54684684	-1.9911547 3.6026416 -2.559516 -0.78252745 -1.5383657 -5.7474794 -3.5699754 3.1949842 0.34096906 0.29456174 2.6557226 -5.0946007 0.3851475 6.50716 2.3116932 -1.715472 2.577552 0.38722736 -7.209452 3.508251 -3.7443528 -3.1077034 0.23918964 -4.764115 -0.08454378 -1.2308728 -0.4947054 3.709335 -2.3850923 -2.9742146 -1.9185634 -1.57575 3.9509635 3.3076932 1.02991 5.077658 0.7789567 1.6567253 1.1967056 1.5733781 -0.3669713 1.7761736 -0.86321706 -4.1154666 -0.099870935 0.4657688 4.868333 -1.3925228 -0.55683744 1.5469652 4.7849197 -0.9841894 1.1413187 4.2898254 -0.75739485 -1.6112189 -2.9795294 -4.569992 -3.1521597 0.0776276 -1.191082 -0.19025642 -1.3259552 0.06635344 -2.6574714 2.3048856 0.3124892 3.685971 -1.1353745 1.6813643 2.3426168 0.9582133 -1.9161915 -1.5781958 -2.134675 -2.3999305 -3.827102 4.10439 5.232147 5.7227163 0.7084288 -4.872459 0.7390356 0.9471896 -0.50417227 -1.1573156 -0.38949403 0.6135621 3.1703465 -2.0588295 -1.4477531 -2.9332237 -0.10965288 0.38887963 0.28435338 1.1707889 0.5748466 -1.4498826 -4.474361 0.070770316 -1.8501339 -3.4668875 -5.0305414 -2.1040993 3.0304093 -1.2407469 1.2646239 -1.9131763 0.30985472 0.298661 -1.0786124 -2.2715526 -2.6291337 -1.790422 5.266789 -2.3628676 2.479986 0.016440853 2.395349 5.054698 2.166054 -0.98176295 -5.0267606 -2.7184637 4.848216 -2.7889953 4.252603 3.9844673 -0.4468158 1.0328834 3.8069682 1.255658 -6.4973116 1.2998191 7.2372475 3.295167 -0.6042692 -3.741587 3.5882878 6.170423 -1.2769485 -2.3527603 -1.5634787 4.4272203 7.0212407 -3.3364966 -1.2765753 1.7859247 -2.8728318 0.4578887 5.1930685 -1.665337 -10.537964 0.19397639 -0.74192166 -0.3689926 5.190522 -0.2838586 0.100908786 -5.1657705 -1.9515963 0.40860146 -2.7227488 -1.5567057 5.3024745 -4.919161 6.5753684 2.448844 -3.4000053 -2.3736854 -0.83058566 -0.338903 4.920568 -2.2874138 1.924201 -1.0969379 3.8703375 1.5658004 -1.0359334 1.2914095 4.5915895 -2.8360906 -4.79588 -1.1575469 1.8967334 -2.4775941 -5.000328 2.6113768 -0.06989756 -0.6391781 5.431243 -0.30575782 0.58418864 -0.2560164 -4.9539027 -0.43137515 3.5995848 -2.0048704 -2.110169 -1.9524832 -0.7534353 -5.8821573 0.81293124 2.8105054 -0.71655893 2.167584 2.4592023 -2.2843854 4.975898 2.3563688 -0.74312294 5.3191595 1.2601092 1.2946857 5.7607956 0.16713223 -1.5957545 2.0165339 0.15944616 -1.4657733 0.42845523 -5.192582 -4.9348793 -1.3357303 -4.9420714 -0.45231485 4.456073 -2.0711336 1.1871457 -4.2653303 1.0282401 5.9040504 1.0635215 -1.000139 -2.123297 -1.3476615 -0.9181337 -0.22972602 1.4368374 -0.43077022 1.2991319 -5.1992574 -3.9254665 0.32262763 0.41536242 -3.3020287 3.7123127 1.4858047 -2.3616824 1.297592 3.6210637 2.684933 2.1919143 0.016162649 -3.4865308 -0.25214365 3.2802296 -4.058775 2.2612522 -4.5561585 0.054359168 -3.6074746 -4.390187 3.0341265 -6.1784797 0.20476757 -0.7880507 0.5436857 0.6239555 1.6012785 3.0208364 -0.21363325 1.5045737 7.6570454 5.846581 -1.5013614 3.123944 2.884543 -0.3891954 -1.8183649 -5.11421 -4.207381 -2.413882 3.7126899 2.8527336 -3.145777 1.8723079 0.21399345 3.4566653 0.06746641 1.7660867 0.14328921 4.547104 -2.786917 1.6431401 -1.9976437 1.1031393 -0.28151223 2.1730933 3.023738	Xanthurenate is a quinolinemonocarboxylate that is the conjugate base of xanthurenic acid, obtained by deprotonation of the carboxy group. It has a role as an animal metabolite. It is a conjugate base of a xanthurenic acid.
57320776	6.4431443 5.2851543 -3.12508 -4.861436 -5.5944557 -4.2985215 -4.4756904 -0.8401687 -0.28315455 7.8656507 8.520738 -11.798034 -2.620314 13.50879 2.0464091 -0.44039416 10.528948 -3.8453686 -8.380087 4.7255983 -8.426674 -9.713485 -8.315788 -2.3436491 -9.829428 3.717818 0.32192853 19.089947 -1.0261406 -6.9111524 2.8044248 2.0095387 -3.6273603 7.5475955 13.470351 1.2182728 -2.7393909 3.8464463 -7.144055 1.3238634 -5.7133846 -0.16239518 12.220325 -4.1756177 -5.5515547 -3.7456965 3.5044072 -0.68512 -0.8308375 6.3110495 6.171516 -3.6412694 5.1114473 1.0910853 2.4269073 7.1173797 2.3373475 6.463293 -1.1068128 -2.099923 4.849623 -11.08527 -1.7371482 13.190415 -2.9441986 -1.3207989 4.3776727 5.015593 2.312738 -5.1234083 -6.338324 2.997597 -9.051936 -2.3510919 4.1107965 -5.5587025 -1.388379 13.007698 5.555772 5.5911493 -3.7829175 -0.13600299 -2.3381205 9.558045 4.5291195 -7.145519 4.8720565 -5.4559617 17.029896 -5.9144893 3.9659886 -2.7397852 -3.6954985 0.44242308 -1.8413014 7.5083385 -1.6553627 5.001906 -5.3501883 -0.33402586 2.2808504 -10.668613 -7.8593845 1.4354908 4.6405044 5.832051 -9.029307 -6.949737 -5.2152834 10.201921 -9.899387 3.734702 0.97655874 -0.8214806 5.2921014 -6.1579294 -1.1125104 -0.88901126 6.7840314 11.633442 4.929333 5.423528 -3.8742197 -0.79261863 7.494549 -13.795767 11.519438 6.2636404 -4.629176 8.12404 7.272728 -0.4167811 -11.384954 1.7518787 8.384375 2.9264798 4.259829 5.4742656 12.309282 6.8535542 -9.927221 0.7824044 0.109113514 6.555665 0.76593655 -8.813189 -7.986759 5.782516 -5.539466 -1.118746 -6.3732476 -4.8977823 -9.589379 5.7667212 5.1713796 -4.861548 4.096886 5.7505646 8.521212 -4.356561 -5.180016 3.0829935 -6.5487676 -6.9681773 -12.602373 -0.6634281 8.574537 2.4269557 -4.238131 -3.0773807 -0.9332317 7.6756196 -0.47036055 3.0849354 -4.9154854 -6.0842247 -1.5986302 9.614287 -6.153108 -2.1505485 -1.6336045 6.5679398 -6.5590296 -0.13506944 6.613236 2.0181231 -4.0509734 3.168452 3.5799832 6.475166 7.6148005 8.2318 5.196612 -9.045289 3.6313393 0.18871118 7.4412007 0.9469049 3.14278 4.377631 3.676362 2.2286863 6.8998537 9.479837 3.6189952 4.2924366 5.666639 -1.0718467 2.455191 5.6180887 0.03292032 -2.503313 -7.041042 -7.4392095 1.4849881 2.3206463 0.5402083 -2.8106792 1.0437106 2.014711 5.3675847 -6.431859 -5.854194 0.2904217 -2.248695 -7.8731694 -3.393116 1.8063383 -1.814435 8.095064 0.3359267 0.10116066 3.201421 -3.8932343 4.8080373 2.1073446 5.68657 0.044193193 -0.6071602 -9.371407 -8.546186 0.012289435 -4.271398 2.459504 -5.909966 0.7473161 -0.92287415 5.7977004 -4.657821 -4.893238 3.085331 1.645411 -1.8365037 2.8942604 -1.1023612 8.280643 6.2658687 -2.863122 1.1018194 2.1598759 -7.440916 2.1553311 -6.10826 1.7850275 -3.7493136 -2.5432365 3.0878456 -1.3590122 6.710783 -1.8506932 -0.55588496 -5.0170975 -4.4051867 9.640948 8.888824 -0.87328535 -0.9604515 1.1648252 -1.6649499 -8.787314 -13.385344 -2.488423 -0.4134345 1.3820302 2.4868233 -6.3156624 -13.089687 -1.256209 11.471489 5.0304017 5.6348286 0.16555968 14.053672 -0.12818179 -5.622705 -15.957787 1.076139 -2.4829118 0.52209806 7.001527	4,4-dimethylcholest-8(14)-en-3beta-ol is a 3beta-hydroxy-4,4-dimethylsteroid that is that is cholestan-3beta-ol in which the hydrogens at position 4 have been replaced by methyl groups and a double bond has been introduced between positions 8 and 14.
86289881	0.4763657 6.922042 3.3092573 -5.399188 -0.30792436 -16.58681 -0.798404 3.4696777 5.9332795 4.5991926 1.581006 -8.82075 -6.963145 5.4159493 1.7158108 -2.14663 3.8084302 -2.6078372 -23.901176 7.924353 -8.38933 -14.052991 -7.5050697 -10.714473 -9.114442 6.064894 1.4164532 11.654604 -1.7819526 -6.751881 2.9058874 -4.406659 1.2010516 10.303169 18.484945 2.9728596 -7.024426 14.947317 -1.7511587 3.8216527 -10.359236 -2.3780844 -0.7000598 -1.0089666 -8.276516 -1.5405012 -1.4792782 6.1981597 0.1331849 18.948792 9.24843 -1.8529844 9.978492 1.9988614 13.032416 -3.3781767 -1.184647 6.1126513 -2.0883322 -2.2664204 0.4064211 -11.5029335 1.3525952 13.02472 -1.6268418 -0.5158657 2.6618047 3.4259083 2.1995318 -8.31176 -0.52560127 4.402326 -10.931595 7.572198 -0.74923855 -4.636912 -13.154377 13.052813 0.09148534 4.6109443 -12.22863 -5.8621163 -3.164761 6.422007 5.3374386 -3.5918338 8.323207 2.7513716 13.472118 -6.9102836 -0.033723675 2.7297797 3.2623458 1.0463792 -1.179011 -3.1842995 6.2584968 2.1346462 3.425198 0.5020672 9.515427 1.0598596 -11.934957 -1.7641617 1.9312589 7.115165 -1.3481493 0.32139412 1.8706534 8.953581 -8.634622 5.649776 -0.6107789 -1.8819174 11.370469 -7.8749986 -3.1603441 6.238715 10.875198 10.376107 12.90554 4.0559325 -12.256038 -2.8793004 5.088092 -23.311779 16.165966 11.8268385 -9.955931 8.371634 7.060135 -1.6989708 -12.504211 13.348382 19.580765 1.6965818 6.789273 0.9416076 17.96395 10.048602 -10.316742 0.8999584 1.3463243 5.4536057 21.109695 -13.388693 -9.618074 17.899073 -14.667624 2.7535725 8.615811 3.0124612 -12.101089 4.317206 -3.562008 6.3726325 16.786636 13.353984 21.823399 -5.1990275 -19.660707 2.1882808 -9.265895 -5.891279 5.533234 -1.2144308 23.47905 12.798077 -10.136975 3.753299 7.7177105 13.887737 3.172467 -0.14049312 -3.920452 -0.95818573 16.660559 12.038678 -10.122306 -8.683217 -5.0191474 1.4872392 -10.611241 1.7219491 5.7186384 0.04428666 0.4075054 -5.5071654 4.894058 5.6348567 7.2501907 12.754156 0.12969825 2.2622442 0.39690733 5.5745654 2.2704573 5.650008 4.9724693 3.7206447 -3.4466958 0.04538755 7.28326 12.148655 5.375062 -4.8191504 -0.9481826 0.31574523 0.14118624 6.4519367 0.47418383 -3.0669034 -4.7327943 -8.599421 -4.1172566 5.5269966 -4.591789 -0.6374286 7.823914 -6.1430044 -3.6280208 1.7132388 -3.9778519 9.306962 -13.544898 -5.210548 -10.824068 2.739379 -0.70595425 7.060982 2.3251157 2.6879942 -1.6832013 -1.1714942 -1.3301009 1.3576331 15.971629 0.39095107 -11.448397 -4.3410378 -4.912984 -2.942663 0.12286659 -1.6004928 8.297992 4.1626096 1.5878702 -5.5846515 -4.623322 0.61590075 7.212717 1.6469377 -6.108213 4.756157 6.0055914 4.946122 4.3146315 -14.453297 -7.8738813 1.6688095 -5.590758 -6.544128 1.3206626 -2.1751864 4.9020934 -2.3211672 5.6115665 -2.243989 10.777352 -2.537376 -2.962451 -2.693763 1.4986453 1.2941284 11.9803915 15.877473 -2.8108816 -8.085648 7.314633 0.6669091 -3.7847683 -3.7296653 -0.1284673 -0.73565155 10.227982 -4.554168 -4.77231 -5.0191994 12.626132 5.6285486 6.923328 -3.434424 17.251339 -2.5062783 3.1026857 -16.77506 2.2321517 -3.4874127 7.186467 6.553021	Glas#24 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#24 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#24.
71464583	-2.2836213 6.593425 -4.7590876 -4.8621397 -1.597215 -7.1364055 -3.6102693 5.310717 -3.1106756 3.709175 4.720859 -10.462479 1.6520377 4.1824737 0.3168193 -4.2545376 -0.044897184 0.562387 -13.055806 4.8878517 -6.556373 -8.593944 -5.491801 -6.723793 -2.4293966 3.3653011 0.38464326 5.345883 -4.4518256 -7.7041707 -1.4332328 -3.6819324 2.9502327 6.7486897 3.0871928 7.12809 -2.6346138 5.646989 1.2027038 6.783874 -1.9305738 -1.7590089 0.54214936 -2.707237 -7.155424 -0.44797337 0.0603092 0.34110504 -3.9754956 5.5360703 6.0993977 1.815553 1.3561617 4.902093 2.2173357 -0.7726773 1.1739455 -2.1746101 -0.46206072 -3.6378417 -1.2987393 -4.7420945 2.4382052 5.056424 -3.2980456 4.4444385 3.8719666 4.894839 -1.5558833 2.3558905 3.3382628 3.3697665 -5.0695257 1.2110174 -2.6084251 -1.4342312 -2.136067 4.870516 2.5176964 7.2682657 -6.1839695 -4.0710077 0.9326425 5.41436 2.8427567 -3.1240826 1.0026413 2.0389452 8.722494 -2.651037 -1.5770817 0.53830326 0.6667575 1.957076 -2.1492617 2.85719 1.7772865 -1.582955 -4.3105993 1.6769693 1.0544573 0.28309366 -7.0358624 -3.978643 0.42701796 -1.3707511 0.7210828 -0.55899507 -0.8235244 2.6190393 -4.934116 -2.8210173 -6.16797 -1.3196789 1.996382 -0.7357503 1.5285614 1.4319057 3.9406364 7.075646 2.5274854 -0.33631772 -7.6290536 -1.5467224 2.8636134 -5.586699 8.114851 7.6643906 -1.5561361 1.138098 10.093639 0.84434617 -3.8142085 1.4789009 8.59918 0.18737096 -0.99202543 1.1648738 10.236715 2.4341106 -1.8009094 0.45898205 -0.10102379 6.1596413 8.551686 -8.739652 -5.142846 4.278096 -5.111452 0.53131443 4.6627626 -3.0804715 -9.550016 2.6629574 -1.7740167 1.4371071 8.791813 4.6450953 3.3770704 -2.6647303 -3.9444993 2.925964 -3.4121938 -6.054663 4.381421 -6.244619 9.324732 3.832367 -3.91918 -1.5646 -1.7675517 2.4661782 3.2483017 -1.452759 -0.16394031 -2.8945158 10.66499 3.92689 -7.7090034 -7.119778 4.8243265 -2.4456685 -8.789744 -1.1987945 5.6028204 3.79287 -5.3883724 2.5134575 3.8983264 3.4760516 6.7989764 6.4753 2.463699 -4.0511355 -3.8860419 1.4459997 2.6584165 1.9248887 1.773316 -3.707715 -6.3858943 -6.059327 0.9915189 2.9965339 -0.41963738 -0.06343302 3.571022 -2.2053578 5.9074707 2.4554455 0.5860456 5.850367 3.0010815 -0.90537816 3.966522 -0.12373496 -6.6834702 0.6100071 3.8776817 -1.1187531 -1.0353932 -0.040401954 -4.531471 4.124851 -11.46341 -0.49020755 -0.16207021 -0.08806081 -3.998361 0.9769488 -0.98225296 6.254662 -2.0427876 -6.3630404 2.2620354 2.0231905 4.293243 -1.7366841 0.47714415 -2.9817991 -1.7013514 -1.9868528 -2.30745 -0.21683598 0.050968155 -4.744 2.0600746 -2.6345463 -4.452965 1.3570092 7.1217985 2.891454 -1.6629119 3.157195 -3.926982 -1.255003 7.1886344 -5.060542 1.1411864 -1.6472697 -0.5720633 -6.9645777 -2.2733636 2.3423831 0.5008932 0.5319307 6.392655 1.055654 3.861865 -1.2593865 -2.1084774 0.9488472 1.7979114 6.3882513 6.682307 0.014017755 0.36775208 1.3436819 1.5594742 -3.9980228 -8.263245 -3.5612137 -0.4350959 2.606736 8.550703 -2.2462687 0.24609423 3.052112 4.8136573 -0.027500749 6.9282227 0.45940176 5.664999 -1.8804929 -0.3544261 -5.849243 5.3274155 -0.060977917 2.108256 4.656261	5'-(N(6)-L-lysine)-L-tyrosylquinone is an L-lysine derivative in which one of the amino hydrogens at N(6)-amino is substituted by a 6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl group. It is a L-lysine derivative, a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a member of 1,2-benzoquinones.
7583	-1.6400735 4.7641015 -0.22325939 -2.5647237 1.5737436 -5.53548 -5.450757 2.1246252 -4.6535654 1.0489357 3.3812375 -2.0368621 0.8101506 3.702784 3.1859794 -1.7546413 0.18465418 0.19827546 -5.217795 3.1651103 -3.5052223 0.6906196 0.35211742 -4.3741956 0.14328715 -1.4926486 -1.5395039 3.905634 -1.0285048 -3.0143323 -1.5082601 -0.28930473 1.6347928 0.46598607 -1.8657974 2.8075879 2.8336961 1.1936687 -0.5059244 -0.1275299 -3.1692865 2.8126109 2.411549 -2.8460517 -2.2022347 -3.5486083 5.1333756 -2.5774367 -0.7082941 1.0579333 6.0194025 0.89425075 2.017671 0.8050965 -2.8545861 -1.3253545 -2.2306013 -4.082451 -5.0215745 0.5896511 -0.35325697 0.79051995 -0.86808443 1.0238217 0.13662654 2.542447 -2.1783078 -1.8650157 -1.22508 2.5084887 -0.69192433 3.2260833 -1.6787283 2.1261957 -1.7666261 -0.7728239 -2.3097272 4.249673 1.8245356 4.328382 2.9662263 -1.8186636 1.4649429 -0.86741966 -3.039913 -1.8518786 2.0304604 -3.2817235 5.2975507 0.018612266 -0.74796206 -6.584977 -0.0039625224 1.3228455 1.5407152 0.2775329 -0.86521447 -0.23952949 -5.274644 -0.17219892 -2.748652 -1.4964395 -2.7156966 -1.7054815 1.8232769 1.6608423 0.98815024 -4.635599 1.3350636 0.37743178 -0.14230408 -4.8298955 -3.6225586 -1.6782727 3.7024121 -2.8928394 3.0939472 1.2013012 0.01755774 2.2438438 0.047341507 -0.79589754 -3.3459601 -0.7022642 6.7043147 -5.182543 1.8381655 3.4377508 1.312282 -1.21783 3.8198793 0.3641934 -4.339901 0.7755245 3.1296854 3.2896574 -3.0119731 -5.0556526 -2.1535583 2.099529 -1.4092289 1.0149413 -0.036089674 2.7052426 8.546972 -4.3138323 0.23895559 -0.28987122 -3.3173447 1.9709603 8.365162 -5.2272615 -8.528503 1.618945 -0.7811243 0.5532826 1.3825259 -1.3261802 0.9748709 -6.1681366 -0.09802353 -1.0917455 -2.8040268 -1.2479789 3.5033584 -1.0867003 7.6371856 2.6554284 -1.9554579 -3.5407794 -0.3715963 -2.4030073 4.7018433 -0.68138117 3.7924693 -4.399328 2.6354663 -1.719424 -5.9656525 -0.6274413 5.916955 0.94696623 -4.0033927 -0.76392806 2.7583542 1.1278988 -5.7688255 1.8896432 -2.750226 -0.27837586 4.99956 -3.19142 -0.5505114 -2.812942 -4.55889 -2.7107694 2.832714 0.34888574 -0.98895395 -0.20758379 0.60581 -7.46235 1.4893516 1.7945421 0.80403423 0.022001013 0.07316628 -1.2469468 4.5461392 2.4038496 -1.3531032 5.3447976 0.8503393 1.9149785 3.9802196 0.92749745 -2.9848635 2.572537 0.035852283 -3.1324816 2.825458 -7.048132 -4.6197414 -3.3107562 -5.3561144 0.5615157 5.4120007 -1.2065709 0.6633793 -1.9552609 1.4166266 7.097461 2.3591425 -1.2976956 -2.6056707 -0.85123295 -3.0408356 -0.18026601 0.76935613 -0.71170866 -0.49936575 -2.9349744 -1.6457456 0.18253237 -1.4037681 -2.1840267 1.966865 -1.1794382 -3.999848 2.5867891 -0.5647481 5.02982 3.7658663 -2.0982757 -3.5984075 0.319603 2.215425 -3.323214 0.52913874 -3.8593462 -2.365711 -1.0673937 -4.640276 1.6609606 -4.6174917 -2.1781318 -3.1864634 1.4990417 -0.15600452 4.0108643 2.1823614 -2.2397282 1.2688723 5.884589 7.8930473 -3.2944283 2.6407354 4.1507525 0.2683499 -0.8198217 -4.7003064 -7.083439 -5.1531787 5.2832446 2.0668147 -1.091283 4.8033476 -1.5917454 3.017279 -0.7078257 1.2646089 2.161334 4.6606708 -1.3269964 1.9168322 -2.4833221 0.4280445 0.5169246 -0.16689633 3.4947612	Diphenyl ether is an aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla. It has a role as a plant metabolite.
91825629	1.3647176 2.115334 0.7370806 -8.024793 1.7467623 -5.9171095 -2.569714 8.108737 -5.152288 3.6280477 6.2306566 -12.426621 1.8827391 1.7016007 0.36332983 -5.488281 -0.122041985 3.7571557 -10.989421 0.6798469 -7.6947 -7.217847 -0.7124473 -13.795027 -0.89653915 6.7867646 0.5466119 10.5151205 -7.0661745 -6.738787 -0.38000485 -5.5756345 0.84962904 6.6439185 4.9952407 6.934642 -3.821958 12.216888 -2.8838067 6.917555 -2.3600686 -7.8393826 0.18118481 -4.9144993 -8.847549 -0.70242727 0.8916728 1.6115329 0.19929403 8.9212885 7.690998 2.821483 5.90391 6.987617 3.1021564 -4.916119 -0.4680838 -4.33133 0.4875263 -2.1410687 -3.9140978 -11.352729 1.4183573 11.091072 4.538444 0.59246516 0.48911327 0.028272254 2.74139 0.08251673 1.0685132 -1.5231348 -4.4576616 5.4881563 -3.4785695 -1.619023 -3.5698333 9.239276 4.0939636 4.244068 -5.4580793 -3.2830367 1.3486596 5.8135085 2.830593 -1.189353 3.8965878 2.338712 14.22139 -6.119445 1.1433994 3.993321 4.117055 -1.3184483 0.86642206 0.018023726 1.39527 0.7609243 1.6683394 6.2845263 2.9460564 1.3774452 -7.060857 -2.1480823 -5.841902 5.2416177 0.9387651 -0.6492054 3.9817932 7.611401 -6.4853287 3.3973274 -8.555192 -0.6570419 2.5823016 -2.090004 0.4309127 2.148312 6.0897903 11.863221 11.838938 3.556401 -7.8687096 -2.1783302 4.870757 -14.481342 8.042843 11.798436 -0.13038671 5.1622114 12.550006 -5.9186115 -6.8961425 3.953954 9.317556 -0.15795398 2.9149363 2.115554 13.634115 2.1498017 -7.145737 0.846057 -1.1621689 7.1557136 12.199523 -15.859465 -4.300628 8.141514 -9.199892 1.2145708 5.1102986 -1.468923 -11.765129 3.833298 -5.4689693 2.8592339 7.300465 8.83046 11.764006 -3.5149028 -9.116342 2.2591763 -5.399709 -9.243522 8.836787 -0.7778539 8.40239 9.378941 -5.130235 3.9369452 3.2031136 9.323035 1.131372 0.68713856 -2.0288956 -2.530591 13.601525 5.219537 -12.462726 -11.057389 4.501278 0.58948183 -7.6245756 0.4933943 8.472495 4.422662 -4.7930074 2.9993334 4.0288982 9.292543 4.5788393 11.096741 -2.903222 -0.9595182 -3.5077913 0.07730348 1.6242472 5.4873633 2.8877308 0.2090174 -6.573745 -3.8829076 4.1684766 4.9853606 -0.074413806 -7.293808 0.59521747 -0.89859 2.4048119 2.0819025 -3.765344 0.84448534 4.425313 -7.9901357 1.0797639 -0.74923503 -6.6298594 0.08056937 6.188885 -4.677984 -2.9743135 2.486485 -7.6044903 2.6857626 -18.26741 2.111438 -1.425795 -0.6104335 -5.952989 3.5013423 2.3697968 5.233274 -3.3602948 -5.807855 0.13945654 0.019666567 9.077932 1.14973 -2.5471883 -0.5324031 -0.5511789 -3.9420257 0.10590986 -1.679864 3.8103821 1.9212608 3.3358092 -2.196666 -5.435634 5.5054526 6.4105396 1.8924909 0.08374824 2.0878797 -1.7310009 -2.7499437 6.825408 -6.9072423 -5.739045 -6.563143 1.9321879 -7.2015386 -2.5447097 -0.24389057 2.243743 0.97602093 0.23725203 -5.5130982 6.303171 -0.48134327 -3.0382679 -5.380472 1.9285269 6.7631884 5.2895646 6.582082 -1.3260528 -0.4312948 5.5166626 -4.4524884 -9.177275 -2.2589579 -4.328373 0.9349725 9.731679 1.6878963 1.76955 -1.2336004 9.135189 5.3582225 8.147973 3.5291355 7.128652 -1.8562037 2.8050902 -9.281566 6.3886805 -1.0397184 3.4706492 6.130459	4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxononadecyl group.
9953940	-3.1888328 5.7573156 -5.730551 1.2985147 3.4856625 -2.7023609 -15.353564 -3.067838 -2.3588312 3.1171021 9.644979 -5.609459 -2.698751 11.020735 -3.1545973 2.5463626 10.578967 -3.122343 -17.580847 8.3095 -11.52218 0.8484771 3.5068123 -6.7145195 -5.9653807 0.10122051 -0.17196281 6.8511286 3.9938152 -3.0852375 -4.3233495 2.9413302 8.188792 12.4612 -0.5551907 4.0038166 11.702739 0.7000434 1.1377606 -4.9933825 -5.125105 -3.720209 -0.8961114 -5.3476405 -7.9753 -4.458707 9.688754 -9.360028 1.6855621 -1.7361524 6.402764 6.3865805 8.766736 0.60145515 -2.0947762 7.0277452 -0.8615761 -7.951725 -7.2598867 -6.299935 3.9265409 0.470001 2.5954778 3.8235295 -0.831512 1.3507042 4.4046173 4.251841 0.11422725 6.5972433 -0.8283176 7.5489626 -0.8440365 -1.4917599 -6.756301 -2.0799549 1.3231328 3.9048016 15.148846 3.4350047 8.900212 -2.9355571 -1.5404698 2.38349 2.1818976 -4.890158 1.7317137 2.3213413 13.093192 0.21579635 -10.047204 -13.987075 2.6742837 0.6611237 -0.17780295 4.0418596 3.7461157 -0.83180726 -5.671306 6.607658 7.237193 -1.8322741 0.077399075 -0.38650864 -3.7039785 5.924938 2.7241898 6.972496 0.11645567 6.2985697 -5.5871954 -2.8187723 -0.35764882 -6.5787997 -0.94023544 -5.2928147 -6.062337 3.2842789 0.7438292 3.1412342 7.4672894 -11.574134 -7.679876 -2.9783783 1.1805193 -4.4236217 12.60877 6.6953006 0.11402264 6.8792834 5.5163407 -6.85393 -14.596322 9.285147 11.299943 6.6164346 -0.09016435 -4.7501464 1.9079274 4.0209804 0.534775 2.7716405 7.4010034 7.968812 9.731014 -14.337444 -9.472149 9.91658 -10.363651 2.313997 3.980419 -8.245898 -5.055729 6.5146976 -2.745895 -2.556189 6.302895 5.981581 -3.5695856 -4.0737967 2.9370272 -2.4321468 -6.074822 0.35740662 -2.7369232 -8.248751 16.409552 1.5952239 -2.5500584 -5.175891 -6.6625323 -2.2897084 15.027042 -4.209832 12.2457905 -9.614817 9.306141 -3.700471 -3.4682972 4.6803246 10.802314 2.0807312 0.29754117 -6.9932914 11.413874 1.0951159 -11.190037 3.4887402 4.9041214 3.3533216 18.24068 2.6072023 -1.6867793 -9.704975 -3.1929562 -2.4647222 0.5018889 -6.422425 -2.0213335 3.1941564 8.0813465 -3.4472175 3.2378023 -0.12916018 -1.6151302 3.6959934 -6.5958986 -6.207376 7.8136764 0.37319827 -6.4488077 11.453293 4.7099857 8.533899 10.8193655 6.493459 -4.3119054 8.062205 -9.872385 0.32357198 9.514587 -13.144621 -7.1183233 -8.403063 -6.5621786 -1.9499661 3.367123 -8.764389 5.875872 -2.732141 7.2305765 18.063364 3.422974 -2.1184154 -1.4134704 6.537161 -2.3813016 5.8115964 2.7523487 1.2995543 2.7873983 -7.153064 -2.5991404 10.320603 -2.2895112 -0.37080565 11.0483885 4.3018074 -9.860008 0.71841943 2.9140327 10.944409 14.778313 -1.3124878 -11.403708 0.42664835 4.94181 -9.252527 3.6912107 -6.882156 -2.165283 2.553962 -6.3209424 2.0989413 -7.1415806 -5.6385083 3.1182323 1.5422177 3.6444159 3.5025373 6.1392317 -2.8320005 7.3546724 10.368396 20.359444 -9.053616 3.6720831 5.9857383 -4.60264 -4.3886547 -13.148777 -4.3144407 -13.456975 6.6089053 4.5428815 0.5967187 -1.7579353 -8.868156 -1.2745812 1.511245 7.091067 6.8063593 7.763212 -6.8405657 7.1516542 -8.9590845 0.4700661 14.994558 2.9901447 2.919683	Fipronil-sulfide is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfanyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a member of (trifluoromethyl)benzenes, an organic sulfide and a nitrile.
25245693	3.049587 4.5909095 1.7802359 -2.4036007 -1.4852445 -6.4232264 -0.4538278 3.5283613 -0.23703487 2.673733 4.715104 -3.69032 -0.5303078 -0.9571116 -1.8692496 -3.23552 -1.0055022 -0.03966409 -5.080079 2.4521174 -5.5432906 -5.5768476 -4.346831 -2.9823053 -3.743228 1.8439434 0.5974247 2.3165097 -2.6407316 -4.0269237 -2.5380347 -2.5936074 0.62304795 2.4338784 3.3857005 2.6345172 -0.31465235 3.7364304 -1.1844244 4.5909457 -4.078171 0.043138087 -0.036859296 -1.5944345 -3.4052634 2.6523178 1.7524598 -0.7498892 -3.1676018 -0.70686847 6.194689 -0.43549109 2.038354 2.5141401 3.9830194 -0.58259326 0.9653754 -1.7139649 -3.4071755 -1.7350215 0.66707796 -2.11539 1.5706506 2.5075297 -0.9172993 2.3434799 2.641938 0.64033973 1.7054132 0.007836208 1.6486223 3.4809327 -4.2299047 -0.6823703 -2.0801466 -0.75381273 -3.785012 -0.059319697 0.0913634 2.618842 -2.1644745 -4.5451202 -1.7405512 -0.22670668 0.34954175 -1.8552824 2.098228 4.1490574 2.3335626 1.2021264 -1.698642 0.34312344 -0.13062859 0.95135605 -3.2158046 3.0103528 4.4718823 -1.5394672 -0.14525007 0.19681446 3.775338 1.2145592 -2.6930594 -2.619013 -3.3936114 -2.8880925 -0.6708228 -2.136584 1.3775332 2.827778 -2.5817723 -3.0318565 -2.1567705 1.176659 4.5670877 0.78109014 1.0998899 -1.6239594 2.447572 1.5152527 4.1059833 -1.5216366 -6.8334823 -0.32752472 0.62385017 -3.5855682 5.5500073 5.4752784 1.045683 1.6398996 4.17317 0.62509817 -3.7012193 3.3710709 4.379496 1.0064688 3.3319063 -0.08284488 6.5476255 0.23108968 0.6587554 -0.5963426 -0.96843594 3.2856789 5.6568055 -5.124497 0.093988165 5.3062243 -0.9245344 1.021311 2.1041086 1.2600185 -4.1122265 -2.7594988 1.2678291 2.0189364 4.6755085 3.373838 2.9333944 -0.26928073 -3.834851 2.191888 -2.8375182 -3.1751218 0.6875141 -5.158022 4.8508725 1.4073067 -4.816354 0.89684904 1.1010782 3.5757692 2.1315637 -0.6365739 -0.43252426 -2.2845457 5.89123 3.487528 1.8803256 -4.3196697 1.6547809 0.7290022 -3.4746203 -0.80247164 1.0048919 -0.25251615 -0.3001528 0.3549556 2.0347173 1.5387841 3.115419 5.477216 2.0248618 -1.0531809 -3.6581197 0.44703856 2.7193038 0.81409067 -2.863586 -2.0021687 -6.304052 -1.786494 2.9547708 3.745433 1.5531873 0.9888814 1.4421782 2.2803652 3.6403189 4.0881295 -0.37484857 -1.256696 -0.8225821 0.027874067 0.6337155 -0.011691451 -2.1359315 0.4930251 4.5353575 1.4271781 -1.3948585 0.10761414 -2.991382 2.1588738 -4.8649635 -1.92378 -0.36564595 -0.29034594 -3.042851 0.34493053 -0.4074819 3.923998 -2.541161 -0.715169 1.161397 -0.4780147 4.1027384 -3.0663228 0.013377845 -0.60577416 2.3414598 0.82908875 -0.5305436 -1.4046092 3.281098 -2.0391762 -0.56240124 1.9454744 0.49355358 0.02587618 3.0196302 0.75426555 -0.3727807 0.43186688 -1.076417 0.9425233 0.8943401 -3.4794576 0.90373987 -0.41604507 1.4252498 -2.1157966 1.4375386 -0.94235116 2.3414571 -0.30992565 0.30866614 0.043779973 2.0927775 -2.7789586 -0.76525354 2.2948947 4.023042 0.10166776 5.520302 1.7724416 1.4176548 -4.677354 -1.1858636 0.5957314 0.53298324 -3.3077776 -3.6458578 -1.0066253 3.1274827 -2.8030298 1.5674375 -0.76508266 1.1034366 -0.6497384 6.629926 0.20943558 2.3840864 -2.9802675 0.31496623 -2.4570632 -2.161533 2.458664 3.3853698 2.8806553	2-amino-3-oxo-4-(phosphonatooxy)butanoate is trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid.
51040899	-1.0352585 3.9487243 -4.9890547 -4.578384 -3.5132449 -7.8034515 -5.629892 2.523024 -1.0425513 4.863333 9.106032 -7.7884564 3.7260087 13.398698 7.957525 -2.1460893 8.356632 -0.3700619 -15.420419 0.4681907 -1.2425892 -8.312109 -2.2536361 -8.947331 -0.30615532 -3.2028284 2.7822948 15.975025 -3.0698476 -2.1707473 -0.52768534 -1.4193763 5.4748855 3.1427374 4.8412294 4.3155317 2.4896545 2.5965483 0.7405682 -4.748138 1.9941067 0.7437432 0.9952794 -10.289367 -0.72793734 -3.5287843 7.754219 -4.853866 2.24974 8.353709 7.966081 -2.5007412 7.002908 8.240143 0.84470737 3.1034973 -8.4809675 -5.246837 -4.5058193 -4.0614 0.33326766 -3.063555 -2.4413471 6.6727 -4.111298 0.020398587 3.2044592 2.2636693 0.9878011 5.2874594 5.2766666 0.62419903 -5.5707784 0.6007367 -0.9178436 -3.9808104 -9.793759 10.136457 10.074792 3.7789953 -1.5758787 -3.7449312 -1.8557875 1.0430964 1.4709251 -2.5047572 -0.64227307 -6.814322 9.668562 -2.8629801 -1.3520012 -4.304157 2.9503222 0.5441812 0.69624305 2.5836356 3.467561 1.6405344 -3.963155 -2.5089881 2.2929962 -9.94043 -11.779657 -3.8627114 4.5219035 3.8984687 -1.4130342 -3.4243505 3.7028155 -2.003972 -3.963741 -2.0583458 -6.55024 -3.213071 5.577768 -7.8250017 0.43304312 -0.16240755 4.906961 12.102543 5.9322925 1.4108808 0.6955526 -0.7195253 8.543662 -11.8378935 8.110653 6.3009424 -4.835691 6.3790135 4.885447 1.4103634 -13.411541 3.2021952 14.832338 5.2544255 -2.2077718 -0.3756981 10.932632 13.1392765 -7.3057017 -2.6835682 -2.8200376 8.684788 9.653297 -15.168169 -2.758412 -0.38804564 -12.593689 2.4799669 4.46712 -3.6484387 -21.020847 6.3750525 -0.13802627 -0.07728821 8.153606 5.383292 4.19489 -10.397623 -8.983482 3.175954 -1.5974772 -7.7890506 5.8450556 -2.7306762 10.165393 8.864275 -5.434889 -5.4010186 -0.5519557 6.8892946 6.1208587 -0.008475468 -2.486961 -2.982528 7.300885 6.1899195 -5.1568103 2.2951205 4.9345675 -2.3272612 -12.371315 -4.936075 6.5996194 -2.564634 -7.894879 2.4860206 0.08037844 1.7039984 3.5064676 4.3257365 3.2895927 -0.29903504 -5.1393127 0.88303834 7.483756 -3.487274 0.14047648 2.0769427 3.4681861 -9.475256 4.380385 5.781407 -1.1053913 -0.5658239 0.6180482 -5.752776 5.9031043 0.81536275 -4.0355687 7.7302065 0.5756501 -5.8751936 4.941192 1.4704496 2.0822322 1.7041781 1.559958 -3.371416 2.9631262 -3.933018 -6.8623333 2.538209 -9.17294 0.3408113 3.8871276 -1.5277963 2.0431135 -3.1933615 5.635961 7.0181074 2.2523866 -3.699303 -1.5931715 0.2694213 -2.693265 -2.4640758 -1.9825791 -7.357321 -0.24657911 -4.8915753 -5.6383286 -2.419878 0.41590667 0.2940089 2.8744855 0.3581246 -2.7536018 3.1063297 2.033717 7.5465713 2.0680404 1.7244556 -2.6150599 -3.1016524 4.9718204 -9.167474 0.118360415 -4.735637 -2.341798 -9.856641 -7.6108155 2.7302775 -9.173065 4.0569763 2.2752824 4.4455285 3.1391222 4.465287 2.4242764 -4.1315894 2.1149518 13.6892185 6.9601974 -1.263502 4.1780553 7.554525 3.176084 -1.0789866 -16.817717 -1.0401824 -9.053132 5.5241323 7.684235 -7.742585 1.8212196 -0.18671522 12.903455 4.3348985 3.8779087 2.438196 10.01638 0.6053196 0.22990264 -7.7061844 4.137182 -1.5226469 3.1925611 5.052363	(-)-(2S)-5,7,2'-trihydroxy-8,3'-diprenylflavanone is a trihydroxyflavanone that is (2S)-5,7,2'-trihydroxyflavanone substituted by prenyl groups at positions 8 and 3'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite.
86278053	0.16713354 4.376198 -2.8263555 -1.1539726 -1.451146 -6.599632 -8.079796 -2.0995347 1.093025 1.4238914 8.649069 -8.083932 -0.7710397 17.029337 6.5957475 2.9146578 8.584564 1.0728337 -11.275165 8.254162 -1.4007139 -4.9216747 -3.143257 -5.7142262 -2.1912353 0.044256687 -3.4643798 15.268299 -0.18409386 -0.22843555 5.1133003 -3.4556684 5.272923 6.4025617 4.575584 1.6044582 -0.2866142 3.894109 -0.17681125 -6.0717554 -3.911061 3.2614202 1.3279979 -5.8657703 5.341467 -9.329605 8.3089695 -9.301901 2.7741315 5.0263352 5.9604115 -5.3873305 6.54056 3.4777627 1.1733047 4.640314 -7.835849 0.06487352 -4.803484 -2.1404476 -1.0806938 -4.4954686 -6.742978 9.060909 1.8307939 -3.4979181 1.7419665 1.8088485 -0.14479557 2.8857377 0.8524504 -1.0950975 0.25222778 0.059983235 1.0560527 -4.484231 -10.647473 15.12954 10.886469 6.102556 -0.87436396 -4.2072864 -0.5264485 1.8760623 1.179884 -4.2307324 -0.61999404 -7.436286 17.368605 -5.1126575 -2.1868203 -5.000262 -1.707819 -0.61994094 -1.9012481 3.9352188 1.7107801 1.8275175 -1.3780909 -1.4042664 3.5661705 -12.191949 -10.6606245 -3.5243852 5.3602314 5.3741817 -2.4870274 -8.02963 2.5049539 2.9918535 -4.861799 0.36374736 -1.4707365 -0.8975996 10.185573 -5.226443 -1.8515323 -0.51317686 5.4792767 5.7372084 4.8324475 1.4893253 -2.940909 -0.6694665 10.807184 -13.33839 10.062446 5.7693467 -6.45712 6.3948054 0.89366597 1.980416 -11.479043 3.2897851 12.734727 7.554282 2.9619694 -0.6130118 4.0700297 8.642255 -5.284522 -0.78281677 -1.3773191 3.4299173 6.232345 -6.8114495 -2.6293283 2.0370426 -8.254623 1.7823335 4.0376534 -2.7973094 -13.936521 2.4596329 -1.7331723 2.5030615 7.017428 -0.123369075 2.6234972 -7.4987407 -7.8128076 1.580775 -3.992613 -3.9402602 4.3524013 -3.673581 11.700322 7.2471757 -3.98026 -5.2782073 1.238523 3.4858763 6.4916687 -0.72876173 -0.7514238 -0.5143485 1.6698298 6.1647973 -4.3115172 5.124512 0.73366386 2.1521933 -9.151794 -5.1991396 4.56337 -3.3669488 -4.602572 2.2104492 0.7244511 4.0458117 4.3470807 -0.5298466 3.031817 0.70188475 -5.2768254 -1.1890697 4.8397183 -4.24337 0.89420694 1.4485048 5.921379 -5.9581475 5.1534996 5.9676576 3.664558 0.31193253 -1.7017367 -0.7133663 3.2628155 5.417385 -2.6364055 2.6560824 -0.52407545 -4.0599494 3.0061307 3.6682832 1.0072432 1.2387383 -1.5817397 -1.0109009 7.4092336 -9.405178 -5.6638465 -1.1275029 -4.9867883 -7.196997 5.9513516 -3.9925349 2.2938337 -3.3623726 6.84958 6.699741 5.168002 -1.7484291 -0.10676962 3.6956544 -2.5322204 2.2809591 -3.432674 -3.3635066 -1.9694159 -9.581476 -7.0942388 0.118677646 -0.3854874 -1.5147786 5.6256227 1.7847941 -3.0567427 -1.6869918 -0.22336903 8.553987 6.3983426 1.1593485 -2.9245026 0.58024526 4.544216 -8.222962 0.07286656 -5.069689 -4.5741205 -4.0666633 -3.8182552 2.668704 -9.1079855 -1.9088019 -4.099335 1.5107976 2.0087 6.1905637 2.526748 -5.844223 2.2654595 11.680752 11.019941 -5.5874915 3.261446 4.330944 -1.1208451 -3.0818284 -15.449434 -6.5254445 -10.372839 7.68731 5.9209113 -7.364228 2.4240158 -2.7605991 6.78395 0.21584457 1.0638466 0.6232598 11.476059 -2.0854235 3.563978 -9.2029085 0.5728569 -4.3707113 2.2764263 7.7566004	(13S,14R)-1,13-dihydroxy-N-methylcanadine is a quaternary ammonium ion resulting from the methylation of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups. It derives from a (S)-canadine.
91826539	3.0848322 43.33984 2.757574 -77.62463 5.8755507 -80.31567 -25.97452 35.224255 -43.7326 14.661689 41.199394 -64.53495 3.4046104 -29.418417 -13.910488 -38.159756 -1.1015906 -1.0662538 -60.99871 36.524925 -70.5656 -40.55017 -36.063126 -69.57112 -27.015377 26.69428 43.742775 43.92745 -35.27255 -56.86954 8.620403 -30.603418 -0.4590685 55.816326 28.546669 34.791317 -6.217239 39.57883 1.7053437 73.53118 -29.013897 -12.936705 -9.609185 -4.4347715 -81.03222 -10.0879545 7.2398915 16.845034 -23.545235 54.989758 50.92416 26.506897 6.8808255 35.533993 36.252045 -12.476443 43.195084 8.520287 -14.910026 -25.515799 -3.1651433 -29.334421 56.68326 32.46307 -39.82305 33.63293 35.470993 24.538134 -1.4461591 13.959071 -0.27256402 50.47564 -66.44588 3.1395721 -31.65695 -4.114842 -41.331673 3.171178 19.012175 66.74449 -69.89144 -42.989532 -30.41687 61.385155 44.962784 -36.8913 11.104248 31.75688 67.25726 -6.267413 -7.266701 -0.94512916 -17.70796 43.08341 -12.254122 16.306826 0.7162422 -7.4431863 -39.675293 26.160124 20.005358 13.509434 -43.942234 -31.905298 12.514759 -28.288574 -25.456041 -12.195296 -8.690467 65.891815 -55.420067 -40.06422 -52.09499 19.234636 34.22459 -32.914543 20.498514 45.04099 22.309464 57.52713 30.995672 -7.670783 -45.62041 -0.72928077 48.057205 -75.135574 91.11218 87.472725 2.6439052 33.273186 95.46903 4.99268 -60.305286 67.73811 59.126537 -20.502762 -20.728634 -11.351564 98.69305 6.091675 -13.269335 -32.663284 23.180567 57.891785 75.1904 -88.68394 -18.113035 53.066063 -66.13873 -0.43359357 31.714422 -6.643195 -37.507515 21.916891 -17.278688 -7.1448565 60.904312 33.600544 63.07005 -40.247566 -78.7801 -4.515903 -46.31134 -59.0044 25.258312 -60.45624 99.41889 35.83618 -42.60433 -0.4227611 -32.35673 38.67354 26.265148 8.315476 -0.6022076 -38.151794 85.50993 80.26603 -100.85367 -103.78635 61.85986 -8.292908 -38.947678 31.502308 57.784058 26.67163 -22.684525 15.181391 26.93526 55.343052 75.192116 51.85285 14.601101 -43.344208 -34.20305 4.474429 27.402922 30.610888 17.832664 -11.114987 -27.978992 -46.70616 21.36057 43.992645 -7.540703 -16.714542 45.20401 35.29746 36.0052 44.85412 15.541496 7.1352077 12.768491 -9.519104 26.330729 38.7302 -64.50265 -7.4363637 18.909128 4.5602455 18.846706 9.973068 -42.32358 11.364024 -80.0647 6.197277 -15.025126 11.357114 -58.270924 40.043354 -7.925932 19.926508 -67.20008 -28.751928 29.614431 32.02749 39.38312 1.2360287 -1.5350451 11.821683 30.81843 1.0651498 -12.226534 -8.293022 15.167856 -32.538433 1.5717102 -7.4452386 -43.961926 29.805458 74.15503 31.734835 3.59525 30.013023 -33.729507 9.072124 64.3376 -37.578197 19.539951 -22.29125 9.229042 -52.03137 -22.769098 7.242206 10.02551 3.2889445 19.348003 38.782455 62.69322 -22.73557 -21.0667 0.9448984 21.906595 40.423145 72.497475 -25.884176 -11.736766 3.6023664 -25.771402 -11.699707 -47.848103 -7.5725155 -13.419119 26.410221 61.937286 -6.8459277 8.7069 10.430688 33.058506 -26.263178 86.15066 -13.427346 52.39842 -29.532738 -15.209293 -69.66175 14.075718 1.611848 32.51303 32.799152	KGKGKGKGKGENPVVHFFYNIVTPRTP is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
3202	-0.83774453 0.5778813 -1.0683651 -1.2054336 2.4743538 -2.5488825 -2.1112201 0.88646144 -3.7268925 1.7129923 4.1039886 -4.1450906 1.9016811 5.665607 3.242768 -1.5965445 -0.1318811 -0.52615976 -6.492761 2.0251317 -1.8613838 -2.9908872 -0.009572461 -2.2171671 -0.32327273 1.007011 -1.8944939 4.017083 -0.7884219 -4.39044 -0.8592293 -2.0161285 0.3909316 1.5258111 0.7809717 2.5247593 0.42189208 3.3157809 1.3394351 0.20492938 -2.0212169 0.15476927 -0.01701136 -2.0946248 -2.1952493 -0.12954257 4.695507 -2.5468178 1.004147 1.489331 3.5557525 -0.9807199 2.5661604 0.24752185 0.45664263 -0.7482513 -1.8342257 -2.4422445 -2.2798238 -1.0446689 -0.8511963 -1.7311894 1.1326759 1.928413 0.02473265 1.5443606 -0.535216 -0.9958517 -1.2390703 0.0943826 -0.24958077 0.72486395 -1.2309436 1.4799248 0.017515872 -0.3455329 -3.006103 2.720984 2.2694507 3.1681628 1.5364566 -0.2206284 -0.07932845 1.2915719 -0.89719236 -0.9766737 1.9163994 -1.9282969 4.5827403 -0.48121092 -1.2845299 -2.8863924 1.1395438 -0.8458063 0.6584337 1.7067739 1.0989659 1.0186 -2.085752 0.30700025 -0.8332939 -1.9844337 -1.4937629 -0.13281286 -0.6681961 1.1086712 0.15538387 -3.1800604 1.8663335 2.0290337 -3.150571 -1.7895664 -3.4409676 -1.7019974 3.172264 1.2142593 2.1856425 0.90128934 0.55895025 2.950097 2.0533433 -0.75398904 -1.773588 0.24599381 3.3018014 -6.5011477 2.8576202 4.9962435 0.45731193 1.9228998 2.9243734 -1.2571684 -3.8158453 -0.5746592 2.1526318 3.2917538 -0.13555339 -1.9769003 2.5940664 1.6871299 -2.2645996 1.681498 0.20797834 1.1379699 5.81851 -3.737989 -0.21169075 0.8605303 -3.626759 0.947017 4.063966 -3.0685189 -8.573558 1.4870726 -2.1556675 1.3521347 0.5621771 0.7624841 2.0824847 -3.2479963 -0.29590178 1.795482 -1.8944445 -2.1414788 3.8953128 -1.2181101 3.933184 3.9619741 -0.69553983 -0.51160586 1.6321932 2.4392848 2.608396 1.8429201 1.9876945 -1.0273513 4.6657743 0.12224749 -3.7641037 -0.97602737 3.2813177 0.82743543 -3.496057 -3.5689185 3.0115583 0.032492697 -6.056426 2.0954895 -1.7713054 1.4013433 5.0494313 1.4528575 -0.5636089 -1.5298742 -1.293513 -1.373904 1.4020001 0.7858324 0.2716811 -0.25589165 1.193077 -4.4556785 1.0775901 -0.10223276 0.8162273 0.2337136 0.15070598 -1.6324915 3.2341661 1.6476786 -1.3834275 3.4683588 0.7917872 -0.33226976 1.782441 1.3100594 -1.3233951 2.99098 0.80328894 -1.9258745 1.0492754 -2.9839556 -2.9212122 -1.9627445 -4.075086 -0.501629 1.5698475 -1.5831248 1.0493513 -1.5060154 3.5329273 4.601257 1.1069435 -2.2313628 0.025271297 0.5057685 -0.99958515 0.3154106 -0.21475486 -1.1799232 -0.55658233 -1.2486681 -0.062449776 0.59767634 -0.74692875 -1.1946038 1.2587452 -0.021513663 -2.0327325 1.0015137 -0.09222184 4.887328 2.4151514 0.50851834 -0.99040055 -0.3303023 1.5420603 -0.8689337 -1.0262284 -4.1042137 0.671368 -1.3131149 -4.269539 -0.13236171 -1.3454603 0.16620362 0.0004940778 -1.091397 1.598799 2.591121 -0.3033443 -1.5309025 1.404342 4.935541 4.174139 -2.5765555 1.7539377 3.3255825 1.2688227 -2.563493 -3.0059574 -3.728085 -2.451361 4.014261 2.576026 -0.6624629 3.313453 -0.69687796 1.861875 0.5775563 2.2475214 2.33421 2.9959235 -2.1013644 1.9546533 -3.3006067 -0.25947356 1.6920241 0.9681357 1.7091888	Edrophonium is a quaternary ammonium ion that is N-ethyl-N,N-dimethylanilinium in which one of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent and an antidote. It is a quaternary ammonium ion and a member of phenols.
135926581	-1.1437473 17.14896 -0.3482695 -4.0667534 -2.4058588 -21.637426 -5.100124 8.225117 4.192009 5.209677 8.842638 -14.539384 -3.480232 14.392295 2.1937091 -6.596937 1.3750181 -2.2586305 -29.455643 12.341626 -18.244171 -16.363596 -13.108694 -12.903883 -12.0409975 6.5793405 0.7358301 12.908404 -4.1591854 -16.076288 -2.287198 -8.076196 3.9552472 14.454455 17.232227 6.7877593 -0.9890409 10.814339 -2.5338736 3.2041876 -9.364407 1.7476146 -1.2662699 -7.4490285 -11.249343 -0.8157451 6.161153 2.6318865 -3.1883047 11.628714 16.953022 -2.4461246 9.457328 8.1177845 12.023985 -2.721681 0.4688518 -2.1021712 -10.578788 -3.5895493 1.0640754 -6.389833 4.450307 10.749831 -6.4587493 2.6307669 5.830945 4.8783746 1.1272519 -3.0438867 2.6915243 10.012841 -15.309522 0.28039372 -6.1970725 -3.1022923 -16.097576 12.486718 5.421749 12.19227 -7.8908587 -13.784979 1.2861651 5.927202 1.8159845 -5.38282 10.81507 7.7999697 13.956695 -5.9454217 -5.919135 -5.9556556 1.4664243 1.8455824 -4.3823156 6.683563 8.052208 -1.5435184 -4.6220117 -0.21024266 8.519589 -2.0757315 -15.783324 -5.407157 6.585635 -2.0362349 2.4266596 -2.1619768 0.3446685 11.082007 -8.965783 -5.3375278 -8.819285 -4.5694685 18.315706 -5.238274 2.305355 0.6897899 12.338437 11.909438 12.141247 -0.2042011 -21.486942 -3.121951 10.340754 -19.458942 22.485535 15.97168 -5.0122757 10.981003 11.945914 0.94108063 -19.30952 12.859559 25.970036 2.7922697 4.7718563 -3.2799358 22.24653 11.722698 -4.1053853 -3.2158308 2.451116 13.080391 26.321955 -12.842356 -5.3613663 19.176449 -13.531727 3.1932583 12.684168 1.4459951 -26.985888 0.7913588 -2.0402908 3.365135 20.56749 12.294584 15.297842 -11.539585 -14.319144 2.1962352 -14.589064 -7.9502673 9.301108 -12.036423 30.180431 9.4709215 -11.7396 2.3844876 4.0390134 9.122206 10.522733 -5.702228 -0.2145276 -4.6674843 18.783453 11.432643 -2.3709664 -6.8019505 0.5430095 -0.6104311 -12.106491 -1.4882443 9.687406 -5.2095065 -5.369387 2.4024239 6.673155 1.2639623 18.073717 12.454681 0.78942305 -2.3531141 -5.4595656 4.6060576 4.3095155 0.97240865 -1.1469426 -3.0443478 -3.1951358 -8.380079 9.879595 14.53401 7.8592005 2.5384743 -0.053149614 -4.3117585 8.923323 8.563898 4.1013823 4.0234933 -0.4456203 3.0069852 3.6152036 8.903024 -4.7713966 5.6268954 6.063984 -4.493956 0.9231267 -15.033281 -7.3164625 4.1509976 -18.875175 -8.177998 -2.821239 -4.519148 -1.5322382 0.93442166 0.14906684 12.526127 -0.569337 -3.3469923 1.9944289 -3.9057107 12.1289425 -1.1461631 -4.5288715 -3.8764493 3.8546848 -10.037405 -5.204506 -4.240472 9.927844 -2.9357688 3.8300111 -3.4493003 -4.051052 1.3490337 12.040046 8.381196 2.7282147 10.30087 -0.8567494 7.0807285 6.554948 -16.576605 -4.664127 -3.5716085 -1.6654449 -7.6809664 -6.1701155 1.5849202 -2.7926002 -0.012718022 3.633142 2.001559 11.09425 -2.5652375 1.0402174 2.707352 2.7332602 4.630235 21.944439 6.328944 5.6612844 -4.886836 1.5144619 0.5734826 -4.555604 -9.009358 -6.456618 6.1216383 16.451115 -9.234026 -4.584628 -2.2990267 12.717648 -0.3157484 9.918 -3.574852 21.328632 -11.769769 2.4347446 -15.567714 -4.4169335 0.53706765 6.3501496 7.9748945	5,10-(methanylylidene)tetrahydromethanopterin(2-) is a doubly-charged organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of the cationic species 5,10-(methanylylidene)tetrahydromethanopterin; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,10-(methanylylidene)tetrahydromethanopterin.
439232	-1.0887809 1.7903991 -0.6909941 -3.0497293 0.47857043 -4.515181 -0.10702029 2.344824 -1.0679898 0.9660766 1.2375276 -3.4764473 -0.7131322 -1.7257004 -1.4496729 -1.2937949 -0.3234831 -0.83022183 -4.22208 1.4935919 -2.6469185 -3.562265 -2.356052 -3.8256876 -0.93371207 0.9612889 1.499839 1.8752766 -1.4057543 -3.5543938 0.45399335 -1.7173152 1.0308726 3.209031 1.7568525 2.6976395 -1.64145 2.895214 0.8053714 3.8218007 -0.6134951 -0.002675444 -0.9282031 -0.3161707 -4.582227 0.31699118 -0.9674801 2.6111014 -1.0121518 4.0294456 1.7576339 0.6872578 0.8916899 2.6294045 3.0331383 -0.82653797 1.9956554 0.84869605 0.18531647 -2.1456113 -0.31736818 -1.6835084 4.056709 2.8398557 -3.001826 2.7279882 2.4595587 1.137637 0.3550691 0.9137712 1.1537813 2.181813 -4.2821064 0.55814654 -2.2998545 -0.6609396 -2.974111 0.7868873 1.021801 2.5345154 -4.8996096 -2.2278476 -1.4182945 3.5689435 2.6783073 -2.4496052 0.24579853 2.1319213 3.9087353 0.17932047 -0.61666286 1.1061772 -0.48974565 2.672975 -1.1530098 0.15555535 0.90126693 -1.072749 -0.862315 1.3264024 1.8335764 1.4519964 -2.432971 -2.097561 -0.68099195 -1.0004555 -1.6457453 0.2097351 0.28260574 3.4318068 -3.1576912 -0.94078416 -3.2414644 0.24284874 1.0629662 -2.453015 0.88016194 2.8284879 1.7014271 3.6948483 1.624681 1.0784953 -2.7120428 -0.64883304 1.1099689 -3.5373826 5.3315372 5.3103914 -1.257772 1.9746182 4.3585086 0.7963766 -3.4793203 4.40262 3.5018654 -0.66630954 -1.0035559 0.1616844 8.272081 0.8504925 -1.199756 -0.8310373 0.79567033 3.7114925 5.075103 -6.1924834 -2.3905106 4.302211 -4.1439085 0.58875906 1.0920341 0.11337462 -2.7024703 1.9066164 -0.44142082 0.6691526 5.2079167 2.5073 4.895752 -1.0113251 -5.383419 0.21392561 -2.6226106 -3.1525426 1.0814524 -2.7320058 5.366345 2.7866085 -3.0767086 0.899451 0.6944274 3.1444402 1.4944665 0.47598445 -0.3552799 -2.044851 7.1392174 5.4008045 -5.466963 -6.2114663 2.1767688 -1.2730346 -3.0543525 1.3560553 3.332238 2.4910033 -1.2183241 0.11768725 2.1960394 2.3823214 4.182149 3.8260193 1.1197248 -2.076371 -1.2699836 1.1116744 1.084771 2.2522657 1.5651441 -0.61695653 -3.4323676 -1.5522604 1.1774673 2.850765 -0.44611716 -1.484933 1.9638035 1.3566926 1.3146476 1.8703107 -0.2209805 0.26397005 0.3935109 -1.8703908 1.5164944 1.6162843 -3.5535135 -1.2920566 2.420576 0.26931933 -0.23652387 2.4417639 -2.7058907 2.6043231 -5.3420124 -0.0536524 -2.4086785 1.917283 -2.9748802 2.7036712 -0.37689847 1.1472453 -4.1678643 -1.1698459 1.0662749 1.9248366 2.7163298 0.029886376 -1.677226 0.13826507 1.0175384 0.9355116 0.09995532 -0.080495596 1.5670965 -2.0021157 0.19226283 -0.6606014 -2.0446181 1.222069 3.7842262 1.1407686 -0.46390325 2.292519 -1.1026561 -0.69393134 3.2162395 -3.2978446 0.6089288 -0.4148528 0.80225176 -3.3107991 -0.62639403 -0.7543436 1.3747885 0.16457047 2.274991 1.11617 3.4060159 -2.1965606 -1.7282585 0.50821495 2.1639955 2.4961236 3.159545 0.9999386 -1.2478943 -0.7788626 -0.3046943 0.05256161 -3.0690842 -0.32477528 0.8809682 0.01730977 3.9941392 -1.6025947 0.6792192 0.6580461 2.1718102 -0.009354845 5.655587 -1.6150558 3.4939718 -1.8723439 -0.67310584 -4.7744083 0.44283843 -0.1533347 2.6552534 1.9736768	N(2)-acetyl-L-ornithine is an N(2)-acyl-L-ornithine where the acyl group is specified to be acetyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an acetyl-L-ornithine and a N2-acyl-L-ornithine. It is a tautomer of a N(2)-acetyl-L-ornithine zwitterion.
92434	-1.1907891 8.553389 -6.3708024 -5.464532 2.0686767 -5.4822464 -10.250868 3.5400834 -2.9051108 6.673293 12.726659 -8.085688 0.067965545 10.979393 3.2071354 -5.0899982 6.6068897 -2.934875 -18.766102 8.526651 -9.700264 -4.2782483 1.326704 -7.656225 -5.4630046 -2.3747993 1.9017514 7.8736315 -1.2706026 -7.4690294 -0.16663975 3.084534 1.3427168 13.911582 2.7328424 8.079861 5.101395 6.9592304 1.3651532 -2.3935258 -2.5310662 3.839066 -1.1559448 -5.897642 -6.4888167 -3.4036632 9.309935 -6.985042 -0.27475592 6.1157446 8.772926 2.895205 8.137409 4.78956 2.102632 3.5464363 -0.25220206 -4.811056 -7.0920067 -4.2821636 3.6098905 0.0069792345 2.3255396 3.6897442 -6.13099 1.1799728 3.884326 2.356332 2.2433956 4.39451 -0.7733709 2.8408165 -8.916103 1.1226786 -6.215418 -0.91929847 -7.4558797 6.230075 13.172402 9.384555 1.6416637 -5.5806823 -0.41449478 3.4584196 1.945416 -2.245403 -1.6052899 3.2609918 10.571459 -1.8591458 -8.452945 -7.7317815 -0.4218511 4.1814456 0.589268 3.159639 6.984375 -1.8548286 -1.8853844 3.9785802 -0.8995799 -5.6702332 -4.446919 -1.3060775 0.33822027 2.8116083 -1.666745 -4.142908 0.62590265 7.038165 -12.365991 -3.011136 -6.9026437 -5.399787 4.238561 -3.098324 0.63466454 6.608063 -1.8708206 8.039853 9.761036 -6.4090858 -8.31924 -5.6797295 9.204264 -9.952193 17.595669 5.971147 -0.681993 8.917398 9.790971 -3.4028437 -15.438586 11.115717 9.676207 3.9170089 0.48618063 -5.3579307 7.450864 8.246923 -5.659073 -3.0054798 -2.6414473 6.4922366 12.074552 -12.600409 -6.3998895 8.584267 -11.336276 1.8195035 7.7631345 -6.5699987 -9.554605 5.7197514 -2.649107 -4.255115 6.2946315 3.2309391 4.456127 -8.961992 -2.6580791 -3.0437565 -12.101917 0.17370771 3.390538 -7.2750077 14.770427 7.9304476 -7.0095534 -2.6083322 2.4670568 -0.3767233 11.536163 1.0490569 7.014438 -6.8364043 11.783245 5.377719 -5.3286076 0.671472 9.530885 1.8447579 -2.2298589 -0.2015248 7.705917 1.3868539 -9.270568 7.023541 0.8596247 1.5694098 13.423361 1.8778992 0.9455995 -5.585154 -1.2118952 -5.3448563 2.4887648 -2.903288 -1.113148 1.9528015 1.6020482 -7.782096 3.1137996 6.369869 -1.8992682 4.729918 -1.4615569 -0.40739965 9.354245 6.480136 -5.393904 9.576763 4.9950376 7.7026434 9.039496 7.7614517 -3.9364867 7.154992 -5.4032197 -0.29259193 2.7042787 -11.834789 -11.414512 -2.8406482 -9.641892 -2.6961093 7.9274445 -2.1890652 4.785258 -2.2331562 2.4806237 17.085917 -1.1318462 -6.44492 -1.0314757 7.4865584 -0.74827987 1.5445102 1.861749 -1.0877122 3.3192143 -2.3833845 -2.3878775 1.8023491 -3.3465497 -0.40128165 9.109762 2.5418634 -6.358064 2.452845 3.551784 7.6142335 11.27526 -0.58892107 -10.404046 1.4262266 4.7799816 -7.389476 3.9233854 -6.8651743 -0.12985834 -1.5862496 -6.0484633 5.0047016 -5.270955 -1.7369324 -0.6891822 3.3419614 3.1977649 5.4364896 2.97295 -1.6283087 7.3394074 9.565978 17.83728 -10.104001 3.237782 2.189096 2.2672486 -2.5225925 -12.162212 -5.534424 -6.974073 9.73358 7.862086 -3.0797355 5.6557746 -5.429911 4.382442 -1.6966159 8.296408 -1.3523991 10.11245 -6.313731 0.93301845 -11.880113 0.5275318 10.1707945 2.954365 4.6105866	Triflusulfuron-methyl is a methyl ester resulting from the formal condensation of the carboxy group of triflusulfuron with methanol. A proherbicide for triflusulfuron. It has a role as a proherbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a benzoate ester, a methyl ester, a N-sulfonylurea, a member of 1,3,5-triazines, a tertiary amino compound, an aromatic ether and an organofluorine compound. It derives from a triflusulfuron.
5287939	9.250765 9.20466 -0.9500856 -9.793106 -4.8362484 -9.943968 -10.317077 2.699313 -5.0773387 13.886121 12.955912 -13.592202 2.031353 9.721682 1.6281176 -2.386374 9.549687 1.6611838 -15.779778 6.347924 -11.611642 -9.63449 -9.029286 -12.011082 -13.189771 8.045667 2.1811419 26.44245 -6.9033566 -11.011854 2.4800112 -2.2622952 -5.6288314 10.453534 20.73165 5.5771246 -5.4330177 14.4702015 -9.039507 6.7952027 -4.15714 -6.755192 10.480214 -2.3321235 -10.5593605 -3.8895137 2.731031 0.58818656 -2.7520373 11.277214 12.495526 -0.382548 12.158615 3.1012769 5.7736177 -0.93143237 2.4587607 5.252241 -1.2021852 -3.6815078 4.543396 -18.245378 -2.7708652 23.26367 0.4579013 -0.36088726 3.2267194 2.671389 7.096035 -8.856703 -3.9963765 2.007559 -10.623621 2.359449 2.233571 -3.924636 -4.961955 16.577341 6.82491 7.174607 -8.743254 0.08917004 0.9927971 16.276472 5.114319 -8.825109 6.1870813 -3.1588182 25.105883 -12.8957 5.3938313 2.6031518 3.8958693 0.11401828 -3.215933 5.2510724 -1.9375796 2.1143785 -0.3740307 4.796744 4.0657544 -6.27045 -12.967746 0.20210963 -3.6445808 9.899684 -8.066152 -7.8823657 -2.5706801 15.855428 -13.392395 4.6475925 -5.7456756 -2.4086704 4.4602075 -4.50321 -4.328837 5.5176787 11.526922 16.798628 15.7339 6.070739 -3.5409837 -1.4449958 12.457642 -27.668087 17.728344 16.36319 -6.438826 15.65522 17.615292 -6.635002 -13.245701 5.025978 13.382479 -1.5525056 8.281087 6.625549 19.744503 8.197345 -12.395236 2.1882083 1.3906515 9.166694 8.894001 -21.33077 -9.319784 13.620384 -13.256621 1.0181698 -3.9469597 -5.143064 -14.203836 5.822697 1.833567 -0.96967083 6.915773 13.773153 19.774593 -4.6114163 -16.886105 5.780265 -10.059684 -11.720357 -4.269712 -1.0967222 10.330666 11.1122055 -8.641026 3.8553636 1.2562748 12.275455 -1.553059 5.6018867 -4.4598756 -3.6939378 10.7578335 13.747614 -14.116102 -9.44655 -0.30073762 9.868552 -9.710874 0.24502897 13.043042 4.4429 -4.2922564 0.544417 7.9546943 13.101555 8.1713 19.21634 3.6733954 -8.035479 3.9084265 3.4232552 9.769559 7.0022326 8.016791 6.7683353 0.41416204 0.24947374 10.388564 9.778212 7.1197677 0.2519861 4.4038234 -2.0399356 3.2410376 5.4628773 -4.295698 -3.2712982 -1.3604753 -15.496917 2.2017143 1.0045736 -1.3832238 -7.915736 5.830144 -3.224159 1.4744383 1.4441869 -10.130888 4.321122 -16.24708 -3.3504205 -10.164288 1.2892748 -6.242463 13.731556 2.7211673 0.7008241 1.5988407 -7.548022 6.0776033 3.835352 14.767788 -0.5422903 -4.9592514 -10.090366 -9.068567 -2.4331443 0.7464279 -0.22022566 -3.6474702 4.4467998 -0.7923444 3.6695225 -6.994873 3.3166747 9.432124 1.1498921 -3.0744433 4.3690667 2.226342 3.4243493 12.980746 -8.535125 -5.7096534 -0.52210134 -2.967893 -1.7953253 -7.658961 -3.6813693 -0.52594376 -1.6769688 4.202245 -7.8732853 12.595713 -3.765078 -6.6230645 -6.938081 -4.623449 9.350765 7.7737265 7.5074806 -2.9383836 -2.8941905 6.2810373 -12.335317 -16.913534 -0.56101215 -3.7154949 1.6629741 9.453462 -1.8394799 -10.155748 -5.335621 15.682199 10.799891 9.490337 2.6121843 17.639444 -2.538348 -1.0214567 -16.260242 4.74771 -2.6437845 2.4942358 7.9931426	Cholesteryl linoleate is the (9Z,12Z)-stereoisomer of cholesteryl octadeca-9,12-dienoate. It has a role as a human metabolite and a mouse metabolite. It derives from a linoleic acid.
91825677	1.3937198 73.61933 26.241478 -41.612473 -0.8759868 -126.46384 -1.4107286 27.928268 29.244724 35.136883 31.617199 -61.00108 -41.154755 11.099121 8.31982 -21.350523 25.558828 -12.667556 -160.15436 68.31395 -62.941288 -105.81118 -61.302937 -82.0628 -52.947624 44.804455 24.03657 76.054016 -20.793278 -58.990448 22.146908 -45.70387 -0.8077874 74.92706 111.50672 30.836075 -44.852818 116.951645 -9.973872 30.84401 -72.126465 -2.4545467 -2.5751355 -15.678486 -70.3227 -7.009388 -16.422348 51.6652 -23.7353 126.430374 78.10964 1.0652294 69.80948 37.939327 87.59487 -21.953773 -0.00018113852 54.657116 -22.592657 -31.97111 23.683716 -89.42783 25.635477 107.86019 -11.790249 0.5834394 35.68722 9.862309 21.669302 -34.525333 -2.2596855 22.279167 -86.39019 46.52779 -10.000691 -19.796474 -87.28495 84.532 8.8111515 33.20472 -86.997284 -49.8452 -21.554352 46.10314 43.341347 -29.920723 62.781395 34.953457 106.47743 -34.45335 6.270327 19.179829 16.415977 19.803936 -11.373004 -4.1807075 54.75332 -0.013420114 15.446243 7.7863393 80.893265 15.516853 -94.04996 -21.913237 3.6285071 31.700249 -10.913643 14.172051 16.84024 79.51081 -61.656467 37.42426 -24.774456 -9.935502 86.5696 -46.893295 -33.9817 46.49258 80.44963 73.33488 83.282646 37.290493 -102.17531 -22.7643 55.123283 -148.28635 113.383804 103.5138 -54.168556 68.84133 53.513416 4.328337 -99.85971 108.00749 145.9692 -1.0988309 38.215275 0.4783273 154.62334 64.62354 -64.969795 -2.25039 11.400077 52.34678 156.65282 -122.263504 -54.40912 132.21475 -88.54239 18.574614 47.129925 31.646303 -89.14584 30.086658 -11.838664 49.743473 130.52249 107.882034 158.22011 -29.900707 -132.47005 2.6449444 -79.97837 -34.45478 50.40182 -18.569038 173.17644 68.17117 -85.1359 32.363495 57.226074 93.88872 43.868053 -12.575898 -33.604897 1.0538863 148.77478 101.084564 -72.20005 -70.448074 -41.88802 4.4711995 -78.50192 20.243484 47.48433 13.987738 0.949407 -24.60609 54.081196 37.22856 55.58736 91.7671 9.903458 19.993555 4.5431046 43.823227 35.734913 36.37257 30.833511 12.992723 -35.17623 -7.201187 52.34554 86.57227 45.216755 -33.6645 5.2795944 -1.9859276 7.0680175 53.33191 7.143425 -18.320473 -17.113495 -49.486446 -16.407314 37.80374 -49.955376 -10.528493 74.29631 -34.867165 -23.392683 25.698978 -31.084393 80.935486 -116.86885 -38.231003 -70.81814 37.543613 -18.943304 63.359924 8.521894 31.961346 -17.907948 -21.772762 7.6750684 3.831627 102.26903 2.1947553 -96.66657 -41.031624 -8.272849 -11.77099 11.004551 -24.567842 69.441086 10.742844 5.9674754 -44.487247 -36.59488 18.08564 56.963455 15.735412 -34.215897 38.089767 30.165995 25.483543 31.813086 -103.80032 -50.467754 7.27094 -26.958042 -60.594936 15.644543 -24.944544 45.394062 -22.174557 39.770824 -2.58432 85.34874 -39.05202 -10.05449 -4.8344574 4.590165 8.615184 92.27362 116.126976 -35.052765 -63.725807 55.513664 13.035039 -20.336287 -14.606702 -3.099867 -1.7318078 86.31516 -30.317318 -23.09107 -20.651894 80.90193 22.443018 71.73869 -40.358215 124.719696 -25.083534 25.736183 -127.84727 -1.1733015 -23.789625 65.647194 55.558353	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp6PEtn-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-lipid A is a lipid A derivative in which an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep6PEtn branched decasaccharide is linked (1->5) to a lipid A component containing four C14 and two C16 fatty acyl chains. Reported as a proposed lipooligosaccharide outer core structure of Campylobacter jejuni strains (CO016 and GC105) isolated from patients with Guillain-Barre syndrome (GBS) who had anti-GM1b antibodies, but neither anti-GM1 nor anti-GD1a antibodies (PMID:25867522).
16115401	-1.9146401 12.572126 -12.776452 0.06854671 -5.4528384 -2.2308998 -6.052934 0.30784532 -0.87569994 2.5120673 -2.3896964 -10.098093 -0.32427707 18.237795 -1.2018545 -5.706505 1.6007683 2.1357262 -13.280902 3.8692186 -7.224745 -6.1437144 -2.3631117 -6.0688996 -9.092267 2.211226 -3.0996146 6.8199215 -4.058622 -4.665778 0.37317857 2.7720373 3.5920196 11.74563 10.032102 5.935309 -3.185074 -2.9607508 -6.6936393 -2.7734022 4.994767 2.8946056 -4.4223957 -4.240377 -6.911984 -6.270484 9.192717 -2.0792058 4.1004467 2.8506565 7.1043677 -0.14662048 8.564458 8.937232 0.7724459 1.6374788 1.4018769 -5.5365224 -4.043629 -2.3735027 -1.3461037 -6.4651427 1.9691391 8.805733 -7.4839797 -1.1974936 5.7392178 10.748194 -3.4045792 0.1521728 1.4749467 8.849659 -14.229426 -9.851921 -2.1649227 -5.190365 -12.707565 12.301877 12.654066 12.270023 1.224814 -6.4561996 5.7166414 8.773979 -0.42474812 1.3552772 4.52627 1.1294092 14.108771 -9.445883 -10.810001 -9.353802 -0.3146084 1.5117049 -4.8139005 9.135599 1.5137119 3.324286 -0.054657258 2.3309302 -0.10187559 -15.830833 -12.19232 -3.4535954 12.049946 -0.6241566 -0.5006521 -0.25250113 -1.9611318 6.2598624 -6.4868097 -7.9494185 -14.157405 -6.387558 9.863687 -4.032938 5.093613 0.056456752 4.148854 12.40544 8.404679 -5.5011907 -11.456493 -0.8962523 12.285621 -13.138373 21.512245 3.5539618 -2.1713958 11.091486 10.651728 -4.969311 -13.427144 2.7356873 20.022282 -1.1414251 3.7641926 0.833663 6.489595 10.583821 -8.302608 -6.048359 -6.96473 9.95334 10.454102 -3.5673003 -4.037723 7.4109755 -14.139751 -1.8227893 5.1440353 -4.6766405 -24.403643 5.8259044 -0.9269759 -9.2131815 9.93175 4.7035513 2.4532611 -15.943205 1.2396076 2.5640297 -15.498923 -3.2042284 4.8752394 -5.1008124 14.039381 7.217848 2.7576172 -6.309897 -4.661862 2.167025 10.196578 -3.1253712 -1.060725 -7.78722 5.0100346 9.239142 -0.72669625 3.4914465 2.2098498 -0.5165867 -3.1034532 -8.122591 8.391688 -7.406935 -5.400751 9.533119 6.4115415 -2.6027722 14.237771 3.787109 1.8234168 -3.6852386 -2.3328614 -4.0688725 2.4404056 -2.4664607 -1.3221699 -1.3992151 4.005565 -11.048423 5.270762 9.914702 -0.039580174 5.504253 -0.26074654 -8.792117 8.2358 -0.585868 7.2340193 8.43774 6.1339836 6.8424406 8.057118 9.084817 4.073526 5.072218 -6.3821692 -3.4981236 3.5957072 -21.666529 -4.0472364 -5.433675 -13.839376 -4.1681986 7.396396 -9.104184 0.4200623 -4.7406893 0.33596358 7.3368335 6.5413423 -6.676188 2.768106 -2.710919 3.4290178 0.8330942 7.622588 -2.6188245 1.8196956 -11.703242 -3.9847493 -0.52046806 0.7374866 -2.3614507 5.4131904 0.025047354 -0.60044324 -0.5605261 10.413443 5.012333 1.1017271 5.363242 -4.497279 4.695886 8.411735 -3.9361315 0.6886978 -7.451895 -2.4115841 -4.7818165 -16.062323 7.0073357 -8.300004 3.4821496 -0.763059 3.7901833 2.9156141 8.713374 0.5866555 -2.2349267 -0.114902616 6.817436 10.293308 -7.7520933 8.999797 4.9827604 -2.258315 -6.5099406 -12.076506 -4.9676337 -2.5575838 10.611098 6.7975583 -6.114315 -3.3697152 1.593903 8.477909 -2.3926592 -0.86536 -4.0177917 12.680717 -7.845258 -0.87379867 -11.472677 1.3527405 3.2827156 -4.36847 0.5528764	Venturamide B is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of 1,3-oxazoles, a member of 1,3-thiazoles and a macrocycle.
24892804	-0.08287453 0.82938755 0.26977295 -1.7554584 -3.4015293 -5.0323997 1.7012576 3.4733338 -0.8307565 4.2573633 -0.39248723 -3.1089118 0.64592505 -1.7877485 -0.83443666 -1.6999665 5.058595 0.020610694 -5.6073666 2.1438096 -3.4207513 -3.971452 -0.19268818 -7.7559633 -2.3851347 2.0361187 2.0664356 5.329988 -3.7016711 -3.95392 -2.6751232 -0.6836215 2.7859604 5.802268 1.4984807 4.205147 0.558316 6.1185236 -0.04601226 7.0152044 -3.3083668 -0.466297 0.8800825 -0.9986392 -5.920158 1.0387024 1.0789595 0.696609 -2.2875896 2.700944 2.7711885 2.024904 2.9987812 3.742303 3.0652995 2.300546 0.559409 0.290213 0.84418225 -2.8362124 1.9851471 -6.2997665 2.4511275 5.557512 -1.2662171 0.45152277 2.0030386 0.79893833 2.7424226 0.21370184 2.1947072 2.7847667 -4.430493 2.1665125 -1.1303403 -1.8184855 -1.6697053 1.3277383 1.6694717 1.0116993 -2.3885062 -2.9740644 -0.084589526 2.874884 2.5535853 -2.16363 -0.3831253 4.8797827 3.3215787 -0.4419346 -0.5125628 1.488862 1.5887519 2.7018218 -0.5480755 0.34385788 1.318193 -1.5060248 -0.32679144 1.5103939 2.4719052 1.147069 -2.7715158 -2.0033233 -3.173016 0.9078449 -2.7275426 2.8389335 1.6122462 4.7014813 -1.6598382 0.9595101 -4.590787 -2.6164176 -1.009823 -0.79634464 0.27090096 2.8112943 1.0128884 4.049413 2.1091688 1.0630462 -3.230076 -2.4029844 -0.6868952 -3.3670247 3.9700885 4.961932 -1.787732 3.8431742 3.8199506 -1.4866714 -4.267512 2.0896492 4.8521166 0.6024037 1.0746696 2.1321175 10.219573 0.08965197 -4.3590436 0.5449225 1.0412047 5.00096 6.4945374 -9.658819 -4.100303 4.459596 -3.4959304 2.5040178 1.3742046 -3.6123388 -5.1024714 2.495274 -1.2896698 2.7765393 5.159475 4.9785438 7.484036 -0.04120706 -6.881096 1.6297262 -2.7120738 -3.508953 -0.93861246 -2.4024396 8.371406 5.221842 -3.4634147 1.4200842 2.0464098 3.5926352 2.7259598 1.856282 0.18772389 -1.5713018 8.935123 5.5100784 -5.0756054 -2.9999804 3.9105463 -3.2404459 -5.035146 1.5632946 4.180117 2.4802644 -3.4013543 1.2020533 1.3882732 2.8099172 5.604522 4.8107166 2.0871434 -1.2985537 -0.31599697 3.4912357 4.189205 1.9916698 1.7827512 -0.49375656 -5.951038 -0.8703974 2.3327546 4.364756 -2.3493938 -2.9377162 2.235972 0.056729674 2.1184332 2.0314748 1.5234925 2.1213686 1.3559868 -2.924415 4.7651577 -0.08862465 -5.9441686 -1.9761599 6.296799 -0.047915116 -0.7667743 2.7909675 -4.4281206 4.563158 -8.363371 -1.4900532 -2.3345616 5.225724 -1.6240269 1.5666837 2.35879 2.3344321 -3.2990687 -1.4756474 -0.5220641 1.949162 4.8048425 0.090019315 -3.7797883 -1.2267404 0.4494049 0.083893925 -1.7069198 0.30621457 1.7232523 -2.3257656 0.5666671 -0.73259264 -4.1309557 -0.08157809 5.9817953 2.4753692 -1.4336019 2.3903277 -1.9770696 -0.96937066 4.3721 -3.6210618 -1.6648079 -1.328945 0.48559707 -3.6305723 -0.29911956 -1.6741353 0.25713637 -0.2146416 3.390726 -3.1065218 2.966611 -2.6591957 -2.5016906 1.3681942 4.0808535 4.1792674 3.5567 2.7339673 -4.9397 -1.9403151 -2.815775 -1.9884026 -5.397675 0.8003812 -0.9474405 -3.0995834 2.697587 -2.387124 0.36579806 -1.2035905 4.3224573 1.910533 7.626229 -2.2877095 5.0105314 -2.186556 -1.159682 -6.0184107 1.6234488 2.09469 7.3053684 3.3815005	(2R)-trihomocitric acid is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 4-carboxybutyl substituents with R-configuration at the chiral centre. It is a conjugate acid of a (2R)-trihomocitrate(3-).
12308716	3.789485 7.24783 -4.2792907 -2.1610286 -4.838392 -7.1565776 -8.582275 0.84214497 1.9422162 10.668359 10.642575 -8.348257 -2.310224 13.934533 6.5091662 -3.0294638 14.272082 -2.0312402 -15.051196 3.851625 -3.0112274 -16.677057 -7.2665615 1.4177839 -6.188387 0.84627765 -1.5412769 15.161816 -0.7678477 -9.711164 -0.06901494 -0.44919512 -1.2180198 7.5901113 8.8069 2.4061148 -0.91498536 6.2634373 -4.1567163 -2.3195248 -3.746813 7.5588717 14.13361 -9.44046 -3.0300028 -6.089349 2.4023001 -1.5931064 -1.4135046 6.842842 9.521196 -6.107881 8.950778 2.420478 2.5089853 8.267265 -4.4409146 1.1216887 -4.2177773 -1.2977949 9.982392 -5.7394485 -5.436553 10.7038355 -4.9312534 -2.2968059 6.2267237 6.7695045 2.4631035 -2.6313207 -6.7152586 2.3087668 -9.888028 0.56388354 4.3708467 -4.89822 -4.2663465 12.896528 5.698972 8.32359 -0.7403278 -3.764639 0.37447658 7.933248 1.3180662 -5.0797944 3.3142765 -6.0587125 12.38629 -4.9361906 2.2156262 -3.023705 -1.7462814 1.1504649 -1.7342833 6.252618 2.9137094 5.82566 -7.008745 -6.6227484 -3.0415447 -13.747409 -8.719519 -0.8318504 9.48899 6.0359178 -3.4643626 -15.015048 -1.9775773 8.05105 -10.938298 2.2494054 -1.6747199 -3.4379172 10.128368 -4.8509383 1.7742748 -3.2660482 5.1231785 9.795889 4.385427 0.6983319 -4.4138875 -3.4472964 12.578525 -15.387733 11.643439 4.0488567 -2.214002 10.677748 4.7075768 1.4945915 -8.124848 3.410687 11.705034 6.9440136 3.0038514 2.2827427 7.703485 12.595106 -4.970777 -2.0679939 -1.7031205 5.289114 7.3448033 -7.9897766 -6.9298887 3.7268054 -7.531912 -2.8539574 0.30107707 -4.8742948 -13.613144 1.7336507 2.849102 -2.2081075 6.478606 3.9839704 7.2448673 -8.709935 -4.3662424 4.543976 -4.409254 -5.773222 -6.326395 0.85084033 13.092619 5.3232217 -14.178663 -6.874736 2.8229253 8.522597 2.6628368 1.9070592 -1.1570693 -6.5258045 -0.14583406 7.1666355 -3.089158 3.7333138 -0.8730359 4.915104 -12.917827 -3.9925306 3.2107818 -0.8226524 -12.812909 5.635336 2.2150962 1.3737535 9.093758 2.2871697 3.4982095 -4.134594 3.8926935 -2.1531298 12.5619135 -0.37969777 -0.6539414 3.2076573 -0.55312705 -6.003981 3.436099 10.962487 1.7850939 5.62518 7.050392 -1.4313495 6.898287 6.6029186 -1.0264851 4.2123146 -3.187196 -10.005603 4.9060717 1.3915367 -1.3216643 -0.33275232 -0.04501021 1.0668586 5.9827857 -10.469514 -6.8661585 -1.5028962 -2.3399425 -8.139348 2.6849787 1.4300476 4.0007563 3.022255 2.8664913 7.6183333 5.0923853 -6.756069 -1.2156858 2.8729253 3.769231 -1.7564843 -2.4217885 -12.975821 -4.528009 1.5227016 -8.499546 3.6004863 -7.5573654 -5.411445 0.9553267 5.4845 -5.9686255 -6.1713877 3.2373877 4.313558 -5.1461687 -1.8255212 -1.4279795 8.023605 5.747494 -3.2945926 2.3559122 -2.427421 -7.837923 -0.714785 -6.806686 3.7780426 -7.9192114 -4.821733 -0.74049616 -0.6720382 2.3859808 -0.9113265 2.6920395 -3.6556578 -2.472526 12.797834 9.613741 -2.8328469 0.07664275 6.009298 0.60997397 -5.018634 -14.79464 -6.0494313 -1.0923212 6.1573906 2.4220924 -6.086391 -7.9386005 1.3320683 11.98437 3.8871017 4.3411255 0.39037502 16.983562 4.5037484 -3.500887 -13.214724 6.3333898 -3.1663415 -0.44722202 10.029167	17-epiazadiradione is a limonoid that is the C-17 epimer of azadiradione. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid and a tetracyclic triterpenoid.
119219	-1.6511885 1.4610395 -1.1565988 -1.5637009 0.28918698 -3.9078953 -2.0092485 1.8586128 -2.264877 2.11665 4.3818336 -3.7988284 1.9016781 5.0934014 3.4292264 -0.2535125 3.0718904 0.90371114 -5.9324846 1.604686 -2.0850358 -2.7528431 0.043992385 -3.4650164 0.64473873 -0.40921223 0.5924301 4.9269247 -1.8071833 -0.9376793 -0.8927295 -1.421181 1.4826266 1.4864743 1.199028 2.919374 1.0919622 1.3487046 0.44572258 -0.3725644 -0.6469628 -0.9770931 0.5581115 -2.8990808 -0.7226763 -0.24039432 4.5894566 -1.8903328 0.093747005 3.9154274 3.0720391 0.4946303 2.2754202 1.8395007 -0.8770308 0.81678593 -4.3841724 -2.1047826 -1.4530717 -0.31188437 -1.5713602 -1.309491 -0.759972 1.3168346 -0.80690217 -0.093539484 0.592193 0.56511277 0.3613094 0.9975823 2.0787253 0.14106138 -0.46180147 0.9749474 -1.3198963 -1.9029051 -2.8240013 3.7124484 3.3672292 3.192529 0.19161694 -2.1826622 0.20988148 -0.31569555 0.07570553 -0.6803999 -0.041381225 -1.3881316 3.8973331 -1.4898968 -0.20895839 -1.6842306 0.63229245 -0.047238324 0.76373106 0.52953804 0.52463055 -0.06074565 -3.1315324 -0.4516009 0.6881422 -2.5204122 -4.1138535 -1.7900536 2.0858989 0.67887247 -0.5292911 -1.4689901 1.6896229 -1.1030359 -2.8002903 -1.91552 -2.7658663 -0.45971 2.4529588 -1.9010731 1.3092889 -0.33294165 0.76368415 3.5883336 2.0364418 0.6226406 -2.3481452 -1.3050578 3.7979438 -4.1484933 2.0860848 3.338688 -1.5744048 0.5361638 2.077642 0.24447705 -3.981825 -0.62870497 3.8614197 2.3326018 -0.79666907 -2.343759 3.4116192 3.005968 -1.9674786 -0.5602628 -0.23085679 2.9789479 4.7253647 -4.234518 -0.63266134 0.49126348 -3.8617432 0.86351424 4.294394 -1.9145975 -7.1749163 0.85795534 -1.4569848 1.506864 3.0701313 0.76166 0.5708959 -3.3588033 -2.1991303 1.4562823 -0.20976385 -1.8545223 4.2937512 -1.5547063 4.5276027 2.2552462 -1.158867 -2.404763 -0.33747768 1.4644794 2.83238 -0.6699201 0.67114216 -0.90074474 2.6847353 -0.0960994 -2.924341 0.54487365 3.1134813 -1.5256984 -4.4940996 -1.51742 2.6281977 -1.2781175 -2.7827697 0.9881021 -0.56274295 1.0209272 2.9570742 0.52510756 1.0469279 -0.09249391 -3.2953286 0.9511166 2.4751167 -0.40483302 -0.11410109 -0.6722407 -0.219239 -4.692033 1.8692415 1.1374319 -0.5357772 -0.23152985 -0.2131209 -0.59576833 2.8536854 0.8825497 -1.133292 3.3767943 1.0144048 -1.6796206 1.8521581 -1.0963577 -0.8682643 1.1896958 0.56328785 -2.3811147 0.6512696 -2.4620576 -3.0477078 0.47956103 -3.7503896 0.24723972 2.290429 -0.8018059 -0.6310475 -2.1070237 1.4523485 3.1428201 0.73700064 -0.88526565 -1.5182663 0.09916246 -0.8549516 -0.66212296 -0.0034208894 -1.5972173 -0.2872254 -2.1357894 -1.2208734 -0.74527204 0.9034985 -0.6847061 0.21304733 0.23565058 -1.3371527 2.384432 1.1834589 3.2713437 1.0632323 1.1154532 -1.392725 -1.4414732 1.6914641 -3.7738147 0.18977493 -1.9243209 0.3309855 -2.9710288 -3.044508 0.3140866 -3.7293136 0.3296175 1.2052573 0.6419207 1.5695012 2.467192 0.60617316 -1.1218317 -0.35101187 4.623947 3.5016499 -0.68804264 2.3236802 2.8212426 1.7135836 -0.41840675 -4.8830094 -2.8206291 -3.255354 2.6050494 3.7781274 -2.4998868 1.8990738 -0.22861241 4.15947 1.7752428 0.7904648 0.32970533 2.896578 -0.17766634 0.54808974 -0.96289515 1.5185441 -1.1383251 1.6587448 1.202431	3,4-dihydroxyphenylacetaldehyde is a phenylacetaldehyde in which the 3 and 4 positions of the phenyl group are substituted by hydroxy groups. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of catechols, an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.
87179336	1.8134841 2.9834723 0.43005392 -4.4637327 0.8680164 -3.165595 -3.1977377 3.3492763 -4.6302867 3.9498796 4.396473 -5.6409492 1.8883638 -2.16505 -1.1757168 -3.9986835 0.9764474 2.9900055 -6.815587 -0.5122735 -2.162847 -1.7956756 0.10086568 -7.500503 -1.6362174 4.5556693 0.7516059 6.4388275 -3.783979 -4.653179 0.19919065 -3.448959 -0.7754948 4.628008 5.6689463 3.3438716 -3.2900414 7.5944085 -0.2576374 4.9328213 -0.8904241 -5.3632894 -0.6880592 -1.8550696 -7.330872 0.8641557 -1.7539628 2.293625 -1.0843089 3.7052658 3.771084 2.6196477 4.1023617 4.1253986 1.695252 -4.229112 0.5949559 -1.4088448 0.08438277 -3.169917 -0.18218893 -6.074637 0.35395426 7.296846 2.5959837 1.0582299 0.6411281 -0.34993246 2.2718637 -2.2275207 1.2713233 -0.65226364 -4.2378354 2.10508 -1.2697029 0.571827 -0.7996268 3.8042455 2.0800915 1.9768091 -3.7357385 -0.9702996 -0.7219786 6.0351505 1.688637 -0.03717927 1.0395074 1.3528132 6.8393154 -4.072588 0.85857874 4.2792053 3.822537 -0.73098195 -0.66918993 -0.9103466 0.573935 -0.11453798 2.6801875 3.7754653 3.1283362 2.1670768 -3.615478 -0.34028476 -4.839152 3.3337502 1.4795547 0.2693569 2.5786934 5.284516 -2.9540262 2.918468 -6.3052187 -1.6185836 0.46891907 -0.051152974 -0.7229189 3.1431046 3.8352745 6.43278 7.494704 1.3908107 -1.5333302 0.27466032 2.841467 -10.206262 4.9967217 7.4311423 0.14152676 4.8914437 8.107231 -4.870093 -2.8785098 3.0076392 4.441639 -2.4102166 2.222751 1.8672956 8.988422 1.3912388 -3.5790763 -0.0062586516 0.62541676 3.2026124 6.37487 -9.64573 -3.4860806 6.8648863 -6.6053233 0.2462019 0.5438315 -0.22375377 -5.436018 1.6868997 -2.3887088 1.3518826 3.176094 6.2639065 9.7203865 -1.7065091 -7.672019 1.9801648 -2.541473 -4.917044 5.3416257 -0.11009381 3.3382192 6.6098986 -3.5700254 4.0495796 1.3417736 5.4595604 -0.33750835 1.5672898 -0.87402534 -0.6338028 8.071082 3.2939951 -6.874172 -7.5137587 1.0940369 1.0143305 -2.9635441 0.485344 5.1151495 2.7226632 -2.3241975 -0.16174309 3.5476348 5.622719 2.3407903 8.424122 -1.1863691 -1.1139026 -0.7332797 2.0446198 2.4285367 4.2955146 3.881916 1.5486882 -3.6733396 -0.5545353 1.709203 1.8518932 0.5004887 -4.543872 0.9274032 0.04243934 1.0829369 0.54075485 -2.867116 0.9842061 3.5642493 -6.459291 2.1415367 -1.6389647 -3.1922567 -2.4476552 5.216266 -2.0906415 -1.8276116 4.62657 -4.2842426 3.2873116 -11.768721 2.5847309 -3.8606365 -1.2627541 -4.6886477 4.3929224 0.6894598 0.88966334 -3.5745668 -3.174278 1.0359777 1.7377949 7.874729 -1.4026006 -2.431517 -1.2920877 -0.94743216 -0.5795456 1.5021849 -0.94221866 0.46717638 1.594134 1.5387723 -0.4577006 -2.5262911 6.195385 5.068699 -1.1447812 -1.8575416 2.1897006 1.8219824 -0.92057693 5.2602787 -4.2365355 -4.2656636 -4.193712 1.7460635 -4.297238 -1.6137267 -2.2862267 3.5571055 0.95012534 1.6703953 -2.5537179 5.6320767 -1.9236524 -4.222429 -2.130216 1.3756726 1.9012771 -0.7284807 6.9210706 -1.8644619 -1.0981292 4.424306 -3.3294656 -4.04725 0.63578594 -1.8907028 -1.7402109 5.1575675 2.9919581 1.0881513 -1.6069971 4.1146083 3.3416555 5.4206905 1.1444858 3.1050205 -0.19341198 2.42606 -3.714828 4.0428324 0.91938627 1.6570674 3.6143906	Myristoleamide is a primary fatty amide resulting from the formal condensation of the carboxy group of myristoleic acid with ammonia. It derives from a myristoleic acid.
5289352	-4.6286416 8.393772 3.5172482 -0.08356213 0.92301774 -27.506868 2.4726605 -0.93034035 15.336882 6.21555 1.100402 -6.8308964 -13.112386 10.000484 8.591254 -4.1861854 6.543647 -11.295403 -31.850924 15.508144 -9.628777 -19.917004 -13.403124 -6.515729 -11.133314 1.7196343 2.361978 8.8371315 -0.025977068 -6.919195 2.109263 -2.1525447 2.929471 12.739717 20.945446 1.2393732 -7.3301578 13.674245 1.6302798 -0.9261898 -13.357631 5.5584083 -1.1564367 2.4895766 -4.8461423 -1.0460258 0.2481728 7.192307 -1.807248 27.813591 8.916906 -2.6746037 14.746687 2.678096 18.353651 2.3558104 -7.291953 13.263423 -5.558458 -3.4455414 6.5838933 -9.232002 0.9404448 7.2470164 -9.864033 0.50885004 6.089456 5.754109 0.13216506 -8.912053 1.5690273 4.487614 -12.577942 5.2554393 -0.5071137 -9.824071 -23.069136 15.7244425 1.3167017 5.562036 -11.233054 -9.349116 -6.5876856 4.688364 6.6634526 -3.6635778 8.604596 3.421115 10.832094 -3.8838344 -1.845343 -0.43772507 -2.478404 5.257184 -2.2299123 -5.778652 12.976661 2.3189156 0.3581447 -3.900305 9.720567 -1.0760001 -18.06683 0.3370218 12.400056 5.1611996 -3.21494 0.0358669 2.3244214 6.139658 -13.099834 7.990907 5.4077687 -3.1154006 17.822908 -11.643814 -4.259221 7.8118534 11.781324 12.360939 12.500262 4.6982265 -14.62037 -7.244404 9.726619 -24.003454 22.145887 8.769198 -15.759038 10.526565 0.4446785 4.3211713 -15.313183 22.194214 25.580454 5.3772306 8.208146 -5.4767346 19.26826 17.617212 -11.668218 -0.7000508 4.0150447 4.426908 28.820604 -8.565247 -10.862079 20.665665 -15.631377 1.8506589 11.770247 3.314508 -9.558429 3.4598758 0.07134023 7.1310563 23.247349 11.114558 24.676813 -5.431585 -22.565248 1.9944502 -12.0920515 1.2290655 6.699483 -3.3824434 35.095303 9.204586 -15.643903 -1.1455121 12.423614 15.465786 10.583813 -1.9011126 -4.5426574 1.3676354 17.159498 17.709934 -3.9342995 -2.9718153 -13.776454 5.6183257 -12.888487 0.6542255 1.6124094 -3.4729998 3.261046 -8.996532 5.4158416 -0.77239704 9.138157 8.028919 4.9986954 9.492531 1.7142618 6.789496 4.3812623 1.3861494 2.1414516 2.388918 -0.024831891 -4.512655 9.064955 18.268997 7.098719 0.5623089 -2.934769 1.8720466 0.418229 11.580275 1.1330949 -3.6311386 -10.229802 -4.7978983 -5.7639747 10.575513 -2.0122561 -0.81452626 4.15404 -7.876059 -4.3514233 -1.3612778 -2.3149276 12.357005 -4.930268 -13.468762 -11.630029 5.943043 6.6556396 6.8225513 0.38505322 5.5736303 3.6723857 2.8381152 -3.353013 1.4326555 14.344519 -0.93873197 -19.354471 -8.269872 -4.093079 -1.7553638 -1.1825786 -2.3173883 9.432047 3.4552305 4.5314517 -9.921996 -4.1173596 -4.1064 4.0805387 5.24932 -7.6244287 7.715685 6.339096 9.970041 0.54747045 -18.599817 -7.3110404 5.424845 -8.831266 -7.7296944 3.6125596 -1.2455193 1.8378377 -6.479993 8.089738 7.7970843 12.0689945 -1.065271 1.5495515 -1.2019063 0.9657416 3.5383062 20.358473 16.088041 -2.0273287 -9.136304 10.369608 7.0304317 -1.7423618 -3.8432927 2.71799 3.11562 14.51099 -12.860214 -5.7086124 -5.4784584 17.184465 4.948791 8.168117 -9.514568 23.14406 -3.301616 4.319478 -19.123085 -3.8056765 -5.2954655 11.663763 4.9131913	Alpha-L-Fucp-(1->4)-[beta-D-Galp3S-(1->3)]-beta-D-GlcpNAc is a branched amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a 3-sulfated galactosyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
129626681	4.1943803 5.94968 -3.0613534 -2.4253504 -2.9320111 -4.273998 -5.6884527 0.42121506 0.4837021 5.255753 6.059572 -4.9751873 -0.39217412 9.77689 0.98210716 -0.88130206 6.7327986 -0.040810302 -6.4461064 5.6172543 -5.41557 -5.136552 -6.182823 -3.672336 -4.4582477 0.72531825 -0.17941874 10.650523 -0.41057816 -4.0070443 0.61558306 0.5952151 1.1908022 5.2672963 6.912636 0.8182031 0.20466432 3.1599107 -1.8965302 0.7152538 -5.1440787 2.9583883 7.357 -1.4517308 -0.27477303 -3.3932955 5.004552 -3.5490942 -3.461842 2.9167333 6.5061445 -2.2840073 3.3558428 1.965147 1.3831561 4.528768 -0.6225948 1.1758171 -2.9967682 1.4715452 2.3437788 -2.460972 -4.02628 4.5631523 -2.9502337 -0.11401807 1.3294666 3.866114 0.95264363 -0.6925353 -2.0845554 2.8020113 -3.0209875 -2.7220526 1.9930236 -4.4497776 -3.820262 7.3329396 5.369734 5.070438 -1.8556409 -4.94271 0.09883948 4.2591605 1.4693497 -4.9551287 1.0409074 -1.8993962 8.937108 -4.8618045 1.3383125 -3.6213925 -3.7554827 2.5157697 -3.1142352 3.5482416 -0.810546 -0.23258749 -4.639323 -0.91059804 0.23439623 -9.416096 -7.699772 -0.93644166 5.755324 1.2822665 -4.8967814 -7.2726746 -4.1018567 6.145394 -5.479841 -0.24684256 1.665727 -1.62917 7.589372 -5.027091 2.479747 -0.6439989 3.9893198 6.116034 2.5905895 -0.16447283 -4.5226526 -3.367276 8.400305 -7.5895743 9.619376 4.272003 -1.8589513 6.4351144 4.1589785 1.8534677 -9.682234 2.2205608 8.510653 4.007907 4.156868 1.4810752 5.9832697 6.8660173 -4.345719 -1.0469812 -0.5334954 5.4333487 1.5046226 -2.3350086 -4.286668 4.1671863 -3.87077 0.9509915 -0.12019347 -2.213785 -7.0018106 0.22720908 1.8405042 -2.4643583 5.4764423 0.8619531 2.5380836 -5.2333965 -4.6584063 0.77115554 -7.063985 -2.6536458 -5.385473 -4.949183 7.754605 1.5722622 -3.0529823 -2.0776286 -1.7409879 -0.7609089 3.8393745 0.3093723 -1.1540675 -3.0218122 -0.8449888 4.82122 -0.6975592 3.3556316 2.3439505 3.3583853 -5.6779537 -0.7824368 3.8251956 -2.080609 -2.9034512 1.6986995 0.4467476 1.3037761 7.914109 2.593011 3.8965552 -3.5793715 -2.0984583 0.22155443 4.519543 -0.86453944 0.45965785 0.8992011 2.4976032 -3.7423325 3.6839442 6.1538234 3.4938245 5.2903533 2.5116088 -0.847334 3.2422278 5.1855893 -0.62343377 1.6794653 -0.3058585 -0.73967683 5.1080155 3.330531 -0.58809173 -3.4115405 -2.1739144 1.0559217 5.036481 -8.485522 -5.4073815 -0.42083782 -2.1988468 -4.5001793 2.379291 -2.0877364 -0.2051265 -0.061154544 -0.79686624 1.7589264 3.6333606 -2.2225401 0.27297235 2.7665203 1.7951374 0.3009708 1.7113388 -3.7035894 -2.4041588 -5.6315517 -5.3261533 1.5420529 -4.407375 -2.761303 3.5188508 5.2966776 -1.42774 -2.8098319 3.6734626 3.2245097 0.3724933 1.660418 -2.8077886 5.17686 5.8180447 -4.3150845 2.2337995 -2.2271922 -4.9210587 -0.24655122 -5.297679 1.6492182 -8.308934 -3.7110863 -1.7750993 -0.5106803 3.7449787 1.6598568 -0.35662487 -0.24126865 -0.33830246 9.100676 7.8216023 -4.5172005 1.4485537 -0.68932354 -3.5428894 -5.272854 -8.573912 -6.1565 -0.7239361 2.8184507 0.96592206 -6.5275908 -4.84046 -1.6783733 6.6816144 1.165134 1.4380361 -1.5166647 9.152571 -0.39775223 -0.9934478 -7.468377 2.1216512 -2.1862907 0.06447321 5.2681336	Pyridinestrone-3-carboxylate is a steroid acid anion, that is the conjugate base of pyridinestrone-3-carboxylic acid. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It is a conjugate base of a pyridinestrone-3-carboxylic acid.
4419940	0.8357018 5.1773043 -0.021183403 -2.6044009 0.10991404 -6.2909064 -3.6868567 3.3224905 -1.3214226 2.28423 5.163979 -3.4270053 0.43358135 1.2065985 0.8377197 -1.5889819 -1.1587005 0.3826797 -3.2708397 2.6097856 -4.3379536 -3.384448 -0.88811624 -4.46154 -0.90545595 -0.6785168 -0.35367337 3.0773177 -1.7053739 -3.359499 -2.4694963 -2.917972 1.6062984 1.2750399 0.021053284 3.5874593 0.9890173 2.5840092 0.54624563 3.036353 -2.585334 0.5378804 1.1002913 -0.67410445 -0.55496275 0.35888708 4.532631 -2.2517529 -3.3998628 -0.01945129 6.1590543 -0.48877862 2.142836 3.2138484 0.82951224 -1.7608609 -0.30463216 -3.145601 -3.8178225 1.2959043 1.1259799 0.06602791 -0.79358554 -1.2540746 -0.2425619 2.8282197 1.6565129 0.87422454 -0.18243939 0.8497437 0.8623878 -0.5410731 -0.07587678 0.7075163 -2.6567469 -2.6794434 -2.5317595 1.2636566 4.4470024 1.3562604 0.18743594 -5.2028513 -0.7196347 -0.96352494 0.37289122 -2.6083164 -0.8170871 1.1175846 1.6796575 1.5113373 -0.9072746 -1.820857 -0.64980257 1.9441324 -1.0061177 0.92565054 2.5574925 -2.336005 -3.887635 -0.5575816 -1.3255563 -0.8100428 -2.4093378 -1.7846489 -0.66117346 -0.5967524 -0.22197117 -4.2945046 2.1219463 0.7989834 -3.2761018 -2.1471646 -1.9159505 -0.39869934 2.9269478 -1.3747047 0.35498476 -0.33114696 0.87092924 2.6513126 2.286157 -1.8871996 -3.3320389 -4.0914917 4.320139 -1.8885642 3.32246 3.8760347 0.124117285 0.4071893 0.9601887 -1.0613849 -4.2896028 2.0200596 0.8324783 2.5665634 0.2553118 -4.847021 2.8246818 1.5278118 1.6344882 -0.6758611 -0.5553294 2.64648 6.1073728 -2.3956954 0.4316556 4.12488 -1.307043 0.5880625 3.619837 -2.4396226 -4.2879333 -1.7789068 1.1040273 0.11789353 2.5048802 -0.30963218 -0.13914697 -1.3100537 -2.2017994 0.10497379 -2.3505135 -0.7254779 2.2622287 -3.3524334 5.463721 2.605502 -4.7788663 -2.7225811 1.6568856 -0.055741787 3.5355701 -1.7638916 3.1029444 -1.5786574 5.015535 1.8484828 -1.8088038 0.23924354 3.9552715 0.10934019 -4.0556517 -1.1038218 -0.044953763 0.41874987 -4.929698 2.1364284 -0.3666933 0.14495064 5.0024056 1.0052027 -0.830563 -1.2103734 -6.4315953 -0.9403607 2.726918 0.05779913 -1.3258563 -1.2854544 -3.6146617 -5.340898 1.4851377 3.3367436 0.76095694 0.258313 2.3427129 -1.0712916 3.903494 3.788508 -2.2305849 3.3166673 0.22832689 1.84302 2.5755174 -0.83186656 -2.0119355 -0.32014623 -0.10956921 -1.3227934 1.7552494 -2.9681966 -4.4524446 -1.7863818 -2.8656838 -0.31781244 6.4505877 -2.5643995 0.4608428 -2.9480522 0.31079876 5.783333 0.65607065 -0.6423666 0.26352417 0.24069193 -2.449917 0.3946488 1.4985712 0.42630804 1.9881773 -2.958392 -2.537356 0.5398094 0.3622446 -2.4192078 4.166217 1.7682312 -3.3825572 2.112513 1.239354 4.7149706 3.4523342 -1.7233207 -4.261336 -1.0302542 2.8781588 -2.941623 0.92671216 -5.0328293 0.96641445 -1.6635183 -0.952049 1.4485642 -3.3777344 -1.0895007 -1.5080937 1.87676 1.9810249 2.1064665 1.5152688 0.93478376 3.7602954 5.98472 6.401514 -2.7984307 4.4819546 1.6271342 0.57404137 0.19432423 -4.5684543 -3.5146444 -2.644143 2.3331547 2.3890538 -1.8314258 2.183222 -0.8833706 1.1718913 -0.5516186 4.872084 2.3803434 2.9168591 -2.651436 3.1165018 -1.2584283 0.15669605 -0.44823378 2.130618 2.8721533	4-nitrobenzoate is a member of the class of benzoates resulting from the deprotonation of the carboxy group of 4-nitrobenzoic acid. It derives from a benzoate. It is a conjugate base of a 4-nitrobenzoic acid.
44322045	2.2622247 3.3517754 0.7056088 -5.8253493 1.4539671 -3.848073 -3.4984517 4.5769444 -5.6282835 4.4497204 5.161737 -7.207585 2.0470974 -2.9924402 -1.597873 -4.7010393 0.32715452 4.3025956 -8.191474 -0.92302823 -3.1022792 -2.2616105 0.19844995 -10.176313 -1.954662 6.375212 0.7569053 7.896541 -4.885976 -5.2809234 0.5011252 -4.278059 -0.807471 5.528755 6.751512 4.380652 -4.5467725 10.477271 -0.83879536 6.319609 -1.3278506 -7.4275875 -0.8040089 -2.07388 -9.151781 0.6710572 -2.4710941 2.920901 -1.2131299 4.8871655 5.013835 3.377498 5.170988 5.130832 2.584507 -5.8960137 0.8391146 -1.7024883 0.4303068 -3.6483214 -0.6703838 -8.153134 0.32709303 9.629761 4.1271105 1.0540881 0.16700344 -0.5489546 2.7605698 -2.7188585 1.0714782 -1.3630038 -4.7740183 3.5002308 -1.5914912 0.6685601 -0.64865345 4.824323 2.2316885 2.0990748 -5.1222644 -1.2911209 -0.5463795 7.2843213 2.0808618 0.002433896 1.7723572 1.879474 9.0529 -5.2245903 1.4551628 5.7538667 5.0424104 -1.132009 -0.43662453 -1.3756263 0.73570466 -0.20914635 3.7845082 5.630553 4.205313 3.2775097 -4.4768496 -0.31477386 -6.6411157 4.5147576 2.0100899 0.75777894 3.5117722 7.0336337 -3.7428358 4.530839 -7.671244 -1.8444877 0.7817942 -0.35529736 -0.91413856 3.7458377 5.000266 8.378242 9.766153 2.3054888 -3.1003387 0.21378651 3.5077388 -12.959396 6.0351324 9.289122 0.56340057 5.885922 10.308947 -6.5421352 -3.3157163 3.6210139 5.524355 -3.0335355 3.3806157 2.4968162 11.247839 0.8897846 -5.0228324 0.35351163 0.82926667 4.064107 8.391837 -12.387295 -4.6092606 9.02179 -8.149203 0.42701793 1.3319771 -0.31157976 -6.3362155 2.2275698 -3.6975257 2.253956 4.207057 8.243844 12.393622 -1.556446 -9.226512 2.3817608 -3.697689 -6.312026 6.855758 0.43682733 4.156154 8.52133 -4.176691 5.510892 2.0651338 6.9308467 -0.7656845 1.6079048 -1.3374703 -0.84128416 10.525245 3.988978 -9.518786 -10.103904 1.2934812 1.3408605 -3.6945841 0.63785386 6.4613986 3.717476 -2.6537282 -0.11480347 4.700298 7.528795 2.7101293 10.748247 -2.0414522 -1.1809597 -0.97583526 2.3710003 2.2811391 5.7356324 5.0683174 1.8988771 -5.172823 -0.7646347 2.3616953 2.3552504 0.9072952 -6.460655 1.0911729 0.09988825 0.95511246 0.4468278 -3.7754679 0.7640561 4.7337375 -8.390035 2.1084216 -2.012868 -4.724649 -2.6371212 6.8835673 -2.9090817 -2.5194387 5.6691556 -5.2222114 4.005205 -15.314914 3.019123 -4.8034315 -1.3963081 -6.0277176 6.139375 0.43855777 1.2158605 -4.775958 -3.878083 0.9874189 1.8052206 10.040182 -1.1655195 -3.0892098 -0.7764645 -1.2179259 -1.4992485 2.17268 -1.4552548 1.0188389 2.537541 2.185438 -1.1037993 -3.270192 7.7449923 6.072291 -1.5466105 -2.1086226 2.6555777 2.003819 -1.4634454 6.229737 -5.8880415 -5.7587376 -5.0750704 1.8485413 -5.3619576 -1.5793349 -3.1362176 4.634432 0.7292909 1.6852483 -4.1418824 7.0379887 -2.4565022 -5.496517 -2.9600158 1.5270898 2.3521523 -0.92173386 9.150286 -2.8218966 -2.061409 5.9471416 -4.3561063 -5.048196 0.17981125 -2.5949087 -2.4766426 6.696063 3.8383644 1.4045963 -1.4975964 5.2620134 4.544692 6.8530445 1.6554403 3.9544659 0.10179232 3.157997 -4.9449563 5.477581 0.7046253 2.5259066 4.6205673	Petroselinamide is a primary fatty amide resulting from the formal condensation of the carboxy group of petroselinic acid with ammonia. It derives from a petroselinic acid.
72193701	11.495048 25.884731 7.970326 -11.855912 4.788303 -26.52536 -10.209941 15.710068 -4.299569 20.110304 29.007526 -17.38896 3.1478846 9.0972595 7.7018533 -13.345758 10.377834 5.3705854 -39.21305 12.978255 -19.962242 -17.464705 -16.707766 -22.741322 -20.976818 11.959058 5.672285 26.574505 -12.150905 -19.4627 -1.1981581 -7.4905543 -1.859408 17.781553 31.022806 14.410149 4.3996572 25.837675 -0.24812785 9.575748 -10.199947 -10.289129 -5.7537823 -9.259301 -23.564495 4.6962795 8.431055 0.8209781 -7.0127945 9.905095 29.434467 4.4717693 20.52468 15.415356 19.834404 -11.033869 1.0923064 -1.2070916 -8.575146 -15.505495 6.535002 -19.849388 7.0104694 23.424082 0.47409344 0.44947943 9.300728 0.79210854 9.670273 -8.954159 4.808669 4.3355656 -22.108 7.86887 -2.6731532 6.4633965 -20.356535 14.995124 10.520904 7.566339 -11.18874 -9.114337 1.7487752 17.635326 4.156379 -2.7396426 10.499738 7.4367414 24.30332 -16.64505 -1.9276567 2.078958 14.353016 -0.70394444 -10.388384 -0.7504962 13.816021 -0.51410115 7.4094396 7.2351375 12.856134 9.615645 -14.78327 -1.9811143 -10.3462925 2.6720479 0.6885636 -1.4473782 12.820955 27.332949 -22.212086 -3.5477898 -21.838448 -7.292129 13.513524 3.3375597 -11.085562 7.121925 20.064735 20.436249 32.474293 -3.0899441 -18.744804 0.5807216 20.841715 -40.481976 35.440567 27.668291 -6.9875464 30.691397 21.29902 -8.153775 -20.150547 19.530153 30.872805 -2.5713139 11.380429 -1.0024737 34.464447 19.327219 -2.5733037 -6.0654907 7.493362 19.610281 33.001534 -34.91398 -7.344621 34.478508 -28.556671 1.1005265 12.866276 -0.4524454 -30.868452 3.124533 -7.476075 6.0145054 15.630566 26.928932 34.17639 -13.394666 -22.330278 8.702702 -20.311304 -14.698369 18.527794 -10.136703 26.09512 20.979614 -20.644556 4.3311987 6.8068027 17.828804 9.759233 -3.4536824 1.8338931 -3.9858143 32.5375 10.947881 -4.8117294 -9.328788 1.5771649 2.7055888 -9.911334 -3.651363 18.089203 2.139096 -6.1960244 -5.0322304 7.469374 5.6680026 14.727345 21.972656 3.0493324 -4.524981 -4.4316792 10.118266 8.361447 0.1823174 2.7062614 1.3092942 -8.224744 -8.573712 12.698212 15.6674795 6.5294776 -0.6507197 3.238816 -8.128918 15.647601 9.817119 -2.1378648 5.7819843 7.340211 -5.6471434 2.9737527 6.1774573 -1.3470213 -0.20042656 17.878716 -4.5530677 -6.3766704 1.6598358 -14.493379 9.647392 -30.622202 -4.9473133 -11.612141 -3.3438945 -3.0580037 2.596483 3.7941644 14.093398 -5.593254 -11.61454 4.61606 2.0582488 27.419237 -8.005927 -9.246154 -10.61957 4.8806925 -1.3444477 0.48788273 -9.114228 11.516718 4.2459044 0.9066508 -5.0483427 -6.8721933 12.165709 21.691992 8.911277 5.0697536 1.4590825 2.308496 2.4466317 14.040001 -20.753643 -13.61088 -9.983004 4.139772 -11.660039 -6.7688026 -7.3136516 9.136191 -1.8809705 12.15216 -0.18736264 17.858534 -8.088792 -5.158384 4.500225 13.393984 1.4656141 18.585695 17.230272 -0.7343533 -10.377962 8.717509 -1.3222471 -3.97859 -0.29935974 -13.142994 2.799752 19.927061 0.42480916 1.1289079 -13.28737 13.640066 3.0694456 19.863308 2.5794787 18.518969 -6.81041 9.016116 -15.931002 -0.795567 10.384051 5.3982096 8.307495	(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.
3374	0.03234744 3.9262998 -4.171216 -1.0423207 -1.0331569 -5.4463205 -5.9148 3.028055 1.6114423 0.9019847 3.4056027 -6.5028954 -2.6956146 10.063491 1.2948011 -0.3107605 6.2604375 0.058960326 -8.534616 5.6589622 -5.5197964 -4.000666 -2.8541071 -4.7908063 -0.37562865 -0.44124284 -0.3568657 5.704055 -1.2791587 -3.3968909 0.59178346 -0.0783577 2.691506 3.8506722 2.209515 2.4010165 3.4436595 3.2599425 -1.1288908 -1.0171343 -2.6387732 2.555385 2.1180549 -4.4003363 -1.3580517 -1.4658223 4.1008315 -2.6579607 1.0266807 2.0646143 4.473871 -0.5191656 2.4123087 3.534817 -1.301922 0.5023672 -2.200458 -3.4415367 -2.5096996 -1.518944 0.21188058 -0.9925009 -0.40762323 2.1523247 -2.35753 1.0273876 1.178289 2.6932957 0.25896943 2.0911894 1.018219 1.2493484 -1.9231905 -1.4184265 -1.4265673 -3.4072642 -2.906123 6.379551 8.401942 5.860732 -0.19949424 -4.1921487 0.29495585 3.3867877 1.56644 -2.9856563 0.75507987 -0.36030352 8.694963 -4.5132313 -2.526873 -4.206426 -0.8536656 -0.2597779 -0.939388 1.6173986 0.7110042 -1.4120134 -4.376427 0.8686725 -0.7381993 -5.3900547 -5.588885 -0.67832446 3.9511518 1.299718 -0.1489496 -2.3146973 -1.458375 3.3126109 -2.2914057 -0.38059512 -0.5630452 -0.9074861 4.9636955 -4.6362276 0.8421151 1.7348572 3.473581 6.2000175 3.5945506 -1.4596034 -4.805419 -1.115121 5.248461 -4.8095512 7.63561 4.720657 -1.7239356 3.2264888 5.440715 0.8706987 -9.165865 2.7332976 10.4931345 3.253114 1.5000825 -1.2823869 3.76956 7.5564656 -2.0114062 -1.0203798 -0.46187785 4.1764894 5.678364 -5.1313367 -3.85656 3.9176974 -4.1901326 1.2022765 4.0354066 -3.258648 -8.55677 1.6628913 -1.7264395 -0.77974826 6.543362 1.663602 1.9754066 -5.386161 -3.2178974 -1.3907042 -5.402828 -2.240154 2.0862708 -6.277179 8.643414 1.7864345 -2.8953335 -1.9863951 -0.4496878 -1.1590568 7.0203485 -1.5988634 2.222633 -1.8298268 1.7080189 2.0134277 -1.5600669 2.62318 5.0013576 -0.19117738 -3.6847563 -1.9758947 4.648668 -2.163588 -4.9767013 2.3087149 -0.19039555 1.213015 6.898169 -1.1020502 1.030551 -1.4430034 -3.493924 -1.1570088 1.4615806 -1.3486853 -1.4405041 0.6306303 2.1606221 -3.8610375 0.41674232 2.5303264 -0.79895115 3.0180798 1.3029654 -3.333287 3.8373408 2.7734656 -0.4119865 4.667334 0.97988605 2.1247563 5.748813 1.5801325 -1.0223187 0.57296515 -3.4264982 -2.4370756 1.7675295 -5.318478 -6.02139 -2.155127 -4.6554565 -2.0441582 2.1232677 -1.4568608 0.99319625 -3.3183596 1.345564 5.9768414 1.8245779 -1.7105747 -2.2559805 0.9200315 0.00609082 2.556767 0.56018376 -1.2912432 0.42462215 -6.576458 -5.9441166 3.009858 -0.65156883 -2.585022 5.100238 2.7507718 -4.415754 -1.1271625 4.506769 4.8641 4.601113 0.2716067 -4.593837 0.35259184 4.231725 -5.72604 2.597241 -4.9551234 -2.5849633 -1.8352839 -4.78305 3.2393944 -8.132886 -1.9222475 0.21330777 -0.7009378 0.90178883 2.1669981 3.4731476 -1.2021501 1.3258641 7.424723 8.060781 -3.3359632 1.3333569 1.2290441 -2.936506 -2.5718486 -6.903888 -3.6423292 -2.6567671 3.4295778 2.00357 -4.9488544 -0.6297711 -1.788855 3.473588 1.290033 1.2342054 -1.5075917 8.22487 -2.8995361 0.85462606 -6.573348 1.118377 -0.6581249 0.6567711 4.70936	9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid is a member of the class of pyridoquinolines that is 1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline carrying additional carboxy, methyl and fluoro substituents at positions 2, 5 and 9 respectively. It is a pyridoquinoline, a 3-oxo monocarboxylic acid, an organofluorine compound and a quinolone antibiotic.
1570	-0.6505363 3.1493711 -0.9419628 -0.24517366 0.3472774 -2.2599325 -2.587229 1.9390986 -1.5480051 1.7712975 2.6018746 -2.1755362 0.45371926 2.8017533 0.8693777 -1.2765636 0.78455794 0.5522293 -3.0586605 2.5203147 -2.2117896 1.1216538 -2.3355522 -1.493352 -0.23439232 -0.23177528 -0.3761651 1.323288 -0.8392712 -2.3453703 -0.92342037 -0.39885074 0.5345882 0.96649414 0.24568246 0.9569471 2.3503168 0.23723401 0.44496673 -0.77849007 -0.71144134 0.8139397 1.1861974 -0.23662901 -2.4124382 -0.21375681 2.7480624 -1.0334132 -1.0091884 -0.42714608 3.1213546 -0.50782984 0.68797266 0.7892227 -1.3375998 -0.97222495 -1.2922336 -2.3350708 -2.087581 -0.14370221 0.32990244 0.017393976 0.9128996 1.0036621 -0.62371707 1.1096438 -1.8396419 -0.07427718 -0.6100051 0.64966655 -0.21790142 1.3156314 -1.3013675 0.23386669 -0.49687245 -0.14372656 -1.3283267 1.5999329 1.7915235 1.8976291 0.9204352 -1.4976857 1.0599421 1.2392895 -1.6684569 -0.66386795 2.0977325 -0.47662687 2.5942686 -1.6445291 -0.12186664 -2.6093628 0.8147771 0.38233775 -0.5756225 0.6299003 -0.33128443 -0.8918172 -1.8218702 0.037551686 -1.4462948 -0.30516112 -1.8250289 0.17712948 1.6077797 0.13291605 1.4358766 -1.1053978 -0.034644358 2.3935475 -0.22663178 -1.8307891 -1.3163018 -1.3338599 1.8929902 -0.8197404 1.1699688 0.32078624 0.4955144 1.7792594 -0.017983664 -0.7004108 -2.2850506 -0.20584066 2.4150577 -1.6860428 1.934306 1.4476084 1.4709134 1.8553632 1.8452471 0.01708769 -3.3289125 0.9913901 3.2643871 0.006518379 0.19353965 -1.3340764 0.5067612 2.5037973 -0.09098299 1.035455 1.6507835 1.4740522 3.9646652 -0.61819696 -1.284794 2.0622041 -1.6052355 0.8575294 3.7962787 -1.8369725 -4.306501 0.41306072 -0.853295 -0.07677643 1.2344205 0.4186781 1.1367606 -3.1149194 -0.26542225 -1.3217909 -3.9629207 -0.13643391 1.3935279 -2.189633 5.266062 1.6649213 -1.3584533 -0.6960206 -0.20344818 -2.0710635 2.9040532 -0.51469404 1.92835 -1.1843872 1.5453289 -0.2954068 -1.5151261 1.1045002 2.3392165 -0.091463536 -1.1938677 -0.3782155 1.7169757 -0.47531688 -2.5010273 0.52016336 -1.0383596 -0.97085077 3.8076675 -1.0670582 -0.32602903 -1.2966347 -1.7315778 0.20621584 1.1446984 -0.35291678 0.059363548 0.11658578 1.800916 -3.04208 0.9987261 0.8932893 0.9099148 0.693143 1.5376766 -2.1336908 2.5183744 1.6104275 0.42439318 3.0129266 1.5028611 2.0280442 2.1423361 0.9308098 -0.87947863 2.1010885 -0.5675549 -1.2408545 1.414026 -5.2214556 -1.4494313 -1.343943 -3.11834 0.0067786872 1.4528157 -1.3338387 0.4298427 -1.7788635 0.9670576 2.880796 0.8812711 0.9102699 -1.3489904 -1.0157409 -1.7594416 0.65763265 0.4828443 -0.60858357 1.0135705 -3.4808826 -2.354186 -0.30898947 -1.0832605 -0.83667445 1.3952647 -0.5433413 -2.4756637 1.1215863 1.873749 2.4983664 3.0874324 -0.07280047 -0.8397642 0.52976453 0.5332421 -2.1968706 -0.88018894 -1.6439438 -0.9649735 -0.17449169 -3.2713416 1.1850793 -2.6823928 -1.1545081 -0.69915 0.37045085 0.8634807 2.057734 0.99002427 -0.5595562 0.6054348 2.3864129 3.5590596 -1.6837242 2.0430274 1.4104296 -0.8535303 -0.91876453 -1.2901675 -2.9577343 -2.7300236 1.7345586 1.5804422 -1.2484337 0.717808 -0.6948032 0.8370704 0.7458037 0.40951627 -0.37380734 2.8082595 -1.7581826 0.88347256 -1.476609 0.12842304 0.23894298 0.7526027 0.42644447	Pyrithione is a pyridinethione that is pyridine-2(1H)-thione in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. It is a Zn(2+) ionophore; the zinc salt is used as an antifungal and antibacterial agent. It has a role as an ionophore. It is a pyridinethione and a monohydroxypyridine. It is a tautomer of a pyridine-2-thiol N-oxide.
86289391	5.181491 8.88909 -6.4557557 -10.044043 -11.873795 -6.11651 -3.5582647 10.089906 -1.0859623 11.933988 10.71873 -21.42166 0.281539 5.6233664 -0.37863633 -19.145382 13.02054 -3.8034 -20.478895 1.3379304 -8.617085 -20.344103 -12.793296 -10.405756 -8.367895 15.023656 3.2135696 21.599426 -6.073328 -24.552708 -9.784866 -11.056642 1.9788129 17.998854 12.808828 2.3166971 -7.512828 15.638907 2.718796 13.580198 -9.28203 -2.5920117 10.568208 -16.29648 -18.197262 2.1648753 -0.78648937 -0.15653172 -5.914865 7.648175 12.05353 -7.9846873 10.689691 16.499464 9.386163 11.080008 4.520286 -4.9128084 -7.1320424 -2.110556 13.331011 -7.7723184 -4.626717 11.903203 -8.807123 -2.4164033 9.959679 14.211432 3.877972 -6.855778 2.6361008 10.033244 -25.416636 -9.744055 -3.492105 -6.530079 -5.1630697 7.632552 7.2172933 17.13105 -3.2311435 -14.771418 -7.7865667 15.013883 6.1971946 -0.97107774 0.34919882 5.789982 6.331956 -7.1829543 -6.1667347 7.593019 2.248524 -0.3153331 -6.18658 10.397569 6.4839725 0.82120574 -9.48851 -2.788056 7.981345 -20.348257 -15.483338 -4.8232293 -0.73706585 2.348916 4.1802416 -16.639656 -1.1159937 18.369226 -6.842408 8.020548 -15.488341 -5.568708 10.123658 -1.1370248 12.10491 -10.603869 5.601949 18.797935 11.734264 -4.856858 -9.470889 -4.453897 3.6630301 -22.053003 19.729307 7.189826 1.7803296 13.788044 15.478842 -12.379968 -14.199216 4.185115 18.380169 6.206947 5.745941 6.69492 33.55473 14.459383 -10.344304 -4.368336 -2.9992585 13.939754 13.655751 -20.055159 -11.632042 14.499484 -10.040009 2.6848338 -1.9199494 0.3143467 -28.622711 -4.2481756 -2.1891294 -1.2288411 19.827877 16.684267 16.088463 -13.27546 -17.177544 7.971817 -7.2766047 -13.263648 -0.027517524 -13.103885 18.673805 13.87265 -15.398422 4.4544334 -3.2566996 7.082765 4.1854753 3.8161132 0.995252 -10.572627 7.741318 15.3831005 -1.6597426 -9.0440445 8.779406 -0.20081952 -13.163597 -5.5101 9.884256 -4.4633083 -24.956284 16.372831 8.255445 12.175806 25.534874 22.43028 -0.82677877 -4.749726 -6.413322 2.3808167 13.911397 3.5191088 7.4273577 -4.123089 -13.311223 -5.817676 8.934517 20.705713 -8.966082 -5.1524143 10.254862 -0.39566046 7.2813478 11.453713 -2.2419186 12.812459 3.6422467 -13.467845 19.757591 -5.087794 -11.18466 -4.6056333 8.603961 10.5530615 12.533303 -8.611636 -14.310877 7.989237 -26.20741 -5.727379 5.3684583 -4.464185 -5.7280912 0.83385545 1.325185 11.248318 -8.786258 -19.906483 7.827926 5.916957 21.588036 -6.3793573 1.9151442 -8.743879 9.143842 3.6703367 -14.099583 2.4145865 -7.1517887 -14.544483 5.944719 11.563851 -6.9887037 -2.3807654 18.829653 6.002677 -10.013365 7.4158072 0.31419924 13.422658 17.761673 -8.927715 0.21362826 -18.782795 0.32257175 -15.737272 -7.1563725 4.356266 -3.075312 6.231152 2.672692 -1.4409134 11.842694 -10.029501 -10.360615 8.106014 15.6443205 20.962358 9.053593 -2.7828279 4.539139 8.031636 -8.169676 -12.418246 -14.795047 -5.585646 -5.643498 -6.1495633 12.613262 -6.676213 -8.442961 3.5861921 17.4654 -4.8744817 23.00836 -0.39358485 19.881332 -0.13800825 -2.9692688 -19.53861 9.166164 3.8025255 12.217769 14.641129	Hydrogenobyrinic acid a,c-diamide(2-) is a precorrin carboxylic acid anion that is the dianionic form of hydrogenobyrinic acid a,c-diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid a,c-diamide. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-).
50900595	5.549178 4.458083 -1.1001651 -3.6958783 -4.039081 -3.4980843 -6.881087 -1.3884583 -0.058859587 3.5148127 9.217365 -7.9770017 0.7712846 11.709301 3.4634686 1.7547579 8.005251 -0.52891994 -7.817266 5.29768 -4.4594545 -5.672838 -5.469527 -2.708323 -5.3082 0.4562997 -2.1425445 12.709445 -2.1265674 -4.4423056 3.7048388 -0.75085604 -0.8049467 5.7259216 8.230966 0.4769215 -0.33362454 4.3645697 -2.4054587 -1.4172498 -5.4352255 1.9436088 7.38372 -5.3102026 1.0197275 -3.8277135 5.0878224 -3.1458085 -1.2363627 5.687452 6.3739486 -4.020399 2.0023675 1.6347657 0.16937655 5.130265 -1.9243375 3.8114128 -2.269604 -0.6992354 1.3473868 -6.9627514 -3.0039358 11.301687 -0.7190105 -2.3350616 1.8331983 2.689819 0.52435756 -1.0179659 -2.7759857 1.2081052 -3.313314 -1.4855082 1.843836 -3.1298733 -3.541201 11.774293 6.2368894 7.2294755 -2.0974162 -1.2236168 -0.8466264 6.2089643 2.0082092 -5.395195 1.7728269 -4.6728125 14.798749 -4.8984213 1.1306285 -3.3343773 -4.4836082 1.3546869 -0.47714543 6.31364 -0.81169415 2.6050048 -5.143695 -0.0009862334 1.3467475 -9.548014 -6.408679 0.5801101 3.9502 3.2146735 -3.3657029 -8.161162 -3.0856776 5.9384193 -4.4944606 -0.10571745 0.26111305 -0.61753356 8.861326 -4.2330084 -0.13310263 0.009804547 4.959935 7.3840113 2.7396793 2.6768043 -4.4317904 -0.9039354 9.123754 -11.319347 8.854797 5.184743 -1.7589661 5.405994 2.6827812 0.5580922 -11.842937 2.556193 9.303244 5.1815844 1.2776065 1.7137165 7.455941 7.010535 -5.6173167 0.3679082 -0.8161918 2.3131962 2.800732 -7.9930778 -5.889602 4.192553 -4.0161676 1.8463912 -1.6457078 -1.2784712 -8.778469 3.2881925 2.0467646 -0.11761749 3.7911322 3.9628327 4.421868 -4.78936 -3.6901288 0.02660387 -5.4405704 -4.6939254 -3.6410356 -1.3188975 9.473442 4.0912075 -3.418572 -3.2056072 -0.36369064 4.959032 1.6969883 -0.55979645 -3.0824778 -2.3957193 0.1697594 5.230656 -5.481618 0.5789223 -0.5412064 2.1908164 -7.5550766 -0.43626174 5.402654 -0.76906824 -3.4235663 2.9714441 -1.3085793 2.9274623 6.1445913 3.078503 2.637703 -3.6271806 0.26654705 -0.91070545 4.686724 -2.1354983 1.5266206 1.5929534 4.309942 -0.63426954 4.0343256 6.097809 2.465755 2.6512256 2.7137957 -1.3959434 1.5438781 4.973484 -0.81613195 -0.8132986 -3.5255666 -3.4081588 1.9697399 2.2927263 0.41660526 -0.79973733 0.43104875 1.146009 5.270407 -6.854994 -4.6384287 -1.605289 -3.6980057 -5.0313296 0.011136547 -1.2104989 1.374697 1.3587009 2.3989656 4.104436 4.409426 -3.6394548 1.8553714 2.7097092 1.1634204 1.9408243 -1.5212665 -5.522108 -3.1923697 -3.506736 -3.802381 2.0544205 -2.9834893 -1.4343626 1.8251264 2.8237023 -3.6831958 -2.6005983 1.9480184 4.0953746 2.9660008 -0.023933943 -1.5338613 3.4914658 2.7809043 -4.9023848 1.5152965 -2.1406474 -5.2147827 0.7670537 -5.749166 1.162379 -5.7180767 -2.7552884 0.86139125 -0.879568 4.7182646 1.9453468 2.1932564 -4.1514335 -2.424564 9.935798 9.818096 -3.1747363 1.807979 2.8669865 -2.1347852 -3.9426608 -10.117634 -6.185049 -5.1277013 4.963154 3.9165199 -5.732575 -4.915501 -2.0152214 7.008296 2.3197675 3.1854663 0.9992255 11.085785 -0.69021726 -0.8882923 -10.340658 -0.482107 -3.5476294 0.118946984 6.075142	(-)-(4S,5S,10R,20R)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-ethyl acetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.
50909832	3.1021695 8.643743 5.207884 -6.027513 -2.15792 -11.524862 -3.7037573 6.0941625 -2.47403 4.530113 9.993494 -8.77862 -0.7750122 -0.7535281 -1.4734056 -3.5938175 -4.2580137 1.1518985 -10.030378 3.464027 -11.7511015 -9.310528 -7.731018 -9.256871 -5.7897196 7.2039065 2.5089648 5.72959 -4.697845 -7.638231 -1.1547174 -7.739995 -1.2675947 5.034832 7.0617356 5.580111 -0.96896327 7.5793905 -3.3361528 7.171436 -7.0981197 -6.370756 -2.1060464 -2.5544207 -5.554373 4.1539416 2.503933 1.5177906 -5.321241 4.1928554 11.343586 0.47862977 5.3270416 4.3336644 7.640469 -2.400705 3.2955718 0.99669945 -4.29203 -1.8648467 0.46983713 -6.77419 4.169814 6.876077 0.8609844 2.1257381 3.9392169 -1.566428 1.88918 0.39325786 2.0947485 5.1848483 -6.1892486 1.1996894 -5.0088773 -0.45234877 -5.5671253 0.9091457 1.3834851 5.5013328 -5.2941904 -6.136374 -0.48297462 1.9012489 1.6560682 -6.242417 6.1681457 6.9340744 7.3272758 2.9603727 -0.33475646 -0.7677265 1.3374424 -0.05119343 -2.5864964 5.6039233 3.9303358 -0.7476878 -0.8833099 1.9436202 6.990393 3.261437 -6.64804 -5.5742087 -3.9339697 -4.098453 -2.631466 1.4748273 2.360474 4.8692393 -4.3300166 -5.283716 -5.2844234 2.0105915 7.479643 -0.19499072 -1.4227782 -0.4218768 6.1148925 4.5854144 8.89501 1.1707824 -11.276341 -0.8693696 2.1473806 -8.424442 8.968254 11.599922 -0.5638852 2.885856 8.077321 0.61762834 -6.5328026 4.643662 7.419129 -0.5850779 3.1018722 -1.1027043 13.536125 -1.6767713 -3.0720923 -1.0599041 1.2251899 7.892009 10.091771 -11.637688 1.146957 7.816453 -2.8581808 2.1257377 2.381703 2.652984 -10.2214365 -2.0899355 2.4023283 3.2769504 8.847827 7.0633082 7.3916473 0.26722598 -7.535281 3.5219455 -3.7320402 -7.2512574 4.2267447 -4.216419 8.08948 2.1366887 -7.014129 4.455665 1.6130368 8.390796 1.9044528 -3.5880425 -2.3775253 -1.7984675 12.204719 7.868079 -3.279621 -12.892493 1.7452831 0.8535385 -6.7430763 0.88362265 2.862423 -0.4047858 -0.68007314 0.71659815 6.1166487 5.7801585 3.84038 12.571001 -0.004824981 -1.3688155 -4.3225794 2.7389328 2.3215373 2.63988 -0.77425635 -1.5993683 -7.517922 -0.102151446 6.0254745 5.704325 2.9169261 -1.9032081 0.36031765 2.9151235 4.834488 4.8151584 0.9669324 -2.2019124 -0.32040572 -1.246753 -1.2112964 0.979674 -5.485942 0.57067484 8.692012 -1.2943244 -1.0572209 1.8419087 -2.7642624 4.379457 -11.350006 -2.8680944 -2.4303043 1.4423516 -6.3368144 5.9808683 -1.4214731 5.7437496 -3.9539852 -0.90009695 5.896413 -4.9467196 7.165375 -2.3461843 -1.9421763 0.14417675 3.0421762 0.07869833 0.77804524 -3.940489 8.66416 -0.6438233 -3.2961001 1.3494639 -2.9650958 4.6767683 6.4217186 2.8745093 1.6337444 5.2958813 -1.342378 -1.5779768 3.6210043 -8.79369 0.25943723 1.1669283 4.3839855 -3.7055175 1.6032119 -3.6982872 3.4012165 1.4722649 2.5935133 -0.69561595 8.798165 -4.71797 0.48921138 0.46302232 0.8073667 0.736895 10.627376 5.625928 0.8808423 -6.468505 -0.536861 0.059122622 0.063355945 -2.9749894 -5.758047 -0.8265893 11.468946 -2.0061042 -1.3553311 0.68620473 5.764248 2.147243 10.246232 1.5003148 6.6057396 -8.680185 0.044983953 -7.031396 -3.5104852 1.8764191 7.4578567 4.079365	Fructoselysine 6-phosphate(1-) is an L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3. It is an organophosphate oxoanion and a L-alpha-amino acid anion. It is a conjugate base of a fructoselysine 6-phosphate.
62348	-2.3404667 1.6968497 0.38134807 -1.8890177 0.48128977 -3.7538645 -3.1008186 -0.017615378 -1.1143049 1.3503944 3.8133 -3.974223 0.73375 6.0997086 3.264694 -0.13519295 2.0202463 0.31991583 -5.762219 3.2548718 -1.5452031 -2.0387566 0.39255506 -3.7934442 -0.08756025 -0.10861041 -0.35137573 4.812895 -1.3621466 -0.77717364 0.8701664 -1.1615491 1.8508267 1.8396409 0.57969093 2.5814242 0.17862087 1.5921296 0.3505732 -0.64327496 -1.1427404 0.84436107 0.21258989 -3.152302 0.72825116 -2.575813 3.707701 -1.8987902 1.0212282 3.847719 2.9065971 -0.75106674 1.7207572 1.4986444 -0.61436105 0.5071289 -2.2592852 -1.5253114 -1.936374 -0.9865926 -2.3735719 -1.4305748 -1.1688468 1.9967527 0.2860058 -1.1877416 -0.050400145 -0.10167355 -0.6108629 1.6399273 0.84777534 0.14332832 0.040760145 1.1485941 -1.1948239 -1.5862106 -2.8704898 4.8928213 2.76142 2.862147 0.28242433 -2.1110725 0.055995986 -0.7612794 0.86422276 -0.65707934 0.051578403 -1.7175599 5.322776 -1.6060622 -0.96674556 -2.3766773 0.5344529 -0.32816505 1.9034681 0.8436668 0.8158228 0.9763862 -2.2530127 -0.053728476 0.4922318 -2.806096 -3.5445318 -1.612974 1.7780869 1.3990486 0.14210045 -2.4299493 1.4963375 0.4360674 -2.0355456 -1.4327395 -2.0848527 -1.5119069 3.8523846 -2.2290049 1.3278878 -0.0076924637 0.46986338 2.353504 1.8948231 0.6879561 -3.0131452 -0.23845918 3.3894057 -4.057338 2.3912988 2.8896863 -1.7237661 1.1763732 1.5587587 1.010484 -4.1369524 0.3638595 4.4464846 2.9721596 -0.40026706 -1.3503284 3.4082558 3.0791504 -2.862422 -0.088816315 -0.6000631 1.5513844 5.255688 -4.7067313 -1.2655796 0.9383412 -3.2929344 2.1485105 4.311749 -1.7242659 -6.470557 1.3904529 -1.5228604 2.172812 3.630009 0.98247135 1.4063253 -3.4071608 -2.5295362 0.14402314 -1.2298474 -1.6073208 4.3056073 -1.4812797 5.7568336 2.216588 -1.5122061 -1.3033936 1.0496589 1.045577 3.0461092 -1.0232891 1.1547217 -1.2589726 2.6504242 1.456673 -3.2463903 0.25039834 2.3524978 -0.8557122 -3.8115258 -1.2215967 2.3874846 -1.4312145 -2.1839201 1.332815 -0.28713888 0.97135717 2.182179 -0.55701756 0.51328146 -0.24221846 -2.437582 0.50448996 1.3885198 -1.2207465 0.21464737 -0.55319476 0.94484663 -3.3246472 1.5913377 2.0256476 0.014582913 -0.25052926 -0.7405739 -0.26293057 2.652581 2.2019083 -0.95914197 2.851946 0.3281275 -1.0179241 1.6136675 0.12847713 -1.6047838 2.695628 0.6906948 -1.7714267 1.6852949 -3.8643718 -2.7771995 0.6184677 -3.3569114 -1.0515165 3.2541513 -0.31436807 -0.15173171 -2.3622253 1.2782531 4.2431026 0.14215755 -1.4946988 -1.3392782 0.21540648 -1.0849911 0.42974624 -0.35334933 -0.60290027 -0.15875044 -2.0352476 -0.98463655 -0.3167985 1.3239825 -0.913308 0.91913664 -0.21527907 -1.1791306 1.170431 0.19182289 2.751458 1.868613 0.20189443 -1.4356378 -1.1885612 0.5864875 -3.3236408 0.035939015 -2.1769333 -1.1430986 -2.743075 -2.452048 1.6108885 -2.7369025 -0.37335396 -0.3647424 0.78914076 0.3305953 2.022847 0.8901438 -1.1616753 -0.20522843 3.7275898 4.9535794 -1.1478534 1.9586643 2.4650052 1.810951 0.15458834 -4.1776414 -3.2666895 -3.2806017 2.88502 3.7294872 -2.4722955 2.281434 0.19132677 3.2996652 0.41899353 0.63074684 0.5983732 4.1185546 -0.86260283 1.2544423 -2.3574607 0.6485597 -1.1044341 1.451301 3.0123985	Vanillyl alcohol is a monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has a role as a plant metabolite. It is a member of guaiacols and a member of benzyl alcohols.
11595378	4.871362 11.005949 0.84823257 -6.043965 -3.58575 -6.6538258 -7.9753942 0.8058216 -12.526256 8.889465 14.9538145 -6.794716 5.841218 4.3773627 3.5502195 -4.169897 7.585712 6.296368 -14.885841 4.831781 -0.8734276 -2.5791156 0.46840763 -8.772424 -7.435974 5.218763 4.502313 13.193513 -5.5095468 -7.0908346 -0.46969247 -5.623249 -5.1569166 4.975575 16.282755 8.991409 1.0654432 7.477352 0.1943821 5.4802604 2.9321988 -8.320069 -1.969408 -0.546215 -8.770513 4.3512373 0.05465676 1.6060699 -3.8119662 3.4118125 9.120752 7.252356 7.2755113 6.605368 1.4011227 -4.938581 -3.2720277 2.1991324 1.3373928 -5.834871 1.2929485 -9.851449 -1.2298197 11.991524 2.1980622 0.90814936 3.7887924 0.19191754 5.41116 -12.337861 7.0767007 -1.4687312 -5.143423 0.29666862 -0.9434447 4.072139 -5.103978 9.445656 5.1589413 3.6243112 -3.5658195 1.7481205 3.5472798 12.771846 2.401023 -1.9036653 -3.9386015 -2.0749521 11.228504 -8.751451 3.2263165 2.225985 9.310138 -3.0785103 -2.7606456 0.9238415 -2.0166526 1.1249106 -0.5671723 3.151416 4.8478584 -0.44049543 -6.6693935 -2.2544897 -6.8812566 6.596953 -2.954053 2.3514705 4.755351 6.6909027 -5.505563 -0.7035347 -13.03604 -6.9956207 -1.9277698 2.3674495 -10.153578 9.841881 6.5224276 10.277378 14.301849 -0.45025393 5.8900833 2.2760978 11.199738 -19.908648 10.637461 14.627043 -7.4001603 10.952065 10.242925 -7.079789 -5.0218563 1.8638395 9.243126 -6.4890885 3.1772745 -0.48622817 12.7392 5.0883904 -1.780771 0.20226605 4.3772182 5.6754875 9.069191 -16.353804 -4.2571063 9.402698 -7.9216113 -2.3107374 -2.5105174 -3.6916413 -12.245258 3.4941206 -0.7167382 -0.13421176 -1.7988684 9.621723 14.917022 -3.6610584 -11.485479 8.3859215 0.68636537 -4.9109073 10.495681 1.3610091 2.5916698 11.049871 -2.633134 5.218806 -1.7953635 9.055758 -0.5530594 4.229074 -1.1736922 4.1473308 13.065611 3.2204177 -5.6713686 -3.9276848 1.2115834 2.8347008 -7.2495437 -0.8222963 7.9742284 2.6905046 -5.856497 -2.916774 4.366604 7.1569996 2.9367437 11.2319565 2.514689 -3.5975952 5.092301 7.8238792 8.942536 3.1690536 7.152173 2.8466048 2.649482 3.2019677 1.4419138 -1.6354827 4.230663 -4.8396993 1.2358713 -7.83592 5.206238 -4.033696 -2.1719732 4.488406 9.100711 -9.537859 5.935343 -4.5639725 2.8954418 -9.041476 6.0203843 -4.8267736 -3.834929 11.002993 -6.1448326 4.218562 -16.281372 5.956604 -9.925598 -1.0975429 -4.523197 6.256154 6.46352 1.9434917 1.0697384 -5.698103 4.2924566 -1.4626048 8.617666 -4.5751553 -9.63933 -10.116582 -4.3688145 -1.6774039 1.7468376 -3.953929 -0.28708404 5.9972734 -4.651758 0.45400396 -5.147865 13.038618 10.20094 3.0271251 -0.9860406 2.7571104 4.743871 -7.374076 11.800437 -0.62449634 -10.738854 -6.4521155 6.319244 -5.6047173 -5.6124663 -4.7547474 1.2230368 3.8120592 10.90109 -3.6860204 9.34979 -2.7232966 -5.3154383 -1.9353544 -0.8212236 2.2185264 -1.9522997 14.030061 -0.3501448 4.117184 8.25149 -5.547299 -8.930239 9.287708 -3.5163848 4.4649544 7.897067 8.678859 0.7488994 -4.513727 8.43801 8.711584 4.747848 1.3911211 5.168123 -2.136741 3.2414095 0.0845023 1.1317511 2.2421868 1.549484 1.1078215	16-HDoHE is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid bearing an additional 16-hydroxy substituent. It has a role as a metabolite.
439258	-0.7093778 3.0550709 -0.9913752 -2.8976989 0.27083758 -5.7207174 0.647984 2.9387105 -2.1787047 1.3437958 1.8907034 -6.31829 0.6043322 -1.302372 -1.6214435 -2.203805 -1.7467656 -1.2175071 -6.5845256 4.042302 -4.28548 -4.2935 -3.4726264 -5.674194 -1.1813033 3.4323242 0.93000597 2.1435497 -2.9405413 -4.8840346 -1.0324261 -1.5348518 2.1253338 4.983019 2.7478418 3.2021048 -3.2223434 4.297781 1.4421463 5.2636228 -1.5803376 -0.55512774 -0.07123867 0.5495959 -5.9421816 0.72989124 -0.42489383 1.4276949 -2.9319005 3.0730948 3.1587486 0.99130434 0.124021366 2.7216978 3.2771735 -0.49721992 1.1354246 0.23724142 0.436005 -2.4543846 -2.2101445 -5.131212 3.9179835 6.78872 -4.310745 3.4005446 2.0170841 2.3589458 -1.8830178 2.0703664 1.912601 3.0083776 -3.6819303 -0.55958056 -2.888938 -0.45359457 -2.0528028 0.93896127 -1.0754613 3.1315339 -5.0067396 -1.4757046 -0.27750456 3.132975 2.5712762 -3.0123422 -1.0814304 3.0739884 2.2471404 0.15126023 -1.1943579 1.061312 0.037382457 3.3507562 -1.1312169 0.21264012 0.43245852 -2.045874 -2.1607347 1.2268426 2.3627996 2.9224095 -1.5437678 -1.6701238 -1.7183771 -1.6010773 -0.389062 1.6829245 -1.2274781 1.3861327 -1.0088401 -2.1464562 -4.336577 0.04738032 -1.5270656 -1.5019039 1.8541434 1.7534764 2.7703881 4.308855 -0.05313994 1.2775595 -4.3918695 -0.8774006 0.6936157 -2.1920404 5.7413864 4.1622057 -1.9287614 -0.78875434 5.455575 1.1668495 -2.1366599 3.4652512 4.171539 -0.5488812 -1.9702193 1.2356076 7.866627 0.10962629 -0.22614135 1.149326 1.381705 4.189895 7.741193 -5.5028944 -3.0570421 4.8647356 -3.0254543 1.6878605 1.8747768 -0.66467506 -3.7860224 1.5342596 -0.3630316 1.9889886 4.0928974 3.662414 3.1582308 -1.9908985 -4.7862015 0.6976847 -0.8434731 -3.7123196 0.44368273 -4.5571246 7.2427073 3.6870847 -1.9237535 0.29332215 -1.595145 1.6901094 1.8179549 -0.20262827 -0.21999675 -1.365537 9.422529 2.986032 -4.663488 -6.036841 3.135127 -2.5437472 -4.6584635 -0.35589236 4.415801 4.479812 -2.5431156 -2.298252 3.642724 2.0375788 4.530391 4.1196914 1.7181516 -4.0569425 -2.734382 1.6951368 0.34883958 1.8346453 2.0204008 -2.682053 -5.2541785 -1.9728389 0.9292056 1.9393535 -0.13924308 -1.0545673 2.7351723 -0.5099316 3.2756128 1.0598106 0.3884207 1.3274217 0.24659646 -0.37339795 3.0294242 1.3537484 -4.2532187 -0.070760585 4.4183607 0.22639896 -1.8309522 2.8944662 -3.0575588 3.4830227 -8.751141 0.45740402 -3.8514593 0.6573129 -4.185282 3.4339707 0.95260966 4.4451985 -3.8623784 -2.826814 0.7144504 1.2746176 3.2850337 -0.49664083 -0.7031378 -1.6066211 1.3613203 0.11006591 0.20947695 -0.42698285 0.06847584 -3.1627889 -0.10703208 -2.850949 -3.54043 0.46658462 4.794807 1.6481364 -1.6648542 1.8880197 -1.6454779 0.75542414 5.023633 -5.4337955 0.3738656 0.36673808 0.33843333 -4.494014 -1.1896272 -1.0189849 2.7234428 0.50167686 5.9624705 1.0270612 4.8290577 -2.3001816 -2.658341 0.13173315 3.7093298 3.7911057 5.02392 0.714107 -1.0272914 -1.1989514 -0.84260833 -2.856885 -3.628524 -1.8296884 0.35394555 1.0297123 4.645979 -1.1544238 1.0615687 1.1595 3.5299551 -0.13959765 7.5717487 -1.4412383 3.0123048 -2.4046602 -0.3287089 -4.5661426 1.0999328 0.5543772 3.447009 1.7785289	L-cystathionine is a modified amino acid generated by enzymic means from L-homocysteine and L-serine. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a L-cystathionine dizwitterion.
71668339	5.6497984 6.2889547 2.5829701 -6.6300464 -2.6028233 -5.6053705 -5.5082517 3.3204708 -8.929509 7.4320183 11.809952 -5.8206997 5.9800944 -0.06060636 0.7253026 -5.755015 4.8712144 5.149014 -10.459549 2.3787022 -2.3118463 -4.095641 -0.82884145 -10.217261 -5.0726914 5.031186 4.661237 11.802385 -5.3320804 -7.2121606 -1.9834899 -5.772934 -2.7640057 5.0366454 12.023242 6.85615 0.06835884 8.553034 0.65580344 7.0959945 1.1312722 -7.4573956 -0.37207305 -1.3053424 -7.296066 4.30615 -0.6884664 0.5635162 -3.515978 1.6867576 8.249485 4.913275 5.6917086 6.2809167 1.7817231 -4.701705 -1.469153 -0.28670466 1.2136519 -3.6477456 0.7320449 -7.0965543 -1.7576643 10.001957 2.630599 1.6907953 2.2039335 -0.2939222 5.8240933 -8.450114 5.2453847 -0.75387377 -5.9165387 0.6742284 -2.7878244 1.5587173 -4.6795597 6.5964346 3.4619958 3.4716928 -4.388075 -0.93517816 1.2284111 9.371582 2.0534449 -1.052654 -3.4823172 0.43201533 8.586533 -6.038896 2.2644238 4.7403326 6.9251904 -0.81878984 -2.7420483 -0.36556274 -0.09515715 -0.35489604 0.41285133 3.2466552 4.2777586 0.6138508 -5.3466654 -2.0101018 -7.445217 5.3731027 -0.59027064 -0.90765965 4.524378 6.2428017 -4.110613 1.236288 -11.257083 -4.57208 -0.651514 1.2743238 -5.2971234 6.58099 5.75839 9.082873 12.725749 -1.0913786 3.5341053 -0.17557652 7.0125103 -16.27323 8.242657 11.269663 -3.1130922 8.25149 9.425099 -7.0924754 -5.128765 3.219847 6.748432 -3.727901 3.142198 -0.40959877 12.394044 4.099228 -2.1085231 0.9209339 2.2010446 5.311077 8.109985 -15.051001 -3.9896004 8.480069 -5.743994 -1.3136201 -1.8520217 -1.198003 -8.847551 1.4866704 -0.5494407 0.08630255 0.5171601 7.4795237 12.979553 -2.570682 -11.889974 6.6075325 -0.4144848 -5.650913 8.426377 -0.9177162 2.3958874 10.662064 -4.594113 5.167971 0.07559383 8.365443 -0.7359389 4.0460677 -1.3478523 2.0812716 10.990826 3.3598652 -5.727289 -6.122217 3.467971 1.4547225 -5.95449 0.06003636 5.870923 2.2572248 -5.5717254 -0.3336 2.1019156 6.552819 3.1133406 11.4217615 1.1732824 -2.0660827 1.7749622 5.5305285 7.0467234 3.5495331 5.457284 2.0270517 -1.8546605 1.2252116 2.406926 1.0694697 1.3635856 -5.43329 1.9542502 -3.631319 3.661862 -1.5490153 -3.6370673 2.4757104 7.0711813 -8.35374 5.312593 -4.6581793 -1.2968042 -7.326466 5.9155216 -2.6478925 -2.5475647 9.971099 -6.804862 4.0932918 -14.575392 4.9423394 -5.5592127 -0.6858832 -4.6707807 4.534735 3.6915715 2.3115075 -1.5564462 -4.927664 2.3825376 -0.9549071 7.961593 -4.614047 -5.9101095 -5.6191974 -2.2371082 -1.4035407 1.1063087 -3.138602 0.27996117 4.161881 -1.6724563 1.2803872 -4.3400555 9.554447 8.089723 1.5397933 -1.1816466 1.6334713 2.3764985 -4.792289 9.65129 -2.8868759 -7.1238017 -6.59624 4.5207524 -6.3085003 -3.351369 -3.9885368 1.4113039 3.3156328 6.552845 -3.3525968 7.8117485 -2.9263003 -5.1341257 -2.0907888 2.7467768 4.0735593 -2.057734 10.165834 -0.26573005 1.7504995 5.1110187 -4.6777377 -8.097796 6.2309084 -4.245061 0.23023099 6.293424 6.476956 2.1779447 -3.3314848 6.248382 6.8251505 6.9926643 2.843287 3.141292 -0.53018856 2.7659569 -1.7660227 2.4570532 1.9268647 3.0641649 3.1955843	8-oxo-ETE(1-) is an unsaturated fatty acid anion that is the conjugate base of 8-KETE, obtained by deprotonation of the carboxy group. It is an oxo fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of an 8-oxo-ETE.
5282317	4.4284315 12.990475 1.7719088 -11.795109 -8.492144 -24.99422 -8.065519 4.43403 -0.29549235 10.995588 10.869109 -20.883104 -4.2269387 4.2769456 -0.5271174 -9.287535 3.135697 -2.3669515 -34.340214 9.378754 -15.734585 -19.128088 -16.65451 -23.960037 -16.835756 11.80992 4.193275 26.966518 -5.729828 -14.074441 5.862601 -12.507372 1.2429981 17.404036 27.850128 5.590388 -10.114957 23.778015 -4.8455486 13.498118 -16.33128 -3.2468073 -2.7548904 -3.816229 -13.9691725 -3.7599049 0.62544286 5.2235117 -5.8175106 25.850163 21.338438 -3.1841109 14.228684 12.181694 19.239502 -2.8445697 3.059758 6.3749523 -4.646417 -6.5466366 2.2445302 -23.091661 0.23422623 25.911694 -1.8521684 -0.9124764 12.422844 6.9514947 7.739345 -11.646488 0.99953675 8.923656 -19.966812 4.6276865 -2.0049775 -8.32635 -22.136576 19.393679 3.896172 8.085147 -17.778486 -11.30409 -7.2249317 12.186619 8.062389 -8.726051 8.718756 5.4888897 26.014326 -10.601085 -1.0341908 3.6354535 4.917257 3.5378087 -7.845834 2.2956939 10.154848 0.4792783 2.8501692 0.41117722 17.176037 -3.7711759 -21.074413 -6.0991893 0.39789766 7.188492 -2.4554765 -0.69203997 4.1291857 16.382647 -9.487706 4.8396916 -13.534327 -2.552204 19.819492 -10.119477 -6.4486656 9.234569 17.763258 20.51547 21.180073 5.918958 -17.22788 -3.772455 8.892595 -39.774666 28.798262 25.2633 -10.333259 13.228552 16.15497 -5.6397815 -21.165308 18.361813 28.688587 2.0842857 12.076031 4.252968 36.50142 12.634698 -12.532644 -0.59278935 -0.41382074 15.590515 29.395834 -31.850332 -9.743734 25.960152 -18.309328 1.2429721 5.063815 2.5454412 -24.502949 7.236175 -1.0764674 5.6986923 26.170532 21.467255 34.196247 -10.516637 -33.477448 4.537444 -11.430283 -17.402578 11.818725 -5.994463 33.48748 22.261658 -17.252762 6.180583 7.505781 24.169344 5.4570065 1.6996603 -9.822901 -3.2663388 27.065804 24.046415 -18.010391 -17.924877 -4.1675825 2.3112414 -21.7159 1.553964 12.405288 1.6219378 -1.5636071 -1.1655924 9.698173 11.6092415 12.544067 21.970055 2.4823952 2.796506 -1.6357684 7.121855 11.42997 9.797974 8.689237 3.941957 -9.668751 1.5850408 10.029878 24.407879 5.614525 -10.785967 4.891734 -0.0648334 0.60765934 9.128491 0.18330452 -7.7396708 -0.8065531 -14.787051 0.24520487 8.453511 -7.750297 -4.583067 12.938759 -6.192153 -0.2553657 1.4881997 -12.88813 15.9230995 -28.754435 -5.192829 -11.894963 5.747379 -8.844086 10.618429 5.2066865 7.3927946 -7.2642994 -3.9654474 7.2708173 1.3202765 21.174164 -0.32202515 -18.622545 -7.1809993 -3.6337976 -3.563863 -2.8095598 -3.123023 13.879779 1.672227 3.0705287 -5.107831 -11.900099 1.6611068 17.725164 4.0874333 -6.3583117 10.455581 4.3343496 5.1842155 10.832405 -22.136639 -11.8459015 -2.5831587 -4.0021014 -16.666653 0.9173894 -3.0432377 4.4890327 1.3551772 6.456416 -2.4092534 17.670643 -5.665777 -6.1087513 -6.120007 7.3399982 5.486958 21.847277 22.27413 0.27254543 -10.075139 4.909898 0.8779958 -13.066555 -0.35838157 -5.6951866 0.71470904 20.17242 -7.9090285 -8.77626 -5.8559833 21.093933 7.9880548 21.541441 -3.7023187 28.808409 -8.284872 4.161416 -30.428 1.0888965 -5.077714 13.427101 12.375937	Mupirocin calcium hydrate is a hydrate that is the dihydrate form of mupirocin calcium. It is an antibacterial drug used for the treatment of skin infections such as impetigo caused by Staphylococcus aureus and meticillin-resistant Staphylococcus aureus (MRSA). It has a role as an antibacterial drug, a protein synthesis inhibitor and an antiinfective agent. It contains a mupirocin calcium (anhydrous).
91758	3.1877897 4.9272914 -2.047944 -1.316053 -2.4036 -0.20282352 -1.2266128 0.27098835 -3.2242186 2.245713 4.604599 -4.2855496 2.2325292 3.52324 -0.58165705 -2.3215065 1.643878 0.011477515 -4.443076 4.0564375 -3.702162 -0.94150174 -3.0170286 -2.9886193 -4.4334736 0.11674407 -1.3955758 4.5971217 -2.0648572 -4.52697 -0.6512873 -0.8703332 -1.4176666 5.887948 5.460361 0.7756514 -1.0440027 1.6310191 0.44777828 -0.018516451 -1.3658024 0.19053474 1.1404926 -0.94899476 -3.9246538 -0.17086905 3.46372 -2.4815695 -0.6895993 -0.80662173 4.7604766 -0.10731077 0.9912414 2.5424232 0.5755672 0.031370483 0.90962064 -2.2222533 -2.9893806 -2.6126328 0.051362753 -3.6199732 1.1335009 7.9919376 -1.7931552 1.9146407 1.0173566 0.81243974 0.20125969 0.2858972 -1.9465444 2.7804039 -3.6498442 -1.6894706 -0.08406407 -0.38537067 -2.9651542 4.250855 2.0691707 3.0018845 -1.7781793 -0.7694811 0.5340763 4.7146664 0.6637655 -1.6218138 1.8279339 -0.3107223 7.8803782 -3.6563072 -1.8998052 -0.757692 -0.22344315 0.63331187 -3.0184822 4.1162806 1.8223503 -0.6720001 0.65562886 1.2163318 1.640428 -1.8200432 -2.358886 0.07296829 -0.30750385 -0.38239843 0.49890882 -1.9094512 -2.4214697 6.107994 -2.0078988 -2.3205547 -4.1644287 -0.8069985 1.1745093 0.9835018 -0.4796975 0.6789858 2.8132398 2.5431166 1.6605583 -1.0677887 -3.824608 1.0733926 3.0376608 -5.6618633 6.69398 4.5018816 1.7963483 3.8106382 4.998804 -1.6318805 -6.293752 4.334731 4.4479356 -0.5419352 3.011444 1.4764448 3.5092435 2.3168344 -1.0153961 1.4328408 -1.2480599 1.9089597 5.0688043 -3.1525335 -2.8780153 6.0525055 -2.2319036 1.6338829 0.62546486 -0.2671914 -4.9666853 0.86269075 -1.299113 -0.81696963 1.440331 4.116256 3.2433805 -4.085226 -2.8504856 -0.082799636 -6.6478357 -1.1004176 -0.042229205 -3.891408 6.820801 4.075644 -3.9510322 -0.16310614 -0.49755147 3.417861 2.07885 1.0605569 -0.88411736 -1.8183324 4.4853554 3.5746336 -1.5579797 -2.1200454 1.1374866 1.5412532 -2.0079591 0.12998822 3.0005658 0.68390304 -1.3245656 1.8334816 0.45868757 1.5779619 3.7830405 3.9854841 2.3241873 -2.671984 0.92870927 -0.16305818 2.0488868 0.030105494 -0.042494986 0.43731284 0.8279543 -1.9879147 2.4435072 3.3794148 1.0883361 2.058878 1.0367526 -2.258637 1.1207696 3.002046 1.05483 -0.011773415 1.8710076 1.1495857 2.6977053 2.9535098 -1.3750253 0.26689368 1.0373484 1.7845893 1.2531959 -3.3904867 -1.2362965 -0.79149806 -6.4428334 -1.0493246 -1.3179033 -1.7724748 -1.9580487 0.044122696 2.0665574 2.726003 0.5285601 -2.1612298 1.9862254 1.3538238 1.465939 0.14729752 0.35500664 -0.8522161 -0.023370937 -2.6133676 0.42724827 -0.52493227 -1.5122694 -1.1705819 2.0688438 -0.57980204 -3.065513 -0.1925945 3.4564104 1.2959287 2.8334978 -0.35996437 -0.20769458 1.5300018 1.8492379 -1.7288684 -1.004421 -3.0017922 -0.42496496 0.11237794 -5.488891 0.016028643 1.4651867 -1.1523111 1.1319972 -0.6028291 4.1832485 1.017958 -0.18497808 -0.7659413 1.7004081 0.2509784 4.4072514 -1.7678993 0.53834945 -0.9445095 -0.05150792 -3.0864303 -1.8550268 -1.9033885 -3.5986836 3.4507751 3.6011891 -0.6991477 0.32129943 -0.13724838 0.8321928 0.44483215 3.639945 -0.52437896 3.9423108 -3.2329462 1.7408664 -4.1479335 -1.5884725 1.4880435 -1.0993916 1.6599635	Fosthiazate is a phosphonic ester, an organic phosphonate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.
6971029	0.0037524705 3.5181463 0.26220375 -3.4404745 0.38666153 -7.3193684 -3.6203148 3.150418 -2.6925228 2.363383 4.0029845 -5.2774973 -0.13062829 -0.25342292 -0.1016178 -2.426256 -1.1418822 0.7505595 -5.6571555 1.8036467 -5.2580957 -3.9568667 -1.9995784 -5.38405 0.8708614 0.9663534 0.6198817 3.348561 -0.97385347 -4.740126 -1.3682419 -4.7000036 0.7999191 2.6154537 1.3149031 3.0419595 0.6359246 2.813647 1.0998634 4.1061606 -3.5501323 -1.0175631 0.83243966 -1.1311754 -3.9801245 0.6944481 2.9213572 -0.44793227 -2.5722766 2.8308697 6.2348847 0.6239711 2.3288584 2.2252655 -0.56005 -1.629704 0.25348777 -3.58762 -3.1882482 -0.3292641 0.5092448 -0.92204845 0.8423207 0.779819 -2.932148 2.5792596 1.1339972 1.1702064 -0.41960144 2.1284444 0.85175943 2.6714232 -3.1328707 -0.44460762 -2.8097749 -0.36328825 -3.442975 1.5100914 2.3518636 5.94309 -0.8068075 -3.95541 -0.33393192 1.8621881 0.26135686 -3.011796 0.96348274 1.4818658 1.7743398 1.5833933 -1.0454763 -1.7344335 -0.9737381 1.5862997 -2.2923682 1.5797062 0.70619273 -1.1704443 -4.895982 -1.2291247 -0.39528117 -0.7200395 -3.4016576 -2.419108 0.5916768 -1.1787454 0.64806765 -3.072337 0.81956893 0.6831286 -1.7778822 -3.4566917 -3.7729113 0.2646074 5.385362 -1.2288544 3.6210322 1.0260633 2.3745728 3.157312 2.6119144 -2.1614761 -4.5394998 -1.5122583 2.6303189 -3.506768 4.9809012 5.5847006 0.46640527 -0.315495 5.452189 0.45779964 -4.730961 2.617084 2.9976463 1.2008164 -1.3365991 -2.9717746 3.703008 1.3915844 -0.36571965 -1.3549548 0.46390423 4.102465 7.2279043 -3.894002 0.61156636 2.7817805 -2.6784585 1.1801406 4.342382 -0.9988922 -7.373446 -0.9233742 -0.1446207 0.53792006 4.416059 0.577171 1.386668 -3.0884783 -2.8474095 0.11889569 -1.3903334 -3.492756 2.8596087 -5.210204 6.8333473 2.5457969 -3.8198912 -0.1295985 -0.8169235 0.5952747 4.0970817 -0.62947214 2.8458457 -1.6723408 4.6957664 1.097621 -2.6401522 -4.4980145 6.576502 -0.53559875 -3.7238264 -1.5053847 2.816067 0.00074552 -5.3759046 1.6789712 1.2808557 2.470689 6.0599923 2.8452222 -0.44518173 -1.8422755 -6.2759266 -0.060169473 1.1836945 1.0318594 0.23558769 -1.0523466 -3.6429536 -4.522341 0.8635676 2.496305 0.4053054 0.11402382 2.8949466 -1.0666345 4.8602476 3.3051808 -1.294034 3.1507573 0.53683096 1.765265 2.8875508 0.5827092 -3.3932168 0.6244702 0.6597198 -1.7912819 1.5162477 -1.5343887 -4.0261173 -0.23855221 -7.1553564 0.16818473 1.5720015 -1.5733768 -1.7337959 0.41115752 1.0751671 6.950554 -2.0064826 -1.2993789 1.3528457 0.28350437 1.6453187 -1.0716838 1.386304 0.31824163 1.8351295 -1.3638343 -2.1669211 0.15068492 0.15951401 -3.7664802 0.44857147 1.5968826 -3.9066224 2.4737892 3.5567594 3.8413005 1.1028341 0.9323691 -2.8603964 1.064999 3.120809 -5.4914684 2.5640695 -3.3885455 0.74735063 -3.1119885 -0.68626535 0.6199111 -0.8919204 0.44572937 0.5649106 1.7885306 3.4622936 1.8099594 0.32026726 0.5857739 2.9777744 5.5060396 6.4416547 -2.8496292 2.595898 1.0313853 -2.3067517 -1.6410017 -3.2832098 -3.369216 -3.1461046 1.9554613 3.2208583 -1.3335832 2.7549233 0.013565116 1.956449 -2.3492804 5.7985673 1.2961442 2.7906926 -3.183539 0.4415952 -4.196646 0.58377206 0.42154276 1.645402 2.7697828	L-kynurenine zwitterion is zwitterionic form of L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-kynurenine.
25201943	-0.16191392 1.7913278 4.1355944 -4.9441614 3.3611488 -2.403662 -2.7413194 4.8691134 -3.5876608 5.1912293 6.4816017 -3.992581 2.7288098 -3.5692532 1.5926697 -3.104987 -2.371284 1.8561586 -4.3324165 0.6357267 -5.921051 -4.41106 -6.7953663 -9.737081 -1.7911224 7.53605 2.6681185 5.8110175 -4.1102586 -3.157642 0.66699547 -6.266529 0.086890884 2.4542494 2.9379473 3.173965 -0.43834785 7.459605 -0.5891354 4.0836363 -3.4222064 -8.656196 -1.1825056 -0.24547632 -3.249059 0.5929308 1.5508488 1.5090501 -2.532883 6.0420284 5.4818873 0.3693154 5.34945 3.4931118 4.6757617 -4.348802 1.8778449 2.4003992 -0.71555215 -0.8764272 -0.10333884 -2.8141847 2.5101402 4.1312284 3.617923 1.2456026 -0.6653905 -3.065932 2.2113433 0.6264526 0.88869876 0.0013694912 -3.6205323 2.6728926 -2.2076666 -1.132301 -1.2647032 1.4253095 2.2206204 3.0021322 -5.032547 -2.0426245 -0.18551008 3.5575175 1.0199556 -4.2038803 1.8627486 1.5950118 7.272715 2.312052 1.7590339 2.8296494 2.78105 0.5789927 -0.6391927 -0.17157967 1.2904115 -0.7319274 1.5683296 2.28689 3.9679105 3.2623281 -4.7841973 -1.8683791 -2.7943687 1.3526443 0.5662563 -0.501068 4.009864 5.188755 -3.8870609 -0.32473272 -4.5546646 2.3098323 4.450139 -1.6248217 0.6162953 0.019117087 2.0991156 5.297776 7.4640565 1.3101845 -4.2882385 -1.2165422 2.3379338 -9.898225 5.7779374 4.176503 0.96325976 4.598852 6.799746 -2.2350814 -2.6250691 4.926096 2.980472 -0.067332745 1.5411605 -0.20547986 10.793938 0.2561847 -4.1812453 0.46522278 2.9526165 5.2852054 4.820104 -10.013941 -0.6496091 6.4249735 -5.774551 2.1865535 1.4520833 1.6458069 -4.32175 0.08675118 -0.8761252 1.6615217 7.6181674 4.1633716 7.371153 0.88289714 -6.460795 1.1520485 -3.4685655 -5.6352005 6.6974697 -0.25238007 1.8613518 5.5316367 -5.9192133 3.0985744 2.0746672 4.6135406 -0.53663415 -0.6153285 -0.23381953 -1.893934 6.9742517 4.658321 -9.527662 -11.024002 2.9739738 0.52518946 -1.9076984 0.39851034 3.266139 1.532818 -0.52457166 0.60709023 3.7034316 4.5936155 1.3745247 8.950733 -2.6417832 2.3306131 -3.3575196 1.897691 -0.4101157 2.6458752 4.5755606 0.86915064 -5.061877 -2.8100836 4.6136765 4.969247 -2.8617985 -5.359397 -0.3355937 3.3626022 0.2774357 2.955169 -4.1718774 0.73805696 2.8393154 -6.4974985 -0.58919704 -1.42955 -5.6454716 -1.1141646 4.725549 -1.7208655 1.9963361 4.1200676 -4.255507 4.0190363 -7.8589706 0.2559114 -1.2212694 2.2455342 -2.9838448 4.8833222 -4.1783576 1.1216507 -3.1520157 -1.5316229 3.2494931 -1.2364904 5.582495 0.13924359 -0.48602587 4.284343 2.627277 1.3366714 1.9701176 -1.8620492 3.1096005 -0.09780386 -0.02786194 -0.4563466 -4.1154633 6.2535963 4.223904 1.9685434 3.1907308 3.0325284 -2.139639 -4.294226 3.1550395 -8.564749 -0.79323304 -1.2285622 3.1620178 -2.595622 -0.6554061 -4.433913 2.0308483 0.7522539 1.288761 0.20342046 7.2493653 -0.31983232 -1.2744486 -1.6713189 1.1891133 3.1503105 4.2099776 -0.36415863 -0.73081774 -1.495993 1.4513065 0.29928195 -2.4368227 -2.6397662 -5.074794 -1.9539764 10.201983 -0.5634266 0.11569302 1.6244988 4.9899225 2.4095366 7.0228214 0.5247217 3.1590164 -3.3284032 1.3900473 -5.600374 1.6224825 -0.8981229 5.0935984 0.7213542	N(1)-acetylsperminium(3+) is trication of N(1)-acetylspermine arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermine.
6584	-0.5253794 0.35335895 -0.27127576 -0.9204087 -1.550507 -1.9264746 -0.78188443 -1.2694163 0.31118697 0.5400169 1.4653287 -0.6002946 0.37506187 1.1672261 0.16546357 -0.4126559 0.95088935 -0.7287898 -2.0821896 0.92943597 0.7702122 -0.9580121 0.035552025 -0.62813896 -0.8690171 -1.7881596 -0.04592225 1.6845216 0.20391288 -1.0354252 0.45977923 -0.75402904 -0.36472732 1.3457282 0.932792 0.901316 -0.8207147 1.144515 1.3203466 0.046593465 0.40577754 1.9899572 -0.13531733 -1.3490961 0.0010975599 -1.1200804 -0.053414714 -0.02129966 0.7367132 1.525878 1.3368206 -0.84149367 0.48703682 1.2059941 0.62687725 0.15478319 0.24194 -0.85201025 -0.7120547 -0.99742866 -0.3282954 -0.43311015 0.06891045 1.6983521 -1.2010674 0.22339019 1.0025759 -0.17030665 0.85479635 0.46636277 0.17929807 1.1674532 -1.3790758 0.2745434 -0.32231504 -0.6674253 -2.3673375 1.1898279 0.41644645 1.2295913 -1.4080427 -0.98719597 -0.9037116 1.263892 1.2016793 -0.82413733 -0.46838826 -0.75438154 1.6210049 -0.17152913 -0.87659043 0.57123554 0.39909622 1.2803084 -0.09952323 0.48582193 1.2599597 0.26966733 0.70424485 -1.1336375 0.6722386 -1.2668861 -0.9671813 -0.9412919 -0.4676835 0.67173636 -0.4069543 -2.1426115 -0.0032654963 1.3610948 -0.52214056 -0.8345824 -1.6795828 -0.21220358 1.0559382 -0.22323145 0.45634198 1.0067445 0.16386656 0.2151882 0.39247668 0.14387757 0.61028296 -0.21540977 0.48534137 -2.2353785 1.6429334 0.7885525 0.12297842 1.4708959 0.8782367 0.2609515 -2.2905617 1.929195 1.0674312 0.5079913 0.119960055 1.2109699 2.8021948 1.8503165 -1.1032693 -0.4961683 -1.6517304 0.029159993 1.7442435 -2.778613 -0.7417622 1.0382105 -0.9317233 0.39540324 -0.36200276 0.29340357 -2.03081 1.2588558 0.64303064 0.20411006 0.6739347 0.8353684 2.1370678 -1.2671883 -2.5536666 0.16125019 -0.14710402 -1.3097985 0.34935582 -0.81158507 2.2197385 2.1263008 -2.671709 0.7422537 1.5144695 2.274723 0.31006634 1.5346771 -0.13565437 -0.67196226 1.8441169 2.4586353 -0.7496535 -1.2497933 0.54897684 0.01712504 -1.1635814 0.4677996 0.13633397 -0.38456908 -2.0121617 1.0797065 0.10046978 0.45180556 0.6086302 0.81490153 1.1744702 -0.7480985 0.50499266 -0.3274001 2.117566 0.03827691 0.43444014 0.49699265 -0.77538794 0.4307412 0.32088965 1.6605383 -0.30916628 0.13060129 0.8188909 1.0950558 0.75157446 1.2005937 -0.40466577 -0.4394054 -0.40198493 -1.2261282 0.44268867 0.7978235 -0.76675767 0.18211505 0.900602 0.91679627 0.32201624 0.80727065 -0.8216209 1.0392168 -1.0385824 0.38056207 0.31685346 1.2188255 -0.6061079 0.25655103 1.017239 1.3399944 -0.96499205 -0.8670518 0.47273523 1.0215539 -0.037109457 -0.3445762 -1.2578278 -0.64875674 0.18673731 1.4284964 0.01566948 -0.17479658 -0.6609164 -0.66620207 0.5185218 0.39176017 -0.75020385 -0.41609913 0.2256271 -0.029526405 -0.22939181 -0.44444147 0.29337898 0.25790095 -0.39810395 -0.18661156 0.21329524 -0.116709776 -0.27055997 -0.87192494 -0.47629356 0.008188143 -0.38396987 0.48168075 -0.5755771 0.47378182 0.49875906 -0.48676255 -0.34870887 -1.1247325 0.9330922 1.7736343 0.4384616 -0.49987683 -0.16068973 -0.14155746 0.47393066 0.19894585 -2.5992641 0.47384956 -1.0227473 0.5453234 0.854015 -0.45012626 1.2453635 -0.30367142 0.93220365 -0.20032588 2.1117244 0.13100608 1.8740046 -1.2910789 -0.15181762 -2.300782 -0.55136603 -0.29154596 0.46678305 1.7043732	Methyl acetate is an acetate ester resulting from the formal condensation of acetic acid with methanol. A low-boiling (57 ℃) colourless, flammable liquid, it is used as a solvent for many resins and oils. It has a role as a polar aprotic solvent, a fragrance and an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor. It is an acetate ester, a methyl ester and a volatile organic compound.
1483	-3.362919 -2.5469975 -2.0997064 -1.1958568 -0.36310187 -2.8098288 -0.571405 3.6597679 -0.5180754 0.7580768 -0.30310923 -3.7003818 -0.40649328 5.8885875 3.5240467 1.5506712 3.1897724 -0.83832824 -8.112756 0.8342695 -4.62192 -1.1128788 0.7394087 -3.8771172 0.8170056 -0.19575748 -2.9384804 5.159857 0.7350362 0.47184452 -0.5346636 -0.8798393 3.568865 1.5085721 0.85830456 0.67526704 -1.0587112 0.9358246 0.8373699 -2.3870277 -0.24701601 -3.0286055 -4.0307465 -4.9166574 0.8832041 -0.8411428 4.3027062 -1.4893359 1.1889136 3.940444 2.495518 -1.7751665 2.9219193 5.3069596 -0.7511577 0.24665609 -4.036016 -1.9732476 -1.7117068 -1.4216225 -2.3368049 1.2576836 -0.04534078 -2.3698187 0.6542653 0.17015392 1.0322024 -2.186718 -1.333163 4.635209 2.1837137 -0.15953355 -0.41720977 0.947788 -2.0371163 -2.0378585 -0.51471174 1.5876074 8.076272 0.9874707 0.8470924 -2.2693043 -1.7500106 -0.7342706 0.21188672 -2.3104708 0.7667554 -0.37632117 4.526135 -0.8949964 1.1927748 -3.5874467 -0.7929887 -2.6284244 0.2534193 2.4338229 -0.5392533 -1.1892352 -0.15156855 0.9326197 1.0012664 -1.8470322 -4.403438 -2.6217961 1.6843803 0.8854995 0.2722325 -0.2239451 1.4136709 0.6175868 -3.5346951 -1.2170931 -1.3954874 0.02622886 3.7183936 -1.1271478 0.5547682 -0.9572379 4.3568907 3.3523624 2.0366247 -1.6121998 -4.580669 -1.6444982 3.3428352 -3.4778094 2.4232948 2.0772727 -2.6246707 3.162147 1.5133238 -3.3456986 -6.2607636 0.09003499 5.2044187 4.139247 0.8780492 -4.010749 3.2471585 3.4824657 -3.7842307 -1.1261266 -0.50759673 3.1956859 4.5968194 -1.9115038 -1.1679074 2.5471044 -4.930966 0.036003575 2.4466763 -2.9258444 -9.709434 -0.090923816 -0.16220969 0.27234948 4.038882 -0.61883897 -2.5857484 -0.45437366 1.0494747 -1.0615684 -2.4292436 -0.90155363 2.2874289 -2.2156994 2.8008833 1.3818823 0.2896561 -1.7047045 0.6732727 1.0035079 5.2461567 -5.090043 4.2876625 -2.4805884 0.86958545 -0.5243585 -2.2707024 2.254039 2.4957452 -0.059159737 -0.9345064 -2.539139 3.6854174 -1.9582291 -3.3063993 1.7097638 -0.39799553 0.829295 3.4363241 -1.556978 0.20823479 0.8503678 -5.8550844 0.024718665 1.1906604 -2.5543716 -0.8139605 -0.8670029 1.9475985 -4.9028335 5.3200507 0.3631178 0.30968732 -1.5509888 -2.7786965 -1.7012974 0.64775467 1.4511166 -5.403102 5.649784 -0.09910326 1.6670111 4.4921074 -1.031631 -0.34791481 1.4201167 0.10287325 -0.78034085 3.3471377 -5.3177037 -1.6029075 1.3187848 -2.5851514 -0.6258196 3.4272842 -4.079981 3.0876877 -4.617976 3.3109205 2.608088 2.2188673 1.824895 -1.1370817 -1.0502894 -1.0436819 0.7069496 1.1534646 0.56075644 2.6385975 -5.8254595 -1.3944117 1.9129869 1.5452595 0.07337466 2.491356 0.58292794 -1.5839524 2.4695628 1.0038152 3.2402818 5.263031 1.3630643 -2.4282234 0.5417526 1.2873117 -7.0293736 3.2299035 -2.0905738 -0.63521504 -0.36651534 -1.0086486 -0.14258668 -6.1983976 0.3877644 -1.1056056 1.2890074 1.3569568 1.6245767 3.2822704 -3.5299473 1.0461768 9.441727 7.3198733 -2.890037 2.3201983 2.9969177 -1.8754007 -2.4089785 -5.628779 -5.732995 -7.23254 -0.28013206 2.4770768 -4.5381284 1.005368 -3.031128 2.3800879 -0.20140588 0.15772676 0.59423184 5.2016683 -4.568594 2.2317677 -2.6992595 2.334132 1.334946 3.36176 -0.28672644	2,4,6-tribromophenol is a bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. It is commonly used as a fungicide and in the preparation of flame retardants. It has a role as an environmental contaminant, a fungicide and a marine metabolite.
15558376	5.6556706 7.6240563 -1.9915078 -2.1118257 -5.165653 -7.890291 -6.9615607 -0.3681952 3.9548643 9.438067 8.148318 -6.658939 -3.2424536 13.617953 3.2013192 2.898513 14.071852 -2.0687737 -12.478177 7.6650944 -5.218864 -12.851032 -12.467562 0.80064505 -10.37087 0.5510404 0.45088977 15.527063 0.81917596 -6.08144 1.8786607 0.4725734 -0.6968134 6.706151 13.195103 1.1236005 -1.1483557 7.1121316 -6.050026 -0.08667075 -8.820888 2.813405 14.210318 0.22730242 0.19128704 -1.8208594 3.4759693 -2.8436017 -5.183166 5.0940557 8.261194 -6.587639 5.742927 -2.0381403 2.2109408 8.586867 -2.6391752 8.288814 -2.61301 -0.5729536 8.749726 -6.9970703 -4.7041793 13.358125 -4.349144 -2.931424 3.2629848 5.6769 1.9600072 -5.356965 -5.0085454 1.4942474 -5.435855 1.0638733 5.7076674 -5.084152 -3.0760968 13.550599 5.189405 5.942754 -4.559633 -4.2840548 1.3392928 9.581104 1.7152033 -9.6939125 6.200086 -5.726351 13.981276 -5.518879 4.5015736 -1.1757274 -4.077227 1.2274287 -6.3909693 5.7618046 -0.70143676 0.3605181 -6.11628 -3.8950646 2.0011692 -9.447986 -11.845667 -1.0117055 10.551842 5.2698836 -7.235346 -8.201801 -5.4242325 8.437731 -10.790798 3.175518 7.9584894 -0.4791786 11.747528 -7.216374 -2.7174063 -0.44844764 7.364578 7.533662 2.790093 3.5933433 -7.027151 -2.6406772 9.344878 -13.041193 10.201605 5.5177274 -6.5980153 8.2175865 2.0855005 4.334344 -11.925184 3.0413764 12.585758 3.7510183 8.170257 1.2669955 9.0769415 9.188955 -3.8652382 0.79667497 1.4051313 4.77836 1.0820532 -3.4598846 -7.918454 6.848928 -5.1257873 -1.2963464 -1.8826982 -0.3247264 -8.250348 1.6696519 5.018634 -0.62897056 8.7441635 3.672834 6.309243 -3.8015695 -7.8816032 2.1966462 -7.5339756 -2.8501236 -11.080699 -3.1471312 12.907134 2.09296 -8.06959 -5.8898516 -0.6482421 4.180931 3.5469253 -0.93819606 -3.3146474 -1.9788687 1.2083709 8.4205675 -1.8033373 5.5584483 -5.1483636 5.1181965 -11.302897 -0.7043731 4.639891 -0.60711956 -2.6151686 -0.631475 2.7367008 0.9277085 9.4982195 5.925017 6.0959997 -5.641675 2.7064989 4.5710955 9.6529665 -0.5787536 2.259213 4.954329 3.7662208 0.6738578 5.3181 8.459292 7.84226 6.552532 4.448685 -1.5801806 3.4508243 8.224485 2.6428838 -0.56482345 -5.554666 -7.8395767 2.900155 2.0913785 1.8491278 -5.056376 -3.4185731 0.9428993 4.9261518 -7.1589637 -3.2934496 -0.1335783 1.9888158 -9.601798 -3.081923 0.33379132 1.6367861 3.975703 -0.91073227 -1.8994411 7.214436 0.011100039 1.2934778 4.110671 1.7509977 0.81567883 -2.1843843 -10.207112 -7.487878 -3.5362854 -7.021992 3.9289365 -4.4668407 -3.321891 -1.4857216 6.0120387 -3.9528124 -6.441995 4.6526475 1.1234967 -2.2464669 4.808888 0.16467555 7.2284484 5.083894 -4.1842 0.90646386 1.7819362 -7.765809 -0.49280304 -4.2927413 1.0330416 -6.642997 -6.2069507 2.6326928 -2.2877216 5.51534 -0.22724725 -0.4940567 -0.8352555 -5.547288 7.3982506 9.875162 -0.9247621 -2.112875 -0.65903676 -2.8976545 -6.8359647 -11.929165 -5.111962 -0.68534327 3.1127887 0.80900574 -10.478551 -12.828663 -1.318952 10.1179905 4.1700296 1.2162837 -3.6332943 15.604461 2.7352264 -3.5220761 -12.130577 2.7601092 -4.548467 2.7019253 7.5307293	Adonitoxigenin is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 16beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a hydride of a 5beta-cardanolide.
90659845	3.4111142 3.1921475 2.6684256 -11.728537 3.5174627 -5.5913377 -2.997605 8.788134 -8.601484 4.806096 6.520364 -14.306952 1.029437 -4.3167934 -3.2569919 -6.2035418 -4.9015293 7.8720546 -11.5246725 -2.0139196 -8.867117 -4.499781 -0.22766954 -20.679262 -3.569139 12.724455 0.33220804 13.093043 -8.900237 -6.2473774 2.590625 -7.2251472 -2.0405617 7.800668 10.440461 8.210299 -9.833742 21.269802 -4.8160458 10.40133 -3.2403262 -15.583849 -1.0125432 -2.4265153 -14.667501 -1.1904079 -4.77208 5.536773 0.06746997 10.994417 9.111117 5.1830845 7.847097 7.9097996 6.1178966 -12.189991 2.6766765 -1.9245608 1.8585671 -4.6188326 -4.3886433 -16.895374 1.6562989 19.342945 10.745718 0.39323217 -2.0994127 -1.5027299 3.1970084 -3.6982334 -1.9913877 -4.3186183 -5.727268 9.526013 -2.9471316 0.31024632 0.3451944 9.767193 1.42273 1.3057098 -10.579249 -1.3016691 0.68711543 9.989728 3.6084678 -0.41490424 6.3378873 3.5154512 19.077599 -8.44459 4.014166 10.476792 8.6056795 -3.4988475 1.7839481 -1.6277463 0.7211259 0.8233881 7.3802943 13.512911 7.793601 8.272746 -7.293886 -0.1528311 -13.2760315 8.814307 3.313993 4.79655 5.9425383 13.615932 -6.963637 9.744465 -11.631154 -2.5565155 2.5067186 -2.4484224 -1.4816896 5.915908 8.802752 15.831078 17.603905 7.4679523 -12.286228 0.4592287 4.756987 -21.03699 9.5775585 15.178931 2.322445 7.226349 18.16112 -12.369737 -5.6598887 5.8468437 8.7269945 -4.187517 8.04013 5.0183516 19.450642 -3.1717453 -12.275319 2.8689783 0.5614593 6.7958727 15.500957 -22.127348 -8.756755 16.210052 -12.010159 2.4673727 5.0446963 -1.1927793 -9.204028 5.397063 -8.588815 5.450036 8.4295845 15.605993 21.175316 0.52207667 -12.742046 2.8000095 -9.207051 -11.9123955 10.93264 3.7576134 7.995797 14.831287 -5.673623 10.714338 5.654083 13.176185 -3.4196105 0.98813367 -4.885172 -2.453129 19.445456 7.5462728 -20.69372 -21.6336 1.5629469 2.3369017 -6.2979584 1.8338819 10.896019 7.198796 -2.4027362 1.3190297 8.576192 14.676934 3.083237 19.038633 -6.614156 -0.48387706 -0.9020456 2.3808374 -0.22333562 10.602438 8.647774 3.1961024 -10.219912 -1.5815427 5.9745474 6.093937 2.7182567 -13.761203 1.3455968 -0.033982307 -0.21646777 0.26805806 -6.350714 -2.1045284 7.662095 -14.397793 -0.7619498 -2.1829295 -11.060465 -1.356577 12.512134 -6.371186 -5.723938 7.251568 -7.7694225 6.5354414 -27.76329 3.101902 -7.9216847 0.27277908 -9.758435 12.753294 -1.1640089 2.3490665 -8.710659 -5.987726 1.3365993 0.3674076 16.73457 1.440196 -5.2567916 3.099414 -2.9296932 -5.603399 6.0540843 -4.1417165 5.269487 7.3665075 4.2157073 -5.2015142 -6.5775747 10.745603 8.20832 -2.5364153 -1.3325038 3.7017434 1.7102351 -5.087235 7.4040174 -11.747233 -11.32226 -5.900251 1.0138013 -7.930238 -0.75778365 -6.0126705 9.412996 -0.31804577 1.8219688 -10.787832 11.637266 -3.7825143 -8.376835 -7.4235954 1.0699236 2.7610164 1.0604739 16.178146 -5.9100447 -6.3269415 11.7453985 -7.617986 -8.648553 -2.520601 -5.0710006 -4.0374026 13.218198 5.587491 1.5483346 0.14775428 9.499128 9.426743 11.657377 4.693006 7.7151575 0.07519689 4.529228 -11.796018 9.465211 -0.95272124 6.065524 8.379502	30-methyldotriacontan-1-ol is an ultra-long-chain primary fatty alcohol that is dotriacontan-1-ol substituted by a methyl group at position 30. It derives from a dotriacontan-1-ol.
49852412	-0.53444654 2.409125 -1.4506688 -3.8565385 1.6818221 -4.710217 -1.2367339 3.9489348 -2.8103497 1.9280927 2.0027142 -6.2713013 0.360248 -3.0143616 -1.9810271 -3.708182 -0.9107547 -0.5051116 -6.526211 2.2652602 -3.9965143 -4.016784 -2.7968483 -5.833111 -1.0980767 4.000159 1.9071164 2.4466057 -2.9334977 -4.7828317 -0.1827595 -2.0973532 1.0643699 4.5561447 2.264391 2.8131588 -2.5759575 5.2996373 0.465164 5.56316 -3.1046076 -1.5972965 -1.0962123 -0.8552584 -6.675396 0.4909236 -1.1758645 1.5660528 -2.1543596 4.03249 2.1980925 1.7702813 0.5228698 2.9361699 2.2328932 -1.395745 2.0973873 -0.073158145 -0.5973512 -2.9813032 -0.1825448 -2.949257 3.755701 3.7452283 -1.7852614 1.9837736 2.3766088 1.9405364 -0.67420065 1.0884881 2.0182683 2.1852643 -4.1576176 0.834795 -1.7919852 -0.6060509 -1.2454445 0.98292035 0.8946997 3.977227 -4.555293 -3.2371686 -2.5914292 3.9494333 2.4843187 -1.8951358 -0.13106586 2.5070157 3.8863232 -0.5762861 -1.0918097 1.4457057 0.15015294 2.3507473 -0.5835463 0.3685945 0.40410063 -1.9085529 -1.0778081 2.3380768 2.7760816 1.9930614 -3.1975343 -1.6047143 -1.5928087 -0.60342866 0.06698263 0.49270883 0.23591696 2.8402839 -2.3617537 -0.31735995 -3.8167763 -0.027296826 1.9625857 -1.757773 2.1323733 1.771791 1.2562149 5.151384 2.5264544 0.5771462 -4.101359 -0.26238805 0.41621676 -4.06634 4.536315 4.708 -0.27649418 1.4309783 6.366567 -0.8843237 -2.100703 3.0645773 4.1263475 -1.4675597 -0.78532493 1.0739805 8.553655 0.19352749 -1.3450513 -1.2544016 1.3542689 3.6626387 5.809609 -6.305328 -3.1335828 5.214064 -4.5513744 0.96100634 2.449956 -0.1604023 -2.5918698 1.2566559 -1.0837001 1.2281178 5.906169 3.9428344 4.6137257 -1.2837003 -5.1188836 -0.23072307 -2.1042066 -4.0123954 2.7892995 -3.4206986 5.724095 3.3228207 -2.731588 0.52253896 -1.5200484 2.4639432 1.6110729 -0.069482714 0.18759513 -1.8035982 7.517151 4.463849 -6.3637967 -7.548388 3.2995079 -1.6996673 -3.9132552 0.43816486 4.489786 3.3158038 -1.2542038 -0.9737803 3.634396 3.453594 4.6777334 4.8268127 0.23831181 -2.0763783 -2.9942498 1.8304048 1.6120403 2.9270887 2.1841474 -1.4195554 -4.8057156 -2.027794 1.1168144 2.4481096 -0.27374136 -2.4896252 2.097808 1.6564653 2.1104128 2.23608 0.16110787 1.1760131 0.588054 -2.5255556 2.3807237 0.78974473 -4.3068132 -0.8167486 3.5129395 -0.11003122 -0.6568594 2.47191 -3.5679538 2.8790884 -7.4043374 0.7903096 -3.196045 0.22848143 -4.4340334 3.645215 -1.5010645 1.9328425 -4.9894953 -2.5008075 1.2641102 2.0993137 4.5650635 -0.44051808 -0.0050852746 -0.43975234 1.2601662 0.57176363 -0.32508647 0.20008107 0.7263016 -2.2294712 0.69617987 -1.1004413 -1.9365219 2.1533277 5.352899 0.75348884 -1.7134118 2.7235289 -1.6720582 0.8661717 4.046919 -4.4302645 -0.075896166 -1.7606134 0.9199362 -4.8293867 -0.12586473 -0.7346362 2.4141796 0.64065576 3.237633 1.4452817 4.270352 -2.38367 -3.2209458 0.58851135 2.8200614 2.3238394 3.0403228 0.96640044 -1.6646873 -1.3451596 0.30507934 -1.5013676 -3.3698475 -1.8330756 -0.20962048 -1.1577748 4.8701215 -1.080376 0.9303772 1.0265955 2.827804 -1.5934458 6.417867 -1.8922973 2.78408 -0.85455465 -0.32492846 -5.169217 2.2395196 0.5522908 3.0376422 3.4852052	N(6)-carbamoylmethyllysine is a lysine derivative in which the N(epsilon) of the amino acid carries a carbamoylmethyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
121596230	5.6085243 3.5551107 -2.2140129 -1.4892613 -2.4321363 -11.037053 -7.314834 0.38236442 3.9353838 9.451758 10.259038 -6.3063393 -3.8578732 12.340063 6.3461995 -2.8652866 7.6181254 -2.7189746 -11.850716 10.132219 -11.140819 -9.2574835 -8.805156 -2.0787234 -8.9628315 -0.10439545 -0.4320556 15.525594 -4.7027335 -3.6575794 -1.1960902 1.4604299 -3.0270514 7.457615 10.096873 0.8359913 -3.003029 6.509668 -5.2978883 -2.5886548 -5.755003 3.345836 13.209646 2.9184246 -0.9345828 -3.2780337 7.222471 -5.6384664 -6.019578 8.460264 7.206463 -3.5875275 8.957336 0.93066883 1.2028362 8.813514 -3.993767 6.7588277 -4.8766065 -0.4567812 7.815995 -6.6372037 -5.2015743 7.73726 -6.854244 -0.73491716 2.6206832 4.44655 4.5498857 -3.156549 -3.7474542 -0.74950385 -2.20845 -1.6040938 2.6286514 -8.738348 -6.5214367 13.21762 7.67183 8.870271 -1.5867549 -3.9246933 -1.6130062 7.2632523 1.8753685 -7.430491 1.0453953 -1.3127273 13.590675 -3.7840552 5.41266 -1.1265377 -7.6727734 3.836785 -2.832188 4.655998 4.521632 -1.7823577 -4.615144 0.59075934 -3.8174818 -7.6258974 -10.610029 2.9971075 6.4485693 3.189289 -7.933706 -13.204194 -4.613787 6.898705 -15.131041 3.6511195 7.0227203 -0.8436031 8.7362795 -3.6072028 0.64329755 -0.44700304 3.988557 11.507857 7.0032735 2.5681229 -6.708225 -8.547194 10.289382 -11.428553 12.139015 2.17147 -3.157574 9.053596 4.497696 0.020372823 -7.367493 4.6265564 6.609263 3.8093255 11.595244 0.8263833 7.5131025 8.536862 -8.894718 0.74150014 0.01959759 2.3804092 5.967248 -2.65168 -6.3696785 8.176733 -2.8818414 -0.5376426 -0.17360868 -4.4603305 -0.6532256 -3.0644314 5.5768447 0.3932191 5.562816 2.3108382 6.239016 -1.6996542 -7.2512608 2.4176104 -9.689943 0.96670854 -9.664723 -4.4758973 9.445945 -0.32522723 -8.23352 -2.630214 5.0767126 4.947121 3.5549812 1.3136023 -2.906132 -1.1680939 2.8035762 11.544736 -0.67858785 2.3458421 -2.5903494 13.422367 -8.28509 -0.7496318 5.1959 1.5093008 -1.1459394 1.1400404 3.6482584 3.6825762 9.056815 8.871089 6.873686 -2.4756253 0.3365131 -2.1006243 8.777485 0.073122986 0.307729 2.5072222 0.47361493 -6.2551847 10.125582 10.24156 7.0021715 8.719355 2.3703544 1.665475 2.752232 10.739157 -4.4465966 -2.3302712 -7.702878 -4.6378207 2.1641688 2.428647 1.0496545 -7.3282194 -3.934426 0.3760051 2.5356772 -6.2237163 -6.6378193 1.7579479 2.864328 -10.321304 -1.7058907 3.3102474 2.307723 6.2742825 -1.0701602 3.6121252 6.451796 0.5646028 2.034382 2.927372 6.171698 1.1371058 -3.5502446 -7.985185 -4.5296745 -4.4242396 -3.8407323 2.1696172 -6.0143833 0.19013157 4.5961375 3.0763922 -3.2566018 -5.663098 -0.08448908 3.3581145 0.16831037 1.6153154 -3.2271597 7.2783895 4.6044965 -6.8466268 3.3673248 1.4216999 -5.3657284 1.6838595 -1.8657161 0.039981723 -6.162201 -8.663627 -1.0231396 0.742639 4.513801 3.085333 -1.3195701 -3.0036564 -4.077196 11.926036 12.088792 -2.4679346 -0.04863528 -4.6733522 1.6745331 -8.523702 -10.316863 -6.177341 -1.7261853 4.7419615 6.2359495 -11.556125 -6.588165 -3.0621018 12.379469 5.1969695 6.6062984 -4.2015667 14.732145 -0.84007555 -2.2402658 -10.729595 -0.15352224 -3.5985615 4.5774546 6.310627	4-androstene-3beta,17beta-diol disulfate(2-) is a 4-androstene-3beta,17beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 4-androstene-3beta,17beta-diol disulfate. It is a conjugate base of a 4-androstene-3beta,17beta-diol disulfate.
7058116	0.91640353 9.627861 -2.7913778 -5.2066016 -2.402462 -13.520619 -8.696704 7.711584 1.1302061 2.4985702 10.380574 -11.549189 0.100801565 11.888498 6.477113 -2.0842571 4.12079 1.3178244 -14.673986 2.1546268 -9.222931 -9.738392 -1.830496 -7.0786223 -4.0005407 -0.64479536 -3.5967236 11.800422 -1.8657215 -6.405021 -3.4183197 -6.283355 7.0796413 4.6539254 1.6403615 8.0210085 -0.37789607 5.628807 1.8440113 0.038547065 -3.6334584 -5.3912067 0.21830852 -10.801078 2.9926343 -0.5682626 12.069534 -6.5122 -2.1597192 0.61839116 11.047482 -3.7290232 7.420853 12.711811 -1.068132 0.55973405 -5.87192 -4.841612 -7.3348665 -0.7749339 1.5340631 0.4187883 -4.565936 -2.1224248 2.2035148 2.7986686 6.8839045 4.238222 -2.858498 6.6212497 3.9146073 -6.0388145 0.77551967 1.0842919 -3.589117 -7.932029 -3.0406957 9.459927 20.999865 5.9926825 3.1813185 -10.21274 -2.5923705 0.9279632 1.8833958 -6.5058184 -0.912884 -0.9667208 10.2512045 0.6058924 -0.42957172 -6.5770655 -2.906612 -4.048671 -1.6979878 6.790394 5.247713 -2.806521 -5.5898867 1.8002703 -1.4043504 -6.9494557 -10.135184 -3.409297 0.061833113 1.5428637 2.1123924 -5.7601933 7.3501883 -0.7510753 -9.950645 -1.0093316 -0.83373594 -1.129246 9.46117 -2.6595912 -4.4222775 -4.428909 7.213689 11.274825 8.318015 -2.927964 -10.278366 -8.019834 13.319565 -9.192987 8.658437 7.1946325 -3.9734766 3.7910962 0.19125445 -7.5068207 -14.675117 3.4830706 12.5384245 10.844414 1.3821032 -12.695821 7.171797 9.098933 -1.0555916 -3.1377587 -3.3052907 7.591789 12.891672 -6.0439377 -3.9070249 9.210822 -7.147912 -2.7954922 9.029555 -6.164589 -20.420214 -1.277848 0.90562457 -0.47594923 8.031005 -0.05787784 -5.4966345 -2.3723605 -0.93514264 1.2161751 -7.1286736 -2.799789 6.9804716 -5.116256 12.850925 6.927956 -9.003347 -10.532954 2.146983 4.03134 12.276735 -11.033077 6.785444 -4.303447 9.788361 2.928031 -4.790327 6.804737 3.8903944 -1.761306 -10.922661 -7.8566465 1.3803779 -0.14781989 -13.223302 10.211786 1.0575342 0.32530594 8.904176 2.0158293 -1.5408819 -0.5971805 -14.73752 -4.301975 7.242597 -6.5058928 -2.629587 -1.7513328 -0.9826505 -13.997747 7.157933 6.562084 0.89638877 -0.31524044 1.0541358 -6.6730876 7.8618684 6.4618273 -8.378595 14.084295 -0.015186019 3.3040562 7.388808 -4.6378384 0.2362344 3.9200294 -0.94383395 -0.68246406 6.945018 -13.992435 -7.544774 -2.6576004 -5.4128256 -4.3288994 19.152355 -13.778336 8.826894 -11.059173 5.977243 14.182255 9.238772 1.075733 0.6454621 -1.5926414 -6.7150536 2.9881759 4.299363 -0.35476205 3.8925014 -14.659332 -12.255755 3.8537893 2.963087 -3.0206895 11.695579 3.341587 -7.7219715 3.4981713 2.0335155 11.929348 12.609726 -2.1413114 -9.677665 -3.4115493 7.60064 -9.760229 4.198843 -13.500389 2.9633627 -6.6992044 -1.0038677 5.6201696 -11.573545 -0.22147706 -1.3652766 4.255651 4.4664774 5.861238 9.50155 -3.7694788 6.880659 22.583134 19.106657 -5.5337224 11.207371 8.709832 -0.22329234 -3.9759393 -17.869371 -11.367368 -13.080033 7.947596 9.124612 -7.8843927 0.5535619 -2.5809526 7.6401925 -0.23838893 7.6297073 5.713164 11.393763 -8.675909 9.185201 -5.410963 3.9877992 0.7564797 6.6482596 5.034577	Eosin b(2-) is a phenolate anion which is a dianion obtained by the deprotonation of both the phenolic OH groups of eosin b diphenol. It is a conjugate base of an eosin b diphenol.
129626820	7.0291514 6.736786 -1.56967 -5.3802023 -4.2400055 -8.08327 -4.5219073 2.5051444 0.5814012 9.832318 7.0071936 -7.714827 -1.2151473 6.9333396 -0.22961774 -1.7125374 10.02699 -2.38482 -10.757921 7.2226815 -10.236827 -11.354686 -9.905524 -4.7846293 -9.47848 4.797723 4.867109 16.605469 -2.1986244 -9.247981 -0.0007840693 -0.3345074 -1.2590405 9.199687 12.120045 1.2393752 -1.5322833 7.511993 -5.8600287 5.0371933 -7.214896 -0.014712751 10.840517 -0.2186233 -5.5448065 -2.0023463 3.1908293 -1.2716767 -3.096021 6.6975064 7.5801625 -3.0636735 7.0988417 0.6213922 4.3424935 5.6398835 2.5854576 5.4090033 -1.7266072 -1.4159741 6.1116123 -7.5560946 -1.5396421 11.271487 -4.2774096 -2.2146862 4.293339 5.474325 3.667554 -4.678454 -4.280627 4.775814 -7.778866 -0.22157954 2.5900831 -6.2537775 -4.5990443 8.363475 3.7777288 4.8792586 -5.7385354 -4.893997 -2.5614538 8.851121 3.779123 -8.027969 3.9200816 -2.5097463 12.652001 -6.210466 4.163615 0.053294823 -3.5554311 4.228776 -4.1011558 5.3601346 -0.8369926 0.3717095 -4.439748 -2.3636458 2.1316016 -7.620685 -10.327304 -0.4640264 5.5187087 4.065378 -9.322274 -7.9768834 -6.1936665 10.303251 -11.00604 1.8170844 3.4296815 0.09390171 7.826744 -6.8476954 0.07167542 0.17594838 6.116358 9.394965 6.3312216 2.110709 -5.5538993 -3.2360027 7.055519 -12.312649 12.351714 6.7497034 -5.495148 8.569573 7.114198 1.5344515 -10.207197 3.2178054 9.576794 1.1066663 6.4335256 3.7547174 12.357259 7.46014 -5.5543036 0.08560489 1.5456625 8.127601 3.0543976 -6.3803916 -6.398003 7.6780787 -6.051849 0.44463202 -1.8672892 -1.8391292 -8.188665 2.136603 3.7913141 -3.429626 9.367181 5.2530255 8.662002 -4.263069 -12.16318 2.6480038 -8.092222 -6.320803 -10.05348 -6.284101 10.936497 3.843305 -7.917119 -2.3155472 -2.8718293 5.036632 2.1853416 2.2661076 -2.8074164 -4.074205 2.82828 11.851239 -4.1818347 -0.98634493 0.3522397 5.437355 -8.171267 2.2880013 6.6281934 0.85597 -1.8186473 -0.52120966 4.0307736 6.0639377 9.340801 10.1419935 4.7141867 -7.0780015 -0.28459042 3.9811087 7.6441994 2.8823173 2.8443274 3.0465055 1.4043112 0.36231312 7.3909893 9.265235 4.248398 4.3896704 4.169784 0.8736208 3.0855408 7.2377977 0.7075386 -2.124955 -5.076098 -6.7208514 2.7800772 3.2410247 -1.608394 -6.0784616 -0.8329113 0.31181467 4.749173 -3.9999168 -5.283222 2.2911556 -2.7518024 -7.39515 -4.697776 1.9629096 -4.098243 6.0453606 -0.38099736 -1.2248942 1.1913946 -1.5555055 3.0748649 4.22244 6.7403393 -0.05393468 -0.6544552 -7.630344 -4.1929154 -2.2211094 -4.924275 1.1158735 -3.2707145 -1.7079006 -1.4192308 5.089137 -3.8606207 -5.2069693 7.6985526 1.901474 -2.9423285 4.130139 -1.3661445 7.1022263 9.403332 -5.8892856 0.1335375 1.1024557 -4.267004 -1.8083639 -4.541573 0.21565083 -4.9929314 -2.604603 2.4236429 -1.948906 8.227788 -2.2020624 -3.2815945 -1.536414 -0.37965 8.322916 10.351205 -0.9939406 -0.8151656 -3.3031917 -3.3736825 -7.9960804 -11.254154 -3.060889 0.7122797 0.111861676 3.442579 -8.420281 -11.0064945 -2.177718 12.049147 2.91725 6.73036 -2.4061723 14.243814 -0.12525354 -4.517025 -14.427757 2.3917453 -2.4965086 4.4481196 6.685884	7-oxoglycolithocholate is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycolithocholic acid.
129011067	8.263878 16.717703 4.5579906 -12.867849 3.4591365 -11.043289 -8.960553 9.172493 -13.991081 12.009081 20.470793 -13.846429 6.9146547 -1.7460558 0.9688421 -7.79248 4.0420856 12.836472 -23.628284 3.6654687 -8.498485 -6.872782 -0.8156565 -24.235611 -10.349652 13.802674 3.168638 21.528568 -12.378057 -13.089871 0.6462266 -10.024367 -6.000626 11.556334 22.374252 14.240943 -4.176542 26.166162 -3.8434672 10.938704 -1.3816254 -18.495647 -4.690987 -6.3777356 -20.514835 3.5022647 -1.597152 4.812882 -3.743765 10.654597 18.15845 9.906618 14.70464 11.855494 9.509773 -15.640052 0.8127175 -0.09764564 0.0070242807 -10.271167 -0.76086843 -21.407555 3.2164357 27.314499 10.320812 1.3369915 2.426499 -4.4889855 10.125279 -10.617547 4.2522283 -2.909213 -11.625543 10.039609 -3.438719 6.237939 -6.6008925 16.28666 6.74263 4.6865954 -12.002418 -1.764092 3.4980905 17.589863 3.2642791 -1.7666132 4.768525 4.6078467 26.616667 -16.029615 4.1532516 9.6374035 15.623876 -4.3962607 -3.0198557 -1.815231 3.8216414 -1.6985416 10.28357 12.902835 12.089179 9.129709 -11.580509 -2.6056156 -17.029106 10.276419 2.2087073 1.8033916 9.169554 20.18747 -12.595719 5.564832 -21.77779 -5.7070446 2.33542 2.2379267 -12.54826 10.761504 13.351782 19.055607 28.135954 4.4935546 -7.295729 0.36070162 14.961106 -36.695217 19.604053 26.298536 -4.0884356 21.087454 23.35259 -15.441364 -10.181613 9.755578 18.287706 -7.98792 8.472689 3.1545486 27.64197 5.558751 -9.547476 0.83045393 3.106225 10.821272 22.95342 -32.994427 -8.084764 25.040644 -19.397501 1.1543648 4.6644406 -1.3748491 -18.344458 5.9104304 -9.255137 6.9144907 8.616187 23.198633 31.960304 -5.873187 -22.512964 7.518536 -11.290976 -13.025856 20.307844 1.1798288 11.150665 19.860052 -11.098439 13.718755 6.75655 18.317305 -1.0457051 2.632731 -3.5914764 0.5953043 29.606522 8.504109 -19.083416 -19.255766 1.0169364 4.6534376 -9.949961 1.1859937 16.87499 8.912615 -4.140828 -1.5675174 10.123316 15.105895 4.4172807 26.723848 -2.0768511 -3.2225437 1.7608801 8.124411 7.7113037 10.824232 9.352024 4.3027935 -9.724249 -0.44732445 7.841661 5.334242 6.75605 -12.401447 0.57242334 -5.1647587 2.9806888 0.5131539 -8.352081 1.1777562 12.24231 -19.06664 2.631088 -3.6046314 -6.4856443 -6.9636917 18.16656 -8.23267 -8.4294405 16.205574 -11.196621 9.367813 -36.55323 5.8409514 -14.5431795 -0.9123451 -10.185346 12.404886 5.1386023 5.920041 -7.3550763 -11.693738 4.085216 0.02273076 24.183521 -3.054401 -13.420701 -6.0586534 -1.5553038 -3.7341797 6.8945274 -7.214876 6.8735766 8.56709 -0.06317812 -4.337853 -7.121383 21.989525 15.520389 0.79213023 0.066720024 3.3672562 4.890942 -8.274177 16.15494 -14.286308 -16.544998 -9.623378 7.166424 -11.401235 -4.708786 -9.931826 11.817594 0.5807547 8.674654 -10.287047 17.444298 -7.765836 -10.197894 -4.6224947 2.5044363 1.3911463 2.447864 26.80918 -6.273327 -7.18093 16.499805 -8.096775 -10.0548525 3.5777557 -9.474815 -0.9269934 19.016672 10.954719 3.9278038 -6.968159 14.14809 11.958885 13.838726 3.0264206 12.300886 -2.0908785 10.367747 -9.324426 6.2407246 2.6401138 5.635606 8.387438	1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-).
54405360	-3.072413 8.607995 4.6018186 -3.558047 -2.536966 -15.359206 -1.779001 0.2808242 4.454828 1.8629285 2.556357 -7.193467 -7.004597 5.825366 1.4057863 -0.2891566 1.5330561 -5.2447824 -18.966915 8.29869 -7.0344615 -10.121093 -6.1063447 -5.632857 -5.9957204 3.08533 2.1495094 4.75714 0.27507132 -6.68942 2.843761 -4.3521304 -0.6792141 6.5353312 12.355244 2.8714743 -4.3811264 7.8594837 -1.5281141 1.1921136 -7.5167317 -0.49244803 -2.7195678 -1.1836817 -3.5991025 0.72773397 -0.5678729 6.5965223 -1.4855716 14.883979 6.470712 -0.13440324 6.0341077 0.68778944 8.560322 0.0384423 1.2447863 6.892527 -2.9633172 -3.3511775 0.74911606 -7.9062524 4.8130226 6.4327154 -3.830741 -0.30572593 4.8801217 2.0979674 -2.53573 -3.537893 0.6595293 6.258188 -5.3434997 2.451703 -2.6501992 -2.5465415 -8.974493 7.666859 -0.6906166 2.9361353 -6.6205015 -5.1550994 -1.855745 2.9114327 4.4517612 -3.9818916 7.6217523 4.3039365 9.499289 -1.4621596 -0.6814923 -4.14747 -0.752598 1.5505383 1.7903322 1.4383409 2.6647696 4.1180625 -2.1675072 -0.81067246 7.2652793 0.35826176 -8.657516 -3.8193107 4.3622603 -0.8032454 -3.1556501 6.6906857 0.7658694 1.34793 -4.632248 -0.84902215 -0.19972636 -2.642505 9.408937 -6.299386 -5.4052043 4.5067353 6.406903 6.2693324 6.330762 4.2604527 -10.541217 -1.0239176 2.6590004 -10.428364 10.06393 9.243521 -8.546407 4.2181706 1.8784618 4.420183 -7.538213 8.7322235 14.545188 0.5413876 0.9934222 -1.7343259 14.178887 5.6169615 -7.2965317 -0.28881902 3.0272534 4.5536 16.090353 -8.206078 -4.2891684 10.035591 -7.576246 2.1362429 5.6592145 2.0763912 -10.472955 3.7569935 1.1581769 4.36292 11.184499 7.7538004 13.534907 -3.9060943 -10.754893 0.3249239 -4.557067 -3.514685 3.9671564 -0.27237245 19.010498 2.337624 -4.0143127 3.8528461 3.6102812 9.3571205 5.175393 -3.590424 -4.1390705 1.6215229 11.968589 10.769318 -4.2532873 -5.8698444 -6.988998 -0.6284832 -8.504152 2.811708 2.8250782 -1.8637605 3.477797 -3.8241868 4.6246524 1.822106 5.5912356 5.8863873 0.7912234 1.5940765 1.4910748 5.33006 2.5325322 2.4940913 1.001138 -0.29283115 1.3706658 1.9931031 5.3320966 7.321625 6.06516 -1.3328557 -3.4601393 -0.029441416 1.0915805 3.9846075 4.9414773 -2.235922 -4.6160297 -0.7707199 -4.397511 6.0814795 -3.1330965 1.6359713 6.2781825 -5.530035 -2.1706765 -0.70695364 0.86631024 7.492876 -5.645208 -5.0061216 -6.597892 3.5127208 -0.58346814 5.136068 1.5687888 2.171326 0.12071206 1.9883398 1.1111376 -3.4653158 6.987329 1.1943214 -10.400425 -4.2824035 -2.3567874 -2.480228 0.4516136 -2.8381639 10.052598 3.0852463 -2.9344056 -4.502346 -2.5950925 1.1843787 4.775815 3.336419 -2.5353541 5.30924 4.916021 1.2810183 1.4137824 -8.64378 -4.4929886 4.3907123 -2.3293123 -4.6682353 2.4361155 -0.2580288 1.7934849 -0.9025709 5.722377 1.6804687 7.401134 -3.835893 1.8362323 -0.096651435 -4.192497 -0.9989494 12.727481 13.066736 -1.4126104 -6.4550767 3.8100321 3.1718984 -0.0753013 -0.53138334 1.2568305 0.88783926 10.6373205 -4.3849607 -4.968832 -0.9188831 9.648963 3.5930448 3.7386284 -3.5828135 13.3604 -6.6177783 1.1306908 -11.78038 -3.8321054 -1.6920005 6.115168 3.8161871	Alpha-D-Glcp-(1->3)-D-Glc-OH is a glycosyl alditol consisting of D-glucitol in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranosyl derivative.
24778949	8.368819 16.337328 5.104392 -12.7302265 2.8861444 -12.504696 -10.401368 6.4193206 -15.734758 13.056399 24.881378 -13.877901 8.282775 3.6393747 2.1147614 -9.556796 5.063391 13.6904125 -26.81136 3.7710094 -5.4016767 -6.484992 0.5464213 -19.744104 -12.928124 13.291035 0.9038381 24.998434 -11.93205 -15.320454 0.2244319 -12.698527 -7.9824476 9.878805 25.772802 15.335134 -3.885029 27.054438 -1.3285651 12.0899 -1.1069779 -18.077513 -6.1132836 -7.5329 -22.00122 5.151884 1.4642566 3.6977746 -4.4878964 8.008689 20.693346 8.162219 16.89795 9.687043 11.399229 -15.560423 -1.3969908 -0.5354479 -2.7206452 -10.545348 -0.04798783 -21.887259 1.3909203 26.585234 8.058495 4.011159 4.03271 -3.3306513 13.138121 -15.5740595 4.554374 -1.4617599 -11.691425 8.845831 -2.1685255 7.2394576 -10.773668 16.770481 7.9536285 7.6681046 -10.204863 0.5403515 2.599057 18.561846 3.6237519 -0.7119628 4.6539407 4.637957 26.48204 -16.246864 2.6813877 8.693291 18.233618 -6.019011 -6.184673 -0.45107672 5.9951015 0.5342464 9.9405985 11.820277 11.728775 6.459201 -10.087419 -1.7503765 -22.15191 9.968268 1.5203409 -3.4598093 10.999216 21.390354 -12.850153 3.6472774 -24.852999 -7.543482 3.5819855 9.244899 -13.11301 12.33599 14.049031 18.049797 30.648588 1.4800823 -3.2652085 1.5212951 16.922981 -45.195812 23.841688 31.516853 -4.4113665 24.048697 22.985527 -16.988092 -11.138475 8.659192 18.713432 -4.831601 10.095083 3.1320558 28.67245 8.016224 -10.163621 1.5807282 3.5275755 9.278009 24.401058 -33.77604 -5.9150157 25.779581 -19.96339 -0.6577333 3.7019053 -1.5111278 -23.82455 4.239141 -8.515394 7.9497695 4.935368 23.153841 34.808586 -6.5181303 -23.228619 12.563456 -9.811915 -13.977624 21.403023 0.19790487 8.653947 23.703362 -10.91546 15.449204 9.596376 20.698555 -0.9728807 7.050224 -2.4362273 1.4263358 32.70732 8.284822 -17.80076 -18.004492 1.7180692 6.60801 -10.858451 -3.8306696 16.101337 6.9008026 -9.026369 0.77400887 8.939712 15.417531 7.11237 29.091333 0.19669095 -4.2279177 3.3680155 6.571295 9.659488 11.921115 9.890759 6.0856185 -9.17745 0.53537065 6.54726 3.0461388 9.8063135 -9.730335 1.8155882 -6.563531 5.8218527 0.387892 -10.91523 1.4780333 12.063894 -19.533087 1.670296 -3.2725368 -2.4220068 -7.402606 20.247837 -7.6444526 -8.496513 18.49123 -13.976469 7.9344225 -36.976463 5.571446 -16.38319 -2.581327 -9.302242 11.730541 11.163407 7.367807 -6.1450453 -14.542823 7.3889933 1.8193294 26.024883 -5.3226805 -16.720678 -8.1831875 -3.7156725 -2.1591458 6.656236 -7.9592814 4.0153522 8.462196 -1.6063471 -0.20424971 -6.623995 23.103094 14.654126 4.311303 -0.28758782 1.980621 7.5789995 -8.2505045 17.215258 -11.319668 -16.879707 -11.92744 10.232732 -11.472138 -5.4395304 -11.669635 13.817133 1.6482531 8.603964 -10.429366 17.67907 -7.260254 -12.1485 -4.3479853 4.7218184 4.2027044 2.4217098 29.107582 -4.114522 -5.293667 17.064678 -9.965231 -9.983691 5.2771764 -10.449722 1.6596645 17.46496 13.973829 6.1241994 -10.855367 13.238543 12.612795 15.369054 6.3507414 13.042034 -4.6303277 13.132699 -8.83105 2.9931207 5.4075994 4.855587 8.46276	1-[(9Z)-octadecenoyl]-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
6755	-1.9337641 4.1900086 -3.006426 -1.3064293 -1.2613869 -4.184004 -3.9122329 1.9672879 -0.92518157 1.5994971 2.8718653 -3.8092473 0.9602938 6.1398287 2.8140726 -1.7293828 2.1409833 1.9379045 -6.155852 1.7919258 -2.173516 -2.8631654 -0.6819302 -2.275476 0.4863805 -1.1911428 -1.364049 4.3630095 -1.2807642 -3.3620248 -1.994966 -0.70547724 1.5880933 1.9001894 0.49050868 3.9064317 0.34405887 0.015233312 0.18740079 0.2467385 -0.24359877 0.5848444 2.064657 -3.7976375 -0.99052954 -1.9979303 3.784893 -2.18964 -0.65409595 1.573045 4.7077265 -0.14953934 1.5472587 2.8912919 -2.4341934 0.31174695 -2.3273056 -4.0845494 -2.1311946 -0.27161413 -0.9066611 0.40744466 -2.228333 -0.36278108 -1.5989482 1.4804314 0.4180982 2.9608748 -2.311397 3.4754534 1.3812406 1.4886719 -0.7929257 0.22694045 -0.34126294 -2.7084508 -2.8381093 5.1749864 4.58943 5.7144976 0.6799264 -2.419652 1.4918371 1.1761167 -1.1684101 -0.73080415 1.4441395 -2.7127473 5.442194 -2.4850361 -0.69799507 -3.4382122 -0.3937853 0.26635873 -0.67885125 1.6750624 0.7115631 -0.08220961 -3.6050997 -0.4080718 -2.9554634 -3.101881 -4.9091353 -1.9031671 4.5155473 0.04213786 0.19145027 -2.598634 0.23789144 -0.059368372 -2.7030451 -3.2516627 -2.135962 -1.4734662 3.81216 -0.9170128 0.9096702 -1.252525 1.5696516 3.1634052 1.4809493 -0.980907 -4.149459 -1.1815101 4.958561 -3.1967757 3.3283887 2.7625933 -0.13938619 0.94759476 3.408753 0.82309586 -3.7856777 -1.0748416 5.632862 3.0415404 -0.5666806 -2.1322856 0.5138868 5.0785446 -1.7329491 -0.2744074 -1.9755981 2.9444528 4.970459 -2.533607 -2.013383 -0.5104152 -2.919241 0.04022844 6.031343 -3.7301047 -9.165769 1.6736653 -0.829394 -0.5158668 3.3545198 -0.00544399 -1.585056 -4.523513 0.8286159 1.7073227 -2.870229 -1.0721388 3.2174742 -2.0476043 5.979795 1.2965429 -2.2614963 -3.5351672 -0.71460897 -0.5838972 3.3874438 -1.5087111 1.4707447 -2.6118414 2.4307306 -0.20265901 -2.2648306 2.23525 3.5077033 -0.7423992 -5.413819 -2.4270773 1.1838285 -0.7446887 -5.4883313 4.2690535 -1.1204717 -0.55647534 3.0879118 0.21544717 1.2395804 -1.3001848 -4.423981 -1.7397867 3.4699326 -1.3588747 -1.1211728 -0.444425 -0.06314402 -7.0969315 0.6736361 2.1289504 0.58894914 2.3199065 0.63035107 -3.5043623 4.201684 0.7288549 0.1715302 6.610057 1.793769 1.6586454 2.8856688 -0.50768465 -1.697606 1.8061287 -0.53601724 -1.998704 1.2157669 -5.2926745 -1.7046435 -1.0075742 -3.9143925 -0.8738333 5.159034 -1.748453 1.3053601 -4.4709578 1.5809616 5.136898 3.1965497 -2.4104962 -0.6916124 -0.2426706 -1.3927963 -0.78201514 1.5237379 -2.3558888 -2.165347 -4.4894524 -4.401447 0.68091273 -0.4282447 -3.5815916 3.1482615 -0.66223574 -2.522694 0.12286048 2.6318514 3.2516577 1.2777326 -0.96945673 -1.4099593 -0.9663433 2.6488214 -1.9340105 1.4078432 -3.4302762 -0.68367946 -3.2590125 -4.3847375 2.8858552 -3.3453462 -1.1609731 1.1818366 1.2442932 -0.187456 2.3755035 1.9553032 -0.20272303 -0.17457065 6.54385 5.247913 -1.0554298 2.7702632 3.008349 1.0296283 -2.018151 -5.6532564 -4.6563497 -2.6968963 4.5220947 3.2860744 -2.5206072 0.74289197 0.60780305 3.5867426 0.8155928 -0.47282928 1.7539003 4.0786905 -0.83173245 1.0735601 -2.7445362 3.374051 -0.49506986 0.18153727 3.77605	Lawsone is 1,4-Naphthoquinone carrying a hydroxy function at C-2. It is obtained from the leaves of Lawsonia inermis. It has a role as a protective agent and an antifungal agent. It is a tautomer of a naphthalene-1,2,4-trione.
132282450	2.3009312 3.4158409 1.9181118 -5.0295615 0.3994612 -7.7749567 -1.5327957 3.8362575 0.64903593 3.6734679 2.406902 -4.9892783 -2.9693859 0.8436275 -0.4260145 -2.1084313 1.3121414 1.1301873 -12.727012 2.9523647 -6.34797 -8.687065 -4.1091423 -9.768356 -4.749698 6.1940985 0.94658965 8.307025 -2.685282 -4.9385786 0.31020495 -4.344374 0.6843308 6.3496 9.900923 3.3601985 -4.5089393 12.672104 -2.6834812 4.8422337 -6.315867 -4.632452 1.1224223 -0.2718837 -6.3494997 -0.4968042 -1.4409348 2.3774803 -0.4953192 9.362612 6.631588 -0.2834488 6.985963 2.8929024 7.233929 -3.2553926 0.33452696 1.6481614 -0.62187076 -1.27156 -0.103223085 -7.6730866 0.033546343 9.854523 2.292375 -1.1831586 0.6963014 0.56335723 2.6405826 -4.9389954 0.18849507 1.1550574 -6.688107 5.0086737 -1.4925408 -2.2497401 -5.863759 6.8684263 0.35168436 2.3850484 -8.475059 -4.834593 -0.4814253 4.284563 3.3086092 -1.9521827 3.6759093 2.7059238 8.954111 -4.6033955 0.4140141 4.941707 3.2905126 -0.26120773 -1.391157 -1.6495491 3.0378547 -0.7840512 3.5166528 2.5118198 6.3869314 1.69953 -6.295956 -1.8163831 -2.1544375 5.465408 -0.34111172 -1.0530721 2.165322 8.140693 -5.926086 4.7107882 -3.047276 -0.5558283 6.3565197 -3.9496148 -0.7120831 2.8804505 6.7592463 7.2605553 9.9815445 2.6244967 -8.338417 -2.273401 3.568284 -15.637127 8.93255 7.80775 -3.58939 5.494946 6.8427386 -4.3551464 -7.492723 7.1412735 10.04979 0.79447514 5.5246534 1.3357143 12.45696 4.1613503 -6.532887 0.9916178 0.16249546 4.9234886 12.349585 -10.460579 -6.0531607 12.628581 -8.603837 2.055216 4.8575544 2.1139483 -6.6374173 1.2495801 -4.2684245 4.236503 10.095308 9.204506 14.032276 -2.2553446 -13.06353 1.7184875 -6.3783374 -4.8705263 5.0065064 -0.93517697 11.054608 9.264683 -6.834057 4.5507655 5.3027186 8.379192 0.73602366 -0.17955887 -2.0590677 -1.1902354 12.104748 6.9771085 -7.7462964 -8.403413 -0.6177931 1.4372939 -6.692534 1.5079691 4.846279 1.4398698 -1.6232101 -1.7275702 3.5989637 6.0026035 4.9780445 10.6407175 -1.1871331 0.5856564 -1.3612258 3.3405135 0.9861583 5.252067 4.2258906 1.7715769 -5.3429527 -0.5176894 4.888424 7.6674414 2.7463372 -5.595418 -0.28878665 0.37890518 -0.7265423 3.1673837 -1.6980392 -1.9833843 -0.42087817 -7.7640676 -0.39735067 1.805406 -4.980343 -2.0559068 4.984882 -3.3240192 -2.1734328 2.6957827 -3.8587558 5.4954095 -12.823031 -2.1242614 -5.4939613 1.0362989 -2.9747274 4.486915 0.19014564 1.5622891 -2.839006 -2.3001077 -0.6227577 0.91968375 11.465807 0.094862446 -5.8567276 -1.4531273 -0.83162034 -2.668948 0.6647485 -1.5351588 5.2875175 2.067595 2.5189698 -2.0653806 -2.7890267 2.0916467 5.9774823 0.38644117 -2.6652644 3.3381188 2.3816588 1.0977178 5.095996 -9.62997 -5.9122334 -2.1611829 -1.9872792 -5.1273756 0.09874688 -2.9784381 3.7344654 -1.4595621 1.886002 -4.1684504 7.5433054 -2.3912654 -4.3205624 -1.3162069 3.3456442 1.6465639 5.2196693 9.767464 -2.0259733 -5.791399 3.9202175 -1.4396038 -3.4576254 -2.9300902 -1.0524102 -2.6055973 7.0302024 -1.9643351 -1.3746192 -2.206034 7.861222 3.715178 6.402308 -0.7838617 9.637728 -0.6166235 2.6591256 -9.749587 3.0039513 -1.5429335 5.408817 5.2298684	Oscr#22(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#22.
20984	-0.15469801 -0.94600964 -0.0018643737 -0.73238516 -2.9317741 -2.5660899 1.2604383 1.9344454 -0.10556266 2.9363272 0.35964018 -1.478526 0.6317711 -0.21840921 0.08992857 -1.3244107 4.671784 -0.89722836 -3.9979796 1.6135492 -2.2771318 -2.4578614 0.28270948 -4.451601 -1.9837147 -0.5389974 1.6100017 4.190466 -2.6231728 -2.6539137 -1.4940655 0.11825317 1.5362327 4.9334583 1.1900219 3.6161985 1.1996573 3.105733 0.008264784 4.145716 -1.7909291 1.0502924 0.046977237 -1.4142764 -3.0211573 0.46276066 1.9860903 -0.25159392 -0.80989796 2.5130615 1.9196671 1.157676 2.2042177 2.2705104 1.8585407 2.7787838 0.62200147 -0.42331606 0.3589869 -2.0941827 2.2132657 -4.00773 2.267123 3.5172188 -1.4577435 -0.26168752 1.954982 0.96233594 1.455095 0.27431738 0.8879225 2.2286098 -3.5333765 1.7093921 0.18529402 -0.9380637 -2.2843542 0.56889665 1.6072934 0.9312633 -1.2656704 -1.1146035 0.12770408 2.5332184 1.8051162 -1.8952327 -0.21589117 2.6932936 1.9020087 -0.6683939 -1.0450178 0.638495 1.4325597 2.5160031 -0.3203997 1.1817242 0.9608551 0.24056138 0.44638312 0.17835638 0.93350154 0.29367018 -0.29831165 -1.0316346 -1.6344084 0.054535612 -2.7800946 1.4746587 0.954381 3.245795 -1.8625535 -0.92844033 -3.9424329 -2.6805956 -1.5514032 -0.06263769 0.45730028 1.8415298 0.21931139 2.1873558 0.27874723 0.6634485 -0.7818864 -1.8965697 -0.89005464 -2.3593454 2.6797369 2.5751173 -1.0650032 3.2884285 2.3041525 -0.9199256 -2.94779 1.1393015 1.7578421 0.42534548 0.107893005 2.3061569 6.7967567 1.1053933 -3.5118022 -1.0858877 0.22544684 3.1382678 4.4513245 -6.3947544 -2.6948142 2.7805789 -2.3763359 1.3346114 0.31253493 -2.935917 -4.42176 2.1094246 -0.41610134 1.3547843 1.7857398 2.7180376 4.7828975 -0.6290444 -4.03537 1.1510681 -1.7697302 -2.4843602 -1.4808247 -1.1671023 5.817205 3.7858653 -2.807566 0.401972 2.018037 2.955415 1.6394309 1.4228125 0.3171863 -1.230466 5.7924843 4.4592066 -2.4155893 -0.9828801 3.149024 -2.6018574 -2.7461917 1.635164 2.0565922 0.6527913 -2.932733 0.9662806 0.4354661 1.4537587 3.793888 2.193118 1.628341 -1.1898321 1.0232527 2.540394 2.7079315 -0.046737432 1.384218 -0.18802378 -3.5843706 -0.5574693 1.2012074 2.9817774 -2.9060893 -0.8568411 1.2177976 0.052586198 1.7001215 1.3794516 2.0477257 1.6340587 0.20139341 -1.114649 3.257654 0.34005758 -3.5698092 -0.69994956 3.5621734 0.61558545 -0.26957732 1.2577021 -2.3402073 2.9095588 -4.5065813 -1.0851836 -0.8675458 3.512886 -0.4722824 0.30036148 2.1375234 1.7772074 -1.8681494 -0.84880394 -0.30177313 1.1132282 2.3645449 -0.11118254 -2.0907621 -1.5328498 0.68245316 1.4052429 -0.430839 -0.057313323 1.0831572 -1.4490118 0.6983154 -0.35632432 -2.9633327 -0.6550782 3.4494743 2.413228 -0.53790843 1.1025878 -1.583602 -0.60576 2.286263 -1.9833795 -0.54187584 -0.11293924 0.26895744 -1.2163422 -0.8726915 -1.5796707 -0.8326117 -0.045143902 2.2102485 -1.3178387 2.0490305 -1.2677826 -0.85224545 0.41782874 2.800473 2.9478755 2.3418765 -0.3806881 -3.2527976 -0.3118351 -2.2323198 -1.274563 -4.3676963 0.79408884 -1.2501242 -1.4298877 1.7042406 -2.004795 -0.39168537 -0.757349 3.4282303 1.2231684 5.5763583 -1.4330614 4.037548 -2.426848 -1.3424033 -4.659883 0.36315253 2.415547 3.9814532 2.0771194	3,3-dimethylglutaric acid is an alpha,omega-dicarboxylic acid that is glutaric acid substituted by two methyl groups at the C-3 position. It has a role as a metabolite. It derives from a glutaric acid.
11999968	-1.1414654 6.166254 -3.4436998 -6.941151 -0.4169669 -15.890935 -6.346585 4.443249 1.0890671 2.1193848 15.797329 -14.113838 2.8055027 19.13653 14.983503 3.793337 13.320803 0.8734703 -21.484064 10.050072 -6.65232 -13.655633 1.4463391 -10.813796 2.754497 -0.99574095 0.6622397 18.908451 -5.273144 -4.1195273 -0.17341992 -3.8723931 8.667128 10.691782 1.6286256 6.074367 1.6682191 5.4332037 1.723847 -4.151181 -6.3241754 4.740543 -1.0192196 -14.456315 6.150344 -5.373836 15.028052 -7.725719 5.026995 16.545805 11.615728 -1.1235859 6.4443455 7.297755 0.0047286376 6.1644087 -16.341928 -4.27927 -4.757728 -2.3578231 -4.5519 -6.9421864 -4.4166546 4.47603 -1.214252 -5.218128 4.715287 2.9665718 -1.3665354 9.770769 8.498527 -1.4694284 -1.8859882 2.505875 -5.131845 -10.895871 -15.934069 18.728065 16.599781 13.304554 2.2194989 -9.926371 -2.0978098 -0.62208074 2.913922 -5.3733854 -3.350266 -5.662229 20.909828 -5.8890266 -2.2524552 -10.969258 -2.427716 2.7448478 4.3402424 4.3761873 5.2959986 0.16633815 -9.990463 -1.2797681 3.9365714 -17.122341 -16.668028 -4.238723 9.337246 2.3571362 -4.982825 -10.321034 3.4373417 -2.9052134 -7.4914703 -4.0156054 -3.2308977 1.8539078 14.288829 -8.3373575 1.6058598 -4.2720065 4.0674214 13.613396 7.965807 -0.3958168 -10.425978 -5.8206387 16.479296 -13.920076 11.903546 9.970611 -9.781367 5.7841625 3.5211294 2.2619898 -18.694246 -0.6443423 19.953794 13.177254 -4.5010815 -6.7502303 9.591475 15.12043 -8.9395 -4.1400137 -4.3387856 8.245548 16.44522 -14.768149 -4.4892597 1.0599835 -12.819974 4.0674305 14.319293 -3.6594224 -26.90446 5.3303676 -5.2433677 6.8229656 14.489882 2.5226276 -1.0252284 -13.818681 -8.017315 1.0847421 -2.195574 -7.4331293 12.356514 -8.097868 22.065926 9.69605 -6.5993924 -10.79621 -2.2817464 4.283536 12.186369 -2.9981923 1.5147706 -1.6167287 5.978559 5.018207 -6.7304306 8.085438 6.900795 -4.363661 -20.032986 -6.469407 7.2216105 -5.556977 -10.216694 5.584463 -1.7547455 6.3049717 9.306477 0.012734026 4.169165 1.6110706 -14.686051 -0.77590126 10.8137865 -4.6856093 -3.2447374 -3.706967 2.6428342 -15.119504 6.889481 7.407404 -2.6403883 -1.8568908 -1.544687 -1.9689032 8.161808 5.855166 -3.9795997 10.278982 -0.64837784 -5.2630324 7.602494 0.91207033 -2.8716555 6.1716127 0.93964374 -5.557661 7.3449917 -12.614656 -10.969587 -0.73734134 -11.268006 -4.9192257 10.565668 -4.0382314 2.6611314 -8.743206 10.645185 14.30205 4.7137365 -3.6792 -7.9516754 2.2724366 -3.8823385 2.070972 -0.43633392 -6.875674 1.2627213 -10.128012 -9.335397 0.96015495 2.6697085 -3.9201481 4.7407966 1.1508676 -2.5632215 3.4865935 4.160176 14.370509 5.4360867 2.517936 -8.308262 -0.3829015 3.5726264 -12.527085 3.0832517 -7.9113255 -0.40046376 -10.30507 -9.059386 3.8030827 -16.366373 0.5081791 -0.41149542 2.1407797 3.8501127 8.586965 6.7197266 -6.649915 0.66548514 22.456814 15.997717 -6.728571 7.708379 7.9046254 2.9556608 -1.5494633 -19.65411 -12.640707 -9.92557 9.686448 12.649173 -13.4113035 5.167783 -2.489097 13.803027 2.6937041 2.0493937 1.5998385 13.157421 -2.181464 3.3607726 -10.599172 7.089363 -7.8489323 5.7388096 8.189073	7,4'-di-O-galloyltricetiflavan is a diester obtained by the formal condensation of gallic acid with the hydroxy groups at positions 7 and 4' of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a diester, a gallate ester and a trihydroxyflavan. It derives from a flavan.
54503904	-1.8394837 0.9799563 -1.4222153 -3.4011815 -2.2587864 -3.280668 -5.593926 -0.028123252 -2.2925496 -0.50868994 5.9275184 -3.1395388 1.532428 2.6784084 -0.0560461 -0.9320153 4.3424163 0.40018862 -11.54291 3.6205873 -5.0428433 -2.5081367 1.3293134 -6.524364 -3.1247656 -1.5602936 0.78237665 7.646756 -1.577021 -4.4048247 0.035768226 -2.6104867 3.9507632 8.110504 2.5414357 5.1972003 3.9655385 0.6841319 0.4755375 0.38822362 -1.8777212 -0.7262751 -0.33169848 -6.1113033 -3.6436253 -3.1199825 6.798958 -3.982673 -1.2622913 3.9046865 6.4427795 2.2204018 4.755426 2.4095104 1.1909224 3.8788886 0.060914002 -2.1339035 -2.617239 -2.239225 -0.09313978 -1.5398879 3.547937 6.0306945 -2.3018289 1.665409 4.3897395 2.7400067 -0.8815535 3.1446736 -0.28937614 7.808969 -3.9858913 0.14706355 -3.7963614 1.0145197 -3.55473 1.5319349 6.3834195 7.4226294 -0.78761274 -0.69496596 -0.6257742 4.275135 0.13511579 -4.193847 1.2477382 1.2309108 8.563402 0.6689209 -2.3859324 -6.4694004 -0.18821639 4.432462 1.3324397 4.469227 0.27303004 3.4133055 -4.221644 2.4535198 3.0816987 -0.3066312 -1.4822742 -2.0927043 -0.15338612 -0.31100166 -2.737343 0.8206093 0.10157153 5.4262 -4.157432 -7.811225 -5.232736 -3.9598343 0.69439447 -1.464719 1.7934481 3.8833709 -0.6383966 3.9614615 1.2425926 -5.08508 -1.4936254 -1.3137522 2.6509666 -4.9765005 6.9909477 5.2311683 0.3964736 3.6555772 5.0817776 -3.008316 -7.902967 4.448329 4.336584 0.69327915 -2.9520748 -0.48161858 4.852666 1.8513939 -2.575941 -1.7127668 2.4408042 1.3553344 7.1693196 -11.427153 -4.7723894 4.2039537 -6.852214 -0.3676048 2.492878 -3.9207299 -6.2597847 4.2142406 1.8191837 -0.2645956 1.8383384 0.78886986 -0.76653045 -3.8460658 -0.004031606 -0.4959997 -3.542931 -3.2692864 -0.20488763 -3.6857214 10.810335 5.496988 -3.342314 -2.6946874 -2.3931465 3.3044767 4.5389647 -2.4605744 3.0954738 -6.203079 6.372515 1.2317892 -7.075403 -3.3165083 6.2871733 -0.49852145 -1.5410712 0.41416073 3.9382513 1.1566302 -5.947958 3.1892705 0.2370876 1.7448566 7.78577 1.641001 -0.49728632 -4.3190765 -0.11640329 -1.3590637 1.8877848 -2.9743326 1.2309146 -1.2728795 2.5583396 -4.949825 3.4131715 0.8946273 -1.774234 0.57994235 -1.3846438 -0.90888494 4.669562 -0.4414283 -0.6637916 5.7819433 1.4289597 1.6102448 4.3636694 3.5903194 -4.2091994 3.846037 0.70466447 2.4572942 5.1334405 -5.5432887 -3.7316425 -2.187979 -5.1141725 1.5061402 1.7563214 -3.922277 0.8093516 1.1256799 3.229152 8.454032 -0.60878575 -0.50250906 0.022009224 1.127969 0.17532293 1.3740743 -0.661151 0.8817208 2.3723948 -2.198851 1.4389068 0.7122315 -0.9603191 -0.1054768 3.416426 -0.2617252 -6.4461675 1.067372 1.9239388 5.813195 5.980334 0.1175285 -4.9863033 -1.5446445 3.4556231 -1.9488498 3.258114 -1.7163267 -1.0121176 1.6770681 -3.971114 0.50426435 -3.3559334 -1.6147946 1.8295119 2.1595762 3.8372145 0.056210354 2.5137277 -4.5577235 0.7565998 8.022605 10.163111 -6.439424 0.7866694 7.3260827 -2.5303383 -0.79567134 -8.959578 -4.353711 -7.2020674 5.1084785 3.649218 1.7767394 -0.3452379 -1.6406646 3.181767 0.13586779 5.760428 3.8785682 6.0226073 -6.6821265 1.1963551 -4.9245214 -0.097926095 5.9835954 1.7309659 1.4207085	(1R,2S)-diclocymet is the stereoisomer of 2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide obtained by formal condensation of the carboxy group of (S)-2-cyano-3,3-dimethylbutanoic acid with the amino group of (R)-1-(2,4-dichlorophenyl)ethylamine. It is an enantiomer of a (1R,2R)-diclocymet.
24778759	7.557061 11.126955 4.994049 -12.881253 6.2094345 -11.44447 -6.2885194 10.119035 -9.715827 8.593635 17.152441 -14.496809 5.6312284 -0.35618863 -0.80721605 -9.446709 -1.1480043 11.027888 -22.753397 1.0886999 -8.791594 -8.92361 -0.39625192 -21.99067 -9.918581 13.555677 0.4470433 21.205841 -11.912559 -13.882784 0.5168161 -10.358842 -4.4641805 10.261387 17.965424 12.542091 -6.9941225 28.086271 -2.658364 11.810642 -4.6804066 -14.741057 -4.3503003 -7.6902585 -20.324875 2.3462353 -0.62654114 3.509602 -1.7626866 7.86215 17.452812 5.008779 12.931819 7.999528 11.71798 -15.562709 1.2747813 -2.131443 -1.793215 -8.617309 -1.902736 -19.609926 3.1001058 23.918514 9.17177 3.928252 1.3159937 -4.3265777 11.136424 -7.4786 0.7236773 -0.9906232 -11.8737 11.423052 -3.3685493 3.9347546 -9.41931 13.162489 5.0181756 6.9337697 -12.0384445 -2.1699324 0.23178574 13.326375 2.6737187 -0.98339933 7.267639 6.8748255 24.78278 -11.602519 2.0816777 10.263458 14.088653 -3.6211839 -3.1611378 -0.74646914 7.823021 -1.428457 11.332463 13.337865 11.766535 8.776189 -8.515209 -1.2999747 -19.988586 8.628022 3.558348 -3.6624513 9.151983 20.222422 -11.311582 6.644304 -20.436699 -4.2199197 6.492978 5.4227858 -6.532691 8.219071 12.142845 16.714178 25.407185 3.641941 -11.270866 -0.42680094 9.6212635 -37.24647 19.624939 25.75543 1.002143 17.424212 21.069185 -14.796954 -10.363021 9.402784 15.324743 -2.398061 9.827935 4.7477217 27.517178 3.447425 -11.65181 2.9127185 0.53745514 8.415979 23.886362 -30.78502 -6.3632245 23.871248 -17.50557 1.3293622 6.1656914 0.51837957 -18.490786 4.599896 -9.174991 8.730524 8.684506 21.92393 31.185114 -3.9981709 -20.04007 8.785593 -11.736138 -14.48023 17.58652 -0.50517803 11.184115 20.913414 -11.150411 14.6934595 12.237883 21.346916 -1.2638458 4.4332495 -4.497418 -1.3804114 30.84647 9.15616 -19.885918 -22.568892 2.5300317 4.1940722 -10.926092 -3.0219827 13.846981 8.20106 -7.228818 2.5834985 7.8661623 14.758787 7.3832426 27.92741 -2.8899255 -3.0933797 0.355636 2.7134216 5.0809336 12.027126 8.174543 4.575903 -14.169194 -1.9708488 6.7611256 6.1522284 6.4983 -10.716486 1.8175569 -1.776997 3.5490623 2.9215832 -10.229398 -1.9784557 8.566211 -17.1342 -1.463812 -0.67086935 -9.191457 -1.8506417 20.421007 -5.871045 -6.718374 13.744906 -12.166123 8.078499 -33.604244 2.3685458 -11.945401 -0.067744315 -8.680779 12.161035 5.7541776 7.918353 -9.084327 -11.665394 4.160807 0.6877895 23.127985 -2.6776035 -12.101421 -1.6616645 -2.0520399 -3.235675 7.0897574 -7.3145857 7.1071367 6.5969086 1.9965898 -2.6710203 -5.9535623 15.754207 10.081032 1.9400709 0.26151377 2.4247499 3.4040751 -4.903065 11.871596 -14.578978 -12.265753 -9.562624 6.203705 -11.057783 -2.4771256 -10.862829 14.785431 0.5284848 3.3470526 -10.905014 14.357072 -7.0996127 -10.394281 -5.91 6.006572 4.119383 4.341773 23.714558 -6.3449025 -9.634279 13.913622 -8.161415 -7.698687 -1.4974177 -9.431561 -2.553789 15.855781 8.647798 6.210816 -6.1474423 10.801742 9.619814 16.852232 6.447148 11.60501 -3.7946484 10.80584 -13.405923 4.4516773 4.01012 7.4805784 11.036785	1-[(2Z)-hexadecenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (2Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
6992567	-0.59732234 3.020778 -1.3782468 -5.303446 -2.7081423 -6.2062473 0.6917827 2.0994856 -2.5597203 -0.08336984 2.3249009 -6.94765 0.17057356 -1.3715838 -1.9835751 -3.1276126 -0.66043466 -1.3592408 -6.355822 3.64529 -5.808239 -4.6686482 -1.7807859 -5.0962906 -3.0619152 1.3322407 2.280435 2.6632943 -2.7114258 -5.0882607 0.3003947 -2.275681 1.0126793 6.1456957 3.313628 4.304025 -1.4431748 3.2675385 -0.033038937 6.7662563 -1.9018174 0.5656383 -1.7748623 -1.660455 -6.8312364 0.38253805 0.3493486 1.9420866 -1.9774597 4.401666 4.058061 2.0530546 -0.20854907 3.7572591 3.268055 0.6192705 2.9465125 0.7860739 0.12637642 -2.5602872 -0.62890226 -4.958957 5.141422 5.4690022 -4.6886854 3.076581 4.3899093 2.9522676 0.34740824 0.42226064 0.90561295 5.3805194 -5.936581 -1.2492545 -2.7342877 -1.3297834 -3.7605734 0.7619687 0.73389626 5.5900655 -4.893924 -2.7096589 -1.966546 4.828119 3.3975422 -3.5058062 -0.811143 3.7074487 4.744458 -0.32328987 -1.5668455 -0.1171312 -0.7510464 3.663487 -0.94361556 2.8780646 0.6787193 -0.018374875 -3.2646163 1.1006703 2.2354782 0.39676964 -2.6570468 -2.8943808 -0.99086994 -2.1428561 -3.5591562 0.34596345 -1.596007 3.258269 -2.8949218 -3.5726998 -5.1199346 0.36376855 0.1695832 -1.4023051 2.3132782 4.3462353 1.7006129 4.632646 1.4046222 0.26176196 -3.7670317 -0.65344524 1.7642207 -4.243416 7.062506 6.7588124 -1.3442967 0.12294735 6.8877006 0.5190929 -4.597173 2.9172082 4.5174747 -1.0094965 -1.9211136 0.79567754 10.07265 -0.6462456 -2.075117 -1.1813982 0.28751588 4.0534673 6.3369017 -8.403503 -2.8643327 3.1492393 -3.315994 0.28578752 0.62517816 -1.6572883 -5.522592 2.7148528 0.517338 -0.00157433 4.7954187 3.328692 4.9048085 -2.2676425 -5.740351 0.44081968 -1.4939934 -4.498199 0.23634328 -4.702308 7.9749765 3.1472564 -2.8636107 0.57012373 -1.4206126 4.419155 1.7128018 1.4347234 -1.4065946 -2.4470491 8.678438 6.357045 -6.7486463 -8.403633 4.1807055 -2.0469735 -4.4002886 2.7019029 4.9478273 3.154054 -2.7198534 1.0834537 2.8605635 4.2814913 5.451074 5.146063 2.3988023 -4.5095887 -0.8040667 -0.058373734 3.0583081 2.8132658 1.6927663 -1.8344489 -4.1697607 -0.28806525 1.3873425 3.5918448 -1.2686379 -1.3997338 3.9526591 1.605725 3.5293972 2.5035255 2.0133886 0.20792332 -0.3140605 -0.6107566 2.8288286 2.0230625 -4.7534275 -0.4260394 4.2108836 0.6014537 -1.1655697 2.2812707 -4.00233 2.895948 -7.5061383 0.692571 -2.8470557 2.9382377 -5.178144 3.9614987 0.8663537 3.4124422 -5.4283304 -3.1554284 2.5535765 1.5534339 3.261773 -0.205852 -1.5138217 -0.6227999 0.6579859 1.4179449 0.034570664 -0.044606805 1.0953004 -3.1935892 -1.2575893 -1.0029674 -3.7375324 0.31635174 5.421417 1.5311252 -1.7585479 2.59879 -2.058684 0.31843087 4.98227 -1.8734628 1.1998273 0.41529348 0.35356468 -4.3410206 -1.2136807 0.9936479 1.069144 1.7122134 3.292361 1.1989249 3.8307233 -3.5585606 -1.890277 -0.3457229 2.2372568 3.065476 4.75667 -0.49869993 -1.0066056 0.28462046 -2.1140716 -1.7873738 -4.8639045 0.9207479 0.8450208 1.8505827 4.828411 -0.89042425 0.006891221 1.146353 3.3304636 -1.0754392 7.911996 -1.8983014 4.348823 -4.247991 -2.6169667 -6.2568483 -0.36621466 -0.010542892 3.6241949 2.4502985	Glu-Val is a glutamyl-L-amino acid that is the N-(L-alpha-glutamyl) derivative of L-leucine. It has a role as a human urinary metabolite.
135912260	0.84305525 5.0852113 -0.99944675 -2.8381255 -4.184942 -7.1682816 -2.8042152 3.4552095 0.05863428 1.6771879 5.1619515 -5.1147046 2.2357044 4.1371264 0.7664043 -3.0630734 2.7656448 -0.19187635 -8.042886 3.690522 -3.9596238 -6.4035273 -1.027713 -6.907366 -2.9285028 -0.7714187 3.1562936 5.905758 -3.2129707 -4.966254 -3.151237 -3.2353168 3.1843474 4.696908 4.1860995 6.0677314 1.3333741 2.9842265 1.4874289 4.924898 -0.7477915 0.6009872 -0.3882147 -3.7097523 -0.66483545 2.0775933 2.6289275 -1.5015395 -2.05452 -0.26541948 6.821582 -0.44731566 0.9211927 5.3196573 1.5551355 -0.43666175 -1.9019133 -2.640385 -1.5715773 0.18314837 -0.48457897 -0.065627456 -1.3381685 0.76921064 -3.5789216 3.3840363 2.3309538 3.9751918 0.91760546 -0.41077897 4.9938803 2.1980448 -4.8257747 -3.0054631 -4.307034 -3.2827096 -6.2575626 3.3407145 5.4820933 6.183981 -1.850787 -6.8364034 0.18851045 2.1750484 1.129167 -2.4441905 -3.8435717 2.4568186 2.3161361 -1.5801907 -2.2166202 -0.46485996 0.628826 2.307312 -2.0804813 1.2298647 2.3660674 -2.8302507 -5.260771 0.0041422993 1.8632098 -4.6215386 -5.980641 -3.1138396 0.9081266 -1.4057065 -0.2929041 -2.0299442 0.47164455 0.8515936 -0.72288847 -1.7176942 -3.796321 -2.796306 4.375144 -1.0766132 1.3668289 1.4953811 2.7532086 5.3503327 3.9221494 -2.9481745 -3.3074262 -4.060629 3.3494458 -3.6824625 6.622291 4.2918897 -1.3966228 1.4849772 3.3910573 -0.14307208 -8.196892 2.1287324 7.6620955 2.9032066 1.6270784 -3.0674796 7.7912083 5.8743787 0.6162802 -1.9504801 -2.093304 4.8491096 6.6198397 -5.81502 -2.4550047 3.647204 -0.827836 -0.6048945 1.970994 -0.32001784 -9.785069 -0.902594 1.3007399 -0.73841083 5.658283 0.44138008 1.7793422 -3.6086872 -5.1628156 2.5145016 -1.3489481 -1.9885548 4.415504 -6.1965675 6.890707 4.231029 -4.331657 -0.9526826 -0.99985576 1.8833528 4.1619024 -1.3751063 0.97846764 -0.45954305 5.283758 3.5962474 1.1491033 0.15565112 3.966734 -3.0809755 -6.418156 -1.1437107 1.104693 -3.5230782 -6.6447783 2.5567727 0.38596812 -0.20579532 6.470205 3.6198018 2.331054 -0.08515831 -3.743291 1.577544 5.918765 -1.807989 -0.5723849 -1.5372545 -2.7687778 -3.501031 1.380877 4.571008 -1.1519707 0.6027864 3.771431 -2.6724584 5.5339575 2.4442093 0.22868983 4.1010447 2.5759897 0.3552435 7.113421 -1.339389 -1.6969641 -1.516853 1.2246697 0.02685644 0.2860036 -1.0294776 -6.4331036 1.3512207 -5.6316767 0.020680577 3.0249038 -1.4957149 -0.5514023 -2.8421905 0.5751235 5.208957 -0.49972042 -1.6129768 -0.76777804 -2.0713918 0.117240354 -2.1253843 -0.029934179 -0.9674455 1.656409 -3.8888261 -3.5412674 -0.650792 1.568557 -2.9796937 1.820285 2.8172076 -2.0726466 0.67241335 4.881435 2.5821867 0.06102299 1.7314944 -2.689014 -1.079544 4.2877192 -2.9435759 1.784625 -4.4946885 1.3926213 -5.9229794 -3.4481077 0.43453416 -5.5301647 2.2494502 1.6401378 0.8050128 1.447906 -1.0077453 1.0756309 1.1509328 3.3597314 7.27747 2.368842 -0.15662043 2.6794462 2.1790974 -0.9905664 -1.5266404 -6.3681645 -0.12037336 -1.4187114 1.5874417 2.4637325 -2.448833 1.1901181 0.2956795 2.4504123 0.9295126 3.7986884 -0.09635255 3.6163285 -2.3840392 0.6653292 -2.818959 0.7345667 0.14216885 3.6346774 3.351715	5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate is dicarboxylate anion of 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid.
5424	-0.7903595 2.5424871 -2.929374 -2.9145684 -2.1202478 -3.4285507 -0.3701206 1.4607613 1.3487344 -0.057371702 3.6421573 -4.3417177 0.83625066 6.0473714 2.275583 -0.6327839 3.8801522 1.9292766 -7.6799316 0.84836334 0.78330773 -5.0831757 -0.36777306 -0.8725593 1.2344898 -2.436215 0.8886815 4.0791593 -1.6546816 -1.6755588 -0.61339223 -0.629192 0.9542536 2.1133606 1.632864 2.907145 -0.11856016 -0.16685292 0.31491664 -0.37912136 -0.2855424 -0.4909272 -0.27621832 -5.0638747 -0.22715281 -0.6730561 2.230425 -0.99343956 0.49786556 3.5080562 3.3970268 1.335393 0.2587716 2.6412215 -1.7753797 2.0036285 -3.3150868 -2.1372833 0.31728286 -1.0399063 -1.605054 -1.0304255 -2.2053685 0.5435019 -1.4726458 -0.043527782 2.2059176 3.7552881 -2.457725 5.373643 2.1431239 -0.4713365 -1.2219481 0.45687294 -0.53177106 -3.9175406 -3.3779092 5.093392 4.730543 6.1730247 -0.4777104 -2.2425723 0.028240055 1.6114526 -0.4006356 -0.11810051 0.83474135 -2.2797117 5.51943 -3.60828 -0.032785952 -2.1719584 -0.7500112 0.15050223 -0.8287249 2.2960799 2.4715726 0.8680281 -2.0712214 0.5851897 0.9036802 -4.553223 -6.6816387 -1.401482 4.6410375 -0.5169437 -0.46032664 -0.5099628 -0.109250925 -2.207202 -3.0834563 -1.7736981 -0.7101097 -0.83257025 4.147202 -0.3718338 0.3705961 -2.6536503 1.2740164 4.7936516 1.3794377 -0.5914911 -4.5334353 -0.99800855 3.0113182 -2.8537939 3.1843584 1.5104507 -1.5950556 2.5095155 2.5605083 0.120896816 -3.9051223 -1.5595922 7.7160697 2.2346926 0.7843916 -0.6376277 3.047295 6.2921124 -2.7150376 -1.2632283 -3.49655 2.2602906 4.17113 -2.3529613 -3.2916975 0.59220165 -3.744341 -0.63385737 4.778213 -0.51125425 -10.183909 1.9492488 -1.6923659 0.5481243 4.9603024 1.5683368 -2.5709343 -3.742942 0.07133724 2.498258 -0.97199726 -1.6794858 2.8189938 -1.8974977 6.9192533 1.7012489 -0.7327353 -4.712335 -1.0620958 1.9657482 3.2576134 -2.607992 -2.266855 0.12521768 2.577877 0.6309869 -1.079176 3.138461 0.4460045 -2.5386002 -5.7077484 -2.5506182 0.2507542 -2.1035604 -2.6440833 4.0501285 -0.7007103 -0.56804264 1.0242968 3.1640184 1.927284 -0.84933466 -3.849914 -0.077731 3.7943757 -1.2854913 -0.48641688 -0.5794066 -0.50635064 -6.5853844 0.9597216 2.6788847 0.15191102 0.8871869 0.09743622 -2.6549137 3.1514778 0.9857276 1.0680397 5.1852336 0.47607815 0.12112579 1.1804184 -0.24267587 -0.5054189 2.2703958 0.3922377 -0.790205 -0.4738357 -3.451676 0.67374146 1.6737534 -3.0461469 -1.7508744 3.4669986 -1.8651372 0.9055207 -3.8425026 3.0337353 2.7157571 2.0053368 -1.0700939 -1.2985268 -0.3037039 -0.7901056 -0.33517265 0.7825519 -3.3658876 -1.5523638 -3.7452192 -4.1374764 0.032916643 1.8415625 -2.4986327 0.788958 -1.0939903 1.0178249 -0.38721794 2.3341668 2.577074 -1.060149 0.9078223 -0.16333775 -0.30001855 1.761376 -3.453241 2.1904707 -0.7474232 -0.106549546 -5.668757 -2.661021 0.77307504 -2.019932 0.40845123 3.7303026 1.982547 0.47118688 0.9603903 2.2806435 -0.8814875 -1.0469855 7.023573 2.2908785 1.2720025 2.419924 2.0238748 1.082694 -2.3231301 -5.52083 -3.6125925 -2.5148056 2.2386844 4.767393 -4.536811 -0.13771099 0.85126805 5.317181 1.6721456 -0.5399717 -0.20563349 4.404417 0.50768906 -0.25630832 -5.0619164 4.1697235 -1.2241235 2.0999875 3.6897082	Tetrahydroxy-1,4-benzoquinone is a hydroxybenzoquinone in which all four protons of the benzoquinone structure are substituted by hydroxy groups. A systemic keratolytic, it is normally supplied as its hydrate (CHEBI:137471). It has a role as a keratolytic drug.
129626654	1.7602379 4.3664017 1.7443621 -4.2378407 0.49227893 -5.3991365 -1.6977785 4.283464 -2.8009677 4.6398315 3.8193517 -7.0814757 -0.43216538 -0.4475081 0.09155769 -4.5349064 1.1322545 3.4657364 -10.030444 1.627003 -3.2148333 -4.5724382 -3.0765164 -10.002691 -3.5832906 7.056718 1.1814018 8.741915 -3.7119324 -5.6758466 0.40938446 -3.7931905 -0.106314436 5.617977 8.69462 4.05418 -4.2476964 11.274391 -1.4921906 4.4540358 -2.8227365 -4.9474382 0.32881504 -0.8015818 -8.263853 1.204715 -1.4368832 3.3318906 -0.8930644 7.0765157 5.017957 2.2770596 5.780606 4.7862697 4.4121733 -4.896298 -0.18925634 0.06371461 0.4493744 -3.0337615 -0.093359336 -8.2840805 0.34325308 9.5013485 2.466977 -0.84387124 0.96330553 0.41407055 3.264305 -5.048415 1.1736354 -0.19985628 -3.9805965 3.8666933 -0.66322947 -0.71034557 -3.0234818 7.0040154 0.8631141 0.95360816 -5.0063457 -2.5160925 0.27015868 5.5187206 2.1167116 -0.12097162 2.4811218 2.2385786 8.557693 -6.111727 1.355794 4.9914184 5.6969337 -1.1889957 -0.5432298 -2.0004683 1.2597393 0.14809313 2.598044 3.5341253 3.87701 2.2715383 -6.491542 -0.7633658 -4.8698287 4.9239173 0.8915459 1.1665529 3.8958004 6.8996873 -3.9946947 4.359529 -6.483444 -3.0042486 2.2118318 -1.7646015 -2.204058 3.6038153 5.066038 9.465124 9.760952 3.3422394 -5.1083164 -0.5301866 4.462134 -14.220418 7.999077 9.030007 -2.7484636 6.416516 8.544628 -5.4136786 -4.5654407 4.5036545 8.637888 -1.3655375 4.616073 2.275618 12.551728 2.8247557 -5.5039096 0.7184516 1.7384331 5.6315103 10.501486 -11.804713 -5.365719 10.422718 -8.222138 1.3392724 3.193154 -0.5884077 -7.874783 1.838389 -3.6047246 4.0614944 6.301213 8.9319725 13.940623 -2.0725958 -11.522041 2.0418882 -4.6532707 -5.841328 6.266279 -0.12365807 8.128103 8.579345 -4.5389113 5.3999248 2.9691436 6.223422 1.122008 0.427805 -2.6413364 -0.0024185367 11.359563 5.4163256 -7.760391 -7.351467 -0.33349967 1.0730835 -5.490324 0.8289655 5.8925366 3.0988607 -1.1496879 -1.389734 4.1758065 5.7863913 3.148966 9.532357 -1.651907 0.8617034 -0.34846687 4.2907286 2.0694394 4.9404125 4.7574863 1.8162171 -4.9387016 -0.64776355 3.371922 5.0540204 2.5547788 -6.403101 0.23831871 -1.4108683 -0.009918928 0.51436365 -1.7927078 0.31728396 2.8875854 -9.118197 1.309048 -1.3510609 -4.3947716 -2.697357 7.052361 -4.2934666 -2.8524199 4.865657 -4.8506784 5.8168526 -13.671923 0.5648201 -6.3401294 0.998575 -3.8126142 5.526364 1.148207 0.8842022 -3.0914075 -2.8365352 -0.25957677 0.41745114 10.600316 -0.3146068 -6.097186 -2.24407 -1.508889 -3.2574785 0.24696963 -1.7177749 3.0652084 2.5813203 1.4903071 -2.5316744 -3.7745333 5.8792367 7.2309947 0.30411726 -2.4347968 2.7412362 2.9567394 -1.2746886 6.579254 -7.6723986 -7.915518 -4.522453 0.1903868 -6.6087103 -0.6963605 -2.2325819 3.0202694 -0.31273082 3.8712904 -4.5012617 7.049937 -2.9901688 -5.222016 -1.1259366 2.2667272 1.6604277 3.0141013 11.185037 -2.3511546 -3.921686 4.7838483 -3.3895264 -4.8448987 0.5222694 -1.0801806 -2.362905 7.1345887 0.7386574 -0.7896944 -1.8922172 8.436539 5.4457836 5.8899426 0.08072132 6.754222 0.047438443 3.5780108 -6.1748495 4.283071 -0.39909765 4.192055 5.141291	9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid is an octadecanoid that is 9,10-epoxy-(12Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an octadecanoid, an omega-hydroxy fatty acid and an epoxy fatty acid. It derives from a linoleic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxy-(12Z)-octadecenoate.
135103	-0.860319 3.3782914 0.4627924 -6.484658 -0.8662251 -6.4193053 -0.29182157 2.8043976 -2.2756326 0.7769924 2.9405384 -4.6253996 0.1964122 -3.2252815 -1.3592844 -2.9676428 -0.52699476 -1.2723275 -6.5238795 4.011584 -5.2283206 -5.497115 -2.6593385 -5.1784873 -2.093298 1.781124 3.8871734 1.6418097 -2.424706 -5.670702 0.53661966 -3.166126 0.07887167 4.8759265 2.9365478 4.070143 -0.8469398 4.5166454 0.42971128 6.4996552 -2.6652029 -0.17168108 -1.2418863 -0.90498984 -6.1780915 0.113019824 -0.044705212 2.2288818 -2.341186 5.199283 4.365938 2.2413626 0.6777214 2.6202292 3.8421679 -0.29240263 3.4145358 1.7877481 -0.4179958 -2.9067585 -0.12529266 -2.7944624 5.471196 3.4952538 -4.4301157 3.0451543 4.2939987 2.4676726 -0.4768077 1.2837819 0.80036056 4.3265867 -5.213973 0.08928731 -3.2634254 -0.96854687 -3.4521759 -0.3447178 0.29008776 4.383683 -5.957319 -3.8242044 -2.5140195 4.242893 4.100294 -3.2195113 -0.62025553 3.6008365 4.510095 0.26847708 -1.0983864 -0.39609602 -1.2724288 4.544872 0.056697875 1.8223792 1.3693048 -0.4468639 -3.273564 1.0990704 2.6244042 1.2354696 -3.0484905 -2.7181377 0.029615998 -3.0042932 -2.8568082 0.5901583 -1.1195298 2.9779663 -4.111013 -3.0815876 -3.653181 0.70805275 1.737842 -2.0409582 0.80099446 3.6825552 0.66729975 4.190421 2.0750408 -0.65672475 -3.6012447 -0.6367155 1.9569659 -4.0869794 6.6807866 6.511588 -1.2038708 2.010004 6.258365 1.5141737 -3.9879363 4.986085 5.010473 -1.1456611 -2.1163151 -0.5102968 10.069575 0.063864976 -1.003729 -1.9624733 1.4146297 4.1299047 7.1103363 -7.6788936 -1.8863276 4.4997773 -4.2578344 0.27013576 2.3651998 -1.0083771 -3.2377594 2.227159 -0.4710475 0.2736555 5.856184 3.3480859 4.9950166 -2.6533763 -6.436526 -0.33242238 -2.65583 -3.9850388 1.4701943 -4.9013295 8.106406 2.4450667 -3.9479012 0.36628997 -1.7092605 3.3364518 2.3626695 0.9845472 -0.7089542 -2.0635853 8.472898 7.1108785 -6.842975 -7.659798 3.762799 -2.0355062 -4.177376 3.0826426 4.0172586 2.4726582 -1.3084227 0.7507559 2.4670525 3.5772038 5.4442463 4.4595375 1.8725157 -2.9836028 -1.5842408 0.5339033 3.0419016 2.5568452 1.1373541 -1.6215744 -3.616629 -2.0981731 1.9903634 4.141576 -1.2444514 -1.7662948 3.1420465 2.2594776 2.9075418 3.2888145 1.5178955 0.050545484 -0.097332284 -0.48185936 1.7480044 2.7105317 -5.547508 -0.010852672 3.2967856 0.36356747 0.043321565 3.135103 -3.34974 3.1775343 -5.973983 0.6302907 -2.0689912 3.3036025 -4.569404 2.9060724 0.25044024 2.2423866 -6.0875044 -2.669448 1.8078433 1.4280412 3.0220501 0.09362883 -1.5231956 0.15657988 2.3340585 0.8539698 -0.16788489 -0.5352158 2.3453932 -2.6553125 -1.1814926 -1.2067008 -2.9965346 1.5376674 6.0551953 2.5707269 -0.7317418 1.93623 -2.0673046 -0.6045225 4.8835745 -2.5291984 1.7228156 -0.03356135 0.33981907 -4.993192 -0.44730917 0.23697028 1.30159 0.26958123 3.1470666 3.157728 4.43581 -3.43014 -1.4139714 0.71992075 2.016941 3.0591364 5.538241 -0.6117577 -1.2571943 -0.61374116 -1.5357282 -0.6789966 -3.8768988 0.70379966 0.5143202 1.4828082 5.522951 -1.0719932 0.36585945 1.5022365 3.1281838 -1.5884252 7.967755 -2.9980679 4.736764 -2.6073713 -1.7604003 -6.2900233 0.15613395 0.3489647 4.0131154 2.4358177	Ala-Gly-Ser is a tripeptide composed of L-alanine, glycine, L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-serine.
50909834	0.9787817 3.3812873 4.464586 -11.168877 -3.2532258 -11.645898 0.15122212 5.503707 -3.9690218 2.3248837 7.086088 -8.392286 -0.1027807 -6.0210404 -4.690504 -6.566503 -6.2747407 0.22954157 -4.1693816 2.0743582 -12.565746 -9.096434 -7.1169276 -9.589331 -2.8649964 5.6665254 6.356049 3.1942174 -3.3506238 -8.686328 -1.7558669 -10.012447 -0.4605722 6.5766993 5.5227613 4.273373 -1.2283453 5.5411215 0.7630264 13.429086 -3.9950325 -6.9138446 -1.1330062 -0.28883314 -9.141913 2.5363467 -0.005886048 3.3584068 -5.534591 6.8060136 11.240121 1.4843221 3.5731735 5.9419384 7.395327 -1.6891 6.2481437 -0.34518287 -2.3351362 0.1959691 0.39873704 -3.7128153 5.109123 3.967977 -5.0260477 5.644898 5.388119 0.6694751 2.8891153 -0.9900434 1.6586962 6.3138227 -8.024221 -1.1659013 -7.7816706 -0.5927548 -6.136575 -2.1527646 -1.1230512 7.0946302 -8.782272 -7.4963355 -3.014057 4.4653053 5.486466 -5.485136 1.2292104 8.719732 2.1079278 4.2369084 -0.8242123 2.7055085 -2.049417 3.656417 -4.8223977 3.0996225 1.7054853 -1.1713566 -5.24695 1.2820896 3.4021235 2.5438383 -5.715468 -5.738533 -3.2090259 -3.549553 -2.5971656 -2.5252798 -0.8172383 6.562257 -6.3538704 -5.245764 -6.0950313 3.4842973 4.612194 -2.104739 3.1730843 2.3760006 5.74015 5.256402 7.89215 -2.0256782 -6.1743183 -2.5115616 2.4357452 -8.082343 11.180544 13.432167 -0.3073631 0.68629915 11.657856 -0.14139098 -7.2445135 5.790132 4.8304152 -0.48440957 -0.12848274 -2.4927094 14.762143 -3.2889543 -1.2017474 -2.6951783 3.9608953 10.506607 10.106378 -10.117803 1.3962091 5.6788874 -3.6185162 0.797431 0.5870088 1.8714668 -8.045338 -0.6053004 1.4186518 -0.7996156 8.773089 3.6405776 6.824088 -0.7742554 -11.427966 3.2587683 -2.484981 -9.328681 2.4880393 -10.876338 8.883862 3.8768508 -8.587321 4.426186 -1.1876502 7.3289213 0.20573464 -0.009159982 0.9141068 -5.029424 11.942935 9.1188345 -7.920098 -16.322542 9.921844 0.3961292 -5.678709 4.8890824 4.1237783 0.6130612 -5.1154447 3.080953 4.8929353 8.749811 8.96533 12.863022 0.4656658 -4.386484 -7.7435694 1.610551 2.0147996 4.7446723 2.2642748 -1.436577 -8.969619 -1.4464078 3.167461 7.0145097 -1.5816867 -3.559845 6.4052744 3.6752741 4.9011374 6.022724 -1.0656925 -1.8315055 -0.64688694 -1.8693693 3.229727 2.3040683 -9.651512 -2.0570283 4.5263433 1.5266845 1.4254755 5.472171 -5.6283517 2.799982 -12.6496725 -0.44648796 -1.9615002 1.4289509 -9.020002 6.8536673 -1.2042447 4.4300494 -9.182016 -4.1974797 6.518787 -0.35203198 7.5337033 -1.5242372 -0.04467225 3.4200907 6.515802 1.2454624 -2.352892 -3.3835 4.214534 -5.1758595 -2.3241472 2.6195662 -7.1410217 4.134151 9.260852 4.228139 -0.3100785 6.3054056 -3.5634813 -0.10161477 8.924578 -7.4314747 4.286823 -1.6146872 3.3930032 -5.8163195 1.1862539 -0.51074034 2.6216717 3.508721 3.4771733 3.0306258 10.86404 -4.3519745 -3.3282006 1.1875718 6.0929604 7.8961997 9.689026 -1.531023 2.6338859 0.33479294 -5.170925 -3.4835148 -5.8523746 0.41648984 -4.823373 -0.006434709 9.525957 0.57708883 -0.7284648 0.9050716 5.09996 -0.83776957 15.7893095 1.8874922 5.9950953 -6.122002 -2.4881334 -8.40251 -0.45827237 -0.093695715 8.668932 2.7918751	L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-) is a peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid.
6736	-0.97997594 3.1840863 -1.748168 -0.33042932 1.1781216 -3.1046567 -3.3212926 1.3511459 -1.7083335 0.49564368 2.0954456 -2.017187 1.4847264 4.93456 2.513653 -0.7509021 2.0906155 0.9075116 -4.427162 2.8764672 -1.5855246 -0.4870023 0.5675029 -1.838959 0.1748029 -1.1268772 -0.7822809 3.3864572 -1.2911253 -2.3250165 -1.6718701 -0.3139857 1.5958723 0.86701095 0.18726121 2.6970315 1.468537 1.8654271 -0.9304007 0.39526752 0.27529594 1.6279145 1.4323206 -2.3365192 -0.8811239 -1.2332128 3.9898205 -0.98920214 0.67624193 1.507027 2.3904052 -0.20033722 1.5918447 1.3091353 -1.7990639 -2.2530403 -1.474559 -3.8397584 -2.688757 0.04404246 -1.4839641 1.0369679 -0.25217304 -0.13818845 -1.8400364 1.5829539 -2.5963168 0.77040094 -0.5512563 0.1805529 -0.27037564 2.229544 -0.6818775 -0.83518684 -0.597152 -0.22721186 -2.3420641 1.7897931 2.7421653 4.580959 2.260151 -0.11794363 1.3030728 1.0756404 -2.6456409 -0.08883178 2.247487 -2.0204482 1.9698194 -1.1283247 -1.2496222 -1.5256778 -0.5480279 0.65816367 0.43977714 1.2522593 -1.0245534 0.7041864 -4.25444 -0.43965825 -2.8842058 -2.469057 -2.686288 -1.322868 2.92459 -0.2187606 1.6671412 -3.8319938 0.48868 0.7643049 0.014918432 -3.2851946 -2.2646499 -1.2222135 3.9740653 -3.0098352 3.6797345 0.75922465 0.31838158 3.2272704 0.93092704 -0.17148472 -3.2154927 -0.44826075 4.3310666 -3.8871312 1.9647554 1.6644967 1.1842402 1.8188943 3.9494538 -0.41537425 -4.2274027 0.7137589 3.4315796 1.7174745 -0.87283254 -3.9539661 0.4653492 5.1263523 -2.125532 -0.36234444 -0.7409706 2.4536345 5.910444 -2.8283143 -0.23493536 0.5451418 -3.568307 1.935761 4.003208 -1.2769297 -7.7661405 0.6251811 -0.4792898 -0.82366127 1.8214855 -0.59905267 0.33496732 -5.0148225 0.34837836 0.79743683 -2.212449 -2.4005413 2.484149 -2.510345 3.2627718 2.0442502 -0.8404073 -1.5987957 -1.865746 -1.035587 3.17103 -1.0620841 2.1452162 -2.2897167 1.135804 0.50754833 -1.7247397 -0.6618893 5.5170865 -0.3130892 -1.3393699 -0.67945075 2.7203653 -0.89926517 -4.391797 2.1972294 -1.6566014 -0.095007986 4.926511 -1.0318766 -0.7578062 -1.6159496 -3.331316 -0.32164752 2.0228596 -1.1410185 -1.1888463 -1.1307582 1.1460972 -5.822832 1.6260856 0.36393476 -0.32821912 1.2372582 0.6788668 -1.1696749 3.7242966 2.3837113 -1.0606241 4.91326 0.4770755 0.39871603 3.4900453 0.06492942 -1.475365 2.1906016 -1.5453465 -2.3202987 0.7978954 -3.9697328 -2.6331434 -2.4598238 -4.362458 0.0040833354 2.9389167 -1.8664727 1.4607064 -2.328087 0.83567977 4.2882047 1.624344 -0.8224643 -1.7626026 -0.8183696 -1.1380808 0.29796895 0.9069215 -0.32204416 1.3208236 -3.1186125 -2.125309 -0.39029694 -0.7768118 -2.1850126 1.2630907 0.899184 -2.0690258 2.4268327 0.40586233 3.373106 1.3749366 -0.9797218 -3.0462835 0.44892663 1.6868514 -3.3167999 1.0829222 -2.9781113 -0.46804726 -0.23007236 -3.8705535 1.5339746 -4.3302164 -0.2196579 -0.5479209 0.12492001 -0.58645487 1.8596399 1.3309561 -0.7617304 0.21983588 4.458023 4.6797833 -3.1169965 3.1958597 2.8641973 -0.07053281 -1.5892272 -2.6829708 -4.402191 -3.3848062 3.7383764 1.1771376 -2.8946095 2.089605 0.35613137 2.7665482 -0.9355673 0.81257755 1.2301362 3.528405 -2.22171 0.67248416 -1.2880714 0.12145373 0.5898 0.029346617 1.6160419	Skatole is a methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of L-tryptophan in the mammalian digestive tract. It has a role as a mammalian metabolite and a human metabolite.
6438398	9.432448 8.244356 1.2575915 -12.075082 -3.5493822 -5.457936 -9.679095 6.2293053 -9.939722 9.957879 18.094606 -12.731257 8.001971 5.3314285 2.2962837 -8.888559 7.4037123 4.9392605 -15.869497 0.676514 -4.0879536 -8.470847 -2.963243 -15.9926 -8.430617 6.5692325 5.533176 21.719559 -7.8433948 -11.629289 0.46206227 -2.6479015 -2.4926333 7.6805234 16.546505 7.594681 -1.2685027 12.520666 -1.0653318 6.6570787 -1.1481056 -6.809562 5.007625 -7.4453163 -8.8339205 2.1304495 -1.9838438 0.28520808 -1.308415 4.483578 12.98415 1.4749998 4.6724854 7.925156 3.8585255 -4.050123 -1.2213268 0.67333657 0.792483 -3.635992 2.5061076 -10.358168 -2.3797278 17.950565 3.2461927 2.906387 0.79538697 0.8025745 7.4887834 -7.306105 4.0489826 -2.0816367 -12.9786825 3.1869884 -3.3503249 -1.920412 -6.822314 13.039493 6.7743473 5.019996 -9.931073 -2.458111 -0.5628187 13.532552 2.8947632 -1.7056994 -1.445158 -2.567599 18.949663 -9.101056 3.3004825 5.501053 8.549352 1.9778897 -0.06221672 1.8543705 2.847256 -0.41148806 1.836603 7.056473 8.407839 -4.361476 -8.9120455 -1.1159432 -9.060783 9.340024 -0.6622944 -3.6397495 4.441539 11.166198 -6.617803 8.900569 -13.982319 -7.6936536 2.832383 -5.10021 -4.2054906 6.5582676 8.723564 17.286352 14.703969 2.6438928 0.8282398 -1.0845997 8.727681 -23.638763 12.904536 11.813527 0.7918163 11.943288 11.208166 -7.632142 -12.82459 6.743208 11.7660885 -1.5236365 4.410857 3.039053 21.887617 8.463517 -8.0892315 1.7794513 -0.4702845 7.9770513 12.200713 -27.162529 -10.793976 13.938328 -10.419572 -1.2145294 -3.4145718 -1.0255191 -13.548066 6.5669537 0.28509623 -1.4339923 4.011263 15.239235 20.550943 -6.271192 -13.996304 7.082412 -6.5872207 -10.804325 6.519326 2.8325777 7.199264 16.496386 -7.936237 5.4280996 4.4971333 16.122375 -3.1914454 5.229761 -6.7006693 -1.1966083 14.47988 8.929395 -12.88076 -10.731512 2.7593234 0.9684208 -11.792676 -0.26983476 7.597433 3.2947369 -9.356361 3.0854156 1.2751478 7.9740105 5.7885647 17.27327 2.4044144 -4.387782 4.5143785 3.7331696 8.589068 1.7224799 8.450465 5.671277 -2.1709623 0.789978 4.398604 7.4111433 -0.38375488 -7.261349 4.7544675 -4.2895737 3.9418597 0.15064497 -5.6607714 2.1464345 8.03053 -11.252028 5.4956026 -3.3057477 -3.815747 -6.135842 9.187342 -0.43011063 0.6046887 8.598236 -11.568578 4.588052 -19.747637 4.4627776 -4.0649853 0.73890114 -4.627537 9.619917 -0.037750565 5.113522 -3.2346997 -9.863533 1.8055563 -0.77703166 8.979339 -4.0504246 -6.8204865 -7.3114624 -4.3504415 -2.2802205 0.7079659 -4.2728286 -1.0288095 6.5960326 1.9151328 1.2099419 -6.959723 8.943933 5.827103 1.393861 -0.45597655 0.85661864 1.1509835 -3.4885507 9.685866 -7.5769744 -6.248787 -8.432035 -1.4916509 -7.9831142 -7.169167 -5.048001 -0.0673407 3.364209 4.938039 -4.2708526 9.954001 -3.4271934 -6.7053246 -6.620362 2.9022791 8.416043 -2.6095505 10.511229 -4.5652466 1.4316803 7.8734508 -5.9537015 -15.306959 4.811363 -6.4071536 -1.9261626 8.011091 4.094791 -0.8589527 -0.43529847 10.732181 11.352225 10.481167 5.0879564 8.25412 3.450318 0.7286144 -11.363378 5.4695215 1.264756 4.5086994 8.069865	All-trans-retinyl stearate is a fatty acid ester formed between stearic acid and all-trans-retinol. It derives from an all-trans-retinol and an octadecanoic acid.
91847513	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Beta-D-Glcp-(1->2)-Galp is a disaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucopyranoside. It is a glycoside and a beta-D-glucoside.
6537961	0.3393866 6.2699013 -1.9419997 -3.174493 0.58722883 -4.238197 -9.08951 2.729998 -1.7122188 3.8326445 9.105474 -6.8764915 2.0350103 8.582722 3.6448479 -1.0178466 4.457834 1.4162582 -10.758616 3.8393545 -4.767103 -3.316695 -4.277652 -3.8262186 -2.9155672 0.59385073 -2.7086205 8.982049 -0.95271343 -7.675561 0.6306633 -0.98760414 2.7181346 3.4903913 4.2808933 2.1501882 3.9202147 3.3440704 0.7555923 -2.4704452 -5.0628834 0.46313816 6.2247643 -5.3212104 -3.4490416 -1.0925286 4.8583784 -3.8959599 -1.7466519 0.12584245 5.448226 -1.7427694 4.5705667 2.147092 -0.75919163 3.6608171 -4.171574 -1.26376 -3.7214127 -0.59938776 1.1107193 -1.8306766 -0.6344723 7.2628384 -2.102158 -0.151231 0.35471845 0.5806311 -0.9669109 0.41794467 -2.270761 1.2352757 -2.878112 -0.91945755 0.056635737 1.2010484 -1.1498489 7.1725197 6.8351407 6.6909466 2.7247846 -1.7885354 2.736079 3.993668 -1.7562909 -2.4549708 2.968777 -2.3044465 9.42821 -4.924955 -0.16848397 -6.046776 0.27974203 -1.0386329 -0.4297003 3.614633 -1.7691828 1.7794884 -7.184432 -0.5677698 0.4366857 -4.8797145 -4.850015 -1.321757 3.4122946 2.0937734 0.69350564 -4.4661164 -0.9410502 6.298089 -2.9295466 -1.9636528 -2.8454812 -5.9693546 6.4727507 -2.7390742 2.8831675 1.2966554 2.5603602 6.8267074 2.30189 -1.9891722 -5.210361 0.5678113 7.664999 -6.9429955 6.815298 4.712278 2.0094728 4.514941 2.0928056 -0.4850198 -9.4479065 2.2268813 8.464945 4.770317 0.02546098 -2.9254034 6.6335826 5.3006015 0.63501763 1.3868389 2.6148155 2.3156908 4.548746 -8.799826 -5.6156015 5.582916 -6.5559297 -0.13641731 4.0755496 -3.735603 -10.185161 1.4293678 0.19083291 -0.83806264 3.463509 2.357915 3.0949492 -6.106691 0.7177672 -0.19898024 -6.2409325 -2.4983501 -0.68222415 -3.3544445 12.502915 4.0270505 -3.6470344 -1.6789215 -0.39456034 -0.32145435 5.203534 -2.20707 2.3939524 -3.7615387 0.9100332 -3.143273 -2.6308064 2.2899332 2.2958508 -0.271674 -5.177124 -3.0089486 6.9229293 -0.3902749 -8.86711 3.2783728 -3.31676 -1.799047 12.162123 0.50368094 -1.0648531 -4.650372 0.75589055 -1.3404179 3.6385298 -3.8581042 0.7044174 -0.4294416 5.298134 -4.435097 3.3690422 2.83898 1.8075707 3.0704439 2.542606 -3.7216196 6.8745074 2.5917935 0.0243069 5.627388 3.569276 0.75157243 5.559637 1.7052951 0.072013766 2.3104208 -0.46848857 1.2238139 5.813176 -11.036692 -7.0876503 -2.8852825 -5.0477233 -0.73913026 2.9803247 -4.84075 3.4316282 -1.8144542 1.2434466 6.3803596 3.4312918 -2.4480677 -0.9997288 1.1329948 -0.044286985 1.196917 -1.5105128 -3.159266 -0.148668 -4.574328 -5.0779276 2.307898 -3.407906 -1.633833 2.5092146 2.4033287 -5.5572476 -1.3502852 2.8682747 4.4803276 5.1917853 -0.7499187 -3.3080297 1.8551128 3.3270714 -3.4795763 -0.55401 -5.9485006 -4.044662 -7.9900026e-05 -5.4493527 2.8912597 -6.500415 -3.5560236 -0.7800634 0.18606538 2.060778 1.5153656 1.4242492 -1.5786253 0.3691462 8.4422655 9.006898 -5.372954 1.9782454 6.380618 -3.5135775 -1.8966956 -7.2998767 -5.9340568 -3.534251 5.625041 1.2383481 -2.8438466 -1.6129365 -2.0848444 4.109081 1.1785171 3.4911363 1.7353132 6.519443 -1.8638413 1.3665307 -4.478444 2.1289437 2.3237786 1.1479944 2.7142825	(5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentanol is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of cyclopentanols, a tertiary alcohol and an olefinic compound.
9153	-2.6276286 5.420299 -2.3327868 -2.0110877 1.5655004 -6.976885 -8.329175 3.8686283 -4.9978642 1.8622165 4.640242 -4.858047 0.74304616 7.283021 5.360866 -3.0480385 3.216719 2.5763838 -7.681003 3.1450167 -4.963131 -0.039511055 1.202951 -6.1415687 2.8499823 -0.6324911 -2.7359366 6.0748196 -2.382363 -4.519214 -3.1830378 -0.13929784 3.5772438 0.7109597 -1.3970857 4.2723413 2.1930485 0.818481 0.6738443 -0.16382772 -1.7714297 2.3241403 2.4136913 -5.77044 -0.25756666 -2.84809 9.366775 -4.405635 -0.5982245 1.6167566 6.3665643 -0.73128814 2.8689952 3.992699 -4.9337244 -1.3033184 -5.3255606 -7.03494 -5.9019585 0.5422098 -1.7208952 1.9804249 -2.0860753 0.08028242 -2.6026437 3.049242 -2.526817 0.8767806 -3.6426554 4.9182887 0.15421543 2.940639 -0.5440236 0.048907414 -1.2956034 -2.1136143 -4.216345 7.993926 7.838466 9.737764 3.6376321 -2.93124 1.7821862 -0.021793954 -3.188968 -0.29694927 2.1097078 -4.9335995 7.130702 -1.9403522 -0.7166404 -8.7061615 -2.0742998 0.4029823 1.9036231 0.5967504 -1.3917946 -0.3101296 -7.584541 0.49625605 -5.8354807 -4.1332693 -4.6004043 -1.8636236 5.2307324 0.9312455 0.91278327 -6.0108724 2.5014207 -0.74201304 -1.9236652 -4.8201394 -4.3594513 -2.1623225 8.031032 -4.6828346 3.9087322 0.5048121 1.7871199 6.531494 1.6155281 -0.92709297 -5.5390472 -0.24863556 10.8435755 -5.711076 2.99162 6.1969547 0.44265157 -0.1584866 5.373511 1.161873 -7.5787396 0.08920105 7.121711 5.046262 -5.2548285 -8.372049 -2.4325976 6.51335 -3.45224 -0.6494477 -0.94796896 5.062484 9.360141 -5.2760367 -1.2174768 -1.3642075 -6.372163 1.8306794 12.519861 -7.4797144 -13.893612 3.002221 -1.6608088 -0.49491915 2.7611976 -0.9291724 -1.5230482 -9.712998 0.797745 -1.034809 -4.558873 -2.244132 6.551668 -1.9070152 9.329465 2.8214645 -2.8429332 -4.7306895 -1.7318758 -2.7113612 6.247342 -1.3221116 4.614653 -4.7852726 3.6733415 -1.5196311 -6.1565094 0.9831213 10.020524 -0.84375286 -6.4254203 -2.6945844 3.8459773 0.15957022 -9.180032 4.268283 -3.5490675 -0.3692069 7.4440312 -4.23436 -0.95902145 -2.3869634 -7.8208895 -4.618844 4.3668604 -1.2065291 -2.5140777 -0.95467955 3.366062 -11.839103 1.6292552 1.7728138 1.1168196 2.9295282 0.50841105 -3.9541707 7.690406 1.3366787 -1.6978862 10.282925 1.4718088 2.8190804 6.320554 1.5065526 -1.9828142 3.629568 -1.5442045 -3.8286364 2.5342615 -10.839486 -5.7912035 -6.139816 -7.078406 1.1158379 9.0893755 -3.1348794 3.36467 -4.9315743 2.8616009 10.767246 4.486929 -2.4191895 -3.1986477 -1.0131545 -3.273397 0.5302415 3.3212492 -1.3913666 -0.37684962 -7.7995224 -5.31878 0.835829 -1.0809802 -4.1326523 5.1387057 -0.09843517 -5.935452 2.63139 2.4574468 6.280646 6.0540166 -3.4943602 -3.9338484 -0.63565165 4.165958 -3.9402547 1.7188873 -9.390914 -0.73791504 -3.1434515 -7.887853 5.3208323 -7.531728 -1.8812618 -3.068673 0.9251014 0.47135985 5.9780955 3.173692 -2.1833866 1.1553402 11.274699 11.8177595 -4.494441 4.4472866 6.2279186 0.34813535 -1.8479047 -8.210997 -10.492175 -5.575188 9.111693 3.176334 -3.856293 5.3464603 -1.0536959 6.0231814 -0.14676148 0.36338538 2.7587905 6.1698737 -2.9171634 2.7576835 -3.1511755 2.2927113 0.6669186 0.6505941 5.2542653	Benzo[b]fluoranthene is an ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring. It has a role as a mutagen.
443015	-7.585615 4.3802 0.095092624 -0.39679465 -0.06255719 -16.839676 -8.20051 -2.4347587 4.4215345 3.0057719 9.183804 -14.251 -4.8721743 19.603346 8.130392 0.6087209 6.4629936 -2.0578668 -24.888798 13.444624 -4.6563516 -12.029318 -7.385876 -8.289951 -7.448155 1.0926495 -3.8071647 16.283497 1.0527735 -4.6661663 8.202024 -6.7473135 6.8278904 8.999252 10.360349 4.3054748 -3.5272634 7.4518805 -0.8554408 -4.2087717 -9.579944 5.6229196 -1.5146158 -4.9763103 2.947824 -10.9562435 9.172719 -4.6820273 2.3550527 15.552312 10.93454 -6.4096637 9.91564 4.284749 6.3272257 2.0253456 -7.052886 2.6186593 -6.337843 -2.897692 -2.8261342 -7.6594834 -5.462823 11.349111 -0.4393478 -5.468759 5.997718 2.4688058 1.91836 -2.1163862 0.36086062 1.5719748 -3.5189385 3.7890096 -0.340191 -4.937893 -16.74474 21.033806 7.5261574 7.98745 -4.377208 -7.7342935 -0.14592102 2.622272 3.32268 -3.7599888 4.535321 -5.645858 19.740715 -6.531973 -3.831234 -5.5114427 0.42957813 -0.99959075 -1.7617555 1.1274271 4.8027654 3.2990954 -1.6262327 -3.5060143 5.424966 -9.16824 -15.28715 -6.275112 10.661718 7.597513 0.22465414 -7.4688253 3.596218 6.636354 -6.69899 -1.4515333 -4.479987 -2.0980122 17.386444 -7.934222 -1.696182 3.041034 9.039174 7.4274035 8.962258 2.4760275 -9.788264 -1.2262095 12.282921 -22.722383 15.964734 12.352338 -11.351904 6.5014405 2.909381 3.5505795 -15.40254 9.353434 21.340483 8.476689 4.9424415 -2.8257918 11.174818 12.824367 -7.9215126 -1.1564668 -0.058085173 5.6641498 18.463108 -10.528283 -3.981207 7.18087 -13.790133 1.495434 10.062587 -0.9321215 -19.577127 4.552288 -1.2140217 6.602847 16.553955 2.5291646 11.697012 -10.82303 -15.655805 0.69212294 -7.046401 -4.9588966 11.829161 -5.5187535 24.337624 11.069209 -7.3948646 -5.3470345 5.613912 8.503993 10.504079 -3.1295946 -0.85630715 -2.633543 10.322588 10.461605 -8.08015 1.7307136 -2.7024016 2.0815947 -12.731171 -4.123225 7.096192 -3.630954 -2.2586095 -0.058913715 3.8037403 1.9297366 6.7621794 -1.520163 2.7740798 2.6455863 -4.034892 3.1279197 5.397953 -1.1473169 2.4002054 0.66157156 2.9676204 -4.231353 6.186313 11.237242 5.7158904 -0.7185253 -3.4461439 -1.5984383 2.2391746 6.8708644 0.96976984 0.8572289 -1.8652431 -5.542061 1.9799886 7.2763586 -1.4351164 4.7927337 -0.71050036 -5.01917 6.449189 -11.724276 -8.597233 2.6993828 -9.424266 -8.378558 2.9857936 -1.7337626 1.0190768 -2.7418263 4.7204366 9.376551 4.0663776 -0.9403201 -1.5833349 2.0565479 2.1600873 2.8921251 -8.855911 -3.9081304 -2.7649379 -9.470676 -6.757334 -0.5471219 6.6313353 -1.6407837 4.8200083 -2.5264335 -7.653772 -1.6967062 3.9385443 9.01338 3.948045 4.654012 -2.5296757 3.8342206 3.1488576 -13.173817 -4.0121603 -4.0889206 -6.683973 -9.668167 -3.3932648 4.1430902 -7.346115 -2.5408945 -1.6293132 3.0798223 5.103062 5.380033 1.567527 -7.4487534 0.3587516 7.851216 20.934183 1.444622 3.917186 2.2775908 2.7926536 1.182224 -14.122422 -8.673864 -9.875039 11.020314 13.273572 -9.20586 -0.122843504 -3.3216062 13.768263 0.9283781 2.6984842 -2.2566803 19.129307 -6.016925 5.334393 -14.295874 -1.9629798 -5.442491 3.9850698 11.134064	Podorhizol beta-D-glucoside is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a beta-D-glucoside. It derives from a podorhizol.
56927840	-3.0287957 13.233129 3.2558951 -6.178081 1.8328156 -27.850578 -2.044838 6.509794 8.66071 6.862654 6.1014104 -14.886805 -7.890934 8.909397 2.897307 -6.4635115 5.715816 -4.1064687 -37.656185 13.835703 -12.9027405 -21.304016 -14.235824 -17.365362 -11.723891 7.9243426 4.555901 15.933718 -3.9701064 -14.584445 3.6828816 -7.9919677 4.271405 15.692958 26.054815 7.0004716 -6.657051 21.021133 0.25695428 5.4730663 -12.408153 -1.2487082 -1.4404578 -1.4157488 -14.103399 -1.1409831 -1.7781891 10.627394 -2.770778 27.089972 17.212143 0.14336453 14.405807 8.434864 18.020275 -7.3770556 -3.3265314 8.05104 -3.64157 -5.012693 3.2794316 -14.566103 4.354462 15.418666 -4.364677 2.078024 5.879211 5.694949 3.0727532 -11.193459 3.1576915 4.4525046 -17.06783 8.035498 -3.4455822 -6.4923296 -21.540148 19.38555 3.6687303 7.282403 -17.874605 -12.986781 -3.5546315 12.082839 7.30159 -5.810893 13.172558 5.4306393 20.289482 -11.05852 0.05027388 2.8085835 5.503486 5.121215 -3.479162 -3.6671185 9.708373 1.9830711 1.5335476 2.0989144 12.537141 2.797539 -23.06053 -2.101952 7.018557 7.793826 0.5457233 2.156721 3.6759357 15.833228 -13.947985 6.3307147 -5.018028 -4.661893 19.747545 -11.340163 -5.1754165 10.028411 18.327564 18.582813 19.908154 4.1739583 -20.491915 -6.6347547 14.59311 -33.39078 27.618713 20.355793 -12.153812 17.497456 11.3757515 -0.40220124 -22.162374 23.42271 33.820393 0.6227058 9.890817 -1.9970335 30.35695 19.048752 -9.894836 -1.8202665 6.7779727 11.5936985 35.975773 -20.724026 -12.745376 29.438848 -21.02357 0.73994976 12.609363 4.002272 -22.874216 7.1823015 -2.7894785 6.8891315 26.53632 18.82228 32.307133 -9.389965 -27.882854 2.7499354 -19.113523 -8.872094 13.618664 -5.609089 38.31516 17.457546 -16.811705 2.9764733 9.757046 17.777617 10.752263 -3.356378 -3.7299948 -0.73212826 27.406857 18.025827 -12.411539 -8.350506 -8.677315 1.3790448 -15.782652 1.425598 9.908194 -3.1109004 -1.2237408 -8.025101 8.245258 4.79211 13.895372 14.43053 2.011314 4.9228454 -1.1157633 12.122177 6.0670295 4.6473284 5.7650948 3.348308 -4.1438174 -5.7833 9.617538 18.015045 8.144593 -5.1645722 1.4043849 -4.4952416 2.9780695 7.4872913 1.926539 -0.9738277 -1.8062834 -7.289131 -2.1307757 8.934946 -7.282554 -0.5829099 9.596829 -9.727452 -3.990326 -0.34716088 -8.949252 12.947053 -21.44452 -8.8796215 -14.720409 1.2424076 -1.6417192 9.098612 -0.36481357 5.475903 -0.97019476 -0.32785597 -3.3408027 -0.6701775 20.29443 -0.027794834 -17.86093 -8.433895 -3.123088 -8.418855 -2.7271698 -5.857365 12.797893 5.254305 5.5140705 -9.839287 -8.5106325 4.2294855 13.854692 6.384842 -6.305761 9.723988 5.861485 8.406731 6.7650027 -23.539562 -12.89149 -0.54808336 -5.4490037 -10.98867 -1.0926188 -3.057304 2.9199154 -3.953942 9.767628 1.4334098 17.709908 -4.7893066 -1.0805134 -4.122757 1.636531 4.934468 17.674088 24.33279 -3.1200294 -8.818743 13.05569 3.3479595 -7.671836 -4.1190104 -0.5585947 0.8406477 18.385468 -6.730015 -7.925713 -5.778845 20.02821 9.132801 11.31401 -6.477113 28.088377 -5.4858565 6.0851 -22.97595 1.2231396 -5.7703266 11.465026 9.834583	Tunicamycin D1 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a heptadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
51351777	-0.061178807 2.756376 -2.1655636 -4.123378 0.0634889 -6.714003 -3.3274975 2.0251756 -3.761458 4.336428 3.371804 -6.8161273 0.34542918 -3.7416563 -1.7143227 -3.7636642 -0.19747722 -1.9450191 -6.3147326 1.536446 -3.5844638 -2.6665258 -3.153871 -4.7769866 -1.1538206 1.2776825 1.6563509 3.363234 -3.2327566 -5.4511986 -0.84172213 -1.8856765 0.06736076 3.670091 2.5194452 0.7893757 -3.670873 2.7014682 1.8304178 5.61444 -2.6688516 -0.1724605 -1.7920238 0.32017928 -5.8542504 -0.68079734 -1.4169468 0.61279607 -3.2919521 3.6450667 3.4332726 0.50179076 1.3329972 3.1240978 3.9943688 -0.73218894 0.42531103 -0.44240737 -2.0169265 -1.8407544 1.813035 -2.3187234 3.2559164 1.9609139 -2.717843 3.9053621 3.5996118 1.815772 -0.30656612 0.7879615 3.076873 2.7031868 -7.093496 -0.049956977 -3.5665183 -1.495461 -3.1111453 -0.8659607 0.90580684 4.86317 -5.4758887 -4.3993015 -5.2930183 4.638485 2.5915136 -2.7054653 0.38639686 3.3186417 3.5076315 0.6819478 -1.0663551 2.0810928 -2.0795865 2.730457 -2.2256882 -0.30228743 0.6733033 -2.9405785 -0.960359 1.8221626 3.192218 1.55721 -3.8731556 -2.2387803 0.073767155 -1.8370808 0.41371068 -0.7884539 -0.19674785 4.0630693 -4.083815 0.45629215 -4.057155 1.4926285 3.6484764 -2.9728491 2.8308966 1.4129335 1.8147656 3.951199 2.579708 -1.2144723 -2.2375667 -0.52446425 0.7130186 -4.0029902 6.356714 7.728972 0.89894116 1.959713 6.4270186 -0.27113992 -3.0610461 5.2688046 2.1158836 -2.5449991 -0.9893838 0.054043747 8.756211 0.1915074 -1.0951939 -2.5286672 1.8659097 3.9776912 6.527104 -5.82245 -1.7281172 5.4379597 -5.003537 -0.12360002 1.2918013 0.76442283 -1.793853 0.29803854 0.49135864 -0.07898903 4.9739203 3.3313346 5.576223 -0.9388455 -6.896991 0.18671386 -1.630588 -4.1005273 2.9576175 -4.0727487 6.341305 3.0472708 -3.5179424 0.4316902 -1.1344261 3.71844 1.2527775 1.2928027 0.6113263 -3.039965 6.8990536 5.629539 -5.184973 -8.78543 3.5022352 -0.7679552 -3.5710316 0.21204239 3.0088 1.7614077 -2.4280267 -0.5610436 3.690457 3.9983358 6.986994 5.5852757 1.0479441 -0.97589153 -4.7443647 2.132154 2.411853 2.1067433 2.3583438 -1.0623456 -4.8031974 -3.7792697 0.82564133 3.938274 -0.39632213 -2.1629603 3.100389 2.7668843 2.8983796 2.8832655 -1.6278931 0.89916056 0.9938522 -2.4495513 2.2827237 2.2221928 -3.6271946 -1.2629967 2.83047 1.053953 0.34564763 0.4258566 -3.0082943 2.4291763 -7.151692 1.6033652 -1.7632532 -1.629426 -5.560381 3.506236 -1.763296 0.64769393 -5.3464823 -1.2937484 1.5734162 3.2537513 3.707172 -1.3980323 -0.10209945 -0.28924793 3.3671806 0.7215899 -0.53568244 -0.7327233 0.48172405 -2.4944782 1.5468181 0.32364404 -0.47691733 3.1787677 4.7751465 0.3713755 -1.3862646 4.406471 -0.7376826 2.671914 3.5651937 -4.747234 0.8578425 -1.4552209 2.062763 -4.140686 -0.61622417 -1.4977204 1.6980588 1.0726132 0.4557895 4.1822014 4.220541 -1.7619193 -4.380274 0.36425507 3.7082856 3.5970898 2.039558 0.41434336 0.5273077 0.58905756 -0.060034916 0.26118073 -2.811321 -2.1986475 -0.4964155 -1.6266459 4.58116 -1.5664482 1.5331315 -0.23761824 1.2319282 -1.1746936 6.6673465 -1.4675786 2.8525553 -1.6954122 0.058061577 -5.0090375 0.92343026 1.1673806 4.0141582 2.7663126	N(alpha)-acetyl-L-argininate is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy group of N(alpha)-acetyl-L-arginine; major species at pH 7.3. It is a conjugate base of a N(alpha)-acetyl-L-arginine.
25244039	7.635335 6.408957 1.1709595 -3.4054852 -6.675198 -6.1287556 -2.932966 -1.5170617 1.9773207 7.272048 7.388912 -4.6176233 -2.425517 7.108609 -0.3769315 -0.5490452 13.226284 -2.3150337 -6.874643 5.386944 -4.9722657 -10.2306385 -8.130927 -0.84808135 -7.3923354 1.8570642 1.0485505 11.66649 0.11115834 -3.9178479 0.44192284 -0.28876767 -1.1903701 6.791603 10.05777 -2.1619668 -1.1847956 5.1604033 -2.59955 2.589754 -7.637586 2.7969234 12.286252 -2.2704425 -1.8202358 -1.5425067 0.92233884 -1.3290871 -4.3314896 1.7915486 8.842813 -3.80867 3.9081025 3.1258514 3.5781593 10.184987 0.30501175 7.0968957 -2.0111408 0.18093655 7.523884 -5.6555576 -4.2204957 11.263173 -3.6050804 -2.162786 4.2322135 3.5018415 3.57389 -4.1375647 -3.2669985 2.9146073 -8.522798 -3.576615 2.1357071 -4.7476425 -2.2880323 7.756212 3.694441 4.435512 -4.3684287 -4.328599 -2.5186906 6.9599767 3.5958068 -5.991743 2.3582795 -1.6631469 7.5231886 -1.7455294 3.4634295 -0.08810598 -6.1473618 3.8558438 -5.217048 4.053241 1.6759048 1.7261151 -5.827786 -2.7847738 5.781431 -9.369776 -7.713768 0.3763313 4.4783754 4.5342445 -6.4427958 -8.026769 -3.5367916 8.394174 -5.977412 4.242589 5.228462 0.60471255 8.700399 -6.0302186 -0.30112058 -3.6319244 8.001749 5.4111085 2.7888978 1.1731037 -4.5673137 -3.803657 7.645043 -9.221735 7.967188 3.0396311 -2.5361717 6.2081866 0.06936324 0.9563813 -11.187007 2.4820461 10.734708 4.5254474 5.1402445 2.3739982 10.792974 6.257294 -3.6460564 -1.8827205 1.3047502 5.2579618 3.2247007 -5.884065 -5.841308 6.67724 -3.296805 -0.500991 -4.9931655 1.0539973 -5.9527507 1.5921862 6.1880903 -0.5783396 5.8900275 4.1926064 5.1887016 -3.5711668 -7.219138 1.7360119 -3.9688027 -2.9363842 -10.387211 -3.5769444 11.581174 2.4051037 -6.0106378 -3.396141 -1.4995558 4.2517157 2.326063 -0.6257237 -1.7253889 -3.7048292 0.13658026 6.6412334 0.8743795 2.8497043 -1.9855924 4.095299 -6.1822 0.9073777 3.7926042 -2.0650022 -6.2060547 0.91088545 4.448063 2.341003 9.608813 5.8082013 3.989813 -5.1231637 -0.3716244 2.065516 8.169838 -0.2942808 2.1951737 2.6764007 0.6409298 1.8109269 4.8055973 9.685921 2.2989752 1.6177455 6.074169 0.70817924 3.749388 7.225186 0.7739457 -0.6801094 -5.502996 -6.3041463 4.955231 1.4718606 -2.1441634 -5.610929 2.1573322 3.82768 5.36267 -3.8864813 -4.5817924 1.3556226 -2.32251 -8.158849 -2.5686514 0.87789565 -1.3882821 5.730845 -0.6889815 1.4614019 2.3751273 -2.4797843 2.1709476 4.410052 4.210299 -0.72734356 -2.1116517 -7.7428317 -1.4365771 -1.1974138 -6.5353403 1.0357668 -4.3235736 -4.366034 -0.5164671 6.318351 -3.5482593 -5.1982665 3.758999 1.9314289 -4.290105 3.1522393 1.406246 9.562482 6.514229 -6.019497 2.3884697 -0.5247842 -7.0076385 -0.26461375 -3.1365128 -1.605903 -5.601602 -4.4258785 2.4785995 -0.6456361 6.4413958 -3.3721828 -1.406991 1.4023226 -0.21752602 9.978265 5.923723 -0.8802583 -0.38626415 0.9060241 -4.434441 -4.634885 -10.156745 -4.2088766 -2.507853 -1.244511 -1.112366 -6.4928527 -9.795406 -1.9350433 7.631321 1.8916814 7.7259493 -3.6655624 13.350741 3.821127 -3.7292836 -12.834446 1.3722509 -4.700658 4.400253 7.492076	Gibberellin A14(2-) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A14. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A14.
23670851	1.7098463 2.9527092 -0.95523274 -1.8595438 1.4756076 -4.791853 -5.32102 5.799964 -2.979115 4.479752 6.9451284 -6.774439 -5.025396 5.662798 1.4398941 -5.9915786 1.3610891 0.44036514 -5.1480474 4.3038406 -7.9777155 0.77739644 -7.77555 -6.9899693 0.78510934 0.45164317 1.9066153 6.1689725 -8.618941 -2.0157776 -3.0389466 -0.6128907 -2.3765953 6.7352834 1.1337471 1.8201373 0.33748347 6.307458 -4.232794 -2.254768 -4.0439224 -4.8550243 5.435023 4.2959604 -5.9364204 3.0853105 5.077817 -4.7905164 -2.8597202 2.3288007 2.1389675 2.7817795 3.8478994 1.6625257 -5.128128 2.7260695 -3.8170168 0.6877109 -3.8475559 -3.6668718 5.383463 -1.349251 -0.9690973 1.5402278 -3.5511165 1.2580619 -0.40852365 -1.4315822 1.8709791 1.399894 2.9058962 -2.947725 -0.63238883 -0.92348313 -1.6758446 -3.948938 -0.22870427 9.316055 6.989714 7.124966 -1.1140364 -5.8636127 -2.376083 4.36258 1.502053 -4.620715 -2.4663472 4.14265 8.603103 -0.9945855 -0.10039196 -0.569232 -5.089061 0.91489387 -4.039522 4.2261415 1.1061834 -2.6733232 -2.7764874 6.138035 -4.772724 -0.35152268 -7.0759134 1.7958219 -1.4856746 2.1227858 -2.2722485 -2.6243556 1.4680382 3.3568263 -9.217794 1.0898631 -0.2518615 -2.6156325 6.248505 -1.2355703 -1.438612 1.1141311 -1.156943 10.5856285 3.7342386 0.6872448 -6.0497384 -1.4503481 2.9134421 -4.5277724 7.664975 2.3151262 2.6871352 4.651926 4.6644897 -3.5299995 -4.7094536 5.8076773 3.2784243 -1.7421398 5.9646735 -1.0723542 3.9842012 2.4485807 -5.8301244 0.3416932 4.5704627 1.9904479 7.7948427 0.027463384 -6.79618 7.9189177 -0.85892403 -0.007917531 4.2056255 -4.727023 3.4031668 -3.951518 -1.4624937 0.6756634 2.1493924 1.1909429 5.028461 1.5355127 -2.411684 -0.95865226 -9.898781 0.26504532 0.26931918 -5.088449 6.269272 0.92557734 -3.3291855 0.03714791 2.9447465 0.7159284 3.515606 -2.349771 -0.50041634 2.467104 5.005696 6.5108757 -5.400059 -2.927404 2.533901 6.256962 -3.7366757 1.7305465 2.4450443 3.6397748 2.1073318 2.5941603 0.91087925 2.9144487 7.0058947 4.5065494 4.1040215 2.5237722 -4.2867193 -1.2031465 2.1952062 1.2309642 -0.19865888 0.57539797 -0.24859887 -7.173811 4.3716664 4.7119613 2.86531 4.4754558 1.3686846 -0.28757817 0.99029815 6.356232 -1.8009398 -0.702271 -1.2076424 0.6273005 5.102757 -2.8731823 0.89705473 -5.9673047 -4.9680176 0.5436811 0.536077 -2.3892121 -5.252176 -1.735928 -2.9282136 -6.267907 -0.9239481 1.7301395 1.612582 2.8603327 -2.5696878 1.7568512 0.2966484 2.6643865 1.7363864 0.39943883 2.8831987 1.3197165 -2.5549803 -2.2815416 1.5668633 -5.570273 -5.8584943 -0.95132214 -2.4323065 0.88472974 6.1869693 -0.47464958 -5.1124606 1.1226178 6.045955 4.665984 6.3713093 0.40653485 -5.776321 -0.62130874 1.8963778 -4.9143353 -0.79957825 -5.1199713 2.1806931 -2.6014605 1.0484118 3.8926597 -0.3174977 -3.4828842 -0.75108147 1.1682609 3.3741362 4.330985 -0.5578846 -1.5753846 -0.48166937 6.894696 9.236594 -0.69101083 -2.6003897 -3.4417171 -1.365205 -3.493513 -6.887924 -1.9285375 -4.4081016 0.37111512 9.553934 -4.998358 3.484685 -0.0009892881 6.31941 2.0145235 6.8865767 -4.121437 8.62933 -2.7920287 0.19761863 -5.2026534 -1.7138369 0.4484858 5.178152 2.6040292	Monosodium PIPES is an organic salt that is the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.
118770	-1.1647798 3.9841795 -1.6084638 -3.4111357 -1.9717605 -5.4866743 -3.5157921 2.1414232 -0.7557668 0.07601572 2.597139 -3.9447362 0.5493838 2.5101643 1.283313 -0.9656015 1.0110493 0.19954371 -6.003396 3.1954854 -3.1272802 -1.7909203 0.6527092 -5.230725 -0.6513451 -2.6798182 -0.43049473 4.671982 -1.748798 -4.260249 0.021522224 -2.278599 0.10327226 3.2891579 2.0949588 4.406569 1.83926 2.0631394 -0.11179649 2.3142235 -2.5457087 2.4488306 0.1807065 -4.044673 -3.5866375 -1.5852872 3.0776794 -0.512175 -1.0127802 2.9473536 6.038464 0.26758516 0.67634004 2.688042 0.35088354 -1.8734782 -0.43373406 -2.9913778 -2.015145 -0.49036607 -0.6687455 -2.049563 0.2336763 3.6022868 -2.327628 2.9333785 1.4344894 1.9111638 0.19821739 1.4977145 -0.14547518 3.9891603 -4.0489745 0.20436078 -2.0981445 -0.8934791 -5.054741 3.1185784 3.831598 5.870448 -0.143781 -2.0664988 0.16757345 1.7342801 -0.4536361 -2.5885592 -0.9067097 -0.1220013 5.160508 -1.3097409 -1.4586154 -3.2321177 0.31774345 2.7874548 -0.18758173 1.2318066 1.8314259 -0.64240557 -4.228302 -0.55836135 -0.99707144 -1.902386 -2.8615444 -1.8586056 1.166351 -0.6246726 -1.349849 -3.488239 -0.3323853 1.432256 -0.3255389 -3.7663481 -3.8221781 -0.42347187 2.398108 -0.48850986 1.873295 2.7511094 0.6235303 3.1231153 0.9539979 -1.1184248 -2.366283 -1.1309539 3.3568912 -3.9327838 5.33823 4.294085 0.40269214 0.17357051 4.704585 0.20020498 -6.4466085 2.9579465 2.8750885 1.9353421 -2.1026437 -2.1537066 3.2533038 3.8720634 -1.4269847 -0.9830736 -3.1137564 0.6683272 5.8756766 -6.682585 -1.4255232 1.8419784 -2.7399917 1.0251706 3.3471744 -3.174749 -6.9358087 2.1534882 0.8533095 -0.55241716 2.4193296 0.21572763 2.1676424 -4.6458898 -2.1529396 -0.9966253 -1.7104777 -1.776921 1.3791685 -2.6647959 7.2710867 3.3127844 -4.175171 -1.2869732 0.44260833 1.0111783 3.3424444 0.83790064 1.201458 -2.064945 4.111407 2.5892644 -4.0139623 -2.5330868 4.6350217 -1.2437612 -3.9749887 0.49962002 1.9687223 0.62357515 -5.2114816 2.5850163 -0.66755545 1.4979545 3.8003933 1.1026164 0.8974693 -2.4295757 -2.5564835 -2.81396 2.9867117 0.910108 -0.25197262 -0.21308571 -2.4463677 -2.8106437 0.36456972 3.8526175 -0.45007566 0.6198955 3.1687768 -1.305564 4.260982 2.7758954 -0.9790348 1.6346575 0.16443044 0.6627045 2.9292605 1.1806133 -2.8333335 0.63003385 2.5191631 -1.3662922 0.19713992 -1.6462983 -5.1453667 -0.07953219 -6.0783687 0.9707863 1.5446167 1.2863084 -0.4247014 -0.7425252 3.0713449 6.9200153 -1.6585476 -2.0464072 0.7438798 0.58423704 0.2759868 -0.23531997 -0.7605435 -0.057103388 -0.78779143 -0.18783051 -0.7935737 1.2534617 -0.5693119 -3.137163 1.673588 0.6768726 -3.3726666 0.96820396 3.3110409 2.3566055 1.3948542 -1.6492506 -2.449854 0.2442388 2.388019 -2.3630981 1.9073937 -1.97799 -0.5974319 -1.1632231 -3.1195283 0.6163284 -2.4864388 -0.585283 -0.0294009 0.8395715 1.0591455 0.74165314 2.1504595 -1.734407 1.7218982 5.811322 5.604767 -2.2764244 1.5423205 1.438603 -1.161106 -1.1129553 -4.4537807 -2.3267038 -2.1429338 3.8772733 2.1025515 -0.5579366 2.1159768 -1.912303 1.4520116 -1.0476073 3.4002345 0.37154505 4.085935 -3.876537 0.31839022 -4.7672596 0.32439208 -0.26284203 0.5727756 3.8480802	Monoisopropyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isopropanol. It has a role as an anti-estrogen and a human xenobiotic metabolite. It is a phthalic acid monoester and an isopropyl ester. It derives from a propan-2-ol.
5780	-1.8584616 6.133238 2.1509817 -3.5909748 -3.0600095 -7.158922 -3.2426116 1.2162309 -0.91528475 0.9630039 3.5402343 -5.6163692 -3.1471815 2.4998116 -0.21554619 0.660269 -0.75146645 -1.9312615 -9.308567 3.4906712 -5.2740126 -4.7875376 -1.9197352 -4.1678834 -1.8843522 2.6663086 1.5541561 2.4525661 -1.1550417 -5.768627 1.8022113 -3.9423735 -2.0764163 3.3061278 4.858164 3.396349 -2.2459593 4.1858873 -3.1232746 1.5545924 -3.2753844 -1.3611789 -1.464252 -1.8413349 -2.5059042 1.3065779 -0.26365364 4.1297464 -1.6771791 6.3578744 3.5404425 1.105486 2.2687776 1.2694622 2.6238983 0.27721524 2.9399676 3.5811627 -1.8687906 -2.5129473 0.087862074 -5.1311774 4.886523 4.4933605 -1.2816298 -0.68681073 3.507817 0.2719337 -2.6801252 0.6105507 0.7622087 4.3137517 -2.4479754 0.5903444 -3.1610827 -0.18229316 -2.6860237 2.2893412 0.841028 1.9147258 -3.147434 -2.8812969 0.40838557 1.752131 2.668978 -3.7692256 4.1342683 3.2508187 6.465668 0.33018047 -0.41820574 -3.8861961 -0.45531407 0.60887766 2.7660828 4.1878214 -0.28274977 2.29367 -2.4056659 0.60663706 3.554616 0.4220582 -3.7109354 -3.9424493 1.048616 -3.201676 -3.4597619 6.1160836 0.08037727 -0.15229446 -1.7032113 -3.4119363 -2.781326 -1.7538536 3.519373 -2.408025 -3.7162075 2.5391529 2.3923159 3.4712224 2.0655959 3.2718675 -5.9486227 0.40930796 0.88848066 -1.778267 3.4780226 6.273448 -3.0805418 1.2307291 2.0390053 3.1943517 -3.5727844 2.5397546 5.8466864 -1.5502197 -1.57054 -0.59114677 8.386399 0.18301421 -3.6967468 -0.7255467 0.83463573 3.1526687 6.6003647 -5.9686017 -0.76123154 3.2256107 -1.8865374 1.443711 1.2827795 0.25215355 -6.91898 2.0808525 1.4496334 1.412086 4.0900555 4.1822 5.7568917 -1.8752323 -3.4350326 -0.45965296 -1.6243818 -2.7507622 1.887727 1.1792855 7.2172294 -1.3552887 -0.45484564 3.9186954 0.5327381 5.205202 2.091129 -2.7482567 -3.304168 1.5007939 7.2027946 6.793516 -3.0786383 -5.5810957 -2.9684749 -1.6109238 -5.146563 2.6113315 2.2107847 -0.53652066 1.5909238 -0.12580517 3.5355396 2.496159 2.464013 3.923442 0.1296157 -0.78401977 1.689657 2.413653 1.7945046 1.7859727 -0.24983472 -1.2726213 0.66994697 2.1406941 2.9571128 1.8339269 3.9199774 -0.7487157 -2.4125514 -0.426718 1.3019981 0.40793115 4.460728 -0.8762011 -0.60733896 1.4507608 -1.9343855 2.954381 -2.1368828 1.0973412 4.07479 -2.9524994 -1.1421235 0.412273 1.1080031 3.7429614 -4.332029 -0.96972525 -2.427042 2.8647966 -3.0703292 3.4277413 0.7384206 1.6152263 -0.98065394 0.63045156 2.7897782 -4.104273 1.8267667 1.0039648 -4.6918306 -2.5686774 -0.48226798 -1.1256361 1.5993031 -1.7922037 6.7950826 2.0204477 -2.9294486 -1.4050072 -1.0836235 2.4758034 3.8510768 2.2000852 0.21838298 3.8108668 1.22572 -2.6052313 1.6379875 -2.5057807 -1.9030511 2.6290956 1.505579 -2.5825984 0.44764727 -0.42595965 0.5429124 1.1768966 2.5825062 0.23129845 4.237443 -3.419449 2.399959 -0.6106174 -4.744329 -1.2024152 6.5108833 6.5757165 -1.4468699 -3.6292605 1.2389688 1.0380676 -0.58695364 1.1612589 1.0101612 1.2671839 7.3178797 -1.3051744 -2.4997396 1.2341341 5.3409123 2.346831 2.1753519 -1.2569926 6.6640854 -6.2516565 -0.93201053 -6.166063 -3.241462 0.33597016 2.9662282 2.5884974	D-glucitol is the D-enantiomer of glucitol (also known as D-sorbitol). It has a role as a sweetening agent, a laxative, a metabolite, a cathartic, a human metabolite, a food humectant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a L-glucitol.
54686764	-2.044474 7.637234 -8.498002 -4.6633606 -2.6859732 -10.193887 -5.5040293 2.359787 0.88468623 4.178468 6.0313597 -10.701315 -1.5267415 10.661113 4.5574956 -1.5601456 9.267416 -2.038821 -21.743351 5.4246817 -1.5314473 -12.443512 -3.630767 -3.4720738 -0.46881035 -0.23237044 0.5568563 10.61106 0.4074518 -9.256169 0.7476522 -2.0539973 2.5413923 9.742666 7.477059 2.3588421 -4.0984936 7.10143 -0.9184524 -1.2175772 -6.5719066 1.6698844 2.0607722 -10.361123 -1.5177292 -2.0196428 3.9390223 -4.691115 -1.4262774 9.772251 7.2632866 -4.013049 5.640339 3.1447563 1.7554014 6.691775 -8.627629 -2.3270733 -6.1014776 -2.775932 -0.6510872 -1.67477 -2.6744094 8.398641 -6.522707 0.8558749 5.9788613 9.355446 -4.7836437 4.7123556 2.8456254 2.003043 -7.3197474 0.46123272 -0.7502661 -6.924136 -6.383854 10.253277 10.8114605 13.398278 -2.5823762 -5.529788 -3.5221682 5.030525 1.8586475 -3.461979 3.545502 -1.6831127 10.447738 -5.9380693 -0.41083512 -1.1433108 -3.2436943 0.61951226 -4.172057 3.8218195 0.20239909 1.6569864 -3.9672637 -0.97979414 5.54026 -11.063093 -14.066354 -0.58051956 10.06635 1.7506291 -0.026640717 -3.607864 -4.415921 0.0050440766 -6.903545 -1.2817794 -1.696507 -4.4532504 12.664131 -5.300922 4.941662 0.6269606 0.9683693 9.892702 3.5705574 -1.7520521 -8.413735 -1.206101 5.7096376 -9.663066 9.387854 5.2498474 -4.9113545 5.2239804 8.037785 0.23645046 -13.137977 5.064772 16.369545 5.9252152 3.9492393 -1.1952287 9.071509 10.289552 -4.326577 -3.346835 -3.8172452 1.6236836 9.188337 -4.9980364 -5.4312153 5.4903708 -11.042837 -1.1487626 8.839828 -2.6176224 -18.022915 3.806452 -3.1104622 -1.7799916 13.751988 2.0830216 -1.5061951 -8.517133 -5.6315045 2.068308 -5.6996536 -2.8711815 3.9861495 -7.1458535 19.774017 8.398912 -7.573391 -6.9991374 -2.164631 4.890861 9.573531 -1.0399786 -0.8650492 -4.310873 6.021632 3.2403207 -5.3285275 4.6925616 0.43252236 -2.3569283 -12.349396 -5.1933355 2.9331605 -5.2067857 -7.4245415 5.811274 0.5555892 -0.2419941 7.116912 4.4369774 2.0119295 1.6789359 -5.3010373 0.049477465 8.775151 -3.2680254 -0.31758162 2.5107546 1.983545 -13.006735 1.9003817 5.9530463 3.284605 -0.4485354 2.7564342 -0.9044652 5.9458523 4.3204217 -0.14805235 9.335622 2.0346904 -3.9611301 5.56939 2.883585 -0.072223574 5.140726 -1.1743201 -0.11686218 1.2280635 -11.3015 -3.6638346 3.1728394 -6.054443 -5.034808 2.5796454 -7.29806 1.965498 -3.9168646 7.145078 5.8525 2.0004861 -0.38610148 -4.229712 3.4988923 -0.5734302 -2.4984968 -1.0178716 -5.505457 -2.8720324 -5.248855 -7.5706043 2.659948 -2.3515308 -6.0107617 2.3921344 2.1380565 -0.5740808 -3.8986568 6.099616 3.9140117 -3.3503423 7.3638096 -1.1434995 2.9568272 5.420128 -6.8965 4.329277 -2.9928648 -1.0160753 -7.726769 -4.80836 1.2359769 -5.652928 0.728238 3.7129161 3.2444944 2.6698272 3.2085035 2.1342185 -4.4120708 -0.30353865 13.295362 9.578291 -2.3784406 2.1327348 7.2629876 0.23623937 -4.360991 -13.946577 -9.267999 -2.3750284 6.4085693 3.9033241 -8.587422 0.5269997 0.01858779 9.811565 1.9797571 -0.6283613 -3.2197232 11.681231 -0.112837315 0.36742878 -10.313568 9.020504 0.84283084 6.299039 7.7656307	Demeclocycline hydrochloride is the hydrochloride salt of demeclocycline. A tetracycline antibiotic, it is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug. It contains a demeclocycline.
11954140	4.771552 5.3884377 -3.7201698 -1.7154307 -4.5849767 -5.2994266 -5.4704747 -1.3962941 1.5601034 7.759927 7.149961 -5.39449 -0.5380551 9.918385 2.1242375 0.5887995 9.785658 -1.7857159 -7.8794413 5.633148 -4.93182 -7.81084 -8.505611 0.0633954 -7.405484 0.66090417 -0.15724766 13.403436 -0.34589747 -4.9134326 0.18067078 2.1504042 -0.9002686 4.678061 7.7365904 0.7071483 -1.2448106 3.777836 -3.3074162 0.4385242 -4.1831474 3.313533 9.772229 -1.7250342 0.007899657 -3.2717607 3.141597 -3.6222959 -2.9517815 3.8963442 5.8970494 -4.3058424 4.1572623 -0.35527286 2.75524 6.456604 0.57622516 4.344519 -1.8619118 0.5371249 5.5822954 -4.4502144 -4.1100907 7.412436 -4.242364 -0.7647399 2.8291755 4.820876 2.2072654 -2.265456 -3.3252099 2.022562 -5.1307154 -0.46026438 5.112212 -5.6025896 -2.4943435 7.663059 4.695927 4.093975 -2.989519 -2.5292478 -1.3017336 7.311363 2.317512 -6.968779 4.3050966 -3.662728 11.27952 -5.026987 3.75821 -1.1443366 -3.289239 3.2713623 -4.1976213 5.3778667 -0.30236688 -0.035393976 -3.538954 -1.9066203 0.07856496 -9.876896 -8.814741 -0.27042192 4.9737153 2.9464445 -6.615789 -9.01091 -5.6075325 7.677345 -8.552073 2.3693838 4.3218465 0.44611108 6.0037313 -4.715893 -1.0068034 -1.5056715 4.397027 6.0412135 1.6673315 2.5414171 -2.8690264 -3.4562142 7.114208 -8.905248 8.749879 4.128318 -3.0854023 8.71259 3.817084 2.1032944 -8.400046 0.8721467 7.321791 3.4251344 5.755803 4.40713 7.75143 7.761557 -5.071708 0.3628443 -0.47542274 5.0063972 -0.60969174 -4.787066 -5.0386443 3.7326572 -3.422976 -0.51150185 -3.7687368 -2.2155304 -5.768573 1.1965628 4.6094356 -2.3125892 4.974469 2.835281 4.14869 -3.2277858 -5.311152 2.855588 -7.008559 -3.6979735 -10.1472645 -2.9642212 6.17374 0.9759482 -5.0961165 -2.706799 -1.1075953 2.6420274 1.9158013 1.6522863 -1.769737 -3.7074633 -0.21563834 7.855536 -1.5350765 3.901546 -1.8409572 6.4428873 -8.0286455 -1.068508 4.6177053 0.19107378 -4.0398927 1.8912911 1.8069769 2.3861914 7.6712523 5.6819124 6.3010306 -6.4501343 1.2121322 0.98266274 6.9856496 -0.20421824 1.2188303 2.2916684 2.447743 -1.3909218 4.861188 5.941219 4.3911004 6.3599477 3.0765786 -0.30556005 1.853723 5.98267 -0.81834507 -0.024455085 -3.0096104 -5.130893 3.652125 2.1978724 0.25127614 -4.5898595 -1.9469589 2.260782 5.068893 -4.9265137 -3.7534494 0.07697006 1.345471 -5.6419272 -0.42814818 0.29852805 -0.52359724 3.5964084 -0.8053896 -0.5047488 4.166451 -3.0206883 2.3878827 4.446329 2.2223306 0.116875574 0.10987601 -7.461487 -4.6428943 -1.3944006 -4.3143864 2.2738714 -6.505512 -3.0623496 0.78647196 5.5243654 -1.6052228 -4.2834024 2.8174205 0.8459914 -2.3635397 2.1111493 -1.3190011 6.402604 5.1711254 -1.962029 2.8596244 1.3764236 -6.046838 0.85933256 -4.81049 0.5970252 -6.5274725 -3.8641765 0.8111392 -1.9992199 3.8258111 -1.5416886 -2.1717231 -0.4886152 -3.327603 7.473141 6.109104 -2.8119698 -2.278262 -1.4360739 -1.9689609 -7.021676 -9.843953 -3.4322622 0.81018376 1.3639976 -0.19293119 -6.6585655 -9.470881 -0.5300311 7.942856 2.747298 1.5078715 -1.6069677 10.10584 1.111892 -2.986481 -8.495736 2.6715357 -3.0455275 0.5566939 4.559918	A-norpregn-3(5)-ene-2,20-dione is a 2-oxo steroid that is a derivative of pregnane obtained by the loss of a methylene group. It is a 2-oxo steroid and a 20-oxo steroid.
9544103	7.683894 12.384743 5.832642 -18.457554 3.0211277 -11.570646 -9.410725 14.066841 -14.314431 10.194503 16.176392 -18.139341 6.37886 -8.826225 -4.4182124 -10.972805 -0.022820607 17.20377 -23.109295 -2.7920089 -10.7064705 -5.9961376 2.9665675 -31.652872 -6.866577 17.576284 1.1563169 23.516197 -15.826793 -14.427908 2.5687473 -13.427723 -4.362067 13.951055 19.525755 14.372794 -11.8191395 34.338116 -4.3348618 18.121073 -4.6782866 -22.285828 -2.3865573 -8.149127 -25.46211 0.27892214 -6.659656 9.591018 -3.210266 15.764093 19.117674 10.699123 15.52029 14.458685 11.408593 -19.104595 3.0410738 -3.9332952 0.965921 -7.794807 -4.8621626 -27.120123 0.5486176 32.55382 15.009231 2.581304 -0.6229177 -4.233892 12.820768 -6.4830894 0.34674728 -4.4679437 -12.981105 15.009194 -6.00744 2.0913444 -4.8031874 16.992111 5.5040984 4.7211995 -16.961126 -3.0259464 1.5236747 19.171955 5.6553426 -0.11299896 7.6157684 8.71871 31.513268 -18.282534 7.647768 16.068644 16.749361 -3.202334 0.6688268 -3.865951 5.6919527 -1.229336 15.373369 17.675055 13.330467 10.599424 -12.805031 -1.9159712 -24.795965 13.628893 4.820554 0.82307935 9.255064 23.559696 -10.796121 13.195631 -23.15147 -4.9178524 0.95964396 0.99689674 -6.92269 11.011569 16.191027 23.35475 30.769054 7.6946335 -12.007329 -2.0878587 12.296103 -41.046005 19.232494 29.403143 3.1440086 19.435888 29.855124 -19.011913 -10.004031 11.3637 19.195261 -6.625038 10.493532 8.472876 33.503788 2.0278177 -17.311745 2.8086064 0.18836582 11.39981 27.274158 -40.505962 -12.321417 27.205309 -22.283117 2.839631 6.3114986 -0.005327627 -18.555084 7.069569 -12.884684 9.389254 14.044357 27.154945 39.818718 -3.7179818 -28.924889 7.1633854 -13.772603 -19.277615 20.036879 2.6527061 14.359579 25.753616 -13.906529 19.83022 12.059282 22.180412 -4.8711967 4.808731 -6.4153447 -1.2195003 34.875885 12.393561 -31.272768 -31.079012 3.9066408 4.2223663 -12.13659 3.9058022 18.432003 12.092018 -6.3770328 2.3632321 13.178869 22.53808 4.384212 34.29911 -5.5535 -1.9798266 0.07174498 3.0612605 5.8451853 18.440723 13.590785 5.8265986 -17.634542 -1.4704299 8.566963 8.53022 4.830302 -18.924656 2.8117697 0.30872667 0.99434566 2.3298252 -13.2379055 -1.2068226 15.238908 -25.39193 2.083493 -3.9489174 -15.484552 -7.653593 24.518082 -8.545369 -9.118904 18.659143 -15.866988 13.365366 -47.928425 8.188572 -13.911268 1.1925112 -16.98272 17.81853 4.039712 5.758634 -13.254211 -14.933528 3.488672 3.2307863 31.526133 -1.0989634 -13.038715 -0.36540967 -3.438255 -6.5609207 8.853117 -6.61626 6.3009434 9.074644 5.99532 -5.1104274 -10.336029 22.660069 16.578434 -3.3551772 -4.054237 2.9339924 5.522727 -8.709453 17.86253 -18.957777 -17.529434 -11.518807 6.143759 -15.37761 -2.4242535 -12.056948 15.201238 0.022674382 1.4399803 -15.894992 19.727552 -8.9328785 -14.144518 -10.403535 4.5503573 7.538432 1.2812756 31.40163 -10.807424 -10.760868 19.971197 -11.229058 -14.761237 0.12876162 -9.005143 -5.640386 22.126532 13.987705 5.395173 -7.360669 16.937645 16.038027 21.603973 7.3020782 16.246664 -0.6587956 11.629633 -16.408867 14.973161 -1.0173453 9.14221 13.151535	1-heptadecanoyl-2,3-dioleoyl-sn-glycerol is a triacyl-sn-glycerol in which the 1-acyl group is heptadecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 53:2.
7824	0.49224314 1.5170159 0.49825296 -1.9304833 -0.3784948 -1.8146887 -1.5811201 0.39536393 -1.8325727 1.1270778 2.532692 -2.6880789 0.9322555 0.04770261 -0.6288155 -1.6362401 1.2257457 0.75501025 -3.3152246 0.85550404 -1.0149233 -1.0476639 1.0121677 -2.9287338 -0.9401417 0.2600767 -0.14705178 2.5048077 -1.669906 -2.3912055 0.23573238 -1.8397325 -0.5468616 2.8253617 1.7970471 1.8417349 -1.6002226 3.7425544 0.573051 2.4793348 -0.58965373 -0.84881973 -0.13140634 -1.5370554 -2.4773695 -0.8609154 -0.42857772 0.6133112 0.4145794 2.3924358 2.2855551 0.43594134 1.5638446 2.2851539 0.9691094 -0.80845135 1.0507511 -1.5782508 -0.811295 -1.230782 -0.88998985 -3.097835 0.25244752 4.157986 0.84060353 -0.035360098 0.23958865 -0.2669452 1.9123638 0.2126754 -0.21344504 0.3698935 -2.196094 1.3076063 -0.6395161 -0.618899 -1.7365179 2.4061103 0.38907656 1.2653437 -1.8863529 -1.2104881 -0.70999396 2.4850848 1.3525167 -0.3194038 -0.012766808 0.3586364 3.577743 -1.640804 0.3682614 2.2688107 1.577469 0.89615035 0.51778156 0.6109631 1.3424792 0.06902529 2.257568 0.46488264 1.1056542 -0.1529674 -1.7361617 -0.84218895 -2.5252006 1.9663538 0.5864609 -1.8078597 0.20094854 3.1954577 -1.4455041 0.26568574 -3.0724168 -0.5342122 0.030882746 0.52892673 0.1817739 1.3288871 1.3885847 1.3255465 3.2591739 0.50468 -1.120148 -0.58439213 1.4338628 -4.509784 2.7677195 2.1946144 0.8706821 2.496795 3.4453173 -1.381223 -2.354883 2.6348076 2.2247443 0.14061123 0.902499 1.7257903 4.529227 1.619634 -2.2712102 0.20169719 -1.5300908 0.7380716 3.5006034 -4.584183 -1.630251 2.6609457 -2.2266681 1.4430239 0.41840184 0.3967886 -3.0910194 1.4185703 -1.0878121 0.8308377 2.0138602 2.9747958 4.9151177 -1.3481367 -4.6095753 0.44043028 -1.649906 -2.2719166 2.2104259 -0.7220234 3.0783198 3.4934278 -3.0716028 2.1417208 2.2185457 3.5184479 -0.507882 1.5241989 -0.49275273 -0.24485579 4.2409616 2.710003 -2.9930336 -3.6486387 1.1818006 0.22909546 -1.4562445 1.0108297 2.4094193 0.47966185 -2.063604 1.072505 1.1816334 2.410286 0.4298739 3.4132957 0.34771731 -0.6345098 -0.05507752 -0.3903672 1.9655588 1.7268535 1.268843 0.66771835 -1.8659943 0.08897428 1.1511256 2.104787 -0.056866024 -1.018632 0.657864 1.2018967 0.3688249 1.8057066 -1.6624166 -0.23240024 1.25337 -2.8136427 0.7952437 0.035245754 -2.3064415 -0.778595 2.4224594 -0.31958708 -0.52287817 1.8374166 -1.9345428 2.1837058 -5.074036 0.90186423 -0.66403633 0.92169267 -2.171745 0.66617906 1.3081288 1.1021097 -1.9804355 -2.5173812 0.7459487 1.3829837 2.9911835 -0.3438646 -1.6804963 -0.11031184 -0.13660961 0.38309884 1.0603888 -0.41461504 0.04960232 -0.32307616 1.2541099 -0.30213207 -1.5155864 1.3135443 1.6431913 -0.4661275 -0.7960306 -0.7541642 1.1094224 -0.44057077 1.6270754 -1.3467691 -1.4841444 -1.5812881 0.6844554 -2.0853953 -0.8694587 -1.0007207 1.9082289 0.3215628 -0.36213547 -1.4615641 2.1201925 -0.8085213 -1.0994151 -1.7814164 1.7857035 1.5851529 0.61035866 1.9318738 -0.8428006 -0.83140534 2.1316965 -0.8446801 -3.1929152 0.22746259 -1.5905516 0.20500058 2.7808464 1.1507249 1.6958694 -1.3665771 2.054645 0.6093401 3.6368966 0.95453054 3.123505 -0.9972448 0.8534562 -2.9490016 0.9121625 -0.2762505 1.0531564 2.7525492	Methyl hexanoate is a fatty acid methyl ester derived from hexanoic (caproic acid). It has a role as a plant metabolite and a flavouring agent. It is a fatty acid methyl ester and a hexanoate ester.
70788961	-2.4730859 9.060895 3.8149328 0.7069978 0.9869939 -23.517277 1.5918518 -1.5581402 13.994326 4.8553 -1.8404897 -6.617128 -12.596148 10.228739 5.866894 -2.0902188 6.5354114 -9.5797615 -29.627861 13.274895 -6.978875 -17.413855 -12.299107 -5.005397 -11.116629 4.0666933 0.7423444 6.664078 2.0911772 -6.2237673 2.7812634 -1.2149479 3.7310083 10.568165 21.284746 -1.5454277 -7.3204303 11.366508 1.3778282 -0.2596019 -14.072774 3.8554518 -2.4797397 1.4644192 -3.2876775 -0.19473931 -1.7519472 7.5597324 -0.97273296 24.258026 7.034409 -3.7953382 11.28777 -0.18585473 17.11351 1.5685214 -5.556579 11.002741 -4.8859863 -2.3024077 4.090337 -8.406272 0.6709246 7.08564 -6.5765257 -1.2101766 4.2093 6.669727 -2.1652143 -9.450872 0.81181085 6.1342554 -11.33037 5.1078506 1.1147488 -8.250259 -18.61086 13.868815 -1.0676448 3.263037 -10.334093 -7.995366 -5.7539887 3.5245488 5.723039 -2.19698 10.587945 2.2487743 8.604624 -4.671019 -1.4081008 -1.2460623 -1.3708738 2.5370522 -2.0923626 -5.953629 8.888749 3.8347087 0.91852915 -4.1941648 11.706761 -1.3611127 -15.334583 0.42093456 12.826932 5.2974343 0.12071468 2.5630298 1.5422755 4.3662477 -8.292191 7.649878 5.7863216 -2.903495 17.805544 -11.689727 -4.291434 5.236477 12.103167 8.960187 10.887733 3.4761152 -14.536294 -4.009975 6.161719 -22.60391 18.678143 8.196318 -15.647877 8.482748 -0.029915258 3.683322 -12.966014 18.30114 25.591312 5.2208843 6.95811 -3.8168442 15.55893 15.477237 -9.631657 0.107376166 4.846385 3.9089565 24.788578 -5.6152415 -10.129211 18.661016 -15.108994 3.0264745 11.298719 4.8397665 -9.861282 4.0405817 -1.4061089 7.5758567 21.881752 10.5913 21.30077 -5.733671 -19.566204 1.6336334 -9.132033 0.058292896 6.4085126 -2.71862 33.10289 8.377093 -10.970744 -1.0509583 9.313998 13.077893 8.681296 -3.1682835 -3.5427978 1.5628618 12.62697 12.575581 -2.791184 -1.6714243 -13.829513 2.601103 -11.559106 -1.4532723 1.4765987 -5.1120043 4.7226315 -10.649268 4.6356783 -1.8965985 7.0353293 6.294273 2.5526357 8.37698 0.8776435 8.903967 1.2865801 0.91781694 2.385081 2.2426984 1.8737881 -1.7128053 6.9108253 15.00337 7.1164346 -0.88404393 -4.0894313 1.0431271 -0.40929344 9.208401 2.476845 -2.3246229 -9.482253 -4.5672565 -6.576528 9.719685 -0.9182109 1.2447574 4.7062917 -8.211952 -3.141377 -3.7923524 0.99380046 11.367274 -4.7188087 -12.615518 -12.252956 1.2888331 6.2907147 4.516444 0.5782281 3.2498071 4.3481855 3.3641632 -3.9011886 1.1840214 13.414605 -0.8013664 -15.215281 -7.004737 -5.3583813 -3.0793128 -1.8223314 -0.8745747 9.686995 3.3291035 1.8517839 -8.347532 -2.108128 -3.536234 3.7633183 3.5211267 -8.536939 8.346976 8.883628 10.801137 -0.1716196 -17.846174 -7.4030914 5.5218115 -9.95463 -6.075133 2.648861 -1.1024251 2.7689176 -5.030992 9.0949135 5.82149 10.814197 -0.852202 1.0682516 0.4093733 0.43037325 -0.43485433 17.497955 16.265364 -0.85585326 -7.972148 7.725817 7.56018 1.8110057 -5.332975 2.4300992 0.42599183 10.704379 -10.709495 -7.589761 -5.274238 13.965557 4.393189 3.6192284 -7.444957 19.84824 -1.6456566 4.604843 -16.34386 -1.9311458 -4.5845556 8.1173 3.9864538	Alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosaminyl residue at the 3-position. It is an amino trisaccharide and a galactosamine oligosaccharide.
102026334	-3.2429342 17.99809 8.435836 -3.6678512 1.9995714 -43.235348 -5.8678036 0.033237338 15.790041 9.219312 12.319834 -19.024714 -9.549637 22.634386 15.375663 -5.3942266 13.153827 -10.646566 -53.3216 26.533646 -11.406235 -28.761753 -14.9361925 -19.138315 -19.972143 5.5569353 5.9416513 23.018007 -0.7074545 -14.294522 3.0354075 -3.923499 9.364819 18.480742 32.83288 5.872788 -3.03446 20.435612 5.938035 0.5337565 -20.090284 8.374009 -4.066165 -4.71491 -2.7337732 -3.4905257 5.90154 2.606723 -0.9974028 35.964607 19.915466 -4.2129493 15.736006 3.5745316 23.9443 1.7431533 -11.608102 11.428971 -6.143614 -3.6427984 2.07031 -12.688662 -3.8007069 13.644136 -8.763907 -1.7522464 5.926425 6.95383 0.47892997 -14.468985 6.3053527 8.386363 -16.60963 10.952342 -1.3843417 -11.963277 -36.43943 30.643473 4.744488 14.182628 -13.205306 -17.641615 -7.4266763 4.931486 8.962596 -4.9382477 7.965782 -0.13623206 21.623005 -11.870813 -3.7156942 -7.32865 4.084275 5.1105385 1.0000452 -8.444364 17.377539 3.0821733 -5.995505 -5.3670654 15.42351 -7.145813 -27.61371 -3.7224863 16.002098 11.4183445 0.92668 -6.719858 7.9672303 8.394013 -13.433081 6.221793 -1.4542987 -8.338106 31.151957 -16.496792 -6.181673 11.249005 19.082699 17.73206 22.906504 1.8705053 -20.887833 -8.759672 17.050308 -44.30168 31.411932 19.90157 -25.856846 16.27946 2.5815988 4.155663 -26.903498 23.504768 43.70284 13.044873 8.885969 -9.6881895 27.423613 29.593763 -14.505932 2.1312046 4.4741054 8.72281 45.59775 -23.33138 -16.904823 26.406761 -23.345036 6.171779 23.304842 2.2492144 -27.782623 8.175704 -3.6851122 16.152094 30.589914 15.602212 35.030117 -16.205864 -34.670322 4.5828214 -11.615976 -5.248645 21.004185 -6.238311 53.885227 20.634207 -18.034452 -2.493677 13.591626 22.205551 17.824827 -5.0309377 -1.3179785 2.5108163 26.17274 19.302261 -10.655625 -0.57167304 -9.983365 0.6458588 -26.801083 -4.569366 7.890321 -8.003568 -2.9934924 -12.824729 0.8535781 -1.4845219 16.398186 8.626323 7.2970786 9.077761 -0.87896377 15.465501 9.953305 -0.75393903 5.320141 2.3551102 2.2967408 -7.4654875 12.110938 22.65045 9.082643 -4.209 -6.5153704 -3.1215794 5.5410547 14.452953 1.5262291 2.0104122 -9.2002735 -9.942979 -2.343458 13.48058 -5.2672834 1.5032415 9.621092 -14.361717 0.5075698 -6.1969795 -10.172122 14.734259 -13.000676 -14.21398 -11.42846 2.6022499 8.948333 2.7183313 6.177217 14.975175 5.799001 -2.0904312 -8.171237 0.08228916 17.832596 -1.7149535 -24.512062 -13.06025 -7.3024163 -9.072484 -3.8666437 -3.3733103 16.022278 3.9440584 1.3299482 -12.544093 -6.883938 0.2397011 5.8972945 12.67631 -6.120694 9.139251 7.769563 13.6406975 3.494206 -28.914608 -12.267098 -1.4687003 -13.170548 -16.364597 -2.2329173 1.1437888 -3.4131045 -5.1195927 13.715812 6.774063 13.177523 0.59001815 1.0628829 -1.9573841 3.447714 9.299747 29.712627 23.084778 2.4443824 -4.3631854 15.028665 8.435697 -8.16273 -9.605542 -4.7442684 5.666965 19.98913 -15.497963 -2.3878953 -9.671804 24.29986 7.64536 5.792544 -6.1382194 33.647835 -3.5971024 10.86232 -24.194284 -1.6994135 -7.814772 15.323151 14.215603	Curcumin 4'-O-beta-D-gentiotetraside is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a tetrasaccharide derivative, an enol, an enone and a glycoside. It derives from a curcumin.
46173958	-4.506172 9.7035675 -4.43075 -7.690808 1.6086154 -26.138083 -9.362226 3.1715207 1.4908457 4.572678 16.875261 -19.38009 1.5030068 29.657093 21.820232 5.304135 18.912094 0.306817 -35.18399 13.676599 -8.3427 -22.881794 0.6388655 -15.350486 2.5182655 2.8262215 1.8295983 25.665941 -2.4408393 -3.1934295 2.7736397 -6.741629 14.234286 15.062519 7.068936 3.399599 3.2361107 7.250021 0.025849579 -11.401777 -10.769452 3.8682268 1.528817 -19.000078 7.466458 -10.611276 19.593767 -10.200509 6.484108 26.298784 16.520891 -2.4880443 12.202183 7.5869355 -0.58132195 12.398231 -25.034307 -3.457628 -6.657963 -4.946565 -4.7617455 -10.102632 -7.0540175 9.794182 -0.37547413 -10.479404 7.4269023 9.028629 -4.915229 8.7302065 8.316048 -2.8404562 -1.9307058 3.5034945 -2.3393726 -16.43696 -21.212057 32.1507 23.27752 15.304636 5.218945 -11.467472 -1.1128052 -2.0522206 3.9631364 -8.3992 0.60068524 -10.882245 29.117064 -10.290396 1.0035474 -17.286886 -3.9471111 -0.34230584 3.1553648 6.239666 6.7143064 6.1245065 -14.371834 -3.238978 8.169896 -24.147541 -25.934189 -3.2449832 21.71824 7.7137685 -4.410861 -9.08105 7.089655 -6.403161 -14.09344 -2.3394613 -0.8749432 -1.7116688 26.487812 -16.406435 1.3783258 -7.262203 10.134691 20.384184 12.458933 2.2112644 -17.671732 -8.1656475 23.989481 -24.795933 15.814762 15.541361 -18.067457 10.383794 1.6827539 4.608226 -25.033335 -0.33710855 35.52461 19.88299 -3.110978 -10.035487 13.201647 22.455723 -10.239911 -4.0851707 -1.3082962 11.832017 29.665154 -19.437557 -6.2097178 4.221313 -23.061295 3.6157029 22.080788 -6.395953 -40.878345 10.274513 -10.174234 8.510294 23.541952 3.8068182 -2.2815788 -22.715734 -11.705463 2.1221104 -0.7196784 -10.703396 17.899607 -5.9183464 39.33622 13.820449 -10.305985 -18.733809 -3.6059504 10.412542 20.705997 -7.055784 2.5558007 -3.452015 9.487272 5.3248363 -10.413247 16.369406 5.642007 -5.8125005 -31.453802 -11.461299 10.591424 -7.8205137 -11.9288 2.7596803 0.8248265 6.700634 11.316372 0.17441693 2.5421047 4.584696 -19.254772 1.2169102 15.27749 -8.908183 -3.4411654 -2.1894052 9.897563 -23.367188 8.855334 12.848679 -0.26527247 -6.0556617 -4.08984 -7.661502 12.892016 8.144617 -2.6037831 15.851737 -3.1021423 -10.258966 6.499038 5.1566725 -2.2759333 10.25056 -0.4740848 -12.2064495 10.229235 -25.77887 -12.004626 0.28033462 -15.806479 -12.487399 10.577707 -6.677764 5.785268 -11.084186 19.10007 21.523457 11.313312 -1.3238662 -11.785597 -0.6082953 -6.0504537 5.2634153 -5.1516137 -14.843021 -0.037409216 -17.627504 -17.976805 2.020205 8.683556 -4.5758495 2.5745459 -3.6564972 -4.819147 1.0110376 6.0291452 23.659632 2.4808536 10.411935 -5.948133 2.75173 7.1309342 -22.631388 -1.5578532 -9.568958 -4.932555 -14.646006 -10.747159 7.4927936 -21.972044 -0.5617564 2.354274 3.3717208 5.2355685 13.830124 10.046643 -10.186514 -2.7174513 28.454382 24.994114 -2.8366644 12.303708 15.58816 7.0640354 0.16504093 -28.283123 -17.290564 -12.958394 17.08374 18.59816 -19.904871 1.3051039 -3.7901487 24.025692 6.764461 -0.5196374 -2.0921435 25.451935 -1.2418028 4.4047256 -19.565723 13.407422 -14.854327 11.18472 11.458715	Cinnamtannin D-1 is a proanthocyanidin found in Cinnamomum cassia. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.
71581123	10.723272 22.146122 8.189749 -14.481782 8.578574 -26.319664 -6.799839 21.363468 -0.60261333 16.95607 21.879604 -20.457224 0.21281935 4.0747824 4.016499 -14.903365 3.6794994 6.234595 -37.909092 9.603633 -24.947523 -19.997137 -17.439112 -28.959517 -18.69403 16.199825 4.46981 25.310757 -13.931055 -19.338951 -0.14198133 -7.2884865 1.516011 20.242245 25.743793 13.669167 -1.4660662 32.534462 -2.8358793 12.228646 -14.824944 -11.3440895 -4.2294607 -9.685208 -26.5101 1.7019215 5.2951937 2.667146 -5.052561 12.647647 28.76422 2.932831 19.898136 15.884358 22.234158 -14.017366 3.8876293 -3.6814826 -7.7217584 -14.797617 4.059129 -22.309797 8.3596325 25.232086 4.8166347 -0.4262104 6.0675535 -0.14108044 8.746929 -2.1310968 0.5197073 4.0015936 -22.652395 13.038012 -3.7833676 3.3349297 -18.070797 13.023655 7.795183 6.251851 -14.91165 -11.91384 -0.28451455 14.623667 4.1790714 -2.1517596 15.412896 10.86774 27.062405 -15.090054 -1.0478123 6.788438 13.380873 0.5141501 -7.295549 -1.536034 15.832454 -1.6536019 11.449215 12.008431 14.698293 13.594723 -15.137974 -1.3894768 -12.441802 3.3104587 3.292716 -0.575156 12.995411 30.096895 -22.638895 2.4763005 -20.16247 -4.332781 15.804165 -0.21664679 -4.9638834 3.6981468 20.202837 22.744614 31.821539 0.8684825 -29.671318 -0.6756133 15.990014 -38.861496 33.812706 26.297497 -0.8135773 27.009726 24.464382 -9.137923 -19.680418 21.016136 30.140612 -1.6535707 13.519417 2.4416592 38.10298 14.018349 -7.527994 -4.401403 5.180322 20.889624 36.377487 -37.08244 -9.689923 36.745277 -30.456795 3.3114214 17.078156 0.87114763 -28.591505 4.2963133 -11.163206 8.602374 21.929127 30.162909 36.607227 -10.58014 -22.895634 5.9155474 -25.353258 -18.028801 17.732506 -9.70671 29.69218 21.891094 -22.073458 6.9331512 10.90749 20.17485 8.636316 -5.9684105 -0.8595623 -7.3809004 35.905647 13.383099 -11.8107195 -18.489948 2.7911713 1.6460901 -10.74553 -2.2883713 18.802391 5.3957715 -5.1430063 -2.8845696 9.192364 9.344503 15.519162 25.724464 -1.6505266 -3.6783342 -8.031695 6.6061487 3.231861 3.821463 3.2241313 0.482446 -15.8429365 -11.283574 14.3395 19.549206 4.6605906 -5.1845937 3.530031 -3.204068 13.247409 12.500709 -3.046042 2.6071265 6.317509 -7.290118 0.0019306242 7.7227125 -10.790532 4.7412186 21.766193 -4.5018764 -6.187709 -1.2330563 -14.345169 11.349714 -35.12641 -7.5870543 -9.205564 -1.2340645 -5.807796 6.159135 -1.6599491 14.449893 -10.832485 -10.996895 2.3622217 2.230759 29.86556 -4.8661036 -5.7934933 -3.636159 5.7239084 -4.1301985 2.15425 -9.719462 14.999296 3.9344842 5.991946 -8.547546 -7.5009665 8.746239 19.849155 5.627755 4.69433 2.321555 -0.5909946 4.5256844 11.532533 -26.635662 -12.896779 -9.6187935 0.8658244 -13.664044 -3.8104615 -7.9048953 12.533633 -4.089113 6.426396 -3.8877165 17.880455 -9.155801 -6.5773664 1.9432918 15.22316 2.0056167 20.568209 17.230274 -4.6861525 -16.782682 8.894955 -2.0756106 -3.4422445 -7.48479 -12.901125 -2.6852803 22.027845 -2.8959649 1.2391461 -8.906469 14.37833 2.6010401 24.343939 3.7252152 19.315887 -5.4226623 8.536678 -22.022612 3.7107368 8.911309 9.602086 12.460547	(17Z)-hexacosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z)-hexacosenoyl-CoA It is a conjugate base of a (17Z)-hexacosenoyl-CoA.
10245190	1.1597888 2.2112634 1.4790401 -5.2294908 2.8234043 -5.798992 -2.2011964 2.9465723 -4.6376143 2.4693692 5.68426 -7.0446076 1.1398281 0.9448668 -1.1481421 -4.124072 -2.1091816 2.0489068 -9.888617 0.93613815 -4.379036 -5.622064 0.41149142 -7.2549157 -2.721333 5.270361 0.030291606 8.221835 -3.501908 -7.4741526 -0.5747689 -6.330825 -1.8904841 3.8608332 4.892249 5.2365994 -3.4849443 11.864974 0.46854717 7.8584185 -3.8147385 -5.0660443 -1.7094206 -1.8758074 -9.538112 0.8421523 0.71433663 0.5708454 -0.025878474 3.2902992 6.613125 1.2272483 5.804876 2.065362 5.736008 -4.600892 2.9040618 -1.2988518 -1.3824956 -3.1039631 -0.22291411 -7.9356236 2.5985541 7.857272 1.6422985 2.353912 1.2343739 -0.74727404 3.7614095 -3.2462816 -0.16709888 1.6437508 -5.6052814 4.0432415 -1.6538848 0.8749431 -4.42393 2.9701836 1.0338161 4.038505 -4.324582 -1.6262656 -1.5234374 5.057375 2.3631294 -1.3984267 2.7963777 3.4907858 7.3971944 -2.2383318 -0.92743284 3.9520433 4.015329 -0.15068021 -1.4922898 1.6311499 3.2790194 0.44788978 3.200149 3.4517767 3.7723784 1.4373229 -2.3228953 -1.389761 -9.3050375 2.3104603 -0.19355701 -3.0479038 2.9255862 8.315313 -5.46528 1.3325881 -8.305285 -1.1929872 2.5651767 4.0556703 0.446673 3.6567388 3.7334988 4.8564725 9.041006 -0.08407108 -4.064355 -0.8373445 1.62711 -14.189698 8.5103655 11.088344 0.7295629 5.505501 8.396077 -5.0711584 -4.5858345 3.1803522 4.583575 0.690592 2.609397 1.3734013 12.245411 0.8007244 -5.6355586 1.3622576 -0.18250011 3.6581006 9.917048 -10.769783 -1.0006809 7.235563 -5.3187547 1.1094645 2.4539535 -0.13619234 -9.836319 1.5878474 -3.5804963 3.4581003 4.0180435 7.25785 12.016589 -1.1870213 -7.9595327 4.7801824 -3.851555 -7.2326956 5.2634664 -2.6687808 4.0870013 8.440816 -3.0128698 6.3249483 4.9861093 8.680499 -0.020330708 4.4741597 -0.57920074 0.10727239 13.013788 4.3705745 -8.275321 -10.323014 3.524953 1.1440446 -4.727347 -2.4394083 5.708616 2.4370527 -6.94639 3.2633057 2.778544 6.7546616 6.7559566 12.156949 -0.60967773 -1.8173403 -1.0933464 -0.18127455 1.6626513 6.277574 3.3087258 0.6127814 -5.84497 -1.25976 2.3507223 2.0966156 2.5699883 -2.674087 2.1201715 0.18481724 2.6653705 2.7820845 -3.7692454 -0.6539327 2.070593 -4.876312 -0.3552305 0.5974649 -4.9367714 -0.69732213 7.0344615 -1.6389401 -1.8469566 5.662084 -4.7154837 3.2119265 -12.501118 -0.20579462 -3.7072546 1.2304462 -3.8670168 3.5550117 4.3328366 3.470901 -4.8428364 -6.073969 4.2233386 1.720597 9.161876 -0.839041 -4.603832 0.52108413 -0.4325374 0.41073096 2.5629623 -2.0959415 2.8838713 0.23906639 0.56621504 0.6318019 -3.1053467 3.236322 4.1884274 2.9871707 -1.3392336 0.8989161 0.6514673 -0.98803926 5.7521353 -3.3219728 -3.4367523 -4.0228457 3.8390563 -5.5528975 0.068145454 -4.323344 6.1657443 2.170176 0.62311834 -4.816408 6.322582 -2.0982969 -4.641734 -1.7892517 4.9723983 5.5030127 3.0538776 5.801493 -1.5348004 -2.9448164 2.5386195 -5.3954105 -4.149761 -0.81097084 -2.297681 -0.40652516 5.5084243 3.3905854 3.9252717 -2.8220696 3.1371167 0.69390327 9.737262 3.8892787 5.2982583 -3.1069715 2.7643633 -8.922525 0.3827916 3.075656 4.4628687 4.8235393	O-decanoylcarnitine is an O-acylcarnitine compound having decanoyl as the acyl substituent. It has a role as a human urinary metabolite. It is an O-acylcarnitine and a decanoate ester.
107909	-0.09888098 1.2763004 -0.29033196 0.2774253 -0.9745958 -0.7408204 0.45222548 0.06255693 0.3356531 0.99156046 1.2069459 -0.86506665 0.23210257 0.96902394 0.63380545 -0.62875736 0.2870339 -0.5348252 -2.2881074 1.6195306 -0.5293978 -0.8240505 -1.4870123 -0.024126668 -1.1642555 0.5693691 -0.65988773 0.39666164 0.21433204 -0.9625827 -0.35421643 -0.06520371 0.7297772 1.38575 1.5387558 0.4099365 -0.24874371 0.55842435 0.9034732 -0.01457886 -0.6448822 -0.028336763 -0.110734396 -0.03456881 -0.68339485 0.7951415 0.65797365 -0.18759465 -0.8545802 -0.07675298 1.0798501 -0.587632 0.61426866 0.6102316 1.1751838 0.84926605 -0.29622537 0.44214958 -0.24205829 -0.38489026 0.709223 -1.1827469 0.4834539 1.0618876 -0.44966426 0.40311533 0.19521095 0.15912573 -0.69458055 0.32227033 0.50777847 0.4354176 -1.4564775 -0.09526454 -0.3630429 -0.10532227 -0.34662688 0.50770485 0.11532266 0.46813232 -0.11140836 -0.8416438 -0.2768137 0.94976515 -0.23325431 -0.557863 0.7189394 0.47233132 1.0429325 -0.072023265 -0.25484124 -0.7131369 0.17688738 -0.13875815 0.010219403 0.15910363 1.204185 -0.5245264 -0.04456585 0.09654922 1.2261178 -0.099338 -1.2236341 -0.17906587 0.5179661 -0.17625052 0.30943027 1.504422 0.2897868 0.9109205 -0.7326497 0.46257484 0.23950057 -0.2694918 0.34634325 0.22680655 -0.78312266 -0.54007804 0.39950705 0.6534974 0.40217364 -0.15813546 -1.4321437 -0.12075982 -0.22005627 -0.15303268 0.73154056 0.4927995 -0.51306206 1.0164404 -0.21645562 -0.07319721 -1.0822641 0.21038136 1.6446517 -0.01015915 1.1288372 -0.16933335 1.7664412 0.1705009 -0.16172884 0.82453144 0.69699055 0.34197342 1.6244241 -0.9765549 -1.2644507 1.51264 -0.38267952 0.3050035 0.5372468 -0.17153782 -1.6193348 0.41976038 -0.412921 0.6209501 1.5217549 0.9798222 0.5768496 -0.40310544 0.036416326 0.14004648 -1.0929241 0.6836407 0.42678487 -0.7079321 2.554505 1.0048153 -0.42421508 0.027531281 0.422123 0.43721068 0.69921744 -0.37462923 0.19667494 0.22007793 1.5445238 0.481158 0.36655545 0.76734716 -1.0562985 -0.47318932 -0.8868727 -0.5281315 0.050641906 0.012453571 -0.58419913 0.2718923 0.44706097 -0.59042585 1.0276921 1.4037113 0.25562495 -0.17399672 -0.03244605 1.2636853 1.0805479 -0.4194136 0.5388396 0.058135353 -0.16618761 -0.25533688 1.1760203 0.87706697 0.07189342 -0.4705642 0.093430914 -0.2976838 0.48769224 0.6536116 0.27235216 1.158003 0.35447827 0.21190208 0.9983948 0.31995276 -0.5397667 1.335723 0.9783553 0.47555533 0.25821266 -1.1747057 0.27217624 0.74143296 -0.97835475 -0.86153513 -0.09932031 -0.4303454 0.35927716 -0.19716443 0.45595774 0.6786538 0.11025601 0.5306677 -0.10315695 -0.20348223 -0.16387463 0.2846952 -0.45026353 -0.5891156 0.1622827 -0.71080387 -0.54172164 0.41223335 -0.1315845 -0.3013136 -0.08580474 -0.3738422 -0.45769557 -0.051214557 0.39599523 0.4974165 0.7992333 1.6228392 0.82122445 0.17085002 -0.07742782 -0.87549835 -0.20020083 0.11549516 -0.40258956 0.022085413 -0.7094786 0.26966554 0.2251666 -0.78009754 1.2637438 -0.15490927 1.018959 -0.06559822 -0.06652561 0.83168197 0.20958649 0.18300882 0.8189552 0.34974223 0.48835504 0.27376187 0.28544885 -0.38201642 0.5273243 -0.52509564 -0.59186643 0.19653103 1.2616313 -0.7766697 -0.7044961 0.25684348 0.053963467 0.76903784 0.6660783 -0.97316813 0.97768253 -0.871923 0.45474097 -0.85321414 -0.17708735 0.46397412 1.5593512 -0.16251081	Phosphorous acid is a phosphorus oxoacid. It is a conjugate acid of a dihydrogenphosphite. It is a tautomer of a phosphonic acid.
49831756	-0.7375782 4.713129 -0.8114364 -5.689224 2.3057244 -8.406327 -5.409186 4.2122965 -5.1700478 3.626144 7.847129 -9.043845 3.2735703 7.7147613 5.588706 -1.4060491 2.9220872 2.4570599 -9.952468 4.267823 -5.2714763 -5.025236 0.32928303 -9.917479 0.53813714 0.75936997 1.894749 9.846417 -4.520968 -3.4143174 -0.91186553 -2.3718207 1.7615879 3.6872952 2.9920979 5.0869823 2.2114925 3.6016448 -0.98055315 0.53891754 -2.0056393 -1.0151961 1.4236088 -5.1217566 -2.6302104 -0.9431882 6.466337 -1.7787322 -0.30371836 6.4807296 6.229159 2.698582 2.4479742 3.0603437 -1.9884472 -1.1393608 -4.875647 -2.7328367 -1.2664925 -1.4949145 -3.001786 -3.861853 -0.07790703 3.9758136 1.3227608 0.610125 -0.042517137 -1.1238412 -0.46742424 1.1250718 3.1382732 0.612458 -2.0096834 2.940016 -3.291195 -2.80197 -5.3613715 8.863107 7.1420546 6.547386 0.31869167 -2.8697288 1.4375508 0.1419016 -0.20329437 -2.4078362 1.1265619 -1.6238346 10.159165 -3.7562099 -0.00809668 -5.065836 1.7095711 -0.90387833 1.3925526 0.2632926 0.050707877 0.052374303 -6.69726 1.5105393 1.6294572 -2.8845053 -7.2899046 -3.4136212 3.1009252 2.889414 -1.5075389 -2.6940556 3.0116894 0.8295865 -4.807756 -3.202501 -6.192051 -2.4816132 5.8421216 -4.2247 2.2142715 1.4352894 2.4739516 7.9539933 4.968365 0.8383278 -5.0392795 -1.6353228 7.943359 -8.852259 4.182816 9.262829 -3.6091335 2.0939772 5.710973 -0.32189205 -7.4140825 -1.1727166 7.6919913 2.4711506 -2.6806452 -4.010789 6.6221066 3.908227 -3.944381 0.24284673 0.63452023 4.8221607 10.393062 -10.651074 -1.8859128 2.217171 -7.7967844 2.053373 7.556355 -4.675165 -13.106552 3.3371935 -3.1898475 2.3142624 4.220889 3.0942464 3.0894697 -6.286825 -3.787192 1.1607352 -0.8151237 -4.8913884 8.519565 -1.2948278 9.904754 4.663122 -2.6822739 -2.415839 -0.2977359 3.7731605 5.032462 -0.56566143 1.0233655 -2.064376 7.2279263 0.24632637 -7.7471437 -1.4104276 6.6168246 -1.8555791 -9.187694 -2.384258 5.274438 0.41924948 -6.014062 1.0794741 -0.17537734 3.3429117 6.5543766 2.6035545 -0.5901429 -1.3559943 -4.5425167 1.538427 5.232905 0.29892555 0.69059324 -0.88701946 0.6131682 -7.5903306 2.792972 2.160425 0.83701897 -2.6723151 -0.38746592 -3.0639231 6.9320126 1.8023784 -1.2548748 6.381756 2.3912816 -2.8621945 2.8466837 -0.3056479 -2.9480703 1.207695 1.8676928 -5.8094335 1.1660335 -4.84557 -6.654073 -0.2141235 -10.536436 0.7382475 2.9433568 -0.47463432 -1.1015166 -1.6348969 3.7063196 8.411801 1.4733216 -3.6980443 -2.1316519 -1.0930083 0.09678042 0.20332032 -1.2208902 -3.272212 -0.3101296 -3.9755948 -1.4906183 -1.1507775 3.0695019 -0.32489696 -0.20271574 -0.8733463 -3.887126 5.0083137 3.3727334 6.567284 1.5193515 2.2293692 -3.4594643 -2.2062323 5.370264 -5.767721 -1.913024 -4.958772 0.643473 -5.527477 -5.887763 1.7851605 -5.0078325 0.8712392 1.6600777 -0.054532155 3.4042287 2.8553138 1.3108499 -2.6792345 -1.4119282 7.5281796 7.8938127 0.3265633 3.0017862 5.1816325 3.245483 -1.0023098 -8.300591 -5.069567 -4.16476 5.4512563 6.928552 -2.780005 3.625788 -1.0398718 7.077299 2.859224 1.4721128 1.9174813 6.291859 -1.7445645 1.4215019 -5.589323 3.8250542 -1.3725469 2.513819 4.1792507	(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
9926791	-0.32276314 4.905457 -2.77158 -1.4365116 0.084506705 -4.05951 -7.136265 2.769949 -1.325015 4.43998 3.6840353 -4.547081 0.17677177 6.4786415 2.7414079 -0.8006886 5.448875 1.1610358 -11.15055 5.950197 -4.8321033 -0.8285507 -6.3806486 -5.7102065 -3.8685575 0.41802186 -1.8782943 7.3162074 -0.62145054 -7.4928417 1.7603384 1.4801298 0.6792615 6.0462046 8.011809 -0.86158323 1.626994 6.804604 1.6627578 -3.3066623 -3.4994214 0.48465163 1.2753477 -2.417152 -3.1877728 -1.7530262 4.5609846 -3.4257936 -0.2353642 2.154281 6.01917 -2.631052 4.011539 1.6691601 -0.04330349 -0.93323857 -0.54684544 -2.296752 -4.661238 -2.4990256 -2.0209022 -0.5007467 0.63766515 7.327681 -4.4644856 1.8044516 -1.244577 -0.25808358 -0.2719545 1.9395107 -2.414754 3.1374707 -5.306765 -0.8156123 -3.5891557 0.23207709 -3.424072 4.992862 5.4068613 7.359703 -2.6384573 -2.094761 0.845368 7.898089 -0.020148575 -2.610661 5.549043 -1.9652607 7.0270615 -4.126387 -2.63343 -4.253138 -1.741949 0.33444133 -2.0097458 2.4173949 -1.5638617 -2.6162667 -1.9515885 -0.12527338 1.4844174 -3.6313517 -4.390765 -0.7241354 3.2677069 0.98503107 2.0755715 -3.355589 -4.1687665 6.6302266 -3.0277944 -0.783953 -3.3391025 -4.0448503 8.115436 -5.2392616 2.807421 4.8462462 4.357441 6.353863 2.9466798 -2.1961532 -5.640275 1.285876 6.958847 -7.296379 11.268078 4.504833 0.44877768 5.5692863 6.3654776 -1.5254877 -11.511331 6.778304 10.2007065 1.698188 1.3244252 -4.0780125 5.850399 6.403461 -2.0508897 0.08043706 3.6055174 4.593423 5.139021 -3.395386 -4.632559 7.389021 -8.70494 1.8330228 4.161031 -1.1425109 -7.3530536 1.5978416 -0.8789902 -3.235638 4.910506 2.6014943 4.2161965 -5.463927 -3.2426884 -0.10990541 -7.4431896 -0.6528723 -0.55737984 -8.182235 11.082213 5.4690185 -2.2285137 -0.6767027 -2.4520924 -1.6116064 6.5171185 -2.127409 3.4105468 -3.8330512 0.7405861 0.6224295 -4.4393873 -0.0379754 4.1200166 -0.28796673 -0.37740022 -0.9886423 5.693922 -2.9896872 -4.473424 3.2807848 -1.8256668 -0.11287781 12.289783 0.7319857 -1.0192527 -2.538416 -1.4213712 -0.9877406 0.98843914 -1.1673183 1.6454457 0.7595 6.179004 -4.4833193 3.8239498 2.2440186 1.6936067 3.063566 1.808934 -1.0295961 3.038408 4.7379603 0.3754359 6.009266 4.068006 2.621381 7.2775855 5.271239 0.10493836 3.9435034 -2.411483 1.078751 3.9307516 -9.21949 -3.4742162 -3.8195293 -5.794467 -0.93414485 0.7958136 -4.5539575 0.7687782 -0.23451793 -1.9311566 4.6109743 0.058592945 -1.5324275 0.2548359 3.7213478 -0.50454116 0.99560755 0.53607875 -1.2621392 2.362515 -6.7003183 -4.544714 0.102746025 -2.763445 -1.7818445 2.9202003 1.1099079 -5.1538644 -1.5324167 5.932904 1.9951283 6.8780055 2.7432494 -2.7050445 3.494081 4.298829 -9.525568 1.3555347 -4.9705977 -4.262395 -0.7418125 -5.7680116 0.56841695 -4.776402 -0.75126916 -0.24759015 0.9611715 4.018772 2.3856816 -1.0089228 -0.7000422 1.5811106 7.168007 11.447881 -6.4137306 -0.02769015 1.4841126 -3.0470476 -3.9278016 -6.4875326 -5.416037 -4.3805323 2.8860455 1.2610495 -5.0330143 -0.042922594 -2.572876 2.8753035 -1.5661577 3.265889 -0.82533824 7.6732354 -2.8091726 0.82995343 -7.4674273 1.1245782 2.1918654 2.1589377 3.1163807	Tofacitinib is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antirheumatic drug. It is a pyrrolopyrimidine, a N-acylpiperidine, a nitrile and a tertiary amino compound.
16078994	4.310126 9.370042 2.9641562 -6.46012 1.8024296 -7.218418 -3.3988383 5.534754 -3.8262792 5.6531625 10.483658 -8.27855 3.0826132 0.3993338 -0.4453271 -3.8178627 1.6771578 6.176023 -13.688866 3.6664677 -5.481689 -3.2717311 -1.9147698 -11.9612665 -5.9826612 6.2432985 0.15341413 11.496692 -6.460207 -6.7485533 0.97950566 -4.140188 -2.468422 7.164163 10.983155 6.0464916 -4.0146747 13.907596 -1.4579129 4.082335 -1.9679159 -6.1293654 -3.2103808 -4.7250314 -10.684714 -0.09481877 -0.6289936 2.7876785 -1.7182331 5.6565733 10.149767 2.7715497 6.5077662 6.179033 6.6423483 -7.9870367 0.38568312 -0.9861479 -1.8843715 -4.66648 -1.123703 -11.642692 2.3889573 16.324085 4.9250197 0.5275115 0.2775638 -1.9569522 6.897986 -2.0339873 -0.1902489 -0.14019787 -8.387961 6.515114 -2.2414756 2.1924417 -5.601845 8.597889 2.7913916 3.8300202 -6.31879 -1.726619 0.3826002 8.062334 0.83654857 -0.8279494 5.2149525 3.9719117 15.040622 -8.226361 1.8865637 5.055521 7.531758 -1.3361249 -0.91985327 -0.583024 5.109604 -1.2376944 8.304045 5.9424767 6.900624 5.070688 -6.4680214 -1.6598588 -9.465406 4.2482815 2.8247573 -1.5944569 3.898956 11.994353 -6.3258986 2.3261716 -11.023654 -2.1527226 1.8225522 0.84891915 -4.545104 4.001162 6.8216558 8.37997 13.723879 2.7958455 -7.4275107 -0.49089006 6.9283643 -18.654568 11.265338 13.243117 -0.002132386 11.018414 12.100645 -6.087433 -6.312912 7.2848773 10.508753 -3.7104797 4.9692416 3.7506874 15.443501 3.170516 -6.4356227 1.1210444 -0.062065125 4.653584 13.712313 -17.150482 -4.580857 13.414192 -10.7619095 2.2830656 3.9565504 1.0184743 -10.758193 2.9995341 -4.6145997 5.1773996 6.615902 13.199279 18.089458 -3.612086 -13.451447 1.9827183 -8.310581 -6.6275964 9.0884 -0.50438356 10.136889 10.649972 -7.6173024 7.3064556 6.78755 10.159346 -0.20673332 1.3305103 -2.9469256 -1.3029073 17.440697 5.9888253 -10.180925 -10.478058 0.61095476 1.7997758 -4.6645107 1.2381357 8.494947 4.437974 -1.1916133 -0.073845424 5.3767953 6.817714 2.74605 14.270667 -1.1301141 -2.6270247 0.3040697 2.811017 3.851441 6.0547214 3.958427 2.1861782 -7.272829 -0.5505187 5.570516 4.494959 3.9158661 -5.9169793 0.5660665 0.088936165 1.8786805 2.9314969 -4.7788873 -0.27162096 5.0845613 -8.871491 -0.11240147 0.33382434 -5.6823745 0.159453 12.482918 -3.6973884 -4.4312663 5.222356 -5.749453 6.6582017 -19.503504 1.7277472 -5.9603076 0.88179785 -5.7740874 5.785814 3.7989411 4.650621 -5.734519 -5.6467 0.59927964 0.65342134 12.766625 -1.765677 -6.534677 -2.0255082 0.02134341 -2.0471754 4.0318127 -4.2715387 4.1680875 3.2994378 0.43474683 -3.4458256 -2.9078398 9.116659 5.636955 -0.76224935 0.48897344 0.50004995 2.952348 -2.237713 6.166097 -10.231584 -6.955819 -2.536654 2.2919195 -6.241858 -1.6045187 -4.6889772 7.2188005 -0.49890527 1.9426024 -5.3072085 7.580165 -4.6743145 -4.6705647 -2.9817667 2.994787 0.07791762 4.02921 13.637502 -2.7972221 -6.560387 8.734835 -3.36545 -3.7244837 -2.018724 -7.0026007 -1.2864957 10.517314 3.6834009 3.445704 -4.1175966 6.613336 5.218866 8.145382 0.694131 7.954352 -2.6829705 4.980686 -7.108121 2.3344088 1.2427163 4.443091 6.165973	(2S)-1-oleoyl-2-methylglycero-3-phosphothionate is a glycerophospholipid obtained by formal condensation of the carboxy group of oleic acid with the primary hydroxy group of (2S)-2-methylglycero-3-phosphothionate. It has a role as a lysophosphatidic acid receptor 3 agonist. It is an organic thiophosphate, a glycerophospholipid and an ether lipid. It derives from an oleic acid.
128505	-1.2727689 6.8989325 2.3353038 1.3787864 0.9905038 -16.3571 -0.4940992 -1.0953212 8.602976 3.771067 -1.603769 -5.724817 -8.823842 5.9411306 3.1879323 -1.7012441 3.7034981 -6.2846155 -20.560762 9.44745 -4.5198197 -11.598069 -8.609398 -3.675601 -7.5425324 3.6064832 -0.19489607 3.9223363 0.91135 -4.1945686 1.7067461 -0.6903486 3.5296888 8.212228 14.763225 -1.3331378 -6.4354644 7.571533 0.9183614 -0.064164996 -10.1294365 2.7269452 -0.9773911 1.9954512 -2.9831746 0.41203037 -1.4906001 5.5094786 -1.4355865 16.41257 4.1453366 -2.836551 6.7995543 0.11903425 10.549454 1.2174164 -3.5630896 7.039022 -3.3326735 -2.8771977 1.9948137 -5.5935907 1.1087645 4.7984796 -4.6112447 -1.207334 2.5176628 4.9435043 -2.3322754 -5.997602 1.063989 6.065812 -7.9258413 2.3520522 0.7730643 -5.8091054 -11.762465 9.967499 -1.207243 2.2951608 -6.7592654 -6.037606 -4.4825683 2.7768393 4.115676 -1.8073522 7.4766936 1.8092425 6.312127 -3.662553 -0.6102421 -0.98182136 -1.1914597 1.9387184 -1.7392918 -4.16537 5.894398 2.5651116 -0.20666024 -2.098957 8.903389 0.038517695 -10.557373 0.65688545 8.58218 3.0902827 0.8674957 2.3437948 1.317699 3.183679 -5.2750177 4.658724 3.9142997 -2.2791195 13.579812 -8.298746 -2.4666371 3.2665682 7.9171762 6.664287 7.466625 1.6231682 -12.02483 -1.8767022 3.6448205 -14.815082 13.153534 5.4767017 -10.767079 5.6675034 1.0899957 2.363771 -8.387647 12.295154 18.423357 2.748922 5.4960766 -2.1147733 10.600757 9.842475 -6.347847 0.13279529 3.7740943 3.0571988 17.909016 -3.7465823 -7.835549 14.31499 -10.479827 3.0699768 8.38188 3.1864362 -5.900909 2.611261 -1.5534191 6.425608 15.401793 7.702876 14.217785 -3.8870378 -12.825386 -0.040670402 -6.558258 -0.28920168 4.713885 -2.49656 23.152903 5.4338503 -5.997421 -0.54493785 5.628519 7.98352 6.759514 -3.6179938 -2.0747473 1.2037938 9.541371 8.169769 -1.7465307 -2.1397073 -9.576851 1.6414778 -7.701754 -1.889543 2.466635 -2.8759246 4.4059987 -8.839748 4.131668 -1.3958986 5.1026983 4.322906 1.3017799 5.767431 -1.0116621 7.450697 0.5179322 0.7144956 1.6213113 1.3030977 0.39394343 -2.1811528 5.3782134 9.737167 5.341438 -1.2489425 -3.188746 0.7835042 -0.54824823 6.2453995 1.5139155 -0.66125774 -6.4007893 -2.929808 -3.9029143 7.0510254 -0.74382234 1.1621325 3.5318782 -5.656732 -2.2847202 -3.2541447 0.84354615 8.439725 -3.6561918 -8.973402 -9.805022 -0.5349962 3.7088616 3.7676756 -0.3510203 2.3219116 2.7676375 2.9467814 -2.3593228 1.4259388 9.75107 -0.2376544 -9.735607 -4.4581513 -3.6565435 -3.2719512 -1.1585703 -0.18127841 5.8084836 2.1849072 0.732541 -5.694186 -1.0496488 -1.3734622 2.638075 2.2717972 -5.797274 6.1244435 6.3881063 7.9959273 0.023387961 -13.219513 -4.577335 2.7915654 -6.492956 -4.3964615 2.058022 -1.0390425 2.8587027 -4.620288 7.6731653 4.707575 7.4680643 -0.6008876 0.2900566 1.1156008 0.369405 -0.86901647 11.9164505 11.760603 0.11498693 -5.6923957 5.1617293 5.3884134 2.389841 -4.392496 2.031997 -0.42764598 7.23557 -8.131098 -5.112377 -2.409811 9.258211 2.8875728 3.4129045 -6.079633 13.515314 -0.8916013 3.7906587 -11.13538 -0.65350497 -2.1813288 5.4651866 3.24201	3,3'-neotrehalosadiamine is an amino disaccharide consisting of alpha- and beta-D-kanosaminyl residues joined by a (1<->1)-linkage. It has a role as an antimicrobial agent and a metabolite. It is a glycosyl glycoside derivative and an amino disaccharide. It is a conjugate base of a 3,3'-neotrehalosadiamine(2+).
21594148	6.952933 5.31818 0.30475515 -3.9784265 -6.111036 -5.526384 -4.9862165 -1.9952211 5.364075 10.723255 11.284291 -10.24503 -4.383832 16.240679 5.6238093 0.87163204 18.593967 -4.6785583 -12.85791 6.990407 -4.6251597 -18.138012 -11.311735 1.3432915 -11.6411705 4.7777023 -0.65074927 18.32495 -0.80974793 -10.213928 3.0899668 2.6111293 -1.7947341 8.222708 15.441673 -0.46954286 -2.2595797 8.072294 -7.0252414 0.58057475 -9.849484 5.676521 20.786251 -5.287661 -3.8242972 -1.5159272 0.4392063 0.3180743 -3.8430898 6.6516795 7.8264213 -9.215015 5.7952805 0.13499603 3.3285656 14.055565 -1.4216971 13.447512 -1.1398358 -1.283334 11.452625 -10.782747 -3.6578062 19.303324 -6.6778884 -5.3323565 2.6145499 4.759705 2.2443848 -6.3146544 -8.042531 1.402797 -11.529159 -2.3742416 7.07112 -6.08311 0.68313265 15.215818 4.0349436 6.3196216 -4.7379394 -3.329646 -1.4016533 10.3393955 3.902522 -6.6555204 5.036642 -6.2668266 14.682304 -3.431519 6.5360928 -2.0839286 -5.9167967 3.923009 -0.16167708 7.610688 -0.16022958 6.124341 -9.591564 -4.0740523 2.967524 -13.581424 -8.304321 2.3157306 7.301428 8.879649 -8.99153 -12.494303 -4.456084 12.410206 -11.210083 8.736786 4.785614 -2.5192635 11.846878 -8.482584 0.32252303 -2.9217525 7.7348742 12.64583 4.671496 6.694706 -6.8372827 -3.3075714 12.783706 -16.056852 11.937597 3.8304274 -5.1330285 11.135657 -0.45958605 2.894658 -14.471175 3.4200225 14.496143 7.80804 4.747316 2.863952 16.875624 10.504471 -9.803005 1.3848324 3.4308486 5.9532814 3.857226 -12.120275 -11.419463 7.152463 -6.0658364 0.19520178 -7.0436177 -2.3864517 -10.10349 4.658519 7.8433537 -0.40154767 8.43227 7.969532 12.9179125 -6.1221113 -6.104927 3.0500813 -8.267994 -4.664118 -16.287693 1.6828644 15.2741 2.9656558 -8.854381 -5.0194664 4.752721 9.761452 0.53426456 0.7011755 -4.395249 -4.143519 -0.44384718 9.628574 -4.3322835 2.5410254 -8.422313 5.0708017 -11.962589 0.15682757 8.748408 0.01574089 -8.05972 2.16542 2.1947243 0.92708975 12.701907 7.278957 6.067432 -8.799863 6.776513 1.6145046 11.377828 -2.6589727 2.7773023 3.6254704 3.855888 4.0945206 7.8882174 13.249252 4.771359 4.969392 9.02043 -1.0826906 4.730312 8.861088 1.4732336 -1.0730698 -10.634652 -10.798957 4.5885663 1.7185985 -0.3597545 -3.1653333 3.7058287 4.081236 7.303554 -6.8901196 -7.703979 0.26148397 0.16374321 -14.339976 -4.957532 4.996933 3.6049864 9.542215 -1.8918036 1.2394114 5.103774 -5.8467493 1.7988452 4.0847135 5.919566 -0.34938583 -6.1230574 -15.199994 -7.173715 1.3215854 -8.381389 3.205454 -7.408519 -3.4763172 -2.2106767 8.286865 -5.508285 -8.098934 1.8770275 2.6789 -5.462068 2.0653315 2.0558238 12.556609 6.323682 -6.9636126 3.147342 0.3609852 -13.362455 1.5021248 -7.5704217 0.35456055 -4.666835 -7.57663 4.988676 -1.4192748 6.7695436 -6.1525126 0.95084476 -0.43544036 -5.388648 15.209323 9.890635 1.0849097 -4.167933 3.1883917 -3.3635335 -6.848104 -14.160924 -4.4513593 -0.3175995 -0.08390358 -0.16562888 -8.635064 -15.980728 0.5677141 13.633026 6.5503926 7.936571 -3.7186284 20.257149 6.7832804 -7.324177 -19.307384 1.5896558 -5.25351 5.839248 9.373439	Spathodic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 19 and 24 (the 3beta,19alpha stereoisomer). It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a sapogenin, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
5280625	2.0730283 4.0844626 -0.30381045 -1.6794143 -2.1622767 -4.9495306 -3.2939062 1.5791796 -4.2974696 4.222952 4.8480215 -3.366643 3.121321 0.3729958 0.8214825 -3.6280913 3.8622954 0.7856012 -6.7233324 2.285006 -0.23050044 -2.8877406 -1.0605539 -3.3357592 -3.2219276 0.06942572 3.1648452 5.210563 -2.061758 -4.241775 -1.8495655 -0.19713473 -0.46864504 2.812578 5.721528 3.3649096 0.37254995 0.3767677 2.4357295 2.7116075 -0.28474048 0.063959464 -0.022334393 -0.48958385 -2.1550179 2.8299239 -0.2204455 -0.30161393 -1.8178339 -1.2005283 3.0719912 1.7161163 0.43426368 1.566575 -0.30422056 0.72541153 -2.3835375 -0.31995893 0.7630162 -1.9224911 1.7232068 -0.7138672 -0.7162066 1.7734699 -2.3303998 2.7580316 2.2148511 1.5236145 1.9624351 -2.9821205 4.668905 1.5234954 -4.448222 -0.9117425 -1.940693 -1.0615987 -3.6894772 1.9657248 1.3997391 4.346747 -1.8965279 -1.4231786 -1.2035017 4.4013476 1.1092923 -1.532354 -3.4763317 -0.76289415 1.5986425 -0.21509647 0.30173892 0.7218869 1.6268892 1.8736882 -1.505419 0.17892998 -0.2211751 -1.944332 -2.4227548 -0.2801715 2.5986412 -1.3991957 -2.5830688 -1.5002377 -0.8702017 0.8833853 -1.1883881 0.21798143 1.2543939 1.0245824 -0.70446235 -0.114577964 -4.082054 -2.3160677 0.40091622 -0.9935277 -0.60315925 3.8342493 1.4575512 3.8393793 2.5727978 -1.5666292 2.8248017 0.046362877 1.4218401 -4.627235 4.294154 3.1996558 -1.3476856 1.5408299 2.2530816 -0.56105095 -3.0203125 2.2620804 2.6209226 -1.2229972 -0.8424779 -1.0653851 5.440714 2.431306 0.37972736 -0.3053851 0.92213076 2.2026935 3.6228428 -5.475948 -2.9634523 2.8487725 -1.5325712 -1.4895698 -0.7500864 -0.78059685 -2.640661 0.71038955 2.7653193 -1.0921341 0.7937323 1.7712628 4.1223564 -0.8333711 -4.4311385 3.2278252 1.8132387 -1.6199026 2.4386928 -0.9358549 3.3285427 4.4760165 -1.7690868 -0.6647329 -1.4011735 4.1976476 0.7893396 1.1734029 -0.7584128 0.9394233 3.7591658 1.5082538 -0.93823755 -1.8741486 2.3180292 -1.5917952 -4.607899 -1.2823157 0.6251642 0.5038031 -4.0492864 -0.66658044 0.1722079 0.003831543 3.624363 3.418947 2.9169912 -1.3927487 0.7312099 3.1336942 4.6779246 -0.42924088 2.6029615 0.97471756 -0.3105224 0.25881568 -0.32489043 0.7998366 -0.62705386 -0.9904319 2.2088366 -1.1176717 3.3844042 0.07512444 0.2668717 2.6770787 2.5896626 -1.7749928 3.8774579 -2.2761476 0.5348551 -2.6010075 2.608074 -0.12249136 0.000107467175 3.1162934 -3.0067086 1.1984597 -3.0898747 2.3798397 -2.0918264 -0.2244018 -0.8042263 2.2155187 0.36374316 2.0218434 -0.38989478 -0.6134577 0.59081835 -0.77759445 0.12097131 -3.229083 -2.3657663 -4.161357 -1.5190289 0.35930228 -1.0073141 -1.1945043 -1.1468121 0.52613336 -1.7135463 1.1234747 -1.6582626 2.227 2.6231542 0.7216977 -0.117634326 1.4066641 0.35181233 -0.56582457 2.9906502 -0.67767674 -0.86064017 -2.1295543 0.56511664 -3.9364884 -1.391604 -2.0155528 -1.1716422 1.877214 4.6946397 1.6487476 2.3301907 -0.66788054 -2.5374932 -0.17996648 1.3454897 1.8588566 -1.1025485 2.025148 -0.15690213 2.1187778 0.39065155 -0.86321795 -4.1881623 2.8143923 -1.2152586 -0.42461014 0.7699075 0.44290704 0.71761674 0.4631346 1.5942979 1.9475846 2.9832864 -0.31172845 -0.033350885 0.46041524 -0.41273022 0.12012492 -0.09275065 1.6260077 3.1141632 1.8492103	2-aminomuconic 6-semialdehyde is a muconic semialdehyde having a 2-amino substituent. It has a role as a mouse metabolite. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-aminomuconate 6-semialdehyde(1-). It is a tautomer of a 2-aminomuconic 6-semialdehyde zwitterion.
92751	-2.5949297 4.9301467 -0.72176915 0.22932513 -1.0284814 -9.829266 -0.4799111 3.3039267 6.926303 0.32485265 0.2423881 -5.6058154 -3.0832164 7.902827 1.2177644 -1.7519586 3.9407191 -1.6957061 -13.353913 6.5173626 -4.3211803 -7.059116 -5.206968 -4.730391 -3.1841464 -1.226848 0.08351001 3.9241617 -1.1338757 -4.9960804 0.007578954 -1.3307071 4.22832 6.0422306 7.5569057 3.151672 -0.39923596 3.6241374 0.40310222 0.2091074 -3.7505 2.9058938 -0.07325169 -1.8178955 -3.0779638 0.70494056 1.5253816 2.8299887 0.058038265 6.6206994 5.8835716 -1.7498301 3.0895555 3.2922935 3.7934742 -1.7219217 -2.7178211 -1.166486 -2.3897302 -1.185312 0.3525449 -1.947379 0.69028324 2.7466319 -4.475985 1.2259481 1.7425796 4.19574 -0.1399125 -1.854164 2.7460036 2.4717872 -3.6816118 0.38219833 -1.5578091 -3.2533436 -6.756648 6.0932574 2.611524 3.819827 -2.0076299 -6.547052 0.21819232 2.7251885 0.47125664 -1.6694592 3.4991512 2.5877771 4.1369815 -4.1489863 -1.1872252 -1.3941485 0.74383044 2.0044308 -1.1805673 -0.41781455 2.9896035 -0.11423897 -2.1345034 -1.1998425 0.97804075 -0.845837 -8.5637045 -0.9178368 5.2251453 0.549259 1.2876719 0.40040353 -0.4401562 3.4407833 -3.5370536 -0.7045075 0.29355958 -2.4993172 7.733492 -4.5506983 -0.10591866 1.1765932 5.892171 6.2071486 5.2119594 -0.5982192 -8.900701 -3.2247946 4.5957537 -7.5187607 10.293416 4.8291035 -3.268711 5.1686463 2.5349813 2.4075546 -8.393514 6.818258 13.236865 2.7616522 3.8896537 -0.58053476 9.034707 9.372042 -1.677421 -2.2338433 2.324137 3.9648614 12.546443 -2.8862796 -4.3645782 8.522314 -6.4159207 0.7106846 5.9839535 0.6914669 -11.064325 0.13987522 0.15515088 1.4747831 10.0206785 3.2406826 7.123888 -4.250964 -6.867689 0.043037355 -7.220731 -2.0265992 3.1921487 -5.531399 14.918751 3.543048 -5.715041 -1.5588 2.3251626 2.5018876 6.4219 -3.6379335 0.38644987 -0.5175595 6.856008 5.0678625 0.41646713 3.0187132 -1.7294241 -1.1787803 -5.462347 -0.054807305 2.9823675 -4.019422 -0.7444338 -1.8079455 1.3986999 -2.1818864 7.0024133 1.5637938 1.6261663 1.7479035 -2.9654381 3.9580727 2.2929685 -1.6155194 -0.92607135 -0.49002406 -0.43244427 -3.1213586 2.5698915 6.259644 1.9716878 2.183934 1.4727423 -3.3914022 2.8287177 4.0279274 2.071638 1.9049602 -1.9761958 1.1510941 1.9015713 2.4984872 -1.0954067 1.4138551 1.426996 -3.6919246 -0.9343374 -4.8105326 -4.2104936 2.5879185 -4.5892487 -4.550156 -2.4974668 -1.6831477 1.4000695 -2.8719378 0.6843487 3.3887691 0.99337834 1.4963127 -3.194735 -1.2833579 4.92848 0.5244268 -3.938936 -1.9702393 0.19972311 -5.611593 -4.6574445 0.022870928 3.284729 -1.3614708 3.2426405 -1.2393242 -2.726469 -0.686722 6.2853336 3.3060603 -0.5362016 2.061383 0.8180774 3.9472034 2.083814 -8.303831 -2.1975837 -0.8644528 -2.8569634 -3.9665453 -2.1860435 1.6336079 -3.8520296 -1.6503348 2.815612 1.450411 2.8561237 -0.3836919 2.1578207 0.39631253 1.2450116 4.117463 8.477909 4.8562922 1.6982148 -1.6503081 0.36563635 0.7564298 -2.8785145 -3.1232455 -1.2977005 0.83115816 4.968185 -5.2618833 -3.098226 -2.3497806 5.9862285 1.4466978 1.6663724 -2.834157 10.638899 -3.0652049 1.5940151 -6.828162 0.071658224 -1.8914142 3.5041268 3.0849965	Orotidine is a nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond. It has a role as a bacterial metabolite, a fungal metabolite and a plant metabolite. It is a pyrimidinemonocarboxylic acid, a member of uridines and a nucleoside.
135398682	-4.995926 15.000496 -10.906285 2.6077085 -0.4703774 -13.182007 -2.2637935 4.6125293 -0.79064107 5.840511 -0.7004475 -14.628934 -0.28969696 1.3302369 -5.4142737 -2.233208 3.2577386 3.7369735 -22.843382 9.669 -11.383222 -13.859922 -8.836034 -11.421079 -9.927087 7.6367044 0.7985524 7.286943 -6.154516 -10.846171 -3.2469265 -3.9173462 8.137129 15.79655 14.90669 5.890968 -8.48122 3.6456983 -1.3565212 2.8145661 -1.243792 2.0995188 -7.902765 -2.8566036 -15.230502 -2.819366 0.34223518 8.839673 -1.3551077 8.567691 6.77529 -2.9232366 7.1080065 7.9266977 5.4403796 -3.21019 1.302668 -1.2299716 -6.102166 -7.301068 0.19606805 0.35291195 8.2077675 11.233973 -9.82747 2.6414282 9.71681 14.628814 -0.7576886 -2.0850947 1.6066458 13.8083 -17.795172 -5.998036 1.2530129 -7.111156 -14.912928 13.497877 10.706948 14.790966 -4.425956 -12.937841 -0.4811499 15.969867 3.039517 -2.5528417 8.964606 2.8672009 16.881409 -8.8463745 -4.5720763 -2.2333734 0.6553155 6.4324636 -11.145593 8.278976 5.74806 -4.592394 -2.8717642 -1.8247137 6.137225 -2.5984318 -17.356302 -5.359488 15.773064 -4.3085437 4.290429 -2.905225 -1.2849694 18.776545 -10.811944 -7.441742 -12.047533 -1.3331168 16.19955 -6.628685 5.1853004 0.38241547 9.76693 13.530022 8.663572 -4.250161 -24.30341 -4.949243 12.704331 -17.666578 27.824924 10.61133 -1.6549422 16.459583 16.402754 -7.367652 -13.633197 15.23525 26.146334 -0.49797893 9.281647 -1.2038641 19.703133 14.063123 -0.8080716 -6.3156176 1.078784 15.557856 21.85551 -7.443134 -8.851357 20.937931 -15.2318945 0.73082364 9.154311 2.7890599 -26.613882 0.23397315 -2.5301993 -1.5266522 27.387909 9.36003 13.142686 -14.486539 -12.477058 2.7106192 -23.545502 -2.7689428 7.707706 -12.630152 26.303162 13.154406 -10.82135 -9.013073 -5.369123 8.866708 14.070551 -7.290269 0.86530447 -8.151972 14.163154 15.828757 -2.6137676 0.0857102 -1.0333204 -4.697496 -8.832535 -8.795892 14.060215 -6.8134756 -1.1721478 3.5737128 12.6342745 -1.1805248 19.16493 15.591983 5.3171954 -4.2039285 -8.709431 10.576708 7.942292 1.9283817 -0.32347175 -2.2279096 -6.058359 -14.510117 12.056728 14.903848 3.6613736 3.1381443 2.7770433 -6.460188 4.1919756 6.966819 8.258538 9.479722 6.47923 -1.3874636 12.303834 6.4955525 -2.2603996 0.92117685 -0.09056775 -1.352214 5.293707 -15.363443 -6.5946236 3.1513247 -21.84316 -9.664457 -3.4730482 -7.5383573 -5.4567394 -1.1343303 -3.2621346 8.692576 -0.90575707 -2.0250714 -0.03558415 0.8530586 13.389997 -0.97414744 2.5111535 -3.892697 4.754549 -9.501754 -5.133839 0.55286837 2.3782184 -9.674408 2.0151343 -2.9073937 -0.16074908 2.0611544 19.203611 5.236305 -5.860301 8.814111 -4.6929655 9.611921 11.950463 -19.866497 -1.5484195 -4.529673 -4.983693 -12.892293 -13.023808 0.59100395 -3.5767055 -2.5105734 7.1713204 5.2645993 11.110892 1.164506 -2.7901964 1.2694275 2.3030872 3.6021464 11.614647 -1.316543 3.4952986 -3.8773043 -1.4539003 -8.210505 -12.217806 -10.036678 -5.383725 3.9975755 14.372763 -14.124531 -4.212523 4.0777287 13.154201 -3.3760633 5.7601724 -13.67152 15.90783 -4.8233514 3.2464406 -13.456854 7.478115 -0.1351651 2.4797034 7.0600595	O-phosphoviomycin is a derivative of viomycin having a phospho group attached to the side-chain OH group of one of the serine residues. It derives from a viomycin. It is a conjugate base of an O-phosphoviomycin(1+).
135885207	5.193254 5.9298344 -4.574959 -6.4396033 -2.2240765 -11.89975 -12.247725 12.20082 -5.9391437 12.810599 23.18128 -19.60145 3.9776907 20.79902 13.265743 -16.422579 12.197696 3.2201884 -24.152782 6.5141253 -10.664841 -13.066903 -4.678666 -12.410778 -4.1479673 1.2610989 2.998508 21.88746 -14.626586 -16.563648 -4.836147 -4.71867 0.20098767 15.519512 8.197411 13.5497265 1.6652766 9.83503 -2.4277024 -0.23706 -1.9321125 -2.4770312 11.387307 -8.999252 -7.360208 2.8428147 13.985418 -8.430777 -3.3985813 4.859514 12.366038 -0.08142625 12.884552 12.984164 -5.5961194 7.0442386 -11.26395 -3.2144437 -3.1503725 -6.697386 9.745939 -6.7286363 -6.425124 7.663315 -4.5967474 -0.755133 5.037913 4.8179708 -0.7786095 -1.3980002 8.383658 -7.351134 -8.005227 -1.1643116 -2.3001342 -7.359823 -11.588065 18.80717 20.027365 19.533396 6.43803 -3.7715416 -1.5771304 14.683686 -1.1743746 -1.5493664 -7.123475 -2.6672118 21.322384 -6.7337465 -0.10193983 -2.9728894 0.5943077 -0.5618955 1.0585159 9.301862 9.277352 1.6413944 -9.953079 8.354883 -6.6569633 -9.560238 -12.273542 5.082762 -2.3544095 8.248169 -2.9514623 -8.715612 7.0234466 10.297175 -17.855616 3.524977 -11.109483 -15.035871 5.8240595 1.8709239 -0.36487284 1.2657156 1.7650584 27.236256 16.401354 -3.5743637 -2.8475075 -3.8305619 14.372175 -21.97072 18.623177 7.1564918 1.595351 14.348908 11.682808 -8.810796 -11.873038 2.007826 14.051335 3.6855211 5.2998796 -2.2923024 15.733968 17.24362 -13.926518 1.8497542 2.9961162 3.326508 20.714817 -19.08249 -17.133 11.430599 -9.163594 -2.7507725 8.504221 -14.772972 -18.875416 2.4142423 0.6694223 -4.1094694 1.556307 6.7783017 11.99189 -6.643235 -2.8739388 6.93588 -11.215984 -3.4275079 9.81677 -1.1934178 15.5001135 12.425919 -10.890638 -3.141196 9.051077 12.122586 5.888547 1.3330679 -0.4549158 -0.4097478 15.681393 10.9322405 -8.870318 0.9652785 8.907262 6.303902 -15.856913 -8.346591 5.980192 3.844122 -18.980295 11.680177 -0.863917 4.5651793 17.03919 11.636015 2.8281507 -0.4549917 0.88885164 -3.8568738 11.283484 -3.5411472 4.7430387 0.9021547 1.8716853 -15.708062 6.785842 9.210404 -2.9115179 4.668239 1.9570131 -10.628007 12.756796 4.2829895 -5.8739448 15.133546 4.5460653 -2.8876352 12.506623 -4.269544 -0.6452303 -2.5022423 -0.40216792 -1.9725534 3.9943619 -7.0854454 -17.148445 -1.1445247 -13.524027 -5.5086393 5.695873 -3.1007743 9.908117 0.122936845 6.738696 20.259401 7.6475415 -7.914008 1.342374 -2.7479808 3.510916 -1.5971253 -5.2433853 -13.708436 -2.3754838 -9.376677 -10.000164 0.89873886 -5.9230165 3.6615584 14.935362 1.2661155 -11.832467 2.5874867 6.4885745 16.77762 10.239584 -2.0722117 -8.410455 -5.2114677 8.8147955 -1.99745 -3.9543967 -18.21478 5.156529 -9.820691 -10.33177 4.1885324 -8.950859 -1.1795058 6.992325 2.9653654 6.5981407 5.35029 3.2662096 -8.649584 3.2829325 25.687891 13.322722 -1.4620404 2.6825323 15.321295 6.143709 -8.304799 -22.145176 -3.887189 -11.10635 11.939697 18.025509 -5.1582136 2.0073774 0.76291066 19.25231 10.497448 16.266474 3.9913065 18.133678 -3.731237 2.7935414 -12.452075 2.539159 7.21354 11.092525 9.770235	DY-751(1-) is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.
73466	-2.0834975 6.556769 2.0505164 -1.1806762 -2.104119 -14.941439 -2.3409767 -0.7768552 8.096833 5.375502 -1.5702641 -4.3878784 -6.550627 7.1501656 5.5672684 -1.9912491 6.3284764 -5.220591 -17.345139 9.419809 -4.7940817 -13.436581 -9.142744 -4.005644 -6.8542204 1.8897521 0.7409083 5.626449 0.9806873 -5.4642353 0.6996977 -2.8506706 2.7036593 7.7251196 12.4952345 0.826277 -3.0529819 8.846348 0.68133676 0.39515713 -8.187049 3.5922003 2.7435372 -1.3795244 -0.9786269 -1.4587852 -0.34229767 3.025388 -2.0097966 14.256239 7.6283026 -4.165853 7.083202 0.6222546 9.085915 2.6531734 -4.286123 5.3309536 -2.3634424 -1.7589464 3.9829695 -7.408684 -1.8299866 6.8876667 -4.1223717 -0.5992595 2.2256436 5.103488 -1.2500111 -4.585889 -0.42840853 5.012882 -7.280085 2.0013092 1.193994 -4.9693284 -9.862499 10.480267 0.11889997 4.3692055 -4.7831545 -4.738678 -1.7533911 3.8113909 3.9258304 -4.1323357 5.7545915 0.9103912 7.632669 -3.8025157 0.8254036 -0.29650718 0.053647406 1.0879884 -1.5211483 -2.0851493 3.8648596 2.253648 -2.9188123 -3.1231515 5.1765056 -2.8755853 -11.030326 -0.721936 9.161027 3.1861675 0.38426575 -1.3683773 -0.6161231 3.7916644 -4.5556912 3.9215765 2.7401571 -1.9480313 12.663952 -6.850508 -1.5704967 2.6833076 7.7725787 6.5631423 6.2910357 2.0455327 -9.945331 -2.6761706 5.7809954 -14.698797 12.243954 5.6715736 -9.093774 6.121389 1.9005799 3.8368137 -9.726517 10.018767 17.770863 5.8264923 4.0239353 -1.8655105 12.150184 10.995128 -6.0872736 -0.31471866 1.1798255 3.0600536 15.173223 -7.413655 -7.1798415 9.471575 -8.766494 1.9967885 6.269992 0.72294307 -9.48557 2.740435 -0.75046706 4.7595067 13.474935 6.711878 11.473071 -4.3192306 -11.933762 0.87437755 -4.726359 -1.7901986 3.41533 -3.3159328 21.446558 5.0288424 -10.459922 -0.2117903 4.7908654 7.5178657 7.1347013 -2.0416095 -1.1116024 0.3922641 8.406339 8.453704 -2.4535065 0.39243883 -5.783867 1.0284988 -10.25883 -1.2336657 2.9883552 -3.1289663 -2.969596 -2.5849752 2.0737317 0.31874692 6.6188226 3.867742 0.7846543 3.7719243 -0.23447812 3.680023 6.009751 0.52187574 2.312012 2.080404 0.20682248 -2.9387372 3.8022473 11.404548 3.6915586 -0.62984324 1.2694054 -1.0346196 2.3569283 8.165428 0.49913013 0.84617794 -5.0369916 -5.9034853 -0.22925955 3.6029644 -3.6822188 1.0683422 4.0356507 -4.8808103 -0.76676434 -3.5168786 -1.2188463 6.4244165 -4.9871035 -7.683619 -5.4956627 2.5121603 4.035441 1.9427783 2.5270858 4.2852173 3.0355158 -0.4890073 -1.8556281 0.69900864 6.9248304 0.5231952 -10.296401 -5.6214247 -2.8878284 -3.0988908 -4.6168885 0.9435867 4.0588713 -2.2696018 0.13730937 -3.6273916 -4.3982162 -4.0728464 3.9429927 2.5976274 -4.5622563 3.8141525 5.322689 5.8517323 2.104008 -10.645541 -2.0599556 2.0556574 -7.6590977 -4.6201777 0.21402957 0.016686313 -1.56617 -4.517005 5.187825 1.4616627 5.0797744 -1.6392401 1.1410664 0.31115586 -0.96462524 4.8577952 11.461349 7.051989 -0.046293244 -1.6934801 2.5968568 1.7959934 -3.0454028 -2.3891792 0.6635722 1.7509732 6.933036 -7.3672915 -6.0093694 -1.5491228 8.667642 3.517054 2.700597 -4.039877 14.667412 -0.5129229 1.8114505 -12.037121 2.9368489 -4.225735 6.118477 5.770318	Monotropein is an iridoid monoterpenoid that is 1,4a,7,7a-tetrahydrocyclopenta[c]pyran substituted by a beta-D-glucopyranosyloxy group at position 1, a carboxylic acid group at position 4, and at position 7 by a hydroxy and hydroxymethyl groups respectively (the 1S,4aS,7R,7aS diastereomer). It has a role as a metabolite and an anti-inflammatory agent. It is a cyclopentapyran, a monocarboxylic acid, an iridoid monoterpenoid, a beta-D-glucoside and a monosaccharide derivative.
17756116	-1.0237622 4.2797337 -2.3159266 -3.38232 -1.940756 -4.222284 -7.3288913 4.105356 -0.5093241 1.693543 7.089213 -9.906152 -0.2819683 12.602946 3.487041 -4.068772 6.499543 0.71360624 -11.932408 4.669755 -4.0359726 -3.8378127 0.055481106 -5.0409145 -0.3340369 0.2629903 -1.2680966 7.4958544 -4.511525 -6.3258324 -0.19781625 -1.78601 3.1998487 6.1963224 1.4810578 5.1801796 -0.1425211 4.380179 0.21942824 1.1117986 -0.8406373 1.2609059 0.004241675 -6.5438895 -0.55768704 -0.4313342 6.9194975 -2.8333514 2.3906457 5.1561356 6.4417677 -1.4210415 2.8759053 5.1150036 -0.6741469 -0.31613216 -2.7310364 -6.160181 -3.6468987 -1.3508875 -1.8614123 -3.6558325 -1.5209062 2.9150105 -1.819016 -0.8349819 0.80406785 3.1627555 1.3064127 1.8420258 3.4649353 -0.4648424 -2.6271582 -0.08871098 -3.4688952 -2.6787107 -5.507532 9.104163 7.7733083 8.129571 -0.43060735 -4.468399 1.4021838 2.8622277 0.98983043 -0.029862136 0.06117922 -0.13446735 9.230552 -5.716964 -2.5993018 -2.0556784 1.0749571 -0.08553766 1.300775 2.6210296 2.2363968 1.3924931 -1.7175545 2.5517695 -2.690869 -6.6429152 -5.936116 -0.89386106 0.4985404 1.8531979 1.9273419 -5.1295867 1.9954633 2.4133108 -4.0858617 0.019158795 -4.4330626 -1.8476925 6.0590696 -2.3587263 0.91265583 0.17013624 2.655883 7.0420656 5.1053925 -0.22816257 -4.7689934 -2.5177634 5.5841274 -8.360756 7.0681987 5.699543 -1.1809983 4.094405 5.626679 0.21828955 -7.880849 2.2763965 9.813561 3.2829962 -0.26283568 -1.002342 5.634938 9.420561 -4.4280005 -2.470822 -3.163569 4.2228174 10.812135 -7.1294346 -2.774616 3.9126472 -6.2919827 0.03869079 6.502256 -2.184078 -12.85444 2.2655895 -2.9342 0.46906224 4.7963915 3.614535 3.5904498 -6.9032407 -4.5496497 0.34282455 -5.21664 -4.5880365 8.665662 -4.338756 8.418342 5.983392 -3.3339221 -0.2543543 1.8076787 2.5451252 4.5442486 -1.3418928 1.3722541 -1.6055332 6.3699064 3.6412528 -4.1375775 -0.23829994 5.6133213 -0.5852488 -5.8951073 -0.8788751 3.1753435 -0.6276251 -6.16605 5.6324725 0.48378834 2.1061714 5.468781 0.7697509 -0.17073685 -0.70929277 -4.24474 -2.7290645 0.33152506 -1.0881982 -0.8626743 -1.1905315 0.006551005 -4.9984593 0.15255538 2.9172628 -1.8613646 1.2906004 0.017086025 -2.514632 4.6650977 2.9397938 -1.6698523 5.2922163 1.6384809 0.71318597 3.665423 0.6529503 -1.3756322 4.683122 -1.0894252 -2.1420913 0.945161 -6.142478 -7.19936 -2.3705983 -7.517466 0.080133975 6.496415 -3.1055274 0.9725252 -4.839651 3.5768898 8.965917 0.93315816 -4.3414187 -2.3181374 -0.42782634 1.0408044 2.0735629 0.7243987 -1.292078 1.3612686 -6.6519775 -5.1087527 -0.7311343 1.02227 -1.6562736 5.8132486 1.2857882 -4.765183 1.8508552 3.276874 4.064449 5.305419 -1.5644053 -3.7006798 -0.70358986 3.4012513 -3.1683342 -0.05204138 -8.641943 1.6428621 -4.944661 -4.3040376 4.8986673 -5.374573 1.660977 -2.177973 -1.7077401 0.7798238 3.3703146 1.997458 -3.7188148 1.2385501 8.545346 8.86879 -0.96624225 2.6618636 3.4790576 2.0940084 -1.6912981 -9.192642 -4.3253345 -4.7850146 5.18866 6.071224 -1.9406276 2.4851906 -0.68547523 6.354365 1.5694231 2.4650264 1.5531763 8.737111 -4.348316 2.8760836 -4.866287 1.1694868 0.48963955 1.2890025 4.4435163	Cassiarin B is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinolin-8(4H)-one substituted by methyl groups at positions 2 and 5 and a 4-methoxy-4-oxobutyl group at position 4. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has a role as an antimalarial and a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an organic heterotricyclic compound, an enone and a methyl ester.
11860154	0.5649617 5.463287 -2.4392362 -1.0250504 -3.4900231 -5.4013586 -8.508769 -2.1539803 0.3484081 3.63894 8.006597 -6.5995483 2.1154172 15.134715 6.8735657 1.174291 7.7718616 0.8804252 -9.608436 7.6815233 -2.7214205 -4.799276 -3.2352128 -4.180956 -2.309644 -0.7982916 -2.4918847 12.75261 -2.8038375 -2.6254873 2.0466516 -2.0191398 2.661924 5.7261147 3.7661753 2.4633493 0.1733377 3.4837651 -0.5476021 -2.6940136 -1.2741108 1.6384889 4.77344 -5.8819056 3.9667227 -6.9159017 5.728059 -6.871459 0.47847837 3.7736588 6.7134986 -4.8863697 4.441001 2.8152313 -0.9948931 4.430607 -3.1091945 -0.8768372 -3.733368 -1.6610779 -0.8231084 -3.166742 -6.56193 7.052193 0.7545078 -3.2749183 -0.35283753 1.8463972 -0.8046023 2.5562742 0.28096822 -0.020162307 -1.55962 0.25885117 1.5247856 -3.250277 -5.9760528 11.796367 7.7852964 8.884635 -0.5504205 -2.7962275 -0.27145034 3.5757613 0.4985581 -4.261918 -1.179543 -6.9028625 12.955714 -3.9000525 -0.3520439 -3.4425042 -0.22317223 0.2541694 0.52223915 5.285779 0.1592066 1.4963903 -3.691258 -1.5253044 -0.7862664 -9.444999 -8.533269 -2.0712981 4.6618123 4.424626 -0.66301006 -8.832585 -0.54786915 3.20282 -5.0897827 -1.4605627 -2.3032675 -1.4529272 8.258232 -2.3523853 0.048081897 -1.1032808 3.9573746 4.719061 3.2925706 1.1059821 -3.3586411 -0.6840435 8.99363 -9.720087 7.671649 2.581572 -3.2500236 4.4819093 3.2247415 1.2767541 -8.436073 0.12741673 8.866204 5.2141466 1.4617388 0.80881006 3.2808278 8.590096 -5.3832936 0.3488608 -1.9438663 2.180415 4.8231397 -5.521585 -3.928645 0.36192626 -3.7849407 2.525992 2.875793 -3.4000382 -12.200883 2.605943 -0.6593364 1.5883117 4.6767583 0.72532725 1.583213 -4.922005 -2.9588914 2.8193297 -3.8889854 -2.487204 3.3228917 -3.6621177 8.295 5.1997313 -4.2128363 -3.472197 0.4461542 3.1846151 2.789485 -1.5903007 1.1315814 -1.5553848 0.73333937 3.7678738 -4.7870426 2.48441 2.0386066 1.6918627 -7.544876 -4.4654818 4.2733746 -3.3578277 -8.063165 5.0350804 -0.15546122 2.6056714 3.9333577 0.8794776 2.660631 -1.1964273 -3.0134764 -0.5868084 5.349288 -4.1998644 1.7516516 0.47674608 4.492613 -6.2756085 4.185734 3.9944935 2.4411502 3.5971074 0.52040535 -1.5371473 3.6570916 4.982465 -2.692727 5.0981927 0.2834323 -2.3530393 3.8712325 0.23514113 -1.3668566 1.7971686 -0.9222138 -0.8111098 6.7108197 -8.739745 -2.8488045 -0.3442257 -4.6014104 -5.5541506 5.6043067 -2.6786356 3.2258358 -2.7145612 3.5343068 7.2744255 4.768125 -4.5126495 1.4986424 2.407985 -2.1598141 0.8557223 -1.806206 -3.845878 -2.3359804 -5.293098 -4.422686 0.30182707 -3.2142935 -2.8603828 3.8609388 1.3331163 -3.473735 -1.8645353 -0.35557294 4.7517266 4.6241055 -0.5903462 -1.4446574 -0.45448768 2.5790904 -5.323425 2.5405436 -3.0467222 -4.4692674 -2.3199432 -6.0072126 2.1916847 -6.7720685 -2.058743 -0.31119156 0.18926664 1.9324659 4.0758853 3.3473337 -3.7403793 -2.0230367 11.662967 8.51247 -6.0699334 3.387156 6.0729723 0.80180293 -4.2272644 -12.413365 -6.51625 -8.790748 6.009288 5.908659 -5.9034123 0.8201054 0.98642665 5.9111514 0.6649022 0.9252457 2.522387 10.618989 -1.0137231 0.73986685 -5.695475 2.2669387 -3.6234615 1.2365696 5.967486	Salutaridinium(1+) is the conjugate acid of salutaridine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a salutaridine.
91856437	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Beta-D-Galp-(1->2)-D-Galp is a disaccharide consisting of beta-D-galactopyranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. It derives from a D-galactopyranose and a beta-D-galactose.
5283207	3.092204 8.566203 0.68676215 -4.1704845 -1.5539861 -6.8579607 -4.867227 2.9212732 -6.3667617 6.5985336 7.655404 -6.1680613 2.2464082 2.9867637 2.0628169 -3.604203 4.592716 3.9883885 -13.204263 3.9553418 -2.9926124 -4.817909 -2.2746153 -9.3419895 -6.2424088 6.6670995 3.0612803 11.421922 -4.1312323 -6.5167084 0.04117644 -4.678314 -2.1357787 6.5585113 12.856217 5.8483973 -1.2750331 8.647732 -1.7980399 3.7561026 -0.20970604 -5.168513 -0.12852061 -0.39909652 -8.900706 1.3180355 -0.8441615 2.5544624 -1.5992985 5.7064962 7.0254426 3.6551845 6.9679565 5.2233105 3.4158432 -4.73548 -1.251526 1.0823457 0.6853499 -4.697521 0.62673116 -9.343231 -0.11566588 11.075387 1.8987507 -0.3187652 2.65335 0.1500113 4.1869726 -7.929629 3.5308769 0.49244726 -5.697111 2.2752988 -0.5433346 1.9184418 -5.1328907 8.109944 2.4339004 1.3820894 -5.311267 -0.4838981 2.8295546 8.41936 1.9943626 -2.3464305 0.09598899 -0.23554286 9.687399 -7.189664 2.470052 3.19033 6.916433 -1.8092871 -1.5547383 0.307663 -0.4067374 0.25628537 1.6818204 1.7630737 4.7349167 0.27011478 -6.4863625 -2.135259 -3.7068985 5.609103 -1.5031775 1.7786157 3.3255842 6.680602 -5.5211296 1.0673511 -9.490814 -4.5465117 0.54598916 -0.29065505 -6.06271 6.053396 6.2445016 9.190011 10.634908 2.3017712 -0.3182907 1.0115091 7.538334 -16.7345 9.394091 11.436272 -6.0389457 8.096739 9.338068 -4.5764303 -4.892476 3.3332334 9.133309 -4.134407 3.2164507 1.4538574 11.882081 3.5836287 -2.2534804 0.59308445 2.5900164 6.5741587 9.531103 -12.894233 -3.8913188 9.145422 -8.532831 -0.58132493 -0.2549382 -2.0528948 -10.573602 3.2038066 -1.9486623 1.3407587 2.6944535 9.230447 13.477342 -3.6659856 -11.641849 5.1902366 -1.453051 -5.7775393 6.918699 0.24422365 6.7486353 8.819518 -4.225263 4.7219615 0.27987817 8.730524 0.23745987 1.3931522 -2.4536297 1.5295426 11.71098 4.654748 -5.8481474 -5.568735 -0.29131174 1.9863873 -7.642174 0.48649397 6.8348765 3.133318 -3.295514 -3.5117822 5.171482 6.209048 2.9167514 9.951326 0.20230195 -1.9907285 2.562148 5.580086 5.42185 3.4570107 5.4573236 2.0601077 -0.5542445 1.0452914 2.16319 1.8674293 3.787933 -4.6562376 0.33604562 -4.9055305 2.610675 -1.697383 -0.8873606 1.6407408 5.1537495 -9.444254 2.9701827 -1.6217055 -0.605896 -5.121744 5.927019 -4.431691 -2.7031558 6.092734 -4.0392513 5.639777 -13.914861 2.3611631 -8.547063 0.6602005 -4.263226 6.3295975 3.3550155 0.7892877 -0.12948984 -3.427376 2.3404572 -1.6045536 9.275986 -2.5839987 -8.196794 -6.845355 -2.8619688 -2.4119382 1.1918137 -3.540545 2.9691944 3.5177667 -2.18402 -2.5248513 -5.093566 7.5457125 8.52634 1.2470586 -1.7734185 4.088551 3.9233449 -3.4766576 9.125833 -4.424433 -8.850021 -3.9393277 2.763156 -5.0924034 -3.3101542 -4.072333 2.362053 2.145561 7.32973 -3.588815 7.859472 -2.8410902 -4.353536 -1.6963637 0.09065682 0.68861264 1.6384819 11.712627 -1.4002087 -0.4728741 6.171853 -4.004179 -6.652722 4.435625 -1.4537984 1.6009842 7.0077524 4.0879173 -1.738303 -3.0440664 8.506102 6.616105 4.7589025 0.14555423 6.704391 -2.032119 2.5787413 -3.7538428 2.8207388 0.6563007 2.3216639 2.5963907	(8S)-hepoxilin A3 is a hepoxilin A3 in which the stereocentre at position 8 has S-configuration It is a conjugate acid of an (8S)-hepoxilin A3(1-).
611	-0.5685035 1.8931581 -1.6388478 -2.260773 -0.8506908 -3.689179 0.37841538 2.3290865 -1.2306273 0.46866247 0.6083164 -4.3258085 -0.12024742 -0.82222414 -1.397145 -1.8927754 -0.028304037 -0.4725229 -4.4256043 2.3873658 -2.410093 -3.1822312 -1.3805377 -3.3269734 -0.86688215 1.3242027 0.6234557 1.0331582 -1.9248602 -3.465902 -0.7417234 -1.0355053 1.7744446 3.4922643 1.4312973 2.5634696 -0.98613244 2.8992968 0.7247498 3.8875325 -1.8482598 0.6813444 -0.44976813 -0.7409948 -4.3398976 1.0560243 -0.6637883 1.2518765 -1.6457312 2.2228458 1.6830056 0.91332257 0.15562707 2.4094307 1.6078515 0.35790992 0.41534933 -0.13264203 0.26552773 -1.5685074 -0.33698165 -3.0666971 2.7506773 3.721232 -2.699777 1.8904376 1.8210511 1.1304214 0.38984632 0.8149985 1.7496159 2.5065274 -2.67008 -0.032878816 -1.6372216 -1.1456063 -1.5671064 0.8884705 0.26597607 2.4346807 -2.6664088 -2.3688774 -0.4432005 2.225706 1.6708848 -1.9502622 -0.76370126 2.383717 2.0284867 -0.22369653 -0.73400337 0.60960287 0.08126773 2.0784488 -0.26378146 0.8635232 0.4332295 -1.2279439 -1.4753106 0.11087614 1.4586743 0.55173606 -2.0616124 -2.132694 -1.3710395 -0.30679268 -1.3732641 0.3994366 -0.5403641 1.0410056 -0.98744595 -0.8004379 -2.7009044 -0.35486376 -0.31060398 -0.8842307 1.6442001 1.9926648 1.0798486 2.873344 0.5711256 0.5949205 -2.8916948 -0.84471166 0.060731962 -1.5108722 3.1230335 3.504811 -1.3547896 -0.35914284 3.351518 0.4509323 -2.0378428 1.2867665 3.1217527 -0.14791074 -0.6436672 0.6728569 6.5856 -0.27964526 -0.8104104 0.32570404 0.5183828 2.7356405 4.5118356 -4.9132447 -2.4579678 2.6042826 -1.889076 1.3551894 1.1239674 -0.9513857 -3.6133113 1.0200667 0.15255857 1.3756274 4.178986 2.7028284 3.1156611 -0.64603984 -4.123837 0.48565114 -0.8257661 -2.118661 0.29717654 -3.124658 5.231639 2.034805 -1.7207416 0.45875117 0.067387976 1.7272714 1.5824319 0.32128942 -0.43717492 -0.5453209 6.015871 2.8015695 -3.1477818 -3.98529 2.3488965 -2.0126226 -3.751737 0.76974463 3.3995273 2.3928678 -1.9144561 -0.45909756 1.7329316 1.8754227 3.5665812 3.2275038 1.3536664 -2.1794555 -1.4257712 1.0649359 1.6661128 1.7369947 1.0446715 -1.527421 -3.6711116 -0.2646098 0.7583773 1.9383498 -0.33022168 -1.1469171 1.8142307 0.3636931 2.1805863 1.7192237 0.7970592 1.1936463 -0.09985215 -1.152047 2.6715975 -0.1539048 -3.0275285 -0.98050237 3.4589396 -0.17176819 -1.3130257 2.114182 -2.764174 2.8487992 -5.1873517 0.28788346 -2.279536 2.0393448 -2.8554897 1.9726232 0.38786584 1.986546 -2.784302 -1.7913435 0.52258706 0.85576093 2.504703 -0.16376746 -1.2749006 -1.0575584 0.19912042 0.077838495 -0.6361763 0.4944108 0.5404279 -2.6717336 -0.43726587 -0.8100096 -2.1234455 0.116637975 3.4503136 0.90313536 -1.7259319 1.4319729 -0.9109228 0.23079142 3.4019692 -2.51001 0.040518075 -0.39508912 0.073241696 -3.2730937 -0.14938582 -0.25595134 0.6827436 0.5636431 2.669153 -0.32488295 2.056876 -2.0767448 -1.8455268 0.5856439 2.4840515 2.2768447 2.3472004 0.93132526 -1.2592269 -0.70747334 -1.2198621 -1.3489935 -3.195524 -0.16135523 1.2930485 -0.2961393 2.6781158 -1.4531397 0.45932212 0.25583398 2.4612036 -0.14600296 4.76486 -1.7439846 2.5647366 -1.5792749 -0.99044836 -3.5201766 0.7940337 0.0026969537 3.0443602 2.1621575	Glutamic acid is an alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 2-carboxyethyl group. It is a conjugate acid of a glutamate(1-).
45266906	-2.812996 6.2875905 -2.149614 -5.356288 2.5958366 -8.121724 -8.73937 6.4033 -6.478199 5.959234 6.6057277 -7.8013444 0.6412388 2.4108648 0.7248443 -5.6935654 1.0272001 3.9730625 -9.932079 3.5077393 -7.4044924 -1.4321058 -3.9443765 -10.421675 1.1221985 2.0268745 1.2202586 7.8906984 -4.997033 -8.761773 -2.7273347 -6.4611626 1.0022167 4.5733414 1.0238976 5.6557975 2.1577752 6.652619 -1.7751478 4.4492445 -5.2298145 -2.291044 3.075965 -2.2205794 -9.274927 -2.7208285 6.9443502 -1.970353 -2.9079652 3.6068401 10.8770685 2.4920466 6.0443935 3.4432077 -2.268985 -5.0347996 -1.5052654 -6.200469 -5.360881 -1.2444732 2.2950652 -2.0114985 0.4383435 4.6919675 0.9545836 2.7685761 -0.87669665 1.2002679 -0.27120116 3.47078 -1.5889312 2.848318 -3.2279408 3.1363544 -0.99709046 -2.615919 -3.10758 6.7128673 5.1468196 8.76689 -0.35195798 -6.624036 1.8994076 4.7499723 -2.3013918 -2.3551295 5.806395 -0.036018282 11.73227 -4.339754 -0.6175283 -3.1685178 2.4070997 2.9182434 -2.7548578 1.7382015 -0.67210823 -0.06293205 -5.320633 1.8595024 -3.187137 0.3616227 -7.3253117 -1.2768805 2.4871643 1.2525443 2.4242637 -5.519445 1.3603605 6.7210503 -3.5173252 -4.9322824 -9.15169 -2.4765394 8.462578 -3.0183 3.9084308 1.4151162 1.5167761 7.6518693 3.9792976 -2.3931415 -9.394634 -2.0681381 8.880756 -11.257433 8.400744 8.035951 3.8980925 4.827188 10.650925 -2.0247076 -7.3011074 4.8599644 7.828506 0.60860705 0.7411984 -2.7696228 4.397317 4.730762 -2.8120515 -0.79272974 2.264875 6.752144 15.113773 -7.0091896 -1.8047751 8.178268 -7.8934317 1.1160105 13.0008 -6.5620995 -13.754274 1.4584131 -4.6685257 -0.31179428 6.8962297 2.7393095 7.05713 -7.9596343 -5.3193307 -0.53733677 -10.947975 -5.535413 7.474375 -5.4346695 14.713868 7.3062754 -8.457532 -1.7122419 -0.07872583 -0.050350636 8.186548 -0.20847064 4.0009947 -6.134282 8.920293 3.3056426 -11.412454 -4.3834524 9.651252 1.3456556 -6.334665 -1.729122 6.2017837 0.9077513 -7.542065 5.5785685 0.013535857 3.0318134 9.932886 2.6331506 -1.7780371 -2.4938188 -8.324253 0.110695764 3.5218716 4.0189714 1.5378861 1.3386235 -3.8771086 -12.945254 2.0884593 5.9394627 0.58626366 -0.91216445 3.9609783 -3.5638115 5.8396506 4.3549185 0.4627021 5.8880057 5.1253695 0.3587611 3.8626308 1.2467659 -6.7108874 1.1501979 0.2815863 -4.9523697 3.488198 -7.432933 -7.218772 -2.183166 -14.620182 -0.12742212 4.308646 -3.01983 -3.6828716 -1.1888984 1.2984511 8.262718 -0.3308942 -1.9702716 -2.110574 -0.079442896 2.186209 0.5640338 0.91593444 0.47035846 0.92767 -6.9354606 -4.895695 -0.98624635 -0.43296796 -3.2084618 4.0098176 -0.7608714 -8.505589 5.360386 9.158523 8.555287 3.3461475 -1.5264578 -5.788663 0.22465622 6.4606905 -8.126624 -1.4092911 -7.821708 -0.12836662 -5.1209426 -7.0652723 0.9177418 -4.3484745 -2.664084 -3.0833642 0.6982585 5.350183 4.837339 0.9136078 -3.5843446 2.5438886 8.425643 11.301387 -3.5906098 0.7811312 2.0861716 -1.8665822 -3.7116406 -9.335354 -7.878666 -7.724714 5.2402196 8.165952 -1.3228506 4.2266555 0.069036014 7.2372694 0.5358958 5.2369857 0.41473514 9.590831 -2.9806824 3.4171197 -8.640751 4.3489017 1.0663762 1.8809415 6.6922965	N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexylammonium chloride is the organoammonium salt formed from equimolar amounts of N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid (Butaz) and hydrogen chloride. It is a member of pyrazolidines and an organoammonium salt.
25202158	-5.477365 2.2497258 -0.545745 -1.7141821 -1.4744352 -8.315823 -8.596414 -1.4022225 -0.068749115 1.3520733 10.908939 -10.852296 0.43187588 16.706978 8.983035 -1.0067452 6.2724147 1.1010731 -14.709246 8.46681 -1.9903815 -4.5109797 2.4736452 -6.2842 -1.0966241 -0.71388483 -3.147523 11.330723 -2.0723116 -2.6062117 3.3267725 -0.68104815 5.5243597 5.4768114 1.3534911 4.9408345 -0.8804175 3.5134213 1.4856441 -3.4381666 0.38103098 4.2901497 -2.8680701 -10.251984 6.920827 -8.794955 8.681463 -8.057005 4.017706 6.457361 7.4431386 -3.9237995 4.840181 5.3983874 -0.59692854 2.9175522 -5.5607038 -5.1287875 -5.167452 -2.3637278 -5.126527 -2.7085133 -5.584006 5.4601917 -0.21052253 -4.7270346 2.298437 1.2796391 0.38727438 5.6447453 2.4886498 -1.5089011 -0.38831407 2.2946973 -2.6742783 -3.9004676 -10.066264 14.4170475 9.715371 10.969598 -0.7616845 -6.077997 -0.63334465 0.506123 3.0453382 -1.0399495 -3.8556976 -5.4489985 13.7627945 -4.314914 -4.3847704 -6.0095544 1.1757529 -0.42768097 4.9844265 2.4205818 3.1882074 0.87415326 -0.95016825 -0.4579532 -1.7480687 -10.380341 -7.6590447 -3.6517053 4.2929 4.097323 1.1870278 -10.793932 3.5674138 0.92076594 -4.4989796 -2.2187395 -6.1296053 -0.43898273 9.296508 -3.474058 1.4029229 -0.56352323 2.3040864 5.640603 7.2102027 -0.21457379 -3.8324642 -0.3785525 9.49847 -11.023712 8.172196 5.2316003 -6.917193 3.2173262 3.3986282 1.3079207 -9.812212 2.1491816 12.365944 6.7055187 -1.2958391 -2.8309104 3.1694846 10.390131 -6.746574 -2.5476213 -4.8431873 3.7790418 10.296011 -9.349504 -2.0677238 -0.42862368 -5.9268208 2.670221 9.128431 -2.5047274 -16.191143 4.583321 -2.5910099 5.05494 7.6916285 -0.13699645 2.404607 -9.818976 -6.315179 0.26391733 -3.1369216 -2.8402886 12.597993 -4.4789705 10.564496 7.770759 -4.0552 -3.790165 2.9572754 2.5444434 6.0822225 -2.5151181 3.7569878 -2.3436735 4.74257 4.5693464 -5.566593 2.0194051 4.996647 -1.176658 -8.035617 -4.8264995 4.922904 -3.6600864 -7.320729 5.418196 0.5475243 1.9608887 1.8168914 -3.7479367 2.8336391 0.008317977 -5.6899047 -1.5413156 4.039738 -5.1883373 -0.5766165 -1.4073201 3.3946483 -5.83222 3.6137242 4.4548864 -0.13517086 1.0547718 -3.448273 -0.96100646 4.736124 3.172182 -3.3549633 6.4398155 0.41989106 -1.5183617 5.5856485 1.1456987 -0.4655954 7.1214004 -0.624622 -2.3499744 5.202659 -9.348882 -6.3427672 -1.3854444 -6.6612387 -2.6597776 10.360942 -3.1112397 1.623633 -6.065217 3.7021928 11.830778 1.6034112 -4.9523277 -3.0326247 0.85146827 -3.1521077 1.7935369 0.0316938 -2.4456818 0.6025193 -6.0866423 -4.8081236 -0.7247081 1.6495882 -2.0598192 4.7245197 -0.59959817 -3.72354 0.87593365 -0.3824478 5.2423587 7.7864842 -0.8180218 -4.339202 -1.3644288 0.5101512 -6.168389 2.31255 -7.062127 -2.272794 -7.1883225 -5.72864 7.052221 -6.855659 0.25253758 -4.117244 1.5702138 -1.2140924 6.0598207 3.0847561 -5.5455775 1.3531631 9.9889965 12.302957 -3.792363 5.270743 5.822447 4.1366687 -1.2476339 -12.108917 -7.3313913 -9.325273 9.017089 8.033823 -5.220026 5.836114 -0.047584176 8.320778 -0.05591762 0.44638216 2.3134925 9.984423 -4.4469795 3.8063478 -4.732401 -0.44875965 -2.2132413 2.2034693 8.688999	Dalnigrein is a member of the class of 7-hydroxyisoflavones that is isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions and a hydroxy group at position 7. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a dalnigrein(1-).
91825631	-0.4599977 -0.07256119 -0.15210457 1.4825771 -0.19562384 1.2829804 -0.8274369 -1.2348099 -0.6622724 1.4385576 0.251644 -0.64955467 1.5306091 0.057893712 -0.38359007 -1.4028224 1.0526239 0.22253387 -1.758332 0.6636591 1.4260046 1.7676485 -1.623323 -0.14760831 -0.65699464 0.22129744 -1.3795432 0.19813645 -0.69526523 -0.77633333 -0.32761014 -0.062703125 0.5227619 1.397558 1.4290619 -1.8706249 -0.5411397 2.1530333 1.3790718 0.13233554 -0.2214593 -1.2956641 -0.75235206 0.4932078 -1.1379426 -0.49647084 0.081919014 -1.4335229 -2.2005715 -1.8383647 1.59225 -1.0185521 0.68547463 1.1082039 0.047881782 1.0866328 -0.58893806 0.6584365 -0.5827216 -1.5093033 0.593948 -0.8635471 -0.26678336 2.1195228 0.16422969 0.33006436 -0.5799397 0.5450843 -0.52095836 0.5118318 0.24541444 1.3490746 -2.6970077 -0.78774923 -0.97248685 -0.000531964 -0.14002594 -1.1383674 1.369883 1.5557741 0.47493467 0.41094756 -1.5609579 3.0287223 -1.4202933 -1.4785881 0.81286705 0.18106622 0.6195491 0.9799219 -0.94257563 -0.52433777 -0.7121139 -0.24005245 -1.834013 -0.18582703 0.96279424 -1.4306849 -0.26863903 1.135146 3.270404 -0.17628765 -1.2063642 0.7747282 -0.029238291 0.8117653 2.035518 0.7118812 0.123825684 1.767457 0.19911312 1.8568761 0.51438975 -1.517906 1.1396344 0.30313477 -0.07653737 -1.407845 -0.012500785 0.7712776 0.55624616 -1.3600346 -0.44773328 0.747538 -0.299516 -1.0287676 1.7405555 -0.6473235 0.27789605 1.2525911 -0.31144166 -1.8629045 -0.18382081 -0.6321092 0.77570164 -1.4575896 0.86069345 -0.46124762 0.7703359 -0.13473696 -0.8745079 0.80338216 2.7225587 0.40447432 0.5913013 -0.18241894 -1.6030883 1.631812 -1.9102468 0.24269658 -1.272826 -0.3576902 -0.48396564 0.85534406 0.5011665 0.5401732 -0.14601998 1.348241 -0.34142697 1.1003276 0.9668914 0.6258375 0.41709858 0.8899742 0.74396515 -0.7449076 1.2534986 0.8239442 1.1649448 -0.8492607 -1.8714509 -0.4440726 0.69817114 -1.6904325 0.92962396 -0.8120481 1.5089303 -0.7076469 -0.29762793 -1.1817992 -0.24530725 0.03737214 0.6085433 -2.616443 1.6306351 0.151659 -3.4830961 -0.3197297 2.365624 0.14104535 3.5765643 1.3681313 -1.2454857 -0.43780926 -0.93495476 0.96868193 2.27007 -0.5243096 2.4669318 0.090093315 0.34442797 -0.3912916 1.2515914 0.9335629 0.3906935 -1.6039629 0.3527703 -0.38413784 1.3464023 0.9262341 -1.5289233 3.0948782 0.8529235 -1.2880338 2.6978188 0.7126764 -1.0093782 1.8067799 1.4839499 0.78086483 1.161249 -1.7406766 0.70548713 -0.022089586 -2.109069 -0.76503587 -0.5178241 -2.1957965 1.1606208 1.6757112 -0.38926855 2.2496142 -0.041557148 -0.24869518 1.141833 1.2695527 -0.6898387 0.30209243 -1.1843743 -0.65449005 2.0572333 -1.4527197 -0.89306325 -0.40392798 -1.7119464 -1.4517444 0.4830663 0.030394174 -1.7230097 0.4301817 0.12899671 0.9407454 1.6733562 2.9883614 0.5552349 1.367498 1.3178496 -2.9654014 1.2438254 -1.1387608 -0.45225236 -0.7614084 -0.6361041 -2.134051 -0.015389979 -1.32425 2.1421483 1.2355502 1.4500133 -0.6331893 -0.3848276 0.2608043 1.2297786 3.0637033 1.5238147 -1.1889275 1.1542805 3.6210117 -1.2649432 -1.0225587 -1.4568594 -2.1893747 -3.5006258 -0.1262385 0.7470515 -0.9631237 -1.4802873 1.0321612 -0.107135594 0.23508044 2.9283516 -0.33580297 1.192639 -0.013260338 0.3946769 -0.9906027 -0.5553311 2.013606 3.3470008 0.087241836	Fe(CO)2(CN) is an iron coordination entity consisting of two carbonyl and one cyano group coordinated to a central iron atom. The product of HydG, which is then passed onto HydE and HydF to form the H-cluster of the [FeFe]-hydrogenase enzymes. It is a metal carbonyl and an iron coordination entity.
92136127	-5.3421006 7.6259303 -5.040379 -6.9276934 1.9741808 -14.551609 -12.382591 7.249509 -4.7029524 3.3568656 11.446974 -16.834867 -1.4059101 15.993743 8.429903 -6.167971 9.473768 0.7566341 -24.237345 12.741745 -10.802969 -9.789067 0.02835019 -16.957811 -0.07984516 3.0169933 -0.29014772 15.419465 -4.997954 -10.132894 -1.303161 -0.40424713 7.467655 12.069473 -0.053546064 11.8262 2.9760075 14.441953 1.7253884 0.13317274 -7.7931533 4.0914345 -2.5420446 -13.487879 -0.97513235 -3.9556935 14.497589 -9.923498 2.207422 12.089392 14.056165 0.58400834 8.390471 10.129269 -0.7494228 1.1117151 -4.6453876 -8.730892 -7.0667253 -4.5165634 -2.6430335 -4.950087 -2.3099723 6.452016 -2.397119 1.0706155 5.062166 0.7720888 0.8388011 8.358928 7.668035 0.38799134 -4.6780705 4.2924566 -8.120867 -5.2411723 -10.1774235 17.484217 17.713242 14.558315 0.7061254 -11.52424 -1.0172685 1.5741103 4.434379 -5.6154027 -2.4726334 2.0012472 21.012758 -5.9133754 -7.44191 -11.768681 0.09102063 -0.2115198 4.2736077 2.0488982 3.3108413 -5.6671777 -6.4986043 3.6536274 -0.5693262 -12.513876 -13.58988 -7.1572685 1.7598658 4.812852 -0.70228827 -7.750305 2.1322827 6.5445967 -10.652223 -1.7231538 -9.6912565 -1.9702737 12.326694 -8.658744 1.8159205 4.928923 1.5405587 15.798598 12.406456 -2.8156047 -11.901244 -4.7583356 14.152848 -16.625288 16.750513 14.789895 -9.092373 5.422894 13.755088 -1.6953661 -18.503683 6.7435365 22.702105 11.836871 -4.5766997 -7.5207067 12.8936205 12.496682 -9.671247 -3.5959754 -2.3239372 10.433601 19.812395 -20.118078 -5.509354 5.455808 -12.636756 4.0230727 17.376484 -8.576816 -23.733023 5.6503086 -6.923708 3.3076785 16.845655 5.106887 5.9723983 -13.752431 -11.571896 -1.7891424 -8.838449 -6.615456 16.733555 -11.172304 22.25114 10.640764 -7.821471 -2.4867616 2.0208807 -0.03715706 17.57134 -3.4063337 7.985987 -5.479208 15.327965 4.7892756 -12.501405 1.8957651 13.109185 -3.3684456 -15.539498 -4.4655776 10.622335 1.3592736 -14.925117 9.777425 1.8591399 4.8090377 14.900267 -1.3315098 0.62486166 -1.3061295 -10.893969 -4.3327117 7.8004465 0.040646583 -1.181516 -1.8873645 -1.5720214 -12.373792 2.3705916 7.452945 -2.863087 -0.3688726 -2.5296483 -1.885505 8.660626 6.1238265 -6.796354 15.4366665 5.370482 -1.0475242 15.786293 2.6337988 -6.931204 7.9094176 -1.0927694 -4.423454 4.9695144 -11.500404 -17.574635 -1.8003709 -17.31861 -1.3449875 14.015087 -2.2638526 3.588324 -7.735811 6.631627 20.431702 0.7249247 -9.625958 -5.7659264 4.242548 1.3271211 4.252383 -1.3498039 -2.1414149 5.411567 -9.803478 -11.081223 2.6226244 2.3152313 -8.387798 10.409894 1.7130462 -10.788942 3.121428 8.32697 10.019992 12.989419 0.7890904 -12.203795 -2.9326007 10.38976 -11.959084 3.8418436 -16.298061 1.218723 -12.228251 -6.7584057 8.794413 -12.517257 1.2650268 -1.4355764 -1.1819447 2.0804267 5.7229414 4.498854 -2.5652893 8.108752 18.117895 25.452263 -4.1612663 1.6037755 4.180529 1.5508637 -3.2498956 -18.828735 -11.926147 -7.131269 9.312292 11.028976 -5.907185 8.630951 -3.3041599 13.347229 -1.1071347 5.6014156 -0.14774628 17.222271 -6.8828554 7.889819 -12.783634 3.33965 1.5327669 8.271963 12.121835	FluoZin-3 is a member of the class of xanthenes that is used as a Zn(2+)-selective fluorescent indicator. It has a role as a histological dye, a chelator and a visual indicator. It is a member of xanthenes, a cyclic ketone, an aromatic ether, a member of phenols, an organofluorine compound, a tricarboxylic acid and a substituted aniline.
11431811	7.178759 9.586929 -2.9995432 -2.5792563 -1.6836411 -5.1181355 -7.228631 0.67337257 -2.0236094 7.310089 1.7633557 -0.29832977 0.84258485 8.987515 1.2361202 -0.18201205 6.764452 0.4086422 -6.8438373 7.1208806 -2.6129966 -2.8800683 -5.413818 -5.51669 -6.5597734 -0.108414724 -1.4245696 10.184184 -2.0603454 -3.7069511 -0.68844897 1.3336096 0.855703 5.0331473 6.258818 -0.7287998 1.6937296 4.672966 -3.1785784 -1.2873862 -6.099219 3.83074 6.5654154 1.9333427 -2.6610975 -4.775749 9.373003 -7.5450544 -1.4029559 -0.4740545 6.5978546 -3.0584059 7.7610416 -1.2289909 3.020086 2.1032777 -2.04774 0.0534968 -4.3918033 -0.75378966 3.1965907 -5.5571046 -0.94821846 12.972689 -2.3484583 3.4485738 -2.4029171 0.615701 -0.50143534 -0.24924584 -2.2569668 7.2138305 -5.662716 0.6582041 0.13599618 -3.213164 -9.848456 6.6507087 6.141842 4.5238633 -0.8290057 -1.1290305 2.3937583 3.1908324 -3.2410295 -3.1102803 5.759067 -0.31645185 13.450316 -1.6209558 -4.434019 -5.941415 -3.402269 5.5993342 -5.3745394 1.6151555 2.4974008 -0.49888 -1.2206211 -1.5324395 3.2826622 -7.892296 -7.017756 -1.6426438 2.1297216 2.9062324 -4.654718 -6.0133443 0.19352145 5.729398 -3.385969 -1.6101075 -1.6825043 -3.350341 4.506633 -3.703495 -0.22972609 2.1919694 1.5037892 3.779698 3.5609958 -2.9170852 -4.243746 -2.0086014 8.830253 -12.993524 12.231743 2.787806 -0.584921 7.7007065 3.2973297 -0.41841045 -10.176577 6.713847 9.047772 1.348811 2.194438 -1.1799512 -0.093591236 4.354817 -6.2102995 3.0161762 1.1083807 1.2006241 8.249737 -6.1980495 -3.4669454 7.5456696 -9.482268 3.7916424 6.198036 -5.9821396 -6.855251 1.0887436 0.31163955 -0.97925454 3.4943922 3.994949 4.4093127 -6.7579412 -5.213188 -0.09137719 -10.858756 -2.7339475 -5.669295 -2.2025511 15.275665 7.7175837 -4.5967307 -3.4896688 1.4522327 -0.100280166 7.359551 5.10211 0.91697335 -3.1344154 5.4496984 7.137841 -4.9786286 2.9597676 2.7591028 4.0241113 -5.5288773 -4.598739 2.527556 -0.5355781 -4.819457 0.4089996 -0.74225163 -1.2474443 11.647118 1.8414308 2.6597767 -1.5711422 -1.4946555 -1.8364413 4.6077213 -0.23257905 -0.47192574 3.594789 3.4226768 -8.829624 6.809434 7.1537685 4.8692527 1.4647262 1.3900547 -1.3335485 5.8617616 7.0310864 2.234031 1.3814101 -1.5121597 0.94240016 0.4326076 7.0555677 -1.2463907 -0.11039159 1.3022822 -2.7810075 3.8453083 -9.378459 -3.4283705 -2.025563 -8.015586 -6.840458 1.0047054 -1.300174 3.1592798 -0.3876265 8.459008 6.7311273 5.957877 0.6516477 -0.0034271255 5.030908 0.09352198 1.3798058 -1.9139698 -2.0309303 -0.19964539 -7.7386136 -4.0666313 0.6168041 -1.7357314 -0.4771837 3.9250724 0.53629875 -4.921067 -2.3361874 2.3541856 9.19319 1.744478 -3.0112371 -1.2561915 4.1852303 4.790127 -5.8791027 -0.34652346 -2.0736752 -4.099657 1.9739782 -3.9239202 -0.49761024 -3.4849966 -4.7241893 -2.590584 -0.16954789 4.6138463 5.762331 -0.66831076 -1.1100978 5.6765184 7.2807536 11.977423 -6.4318085 0.90869474 -0.74095833 -5.6280956 -2.4105344 -8.40777 -7.298652 -7.1322803 3.9958637 0.56145823 -6.1195464 1.5057452 -5.315549 2.083718 -0.33965984 4.0340486 -1.1547817 10.752097 -1.628263 1.4087961 -12.953644 -0.48618475 3.496676 2.1777606 2.1031227	Tiotropium bromide hydrate is a hydrate that is the monohydrate form of tiotropium bromide. Used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.
11954060	7.064696 9.794108 0.7700673 -5.484018 -0.5978997 -7.9037046 -6.200276 4.744764 -7.6754656 6.482032 8.978777 -7.629225 3.4232564 3.9524138 2.134597 -6.685833 5.9298234 3.3818283 -15.816244 5.1924844 -3.4989362 -7.5896277 -3.811698 -8.737991 -7.26665 4.431766 6.4889565 10.740975 -4.781169 -8.192641 -0.48944238 -2.4533048 -2.9588263 6.4433384 14.051316 6.0084167 -0.66602266 5.5007415 0.9026896 2.4844012 -0.15392514 -2.78088 1.159552 0.867539 -7.108087 3.9384673 -1.7299622 1.8504425 -1.3010536 2.0838184 6.159114 4.9325867 3.7047925 4.826493 0.27663505 -3.267607 -2.53402 0.84903914 2.6469948 -4.8344564 1.7642407 -6.9572334 -0.39777252 8.756405 2.077721 0.14605168 3.2614503 0.36938834 4.8711886 -8.357936 6.424695 -0.3159252 -7.1571817 1.3282095 -1.3701895 0.21254073 -6.697355 7.793672 1.5636153 4.471434 -4.9400215 0.119425744 0.91401845 10.045325 1.8721273 -2.64908 -2.4589117 -1.7028797 9.68057 -4.3979707 3.976622 3.645541 6.1441193 -1.0894604 -1.4538677 1.5721419 -1.2320994 -0.77128834 -0.759524 2.0995908 4.885679 -0.28733343 -6.853125 -2.2451499 -2.80234 7.1965413 -2.5907662 2.5043952 2.945068 5.3001623 -4.6120505 0.3999912 -8.687124 -5.4002895 0.6025179 -1.9054625 -6.023406 7.0930314 5.5649414 9.664409 10.431662 0.1843994 1.4891027 1.7129455 6.698843 -15.560332 9.738727 8.93005 -4.252088 6.222684 8.095496 -2.7182808 -5.5709176 4.986197 9.192807 -5.384468 2.1342688 1.5260301 12.128618 4.1259522 -1.7568775 0.64884514 3.2826705 5.9460382 9.274082 -12.469023 -5.2937927 8.182238 -6.363388 -1.7182134 -1.4307528 -1.729486 -8.396042 4.177867 1.0621028 -2.365544 1.1319745 9.2930565 12.988346 -1.7189243 -11.298751 6.546129 -0.17126234 -4.912369 7.999645 -0.20828758 7.2664633 10.467258 -3.29833 3.5682268 -1.2379696 10.976882 -0.57342964 2.6482122 -4.579492 3.3941631 11.924307 4.567958 -4.7862096 -5.0636377 2.4230561 1.3038523 -9.862519 -1.4008939 5.088592 3.8810565 -5.006842 -3.198155 2.7298763 5.121915 4.0401816 10.574705 1.4362415 -2.9807873 4.415089 6.081535 6.829108 2.091906 6.6395493 2.583373 1.848079 1.7093683 0.3107306 1.1479781 1.6800735 -4.760553 1.1739031 -5.792856 3.9192443 -1.9558489 0.0053212643 2.5528347 5.968264 -7.519458 4.3144765 -2.7210386 0.17271945 -5.9141726 5.313868 -3.7028847 -1.8300377 6.7714376 -4.3037624 4.425084 -11.8657255 2.4640021 -8.302153 0.570181 -2.3227482 6.213563 2.4872296 2.1188447 1.7908181 -2.8393204 1.9441493 -3.0934727 4.788101 -3.9138236 -6.493097 -9.923926 -4.505055 -2.458105 0.39854848 -4.522423 1.58906 5.765476 -2.4768693 -1.3137524 -4.361878 5.52984 6.9175577 2.2803307 -0.38821453 2.7828567 2.3210688 -3.7148077 8.627001 -2.5119414 -9.479159 -5.3902698 3.1317997 -6.7915735 -2.992752 -3.62987 1.5319109 3.4338462 9.581607 -2.6147585 7.83829 -1.2925406 -3.8830297 -2.483654 1.3435005 0.5179511 1.4382135 10.041118 -0.78653896 2.0223424 5.2309756 -3.1831727 -7.8425045 4.9736557 -3.0607998 2.6503313 6.6413546 3.0049717 -0.64647084 -1.0506462 8.66581 6.4117618 5.9674764 1.6414402 4.8937745 -0.44338882 0.7180301 -3.5490503 0.75758475 1.9719859 4.4669204 4.0323353	5,6-Ep-15S-HETE is an oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid. It has a role as a metabolite. It is a polyunsaturated fatty acid, an oxylipin and a long-chain fatty acid.
21597700	4.089186 6.5838823 1.7778809 -5.6558003 -2.0868182 -2.1967435 -6.563359 1.9416016 -10.125859 8.49805 11.853938 -4.999124 5.608364 2.289814 1.506892 -2.6449585 6.263328 5.7266417 -9.513422 1.297787 -0.7108681 0.13556488 0.500172 -9.196456 -5.093567 4.034733 1.455921 11.440854 -4.9966326 -4.9408183 0.3366482 -4.910271 -4.3572865 3.8768156 13.211686 6.4733114 -0.6675233 9.841708 -1.1061788 4.746239 2.817125 -10.964438 -1.4342445 -1.0088019 -6.8847256 2.3969426 -0.5056654 1.1367213 -2.8671875 4.0040264 7.702615 4.874618 7.9044585 5.962191 1.7031314 -5.544104 -1.802644 1.8396064 0.9973546 -3.9022224 0.31352863 -8.874369 -2.042771 13.816446 4.779645 1.3551297 0.99267834 -1.8934597 5.725485 -9.64146 4.0901184 -3.1748152 -3.6256034 2.383361 -0.76191765 4.1174316 -2.9932134 9.159696 5.2103233 2.4217708 -4.342412 2.028626 3.2650082 11.097574 1.6755579 -0.34629434 -1.5919864 -1.0089767 10.802035 -8.550277 1.783661 4.750808 8.615201 -2.9731195 -1.888328 -2.0146625 -0.8368301 0.21149428 3.1610155 4.7448387 4.344047 1.8615379 -5.3035426 -0.4611212 -8.565686 6.562638 0.41170466 0.65175533 5.4021025 6.7389812 -4.360531 1.6409403 -11.388595 -4.7723656 -2.858842 1.7846441 -8.495924 6.3350515 7.259956 9.224568 13.41594 1.1249031 4.193955 0.74512935 8.631091 -18.220716 6.9099426 11.441966 -4.887886 9.406516 9.185471 -9.480923 -4.595605 2.300707 7.3140273 -5.025011 3.4960225 0.020559385 10.569899 4.1512146 -3.9345305 0.39089775 3.1520362 3.7829792 7.859927 -14.246578 -3.972881 9.838089 -9.259177 -0.60308874 -2.2961593 -1.8084662 -9.770486 3.4963706 -1.3634698 1.2215952 -1.5799131 9.236815 14.3458 -2.973196 -9.526345 6.2704487 -1.3510171 -5.1202874 8.85872 2.557994 0.4463845 10.180339 -2.5796635 6.161921 0.54103714 6.451257 -1.9190178 2.304163 -0.2344523 2.3120782 11.471385 1.5228161 -6.755481 -4.4412837 0.40253118 3.2224257 -2.43946 -0.1537535 8.553539 1.9861829 -4.7493296 -2.3929574 4.4965944 6.310882 1.6068538 10.756402 -0.21016435 -1.7464192 2.8891978 6.0922885 6.1649942 3.9459221 6.9627295 3.6181803 -0.6697068 1.632036 2.9647634 -0.7679713 2.3927357 -5.9898133 0.3778792 -5.602927 2.0607414 -2.504569 -4.921122 3.5311165 6.9124756 -10.134969 3.6601565 -4.891244 1.7387776 -7.523784 6.366662 -4.58717 -4.0063114 11.0345745 -5.347769 4.3049703 -17.02098 5.981187 -7.9966917 -2.7905934 -4.6001644 5.021181 4.404798 0.5311757 0.9331138 -5.734839 3.1030476 0.14651425 10.093699 -3.0354211 -7.4468875 -6.1176033 -2.5510802 -1.4790785 3.6515553 -2.8904755 -0.7699944 5.8294206 -1.6154774 -0.37038055 -4.1556697 13.033984 7.4702067 1.3431997 -0.49037603 1.4857068 5.4747953 -5.8026457 9.555362 -4.124585 -8.719888 -5.6463475 4.2776384 -3.5393405 -4.9650135 -5.502442 1.7087185 2.2111626 6.839761 -4.3112493 8.476291 -1.2338009 -6.0035424 -3.1104717 -0.9757404 2.2152069 -3.224196 11.545932 -0.18452844 3.6362026 9.015306 -5.977222 -8.502856 5.1214705 -5.3195114 1.8287985 6.7898593 7.349375 0.81693465 -5.9442816 6.6866107 8.502845 3.958593 2.3121963 5.448377 0.34610122 4.785144 -0.1806402 3.430571 1.3836439 -0.70227426 2.2422218	(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaene is an alkapentaene that is henicos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has a role as an algal metabolite and a lipoxygenase inhibitor.
240	-0.66995656 3.3454416 -0.9135002 -0.7548447 0.14802025 -2.968187 -3.227999 1.5155911 -3.462164 1.7224444 3.3732944 -1.7544167 1.1508315 2.8027642 1.6151898 -1.529604 1.5655198 0.59274995 -3.317366 1.7894562 -1.9103965 0.04122357 -0.04903668 -2.0669599 -0.71250653 -1.122808 -0.01115302 3.098505 -0.5781015 -1.9692189 -1.008463 -0.9415419 0.8119634 0.39987966 0.930126 2.7619383 2.5887327 0.454132 -0.13974422 0.52941287 -1.282696 0.45265952 1.3508273 -1.2896729 -1.4048189 -0.3021061 3.5542717 -1.7021672 -0.7862864 0.049572572 3.3043866 0.18126452 0.94547206 0.4681772 -1.6754125 -0.5521787 -1.9656804 -2.2058246 -1.9919016 0.6167897 -0.06689656 0.8351821 -0.035261743 0.96202636 -0.6900464 2.2205865 -0.9550699 0.105424315 0.07362269 -0.8363918 0.059417665 1.7254168 -0.9289203 0.4926795 -0.67378414 -0.37795258 -1.866133 2.6702886 1.8071198 3.37424 1.2405741 -1.4116924 1.055854 -0.05771806 -1.8689852 -1.1021999 0.31589222 -2.2046247 2.2613316 -0.57937014 -0.54325914 -2.5934634 0.542647 0.60258865 -0.2006451 -0.101686224 -0.32338357 -0.31330675 -3.3223448 -0.5072656 -1.0750481 -1.2454308 -1.4508876 -1.2621641 0.46871114 0.55785733 0.28474456 -2.2995012 1.6978334 -0.6428975 -0.87874144 -2.3416278 -2.4663513 -1.6296898 1.6830596 -1.3945812 1.6670207 1.4224432 0.0111132115 2.0472934 0.4431849 -0.2389765 -1.3023254 -0.72926325 3.4999638 -3.3128266 1.3877563 1.7323129 0.5011708 -0.8014283 1.8820752 0.13182473 -2.7886078 -0.012667164 1.1552782 1.4382465 -1.1898215 -3.684064 -0.36537355 2.0754807 -0.09555486 0.73470557 -0.0716278 1.7454578 4.0175424 -2.4395537 -0.33283526 0.5477826 -1.9865181 0.18701363 4.300248 -2.8180795 -5.218015 0.6061552 -0.10589516 0.008252351 0.31276044 -1.0944604 0.9310519 -3.3671012 -0.6621821 0.664225 -0.85716164 -0.9001405 2.541516 0.03730291 3.2638752 1.5656208 -0.9539551 -1.9374765 -0.576236 -0.15546246 2.456343 -0.3554118 1.330748 -1.7961541 1.6559715 -1.030205 -2.605684 -0.6276687 3.38062 -0.2793976 -2.5973296 -0.8823825 1.1674694 -0.03065592 -3.3545833 0.37716 -1.2559977 -0.76011354 3.0657778 -0.94481766 0.36150616 -1.0605186 -1.8704151 -0.44256276 2.132836 -0.19825894 -0.18053481 0.32639444 0.21324894 -3.7116885 0.7957962 1.1423742 0.8149429 0.8200878 0.78442717 -0.9438772 3.354183 1.2677257 -0.24306266 3.1374462 1.357422 -0.19441439 1.7307631 -0.85234547 -0.41232702 0.27690464 -0.04248935 -1.9218799 0.8178134 -2.3353424 -2.8761232 -1.2116805 -2.1841645 0.93259555 2.213357 -0.7833158 -0.05913031 -1.144381 0.6264309 3.674091 1.516541 -0.24891876 -0.832149 -0.875219 -2.1584358 -0.8129687 0.010713816 -0.6694613 -0.7787203 -1.8464028 -0.77301306 -0.12218882 -0.3567356 -0.4880436 0.024801195 0.4058378 -2.3395813 1.9055449 0.46305183 2.7918234 1.858344 -0.9071878 -1.3165362 -0.532446 2.0247626 -1.6806238 0.21507445 -2.11123 -0.8620675 -1.5282551 -2.8748777 -0.043820962 -3.1562228 -0.50611687 -0.25398687 0.5245933 0.5873669 2.2517202 0.61947083 -1.2357897 0.8967771 2.960193 2.8861597 -1.3348786 1.951188 3.1612465 0.3790125 -0.3472797 -3.8415196 -2.5869932 -2.7449446 3.3390563 1.3928152 -1.0221467 2.3932943 -0.53440744 1.6379706 0.47130132 0.20992872 0.97310627 2.0563483 -0.28038824 0.87411255 -0.7574111 0.1964132 0.26685107 0.1449936 1.5179456	Benzaldehyde is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, a plant metabolite, an EC 3.5.5.1 (nitrilase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor.
70698390	-1.6983064 3.741718 -1.8490996 0.021145463 -2.0742095 -3.2597768 -3.3622217 0.8379192 -2.530513 3.0194588 3.34111 -3.7837944 2.4271498 3.4509518 1.7346995 -3.7411737 2.835002 0.7277037 -8.825333 5.170875 -2.0328982 -0.7638675 -1.4602547 -4.9286194 -2.9079425 0.61116725 -2.1260095 5.7915115 -2.1212046 -6.1693344 -1.6592181 -1.1807479 1.4896444 5.1003523 2.8642635 1.999784 0.60372525 3.8787656 1.9081385 0.15110727 -2.3947523 1.7939721 0.8249458 -3.3206103 -4.859406 -2.2805498 4.3412123 -2.4013522 -1.641509 0.54496074 6.4482408 -0.39320382 2.4878724 3.931972 -0.14946304 -0.40711802 -0.47473165 -3.5938387 -3.0239894 -2.1935508 -1.55313 -2.3515272 0.07484341 6.146398 -1.1271266 1.4776714 0.54584366 -0.6635202 1.1154863 1.3925501 1.2452902 3.7975073 -3.7932281 1.5531058 -2.1018236 -0.62360495 -4.2289834 4.186353 2.6264908 5.236666 -0.1603156 -2.5739813 -0.08412418 4.323392 -1.4524024 -2.387678 0.7110624 -1.3438702 6.7166405 -1.7650832 -1.4163103 -3.501182 1.2905036 0.72521436 0.42629313 1.6222652 2.1989567 -2.6757333 -1.1353205 0.35774687 0.91344124 -0.7074345 -3.2340019 -1.7301997 -1.5103723 1.7243772 1.0299556 -3.675128 0.14273795 4.555826 -2.3761342 -1.4235485 -4.8166347 -2.6574912 1.8396614 0.54925746 1.366664 1.2190206 0.8085692 3.2700136 1.8036412 -0.31824663 -3.3981972 -0.4216521 3.4877422 -5.848465 4.8542867 4.6901345 -0.37001476 2.5020208 4.895914 -2.0692039 -5.0061626 0.8813165 4.3668704 0.65629125 0.4383735 -1.234369 4.665994 2.6780887 -1.6181766 1.4706485 0.83055615 2.8032954 7.297637 -6.1910954 -3.9714909 3.9169626 -3.808444 1.8124256 4.755275 -3.9627142 -7.7204666 1.8395909 -0.7536041 2.6938767 2.734017 3.663188 3.01607 -3.18381 -3.961461 0.4391337 -3.0204644 -0.48074964 3.2291467 -4.2801857 7.6969166 4.767208 -3.7692919 -0.31317648 0.5948766 1.5865881 3.5757775 -0.47906774 2.7302806 -2.6129503 6.5799246 1.2777468 -4.5578117 -2.6112297 3.5982924 0.27981305 -2.9386406 -0.37586033 3.4030771 2.136944 -5.810376 2.211029 0.542604 2.0340712 5.451167 2.4436665 0.29919457 -2.9381804 -1.6767782 0.11007941 3.6645193 1.0693434 2.3114226 -1.1474088 -0.93519294 -3.3461444 3.3001652 3.4482527 1.2581462 -0.6705122 -0.31992552 -1.1253023 3.6905801 2.8962643 -0.8528811 4.957297 1.3833581 -1.441328 5.278514 0.7060859 -3.8202531 3.3749583 4.3967433 0.39700758 1.6827488 -2.988835 -3.106487 0.799299 -6.983765 0.5756815 1.4902965 -0.11128044 -1.6134075 0.33397782 1.7695595 6.7337074 -1.3044882 -1.962954 -0.58004016 0.8290913 0.55266976 0.2589188 -1.6442329 -1.3468181 0.8772329 -3.247783 -1.0375144 -0.5366559 -0.9805949 -3.0606647 2.6355615 -1.7693849 -4.5207663 0.58806205 1.5508841 1.7300195 4.1097207 0.7241573 -0.18086599 0.3205598 2.9347615 -3.7445717 -0.96341825 -4.1387672 -0.9963398 -2.1821187 -4.193449 -0.08296505 -0.664164 -1.6879342 0.59570724 -0.9895799 1.8421615 -0.51758367 -0.9073466 -0.303278 3.3132532 5.172364 6.4881663 -1.3470818 0.9685706 2.9719503 0.6917979 -2.4863386 -4.593296 -4.7671266 -4.7164826 2.0536351 4.2615385 -1.0849994 1.9281421 -0.9949714 3.1401076 0.26905453 3.7819772 0.9790661 5.332838 -2.9982998 2.3796396 -2.8754618 -0.060136367 1.3201666 2.7295947 4.128977	5-[(2-methoxyphenyl)(methyl)phosphoryl]pent-4-ynoic acid is a phosphine oxide in which the substituents on phosphorus are 4-carboxybut-1-yn-1-yl, methyl and 2-methoxyphenyl. It is a phosphine oxide and an acetylenic compound.
6437	5.725588 6.661761 -1.8615963 -1.8079429 -4.446449 -6.89151 -6.3758626 -0.64459366 4.6558766 9.297551 7.748775 -6.9366107 -4.104787 13.112754 3.512341 2.8334255 13.750798 -2.5704587 -11.558745 7.309211 -4.94399 -12.965643 -11.640736 0.93205136 -9.604084 1.1338481 -0.12047425 15.396972 1.2745919 -6.343941 2.1673331 0.5662228 -0.95084596 6.47945 12.089513 -0.12553221 -1.6755407 6.481697 -5.7336674 -0.5699236 -8.918006 3.5899708 14.3916855 -0.1535661 -0.25005648 -2.43246 3.1814022 -2.2425604 -4.1534133 5.3903527 7.4342594 -6.7881136 5.7216134 -1.2367971 2.3489645 8.561281 -1.5915923 8.484247 -2.2217307 -0.8353694 8.802024 -7.5741143 -4.6412044 13.079058 -3.8999143 -4.2437153 3.4536438 5.2824306 1.2901491 -4.1501913 -6.2657547 0.7674224 -5.796919 0.8146585 6.244501 -5.1037517 -2.437701 13.597464 5.2450986 4.64564 -3.7851388 -3.0881658 0.56772625 8.730703 1.8852894 -8.715772 6.353494 -5.7372484 14.09654 -5.1901574 5.0447445 -1.788547 -4.451002 0.96483725 -5.454195 5.7539787 -0.7409272 1.6840463 -6.048772 -4.084649 1.3280553 -9.894106 -10.93392 -0.48685548 11.112876 5.6923313 -7.4501324 -7.979636 -5.489648 8.956136 -10.259824 4.020317 7.7190294 -0.51085687 11.635426 -7.1047616 -2.7727582 -1.4119949 7.3713284 7.7402215 2.7100298 3.6975658 -6.978621 -2.2783906 9.379757 -12.171157 9.625415 4.9813466 -6.3440924 8.367175 1.8024539 4.14835 -11.336574 2.765498 12.200271 4.5844026 7.12459 1.9079231 8.526421 8.959993 -4.8505545 0.65666026 0.99772686 4.4419494 1.2477238 -3.4451296 -7.69195 6.285459 -5.269363 -1.0602889 -2.4068513 -0.7204026 -8.367868 2.5799837 4.858953 -0.78676504 8.422424 3.7413518 6.464739 -4.079492 -7.2317686 1.5086569 -7.5140476 -2.8636935 -11.688497 -2.861034 13.604199 2.1569781 -7.7953973 -5.1930118 0.066632405 4.024614 3.204014 -0.41119242 -3.22339 -2.4136848 0.59905255 8.835412 -1.9191829 5.6544533 -5.1344876 5.146889 -11.064379 -0.96986556 4.767343 -0.07195887 -3.4007516 0.056367904 2.8331432 1.4208336 9.136505 5.5110655 5.1230316 -6.022248 2.9046712 4.2374597 9.05089 -0.79532194 2.0030077 4.669207 4.259703 0.9704094 5.184281 8.527244 7.1677313 5.985426 4.5369763 -1.9678459 2.7665575 7.7367015 2.6492765 -0.6435278 -6.190572 -7.4096994 2.901826 2.91471 0.8445131 -4.4002934 -3.0570736 1.2644612 5.8854885 -7.8060837 -3.000711 -0.08640212 1.5745085 -10.554877 -2.8059788 0.76534235 2.354655 4.0544534 -0.1656785 -1.5663627 6.9714503 -0.029072836 1.2088714 4.5159106 2.3004243 1.4265685 -2.4034195 -10.093109 -7.141905 -3.070437 -7.2692313 3.9987087 -4.626721 -3.4109185 -0.7412418 5.7465787 -4.3038073 -6.8954473 4.247608 1.2384516 -2.5337765 3.7040188 -0.34733146 8.062111 4.5904837 -4.210802 0.91099846 1.3538752 -7.678664 0.24264719 -4.340384 1.4793233 -5.9040885 -6.3845115 2.3949168 -2.0752792 5.8498187 -0.49246264 0.22557548 -0.9071945 -4.857701 8.045819 10.226918 -1.0557703 -2.7171004 -0.9277494 -3.4313788 -7.1696277 -11.392434 -5.055377 0.19931927 2.2919915 0.20131588 -9.9195795 -13.010118 -0.99820745 10.334816 3.8173223 2.0396223 -3.2353175 15.221311 2.833045 -3.0791445 -13.15307 3.072819 -4.109476 2.6272745 7.827496	Sarmentogenin is a member of the class of cardenolides that is 5beta-card-20(22)-enolide which is substituted by hydroxy groups at the 3beta, 11alpha, and 14beta positions. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a member of cardenolides. It derives from a hydride of a 5beta-cardanolide.
6119	0.13222244 -0.46865302 -0.6608857 0.22332871 -2.8936567 -0.57675815 0.7440372 0.7614504 -0.45827964 1.5202932 0.5277381 -0.60219646 0.71476376 0.3791166 -0.1075052 -0.84961593 3.7667274 -0.43086797 -3.228998 0.91156584 -1.3366129 -1.7010998 0.32197565 -2.8334827 -1.9853765 -0.6756232 0.6845163 2.63203 -1.3945835 -1.5057143 -0.447791 0.6482718 2.0182955 3.9996467 1.2820525 1.6602877 1.2723982 0.24101382 0.2507915 1.6318998 -0.9489432 0.7639463 0.02201631 -1.5154958 -1.5682441 0.459691 1.8999772 -0.46582863 -0.8714427 1.3774426 1.2022021 0.45824072 0.9320534 0.6104843 1.3262365 3.336244 0.36605865 -0.7362478 0.17103548 -1.5182136 1.6216505 -2.0656216 1.786841 2.5814881 -1.3994461 -0.05247836 1.8564408 1.0401318 0.33953732 1.0991952 0.15866213 2.1656966 -3.0436842 0.817855 -0.0072471574 -0.24880102 -1.4230287 0.08125512 1.4197853 0.9598224 -0.8796671 -0.13392895 -0.020197872 1.9455522 1.2048823 -1.5712669 0.37479967 0.9731665 1.4566761 0.025780953 -0.83250886 -1.2665813 0.44970727 1.8782972 -0.16500568 1.2379875 1.7326499 0.48747438 0.07511721 0.67174125 1.3066772 0.24424765 0.4984565 -0.25433466 -0.21900988 -0.6034864 -1.5302243 1.889829 0.9196444 2.3795853 -1.0849502 -1.1865159 -2.4583855 -1.536918 -0.99971116 -0.09635929 0.4384543 0.54641294 0.50617874 1.5101349 -0.87983614 -0.27263868 0.0045046606 -0.6551057 -1.4371438 -0.8738126 1.9288751 2.0703316 -0.4952148 2.4886968 1.1067233 -0.87327015 -2.1415915 0.685429 1.2039142 0.35277697 -0.47321016 1.5590959 3.1980722 0.22613025 -2.1523738 -0.6902982 0.3976243 1.366703 3.0114846 -4.092019 -2.3826878 1.8705163 -1.5926402 0.97945935 0.20735595 -1.969111 -2.1389868 1.750205 -0.5568168 1.181638 0.98867476 1.1398246 1.5265834 -0.57816637 -0.72457683 0.3021751 -1.1775072 -0.9294392 -1.386191 -0.63793856 3.927928 2.8658383 -1.1429821 -0.82268625 1.025725 1.7619505 0.99086636 0.30752698 1.0106997 -1.4179071 3.1507306 2.8227162 -1.621061 0.03605695 2.0979729 -2.2365434 -1.4388084 0.26391387 0.7000212 0.3390585 -1.3634316 0.74865484 0.667466 0.2353766 1.5876746 0.7275908 1.4307097 -1.0622069 1.4403908 1.8057692 0.63398296 -1.175091 0.86436373 0.09684344 -1.4416289 -0.6204101 0.8612323 0.6002577 -1.9944211 -0.09397344 0.08651127 -0.64651364 0.9139247 0.41817856 1.8464873 1.5494413 -0.026005372 0.48195317 2.2091823 1.2061625 -1.6084298 1.1024483 2.0075521 1.54345 1.0743414 -0.89867115 -1.0518773 0.8258101 -3.2057838 -1.1473122 -0.7048319 0.806059 0.21153545 0.2208533 1.3266591 2.6306877 -0.816745 0.18783998 0.23550776 1.0205024 0.5567043 0.38375604 -0.25540963 -1.1975726 0.8607756 0.980205 -0.0189313 0.14073285 -0.3205333 -0.5683235 0.35866952 -0.34712484 -1.6896657 -0.43041253 1.5219072 2.3601887 1.1015569 1.6059692 -1.368438 0.37373865 0.28036472 -1.3556745 0.79876363 0.03194786 -0.60703653 0.23976631 -1.1794921 -0.9912682 -0.1519258 -0.5849161 1.9134588 0.2637595 1.2559022 -0.4131118 -0.591427 0.19952606 0.97833484 1.3811833 1.6755297 -1.8803966 -2.1135893 0.76688594 -1.0987142 -0.25059235 -2.519078 -0.15744206 -1.8256088 -0.19374569 1.1423366 -1.4005344 -0.66637385 -0.10150818 1.3177774 1.0302757 3.1012058 -1.2252645 2.870788 -1.6682537 -0.79420274 -3.0920131 0.33383062 2.4233136 1.3128936 0.11167726	2-aminoisobutyric acid is a rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. It derives from a propionic acid and an isobutyric acid.
53860028	1.1861793 3.7773056 -0.99047726 -3.2320762 -3.5499177 -4.230978 -0.6076938 0.1821835 -2.401051 0.026037693 2.2523432 -3.585902 -0.53879887 -0.5989121 -1.3608966 0.21219379 1.5035952 0.14726865 -3.456724 3.8071797 -5.2419004 -2.8454034 -2.3979075 -3.7505934 -3.9865375 1.1558969 2.077654 3.1488621 -1.3481551 -1.4050094 1.8380028 -0.21826692 1.0863919 4.847347 3.839128 1.9920673 -1.0181723 0.3060637 0.15565178 3.771609 -2.1046915 1.099207 -0.20553471 -0.06964596 -2.236642 -0.3075506 0.91523165 0.535728 -1.644941 3.3120663 3.3665836 0.9441604 -0.44491124 1.9790958 2.5676398 1.9009475 2.7499719 3.117139 -1.5267619 -1.108089 0.5956161 -2.8803542 2.843851 4.0449877 -3.1289597 1.5857135 2.7924354 3.3346171 0.2618807 -0.6696317 -0.1227783 5.2416883 -3.8400483 -2.849867 -0.27396414 -2.3714495 -3.5607247 2.2921216 2.1023316 4.024323 -4.464835 -3.0826404 -1.2782215 5.0064106 3.907281 -4.2290273 0.276499 0.7288979 6.6841025 -1.4186177 -0.022326894 -1.3562244 -2.2390952 4.0600495 -1.8446832 3.9110076 -1.1570538 -0.556682 -3.0409777 0.29627237 2.13852 -3.0382595 -4.1606746 -2.6534073 3.2577145 -1.9433392 -4.9133472 -0.5993586 -2.564997 4.1367507 -2.2098775 -3.1657987 -1.4064215 1.487284 2.7492683 -3.756555 -0.03000985 3.152016 2.5862734 3.7052143 -0.32687616 0.7465645 -3.9816496 -1.5499544 4.1565466 -4.6062646 8.015807 4.53653 -1.116626 2.408361 4.48569 1.8561882 -6.5363975 4.3374457 6.229723 -0.40685487 1.0937254 0.32904536 6.811665 1.8869404 -0.94733876 -2.4426188 0.91399217 4.9813485 3.671543 -4.9950256 -2.1345177 4.161583 -2.2488272 0.25670323 -1.2562606 0.472075 -3.7797086 1.129807 0.84138376 -1.97808 4.5824127 1.3583859 3.714252 -3.3282237 -4.9187994 0.11292409 -4.1307564 -2.8347414 -1.1661764 -4.477558 7.5002885 2.5201838 -1.8427974 -0.88972944 -3.2921066 2.6153243 2.1534772 -0.1635982 -1.1151583 -1.6371893 3.2894433 7.1517453 -4.4729586 -3.4328246 1.933838 -0.34075195 -4.003882 3.0199661 4.0940714 -0.05910659 -0.30178973 0.41162667 1.4654306 2.9259584 5.2238812 3.751835 3.4844666 -4.036065 -1.6040868 0.47089064 3.0899725 0.8827766 0.6235642 -0.463425 0.35891291 -0.51205873 2.0165033 3.7835777 -0.1383208 0.97248006 3.0806005 2.247503 0.6289412 3.9878905 3.3183706 -0.5963043 0.15048935 0.53936493 4.134863 3.04414 -2.938854 -2.9670193 0.49196061 1.1313076 2.3693557 -0.44212222 -2.4656317 -0.12611473 -3.419098 -1.6960456 -1.6441324 0.93954295 -3.9456925 3.0648813 -1.709204 0.4213715 -2.3005497 -0.76432186 2.5905013 2.0462124 0.9468 1.3360507 -0.8634121 -0.76950866 0.40534922 -1.6011093 -2.0986922 0.37159812 -0.28938347 -2.4248686 0.26016054 0.372377 -3.0299704 0.61775666 5.2983394 1.6314305 0.0016352236 2.7817712 -1.8444706 1.7590624 4.2013903 -3.3869362 1.3415718 -0.19340402 -2.4332762 -1.8554108 -2.3824549 1.1552073 -2.7784314 -0.36241725 1.2989485 0.7101936 5.161409 -1.3278822 -0.72954583 0.1656509 -0.5281309 2.0485945 4.6728916 -1.9464437 -1.7696155 -1.6263716 -2.889509 -1.9385486 -4.3468533 -0.4626655 -0.389827 1.8058772 3.0255804 -3.0639093 -2.0019312 0.065628454 3.2193165 -0.67218477 4.7348337 -3.0575902 4.834254 -2.7018027 -2.3813052 -5.6106496 -0.6143486 -2.260745 2.346277 1.9078513	Pro-Thr is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-threonine. It derives from a L-threonine and a L-proline.
9543003	4.6771502 22.752718 3.2525847 -6.8464084 5.875146 -28.570028 -5.014444 15.899306 3.4444497 14.531741 16.612047 -14.830562 0.7156053 9.968189 8.040824 -8.832297 10.174587 -1.3969364 -35.51625 17.467148 -19.917751 -17.903414 -18.954065 -18.884972 -16.3807 5.004431 4.8252354 20.145027 -7.9054165 -16.703999 -2.3575513 0.21620971 5.306235 16.47762 18.627806 10.018694 5.9307914 18.958368 1.8456857 4.2409196 -14.110935 4.4930024 -3.7048867 -8.400183 -19.749462 -0.16970995 10.487437 -1.4102732 -3.6783447 9.39644 23.134794 -0.40725863 11.727793 12.448522 16.501213 -4.263797 0.9054124 -2.3300433 -9.359956 -13.152471 4.784693 -10.812944 11.353346 16.640575 -7.848632 1.4959457 4.875613 1.9657149 5.2605066 4.3587465 2.164314 11.156591 -23.092993 8.919747 -1.8227551 1.1879253 -21.31259 10.567853 7.135989 9.612117 -6.6721697 -11.361549 -0.92369133 9.485187 1.2691324 -4.2491612 10.579931 5.1477447 17.0728 -10.175078 -5.1654735 -5.353075 7.6607995 6.587131 -6.171212 -0.8811054 14.394074 -4.7394695 0.8033842 1.5824248 9.190888 6.80893 -13.519962 -4.014726 0.47987968 -3.0003903 0.54693 -2.579446 7.811205 21.953314 -16.988287 -6.849786 -14.532826 -4.4190474 14.779869 -4.682667 -0.9415822 3.9486077 11.774296 15.218 15.867372 -2.5979443 -25.448877 -1.8502511 14.329632 -23.07264 29.833384 16.424725 -4.1940427 19.991867 13.641645 1.8036486 -21.243843 20.20529 28.49032 2.2799664 5.088586 -3.0456386 27.969381 18.717024 -1.7220339 -4.8168664 4.5125146 18.702799 31.643261 -25.784395 -7.9094825 25.833876 -24.680803 5.4007072 19.689508 -3.2065086 -27.957186 5.019224 -6.966075 6.119537 20.537064 19.811895 24.692406 -16.04518 -15.857861 0.71249217 -22.582682 -9.940307 9.254527 -12.562139 35.66106 13.514185 -16.989582 -4.3718486 5.303572 10.022536 16.139017 -5.9583316 3.2334132 -7.765254 26.555763 9.316718 -3.9337697 -3.1977417 6.0945287 -4.4705124 -10.185034 -1.9506762 16.611582 2.4374714 -6.6524096 -4.113009 0.5319713 -3.0592792 20.135042 9.377772 5.3499207 -6.7613034 -7.027441 7.644665 7.2014565 -4.0498533 -2.637526 -2.9041986 -8.785887 -13.557214 12.888988 17.742283 1.7469903 2.9453993 4.3876333 -4.807306 15.302781 14.905195 5.28495 8.485183 1.2230077 4.2367787 5.745743 12.256178 -8.027296 8.329455 13.640372 -2.1379354 -2.207154 -9.90254 -11.778925 8.099432 -18.706604 -8.670031 -3.185946 3.5373604 1.9647707 -3.5888343 1.1462046 16.730976 -6.770051 -5.7053347 -2.7581177 1.5515643 14.583442 -4.5446463 -4.956962 -6.7185955 6.5647044 -0.6855438 -3.744918 -4.892393 10.598238 -4.681661 1.4900702 -9.080152 -6.750698 -0.443869 15.7020445 11.289775 6.121156 -0.5683935 -4.654472 8.29552 6.735065 -21.795364 -4.5844088 -5.4787254 -4.746472 -12.255229 -7.3500094 -1.9439694 2.2358325 -4.3979173 9.377815 4.339843 8.37635 -5.7387986 0.2557204 6.3991194 15.438835 1.9957846 25.066233 3.5510602 -3.0426126 -10.258753 -1.9742737 2.214067 -2.0835161 -7.982783 -9.188426 2.7572947 12.000808 -12.038637 2.8408344 -6.6388807 10.604489 -6.003625 16.45215 -5.058854 16.537155 -6.6471467 2.8415692 -18.700006 -1.7805783 8.768802 8.958519 9.367183	(E)-2-benzylidenesuccinyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-benzylidenesuccinic acid. It is a conjugate acid of an (E)-2-benzylidenesuccinyl-CoA(5-).
16061132	4.507699 9.211544 0.6327252 -5.8895187 -2.830042 -6.3994827 -7.0777307 1.460524 -10.40448 7.063907 12.460424 -6.6813793 5.060512 3.173131 2.3476818 -3.9380128 6.249184 5.0636344 -12.933069 4.00562 -1.0600464 -2.680985 0.30777124 -8.779865 -6.0579543 4.3304086 3.9894538 11.703588 -5.370297 -6.32409 -0.31536466 -5.1507525 -4.4436183 4.804089 14.107864 7.9243965 0.4375345 7.3486886 0.22663999 4.9373646 2.1500921 -7.5673294 -1.6929606 -0.53342706 -8.080562 3.670182 -0.38834533 1.5625403 -3.2036698 3.4534504 7.963489 6.3286953 6.2783756 6.2956553 0.91079986 -4.5133476 -2.3523786 1.7687297 1.1476586 -5.1439586 1.062047 -9.347815 -0.6633073 11.372709 1.9657525 1.0057808 3.1687586 0.1982815 4.4133983 -10.079947 5.7335587 -1.1308941 -5.0390205 0.52933264 -1.3852152 3.2168317 -4.5167704 8.221614 4.401956 3.6891747 -3.8500562 1.1489183 2.6834598 11.428266 2.206515 -2.2929802 -3.3852766 -1.3089184 10.177322 -7.240949 2.6237817 2.3067222 7.6457977 -2.4702733 -1.8832617 0.75756574 -1.6446213 0.82180387 -0.5848953 2.877103 4.180207 -0.098749556 -6.060565 -2.458793 -6.072531 5.862531 -2.567089 2.3711374 4.000304 5.983896 -4.83181 -0.49651116 -11.3546295 -5.698345 -1.5330471 1.646752 -8.22224 8.91018 5.9168406 9.672034 12.88926 0.035624593 4.219641 1.8040007 9.418444 -17.223413 9.107018 12.493676 -5.89169 8.866906 9.517003 -6.141303 -4.561703 2.246974 8.236109 -5.8193727 2.6395342 -0.3507204 11.689077 4.1655254 -2.1483693 0.3413775 3.1508741 4.8286357 8.317516 -14.948574 -4.181819 8.436279 -6.7024174 -1.4243727 -2.0592144 -2.902911 -10.656885 3.0186658 -0.71949583 -0.20361967 -0.8320377 8.559535 13.503656 -3.1529026 -10.572473 6.881027 0.21116781 -4.709594 9.111815 0.9598261 3.415763 10.099171 -2.897782 4.7417736 -1.3670409 8.299861 -0.55933607 3.5748913 -1.7180904 3.5656724 11.891446 3.3296175 -6.03643 -4.8985276 1.3068419 1.985697 -6.911468 -0.41526198 7.3400326 2.7020323 -5.276618 -2.3955796 4.030759 6.673768 2.9554472 10.345259 1.8357881 -2.981148 4.299247 6.367038 7.9374647 3.2408524 6.3644733 2.2879848 1.6137584 2.4669359 1.5419621 -0.6403655 3.2057307 -4.490597 1.3521135 -6.025996 4.4434276 -2.7539585 -1.9941646 3.589787 7.666675 -8.473409 5.2798276 -4.1425467 1.7916404 -8.039463 5.4340215 -4.323274 -3.6307874 9.433206 -5.710144 4.1050887 -14.987663 5.337777 -8.443775 -0.40132052 -4.010074 5.862865 5.053598 1.9002272 0.44482818 -4.8607044 3.756473 -1.2390127 7.857161 -3.6721463 -8.318261 -8.277279 -3.8940797 -1.157848 1.8797832 -3.2605324 0.18163939 5.1690736 -3.618092 0.11732082 -4.9279265 10.967118 8.815051 2.1931844 -1.0314143 2.1157997 3.6345508 -6.4691405 10.031499 -1.0782307 -9.067716 -5.4919415 5.4516306 -5.11683 -4.251483 -4.021594 1.7210875 3.3756196 9.155249 -3.4232848 8.450071 -2.25058 -4.108961 -2.0430377 -0.41811696 1.8299829 -1.5028797 12.096546 -0.5836056 3.1127589 7.178021 -4.82799 -8.0154085 7.5810485 -3.0408597 3.7212348 7.278423 7.35335 1.0656037 -3.7636971 7.3813133 7.2764497 5.1215453 1.3573694 4.7575006 -1.8399854 2.5965474 -0.8998592 1.3022509 1.5283536 1.5221496 1.6724409	18-HEPE is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,14Z,16E-icosapentaenoic acid with the hydroxy group located at position 18. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 18-HEPE(1-).
45052211	-0.116832584 6.3206253 3.225681 -1.9099355 -1.4738667 -13.845477 0.2073205 -0.41266116 9.089745 3.7126667 0.69884545 -4.600083 -6.85929 7.053974 2.881511 -0.9604214 5.8892465 -5.401901 -18.827303 8.161832 -3.188604 -12.192006 -9.332842 -2.5347538 -8.290161 2.2878318 0.73860776 5.3895593 1.7213618 -4.4247675 2.6538062 -1.5352778 2.9967225 6.8301153 13.434789 -0.8600841 -3.3987932 7.802389 -0.1973146 -1.0760554 -9.913443 2.8037376 0.75832057 0.03225097 -2.2083318 0.39931682 -0.48357233 4.80792 -2.1407995 13.653387 4.539586 -3.9587393 5.882773 -0.3343584 9.109008 3.143074 -4.1629457 8.284767 -2.915274 -1.3449209 4.206771 -6.3755918 0.1856271 7.7868896 -3.8767312 -2.011242 2.7651393 4.0807667 -0.85757977 -6.9962173 -1.4066154 3.1156838 -6.3697524 3.311883 2.2440727 -3.5268288 -10.044171 10.316298 -0.61460125 2.134224 -5.3517623 -5.3695793 -2.437028 2.648362 1.8962684 -2.508039 7.5046754 1.099499 7.294555 -3.503108 0.93396074 -1.2095524 -1.6240041 0.45772305 -1.4276513 -1.6692653 5.248806 3.055607 -0.9863348 -2.5014086 6.622838 -1.4131299 -10.483503 -0.33356196 8.791523 4.334578 -0.04755883 0.6226817 0.5655113 4.302479 -5.3403854 4.856883 5.4227247 -2.370108 13.613227 -7.016789 -3.607658 2.4920936 7.7160616 6.377668 6.3375444 2.7527463 -10.550074 -2.3323758 4.069176 -14.760467 9.503449 6.581726 -9.020748 6.3079734 -1.7066513 3.0884123 -8.987125 9.281687 17.288633 4.2845564 5.6581516 -1.9912834 11.665286 9.457081 -5.0245185 1.4175205 3.2317107 1.8365898 13.440718 -5.750663 -7.5161486 10.643383 -8.630516 1.5847474 5.7628255 3.433828 -7.4629807 2.5902042 -0.0977766 5.920061 13.55512 7.2531066 13.011043 -3.7673678 -11.926765 -0.048479117 -5.830692 -1.3116306 2.013173 -1.4610155 22.313868 4.6056614 -7.5168023 -0.9600744 5.9275174 8.3496 5.557256 -3.001563 -3.2201786 1.0816114 8.1227665 7.2460513 -2.888793 0.3475613 -9.359571 0.515131 -9.362863 0.6055516 1.9748803 -2.0714417 3.6983173 -5.7291374 1.8944229 -1.590764 5.6401258 4.191846 0.79084045 3.9720206 1.4863409 5.9437094 3.0290186 0.44001228 1.6180843 1.6193434 1.9109267 0.5959129 4.2977047 10.115479 5.417911 -0.73073995 -0.51923263 0.4057534 1.0809157 6.658349 2.3745365 -1.8285666 -6.6058254 -4.8849125 -3.129698 4.9379106 -0.59395355 1.38208 3.9328444 -3.8128216 -0.9640139 -3.9426465 -0.523048 7.1652613 -2.199367 -8.252557 -7.2786765 2.4799035 4.307957 1.9795787 1.2734361 0.7482737 2.5955265 3.3576016 -2.797801 -0.091998056 7.231354 0.749047 -10.173109 -5.2039795 -3.1460938 -2.7630143 -3.2142208 0.5460655 6.4446383 0.98267835 -0.6289664 -4.109274 -2.1222208 -2.6166995 3.0900474 1.7676214 -4.9818616 5.3052487 5.1794972 6.093465 -0.24010098 -10.247945 -4.3294177 3.7416852 -7.3449817 -4.159581 1.7334071 0.78890795 1.3116418 -4.0999036 5.4529576 1.7418958 6.0298495 -1.7350882 1.4527322 0.24805357 -1.1056864 1.4936078 12.030701 10.6535 0.06513846 -2.9876747 3.053572 4.072164 -0.104693085 -4.391453 0.008343622 0.59217596 6.033633 -7.565424 -6.6246614 -3.7059581 9.130988 4.2536106 2.5705776 -5.323693 15.522774 -0.0498771 1.405767 -12.112336 -0.57821065 -3.390895 7.7655587 3.990732	Leucrose is a glycosylfructose consisting of an alpha-D-glucopyranosyl residue joined to D-fructopyranose via a (1->5)-linkage. An isomer of sucrose. It has a role as a sweetening agent.
44191464	4.858947 6.7151213 1.5400943 -2.464358 -2.7506018 -9.493906 -3.7296546 -0.31285408 6.3411665 8.133403 6.1530023 -8.402066 -5.5753565 12.007577 4.819088 -0.9293234 13.019866 -4.3137093 -15.634705 8.761069 -5.138942 -14.984616 -12.583178 -2.151394 -11.0495615 3.520366 0.5254774 14.050083 -0.90202975 -8.01563 2.6658292 0.4321965 -0.0048830276 8.91563 16.165926 0.11144321 -2.22505 9.564552 -3.1815042 0.5496577 -11.257733 3.8677406 13.245826 -1.1568882 -3.9494393 -0.7923572 1.8772774 1.0408754 -4.2980957 11.809566 8.746139 -6.329095 6.8267393 0.22792438 6.975251 8.298404 -1.6263467 10.720765 -1.6675879 -1.266874 8.6289015 -10.492483 -2.91292 13.217286 -5.4989514 -3.2552223 2.8846366 3.5118039 1.3216063 -5.571889 -3.3615472 2.7091403 -9.0373 0.3655872 4.105662 -5.4538856 -4.7636614 14.85145 1.9993502 5.515276 -6.7877526 -5.6989045 -2.6852741 7.6018815 4.7465496 -5.652427 5.893698 -2.631035 13.904518 -4.639424 3.0782468 -1.1742404 -3.5272486 3.216044 -1.5064064 2.4240413 2.9536378 2.6398582 -6.196163 -2.6985974 5.1486216 -8.414411 -11.233412 0.22642623 6.893229 7.0639744 -5.232106 -7.052551 -1.9613767 9.672983 -9.321663 7.505234 4.1719747 -1.2364471 12.4056425 -7.807865 -2.0479233 -0.85808504 8.332935 11.270767 6.5723352 4.8676553 -8.612027 -3.2812955 9.383493 -17.524635 13.806248 5.564147 -7.1470284 10.419225 1.0292796 2.4084437 -13.117544 7.6758633 16.918379 6.368466 5.486796 1.5341156 15.713442 11.505409 -8.50564 1.4287298 3.288454 5.360345 10.224033 -10.459615 -10.286583 11.9642935 -8.317938 1.9759026 -0.12291518 0.45121703 -8.459486 3.4311066 4.04639 2.7891376 11.832873 8.844195 14.913963 -4.8679566 -12.145361 1.5729225 -8.387487 -3.1445804 -6.207401 -1.1779244 19.758953 5.1406813 -7.984616 -2.3994415 5.197845 8.857854 3.930049 -1.9231678 -3.474036 -1.5930035 4.354085 10.1833105 -4.3435087 0.5412144 -7.596857 3.8499637 -11.31651 -0.12468225 6.0626135 -0.4845463 -2.977141 -1.6298048 1.6372738 0.86448073 10.545792 7.466084 4.6334715 -2.7417154 2.3298135 4.1848116 7.0652957 -0.5799119 3.220263 3.5721624 1.3399326 1.1527916 7.483285 13.873758 4.652661 2.1922545 3.2239513 -0.21737635 1.5424935 9.366139 1.2702196 -2.4108891 -8.535601 -9.331197 1.7329824 4.001164 -2.0974662 -3.2874017 3.8536627 0.5744047 4.5359178 -3.9697661 -5.3924427 2.7859068 -1.846017 -11.601731 -6.3946757 2.6124692 3.4956856 7.270949 -1.8031719 0.65946907 4.685876 -3.18776 1.0991098 4.377036 8.352274 0.46361458 -7.930374 -11.453084 -5.0878844 -1.6669437 -6.0242963 0.7731984 -1.5085129 -1.2625533 0.18841857 2.8051808 -4.5854607 -4.701942 3.7583766 3.5125666 -2.947701 3.154568 3.3086085 10.586502 4.85768 -10.868091 -1.0112567 -1.0673662 -9.903628 -2.2294288 -3.5106382 -0.68595284 -2.368538 -7.1984673 5.9486113 0.30222183 8.151619 -3.370941 0.14321098 1.022891 -2.1299846 10.235066 12.023496 5.7698364 -3.7452378 -1.6407523 0.109450296 -2.159267 -8.89546 -4.426018 -0.6477593 -1.0447863 4.919043 -8.900571 -11.363225 -1.7703382 13.273252 5.208258 7.0724745 -3.3898528 17.825233 3.438754 -0.5747676 -16.347494 0.22575738 -4.7949495 6.337858 8.315268	16-alpha-D-mannopyranosyloxyisopimar-7-en-19-oic acid is a diterpene glycoside that is isopimar-7-en-19-oic acid attached to a alpha-D-mannopyranosyloxy residue at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid, a monosaccharide derivative, a monocarboxylic acid and a diterpene glycoside. It derives from an alpha-D-mannose. It derives from a hydride of an isopimarane.
45266580	7.9099383 19.034943 5.21893 -12.9060335 5.386389 -25.785238 -3.7608054 18.014393 3.4702744 13.934281 16.460287 -20.521688 -2.0736878 9.043665 4.234742 -13.252254 2.661282 -2.7352815 -32.45911 12.019817 -26.232733 -19.730434 -21.062078 -20.295889 -19.120735 8.831144 5.2554955 22.711718 -10.9786 -17.681152 -0.84967804 -4.2956133 -0.2474666 18.608112 23.040606 10.583301 1.7370434 19.907438 -3.660975 7.932926 -12.626036 -3.7938147 -4.515397 -10.259651 -22.977217 0.4941792 8.051529 1.5376153 -3.2780538 11.203898 23.838282 -1.4895167 14.448815 12.353548 20.059664 -7.547169 5.2595296 -2.806261 -9.20603 -13.55582 3.847414 -17.473608 12.487435 18.88361 -2.9183493 1.3742723 10.287595 2.1096184 5.708531 0.81948936 -0.09798981 9.931072 -23.911957 7.615952 -4.4544206 1.6357334 -20.278358 10.5289955 7.3580365 8.9568615 -11.683263 -8.958675 -2.3080683 9.930968 4.0015745 -4.870992 15.54154 9.455025 22.640066 -9.286489 -5.28939 0.33469564 6.7545547 1.813599 -8.019208 3.7793226 13.440293 0.16022962 4.6734257 6.4845276 10.433437 10.656252 -11.928076 -2.5961123 -5.2716737 -1.8965539 -1.7766297 -1.041199 7.0313416 25.119389 -21.019217 -6.6363244 -16.502941 -1.963116 14.400342 -0.5702021 -2.0763264 1.9209 15.510935 17.623325 22.570671 -0.09503943 -26.541134 1.4830472 10.080164 -27.62322 32.206364 21.655193 -2.9831538 19.661892 19.9676 -2.8483706 -20.627132 19.218489 24.403667 0.14780454 7.0555735 1.9221278 33.215908 12.691194 -4.3707933 -6.222539 3.3063283 19.211975 28.566044 -29.37258 -5.37228 27.435858 -24.608105 3.0651116 13.215005 -0.4228424 -27.629684 5.326184 -4.207602 2.0084074 18.593521 23.609661 25.612162 -10.131501 -15.808561 3.9626167 -21.225117 -15.840592 8.871298 -12.464449 28.471457 14.234013 -20.182936 -0.41029006 6.779008 17.29779 8.423319 -5.7060966 -0.83551127 -11.175478 27.228987 14.089088 -6.048738 -15.144467 4.5813513 0.01659276 -7.8432484 -1.3809253 14.903202 3.2009597 -4.0195904 0.0398383 5.483231 5.748305 15.743845 19.11798 -0.23398834 -6.0937552 -7.6610274 2.9535377 2.5432346 -0.72299576 -1.413651 -0.7557405 -10.780155 -9.807987 12.960632 21.02749 2.4442043 1.2994329 4.3252797 -2.9778688 15.321757 13.942011 2.0006194 0.7261897 -2.455815 0.9383649 -2.9279902 10.881927 -5.6200976 8.07977 16.09362 -0.7159028 -4.020527 -7.8663273 -11.409081 7.9051065 -23.921543 -10.045177 -5.9623632 1.7507108 -2.3714044 2.0934248 -0.49357373 13.865005 -8.73096 -9.765632 6.22408 0.8600197 21.89684 -5.44339 -1.7230538 -4.912267 4.9431405 1.9394253 0.7793337 -8.543668 15.017792 0.33472297 2.0137124 -7.4350624 -5.890249 -0.8203066 16.007961 7.5772157 6.764873 2.0596852 -3.4083283 6.800972 6.836134 -19.437494 -5.8949304 -2.645384 0.16526264 -8.83381 -3.6527455 -2.657973 10.598718 -0.78741 6.909357 3.5885158 12.252836 -7.6717877 -0.72043025 2.6786852 14.104433 0.13011299 26.238651 5.9321623 1.1480443 -11.363714 1.7938671 1.4307775 -2.034454 -5.8877926 -10.304391 1.7330266 17.861654 -7.796758 -3.1125262 -8.073369 10.4210615 -3.1375725 20.98685 3.660268 17.546225 -10.15256 1.7789702 -23.162853 -2.9555736 9.793632 6.38031 9.696717	4,8,12-trimethyltridecanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of 4,8,12-trimethyltridecanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 4,8,12-trimethyltridecanoyl-CoA.
31284	1.3897245 2.2536223 1.0493627 -4.653717 0.7934058 -3.179644 -2.1825492 2.8507001 -3.8285668 2.1267583 4.063219 -5.8213496 1.2497227 -1.6070762 -1.4731283 -3.040953 -0.072840616 3.38019 -6.066999 0.033994704 -2.8937867 -1.9795334 1.2073362 -8.280354 -1.5770313 3.899161 -0.13645288 5.420235 -3.8739007 -3.6466928 0.8396014 -3.497932 -0.61081403 4.626857 3.9621801 3.915296 -4.1136837 9.508279 -0.5892654 5.252911 -1.4645063 -4.977416 -0.36330572 -1.9746763 -6.1191874 -1.2471125 -1.8628407 1.867862 0.15693735 4.756235 4.771054 1.9516419 3.701098 4.296022 2.74762 -4.142257 1.5390687 -2.1655374 -0.11944716 -2.1875901 -1.8663802 -7.2548294 0.19872513 8.823815 3.9028573 -0.043643236 -0.7086607 -0.6649891 2.8897765 -0.7699992 -0.6131351 -1.0515867 -3.2684608 4.0979085 -1.2830929 -0.4254324 -1.4345708 4.4462676 0.6922709 1.5098755 -4.6594048 -1.8521304 -0.3587955 4.9834285 2.136966 -0.24017736 1.4529332 1.4119579 8.004909 -3.9448078 1.5614294 5.218132 4.017216 0.09409611 0.9829123 -0.3195965 1.6660185 -0.12019189 4.466209 4.175057 3.259607 2.0678964 -3.458904 -0.7911674 -6.129129 4.328368 1.6475312 -0.8310158 2.0671065 6.693693 -3.0231233 3.490427 -5.8044686 -0.98602057 0.6566341 -0.07936209 -0.20066516 2.5343533 3.7185662 5.216473 7.802071 2.3340368 -4.2541656 -0.7061397 2.7664065 -10.016058 4.8445415 5.910577 1.7144301 4.4857497 7.848749 -4.725306 -3.2292967 3.861557 4.3901777 -1.1060272 3.218229 2.984831 9.048062 0.6167253 -5.1587224 0.9212377 -1.1223909 2.4610615 7.5345373 -10.067313 -3.8766127 6.9747524 -5.3144307 1.804656 1.994693 0.22113644 -4.891415 2.4999115 -3.7054465 2.6349833 4.0757856 6.9346695 10.261588 -1.0480101 -7.7185593 1.2436224 -3.9623368 -5.0618796 5.2386894 0.3718189 4.71419 7.316288 -4.284934 5.064345 3.6652653 6.4610186 -1.3642343 1.605429 -1.4196427 -0.6598182 9.149288 4.09997 -8.282265 -8.828925 1.5806892 0.8821559 -2.918325 1.3158495 5.101918 2.469287 -2.722665 1.1663842 3.4869583 6.222439 1.1685518 8.061542 -1.3624494 -0.7686242 -0.5401892 0.26239383 1.6707633 4.607091 3.6416452 1.368097 -4.8649626 -0.33122414 2.4561095 3.111502 0.7567469 -4.8521986 0.98540336 1.3167944 0.11317602 1.6178528 -3.4791207 -0.67270017 3.5923462 -6.67513 0.729013 -0.71256095 -5.3712273 -1.1575267 5.7570615 -1.9564683 -1.906532 3.9225864 -3.810482 3.619495 -12.166428 1.7706482 -2.5496283 0.65458554 -4.8498864 4.1590834 0.80632496 1.754504 -4.3832183 -3.9249916 0.64883125 1.5178351 7.3220897 0.1302974 -2.9958818 0.92093486 -0.67759705 -1.4563069 2.4013789 -1.4406871 1.1529273 1.563739 2.5474415 -1.5943295 -3.0033894 4.4127593 3.6503723 -1.2697859 -1.2981913 0.17758968 1.4730957 -1.5263081 3.565992 -4.6497793 -4.4702926 -3.3440027 0.88941157 -4.2148366 -0.80067503 -2.7007005 4.0628824 -0.12010579 -0.33242953 -4.6378927 4.9320173 -1.8742208 -3.647595 -3.441015 2.0885377 2.4869034 0.22385256 6.3903055 -2.7576702 -2.757965 5.177369 -2.8979623 -5.194806 -0.6844868 -2.9989629 -1.2678633 5.8578362 2.843538 2.3287592 -1.1477752 4.3494554 3.0154142 6.5016046 1.9764394 4.8223977 -0.4068362 2.3173304 -5.40926 3.7816613 -0.70577264 2.7908351 4.764903	Methyl tetradecanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with methanol. It has a role as a plant metabolite, a flavouring agent and a fragrance. It derives from a tetradecanoic acid.
62999	2.6317077 6.6377544 -5.341817 -2.109463 -1.2445948 -4.3982515 -9.147408 3.4109795 -0.31130546 0.60378104 4.288137 -8.037805 -3.8390088 11.353361 -0.56447935 1.5766189 9.371502 1.4447778 -8.816077 7.67356 -7.1431923 -1.4246811 -4.4237323 -7.2838397 -1.7188978 -0.84074944 0.25369322 8.349264 -2.9620695 -2.6149032 0.6355312 1.7601175 4.3281817 5.661345 2.1176805 1.4134731 3.7587357 3.1974754 -1.7634847 -1.8369015 -3.8422062 2.3381886 3.0342925 -2.7262871 -0.8295941 0.21346368 5.086462 -4.777905 0.83845586 0.54047537 4.3825665 -0.77019835 1.9826889 1.9974741 -3.1046376 1.0408947 -2.0793226 -2.676225 -5.254541 -2.5671556 3.207687 -0.9795854 -0.47078317 3.8923512 -3.2769728 1.139772 -0.19711354 4.0293303 1.1827873 1.6575838 0.2951846 2.0879555 -1.7245611 -2.9361508 -0.849054 -4.20985 -0.73801243 9.094453 11.49986 7.2635794 -0.8635523 -6.6491027 0.4303128 5.5372925 2.7393317 -5.5586343 1.6887014 0.40674523 12.255132 -6.3909187 -2.3128135 -5.409872 -2.25308 0.9380818 -3.3445587 4.9116507 -2.1560802 -3.0950007 -6.3427243 2.6670465 -1.1981525 -7.343285 -8.080217 -1.6895248 5.542633 1.0509124 -0.55269396 -3.1679187 -3.2284653 5.928124 -1.91373 -0.5661578 0.39736912 0.25589553 8.702762 -7.636067 -0.51376295 2.1383924 4.8693624 7.2802114 2.7031577 -2.9540045 -7.638263 -1.3499433 7.024358 -6.172963 10.791091 6.4614053 -0.20279804 5.1708198 5.459794 0.1480034 -13.345287 6.6682825 12.876047 3.661146 3.1251342 -1.9023019 3.5581243 8.508026 -2.2970347 -1.8292756 1.6519499 5.9558144 7.094905 -4.83942 -5.392999 7.2574363 -4.399652 2.0808918 4.0970516 -2.2456722 -8.011632 0.10418192 -2.135042 -1.2541984 7.6378236 2.7078364 2.9921916 -5.523311 -4.3276763 -3.1644597 -11.1156025 -2.9761264 0.032172322 -9.302579 11.540421 2.1444342 -2.9083576 -3.9813957 -3.1041148 -3.1078947 9.719553 -3.3560646 3.8475752 -1.1988034 0.98039615 4.0511637 -2.3362234 4.4978547 6.401439 0.444589 -3.5985334 -1.3711416 7.4828653 -2.4506798 -3.206049 3.026197 -0.11384156 2.1470582 10.32249 -1.2173929 2.739719 -2.9774568 -6.030239 -0.47505063 0.6714701 -2.5510805 -2.0029087 0.93594575 4.435944 -4.384908 0.43457472 1.9490384 0.38125613 5.868445 2.7143934 -4.1164145 3.514655 5.728111 0.5233096 5.091997 0.7068692 4.0930986 8.605218 1.2004659 -0.032022685 -2.5903373 -6.124279 -1.7029979 5.2747893 -8.065739 -7.973503 -5.7514772 -5.7446694 -3.5991342 2.4465487 -3.7521396 1.3883994 -2.4929874 -0.95548236 5.518662 3.0144894 -1.7330972 -1.6118002 2.4471283 -0.5011557 4.175358 2.0027382 -1.2733612 1.4692271 -10.465993 -9.039051 3.5981562 -3.168725 -3.265907 5.5893016 4.946242 -6.2498918 0.42538366 7.2118144 6.6857862 7.2388177 -0.50734633 -7.90014 2.6454186 6.1756883 -8.847092 3.4259803 -7.321679 -4.385436 -2.0391078 -6.1106377 5.1928062 -10.431578 -2.7946804 -1.8861189 -1.8907253 1.7296647 3.5753353 3.0769916 -0.6006653 0.11089593 7.7919903 12.062818 -5.4205813 -0.51510894 -1.3001003 -5.898035 -3.5774343 -9.170523 -4.6597786 -4.873413 3.8670578 2.3385096 -6.7602196 -1.0427053 -2.2232418 2.9711907 -0.5925961 1.1454631 -3.8960552 12.273708 -4.5029864 1.2641611 -8.568199 1.4415833 -0.6089212 0.30354655 4.7567773	Ciprofloxacin hydrochloride (anhydrous) is the anhydrous form of the monohydrochloride salt of ciprofloxacin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin.
20434161	-1.3689138 2.5800626 -1.366852 -0.78010976 1.7903575 -6.1929445 -4.470853 2.0147867 -1.2640846 1.9927263 4.0808773 -3.7070541 -0.6181241 3.6410666 3.5300484 -3.130633 -0.19565621 -0.3660108 -7.3327007 3.3975303 -3.933345 -1.472399 -0.33224928 -3.3582091 0.11796584 -1.1365759 -1.1228163 3.3840284 -3.1007967 -1.8275874 -1.8394469 -1.236737 0.81676245 2.7484865 0.0861121 2.7873516 -0.1960514 2.3979647 -0.27738345 -1.3022234 -1.3839663 1.4076827 1.6015767 0.11903039 -2.4016035 -1.3198583 4.732387 -2.993712 -1.7154934 2.5807748 3.6365738 0.65798557 3.1661105 2.2874699 -2.4296346 0.5692187 -3.043364 -2.2919536 -3.6308851 -1.4807967 0.5534941 0.06606814 -0.9983817 -0.34032944 -2.575162 1.2158397 0.13033964 0.76271653 -0.5254985 1.8782265 1.320177 -0.025818497 -0.82354975 0.13053264 -2.0475059 -1.68776 -4.0359387 4.8926644 4.4725404 5.388129 1.8159153 -2.8636007 -0.410447 0.46634594 -1.4963943 -1.1287646 -1.2217464 0.25641128 4.21214 -0.10886195 -0.87050694 -3.0449212 -1.8613603 1.2336369 0.21243106 0.9491348 3.1202588 -1.8048156 -3.2911892 0.8547473 -2.9273462 -0.9237517 -3.6522224 0.14189765 1.3300093 0.51907307 0.39975697 -4.2269607 2.192434 -0.23061046 -5.0104747 -1.5187905 -1.271836 -1.7095908 4.6791663 -0.27079505 2.5189588 0.69768876 -0.26367933 4.720241 2.898603 -1.2007418 -4.345354 -2.8511631 4.35788 -3.2839859 3.871765 1.3702507 0.22480859 0.78945094 2.8798747 -0.55953854 -2.2139728 2.0329654 2.3848684 1.5489594 1.3516539 -3.3346791 0.26518938 2.6876547 -1.9141723 -0.32495606 -0.5090234 0.7402923 7.3321877 -1.4991367 -1.1452037 2.2445068 -1.9429502 0.17432375 5.9700446 -3.472375 -3.5014722 -1.4449217 -0.70766103 1.6647705 2.1081095 -0.99032784 0.7142186 -2.5957336 -0.6060078 -0.57016957 -3.2617621 0.7491965 3.2951226 -2.4428146 5.293524 1.5513953 -2.2854176 -2.104079 1.8240794 -0.2042749 4.2558093 -0.8728657 2.0599391 -0.7478012 3.9243848 1.8578444 -1.8275036 -0.9617888 2.8695548 2.4743602 -2.833939 -1.4970044 2.34603 1.4794419 -2.56552 1.3484931 0.6374913 0.9400778 4.4251122 0.54629827 0.92177993 0.39524677 -3.8300571 -2.0342884 2.3026023 -0.23595798 -0.94942486 -1.4811394 -1.2665911 -6.9844875 3.0691628 2.93386 1.6036716 1.4798317 0.040495113 -0.8828605 3.8868074 3.5486932 -2.7637143 3.3573773 -0.78715265 1.9115777 2.380235 0.4946925 -0.7557758 0.920175 -1.6339548 -2.0790634 -0.044139817 -4.915354 -4.2153296 -0.25763088 -3.202487 -2.0656908 3.3833816 -0.32785144 1.3993566 -1.022232 0.95064694 7.0109015 0.96427363 0.30241585 -0.9467296 0.082200736 0.69217896 -0.124491155 -0.47305247 -1.1122952 0.8165755 -2.8663394 -1.0749215 0.15598598 -0.83155006 -0.8372563 3.8040774 -1.6365831 -1.7366874 1.2250718 -0.2951147 3.5269372 2.8092546 -0.5041565 -3.3850951 0.37301856 1.0152928 -3.8742888 0.83730745 -3.131182 0.22010529 -1.8611085 -0.8892828 2.1817343 -1.7964586 -2.3969297 -1.7743261 2.8845935 -0.26546678 4.447543 1.3933642 -1.1712999 1.2755476 5.842628 6.6550674 -2.1491337 3.1165738 0.9741549 1.9764256 -1.4481835 -3.86528 -4.6028066 -3.4481764 4.2778316 4.5358996 -3.4143915 4.7166514 -0.89004904 3.4928305 -0.6159442 3.922627 -0.39956495 4.098817 -1.5662953 1.0953648 -2.1631029 -0.3436094 0.2994041 1.5186721 1.9136379	2-aminophenyl sulfate is a phenylsulfate oxoanion that is the conjugate base of 2-aminophenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-aminophenyl hydrogen sulfate.
83133	-0.9927007 5.747722 -0.8843069 -1.1766376 1.8542511 -7.0045824 -3.1051366 3.8757138 -2.0228057 2.3139215 4.7616696 -4.2174697 0.4937079 5.291316 3.1565273 -1.0906916 1.4155635 0.6630185 -7.9631567 4.8073106 -4.954543 -2.2998726 -1.4026979 -3.7939487 -0.9591656 -0.30173513 -1.9135323 4.8541474 -2.2261856 -2.8343468 -1.4716332 -0.11781311 2.8426166 1.986017 0.43516412 2.9598782 2.1449525 2.348086 -0.06068071 -0.4418353 -2.995331 3.1904776 0.20719153 -3.6556628 -2.7526555 -1.313332 6.5203705 -2.9609075 -1.1132765 1.1175703 5.9183507 -0.2182032 2.467348 1.8253071 0.24374008 -1.623642 -3.2143748 -3.2716992 -4.8807654 -0.89239144 -0.6965723 -0.49872494 0.8048498 2.6417396 -1.0383167 1.714314 -1.5907016 -0.59267336 0.1125744 2.0489247 -0.08736998 2.907128 -2.6849754 2.6179638 -0.7667351 -0.14169276 -4.177771 4.5594473 2.879481 4.2000732 2.409572 -2.4139967 0.42725796 -1.7073863 -2.6185083 -0.98716944 2.8850093 -1.4151008 5.4612226 -1.6822827 -1.3175764 -5.263959 0.13579598 0.3402394 0.26616234 0.54768753 2.353503 -0.93624526 -2.9010248 0.27318728 -1.3488548 -0.33086282 -3.9430187 -1.7084987 0.99290866 -0.2484396 1.0478543 -4.1409454 2.6208653 2.1202307 -3.152414 -3.7129183 -2.457503 -0.9026809 5.3074303 -2.2309427 1.9210832 -0.37635818 1.0143453 3.2283018 1.6721728 -0.26165712 -6.8548846 -0.6830695 5.7572484 -4.692579 3.7110739 5.5779815 -0.19879235 1.6392722 3.4721048 1.7486968 -5.2653503 1.1474681 5.9740467 2.4463603 0.29192165 -4.1650634 1.0546292 3.9757638 -1.0645511 0.56136644 -0.6011507 3.4590888 8.492193 -4.507363 -0.8224643 2.590334 -5.110719 2.4659529 8.732684 -3.2784371 -9.784547 0.68020314 -1.7882886 1.9905342 3.48484 1.1865816 2.1077383 -5.687796 -0.6133729 -0.58893824 -4.8825364 -1.3767037 4.088526 -2.7581878 8.169533 2.1596441 -3.186362 -3.1756842 1.1784564 -0.0048242062 4.9111643 -1.3878014 2.473724 -3.2736106 5.003099 -0.6907077 -2.9306254 0.4518294 4.417624 -0.19993617 -4.3480306 -1.0922455 3.915341 1.1260358 -3.634302 0.47072017 -2.2474992 -0.72687435 5.749153 -0.6882409 0.7404144 -2.4386108 -4.2838883 -0.75481564 3.273862 -0.16814023 -3.1721401 -1.5350083 -0.79528004 -7.3245425 3.5921297 2.3432992 1.598182 2.1204069 -0.11147058 -0.57195026 5.6053863 4.5015774 -0.7316032 4.581463 0.06727257 1.4353727 3.0892475 1.5773937 -2.4616783 3.8329785 1.722008 -2.0979784 0.19834468 -6.683258 -4.5113354 -1.73999 -4.290336 -0.9785434 3.5484915 -0.6229202 0.8412331 -2.7494106 1.7240572 7.573775 0.87197316 -0.9843976 -3.4825513 -0.917054 -0.8236475 -0.24315977 0.88798916 -1.2210479 0.2854954 -2.7572625 -1.7395895 -0.45939 0.6134688 -1.847496 0.9757277 -0.82467175 -2.5375285 1.4710897 0.7273868 3.8302066 3.3689594 -1.2593673 -3.2513957 1.0677159 1.5191625 -4.203418 0.17904237 -3.2151942 -1.6765002 -1.838197 -3.3759518 2.4347036 -3.0677037 -1.5433397 -1.08375 -0.3135613 0.058027834 2.1637108 1.8671024 -0.44069266 2.1004493 2.9551008 8.550207 -1.0223973 1.6997086 0.9852349 0.46469533 -0.23396835 -2.5080283 -7.284992 -4.8671317 4.739051 2.339296 -3.5619214 4.3881927 -1.8537631 3.0918014 -0.91921777 1.222174 -0.45318553 4.210793 -2.1114469 1.6284392 -2.3933835 -0.67067695 1.1231564 1.9388239 3.4251437	2-naphthyl dihydrogen phosphate is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 2-naphthol. It is a substrate for phosphatase. It has a role as a chromogenic compound. It derives from a 2-naphthol.
440624	2.1238856 3.771526 -2.4139352 -1.1323913 -2.6194682 -4.896686 -5.8828106 -1.8498378 1.3045907 3.9112833 7.531478 -6.318889 0.032025874 13.203127 4.0490146 1.6798598 8.505934 -0.10226761 -8.151163 6.868993 -4.416127 -4.6506243 -3.818561 -3.071915 -3.6157024 1.2859261 -1.1097089 12.716165 -0.39149505 -2.5595336 2.1379812 0.7249032 2.195562 5.326485 5.659837 0.57114375 -0.6252188 3.3753264 -2.3837345 -1.5833794 -4.607746 2.3106883 6.1175 -3.804168 2.6732323 -5.3765507 5.318417 -4.5211267 -0.5149298 4.849566 4.77501 -3.4554505 3.3285198 0.6889677 0.4747434 5.7263145 -2.417028 2.4378984 -2.244052 0.1421536 0.22192453 -2.9475336 -4.863977 5.8893533 -0.9304026 -3.169972 1.5352504 3.543964 1.2078605 -0.20439394 -1.1906513 1.7133679 -0.813889 -0.8668942 3.0894072 -5.7891145 -4.5987635 10.15817 7.0171795 6.33823 -1.187883 -3.5943496 -1.1595273 4.4355197 2.548175 -5.523875 0.5334486 -4.836557 12.500258 -5.4735837 2.0757773 -3.7090366 -2.9890437 1.2789867 -0.8349425 4.016689 -0.90753895 0.7214722 -3.8349247 -0.94380355 0.47331613 -10.157927 -8.198539 -0.45537636 6.0691667 2.9241114 -4.9254646 -8.428743 -3.0054758 5.156197 -6.097687 -0.116504714 2.7658138 -0.4810642 7.5327344 -5.099846 0.72194225 -1.1620057 3.5413554 5.988571 3.1207585 1.960815 -3.7299738 -2.4646103 9.032731 -9.488319 8.094702 4.076659 -4.337264 6.3628 2.8154712 1.4588088 -9.448135 0.5852235 9.220341 5.196641 3.6326363 2.1336794 5.1665792 7.7886887 -6.139257 -0.6456264 -0.5085087 4.1691976 2.0135965 -3.9176042 -4.7150836 2.2028255 -3.9625614 1.8029314 0.5096011 -2.5563838 -8.677973 2.0339289 0.8175828 0.23712757 5.990786 0.75364673 2.583476 -5.4170823 -5.320964 1.1166 -6.0175323 -2.9148135 -3.1619174 -3.611667 7.1426144 2.7594025 -2.6679614 -3.316462 -1.5368019 1.4227223 2.9690742 -0.42394271 -0.8718786 -2.5108464 -0.69309455 5.431759 -2.8772142 4.316356 1.1791251 3.2539918 -7.228183 -1.9527712 5.03075 -2.1881742 -2.8228962 1.6049677 0.64621645 2.7092428 4.751475 1.9537706 4.921019 -3.1917117 -1.9454577 1.2003404 5.175695 -2.1472402 0.90377694 1.4308126 4.7599735 -2.861423 4.8931007 4.4300804 3.3180473 4.1486797 0.32900065 -0.82107884 1.2974366 4.390973 -1.1597829 1.7936618 -1.8754559 -3.3566864 3.968723 1.9079581 0.47504205 -1.3194668 -1.9010284 0.35208446 5.9100723 -7.5775466 -4.556349 -0.08824885 -1.4231273 -5.7884245 1.9829116 -1.7276502 -0.10149437 -0.65615207 1.2627795 2.7051027 4.4850526 -1.8999114 -0.6593857 2.9374669 0.61098397 1.7225474 -0.047227863 -4.6721845 -3.6231136 -5.367996 -4.9768515 1.6163805 -3.9063015 -1.6709093 2.7611585 3.5315619 -1.3148443 -2.8258984 1.517341 4.0404444 1.549835 2.009667 -2.5508413 3.6484246 4.35372 -4.789707 1.6667001 -1.1941636 -4.7933693 -0.9080537 -5.015697 1.8160746 -8.706014 -4.029466 -0.86930805 -1.2497213 2.9192672 2.3042014 0.24738659 -3.1113305 -2.258874 9.312266 7.9317646 -4.011405 0.8966596 0.87344855 -1.4171917 -5.6573205 -10.578955 -6.7204 -3.2294512 3.6662934 3.1509364 -7.399153 -4.510974 -1.1620588 8.432575 2.4961543 -0.41194496 -0.9828837 9.894086 -0.6100906 -0.1614883 -6.822332 1.8585541 -3.991028 0.9415313 5.9984174	2-methoxyestrone is a 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 17-oxo steroid, an alicyclic ketone, a member of phenols and an aromatic ether. It derives from an estrone.
25158705	-2.6892629 5.868011 -1.729196 -4.593554 0.30546883 -8.803048 -4.3616962 5.020694 -3.4197664 1.3176141 3.4544194 -6.7581644 2.0872204 3.082279 2.340409 -2.2465284 2.0087435 1.8970238 -9.656411 5.8582234 -6.4271336 -4.8133163 -1.1723207 -8.455567 -0.5592654 -0.90394175 1.0470252 6.4186277 -4.4251914 -6.0100565 -1.7478536 -4.440908 2.3055553 4.2412443 1.4448056 6.4714584 2.3744836 4.4958186 0.3175513 4.8652086 -2.7558055 1.1772162 0.3356206 -3.059681 -6.1317577 -2.7877367 5.1916986 -0.7229798 -2.158152 5.9328146 8.013492 1.5444688 3.428047 4.4635487 0.34607983 -3.0482125 -1.517089 -4.2486253 -3.51761 -0.8323395 -2.090556 -2.758299 1.7598948 3.915958 -3.6553407 4.593569 0.855597 2.1087048 0.21567482 3.191783 0.38805082 4.8954096 -5.5450068 0.2583195 -3.8153267 -1.0875207 -5.9916162 3.4687028 3.8269014 9.093435 -0.9371161 -3.2199945 1.0803508 4.564962 0.33241954 -3.6219919 1.7623882 -0.7126776 6.9119825 -1.3140306 -1.869313 -2.5784626 -1.3231009 3.383885 -0.96771514 1.2818393 0.96482015 -0.8594601 -7.8913465 -1.2223989 -1.3077922 -1.4257014 -6.0384483 -4.3614225 3.0663908 -1.5661168 0.07113065 -4.57887 -0.7016002 3.5937023 -2.1464288 -6.1089125 -6.4838433 -0.51046956 4.0174065 -3.5711355 5.0578594 3.465227 1.9540184 6.8547134 2.1220708 -1.6822897 -5.8768067 -2.2278526 6.5981493 -6.185151 8.77301 7.8669786 0.6783317 1.8439983 9.722516 -0.121050164 -8.4609995 5.383191 7.5714283 1.7241915 -2.4178555 -5.12226 7.3407316 6.0613422 -2.6535664 -1.2562882 -0.86716366 6.3821034 11.176597 -9.142577 -1.0368298 2.608477 -6.572224 2.0601451 7.001641 -3.6543953 -12.4830885 1.0801139 -1.1624103 -1.0998441 6.73741 0.5712221 3.7572634 -7.4650264 -4.828307 1.0868516 -3.758877 -4.6380157 4.8259387 -6.85693 10.731839 4.3198104 -4.9124413 -3.501158 -2.6627612 0.8725522 6.888476 -0.21970713 2.4140766 -4.0682225 6.8087106 3.7556887 -6.9606347 -4.9534726 8.967528 -2.249737 -5.899027 0.31663668 6.0319815 0.46814805 -7.7747254 4.3105946 -0.22434777 2.3897913 10.134947 1.9722687 0.7333636 -3.523686 -5.7974095 -1.2762771 4.4150405 1.6816556 -0.42844936 -2.5633821 -3.7246685 -8.880502 2.315393 4.2753797 -2.7987375 0.40943927 4.048933 -0.62796193 6.664465 5.675874 0.14614889 5.4449406 2.5443766 0.26119244 6.659352 1.874171 -6.2492423 1.5697939 0.68428993 -2.0506804 0.7925793 -3.2857256 -7.346506 -0.6750998 -10.218254 1.3961604 3.6776206 -0.5774622 -2.0564857 -1.698056 0.5010791 8.119732 -1.6431606 -3.1304698 0.2711777 1.233116 0.48868394 -0.43034586 0.56154335 -0.16806109 1.1179885 -2.9324162 -3.307241 -0.8255891 0.6347601 -4.9847336 2.2485912 0.46174186 -5.7203617 2.3312926 5.769985 6.2401304 1.3584772 -0.19964364 -6.968545 0.4313955 6.433989 -6.4665885 2.4239552 -4.434355 -0.33158273 -5.3391824 -4.694853 1.156214 -4.6024427 -0.26534194 0.66391915 2.1065564 2.690461 1.1704794 1.7903148 -1.5694742 2.6531563 10.255345 9.258527 -4.4725637 2.4352098 3.5074577 -1.3327913 -2.2010288 -7.791488 -4.9533024 -3.8233895 5.6197796 5.979912 -3.178355 4.236652 0.004532583 5.3934608 -2.5838306 7.0213447 -0.43027738 5.8022566 -4.5158906 0.21369646 -6.0108376 1.7731148 -0.43314385 2.2316117 4.9691763	Pestalamide B is a member of the class of 4-pyridones that is aspernigrin A (2-benzyl-4-pyridone-5-carboxamide) in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger and several other Aspergillus species. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyridones. It derives from an aspernigrin A.
110635	-2.0412812 6.216009 -5.52536 0.14748615 -1.0778017 -9.151867 -8.5220785 1.9009706 -1.0749239 1.5139253 5.403956 -8.790446 -1.363003 14.527396 2.7701151 -0.5076543 7.43099 3.4207892 -9.449704 7.2728653 -4.174301 -1.8349506 -5.803735 -5.140194 -1.2685554 -2.194005 -2.3978689 11.205295 -1.8766657 -3.0151587 0.81867397 -4.4046288 5.683363 5.24634 2.9065323 3.363052 2.297337 1.0680454 -3.6238291 -3.7019842 -1.7986056 4.9816566 3.510577 -3.0516753 -0.57056576 -5.340895 9.530576 -4.6518807 1.5356443 1.3502436 7.3740077 -4.0022955 4.804806 3.7973034 -4.5328627 -1.1862537 -5.745151 -5.561743 -7.0168424 -1.6605518 0.10185973 0.0763669 -4.7814264 5.520788 -1.649749 0.008526184 -0.2600296 4.296881 -1.4793502 2.579471 -0.61808395 1.3443079 0.7897432 -1.716867 1.379568 -4.34733 -7.498982 12.892257 10.642078 7.6284757 2.5628493 -5.139085 2.4951572 4.852505 -2.5140276 -2.8663564 4.1484795 -5.6541243 13.079102 -7.8467097 -2.6503022 -6.1687126 -0.59308016 -0.19120917 -4.840386 5.7033043 -1.7725608 0.18142368 -5.456323 -0.53574526 -2.7180674 -8.940928 -10.30853 -2.393052 8.92833 2.907175 1.5835186 -6.394888 -0.8569093 4.91782 -2.365454 -4.3025403 -3.725986 -3.0393958 13.44834 -6.976632 1.9688466 1.105072 5.9617567 7.8880033 1.042908 -0.7335849 -7.1517477 0.45542163 11.646541 -10.366693 9.768448 7.935268 -0.7234988 5.443878 5.3015356 0.33261734 -11.245809 3.2848577 13.863111 5.1277404 2.7663453 -2.4365094 1.0588721 10.363006 -1.0942042 -1.6968074 1.6278584 6.7488956 9.598045 -1.9017737 -2.3559244 4.4401846 -7.8330693 0.50833976 8.196018 -3.642982 -17.203522 0.50759125 -1.9702427 -2.252973 6.5882215 -1.0868354 1.0592557 -10.04959 -4.69019 0.793502 -8.8126135 -5.0871186 2.9155712 -6.9286966 14.069847 5.1028724 -4.7020307 -7.52864 -3.226537 0.118706696 10.703142 -2.1844215 1.8656915 -3.1968436 2.1175404 4.6191454 -4.127623 6.8282003 5.279095 0.57189417 -8.07743 -4.6415067 6.000766 -4.1997223 -4.9932723 4.08111 -0.2783894 1.1609839 10.271681 -3.0577493 1.4290595 -1.5016773 -6.6338015 0.6999368 6.486425 -2.452922 -1.896656 1.3214573 6.0111566 -11.012028 2.4902215 3.5537207 4.8375998 4.9984193 2.1313956 -5.229187 5.8048773 3.635374 1.9282523 6.137827 2.8453343 0.76703846 6.570951 4.438333 1.7151896 1.0075804 -7.562968 -2.5679548 6.6802053 -14.5577755 -6.652696 -6.797808 -8.12868 -3.677907 6.0093045 -6.9178824 0.43827733 -4.671254 3.6161346 6.313737 6.5037374 0.18209194 -1.9195042 0.50868934 -2.6729379 2.5070136 -0.26993394 -2.4382284 0.3073151 -12.980029 -9.614149 0.97530574 -1.3498998 -4.356428 5.759761 2.8519683 -5.6912026 0.60157 7.5232882 9.44303 5.199193 0.087822005 -6.6109357 1.4001386 6.2010145 -7.580283 -0.43634406 -7.764779 -2.3850548 -4.9388895 -9.151393 3.588975 -12.741185 -1.0705243 -3.829114 1.7246307 2.2664788 6.6768465 3.7445173 -5.7570305 0.35388422 11.541131 13.045837 -6.147065 3.8145397 4.501536 -4.9635887 -5.237901 -14.852256 -6.8242044 -8.90843 9.135968 3.6780808 -6.825131 0.16472103 -0.63162255 8.612451 -0.025338605 0.65303147 0.42009592 12.755287 -4.6278763 3.7391078 -7.5478563 1.7624547 -2.1512613 1.1165029 6.439307	Tadalafil is a pyrazinopyridoindole that is 2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione substituted at position 2 by a methyl group and at position 6 by a 1,3-benzodioxol-5-yl group (the 6R,12aR-diastereomer). A phosphodiesterase V inhibitor inhibitor, currently marketed in pill form for treating erectile dysfunction under the name Cialis; and under the name Adcirca for the treatment of pulmonary arterial hypertension. It has a role as an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and a vasodilator agent. It is a pyrazinopyridoindole and a member of benzodioxoles.
71581011	10.050165 21.59367 7.7764173 -12.439362 7.6996484 -25.295944 -6.3487673 19.521965 0.89438397 16.206308 20.731714 -18.107271 -0.025280952 5.3158674 4.649731 -13.849827 4.653438 4.26571 -35.84527 10.219766 -23.538368 -19.298233 -17.585478 -24.945799 -18.216368 13.470513 4.4618607 23.124184 -12.278059 -18.397335 -0.5948831 -6.0448346 1.5639764 18.89112 24.119944 12.113996 0.41902986 28.210165 -1.9641416 10.148465 -14.168802 -8.247645 -4.0555363 -9.356993 -23.778742 1.99157 6.3708906 1.7262328 -4.859329 10.874797 26.90009 1.7960542 18.295195 14.376204 20.900272 -11.517012 3.521391 -3.2410178 -8.240646 -14.080009 4.7914195 -19.192049 8.399924 21.732712 2.5199432 -0.4199984 6.778741 0.15745284 8.013871 -1.3940911 0.8194751 5.0677032 -21.84812 10.945286 -3.3006845 3.18983 -18.297255 11.493533 7.5677867 6.068454 -12.831859 -11.4326105 -0.5479136 12.749907 3.5907345 -2.2111788 14.3136215 10.077748 23.74203 -13.362053 -1.9426875 4.5764475 11.5510645 1.1156907 -7.6443977 -0.8381144 15.5898 -1.5116895 9.792733 9.2258 13.0828285 11.929074 -13.845915 -1.4277427 -9.738857 1.5389482 2.496912 -1.3077894 11.595795 27.473223 -21.455679 0.057745114 -18.113434 -3.9939232 15.334854 0.23956989 -4.6770535 2.7940466 18.455347 19.826426 28.414373 -0.5035354 -27.320805 -0.58430254 14.990602 -34.731785 32.25509 23.510527 -1.4463882 25.518011 21.161814 -6.629862 -19.02461 20.096073 28.516535 -0.7185922 11.782621 1.4973783 34.71385 14.77053 -5.3623605 -4.941058 4.874548 19.59738 33.352036 -32.970097 -8.005151 33.509922 -28.140968 3.040197 15.895926 1.0028875 -27.241205 3.4853084 -9.199983 7.2492647 20.382687 27.193008 32.597366 -10.805241 -20.563902 5.3131533 -23.61894 -15.936326 15.461305 -10.527091 28.465271 19.02395 -21.16346 4.741182 9.822453 17.967922 9.278582 -6.029333 -0.16439444 -7.069679 32.224407 12.340623 -7.8437977 -14.604731 2.4920046 1.1562953 -9.648969 -2.517136 16.783016 3.9035528 -4.648711 -2.9549797 7.463372 6.4853888 14.965154 22.238274 -0.3679017 -3.5777483 -7.6678615 6.116577 3.4529588 1.6612861 1.4445298 -0.04283806 -13.593714 -10.968427 13.360762 18.794165 4.0503798 -2.3094192 3.2843764 -3.2902403 13.439143 12.641597 -1.683514 2.9373512 4.5632777 -4.3940034 0.05160421 8.2835655 -8.491942 5.0254164 19.265234 -3.2742183 -5.149972 -2.7969346 -12.938215 10.272872 -29.807112 -8.238641 -7.791368 -1.0337353 -3.79919 3.5394552 -1.2835972 13.960595 -9.030397 -9.941185 2.43506 2.1296203 26.617382 -5.2217264 -4.806954 -4.4095945 6.12965 -2.7506454 1.1485075 -8.949909 14.1718025 2.5193744 5.021947 -7.5783963 -6.3851156 6.421826 18.34377 6.2304983 5.0709496 1.6227396 -0.86374813 5.3399887 10.078347 -24.158405 -10.657165 -8.296759 0.7121072 -12.066963 -3.862049 -6.6299133 10.917642 -3.757861 6.4041147 -1.5054693 15.771585 -8.356524 -4.6662335 3.1879916 14.996033 1.3293046 20.858088 13.886446 -3.2500007 -15.337763 6.6107025 -0.5356497 -1.9408257 -6.800826 -11.844816 -1.5806333 19.72011 -4.1655746 0.7644793 -9.070572 12.657225 0.7964845 22.195408 2.958784 18.041716 -5.865468 7.4387774 -20.177423 1.558612 9.233451 8.298826 10.951283	(11Z)-eicosenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z)-eicosenoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z)-eicosenoyl-CoA.
17756750	-0.5045191 5.0323043 -3.222027 -0.07305164 0.23503259 -5.903032 -3.5920167 0.37297016 -3.0208278 1.437216 0.6129794 -1.6084212 1.4762564 3.2184553 2.2572362 -0.9284043 2.0051546 3.1269784 -3.9353635 4.7761326 -2.4530203 -1.3449936 -0.07686145 -3.5339537 -1.2142988 -0.11389971 -1.5948768 1.9412723 -1.8169335 -2.6029797 -2.0608125 1.1860268 2.547696 3.3631592 2.2428281 2.5167153 -0.280214 1.0658398 -0.23278289 1.0810137 -1.1432558 2.1692824 1.6315768 -0.67465687 -1.0022564 -0.961567 4.5481253 -1.3743957 -0.8182162 0.3276417 2.672008 0.27020574 2.618431 2.3034167 -1.6183158 -0.04079282 -1.3142318 -2.486589 -3.2118547 -0.6845005 -0.9106001 -0.11357889 -0.47077447 2.504694 -3.9912114 1.5439705 -1.9953327 2.0010135 -2.0538998 0.57598096 -0.42862293 5.208303 -3.6096935 -3.4201186 -0.772973 -3.160275 -5.3069124 3.480813 4.7111726 6.7373447 2.0566761 -2.1912458 1.195634 3.763166 -0.8377384 0.037559614 2.3500247 -1.1607708 4.2875504 -2.0425577 -2.2576787 -3.396936 -2.8098936 2.1434572 -1.2942653 1.9716841 -1.3198639 -0.9629993 -4.8830695 -1.2075615 -0.29319367 -5.904194 -4.284263 -2.8176358 5.8899426 -0.5411319 -0.22274756 -3.857464 -1.2572069 3.1034992 0.17165369 -4.175951 -4.079857 -2.2204454 5.74261 -4.7798853 4.1971965 1.5380907 1.1206691 5.4581428 2.0000591 -2.1638055 -4.750286 -0.049317442 7.5885196 -5.954537 6.402019 3.520443 0.19436193 2.6386616 4.10533 -0.43843403 -7.00493 2.2733688 8.500303 1.7879398 -0.5921325 -4.9745293 2.0790143 6.0177383 -3.5725513 -0.14864184 0.47306934 4.0323105 7.737866 -3.507023 -2.497853 2.782003 -5.549832 3.3955317 5.3100533 -1.7135282 -7.9758167 0.73971856 -0.92358804 -2.259634 5.089328 -0.4828773 1.887854 -8.052023 -1.040951 0.63520414 -4.563062 -1.2278678 2.0490363 -4.2528024 8.64916 3.1824784 -0.6070548 -2.8432004 -2.843791 -0.9951317 5.1815186 -0.9885092 2.6322591 -2.8156667 2.5904198 2.3301663 -3.3207312 0.26364246 5.847058 -1.6726259 -4.1828494 -1.9557025 4.288935 -1.7449443 -4.9362774 2.7409785 -1.2156038 -1.4068772 9.6263 -0.27061653 1.1608362 -1.8990359 -4.2454867 -0.34377816 4.854697 -0.1696172 -1.1214026 -1.9247484 2.3549256 -7.457294 2.7339537 2.004141 -0.89300525 1.9967774 1.7851839 -1.3188964 3.5062737 2.9643242 1.0721381 6.9458227 2.5355883 1.2013761 7.66071 2.7456942 -2.3775504 0.071307406 -2.011522 -2.0981712 2.8350992 -6.625938 -2.5975924 -3.0055647 -6.569207 -1.4057157 2.7719553 -2.2189221 1.1270797 -2.3366997 0.42408437 4.587344 2.6404808 -1.4551816 -0.5271826 0.90264463 -0.9765513 0.6576433 0.69969916 -0.8440442 1.8915439 -5.665792 -4.2790227 0.5582705 -1.6062746 -3.9661832 2.4862018 0.98215723 -2.7472806 1.8059635 3.9883592 4.5665493 -0.13558398 -0.0591013 -2.984848 1.7707994 4.8984613 -5.485694 2.036592 -5.2190127 -2.156226 -2.4359436 -6.370542 2.1884003 -5.586461 -1.8673675 0.8784676 1.6709131 2.7476146 2.7566085 0.060645666 1.118255 1.3016951 7.404675 6.9442124 -3.5821967 2.956944 2.3012254 -2.8564467 -2.679358 -3.4079995 -5.616342 -2.0888667 4.467158 1.5954171 -4.9413886 2.1002073 0.8959818 4.0071707 -1.422604 3.7825034 -1.8987412 5.066669 -1.5586731 0.49873963 -4.3672733 1.017665 0.19883725 2.900548 2.0361085	(S)-dihydrocamalexic acid is a dihydrocamalexic acid. It is a conjugate acid of a (S)-dihydrocamalexate. It is an enantiomer of a (R)-dihydrocamalexic acid.
5281758	-2.8622208 1.716591 0.28830537 -0.79722065 -1.5200766 -4.7875037 -6.236906 -3.0671282 -1.9205363 1.8594773 8.844696 -6.295727 2.4834383 10.510476 4.9573126 -0.7558335 2.8410416 0.5659938 -8.940944 5.985401 0.075996906 -1.0716033 2.3282578 -4.263984 -3.0108387 -0.9626647 -0.46840546 7.9171715 -1.340859 -1.1477374 2.6016846 -1.361697 2.0763059 3.4495316 2.5828485 3.1675706 0.62896264 1.6010852 1.5151863 -1.9040327 0.705783 2.3702767 -2.3939977 -4.686122 3.4987772 -5.517907 3.8741004 -5.4172673 2.6659162 1.365016 4.835039 -2.5722713 2.0374415 2.0802588 -0.21131861 1.0785081 -2.9626746 -1.590001 -2.2831826 -2.2743013 -3.2110233 -1.0379639 -3.7541552 4.928144 1.2855778 -3.1130123 1.1877581 -0.20111743 1.6645358 0.42684954 2.0503309 0.036535352 -1.3601397 1.298631 -1.2463522 -1.2991475 -7.176495 8.214807 4.9947004 5.7481236 -0.85200614 -2.5045228 -0.54165184 1.1529826 1.6908045 -1.6250381 -4.608049 -4.3923917 8.471268 -2.4058359 -2.532689 -2.1494346 3.2583334 -0.30505276 2.3239148 1.3710474 1.8095026 0.5185069 -0.2062522 -0.4693212 1.2948754 -5.651674 -3.6571133 -1.9918352 0.09282026 3.6412601 0.7517539 -6.664504 2.295729 1.7048022 -1.7107297 -1.6489933 -5.152854 -2.4215076 3.6620328 -0.535946 -0.04237984 1.7512553 0.6897236 1.9380147 4.0450516 -0.70194614 0.6826169 0.4518194 4.804893 -8.26582 5.387726 2.553623 -4.173805 1.9590926 1.8665093 -0.51387286 -6.0191274 1.1907868 5.3787575 2.579411 0.051175356 -0.73023194 2.4732609 5.4158716 -2.9153621 0.05735518 -2.487874 0.72047895 5.599879 -6.9401474 -1.8104934 0.5696467 -2.3231435 1.5960867 2.5756013 -1.4387629 -8.578421 3.2987328 -0.45656663 2.8904412 1.9318781 0.17161773 3.4156463 -4.948039 -5.0214095 1.424663 -0.47142956 -0.9917682 7.627624 -1.8750654 4.3832097 6.069936 -2.2742395 -1.0394257 2.0162718 3.5660484 2.0727224 -0.30810133 1.8102105 -0.27083492 3.3027527 2.9838192 -2.7287843 -0.20212892 2.661148 0.07657149 -4.142844 -3.5762844 2.9664376 -2.6986382 -5.4387817 1.4710816 0.50491256 1.5924419 -0.118603945 -0.48989934 2.4534907 -1.1511708 -0.44777277 1.3775904 2.713059 -3.8331418 2.044342 0.6418658 3.4431224 -0.77982765 1.8045156 1.5829351 0.50247335 0.10222749 -1.7352906 -1.6110847 2.987907 1.5134157 -1.8721148 2.8419785 1.4544326 -1.9091841 3.0853631 0.055940814 0.74828845 2.6239374 0.47152728 -0.64105886 3.3174605 -2.8020172 -3.4122934 0.93141794 -3.7292094 -0.7875238 3.7260716 -1.5622283 -0.030038524 -1.7312258 2.2001839 6.645424 0.63381374 -3.3690622 -0.06366536 -0.061180867 -2.6231136 -0.3939652 -1.5253072 -1.5532968 -1.0928513 -1.824186 0.036802277 -1.48271 0.34199694 0.63319325 1.0424509 -0.47676194 -1.8578463 1.3065683 -1.4716359 3.118649 4.245563 -0.32614794 -1.6721399 -1.7614083 0.39807284 -2.4493823 0.10125607 -2.9653218 -1.1610173 -3.9307826 -4.29182 1.2513638 -3.3498323 0.9237093 -0.7768859 1.1469878 -0.08236484 2.7711866 0.70517564 -4.5870805 1.2612125 3.9946306 3.5449097 -2.1279862 3.1274073 4.4922276 2.9520218 -1.4782947 -7.5843754 -1.3241895 -6.375064 5.0076065 4.3998423 -0.7384159 3.9920554 0.22860023 3.197807 0.52250844 0.49033195 2.037797 4.0442185 -2.4533577 2.2999234 -0.82856417 -1.5451453 -0.14153773 1.0717317 4.865159	Asarone is a phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus. It has a role as a plant metabolite. It is a phenylpropanoid and a member of methoxybenzenes.
452967	8.541478 6.9331746 -0.23870066 -2.473401 -5.380275 -1.7046671 -4.337406 -2.2746882 -0.10015926 7.4970613 8.773883 -5.86752 -1.0423329 9.859938 0.7827559 0.68240273 14.546611 -0.8845864 -6.2011576 4.9355555 -2.4490278 -7.9742265 -9.217288 1.4475956 -7.838547 1.0209615 -0.5355478 11.997984 -0.64235425 -3.4934309 2.382608 1.3509603 -1.7533255 5.6712265 9.771044 -2.0231442 -0.7313884 5.0828586 -2.9031432 0.22780153 -6.6474385 2.9131024 14.312096 -2.598278 -1.8327965 -1.346323 0.6685232 -1.74388 -5.4512844 1.1562067 6.7191663 -4.6506767 0.9751881 1.350913 0.5327907 11.320078 -1.5100541 9.507463 -0.8283709 -0.20123844 8.1860895 -7.0206366 -4.1590114 14.320712 -3.1399124 -2.2544541 1.9331057 3.092536 3.1501021 -3.0080316 -4.32237 0.54999095 -5.6752286 -2.687861 5.541951 -3.0594878 1.6199892 11.485399 4.0017414 5.531359 -4.4215055 -2.8817873 -1.0623535 9.459273 2.7340555 -6.606734 1.9216988 -4.8835516 11.145452 -3.4056933 5.176033 -0.43987292 -6.570366 3.800715 -3.5699513 5.87941 -1.4931653 1.5319539 -6.6425014 -0.93294775 3.2416728 -9.442401 -7.216585 1.4232676 4.899566 5.6086583 -6.28852 -8.435134 -3.978638 8.859112 -5.529967 5.219035 4.7394137 0.07956503 7.902833 -5.100924 -0.89839745 -4.213144 5.490081 6.986691 -0.32195118 4.5037913 -4.6902533 -2.7239895 8.258123 -8.048759 6.6164007 1.8968488 -1.0523479 6.6450877 -1.8153386 0.92413104 -10.912598 0.9772713 8.95998 3.3878245 4.2252755 3.2121372 9.930973 5.3625026 -4.0291047 -0.6100067 2.953803 4.9690676 -0.45821363 -5.460571 -7.863046 5.789468 -2.2087135 -0.15888287 -6.931866 0.6409 -5.6203103 3.1465101 5.899291 -0.33343506 3.7257266 4.946963 5.139352 -3.2787676 -3.415066 1.7246178 -5.4423056 -2.7086365 -11.701784 -0.15002623 9.776789 1.3953214 -3.7502303 -4.5822964 -1.6576052 4.391757 0.7905938 -1.8933794 -2.7953932 -1.6892844 -0.9183977 4.8203025 -2.433725 3.6577797 -4.3185353 3.201831 -7.4920774 1.4082086 6.2903767 0.06547425 -5.4665265 0.76276934 2.0932775 0.9974275 8.691294 5.0346975 4.7987905 -7.6453695 1.711492 1.9127939 8.791089 -2.2549431 3.0846212 3.5301514 2.5591204 2.9923267 4.7166066 7.978553 4.1598153 2.4981296 6.0329695 -0.7996135 3.5648034 6.405837 1.6025152 -1.4765062 -5.38216 -7.8630195 5.249635 0.34593552 -0.010095872 -6.263056 2.4653628 5.5347166 5.888836 -3.3783593 -3.885296 -1.1567756 -0.9259038 -8.343509 -3.583412 1.2136958 0.28015617 7.369799 -2.2139547 -1.2057527 4.263002 -2.7329857 2.0705154 4.4270906 1.9885329 0.078339994 -2.916203 -10.71875 -3.7292008 -1.774419 -6.593048 1.5510285 -7.225488 -4.0196514 -1.982547 5.6563954 -3.9720442 -4.229494 3.1296742 2.3047957 -1.80338 2.3266375 1.1682351 8.24125 5.2432346 -4.6275 2.8050945 -1.5327177 -9.096819 0.77159816 -5.4166336 -1.1779436 -5.878821 -5.567613 2.8141673 -1.8574611 5.335023 -2.852505 -1.0010924 0.24704033 -3.9951031 10.48503 4.7357607 -1.5664244 -3.286308 2.8898504 -4.419931 -6.429845 -12.024048 -4.555919 -2.6157203 0.28311554 -1.4829984 -6.225221 -11.080262 -0.66940135 8.715328 3.18465 4.673452 -3.3588057 12.445221 5.2530403 -4.008518 -11.075234 1.5508034 -5.0032187 2.4211512 7.3717537	Steviol is an ent-kaurane diterpenoid that is 5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid in which the hydrogen at position 13 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is a tetracyclic diterpenoid, a tertiary allylic alcohol, a monocarboxylic acid, a bridged compound and an ent-kaurane diterpenoid. It is a conjugate acid of a steviol(1-).
1549061	-1.9315768 2.7757075 -2.8327408 -1.5163691 -1.7076838 -2.4413822 -6.1202483 0.4850714 1.6906775 0.16678013 6.056616 -6.4121957 -0.7135367 8.020836 0.9671428 0.1659882 5.675111 0.29848433 -9.2978325 3.038287 -3.3328838 -4.946008 -1.2494094 -1.6031142 -0.9773968 -0.36889893 -1.8345312 6.9459233 -1.5808446 -5.652345 -1.4102063 -2.2103405 3.122381 5.20629 1.1883725 3.7352326 1.088645 1.6580368 -1.3249179 -1.6966661 -2.3150296 0.19633946 5.5320115 -5.5747385 -3.0827262 -2.3691216 4.408984 -4.354209 -0.43192843 0.45551598 4.9062266 -1.3452035 4.0098367 2.8646924 -1.5337105 5.024669 -3.9060183 -0.6276153 -3.3681335 -0.9281222 1.8414633 -0.20498498 -1.7338558 5.2340307 -2.5131838 -0.928074 2.53201 4.3097935 -1.6998371 2.718557 -0.16836542 1.6638874 -1.1655543 -1.7047995 0.29561788 -2.4535718 1.1338289 6.0197463 7.135741 7.109232 1.739727 -3.1462188 -0.018794183 3.0041263 -0.5340028 -1.7183058 0.10878827 -0.031369958 8.047524 -2.9883516 0.15834177 -4.236276 -0.66846395 1.4083033 -0.6532165 4.5052853 -1.1970305 2.5759473 -7.527941 0.6379653 -0.6660324 -4.547571 -5.1298876 0.63586044 2.8705766 2.0623012 -0.54048157 -4.208294 -1.2190058 5.002098 -3.246679 -2.122236 -1.0894994 -3.6482832 4.4826517 -1.5680357 1.4703557 -0.8149282 1.0661128 5.1758127 1.4942303 -3.1735382 -4.056396 -1.7095999 5.729884 -3.9658155 5.547642 2.5867457 0.8561861 3.0839722 2.1786184 -1.786091 -7.242707 2.0128372 8.198128 3.4624531 1.0839901 0.57617456 4.2003036 5.125629 -1.4754188 -0.45102218 0.57898366 0.9141889 5.1378045 -6.2191844 -5.8120785 3.3791904 -3.1086137 -2.2663987 2.7679744 -3.8210535 -7.5200343 0.49767753 1.8610023 -0.63336253 3.9775555 0.44854137 -0.17599188 -3.6598032 0.80456513 -0.12706366 -6.729434 -1.6398351 -1.2154437 -3.471006 10.522089 2.7472196 -4.202893 -3.1214905 -0.81459856 0.40412685 4.9706297 -2.6952806 2.0789871 -4.5240345 1.8042154 0.060656324 -3.2716131 2.1968515 1.6933442 1.8616673 -4.77188 -2.7393491 4.9574475 0.43306926 -8.136177 5.9221854 -0.34986973 -0.15181798 8.776068 1.1384548 0.9374103 -3.3864846 -0.7635431 -1.1483088 3.7483828 -3.2507608 -0.72556555 -1.2639524 3.0362318 -4.866263 2.6709642 2.4471931 0.89981425 2.6680205 2.361686 -4.4320784 4.275848 1.0115619 -1.0784873 5.071076 0.9801094 0.6357633 5.0491347 -0.16705282 -1.479259 0.77508956 -2.4701142 0.8836593 4.670123 -9.188295 -4.8614717 -2.664189 -3.307886 -2.4685965 3.6427982 -5.3499575 1.6671365 -1.8305508 2.528556 6.5738354 3.3341186 -2.34205 -1.1710742 0.4957184 0.567357 0.7874334 -0.7414837 -1.7011455 -0.9644472 -4.940686 -4.212581 3.2578623 -4.0882463 -2.6231396 4.1862426 2.4672763 -4.9658065 -2.0609572 2.6743143 4.6730227 1.7543697 -2.0505626 -4.5398617 0.75226986 3.2535539 -0.28779495 1.8238338 -4.3922925 -1.36476 -0.9088307 -5.097843 4.4448686 -5.6535373 -3.1304564 -0.80007935 0.62926555 0.69549495 0.6287672 3.2842877 -3.5841653 -1.542653 9.449078 7.910417 -3.8768942 1.6088746 6.4109774 -3.3637297 -3.293355 -9.380683 -4.2753596 -3.4466836 4.503749 1.7267475 -0.16260493 -1.8084775 0.617795 4.481205 0.765875 2.452749 1.5424597 6.9867983 -2.3004854 1.5632792 -3.4610696 1.8366127 1.3150963 0.38020796 2.8374708	Procymidone is an azabicycloalkane that is 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione in which the amino hydrogen is replaced by a 3,5-dichlorophenyl group. A fungicide widely used in horticulture as a seed dressing, pre-harvest spray or post-harvest dip for the control of various diseases. It has a role as an antifungal agrochemical. It is an azabicycloalkane and a dichlorophenyl dicarboximide fungicide.
17106	-1.515462 2.5408278 1.0010343 0.05326292 -0.1257877 -8.001952 0.9576828 -1.247743 4.9475718 1.576835 -0.98737514 -2.213288 -4.4692035 4.2408824 1.8951429 0.43498445 2.7133718 -3.4879467 -10.142818 3.941507 -2.3895986 -6.917113 -3.8027654 -1.384713 -3.554509 1.3837931 0.22060478 2.0677063 1.2570852 -2.4906547 1.0368197 -0.31726307 1.1510012 3.4998212 7.280024 -0.012412446 -2.08629 3.2616277 0.48753533 0.13492838 -4.748022 1.1356704 -0.781006 0.20569603 -1.0765065 -0.16594407 -0.26507756 2.1463633 0.032938763 8.334365 2.3570552 -1.0102407 3.9558465 -0.90045106 6.024259 0.9212696 -2.001631 4.0777125 -1.0720763 -0.09368242 1.750225 -2.8198075 0.59407973 2.1000574 -2.3727725 -0.07333223 1.4612724 2.6839738 -1.1080606 -3.6946745 0.49653563 1.6664282 -4.174196 1.6801034 0.5925624 -2.8378265 -6.161635 4.2718205 -0.05631151 0.93678975 -3.7563264 -2.770688 -1.9305199 1.3040115 1.6051321 -0.789854 3.5991485 -0.05791737 2.4002407 -1.3149261 -0.81183535 -0.6007233 -0.36601478 0.8780284 -0.4406511 -1.0577358 3.1105132 1.7960689 0.6775421 -1.850289 3.534499 -1.1009731 -5.0336967 0.096546285 5.083332 1.7859919 -0.44895795 1.4030395 0.33132944 0.9806459 -3.3647509 2.3244002 2.1000853 -1.1453686 5.4375997 -4.3189654 -0.9202432 2.16724 3.9427667 2.6382613 3.2797344 0.9451227 -3.9381385 -1.8321549 1.6428823 -6.9613476 6.013994 2.8605764 -5.82224 3.0834956 -0.5295596 1.8293556 -4.7364244 5.6358156 8.448726 1.5316095 2.133271 -1.4425639 5.652563 5.468379 -2.8350983 0.114063 1.4639231 0.87859815 7.496313 -1.276046 -3.6457932 5.404853 -5.253067 0.500795 3.5224314 1.2543386 -3.984772 1.8038926 -0.2564524 1.4980152 7.1687107 2.5195088 6.821457 -2.7110705 -6.3505554 1.4513196 -2.5421815 -0.2781906 1.6509163 -0.66933125 10.668377 3.056228 -3.7600818 -0.55771476 3.48497 5.1357875 2.3714828 -0.00071802735 -1.1734322 0.7705821 3.5950153 4.342748 -0.93376625 0.2145162 -4.6386137 0.28286394 -4.3045654 -0.3006698 -0.12749203 -2.2597513 1.1806858 -2.9512856 0.9061247 -0.63218653 2.7139387 2.2314224 1.191337 2.4103556 0.89299065 2.4968991 0.7363818 0.64616 0.8865378 0.37906462 0.9043646 -0.08248884 2.131817 4.8182745 1.693685 0.14479911 -1.0200737 0.3809608 0.51892316 2.6560047 1.2939334 -0.42276698 -3.0022335 -1.0758717 -2.2876947 3.0366244 -0.096215814 0.8287254 1.249927 -2.8198032 -0.7355911 -1.3288727 0.16707098 3.7077703 -1.2535162 -4.190877 -3.5116086 0.44085383 2.135011 0.5982205 0.6635361 0.7801379 1.2612972 1.5918741 -1.8764155 -0.16627057 3.809621 -0.14642522 -4.7827406 -2.515362 -2.4447145 -1.0624125 -1.8162736 0.15051383 3.6011844 1.3020676 0.8730226 -2.370475 -0.7451888 -2.0332577 1.6266398 1.4226109 -3.1186812 3.4959917 3.1316955 3.6070335 0.24639718 -5.23265 -2.4892702 2.4352531 -3.7441125 -1.169625 0.37664065 0.26789555 0.1734979 -0.5822699 3.0252762 1.1437925 3.4829314 0.24341322 0.30880284 -0.5100335 -0.07636138 0.17369318 5.223719 5.2910743 -0.38559514 -2.2110145 2.2832072 2.46636 -0.25549868 -1.4451361 1.0797796 0.3135841 3.252984 -3.1893067 -2.719359 -2.2949762 4.814079 2.0581594 0.6306395 -2.5999393 6.741254 -0.9988369 0.4387101 -5.674011 -0.38160607 -1.7964331 2.5025933 1.3186619	L-fucopyranose is the pyranose form of L-fucose. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a L-fucose and a fucopyranose.
135398667	2.8833537 12.176355 -0.53600246 0.4445921 3.6320376 -13.841591 -1.7765313 8.937004 7.6526003 4.0539045 5.794224 -8.282436 -2.1535916 11.339821 3.3596535 -0.6793995 3.749204 0.8909437 -18.739164 9.118503 -8.871185 -8.1468525 -12.152459 -3.6221392 -8.690255 0.7053121 -2.4205606 7.819955 -1.2526255 -6.0079646 0.5920088 2.0089273 3.6478505 4.11365 11.347703 1.1512703 2.7186518 6.5914164 0.122728854 -4.4146843 -5.984853 3.1013336 -2.0026116 -3.3200195 -8.007849 0.50704706 4.4479375 0.39852437 0.8667007 2.467746 9.50971 -4.0345283 5.7487774 5.8137836 7.9887033 -4.301265 -2.0930665 -2.620894 -7.5381308 -5.450587 1.0730071 -3.2282784 5.066827 7.643977 -4.428248 -0.37011135 0.23009674 2.0913253 3.4682682 0.4827808 0.20436335 3.5256643 -9.780153 2.9357069 0.4250365 1.0028198 -10.074218 7.4402843 3.2222505 3.9854507 -1.6772537 -4.913608 2.047414 4.208762 -3.040282 -0.4558613 10.172485 1.6372566 7.2760816 -6.900711 -2.6947453 -1.7973465 2.9280882 -1.0675057 -4.8388186 0.8053907 6.7956386 -1.742085 1.4723475 -2.4638631 2.7455382 2.442031 -9.775529 -1.4101533 4.7287874 -2.2828913 3.320442 -1.8380885 2.1952786 10.340574 -6.6105723 -2.909084 -0.99624825 -1.253358 10.326285 -3.3600671 -0.1997709 -0.13536169 9.854986 4.9350657 8.636634 -0.22122782 -17.526402 -0.080554105 7.3166018 -9.734084 14.981462 6.374928 -1.1173673 8.958037 4.483321 2.734231 -11.830697 9.696428 17.614073 1.9164118 9.000266 -1.33427 11.2169695 12.16918 1.398105 -1.8318555 1.6865278 7.738311 13.754244 -6.514535 -3.7054586 14.275751 -12.063282 2.3650823 9.811872 2.5468361 -17.076271 -1.1127039 -2.5049825 3.0577252 12.944922 9.498577 9.501461 -6.0994353 -5.2205234 0.084994696 -15.6627035 -2.0900252 1.8403914 -9.105274 17.99572 4.0844502 -6.193192 -3.6298027 3.339997 2.2071652 9.465731 -5.672641 0.7966499 -2.8436491 8.763243 2.5368817 5.378983 4.418746 -1.838167 -0.014619097 -1.7033542 -2.458922 8.484428 -2.890887 0.78713226 -3.0413816 -0.779677 -4.623636 10.094498 4.0530753 1.8003539 -2.786626 -3.9320083 5.283406 0.4097255 -4.5970516 -4.243158 -0.6049115 -1.0725859 -5.9877224 7.518916 7.382176 4.3578167 4.480645 1.0094371 -4.525077 6.1071553 8.588138 4.8735433 3.3155224 -1.7825171 5.3979197 0.09892592 6.4588966 1.1865017 4.930849 3.4086556 -2.8418121 -3.4490585 -11.146598 -3.5002284 2.4109561 -5.655258 -8.175761 -3.4818177 -2.9656143 2.7992563 -4.5552 -1.3023186 5.278308 0.3588273 0.97365826 -2.738843 -0.39108694 7.754116 -1.5597005 -1.4090859 -4.121385 0.8129829 -5.0297093 -4.556183 -1.2460799 6.419957 -1.7065797 0.19149153 -3.2852726 -0.43322995 -2.680725 5.791536 4.5039487 2.4910278 0.17822802 -0.38357997 6.2647142 -0.8845525 -13.194597 -3.8422277 -0.8918867 -4.2026477 -2.899988 -2.6650372 2.014654 0.27979073 -3.5484858 3.0226746 -0.15773797 0.69003534 -0.92120254 1.5964432 4.7141075 4.707832 -4.5683956 12.400904 3.4147646 2.2829294 -8.180463 -1.1434379 1.0346107 3.7975628 -6.7791204 -4.327803 0.56904864 3.639107 -10.288459 -0.9154511 -4.902213 3.5665998 -3.7414079 2.1221418 -4.3213334 8.158786 -4.3219347 0.63678837 -5.595681 -3.7513018 2.1790206 1.9396684 4.41645	2'-deoxyinosine-5'-diphosphate is a deoxyinosine phosphate compound having a diphosphate group at the 5'-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-diphosphate(3-).
86290182	7.7994084 23.063986 5.102424 -13.122101 8.816331 -29.695292 -3.5823472 20.873276 0.30477896 15.157451 18.746471 -23.055079 -0.0987127 4.579028 3.2632506 -11.23477 4.6254683 4.513577 -40.475487 14.043972 -25.361265 -20.868347 -18.366428 -29.43058 -18.103207 14.808951 4.512057 24.079641 -12.734964 -18.42738 0.81277466 -3.939863 3.301223 21.662281 24.318354 13.6146 -2.3716738 32.26454 -1.9685574 11.625718 -15.304305 -7.769023 -5.6204624 -8.932291 -28.276258 -0.343292 3.946816 3.972895 -3.155105 16.503471 26.146034 3.6997073 15.788754 16.375431 23.002462 -12.019204 4.46985 -1.812664 -6.497999 -15.388446 1.5094409 -22.620007 12.67787 28.77811 0.54870605 0.55864286 4.6397367 0.83445084 7.8228602 2.504906 0.13317701 5.03086 -24.496534 15.204857 -2.787725 2.5074666 -17.908482 14.000387 6.0068555 7.947758 -15.745259 -11.105963 -0.36552468 16.444052 4.256415 -4.1815276 15.054646 10.025584 27.282747 -14.93194 -1.4160097 4.573916 11.843487 3.3405504 -5.2964454 -1.1012768 15.03746 -3.6481073 10.197191 11.022533 15.23582 14.213612 -16.589169 -2.6981225 -9.336059 2.4033093 2.1541283 2.7553759 9.730214 30.571043 -21.665735 1.5929587 -18.755154 -3.816267 14.804653 -5.011963 -3.3809974 6.2962694 19.11879 22.800419 27.117846 3.8085995 -33.384323 -1.7446059 13.975044 -33.452335 34.956753 25.097383 -2.550622 24.321478 24.182156 -5.5616255 -21.632046 23.35041 32.953773 -2.2372422 12.502806 3.5127816 40.142807 13.565155 -8.877716 -3.8481033 5.246672 21.181187 38.24392 -36.380245 -12.745485 36.056557 -30.04191 5.889958 19.275965 -0.6613457 -28.854837 7.0644007 -12.613689 9.71786 26.619938 30.012644 36.527573 -11.2677555 -22.544008 2.947028 -27.865797 -16.915836 14.255612 -10.260771 36.69647 20.901217 -19.762074 4.342672 9.703883 19.54146 10.860709 -5.2037582 -1.1902566 -7.779423 38.087193 14.861036 -15.807403 -18.023525 3.4437954 -2.000574 -11.801446 0.31176174 22.58193 7.2240787 -3.9915671 -3.8921518 9.069833 7.4804378 18.565619 23.40865 0.6811325 -6.326949 -6.0853524 8.939895 3.4092526 3.5141928 2.5397122 -1.349372 -16.11661 -11.13086 15.437158 19.434828 3.7268372 -5.636716 4.2042933 -2.658843 12.332681 14.265884 0.77503246 3.298088 5.6685467 -4.8970547 2.5286994 10.995029 -14.65034 6.868682 21.499958 -5.269479 -7.7020493 -3.2680535 -13.439279 12.9689045 -34.998127 -8.271382 -11.388761 2.760474 -5.69085 6.7731237 -0.8167751 14.817775 -13.9076605 -8.758338 -0.4675822 2.8853505 27.8381 -2.9233136 -7.4119925 -3.0957325 4.580004 -3.2730849 1.7041881 -7.0782266 14.598607 0.37262934 4.2924714 -12.351342 -8.601672 5.2458344 20.164375 6.63882 3.0958245 3.7055748 -2.3633432 5.441044 9.4845495 -28.16057 -11.646608 -5.7911263 -2.4303796 -14.776115 -4.5686665 -6.7713375 11.42237 -4.4232044 9.921735 -4.8635654 16.350332 -9.997113 -5.503267 1.6718212 13.85273 0.6097487 22.848337 15.583046 -8.394192 -18.197336 6.6316347 -3.0034223 -3.8491848 -9.034271 -10.164088 -2.0650518 20.640268 -6.6032495 1.9702097 -6.2603073 14.798685 0.018019468 23.059984 -2.991402 20.25776 -6.5223956 4.5727663 -24.756563 3.526829 6.6989894 12.099285 12.409943	2-carboxytetracosanoyl-CoA is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxytetracosanoic acid. It is a conjugate acid of a 2-carboxytetracosanoyl-CoA(5-).
6326776	-0.8167952 2.3034415 0.1923737 -1.5773575 -1.4210654 -3.569002 0.17297246 1.0139216 -0.1963449 0.71497047 1.0089724 -2.3061016 -0.53867376 -0.23716275 -0.48367324 -0.06633991 0.32342562 -0.54777634 -4.340437 2.0751882 -2.0718846 -2.9429946 -0.9966368 -2.3965127 -1.1156194 0.32801157 1.0647476 0.838385 -0.7578725 -1.6952324 0.19073962 -1.6232482 0.0028405488 1.7647055 1.6766015 2.145034 -0.776216 2.0576432 -0.094452545 2.0252187 -1.2591797 0.039701734 -0.32287306 -0.66281927 -1.7610765 0.6087131 -0.093992494 1.4958078 -1.0816526 2.9247825 1.5852344 1.0069675 0.72012377 1.1759682 1.481585 0.396626 0.4865047 1.2891772 -0.022420317 -1.1072705 -0.196798 -2.0755835 1.9282023 2.2199988 -1.4368883 0.8173648 2.0081124 0.34682518 -0.12344239 0.36868444 0.792354 1.8750799 -1.2178805 -0.03981782 -1.1270708 -0.9018677 -1.4629561 0.9834863 0.32202464 1.0815729 -1.9223564 -1.4519598 -0.16652863 1.00512 1.2967534 -1.6106858 0.33325335 1.8312362 2.8786998 0.103674635 0.16289541 -0.8761872 -0.38054097 1.1024997 0.37953624 1.3123705 0.1351196 0.09723939 -1.5947207 -0.019110873 1.5044544 0.09680339 -2.0245175 -2.1263528 -0.069546744 -0.6488864 -2.0725374 2.0594087 0.022704445 0.37113577 -1.0351664 -1.2696195 -0.90328 -0.42767742 0.8544723 -1.1377141 -0.65833735 1.6784029 0.95030683 1.9124095 0.8729639 1.144649 -2.4911208 -0.88581115 0.30221164 -1.1534482 2.2169456 2.9821026 -1.2240825 0.2814347 1.5623543 1.2688226 -2.2236316 1.4947557 3.2193651 0.48216993 -0.47163105 -0.119318694 5.079331 0.3006052 -1.5950795 0.23827818 0.2862436 2.0434055 4.1203275 -3.823676 -1.2467074 1.955894 -1.1226478 1.0874346 0.70834315 -0.25640863 -2.9090748 0.7498824 0.59530693 0.89063597 3.3611653 1.9823148 2.7422118 -0.42870727 -2.5720015 0.20868152 -0.60706735 -1.2739391 0.5290262 -0.88589025 4.379552 0.5010501 -1.3979101 0.9627984 0.26616675 2.4383934 1.4163786 -0.48394042 -0.96103823 -0.028828632 4.3518305 3.320241 -2.230246 -2.661804 0.2878897 -1.4686313 -3.2350557 1.2956719 1.7441019 0.5698787 -0.38792273 -0.07246339 1.4103607 1.0789856 2.3313117 2.4448397 0.7357843 -0.8351523 -0.117419995 0.8948326 1.3436003 1.0307661 0.15988955 -0.77791846 -0.9900038 0.32717302 1.0578374 1.5263982 0.301728 -0.694139 0.08881582 0.13459441 1.1303546 1.493019 1.4081571 0.053296216 -0.23913085 -0.19316028 0.7393526 0.5622284 -2.3448322 -0.55670553 2.5105002 -1.0902174 -0.7714611 1.3281711 -0.84361184 2.5592022 -2.8841622 -0.39735365 -1.4988687 2.2411687 -1.1769903 1.2596959 0.81412494 1.328775 -0.9929733 -0.27021408 0.39508778 -0.67650515 0.99373794 0.29813367 -2.3056576 -0.99184567 -0.30395454 -0.101547524 0.2563202 -0.08010584 2.153264 -0.66738737 -0.97699285 -0.669636 -1.2408333 0.60393554 2.194259 1.1555603 -0.9010639 1.2242314 -0.05037412 -1.2583247 1.4024701 -1.9806615 -0.17464218 0.7839502 -0.23968369 -2.11164 0.26264346 -0.45685968 -0.15069221 0.13046685 1.9290688 -0.13361904 1.7971805 -1.9614174 0.34449434 0.48607978 -0.54625607 0.80236965 2.7632575 2.2479095 -1.0116663 -1.5312804 -0.13541818 -0.23320255 -1.405732 0.29681066 0.3993193 0.36059487 2.843035 -1.1513824 -0.1527889 0.23162203 2.1486812 0.7741817 2.368308 -1.6043139 2.7308877 -1.9202931 -0.51080346 -2.8293355 -0.6051101 -0.7983815 2.506859 1.0400621	L-glyceric acid is an optically active form of glyceric acid having L-configuration. It is a glyceric acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a D-glyceric acid.
91846148	-4.061082 15.123259 8.266877 -3.2991347 -1.4237177 -31.271029 -0.2769794 -0.023394797 14.51718 4.501102 1.5135605 -11.287188 -14.752815 12.262899 5.6701384 -2.4490082 5.550874 -11.266655 -38.532925 17.353485 -11.361789 -21.36773 -14.531278 -9.558147 -14.2865305 5.4635577 3.477823 9.224985 1.7295055 -11.110208 4.1652646 -5.087206 1.9760501 13.324254 26.422234 2.3594518 -7.830356 15.849949 0.056525394 0.8800336 -17.02738 2.221265 -4.4349704 -0.015023708 -5.810605 1.0441283 -1.2364975 11.408557 -2.101669 31.207201 11.861782 -2.4190197 13.397007 0.9791579 20.614765 0.6186715 -1.8727283 13.741992 -5.8960323 -4.4888973 3.66138 -13.909491 4.661036 11.025071 -7.9728723 -1.0582211 7.4854083 5.3584657 -3.3500972 -10.21415 1.1902027 9.939798 -11.815277 6.778627 -1.7078472 -7.1116176 -21.592596 17.336557 -2.4969294 4.874394 -12.944593 -10.831885 -5.3047385 4.708366 8.117048 -5.0230575 15.056483 6.546661 15.080661 -4.91594 -1.4155586 -5.1059494 -0.91019064 3.1004896 0.9855733 -3.0068803 9.517101 6.552631 -1.8294729 -3.6374297 14.311741 0.001717329 -19.175442 -4.0056434 11.842107 3.084035 -2.690785 7.86531 2.3647816 4.413521 -9.687272 4.2402363 3.7228346 -4.61435 21.061346 -13.399036 -9.300992 7.720023 15.032526 11.949359 14.320903 6.639467 -20.315508 -3.9467041 6.796593 -26.52964 21.947584 15.118662 -18.458115 10.373211 1.4445668 6.8282924 -15.7315645 20.326815 31.836075 4.720239 5.97953 -4.085534 24.481974 16.106697 -13.824082 0.17402917 6.173611 7.134276 33.59629 -13.158754 -10.645118 22.29756 -17.245413 4.347957 13.772628 5.267271 -17.490314 6.21436 0.27671567 10.372338 25.096508 15.513214 28.338953 -7.263427 -24.498922 1.4677641 -10.645739 -3.776799 8.728885 -2.1099234 41.58266 7.837596 -11.158353 3.7418437 10.033069 17.72273 11.387341 -6.3231215 -6.290777 3.026669 21.24566 19.211195 -6.262215 -6.3866806 -15.749164 1.4105482 -16.413103 2.5139935 4.1879807 -4.918838 6.777967 -10.920552 6.603288 0.2979468 10.537286 10.12114 2.3873696 7.002729 2.3504546 11.525249 3.2828255 3.1909454 2.4198947 1.3153286 2.1682477 1.0277956 9.700971 17.480726 10.735996 -2.3760753 -6.4085712 0.17951123 0.2680248 10.631271 6.8373423 -4.390062 -11.418373 -4.239462 -8.924617 12.625599 -4.6531534 2.0874963 10.249302 -11.1672125 -4.25889 -2.606213 1.1898121 14.533175 -8.393211 -13.064879 -14.6535 4.99083 3.9971747 7.9679637 2.2432907 4.083501 3.2051218 3.501493 -1.0688525 -2.5671422 16.871567 0.88743955 -20.975824 -9.157478 -5.5455456 -4.7782264 -0.29846346 -3.967554 17.220577 5.1808877 -2.0602016 -10.716504 -4.023986 -0.49588135 6.89171 5.9314785 -7.533521 9.716514 10.8161125 8.925911 0.9309366 -20.726856 -10.367516 7.36078 -8.589374 -9.117194 4.8425193 -0.78318393 3.6778355 -4.6973886 11.679193 5.0427685 14.020796 -4.806784 2.329063 1.0428851 -3.5996704 -1.0186026 24.93306 24.934322 -2.0621066 -12.064523 9.572462 7.9700665 1.6768997 -3.9694183 2.1266055 0.5774986 18.228598 -11.147457 -9.760039 -5.0164666 18.935623 6.3325553 6.191659 -7.687429 27.123177 -7.243134 5.2522073 -22.089788 -5.674433 -5.0510855 12.206196 6.856854	Beta-D-Galp-(1->6)-beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-L-Man-OH is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and an L-mannitol group joined in sequence by (1->6), (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide and a tetrasaccharide.
25229595	15.931509 21.646997 -1.9849514 -16.93221 4.0981207 -17.231865 -19.51944 17.385172 -13.510528 11.814662 28.934593 -28.16967 0.4117552 13.9985695 3.9302752 -13.570738 9.638767 14.703152 -28.880249 9.693336 -24.615862 -8.829993 -9.918275 -30.88214 -6.525693 14.626926 -2.2830312 35.420063 -19.575977 -17.660791 2.8336112 -13.64695 -1.6134009 23.5778 21.161615 12.826174 -5.733336 34.604805 -4.8371396 6.300632 -14.678667 -16.79695 6.0315304 -15.108788 -18.677916 -3.8504941 12.385158 -7.9031286 -5.265894 16.490667 25.129875 3.6595528 18.079502 17.696796 6.715938 -6.877055 -7.713209 -5.1023393 -12.114094 -8.79286 2.4762518 -23.221819 -3.8373919 28.865482 10.337255 3.4042833 0.8669138 0.49017823 7.4924073 4.3874755 2.204382 -5.8998847 -10.941298 5.296995 -2.9508955 -6.128457 -12.660407 32.426094 25.125002 22.063576 -10.941288 -12.372168 -4.059937 22.216387 5.5279217 -7.6305833 4.7892637 3.0555835 49.59598 -21.082432 4.0764413 4.211008 1.4728799 -2.3416834 -5.006021 10.845698 8.056392 -5.4711537 5.525195 19.318335 7.7674155 -7.336593 -25.880299 1.1647182 -13.464463 11.053902 0.7905663 -11.369641 4.5642347 28.44976 -21.82503 8.237377 -15.3721285 -5.4290304 20.508274 -2.061945 -0.6297606 5.185532 16.416525 35.37512 31.178429 3.4104924 -23.873314 -5.208396 26.637398 -43.084248 36.062164 25.203297 5.6570296 28.054367 32.427223 -13.978298 -29.372149 20.105938 32.44764 4.0431795 17.437668 3.3596094 30.72854 16.247618 -21.074245 -1.7739784 -0.67422223 14.549983 28.938366 -31.67181 -18.818508 33.5624 -22.959414 5.775246 14.79488 -5.880472 -28.537931 1.937399 -15.851873 3.1070623 20.478804 21.014593 30.965221 -10.214578 -23.090805 2.5038006 -31.277822 -18.198523 19.975452 -10.733363 25.984015 25.353737 -19.469238 7.9369893 9.216946 18.982813 7.750011 -1.6223836 -6.6035843 -2.229709 28.192093 18.945314 -27.24679 -20.175213 10.622759 9.952179 -18.853716 -2.2867708 19.235334 5.3047056 -9.9851885 11.365277 7.1039896 20.787989 16.732075 30.506264 2.3864202 2.5654578 -13.280734 -5.3982897 10.615084 7.108106 5.5699706 4.288892 -6.7524023 -21.498335 16.593445 19.219448 8.823582 -1.788484 3.5195827 -1.701106 5.19378 16.5187 -16.02888 4.75346 12.145891 -14.600796 10.95024 1.5654616 -9.24412 -8.295737 11.095199 -3.0059927 2.0420263 -3.6410599 -23.430517 3.2536447 -40.77968 -6.2611227 -1.4658226 -8.618855 -4.0614934 7.6331263 3.9171982 14.736645 -1.9963192 -13.75421 4.0834804 7.2147584 24.419693 2.295121 -7.7558756 -1.8165754 -0.049303316 -21.242247 -6.1148276 -4.393806 -2.2689142 2.3646126 22.135664 -0.46678123 -13.230252 13.025183 17.21059 12.820311 15.463363 0.01711741 -6.868947 -4.475595 19.59994 -23.493256 -7.8608847 -24.067347 2.2951932 -13.693682 -8.662817 -4.6312947 -0.9769598 -7.401998 -3.869261 -8.983449 22.301142 5.180908 -3.283503 -12.637706 9.557246 26.856232 23.127035 8.622566 -5.848181 -9.004332 8.581747 -16.958286 -28.137316 -17.327492 -21.767902 7.766251 29.447311 -7.190889 9.374395 -9.301703 23.539843 9.682032 23.236862 4.3085985 26.850918 -7.2020855 12.336899 -27.265612 9.237573 0.7083937 10.770963 22.032885	Texas red DHPE is an organic heteroheptacyclic compound and an organoammonium salt. It has a role as a fluorochrome. It contains a texas red DHPE(1-).
3085232	1.975948 13.496708 -13.359578 -6.8456106 2.850192 -6.167303 -15.838699 4.489932 -15.452995 14.976958 17.64929 -21.04781 4.471398 24.620203 15.948132 -7.176886 5.4692163 -2.6714394 -25.285172 11.353017 -9.454148 -8.794597 -0.7462226 -12.823339 -2.5080085 3.0960956 -4.578001 13.876722 -3.849064 -20.356882 -0.74368966 5.186185 2.3229034 16.530869 6.3687835 9.879397 -6.144218 10.611352 2.6189833 -1.7614264 -3.039146 5.2626157 3.6695166 -5.6060677 -2.43943 0.9439874 22.93847 -15.1268 -1.5484692 6.4775777 15.678149 -5.787272 11.443175 8.780414 3.9161372 -0.24937141 -4.288308 -10.130621 -11.118548 -2.0927768 -0.85077274 -6.548673 0.5713572 9.682664 -10.036488 4.6270595 -0.8289687 3.8554912 -9.066398 3.7590084 2.4542112 0.54750794 -11.573845 -1.8392781 -6.349656 -4.0185885 -12.520034 9.132817 22.82227 12.26634 3.278796 -7.6874976 1.0240273 7.1529837 1.5805395 1.5640141 3.4269385 -0.36544138 15.843041 -7.1042805 -7.800447 -9.596965 -4.0167656 0.9020221 0.8531621 4.020933 4.5744367 -3.2340708 -4.2128496 4.2104053 -5.905975 -16.750422 -9.095303 -2.2871099 8.407588 1.6559683 1.8155603 -11.2778015 2.9562924 7.2994256 -17.134151 -0.59526175 -18.849874 -10.733833 10.089139 -6.1716933 7.2437167 5.8967023 -2.256265 17.10882 9.990682 -6.911492 -6.0677 -4.015848 19.846989 -17.280384 19.61254 14.817708 -1.7299964 10.295299 12.614348 -2.6134253 -21.5062 8.544497 10.908244 4.2455473 -2.2613811 -13.460586 6.836729 12.490074 -9.591798 -1.3520482 -4.5454264 7.175872 22.95255 -10.965079 -3.564701 8.2788725 -19.194332 2.8426027 15.849203 -13.2589855 -24.3785 4.9980145 -7.635435 -8.558443 2.8212552 3.88654 3.3731098 -20.152239 -2.4289916 -0.75059843 -17.949505 -2.7257304 15.583437 -7.9145226 19.591656 18.642899 -2.8428748 -2.6010406 2.6840687 1.9036217 16.049397 3.0520756 10.961381 -7.418041 18.147133 5.214624 -13.77952 2.2925978 15.534212 -0.53659546 -9.965892 -9.558789 8.421824 1.4456191 -21.6461 12.452181 -5.306237 -1.6103592 22.579412 -1.2653867 -0.49967116 -4.6143584 -10.767302 -9.494179 -0.5470262 -2.1120827 -0.65869886 -1.4548013 6.35831 -23.156635 2.1823034 1.8915925 0.15011765 2.514091 0.34515357 -7.4653416 15.82128 5.303293 -8.240172 23.093893 13.606193 11.163654 15.327523 10.361381 -3.679628 15.397053 -5.211144 -7.5868273 3.4445148 -22.226477 -14.077465 -9.8563595 -17.514458 1.5886838 22.973145 -13.45146 5.2576003 -11.062579 9.234015 22.916578 2.3408253 -10.368351 -4.185898 7.3705597 -10.894652 1.4352183 7.02219 -1.2895789 7.8076224 -15.690225 -5.568803 0.9701909 -9.245746 -4.5757074 15.5543165 1.0758024 -10.16028 9.002842 1.6717852 12.749687 14.451155 0.6940602 -9.845142 1.9796381 11.6713 -7.2155275 2.4857123 -23.34119 3.5029254 -6.4859934 -17.881603 9.153629 -15.034767 3.1019185 -1.1574227 2.7457438 4.3291526 17.12864 -0.3776927 -2.0659423 7.432667 23.668129 22.433859 -20.120028 8.519362 14.121223 4.332865 -6.7209682 -16.445015 -15.470561 -6.0273495 18.813656 7.8477707 -4.578838 14.632359 -1.3309112 7.285935 2.1057675 4.9486704 2.7690685 12.602026 -8.46001 6.576681 -14.339435 4.472439 12.666334 2.2296581 1.7908871	Alcian yellow cation is an iminium ion that is the cationic component of alcian yellow. It has a role as a histological dye and a fluorochrome. It is an iminium ion and a member of benzothiazoles.
90470232	0.44608063 1.2843939 -1.8566759 1.0501136 -1.9653819 1.9704885 1.0266463 -0.97605836 -0.35717326 -0.46376207 1.5574906 -0.46216 0.5045309 -0.6128291 0.25286674 -0.86236763 -0.3031508 -1.2201467 -1.6767861 1.9698961 -1.6337157 0.77067876 -0.32045415 0.37616348 -1.5519462 0.33230492 -1.1368847 0.2876191 1.3602359 -1.671283 -1.488458 -0.6297619 1.5384314 1.5803378 0.9982579 -0.26079452 0.9155165 0.11413705 2.0772958 0.71174794 -1.3413543 -1.4314914 0.013121605 -0.98702455 -0.27760434 -0.034444347 2.0052295 -2.9249096 -1.5153062 -1.0487416 1.1190107 0.39043874 1.2752153 0.83420646 2.0807352 2.452528 -1.0459613 -0.75418425 -1.1280627 0.15837127 1.1413053 0.2009555 0.16894498 1.5126278 -1.3231847 1.4363226 0.84211004 1.4797999 -0.69160986 0.19476907 -0.08156348 1.4018681 -0.86560416 -1.0974116 0.07613915 0.33268723 0.6027263 0.71555173 1.435328 1.4361668 -0.06793748 -0.7555232 -0.24286807 1.1035522 -0.32152924 -1.8604201 0.29480994 0.084952235 1.8942978 0.2843946 0.058248192 -1.6726086 -0.22145343 0.063893795 -1.1621287 1.5758822 1.0184757 -0.5809627 -0.7116091 0.09818748 2.386012 -0.78269315 -1.3270099 -0.38031173 0.3225435 -0.6142807 1.0626001 1.3157444 -0.28168422 0.37756678 -0.124993816 0.65698767 0.9481545 -0.21806529 -0.6061444 1.0449414 -0.26872563 -0.85767233 -0.4607472 -0.32226974 -0.43505564 -1.4786241 -1.0923337 0.37704888 -1.3985176 -0.01955843 -0.091897964 0.4154824 0.08019957 0.15187985 0.9853792 -1.3164219 -1.6203829 0.84059006 0.9369091 -0.09461811 1.8701911 -0.52509487 0.96855736 -0.7577125 0.65749556 1.4497004 0.03786392 -0.25740737 1.17848 -0.6391909 -1.7335632 1.539257 0.51771784 -0.21077384 0.6198301 -0.7862443 -0.53350234 0.18036038 -0.41094372 1.2337543 1.9389844 0.17221367 -2.2793005 0.11459577 0.65009385 -0.4958618 -1.3185103 1.7157274 0.075790256 -2.5820065 2.9841938 1.1505685 -1.2245469 0.78578115 -1.0479985 -0.8960271 0.5656984 0.3021618 1.1071304 -0.83904004 0.4952558 -0.8137327 0.33758542 -0.5348723 0.30753636 0.5712895 -0.1756433 -1.2210953 -0.33713156 1.3118808 -2.235725 1.5500884 1.0973718 -0.19814742 1.5030353 1.9333308 0.351135 0.15514538 0.0374251 0.3334334 2.0018108 -0.8155954 0.8627384 0.40435243 0.7547033 -1.3474748 1.8761818 0.92185295 0.54764265 -0.25401127 -0.4301087 -0.40930772 -0.22446603 1.1544328 -0.9874137 1.7336338 1.53376 -0.14700033 2.3210626 -0.08762093 -1.386277 1.425216 0.17781158 2.2198665 2.0073135 -3.5131035 0.60809296 0.4571582 -0.93737125 -0.69725 -0.34299976 -2.6851683 1.5841728 0.06276414 2.7237082 2.1098995 1.200357 1.5930489 0.736983 0.3498621 -0.14591448 1.4181639 0.058035597 1.492696 0.45762554 -3.1231344 -1.4162564 1.8553891 -2.0166452 -1.2337703 1.6254683 -0.1870768 -3.0444517 -1.902813 -0.09097504 0.09296638 2.4947693 1.6003958 0.1159397 0.6214314 0.13811634 -0.24262384 0.6686398 -0.13652259 -0.18264604 1.2866132 0.016667187 0.552902 -0.15666234 -1.4497993 0.11810776 -0.9699762 1.5350348 0.30181575 -0.47759068 0.22307047 0.7695908 1.004432 2.1247122 -2.6985059 1.0306268 1.0834606 -0.6581669 -1.086532 -0.74281764 -1.8518631 -1.986663 1.3959453 1.8576467 -1.4765671 -1.1134496 0.43468738 -0.9807992 -0.011002488 0.92002285 -1.341399 0.76351905 -1.8779014 1.6545726 -0.003816247 -0.3089897 1.5738347 0.72755384 -1.235264	Manganese(II) chloride dihydrate is a hydrate that is the dihydrate form of manganese(II) chloride. It has a role as a MRI contrast agent and a nutraceutical. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.
70678649	-3.5619962 5.910929 2.7685945 0.028684124 0.82137847 -20.82657 1.5664139 -0.23620811 11.028966 5.0449023 1.6594878 -5.555636 -8.883342 6.1492114 6.3147964 -3.8373911 4.1428456 -8.344723 -22.705595 11.588226 -7.2147913 -14.294716 -9.951456 -5.5454025 -7.5081196 0.6067221 2.3579135 6.5605392 -1.0137893 -4.847848 1.1187688 -1.7609595 2.3609538 9.751909 14.1584425 1.8550816 -5.634729 10.093398 1.678676 -0.66058403 -9.333148 4.2325263 -0.069827735 2.5913527 -4.175282 -0.35652635 0.8694677 5.354546 -2.0893455 20.28617 6.6390567 -1.4476494 11.1633 3.1537666 12.508846 1.6294987 -5.446351 9.672392 -3.9918394 -3.5457938 5.3946486 -6.8439155 1.0680993 5.004197 -7.8601036 0.6894971 4.7325287 3.746321 0.1622309 -5.824785 1.8249465 3.260951 -8.417078 3.2255366 -0.7486409 -7.2856574 -16.650045 11.523305 1.3788822 4.0507255 -7.143829 -7.419113 -5.108288 3.4407763 4.73762 -2.748903 5.8826103 3.2846615 8.471367 -2.4166522 -0.8844249 -0.25857288 -2.0986645 4.616808 -1.3198137 -4.179668 10.485146 1.1862694 -0.8188435 -2.209768 6.1482973 0.101317294 -13.768767 0.18876794 8.32995 3.1311107 -2.8529646 0.3078953 2.3928275 4.578968 -10.315782 5.480074 3.871709 -2.5714118 12.712239 -8.253372 -3.2256982 6.0158825 8.032173 10.153554 9.330854 3.311413 -11.258674 -5.8690796 7.6589727 -16.488935 16.033274 6.512187 -10.64533 8.022061 0.8155121 3.6641464 -10.8502035 16.302765 18.056465 3.4988196 6.4799924 -4.037985 14.938265 12.469202 -8.677965 -0.44192046 3.2666614 3.646247 21.99464 -7.04296 -8.143578 15.333701 -10.990015 1.2709441 8.837814 1.6720302 -6.634181 2.0103781 0.60324585 5.4126697 16.963448 8.257058 18.36483 -3.405467 -16.499063 0.97390956 -9.668663 0.79712844 4.954399 -2.8747773 25.445007 6.2326827 -11.798245 -0.62480855 9.161983 11.001632 8.68073 -1.7040877 -3.3382373 1.1322132 14.093373 13.960262 -2.9838634 -2.4100952 -9.47703 4.8462987 -9.385932 0.89652246 1.6969128 -1.5889964 2.6628728 -6.5640244 4.270587 -0.33992043 7.3810225 6.0397143 3.9596443 6.9756556 0.68399185 5.1025515 3.999264 1.4074025 1.3334116 1.5692828 -0.76605844 -4.3367176 7.018316 13.179095 5.176787 0.4978742 -1.5661497 1.3550591 0.6974194 8.960624 0.4789409 -2.3276467 -7.29016 -3.123148 -3.6278498 7.7040496 -2.2654362 -1.2182559 3.409968 -5.8105893 -3.4645436 -0.39879808 -2.8548207 9.536886 -3.631032 -9.870067 -8.095727 5.171029 4.5042567 5.5272703 0.18521391 4.5562944 2.216634 2.3660872 -2.2118273 1.0887033 10.550274 -0.55372816 -14.496663 -5.8643074 -2.6078687 -1.2754092 -0.57823414 -1.7943236 6.36918 2.3679671 3.5877435 -7.2920856 -3.566901 -2.2455547 2.8789153 4.238325 -5.1620636 4.9096146 3.9792545 6.6887865 0.5201148 -13.629632 -5.342365 3.224412 -5.5178638 -6.5738935 3.1990833 -0.7241985 1.1305039 -5.516181 5.8473086 6.20364 8.642069 -0.82029206 1.1332686 -0.44274488 0.7382648 3.5606444 15.3277855 11.980459 -1.3158805 -6.981788 8.086526 4.840343 -1.6699679 -2.323447 1.8694721 2.3117676 11.608897 -10.047567 -3.2141995 -3.4172955 12.826705 3.7810767 7.5196166 -7.386113 17.365187 -2.3667264 3.336429 -14.347432 -2.8195872 -3.41456 9.472031 4.061036	Beta-D-Galp4S-(1->4)-beta-D-GlcpNAc is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 4-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
90659878	7.0312467 13.909281 5.1771474 -8.465195 -1.3006587 -11.456184 -6.7523947 5.4281464 -8.413702 9.245873 18.131546 -8.259084 4.236516 -0.93686783 0.107841656 -5.679758 2.3224792 7.9707546 -15.834038 3.2174568 -7.3874683 -5.6212263 -2.7824903 -13.080648 -8.483264 7.0896597 2.4242291 13.510267 -7.4294 -10.07701 -0.69243085 -9.479734 -6.0981474 7.1291857 17.062098 9.1058855 -0.44312844 14.058792 -0.81436574 7.917572 -1.4108169 -11.263692 -3.7621624 -5.293943 -11.924009 4.7702155 1.274168 3.328114 -4.9547997 5.7008867 15.861278 6.1660657 10.5501995 8.0704565 7.385951 -8.485761 0.4816652 -0.051366463 -3.4965823 -5.816164 1.2134271 -13.173794 1.8447353 16.194613 2.7768211 2.4915676 5.0802655 -3.3203616 9.110417 -8.1123905 4.1517143 0.7405983 -8.682445 2.964633 -4.1901803 4.5618186 -7.828408 9.878469 4.7882576 6.403835 -6.852667 -2.1379542 2.2228336 10.991269 2.5912015 -2.6811504 3.6714792 6.2122145 14.398017 -8.115522 1.5229154 4.3768463 8.574375 -3.4550605 -5.995617 1.232163 3.872408 -0.8503135 4.395734 5.0576863 8.134809 4.019704 -8.337165 -3.3686087 -11.529182 3.2618356 0.24078143 -1.5697501 4.875354 11.0899725 -6.800688 -1.6496234 -14.569136 -3.4421957 3.665619 3.8503819 -9.056975 6.240447 10.896034 9.779474 19.426165 0.31776115 -3.7075946 -0.48454228 10.963149 -24.30097 14.974337 20.202175 -3.4608908 13.620105 14.347992 -7.611703 -8.402888 6.0766697 13.0108795 -3.6119862 5.4335628 0.5937727 18.543898 4.7232804 -4.31173 -1.65797 2.1707637 8.259414 16.38442 -20.94691 -1.6874244 16.688864 -11.219084 0.4679464 1.7582179 1.3238008 -15.455643 0.55972993 -2.1183987 4.009623 5.6246734 14.692022 19.625195 -4.074031 -16.218075 6.9878454 -5.0840154 -9.018778 12.647955 -3.3946373 8.510997 11.586618 -10.205835 9.582564 4.223696 12.39115 0.29940227 0.8311437 -1.3764174 0.2499106 19.737858 6.1430387 -7.1979713 -11.737819 2.1003702 4.2781262 -7.697598 0.40813756 8.920124 2.7810972 -3.491707 -0.22606385 6.879282 9.295478 3.9136949 18.873695 0.71501833 -2.632055 -0.76652527 5.5018787 6.9972525 5.985601 4.417517 2.7901697 -7.2370653 0.6841548 4.654206 4.379381 5.329665 -4.6352496 1.6884848 -3.7303448 4.271658 2.102627 -5.2534127 0.16617471 6.160566 -10.183703 1.6363853 -2.3297606 -1.5930732 -6.2197957 13.147158 -4.2004347 -4.887829 11.489576 -7.9082813 5.9686103 -23.496422 2.8270974 -9.822947 -1.3906063 -7.370353 7.8495646 5.0995526 6.5011406 -3.6396942 -8.514566 5.746774 -1.1216792 16.502234 -4.1343174 -9.4102745 -5.844524 0.97914 -0.6037945 2.7778032 -6.246613 5.056525 3.5294619 -3.4170752 1.5303257 -4.752127 15.261344 11.21194 2.8668609 0.08304079 2.3270073 3.7724583 -4.965348 11.1981535 -10.5489645 -7.780366 -5.2432914 7.053733 -6.717401 -1.2734686 -6.8150625 7.1684966 1.3189242 6.618136 -4.4969544 13.207028 -5.749637 -5.7976804 -0.2944383 2.5350707 1.7401972 5.1443214 17.596916 -0.658304 -4.382259 8.5037365 -4.227388 -5.2579055 3.0874767 -8.673438 0.71350926 13.509906 6.717733 2.3546207 -6.418233 9.276248 6.994495 11.815454 2.8726728 9.70856 -5.0972357 6.8817897 -5.0410724 -0.49069452 1.8847921 4.4988146 5.2921605	1-arachidonoyl-sn-glycero-3-phospho-L-serine(1-) is an 1-acyl-sn-glycero-3-phosphoserine(1-) in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-L-serine.
5283574	3.6928804 6.7273383 4.1331944 -14.165213 4.2138324 -8.722048 -4.535745 10.453983 -10.45427 5.3524175 9.662809 -15.818028 0.9993969 -6.8441095 -3.9559538 -7.218261 -4.337038 8.611067 -15.526377 -1.3867812 -11.198365 -7.5788307 0.004515618 -23.491135 -3.297883 14.532152 1.7785293 12.358021 -10.019948 -9.879644 2.9464693 -9.505913 -1.705569 10.498256 10.987491 10.664681 -10.298698 24.917805 -4.7468305 13.556505 -4.720917 -17.235762 -0.90379834 -3.4084487 -17.26498 -0.8009051 -5.390761 7.1193814 -1.3089052 13.336248 11.9895935 6.8821583 10.2297735 9.760591 8.83816 -12.656881 4.7772207 -1.4404188 1.1365998 -5.493034 -3.580136 -19.419693 4.523278 21.95439 10.888537 1.1469954 -1.1293794 -2.4300404 3.851868 -2.7326634 -1.7581835 -3.6255567 -7.6714745 10.475269 -4.5192494 0.52259266 -1.0131226 9.4314165 1.505408 1.9856972 -13.455997 -4.011353 0.955692 12.724145 4.862358 -1.4898307 7.4767632 6.0346723 21.880281 -9.198457 4.981694 11.37954 8.636738 -1.803329 2.941785 -0.5744263 1.7737188 0.6480257 8.617352 14.354962 9.552703 9.297992 -8.961276 -1.5483719 -14.282221 8.238416 2.1354208 5.322625 5.993179 16.05794 -9.094784 9.737703 -13.474976 -3.2177339 3.5217724 -3.447254 -2.9386573 7.66169 10.700807 17.203398 19.658388 8.148828 -14.216282 -1.0380383 6.3985023 -23.713476 12.062176 19.12149 2.6175752 10.098548 20.267578 -10.949038 -7.0118556 8.640863 11.912411 -5.226426 7.5326886 4.7992687 24.548277 -2.815521 -12.514081 1.9598681 2.1955912 9.485868 20.06391 -26.221907 -9.1314535 19.210243 -14.396902 3.035659 6.14325 -0.16496663 -11.483743 6.065849 -9.937399 5.9989247 11.054783 18.140305 25.725304 -1.0204619 -17.051147 2.840914 -11.104351 -13.611104 13.512468 2.8110135 11.432766 15.1945 -7.8972673 13.508188 6.8636775 16.29411 -2.5558925 0.6840972 -5.23635 -1.5445894 25.000181 11.341427 -23.87722 -25.423267 2.055348 2.1337278 -8.502201 4.3364058 13.4395075 8.267846 -2.47174 0.995712 10.272332 16.93314 4.7371416 21.919884 -6.63791 -1.3298516 -1.1711831 2.592977 0.7171334 12.949725 9.408985 2.2958226 -11.427999 -2.0851073 6.546671 6.7504573 3.216784 -14.690164 0.9012729 1.3295975 -0.22694136 1.4240696 -6.493557 -2.0935907 9.390894 -15.536144 -0.159244 -0.018066466 -14.136938 -2.7062907 14.899779 -7.1568484 -5.9971294 10.232218 -8.457395 8.653343 -31.511599 3.6230965 -8.975736 0.90806335 -12.842754 14.306601 -1.0571973 2.4793477 -11.301968 -7.570904 1.8081291 0.38747913 19.052443 2.2328043 -7.899579 3.1983523 -1.1368155 -6.6078677 6.5213523 -4.5963855 7.906372 6.6257334 4.5367017 -5.734762 -7.554347 13.447831 10.945953 -1.4066094 -1.9138091 4.677619 2.411348 -6.686231 10.606672 -13.249762 -12.301409 -7.326354 2.8974917 -10.510159 -0.96706784 -7.275973 10.145801 -0.4218238 1.2390265 -11.44219 14.770763 -6.2312655 -8.987542 -7.2951407 1.298459 3.7834933 2.44799 19.125952 -8.215524 -7.875362 12.754859 -7.120177 -9.455649 -1.7980404 -4.478505 -3.9585433 16.834076 6.869002 2.3445125 0.02628982 12.216477 9.790078 15.651153 3.9710054 11.715053 -1.1116178 5.65671 -14.82283 9.479775 -0.7482567 8.412554 9.681383	N-eicosanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as eicosanoyl It has a role as a mouse metabolite. It derives from an icosanoic acid.
118797913	0.7274435 11.64898 0.43794298 -4.2370515 4.907573 -16.123299 -4.7569995 9.31435 5.26384 6.164211 6.164517 -13.844599 -3.465495 8.091089 3.4537084 -3.4442866 1.3764546 -2.279802 -22.08654 8.003381 -10.757851 -9.461332 -13.19537 -7.5919194 -8.661495 3.6485453 -1.6563524 6.899256 -1.3479875 -10.119374 2.6595562 1.2781932 4.0405397 6.581668 12.791692 2.3461125 -0.795432 10.366738 3.669537 -0.17075914 -8.103287 0.6230709 -3.505492 -2.0587273 -10.12906 0.2897495 1.9135522 2.1356335 -0.8901646 8.3775835 9.371324 -1.4639268 5.1041355 5.858074 9.161892 -3.4710531 -0.08901842 -1.1436188 -4.4908195 -6.675719 0.28962943 -6.7361383 6.5979223 7.089874 -5.928417 1.4526577 2.267685 3.0091019 0.2028466 2.15215 0.88670564 2.1256518 -10.194493 2.978338 -2.4060805 1.194334 -8.843118 8.377557 2.3625236 5.580968 -5.6837764 -5.9233613 0.57075983 6.8629436 0.80245554 -1.1326684 7.7551403 3.8292866 8.527783 -7.1010036 -2.6004293 -2.4754565 2.690732 0.17134137 -2.6159585 -0.98724467 5.6264043 -1.7869071 -0.3461559 0.39851305 4.418174 3.1807775 -9.868118 -0.111400396 2.6383026 -1.268331 3.8548572 0.70568687 2.3314803 9.284685 -7.776322 0.09980926 -4.6278005 -3.4847877 10.826998 -4.1883855 0.55474883 2.9845963 11.491636 9.288512 10.498711 -0.73587143 -17.601501 -0.7704952 7.405922 -11.3529625 18.4028 8.700284 -3.981899 8.126204 6.594323 2.1567645 -10.173275 11.387605 18.603561 1.3358719 3.6731672 -1.7736605 16.173162 8.932808 0.10964672 -2.1116886 4.8647523 8.579136 16.814106 -10.444038 -6.382135 16.369333 -14.7218275 2.215198 11.079467 -0.5080001 -15.2388 1.9311465 -3.7194505 4.0746813 14.746589 10.801165 12.884087 -5.75634 -7.33532 -1.0843315 -12.78246 -5.6705813 4.6378865 -9.504648 22.584719 6.813021 -5.0725827 -1.2610542 2.7572093 2.0333529 9.706665 -5.558432 2.0098898 -2.283548 11.4706545 2.771858 -1.0364183 -2.6679425 -0.46235606 -1.3754146 -3.6743317 -3.8086696 11.388315 0.48929888 -0.7671189 -4.266221 1.8615465 -2.2886832 13.076322 4.287893 0.22105385 -2.3637016 -4.330892 4.138594 -1.8697312 -2.7240262 0.15816158 -2.5963588 -2.294004 -5.2712836 6.4571843 9.32176 3.25582 0.77687293 2.583421 -4.9859633 7.2653365 7.668056 2.1060793 4.0263095 -0.4949661 4.9553604 0.024448484 8.678995 -0.8816993 5.469702 5.322459 -3.696708 -2.2636247 -10.738777 -5.970701 4.5425086 -10.609431 -6.490406 -4.970097 -3.2192757 1.1262219 -1.3065516 -1.9320503 7.02788 -3.0207403 -1.6868947 -0.97765726 2.1875834 10.210343 -0.72506166 -2.3784528 -3.2889972 0.98595285 -5.579431 -3.5999413 -0.80844975 5.902005 -1.1469249 0.8998196 -6.143747 -2.9112542 -1.8544912 7.6002855 5.2477813 2.6715205 2.0619912 0.012800336 6.947417 1.3811215 -15.224737 -4.2235217 -2.2778199 -4.2319975 -5.3978252 -0.4651659 2.4110067 2.5920715 -2.3919144 4.5880365 2.5530393 3.3021424 -0.8599587 -0.93782353 4.1058946 6.317631 -0.5932157 14.570922 3.4440176 1.8343667 -6.094678 0.42331454 1.5266402 0.08913663 -6.1547704 -1.1665531 -0.3592927 7.206636 -8.483744 -0.39497197 -4.7833323 4.9872594 -3.647847 8.182278 -2.5564926 9.230724 -4.4173155 1.2016375 -9.589569 -0.9766173 2.2806199 2.4232109 3.9320118	N(6)-(5'-adenylyl)-L-lysine is an L-lysine derivative that is the phosphoramidate obtained by formal condensation of the phosphate group of AMP with the side-chain amino group of L-lysine. It has a role as a Mycoplasma genitalium metabolite. It is a L-lysine derivative, a nucleotide-amino acid and an organic phosphoramidate. It derives from an adenosine 5'-monophosphate.
117705	-3.5398676 4.2614374 1.1475772 -1.7771034 1.2598323 -13.176276 -2.8221936 2.743262 2.8119721 2.774045 2.0488377 -6.7197847 -3.587412 8.573948 5.7180386 -1.050923 3.6894708 -3.2735493 -16.807884 6.716962 -6.4737678 -6.809828 -3.2107027 -6.979602 -2.5161805 1.0072738 -1.7099631 6.8519235 -0.5841617 -3.7585516 0.3032919 -1.002367 4.4308906 5.0410557 6.3308835 1.7737592 -1.4417421 4.955286 1.4838276 -0.7513298 -6.327218 1.858631 -1.342809 -3.3058496 -0.5570724 -1.342177 5.3446236 0.41599256 -0.29612842 11.033039 6.328532 -1.4672037 6.121677 2.4532907 4.598228 -0.51760864 -5.2025156 0.5019601 -3.980737 -0.5344726 -0.7926569 -1.935091 -1.1116072 0.74599254 -2.716579 0.077293344 0.88292396 0.33803084 -1.9435602 -1.0137731 1.2091426 3.5225146 -3.204808 3.342412 -1.5922728 -3.5241606 -8.647485 8.241081 4.483728 3.8790402 -0.67866856 -5.112872 -1.7480805 -0.75639915 1.3246022 -1.5525428 4.403469 -0.0025669634 7.2513747 -3.514842 -0.87389356 -5.682238 -1.3921512 0.35427403 1.0701897 -1.5784979 3.2829323 1.4311202 -3.341255 -0.6403745 1.1721601 -2.5762577 -8.406772 -1.51135 6.024077 2.7637448 0.24780843 -2.3201635 2.4850597 2.3670788 -5.2945666 0.2563943 0.059378654 -2.1850045 10.778302 -6.1659155 -0.16849908 1.8314602 6.257007 6.5087852 5.2546806 -0.017956391 -8.595457 -2.8465621 7.20131 -11.798953 8.052128 7.35968 -6.3687277 4.08065 2.0077748 1.2222264 -9.025692 4.9163465 13.41694 5.678065 1.162073 -5.603041 6.1612134 8.827412 -6.045967 -0.19866025 1.704434 4.344184 15.2005415 -5.4700756 -4.200667 6.8011446 -9.4142275 2.415993 10.067606 -2.2842283 -12.393446 1.8946483 -1.798782 3.1467583 9.464491 2.8086872 6.8668423 -6.1670647 -6.1969 -0.760519 -5.371359 -1.9261521 6.6061788 -2.6737628 16.007378 4.638033 -4.5094233 -2.212017 3.2174144 3.1143172 7.5549035 -3.6397548 2.6463683 -2.0881739 6.605514 3.3610473 -4.6700134 0.96647 0.067906275 0.9165484 -7.3727794 -1.5771267 3.6932042 -1.9250242 -2.8893218 -2.3870955 -1.1705614 -0.34307724 8.054588 -0.52168834 0.44941986 2.4677064 -4.831133 1.7495384 2.581337 -0.08436368 -0.70459515 -0.7154188 2.5284889 -7.009009 5.068577 5.955119 2.3121347 0.3739348 -3.047158 -1.14288 3.251305 5.42035 -1.7301799 4.328933 -2.8286753 0.12892793 2.0944977 4.394931 -1.9546895 2.7118053 1.5519009 -4.9403577 1.8427347 -7.5115886 -4.7083654 1.545902 -5.288502 -3.7465851 0.6779932 -1.0710046 4.456909 -1.9818933 2.3847144 6.992404 3.225903 -0.475267 -3.7249093 -0.5863076 3.480838 1.141167 -3.4472241 -2.410755 -0.5139752 -5.6154294 -2.5102627 -0.033828158 3.2121797 0.38555208 3.2138975 -2.3759797 -4.2236857 1.5447042 2.333392 5.4554596 1.5270689 1.5757995 -0.35543072 4.470273 2.0929015 -9.835984 -1.6168963 -2.689108 -4.580348 -3.5085397 -1.2867627 2.6482797 -5.1418796 -1.9916645 1.1099036 2.0916057 4.129655 2.4884107 2.4801931 -1.9121975 0.9166431 7.6114135 14.077005 3.6128955 2.3105443 0.9007671 2.860117 1.2946907 -4.2707944 -7.987422 -3.7786317 3.4150376 6.1295953 -6.291998 0.25028554 -4.109468 8.534748 1.4378086 1.7774533 -0.8818369 12.090721 -2.9743042 3.8662803 -7.9566445 0.6223365 -1.2835737 4.8552065 3.459476	6-bromo-2-naphthyl alpha-D-galactoside is an alpha-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an alpha-D-galactoside and an organobromine compound. It derives from a 6-bromo-2-naphthol.
47528	0.14991823 5.6720963 0.18812233 -3.9767456 1.9483825 -5.1928988 -4.854595 3.9741516 -1.5562365 3.076633 5.4998236 -3.0012589 0.91219336 0.16166773 1.9258215 -2.2579 -0.9899075 0.53333914 -5.6771436 3.0330324 -5.2111683 -2.8912673 -1.352979 -5.27746 -2.903933 0.4082301 0.34226993 4.3759146 -2.7325475 -4.184472 -1.4251162 -2.397843 1.3032202 2.9363174 0.47583276 3.9290252 1.8989844 5.038979 0.09034784 2.4718828 -3.9674342 -0.47289142 0.09138602 -0.36847562 -2.873952 -0.21025145 4.579612 -2.5305073 -2.8306468 1.4146928 6.0252957 -0.48294717 3.1396098 2.5366488 1.291588 -1.9478197 0.72879714 -1.3951819 -3.8386548 -0.48736686 1.5402105 -1.4654893 1.6655817 0.8114282 0.06885737 1.5615965 1.9285511 -0.50546443 0.3994162 1.002711 -0.07078281 0.401651 -1.656916 2.0881913 -2.4066916 -0.4375431 -3.1547852 1.5606724 3.9660728 2.2773924 -1.3368868 -4.1239157 -0.52439904 0.24354976 0.3453902 -2.8199623 0.02538748 0.97212464 4.6081767 0.9805367 -2.125042 -1.2813457 -0.18223372 1.9275919 -1.1713332 -0.39367956 2.0676577 -2.441064 -2.2575862 0.19656591 -0.5937121 1.5276581 -1.919502 -2.7019997 -1.2221587 -0.08155264 0.09252482 -3.5726926 1.7111874 2.8143551 -4.488592 -2.5542917 -2.5924046 0.01001966 3.4717333 -1.2569942 -1.0223737 1.3743682 0.84215516 3.5866966 3.4018292 -1.634704 -4.6091805 -3.2445302 4.4815736 -4.8657045 5.445279 4.285929 0.6410744 1.946252 2.1989944 -1.9085065 -4.5694556 3.5255418 2.3390703 2.281861 0.017898103 -5.1515408 4.756501 2.6640818 1.2173586 -0.5303011 -0.1276424 3.5718803 6.439565 -6.158491 -0.09094001 5.309887 -4.233226 0.72771245 5.048491 -1.7147834 -3.3729424 -0.70643246 -0.15215106 0.79574275 3.4521182 1.2428491 2.3277194 -2.5435956 -3.2534893 -0.41914886 -4.2083297 -1.4047363 3.5278983 -4.205544 6.694386 3.1103127 -5.2632217 -2.301656 1.260956 0.032549948 3.970001 -2.0000818 2.8676574 -2.4935217 6.5202 2.6523972 -3.882855 -2.4730642 3.0576522 -0.44983548 -3.8112388 -0.5025277 2.4395723 2.4146736 -3.8694 2.3778422 -0.20964098 0.87979513 6.018844 2.5751934 -0.94492376 -0.9358874 -5.399163 -1.3478152 2.4067776 0.09800561 -0.13037026 -1.1247892 -3.4431155 -5.196773 2.2254298 4.724954 -0.7633773 0.65682167 1.8506094 0.63936234 3.9263039 4.8385963 -1.5069544 2.617279 1.00421 1.1057936 2.0966332 0.21216524 -2.6760993 0.88203835 -0.052904785 0.031818077 1.9005542 -2.313122 -5.1738987 -1.0544952 -3.7882373 -0.23024617 5.1284895 -1.858429 0.9010949 -2.4230118 -1.691258 5.292078 -0.20310786 -1.3252382 1.0971758 2.4077475 -0.9299509 1.0665933 1.1181809 0.95254743 2.8307188 -1.978134 -2.6138735 -0.028958945 1.8547633 -1.7376714 5.177581 0.45982325 -4.1679587 2.3708336 2.7853985 4.0701356 4.82034 -1.7215078 -5.162372 -0.4509353 3.6651144 -4.5629787 0.3071293 -4.3306656 1.4381633 -2.1110766 -1.0582714 0.77443284 -0.9290281 -1.9422109 -1.3944366 2.0088835 2.951975 1.6514887 0.6218775 0.47913894 4.7610908 5.3219466 8.393379 -3.1405995 2.492987 -0.43381843 0.13882181 0.74289656 -3.5220487 -3.364621 -3.0117092 2.7374094 5.1787834 -1.9136686 2.0599682 -1.3696189 1.2025863 -1.3038669 6.5021453 1.9571804 2.7990866 -2.689969 3.5784342 -2.780717 0.49288 0.6263604 2.531716 2.5741847	Nicorandil is a pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has a role as a vasodilator agent and a potassium channel opener. It is a pyridinecarboxamide and a nitrate ester. It derives from a nicotinamide.
445896	-1.562234 6.2585125 0.484726 -4.3942375 0.5396232 -7.9196696 -6.005333 0.7320546 -4.402561 0.47430706 6.365525 -4.61986 -0.56939894 0.4456583 -0.31243485 -0.286793 -0.48999178 -0.060938172 -9.479601 3.854601 -6.932045 -3.5944948 -1.16231 -4.621391 -1.6873753 1.0471858 -0.0743802 3.9511492 -0.5592395 -4.1778193 0.17745927 -4.219232 2.07766 4.9582763 1.6816661 5.1439257 0.65743136 2.828917 0.2888376 2.7620778 -3.5568075 -1.4662224 0.5045905 -2.6215732 -3.872151 -1.5457352 3.5059292 -1.0625371 -2.5212393 3.7684348 4.9649014 2.1855776 2.8701067 0.9564038 1.3570331 1.3043224 0.14312749 -0.41747215 -3.3840811 -2.109634 -0.39795554 -1.4992456 4.550312 3.3377204 -2.3554919 2.1216362 3.4179885 1.0597123 -1.2292382 2.4591987 0.05508739 5.572294 -1.7597193 -0.36202127 -2.749343 -0.20275488 -1.9279726 2.926709 4.313651 6.3621707 -1.7731935 -3.6318738 0.12023902 1.8239019 1.3495811 -4.18929 2.3834698 3.3224702 7.940218 0.52075803 -0.6719767 -4.8325596 -1.7603931 2.1774333 -1.0636995 3.9355474 -0.97022706 0.6434897 -5.407661 1.2088745 2.6075816 -0.1590516 -4.5446305 -3.6685872 2.1149473 -1.3982524 -1.4575329 1.4082351 0.23569566 2.8401957 -4.080231 -6.26835 -2.9951673 -1.8435924 5.0561366 -2.1662872 0.4250079 2.8288803 0.8119703 2.818675 1.5014968 -1.8851119 -6.506923 -1.1209029 4.3383627 -4.5790663 5.932702 7.4155297 -0.54140395 1.4677422 4.885302 1.230559 -6.3381233 5.3183556 5.8828816 0.2299282 -2.2823668 -2.6648207 5.552236 -0.8491268 -0.25029662 -1.442697 2.9749148 3.3911946 8.827809 -7.5156455 -1.5226125 5.453885 -5.075609 0.049274683 4.8956504 -1.8352413 -5.7029133 1.1778929 -0.3160439 1.0300233 5.77868 1.6635994 1.6222452 -4.148236 -2.1597528 -1.9250224 -3.361556 -3.9608297 3.0907063 -3.4088817 11.558418 2.0005867 -3.339736 -0.44789422 -1.9268212 1.3862021 4.4117155 -2.3847837 1.5561737 -3.127101 7.778665 2.2872562 -5.6567 -5.306991 3.8340232 -0.72400314 -4.6148505 0.054911576 4.321847 2.3204808 -3.2935817 1.223143 2.910926 1.9423944 7.1687856 2.2765362 -0.03708814 -2.241016 -3.328223 0.06578474 3.7652032 -0.30808806 -0.35179904 -1.5927852 -0.061927002 -5.0239596 2.8932776 2.865086 2.7892518 0.023357576 0.6198645 -0.52990866 4.7283244 1.6368183 -0.37717384 3.285027 1.5384227 1.1634959 2.0309758 3.2727122 -4.019626 1.8317801 0.67592806 -1.0655302 2.9989498 -4.399361 -3.5052114 0.9429002 -6.74322 -0.54596573 0.9189507 -2.0840347 -1.3909913 1.506199 2.483035 5.8592176 -1.0057257 -0.7228463 1.3371171 0.43319562 1.5744057 1.190811 -1.9593422 0.878667 1.8299797 -2.7123477 -0.6242875 0.8923633 1.6814662 -2.6932762 0.8407053 -0.18345547 -5.0483127 2.4098558 3.6258044 5.076482 2.1161587 1.577807 -2.4653485 -1.7826123 4.089669 -2.6528747 1.5747788 -2.0109024 0.7915141 -1.8401809 -0.47138304 2.0848331 -1.4652545 -2.0878682 0.93458784 2.1626291 4.2169456 -0.33362392 0.92563003 -0.61123425 -0.69326997 2.734566 10.199946 -1.1115065 1.1384432 1.3821205 -1.5477978 0.6355774 -4.3707223 -3.7231812 -2.0884547 5.4133945 5.1243634 -0.63136303 0.5362755 1.1807368 2.685308 -1.3870666 5.145532 0.3630251 5.7098827 -6.171997 1.6464549 -4.5713477 -0.45297557 2.2294781 2.4723094 1.2905835	Alpha-N-dichloroacetyl-p-aminophenylserinol is a secondary carboxamide resulting from the formal condensation of the amino group of (1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol with the carboxy group of dichloroacetic acid. It is an intermediate used in the biosynthesis pathway of the antibiotic, chloramphenicol. It has a role as a prodrug. It is a secondary carboxamide, a diol, a substituted aniline and an organochlorine compound.
10877230	0.32571253 2.0319703 -0.40960306 -2.250522 -1.7100071 -3.6014757 -1.0712166 1.4436717 -1.6719079 1.8111196 2.4853156 -2.4881728 1.4925048 -0.30196115 0.36207896 -1.5738873 2.4811897 0.69272834 -4.343339 2.06667 -0.7763886 -2.3326414 -0.27651015 -4.478897 -1.7072947 1.13647 1.7345618 4.471443 -2.1470103 -3.4003298 -1.3481387 -1.3080148 0.68930334 3.4575515 3.1822903 3.1479065 0.35244572 3.259716 0.68671376 3.1001427 -0.8559505 0.10138264 -0.19640835 -0.927664 -3.4545076 1.4233612 -0.18092476 0.44911247 -1.3346412 1.4222735 2.229906 1.2970157 1.1705626 2.6878145 0.93104744 -0.36085674 -0.73485994 0.98517907 0.62535805 -1.6887357 0.8315798 -2.3008542 0.6833838 3.4176767 -1.6478744 0.74973786 1.4772159 0.8076185 2.4243693 -1.7371125 2.6424298 1.8466202 -2.7614927 -0.032439303 -1.2856765 -1.0974205 -3.0805497 2.0301352 1.8693693 2.051016 -1.840633 -2.0427804 -0.40306342 2.988873 0.9013246 -1.4190184 -2.8424816 1.0327536 2.345269 -1.4726896 -0.1771837 0.73645866 2.1203208 1.5763284 -0.5339931 -0.28457087 0.2014811 -1.385762 -1.1223406 0.06195455 1.2515545 -0.65489745 -2.6321054 -1.7967898 -1.5645337 1.2132716 -1.5240412 -0.36981416 0.9297657 1.7192943 -0.8815703 -0.057764605 -3.805419 -2.0379355 0.06655884 -0.64069206 -0.8713502 3.2670567 1.0429497 3.5394485 2.6427372 -0.09283939 0.585272 -1.0194865 1.5143316 -3.8072457 3.145146 3.88638 -2.3641565 1.7947618 1.9366395 -1.3931075 -2.9642673 1.1436452 2.9734492 -0.36771888 0.40056625 -0.21085039 6.4062095 1.8956012 -0.5234742 0.37368685 0.26444402 2.301634 3.483187 -6.438966 -2.6512299 2.8628373 -2.1633272 0.29559994 -0.38242307 -1.0548561 -3.6446753 0.89627695 0.7088112 0.6318984 2.189302 2.683341 4.9822865 -1.6447325 -5.3220186 1.5234174 0.044758305 -1.7897443 1.3818539 -1.6372908 3.6406476 3.5376203 -2.3280792 0.99418163 0.588342 2.638733 1.0943236 1.2788162 -0.7228528 0.35117403 4.7803087 2.1105456 -2.2043087 -1.8633614 1.6700553 -1.8239977 -3.622807 0.78126943 2.6766253 1.4458253 -2.7533383 -0.118516035 0.30608624 1.6813844 3.0172086 3.439175 1.4047298 -0.94141775 0.005295165 1.7922698 3.9344754 0.9887427 1.7890444 -0.12979934 -2.2684493 0.74863636 0.95702946 2.0715115 -0.82568383 -1.7086142 1.6045904 -0.7888578 1.89433 0.15558353 -0.37861693 1.7148466 1.4625915 -2.8147595 3.5728707 -1.51754 -1.8417591 -2.6826289 3.044024 -0.5652145 -0.7053436 3.6745946 -3.546517 3.0050898 -4.24879 1.6278472 -1.9101076 2.5127714 -1.3109605 1.5848267 1.1147373 1.19427 -1.6796112 -1.3887651 -0.14225751 -0.28507867 2.515034 -1.0185863 -3.293379 -1.7201993 -0.7856936 -0.05432123 -0.88310313 0.074788585 0.47360435 -0.90976584 -0.47967017 0.036940858 -2.2158482 1.4970385 3.6704874 0.50005877 -1.5261208 0.97145754 0.13167758 -1.3510078 4.052463 -1.6301917 -1.2009469 -2.0845127 0.7479423 -3.0790694 -1.1350853 -0.92057884 -0.77756584 1.1560991 3.113143 -1.1334107 1.6372405 -2.2017348 -1.6010379 0.12438494 2.0742674 2.532021 0.044018652 3.2259707 -1.4188029 -0.2975406 -0.5603646 -1.2089422 -3.5455928 2.6076596 0.93535566 -0.63575876 1.0893183 0.5327437 0.40744996 -0.92421305 2.3816364 1.6823984 3.2282312 -1.2076668 1.5739119 -1.0622404 -0.18546584 -1.790109 0.83251345 -0.0726307 2.8832679 2.084345	2-hexenedioic acid is a hexenedioic acid where the C=C double bond is located at the 2-position. It is a conjugate acid of a hex-2-enedioate.
91855781	-3.6417415 8.872155 5.427512 -0.71228397 0.7687912 -25.33184 2.8865871 -0.7860814 15.269951 5.729505 -0.7721553 -6.820405 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050888 -18.814167 -14.158139 -6.5003915 -10.976693 2.8165488 3.4184933 7.470147 2.0028825 -7.3593216 3.0551584 -2.343244 4.1032 11.104005 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.2795785 -14.058363 4.7865167 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463828 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888317 0.13692938 -4.987327 12.330558 -4.5839424 -3.1429791 5.678321 -9.356169 1.5735581 6.6827927 -7.7801876 -0.2158545 5.515553 5.3411765 -1.6555718 -9.70321 1.2744743 6.075592 -12.320816 5.2357106 0.20912445 -8.515176 -20.865133 13.982515 -1.1725869 2.4864695 -11.0483675 -9.360183 -7.04356 3.5319602 6.787879 -2.5859206 11.884125 3.455969 9.940063 -4.138721 -1.2194475 -0.50835365 -0.63993907 4.344227 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.494349 2.9004598 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570823 10.235925 -0.11029601 5.890707 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.3642783 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139457 20.238844 -16.107197 2.8948712 11.367556 5.1148357 -12.438609 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862486 -5.5214972 -22.964384 1.2551531 -11.084052 -1.084372 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.97272015 16.554815 16.061743 -3.8279228 -2.1670518 -13.540986 2.7911217 -12.452091 0.31195483 1.3533101 -4.830395 4.324677 -10.554863 4.408814 -1.2951686 8.643358 6.6898656 2.9924603 8.533209 0.7398002 9.830165 2.3937423 1.5452788 2.6700692 2.8579867 1.4173589 -1.9017892 6.8841615 16.625664 6.6409173 -1.3276875 -2.8442118 0.7935835 -0.20725232 10.26616 2.808643 -2.8236966 -9.599146 -4.775314 -6.601723 10.438602 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474765 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.687753 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.57032 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291197 -2.8568513 10.682805 3.3170166 1.9003752 -8.680936 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934115 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.2441087 9.2020035 6.911906 12.634853 -2.5598238 1.4023808 1.0362085 1.3544112 1.3557961 19.31789 18.253464 -1.7847242 -8.603496 9.173966 8.298862 0.62770593 -3.561143 2.8585975 0.028368995 12.695849 -11.488305 -7.4234767 -4.991063 15.461267 4.7435975 6.3200526 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911391 -4.5876775 10.7449255 5.0460625	Beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc.
152119	1.019512 2.7234616 0.101688355 0.6887584 0.4629403 -2.1087222 1.4087713 1.6694294 1.0410568 1.6328474 2.5210485 -1.8474338 0.38371456 1.4722317 0.4750166 -0.24265993 0.4994872 -0.33995986 -3.0464795 3.8897297 -1.854516 -0.8280073 -3.5109591 -0.75715506 -1.8898642 0.6402158 -0.093761206 1.024421 -0.39275795 -0.92354125 -0.6674503 0.785409 0.2538346 1.502809 2.132521 0.095730335 0.6067867 1.4456182 0.38977242 -1.0975676 -0.9172952 0.8702575 -1.2162349 0.07282722 -2.1617181 0.5407893 1.2361202 -0.2779998 -0.87280905 -0.65055704 1.9204531 -1.155692 0.12981352 0.82489586 1.8026656 -1.0934985 -0.45407233 -0.04656705 -0.91303617 -0.568449 0.40784276 -0.72174585 1.946843 3.017711 -0.4278631 0.45620382 -1.1763489 -0.021981478 0.41459072 -0.003640294 -0.26371497 0.63433504 -3.2758121 0.7407861 0.55456936 0.6803206 -2.1259668 0.23713414 0.2805416 0.36400637 0.65269995 -0.56500834 -0.48641214 1.0370593 -1.2600923 -0.48295525 2.3674943 0.1443294 1.1081319 -0.70483434 -0.24090749 -0.0041678622 0.30672568 -0.06426654 -0.674249 -0.20224892 2.4613616 -1.331955 1.6225243 0.001824962 1.4059162 1.737585 -1.307467 0.1539376 -0.44540805 -0.48220384 1.3927507 0.037282214 0.5938892 2.8695526 -1.5680554 -0.5596956 -0.36552504 -0.11231983 0.617654 -0.03438641 -0.40312892 -0.24584612 0.29687312 0.66078615 1.3117446 0.14600703 -3.3362074 0.43495667 0.5824682 -1.4784949 2.4843168 1.1165264 0.03132438 2.544526 1.2155925 0.2445605 -2.3801787 1.8751487 2.574838 -1.4715391 2.1856172 -0.07637166 2.359812 1.3472738 -0.015158132 1.0040627 0.90220976 0.6676235 2.437108 -0.7688653 -1.0367545 2.8346548 -1.8030733 1.5233209 1.6027186 0.5426614 -2.9479613 -0.0025868341 -0.41916668 1.0173662 1.553725 1.9937317 1.9066972 -1.0476071 -0.65407264 -0.8640381 -3.4183517 1.0773053 0.6872498 -1.7034291 3.4476967 0.79095376 -1.0373857 -0.23445804 1.0922709 0.3488632 1.1969807 -0.20121235 -0.25728112 -0.0989826 3.4222386 0.99106157 1.0275593 1.1732745 -0.77875626 -0.35573986 0.39651403 0.0035938658 1.6110889 0.08282411 0.46715653 -1.0596765 0.23129557 -1.1338239 2.2438142 1.6935711 -0.15782997 -1.1829721 -0.7071633 1.5821495 1.3918737 -0.044479694 -0.4191842 0.16095063 -0.38852862 -0.8262314 2.951019 1.0687088 1.4197154 -0.10780095 -0.15829933 -0.10602034 1.1517351 2.2788134 0.33541894 0.87432647 0.22335204 0.90598285 0.6011381 1.093121 -0.7346635 2.500887 1.7958993 -0.3196476 -0.8356122 -1.5682497 -0.021069614 1.2782892 -1.6593802 -1.313558 -0.91343343 -0.14412141 0.15053079 -0.5221093 1.0788502 1.4541787 -1.0240425 0.9542019 -0.95285594 -0.14164299 0.59093827 -0.58764863 -0.6451204 -0.44049913 1.4373646 -1.1534663 -0.045278378 -0.73946047 0.69642824 -0.40144706 -0.63963294 -1.4488267 -0.1221295 -0.008858457 0.11318238 0.42881417 1.6477342 0.76467675 0.6747396 1.4551915 -0.61331624 -2.66606 -0.70854014 0.95470196 -0.5125558 -0.36177966 -0.69814056 -0.42281708 0.7357653 -0.41499376 1.8005393 -0.3586954 0.6899736 -0.5947587 -0.050479442 1.0424712 1.8118806 -1.8335598 1.7900362 0.15198988 0.8591521 -1.584291 0.13000172 -0.38345498 1.9703496 -2.1517985 -2.5085838 -0.41081047 1.1524367 -1.7422178 0.79593337 -0.7428887 -0.5183253 -0.43818614 0.18337063 -2.2647204 0.6511201 -1.2656534 -0.059692837 -1.4485323 -1.4019389 1.1676453 1.701878 0.41525543	Dithiophosphoric acid is a phosphorothioic acid that is the phosphoric acid having two of its oxygen atoms replaced by sulfur atoms. It is a conjugate acid of a dithiophosphate(2-).
448825	-0.50656223 2.2343898 -2.2397382 1.0886629 -1.379035 -5.586767 -3.8972151 0.46914494 1.7329566 3.419837 -1.937723 -2.464024 -0.932794 2.7292583 2.627656 0.27620885 1.6644481 -1.198449 -4.8827996 4.2327404 -2.5643535 -5.622009 -2.2505784 -2.5491543 -0.90203553 1.3581362 -0.68695945 1.7168777 -0.7652579 -2.9453533 -0.5916664 -1.1834604 1.7803835 3.861401 3.433247 1.7284031 -1.1449585 2.8540387 -0.16682675 2.5885546 -2.8004723 2.5668807 3.070388 -0.04239872 -0.21303008 -1.0851103 0.72757447 -0.99089265 -2.2310767 3.4522758 4.0044475 -1.8275311 3.1308863 0.31507623 2.5025938 1.1358509 -1.3940079 -0.18182294 -1.0237868 -0.9818563 1.9850086 -3.8031511 -1.0276753 2.913955 -3.0042646 0.07619713 0.19594193 4.761682 -2.1256251 -0.5102196 1.9232162 3.4985256 -4.1608305 -1.3142849 -0.4620551 -2.643389 -2.343453 2.3981013 1.4942622 3.8571537 -1.3584898 -2.2335527 0.7474387 2.1317668 1.7218633 -2.6399007 0.6693222 0.24116519 2.909272 -1.3264285 -0.4767665 0.14573823 0.45218498 1.9644132 -1.109138 -0.47311908 0.16202638 -0.97523326 -3.1773932 -1.7683614 0.8643138 -1.7174013 -4.1467705 -0.1494599 4.303709 -1.1736313 0.80747557 -1.3803774 -1.019921 0.16400492 -0.5861113 -0.056587063 -1.3099558 -0.25838926 4.201072 -2.0342572 2.1127965 1.1401489 3.0394132 2.2233157 2.102505 -1.2716128 -3.4180484 -1.5222014 1.973911 -3.1904452 5.364102 1.7119346 -3.2903323 1.4773104 3.5144987 3.0827544 -3.3367977 2.3836114 6.0571594 1.9594204 0.4961373 0.10100861 3.382657 4.0006638 -0.23168756 -0.84533566 -0.93457687 0.97828394 4.998006 -2.4355729 -1.9805725 2.4971893 -2.424616 1.3338937 2.9990346 -1.8857957 -3.9617157 0.47401252 -0.36733133 1.5305934 5.673999 1.2321811 2.03849 -1.7049053 -3.6016397 -0.51093507 -1.4386133 0.2663195 1.8673236 -2.6863356 5.878286 1.7520257 -4.227721 -1.4612998 0.77191865 1.0105462 3.2398365 0.23107822 1.5182742 0.09190902 1.6666777 2.569449 0.15608492 0.64749634 0.773335 -0.53527117 -3.3296354 -2.1635897 2.129576 -2.1238053 -3.676434 -0.5494373 0.72745097 0.43924275 3.4010122 0.2997602 0.5424176 1.3825306 -1.8528144 0.84657365 2.4268277 -0.34089747 0.73232955 0.29341605 -1.6062763 -3.7928548 1.2444302 3.706689 0.17631257 0.17447126 2.7438464 -2.012371 2.474523 2.624315 0.631074 2.3951526 -0.56177896 -0.5025881 1.0345411 0.8793284 -2.4387953 -0.008775296 1.390029 -4.318255 -0.33264753 -2.1049871 -1.8015937 2.1051514 -2.8376594 -3.16679 -2.195383 0.30952677 0.2599726 -0.7811345 1.7031119 3.571022 0.61998504 -1.407564 -0.35008883 0.7173571 2.8533263 -0.46000075 -1.6284478 -1.9202522 -2.2106805 -1.4273129 -2.1979394 1.7408425 -0.33981872 -3.1352065 0.3145542 -0.63936144 -2.4164221 -3.2721512 2.3639789 1.2319868 -1.6625273 1.9548104 1.9510951 2.1550946 2.5993996 -4.203668 0.9425632 0.1348939 -3.1510806 -1.4274087 -2.4192538 -0.79527384 -2.1395743 -2.0974286 2.6172237 0.35734063 0.06825607 0.9282412 0.43513367 1.6231121 0.09017059 2.1186557 2.168895 -0.7066906 1.1620042 0.16438991 -0.1648129 0.3174887 -1.232643 -0.89794993 1.6624495 0.8643162 1.6747663 -3.6785285 -0.81818813 0.58627576 0.19050296 0.5370088 0.609913 -2.3784943 3.949499 -0.2617567 -0.60627395 -4.820437 2.3739676 -1.5612472 0.66466624 2.8375807	(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have S-configuration. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
53344596	-4.219924 2.4691334 -1.9771467 -1.3622584 -1.0065454 -8.551416 -5.8328643 -2.2471166 0.52046514 3.0682979 8.296854 -7.810038 -0.21077557 15.078653 8.803333 3.5078828 7.3513894 -0.095657796 -13.675619 7.3006506 -3.1450248 -7.093005 0.9548937 -5.5342727 -0.2156336 1.6107764 -1.6745687 11.825197 -1.43674 -1.7882148 2.9916623 -2.1191645 4.079228 5.975194 3.0709171 1.9590249 -0.7619801 3.7420785 -1.3742412 -3.3638427 -2.9588516 3.870419 -0.6390822 -8.386985 5.0749416 -8.306833 7.1028924 -6.0217633 3.7135696 8.942269 6.000017 -3.6094112 5.065807 1.844951 1.3159076 4.631692 -7.4849133 -0.26421198 -3.5395107 -1.8911629 -4.323222 -2.4935718 -4.4346714 6.034473 0.33862963 -5.5123835 2.1211727 3.7026124 -0.25407484 2.7737894 2.2420452 0.9857291 -2.5420966 1.2394807 -1.1734892 -5.5805354 -10.0521 11.41511 8.66916 7.545315 -0.98753166 -3.3059192 -1.1062279 0.802376 2.6079204 -3.4608347 -1.8683164 -6.758103 13.117507 -4.2645655 -2.7523828 -5.0953493 -0.4054188 0.38505042 1.6310928 3.3155956 1.9523417 2.4695623 -2.0353649 -1.7727718 3.4629178 -10.78437 -8.734813 -1.6446395 6.398796 3.356934 -2.3160057 -7.848001 1.5904499 0.8477654 -5.188739 -1.6822294 -2.608611 -1.6362406 9.290006 -5.9534407 1.7610005 -0.48882118 2.9122865 5.36395 5.0494447 1.7488964 -3.723506 -1.0683036 9.9611845 -10.916145 9.067091 4.830469 -7.9776793 4.0694094 1.8720202 1.7007147 -10.44014 1.2818502 12.610614 6.8197107 -0.6590672 -1.6891487 5.4817824 9.494056 -5.8770647 -1.7097561 -3.0628278 3.1669507 7.832923 -7.6033907 -3.1776686 1.0082622 -7.882418 3.4784074 6.387707 -2.3900928 -15.373832 4.2142425 -2.996896 3.5667608 8.693299 0.42574805 1.4688364 -9.122313 -6.624366 1.3934026 -1.5308926 -2.483463 7.0740194 -3.3815813 10.957861 6.9464808 -4.2752366 -4.7547574 0.74465847 3.9509542 5.091679 -0.7983015 0.81689256 -2.3384044 2.3763459 5.0328755 -4.5077324 3.3188567 2.1272717 -1.0317495 -9.422744 -4.5560875 4.783142 -5.6424584 -6.02585 2.5990076 0.21873447 3.2458267 2.9398947 -0.8163711 2.8391657 0.48731628 -4.6052203 -0.09491837 4.183206 -4.28015 0.40508652 -0.014791951 5.6241164 -5.6185217 4.91315 5.153598 0.78615725 -0.58336926 -3.3187742 -0.9287544 3.7119594 2.940642 -1.8315585 4.5027103 -0.20978236 -3.5670784 2.9595723 2.06689 0.26506132 4.749905 -0.75849235 -3.6848211 4.7418575 -8.245475 -3.8483362 0.23853904 -6.043279 -4.645233 4.029112 -1.7519709 0.052486327 -4.442838 5.71666 8.749718 1.960258 -2.7255118 -3.4308383 1.6270397 -2.815295 1.2414062 -2.305454 -4.0757246 -0.80432785 -5.250662 -4.354184 0.09430364 1.5790361 -1.0230255 2.8086936 -0.5052599 -0.2221186 -1.5562375 0.91642886 6.7586617 3.303795 3.350568 -2.1415725 -0.3678089 2.4954457 -7.36857 0.56604636 -2.22054 -3.560674 -4.8432593 -6.0201306 2.166473 -8.629666 0.29642776 -0.69907993 0.9831996 1.3415289 4.493773 2.6509137 -5.6152053 0.4051553 9.544588 8.251733 -4.0888014 4.1017823 4.8000574 2.288758 -0.958565 -12.198156 -6.1660523 -6.6480727 6.7372074 6.9695005 -7.45817 2.3382308 -1.3859913 8.659884 1.5415475 -0.7484676 -0.6483789 8.994913 -2.1975617 1.141589 -6.595525 1.2565207 -4.8872967 2.1878033 5.9802184	(+)-(7'S,8S,8'S)-3',4,4'-trihydroxy-5,5'-dimethoxy-2,7'-cyclolignan is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a methoxy group at position 6, a hydroxy group at position 7 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of tetralins, a member of catechols and a member of guaiacols.
641012	0.045992315 1.940297 0.8352286 -1.6794193 -0.64581424 -1.9965928 -1.2077665 0.20118234 -1.1194859 0.79731715 1.8169804 -2.4530647 -0.8981842 0.21202731 -0.3725142 -0.26678985 -0.14356533 -0.6484141 -3.1564744 1.2233334 -1.8720503 -1.6196002 -0.14181593 -2.0066319 -0.82516134 0.039305884 0.4379168 1.3351817 -0.67950547 -1.4923642 0.8899472 -1.9870121 -1.8061551 1.4462744 2.2462094 1.4268522 -0.8245634 2.2229438 -0.33925363 0.59291553 -0.9678373 -0.70260346 -0.55791426 -0.7330646 -1.4037049 0.009036057 -0.337332 1.4100701 0.19670482 3.3114176 1.1641953 0.76237226 0.9578082 0.7040174 0.37712032 -0.43542698 1.1877165 0.9986254 -0.9411823 -1.4499054 -0.07612677 -2.7926555 1.9663589 2.9177566 0.5279876 -0.25271344 1.3861947 -0.30652565 -0.35672873 0.41326702 -0.53509706 1.0157278 -1.1631715 0.19412208 -0.7539497 0.10417074 -0.5902793 1.7847406 0.48027545 0.5408423 -1.4148033 0.0037807375 0.14293562 1.2831912 1.1618671 -1.0425898 1.6176587 0.7805724 3.483109 -0.29696143 0.28684276 0.042502433 -0.46612668 -0.35060093 0.67527556 1.4337031 -0.24227968 1.1336135 -0.12540221 0.112701915 1.2668802 -0.07361545 -1.6903152 -1.1081978 -0.11536393 0.08469915 -0.8849812 2.084436 -0.2951938 0.9312289 -1.0908072 -1.2008417 -1.6344104 -1.1490866 1.203329 -0.4594701 -1.1186346 1.9189128 1.0677191 1.3175589 1.4897205 1.0308759 -2.018948 -0.03159773 0.6907301 -1.4627464 1.6328714 2.3196037 -0.77333987 0.7651741 1.9990544 0.18827727 -2.107603 1.7791036 2.228931 -0.45813096 0.08782321 0.44485155 3.5923848 0.38078314 -2.2033272 -0.29682913 -0.6154449 1.1317295 2.934984 -3.0579693 -0.5012522 1.8035486 -1.2916777 1.2073394 0.14626834 0.09513322 -3.003722 0.93386006 -0.11674046 0.034339003 1.9266676 2.2140038 2.8754878 -0.9150635 -1.9221113 -0.18861279 -0.99242204 -1.539341 1.4501468 -0.012470721 3.2966034 0.6222718 -1.3618248 1.3812824 0.5800501 2.663877 0.540745 -0.27972966 -1.446305 0.35453886 3.072686 2.808492 -1.6710389 -2.8891869 -0.49537444 -0.086021215 -2.1365182 0.7678841 1.5100596 -0.061316893 -0.30989805 0.5280795 1.2222835 1.2508836 0.64512706 2.4363647 -0.57655865 0.490386 0.70375264 0.4935606 1.3424258 0.7278124 0.17567132 0.27183115 0.6099386 -0.31183815 1.1107218 1.6203227 0.76329786 -0.75871104 -0.40510544 -0.5149322 0.26100004 1.165272 0.5407835 -0.019008972 0.33707035 -0.5801099 -0.5445761 0.79721326 -0.924809 -0.6065547 1.1642 -1.4640722 -0.56026596 0.51764035 0.033925496 2.132799 -3.37644 -0.1411612 -1.1828206 1.5099076 -0.8596258 0.90159297 0.51668555 0.7023592 -0.0769809 -1.1742741 1.3815366 -0.4745137 1.8012881 0.16452186 -1.9878836 -0.9212331 -0.30723056 -0.0505319 1.4751127 -0.7636993 2.6004276 0.6954914 -0.7900277 -0.55243534 -1.0952014 0.89732486 1.4883697 0.9749242 -0.33207524 0.40685785 0.35399878 -1.6153684 1.1298317 -0.91502464 -0.9289235 0.34826326 0.31489432 -1.0776923 0.21292135 -0.5691061 1.1280725 0.4016093 0.96864164 -0.48136577 2.1910827 -0.72482014 0.9241537 -0.8175236 -1.183572 -0.5862926 2.1310833 2.0679548 -0.3448047 -1.0595956 1.3793169 -0.15446618 -1.0633138 0.53158367 0.22337572 0.8452351 2.7101364 -0.27381614 -0.019618616 0.012574792 1.7050647 0.41053763 1.5027382 0.0058327913 2.5849085 -1.9179106 -0.05955206 -3.3538535 -0.72649497 0.03337483 0.5082332 1.5442075	(R)-butane-1,2-diol is a butane-1,2-diol of R-configuration. It is an enantiomer of a (S)-butane-1,2-diol. It derives from a hydride of a butane.
76962957	-0.8113433 5.9389434 -3.3049738 -4.1999154 -3.0595207 -3.726988 -6.174886 3.14893 -0.50603265 1.8130553 5.294275 -6.8708453 1.6222163 8.411013 2.3972323 -3.9359598 1.8778441 1.130123 -9.764977 2.761059 -5.1125965 -4.823739 -0.50527585 -3.9656403 -3.376661 -1.6611294 -1.8911613 5.8819795 -2.6263392 -7.480914 -0.50336474 -3.0323458 0.88232005 6.608523 3.619116 5.4123735 1.4957095 1.3517429 -1.6388379 1.5631151 -1.6876488 2.481881 1.695256 -6.2530756 -3.7686195 -1.7664773 7.0495663 -0.9124185 -1.8757403 2.0811992 8.906885 -1.3977348 3.5603936 5.2792244 -1.708493 -0.13515915 0.02197165 -4.266925 -4.45297 0.4655017 0.8588166 -2.8837934 -1.4037726 3.8058453 -4.8027463 -0.095125616 2.3248212 5.545321 -2.2330635 1.905735 -2.1862967 2.883982 -6.2127423 -4.076301 -2.8592343 -0.22344898 -3.9958777 5.689114 6.2974954 10.075415 2.9373715 -2.7097259 1.7498852 3.8237445 -2.3575675 -0.6153387 1.5461024 -0.5428171 6.4885683 -2.4331832 -4.589774 -5.090033 -2.0960913 0.7265798 -0.11897384 5.8756204 1.885682 2.2894206 -6.4669433 0.2436046 -3.6747532 -7.333334 -4.561166 -1.772316 3.6258805 -1.2439457 1.1724765 -5.08697 -1.9494404 3.325229 -2.3156164 -4.4642196 -5.771479 -3.0496747 7.2714047 -1.2520576 3.9487567 -0.716722 2.7679563 7.04813 4.0515075 -3.4362953 -7.6023946 -1.6109209 8.223152 -6.318808 9.388414 4.6209655 2.5389535 1.9628701 6.511371 -0.6755771 -9.110539 0.65684646 8.424515 3.6023812 -0.49627724 -2.6775122 4.961858 7.899888 -3.1659892 -2.0374777 -5.16929 3.3946033 6.699911 -5.4559712 -3.6893818 2.1825125 -4.9434357 -0.08471326 4.4405336 -2.407598 -15.631969 1.8846751 0.964794 -4.2086926 4.8746176 0.98766357 0.68074965 -8.700946 0.82482946 -0.35664386 -5.9654484 -1.721689 2.2196102 -5.4007416 9.208749 3.4550285 -3.7174335 -3.6669364 -0.8336559 -0.9462096 5.1492586 -0.57562625 1.873452 -5.339283 2.608026 3.1444788 -1.8323476 0.37475035 5.6901774 -1.4627361 -3.2197113 -1.2572267 4.2662725 -2.316871 -8.419723 8.7803 -0.6465019 1.4836866 10.20285 1.9498514 -2.3158007 -4.653215 -3.420937 -3.9685392 3.7813816 -1.2940749 -0.94143206 -1.2398612 0.5854765 -6.3613424 1.8275282 7.038423 -2.7251086 3.6262004 4.61443 -3.6609933 8.236453 4.3187876 0.3037219 6.8123946 2.2134778 4.1678085 7.043388 2.106339 -2.2486157 4.579237 -1.1053092 -0.25876635 3.7440097 -12.860593 -7.2600913 -3.5457158 -9.6279335 -1.5093802 6.619461 -3.5225022 1.7655252 -3.3335412 1.0951059 9.794931 0.828597 -4.629887 1.3389847 -0.03852261 1.6241598 0.19540066 5.028793 -2.0445902 0.74823797 -3.853805 -4.4831004 0.9206963 -0.513494 -3.9245386 4.5426164 3.977168 -4.0870337 -0.37557042 5.078549 3.6151805 3.04214 -1.8284945 -4.858403 2.3348455 3.4225338 -3.107123 3.2870705 -6.013971 -1.2381821 -1.9667253 -7.816008 5.169347 -5.666879 0.12410593 -1.5914588 1.4219277 2.3020134 3.19531 4.434435 -1.5501462 1.722198 10.857225 9.939909 -5.2041235 7.14856 5.2642074 -1.815345 -4.0338483 -5.4987507 -5.963656 -3.2019076 6.9658012 5.0259852 -2.3841944 -0.2217811 -0.18878445 3.8803349 -2.0910275 5.002318 1.8850749 7.7101016 -4.1568 -1.1151152 -6.738941 0.38623264 0.9580305 0.3801237 4.1495605	(R)-imazaquin-ammonium is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazaquin with 1 mol eq. of ammonia. It contains a (R)-imazaquin(1-). It is an enantiomer of a (S)-imazaquin-ammonium.
25111664	3.2662 4.2002726 -1.7050076 -5.375815 -2.0334537 -6.1832438 -4.3776603 3.2497716 0.65901685 6.059161 7.573597 -4.9272842 -0.11757746 7.0672092 4.9132633 -2.9086487 11.357483 0.5482639 -12.924531 4.0490317 -3.749248 -13.687671 -4.989794 -1.5140897 -1.7934296 2.032357 1.774336 10.393078 -2.3543115 -7.6416483 -0.27365118 -3.713565 0.91345847 7.0162354 6.2348514 2.319465 -0.27774024 6.947714 -1.9878078 -1.0954894 -3.991993 3.0970592 8.327591 -7.618163 -3.650003 -2.8099341 3.0361655 -0.99629706 -2.7536716 7.3485103 7.532569 -3.153455 6.848228 3.7016482 -0.14060646 6.3904433 -3.594032 2.6689932 -3.3284662 -1.7888296 8.514053 -4.7328715 -1.7847793 8.699658 -3.8084617 -3.491715 4.2189827 5.291075 0.1207158 -0.098240025 -2.922643 1.2321761 -7.6240616 1.3115592 2.1470165 -3.3452342 -2.3425908 7.759695 6.146257 8.672699 -2.174541 -4.188076 -1.153688 6.8545637 1.5989645 -4.838516 2.4501076 -3.7140412 10.207268 -3.2568285 2.9333878 -1.3890835 -2.1020129 1.5955031 -0.37332416 5.4831433 1.8027061 1.5653926 -8.453471 -3.1074307 0.5239087 -8.068926 -8.341614 -2.2701035 7.4591455 4.1495204 -2.075934 -9.309871 -1.7187283 5.6780214 -8.157872 0.5749495 -0.44280005 -0.17883405 9.200096 -4.105533 1.5580137 -2.0499053 3.4927342 9.110359 3.6279001 -0.3438534 -5.8621154 -1.8772348 11.462121 -11.659958 8.388887 5.0384417 -3.6900437 8.353475 4.0568504 1.0169405 -9.28429 3.7972612 11.95175 3.4474888 0.7466785 0.08110434 8.19155 8.785385 -2.1848357 -2.71869 -0.17979155 4.9102893 6.901116 -7.942633 -6.882045 4.5511646 -7.1882005 -1.0445399 3.268572 -2.901841 -11.68485 2.250537 -1.0212194 -0.5320269 6.9068565 4.7323246 4.7500443 -7.142137 -6.639333 -0.21386714 -5.103053 -4.5450854 0.16377214 -1.8612452 13.5502405 5.909313 -10.453824 -5.4598775 0.7039813 4.9536476 3.8649023 -1.359934 -0.09907487 -3.5927286 3.8247752 4.8020706 -5.4370737 2.1600559 2.3271008 1.0066733 -9.457931 -0.024009392 5.384149 1.0816286 -9.3840475 5.0654335 0.5135031 3.068302 8.837703 2.7357438 0.37656197 -3.6103787 -0.6299044 0.23739319 8.518998 1.0139383 1.8332119 0.72541094 -0.09048604 -5.6816993 3.5800993 7.6814275 -0.24605559 0.3098603 5.0468082 -2.1958027 4.9069495 4.5521255 -0.6874514 5.1356864 -2.4023888 -6.8141236 4.8516574 -0.33919972 -3.5697262 -0.07115962 0.7924823 -0.7544468 4.95255 -6.53841 -5.770104 0.857613 -6.762467 -3.3280365 2.6150932 0.84472775 2.165635 1.1154685 3.0410638 5.9077635 1.8782814 -4.246727 -1.5753968 2.0220287 3.397346 0.50996906 -2.4745243 -9.284912 0.34516925 -0.96345896 -7.425771 1.1703905 -2.090224 -4.447531 0.9097953 1.0040685 -4.6734433 -2.0002909 4.5220504 4.9653196 -1.3633919 0.40088642 -1.627137 3.766527 6.522378 -4.299562 1.0254974 -4.4620132 -4.94024 -4.010121 -4.9126787 3.824834 -4.6913133 -4.1620555 1.0589242 -0.7836374 3.9538739 -0.872196 2.7244263 -0.6107858 -0.87846804 10.161636 9.413745 -0.9332993 1.2574302 6.0134163 -1.0822138 -2.0619543 -10.126646 -4.798163 -2.639843 5.4083796 4.50367 -5.2451153 -5.9441524 1.2587174 9.74572 1.7837446 5.459788 -2.7717614 14.029118 1.9462242 -2.049571 -11.025787 6.9650707 -2.7760978 3.0273416 6.624582	Platensimycin B3 is a polycyclic cage that is the decarboxy derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
6419	0.090279296 2.4544847 -0.5218231 0.16223858 -1.5151734 -0.23413825 -2.131978 -1.6655432 -1.9952995 -0.8165404 4.4072227 0.30675897 0.28809372 -0.9087622 -1.186066 1.9113646 1.5402207 0.32242292 -5.481134 2.3459163 -4.728357 -1.5353594 0.6847819 -0.8317481 -3.2284198 0.99126935 -1.9215367 3.2687626 2.6410685 -0.68460786 -2.5826387 -1.9581789 4.3585167 4.4708524 1.088296 2.9639952 2.9512804 -0.15276231 1.7881473 1.2182468 -2.7426937 -4.965709 0.35988247 -3.1838052 -0.9861598 -0.19062872 2.4442399 -4.7803154 -2.412209 -1.7787372 2.055553 1.357789 3.8824425 0.52279675 3.4229863 6.003858 -2.371693 -0.59775543 -2.7486482 -1.0383378 1.3841116 -0.33213022 2.8882506 4.0403004 0.051466227 1.2469171 2.2962766 1.2859924 0.4669931 1.1404226 0.32098866 4.921543 -0.5034503 -0.9322559 -0.8580141 0.9074605 2.8884797 0.37698767 3.3441358 1.5639179 0.8117568 -0.3233953 1.4651855 -0.13797234 0.06369755 -3.205376 1.4722302 2.8093104 3.8599029 1.6805408 0.6436241 -2.0798814 0.37616986 1.3306774 -3.3766816 3.9185078 -1.451827 1.220118 -1.032024 0.9989413 5.6866574 1.1399707 -1.5982553 -1.6371744 -0.7697057 -0.32475597 -0.19246162 3.6079938 -0.2556761 4.100154 -0.84735566 -3.948063 -0.62057596 -1.9853767 -2.3081303 1.1276464 -1.0684129 0.48942986 -1.0476358 -0.9829919 0.6205338 -4.183654 -2.9082143 -0.90672135 -0.74786544 -1.0379989 2.3388662 0.8629432 0.41283432 1.3888422 1.2707101 -3.4397864 -4.6760807 4.710318 2.7268496 1.5182378 1.6636341 -0.41670436 2.143813 -2.9855819 1.93159 0.4180249 1.7941105 0.56653327 1.2725477 -4.6176724 -2.0671747 4.22526 -1.0727085 -1.3450133 -0.5787075 -1.033562 -0.36025932 0.36334944 1.561366 0.89811796 3.4765642 -0.40945715 -3.91083 0.9051785 1.4556913 -0.46265793 -3.478557 -0.5552312 -2.032632 -2.4826238 6.580389 1.9469302 -2.61915 -0.569623 -1.986063 0.63624215 1.9641654 -2.8725817 2.5570812 -4.0193186 2.6003232 -3.3995926 -0.693393 -0.10076824 1.2943767 1.0959187 -0.64436626 -1.3523804 1.6685163 1.8576401 -3.4954057 2.1736631 0.99789226 -1.2584504 3.5622187 2.40175 0.37160954 -1.7219361 -0.48191956 0.53468436 2.5125468 -3.9883027 -0.96942455 -0.031365037 0.64365804 -1.4734462 2.67804 0.20872317 1.5102898 0.09982875 -1.423737 -1.0214881 0.47185916 -1.0854082 -2.4550948 2.4795332 2.8891249 0.15309529 2.8034194 -0.043372422 -2.2064745 0.36953136 -0.47823924 3.4943838 3.690762 -3.6860814 -0.23195624 -0.19093198 -1.0478826 -1.4827036 -0.1449087 -6.2989874 2.4544492 -0.3341804 3.4025855 2.421137 2.438606 1.4643903 1.613679 0.8952492 1.0636048 0.68783236 -2.2187188 3.2037559 0.20631766 -2.0867884 -0.14942142 2.7106745 -2.1269023 -0.9731422 1.9242235 0.7468756 -5.0936513 -1.7365327 0.09577192 2.4824061 3.3099623 0.29477596 -2.041017 -2.0257902 1.4400022 1.0827637 1.8043834 0.08033341 0.4780591 2.7052495 1.4195619 -0.20478284 -0.19653532 -2.8667762 1.2365113 -0.19217798 2.2218862 -0.047880273 0.11227304 -1.7264191 1.5028731 0.9756143 5.4836364 -3.3928757 -0.0808173 2.1471543 -3.3879273 -0.47296587 -3.5316265 -2.1322155 -4.1461864 1.459752 0.46658796 1.9510739 -1.6387749 -1.0945266 -1.2688782 -0.42734873 1.9987743 2.2725325 -0.7467079 -4.7059684 3.5915396 1.7002518 0.42874485 6.4239182 1.3976154 -2.0517895	Pentachloroethane is a member of the class of chloroethanes that is ethane in which five of the six hydrogens are replaced by chlorines. A non-flammable, high-boiling liquid (b.p. 161-162℃) with relative density 1.67 and an odour resembling that of chloroform, it is used as a solvent for oil and grease, in metal cleaning, and in the separation of coal from impurities. It has a role as a non-polar solvent.
21668242	-0.13034613 0.341096 1.9293354 -1.802502 1.2720985 -0.54705656 -1.5501809 1.8660067 -1.2356777 1.8830056 2.6324072 -1.5431725 0.86989117 -0.63587976 0.21777439 -0.94738305 -1.9035918 1.2992177 -1.6633825 -0.1443635 -2.5243943 -1.1582316 -3.0287993 -3.166948 -0.6658726 2.9779425 -0.1732383 2.0727043 -1.5664425 -0.8893165 0.84650004 -3.1562066 -0.40598044 0.5705906 1.8148327 0.83087426 -0.4349806 3.1601303 -0.3434065 0.70856786 -1.2908373 -4.6852927 -1.033066 -0.43216404 -1.1192071 0.12444037 1.0857383 0.79949695 -0.6807473 2.6613023 2.6604226 -0.5539634 2.9678595 0.9009691 1.8272854 -2.2437654 0.72502255 0.5188205 -0.78378046 -0.07224152 -0.33222762 -1.719698 1.0252552 2.466222 1.8551787 0.6121604 -0.8157625 -1.6846454 0.96001583 0.19401708 -0.31561345 0.2118867 -1.1497078 0.6531424 -0.9655501 0.11030251 -0.42363718 0.6625957 0.4667883 1.8380346 -1.5753419 0.023135573 0.5621126 1.4722699 -0.28868112 -1.7900424 2.332674 0.7794769 2.88777 1.758745 0.5898431 1.1659542 1.0176748 -0.92818 -0.6518594 0.39443725 -0.09454781 0.72557104 1.0159776 0.5077766 1.6889973 1.2277598 -1.7208017 -0.91369975 -1.3139169 0.58769345 0.945273 -0.28172585 1.6634318 1.289981 -0.9264718 -0.79545856 -1.5582407 1.1344802 2.4340615 -0.15945432 0.4487395 -0.5810052 1.5398883 1.1799321 3.5986757 0.6289432 -2.3160396 -0.044060215 0.61604834 -4.3763103 2.2796137 1.739695 0.9158782 1.1451182 2.7378016 -0.8822258 -0.72523195 1.1112843 0.62338924 0.2609648 1.2885864 0.23634104 3.95902 -0.64256895 -2.2257977 0.5057579 1.348824 1.7128875 1.7265921 -3.5164409 0.48111197 2.592747 -2.6602693 1.3523059 0.48276377 1.0060582 -3.1949866 -0.45478755 0.1296119 0.9005387 2.9987297 1.8148649 2.7816153 1.0246276 -1.8249633 0.90570986 -1.2959058 -2.474073 2.4827409 -0.22926408 0.4867145 2.2778933 -1.9764855 2.0154865 1.3422372 2.3773036 -0.6711797 -0.65965384 -0.16875027 -0.9996029 2.6801789 1.365239 -3.3197072 -5.0348654 1.0683258 0.6074659 -0.07943834 -0.59061766 1.3269236 -0.36113048 -0.5190178 0.525312 2.065674 2.4005759 0.8106344 4.4722915 -2.202236 0.9690434 -1.7711954 0.57665634 -1.0859863 1.1819278 2.2318602 0.98738676 -2.020578 -0.53843373 2.217557 1.6388469 -1.0161344 -2.0564194 -0.4304992 1.3515989 0.19724503 1.3065901 -1.8119156 0.054647304 0.8610144 -2.6126807 -1.1370784 -0.7440406 -1.9170628 0.40478382 2.4059896 -1.2178978 0.6532583 0.7398715 -1.0432318 1.3637857 -3.581573 -0.49141496 -0.8915157 -0.10783992 -1.5119209 2.3160293 -1.5369631 0.68132687 -0.73092526 -0.16652921 1.8337764 -1.0887271 2.6192863 0.21341527 0.109669074 2.4628963 0.8919285 0.37495145 1.244449 -0.97957 1.5089492 -0.12827879 -1.1519537 0.5644998 -2.1017404 2.5182567 0.9758641 0.80370665 1.484128 1.6007833 0.13062567 -1.8649435 0.5886613 -4.478528 0.019589484 0.05245188 1.4003465 0.21217687 -0.047317162 -2.4815574 1.2337437 0.3297617 0.23441833 -0.73762673 3.163278 0.73189574 -0.5501585 -0.8300092 -0.06641656 0.6456455 2.194592 -0.6579904 0.5110355 -0.5523656 -0.086456634 -0.33831033 -0.4730898 -1.9130346 -3.2581332 -0.60160905 4.3904777 -0.4231362 -0.42341113 0.57276237 1.9706677 1.4210811 2.7037685 0.68063873 1.4430358 -2.4351287 0.26239806 -2.5626493 -0.29366603 -0.35359094 2.0160959 0.1921201	N-methylputrescinium(2+) is dication of N-methylputrescine arising from protonation of both amino groups; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-methylputrescine.
34230	4.7297807 7.257206 -2.0116463 -4.439161 -8.337186 -12.108641 -9.673789 -2.3967738 7.2794876 11.480271 7.487505 -2.918147 -9.453816 16.833143 3.14631 -0.28023008 17.860846 -3.5298343 -28.402401 11.013554 -7.3906403 -24.790934 -18.777845 1.2329524 -16.289124 4.232697 -1.6469804 21.253666 -0.035394996 -12.958675 6.8582263 -2.9035733 -2.6125538 11.539337 25.457272 -2.597415 -3.9147198 13.233173 -9.729126 -5.161639 -12.821971 11.411181 13.414265 -5.1621394 -3.3435326 -11.349369 0.91053087 -0.062104568 0.55364394 15.925511 9.331509 -10.962309 12.17574 -3.2075744 9.508604 12.096739 -7.9426928 13.266424 -5.9532313 0.41557875 10.866254 -10.194193 -1.643443 27.933857 -7.4511003 -5.169572 8.638624 10.012221 6.396447 -9.398231 -9.447888 5.417141 -15.911736 2.6943474 8.522611 -5.386094 -10.094931 18.323849 3.038847 10.36901 -15.294639 -0.09297781 3.4430022 12.520404 3.6441996 -13.327681 10.340624 -9.501281 22.228395 -8.260675 1.9479437 1.3017396 -4.28504 2.770994 -7.4945965 8.74159 -0.32014424 5.0174046 0.09958246 -8.074978 10.054046 -14.787069 -14.77457 -1.6281763 15.904498 11.247272 -7.208589 -11.592658 -8.630752 13.030629 -8.948112 3.8017933 4.8739247 -3.9798005 21.028286 -13.668143 -2.276509 2.7506707 13.175251 10.970086 2.5885277 7.853255 -9.613452 0.031102717 14.273275 -28.954172 23.494205 7.3934946 -11.906011 14.750138 3.732587 6.3319006 -22.951029 18.160492 27.294556 3.2729123 8.803037 6.338518 18.55675 16.613962 -5.370704 -3.14121 -2.713305 5.4504633 7.3005877 -10.730227 -13.527014 18.29408 -16.144629 -2.053044 -2.759857 2.3634408 -15.756196 6.810906 4.4610434 -2.27293 16.937239 11.925195 15.20381 -10.554037 -18.777643 0.2621249 -10.628472 -7.0468135 -8.122056 -1.9434512 29.611778 12.481583 -17.624632 -4.088571 6.2131352 12.822541 2.844088 1.8168619 -11.952801 -4.2084856 6.7659726 17.522863 -3.7007027 0.5280559 -10.954641 4.0906115 -15.866996 2.351557 5.559901 -2.1825194 -5.8200936 0.5722326 6.284663 2.198006 11.466774 7.5643797 2.3051908 -2.132428 10.375711 1.9914275 10.369204 -1.1778098 6.7779408 8.7869005 5.029266 3.5335648 6.200253 21.21031 7.873366 2.1120152 5.6941204 -1.9919311 2.5779915 8.470901 5.9135747 -7.237396 -8.7677 -14.576356 -0.67873514 6.4544086 4.4843063 -2.3400323 -0.6181787 -1.0988889 3.8354137 -10.562603 -2.8823586 6.7507253 -8.290275 -11.186993 -12.429788 3.9854321 1.290105 9.256842 2.692883 -2.3849587 8.035673 2.0337284 0.82889724 0.41944215 8.789439 3.0520356 -13.42829 -15.83141 -5.3168993 -2.8376393 -11.250128 3.3357995 1.2650036 -4.73392 0.3411454 0.17862841 -7.9655943 -15.292085 10.6562195 2.5667644 -4.7340674 8.790738 4.925793 11.150802 6.766149 -10.62222 -3.5572062 4.9512787 -16.198553 1.8751025 -6.7518463 -1.7932705 -5.8001103 -6.835397 2.2027936 -4.179459 11.406856 -0.81165475 -0.55932266 -7.926376 -2.8197849 2.6133192 18.137327 2.40207 -1.2315218 -2.3682034 -6.876709 -0.6164324 -16.164091 -5.404197 0.5509864 10.149017 2.8093114 -15.302242 -21.753695 -4.492643 18.5815 7.7260833 4.8790894 -11.64754 30.011576 -2.5057554 -7.2661533 -27.262318 1.2849742 -6.8718576 2.2441292 12.205125	Nigericin is a polyether antibiotic which affects ion transport and ATPase activity in mitochondria. It is produced by Streptomyces hygroscopicus. It has a role as an antimicrobial agent, an antibacterial agent, a potassium ionophore and a bacterial metabolite.
54445	2.037185 3.7041712 0.2504773 -0.6966983 -1.0870115 -5.9354033 -1.7477794 -0.6297372 3.118353 1.8128495 -0.1411955 -2.20947 -4.385194 5.4152174 0.59730667 2.4248672 4.5183506 -1.7447336 -7.5455055 5.010907 -3.0761092 -4.5957394 -4.652516 -2.5382235 -3.9849768 1.024147 1.1214428 4.8182387 1.0462124 -0.68899846 1.0369221 -0.039802358 1.2587069 3.9902728 7.1205983 -0.6905484 -0.37892252 2.6580489 -0.8551527 -0.7869623 -5.5929885 0.6366652 2.080142 1.8554912 -0.3722803 0.7934917 0.98209566 0.5906234 -0.69573313 5.2811527 2.7498171 -1.9069645 2.6209195 -1.4853735 2.9118202 1.0723947 -1.0414238 4.254074 -1.7469367 -0.46799502 3.0668507 -2.9620273 0.0026314072 4.020731 -2.1625502 -1.5610323 -0.11335645 2.0922103 -1.1080971 -3.8850036 -0.84154844 1.7664559 -2.5948107 0.4812703 1.9832674 -2.7713022 -3.4677694 6.448469 1.9774497 1.2376698 -3.4596195 -4.5192184 -0.8242761 3.0030704 2.0861082 -3.4251113 4.229449 -0.5141654 4.7029915 -2.8109224 0.5793382 -1.42587 -0.7460195 0.538435 -1.7946973 1.3835077 0.55588186 0.66982055 -1.0170834 -1.9615778 2.7717948 -1.5346667 -5.5374494 -0.75137436 5.596285 1.6716539 -1.5616429 0.40881464 -1.3289264 2.6923473 -2.4933128 0.7340681 3.1133237 -0.10133363 7.3788013 -5.7361984 -1.6210387 2.7886539 5.0495424 2.4360435 1.80781 0.05358863 -4.452852 -0.95391953 2.0024424 -6.4295154 4.9641085 3.643475 -4.746056 3.7365339 -0.4551879 1.7690165 -7.1704793 4.650083 8.599902 1.6668236 3.7884457 -0.44640443 4.5641294 4.955797 -2.1706862 0.44646806 1.8529699 1.1358078 5.9158716 -0.29256374 -4.3537917 6.7922373 -3.4513118 1.6780012 2.7523606 1.9827935 -3.3784077 0.38404083 0.2851092 1.4527612 6.918322 3.1265016 6.233947 -2.5461342 -7.5301924 -0.23594753 -4.8705072 -0.2101767 -2.2148104 -2.6565118 10.529362 2.5923321 -3.7674274 -1.5323708 1.1772255 3.1129084 3.4872556 -0.7485294 -0.09066941 1.0088103 2.3365157 4.889634 -1.7215272 2.5020576 -2.039489 0.92651874 -4.1284027 0.5738966 1.5190022 -2.4818785 2.382157 -3.0757034 -0.007413313 0.56593657 4.2057376 2.0595467 1.8797069 -0.3496409 -0.35404602 4.24935 0.94172406 0.36545545 0.88385105 2.0757294 3.3810663 0.26736808 2.2971823 2.9278793 3.0275621 1.6925192 0.64564544 -0.6768104 0.090095334 4.146055 2.9240713 -0.17040533 -2.8203359 0.12634398 -0.3595836 2.5848138 0.18739358 -2.1687593 -0.8284155 -2.0589385 1.8597823 -2.9185176 -0.07846869 1.364007 -0.7812102 -4.50337 -3.5179539 -0.32305107 1.2687442 0.22088489 1.2114563 -1.1055933 2.1426291 2.0874865 -0.5466852 0.74858415 3.2718084 0.8436425 -2.2386441 -2.8263469 -2.5853915 -2.8522077 -2.6004908 1.4053205 1.4212627 0.4764075 -0.65715635 0.26068172 -1.7010077 -1.8919603 3.3268678 1.8216027 -1.1632932 2.6172378 1.9537598 3.8453934 1.1846908 -5.226244 -2.0874298 0.9599588 -4.093992 -0.91243804 -0.8039215 0.4763336 -1.591552 -1.4909071 1.8003579 -0.17982696 3.6852403 1.2252798 -0.4371807 0.49575365 -1.3243757 0.32127905 6.1732836 2.6657076 -1.155298 -3.8017046 -0.7771076 -0.20873508 -1.1289712 -1.9149721 -0.2775833 -0.3940169 1.9474254 -4.6253667 -3.2758477 -2.2181582 3.1022193 1.0702987 -0.10381642 -3.7863653 8.985094 -1.0572671 0.19735682 -7.142753 0.43627942 -2.2972138 2.484556 2.1976998	Castanospermine is a tetrahydroxyindolizidine alkaloid that consists of octahydroindolizine having four hydroxy substituents located at positions 1, 6, 7 and 8 (the 1S,6S,7R,8R,8aR-diastereomer). It has a role as a metabolite, an anti-HIV-1 agent, an anti-inflammatory agent and an EC 3.2.1.* (glycosidase) inhibitor.
8063	0.35372013 1.3407147 0.022138745 -0.562921 -0.14103445 -0.6583897 -0.9952472 1.3623488 -2.3299701 2.1465268 2.5003374 -1.8594352 1.0523765 0.552457 -0.16668013 -1.2609369 1.2068527 1.0908542 -2.969652 -0.159382 -0.9944531 -0.96982473 0.060216606 -1.9577284 -0.9615657 0.76764935 0.21036291 2.6816623 -1.1155174 -1.9869678 -0.13066511 -1.3406179 -0.5459927 1.8219486 2.7224371 2.2528539 -0.2203426 2.3531399 -0.20968503 1.4890989 0.022289947 -2.2351332 0.021842118 -0.719564 -2.0683563 1.2944881 0.6262328 0.04348877 -0.06548327 1.1659046 1.5611472 0.55279636 1.8227301 0.91274136 0.29895023 -0.96208495 -0.33291948 -0.9494135 -0.31999522 -0.74061894 -0.2687398 -1.832423 0.46780682 3.01092 0.64965224 0.8264368 0.17062777 -0.29915154 1.5392897 -1.4772842 0.45046383 -0.20001498 -1.4318826 0.8400811 -0.2990714 0.45677283 -0.3926033 1.4470537 0.61804205 0.5273092 -1.433736 -0.37456435 0.5317978 1.9842606 -0.098357126 -0.2762155 0.37505573 -0.22807091 2.0063648 -1.4333605 0.5412153 1.9873837 1.4398378 -0.28664362 -0.2228828 -0.110745355 0.3268031 -0.14006399 1.6445495 0.20198405 0.85331154 0.6963633 -1.1860579 -0.168316 -1.7425457 1.2233251 0.30530286 0.09748031 0.72442114 1.3758465 -1.8397202 -0.022285968 -2.717984 -0.9664145 -0.47434735 0.1829433 -0.2768051 1.5554183 1.2717743 2.0257797 2.453863 0.8907548 0.018521138 -0.55041707 0.8349287 -3.6225271 2.0525415 2.0883462 -0.26980156 1.429976 2.6939688 -1.0542595 -1.6626391 1.1129093 1.2172911 -0.5368381 1.0604907 0.2906848 3.1399944 1.3255104 -1.1112335 0.1950376 -0.263286 1.3490942 1.7272562 -2.6783981 -0.86903596 2.0447762 -2.0875826 0.10306165 0.055208445 -0.14005871 -2.745412 0.42225417 -0.2949711 0.05042897 1.1153134 1.3076484 3.237175 -0.8003607 -2.7691522 1.6980715 -0.88687843 -1.5482576 1.8934526 -0.1806448 0.6192721 2.2031603 -1.6427841 0.93073 1.0557336 2.7969174 -0.37873265 0.60130095 -0.8172042 -0.013953716 2.6845083 0.94322956 -1.852799 -2.518259 0.288666 0.29451817 -1.0442424 0.39926273 1.7254611 0.31876576 -0.8335693 0.0012546778 0.8120875 0.8174735 0.2528158 3.020816 0.1592756 -0.06223242 0.18188496 0.71019155 1.0282624 1.1497128 1.0765436 0.7786917 -1.1947984 -0.43947572 0.85453755 0.70108616 0.1347336 -0.15719636 0.10688351 0.32776785 0.5294675 0.41051888 -1.2430248 0.53934014 1.6448586 -2.43377 0.41458023 -1.2986556 -0.22952303 -0.97983813 1.310662 -1.1488893 -1.2488823 2.0404317 -1.360183 1.5119171 -3.0186973 1.1242046 -1.2827722 -0.35038707 -1.5302205 0.6490146 0.067585334 -0.051772058 -0.46016318 -0.90416914 0.564145 0.17462546 1.8833416 -1.2566406 -1.0596478 -0.7578504 -1.0276599 -0.03755723 1.1611468 -0.3709608 0.26226804 0.71602184 0.12849143 0.27439544 -1.2379146 2.1380556 1.4003537 -0.14313966 0.11393324 0.9976065 0.8912083 -1.3736607 1.8590959 -1.163456 -1.047832 -0.5618949 0.71746844 -1.0880824 -1.3581101 -1.6972766 0.6169428 0.7913904 1.1671578 -1.0840313 2.2371664 0.17019242 -0.8439487 -1.5067112 -0.057248026 0.34786868 -0.15250506 1.6863048 0.005469434 0.088235945 1.9798117 -0.9509089 -2.2304475 0.24575536 -1.1880549 0.19729534 2.238863 0.77328384 0.5063035 -1.0398406 1.8480732 2.1404572 1.3974622 0.44492987 1.5137128 -0.5271348 0.2679447 -0.80659306 0.3910921 0.31873608 0.43376186 0.73533046	Pentanal is a saturated fatty aldehyde composed from five carbons in a straight chain. It has a role as a plant metabolite.
443277	0.3582861 6.162665 -4.243372 -3.2474914 1.7909362 -3.1370926 -8.267295 2.6763637 -3.40731 1.5212426 5.0994635 -4.9620514 1.101909 8.565282 3.4403758 -3.0319066 1.7885462 1.038717 -8.309872 4.106629 -3.7424924 -1.1952462 0.14658496 -4.2175517 -1.1850799 -0.60901856 -2.3953505 4.2228045 -1.3131745 -4.1742167 -0.9412025 1.6995836 4.1525936 4.873893 0.39542213 5.0272584 2.0218081 0.99959403 0.92847234 -1.8673031 -1.5266235 1.3221182 2.0196953 -2.6013768 -1.6321958 -1.377714 8.7524605 -6.219695 -0.59320784 0.85953075 4.9273 0.13266331 3.9736962 3.4129744 -1.436028 1.3830965 -2.5502286 -4.754595 -4.746412 -0.44829687 -0.47418764 -1.5769968 -0.0045669638 2.905888 -2.4239202 1.5615585 -1.4965777 2.0486612 -3.4057856 2.9946404 0.91368854 2.1924734 -2.261427 -1.7614994 -2.4476292 -0.9433484 -4.2854548 5.5617466 8.039565 6.1448693 2.0989947 -3.3200998 2.989362 0.8726868 -2.1141205 0.7169954 1.7851144 -0.5131571 7.4675107 -3.0279512 -3.675492 -6.449826 -0.24850275 0.72883964 0.30556393 1.6731405 -0.33156627 -0.21052343 -4.081703 1.4560287 -0.7658295 -5.5120487 -4.4322124 -2.5543385 3.8262343 1.5514784 0.4822592 -2.1436937 1.1676241 1.3248584 -2.8252165 -2.4353619 -4.827972 -4.765366 4.59855 -3.7982378 2.8713806 1.5940195 0.049365908 5.7862973 2.9235578 -2.8778594 -4.8749604 -1.779973 7.2853875 -5.113821 5.7676105 2.8688972 -0.18839802 1.8158771 3.3364105 -0.040972494 -7.6624494 2.978651 7.320957 2.5293415 -1.5537658 -5.3011885 1.0709288 5.4346247 -1.6570945 -0.20526548 -0.28097418 3.077398 7.8033304 -5.8446603 -2.4752774 3.7215238 -7.400867 0.31431466 7.932257 -4.7199974 -8.152783 1.7735436 -1.8835312 -2.6036856 2.670876 0.53685623 -1.3017342 -8.558743 1.2994632 -0.48239565 -6.019404 -1.0122976 4.309202 -3.3126004 9.9320345 3.9567046 -0.577104 -2.2093668 -0.7038106 -2.2941484 7.49554 -1.06471 3.7777565 -3.0146697 4.2947235 -1.752214 -3.609846 2.4808283 5.6610537 -0.45816988 -3.843827 -3.1044981 3.6651835 1.0294952 -6.3944025 4.0205173 -1.916307 -1.7134924 9.0589285 -2.0075824 -0.9850847 -2.7442997 -4.1850724 -4.209843 0.7773853 -2.5013134 -1.0463688 -1.8468338 3.1053526 -8.759763 1.2214543 2.051535 0.08690594 2.392114 -0.50931805 -2.822714 6.6203895 1.1556308 -2.0162294 8.669364 4.686803 5.1663446 4.910149 3.2764945 -1.0200937 4.2469006 -3.3693466 -2.0494454 2.690926 -10.87749 -5.1133294 -3.7794998 -5.7590594 -0.44942522 9.135839 -6.910128 3.405986 -4.887319 2.6648123 8.605563 3.7987683 -2.911417 -1.5308359 1.4475732 -2.76909 1.5857424 1.6518924 0.5988711 0.920344 -7.4315586 -4.569211 1.3111126 -1.6849095 -1.7973213 6.484555 1.0125995 -4.257966 1.2342833 0.5986753 5.302116 5.0838127 -2.7242713 -4.3573165 -0.3631298 4.6454268 -2.7013392 0.98896873 -8.608577 -0.30839527 -1.6246425 -5.8311186 5.3685374 -5.726937 -1.4961529 -2.8622959 1.7116833 0.45159426 5.982561 1.7463802 -0.6235311 2.5359914 7.6401243 9.746544 -6.3125253 3.7251887 4.808902 -0.8027765 -0.65786904 -6.090432 -6.46284 -3.043334 7.6150346 1.8530195 -1.0470544 4.338378 -0.8345705 3.0361135 -1.4416057 1.8978323 2.3271255 3.7872462 -2.731126 3.736241 -3.1585603 1.9652652 4.563284 -0.6430433 1.4237671	2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole is a 1,3,4-oxadiazole substituted by a 2-chlorophenyl group at position 2 and a 5-methyl-2-thienyl group at position 5. It is a member of thiophenes, a member of 1,3,4-oxadiazoles and a member of monochlorobenzenes.
1286902	4.779561 8.6222725 -4.43178 -5.1712236 -0.72631335 -2.7553422 -10.716252 5.5688457 -6.3172145 4.3068852 8.367576 -9.673768 0.00767494 14.305617 3.3819413 -3.2970378 8.735778 3.1024687 -10.253273 4.369469 -5.5699625 -2.3188214 -4.502295 -7.5523753 -0.9773334 -0.07528818 -0.038051546 11.12204 -4.3435802 -3.7098346 0.026135102 2.2652442 3.1085734 5.7624416 3.758203 2.6427543 2.1700835 2.307068 -0.6706154 -2.7251792 -2.8871946 -0.20938575 4.3812747 -5.167008 -0.5164214 -0.25394613 10.568854 -8.00394 -0.6364802 2.630608 6.8133597 0.84101194 3.785194 4.6576757 -4.1257806 2.4478319 -4.6640844 -5.6632295 -7.094257 -1.4286356 1.2820358 -4.4519234 -2.212692 5.9327602 -1.0066088 2.0284185 -1.5798471 2.7949047 -0.45588714 3.7229607 0.26360285 -1.1124104 -2.6151695 -2.5087938 -1.8126704 -3.24443 -4.0614057 14.59462 10.963947 9.884638 -1.6751883 -7.612649 1.9000432 3.3265994 0.43218032 -0.59072113 1.8742763 -1.3492352 15.063646 -6.5034556 -3.5678053 -7.786564 -2.4986987 0.6160164 -1.2028877 6.202985 -1.8376651 -0.47078434 -5.8007092 2.9233599 -2.3297238 -12.136214 -10.377901 -3.3453364 5.8067575 2.5248213 0.4017123 -5.1408696 0.8717747 1.2838771 -4.1803813 -1.9260788 -6.0339756 -2.1028938 10.735824 -7.0825014 1.898864 -0.65307367 4.028743 11.901482 4.6858945 -1.9760993 -8.36143 -1.2025365 10.97953 -9.603894 10.04473 5.986809 0.38903207 5.9661384 6.870132 0.8941786 -14.498911 6.490637 14.58069 3.7024994 0.107531816 -5.309694 2.625784 9.877706 -5.0435314 -1.3015513 -0.30648592 8.378403 9.7637005 -6.157682 -4.0113697 6.126442 -8.750682 2.1784093 8.460674 -2.9695585 -13.967537 1.7342492 -4.6230288 -1.853052 5.4525423 2.904563 2.3923025 -11.035075 -2.0550432 0.083074406 -10.307234 -6.3123293 5.114878 -7.0101185 14.206079 6.7537093 -0.42908862 -3.9944203 -3.0516498 -0.98196524 9.556463 -2.401615 1.8629881 -1.7844949 2.9152746 1.3298934 -6.858959 2.5486913 8.584004 -1.5171363 -7.256553 -2.803027 6.395511 -2.0156841 -4.121084 5.693858 -2.6782877 0.69665533 10.875026 -0.90155774 2.1200657 -1.3353444 -7.797001 -3.0272064 1.4289206 -3.0287592 -2.8530707 -0.9804197 5.2270465 -10.984234 2.3431797 4.26396 0.25684255 3.9352498 1.2726943 -2.5560734 6.489332 4.940711 -0.8583392 7.620769 3.7428372 3.9764044 8.181508 1.9969678 -0.60065126 0.55293626 -4.290756 -1.8718672 4.8260465 -12.068788 -7.167368 -6.682786 -8.969548 -2.1971521 9.019094 -7.5566816 2.5023155 -4.9285665 0.46485716 5.5550575 5.003065 -2.9805193 -2.5011346 2.1851232 -2.9375799 1.3929366 4.431561 -2.856733 1.5204068 -11.754505 -8.951738 0.27279082 -2.234495 -1.060937 6.5608187 2.7685707 -4.8470182 4.3021193 5.697001 7.099122 7.72615 -1.4597147 -6.481039 0.6879236 5.763517 -7.6707873 1.7602164 -13.299686 -2.1817722 -3.675515 -8.920175 8.581913 -8.274205 -0.20857769 -4.140303 0.010565981 3.525551 9.723637 3.3950753 -0.64218825 1.0473063 11.080171 14.062545 -6.6529145 2.0242019 3.4231043 -2.2144935 -3.5302632 -10.534998 -9.052901 -7.7461905 7.9488716 4.3968015 -5.781801 5.1884856 -2.4905028 6.6035967 0.05440621 1.5810157 1.2326539 9.350857 -1.9682789 2.449337 -7.700186 2.2520084 1.3793646 -1.3556367 4.551252	SZL-P1-41 is a chromone that is 3-(1,3-benzothiazol-2-yl)-8-(1-piperidinylmethyl)chromen-4-one bearing additional ethyl and hydroxy substituents at positions 6 and 7 respectively. It has a role as an antineoplastic agent and an EC 6.3.2.19 (ubiquitin--protein ligase) inhibitor. It is a member of benzothiazoles, a member of chromones, a member of piperidines and a member of phenols.
1549302	-0.8738985 4.951553 -0.29505944 -2.1966867 -3.3663113 -6.908394 -1.2792015 1.3001618 -1.1279634 0.13504133 3.2329655 -5.1157446 -0.5913177 0.90282196 -0.5508115 0.42255297 -0.6905104 -0.7229819 -7.7730656 3.6052024 -4.258953 -5.149303 -0.95576423 -4.117617 -2.7132425 1.397315 1.5754279 2.1900156 -1.8182083 -4.1428456 -0.17423686 -2.5255592 0.2637888 3.7602956 2.4060664 4.3245173 -1.1873555 2.765293 -1.2025173 4.714832 -3.4361897 0.96693486 -1.377212 -1.0012232 -2.8745394 1.5507147 0.22275826 1.6920924 -2.5450675 3.4537017 3.6149178 1.8556342 -0.10237615 1.9155056 3.39435 1.1387774 0.7672063 2.6916757 0.11088539 -1.241164 -0.36543697 -4.067127 2.8330877 4.1340733 -2.571116 1.2587396 3.4744399 1.0289727 -0.9532079 1.0815084 2.3919544 4.0934525 -2.7535863 0.012343466 -2.4393942 -1.4844118 -3.1875818 0.30420327 0.4652369 3.457411 -3.1988912 -3.3143795 -0.087554425 2.2194421 1.4930238 -4.585809 -0.12195343 3.2061644 3.9131503 0.7628596 -0.39952737 -2.6752577 -0.34876364 2.9002008 0.6378825 3.2651167 0.5629239 -0.46427226 -3.3410668 0.13761592 2.8444316 -0.36052257 -3.3876872 -3.8837965 0.48270345 -2.5689178 -4.3399134 3.364755 -1.0192646 0.43653977 -0.7673527 -3.5644877 -2.0559459 -0.14843023 0.9924116 -1.1327908 -0.99006754 3.0179312 1.8700957 2.6002643 0.5137847 1.4362679 -3.9885364 -1.4520336 0.6550416 -1.3517976 4.032316 5.836841 -2.6467173 -0.1358165 2.5842736 2.5254142 -4.098445 1.7916653 4.8584585 -0.79650605 -1.329601 -0.6447106 7.390244 -0.49188912 -1.8078359 -0.13103506 -0.39773598 3.2600324 6.0899954 -6.367074 -1.7311349 1.6745322 0.07876301 0.7407141 0.462577 -0.60601944 -5.062254 1.1227056 2.246196 1.9638717 4.956085 2.4052727 2.957313 -0.79386157 -3.8438966 0.73142076 -0.28169036 -2.4129107 0.3206519 -1.6574724 7.0166807 0.55232626 -1.4703764 0.62850934 -0.8594959 3.4856722 2.334223 -0.7179775 -2.0501585 0.68129426 7.4104476 5.380437 -3.1832952 -5.1572723 0.35646892 -2.313553 -5.9841046 1.882773 2.0931296 1.0949278 -1.6057619 -0.60773873 2.9361694 1.734876 3.27668 3.8763344 2.7027912 -2.1794643 0.44110847 1.5752473 2.6238697 1.1998172 -0.3336644 -2.089804 -2.0670598 1.9004337 1.5308856 1.6951659 1.4296217 -0.7508001 0.99276894 0.4853799 3.35795 1.4340948 3.7106373 -0.5834098 -0.3686523 1.3631474 1.9759022 1.4921571 -3.7466304 -0.6475856 4.016027 -1.2340105 -1.5065459 1.6391709 -1.2039175 2.976231 -5.143503 -0.32115105 -2.5072944 3.3191268 -3.0503588 3.1446095 1.0882907 3.097043 -2.251512 0.16765673 1.7509472 -2.3672113 0.69989055 -0.44990265 -2.8326068 -2.1692467 -0.7757628 0.24062097 0.4969926 0.19965583 3.4929507 -1.5784998 -1.9037746 -1.0365394 -2.1745043 0.80386764 4.135597 1.9886953 -1.6871431 3.5815048 -1.0669988 -0.5092918 2.300535 -1.6048306 0.34971517 2.405991 1.1787078 -3.368389 -0.5948382 -1.1931471 -0.9573448 0.9969122 3.5199394 -0.4178242 3.2764122 -3.9371822 1.3932799 -0.43099666 -1.4587383 2.124011 5.1138844 3.4806345 -1.3056054 -2.7151556 -1.0570804 -0.5482955 -1.8254648 0.24173519 1.3780994 1.5302346 5.0860233 -1.1840016 -0.957207 0.8755482 3.0387502 1.5987653 4.2449512 -2.4491637 4.435279 -5.132394 -2.085648 -4.45255 -2.0221205 -0.09364447 4.4546723 1.8082464	D-arabinaric acid is an arabinaric acid. It is a conjugate acid of a D-arabinarate(1-). It is an enantiomer of a L-arabinaric acid.
91666374	8.639454 23.706362 4.0174623 -11.316311 4.247703 -24.99942 -10.157223 13.504664 -6.147122 13.98239 22.576729 -20.084658 2.4145522 5.509979 0.7693898 -9.753789 7.294464 12.009901 -36.30905 8.772836 -11.817046 -10.775929 -6.4690914 -23.763103 -14.465987 13.044825 -0.68591774 25.270844 -12.708638 -17.251728 1.2182287 -8.873179 -3.2282958 14.898382 29.531076 12.622703 -4.227979 28.272024 -1.1766338 7.8856835 -6.5536194 -12.096231 -5.442315 -9.257841 -26.344402 1.7626768 0.19718742 7.127702 -3.8154933 15.412431 24.824131 7.5503697 16.824667 14.602473 16.072853 -15.878207 -2.473882 -3.1066933 -6.187551 -11.234227 0.74150544 -24.199762 4.5438347 30.177927 4.584344 2.2330592 3.2523592 -0.16074413 13.178904 -10.318152 4.9152246 0.37734884 -19.396141 13.380882 -3.9872775 4.242411 -14.864416 22.811722 7.367228 7.7394595 -13.492637 -7.382004 1.9422815 18.279602 2.8019526 -1.105242 11.718227 8.469654 29.239141 -20.702034 3.079392 5.7207174 16.812443 -3.0132244 -5.7379737 -3.0238886 10.831078 -2.327153 11.730983 10.291798 14.20625 9.1342325 -19.247301 -2.6812434 -14.897312 9.443038 6.2552137 -0.22910541 9.949531 25.334892 -15.327823 4.846759 -21.326275 -7.164492 11.59082 0.4230255 -10.856725 9.8895855 20.799032 21.436634 32.981342 2.8968403 -18.172543 -1.3598735 18.960264 -42.656624 30.571331 31.865993 -4.6897535 27.278414 24.202242 -10.842236 -17.757294 16.83861 32.318584 -5.170557 14.678259 5.4524794 33.621483 13.688284 -9.861017 -1.0895388 3.362588 12.868301 35.33998 -34.499756 -11.371036 35.256416 -26.396639 3.374147 13.530503 -0.12860823 -29.197897 4.3830905 -10.631385 11.918846 18.772072 29.044788 39.511765 -10.776183 -27.694828 5.613338 -20.711864 -15.240183 19.725447 -4.1774187 29.106316 23.724712 -15.806369 11.700962 12.164548 19.255598 5.2041655 0.8227105 -3.512148 -1.3213828 36.37723 10.779934 -16.289722 -15.219538 -1.8608806 3.9371502 -13.100243 -0.7732226 19.611359 5.8992105 -3.1484091 -4.372341 11.338572 10.883144 11.511343 26.984833 1.15302 -2.2895143 -1.0368071 10.928914 9.011808 8.726486 6.3329697 4.0126324 -12.959802 -5.172927 11.160459 12.246924 11.414513 -8.935639 2.1040444 -6.861965 7.351242 6.288593 -7.182727 2.3803933 9.995281 -14.411432 0.65650654 2.2361522 -6.0866194 -3.100995 22.092693 -10.574537 -10.5509405 5.034277 -15.104879 12.098467 -39.940548 0.79594445 -18.027636 -3.036788 -8.792475 9.645401 8.2779 10.455525 -7.222658 -10.029063 0.08093272 1.4106312 31.810879 -3.7212186 -16.164192 -8.258473 -1.2223879 -7.6414065 2.4383943 -6.7981195 8.364047 5.8701262 1.9865292 -6.8764873 -7.425539 18.464682 18.724579 3.926254 -0.7662848 3.8625188 8.339162 0.32707083 13.5528965 -22.655682 -19.008646 -9.103932 3.5429256 -12.442179 -4.7585435 -7.8694253 12.732042 -2.9074109 8.039249 -8.895646 17.19951 -6.652478 -9.788192 -2.052245 6.786761 0.44230154 12.260898 32.373905 -4.269533 -13.359514 16.432653 -4.9205847 -7.0736055 -2.890714 -11.260551 -0.7664841 20.446173 4.7255507 3.607518 -13.590334 16.319721 10.6976595 15.482811 -0.45895272 21.733831 -5.404687 11.743943 -16.12173 4.499709 1.1274874 6.879017 11.984398	CDP-1-stearoyl-2-arachidonoyl-sn-glycerol is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate base of a CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-).
185639	3.873258 3.9152327 3.249852 -11.374597 4.866584 -5.326716 -3.173936 9.674117 -9.092941 5.168159 7.383816 -13.881027 0.9736172 -6.0088296 -3.3868523 -6.2854586 -4.7094035 9.811499 -12.307623 -2.8495896 -8.40168 -4.6304917 0.7224288 -22.211853 -2.7430487 14.316021 0.013177846 12.373854 -9.253028 -6.491688 2.6283665 -7.297747 -0.9198334 8.003397 9.902488 8.758289 -10.36694 24.035002 -4.718326 11.430204 -4.0609217 -16.949791 -0.58624923 -2.167839 -15.150458 -0.82280046 -5.243194 5.491458 -0.15956174 10.684947 9.934353 6.149813 8.899463 8.363918 6.6880674 -13.455277 2.7029016 -2.64064 2.366803 -4.6202335 -4.297034 -17.435514 0.83211404 19.878279 12.557608 -0.06720302 -3.6256142 -2.358249 3.7771542 -4.06571 -1.67394 -5.8935437 -5.1408954 11.021002 -2.7562828 0.5356945 1.1979163 9.679416 1.1777685 0.41005045 -11.064023 -2.6235456 1.1709944 10.57045 3.335177 0.49301812 6.2778673 4.2045937 19.173712 -9.653724 4.839628 12.012521 9.855818 -3.5108316 2.0465786 -3.262729 1.4848888 -0.21901083 9.468814 14.808533 8.790066 9.127934 -7.6577353 0.39567757 -14.770086 10.096469 4.6476192 4.660986 7.2590194 14.627662 -7.2089176 12.408966 -11.58542 -2.9379563 2.863888 -2.7114925 -1.8008537 5.6783967 9.601558 16.247765 19.088415 7.7966547 -13.134142 -0.5493105 5.3195624 -22.673891 9.378375 15.434877 3.1276567 8.792714 18.43283 -13.442061 -4.9591703 5.969895 9.734028 -4.2459264 9.511283 5.245093 20.08587 -2.8035285 -12.710216 3.2395594 1.2936134 7.19397 17.225306 -22.891035 -9.785936 18.22508 -12.98334 2.6568313 6.5493646 -0.63474905 -8.399684 4.9167037 -10.644358 7.3027472 9.208758 16.708614 23.084993 0.70693016 -13.882601 3.0055125 -10.128317 -11.873786 12.897456 4.204402 8.006737 15.789327 -5.7858996 12.439973 6.7849936 13.388944 -3.1455302 0.7083395 -4.363897 -1.4307133 20.895924 6.9849396 -21.68408 -21.781982 1.0877637 2.5146112 -6.6472354 1.6724142 11.365833 7.745687 -2.2242928 0.55127215 9.145977 15.0856285 3.0536246 19.877476 -6.8424883 0.38860303 -1.5605152 3.1283743 -0.5526073 11.739618 9.580571 3.2003012 -11.714923 -2.0614398 5.7258425 5.5139246 3.2100947 -14.976064 0.994733 0.2572021 -1.1624793 0.06022738 -7.598944 -1.760928 9.474542 -16.149324 -0.26706737 -2.8240676 -12.69908 -1.732598 13.689103 -7.1726613 -6.1342077 8.697965 -7.9999537 7.0188584 -29.422989 3.309995 -8.152183 -0.6541192 -10.606088 13.145367 -1.6398561 2.5400178 -9.504682 -5.9879427 -0.37256113 0.6358272 18.048683 1.9028597 -5.9937825 3.9545183 -2.2253392 -7.3522797 5.9012628 -4.0210886 5.3489113 7.668114 5.6016016 -5.0991197 -6.502964 12.527685 8.884608 -3.0500524 -1.9850699 3.8305664 2.4350028 -5.23185 8.346264 -13.521655 -12.785222 -7.541496 1.058856 -9.053912 -0.6463543 -7.1956463 9.5174 -1.2744205 1.1474005 -12.891745 12.354453 -4.137766 -9.852649 -7.19773 1.5211886 3.6234124 -0.40208533 18.510826 -7.42534 -7.8648906 12.862872 -8.094047 -8.567422 -3.61899 -5.6814847 -5.780067 13.786316 6.3151183 2.7512355 0.16721192 10.070029 10.403165 12.098124 4.475411 8.191181 1.5644599 6.236024 -11.617462 10.95199 -1.4168456 7.1985526 8.892747	Tetratriacontan-1-ol is an ultra-long-chain primary fatty alcohol that is tetratriacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It has a role as a plant metabolite.
25201261	0.9059944 8.082046 -1.9627105 -1.5263948 -2.686905 -8.064739 -8.627921 -1.4440033 -1.2025218 3.6304383 3.3863516 -3.876691 0.29337317 10.131075 3.6079168 0.52537733 9.65906 0.23976639 -8.0910015 8.799069 -4.502085 -3.5472825 -4.858144 -7.3063188 -4.6964593 -0.11760591 -0.18973166 9.52367 -0.7210044 -1.880057 -0.38334993 -1.8037268 2.7846055 6.2496104 7.021223 1.6057758 -0.46656692 5.9120693 -0.76964325 0.077088095 -3.5266752 1.6567066 3.1510098 -1.8578076 2.4908862 -5.746813 2.9674275 -3.3494751 -0.13948803 5.902197 7.128689 -4.143591 4.9015346 3.6199803 1.8774841 1.1297226 -3.053058 -1.0325959 -5.213366 0.54482 -1.2114487 -2.1653254 -5.1454873 8.461913 0.09972245 -0.61931205 -1.5870322 3.3969183 1.534054 -1.791393 0.6056546 5.037913 -4.134879 -0.95674145 0.9452513 -4.4200387 -9.736857 11.449388 6.6380568 8.581719 -1.6221017 -4.7552 0.9803284 4.973069 0.5206744 -4.2071996 0.2820938 -2.8941026 9.988391 -4.8528004 -1.2738872 0.08567728 0.5193769 3.1146698 -2.1026752 1.8200226 -2.1099916 -1.5833067 -3.1210043 -3.0276935 2.7000499 -8.171592 -9.623745 -3.4425325 7.318151 2.4419062 0.5003919 -7.3655396 -1.0827649 4.7965865 -1.5592191 -2.5655468 -4.044625 -0.1995473 9.297667 -7.9928575 1.1133322 0.80312043 5.375659 5.5650024 3.9814296 0.7632082 -6.6950607 -3.5090818 10.26978 -11.924654 9.6063175 2.2725825 -2.9449484 3.68953 4.850338 -0.6387638 -10.602495 6.4117093 11.86529 4.833822 1.2059287 -2.1917303 6.4125104 9.501294 -4.2306037 -2.6912768 0.38870582 5.4314775 8.78953 -4.6257286 -2.3090446 5.714529 -7.2004824 3.2866862 3.8960865 0.6214031 -13.343906 1.5080807 -0.4720602 -0.81428957 7.031448 2.9498777 6.159625 -8.255516 -8.075761 2.1969733 -3.9901826 -4.2845583 2.156787 -3.800364 12.269091 5.8670382 -6.1657524 -0.9393528 -2.46096 1.166694 5.354806 -1.5292481 2.0529594 -1.8013644 3.015934 4.899398 -1.933198 2.985019 3.5396562 0.37162724 -6.634136 -2.0155802 6.190947 -5.777595 -8.298893 1.1595784 1.4164846 1.4255307 8.312145 0.8909033 1.0874321 -1.0892198 -4.7412972 1.8328946 8.342658 -2.044017 1.965475 0.8198623 1.7564292 -6.280411 4.084637 5.6348643 1.3553557 0.7739837 1.9975517 -0.53014976 2.7527711 5.2270465 -0.39906433 5.224815 0.8642072 -3.6094906 5.492206 2.060647 -1.6468542 -2.2346466 -1.1172506 -2.302215 4.8061533 -5.9635057 -3.4552016 1.0446389 -9.179393 -2.7910397 2.9182353 -2.6508908 0.35913664 -2.80359 2.8753204 3.7178173 4.55706 -2.9115083 -0.28264174 1.086327 2.322016 1.1236696 -3.0288944 -1.6254919 1.3275325 -6.269911 -4.561331 -0.3411854 -1.331519 -4.2571154 3.001052 0.7519491 -3.5503738 0.75265396 4.5932307 4.7605524 0.45646715 -0.09118385 0.81089365 2.5285065 5.5128236 -10.042212 0.2824154 -3.384334 -4.347781 -2.9799726 -6.146045 -0.78581005 -9.583119 -1.2797827 -0.79241645 0.83304685 4.426265 3.2461576 -0.42548835 -2.2294722 1.3971716 9.055189 8.857438 -3.0954595 3.2059762 2.2797894 -1.2102647 -3.7615755 -12.058278 -5.8186626 -6.5523243 4.816125 3.6568422 -6.7718673 -0.80742395 -2.4206252 7.6396604 -1.3152403 1.7505484 -0.75075203 12.682866 -0.88366604 2.1305666 -6.969327 3.3319328 -3.8011322 1.7723804 6.814362	Strictosidine aglycone(1+) is conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a strictosidine aglycone.
131801225	3.8952665 7.3904924 2.7708511 -13.869984 2.2069132 -16.226522 0.2257533 9.224656 -1.3699085 6.7092395 4.4285927 -21.033554 -3.2724926 6.0376453 -0.57562125 -8.798939 -2.8102355 -1.937602 -20.757057 6.461222 -16.170511 -12.91973 -10.351338 -18.376808 -12.455524 8.687338 2.4863317 19.029257 -8.926146 -10.679422 1.2081286 -5.284276 -3.452503 13.271941 21.266283 8.373602 -7.7023797 15.575254 -6.7291346 7.8473606 -5.719263 -9.799438 -3.18072 -5.700778 -17.628866 0.36003405 -1.4567281 7.60855 0.34527943 18.132757 11.79322 -0.43274537 9.139694 6.5931964 13.351166 -9.451149 2.5379624 1.4463136 -1.6850646 -6.2384343 -2.2940948 -20.105251 7.9923983 21.411526 2.8151097 4.6698027 4.3938003 -0.31518245 3.3333583 -6.0006766 -0.65694714 3.565645 -15.040673 8.390349 -4.2343817 -0.838873 -11.322271 16.020016 1.7804517 5.989436 -13.606033 -1.4242729 -2.0092258 8.646277 4.225491 -4.6843405 14.495207 4.800673 24.108315 -6.276867 0.45042694 5.253249 5.220852 -3.2833674 -1.17221 2.7307687 4.0650725 2.9235675 4.198955 8.748765 9.827826 9.721308 -12.159544 -3.3381855 -6.595697 7.389963 -2.2466729 4.1785293 2.5111399 15.969483 -12.892843 2.5800605 -10.989622 -1.0479176 7.9858584 -5.3251266 -2.8872502 6.5998845 12.981315 17.553825 19.51506 8.124499 -16.68255 2.0232162 2.6230886 -25.792337 19.635025 21.042528 -7.232194 7.81803 18.928085 -6.373998 -14.48749 12.28845 15.9037075 -1.9074198 6.0289326 4.185038 27.218164 1.5834075 -13.242209 1.4923948 0.9063196 9.18455 20.889606 -24.262197 -7.465851 18.455093 -16.146532 3.95326 5.2599874 -0.4766519 -18.445236 8.820749 -1.3479099 2.03049 14.733925 18.603916 23.315256 -1.4993559 -17.128902 4.450296 -11.373958 -13.28915 7.434138 -2.0112188 20.454126 13.307062 -11.943342 5.4958887 8.050533 21.05784 -1.3348418 0.4225101 -7.1754003 -7.185259 23.082521 14.97121 -17.06977 -23.082663 -0.29166013 3.5519817 -8.843943 2.4834983 11.175423 5.810077 0.70488405 0.40452397 8.21352 13.122392 6.1844387 22.518318 -5.3544083 -2.8665097 -1.4127816 2.955645 0.78473496 7.0241756 4.4356713 3.6450288 -7.8563914 -0.19941126 9.335071 14.777038 4.8200674 -8.21231 0.44224453 -0.2726938 5.0731435 7.7220054 -2.8019009 -4.9674206 -4.7912025 -10.767412 -7.3183765 3.3016305 -6.29432 2.4991155 14.774529 -6.1946177 -7.1791334 1.9769595 -7.5902996 8.393257 -25.04569 -3.8548787 -12.410135 2.5594656 -5.047775 11.8742895 1.6732852 3.9951928 -5.935518 -6.5311623 6.5627546 -1.2787617 19.631832 -1.799265 -8.301733 -2.9600687 -5.318854 -0.1258522 4.8950467 -6.005311 11.233593 6.2173686 -0.64499575 -7.6761794 -6.6636786 3.5812488 7.980118 0.9586469 0.35566926 7.0710225 2.9162471 1.2414889 5.701901 -13.525278 -8.951823 1.675983 -1.1129682 -6.081025 -0.3833843 -2.8161268 13.297633 2.5846736 7.009364 -2.5271757 12.295237 -4.870122 -3.6277251 -6.705752 2.422389 -1.0205693 15.984922 15.281592 -0.52011925 -5.5631413 10.031544 -1.8231993 -6.7108483 -2.3962793 -5.2877374 0.026669621 16.416624 -1.6379833 -5.372945 -5.2912693 12.375057 6.7132134 12.384721 4.450158 15.477458 -7.5038342 1.2506986 -21.222948 1.6827769 1.16032 6.7820735 9.328425	Beta-D-mannosyl C32-phosphomycoketide(1-) is an anionic phospholipid that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It derives from a phosphomycoketide C32(2-). It is a conjugate base of a beta-D-mannosyl C32-phosphomycoketide.
49852370	-3.6417415 8.872155 5.427512 -0.71228397 0.7687912 -25.33184 2.8865871 -0.7860814 15.269951 5.729505 -0.7721553 -6.820405 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050888 -18.814167 -14.158139 -6.5003915 -10.976693 2.8165488 3.4184933 7.470147 2.0028825 -7.3593216 3.0551584 -2.343244 4.1032 11.104005 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.2795785 -14.058363 4.7865167 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463828 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888317 0.13692938 -4.987327 12.330558 -4.5839424 -3.1429791 5.678321 -9.356169 1.5735581 6.6827927 -7.7801876 -0.2158545 5.515553 5.3411765 -1.6555718 -9.70321 1.2744743 6.075592 -12.320816 5.2357106 0.20912445 -8.515176 -20.865133 13.982515 -1.1725869 2.4864695 -11.0483675 -9.360183 -7.04356 3.5319602 6.787879 -2.5859206 11.884125 3.455969 9.940063 -4.138721 -1.2194475 -0.50835365 -0.63993907 4.344227 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.494349 2.9004598 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570823 10.235925 -0.11029601 5.890707 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.3642783 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139457 20.238844 -16.107197 2.8948712 11.367556 5.1148357 -12.438609 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862486 -5.5214972 -22.964384 1.2551531 -11.084052 -1.084372 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.97272015 16.554815 16.061743 -3.8279228 -2.1670518 -13.540986 2.7911217 -12.452091 0.31195483 1.3533101 -4.830395 4.324677 -10.554863 4.408814 -1.2951686 8.643358 6.6898656 2.9924603 8.533209 0.7398002 9.830165 2.3937423 1.5452788 2.6700692 2.8579867 1.4173589 -1.9017892 6.8841615 16.625664 6.6409173 -1.3276875 -2.8442118 0.7935835 -0.20725232 10.26616 2.808643 -2.8236966 -9.599146 -4.775314 -6.601723 10.438602 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474765 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.687753 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.57032 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291197 -2.8568513 10.682805 3.3170166 1.9003752 -8.680936 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934115 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.2441087 9.2020035 6.911906 12.634853 -2.5598238 1.4023808 1.0362085 1.3544112 1.3557961 19.31789 18.253464 -1.7847242 -8.603496 9.173966 8.298862 0.62770593 -3.561143 2.8585975 0.028368995 12.695849 -11.488305 -7.4234767 -4.991063 15.461267 4.7435975 6.3200526 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911391 -4.5876775 10.7449255 5.0460625	Alpha-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-D-Galp is an amino trisaccharide comprising an N-acetyl beta-D-galactosaminyl residue flanked by two D-galactopyranose residues (one at the reducing end). It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
71297458	-12.570292 24.533094 13.710268 -3.148738 2.8404548 -72.88081 9.485059 -1.6869597 43.894753 16.964582 -0.303314 -17.018211 -34.068714 19.724092 18.975872 -10.513802 19.577484 -33.97857 -86.71327 41.52569 -21.754261 -58.462353 -42.32417 -18.978592 -32.50923 7.8310165 11.624486 23.489712 5.720132 -24.906973 9.396547 -8.029263 11.1424 33.21715 61.21462 2.24309 -18.749392 39.083267 10.034388 1.3834268 -38.905685 17.739494 -6.559333 3.8102987 -12.331059 -1.5052334 -3.4413216 26.039114 -4.1730266 78.420746 28.164454 -11.869708 38.268307 7.697732 59.29715 -0.02285862 -13.814603 37.822105 -13.709378 -8.546316 18.03576 -26.49869 5.5014844 20.295544 -25.002743 2.0480309 18.971996 14.011052 -1.0938541 -27.131693 3.2740297 16.930956 -43.19426 15.991912 -1.3768209 -24.267078 -66.40954 40.34595 -2.0784519 10.131026 -39.81111 -27.418417 -21.26234 12.1601925 22.642277 -10.98548 32.503353 9.98465 31.480583 -12.338429 -6.713414 1.0370198 -0.35139427 17.148102 -9.059562 -16.76607 33.937813 9.329989 0.7919181 -14.16016 37.215076 -3.5804067 -51.549007 -2.8800218 32.27232 14.206511 -7.0598497 1.8073237 6.0359697 22.439117 -28.944244 22.339437 10.929882 -6.1057525 53.938923 -35.347916 -14.796496 21.618557 38.038727 30.051792 33.681995 12.726685 -40.5225 -14.191324 27.324629 -73.483215 63.579388 30.957521 -45.586063 32.015884 1.0725863 17.715641 -49.944878 64.699936 78.1736 15.819207 17.286404 -13.053869 61.51526 51.87533 -29.023157 -2.0052116 11.623433 18.071667 82.31314 -32.180992 -27.690641 62.381954 -47.377068 6.9194827 30.789318 15.788882 -36.509712 16.895525 1.1817249 19.513662 67.98235 37.994053 75.37208 -16.898327 -71.13859 2.9262636 -34.623978 -2.7589097 22.783358 -10.645465 102.17247 31.2403 -43.920105 0.50515246 30.610415 42.23077 31.38935 -7.106779 -12.058114 0.04481566 52.30619 50.523285 -13.305465 -9.974703 -38.48378 8.53227 -36.856464 2.2780316 4.57041 -12.512595 8.002939 -28.675646 13.2977705 -2.785398 26.1578 19.5998 10.868974 23.848454 4.259937 25.812069 7.243412 4.067421 8.957926 9.403714 0.12902121 -7.644172 20.032677 51.295044 18.234192 -4.112125 -6.6358876 2.4228044 -2.6029096 28.731892 7.2825565 -11.342225 -26.818287 -14.687375 -18.542015 33.077377 -9.603821 -0.55879235 18.337753 -20.20249 -7.354036 0.7988245 -5.460232 35.250053 -16.488085 -33.715504 -36.471092 13.904362 14.785334 20.963964 -1.4544783 9.267342 7.7506595 2.9006045 -7.478383 7.0086203 38.661526 -3.7703145 -52.638348 -23.850183 -9.566025 -2.7054503 -0.78329176 -12.021136 30.608038 7.9543047 7.1016703 -27.100975 -10.697399 -7.8063974 13.584326 13.007188 -22.018957 21.66344 21.403076 31.002466 1.3345073 -53.92622 -22.726946 13.392666 -24.78232 -24.321337 8.084401 -6.759677 8.046048 -14.875234 25.441446 23.1406 39.300854 -10.064029 3.7300427 1.3478321 7.304539 4.999245 55.719376 50.428146 -7.9496703 -25.026642 28.693932 25.601763 -1.0334816 -9.042695 10.473567 2.811763 36.534897 -33.76125 -20.728697 -13.587605 45.025185 11.700985 22.633877 -24.543325 65.1288 -7.3010955 16.623512 -57.91408 -11.322238 -13.525552 31.571852 15.231599	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc is a branched amino nonasaccharide consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage] and two N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino nonasaccharide and a glucosamine oligosaccharide.
5312827	-0.09255883 1.8927499 -0.41995844 -3.242122 -0.752677 -2.9293535 -0.59437704 2.3723824 -1.9273643 1.0765744 1.2375118 -4.7503 -0.12713511 -0.45545575 -0.89920324 -1.7414494 -0.29743314 0.51700926 -4.7661996 0.81303173 -2.8988361 -2.9249141 -0.78119135 -5.4199505 -1.3949664 2.449576 0.7675589 3.8513265 -2.486619 -3.144209 0.032765746 -2.1186676 -0.22097258 3.6868668 2.9079142 3.3580341 -2.0988786 5.2374644 -1.3052131 3.726611 -1.6438453 -2.3148913 -0.39118135 -1.2892073 -4.9108386 0.044260576 -0.63750005 1.5116109 -0.3092527 3.6005251 2.8473456 1.4271873 2.1937544 2.9303758 1.8490218 -1.6096019 1.4436712 -0.16122647 0.5734631 -1.9701605 -0.6103843 -5.333046 1.8621006 5.5313163 0.694921 0.27479884 1.3189024 0.046948835 0.95964557 -0.50244343 0.7907913 1.5106483 -2.8113186 1.7214987 -1.4769073 -0.8580644 -1.2441775 2.3590372 0.91400874 1.7218224 -3.0174778 -1.4133971 -0.1767774 2.9684577 1.4386871 -1.8177785 0.9592106 1.8445052 5.1940227 -1.984698 -0.26929232 1.6926377 1.7834493 0.272443 0.35993356 0.86028945 0.13881886 -0.15737182 0.48987436 2.2041159 2.137759 0.7257945 -2.8352058 -1.7127898 -2.6116464 1.5383419 -1.3095249 1.3348955 0.54465544 3.106029 -2.07799 0.53327185 -3.712742 -0.73799926 -0.020265236 -0.9083376 -0.21163756 2.3279972 1.5586966 4.143818 3.2387297 1.9851881 -3.1193106 -0.0824493 0.462334 -4.588239 3.3467436 4.722339 -1.1218373 1.3268381 4.9322186 -1.9783373 -2.5802424 1.1154845 2.911967 -1.2326473 0.67981774 1.4822004 7.3605776 -0.3563085 -2.990725 0.33583945 -0.44267043 3.0542457 4.696462 -7.099666 -2.416267 3.6129606 -3.1317198 1.0537734 0.8674287 -1.1232678 -4.7321653 2.131734 -1.0568159 0.95678055 3.3776085 4.498335 5.6051455 -0.69882214 -4.809081 1.1118902 -1.6597509 -3.5228157 2.0214114 -0.5691427 3.9383478 3.308478 -1.7976724 2.3427026 0.82942116 3.83101 0.18730187 0.3754517 -1.4765648 -0.7221701 6.042787 3.2671216 -5.031183 -5.6746516 1.2042984 -0.63908136 -3.1737375 1.2778105 3.6157062 2.3314383 -1.8976295 0.81607777 2.167772 4.2197313 2.4074345 5.390828 -0.7138017 -1.2345963 -0.38176516 0.5737264 1.6396962 3.047951 2.0892308 0.01957848 -3.0519073 0.37420216 1.521106 2.6641839 0.17175229 -3.0260732 0.8963837 0.07770374 1.0921581 0.79745734 -0.10228379 0.12228121 0.89539397 -3.3392916 1.1789727 -0.49616092 -3.4772365 -0.71357214 3.9376156 -1.3200345 -1.4796687 2.3967788 -2.3218439 2.908965 -7.3839307 0.6369815 -1.8688468 1.9914639 -3.1092153 3.088984 0.5485174 1.1668824 -2.8051956 -2.2289917 1.1796012 -0.2539038 4.1590095 0.2713329 -2.0643904 -0.44888246 -0.9535444 -0.20811471 0.8686898 -0.49217626 2.328207 -0.065546796 0.07718654 -1.0324154 -2.4322236 1.5143987 3.574529 -0.07740364 -1.1957372 1.7142123 0.0049516633 -1.3449655 3.5147521 -2.437004 -2.1536822 -1.0496478 0.87673223 -3.0059028 -0.43858013 -0.9766002 1.4404333 1.0941889 1.7529819 -2.6653657 2.98441 -2.1366606 -1.6345128 -1.2514352 0.85646164 1.5961123 2.0874667 3.8993216 -1.4418157 -1.326248 1.0850041 -2.0661256 -3.4377313 0.37926883 0.10615562 -0.5035656 3.7999833 0.51123893 -0.51134354 0.2227541 3.3994193 1.7071434 4.3337593 0.33710134 3.4949126 -1.7643358 -0.13892654 -4.750954 1.4381833 -0.14864501 2.7180703 2.6412184	(8R)-8-hydroxynonanoic acid is an (omega-1)-hydroxy fatty acid that is nonanoic acid in which the 8-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a nonanoic acid.
91858192	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619866 -0.6553954 15.08327 6.551408 0.10824731 -6.486123 -11.610265 6.0927653 6.2101197 -3.7564156 6.811029 -12.336333 -29.572004 14.314035 -7.3989763 -20.366785 -15.047813 -6.944566 -10.333954 2.3519666 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 -3.166449 4.0995336 11.654038 20.687267 1.2367091 -7.127126 13.269584 4.091503 0.83428735 -13.337427 6.0249066 -2.0362947 1.4981014 -4.4986415 -0.0047173053 -1.0769062 9.9746685 -1.8856937 27.35718 9.783368 -4.093353 13.600581 3.2138393 20.03891 -0.41594744 -4.75175 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850896 6.6582556 -8.997618 0.89066756 6.902431 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.7476974 -0.79038656 -8.881934 -22.732826 13.487686 -0.31028917 2.82367 -13.293353 -9.887863 -8.037348 4.248757 7.9410944 -3.812912 11.709258 3.644156 11.226466 -3.7008882 -1.9309231 0.49266818 -0.3122954 6.442786 -2.9663706 -5.651946 11.809854 3.638749 -0.53201485 -4.781622 12.958441 -0.95787597 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.652154 -10.370844 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028864 12.826272 11.207603 11.503092 4.4100194 -14.289062 -4.906492 9.729334 -24.354029 21.824532 11.18357 -15.604641 11.257682 0.5457123 7.1940475 -17.730225 22.747015 26.900911 5.0258827 5.823395 -4.6629076 22.806744 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686737 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.52517 -1.4818714 7.862955 -3.9436045 35.488472 10.674991 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.369103 -4.4036617 -0.15077193 18.951862 18.426798 -4.70821 -3.5937338 -13.192573 2.7359288 -12.779517 1.0429626 1.3834078 -4.340349 3.0244102 -10.0503645 5.018941 -0.652699 9.544186 6.7722225 3.7284 8.288074 0.87036735 9.529583 3.0175488 1.7790234 3.1550965 3.2426004 0.31477737 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065605 0.8984368 -0.24386126 10.032388 2.6191208 -3.2796798 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291832 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208285 5.221115 4.5650806 7.541185 -0.607777 3.1479428 2.1347368 1.5680691 -2.7243195 2.246205 12.754896 -1.3828735 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474015 -4.276567 10.449599 2.8601084 2.405508 -8.785032 -4.2295365 -2.2563264 5.117706 4.639448 -8.071117 7.3378763 7.5583634 10.061699 0.70782816 -18.551647 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351233 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350576 -2.4357896 3.9907255 0.6903738 13.142958 -12.096896 -7.104081 -4.1059227 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.255344 11.556312 5.5166593	Beta-D-GclpNAc-(1->2)-[beta-D-GlcpNAc-(1->3)]-D-Galp is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp.
16722151	-0.71595657 12.780171 -5.5225444 -5.5256653 0.9308189 -5.2045937 -11.653455 5.2827115 -2.450845 4.2069497 8.799414 -9.708595 -4.4306345 15.182263 2.916125 -4.605157 10.771972 3.9677134 -23.125519 9.070889 -10.094526 -7.804889 -6.1199923 -12.156078 -5.5056314 2.1279035 -0.6228192 18.888496 -6.590175 -9.024295 -1.6266252 -1.8718728 5.4480762 10.607419 9.491499 3.594873 0.50041544 12.92152 -5.928318 -2.6122668 -4.9557424 3.2640173 1.5406969 -8.022422 -8.608498 -3.4511795 9.884529 -3.696125 -0.6169637 8.045621 12.413698 -5.80373 8.51449 4.3380003 -1.1784581 -3.1083367 -6.1165023 -7.747078 -10.53468 -6.3428 0.9631301 -2.1598256 2.1281881 12.472095 -3.4012792 1.326765 1.8429765 1.6038636 1.4924291 3.6466758 -1.1342406 5.916841 -8.458924 2.5321283 -3.1965303 -0.8493909 -9.619392 16.834522 11.051083 14.010884 -5.795813 -8.901206 0.58925796 3.668357 -3.1772346 -4.7828646 3.8540785 -0.45322037 24.976501 -7.010943 -2.6860495 -4.186511 0.8325521 2.1324587 -3.82281 5.402172 1.4715817 -4.047503 -2.4999254 3.4147954 1.0163374 -5.6130834 -12.551634 -5.559373 6.636853 2.592803 5.39323 -11.244455 -1.217317 14.465973 -11.56648 -2.35401 -11.043192 -0.29119632 17.165516 -8.916356 2.3205452 0.6492344 6.076158 15.924016 8.961831 -1.1275176 -17.489454 -1.351243 15.130304 -24.12323 21.586796 12.273173 -2.4860654 12.952336 16.197004 -3.9357634 -16.759794 15.205804 20.494905 6.273106 -0.5357078 -4.6962585 11.515702 15.865548 -7.1464577 -1.5641091 -0.65976393 10.066859 19.881226 -13.002937 -7.009024 16.551764 -16.520523 2.4118602 14.560382 0.12972802 -20.190933 2.307425 -6.8287306 2.5406597 15.421639 10.340592 10.715823 -13.223845 -13.418189 -3.1727307 -17.742083 -6.823261 11.497869 -9.792866 22.233036 10.404383 -13.326819 -1.3848442 4.047063 3.2694285 11.416131 -7.2468233 2.6473613 -7.6388636 13.376785 7.1950045 -10.091706 -4.147923 7.783219 -1.0041593 -9.4241705 -3.71025 9.140963 -0.6042369 -6.964574 6.621995 1.2744048 2.3772094 12.918112 4.4687824 -0.7620417 -2.1775389 -7.5706916 -1.7729877 2.2708666 -0.37850234 -0.6756924 1.9823707 -1.5676087 -11.773657 4.312905 10.204607 5.568759 2.6196737 0.5885409 -4.1568303 5.919427 7.1281557 -4.2262263 4.977531 -0.85859615 -4.1637626 6.363726 5.09424 -3.4209642 6.321879 -1.2990843 -0.89492965 5.8541765 -12.083602 -9.618798 -3.2692173 -19.555428 -4.4579744 5.1280303 -6.1798925 2.4079235 -2.8815835 2.7218542 10.676255 0.73743474 -3.7650247 -4.261159 1.0700454 6.4464707 2.722771 -0.95976394 -3.481091 6.4349833 -10.2051325 -6.41855 -2.9222467 3.2857957 -4.668573 8.573961 1.0574412 -6.3118596 4.3659377 7.9764814 6.3326917 11.102966 -1.4892628 -6.8931994 2.1358411 7.4811096 -17.797955 1.4650464 -10.128538 -1.5450493 -7.1875496 -10.04117 1.9049368 -1.0744487 -3.0045283 -4.0018573 0.7339159 3.238621 2.8976486 3.5841644 -4.4363074 6.042809 10.489781 22.803875 3.1448123 2.845598 -2.856478 0.013107717 -1.9070411 -12.771931 -14.78316 -12.140259 5.1927595 11.870659 -8.182177 2.3761485 -2.4600508 11.620798 1.3520882 1.7869217 -0.18344726 21.53514 -5.5068216 9.576946 -12.253491 1.6141139 2.3553076 3.5894594 9.749675	Linkable staurosporine analogue is an analogue of staurosporine where the N-methyl group is replaced by a long-chain acyl group. It is an indolocarbazole, an organic heterooctacyclic compound, a monocarboxylic acid amide and a polyether. It derives from a staurosporine.
16212738	12.3288 12.359149 2.2046492 -15.882735 4.2534533 -13.326286 -14.453849 16.537416 -16.787556 14.812227 26.730835 -26.217043 5.0187798 7.6342945 5.7483587 -17.326 4.2029066 12.773 -24.483461 0.10739592 -12.554803 -11.573375 -3.3810368 -26.78769 -5.1320105 14.153099 0.742849 24.67646 -15.595722 -21.09372 -1.4220227 -9.867275 -3.3020222 11.496547 14.716556 16.175 -7.129995 26.9243 -7.5671506 13.112523 -7.941141 -18.297709 10.898725 -8.423014 -17.705757 5.151676 3.4738297 -1.0717844 -3.1818633 3.0124366 20.321344 4.527816 16.179846 15.650347 -0.66078913 -10.783469 -2.7601895 -5.0178733 -1.1303461 -5.5863156 3.1503527 -19.511011 -5.904497 24.771103 11.227794 0.84737504 -2.4222891 -1.5242748 0.017610967 -8.645588 2.736525 -12.994448 -12.784319 7.813687 -4.1601524 -3.8573794 -2.6693947 18.971024 12.2239485 14.028242 -3.833989 -4.655788 -1.7317936 19.88918 -1.3346758 -0.08346299 1.8530622 0.88491184 28.466457 -11.064123 6.434528 9.133957 9.6011505 -5.9568744 2.4586067 4.558312 1.6582935 2.2179172 -0.65182674 17.82993 5.050991 -0.6175437 -13.469979 3.7438018 -18.358171 18.064909 4.1520934 -3.066625 10.651421 19.110218 -14.842155 13.695732 -19.645294 -13.03345 9.148141 -2.0088406 -2.3182511 5.510651 10.936361 31.380703 30.65105 3.181607 -13.141468 1.1067517 18.081581 -39.582935 18.113491 20.309895 6.998026 15.382461 24.653107 -18.92837 -13.424827 5.674832 18.919245 -0.32496834 10.349336 0.4993906 26.019516 7.1812387 -18.4981 6.821738 5.864105 8.4120245 29.187464 -32.691803 -19.187113 23.916288 -15.249629 -0.97200346 11.822281 -10.438743 -22.628374 5.9655685 -7.5861855 1.133105 4.9083486 18.011383 29.93464 -4.1917634 -13.271264 8.8894615 -16.01892 -14.436463 18.123852 3.3368635 19.486282 24.773018 -10.691756 9.897401 10.776623 19.730684 -0.44221315 4.6419287 -3.0461533 -2.2371476 27.007965 9.170143 -27.691166 -20.048468 8.725685 5.930603 -17.093172 -7.1838837 13.652873 9.102218 -19.120996 9.165145 5.5418086 15.921056 16.441826 25.281849 -6.7190485 -2.7770162 -1.7332273 1.1747172 8.066427 8.635326 12.816868 4.7065897 -5.95092 -11.158771 7.995407 9.851856 2.870603 -12.231655 6.213111 -7.145463 9.621631 0.5062498 -11.94333 9.572365 13.366104 -16.549316 8.624172 -8.807859 -10.664024 -4.4463396 12.148913 -7.9545684 0.19648838 1.8526242 -19.283943 2.2377822 -37.000904 1.0637045 -2.9011195 -6.599466 -3.392535 12.988689 3.8423755 15.31439 -2.4998214 -9.988566 0.15848893 -3.5126936 16.053944 -1.7072045 -8.275892 -6.886404 -3.7516646 -14.915062 -3.169337 -2.6915705 0.51410407 11.283363 13.091328 1.3201084 -13.14706 17.179848 12.396919 7.742106 3.5627718 -0.3570432 -2.169898 -7.7191973 14.574971 -12.038788 -15.563207 -20.880325 6.175657 -13.8310375 -10.14976 -3.7855916 2.6345177 -0.23857848 4.5120745 -9.7583885 19.079906 0.032355577 -4.846048 -12.979251 5.404063 22.52747 6.4302354 17.932667 -2.2104917 7.208182 12.218896 -13.219642 -21.055975 -7.3791685 -13.60397 1.240779 20.75219 6.9106007 6.056171 0.020275831 19.659176 16.145151 23.40535 10.922367 17.944483 0.43699434 8.811041 -16.47461 9.859762 4.095598 15.502268 13.055804	DilC18(5) dye is a Cy5 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(5)(1+).
25200933	1.5533268 12.895841 2.2359047 1.4811542 3.1042144 -23.572252 0.6753248 8.110037 13.165476 4.392711 6.5135555 -9.278655 -8.376579 13.508497 4.244985 -6.848184 2.909655 -3.3428469 -26.909544 12.874029 -13.001523 -15.105115 -13.285561 -5.8161883 -11.13896 1.470583 -0.07455701 8.2689495 -3.97939 -8.894921 -2.333753 -2.2617702 3.3485694 10.633786 17.328253 2.8099785 0.18089075 10.044951 -1.652509 -2.274581 -10.679813 4.3306694 -0.43708253 -1.9958243 -9.349202 2.0295439 5.169959 2.1491044 -3.2221596 11.060825 14.598587 -2.6757026 10.092885 4.9062057 12.676733 -2.4918656 -5.434632 0.4812372 -9.2258005 -3.8874342 5.149505 -5.1731586 2.51784 5.0489807 -6.5123453 1.9092319 4.4284496 5.0741296 3.6652212 -6.781845 3.668261 4.660894 -10.554985 4.8449054 -1.0064539 -4.7984114 -17.643787 12.483637 3.3561954 6.293415 -4.6303916 -11.825011 -3.0564642 2.387967 -0.61135083 -1.9451429 10.659755 7.069453 9.459537 -5.059248 -1.5333343 -1.9299557 0.25267184 2.4874783 -6.353221 -0.4575105 13.971348 -1.0194763 1.6008534 -1.1046783 4.6144996 3.78453 -16.087439 -0.18316554 6.7352233 0.21350092 2.1157033 -3.0939832 3.8148615 9.235211 -13.672279 -0.460958 0.95099795 -2.6633043 16.941889 -3.01818 -1.8794686 -0.89514047 11.096432 10.502031 14.7477255 -0.6886321 -20.578434 -5.5284023 8.54245 -19.260271 20.408384 10.097999 -4.483147 13.41072 4.580528 2.5531487 -13.09721 14.558049 23.782873 3.2404804 13.49041 -2.0863328 15.40251 15.715582 -2.920053 -2.5565722 3.6218905 6.031669 26.103811 -5.6827836 -5.59673 20.93165 -12.28188 0.6223924 13.822762 2.3758347 -16.447725 -2.7753482 -0.09707883 6.198015 17.72881 10.255386 15.6747055 -6.138192 -12.360402 2.6582968 -16.780495 -1.9076674 6.5687823 -9.378804 27.604053 6.1739 -14.331173 -2.6022718 10.09816 10.477101 10.439833 -6.0685353 -1.7559483 -1.2395928 16.825695 10.003428 4.3392134 2.3888772 -7.424553 4.892378 -10.256932 -2.0645607 3.7445521 -4.1163926 2.5256004 -5.2708073 2.5557935 -4.3469048 11.1766615 9.148469 4.617461 3.7329943 -5.125876 5.683613 5.2108674 -1.841364 -5.085108 -0.3888089 -5.4935894 -9.127581 8.88418 15.617614 8.818988 5.5027742 -0.5523702 -2.0914638 6.395403 12.342616 1.9788754 -1.2207041 -7.495402 2.0601146 -3.7298145 5.6129007 -0.5053546 2.5901573 5.570313 -5.7041616 -5.241235 -9.460754 -4.8722606 5.5742774 -5.6162443 -13.530361 -7.0055184 -1.5055363 4.1505375 -1.6637105 0.3607912 7.96113 2.458619 3.8071966 -3.4906387 -2.1636446 13.747114 -1.898361 -9.231841 -6.202929 0.95745313 -6.525759 -5.706974 -3.5731647 9.422549 0.8857768 5.2477083 -5.6060886 -2.0328074 -2.7251472 6.5828543 6.3710866 -0.12284574 3.7828062 2.3400822 10.410331 -0.8213561 -15.989752 -6.222238 1.2607847 -3.7195969 -4.326929 1.3556103 0.97382367 2.097522 -6.409033 4.086294 3.5906715 5.925165 -0.016858235 2.4248686 2.4808633 4.774329 0.1267935 18.674204 12.638174 3.1485887 -10.283199 4.8242507 4.5390306 2.2289934 -9.3810425 -6.363096 1.1467074 12.73069 -11.607304 -2.7215843 -8.112327 11.164418 2.2732036 6.863366 -4.8824906 18.558458 -5.4643354 4.1985464 -11.490786 -6.051227 -0.7193616 7.343283 7.0090017	UDP-6-sulfoquinovose(3-) is trianion of UDP-6-sulfoquinovose arising from deprotonation of diphosphate and sulfonate OH groups; major species at pH 7.3. It derives from a quinovose. It is a conjugate base of an UDP-6-sulfoquinovose.
57339197	2.9494336 3.3195527 1.5980046 -5.9231906 0.023444891 -1.1893646 -3.6298885 4.6470623 -6.105646 5.507573 5.551424 -5.342026 3.2086482 -0.4428063 -0.729428 -2.9352145 2.0511916 4.73391 -6.815585 -0.7197357 -3.2755208 -1.1813374 -0.17031746 -10.515342 -2.9834206 4.9408803 0.54743993 8.670907 -4.9542513 -4.063334 0.7513629 -3.722345 -1.7857507 4.5963984 7.899217 4.6216025 -3.495902 11.260713 -2.3205442 5.0024304 -0.10483785 -9.175287 -0.14606658 -1.05472 -6.817795 0.39254832 -1.9611449 1.7372527 -1.235985 4.5835614 5.646477 2.7731 6.098768 5.057144 2.3913612 -5.6980996 -0.011350612 0.3508664 1.2049881 -2.773306 -0.93313444 -8.121554 -0.9973222 12.256301 6.1226416 0.70353955 -0.83954865 -2.344574 4.422098 -3.9099905 1.1232034 -2.5368705 -3.3636777 4.516279 -1.192342 1.6501663 -1.4676219 6.405991 2.9765341 1.2830752 -5.401432 0.33001953 1.5205423 7.277363 1.2022954 0.045099966 1.1768229 0.9059472 10.104367 -5.94403 1.6978155 6.439592 6.3612523 -1.5582646 0.14059222 -2.0222163 0.47328252 -0.5248709 4.8104444 6.005948 4.379442 3.457806 -4.4928536 -0.049281422 -7.884862 5.565188 1.70165 0.69539404 4.3666005 6.6255536 -3.6946323 4.143542 -8.424076 -2.2704735 -1.5319505 -0.50083053 -3.6656377 3.013801 5.907291 8.524019 10.087061 2.950375 -2.0421622 -0.12102966 4.159471 -13.563935 4.3910294 8.091388 -0.7847503 5.402164 8.8073435 -8.128981 -3.6964993 2.6484814 5.4114795 -3.557555 3.652935 1.8167589 10.474519 0.7963838 -5.8458533 1.1892501 1.1624465 3.665621 7.870678 -12.4459715 -4.327881 8.842039 -8.754417 0.8290623 -0.12244493 -0.70598924 -6.937526 3.6993685 -2.4928026 2.0349076 1.8553118 9.187386 12.827373 -1.0498887 -8.00725 3.6780887 -3.6872246 -5.8743834 6.369585 2.196838 2.1217458 8.474661 -2.8929944 6.286744 2.712356 6.3716836 -2.225988 0.36734894 -1.6752356 0.025116093 10.929792 2.4804997 -8.698954 -8.074473 1.0637306 2.0196393 -2.1513093 0.67785263 7.405615 3.1851742 -3.5476537 -0.8408866 4.348013 6.6856613 1.7390434 10.665093 -2.6662045 -1.0276111 0.49238166 3.0502226 2.502053 4.8751345 5.8681307 2.5603085 -4.509003 -0.13774337 3.3801143 1.5141287 0.48255956 -6.9942393 0.3915776 -1.9810994 0.42037508 -0.37446994 -4.466816 1.4251603 4.6835904 -8.953771 1.4726844 -3.264927 -3.4283633 -3.5807176 7.198128 -3.5257277 -2.9998095 7.5616727 -4.064155 4.6843433 -15.966383 3.4583945 -5.0132637 -1.041279 -4.98867 5.510103 0.62783957 0.39079267 -1.4945725 -4.3918457 1.473367 0.19161467 9.221631 -0.97690606 -4.035275 -1.5245775 -1.5805489 -2.4187632 4.0632124 -2.7031078 1.1523644 4.4165964 1.3901607 -2.187158 -3.697373 8.5323715 4.833593 -0.6171533 -0.45809695 1.5502149 3.0728817 -3.5647686 6.4629383 -6.471718 -6.317967 -4.2714953 1.6940801 -3.7114456 -2.7892466 -4.8833914 2.910137 0.83110005 2.5268717 -5.101308 6.735342 -1.367993 -5.475167 -3.9909232 0.20686734 2.056615 -1.4957469 8.75941 -1.951585 0.036762536 7.244847 -5.258943 -6.8494153 0.30236602 -4.2578545 -1.3644361 6.442339 3.800786 0.50405735 -2.795361 5.8060546 6.647744 5.5286183 2.5328052 4.9842496 1.017911 3.510649 -3.2116933 5.016861 0.547535 1.3645827 4.0992904	(Z)-nonadeca-1,14-diene is an unbranched nineteen-carbon alkadiene with a double bond between C-1 and C-2 and a cis-double bond between C-14 and C-15.
46878557	2.0869756 14.079286 2.468207 -2.5153394 -1.418985 -20.839325 -3.0550692 4.5152407 9.095896 5.8840065 6.2755947 -8.676595 -7.8241158 9.462405 1.372985 -2.5469508 5.2924976 -2.6564453 -23.652176 11.401168 -8.642192 -15.018298 -12.795502 -4.8483925 -9.042478 3.7980928 0.8363164 8.849715 -0.63117963 -9.408797 1.3356882 -4.596062 1.5765648 8.990271 15.852827 1.4328567 -1.2997556 8.772324 -0.13640226 -1.4028134 -10.471683 6.406509 1.9799618 -2.1297326 -7.5215573 0.10098109 1.9443481 4.4562736 -4.5798197 10.952863 12.186389 -2.6679523 7.3895855 3.916802 9.490293 0.6290734 -2.1140783 3.990509 -6.053351 -3.6285274 6.5404925 -6.9239006 3.3722515 8.554887 -6.185652 -1.8798293 5.9691954 4.1637783 2.033182 -5.0525775 1.4731444 4.84248 -11.694939 2.5442858 -0.72701883 -1.6265262 -11.983809 11.099506 2.0103734 4.9578185 -6.7263455 -10.763593 -1.9586581 2.683635 2.6145177 -3.13744 9.932731 6.01463 9.08016 -3.998203 -0.81419086 -3.8821487 0.26274568 2.166594 -4.435571 2.0194044 8.989904 -0.20003778 -2.1778927 -3.090789 6.948738 -0.022958502 -13.22191 -2.3981917 6.06617 0.5246745 1.3207088 -0.11749728 1.9887217 9.05801 -8.455701 -0.922886 -0.2545219 -1.9452933 18.178156 -5.1319838 -3.0327096 0.9966367 11.968975 6.7618904 9.788119 -0.9082557 -17.10539 -3.258631 8.477267 -14.749633 15.992285 12.837607 -6.8306637 10.967708 2.1342943 5.2406597 -15.473224 12.48993 22.909 2.2043293 7.0239925 -0.40526876 16.848534 12.172807 -1.7007023 -2.7308967 2.9841447 6.866395 21.05268 -8.78071 -5.661158 18.233543 -10.495487 1.784889 8.998233 3.9397814 -15.958369 -0.3977508 0.77321887 7.2959943 17.711424 11.78948 14.292515 -7.4056473 -12.114698 -2.2187748 -12.900031 -4.121659 3.2516072 -8.019747 27.009909 5.5473166 -10.913646 -0.4200178 6.767642 5.6343837 10.320089 -5.503133 -1.0197725 -0.3169557 15.48677 9.428946 1.9597716 1.7054391 -5.7905216 -0.51022685 -9.198361 -0.20311067 4.921738 -2.4004374 0.94854003 -3.9735744 4.640583 -2.2462823 12.058821 5.6752734 2.943147 2.0461688 -3.316173 7.8292375 5.134335 -0.9338517 -0.657596 -0.7472693 -2.8484936 -3.3900018 6.441869 12.686385 7.245973 1.5328217 2.4649787 -4.8961606 5.883034 8.473973 4.1600437 0.6930341 -5.734783 2.6050768 -1.7241219 6.8059096 -1.749637 2.8810828 6.2810354 -3.9069135 -0.4867766 -9.635431 -4.514273 7.9168944 -9.826803 -9.608302 -6.5007343 0.11439763 1.573999 0.051567227 2.612482 6.54412 1.476769 1.4257407 -1.2789419 -1.4214596 11.529213 0.2621393 -8.265541 -8.061627 2.091886 -4.9992094 -6.0641084 -1.7371981 8.639004 -1.7395451 1.0069083 -3.440925 -2.7012458 -1.7211292 8.259678 5.9031467 -1.4065166 4.718251 4.4452763 9.818784 0.99488264 -13.913098 -5.0719333 0.22293554 -5.429305 -4.021016 1.1218051 2.193387 2.7851384 -4.8285575 4.6685724 2.6639347 6.2877126 -2.183757 1.4463184 5.1982226 2.4994311 -0.019117579 17.141758 11.890378 3.5173047 -8.258519 1.2589514 4.7876287 2.3159332 -5.933845 -2.4817157 0.51545435 8.457034 -9.295753 -5.2612042 -5.8160257 7.662249 0.09434572 6.5087595 -7.1499405 19.090794 -5.4676504 1.7138458 -14.850624 -4.0383472 -2.4392178 6.187506 6.8941264	CMP-3-deoxy-alpha-D-manno-octulosonate(2-) is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-alpha-D-manno-octulosonic acid. It is a conjugate base of a CMP-3-deoxy-alpha-D-manno-octulosonic acid.
86289120	-0.9302126 3.3908079 1.5230982 -1.1210034 -0.8884162 -8.486795 -0.41637033 0.022333682 3.6512413 2.890631 2.8855546 -3.2143433 -4.1253705 3.2909772 2.402798 -2.2456214 2.6618054 -2.528421 -11.198304 4.5200977 -3.468119 -7.537788 -4.5527806 -0.94755703 -3.6163402 1.3397936 0.61132765 3.229438 -2.1766057 -2.5904465 -0.43320736 -1.2526404 0.7376335 5.174327 5.635993 1.2516084 -2.7954776 5.429292 -1.7230587 -0.7968471 -4.2563677 1.3744835 2.5346744 0.99617994 -2.8906279 0.75467616 0.8284837 1.704217 -2.0318913 6.8908625 1.4531084 -0.29653108 4.0137606 0.44457647 2.5101798 4.429556 -4.3957806 5.089973 -1.8684303 -2.1856616 3.5931869 -3.0701473 0.7221372 4.3456783 -3.5440624 -0.8095194 1.4026681 2.2828584 0.034163862 -2.4241576 -0.040506117 0.7895416 -2.7736335 1.3354155 1.2884352 -2.855205 -4.0217633 6.4111443 1.2696958 3.3239448 -0.70453906 -2.7415195 -1.7259619 2.2026896 0.2971878 -1.7426281 1.9691995 1.7064157 5.036235 -0.9065058 1.4844785 -0.67517394 -2.3632357 1.0940678 -0.27472687 1.2238221 4.6544456 1.0271915 -1.241458 0.52467763 0.9629012 -0.011830868 -6.464805 1.1663003 4.1380463 1.549043 -0.9579896 0.15250728 0.68186224 2.2992568 -5.8347483 2.508155 3.5514114 -2.3396106 6.966636 -2.6396685 -1.0479907 0.9806678 1.320811 6.3647285 3.6252418 1.5580989 -6.8108206 -2.7828383 2.695497 -6.299785 5.183046 2.2666273 -3.0343425 4.221961 0.3215505 1.0962243 -3.7103152 5.334359 8.530076 0.96136785 4.9572816 -1.3156524 6.9823756 4.33611 -3.882054 0.44918877 1.45618 0.3183777 8.133969 -3.4215686 -5.9382315 6.101329 -3.5814607 -0.21182132 3.9140904 -0.039335757 -2.7187216 0.2533929 -0.41641116 3.123211 6.863966 2.9951665 6.423808 -1.5878136 -4.380211 -0.08137425 -4.5062575 -0.48192355 0.65883183 -0.9182863 11.185967 1.5456704 -5.2594776 -0.9327626 4.167354 4.5474815 3.465003 -1.7960342 -2.5018406 1.5033851 6.5589924 5.3751917 -1.9111471 -0.50407386 -5.0452466 1.8888639 -5.807508 1.2536916 1.620321 1.0448544 1.5842093 -0.9552238 1.6630642 -0.61778307 4.2239633 4.302233 1.8723193 2.2453885 1.5004632 1.4974946 4.8391542 0.75456375 0.21612477 0.23666373 -0.44081748 -2.5524857 3.8526845 6.3913074 2.973228 0.41531548 0.41435647 0.97536045 2.0188046 5.2568264 0.1410249 -0.44748026 -3.5695539 -2.9740596 -0.09878972 1.4200842 -0.47027752 0.6335797 1.4561918 -1.6971326 -2.003473 -2.0371447 -1.5533592 4.374818 -1.6249729 -5.263686 -3.2580178 3.0706248 2.1846147 2.0285873 0.7510316 1.5869584 0.83213925 2.9664955 -1.7378472 -0.9941776 4.0542836 0.9711563 -6.623014 -3.5538976 -1.0881554 -1.2072331 -3.012643 0.4254361 2.1503272 0.24521515 0.67710984 -2.5286825 -1.7206833 -1.7606376 1.4512101 1.6865478 -2.0154862 2.9654703 1.1727651 1.6045488 -0.0089529455 -4.0483236 -1.9766293 1.9606681 -2.6174254 -2.7825103 2.1325355 1.4942713 1.4670727 -3.6132007 2.8637834 0.8790344 1.835283 -0.5803444 1.2241955 -0.695391 -1.582516 2.9589412 7.237051 5.935228 0.15992703 -1.6592594 2.551078 0.73043275 -1.9553238 -2.398651 -0.82143754 1.8290823 6.0286536 -5.402044 -2.0302372 -0.8212299 7.0786147 3.8706608 4.2836895 -5.099362 10.227667 -0.7137805 -0.91491777 -7.02573 -0.07944541 -1.0145223 6.450205 2.8365343	6-deoxy-6-sulfo-D-fructofuranose is a carbohydrate sulfonate that is D-fructofuranose in which the hydroxy group at at position 6 is replaced by a sulfo group. It has a role as a metabolite. It derives from a D-fructofuranose. It is a conjugate acid of a 6-deoxy-6-sulfo-D-fructofuranose(1-).
46878520	0.22292118 2.6073148 0.39458087 -1.0766077 -2.0329092 -5.8126235 -3.6269815 1.7416219 1.8530535 4.3103194 -0.9821346 -1.9265527 -0.29314122 3.7061253 2.119371 -1.1843069 1.9077578 -0.83483875 -4.9789104 3.1337144 -3.971165 -6.062265 -3.0781767 -3.6794875 -1.6120641 2.4653316 1.1874077 3.4964232 -0.7623465 -3.557733 -1.9484954 -2.665547 1.6201748 3.2546988 3.4687047 1.4513791 0.30628976 4.24707 -0.7442524 3.5783863 -3.148646 -0.14167267 3.3156395 -0.39678508 -0.9558592 -0.51638806 1.1710354 -1.3547665 -2.2315001 3.711491 4.7694945 -1.1395425 4.627983 0.7678661 3.5293403 1.0721784 -0.75368184 -0.8629203 -1.2336309 0.017257467 2.5889757 -4.34986 -1.6336205 2.669921 -0.8183273 -0.21193382 0.14324947 3.3394742 0.049746595 -2.4234734 1.7483788 3.497284 -4.146619 -0.28397834 -1.333836 -2.4946032 -2.4346817 2.2509305 0.8234427 2.829988 -1.3243983 -3.082659 0.95679843 0.2982477 1.1865735 -1.7632223 2.123435 1.3806307 2.4588716 -1.0707922 -0.32783747 1.5609791 1.1509509 0.8659707 -1.3052682 -0.37509996 1.128103 0.4138135 -2.6472769 -1.8608906 1.5789771 -1.3866802 -4.8985143 -1.5162071 2.273318 -0.31440225 1.0617411 -1.6199604 0.2410622 0.3434013 -1.4949315 0.17378873 -1.8671634 -0.32367474 4.0470743 -1.9002374 1.9984396 -0.06539796 3.4077177 2.466765 4.354231 -1.4049704 -3.5852277 -2.3295271 1.8188375 -4.8617578 4.5151563 3.0388637 -2.425983 2.240711 3.9089816 2.0766833 -3.6441422 1.6452839 6.3688073 2.8974533 1.2339469 -0.42042577 5.4359927 3.906746 -1.4393328 0.2868204 -0.325195 2.1942098 5.503331 -4.4956193 -1.2384415 2.1880195 -2.9798346 1.8889983 3.3655088 -1.8119574 -6.661928 0.12762985 -0.8998109 1.332587 5.7551565 2.3140786 3.8001583 -1.4414316 -5.4471583 1.856139 -1.2044832 -2.1293669 1.8791244 -2.7190583 5.258679 1.9224236 -4.8165298 0.29697305 1.1860834 2.2620058 2.4174206 0.74248266 0.9708046 -0.9157477 2.4139469 2.6201246 -0.024815276 -0.3679847 2.12447 -0.07723415 -4.045011 -1.0996888 1.9850663 -2.7034984 -3.9460392 1.0956709 0.21633129 1.6129279 4.1462545 3.0272622 -0.16881275 1.2898462 -2.005739 1.4731467 2.2859833 0.67188823 0.8479833 0.36199766 -2.2468045 -3.7029257 2.0319786 4.4903636 -0.25046483 -0.34527832 1.8734522 -0.9695928 2.8615 2.880828 0.3317672 1.7431403 -0.31172624 -1.8998923 -0.042729087 -0.28317678 -3.6014357 -0.53197896 2.1865823 -3.7505224 -0.21819985 -2.0193932 -2.0938153 3.0436432 -3.569836 -3.0006304 -0.7406387 0.73357147 -0.28753063 -1.5722667 1.6587626 2.2739723 0.91727763 -2.224959 0.06139247 0.07795103 4.6541424 -0.9274742 -1.354683 -1.190011 -1.5242038 -1.0723462 -2.5168943 0.17363194 2.031451 -2.1637852 -0.11941342 0.16911323 -2.2876759 -2.948423 2.7718675 1.8387969 -2.1029491 2.3172133 1.613989 1.3118677 3.4332783 -3.7345014 -0.7932226 -0.13143629 -1.6919447 -1.7612926 -1.0825912 -0.4956383 -1.9719185 -0.45671827 1.2392888 -1.332539 0.6774816 0.40639803 -0.23334494 1.5233772 1.314589 2.9504197 2.7396717 0.7315495 1.4049674 -0.03339474 -0.2820638 0.22844458 -2.3051412 -0.72273463 -0.15413359 -0.44027913 3.2967618 -2.9285817 -0.77262664 -1.0694973 1.8529341 1.3859875 1.4221437 0.005680844 4.691404 -0.56193084 -0.35684735 -4.844114 2.2911136 -1.3675466 2.183145 2.7660518	3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate is the anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is a conjugate base of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate.
70789051	5.8132725 14.255215 6.2545547 -16.383709 6.571471 -20.962994 -3.2872243 13.769017 -5.8016443 8.199735 11.803365 -21.519703 -3.1254807 -3.3241363 -2.499517 -9.133433 -2.9151082 8.317526 -29.98036 3.377862 -17.689299 -16.612877 -4.5679216 -30.773119 -10.675689 20.619698 2.8683412 18.6129 -11.793243 -14.160785 3.0699346 -10.953734 -0.34495598 17.364487 22.729424 12.71053 -13.136176 34.939262 -5.4960093 16.599953 -12.332569 -20.1779 -3.264595 -5.3509884 -24.188654 0.19114695 -5.8423934 10.254712 -2.9135418 22.703959 20.71519 7.353847 17.60207 11.842077 19.751154 -16.6672 2.9064736 1.555715 -1.608069 -8.085337 -0.88431793 -27.944057 5.712092 29.756207 11.226157 1.5015352 -0.09678529 -1.0573924 4.9972615 -7.952858 -1.1894159 -2.3503628 -14.668224 15.751944 -4.3315 -0.8296223 -9.320215 16.429329 2.1147373 3.7656255 -19.10589 -9.704062 -1.1619503 15.779666 5.9710884 -1.9405496 14.889483 8.977896 29.72787 -13.260991 5.542372 13.160751 11.635496 -2.090732 1.2868702 -2.3492415 9.152995 0.90139765 12.746475 16.645073 17.054972 12.950144 -17.256044 -1.8052566 -14.1214 10.716243 3.7011318 6.277476 9.526443 22.241884 -15.632777 14.519005 -14.827113 -3.4424472 11.396575 -6.8163605 -4.974135 10.108222 18.850338 23.982533 30.105005 9.906418 -25.168036 -2.5247846 10.236686 -38.589558 22.300764 28.120407 -2.2887552 17.839773 25.177717 -12.0947 -13.267711 15.676258 25.064224 -4.8854356 14.355411 3.52733 35.894646 2.5154088 -17.084991 2.4521222 3.441674 12.225024 34.647217 -34.479424 -13.907448 31.65274 -23.708466 4.1061854 13.866251 2.0668533 -19.232231 7.4999304 -12.3167515 10.867996 22.534813 27.371483 39.606007 -3.6875868 -27.869507 5.970584 -18.493681 -16.433882 19.326117 1.309649 25.866404 22.04572 -15.665124 15.475393 13.532036 26.020569 0.17129302 -0.42577088 -6.6560273 -1.7868357 35.426727 17.061508 -27.92 -29.947317 -2.495007 4.1862206 -14.575646 3.6410356 16.30742 7.9963727 -0.035239764 -2.8396149 13.38024 19.568928 8.544822 30.962652 -6.1010528 0.09615753 -2.3813834 6.367737 1.5459615 16.351002 10.11761 2.9408104 -15.747046 -3.6211126 11.07184 13.578563 7.2215643 -16.495728 0.6060643 2.51299 2.0521333 6.714187 -7.074051 -3.5509994 7.7014403 -19.3778 -3.469038 2.1892135 -18.228678 -1.4036384 22.911232 -11.372144 -9.067051 9.516087 -10.729778 13.568758 -39.92593 -1.9778184 -14.87358 0.4047039 -12.758928 18.239384 -0.6303267 5.447263 -13.1012945 -7.6212997 0.4987615 0.3290262 30.118107 1.2406353 -13.180096 1.931317 -3.218222 -8.936406 6.668935 -7.103563 14.365747 9.140049 5.458568 -9.615792 -8.551995 14.771298 13.987427 -1.3453519 -4.5293326 8.894604 6.219441 -1.5839918 11.518337 -24.03484 -17.954945 -6.4493837 0.59532773 -13.815908 0.64294887 -9.596951 15.059321 -2.4101343 4.2362003 -13.347156 21.202976 -8.460427 -11.688972 -7.0398846 3.261071 2.9297917 9.647379 31.074734 -10.597865 -15.607706 19.302263 -5.967794 -7.7143846 -6.5897884 -7.506534 -6.3368587 24.701008 4.4277506 1.2855124 -3.9356146 17.586721 12.862949 20.129105 2.3563335 21.077244 -1.8442264 9.001037 -22.760878 10.051321 -1.9794669 14.384296 13.595572	Ins-1-P-Cer(d20:0/26:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexacosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 46:0(1-).
24779323	6.380408 8.879595 4.330628 -12.668708 9.206319 -9.178125 -4.407367 11.259867 -9.414021 6.1716332 14.03195 -16.013329 2.350552 -1.7829702 -2.7149096 -9.365864 -5.3103786 10.789472 -21.14143 -0.520534 -11.409667 -9.04426 -0.52443254 -23.327967 -8.186264 15.8172245 -1.4772907 18.767658 -12.202178 -12.249476 1.2755142 -9.699824 -3.3085735 10.704443 14.428111 12.0309925 -9.680339 31.35095 -4.37754 12.193874 -7.3451424 -16.979446 -3.8995662 -6.831846 -21.583067 0.53956306 -0.96215117 3.4789793 -0.3255298 9.441107 16.578844 4.386591 12.838416 7.5283866 12.376298 -16.274609 3.0607817 -3.893547 -2.020484 -8.374526 -3.0265577 -21.489452 4.503552 24.390965 11.976457 2.4679143 -0.60607564 -5.2110558 8.977076 -4.829945 -1.7474912 -1.9862823 -9.940034 13.630679 -2.811752 3.5592794 -6.100338 11.739112 2.7052014 5.212716 -12.530251 -3.232859 -0.070748925 11.240454 2.511925 -0.6186793 10.435202 8.261625 26.016531 -10.327055 2.1458087 12.258561 12.736948 -4.3329926 -2.0714407 -0.36737815 7.6963377 -1.6426146 13.527957 16.11142 12.31084 10.667911 -7.863506 -1.015741 -20.988642 8.906603 5.2583513 -2.0198715 8.608027 22.461388 -12.444072 9.398019 -18.461819 -2.4230814 7.370233 4.245 -3.8092365 5.8171754 11.73455 17.14616 25.137444 5.8042564 -17.639456 -0.5313414 8.05859 -35.9914 19.229912 24.034073 4.14695 15.645078 22.803461 -15.4986105 -9.349008 10.277197 14.383761 -1.5576668 10.91781 6.250147 27.729904 0.41126263 -14.250602 3.3816648 0.20674789 8.390527 25.002897 -29.282272 -7.1808968 25.490107 -17.606161 3.0223167 9.203557 1.5632854 -15.994921 4.222628 -12.205246 10.235019 11.054057 23.385553 30.966387 -1.7715242 -18.081348 6.371866 -14.86908 -15.157209 17.860147 0.3807852 11.4992485 19.841606 -10.408424 16.185122 13.693117 20.714561 -1.9333405 1.7414894 -5.012673 -2.7306545 32.01774 9.311247 -22.401001 -26.35565 2.2708626 4.4664702 -9.980088 -2.7194889 14.2106285 9.289917 -5.762461 3.3438077 9.324666 16.232298 7.584096 27.964153 -5.5130796 -2.0556164 -1.7966776 0.8703342 0.36255592 13.800022 8.137635 3.7949958 -16.831947 -3.2436507 6.812539 7.0646014 7.186992 -11.845678 1.1347609 -0.04455039 0.9377227 4.1697226 -10.810432 -4.287427 7.939666 -17.251572 -3.5146632 0.45041656 -12.591716 1.138503 20.517517 -6.161208 -6.95002 11.14819 -10.853291 7.4754467 -35.176086 0.46624857 -10.860459 -0.835329 -9.9223385 13.0189705 2.9706004 7.117388 -11.326119 -11.3785515 3.7185912 1.5356097 24.31461 0.16030967 -10.120573 2.6955338 -0.39539665 -4.378574 8.086314 -7.532608 8.68876 6.048121 5.199055 -4.1677322 -5.6163354 14.10639 8.603463 0.7398359 0.761516 1.9457389 2.442865 -3.87157 9.809412 -16.527376 -12.854593 -9.300715 5.4296103 -10.73291 -0.1323488 -11.2189045 17.560043 -1.4689718 0.61887795 -13.552601 14.346075 -6.8691177 -11.07382 -6.0901313 6.7327476 2.981404 5.846464 23.470514 -7.7647634 -13.120598 14.341799 -8.223486 -5.9248304 -6.218975 -9.493752 -4.808571 17.423475 7.09688 6.1180735 -3.869311 10.614621 8.237764 17.280529 7.0379333 12.555159 -2.8471062 11.539154 -16.091959 5.303751 3.4880035 8.624029 12.273238	1-O-octadecyl-2-palmitoyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine where the alkyl and the acyl groups at position 1 and 2 are octadecyl and palmitoyl respectively. It derives from a 1-O-octadecyl-sn-glycero-3-phosphocholine and a hexadecanoic acid.
101602538	5.8136473 6.55499 -1.809768 -5.574534 -3.5008454 -12.201344 -5.0933356 2.1623678 2.2655323 9.7453375 7.713094 -8.983098 -2.9429986 8.676159 2.9577112 -1.9910759 10.22785 -3.806434 -14.808869 10.20734 -11.496458 -12.387056 -9.400455 -6.0544653 -10.772766 3.4930837 4.1760516 17.650402 -4.132857 -8.307794 -0.21888287 1.8808417 -1.6712164 11.2474375 12.834405 2.5329876 -3.1428723 9.390954 -5.813623 2.0879729 -8.31498 1.7243317 11.033414 1.1944015 -6.7283244 -2.813114 4.6740174 -1.1515768 -3.424776 11.16914 7.2953725 -2.3065588 9.536546 0.85632336 5.168848 6.874443 -0.37186924 8.096374 -2.8800228 -2.796176 8.114308 -9.4107065 -0.36413172 13.197018 -7.560699 -1.5351715 4.4034724 5.435904 4.7759905 -4.4980164 -4.278946 4.5452824 -7.681892 1.1917301 2.045752 -7.9967823 -7.581266 10.876916 5.3250537 7.419496 -5.03813 -4.9613156 -2.2057421 10.392383 3.8628006 -10.185546 3.1537452 -1.6150737 15.019466 -5.563184 4.8522844 -1.3504639 -4.039001 5.0859275 -2.4786127 4.90512 2.59008 -1.1323032 -4.708149 -1.3162589 0.40582067 -6.4868298 -12.711875 0.22605246 6.678876 4.8162646 -11.664617 -9.186034 -6.1527753 10.950715 -14.793481 2.428432 6.121473 -0.81737864 7.751743 -7.466372 -0.1010744 3.2834818 5.373508 12.274793 6.8137655 3.154708 -7.4288235 -5.401174 9.091637 -14.3841505 15.074769 6.2116857 -7.257358 10.328855 7.230789 1.3211967 -10.273859 6.518692 10.229205 0.72632927 8.483418 2.8088434 13.564715 8.178088 -8.777388 0.42809254 1.8064622 5.57789 7.0594068 -7.471982 -9.050449 9.902892 -7.7950673 0.96471536 0.27838153 -4.0829716 -5.6167207 0.71684486 4.29707 -1.0435882 10.462145 6.547013 11.182226 -3.712238 -13.672042 0.9714798 -9.871289 -4.2607327 -10.997744 -5.256976 14.8817425 3.7038937 -10.040193 -2.8343697 1.0183374 5.8393874 3.8527656 2.7293801 -3.6638792 -2.5131657 6.543149 14.791591 -5.6929617 -1.5711359 -1.0203805 9.023994 -8.690473 3.0694926 7.768634 3.544808 -0.73486435 -1.9720263 5.4395714 6.3395433 10.680524 10.814951 6.222204 -5.9524765 1.9783623 1.8876095 8.811563 3.7036376 3.2223444 3.342347 0.8061061 -0.94404125 9.493738 11.123081 5.2099495 5.4770913 3.8074794 2.0696661 3.450097 10.330514 -0.303811 -2.0449502 -7.920671 -7.297883 2.8722186 4.6051474 -1.5665015 -6.55499 -0.80048263 -1.0434058 2.3835628 -4.505534 -7.214306 3.9661782 -1.4063294 -8.690792 -6.220392 5.5608244 -1.2574046 8.633566 0.36572865 1.0291773 1.3139206 -0.22016394 2.3338559 4.256802 8.8499365 1.8575348 -4.0867443 -7.7333026 -5.215072 -1.8979753 -4.039063 3.0360734 -4.6019893 -1.5117753 0.5552693 2.008543 -5.21132 -6.0329957 6.172674 2.3941822 -2.8160157 3.658159 -1.7028513 7.960621 8.628866 -7.1565094 -0.5087817 2.4538138 -5.1332808 -1.6798764 -2.9111412 1.0773441 -4.3507605 -5.327921 2.1149054 -1.7558695 7.4151926 -1.6616442 -3.7026198 -2.5969894 -1.8202717 8.334244 14.042834 -0.18004371 -2.6853232 -5.6259594 -0.8125199 -7.7977386 -10.739914 -3.801446 2.3178298 2.2100883 5.6997848 -11.063685 -10.262696 -3.457986 14.250628 3.3010333 8.134382 -6.0195117 18.314682 -1.8776827 -4.418816 -15.9431715 1.7029006 -2.9685485 6.927037 7.0421104	Glycodeoxycholic acid 3-sulfate is a bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is a bile acid glycine conjugate, a 12alpha-hydroxy steroid and a steroid sulfate. It derives from a glycodeoxycholic acid.
71329	-5.0211306 2.7231653 -3.7158332 -3.9264786 5.295233 -7.861657 -6.8338604 5.738573 -6.3844357 3.9078836 7.7227554 -7.3371015 0.32219744 6.20059 6.3177752 -5.9788027 0.7498255 0.039850906 -12.397679 5.5580177 -10.281291 -2.5610678 -1.4696761 -10.460777 0.70466304 0.7703812 0.50420094 8.768609 -7.123539 -6.513582 -1.3045398 -0.73275447 -0.19658482 8.867965 0.30484533 7.586749 -0.5732717 8.953965 -1.1706114 -1.8033075 -2.3807578 1.0795138 2.8296897 -1.9726062 -5.5014467 -2.8773518 10.630325 -6.241602 -2.8296812 7.652372 6.974046 2.2697709 7.308818 4.194335 -2.1757689 -0.80943036 -3.3122137 -3.0082788 -6.1887326 -3.2152848 0.11011243 1.219106 0.45196006 2.011755 -4.6571226 3.7968206 1.0983176 -1.6141604 0.34789145 2.67768 1.2761663 0.036956295 -3.485358 3.4114726 -5.497733 -1.9029403 -6.3237357 7.4394627 10.378784 10.718806 1.3998336 -3.571093 -0.97015905 2.222502 -0.90706396 -2.040201 -0.834612 2.324163 11.073336 -0.94070566 -2.554998 -4.1132913 -3.821506 2.6932461 0.996451 1.5295744 5.105251 -4.03295 -4.1226044 4.9275227 -6.085727 -1.429107 -7.1451845 0.65371484 1.893789 2.1318657 -0.23781835 -7.648361 1.4794296 6.552063 -13.174747 -2.968508 -6.427197 -5.3022466 5.3440475 -2.4591165 5.280561 5.847612 -3.4496624 12.330413 5.177347 -1.4061435 -6.3906865 -4.5777483 10.847147 -9.821803 11.512077 5.741504 0.98453474 5.1632037 11.341344 -2.5520802 -7.3466883 7.2265935 5.333615 1.6125308 -0.4301562 -6.5107546 4.1616383 4.6791415 -6.8738337 -0.8659762 0.9236119 1.476525 12.436099 -7.6102 -3.596151 5.7124176 -7.7816625 0.81505156 11.46348 -8.243523 -5.5240006 0.8956556 -2.4900017 -2.621145 3.4874246 -1.2149327 4.749621 -6.426092 -2.8664603 -1.6809127 -9.740221 -0.58331907 7.941939 -4.3671002 10.230054 7.089236 -6.3455005 -2.0796351 4.230986 0.17924754 7.429287 -0.049236834 2.9670503 -5.0988855 9.43966 3.922584 -11.100263 -3.798489 8.6289835 4.1912837 -6.06911 0.6268989 4.872929 4.3858075 -5.67993 5.309595 -0.7722851 1.9110757 11.184347 0.8268254 0.722655 0.23936549 -2.687553 -6.196487 3.1347046 2.2305446 0.15263464 -0.6822914 -1.7671571 -14.649541 3.95659 4.7840853 1.0593647 3.3604329 -0.4379601 0.8361236 5.789439 5.5045857 -6.62912 7.9519405 3.5556846 1.5841926 7.0328126 3.6540651 -4.5655966 3.9422278 -3.2247121 -2.5841765 -0.05181873 -8.66368 -12.260103 -1.9166137 -7.869937 -1.6351595 7.6269813 0.18075025 2.5728981 -0.13561383 -0.55802286 12.914801 -1.0273815 -3.1872463 -2.137676 3.4367795 0.026683941 1.0882738 -0.64599425 0.5191784 2.4225283 -3.9939427 -1.0346061 -2.1678412 -3.2441652 -0.8666563 9.939436 -2.3082476 -6.820162 3.855508 1.8642802 6.038296 9.585884 1.1040007 -10.259649 -2.3185563 5.0224223 -6.3490114 1.2649719 -7.36362 2.6369338 -2.9767048 -2.3119073 3.8765244 -4.0500336 -1.8192751 -0.45543382 3.7381213 2.691671 7.0169215 1.5762895 -4.1223197 2.5896673 9.768009 15.60784 -6.147295 0.15010628 3.2253144 5.579553 -2.3371725 -11.999535 -10.351449 -6.3384967 9.480819 9.702114 -3.5373535 8.885529 -1.980897 9.146097 0.63127744 7.660349 -1.3379661 9.555661 -3.7834985 2.0013914 -7.0727453 0.5046013 4.061294 4.7576785 4.49195	Dofetilide is a tertiary amino compound that is N-ethyl-N-methylethanamine substituted by a 4-[(methylsulfonyl)amino]phenoxy and a 4-[(methylsulfonyl)amino]phenyl group at the terminal carbon atoms respectively. It is used as an anti-arrhythmia drug. It has a role as an anti-arrhythmia drug and a potassium channel blocker. It is a sulfonamide, an aromatic ether and a tertiary amino compound.
443198	1.2167736 4.653437 1.7126793 -0.6202497 -2.08433 -4.870518 0.8817786 2.566966 1.0778495 4.4136553 3.443781 -1.6448848 -0.31620014 3.0137637 0.6787197 -0.49591374 4.3810654 0.0133253 -8.323281 3.298851 -4.0895324 -4.6080832 -3.226842 -3.7129529 -5.2117567 0.66526705 1.049063 5.074099 -2.2767005 -1.680752 -0.35808122 0.25036553 1.2045788 4.0507245 4.460945 3.0968013 1.8736421 3.4041455 -1.6592788 0.53043145 -2.4693625 -0.0071485043 -0.8015103 -3.0628862 -3.8163762 1.2280447 3.048952 0.33233112 -1.0790488 2.4445047 3.6064515 0.57108617 3.2365522 1.0807059 3.9341292 1.8245591 0.1988684 1.0324991 -1.8382697 -3.964466 1.9277663 -4.9774413 4.3385615 5.9526076 0.09258715 -0.78517646 1.8728051 -0.7443092 2.1252418 0.70849514 -0.2592227 3.913423 -4.783353 2.852015 0.23696956 1.1062331 -2.7327502 2.6018846 0.6259178 0.75236803 -0.9421125 -0.8102831 0.4852935 0.46556133 0.1736717 -1.3964864 5.0454674 2.783035 4.978317 -0.70266163 -1.0766809 -1.8079529 1.8489052 -0.2825103 -0.49120554 2.1958094 3.7541556 1.1102847 1.6982268 1.4539448 4.0482697 2.947412 -2.4077551 -1.7622551 -0.8821286 -1.3394214 -1.3397264 3.7406173 3.129957 4.4015465 -3.4025908 -2.807201 -2.6683235 -1.9030075 2.0731168 -0.36953342 -2.4253902 -0.20215297 1.4669652 2.1204247 2.521953 1.3701742 -6.4273434 -0.06769959 0.005668193 -3.578612 4.099891 4.8605704 -1.2034913 5.398994 1.9404174 0.36260223 -4.404277 2.9048655 5.6947966 -0.31587657 2.3707085 1.3305302 7.052024 1.2973843 -3.6854408 -0.14608641 0.8932997 3.417213 7.052173 -7.64909 -2.1877441 5.977679 -4.6658616 2.807337 2.932609 -1.0762832 -6.0444674 1.9776802 -1.290228 3.2365787 4.07217 5.696702 5.9552693 -1.3964844 -2.2308702 0.97115505 -4.854523 -2.3124273 0.087872654 -0.2446864 7.8630624 2.1287556 -2.8535259 -0.16358729 3.024091 5.347078 2.529085 -1.8926523 -1.0399264 -1.9282092 7.5474386 4.2073574 -0.92429495 -0.94978476 0.019596279 -2.0706642 -2.697924 0.9691361 2.5969205 0.27246028 2.0431738 -0.19078264 0.99575603 -0.09052836 2.1235046 4.058172 1.717313 -1.5263541 1.6188495 4.3942256 2.0135562 -1.109205 -1.7674948 -0.14700621 -2.757062 -0.9637355 4.2766213 2.698939 0.7509877 0.5740052 -1.0567735 -0.20949467 2.156176 2.6203628 3.1606636 0.62417185 -1.2912166 -0.05673711 -0.43383384 2.1336288 -2.4147723 3.3771803 5.9215026 0.22746062 -1.35288 -1.5751749 -0.37245488 2.8924177 -4.594576 -3.8263712 -2.2486553 2.893314 0.16895187 0.29784387 1.127491 3.217029 -1.1649125 0.84383655 -0.6717966 -1.4933933 3.2432833 -0.6858914 -2.685559 -2.6687863 0.6747885 1.2298547 0.97191775 -2.0505905 4.6472144 1.3170917 -2.4508035 -1.5894552 -0.27483654 0.9998416 2.4021478 3.2178345 1.3318124 2.1129293 -0.6834527 -0.4152614 -0.12782937 -4.863535 -1.2582022 2.0016944 -0.8137524 -0.3936062 0.032072306 -1.1443126 2.2748342 -1.8761214 3.6482618 -1.2002814 2.4234822 -2.6333501 0.34739673 1.3498797 0.2653818 -2.6529822 6.086944 4.297982 -2.650064 -3.6871386 0.109486245 0.7955885 0.04875177 -1.6018935 -4.616079 -0.5768446 4.0423946 -3.6428006 -0.7449944 -0.9585088 3.6292498 1.5456712 3.463437 -2.2100334 5.226609 -3.4574592 -0.35812125 -4.324482 -2.3194861 3.6894944 4.463788 2.041342	2-C-methyl-D-erythritol 4-(dihydrogen phosphate) is a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2-C-methyl-D-erythritol 4-phosphate(2-).
5280719	3.0234973 7.077795 -0.78104144 -4.052014 -1.831606 -6.6303864 -4.2363706 2.6746538 -4.4693007 6.1724014 6.6055274 -5.49067 1.4860888 3.0081792 0.20117307 -2.612623 6.6683803 2.8504515 -11.517735 4.275775 -3.4173617 -7.0952682 -2.2279112 -8.943553 -4.9207377 5.539869 3.443185 11.774824 -2.8125525 -5.943866 -1.0455692 -4.789651 -0.098400936 7.5230436 10.753062 5.085712 -0.8083818 8.433142 -1.8739895 4.2982936 -1.8895801 -3.6438344 2.006949 -1.399127 -7.9765964 0.5427061 -0.008549795 1.3431171 -1.5995307 5.456045 6.824583 1.7955166 5.8852205 4.7258024 2.6115153 -1.9139385 -0.26134813 0.30425334 0.31906423 -3.2635663 0.6626369 -6.9924107 -0.47643223 10.3000145 0.4938899 -1.448941 2.2177134 2.410421 4.1136093 -6.666774 2.5869083 2.2079678 -5.444733 1.1262871 0.5942994 -1.3813175 -5.8269625 8.088469 3.2404292 2.4568455 -5.0596924 -3.5674996 1.3073993 7.2787447 2.4905133 -2.148517 -1.2856822 -0.17723358 8.806141 -7.3198285 1.7960491 3.9772496 5.236873 0.35760695 -2.48998 0.38426036 -0.34749326 -0.47658277 0.47774637 -0.06687477 3.0341504 -1.2112293 -6.4008865 -2.4285197 -1.4064102 4.9833946 -2.0378673 -0.77070063 1.7753916 7.1372848 -5.535955 -0.10230692 -7.32575 -3.4491417 2.172831 -1.6731716 -2.9439118 5.831204 5.1391134 7.5261745 8.811911 1.2998375 -1.6099238 -2.1011202 6.4960227 -13.847613 8.917272 9.0162735 -4.8526897 7.415294 7.924457 -3.633635 -6.583552 3.4372618 9.209953 -0.70861506 4.331723 2.0971706 11.589611 6.1074038 -1.7756964 0.33840966 0.57966256 6.3853726 8.083854 -11.131005 -5.0167937 8.58142 -6.773968 0.56619066 0.9468201 -0.6977304 -9.7400255 1.4740961 -2.1403286 0.62229115 5.517939 6.8400764 12.325216 -5.3697767 -12.912788 4.2954507 -2.9458215 -5.37266 3.8452039 -2.2462263 7.8488936 8.866981 -6.373517 3.059548 0.641884 7.9741073 1.1966265 2.17511 -1.3110262 0.15069458 9.731587 5.5214686 -5.8340554 -3.1117592 2.030789 0.11362551 -8.410312 1.4919815 6.5663514 1.3241493 -3.6982098 -1.386221 2.8289561 5.5158916 4.16003 9.593241 1.9952763 -1.6030873 0.2291431 5.2303815 6.4266167 3.768734 4.1764803 2.1227715 -1.6959124 -1.0318844 3.3773336 3.7764754 2.0271475 -3.184854 1.2586662 -2.9592066 1.8690209 -0.10954071 -0.27213198 2.3465948 4.8486037 -8.055203 4.376514 -1.1290058 -2.5814378 -6.023303 3.4916852 -3.2331498 -0.97764623 5.560864 -5.751935 5.8472576 -11.504069 1.4268394 -5.7639346 1.7319 -4.66982 2.3126316 3.6963937 0.6792077 -1.5845908 -3.3756132 -0.19228055 0.27923918 8.594006 -2.0613456 -5.8766823 -4.95022 -2.4185822 -2.3809211 -0.86876094 -1.3955389 2.3247774 0.78330916 -0.37837344 -0.3162294 -3.552461 4.0814915 8.358698 1.2476562 -3.6652987 2.6250756 2.5958035 -2.4970021 9.546375 -4.984584 -6.4994826 -3.9640422 1.1672502 -6.1214585 -3.5460439 -2.630014 0.21015087 1.1932057 5.950063 -4.1183825 6.854592 -2.9116373 -4.274871 -0.9831178 2.0077431 3.2248836 1.1504894 8.416561 -1.9896436 -2.078991 3.0525286 -4.743147 -8.374352 2.9854507 -1.075136 -0.020556197 5.0968156 1.2350192 -1.0395546 -2.793779 7.7610283 5.15242 4.1632514 -1.2250293 7.401403 -0.58675635 1.351791 -6.3213735 4.690355 -1.1209506 4.0087495 4.7892	15-dehydro-prostaglandin E2 is a prostaglandins E. It derives from a prostaglandin E2. It is a conjugate acid of a 15-dehydro-prostaglandin E2(1-).
8316	-2.3889692 2.8817034 -2.9402964 -0.9076051 1.6013424 -8.318094 -4.7588806 2.5533092 -1.2728941 2.190285 5.077641 -5.6115723 -1.3783396 5.6521206 5.373844 -1.7828016 2.6859398 -0.3082726 -9.5358095 3.2137623 -4.8975782 -2.749524 0.9289098 -3.547126 1.9149054 -1.4142581 -1.1212643 4.291759 -3.5228322 -2.3830104 -2.82669 -0.37643206 2.510244 4.099265 -0.41088417 4.065418 -0.37492478 3.04402 0.59082365 -1.3217404 -1.9540854 1.1876266 1.1811807 -2.0440266 -2.0480227 0.0067139817 6.642871 -2.9844117 -0.5512185 4.9775057 2.9987621 1.380593 3.5960555 3.0973253 -2.9150248 1.9919912 -5.357544 -2.215348 -4.0202045 -2.6616297 0.8418862 0.5822875 -0.11159441 -0.35884228 -3.907726 1.1816158 0.16303875 2.0674639 -1.882133 3.612177 2.6927176 0.047230527 -1.1713169 0.12094499 -1.9237195 -3.1365228 -3.8597004 6.532071 6.925895 7.660837 2.807327 -3.84838 -1.1073493 1.2671084 -1.4159292 -0.80804455 -1.2711495 -0.51835865 5.4771056 -0.9146796 -0.49331602 -5.524562 -2.204224 1.2883062 1.0726117 1.7217134 2.468534 -1.4588405 -5.383824 1.3501215 -3.243949 -2.3816326 -5.842258 0.03331895 3.1406276 -0.24859814 -0.33927256 -3.2303412 2.7075765 -1.2185764 -6.572536 -1.8902378 -1.659583 -2.1838431 6.254051 -2.3336782 2.983044 1.0399213 0.07736629 7.462844 3.1847095 -1.1895051 -6.290492 -3.0456922 6.622488 -3.0796773 4.4620976 2.4261415 -1.335094 1.9744434 3.7565935 -0.07718664 -4.2864184 1.3854051 5.6267037 2.1972682 -0.39491275 -5.3687444 0.9778743 4.5018644 -3.6529999 -1.6864667 -0.14860779 2.3101964 8.895833 -2.4508896 -2.8309474 2.067541 -4.388989 0.41696227 8.799738 -5.169411 -7.331106 -0.18372943 -2.4727063 1.8608857 4.3735023 -0.720225 0.07830416 -4.684334 0.30700272 -0.56801283 -4.2746234 -0.8302058 4.5714436 -2.9864402 7.9150653 2.1077754 -2.5350292 -3.9846857 0.5996757 -0.20618498 6.068888 -1.4667461 2.4609659 -0.4310617 4.341499 1.2450287 -3.1667287 0.077454686 4.060277 0.8224201 -4.2844815 -2.3389666 3.4430678 0.65285224 -3.9350142 2.2057393 -0.01987636 0.43386424 6.731799 0.1251748 1.5898373 0.6768091 -5.0695667 -1.7270454 3.8805194 -0.91922915 -2.4543247 -2.7249267 0.1327966 -9.554242 3.9804063 2.6373858 0.5646224 2.2012293 0.057464853 -1.0918422 5.7173343 3.5287242 -2.820302 6.659908 -0.3805603 2.6660862 4.067984 0.82429767 -0.71889687 2.0083153 -2.6145875 -3.1298516 -0.07031966 -7.0047464 -4.5379515 -1.4018478 -4.214394 -2.6692991 4.644574 -1.226199 2.4867778 -2.737261 2.2174027 8.3294525 1.4029578 0.23600811 -2.6998217 0.45569843 -0.028510913 0.05530113 0.07592502 -1.5572836 0.9755156 -4.439035 -2.5490327 1.3637174 -1.4147639 -1.2111897 4.072648 -1.4009516 -2.3451498 1.6849594 1.1474636 4.8961506 3.2296143 0.2681538 -4.0910206 0.11830516 1.974855 -4.354558 1.6624635 -4.5576377 0.69295114 -3.2427783 -2.890217 4.0478015 -4.113302 -1.8318782 -0.96196127 2.3871846 0.2935501 5.078032 2.8367746 -1.7213287 0.6248525 8.283287 8.404061 -2.624755 2.9398768 2.5913153 1.8910248 -1.8788016 -5.78255 -6.1443872 -3.0267434 5.273272 5.5723324 -5.443166 5.5718055 -0.42968088 5.122143 -0.3354245 3.5190563 -1.2209125 5.578768 -2.232144 0.79819775 -2.8543675 1.033518 0.5168217 2.3990536 1.8445861	4-amino-3-hydroxynaphthalene-1-sulfonic acid is a naphthalenesulfonic acid and an aminonaphthalene. It has a role as a mutagen. It derives from a 2-naphthol.
53477625	-5.582459 11.302858 6.876 -1.468416 0.9938554 -33.524597 4.14857 -0.77644765 20.022264 8.051879 -0.29984215 -8.55834 -15.70232 9.421262 8.474851 -5.1053863 8.930359 -15.493695 -39.28566 18.958757 -9.641369 -25.689028 -19.353603 -8.825173 -14.230656 3.3553846 5.2999887 10.438487 2.4430616 -10.458373 4.368091 -3.6979032 5.274326 15.001355 27.740099 0.75213397 -9.148841 17.307112 4.809036 0.6090658 -18.022676 7.2710185 -3.038358 1.9864681 -5.470341 0.18139541 -1.5751384 12.802233 -2.2049978 35.624523 12.421993 -5.3747582 17.453064 3.522725 25.891668 -0.2509977 -6.440708 17.051897 -6.27687 -4.534199 8.045539 -12.289748 2.598521 8.941622 -11.062257 0.41410393 8.243874 6.639098 -1.4093617 -12.363651 1.6339558 8.024542 -18.180874 6.7722063 -0.50451994 -11.498264 -29.151133 18.289906 -0.9905402 3.7315986 -16.33878 -12.551798 -9.903566 5.1683354 9.926214 -4.3074956 15.43653 4.798204 14.097845 -5.2771587 -2.1499417 0.13006659 -0.63939834 7.1121235 -3.4178405 -8.127688 14.911154 5.0026135 -0.39479405 -6.181138 16.644958 -1.1919347 -23.697798 -1.2209198 14.852803 6.4369984 -2.9933152 2.658229 3.1660786 9.153074 -12.943953 10.378623 6.068834 -3.3895628 24.514051 -16.5007 -7.1835456 9.561254 17.036816 14.318565 15.52021 5.8688073 -19.216436 -6.2237973 12.008951 -32.33938 27.827345 14.070244 -20.547468 14.13608 0.34318724 8.332394 -21.964573 28.927496 35.414433 7.169257 8.213332 -6.016853 28.079302 23.212618 -13.955194 -0.53952914 6.4842257 8.382827 37.601982 -14.115624 -13.037454 27.972681 -21.658731 3.52799 14.354609 7.09743 -16.834854 7.286539 0.7927723 8.97216 31.403217 17.389204 34.156876 -7.319839 -31.808008 1.1826898 -15.699883 -1.4741195 10.22977 -4.844693 46.864586 13.329989 -19.542261 0.12438647 13.283197 19.024502 14.645462 -3.7327785 -5.6909056 0.36957926 23.494816 22.794676 -5.696312 -4.099269 -17.709307 3.8477542 -16.553734 0.9227355 1.8388081 -5.9885798 4.705221 -13.563893 6.364881 -1.2320082 11.806095 8.893985 4.4298124 11.249692 1.1192049 12.636514 3.489399 1.9937309 3.8572776 4.2139163 1.1003788 -3.1070077 9.168274 22.917881 8.574262 -1.8503276 -3.0833635 1.1733558 -0.56678 13.520244 3.4052477 -4.362492 -12.322718 -6.4773374 -8.497205 14.45483 -4.521648 0.054447673 8.693612 -9.870747 -3.6623037 -0.35668966 -2.1811612 16.729517 -7.3579354 -15.829239 -16.130913 6.1849413 6.84068 9.225091 -0.38253695 4.233657 3.70686 2.378965 -3.7902422 2.678355 17.545013 -1.6810174 -23.816965 -10.4453125 -4.9159994 -1.5343356 -0.5519299 -4.9801383 13.908827 4.0464816 2.89415 -11.730458 -5.0845623 -3.0555184 6.262227 5.8323417 -10.82342 9.414153 10.556962 13.557177 0.4701609 -24.607508 -10.691962 6.0517545 -11.385062 -11.841109 4.296436 -2.4810395 3.3238933 -6.974317 11.876934 10.357904 17.883583 -4.3579636 1.9824739 1.0311776 2.631572 2.345749 25.799124 23.696533 -3.1157014 -11.488999 12.714475 11.489837 -0.07719928 -4.022862 4.489127 0.6425847 17.108912 -15.597913 -9.610058 -5.9867187 20.759493 5.8509393 10.004803 -10.626758 29.53735 -2.9179137 7.5168347 -26.384369 -4.419102 -5.9235044 14.763871 6.8863115	Beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
25240373	8.665371 15.393705 6.156109 -18.092987 0.4257516 -12.040089 -12.098379 11.3422985 -17.274708 13.348745 21.324863 -16.739782 9.137925 -5.6636553 -1.9386663 -10.699939 4.8233004 18.23701 -25.391356 -0.88725436 -7.635148 -4.600478 3.3631306 -29.794165 -9.02203 16.122135 2.1757514 26.697548 -15.607824 -15.446346 1.96078 -14.118912 -6.56256 13.366908 24.856857 15.8921585 -8.609305 31.900658 -3.2594268 17.12182 -1.3122109 -23.169502 -3.5389953 -8.272572 -25.109829 2.9174135 -4.9433055 8.911392 -4.888443 14.541676 20.456158 12.241707 17.355644 14.915628 10.230188 -18.773188 0.8350166 -2.271145 0.79726464 -9.161797 -3.238947 -26.87805 -0.78174466 33.443394 13.25823 3.2724 1.4377 -3.9832954 14.471806 -11.770782 3.4898648 -4.39143 -13.466683 12.480827 -5.6411276 4.5773654 -6.629997 19.523823 8.165453 5.619408 -15.634734 -0.92490304 3.178374 22.28698 5.5295115 -0.43056467 4.6525855 6.6968694 31.78801 -20.698753 7.4914975 13.877394 19.231611 -4.533016 -1.496455 -3.9019976 4.430355 -0.32412922 13.7320795 15.554253 12.776303 8.727748 -13.5702 -2.497668 -24.573622 14.190259 3.2446702 0.20329383 10.40411 22.887733 -11.416321 10.2570715 -26.17817 -7.2648044 -0.8582335 3.2475414 -11.683249 13.830914 17.131102 23.88867 33.327652 5.624557 -4.6071463 -0.95884746 16.326805 -45.418148 21.265884 32.490932 -1.5269822 23.309845 29.75365 -19.87092 -10.671064 10.601929 20.812807 -8.228727 9.560352 6.5468254 33.24582 5.799961 -15.218852 2.132535 2.01489 11.355832 26.33221 -41.96736 -11.533629 27.187975 -23.268805 1.0172092 3.2754166 -1.2410355 -21.623701 6.984928 -10.87202 8.225631 10.374949 26.536825 40.836678 -5.8880982 -30.62466 9.904446 -11.065762 -18.273354 21.782925 2.5853012 12.205182 26.890644 -13.774126 19.408777 10.128889 21.793049 -4.334283 6.7194467 -5.1339254 0.9096237 34.60221 11.249245 -28.470783 -26.651798 3.2311647 5.3043504 -12.0908165 3.045487 19.028786 11.017462 -7.4627905 0.8117185 12.891253 21.458796 3.7672424 34.294895 -3.0058193 -3.0393019 2.7329304 5.992013 9.711174 16.926277 14.253709 6.8973446 -13.498547 0.6137337 8.177292 6.0605793 6.320464 -17.280376 2.631217 -3.1365075 2.9885325 0.29503465 -13.515311 1.3522714 16.584673 -26.309286 4.324945 -6.0038624 -9.924395 -11.241546 23.718687 -9.340066 -9.716015 22.08093 -16.753063 13.203676 -47.99481 10.437962 -16.388865 -0.21147186 -15.862252 16.685478 7.8426 5.7421417 -10.195904 -15.826191 5.108348 2.9016151 31.641964 -3.696652 -15.97111 -5.5934534 -4.707882 -5.228166 8.132427 -6.7040243 4.1985207 10.376365 2.6689773 -3.2008724 -10.719087 27.044874 18.878792 -1.7578125 -3.7700238 3.0532079 7.8335996 -10.753847 21.082731 -16.553333 -19.022518 -12.422555 8.4306755 -15.0811825 -4.944372 -12.006432 13.690472 1.7180402 5.557581 -14.1136465 20.877476 -8.867927 -14.165732 -9.480784 3.2171547 7.4851933 -0.21368174 33.774586 -8.673027 -6.926858 21.054438 -11.827824 -16.256653 5.4013114 -9.802753 -2.7192597 22.073568 17.123945 5.2904477 -10.743439 17.829142 18.102678 19.55341 6.988064 16.214817 -1.5804317 12.663464 -12.542304 13.2985325 0.37678653 6.6428814 10.957646	1-oleoyl-2,3-di-linoleoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, linoleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. It derives from an oleic acid and a linoleic acid.
213046	7.9367876 12.206023 -5.9662967 -3.2325294 -2.2740674 -4.132793 -15.491474 3.049782 -6.4901934 7.7882195 7.48922 -9.526005 -4.5253444 14.445485 -1.5799345 1.5015025 11.8814945 4.226904 -8.5910845 8.505146 -7.862973 1.1821773 -12.189231 -7.725586 -4.346949 0.8110441 0.49189693 16.076757 -3.807053 -4.321276 2.5784028 1.3538638 0.52644944 8.353193 8.455708 -2.307429 1.710809 3.481639 -5.718858 -2.9252467 -9.558481 0.48612732 10.30955 3.2897806 -2.8399708 -1.7829174 8.775403 -7.7645345 -2.4090827 -0.6732126 7.3462515 -2.6512558 3.8251433 -2.1376958 -3.4917479 3.0728967 -2.525691 0.6758139 -7.498948 -1.8396716 5.3626113 -3.9909263 -3.9015734 11.538616 -1.9999223 -0.4447894 -1.0069927 1.8317499 1.7299316 -0.18325531 -3.7827768 3.6739063 -2.157277 -2.2476053 2.8071425 -5.434272 -2.1689818 15.579338 10.352499 9.170822 -5.1338243 -7.4325094 1.9676145 9.081803 1.6197308 -7.510056 6.989573 -2.371856 18.897943 -11.666667 0.099879414 -5.9596777 -3.3881645 1.8985 -9.326299 8.706749 -6.902267 -1.7989506 -5.232781 1.0890765 -0.24924928 -9.896891 -12.706488 -1.0298641 9.30528 3.4227614 -4.477619 -6.282441 -6.0857363 10.502569 -3.7150638 -2.9828827 -0.6240355 -1.6661613 15.25101 -9.471585 -0.26800686 3.1598868 7.7896833 8.734285 0.014344316 -1.7261374 -8.933057 1.2313582 9.95668 -12.578346 14.649911 8.331725 0.6486929 7.998604 6.811818 0.6562161 -16.519835 8.517801 14.738979 1.0290804 8.034993 1.1338205 1.8150518 7.67134 -2.8442864 -1.4881961 4.137497 7.3236203 8.027446 0.67234665 -6.270667 13.686791 -7.0238094 1.9646217 5.8568544 -2.2667649 -8.513737 -0.8253328 -1.9116479 -3.9788227 6.7146053 2.5211596 6.9481072 -7.1178694 -8.588359 -1.5298706 -17.751286 -4.895701 -4.8509684 -11.36191 17.628246 7.0758305 -2.7934098 -4.9816384 -5.9352236 -2.4064174 9.531071 -3.4057589 0.7346065 -2.0867026 -0.46027762 6.849589 -7.789859 5.5845566 6.2570424 3.4385624 -6.2813597 -1.1689698 7.2119393 -3.6320229 1.07447 2.181914 -1.5015192 2.5373588 13.316268 0.7185905 5.515915 -3.5997832 -5.996185 2.892567 0.23228237 -1.132204 0.40582454 4.740233 9.5308 -7.208959 2.3435798 4.2891417 7.566885 8.459167 3.7130804 -4.3999715 1.2098889 8.619364 5.8087516 1.3509823 2.49437 4.2993755 7.102931 3.881881 2.2677252 -7.086146 -8.17926 -0.8720202 9.623986 -14.083856 -5.340476 -8.159894 -7.0937805 -7.4230785 0.11566533 -8.1668005 -2.9503617 -0.14684482 -1.5587202 -0.7232743 6.720745 1.0190221 1.3069818 4.5803604 -0.8263198 4.0935483 1.7506212 -3.5379527 -2.7462606 -14.253105 -10.084157 0.5502553 -6.01075 -1.9864277 3.6171174 5.033871 -6.8499737 -0.9850137 11.941911 7.6879163 7.2161903 1.392458 -6.0440016 6.0191975 8.046131 -9.365738 -1.9338198 -8.378214 -4.9575925 -2.182463 -8.779376 3.14866 -10.419435 -4.1317883 -5.183438 -2.5749881 6.730975 8.770216 -1.3215741 -3.1346407 -2.6097937 6.4071164 16.096903 -7.5969453 -3.6434026 -3.8699646 -9.981077 -7.9306536 -12.990328 -8.639691 -7.025067 4.3571734 2.440953 -9.311564 -2.3805325 -3.501412 6.681259 0.4686158 -0.113608345 -4.9772997 15.921899 -3.554029 2.0418603 -13.224733 2.5161457 -0.8882515 -1.4837008 7.024943	Lurasidone is an N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group. Lurasidone is used (generally as the hydrochloride salt) as an atypical antipsychotic for the treatment of schizophrenia. It has a role as an adrenergic antagonist, a dopaminergic antagonist, a serotonergic antagonist and a second generation antipsychotic. It is a 1,2-benzisothiazole, a N-arylpiperazine, a bridged compound and a dicarboximide. It derives from a maleimide. It is a conjugate base of a lurasidone(1+).
45266658	1.6738683 6.145921 0.9080151 -1.2467868 0.2803917 -10.400177 -0.08351384 4.245744 1.9027423 4.7234707 4.862758 -5.1224046 -2.2581642 1.3413454 1.930146 -5.2027106 1.6832653 -2.8478608 -13.048022 5.68119 -5.927929 -8.127886 -7.2926793 -2.8706942 -7.024916 2.6841483 0.66174877 3.5355859 -1.0547144 -6.091187 -0.9290006 -1.2035451 1.6840498 5.668993 10.090214 1.6998237 -0.7449832 5.2778664 1.6252633 1.4884505 -7.419916 0.74842924 -1.4647043 -1.1563419 -5.0156865 2.3351827 2.441653 0.22525491 -3.1745744 6.001628 7.3983936 -2.0477364 5.3477144 1.8921818 8.103341 -0.54522204 -1.9034824 0.5873891 -5.420582 -2.3576574 3.9168794 -3.3224087 2.4651573 3.7968884 -2.8774018 3.4403608 3.3214996 3.131785 1.0610595 -4.3142886 1.5249146 4.356033 -7.5450687 1.6407839 -1.4961834 -0.7574564 -7.8412123 4.1069145 -0.4178183 3.6581342 -4.8894277 -5.8411126 -3.4620965 2.0917213 1.1900581 -2.0455763 4.859342 1.5489075 4.1229286 -0.39180443 -1.7559108 0.52514654 0.37421942 0.89948523 -2.6285768 -0.73455864 6.5178814 -1.2574944 1.1255363 -1.1703012 6.371663 1.0853668 -6.7985415 -1.3908175 1.4852673 -1.3652453 1.7790504 -1.4072522 2.572066 2.7826176 -6.0508556 1.1876488 -0.45203343 0.064276546 7.62073 -2.493399 -0.26166573 -0.31280085 5.145199 4.4307513 6.616143 -0.6247974 -8.274782 -0.62790537 2.140775 -9.791185 9.253823 5.938506 -3.2040503 4.2703257 3.9153948 1.2899296 -5.561362 7.487515 9.183209 0.47709912 5.2146306 -2.157294 9.412929 5.2571144 0.21804124 -0.87458074 1.2555065 3.8662465 10.298834 -4.7787166 -2.6516674 10.6774025 -7.0921283 0.4689963 5.948154 1.9211715 -6.7658315 -0.81149226 -0.19655487 3.1287878 9.04883 5.701419 7.291392 -3.1606362 -8.063237 1.8589987 -4.6375628 -1.2365568 4.250491 -4.671605 12.244756 4.114922 -7.0529313 -1.0410545 2.376349 6.3076158 4.416719 -1.3937172 -0.8807174 -1.2993009 7.4617944 4.787096 1.5774112 -2.9510322 -3.1484914 0.7643495 -4.6360726 -1.5279665 0.8104406 -1.581284 1.1712236 -3.8248024 2.7338333 0.119837165 4.977125 6.0363913 1.1125684 2.0486815 -2.793364 3.1477616 3.0295389 -0.18167844 -0.6991518 0.3775919 -4.243736 -3.239865 4.3303347 7.497148 2.4531846 0.3166069 0.283342 2.3323655 3.161428 6.0619774 0.25732616 0.25815213 -2.1754215 -2.374373 -1.6530108 1.9081527 -0.44858778 2.1230536 5.211297 -0.67167556 -1.5561292 -2.266245 -1.8169682 3.9444456 -2.761899 -3.8302681 -4.194051 -1.9497266 -1.2086207 1.757569 -1.9274358 2.4438274 -0.94361943 1.3564554 0.15567465 0.12731794 6.228382 -2.4710734 -2.457779 -2.3078644 0.3219538 -0.9503329 -1.3924059 -1.209681 4.3091536 0.1276988 -0.3190453 -1.3491738 -0.6567619 0.07668494 3.5389707 0.8273347 0.045746207 4.0631766 2.7205546 5.327839 0.9943322 -8.059499 -1.9596756 -0.2074581 -1.7930574 -2.392806 0.58392626 -1.5821865 2.4403641 -1.8210938 3.1610665 2.5361042 4.941645 -0.18783695 -1.8603442 2.3406656 4.267585 -1.9531628 6.605912 4.9173336 2.082596 -3.8334305 2.8946028 2.7645864 1.597231 -4.113553 -2.581453 -0.34020823 5.6026187 -5.3325725 -1.3465505 -2.7202725 3.7752395 0.3541085 4.7184563 -2.7430208 5.7251472 -1.5237095 1.975491 -5.109104 -2.2455974 1.3155043 3.957342 3.967758	2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine is conjugate base of 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine.
91847324	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207424 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.3583045 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916313 0.7550254 5.993005 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275759 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476357 -0.7403699 -13.8894005 2.8463151 -12.124667 -0.4190532 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064312 10.499933 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699902 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.63363445 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-beta-D-Glcp is a glucotriose consisting of D-glucopyranose, alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by two (1->4) glycosidic bonds. The configuration of the anomeric centre at the non-reducing terminus is not specified. It is a partially-defined glycan and a glucotriose.
445457	-0.43169442 0.5861597 0.3654883 -1.2108325 0.119823515 -1.6973163 -0.2080297 1.0935317 -0.49247998 0.85060513 1.0608958 -1.329216 -0.12745413 -0.8027216 -0.3455678 -1.038756 -0.20265722 -0.13912664 -1.5042897 0.7596049 -1.4668766 -1.1900498 -1.2119807 -1.6567433 -0.0028218925 0.902403 0.39523512 0.7775955 -0.73515326 -1.2811173 -0.51437235 -1.4598523 0.18997972 1.5836111 0.9140312 1.3746779 -0.3993661 1.9890418 0.8649247 1.410183 -1.2891665 -1.0690511 -0.4622382 -0.16978188 -1.7111222 0.8199648 0.7022573 0.52969766 -0.55667746 1.6033396 1.5624217 0.10918329 1.2481668 1.4716885 0.59832454 -0.3850939 0.64025176 -0.1849182 -0.30246782 -0.49734107 0.59156144 -0.990224 0.9523721 1.0583155 -1.1552259 0.53460294 0.33952403 -0.052438453 0.5942642 -0.03485948 0.66412807 0.9784857 -0.8216151 -0.28698477 -0.5343556 -0.5814104 -1.171518 0.23556907 0.13115443 1.3235215 -0.8706356 -1.520649 -0.39390364 1.2452911 0.70458037 -1.0731899 0.20175883 1.4299738 0.48057368 0.59327036 -0.25757807 0.7259893 0.2030045 0.7213371 -0.873171 0.06032373 -0.04723367 -0.3503325 -0.37853888 -0.773374 0.36206454 0.17264229 -1.1979376 -0.99295413 -0.54411256 -0.18143174 -0.48912472 -0.46254912 0.18072224 0.7085195 -0.7606574 -0.7460287 -0.87449276 0.22869232 0.8441404 -0.30217725 0.6231086 0.3491484 0.40755853 0.6861852 1.2278425 0.06801535 -1.5589098 -0.8446009 0.034758978 -1.4951307 1.5230234 1.217802 -0.30970272 0.16505979 1.0751437 0.27446768 -0.8618252 0.48674995 0.8296602 0.4324726 0.50834566 0.27435756 3.5530045 0.32594553 -0.5840049 -0.3872133 0.5581318 1.6588677 1.8824188 -1.8687462 -0.30291554 1.7158469 -0.9682189 0.77169955 0.6961034 0.38200003 -2.068447 -0.481413 0.40737122 0.65235734 2.3697207 1.2688212 1.9003448 -0.06434667 -2.4472055 0.32850608 -0.6161761 -1.0076063 0.30597663 -1.7392412 2.1725845 0.9399768 -1.9491912 1.2596605 0.45181927 0.98573685 0.92326844 -0.20217344 0.37624812 -0.29805738 2.4135253 1.4075577 -0.7298546 -1.7254251 1.2378513 -0.40474075 -1.0852158 0.5195614 1.10614 0.18586071 -1.1379554 -0.06466469 0.97061664 1.2660764 2.1240132 2.2385514 -0.07900025 -0.23568323 -1.6273453 0.7878123 0.9027502 1.098844 1.2572296 0.13169727 -2.3245556 0.11154535 0.4711978 1.7098142 -0.95697325 -0.49026293 0.9459364 0.5721475 0.5914884 1.4036133 -0.07307668 0.33944353 -0.09191068 -1.2654369 0.9783379 -0.49044552 -1.7643772 -0.84746814 1.5762004 -0.11238809 -0.1827462 1.5421348 -1.0269873 1.674086 -1.6166329 -0.34088126 -0.8277584 1.0088258 -1.6190393 0.79067874 -0.20826691 0.4979749 -1.2448255 -0.22616254 0.49406108 0.17507824 1.6989777 0.07497136 -0.67885196 0.7056471 0.75765896 0.61643976 -0.57087505 0.11337611 0.5159943 -1.7267404 -0.67872715 0.5925582 -1.8805244 0.21186766 1.9061388 0.14098848 -0.7433293 0.49988556 0.42183775 -0.39989957 1.1633948 -2.0569713 0.49382326 -0.5356771 0.736893 -0.9892938 0.16265097 -0.5976552 0.07381806 0.32289177 0.98087937 -0.22392789 1.5053161 -0.23802562 -0.8940853 0.9919977 1.3217444 0.9077831 1.303201 -0.28724334 -0.4182754 -0.7155843 -1.1957152 -0.45992923 -0.71060586 -0.11933944 -0.11386122 -0.6928309 1.442909 -0.82142437 -0.1694747 0.29907048 1.3505913 -0.106589004 2.5242434 -0.9700036 1.2047386 -1.1373438 -0.26566067 -2.173878 -0.23928553 -0.6825902 1.9337754 0.914631	Glycinium is an alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine.
10473054	0.26020786 6.564705 -4.4877224 -1.8194901 -1.9034232 -6.449059 -6.300283 0.25305778 -0.059832454 1.2957383 7.466976 -7.5642457 0.40126026 13.151812 3.2862427 -1.2470459 6.973052 3.2573946 -11.064224 5.534417 -2.3212802 -5.521911 0.17825854 -4.9414825 0.36323357 -1.0320963 -1.0946965 11.098014 -1.9589287 -3.796149 0.7567245 -0.7061067 3.114657 5.516957 2.6539385 3.8336182 -0.052535385 2.784725 -0.35602662 -3.5412853 -0.28428587 1.639122 0.9680292 -8.056525 1.5273268 -5.2476974 7.662015 -5.369565 1.8639197 4.376713 6.554255 -0.9565859 3.538636 5.319073 -2.6404672 2.82467 -4.1011558 -5.2780957 -3.4839325 -1.7186933 -3.2104743 -0.29947338 -4.6389503 3.9168575 -1.2486281 -1.9081465 1.6424288 5.106862 -2.8120065 5.7223268 2.6958635 -0.015718818 -0.29817444 -1.3349094 0.523457 -5.0577555 -7.5906186 12.104243 10.429239 11.020269 -0.54496074 -4.6252966 0.002708137 2.9893594 0.10669999 -2.1180224 -1.0231189 -6.9629574 11.244515 -6.1424537 -0.9813841 -3.5715053 -1.7487364 0.29634422 0.08488854 4.8268003 0.49698666 1.1772469 -3.3855824 0.18524995 -1.3141458 -9.663872 -9.288728 -1.9473319 6.824061 1.9736419 -1.1404523 -5.1849623 -0.513079 1.6137977 -4.112141 -4.7130036 -2.899428 -1.8880314 8.472863 -3.4081583 2.1878893 -0.83294266 3.99809 6.4847975 5.9794073 0.44208974 -5.8598046 -1.7830237 10.548394 -8.27297 8.750168 4.218852 -3.5403185 4.7674565 5.926434 0.98154646 -10.250093 0.8153945 12.894506 5.949376 1.4923806 -0.14794129 3.0512602 11.673694 -4.9340963 -2.2914398 -4.0799284 4.326836 7.139735 -4.5011477 -5.118689 1.3022548 -6.867681 2.6871457 8.138663 -4.187202 -16.57365 3.6622987 -2.4817917 -0.24725863 7.1746135 0.124550775 -1.505203 -8.127259 -4.547462 2.203618 -4.9556084 -2.8853645 6.005152 -5.5333514 10.658149 5.9306107 -3.6861112 -5.2077894 -1.4408333 1.5505003 5.0507483 -2.5605075 0.2631932 -2.2263784 3.2023866 2.3234222 -3.0871928 4.9171877 4.896585 -0.30206457 -7.342065 -4.006039 3.003425 -3.5712113 -6.948234 5.6672454 0.26216513 1.172566 1.1834207 1.6889957 2.083039 -0.8285893 -7.0693097 -0.92809063 5.1396694 -2.5942822 -0.24086218 0.6720064 3.22132 -9.739591 2.9834359 4.4396906 1.9987029 3.5864668 -1.2570739 -3.5502255 4.4585752 1.4876065 0.1352655 8.486707 1.711175 -0.118955396 4.5153546 1.3034133 0.3789077 2.6258013 -1.4815031 -2.210229 3.588931 -8.416302 -3.8748083 -0.15679935 -7.1999273 -3.8761985 5.6556773 -4.723022 1.4843427 -5.816092 5.5664062 8.482741 4.403406 -3.5903165 -2.5942926 0.8651221 -1.3450718 0.17254055 1.3471564 -4.400112 -1.8303977 -8.774057 -7.2072067 -0.2909978 0.049536716 -4.0268106 5.0151224 0.23311299 -1.6418493 -1.9353004 2.9016857 6.6964293 4.3035016 -0.37245244 -2.2306936 -1.3732219 4.9266295 -6.009131 1.1566324 -5.941597 -0.77405643 -6.656369 -7.7202563 3.071624 -6.6279454 0.065733045 1.3416595 0.048775837 2.1235409 4.138566 3.2623467 -3.1198075 0.9216204 11.006553 9.690094 -2.3218303 4.257245 3.284603 1.7547781 -4.1259236 -14.036158 -8.490462 -7.3537183 7.7707067 7.3947306 -6.8651214 2.4710393 -0.76496655 9.990124 1.7168229 -0.86686337 0.9977269 10.202906 -2.4641013 2.1508572 -6.9568834 4.2163997 -2.2929778 1.8951082 9.608511	Brasiliquinone C is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a carbopolycyclic compound, a member of phenols, an aromatic ether and a member of p-quinones.
62921	-1.7147963 5.358934 -5.633797 -2.770873 -1.256057 -7.886319 -5.2933025 0.98640925 -3.7803056 3.1073766 3.3252265 -6.1865153 0.43682808 4.1481786 -0.5043794 -3.0630257 1.5845193 -0.4848007 -6.71117 6.5263877 -3.529284 -4.5696454 -3.8542364 -4.7853966 -1.070501 -0.17690566 1.2530631 3.5636714 -2.1059968 -7.440789 -0.53894943 -2.2731051 2.1437678 6.5018296 2.5916154 4.835408 0.19354823 0.22270435 -1.8524088 4.3623123 -4.6661797 4.2094226 4.3920045 0.85622215 -5.5466404 -1.1645658 6.547117 -3.1292741 -3.270571 0.19722152 8.194261 0.973588 2.3315349 2.051526 -0.037042826 -0.3794545 0.41641644 -1.8146857 -2.4235713 -1.8003473 1.501606 -3.643598 0.9251747 4.908169 -5.563164 4.7570567 1.3397026 3.580576 -4.3678274 2.2064362 1.2075465 5.3699327 -6.8121896 -3.985475 -2.9898345 -3.6088803 -6.7486815 3.2240381 5.744212 8.254111 -1.3946362 -5.4364004 0.4002657 4.9413457 -0.4955589 -1.417716 3.901873 1.6949197 10.025947 -2.6342366 -5.3937807 -4.040222 -1.5555339 6.687091 -4.7870855 4.804493 2.0869834 -0.7080419 -6.5429373 0.8252585 2.798651 -6.3895297 -7.306004 -2.5341778 4.678074 -2.7648747 -1.524576 -2.8519924 -2.4430485 3.6892233 -1.5834367 -3.532094 -6.996812 -3.4638681 6.069566 -3.816607 5.174601 1.9798956 1.0867316 5.4182835 0.67949253 -3.676381 -5.7065415 -0.8962843 6.631334 -6.6791086 9.735115 5.22507 0.6420852 2.9196014 6.456604 3.8543637 -9.768659 5.586423 9.3497 -0.4871959 0.03095153 -2.5751228 5.867378 4.7011356 -1.8021613 -0.7800596 -0.12036358 2.754531 12.651945 -6.0295773 -3.1872857 7.5500813 -5.6145563 -0.087766804 6.772168 -4.701098 -9.380173 2.0568998 0.5140918 -2.5181782 6.888618 2.0892394 2.3429568 -8.405477 -4.4586883 -0.78875625 -9.696985 -1.4988649 1.4334791 -6.516134 15.2348175 4.608471 -3.5642498 -4.2105126 -2.3021035 -1.2102462 10.121416 1.5473863 1.5220456 -4.2783823 8.001718 7.028471 -5.448298 -0.1968537 5.247483 -0.12816238 -5.463274 -3.2266915 2.5079367 -1.4256529 -4.7577467 3.2973077 0.5909584 -0.3166564 10.759465 -0.007260043 3.4143453 -3.2486384 -5.1445765 -0.55244386 3.7020073 0.5935494 -0.052560978 -1.0028827 -1.6606917 -9.841335 1.538959 5.4465966 0.8416326 0.8953751 4.8623323 -3.945663 6.17693 3.4513612 5.002412 2.9935305 2.4597275 4.828642 3.9492052 3.744985 -5.1466236 1.626428 0.6438967 -2.3848522 3.7992113 -4.978158 -5.2710342 -1.167525 -10.582064 -2.2466853 3.0697231 -1.6993353 -4.669313 -0.0124576315 3.1031315 7.6405125 -0.60001874 -2.2086067 -0.11954796 1.2605298 -1.6174604 -0.9386364 0.6095427 -1.7322497 0.80561996 -5.1554036 -4.0811315 -0.67806506 -0.12311174 -4.38162 2.8654907 0.26664865 -4.832727 0.34558988 6.024385 7.7609816 -0.91950583 -0.045019016 -4.2742276 3.8086739 5.479282 -3.7580023 2.5062904 -4.464965 -2.1038177 -4.627699 -5.9816985 0.06469717 -3.9167304 -2.2402446 1.3720424 4.79446 3.777804 2.6355333 0.26164186 -0.1036104 2.4272645 7.5235095 7.430312 -4.4006796 1.0534334 1.8466465 -3.5709083 -2.3536055 -6.312024 -4.486766 -2.9612303 5.310617 4.5176773 -3.3704102 2.4283996 3.043041 2.1923869 -1.0894439 5.499926 -3.3130794 6.8639917 -2.3424275 0.559634 -10.554789 0.9613222 2.9841204 2.5747848 4.3335247	Cephalexin monohydrate is a hydrate of cephalexin consisting of equimolar amounts of hydrate and cephalexin. It has a role as an antibacterial drug. It contains a cephalexin.
11679714	-6.8935432 17.072027 -11.315033 -3.6673336 0.85692227 -21.375849 -14.283026 7.112557 -7.171584 9.104142 6.8938 -22.635155 -4.358413 14.740284 -0.67515665 0.91596067 8.168149 6.0513353 -32.497684 13.136834 -20.287859 -16.371983 -10.772357 -24.600075 -6.0982447 7.3864985 1.6800364 22.709429 -11.462639 -13.736883 0.6930411 -9.197533 8.074469 18.876123 15.93723 10.185281 -6.284057 8.228199 -9.329546 3.15029 -7.150211 3.354353 1.1641974 -4.0200086 -14.606004 -10.37083 11.055528 5.185737 0.2072982 19.607641 16.721188 -1.5705123 12.992264 7.403204 0.91561246 -5.8030396 -2.6747694 -2.7159328 -9.863794 -5.596049 -1.4689547 -4.7704897 2.455142 17.117222 -5.0528502 0.42062065 8.770704 9.609087 -2.3339555 2.1558697 -1.5486176 11.723851 -13.500133 0.45995897 -0.077053875 -9.68887 -18.121687 25.412233 17.577848 18.011036 -6.2373576 -15.682903 3.7943377 16.23596 2.3658335 -8.344623 14.294834 -1.9055406 34.975445 -16.571524 -1.6089296 -10.547142 -1.406132 5.8189526 -8.784306 10.608845 1.7141632 -1.7110772 -9.451054 1.5399975 1.4783459 -7.791231 -26.052156 -6.37574 23.935883 3.1838865 -1.854027 -7.497118 -3.874586 24.613981 -16.314068 -11.386083 -14.685211 -6.258318 27.835012 -16.648863 7.6572742 7.309401 14.928484 21.368944 7.6088185 -1.0029798 -27.011349 -4.847749 24.092915 -27.228106 32.187843 21.016928 -4.463004 17.90329 22.893303 -3.9126575 -25.334312 18.556343 33.306526 3.7156494 7.3943205 -2.6243086 19.674263 18.49218 -7.1099963 -6.3992734 1.38804 19.376848 33.00229 -14.397523 -10.676322 23.211382 -22.540075 1.8102539 18.609362 -4.2948823 -36.500435 4.911917 -5.6608467 -3.917221 30.281902 10.592418 17.278364 -21.415857 -19.283047 0.6000598 -29.220732 -10.010041 13.557291 -13.368314 39.001274 18.815304 -16.700415 -12.026591 -3.11491 11.908211 19.674074 -7.4219575 -0.50823617 -11.89022 18.458515 20.794266 -17.845509 -0.9852258 5.768315 0.006694615 -18.004173 -6.7769113 17.173597 -6.3335805 -4.286975 6.490167 8.934734 4.5633984 22.974176 10.3653 3.618208 -4.3065195 -12.713577 7.665419 8.161272 6.3088975 1.300728 1.97872 0.3600173 -23.459787 9.7494 16.637186 7.652922 5.064747 2.6611369 -9.579115 8.030941 8.292902 7.0895796 9.559387 8.000656 -1.0163863 12.145248 12.324635 -5.039882 0.16273725 -5.785353 -10.143303 9.484974 -24.843922 -15.175535 -2.1898246 -31.696207 -9.2986765 2.8516932 -8.516641 -6.70313 0.19941965 -1.2981861 14.727916 4.0660553 -4.2828 -2.8512223 0.6117444 10.023903 2.5941887 -0.12226595 -5.9417987 -0.5398848 -17.940594 -7.2263527 -0.21561056 3.0927172 -8.840654 8.410081 -2.2154546 -9.482215 4.470116 22.68766 14.321688 0.3800922 8.622072 -11.900868 6.546634 17.3282 -24.42491 -4.6965165 -10.142489 -7.536443 -13.395008 -20.921564 2.2557669 -14.972689 -3.3425984 1.7772987 1.8569968 14.75879 8.873499 2.798084 -9.5203285 -4.771167 14.82235 28.706018 -3.5804625 3.3110528 -0.57597625 -1.1940008 -8.281353 -25.830942 -17.871105 -10.734417 14.28193 19.634401 -14.865284 -3.2230036 1.7642858 24.5075 2.9907405 5.3658013 -8.739354 32.78671 -9.127669 3.8516235 -24.84596 10.065246 -4.5245676 1.7020085 14.968521	Aminocandin is a member of the family of echinocandins that shows broad-spectrum in vitro activity against Aspergillus and Candida spp. It has a role as an antiinfective agent. It is an echinocandin, a homodetic cyclic peptide and an aromatic ether.
126843499	-0.10878579 5.7602577 -0.41178876 1.0406578 -0.11408392 -7.6695843 1.294666 2.6421232 4.509347 2.4942605 1.4562699 -3.2451067 -1.8589091 4.207366 0.8529756 -0.9922273 2.8533707 -0.7502136 -10.207852 5.055604 -3.096721 -6.6064706 -5.202819 -1.5964941 -5.0055666 1.1016616 0.6347316 3.9880078 -0.25249073 -2.4149246 0.3849148 -0.56318766 2.4684522 3.747983 6.4394555 1.3339572 0.056457736 3.2913513 -0.47385105 -0.8355922 -4.2809 3.0101998 -1.0058235 -1.5776485 -3.3536415 -0.59633017 2.0009758 0.46462008 -0.53043497 4.386894 4.593065 -0.86675215 3.793258 2.0240953 5.143436 -0.62034357 -2.125406 0.99978 -2.5583055 -1.8968459 2.022798 -3.143114 1.1314205 4.5207267 -1.8232566 0.5159826 2.0595806 2.5871594 1.8058474 -1.3413328 -0.14210168 2.0110064 -4.512114 2.4924023 1.7554669 -0.9865378 -5.6536374 5.58408 0.18722132 1.5532593 -0.977532 -2.9181147 -0.39621553 -0.048702598 -0.28899 -0.8896719 4.8134956 0.5344417 4.587987 -2.4985561 -0.9807414 -0.4271779 1.0582161 0.40446943 -2.069367 -0.31860107 5.6898217 0.52748185 1.3879155 -1.5516667 3.618598 0.76665163 -6.4056454 -0.83101904 1.9630457 -0.17557743 1.0533657 0.16672593 1.8413839 2.6988795 -3.7280724 0.005266309 0.07449907 -0.99993396 5.759 -2.400306 -1.4504086 -0.42624617 3.8413386 2.9426787 4.1276336 0.21272516 -8.111451 -1.3516647 2.5374446 -6.0718017 7.022152 3.9932227 -3.1272876 4.658265 2.0622604 2.4515662 -4.9480505 5.013416 9.935001 1.3842396 5.2634873 -0.18217716 5.830246 5.5589623 -0.64933044 0.12380391 -0.31776094 2.5136955 8.323059 -3.6394255 -2.4073944 6.864915 -5.426382 0.88972074 5.4991846 0.55298805 -7.899046 0.9142846 -0.84091365 2.448466 8.006023 4.0678144 6.1784534 -2.940927 -5.3893023 0.97904587 -5.4819827 -0.5876304 1.9681932 -2.2780852 11.214868 2.4755702 -5.0967226 -2.2038083 3.1125708 4.817487 5.1113815 -1.5944347 -1.9697078 -1.0465301 5.6843843 3.6214056 1.6256343 1.9501618 -3.1340666 -0.024185508 -4.2454085 -0.8164832 1.9511997 -0.87785923 2.7755296 -2.236677 1.2754165 -1.6746659 2.1090136 3.1559763 2.2217371 0.93721247 -0.3271724 3.5664356 2.2131424 -0.56429017 -1.9588281 0.5481338 -2.9094677 -2.9254801 3.4000623 5.2001967 2.3661146 1.6419101 -0.5415376 -0.6367677 1.8439322 4.2065434 2.3341 -0.23014855 -1.6140447 -1.5214664 -1.644437 2.5541022 -1.2433593 1.7934436 3.8365965 -1.8698115 -2.1709766 -3.205054 -1.4008913 3.8901005 -1.495765 -4.6445312 -3.1548183 0.6277609 0.6259296 -0.7223582 1.0535296 2.0011156 1.0648847 1.7475227 -2.2785203 -0.9400034 4.2919593 -1.1625856 -3.0417554 -2.388507 -1.9134309 -1.9616921 -2.0907288 -0.44188875 4.404513 -0.38811636 -0.8132929 -2.1786392 -0.19548431 -1.899744 2.772982 1.9613277 -1.7508658 2.23248 0.77557075 3.3858545 0.3440288 -6.151702 -2.4458141 1.3403177 -2.7282357 -2.2230635 -0.0048324764 -0.10851065 0.64862704 -1.7909858 3.2160137 -0.24443394 1.5109338 -0.51129115 1.21122 0.853192 1.7063091 -2.2808373 5.7065516 5.273818 -0.41660511 -4.152126 1.5901766 1.7872272 -0.15381852 -2.742765 -1.8735163 1.4124224 3.2826853 -5.108032 -1.2424152 -1.8138766 4.2771697 0.4900955 0.7773787 -4.263235 5.6355343 -0.9926878 1.0003035 -4.883595 -0.8873726 -0.6367036 2.41652 3.7137685	D-xylono-1,4-lactone-5-phosphate is a aldonolactone phosphate that is D-xylono-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a D-xylono-1,4-lactone. It is a conjugate acid of a D-xylono-1,4-lactone-5-phosphate(2-).
131708301	-5.508335 13.091203 4.511865 -24.23436 1.2981544 -26.932455 -7.7475533 8.467657 -12.5471 1.3835089 15.497616 -19.134651 4.378133 0.72011364 1.3386523 -8.479283 -1.41679 -0.40707314 -23.69624 13.173156 -22.259974 -14.282849 -6.553288 -19.59167 -6.249685 3.920298 10.623734 12.136607 -11.177608 -15.531363 2.508799 -12.592328 1.7976592 13.262181 5.1197166 13.079009 0.77724814 9.786586 1.729618 19.548319 -6.888738 -1.4138585 -3.5534947 -5.7811737 -20.638693 -5.767956 8.452898 5.2856913 -7.2081904 20.866844 17.665863 8.97024 2.8273368 12.412502 9.943699 -2.5337317 9.075207 2.075476 -5.8243527 -5.6876397 -5.7302103 -8.89524 16.276386 8.139358 -13.82731 10.02714 11.820318 5.4352975 -1.7373255 4.8033214 -1.1562395 15.762252 -15.043085 -0.5135904 -10.745003 -0.055298567 -15.3438835 1.5569896 6.841503 19.756151 -15.865828 -10.888442 -5.1068482 12.530485 11.584888 -7.351649 6.404521 9.72772 20.271515 -0.78516656 -2.874293 -7.038455 -6.606512 9.671692 -0.44393104 5.4856467 1.8517481 3.172351 -19.616514 4.324814 4.2079124 1.9678919 -14.887175 -13.953728 7.982922 -10.258869 -6.905822 -1.7567132 -0.66566193 14.997495 -17.008596 -19.030188 -15.468728 2.144127 11.564364 -9.039853 8.030936 13.909311 7.9806724 16.052488 7.832208 -2.40822 -17.153214 -2.3926737 20.80359 -20.919239 25.512718 29.842356 0.5575958 7.2719893 26.696596 5.8089867 -21.050825 17.074213 21.893978 -0.97189385 -9.054528 -9.944288 29.981949 3.5574265 -4.21309 -8.542104 6.05431 18.233576 28.907522 -30.368841 -1.5417092 10.699505 -21.667362 0.99737334 13.906914 -3.4166903 -21.647108 6.897442 -5.188871 -1.4320467 19.228577 7.6518607 16.663837 -16.315447 -20.067915 0.47329003 -11.457785 -18.238188 12.0355215 -19.078814 34.659008 8.257968 -11.689414 -1.7331022 -8.091598 12.7800255 11.654646 0.27547425 -0.79154176 -11.881367 29.903181 22.78822 -28.274738 -27.804487 19.151785 -5.840925 -15.583714 9.446579 19.28682 4.394577 -9.650773 7.0245667 6.4821887 13.696518 26.585861 12.90272 4.6495514 -13.010377 -9.455997 0.6218771 10.105541 5.7980065 1.9117646 -7.656401 -4.8430443 -20.09345 7.8417125 12.8786745 -2.6099164 -3.3789835 11.968879 8.210248 16.94465 14.5673685 5.807339 6.8686666 5.5983353 1.2297103 8.534542 13.8866205 -20.86039 4.301997 6.6986256 -2.3826523 4.381341 -4.285665 -15.573879 4.655661 -25.046057 1.7867869 1.7780917 3.1331544 -13.863157 6.1783175 1.0431032 12.591071 -15.293964 -9.595366 5.777756 7.038389 7.0864706 2.0739994 -2.5948095 4.131091 9.976223 -1.8032024 -3.3178763 -4.5274687 10.384737 -11.320751 0.07583849 -2.8608031 -13.772166 9.1861925 17.678263 14.80327 0.27510488 8.744975 -12.3476925 -1.3183398 19.623795 -10.938444 6.033887 -6.090121 2.1882083 -15.348103 -8.44022 5.412743 -3.6497545 0.38220024 6.3578477 11.729314 16.731232 -5.332099 -0.46300465 0.6673574 2.513412 16.126314 28.034575 -9.760045 1.8979788 6.803778 -6.7101645 -1.0435567 -14.322752 -4.5482173 -6.1335087 16.862284 21.61459 -4.026273 5.360756 4.2122064 12.499781 -6.3474226 25.85116 -2.6729667 17.390743 -12.74589 -4.5304995 -17.539406 1.7963011 -2.232221 10.902168 7.879353	Gly-Tyr-Ser-Ile-Thr-Ser-His-Tyr is an oligopeptide composed of glycine, L-tyrosine, L-serine, L-isoleucine, L-threonine, L-serine, L-histidine and L-tyrosine joined in sequence by peptide linkages.
44224035	0.48529205 5.200801 -0.16269691 -6.888191 0.68285227 -8.1140995 -2.484194 6.0051136 -2.0486052 2.6944373 7.0996666 -7.335679 0.6716158 1.1526572 2.817045 -3.085068 1.603795 0.872872 -9.119098 4.9299526 -6.427579 -8.064613 -2.2019722 -8.99859 -0.92932266 2.8790066 1.899028 5.952249 -3.348149 -5.1531234 -1.7151349 -4.164925 2.6871789 4.970508 0.9238746 6.698084 -0.40397078 7.8243423 0.65893894 5.8809457 -4.6058636 -3.4846203 -1.8344002 -2.8783684 -1.9644606 1.6603509 4.934716 -2.25071 -3.1081061 5.2283764 7.531037 1.4879417 3.8409257 7.257847 2.7569432 -1.4291017 0.372857 -1.2378854 -2.6842327 -1.3266573 1.0677094 -4.1939387 1.4001706 2.164913 0.049593285 1.9136302 3.5505774 1.4569325 -0.18153393 2.5314677 3.0218036 -2.193708 -3.287106 1.9316659 -4.202798 -4.454758 -2.8703706 2.9377494 7.58614 3.2507443 -3.6989546 -6.488463 -2.7036512 1.7200055 3.5609953 -3.1509876 -0.9994509 2.3402123 6.5086436 0.12834276 -1.1467183 1.0806434 -0.023598172 2.870152 -0.21479136 1.281319 3.929256 -2.5842974 -2.8125417 2.6042802 2.4803824 -0.6402327 -5.9358606 -2.6336462 -2.9627507 0.03688921 -0.6781706 -2.2989933 3.2352574 2.65219 -5.7294087 0.11872287 -3.787987 1.0944072 2.655165 -2.5754156 -0.86639667 1.2993035 1.1190417 7.6064787 6.1958876 -0.9358937 -5.737643 -4.289011 5.2982106 -5.5551686 5.9249206 6.034859 -2.4777975 2.892431 4.7954574 -3.1706874 -7.632676 4.2335854 5.762929 2.8596895 0.30539295 -5.127522 10.347018 3.2826762 -1.5276823 -1.748204 -1.3554244 5.414832 9.365245 -9.806777 -2.1095963 7.214116 -5.3591127 1.1258793 5.0723596 -2.3447495 -7.943763 0.68322146 -1.5944545 1.6350062 8.270742 3.578387 2.818604 -2.1464503 -6.763978 0.5431066 -4.352915 -3.4251175 6.0685897 -5.2039757 9.23088 5.970902 -6.0096693 -2.3576872 1.6161819 2.7954178 4.954811 -2.856804 2.0209332 -1.1785074 10.379407 4.748974 -7.4406056 -2.7967308 4.688326 -1.5752568 -6.4239316 0.24028532 3.792851 2.1148236 -5.335402 4.562156 1.4519274 3.3640301 5.7218194 4.91287 -0.9997553 -1.0250233 -8.273098 -0.8966289 3.3756056 1.2282559 0.7527912 -1.8390945 -5.761674 -6.9862456 3.8747325 5.1806064 -2.470448 -3.700457 2.1445363 0.5368339 3.1306405 4.3305206 -2.492791 5.2440996 1.6567638 -0.519714 4.5256057 -2.114267 -5.484011 0.35506982 2.0990996 -0.93800354 1.3718388 1.6486465 -6.973245 2.2361116 -7.349874 -0.5476553 6.171084 -1.1044428 -0.27329555 -2.1289885 0.7904942 6.353569 -2.5574214 -2.6966753 0.62689495 1.7811936 0.47729886 1.3697042 0.19645067 0.9298336 2.7936456 -3.260538 -3.3886542 0.050694004 3.5884209 -1.8682932 5.298486 -0.09914736 -5.0366054 4.0689354 4.3796296 5.536225 3.9509108 0.055047035 -6.7368894 -3.2717907 6.1981115 -6.5004435 2.0028555 -6.455378 1.6157757 -6.913165 0.46161306 0.2801804 -2.3540928 0.22318716 2.38941 1.3671327 5.446073 0.23044147 1.0283456 0.25621068 5.310418 8.784741 8.012631 -1.43696 1.397509 0.23884289 1.4532185 -1.0440192 -8.268464 -2.4290812 -4.117798 1.5558339 7.5572257 -2.3644447 2.5911899 0.39270082 4.5886526 -0.28671655 8.836789 -0.08726771 4.833831 -2.9549074 3.266391 -5.501969 2.989682 -0.31348604 6.488312 4.2720513	6-(4-hydroxy-5-iodo-3-nitrobenzamido)hexanoic acid is a carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy--5-iodo-3-nitrophenyl) substituent. It is a monocarboxylic acid, an organoiodine compound, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid.
25217850	-0.6362972 5.9600096 -3.837925 -8.867322 1.3013544 -12.489721 -3.7422366 5.568471 -6.9255505 4.626012 4.086384 -13.297161 0.19477843 -6.8087554 -3.909568 -7.08 0.26404935 -2.578173 -12.758102 4.8773913 -7.2562213 -5.678714 -3.6897492 -9.024175 -2.7286084 3.4160135 3.839209 5.0545173 -6.8394823 -10.275097 -1.0555761 -3.050633 1.144792 9.357591 3.7516851 3.7066302 -5.8015733 6.4780946 2.643993 11.933511 -5.6928096 0.74155235 -3.6479313 -0.3875599 -14.444264 -0.7355208 -2.5651407 2.9768279 -5.616928 7.409232 5.0043693 3.3675203 0.597156 5.7142773 5.8532834 -0.5851695 2.5462048 -0.09071905 -1.5508097 -4.7175865 1.5109273 -6.1634808 8.523756 5.35899 -7.3316097 6.5818863 7.011327 4.769839 -0.77748096 2.6915333 4.5361905 6.7269187 -11.189796 0.7231161 -5.39193 -2.0327177 -4.6265936 -1.0509135 1.9574853 10.48694 -10.447048 -7.931906 -7.683082 9.365922 6.534296 -5.013303 -0.21859702 7.015644 6.7526894 0.61758775 -2.1811447 2.7911267 -2.9252837 6.2376933 -2.285179 0.25544894 0.41528982 -4.755409 -3.7683036 3.5528305 4.8688726 3.5807996 -6.384275 -5.360668 -0.01995045 -3.9593208 -0.87996507 0.4061584 -1.3680373 6.974745 -7.2028975 -1.6323247 -8.119796 2.5257893 3.36335 -3.810051 5.1800876 5.0435653 2.5897472 7.712616 3.5042 -1.5151906 -6.6458073 -1.228136 2.1211615 -7.1551266 11.688738 13.408137 -0.14895451 2.4682257 13.35314 -0.26688284 -5.257397 8.823086 6.215455 -4.8778806 -3.5763996 0.4839444 16.674973 -0.8552223 -1.8319123 -4.395996 3.3603015 7.1171627 12.553022 -11.850502 -4.5408516 9.170247 -9.651668 0.5932679 4.2324953 -0.25093746 -4.127374 1.8818803 -0.7009784 1.5986338 10.567606 7.1547647 10.196983 -3.249293 -12.833228 -0.26636684 -3.0347478 -7.495724 4.1497655 -8.726437 15.010956 5.1581697 -5.326233 0.017182529 -3.8137345 6.2538567 3.8083057 1.7841482 0.4497034 -4.3664036 15.191637 10.255895 -11.955435 -16.262716 7.1878495 -3.9744136 -7.763239 1.5123351 8.370077 5.4472566 -4.3874736 -1.1615624 7.556159 7.825895 13.159634 10.099595 3.0189826 -4.5313706 -7.3119082 3.7697864 5.374755 4.6855826 4.0157204 -2.8330605 -9.596809 -6.51548 1.7306178 6.4342217 -0.8404114 -4.2467937 6.400922 5.176055 6.9372964 6.09948 0.7300446 3.0514376 1.9637226 -4.079084 5.283448 3.0304928 -8.55363 -1.593072 7.303736 0.8580885 -0.26856312 3.2482135 -6.268773 5.7215843 -14.2928295 2.9654622 -5.2544813 0.016036585 -10.672043 7.0937343 -1.0996842 2.144173 -11.064231 -3.6362596 2.3461466 6.289779 8.568596 -1.6697546 -0.6310467 -0.8761874 4.915492 1.5116549 -1.4457114 -0.2122586 1.3299936 -6.414775 0.98053664 -1.0423805 -3.2670016 4.4427924 10.714141 1.574884 -4.2870507 7.031308 -2.432382 4.7424736 9.54702 -7.4016905 2.0616415 -2.556255 2.787701 -9.558196 -1.037745 -1.7406487 4.15278 1.5268393 4.3129516 6.1807795 7.7352877 -4.5862164 -7.3405333 1.4997419 6.129759 5.5457273 5.6299157 0.14242108 -2.3792515 0.008388534 -2.1656559 -1.7222252 -6.385274 -2.4915652 1.0945854 -0.91146004 8.08773 -2.0091736 2.4004078 0.73888254 3.1948967 -3.8535287 12.4359 -4.1586375 5.2471237 -3.254012 -1.0003521 -9.20803 3.8534074 1.6612949 7.0275135 6.4023857	Asp-Gln-Arg is a tripeptide composed of L-aspartic acid, L-glutamine and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamine and a L-arginine.
12574	0.32110932 3.7874913 0.24390958 -3.0381527 0.5871031 -5.274251 -3.5161521 2.738736 -1.8389509 1.6289254 4.573859 -3.4685147 0.31061974 2.3908467 1.6540912 -1.5754318 -0.72918296 0.14285973 -3.8206477 3.2856362 -3.9638913 -3.179562 -1.1451464 -3.2457864 -0.7224041 -0.30743766 -0.59716696 2.0041974 -0.7925246 -1.8548976 -1.2512504 -1.39224 1.4200044 0.23693754 -0.5400491 2.8857186 0.9348901 2.210195 0.4251056 1.1954372 -2.3811386 -1.0331714 0.09756677 -0.6775589 0.67981124 0.9435004 4.7106414 -2.525127 -2.5138557 0.5934952 5.0252733 -0.15329319 1.5102772 2.9246383 -0.5573389 -0.6101364 0.18090717 -1.5110753 -3.8114288 0.58677053 1.0575703 0.029209517 -0.12357114 -0.96973604 0.21172188 2.6927953 1.3360401 0.73484474 -1.0352894 1.5789577 0.8692754 -1.3371404 -0.37922192 0.57669437 -2.2514348 -2.7669554 -0.80436736 1.981959 5.275201 1.0750417 -0.13080895 -3.138288 -1.0069805 -0.76933473 1.1325853 -2.4752164 0.26353735 0.20139636 2.862474 1.5342189 -0.69252795 -2.1855755 -0.7547061 1.1249752 -0.4072035 1.4434235 1.8234694 -1.3447723 -3.2708416 0.8513223 -0.5273359 -0.551869 -2.1608753 -1.4851153 -0.96469945 -0.54845476 0.22119425 -2.4956026 2.4703593 -0.015851956 -3.3737676 -1.5724076 -1.2295871 0.3494739 1.6638114 -1.8924729 -0.723383 0.1945351 0.44427142 2.9155712 2.0710201 -1.1080823 -3.1627405 -3.176093 4.2270746 -1.7588708 2.1043398 2.8251452 -0.71010494 -0.36922812 0.82690793 -1.8125006 -4.135122 1.7263685 1.8165286 2.8145406 -0.00835079 -5.4059834 2.2654543 1.3715385 0.86626065 -0.2892751 -0.73220766 2.262466 5.9786367 -3.2125275 0.24375156 3.493469 -1.560507 0.32786343 3.6228626 -2.8358622 -4.4343615 -0.8131623 0.1405104 0.24778965 2.6779883 -0.16425014 -1.4036059 -1.3400142 -1.0130628 -0.042930998 -3.0919144 -0.3345974 2.6816068 -2.2113326 5.0130906 2.3794866 -2.6606245 -3.128258 1.3520474 0.07953026 3.9477534 -3.1413536 3.3064322 -1.4404459 5.1789627 0.73739475 -3.4435408 1.1303173 2.9631975 0.10797277 -3.2391849 -1.1339556 0.6431658 0.8383533 -3.9750092 2.9893532 -0.57035935 -0.5015652 3.3331707 0.34014368 -0.99639946 -1.5893502 -5.7007947 -1.6025492 1.4640568 -0.7340087 -1.0943437 -0.603267 -1.6872834 -5.609727 1.9438889 1.6749821 -0.30512255 -0.49190703 0.69558036 -0.92110395 2.5092432 2.9448178 -1.559873 4.3381624 0.2397798 3.428851 2.2800348 -1.3878427 -1.5265448 1.008786 -0.99857104 -1.0113635 1.8423725 -2.5788214 -3.5611045 -1.5845761 -2.0691347 -0.6064103 6.8757195 -2.90906 1.6406033 -3.1776109 0.22046146 5.4672 1.6334095 -0.43243647 0.2764688 0.024973206 -3.5289261 1.3897053 1.3753011 0.457803 1.5149049 -3.187222 -2.7601976 0.27559012 1.3954635 -1.0348215 3.523015 0.28451252 -3.7025588 2.2355387 -0.46196812 5.060283 4.647624 -1.6021578 -4.6808767 -1.9969022 2.6544483 -3.579824 2.0540664 -4.276557 -0.022281121 -1.8804663 0.07996492 1.713761 -2.8459294 -1.0607764 -0.2810859 1.7934642 1.8115772 2.5368311 2.339516 0.34600103 2.624416 4.8323545 6.396781 -2.7322583 3.394258 1.7074183 1.2756317 -0.10360402 -4.4505734 -3.1189306 -3.6002977 2.5807247 2.9722178 -1.3901871 2.1307027 -0.13174325 1.4055169 -0.1223092 3.589332 1.278612 2.4310842 -2.6552074 3.3111196 -0.8691008 0.23206572 0.04889331 2.106219 1.9431856	1-iodo-3-nitrobenzene is a C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3. It is a C-nitro compound and an organoiodine compound.
5283335	2.0706203 2.711616 0.62183374 -2.239524 -0.45679453 -1.7895124 -2.5514424 1.8738674 -4.2269087 3.1483245 4.9819946 -3.3247004 2.2612922 0.7533691 0.2137175 -2.4073653 2.194257 2.560288 -5.149108 0.25452793 -1.215257 -1.6037829 0.15653643 -4.146708 -2.2936585 1.615392 1.2784923 4.962659 -2.3245049 -3.0185652 -0.078177765 -1.7646255 -1.2121314 2.4398365 5.3318095 3.6198943 -0.52489054 3.4812844 0.17918079 2.3318417 0.44602525 -3.5778115 -0.22801124 -0.8799069 -2.9171405 1.908052 0.008607946 0.28418264 -0.50051856 1.0042791 3.0674891 2.0752258 2.323129 2.0880013 0.13133584 -2.0861807 -1.1445715 -0.60407746 0.70387524 -1.5250973 0.092222616 -3.0254343 -0.55115384 4.8089705 1.7763766 1.144271 0.503188 -0.18869635 2.4469464 -3.434453 1.6199746 -1.2162409 -2.254591 1.1944826 -0.731145 0.62730086 -1.424116 3.4320104 1.3681221 1.5591888 -2.1422117 -0.136213 0.5967036 4.339392 0.38247472 -0.41793725 -0.7955922 -0.5961397 4.534464 -2.7458541 1.3675846 2.492319 3.017782 -0.6454346 -0.5126184 -0.040185995 0.0592769 -0.05037391 1.4483064 1.8320674 1.8433388 0.69170237 -2.1790197 -0.29122883 -3.2510452 2.8692675 0.17734925 0.32213292 2.0130918 2.6449342 -2.5136247 1.1744548 -4.511671 -2.0818698 -0.5739681 0.07344702 -1.9800985 3.1257448 2.690658 4.0225353 5.186628 0.4897576 0.97441125 -0.16337968 2.6331067 -7.213411 3.6494143 4.1341367 -0.6329949 2.9887133 4.1678433 -2.7569053 -2.113772 1.7592415 2.428039 -1.5976586 1.5165876 0.0823044 4.9812155 1.6994536 -1.6035175 0.5427348 0.56187594 1.834755 3.5699377 -5.960162 -2.3751974 3.9373422 -2.982823 -0.9069375 -0.40878516 -0.47405717 -3.5053897 1.0807936 -0.2634271 -0.06516755 0.3417073 3.0919263 5.8849072 -0.5969317 -4.416954 3.065013 -0.6288382 -2.4610274 4.0210023 0.6718464 1.1572086 4.6111956 -1.8948038 1.9123254 1.0299336 4.9060297 -0.7250814 1.2153339 -1.4295342 1.0269457 4.8100424 1.1669939 -3.4154289 -3.5278537 0.75242054 0.673198 -2.4122572 -0.16594547 2.3854065 1.1374121 -1.8899171 -0.31354067 1.1764518 2.2832897 0.85058135 5.079803 0.43083686 -0.62677276 1.3193171 1.7968229 2.1071754 1.4690877 2.597387 1.5099636 -0.7834369 0.34672502 0.8458251 0.42791587 0.53701293 -1.7716459 0.4141325 -0.8803905 1.2958251 -0.38447797 -1.9974474 0.97657746 3.3457475 -3.7655041 1.349273 -2.3002944 -0.32508218 -2.3601503 2.5602894 -1.7032008 -1.4453325 3.8912802 -2.5342937 1.5206044 -5.702701 2.064159 -2.458881 -0.91313004 -1.8483045 2.2841368 0.7852762 0.88816017 -0.24963085 -1.6697129 0.7823006 -0.51583195 2.7260664 -1.8582249 -2.3347445 -2.1390195 -1.9295468 -1.1333947 1.2812641 -1.0876427 0.09752633 2.5480285 -0.10847549 0.25775474 -1.9849342 4.238848 2.3600023 0.07781555 0.32086456 0.8093443 1.1977122 -2.1977277 3.4173265 -1.6939722 -2.9131653 -2.2293723 1.2695389 -2.404655 -1.7345556 -2.3288982 0.79580486 1.2549746 2.6245313 -1.7158266 3.6166108 -0.34270656 -1.7817792 -2.3463132 0.17753772 1.1026356 -1.0165161 4.300908 -0.42061093 0.82809407 3.3608403 -1.9069595 -4.0245214 1.6841419 -2.5547318 0.3757309 3.299651 2.5700989 0.92764014 -1.09851 2.8262708 3.7050605 2.5235357 1.2890083 1.8244177 -0.0013377182 1.1323614 -0.84634286 0.8561032 0.7156047 1.1262443 1.5138938	(E)-non-2-enal is a monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde, an enal and a medium-chain fatty aldehyde.
5280534	5.8448935 7.2885137 1.5367032 -4.274173 -0.95129585 -6.2668357 -5.259014 3.3334908 -7.188858 7.132902 10.09443 -6.749484 3.8135462 2.382933 2.1742806 -6.1794467 5.676246 4.31227 -13.874958 3.4280016 -1.3332223 -5.070308 -2.5266616 -8.127591 -5.8215356 4.329281 3.9590604 10.705363 -4.0897055 -7.3821836 -0.3877939 -3.3215573 -2.66888 5.2312365 13.239334 5.7140827 -0.95165294 7.219197 1.4488912 3.3150456 0.063260436 -4.3464165 -0.0052711293 -0.47652048 -6.665978 4.1220407 -0.7095732 1.7604722 -1.7742393 3.190076 6.3528266 4.511433 5.1675973 5.449404 1.6721424 -4.062672 -2.6955245 0.5206627 1.543786 -4.0020385 1.6270282 -7.2121506 -1.4465365 9.692983 1.8662632 0.33730897 2.771978 0.47818488 5.362656 -9.31879 5.082317 -1.6796318 -5.704975 1.2465669 -0.43835196 0.85460544 -5.427711 8.351399 2.19002 3.5814354 -3.7188778 0.15515934 1.0183243 10.057704 1.6868603 -0.7962509 -1.6829948 -0.84713167 8.649016 -6.481713 3.1191125 4.389368 6.9705296 -1.6249565 -2.207175 -0.4853812 -0.0021392554 0.22868133 0.81009394 1.9193648 3.6949942 0.1683284 -6.6324153 -0.75184494 -4.510345 6.810041 -0.68683326 0.46783376 3.772482 5.712337 -3.691943 1.6708913 -8.763318 -5.4576774 0.16967402 -0.18654123 -5.9234576 6.851484 6.2915735 9.5641985 11.795409 0.02422477 2.5800593 0.5341853 7.7381105 -17.512377 9.579555 9.835323 -4.2265887 8.64784 8.337678 -4.8954372 -5.514278 5.1119432 9.577158 -3.6984932 3.6254852 1.147891 11.861113 5.9999676 -2.8118544 0.016444929 3.0006957 4.9280963 9.673921 -12.859217 -5.1604247 9.575252 -7.413643 -1.3977824 -0.68376523 -1.177922 -9.3561945 2.484087 -0.14206356 0.09233716 1.5422515 8.464114 14.155015 -2.7312837 -12.440032 5.5772414 -1.5332047 -4.7241664 8.6135235 -0.35739565 6.162189 11.185357 -4.0605593 4.209588 0.5854821 8.443561 0.2876205 3.3229754 -2.968954 3.3035743 11.726228 4.059037 -4.9532437 -3.4833612 1.2756004 2.2645757 -6.8520803 -0.9936386 5.798612 2.7807992 -3.9646301 -2.4606965 2.3487303 4.7142386 2.8104827 9.918327 1.2429546 -1.3418666 3.42431 6.2483606 6.0763626 2.9762912 6.237028 3.1005006 0.454024 1.4615549 1.386697 1.718838 2.2738957 -4.8849297 1.058404 -5.0509477 2.1724527 -1.5882595 -1.8650092 2.4731982 5.6426735 -8.448303 4.338759 -3.1211758 0.72081596 -6.476884 5.737043 -4.1119533 -2.9829137 8.244413 -5.768724 4.48735 -12.859421 3.045177 -8.275259 -1.0012615 -2.5784075 4.89297 3.9395523 1.7813288 0.57632744 -3.5650127 1.2940542 -0.6362003 7.8478804 -3.6450057 -7.387516 -8.368881 -3.7546709 -2.1021821 0.02316619 -2.5868142 0.018488834 4.9854093 -1.0756866 -0.47810495 -3.9448066 7.9574566 7.6540194 2.10153 -1.5358889 1.6495818 3.6642296 -2.9329667 8.65578 -3.5901194 -9.553288 -6.2203083 2.8994622 -6.786068 -2.9058955 -3.0047364 1.2877514 2.060345 8.037404 -3.301664 8.162829 -1.6133283 -4.9197035 -1.9348696 1.9861395 1.6260875 0.42081296 11.332041 -0.7648334 1.3182694 5.8965073 -3.7012298 -7.0199413 5.2453537 -3.0969374 1.3792423 6.5339165 3.8995109 0.332413 -3.2505262 8.7859335 6.9107666 5.753587 1.0054616 5.562643 0.1417698 3.1427217 -2.8282664 1.6001279 1.773619 3.193737 3.9476762	4,5-leukotriene A4 is a leukotriene whose structure comprises leukotriene A4 having a (4R,5R)-epoxy group. It is a leukotriene, an epoxy fatty acid and a polyunsaturated fatty acid. It derives from a leukotriene A4.
56659293	-0.4609593 5.476929 0.9661528 -8.105658 2.0138912 -10.268169 -10.60561 7.0506015 -6.3819175 5.5238857 12.293492 -15.076221 2.2168326 9.310266 5.5159326 -5.1026063 4.711668 7.6264653 -18.175575 4.1616516 -6.329784 -6.683423 -0.32192972 -16.07924 -2.7199578 6.73866 -3.0709128 18.127586 -7.8799105 -7.2578125 2.8256772 -7.2221494 3.4867978 8.370818 7.3993344 9.440533 -3.7050233 15.572491 -1.6531719 3.022071 -3.839444 -5.744227 -0.29750875 -8.053749 -5.211989 -4.934224 6.9131055 -3.0521455 0.685544 10.83798 12.329704 1.4673043 10.317911 8.967972 2.9638243 -5.4131494 -5.8463764 -4.716394 -2.981079 -3.7850432 -3.6951978 -13.2295065 -4.350445 15.306391 7.233319 -0.37124234 1.2353222 -1.0910064 5.4064474 -0.36568755 2.8278847 -4.371732 -3.918302 6.378506 -4.138901 -0.3167535 -8.691172 18.757612 9.524558 6.7181673 -5.5666656 -4.3514967 3.4082217 6.628765 2.8326132 -0.9735324 2.2060165 -1.73423 22.804602 -10.499449 -0.14531897 0.20562036 5.4775424 -4.078179 0.8560261 -1.0907948 2.6000974 -0.038028345 2.5492103 6.722394 3.6819317 -3.4532511 -10.548716 -4.779109 -4.24223 8.763784 2.9214234 -5.6624365 7.835914 10.364739 -8.236718 4.316163 -12.374916 -1.810471 8.761329 -3.6675358 -2.382792 3.2014384 9.397068 15.474726 15.603598 3.0944042 -6.9509754 -0.9417951 12.72889 -24.488197 12.064439 17.601688 -3.5041404 8.892002 13.204851 -5.56815 -10.81677 5.299031 16.790804 3.876859 2.4280446 -0.94264865 14.582101 8.194607 -8.941182 0.17613178 -0.680323 8.472858 17.367058 -20.829815 -5.166312 9.488257 -16.166302 1.4521459 9.003266 -3.3732138 -18.138985 4.4144835 -7.9707475 6.1196575 9.723365 9.053111 15.06638 -8.907042 -13.906363 2.80141 -6.1414146 -10.818817 17.253447 -1.7411621 12.700855 13.951785 -6.57835 3.1958785 5.3841076 10.682053 4.2167344 -0.30556306 -0.65131396 -1.8877349 16.738483 6.006188 -15.679823 -8.472651 4.8525405 1.0104198 -11.948921 -2.4546423 10.718106 4.8379908 -7.7577295 4.1460333 5.430344 9.721492 6.864773 8.343025 -2.3775275 0.22815049 -4.8537383 -0.8815766 5.7040815 5.516363 4.301077 0.9835321 -4.2606363 -6.5303245 4.6290274 5.811317 1.4090319 -6.827679 -1.1758832 -1.5326564 4.058853 3.2619736 -6.8758864 4.6196 7.5807 -11.962029 5.739999 0.99015415 -5.5444083 1.8625051 4.9267707 -5.1612177 1.3286171 -1.9246755 -13.542295 0.3655591 -22.37279 1.6262445 2.3786669 -3.7423449 -3.3211508 1.1175616 4.8257804 10.000824 0.16822186 -7.790466 -1.6930597 1.7759843 8.955654 2.3446896 -5.5948887 -2.072566 -0.00015093386 -10.378033 -3.9255602 -1.8560575 3.118524 0.87048185 7.537011 -1.5323094 -9.865481 8.700904 7.7526813 5.553288 6.563858 2.3196704 -3.4252687 -3.683904 10.450189 -11.029213 -6.7549863 -13.69557 1.4056163 -10.408043 -5.7895174 0.9860254 -2.7636757 0.32240206 -3.079898 -4.9710913 7.211751 3.062966 -3.1712856 -8.449206 2.7125027 11.078242 11.953199 6.795262 -0.5926268 2.1103833 7.4775867 -4.5054092 -15.898526 -5.7238994 -9.602843 6.7843914 13.702673 0.95527244 5.302459 -4.210277 13.801945 6.562059 7.896132 3.98433 12.3801775 -3.2427394 8.50548 -9.666577 5.1345716 -2.6688585 3.9092846 10.44777	Egonol oleate is a fatty acid ester obtained by the formal condensation of egonol with oleic acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic ether. It derives from an egonol and an oleic acid. It derives from a hydride of a 1-benzofuran.
5270765	10.3775 13.851581 -4.251163 -3.9150817 -4.091984 -4.889351 -16.622684 3.8396003 -4.1454926 10.495886 10.062302 -9.069683 -0.008386798 20.60975 6.805034 2.066922 14.916457 2.9055827 -9.087096 11.128958 -10.511775 -4.226441 -15.241409 -7.0710435 -6.077755 0.812526 0.25440782 18.096863 -3.190234 -5.5485373 2.202494 -0.00801063 2.722213 9.8136 11.689424 -2.6721015 4.833244 5.487329 -2.441893 -2.874733 -7.9939427 4.1924014 17.310251 -2.5236166 1.1357476 -2.3590703 9.54652 -8.4892435 -6.3432827 1.2944099 14.026492 -6.5723743 3.6554444 -0.2960995 -4.094971 6.558521 -3.8352537 2.1674633 -8.624334 -1.3752189 9.4021015 -6.597905 -6.87277 14.253303 -3.757711 -0.36444446 -5.5554876 6.4315295 -1.7336326 0.22437671 -5.1475525 3.724642 -4.81305 -5.4748163 3.503328 -2.8865118 0.30668056 19.03682 11.190112 12.471112 -4.0308046 -6.724601 3.7849634 11.403895 2.3301845 -11.05156 5.5467906 -9.588666 21.088766 -10.139979 1.9723588 -7.670902 -4.4318395 3.4704406 -6.468775 10.47663 -7.1166606 -1.2700806 -14.043787 -0.00083530694 -1.3522837 -13.214978 -14.463431 -0.78921455 13.469047 2.6978369 -1.1838933 -10.651768 -6.3665752 7.332192 -3.95847 -1.4411472 1.223821 -0.54803824 19.768457 -10.367091 2.118951 -0.5882126 12.438994 11.7204895 0.3683167 0.011236511 -12.143377 0.216724 16.344095 -13.735441 15.466537 6.6187243 0.66498464 10.8399935 6.845429 5.8590927 -22.19469 7.786071 20.342306 5.918707 3.101277 -2.945105 5.579533 14.306339 -0.17101566 -0.42871022 3.925331 9.3347645 6.4544992 -5.2608724 -8.506497 9.973598 -7.099926 4.426085 2.94538 -1.8234361 -16.107872 2.5709453 -0.9233467 -2.4682887 7.2232227 4.489915 4.4091625 -10.892951 -4.3247185 -2.0947921 -14.835798 -5.3275714 -4.0369587 -10.574416 18.440416 6.3078833 -7.3540354 -8.175724 -7.24463 -1.3939809 9.39641 -4.0730357 2.3295977 -1.2845608 -5.100564 3.5020928 -4.9864607 7.0505686 5.896853 1.1720058 -8.737586 -1.3573992 11.058322 -6.881253 -7.7656403 4.7661095 -5.3554506 2.397377 16.933327 1.4193895 3.9230268 -6.302917 -7.476579 1.4147075 6.6278677 -5.7180567 0.5675369 4.3172607 13.479589 -8.769258 5.990974 8.178009 5.593218 9.799232 7.782019 -5.1276197 7.8442864 12.689456 3.3876898 5.160717 0.117251724 2.6357522 10.447505 2.6191025 -0.9590781 -4.9242325 -5.5396323 -1.7759798 11.61927 -18.056042 -5.722194 -11.192641 -6.142154 -9.303466 1.1716028 -7.0438805 2.9390833 -0.111053154 -3.263144 3.8922267 8.601983 -3.4822483 1.9363127 5.8602977 -2.3696375 2.4818146 2.5262053 -8.848011 -3.463898 -13.396972 -12.932539 1.6529102 -9.646669 -4.486653 3.9570532 4.4608803 -9.566037 -3.7526846 9.478984 6.8557706 10.029852 2.3094969 -2.634963 8.71527 8.209513 -12.558408 1.6465005 -9.91108 -12.523696 0.8135917 -15.203506 4.8933544 -14.795547 -6.944606 -1.902611 -3.9378107 7.745418 8.175547 4.3118453 0.29352665 -5.451888 14.591583 14.8126335 -12.525135 0.1512996 2.7557313 -7.8273425 -7.9615307 -14.561784 -9.884401 -10.157014 7.1223755 3.8061545 -11.950399 -5.199654 -2.3036847 5.0826473 1.3726094 1.7212483 -0.560119 16.04475 0.029062375 -1.4732168 -12.708064 4.8052163 -5.303447 -2.1883364 8.679434	8-hydroxymanzamine A is an alkaloid that is manzamine A with a hydroxy substituent at position 8. Isolated from Pachypellina and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as a metabolite, an anti-HSV-2 agent and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines. It derives from a manzamine A.
10455148	-1.2478659 5.0526867 -0.75483924 -7.982408 0.83823603 -10.478193 0.9259167 5.3568115 -4.586934 1.6874213 3.6868172 -8.648287 1.874372 -4.524916 -2.020341 -6.049181 -1.512108 -0.681558 -10.857747 7.401703 -8.0013275 -8.032018 -5.85407 -10.492774 -2.3364882 5.775066 5.127906 3.7494593 -6.3174663 -9.164059 -2.3179674 -3.9806972 2.6593983 9.991307 3.5128806 6.8675995 -3.5605175 8.445305 2.7373338 11.202471 -3.394637 -1.273375 -0.39706933 1.9305147 -12.129161 0.83061165 -0.017096229 2.3706748 -5.4207106 6.997606 6.643119 3.2231312 1.4563994 6.5759535 6.4817643 -0.49540251 4.08054 1.6243132 0.5047407 -4.168155 -2.1934805 -7.2385974 7.5418196 8.897407 -7.797141 5.072301 4.520674 3.5106533 -1.5206833 2.571205 4.1327586 6.6183586 -7.370557 0.2028917 -5.34398 -1.0163271 -5.514504 -0.7654627 -0.91434556 6.2758403 -10.127349 -4.777438 -2.2485983 6.511401 5.787714 -4.9141955 -2.8102288 6.274453 4.4201097 0.24953121 -1.5219264 2.452372 -0.4716069 7.8065424 -1.4644543 0.0451767 1.6221986 -3.6991832 -4.485979 2.4515126 3.8032246 4.686183 -4.5530396 -3.9238083 -1.7735815 -2.8213103 -3.302387 1.0160998 -1.9395359 5.702419 -5.379373 -4.3360662 -7.474075 1.1741431 -1.8154409 -2.286245 2.0842447 4.3587317 2.7474399 7.7242036 2.2825959 0.12115537 -6.4962196 -2.4439435 3.4148967 -6.6238003 11.79436 8.92609 -3.0408695 1.828422 10.819364 1.3416107 -4.5288243 7.3941755 8.07406 -2.3968658 -3.4616904 0.9711543 15.47277 0.87657547 -0.9133769 -0.6554755 3.6491227 8.835205 12.918205 -11.389232 -4.1251917 7.9463067 -6.5486326 2.0428987 3.7496126 -1.3989681 -5.4980016 3.0871959 -1.0825534 1.8729273 8.085953 6.304817 7.486002 -4.0990095 -11.913346 1.2961347 -3.5697937 -6.682407 2.0547748 -9.465967 13.35854 6.2005754 -5.134527 0.39859754 -3.3139606 3.552036 3.0882754 0.5713489 -0.39834112 -2.7274768 16.609562 8.0954485 -9.950574 -12.049127 7.2054086 -3.435753 -7.652489 3.0670323 8.097765 7.4533043 -5.0011764 -2.0120275 5.7513866 5.6426053 9.191057 8.179374 3.0395668 -6.883592 -5.077846 2.140648 2.4775019 4.05697 4.1078296 -4.62633 -8.876228 -4.220768 2.6025243 5.595259 -2.0025444 -2.9854367 5.007731 1.8817838 5.826802 3.4015386 1.19689 2.4211154 0.70542145 -1.817135 5.6930447 3.6090002 -9.780144 -1.7432138 6.208519 1.2335014 -1.6398087 7.005796 -5.9836636 6.358874 -13.281877 1.1251776 -4.834735 3.6913097 -8.210058 5.934035 0.4310054 5.117708 -8.81218 -5.8798614 2.5030086 3.5584354 6.6615186 -0.5052037 -2.13156 -1.0481788 4.3689537 0.40121594 -0.44372907 -1.8142525 1.3651323 -5.7126164 0.5961386 -4.3056383 -6.506751 2.6855292 10.235638 3.7264647 -2.1533744 3.4817936 -4.188972 0.049618214 10.800587 -6.7967653 1.2722801 -1.1251103 1.9031954 -9.278598 -2.1070375 -1.2281979 3.5222533 0.60198236 9.105084 3.704413 9.637192 -4.776537 -3.955501 1.0769649 7.1540604 7.751158 8.800362 -0.14852047 -2.489027 -0.6651176 -2.6194606 -3.462979 -7.19938 -0.5794997 1.3632929 2.0066166 8.6897135 -0.61450815 1.3476907 1.9215622 7.225103 -1.6133262 15.378783 -3.4244668 6.4188385 -3.635728 -1.4232138 -8.216209 2.4036782 0.7830805 8.136277 2.7726932	L-cysteine glutathione disulfide is an organic disulfide that is the L-cysteinyl derivative of glutathione. It has a role as a human metabolite. It is a glutathione derivative, an organic disulfide and a dicarboxylic acid monoamide.
53462	-1.0730104 5.0620728 -2.670621 -2.0641193 2.126583 -4.758822 -7.037192 3.7430594 -1.4753597 2.8378172 4.511565 -7.1571403 -0.42537057 8.053734 2.6066349 -2.5120893 1.9072121 0.7486161 -8.236755 2.6729362 -4.137196 -0.12440843 -2.341582 -2.8294911 -1.6917254 -0.8127697 -1.6774789 4.2619324 -0.85540843 -4.1540527 0.41338262 0.68352056 2.5580962 2.98071 1.5619738 1.8776865 1.9044381 1.2553587 1.5155805 -1.8825876 -0.48417765 2.8238363 -0.01208353 -1.8903006 -3.202384 -0.7587121 5.7723675 -2.3769805 1.4069252 0.7700559 4.036598 -1.1099365 2.096653 2.6851306 -2.3419847 -1.6845132 -1.3108096 -4.2703114 -5.1259546 -2.28274 -0.029680848 0.1351136 0.5160497 0.90601885 -2.8146183 0.057033982 -1.414766 1.9067024 -1.8879892 2.6749735 -0.43412572 -0.09742281 -3.2332323 -0.81107205 -1.4258164 0.52501965 -2.9545586 4.6417785 5.0226526 5.3248415 1.7531844 -2.7426817 1.1180018 1.9766489 -2.9165666 0.8784121 1.5956067 -1.0794737 4.397218 -3.5292037 -2.5522377 -5.1294756 0.5155768 -0.6160499 0.1764967 1.9157683 -1.1830314 -0.18280743 -3.5567462 0.3579048 -2.8959723 -2.669323 -3.8747249 -0.26924676 2.4083865 0.2591147 2.7995844 -2.0205965 -0.038376108 2.283209 -2.1128235 -2.4325643 -3.9420688 -3.6051733 7.5736756 -3.2864015 3.4549577 2.410502 3.4948678 4.2205033 2.361075 -2.2292855 -6.145935 0.23651451 6.149229 -2.8718557 6.924832 3.8469522 0.11336448 2.127911 3.4413831 1.2273514 -6.2954564 2.022814 6.8907638 2.2323873 -0.9643521 -3.547307 1.7194964 5.2141347 -0.4893188 -1.1756688 0.5275201 4.043994 6.3784323 -2.5892117 -2.4076695 3.2519968 -6.327128 0.45154983 7.6062636 -2.6407073 -10.379899 0.7088676 -2.3937004 -1.6357099 2.4972484 1.4170289 1.634676 -6.1736403 0.6481865 -1.2501109 -6.212847 -2.4357576 3.3709376 -4.8794093 8.309074 3.2059765 -0.91655904 -2.5013473 -0.8516427 -3.0421505 7.0267286 -1.0791205 3.5812767 -2.5614305 1.2410519 -1.2721466 -1.2043161 1.1914729 4.73831 -1.6076441 -0.5280626 -2.7965708 5.246458 -1.2808144 -4.1473804 2.7412183 -1.6058991 -0.783425 8.807345 -2.960237 -1.7931504 -2.3219304 -3.5102136 -1.2797204 -1.2005512 -2.4000149 -0.5100305 -1.2603827 3.953287 -5.8884234 0.7498163 1.4358342 0.33559555 3.2498233 1.1302031 -3.0257635 7.359932 1.733003 -0.869529 6.6793027 2.7748098 6.81019 2.989573 3.8951359 0.29847455 3.8289354 -3.266495 -2.4110532 2.2853935 -12.390286 -4.944123 -3.095512 -5.5419836 0.3002155 5.1140614 -5.0368557 1.9863083 -3.7525496 -0.03590381 6.168986 0.9437723 -2.0107973 -1.5967543 1.265003 -0.06456019 -0.024141774 2.8804233 -0.09474492 1.2242892 -6.5401316 -3.9243758 0.39251894 -0.034514934 -1.2963128 3.1527977 0.84776396 -2.4394855 0.97972625 2.8396485 3.3234146 4.825648 -0.7687539 -3.1740477 1.5827444 1.8511391 -4.1670704 0.07092008 -5.978438 -0.7893005 -1.7517793 -5.987523 4.977603 -4.502283 0.37275055 -2.9730186 1.2017295 0.28475493 4.417181 2.339701 -0.5024495 1.8976824 5.2065415 8.828125 -3.8533058 4.230834 2.066403 -1.6350404 -1.1393298 -3.139447 -4.8180356 -2.006273 4.5567207 1.3301681 -2.3430796 3.1588356 -1.2251277 0.60452807 -2.8249958 1.6017604 0.7893884 4.7125325 -3.6605716 0.69781184 -3.0820844 0.20261233 2.5061939 -1.0997291 0.76208115	3-methyl-3H-imidazo[4,5-f]quinolin-2-amine is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an amino group at position 2. It has a role as a carcinogenic agent.
91666325	1.8007314 5.795548 -1.2849753 -4.2390976 -8.970029 -13.518465 -5.188311 -3.3112988 6.6869736 6.5369196 7.5348406 -7.1570616 -2.1997967 11.397453 1.9037498 -0.25032473 14.113995 -3.9123607 -20.915821 7.6007705 -2.990815 -17.53646 -8.762922 -2.4559667 -11.227927 -0.61871904 1.4445785 17.08535 0.72648054 -8.893587 4.4955163 -4.2180314 -0.51578724 10.34902 16.63148 0.4696079 -3.3959455 8.231065 -2.608504 -0.19144313 -7.0670586 6.7930484 6.4334583 -6.3596554 -1.8690075 -7.3908963 0.60462093 0.17711462 -0.9785377 10.623536 11.890943 -6.831128 7.0948505 1.630094 6.7659245 8.758006 -4.0518236 6.2905116 -2.6693418 -1.9062872 5.778206 -8.486326 -4.144049 18.04584 -7.2895827 -1.9724569 8.771941 9.633196 4.5795813 -5.735648 -4.9999185 4.4499226 -13.231757 0.695853 2.5113032 -4.5736785 -13.635706 16.017498 3.9365766 11.183047 -7.711688 -3.2271144 -1.0423832 10.501781 3.364867 -8.656254 3.1260514 -4.6339326 14.739481 -5.6208606 0.9723165 0.05193712 -3.0909095 3.8964207 -6.9826555 4.0377517 5.661921 4.6221514 -2.854996 -6.3357234 5.856263 -10.292029 -11.812591 -1.4696854 10.094826 6.099704 -3.47163 -9.826928 -4.537652 9.385942 -8.00435 1.431341 0.14468135 -2.7951841 13.692761 -6.773779 -1.5988425 3.6947525 9.965739 7.9211383 5.196797 2.0895329 -5.7489862 -4.0787845 9.781571 -19.84418 17.342482 7.130755 -7.0366664 10.209722 3.5192835 3.6823866 -14.229901 10.5075 18.61198 5.1883583 4.7959704 2.5914888 14.150986 13.347563 -3.820962 -0.92384505 -3.5575385 2.4710717 9.675943 -9.930592 -7.8673067 8.05074 -7.734578 -3.655453 -0.5032009 0.85215116 -13.6855345 5.7982054 4.0693774 -1.122483 11.338048 5.336806 11.843695 -9.280136 -14.740604 2.89603 -3.4093704 -5.6841784 -5.087596 -2.0055506 22.533564 11.479366 -15.547997 -4.118399 4.342329 14.329628 3.288457 4.2356396 -6.734013 -4.1797895 5.871297 11.776322 -3.4689026 1.226981 -5.649213 1.6767567 -13.794784 0.29677725 2.124149 -2.1207476 -6.4393373 3.0380585 4.9707227 1.424031 6.855137 6.7487564 4.9448028 -2.0136745 6.0721455 0.57465655 11.8649845 0.23441367 3.2899325 6.243389 0.0019831061 1.2631838 3.5607507 14.649821 3.898673 1.818388 7.342624 -0.24862865 4.816602 6.6642127 2.858839 -3.8084152 -4.340369 -9.414591 -0.29738623 6.560681 0.074603796 -0.17426246 2.2800026 1.4063003 2.3047824 -6.613404 -5.6509366 5.158514 -5.038435 -7.7314224 -5.1436205 4.0086675 1.3815949 4.067577 7.302735 5.2131076 1.3448441 -0.48846447 0.065161526 2.4059458 4.086605 -0.41547906 -9.508704 -9.162801 -5.3735375 -0.15543213 -8.174041 1.475133 0.55948293 -3.9013681 -1.5920236 0.89509654 -5.8310285 -9.849714 5.4926805 1.4639962 -6.1159067 4.587784 2.7115264 8.196488 3.9935262 -6.502364 -0.31542337 3.9924593 -8.100497 -4.3030386 -2.34552 0.80102503 -2.6226444 -2.299243 2.9530582 0.50187373 6.2972565 -2.0995407 1.1842685 -6.0827875 -0.3124233 8.504826 10.356355 2.8778334 -0.15330929 1.8329324 -1.0695189 -1.272108 -15.10589 -2.2169168 -3.2262375 7.296276 4.1243877 -7.478826 -8.696007 -2.8503256 11.227795 3.8180187 6.484697 -5.3858595 19.696577 0.11170223 -4.9086423 -19.11458 2.667792 -6.0722747 4.5436177 10.037152	Bruceanol E is a quassinoid that is the dihydro derivative of bruceanol D. Isolated from Brucea antidysenterica, it exhibits in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone.
131953102	3.1694098 11.463507 4.5785065 -8.66054 1.1958532 -10.4416275 -3.5112252 6.5606527 -3.731364 5.393311 9.992383 -8.868601 0.67942846 -1.4480658 -0.81829727 -3.8080735 1.5654888 6.250521 -16.018877 3.5471408 -7.4557343 -5.564752 -1.8959498 -13.834037 -5.9622455 6.512614 0.7185016 11.735486 -6.8928857 -8.184573 1.4744997 -6.0471807 -3.6572142 7.543539 12.842725 7.9094543 -4.1831126 16.372568 -2.3835723 5.0245748 -3.658926 -7.985012 -3.082972 -6.2817173 -12.985034 1.2298055 -0.88797075 5.2493024 -1.7418277 9.114038 10.857368 4.4975166 7.9324913 6.0967855 7.511083 -8.836524 1.4868503 0.3569185 -2.7770364 -6.7932405 -0.92558366 -13.370688 4.7855773 16.661568 4.082052 0.8411616 2.7072005 -2.5382192 6.7483993 -1.7833784 0.38264367 2.1328251 -8.157108 6.926787 -3.371328 1.8937825 -5.315223 9.863625 3.1587615 3.8041425 -8.161309 -2.2765923 0.51996756 7.471493 2.3244553 -0.9303941 7.3232083 6.056764 17.064621 -8.036227 1.9283634 4.2179904 7.2325525 -1.9901809 -0.95283085 0.4359758 4.579923 -0.55905724 6.7108674 6.3515882 9.049457 5.782899 -8.313413 -3.054501 -9.615989 3.3352315 0.9702321 2.120064 4.594037 11.245548 -6.749065 2.0765247 -10.9070835 -2.8255184 4.273908 -0.059849367 -6.621045 4.6696124 8.152836 9.817074 14.640782 4.4518523 -10.317789 -0.5375367 6.7089963 -19.030376 12.536254 16.283152 -1.2709076 10.731422 12.760236 -5.235137 -7.914548 7.8396664 13.565296 -3.5444455 5.0615025 3.5432506 19.52289 3.351408 -8.403275 -0.18517545 0.28313354 6.761014 17.051065 -19.943922 -4.5916505 16.693665 -12.611849 2.7751548 5.3732004 0.99110717 -12.920365 3.1563973 -5.017739 5.4748855 9.52154 15.708908 20.452778 -3.6918893 -14.051746 2.1857626 -8.782919 -8.299686 9.738132 -0.7283823 12.67647 9.341835 -8.201496 9.203381 6.8426676 11.794258 0.92758125 -0.3834424 -4.5491405 -1.1169298 19.944244 8.211961 -11.152047 -13.289303 -0.46494263 0.9876647 -7.3358293 2.2224987 9.051539 4.933022 -0.06283198 0.494797 6.947414 8.205676 3.9724352 17.334312 -1.2938159 -1.3937298 -0.056631207 3.6492229 4.7547855 6.422572 3.1013894 1.7386069 -7.985862 -1.1095964 6.650255 6.583641 5.2316685 -6.1644597 -0.10586308 -1.1886216 1.5849845 3.905113 -3.4728956 -0.5423209 3.760642 -9.282162 -1.8242369 0.3158735 -6.261766 -0.72623825 14.735801 -5.0604243 -5.3063025 6.70063 -5.5198684 8.565217 -21.569197 0.6888746 -8.075857 2.7705786 -6.2545395 7.245839 3.2805836 5.111462 -5.8490443 -6.3946524 2.1809862 -0.7678845 15.480328 -0.6557082 -8.962085 -2.3345277 -0.45824146 -2.4392495 4.2355113 -5.1811028 7.9754324 3.6158166 -0.9039142 -3.210985 -3.4275973 10.359604 8.547868 0.5423501 -0.59610164 1.1500851 3.4195452 -4.066243 7.6820345 -11.825727 -7.726924 -2.523267 2.1560636 -7.6912994 0.678398 -4.719946 8.527735 -0.99248 3.1116378 -5.4958487 9.740651 -6.469103 -4.342009 -1.7753574 1.0073621 -0.93908703 6.832876 18.268204 -4.6689987 -9.501661 8.33625 -3.0888762 -3.784423 -0.64763093 -5.1269674 -2.0136273 12.205282 2.0620842 1.8760892 -3.7917738 9.06466 4.9054513 9.566631 0.0038327724 9.976478 -4.0791707 5.3798018 -10.105159 1.6454686 0.67542315 5.472664 7.4440103	(R,R)-2-oleoylglycero-1-phospho-1'-glycerol is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (R,R)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol.
71296178	-9.489463 21.372597 9.807433 -4.6462317 -3.0158412 -56.440067 6.167755 -2.627867 31.419136 12.923696 1.6000044 -13.3935175 -27.232723 17.04265 13.643653 -4.683132 17.122587 -24.597761 -67.663536 33.272102 -18.268608 -47.597664 -32.544376 -14.506763 -23.450424 7.540678 9.513342 19.941645 4.398788 -19.853603 8.89753 -9.7174425 5.62858 26.792181 47.542408 2.4444091 -15.542205 30.334784 3.4734535 1.1328146 -31.036072 14.094038 -2.526851 0.6079798 -9.8814125 -1.6102306 -3.58428 21.027615 -6.1065316 59.01825 23.050333 -8.86968 29.115812 6.2500415 42.39438 3.1565027 -9.413967 32.68863 -10.793695 -6.6526256 15.43626 -21.896576 5.2227836 21.06669 -19.805397 -0.6382501 17.074512 11.585205 -0.69220495 -20.358252 1.4331325 13.110606 -34.574226 10.796207 -0.8566592 -18.041147 -48.632927 31.110012 1.1790464 10.081362 -31.468979 -21.201778 -14.876874 10.633455 18.501799 -10.879141 24.100615 7.550461 25.51028 -7.4912443 -4.004468 -1.0142648 -1.8473852 12.737025 -6.667659 -7.185082 23.867163 6.8822117 -1.6145135 -12.1430645 29.907513 -5.21371 -39.506676 -4.5141973 26.22316 9.989608 -8.640862 3.8234272 2.5017827 17.796074 -22.257784 15.162038 7.6127915 -4.7468996 42.517727 -27.677452 -12.067991 17.757914 29.669113 22.850914 23.16473 11.304613 -31.40619 -10.8152895 21.973078 -53.9397 46.927227 26.42972 -35.719105 23.502264 0.15582998 15.063555 -42.09626 49.04832 61.276028 9.75954 11.223217 -9.711109 50.248318 39.206112 -22.923151 -2.624619 8.303352 14.472069 60.69626 -26.485086 -21.770609 46.702503 -34.59601 4.6697116 19.44153 14.318142 -30.20601 12.932418 3.6615343 13.959013 53.67754 29.54628 56.12233 -14.363975 -52.84474 1.0791998 -26.058743 -1.480243 14.26639 -8.084761 78.47099 22.106457 -34.730602 0.4720716 22.736984 33.02922 24.026625 -5.8180337 -11.202466 1.2765014 42.1956 41.098824 -11.417723 -8.183514 -29.84954 3.8190994 -30.204393 4.5624123 3.7097769 -8.398451 4.8880396 -18.821627 13.105371 -0.8317634 20.948586 16.850391 9.690576 16.153221 5.1467533 19.647253 9.861125 3.6839776 8.116809 5.968108 1.7152593 -1.7816076 16.565903 39.123466 15.639283 -2.7131262 -2.978008 0.6009614 0.12029305 21.714878 8.728277 -7.9846654 -20.603481 -10.014592 -11.842967 24.068842 -7.247903 -0.99402064 14.759514 -14.319332 -4.6022177 0.3374076 -3.8649194 29.073956 -17.035223 -25.532604 -27.1129 13.756331 9.15719 17.535131 0.9587315 8.614138 5.6293335 2.1838305 -3.6691837 2.3272557 27.790548 -1.4813466 -42.14264 -21.609095 -6.535636 -1.182642 -2.3521354 -7.8844514 24.62451 4.6547494 3.60301 -18.733238 -9.584212 -6.6255407 13.774746 9.894854 -17.757586 18.88618 16.118177 21.478693 2.7692158 -39.263966 -15.838584 12.14654 -20.15848 -18.520317 5.996127 -3.8903692 5.7013044 -10.030393 19.992994 16.244144 31.557777 -9.330207 4.5440483 0.76195467 1.0329158 4.04614 43.43029 38.22835 -7.3734965 -18.729572 18.700989 18.542076 -2.3063745 -4.898167 8.541506 3.6664681 28.135124 -24.975922 -18.001875 -9.137426 35.10055 8.228837 17.897831 -21.984539 52.05087 -8.649901 8.622422 -47.537437 -9.116275 -12.144106 24.769344 12.803779	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is a branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4), to each N-acetyl-beta-D-glucosamine residue of which is also linked (1->4) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
134820072	0.7952198 2.4275267 0.3515691 -6.0794034 -1.4483478 -5.532688 -2.1195397 3.3241627 -4.090343 3.2022314 5.201707 -6.046482 1.7831262 -3.084594 -1.5019187 -5.712777 0.004164763 -1.4713852 -5.4772325 -0.035686173 -4.093797 -4.535659 -2.5297096 -6.0541205 -1.8619049 1.8139937 3.6539717 5.2502947 -3.2756736 -6.679925 -1.4079133 -4.1237206 0.49740884 4.613507 3.6937964 2.3945093 -1.8112742 4.033493 1.9054322 6.9240255 -1.5304239 -1.5890479 -0.45564505 -2.314671 -6.5302815 1.1899053 -1.2205 1.867598 -2.2028267 3.8328376 4.779902 0.4943845 2.025545 5.0995913 3.2927456 -0.37901685 2.3235252 -1.1430166 -1.3925405 -2.237539 1.0519615 -2.5930686 2.8318753 3.7267432 -3.138861 3.7433708 3.327841 0.55314606 2.3969657 -0.45137185 2.6437087 3.5714557 -7.488091 -0.22926801 -3.9169044 -1.2596738 -3.9868965 0.33523855 1.0532357 3.1001003 -5.025984 -4.018945 -3.635547 4.4933767 3.7263417 -2.0835998 -0.8032739 2.559952 3.170228 0.42585588 -0.88901645 2.730488 0.06314327 3.12108 -1.8621113 0.66589105 2.2366414 -1.6986222 -1.2980127 0.5185604 2.8447204 0.124876425 -4.151678 -3.128634 -2.6286595 0.21692926 -0.59086776 -1.853743 0.3322775 4.5961823 -3.3720021 -0.8154373 -5.4538064 0.048282377 0.97598886 -1.4925869 1.6764419 3.059721 2.7165184 5.064755 4.3392477 -0.8269031 -0.6049474 -0.7236284 1.4142826 -6.2302127 7.028791 6.945855 0.30020827 2.7848263 6.747725 -0.9734408 -5.763754 5.47895 3.9681563 -0.7005335 -0.6800121 -0.09094538 10.646602 1.8662401 -1.3716574 -1.4472122 0.3986074 5.534057 5.811344 -9.130121 -1.856392 3.9489841 -3.993846 0.6923843 -0.86441433 0.82391226 -5.4559155 1.1885486 0.71899396 -1.6651075 5.1966352 3.8664312 7.1666355 -2.7789073 -9.215736 1.4783993 -1.4386878 -5.94031 2.742847 -4.439207 5.474316 5.168452 -5.857938 1.4741807 -0.26763758 5.815115 0.22699338 2.3671386 -0.5684273 -2.7135394 7.351801 6.2805285 -5.1088977 -8.452904 4.0635614 -0.89254534 -4.809941 2.3686748 3.7250342 1.3130245 -4.0377474 1.4048998 1.7395389 3.9191427 5.134258 7.3848157 1.992341 -2.0100703 -2.7337403 1.0198997 4.349428 2.555636 1.7026229 0.097675756 -4.1131406 -1.632116 1.5706893 5.0286193 -1.6095736 -2.6174994 3.4465213 1.9559289 2.8530147 3.2918036 -2.112181 0.72969127 1.4017745 -3.3069572 4.276979 0.45718282 -4.0841002 -2.4213855 3.1944027 1.088192 0.4619452 4.0307937 -5.775906 2.7086005 -8.461732 2.6418078 -0.9662119 0.9300533 -4.765898 2.8880386 -0.13866927 1.58604 -5.964017 -3.8149319 2.3662422 2.3536084 4.711501 -2.45824 -1.5738885 -0.8172269 2.4235828 2.1960382 -0.71155506 -1.1811515 0.8247982 -2.2478611 0.98899734 1.1605136 -2.9446409 2.7318764 5.2866254 0.7190726 -1.6227326 2.9668221 -0.849442 0.36680642 5.483421 -2.6578 0.032307453 -3.5102937 1.948708 -5.927376 -0.88064563 -0.47578365 1.6667503 3.17369 1.6746342 2.1907346 5.39133 -2.8672106 -3.0353239 -0.45452842 5.1232467 4.4415936 2.333239 1.0431125 0.07267904 0.8095852 -0.10357824 -0.7743709 -5.2608614 1.7075977 -1.5215693 -0.76108074 4.4796185 0.077972144 0.72928566 -0.7877331 3.1767201 0.0053746253 8.838541 0.8671282 3.4853008 -1.4393065 -0.4777828 -5.724181 1.5705537 1.1735213 3.8749976 2.9280896	N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine.
8800	-2.3870542 2.456402 -3.0644639 -2.3873572 1.6228691 -3.041729 -3.475686 1.7632477 -4.3586984 1.273058 3.6904109 -2.570308 1.2491498 0.9464869 2.4904394 -0.81460536 0.9247166 -0.5335698 -6.7438936 3.2376542 -3.3483381 -2.341961 0.008831937 -3.975222 1.0678475 0.109635636 -0.4045871 3.179914 0.24185385 -6.092745 0.07255986 -0.7256597 0.5525142 4.479531 1.3467205 3.624918 0.30265075 3.3534575 0.92215484 0.013967425 -2.2467964 0.99420494 1.8356918 -3.1016839 -1.4252437 -1.2906024 3.8388193 -3.9673815 -1.0595369 2.8483076 3.9977722 -0.577471 4.198589 1.4013519 0.85585403 0.4368379 -0.46967214 -1.524465 -3.3635085 -0.08086838 -0.81807107 1.8502575 1.3253503 3.1278818 -3.1643624 2.9331522 0.85723335 -0.6506278 -1.495691 0.8593962 0.28964317 2.3663971 -2.3358898 1.1112946 -2.2011132 -0.15556636 -1.0186936 0.7289269 4.554441 4.2607403 -0.31446832 -1.7270358 -0.820594 0.7591403 0.9450932 -0.89328873 1.0919474 0.48324716 3.5843866 -0.18848039 -0.9973656 -2.1108403 -1.4434249 2.6562006 0.69821113 1.3772365 -0.9499483 -0.4651391 -2.3422227 -0.2996074 -0.74184 -2.5914814 -2.469274 -1.2419666 0.9040281 1.0578139 -1.0084306 -3.2340107 -0.65390337 2.2144673 -4.280146 -3.1618862 -3.8719532 -2.800415 1.9354938 -1.8774792 2.6649113 3.942261 -2.2882366 3.077474 1.067214 -2.524384 -1.0778577 -0.53498226 4.270281 -4.000091 4.270234 3.646351 0.21988638 1.6903276 4.9074793 -0.7629386 -6.6447167 4.6263657 2.740117 1.6025665 -1.2851214 -2.9615264 2.0630193 1.3332963 -0.81692576 -0.55612135 -0.090101495 0.13340607 4.135577 -4.583338 -0.86454034 2.0085697 -4.287098 0.3328237 3.946319 -3.4648087 -4.4045143 1.9877023 0.5210141 -3.3119555 2.0792377 -1.8720689 0.5369639 -3.989344 -1.3256377 -1.0621529 -5.1652145 -0.46627426 1.9472723 -2.8743029 7.4483776 4.8416533 -2.7782524 -0.6464654 -0.08544357 -0.36088598 3.7494464 0.8367372 3.2238832 -4.2074513 2.996047 0.6499389 -5.62865 -0.6220856 4.7986174 0.24655312 -2.6256015 1.1011057 2.5241523 0.5522087 -5.0184364 2.839997 -2.7192283 -0.123440176 5.913254 -0.89439625 0.38918215 -1.0459466 -1.4366895 -2.2167096 2.2687163 -0.41596437 -0.1201963 0.09899257 1.6703222 -6.0055203 1.3902129 0.35437152 0.32831076 0.42940834 0.6199072 0.47438473 1.9637358 1.6275822 -1.8732895 4.9303427 3.0327504 0.59080744 4.8180017 1.5026672 -2.7212424 1.7249367 -1.2838341 -0.2815137 1.6260352 -4.044727 -4.7835827 -0.8221891 -2.6608677 1.2613403 3.4790938 -2.3884225 0.06412908 -0.61326504 1.0531675 4.7588935 -0.16522409 -1.5312512 -1.0188018 2.293151 -1.7501056 -0.33460706 -0.58479154 0.08551898 0.769611 -0.79821265 -0.4417755 0.67402434 -3.3122237 -1.4273187 2.9032264 0.51063955 -3.823309 1.5018364 2.2332625 2.2606955 2.5996587 0.514253 -3.269668 -0.54483294 3.363241 -1.1599916 1.2539024 -3.3148468 -0.044891868 0.28335285 -2.1597042 1.7392395 -3.72555 0.17158964 -0.057136774 1.180699 1.62972 3.1401205 0.10999079 -1.9474376 1.3078035 4.4624114 5.873313 -5.699297 -0.097120866 4.1720233 0.46111298 -0.71410334 -6.750543 -3.894247 -1.2662301 4.4762793 0.38232586 0.06684449 3.7076676 -1.6147174 2.2916503 -0.517707 1.9939744 -0.17592944 3.0811265 -2.4280865 1.0158079 -3.1784384 1.9087355 2.9234934 1.7632543 1.1662123	Monuron is a member of the class of phhenylureas that is urea in which one of the nitrogens is substituted by a p-chlorophenyl group while the other is substituted by two methyl groups. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a member of monochlorobenzenes and a member of phenylureas.
49867691	-0.22104977 3.8567371 -2.9391842 -0.8436849 -3.6498675 -5.321648 -1.2999265 -0.10480721 -0.20501561 1.287796 1.6891347 -5.327224 -1.5116278 2.5527368 -1.1756291 0.03904299 1.7213439 -0.9385737 -7.487007 4.247025 -4.3534184 -4.2143846 -3.6970534 -2.7184427 -3.8042479 0.82509905 0.22301185 4.6921926 -1.0423764 -3.1440659 0.77832985 -1.0468847 1.0830288 5.464166 5.4769554 1.4593375 -2.0455732 0.9786875 -1.186893 2.5667772 -3.5053065 1.8165095 1.3132653 0.25516537 -3.6543443 -0.30458695 1.6620612 0.6884738 -1.9372145 3.3250256 3.9662535 0.038631268 0.916486 1.340458 1.534893 2.0029113 0.71432734 1.9267385 -1.2852906 -2.65052 0.79308605 -3.4163687 1.8425622 5.1106195 -3.650086 1.1563737 3.1953037 2.725373 -0.6315923 0.7225944 -0.19308686 4.530534 -3.2040613 -1.777648 0.11955918 -3.1973913 -2.987739 4.1750097 2.1760538 4.0455065 -3.4050133 -3.0237288 -0.46828696 4.6428366 1.9666505 -4.04415 1.8915799 0.10956078 6.8648686 -2.9400496 -0.8206103 -2.728155 -1.4448261 2.3491952 -2.510777 3.2771711 0.3597209 -0.1993094 -2.5594985 -0.23365779 2.3358836 -2.0581567 -4.915465 -0.7036284 4.278081 -1.1919183 -2.937978 0.29262266 -3.0351086 3.4199457 -1.9134476 -2.343574 -1.0238332 -0.27658504 4.016059 -2.9694915 0.47606736 2.3595114 3.2686512 3.9047987 -0.5633902 0.074028686 -5.0335603 -0.28281885 1.7877622 -3.8788075 7.133186 4.5757422 -2.9472563 1.7282702 4.0146484 0.97781533 -5.5255513 2.6632714 7.305895 -0.71053404 2.3016665 1.347338 5.6652775 2.211608 -1.2863979 -0.49593255 0.049058557 2.9618068 5.478587 -2.6044378 -3.519312 5.443571 -2.284104 0.24154197 1.6110708 -0.72670704 -5.1688194 1.6777266 0.74882 0.013714105 6.341837 2.312997 3.335414 -3.1267555 -4.3401885 0.10209394 -4.5050354 -1.7805978 -1.3984791 -4.6944976 9.65963 2.2486126 -2.0378094 -1.9426689 -1.4745495 2.3984873 3.9113476 -0.5403613 -1.2190051 -1.3099389 3.3754861 5.1706104 -2.8462222 -1.4395639 -0.52948034 -0.07743023 -4.4378853 -0.13530947 3.3757265 -0.10783513 0.38061056 -0.1599058 2.423472 1.3415105 4.4329314 3.1596484 3.192914 -2.2527459 -0.5202391 2.0074983 2.4323912 0.9966657 0.56638014 0.27257663 0.3328351 -1.3185525 2.0815454 3.3311505 1.6964976 1.5143855 1.9828129 -1.1498312 1.6634061 2.7014449 3.5292878 0.30029583 -0.19497828 1.3704958 2.1039996 3.0320194 -1.3233228 -0.62938607 0.2564157 -0.40410125 1.4995841 -3.525534 -1.3698742 1.6245358 -4.168604 -2.8468475 -2.6651301 -0.60209584 -2.9361262 2.1528869 -0.22600129 1.6643583 0.04024268 0.8492533 1.1164734 0.52359575 1.6625535 0.671384 -0.8136333 -1.9916499 -2.5696886 -2.7017367 -1.8528563 0.8832775 0.077976234 -1.7875037 -0.23695496 -0.14035997 -2.9043844 -1.4093317 4.776603 1.933327 -0.8283969 3.9084518 -0.89874166 2.72844 2.7043908 -3.674874 0.09189159 0.7549082 -1.9768009 -1.947781 -2.8723073 0.24408774 -1.7917093 -0.7321447 2.8556693 0.74426734 3.5610447 -0.25593397 0.013679042 -0.94127285 -1.587636 1.3837847 5.4958715 0.10818278 -0.39567655 -2.1262977 -1.7809421 -2.1369107 -3.082216 -1.9456723 0.41569138 1.763127 3.1746252 -3.7878437 -3.1451776 1.1063815 3.2520185 0.97655517 2.8150058 -3.6441824 6.625686 -3.4896436 -0.95012796 -6.5883784 -0.30366707 -1.4388527 1.433656 2.4030778	(2S,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidinyl]-3-hydroxybutanoic acid is a piperidone that consists of 3-hydroxybutanoic acid substituted at position 2 by a 3-amino-6-hydroxy-2-oxopiperidin1-yl group. It is a member of piperidones, an aminopiperidine, a hydroxypiperidine and a monocarboxylic acid. It derives from a butyric acid.
16078938	2.0830474 12.042185 -2.680231 -2.0810268 4.921285 -11.865524 -10.586786 7.425282 4.9421906 7.172287 7.1838093 -10.864792 -4.9608016 11.087026 3.2073941 -4.1729817 2.2082636 -0.16497815 -19.4155 4.3087974 -7.8804207 -7.2435074 -16.405603 -7.1371813 -7.864363 4.926152 -2.4649045 7.037369 2.0406973 -7.4182343 5.771863 -1.7954983 4.833883 9.323705 13.661016 0.5719238 -1.067793 9.667865 2.1677055 -5.255625 -7.392476 -2.260437 -0.8134977 0.42290115 -9.4183235 -1.5767775 3.9148722 1.2425766 -2.0587318 8.565792 9.137125 -3.430248 7.485069 7.1088085 6.0869346 -3.9174893 -0.2199288 -0.48048222 -5.1576157 -5.0250187 1.866705 -6.5158095 3.5354605 8.880688 -3.4897525 -2.5107245 3.0579932 5.058593 -1.2137716 -0.8398402 0.98028386 -1.6571287 -6.286001 1.3380516 -0.598891 2.889234 -6.558602 7.299043 5.4341497 3.231399 -6.4945006 -6.8523293 2.4589024 8.33003 -2.499356 -1.2799026 6.9426894 0.68420106 8.324894 -7.6849403 -0.8793001 -1.3806989 2.178448 -3.1338134 -6.1541057 -2.585281 3.5201998 -3.784672 1.1920931 1.5009669 5.0438557 2.0739114 -11.536623 0.06575357 6.2719526 3.0248501 5.683145 3.277247 2.5033698 6.4364634 -6.9928074 2.206199 -1.8322564 -4.777657 14.927555 -6.706019 -2.0705626 2.6450431 14.2379675 11.136628 10.383365 0.97649825 -15.949255 -1.5338138 9.202405 -12.676413 16.97578 6.895621 -4.8370867 8.842892 2.6809509 1.986914 -10.113764 9.105053 18.493025 0.55907977 6.0506086 -1.0248368 13.876449 10.571091 2.7257879 -4.6738577 7.163037 10.139877 10.080109 -3.701299 -6.815649 17.162699 -17.503242 -1.2954795 9.057455 1.3360318 -11.8989525 0.9826432 -2.7701995 0.6462478 13.220347 8.454866 9.344507 -5.679329 -7.3871636 -2.3398428 -12.194547 -4.717112 7.1467323 -7.705609 18.532158 7.191577 -5.4436846 -1.4970256 1.8554423 -1.0520129 8.48569 -7.0707927 0.9542199 -1.0672915 8.341043 1.4440305 -1.9722161 0.5732257 -3.6628199 -0.9558607 -2.667967 -3.1408188 8.918608 0.9818817 2.0403178 -4.611436 4.864115 -2.1779706 11.958948 1.0691309 -5.170609 1.2279427 -6.276766 3.7439556 -3.2211025 -2.086261 4.790733 -1.5792696 1.5863522 -3.571122 4.49741 10.734787 5.0761585 -1.2499526 2.550075 -5.461005 5.8082814 3.6591284 -0.10217775 3.5475407 1.5706226 1.3777776 -0.15254076 7.414575 1.8722574 4.752385 1.3449913 -5.210177 0.8208898 -14.624212 -5.888829 4.068879 -9.150027 -5.782872 -2.7883759 -8.339435 1.0492926 -1.4000552 -3.5450354 2.8885655 -0.73698395 2.8548446 0.05390399 2.3873286 8.419159 1.8833611 -1.7601216 -1.3900336 2.1944373 -10.994615 -7.1079526 0.16375943 5.2188 -0.59863675 6.141345 -3.8353205 -4.037467 -1.8844187 11.14879 2.8681662 5.1827154 6.061859 1.8690261 4.950391 3.9701283 -15.255086 -6.781672 -5.6187077 -3.8017387 -4.591705 -1.9259554 2.9148505 -0.8364234 -3.4200919 1.7417716 1.1647184 6.963314 2.2154298 -1.0636775 2.4213722 5.5614877 2.0333781 15.628158 3.4855242 5.3477597 -2.3219252 -1.1431715 2.8472996 -1.1007074 -6.8937225 -0.4051102 0.9497999 7.1476035 -7.2610865 -6.073173 -5.517712 4.251814 -2.5977943 6.26084 -0.9729992 11.193439 -4.06922 3.8718028 -10.879874 2.336207 -0.95851487 1.4717406 1.7506284	8-(6-aminohexylamino)-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and a secondary amino compound. It derives from a 3',5'-cyclic AMP.
121596227	7.1888256 3.665938 -1.2507386 -1.90502 -2.2129567 -10.402813 -6.422976 0.952962 3.923296 9.397638 11.011426 -6.161031 -4.4424095 10.801712 5.1042113 -2.6966128 8.508186 -2.8992307 -12.00334 9.671286 -10.8721075 -8.52276 -8.619525 -2.2203643 -9.798825 -0.32877207 0.6470035 16.195545 -5.1177406 -3.4909523 -0.94437385 2.2562156 -3.1210382 8.316426 11.051469 -0.12587872 -3.150478 6.515789 -5.235197 -3.221243 -6.145719 3.0934846 13.3686075 3.9587617 -2.059533 -2.2168496 7.206019 -4.6891813 -5.330214 8.532687 6.5259857 -3.8382213 9.134055 0.64166147 0.8235338 8.953478 -3.9996798 7.6544275 -5.1956587 -0.8859782 8.130382 -6.2009425 -4.3018928 9.308301 -7.5355735 -1.5446306 2.5266044 3.6847425 5.4826627 -3.723285 -4.89289 -0.0726392 -2.4349124 -0.760244 2.1743894 -8.034612 -6.9070396 13.232442 7.1678476 8.093769 -2.2675893 -3.9053857 -1.839556 7.565405 1.5103704 -8.010723 0.8778438 -1.6624728 13.086743 -3.6621518 5.798004 -1.5221822 -8.023426 4.154483 -3.171327 4.54415 4.3719606 -2.2642052 -4.142761 0.1440992 -3.44961 -7.1348577 -10.736544 2.959793 6.9169283 4.4149494 -9.412336 -12.967434 -4.875995 8.002211 -15.707923 3.8090909 8.987937 -1.0118737 9.122397 -4.568934 0.3571104 0.09272365 4.381911 11.6954775 6.7414904 2.809853 -6.9590507 -8.196791 9.835946 -11.699556 12.471941 1.4933983 -3.6057425 8.31971 3.5205982 -0.5251418 -7.603181 5.5061774 5.9287667 2.5148535 12.306392 0.9697524 6.884373 8.290046 -8.646658 0.87128836 0.6410295 2.2519522 5.673288 -1.5565697 -7.3123903 9.592422 -3.5078866 -0.45086423 -0.36054683 -2.7332816 0.08316735 -3.5197043 6.05888 0.43600607 5.4266148 2.7087007 6.8277597 -1.7361175 -8.6811495 1.4507805 -9.926605 1.05322 -11.07017 -4.6720734 10.949145 0.7274474 -8.102364 -2.9481525 4.3240333 4.5947375 3.4424427 0.69236183 -3.3501592 -0.6929247 3.0224621 12.0188055 -0.7806068 2.166276 -3.4827843 13.157532 -7.405128 0.71057296 4.873113 1.9150004 0.6014623 -1.1249776 4.030392 3.513645 9.22276 9.683565 6.4814262 -3.094142 1.0280421 -0.7637839 8.011237 0.5736502 0.7913944 3.2698824 1.4404275 -3.9182403 10.181109 10.084834 7.3755484 8.793726 1.8292936 2.3522434 2.3614619 11.127742 -3.906609 -3.2421398 -8.922972 -4.8315372 2.0912862 2.8984842 1.9651711 -8.064616 -4.615193 0.613564 2.7969 -6.2375464 -6.337226 1.34455 3.482433 -10.323462 -2.970692 3.0538504 2.1192732 7.8399596 -1.5668955 2.5557606 5.9153624 2.5919402 1.6204813 3.596289 6.5989275 1.6428847 -3.7852569 -7.7904468 -4.2374277 -4.362766 -3.3201222 1.8709176 -6.1842833 0.9023694 3.900795 3.2339864 -3.7073326 -5.7311234 0.29311514 2.6067119 0.50264573 1.4539018 -3.0043898 7.9751377 4.669736 -7.922471 2.1784804 1.3131869 -4.8410215 1.7053185 -1.4905162 0.2567848 -5.4296365 -8.196154 -1.0903156 0.23087992 5.608354 3.419307 -1.769302 -3.3369186 -3.6396601 10.711736 13.092001 -1.5922074 -0.10667671 -6.160282 1.2497877 -8.599563 -9.719962 -6.8201833 -1.7264978 3.7865362 5.386806 -11.998101 -7.301822 -4.152988 13.276062 4.7880435 7.189045 -4.674906 15.304107 -1.0874112 -2.1565557 -11.189344 -0.8829372 -3.3462958 5.1136627 6.0731215	5alpha-androstane-3beta,17alpha-diol disulfate(2-) is a 5alpha-androstan-3beta,17alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3beta,17alpha-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17alpha-diol disulfate.
16737097	-0.63192344 4.9904904 -3.2689447 -1.3395056 -3.0606477 -7.1405163 -5.7427835 0.5685164 0.29725906 1.7953131 11.280724 -9.147428 1.2937466 14.818462 6.098377 -1.9374385 8.616687 0.36876544 -15.152031 5.5910807 -1.5060176 -7.6578665 0.08433271 -4.0805464 -3.2015557 -1.603194 1.9166247 12.22188 -2.4505458 -2.3182647 0.77902836 -2.3837686 4.5491924 5.4885607 6.847072 5.295141 1.84834 1.9766332 1.9609928 -2.858108 0.22694072 -0.0043420047 -3.1651945 -7.6114435 3.37162 -2.5867243 7.1239333 -6.7036147 3.4887223 4.571099 6.8984137 -1.1849227 4.541626 5.0454817 -0.3015204 3.8488686 -8.120347 -2.822831 -2.78233 -2.9162364 -1.7388422 -2.8771577 -3.5650702 4.6300073 -1.0106299 -0.9992682 4.1477566 5.25033 0.9079745 0.66458654 5.141416 -3.3124778 -2.0676033 0.21769041 -1.7767634 -4.606881 -9.841384 14.283097 9.414797 9.467125 -2.116713 -5.6904006 0.16528024 1.8583868 1.159963 -2.468021 -3.7992253 -4.896541 10.991382 -4.451435 -2.3761234 -2.7459302 1.5055476 -0.6241374 0.057906 1.8636773 2.8294582 1.3084877 -2.7946208 -0.51247084 3.8043904 -10.163849 -9.218257 -2.5968647 3.0707126 3.7529335 0.0862434 -3.16467 3.3718777 -2.8448136 -5.077948 -0.28277707 -3.8185997 -2.4403179 5.9760623 -3.5831084 -2.7849445 -0.7475868 4.552298 8.026092 6.525666 0.42216128 -2.767614 -2.9849215 7.4822497 -10.023372 8.264162 3.724099 -7.87849 3.5040684 2.326982 0.7084732 -9.147025 1.8271157 11.499298 4.2697716 0.8450556 -3.1240149 4.9669704 10.051371 -2.1456776 -2.011068 -2.3385386 5.4837923 9.487041 -7.367407 -2.8916597 3.1590402 -7.2528286 -2.2972684 5.937407 -1.9867662 -16.060743 4.033668 -1.9542733 1.1520627 5.835306 2.160242 1.4669158 -7.054908 -6.470437 5.174342 0.43701282 -3.6056225 10.310886 -3.1716838 11.337568 7.8123293 -3.0693324 -5.531178 -0.4840483 6.7236953 5.701162 -2.6294477 -1.5645158 0.5976007 4.902369 1.5486599 -0.99776053 4.023907 1.6315503 -1.8326048 -9.444882 -5.635221 2.455838 -4.0861235 -6.4301167 2.3995833 2.3328056 1.1795136 2.4183724 2.5277781 2.2553601 1.3321187 -3.5066044 1.3796729 4.952841 -5.048655 0.718291 0.9744825 2.5573497 -5.4649568 1.7175663 4.3646026 0.1593104 -0.6683027 -0.587339 -3.856309 5.6577015 0.73668844 -1.4508162 5.9602184 1.6301746 -3.5402079 2.2805784 -0.2252227 2.799681 2.8082976 -1.1847737 -2.465481 1.6493905 -5.6206117 -4.6944156 1.0574213 -4.5630035 -2.089897 5.224261 -5.0172324 2.3382041 -3.3226967 5.8321404 7.3314614 4.647271 -1.5048202 -1.8711886 -2.268215 -2.3028712 -1.5471771 -1.9353924 -5.500737 -2.0104337 -7.5196967 -5.515781 -1.5620251 3.6454895 0.4688952 1.5991156 0.79566103 -2.3823624 0.7823279 1.1281648 6.6689425 3.799394 1.9990712 -1.692036 -2.5099676 4.7764297 -6.4358444 0.27965668 -5.378987 0.22401889 -7.548801 -5.1126304 1.3338159 -7.0544486 2.6717253 2.697512 1.548414 2.4467854 5.1682024 3.4570894 -4.399886 0.8749164 8.674425 6.887032 0.5664632 6.1383424 6.676392 3.4543173 -2.0681021 -14.591439 -2.217805 -7.8461027 8.459949 7.257059 -4.577468 1.10106 0.27840048 7.6846476 3.537657 0.08197668 0.5768955 8.336583 -0.77542424 2.701023 -4.0876145 2.059663 -1.4657142 2.3747778 4.7519603	Cyathusal B is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 6, 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a polyketide and a polyphenol.
3955	-0.024914563 10.113363 -2.845167 -4.7329516 -0.43532845 -7.1885214 -12.03174 4.7091417 -10.090143 7.3852615 9.396818 -6.82963 0.90289056 9.191759 4.126023 -1.8854425 8.043142 1.4184709 -13.061036 6.9953327 -8.718905 -1.0693867 -3.6791105 -10.49418 -1.5400482 -0.77940786 -2.1820407 12.744335 -2.7632208 -9.805663 -2.1615512 -0.5907747 2.1346798 6.680507 2.2067053 4.2519536 6.1618323 6.4161196 -1.9372895 -0.66057307 -7.5243983 1.4299889 9.954126 -5.7448306 -5.893502 -3.1831741 10.144732 -8.090735 -3.2903512 1.622273 9.828825 -1.1158848 5.912804 -0.2188001 -4.541544 2.90824 -4.3410964 -4.6383185 -7.9806924 0.042978935 1.6450498 -0.2917776 -0.045174208 10.527445 -2.597476 4.46571 -2.914284 -2.506287 -0.9922269 3.3700006 -2.8805382 4.6256537 -3.8279033 2.8995352 -0.39786306 -1.1079018 0.7163354 10.372108 9.034578 9.51007 1.598186 -4.4657965 2.9885037 2.8893187 -1.2234583 -5.791641 6.16325 -2.6799815 13.924945 -2.0217764 0.5413788 -9.550994 -3.2163358 2.6452827 -0.54942197 4.575262 -5.16281 -0.14422074 -9.2693815 1.4736893 -3.4376295 -5.480145 -6.109994 -2.5284655 2.9992914 5.0272923 -0.3970906 -6.551388 0.35997006 5.601348 -5.098985 -5.876812 -6.809084 -5.872795 9.833118 -5.652584 4.0919466 3.486357 -1.0308095 7.872574 -0.5302297 -1.4178177 -7.3388805 -0.20055103 10.344023 -11.363068 6.849829 9.047307 3.4566083 4.67782 8.474273 -2.259418 -15.980148 6.208865 8.493541 5.7923403 -2.3957894 -5.629127 1.7400442 2.9311316 -4.881602 2.0718098 3.2106657 5.398348 11.928311 -10.028664 -4.55268 4.8082256 -9.0416565 3.3957143 10.761636 -10.266564 -12.56897 4.772954 -1.7672464 -0.9916667 2.50007 0.0059576035 3.3343077 -9.0711 -0.77780247 -2.1080291 -11.25689 -3.578414 1.0662215 -4.174091 19.084557 7.791066 -4.8716173 -4.0322394 -1.0772521 -1.2445132 8.614136 -0.64183545 6.861562 -7.9959316 5.751637 -0.29747894 -13.726554 -0.41328913 10.868445 0.79511476 -8.640886 -0.14596115 7.677207 2.2901113 -10.762232 6.4401956 -5.4655533 0.018162496 13.825821 -2.230903 0.88912946 -5.585786 -4.797953 -2.8407753 6.410318 -1.7500098 -0.668899 2.6367512 4.4068727 -12.3648 3.493733 3.0040762 4.1418447 2.4583125 3.0247822 -3.3165445 7.149719 6.094685 -0.94239956 9.238821 3.0722976 -0.09497935 9.965474 1.5786214 -4.6217036 2.47024 -0.96640265 -0.61694115 7.528605 -13.137522 -9.200709 -6.6616616 -10.395353 -1.6483355 6.0363092 -3.4633 2.7424371 -0.6040546 2.9988732 10.822371 5.379258 -1.9555907 -2.377277 2.977938 -4.442956 0.8369845 -0.21363343 -3.6365366 0.1294626 -7.608644 -6.347655 1.5038128 -7.480822 -4.445605 4.0015016 2.076017 -10.736216 3.043841 5.553967 9.175915 9.113087 -0.29068473 -7.353176 1.5738508 6.625569 -6.7473907 1.4606909 -9.198918 -4.568542 0.66541684 -9.372298 3.452162 -8.684909 -4.198707 -2.685631 -0.9314116 3.0254378 7.144043 1.24868 -4.071019 0.3288652 13.153467 16.700218 -9.689 -1.1417462 8.783308 -4.6726065 -4.2017407 -15.918172 -11.816296 -10.177686 8.20017 1.7758667 -3.2151487 5.1128364 -3.1467655 6.61088 1.4188724 2.826196 1.6928942 12.074052 -3.9424844 2.612784 -8.763075 3.4876199 3.593645 2.9216137 5.592239	Loperamide is a synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has a role as a mu-opioid receptor agonist, an antidiarrhoeal drug and an anticoronaviral agent. It is a member of piperidines, a monocarboxylic acid amide, a member of monochlorobenzenes and a tertiary alcohol. It is a conjugate base of a loperamide(1+).
25085695	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Argon-39 atom is a trace radioisotope of argon with atomic mass of 38.964313 and a half-life of 269 years. It has a role as an isotopic tracer.
78294	4.182623 4.511992 2.4017348 -9.508698 3.5999641 -4.652353 -3.8053308 8.284413 -7.861474 4.476018 7.006572 -11.393457 1.8912842 -5.5426216 -3.308385 -5.9547505 -2.4801168 8.31785 -11.19198 -2.461523 -6.879036 -3.9740927 1.5746632 -18.068134 -2.6707187 10.458659 0.025256831 10.906942 -8.542449 -6.6227922 1.8346106 -6.823246 -1.2689658 7.4211607 8.3684435 7.178959 -7.7502556 20.19178 -3.2756884 10.245235 -3.5716052 -12.608885 -0.4491077 -3.2467806 -13.299581 -1.1926073 -4.1846366 4.6752725 -0.25769794 9.072129 9.55024 4.9415517 7.4626045 7.6252856 5.78264 -10.594191 2.6613832 -3.208969 1.2615073 -3.5698187 -3.502914 -15.057103 0.76340723 17.402775 9.972587 0.95919406 -2.242816 -2.699316 4.710292 -2.072013 -1.1874003 -4.2494984 -5.948572 8.961936 -2.6982098 0.63387144 -0.67983747 8.302485 1.1430582 1.0686469 -9.532701 -2.3410575 0.683076 9.438619 2.9211795 -0.012330111 4.8018684 4.3197637 17.008003 -8.571643 4.267328 10.349668 7.774908 -1.7782187 1.5237968 -2.2990122 2.7132182 -1.0225431 8.990858 11.340371 7.3160048 6.8399587 -6.184525 -0.13897336 -13.500848 8.291149 3.7864468 1.6330932 4.765578 13.503895 -6.119654 9.322673 -10.846876 -1.9861265 1.6822325 -0.8930645 -1.1780847 5.305897 8.27403 12.905505 15.913028 5.433999 -10.001282 -1.2989966 4.7108 -20.158932 9.161629 13.401676 3.5595944 8.738568 16.426304 -10.920326 -5.0169578 6.440922 8.974693 -2.4779978 7.2285013 5.2029905 17.582878 -0.86374354 -10.194237 2.503248 -0.5214783 6.006114 14.7673 -20.525528 -7.5998845 15.049396 -10.924143 2.6986408 4.738292 0.31636852 -7.9279165 3.8905616 -8.715608 5.720845 8.406943 14.573335 20.271029 -0.5644029 -13.734752 2.619344 -8.868024 -10.299304 11.043635 2.2492168 7.7230654 13.818089 -6.736755 10.715893 6.9289265 12.652971 -2.7273934 1.7043672 -3.6512256 -1.1844851 18.53666 6.9746356 -18.094627 -18.599392 1.7593277 2.2805998 -6.2209897 1.7489605 10.090883 6.559583 -2.9000218 1.337019 7.068492 12.787939 2.4892964 17.582972 -4.6502523 0.05597855 -0.996611 0.99563503 0.7844974 10.428393 7.6449986 2.9852047 -10.495853 -1.8794104 4.3754997 5.2952127 1.9248453 -11.513177 1.0541477 1.0575047 -0.9365939 1.6186442 -7.326131 -2.0862744 8.451721 -13.803886 0.6110295 -1.2337077 -10.522921 -2.7334645 11.731957 -4.5631485 -4.97644 8.256607 -8.03178 6.371121 -25.575361 3.4030883 -6.6951327 -0.15517241 -9.364 10.083724 -0.18183817 2.5766866 -8.038975 -6.949179 0.47800067 1.9929206 16.316137 0.9097276 -5.7206635 2.457275 -1.1340119 -4.580982 5.530886 -3.1876438 4.037668 4.8957453 5.2339754 -3.558037 -5.55511 10.131615 7.6735897 -2.2302997 -1.8604094 2.0418448 1.9318707 -4.1516404 7.633426 -10.642178 -9.830855 -6.785366 2.2389965 -7.7555933 -1.1830372 -7.198654 8.916878 -0.57646096 -0.40880835 -10.398749 9.948793 -3.8144808 -7.80938 -6.4985557 2.9225667 3.6421833 0.05325748 14.958281 -6.6583447 -6.735143 10.781509 -6.0427685 -7.485079 -2.4887981 -4.8565516 -4.1624804 11.671681 6.223431 3.3492136 -1.7586429 8.538826 8.187827 11.559075 4.3613305 8.184994 0.63465214 6.032066 -10.291948 8.618136 -1.1564255 5.6664047 7.801147	Myristyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of tetradecan-1-ol. It has a role as a bacterial metabolite and a fungal xenobiotic metabolite. It is a hexadecanoate ester and a wax ester. It derives from a tetradecan-1-ol.
86289735	2.6797855 6.004745 -1.9389889 -3.1144958 -0.8148146 -7.468487 -6.0742784 1.8326144 -1.0891864 6.391293 0.8842739 -5.0119457 -3.5300589 6.20691 1.9256946 -0.88962555 2.1184957 -0.39205465 -9.246307 5.1506844 -8.062815 -9.993712 -4.761989 -4.531302 -3.8143623 4.1031404 1.9622155 8.871742 -0.71393096 -6.6583786 0.6071954 -4.335096 -2.9640725 4.94012 7.815004 1.1591558 -0.82078236 6.93631 -4.993778 2.437426 -4.1429386 0.95144516 5.4308906 -0.82254064 -3.5792882 -3.2248983 0.1666909 0.0008608997 -0.36280376 7.64712 6.3525906 -0.36001316 6.61351 -0.25472754 4.1319404 0.93918115 1.7720029 2.1931353 -2.250775 -1.0224432 4.8504252 -7.022414 1.4131124 6.621985 0.059980765 -1.6905484 2.6249533 3.051009 1.8540564 -3.1968393 -0.4523658 5.18708 -6.792093 0.42467028 -0.8650986 -2.6281593 -3.158733 5.599488 2.9968078 5.4957786 -5.076768 -1.835105 2.3052557 3.9350123 3.5527618 -6.353023 4.933598 -0.534916 8.784261 -2.7172983 -0.21530707 1.6588039 0.49999246 -0.19831176 -1.7802448 3.8207905 -2.341351 0.84628874 -2.4792185 -1.7384882 2.961739 -3.8041909 -7.0656447 -3.2889884 4.0141377 0.8265858 -3.4277802 -2.5028462 -2.5671833 5.037929 -4.7271194 -1.7123151 -3.7974324 -0.10815975 5.536934 -3.8185067 1.907789 2.6905959 4.501104 3.9395344 5.290668 0.5818702 -4.473788 -1.2930206 4.3422174 -8.888042 9.60873 6.593135 -5.289801 3.7833107 8.238817 0.9277006 -7.776079 4.050222 8.028106 0.19234177 1.3815687 1.8304139 8.167944 3.5974123 -3.9810386 -1.9374555 -2.1621423 4.397853 6.450767 -5.9646206 -1.1675982 4.4788337 -5.4476194 2.5178006 1.189133 -1.8130618 -9.365293 2.2545662 -0.4844149 -0.825441 7.698025 5.322904 6.6309304 -3.0642107 -8.332255 1.8332546 -3.1417725 -4.665288 1.4176162 -3.0535927 7.992905 2.6496172 -5.836045 1.4595922 -0.011303276 6.6600533 2.1753657 1.1393147 -1.3645006 -1.9991652 3.847221 6.7126327 -2.7079773 -4.874994 2.5839143 2.7240033 -6.395944 -1.2659253 4.1399465 -2.261583 -5.8333564 2.6938398 4.0318 5.865418 5.3539243 7.1755724 -0.8917411 0.06408769 -0.7071495 1.4247106 3.6174314 2.586085 2.1431842 2.6105416 -0.49021202 -3.847212 2.6401992 5.6875625 2.7817392 -0.010088943 1.0909492 -2.084158 2.545917 3.6314783 1.5119 1.05639 0.429026 -4.1184473 -0.8797635 1.0689262 -3.4084759 -3.1500506 0.6588346 -5.80377 1.409307 -2.0527513 -1.1254303 3.2256007 -8.229355 -3.872982 -4.153289 1.7981911 -2.2837903 3.0575001 1.576492 2.739647 2.2779367 -4.5245934 2.8376698 -0.5767537 6.962968 -0.32752877 -3.8443007 -5.010543 -1.8562889 -1.3330408 -1.8010157 -1.1293601 3.6652749 -0.6885118 -1.5743152 1.0080001 -4.033238 -3.5560336 5.573741 4.4789696 -2.2248387 5.4970956 0.64821404 1.0712192 7.9058833 -4.722491 -1.990376 0.38212404 -2.0105152 -2.0517173 -2.48576 -2.9078414 -2.8185077 0.6855666 1.310383 -4.176793 4.7846217 -0.16247894 -0.95309484 -1.3398473 -2.1830065 1.296792 6.1379695 -0.22394286 0.25088987 -2.6228273 0.19358331 -2.7209916 -6.373601 -1.3581611 0.7286603 2.4676597 5.345306 -4.3322315 -4.0970592 -0.44746658 5.376654 1.3680775 0.6780924 -0.588371 9.32648 -3.7281168 -2.3245916 -10.683903 2.6517467 -1.8282305 0.53720427 6.72407	Monacolin L carboxylate is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin L acid.
70789028	4.4670506 13.150299 5.427891 -12.298867 4.8136187 -18.915554 -2.3850808 10.086011 -2.8076525 6.70021 9.507576 -16.819796 -3.6016808 -0.84196734 -1.2330472 -7.026362 -0.9672296 4.379755 -25.852707 4.610128 -14.870999 -15.215082 -4.860673 -22.745684 -9.720359 15.161072 2.8524425 14.239753 -8.487252 -12.277555 2.1641293 -8.466439 -0.24902803 14.662248 19.481728 9.600186 -9.365989 26.290667 -3.7525363 12.439588 -11.020287 -13.985019 -2.9167461 -4.69456 -18.725931 0.7704425 -3.6910012 8.372891 -2.52708 19.158258 16.986935 5.080295 14.39619 8.825769 17.083376 -11.666487 2.173996 2.436644 -2.645841 -6.6501217 0.58026683 -21.70856 5.7926755 22.757458 6.632779 1.5139607 1.3255881 -0.4603268 3.5311453 -6.478846 -0.58988076 -0.21814203 -13.059666 11.566496 -3.366133 -1.1198215 -9.773138 13.369089 1.6599462 3.3988292 -14.946304 -8.741603 -1.6887476 12.032149 4.7944126 -2.0593898 12.690936 7.397913 23.087116 -9.80499 3.7526207 8.736763 7.9758816 -0.8876507 0.589174 -0.9534029 8.6676855 1.185223 9.433514 11.079813 13.824042 9.618849 -14.671923 -1.8817886 -8.715508 7.173222 2.1095252 4.8122087 6.7272053 16.994537 -13.266345 9.681885 -10.729041 -2.7647343 10.457953 -5.903923 -4.400477 8.300025 15.355364 18.14616 23.290667 7.1623797 -20.467009 -2.3421645 8.237861 -30.330137 19.185545 22.54647 -3.554376 14.856344 18.572577 -7.0785804 -11.956092 13.836126 21.816072 -3.0154774 10.88182 1.6387683 29.11638 4.0197716 -12.753721 1.3728107 2.8301249 9.640536 28.596312 -26.254728 -10.537895 25.182045 -19.076813 3.5637357 11.50181 2.3303316 -16.531633 5.877919 -8.390307 8.1617775 19.441933 21.431679 31.586302 -4.1377773 -23.20604 4.7657957 -15.0250435 -12.248934 14.7837105 -0.33111465 23.412584 16.311424 -13.845136 11.091459 11.361961 21.60672 1.455821 -0.54761606 -5.265696 -1.164393 28.064238 14.976557 -19.986155 -22.176893 -3.0933416 3.2066293 -12.382524 3.1835065 12.268676 5.011935 0.95335186 -2.980434 9.92226 13.850702 7.436805 23.99027 -3.5358026 0.29732934 -1.6537166 5.388592 1.988154 12.030641 6.558408 1.890243 -11.248601 -2.990815 9.114363 12.068492 6.001143 -10.745381 0.11475489 2.3406448 2.4356048 6.9959693 -4.3489957 -2.8905494 4.1929803 -13.585581 -3.3696918 3.310923 -13.631507 -0.8352411 17.909317 -8.916825 -6.9915705 6.3883314 -7.9158707 11.4150715 -29.287352 -3.2809944 -12.045184 0.8053654 -8.741709 13.000024 0.12237933 4.468667 -9.497115 -5.5098825 0.64443773 0.12674895 23.621754 0.52939224 -11.20702 0.38444686 -2.4067385 -6.1772995 4.6574483 -5.5644526 12.71076 6.309824 3.5185702 -7.677494 -6.3202934 10.122468 10.976658 -0.1398644 -3.7760913 7.496973 5.6739297 0.044614196 8.609969 -19.080326 -13.47572 -3.8053105 0.2878937 -10.621748 0.53977203 -7.046983 11.827338 -1.747633 4.191637 -8.582671 16.985254 -6.861879 -7.8667035 -4.550485 2.8068209 1.5771654 10.227137 24.387081 -7.7255597 -12.717865 14.733752 -2.8878703 -4.7115464 -5.221859 -5.3939147 -4.1275654 20.085537 1.8885319 0.33617872 -4.263817 14.144515 9.253838 15.832038 0.82347053 18.528896 -2.7298388 6.8052278 -19.070501 5.7470756 -1.3351849 11.777779 10.5770445	Ins-1-P-Cer(d18:0/16:0)(1-) is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-). It derives from a N-hexadecanoylsphinganine.
50993750	-2.3981879 3.9750328 -3.202013 -3.9320793 1.2251506 -6.741257 -6.1892548 3.7333689 -1.6938324 1.5488333 5.0515614 -7.7201824 2.1949556 11.062977 4.978288 -1.0424064 4.4472756 2.3564713 -9.557311 3.7600856 -2.8276334 -4.883786 -2.2931154 -6.800352 1.7663829 -1.6809071 -0.96051687 8.488578 -2.827066 -2.0617208 0.29293722 -2.1727116 3.87316 2.6695478 0.34195435 4.380118 1.4783126 1.6147366 0.15249738 -1.7814219 -2.672997 1.3399154 3.1959798 -5.0399966 -0.51308084 -3.6580203 8.577269 -3.9479306 -0.26286075 5.377132 7.001861 0.37883747 2.9288766 4.1617045 -3.1966505 0.6222123 -5.6280227 -5.1093645 -2.6924894 -0.25300497 -2.9438171 -2.6372385 -3.1269042 1.8808773 0.038892046 1.3191807 0.48470265 1.2243294 -2.5556705 5.2974877 2.2134764 -0.42729574 0.5651313 1.0977612 -1.8092692 -3.758535 -5.6660585 10.123634 7.9071946 6.9683423 1.5315841 -4.2878737 2.479213 0.12183352 -0.82233787 -1.7786673 2.6371505 -2.9698982 10.777629 -4.952815 -1.7668686 -6.665801 -0.72114205 -0.9133626 -0.46421242 1.4514749 1.139167 0.5431806 -6.7777734 0.36767402 -0.32578728 -6.444862 -8.681251 -3.5073955 6.627237 1.627137 -0.5065486 -4.136325 1.8234075 -0.15211913 -4.360075 -2.9643445 -3.2367527 -1.9964267 7.9669747 -4.168278 2.5757923 -1.7873478 2.8864415 7.0462933 1.9457195 0.029173743 -6.591409 -1.8463931 8.117004 -7.192037 4.468769 6.7797704 -1.2185737 1.8034626 4.067123 1.7783811 -7.3690825 -1.2146833 9.788786 5.5113587 -1.3010558 -3.44837 4.292672 5.9329615 -2.3545322 -0.5717056 -0.5107132 4.6370964 8.800299 -6.539212 -1.4431579 1.0870802 -7.272824 0.7080547 9.120384 -4.5622516 -13.978549 2.020237 -3.2311187 1.4427048 5.752362 1.1945232 -1.0825875 -7.2430086 -1.9530277 0.8349361 -2.4379938 -3.9271238 6.2808022 -3.0269876 12.012766 2.8000631 -1.8249198 -4.88679 -0.8995688 0.50312793 7.8416443 -2.0108993 1.0239933 -2.4156175 3.9469843 0.08594865 -5.2405405 3.7308455 5.3541036 -1.6754714 -8.837686 -3.952949 3.4230075 -1.2955657 -5.436639 3.5828922 -0.9938721 1.3632344 7.2991867 -0.899036 0.46621835 -0.71495605 -6.9671803 -1.0492942 4.1767383 -1.0858186 -0.7618578 -1.4379075 0.5593636 -10.641608 1.4000033 3.1315768 0.6201695 0.8631308 0.024767205 -2.6771479 6.705511 2.7837102 -0.012572363 6.779603 1.9724891 -0.40054828 3.4416163 1.5545759 -2.5325456 2.8354254 -0.78095984 -3.4644458 2.7967868 -9.318286 -6.0025983 -1.9833893 -6.8017654 -1.2052569 7.683648 -3.3990588 0.6995399 -5.4201446 3.1247156 7.4809217 3.9863384 -2.7496166 -2.8128128 0.6560242 -2.6632135 1.1800728 1.0412555 -2.1004393 -0.6703511 -7.200495 -5.82428 0.8335107 1.3408103 -4.113066 3.934216 -0.033147104 -3.4670563 1.5724361 3.0472867 7.0474977 2.444709 0.8312491 -3.7838895 -0.49145138 4.013032 -5.9575233 0.28464884 -6.6690345 -0.7948257 -5.514343 -5.9473953 3.9525998 -8.217177 -0.9440126 -1.150889 1.8600886 0.99777234 5.2236805 2.5312176 -1.4761548 -0.31663406 10.731759 9.796667 -3.8153605 3.5588834 5.6467905 0.411298 -1.2902099 -9.612603 -7.7913623 -4.995982 7.061711 5.3006554 -5.070267 2.4706194 -0.5860591 7.228652 0.7215149 0.7581379 2.254443 7.362201 -0.858497 3.0130157 -5.774042 4.3281584 -2.6005096 0.9829379 5.2273555	Eutypoid C is a butenolide that is furan-2(5H)-one substituted by a 3,4-dihydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.
6917698	-0.13729781 6.392861 -3.4229593 -4.5759697 3.4272804 -7.438015 -11.462472 2.9013703 -3.21906 2.021781 7.6533003 -9.312129 -2.0528297 10.736341 2.6747174 -0.7809494 5.8711753 0.124267116 -14.991737 9.487627 -7.5303407 -4.9016595 -2.938193 -10.960667 -2.3383844 0.51015395 -0.19219336 12.082861 -2.3890562 -4.84593 2.1056254 -1.2953863 4.3197236 9.258863 2.684441 5.370893 2.5995042 7.418709 -1.5028574 -2.7996783 -6.162455 2.84824 2.6971593 -4.9043365 -2.4078705 -5.682303 7.721705 -7.7032604 0.646576 5.522948 8.437801 -1.0103786 6.362512 2.4522338 -1.1552281 0.3434887 -3.1975532 -4.2309904 -7.237017 -3.2249744 1.0145228 -2.2584698 -1.0473106 7.4758906 -1.6072112 -0.25390428 1.7090311 0.47097173 0.019091874 4.3680735 0.4287152 2.5838265 -3.6289046 1.5867088 -3.2435632 -1.8493121 -5.6369557 11.85047 11.060514 10.389587 -2.764108 -7.813419 -0.29661074 1.9021904 2.227229 -6.2599163 0.41732755 -0.6895325 16.398506 -3.7712424 -4.170438 -5.178856 0.68261445 2.16278 -0.21474838 3.1835546 0.14783117 -2.2597563 -5.158471 1.8002223 1.639438 -5.4695053 -9.626258 -3.8069491 3.7311378 4.6821203 0.5438077 -7.749685 -0.09927992 7.2499766 -5.513099 -3.3261082 -5.6793385 -0.8724267 10.697911 -6.320497 2.8517914 4.3739448 2.1903687 6.8823004 4.976122 -3.299025 -8.057661 -0.18349198 8.556031 -11.918781 12.014574 7.9078207 -2.931054 5.1095514 8.829068 -0.78501683 -14.145658 9.33934 11.991656 4.606938 0.016651317 -1.8923839 5.916898 6.9935594 -3.1283264 -0.916876 -0.72468823 3.2179585 11.582329 -11.211761 -4.553953 8.625211 -8.939328 3.198715 9.093779 -2.8620749 -9.856361 2.4341865 -2.0936923 2.4165587 10.019418 3.2964313 5.283277 -8.187444 -8.411426 -4.005543 -9.258493 -2.709217 6.609365 -7.896482 16.69452 7.6060963 -6.934973 -2.4184027 0.7373681 -0.3125543 10.385246 -2.560623 5.032964 -4.6308346 6.319876 3.3172653 -7.91486 -1.3966135 7.8196783 1.8620678 -5.9458795 -3.0930226 8.073419 0.08519702 -6.203786 2.3952308 1.3136854 3.9566214 9.622075 -1.6691722 0.24743187 -2.1417933 -6.0415688 -1.7260101 1.239827 -2.3478644 0.57960474 1.4634516 2.086988 -8.173281 2.9737294 4.4271264 2.273849 1.944504 -0.61114216 -1.2855674 5.337946 4.7755513 -3.5579422 5.3310966 2.481335 0.081698574 6.4575977 2.8781333 -3.7630818 1.4086812 -3.323057 -2.296286 6.85925 -10.159459 -9.877572 -2.000721 -9.587303 -2.5031443 4.0062394 -4.0093946 1.2155399 -1.1321222 2.1638203 9.880316 0.87719595 -3.4827487 -1.4453502 3.9808204 1.5917909 2.1532502 0.12037928 -0.4578306 1.6107644 -6.649176 -3.1502287 1.8257128 -1.2890202 -3.2351358 6.35293 1.0291673 -6.47437 1.6560564 4.506431 5.890702 8.592821 -0.00470923 -7.243097 1.3996605 4.3565373 -9.042622 1.3925515 -7.961361 -2.7402196 -3.6306055 -5.7208433 3.5696619 -5.441514 -3.0908887 -3.4602501 1.4956018 2.6520283 4.7456326 1.7323081 -3.4506938 2.4433813 6.73961 15.53221 -6.3532295 0.53087723 1.1844976 -0.62743235 -0.7558936 -11.187908 -8.479259 -6.8992195 6.1936417 5.3255205 -4.226772 4.726019 -2.6475956 4.5229483 -2.848936 3.2645202 -0.0938615 12.4022665 -5.246115 4.712939 -9.5863495 1.0031478 1.5584793 1.0091233 8.080674	Cisapride is the amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere. It has a role as a serotonergic agonist, an anti-ulcer drug and a gastrointestinal drug. It is a member of piperidines, a member of benzamides, a member of monochlorobenzenes, a substituted aniline, an organofluorine compound and an aromatic ether.
97165	-2.2292652 4.4198947 0.03933373 -0.97962624 -2.116043 -5.96027 -0.7795387 0.3878273 2.7742732 1.1025274 0.051730335 -2.3290138 -2.827359 2.8894064 0.07383937 0.16167715 2.0333097 -1.1190981 -8.960734 3.5506814 -2.6319487 -5.49083 -3.1716754 -2.1907442 -2.533619 1.4082733 1.4682614 3.3919115 0.47025174 -2.2234654 2.1007333 -3.0869534 0.95568657 3.31209 5.404898 1.472275 -1.192033 2.60771 -0.97145283 0.298176 -3.4391475 1.2133235 -0.14264531 -0.94129676 -1.6979197 -1.7260699 0.21352434 2.4787722 -1.1714126 6.688748 2.8589365 -0.362225 3.22971 0.6067437 2.467892 0.603481 -0.6202734 2.916073 -0.67965394 -0.8564409 1.1060216 -3.025599 0.8500134 3.1363876 -1.7028123 -0.55671227 3.869769 2.961919 -0.04124154 -1.3796715 -0.51653695 1.888353 -2.0945225 0.5147944 0.30938953 -1.6509278 -3.7682042 5.2025876 0.81278735 1.7565007 -2.5204794 -2.4467955 0.4500329 0.7085575 2.148025 -1.8599927 3.559354 0.67057145 5.1684504 -1.6796559 0.034031264 -1.5230854 -0.7029836 0.54695594 -0.6491038 0.7160652 1.9981545 1.9452896 -0.72553575 -1.157849 2.73716 -1.1151286 -5.0405297 -1.239501 3.618683 0.5172213 -0.94353604 2.8087165 0.21774197 0.64400625 -2.6412585 -0.18390717 0.30754066 -1.6722269 5.3827257 -2.821472 -2.6001554 1.3676555 3.454286 2.6082368 2.1454513 0.88484555 -5.5283337 -1.9900628 1.9711269 -4.914217 5.013867 3.9987001 -3.910519 2.6602654 1.2127129 2.1201258 -4.218234 3.6245964 8.091419 0.90335995 1.8670135 -0.3584255 5.8125196 4.101461 -2.0408971 -0.42386594 0.84490055 2.5588188 6.6902776 -3.559252 -1.8464319 4.534026 -3.7719693 -0.47068638 2.9748948 0.68719685 -6.02623 1.9428174 0.1947011 0.7549371 7.3667016 2.7499042 4.571197 -2.6333318 -4.6059365 0.31791195 -2.6943755 -1.0499535 1.9109772 -0.6381086 9.101195 1.344305 -3.157332 -0.6783275 1.4067969 3.3725507 3.5251832 -1.4388287 -2.0173593 0.044027343 4.693899 5.112151 -1.2846501 0.6051526 -3.103247 -1.1155369 -4.6222258 0.4294904 0.8456985 -1.2770818 2.1011167 -0.4916482 2.6824975 0.3886392 1.8096896 2.535419 0.9376505 2.186935 0.224599 2.5611815 2.53867 0.7154824 0.5694059 0.76399857 0.08612585 -1.1186572 2.1311386 4.8671656 1.8644475 0.19180477 -0.38699472 -1.7789656 0.67638916 1.7726341 2.7788048 0.07592486 -0.99318314 -1.1975653 -1.4746666 2.4373937 -1.0377643 0.58244985 2.0120492 -2.047381 0.168526 -2.0715353 -0.9898487 4.442444 -2.7899797 -3.3938742 -2.0785885 1.5593286 -0.21085235 0.53189397 1.050483 1.092281 1.6506006 0.7492794 0.07024117 -1.4731313 2.9055192 0.782785 -3.5903113 -2.649244 -2.2017012 -2.6804206 -2.1654985 -0.43266636 4.728815 0.20869564 -0.465923 -1.2013488 -1.6292579 -1.1059402 3.7391868 2.3638499 -1.975548 3.1645243 1.485417 1.2413609 1.8927697 -4.5775914 -1.8762878 1.697251 -2.1486895 -2.3359888 0.88703334 0.4309009 -0.21913375 -0.89099556 2.6297243 0.4051631 2.7124348 -0.44655323 1.4347374 -0.36985707 -1.6019874 0.24860832 5.210919 5.390291 -0.0006661974 -1.4567618 1.7942231 1.6432651 -2.3004901 -0.18132523 0.66164964 2.135536 4.645154 -2.9730978 -3.8485663 -0.16013904 4.9510427 1.5114247 0.6527064 -3.2955253 7.1241207 -1.9363197 0.118993804 -6.566072 0.19876221 -2.6914797 2.191178 2.741655	D-galactono-1,4-lactone is a galactonolactone derived from D-galactonic acid. It has a role as a human metabolite. It derives from a D-galactonic acid.
23379797	2.2748556 11.379561 -1.4411131 1.0285581 1.5910642 -13.043744 2.1514692 7.418434 9.814372 1.9425781 4.4638243 -7.5126057 -2.8971248 12.327639 1.449762 -2.6605823 5.253569 -1.3543231 -19.236742 10.051002 -6.5301666 -10.196157 -9.716195 -3.178694 -7.666657 0.30746996 -0.696731 7.0249834 -1.7558103 -6.559644 -0.43711782 1.2627205 4.4109116 6.396945 11.3824 3.1016357 1.9911287 6.809021 -1.4958673 -2.732509 -4.42534 4.7772436 -1.5581313 -5.286742 -7.583697 1.4453946 3.332412 1.1834773 1.1427752 4.0249147 9.222096 -3.2549486 4.3931694 5.208495 8.290031 -3.989048 -2.636851 -2.5145416 -6.529506 -3.6113029 1.6136136 -2.9225953 4.6586466 6.475612 -4.921067 1.7827085 0.77399564 4.2758007 3.313377 -1.535454 2.3106742 3.9185693 -9.25572 3.242589 0.38095638 -1.1262758 -10.290991 7.87329 3.2329907 4.0164537 -2.649441 -7.0123835 0.5613339 2.6658378 -2.5477817 -1.2452799 9.257546 3.1364958 6.5620112 -6.1635437 -3.1645656 -0.7185554 3.0199153 1.0427908 -3.952347 0.60109204 8.301338 -0.73462796 2.4892128 -1.0255911 3.889045 1.4611845 -11.304629 -1.2093594 4.5079975 -1.1774853 3.1619077 -1.3441188 2.6652713 7.5610228 -6.940884 -1.2275978 -0.62036777 -1.1448823 9.619825 -3.3144977 -0.48196366 -0.9186982 6.91757 5.69841 8.25808 0.73543143 -15.457882 -2.1049836 5.437827 -11.108506 13.616732 6.234189 -2.4779801 9.426572 4.6097198 3.0214033 -11.093075 9.58593 18.111923 1.3100593 10.08457 0.91881406 11.698191 12.145569 0.35852632 -2.1929505 0.2267806 5.5256376 16.32414 -5.8443403 -3.5512254 14.261998 -9.912056 1.5979418 9.362389 2.143606 -16.91908 -0.081483155 -1.9488056 4.1917686 12.756373 8.736872 9.601959 -6.002385 -7.411069 0.67392576 -14.762305 -1.6194186 3.7910366 -7.287345 18.70915 4.7428517 -7.7175627 -2.9805274 5.256371 5.596884 8.75544 -4.5528893 -1.0249904 -2.5372193 11.768886 5.563812 4.2165246 4.412258 -3.8514075 0.33057073 -4.458067 -1.2373052 5.33381 -3.0226274 1.2909583 -2.98058 0.56322455 -4.016798 6.9504576 5.0261836 2.7874668 -1.163802 -3.037086 5.991472 2.0564 -3.4419453 -4.782971 -0.08034132 -3.8771474 -5.5472584 5.925206 7.847371 5.217513 4.0568604 0.21624644 -3.1842592 4.6491656 7.685576 4.181358 1.7580202 -3.3823457 3.0529642 -1.1502596 3.816335 -0.6920571 5.3471527 4.9511347 -3.7878501 -4.8429275 -7.243515 -3.502087 3.3821433 -4.791426 -8.374893 -3.9724307 -1.9973192 1.6413909 -3.7199552 0.7284866 5.49888 -0.025237747 2.021723 -5.14668 -2.190272 7.3377495 -1.0835836 -3.999476 -3.474444 0.9713776 -4.8220077 -4.43118 -1.8451163 6.1107106 -1.6988175 1.0255424 -3.3357587 -0.7599696 -1.4608094 4.2963977 4.3324685 0.6771481 2.0858228 0.9922713 6.1768446 -0.66567934 -11.106249 -3.660444 0.6225433 -3.3255332 -2.9540164 -2.4037073 1.4453077 0.1856176 -2.8629384 3.938023 -0.48765045 0.8347393 -1.7823368 2.1801758 2.9978504 3.5040655 -4.205319 10.286206 6.7335453 0.73169065 -7.120375 1.1756456 1.8649908 1.5905927 -6.120516 -5.153706 0.6676562 4.797469 -8.7738695 -1.6704232 -3.3604932 6.111287 -0.0707731 0.8068489 -5.6515946 10.902129 -4.613728 0.9616617 -7.020778 -4.2367115 1.0448726 3.165208 4.8932323	TDP is a pyrimidine ribonucleoside 5'-diphosphate in which the pyrimidine element is 5-methyluracil. It derives from a ribothymidine. It is a conjugate acid of a TDP(3-).
71728381	8.312712 15.997637 6.535454 -13.434565 1.4934251 -11.8508835 -9.898773 9.134257 -12.869156 12.456258 21.902792 -12.639517 7.1446705 -2.13951 0.13155302 -9.087226 4.4908743 14.276195 -22.089611 1.782604 -7.7298164 -4.8302794 -0.4960794 -21.895285 -10.066261 12.352293 1.5330619 22.366596 -12.808147 -12.893729 0.51129156 -12.034883 -6.9220085 10.361027 23.562723 12.975465 -4.2061434 25.049252 -2.210669 11.052036 -1.3951187 -19.160837 -4.4506774 -8.149484 -20.321865 3.9492354 -0.37534276 5.850544 -5.177846 10.056349 20.071766 8.596097 15.643143 11.654278 9.698155 -15.762067 -0.33709463 -1.7089947 -2.3910818 -8.621969 -0.55477434 -20.715414 0.79775167 26.102545 8.946658 3.086661 2.9432604 -4.252323 13.202598 -11.167853 3.919634 -1.4657059 -11.778345 8.545493 -4.4381714 5.75687 -8.422912 16.384296 6.9335623 6.1701207 -11.507725 -1.5245293 2.769061 16.837063 3.1705034 -0.99803907 5.6604376 6.4089336 25.377434 -15.198612 4.770167 9.826536 15.578842 -5.002348 -5.4470286 -2.476102 5.3795996 -0.8423886 10.656208 10.663379 11.469949 8.212677 -11.453619 -2.9497561 -19.279034 9.180676 3.2355852 -2.1595554 9.530381 19.202127 -11.118135 4.254766 -21.548666 -4.9120407 2.711171 4.860699 -11.738275 9.168378 14.680116 17.504454 29.15028 3.0406036 -5.5439806 -0.19597946 15.224743 -38.939014 20.795265 27.667799 -2.5093 21.193333 23.082594 -14.600489 -9.884075 9.490455 18.1329 -6.1795177 9.3334255 3.9656482 27.564375 6.9853673 -9.748659 0.4400005 2.4046788 10.059594 22.368294 -32.625496 -6.23161 25.216679 -19.463886 0.94110644 3.6886766 0.8665619 -19.766665 2.94907 -7.098125 7.252913 8.384773 22.59427 32.62312 -5.5236197 -24.283258 8.609741 -9.903255 -13.466228 19.082441 -0.389472 10.271839 20.531128 -13.631063 15.554853 8.876269 18.503515 -2.0543008 3.5029345 -3.5049806 -0.31323004 29.159258 8.704774 -17.339035 -19.566723 1.697115 5.61723 -9.369853 0.6783477 14.353899 7.248714 -4.7474737 -0.27563998 10.708089 15.484213 4.1458855 28.776943 -1.3721362 -2.5340102 0.33269402 6.3333035 8.646015 11.479963 9.507231 5.7430296 -11.930796 0.34411666 7.6988125 6.059116 7.007536 -10.694889 1.4828062 -3.656848 3.828385 2.0899289 -10.898152 0.30580637 11.512958 -19.925982 1.4759612 -4.445675 -4.9681835 -8.126564 20.345882 -6.9569426 -8.355958 17.105267 -13.060361 9.876519 -36.42147 6.2060885 -14.5083065 -1.8293923 -11.503315 12.110307 6.712257 6.5354624 -6.95572 -12.278179 5.4777184 1.1625636 26.388836 -4.3115664 -13.436438 -5.319251 -1.3985476 -2.3681693 6.1606708 -7.592341 5.008899 7.3245564 -0.8066344 -1.1186396 -7.654249 22.543549 15.30689 0.15209725 -0.82147825 1.9576126 7.2090015 -7.799918 15.977312 -15.161147 -14.512033 -9.489802 8.6087475 -10.47295 -3.2390862 -10.309006 12.79873 0.6828472 6.153818 -9.171586 17.177711 -7.258176 -10.985304 -4.109188 3.853711 2.409883 3.1379704 27.476824 -4.626501 -7.688918 15.707654 -7.488005 -9.161422 3.5320559 -11.172563 -1.2987747 18.725412 11.82535 4.117401 -10.327596 13.9225645 12.649991 15.058475 4.895039 12.590839 -3.7252967 11.607066 -8.944089 5.3775325 1.7266022 4.868485 8.521059	1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 38:5 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine. It is a tautomer of a 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine.
89101936	5.4681387 12.932225 1.6349702 -7.242139 -4.392099 -8.254782 -8.045881 2.8582802 -11.342429 9.369547 13.256445 -7.1470056 5.2054095 5.5733676 4.006104 -4.8776855 8.084534 5.8193603 -17.256262 6.2866526 -2.7917428 -5.3608623 -1.8845032 -10.326051 -8.804728 5.6516857 7.280833 14.774721 -6.688968 -7.863432 -0.9266677 -4.771941 -5.112145 5.6208863 17.453455 9.545343 1.077321 6.558794 -0.8987259 4.63339 2.6370401 -7.0446553 -0.9715042 0.6884663 -9.017565 5.614436 -0.19540973 2.1327686 -3.906284 2.8568668 8.2218275 7.322942 6.557652 5.7990694 0.4323202 -4.8602524 -3.6095293 3.156489 2.561744 -7.0483932 1.2981759 -9.301423 -0.7434825 10.565518 1.4663953 0.36143333 4.53309 -0.046356827 5.225437 -11.911342 8.437173 0.17403674 -6.746377 0.6506292 -2.183485 3.7081397 -7.021914 10.156999 4.948648 4.611696 -4.773846 1.2364604 3.4292324 11.709731 1.919044 -2.9223928 -4.104403 -1.7024194 12.12811 -7.1402073 3.509242 1.2454554 9.1852 -2.7305937 -2.2298663 2.228466 -2.3864405 0.6114158 -2.3890924 2.7498074 5.6226983 -0.37778294 -8.013846 -4.143225 -5.0291204 6.237607 -4.3905587 4.1811943 5.237568 5.568885 -6.547008 -1.8141063 -13.277038 -7.213287 -1.3342296 0.48252133 -10.759249 9.633506 5.8299456 12.238074 13.7701 0.16691537 4.7673144 3.3988757 9.907205 -19.142086 10.841336 14.301018 -8.546077 9.391973 10.507585 -5.372523 -5.075847 1.5957949 9.94938 -8.003799 1.685022 -0.71950024 14.524295 4.4869504 -2.2806454 1.1162832 4.9181895 6.983677 9.867409 -17.097698 -4.8615484 8.959476 -8.315003 -2.2476888 -2.1017973 -4.146443 -12.348198 4.514513 0.8955837 -0.6980156 -1.3357922 10.576438 15.525818 -2.921449 -12.229371 9.30059 1.8001279 -5.581556 9.968945 1.1032993 4.499657 10.396345 -2.1000469 5.508675 -2.4433875 10.894206 -0.7252383 2.6865885 -3.3212209 4.6162477 14.151307 4.4114394 -5.7749996 -5.310122 1.91784 1.4653167 -10.45599 -1.066868 6.993597 3.961587 -5.6193967 -3.4810162 4.2999964 6.806788 4.3999977 12.644967 2.686962 -4.553637 6.035939 9.066298 9.480948 2.520087 7.258715 2.297321 3.3097892 3.2558074 1.7421205 -1.4668881 4.713486 -4.4996395 1.0344933 -8.342526 6.687984 -4.011437 0.14086004 4.798609 8.079669 -9.095515 5.439331 -4.9866633 1.9427953 -7.731146 7.2349076 -5.1175356 -3.0444307 10.382936 -4.918354 5.281529 -15.579934 4.8836584 -10.065286 1.0731478 -3.1384015 7.165976 5.6080985 2.4137566 2.0828288 -4.1481557 4.347559 -4.481318 6.7004566 -5.231732 -9.362029 -11.8527565 -5.1793933 -2.5502875 1.4062207 -6.2415967 2.088624 7.2967453 -6.347292 -0.45877796 -5.5454197 11.817171 10.2619 3.1663833 0.557361 4.0148993 3.74779 -8.291274 12.264058 -1.5168382 -10.618057 -5.326644 6.076107 -7.095618 -4.7838564 -4.483254 1.5681365 5.1446037 13.410282 -2.47169 9.169877 -3.354672 -4.706261 -1.3583694 -1.3685439 1.5700319 1.2015747 14.887424 -0.24850181 3.365915 7.153092 -5.436192 -9.681148 9.165203 -4.1987476 4.016182 9.143944 6.3527246 -0.516712 -2.5534835 10.045182 9.294334 5.157003 1.4921223 5.2167897 -2.6328568 1.8173709 -0.3190429 0.44914445 3.2542944 3.6213262 1.4552519	22-hydroxyprotectin D1 is a docosanoid that is protectin D1 in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. An intermediate of specialised proresolving mediators It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a protectin D1. It is a conjugate acid of a 22-hydroxyprotectin D1(1-).
10358776	1.1288419 4.5426197 -1.4269583 -5.2403145 -0.47639453 -2.9275193 -4.9360924 3.9513063 -2.8868797 2.970508 5.74799 -8.763535 2.0652668 5.612398 0.76361936 -3.9222345 1.7446783 4.1941757 -10.862742 0.78819406 -3.5598228 -5.2490892 -0.92223877 -8.490206 -1.8739092 2.9519837 -0.5946726 8.9272 -5.28215 -5.2973413 -0.22051635 -3.097782 -0.7026701 5.3520846 4.4726715 6.156491 -3.1202838 8.616954 -1.111089 3.4017975 -1.0918946 -5.0065155 0.58212245 -4.994676 -5.1358166 -1.7095588 0.46274164 -0.53205967 0.30774552 5.126868 6.7058926 2.2282684 3.4400043 5.625837 0.6471109 -3.6330266 0.26399145 -4.3847957 -0.37232435 -2.4426277 -1.9309077 -6.9531717 -2.5523129 8.158896 4.3527803 0.6840099 0.35408396 1.5980299 0.94130796 1.8261833 0.81067276 -2.421054 -3.7967086 3.418254 -1.1402408 -1.4139152 -2.232647 8.217289 3.95566 5.2243676 -3.539725 -2.2256172 1.8340726 5.4271793 0.5065473 0.0951062 3.1261692 -0.14608188 11.431507 -5.856466 0.20932198 3.5651827 3.5900762 -1.8636962 -0.1376486 2.0461423 2.6938426 0.62386185 2.5771003 4.355179 1.4074485 -0.75259674 -7.14918 -1.3737222 -2.3246386 3.5368423 3.2088056 -1.1974801 0.8893534 5.480834 -4.632416 1.4279023 -7.0663476 -2.3256645 3.0018115 -0.046597987 -0.4554527 0.45092663 4.880307 7.527711 8.338288 0.99152446 -7.044222 -1.5263753 4.7804127 -10.967105 6.694221 6.3016195 1.0625513 5.0409803 9.955039 -4.287439 -4.68945 1.6943525 9.147027 1.2954795 3.5997696 2.7240353 8.868458 4.842107 -6.2394724 0.6785693 -3.0420225 3.3198905 8.23002 -9.900766 -4.844246 5.337238 -6.0788755 1.3268833 4.5435963 -1.0740228 -11.029613 2.6081426 -4.395674 1.6123445 5.8907294 7.0507407 7.1884494 -3.1103015 -5.0886173 3.985631 -4.6920233 -5.700467 7.1157665 -0.9367474 6.278527 6.7261233 -4.3039336 1.9362012 2.4744878 5.887574 0.9246075 -0.7321308 -2.2761621 -1.4115874 8.985228 2.9087622 -7.429387 -5.0932198 1.8809766 0.68539697 -6.4541993 -1.9163183 4.331483 0.7838887 -4.6566963 4.913994 2.6561155 4.654055 1.8260332 8.660081 -1.0227696 -0.6447035 -1.8060453 0.0060329437 1.9597621 2.5460725 2.8008673 0.61416554 -4.5505905 -5.5120735 1.2441013 3.7009742 -0.2141777 -2.0890589 0.33647102 -2.599402 2.1637673 1.0876596 -2.7861097 3.9736443 5.433536 -4.7074747 1.7098832 -1.0227036 -4.959397 0.44177145 3.998089 -2.403448 -1.6337258 -0.3545403 -3.423702 3.2621477 -13.333861 -0.106075406 1.2045544 -1.7682889 -2.371859 -0.6587894 1.2448118 3.7323601 -0.17788967 -6.45031 0.67431974 1.0249239 6.7726603 -0.8463295 -0.63086367 -1.1933333 -2.0071607 -4.223396 -0.4317109 -1.434085 1.8524265 -0.5223902 4.764097 -1.9027692 -2.494879 3.1716757 4.924816 0.6946961 -0.45477653 0.4394688 -0.2112497 -2.5808847 4.9641566 -5.359906 -2.724325 -4.5922327 0.9123309 -5.7504315 -3.8873405 -0.55740035 2.0373504 0.85485756 2.297692 -3.355512 3.9612334 0.20034692 -0.96540266 -2.9529936 1.019327 5.451257 3.116117 5.1630893 -0.6734614 -0.059141487 6.0287724 -4.778179 -7.227438 -4.075158 -4.340511 1.1765653 8.335695 0.6816964 1.6520572 -0.07121484 6.4028497 3.2765625 3.6541603 3.8722367 7.1515455 0.018231742 3.0004768 -6.6258044 5.7547545 -0.58511007 1.3948708 6.8294897	5-O-ethyl embelin is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a ethoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enol ether, a member of 1,4-benzoquinones and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.
57404333	6.8834677 3.5078056 -0.950232 -3.3222716 -8.328119 -1.6700809 -3.621521 0.3362062 1.5093459 11.451851 10.396446 -8.531799 -1.8261282 13.5487995 1.8987279 -1.2822982 18.916132 -2.9080353 -11.192932 3.7304916 -6.676355 -13.289061 -8.277209 -2.4697247 -11.343309 2.0736425 0.8973774 20.78335 -2.373896 -7.4559836 1.7372415 2.9695358 -1.4561732 8.794834 12.329191 1.1465758 0.22552568 5.691242 -7.471509 2.0901175 -5.928495 2.7731285 14.994799 -5.51051 -4.6936717 -1.497874 3.3722067 -1.7622565 -2.5892706 5.088336 6.759702 -5.5057516 6.8169045 0.6541673 3.129316 12.947336 0.48526692 8.167907 -0.93507415 -1.7895576 8.968084 -10.310849 -1.1558679 16.289898 -3.254917 -4.198761 5.263245 4.191027 5.0402813 -3.7282953 -7.42366 4.0533037 -10.008293 -0.19160837 5.8866706 -4.6924396 -1.2457 10.76045 5.770737 5.191846 -5.1702604 -1.2103698 -0.5964134 9.774251 3.4041526 -7.4145417 5.602826 -3.9110148 14.51989 -4.1082883 4.6683254 -2.0773618 -3.2988472 3.7551703 -1.633663 8.157585 -0.28285402 5.2541623 -4.9046564 -1.385923 2.3007207 -10.57884 -7.1627564 0.48455554 5.3323717 5.874965 -10.931868 -7.195378 -3.0588298 12.691636 -10.879465 2.7631419 0.670758 -2.1634977 5.408086 -5.8476872 -0.9104235 -2.9986572 6.645917 10.9404335 3.0741541 5.2057056 -3.7334433 -3.405073 8.266214 -13.724364 10.624851 5.2005315 -3.8874757 11.516594 3.6336565 -0.79189277 -12.151567 1.9438663 9.392291 3.4592 4.0521355 6.101641 13.430412 6.90282 -11.068529 -1.4893019 1.6444105 8.639825 2.8104312 -11.932273 -8.086551 6.2574205 -6.9598236 0.31802052 -7.0026393 -4.271023 -10.910165 5.985542 6.4672494 -2.2448714 3.9864824 7.311669 10.416005 -5.2013116 -5.2076826 4.867726 -7.816838 -7.473113 -15.287946 0.6968032 10.594722 4.466515 -6.180542 -4.290419 0.7137433 8.304663 -0.69792765 0.89132106 -3.8718345 -5.963001 1.1431811 10.564614 -3.9550946 1.1435604 -0.60453904 3.5381866 -8.135815 0.43699324 8.102402 -0.15292881 -7.3017507 3.1327944 3.584118 4.036831 8.780579 7.9966946 5.5355945 -8.891008 6.526634 3.289172 8.311448 -2.2052627 2.0340817 4.232905 2.2279336 2.0927975 7.339059 9.259541 2.3239176 4.613956 5.809681 -1.1357957 4.211808 6.085342 2.6550603 0.3351966 -7.380528 -7.9372478 3.9230301 2.1732628 -0.740544 -3.382565 3.651298 4.295845 7.1048756 -4.5124035 -5.830381 0.0947475 -4.054576 -9.442411 -3.6514893 3.986925 -0.39851594 8.153451 -1.6607461 0.8874321 3.9763546 -5.008454 3.085199 3.3274548 5.716665 -0.59787416 -1.8542287 -12.549733 -4.997655 1.752651 -4.3013844 0.18953279 -6.220068 -0.79317534 -1.9706047 7.0868835 -4.734231 -4.5450354 3.3094685 4.720625 -2.0279377 3.2086642 -1.9164026 9.1683855 7.6112084 -5.3530746 2.5722947 1.2334394 -7.916123 2.6555803 -7.0201173 -1.6323183 -5.468513 -5.070819 3.536646 -2.4926875 7.444053 -4.099421 -1.0133979 -2.917077 -3.7451875 10.465573 9.461947 -2.091123 -4.9657226 2.1080441 -4.008534 -8.793147 -15.892004 -3.592504 -3.3448315 0.65228677 0.549839 -7.5144286 -15.032898 -0.9091828 13.720411 6.6042843 7.603085 -1.1828731 17.674791 1.8901763 -6.5783844 -16.171581 1.9366653 0.057056963 3.0866306 7.7198052	24,25-dihydroxydammar-20-en-3-one is a tetracyclic triterpenoid that is dammar-20-ene substituted by hydroxy groups at positions 24 and 25 and an oxo group at position 3. It has been isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a diol, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a dammarane.
25171076	1.9468509 12.155143 6.24435 -10.322874 3.4424021 -25.464617 -2.8173785 9.683212 3.0847344 9.152661 7.862233 -16.93266 -7.2426662 1.6697927 3.278242 -11.063544 2.0292 2.4633582 -34.02718 9.579641 -14.135509 -16.90401 -8.18916 -24.10516 -11.590959 12.179997 2.0361319 18.45284 -10.298729 -10.70318 2.0787468 -8.948504 0.68907 17.257357 23.723406 7.867521 -13.4154005 31.815231 -2.6060743 10.104836 -13.334032 -9.618545 -0.3663482 -0.40102643 -18.640589 -1.753509 -3.93355 10.45759 -2.1248484 29.136065 15.821491 3.741839 17.95204 10.146429 17.787226 -9.089729 -3.3713453 5.0401897 -3.0526824 -6.461326 0.12680732 -22.423502 0.19830233 23.315039 2.5035472 0.67799616 1.4105607 0.87938696 6.337139 -8.586641 -0.20336972 -0.108403176 -12.164241 13.949656 -3.2911596 -6.697851 -16.799738 21.358093 1.4732941 6.3293786 -15.8675785 -9.416116 -3.330517 12.450418 7.2015405 -1.7941225 10.05719 8.037378 24.88253 -12.293258 3.613659 9.882054 6.604797 1.1769468 0.6369793 -8.142288 12.645327 0.51628083 7.867269 9.220899 12.640992 7.129357 -20.234764 -0.24277002 -6.899983 12.804176 2.278207 0.7593795 8.1514635 17.144194 -15.184205 15.479204 -6.263444 -4.978706 13.873099 -8.069568 -4.945913 10.44494 16.358315 23.321806 26.320879 9.111024 -22.127932 -6.702923 11.301075 -37.44567 24.716394 19.55049 -6.78308 15.944919 17.958738 -9.901828 -13.848993 20.77803 27.500834 1.2521393 14.347939 1.0786467 30.678297 10.681232 -20.017694 2.657083 3.0331695 9.212379 37.13935 -27.669134 -15.939383 29.952063 -22.247288 4.847556 15.151453 1.5045748 -14.363677 4.538423 -9.420781 13.334281 25.09054 24.014587 39.242897 -3.1339211 -30.50729 4.4121585 -17.065933 -9.936017 15.343947 0.036530808 33.55503 20.440304 -17.478779 10.862398 15.439332 22.96978 4.4084425 -0.17039461 -7.374676 0.32146823 31.129732 19.55015 -21.66603 -21.60213 -6.5950303 6.2158465 -16.16023 2.7376826 12.249938 4.772198 -0.22012183 -4.9391093 11.891284 13.104165 9.867693 25.159004 -1.48415 7.500796 -0.57719874 6.2417264 5.20877 11.932048 8.591139 4.9470696 -12.230322 -6.0887012 13.104087 19.061045 8.463978 -12.046124 -0.77059376 3.0671673 0.407543 11.476596 -6.224988 -4.4625897 0.5536648 -19.023327 -3.212768 4.326091 -13.365857 -3.5643156 16.622284 -11.292954 -9.215451 7.473374 -10.497579 15.782006 -30.04602 -6.0994744 -15.343794 5.86251 -3.9099624 15.885705 1.284405 7.357542 -5.915208 -4.7960095 -1.7777929 3.1680465 29.354305 0.78931487 -20.09431 -2.4732757 -4.688401 -7.3936305 4.472513 -4.782103 10.830184 7.4381013 7.641589 -11.418373 -9.133897 8.63824 11.329568 1.3402048 -8.034882 5.8770065 6.539272 2.4125638 8.058659 -25.11363 -15.9614 -3.817735 -3.8989463 -15.30433 3.682298 -7.6697884 10.233243 -6.82492 5.526967 -5.8036604 18.301165 -5.041036 -7.6964073 -6.484203 3.13554 7.49262 15.478753 27.606977 -8.07569 -14.759941 18.211441 -3.5225513 -9.818237 -5.507534 -4.612909 -2.6522174 23.021921 -3.3682685 0.14072783 -6.0159197 21.336832 12.134725 18.320122 -1.9422884 24.718323 -0.27007428 9.285802 -22.988977 7.5258994 -5.5796285 15.49235 12.127081	3-O-(16-hydroxyhexadecanoyl)-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 16-hydroxypalmitic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
5281421	3.3342738 8.90606 -2.2991116 -3.1514828 -4.2158713 -5.0657234 -7.605951 1.7499884 1.3894835 7.236058 2.7525382 -4.028781 0.6054976 12.535675 1.10867 -1.3628199 7.789711 -1.4895165 -10.100703 7.2034984 -5.265984 -8.476215 -9.411028 -3.7847352 -6.449277 -0.26227972 1.478989 11.578441 -0.2964601 -3.6588247 2.5518465 -3.6917334 -1.1763024 4.908236 9.255252 0.07564528 1.199079 5.0782876 -3.247004 0.32917023 -3.8057594 1.6472392 7.097632 -2.096455 -0.8224968 -6.942827 2.5121758 -2.3384526 -0.85763097 5.9995294 8.624645 -3.7813506 4.1200714 0.8863086 2.7296934 3.0058804 -0.9423582 1.0865177 -1.6553928 0.26656586 1.1251428 -5.270516 -2.9543386 9.286057 -1.4870373 1.7976067 2.711856 4.3824124 1.0835038 -0.45397407 -0.68596256 3.014953 -2.795853 -1.6338396 1.4233034 -3.1531737 -5.987008 11.14552 4.739967 6.8807898 -4.5297413 -1.5393281 3.265131 4.747523 2.159237 -5.06497 3.9850945 -3.1987162 12.9270735 -5.6748576 -1.0036094 0.50169563 -2.05618 1.5956546 -3.8760772 1.6070303 1.7747761 2.0546768 -3.5725832 -1.4644034 2.7465231 -6.890186 -8.333649 -0.5322115 3.4238327 1.7898427 -1.8872628 -3.9560666 -1.820492 2.0542767 -2.899768 -0.6259343 0.18095185 -1.5635929 5.681705 -4.4537897 -0.86836565 -0.5268903 6.1373734 5.5929112 2.3622115 1.8426014 -5.1548247 -2.711614 4.489944 -9.062489 9.309174 2.9908838 -1.9187071 5.872323 6.0915704 2.2566247 -10.112836 3.3492403 12.159637 4.183327 2.7606642 2.0529597 8.091382 8.05764 -3.4767933 -0.18726897 -1.2327322 4.414249 5.7610483 -6.813418 -3.1400874 5.2571206 -7.1690726 1.2106992 1.3058603 -2.1712878 -11.156944 4.15221 2.3399453 -2.2053335 7.9064093 5.9420547 4.350285 -4.782138 -6.7654996 3.0015059 -3.872893 -5.0148926 -2.8403013 -1.7226107 10.469524 3.128389 -5.98553 -2.0996165 -0.25801083 4.3106947 2.963569 0.5957588 -2.743156 -2.8986657 2.3156068 6.857113 -1.2616618 1.8734564 1.3734907 1.9904772 -6.4853125 -1.375339 3.1284776 -3.91368 -4.6785617 2.5119805 3.0033154 2.1475306 5.3632317 5.600268 0.8115247 -0.16470027 -1.5995572 -0.0016285181 4.805082 -0.74111414 1.810044 4.7422657 1.2124087 -6.1324615 3.9384649 9.176368 1.4718149 1.1348386 3.2814796 -2.7178679 4.8644414 5.7966547 2.9598596 0.6454377 -0.8371562 -4.7862725 -1.1639652 3.1110895 -1.2600135 -1.4256622 2.295178 -1.6516392 1.113602 -3.7284076 -2.933176 3.8462331 -5.290601 -5.2100625 -1.7800094 0.9318948 0.119868994 0.9273915 3.1132214 1.836758 5.604902 -3.915038 2.5739634 1.5609397 3.0604916 0.2264204 -1.2810552 -5.198978 -4.312237 -4.2799706 -4.0458145 -0.60143584 1.482647 -2.7303567 0.106661275 0.7662384 -2.695997 -5.064979 3.5489764 5.0025506 -1.0096717 2.0727034 1.7131952 1.409056 5.0386443 -6.4545527 0.13027553 0.8083425 -5.093812 -1.5506741 -3.6103506 -2.6915805 -6.3172994 -2.13073 1.9150249 -0.52834576 2.5597928 1.0581741 -0.72147685 -0.4826015 -1.7840723 6.1970105 5.4603643 -3.621997 2.0356934 2.1111958 0.34539378 -3.5440912 -11.749992 -2.6302636 -3.3458247 4.472311 4.045254 -7.1936774 -6.567409 -1.038627 5.218612 3.1118515 0.84044194 -0.17405516 11.599064 1.3627268 -1.2227123 -11.474191 4.0046263 -4.4235015 0.12961097 7.456951	Alatolide is a germacrane sesquiterpenoid laactone obtained by formal condensation of the carboxy group of isobutyric acid with the secondary hydroxy group of trihydroxygermaeranolide. It has a role as a protein synthesis inhibitor, an antineoplastic agent and a plant metabolite. It is a sesquiterpene lactone, an olefinic compound, a primary alcohol, a diol and a germacrane sesquiterpenoid.
136630936	-3.27839 7.285991 -3.216015 -1.2236578 1.6044017 -9.088364 -6.1056347 3.6007056 -2.8284824 -0.4740845 3.7257924 -4.982008 2.8260589 10.639619 5.619638 -2.9026437 4.1527076 3.602548 -10.540749 6.561726 -5.6674223 -3.2743514 0.85027635 -7.670946 0.018088996 -2.6085253 -0.9263773 7.2020416 -2.9741864 -4.887785 -5.1450014 -1.8570195 5.2647924 3.2336283 1.5730445 6.813697 2.5906396 3.6176085 0.16111961 1.1661172 0.33691832 2.0189886 0.8942987 -6.4899225 -0.19084305 -2.1755219 9.450465 -3.1077988 0.54753625 2.4315608 7.8723216 -0.86507183 3.992771 5.8247404 -3.5806446 -3.5695302 -4.4651265 -8.483393 -7.0660067 0.46789238 -3.7814424 2.4333446 -1.814006 1.1331747 -3.8831885 4.2190027 -4.0230246 2.995385 -2.7541385 2.8339763 1.8915417 4.5830317 -2.7843897 -3.582552 -3.5217578 -2.6089013 -6.9972653 7.5447574 8.538073 12.900274 3.67183 -4.7737336 2.083441 2.1513238 -4.6099296 -0.3247444 2.8771715 -3.0829425 5.630988 -2.120459 -3.1117463 -5.0648518 -2.0404046 1.7999492 0.84754264 2.9854057 -2.0364501 -0.7983238 -9.830835 -0.2960742 -3.8854883 -6.507934 -8.311689 -4.3906517 7.362184 -0.74030644 2.9385066 -6.497716 0.064411335 1.1513909 -0.7043474 -7.5781035 -5.8549185 -2.1618106 10.932226 -6.4233866 7.08026 -0.48396695 2.721095 9.317165 4.634924 -2.4212847 -10.282803 -2.3594956 12.04747 -7.542782 7.2981615 5.2774 1.6748152 3.0668778 8.770375 -1.3201041 -12.187351 2.3659158 11.8672 5.885665 -3.1312282 -10.380427 3.0664785 11.479589 -4.6874657 -2.623033 -0.0049853213 7.932111 13.082803 -5.2341943 -0.9283011 0.776459 -8.007929 3.8306253 10.866207 -2.763965 -21.157484 1.193377 -0.9168375 -2.504648 7.534517 -1.6989994 -0.33359808 -11.924983 -0.57837415 2.5216625 -5.140753 -4.6583595 7.042759 -7.982841 11.097001 3.837125 -2.7263772 -4.3114696 -4.6995916 -2.9148078 8.162516 -3.7438934 5.8196764 -4.515218 3.181694 0.098164015 -2.3390365 1.2714355 11.837757 -2.819824 -5.1972184 -3.0352569 6.7293363 -5.837157 -11.65585 6.58476 -1.8292539 -1.0604256 12.772286 -0.85038674 -0.9294603 -2.7658865 -10.516661 -1.2868184 7.4820385 -3.1089945 -3.1359463 -3.2968934 2.616605 -14.148218 4.6088123 2.7232025 -0.22098778 3.5577211 2.1808124 -3.0341094 9.142261 3.893684 -1.302356 12.983678 1.844743 1.5740813 11.256189 0.66941345 -2.5174634 3.6681972 -2.9352036 -3.5031097 2.6412241 -11.4260435 -6.57579 -5.420748 -11.009144 -0.86336184 8.1625 -6.4289346 4.0046434 -6.75241 1.2576394 9.794034 4.0981607 -2.3461552 -3.2351544 -1.7412733 -1.1027122 -0.3128031 3.4895046 -0.69123375 3.8107557 -9.7192955 -7.017892 -0.804042 0.29374754 -6.0060215 5.1617713 2.1996143 -3.2891164 4.619921 4.970117 7.006344 3.7307038 -0.8102466 -6.0846677 0.3790002 5.540357 -8.963172 3.3633819 -8.475735 -0.33073914 -4.869873 -10.4921465 3.7334924 -11.3931055 0.38762933 -1.6751697 1.6040344 1.9293272 3.8431144 3.7694128 -0.513399 1.9062827 14.619319 11.8650675 -5.341793 7.555132 6.2878604 -0.6667969 -4.4402595 -9.34656 -10.603468 -7.5289664 8.392579 4.6768713 -6.7223673 4.68901 -0.2325393 7.758911 -2.648006 2.4206793 2.490251 9.199417 -4.1676846 2.7465677 -3.2190843 1.5584327 0.5338041 3.2813067 5.2866006	Deoxyviolaceinate is a monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a deoxyviolaceinic acid.
1864	-3.8900187 1.7874988 -0.17683905 -1.6110862 1.3425685 -5.3275676 -3.1039546 0.8635315 -0.69325817 1.5527846 4.4174166 -4.6349907 2.4796796 6.24257 5.197477 -0.9273959 3.4048522 0.8039628 -8.320376 4.9858475 -2.9266367 -4.417262 0.101625666 -6.0053897 -0.7103445 0.29861134 1.3265901 6.6364937 -2.7387235 -2.618541 -0.65299475 -1.7623924 2.8494515 3.3888566 1.2154973 3.9708514 0.45937577 4.368823 -0.006422393 1.0708702 -0.442592 0.9460217 -0.7153047 -4.111269 0.0805563 -2.6254473 4.589497 -1.4474273 1.2531711 5.248761 3.8124406 -0.47224993 3.3849244 3.207024 0.83937895 -1.2680426 -1.9739593 -2.1724272 -2.259017 -2.2465534 -2.8682873 -0.79233724 0.02256748 2.1215382 -1.2891879 -0.66023886 -0.031936027 0.34255964 0.19352777 1.7657987 1.4610456 1.4049181 -2.5430033 0.3826704 -1.8686069 -1.5966446 -5.788095 4.590234 5.065168 6.252944 -0.88501745 -2.508787 -1.1127863 1.5396711 0.9302954 -0.84207714 0.25835058 -1.9444815 6.2658625 -1.5596778 -2.0491753 -0.052502602 0.45177406 1.6916207 1.5479224 0.9358051 1.4248437 0.11947127 -3.4540555 -0.43546808 0.23665771 -3.0693448 -5.3033504 -2.4068124 2.3930407 0.33655235 0.9768514 -5.1456623 1.1038709 2.8855417 -2.3160043 -3.1824467 -4.5404334 -0.2173865 5.9008265 -4.110391 3.2301893 1.0101595 1.0304242 6.2831244 3.905524 -0.1952499 -3.9223719 -0.32648084 5.544983 -6.9079137 5.314323 3.9352775 -1.6727419 4.70923 5.2079134 -0.062170357 -7.618523 2.4735215 7.788847 2.715535 -1.6650606 -3.2275765 6.711339 7.71715 -4.515452 -1.3893574 -1.0551867 4.1815867 7.416867 -7.725147 -1.2649431 1.3042823 -6.3450174 2.9418015 4.4657345 -0.3090296 -10.142106 2.4842823 -1.6019437 1.0843834 6.3244314 1.0380532 3.637134 -6.188321 -4.4398394 1.1059062 -2.063311 -4.659245 6.3510146 -4.384213 5.1958137 4.2728004 -3.254596 -1.1487713 -0.8878052 2.2116873 3.8790007 -1.1306161 2.2526677 -2.2827775 4.0792704 4.0747237 -4.0508513 -2.3785732 5.920039 -1.6276692 -3.8659043 -1.2292258 5.0984607 -1.8666708 -4.8331556 3.0220118 0.10103479 1.4993284 5.3203707 0.9049738 0.59922624 -0.5138092 -3.9443538 1.122927 3.2648764 -1.4491726 -0.18004249 -1.8916117 0.7033163 -6.10496 3.3523982 2.1224775 -2.382859 -0.094514996 0.26432315 0.19072194 3.6439576 3.1604595 -1.8082366 4.949808 0.81433225 -2.4819295 4.265314 0.8214569 -2.73915 2.7912095 -0.110699266 -1.5671879 2.1005363 -1.710764 -4.385022 0.15651408 -6.135018 -0.35061526 2.6059942 -0.59922844 0.93270797 -2.4862664 0.31731194 4.7233214 -0.66404235 -3.2961457 -0.83587277 0.9736507 0.43772903 0.37314394 0.29058066 -0.30406013 2.944014 -2.1776607 -1.8169146 -1.6969675 1.4924049 -1.8251315 2.2409782 -0.05337452 -1.4982578 2.725548 2.5899935 3.5763414 2.5421686 0.74354005 -4.8069124 -0.85968804 2.501121 -5.9515104 1.5369723 -3.7706268 -0.00021536648 -4.631802 -4.6271772 1.7048295 -4.3640184 0.6550356 0.7715912 2.0715122 2.0305727 0.7941949 0.9288623 -1.6727605 1.5399457 7.825197 7.0751357 -2.7076542 2.654596 2.5043263 1.5446815 -1.3825063 -5.5212545 -3.8462996 -4.6363873 3.5606987 5.4440002 -4.5248375 3.1296868 0.57177806 5.359848 -1.4153086 3.7611792 0.7793906 5.597257 -2.1352143 1.5076813 -3.327432 0.55086267 -0.58868206 3.2851603 3.6511872	6-hydroxymelatonin is a member of the class of tryptamines that is melatonin with a hydroxy group substituent at position 6. It has a role as a metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a melatonin.
25017464	-3.6692727 7.2678823 -10.468801 0.98084533 -2.436838 -10.63231 -7.9746327 2.870551 -1.213783 5.7396817 1.6291417 -9.714963 -0.576435 21.415052 3.8673918 -0.7521889 10.843543 3.4329693 -17.969978 8.032521 -11.673625 -9.800983 -6.255153 -8.557276 -3.9585729 1.9170139 -2.2914243 16.809565 -4.4522367 -7.3719754 -1.3537052 -4.388381 7.077358 9.236655 9.313628 3.699075 1.3826029 0.140318 -8.616511 -1.6013494 -1.2593977 5.1404386 4.973609 -7.511769 -4.2158623 -9.011728 11.12295 -1.1904081 4.0624995 8.321544 8.764616 -5.229282 8.339843 4.7627254 -2.3904548 1.4653674 -5.4710016 -4.7964697 -7.555025 1.0141894 -0.9134371 1.7094126 -2.870201 8.161177 -3.8444295 -0.9739345 2.1229289 9.618743 0.44765413 1.4206785 -1.2532527 5.663813 -6.830458 -4.443326 3.406262 -8.69032 -9.98994 16.90365 14.715082 13.224944 1.6960281 -6.8652453 5.419981 7.9811835 -1.0929649 -3.902717 7.4923725 -7.4005866 17.559597 -11.013543 -2.1143632 -7.312778 -0.26621085 1.8617866 -5.9366374 10.163274 -2.3717706 3.1543174 -5.6689143 -2.0081148 -3.245003 -13.556214 -15.746884 -2.31874 16.022139 3.8665125 0.7855472 -9.792965 -2.5625253 9.041381 -8.189788 -7.759385 -9.083795 -5.7129087 17.222893 -9.94319 8.212382 -0.7520945 9.312965 12.905054 3.6630893 -0.58401245 -12.824153 -4.7653723 18.132965 -18.168976 18.499254 6.6122537 -2.3746483 13.506094 12.138899 -3.2382503 -18.360346 7.3907404 22.314812 7.078517 4.4152083 -1.8541647 6.7504973 16.849005 -4.8725643 -4.8070955 -1.8598285 11.225999 15.514192 -3.9859183 -3.374536 9.150151 -14.923987 0.9913951 8.876577 -6.2437987 -30.315844 3.3781168 -2.8515527 -7.0465503 15.346766 1.9121858 3.809798 -16.193474 -6.3204637 3.9864118 -16.027267 -6.3976192 3.7219934 -6.8416586 19.117119 10.9833975 -7.6587234 -10.921122 -2.2536333 7.3762813 11.983044 -3.1027157 1.2946213 -9.665724 3.3381886 9.595675 -5.9657884 7.5694737 7.2118683 -0.015369948 -9.941689 -7.6488686 10.069506 -10.759737 -8.371868 9.013746 2.7268395 0.028626919 13.515265 3.3583317 3.129671 -2.7459455 -7.9206533 1.901264 5.7318587 -3.0378525 -1.9759078 2.5209827 4.141493 -18.296429 8.449594 10.366947 3.0566275 6.390766 1.1533223 -8.088608 5.6619782 4.4702005 3.316105 8.793296 4.062413 -0.17996782 8.586781 6.213402 2.2406237 1.3883463 -7.8501763 -5.358139 8.259984 -20.304562 -8.202652 -4.438558 -14.122252 -8.018728 4.8566294 -8.177098 0.24444914 -6.7150373 3.966087 8.127093 9.660704 -2.1008892 -2.737147 -1.8219644 2.367083 1.2873878 2.48102 -4.6767826 0.9022587 -13.262707 -9.56552 1.5594854 -1.425267 -5.718069 6.1779885 2.1048079 -3.1441913 -1.757544 11.466716 12.374338 1.1714699 4.635342 -7.6011844 5.411014 11.902914 -13.478047 0.9190658 -7.2622075 -6.655209 -3.7792962 -17.38207 0.73558533 -18.303207 -0.9971987 -1.1611531 0.5086446 6.3734236 9.056723 4.7170906 -8.783824 -1.9437336 15.870649 13.28268 -11.612113 4.8575864 6.89925 -4.444853 -8.706504 -23.007223 -11.1339 -11.328453 12.166978 7.6981997 -12.972671 -3.2780406 -0.75904024 17.116846 2.1107662 -1.954485 -4.174602 20.507359 -5.8459477 -0.47333658 -12.497973 6.4192452 -3.785102 -1.0730213 7.570399	Jaspamide H is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an antineoplastic agent, an actin polymerisation inhibitor, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
24793927	0.13232854 8.525116 -2.352232 -6.949076 1.3262693 -6.4440475 -12.209114 3.7867289 -5.093549 3.9189959 7.9535823 -8.581801 -0.052476034 10.728983 3.9102962 -2.0779412 4.4912505 1.1240281 -10.447393 7.018056 -6.7329974 -0.73004425 -4.497431 -9.521858 -2.9433346 -0.26061493 -1.2047958 11.991652 -4.9873667 -4.6252375 1.4639914 1.5198147 3.750749 6.101884 0.57890904 3.3926883 4.0033374 4.5759335 -0.44361296 -2.0238512 -5.4663887 3.9828322 4.3343554 -2.8950443 -1.2268099 -5.7456164 9.768256 -8.340441 -1.2879342 3.3700907 8.997785 -0.8248537 5.673667 2.1658416 -1.6661018 1.6099317 -3.8028626 -3.7909584 -7.054224 -1.3486773 0.70746034 -3.5275712 -2.698831 5.8995657 -1.8136313 0.5699364 -0.48465535 -1.842961 1.2618015 4.865951 -0.53076065 2.8053865 -2.4726024 0.89622015 -3.527976 -1.006931 -6.355868 11.024196 8.19436 8.3003235 -0.14167747 -5.647553 2.6867611 0.862709 0.8348022 -4.231841 1.5717314 -2.580238 13.708924 -4.9633102 -5.1258216 -8.807117 -1.3591377 1.0891374 -0.40128732 2.288608 -1.1159421 -0.80792737 -5.3797884 0.5044098 -2.302262 -7.8158417 -8.685325 -4.624481 4.7159867 3.300767 -1.0936713 -8.320015 -0.5967707 5.43103 -3.435242 -3.9598227 -4.2360525 -2.310891 9.731594 -6.8651085 2.3330147 2.2502513 3.6030173 6.8708205 2.6033843 -2.479323 -6.0393424 -0.20803382 10.385063 -10.359072 10.811592 7.5522995 0.026481092 3.079723 5.681542 1.0068423 -11.364819 5.2382503 11.333515 5.0777636 -0.54995733 -3.7182796 3.722812 6.825796 -2.7482047 -0.044030055 -0.11624059 5.0339823 9.769028 -9.723363 -2.9862018 4.8794804 -9.223636 3.579386 9.924662 -3.6881955 -10.940016 1.2360191 -1.6471422 -0.5417397 5.3012075 1.7677321 4.297556 -9.953498 -5.1277266 -2.0349355 -7.9671664 -3.5981164 4.265289 -7.7909827 14.627368 4.757918 -3.4013877 -4.021648 -1.4421401 -4.835544 9.438007 -2.7930775 3.5465145 -4.5881534 2.0641754 1.345987 -5.9106016 2.1213348 6.8361163 1.0470392 -6.2963142 -2.020834 6.669154 -0.073390245 -5.024947 3.1801353 -2.625673 1.3884107 10.765223 -3.627106 1.7582209 -2.945491 -5.963898 -3.3713381 1.7975938 -2.0905046 -0.06129825 -0.20333144 3.808916 -8.637448 1.2421914 5.136784 0.6231397 4.808381 0.027873572 -0.7128908 7.045179 7.3903384 -1.2233223 6.4587674 3.1014938 2.735962 7.189378 3.590123 -1.4606198 2.022001 -3.5150294 -1.0570538 7.276891 -13.44226 -9.942463 -5.2607493 -7.3913927 -0.42031252 8.519651 -4.9778285 1.1382965 -3.1176727 -1.2221112 8.465789 3.8436544 -4.701403 -1.5223923 3.9895473 -2.615117 2.298372 2.6847649 -1.2847873 1.0868826 -8.073714 -7.485786 0.12117843 -2.627158 -3.7697027 6.436552 2.1078875 -5.940155 0.6791643 3.9520092 5.9743285 8.819469 -1.7275448 -7.18729 3.0167308 5.667703 -7.768041 -0.3126161 -8.722677 -3.466026 -3.5972166 -6.454136 6.623733 -9.039823 -1.6016792 -6.2341876 1.2795434 1.2082841 6.7646713 -0.01403296 -2.2129197 3.075051 9.214043 16.086123 -7.4235764 1.8534987 1.9402697 -2.443554 -0.85424274 -10.614173 -8.533472 -6.124068 7.31872 4.695385 -5.799843 3.8513374 -3.2305546 5.7545123 -2.4263659 3.239246 1.0730604 10.864434 -3.0390482 4.040149 -7.613172 1.4031959 -0.2463693 -0.21947618 6.812364	Dafadine O is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a ring assembly.
25244784	6.38565 7.657369 2.4174848 -6.9251895 -2.7238305 -5.1757293 -6.6702275 2.5054548 -10.039082 8.2793255 12.480881 -4.998622 6.124028 2.2505114 1.8864303 -6.296795 6.157163 6.4113503 -11.985859 2.6997426 -1.3904916 -3.1555736 -0.83428067 -8.502864 -5.8517876 4.286634 4.6339555 11.708068 -4.4305487 -7.2606325 -1.2110679 -5.066004 -3.7034786 4.657241 14.234572 6.86792 0.46606693 6.9200993 1.0739571 5.1915627 2.190079 -7.629453 -0.72079706 -0.7732142 -6.6565804 5.5450206 -0.6483829 1.0587316 -3.2611508 0.8254976 7.916275 5.6118555 6.0938535 5.79235 0.53579414 -5.0609555 -2.8859346 0.2326302 1.5900371 -4.544726 1.3847067 -6.477299 -2.7258 9.587199 3.5046628 1.2443163 2.7795131 -0.77150065 6.2299094 -10.126977 6.352341 -1.9759926 -5.339156 0.057668883 -2.2304904 2.2914758 -4.1742015 7.3312984 3.7777681 3.347717 -3.2105348 1.2951727 1.3547931 10.418196 1.3726649 -0.23660018 -3.8331594 -0.9771029 9.068107 -6.40158 3.181065 4.189703 8.168094 -2.3660028 -3.202034 -0.014037818 -1.0446186 0.9672418 0.7672185 3.3356934 4.141922 0.2654158 -5.5229826 -1.1728942 -7.1662993 6.5155487 -1.0299666 0.028551608 5.1098275 5.2872763 -4.287697 1.0523391 -11.234346 -5.360868 -1.4613175 1.4581016 -6.9310236 6.934118 5.901787 9.204951 13.682221 -1.7702391 5.866621 1.63788 8.281996 -18.123898 8.473708 11.593144 -3.8979478 9.164073 9.122729 -7.0115128 -4.414028 2.6474354 7.439863 -5.03805 3.1912374 -0.3623101 11.780901 4.673944 -2.4470408 0.5781704 3.4723208 4.6146812 7.824906 -14.5892 -3.884385 8.332488 -7.3602467 -2.8501809 -2.805951 -2.0805628 -9.677489 2.5946026 0.31748068 -1.1593398 -1.0066185 7.7092137 13.375925 -2.0841188 -11.467269 7.6536403 -0.21053983 -4.9533353 9.587891 -0.14804213 1.1181725 11.42585 -3.4540555 5.1488776 -0.1367921 8.092704 -1.0184786 4.611328 -1.5648819 2.9628417 10.977798 2.346678 -4.8801904 -4.150294 2.9213111 2.8655527 -5.364201 -1.1003981 5.553408 2.5093179 -5.4982047 -0.8717371 2.1361172 6.1684904 2.2371535 11.697163 1.2630978 -2.6746497 3.2929988 6.063081 7.42277 3.0368829 6.2772 2.9585514 0.8899753 2.645961 1.6861454 -0.2897047 1.7709845 -5.316711 1.6181412 -5.3193626 4.0979366 -2.776304 -3.6389346 3.6897244 7.293906 -8.369631 5.47212 -5.632984 1.1611867 -7.4458942 5.7836566 -3.1401923 -2.700165 10.044526 -6.1821346 3.4636295 -14.4741 4.5818915 -6.648415 -1.7833984 -3.7856896 4.5183105 4.2658534 2.1715162 0.42735204 -4.4291377 3.0966609 -1.0445993 7.028441 -5.141856 -5.863507 -8.1148 -3.6495664 -1.6269072 0.9536658 -3.7911668 -1.0403557 6.237235 -2.4538908 1.6177025 -4.049417 11.0546055 8.046472 1.6041836 -0.21319947 1.5890301 3.4126709 -5.4771047 9.9585705 -1.6940577 -8.638817 -6.789921 4.894145 -6.058574 -4.118209 -3.5437794 1.2399563 3.4220397 7.5876193 -2.916504 8.379393 -1.8669565 -5.4419694 -2.6873236 1.7116425 3.065628 -2.4265378 11.600062 0.5645216 3.523586 6.208479 -5.117963 -8.186084 7.337547 -4.8190584 1.3774008 6.9923215 7.1946306 1.7868314 -3.5858305 7.053111 8.238756 6.1792374 3.1009219 2.9453669 -0.39193496 2.7804418 0.07814678 1.5155641 3.0940769 2.6714814 2.193703	(5Z,7E,9E,14Z,17Z)-icosapentaenoate is the conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid.
50986247	-1.527354 3.5744734 -4.992531 -18.596006 -8.5364 -7.0072165 -9.71153 8.006029 -9.013897 15.46444 16.050667 -13.854758 14.60229 11.848654 11.5742 -13.648443 11.194309 1.8349987 -28.393883 -11.087819 1.6505495 -12.066904 -5.557034 -21.421743 -5.990805 -2.465092 5.8349953 35.607853 -10.991435 -12.497021 -2.5147917 -1.9940019 7.284958 5.453722 17.250694 10.727318 -1.2367604 10.144191 1.5094236 -0.78322774 11.700806 -7.5644546 -0.38026315 -17.644356 -13.982096 4.504954 2.851307 1.4721154 -0.8394382 13.476648 15.494361 -7.5273914 18.12984 19.113888 9.240044 -4.1938643 -9.67369 -7.489487 -3.2609448 -14.021494 7.3191247 -13.996516 0.03824964 21.92515 -7.693817 5.254929 6.030065 -6.919066 14.848185 2.4275112 11.792353 7.083697 -20.912357 4.846268 -7.9776773 -0.073946364 -14.898704 9.53482 12.443724 -6.546883 -11.986947 -0.97350967 -6.5818906 8.54632 4.901855 -0.15737765 0.7665334 -7.320729 17.888077 -5.5604157 -3.1104941 5.1953325 19.121622 2.0490983 2.1864493 -0.12055835 10.971764 1.7679096 4.55729 -3.2814271 5.7460704 -5.7727857 -17.919731 -9.944756 -7.3160467 11.042859 -1.7921735 -6.133923 12.746418 7.0827365 -8.025493 4.565227 -23.492117 -3.6178253 -4.517826 -9.811415 -7.7298985 6.4505515 11.561319 26.680098 19.42962 3.1176763 17.87902 7.5624285 6.649433 -32.644363 17.850437 19.362862 -5.7475715 17.348076 13.182479 -4.7000904 -21.285538 10.478982 21.359463 -2.1079614 -3.9844508 5.6912045 37.355087 20.67585 -17.192646 -0.20762476 -4.004277 15.382258 14.420661 -49.030094 -6.3686943 4.069656 -30.037237 4.94925 -8.506807 -2.6897213 -36.109756 15.247539 6.534363 -1.9997547 14.065803 22.973305 31.261333 -15.756791 -30.880274 7.826975 -4.0437036 -19.886118 10.546967 -3.1790023 5.7362337 23.156515 -13.877696 3.2044914 7.657484 20.477621 -0.3690998 7.501132 -10.141105 -6.973582 23.826067 18.555088 -14.898702 -11.558688 3.4562376 0.08422639 -18.29172 -3.6785324 20.120817 4.5089197 -13.381821 3.206015 0.766431 7.448561 1.7955039 24.228905 8.856488 -7.417422 -0.06368704 3.170119 15.124664 -0.0002539754 5.3507104 8.6057205 0.5426377 -1.7135388 11.208231 10.382491 -3.944348 -7.0765123 4.7908454 -8.747287 7.644374 1.3963981 -14.380996 10.814845 1.4682157 -20.210554 11.1872835 -5.6076922 5.3192296 -0.6588514 15.85081 -6.094781 1.6259422 16.546286 -16.819456 9.13978 -28.547094 12.638501 -4.3214107 4.2308927 -1.1183461 3.6401887 4.663581 7.7561255 -8.801001 -13.665996 6.0660205 4.2089663 5.755666 -10.639608 -8.1845875 -17.238796 -3.452724 6.093613 -0.81478846 -7.71466 -4.4205894 7.5521827 1.2018936 -0.62758493 -8.286338 19.347435 5.8498483 0.6455553 2.7564232 3.255643 1.938828 -8.32378 11.868705 -14.237914 -6.106085 -8.480391 -3.9891858 -24.67391 -12.072189 3.0235903 -2.5675023 14.78484 7.6373224 8.164864 9.192507 -2.7541797 -8.921222 -7.672174 8.434672 13.293633 3.2509184 12.770026 1.0799943 6.3181376 10.541515 -1.631448 -26.444473 18.034454 -16.029226 -1.4538484 16.590065 -4.486893 -0.35230005 -3.5584133 24.486702 16.468367 17.454922 9.20762 13.729416 4.9250107 -0.23162189 -13.467728 6.538143 7.533988 6.5866146 5.6950445	2-methoxy-6-all-trans-nonaprenylhydroquinone is a 2-methoxy-6-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
441891	1.9913957 17.067333 4.5978436 -4.1821737 -2.87543 -37.735107 -4.326256 -2.7351139 23.063854 15.4403925 3.9974606 -12.07354 -19.56495 26.461357 11.786662 -1.6807498 20.007929 -15.598751 -51.268547 23.996157 -16.734144 -35.55883 -27.502872 -6.3953195 -26.792662 7.9141583 1.3850806 25.0201 2.1430306 -15.803931 5.562903 -1.1877662 1.7102338 19.27721 42.219067 -1.853242 -10.221548 22.149841 -5.7679725 -2.1524704 -24.195303 7.872694 8.071945 -0.9806585 -4.867133 -5.739535 0.77223194 8.292653 -2.3185022 41.099754 15.616047 -11.953608 23.135468 -4.081575 28.637394 9.456407 -8.157888 23.179823 -8.19043 -0.71947294 13.031856 -19.722582 -2.7476523 24.094162 -12.711681 -4.840792 8.1206875 11.8876915 1.9569914 -18.121185 -6.4896154 9.892036 -21.829018 8.659572 7.188898 -14.759338 -28.8718 29.598255 1.6087066 11.418589 -19.610067 -10.407529 -6.1427407 12.8973675 9.542691 -10.871539 21.014069 -1.2921392 25.609306 -12.266246 1.7800026 -2.1295435 -3.8634698 4.0189776 -5.2549653 -1.0480589 10.036807 7.5304704 -1.1644018 -7.7774916 16.382925 -11.9997225 -29.075758 -0.06251334 22.944098 13.87966 -7.2401853 -7.3288918 -4.9979963 14.804002 -20.268005 12.52433 12.373528 -4.321839 32.566765 -21.030647 -7.2453976 7.0219717 22.521868 19.435932 19.525238 9.767531 -23.022942 -7.8006268 17.889042 -47.016544 36.321117 16.714176 -27.147398 21.47503 3.0369954 5.912243 -28.763508 28.836494 44.79127 10.992931 13.836826 -1.4834706 31.089956 29.129463 -20.16904 0.634404 5.8489537 8.8021755 34.28361 -16.637938 -19.493252 31.228176 -28.087585 4.915366 12.050005 4.992458 -21.575594 8.61694 3.147593 8.313583 35.55079 21.063272 37.395756 -12.111611 -35.87842 4.8135734 -18.896269 -5.751835 -1.7991091 -3.8751228 55.382797 15.244522 -22.961317 -2.550631 15.346065 24.167269 10.484643 -2.6979208 -8.82944 -1.4326516 18.759802 26.397263 -8.048226 -1.4029766 -22.404085 9.772388 -24.587624 -0.89315975 8.225992 -6.912617 2.3701017 -11.745592 7.792315 0.9843218 17.545355 17.0872 6.3994503 5.3864384 6.950064 11.780496 9.122716 1.3634858 6.773131 7.6786814 6.574158 -0.88935715 16.673306 30.97009 14.784577 3.8544445 -2.89042 0.69819456 1.0246097 18.57445 3.4403346 -7.719046 -20.141293 -16.680315 -8.805198 15.887874 0.7708143 -1.2253215 6.66188 -10.038462 0.7251471 -10.382548 -2.778351 15.716162 -7.7687774 -23.499033 -21.200375 4.86398 10.547301 13.062517 1.3760307 2.2367785 12.106993 1.1002823 -2.5582294 3.6760108 24.164778 0.82971585 -24.647287 -19.285616 -11.471084 -4.7141633 -6.496429 -1.0164274 11.233788 3.901094 1.1610693 -7.3818455 -4.9474335 -11.771474 8.056235 6.4727955 -12.944125 13.335355 13.110036 20.973011 5.9389505 -28.602276 -9.294431 11.102956 -21.117706 -4.764908 -0.5788832 -2.0846515 -0.9446004 -11.32197 12.997901 2.517371 20.23385 -4.427592 -0.2745923 -2.5347755 -4.40724 6.890351 34.10547 21.717585 -3.382587 -11.226488 8.843855 4.1712656 -8.661979 -10.890546 2.4158807 4.3413315 16.546028 -21.627424 -24.61518 -9.825672 30.964167 11.437945 7.3443284 -10.91485 42.84901 -3.7072642 2.1551383 -34.265026 -1.1642458 -10.144105 14.494694 10.646816	Protodioscin is a spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of 26-(beta-D-glucopyranosyloxy)-3beta,22-dihydroxyfurost-5-ene via a glycosidic linkage. Found in several plant species including yams, asparagus and funugreek. It has a role as a metabolite. It is a steroid saponin, a trisaccharide derivative, a beta-D-glucoside, a pentacyclic triterpenoid and a cyclic hemiketal. It derives from a diosgenin. It derives from a hydride of a spirostan.
90002174	-0.4757766 3.6373632 -3.5320964 -1.4097164 -0.7161404 -2.516667 -2.459079 2.6560223 0.29958045 -0.48690075 1.5219505 -3.9613364 1.5936507 7.608054 2.3602629 -2.1393592 3.8693016 -0.6116145 -6.4228683 3.4983382 -1.8524549 -2.332791 0.34429717 -3.7486088 -0.12183781 -1.5681807 0.16396257 4.329637 -2.017591 -3.311329 -1.0867469 -0.16915777 3.161459 4.0065913 1.6061924 5.2761183 0.922296 2.2520127 0.1402266 0.7998709 0.6751188 2.4754694 0.97922474 -4.904418 -0.9877495 -0.33433646 4.5290394 -0.969891 0.84410137 2.550388 3.6960843 -1.5158846 0.7327965 3.8510633 -0.55180985 -1.6026375 -1.262929 -4.6858206 -2.2114146 -0.061694823 -0.6618053 0.17774063 -0.5344814 1.0665743 -3.4494789 2.216733 -1.6830268 3.7061317 -0.45713258 0.45525196 1.9315524 2.0838013 -2.4826813 -2.8112085 -1.6384565 -1.6369691 -3.765618 3.1513865 5.357794 5.6871634 1.2186089 -2.5825076 1.6225747 1.848725 -1.5775046 -0.84091413 0.016295679 -1.0201919 2.4468575 -2.4070318 -2.4768414 -1.1084844 0.6694386 1.5258418 0.23578756 2.139646 0.44577205 0.27943 -3.9701593 0.454659 -1.8588 -5.1064973 -4.465574 -1.3305804 2.9498777 -0.026714563 0.90941715 -3.4358478 0.4732047 0.017053172 -0.88561213 -1.2419004 -2.7040594 -2.5057788 3.9172952 -3.0184715 3.8583412 0.7220604 0.7885747 4.4562845 1.6831117 0.12503394 -4.0629444 -2.6780355 4.2352214 -4.1624327 4.6628547 0.802867 -0.25603715 2.023338 3.9193616 0.8212166 -6.3254476 1.5442941 5.2961626 2.0485048 -0.82541853 -2.1027653 4.194932 6.984912 -1.8179988 -2.202644 -2.401703 3.0246034 6.457335 -4.1726665 -1.0913956 1.9818112 -3.7791789 1.4862148 3.098595 -1.4846847 -10.489723 0.972523 -0.25338078 -1.1976651 3.7541718 1.0807236 0.52000296 -5.684859 -1.7864797 0.5039174 -2.6380868 -2.3965542 3.2041516 -3.1994948 4.7560596 3.78372 -1.8303716 -1.201272 -1.5427567 -0.3324925 4.241961 -1.3213823 1.2016886 -1.7339892 3.44644 2.2335238 -0.7623404 0.59256506 5.0005836 -1.2850503 -2.8023026 -0.7406301 2.5918555 -2.0357592 -5.583178 2.2108703 0.075572416 0.24448538 5.536415 0.43514723 -0.34649682 -1.7301359 -3.9113324 -1.0543658 1.4457247 -2.630331 -0.41539115 -1.3789053 -0.6040087 -4.475744 1.1250894 2.3196735 -0.9629245 1.4549583 1.2223704 -2.452768 4.7637796 2.59337 -1.0627422 5.5160003 0.7069618 1.0665822 4.4884543 -0.2588157 -0.84245896 2.3653722 0.37106863 -2.1527047 -0.2327713 -3.7405562 -5.0027704 -0.8518324 -5.2817063 -0.8384798 3.8484786 -1.845846 1.3008573 -3.4883423 1.881894 6.172312 0.1275866 -2.1572104 -1.2336552 -0.57491964 -0.5005635 0.1374098 0.6778313 -0.0816078 1.5696578 -3.4081204 -2.3969073 -0.1511235 -1.0092036 -3.171837 2.8589315 1.1519736 -2.046523 1.6847969 1.790537 2.5767317 1.5679634 -0.9435215 -2.1469364 0.25406402 3.0208142 -3.4383426 1.4954177 -4.216365 -0.40179276 -2.241605 -4.2979302 1.7827773 -5.941451 1.0518023 0.27770945 -0.3577273 -0.47797784 1.3808619 1.563585 0.16299644 1.6287785 5.353626 3.8382657 -3.411375 2.642685 3.4428892 0.11474511 -1.8756582 -5.1644025 -3.3506117 -2.7742536 3.7019038 1.6699612 -3.3567863 1.234358 0.82707155 3.783044 -1.0467341 1.1029993 0.28011477 4.791239 -2.957887 -0.04082484 -3.1125638 0.6388563 0.94066656 0.7077034 2.598264	3,4-dimethylindole-2-carboxylic acid is a member of the class of indolecarboxylic acids that is indole-2-carboxylic acid carrying two methyl substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dimethylindole-2-carboxylate.
46878511	6.1474843 6.4207053 -0.34000048 -2.7446318 -2.5633576 0.88855565 -7.21934 3.9974782 -7.145386 6.4643617 4.4449635 -3.8099582 -1.4409887 7.0455623 -1.0191355 0.60086304 9.677589 1.8486001 -2.593289 3.653757 -5.414198 3.0163286 -6.748396 -5.7143807 -3.4006739 0.92437935 1.0849279 11.373282 -2.5068932 -2.3895283 0.7764992 2.4432933 0.65547264 4.082972 4.3686047 -2.0614011 5.052805 1.8968052 -2.6010604 -0.55183035 -6.929191 -0.54448354 9.131001 0.21181107 -3.4230552 -0.24157158 6.3057036 -5.0148773 -3.6718948 -0.050107166 5.3296385 0.5640791 1.0901343 -2.53235 -3.3005552 4.015226 -0.31765097 0.91964996 -4.805638 -0.743509 5.4047456 -4.733865 -0.74055034 6.6917677 1.4849255 2.2746563 -2.5212085 0.06084081 2.3352463 -0.32109347 -2.1165648 2.5765483 -1.3896794 0.6415963 1.2759159 -1.7263935 2.10154 10.357481 4.612067 4.454198 -3.7542636 -2.9805436 1.0164126 5.099426 2.1987605 -6.2752876 4.0875535 -2.8409948 12.750465 -3.1716177 0.7668229 -5.819992 -2.7527006 2.4785798 -2.9514499 6.234136 -5.1889186 -1.304217 -4.8529477 3.3359663 -0.9398053 -4.8432755 -5.6704574 -0.85819393 2.1189258 3.3025463 -3.5081625 -1.7524073 -1.0392985 5.3330793 -2.708145 -1.0980215 0.01570186 -0.86888266 7.576899 -5.5990906 0.06732836 0.39911416 3.6022637 6.3250184 -1.848193 1.3742487 -4.801955 -0.24046126 4.865422 -6.7524757 5.5996156 4.537027 2.3313913 5.944655 4.351533 0.46581247 -11.384871 6.0593567 6.813284 2.0849857 1.3563298 -0.70800114 1.2006224 2.8268893 -3.0209742 1.220169 4.3843656 6.0139656 4.517151 -4.2775307 -5.5133805 7.6189966 -3.8662064 4.179043 2.295953 -3.9955657 -4.3347864 2.505186 -1.8593254 -0.7973683 0.9076572 2.1135252 4.2287364 -3.2340562 -1.8742508 -1.1908603 -10.069237 -4.590155 -4.625119 -4.374933 10.107433 4.81217 0.007542476 -3.9472563 -4.0280204 -1.2321573 4.683524 -1.5831822 1.2939237 -2.6796253 -0.97285384 2.616074 -8.616058 0.22618327 7.232398 -0.033886056 -4.2146163 1.7594569 4.8355236 0.530851 0.3408189 1.2664514 -3.6506991 2.2936475 7.6752467 1.4399368 4.326522 -3.625232 -4.2695785 2.0251665 0.75586796 -1.8576546 0.30929333 3.4546523 5.133836 -4.8198533 2.5680172 3.6615515 3.322408 3.991981 1.9646685 -1.363777 1.2767193 6.810117 2.1500354 1.2906452 -0.7103814 1.0516461 5.336556 0.4844883 -1.2251515 -4.5961275 -1.3647051 1.3582788 7.0653315 -7.0486593 -4.127594 -6.7205567 -4.5967474 -3.5238054 -0.4957857 -1.7015958 0.17172198 1.9052098 -3.7381587 0.38738197 4.172695 0.9803029 -0.23604244 3.3683455 -0.5862562 1.911304 1.364148 -3.8516781 -2.1028883 -6.605958 -6.4787245 0.18835342 -4.715575 -0.18864504 3.165219 1.6514369 -6.192098 1.2282295 5.3817973 6.5680246 7.999647 1.098903 -4.722581 3.822442 4.0366535 -6.654153 -1.2940742 -5.6382775 -5.3389206 3.1026943 -5.077 1.345215 -4.828572 -3.6252937 -2.2633421 -3.035426 5.0440445 6.4670258 -0.48855022 -1.08182 -0.98744226 5.619488 10.183191 -5.904304 -5.2676783 -1.3000517 -5.5795746 -4.623228 -9.369961 -7.0417256 -7.663713 0.7021873 1.6819258 -5.3653197 -0.44221994 -5.299643 3.8485112 2.1927953 1.130362 0.7129955 7.451001 -0.7290402 0.6075307 -7.1294355 1.1004673 0.6057657 -1.1200428 5.0130577	(S)-cycrimine hydrochloride is the hydrochloride salt of (S)-cycrimine. It is a hydrochloride and a cycrimine hydrochloride. It contains a (S)-cycrimine. It is an enantiomer of a (R)-cycrimine hydrochloride.
4622630	-1.6824775 2.9778717 -1.8453871 -2.096881 -0.13309264 -5.632361 -7.3166494 -1.7554189 -1.5125257 2.2952416 8.951639 -9.297192 1.8262086 14.864586 6.7244606 2.3466508 5.733153 1.2315252 -8.832865 7.0750313 -2.8881166 -2.0575812 -0.3495573 -8.100763 0.24679767 0.89672536 -2.7418547 13.514156 -3.0034442 -0.642449 2.8448179 -2.2984574 3.3489385 5.035613 1.2300084 1.9341824 -0.4408258 3.064304 0.58425593 -3.7588124 -2.6872776 2.3258603 0.47687268 -6.5623827 3.475689 -8.70563 8.332273 -7.5672836 3.5272694 5.5199704 4.9792066 -3.8730016 4.072465 3.0752678 -0.14406098 2.484857 -5.464043 -0.72918594 -3.2605743 -1.5940714 -4.5301123 -2.881838 -5.168656 7.472701 2.6123276 -3.5779521 -0.084163524 -0.49905062 -0.010005072 3.9948905 1.3374189 0.091747686 -0.5358763 0.8955302 -0.4274673 -4.6023235 -9.22243 11.700656 9.475087 6.721897 1.2378658 -3.4868011 -1.221854 1.2187253 1.1837877 -2.5777826 -1.11427 -5.258002 15.733533 -4.922147 -2.1296186 -5.181795 -0.64393187 0.30967033 1.053917 2.740113 2.168094 1.2688116 -1.9217153 -0.048629448 1.7625192 -9.36871 -8.607498 -1.6804876 3.1927338 4.519176 -1.8701081 -9.443739 2.0875897 3.5784287 -5.042095 -1.1333705 -3.8193212 -1.41997 7.493434 -3.8475485 0.8092336 -0.10757845 2.520039 4.7345614 4.423828 1.1894488 -3.4213862 -1.315799 10.101678 -11.678255 8.180912 5.123607 -4.2539887 5.052326 2.241704 -0.3185585 -9.623725 1.3302627 9.048096 6.7464433 0.6014894 -0.5968079 4.370471 6.96699 -7.220055 -0.49307236 -1.6788338 2.2509234 7.3039613 -8.224072 -2.180567 1.0680212 -6.589007 3.7718632 5.161785 -4.127766 -12.72058 2.058599 -2.0064101 3.3345697 5.108264 0.8873284 2.5093875 -7.023601 -6.0673795 0.94845194 -4.83955 -3.2491648 5.7891493 -3.020603 9.604119 6.062537 -2.8915668 -3.3341513 1.9535081 2.5222557 5.8311477 0.36111563 1.4758744 -1.8487272 2.2050889 5.137683 -6.744643 3.033323 3.6130557 1.644031 -7.4242706 -5.320582 5.696077 -3.1816678 -5.5434723 3.7509363 -0.79223216 4.1146436 4.348038 -0.87837666 3.129796 -0.6613045 -5.7800536 -1.1352458 2.8827257 -2.2769532 1.0330313 0.5618366 4.4394274 -6.7691216 5.412851 4.3343573 1.1486478 0.119573705 -2.29996 -0.2363916 2.757247 4.9359813 -3.965063 3.493944 0.17535155 -2.31118 3.1312096 1.9898881 -1.3795521 2.6928906 -0.052227527 -2.052571 6.3144736 -8.751808 -5.9851108 -0.48445606 -6.72301 -4.9754534 7.4813776 -3.1215122 0.16176036 -4.092709 5.7714634 9.422644 2.6023617 -4.2304792 -1.1793469 3.734404 -1.808453 1.8698163 -1.5234008 -1.163485 -0.65257084 -6.520232 -3.5550869 0.22131012 -1.4101623 -1.4870915 4.8537283 0.8527766 -1.929605 0.56618714 -0.6704455 8.019071 4.989576 -0.89370847 -3.7337663 0.37251484 3.246441 -7.6546946 1.1791061 -4.969534 -2.8288922 -3.7804406 -5.3645887 2.2032754 -8.497631 -1.0635006 -3.186947 0.93015045 1.7134695 5.691843 1.8976302 -6.088792 1.5836039 11.869779 9.508288 -6.8797455 3.084508 4.6149187 0.480663 -2.9712913 -12.8976145 -7.6677456 -10.073788 5.612419 6.8441663 -5.4177184 5.1739902 -1.8077426 6.576178 -0.19618812 1.0096929 0.92001384 9.250021 -1.4638232 3.2626603 -6.793144 0.8689891 -3.2476866 1.7247592 6.60215	Tembetarine is a quaternary ammonium ion obtained by methylation of the tertiary amino function of reticuline. It derives from a reticuline.
6341	0.34772623 0.31938013 -0.5815535 0.0940352 0.39365688 0.21708478 -0.38270766 0.34205133 -0.9159255 0.36403632 0.48461226 -0.9892742 0.32020694 0.012322096 -0.6509353 -0.5103773 0.09957578 -0.59632814 -1.499535 0.42368364 -0.5983621 -0.56200373 -0.50072557 -0.7066954 -0.16846007 0.36807287 -0.55963576 0.5545809 -0.047505394 -1.4822313 0.09814756 -0.4906972 -0.18237829 1.2245015 1.2854623 0.0015110038 -0.50084186 0.57381594 0.7650403 0.18893367 -0.2990616 -0.28579804 -0.011822812 -0.42941898 -1.155575 0.012908056 -0.12782726 0.36411035 0.4624982 0.69092196 -0.110707924 0.03924749 0.080705404 0.53064024 -0.3021391 -0.06644577 0.8381809 -1.0728185 -0.53869444 -1.0064267 -0.6358335 -0.33376032 1.3593014 1.3425889 -0.31440294 0.44506913 0.3082981 0.025812507 -0.34448844 0.47195947 -0.22214533 0.30130824 -1.2706895 -0.15598279 -0.16823214 0.032878585 -0.22012146 0.8587331 0.31416905 0.74909735 -0.6558471 0.025663689 -0.21742167 1.5071317 0.25873655 -0.2728019 0.2577511 -0.02918712 1.4858055 -0.24184488 -0.30079865 0.1931925 -0.4251843 0.049685016 -0.09458621 0.35824388 0.28787705 -0.18715963 0.6153385 0.25617975 0.48083168 0.049081847 -0.021057807 0.2846655 -0.124552794 0.0570407 0.8259472 0.14051035 -0.12298146 0.6997519 -0.71248114 0.016055703 -0.8657931 -0.3467784 0.29285815 -0.088320255 0.38391638 0.32885727 0.6770177 0.70993876 0.3280176 0.32478967 -0.7662782 0.3617984 -0.14454709 -0.7061303 0.5834375 0.9497659 0.5570766 0.67644787 1.3152784 -0.42740935 -0.62467515 0.9713869 0.42715397 0.16203058 0.061819866 0.44350946 1.4886066 0.5857426 -0.1297341 0.30160385 -0.18958034 0.3054309 0.93248814 -1.0076975 -1.1337401 1.5723565 -1.1954172 0.5644137 0.22675294 0.35300338 -0.64470613 0.29912844 -0.5793663 0.4542979 1.2120932 0.77439463 0.57332426 -0.49777794 -0.7581911 -0.21426955 -1.0090487 -0.33363178 0.4852388 -0.61632544 1.5210607 0.88950914 -0.63120735 0.4302867 0.2956338 0.9362647 0.36285052 0.22027221 0.1825408 -0.25192058 1.0947267 0.7757372 -0.8084084 -1.2201188 0.091996595 0.103243575 -0.4521224 -0.55441606 0.891642 0.54403394 -0.2199477 0.023942253 0.29674307 0.2602415 0.78845733 0.9521263 0.19011769 -0.17207937 0.2567467 0.30292463 0.1775238 0.45975882 0.6200079 -0.1308644 0.055236027 -0.70448583 0.55093515 0.45669287 0.066317245 0.07950786 -0.28290167 -0.03068611 -0.23840313 0.3933407 -0.38327798 0.26381132 0.44640243 -0.6060362 0.7140714 0.53543943 -0.43761638 -0.077053875 0.004876435 0.30370796 0.22241208 -0.4001616 -0.25881767 0.68749166 -1.634348 -0.09831008 -0.8041095 -0.56812483 -0.3087829 0.16465297 0.32422394 0.489913 -0.34261736 -0.0945075 0.17269936 0.671258 0.91666347 0.22306232 0.25117165 -0.20442154 0.040688336 0.19402233 0.55432624 0.84902024 -0.042517498 -0.523646 0.64891034 -0.14290838 -0.29410288 -0.049818523 0.66465855 0.100030065 0.06429088 0.2749952 0.5809057 -0.07746521 0.19095504 -0.91710913 0.03727062 -0.63142085 0.036354557 0.1715296 -0.93387246 -0.38200462 1.0083679 -0.33886552 0.8775456 -0.25465855 1.0809256 0.36634767 -0.6595917 0.11670306 0.3338901 -0.02533985 0.6330824 -0.3221259 -0.015711531 0.01405184 0.55463743 -0.20277604 -0.24287489 -0.7973444 -0.056819573 0.2657906 1.1147379 -0.47875974 0.15761907 0.15280914 0.08767402 -0.0071107447 1.0564064 -0.020551905 0.9112642 -0.37812594 0.47767377 -1.096843 0.12588519 0.26968968 -0.49838305 0.61299664	Ethylamine is a two-carbon primary aliphatic amine. It has a role as a human metabolite. It is a conjugate base of an ethylaminium.
132282134	9.543735 21.910578 7.86513 -10.01585 6.355137 -29.383394 -5.803464 16.657242 7.564908 15.755476 18.957289 -14.631363 -3.6663601 10.205234 7.244114 -10.504723 7.9303784 -0.91271627 -40.526012 15.279859 -23.908966 -24.21823 -21.385052 -20.888828 -21.496767 10.16678 5.1032166 23.20146 -9.247665 -17.625721 -0.32803214 -3.622312 2.4106052 18.94373 27.964293 9.808937 1.828056 24.899134 -1.755789 5.5136304 -17.312223 -2.1001408 -3.4132578 -7.948354 -18.724596 1.1449718 7.7288647 0.6608426 -4.2039685 13.73787 25.999823 -2.616586 17.703096 9.886203 23.071209 -6.8271856 1.3585137 1.4368825 -9.532857 -12.43778 6.016766 -14.635028 8.347636 18.606459 -2.5788665 -1.5371313 8.599444 2.8599272 6.8593497 -3.64461 1.0712242 8.431283 -24.231644 10.422706 -2.3518565 0.8320988 -24.743204 13.17769 7.1034236 8.209079 -14.759043 -13.235765 -1.5478871 10.1063 4.896788 -4.3651905 14.1963215 8.557582 21.515146 -11.889988 -4.0282865 0.92500496 8.499735 2.5741558 -9.526009 -1.5959017 16.99228 -2.5191095 7.0969963 3.7809503 14.107853 8.817689 -14.701197 -2.396803 -0.8714188 0.84777564 0.15461716 -3.7525601 8.680454 25.870548 -22.497597 -2.5210643 -12.489402 -3.5464745 21.107237 -3.2971373 -5.597219 2.9770029 18.9473 16.99916 25.24501 -1.8253844 -28.031094 -2.117174 15.250061 -35.21944 34.912376 20.379229 -7.3152785 24.593067 14.908895 -2.4486635 -23.215195 23.993078 31.911015 2.7030122 11.722467 -0.39299682 32.53659 20.43468 -4.065324 -5.5372777 4.394163 18.418678 34.045696 -27.71194 -8.842609 34.897877 -27.989424 2.9337857 17.466028 3.4048603 -25.701336 2.22581 -7.2909384 7.2911925 23.33442 25.373503 31.196331 -13.242951 -21.975899 4.05845 -23.570938 -12.426152 12.470981 -11.975607 34.71892 18.07208 -22.982328 0.5609416 10.611972 18.229015 11.411332 -7.4002137 -0.20647097 -7.3819337 30.321299 14.178794 -2.6843548 -8.673492 -0.585185 0.35237676 -12.081681 -2.837148 13.396278 0.48554534 -3.4531093 -5.7453856 4.8801804 1.6362319 17.042744 18.35949 2.7819834 -2.3807054 -6.353126 7.9322515 4.2307982 -2.0306542 -0.027661055 0.6331481 -10.255661 -10.246154 14.247985 22.198044 5.0142274 1.1373004 1.9867092 -3.8325467 12.513233 14.638164 1.6940017 1.7237437 -1.3692635 -1.3143463 -1.8014051 12.853424 -4.8118844 5.8657784 14.650659 -2.6820345 -3.5081072 -6.245278 -10.940383 10.537241 -22.208439 -12.159747 -8.67203 -0.038381767 1.4850502 0.46686202 -0.825191 14.233868 -5.162963 -7.330172 0.34887773 1.6580516 24.840523 -5.4958076 -7.186625 -7.691197 5.8928657 -1.8114095 -1.3086878 -8.007981 15.918175 1.5329373 3.9500136 -7.664441 -4.539548 0.40472618 16.857727 8.22266 4.5078316 2.4505 -0.2995797 9.404473 8.151913 -25.885502 -8.258881 -4.475175 -3.752225 -10.527613 -3.5349548 -4.9352 8.7506895 -5.3613296 8.768633 2.8967118 14.487099 -7.3469534 -2.0847802 5.3385615 15.129946 -0.92163706 25.924728 11.939583 -1.3937762 -16.37378 3.6440938 3.795784 0.9097359 -8.276835 -9.375512 0.13084784 16.874176 -10.603293 -2.572153 -9.94287 13.265288 -1.5978489 17.916842 -1.2332221 21.273949 -6.749171 6.1029444 -22.15857 -2.2464542 8.001281 8.262662 10.305359	Oscr#15-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#15-CoA; major species at pH 7.3. It is a conjugate base of an oscr#15-CoA.
9338	-1.4613345 1.8721232 -1.5351708 -2.1263273 0.09030609 -4.3930073 -1.6689583 1.670901 -0.84899384 0.4462756 2.3806891 -3.127153 1.1592894 3.3144417 3.1093502 0.06697285 2.256838 0.4123757 -5.364486 2.9428551 -1.5866176 -3.4417644 0.70193523 -3.9602065 1.4165789 -1.3209548 0.39877707 3.2369914 -1.4488934 -1.6959977 -0.49608403 -1.0347058 1.8212863 2.4817936 0.38898364 3.092174 1.1763871 1.2132607 0.54926825 0.44025427 -2.0348473 1.5049443 0.6680775 -2.772763 -0.59332305 -0.43193054 3.5368156 -1.1109369 -0.056681514 3.8122683 3.527587 0.7052332 1.0461024 1.9508946 -1.1760703 0.6131099 -3.390174 -1.8772618 -1.175299 -0.703268 -0.71884525 -1.8000177 -0.12578464 1.1223032 -1.6130104 0.58242553 0.45197073 0.84222114 -1.3525664 2.6985533 2.2175136 0.30879933 -1.1664737 0.044306904 -1.5940996 -2.6219058 -3.3858287 3.351994 3.36081 3.617696 0.7134488 -2.6307473 -0.20798631 0.15333617 0.23085085 -1.6536392 -0.6345758 -0.89448714 3.910709 -0.7996753 -0.55589974 -2.755797 0.012782544 1.5195662 0.9575739 1.2648631 0.6178999 -0.34831893 -3.9250448 -0.3305356 0.45585352 -3.2464643 -3.9836495 -1.4918422 1.8130901 0.17417313 -1.2953522 -1.4256693 0.5105127 -1.2656138 -1.4320519 -1.6123369 -1.6630166 -0.7017827 3.0051405 -2.3870757 1.8032275 0.4192093 0.35148865 3.5305128 1.0628954 0.0980514 -2.912087 -1.3579389 3.358984 -2.3519385 2.3638463 2.8106523 -1.7015923 0.5658157 1.84017 1.2692989 -4.8881125 0.21706824 4.262628 2.841435 -1.4325576 -2.2747061 3.520588 3.0463862 -1.4716694 -0.66528946 -1.2539356 2.051793 5.554155 -4.5462956 -1.2792917 0.75897664 -2.9684172 1.1485611 3.956361 -2.2129183 -6.566931 1.6499646 -1.0627005 1.1758715 3.824862 0.61199355 0.0076079816 -3.5031376 -1.9363408 -0.28314936 -0.61732817 -1.3246301 3.0681667 -2.1824367 6.731811 2.1675334 -2.0132856 -2.395186 0.016092986 0.70658576 3.7328084 -0.57868415 0.8044575 -0.33585748 3.0815105 1.135963 -2.595453 0.9256346 3.4174597 -2.140201 -4.932054 -0.6571596 1.7237717 -0.7638789 -3.3037777 0.94179213 -0.8630063 1.1480846 3.3116186 0.16280141 0.85863036 -0.28058174 -4.030704 -0.30722058 2.804774 -1.1245531 -0.45223415 -1.1296513 -0.49617097 -4.2980843 0.97568375 2.3465214 -1.1777908 -0.70396346 1.2203302 -1.2497579 3.342401 2.0538778 -0.33900774 3.1003377 0.026799954 -0.31143835 2.8861613 -0.18050456 -2.1235209 1.1035565 1.2055893 -2.0897942 0.78738624 -1.9226917 -3.3258052 0.4675452 -4.019703 -0.4598689 2.0274136 0.4961347 0.32580668 -1.8668718 2.2591205 4.4320025 0.14122733 -0.9618349 -1.6533203 -0.1603739 -1.4774415 0.2913064 -0.77647644 -1.7425127 0.10315399 -1.8090184 -2.267298 0.21180867 0.9686077 -2.0786433 0.974187 -0.20693251 -1.361632 1.2386287 1.6635054 3.34266 0.5061656 0.36418927 -1.7892473 -0.50586545 1.6827729 -3.532697 0.87778497 -2.2123566 -0.72082376 -2.8961873 -2.6633599 0.8116129 -3.2702103 -0.4229827 0.71851623 1.0456833 0.68666756 1.5903437 1.6107783 -0.34370708 0.7930914 5.522134 3.370761 -1.3790376 1.4476018 2.285208 0.48954284 -0.42019695 -3.8571699 -2.212094 -1.1625019 2.395628 2.3885663 -2.70929 2.1234102 -0.026084527 2.5706327 0.29926914 1.5716234 -0.43110022 2.792428 -0.82673764 0.27455416 -2.761484 1.9372708 -1.4650955 2.3836946 2.1462905	2,6-dihydroxybenzoic acid is a dihydroxybenzoic acid having the two hydroxy groups at the C-2 and C-6 positions. It has a role as a metabolite. It is a conjugate acid of a 2,6-dihydroxybenzoate.
5352001	-3.5193818 2.3500128 -1.7285933 -2.2789402 0.4252359 -8.424709 -6.0331535 1.7993681 -0.32059753 0.63616866 8.800045 -9.6559105 -0.24101715 14.502257 7.643025 -0.61712915 5.2262006 -0.32655752 -12.642464 6.633831 -3.7062812 -5.2720766 0.6907232 -6.063324 1.0947667 -1.5422728 -2.0508778 8.685985 -2.9064639 -2.2226515 0.72356474 -0.6406058 4.971059 4.1021757 1.1514506 4.6617503 0.11022674 2.2069852 1.7574077 -2.4787598 -0.3706506 3.2699783 -1.5957437 -7.773598 3.4465113 -4.3808036 8.627571 -5.3678555 2.8755383 7.1787944 6.736718 -1.0420502 2.9604654 4.724631 -1.5311804 2.0856304 -5.59087 -5.195756 -4.319825 -1.8626232 -3.632743 -2.3441036 -3.122852 2.461825 -0.33016378 -1.598167 0.92770696 1.4412282 -0.88371783 5.1619754 3.0550673 -1.5606325 -0.78542066 2.104452 -2.7577906 -4.3536315 -7.8959174 12.14101 8.042836 8.269837 0.33234107 -5.434765 0.09515953 -0.46634716 1.3969679 -0.9537722 -1.3390772 -3.6760707 11.428241 -4.2130804 -2.2882576 -7.3353066 0.44184315 -0.14513479 3.1393847 0.93898606 2.2918305 0.055188343 -3.9488125 0.39656284 -1.1841182 -7.9259663 -7.443349 -2.7532885 5.0868587 3.3067153 0.5062846 -6.856241 2.87186 0.008397087 -5.2635026 -2.2063596 -4.4720063 -0.80002147 7.9712086 -4.1568937 1.894898 -1.2709109 2.9013352 6.7190895 4.6340203 0.51176816 -4.8060617 -2.324033 8.804732 -7.843721 5.6934366 5.447711 -5.856043 2.234828 3.765955 1.8892068 -8.435551 1.6765645 10.548536 5.8181887 -2.0664349 -3.4821494 3.0463302 8.279503 -3.7922325 -2.144247 -3.1431057 5.2470646 11.490346 -7.0489073 -1.0502664 0.67163247 -5.970608 0.87171316 9.224135 -3.596983 -14.509073 3.4336488 -4.4239054 3.363581 6.0621533 0.78615654 1.3026073 -9.020101 -3.8133001 0.3201242 -2.178032 -3.6706069 11.464431 -3.598484 11.574149 6.2682652 -2.939674 -4.1386137 2.027573 2.9367502 6.419242 -2.5115335 2.1669576 -1.9756544 4.905952 0.87136525 -4.951296 2.4799676 4.951466 -1.2668607 -8.398128 -3.7223048 4.05165 -2.4038389 -6.86124 4.018931 -0.3863478 1.0823109 5.0837393 -2.3007882 1.1390139 -0.042165667 -6.5775466 -1.5249393 3.5626593 -2.5807862 -1.903829 -2.1261315 1.6361443 -8.318173 2.2470312 3.0269198 -0.17716455 -0.060234696 -2.053939 -1.5879011 4.997825 2.4876642 -3.400797 6.066706 0.52766365 0.07514623 4.4228373 2.1009667 -1.4555364 5.8631988 -1.5100348 -4.08863 2.4880981 -9.334249 -6.2709436 -2.3762674 -6.3461637 -1.5961688 9.286349 -3.1023371 2.1918142 -5.508426 4.046763 10.493656 2.241042 -3.2991302 -4.1776752 -0.48642224 -2.6602263 0.75162435 -0.7733408 -2.6075456 0.55980897 -5.831278 -4.5067143 -0.5805287 1.6217326 -1.9663757 4.773122 -0.98629886 -3.4437702 1.4029095 -0.44792938 5.574719 5.3890977 -0.173899 -4.1831517 -0.7812508 2.7092981 -6.3145423 1.809571 -7.1050606 -1.6667807 -5.647106 -5.868314 5.5212407 -7.5644174 -0.37009957 -1.8377631 0.7637303 0.29293802 5.5861015 4.5800676 -3.9729624 -0.109758034 10.71174 11.018661 -2.0219383 5.247389 5.324091 3.2536676 -1.3080928 -10.167684 -7.796676 -7.322061 7.9025226 5.814663 -5.1026244 4.7609434 0.12529188 7.555194 1.5232853 0.7667663 1.084811 8.69546 -2.9188507 2.854621 -4.613904 1.2999978 -1.8701755 2.1037803 5.698312	3,4'-dimethylkaempferol is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 3 and 4' have been replaced by methoxy groups. It is a component of bee glue and isolated from several plant species including Tanacetum microphyllum. It has a role as an anti-inflammatory agent, an antimycobacterial drug, an apoptosis inducer, an antineoplastic agent and a plant metabolite. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a kaempferol.
70680264	7.388839 8.493267 -0.6692419 -6.36399 -10.504919 -13.648924 -6.7045317 -2.6138244 5.6727715 12.620871 13.285473 -7.7780814 -2.8567333 15.713792 6.2644873 -0.38098276 15.891327 -6.5878754 -20.941233 11.202114 -6.6992564 -18.410439 -13.974942 -0.7596143 -15.076086 -0.28558257 0.40925682 22.137354 -1.724657 -10.533059 2.4854095 -1.2271471 -2.939744 10.239474 19.802496 0.6402394 -4.5526867 11.362992 -5.201533 -0.43983257 -8.715367 10.1873 12.288173 -5.941967 -0.20300636 -4.2557883 1.7901881 -1.4398067 -2.753359 11.464556 11.039328 -12.0421295 7.359566 -0.31995147 9.093386 11.202177 -5.6201415 10.98275 -5.8571243 -1.6843326 10.083175 -9.497459 -4.7772818 23.090176 -9.645389 -2.6300657 5.5696893 6.319078 3.977903 -5.2038574 -6.3742313 4.935187 -15.430297 1.4795513 4.3002615 -5.323953 -12.365391 17.643543 5.2831993 11.029533 -10.018125 -3.0112114 -1.8923888 12.688959 4.4325614 -12.086372 4.323498 -6.5416884 20.1872 -7.108945 2.0166192 -0.19978672 -4.505904 5.736095 -5.102762 7.731028 2.6013076 3.053743 -4.630574 -5.108816 5.511837 -14.387735 -12.636565 -0.6632663 8.698149 7.24142 -8.1719 -15.997416 -6.900306 12.908486 -10.952827 4.1669145 2.01226 -2.4019845 14.56498 -7.706031 -1.152439 2.5097282 8.048748 10.385091 4.1666284 5.6338205 -6.3897443 -1.8213919 11.790433 -22.757507 19.078257 7.7639475 -8.583547 11.924342 3.3360453 2.8934298 -19.748789 11.37531 17.355349 6.450183 5.5691543 3.8306692 17.609642 14.824869 -8.23353 -0.28399625 -3.713206 4.1671824 8.032794 -14.7924 -11.116652 10.438069 -7.733099 0.15646541 -4.360811 0.48724753 -13.192583 4.459494 5.74602 1.7298408 10.235886 9.765374 13.722376 -7.6290503 -15.9101095 2.4991345 -8.387455 -5.448335 -10.355713 -1.3028659 22.24974 9.931076 -16.541073 -3.7205489 5.8508997 13.930002 1.5076298 3.8583872 -5.67648 -2.83627 6.0264344 15.51195 -4.6395044 0.61797434 -7.5185905 5.4992003 -15.723707 0.87818956 5.026458 -2.3010838 -9.043642 1.8603588 1.2322725 2.060283 9.734715 9.304151 6.143611 -5.6165857 7.7392344 1.7965167 13.064381 -1.9152983 2.9280117 7.702633 3.0002928 2.0282142 7.762713 15.607075 7.9059277 5.2059407 7.0823197 0.33375078 5.160046 10.450577 1.4273834 -5.725663 -9.84277 -10.817937 1.8816351 5.024926 1.6437714 -2.9884887 2.0143692 3.8512497 4.210622 -3.7874002 -5.4149723 2.9695725 -3.7430434 -9.978881 -6.5625978 5.810877 4.0301933 8.793994 4.633652 3.1559029 4.0291944 -4.100008 2.0287857 4.92235 4.4411798 -1.8431134 -10.233572 -14.27918 -6.2818394 1.613847 -4.593717 1.9602597 -3.8584201 -2.7878938 -2.483164 2.9266644 -5.676706 -9.39865 3.5866702 2.0522115 -2.911813 2.099784 2.204563 8.586529 3.112808 -7.5371885 4.0238814 4.1688666 -11.713256 -1.3130305 -7.237274 -0.9845663 -4.9710436 -4.4165754 3.783983 -0.04096951 8.253297 -4.7430987 1.1237847 -5.498586 -2.6512992 11.911413 12.41926 0.25452057 -1.6708851 0.05014909 -0.5151088 -4.595604 -15.598505 -4.1230335 -3.2889516 5.526485 2.6515753 -11.838479 -12.297053 -1.7240129 13.365162 6.4308643 7.4508634 -5.058476 21.64627 -0.23682742 -6.168391 -20.119907 -0.21990621 -3.8835483 6.3780265 9.312541	Caudatin-3-O-beta-cymaropyranoside is a steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2E)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3beta-hydroxy group by beta-cymaropyranose (the 3beta,12beta,14beta,17alpha stereoisomer). It is isolated from the roots of Cynanchum auriculatum and displays antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a methyl ketone, a deoxy hexoside, a tertiary alcohol, an enoate ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
86416	-1.8077873 8.268696 -6.783384 -4.7687306 2.4025607 -5.1009517 -9.43353 4.8187323 -2.8065672 6.593934 11.331445 -8.155712 -0.5659854 9.985879 3.417248 -4.981489 5.868153 -3.0849602 -18.003477 8.357525 -10.378824 -5.1041756 0.7299817 -8.155683 -4.700864 -1.2811599 2.263164 7.031622 -1.6135392 -7.5533705 -0.56790423 3.3248289 1.8427687 13.69447 2.6980016 8.525109 5.90222 6.4693265 0.81912845 -2.073294 -3.154041 3.6997535 -0.7011019 -5.3301973 -7.1641746 -2.0251534 9.694557 -6.6967797 -0.9785375 5.835799 8.513118 3.3620842 7.8772554 4.5773683 1.9563537 3.3493528 -0.6829816 -4.2307153 -6.443706 -4.2600474 4.089712 -0.3296821 2.793052 3.0272539 -6.731999 1.9457127 3.8126025 2.3868687 1.2519362 4.0779963 0.29064545 2.442032 -8.9665 0.24708238 -6.5060062 -1.0074158 -6.349498 5.221451 13.1268635 8.319458 2.2860713 -5.1644387 0.07163757 3.0997438 1.6452801 -2.0266356 -1.1877611 3.98148 9.522854 -1.7127472 -8.121061 -8.374635 -0.6199752 3.681368 0.34003067 2.7948625 6.809382 -2.4785178 -3.0447028 4.5267076 -0.79898715 -5.277649 -4.541793 -0.6198881 0.31104687 2.3225691 -2.24583 -1.824703 0.43985853 6.2861695 -12.034986 -2.3115191 -6.1554093 -6.270899 3.6944199 -3.6860406 0.68294466 6.8974395 -1.5656612 9.358837 9.316597 -6.1041274 -8.3887825 -5.685381 8.677749 -8.539194 17.266537 6.6654024 -1.4453983 8.323138 9.664718 -2.6152742 -15.278605 10.007032 10.192198 3.6859577 0.706505 -6.0150204 7.892582 7.668835 -5.27715 -2.986477 -1.8260981 7.3716145 12.080904 -12.763457 -6.315616 8.293624 -11.097265 1.6260784 7.636535 -7.46412 -9.34371 4.978691 -2.1585364 -4.6183925 7.0408206 3.0323107 3.7536812 -8.494547 -1.9377786 -3.0837483 -12.005906 0.5067229 3.0941942 -7.490184 14.214377 6.825451 -5.929764 -3.0002813 1.8275214 -1.6187257 12.106628 0.17393042 6.6638293 -6.3440433 11.773559 5.072313 -5.1704545 1.2474847 9.491529 1.4057962 -2.7198994 -0.1533215 7.656369 1.911962 -8.333349 6.1591334 0.76300764 1.1383886 13.998586 1.8599244 0.77052873 -4.740525 -1.5328104 -5.066549 1.7217435 -2.907286 -1.3032427 1.4263486 1.5482354 -8.110208 2.6307642 6.2944016 -2.3605561 4.3241553 -1.1521416 -2.010647 9.364424 6.1107073 -4.988484 10.188366 5.039803 8.143014 10.045359 7.19585 -3.9393587 6.547133 -5.349521 -0.9978299 1.7348917 -11.29785 -12.175049 -2.9679344 -9.532698 -2.704358 7.095653 -1.8696773 4.6743245 -1.8822517 1.5321933 16.936773 -0.84932286 -6.256114 -1.1256926 6.6839004 -0.8152022 1.5901984 1.8237207 -1.4405843 3.0984964 -3.1162918 -2.8516464 2.0576038 -2.6610088 -0.7765451 9.193724 2.4827754 -6.4963737 2.255487 4.2054453 7.990123 11.025995 0.49236864 -10.796787 1.0050788 5.882694 -7.7358446 3.9272678 -6.9643807 -0.24647515 -1.7781956 -5.959644 4.8820114 -5.9578414 -1.7865694 0.5314344 3.23917 3.0261362 5.25288 2.9738696 -0.3618588 6.9723873 9.657455 17.84213 -9.53431 2.9475555 2.4780543 1.8027374 -2.7330656 -10.855525 -4.905189 -5.272133 9.070464 7.4982653 -3.5818737 4.558061 -4.8742223 4.244903 -0.8233399 8.198751 -2.2433438 9.3292885 -5.797898 0.66108185 -11.937225 0.86236554 10.264482 3.664121 3.7162135	Triflusulfuron is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by a (2-carboxy-6-methylphenyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding methyl ester proherbicide) to control annual and perennial broad-leaved weeds in sugar beet and other crops. It has a role as an agrochemical, a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzoic acids, a N-sulfonylurea, a member of 1,3,5-triazines, a tertiary amino compound, an aromatic ether and an organofluorine compound.
132282140	9.655921 22.002653 7.934019 -10.356254 6.5016246 -29.554014 -5.8786426 16.96416 7.3154087 15.880436 19.148603 -15.023022 -3.6266768 9.998387 7.1385746 -10.680312 7.7680545 -0.58456886 -40.869984 15.177169 -24.143826 -24.334713 -21.360655 -21.557783 -21.576378 10.621666 5.1045413 23.565887 -9.523165 -17.782658 -0.2525488 -3.8295872 2.402611 19.168917 28.234932 10.068133 1.5138738 25.61985 -1.9010785 5.8603277 -17.42158 -2.6162155 -3.4422457 -8.003056 -19.179823 1.0966973 7.5495815 0.81766146 -4.2361736 14.033345 26.31051 -2.4271235 17.970253 10.137562 23.293524 -7.2439113 1.4195535 1.3634717 -9.446376 -12.557382 5.894717 -15.154653 8.34092 19.18969 -2.1960847 -1.5381666 8.480914 2.810172 6.981526 -3.7674446 1.0212628 8.253598 -24.365688 10.771493 -2.4323037 0.85628206 -24.705462 13.43271 7.1413236 8.239645 -15.105675 -13.31597 -1.5039876 10.418594 4.9948444 -4.3552876 14.379534 8.689246 22.068544 -12.177988 -3.879141 1.2936698 8.804703 2.4738991 -9.467867 -1.7122216 17.032722 -2.5427616 7.373076 4.2447214 14.377097 9.095298 -14.91654 -2.3904252 -1.3219099 1.1430277 0.287251 -3.6304545 8.913723 26.307827 -22.694798 -2.117972 -12.830907 -3.6029506 21.185455 -3.373173 -5.645024 3.1276863 19.238548 17.485529 25.812872 -1.5967139 -28.422846 -2.1323922 15.41663 -35.907726 35.17198 20.843723 -7.20981 24.841686 15.459324 -2.8666737 -23.324493 24.14642 32.181698 2.5471823 12.011933 -0.23561665 33.101448 20.309319 -4.426263 -5.4473352 4.445126 18.634052 34.549942 -28.397331 -9.123404 35.437103 -28.375395 2.9789898 17.663065 3.3829043 -25.926386 2.3609776 -7.6181426 7.5167103 23.59216 25.868486 31.86464 -13.205435 -22.364521 4.1588492 -23.859991 -12.774897 12.849514 -11.838877 34.923405 18.549938 -23.133995 0.92626923 10.792811 18.596834 11.304288 -7.39006 -0.32233226 -7.433804 30.93484 14.35254 -3.345509 -9.321029 -0.5353244 0.43400896 -12.264441 -2.7990205 13.7328415 0.7342487 -3.535492 -5.7336507 5.168346 2.112751 17.135078 18.940521 2.5682125 -2.3974693 -6.4137654 8.013847 4.1939487 -1.6706244 0.26893958 0.72069526 -10.630531 -10.298678 14.411108 22.323883 5.115929 0.65810466 2.0276518 -3.8181849 12.481277 14.614682 1.4669137 1.6687062 -1.0768907 -1.7970314 -1.8096834 12.759949 -5.1949825 5.8184114 15.067485 -2.8866446 -3.6810627 -5.984631 -11.174875 10.716714 -23.094988 -12.051148 -8.907729 -0.07177004 1.1502825 0.9034749 -0.88791656 14.315417 -5.4633107 -7.506123 0.33673805 1.674908 25.381886 -5.436537 -7.351048 -7.562291 5.8252416 -2.041335 -1.1410642 -8.13624 16.05609 1.7687893 4.1116805 -7.825966 -4.7255235 0.7921276 17.108624 8.122203 4.4450607 2.5669694 -0.2541206 9.268756 8.394278 -26.298378 -8.63215 -4.6955147 -3.7266054 -10.793793 -3.526357 -5.147698 9.0200205 -5.4165382 8.7723465 2.4996693 14.838577 -7.480166 -2.4033027 5.1311116 15.1678 -0.8089185 25.876415 12.496888 -1.6331348 -16.614603 4.0248027 3.539123 0.6594994 -8.390829 -9.551563 -0.053260133 17.258797 -10.391692 -2.493042 -9.91552 13.552138 -1.2970895 18.27493 -1.105484 21.486311 -6.6753697 6.2859282 -22.4661 -1.8877674 7.9475894 8.479872 10.556903	Oscr#17-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is a conjugate base of an oscr#17-CoA.
11961810	-0.8064401 5.636815 2.284711 -3.368378 -3.2085402 -7.1283574 -2.382439 0.95381206 -1.0488914 1.618818 3.7206547 -5.080697 -1.8306848 0.7565737 -0.6739031 0.24415013 -0.15460786 -0.97013545 -8.176932 3.0835576 -4.3171268 -5.1002603 -2.123989 -4.140528 -2.510669 1.991217 1.9849044 3.3622792 -1.6647769 -4.5697894 0.5595308 -3.5514464 -1.2111832 2.886089 4.0092406 4.161672 -2.0749176 3.8639505 -2.3889976 3.2871256 -3.0301535 -0.8611328 -0.7753349 -1.5161711 -2.1985395 1.6261036 -0.034681603 2.9878001 -1.9691298 4.7741218 3.6200247 1.0875652 1.4404196 1.1688194 2.6888075 0.28816253 1.8502054 2.575267 -1.0753517 -1.9066203 -0.46325505 -4.2436295 3.344853 3.9544587 -1.4699993 0.089119524 3.1579335 0.6977797 -1.5320851 1.1004388 1.0707365 4.264833 -2.080744 0.63953614 -2.4841945 -0.852082 -2.5632994 1.6409737 0.31369278 2.1299307 -3.2059975 -3.109294 -0.09151475 1.6784202 2.2978852 -3.4930038 3.4343095 2.9626462 5.5844274 0.28329176 0.035523467 -2.6638377 -0.06732734 1.5413381 1.6661553 3.591219 0.45701364 1.1481133 -2.4311013 0.5348343 3.3400352 0.412633 -3.8143528 -3.9645011 0.33017376 -2.8047936 -3.6666968 4.621387 -0.028510727 1.1937735 -1.1904657 -3.2710102 -2.1623654 -0.9047393 3.3102 -1.926308 -2.6852026 2.4522636 1.9135302 3.1347268 1.5760448 2.264669 -5.2668147 -0.13389394 0.45903242 -2.0781932 3.6883273 6.0144873 -1.964192 1.298059 2.5202887 2.5331686 -4.1050477 2.8558528 5.400858 -0.7457315 -0.6874763 -0.054241583 8.222468 0.2752052 -3.1289585 -0.42731458 0.31545502 3.4262767 6.114116 -6.7711897 -1.3166313 2.9667354 -1.1292123 1.2603347 1.0762691 0.6703645 -5.583416 1.0487746 1.7091404 1.7187096 4.8115864 3.7419586 4.6813726 -1.2382853 -3.9976373 0.30460095 -1.3729854 -3.095204 0.9193649 -0.07244452 6.850339 -0.42764175 -1.6599256 2.5662806 -0.1749041 4.283997 2.2169755 -2.0054076 -2.8816164 0.7130548 7.0070815 6.5175104 -2.9514627 -5.2260923 -1.7065747 -1.3716102 -4.994051 2.3045156 1.7786654 -0.28095198 0.6843273 0.216175 2.7933247 2.0154438 2.2907822 4.3669252 0.92865884 -1.0203995 0.8191245 2.2364712 2.8674495 1.6287358 -0.5243283 -0.961115 -0.4252699 1.478483 2.751523 2.156804 3.2780406 -0.7845648 -0.84695244 0.64537764 2.0249593 1.5264437 3.739497 -0.8184042 -0.48228556 0.4413801 -0.46295035 1.990319 -2.7453709 0.6111983 4.107093 -1.8614504 -1.0473 1.405864 0.017693667 3.4008367 -4.8641047 -0.437562 -1.9963802 2.9562483 -3.0696738 2.9300547 0.933109 1.705104 -1.7678404 0.30843002 2.2114701 -3.033566 1.4827497 -0.17562498 -3.7309775 -2.4272776 -0.44095218 -0.4648734 0.8219323 -0.94444275 5.2181597 0.4099508 -2.6804774 -0.55108774 -1.3541625 1.952582 4.0753393 1.6938154 -0.47227445 2.79758 0.788634 -2.0106785 1.4591446 -2.2500212 -0.87429655 2.2688842 0.7938269 -3.814684 0.4065335 -0.79986775 0.6616921 0.9260768 2.5776808 0.14175856 3.504203 -4.2609982 1.3258462 -0.05890426 -3.3482585 -0.25694734 6.2966127 5.8913527 -1.2504253 -3.635921 0.3689731 0.6771347 -1.0058361 1.1883049 0.3217927 0.7603289 5.852698 -1.4322805 -2.1963825 1.1992148 4.538366 2.112393 3.0551856 -0.9672861 5.7594695 -4.81825 -0.89185315 -5.75875 -1.8762056 0.50483114 3.7380545 2.7061079	L-psicose is the L-enantiomer of psicose. It has a role as an antiviral agent. It is an enantiomer of a D-psicose.
10176229	0.8532667 2.302816 -2.2528005 -0.21919209 -2.7406085 -0.664338 -1.5364088 -0.28016222 1.0999212 1.8823035 3.0637984 -1.8086716 -1.2595464 6.4176083 0.66543114 -0.5580073 5.5973916 0.24356028 -5.0600405 1.305707 -0.9125724 -5.433043 -2.141489 0.82738745 -1.8822206 0.016401574 -0.44763753 4.8815813 -0.39609122 -3.4442914 0.59970003 -0.3866092 -0.20058155 3.0930858 4.2777452 0.85751176 -0.83229995 1.4183735 -2.8068426 -1.0537987 -1.2936964 1.8987688 4.3987293 -2.7291858 -1.5170542 -0.9604293 1.0819966 -0.6202718 0.2505558 0.9931045 3.13332 -1.9654313 2.149459 0.8591203 -0.52895045 3.8407533 -0.7904547 0.95239794 -1.4823626 -0.00029619038 1.8998363 0.018111467 -1.9039537 3.8012161 -2.4822943 -1.4271207 1.8045936 4.43851 -0.36614305 -1.100195 -1.2610601 0.69961023 -3.5647118 -1.1035804 1.843271 -1.88016 -0.79618824 3.7926013 2.982681 2.9755301 -1.4306321 -1.0619751 0.21992591 3.7815893 0.5931814 -1.8177371 0.46419585 -3.1846573 4.2946153 -3.163291 0.48372042 -0.107209936 -1.1234818 0.54271334 -1.9222689 2.9490077 0.47434735 1.8556376 -1.5871067 -1.1213024 0.450368 -5.322015 -3.2372525 0.1617142 3.1825714 1.8394969 -1.901467 -3.2254298 -1.9312552 3.019094 -3.5520487 0.7888806 0.2627712 -2.0180392 2.4688218 -2.142465 0.85225236 -1.1376103 2.1175163 3.3833306 0.5707715 0.9051409 -0.99467856 -0.92372006 4.006891 -4.212372 4.9299803 0.40099087 -0.8073672 3.598319 1.4353731 0.46708187 -4.018383 0.7733363 5.3887787 1.7900835 2.220477 2.1573234 3.1048148 5.7482696 -1.3045183 -1.0346012 -1.5454651 1.7722119 0.53850234 -0.82088596 -3.7379656 2.347187 -1.906295 -1.7870873 -0.85833436 -0.89980143 -5.136851 0.66538525 0.6071087 -2.346961 2.3734357 0.28489068 1.5635946 -3.3555896 -1.7635442 2.096338 -2.9717739 -0.52860993 -2.4701066 -0.4052622 3.6563637 2.0863059 -3.2971222 -2.3646936 0.7319009 2.9854531 0.29587883 0.33245832 -1.5809664 -1.9120889 -0.8411734 2.6626842 -0.02788511 2.1941507 -1.1409543 0.75063425 -3.3573122 -0.04772471 0.49487546 -1.6124206 -3.7438033 2.9637744 0.6819502 0.2947367 2.4533987 2.3720477 1.9950105 -1.9580457 1.6702036 -0.058326438 2.7659187 -0.90399885 0.21088319 1.4427857 1.3010509 -1.0519818 1.6318433 3.7816048 0.7908607 2.3077016 1.8593954 -1.0592622 1.6394398 1.1667491 1.3355402 1.1351273 0.06651229 -1.5053695 2.0055258 0.28405938 0.42135936 -0.3464865 -1.2400718 0.84789664 1.5048203 -2.7222989 -1.4034823 -0.2245164 -0.91477036 -3.008665 0.39130446 -0.4692189 -0.19401704 -0.024579361 0.31567207 0.83028847 1.245912 -1.3942504 -0.30445585 0.48838204 0.80172706 -0.8474146 -0.66465235 -4.0744414 -1.6697143 -1.109996 -3.4827793 0.36466196 -1.9049376 -1.1299769 1.3426973 2.5752816 -0.5199522 -2.955452 1.9941435 0.8790401 -1.1996669 0.99256325 -0.33413038 1.5993576 3.397618 -1.1874998 0.90941876 -0.5353099 -2.9846795 -0.65156204 -3.8597007 0.5787764 -2.9982784 -1.1555806 1.1981598 -0.31836852 1.9144409 -0.883627 1.5218226 -1.3830606 -0.6167735 4.347381 0.9338789 -0.5672192 -0.13657638 1.3527938 -0.89320314 -2.6121786 -6.0610695 -1.3306489 -0.5886709 1.5617018 0.5007355 -2.2501945 -3.6532192 0.80797005 4.7718124 2.3722696 1.0435052 -1.4641416 5.5789022 0.91083866 -2.3062139 -4.377759 1.4556543 -1.5510032 0.17214617 2.5476177	Levodione is a member of the class of cyclohexanones that is cyclohexane-1,4-dionecarrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the R-enantiomer). It has a role as a bacterial metabolite. It derives from a cyclohexane-1,4-dione.
49852289	-0.9382765 7.538001 1.1933271 -1.5392404 0.524923 -14.057769 1.9089985 2.5669646 5.7149286 3.2391083 2.643268 -5.4186754 -4.068696 2.288354 1.281424 -1.8322957 2.623594 -4.252064 -15.997665 8.734548 -6.1116977 -11.037347 -8.158862 -4.662935 -6.175533 1.319423 1.6540773 4.3152776 -1.1425443 -6.1639285 1.094851 -1.1460719 2.384072 7.2034273 10.36093 2.784359 -2.2335005 7.2745733 1.7963929 1.1442939 -6.489841 3.8935454 -2.4287844 -1.8878462 -6.130788 1.1175802 0.52624637 3.9146838 -1.7260553 10.600008 7.356981 -1.2163808 5.092953 3.018858 10.175351 -1.1752473 -1.2946517 4.7685113 -3.3385057 -4.2911844 2.4424326 -5.8647866 5.2025695 6.8918624 -5.877607 2.4483223 4.37466 1.9764807 1.1737576 -1.8013296 1.8454248 4.9140024 -10.264378 2.3578992 -1.32685 -2.3109984 -11.3025255 6.3556266 0.1258001 3.7560544 -7.2478476 -5.548011 -3.43091 2.8358202 3.1960742 -3.0071247 6.0259333 3.568297 6.935629 -2.189949 -1.8831812 0.011771709 0.9947918 3.6980555 -2.966854 -0.18997961 7.6736755 -0.5009648 0.5766933 -1.1958764 7.881358 1.9538212 -8.64835 -2.2607014 2.0968199 -0.44109106 -1.2810128 0.41106516 1.2433867 5.0470195 -6.0156584 0.21271488 -1.5993339 -0.35418597 8.34036 -4.68795 -1.5787928 3.4932852 6.536099 5.5905905 5.527754 1.8901349 -10.750502 -1.6333985 4.8095975 -10.756842 12.602736 8.137581 -6.3144484 6.1362176 3.3703766 4.271509 -9.712677 10.864131 14.487949 1.0645311 3.393787 -0.978316 14.604634 7.724696 -3.2021205 -0.6792986 1.0275147 4.817083 16.23544 -9.095908 -4.8378863 13.300756 -9.322834 2.0740113 6.633718 1.8737942 -9.6065235 2.6246722 0.026938198 4.336774 12.851778 9.047254 12.963783 -3.9215705 -11.724405 0.5302773 -8.319798 -2.2274363 3.896224 -4.798197 18.62375 5.624152 -8.104643 0.26063076 5.196133 8.267783 6.4912834 -1.6192054 -2.3195448 -1.4340482 14.47209 9.063518 -2.2907054 -3.6818051 -3.605836 -0.35888398 -7.4203825 0.42432976 4.060892 0.4993029 1.4096645 -4.450336 3.1471243 0.029331528 6.5949163 5.9844136 3.6897666 -0.058610663 -1.1044297 4.9155483 2.4692292 1.0385128 -0.27860108 -0.3113668 -4.6195073 -2.3968673 4.5657153 8.398302 3.3830795 0.46103585 0.8429844 0.37169507 2.3764272 6.3004494 2.1414418 -0.83686614 -3.7878711 -0.7425882 -1.6353337 5.0815425 -3.3447049 1.4870341 7.2293205 -2.0308547 -3.105731 0.442365 -3.095176 6.813657 -6.1428804 -5.1680617 -7.1084685 2.7130613 -0.3101448 4.022066 -0.027264182 4.4851317 -2.1913586 -0.6224364 -0.8312912 0.8530773 7.287811 -1.3110156 -7.7786937 -4.3154974 0.031671077 0.29997975 -0.1841562 -2.7241175 5.6843185 -1.0854223 -0.7672673 -4.1919723 -1.6264969 -0.31217968 4.2813096 2.8448613 -2.4172325 3.1236172 1.8871802 5.003435 1.5298772 -10.752632 -2.3343256 2.1587794 -2.9557295 -5.082548 1.1221839 -1.6268573 3.3668494 -2.5055993 5.9848876 2.9935467 6.7909594 -3.710132 -0.670804 1.9085083 3.3130472 -0.80446213 10.517241 8.540136 -2.4250507 -6.6015015 3.165905 3.363218 -0.29294765 -2.597429 0.3050012 0.30282873 7.283314 -7.0756316 -0.95740527 -1.7607049 7.0290856 0.24777478 7.029814 -6.362416 10.389916 -3.5245636 1.8110712 -10.030036 -3.0856962 -0.10727872 6.4659166 4.4176106	O-(N-acetylglucosamine-1-phosphoryl)-L-serine is an N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is a N-acyl-D-glucosamine 1-phosphate, an O-phosphoamino acid and a L-serine derivative. It is a conjugate acid of an O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-).
5283850	6.332195 6.3766227 -1.3605883 -4.416334 -4.5427113 -9.317 -4.431269 0.90051275 3.0356505 8.496388 5.1330004 -8.092013 -3.2850454 10.187225 1.5800071 1.3432841 11.757653 -3.8308203 -12.984975 7.062671 -7.280882 -11.054755 -7.748655 -3.381807 -9.998399 3.7254837 3.3928092 15.452302 -0.44822165 -7.615114 0.72828704 2.2334566 -0.81773067 8.786496 13.033692 -0.31021726 -2.810974 6.511618 -5.5286293 0.64778185 -7.762825 1.2439888 8.807351 -0.99566627 -4.5465026 -2.600695 2.6908267 0.56603026 -1.6110265 8.731191 6.1353674 -4.5008173 7.5493293 -1.5119547 5.781075 5.867414 -0.22110404 6.9014654 -1.9869143 -1.5912898 7.86242 -9.198107 -1.4481108 12.967865 -5.567222 -3.7461157 3.719065 7.0495453 2.1783526 -6.1440177 -5.1137753 5.393431 -8.787627 1.6363649 3.4062023 -6.6047254 -6.307193 8.056663 3.5029962 4.199659 -4.4473767 -2.5899897 -1.9597044 9.2195635 2.5414224 -9.030972 6.5485854 -3.315155 12.40957 -5.4275174 5.0912595 -1.2532747 -2.124909 2.049621 -3.5279183 4.6960773 0.64887667 1.3875302 -4.2623367 -3.4639668 2.8984733 -7.3204594 -11.14359 -0.3409691 8.429373 5.4189844 -9.518061 -5.7028184 -6.469202 9.582118 -10.273717 2.378011 7.5467052 -0.8712065 7.8913636 -8.066086 -0.5180526 1.8830378 7.535047 8.589421 4.831947 2.918758 -6.277368 -2.0262103 6.902772 -12.807059 11.932027 6.1184597 -8.279977 8.845048 4.475543 3.2368734 -10.283773 4.2534757 10.950193 1.0857223 6.931906 3.653737 10.57419 8.427454 -7.391884 1.1227863 1.450856 4.231019 4.3582687 -4.653724 -8.471275 7.7228127 -7.670986 1.3301547 -0.7963632 -2.1516669 -9.11861 2.1301427 3.9326575 -2.2509503 9.481034 6.3839374 9.389175 -3.9998991 -11.768306 0.5664718 -7.099158 -5.014494 -11.612559 -3.245997 13.475931 4.1171193 -8.352485 -3.1351666 -0.5306884 5.4518447 2.3088539 2.7709994 -3.804909 -2.9255416 3.8290756 12.146609 -3.3477304 1.2948731 -2.2371755 5.31366 -8.055658 1.7548547 5.6647835 0.9518613 -1.0046126 -3.0452414 4.8099017 5.383001 8.666228 8.297207 4.4579425 -6.669338 2.9183784 4.314386 6.4690866 2.4807615 3.6039774 4.7878976 3.9377155 2.1507585 6.199047 8.699363 5.4394674 3.6148734 3.6736095 -0.7058039 3.0796854 7.3828216 1.7685126 -0.68991053 -7.5174723 -6.776077 1.0202556 4.477579 0.18670136 -3.535549 0.20478068 -2.1494303 2.7579467 -7.4543567 -3.8297741 3.2967737 -0.86865383 -8.170076 -7.1395745 2.3590472 -0.47965926 6.492902 2.167249 -0.8474729 2.0533745 1.1588273 1.0214431 3.6827943 7.1395655 1.4336244 -2.2769413 -7.9484468 -6.9864664 -1.234192 -4.5217214 2.9513876 -3.492518 -1.4716382 -1.7833048 3.0010831 -2.7649755 -7.054468 4.7830195 0.8469899 -5.0980463 4.554847 1.5481684 9.045141 6.4244723 -5.2636585 -2.0948534 4.171687 -5.997381 -0.067250684 -3.2751608 1.37044 -3.5811665 -3.3259957 2.5725563 -3.7073295 5.9769464 -2.4555242 -2.7851522 -1.9335183 -2.1813233 4.2823086 10.813947 1.8776591 -1.7850375 -4.092777 -2.2822273 -5.980012 -7.2488203 -3.4576535 3.5444255 0.15517862 1.5429592 -9.59898 -12.330188 -3.636931 10.916891 3.6071427 2.648887 -4.36715 16.196388 -0.63064384 -4.683757 -14.1665125 2.7589235 -2.851242 4.7042975 5.8589535	1beta-hydroxydeoxycholic acid is a trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 1beta, 3alpha, and 12alpha. It has a role as a human urinary metabolite and a bile acid metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid and a 1-hydroxy steroid.
53354908	-3.6425261 5.0048757 -2.3248224 -1.0934005 -0.40014789 -7.9071727 -5.1463914 -0.42240125 -0.3052249 1.3047084 6.82097 -7.0031543 -0.8789655 12.241924 5.874171 0.43976644 4.5544896 -0.5534394 -12.193107 6.503813 -2.057591 -4.863999 0.027438313 -3.8604653 -1.5631646 -0.20813294 -0.6002374 8.688054 0.08949992 -2.423758 1.9142874 -2.4157398 4.5489163 5.0844417 2.0503902 3.440874 1.2683923 1.9793344 -0.23793107 -3.0997477 -2.5422544 4.5210466 -0.34510705 -6.080988 1.6410719 -6.54722 6.7575974 -5.555734 2.0758996 6.1609817 6.159391 -2.3436756 4.5446467 2.9205046 0.59436023 2.1309233 -6.131893 -3.02401 -5.084552 -1.8924125 -1.8011112 -1.391258 -3.4885664 4.59576 -0.28428307 -2.651827 1.8986025 2.8378086 -0.6137213 2.9548416 1.3650882 0.8009552 -1.503859 1.7418947 -0.41709912 -3.7278297 -8.038941 10.860372 6.946931 7.197268 0.2741863 -4.342938 0.44211006 -0.84749097 0.1494349 -2.004443 -0.48247415 -5.187493 10.685076 -2.9247077 -1.8963603 -4.860837 0.94178677 0.7228343 1.2452968 2.5705962 2.3062868 1.6041254 -2.980309 -1.6817888 0.8190258 -7.7321143 -7.62313 -2.2979736 5.1503816 3.3088558 -0.06575832 -5.891408 2.5401099 0.4561978 -3.5800989 -2.9284613 -4.1891813 -1.8891699 8.158336 -4.2066936 2.024669 -0.8117948 2.1855361 4.759317 4.4141097 0.30606988 -4.922683 -1.5216366 8.394609 -9.343002 6.466471 4.270779 -5.356466 3.0660965 3.6972342 1.742829 -9.122488 2.7517715 10.822363 5.9050894 0.041543484 -2.8279328 2.74877 7.9516044 -3.633643 -1.137207 -2.3980246 3.8644102 10.9139805 -6.9258995 -1.9158224 1.0998309 -7.138861 1.6707724 8.788046 -3.3347435 -15.010727 3.7425787 -3.0050766 2.2570221 7.711263 -0.5779183 1.4930387 -8.673183 -5.628197 1.1055115 -2.6514525 -2.7199411 7.972904 -3.061841 12.774484 6.687317 -5.2446127 -5.309815 0.84406716 1.9131801 6.799727 -1.9620191 2.3219745 -3.359457 4.0642657 2.607999 -4.317556 2.6770463 3.3136907 -0.019065313 -8.211168 -3.8961945 3.240232 -2.8880076 -5.4814186 2.3456817 0.23270687 0.40476882 1.8891878 -1.6679931 1.5291591 -0.10756561 -4.900309 -0.6494036 4.155251 -3.4398031 -0.7361528 -0.00097602606 2.5593634 -7.9386797 2.3738482 4.7119207 1.7572439 -0.41993365 -1.4782758 -2.09022 4.753595 3.1973372 -1.1802645 5.235485 -0.00047586858 -2.7643132 2.8752332 2.1331742 -0.88810337 4.8793344 -0.023712456 -3.1306055 4.180441 -9.652649 -4.6746535 0.15720111 -6.692244 -3.8749065 5.6210394 -2.3291204 1.5343529 -3.5904453 5.5316653 8.932336 3.097063 -1.3595135 -2.9706619 -0.49766433 -2.6065216 -0.16175911 -1.1921197 -3.6271842 -1.5228146 -5.688226 -5.1689153 -0.6283053 2.0378447 -1.8918034 2.5784802 -0.9873235 -2.5293703 -0.63328063 0.6885012 7.2434845 3.399075 1.2772527 -2.934384 0.069355726 2.661255 -6.704385 0.10869199 -3.284497 -2.830693 -5.0813904 -4.9370465 2.6975813 -6.3376307 -0.42630893 -1.4597092 1.2497693 0.21936938 4.6908035 3.7088127 -4.435321 1.1812837 8.589006 10.213715 -1.2572625 5.13596 4.988158 3.4869423 -0.31219336 -11.243487 -6.956956 -7.3980794 8.373702 6.946856 -5.7851553 3.3415513 -0.80390376 7.365684 0.98780537 -0.28165856 -0.10904221 9.542215 -2.3356102 2.6118796 -6.088503 1.9255395 -2.412009 1.8954848 6.9066925	Pisonivanol is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3 and 7 and methoxy groups at positions 5 and 6. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of dihydroflavonols, a dihydroxyflavanone, a dimethoxyflavanone and a secondary alpha-hydroxy ketone. It derives from a (2S)-flavanone.
49859721	-2.63065 5.079751 1.3528612 -1.6517472 0.506168 -13.244381 -1.6907983 1.4676565 4.773023 1.8172332 1.6300838 -6.0886927 -3.8338902 6.8442044 5.001185 -1.1456709 4.0798883 -3.2425876 -15.438461 7.678646 -3.8638709 -8.904256 -3.7366295 -6.8362794 -2.9130783 0.6070364 0.43891782 4.981661 -0.58160925 -3.9618843 0.7217623 -1.371251 3.553721 5.8526497 7.2881665 2.7378888 -1.1299767 5.396623 1.422411 0.3724378 -6.708327 2.877654 -0.43134263 -2.2967963 -1.1509403 -0.426707 2.6626666 1.807377 -0.48826283 11.352783 6.080486 -0.96603966 4.555557 2.0871875 5.4670844 0.49181116 -4.096395 1.475951 -2.2427535 -1.1378174 -0.14283647 -4.1759048 -0.67162746 2.748674 -3.4125745 0.035755977 1.7594479 2.2706146 -1.9450029 -1.621739 2.1426346 3.1692739 -3.9105747 2.2633464 -1.2039206 -4.413105 -9.758626 8.27383 2.9061391 3.9572353 -2.2319343 -5.7799773 -1.9898244 1.1637969 2.2604747 -1.7202399 2.750456 0.61385405 6.39571 -3.0221863 -0.87890357 -3.5397642 -0.4716296 1.8079528 0.764124 -2.0167105 4.500233 1.1584003 -3.7347782 -1.5767933 3.227063 -2.9807122 -8.942819 -1.4511989 6.3770156 2.3883438 -1.0528014 -0.9545721 1.7826015 1.2817159 -3.860329 1.1846454 0.77004486 -1.9987837 9.313894 -5.870184 -0.47697806 2.3136344 5.2839127 6.3250566 5.5877433 0.9540858 -7.699896 -2.9431696 5.348751 -10.464912 8.513875 6.359478 -6.7072725 3.3232272 1.1721216 2.6856246 -8.640632 6.0695424 13.118268 4.7227755 1.9186147 -3.5374575 8.811166 8.646413 -4.8772273 -0.61497724 0.7510028 3.220792 14.492578 -7.0706763 -4.7 6.8131003 -7.498828 2.6038115 8.050766 -0.737236 -9.925129 2.304664 -1.0117123 4.297721 10.755636 3.6386018 8.27903 -5.554903 -8.708364 -0.13505936 -4.152221 -1.3106849 5.640309 -3.108417 17.12816 4.6041517 -5.461863 -1.9163327 3.2894428 4.39627 7.113617 -2.3972378 0.5733699 0.26607776 7.6222925 6.04834 -3.3694024 0.5587058 -1.565275 -0.56248665 -8.543714 -0.78893787 2.7247622 -2.241266 -1.3520844 -3.0595212 0.39257434 0.46696982 5.884483 1.3489277 1.5215642 2.8134515 -3.5899847 2.9075027 2.8146482 -0.19319361 0.2255204 -0.67559874 0.37892553 -3.7773845 3.162049 7.291635 1.4911693 -0.947362 -1.0327747 -0.93107784 2.846808 5.497514 0.3570251 1.9915496 -3.3592637 -1.8048277 1.3664155 3.2862833 -2.6748457 1.0243891 3.244657 -5.0381975 -0.28284687 -3.337236 -4.069573 3.605044 -5.1107574 -4.646455 -1.7819088 1.1083292 2.102303 -0.415477 1.5592581 5.7835746 1.1350031 -0.21495956 -2.864078 0.28600687 3.9189281 0.43932533 -5.643203 -3.1435144 -1.698724 -3.0522647 -2.2644746 0.29356125 4.02002 -1.1798403 1.8667035 -2.6967869 -2.8251426 0.33935276 3.1366448 4.325934 -2.0572574 2.3124206 1.153535 3.3855064 1.6016518 -8.891301 -2.1449022 -1.3194607 -4.1220355 -4.707628 -1.1074685 1.4800062 -3.1118546 -2.7440028 3.2736714 2.0034952 3.8209352 0.96819204 1.7185304 0.08334264 0.7454601 5.875039 10.702149 4.884951 1.0336711 -0.88105446 2.7320523 1.8028635 -2.6848502 -4.3691545 -0.82907915 1.9213214 6.3235593 -5.685624 -0.40909722 -2.4851553 7.7091675 1.8548398 3.0001428 -2.20846 10.484107 -1.7897307 2.4903731 -8.189758 0.81614554 -3.075859 5.0563173 4.2228003	2,5-dihydroxybenzoic acid 2-O-beta-D-glucoside is a monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 2 has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside and a monohydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid.
53477667	4.059603 26.06235 3.8739593 -23.373892 -10.846788 -48.86386 -5.0518284 14.307518 16.752245 27.99998 19.11593 -21.865149 -4.760193 23.445238 18.502405 -27.072746 21.982283 -11.067908 -77.74211 8.519964 -13.583186 -44.61795 -36.43997 -32.17305 -33.214813 4.585266 10.211681 54.18325 -10.5348015 -28.239235 -1.1044956 -6.5616903 12.842644 25.092245 62.162346 9.352027 -8.104758 33.569233 2.5308099 0.6187502 -13.1245 -0.34812784 -1.8403533 -18.307228 -27.489336 9.52807 0.044356897 15.040526 -8.8531 47.606876 38.027294 -17.923841 42.23921 25.269365 45.70036 -5.192532 -15.943821 9.473614 -14.6101265 -19.521538 23.773186 -32.210598 0.9997819 42.13789 -21.177656 7.9416647 17.628426 0.027127087 22.556154 -19.166332 13.116978 20.43354 -48.607567 14.530404 -6.307461 -9.768759 -50.456856 29.383451 8.285207 -5.43808 -33.295647 -16.483946 -16.29971 14.981395 12.9972315 -4.400947 22.260391 2.397795 31.083424 -13.010215 -4.223019 8.490331 20.086618 7.1882772 -9.42453 -10.2943735 33.591675 4.4080396 11.3396015 -12.264274 29.452986 -3.9703243 -45.285656 -12.444637 4.823058 21.2466 -2.766914 -7.0306115 18.00407 22.465403 -24.309359 18.68697 -17.828531 -7.2638006 27.162088 -25.680817 -21.488861 13.962307 39.77496 44.742928 45.330326 9.255671 -6.411552 2.2798545 18.454563 -81.97342 55.8942 41.199364 -28.010029 39.147537 13.879501 0.9983179 -47.794613 45.8599 68.36142 5.3302884 13.615195 3.0563838 74.83002 49.304424 -30.715189 -1.5209424 3.5383332 27.26318 57.597927 -72.40003 -20.41867 43.13474 -59.110912 8.599806 3.894724 8.886807 -56.35285 18.33351 11.637987 8.949884 52.01476 51.473106 75.80484 -24.304934 -72.39584 13.543363 -24.765951 -25.083557 18.230118 -11.42371 62.60943 40.395718 -43.104588 5.054318 27.683815 48.333847 12.194012 2.988999 -22.798313 -7.8909845 53.813633 44.738693 -14.709039 -17.711159 -21.583368 7.615119 -41.537434 -2.8604321 23.307724 0.7068863 -5.4077635 -13.812668 9.055616 3.420868 16.141298 46.23403 15.3648405 4.3454623 1.0887752 17.716396 24.175804 2.6113973 7.8121066 14.628176 -5.3713107 -0.4525343 24.691908 45.546898 10.477443 -6.9814496 3.837066 -7.5632434 10.023133 22.223166 -13.2508135 1.1925731 -17.260212 -33.217705 0.58380073 7.525983 4.1714344 -3.6580977 33.58199 -15.487244 -5.6860323 15.958491 -20.971966 29.768526 -41.418125 -7.021291 -27.966337 10.403095 7.571827 15.599088 3.7894266 14.334211 -4.308988 -11.878354 6.5788074 5.673721 36.74841 -17.126911 -38.366302 -33.508595 -7.848587 4.7321043 -4.9020405 -14.592141 14.084859 11.66232 3.76314 -11.46754 -14.5760765 14.64071 17.399223 4.1271753 -11.16872 14.93943 18.66957 13.522032 15.1417675 -47.02692 -20.807081 -0.16764651 -19.603458 -37.352543 -3.6757312 -1.761518 7.1007466 6.278994 22.008762 16.615732 32.41589 -11.119642 -11.1080265 -2.7096176 17.049892 10.382672 36.189354 47.084496 -0.57163346 -13.105158 20.337372 13.230699 -22.551052 13.77998 -16.894075 -5.0502453 36.23727 -22.074608 -18.55274 -17.287651 49.348156 25.196302 34.279903 -0.4540324 49.981583 2.3668869 7.806771 -45.288986 -0.999211 2.8073008 24.686327 14.800431	4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-) is an organophosphate oxoanion that is the tetra-anion of 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and both of the carboxy groups; major species at pH 7.3. It is a conjugate base of a 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
5319493	-1.5836927 3.3285348 -0.72132325 -4.2238355 0.7582872 -8.938887 -5.835047 1.8241546 -3.2532434 2.3295133 9.926646 -8.174167 3.915307 8.919444 6.819571 -0.52399963 4.3122206 1.047049 -10.780472 5.9357624 -3.0719318 -4.6759872 2.2037914 -8.126008 0.48261082 -1.1403711 1.5877647 9.63867 -3.225604 -2.7106252 -0.198996 -2.305025 3.403182 3.9121077 1.5946938 4.2542877 3.200394 2.3522196 1.1651112 -0.39169505 -1.5561545 2.1746442 0.09929451 -6.2673907 1.2741299 -2.7701275 6.993675 -4.2095585 0.55187887 4.97048 6.914285 0.47863865 1.2832135 3.078601 -2.0542703 0.9885525 -6.337126 -2.7982616 -1.7776371 -1.0888726 -3.289865 -1.0045397 -1.9448276 2.2963068 -0.7531519 -0.72579944 0.83338636 0.79158 -0.24077404 2.185814 3.624461 0.45990783 -2.029166 1.5288435 -3.360726 -3.9769776 -8.192576 8.806181 8.109433 7.855175 1.1262804 -4.320688 -0.3412076 -0.0460513 0.6062925 -2.2731364 -3.3036273 -3.4651701 8.892467 -2.922167 -1.4483337 -6.035571 1.2129211 1.2857207 1.7800614 0.37183505 2.4690166 -0.42495024 -6.9949102 0.009022966 1.0543458 -5.9064074 -6.4453826 -2.4717047 3.6281645 2.4430676 -0.915299 -6.0034266 2.9823422 -0.7890579 -3.1820462 -2.984634 -4.744822 -2.1472654 6.698597 -3.1525764 2.0885394 1.2528591 1.3230003 6.0118847 3.937562 -1.3385513 -3.1554081 -2.366916 7.896027 -7.4740095 4.5601883 6.071916 -3.6973646 1.5366766 2.5058675 -0.09935538 -8.650328 -0.65542316 7.3784466 4.8991785 -2.202728 -4.9371037 4.0432405 6.6536593 -2.1134079 -0.06679559 -1.6687961 3.2367237 9.245498 -9.559221 -2.3636398 0.951273 -4.9904814 1.4325179 7.0045033 -3.4533575 -12.164626 3.2619371 -1.9766575 2.9012825 3.742666 0.3337698 0.94027567 -7.657127 -3.517277 0.17704399 -0.040828124 -2.5058851 8.407235 -2.572235 9.519547 5.7682185 -3.3662622 -4.6388345 -0.29434985 2.804608 5.756218 -0.46477547 2.3936434 -1.4863144 4.783522 0.6998271 -4.970981 1.8331339 6.191015 -2.6356711 -8.788988 -3.3233159 3.741498 -1.9946574 -7.369935 1.5269893 -1.9062912 1.940462 5.281833 -0.9643723 1.8427339 -0.70274127 -4.9382997 0.8808142 6.2168484 -2.622929 0.117242694 -0.93888235 1.6666644 -6.885648 2.5577676 2.8307257 -0.8452819 -1.524129 -0.26470858 -2.683065 6.571101 1.873611 -1.776167 6.0848117 2.0472474 -1.5091017 4.8222694 0.2955641 -1.9514303 2.0278122 0.037695676 -3.4629695 2.88653 -5.01117 -7.4850254 -0.78294605 -6.5256557 0.54938376 4.952609 -0.8624025 0.3647033 -3.1435137 4.0451336 9.88835 1.0929224 -3.0776403 -3.4491637 -0.059750967 -3.2564807 0.15364164 -1.0441252 -2.9473922 -0.009813793 -3.4322832 -2.169885 -0.27426088 1.2728192 -1.1153903 0.82093805 0.0483176 -3.069783 3.046851 1.3215181 6.4039536 2.4466994 0.5711102 -4.063942 -1.5178084 2.5486948 -4.7796645 0.6041921 -5.3705316 -0.47782207 -5.6947484 -6.182994 2.1691904 -6.9569077 0.4193039 0.72350293 1.4665742 0.9576613 3.5730448 2.4347398 -3.3864698 0.59884614 9.184915 5.8404164 -2.8723912 3.844167 6.407329 2.447256 -0.34689793 -8.989942 -4.2589116 -4.979872 5.8481207 4.621159 -3.5918798 4.8250284 -0.52149534 5.20311 1.639767 1.0534978 1.3804882 4.789981 -1.5657362 1.6646267 -3.7453947 2.4949107 -1.9590054 2.7231026 4.5845137	Sappanchalcone is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 3, 4 and 4' and a methoxy group at position 2'. Isolated from Caesalpinia sappan, it exhibits neuroprotective and cytoprotective activity. It has a role as a metabolite, an antioxidant, an anti-inflammatory agent and an anti-allergic agent. It is a member of chalcones, a member of catechols and a monomethoxybenzene. It derives from a trans-chalcone.
50909879	-2.9985993 16.28752 6.458394 -2.1037157 -0.30053782 -30.735298 1.6729885 1.1714559 15.108934 5.5111637 2.4372582 -9.91942 -14.434018 13.622895 6.2868714 -2.5614746 6.99537 -10.391093 -38.473667 18.123268 -12.09559 -21.814995 -15.981819 -7.8177257 -15.56234 4.9013247 2.012063 9.951379 1.3069226 -9.955646 3.478374 -3.2718625 2.0318508 13.191426 27.024193 1.8164828 -6.720014 16.090109 -0.538165 -0.78833467 -16.6803 3.4777994 -5.6148567 -1.9341425 -7.1427565 0.47297314 -0.1499008 9.552615 -1.3453653 28.553818 12.928054 -3.0714087 13.935293 1.5457069 22.021645 -0.08366573 -3.4895883 12.782294 -7.526153 -5.262643 3.9561577 -13.478185 5.196275 12.82008 -7.906779 -0.25423783 6.7329054 5.172426 -0.37836063 -9.271983 0.3594136 9.472523 -14.792854 7.699684 -0.6831576 -6.806706 -23.175259 17.427317 -1.5157549 5.5070615 -12.745525 -9.861806 -5.635048 4.4643087 6.4897227 -4.6387057 15.395965 5.5122313 14.869986 -5.6358347 -2.5709 -3.909179 0.041947156 2.1024141 -1.4824835 -3.1865206 11.322578 4.790871 1.6068743 -3.9265332 15.684348 0.5021017 -19.191446 -3.4158072 10.879764 2.9550292 -1.9586916 4.9417524 2.6048636 6.6361246 -11.089461 4.2803717 3.2827516 -3.3108242 21.024916 -12.679948 -8.197766 6.423314 14.753098 11.240934 14.843182 6.6424994 -21.435308 -3.371859 7.690463 -26.934752 23.860996 14.830834 -18.157255 11.489646 2.0066195 6.1014776 -17.132069 21.9958 32.334717 4.5366116 7.93014 -4.1949134 24.296366 17.326048 -12.482067 -0.37281466 4.724164 7.00091 32.773903 -12.978373 -10.259039 24.049122 -18.999323 4.536451 14.441884 5.9171324 -17.993406 5.551193 -0.81368124 10.083507 26.089016 16.468704 28.641176 -8.126365 -24.302837 2.3642786 -12.710334 -2.6687872 8.329721 -3.404669 41.366516 8.677872 -13.529185 1.9002278 11.5107765 18.817425 11.369287 -5.3656025 -6.4118395 1.2461534 20.952587 17.670427 -3.947008 -5.304845 -15.6236725 1.5749842 -15.308567 1.565994 4.493367 -4.664782 6.8081117 -10.501668 6.459884 -0.35418105 9.803888 11.077253 3.655152 5.9859695 2.0507257 10.833922 4.0606227 2.0414114 0.4692809 1.2772613 0.24021928 -0.032776862 11.229021 18.445457 10.590615 -0.496768 -5.788383 1.3402941 1.195965 12.137707 5.7422824 -4.558586 -11.273595 -4.950725 -8.505734 11.878774 -3.5160105 3.6682558 10.997603 -9.63713 -5.7692494 -3.6365526 1.09645 14.221108 -8.401504 -14.1869545 -14.613748 4.940518 4.2188206 6.8619623 2.0626135 5.25311 2.354285 3.5551434 -2.6600456 -2.3130782 17.056889 -0.8010124 -20.354935 -9.183796 -4.8422284 -3.1159165 -0.7945009 -4.517617 16.85676 4.380853 -2.04036 -10.555532 -2.489536 -2.264702 6.7234735 5.0045238 -7.519543 9.242792 9.840208 9.629146 0.42215303 -21.731218 -9.401281 7.9044642 -9.291487 -8.185231 4.121177 -1.3782831 4.8189077 -5.13748 11.253198 4.135113 13.485216 -5.342009 2.115516 1.1314751 -1.0886029 -3.440367 24.507536 23.794113 -2.976697 -13.926875 8.842506 7.985704 2.6073325 -5.4359083 0.5185808 1.0154465 16.35476 -12.291131 -8.268074 -5.8516445 18.069078 4.6424103 6.069842 -9.245394 24.930187 -7.144156 4.8340263 -20.537977 -6.467343 -4.15402 12.050145 6.9170327	Alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol-5-phosphate is a tetrasaccharide derivative comprising the alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.
56927956	-4.799247 12.232788 -8.496461 -6.953779 6.37776 -20.334692 -16.116362 8.672152 -3.2586472 8.001783 18.08607 -15.200499 -3.0693917 15.981239 14.394647 -8.772614 2.9690413 -0.5428038 -27.010054 9.789454 -16.819897 -9.222243 0.7395263 -12.599685 -0.62551904 -0.41666803 0.9067632 14.007271 -8.39967 -8.60175 -4.999363 -2.4698856 5.8321543 16.657005 1.4288843 12.697408 0.5435792 9.458548 1.7067242 -5.351027 -6.6295915 0.98906475 2.8367302 -5.316467 -6.1746063 -5.0546246 20.340994 -12.034908 -6.6800203 15.396493 14.166259 4.3888903 16.23258 10.330163 -0.50305104 6.4329505 -12.473871 -2.1207695 -14.785742 -5.4120874 7.1451683 1.9121779 -1.6953933 -1.0056311 -9.379684 1.8342762 4.368038 9.219655 -4.0612955 5.8312297 6.95009 -1.3303466 -7.9044213 -0.119817704 -8.887434 -3.466618 -13.674136 17.531256 22.030163 20.296642 6.2475295 -11.955717 -1.0470189 3.739892 -4.3712354 -3.2060587 -6.333303 1.1761515 17.115248 -3.5316877 -3.6293404 -14.0477 -9.143886 4.4636464 1.411204 5.5457554 11.746194 -2.9737442 -13.22111 7.2622633 -7.7478533 -7.5559464 -18.543528 1.7922192 8.712733 -1.5555756 -2.8485444 -9.866351 6.0266004 5.418084 -24.817219 -3.9528208 -3.6045609 -11.152902 16.247877 -6.7148886 8.619636 5.6362686 -0.26681307 23.390762 14.245871 -8.018442 -16.504622 -12.240011 22.1407 -10.373787 21.7243 5.291759 -4.5435553 9.022915 10.600309 -1.7980342 -14.072791 8.574556 16.10983 5.7718005 2.1048295 -16.13084 6.3707523 15.015642 -9.173975 -7.1450305 -0.5337012 5.491452 23.815176 -7.347347 -11.273895 10.663978 -15.867564 -0.95355225 24.05956 -13.47434 -18.94925 -1.7280786 -4.50084 -1.5154146 12.8540745 -2.8350627 -0.09899975 -12.940582 -0.04453831 -2.6313837 -17.401909 0.972554 12.972291 -10.153521 21.441277 6.9717903 -10.597716 -10.659906 3.5037003 -3.8642962 18.298624 -6.3209453 7.578143 -4.9925346 12.454668 5.60366 -6.9024463 1.9718043 9.889019 7.1447687 -8.550419 -4.115858 8.299226 3.9732738 -10.430284 9.090157 1.6961651 -0.76957357 19.705023 1.2667841 0.9725673 1.9467101 -13.008193 -8.96844 5.9706006 -4.000942 -2.203073 -5.8322415 2.8142502 -29.464432 11.006889 12.407116 1.5270175 7.9399934 -2.5290766 -2.1690147 18.170164 11.586189 -10.740798 21.164389 2.9950087 10.535804 10.986008 5.8293304 -0.8832998 4.767803 -9.627162 -5.967411 3.0588102 -25.517864 -18.246368 -2.1092978 -10.257594 -7.327338 16.983778 -10.166129 11.525542 -6.202669 1.7241552 24.93185 4.54101 -4.0026155 -5.217562 3.138986 2.5290093 0.5932301 2.1679964 -1.7697489 3.4344125 -15.862612 -9.096206 1.4119759 -4.6803627 -0.34741178 16.705982 -3.601557 -6.608291 3.1923184 2.0172832 16.095636 14.411618 2.1656039 -15.85464 -0.04710748 9.274699 -9.528519 4.6527567 -13.425175 0.3299107 -8.347711 -5.424929 12.832171 -13.786884 -3.8685434 -4.305163 10.655538 2.2646384 14.806856 6.9343386 -4.0862093 5.322002 24.188736 28.165226 -12.294587 11.1890135 8.230103 8.336568 -2.2843902 -18.484503 -17.160347 -7.393128 18.662416 18.807304 -11.207171 13.06105 -5.3201494 14.146455 -5.2890058 10.094904 -4.079662 17.498098 -6.270472 3.376224 -9.780303 2.5235882 6.422812 5.2946053 6.019762	Reactive Blue 5 quinol form(3-) is the organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, obtained by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5 quinol form.
138756162	2.3312743 4.5072975 1.4509413 -6.3917356 -1.7972633 -4.726388 -3.2993138 3.33461 -5.7754793 4.63985 6.604456 -6.3146343 2.1188397 -0.46568662 -0.70591676 -3.714613 1.0699816 4.023049 -8.41274 0.73951185 -3.7183478 -3.2695205 -1.0999079 -9.835986 -3.5461001 5.7628026 1.9349769 9.361726 -4.2685585 -5.436125 -0.36938208 -5.4745193 -1.9418954 5.014364 9.104129 5.8147135 -2.2902377 9.555806 -2.1455724 6.55427 -0.23836315 -8.078144 -0.9608731 -1.6737763 -8.056342 1.9509157 -1.0089575 1.9712007 -2.0975022 4.507498 7.016208 3.6174781 6.2534847 5.3652 3.248751 -4.9126773 1.0415587 -0.2750225 0.6004503 -3.4504147 -0.3268457 -8.77285 0.13834585 10.182714 3.3039355 0.6997305 1.8722692 -0.70668924 3.5315473 -5.442179 2.5293972 0.26613462 -4.7255807 2.2345948 -2.9158037 1.2451847 -2.1720207 5.5773706 2.7128956 2.338392 -5.000382 -1.0884806 1.0107182 6.7888727 1.9479122 -1.579489 0.57446164 2.228334 9.073774 -5.4943156 0.6405641 3.7439654 5.5585637 -1.7266564 -1.4111601 0.072330296 -0.03526646 0.60767406 1.8650414 4.5181518 4.303314 1.6738461 -4.947386 -2.1514943 -6.7967963 4.106734 -0.7584689 0.96219933 3.7085054 6.1152587 -4.404862 1.8432758 -8.846512 -2.2336445 -0.05488535 0.24498658 -3.3793 4.2308717 5.036257 8.260246 10.743515 1.6270734 -1.1072152 0.47793907 4.1558194 -13.569342 6.666065 10.793683 -2.8770967 5.9750214 9.697356 -6.5839353 -3.853327 1.7444725 5.88135 -3.3475623 2.7072723 0.892053 11.723146 0.9117225 -4.343256 0.6296595 1.118538 5.2089577 8.022616 -13.41678 -3.20611 7.8942075 -6.61831 -0.03719636 0.047968768 -1.5445223 -8.721866 2.44071 -2.221811 1.7241173 2.9435883 7.6402435 11.297042 -1.6126858 -9.469152 4.2661386 -2.0630887 -6.2851954 6.470296 -0.28093797 2.9744673 7.8943057 -3.269939 5.5332227 0.95108765 6.543446 -0.74590415 1.7886094 -1.3131223 -0.16243407 10.092609 3.786338 -7.639622 -8.599113 1.7915651 1.4758791 -4.1337633 1.0256342 6.09191 2.97476 -3.2821164 0.5221018 4.2683187 7.77848 2.603114 10.958541 -1.2828411 -1.6979694 -0.052125886 3.1585546 3.5475302 5.01443 4.4455853 1.2258857 -3.7044094 1.1610619 3.0425866 2.3560607 2.0485265 -5.8525863 1.0974513 -1.6757146 2.2673883 -0.5417067 -2.8602529 0.776737 3.7819328 -7.7052784 2.2204678 -3.0624084 -3.0515773 -3.7145686 6.320559 -3.0002491 -2.7807286 6.338243 -4.6721563 4.0964956 -14.901536 2.5597243 -4.5850534 0.0571993 -5.344712 5.449731 2.1473603 1.9083996 -3.2389836 -4.255331 2.899846 -0.6339453 9.069967 -1.8411982 -4.437797 -2.504682 -1.5802217 -1.1557844 1.7032611 -2.3552644 2.5329509 3.1080477 -0.8542405 -0.20724615 -3.9724345 7.8461103 7.2269177 0.26486573 -1.1744624 3.0060837 1.8178263 -3.507105 7.7617183 -4.416373 -5.7914543 -3.691625 3.1429768 -4.839993 -1.5629723 -2.6751842 2.8796263 2.282782 3.654406 -4.2444644 7.0208993 -3.1586602 -4.348728 -2.2355793 1.1189611 3.0392268 0.87057966 9.759009 -0.4867829 -0.69808424 4.5224047 -4.6395473 -6.2989087 2.7364957 -2.9780784 -0.7187822 7.383373 4.5643225 0.2632865 -2.203329 6.007968 5.5162826 6.745093 2.4052968 4.9474835 -1.8485069 2.0555258 -4.447764 2.9974823 0.86725855 2.856727 2.955931	(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate is an (omega-1)-hydroxy-long-chain fatty acid anion that is the conjugate base of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and an (omega-1)-hydroxy-long-chain fatty acid anion. It is a conjugate base of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid.
51351660	2.0190215 12.772465 -1.3514918 0.19429246 1.0604417 -18.299774 2.5663157 6.992029 13.308489 4.0355554 4.667931 -7.6341734 -5.285786 14.018927 3.1632504 -1.4463977 8.283775 -3.9549706 -26.362913 13.652742 -8.718856 -16.594624 -12.9490795 -4.6959662 -10.096526 0.2304634 0.56789696 11.106557 -1.1499981 -9.79653 0.9144007 0.09155729 4.3725133 10.160779 16.915827 3.3808875 0.58691764 10.047912 -2.0717099 -3.270805 -7.192963 7.4517517 -0.6143664 -5.441687 -8.4539385 0.44670984 3.094739 2.901356 1.8177155 10.656998 11.937617 -5.9115057 8.207667 5.5997 13.434579 -4.314085 -3.7763216 1.6529622 -8.130904 -3.934551 3.8355982 -3.8663902 5.3375583 9.345246 -7.681913 1.3579868 3.1771579 5.7772512 4.2892084 -4.4033155 2.528491 5.2505207 -15.9984255 4.684648 0.027327932 -3.4387908 -17.946087 11.242305 4.953596 5.5963078 -9.078338 -9.425844 -0.676841 4.7887664 -0.36986625 -3.733829 11.64784 2.493006 10.266251 -7.5735707 -4.0899396 0.6237539 3.2096734 3.8472776 -6.529189 1.1578183 11.2432 -0.9832964 3.520183 -3.426184 7.316536 -0.12136379 -15.222926 -2.2077396 8.383243 0.620249 0.33759648 -3.7048242 1.6853305 11.59018 -11.015002 0.004165411 -0.32652536 -0.6714849 14.714643 -6.8275027 -1.0061482 2.0883052 10.459352 7.2275605 10.247674 1.6651239 -17.784557 -3.5975704 9.309907 -18.309853 20.454556 8.84532 -6.8673286 12.761205 4.845582 4.937438 -18.608644 16.633282 24.080627 1.9390278 11.162434 0.15880662 17.18137 18.070269 -1.3382516 -3.1244922 -0.6418754 7.1690154 22.418314 -8.377574 -5.846473 20.808533 -14.633639 1.477236 10.686722 4.1708236 -20.59377 1.5285182 -1.7110331 4.060051 18.599464 12.437425 15.670935 -8.317469 -14.6803055 0.4666344 -19.62099 -1.4605253 4.223057 -8.199454 26.224293 9.401801 -13.434989 -3.2937796 8.461051 9.82502 10.6371765 -3.416767 -2.2293193 -3.631876 17.269793 11.666148 3.0219772 3.7494192 -6.4596667 1.2549268 -7.2913675 0.059792634 5.391254 -4.09513 0.40826076 -4.565244 1.7072759 -3.267394 9.480845 7.171483 3.87587 -0.2758767 -2.2916756 7.4874024 2.3561697 -3.2693183 -3.4124923 1.8994937 -3.7372916 -6.04024 7.4518814 12.75591 6.992737 4.2703857 0.44834748 -3.676113 4.4525185 9.472941 5.3521657 0.69794166 -5.6484556 2.9850094 -3.0523605 7.2715883 -0.35289538 4.471838 4.692589 -4.686394 -4.730233 -6.79699 -4.77589 5.9296966 -7.087904 -10.697961 -7.348611 -0.5360859 2.8564858 -1.524811 0.7501638 6.241526 0.33619538 1.4340205 -5.079497 -0.43239045 10.187218 -1.5235759 -8.505731 -6.493557 0.6569245 -4.349855 -4.761295 -3.1875226 8.079545 -1.4771034 2.6313143 -4.862308 -2.1288445 -2.8545616 6.3044815 5.707534 -0.3073451 3.9010663 2.070258 8.912886 0.2888651 -15.343436 -4.717911 1.8351626 -5.396956 -3.8540623 -3.4180155 0.12635316 0.55429566 -3.5723772 5.1300426 1.724007 5.412222 -2.1647804 2.564043 2.2601924 4.575542 -4.2378845 14.882624 8.8193035 -0.29899123 -9.351724 3.0011103 4.410816 0.34532547 -6.43678 -2.8773186 2.1757472 6.777069 -12.401821 -3.9690442 -4.666137 9.79311 0.25472373 2.5158408 -9.381096 17.460543 -6.408423 0.98611224 -13.731519 -5.484347 0.062200963 4.743956 6.2083545	DTDP-4-acetamido-4,6-dideoxy-D-galactose is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-galactose as the sugar portion. It derives from a dTDP-galactose and a 4-acetamido-4,6-dideoxy-D-galactose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-).
224389	-0.44189084 2.2946134 -1.5351169 -2.4277225 -0.26138902 -4.0971627 0.07440734 2.064433 -1.7985852 1.1803482 0.0126667395 -4.6619 -0.34543577 -0.8824147 -1.1019583 -2.3453472 0.689772 -0.6752035 -4.5929384 2.8447738 -2.2449265 -3.323043 -1.2326375 -3.8044043 -0.7058411 1.3573359 1.125153 2.456277 -1.9078296 -3.7500947 -1.1421807 -1.2867873 0.89168453 3.8448339 1.7418748 2.4708905 -1.3778652 3.8914242 0.29212698 4.039684 -2.2971735 0.7501291 -0.1405417 -0.45463344 -5.224501 0.65474343 -0.7231902 1.2415222 -1.2136441 2.7768164 1.6205927 1.4328961 0.87115693 2.6925397 1.1739562 -0.23521376 0.94189495 -0.3009625 0.13474706 -2.231542 0.24336651 -3.5811977 3.2671285 3.6886008 -2.5241446 1.4918406 2.1068714 1.1152706 0.6050925 0.39494872 1.752793 2.589163 -3.006113 0.422242 -1.4466571 -1.2561581 -1.5121874 1.1326585 0.5147845 2.4031062 -2.9725838 -2.676136 -0.97906435 2.790823 1.9474301 -2.239407 -0.39519027 2.2095592 2.512972 -0.41955256 -1.0226278 1.0652815 0.11676182 2.0472364 -0.20749292 0.8286749 -0.022818804 -1.2381651 -0.9956312 -0.009939551 1.5808553 0.48154283 -2.2209892 -2.551623 -1.6118052 -0.043137796 -1.7599502 0.39423004 -0.5374132 1.9253192 -1.66975 -0.44933394 -3.4404345 -0.2752734 0.07987356 -1.2305603 1.9043531 2.4344206 0.57245624 3.1917462 1.1721411 0.4331417 -2.9007823 -0.58961356 -0.32281917 -1.977171 3.400031 3.9717908 -1.6095638 0.06640498 3.9299798 -0.13146897 -1.9515601 1.5807776 2.6474307 -0.99812865 -0.8522933 0.9091366 7.4839535 -0.23326573 -1.2733474 -0.28115204 0.24519406 3.1090362 4.5016522 -5.4948 -2.0212717 2.9110355 -2.3753738 1.3984896 1.252075 -0.93895394 -3.9201336 1.0720385 -0.31843436 1.424756 4.440771 3.4189193 4.1569266 -0.7541317 -5.115565 0.4959979 -1.2860492 -2.4274678 0.59344506 -3.2293377 5.4347997 2.1630728 -1.8409686 0.8530079 -0.07960468 2.0626864 2.1735513 1.0445299 -0.5250143 -0.45353943 6.0274053 3.189066 -3.3906472 -4.423882 2.4765706 -2.0871575 -3.362986 0.6939608 3.843831 2.3243332 -2.302009 0.03053841 2.2205064 2.8840008 4.4964685 3.885634 0.56624573 -1.5416456 -1.7539797 1.2545826 2.5392287 2.2303605 1.5775629 -1.5630505 -3.736093 -0.5834371 1.1938689 2.6574106 -0.11536917 -1.4434463 1.5581374 0.70681643 2.2637284 1.886683 0.81111795 1.3595673 0.23215093 -1.8133216 2.6893902 -0.5769813 -3.4590898 -1.4053982 3.4974082 -0.37663102 -1.1378932 2.5370655 -2.758599 3.3720884 -5.7569566 0.5770812 -2.074995 2.7224557 -2.868712 2.0185187 0.4614677 1.325729 -3.0943005 -2.0458736 0.811485 1.2716962 3.6623855 -0.07231608 -1.8016461 -0.84033513 0.2947024 0.33615136 -0.49375188 0.19311437 1.4218146 -2.6182694 -0.4733293 -0.6691149 -2.5980482 -0.27097684 4.1191564 0.7241475 -2.0185986 1.271507 -0.66619855 0.008222461 3.9274256 -2.3424287 -0.4214935 -0.8862145 0.52857995 -3.821673 0.12140857 -0.50383437 1.0396215 1.0830007 2.2845178 -0.749629 2.1016393 -2.0346987 -2.2260947 0.8314177 2.8216236 2.0375254 2.495197 1.2152952 -1.471181 -1.4156516 -1.3267245 -1.5587213 -3.069804 0.18425637 1.708774 -0.7614373 2.405235 -1.1794513 0.6065289 0.28996328 2.3079913 -0.9322902 4.873385 -1.5763214 2.5051205 -1.9250208 -0.9329874 -4.7405124 0.8538744 0.19712436 3.1068025 2.6644056	3-aminoadipic acid is an amino dicarboxylic acid that is adipic acid in which one of the hydrogens at position 3 is replaced by an amino group. It is a beta-amino acid, an amino dicarboxylic acid and a gamma-amino acid. It derives from an adipic acid.
10368709	4.995485 3.450198 -1.2601613 -4.171419 -9.399655 -5.275346 -3.6366596 1.2467554 3.301483 12.268386 7.68195 -8.861937 -1.7815869 14.299698 5.209665 -0.47065026 17.548508 -4.524213 -12.437506 5.470438 -6.780815 -17.048624 -8.37477 -3.9871864 -10.85357 3.0933676 1.3470305 18.557104 -2.2067573 -9.411097 0.3255931 0.7587295 -0.2930369 10.524905 12.040003 2.7899451 -0.8010522 6.816458 -7.3405123 3.8139293 -6.9695024 4.6353827 16.97205 -5.1354833 -4.912462 -2.2440221 2.9300802 -0.82920283 -3.5948114 7.7346463 8.821369 -6.778249 8.846897 1.3904353 5.3858275 12.276678 0.0950002 8.529913 -0.24617349 -1.9453365 9.527817 -11.430688 -2.1839137 17.605843 -5.8453526 -4.0676117 5.041789 5.0559897 2.1379197 -3.1757197 -5.142936 5.3282547 -11.551063 0.26958454 4.4497805 -5.146766 -3.3497553 10.4035 5.225831 6.287303 -5.1842337 -1.7857819 0.23410177 10.484844 4.4538903 -7.31269 4.280527 -3.798217 13.333401 -2.3033051 3.019773 -2.0729165 -1.602226 4.2796636 0.32026744 7.3983226 2.8567595 4.585302 -7.411048 -2.926825 2.4496593 -9.886201 -7.0760384 -0.36820197 4.770488 5.386283 -10.475831 -6.475671 -1.1302342 10.476327 -11.35473 3.0703318 -0.7183533 -2.709244 4.8938904 -5.79663 0.41876686 -1.478126 7.5357885 11.759539 4.1427727 4.0973225 -4.146917 -3.2755027 8.003462 -14.191281 10.622127 6.4382463 -6.4181385 10.215201 4.089919 0.59364486 -13.034553 3.017209 12.654173 4.755384 1.7854995 3.9528744 15.491873 7.9498816 -10.796398 0.09652966 1.3756943 7.3823676 8.085126 -15.085842 -9.56068 6.020999 -8.404208 1.8386467 -4.3500266 -6.010545 -12.305423 6.3166504 5.927871 -0.77397037 6.416298 8.939116 10.817977 -5.7843676 -6.065739 4.1671143 -5.817089 -6.122236 -13.506475 0.79487234 13.191176 5.9105086 -9.646229 -4.87435 3.702361 9.010527 0.86067545 2.41068 -1.6185843 -5.217426 4.388544 10.977683 -4.4211607 0.6273815 -0.059293747 2.3439965 -9.845686 -0.6614964 8.054845 0.51927304 -10.75835 2.9618623 3.2484026 3.4968128 10.141579 8.082673 4.6696334 -7.946695 6.109082 2.148636 8.8045845 -1.8610874 2.5235596 2.9235954 0.9956351 -0.085661754 7.6230254 10.570319 0.1660366 2.9921372 6.7268195 -2.557087 6.710768 7.6106515 2.9106665 3.3086593 -8.635192 -7.290207 4.5936832 2.3850958 -2.6854248 -0.84930056 5.4563417 1.7782081 5.5517955 -4.592136 -6.3072796 2.0286849 -6.2800045 -9.483752 -3.5164814 5.9695406 1.6196283 7.3971887 1.1942511 4.9317565 3.4684095 -6.9102373 3.3814132 3.5382102 6.283143 -0.60475975 -2.7167852 -13.341665 -5.3800797 3.085319 -4.1995463 1.8163373 -5.127172 -1.9327266 -1.1306404 4.3852377 -5.9831033 -6.498623 3.1110933 5.806439 -3.7749567 2.6414888 -0.03664154 8.312189 7.1526976 -5.462159 2.4041936 1.1347134 -9.0650835 0.87495804 -6.955774 -1.1587708 -4.2552276 -4.8540735 6.347144 -1.5372982 6.545616 -4.8005624 -0.29049695 -0.9507976 -2.8388286 12.64897 9.38525 -2.2675147 -3.531725 4.1213007 -1.7109339 -6.8327756 -14.91333 -2.3660243 -1.6369622 1.5047148 2.153259 -7.759523 -12.909459 -0.58976394 12.017556 6.0010414 10.308096 -1.6919358 18.700624 2.4504461 -6.9789114 -17.575756 3.8441079 -0.49452284 4.8343477 7.7862372	25-hydroxy-3-epidehydrotumulosic acid is a tetracyclic triterpenoid that is lanosta-7,9(11)-dien-21-oic acid substituted by hydroxy groups at positions 3, 16 and 25 and a methylidene group at position 24. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a secondary alcohol, a tertiary alcohol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
70813	2.1424873 5.537591 -4.015235 -1.1085525 -0.7075803 -0.91264606 -5.4283276 1.2943764 -5.1857805 3.9472203 1.6484987 -1.388556 3.638486 5.401955 1.7349347 -2.60428 2.7534413 1.4549189 -5.0393996 3.1854002 -1.090703 0.4622203 -0.40330315 -3.500117 -2.454752 -0.2869408 -1.8744562 3.6555433 -1.6476495 -4.264463 -1.4722714 1.7018837 1.2392042 3.6953974 2.2119694 1.4053928 0.94471216 0.99075997 -0.3968246 -1.3264085 -1.0358286 -0.10143471 3.104271 -0.3438557 -2.1882954 -0.8049356 6.1845274 -5.1044245 -1.9950255 -2.9732285 4.099783 0.81656164 3.437449 2.3769636 -3.1353643 0.94413733 -0.94388306 -3.1483908 -1.9400852 -1.8734149 -0.69633055 -1.6528951 -0.247104 5.0265565 -1.164362 2.9410524 -1.1745392 -0.8011635 -0.9773684 0.04336901 1.5673804 4.010028 -2.2756202 -0.8746832 -3.2191434 -0.9607981 -4.968112 3.578672 5.3802457 4.8042345 1.597367 -2.0360653 1.8172499 3.9244943 -2.001035 0.23480038 1.3774629 -0.83876276 6.4462676 -1.2559701 -3.5822313 -5.3761106 -1.3089883 1.6464299 0.060796946 1.2682198 0.8834838 -2.4849803 -2.4940982 1.6559772 1.1890147 -4.679924 -2.6112192 -1.735697 0.7497475 1.558858 0.17539072 -2.633807 0.3238744 2.09466 -1.8662018 -2.0080812 -5.1003237 -3.673596 0.17930448 -0.5183702 1.2398697 0.37594077 -0.85557204 4.480486 2.2072172 -3.8367836 -1.147678 0.13753432 5.1471972 -4.8812037 3.2912438 1.9551494 0.47594243 2.0793598 2.6601691 -3.164357 -5.20885 0.41738036 4.167608 -1.1446514 -1.0043999 -4.157205 -0.64571565 1.6363577 -2.2798266 2.0975137 2.8451333 1.720421 5.950136 -3.3983305 -2.910028 3.3985143 -5.9496264 1.1383023 4.486934 -5.005413 -4.065325 2.7010703 -0.6148679 -1.7768122 -0.91217816 2.7845306 -0.2167078 -5.1080117 2.187458 0.73240185 -3.937589 -0.14272206 1.3970284 -2.0688374 5.4486895 3.2240036 1.35327 -2.0620651 -2.1210911 -0.9427757 4.2600822 -1.0643911 3.580162 -2.632545 4.1692677 -1.9958009 -3.7627385 0.9171127 4.7376556 0.63216174 -1.1251271 -3.1748855 3.4651675 0.74124837 -6.3691335 1.7841175 -1.1188616 -1.0363982 8.983948 -0.5213102 0.05364941 -2.0137637 -1.9899647 -2.2534373 2.8876972 0.04642819 0.7470788 -1.0561436 2.966534 -6.3092093 2.8315504 0.30411178 0.8933743 -0.20871207 -0.5372117 -3.4864705 4.3393087 0.4358613 -0.007908244 7.1084747 2.9416528 1.8206068 5.180954 2.0484455 -1.395118 2.8020272 0.47091904 -1.052379 3.3000197 -4.407331 -1.921499 -3.5130575 -5.619439 1.5408832 3.6987734 -2.8649514 0.45730075 -1.2858562 2.1306572 5.392952 3.1887498 -2.2874844 -0.51012117 0.23316781 -3.1796443 0.6108696 1.4203988 -1.4791785 1.7208041 -6.2854314 -0.7677573 -0.37147146 -2.4398198 0.11898787 3.2180161 -0.6485211 -3.2866046 3.1939487 0.100448355 4.3431916 3.939414 -0.26609775 -1.0987725 0.35649127 4.1977477 -1.1608247 0.18322991 -6.474335 -0.8708749 -0.20461959 -5.596319 0.42825997 -2.7637033 -1.6095434 0.48018107 1.1700057 1.2824842 3.4830704 -1.0509291 0.5225472 1.4200404 5.9687066 4.981252 -4.613149 2.7102666 7.124694 -0.29598045 -2.3743086 -5.0754075 -4.6181984 -4.456597 4.4483714 0.84565145 -0.609575 1.6833116 -0.706552 0.9547229 0.46508244 1.5538673 1.6961609 4.1040654 -0.13059445 1.8466508 -2.7456014 0.5230585 3.7801363 0.4739111 0.7440307	5-(3-buten-1-ynyl)-2,2'-bithiophene is a member of the class of 2,2'-bithiophenes that is 2,2'-bithiophene substituted by a 3-buten-1-ynyl group at position 5. It has a role as a plant metabolite. It is a member of 2,2'-bithiophenes and an enyne.
72287	-1.2184658 5.8822165 -3.2869215 -2.669137 1.5083927 -5.7447257 -8.278573 1.2495061 -6.9151316 3.7285628 7.04585 -7.791786 1.4443715 10.546695 5.9052424 -0.85101753 1.4646162 1.2863991 -9.808033 5.148814 -4.193999 -1.3566679 -0.2727163 -6.8349338 -1.1541716 0.5618431 -2.2136455 8.668613 -1.5847498 -8.585221 0.7380432 -0.8933462 -0.663939 4.5072765 1.7714058 3.4411268 0.10261392 4.6437564 -3.3448262 -0.8685405 -2.2560894 0.6227567 4.3545136 -4.3835516 -0.9707502 -1.8136342 7.210096 -5.4009237 2.2503648 0.1323661 5.7268257 -2.6354136 5.1568155 0.22032064 -2.7062807 -0.6471118 -1.4665935 -4.245724 -4.3688297 -2.7104418 -3.7579565 -0.7113994 -0.66716874 6.813539 -1.2379405 0.16839072 -0.8645813 -2.4205866 -2.2423296 0.86168355 0.419251 1.9457567 -1.9910685 1.0667353 -2.8125384 -2.45291 -3.7706852 7.0445905 7.9712844 7.312797 3.0877547 -1.2129698 1.1814213 2.3688395 -0.25482732 -0.42284182 3.145753 -0.9363444 10.276638 -2.6490011 -2.0634851 -4.3733735 -0.17904352 -0.043517247 0.7288853 4.331109 -2.5904944 0.912135 -2.8043976 1.6870725 -2.1922176 -5.671499 -3.0836606 -0.3180589 0.35523403 3.3515346 -0.2010197 -4.920261 -0.59496284 4.680524 -4.0397134 -5.194438 -8.58134 -4.913212 5.3129964 -1.6812791 1.8329958 4.536348 -2.1793487 6.1163774 4.003743 -1.3097036 -3.7142239 2.326308 7.53656 -11.154524 7.573609 7.123555 1.1664063 2.9420257 7.30078 -3.1230102 -10.291021 3.368191 5.3580747 3.5068977 -1.3005245 -3.1287234 1.7363689 1.8186015 -5.8979044 2.4430735 0.50195014 0.53655964 10.0981045 -6.9308424 -0.8943265 2.9373975 -5.613415 2.655772 8.093352 -7.001775 -10.553513 3.3155847 -2.0612485 -2.80115 1.5057628 0.6042149 3.4158015 -6.7127204 -0.554626 -0.28094476 -8.6104355 -3.4101832 3.4753041 -2.5614998 10.536879 7.6833143 -1.2077624 -0.3595608 1.1927747 1.0420582 5.568748 1.9518913 4.198813 -5.670012 5.8235154 2.4864213 -9.789854 -0.44138217 6.8907857 1.1575198 -4.888338 -3.1796644 4.585869 -1.0851647 -7.28137 7.0096555 -3.899746 0.8174875 8.24812 -0.659495 0.29534268 -1.9957694 -2.1849914 -2.7770057 1.4212754 -0.9783641 -0.3026265 2.019123 5.5306196 -7.554644 1.3702513 -1.0413697 2.5681763 -0.04432132 -0.2757805 -3.240302 3.3295887 1.1754346 -0.5525205 5.904747 3.7134492 2.6691978 4.4252987 2.590531 -1.2432207 4.938271 -2.0701742 -2.9042385 3.7936192 -9.518137 -5.842918 -4.4874682 -8.8567095 -0.9166042 4.9140143 -3.619951 1.1953927 -2.2068102 5.7421646 9.4456005 2.172362 -2.5853822 -0.33939156 0.7950216 -3.7077816 0.57961094 -1.0200018 -1.3809124 0.6241727 -4.6604705 -2.449552 -0.073786005 -2.4286714 0.21811233 3.7090826 0.75304115 -4.8989344 3.2187743 3.057085 7.239658 6.382088 -0.0019945279 -4.1622686 -1.8852537 3.097211 -2.4133244 -1.325871 -6.654615 2.1773038 -1.9598165 -5.9114842 2.1882281 -4.389507 0.5556996 -0.9456644 0.18707505 2.0829206 5.5135126 -0.018746838 -4.881864 0.17259666 8.506143 12.032942 -4.717906 1.9900537 5.423706 -0.64069474 -4.041145 -9.26497 -5.7649746 -6.2769666 7.243251 4.3549967 -1.236502 5.390273 -1.1700284 4.443993 1.4697906 2.0497665 2.7657878 8.280823 -5.2884827 2.74976 -5.761554 0.69267 4.4311333 3.7169685 2.1530511	Methotrimeprazine is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a cholinergic antagonist, a non-narcotic analgesic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It derives from a hydride of a 10H-phenothiazine.
53356686	-6.8346696 17.686317 10.60265 -1.5900779 1.7650099 -49.34207 5.7217407 -1.0185518 29.900223 11.052821 -1.1160223 -12.702781 -23.886448 16.078247 13.004315 -7.8033185 13.169021 -21.808424 -58.712936 28.248182 -14.126153 -36.333504 -27.965176 -12.586389 -22.024055 5.3622255 6.620454 15.14918 3.7364905 -14.299363 6.063989 -4.7608123 7.6239104 21.696014 41.84575 -0.21701708 -13.19227 25.382214 6.2441125 0.15862355 -27.393202 9.763246 -5.0424824 2.9632006 -7.4137363 0.5536207 -2.5716016 18.457361 -2.8436058 52.15923 17.699253 -7.9375668 25.158043 4.1404963 37.59717 0.0789011 -9.818625 24.174452 -9.662431 -6.0920258 10.795654 -18.28061 2.4253826 13.508354 -15.191537 -0.53902316 10.926758 10.006174 -2.23315 -18.799015 1.7964935 11.711416 -24.628284 10.8212185 0.06721392 -16.730923 -41.987747 27.894358 -2.351043 5.547459 -22.42962 -17.87967 -13.636008 7.007496 13.89646 -5.29667 22.89107 7.106304 19.840616 -8.429699 -2.5879788 -0.59513503 -1.2936039 8.450797 -4.320781 -13.079179 21.113758 7.7303443 -0.120351955 -8.980174 24.017971 -1.6600513 -34.33977 -1.3272974 22.309343 10.455916 -2.9017177 4.125851 4.6357584 12.154914 -18.090166 15.904002 10.327965 -5.3741517 36.271183 -23.86765 -11.235989 12.877981 25.457909 20.540483 23.554438 8.78638 -29.071194 -8.858407 16.56818 -48.310066 39.832977 19.843596 -30.433115 19.892862 -0.06186546 10.609084 -30.43327 41.288464 52.441505 11.456003 12.993214 -8.724728 38.624416 33.813633 -21.336178 -0.28430817 10.00254 11.276328 55.109997 -19.083984 -19.351624 40.404827 -31.602726 5.868661 22.145144 10.617811 -23.816666 9.671024 0.1568395 14.633691 45.838688 25.509958 49.215485 -10.358045 -45.64438 2.079528 -22.049314 -1.4586155 14.963391 -6.6468706 69.61682 18.639992 -27.274792 -0.1694062 19.406471 27.530647 20.928394 -6.460136 -8.265395 1.4102805 32.58071 31.530445 -7.6725183 -5.1103396 -26.742792 6.0714087 -24.102184 0.6822819 2.7496097 -9.285039 8.066842 -20.590954 9.056756 -2.3906302 16.329918 13.137523 5.8326344 17.172924 1.6168797 18.850368 4.433109 2.4231455 5.2616434 6.156546 2.6715803 -3.8970258 13.68314 33.52297 13.510094 -2.7357402 -6.036967 1.7231935 -1.2126178 20.495956 4.9775 -6.528118 -19.13571 -10.149502 -13.051881 20.712048 -5.8427024 0.50917983 12.468228 -15.43165 -6.026291 -2.3240113 -1.5966722 24.110476 -10.281467 -24.057747 -23.976177 8.112594 11.391881 12.592901 0.06794006 6.4050865 6.851104 4.000759 -5.9220843 3.5426538 27.125275 -2.2773054 -34.82538 -15.196682 -7.965152 -3.3118837 -0.8463108 -6.3872795 20.827282 6.41923 3.8714335 -17.621311 -6.794616 -4.653907 8.551265 8.218132 -16.328026 13.566721 16.554165 20.548141 -0.0051716417 -36.719215 -16.33857 9.226802 -17.674314 -16.945896 6.9425077 -3.2138336 5.1707163 -10.869758 17.621151 14.273459 25.213701 -5.608042 2.9122405 1.8232914 3.0126612 2.5155609 38.442764 35.323433 -3.8953004 -17.15048 18.34781 16.321455 1.4385159 -7.196998 5.4859242 0.5470085 25.040813 -22.599934 -14.622014 -9.748303 30.466238 8.596762 12.657962 -14.511438 43.06243 -3.6123652 11.587226 -37.082283 -6.1867614 -9.259817 21.178999 9.625617	Alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->3)-alpha-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)]-alpha-D-GalpNAc-(1->4)-alpha-D-Manp is a branched amino hexasaccharide consisting of alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose having a alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl group attached at the 4'-position (on the galactosaminyl residue). It is an amino hexasaccharide and a galactosamine oligosaccharide.
9727	-1.4098859 1.6999503 -0.17613477 -2.3936472 2.693001 -2.8107846 -2.9274864 2.211008 -3.0768166 1.4734395 2.6258643 -2.936658 2.0718336 2.8445597 2.393442 -1.1142802 0.79621744 0.46698427 -4.33134 1.8653896 -2.8543262 -2.681784 -0.9392965 -5.1236877 0.5074998 0.6659632 0.98754627 3.469417 -2.2793636 -2.3669126 -0.44047093 -1.2516695 0.76938945 1.9421712 -0.09734824 3.089046 1.030642 2.2774267 -0.42389357 0.4064886 -1.6288381 0.0078019127 1.4004492 -1.9097346 -1.4964648 -1.5471678 3.9330094 -1.2323159 -0.23743726 3.4485557 2.858936 1.3013994 1.2578278 1.4713267 -0.9477219 -0.7505514 -0.62059927 -1.7162039 -1.2857544 -0.38734704 -1.3264234 -0.26000667 0.8640741 1.162627 0.40937838 0.5315194 -0.5443198 -0.57979447 -0.9109035 1.3773676 0.28379282 1.2477723 -0.87086236 1.494716 -1.0652456 -1.1932245 -2.055867 2.6484442 2.7893796 3.130755 0.061847165 -1.7077905 0.08614811 0.30622 -0.29054534 -1.1477165 0.91564214 -1.1633494 4.1429257 -0.9047147 -0.61496866 -1.9843596 0.2405008 0.952461 1.1280638 0.29385513 0.029995166 0.17045772 -3.0560062 0.85249317 -0.1873212 -1.1616433 -2.9501002 -1.4790072 1.9632853 0.9906665 -0.023290753 -2.2968333 1.2203805 1.3188044 -2.4086268 -2.7236812 -3.2054758 -1.1403981 3.332432 -2.6636126 2.9083016 0.41613063 -0.3646992 3.428918 1.1100339 0.18004735 -2.7265718 -0.85694736 3.8785121 -3.8736553 1.9238095 3.1412017 0.5118267 1.7963648 3.2179031 0.20023133 -3.3213713 1.032269 2.749955 0.9980461 -1.9276438 -1.7796637 3.2404792 2.0261235 -1.4544449 -0.43312696 0.33438367 2.0181692 4.750033 -4.8686576 -0.76036894 1.5202003 -4.5025706 1.8451935 4.279176 -2.3149772 -4.862188 1.6532722 -1.808244 0.069631934 2.4032311 0.79891247 1.2430291 -3.7577806 -1.5009956 -0.49251422 -1.7149233 -2.545728 4.1491137 -0.6268978 4.6388855 2.5005934 -1.5560343 -1.8637204 -0.20809455 0.64091957 2.9733257 -0.30152026 1.0385027 -1.8231406 3.2944522 0.4603546 -4.902234 -1.550818 4.2737246 -0.88074917 -2.9603572 -0.3546545 2.9937668 0.4270847 -2.2897778 0.5625868 -0.6752093 1.1636425 3.9109364 0.028162569 -1.1194108 -0.8305075 -2.3217134 -0.39615992 1.2935952 0.65143955 0.5316118 -0.8995393 -0.25471157 -5.043215 1.4442108 1.7652845 -0.8403404 -0.74581623 0.036107138 0.089343324 2.877754 1.4954545 -0.7621037 2.9857047 1.3887384 -0.77387154 1.7264459 1.0771391 -2.4368985 1.4404439 6.946921e-05 -1.9955428 1.0963602 -3.7292912 -3.544634 -0.6501114 -4.0604105 0.34696114 2.8158712 -0.109064594 -0.37086296 -1.0564327 -0.18932 3.815685 -0.3827788 -1.6736064 -0.777635 0.4285377 -0.5936876 0.6084735 1.3472792 0.08507809 0.72812176 -0.78498226 0.08668494 -0.53156495 0.8334248 -1.4379586 1.2724383 -0.6388172 -1.8469899 2.0395403 1.4819695 3.1390438 1.5580922 0.111657426 -2.8423915 -1.149434 2.2269676 -3.001439 -0.55470043 -3.1088054 0.36555186 -1.6268625 -3.2656133 0.61339486 -2.7126527 -0.18168882 0.5070756 0.64715236 1.9074315 2.089477 0.60578436 -0.6952135 0.26313043 3.4008408 4.8622904 -2.3982563 1.2587868 2.2054734 0.8017365 0.31177992 -3.4788907 -4.250694 -2.6070657 3.1458075 3.7199683 -1.2498592 2.560469 0.31338945 3.4824839 -0.21687411 2.449525 0.618268 3.2606893 -0.8252597 0.33196187 -2.9295793 1.1020999 -0.39271528 0.94247615 2.324758	N-methyltyramine is a member of tyramines. It has a role as a mouse metabolite. It is a conjugate base of a N-methyltyraminium.
65366	4.315252 10.411276 -1.9074295 -5.7151184 -9.696685 -12.282472 -8.466969 -0.25900736 5.7085586 8.148807 9.751246 -5.3120112 -1.2056986 12.359435 4.585921 -1.2106864 16.01146 -2.3847017 -19.687305 6.5912657 0.24896169 -17.159248 -6.6162076 -1.3402565 -8.6872015 -3.7832868 0.23801625 16.576828 -0.7405875 -11.861178 1.7110215 -3.2843938 -1.710199 9.116649 12.212784 1.9597287 -0.6330818 9.575742 -2.8024912 -1.6821674 -7.3796167 12.011083 11.504471 -10.020889 -3.5093582 -6.9575443 2.4121575 0.44227734 -1.6146829 9.17922 13.479973 -8.383392 6.8254304 2.3284497 5.5578127 6.293846 -6.633546 3.2129147 -5.672396 0.1761174 8.137685 -6.697986 -4.306492 17.818062 -7.560545 -0.034073114 6.4961476 5.808541 2.2224998 -2.159926 -5.8422804 4.9960823 -13.105189 2.1514213 2.0705848 -3.0393112 -12.085498 13.807843 6.3841023 11.625293 -4.29309 -4.0570035 0.9288344 10.045388 -1.3765316 -7.7999563 5.8810205 -6.3040605 15.509838 -4.617718 1.0626328 -3.2604284 -3.280361 4.3519096 -4.0884514 5.010613 7.587395 4.679767 -6.671275 -7.1550446 2.882384 -12.806223 -11.402635 -2.3970935 9.877925 5.155991 -3.578647 -14.613675 -2.4038723 8.470374 -7.0468698 1.7290936 -0.57506776 -4.6259637 15.428793 -7.152979 1.914706 2.4562645 6.4541054 9.595217 1.9086866 1.0055997 -5.244455 -3.8425055 11.839424 -18.335035 13.831691 6.52174 -2.6207492 10.857703 4.275524 3.4545796 -15.681266 9.157641 17.158087 6.973636 2.337059 -0.777477 12.343091 15.474964 -4.7632475 -1.6888435 -5.589232 1.8241165 12.685928 -13.0295725 -8.140173 7.639461 -9.531742 -2.0478342 2.7408864 -1.8831744 -17.43035 4.436598 4.799374 0.1815244 9.060785 5.907628 10.706117 -11.077952 -11.345541 2.2969546 -4.9119105 -5.179136 -5.9323354 -0.7129784 22.494898 10.94049 -18.049826 -5.8973207 5.3937697 11.74514 5.06829 4.5284667 -4.494828 -5.690364 6.6701064 12.968649 -4.6414695 1.1875726 -2.0232868 1.3840983 -15.722623 -0.67044723 0.5653215 -1.4285337 -12.546441 6.0068464 1.766742 0.61263686 10.418934 4.5508585 2.787657 -3.8871124 5.222917 -1.8002644 14.008012 0.1012331 0.5349865 5.3041406 -1.4425969 -4.3338337 3.4132266 14.139891 3.9258614 3.0830982 9.801494 0.362415 9.294032 10.304681 2.6646907 1.2652501 -4.5613027 -9.138557 2.803945 4.9985023 -1.901789 2.0817237 4.385783 1.7813594 3.2187006 -8.998891 -7.3070683 2.2984123 -6.512817 -7.2237997 0.736985 3.4078193 4.2970567 3.5133328 7.386714 9.658495 2.9060488 -2.5546799 -1.3529435 3.8217955 1.9743853 -0.5149705 -7.3230734 -10.076444 -3.6263695 1.3512722 -8.511102 2.7676 -3.8308423 -7.267707 -0.16366372 3.5511441 -6.8459496 -6.958525 3.23534 4.1187778 -5.0221667 -0.5751425 -0.8931015 8.540864 2.9311016 -5.264399 2.6903427 0.44009688 -7.7718725 -2.364444 -5.3415976 -0.9141787 -6.757692 -4.011183 -1.4301491 1.0791037 3.5499477 -1.7513838 3.5251248 -5.874592 -0.17804536 14.348612 10.821157 -2.1837432 -0.5782271 3.892971 -1.6118882 -1.9948881 -15.792832 -7.18057 -3.9674757 7.4933653 1.7314304 -8.521952 -4.457089 -2.388654 11.271107 3.69827 7.2726116 -3.479547 20.629646 1.8049839 -3.829205 -19.465963 3.8823771 -3.2714696 3.7898314 12.036518	Baccatin III is a tetracyclic diterpenoid isolated from plant species of the genus Taxus. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an acetate ester and a benzoate ester. It derives from a hydride of a taxane.
53297389	-1.2285264 6.3284707 -4.481465 -3.3729684 -3.8341653 -7.7374735 -3.5994024 0.29008436 1.2258394 0.8310372 8.47517 -8.261297 0.49788433 11.997504 3.7875617 -0.72537285 9.210189 3.13032 -13.293607 4.757001 -0.9229218 -7.94535 0.97923636 -4.4407053 1.014028 -2.610696 -0.77420294 11.222621 -2.1755369 -4.7606597 -0.8919479 -0.58942443 2.7951794 6.3867865 2.7450962 4.9801927 -1.971798 3.7870288 0.53621024 -1.5757405 -1.2097833 2.3659675 1.371023 -10.237454 1.1562235 -3.8997004 6.6933284 -4.8118215 1.4551802 4.8427453 8.097857 -1.1159046 3.186995 6.1426187 -2.1194701 5.54691 -6.099617 -4.3489366 -3.5627813 -1.9803863 -3.0303314 -0.66751873 -5.3143854 5.128497 -4.5498095 -1.3390505 3.2907012 7.9004855 -3.3574033 7.215267 2.990428 0.86252606 -3.468513 -0.54772913 -0.69594663 -6.092313 -8.536855 12.363131 10.701688 12.922867 -1.5176728 -5.8123674 -1.1823806 3.9233403 0.50800955 -3.1251724 -1.1175594 -5.793036 11.026725 -5.290749 -0.9788151 -4.062485 -2.9790604 2.2033856 -1.1579071 4.8223243 2.6627908 1.4298308 -4.471866 -0.36566788 0.815386 -11.101504 -10.849209 -2.9183378 8.228284 0.84645134 -2.1900551 -6.142518 -0.99108505 1.8441777 -5.4980497 -3.6705463 -2.586388 -1.5946628 8.963151 -3.5127363 1.6815751 -3.1301057 3.389156 7.166848 5.1951256 0.018807262 -7.337908 -2.3870208 10.515838 -8.615571 9.010003 3.489832 -3.0967736 4.4445157 4.571925 0.78228176 -11.276053 0.8641268 14.106533 7.624965 0.041243702 -1.1444411 5.982445 12.758996 -5.58551 -2.6885452 -5.5456686 4.119606 9.123694 -6.663582 -6.8168526 1.3127743 -7.406853 0.8846374 8.900801 -3.2636113 -18.485458 4.4634676 -1.9936298 1.2658495 7.935354 1.4788783 -2.1243813 -9.424484 -3.7777824 2.5898106 -4.1944222 -2.440448 4.592737 -5.434172 14.48633 6.174103 -5.6554637 -6.6718874 -1.3580471 2.4765923 6.037706 -2.7674408 -0.36131182 -3.135714 4.6857357 1.7424202 -2.7191973 5.3571067 3.4357502 -2.1045506 -9.933452 -4.023615 2.6369998 -3.5870657 -10.542888 7.7109833 0.14862594 -0.10074954 3.67984 2.3800704 3.23894 -2.4163213 -7.2451673 -2.6091287 7.9605703 -3.3565564 -0.61235714 0.8427011 1.420675 -9.5126 2.8125782 6.1115913 1.7711456 2.7296724 0.716568 -2.2519224 6.7157707 2.5741858 0.16494487 9.516035 0.19010822 -1.279844 5.324351 0.2794972 -0.70061994 3.956212 0.32298678 -0.69402367 2.7052045 -8.1092825 -3.480443 0.34835923 -7.180256 -3.2980087 6.6138287 -3.5197155 2.176548 -5.803768 6.786643 9.642827 2.5794516 -4.032998 -3.3956568 1.2517155 -2.059212 -1.5560629 0.29915452 -6.126325 -1.6242683 -7.8522034 -9.219683 0.56902343 -0.7782575 -6.4059353 4.118035 0.6792208 -2.5492668 -2.2250695 3.8801956 5.5807495 1.9025482 -0.5473981 -1.7662752 0.3864912 4.913685 -6.322889 3.9191902 -4.4611077 -1.9316657 -9.093597 -7.2573233 3.2224123 -5.546543 -0.094402514 3.1944847 1.8491582 1.693423 1.6624949 4.5736165 -2.7048528 1.4600756 14.70756 9.767951 -1.02455 4.3507 4.6268234 0.933804 -3.7389922 -15.83955 -8.774426 -7.4217734 7.401103 6.850363 -6.8645005 1.9076573 -0.61992514 10.534219 1.5258533 1.0799727 -0.36906675 11.685369 -0.84223235 1.064822 -8.68725 5.6416006 -2.1737769 3.6310823 9.684318	Nogalaviketone is a methyl ester derived from (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has a role as a bacterial metabolite. It is a member of tetracenes, a methyl ester, a tertiary alcohol, a polyketide, a member of tetracenequinones and a member of p-quinones. It is a conjugate acid of a nogalaviketone(1-).
25228911	2.3009686 14.817699 3.9989617 -18.931452 7.353786 -22.250614 -9.763497 15.03412 -11.578135 8.359528 14.708777 -22.25948 -1.007623 -3.0260415 0.383454 -11.313307 -1.6573268 7.5680366 -32.46331 5.3881636 -19.595348 -15.880196 -3.5620058 -34.15427 -6.8510346 18.38046 3.8812165 20.24084 -12.944951 -17.666512 2.530981 -12.624685 1.1570814 17.97628 17.91007 16.43485 -10.748165 34.415894 -5.046778 17.64076 -13.274223 -16.880754 -0.82220745 -5.407235 -22.650095 -2.2337685 -1.0532355 7.372044 -3.703924 24.662722 21.80638 8.880199 17.593884 13.290591 15.0845995 -15.364835 3.244765 0.06700024 -3.3354828 -6.775446 -2.0591283 -24.290667 5.6457605 27.162432 8.960723 3.5814373 -0.50623506 -1.5199331 2.037046 -4.85583 -0.78242517 0.07503687 -14.960744 15.61956 -7.2270246 -1.0818189 -10.05912 17.355518 4.830238 10.014759 -18.405489 -10.494568 -0.41891158 16.709064 5.8796434 -4.85612 11.9610815 6.371354 31.7932 -12.859947 3.7388742 7.739304 9.141188 1.4218369 3.8421125 -1.8249409 5.2589493 0.5852106 4.604499 16.59711 12.538614 9.322218 -18.116127 -3.5735264 -10.523702 10.228598 2.2290797 2.4344528 8.247228 20.74152 -15.432401 9.232542 -17.749775 -4.695336 13.409307 -10.397284 -2.479131 12.602673 16.39248 27.089758 27.43473 8.486649 -24.089365 -3.3884566 16.390564 -39.66121 22.891853 29.411026 -2.1304452 15.776417 27.997213 -10.77218 -16.80878 16.973177 25.745054 -3.5950727 7.0392747 -1.513415 33.097656 4.890736 -17.669653 0.14240348 3.589507 15.375414 37.33246 -36.941746 -14.247541 28.565094 -25.510853 4.2025657 18.28547 -2.8007214 -22.584118 10.3619 -12.449522 8.557841 20.87024 23.016699 36.817417 -8.98411 -27.696144 2.6045024 -19.415539 -18.449663 22.393232 0.3971364 29.695055 23.12812 -15.237465 11.667983 8.99833 20.77012 3.896607 -1.2410655 -3.6224551 -3.9158473 36.02853 16.787127 -34.33184 -31.425655 5.356283 3.0276306 -16.522562 5.8509026 18.593435 9.95209 -6.427186 -0.66579163 10.521295 19.670387 13.3584795 24.540892 -6.8531523 -1.6003956 -4.6977077 3.9108806 3.906239 16.296904 11.100891 1.322537 -13.172814 -9.894793 10.849002 14.079426 5.1010275 -16.084929 1.1993887 1.5279086 4.511472 6.1639967 -6.7962008 1.4210778 8.756149 -17.389761 1.6660225 4.682686 -20.193296 -1.3135822 17.94031 -12.257353 -5.596821 6.5488205 -15.22225 9.538712 -42.374237 2.1245987 -9.207587 0.49452296 -12.769592 17.279266 -1.4625045 10.249616 -11.374607 -9.793367 -0.3974963 0.51143533 25.014072 2.5534508 -12.178396 0.8191817 -1.4854482 -11.295984 4.683837 -6.894204 12.106343 7.507625 8.355039 -10.356573 -13.114842 17.87142 16.040876 3.9187427 0.08089335 7.3757625 0.08181284 -3.140988 15.969998 -23.30746 -15.5487995 -10.955265 0.96766174 -15.703544 -3.954388 -6.2565737 8.190001 -2.8487406 2.6292226 -9.490992 22.167234 -5.087465 -8.452461 -9.65556 3.532774 10.358941 15.756411 23.59545 -8.180025 -7.695766 18.425734 -5.436352 -15.003037 -9.380747 -7.204847 0.9286554 26.93866 4.020725 3.505656 -2.5560384 21.280865 11.2122965 22.16435 2.6862097 24.606224 -3.9078693 9.312987 -24.652199 11.634064 -1.2823565 13.089164 14.939093	1-O-{6-deoxy-6-[N'-(1-naphthyl)ureido]-alpha-D-galactopyranosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 6-deoxy-6-(N'-naphthoureido)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.
4685776	-1.8541857 4.0350113 -0.23232958 -2.3284488 2.9761188 -5.0652146 -5.7966127 1.0908355 -4.66857 2.7492704 4.5992994 -5.355895 2.7280648 7.089075 3.918467 -1.4468051 0.9322344 1.1982349 -5.7923865 4.1978416 -4.224628 -0.4752857 -1.4037329 -7.0586843 0.07747586 1.6804235 -1.1767917 6.932618 -2.932487 -2.709588 -1.001975 -1.1097207 2.5204034 3.2638443 0.13220796 3.3516145 0.3069041 2.261393 0.75222313 0.77295536 -1.3673867 0.3038288 2.4117556 -1.5807695 -1.442627 -3.9998674 6.6872654 -4.0970726 -1.2131805 2.2750168 5.2757416 -0.3265822 3.156236 2.647203 -0.24252707 -1.5464077 -1.5845491 -3.8534591 -3.5733857 -0.18956512 -3.031954 -1.610761 -1.753109 3.316871 -0.10191076 1.0314561 -2.2428875 -0.5846096 -1.9040732 2.4832366 0.12047741 1.7254444 -0.8440242 1.479967 -1.7747694 -0.6464777 -3.7995117 3.17557 3.4769835 4.299307 0.68389213 -1.7078292 1.2378674 -0.24969235 -1.1177653 -1.3387269 -0.12508698 -1.4962572 5.08887 -1.4896882 -1.9535588 -3.3813179 0.8334735 1.0587739 1.3921779 -0.014504105 -0.17653334 -0.6797751 -3.7038403 0.28773192 -1.4635243 -1.4667804 -2.983275 -1.6283097 2.1482806 1.1797943 1.2616386 -4.1158996 1.1578004 3.9544525 -2.200645 -4.004864 -5.2787523 -1.5272344 3.3961134 -2.9794943 4.5404286 0.34534708 1.4252211 3.4958956 1.4914243 -0.5275257 -3.458191 -0.44672474 6.1149635 -5.508515 4.9208455 3.3901758 -0.0041814744 0.53009945 4.5337515 0.70279956 -4.652045 2.2203047 3.7901363 2.7866821 -2.2314196 -1.9561679 1.9199864 3.194752 -2.1272507 0.43671915 0.8226898 2.7394323 7.7900686 -5.1113987 -0.8892314 2.0458333 -5.518995 2.9589329 6.4690104 -3.3557096 -8.031635 0.8811411 -2.9133635 0.18156287 1.4307358 0.80191463 1.8792477 -5.728823 -2.1977203 0.2788471 -2.916368 -3.1665652 5.808066 -2.4068234 7.0261536 4.647772 -2.1406782 -1.3301743 -0.4408657 -1.1399682 4.007683 -0.64011955 3.3644602 -3.6685545 4.701094 -0.7312644 -5.7118278 -0.9259735 6.6147165 -0.4975055 -3.3291836 -2.9098933 4.234784 0.065151215 -6.349004 1.1466833 -0.6032213 0.4821882 6.4973545 -1.4588132 -0.98349804 -2.838124 -4.6210647 -0.7376926 0.26839393 -0.626405 1.5039855 -1.711848 0.072764866 -7.874033 1.168687 1.6159819 -0.3063382 0.8108011 -0.47423455 -0.89404255 5.1800165 2.0626066 -2.9155078 5.8390155 3.093847 1.1035006 3.9198558 1.9887885 -3.8762407 3.467111 0.58110714 -2.9676816 3.5521195 -6.875693 -5.1844745 -1.4694593 -7.619777 1.2379242 5.622635 -2.8969617 0.53137225 -2.6187267 2.0954974 7.828616 0.6207653 -3.7291405 -1.0849488 1.1168629 -0.56495976 0.5103886 1.6771644 1.1172128 1.5443357 -3.4574277 -0.6855812 -1.0669177 -1.2190924 -2.6989284 4.088568 -1.1597562 -3.882489 2.1035385 1.1467892 4.7847404 4.1561537 -0.8958229 -3.5869572 -0.68330085 3.4963098 -4.840683 0.018836493 -4.944186 -0.55024207 -2.3197896 -5.6978498 1.4896035 -4.018243 -0.42589077 0.0871667 1.0544872 2.6294994 4.099072 1.0340853 -1.8230987 2.2351406 6.87722 8.9276085 -4.208364 3.5015416 3.7188118 0.4527538 -1.5366203 -5.1751394 -7.2914543 -5.7610555 5.7895947 4.1190495 -0.9498456 4.294154 -0.43203187 3.9078672 -1.046665 2.9031365 2.4332094 4.84603 -2.7655811 2.4635186 -2.4611044 0.8853021 0.50075233 1.2045332 2.734046	GS4012 free base(1+) is a pyridinium ion obtained by protonation of the pyridine nitrogen of GS4012 free base. It is a conjugate acid of a GS4012 free base.
312145	2.440012 6.8066487 -4.2165794 -2.9954135 -7.1418366 -6.186062 -5.5556154 0.58597076 4.9180007 4.759428 7.8303986 -7.7714057 -1.0256757 13.466243 2.8343256 -2.8419187 11.675406 -0.47670057 -14.149819 5.1722116 -1.3101387 -11.936731 -6.9405684 -0.874578 -5.783641 -1.4935815 -0.059269637 14.368055 -1.3179843 -7.4487658 1.872011 -1.6277128 0.21008588 6.866259 9.113551 2.9556932 -2.2054293 6.022871 -2.4235327 -1.7775302 -2.3674762 5.6850543 6.9328656 -8.909663 0.5757849 -6.2311935 3.2874126 -3.1347008 -0.37419647 6.551265 8.700286 -4.191585 5.4793563 5.492482 1.6174177 5.7499914 -3.0295157 -0.46532917 -3.051941 -0.7662988 3.02326 -4.103506 -6.1263857 9.283223 -4.2189445 -0.24461228 6.3679748 6.1096377 2.1051893 1.779246 -1.9949005 -0.19699544 -5.9333324 -0.40835303 2.2827687 -4.853448 -7.2441664 15.226547 7.7954035 11.241855 -3.9228618 -4.2962904 0.45233375 6.2168903 2.7473798 -3.4002993 1.7916024 -4.0829988 13.754709 -6.7009864 -0.53793514 -1.0703622 -1.794678 1.6130828 -3.0335078 4.773985 4.6443543 2.8436666 -1.8670819 -2.5968678 0.22748488 -12.020031 -10.441646 -1.6622015 6.1488814 3.9634836 -1.1801114 -10.089525 -1.9043101 4.6110554 -6.388027 1.3147672 -2.2552576 -1.8990949 9.627655 -3.2624147 -0.23378856 -2.097878 5.683058 9.044727 4.2243147 0.6420017 -5.368468 -3.4339783 8.973111 -13.030209 11.334744 3.0809796 -2.653874 9.136368 6.020644 0.46274912 -10.612842 6.0195665 14.902926 5.452174 3.272166 2.3897984 8.446665 13.710876 -6.066597 -1.7270358 -5.8583565 3.9593112 7.294323 -8.191385 -5.874912 5.7855506 -5.999908 -2.0283093 1.9435887 -0.9091407 -14.670027 3.4731393 2.094535 -1.4918233 8.747178 4.4052753 4.6628423 -7.6641316 -6.7976804 3.1927412 -5.7907004 -4.3049726 -1.108052 -1.8930542 13.7886915 6.9023414 -8.903507 -4.30055 2.4804895 6.6625605 5.2352552 -0.14343372 -4.5632033 -3.6906404 3.3652408 7.4158883 -1.1734561 4.0714993 -1.413689 1.1477146 -9.72034 -3.2504213 1.284554 -2.1615615 -6.568358 7.4099813 2.434868 -0.36126763 4.0012293 4.380533 4.339022 -1.1882879 0.7474323 -1.7141707 8.500303 -1.7930597 0.047079146 2.9319444 -1.9588038 -5.589478 2.8279798 10.100633 2.595997 4.5488687 3.2708035 -2.0636113 3.747401 4.650065 0.58566093 2.6823723 -0.9972307 -5.1337395 2.9567523 2.2393985 0.081559055 0.45816296 0.4304795 2.319107 2.4835393 -7.693165 -5.001036 2.3041468 -4.391457 -5.4921403 4.2912693 -1.2149936 3.0299418 -0.466501 3.694449 5.255033 5.3756647 -4.546916 -0.16239339 1.518848 2.4581845 -0.3403069 -2.159658 -7.8071046 -3.7762198 -3.8215609 -8.198579 1.562257 -1.8125787 -4.2568192 3.398683 2.858597 -3.3956256 -4.8788157 3.948123 3.142399 -1.385263 -0.5771148 -1.4866139 4.4034824 3.9465823 -5.621054 2.71824 -2.6579347 -4.219084 -4.7175803 -4.032568 1.9626737 -5.5806365 -1.7743605 1.2247121 1.0175604 2.7520292 0.80592924 2.5332763 -3.4466667 -0.6695596 11.028869 8.943561 -0.076109126 0.68168324 1.8413198 0.70264643 -3.7408323 -15.151045 -5.1537046 -4.58047 6.7122607 4.736878 -7.352935 -4.808777 0.1992962 11.920982 2.785955 3.226197 -1.4761225 15.015528 0.38344932 -0.19435214 -13.032109 3.8160412 -2.9322789 0.79633707 11.030395	Wortmannin is an organic heteropentacyclic compound, a delta-lactone, an acetate ester and a cyclic ketone. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an anticoronaviral agent.
102318041	1.3978599 6.6646557 3.777017 -9.641678 2.7374785 -13.927532 -1.4106084 7.596888 -0.92225957 5.1328707 4.4668603 -13.843253 -3.6351774 -1.3307452 -0.8558325 -6.057548 -0.81472933 3.4216683 -20.856112 3.3299196 -9.563992 -11.857559 -5.246361 -19.87009 -7.283197 12.261593 2.0502365 13.304113 -6.9571357 -8.284791 2.0394807 -7.023051 0.7705396 10.986222 15.421914 7.788865 -9.25445 22.793999 -3.6652846 9.91446 -8.180769 -11.365873 -1.2791126 -1.7529659 -14.5489025 -0.6149272 -4.034661 7.034086 -1.5107845 18.07379 11.44449 3.2249646 11.140594 6.329771 12.0390625 -8.8581505 0.90335655 1.9338062 1.1430129 -4.4398465 -2.0405197 -17.80036 1.9221976 17.731018 5.852034 -0.43800038 0.44983482 0.44267908 2.7209575 -5.95109 0.041898653 1.1045817 -8.552754 10.43819 -2.8002338 -2.4203799 -7.5037055 12.131247 0.4165135 3.165744 -12.850267 -6.1453776 -1.089065 8.763921 5.095224 -2.025794 8.963336 5.4906745 19.181845 -9.164678 2.203628 8.289882 7.4002433 -0.78856343 0.6935637 -3.8195233 4.852284 0.9944515 5.417115 9.534122 10.873267 6.019659 -12.011153 -2.1511118 -7.0883775 8.786658 1.5978931 3.5953271 6.1285563 13.184624 -9.129325 10.131973 -8.380429 -2.2351775 8.125826 -5.809714 -3.3841724 6.576323 10.970061 16.395609 18.440456 7.263009 -15.6215925 -1.8279772 5.5528693 -26.376036 14.9726515 16.353271 -4.590253 10.159007 15.242595 -8.616277 -9.066983 10.500761 17.142054 -1.865912 8.46078 2.9902067 23.648394 3.498869 -13.240076 2.9263747 2.120932 8.74825 22.86998 -22.656534 -10.573965 20.297873 -15.865042 3.3097925 9.020525 0.93246794 -12.173585 5.6215706 -7.9370804 8.383972 15.291841 17.62914 26.206781 -2.6170628 -19.540165 3.59767 -10.100459 -10.704909 12.426484 1.120451 18.691671 14.767815 -8.522066 9.784786 7.882638 15.444128 1.3257304 -1.3120401 -4.8205256 -1.4755857 22.638859 11.292819 -18.521238 -18.702427 -2.4710648 2.201333 -10.952099 1.5332278 10.496856 5.1899395 -1.4628241 -2.0824425 7.8017526 12.352214 6.8555355 18.841953 -3.944367 1.3470912 -1.546932 4.976452 1.1133779 10.351032 7.9611545 2.5350153 -9.602984 -1.2670757 7.714576 10.207572 4.9604974 -12.683263 -0.9664889 0.9974365 -0.22930966 4.12306 -3.8202584 -2.690146 2.7601433 -14.420308 -2.3718162 1.69748 -11.094441 -0.91329473 13.393547 -8.016337 -5.1612196 7.021423 -6.571677 9.467022 -25.335033 -1.2032262 -10.093072 1.8118623 -6.788076 12.123146 -0.003980905 3.513271 -6.9718423 -5.2430787 0.06554642 0.34360206 19.455381 1.1688445 -10.619103 -0.69066596 -3.2758977 -5.475712 3.6945014 -4.293417 8.923544 5.833602 2.9957018 -6.701375 -5.896388 8.640336 9.127057 -0.08685132 -4.0713043 5.8547726 4.0422654 0.08129858 8.068301 -16.35614 -11.974494 -3.8202853 -1.6760632 -10.675743 1.293266 -5.0897694 8.731945 -2.0216205 4.6701117 -7.852069 12.555621 -5.75998 -7.502473 -4.348302 2.055396 3.4368849 8.180806 21.33304 -5.755905 -8.947201 11.10972 -3.635002 -6.775238 -2.8608596 -3.2343872 -4.551625 15.289771 1.1888514 -1.572838 -1.7918661 13.885485 8.864766 11.5235615 1.714308 14.472994 -0.6173543 6.350575 -15.72982 7.607989 -2.2047384 9.3248415 8.902109	1-(alpha-D-glucosyl)-3-keto-(1,27R)-octacosanediol is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-glucosyl residue. It has a role as a marine metabolite. It is an alpha-D-glucoside, a ketone and a monosaccharide derivative.
101062652	1.5024645 4.988898 -5.768342 -2.14662 -6.2391343 -2.298332 -4.4674454 -0.44410646 1.0766964 3.835343 7.26042 -8.800404 -0.46792528 13.643295 2.2445753 -2.1229997 8.329083 -0.56112236 -9.530249 3.2428646 -3.8302646 -8.314799 -4.6065125 0.18903442 -4.441279 -0.78629404 -1.9354956 12.230419 -1.5599408 -6.146313 0.24075997 -0.6044667 -1.1338646 6.0505323 7.2849393 4.20729 -1.1551462 1.2877107 -3.1114225 0.30860424 -1.6219169 1.6585962 7.3605857 -6.6459527 -2.8644102 -3.4570525 3.636097 -2.3472123 -0.6427741 3.419974 6.292772 -2.4516587 2.5860615 3.343627 -0.85490644 5.6564493 0.105810665 0.3662175 -1.3036346 -0.9832833 2.3849216 -3.1203039 -4.204363 5.5684514 -3.4694254 -0.36314422 4.326529 7.7664986 -1.1044667 -0.07582786 -2.142817 2.0048282 -5.325014 -2.8632946 3.121859 -4.7038445 -1.4809443 9.970574 6.6594696 8.150576 -1.633646 -1.9496868 -0.6988285 6.9199653 1.498626 -3.5522935 1.1574875 -4.732688 12.021016 -6.276047 0.4300208 -2.7647505 -2.7005062 0.6726272 -2.3269286 7.4139833 0.50554025 3.8239694 -4.968723 -0.8815237 -1.9996732 -10.972867 -6.9278727 -0.14296925 5.359774 1.8650031 -3.6274564 -6.9150248 -3.7476118 5.402973 -7.4130254 -0.20374754 -1.512566 -2.7885776 5.157558 -1.7216587 0.33916607 -2.7890332 3.4661577 7.5440807 2.1767535 0.9784774 -3.611171 -1.8435698 6.8095775 -8.469242 9.1862 2.8986163 -1.2788892 6.386772 5.6371374 -0.22040536 -7.258895 -1.3764869 8.279426 3.7065673 2.4864929 4.4336615 6.1024547 9.068271 -5.6774607 -0.88397855 -3.886042 4.264463 0.9893188 -3.91654 -6.769646 1.8193661 -2.6050856 -2.6057727 -1.89851 -4.383527 -11.349494 2.8248081 1.8930595 -4.061489 3.7462604 1.7642937 1.2501638 -5.4519534 -0.023712695 4.146311 -4.900239 -3.9107962 -4.940235 -1.5160941 5.9979267 1.9994638 -3.6145377 -4.751924 -1.1025494 3.8117151 1.0137862 0.18215993 -2.885863 -4.357503 -2.042675 4.0961146 -2.4588165 2.2143743 0.20130886 2.7977068 -6.68196 -2.0580962 2.31866 -1.0961977 -7.361032 7.2012906 0.66339135 1.8123698 5.373013 4.6448345 4.3123264 -5.270205 0.95240784 -2.0567508 6.364526 -1.6101375 0.017808422 0.85879475 1.4994735 -3.5037127 3.0755703 6.512492 1.0180901 5.7258945 4.0396314 -3.6318989 3.8112173 2.7633734 0.45023474 3.6575148 -0.88075066 -1.6269355 3.6048732 0.22473165 0.1996646 -0.66712487 -1.7327479 2.424349 3.882778 -7.125063 -3.2113209 -0.36457914 -2.8044722 -5.296494 3.6117196 -0.87386835 0.7224098 -0.67560506 1.4137734 3.782721 3.8673315 -5.9496055 2.8212895 1.2438368 2.3009725 -1.5265263 1.3078957 -7.4480395 -5.660746 -2.1203744 -5.49844 1.9044529 -4.8565054 -2.9462998 2.8745604 3.7811804 -2.7306519 -4.0892434 3.4854975 2.2618186 -1.0378816 -0.75937045 -2.4192448 3.1524696 5.516533 -0.8316573 3.8765078 -1.0755196 -4.8907957 -1.5469035 -6.643153 3.718212 -5.6183414 -1.5273514 2.9259593 0.6584208 2.378417 -0.13786691 2.6826863 -2.7359433 -2.404162 10.780735 5.700325 -1.8116877 2.1619387 3.899996 -0.9850371 -7.4320765 -12.238684 -3.8647513 -1.9578515 4.2318497 3.21479 -3.9801102 -7.0156994 2.1030676 8.149187 2.5652502 2.1395917 1.1540554 10.205266 0.4922754 -3.0172215 -9.265465 3.153696 -1.543265 -1.2818574 6.167361	Triptoquinone H is an abietane diterpenoid with formula C20H26O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.
191796	-4.4839787 3.2629275 -2.0346327 -3.333066 1.8242329 -9.546627 -6.446932 0.82847583 -2.4614627 1.050916 9.544909 -9.8827095 1.9868143 14.8133335 9.101037 0.5375421 5.2647786 1.2229518 -13.394996 7.272794 -2.9383764 -5.4263744 2.9091556 -7.682623 2.2651205 -1.4276211 -1.7706516 10.611119 -3.1365902 -1.9066601 0.5710638 -0.8672228 5.117553 4.919918 0.05332858 5.4499464 0.18571097 1.7616761 1.518022 -2.99004 -1.1354129 3.618959 -0.42261863 -8.519828 3.1023023 -5.435755 10.703126 -6.489768 3.158355 7.917545 7.440538 -0.82950306 3.87397 4.5517287 -2.8872824 2.9378567 -7.849616 -5.1737576 -5.19496 -2.2724931 -5.0856643 -2.6817703 -3.3694515 2.8547733 0.010308713 -2.444739 0.46437284 0.9942788 -2.9692116 7.242803 4.185825 -0.64274585 0.18370338 2.177671 -2.9425602 -4.8546367 -8.792601 12.729027 9.906526 9.614451 1.399787 -5.624173 -0.5381879 -1.3554169 0.5992155 -1.8808146 -1.5525864 -5.4849854 12.9618435 -3.7468977 -2.7370634 -9.004032 0.121910706 -0.11282401 4.2621865 2.781125 1.7544185 0.6702025 -6.084884 0.2772924 -0.22262278 -9.380221 -8.823539 -3.7683728 6.2365685 2.9385207 -1.7299331 -7.2849193 2.9382522 -0.6392334 -5.5807037 -4.0377083 -4.5925393 -1.6451526 9.355866 -5.0144596 3.2140477 -1.7250912 1.7678616 6.8350563 4.5091577 0.52328867 -5.7349367 -1.3587115 10.830165 -8.021866 5.401299 6.5656395 -5.8242025 1.6389662 3.4722753 2.042231 -10.272456 -0.5408633 10.75338 7.1836476 -3.1723998 -4.444091 4.1569147 7.70842 -4.718302 -1.5369744 -3.231194 4.554549 12.183874 -9.310762 -2.5464563 -0.44890016 -7.7867684 3.0194252 11.851414 -5.2102346 -17.830547 4.6542454 -4.7530775 4.5661564 6.721827 0.84580004 -0.28244054 -10.071112 -3.8821733 0.13887465 -2.114557 -3.1043904 11.335491 -4.288636 13.53855 6.6371765 -2.9381647 -5.5910134 0.76741743 1.733542 7.533889 -2.4868453 3.5554492 -2.9270165 5.0688095 1.0192108 -6.1985974 2.978888 7.0516148 -1.9197227 -9.780265 -4.6886606 5.3239975 -3.0868368 -8.594409 4.032312 -1.2832218 2.743988 5.218599 -2.4324822 1.5949681 -0.88150823 -8.757039 -1.1972854 4.842805 -3.8794093 -1.0073005 -2.0982451 3.7946413 -10.453687 3.5248318 2.7315128 0.3234177 -0.31339046 -2.1920328 -1.4412503 7.4673014 2.998618 -2.795322 8.945321 0.20720182 -0.56918895 5.1616225 1.1349009 -1.8611518 6.237165 0.23690325 -4.920986 4.0966687 -10.827438 -6.7308984 -1.6509986 -8.570655 -1.3527291 9.350959 -3.1940682 1.7305881 -5.882995 4.928415 11.987582 2.0655367 -3.687643 -4.5508933 0.48309642 -4.0971055 0.4578356 0.36315507 -3.4223964 -0.28161958 -6.150606 -4.8013406 -0.47888637 1.7444863 -3.3045888 4.106044 -1.5513186 -2.6838346 2.7022808 -0.6857211 7.3649945 5.581942 0.40895355 -3.8782253 -1.7099693 2.363629 -7.019456 1.0590587 -6.7932153 -1.682655 -6.4545417 -7.902114 5.459456 -8.413188 -0.5656235 -1.528481 1.7026339 0.33832344 6.3342066 4.167607 -3.2109225 0.17476594 12.472416 12.038558 -3.7906086 6.314107 6.708223 3.9309323 -0.9739577 -11.300964 -9.504865 -7.87127 9.118046 7.2438207 -6.2967124 6.361809 -0.42608678 8.008929 0.87647927 0.5015044 1.9132062 8.918191 -3.0106554 2.7887433 -5.127255 2.4716668 -2.428041 2.8111424 6.500864	3-hydroxyterphenyllin is a para-terphenyl that is the 3-hydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene. It derives from a terphenyllin.
86289347	-10.238575 20.67993 -19.27941 2.910252 0.5356866 -17.030287 -12.779797 6.16593 -9.0387535 9.606583 0.029853314 -30.072824 -2.885425 2.0438688 -10.825291 -3.3297243 1.6570017 9.104358 -35.61576 6.0269394 -17.19069 -18.031897 -9.655574 -25.5795 -11.005578 14.918552 0.19342437 19.656416 -13.38434 -18.47285 -2.573736 -13.447098 6.9736514 21.456562 16.814924 11.101614 -17.274681 7.6771955 -7.9144316 9.376594 -1.31138 -2.951191 -8.831778 -4.3165703 -25.917955 -11.1665745 -0.52828443 14.440678 1.006127 17.24951 9.948969 0.45662862 11.3127 14.995894 2.667131 -6.1144357 1.9859518 -2.7247958 -5.0857973 -8.85127 -2.9670062 -5.3115935 10.073019 21.264275 -4.698097 0.6040509 18.775957 17.934195 1.9329772 -1.3028095 3.1044025 15.881981 -21.082172 -7.116787 1.8514642 -12.343591 -18.651014 26.097147 18.586704 22.92282 -5.159135 -19.119043 3.314008 27.639395 3.2389655 -5.366649 13.294546 3.9377851 35.106693 -16.123055 -1.7229879 -3.0442584 2.0021682 5.2222366 -15.511051 13.063783 1.3923825 -2.8178518 -4.44799 3.8862011 3.4647791 -4.323211 -28.94209 -8.623823 22.114952 1.2596016 4.9133964 -3.3466039 0.58035004 30.70181 -16.06135 -11.550088 -26.098614 -5.7225695 22.366661 -9.31485 6.9751983 4.5452538 14.032974 24.308907 13.88817 -2.0124764 -32.090813 -9.649062 20.5375 -31.557281 38.496357 21.5351 1.3414123 24.636032 30.504797 -18.792425 -18.628046 20.638588 35.84627 -0.7822444 11.384648 1.2261688 30.703066 16.664782 -7.5545273 -10.058547 0.4065856 25.302011 35.22486 -18.602736 -11.135044 26.886496 -24.030193 -1.8617489 10.719802 -0.34599406 -41.136944 3.9141533 -2.384951 -2.0091121 38.510674 15.139436 23.555412 -20.997541 -21.104467 7.1999655 -31.965101 -12.860938 17.008402 -11.764934 37.03929 21.507872 -15.144041 -10.553075 -7.268086 19.202608 17.962017 -10.016192 -3.4460492 -14.526563 24.601316 27.259369 -19.232613 -10.976732 1.8291876 -2.7393486 -20.056461 -14.639261 23.149363 -5.4195457 -4.871978 10.229219 23.854753 5.3180614 25.642965 25.83561 4.945647 -3.8953893 -14.380884 13.264264 10.733202 10.288621 4.5555005 -1.3854499 -11.27932 -23.038143 14.267108 23.460258 4.8041825 -2.0334678 4.154802 -11.03617 4.8682666 5.185624 9.048834 10.696783 15.907395 -10.970748 17.914713 7.723679 -6.5495534 -5.6527405 -0.93768924 -6.570707 9.899271 -20.798489 -13.103399 5.912163 -42.88323 -10.425508 -2.655551 -10.468921 -13.125759 0.8142915 -2.116444 12.516403 -0.43022043 -5.0668817 1.278867 -0.6285937 20.01391 0.09856856 1.2831714 -4.914302 4.011078 -16.115253 -5.8570485 2.8449204 5.460031 -12.836458 6.978295 -3.6517684 -4.418276 10.149153 32.549057 10.351462 -11.7038 14.518021 -10.368195 8.411008 22.708292 -27.395857 -7.5558248 -10.919366 -1.1825612 -22.768642 -21.193645 -1.6255343 -7.013863 -0.38472703 5.3249316 2.5473797 19.108822 2.977055 -4.9830213 -9.192293 -1.9092317 13.771161 17.500364 -0.42225882 3.449219 0.4051738 -0.34728393 -15.769651 -30.695114 -15.416649 -10.44734 7.9799824 28.720982 -13.70174 -4.7352095 4.386077 26.439718 1.4683617 9.313301 -12.324617 29.935108 -8.083188 6.6271534 -22.661873 16.15455 -3.42258 1.7096137 16.090204	Syringomycin E is a member of the class of syringomycins that has 3-hydroxydodecanoyl as the fatty acyl tail group. It is isolated from Pseudomonas syringae pv. syringae and exhibits phytotoxic and antifungal properties. It has a role as a phytotoxin and an antifungal agent. It is a syringomycin and a lipopeptide antibiotic.
146672236	0.1940073 2.2763832 -0.92617995 -4.3210654 0.29076794 -4.470681 -3.2617526 2.3085585 -1.3392754 0.17430334 5.7478004 -6.31258 0.9867263 3.0993145 2.1706939 -0.7237646 3.53199 0.9934613 -8.685851 1.6470993 -3.3142984 -5.877449 1.627254 -5.914298 0.9713354 0.827561 0.64118266 6.2816443 -2.0874226 -2.9861119 -0.92591166 -3.6559355 3.2004244 4.5908976 1.5681669 4.542363 -0.53951854 3.87431 0.7360748 1.8890347 -2.5624683 -3.3833227 -0.49546182 -5.636092 -1.3753058 0.45829448 3.464831 -1.918757 0.86130506 5.1354218 4.128845 1.2177434 3.7574384 4.762464 0.3341381 0.9171256 -4.1862497 -2.9171278 -1.958958 -1.5515285 -1.3764373 -3.8956766 -0.1701992 3.148971 0.58460385 -0.15006392 2.0810509 1.913936 -0.7813207 3.618664 3.0807114 -0.4899801 -2.215769 -0.06337568 -2.4808614 -2.9535804 -2.6275613 5.111479 6.297391 4.651035 -0.52048916 -3.6653287 -1.3369288 1.6478041 1.4381676 -1.6026652 -0.62205553 0.6041506 7.6086516 -2.251846 0.07663055 -0.103750706 0.8286687 0.36716112 0.3648361 2.9064937 1.322685 0.91410565 -2.1131375 1.6416048 3.5356805 -3.406408 -6.2522345 -1.6967849 -0.54182965 1.0411688 -0.30905673 -0.53050625 1.380581 0.71648043 -2.7789838 -0.41919786 -3.0469918 -0.7111587 3.21 -1.8366479 0.8685405 0.5521715 1.990801 5.582238 5.104191 -1.1113997 -4.087026 -1.7894131 3.768754 -5.1861095 4.3731427 4.2671084 -1.4600682 2.067954 4.2764497 -1.7733796 -7.2094526 2.424671 7.358797 3.5175645 0.12083699 -1.7064887 7.22457 4.0661 -2.6593425 -1.3377788 -2.6572847 2.9008195 6.5077443 -8.324198 -2.8393517 3.455313 -4.5360518 0.32827413 3.7619066 -0.5567168 -9.638232 1.5243994 -2.268304 1.2551721 6.53071 2.6597447 1.0337553 -3.3161068 -4.4443827 0.80294424 -2.0260167 -3.5880284 5.707034 -3.5095406 7.7793255 4.6313386 -3.8053555 -0.8784571 -0.028363701 3.8571749 4.05075 -1.3836331 -0.08175762 -0.6857765 5.2133226 1.3308139 -3.7715926 -1.5716199 2.9734595 -1.3527882 -6.1146293 -1.8538681 3.304167 -0.6246018 -4.67107 3.2509992 0.37258723 3.2658002 3.078258 4.468184 0.028063815 0.66065216 -5.159364 -0.70944715 2.9704416 -1.47513 -0.19513838 -0.97093195 -0.7126434 -5.5198054 2.406163 2.6221526 -1.3441954 -2.1044137 0.11487876 -0.7759399 2.8340468 1.5564157 -3.3327281 3.7953753 1.9970542 -2.25207 3.0191998 -1.3170875 -2.5562234 0.51439744 1.6752535 -1.3207054 1.1111354 -1.0607518 -4.243997 1.9452826 -7.1032352 0.15100187 2.6570864 -3.5189648 0.025870256 -2.4519675 3.7459364 4.1055126 -0.091915384 -1.8849345 -0.92369515 0.44250095 1.7723871 -0.19045013 -0.7966667 0.049067363 0.14047273 -3.6347466 -1.7124552 0.54074746 1.907554 -0.9468976 2.8901017 0.8418179 -1.9447671 2.0362704 2.029957 3.0060048 0.83502233 0.19543882 -2.254028 -2.46657 3.263949 -3.6955512 0.74227214 -4.3761272 1.597907 -4.927882 -1.6325209 0.58085954 -1.7487288 0.98183566 0.33086124 0.074328735 2.7323723 1.0789796 2.1509168 -2.9011238 2.2235858 7.669721 3.9643676 0.17292961 1.6289377 2.3364427 1.6154052 -1.2870181 -6.5412154 -2.411733 -2.9133441 1.8774815 4.5081 -1.2797444 2.4993715 -0.70524013 3.8033042 0.7534554 3.536802 2.268401 3.271466 -2.121406 2.8150597 -3.9698253 3.728445 0.5328141 2.2955427 2.7998629	(3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-) is a phenolate anion resulting from the removal of a proton from the phenolic hydroxy group of (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. It is the major species at pH 7.3. It is a conjugate base of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one.
3086674	1.9289467 5.490007 -2.486915 -1.6688738 -2.1006036 -4.0050693 -4.9030433 0.91492045 -2.4007754 3.6539836 3.6601915 -4.721884 0.6566925 5.5913954 -0.11247508 -0.21558544 5.5756717 -0.181038 -6.79262 6.6078615 -5.428064 -0.72968453 -3.1437502 -6.9632773 -3.8893473 0.44433153 -0.12827492 8.780701 -1.2397649 -3.690417 -1.2951552 0.47518048 2.0253093 6.0221186 3.591133 -0.35718474 1.2598182 3.681775 -0.5231303 0.36822167 -4.624773 2.3171566 5.420144 -0.9662926 -3.0633233 -3.5859659 4.668797 -3.4930303 -1.167042 2.2778435 6.1773257 -1.2321312 3.0266292 0.829774 0.68091375 0.4268826 -1.575072 -3.804469 -3.5830388 -1.3261409 0.19846193 -1.702159 -2.530821 7.0214396 -1.5351267 1.0066403 -0.30202684 1.086743 2.7105913 0.43414354 -2.2017593 5.6052694 -1.823533 1.2192183 -0.7981436 -3.3672266 -4.957874 7.83414 4.629914 4.986341 -2.099779 -3.6027763 0.6016476 4.123583 0.899084 -5.596226 2.0996773 -2.0225935 10.86028 -4.7612033 -0.9740829 -3.780769 0.37791532 2.13434 -2.3363516 2.3604755 0.97519416 -3.1160219 -2.357215 0.04429744 1.4916701 -4.363008 -6.141319 -1.4096688 4.324136 2.7053404 -1.1434233 -5.2466116 -3.3982968 7.653119 -2.904744 -0.22098455 -0.33503005 -0.9065179 4.8635592 -4.954905 1.2047919 1.5986043 3.3921618 3.462426 0.60028505 -0.052632604 -5.6344485 -0.9265169 4.9084773 -8.751947 8.092755 5.2582016 -0.49694145 3.8832836 7.0550847 -1.1006843 -8.889574 5.078534 7.2097874 1.9115897 2.1992617 0.19839853 3.6334777 4.2686496 -2.3927665 2.1755772 0.61631334 3.719964 7.9812574 -4.738488 -5.139416 7.22382 -4.701816 3.32135 4.517665 -2.1387184 -5.2480016 1.9086397 -1.7663567 0.29554954 5.359656 4.3261495 3.0140164 -5.22098 -6.974325 -1.5673219 -5.5930824 -1.3583586 -2.015061 -6.3438883 11.714586 4.7554593 -6.072982 -0.12002371 -1.3402543 -0.72566783 5.1390867 1.5244657 2.0355947 -3.086374 3.0917203 3.3692827 -3.545923 0.8415696 4.692225 2.3254995 -4.187481 -0.81135195 3.4795651 0.14621273 -4.26045 0.21034276 0.8854309 2.743194 6.6373405 2.4833622 1.3425548 -3.5156384 -1.6844187 0.20613746 3.9214 0.71038187 1.3639888 3.6123562 2.3892694 -3.8928819 2.247387 3.7055817 3.9627154 2.080615 0.18653274 -0.8877203 2.4442704 5.26876 -0.7739796 2.3846655 0.71001256 -1.5975031 4.675317 3.5707388 -3.071133 0.6965602 -0.71369326 -0.2538963 5.073331 -6.9912596 -3.926893 -1.5580323 -7.6110454 -1.7549632 -0.20934781 -1.7656598 -0.38834175 1.704758 3.375816 5.9355745 1.8385851 -1.0686871 -1.3070817 2.6991267 0.34315404 3.2179832 -0.2891295 -0.8968472 -0.9970604 -6.8653245 -4.3901496 2.1779518 -3.4126515 -3.1135933 3.96424 1.3409896 -6.0186195 -1.5611411 3.394831 2.9608889 4.106322 0.05878637 -1.851779 3.7956824 3.826971 -6.9271564 -0.7830281 -3.246037 -3.3979492 -0.5205705 -4.4819736 0.5217271 -5.235849 -3.1193256 -1.5090079 -2.3672035 3.66012 1.5577849 -1.4108961 -2.056362 0.9887229 5.1273003 9.639096 -3.2190957 0.16063413 -1.2996643 -1.0329459 -3.649434 -7.813142 -5.799145 -4.670366 2.8175569 2.3127122 -4.693474 -1.9690561 -1.6795032 3.9705455 1.0251993 1.6988032 -1.0215105 9.241064 -2.1226602 3.1416135 -6.776096 3.177436 -0.46518672 0.8468372 5.763992	Ioflupane I(123) is an azabicycloalkane that is ecgonine methyl ester in which the N-methyl group is replaced by 3-fluoropropyl and the 3beta-hydroxy group is replaced by 4-((123)I)iodophenyl. Used for the imaging of dopamine transporters in the brain of adult patients with potential Parkinsonian Syndromes. It has a role as a radioactive imaging agent and a radiopharmaceutical. It is an azabicycloalkane, an organofluorine compound and a methyl ester. It derives from an ecgonine.
57431238	-3.1623096 9.993081 -6.6456695 -2.581268 5.5825777 -8.555964 -11.924953 5.9766703 -14.633074 9.208844 10.2640915 -10.007058 3.1691558 14.456694 10.448598 -6.1783576 5.0963974 1.4511417 -16.117205 7.4118567 -7.50535 -1.3484495 -1.0847028 -13.495225 0.7629043 4.9169264 -3.440732 10.859978 -0.34142 -16.683933 -1.333114 -1.3480062 -0.6148175 8.845151 4.786296 5.826624 0.7421062 11.800362 -0.849867 -1.6129689 -5.193587 -1.7776746 5.4264 -7.4640675 -6.1901565 1.1475111 11.316808 -8.878786 1.0760913 -0.42258036 9.666703 -5.008251 8.701194 3.9483013 -4.560033 -3.8831537 -3.5535467 -9.269317 -9.019297 -3.7666018 -5.457692 2.9650013 0.7384093 9.964925 -2.7282133 5.4748006 -5.1683364 -3.8930025 -6.1753464 0.083554 -1.462751 2.9201167 -6.061608 2.6358256 -4.086538 -1.8256177 -4.3576336 10.645335 14.565859 10.905778 5.093578 -3.0210257 0.8225148 4.1010885 -1.6599576 1.2066004 6.592725 -2.3042812 13.127692 -3.334277 -2.0734026 -6.4361053 -0.18550892 -1.4095228 -1.147687 4.2414274 -3.7064292 -0.057995297 -3.980291 3.0580602 -4.205575 -9.410121 -5.1023874 0.3063626 -0.32915568 6.2832046 4.378316 -7.640219 1.86712 5.656215 -8.141069 -4.1290894 -16.326801 -13.395048 8.63018 -3.4459028 3.3349257 8.191274 -2.945569 14.106741 7.811174 -2.1216354 -6.727284 3.0212603 16.027733 -21.367897 12.184814 11.193448 4.0210776 7.235055 15.062158 -6.3226867 -17.635405 5.992898 12.103337 5.934292 -2.3283122 -11.47228 1.9711623 4.3215165 -9.882446 5.095591 3.382139 3.3227377 15.316523 -8.247789 -1.5073333 4.4974217 -11.430954 3.6227756 16.467285 -15.054963 -20.98959 6.421578 -6.90917 -7.070439 1.856663 -1.1725922 7.473588 -14.281343 -0.55097675 0.79494536 -14.625821 -3.5006204 7.9875746 -2.1686492 18.480204 13.776364 -2.6409018 1.1194801 2.2108493 0.4967909 10.584833 4.546641 8.550194 -9.167238 10.517945 1.1655896 -19.829502 -1.1244234 14.207962 -0.043781277 -11.606691 -5.7531877 7.336813 -2.394238 -16.239561 10.473791 -7.0729065 -0.044661626 17.56073 -0.5569266 -1.8179584 -0.9166752 -3.1186378 -5.2765546 4.042443 0.079885535 -1.1286232 3.7261126 9.293404 -16.763212 2.090471 -2.340692 4.893519 -0.43368274 3.3819988 -5.781515 6.2573895 1.8873758 -2.6659465 15.795302 11.085837 2.2295258 11.863732 3.6999555 -4.103865 7.9075603 -1.7231455 -4.39388 3.662366 -14.610946 -8.985243 -6.204512 -14.445041 -1.9769878 8.814995 -5.9374623 3.3919525 -5.0272098 8.024976 14.586382 3.2509732 -3.1825738 -1.8999333 2.508462 -8.534346 -1.639556 0.44389635 -0.21986641 -0.35131696 -9.789657 -5.0558743 0.06280433 -6.079491 -0.25870693 8.288593 0.47021598 -10.344813 7.4655156 6.4136786 10.0984955 10.200322 1.0433904 -6.188711 -3.184512 8.690679 -7.0479493 -2.022924 -15.158582 4.053695 -3.0298016 -10.768261 2.655156 -7.1253986 1.8685718 -0.15976739 1.1738249 5.8580933 11.892897 0.06117518 -5.598854 6.390998 16.66369 16.596842 -7.683588 0.12043017 10.909029 1.2700152 -9.430065 -16.96152 -11.667226 -10.49311 11.182941 4.741986 0.054888472 13.327435 -2.9606497 6.3066325 2.9495003 3.3579304 4.5575695 10.784921 -3.793993 7.518601 -10.182213 6.164203 9.838505 6.3921227 3.2187035	PicoGreen is a cyanine dye that is 1-phenylquinoline which is substituted at position 2 by a bis[3-(dimethylamino)propyl]amino group and at position 4 by a (3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene group. The counter ion is not stated. A fluorochrome that selectively binds double-stranded DNA and has characteristics similar to that of SYBR-Green I. It has a role as a fluorescent dye. It is a tertiary amine, a member of quinolines, a member of benzothiazoles and a cyanine dye.
6475988	1.1074041 4.6706777 2.1554093 -11.341758 2.946974 -10.792019 -7.4473367 7.385017 -7.952354 5.0181036 11.750018 -15.62567 5.4897623 7.6947064 5.895073 -4.0743427 4.652883 6.6736207 -17.258774 2.8026717 -7.446209 -9.34056 2.6398084 -19.17674 -0.0017240345 6.3659525 1.027749 15.688162 -9.359212 -7.0632 -0.028348304 -6.433555 0.7937839 8.689319 7.042582 8.930084 -2.855045 13.5359 -1.6159486 4.9245496 -4.400037 -9.362292 0.225728 -9.629276 -8.29777 -0.6505721 4.445845 0.5099941 1.0883577 13.359751 10.925086 4.3754487 6.8177075 8.230675 1.7245694 -4.9215007 -5.1299467 -4.732399 -1.3022716 -3.9917114 -6.0476227 -13.109309 0.21061699 13.665278 6.974888 -0.23402792 0.0697294 -1.582288 2.7299252 1.2790432 4.158412 -0.9192667 -6.137396 5.930534 -5.205335 -2.7332258 -6.973999 14.987833 9.602317 7.8635774 -4.428834 -3.6411164 0.49660617 6.76816 2.6581109 -1.4793048 3.0170302 0.097993605 20.37436 -8.707674 2.3140814 1.4760828 4.9699426 -2.6195805 1.798949 -0.42039636 2.181398 1.4771523 -1.215601 6.361914 5.899323 -1.3639495 -11.895778 -3.2704132 -4.0343676 6.279288 1.1117783 -3.540804 4.908617 7.3574047 -7.953182 1.2294585 -11.06888 -2.1024504 5.9462323 -4.34371 0.5260387 2.6552596 7.8235607 15.572224 14.958744 2.551037 -7.944915 -3.0949268 11.338465 -20.642828 10.90032 17.348131 -2.0590444 7.488889 14.418594 -5.9357147 -11.937935 2.44782 15.707185 1.9847697 1.2795489 0.3914981 17.99403 6.591504 -10.602876 -0.108537614 -1.7295551 6.88276 17.059504 -21.95528 -5.621219 8.359995 -14.289263 3.6342776 8.722878 -2.9522626 -19.466528 4.9172306 -7.676037 5.7192054 10.086871 10.37332 13.317628 -7.9567676 -12.365793 2.5445435 -4.7775555 -10.761684 13.84015 -1.9646116 13.219902 11.472402 -6.045651 2.6370032 3.138099 11.30906 4.150992 0.87595904 -0.7574222 -2.4151268 16.445477 5.7113395 -15.307594 -9.633698 6.8779297 -0.061136484 -12.455882 -1.7242074 11.58552 2.5329006 -7.59863 3.198187 4.26032 11.498043 6.8338904 13.096526 -2.3711722 -0.83136415 -6.1023164 0.8998069 5.0442085 4.0353665 3.7908561 -0.5968198 -4.064521 -7.5322685 5.418785 3.9026353 -1.1806732 -8.099485 0.16105935 -2.2237942 5.4349604 3.379141 -5.5927434 5.462435 5.7688074 -10.09705 3.326238 -1.5104544 -6.9909945 0.29033405 8.713937 -7.0572944 -2.1500535 0.7978215 -11.001964 4.021906 -23.464134 2.3440077 -1.0680554 -2.6796224 -5.986317 0.60313785 5.389148 9.686763 -2.2130005 -8.1138115 -0.9297309 1.497688 9.684765 0.83284146 -2.4741411 -1.8162873 -0.4778199 -5.38828 -0.040880412 -1.7065316 4.539704 1.4366753 3.7210462 -2.3364356 -5.8739204 9.810752 8.027792 5.522196 0.2664222 3.1645675 -1.7349265 -4.807808 9.41081 -10.322789 -5.556026 -9.581436 2.8023756 -9.715524 -6.812278 -0.3538939 -1.4389404 1.0604903 2.0110707 -4.069997 8.564206 1.4531606 -2.4578087 -6.913422 0.7688229 12.444156 8.319412 7.274274 -0.36720663 1.828136 8.091445 -5.0540686 -11.481053 -5.6685038 -7.3317347 3.4016418 14.299828 1.2260821 5.8240175 -4.0569105 11.65725 5.864706 8.119327 4.117875 10.118344 -2.9329572 4.5474157 -11.175461 7.9946156 -3.452197 3.992446 7.8882966	Integracin C is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a undec-7-en-1-yl group at position 6. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.
7059386	-0.27189633 5.349052 2.0697768 -3.488799 -4.235031 -7.6716976 -2.1303034 1.5796285 -1.4336315 1.5104657 3.7148774 -4.7595806 -1.2008017 -0.41192904 -1.2229013 -0.7601116 -1.1291753 -1.0787843 -7.5087337 3.2087631 -5.0270348 -5.523703 -1.9068625 -4.458955 -2.6394877 2.0787776 2.6233587 3.0751553 -2.0522902 -5.158064 -0.50229037 -4.4029994 -0.99883515 3.0257947 3.527331 3.6200368 -1.4671968 3.3338013 -1.6997339 5.0035987 -3.3551106 -0.28370932 -0.9015703 -1.0447118 -2.6263716 1.6898609 0.025471726 2.3036983 -2.9040763 3.694543 5.0572996 1.114296 1.6358072 2.165742 3.5328841 0.6207652 2.2389724 1.7513223 -1.2218599 -1.2756927 0.21684802 -3.7074363 3.015968 3.2141795 -2.1831417 1.0657283 3.851563 0.7052994 -0.78538895 0.65384084 1.9356914 4.7298956 -3.714129 -0.34120733 -3.3970244 -1.3674998 -3.622357 0.23734492 0.6096819 2.7646637 -3.5856123 -4.208734 -0.35732746 1.466044 2.5735466 -3.8215055 1.8217013 3.6488733 4.0124803 1.1187077 -0.33071774 -2.3111627 -0.77541417 2.562828 0.657305 3.8222537 1.1420541 0.2876327 -3.2197154 -0.15633498 3.599697 -0.40307397 -3.5649102 -4.2539725 0.008152999 -3.3209956 -3.7733152 3.0961506 -0.16998239 1.1585767 -0.9534615 -3.4072223 -2.9554462 -0.15068185 3.2913053 -0.9798019 -1.3412026 2.2300916 2.2589078 2.5009303 1.8263305 0.67762077 -4.641575 -0.9674903 0.39879805 -1.9223909 4.250843 6.2753935 -1.7017435 0.798576 3.0288703 1.9779074 -4.4844403 2.7791197 4.9018393 -0.6873224 -0.8880793 -0.87538797 7.958624 -0.055725254 -2.0401473 -0.8988923 -0.3222987 3.9437401 6.5558124 -6.6073117 -0.3840246 2.7368402 0.0916743 0.9539603 0.6260767 0.5717146 -5.697552 0.24929957 2.2917178 1.5156498 4.9599166 2.8455474 4.01558 -1.1519675 -4.840831 0.75341654 -0.84247017 -3.0279677 1.1765815 -1.8461419 6.813591 0.286479 -2.1150763 2.2435997 -0.4621959 4.446485 2.1420557 -1.3664749 -1.9439373 0.56227255 6.618687 6.6316752 -1.8654852 -6.075286 -0.13020211 -1.4529209 -5.324852 2.1489644 1.2179482 -0.790551 -1.2075056 0.7308244 2.997682 2.2477565 3.3102884 4.8199925 1.4622556 -1.0295832 -0.49323845 2.112778 3.0747674 1.6267246 -0.50086933 -1.6754096 -1.8366182 1.0123854 2.611152 2.880704 2.3235533 -1.073946 0.18740891 0.71467054 2.8894506 1.7741648 3.5812325 -0.9694042 -0.2543578 1.2450776 0.76477337 1.8589647 -3.5346165 -0.41174197 3.819392 -1.1246424 -0.3148713 1.4341416 -0.78639627 3.2199464 -5.506441 -0.38304824 -1.2755785 2.7255971 -3.4711277 3.0225182 1.0951111 2.6001837 -2.240532 0.039134204 2.859487 -2.9478588 1.8679677 -0.7089313 -3.2992127 -1.8436612 0.8347907 -0.49001524 0.5659174 -1.4806236 5.168448 -0.5646231 -2.2794602 0.2440443 -1.736453 1.5435027 4.3068953 2.2343144 -0.7682204 3.2835069 -0.31629592 -1.1490551 2.1355956 -2.1670218 0.17669827 1.5070124 1.6854209 -3.6423001 0.19617286 -1.3948613 -0.33860594 1.5093203 1.9444648 0.63991374 4.0114927 -3.8242846 1.4206393 0.067780495 -1.6664706 1.4467063 5.3394313 3.817998 -0.3291684 -2.9917822 -0.7830046 0.37990868 -1.4146587 1.0551995 0.27563214 0.21150638 5.252617 -1.1459796 -1.309212 1.3239713 3.4410615 1.4539598 4.6873164 -0.9289119 4.9456296 -5.5034285 -1.1174068 -5.323251 -2.3134844 0.3977267 4.3032637 2.20464	2-dehydro-L-idonate is a 2-oxo monocarboxylic acid anion. It derives from a L-idonate and a L-gulonate. It is a conjugate base of a 2-dehydro-L-idonic acid.
21625899	8.534041 2.8663514 -0.016880885 -2.9797754 -7.7918634 -2.0840464 -4.4203796 -1.7691298 3.4557724 11.570088 11.682932 -7.1978426 -3.9532428 14.671548 3.9202435 -0.90157115 21.576075 -3.45293 -12.476411 4.361922 -5.3133345 -14.213349 -8.093561 0.9588895 -12.832808 2.6709101 0.091281295 21.55777 -1.0083163 -8.071776 3.6358924 5.2441034 -1.687167 9.061578 14.268911 -0.22381198 1.0834186 5.059761 -7.53285 -0.25602353 -7.950527 4.9180818 17.9598 -5.6537137 -2.5590227 -1.8907765 4.2047143 -2.3674827 -1.5275055 6.1889596 6.440411 -6.7312145 7.930423 -1.7437788 2.6266234 15.809175 -0.86401016 10.385233 -1.9450918 -1.6453326 12.071845 -11.935917 -1.7183696 17.71287 -4.7080145 -6.1689 5.0717425 5.215012 4.3074336 -5.40449 -10.113629 1.6244487 -10.35581 0.1605592 7.9871016 -5.1502233 0.60632396 12.370572 5.6064844 4.0188956 -3.8762002 -0.1146408 -0.51123786 10.8275585 3.5534232 -8.678189 6.716406 -6.4553404 14.234322 -4.4009314 6.8836975 -3.9701223 -5.0567126 2.9339745 -0.8780415 8.881899 -0.46556836 7.233041 -4.580559 -2.7707148 2.3612404 -13.318375 -6.7912965 3.332293 8.134122 8.44059 -11.129716 -8.834948 -5.0384617 12.290851 -12.183758 6.321098 5.8688016 -3.0793045 8.838574 -7.8070226 -1.4551488 -2.7862365 6.9696174 11.509649 2.5138724 5.7941008 -3.2761378 -3.179104 9.875771 -15.679284 11.774037 4.042675 -5.6639886 13.303016 0.7841059 1.2002085 -13.010083 3.448148 10.630069 4.8714123 6.310908 6.019522 12.107933 8.958308 -10.813541 -1.5283152 2.3207743 6.4260926 1.6851784 -9.861063 -9.941025 8.098359 -7.2716274 -1.1123149 -7.1849704 -4.339244 -8.943709 6.305837 6.9204288 -2.406144 3.8557408 6.3375096 10.520311 -5.968685 -5.1813383 3.2777674 -9.244403 -6.033469 -18.539127 1.7618653 13.726381 4.275217 -7.264337 -6.513418 2.5646303 8.768321 0.28368962 1.3584919 -4.651366 -5.3748965 -1.8282752 11.523618 -3.3337612 4.4147587 -4.8722277 5.1979885 -9.386844 1.0189867 6.4799356 0.55946434 -5.059166 1.752808 3.5863128 3.048499 8.727517 5.8086143 6.039027 -8.929243 9.27699 3.147402 8.38913 -3.9080386 3.0844839 5.933719 5.33435 3.9899318 6.382642 10.749657 3.5262911 6.6471562 6.467087 -0.92052263 3.0291731 7.2437997 1.9383162 -1.1985962 -9.952006 -9.656644 2.9995525 3.3978136 1.6690055 -2.6866655 1.2028898 4.8720636 8.854138 -8.995249 -5.9498506 -0.93096936 1.6721245 -12.233709 -4.5729265 2.8749063 2.316873 9.740038 -1.6541984 0.20867726 6.169871 -1.6968216 1.6493232 3.6465633 5.2658935 1.2847235 -3.24511 -14.047303 -6.5738 1.2441921 -7.0645394 2.3494835 -7.724437 -0.8131647 -1.9190516 8.377899 -5.8878846 -7.15648 2.0451026 4.1234727 -2.1038542 4.013836 -0.9600791 12.240544 6.111647 -4.7496486 2.1950123 2.046506 -10.699215 6.032216 -6.5517087 -0.58094895 -5.5565963 -7.583752 2.318141 -2.5851662 7.8956747 -2.328725 0.10971868 -4.2850122 -5.4804306 10.916594 11.383458 -2.2005076 -5.7156997 2.1439614 -4.5453277 -7.9154654 -15.205267 -4.3422403 -1.0678132 1.2572234 -1.3017226 -8.746182 -18.617743 -1.7946163 15.007911 7.648984 6.8375936 -3.0599337 20.49532 2.1475046 -7.193236 -18.297863 1.6067803 -1.3783675 3.295795 7.0214114	Cabraleadiol is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a member of oxolanes, a diol and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
11170991	-0.57864064 1.9967865 0.5618115 -2.1421723 -2.5912883 -4.252581 -0.3974448 1.0560982 -0.419935 1.4790168 1.5258529 -2.3156006 -0.20731 -1.5516036 -1.0150994 -0.9120338 0.50678635 -0.8058894 -4.7740774 1.7110962 -1.9972162 -3.3420653 -1.2341067 -2.711229 -1.4835174 0.004441723 2.0176008 2.1523046 -1.2432052 -2.2573416 0.20974384 -2.4251425 -0.39768052 1.8266546 1.9683199 2.2795458 -0.57225317 2.0119572 0.08235741 2.7010503 -0.51054776 0.7020458 -0.4988173 -0.94148535 -2.026021 0.54539615 -0.22333705 1.556572 -1.1521984 3.0974352 2.5311522 0.50878596 1.0629532 1.5905334 1.8948778 0.37764746 0.89004135 0.39626572 -0.19788778 -1.1738055 -0.21387994 -1.7378442 2.2490582 2.4460957 -2.4747794 1.3313862 2.56063 0.33011952 0.31503856 0.8489526 0.8480398 2.5794795 -2.7713299 0.20696351 -1.3424882 -0.9645206 -2.4731722 0.2857712 1.093354 1.7278957 -2.583952 -1.7595459 -0.6223127 1.4609716 2.1590707 -1.8964598 1.1173533 1.410958 3.0556076 0.35297143 -0.17120537 -0.4511908 -0.5683714 2.1284904 -0.10288144 1.5552887 1.2465044 -0.068874426 -1.4705209 -0.7837467 2.0499475 -0.015781604 -2.173623 -2.541092 -0.42000186 -0.93291974 -2.2939012 1.4559507 0.0377945 1.0706705 -1.0042621 -1.5111651 -2.1888278 -0.058600232 1.4628032 -1.1500603 -0.3729255 2.372807 1.1138527 2.1401448 0.8475708 0.9214142 -2.02079 -0.8277639 0.2283658 -2.047475 3.3841844 3.6516151 -0.50198126 1.1201848 2.5022676 1.2171177 -3.6373827 2.629609 3.5064142 0.085863784 -0.36729997 0.3014872 6.156228 1.4163917 -1.903738 -0.5866507 -0.46619466 2.756036 4.4450765 -5.354654 -0.9014813 2.16776 -1.342596 0.89169925 0.27310058 0.21592294 -3.6060696 0.6175988 1.3980248 0.30183235 3.5101085 2.0690322 3.3465397 -1.1196654 -3.9722488 0.47354913 -0.71124965 -2.139597 0.56375235 -1.0972749 4.4677215 1.3191223 -2.9007587 0.93544155 0.1898971 3.6103373 1.4177428 0.040202215 -1.0830467 -0.6019403 4.77423 4.8862596 -2.3092904 -3.7286525 0.2476727 -0.9662218 -3.6098936 1.7675645 1.385112 0.14420342 -1.3940142 0.8758834 1.1239089 1.0013822 2.60354 3.0666914 1.155324 -0.9157119 -0.0054986626 0.80396384 2.3975 1.3135772 0.2148821 -0.21967447 -1.2980292 -0.17701797 1.3522186 2.4565723 0.13711101 -0.7339905 0.32126942 0.89782965 1.5221491 1.9937264 1.6283677 -0.47551233 -0.017409801 -0.5004896 0.7294322 1.1664131 -2.410211 -0.42947707 2.2255 -0.54405653 -0.34169415 2.3102903 -1.3279546 2.2621634 -3.413436 0.513661 -0.9730104 2.3994975 -2.0097244 1.9813987 1.1934927 1.4618342 -1.9132595 -0.75819147 1.2450918 0.0035361946 0.9465728 -0.32867706 -2.7381282 -1.2137899 0.43083847 0.56891805 0.72172374 -0.7770194 2.039991 -0.74889565 -0.9499172 0.33468032 -1.6899781 0.8142526 2.3409855 1.0260979 -0.51961327 1.0891252 -0.20587571 -1.2004681 1.2025025 -1.6451819 0.40924415 0.60565585 -0.20899248 -2.6987324 -0.0012261271 -0.7664927 -0.024133861 0.8746084 1.2655411 0.6914838 2.252407 -2.327793 0.31994492 -0.13207474 -0.47126824 1.1257328 2.526741 1.5232576 -1.1530646 -0.8881216 0.051957697 0.41552955 -2.1799595 1.0827156 -0.07753046 -0.09628682 2.4539902 -1.2748585 -0.21937755 0.8794279 2.2475247 0.70024186 3.1562138 -0.9571762 2.809081 -2.4081838 -0.6129835 -3.7914693 -0.27170116 -0.66618156 2.5379052 1.2085893	(S)-4,5-dihydroxypentane-2,3-dione is pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4. It has a role as an Escherichia coli metabolite. It is an alpha-diketone and a secondary alpha-hydroxy ketone.
72193815	10.795067 22.15169 8.1997175 -12.786812 6.9416738 -25.961075 -7.395052 18.866169 0.36233875 16.807957 22.896585 -17.582672 1.575942 6.0233307 5.584797 -13.730644 5.800559 4.4100943 -36.500458 11.113381 -22.748276 -18.97962 -17.334806 -25.12461 -19.263742 12.724535 5.302133 24.615095 -12.506401 -18.737759 -0.668566 -5.5129743 1.0338234 18.835197 26.148132 12.593688 1.5481939 26.902071 -1.4201592 9.417483 -12.824677 -8.12391 -4.715766 -9.482185 -22.704123 2.8368843 6.472877 1.1100719 -5.193032 9.933745 27.190193 1.8299308 17.917036 13.892599 20.189337 -11.47293 2.5055048 -2.3020024 -7.9623017 -14.443961 4.8749843 -17.88122 7.9799747 21.643246 2.0202253 0.22192132 7.1551294 0.48921287 8.58937 -3.0019736 1.7771728 4.921679 -22.460218 10.4002285 -3.6526916 3.8716936 -19.607292 12.192338 8.547534 6.719379 -12.935746 -10.633795 -0.27202237 13.501781 3.4980268 -2.5328443 12.621969 9.090764 23.735014 -13.890906 -1.9080843 3.7613475 11.976918 0.9545376 -8.356439 -1.4048985 15.173017 -1.7552041 9.015989 8.845238 13.186936 11.422814 -13.850995 -1.438394 -8.815096 1.755452 2.416713 -1.8555737 11.520163 26.823746 -21.553295 -0.7640269 -18.96849 -5.182854 15.493331 0.18980235 -6.445671 3.9460185 18.87681 20.143448 28.882978 -1.385053 -24.734905 -0.4137137 15.95444 -35.89491 32.792595 24.10606 -3.049813 26.060747 20.407137 -6.9922347 -19.594881 20.220137 28.662315 -1.1411004 11.684755 0.63386375 34.30447 16.047321 -4.3235703 -4.8569083 5.1751323 19.205683 32.563835 -33.372784 -8.028312 33.417908 -27.953094 1.8774756 14.615639 0.73074687 -27.144838 3.503211 -8.265463 6.5807867 18.606836 26.461313 32.375763 -11.606137 -20.442453 6.102659 -22.419228 -15.56048 15.993362 -10.581647 27.906979 19.446943 -21.08705 4.1362767 9.139104 18.346432 9.097093 -5.42066 -0.25069115 -6.698301 31.608526 11.750473 -6.6913495 -13.190005 2.2029543 1.0078485 -9.879338 -2.9126642 16.281025 3.5262234 -4.9952927 -3.405563 6.7290826 5.6781206 14.613798 21.698147 0.61778283 -3.696183 -6.372001 7.1999536 5.0427704 0.08083254 1.7188207 0.44957918 -12.222853 -10.169425 13.1248 18.12132 3.7405477 -1.9987657 3.497054 -4.342118 14.073461 11.734976 -2.0511312 3.5740423 5.0553927 -4.2289205 0.64410555 7.6889353 -6.9396772 4.3087626 18.401981 -3.160119 -4.971948 -1.8050888 -13.255328 10.292574 -28.919214 -7.3442407 -8.138721 -1.5426229 -2.8207374 3.3550954 -0.8156662 14.441465 -7.9070973 -9.816818 2.3015094 1.29363 25.665936 -6.442686 -5.6064954 -5.7682753 5.619786 -2.5820482 0.9587958 -9.164218 13.513131 3.4443243 3.9765885 -7.110382 -6.462172 7.453908 18.264723 6.4928403 5.4021945 1.8611659 -0.817728 4.8442807 10.80216 -23.883495 -10.133688 -8.195426 0.7578329 -11.678884 -4.8320303 -6.4183474 10.062222 -3.0707955 8.084314 -0.3097838 15.553358 -8.241571 -4.2162266 2.7963479 14.496919 1.2677219 19.973438 14.021239 -2.4212248 -13.934856 6.7093906 -0.36229664 -2.2943993 -5.2732205 -12.214969 -0.73618394 18.884422 -3.4555333 0.8071449 -9.527403 12.326795 1.5337341 21.035023 2.8526652 17.198496 -6.132979 7.2251716 -18.722876 0.8900519 9.666393 7.46403 10.191072	(2E,11Z)-icosadienoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-icosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z)-icosadienoyl-CoA.
53326128	4.7178097 4.221867 -1.5207362 -3.253997 -4.570462 -4.113114 -6.0095024 -1.4081019 0.6503906 3.2222328 7.534398 -7.6646013 -0.18886308 11.66262 3.6518588 2.1689339 7.935462 -0.44663206 -7.4699306 4.809801 -4.3650455 -5.9753346 -5.639954 -2.0740314 -4.504088 1.1737148 -1.7490832 12.071556 -1.357919 -3.597341 3.543344 -0.5922775 0.2801996 5.432635 7.650821 0.22446463 -0.41101864 3.2604818 -2.7204561 -1.3159734 -5.7965336 1.6428226 7.55873 -4.7113476 1.0734192 -2.9200428 5.0779667 -2.6337204 -1.656004 5.3485956 5.559731 -3.9033267 1.9789889 1.2730632 -0.20756474 5.633309 -2.1981406 4.6268544 -1.7632124 -0.6831073 1.9227049 -6.162788 -2.8677793 9.509498 -1.4783329 -2.6804633 1.77071 3.563854 -0.26768902 -1.5710055 -2.1718788 1.7254012 -2.8343542 -2.0199409 2.1715887 -3.8271496 -2.972798 11.123699 6.5138416 6.888937 -1.305913 -1.8906422 -1.3746841 5.597038 2.078251 -5.5161242 1.8201984 -4.9119296 12.925742 -4.1547832 1.3386075 -4.171884 -4.972066 1.1272004 -0.37477797 6.1833577 -1.0752063 2.8850543 -6.084454 -0.5200027 1.236543 -9.491584 -6.702938 0.55997765 5.0711465 2.7615955 -4.096364 -6.9085393 -2.4601676 4.486971 -4.4734616 0.14376083 1.7241699 -0.48432326 9.035758 -4.93022 0.09144061 -0.48981342 4.3907022 7.6364627 1.9201888 2.5016556 -4.496464 -0.795872 8.24195 -9.661772 7.8797894 4.9143796 -2.6581016 4.6355286 1.429637 0.97145134 -11.169294 1.1891233 9.10297 4.6445494 1.1554773 0.84459805 6.8050294 6.6021976 -5.224839 0.014186919 0.347975 2.4057617 2.1605232 -6.4482145 -6.018518 3.5844626 -3.7508516 1.3195169 -1.2893169 -1.6576902 -8.602249 2.9850113 2.1830764 -0.55342233 4.135666 2.990482 3.0165837 -4.6196647 -2.4807663 0.21604265 -4.69379 -4.3909626 -4.5397043 -1.3616863 8.880111 3.0436182 -2.3477802 -4.0697856 -1.3512237 4.2558856 2.0460153 -1.0685861 -2.7525175 -1.7470291 -1.2315606 4.401764 -4.8940887 1.9935356 -0.82009745 1.3392472 -7.3655577 -0.51555425 4.7472367 -0.9950553 -2.5578685 2.6083796 -1.2339584 2.7163427 6.1924005 2.4786012 2.6854923 -3.4402788 -0.47666383 -0.45340624 4.6337714 -2.1407707 1.1093524 1.2541038 4.952553 -0.51497823 4.137601 5.4155912 2.6033416 3.0011008 2.911334 -1.4387385 2.0287993 4.426686 0.1494773 0.09712863 -4.09782 -2.6316097 1.9524016 1.5302963 0.8584442 -0.2385323 -0.23986387 1.1079572 5.613727 -7.4809165 -4.014929 -1.7793108 -1.9209623 -5.7090464 0.45184016 -1.3145745 1.4646363 1.1437681 2.0261495 3.6789083 4.3440747 -1.9863486 1.5097734 2.0059774 0.3116036 2.0984385 -1.0493929 -5.4922466 -3.6864512 -4.0028787 -5.285801 2.5493693 -2.9276059 -0.9736688 1.2747324 3.3612816 -3.4557817 -2.8590674 2.4025493 4.2850146 2.1899529 1.0406207 -1.5965841 3.9044442 2.834663 -4.607542 1.6547157 -1.8494478 -5.5412183 0.51119447 -4.5747986 2.319522 -6.5944333 -2.3985677 1.4024996 -0.7666995 4.407281 1.9833515 2.2734392 -3.5914388 -3.0835223 10.113209 9.386431 -2.9850016 1.8483831 3.1566846 -3.246161 -3.7838418 -9.937569 -5.835773 -4.358953 4.2956643 3.2518187 -6.2438803 -5.809531 -1.4613643 7.262016 2.2093682 2.4969084 0.23495868 10.607463 -0.41680646 -1.8204482 -9.914514 0.101306796 -3.9846425 0.9882206 5.3674955	(4S,5S,10R,20R)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-hemiacetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.
6857451	0.38335928 5.6779575 1.9482685 -3.5969305 -4.93871 -8.9872265 -2.76082 1.6028699 -1.3681804 0.951198 5.010254 -5.3555827 -1.2294312 0.76609385 -1.7045517 -0.7856525 -2.8855734 -0.9806974 -7.547921 2.9601836 -7.2130013 -6.695631 -2.5674016 -4.9136515 -3.1866333 3.0876584 2.6185622 2.8338287 -1.5527517 -5.8748946 -0.8102693 -5.583523 -0.9560977 3.080375 3.8393073 3.313676 -1.1779257 3.0066116 -2.399498 6.7883177 -4.3812943 -1.1755385 -0.96292543 -0.70468265 -2.2083194 2.3333364 0.14167926 1.746578 -3.6034799 3.1888738 6.2797503 1.4468468 1.2561561 2.4562926 4.221579 0.92248386 2.651685 2.035449 -1.721349 -0.28065354 0.0020336956 -3.5901155 2.6031783 2.7541006 -1.4553171 0.992223 3.9675527 0.28586835 -1.179323 -0.10011229 2.7387779 5.111903 -3.9784853 -0.8886076 -4.6682405 -1.1727335 -3.748967 -1.0156852 -0.13293308 3.6867423 -3.385825 -5.0703344 -0.67216104 0.8457495 1.733535 -4.8506618 1.210375 4.992235 2.6878874 1.9743876 -1.0312896 -2.668794 -1.4970175 1.927842 -0.43239963 4.2617574 1.0811299 0.026451722 -3.8624063 0.44444573 4.008103 -0.69399565 -3.8369029 -4.5866446 -0.2574603 -3.7913308 -3.5629163 2.692684 -0.6348083 0.38789153 -1.1540455 -4.511935 -2.4556017 0.44637847 3.6969748 -0.9873425 -0.5659128 1.2690879 3.29533 2.180629 2.8904767 0.10263724 -4.8881755 -1.3288345 0.8065398 -2.249561 4.3660336 7.585135 -1.6956882 -0.17448322 3.6509476 2.136073 -4.722082 1.8350319 4.9499793 -0.62632525 -0.5137592 -1.9348639 7.4123893 -1.1499368 -1.6137935 -0.91124654 -0.25352246 4.7526836 6.3482237 -5.955777 0.40058118 1.6711009 1.2641306 0.22112158 0.028119504 0.7829217 -6.331689 -0.4496979 2.8986518 1.4279897 4.977081 2.0540247 2.699615 -0.61039215 -4.528821 1.586622 -0.19364989 -4.161259 1.3867846 -2.806227 6.262369 -0.2772518 -2.0171535 2.2151408 -0.99560463 4.603898 1.4357078 -1.280987 -1.7123932 0.28144544 6.568112 5.969553 -1.5423541 -7.3167567 1.1656635 -0.6618465 -5.8176875 2.0902026 0.66279215 -1.2677066 -1.9956462 0.41715235 3.3947814 3.062999 3.7064674 5.6577864 1.9525551 -1.2570107 -1.1904904 2.0525455 2.5083146 1.5842975 -1.082483 -2.7983394 -2.455358 2.021778 2.5463784 2.4033039 2.4937935 -0.70186657 0.8401933 1.023206 3.8015506 1.377991 3.36586 -2.0448883 -0.91364074 2.5037825 1.0881945 2.0893729 -4.1252875 -0.75731903 2.6788118 -0.583726 -0.6411779 0.9203225 -0.8366271 2.3904452 -5.9451284 -1.2057323 -0.9795972 1.7539103 -4.2776866 3.420711 0.316501 3.807204 -2.108622 0.080728576 3.699604 -4.1311755 1.8462327 -1.4925036 -1.9177222 -1.6629583 1.3024042 0.02859246 0.2978583 -1.2769756 5.6395965 -0.68803686 -1.985045 1.0044345 -1.8478457 1.6089659 4.5327277 2.8744152 -1.1411679 5.0503893 -1.3563932 -0.28621626 2.7355797 -2.3812127 0.82840097 2.116704 2.9331915 -2.9756005 0.17108476 -1.1068579 -0.84850407 2.3042269 2.1680076 0.51860577 5.1050534 -4.0957217 1.7650993 -0.40000975 -0.8939558 3.1441047 6.628722 3.7353306 1.4316354 -2.9157822 -1.8069332 -0.39749902 -0.98300123 -0.33597404 -1.2472262 1.147737 6.8655996 -0.74724364 -1.5394707 0.76352024 3.4017715 1.7233095 6.0837083 0.19197802 5.4346952 -6.9297495 -2.149491 -5.244067 -3.6164284 0.84259194 5.4298983 1.5597053	L-idarate(2-) is an idarate(2-) that is the conjugate base of L-idarate(1-). It is a conjugate base of a L-idarate(1-). It is an enantiomer of a D-idarate(2-).
102571769	5.357141 7.621402 2.0982456 -6.5871005 -1.9809868 -7.7408996 -5.258019 2.5989451 -9.155217 7.325685 12.172038 -7.296579 4.523149 2.6942105 1.578452 -5.160276 4.347988 5.14866 -11.748123 3.5684752 -3.7474234 -3.5247505 -1.4158386 -10.069372 -5.3055897 6.246721 4.239434 12.93807 -5.753229 -6.695532 -2.2470891 -5.9987936 -3.5719247 5.4631543 12.759243 7.3683934 -0.47258854 8.522377 -0.31902716 6.7335854 1.0627832 -8.803501 -0.55096865 -0.95786357 -8.385266 3.2405598 -0.893165 0.9886627 -3.102827 2.573284 8.016766 5.284798 6.2855988 6.181302 2.4307714 -4.745556 -1.0537436 0.2850712 1.0971038 -4.3694363 0.6963755 -8.902601 -1.4191483 10.659533 3.2860088 0.13616917 2.1403782 -0.26211077 5.7207603 -9.96385 5.6913834 -1.0006684 -6.173248 1.7233751 -2.3283727 2.413688 -5.3098855 7.777402 2.670734 3.7322626 -4.5043287 -1.0322471 1.5603286 10.204359 2.068431 -1.4993949 -2.4723668 0.784559 9.132577 -6.072047 2.6929638 3.9090874 7.030516 -2.287476 -2.486492 0.33369318 -0.56750894 0.19174543 1.2886493 3.3014715 4.499855 1.2665077 -5.800796 -2.3965237 -7.520645 6.3669057 -1.7259657 0.24750075 4.7017074 7.998513 -6.324231 0.602333 -11.362237 -4.3894944 -0.75147134 1.9072102 -6.366704 5.824308 6.3896947 9.363011 14.612575 0.011121549 2.3313646 0.8539249 7.7667603 -18.236553 8.9363 12.232636 -4.5131865 8.618253 9.838462 -7.0711765 -4.3041453 2.4628315 7.4785476 -5.115276 2.7615254 0.6954374 12.496588 3.3147645 -3.6215973 0.67399687 4.0984926 5.835001 9.224984 -14.300639 -3.9111536 8.597938 -6.066651 -0.87297785 -1.0657157 -1.3446996 -9.493548 2.0057561 -1.3733149 1.1137903 0.17909527 8.9833355 13.7502 -1.7509046 -11.318238 6.8914037 -0.75882035 -6.0349517 8.454162 -0.26600957 3.05142 10.089292 -4.011347 5.7244215 0.16508241 9.032644 -1.9498439 3.7401004 -1.615591 2.4417324 13.084091 3.9036808 -6.6312847 -6.85227 2.8462372 2.5371978 -6.603029 -0.39964652 6.7053356 3.1862352 -5.492141 -1.2677242 4.4666176 7.496361 3.7916229 12.205475 1.1776166 -2.87954 1.5841955 6.4052677 6.9638486 4.1126246 6.356782 1.4503571 -1.0418339 1.8201565 2.7371771 0.74945796 4.1400266 -4.9875727 1.1173388 -4.75059 3.6985111 -2.0728996 -3.6287587 2.1601512 5.8782396 -9.365242 3.9270487 -4.0906625 -0.4022587 -7.1202993 6.099156 -3.5359924 -2.9973245 8.762162 -5.2424154 4.295415 -15.667881 3.6600533 -7.4159155 -0.33413714 -4.882602 5.6793804 4.8648043 2.2465568 -0.96353 -5.4102163 3.8219986 -1.2508364 9.527573 -4.345182 -7.4775796 -6.878327 -2.0452917 -1.5045004 1.2567718 -3.8359773 0.6351241 5.0647655 -2.185219 -0.051057108 -4.294644 9.704656 8.746435 2.2989757 -1.2207057 2.2284787 3.583368 -4.8790326 9.715948 -1.9410248 -8.567359 -5.117766 5.3682065 -6.030227 -2.6128964 -3.662146 3.3212333 3.362905 7.6118946 -3.5146828 8.664785 -3.0259 -5.641127 -1.8861294 1.919696 3.4634335 -0.5639963 11.655969 0.42871875 2.1761522 6.035948 -5.1545234 -7.6303415 5.664158 -4.8503356 0.98472977 8.332721 6.7879505 1.2145973 -3.7804878 7.5312757 6.1596036 6.808808 3.0773754 5.1252074 -1.4638186 2.4621038 -2.2679856 1.5311476 1.9499786 3.6528337 2.40649	15-HPETE(1-) is a HPETE anion that is the conjugate base of 15-HPETE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 15-HPETE.
122198284	0.13906832 6.8217597 -5.846766 -4.421837 -4.483081 -8.85719 -6.149601 3.4477975 1.9396256 3.7742083 7.091692 -9.416429 0.0021065995 11.45888 3.8261356 -3.0381296 9.098083 -1.4167787 -16.920038 4.235907 -2.5908034 -9.866849 -4.0517154 -3.3248844 -0.1277456 -1.4966968 0.17399363 10.529219 -3.0240483 -6.525345 -0.9018047 -3.3484008 3.8390348 6.242541 4.9248123 3.3460875 -1.880965 4.799747 -0.57356256 0.0727007 -3.8414333 1.4315875 0.6781541 -9.952247 0.37135637 -1.3751292 6.225436 -3.3696597 -1.2465386 6.9179106 7.3901253 -3.6395917 3.4943938 5.4112864 -0.44168514 3.7631073 -7.2398367 -4.6937747 -5.4766073 -1.3966109 0.0717546 -1.3791442 -4.0063357 3.6016266 -4.5293894 1.4754796 4.09547 8.169972 -3.860723 5.7427936 2.990186 -0.03540143 -5.353737 -1.5572568 -1.1827871 -5.862721 -6.2157717 9.11566 9.603767 13.24433 -1.3320234 -6.000278 -2.6010597 4.9473243 -0.31344455 -3.8247743 1.2087425 -3.3794444 8.899611 -4.539523 -1.6096035 -3.1800845 -2.0461268 -0.682643 -2.385035 5.0714426 1.407781 1.1700133 -5.9261518 0.16495305 2.8428414 -11.019477 -12.879883 -1.6243684 7.602008 0.0051703304 1.2420973 -4.5413103 -1.7784654 -1.5073075 -4.0548625 -1.1749188 -1.3614868 -1.8943377 12.273171 -4.23828 4.722023 -2.4209647 3.563491 9.449714 3.5295877 -0.7939891 -7.1857452 -1.3757284 6.52287 -8.445579 7.3988442 4.397538 -3.2907856 3.8557296 7.4358983 0.96542716 -10.752026 1.7458864 14.110902 5.354333 1.6869367 -1.8141725 7.2724347 10.796154 -3.4021373 -4.1435513 -4.7426605 4.6118073 8.091513 -5.4330015 -4.1679873 3.7717156 -7.99379 -0.64873606 7.679217 -2.2834053 -19.135927 2.381569 -2.4122586 -0.07538895 10.757149 2.5339952 -2.2485738 -7.396908 -4.9193616 2.3369937 -2.8444192 -4.7123966 6.243793 -7.254677 13.89312 6.5081363 -6.508723 -6.846428 -3.3365138 3.625389 7.212008 -2.6965387 -1.1351354 -2.466374 4.7931104 3.604382 -3.230677 1.6663412 3.255783 -2.4782915 -10.170013 -5.020052 1.6652948 -5.2432303 -8.013939 5.5312076 1.788715 2.0260177 6.308739 4.217527 0.21895626 0.9645903 -6.922032 0.018368058 7.160939 -3.7248144 -0.5511453 0.11108566 0.45786834 -11.27117 2.7310228 7.249572 0.7831981 0.8056381 2.7475128 -1.3392205 7.8186045 5.02686 -1.1637744 8.076058 0.027268436 -2.6612945 5.2003517 0.89182454 -0.033849835 5.2156367 -0.051169284 -0.14783186 1.9850516 -9.690383 -4.2134905 0.8063967 -7.251896 -3.5127692 5.595777 -6.47012 1.469904 -4.194422 4.6565433 7.0215564 2.4315777 -1.0822974 -2.2359703 0.583839 -1.325739 -1.9511654 2.3953109 -4.3581014 0.27753958 -5.8398633 -6.8931146 0.70008665 -0.44475362 -5.5772157 3.0191042 3.3952572 -0.783036 -1.8719152 4.050414 4.17721 1.1779274 4.2549405 -2.5143654 1.5113698 4.384884 -6.6645083 4.735893 -4.9342875 0.10466096 -7.419303 -5.8674645 1.7189931 -6.4243684 1.397044 1.0100558 2.6870592 2.353895 2.5378354 4.672254 -3.3710856 1.1525029 13.700581 8.537001 -3.906173 5.377095 7.864341 -0.5197524 -4.2879543 -11.966562 -9.429699 -6.3028216 5.8273373 6.130586 -9.191356 0.118545525 1.8428776 9.15081 1.4584405 2.386897 -0.061310455 10.334343 -2.6518798 0.1094941 -7.78824 5.148722 -0.116860926 4.6309986 6.727304	Desmethylanhydrotetracycline zwitterion is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the secondary amino group of desmethylanhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a desmethylanhydrotetracycline.
56927861	4.5165825 19.26979 0.7316806 -1.1546793 5.650267 -26.603657 -5.3788095 10.979141 13.982764 9.265259 6.6904874 -15.829336 -7.0343866 15.722054 5.9755745 -4.20787 7.726683 -4.508323 -32.50365 14.668637 -12.144123 -14.310658 -21.203844 -6.009844 -13.735481 2.3580394 -2.8888447 12.402046 -0.46366602 -12.210255 2.8655486 3.2131484 5.515401 9.177549 21.531479 -1.1296726 0.54058117 12.256058 4.053177 -4.5790215 -15.076681 6.8994145 -2.3070922 -3.912147 -11.656259 -0.21018277 4.022081 1.6393229 -1.4376198 11.6898365 14.721135 -6.0967116 8.731218 6.306609 15.047614 -3.451369 -4.405102 -1.0125675 -9.942912 -8.097816 4.305878 -8.396387 5.2653666 8.808556 -8.819248 1.3655772 3.2722135 4.9490447 1.6687561 0.15159929 2.1031303 4.7147655 -15.297344 4.766587 0.61703765 -1.0921358 -16.205967 14.440333 3.2465851 7.4581795 -6.2330666 -10.090182 -1.7421886 7.503043 0.4407812 -1.9837133 14.707798 3.088853 11.6379175 -11.353336 -3.6114755 -4.2557564 3.1315176 -0.008799344 -6.4199862 -2.0794559 10.582223 -2.4806924 1.3101017 -3.327076 8.609755 1.4655244 -17.70213 0.77519554 8.857589 -0.76049614 6.0585966 -1.7818134 2.3689692 13.381866 -10.123828 1.5969685 -0.84433615 -3.3333826 21.21653 -7.2730913 -0.8901394 1.4007751 17.401552 10.54598 13.829202 -1.2484794 -24.650541 -0.2158761 10.412989 -19.555904 27.076788 11.559706 -6.9013476 15.376822 5.9755254 5.837715 -17.615799 18.193727 30.705147 3.9528143 11.055203 -0.22525123 20.10736 18.693155 0.0977689 -3.573823 5.3283224 9.525997 23.93089 -9.511499 -8.05202 25.355331 -20.636414 3.6335764 16.21978 1.7620394 -22.950912 0.45522425 -3.677587 6.298673 22.449736 16.02656 18.857199 -9.070434 -13.576206 -1.3348992 -20.48663 -4.624778 4.328845 -13.163245 35.814613 8.084045 -9.710245 -4.4428163 6.0430794 4.843628 15.829104 -7.254758 0.8050204 -2.325915 12.550573 5.732349 5.094883 5.153 -6.1680503 0.3769422 -6.4108434 -6.6413307 11.504612 -4.7581935 1.8871193 -8.25894 0.15869232 -6.3460913 16.982351 4.953346 2.9474008 0.1521888 -6.069074 8.377767 0.3752549 -6.009307 -2.5620403 -0.07964815 -1.1112366 -8.292581 9.357643 15.714467 8.127149 4.853999 1.7343838 -6.478053 8.299925 13.769478 4.8218884 3.4109674 -4.7754097 6.1241446 -2.5232568 12.654086 1.7468985 6.5916243 6.766565 -5.3760185 -1.9857637 -17.577265 -6.049869 5.9968705 -8.076437 -12.650611 -7.971761 -6.0823827 5.3161635 -4.145268 -0.2752185 6.96439 1.1789715 0.7247527 -3.9416711 2.6347032 15.39485 -1.894525 -5.521841 -7.3508735 -0.6404995 -8.31975 -7.604432 -0.17752711 8.024805 -2.525453 2.0057526 -6.509413 -1.0844742 -5.715827 8.906255 7.5001993 2.6566453 3.5279846 4.0021687 15.644893 -1.2721364 -21.83179 -7.0290914 -2.2073784 -8.71367 -5.888328 -1.4307442 1.8668842 0.98424476 -5.79894 4.9484887 4.873296 3.7900872 0.5807091 0.13148323 6.3630214 7.8013663 -3.2329626 20.967554 7.7888713 2.4148507 -11.328203 -0.3239824 4.427953 3.867504 -10.129458 -3.1346488 -1.377736 6.559178 -16.201708 -3.820903 -9.426955 7.6170917 -4.541989 5.312864 -6.214368 16.070353 -5.068119 4.1797776 -14.49631 -3.5090067 1.2957072 3.30679 7.885072	(R)-NADHX is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (R)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADH. It is a conjugate acid of a (R)-NADHX(2-).
99642563	0.3783525 3.1170413 0.70187616 -4.306327 0.038791247 -3.8696578 -0.98191744 3.358561 -3.0360765 1.1984973 3.139177 -4.4084635 0.74009776 -2.4686577 -1.0124806 -2.536809 -0.21446806 1.1742171 -5.930939 1.3976893 -3.920335 -4.3516183 -0.18271464 -6.2460065 -1.2168391 2.9324095 1.8217874 2.7426412 -3.1864643 -4.628962 0.18363686 -3.4165337 0.24138807 4.7435875 2.5281975 4.0075936 -1.9506768 6.182037 -0.12657219 5.3983 -2.1939206 -2.4880497 -0.45892143 -1.0725067 -5.75607 0.49660778 -0.8034969 2.090325 -1.3336481 4.3494525 3.7733982 2.4325104 2.353501 3.5728693 3.2378507 -1.5725173 1.7957069 0.40242845 0.42187923 -1.971264 -0.043579604 -5.0356703 2.7303965 5.5226417 0.1814661 1.5927495 1.7472676 -0.09977095 1.2890706 0.18551883 0.65791047 1.0787102 -3.8164074 1.5003464 -2.1247053 -0.7952292 -1.7476591 1.4411718 0.41677094 2.0998988 -4.379522 -2.8073094 -0.64018255 4.0937357 2.287704 -1.8529145 0.043365628 2.5318737 5.379546 -1.4794768 0.84103495 2.310749 1.0619302 2.1908214 0.48790875 0.86279607 1.3290251 -0.46477097 0.17016047 2.159709 2.4438653 1.6846535 -3.1872132 -1.8822695 -2.543879 0.71558785 -1.3023111 0.78450435 0.24515674 4.2276893 -3.0587173 0.13550773 -4.235847 -0.32180932 0.29764733 -0.67759174 -0.48022795 3.1906252 2.3591168 4.38416 3.9902577 1.0444626 -3.4540777 -1.3378232 2.2152274 -5.3002596 5.189667 6.173029 -0.09183821 3.07253 5.7337103 -1.0158795 -3.6261861 3.694208 4.451687 -1.1997187 0.52079195 0.5642617 8.939023 0.20707032 -2.282597 0.11471791 0.1780187 3.6838372 6.6807504 -8.188491 -2.6224906 4.7217646 -3.5213878 1.2818846 1.312804 -0.615034 -4.36353 1.8405522 -1.6975104 1.0779035 4.899179 4.2533116 7.189482 -1.6839976 -6.717855 0.8007248 -2.7945259 -3.9463599 3.033293 -1.916498 5.799585 4.127122 -3.6957445 2.3180397 1.0635374 4.9173827 0.6481688 0.86854357 -1.4104146 -0.58101535 8.262121 5.004291 -6.328148 -7.329314 1.8352063 -0.6581781 -4.2610044 2.6899047 4.2051134 2.633274 -1.9326111 0.5001358 2.4291828 4.145949 3.1498778 6.202742 0.40383434 -1.508174 -0.78762674 0.5771705 1.9349409 3.4788492 1.9615173 -0.52266216 -3.9249916 -0.8016288 1.7898625 3.1629472 -0.85100436 -2.9584193 1.6347547 1.3190875 1.3028396 1.9181546 -0.37517405 -0.34285983 2.176047 -3.08181 2.1723604 0.7860805 -5.373506 -2.0000553 4.2958975 -0.9362891 -1.266039 3.6917126 -3.436538 3.2911208 -8.451024 1.0475044 -2.581991 2.199046 -4.181097 3.0803988 0.27855572 1.198514 -4.3472486 -2.476527 0.9750065 0.80725014 4.609029 0.09177645 -2.6435475 0.06321197 0.39249256 -0.37519008 1.0842083 -0.70220006 2.3777204 -0.74298143 0.7285715 -1.346361 -2.9647233 2.8411398 4.943063 0.778818 -1.2887893 1.9040904 -0.42070657 -1.5695813 4.6435175 -2.5662827 -1.8921685 -1.9961033 1.3567717 -4.0326657 -1.1051232 -1.531896 1.9073735 0.24697995 1.5896971 -1.8849058 4.9179764 -2.7351086 -1.4633498 -1.1073325 1.6375979 2.644183 2.2359772 3.5069668 -2.4644763 -1.6678398 1.4906399 -1.4155171 -3.3981378 0.45802137 0.41820663 0.022497326 5.349413 0.9736616 1.0863565 -0.15232769 3.5865202 1.6227297 6.732358 -0.9399775 4.316503 -1.9576467 0.21010774 -5.247143 1.6353173 -0.33602098 3.6104066 2.738095	N-octanoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of octanoic acid (caprylic acid) with the amino group of (2S)-hydroxyglycine. It derives from an octanoic acid. It is a conjugate acid of a N-octanoyl-(2S)-hydroxyglycinate.
49852330	-0.92508996 3.30212 -5.252576 -16.94535 -8.79069 -5.69987 -8.006833 7.308222 -6.7435946 13.0028925 14.855243 -12.853019 13.424152 13.179916 10.583959 -12.128405 11.512808 0.9174992 -26.254585 -9.782688 1.6575745 -11.038569 -4.59313 -19.513504 -5.5961685 -2.8495963 5.5968275 33.2205 -10.250577 -11.0419235 -2.2708535 -1.2642052 7.090292 5.6981053 15.867028 11.031475 -1.2895225 9.321502 1.567136 -1.1216385 11.15101 -6.928906 -0.83891046 -17.527973 -11.983687 4.137313 3.466955 0.497585 0.59945285 12.703686 13.8467865 -7.324522 16.59379 18.351704 8.61759 -3.3434336 -8.770356 -7.2659173 -3.0119085 -12.355272 7.14153 -12.985738 -0.5048869 20.621593 -7.5343947 4.292995 5.5886674 -4.4441395 13.204659 2.0153732 11.184055 5.2014422 -19.5424 3.6108394 -7.150742 -0.9572073 -13.594002 9.208662 12.216741 -4.925987 -10.8190565 -1.6001375 -5.4994617 8.134744 4.575092 -0.6337208 0.26007524 -6.773967 16.044773 -5.3693037 -3.9214678 4.727318 17.917042 1.6841496 1.8513583 1.2640913 10.230831 2.0306807 4.4100723 -2.699275 5.696982 -7.0874114 -16.63316 -9.017624 -6.735089 10.129504 -1.5734527 -5.3888717 11.419297 5.2230687 -7.46574 4.7399855 -21.633615 -3.9146373 -3.9982107 -9.617615 -7.0651283 5.462312 10.368507 24.187084 17.9842 3.4159176 15.496274 6.0542927 6.1613703 -30.17445 16.970455 15.837598 -6.1353493 15.959488 11.888201 -4.037344 -20.139435 9.219101 20.133726 -1.5017841 -3.794762 5.701794 34.474316 19.75115 -16.220798 -0.9344133 -4.932751 14.019839 13.076745 -44.32865 -5.967778 4.0895643 -26.765333 4.50949 -7.7401953 -2.4153512 -33.99806 14.046324 5.6221423 -2.094463 12.956619 21.16273 27.724915 -14.762511 -28.088173 7.8960276 -3.5735998 -18.28139 9.68073 -2.889531 5.5161734 21.997961 -12.465922 2.947883 6.6611123 18.57665 -0.079165384 7.13054 -9.749372 -6.2465734 21.626385 17.192192 -13.255804 -9.840605 3.2503889 -0.35683125 -17.004454 -3.7926123 17.406626 3.2039788 -12.499768 3.5510654 1.4257104 6.790229 2.0603812 22.4782 8.152286 -6.8480453 0.1438186 2.9691668 13.100597 -1.3440226 5.0729556 7.6090207 0.013996519 -1.4386845 10.108739 9.857866 -4.5123243 -5.827332 4.3906627 -8.095496 7.4606094 1.2884445 -13.356099 10.236667 1.5836463 -17.962032 9.890789 -5.493013 5.6457443 0.009397596 14.378668 -5.182349 1.2158091 14.137293 -15.367366 8.816682 -26.15872 10.356197 -2.5563033 3.1697114 -0.32541433 2.1957219 4.944576 7.7663927 -7.6781635 -12.830641 5.751312 3.5736232 5.077009 -9.91748 -7.369781 -15.336499 -2.80626 5.463542 -1.1269436 -7.199027 -4.21285 6.902562 1.5745342 -0.030779198 -7.3694153 16.786678 5.061136 0.5778924 2.7961433 2.7232893 1.5014277 -7.46137 10.862166 -13.380366 -4.974921 -7.593702 -3.1677551 -22.317648 -10.920039 3.1005867 -2.8736904 14.563593 7.0365334 7.2772717 8.125749 -1.7994791 -7.369678 -6.910169 8.6251335 12.112671 2.554925 10.312515 1.3046862 6.7692327 9.96742 -1.6645681 -24.998146 15.949757 -15.195414 -1.0933621 14.997886 -4.60494 -0.26893002 -2.5397134 22.272684 14.084509 15.550151 8.419678 12.852538 3.9228313 -0.33931944 -12.561538 5.8023205 6.964946 5.5149636 4.76254	5-methoxy-2-methyl-3-octaprenylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is a polyprenylhydroquinone and a member of hydroquinones.
168356	-0.33709207 1.6446469 -1.1717436 -2.0030994 -0.26883096 -3.2926838 -0.98956466 2.13122 -1.2512791 1.4975721 0.49917176 -3.293314 -0.039748497 -1.881092 -1.2171836 -2.9573886 1.1627209 -0.46825674 -3.7625022 0.87597793 -1.3256067 -1.9129179 -1.0062455 -2.9730992 -0.3600778 1.585713 0.9845336 2.1186485 -1.7582431 -3.319977 -1.0589073 -1.7062882 0.9108484 3.631936 1.1831027 1.3107423 -1.6087228 3.1632056 1.0871391 3.5692453 -2.0226672 0.16518444 -0.04955195 -1.0617361 -4.7564626 0.22936556 -0.9809356 1.5219091 -1.1897973 2.1717322 1.1619785 0.85304785 1.2488666 2.8224323 0.94326985 -0.1112537 0.58726984 -1.0464386 -0.30175528 -1.6556256 0.6678076 -2.206056 1.2468138 1.8521717 -1.7161607 0.7941732 1.6507311 0.9015448 0.90690905 0.34688187 1.6332501 2.1439576 -2.8505032 -0.052512556 -1.0392634 -1.5382947 -1.2601699 0.37138236 0.7677206 2.340684 -1.488647 -2.6993806 -2.0362096 2.4071615 1.6773806 -0.5121075 -0.45839065 2.0125818 1.4899596 -0.60238266 -0.99926454 1.9404802 0.28312185 1.6893258 -0.52936786 -0.09262809 0.6234795 -1.0443511 -0.6219336 0.24434623 1.210849 -0.08720441 -2.2306023 -1.3001899 -1.466602 0.26213622 -0.15551731 -0.4998943 0.3215442 1.8943176 -0.83732533 0.4911943 -2.4651773 -0.24544738 0.42992672 -0.47390682 1.8303974 1.3090339 0.30955252 2.6220555 1.4421941 0.14291762 -1.7853385 -0.3960588 0.1155746 -2.4138477 2.677485 2.7711825 0.28924257 1.011321 3.3032396 -0.8032334 -1.8575617 1.6842432 2.1474786 -0.42456746 0.058729663 1.0447149 5.977883 0.9385787 -1.0259173 -0.729621 0.13832848 2.4475176 3.5463102 -4.3281784 -2.1154523 2.9551547 -2.8784869 0.8084697 0.9224371 -0.07029715 -3.0559993 0.2144297 -0.31976855 0.4045459 3.5354095 2.9122927 4.430758 -1.2840614 -4.9746957 0.23585619 -0.8413657 -2.3210192 1.2346058 -2.1131117 3.9575899 2.439206 -2.4721036 0.99984825 -0.06714388 1.6483526 1.3102492 0.6535927 0.04679595 -1.0160619 4.102492 2.6879036 -2.505109 -3.408473 1.7539735 -1.1928811 -2.6158268 0.9094219 2.6531055 1.3060184 -2.1431088 0.31191662 1.2557855 2.4802337 3.8685055 3.345755 0.44268888 -0.99388576 -2.1386523 0.777883 2.3398516 2.4088018 1.4918759 -0.3722902 -3.345839 -0.728325 0.6412467 2.5881855 -1.0100175 -1.7201921 1.3427068 1.3210665 1.2441964 1.6928189 0.103864565 1.1782985 0.5668691 -2.3411174 2.892657 -0.5200377 -2.948027 -1.469517 2.8671658 0.16154595 -0.17732531 1.7914984 -2.974978 2.440465 -4.6826615 0.90987676 -1.0367957 0.9738587 -2.965684 1.6113864 0.024727374 0.3735498 -3.2565703 -1.6344235 0.35971597 2.065251 3.8538566 -0.5202189 -0.7950717 -0.55423164 0.50254625 0.8078603 -0.8446574 0.272281 0.17163989 -2.2972977 1.0471946 0.32200548 -1.1753784 0.8456799 3.5046182 -0.4272579 -2.3332703 1.1709816 0.21974954 1.0155411 2.9667113 -1.8833157 -0.84822965 -2.518495 0.82038593 -3.4777246 -0.016969185 -0.30221316 0.8390651 0.60924685 0.9830789 -0.24570203 2.1743047 -1.851138 -2.5128362 0.8057992 2.8271315 2.033202 0.6467987 1.9525708 -1.270802 -0.8911826 -0.64287937 -1.148243 -2.1586294 0.1805027 0.8805846 -1.7456383 1.7910986 -0.64958596 0.29430458 -0.0996713 2.0237517 -0.6406881 4.199266 -1.005135 1.7469077 -0.38914618 0.06604436 -2.9589152 1.7570351 0.2063373 2.5577285 2.795917	Glutaramic acid is a dicarboxylic acid monoamide that is formally derived from glutaric acid by conversion of one of the two carboxylic acid groups to the corresponding amide. It derives from a glutaric acid. It is a conjugate acid of a glutaramate.
70697895	-0.83525336 2.2701535 -2.176772 -2.1491332 -0.83394843 -3.7134128 -3.5943115 2.6386092 0.52955925 0.75609386 3.972807 -4.9391527 0.640306 8.524853 4.363051 -1.0373318 5.299339 -0.27598053 -8.98037 2.786477 -2.3606188 -4.3613157 0.038244292 -3.1690521 1.1719732 -0.909229 -0.42141882 6.054882 -2.3573053 -2.2139387 -0.5791483 -0.63826185 3.2478724 3.200935 1.5369682 3.2536025 0.56183076 1.715083 0.3797116 -1.3741467 -0.16988283 0.7234668 -0.018680722 -5.278465 1.4346545 -1.466671 5.7065125 -2.6456 1.4336342 5.3194103 4.496355 -0.40986952 2.6306033 3.4061246 -0.8581946 1.3323679 -4.385415 -4.0533996 -2.342795 -0.61290854 -0.55329573 -2.22731 -0.9919506 1.1681907 -1.1354471 -0.32279694 1.1674703 3.084929 -0.12449199 2.6179416 1.9701253 -1.1836605 -0.6244223 0.01492773 -2.0615168 -3.2920518 -3.790558 6.7327266 5.2238154 5.0039196 0.29131705 -3.2666924 1.2571051 0.18278976 0.30221263 -0.875394 -0.06622337 -1.4395511 5.730087 -2.986422 -1.8031601 -3.795658 0.22540203 -0.0154192895 0.97416806 1.5707633 1.2556502 1.5208734 -2.6451828 -0.16726385 -1.1701473 -5.82853 -4.9511447 -1.4989098 3.829419 0.7208028 0.18198961 -2.9025917 2.1255658 -2.828971 -3.0768359 -0.47334298 -2.076957 -0.6658963 4.837419 -3.2153583 0.5534185 -1.7123338 2.1771894 4.6980753 2.7580624 0.14170544 -3.7103696 -2.6091537 4.6025877 -4.6444726 3.3570545 2.4850814 -2.6805463 1.9637531 1.9322767 1.223675 -4.602547 0.5635536 7.0022707 3.3452194 -1.4009548 -2.155981 2.3927388 6.375981 -2.2053876 -2.371048 -2.2818031 4.2131104 6.5816827 -3.8680694 -0.18552406 0.99161714 -4.34457 -0.76118886 4.906928 -1.6618578 -9.934798 1.7044969 -2.14534 1.0307502 3.9796555 1.2612422 -0.77677333 -5.3601265 -2.0366292 1.0397547 -0.9790807 -3.1656134 5.465947 -2.0281136 6.706727 3.6282809 -1.9758224 -3.3188093 -0.7695433 1.5745915 4.396826 -1.2678107 0.31707278 -1.0720519 2.7418342 1.188768 -1.9752128 2.5402765 3.0005543 -1.7155025 -5.911168 -2.094863 1.1217105 -1.574517 -3.5064576 2.6663253 0.49203634 1.3427312 3.4523382 -0.6471386 0.3643914 0.766353 -4.2514358 -0.8083036 2.1575067 -2.186981 -1.6606265 -1.5486096 -0.42957777 -5.377871 0.9375094 2.8154461 -1.8401295 0.13595434 -0.3798056 -1.656675 3.7328892 1.5554289 -1.2547383 4.2000966 0.25197256 -0.2325786 1.9382744 0.30413604 -0.36991346 3.5339313 -0.8949934 -2.4629028 0.39442593 -5.6779995 -3.3969457 -1.1432849 -3.7464209 -1.6214455 5.710173 -2.335566 1.3725247 -4.1701746 3.0218503 5.5498366 2.4290304 -1.2234316 -2.585224 -0.59383386 -1.7201596 1.0058286 0.66634613 -2.4720366 0.70900255 -4.0312004 -3.9499931 -0.028347522 1.2323722 -0.90515316 2.270163 0.56538165 -1.8386831 1.0592885 1.4355122 3.5648212 1.9480855 -0.49274525 -2.8451784 -0.4879992 2.018698 -4.31993 0.96383035 -4.0954113 0.2189569 -3.0368621 -2.7404594 3.707953 -5.3469224 0.6597091 -1.2871749 0.13153768 -0.07294585 4.1739635 2.8473043 -2.0452433 0.18077737 6.1587796 5.4244986 -1.838064 3.2534716 3.6217473 1.6536474 -0.70267516 -6.689888 -3.842958 -3.4307675 4.1867466 3.6477518 -3.9913712 1.2859653 0.44778723 5.550731 1.1696279 0.3272457 0.9810256 5.136243 -1.4746128 0.99889743 -3.1286924 1.949159 -1.2577692 0.6129178 2.4756074	Pisonin F is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 8. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones and a member of resorcinols. It derives from a chromone.
7010529	-0.6230339 2.375525 -0.44003338 -4.8531885 0.16603833 -6.418435 -0.7896831 1.5010046 -3.1762116 1.1488435 2.415367 -7.153558 0.17252888 0.29995993 -1.0398784 -1.945823 -1.0978783 -2.9352653 -6.7364964 3.2878382 -6.165941 -4.1387544 -2.9769545 -5.9723353 -2.7996252 2.301716 2.1581173 4.729724 -3.2911904 -5.6835523 0.22540215 -2.8123336 -0.75449973 5.856075 4.2174187 3.0244884 -3.257052 3.5223134 -0.4204305 6.0992837 -0.5030795 -1.3027911 -1.013889 0.45981038 -7.3943152 -0.9671316 0.59221244 1.5322722 -0.93007934 4.5396137 3.9179213 0.7308449 0.742872 3.380301 3.871589 -0.9007294 3.282888 1.188709 -0.7628315 -3.161883 -2.0239143 -5.5880127 5.647682 7.218206 -4.3832583 2.6165478 3.2147663 3.1780665 -1.721502 0.45430538 0.45025364 4.337523 -6.0963945 -0.48119104 -2.957358 -0.63541156 -3.4884422 -0.43955636 0.65604246 4.0906396 -5.8258615 -0.06364933 -2.02089 5.1018314 3.3490193 -3.7378392 -0.8870813 2.4317532 4.4000173 -0.08038296 -1.9162412 1.2903628 -0.32651263 2.9280667 -0.9510302 1.8433284 -0.4648013 -0.23037437 -2.1693306 2.6321886 1.6979444 2.4489229 -1.14222 -1.4137273 -0.67507696 -1.9592662 -1.9340901 1.6682551 -1.6177489 4.2722106 -3.442787 -3.6796103 -5.6114964 0.53351414 -1.135971 -2.018063 1.807298 3.6720483 2.7711642 4.6686425 1.3131768 1.903031 -2.8601232 0.14378014 1.6457028 -4.8837376 7.6624584 6.349931 -1.4323175 0.49256805 8.012406 0.09912424 -4.4102006 5.358766 2.7382417 -1.64723 -2.3116152 0.8149651 8.65958 0.22513467 -1.7913698 -1.3892251 0.252272 4.6455836 6.930821 -6.982627 -2.090816 3.9801211 -4.6583195 0.23505175 -0.14405835 -1.1396421 -4.625794 3.5495644 -0.37443653 -1.32438 2.124174 3.6173093 4.8630395 -2.753098 -6.2119994 1.063853 -2.010559 -5.5580206 0.964921 -3.7693017 6.710926 4.02839 -2.998608 0.036620185 -2.310272 4.6531487 0.55373305 1.5508337 -0.888495 -3.2259188 8.944907 6.5336027 -7.828425 -10.011111 4.427236 -1.5806999 -2.9379413 1.6816332 5.056535 3.2864845 -3.19993 -0.14902568 3.4968305 5.336424 5.0622125 5.216363 1.4737086 -4.7860117 -1.3078438 0.5505709 1.0709599 2.1447687 2.5221696 -1.5191472 -3.2680886 -2.2263339 0.9933255 3.701653 -1.5191052 -1.5713606 3.6909356 0.8953972 3.9402416 1.700653 0.3605943 -0.5073871 -0.21658003 -0.90428144 1.9067245 2.9450939 -4.6464057 0.27369753 3.056703 0.049945652 -1.3280123 2.159095 -3.0183694 2.4978561 -9.182615 0.8636969 -2.6114655 1.674725 -4.9613748 4.423355 1.4107288 3.2984035 -5.5069885 -3.0298111 2.7731004 1.3022239 3.3666162 -0.4625827 -0.6585825 -0.2209029 1.1501912 2.3836365 2.0225916 -1.3312199 1.6729145 -2.3239322 0.328453 -2.0323799 -3.821218 0.8443824 4.7067933 1.8002743 -1.1587973 2.7837944 -2.1476486 -0.28410277 5.3303285 -3.2569869 0.5814673 0.9623693 2.0281048 -3.5131025 -3.1289728 -1.424193 2.4315753 2.106174 4.697282 1.7780753 5.542239 -1.8747029 -1.0182068 -2.2112744 2.356001 4.1323524 5.485645 -1.2244141 0.2452197 0.66197306 -1.1194991 -3.1804457 -4.9711695 -0.35171086 -1.1008463 3.0512295 5.779052 0.36665583 0.27697524 1.3683094 3.1010122 0.05808168 8.475277 0.21219471 3.8744767 -4.3672457 -2.1627867 -5.5380425 0.009972915 0.9889636 2.72879 1.3985373	Leu-Met is a dipeptide formed from L-leucine and L-methionine residues. It has a role as a metabolite. It derives from a L-leucine and a L-methionine.
6420179	-0.09189722 8.138188 1.3955823 -1.9635664 -1.3107971 -7.946006 -1.4834522 2.9220462 0.4919136 1.9401203 4.388311 -4.9948454 -2.2554986 3.1175728 0.12435484 0.08571585 0.19071336 -0.9695257 -9.956348 4.750612 -5.678756 -5.5369062 -4.037757 -3.5018141 -3.9290776 2.365975 0.7524153 3.0148642 -1.757718 -5.0430183 0.5983806 -1.9390668 -1.1086614 3.627096 5.6872797 3.4416409 -0.86770004 4.798132 -2.8024626 0.064972 -3.7292159 0.03707339 -2.2708693 -2.9783874 -4.407001 1.5552036 1.2738452 2.4205112 -1.4997659 4.2329426 5.0813107 0.67684156 2.7340896 2.2941647 4.3876634 -0.736154 1.7401522 2.3186266 -3.1722288 -3.745753 0.7306002 -5.3195887 5.483999 6.354541 -1.2891023 0.021887995 2.662228 -0.34492725 -0.08079623 1.1814106 0.6367444 4.4579873 -4.5127473 1.7839144 -1.7214353 0.7122941 -4.0494027 3.0464425 0.7583214 2.066415 -2.1378121 -2.994059 -0.025301412 1.137839 0.7959865 -3.0167818 5.4592233 3.1686077 6.6042566 -0.8000437 -1.1276772 -3.1061532 1.0460752 -0.14896257 0.8548352 3.6376886 2.7822454 0.46996713 0.054506138 0.58083045 4.714899 1.9772735 -4.625812 -3.634011 -0.23226012 -3.482951 -1.9466273 3.9053667 1.2529368 2.0742922 -2.8032606 -3.5560617 -2.9644685 -0.88589066 4.1461263 -1.7146726 -3.4490204 1.0013953 2.7788148 3.1244853 3.3914826 2.808314 -8.553642 0.7539963 1.5726852 -2.784791 5.159661 6.717077 -2.6348605 3.1193066 2.7405226 3.0802753 -4.469308 3.7314038 7.5986958 -1.5767819 1.2480881 -0.25903916 8.901324 1.4435804 -2.20154 -0.6790229 0.02400659 3.3725665 7.7039323 -6.7344317 -0.85551596 5.6911116 -3.6962614 2.0938697 3.2377622 0.6902275 -8.024266 1.233311 0.327647 2.5835238 5.492929 5.979222 7.0218635 -2.5502808 -3.9985998 0.11074236 -4.179551 -2.344554 2.1383967 -0.5442547 8.546853 -0.64194816 -2.2577894 2.6336765 2.1099672 5.9482846 3.2404833 -2.9627316 -3.0852747 0.36965066 8.577704 5.5770802 -0.83382034 -3.948841 -2.7869847 -1.2913072 -4.6742053 1.7281415 3.5081751 0.19469179 2.6422546 -0.8572507 2.8795793 1.3316598 2.6576183 5.003336 1.253081 -1.8706211 0.97020036 3.123641 2.4687448 1.1398387 -2.2919133 -1.4934781 -1.9873271 0.6857624 4.5499625 2.5653183 4.0555882 0.46564388 -1.8953743 0.15111072 2.008492 2.4535196 3.821254 -0.8125592 -0.9187727 0.7815919 -1.6291499 2.7516048 -2.1124516 2.4985294 6.1628313 -2.2136729 -2.6718209 -0.57118714 0.5060053 3.9605806 -4.3273215 -2.4376028 -2.985972 2.5567544 -2.6950226 2.1744506 0.80716884 2.5939615 -1.7749556 0.9143306 1.2257018 -3.7281373 3.311956 -0.30822164 -4.2843194 -2.6888223 0.042076852 -0.39259556 1.1047231 -2.2450218 7.0771503 1.0424172 -3.4677522 -1.8828561 0.42741606 1.6867585 3.4525917 1.6642998 0.44886327 2.862072 0.7914675 -1.0338354 0.85666937 -4.5671744 -2.019367 2.3548985 1.0014364 -2.391392 0.39619517 -0.6584958 1.9375889 -0.14648265 2.9987829 -0.8652802 3.2295396 -4.055546 1.798077 0.9806159 -2.0584562 -3.706401 6.938448 7.382062 -1.9097087 -6.115801 1.1716962 1.2459756 1.4102165 -0.63635135 -1.0750067 0.6387248 6.1672754 -2.897673 -0.7985938 0.24333146 4.5499043 0.8555765 2.531483 -2.8487775 5.692445 -5.495915 -0.24692208 -4.799053 -4.006782 1.4230199 3.5019162 3.4675362	Xylitol 5-phosphate is an alditol 5-phosphate and a xylitol phosphate. It derives from a xylitol. It is a conjugate acid of a xylitol 5-phosphate(2-).
10944473	0.5908232 4.9642367 -2.4267218 0.20884195 -0.8713089 -3.0940497 -3.728036 1.944314 0.20478088 3.675337 2.803757 -5.5340543 -0.3453907 4.786578 -1.0574443 -2.440373 3.8422565 0.51740783 -9.00375 1.330837 -2.0556762 -5.172474 -4.4021416 -3.3924274 -3.6885107 1.7351458 0.90144557 6.6049557 -0.04539302 -2.7652972 2.3128192 -3.7634323 0.006564766 3.869888 5.696181 0.37492236 -1.2393994 4.143392 -1.1239249 0.22969839 -2.2089703 -0.6482437 1.9878626 -1.7973217 -2.9275215 -5.2295814 0.18822289 -0.8208795 0.7121031 4.161014 6.2207613 0.7592778 3.8003507 3.4543908 2.0614119 -0.028324626 -0.40513012 -0.73614365 0.16903824 0.12041417 0.891403 -4.030179 -2.4323506 6.750859 1.5662763 0.6734656 3.420509 3.503119 2.6001189 -0.6882794 -0.12758183 -1.7214446 -2.0992548 1.373283 2.331358 -1.6429427 -3.2636397 7.332344 2.740806 2.647521 -3.0228937 -1.2980027 2.3714862 4.007883 0.9910905 -1.7484214 2.8299513 -1.464486 7.320577 -4.6013536 0.7073069 3.1052551 0.34262067 0.23020345 -3.2814815 -1.016282 2.832892 0.7816003 1.9591997 0.32012343 2.7158124 -1.8868713 -6.406549 0.70323604 0.16034263 3.7626846 0.8571224 -0.26493698 0.6829293 2.2317293 -2.35274 1.6572999 -1.8102126 -2.1035419 3.5937033 -2.0643828 -1.833301 -0.5074912 5.8221016 4.4464483 3.855609 1.1801603 -4.821748 -3.7422085 3.4553607 -7.8056483 6.441261 2.473625 -1.2083478 4.9362164 4.4059415 -1.2529576 -5.282068 3.2636034 9.239757 0.6089264 3.874031 2.4287612 5.141928 4.7018723 -1.7426544 -1.7982546 -0.38284165 4.5080037 6.26689 -3.886078 -2.1616263 5.4049506 -5.821361 -1.2196244 2.1185625 -0.25234687 -8.517799 3.142145 -0.100563355 -0.92792374 6.1169467 3.9974484 3.9341173 -3.7285113 -5.474744 2.2006977 -3.2728424 -4.0296283 2.6015472 0.022500895 8.44791 5.1111193 -4.421279 -1.4613051 -0.16278383 3.892476 3.351394 -0.2726993 -2.772109 -1.2393109 5.0149603 3.903666 -1.2781038 0.38775682 -1.6771015 2.1059687 -4.6109395 -1.7528441 2.853883 -0.48853815 -1.5906394 0.15248129 5.4851136 1.0746657 1.027811 4.615697 -0.35717255 1.5260267 -1.8643064 1.1699152 2.6891491 1.1151279 2.8376625 2.880059 -1.968887 -4.5809298 1.281166 6.0275216 0.9050141 -2.442878 -0.07605496 -3.1619303 1.8115921 1.0424289 0.43540975 -0.038973406 2.4478498 -5.707895 -0.89192456 1.9152944 -0.7168038 -2.2330606 2.0635588 -2.3478274 -0.5885809 -2.5650432 -2.8230464 4.117212 -7.3580384 -1.9818465 -2.327887 -2.0175169 -1.77857 1.8318486 1.8619118 0.82905406 2.70023 -1.1931207 -0.06981143 0.49113327 4.5468783 -0.5080287 -2.0658085 -3.008976 -2.3014452 -5.577602 -3.2308712 -0.8878244 2.346419 -0.6482831 2.4022923 -1.2493701 -2.8490195 -1.0304738 5.3125343 3.62646 -2.9724643 3.0169554 1.6132842 1.8445326 4.9750633 -5.522989 -3.7329612 -1.6096079 -1.6024225 -3.1131883 -1.0728378 -2.4604855 -2.349794 -0.39507753 1.6573699 -2.415735 4.0010357 1.3211828 -1.397175 -2.2976246 0.54395187 2.321824 2.5628502 2.4798622 1.0369732 0.65549046 2.6430964 -1.7252741 -8.282582 -1.9324267 -2.0897548 3.0921667 4.2955194 -1.7954645 -4.3415318 -1.6367866 6.1692085 2.019776 1.6548451 -0.3115489 7.695723 1.1259304 1.9516258 -7.219512 4.8526306 -3.4431422 -0.7708027 5.967901	Sporothriolide is a furofuran that is (3aR,6aR)-hexahydrofuro[3,4-b]furan substituted by an oxo group at positions 2 and 4, methylene group at position 3 and by an hexyl group at position 6. It is a metabolite isolated from several species of fungi. It has a role as an antifungal agent and a fungal metabolite. It is a gamma-lactone and a furofuran.
25245276	6.5519223 9.5009985 4.860922 -7.6009974 -7.2851615 -19.211224 -7.7140803 0.9027413 -2.1290045 11.7841425 14.504354 -7.3454146 5.825641 4.8340397 6.5687513 -9.393032 9.814974 -3.494673 -22.443714 7.7287245 -1.7692131 -12.918166 -8.663321 -10.910259 -13.713291 0.16448143 12.044435 19.172935 -3.7789028 -11.470919 -3.5843725 -1.7291056 -1.4339316 7.714891 21.599127 5.2933846 2.0685477 4.5789337 6.716957 3.9596581 -0.45391667 2.0089374 0.28334308 -1.7208511 -2.638017 4.7431407 -2.31785 1.647588 -1.913212 5.7923226 12.833466 0.48694816 4.5661087 4.768079 7.9691005 0.101533584 -6.537784 4.750025 0.9680128 -5.474717 6.9399815 -4.3695393 -1.6916484 9.208679 -6.3825645 5.553977 5.610416 1.6207112 7.150669 -10.589376 10.641644 4.5298395 -17.480131 0.5792308 -5.642132 -4.548086 -19.499653 10.681203 2.6908813 6.9208765 -8.566904 -3.7332718 -3.3457441 11.75816 3.6561723 -3.7022567 -2.9314163 -2.9829144 8.208748 -1.898636 0.6371275 1.5582222 5.6472554 5.9201856 -3.2313476 -2.3339856 6.401063 -0.60437596 -4.2110434 -2.7691324 10.845082 -3.8079033 -11.087197 -2.9286842 -0.117825545 7.003095 -3.2175014 -1.0582048 4.163097 5.205429 -3.2062292 3.976388 -9.190289 -8.494521 6.172774 -7.524026 -6.521489 11.005513 9.538396 12.964065 11.933673 -3.0273502 6.182987 -1.1559298 6.5083957 -19.992567 15.236459 9.485124 -7.3606534 9.875327 2.7771337 -0.23700088 -15.013009 12.790892 15.415237 -1.4512169 1.1174866 -3.1045136 21.250254 13.636346 -4.101154 0.37926632 3.1662202 7.462952 17.069328 -22.934969 -9.049891 11.656374 -9.051377 -2.5597923 -2.6253126 1.2908716 -12.878298 6.4737387 8.061785 -2.5376673 4.9802165 11.454974 19.586384 -5.7021866 -18.274532 9.211005 0.3190017 -7.049004 6.455299 -1.1625102 15.654908 15.330484 -11.757255 0.3536442 2.3000913 18.216377 1.7914047 6.027525 -6.170841 1.7625831 14.649905 11.945581 -1.4580934 -3.7193666 -0.41947585 -0.18432124 -14.5329895 -1.9035239 0.5198926 -1.7561007 -9.951131 -2.2753394 -0.6408911 0.086388215 8.727047 11.701252 6.8440075 -0.94068086 6.291449 10.482445 13.843914 -2.9877474 7.349268 5.5878024 2.8692153 2.415657 2.6383898 9.136198 -1.3606882 -4.7057824 4.3468547 -5.029341 7.784839 1.4416461 -0.25118703 2.642765 2.3611686 -6.0468655 4.4546127 0.88678193 0.56534624 -5.493394 6.500182 -0.47978434 0.41942462 8.687548 -7.6044183 6.3731027 -8.716161 2.8548977 -7.2654696 3.5291927 2.8478796 8.705012 2.028518 6.0328116 1.1795834 -3.3889146 0.74879616 -3.0666199 2.9700048 -8.607016 -12.750525 -12.268808 -4.8549027 1.5808215 -1.004471 -6.2514706 1.6944599 6.787375 -4.285208 -0.6234435 -6.223955 4.1949883 5.0216703 5.2098036 -3.0705307 3.377736 3.4301035 0.4731099 4.4010034 -5.2119803 -5.568588 -2.3068147 -2.0766656 -9.362697 -3.5246437 -3.8220835 -3.0768175 5.652679 11.629359 5.3752346 9.416521 -3.941753 -4.43699 -3.6124427 3.7784016 6.3514004 1.32849 10.293122 -0.8286718 4.015847 5.077197 1.7242801 -11.376171 11.717045 -3.6381776 -1.2672371 5.2299714 -1.0647295 -2.4707336 -0.7580309 9.443717 8.774602 9.986799 1.9042395 7.3497124 0.42218313 -1.5273925 -9.055816 -1.5258615 2.3733761 9.4596195 4.988454	Beta-D-glucosyl crocetin(1-) is a carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-glucosyl crocetin. The major species at pH 7.3. It is a conjugate base of a beta-D-glucosyl crocetin.
213039	0.5973009 8.750202 -2.208448 -6.8317447 -0.18374503 -13.81904 -11.390465 4.1528935 -5.1200724 6.6954904 9.891313 -9.588732 -0.89641684 8.760428 3.910138 -3.333961 1.995018 -0.9131215 -16.640663 8.597208 -12.337573 -6.5284176 -6.6858044 -9.317563 -5.254817 -0.55380785 -1.0950382 13.109965 -3.499975 -8.063796 2.9299405 -3.4495597 -0.23675434 8.068929 7.03243 4.6401987 0.30227655 7.6901927 -4.2453713 -0.087822765 -7.0356817 2.146375 4.5232644 -1.0064183 -7.1340337 -6.073635 10.299464 -3.9197533 -3.8836277 10.1549015 11.120346 -0.3172781 6.365237 3.7354717 1.0116338 0.10337797 -0.81568176 -0.8285389 -7.893212 -1.7075552 0.35812515 -6.7129803 2.3597655 9.216494 -4.9371104 2.687956 3.8726945 1.622168 0.8284019 0.8095261 -2.23727 4.0956154 -6.2860117 2.5261157 -2.9821928 -3.1467216 -9.560523 11.653838 8.257054 10.866285 -3.861236 -4.5219135 1.3849417 3.944711 -0.41303623 -7.45299 3.9836988 0.6055751 15.805957 -3.9907136 -1.2852843 -7.061027 -3.110546 2.009846 -2.9034262 3.7689047 1.2438663 -2.0617883 -7.0548363 0.58620656 -1.0590644 -4.0526366 -9.59199 -3.4997017 6.4600916 0.6687657 -2.9748743 -6.304586 0.15313894 6.386248 -9.885137 -6.415578 -5.6968603 -2.4861314 11.326661 -4.923548 2.9023018 6.2223144 3.2347746 10.602162 4.596772 1.295779 -9.952571 -3.5943785 11.8292465 -14.592327 13.414623 11.829242 -2.0099142 4.212981 11.386966 0.94279927 -12.630062 8.843614 9.51039 1.3888333 0.6061047 -5.240179 6.9308705 4.5291357 -3.391651 -1.0403997 0.76666063 5.3581414 14.871298 -10.677105 -2.3382447 8.9320545 -10.769549 0.15607406 10.054451 -7.2048936 -10.985359 2.7624857 -2.0293653 -0.20835668 6.889173 3.1351795 7.790499 -8.371024 -8.232817 -2.7386992 -8.607204 -6.4215684 3.8753333 -4.4586854 19.390833 7.0899067 -6.3690906 -2.5043695 1.589931 3.8852286 8.221479 -0.55529726 0.24392536 -4.740655 12.337244 7.537777 -12.694348 -7.071397 6.5175915 3.3332238 -9.706953 1.1952592 7.657139 4.596089 -3.555839 2.161793 2.66974 3.68129 11.571983 3.1783633 1.0420829 -2.9370282 -3.0536575 -2.2490234 5.187633 3.0561752 0.94776005 -0.17875263 -1.496259 -11.265483 4.7925963 9.221802 5.9866705 2.1253138 3.5975766 -0.6793569 6.828397 6.591046 -0.63207185 2.6958842 -0.006501265 0.5442339 1.9954106 7.35046 -2.3233836 1.4907193 -1.5386629 -4.915068 1.4770993 -11.306152 -9.555548 0.67525035 -10.522911 -2.1978655 2.9283094 0.32064456 -1.4129539 1.4297107 3.3253312 10.418764 0.5806723 -0.3834249 1.7462419 1.9365646 1.5489519 2.7037787 -3.404869 -1.7327212 0.08790147 -5.253249 -2.8285193 0.20162363 1.9612712 -3.1322055 4.239454 -2.5766175 -8.695313 1.176271 5.03233 7.8356285 5.317286 2.6926985 -6.037311 0.96357256 6.3366857 -8.363776 -0.8594084 -3.8062813 0.20814654 -3.4482393 -4.272092 2.8058534 -3.986929 -3.650929 -1.9817283 2.5175607 5.2677865 6.210991 1.1346369 -3.955343 -0.02024927 7.334998 20.258987 -3.910961 4.007892 1.5784249 -0.13269414 -1.1813076 -10.861963 -8.905226 -4.8188157 12.484895 9.839807 -5.9021916 2.446217 -3.3319845 9.360544 0.6184317 8.505713 -1.1261344 14.74053 -7.3028674 1.321098 -12.023457 -0.27064937 0.55122083 2.3082333 6.0739064	Darunavir is an N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. It has a role as a HIV protease inhibitor and an antiviral drug. It is a furofuran, a carbamate ester and a sulfonamide.
231352	3.8479598 7.10304 -2.4287796 -2.1603556 -6.8110495 -8.871152 -5.5040274 -1.4062438 4.356639 10.133523 8.48266 -5.843786 -2.5244775 10.452516 2.3199227 2.2263558 12.467081 -2.9879231 -13.790109 6.974617 -5.4296045 -13.385238 -9.15341 0.19789124 -8.666307 0.8655435 0.18411231 14.528298 0.41407827 -7.416032 -0.4265053 -0.24244472 -0.88115555 7.039153 9.649119 1.319526 -1.5961437 7.4542713 -4.9485292 0.84015673 -7.512393 6.2804594 11.324618 -4.4727015 -1.4027201 -2.403227 1.4155122 -1.8226436 -4.016927 5.76151 7.523058 -6.243328 5.176978 -0.09107497 4.8873625 7.525319 -1.0053005 5.988153 -3.2221854 -0.57949966 7.276179 -4.962406 -4.1514835 11.705296 -4.732057 -1.8877528 4.6205673 5.0143647 2.8369768 -2.9894676 -4.323242 3.1657345 -8.183551 1.4490236 5.6661544 -5.176409 -3.985429 10.039645 5.335461 5.6412225 -3.6694584 -3.9947844 -1.4414748 7.519852 2.2313192 -7.7479615 5.3184996 -1.7298957 14.052461 -4.628109 3.3408928 -1.1036146 -2.9711359 3.3214784 -4.576623 6.8081207 2.5843592 0.6524267 -4.242029 -4.0619125 1.8841596 -9.5295925 -9.439201 -1.5206702 5.422048 3.8571203 -6.8857875 -9.753891 -5.589687 10.70633 -10.0366745 2.1283348 3.798321 -1.1052371 9.936163 -5.451025 -1.5841092 0.17933425 4.839793 6.9207478 2.7280161 2.43382 -6.332249 -3.9752872 8.293262 -12.59689 10.575521 6.6201773 -3.7293298 10.977367 4.3848867 2.868228 -12.646909 4.415738 12.47449 5.9690557 6.0222063 3.3404336 11.408795 9.444803 -6.0169215 0.43607175 -1.2878883 4.645479 3.3020182 -9.581558 -7.8421226 5.583194 -4.5927367 -0.08003785 -2.6625936 -1.6580522 -8.784391 1.4867465 3.8900783 -0.1885418 9.375486 5.4581456 7.295088 -4.0932136 -7.640051 2.4940896 -7.8782 -4.1043024 -10.723863 -3.1987991 12.878068 2.9758363 -11.526887 -2.4871387 2.3514216 5.996285 3.6241057 2.0275817 -1.6552275 -4.358501 5.030117 10.023357 -2.9114678 3.2586205 -3.0378067 5.7010617 -11.876625 -0.42083678 5.366659 0.28775293 -6.465742 3.456114 1.4233598 1.3266126 9.466509 7.343771 6.6437554 -6.413763 3.6754887 1.2943344 10.915191 0.09626339 0.025634265 3.127441 0.602106 -0.7656245 4.747754 8.398984 6.0621734 6.0922837 4.8129444 0.100655794 3.9798856 8.216796 0.2657796 0.10750328 -4.3661313 -6.8159404 4.5179286 2.7461617 -1.2518319 -3.1699517 0.35757366 3.1216428 3.4659634 -4.4211497 -4.993812 1.8024797 -2.6357915 -7.600057 -1.4028406 3.0990925 2.0667975 3.2885323 2.550609 2.7632992 3.793567 -4.1511974 1.2331214 5.7191443 3.7888541 -0.7078909 -3.8095422 -10.406638 -4.6996064 1.374555 -5.5278587 4.700011 -5.4126773 -5.2864566 0.910987 6.046668 -2.725815 -5.9742146 4.0073075 1.1923515 -3.7931206 1.7106727 -1.1149687 6.1982684 3.7640727 -2.774475 3.2514067 2.597063 -6.9180703 -0.334514 -4.0975533 0.6439403 -5.174837 -5.114149 1.6941146 -2.39237 3.5603125 -4.357485 0.23574297 -0.08445621 -2.8334832 9.145621 10.491363 -0.5794966 -3.2934582 -1.72265 -1.8731991 -5.6284003 -10.788216 -4.5447636 -0.96084666 2.133172 1.048631 -7.4077044 -8.936307 -1.1772504 8.925677 4.2330294 3.8010416 -2.946397 15.084917 1.5050484 -2.953104 -12.3794775 3.2055745 -1.6205231 3.6435673 7.011221	6alpha-fluoro-17-hydroxycorticosterone 21-acetate is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo groups at positions 3 and 20, hydroxy groups at positions 11 and 17 and a fluoro group at position 6. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
91972223	10.339161 10.518182 4.957535 -21.48207 9.298232 -12.074593 -9.220515 20.416946 -18.846188 11.996535 15.064014 -33.68455 -0.03458661 -9.839446 -9.019781 -10.36562 -9.025265 19.001822 -27.222168 -4.638618 -20.560808 -13.92435 -3.8584118 -45.246876 -8.580326 35.39649 1.5875926 29.952772 -17.547386 -16.976591 5.625701 -17.014952 -3.6059725 17.657791 22.286255 14.36487 -23.721872 47.888683 -11.990643 23.879072 -10.926238 -33.91339 0.8124331 -3.731956 -31.678135 -1.8489907 -10.718147 10.203044 -1.5054078 22.022615 20.954042 9.958624 18.961466 17.244184 16.946709 -24.307577 6.2795005 -2.7169497 1.7070572 -8.360718 -6.820376 -36.440453 2.0436585 43.186672 24.565329 -3.3098712 -4.0923796 -2.9979057 9.872888 -11.3788805 -3.3143554 -7.646288 -13.724997 19.27092 -3.6531343 -1.1663542 -1.0458367 19.122738 3.9681153 2.92381 -23.827728 -7.3043203 2.4331338 23.443192 7.1010795 -2.5053384 15.05611 8.643779 40.32673 -21.597267 11.9439945 24.909142 19.875006 -8.514313 0.4696008 -2.1431408 0.8160518 -0.9134458 16.918089 25.760061 18.217241 16.804014 -19.131721 -1.1451956 -25.299837 19.842258 4.8272953 6.0060186 12.396063 34.98159 -15.021324 19.692759 -24.512295 -4.165904 9.782252 -6.0230904 -0.78347826 11.830428 22.587883 33.242 38.59087 16.005272 -28.329502 -1.7863921 11.57137 -48.705875 23.671661 35.341034 4.328907 19.297308 40.001995 -25.409216 -13.789958 13.773565 22.809258 -8.52143 22.418232 12.234915 42.92565 -5.3585396 -24.463 3.7350228 3.4786818 18.072052 34.637077 -44.20492 -16.616282 36.5097 -24.80251 5.5866694 9.512071 0.5368461 -21.942024 6.018875 -18.521923 11.9733095 22.687222 33.16442 47.38712 0.22769476 -33.473362 7.6469398 -21.440073 -27.08936 23.256441 4.6693773 18.113003 32.190697 -14.391977 25.227764 10.728228 28.392572 -6.690029 2.0234249 -9.720624 -4.0450583 40.70695 19.440426 -42.623177 -45.441853 4.2520747 6.8750796 -15.096999 4.0606775 25.881437 13.322958 -4.0891085 0.17322275 21.673525 32.823097 6.7751317 42.654366 -12.485918 -1.6917443 -4.4109225 7.64088 -1.7331228 25.042929 19.053787 5.9546266 -23.29008 -3.6556287 12.698901 11.746666 8.144532 -29.828957 2.4778228 1.9936935 -2.002685 1.502177 -12.0189085 -5.3273892 18.563152 -32.445206 1.0150862 -4.2586336 -25.710138 -7.3720083 25.506874 -15.403223 -9.255209 14.351162 -17.749714 15.295282 -60.568672 3.964363 -19.026022 -1.7568924 -23.753231 27.548788 -1.4334071 4.0743527 -19.738209 -12.048448 0.9799179 0.7198198 38.50014 3.0747364 -11.850626 5.720746 -5.182592 -14.750954 8.776777 -6.370127 11.497902 12.165128 9.651238 -8.412778 -12.134877 22.997795 21.016571 -3.1936016 -6.876738 13.301437 3.9202383 -7.215655 19.923763 -29.828556 -26.9365 -14.225533 3.6275742 -19.546555 -1.7460171 -13.928015 16.008776 -0.079293266 0.4377516 -27.20364 27.620678 -10.611127 -20.602911 -14.393912 1.3930073 5.7445374 4.0032415 34.165874 -13.871259 -18.658997 21.958471 -17.520296 -17.839228 -9.535273 -11.658554 -10.278961 29.664108 8.694335 2.5870173 -2.4577284 23.888683 19.941689 24.648672 5.9339194 22.001463 -0.19276974 10.082917 -26.741241 21.748411 -4.8471513 15.361552 20.203913	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate is a C76 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid.
127601	6.6725497 5.4917436 -1.7529404 -3.239233 -4.2078004 -7.713083 -3.8476794 1.0880669 1.8394246 9.234068 5.3722 -7.9209156 -2.2404637 8.940282 1.0814351 1.35273 10.018453 -3.5637882 -10.8225155 6.6253433 -8.049363 -9.333308 -8.719118 -2.9968755 -9.998678 3.9306452 3.059054 15.963382 -1.3295181 -7.37006 0.8691893 2.4456692 -1.5007777 8.220517 12.355645 0.12770422 -2.6454306 5.729224 -5.6726904 1.872608 -7.615925 1.124183 10.372327 0.09207411 -4.192135 -1.8629014 2.9833167 0.114325464 -1.9044805 7.252588 5.1132197 -4.0675173 6.4754586 -1.1696798 3.8885865 5.3152485 0.5317082 7.2522974 -1.1199741 -1.2010648 6.7190366 -8.690523 -1.4645549 12.338298 -5.035001 -2.887919 3.1584392 4.972836 3.0796719 -5.8409615 -4.8093953 4.225723 -7.4454675 0.65823245 3.880937 -6.566396 -4.4191375 9.100368 3.789435 3.9213815 -4.228361 -2.9491158 -1.7586637 8.742573 2.9212646 -8.308568 5.7646585 -3.460404 12.82647 -5.0941024 4.5682077 -1.1044223 -2.8429027 2.7625365 -2.981701 5.2206693 -0.65177387 0.5418589 -3.9758785 -3.0414324 2.1703691 -7.535152 -9.874495 0.061165087 6.222916 5.2223177 -9.598736 -6.246883 -6.181348 9.226772 -9.5084505 2.7260802 5.6191816 -0.71578026 7.1610384 -7.465321 -0.5568697 1.4481621 6.584293 8.56219 4.5230885 3.51855 -5.8835063 -2.5167432 6.4522014 -11.783305 10.898997 5.42323 -6.898179 7.38717 4.5451117 2.108341 -10.834337 3.047323 8.974426 1.2834183 6.4724545 3.8166099 10.908756 7.577901 -7.2687054 1.8602285 1.8979183 5.5283394 2.9256394 -5.434888 -8.225955 7.6442876 -6.210577 1.344049 -2.304821 -1.4662902 -7.971197 2.3118656 4.881368 -2.2627063 8.8860655 6.147285 9.136481 -3.460931 -10.760352 1.3482363 -7.665363 -4.5236945 -12.007327 -3.3987033 11.705197 3.7345386 -6.8911395 -2.8477056 -1.0413651 4.7882385 2.1459842 2.3712718 -3.3404038 -3.100355 3.120819 11.359115 -3.713526 0.91330224 -2.792933 5.5308795 -7.6947193 1.4115112 6.0648637 1.0208902 -0.31777942 -3.011345 3.5557544 4.581554 8.903484 8.581489 5.0223217 -7.3439646 2.080714 4.591352 6.9925385 2.0940306 3.655261 4.2461 3.5192077 2.6624556 7.0431356 8.130531 4.944811 4.4349036 3.283013 -0.40428162 2.4368145 6.6777377 1.5195353 -1.965064 -7.009262 -6.5685797 1.8856486 3.1697521 0.73755264 -4.861392 0.26609817 -1.0381303 3.8556762 -5.6422286 -4.649106 2.6003332 -1.353821 -7.9505625 -6.6734285 2.4996266 -1.332853 7.174323 0.9666088 -1.8128341 2.9611366 0.6681298 1.8034285 3.7602592 6.5364943 0.8810217 -1.6713804 -8.778645 -6.7384677 -1.339241 -3.9076087 2.8908246 -3.8857374 -0.5713542 -1.8272971 4.405866 -3.5228841 -5.8910236 5.5146427 0.94099575 -3.8282046 3.956055 0.6378705 8.211282 6.415138 -5.7790318 -1.251657 3.1355755 -6.008938 0.536868 -4.2532363 0.5496433 -4.1928816 -2.8956182 3.0878317 -3.5935378 6.837261 -1.3998694 -2.88107 -1.8738966 -2.397228 5.20722 9.85728 1.0968024 -1.5947995 -3.9882934 -2.308326 -6.829734 -8.002413 -3.5053954 2.618929 -0.5252305 1.5096474 -9.448252 -12.096368 -3.1094985 11.099896 3.7717812 3.49014 -3.1678247 14.1412525 -0.66498315 -4.4539466 -13.670551 1.4014754 -2.8502138 3.8039103 5.624832	Isoursodeoxycholic acid is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has a role as a human metabolite. It is a conjugate acid of an isoursodeoxycholate.
10914066	-2.3362603 5.2500367 1.3430464 -1.945118 0.4142993 -12.743079 -1.3537483 1.7697673 5.204774 1.5923378 1.691538 -5.9323893 -3.9450889 6.8196473 4.8639665 -0.86444026 4.0226674 -3.416277 -15.310997 7.519108 -4.3256903 -8.931093 -4.0202713 -6.703169 -3.0258431 0.3877091 0.6364625 5.0787435 -0.83430076 -4.082096 0.6181965 -0.89379126 3.6109188 6.0431433 7.421881 2.7511487 -1.3335809 5.557748 1.5070883 0.3425702 -6.787431 2.9250011 -0.5839055 -2.4099188 -1.1619084 -0.21301161 2.765931 1.8242188 -0.39382523 11.492891 6.1629043 -0.915753 4.703975 2.018598 5.5259237 0.43194854 -4.2482767 1.5839655 -2.3205855 -1.2524269 0.36687332 -4.195425 -0.8282625 2.7239468 -3.5229776 0.22291459 1.8776821 2.322721 -1.759409 -1.3807579 2.1442792 2.8263657 -4.147553 2.238044 -1.2711946 -4.565167 -9.743344 8.01087 2.6509373 3.9851747 -2.0693705 -5.7803516 -1.8744131 0.961558 2.2509344 -1.7271763 2.7265222 0.8204579 6.377489 -3.0392802 -0.9143985 -3.4313393 -0.3941829 2.0377223 0.92428946 -2.0532126 4.7191415 1.0165188 -3.5559518 -1.4363636 3.2791839 -2.7380645 -8.916237 -1.0950519 6.3092213 2.3373666 -1.0744444 -0.9701698 1.4616133 1.4288394 -3.7960985 1.0507709 0.67635244 -1.9462234 9.021408 -5.7730722 -0.7332626 2.295811 5.3978014 6.144724 5.523895 0.91741824 -7.8712587 -2.9298553 5.295708 -10.285015 8.686124 5.923996 -6.835255 3.310051 1.1527485 2.6708174 -8.495523 6.0937843 13.016338 4.971607 1.5472556 -3.5950828 8.723406 8.615755 -4.9339066 -0.4587354 0.8324356 3.0891612 14.489644 -7.0783176 -4.76093 6.8562903 -7.402515 2.5825033 8.11106 -0.731485 -9.812089 2.2909472 -0.9681495 4.044231 10.799554 3.9883437 8.239416 -5.3639164 -8.557856 0.122814834 -4.0771213 -1.3642627 5.693131 -3.2575336 17.379768 4.7197986 -5.759443 -1.7291479 3.3058326 4.3922253 6.9093547 -2.4452224 0.22054498 0.12320916 7.5380907 5.738766 -3.1551437 0.7486439 -1.7570592 -0.5525849 -8.772141 -0.87366635 2.4837935 -2.3737965 -1.4077754 -2.8821082 0.15084226 0.020241506 6.0295544 1.544661 1.6323317 2.8012688 -3.6364648 2.6418874 2.761767 -0.016056538 0.08901364 -0.53095657 0.0073114857 -3.8879113 2.9847534 7.207646 1.2082297 -0.74577326 -1.1459854 -0.8635436 2.840363 5.2312074 -0.06460814 1.9784633 -3.3298342 -1.6356722 1.2598605 3.2976234 -2.9589968 1.1892908 3.3980122 -5.2252026 -0.173235 -3.3823767 -4.0325685 3.6347122 -5.102996 -4.5790215 -1.6532395 1.1840199 2.6217117 -0.6335421 1.7730079 5.6441774 1.248549 -0.41913217 -3.120432 0.07228103 4.028934 0.057020828 -5.7766304 -3.1353424 -1.5893462 -3.3257349 -2.3423104 0.22527727 3.8725097 -1.1326566 2.031668 -2.6928434 -2.6539695 0.27450684 3.047595 4.189935 -1.8275083 2.189665 1.1430026 3.681007 1.5831347 -9.244535 -1.8848144 -1.1015785 -4.0805893 -4.721822 -1.1742164 1.2310027 -3.1213565 -2.5209637 3.4830222 2.0037491 3.9885178 0.808063 2.0058665 0.0039447993 0.73007214 5.9147243 10.65561 4.9362297 1.1637788 -0.9725043 2.9068701 1.8401307 -2.8855999 -4.5770736 -0.91694635 1.8675203 6.306767 -5.9231396 -0.7121914 -2.611023 7.6795774 2.073875 2.8915465 -2.217816 10.642747 -1.5188671 2.5690787 -8.225697 0.9379064 -2.7266207 5.0295115 4.269544	2,5-dihydroxybenzoic acid 5-O-beta-D-glucoside is a monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has a role as a Brassica napus metabolite. It is a beta-D-glucoside and a monohydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid.
46878548	-1.6316599 6.8913684 1.4598355 -6.332417 -1.7121089 -9.614141 -2.6895645 4.577501 -4.3427773 3.0283704 6.6291537 -8.480061 -0.44142067 -0.2763575 -0.9206883 -2.3106756 -0.20210704 -0.9064065 -11.988381 4.634606 -8.334365 -8.351055 -4.0780888 -8.924582 -4.13235 4.9441633 4.835917 5.7131395 -3.6560044 -8.083107 0.24570656 -5.409425 -0.92005867 6.23426 6.1818457 8.151713 -1.901686 7.7851562 -2.8337004 8.274189 -4.8858094 -3.8548 -1.3444024 -1.2109272 -7.18478 1.9867218 0.637759 2.9306874 -3.6020257 8.018172 6.683231 2.7796812 2.9233844 3.2837176 5.6458254 -0.82169425 3.1779642 3.5529451 -1.2890322 -2.555993 -0.24077556 -5.7236533 6.263817 7.0062456 -2.6696467 2.1050656 5.0876527 2.4457788 -0.42916358 -0.46885937 2.574798 5.5359597 -5.1040673 2.3577604 -4.1984253 -0.5469128 -4.5658703 1.9014248 1.4732366 5.262134 -8.115087 -5.429599 -0.6790167 5.016812 3.5011783 -5.960802 1.376363 4.0856657 8.67327 -0.20894608 -0.53811425 -1.1279273 1.1172355 3.8000073 1.1548483 3.310758 0.2728638 -0.7881013 -3.1843414 2.436567 4.7876124 2.0648398 -6.2032514 -5.4690905 -0.8443029 -3.0091112 -4.9995255 4.575461 0.76764816 3.6656728 -5.2568016 -4.12984 -5.927668 -0.77649504 2.8227878 -3.4884975 -2.1110518 4.9723744 2.7102535 7.324202 4.789876 3.184302 -6.717605 -1.4342331 2.0310395 -6.760846 8.466302 9.519028 -3.7424686 2.426575 7.612974 1.7466222 -5.9232383 5.337099 7.325495 -2.8795354 -1.8981408 -1.4755147 14.114762 0.33506456 -3.216433 -1.6320217 1.5417124 7.320011 9.545812 -11.406971 -2.606237 6.3823004 -4.5486665 0.78097165 2.924947 -0.24833032 -7.125487 2.7540286 0.77528286 1.4169382 8.482126 5.1959743 8.274828 -2.3856504 -8.773548 1.4056481 -3.2330387 -5.5784073 4.171825 -1.882978 9.40364 2.9273372 -3.9274023 2.2719421 -1.2935075 6.6008964 2.4963326 -1.4029868 -2.8929486 -0.7949046 12.51753 9.571614 -8.908589 -11.822053 1.8694879 -2.8737535 -7.344971 3.8185575 4.8221245 1.9987867 -0.6905741 -0.47332865 5.2978935 4.5227737 5.409446 7.96456 1.1818736 -2.2520816 -0.5042583 3.0897894 3.4578385 3.3042517 1.3938526 -1.7577934 -4.0628333 -0.25138542 4.1134505 4.560149 2.576321 -2.7297437 0.66811186 2.229332 3.931114 2.2506049 3.077638 -0.35556614 1.2298573 -2.1262581 0.68776834 2.0361738 -5.9389367 -0.9136828 5.926117 -2.9265993 -1.6257839 4.6013494 -3.0017087 5.147578 -9.619155 0.5892758 -3.919252 4.221615 -5.900401 5.9815335 -0.72573817 2.2695634 -5.443225 -1.1933106 3.532737 -2.682861 3.9996207 -0.71337175 -4.3851933 -1.4732591 0.06828035 -0.4617685 1.2353796 -1.9325302 6.6936183 -0.037471235 -2.353897 -1.995251 -3.901503 4.2646465 8.07086 3.0706866 0.16156472 5.378449 -1.4267323 -3.558799 5.889288 -4.878186 -0.6424726 1.6447684 2.5730717 -6.5590053 -0.72238916 -2.7678528 0.70277214 1.4924232 5.6445932 0.817877 7.605111 -5.08537 -0.008348025 -0.8581859 -1.153821 1.90422 8.079792 5.755903 -1.6239604 -3.332213 1.3781497 -0.3586344 -5.173247 0.45568764 -0.2877043 1.5844069 10.176035 -0.7970166 -1.5229545 1.5646574 6.6747136 2.2741406 7.573734 -2.08327 7.396193 -5.5820174 -1.692839 -7.835981 -1.0418284 0.4331807 5.9876804 3.6848452	N(alpha)-formyl-N(epsilon)-fructosyllysine is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of N(alpha)-formyl-L-lysine. It is a glyco-amino acid, a fructosamine and a member of formamides.
25245616	3.7180107 5.78264 -0.32252115 -2.6428845 1.0586557 -2.3981528 -1.9999166 4.2355385 0.24853426 2.411821 3.0348005 -2.8972986 0.13631424 5.9363685 0.5656809 -3.6110997 0.5474817 0.87609816 -4.79147 2.547478 -3.8309822 -3.4593906 -3.8881578 -2.4606614 -4.550227 1.5481448 -0.7835214 3.0733676 -2.726298 -2.7412305 -0.78940445 1.0081115 1.0552738 2.8307338 3.8684683 2.684844 1.2702755 3.3958087 -1.9646429 -0.7826275 -2.5230744 -0.31512356 -0.33977774 -1.9860218 -3.347519 1.6645893 5.150923 -3.3023694 -0.5257167 -2.188147 4.746036 -1.4915111 3.4178705 2.2013187 2.3038487 -1.3414079 0.49868864 -3.3525434 -3.306659 -2.7840157 0.8620408 -3.2757173 1.6089897 3.3460348 0.08316353 1.3758062 -0.551678 -0.16751552 0.77658796 -0.3464526 0.7126646 2.4284408 -4.685809 -1.7193568 -1.8200577 -0.06020023 -5.3145814 1.9596194 2.8935308 2.4517014 -0.1504624 -3.0845015 0.87051934 -0.54324365 -1.8060522 1.4813154 3.9137132 2.329249 4.9414134 -1.1346229 -4.2477417 -0.51783323 1.1528918 -1.060819 -2.6588686 1.8622627 4.442483 -0.324912 1.4200672 1.4297571 2.8781924 -1.5628319 -2.5304163 -1.6417072 -1.9527735 -1.2821913 1.1142592 -2.3417816 2.6272287 3.3775177 -3.4321737 -1.0255454 -3.6404 -1.0719786 3.8218894 0.37059033 1.6063797 -1.6619442 1.2990631 3.2621484 6.0708885 -1.7963909 -6.8608575 0.75343907 3.105261 -5.9478955 6.7252326 2.3364146 1.2788455 4.056145 3.6709964 -0.18521406 -4.6609445 2.391279 6.1948576 0.65809727 3.4725764 -0.85189104 5.1470494 3.5510073 -1.6376067 0.7735827 -1.4973122 2.3992078 4.855001 -5.5588236 -0.36184588 6.0640907 -5.3930807 1.9348544 3.977819 0.1851069 -5.9932394 -1.2939342 -1.0979681 0.24408627 3.3458557 4.4606953 3.648313 -3.8521845 -1.0696982 1.918642 -5.799685 -2.0778239 2.3137002 -3.656845 4.1272144 1.8864537 -1.7082406 0.8783077 2.3702176 1.8394887 3.8193913 -1.4256904 -0.45930684 -2.5185854 4.655381 1.7843417 2.1319802 -1.6532321 1.2339095 0.81873095 -1.4959127 -3.357713 1.9310539 -0.8145288 -0.4641431 1.4049104 0.5743489 -0.41216773 5.4334917 3.951317 0.41382495 -0.7659819 -2.8944497 -1.9297296 -0.45734563 -1.2778397 -2.1487887 -1.2512416 -2.5294523 -3.6204915 3.3357031 3.8013394 0.5223155 2.146356 -0.07148309 -0.23906547 4.6614213 3.637349 0.17751151 1.41173 1.1669242 1.8116343 -0.435054 1.3827014 0.3468749 3.5413408 2.8095393 0.018078327 -0.92997473 -4.2731624 -2.9497085 0.18927372 -4.166025 -3.1678753 2.3794656 -2.314606 -0.114821404 -3.0160258 -0.51246226 3.9148529 0.260939 -2.0196552 0.7736408 -0.43334812 2.3480408 -1.4724269 1.9212182 0.43186605 2.3476198 -2.272946 -0.8678603 -2.3462672 3.4956214 0.16741431 1.5948853 1.1534252 1.1189895 0.3133719 1.065241 1.5292944 2.5112631 -0.87767017 -1.1661178 0.68906754 1.3276237 -3.3213148 -0.1295593 -3.4023023 0.36122063 -0.9183489 -1.5374813 0.81595665 1.9289949 -0.3780634 -0.8902702 0.29060933 0.036622707 0.6885685 -0.7162341 2.9356241 4.653356 -1.1750823 4.7405176 -0.43230438 1.7505416 -2.9733996 -0.65608567 0.72826356 1.583307 -3.1691637 -3.60076 0.19100508 2.2568138 -3.0230358 2.3284662 -1.0254238 -0.043328784 -1.314149 2.9617639 1.0932149 1.6100441 -2.0865483 1.6128592 -3.0371778 -2.5613854 3.910617 1.0266068 1.7695884	4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-methyl-5-(2-phosphonooxyethyl)thiazole; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-methyl-5-(2-phosphonooxyethyl)thiazole.
443629	-2.5664837 10.627654 4.3353 -1.9644141 0.31052682 -19.78042 -1.2531178 -0.17548299 10.715435 6.734286 -1.5242422 -6.4206395 -10.090487 11.666223 5.2715797 -0.27915704 7.499741 -7.7951174 -25.963171 13.396116 -7.222254 -17.163383 -11.753604 -6.5382023 -10.593563 5.0336523 3.3581743 7.611249 2.5376446 -6.0345206 3.057422 -2.1844137 3.4729826 9.808345 19.44138 0.69266796 -4.5994425 10.185195 0.5753696 0.5373358 -13.635172 1.2743977 -0.2583034 1.578235 -2.6296377 0.18244794 0.38169068 6.4351645 -1.7708184 22.841278 8.313108 -4.3146744 11.176801 -1.243381 15.109143 0.5427475 -4.7695723 9.7491045 -4.4777117 -2.3429415 4.353319 -9.120446 0.90696603 7.4106617 -5.0730324 -0.99531496 2.608606 6.3610497 -3.346323 -9.869588 0.083856925 6.7165 -8.748624 3.5113182 0.98878574 -7.6676507 -15.103751 13.315478 -0.060780942 2.1918902 -7.8813915 -8.026621 -3.2341418 2.709044 4.484146 -2.2834907 12.149236 0.96656096 10.7224045 -5.2474794 0.5513033 -0.7182823 -0.091358215 1.821003 -1.2382977 -3.7825131 7.260277 5.30024 -1.656936 -4.884952 10.424288 -1.3221332 -16.042871 -0.7206585 12.731829 3.4526286 -0.74251664 3.5272467 0.99989736 4.2219977 -8.083624 4.678678 5.827364 -3.9605093 16.499723 -12.352772 -3.115924 5.773452 10.782735 8.942388 10.373793 2.6597707 -14.38623 -3.8725138 5.8174024 -19.419806 16.440783 8.794156 -13.570028 9.496088 2.0041614 6.336597 -13.038131 14.282205 24.21776 6.1135564 8.033709 -4.444369 17.426233 14.928208 -9.222631 1.4949765 4.74439 3.4274526 22.27251 -7.4122763 -9.29495 16.359915 -14.867602 4.3809977 11.487059 3.000878 -12.860976 3.387935 -0.29432857 4.8333945 22.233414 9.095056 19.288607 -6.160911 -19.000563 2.1865513 -8.987171 -1.6259385 4.6156282 -3.3711877 29.853827 6.316216 -11.416385 -0.7354847 7.5738854 10.74023 9.022967 -3.0145867 -2.7899628 0.7597762 10.580677 13.036129 -3.1174276 0.63613516 -10.184992 1.6349307 -11.053715 0.46419132 1.7412091 -7.255289 5.4543467 -8.549021 2.6463754 -1.2967192 7.56433 6.626186 2.063233 6.576415 0.0012282804 9.041605 2.0149882 0.9340288 2.1245766 2.7101505 3.390245 -3.006767 6.741378 13.580865 5.3311405 -0.037258983 -1.8869911 0.9819513 1.8782153 10.438616 4.1355424 0.4253015 -6.936238 -4.4145045 -5.3804936 7.309951 -3.8707888 1.5925833 5.234715 -9.038821 -1.8278883 -4.7243767 -0.62420577 11.0609665 -3.498125 -12.15156 -9.487941 2.2822762 4.650429 1.3158015 1.3637516 1.5451535 3.9280093 3.1431935 -3.5606768 0.22893968 10.8822365 0.030936742 -11.5717325 -5.1471696 -6.5723996 -4.165553 -2.990365 -0.55402863 9.890822 1.9191773 -0.31118336 -5.488818 -1.8464527 -3.299277 4.5123014 3.9430017 -7.2984953 7.84242 8.400733 7.458571 1.7892164 -16.663319 -6.911605 5.469006 -9.491567 -5.8567667 1.235835 -0.6253671 -0.5495584 -4.2143707 8.140157 3.3965316 8.891697 -0.8998552 0.04013352 1.6211617 -1.6192361 0.7314475 16.258316 13.582365 -0.59673524 -6.912519 7.0765452 5.44167 -0.16627482 -4.882266 1.5425671 -0.33052847 11.123105 -11.645337 -7.5337195 -4.60241 12.084391 5.7207355 1.1734972 -7.1648207 19.833166 -0.5288999 3.247089 -16.723122 1.2344195 -5.132504 9.005414 5.3985124	Validamycin A is a member of the class of validamycins that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which the hydroxy group at position 1 has been converted to its beta-D-glucoside and in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It is the major validamycin produced by Streptomyces hygroscopicus. It has a role as an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor, an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor and an antifungal agrochemical. It is a member of validamycins, a secondary amino compound, a polyol and an antibiotic fungicide. It is a conjugate base of a validamycin A(1+).
25245732	2.5421104 3.4781737 2.5946848 -4.746495 1.4078606 -5.107197 -1.3069514 5.420814 -1.8903474 3.4661283 2.5261996 -7.7149343 -1.745881 -2.1024547 -1.7811528 -5.4090276 -1.3785195 3.0502722 -8.786559 0.28597426 -5.226485 -5.407414 -3.7684662 -10.757208 -2.9716854 8.291879 1.2606326 7.6847363 -3.8348143 -5.9569216 0.10821077 -4.6957316 0.16771005 5.473003 6.940963 2.7150688 -5.503424 12.345121 -1.8887966 5.8045692 -4.0395517 -5.5840936 1.3709419 -0.42441988 -8.346985 0.87944794 -2.1801453 3.1915545 -0.57278347 6.8868647 5.226352 2.004317 5.630161 5.007 4.978949 -4.6395984 1.4687634 -1.088338 -0.17435408 -2.0949748 0.017648757 -8.1089525 0.45657232 8.435761 3.9942312 -1.3919756 0.39094037 0.080742605 3.0691986 -3.811399 0.37630403 0.0042740554 -4.348848 3.9505258 -1.6283597 -1.5896043 -2.1903493 5.5760326 -0.20452994 0.71339977 -5.290621 -4.0036817 -0.963841 4.1370354 2.3583012 0.27346572 3.7057714 3.5027382 8.014197 -4.930475 1.1072394 6.2599654 4.3230486 -1.2265806 -0.37213266 -1.6355584 2.1623917 0.05148358 2.9700742 4.8381524 4.538601 2.7000992 -6.3881183 -0.70018953 -6.033923 4.6482205 1.9244533 0.7582818 4.1266503 7.5196166 -3.881533 5.4646125 -5.6746287 -1.8580327 3.6532245 -2.1846051 0.019692719 1.5632472 5.031679 9.091453 10.11277 3.0781069 -7.8154144 -1.057533 2.662415 -12.855911 7.4094777 8.308027 -0.2143179 5.1715856 8.931259 -5.946252 -4.5976796 4.869578 7.99397 -0.59218115 5.2909937 2.4962227 12.562435 1.2776072 -6.228649 0.824258 0.8806406 6.0510645 10.701311 -11.120991 -4.9899955 10.528819 -6.8796153 2.239174 3.8471792 0.49883988 -6.558127 1.1184222 -4.39459 4.2856097 7.5285745 9.17069 13.206908 -0.91900504 -11.012169 1.4653411 -5.563917 -6.698879 6.266095 -0.69954836 7.711308 7.932059 -4.4814563 6.216572 3.1740904 6.3086457 0.58241403 -0.09540588 -2.8731966 -0.8332727 10.558309 5.959448 -7.7552857 -10.081869 0.5673405 1.4382721 -4.9588284 0.88024235 5.2554345 2.7010775 -0.86982745 -0.24403796 4.522376 6.887925 3.3660765 10.535404 -2.944241 1.7618151 -2.2315612 3.2604718 0.08298105 5.71169 4.2069864 1.1346709 -6.96255 -1.6829119 3.646707 6.1387568 1.7731091 -7.135102 0.09518076 0.3549788 -0.47744033 1.5163325 -2.621625 -1.261549 2.3991227 -8.529574 0.3063238 -1.0320314 -6.6045504 -2.299964 6.609985 -3.6063964 -2.0932934 3.1797144 -4.5231 5.669423 -14.144985 -0.55669594 -4.7658854 0.50817823 -4.355832 5.6619678 -0.7917042 1.1618043 -4.1315417 -3.0901191 -0.08138615 0.55878425 11.173302 0.042639256 -4.0659566 -0.11072299 -0.1217902 -3.5267425 0.52785915 -1.9559261 4.1643076 2.4931004 2.9985936 -1.930061 -3.0638494 4.745597 6.3892703 0.29814053 -2.4772484 2.9662807 1.8450091 -0.1657457 5.5696354 -8.68821 -7.38223 -5.1798387 0.26826975 -6.655985 0.6707872 -2.2175603 3.79807 -0.40523463 1.4780154 -5.01593 7.272946 -2.827944 -5.263996 -1.0928905 3.6062977 2.2960439 3.5779498 9.863905 -1.528948 -5.2077384 4.1450133 -3.003469 -3.9648268 -1.9357706 -2.0208216 -3.7231085 7.888373 -0.15218061 -0.21572778 -1.358057 7.8814507 4.353044 7.804314 1.6895247 6.826145 0.4136601 3.4366858 -7.4566383 4.3709536 -0.6276016 4.960913 6.0594025	9,10-epoxy-18-hydroxyoctadecanoate is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxy-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from an octadecanoate. It is a conjugate base of a 9,10-epoxy-18-hydroxyoctadecanoic acid.
72205182	4.829734 9.661848 1.0647845 -6.2586684 -2.6413996 -6.132091 -6.9929643 2.4336886 -10.824261 7.9604387 12.614967 -6.965303 5.4175124 2.9779572 2.4754717 -4.3115096 6.3573213 6.077783 -13.998427 3.6102817 -1.6839194 -3.2254653 0.2597493 -10.049955 -6.4165354 5.399585 4.262897 12.733757 -6.0863094 -7.071746 -0.53095585 -5.101211 -4.1164217 5.38466 14.454035 8.67181 0.17991714 8.2973 -0.39621124 5.7041073 2.2596507 -8.238178 -1.4228256 -0.77989984 -9.026007 4.1166444 -0.37956935 1.8016042 -3.128362 3.3358474 8.248556 6.678031 6.9934807 6.5567093 1.3683734 -5.4954977 -2.283342 1.405997 1.7166392 -5.6463494 0.92690414 -10.044458 -0.76840127 12.17462 2.77221 1.0321901 2.871527 -0.53733534 5.248528 -10.305068 6.1114955 -1.3978412 -5.767133 1.3214492 -1.4547822 3.5733817 -4.6553135 8.912375 4.6969 3.3860204 -4.480077 1.0242379 3.190782 11.873062 1.8606768 -2.0769536 -2.828061 -0.99250805 11.362429 -8.000914 3.1279385 2.9931123 8.694188 -2.666151 -1.8939521 0.76127386 -1.3427267 0.5232915 0.5706885 3.580223 4.7551003 0.57525676 -6.566487 -2.5020096 -6.824956 6.5550823 -2.367614 2.2814689 4.6492305 6.770254 -5.4819727 0.3319818 -12.303987 -6.048102 -1.7953683 1.5013304 -8.548441 8.78924 6.4969206 10.582583 13.704141 0.5020386 4.150439 1.7817112 9.267073 -18.734007 9.517224 13.6569805 -6.072498 9.838624 10.642011 -6.6928086 -4.773598 2.1253767 8.792246 -6.250032 2.765095 0.11769378 13.090926 4.1912174 -2.7349837 0.71747017 3.4952874 5.6130724 9.2178335 -16.435823 -4.5758734 9.243416 -8.054225 -1.482878 -1.9562232 -3.06221 -11.379167 3.6427915 -0.964441 0.32084745 -0.4938967 9.67868 14.88549 -3.038961 -11.702181 7.574899 -0.026539758 -5.497798 9.70871 0.9935559 3.3489633 10.607188 -3.0994945 5.7525125 -0.59440106 9.389987 -0.84144187 3.526363 -1.9127318 3.647756 13.211535 3.6088085 -6.934322 -5.8568783 1.5077288 2.198541 -7.280155 -0.29138976 7.892736 3.602513 -5.2157297 -2.5482178 4.4513693 7.337985 2.8758805 11.962095 1.5400631 -3.527903 4.313515 6.799932 7.7152147 3.776556 6.8856463 2.4580486 0.9538877 2.5810707 1.7175462 -0.87571084 3.491307 -4.995274 1.1420169 -6.222111 4.619705 -2.9675303 -2.458236 3.7190168 8.066141 -9.610201 5.242347 -4.521088 0.9700426 -7.7571945 6.8729577 -4.7077317 -3.8100493 10.390335 -5.843755 4.7077074 -16.461168 5.3457727 -8.945417 -0.507654 -4.4712515 6.4281774 5.2132854 1.979085 0.15574852 -5.1078916 3.5707939 -1.6925383 8.6839905 -3.9991188 -8.536532 -8.564729 -4.018531 -1.8026379 1.9935668 -3.7066464 0.6737257 5.590277 -3.4899983 -0.15747099 -5.2068443 11.914704 9.365323 1.910521 -0.80169404 2.9170234 3.8658342 -6.7261195 11.080498 -2.101054 -9.699945 -5.841341 5.581646 -5.816822 -4.686855 -4.579248 2.099777 3.7399168 9.398524 -4.191596 8.913714 -2.8402634 -4.9547973 -2.3139172 -0.40945977 2.3152783 -1.2193719 13.349634 -1.1192925 2.6444008 7.6844215 -5.395021 -8.6398115 7.4590063 -3.7156987 2.862278 8.121601 7.584621 0.87343234 -3.8883526 8.327983 8.376243 5.745969 1.6337739 5.3518248 -1.8987869 3.0530329 -1.2289484 1.9604423 2.0745466 2.2116785 1.9142317	(4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid in which the hydroxy group is located at the 14S-position. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a hydroxydocosapentaenoic acid and a secondary allylic alcohol. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate.
516951	1.0618064 2.4528656 0.23609029 0.2026315 -0.4792602 -2.2433825 1.2658029 2.03653 0.9671436 1.5017848 2.21957 -0.95163816 -0.94136375 0.7723776 0.32430133 -0.8700214 0.29883534 -0.25376448 -2.6979575 2.1693726 -2.359044 -2.1341038 -2.8211186 -0.18421276 -2.0026553 0.48158908 -0.56418175 0.8271276 -0.52580166 -1.0806642 -0.964123 -0.17896225 1.1555167 1.0300475 2.0866542 0.8215959 0.7286584 1.0360245 0.036623925 -0.0649042 -1.9852004 0.33510077 -0.5877547 -0.95504767 -1.4867284 1.4869232 1.906322 -0.9870306 -0.83267635 -1.0239716 2.611416 -1.0114152 1.3782102 1.2141825 2.1688776 -0.120552085 -0.20217559 -0.41168693 -1.690655 -1.0042913 1.1285764 -0.9876989 1.0259509 1.705083 -0.06420356 0.7174713 0.40494308 0.19348362 0.7414248 -0.18728907 0.5093782 0.8202218 -2.867219 0.3777228 0.17709799 -0.2571242 -1.7698965 0.7267066 0.36264747 0.42903537 0.11117253 -1.4367423 -0.9311823 -0.3703252 -0.7678464 -0.49351355 1.7341269 0.86251724 1.3440071 -0.031912994 -0.62625027 -0.5499958 0.48489112 -0.6992322 -1.1729958 0.5344864 2.8413618 -0.74002767 1.1162907 0.13618794 2.0533214 0.92122984 -1.8457948 -0.72991 -0.9722767 -0.937016 0.16016807 0.37554622 1.7425689 1.5957222 -2.1332812 -0.6121293 0.17185488 0.28381982 2.0151367 0.414689 -0.59830326 -1.4095297 0.87601924 0.65230554 1.9998705 -0.118688226 -4.0811634 0.49616772 0.21138322 -1.2458553 2.004808 1.8336178 -0.20985125 1.46927 0.83340675 0.68128383 -2.0204735 1.239548 2.69401 0.15846738 2.9835234 -0.56834877 2.4725263 0.91562706 0.5293379 0.40490907 -0.29984385 1.2540689 2.8649888 -2.2371597 -0.68076795 3.2734792 -1.1652119 0.72071433 2.3504565 0.19000429 -3.055818 -0.56049854 -0.33901113 1.4611222 2.19457 1.8467903 1.4416395 -0.50706035 -0.46238413 0.83177614 -2.5756528 0.10842945 0.85309833 -2.1076937 3.135693 0.6866668 -1.9520756 -0.09697965 1.2368759 1.6526692 1.4111665 -0.5776546 -0.21650639 -0.7399097 2.8583305 1.0938028 1.9603492 0.31337744 -0.8523715 -0.29963857 -1.4242532 -0.7284519 0.44050112 -0.022953637 0.260933 -0.09316382 0.5235721 -0.4098089 1.4784207 2.5808616 1.0090296 -0.2147052 -1.28988 1.1724519 1.8004198 -0.5541588 -1.5723045 -0.40475184 -2.070869 -1.4554232 2.4996307 2.1770837 0.8722851 0.6372023 -0.07778801 0.49265927 1.7713736 2.396761 0.012117576 0.68699276 -0.22291046 0.09707872 0.34281588 -0.4980017 -0.6224569 1.4493017 2.3741617 0.61903584 -0.91066045 -1.3787723 -0.6001929 1.497084 -0.98188114 -1.9346765 -0.18946095 -0.1420112 -0.35957444 -0.6927881 0.17913511 1.8491478 -0.35649443 1.365534 -0.710016 -0.80348253 1.1676718 -0.99462485 -0.48346415 -0.5833084 1.0293127 -0.57789433 -1.0836762 -0.41756713 1.8835678 -0.3288884 -0.2880309 0.15320526 0.24534194 -0.5335191 0.7971386 0.19997633 0.8076416 0.64598167 0.36883456 0.8100201 -0.25619206 -1.8703743 -0.18999767 0.15672436 0.14264452 -0.07272025 0.20781848 -0.11946507 0.7356301 -0.9105331 0.8032835 -0.95375764 0.87853354 -0.7163746 0.21191782 1.2766334 1.7925618 -1.3345833 1.9965612 1.1724465 0.36065218 -1.9421564 -0.48701957 0.34735522 1.3313129 -1.7294711 -1.8917361 -0.098252416 1.4437897 -2.28028 0.53329134 -0.5486105 0.05876346 0.21161143 1.4109334 -1.432651 0.6847906 -1.37759 0.32073608 -0.91800964 -1.2740474 1.4243418 1.8230113 0.89283806	Potassium dihydrogen phosphate is a potassium salt in which dihydrogen phosphate(1-) is the counterion. It has a role as a fertilizer. It is a potassium salt and an inorganic phosphate.
45266584	7.8976645 21.17256 5.85035 -8.9167 7.269917 -27.407198 -7.2939873 16.499432 3.197857 13.930042 21.271496 -15.115921 0.6955909 10.6529045 8.491018 -11.180515 6.1963916 -0.7432798 -32.978798 14.182477 -22.2336 -18.838701 -17.81822 -18.396036 -16.23031 5.9266624 5.458255 19.747845 -9.2337675 -15.942627 -1.9196584 -2.561418 3.5610867 15.332777 19.00775 8.927601 6.799203 17.085192 0.686136 4.181248 -13.762778 1.2599001 -2.8035674 -9.8812 -15.2415285 0.67959934 11.557637 -2.4309814 -4.656637 6.9501586 24.481272 -0.8338301 12.363813 10.100617 16.076813 -4.958283 0.009398848 -3.2442033 -9.633616 -11.103465 4.5276327 -9.022251 8.027683 11.016334 -3.7160392 0.48879915 7.2793574 1.3974177 4.5442104 1.2486137 1.9733405 7.9845757 -19.407848 7.064912 -3.583668 0.46909666 -21.748447 9.718425 9.009117 9.104936 -6.4834948 -12.303175 -1.585751 5.9084 1.632893 -3.2658672 10.597419 6.70996 16.917906 -9.0493965 -4.453186 -4.6731305 5.72925 3.4889362 -8.005791 -0.37738168 15.170658 -2.4053516 0.4110069 3.1723442 9.118296 6.158983 -11.987903 -2.157035 -0.11335963 -2.539605 0.91298157 -5.2247863 8.619204 19.584215 -18.848824 -7.2334666 -12.771611 -4.3016343 18.47469 -1.4052655 -1.4074857 0.6444183 13.660533 14.320808 19.001215 -4.6243625 -24.542368 -1.7188447 15.175401 -24.585398 28.372458 17.501429 -2.601706 19.779982 12.218868 0.37115937 -19.7971 16.872671 25.24372 4.0133886 6.7062454 -4.0746393 25.09645 17.368818 0.6016327 -5.415121 4.3207884 17.107225 29.129667 -23.941967 -4.721951 25.558691 -22.73608 2.3528335 17.747875 -0.52696913 -25.542843 1.9578314 -5.4738383 4.4774394 16.67469 18.445677 20.728647 -13.74232 -12.43585 2.590102 -18.97002 -11.218165 12.339541 -12.49044 29.330238 12.905568 -18.752234 -3.9096098 6.0250354 12.256307 13.003432 -7.1736617 2.4038668 -7.932345 23.509218 7.776275 0.058026 -3.6321557 4.8602085 -1.9148803 -10.3615675 -4.685191 11.458936 -0.39653033 -6.0368724 -3.121372 1.0483595 -1.2471058 17.397654 10.486937 3.116313 -3.122021 -9.155736 4.762419 6.114075 -5.173324 -3.2078688 -2.0876486 -7.504188 -14.439645 11.401368 17.817917 2.512952 4.0550537 3.249537 -4.5875387 16.701595 13.238687 1.8817261 5.864527 1.3258562 4.2360864 1.3662683 10.941463 -4.170472 7.4235463 11.3421955 -1.4035153 -0.90834695 -11.346553 -12.552061 5.442987 -16.578745 -9.597414 -0.9832115 -1.0183836 1.9757391 -3.5673914 -0.467232 17.560934 -3.8590121 -7.32595 -0.40666217 0.6334711 14.905332 -5.177812 -1.7005618 -5.769106 7.5900083 -1.5332562 -2.3834205 -7.3506727 12.387076 -1.4200933 2.8745172 -5.5058613 -4.5374227 0.23627764 13.385547 10.697324 6.7518415 -0.2822347 -4.681113 7.6882243 6.3351483 -19.856825 -4.2682357 -6.730223 -1.2717283 -9.513036 -5.7178583 -2.129676 2.834497 -3.8515077 6.254591 5.21467 9.438672 -4.4132895 0.9748741 5.5118647 14.283862 2.8003645 24.076328 2.737091 1.916445 -9.129827 0.58994836 4.1501074 -0.30290332 -9.144259 -10.680457 3.9907322 13.667565 -9.949968 1.7658725 -7.7091155 8.8915205 -3.998728 15.83129 1.3203782 15.424697 -6.417174 4.3383327 -17.01641 -2.6466188 8.72695 6.585641 8.592619	4-coumaroyl-CoA(4-) is tetraanion of 4-coumaroyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 4-coumaroyl-CoA.
56955935	0.93012357 28.219131 10.750253 -5.237529 -7.8556285 -67.507195 1.567954 1.7135918 39.868065 14.323084 3.972044 -14.317454 -29.855097 22.465702 13.498244 -14.426639 19.547058 -22.680643 -79.042 36.274338 -20.506569 -53.247807 -40.622826 -16.247038 -36.84343 7.420741 7.1242933 28.073353 4.1588655 -21.485456 7.384565 -12.482521 8.6027355 32.537743 60.988728 -3.377953 -12.986267 35.81654 4.878231 2.3961732 -39.494034 18.94519 -0.026815534 -0.29586953 -11.266108 -4.863394 -2.2149682 17.339617 -7.3905907 62.815536 31.285854 -13.780445 32.890656 8.094027 49.694447 8.285198 -12.254524 27.788153 -15.742787 -3.2355235 17.513647 -27.379139 -3.0949595 29.898932 -22.973246 0.0012540221 20.647303 14.583795 4.824053 -26.396667 0.77485514 16.382572 -35.066715 13.410226 1.3917227 -20.164883 -57.034554 38.07709 -1.8759654 15.394422 -34.304516 -25.593119 -13.312668 12.648395 16.443314 -12.847562 23.251747 10.602202 25.881897 -11.721136 -3.7239888 -1.704429 -7.3685822 11.103509 -13.462626 -14.543743 29.130405 5.2117376 -1.7570524 -17.587383 32.50241 -11.390944 -44.352226 -4.869492 27.98913 17.472343 -4.142598 -8.375582 1.1696093 16.658636 -20.11771 19.0967 12.260739 -5.0344667 53.44068 -27.5783 -14.2990675 15.036541 41.33613 26.271366 30.502054 9.238206 -35.421593 -16.89922 22.713863 -71.34047 57.02862 30.55497 -38.445484 26.750965 0.567201 10.891317 -43.48358 52.080112 74.090866 18.664547 18.850525 -6.888859 50.86619 44.561783 -21.20992 -4.6380987 7.5727406 16.388094 66.718666 -30.732212 -22.907297 50.210342 -37.022045 3.502987 23.212198 13.97921 -30.557213 6.610313 4.0816245 20.859001 59.659954 32.26142 59.96575 -15.2975235 -64.86811 4.8186207 -24.410793 -7.246394 12.946563 -13.97694 96.107735 28.831673 -42.729885 -1.7650383 26.027075 38.10523 24.312788 -4.038084 -13.14446 1.4360726 38.014874 42.036457 -8.393457 -7.6935434 -31.743702 8.200575 -41.139736 1.3775901 3.9148464 -10.192572 2.4339142 -21.080248 14.701986 -1.669571 27.174324 21.950565 9.286306 22.198977 3.341546 19.284714 14.72079 3.2052953 8.198373 5.8171644 -3.4297063 -1.6452098 18.16655 52.73802 18.638235 -3.5269456 1.1078175 3.730915 3.7549944 30.814407 5.8022585 -15.56809 -28.10474 -19.740246 -12.019332 25.61088 -6.22808 -5.18482 17.565962 -14.483965 -5.1754236 -8.314047 -8.668109 31.069473 -19.374317 -30.9214 -29.859304 11.1969 12.938404 16.893242 4.9121685 14.266254 9.729878 3.9986377 -1.7084973 6.470171 40.426113 -3.066501 -46.058895 -22.831104 -6.8828692 -5.020491 -9.209515 -4.535761 27.829628 -0.14455745 6.7612944 -17.746628 -13.803695 -14.007185 17.289856 11.491022 -23.82577 19.481813 18.707708 31.75001 3.8054667 -48.162186 -17.586136 12.867132 -24.311213 -19.259785 9.917397 -4.1045613 2.8272703 -14.748125 16.439085 13.740933 34.3225 -7.044446 3.0553255 0.9865611 7.6045003 12.567615 55.233753 38.89806 0.47598416 -20.082153 12.955149 18.532299 -5.213338 -12.901464 2.5319464 4.804942 30.137506 -28.590816 -24.273018 -18.209042 37.892345 10.11678 25.656353 -17.210922 62.895535 -7.5508847 10.052133 -55.58054 -8.058996 -18.786812 27.706158 14.340723	[4)-beta-D-GlcA-(1->4)-beta-D-GlcA2(or 3)Ac-(1->4)-beta-D-Glc-(1->4)-[(R)-4,6-CH3(COO(-))C-beta-D-Gal3(or 2)OHb-(1->3)-(S)-4,6-CH3(COO(-))C-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc-(1->6)]-alpha-DGlc2(or 3)Ac-(1->]n is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and two non-stoichiometric O-acetyl groups, and one non-stoichiometric hydroxybutanoyl group. Note thet the structure shown and its molfile represent only one of the possible substitution patterns.
51351807	3.4021668 8.393647 3.2890806 -12.875589 3.2819817 -10.801813 -4.5767965 10.641039 -9.537096 5.377894 10.309911 -15.40741 3.402955 -7.691064 -4.307447 -8.084807 -3.3430161 9.337252 -17.292103 0.34610787 -10.3238735 -6.2375236 -0.3368727 -23.03794 -3.6078503 13.233526 0.8283083 14.169956 -11.641511 -11.257329 0.90436447 -9.282578 -1.2694316 11.642189 11.132009 10.187169 -10.7532625 24.634228 -1.1648035 14.55935 -5.2495675 -14.384678 -0.6483274 -3.8472037 -19.61991 -1.172814 -4.3170366 6.6524196 -3.2988093 12.317372 13.883964 6.8283625 8.741775 10.590202 9.641391 -11.942643 3.9720762 -3.1113565 0.44970706 -5.2913456 -5.41213 -20.399338 3.0241823 23.714973 6.8980737 3.2915277 -0.26963866 -1.1114647 5.5602884 -0.8742943 0.28056848 -0.87465227 -9.724866 9.710019 -5.7525873 0.26075888 -3.503889 9.42155 0.88311756 4.415449 -13.8874035 -3.084049 0.07845758 12.266388 5.227047 -1.3114563 5.3176246 7.954734 19.663525 -10.05231 4.246664 11.747295 8.961804 0.8500116 0.29652697 -2.5480742 4.443939 -2.6255603 8.314465 12.287963 10.140891 9.116879 -8.589522 -1.6506786 -16.434326 7.333274 3.6675322 2.1091573 3.7316148 16.095188 -6.6161623 7.3653584 -15.070662 -2.2255375 -0.24132098 -0.43443587 -2.0473924 6.462883 11.24038 15.810306 17.635979 6.0688887 -13.023444 -2.8277185 7.033061 -24.567122 15.27621 18.782124 3.1184711 10.164099 21.366762 -10.266491 -7.40911 9.979068 13.695134 -4.0887237 5.7027874 6.7599688 24.672194 0.5999141 -11.383019 2.5717478 0.47081026 9.621894 22.156784 -26.821602 -9.299291 20.067049 -14.464917 3.8401525 6.505268 0.5002832 -12.126795 5.030634 -8.994439 6.9276304 11.680508 19.201017 25.43299 -3.0491555 -19.596476 3.6042929 -10.009661 -14.263132 11.838661 -1.4608371 14.674056 17.70385 -9.310565 12.403818 6.401187 14.179579 -2.5748184 2.0987072 -4.6084466 -2.1146708 27.348866 9.3216505 -22.579525 -24.028936 4.3187284 0.9592386 -10.07961 2.8709977 13.311681 10.483472 -5.555838 0.7660358 10.757281 15.363041 5.8804226 23.344297 -3.2638505 -3.1853216 -3.088992 1.3436197 2.2462618 12.770987 9.726539 1.3449501 -15.2515135 -3.35288 6.1155634 7.7384872 2.69586 -12.776849 3.488528 0.71672094 1.5742213 2.5460372 -8.0717535 -1.1205194 9.426589 -14.770485 1.9410089 0.22479777 -14.363432 -3.47357 17.321245 -4.35479 -6.509931 11.755621 -11.051774 10.32924 -34.53982 4.6653566 -9.6555195 1.120954 -13.610376 13.405406 2.1261234 6.5216174 -11.691209 -11.186891 2.330308 3.4176536 21.324324 0.247495 -7.858705 1.0955762 -0.19479364 -4.712705 5.939134 -4.939101 4.6310043 3.065261 5.5367813 -5.7705994 -8.708824 12.558924 12.27452 -1.1481246 -3.737942 2.2277677 1.7301024 -4.1198087 12.778635 -15.202771 -10.444161 -6.6555347 3.794683 -12.14728 -0.83234054 -8.110119 11.985075 -0.5966284 3.4830573 -9.75334 15.606647 -6.5557184 -9.874867 -6.6154838 5.82809 7.349495 4.955366 18.894009 -7.669378 -8.454399 11.552741 -8.19926 -10.290806 -3.1861005 -5.306868 -3.209108 16.235188 7.5928645 4.0314517 -2.7957273 12.204928 8.330515 19.400726 4.28667 11.836296 -1.8090739 6.9951363 -14.513922 10.125461 -0.95828396 9.120246 9.4135685	2,3-dipalmitoyl-S-glycerylcysteine is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group is substituted by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist and a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.
485154	-11.590336 24.64302 -24.816381 6.2667174 -9.87955 -21.467365 -12.088667 2.6625721 -4.1372156 8.019152 -3.333032 -35.75123 -7.628845 16.623556 -14.159914 0.22688024 4.7521534 10.848991 -42.535473 8.853817 -27.370749 -22.84571 -15.182492 -27.819284 -17.045317 17.335917 1.7864811 30.192331 -15.876219 -17.449848 1.6278641 -17.11804 7.5962462 29.270401 29.563803 11.869655 -19.057022 1.7024509 -20.51122 7.064861 -0.2568959 -1.3209715 -7.5775537 -6.7714777 -28.021599 -16.733305 5.2600513 17.263002 5.6691384 22.226812 17.528711 -2.0417237 15.534754 14.923202 1.0882784 -4.98207 5.607756 -1.3883603 -6.9517007 -9.677233 -2.8893645 -11.3512 6.0787206 29.796022 -7.737327 -4.6171217 24.371695 27.155615 -0.5068845 -2.8610137 -2.5109115 19.758226 -24.083826 -11.504398 8.428321 -18.244808 -23.537142 38.366913 25.234077 28.899946 -5.9221134 -20.563658 6.427645 34.59267 6.759517 -10.71351 20.857014 0.49013272 48.434746 -27.983541 -1.7588019 -9.591796 0.4760083 5.500771 -20.191025 26.22531 1.6409708 3.606917 -5.753105 2.9182022 1.2706952 -13.790134 -36.94147 -5.516706 33.68332 2.4282598 -2.422988 -2.716508 -6.9058576 36.90003 -20.449684 -19.308455 -26.77398 -7.329584 34.528946 -12.624248 8.038669 5.2192473 24.596992 30.643969 12.354793 -0.053046055 -40.75955 -8.556115 27.288757 -39.406487 50.465523 25.774065 -2.0603058 32.35175 36.63297 -18.178186 -30.693624 21.536427 50.768494 -0.060295716 20.652813 10.772178 32.887215 24.229164 -12.38403 -15.203253 -3.780085 30.979324 40.317265 -14.9517355 -14.370407 30.77354 -24.994574 -5.9179525 10.195161 -3.473225 -60.678104 6.7855177 -3.37253 -10.569777 44.973736 17.352697 24.83434 -27.89021 -23.583328 9.67495 -44.84733 -17.07147 12.5046425 -14.875785 46.774006 27.324646 -17.596052 -17.774096 -10.696286 27.128523 21.381533 -10.974289 -8.5665 -17.441027 22.87406 39.560276 -20.565287 -1.2767884 -1.882814 0.51584345 -23.584263 -15.3335705 27.367184 -14.596695 -0.33307648 17.19613 26.79588 8.405554 25.498238 30.343643 9.885309 -8.545774 -11.849662 14.538348 12.374053 12.41731 3.7005868 3.968983 -2.826614 -25.099085 16.941288 28.19828 9.76387 6.168621 7.350783 -20.26564 3.9356692 5.108902 20.775677 5.139999 12.016972 -4.96179 17.071335 14.025946 0.15989059 -3.7639723 -8.193896 -9.475689 13.286022 -36.930584 -14.127162 0.52136946 -48.55598 -18.416891 -3.5657468 -12.687276 -16.398354 2.7588334 1.267969 13.831852 5.2679667 -4.0196533 5.273205 -5.4864492 24.689928 1.8227513 5.502527 -11.091355 -4.0601425 -23.531414 -8.05141 2.4428551 6.7910957 -11.883116 6.2088127 -3.1084287 -4.717922 2.2782784 41.854347 14.610085 -13.176306 19.260534 -13.578815 12.9552965 25.137274 -30.075886 -9.441722 -6.586045 -8.24962 -21.289457 -30.921164 3.089871 -15.937691 1.7226956 6.0123906 -1.6983813 23.73511 8.672344 0.81787103 -17.410454 -14.082016 16.065098 26.049932 -1.094885 6.7412415 -3.5017653 -3.474103 -24.924187 -40.905964 -15.497039 -14.715223 16.668028 33.43602 -20.618755 -17.668682 7.0441217 37.682632 4.993523 5.254971 -17.304873 47.07708 -15.625057 -0.25849837 -35.63813 16.142452 -11.514823 -2.1957037 17.67783	FR901469 is a 40-membered macrocyclic cyclodepsipeptide that consists of a 3-hydroxypalmitoyl moiety linked to a peptide sequence of 12 amino acids and cyclised head-to-tail. It is isolated from an unidentified Fungus and exhibits antifungal activity. It has a role as an antifungal agent. It is a cyclodepsipeptide, a member of phenols, a member of pyrrolidines and a macrocycle. It derives from a 3-hydroxypalmitic acid. It is a conjugate base of a FR901469(1+).
39186	-2.300332 7.024457 -4.850135 -1.6520461 0.5378295 -7.5008273 -8.018687 1.6827707 -5.642953 5.550848 6.612476 -7.011598 1.0940496 9.8621855 5.104109 -1.2979393 3.7311606 0.8255266 -11.963364 5.68816 -2.6907794 -3.380685 -2.1767988 -7.6716723 -0.7159607 -0.09420173 -1.1922996 9.86428 -1.4075382 -8.556041 0.96449745 -1.3744352 0.30922383 6.7282863 3.1359904 2.920949 -0.49268675 5.6933007 -1.9630542 -1.7233198 -3.0225685 4.7445908 4.6633554 -4.8001657 -1.9464687 -3.8041723 7.172035 -5.2093363 1.2029403 2.0593402 7.4718394 -3.5969377 5.978608 1.4417661 -1.4558897 -1.2267919 -3.1801665 -5.629504 -5.8359966 -2.65173 -2.8502128 0.97500026 -1.685194 7.2427354 -3.243479 1.735032 0.305729 -2.6869168 -1.1379311 1.9189763 -0.21510911 2.9161756 -3.3895886 2.4586842 -1.922061 -3.5942366 -7.080238 8.11319 8.818377 7.93589 0.93439096 -3.6976886 0.7548357 2.304018 -0.47481084 -1.1866543 3.8752353 -1.5891746 11.184242 -3.4649875 -3.050003 -3.9638243 -0.51775295 2.1950996 -1.6396607 2.815586 1.0286827 0.02218853 -1.4351295 -0.8136592 -1.6327131 -7.2363515 -6.204117 -0.6544901 2.5710902 4.426095 0.32518464 -8.771511 -0.24002443 5.6876655 -4.8476624 -4.260504 -9.317908 -6.188851 7.809175 -3.559575 3.2892888 5.1148086 -1.0288007 6.5689836 2.1368601 -1.1206007 -3.507901 0.3645046 8.822196 -13.289755 9.8654375 7.2946906 0.92817736 6.0143437 8.208339 -1.3767577 -11.712613 5.8401814 8.846083 3.952751 -0.22627021 -2.7578962 2.9486663 5.578978 -5.318028 1.2509973 -0.7040047 2.0464141 12.34721 -7.5594506 -0.9212397 4.7139764 -7.809284 2.3528879 9.273281 -6.261043 -12.6080475 3.113412 -1.6473769 -2.4429495 4.405025 0.40174997 5.3604884 -9.012237 -4.8755903 0.39758977 -9.461773 -3.1331897 4.288094 -3.6303823 14.499943 9.995163 -6.1091 -1.4531082 2.6701784 2.562 7.766782 2.8812087 3.2210007 -6.6752152 6.4816785 5.001321 -10.370165 0.57915473 6.7094016 1.360784 -8.656221 -3.6292484 3.2802546 -2.0646677 -7.847772 5.7929883 -3.4909067 -0.80882007 9.3547 -0.90888196 1.772835 -0.18509007 -2.3519049 -2.880246 3.8444107 -0.4451714 -0.88681906 3.1142511 3.4585245 -10.820968 1.3648849 2.2876296 3.7910385 0.98220295 0.89967144 -1.9836276 4.526003 3.4384546 -0.53917015 5.6895294 4.442239 0.20932083 5.195429 4.1776075 -2.7074993 4.18485 -1.1882607 -2.582065 4.096434 -9.550944 -7.0327783 -2.621115 -9.243235 -1.8643414 5.536144 -2.0604346 0.99143666 -2.1195598 5.901143 10.20846 1.765549 -2.436021 -2.202327 2.5362809 -4.3174934 -0.44051835 -1.8506448 -2.2836459 0.1124675 -4.851157 -3.4511986 -0.19071096 -2.8257346 -1.9041876 5.0892696 0.8894457 -5.56499 2.6950147 3.9916224 7.306889 3.9681892 0.19235048 -4.651787 0.19619942 3.3950732 -5.6809254 -0.45664066 -6.121385 -0.047076613 -3.333116 -6.075321 1.1104176 -6.215598 0.4327258 -2.1123211 1.8102367 2.7587256 6.095394 0.6534643 -5.4097447 1.3512524 10.238824 12.260313 -5.5223603 0.57276696 4.499665 0.39306098 -3.2023234 -12.70149 -7.8804173 -7.4626775 7.1643467 3.8337326 -3.4814675 6.839219 -1.6705625 6.077726 1.976873 2.6410363 0.7445029 10.947951 -3.208383 3.2920716 -9.732282 2.5207407 2.8826053 3.5183973 4.7900057	Diltiazem is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. It has a role as a calcium channel blocker, a vasodilator agent and an antihypertensive agent. It is a conjugate base of a diltiazem(1+). It is an enantiomer of an ent-diltiazem.
439436	0.29471153 3.8739662 0.048188113 -0.47934502 1.9928484 -2.4556227 0.4944216 2.3506708 0.33741227 1.7676994 2.4338543 -1.4674433 0.03949347 1.0073994 0.62585396 -0.8747701 0.93358856 -0.1777561 -4.999953 3.3014076 -2.77413 -3.6005847 -3.8240032 -2.275736 -3.1973622 1.1424681 0.77924937 2.324134 -1.5214424 -2.2827659 -0.18866403 0.1430962 0.3318273 2.680626 3.223135 2.449283 0.6799074 4.0381045 -0.9571735 -0.6171272 -2.0365112 0.5408889 -1.3150315 -1.5123472 -3.231856 0.12844335 2.1191697 -0.5440169 -0.07785405 1.7210432 3.1732388 -0.26370215 1.6952876 1.1886816 2.8144295 -1.6050041 0.67260605 0.46815342 -1.6971675 -2.6431277 0.72881436 -1.425863 3.4848425 3.825958 -0.080355264 0.6617092 0.18728003 -0.87212574 1.0793985 0.94759154 -0.06450823 2.1199832 -3.5436013 1.8750068 0.13395192 1.0060408 -2.691717 1.715919 0.36619517 1.2951617 -1.1043903 -1.3436725 -0.9844965 0.54538447 -0.84765446 -0.9914212 2.3599765 0.4419793 3.9041514 -0.6392603 -1.5052662 0.27284092 1.5636178 0.628437 -0.5916977 0.38817057 2.9829772 -1.2463555 1.953716 1.089463 2.6850946 1.9846245 -2.5654829 -1.012665 -1.2845072 -0.8046867 0.45533782 -0.7097637 1.7768003 3.7610085 -3.1261845 -1.6584665 -2.1054857 0.26223725 2.630027 -0.96436495 -0.18260111 0.025880367 0.0461051 2.1563754 2.5621512 0.7595623 -4.962153 0.558569 1.1350753 -3.277364 4.1963434 2.1422842 -0.52994376 3.9323595 2.7393425 0.06785712 -3.0593235 3.7010303 3.7835827 -0.54371715 1.9674239 -0.18992302 5.1753683 2.3058279 -0.42563197 -0.1390771 -0.44986457 1.88307 3.862652 -4.5783834 -1.1422182 4.978083 -4.080659 1.8898276 2.7780561 0.5260377 -3.3558688 0.82641315 -1.1062834 1.4135375 3.933701 3.3811877 4.0172286 -2.0892982 -2.630848 -0.21852553 -4.5292683 -1.1617154 2.510547 -1.3977163 4.252827 1.7520399 -2.92896 -0.3284847 1.8631327 2.838832 2.406764 -1.229997 -0.78132844 -1.2189467 4.838868 2.360428 -0.70217806 -1.940022 -0.2842648 -0.5216602 -1.0294608 0.07886699 2.608952 0.84910583 1.4242918 -0.7889263 0.37276343 -0.0058306307 1.8018762 3.0618806 0.48919326 -0.70993114 -0.46097505 1.3442879 1.4411532 0.1890173 -1.2971387 -0.53100675 -2.7068796 -1.7428291 3.4382522 2.78458 0.48320407 0.30429748 -0.38897935 1.1901915 1.0676128 2.9585207 0.12226789 -0.054384187 -0.3996333 -1.4179016 0.13680421 1.3748269 -1.6798096 2.4158206 2.8643823 0.15902796 -1.5151825 -0.6982974 -1.001667 1.6427602 -2.1055472 -2.1277537 -0.909118 1.1443022 -0.23124874 0.1910736 -1.0495975 1.8176099 -2.0584376 0.055451334 -0.5436485 -0.39192966 2.1290135 -0.76007324 -0.64078474 -0.35235104 1.1904606 1.2663983 1.1256791 -1.5076712 2.8134065 -0.49619943 -0.90560895 -1.3468623 0.57649326 0.54797566 1.5149535 0.60549426 1.494625 0.28688675 -1.021784 0.15408352 0.38283733 -3.9246967 -0.7477856 -0.10077864 0.13525566 -1.0361826 -0.85572463 -1.3475196 2.1617603 -0.63963395 2.0780551 -0.53696907 1.1411366 -1.5351257 -0.11871798 0.89528054 2.2258558 -2.664126 3.4190931 1.767569 -0.8802696 -3.90031 0.46600345 0.55228055 0.8292305 -2.2766242 -2.5164218 -0.006355226 2.706747 -2.4092772 1.3444078 -0.06389071 1.7336859 -0.95253307 2.1215918 -1.7905492 1.5286646 -1.2332199 0.50346726 -2.1620212 -1.8697371 1.8555931 1.9718293 2.3728244	N-methylethanolamine phosphate is the O-phospho derivative of N-methylethanolamine. It derives from a N-methylethanolamine. It is a conjugate acid of a N-methylethanolaminium phosphate(1-).
9543153	4.834897 20.662056 3.658798 -6.43229 5.9697742 -26.489744 -1.6603885 16.075176 6.4422183 13.043306 13.798517 -14.444374 -1.139189 7.6900134 5.4697847 -8.753152 9.199511 -1.2747593 -34.053677 15.715094 -19.413296 -19.91852 -19.82066 -17.183132 -15.938077 7.1475625 5.3931255 18.194147 -7.6012974 -15.747406 -1.6056187 -0.983713 4.956204 17.198156 18.27032 8.961549 4.354056 20.301535 1.1326306 5.444731 -13.737719 2.7667472 -4.6305075 -8.108105 -21.073557 0.54634356 7.4084024 0.5490309 -3.2931385 10.94716 20.565767 -0.18815887 12.294204 12.704868 18.9021 -3.9848337 2.5109167 -0.88962495 -7.6979513 -13.198564 4.914036 -12.767328 12.151722 16.638786 -7.6544175 -0.769316 6.805355 2.6938453 6.63766 4.64644 2.3581102 10.109257 -21.947662 9.067264 -1.0730587 1.3517329 -20.083225 8.974119 5.9927645 7.6302247 -8.734698 -11.972128 -1.6771884 9.619185 3.0350003 -3.5199482 10.76243 7.9888544 15.864628 -10.520206 -5.288907 -1.2110126 7.9057884 6.149199 -6.383979 -0.5028688 15.265318 -4.0583687 4.625798 1.8069718 10.241926 7.9040527 -13.278276 -3.7570732 -1.777916 -3.1586149 -0.06490283 -1.2342856 7.441856 22.499203 -17.65747 -4.8038874 -13.555209 -2.4442477 13.304171 -2.8474808 -1.7840266 3.0690088 11.872415 14.402431 16.868473 -1.5663499 -25.737558 -1.777373 11.040161 -21.704971 30.031599 15.824273 -4.8639474 21.00676 13.61402 1.3525825 -19.21388 20.354235 28.500198 0.74410033 7.08426 0.4608668 30.702723 17.67237 -1.3192043 -5.4702907 4.193874 18.45573 28.64704 -25.09237 -7.8870306 26.527569 -24.23192 5.032229 16.842213 0.24753903 -25.235823 3.8942401 -7.5892353 6.532035 22.218962 21.502234 26.06211 -13.278468 -17.606123 1.4190495 -22.309235 -10.417256 8.172465 -13.104933 32.600677 12.477645 -17.279203 -1.8625098 6.8957324 11.872952 14.358779 -5.9245725 1.4822757 -6.1862965 26.970211 11.070491 -2.840593 -4.6422806 3.435998 -4.2897267 -9.1299095 -0.8783603 17.062876 2.717162 -3.92375 -4.057916 2.1734722 -1.0592086 18.253597 12.544514 4.9420905 -5.733808 -6.208805 7.8129826 4.9131184 -2.1691837 -2.4698162 -3.2484152 -10.831318 -10.635227 13.004563 17.405739 2.1248136 2.6416562 3.1802518 -2.7031753 12.55524 14.413915 5.270451 5.2281747 0.5322802 2.3629365 3.566966 11.975286 -7.920661 6.56256 14.261662 -1.0284629 -3.707104 -5.970927 -10.076327 10.3198595 -17.792473 -9.375149 -6.0900273 4.6025763 0.30037516 -2.1737967 0.6260825 12.586423 -9.038455 -6.4485855 -0.9169768 2.6160274 18.927845 -3.9427462 -5.340686 -5.77143 6.667297 0.945483 -3.0737948 -4.6099 12.275647 -4.804474 1.1837832 -8.7048025 -4.7814183 -1.8113538 16.75206 8.660549 3.6713626 0.5432922 -3.1515892 8.02728 6.5582457 -20.701483 -5.297829 -4.1067967 -2.8024163 -12.374734 -4.2081523 -2.460626 5.844407 -3.4326851 9.448039 2.4141212 8.933882 -8.538438 -1.0736338 7.2583203 15.48476 -0.260629 22.67395 6.6904507 -4.9805894 -13.873139 -2.1621766 2.1177945 -0.06555754 -4.8636904 -6.19333 -0.2611428 12.321108 -10.84999 0.5970199 -6.8937736 10.651603 -6.369957 16.82108 -5.650965 15.8252735 -6.4249043 2.2819605 -18.850185 -1.283454 7.969574 8.957509 8.959926	3-oxoadipyl-CoA is the S-(3-oxoadipyl) derivative of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxoadipic acid. It is a conjugate acid of a 3-oxoadipyl-CoA(5-).
93486	-0.6685269 3.488562 -1.1736777 -2.4730034 -0.9137742 -3.1651738 -4.482719 3.261736 -4.5097995 4.976742 8.714308 -5.3718214 3.3427079 8.855304 5.349538 -3.0335543 5.194469 -0.24829684 -10.479879 5.3067894 -4.8661895 -1.2760565 0.7131039 -7.618801 -3.2498605 -1.9511144 -0.31915593 8.756064 -2.6251657 -5.593149 0.75399387 1.6478136 1.5115523 7.5128603 1.9101279 4.6725903 3.805202 3.7571487 0.56852025 -1.4005061 -1.8062888 3.703229 0.15954974 -6.032064 -1.4090604 -3.208737 9.232205 -6.1361384 -0.13599114 3.712545 8.06442 -1.4703983 5.067204 2.0614867 0.5640918 2.129513 -1.877935 -5.189554 -4.989718 -0.81898355 -0.16170084 -1.2060621 0.60759544 6.537368 -1.4104815 -0.09984866 -0.1860893 -1.4368352 -0.34215802 2.5949204 -1.5024948 2.6657393 -5.760007 4.192124 -1.7678499 0.9146855 -6.1990843 4.500589 6.8333464 5.5918403 1.3428826 -1.171542 1.5307598 1.6707329 -0.51351804 -1.8937119 2.0030878 -1.7144169 7.8111553 -1.9414463 -2.3973355 -5.99778 0.9135159 2.5826223 2.4172401 2.0576563 2.3030584 0.8051441 -0.6384935 1.1214075 -2.173261 -3.0569546 -1.3851819 -0.70221794 0.34449375 2.1296325 -0.54315406 -4.595886 1.6920953 6.040136 -6.177477 -5.102905 -8.629961 -4.9417405 2.0226505 -1.5698869 3.4085708 3.2243934 -0.9535965 5.0075035 2.490867 -1.8903372 -1.7785699 -1.8236088 6.8656783 -9.085871 7.9131618 5.217996 0.054917037 5.8769226 6.7016997 -2.5262287 -9.2687 3.3964827 4.5123825 2.8396142 -2.76765 -1.9811983 2.512156 4.1928897 -6.536835 -0.9563776 -0.72310185 2.7901132 9.710098 -8.001697 -2.18246 2.126712 -6.9294577 3.260259 7.3117948 -6.0163674 -11.802481 4.2021914 -2.1912472 -0.28089356 0.36001587 0.16142832 3.7851746 -8.072006 -1.2872971 -0.8362634 -6.938425 -1.3749313 4.007131 -1.7579709 10.540416 8.724035 -3.778651 -2.22205 3.2237713 0.6577754 4.68619 0.9894588 4.725874 -5.1748395 6.0593476 2.355099 -6.9207077 0.9530916 8.081859 -0.97968113 -2.876541 -0.25617605 3.5704482 -1.140313 -7.4578314 4.3464046 -2.83483 -0.54684395 6.3145547 -2.1806152 -0.44347894 -3.000277 -0.081646144 -1.5794153 1.0842521 -3.016406 0.5009472 1.3315511 2.7461557 -7.308021 2.711477 1.2959932 -1.0148797 1.4842062 -1.2154971 -1.0526967 5.732546 3.1653337 -1.1815629 7.5623384 3.3477845 3.837942 5.257131 4.5294585 -2.9969826 7.1124034 0.54477036 -0.53923684 3.9534767 -10.152916 -5.9529 -2.509797 -8.399493 -0.26645848 7.09336 -2.3069682 3.1076977 -3.138297 3.8919501 10.885745 0.65140617 -3.4553406 -1.8447852 2.3018646 -2.724055 0.057735216 1.543671 -1.0956321 2.3194056 -2.3291724 0.014856681 -1.9614675 -2.8440275 0.11076079 4.4370513 -0.46030262 -5.326922 2.4658084 0.0033302978 6.9800777 8.842157 -0.123692796 -5.264744 0.16806303 1.8909919 -4.9239626 1.3324479 -3.9094968 -1.6503882 0.29524866 -6.8262744 1.2399187 -5.574967 -0.117109224 -1.548805 1.6573827 2.3141623 5.616928 1.8361838 -3.7471702 3.0709093 7.5668592 10.460314 -8.464551 1.9987279 5.4228 1.7864282 -1.892606 -8.707815 -7.592783 -9.1046915 6.0274487 4.1493816 -1.4564264 5.374031 -2.8724105 4.4747725 0.6183365 3.1776974 1.5052395 8.144586 -4.764697 1.6128424 -6.280552 0.19296944 5.1487994 1.3056483 2.1417637	Pyributicarb is a monothiocarbamic ester that is carbamic acid in which the oxygen of the oxo group is replaced by sulfur, the hydrogens attached to the nitrogen are replaced by methyl and 6-methoxypyridin-2-yl groups, and the hydrogen of the hydroxy group is replaced by a p-tert-butylphenyl group. It has fungicidal and herbicidal activity and is used in paddy rice and turf production. It has a role as a sterol biosynthesis inhibitor, a herbicide and an antifungal agrochemical. It is a member of pyridines, an aromatic ether and a monothiocarbamic ester.
52947716	-2.3072367 8.466412 -5.8514385 -0.022507727 -8.025973 -18.219337 -11.374092 -3.023147 8.072823 14.740725 4.0136333 -6.7222853 -9.68401 23.780437 7.8830705 1.0035785 15.602874 -4.8064713 -32.703354 11.789953 -12.740649 -29.497715 -16.022106 -0.4021198 -11.849028 5.816962 -2.3977845 18.882172 1.5694164 -15.902137 5.2500024 -6.6682873 -2.0437975 13.511642 26.5198 -0.8198676 -5.1013923 14.260373 -10.34897 -1.8977458 -11.46288 11.008304 13.620229 -8.118367 -3.4499075 -14.2733345 1.1950192 1.9629263 1.2133857 20.539845 15.315388 -8.270352 17.123049 -3.239422 10.139579 9.668366 -6.4836674 9.529428 -5.9078913 0.55228984 10.941827 -9.652867 -2.3741546 22.282026 -8.243737 -3.4358838 8.1204195 16.292652 2.4355416 -9.943254 -8.542437 7.647973 -18.790304 0.42140546 7.5899954 -8.781369 -10.201875 19.366905 4.0253277 12.52831 -11.801066 -1.4680885 5.022264 12.555965 6.1835055 -13.3705435 13.665507 -10.8393955 21.51316 -9.803203 -1.1420478 1.6724325 -1.8819375 2.3331723 -7.8746576 8.005057 0.6788857 8.700692 -1.4958512 -8.776005 6.8490105 -14.3006735 -17.832474 0.6752982 19.184462 7.317314 -1.1181842 -10.391516 -8.343069 8.2204485 -11.530592 0.19433713 0.091508314 -5.8657513 20.972101 -14.131571 1.6112403 4.1903057 15.297434 10.223081 5.7873764 4.554897 -11.858214 -2.1043754 16.257399 -28.892347 27.825705 8.066136 -13.541333 16.933573 10.198991 8.569325 -22.619062 15.404244 32.22147 5.945805 8.677107 4.8841023 16.735943 21.503918 -4.250937 -2.5971894 -5.0321465 6.3062344 13.082742 -6.6785345 -10.357641 15.126607 -18.514465 -1.0393777 2.6504152 -1.6306757 -25.896494 9.7954 0.5253372 -4.6943073 21.29603 8.230978 16.54664 -15.679046 -16.990393 4.3821864 -10.369859 -5.839229 0.45734897 -3.0433414 29.233744 12.729312 -19.511856 -5.6914234 6.3698125 18.760986 5.5965915 3.4754486 -8.560343 -6.8565016 4.025296 14.531034 -2.7005506 3.2483516 -9.8909855 4.8474364 -17.137726 -3.1070945 6.6962748 -10.326544 -9.950939 4.1912055 5.367948 1.7404097 13.031835 8.678164 2.8595352 1.3237891 7.4516854 0.48338395 11.409487 0.13042156 3.7446225 9.597535 5.330659 -5.8864784 7.096777 21.376003 5.4870305 5.0655775 3.974383 -5.7603626 4.4388247 7.269543 5.85962 -1.2236853 -1.7771169 -10.842317 -1.3783827 7.782053 0.9695869 1.026021 -2.6791205 -9.433481 2.704341 -13.656414 -2.288009 5.617387 -8.48056 -14.567177 -12.30964 0.80140036 1.4206843 3.494094 4.5518966 2.6748195 9.739601 -2.1591792 -2.1256323 -1.0001819 10.260534 -0.43619192 -11.860568 -16.188118 -9.946264 -5.08934 -11.097116 2.8091862 2.0857906 -3.9064183 1.6080718 -1.2535052 -8.604108 -18.294327 13.4025955 4.965105 -7.593899 14.505261 7.4174633 10.985178 11.567651 -13.058427 -4.3074455 4.806295 -17.91694 0.8261003 -12.772792 -2.6443794 -10.105647 -4.0444145 6.897503 -5.7040486 11.11447 2.7631164 3.0708404 -9.025683 -4.905116 3.4542425 15.0340605 1.5061384 0.29233813 -0.101264924 -0.51866335 -2.3048542 -17.753355 -6.086611 -0.46395233 13.528283 6.4878345 -13.835308 -18.150845 -2.9603791 17.333897 9.679096 -0.27185017 -9.493677 29.522001 -3.4365768 -6.6109676 -26.934605 4.404058 -10.006669 -1.1890354 13.793411	Oligomycin A is an oligomycin with formula C45H74011. An inhibitor of mitochondrial F1FO ATP synthase that induces apoptosis in a variety of cell types and exhibits antifungal, antitumour, and nematicidal activities, but its clinical application has been limited by poor solubility in water and other biocompatible solvents. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, an antineoplastic agent and a nematicide. It is a diketone, a pentol, an antibiotic antifungal agent and an oligomycin.
90657815	9.961023 8.699822 2.1370835 -14.541855 -12.1599 -11.06603 -13.897184 2.8215282 -12.757905 17.066069 25.758387 -9.170382 17.255209 9.699391 10.305702 -13.650423 15.837686 0.10640082 -25.22897 0.8395361 0.77117676 -10.638628 -4.8168416 -16.932835 -16.017225 -1.7859752 15.405315 32.85547 -8.463164 -14.910404 -3.2452428 1.4027066 -2.6774402 7.6738477 25.081808 11.598256 6.460893 1.5313354 4.9967046 2.4610038 10.951639 -2.0553021 -0.48977172 -9.7938175 -4.3358393 8.375672 -0.69239324 -2.6500838 -1.5683507 -0.5437576 15.484564 1.267594 5.5807962 9.622007 3.740722 -0.120408036 -6.9620442 1.0560837 2.5656216 -11.771263 10.9648285 -6.226788 -0.19924936 17.386724 -4.769748 5.2500267 7.6365666 -0.8623669 13.048141 -10.931285 14.344066 3.950999 -23.369835 1.7708365 -7.6326485 -0.26362637 -19.23394 10.307812 9.761061 5.038584 -9.7978735 2.3070302 -1.5496353 17.498587 2.8278854 -3.7706249 -8.241545 -8.578866 13.490014 -3.81055 0.024843395 1.5087801 15.197409 5.4503136 -1.6617317 1.9670047 4.4772363 0.04476706 -0.8510596 -0.4215178 10.380541 -4.8399844 -8.212976 -4.800498 -5.7974954 10.190149 -5.5219593 -0.7270104 9.361994 7.60286 -5.9826126 1.4217898 -24.478302 -13.444701 -3.2533884 -6.919224 -12.022312 14.390278 9.387402 19.32355 15.815279 -2.7988257 21.862465 4.311091 8.55956 -26.64742 15.367257 13.933718 -5.771371 14.985962 5.9627037 -5.39638 -17.619173 9.347569 11.027794 -7.8328624 -3.7527244 0.5836469 28.162447 15.554547 -6.64467 -0.4129693 1.9596884 10.979072 12.9382 -40.195873 -9.910366 8.717414 -13.885188 -4.415737 -12.494538 -2.8713 -20.554419 13.652987 11.443299 -8.695149 -4.8800716 16.728706 24.215172 -9.839932 -18.127228 13.396764 2.6087723 -13.215586 8.33094 4.221942 4.030917 22.641174 -11.976438 0.8307796 2.3104024 25.932774 -4.2473903 10.431527 -9.653615 -0.85206705 20.121681 13.441924 -6.4940124 -6.4186873 5.185348 -2.173014 -17.232975 -2.8733194 5.401307 2.9486642 -16.596691 1.8030488 -2.8053675 1.6846268 5.417864 17.092216 10.102059 -8.476111 14.301231 11.716892 18.735968 -7.0642414 11.070752 9.583799 7.121113 5.9303327 2.3215392 4.293584 -5.282179 -5.7279253 5.2159295 -11.539683 10.923167 -6.3684025 -4.3792834 8.226679 8.450806 -9.381947 9.362855 -3.5059533 5.3010364 -6.4238424 8.518541 0.81854767 2.6382837 15.11455 -11.015543 4.112916 -16.199198 12.113425 -6.100853 4.488813 2.0125074 10.380957 3.214217 9.51754 -0.3053559 -9.995609 4.433285 -6.2175 -2.7527516 -12.896663 -11.585089 -19.520363 -5.9395494 6.0192785 2.7206051 -9.668167 -3.009302 13.924131 -6.572117 1.1483331 -9.23346 13.367344 4.6940947 5.345485 3.3265676 3.2700257 0.9612051 -8.636329 9.786622 -1.3756826 -6.389446 -6.1371803 0.23080851 -11.348644 -11.564855 -3.4597776 -4.334786 13.786042 15.231786 6.232306 10.315243 -4.42693 -7.2592716 -9.1925335 3.7698348 7.0352473 -5.638415 9.421124 -1.8335488 12.704615 7.615481 -0.9840325 -22.47107 22.714228 -11.727676 1.1051238 7.0999465 3.8959985 -2.5077333 0.6259506 13.515577 15.10858 12.366603 7.916631 4.826984 0.77554727 -5.1231527 -7.93311 -1.4674705 9.791714 6.3366723 3.9544396	2-hydroxyspheroidene is a carotenoid ether that is spheroidene substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spheroidene.
123409	0.78495425 4.6187425 3.34826 -7.7142696 0.8379092 -6.0459824 -2.7432432 4.4685397 -4.2960978 2.6998577 5.6744423 -7.7311773 -0.21311803 -3.191786 -2.1060417 -3.1673026 -0.84036833 4.4062896 -9.55927 0.42562878 -5.188909 -3.1693106 0.3301226 -11.25321 -1.5708091 5.709444 0.32529908 7.0229993 -4.745644 -5.1176615 1.7807378 -5.549837 -1.9146447 4.812068 6.881543 5.31121 -5.3275237 12.904755 -1.1782235 6.138366 -3.141047 -7.860397 -0.7959202 -3.2508745 -9.092435 -0.63250756 -2.4783404 4.6898594 -1.1105299 8.21613 6.5360446 3.3659627 5.038052 4.2398467 4.427302 -6.262154 2.1531844 -0.6564416 -0.570249 -3.0811849 -2.063829 -9.752803 2.155775 11.247825 4.2608724 0.8962315 0.43596458 -0.7932668 3.1976414 -1.1073236 -1.0834084 0.04574552 -4.1139765 5.216483 -2.7615263 -0.39964136 -1.5950649 6.125806 0.97616696 1.5669454 -6.695922 -2.0872777 -0.37863708 5.81945 3.1614218 0.017038554 4.439715 4.0319963 11.879743 -5.1392884 2.7102194 4.7688994 3.931786 -0.5901416 1.1069914 -0.50914013 1.9517313 0.51895976 4.338907 5.6881084 5.5870037 3.7963455 -5.208464 -1.4082048 -7.969056 3.8725498 1.2383314 2.3921611 2.885596 7.950885 -4.184824 4.1082177 -6.4769826 -2.191677 2.3275719 -0.99100167 -2.5082397 3.844505 5.4088526 7.790591 9.93798 3.7465203 -7.281888 -1.1601049 3.264021 -12.645243 7.2245517 10.414011 1.3565997 5.657724 9.653848 -4.821496 -4.5867815 5.3348947 7.870919 -1.531775 3.7195942 3.0994356 13.791088 0.5802112 -7.578899 0.98283434 0.6551721 4.497003 11.590967 -13.958778 -4.806979 10.823175 -7.5955853 2.3787882 3.6378758 0.67719895 -6.954482 2.5121183 -4.567025 3.5015266 6.848236 9.995432 14.444557 -1.336135 -9.503418 0.8973689 -5.459039 -6.899627 6.358606 0.6251055 7.98734 7.5158386 -4.923677 7.667901 4.6261473 8.055954 -0.9784741 0.6190121 -3.1291254 -0.65635365 13.433281 6.3066993 -11.559932 -11.940349 0.5569693 0.33338478 -5.193647 2.3306322 6.1295204 3.5456266 -1.1300308 1.2553189 5.217483 7.5632944 3.1047316 12.23032 -2.2004118 0.10818752 -0.87750226 1.1554029 2.1967444 6.4640207 4.344733 1.5706781 -5.772507 -1.0228412 4.0025306 4.7390637 2.5373926 -6.5759387 0.45717764 0.32088292 -0.20031291 2.3218634 -3.841273 -0.8673566 3.8944178 -7.765104 -0.75238055 0.15775567 -6.699889 -1.3421553 9.152117 -3.5285425 -3.1842365 5.401631 -4.672816 6.209814 -16.157192 1.7714823 -4.8420615 1.8349646 -6.1140656 6.1365004 1.3742113 2.368715 -5.4515405 -4.832243 1.2766901 0.7704753 10.952295 1.044262 -5.612009 0.9655331 -0.75842166 -2.94249 3.2192893 -2.5049624 4.294888 2.733051 1.6932477 -2.333377 -3.753215 6.6540666 5.9994135 -0.48133585 -1.91523 0.640467 2.6441715 -3.5633297 5.4940133 -7.5161624 -5.772412 -2.8168886 0.794849 -6.0528336 1.1471488 -3.2925923 5.7977295 -0.5022563 0.6671426 -5.047379 7.247983 -3.6858022 -4.312755 -3.0076327 0.9605359 2.222405 2.8777432 11.666485 -4.0375333 -5.5417876 6.2226777 -3.3715413 -4.672402 -0.77182883 -2.5583706 -2.351254 8.471402 2.9312654 1.4373442 -1.8726496 6.3622417 4.234834 7.950268 1.5903108 6.9752555 -1.3347996 3.5380397 -9.119281 4.064307 -1.1144441 4.4467263 5.584836	2-palmitoylglycerol is a 2-monoglyceride where the acyl group is hexadecanoyl (palmitoyl). It has a role as an algal metabolite. It derives from a hexadecanoic acid.
135659033	-0.6581048 3.7058728 -2.537453 -2.8698614 -3.0544116 -3.8204687 -4.102303 3.5966058 -5.2548685 4.879414 6.772792 -6.0450435 3.12225 5.931521 3.3372858 -3.952026 4.513704 0.42727917 -10.334677 3.7385519 -4.85985 -1.7790806 -1.4614054 -7.176714 -3.6262565 -1.9290498 0.20067489 6.7368836 -3.576713 -4.710399 -2.072317 0.3488936 3.301055 5.810724 2.4866061 4.967245 3.38399 1.997544 1.8186216 1.4591206 -2.4236412 1.2050693 -0.48802364 -3.0153205 -4.3479266 -1.441682 7.2095256 -3.2976782 -2.1994476 3.727635 5.966498 1.1029134 2.4404926 3.7616248 0.6465577 1.9860967 -3.244711 -3.8317728 -3.1601005 -1.1694772 0.64878047 -3.498466 1.8466096 5.3540964 -1.9496937 2.3609612 0.78710353 0.77027994 -0.09161582 1.8676991 0.6981379 3.4601326 -5.7085567 1.2208097 -1.8976694 -0.96568406 -5.5933785 5.2053123 3.8750207 5.850295 -0.66245836 -3.1402187 1.8269609 3.9070673 -1.0473427 -2.4904056 1.0636024 -0.9418919 6.8835497 -1.5833254 -1.8411609 -5.135971 0.6367179 1.4680724 0.47273076 2.1219196 0.5833163 -0.9220522 -3.4939227 0.92617244 0.3076632 -1.9534442 -3.4079475 -3.265154 2.6303127 0.552345 0.36541095 0.11274445 1.8193195 2.374873 -3.4592564 -3.0043125 -7.0707335 -4.017177 2.0686948 -3.05231 1.7659776 0.77358973 1.5141246 6.6376405 1.3841887 -0.5679689 -4.2599297 -2.1706727 4.921808 -6.3759446 6.049011 6.6761827 -0.123430625 3.1342583 5.224396 -1.5240502 -7.287211 2.2917523 5.293063 0.6028715 -2.2104092 -3.951374 5.470483 3.3470294 -4.378155 -0.81437755 1.7067477 6.229708 10.661969 -7.9102173 -3.9363375 4.2353635 -7.2085857 1.6917713 6.1794543 -5.0973907 -10.935519 2.9576545 -1.7725433 0.19508392 3.0282745 2.765259 2.705647 -6.096318 -1.5996168 0.6951111 -3.5530114 -2.886507 3.848937 -2.7692182 11.5421715 4.992532 -1.5609837 -2.9011827 -0.115890995 1.0240455 4.926669 -0.9345499 2.4394581 -2.5313208 7.507961 1.604816 -5.4651484 -1.1200691 7.0931683 -4.0558567 -4.6872816 -0.714324 4.3705273 0.78266066 -5.7794833 2.387675 -0.19662613 0.25702304 8.274552 0.7350563 0.57350075 -3.319786 -2.3824916 0.9542261 2.9160414 -1.6244355 1.2577163 -1.1728554 -0.7507106 -6.4166064 2.2174132 3.9881306 -1.7054268 0.15736409 0.67619306 -3.256359 6.3144336 2.0735736 0.17469732 7.22256 3.1525457 1.8890934 6.263801 2.534356 -2.8304615 4.1492443 1.3304601 -0.34868136 2.1538785 -7.890007 -4.115748 -1.1505738 -9.91649 0.8020395 4.7869577 -2.8746438 0.41183513 -1.9631432 1.2284776 7.4216228 1.2201793 -1.3635685 -1.3223326 0.052377075 -1.6018589 0.7128782 0.61927855 -2.0119798 1.8883185 -5.1901045 -2.9903975 -0.70760983 0.0754484 -1.6387818 3.1857564 -1.1416539 -4.907225 2.9423032 3.1554134 6.809623 4.959808 1.8025193 -3.5092573 0.47660932 3.3465722 -6.410065 -0.059451617 -4.820971 -0.6757718 -2.6938632 -6.2115006 0.8011081 -5.6758432 -0.7507373 0.49461907 1.7686411 3.0448782 3.547728 -0.21086054 -1.1454583 2.8228495 7.5001454 8.5569315 -4.496954 2.027066 4.992063 -0.16739276 -1.3387687 -7.6040864 -5.1832743 -5.6888347 4.7850266 6.1331506 -2.6438768 2.1604726 -0.5508603 5.064539 1.4667057 4.3853517 -0.51839256 6.6224046 -3.4369478 1.7494648 -4.492184 0.7640162 2.9863627 1.8801528 2.0266714	Benzylpenicillenic acid is a penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring. It has a role as an allergen. It is a conjugate acid of a benzylpenicillenate.
5327035	0.15345995 2.0859098 -4.193138 -9.211096 -5.161238 -2.3937333 -4.033914 5.008378 -2.6697578 6.3275943 8.373747 -7.9800177 7.4907303 10.549273 6.7988176 -6.2958155 8.090681 -0.61074144 -15.811808 -4.7643785 0.48502657 -7.569591 -1.9346894 -10.734484 -1.9903104 -2.2082644 3.2820644 18.79358 -5.9931364 -5.958269 -1.2327534 -0.8249327 4.6670923 3.9614315 8.267821 7.351992 -0.5139701 5.2357707 0.9021367 -1.4033504 5.812153 -3.3366787 0.2101605 -11.73523 -5.9656105 2.189085 4.048639 -0.011823375 1.6142642 8.787637 7.95819 -4.2604265 8.809096 11.015767 4.148717 -1.1941165 -5.3418155 -5.1453285 -1.9147708 -6.416753 3.6673439 -6.990331 0.015306599 9.9270935 -5.1366935 2.3945353 2.5574262 -0.39091626 5.302461 1.7629297 6.6632795 2.5411983 -10.560398 0.29428867 -3.8399405 -1.5276275 -7.720489 6.051512 8.701185 -1.003717 -4.849287 -1.3257059 -2.5859346 4.4598575 2.256085 -0.65167826 0.38588685 -4.52753 8.941875 -3.4057834 -2.919602 1.4946694 8.911224 0.6505119 0.759859 1.6907316 5.7390366 2.3429563 0.2351068 -1.2185904 2.849543 -6.567077 -10.145633 -4.691672 -2.06206 4.56894 -0.7343708 -3.0057814 6.4799314 0.48551315 -4.2142406 2.4081624 -10.93468 -2.9872158 -1.2943231 -6.093231 -2.1802435 2.4095218 5.2708797 13.883413 9.07239 2.1598787 7.152261 1.9125371 4.359058 -16.037733 9.407026 7.2850356 -3.3781948 8.661368 6.88172 -1.353071 -12.369215 4.0408406 11.970653 0.40570122 -2.7416015 2.5764234 19.029331 12.832638 -9.076433 -1.4914732 -4.5346403 8.363179 8.124226 -23.734612 -3.4505286 2.1337056 -15.055573 2.1665902 -2.6838403 -2.1862137 -21.18463 7.8472548 2.5145814 -1.2864802 7.541589 11.342646 13.047218 -9.394344 -14.367157 3.8879812 -2.053762 -10.523799 5.8163505 -1.7200291 3.895847 12.633684 -6.2538805 0.4643106 2.4093084 10.259208 1.7717323 3.2874815 -5.269126 -3.59912 11.625007 9.58505 -6.6051736 -4.177055 2.8729613 -0.67251515 -10.304059 -2.7465703 8.790736 0.7456429 -8.282029 2.5838196 0.73174876 3.7825644 3.0271764 11.701457 3.7848797 -3.2311902 -1.1529465 0.6312857 6.2010994 -2.0015223 2.2261364 3.2700157 0.15447529 -2.695578 5.4857593 5.4622407 -3.6406496 -2.7609553 2.27494 -5.5159993 5.471589 0.9597631 -6.937605 7.12687 0.9862803 -8.619335 5.2439756 -2.8861036 3.1533551 1.299008 7.340726 -3.7280042 0.24277472 5.7436566 -9.1481495 4.5033116 -13.956495 4.7960916 0.6324769 0.6056415 0.6376115 -0.76331973 3.8100986 6.054861 -3.1495304 -7.077873 2.4507809 1.5426474 1.5651212 -4.9122787 -3.069387 -7.9717226 -0.75605804 1.6892786 -1.35728 -3.813911 -2.0240493 3.2772403 1.7604342 0.4492709 -4.282001 8.391948 2.130829 1.6294768 1.873817 0.7323145 0.009624869 -4.3265266 6.281257 -7.377348 -2.026275 -5.535017 -1.4560843 -12.22001 -6.701702 2.27463 -3.9447253 8.042735 4.1423445 3.9128182 3.5233772 0.3792301 -2.657148 -3.40977 4.7306314 8.741394 2.0850616 2.9598482 1.7690675 5.4588957 5.2357006 -1.3074895 -14.746092 6.8925076 -8.864387 0.8115009 8.3494005 -4.1267962 0.14054082 -0.2998103 12.59197 7.007433 8.2468405 4.6013913 7.6715217 1.1267843 -0.5168299 -8.068493 3.784466 3.8405693 2.2288792 2.53565	2,3-dimethyl-6-geranylgeranyl-1,4-benzoquinol is a polyprenylhydroquinone that is 2,3-dimethylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a member of hydroquinones and a polyprenylhydroquinone.
5291	-0.10584214 12.528903 -5.9005094 -9.933799 4.0949116 -7.7948365 -15.78958 8.798698 -7.4812026 4.868881 10.300784 -11.205932 1.008209 15.258531 5.3210535 -4.365302 6.6000175 2.6808333 -11.105157 7.5323796 -9.625732 0.62118274 -5.756297 -12.159034 -0.07643554 -1.4911228 -0.51159376 14.044189 -6.5743437 -7.5844493 0.84335643 0.6282888 4.6509247 7.218693 -0.22696377 6.827962 7.5055103 4.3545403 -0.011229165 -2.147176 -4.9342504 3.1658976 5.1308675 -4.201634 -4.7631745 -4.2459707 14.212374 -9.659923 -0.9130924 4.775438 10.287015 0.29757816 6.3935046 3.9751787 -4.0830684 -1.7071786 -4.0673556 -5.7790475 -9.864026 -0.5445174 3.0609462 -2.0209126 -1.3917989 3.7648203 -3.7337089 3.4882262 -3.044874 -0.025734026 -1.8803772 5.1497846 -0.40962872 1.9471027 -5.825299 -0.4741109 -4.753434 2.3687916 -5.7484007 10.232491 11.835639 12.413834 0.47042197 -6.597928 3.9527726 3.1797652 -1.9478388 -3.978821 2.5894372 -3.2986848 14.068427 -7.249093 -6.626448 -10.679519 -2.823231 1.5147592 -0.73849875 4.298537 -3.4255466 0.50323 -11.12331 2.9537632 -5.115973 -8.717703 -10.264999 -5.08096 5.4609537 1.4597287 -0.17192653 -8.498769 -0.24113756 6.778427 -6.514587 -6.3429112 -7.495631 -5.429766 13.833214 -9.219678 6.0191655 5.559097 4.367564 10.991837 2.8343396 -4.628741 -8.842994 0.43147424 15.725357 -10.699625 14.605657 10.795225 1.7651905 4.2429914 8.6694 1.7989095 -16.394363 7.0595236 11.667769 4.623448 -3.6982992 -8.665747 5.1556063 9.751999 -2.460815 -2.1675878 1.2092258 7.1326137 12.786076 -11.297366 -5.891917 6.816395 -14.361852 3.2711318 15.064746 -7.797837 -16.277391 1.6713316 -4.0784316 -3.9041278 3.2693093 1.9927237 3.8135562 -12.229697 -1.7975022 -3.1194968 -14.185109 -4.8564343 6.1693153 -9.429976 17.55581 6.0184784 -3.6194448 -6.3119936 -3.174126 -6.7657065 13.213882 -3.1696212 5.47024 -6.2970214 3.9935374 1.1913115 -9.166627 1.0699309 13.170303 -0.8063173 -4.8191032 -0.7388839 9.245254 0.38717583 -8.630048 6.93994 -4.9800024 2.3270473 18.036053 -6.453286 -0.85982305 -4.4753118 -8.736785 -4.384536 -0.40419188 -2.3818934 1.2665997 -1.7477076 6.0002294 -15.468828 1.2727513 3.624879 0.0181811 8.73359 2.6022472 -2.6088243 11.843334 7.7437453 -0.53104186 11.580963 5.6487894 8.079295 8.766185 4.0583224 -2.398219 2.305467 -5.570167 -2.2173347 8.126894 -18.949091 -14.672124 -8.235602 -10.875532 1.8551192 11.772401 -8.925056 2.6213217 -4.6719623 -3.9989707 11.453748 3.8863368 -7.1247416 -1.2788775 4.663101 -3.252692 1.7636932 4.6668897 0.38254315 2.1940613 -11.530182 -10.054599 -1.1205132 -3.131787 -4.6498494 8.404102 2.6488194 -9.567377 3.5466669 7.6026425 10.62641 12.755453 -2.5832822 -10.687584 2.6039066 8.814972 -6.98945 0.88555074 -13.857944 -2.516423 -2.836338 -10.615131 8.810629 -11.917258 -1.2646483 -6.2875085 1.9333884 2.6735125 8.894286 1.8053865 -0.9895061 3.1472554 13.208758 19.78381 -13.006851 3.3179078 6.374752 -3.79342 0.7771638 -13.52576 -10.473359 -6.378392 12.072545 6.7728605 -5.320985 6.254623 -2.6782146 5.080226 -5.4880333 3.9964411 -0.049963325 12.085206 -7.0081162 2.224322 -9.202661 2.4791255 3.0103407 -1.9744422 5.4629445	Imatinib is a benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an apoptosis inducer, a tyrosine kinase inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of pyridines, a member of benzamides, an aromatic amine and a member of pyrimidines. It derives from a benzamide.
24778770	4.3401885 8.412746 3.1805844 -7.5094304 3.8576264 -8.843974 -3.8766687 5.6096168 -4.01249 5.5981436 11.483673 -7.8607874 3.1741102 2.25086 0.12203857 -6.3276596 -0.36338997 5.9204264 -16.5793 1.5180539 -4.986951 -7.206721 -1.6085905 -11.431051 -7.8376327 6.659789 -0.5756986 14.390241 -6.8910103 -10.385233 0.051487647 -7.0326853 -3.587562 6.404584 12.098716 8.223381 -3.6403935 17.856533 -0.5696025 5.9963274 -3.556714 -6.2797155 -3.573297 -6.686418 -13.583307 2.0434399 1.7734029 1.8907597 -0.79864186 4.2466226 12.395356 1.3517399 9.272605 4.19779 9.245558 -9.563778 0.71113586 -1.7085197 -3.243852 -6.6658983 -0.14173579 -11.958716 3.4438994 14.539463 3.3031008 3.500498 2.9060183 -3.6510708 8.081228 -4.3287673 0.5659356 2.0896423 -9.003904 7.077601 -1.719374 3.0371017 -9.161474 7.9160233 3.5697842 5.678165 -7.351817 -1.4778771 -0.8165779 7.577231 1.4951715 -1.0839016 6.5689363 5.380331 16.21992 -6.6140833 -0.67194605 5.2328124 8.834522 -1.98318 -3.9270513 0.961996 7.705134 -0.6783792 7.759087 6.544335 7.9094 4.7857537 -5.0935535 -1.4694362 -13.576463 3.5059872 1.2181443 -4.980409 5.8511305 14.00183 -8.234466 1.5776167 -13.818328 -2.2835486 5.8784785 5.7040052 -4.1774464 4.874995 7.233297 9.505966 15.376629 1.4725387 -7.1381865 0.19629163 6.1330824 -25.956968 15.002674 18.278334 0.6955843 13.13708 12.90348 -7.657808 -8.292499 6.8948884 10.973797 0.10123475 5.7368383 3.4901614 19.42708 4.256193 -7.506433 1.0510778 -0.69617796 5.4245157 16.511402 -20.16693 -2.2266815 15.953996 -12.114878 0.7743875 4.412261 0.9328292 -14.659596 2.4430053 -4.73144 5.980403 6.020612 14.578249 20.8958 -3.54159 -13.613008 6.4290185 -8.364497 -9.859334 10.753583 -2.271891 8.334572 13.338672 -9.044893 9.810132 10.155385 14.877789 0.45174468 3.656134 -2.9191675 -1.6483159 21.75547 7.395035 -10.793612 -13.891782 1.5625913 3.1068993 -7.926565 -3.2517679 7.94328 4.858054 -5.6670256 3.050437 4.0510283 8.014132 6.567835 18.868738 -0.25349766 -2.7324493 0.5583327 0.4960131 4.0253806 7.5037947 3.5107677 2.8481224 -9.825048 -1.6649942 4.182684 4.788311 5.230045 -3.8472927 1.4810381 -0.6099101 3.535136 3.9303422 -6.259974 -1.9705687 3.0945761 -9.788333 -2.2272036 1.4697963 -4.599173 0.42360675 14.680593 -2.207772 -4.21509 8.533057 -7.8874707 4.9947724 -19.995695 -0.20757827 -7.5717006 0.77135015 -4.136292 6.530851 5.4594736 6.4421062 -5.60614 -8.439985 4.405217 1.3305572 14.896852 -2.3130343 -8.768888 -2.2583802 -0.47963503 0.41063505 4.3135443 -5.4835806 5.032061 2.5588675 0.830826 -0.32179245 -2.7161295 8.811423 5.625522 2.8203712 1.0896504 0.68315214 2.1218255 -2.168441 6.745246 -8.904999 -6.499446 -5.3318586 5.024803 -7.009322 -0.9986168 -7.283596 10.452494 0.37216568 1.2795049 -5.3533792 8.853457 -5.255764 -6.274324 -2.3126545 5.465803 2.8726802 5.746341 14.70558 -3.494168 -7.658674 7.70961 -4.252335 -3.4663272 -1.5501466 -6.406331 -0.94934475 10.186848 3.9266758 4.6647363 -5.1266956 6.7095237 4.473886 12.283319 4.3265014 8.809516 -4.5984497 7.8576164 -9.965226 -0.5795117 4.321389 5.0063486 7.4284377	1-[(9Z)-hexadecenoyl]-2-acetyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl and acetyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
20841634	-0.3089709 1.6623316 -2.7656164 0.9968222 -3.5505152 2.9589224 0.20074695 -1.3816285 -1.288481 -2.1052153 3.312156 0.3606062 1.3676709 -1.8921676 1.2816991 0.17751569 -0.2373499 -1.7071638 -4.6223726 3.882523 -3.3705428 -0.9960211 0.0072863325 -0.4615636 -3.1241298 0.2906087 -2.5959747 1.6856194 3.2109337 -3.5790005 -3.2587485 -1.413362 3.7181287 3.7491982 1.7469447 1.0008016 2.0224922 -0.98212403 4.268607 -1.0303099 -2.4311342 -2.4786408 2.1072204 -2.6747606 -1.3186038 -0.81450343 2.7883341 -4.0770106 -2.27318 -0.76885164 1.5421298 0.49545413 2.0521877 0.9575718 3.1799064 4.816276 -2.962868 -2.17563 -1.3334917 0.8072585 0.29761437 1.3897238 0.6968296 3.064409 -2.7557845 2.8336287 1.8171253 0.76466334 -0.54081005 0.3341696 -0.2337541 5.0504117 -0.30612755 -1.9856576 -1.1235985 1.51353 1.0111938 2.205532 1.11187 2.2518582 0.19159023 -0.74445003 1.5838467 1.0053746 0.35378113 -2.542063 -0.45580396 -0.9108293 3.5777466 -0.22541454 0.9941759 -2.5833268 0.6245005 0.77596366 -0.7890076 2.6702602 -0.027921036 -0.34997934 -2.6217897 -0.123747125 3.5918396 -0.31513298 -1.2882994 -1.5400892 1.1483316 -0.13033307 1.434104 1.1792144 -1.0927845 2.2599878 0.22865568 -0.7239411 -0.29519734 -1.0542549 -2.810615 1.8006239 0.17613465 0.37827298 -0.73358214 -0.32856923 -1.6235636 -3.222946 -1.0445734 0.42577037 -1.9251442 -0.49829352 -0.6499445 0.65436536 0.9805126 -0.1450494 2.2411375 -3.9829056 -4.147869 3.5076761 2.114816 0.7833597 2.0326698 -1.329749 2.4019747 -1.0549997 2.3483353 3.2442873 0.16178097 -0.49780056 2.222765 -3.0702426 -3.562264 2.993109 0.5529684 -1.0856849 0.2788735 -0.7620901 0.10990207 0.13089034 0.51457125 1.6977324 3.322542 -0.47686583 -4.341254 -1.334608 0.8910201 -0.99106425 -1.7184585 2.7217023 -0.81552047 -4.2471952 6.012247 2.247274 -2.4341335 1.6821356 -2.3693023 -0.8056755 0.7016509 -0.40153927 2.3107305 -2.4648092 0.5388176 -3.2581918 -0.19952843 -0.7058984 0.75462186 1.2473359 -0.96618354 -0.9313476 -0.35603988 3.1330001 -4.139088 2.7572653 -0.6715042 -0.51584697 2.949649 3.1404295 0.9006348 -1.0467638 0.50603354 -0.012723796 3.1013315 -2.1306283 0.7571555 -0.26148129 1.887085 -2.058108 3.8272433 0.5279293 0.90645486 -0.5620621 -2.062263 -1.6597857 -1.4287806 -0.27466047 -2.0864053 2.765086 3.3247142 -0.49156055 4.8382096 -0.41437185 -2.444453 1.7117286 -0.3865667 4.9103103 4.9220448 -4.425758 0.31269872 -0.7476703 -0.7541573 0.43262655 -0.37482852 -5.5014277 2.335761 0.27011657 4.0365086 2.5582924 2.06478 1.6471131 1.1216333 -0.1147701 0.2083339 2.2053466 -0.68985134 3.2267087 -0.49083444 -5.0213003 -0.48973984 3.445304 -4.6813564 -1.5459857 3.1688783 -0.6733002 -5.3229885 -3.07567 -0.7079363 -0.06532699 4.2713428 0.2926917 -0.29256126 0.18163529 0.46499264 1.3083982 0.10732421 -1.3904437 -1.2730739 2.5898216 -0.8648057 1.3801798 -1.3201189 -2.9313834 0.15029992 -1.3155094 2.3520539 0.35430428 -2.0348806 -1.1072953 0.5227577 2.2496817 3.0205946 -4.806697 0.94161516 2.3638637 -0.86079526 -2.3829927 -1.9075025 -2.0509076 -1.8624492 1.9425796 1.814506 -0.005697489 -1.5001881 0.7225457 -0.85687524 -0.17000946 0.6357147 0.71398664 -1.336899 -2.820058 4.3029485 2.9645183 1.0631257 3.1525362 -0.83143634 -1.1617359	Hexachlororuthenate(2-) is a perchlorometallate anion having six chlorines and ruthenium(IV) as the metal component. It is a perchlorometallate anion and a ruthenium coordination entity.
2724	-0.2900424 6.081433 -1.1500725 -3.4767866 1.4362911 -5.8003144 -6.083259 2.25632 -2.1134841 0.6172682 3.9645033 -3.6314914 0.022872478 0.41338068 0.27357858 -1.0205861 -0.20101553 0.74994797 -9.442072 2.7627869 -3.7553713 -2.1673803 0.06760453 -5.2415714 -1.1803595 -0.070413515 -0.8974138 5.0232935 -2.5108328 -4.3882504 -0.18563099 -2.027534 0.5177593 3.5011525 1.1301101 3.3280554 0.06412856 3.311369 -0.008961331 0.115349084 -3.7162201 1.9630126 -0.1164847 -4.2657495 -3.2128708 -2.3347404 2.496101 -1.1883947 -1.2751946 3.4310837 4.996192 1.8665444 3.423608 1.392201 1.2544091 -0.24287924 -1.1946611 -1.9564289 -3.7425852 -1.3285414 -0.36839098 -1.7446089 0.8474823 3.4142761 -0.87639004 1.6140504 2.4567251 -1.1432767 0.0019819736 3.6479886 1.564228 3.450318 -2.2853637 1.4047639 -2.8652222 -0.1884296 -2.979476 3.8047984 3.9234815 6.5555754 -0.48099855 -2.6971338 -0.1828361 0.41280377 0.3657028 -2.021236 1.65763 2.6962326 7.4497523 -1.2013236 -1.8691024 -3.7426865 -0.23414701 1.3977267 0.7329535 1.4021723 -0.08222684 -1.0278883 -2.7460132 0.8237643 1.6828213 -0.8724993 -4.042796 -2.682814 0.5546646 -0.28485382 -0.079288885 -2.13062 -0.45133156 2.8161583 -0.79877174 -4.2362475 -4.7527 -0.82704943 4.526648 -1.1958611 1.4230828 2.119106 0.51809454 2.2910752 1.8247592 -1.9365065 -4.209103 -1.0696241 3.4089458 -5.1882477 4.6679935 5.837789 0.34034488 1.4922103 4.922802 -0.9663055 -4.5606303 3.9300318 5.4011154 2.1624496 -2.1987789 -0.3351295 4.2844815 1.4274544 -1.1874555 -1.5594875 -0.7997166 1.323698 7.938709 -7.928777 -1.1112874 4.2724876 -4.5087767 1.0895654 5.604256 -1.0834742 -5.4339676 0.6392908 -0.20367925 1.5568875 5.126625 2.6851478 3.4630811 -3.9327269 -3.699144 -1.1738876 -2.8575995 -2.6070411 4.4642854 -3.0351946 9.773125 3.4129112 -3.9973812 -0.05041374 0.6333695 1.556635 4.2207947 -1.8279324 1.8463539 -2.7051592 4.950887 0.7248712 -4.482439 -3.3228674 2.8827188 0.38362825 -4.9552064 -1.0974896 3.0686333 1.3829925 -3.6677904 2.0681381 0.14395286 1.332918 5.50998 2.2643619 -0.2109982 -0.76930964 -2.7316747 -1.1022458 2.5039485 0.5823905 -0.24904877 -0.63046813 -1.4821492 -5.433554 1.2834164 2.5911386 1.3306063 -0.5802987 -0.80357593 -0.16387813 3.0382147 1.9983917 -1.417785 2.6642468 1.8649799 -0.48010162 2.1524866 2.2562027 -2.476005 0.68044525 2.7077713 -1.3691459 2.5210462 -3.6736925 -4.355558 0.30073538 -7.6083198 0.5224153 1.2744182 -1.5143306 -0.9979837 0.30917537 2.0666783 5.8227267 0.010512546 -3.0299344 -0.3502804 0.53283024 3.611038 -0.11843492 -1.7846649 -1.0548214 1.5173577 -1.2372701 0.37354612 -0.33722585 0.92777145 -1.9028506 1.6974219 0.28576702 -1.7245227 2.5237353 1.9778603 2.7459152 1.8724738 -0.3508207 -2.69606 -0.25224432 2.9523377 -4.0608797 0.107705586 -2.583844 0.46990514 -2.1818948 -1.61064 -0.029759511 -0.8890835 -1.2647425 -1.5239754 1.354748 1.557972 0.127209 0.385874 -1.2452247 0.4499183 3.1456373 7.6554036 0.48638546 0.5049237 0.24534747 0.69731957 0.46798858 -3.391005 -5.0721717 -2.4111629 2.525181 3.6411464 -0.38114485 2.9471445 -1.3902411 2.9859335 -1.0552231 2.8930547 1.219331 5.5692706 -3.2862113 3.3745494 -3.6321008 0.53518724 1.3537483 1.3994852 3.8918266	Chlorphenesin carbamate is the carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant. It is a carbamate ester, a member of monochlorobenzenes and a secondary alcohol. It derives from a chlorphenesin and a carbamic acid.
54691342	-0.53664756 2.4290452 -3.3375475 -1.3808501 -0.31817386 -3.861757 -2.7943673 3.1764483 0.8400318 0.7577337 4.3682833 -5.891315 0.35910487 8.398613 3.6708267 -1.2255617 5.538745 -0.28843874 -9.943613 1.9312348 -2.3061986 -4.7927313 0.28458944 -2.5537107 1.3522998 -0.9634629 -0.5548786 6.413391 -2.2337644 -2.4937615 -0.6549772 -1.0179875 3.8005726 3.723938 1.8429772 3.9955814 -0.44883442 1.7482688 1.0920783 -1.3358204 -0.041709457 0.5238255 -0.55403066 -5.636773 0.21804711 -0.05513207 5.4845195 -2.2089698 2.333291 4.50315 3.0451236 -0.061959796 2.5314317 3.9881802 -1.7280811 1.2178313 -3.8783631 -4.032426 -2.2477129 -2.041229 -0.88266444 -1.42531 -0.37275404 0.42751527 -1.9247121 0.19987032 1.2809948 3.8413756 -1.3337772 2.9448857 2.7453907 -2.1135569 -1.6401021 -0.5923609 -1.7870675 -3.1897554 -3.3566954 6.7828255 6.4392595 5.9834185 -0.1718968 -4.19146 7.233024e-05 0.8230415 -0.38480705 -0.59861916 -0.36852473 -1.1020334 5.573795 -2.5433605 -1.7193445 -3.8437052 -0.19362499 -0.26237544 0.28821582 1.9979179 1.1992679 0.6614423 -3.3034728 -0.040169626 -0.22563986 -5.496054 -5.516904 -1.4078659 3.2121563 0.8216996 1.0710765 -1.7266728 2.5722027 -3.0904984 -4.410153 -0.28228652 -2.0499809 -0.43638158 5.8630786 -2.848615 1.0503775 -1.7020289 2.3394108 5.6386304 3.065471 -0.07083376 -5.1480756 -2.4004095 4.6951976 -4.1363263 4.0865307 2.5464785 -3.210126 2.5402284 2.7461753 1.3238132 -5.2898135 1.0306652 7.4610105 2.679454 -1.5072032 -2.196667 2.918779 6.3172574 -1.5143491 -2.6943648 -1.8870536 4.575633 6.7813783 -3.1099796 -1.2251477 2.390717 -5.209588 -1.2929101 5.635989 -1.7307808 -10.658391 1.679179 -2.6517963 1.2463527 4.670044 1.3332162 -0.56454146 -5.322433 -1.3181484 0.7969735 -1.6811656 -3.7968514 5.7160873 -2.9411304 7.7121577 4.416262 -1.4095017 -3.607209 -0.70261496 1.8835824 5.035137 -1.5197691 0.72166514 -0.48222858 2.8896158 -0.09551574 -1.4793787 1.7127252 2.9068565 -2.5208461 -4.8019867 -2.981553 1.995988 -0.96131825 -3.7791226 2.3283648 1.5042837 0.8739665 4.8201222 0.12809704 0.23163942 0.4688573 -4.692019 -0.23858774 1.435225 -2.5435138 -1.4549918 -2.1711397 -0.25978073 -5.9471292 1.7914714 2.5401316 -1.181936 0.23146257 0.34858784 -2.0571618 5.1108747 0.94536877 -2.039447 5.4571257 0.5284049 1.0319583 1.6827283 0.26428348 0.22077572 4.2316074 -1.2800064 -2.5624046 0.36058873 -6.509661 -3.8179462 -0.4132898 -4.3614326 -1.6943572 5.320011 -3.3371506 1.6332836 -4.304226 3.6036198 6.1499114 1.6629157 -0.15261263 -2.7363343 -0.07487461 -0.42678124 0.018325321 0.9280756 -2.2854662 1.2695149 -4.6032486 -3.815569 0.23271325 1.1778136 -0.82866114 2.62031 0.40727234 -1.2728128 1.611568 1.4082819 3.1152036 2.4851584 0.5359462 -2.5621688 -0.33238417 2.4282942 -4.775865 1.3243086 -4.6181355 0.8467221 -3.3246806 -3.0851119 4.1158676 -4.0231857 0.88060355 -0.2065863 1.3024864 0.5763684 4.052135 3.602513 -1.1219879 0.7174719 6.0374312 5.9663877 -1.9556648 3.9034765 3.7140996 1.3370144 -0.7688931 -6.2172146 -4.548348 -3.270393 4.197027 3.4317596 -4.3479447 1.9070252 0.68234277 4.2648225 0.24802351 1.405561 0.0104821855 5.1434507 -2.1677217 0.88533455 -3.7147176 1.8028202 -0.3312343 0.39076737 0.6265091	3-amino-4,7-dihydroxy-8-methylcoumarin is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing additional amino and methyl substituents at positions 3 and 8 respectively. It has a role as a metabolite.
21953369	1.384219 1.5898246 0.42589423 -5.513083 -0.49268007 -3.8928657 -1.0136319 3.822476 -3.210942 1.938828 2.685454 -6.6689553 0.027607553 -1.6998589 -2.1921036 -3.5150163 -1.8750994 1.6148969 -4.937735 -0.3196908 -5.270522 -2.9417806 -1.5114716 -8.573267 -1.639785 4.6891665 1.088469 6.273709 -3.5328853 -3.9646103 -0.047863692 -4.413826 -0.90348554 4.622596 4.7968335 3.6225016 -3.334778 8.268358 -2.4735157 6.032257 -1.5800512 -5.827601 -0.083892405 -1.5067087 -7.4379883 -0.31174335 -1.2734729 1.7076604 -0.37039012 4.2535467 5.0104423 1.7866393 3.9280918 4.508003 3.005469 -3.9719563 2.2004929 -1.8623571 -0.13767147 -2.2107885 -1.3672299 -7.2443914 1.2305341 7.886824 2.8022318 0.61591995 0.9031337 0.04952564 1.9744427 -2.1140385 0.077015996 0.87052315 -4.473398 2.0968714 -2.734119 -0.81572574 -1.327874 3.04077 0.8362337 1.963609 -4.147618 -1.5200422 -0.8218136 4.129932 1.8024583 -1.0475012 1.5876356 2.648865 6.986167 -3.1942284 0.038000524 4.4544606 2.5176039 -0.6357648 -0.46155354 0.67597 0.4149429 0.65542567 1.8185602 4.6117344 3.2716908 2.0548046 -3.0890985 -0.84221745 -5.705185 2.942008 -0.051356345 0.4425367 1.9620214 5.525094 -3.2086813 2.443845 -5.9491596 -0.61096627 0.5341584 -0.8633624 0.82363236 1.9847429 3.2254484 6.531113 7.2785664 2.4658926 -4.271511 0.15990897 0.77177656 -8.733837 4.709595 7.159303 0.91447634 2.4498994 8.641622 -5.2597837 -3.3196547 2.0822926 3.135673 -1.6285613 2.7554624 2.0288801 9.9748535 -0.95487726 -4.785951 0.51850826 -0.37486598 4.298436 6.6814184 -10.220241 -3.1104188 6.1224456 -4.605571 0.69427025 1.0988852 -0.89481544 -5.721257 2.0852053 -2.535681 0.7609464 3.437069 6.0265975 8.286268 -0.2793577 -6.5034094 1.9654937 -3.1479251 -5.886196 3.6813262 -0.7176151 3.4426968 5.8060575 -3.1833289 3.9832537 1.3517272 5.628917 -1.070736 1.2346605 -1.662154 -2.2164948 7.492481 4.188027 -8.0243 -9.91814 2.7118769 0.89167774 -2.6817093 1.6202185 4.6444283 2.725333 -2.3734057 2.0888903 2.9551454 7.554708 2.91171 8.667976 -2.261022 -1.1589279 -1.7262172 0.2441274 0.93024105 5.140223 3.2571316 0.4611019 -5.023903 -0.2426031 2.4541495 4.0496273 0.14668384 -5.16257 1.7063279 0.62976915 0.91338277 0.8878044 -2.3276644 -1.5587236 1.5503027 -5.5824885 0.5618054 -1.34474 -5.2318006 -1.3487223 4.8431726 -1.4179881 -2.0499077 2.6433482 -3.8295004 2.8459182 -11.894975 0.9413743 -1.9462742 0.98063755 -5.6008224 4.8868737 -0.0076136477 1.74484 -4.905797 -3.2471843 2.0831418 -0.024353458 7.0748835 -0.34926566 -1.6783776 1.0351326 -0.94906306 -0.8240217 1.8944703 -1.6963743 2.7888367 1.5476985 1.3153665 -0.6129172 -3.171418 3.2104888 4.6553516 -0.49718153 -1.3673236 2.0298257 0.08634652 -1.6535332 4.071924 -3.9600394 -3.8399487 -2.2836814 1.6607147 -3.644449 -0.2482638 -1.6229111 3.0814312 1.4409494 0.27743578 -3.9611468 4.6950626 -2.216448 -3.4385834 -2.8405602 2.0655928 3.035999 1.383781 5.478487 -0.42174017 -1.5012479 2.5756664 -3.4874063 -4.963324 -0.23843189 -2.3538098 -1.9066305 6.0066953 2.022893 0.3176084 -0.123024136 4.120605 3.0316584 7.340864 2.5474317 3.9700415 -1.6345247 0.43362668 -6.0594735 2.5430315 -0.20675671 3.1982982 3.5530243	Isopentadecanoate is a methyl-branched fatty acid anion that is the conjugate base of isopentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion, a saturated fatty acid anion and a fatty acid anion 15:0. It is a conjugate base of an isopentadecanoic acid.
71668333	5.649799 6.2889547 2.58297 -6.6300464 -2.6028233 -5.6053705 -5.508251 3.320471 -8.92951 7.432018 11.809952 -5.8206997 5.9800944 -0.06060654 0.7253026 -5.755015 4.8712144 5.1490145 -10.459547 2.378702 -2.3118463 -4.095641 -0.8288413 -10.217261 -5.0726914 5.0311856 4.661237 11.802384 -5.33208 -7.2121596 -1.9834898 -5.7729335 -2.7640057 5.036645 12.023242 6.85615 0.068358615 8.553034 0.65580344 7.0959945 1.1312722 -7.457396 -0.37207305 -1.3053424 -7.2960653 4.30615 -0.6884664 0.56351614 -3.5159779 1.6867576 8.249485 4.913275 5.6917086 6.2809167 1.7817234 -4.701705 -1.4691529 -0.28670466 1.2136519 -3.6477456 0.7320449 -7.0965543 -1.7576643 10.001957 2.6305993 1.6907954 2.2039335 -0.2939222 5.8240933 -8.450115 5.2453847 -0.7538737 -5.9165387 0.6742284 -2.7878244 1.5587173 -4.679559 6.596435 3.461996 3.471693 -4.388075 -0.93517816 1.2284112 9.371581 2.0534449 -1.0526541 -3.4823174 0.43201533 8.586533 -6.038896 2.2644238 4.740333 6.9251904 -0.8187899 -2.7420487 -0.3655628 -0.095157266 -0.35489607 0.41285133 3.246655 4.2777586 0.6138508 -5.346665 -2.0101016 -7.445217 5.3731027 -0.5902706 -0.9076593 4.524378 6.242802 -4.1106133 1.236288 -11.257084 -4.5720806 -0.6515142 1.2743237 -5.297123 6.5809903 5.75839 9.082874 12.725748 -1.0913787 3.534105 -0.17557658 7.01251 -16.27323 8.242657 11.269664 -3.113092 8.25149 9.425099 -7.0924754 -5.1287656 3.219847 6.748432 -3.7279012 3.142198 -0.40959865 12.394045 4.099228 -2.1085234 0.92093396 2.2010446 5.311077 8.109985 -15.051001 -3.9896004 8.480069 -5.743994 -1.3136201 -1.8520215 -1.198003 -8.847552 1.4866704 -0.5494407 0.08630249 0.51716036 7.4795237 12.979553 -2.5706823 -11.889973 6.6075325 -0.41448486 -5.650913 8.426378 -0.9177161 2.3958876 10.662064 -4.5941133 5.1679707 0.07559377 8.365443 -0.7359389 4.0460677 -1.3478523 2.0812716 10.990826 3.359865 -5.7272887 -6.122217 3.4679713 1.4547224 -5.9544907 0.06003648 5.8709226 2.257225 -5.5717254 -0.3336 2.1019156 6.552819 3.1133404 11.421762 1.1732824 -2.0660827 1.7749621 5.5305285 7.0467234 3.5495331 5.457284 2.0270517 -1.8546605 1.2252115 2.406926 1.0694697 1.3635857 -5.43329 1.9542502 -3.631319 3.661862 -1.5490155 -3.6370668 2.4757104 7.0711813 -8.353741 5.3125935 -4.6581798 -1.296804 -7.3264656 5.9155216 -2.6478925 -2.5475647 9.971099 -6.8048625 4.0932913 -14.575392 4.942339 -5.5592127 -0.6858832 -4.6707807 4.534735 3.6915715 2.3115075 -1.5564467 -4.927664 2.3825371 -0.95490724 7.961593 -4.6140475 -5.91011 -5.6191974 -2.2371082 -1.4035407 1.1063087 -3.138602 0.27996117 4.1618814 -1.6724563 1.2803872 -4.3400555 9.554446 8.089723 1.5397933 -1.1816466 1.6334713 2.3764987 -4.792289 9.65129 -2.8868759 -7.123802 -6.59624 4.5207524 -6.3085003 -3.3513694 -3.9885368 1.411304 3.315633 6.5528445 -3.3525968 7.8117485 -2.9263003 -5.1341257 -2.0907886 2.7467773 4.0735593 -2.057734 10.165834 -0.26573005 1.7504995 5.111018 -4.6777377 -8.097797 6.2309084 -4.2450614 0.23023093 6.293424 6.4769554 2.1779447 -3.3314848 6.2483816 6.8251514 6.9926643 2.8432872 3.141292 -0.5301887 2.7659569 -1.7660229 2.457053 1.9268649 3.0641649 3.1955848	12-oxo-ETE(1-) is a oxo fatty acid anion that is the conjugate base of 12-oxo-ETE, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 12-oxo-ETE.
11322503	-1.1629177 4.9035172 -0.88717824 -3.9445598 1.3025637 -7.213416 -5.8661456 3.1804326 -2.789168 2.0434418 4.4148235 -3.9430046 1.8915188 4.992255 4.0807533 -0.97595066 2.9934154 1.597541 -7.6112475 3.102855 -3.0354967 -2.341978 0.87576485 -6.4381456 1.0277066 -1.8784748 -0.45557272 5.9256005 -2.577307 -3.0702095 -1.4454296 -2.2172775 2.079114 1.8228064 -0.62983036 3.4009886 2.6542873 1.935912 0.06680833 0.29181087 -3.0631444 2.6623313 2.4408438 -4.548403 -2.0442405 -3.0100832 5.6463265 -1.7928051 -0.7617888 4.4047937 6.371494 0.72023714 1.9583482 2.6711802 -2.0015779 -0.6949122 -3.7489398 -4.4910097 -3.299951 0.47993493 -2.3378112 -1.1217676 -1.013193 1.8387609 -0.5040408 1.6588595 -0.51691306 0.06645319 -0.638447 3.832276 0.6533172 2.4804351 -1.7206931 1.930624 -2.368052 -2.3810005 -5.0012317 6.0884485 4.6606436 5.8916907 1.3276756 -3.1745772 1.0389249 -0.52004504 -1.2846904 -1.6791348 0.83109474 -1.3183997 7.5455403 -1.9976232 -0.61169505 -5.4937916 -0.16754425 1.780509 1.0300528 0.2779346 0.7976104 -0.28755572 -6.1026244 -0.34508345 -1.1253984 -3.2735565 -4.7478456 -2.917129 3.4575262 0.6730397 -0.06469661 -4.9516826 1.5875336 0.06836167 -1.8800079 -4.065991 -4.0017085 -0.9991034 5.490716 -3.1492658 3.1410844 0.33443627 0.6818751 4.3174253 1.3875371 -0.80703896 -5.0481334 -2.1280673 6.8508763 -5.9221025 3.2630255 5.4366064 0.83046955 0.6932789 4.2816715 0.6800277 -6.062461 1.3343974 5.552484 4.589644 -2.7897549 -3.9750285 2.3730106 4.218848 -1.9636196 -0.13684447 -1.5546578 2.8048098 9.200838 -7.5436425 -0.93239784 1.2110966 -5.5663614 2.3249593 8.532847 -4.1455736 -9.836401 1.8443943 -2.2801957 2.1190886 4.138248 0.6594208 1.2392334 -6.8978095 -2.7427435 -0.74787474 -2.3808615 -2.5266721 4.6448264 -2.469211 10.814957 3.1079457 -3.4649985 -3.2153156 0.25969362 0.10278268 6.004783 -0.126333 2.941171 -3.2369366 4.4907765 0.52012813 -5.9077873 0.10020408 6.50134 -1.3606111 -6.838891 -1.5268089 3.6167173 0.030906871 -5.46735 2.5203223 -2.1776698 1.5150459 5.73224 -0.992635 0.32890126 -1.8037579 -5.396359 -1.6422826 3.8523684 0.17498529 -1.0371746 -1.0197197 -1.1402152 -8.319291 1.2493538 3.3657987 -0.42542213 -0.48972517 1.1722162 -0.9859794 5.5415435 3.4021406 -1.1567931 5.199863 1.5508337 -0.2745759 3.5741415 0.9404959 -3.7535481 1.790471 1.1951426 -2.9045486 2.2799034 -6.0789948 -5.788995 -1.1075726 -7.324818 0.40469778 5.073266 -0.74619067 -0.2743879 -3.417139 2.9778407 8.025544 1.1131772 -1.6722486 -3.0471146 0.9512377 -1.3106368 0.3355066 0.44849387 -1.0981234 0.18537009 -2.8756418 -2.461423 0.73513067 0.304936 -3.3525279 2.3340576 -0.021321727 -2.971695 2.6251578 1.9808576 5.441637 1.7070326 -1.5359255 -3.5915647 -0.48497933 2.4727745 -4.868617 0.802108 -4.5732274 -0.5968719 -2.8624892 -5.250178 1.3452821 -5.277941 -1.9941018 -1.9379401 1.3671879 0.581421 3.7610297 2.120132 -1.507147 1.2696931 8.2013035 8.021688 -2.9481728 2.2805474 3.3775685 0.36921573 0.11458428 -6.0273876 -6.387764 -4.201651 5.007847 4.002292 -2.386634 5.029255 -1.4853601 4.360079 0.22556895 2.2907171 1.5787828 5.2433577 -1.2872869 2.4365456 -3.4264598 2.788958 -1.627248 0.88812375 4.025785	Benzyl 2,5-dihydroxybenzoate is a benzoate ester resulting from the formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with the hydroxy group of phenylmethanol. It has a role as a plant metabolite. It is a benzoate ester, a member of phenols and a benzyl ester. It derives from a 2,5-dihydroxybenzoic acid.
25886395	4.0009236 8.946121 -0.4714673 -4.446755 -2.1907654 -7.724468 -5.248502 3.06954 -3.9634597 6.307759 6.135674 -5.614368 -0.21739206 4.2535677 0.33607283 -2.5716033 4.9398623 2.7477093 -11.978018 4.1312585 -5.072921 -7.827841 -4.0605803 -8.123197 -5.7701864 7.086281 3.9608145 11.691866 -2.5415485 -6.0773134 -0.013439268 -6.067731 -0.653633 7.1684785 12.511257 4.329063 -0.8832268 7.6743145 -3.907348 3.4482837 -1.8641163 -4.3700023 2.5472498 -0.41204363 -7.613798 -0.41528443 -0.45830318 1.8052583 -1.5814161 5.6706977 7.769381 1.8086001 7.397615 4.590689 3.4642282 -2.5253434 0.46241325 0.5781095 -0.030846804 -2.8728077 1.6931157 -8.062496 -0.45427102 9.798033 1.4817861 -1.446889 2.9040413 1.4664654 3.533187 -7.0490084 2.4007702 1.1619824 -5.810373 1.0301542 0.11248699 0.32553792 -5.319675 8.849826 2.7045336 2.1249206 -5.1977882 -2.982396 2.980564 6.801059 2.5070484 -3.213689 0.45663488 -0.23824853 9.048817 -6.7878547 2.2732139 3.0337713 4.4505477 -1.5708203 -2.656285 1.5926647 -0.5076246 0.6005463 1.1876675 0.32321227 4.1161547 -1.2860699 -6.9575014 -2.7744753 -1.2608721 5.2880898 -2.374874 0.23120072 2.1591733 6.5562654 -6.448279 0.048936017 -7.256773 -2.9058 3.6738532 -2.0843 -3.6649034 4.444027 6.95056 8.037172 10.407906 1.39752 -2.546029 -0.7642692 6.743792 -15.131924 9.4816065 10.024307 -5.9715257 7.7181473 8.690268 -3.0308197 -6.1118946 3.285007 10.854722 -2.081621 4.1375074 1.7955948 11.074072 4.7800384 -1.6819614 -0.039699875 1.5052743 7.2204647 8.729515 -10.451999 -3.4293249 8.554034 -7.105566 0.15208444 0.9975526 -0.61879075 -11.116709 2.3223164 -1.9554018 -0.13065794 5.975437 7.56036 11.332015 -4.58373 -12.408762 4.582445 -2.5548532 -6.2072277 4.6937027 -1.2585127 8.098889 8.138328 -5.836327 3.1017427 0.26263863 9.009871 0.8217816 1.2096254 -2.2899022 0.26373494 9.528006 6.097395 -4.6169667 -4.3472085 0.7842566 1.7478241 -8.858103 0.6200783 5.6672134 1.6314336 -2.1053436 -2.031976 5.2191515 6.2727942 3.1444445 10.580575 0.2240675 -1.1362027 -0.29783747 5.447018 5.52103 3.8959718 4.2909465 2.1139877 -0.8906261 -1.0957526 3.0714166 4.637574 3.773024 -2.8776736 0.5857899 -4.2508583 2.6135733 -0.20868494 0.1509728 0.88569033 3.9695535 -8.643825 1.9493321 -0.2944795 -1.3039347 -5.6022105 3.2731745 -3.9444275 -0.8216044 2.2613976 -3.932789 5.4616704 -12.428037 -0.6121799 -6.362663 0.6591239 -4.6042986 4.075416 3.5960782 0.3282063 0.5331246 -2.627157 2.0708249 -1.8495214 9.105133 -1.8138939 -5.7293997 -5.90784 -1.9553126 -3.9734478 -1.3996831 -3.0200334 4.402449 2.1966853 -1.7864714 -0.4359792 -4.203688 3.5007362 8.886905 2.3918674 -2.6242669 5.0074964 3.3215446 -2.1626978 9.54756 -5.0802817 -7.6119475 -3.0781314 1.9815644 -4.7765436 -2.6640277 -2.9790354 1.1769959 2.256367 5.4699287 -3.9389715 7.843129 -1.6885232 -3.4381483 -1.3912401 0.9882526 1.994651 2.793198 8.875694 0.16504571 -1.2846528 3.7710614 -3.7812285 -7.86143 2.1147914 -1.8232992 1.6728921 7.474939 0.9847682 -2.983364 -2.639588 8.849148 5.2568164 4.705394 -0.058405794 9.19309 -2.2238972 0.6304519 -7.7715654 3.5809743 -1.6598148 3.3517327 4.3248024	11-dehydro-thromboxane B2(1-) is a thromboxane anion that is the conjugate base of 11-dehydro-thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-dehydro-thromboxane B2.
86289774	0.89000034 3.0597565 0.5633149 -2.8526537 0.0892115 -6.737178 -0.81334186 2.1766753 1.9621084 2.7258017 0.78908455 -3.5757725 -3.110695 2.347115 0.72782546 -0.60298413 2.7916183 -0.47031316 -11.724485 3.8816054 -4.1731625 -7.812878 -3.5279067 -6.386065 -4.3425436 3.3966851 0.5006361 6.390889 -1.6804103 -3.9480388 0.5193982 -2.0437448 1.0326236 5.5034966 8.257335 2.7560265 -3.2025356 9.031949 -1.7052045 2.3719366 -5.7302356 -1.0487665 0.8627825 -0.2266403 -4.4985704 -0.6101067 -0.49565482 2.0134478 0.040402737 8.509808 4.255034 -0.936967 5.1392636 1.5349902 5.700358 -1.2002304 -0.6485072 2.6586893 -0.43120673 -1.2205274 0.37338123 -5.645569 0.75080013 7.7111583 -0.21644405 -1.1379886 1.1581962 1.2347846 1.7332357 -3.8268561 0.42084268 2.0372226 -5.663615 3.9570673 -0.12578028 -2.6007168 -6.115798 6.1989794 0.6085176 2.3992047 -6.789756 -3.9187539 -0.43474394 3.450853 2.8753388 -2.3412607 2.6921895 1.4213383 7.1456637 -3.6972392 -0.13385883 2.6138344 2.3645391 0.51121986 -0.8958541 -1.3266611 2.5353353 -0.9760698 2.062303 0.19784737 4.6662393 0.42978728 -5.468305 -1.7987114 0.8281955 4.20849 -1.551745 -0.8378956 0.6606748 6.025041 -4.7205224 2.774441 -1.2042174 -0.780249 5.302363 -3.8929186 -0.87017107 3.2423344 4.83878 5.2278714 6.007888 2.3594835 -6.465463 -2.0492992 3.0257037 -11.9996 7.758866 5.4104915 -4.7506905 4.2975388 3.8683224 -1.690604 -6.9877396 6.4287004 9.056248 1.2234789 3.6776938 1.1756043 9.875761 5.0875206 -5.0480175 0.6176336 -0.048522748 3.475383 9.93395 -7.5177727 -5.623451 9.975147 -7.3498993 1.9668959 4.0879693 1.5864823 -5.5971947 1.4192407 -2.6669536 3.4035473 8.950046 7.2429385 11.302668 -2.7329404 -11.021816 0.80930865 -5.1067505 -2.6339898 2.861911 -0.9098282 11.172318 6.9994636 -5.8899393 2.3199399 4.6375103 6.6015472 1.7113264 -0.29037657 -1.8461767 -0.5733582 9.85037 6.2698708 -5.407932 -4.6370926 -1.477313 0.30270892 -6.2608037 1.316833 3.818281 1.0335653 -1.2259898 -2.4247231 2.2178798 3.2367449 4.5480213 7.1688027 0.32708508 0.16768736 -0.05095992 2.9715965 1.588217 3.400992 3.2551284 1.6043967 -3.2087498 -0.0029034764 3.7138398 6.7280273 2.0959055 -3.2164865 -0.5157189 -0.052974023 -0.5715485 3.0956888 0.10130473 -0.9825356 -1.6325839 -5.691552 0.043093383 2.5160687 -2.9729266 -1.5021809 3.6080709 -2.834926 -1.7681513 1.9741937 -2.826444 4.9307165 -8.27094 -2.240355 -5.1251087 2.0272598 -0.97574747 2.7570033 0.90521234 1.0565006 -1.2574195 -1.3639226 -1.3110662 1.0473988 8.364986 0.5132004 -5.881394 -2.6217074 -1.399011 -1.5448096 -0.13866973 -0.16766271 4.126829 0.5895703 1.7187135 -2.1788445 -2.161013 0.064691514 4.666537 0.6197426 -2.6217246 2.61402 2.245706 1.4637911 3.9270878 -7.542405 -4.3355646 -0.7725773 -2.7338517 -4.03022 -0.5401984 -1.8021472 2.1725318 -1.6152419 2.678162 -2.5271702 5.3651776 -1.8374918 -2.619351 -0.46344146 2.2829432 0.5106451 5.3406024 7.395344 -2.3132758 -4.6683717 2.3718553 -0.16661462 -2.458249 -2.039111 0.9425769 -1.2087301 4.688291 -3.2881658 -2.0681932 -2.0127952 6.9024415 2.4551053 3.7767363 -2.6241612 8.777266 -0.95954835 1.7446132 -8.3241825 1.613976 -1.6402715 4.256222 4.26262	Oscr#14 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 8-hydroxyoctanoic acid. It is a conjugate acid of an oscr#14(1-).
5889665	-0.79122317 6.573413 -1.9139005 -4.2577777 0.30422565 -7.541009 -12.631195 1.4732854 -6.1524835 2.8726797 11.300086 -8.3539505 -0.6128899 10.502567 3.6649363 -0.4939281 5.9028554 2.3908772 -9.373503 7.556535 -4.9414935 0.47170198 -1.767316 -9.637708 -1.1723351 -1.2196372 -1.7930317 14.044383 -2.8699944 -3.750478 1.6008149 -2.6714787 4.8230133 6.3887534 1.8965864 4.4274445 3.887221 4.070364 0.20224863 -2.607175 -3.913602 2.1954184 2.3849907 -5.2571273 0.38308868 -6.4605417 8.460121 -9.640093 -0.781595 2.0846093 7.9284053 -1.8327898 4.9072123 2.354609 -1.9604522 1.4431076 -4.9395785 -3.8707917 -6.2800584 -1.2458842 0.4373592 -1.2970567 -3.4572163 6.640323 -0.4326496 0.15947315 0.16881059 -0.5378858 2.0786793 2.123003 0.78676844 1.6798623 -0.8546709 1.5830401 -2.5296757 -2.1221511 -5.2852483 11.598682 8.887597 8.458538 -2.0213218 -6.9133 -0.17696844 1.3857102 1.6733308 -5.3927445 -2.306103 -3.3132358 13.333958 -3.1619294 -3.220892 -6.522259 0.7578584 2.0586565 -0.74699306 2.8821855 -1.7527057 -1.9117005 -6.0725007 0.15047178 -0.36082485 -7.0526805 -7.4122295 -5.1164904 2.991626 4.5518565 -0.6958645 -7.950027 1.691501 5.591986 -2.3971736 -3.9571342 -5.763178 -2.3930895 9.369955 -5.0351534 1.9518987 3.6886132 1.4123144 5.379949 1.8778641 -2.6159863 -2.316943 0.3236391 8.050724 -9.720238 8.56115 6.775194 -1.7301718 3.5615714 3.392457 0.11575157 -12.637614 6.7825584 7.948689 4.1841373 -1.0032581 -2.3989983 2.6631887 5.8732104 -1.7994978 -0.31029335 1.0625811 3.430287 7.852632 -8.643702 -4.107239 5.6647296 -6.19234 1.9870692 6.3452783 -3.851728 -7.4896007 2.2026129 -0.67205477 1.6634222 3.8286352 -0.22853446 4.2899904 -7.2029724 -5.6916842 -2.4444609 -5.198817 -3.4888716 5.723601 -6.0005403 12.624147 7.9601865 -5.6440434 -3.0418766 -0.39390075 -1.2869506 6.4048824 -1.6700679 3.6540942 -3.299659 3.0424647 1.5561869 -7.637734 -0.193319 7.966453 1.1904087 -6.319188 -1.4780155 5.7103043 0.5580045 -7.3746157 2.845754 -1.8985586 2.0998392 8.66563 -3.9783769 2.3817084 -1.8642759 -5.53523 -0.81403357 5.107981 -3.2196178 0.8924944 0.36269897 3.2114065 -5.7041802 1.9462277 4.3075747 2.809011 2.4562845 1.6042528 -1.4321618 4.5677104 5.126822 -2.7776628 5.279485 2.5465677 -1.0713345 7.754463 0.1618081 -1.2227836 -1.1314467 -2.829906 -0.63847876 7.9869504 -7.9583316 -9.118922 -4.671314 -6.4569716 0.8373214 5.8890657 -3.6598396 0.55595386 -2.1908822 1.4624422 7.900969 1.3185333 -3.02354 -0.14684492 3.1181402 -3.5358918 1.9409157 -1.9569421 -0.99261785 1.059759 -6.089503 -5.355219 1.1931286 -4.4924693 -3.2217598 5.511055 1.7481508 -8.108001 1.8842142 4.3159866 5.9380517 9.213618 -1.7443774 -5.9946804 -0.01057747 3.7921 -3.8322942 0.10842195 -9.0909815 -3.6452293 -3.9079952 -5.9995055 5.399653 -7.2705975 -1.8200366 -4.962405 1.2532214 1.3509616 5.3092546 -0.25865152 -4.1092043 2.2300947 6.96718 12.667285 -6.5429506 1.0377908 5.2233114 -3.6053505 -0.045646627 -12.923059 -5.012295 -7.6210165 7.217581 2.7176952 -3.1293347 4.6006556 -2.2912583 3.6497684 -2.1380906 2.802985 1.6436863 8.688058 -4.6214075 3.8152647 -5.773132 0.12890655 0.16529214 0.86742437 7.614623	Dimethomorph is a mixture of (E)- and (Z)-dimethomorph in an unspecified ratio. It is used as a systemic fungicide used on vines, potatoes, and greenhouse crops; only the Z isomer has fungicidal activity. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains an (E)-dimethomorph and a (Z)-dimethomorph.
6992022	-0.19653234 3.1854365 1.8061094 -0.6292217 -1.2685753 -9.885391 1.2720301 -0.21385065 5.1617064 1.7803476 -0.6949644 -2.2645028 -3.9770925 2.0184035 0.79509735 -1.0669706 1.3899338 -3.1671968 -8.459468 4.203574 -3.2397394 -6.470139 -4.434998 -2.8775687 -3.4770157 1.767635 1.318874 1.8643504 0.7795613 -1.9598585 -0.2919275 -0.8493422 1.909628 4.238928 7.139382 0.4788074 -1.4918025 3.114046 1.572366 1.8134742 -5.23359 1.3078899 -0.4686502 0.63371223 -1.0904411 0.8439954 -0.07643613 1.9026518 -1.7543589 7.6469555 3.6536374 -1.0597425 4.04349 0.60486233 6.4362435 0.96785957 -1.4861951 3.160655 -1.5457891 -0.0172484 2.2898803 -2.7559268 0.053057835 1.5156236 -2.9713924 0.59808886 1.9342952 2.557343 -0.88132656 -3.6553311 1.4024462 2.6560004 -4.0235667 0.38956338 -0.55183935 -3.67268 -7.0135636 3.7625124 -0.15389672 1.0168097 -3.2570505 -4.9831114 -2.3873138 1.0603405 1.8789284 -1.0408299 2.971677 2.045704 1.6612073 -0.62527055 -0.4848585 -0.73475206 -1.4073344 1.9396727 -1.2258633 -1.4100022 3.8223882 1.3001989 -0.36160398 -2.1668687 3.67845 -1.6268537 -5.6433816 -0.30223945 4.102376 1.2854927 -0.907494 0.4647781 0.528802 0.7063589 -3.3095555 2.148327 2.2401888 -0.9760566 6.0925684 -4.2597713 -0.80552584 1.8638057 4.7113304 3.153488 4.3566394 -0.17934006 -4.5021257 -3.0273738 1.8210748 -7.01883 6.2862372 3.7897604 -5.3835454 2.9461792 -0.013611816 1.7695698 -4.584595 5.3812413 9.099196 2.244803 3.123293 -1.2397239 6.87947 5.0398097 -2.3009593 -0.3459837 2.0367024 2.1201308 8.695463 -2.741786 -3.0859363 5.5533595 -4.017374 0.6049533 3.638301 1.2726998 -3.6762757 0.09737402 0.59164196 2.1109285 7.801967 2.17344 6.5321054 -2.386707 -7.8061895 1.3783411 -2.5884185 -0.8434722 1.7402585 -2.5371096 11.744928 2.9289777 -4.650155 -0.2708251 2.9835546 4.2940536 3.2086027 -0.1875542 -0.6663717 0.7620742 4.280651 4.94388 -0.32896638 0.22280726 -3.3220732 0.77699125 -5.33047 -0.3660759 -0.15816204 -2.5161433 1.0725075 -3.3545702 0.9356419 -0.26755413 4.019015 2.7738936 1.4975641 3.1208582 -0.95263517 3.001969 1.7873286 1.0414863 0.22061974 -0.27132684 -0.2703452 -0.360822 2.3524528 5.9424033 1.435909 0.15625675 0.31257057 1.0074121 1.0417583 3.8283014 0.6861408 -0.41005665 -3.205798 -0.6260282 -0.830019 2.7662783 -1.5205222 -0.5193938 1.7866213 -2.2616937 -0.5836191 -1.8358687 -1.1277683 4.158874 -1.6407498 -4.758308 -2.7313533 0.5161609 1.3093033 0.51812226 0.4182148 1.9641049 0.79412556 1.5039146 -0.85260606 0.3161289 4.448468 -0.5685287 -3.9635658 -1.8918366 -1.6213032 -1.4945385 -2.4541252 0.16803086 3.4955337 0.2964662 1.1443657 -1.3537862 -1.2745031 -1.7069969 2.2956638 1.5657464 -3.6193352 3.2760587 3.0437555 4.3427057 0.9154887 -6.4078274 -1.9726793 1.9099102 -2.8343763 -1.9802048 1.3104658 0.66054946 -0.5082678 -0.76925886 2.7244654 1.5088211 4.082147 0.0048796088 0.015475318 1.0402211 1.6594841 1.8378711 5.903767 5.6234226 0.73725504 -2.7626953 1.339956 2.3921423 0.117203526 -1.6478928 0.5797273 -1.0339392 3.8763618 -3.664215 -2.4598386 -2.1676989 4.6757617 1.8831972 2.9441957 -2.4750278 6.9539886 -0.89933807 0.4822039 -6.556113 -0.79420877 -2.3208818 4.1729107 1.4057761	Beta-D-galacturonate is a D-galactopyranuronate that has beta configuration at the anomeric centre. It is a conjugate base of a beta-D-galacturonic acid.
21145066	3.9222245 8.816763 0.46981344 -1.4685221 1.0365305 -9.946637 -3.6613991 6.165169 5.250131 5.1802325 5.1700244 -6.8607197 -2.6730928 8.479666 1.3133861 -2.8001747 3.593506 -0.21064663 -14.836721 6.060692 -5.217993 -7.8752375 -8.554481 -3.689852 -6.7072625 0.9745505 -1.2192795 6.345531 -1.7485032 -5.768765 0.018152557 -0.019674065 2.382277 4.5216694 8.961051 1.6802633 0.53841144 5.5789814 -0.940645 -2.686317 -5.4218264 2.3758607 0.7074066 -2.0757804 -5.1044536 1.4230237 3.297928 0.6267803 -0.547958 3.1657584 7.125953 -3.4521534 5.044091 3.3741148 4.8760524 -2.3425887 -1.8257117 -2.4631433 -5.611344 -3.7491426 2.3715053 -2.8785517 2.2467618 4.63219 -1.9951437 -0.546341 1.0026022 2.4132955 1.2622786 -0.8225597 0.69984955 2.2843688 -6.535187 1.6355454 -0.55108684 -0.17333005 -7.377413 6.7900815 3.2173002 2.5845108 -2.356595 -6.218157 0.527578 1.2699614 -1.2909727 -0.8349729 7.9441833 2.8308306 6.714747 -4.1008058 -1.9308589 -0.7161707 1.3903317 -1.2026103 -3.7834628 1.0940262 5.850504 -0.5398693 0.15193823 -1.3806624 2.63015 0.17409585 -8.49968 -1.4350528 2.2810736 -0.33419836 2.6478417 -2.1435108 2.4643812 5.7628527 -5.6347404 -1.3045202 -0.18761235 -1.8777571 10.441562 -2.7788682 -0.3045058 -0.9505205 7.1922684 4.481513 7.875853 -1.4470515 -12.733347 -0.49961522 5.607664 -8.265046 10.743961 6.008715 -2.0389767 7.105201 3.7206867 2.212454 -9.257477 7.481404 13.347376 2.3556845 7.2280993 0.06296326 8.4055605 8.03283 0.14073977 -1.1991005 0.43301687 4.732769 11.4549265 -4.3350396 -3.2413425 11.773111 -8.275765 2.0735114 7.9912267 1.1778363 -12.261002 -2.3713987 -1.9466126 3.9062412 10.187121 7.786669 7.3035717 -3.9988937 -6.1293945 -1.0746479 -10.460722 -3.3685641 1.9424047 -6.386512 14.1763 3.860732 -6.359353 -1.2940298 4.158813 2.0589862 7.498417 -3.9187007 0.2698242 -1.7600042 7.8950977 4.118162 4.720959 2.3667574 -1.9492577 0.6439748 -2.7079132 -2.6600168 4.315293 -2.443316 0.9551313 -2.3306184 1.735643 -1.4170499 6.358678 3.2666054 -0.078844294 0.8171153 -4.1791115 4.177672 -0.22752701 -2.829396 -2.7697496 0.382706 -1.7215602 -5.0000944 4.5550733 6.5425954 4.0373244 1.9778339 1.0457269 -3.631532 5.4903307 5.620519 1.6496555 2.7141783 -2.0826757 3.3070953 -1.9351628 3.7577133 1.3600779 4.215252 2.6003911 -3.3465872 -1.9979385 -8.616058 -3.4993691 3.6377542 -5.775183 -6.8239717 -2.0437984 -3.4632711 1.5528971 -3.5511653 0.501686 4.349936 0.928913 1.1358036 -2.0803306 0.27774957 7.3936377 -1.3868498 -0.65274596 -2.7218654 1.3212633 -5.2656183 -3.7449586 -1.0122849 5.116478 -0.46938264 1.3791332 -0.7831308 0.36295697 -0.5470351 3.5076606 3.3706896 1.3643596 0.33218944 0.9844574 4.460498 0.5301907 -10.191894 -2.8797998 -2.3647892 -2.340145 -2.1924722 -1.2129947 2.124654 0.7705158 -3.064453 1.1264272 1.0467227 1.0651548 0.48952907 1.167476 4.357513 4.385031 -1.9689612 10.728289 3.7543967 4.0014677 -6.765182 -0.195808 1.9683889 2.7291968 -5.7281857 -3.1332622 0.29157194 3.4571652 -8.048333 -0.7793602 -3.2955666 3.053834 -0.99485433 2.0504606 -2.3948095 9.475671 -2.5708773 1.4418778 -6.6760483 -2.0037014 2.2282097 1.1690496 4.006599	5-hydroxymethyldeoxycytidylate(2-) is dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 5-hydroxymethyldeoxycytidylic acid.
146170797	-0.10178647 6.7371345 -2.9258604 -2.2200313 -0.9595413 -0.9622445 -4.5968833 4.522453 1.4013242 1.7121181 3.7155843 -7.2006073 0.09465597 11.160494 -0.38533586 -3.6343265 1.715863 1.3524626 -9.696499 3.376495 -3.3772998 -2.668342 -2.7470815 -3.615802 -2.9128442 -0.54915917 -0.32276103 4.5858502 -2.2216992 -4.8094354 0.84576714 0.14910688 1.6964893 5.4691787 4.0951796 4.18133 1.2674025 2.625054 -1.1732801 -1.7061056 1.681535 0.17900509 -0.17836598 -3.0305784 -4.34268 1.0203248 4.095341 -0.055464976 2.020778 1.2447906 3.6583884 -0.36367127 1.4507192 4.2019925 -1.3390006 -3.1331258 0.5851407 -4.993996 -3.1335125 -1.2765251 -1.6683577 -0.8960841 1.6136458 1.6068314 -2.8431544 -0.7023328 -0.25238883 3.2162354 -1.3736281 1.5605587 1.8387151 -0.49930066 -3.6403534 -2.1726875 -2.7785685 -0.010121614 -2.0078154 5.880571 5.472911 4.760408 -1.1475371 -4.3939652 3.3278303 2.859592 -2.3742177 0.9096943 2.5928738 2.241027 5.3253813 -5.243884 -4.001301 -1.8806013 1.6130801 -0.50256455 -1.0390751 3.239155 0.047340468 0.30151737 -1.2071357 2.7168612 -2.6242938 -2.896212 -5.9112663 -0.7660934 2.4191535 -0.7726107 2.5721004 1.4949147 -1.0808841 2.9022796 -3.0218234 -2.085107 -3.8156753 -3.9396317 5.7401233 -2.1683927 2.1172953 1.4334569 1.9616477 6.16424 3.9623375 -0.6885505 -7.7644753 -1.7484225 4.076035 -2.8598084 8.555624 2.630157 0.38274288 4.169344 5.677747 -0.40710697 -7.9137626 1.8570611 9.531602 0.84769547 2.5667727 0.46567997 6.451213 7.496786 -2.0055406 -2.3356972 -1.800189 4.8706856 6.358488 -2.2372098 -3.7458286 5.728919 -5.288056 0.09010925 5.306096 -0.12452112 -11.342419 0.67742985 -1.9614362 -1.5764846 5.703006 2.698859 2.167905 -5.303151 -1.2548968 -0.6715339 -8.779442 -2.4351907 3.5912502 -5.7185707 7.2823186 3.266411 -0.39626437 0.18757644 0.49461043 -2.690321 5.210412 -2.7468345 1.1405737 -1.7417327 3.8661902 1.8940425 0.11400904 1.5390097 1.7841442 -1.7796667 -0.52139616 -0.31073055 3.325529 -2.5215433 -1.2962322 4.49611 0.24298784 -1.7240831 6.1240873 1.8953325 -2.1137428 -1.2245109 -2.4047978 0.5872443 -1.8817812 -2.4681983 -0.806022 -0.5650402 1.5635622 -5.176145 0.75825 3.3950603 0.34448776 3.8490396 1.1383729 -3.8303945 5.2618513 1.3317195 2.3210404 5.3203235 3.449562 5.8998466 3.1123133 1.9528728 0.1596567 4.2282605 -2.3629932 -1.7319995 -0.5254975 -9.534801 -4.4830112 -0.5965398 -7.251524 -1.9656259 3.3646908 -4.995833 1.703263 -4.245885 -1.3842247 3.907286 0.35815343 -1.918697 -1.2173029 -0.17746563 2.266776 1.4750185 3.5014167 0.16079886 1.3339983 -7.38404 -4.8831763 -1.6475661 2.228606 -0.37433326 4.615162 1.3911741 -1.5879481 1.0084232 4.7797966 2.0520475 3.8432722 1.1874261 -2.5183015 -0.6988456 2.245437 -4.539835 -0.5592328 -4.0419683 0.4610269 -3.05421 -5.4954576 4.524251 -2.786436 1.6328588 -0.07562764 -0.45828503 0.8486251 1.8833022 1.7767591 1.0684973 0.34581512 2.91469 6.8952603 -0.30836535 3.7731724 -0.93750787 0.27300924 -1.989126 -2.4473498 -3.114756 -0.8538992 2.189085 3.9886022 -2.2982223 -0.30478105 0.25125113 2.685273 -0.23155332 -0.6260017 -0.39148667 6.190815 -4.226106 0.3154348 -4.3336983 0.10682672 1.9814941 -0.33502018 1.59856	8-(2-hydroxyethyl)-6-methyllumazine is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It derives from a lumazine.
23615571	1.1833076 7.566597 2.692446 -2.8162057 -1.7165192 -7.6677446 -2.526309 3.3274763 0.36846712 2.0901763 5.2451706 -4.7567115 -2.6848996 2.345312 -0.06046129 -1.337736 -0.86479634 -0.9813032 -8.627418 3.3724754 -6.5151668 -5.510894 -3.7677143 -3.6509478 -4.0902843 2.5820065 0.71648985 2.5937717 -2.3880696 -5.618826 -0.051691767 -3.2101474 -1.6996162 3.3701866 5.560831 3.5434875 -0.8520795 4.8388777 -3.0734022 0.970768 -4.319291 -0.85379773 -1.7611166 -3.0539918 -3.415419 2.4887252 1.7035725 2.091332 -2.2974324 3.1213367 6.299398 0.0063247904 3.4935334 2.1843982 4.4496245 -1.0056326 2.0905678 1.4520167 -3.7607954 -3.0453398 1.3024583 -5.00277 4.1495414 4.5508733 0.01662603 0.11542389 3.5572207 -0.4539588 -0.14199494 -0.030826543 0.783659 4.1860943 -3.941107 0.6982238 -2.6180184 0.35166913 -4.411836 2.0781438 1.110317 1.6499761 -2.3556619 -3.9747877 -0.30079803 0.17689101 1.1392022 -2.9424386 5.5867715 4.199027 6.186733 0.17578599 -0.9939134 -2.600798 0.6145772 -0.66291004 0.022079516 4.255207 3.1579463 0.82779026 -0.054034814 0.7815546 4.5832944 1.7101588 -3.8100843 -3.506465 -1.4498577 -3.6495578 -2.2217977 2.7760956 1.7282028 1.9131126 -3.258087 -3.6700516 -2.7803063 -0.63716006 5.2117424 -0.28110456 -3.3689487 -0.16439077 3.3733752 2.6266806 4.6197433 1.8428048 -8.599949 0.57260704 1.7745454 -3.5161421 5.061468 6.9710503 -1.5880419 2.915938 2.6454268 2.3911414 -4.0919 3.0692954 6.3211355 -0.7600469 1.5908575 -0.6138117 8.367277 0.7365326 -1.7984455 -1.0041815 -0.29831898 3.4864624 7.1813817 -6.3559794 0.4688789 5.7103906 -2.4748766 1.4726555 2.5022795 1.2331722 -7.4280534 -0.230768 1.3129715 2.1378794 4.4794536 5.6603265 6.031284 -1.556989 -3.6616137 1.0024371 -3.2446904 -2.9162424 2.3966668 -1.0723047 6.7318435 -0.6313542 -3.4066818 3.3211474 2.2834697 6.04964 2.5131078 -3.1902664 -2.9599297 -0.05435109 7.893801 5.8312078 0.8236995 -4.966037 -2.7855446 -0.24713857 -4.685724 1.001469 1.532565 -0.67475533 2.1080794 -0.22777551 3.5500574 2.1965265 1.9914128 5.719114 0.4970764 -0.710629 -0.5121237 1.5864815 2.2914014 1.0814449 -2.5192723 -1.3862422 -2.7650867 0.59956086 4.043924 3.4746656 3.8932905 0.62664247 -1.5905037 0.5825114 2.7523365 2.464516 2.7198944 -1.5398737 -1.0297625 0.86370826 -2.574037 1.8863797 -1.1325499 1.9188695 6.2024345 -1.4651568 -2.0923376 -0.7587166 -0.09735198 3.452131 -4.485123 -2.783748 -1.763149 1.5681131 -2.912703 2.0477731 0.07576117 3.093868 -1.0801307 0.3556899 2.4745364 -3.8349252 3.844251 -0.92415726 -3.2369094 -2.2823818 1.0252796 -0.599258 1.2233734 -3.1817107 7.5424023 1.5600948 -2.558127 -0.31171125 0.64404905 1.9649125 3.4064374 1.2940735 0.9848195 2.3209295 0.7624049 -1.1525617 1.0459236 -3.9631295 -1.6501702 1.4740058 2.1600893 -1.6318623 1.1874522 -1.1153291 2.0628598 -0.030355066 1.1860174 -0.3496975 3.8085835 -3.5979333 1.955942 1.2371889 -1.1758851 -2.7992325 7.118427 6.610409 -0.34621686 -6.1385484 1.2853003 1.9163567 1.6982517 -1.0654341 -1.6127198 0.38895512 6.567033 -2.3469718 -0.96539044 -0.30276847 3.9240222 1.2556283 3.8917863 -0.4163345 5.436528 -5.6341248 0.4073437 -4.3861523 -4.285964 1.7962409 3.1575534 3.461432	D-ribitol 5-phosphate(2-) is dianion of D-ribitol 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribitol 5-phosphate.
86289641	-5.475958 13.909917 5.2542744 -1.4639976 -0.4096627 -38.50007 4.34129 -2.3037653 23.651527 8.048429 -1.191242 -8.23428 -19.693378 15.907751 10.619571 -3.649865 11.853161 -16.418406 -48.49287 20.719357 -11.43978 -30.832657 -20.213503 -7.8646903 -18.65912 4.2142086 2.9952927 13.359695 4.2365603 -12.701073 5.208883 -3.564859 4.208169 16.835606 34.746952 -1.2486856 -9.464875 19.899397 3.2320528 -0.29797894 -21.155115 9.8504925 -4.625455 -0.5679454 -5.369625 -2.3223925 -2.7159648 11.96647 -0.3555731 40.900826 14.404618 -6.5720396 19.550262 1.3261948 31.531523 1.7733089 -8.675819 18.800867 -8.103441 -1.8349892 8.1146 -13.426892 1.0344934 12.385511 -12.662861 0.81472135 9.320722 9.128204 0.015832411 -15.097367 0.7806119 8.139574 -23.037537 9.959901 0.43411803 -13.2129 -35.49899 22.181437 -0.15589932 6.9292903 -21.594612 -12.746454 -9.841713 7.171233 10.959787 -5.426909 16.098969 3.040264 15.262239 -7.3798604 -4.5407043 -0.5382841 -1.3132012 6.786524 -4.795747 -8.457446 17.000652 5.413933 3.9369504 -8.949973 19.306145 -4.700591 -25.373484 -0.58827335 18.843506 8.925186 -2.6950815 -0.6005406 1.4185448 10.019952 -14.845775 12.151169 6.2262278 -3.3447688 27.98481 -18.443504 -6.2659373 11.106031 20.28478 14.224927 16.91891 6.3835936 -18.879927 -8.012257 11.971467 -39.98353 33.354645 15.340899 -25.044214 16.100721 -0.12916833 6.6872144 -25.711372 32.895462 41.673775 9.626792 9.374123 -6.283649 28.859129 28.217499 -15.489623 -1.4655901 4.2722893 6.7715144 40.17286 -13.847399 -14.8787 30.281317 -25.072023 3.1840727 15.777567 8.557779 -18.745527 8.352462 -0.6135826 9.72126 35.179382 17.578218 37.262253 -10.749168 -35.962296 4.198278 -15.372242 -0.685682 9.95219 -4.6619596 53.694454 17.086586 -23.22437 -1.0991782 17.755514 24.583965 13.388807 -0.80301815 -6.5873723 0.87827754 22.287546 24.284035 -6.373468 -3.779493 -21.274502 4.094257 -20.440395 -0.1499466 0.59192747 -8.394818 3.2324286 -13.3349285 5.8299184 -2.097551 11.9561205 11.45686 6.407727 12.860313 4.6664486 10.902395 4.1947284 1.6389823 4.2568817 4.877002 1.2937047 -2.5484767 10.2941065 27.337374 9.66568 -0.54290354 -4.590241 2.4751754 -0.4070438 15.1486435 3.8290892 -6.325125 -14.728178 -8.501477 -10.332243 16.859257 -1.9323179 0.619331 7.719678 -10.082712 -4.3218064 -2.1214275 -0.94292164 17.497387 -8.376164 -18.237843 -18.761951 6.0263915 9.534328 8.4717045 1.3667111 5.9035053 5.7376876 2.091315 -5.2079854 3.3222227 20.802109 -2.3150978 -26.860657 -13.192854 -7.0103645 -1.3405043 -2.6109746 -3.5044136 15.943527 4.5929956 4.8538904 -13.293218 -4.581283 -7.564339 7.1827564 6.3846765 -13.007888 13.242024 11.899137 17.046385 0.04469785 -27.265446 -10.968245 9.761204 -15.471362 -9.445437 2.9275768 -3.2282505 3.1466238 -5.4317913 11.985119 10.085953 18.96343 -2.9414265 1.9796088 -2.2569475 2.9090948 2.3367891 27.921387 24.101456 -4.210448 -12.6733675 13.334591 12.704568 -1.3632696 -6.4402685 4.533406 2.7704113 17.154411 -16.291412 -11.363224 -10.155514 23.722532 6.9611373 8.370036 -11.793167 33.36458 -4.7481284 6.7031813 -29.100864 -5.326396 -8.897497 14.000754 6.879406	S. flexneri serotype 2a O-polysaccharide (O factor 9-negative) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of an acetyl group to 50% of the O-6 positions of the GlcNAc residue. The structure provided is representative of that in Shigella flexneri serotype 2a and shows the repeating unit containing the acetyl group on the GlcNAc residue. It has a role as an antigen.
9882094	2.6089804 5.722602 0.50308967 -5.2945786 -0.2914635 -4.591853 -5.4085855 1.8426459 -8.504017 6.292267 9.473876 -6.6615915 3.2442524 -0.5442618 0.29267335 -4.345615 3.0678065 4.6333246 -9.748854 1.0394374 -1.2803309 -1.0986379 0.6143408 -8.0131855 -3.6244087 5.5890822 1.2982649 9.036661 -4.1396737 -5.4878817 0.3738279 -5.0578876 -2.699816 4.7296853 10.170629 5.1446905 -2.5089977 8.703844 0.253446 5.7792344 0.39158988 -7.761813 -1.7606586 -1.7884207 -8.615111 1.6059647 -1.4321866 2.4206438 -2.4189982 4.5729694 6.364285 4.5260196 5.8768106 5.3136005 2.2396379 -5.009948 -0.78736234 -0.36416554 -0.07580449 -4.133414 0.19258046 -7.864647 -0.4783315 9.577894 2.8501084 1.1479344 1.7740315 0.3638398 3.2762127 -6.58025 3.0589628 -1.5280861 -4.1482515 1.5319537 -0.8830471 1.9736173 -1.6310115 6.1054916 3.413059 2.696554 -3.6239123 0.052434087 0.36234117 9.248314 2.7135918 0.038655426 -0.38326132 0.07094499 8.782599 -6.651874 1.482725 4.1780343 6.2063665 -1.9491485 -2.0183856 -1.1329948 -0.4018868 0.653696 1.9127846 4.4721956 4.1067777 1.544596 -4.7064238 -0.20878604 -6.6240315 4.692277 0.9052458 0.73183024 3.8075476 6.700571 -3.8569243 2.3923934 -9.163799 -3.5883198 0.15495034 1.3233368 -4.097503 5.8051047 5.2824945 7.9823093 11.094912 0.59225905 0.9791789 1.0070384 6.819897 -15.227447 7.8219395 11.06638 -2.2022884 8.168403 9.668954 -7.101088 -3.7908092 3.141322 6.428964 -3.6578586 3.5475137 1.1892412 10.551335 2.988809 -3.1908867 -0.48777142 2.3404188 4.0220594 7.9034505 -12.448554 -3.9849637 9.153602 -7.927531 -0.9083618 -0.07824567 -1.2938668 -7.9965935 1.9211211 -2.855242 1.3774469 1.5851836 7.873372 12.485755 -2.8446562 -9.257095 3.9899712 -2.0133448 -5.2412744 8.220083 0.83351225 2.7040849 9.213999 -3.504777 4.6920247 0.019838158 6.3779263 -0.30361596 2.9494512 -0.040929183 0.4551912 10.150822 3.1655295 -7.1672416 -6.531953 0.7436951 2.3235276 -3.6381824 -0.19567293 6.7011585 2.240002 -3.6401322 -1.0085406 4.472948 6.9052033 2.665372 9.661188 -0.10563278 -1.4790787 0.64231515 4.3545713 4.754008 4.578373 5.5019774 2.5816927 -1.9475492 0.48120624 1.838863 0.75088555 2.215575 -5.6508055 1.1531665 -2.7307708 2.1097374 -1.3137159 -3.4892485 2.2721221 6.3163533 -8.389634 3.5360959 -2.53554 -0.8214717 -5.20418 5.4759564 -3.2455313 -2.7645144 7.2656837 -5.7948327 3.269954 -14.8956175 4.3984876 -6.620954 -2.5470424 -5.7269816 5.5133038 2.989596 1.1726954 -2.8525078 -4.7986584 2.2604015 2.008883 9.903638 -2.4672413 -5.219595 -3.9452615 -1.8466387 -0.90750283 1.6769826 -1.679487 -0.6747005 3.2582457 -0.08597991 0.22095127 -3.2399945 10.111175 7.6195116 0.29041678 -2.261882 2.3965151 3.6521876 -2.7668824 7.818907 -3.3538535 -7.3494406 -5.997236 3.4302447 -4.9150314 -3.235933 -3.3764014 3.1776645 1.2982597 4.6229677 -3.1082594 7.820062 -2.205997 -5.8209357 -2.1496682 0.69588745 2.2331188 -2.1986027 10.388018 -1.3041577 0.77173424 6.850557 -4.576704 -5.722946 3.6908748 -2.6321132 0.31318408 6.3309536 5.974396 1.3316145 -3.190844 5.474325 5.2978945 5.092856 1.2540915 3.7838993 -0.40929887 3.6492157 -2.416134 3.8810022 1.1867622 1.0299532 3.0274384	(9Z,12Z,15Z)-octadecatrienamide is a fatty amide resulting from the formal condensation of the carboxy group of alpha-linolenic acid with ammonia. It is a primary carboxamide and a primary fatty amide. It derives from an alpha-linolenic acid.
78319901	1.0157845 6.313553 -2.6062381 -2.7020042 -0.23633185 -4.3439965 -8.921202 3.3633661 0.86609435 3.9491713 6.928413 -6.919592 -1.0925827 13.981591 6.095719 -0.59258854 6.9807954 0.5974565 -12.281434 6.6695585 -8.270885 -3.8217497 -5.5026965 -5.3371844 -6.0005035 0.24260111 -3.5830643 9.702846 -2.1271656 -6.1777554 2.157262 2.1909423 3.1944716 6.4298143 7.536401 1.436759 2.921944 5.721683 -0.2541532 -4.2615504 -3.4605875 3.234932 3.023283 -5.081254 -0.6414497 -3.611274 7.052013 -4.3742466 2.0602655 5.486246 5.8407793 -4.0296226 5.4175906 1.6936097 1.2133607 1.5093899 -3.7276137 -1.4194163 -6.6407156 -0.2860794 -0.22638828 -1.8677219 -1.3258152 7.086531 -3.5397294 -1.7182586 -1.4256209 2.6763813 -1.0497227 1.7772636 -2.2477534 1.3044996 -5.1277075 -1.5843706 -0.9929689 -0.22751522 -5.10022 11.00096 7.9729896 8.790244 -2.2647662 -2.9371774 4.2202883 5.7821436 -0.45831603 -1.9603313 3.7270782 -4.2720604 11.108377 -7.6292024 -3.3576643 -5.764705 -1.5058049 -0.62630665 -0.49653998 3.9923897 -2.3439722 -0.35851747 -3.2697473 0.3580618 -0.17519607 -8.579027 -6.763838 -0.88999486 7.7357173 1.7421768 1.1186063 -5.7679024 -3.3344257 6.9700603 -3.929062 -0.60010856 -3.255394 -4.245857 11.395222 -7.5563793 3.199443 1.1491454 6.6433153 8.598345 3.789162 0.015881583 -9.130444 -0.68679976 11.493999 -9.932194 13.545883 4.15547 -1.582228 5.656633 4.3852477 -0.41471094 -13.8301115 5.4780183 13.971775 4.6127152 1.0171549 -3.5444424 6.2377834 10.317367 -3.7320004 -1.9873835 -0.02914384 7.043135 6.58158 -4.725437 -5.762702 7.543111 -10.199287 2.3294926 6.3679643 -1.2664647 -13.392728 2.2665207 -2.2769473 -3.2862666 6.8511157 3.5971313 4.713173 -10.148108 -2.0143695 -0.28284407 -9.812626 -2.0279112 1.4784787 -6.0160728 13.123249 5.5688715 -3.1091363 -2.614808 -0.9311727 -1.0045493 6.1265244 -2.857947 2.3831708 -4.030214 -1.1803449 1.0144296 -1.0008059 3.312728 2.468151 -0.5402934 -4.047779 -2.2170303 7.124728 -3.9607968 -6.379507 4.2792497 -1.9094305 -0.66129667 12.276708 -0.7699597 -1.512698 -3.1153948 -1.5153792 -1.9987504 0.74372375 -5.160602 -0.036241546 -0.010357454 6.232018 -5.7531085 3.7304018 5.760298 0.5381423 5.6996155 0.3298762 -3.3130236 5.014426 4.587385 0.43114093 5.9681344 2.9495666 2.853804 6.0844555 5.838313 2.4162722 3.0824544 -4.459221 0.47813678 5.268417 -15.915738 -5.9207077 -5.1020465 -7.6771107 -3.5414386 3.5225995 -7.0745497 3.9897635 -2.0984735 -3.1522896 5.943422 5.8286285 -4.6422434 -1.0480857 2.2251198 1.8238019 2.178835 1.2219371 -2.8682902 1.2897745 -9.004459 -7.085367 0.17713143 -1.9350805 -1.9985476 5.0803666 2.4166086 -5.039924 -3.509628 5.8507457 4.663973 7.565616 1.4023125 -4.3303237 3.4727921 4.5098176 -8.963319 0.9724859 -7.1474323 -5.9091625 0.44266793 -9.744687 3.6493535 -10.1143675 -1.7603979 -3.4596372 -0.16953774 3.8635728 5.099933 1.3659203 -1.9564383 0.5473143 7.889171 13.895162 -7.5534515 2.0051298 1.7347533 -2.9455926 -2.900081 -8.319344 -8.271315 -3.0975199 7.0860696 2.5170233 -7.492216 -2.7143028 -2.402904 7.1457267 -1.455947 1.2661076 -0.74517167 10.144485 -4.4179206 1.2411556 -7.3001075 0.88543206 0.3014212 -1.843286 3.5394046	MLI-2 is a member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of indazoles, a member of pyrimidines, a member of morpholines, a member of cyclopropanes, an aromatic ether and a tertiary amino compound.
19081934	-1.3411459 5.7921257 -2.408968 -5.5583997 3.1099138 -7.1942763 -12.299404 4.2758365 -3.0125067 2.7099247 10.421269 -13.779478 -3.063669 12.082792 4.9130025 -2.9750636 6.6909475 0.18953729 -16.324923 8.673135 -9.008076 -4.405257 -4.1000543 -12.193021 -2.0959187 2.989873 -0.15986165 15.849425 -7.6034765 -6.8810987 0.88465464 -2.4336262 4.012947 11.285028 1.2044201 6.2960453 -0.21211362 8.731879 -1.2468952 -1.9219902 -6.2776957 0.7881427 2.8855512 -5.4206877 -3.5100453 -4.999492 10.267924 -9.13059 0.4313348 7.978923 7.493877 -0.20360273 7.733052 3.9773846 -1.2303417 3.116008 -4.4994755 -3.0469255 -7.1267776 -5.038248 0.6381105 -4.2181826 -1.6584285 7.4115586 -2.175081 -2.4800415 2.849488 1.8159682 2.2755883 5.8143535 2.864369 1.8410443 -3.9804006 0.8751469 -3.908526 -4.372495 -6.6176925 14.759042 13.127178 13.840863 -1.7055336 -7.6681376 -1.9005744 4.481059 3.4411197 -4.907102 -2.3524292 0.18043646 18.83128 -5.3586845 -3.7485392 -4.4662995 -0.97159857 2.063439 0.20059514 4.2235084 1.5191892 -2.0085309 -4.8968406 4.299522 -1.7202108 -6.162674 -11.629344 -1.1691834 2.4042702 3.9198701 -0.20211062 -10.166925 1.1858168 8.733365 -8.235924 -3.3606951 -6.54139 -1.5593498 10.675223 -4.034473 2.805883 2.9703972 0.91584325 11.203195 6.7840242 -2.6683514 -7.699168 -1.5619509 9.630026 -12.526167 14.7594185 7.87646 -1.9732041 6.7742453 9.81225 -2.9291914 -12.695724 9.221596 11.749334 3.8227696 0.87095195 -0.61584705 7.9521637 8.813001 -6.858908 -2.372011 -1.1634231 3.3696299 12.170115 -12.288676 -6.4718275 8.274258 -9.114731 3.4746747 10.013698 -4.0118365 -9.476511 0.25181955 -2.7339182 3.305339 10.278911 2.9298463 6.9429703 -8.391313 -9.294269 -2.6648653 -11.153869 -4.4093843 8.3612 -9.95483 14.899356 8.352745 -6.552633 -3.0789971 0.492486 0.40467978 9.77499 -3.0657196 3.3524098 -3.6798759 6.096173 6.2767105 -9.494615 -3.2055397 7.71029 3.458263 -7.35114 -3.4911575 9.712872 1.8326844 -4.9574137 5.7817264 1.2092297 5.468569 9.957088 1.5456625 3.261689 -0.7975967 -7.108623 -2.9430099 1.4030938 -1.2362674 0.6816986 -1.1650462 0.46701276 -10.627049 4.985855 5.982317 0.6156764 2.9224954 -1.3876578 -0.6592062 4.713135 6.6632147 -5.8531246 6.358367 2.709237 -1.0185695 8.191768 1.370474 -3.1318278 0.7495881 -3.617928 -1.2462304 7.2986856 -10.232887 -12.347892 -2.2073286 -10.614584 -3.486086 5.807122 -4.1405344 0.5634306 -2.098027 1.3022242 11.597015 -0.44992226 -4.7431173 -1.3682677 4.9346256 4.2240953 1.8957356 0.3419628 -0.090645045 1.4649574 -7.8291526 -4.484812 1.0925661 -2.8738253 -3.1283345 9.349023 0.6997458 -5.9234667 1.6953777 5.11277 7.0663214 9.878314 -0.07665478 -9.83131 0.35673133 6.0271006 -9.075614 1.4786266 -10.645055 0.60752976 -6.7409654 -5.3471107 5.452227 -6.124965 -2.5064812 -3.2005138 1.6809089 3.4169 6.2211013 0.33622235 -5.433702 2.1637619 11.387138 17.95176 -7.188051 0.20792378 0.72591656 -0.30769208 -3.1662703 -14.35398 -9.261826 -8.468085 6.4684267 11.0912485 -5.823597 6.2540426 -1.7649491 9.161778 -2.1160128 6.141816 -0.26334447 12.666608 -5.561125 4.7861657 -8.786623 1.0537672 0.77031195 0.7872152 9.001967	RS 39604 hydrochloride is a hydrochloride salt obtained by mixing equimolar amounts of RS 39604 with hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It contains a RS 39604(1+).
16212222	-1.1793752 3.594717 -2.703501 -2.185443 -0.71052355 -5.1373525 -3.7813249 1.8154868 -4.9890227 2.841736 2.5159805 -5.0644107 1.2438158 2.794232 0.47814524 -2.6453276 0.5142395 -0.8810363 -6.7299614 3.8329399 -4.848204 -2.6725166 -0.47845727 -5.7551765 -0.935516 -0.33995172 0.53415793 4.3881035 -0.4980592 -4.960291 -0.50560576 -0.79322636 -0.36497065 4.6104546 1.2663695 3.4116473 1.7987012 3.4080513 -0.5213378 1.8559668 -2.2786605 1.843995 1.2315025 -3.008419 -3.5559106 -1.1909353 3.7733166 -2.8097584 -0.8159267 1.6894038 5.4322405 0.9197886 2.2418475 2.519664 -0.58812726 0.44275603 0.5787277 -3.7581997 -2.0761306 -0.8228747 -0.9117801 -1.3210261 0.8605775 3.4265494 -3.3557947 3.1000786 2.130846 -0.2044234 -0.29338378 1.9172151 0.2464731 3.4257398 -3.1121347 0.081713416 -2.72613 -2.141089 -2.2930381 2.3622139 5.2380576 4.500964 0.94455934 -2.0067904 -0.63960564 0.75262034 1.4979877 -3.5468585 0.4104675 1.1485299 5.4351163 -0.57064974 -2.569447 -3.8651204 -0.42775044 1.5845408 -0.40708637 2.2800841 0.76857966 -1.3345042 -3.9110475 0.24037533 -0.78117216 -3.4298444 -2.8451126 -2.0054126 0.02549807 1.1678222 -1.9027969 -1.3189924 -1.2662219 2.5253494 -2.4527085 -3.0420794 -4.3945537 -2.2814982 1.2699798 -1.7478144 2.5833735 4.523116 -1.3940023 4.024269 1.2071224 -1.6206397 -2.4692154 -0.81658405 2.3892498 -4.104478 5.7497373 5.3511815 0.12463635 1.2755437 6.919419 -0.81522703 -7.470585 2.2642586 4.216265 2.0862758 -1.6020885 -2.048898 3.4455807 0.7583632 -2.332282 1.00592 -1.0719577 1.7154024 5.3359413 -6.862649 -1.3466307 0.9270271 -2.74729 1.2200886 2.963576 -5.2011704 -6.1454606 2.5077636 -0.06920099 -2.449083 3.687899 0.52253014 1.4744241 -3.9594119 -2.100627 -0.5556175 -1.9253858 -2.0655098 0.77216864 -2.8635833 7.9628887 3.491388 -2.812004 -0.43209547 -0.33670688 0.16084704 5.072444 1.8038938 2.552364 -3.7903361 4.839291 2.12019 -5.5478864 -2.1049526 6.242532 0.31176218 -4.4193654 0.022252321 3.6007416 0.9898709 -6.530012 3.3459363 -0.16734725 1.6176631 6.288878 1.075036 0.44097784 -2.8491943 -1.1896945 -3.0697865 3.9319592 1.4810601 -0.06508885 1.1605705 -0.25829288 -3.900749 0.37580606 2.4781303 -0.036399037 0.6169306 1.9455364 -0.33975282 4.466764 2.6867936 -0.21857241 3.9077778 2.4208965 1.2299678 5.3429914 1.6520582 -2.8947487 1.3272064 -0.12051636 -1.2315161 0.47908035 -3.5343237 -5.8094425 -0.4005509 -6.0197873 0.93410856 2.6351488 1.308359 0.039454028 0.05846083 3.3431296 6.977504 -1.3591197 -2.6848042 1.1526978 2.027381 -1.4241384 0.5991913 -0.40398332 -1.1262071 -0.22348438 0.1642829 -1.4803139 1.8304415 -1.3875564 -3.2162576 1.9814156 1.0474197 -5.1849966 -0.0047460534 3.3502254 2.6550055 2.531762 0.939042 -3.2907906 -0.7999673 2.6568615 -1.2390499 1.285872 -2.8236043 -0.32824942 -1.9041803 -2.3815687 1.9951478 -3.2725651 0.7534784 0.58815145 0.1360065 0.8981743 1.3790646 0.6897585 -0.8926938 1.6513275 4.0784273 7.0025434 -3.8817596 0.3838814 2.714578 -0.049132764 -1.5436282 -6.3840075 -1.8305851 -0.9988495 4.138407 1.2820544 -0.32129276 2.7230816 -1.2585144 1.5932683 0.22971402 3.668585 0.49733055 4.7620254 -3.4857202 0.09430035 -5.0685344 0.9493206 1.8435211 2.9118023 2.955316	Flufenacet OXA is a monocarboxylic acid that is oxoacetic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide flufenacet. It is an aromatic amide, a member of monofluorobenzenes and a monocarboxylic acid.
91851341	-0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809087 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.4654133 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.036323 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.39666215 4.5018044 -1.9016186 15.414293 5.071225 -2.960472 7.086114 0.22778577 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793303 2.917012 3.8652372 -1.1532451 -6.938502 0.27618173 3.2820733 -5.74551 3.303668 1.6769507 -5.1550117 -11.56183 9.177495 0.1484696 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.8220615 -3.0394998 -0.10691334 -1.6328975 -0.79756767 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396098 -9.955624 -0.81235784 9.087671 3.4371717 -0.91544574 1.8997761 1.2058558 2.5961123 -5.3285875 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092953 6.27787 -10.238258 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.3307385 0.6036239 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.6168365 -0.45595407 3.0260868 -1.6807264 20.497828 5.0868125 -7.162913 -1.3658766 5.8895903 8.266325 5.8334956 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.44588393 -8.412935 1.2269812 -8.281725 -0.041509658 0.97333676 -2.6934462 4.478529 -7.17063 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009337017 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.01824037 2.7114751 -5.6156073 -1.0715356 -2.666243 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676858 0.59149367 7.776645 0.33174103 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.5802064 4.798779 5.1460443 6.4511976 0.41060448 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.021512855 0.74466044 -3.2730854 5.152135 2.7190123 6.5477266 0.13080625 0.9979303 0.5940475 -0.19151601 0.29277378 11.654605 10.529101 0.02047409 -5.2062483 3.9324453 4.8011904 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456	Alpha-L-Arap-(1->2)-beta-D-Glcp is a glycosylglucose consisting of an alpha-L-arabinopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-arabinopyranose and a beta-D-glucose.
70679075	1.6141933 10.362929 4.6529613 -13.0543785 2.5971475 -18.104645 -3.9755988 8.353383 -3.4304633 5.482466 7.825868 -17.799414 -4.0437083 -0.77290416 -1.2424765 -6.7540917 -2.282606 2.2808406 -25.106295 4.3999844 -14.1186 -13.7773 -5.5556426 -22.72095 -8.49019 13.534853 2.9927144 14.555279 -8.307777 -12.473441 3.7121775 -9.094386 -1.2901778 14.064573 18.408375 10.12489 -10.726974 24.26225 -5.065393 11.810784 -9.179231 -13.424179 -2.472922 -3.1214168 -17.396885 -0.69330496 -4.154441 9.16575 -1.2812045 21.160824 13.99797 4.8936286 12.731336 8.1867895 14.527194 -9.638139 3.495402 3.2704446 -0.85413957 -6.433227 -2.180634 -21.480627 6.2357106 21.959112 5.645202 0.72153795 2.5204818 0.32471693 1.7666153 -5.9760065 -0.6141328 2.143843 -12.097414 10.286836 -4.8793955 -2.3133242 -9.142346 13.193124 1.0904267 5.2372847 -15.037646 -6.1800094 -1.4880397 12.309633 6.660467 -3.997721 11.157657 6.792626 23.407927 -9.723804 2.389636 7.259287 7.0114965 -0.84017813 2.1059577 -0.6016916 4.3649073 3.0726566 5.4639583 11.397079 12.285355 7.5737305 -13.297161 -2.4004462 -7.0530496 7.25817 -0.35763365 6.2854576 4.847819 15.007613 -10.9417715 7.7133584 -11.035895 -3.561644 8.991659 -7.1179323 -4.905885 9.024466 13.398232 18.76803 20.686455 9.177808 -17.716022 -1.1620399 7.2224207 -29.079855 17.944963 21.857363 -4.399917 11.481946 18.687714 -7.217685 -11.613005 13.149712 19.211454 -3.7362423 7.276956 2.9184997 28.559889 2.5615268 -14.847984 0.9488678 2.9810956 10.474753 26.75531 -27.04195 -10.90295 22.112492 -17.94135 2.861976 8.980788 0.30486393 -15.715788 8.085774 -7.379858 6.9503155 16.224184 19.919327 29.94966 -3.6095731 -21.922611 3.4109566 -12.163049 -13.631629 13.526503 1.4896108 22.69319 15.042993 -10.178222 10.969616 7.8577323 19.813957 0.942073 -1.2895536 -6.4427586 -2.0494802 27.005056 16.087286 -22.937134 -24.859417 -2.212753 2.6558166 -12.10543 4.447181 12.555776 5.906455 -0.69343174 -1.786967 10.249936 15.593079 7.78498 21.883821 -4.4342937 -0.2893892 -0.068641394 4.8692627 1.5254574 12.312373 8.734631 2.1046093 -9.185802 -0.7857222 8.271872 11.750754 5.201267 -12.748444 -0.3525572 1.3425407 0.8352881 4.0449615 -2.5200486 -4.1312246 2.6599696 -14.065496 -3.5435097 4.5187416 -12.747971 -0.9272847 15.39195 -8.98999 -6.3575177 7.1094484 -7.0341015 10.60283 -29.29386 -1.1788453 -11.923769 2.7356517 -10.276682 15.251614 -0.039585933 4.115791 -9.128041 -5.9514527 2.6009552 -1.1973857 21.053427 1.6250064 -12.430352 -0.892295 -3.6202407 -5.3604646 5.5502644 -5.237124 12.260154 7.1540923 2.6788144 -8.02081 -7.4468193 10.443502 11.266421 0.8695282 -3.7235932 8.008203 4.63595 -1.7982703 9.421814 -16.846434 -13.204171 -2.697281 0.62683266 -11.154839 -0.14010966 -5.5818467 9.657632 -1.2033064 5.063324 -7.000355 16.506067 -7.017755 -6.672345 -6.669933 -0.39966264 3.4870732 11.143014 23.145947 -6.058075 -8.717449 13.338719 -3.3753428 -7.9781375 -2.3215132 -3.126625 -2.1047397 20.806343 2.367888 -2.4590409 -1.3312699 16.325895 10.412163 15.61117 1.8581717 19.01803 -4.607884 5.22325 -19.707638 5.667986 -1.6552937 10.430774 10.061367	N-octadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
11560992	5.745248 7.518151 -3.737449 -3.8610082 -6.976639 -8.219616 -7.8331795 -2.3301303 -1.3628937 8.16095 9.196817 -11.620779 -0.32293633 14.180939 1.6484616 0.33704084 7.611577 -3.5105717 -11.708834 7.479653 -11.591858 -8.954744 -8.85891 -2.878972 -11.092742 2.4863613 -0.1310438 18.567986 -1.1954215 -7.6237373 2.2018027 -0.49964434 -4.133992 7.635879 13.237193 1.943765 -2.4117925 4.0787096 -6.8496814 2.193274 -5.1937885 0.17443201 8.925723 -3.3935473 -2.8778477 -4.958972 4.371875 -2.26953 -2.0467143 7.730868 8.013926 -2.9155684 4.6337833 0.22344387 2.5822597 6.1822195 4.011568 5.691799 -2.9954233 -1.6035538 3.9327936 -10.688585 -1.2147363 12.558777 -2.992062 -0.8686477 5.6438565 6.4787703 1.794739 -3.8650331 -5.62616 4.806714 -7.0132227 -2.4008594 4.3710704 -6.0961447 -3.1717262 11.642286 5.339412 7.0654936 -3.9800794 -0.58940667 -1.1666287 10.563552 3.940612 -10.142492 6.0965037 -3.9788816 18.707129 -6.4916577 3.6467586 -4.0161934 -3.8499355 1.4538223 -3.1583343 10.745937 -2.523396 3.4230762 -5.350093 -0.23475271 0.8355028 -10.511824 -9.435853 -0.6393411 5.181977 2.0846515 -9.092091 -6.3465757 -8.000778 9.049041 -10.016862 -1.5984447 1.0012714 -0.5829482 6.812974 -4.5151043 -1.4389728 1.2211424 6.3415365 9.169965 3.920054 4.558947 -5.5783577 -1.6268917 8.019676 -12.140126 12.307596 8.747782 -4.3222632 8.305589 8.723756 1.4000369 -11.252715 1.2942874 8.340664 1.9485962 4.987703 5.542524 10.922509 5.674233 -8.4217 0.6164235 -1.4912828 6.431942 0.53661907 -8.292012 -5.431226 4.205305 -3.766736 -0.5056808 -5.9316125 -4.4905434 -11.020038 4.5790133 5.2323256 -4.424292 5.006893 5.442253 6.3982553 -4.383678 -5.2988715 3.251769 -7.666213 -7.7804093 -10.624388 -2.298908 8.743352 1.4907725 -4.0123587 -1.750807 -2.8535798 7.404155 0.87226737 2.6050184 -4.9407554 -4.9465485 1.5676367 11.074107 -5.9259024 -2.7374299 -1.303107 7.39196 -8.905374 0.1304124 8.032738 0.71478254 -3.0773637 3.3184943 4.3223248 6.862394 8.03262 9.187981 6.0486417 -8.915875 3.818009 -0.20739947 8.099718 1.179233 1.8261205 2.5013773 4.81032 0.8021644 7.1558466 7.602579 5.549599 6.7062964 3.2512884 -1.5463395 2.8355424 5.071523 1.0499616 -3.0370378 -3.9918225 -4.278256 1.5095551 4.3860064 0.52220094 -4.2688575 -1.3989159 1.0737015 4.4716187 -7.9652267 -4.3901587 0.76917505 -2.9282923 -5.884741 -2.945168 1.6356698 -2.637124 6.996565 0.2002485 0.73250914 4.827176 -3.6792965 6.7981777 2.2233393 4.7539144 0.6563789 -0.7584134 -8.982256 -7.9919586 -0.7243903 -1.8037963 1.7335982 -3.9857926 -0.4085355 -1.0529714 3.8047175 -3.883692 -4.951577 4.3684826 1.7824817 -1.3983858 4.2124534 -1.7397623 5.5055513 5.935485 -1.1740705 1.4816356 3.6264772 -5.375991 2.294091 -6.066717 1.5311135 -5.235459 -2.1959956 1.9725378 -2.8866885 6.3535786 -1.384088 -0.5562533 -4.212308 -7.0964923 6.1697884 10.516515 -2.0769663 -0.7602062 -1.3592558 -0.96155787 -8.947242 -11.482165 -2.4848845 0.48343223 5.2544303 4.5115104 -5.9948506 -12.543859 -0.6405082 10.178387 3.9722197 3.3258612 0.52882695 13.3868 -4.854195 -4.955409 -13.031789 -0.27984348 -2.6004815 -0.87530893 5.365887	Halosterol A is a 3-oxo steroid that is stigmast-4-en-3-one substituted by a hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of a stigmastane.
22174003	3.741967 3.161822 2.3017414 -9.2349825 2.711655 -5.180384 -2.6680348 8.091434 -7.188228 4.023539 6.1009054 -10.547624 1.2591705 -5.4375377 -3.460968 -6.0575294 -3.4508932 7.284781 -9.479183 -2.150371 -7.4099746 -4.393303 0.08098076 -17.436415 -2.0598986 11.26982 0.7365841 9.722184 -7.2014046 -6.192603 0.577934 -7.0958095 -0.23562239 7.1711802 7.287661 6.8104362 -7.2650585 18.809101 -3.1464374 10.84577 -3.6473868 -12.857582 0.007277835 -1.8522366 -12.3951 -0.2841263 -4.1003275 3.6809812 -1.0117636 7.4779544 8.993405 4.7161956 7.547915 7.9673595 5.886785 -9.657879 2.7171922 -3.0295582 1.2960113 -3.101899 -2.4846146 -13.568515 0.27465522 15.180339 9.150675 0.31539562 -2.0217657 -1.939649 4.036474 -3.2800403 -0.453921 -3.5078707 -5.0972342 7.371513 -3.1677105 0.037350684 0.22029492 6.122239 0.7625984 0.86834836 -8.543115 -3.495345 0.463683 8.256884 2.7107253 -0.026889391 3.8906448 4.4670973 13.393464 -6.9816036 3.294587 10.195214 6.906307 -1.8609881 0.80426955 -1.8439692 1.7550638 -0.5211663 6.9896054 10.556667 6.9838066 6.1300473 -6.0106297 -0.52745163 -12.426139 7.559274 3.1232278 1.8823289 5.401642 11.444843 -5.5285907 9.215982 -9.728202 -1.7202638 1.9626867 -1.4684702 -0.19545138 3.7968013 7.7183757 12.121295 15.362332 4.7563753 -9.72143 -1.1773133 3.8337946 -17.568693 7.410553 12.383653 2.9983652 6.6698537 14.712774 -10.473717 -4.2055655 4.460518 7.4444184 -2.9956317 7.376898 3.6682196 16.617529 -2.2212553 -8.933251 2.1456153 0.63019633 6.6224117 13.651387 -18.37352 -6.8195643 13.80715 -9.333547 2.0323105 4.316586 -0.13995007 -7.7261167 2.9719074 -7.7024794 4.9744143 7.6920395 12.758327 17.656502 0.40694407 -12.267986 3.1180067 -7.435874 -9.7851095 9.830217 1.2683066 6.0299172 12.391784 -5.4184113 9.803868 4.975778 10.285699 -2.3029745 1.217724 -2.84901 -1.3012772 16.27636 5.6917214 -15.683855 -17.299318 2.587849 2.111958 -5.398196 1.878166 9.133585 5.6676893 -3.1828241 1.1720768 6.891145 12.621151 3.4165049 16.17491 -5.045485 -0.21102008 -2.6657526 2.0046897 0.23898953 9.5786295 7.126716 1.5435203 -10.261133 -1.5378617 4.4761295 5.0003867 1.6288495 -11.463193 1.5430979 0.9526792 -0.18409532 0.79281914 -6.301295 -1.4900136 7.215963 -12.318593 1.2346658 -2.7310934 -10.628217 -2.8273616 10.509635 -4.4652686 -4.34535 6.9851294 -7.0031815 5.8175926 -23.421186 2.521912 -5.336239 -0.35259122 -9.369459 9.783172 -1.3152415 2.1789813 -8.124261 -5.4345703 0.7521409 0.9161692 14.741772 0.590652 -4.221504 3.1084762 -0.73004615 -4.9889483 3.993101 -3.1988263 4.209011 4.4839325 4.4609027 -2.8019507 -5.316039 9.177553 7.761828 -2.0021849 -2.306789 3.0136173 1.3205906 -3.407623 7.4763308 -9.981549 -9.263883 -6.7021675 2.0521665 -7.4363303 -0.09719595 -5.7039537 6.7433653 -0.14678115 -0.027036548 -10.085405 9.909029 -3.7498157 -7.950955 -4.9548564 3.3962123 4.4081945 -0.56611156 13.377292 -4.8874288 -5.6698656 8.478494 -6.4188566 -7.1861753 -2.4042656 -4.4475555 -4.939991 10.735391 5.1887836 2.6080627 -0.40679535 7.6700554 7.121629 11.837356 3.9373426 6.6821785 0.74393433 4.2681255 -9.287366 8.0727415 -0.9114195 6.52804 6.993754	Heptacosanoate is a very long-chain fatty acid anion that is the conjugate base of heptacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a heptacosanoic acid.
49852321	-0.13503844 3.239594 0.9048928 -2.4181654 -3.2904248 -5.338671 -0.36253643 1.2829617 -1.5119737 1.3046695 1.8711724 -3.940103 -0.20830962 -0.96424663 -0.8429003 -1.5901057 -1.0856299 -0.8860025 -4.7087965 2.058831 -3.9207134 -4.947948 -1.4614989 -3.6724434 -2.4760447 1.2907838 2.143183 3.0718145 -1.6055816 -3.749439 -0.55719066 -3.4397192 -0.7970852 2.7586243 2.670395 2.9821105 -1.0892016 2.4964685 -0.85883224 4.9633555 -2.3067038 0.2960052 -0.6000466 -0.49309358 -2.9959447 1.0820174 0.5558742 1.1520835 -1.8615555 2.5035875 4.694616 1.0184175 1.3486512 2.4182105 2.635864 0.60899824 2.4952247 0.70985645 -0.52743036 -1.4097139 0.6726556 -3.3251758 2.0350134 2.270674 -2.2205727 1.158785 3.4024792 1.1017379 -0.24520843 0.25346947 1.5821142 3.7548318 -3.832325 -0.7341176 -1.9638058 -1.0902967 -3.1037476 -0.02361478 0.46504685 1.9896134 -3.2983818 -3.0899975 -0.7706172 1.6930857 2.6016772 -3.3947914 0.5273509 1.9570682 2.5352533 0.34560734 -0.781151 -0.9434576 -0.17784768 2.2661757 -0.56033576 2.8770788 1.111538 -0.18420537 -2.6476467 -0.62518394 2.3681602 -0.897272 -2.3741758 -2.9980102 -0.3158853 -2.367652 -3.1857994 0.9807029 -0.29190445 2.0134494 -0.89613235 -2.658468 -3.4029164 0.38250342 2.048863 -0.24256837 0.20276004 2.1013193 1.64246 2.0988858 0.95080084 0.0163984 -2.6199126 -0.5216848 0.005492002 -1.9395444 4.1622815 4.7613173 -1.4610927 0.55774796 3.2008762 0.7586538 -3.7853715 1.6322412 3.0935555 -0.71134764 -0.7239058 0.08466591 6.451013 -0.03477983 -0.8376634 -0.9896021 -1.5650179 3.3160532 4.4009404 -5.247707 0.16154692 1.8234458 0.33411223 0.34360972 -0.26539654 -0.15771985 -4.716425 0.40151674 1.3307459 0.52110815 3.8442683 2.1249936 3.1249835 -1.3787917 -4.0840573 1.2740694 -0.26066944 -2.9955108 0.69103986 -2.5691586 4.832812 1.3880095 -1.8065715 1.4084811 -0.8018091 3.8100374 1.6651865 0.04198274 -1.0753112 -0.020603511 4.12114 4.841355 -1.424727 -4.946409 1.1130128 -1.1495706 -3.7564209 1.4579597 1.4478501 -0.29240042 -2.4730363 1.4736199 2.1649683 2.3730438 2.9220064 4.03015 1.2667946 -1.4406093 -0.73047584 0.8903084 2.6286097 1.4062898 0.09300435 -1.0729387 -2.3114336 0.41745222 1.4402852 2.6621556 0.4886619 -1.0074565 1.7650275 0.5003879 2.6827316 1.8262539 2.670458 -0.6789971 0.3627264 0.991988 1.3403116 0.8771195 -2.8644288 -0.87206393 2.4176328 -0.27040312 0.10942104 1.6120067 -1.3096082 2.0740561 -4.627717 0.1523219 -0.7639525 2.1237366 -2.7788527 2.1000795 1.0238414 2.402324 -2.307708 -0.9857592 2.997641 -1.4048057 1.8044559 -1.0638304 -2.1147277 -1.4269811 0.5178043 0.56993645 -0.018570878 -1.1058394 3.2808926 -1.4443421 -1.5017375 0.12146586 -2.176915 0.037791014 3.8643196 1.635653 -0.7923094 2.5513148 -0.96201664 -0.24661869 2.3730998 -1.3248404 0.3253949 0.09498453 1.1890669 -3.3605704 -0.26130506 -0.6996081 -0.36067957 1.9142603 1.3868803 0.59664774 2.9241536 -2.5685759 0.56954145 0.38520458 0.06276928 1.6980004 3.6025887 1.03682 0.07480182 -1.8649983 -1.2726719 -0.43370157 -1.7290915 1.6168346 0.38880837 0.37956727 2.902555 -0.35439312 -0.5463624 1.0024613 1.7538158 -0.17868331 4.817461 -0.23746747 2.976283 -3.966786 -1.0746413 -4.2969074 -1.4644314 -0.14619692 2.7036366 1.5885447	2-dehydro-3-deoxy-D-fuconate is a carbohydrate acid anion and conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-fuconic acid.
92136163	-3.1547496 30.18883 13.803465 -19.78188 -3.4413314 -59.67923 -1.8523484 7.3736396 14.86814 17.286015 15.69102 -25.439592 -19.774536 5.6312914 7.7327256 -9.485893 12.965297 -11.181351 -75.021515 30.579018 -26.436777 -51.55935 -30.333197 -36.981018 -23.749315 20.79545 14.494816 32.721256 -7.3347793 -28.861687 11.582533 -21.998688 1.4247893 35.672527 52.123245 15.87299 -22.460196 50.475266 -2.8932226 13.935971 -31.553373 -1.7591912 0.8852688 -3.3265061 -26.82572 -0.7682966 -7.7170467 26.659027 -12.051145 62.14655 35.325302 0.030360334 35.271282 18.288841 42.392628 -7.461348 -1.710189 31.625387 -7.5428557 -14.415842 13.491089 -39.868416 10.091572 44.429653 -8.832636 -1.1878544 18.41571 5.438305 5.082043 -20.458391 1.2033918 9.821644 -39.451054 16.62157 -5.46212 -12.012808 -42.93243 36.823143 4.337284 13.350827 -40.412647 -23.888735 -10.860125 23.111973 22.154778 -14.015632 26.651937 14.32251 46.405064 -14.457797 3.292047 8.01164 7.453245 11.045434 -3.8135238 -1.515267 23.276365 4.8569016 0.9528645 2.2396538 37.092655 3.6209264 -44.66526 -9.184415 7.9839296 14.448924 -9.335872 9.706488 7.7431364 33.574696 -27.784163 18.1459 -9.70754 -7.6439247 42.025387 -26.127384 -18.005661 24.93556 37.478546 37.474888 38.001842 17.770912 -40.97157 -9.583978 30.182142 -70.156006 51.73156 46.899464 -28.702171 32.21437 19.745396 6.2346635 -48.015022 50.259422 67.58709 -0.16628103 14.855922 -3.4739094 73.40417 31.984104 -30.581722 -1.203602 9.440473 24.794205 73.41882 -56.173233 -27.803614 60.48082 -42.142776 5.6142964 18.627533 14.045057 -41.082 17.39437 -1.7843065 18.72589 57.71309 47.01129 75.084465 -14.465567 -63.91696 1.4597111 -34.080875 -15.455492 24.776316 -5.7887106 80.27527 32.46584 -39.528236 14.863588 24.538235 43.87099 21.59375 -7.4605145 -16.289797 0.9412847 69.55656 51.001663 -33.79428 -32.124573 -23.034311 3.9865694 -37.703255 11.850591 18.733164 4.89273 0.22150972 -14.380594 23.840223 16.297636 26.11915 37.539738 4.8610315 8.928595 4.843389 22.340178 15.476389 16.347559 18.172464 6.3733244 -9.6936455 -0.5400075 21.215885 39.469448 18.607475 -16.876028 1.9420271 -2.131958 2.106603 19.573101 4.672065 -8.201084 -8.345565 -22.881216 -6.5481267 20.895176 -21.296152 -6.7286434 31.120163 -17.440573 -7.968755 13.897169 -14.08822 36.40238 -50.185368 -16.613972 -33.109283 17.254852 -7.4396043 33.035515 1.6592376 11.410484 -6.2501926 -7.619882 3.1752477 -0.27826482 41.495087 1.5608449 -48.375793 -21.634428 -4.007246 -5.939541 4.704544 -12.989848 29.982357 8.12097 3.0704827 -20.51007 -17.844393 11.355435 25.676117 8.298964 -15.789042 21.078323 15.84431 9.95163 15.462444 -45.051205 -25.32222 1.9889106 -12.200924 -29.02141 4.4924855 -10.329116 15.13237 -10.09662 21.61503 4.2979116 43.447178 -18.644192 -3.6408792 -2.963135 -1.2354345 8.604637 42.042336 55.26307 -14.746828 -22.756067 27.752432 9.261678 -11.290032 -1.2284608 3.4349952 0.93082356 42.926407 -14.17836 -14.723605 -5.6520033 42.608463 15.785189 35.06118 -19.073254 60.959404 -11.262827 12.123006 -58.22719 -1.1335067 -11.245229 32.067284 22.237942	Alpha-Neu5Ac-(2->3)-beta-D-Gal(1->3)beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(d18:1/18:0) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal(1->3)beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite.
9830520	-2.1739266 6.036976 -8.79088 -2.409645 -1.9774319 -7.957778 -7.0824356 2.060366 -3.8477314 8.178319 4.065414 -11.0886135 0.49612832 6.464384 0.6715314 -4.8164167 4.060406 -0.24278162 -11.189563 9.157802 -4.001373 -4.3340936 -9.622968 -8.142873 -4.1248055 0.5829776 -0.0066533983 6.9536095 -5.4611897 -10.831629 -0.53111565 -0.35899657 2.6626124 10.563636 5.1035595 4.778622 -1.7222295 0.6898149 0.68960077 1.7968279 -3.8410661 4.987617 2.2611063 3.6371782 -6.8077145 -1.7404537 10.484105 -7.4611106 -3.575936 -0.5706707 9.344304 0.79721546 6.3359447 4.846362 2.5216696 0.52324206 -2.3693397 -4.8196526 -3.1463566 -5.4828777 2.7198334 -8.263971 1.6756124 8.449971 -8.181154 3.9195428 2.1288636 2.766201 -3.3056521 5.134338 3.2067912 6.083522 -11.811108 -4.686357 -6.449214 -4.8497367 -12.85852 6.1274776 8.796583 10.249027 -3.41981 -8.531063 -0.08686047 8.259057 0.16223183 1.3935643 4.873847 5.2785306 15.625776 -6.129585 -9.340043 -4.2012906 0.18934964 7.561199 -6.0015063 4.138385 4.403779 -4.7156315 -2.430982 2.7671351 4.290882 -7.8901725 -11.644924 -2.5760376 6.5252147 -3.0775557 1.8501073 -3.1140864 -3.478515 11.291038 -2.5572205 -1.7802345 -13.132718 -4.676759 7.2975926 -3.0792494 6.0650907 2.9179184 1.827732 9.381677 3.7171118 -7.4289613 -6.6227427 1.1238505 7.8943906 -8.352456 17.815655 7.6792874 1.0989535 9.905802 9.055642 1.8027964 -14.14295 11.396771 13.9597225 -3.1007786 1.3474957 -0.6577309 10.41267 7.9182634 -5.0083437 0.45167133 1.0127256 3.7474537 15.531516 -7.4793754 -7.239639 14.278983 -11.055656 1.9955413 9.246964 -3.3685248 -8.403588 1.9943404 -0.6700244 -1.6624528 10.229371 6.2736707 7.041171 -10.5713625 -8.127565 -3.2145202 -16.647274 -1.0402474 3.3327124 -11.775467 22.322403 8.479068 -4.211079 -2.7723808 0.07921837 -2.9966667 14.511476 1.1395231 1.5745432 -4.1674576 9.344894 8.936919 -4.494179 -0.052287742 4.8598404 -0.9225395 -2.8451948 -5.9497533 4.8895245 -2.7426264 -4.4130244 4.4951835 0.09177746 -1.9508477 17.327553 -0.9298138 4.5378175 -1.0882121 -5.7370305 -0.109499335 1.9802635 -0.28085455 1.8894079 -1.8964651 -0.2577554 -12.896156 3.39214 8.15323 1.6166781 1.4573529 4.320052 -6.150793 7.212613 3.1031458 4.7154527 4.754278 7.134877 7.020594 6.7175493 8.759504 -5.3358245 4.5234323 0.036319494 -1.9458764 6.0989366 -11.3999605 -6.260952 -2.0302155 -15.399009 -1.250028 3.9696026 -4.442965 -4.4665675 -1.4096026 3.2681725 6.5014553 -2.2138226 -2.5015361 -1.7278842 2.6406105 -0.8918064 0.10382887 0.34604168 -0.7479565 4.28715 -11.7355385 -5.034784 -1.9479444 -0.76569945 -3.8212748 7.7478886 -1.4865156 -4.7344217 2.3208914 9.907895 7.697727 3.9435654 1.5356576 -3.9383066 5.284252 4.617061 -7.128383 0.6230603 -8.394593 -2.3871841 -7.0448112 -10.18415 0.3764875 -3.6188228 -2.6522617 0.8623195 7.899347 5.3687983 4.6357684 -3.4295244 1.1815202 4.595663 8.476507 10.799633 -6.0805745 1.4277375 0.25538504 -5.5476866 -1.7520179 -6.700301 -3.8595834 -3.683246 2.964975 6.3491497 -5.320479 3.2458677 2.4703028 1.2762427 -0.15714315 6.353979 -5.0369344 8.473578 -3.874879 3.0555615 -12.758686 0.71722394 5.781343 3.6245832 4.4168234	Cefoselis is a cephalosporin compound having [2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. A 4th generation broad-spectrum cephalosporin. It is a member of 1,3-thiazoles, a member of pyrazoles and a cephalosporin.
104880	2.8006883 4.989321 -5.160942 0.6518342 -3.5428278 -5.7321677 -7.2677574 -1.0285321 1.204104 9.306628 5.753231 -5.938058 -0.7114724 11.548034 4.959384 -0.5829963 8.151165 -0.8318651 -8.637541 4.7919927 -5.9658213 -8.95344 -6.3548956 1.9083388 -3.5391922 1.4795874 -1.8503778 10.912062 0.26928425 -6.3339996 -0.83980393 -0.117422774 -0.42957667 4.980179 6.0414867 1.5124722 -0.98757595 3.8110156 -3.532091 -0.8008292 -2.5316281 2.8106499 10.583446 -5.0129814 -0.17783698 -3.9604714 2.892094 -3.610352 -2.7554066 3.9843547 6.6885715 -3.6527817 5.9940825 0.13873449 0.57893634 5.489305 -0.6294454 1.4284871 -2.2730305 -0.22060469 7.221014 -4.0514827 -4.627985 3.9718344 -2.374695 -1.4299731 2.3876722 6.0832014 0.13982579 -1.9289167 -3.382759 2.049797 -5.1071053 -0.7312284 4.8603816 -5.228179 0.26150078 7.14494 4.2537413 5.526509 -0.0044039935 -2.648962 -0.33348423 6.0137386 1.532232 -6.134472 3.8925297 -3.5201154 9.448144 -4.55301 3.830453 -1.7493081 -1.6030068 0.051490996 -2.0533037 5.76522 -1.7325981 1.1097186 -5.8147593 -3.2626362 -3.1741462 -8.772001 -7.5719385 -0.33480337 7.0169687 2.0555308 -3.1885903 -8.342787 -4.708571 6.1354175 -8.553882 -0.1753423 2.0393298 -0.06770599 6.7464004 -2.0448751 1.1907531 -2.3236766 3.5986102 4.630123 3.0482206 0.2512494 -4.4465647 -2.7355337 8.558229 -8.617563 7.9349246 3.8615735 -2.9509456 7.635814 5.466157 2.68292 -6.6169095 -0.244587 7.29828 4.154556 4.56217 3.4484937 3.1258342 6.8409004 -3.918808 -0.65082 -0.2581466 4.12897 1.6996315 -2.1297908 -4.7312746 0.6557883 -2.4088423 -1.1967219 -0.4327969 -5.645031 -7.618384 0.9880605 0.8794458 -2.5607998 4.842854 1.4599577 1.993886 -2.7557216 -1.305021 2.2707632 -6.5114145 -2.9276633 -4.658581 -2.5221813 6.3100023 0.8698646 -7.1694236 -3.614007 -0.4778672 3.3404946 2.1775408 0.7881533 0.9753876 -4.373878 -0.59553456 4.040779 -2.1302927 4.244439 0.33421654 6.159113 -7.409364 -3.3703961 4.3408303 -0.69594955 -7.604476 4.768552 1.4081132 2.343991 6.2871146 3.2231596 3.6174395 -3.7923095 0.45999953 0.018800855 8.389885 0.59824497 0.4365558 2.228134 1.2811148 -5.3860283 2.9696496 4.761371 3.3189716 6.186721 3.8669386 -2.9806643 2.314436 4.1609964 -1.9070492 3.8233237 -1.282915 -4.505383 3.8523858 -0.011917656 -1.5520873 -1.464566 -2.154461 -1.1862378 4.6345763 -8.732173 -3.184657 -1.037916 -0.5782504 -6.2579117 1.1834161 -0.80798805 1.7458954 1.3003801 1.5974969 4.2823043 5.5886793 -4.518437 0.44539312 2.83546 2.8998213 -0.85415846 -0.4778764 -9.063436 -5.1667256 -1.7494472 -5.569854 3.103008 -6.865624 -3.8227034 1.1774249 4.0661063 -3.8220212 -5.330986 2.6016383 2.8119628 -2.1705866 1.8578045 -0.512393 4.472441 5.3713303 -0.9085576 2.600802 -0.2126261 -5.2194495 1.3797729 -5.576996 2.5115504 -6.921677 -4.946163 0.50489444 -3.5096676 1.5769914 0.6508765 1.0270543 -0.70135605 -5.253237 6.403172 7.083934 -3.55471 0.4072366 2.3058589 -0.5263533 -6.363807 -8.285336 -4.6728244 -0.15868 4.860579 2.201929 -4.572706 -7.7923093 1.9399158 6.2403255 3.262859 -1.2226369 -0.27074632 9.814437 0.75544965 -2.483757 -6.164398 5.2500963 -2.5580976 -1.1528969 5.159226	Androsta-1,4,6-triene-3,17-dione is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a human xenobiotic metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
70678946	-5.5824594 11.302858 6.876 -1.4684159 0.9938554 -33.524597 4.1485705 -0.7764474 20.022266 8.05188 -0.29984233 -8.55834 -15.70232 9.421261 8.47485 -5.1053853 8.930358 -15.493695 -39.28566 18.958755 -9.64137 -25.68903 -19.353605 -8.825173 -14.230656 3.3553848 5.299988 10.438487 2.4430616 -10.458372 4.368091 -3.6979032 5.274326 15.001358 27.740099 0.75213385 -9.148841 17.307112 4.8090363 0.6090661 -18.022675 7.271019 -3.038358 1.9864683 -5.4703403 0.18139538 -1.5751383 12.802234 -2.2049978 35.62452 12.421994 -5.374758 17.453066 3.522725 25.891666 -0.25099766 -6.440708 17.051897 -6.27687 -4.5341997 8.045539 -12.289749 2.598521 8.941622 -11.062257 0.414104 8.243874 6.639098 -1.4093615 -12.363651 1.633956 8.024542 -18.180874 6.772207 -0.50452 -11.498264 -29.15113 18.289906 -0.99054044 3.7315986 -16.33878 -12.551799 -9.903566 5.1683354 9.926215 -4.307495 15.436531 4.798204 14.097845 -5.2771583 -2.1499417 0.13006656 -0.6393986 7.112123 -3.4178405 -8.127688 14.911154 5.0026135 -0.39479417 -6.1811376 16.64496 -1.1919347 -23.697798 -1.2209198 14.852803 6.436998 -2.993316 2.658229 3.166079 9.153073 -12.943952 10.378623 6.0688334 -3.3895628 24.514051 -16.5007 -7.1835456 9.561254 17.036816 14.318565 15.52021 5.868808 -19.216438 -6.223797 12.008951 -32.33938 27.827345 14.070243 -20.547466 14.136082 0.34318706 8.332394 -21.964577 28.927496 35.414425 7.169256 8.213332 -6.016853 28.079302 23.21262 -13.955194 -0.5395291 6.4842257 8.382827 37.60198 -14.115627 -13.037454 27.972677 -21.658733 3.5279903 14.354607 7.09743 -16.834854 7.286539 0.7927723 8.972161 31.403217 17.389204 34.156876 -7.3198395 -31.80801 1.1826897 -15.699883 -1.4741195 10.22977 -4.8446927 46.864586 13.329991 -19.542261 0.124386415 13.283197 19.024502 14.645462 -3.7327776 -5.690905 0.36957937 23.494818 22.794672 -5.696312 -4.0992684 -17.709305 3.8477542 -16.553732 0.9227355 1.8388081 -5.9885798 4.705221 -13.563894 6.3648806 -1.232009 11.806095 8.893986 4.4298124 11.249692 1.1192049 12.636514 3.4893987 1.9937307 3.8572776 4.213916 1.100379 -3.1070077 9.168274 22.917881 8.574263 -1.8503275 -3.0833633 1.173356 -0.5667802 13.520243 3.4052482 -4.3624916 -12.32272 -6.4773374 -8.497204 14.45483 -4.5216484 0.054447666 8.693611 -9.870747 -3.662304 -0.35669026 -2.1811612 16.729519 -7.3579354 -15.829237 -16.130915 6.18494 6.84068 9.225093 -0.38253677 4.2336564 3.70686 2.3789651 -3.790243 2.6783547 17.545012 -1.6810174 -23.816967 -10.4453125 -4.916 -1.5343356 -0.5519299 -4.980138 13.908827 4.0464816 2.89415 -11.730457 -5.0845623 -3.0555184 6.262227 5.8323417 -10.823421 9.414155 10.556962 13.557178 0.47016096 -24.607508 -10.691963 6.051755 -11.385062 -11.841109 4.2964363 -2.4810395 3.3238935 -6.974317 11.876934 10.3579035 17.883583 -4.357962 1.9824739 1.0311774 2.6315722 2.345749 25.799126 23.696531 -3.1157014 -11.489 12.714475 11.489837 -0.07719922 -4.0228624 4.4891267 0.6425847 17.108912 -15.597913 -9.610058 -5.986718 20.759491 5.8509398 10.004804 -10.626758 29.53735 -2.9179149 7.5168347 -26.38437 -4.419102 -5.923505 14.763871 6.886311	Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino tetrasaccharide composed of N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and N-acetyl-beta-D-galactosamine units joined by sequential (1->3)-, (1->4)- and (1->4)-linkages. It has a role as an epitope.
5281417	-2.7664883 4.90844 1.5475494 -1.480911 0.395481 -13.376647 -2.983292 2.2757485 5.0588923 2.6201973 4.0644445 -7.7264404 -3.9608834 9.969853 6.305906 -1.9452553 5.223635 -2.954118 -17.619406 7.549609 -4.9650946 -9.180011 -3.501751 -5.831769 -2.587465 0.7896777 -0.6292205 7.0302005 -0.9038813 -4.181927 0.613387 -1.4629787 4.503556 5.6349306 7.348876 2.4123802 -1.2350891 5.573268 1.7528654 -0.8565022 -5.6990795 2.2413752 -1.0638524 -3.9274366 0.53748614 -1.091155 4.9059596 0.52822167 0.72514826 12.338439 6.5129395 -1.0812807 5.737833 2.2325919 4.7978764 0.9760768 -5.507843 0.46017078 -3.1114962 -0.74646986 -0.8600875 -4.269738 -1.2838275 2.2220936 -2.7920504 -0.81536937 2.002763 2.9287498 -1.1523302 -1.4142702 2.2503235 1.1910352 -2.9520364 3.1403546 -1.4369315 -4.8899136 -10.250201 11.31129 3.8040767 4.77448 -1.7514594 -6.030408 -0.9674271 0.38401225 2.4118395 -1.2027402 3.5019622 0.103932425 8.215568 -4.310285 -1.171684 -4.922199 -1.0742033 0.7211884 1.3297023 -1.8650377 4.0207033 2.2162023 -3.0655196 -1.1602365 1.8664316 -4.5425305 -9.19985 -1.1714542 6.549979 3.1195898 0.030435793 -1.8447763 3.030413 0.57581997 -5.8893147 1.7589194 0.9232719 -1.3219024 10.941484 -6.2584352 -1.5989401 0.75501513 5.8413024 7.4743786 7.015662 1.3797683 -8.5010195 -3.812029 6.687477 -12.125211 8.5625925 7.121253 -7.9846582 4.406989 1.1297581 2.668633 -8.723197 5.796028 15.097951 5.8136744 1.5593024 -4.2898264 7.1123915 10.20811 -5.4330363 -1.3611453 1.271018 5.2301254 15.719091 -5.9157906 -4.036561 6.7371507 -8.964753 1.0016829 9.756011 -0.8349317 -12.328379 2.8145955 -2.8976526 4.2709603 10.264149 3.8244538 7.3693547 -6.7478375 -7.6607733 0.47830963 -4.6100106 -2.9705682 8.357328 -2.6252544 17.62068 5.465947 -5.1999736 -2.6802387 3.3776817 5.313471 7.309487 -2.957495 0.67260504 -0.11111921 7.804728 4.6484194 -3.7849374 2.037081 -1.4952011 -0.4705946 -9.621147 -1.5805688 2.6699064 -2.0295634 -2.0521035 -1.6474545 0.4109191 -0.023782745 6.66313 0.73425424 0.9595845 3.3011951 -4.1712327 2.6059697 3.0699766 -0.34592766 -1.064172 -0.8012468 1.4436377 -5.5319867 3.7193575 7.497641 1.3572667 -0.34947774 -2.5352747 -1.4119586 2.9602253 4.983024 -0.33394036 2.652636 -3.200281 -1.421517 0.39746878 4.2207823 -1.5119487 3.3536494 0.8704133 -5.283539 0.55213726 -6.3187995 -4.300137 1.5258462 -5.0291314 -4.945097 0.9199531 -0.5856416 3.6466956 -2.1126676 2.8270278 7.187584 3.4004335 -0.5206004 -4.5196166 -0.6481155 3.8396862 1.6079313 -5.4121017 -4.0518603 -0.9388157 -5.480619 -4.359966 -0.714235 4.6746764 0.25717416 2.6263206 -2.6895428 -3.9527662 0.48085815 2.5573735 5.505561 0.054792553 2.0966094 0.27444422 3.633613 1.5904863 -8.840815 -2.5694478 -3.2006984 -3.464698 -5.1199555 -1.1199679 3.8897367 -4.007985 -1.9721589 1.4273009 1.5273017 3.8418999 3.0952914 2.9191146 -1.5914675 0.0293556 6.569706 12.867259 5.1827073 2.351749 0.6201623 3.970579 1.6731606 -4.892406 -5.8187547 -2.3455646 4.0966406 7.2151957 -5.8770165 -0.66071683 -2.6071372 10.01442 2.9348876 1.6292607 -1.3877517 11.690607 -1.9703596 3.6699104 -7.800797 0.47756743 -3.0545957 4.4888306 3.9052906	Esculin is a hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside and a hydroxycoumarin. It derives from an esculetin.
118797927	0.7884271 4.326204 -3.2144167 -7.940826 -3.4341059 -4.0514636 -6.1868415 5.117816 -4.506879 6.5226655 8.0917015 -6.8726535 4.508899 9.892796 5.598718 -7.6060123 4.5948663 -0.5075511 -12.797769 -3.5066195 -1.5494518 -5.449744 -3.5992074 -8.428466 -2.5119777 -1.3412052 1.408971 13.916277 -3.9552186 -6.7667656 -2.903799 -1.4567747 4.2295475 1.4111336 6.0064383 6.070189 0.7439749 4.099306 0.48942274 -0.47203547 3.1086822 -2.6495152 0.7486897 -8.388304 -4.8756332 3.4392765 5.2410173 -1.9432862 -0.8113081 2.8050122 7.7181816 -4.152713 7.7414165 9.180676 2.4715264 -2.1748953 -5.24149 -6.3755546 -4.516697 -4.0812902 4.2835927 -3.9787498 -0.9141269 5.981852 -3.9689252 4.672779 1.2726572 -0.8048744 2.2841084 1.0681912 4.3936825 1.8732762 -8.886702 -0.69382584 -3.617428 -0.9220784 -6.228193 4.9346776 7.5978503 0.87257856 -2.149491 -2.9541457 -1.9880404 2.4909542 -0.053798854 -0.057617903 1.3499101 -2.8196456 7.0058804 -1.1322173 -2.6063352 -0.92099464 6.5362487 -0.82900256 0.09880905 2.731655 4.309374 0.82113683 -1.7128937 -0.61714756 1.0265316 -5.3055754 -8.108687 -3.8238778 -2.1497617 3.2683973 1.1725944 -2.953436 5.856137 1.4889888 -3.2645023 0.7554071 -10.121393 -3.7270792 2.290421 -4.480158 -0.2731673 1.1386243 4.5457764 12.719631 8.687405 -0.73071575 3.5844617 2.3765228 5.204831 -14.570554 7.703392 7.6153045 -0.34175485 6.31633 6.9085827 -1.3351371 -11.327637 4.0944486 10.91601 2.1129231 -1.7401567 -1.8203492 13.448987 9.843181 -7.0845103 0.11828443 -2.1091752 7.0119143 8.777902 -18.032692 -2.5379763 2.3758173 -11.349638 1.6555208 1.0986178 -3.361122 -19.12904 4.7803054 1.5068852 -2.3983612 5.7913218 7.474738 9.680422 -8.331835 -8.898943 3.5541832 -2.9492474 -8.384386 5.801159 -2.6967676 5.185 9.180009 -5.961419 0.21942207 2.6838646 6.5461617 3.0441997 2.2819624 -2.26222 -3.7825975 10.159459 6.213896 -5.7371697 -3.991751 4.8784246 -0.39711338 -8.941301 -4.373574 6.136597 0.2154184 -9.043794 3.8341036 -0.33200485 1.3436447 5.4082975 8.699508 1.7909174 -2.4492738 -2.7861168 -1.2022696 6.067045 -1.4424417 0.51126814 2.348421 0.7884535 -6.0187807 3.8518898 5.1098046 -1.3971813 -0.33206677 3.4935992 -5.3328495 6.9356003 1.3484867 -6.3801 7.9949174 1.4394253 -4.7902374 5.9240155 -1.9806973 2.5433936 1.8441277 4.639805 -2.1932433 1.4752375 0.5043716 -8.23987 1.1454213 -11.755035 3.425658 3.1238058 -1.8989241 2.2374709 -1.9563341 2.6968143 6.1068025 -0.25087503 -4.8598814 1.9323515 -0.7737514 -0.35579288 -4.6440063 -0.81040967 -5.6984406 0.089616284 -1.5461743 -3.448688 -2.5241392 -1.670896 1.9866322 3.4742181 1.8884372 -4.528986 6.5741596 1.8193597 3.430088 4.08417 0.4545421 -1.2123405 -3.507254 5.243376 -5.542668 -0.9621831 -7.536911 -0.45861572 -9.339829 -6.5176935 3.2578385 -3.6822357 6.1992884 0.6370038 4.5365705 3.0141642 1.9137018 -0.7294488 -2.307387 5.7482905 9.972543 4.9205217 1.5169922 3.5711496 6.0334635 3.2939744 -1.0801938 -11.240854 2.3283987 -8.446273 2.5923781 6.746537 -3.572063 2.2302113 -0.8802699 9.070883 5.4505587 7.5957446 5.345585 7.029296 -0.39326364 1.630142 -6.37498 1.7775551 5.3071446 2.950099 2.546933	Aurachin B(1-) is an organic cation that is the conjugate base of aurachin B, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
4479093	0.72403264 1.1263193 0.8188597 -1.4344516 -3.4889972 -2.8141184 1.7816715 1.3451741 -1.165612 1.586433 2.1211104 -1.7182394 0.7107242 -2.2368698 -1.20162 -2.827919 -1.6294787 -1.029373 -1.8722583 1.9400358 -4.5916843 -2.8353634 -2.3141487 -2.682721 -1.5355058 1.2331309 1.0690287 1.2156328 0.22319295 -4.0019283 -2.5466297 -3.8050761 0.090781346 2.6160438 1.9977847 0.33053333 -0.01845549 2.2072823 1.2083855 4.4159265 -2.3202202 -0.72498226 0.6500279 -0.008689556 -2.2299552 1.3195091 0.71655333 -0.21749479 -2.5285194 0.49362573 4.423762 0.23766948 1.3736495 2.5242271 2.7849135 0.64923537 1.5207233 -1.378496 -1.1486323 0.14140657 0.94133854 -0.37059283 0.32550165 1.0453974 -1.6615688 2.1537852 2.315859 -0.09190849 1.5815609 -1.1023829 1.1099366 2.5864148 -3.4600482 -1.6685878 -3.0265791 -0.67379785 -1.9973747 -0.53674215 -0.6112259 1.5231662 -1.8573537 -3.1397004 -1.170228 1.548881 1.3378587 -1.7972673 -0.76838434 2.4412863 -0.106933326 1.1439078 -0.7116659 0.58527684 -0.9800726 1.0176941 -2.256326 1.7007766 1.7494822 -1.6252916 -1.2791014 -0.7271088 2.1767826 -0.63919604 -1.4772173 -1.989568 -1.953481 -1.352347 -0.14415519 -0.9682604 -0.8321755 1.9846488 -1.0601068 -0.5271211 -2.2760408 0.43617555 0.60347486 0.73487234 1.8290768 -0.6352854 1.5189822 1.1484016 1.7503406 -1.5901963 -1.9865384 -1.3546082 -0.7342463 -1.5646929 2.6439955 3.625916 0.3908662 0.26997045 3.26403 -1.5391345 -3.0814872 1.3191674 1.711409 0.10425299 1.1290125 -1.2835245 5.176108 -0.73403615 -0.13123369 0.49740535 0.20942773 3.0577369 3.9168324 -2.2909374 -0.31866693 2.3341074 1.1227582 0.5533439 0.119809814 0.10151692 -3.3316264 -1.0184427 0.059117332 0.1365724 3.6360729 0.865651 0.99086696 -0.5751331 -3.1039476 0.9778962 -0.6980508 -1.5225695 0.36287647 -5.1768775 3.1629393 2.0629594 -2.9425423 1.9624774 -0.4384309 1.0039209 0.8206609 1.2116377 1.0759109 -0.76510245 2.5610049 1.876291 0.6473651 -3.1244028 2.5735078 -0.06619398 -1.576293 1.0466427 0.052987844 -0.602548 -3.15422 2.271293 1.3708082 1.8563349 3.867104 4.454281 0.5711485 -0.08212736 -2.1702476 0.824857 2.5421581 1.4264045 0.45595676 -1.4702047 -2.825552 -0.72024393 2.0434892 3.4645863 -0.37568057 -1.1095254 1.5599754 0.13222401 1.1885918 2.321596 -0.49856648 0.17452875 1.0005181 0.19355369 3.5519116 -0.41536278 -3.259813 -0.5651717 1.2921718 2.211361 1.1855968 -0.40266913 -1.48574 1.5075828 -4.7972636 -0.5660931 0.21690068 0.020433366 -2.1459827 0.70079833 0.5263957 2.5324967 -1.889575 -0.57084453 1.8701179 -0.18228418 1.9876142 -0.77973735 -0.03948152 0.62024164 2.5519648 -0.88108504 -1.4424522 -0.990356 0.7311936 -2.1324735 0.6811252 1.2239262 -2.7362168 -1.1450018 3.0617025 1.1926243 0.5574949 2.4349253 -0.47296113 0.93656 2.2139435 -1.820338 0.2060278 -1.2162135 1.1894501 -1.543043 0.32616246 -0.5281404 -0.5519428 1.0069895 0.11343743 -0.8097408 3.159871 -1.6082205 -1.6907291 1.4473493 3.5879133 3.1524956 2.4113853 -1.0635979 2.0584986 -0.5280088 -1.5993736 -1.8251219 -1.0201089 -0.842975 -1.6265869 -0.7807251 3.3414195 -0.71761495 0.18160018 0.22062977 0.17561126 -0.38752696 5.303121 0.22246417 1.680907 -2.7363656 0.17825046 -2.1666455 -0.7541813 0.15376464 2.871756 0.6284341	Aurothiomalate(2-) is a C4-dicarboxylate which is a dianion obtained by the deprotonation of the two carboxy OH groups of aurothiomalic acid. It is a conjugate base of an aurothiomalic acid.
5281797	-2.187385 2.3116908 -2.9402566 -4.857402 -1.2295623 -8.199451 -5.6321926 3.879428 -0.5250867 2.5268066 8.374682 -8.923 2.179422 11.858973 8.542761 -1.8120598 7.3131433 0.10868177 -14.43703 1.9902171 -3.1570034 -8.530187 -0.7673176 -8.145689 2.178009 -2.4011636 0.62501305 11.122399 -3.78784 -3.0537872 -1.342459 -0.1366709 4.782446 2.4670734 2.729195 4.6992784 0.84715277 2.3724031 1.4359022 -2.899842 1.0944244 0.08950624 -0.5936013 -10.187683 2.0758097 -1.9766436 8.545262 -4.2919717 2.2210689 9.289931 7.2921453 -0.94370914 4.878221 7.084674 -1.1427656 2.8046625 -8.560061 -6.2636285 -3.9054692 -2.313907 -1.7684515 -3.5291378 -1.591855 3.0371985 -3.2826288 0.110278815 2.6967409 2.077051 -0.82899463 6.572294 4.749201 -1.2375193 -2.765152 0.9344926 -3.080971 -5.566011 -8.668901 11.268243 10.042851 6.7511907 -0.0016269386 -4.8812156 -1.008587 0.69424397 1.5820823 -0.74475247 0.12374818 -3.6619642 10.260325 -4.0123496 -1.9431242 -6.439343 0.65037096 -0.08657956 2.0631378 1.4921192 2.8302674 0.83536816 -4.8271294 -0.47957343 -0.202413 -9.327144 -10.106152 -3.072758 6.245158 2.510841 -0.6602074 -4.1827083 3.2849262 -3.3400896 -4.9278045 -1.4770902 -4.5728865 -0.97987795 6.9193425 -6.735956 0.50981706 -1.7237747 3.8888884 10.992064 5.783441 0.5834849 -2.9454522 -2.0758412 8.409119 -8.711041 6.3499885 6.6935787 -4.8466177 3.7028427 3.8358548 1.4953101 -10.126129 1.4891417 13.085199 5.8055763 -2.6197915 -3.4486933 7.677046 10.957402 -5.9891677 -3.2039566 -3.17392 7.6284018 10.506179 -11.568721 -1.5323176 -0.24708375 -9.6603 0.8053063 7.821203 -3.1363719 -18.134344 4.6159945 -2.3489962 1.4050031 7.8137546 3.7799153 1.534654 -9.84609 -5.089571 1.7957172 -1.569538 -5.9766617 9.050443 -3.398294 11.607063 6.1459084 -3.463704 -5.086657 0.04713787 4.369714 6.739545 -1.4024699 -0.465389 -2.003169 6.390856 3.3054752 -4.9988537 3.5901551 5.153864 -2.991902 -12.009465 -4.58171 5.243153 -2.5536656 -6.717534 3.9414878 -0.8622552 1.8395603 5.5575323 1.3249974 2.1020784 0.8312895 -7.00865 -1.187963 6.2871046 -3.1052008 -2.0091155 -0.9594138 1.9160149 -9.702255 3.1925373 4.66633 -2.1131036 -0.5777353 -0.13453585 -4.127833 5.539515 1.204474 -3.3704576 7.7572303 0.5208429 -2.2883487 5.254355 0.9038339 0.6324117 3.7711518 -0.63745373 -4.0726595 1.4822532 -6.444753 -6.593384 -0.9471054 -7.689395 -0.07681172 7.695548 -2.9255836 2.4726782 -5.6171446 4.317149 8.773167 2.609154 -3.3733048 -3.724342 -0.3594159 -2.9971554 0.1958888 0.057086617 -5.444639 0.6803604 -5.4649405 -6.017804 -0.53807914 1.9870353 -1.448459 3.5167463 0.2956308 -3.1012754 3.1225073 2.2570794 6.35439 2.5976326 0.44887167 -3.6284337 -2.6667392 3.1478467 -7.830664 1.4593363 -6.875446 -0.65454584 -8.516335 -6.389899 5.612728 -8.733734 2.2385988 0.34793982 2.8882756 1.5689058 5.738458 3.1981535 -3.0353491 0.31219035 12.944968 9.436053 -1.4732517 4.470107 6.3242264 3.0486403 -0.92422223 -12.221768 -4.4008026 -6.8641577 6.3911095 6.781693 -7.1150727 2.7700217 0.24579708 10.8823805 3.6675467 2.2520533 2.1271093 8.542758 -0.65200067 1.2666833 -6.6594725 3.849524 -1.8922619 3.0291562 4.2068872	Luteone is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6. It has a role as a metabolite.
716315	-1.0449919 3.0436673 -1.8913622 -2.2614489 1.0178134 -4.8869085 -3.6371224 2.25351 -3.1388097 1.1744975 2.9332285 -5.097072 -0.09754878 3.1319268 -0.27188742 -1.6310055 0.3390067 -0.41299504 -6.1492496 3.5032957 -4.7452602 -2.657118 -1.1504654 -4.256417 -0.12316683 0.5740185 0.26866704 1.6310365 -1.0766649 -2.5307093 -0.5861891 -0.95188546 2.0129547 2.2037017 -0.5078735 2.361116 2.1901302 1.7737037 0.17162088 1.3486633 -2.588798 0.85611594 0.9586878 -2.554709 -3.6028888 -1.3523791 2.1760874 -1.275416 -1.1393807 2.2680516 3.1549442 1.750747 0.458712 2.0737872 -0.9137411 0.15893358 -0.23110542 -2.5993125 -1.6675454 -1.061764 -1.0871372 -1.0547093 1.4709818 2.3802142 -1.6088123 2.3989432 1.0022857 0.14015554 -0.43322784 2.2225378 0.34470436 2.7464366 -1.4765724 -0.008790866 -2.1338754 -0.88497925 -0.58440465 2.7103777 2.6578157 3.7487864 0.08973285 -2.2105894 0.2635677 0.3277906 0.9651509 -2.0248654 0.7894962 0.90430015 4.4850245 -0.5814534 -1.8279787 -3.5588696 -0.5048332 0.3211201 0.00049361587 0.85165143 0.39763638 -0.61859435 -4.861708 0.79236317 0.73555905 -0.8776381 -2.4293308 -2.5134263 0.73346454 0.7722432 0.30762216 -0.32290035 -0.034265243 0.644453 -1.4893477 -2.688574 -2.4823458 -1.1779649 1.4619193 -2.5346591 2.5913808 1.9735217 0.9868372 3.1781182 0.8753498 -1.1450114 -4.356291 -0.48213333 2.847878 -2.6329398 3.3277156 4.8228197 0.030031025 -0.90200806 5.321138 0.70235884 -4.3876657 1.2763482 5.015885 1.5120938 -1.6401898 -1.9187416 3.1875553 0.5919884 -1.0191338 0.91557795 0.99376744 3.058258 6.5552216 -6.122672 -1.8404981 1.5021305 -3.5766249 2.010675 4.326533 -3.4425695 -5.4804816 1.257008 -1.2572706 0.8623776 4.5026445 1.8923663 0.9490253 -3.179063 -1.7684588 -0.6060763 -1.1693543 -2.6778433 1.973829 -3.453187 7.4873652 0.8266722 -0.91337925 -0.85464954 -1.1322855 -0.2720351 4.5876994 -0.67557615 2.108175 -2.6560664 6.2019916 0.53313893 -4.702361 -2.7285893 5.684585 -0.5544831 -4.3311734 -1.0706309 5.066439 1.991654 -4.2438397 0.41081306 1.1809195 1.5151656 5.8812437 0.65177286 0.39476764 -3.5873537 -2.5423398 -0.5969623 1.1721995 1.0480257 -0.08900204 -0.98141044 -1.0722976 -3.5860589 0.27613026 0.50656116 -0.0012651235 0.3064008 0.6070666 -0.9744441 3.9881504 2.1170492 -0.023719737 3.9289067 1.0653839 1.2275378 3.976913 1.0746148 -3.5789852 1.0553654 0.18879509 -1.5695772 0.4487474 -2.930022 -4.5460167 -0.022590853 -5.856173 0.49305943 0.95292336 -0.4347686 -1.2477608 -0.009635583 1.1405007 6.4715843 -0.1776656 -2.4572148 -0.50655687 1.1735694 -0.2522745 1.1012677 0.87254834 -0.6808406 0.68769825 -1.7881101 -1.5968695 2.0074182 0.032797284 -2.9143486 1.3093971 -0.034371145 -3.689768 0.79768753 2.461166 4.173974 1.2812855 0.49249515 -3.5612693 0.19452308 3.405431 -3.4951088 1.2482833 -2.6424732 -1.1870795 -2.4044862 -1.8271508 1.9480243 -2.879433 -0.8975687 1.3847826 0.21056709 1.3536718 0.5945335 0.18315758 -0.081499174 1.4138097 4.0841966 6.7797475 -2.4318128 0.6295519 2.3701475 -0.928611 -1.0276898 -4.681317 -3.197441 -2.0028734 3.7149687 3.5368195 -1.6895566 2.1417484 -0.33360368 2.6110208 -0.50365496 3.7221885 -0.27533585 4.1634536 -2.1161695 0.26439226 -3.9108224 1.0587338 0.93770725 1.4560143 3.1531656	M-fluoro-L-phenylalanine is a phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 3 on the benzene ring is replaced by a fluoro group. It is a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monofluorobenzenes.
11551966	2.144056 5.5702434 0.44632125 -6.754715 2.2408695 -5.8488684 -5.20443 6.053612 -6.2857213 3.6803155 5.6639447 -7.074887 1.2571161 -1.5915376 -0.28572118 -4.005483 -0.54964644 5.415761 -8.907081 -0.0027684867 -5.166857 -1.9370735 1.0679162 -12.296047 -1.283168 4.5260973 -0.9532248 8.414554 -5.11462 -5.740208 0.124760404 -4.5750775 0.08856502 4.4540043 4.064071 5.639694 -2.4998238 12.0110655 -2.0399175 5.7749724 -3.5914626 -5.1192317 0.772745 -3.4360678 -8.257557 -2.2613196 0.16208194 1.5394628 -1.1485586 5.826375 8.625125 2.6713903 4.9414163 4.823979 2.3492417 -7.215704 0.037599362 -4.261713 -1.1829627 -1.1973722 -1.5208927 -8.1328945 0.27283636 10.16539 5.34058 2.2561 -2.1573796 -2.1957767 2.1322746 0.27114204 -1.2514628 -0.85649467 -4.116434 6.019593 -2.1591272 0.060576517 -2.3617923 6.4688044 1.8410436 3.4590645 -4.358581 -2.7282553 1.3172727 5.033551 -0.23788601 -1.3323996 3.4015703 0.9948305 12.239601 -4.525158 2.0040421 2.9449172 4.136713 0.2018826 1.2727455 -1.3509282 0.9942652 -1.1963241 1.9361149 5.802599 2.2507524 3.146086 -4.547077 -1.400671 -6.2059755 4.6993194 2.3907218 -1.8325537 3.271199 7.794972 -3.1922958 2.8286443 -7.9437933 -1.5469929 3.8080678 -1.993712 1.4047756 4.0612707 4.2832317 8.653359 8.438293 2.2517073 -7.4326563 -1.3540921 5.703111 -13.447321 6.291279 9.055144 2.98016 4.823797 11.177482 -5.7129464 -5.6075096 4.7651014 6.1363564 0.44020098 2.115003 0.25606078 8.885455 1.2526758 -6.32774 1.6580418 -0.5892644 4.1203 12.05823 -13.5904875 -4.502935 9.007703 -8.202898 2.5391529 6.9509363 -2.2839537 -8.021334 3.239072 -5.2542777 3.5164044 5.4424443 7.243786 11.794823 -3.400757 -7.6978145 0.5573472 -6.1369333 -6.475147 7.830653 0.5126053 8.553326 9.038412 -5.7332826 4.3990273 4.014684 6.1467295 1.0282012 1.0961303 -0.3229448 -2.5604122 11.995188 3.9214387 -12.879987 -11.118637 4.2548842 1.3500754 -5.8492217 0.43123186 6.5496383 4.4378715 -4.6816745 2.0154574 2.5951216 7.0932455 4.191837 8.204659 -3.0118706 -1.1528666 -3.133993 -0.7527992 2.5161843 6.1729894 3.8344798 1.53059 -6.5646286 -5.1343603 2.6546154 4.5322046 1.5942163 -5.9022946 1.8345118 0.073425256 1.9743944 2.4721305 -4.5095816 1.3701049 5.402427 -7.45392 1.9786707 0.048515983 -7.2864122 -0.4742907 6.966098 -3.720625 -1.1781595 1.7010806 -6.8854356 2.01026 -16.903713 2.275415 -1.4594128 -0.62741524 -4.230918 4.583794 0.9040331 5.247203 -3.562302 -3.9382648 -1.0266937 1.1018742 7.43848 0.62447244 -2.8337493 1.0349429 -0.61797893 -3.9012244 1.7417353 -1.2581064 1.019009 1.2251873 4.3494325 -1.832455 -5.0888414 6.971099 5.126696 1.5809809 1.0022758 -0.14339778 -0.91466475 -1.8547568 5.063886 -7.28614 -4.8658876 -5.9807544 0.1275825 -4.4909 -3.2044218 -3.6127949 2.6395543 -1.6685932 -1.8987167 -5.167557 5.395746 -0.4330939 -3.5281658 -4.7054605 2.6279309 5.178082 3.8132641 6.2400475 -2.8490741 -2.0887408 5.2773633 -3.1208315 -6.5435057 -4.804966 -4.653438 0.30721298 7.25338 2.5308988 4.4633164 -1.5806497 5.719172 3.852677 6.869863 3.5961328 6.5640526 -0.6299793 4.523686 -6.9015923 5.429257 -0.8177858 3.3854923 6.785916	Hexadecyl benzoate is a benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of hexadecan-1-ol. It has a role as a bacterial xenobiotic metabolite. It derives from a hexadecan-1-ol and a benzoic acid.
38222	-0.2845958 3.0277262 -0.5794303 -4.1326904 3.41114 -6.677801 -4.5414553 4.647394 -4.901404 3.3048115 5.9306026 -8.199374 0.4108583 2.149909 2.017976 -3.9836755 -1.2840176 3.139771 -8.385645 1.0664431 -6.805639 -2.557162 0.88620865 -9.785231 0.2678398 2.873102 -0.37278813 6.519949 -6.374826 -3.4972548 -1.275153 -2.3340185 0.15092644 5.1033554 1.8243794 5.7965264 -2.2690904 8.605418 -1.5060192 2.9370902 -2.1912637 -4.3790116 2.5269153 -1.1314865 -7.077972 -1.3091816 3.523263 -0.9120592 -1.5915599 6.331912 5.099115 4.150468 4.893436 4.8136296 -0.059069633 -2.3966582 -2.251696 -2.3830106 -1.8063563 -2.1507668 -0.5882745 -5.234608 -0.18886486 6.019824 1.6088179 1.6835886 -1.2927208 -0.5754849 1.5235478 0.5182789 0.7901075 -2.3831146 -1.599626 3.6570275 -1.8750904 -1.6089326 -2.469569 6.7040443 4.8030515 4.4794383 -0.783599 -2.8679152 1.0400496 3.9128737 -0.110199474 -0.55778 0.73125535 1.3712381 8.723526 -3.6719658 1.6375948 0.74510235 0.89383626 -0.46962792 1.3692269 -0.0022147521 3.3527534 -1.4879043 -0.40504926 5.3188143 -0.8387174 2.1117086 -5.9977694 0.142333 -1.8833674 3.6059194 0.57060057 -1.3601379 3.180077 5.464027 -7.200034 1.9936699 -4.5570307 -3.6159673 3.167646 -1.5658765 2.9295278 3.212939 2.2385364 9.365947 7.1575093 1.8397261 -6.9716063 -3.5898712 5.819294 -8.273511 5.568101 5.875487 1.6694106 3.8604248 8.288397 -3.7916658 -3.7803714 3.5733664 5.0649815 -0.24558482 3.468614 -1.4467657 6.9465766 1.4414698 -5.87893 0.5118375 0.557773 2.279892 10.808079 -8.451216 -4.9373536 6.8018208 -6.19492 1.5601337 6.982578 -4.497672 -4.978809 0.5364264 -4.6536155 1.9556323 4.2356462 4.394025 7.2528124 -1.9621623 -3.9523752 0.7712899 -5.889422 -3.1606812 6.6406302 -0.24604475 6.7846994 5.2782826 -4.2210145 1.5221183 4.098723 4.6827297 2.5046458 0.2076933 -0.54465866 -0.5445682 10.215745 3.2164164 -9.092751 -6.529413 3.6076846 2.9194958 -4.761367 0.11692311 5.7387743 3.8078482 -2.9539437 1.6354184 2.5891104 4.172539 5.1574273 6.5048475 -0.7531436 0.05705869 -2.1766295 -1.1844944 2.2218268 4.104676 2.116591 -0.2867917 -4.3287497 -7.612896 3.4714644 3.7689652 1.5301971 -1.9295794 0.16081299 -0.30144727 3.3323781 3.4385333 -4.627373 2.9605277 3.6348853 -3.1498423 2.4338293 0.27312657 -4.508923 -0.5462293 2.0891058 -4.4388976 -2.559646 -1.778434 -6.8894615 1.844484 -10.875885 0.071884066 0.8409744 -0.0812128 -1.4637809 2.3775644 0.451438 6.45886 -1.8713597 -2.6161199 -1.1031463 0.80030525 5.662737 0.92239904 -2.5065134 0.87065196 -0.5092696 -4.2581954 0.597823 -0.3427393 0.013907023 0.70180917 5.5187626 -2.7207015 -4.4722714 3.9120166 2.6815693 3.0005295 1.4452348 0.7838152 -2.8220608 -2.1399894 4.2907495 -5.2418656 -3.6432724 -5.4099183 1.175862 -4.119749 -1.6182299 0.14667976 0.017640725 -1.8232195 -0.13721713 -2.522659 3.7347753 2.485583 -1.5212034 -3.5824726 0.37551218 5.937994 5.7140694 2.7622278 -0.8404661 -0.32439706 5.618092 -3.106017 -6.736771 -5.0386906 -3.70381 3.3406637 8.470951 -0.76240313 4.9981084 -1.1308417 7.273674 3.0788922 6.7810655 0.27926445 6.7332997 -1.3154261 1.936785 -5.177751 3.3473444 -0.002948396 3.901999 4.846622	4-undecylbenzenesulfonic acid is an arenesulfonic acid that is benzenesulfonic acid substituted by an undecyl group at position 4. It has a role as a surfactant.
439715	-0.87361956 7.0887623 -2.496643 2.2332406 0.990659 -10.208164 -4.8116856 2.8160207 6.9542556 0.812454 3.8212903 -5.7174554 -3.5658827 11.529909 1.1407323 -4.331098 2.4345446 -0.06781415 -14.385504 5.9349847 -4.2388334 -5.824314 -11.558869 -2.9296954 -4.447945 0.8189219 -1.6255962 3.2197306 0.7785533 -5.381303 2.028286 -3.183449 4.098711 5.5415506 10.313097 -0.13418555 1.0197772 3.914056 0.21279983 -4.87508 -3.955219 1.6931726 1.2826433 0.1734453 -5.293821 -0.9253319 3.2330263 1.4309117 -1.6002245 4.308038 8.678448 -3.0973651 3.6549203 4.7001715 3.851646 -2.0411901 -3.339121 -1.5828487 -4.9374228 0.17606884 1.4348627 -2.2999277 0.83584446 5.7966366 -4.065794 0.26464087 2.1066005 5.8672786 0.60411346 -3.444677 2.6446524 1.0415596 -2.0067966 0.8406133 -0.40457562 -0.24216062 -6.137266 4.586072 2.1208596 2.0695896 -3.0286927 -6.447349 2.4853742 3.2043066 -3.0716722 -1.97288 6.6431966 1.8699273 3.1161664 -3.7436528 -0.025696263 -1.95491 1.8554729 0.09678429 -5.281275 -2.395546 3.4957054 -1.7965566 -1.0389456 -1.9247407 2.3833098 1.6987636 -10.391548 -0.9218575 7.1837716 1.9318396 4.1450906 1.7869895 0.4630242 3.0105445 -2.9796085 -1.0438576 1.5209421 -2.7943501 9.867548 -4.51662 -1.8814446 -1.3956193 9.408703 6.568447 5.6492586 0.6287193 -10.270379 -3.8022351 6.6887445 -8.851066 10.59363 3.761186 -1.4372274 6.1106153 -0.09013601 3.473411 -7.792471 6.79374 15.468373 1.6332784 6.7738237 0.98750114 8.2751045 9.957679 3.2895916 -3.2999897 6.792575 5.935748 10.533587 1.7715359 -2.4413996 10.641123 -8.275332 -2.0917635 6.0069785 1.7161093 -10.873241 -0.91641337 1.1314459 0.87744087 9.126014 3.9472983 4.7872505 -4.586775 -6.0313025 -0.5803004 -8.538089 -1.7631255 4.228353 -5.5373282 15.482251 4.0951777 -7.291229 -2.6233382 1.3893127 0.7566836 6.122283 -4.64449 -1.0561745 -1.2856209 7.626507 2.6876879 1.960036 5.099221 -4.418528 0.451777 -5.217915 -0.6850905 2.2819855 -3.2368298 0.34920394 -3.8971655 4.3394785 -4.6201572 6.953057 -0.52605236 -1.0788753 2.242415 -3.7536707 4.7648916 1.7803781 -2.7879362 0.61495495 0.33726537 0.50130916 -2.9310076 1.8380039 7.8294044 5.4470363 0.2660002 2.8329442 -4.530642 3.265852 3.0892625 3.0413673 -0.1556197 -2.017258 0.012926996 -0.8935994 4.484308 1.0362883 3.381173 1.0175953 -4.8611703 -1.7385967 -10.307408 -3.063634 1.7800081 -3.100131 -5.377814 -4.2982736 -4.8478417 0.42949253 -2.2222593 0.24959725 1.6040578 2.056433 6.1928105 -2.5945888 -2.5800657 3.694154 1.5215781 -4.6006837 -2.2370753 2.5256343 -8.938443 -8.190487 -0.78440493 2.9411724 -1.8422629 5.084441 -2.7755926 -4.2744713 -2.4099467 9.321248 3.8483086 1.0121956 4.3626847 3.0088956 5.171708 2.42123 -9.198727 -5.9217 -1.1885799 -3.680465 -2.3206959 -2.0582685 1.9200912 -3.3476818 -3.9422019 1.6309611 1.1447246 4.664201 0.47592905 2.3159995 0.04924108 2.513692 2.0650003 10.224463 5.025704 5.1280293 -0.27001113 -1.8369315 2.6243584 -1.9112881 -4.9483333 -2.5277512 2.331872 4.826072 -5.69747 -7.148291 -5.1434307 5.926732 1.3118325 1.3422323 -2.1005864 11.376283 -3.0187848 2.371656 -6.290077 -0.254253 -4.037434 2.5519297 1.9249386	2',3'-cyclic UMP is a 2',3'-cyclic pyrimidine nucleotide in which uridine is the parent nucleoside. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic UMP(1-).
70680268	0.18765949 4.8289523 -0.5781698 -2.0308137 -0.12657456 -5.9231367 -4.3030357 3.216905 -2.003639 3.369422 6.6844945 -5.179249 1.1921353 4.0105352 2.0134466 -1.6829637 0.7082065 0.31610167 -5.5401464 1.6815885 -4.1641397 -3.9826603 -0.9043093 -3.9380648 -2.4120245 0.06299335 0.07764277 4.3968234 -2.1028366 -2.5329878 -2.5695775 -2.458491 1.707133 0.9981632 1.1919496 4.8876767 0.32067212 3.1207783 0.6472568 2.2035487 -1.2688744 -2.8432498 -0.014185075 -2.0629997 -0.3017611 1.6380013 5.488851 -2.7287645 -2.5926757 0.8533558 4.8730874 -0.68165207 2.8050659 3.644744 0.74669534 -1.0965527 -2.3328784 -2.730319 -3.486702 0.84406537 0.15944237 -0.37080497 -1.2781602 -0.86371386 0.19877306 2.2450538 2.3628993 2.2287974 0.7054641 -0.25873047 1.7705952 -1.4709206 0.16087253 0.96594524 -1.9528598 -2.549806 -1.8590547 2.8530538 6.1461596 1.8797927 -0.19111657 -4.9102073 -0.6482848 -0.40867606 0.88539916 -1.7802119 -0.7742585 0.63505805 2.6068337 0.0688668 -0.4349143 -0.36093786 0.14007795 -0.6470822 -1.0462815 0.83165765 2.4081368 -2.1674757 -2.9027846 0.32490498 -0.48066744 -1.0498286 -3.4726374 -2.1887999 -0.6267422 -0.48605815 0.8164518 -2.6396904 3.638273 -0.26900995 -4.6485443 -1.3429811 -2.3951972 -0.4337846 2.194245 -1.2517402 -1.289472 -0.5885854 1.516318 4.1183968 3.8843942 -0.35737535 -3.0180557 -4.2485924 4.787097 -3.8419516 3.036173 4.4368396 -0.83235455 0.24963313 1.0568001 -2.287685 -4.3547754 1.1862196 2.3098078 2.9575942 1.0331026 -5.710431 4.483212 2.6052392 0.4782018 -0.7550343 -1.2798237 3.820157 5.705861 -3.3834648 -0.2580438 3.9259167 -2.5044885 0.028960787 4.2735195 -2.1933036 -6.4164557 -1.851192 0.08478192 0.715444 3.3570886 0.4883263 0.28713396 -1.3143463 -2.9686267 1.6466242 -1.9345998 -0.6992332 4.634155 -2.5384603 3.7731998 2.9509783 -3.8193088 -3.3298113 1.4292104 1.7942045 3.4943078 -2.9967191 2.297189 -1.3389759 6.0134563 1.4229176 -2.4635017 0.29105222 2.8079586 -0.93207324 -4.752854 -2.1645963 0.7306763 0.09362443 -4.2649865 2.615168 0.2252823 -0.166587 3.4848862 2.147631 -0.12227912 -0.45899826 -5.761375 -0.0008393824 2.4905672 -0.6996393 -0.85436374 -0.7925445 -2.8702781 -5.253085 2.3497324 2.0580082 0.15863305 0.056265965 1.1732421 -1.0306859 3.481911 2.7599251 -2.741086 4.37243 1.0519525 0.22041371 2.3898284 -2.5784903 -0.32885304 0.5365075 0.022375688 -1.4897674 0.6161751 -2.6909595 -4.1296463 -0.7033613 -2.6996727 0.04020466 6.766584 -3.8004827 0.6620982 -3.966866 0.31540394 4.8345222 1.6720779 -0.1383554 0.16549177 -0.24391799 -2.4761913 -0.28470686 2.2171192 0.33967966 1.055872 -3.859785 -2.3369477 -0.0010483563 1.2113869 -1.2664586 3.2438755 1.660913 -2.9436634 3.0639155 0.5609122 4.1565423 3.9756713 -0.63246244 -3.9455612 -3.129001 3.6387742 -3.9145901 0.9881259 -4.91183 2.083909 -3.2721806 -1.1515174 1.2833527 -4.0943007 0.0041625425 0.3917151 1.4675653 2.4045196 2.669562 1.2031199 0.330289 2.7787843 6.2488422 6.5141015 -1.2761275 4.729924 1.9837778 1.9625647 -0.80990076 -5.908763 -3.3370264 -4.292914 3.0455904 4.486363 -2.3944914 1.843214 -0.43854192 3.0707934 1.2983241 3.7776756 1.8942504 2.7043102 -2.371528 3.5367928 -0.08167446 0.432773 0.20095462 2.272172 1.738042	4-hydroxy-3-nitrophenylacetaldehyde(1-) is a phenolate anion that is the conjugate base of 4-hydroxy-3-nitrophenylacetaldehyde; major species at pH 7.3 It is a conjugate base of a 4-hydroxy-3-nitrophenylacetaldehyde.
637090	0.4280413 1.0286976 -0.36253256 -0.9474391 -1.6468858 -2.6382542 -1.7163168 -0.16478269 -1.5251226 1.1416732 3.0663095 -1.5397348 1.8174746 0.53136784 0.32354632 -0.6121032 1.3465239 0.01588849 -2.915246 1.5755076 -0.2476784 -1.3676525 0.18652764 -2.6603038 -1.7423288 -0.3540506 1.600535 3.1504612 -1.302116 -1.443485 -0.789729 -0.667382 -0.110261634 1.7289095 2.6930017 1.6743746 0.62903273 0.7758233 0.9418785 1.023652 0.29939586 0.42075565 -0.5322617 -0.44027412 -0.93965256 0.10644832 -0.30373436 -0.70682096 -0.25509992 0.07385347 1.8734132 0.4351014 -0.118099555 0.9758071 -0.060986985 0.24348083 -1.1007366 0.78502095 0.38755453 -0.9009057 0.36735094 -0.55223644 -0.13005608 1.918092 -0.97843426 0.61455643 1.2650158 1.2198528 1.639043 -1.2960501 1.849465 1.3050146 -1.8022068 -0.50358444 -0.6201352 -0.9916283 -3.2222922 1.8257799 1.3596251 1.688633 -1.1401979 -0.8258303 -0.28734192 2.3022637 0.6810249 -1.4841703 -2.5991826 -0.5451851 2.0257077 -0.7012819 -0.22951245 0.034963995 1.3890612 1.2534757 -0.97863543 -0.07501549 4.0978193e-05 -0.8947457 -1.1556141 0.0014423504 1.4753413 -1.4378304 -1.4694265 -0.9404064 -0.15920435 0.95158064 -0.7308003 -0.5034597 0.14052331 0.55009294 0.042162444 -0.5720304 -2.5718248 -2.0016577 0.4366632 -0.6275682 -1.4677417 2.265577 0.73053586 1.7655184 1.0028206 -0.65578806 1.4941169 -0.78789294 0.7796924 -2.360087 2.362871 1.563592 -1.4001538 0.7244193 0.427963 -1.0860337 -2.3157148 1.1200936 1.5204426 -0.36305922 0.4888175 -0.21835124 2.960335 1.6014687 0.6958406 0.4281115 -0.24260469 1.0504806 2.059672 -4.008568 -1.4292873 1.7380157 -0.28942734 -0.46581888 -1.239001 -0.48752066 -1.7353534 1.0685567 1.2059772 -0.41400924 0.022519246 1.3761694 2.296677 -1.5642426 -2.40002 1.5272099 0.92078996 -0.8302682 1.052466 -0.5852106 2.0842009 2.597947 -1.1749761 -0.08737803 -0.32971907 2.7984653 0.36491233 1.1033236 -1.0593542 0.40084007 2.399969 1.3069125 -0.21016492 -0.64630455 0.8841146 -0.98694724 -2.9566028 -0.71032655 1.0729829 0.03219454 -2.475031 -0.28131133 -0.09065837 0.65356284 1.5972518 2.0258296 1.4287019 -0.55755407 0.73744667 1.5092758 3.1958897 -0.7505832 1.1694415 0.72576857 -0.28073415 0.5906692 0.14958061 1.0717806 -0.68119645 -0.7994126 1.2048434 -1.4902437 1.3032817 -0.4991905 -0.14584391 0.5622693 1.4103812 -1.2498877 1.9369375 -0.3827353 -0.10041349 -1.9761883 0.7043067 -0.04643312 -0.04855377 1.9731108 -1.5430677 1.4629098 -1.6082985 1.3463329 -1.1865301 0.81625354 -0.37113282 1.1622344 0.55460787 1.1830394 0.07258992 -0.59224015 0.22717494 -1.1014807 -0.26023343 -1.214163 -2.1662354 -1.4337866 -1.100754 -0.06639181 -0.28379154 -0.3102032 -0.0806699 -0.07585357 -0.68223774 0.08538532 -1.4694954 0.42202458 1.3020269 0.9784367 -0.88315916 0.35636285 0.029880695 -0.81999934 1.8410754 -0.6999111 -0.30037606 -0.9723604 0.2401428 -1.1783819 -1.3846954 -1.3317764 -1.2018644 0.91698533 2.638123 -0.044688247 0.70604974 -0.622856 -0.44363177 -0.9370495 0.91830367 1.295209 -1.1114802 1.0438213 -0.13615005 0.8033535 -0.4645009 -0.7099352 -2.7629905 2.4643018 -0.07026316 0.6319144 -0.2547936 0.82302094 0.02655571 0.06366806 0.6552106 1.4759825 1.4144605 -0.074955456 -0.1635946 -0.52655745 -0.28120807 -0.49502358 -0.03131108 0.12339455 0.9369502 1.2349484	Crotonic acid is a but-2-enoic acid with a trans- double bond at C-2. It has been isolated from Daucus carota. It has a role as a plant metabolite. It is a conjugate acid of a crotonate.
8146	0.92776394 2.0783608 1.0874598 -2.5489109 0.9611876 1.264214 -1.1991713 0.278365 -1.7596681 1.7188436 2.5262158 -2.179281 -0.942477 1.1194685 -0.61184007 -1.7892363 0.20582134 0.5777924 -3.4401715 1.1981974 -2.144106 -1.038481 -1.0890789 -3.7280474 -2.2032554 1.0086803 -0.2306509 4.3707795 -2.3575172 -1.6522357 0.15045735 -0.4426134 -1.090967 2.5679963 3.338457 0.95089364 -0.71163654 5.7506857 -1.6932188 -0.18118177 -1.8672651 -1.5960171 -0.38728195 -1.2981892 -2.711259 0.11117177 0.94818604 -0.24102998 0.43754926 3.2793338 1.8949361 -0.60163975 0.9932924 -0.09839377 0.34820676 -1.7268803 0.35210392 -1.0659492 -0.7580021 -1.8655365 -1.0743835 -2.3333964 1.21467 3.8781867 1.8341467 0.10521012 0.6232514 -2.7515697 1.1669012 0.77012277 0.03071852 0.36662272 -0.7495303 1.9239149 -1.2373736 1.1824377 -1.1278229 3.9491603 -0.026937693 -0.15253983 -2.1220615 -0.79671264 -0.2642362 -0.50459635 -0.1676768 -0.19940828 0.6536328 1.940164 7.1476355 -0.98691106 -0.9716436 0.99462706 1.0773925 -0.33856532 -0.5614637 -0.410475 0.88195556 -0.963312 2.5126214 2.281736 1.4634744 1.0882025 -1.3737651 -1.5545567 -2.4574614 1.2308229 2.0646777 -0.86372006 0.09847298 4.9755516 -3.7986896 0.4000611 -3.9206138 0.096547775 1.5974514 -0.3373857 -1.0447956 0.48882753 0.118943825 3.6709151 3.5371199 0.4798545 -3.484755 -0.31806663 1.1638547 -6.3307276 5.071516 2.559888 -0.049878865 3.0604432 4.5841417 -3.1568534 -2.400252 4.3829618 2.8291888 2.0423596 0.23060256 1.1567351 5.259316 1.8269889 -3.3208542 1.6298804 -0.45208594 0.69229543 3.9893894 -4.937299 -1.8860629 4.935671 -3.384494 2.0939102 1.7134209 1.5630565 -0.6680123 0.48946285 -2.0693083 2.4098272 2.7335317 4.3728957 5.3991942 -0.98076653 -4.120757 -0.9902121 -3.4867225 -1.7764591 3.3687477 -0.4539499 3.1622798 2.2459795 -3.0085921 3.2418945 3.7451887 3.1063967 0.5486017 -1.4511566 -1.0886873 -1.5532279 5.4728518 2.462344 -3.0728927 -4.0405183 -0.3733367 0.21749878 -2.114859 -0.2845488 1.2598054 1.354914 0.40781328 1.0663533 0.48898244 0.7051852 0.87349224 3.7589767 -0.7115003 1.0852609 0.117801696 0.05029407 -0.41656315 1.1547061 0.66085166 1.2751842 -3.1824522 -0.40649712 0.83935434 2.9356053 1.3675361 -0.90950596 -1.3812377 0.0636273 -1.4959207 1.9745116 -2.4488738 -1.8981457 0.17433375 -3.5680852 -0.4939676 0.92716223 -2.0718858 1.0860604 2.1266534 0.3087871 -0.038592152 1.8093303 -1.8473512 1.7841034 -5.601483 -0.37011862 -1.0864284 0.5586871 0.09308169 -0.3792365 0.7433348 0.7668192 -0.892314 -1.9488213 -0.19001585 1.029563 3.910785 0.5532566 -1.6027354 0.33334064 2.2152739 0.31321356 1.4435387 -1.343017 2.1050053 -0.089183964 2.0087311 -0.78009486 -1.0554233 1.818909 1.3180519 0.118584305 2.3887858 -1.1506194 0.3092131 -1.2180147 1.0156258 -3.746358 -0.89732444 -1.1963477 0.5640007 -1.2294734 -0.7884193 -1.974252 4.5640306 -0.41971308 0.6017799 -0.40380362 0.86971295 -1.2000064 -0.8405464 -0.8352804 2.3642972 -0.71204764 4.092447 3.9590862 -0.82953036 -3.6921723 1.7583054 0.12608059 -0.7274707 -1.6713921 -1.957332 -1.4552954 4.17878 -0.042045414 1.0712949 -1.6710703 2.1234035 1.7772048 0.057866856 1.5806179 3.222105 -0.580451 3.7878468 -3.2393234 -0.49959156 1.142069 0.37752354 2.5051503	Diethylene glycol monoethyl ether is a primary alcohol that is ethanol substituted by a 2-ethoxyethoxy group at position 2. It has a role as a protic solvent. It is a diether, a primary alcohol and a hydroxypolyether. It derives from a diethylene glycol.
46931152	13.83941 28.008171 10.058139 -25.446049 5.2800403 -23.418833 -13.06277 22.020336 -17.03504 17.262821 28.79017 -25.791704 9.861558 -8.320944 -3.5572817 -15.45695 3.95869 25.613707 -41.2234 2.1674435 -18.34261 -11.889177 -0.0646666 -45.42895 -16.463829 24.289677 1.5610868 38.76273 -24.358728 -24.11179 2.6943605 -17.955036 -8.354717 22.842861 35.657284 22.82185 -13.577055 50.86236 -7.2228236 21.38756 -7.7322984 -29.242012 -7.1790876 -16.67561 -40.67134 3.0427363 -5.510444 13.103385 -5.1618237 21.657902 32.879723 15.400179 24.854622 22.051844 20.974121 -29.62799 2.5932143 -4.0864697 -3.455638 -16.553623 -4.676293 -41.200882 5.5673437 51.794636 18.755156 3.592875 2.854213 -8.235855 23.401306 -9.191053 2.5368156 -1.6331432 -24.38523 22.965729 -8.71591 6.490694 -12.973199 28.357046 10.436925 10.058971 -24.36275 -4.6577134 2.737541 27.22208 5.7255974 -1.2710587 15.483251 14.903664 49.453285 -28.77249 8.615971 19.968433 27.59838 -6.402922 -3.204446 -3.526075 13.165662 -3.9138653 24.666752 24.093271 23.86055 17.932344 -22.026478 -5.0347347 -35.665417 16.43597 6.7567616 -0.21107134 14.940339 37.21628 -18.709597 13.74583 -37.215534 -7.0593023 5.147766 3.2197425 -15.788008 14.841743 25.9672 33.360653 48.193996 11.182936 -22.171541 -1.6803811 22.076609 -64.48364 35.22007 48.537212 0.5349814 34.178135 44.104485 -25.003265 -19.288506 19.889446 35.246685 -11.8953 16.800848 12.034627 53.586136 7.7662935 -23.581604 1.5004839 -0.5233338 18.58413 45.251266 -62.45938 -15.568374 46.43909 -37.656513 4.618178 12.002485 1.027376 -34.357838 9.847108 -17.826199 15.858482 23.314554 45.546783 62.228645 -9.0087595 -45.162518 10.9951315 -24.655437 -27.375147 31.368603 0.57396793 27.406218 36.57826 -24.17547 28.19511 20.05607 35.263645 -3.1422577 4.549448 -10.985842 -3.161699 57.080376 19.239714 -39.595776 -42.789875 3.3803227 6.492824 -19.070904 4.9803677 28.896753 18.166702 -6.075795 1.6701435 20.260265 30.01321 7.689713 53.78606 -5.1556287 -5.477002 0.81657004 8.006177 11.91714 23.625458 14.883673 7.5885024 -27.873926 -2.421643 16.322973 14.910869 11.291059 -23.143642 3.0353992 -1.8226815 4.3329606 6.587465 -17.016886 -1.6395566 19.012691 -35.1286 0.36330867 -4.164982 -19.72014 -7.9050913 42.264645 -13.132577 -15.981076 25.63827 -22.473362 21.381184 -71.11265 8.453382 -23.792154 2.9206119 -22.386677 24.884672 8.586623 12.695593 -18.87368 -22.084084 5.9450545 1.9167495 49.36336 -4.192879 -22.48725 -5.106665 -3.6008034 -7.4701896 13.10055 -13.319353 14.36334 12.555653 3.7789173 -8.59317 -12.66312 35.075848 25.583931 -2.9522018 -3.0420446 3.982643 8.791209 -11.052409 26.224752 -32.555332 -25.9499 -14.366094 10.064232 -22.635208 -3.3497338 -17.918446 25.400652 -1.37463 5.7143526 -21.148981 29.717916 -16.547636 -18.697424 -11.11668 7.101448 3.7779052 8.979333 52.26187 -15.320731 -22.026396 29.298264 -13.933072 -16.570305 -0.62711585 -16.646292 -6.9920683 34.717297 16.279324 8.0664835 -13.57779 26.128178 20.796255 31.226717 6.430181 25.8146 -5.7797527 18.479435 -23.407856 14.812909 1.846556 13.736757 20.67476	Tetraoleyl cardiolipin is a cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as oleoyl. It has a role as an antigen. It is a conjugate acid of a tetraoleoyl cardiolipin(2-).
170404	-0.19802257 4.176781 -1.5100229 -0.4772784 -0.4034018 -2.0770674 -4.1957383 1.3923448 -2.7693977 2.6165519 2.0271938 -2.2141995 1.2164438 3.8742998 1.7618902 -0.9321426 1.8239074 0.45899546 -3.4271202 1.8733368 -2.6280587 -0.15191424 -1.0018075 -2.209441 -0.76131 -0.5030299 -1.5048071 2.8721008 -0.23877427 -2.1276402 -1.0385015 -0.1265956 0.59665895 1.1621364 0.541142 0.997231 1.1621855 0.5563709 0.27181685 -0.66282976 -1.0924411 0.4169278 2.3147254 -1.7281098 -1.093959 -2.5441523 3.2880077 -2.404162 -0.72771 0.15991437 3.7895916 -0.70257235 1.6615692 1.613343 -1.3933489 0.49660078 -1.5457596 -2.210122 -2.3259833 0.44644707 -0.09067392 0.2378446 -0.9811326 1.8449805 -0.41592652 1.3953726 -0.7428458 0.5489731 -0.95795727 1.6212282 0.0012787879 1.5803105 -0.76604795 -0.6034013 -0.007925481 -0.7829491 -1.7755215 3.4197237 3.1170018 3.7133384 1.1262279 -1.1460718 1.6804205 1.4612112 -1.3665102 -0.6633561 1.4097811 -2.2052867 3.5504553 -1.270756 -0.765683 -2.9007668 -0.6210423 0.34407097 -0.09161317 0.6778791 -0.26267183 -0.8335433 -2.6745508 -0.15023173 -1.2647943 -2.2075515 -2.3102503 -0.6015234 2.0546763 0.5989045 0.3422706 -1.9079049 0.5734227 0.87683284 -0.64036024 -2.0328407 -1.771188 -1.3704343 2.1743357 -1.6042323 1.5011625 -0.8319297 1.4096525 2.1251116 -0.15254231 -0.56706244 -2.7754142 -0.73507357 3.705636 -2.0811658 1.5558115 1.2230595 0.8845861 0.25698176 2.203552 -0.63438725 -3.8489008 -0.15133062 3.3085866 1.2718978 -0.79152495 -2.1943023 0.19183713 2.1450257 -0.9478108 -0.084338665 0.20490292 2.3401575 4.150001 -2.0820184 -1.1981565 0.73422813 -3.4168024 0.8035681 4.053082 -2.8908517 -6.144198 1.6087623 -0.082531154 -0.95325154 1.0867409 0.83379406 -0.44998053 -4.1439533 1.0366145 0.17854965 -2.1992834 -0.7760707 1.260373 -1.0710061 4.562591 1.3158557 -0.4875661 -1.5058202 -1.4109194 -2.0500412 2.5187392 -0.70504355 2.6126566 -2.3165479 1.550634 -0.9520742 -1.3419933 1.627007 3.6944857 0.27448687 -1.5593293 -1.6457995 2.643166 -0.53144526 -5.186164 1.7863293 -0.31338513 -0.23720893 4.5553646 -0.46807826 -0.66306657 -1.7161063 -2.9544067 -1.3789 2.4703798 -0.6718639 0.32482272 0.17997865 1.5694826 -5.282503 1.4005183 1.597415 0.05169998 0.40215495 0.75574464 -2.5539854 3.6281457 1.392824 0.045287848 5.272668 1.7374165 0.9636312 3.1382546 0.65341616 -0.93888044 1.152655 0.18304387 -1.0629036 1.8834021 -5.240122 -1.8734292 -1.334443 -4.533751 0.085326105 3.0211117 -2.1875389 0.8225663 -1.4356465 0.91222906 4.1954017 2.766304 -1.6652052 -0.15167567 0.42750397 -0.9673706 0.16816401 1.5091468 -1.4383819 -0.13851193 -3.600302 -2.4838943 0.18932614 -1.4101886 -2.2743518 2.1744103 -0.33798137 -2.3651845 0.2603952 1.235947 3.2823763 2.0403554 -0.66987216 -0.3601275 0.5125301 2.2590518 -2.2343972 -0.08912709 -3.3777614 -1.0466701 -0.5040671 -3.804781 1.0164106 -4.1738753 -1.103208 -0.882921 -0.076746 0.13927862 2.440545 -0.5269479 0.13695613 0.19925684 3.8674526 3.6957662 -3.408436 2.318544 3.484491 0.1535779 -1.9059213 -3.9543068 -4.232466 -2.3901541 3.4452205 0.8473201 -1.8658646 0.5676774 -0.4844451 1.6566293 -0.39534155 0.18084751 0.84778917 3.189528 -0.5011438 1.0792866 -1.6106651 1.582133 0.031950355 -0.3921771 2.3419316	3-methyleneindolenine is an indole that consists of 3H-indole bearing a methylene substituent at position 3. It has a role as a metabolite.
91754	-0.33999592 1.0185456 -2.489857 -2.3401377 -2.610205 -0.62423885 -4.821751 3.501868 -2.3503792 3.094255 7.0123377 -4.3788977 2.8471012 10.048525 3.1939125 -2.476502 9.248946 1.7728949 -10.718242 2.618236 -6.439561 -1.8709804 0.4404443 -8.80472 -3.7146056 -2.9940624 1.0338049 11.449952 -4.3689666 -3.8599038 -0.6352789 0.2507137 6.156223 9.449418 1.9736015 6.567615 6.0839343 -0.4540424 0.12803333 0.80317116 -1.2840236 0.64430606 2.7674572 -5.18106 -3.6302094 -1.1690392 11.664778 -5.9277196 -0.6837114 2.9114447 6.6409054 0.35377488 6.1163197 3.0573459 0.5620452 4.7880692 -1.5195512 -6.108691 -3.4455416 -2.3076231 1.5510756 -3.3785288 1.7129436 7.200874 -2.2891493 -0.42240423 1.4453688 2.3996296 -1.6725955 3.7349222 -1.673941 4.0770826 -4.0250297 2.5146208 -0.3231966 1.220043 -5.031641 2.974988 8.122681 5.0141516 0.4904521 0.7016912 3.5966823 3.7679458 -1.0979966 -2.2919884 2.7537882 -0.15129909 8.839555 -4.3054423 -3.0789776 -5.2790127 2.4106948 3.249012 0.4035581 4.3275933 2.6000257 4.144176 -2.5509133 2.6610532 -0.68942136 -0.53630084 -0.2440338 0.17840429 1.554668 -0.08402918 -2.0016012 1.194082 1.7670372 7.896651 -5.552956 -6.229888 -7.6228595 -6.735058 -0.7924998 -1.7083292 2.9510891 1.3918366 2.4945548 5.923012 -0.27902448 -2.8749144 -3.0736475 -2.4025497 2.6760554 -6.3507843 7.7865324 5.4475446 1.3907593 6.2184286 5.7287307 -2.2185092 -8.408119 2.734574 4.857208 2.3344426 -1.6004946 0.72674745 4.7370806 5.9270887 -5.014271 -2.0130837 2.1165369 4.46555 11.071686 -10.956522 -5.1857758 5.975958 -8.009408 1.3082815 6.0516915 -5.890867 -11.850225 4.1205325 -2.9259048 -1.0515565 -0.51264584 1.8756198 1.6415185 -6.425946 0.6587348 1.4730052 -7.862026 -3.7352996 0.5403909 -3.6677554 11.8104105 7.6371775 -3.8785815 -3.323108 1.5987535 1.3812534 5.7935247 -1.2886027 4.590387 -5.52531 6.538326 1.5218378 -4.9564404 2.6470952 9.206517 -3.256314 -2.1265798 -1.3506242 4.059034 -1.0909965 -6.917253 4.131325 -1.7315971 -0.13509241 8.330344 -0.26174423 0.15386833 -4.4991074 1.151097 0.8899529 -2.8403275 -6.2575283 1.5591261 -0.08553103 2.3048382 -8.5145855 1.5490702 0.508538 -4.244477 4.193325 -1.476089 -4.3334675 7.25469 0.88820696 1.3249671 8.205312 2.7658598 5.9703293 4.690936 4.5465317 -3.3158875 5.802792 0.00014982373 1.7303863 4.9613676 -9.940066 -5.53887 -2.464427 -8.804375 -1.2180156 5.2468867 -5.5654526 2.8541932 -3.9124246 3.4707232 9.976672 1.7043362 -1.8650725 -0.7288667 1.5433096 -0.45244783 1.5821505 3.2984319 -0.25063255 1.5218874 -4.3707266 -0.030591562 -1.1612165 -0.6869198 0.95902354 6.8637247 0.47827953 -6.447322 0.9900401 2.2243998 9.127274 8.086046 -0.9123802 -7.0348053 -1.0419434 2.8740532 -4.814024 1.5581405 -3.986693 -0.68963784 1.7015975 -7.770493 0.0773112 -5.5097103 -1.6812651 1.466977 1.1353992 4.209958 3.9641242 3.852816 -3.7150936 2.4697797 9.246297 10.294839 -8.258611 0.27493507 6.8019133 -1.3808339 -1.8800417 -9.451375 -5.8040547 -9.100226 6.022482 4.5523915 -0.86519885 0.007874079 -1.8985703 4.9364047 2.0039666 6.256977 3.4573746 9.153312 -5.699448 2.0761719 -6.3310556 1.7291898 7.9384966 -0.21034445 -0.14189593	Pyridaben is a pyridazinone, an organochlorine insecticide and an organochlorine acaricide. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor.
135398747	-0.21199651 2.4882715 -2.04916 -0.6469708 1.3865379 -1.4023062 -3.7926347 0.5345733 -4.69558 3.254919 3.106832 -2.6270359 1.2632107 4.1334524 2.7254303 -2.2601233 1.2514055 -0.20205863 -4.0958223 2.1416488 -0.60485137 0.659006 -0.6913475 -1.9005628 -0.5754717 0.043034673 -1.2771866 1.9513823 -1.2531211 -3.7494476 -1.9312845 0.24629317 1.2417713 0.5443521 0.9437821 1.5736356 0.53208673 0.905526 0.9653135 -0.25922382 -1.1395644 0.9592415 -0.2567969 1.181104 -1.6377505 -0.004687622 3.4613297 -3.278851 -1.2534444 -1.7324011 2.8857682 -0.67144424 1.7406113 0.97526073 -0.23826866 -0.21875615 -3.6996658 -1.450589 -2.3369832 -0.04921221 1.9321164 -0.95691675 -0.32419598 0.7941123 -0.96436834 2.3559372 -2.0153024 -0.86119324 -2.6519945 0.3435409 1.1737431 1.2948657 -2.3097572 -0.43988508 -1.0325847 -0.6755822 -3.742437 1.4030681 1.9463176 2.873152 1.6950516 -1.9123328 -0.12063609 1.9089539 -2.3563266 -0.19471863 0.23064792 -1.910453 3.0741668 -0.49480528 -1.2584393 -2.6973512 0.79947364 0.24085051 0.42658412 0.25929004 -0.6535019 -0.95532715 -2.3870015 0.48021388 -0.37810546 -1.4529473 -1.8171835 -0.71208936 1.2609622 1.2753308 1.2048635 -1.3272738 1.3999845 1.5812873 -1.4192995 0.21590744 -4.015289 -3.0506659 2.13132 -1.014165 1.2553447 0.60650235 0.06711078 3.3797696 2.116207 -2.5219712 -0.18439361 0.17390946 3.9623196 -4.5993667 3.0186687 2.4863174 0.69469523 1.5473928 1.6733699 -1.1564416 -2.3890972 0.7388193 2.1986437 0.57419455 -0.91258526 -4.3124657 0.38481778 2.020656 -1.3562505 1.6083617 2.95369 1.4353478 5.8854594 -2.0436022 -1.4137665 1.3024077 -3.1228015 0.233177 4.0457773 -3.3467584 -4.846828 0.51877797 -0.5753053 -0.94831145 -0.73015696 -0.14998902 2.4995372 -3.6347797 -0.2762792 1.062593 -1.4093686 0.12601498 3.909982 -0.101986796 4.9980264 1.6696585 0.24276929 -1.218539 0.35653126 0.21431121 2.6201575 0.21524757 1.9958899 -0.26577035 2.9168515 -0.52124214 -2.9125044 -0.8076118 2.9920976 -0.023367986 -2.7349732 -3.3750803 1.9931387 -0.2676619 -5.1246214 -0.10618672 -1.2707639 -0.84137934 6.0646324 -0.10836701 0.06676695 -0.5298418 -2.5523376 -0.11242919 1.689167 -0.72613525 0.93550336 -0.5032325 1.7297835 -5.238432 0.91637844 0.8962903 1.1692804 0.55043036 0.20494747 -2.5861223 3.884683 -0.18324181 -1.4487809 4.7236643 2.3496468 0.9267112 2.737853 1.182235 -0.13802144 1.5613312 -0.25280792 -2.2760441 1.4030674 -3.2297187 -1.5150572 -2.3310068 -2.8091657 1.1611397 2.0861084 -2.8263252 1.5094434 -1.1137587 0.9212041 2.3074472 2.093491 -0.5314845 -1.115255 -1.3528104 -3.0566227 -0.9120887 -1.0324479 -1.4751279 0.4940749 -5.249729 -2.0780177 -0.32278663 -0.72827804 0.062008478 3.002055 -0.77897894 -1.6039298 2.7717035 -0.037212815 4.4465647 3.157957 0.21521088 -0.16136657 0.51592094 2.4275572 -2.2455502 -1.4395757 -3.9937072 -0.3836109 -2.0212712 -4.6740236 -0.42266703 -2.887042 -0.1934473 -0.7407969 3.0808377 0.7590093 2.0110283 -0.2634589 -1.1417205 2.5487413 5.471924 1.7876974 -1.3045832 2.008677 4.3900213 0.45125997 -0.6128907 -3.19963 -2.4124143 -2.819849 2.2979813 2.0388608 -0.5649868 2.8013964 -0.47240198 1.1163083 1.5331817 1.1050448 1.0385991 2.1046216 -0.5208282 3.0821292 -1.1314472 -0.110474445 2.6357358 2.3218632 0.64170086	Pralidoxime is a pyridinium ion that is 1-methylpyridinium substituted by a (hydroxyimino)methyl group at position 2. It has a role as a cholinergic drug, a cholinesterase reactivator, an antidote to organophosphate poisoning and an antidote to sarin poisoning.
6422	-1.0592664 1.0148462 -1.3684013 1.0512121 -0.34838068 -1.3364347 -2.5134807 -1.2238164 -1.1594435 2.3840728 1.5975739 -0.24910593 -1.4250158 1.7433538 -2.4625642 1.1006094 4.1536703 -2.079907 -3.61615 2.484293 -4.764263 -0.5452876 2.0732374 -2.2400665 -2.6151555 -0.32010832 1.3077466 1.1501348 1.84892 -0.20073771 -2.676842 2.1508293 1.9990749 3.8157473 -0.8977836 1.24222 4.613795 0.459392 -0.7632598 0.8931311 -2.123944 -0.3390814 -0.27348128 -0.7949288 -3.3394854 -0.6732384 1.5334138 -1.5922639 -0.12649652 -0.6505996 1.636122 3.3811126 1.8144389 -0.4554882 0.2774322 3.5316098 1.2066717 -2.0744586 -0.85245115 -1.732664 3.1018808 -0.5493912 1.2528077 0.3756448 -0.56053543 0.7775761 2.4247336 0.7265921 2.404026 1.0876527 -0.85406005 2.8387518 -0.69652015 0.23868436 -1.5921011 -2.3693388 0.7733382 -0.098752946 3.4466326 -1.4804422 2.8887558 -1.2447994 -1.0369732 -0.2034608 2.6395295 -2.563552 0.12598036 1.9604995 2.9468966 1.065884 -3.4969757 -4.168709 1.4994652 1.0073292 -0.8200173 0.925457 2.5413187 -1.2167054 -1.3694528 1.6693058 2.566703 -0.41344368 1.3312312 -1.059547 -2.2787123 2.110412 -1.2070609 3.3983822 0.37772524 2.3461542 -1.8364023 -0.09649601 0.09972508 -1.4166783 -2.7461162 -1.8153001 -3.3463042 1.158615 -0.07387936 -0.00049184915 2.1425989 -2.5546355 -1.9868164 -1.9146755 -1.6024845 -1.1303973 3.7023153 3.3059762 -0.3733446 2.692853 1.5983659 -1.7661877 -4.8090696 2.8238015 2.9955447 2.4584084 0.25434208 -1.155096 1.8564093 -0.16085172 -0.50219333 1.6983904 1.9282947 4.082845 3.451754 -6.1197705 -2.6663752 2.6671042 -1.5534353 1.6525923 -1.0287354 -3.6619906 -0.14209789 3.078772 -0.54269207 -0.9452717 3.0555563 2.8961883 0.7376062 -0.24596867 -0.4864733 -0.21385494 -0.5009496 0.14093435 -3.3841555 -1.6557782 5.110095 -0.4013047 -1.6474314 -1.0868045 -1.0221536 0.24985358 4.2661443 0.624148 3.7052932 -3.44707 5.065102 1.4852875 -1.0830213 1.3944851 4.280992 0.426727 -1.4247288 -0.84188354 3.5771418 0.91946584 -3.646708 0.6136543 2.7009382 1.6344243 5.489474 2.2869937 1.2824427 -4.250553 0.30678883 -0.017452091 2.3238244 -0.5048363 -1.453666 2.4834504 -0.2667397 1.6174359 0.48764813 1.3476865 -1.3669658 0.50180084 -1.2844262 -1.3379425 1.9561459 1.3245212 -0.8217038 1.5149815 0.516744 1.7789172 4.3766084 1.6708095 -2.7322419 0.82160866 -2.3261442 -0.1742746 1.8825438 -0.7671902 -2.3692913 -1.7222133 -2.595235 -1.5332633 -0.73299277 1.8950661 0.90966326 0.051482566 3.03434 5.4598994 0.07421292 -0.87090975 0.17801216 2.465901 -1.2202069 1.8896747 -0.15774965 -1.417399 0.5203154 1.2342693 -0.98356766 4.313984 -0.01041805 -1.0138683 2.054808 1.8700913 -3.6043892 -0.73793304 1.8935763 3.5182607 2.8881826 0.3122364 -3.7102826 0.6582652 1.3068672 -2.613903 1.0764701 -0.6839153 -1.1859057 0.45552593 -0.75803745 -0.29058707 -1.6673884 -1.9764334 1.9491218 -0.7072994 0.8947429 -0.7106999 0.9662996 0.7161286 3.2231982 1.2615255 5.5381436 -1.2873738 -0.8400305 -0.38961205 -1.6936984 -1.3305737 -4.061264 1.4373846 -3.1683617 0.79090947 1.1220353 -0.5650599 -1.5237027 -3.5048275 -0.7371786 2.1293876 3.7619774 0.51347077 2.716297 -1.2970028 0.76954025 -4.3072844 0.0573326 4.561205 2.8695877 1.7744373	Trifluoroacetic acid is a monocarboxylic acid that is the trifluoro derivative of acetic acid. It has a role as a reagent and a human xenobiotic metabolite. It derives from an acetic acid. It is a conjugate acid of a trifluoroacetate.
90659882	5.9767375 21.628859 4.173544 -5.7471857 6.046494 -24.375069 -3.4754543 13.591045 3.8832517 14.18255 16.768074 -13.698724 -0.014746815 10.12864 6.8148546 -8.013633 8.950583 -0.4151363 -33.966145 15.426253 -18.617636 -17.249186 -18.505238 -15.315354 -17.160923 6.796585 4.2977595 18.494669 -6.855364 -14.386073 -0.115190305 -0.5728413 2.792514 15.858105 21.001143 8.241581 4.293856 18.355606 0.94940233 3.2201762 -12.039892 0.9427078 -5.2994866 -7.7906218 -19.08378 0.454432 7.919029 0.004079595 -2.6425657 10.0409 20.86309 0.069983006 12.414378 11.533956 18.064629 -4.8298435 1.8204759 -0.259888 -8.566483 -13.714845 4.7121778 -12.418459 10.911573 17.349846 -5.3318524 -0.8651763 6.3652387 2.1782627 5.620841 2.2805526 1.4370602 7.603651 -20.743435 8.244162 -0.05016082 3.2841916 -18.308336 10.273137 5.890176 6.1727295 -7.5482917 -8.562587 -0.42086536 10.30199 2.3537123 -2.5159128 11.260442 5.337614 16.663383 -11.530194 -4.147994 -2.0119212 8.487229 3.5726404 -6.844989 -0.24428079 13.966729 -2.1082356 5.51666 2.7200687 10.503556 8.019605 -12.174014 -1.5207849 -1.328755 -2.215755 1.2107835 -0.034043938 7.354592 22.182325 -17.79337 -4.951771 -13.235398 -3.9008307 13.074815 -2.0723906 -4.35574 3.2329273 13.357804 13.442915 17.724789 -1.845511 -23.482578 -0.12563507 13.057266 -23.123358 29.571608 16.126505 -5.070739 21.92243 13.392797 0.38817412 -18.455347 19.46997 27.37738 0.19900249 8.328468 0.1327824 27.448256 17.511324 -0.9104778 -5.5477734 5.008167 16.793127 27.497198 -23.341352 -7.086159 26.423615 -24.13522 3.5132375 15.398794 -0.318578 -24.99091 4.3592544 -7.526743 5.5203624 18.928728 21.080015 24.733875 -12.94574 -14.899553 2.0394053 -22.116804 -9.476868 9.327109 -10.76821 29.92212 12.666208 -15.766119 -2.3695095 6.1382155 12.377695 12.797987 -5.5469027 1.7512352 -5.7672076 25.070024 9.452859 -1.542339 -2.7882755 1.4232838 -2.0585394 -6.9987683 -1.9886682 15.964066 1.2862606 -2.7186577 -4.8865604 2.7125802 -1.6294912 15.515719 11.747231 4.4331017 -5.2460637 -3.8211706 8.917125 4.2361593 -3.6655748 -2.1575434 -1.5637977 -6.722817 -10.025167 12.297197 15.35822 3.2073977 3.1927173 2.6155698 -5.1575866 12.330653 12.316132 4.5709677 5.3779235 1.8804892 2.8398705 2.3628383 12.211699 -4.901697 7.017066 12.505382 -1.6384778 -3.9260979 -7.4993114 -8.631354 8.555866 -17.277517 -9.345292 -7.0770097 1.4160897 1.0001727 -2.1025372 1.0440516 12.264556 -6.3300924 -6.080454 -0.2330513 2.1125612 18.04605 -4.6602416 -4.891011 -6.7376037 5.331794 0.2616124 -1.2943716 -5.3109074 11.20343 -1.8661574 0.59260595 -8.679454 -4.3644753 0.06033393 15.389654 8.733139 4.7973204 0.8402097 -1.4423163 7.265768 5.7326255 -19.428698 -6.7698884 -3.8546877 -2.540644 -9.644077 -6.25339 -3.2416768 5.867954 -3.7373266 10.307578 2.8416848 9.885058 -6.6300154 -0.6526027 5.7404547 12.595378 -2.2612343 21.085299 6.9617834 -3.2363462 -11.939016 1.056977 1.5053475 0.7867029 -4.4288363 -7.8257713 2.1276693 12.628143 -8.6813545 0.010515615 -7.1540565 9.732951 -4.364892 14.057781 -4.56302 15.110371 -6.2448096 3.0533187 -16.570208 -2.697475 8.783124 6.3220553 7.048095	Trans-3-hexenoyl-CoA is a trans-3-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-hexenoic acid. It is a trans-3-enoyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-hex-3-enoic acid. It is a conjugate acid of a trans-3-hexenoyl-CoA(4-).
91825749	5.615941 6.5435114 -1.309015 -5.0745974 -5.475373 -9.608181 -7.2020936 -0.7862823 0.6670335 9.959699 7.1497245 -9.984187 -2.337526 11.793099 2.2988963 1.4951894 7.808528 -4.405167 -10.790766 7.8171277 -11.0176115 -9.882038 -10.7574 -3.8871162 -10.683822 4.5957446 1.9947174 17.322428 -1.6890419 -7.7889233 2.1121743 0.99407214 -3.6510363 7.373638 13.510564 1.1473837 -3.6646588 5.535118 -8.220442 1.731214 -5.8318357 0.13740104 10.654238 -0.84545755 -2.7185936 -4.324876 3.635561 -0.40646267 -2.7448854 9.395274 6.906119 -3.6532311 6.721389 -1.3794127 4.1777506 5.808984 3.4908726 7.9901896 -1.6140138 -1.514457 5.8863153 -10.92297 -1.219374 12.989553 -3.9776309 -2.6643074 4.1268425 4.8457413 1.3103266 -3.8965704 -5.049111 4.823479 -6.704208 -1.0868852 3.5108972 -6.016466 -3.3984118 10.499478 3.9922814 4.7882695 -4.834915 -1.5373462 -0.78067297 9.244514 4.7472687 -9.038721 7.3143826 -3.3216972 16.764965 -5.6935883 3.9768229 -3.38668 -3.2174501 1.9699314 -1.5321977 7.884784 -2.8918989 2.6940436 -5.4205265 -0.38090765 1.8556274 -8.385135 -10.060048 -0.6232209 5.6067743 3.3117628 -9.84093 -4.6531515 -6.0776725 8.584803 -10.103114 0.5675531 2.4609227 -0.37167215 7.4004974 -7.112336 -1.9449682 1.0893533 7.061514 9.806613 5.421857 5.196624 -5.469607 -1.3485022 7.4316645 -11.934217 11.492885 7.8945518 -7.1057534 8.435151 7.0764537 2.1416097 -10.559211 2.435393 9.679849 1.2792972 4.7011414 4.7205925 12.386472 5.9663005 -8.921334 1.0153381 1.7845055 6.7309318 2.814517 -8.697548 -5.934161 6.1072364 -6.1423554 1.7699299 -3.9494786 -3.5970995 -8.937277 4.071105 5.3238916 -2.9885786 7.029153 6.716439 8.772304 -3.5522695 -8.190368 2.071812 -7.1289186 -6.7655573 -10.738385 -1.9842116 9.808827 1.1245902 -4.630869 -0.8676023 -1.5002218 6.8366 0.94337 1.7397928 -4.1353407 -3.4837477 2.802044 12.838234 -5.5812054 -2.013591 -2.8705292 6.7943397 -8.309356 0.61243904 7.8011713 0.6461116 -0.35370752 0.26056755 5.0068913 6.386798 8.207541 9.321704 4.7564936 -7.5330696 2.7664506 3.0088341 7.4529243 1.7879922 2.9284904 3.2501392 4.945585 0.51122713 8.925727 8.686777 6.27923 4.81322 2.0773046 -0.9684742 2.2229617 5.909811 1.5728967 -2.9887366 -6.235964 -5.800851 0.25655678 4.930227 0.28113675 -3.2764862 0.3787161 -1.4550276 4.9196005 -6.505922 -3.5850363 2.0398695 -2.142673 -7.849589 -5.470878 2.3948298 -2.1477964 8.563505 0.17929262 -0.9059496 4.2541094 -2.2022624 5.0373473 1.887241 5.682566 1.2603106 -1.5668555 -9.142991 -6.84767 -1.7313275 -2.2365038 0.9870059 -2.4635346 1.1093487 -2.6386523 3.6368842 -2.908834 -4.999347 4.7853484 2.4975576 -1.9550767 5.1631374 0.32172513 6.491926 6.672388 -4.756522 -0.07436444 4.399391 -6.135666 1.5156618 -4.9827595 0.42141896 -4.614048 -2.480938 3.4886594 -2.5973818 6.964469 -2.7561378 -1.5667241 -2.7575204 -6.7672496 5.8090315 10.770366 -0.09824572 -1.3578448 -3.2052355 -0.64158964 -7.339486 -10.136154 -1.9926779 0.83382815 1.8259954 4.767239 -8.237204 -12.987146 -1.1141443 11.869678 4.8064537 3.642451 -0.8930696 14.611089 -3.5143147 -5.1282163 -14.452534 -0.17746523 -3.2225292 2.3915145 5.7440796	(24S,25S)-cholest-5-en-3beta,24,26-triol is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 27 and has S-configuration at position 25. It has a role as a human xenobiotic metabolite. It is an oxysterol, a cholestanoid, a 3beta-sterol, a 24-hydroxy steroid, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
86290020	4.7159333 14.6201105 6.553238 -11.594551 0.16808555 -16.875542 -8.296685 5.5724545 -6.548127 10.6402445 15.083727 -12.570367 2.2315142 0.7404055 1.6358687 -7.40714 6.706239 8.364723 -27.68159 5.039451 -6.5408697 -8.80946 -2.0257282 -20.595438 -10.751671 10.716394 2.2873592 20.016426 -9.141641 -12.859823 1.8777473 -9.788343 -3.8734572 12.090147 25.068705 11.003545 -6.4695387 23.753822 -0.5331551 10.467318 -5.2843003 -14.1075945 -3.547856 -5.0566077 -17.324102 2.784608 -2.6722279 8.395014 -3.8359978 18.229101 16.518476 7.416015 15.441133 9.158325 12.661192 -11.272747 -1.4247441 2.8673925 -1.0403333 -7.18691 -0.42639482 -20.615221 -0.058381848 23.826036 5.443729 1.9174063 3.2485092 -0.9935793 9.128749 -12.3983 3.5277853 0.061880648 -12.207599 9.198325 -3.3800054 1.0911186 -11.396977 18.42611 4.8283997 5.21996 -12.763062 -3.2732832 0.50709814 16.082638 5.7151704 -0.97564584 6.6195145 5.201563 23.688234 -15.884401 4.4648557 7.2201996 12.733065 -2.634292 -1.8964835 -4.4210134 6.1463537 1.6889533 8.110985 7.8690724 12.08848 4.930638 -14.424297 -2.1174707 -11.683906 10.906636 1.5541606 1.1009737 7.420871 16.046589 -10.240741 7.4532824 -15.348683 -6.716502 5.5205126 -1.0003667 -11.422426 11.546863 15.686478 18.081198 26.35985 4.2498846 -6.452902 -1.9828101 13.822731 -38.579803 20.794395 25.328545 -7.744614 19.562992 18.528183 -10.973579 -11.728042 12.757258 23.271729 -3.5472577 8.173107 2.4646144 27.606417 10.474166 -12.914343 1.232097 3.6226065 8.6268835 26.476286 -30.199503 -10.629571 24.300978 -20.476912 1.5103043 5.967961 0.6259984 -18.659138 5.918741 -6.7225537 7.9763503 13.230608 21.172617 34.755436 -6.626774 -27.419758 7.537892 -9.29045 -12.194572 17.155361 0.5434364 19.847023 20.05555 -12.442567 12.727819 9.459423 18.486729 0.63356555 3.0395682 -4.15736 1.7866623 27.702803 11.74626 -18.595673 -16.5552 -2.7731025 4.47051 -12.296347 1.939624 13.06012 5.017519 -3.1205752 -3.4192476 9.367806 12.639051 5.532244 24.625317 -0.13013092 0.37658715 2.624716 7.952678 8.118923 11.082218 10.086548 5.2116976 -7.037548 0.7476314 7.705704 8.8728895 6.869782 -10.986617 0.022166654 -2.890037 2.1132116 3.2886288 -7.762475 0.38145024 7.199543 -18.76806 0.6576183 -0.45009083 -5.6122236 -7.58694 17.663488 -9.366831 -7.4665265 14.1651745 -10.931889 12.516869 -32.352722 3.0791006 -15.569017 0.53282785 -7.7227135 11.650975 6.888507 4.894423 -4.417273 -9.880123 2.883545 1.8573997 25.774641 -2.8914294 -17.18863 -7.6143036 -4.8398604 -4.1604476 4.444475 -5.306851 6.5094533 8.001561 0.71327984 -4.4909205 -7.494137 17.865505 14.059523 1.0006675 -4.974354 4.09055 9.402674 -3.669338 14.561879 -16.4223 -15.6783695 -6.446651 3.051741 -12.080135 -2.0788138 -7.755325 9.579013 -0.7089721 8.2053385 -6.689007 17.47063 -6.686427 -8.945889 -4.8233333 1.7062504 4.979536 6.7001176 29.554976 -5.0949893 -6.5612593 16.854605 -4.8543725 -9.672876 3.2774801 -5.8779907 -1.0776012 18.825548 8.324335 0.6965801 -10.144081 16.682669 13.433506 13.59491 2.1969612 18.484846 -2.2839203 10.669785 -13.159893 6.813241 -1.0613285 7.059861 8.284328	(2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-linoleoyl-3-O-beta-D-galactopyranosyl-sn-glycerol is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z)-hexadecadienoyl and linoleoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Daphnia pulex metabolite. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.
49852310	1.8884244 3.04187 3.1147277 -6.856646 1.245897 -5.171268 -2.243886 4.782422 -5.123549 3.3157582 6.26744 -8.434095 0.29098463 -4.0256405 -2.7697923 -3.4815235 -2.8627183 4.131264 -7.6183605 -0.6773251 -6.200694 -4.136562 -1.4538372 -11.223102 -1.1596072 6.9474545 1.011128 5.874906 -4.3093276 -4.7367887 1.1748967 -5.8398995 -1.0108457 4.9122815 5.507408 5.0732164 -4.8124 11.423642 -1.1418554 6.934876 -2.6579716 -9.272627 -0.58465123 -1.7269801 -7.91111 0.64914834 -1.9615344 3.446657 -1.4908013 6.604982 6.6708426 2.5964246 4.952151 4.464037 3.6092172 -5.789011 2.411435 -1.452895 0.08121908 -2.0907693 -1.8065028 -8.823462 1.8250053 10.416135 3.770328 0.8619083 -0.15937519 -1.0046356 2.4420078 -0.87999636 -1.0409033 -0.78277355 -3.2029724 4.045988 -2.3020062 -0.1552652 -0.99918455 4.2144256 0.50914454 2.3266048 -6.109912 -2.3012078 0.3747214 6.25229 2.5798619 -1.2554764 4.4655676 3.566839 9.291262 -2.9073148 2.4237638 5.726304 3.6085935 -0.71420425 -0.12695892 0.24937692 1.0960765 0.39907825 3.1763265 5.5595326 4.4165287 4.331246 -4.5888615 -1.216173 -6.670823 3.3825958 1.2554717 1.9835656 2.559482 6.9899745 -3.664876 3.4007304 -6.265174 -0.972912 2.4689217 -1.349505 -0.90456825 3.3301806 5.6270866 7.5411777 9.348045 3.54121 -7.5492 -1.0245168 2.2394664 -11.168712 6.258886 9.269009 1.7251285 3.854446 9.876049 -4.8466024 -4.0318117 3.9811144 5.5046086 -1.6215355 4.100772 2.234518 12.402172 -1.1388898 -6.2255564 1.1093667 1.6468953 5.629049 9.988907 -12.401093 -3.7696285 9.453074 -6.2830734 2.159313 2.6137407 1.1966958 -6.559066 1.7769483 -3.4267492 2.9555607 6.068776 8.664032 11.673894 -0.1556411 -8.368163 1.9776132 -4.6598 -6.8430586 5.9958916 -0.22047059 5.8289843 6.8972607 -4.8082294 7.1442947 3.1103437 7.548765 -0.86694914 -0.48528892 -2.2104938 -0.87830627 12.388691 5.07048 -10.532519 -12.449393 1.8078748 1.4893471 -4.420154 1.4826369 6.280363 3.063039 -1.7773407 0.79837334 4.8505363 7.898741 2.7828698 11.792477 -2.9797933 -1.0250026 -2.1671157 1.7357913 0.28582457 6.013038 4.74632 1.727798 -6.0702653 -0.67720085 3.1382735 3.500618 1.6498225 -6.2925 0.7846147 0.67335266 0.08133127 1.7628796 -3.2625268 -0.8895241 3.8366444 -7.101231 0.15673421 -0.49485922 -6.80655 -1.2709444 7.552737 -3.27207 -2.4327104 5.790907 -3.8636365 4.4187865 -15.361392 1.5155119 -4.4235783 0.21466076 -6.4701843 7.285101 -0.4837826 2.445421 -5.546753 -3.6664257 1.8879063 0.10662154 8.933937 0.62865126 -3.173683 1.6997831 -0.19322363 -2.4656022 2.6639647 -2.0989385 3.106507 1.721907 0.88555866 -1.3121946 -4.5946217 6.7100887 5.520719 -0.47463346 -1.0543128 2.2088602 1.4456029 -2.8553512 4.7467103 -7.9747553 -4.202067 -2.965112 1.0672824 -5.449747 0.46733412 -3.579361 5.297793 0.28119826 1.7975417 -5.3552885 8.031047 -2.870069 -4.70676 -2.800514 0.908924 1.9513371 2.481469 8.479528 -3.181851 -3.5756912 4.580814 -3.9861004 -4.4011903 -0.9372664 -3.3317742 -2.4746766 8.199568 2.5070584 0.4650051 0.47201723 6.2547007 4.515592 8.394174 2.4618268 5.357199 -1.2110182 2.6891565 -7.5345674 4.1862984 -0.5039572 4.7078743 4.9555283	3-dehydrosphinganinium(1+) is a cationic sphingoid that is the conjugate acid of 3-dehydrosphinganine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 3-dehydrosphinganine.
460602	4.7218323 7.6077657 2.5785856 -6.560033 5.9447117 -7.3561683 -2.479366 7.0859923 -4.1883426 4.4261837 9.284406 -9.136381 1.2183667 0.9799963 -0.86101305 -5.9497786 -2.703163 5.155272 -15.114978 1.2779868 -7.0665817 -7.7214437 -1.7910275 -11.894249 -7.0356307 8.393373 -0.69749016 11.212629 -7.1622467 -9.117618 0.075033054 -6.4829116 -2.8453243 6.511393 9.3098955 7.8727055 -4.4203367 18.603577 -2.3646657 6.768171 -4.899754 -7.193277 -3.3085322 -4.7296176 -12.979914 1.5428088 1.1299478 1.7702497 -0.12021771 4.412044 10.949575 1.6916739 8.487762 3.7225266 8.836123 -8.992721 2.1760087 -1.5607506 -2.555377 -5.9867167 -0.46267104 -13.025812 4.443511 13.790917 5.414315 1.8543605 1.3419673 -3.6167214 5.9365344 -2.8244524 -0.6829415 0.5896909 -7.35387 7.704032 -1.3242813 2.6415339 -6.6641126 6.7572813 2.1310785 4.9763546 -6.9837985 -2.1117773 -0.15077609 6.190676 1.1929822 -1.173509 7.6292124 6.244259 15.592874 -5.2045693 -0.45291045 6.1892786 7.42889 -2.448277 -2.2395613 1.6704681 6.3090115 -0.9698107 7.697325 8.351025 7.601656 5.753293 -4.49261 -1.1817478 -12.63887 3.5813372 1.6045631 -2.5067654 5.3499084 13.3062725 -7.9056606 2.827919 -11.9166765 -1.5422287 6.1691484 4.7096534 -2.686234 3.7179291 6.6556544 8.811658 14.806115 2.5906186 -11.414134 -0.018494874 4.5850224 -22.261549 12.659022 15.460184 1.6469254 10.518427 12.557883 -7.800955 -6.607541 5.9432044 9.465166 0.25362787 6.2331715 3.423411 17.752365 1.2073543 -8.000086 1.644384 -0.6653738 5.4659295 16.515738 -17.668386 -2.4222326 15.438563 -10.7648945 2.0956173 6.2669263 0.941762 -12.619291 2.2345023 -6.5177207 6.6605406 7.0499144 14.693728 19.066683 -1.8302011 -11.208996 5.3105445 -9.286705 -9.048034 11.235996 -1.3173922 8.334488 11.674694 -6.969409 9.420073 9.345826 14.143064 0.45698726 1.3685246 -2.8708148 -1.2541823 20.921816 6.6224384 -11.134553 -14.894752 1.3447125 2.7843294 -7.391086 -3.3632216 8.68103 4.8530455 -4.3146524 2.8337803 4.3947597 8.74149 6.148048 17.288883 -2.4279325 -1.690549 -0.6936674 0.2802269 1.1741138 7.939955 3.202937 1.9860513 -9.928365 -2.5885844 4.078882 4.57991 5.074849 -5.0822754 0.4965536 -0.23551515 2.2068083 3.8555307 -4.9955454 -2.3128724 3.3826537 -8.726681 -3.1530638 1.4001309 -6.4625564 1.4949535 13.48083 -3.606932 -4.0148125 6.3344727 -6.0900955 4.2984734 -19.99104 -1.7426486 -6.6934013 0.56575465 -4.341711 6.684083 3.1876667 5.569607 -5.83999 -7.592141 3.3922057 0.3744897 14.301335 -0.8793243 -7.2102027 -0.29559076 -0.0035388172 -1.4180013 5.042272 -5.521322 7.057398 2.870728 1.3121824 -1.3864062 -2.0374525 7.5100765 4.766322 2.8670757 1.2993388 1.1911974 0.9045117 -2.1535175 5.726145 -9.504665 -7.0286374 -5.284339 4.439261 -6.7307224 -0.25968182 -7.5905786 11.049332 -0.6248873 0.89741296 -7.62734 8.5267 -4.6593647 -5.62218 -1.9253298 4.733847 1.2576115 6.054394 13.795213 -3.9567022 -8.524217 7.663973 -4.131082 -2.2505374 -3.8400412 -5.906094 -1.65063 10.608696 2.56091 4.3203597 -2.2902055 6.227834 3.6452246 11.525797 4.1229763 8.675262 -3.5590277 7.0983124 -10.097348 -0.067691326 3.7504761 6.053953 7.8076167	1-hexadecanoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 16:0 in which a hexadecanoyl (palmitoyl) group is attached to the glycero moiety at position 1. It has a role as a mouse metabolite. It is a lysophosphatidylcholine 16:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.
131801223	1.9359303 12.968322 5.795977 -15.622547 5.326284 -20.77961 -7.5446773 11.812075 -7.2847795 7.509798 10.03873 -19.309195 -2.8955522 -0.88012946 -0.12516068 -8.905274 -2.249059 6.517828 -28.395288 4.4873652 -16.007317 -13.854078 -4.8393297 -28.87278 -8.01632 16.749817 2.4417272 17.195362 -10.440975 -14.124919 2.3530087 -10.355784 0.3105102 14.288478 17.903114 12.685915 -10.652823 29.700947 -5.170244 13.919597 -11.824415 -15.857655 -0.358371 -3.8343923 -20.429317 -1.7392578 -3.0731568 8.708142 -2.9441 22.500345 17.812895 6.8574057 14.794638 10.005672 14.158889 -12.992471 2.23072 0.75695646 -1.7758828 -5.772761 -2.6296136 -23.217295 4.607611 24.825903 9.151121 1.6860703 -1.079018 -1.3036515 2.5704427 -5.556666 -1.1993681 0.9594555 -11.952586 13.784436 -5.2099 -2.3110468 -8.570824 15.900089 1.5902637 6.480783 -15.751316 -8.542459 0.59875065 13.027647 5.356434 -3.3885324 13.326518 6.321834 27.14148 -11.210891 4.2369885 7.6734204 9.344347 -1.1936369 3.1566997 -2.7121482 4.3285613 1.9790657 4.8900957 13.772229 12.767146 9.082047 -15.698814 -3.6742473 -8.946924 9.916441 2.4487936 4.8487997 7.952428 17.240742 -11.756096 9.524739 -14.179828 -4.8513145 11.936262 -9.130238 -3.202672 9.669803 15.174825 22.490572 24.253511 9.615057 -22.431786 -2.4638352 12.177775 -35.04512 18.82639 25.345373 -2.2847137 12.838895 22.541737 -9.0288 -13.056401 14.204525 22.889067 -3.0278368 8.127289 0.89832413 30.26543 2.7351708 -17.13545 2.3740072 4.369273 12.4837475 33.49613 -32.05798 -12.432237 25.604208 -22.125463 4.7785287 15.382787 -1.8904085 -19.431406 8.104981 -11.117772 10.024773 18.956478 22.404823 34.412807 -5.897935 -24.636375 3.6750417 -14.989762 -15.891362 18.29095 2.3074741 26.931658 18.61651 -11.295082 12.723457 9.376984 19.82667 2.9266975 -1.8479469 -4.977457 -3.0768166 32.600815 15.003066 -28.921957 -27.77122 1.2970893 3.0450685 -15.437676 3.6607773 15.862441 7.819177 -3.3050642 -1.7518911 10.944297 16.998123 10.859699 23.4357 -6.2639737 -1.0522761 -2.8548095 5.3876214 1.7832115 14.699842 10.325125 2.0891767 -12.186653 -5.3756037 9.5085535 12.243244 6.266775 -15.858462 -0.24988902 0.8325311 2.4316723 4.8462305 -4.6495543 -0.6576469 6.6680217 -16.619473 -1.4682578 3.5951047 -17.060438 -0.67791456 18.002626 -12.012387 -6.0725036 5.8223095 -10.401638 10.607916 -36.55111 0.070260845 -10.699406 1.174577 -11.490763 15.827813 -0.6537704 7.0987306 -9.208789 -6.866976 0.13839287 -0.7725147 23.352268 2.2299702 -12.562232 0.44923684 -2.9740455 -9.8659115 4.6811523 -5.9887505 12.217001 7.0990715 5.286773 -9.450281 -9.817306 14.614962 12.875112 2.6777952 -2.7047958 7.222443 3.6075351 -2.3502588 12.439469 -21.741669 -15.660629 -7.6851926 -0.22814342 -13.72199 -1.8180461 -6.525487 8.641887 -3.6068943 3.6565025 -9.567498 18.820824 -5.6829114 -8.758193 -7.1282034 1.1278392 6.667045 13.327036 25.51343 -7.8427396 -9.25626 15.500654 -4.731441 -10.324726 -7.0463004 -6.1408486 -1.7971952 23.662785 3.076936 1.4365762 -1.6592407 19.413208 11.649152 17.616833 2.79893 21.270899 -2.9052498 8.42533 -20.856394 9.398494 -2.2179983 12.3304615 13.215688	1-O-(alpha-D-galactopyranosyl)-N-(21-phenylhenicosanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 21-phenylhenicosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
86289483	0.18348941 1.51585 0.5269028 -4.129472 -0.93145704 -5.098371 -1.9073906 2.197517 -0.6236983 1.7040659 6.744079 -6.1162863 0.87825286 4.504077 1.9143057 -0.90741134 0.6798218 -0.038264453 -6.107656 1.9866772 -4.8558226 -5.258994 -1.796546 -4.21224 1.2485749 1.5742604 1.4211884 4.458142 -1.6542567 -2.9659786 -0.5761528 -3.5315988 1.5452858 2.9083366 1.0631835 2.6048582 0.22430035 2.0748308 1.113419 2.3110354 -1.8159322 -2.249709 0.3046009 -3.965568 -0.49171376 0.48946133 4.0056753 -1.2140749 0.045961037 5.2890635 4.9630785 -0.29383984 1.8192718 3.3564398 0.61461294 0.51821065 -1.463172 -2.196713 -2.186168 -0.06497288 -1.6902113 -1.764572 -0.089824215 0.82438076 -1.8897634 0.34293944 1.2380393 0.7890481 0.31664068 1.7168233 2.1447973 0.7841651 -1.7686883 -1.2531439 -3.1514418 -1.7624623 -3.642002 2.6899252 3.2581515 4.8350687 -0.5661304 -3.2944603 -0.10010335 0.51151717 1.1098914 -1.4293661 0.8088594 1.2566451 2.7477782 -0.118247375 -0.979849 -0.9409668 -1.3780078 -0.23418416 -1.1011224 2.1067405 1.2416931 1.2376667 -4.277589 -0.19177511 1.34324 -3.698633 -5.032142 -1.9991078 1.8771354 -0.7609031 -0.044548947 -2.94724 0.99732757 -0.32838896 -2.6136239 -2.1797228 -1.8771594 0.1654439 4.4266977 -1.9494927 2.393366 -1.168362 2.4434462 3.3596761 3.6396713 -0.2679518 -4.2534494 -2.070774 3.3662832 -4.457525 4.038089 4.72231 -1.0640368 0.055397555 3.5774229 0.9206504 -5.629108 0.08590461 4.6790295 2.7278123 0.26118124 -2.104985 5.7337747 2.616209 -2.1644752 -1.5473541 -0.30516338 4.5374594 6.6931176 -5.457614 0.11216142 1.6631389 -3.3101213 1.3358117 3.149222 0.0018995255 -9.373342 -0.20568486 -0.76713336 1.3585172 4.7297764 2.1462994 -0.123735555 -2.6253028 -3.2470267 1.3729728 -1.1047459 -4.034047 3.933672 -5.0685883 6.2900124 2.4625351 -2.5357022 -0.11195995 -0.79200673 2.3815992 3.0766618 -2.0836666 0.8314153 -1.775962 4.9913 2.194826 -2.283155 -2.348093 4.8008947 -0.13500619 -5.0080748 -0.8655424 2.5854254 -1.6608807 -4.2349486 2.3306615 0.50029 3.0484931 4.3907504 3.6144445 -0.006203957 -1.4466124 -5.7331047 0.6341076 -0.034683496 -0.5564674 0.3594692 -1.3555439 -1.7341392 -3.2138836 1.3293874 2.049448 -1.2477219 -0.7492593 0.76883066 -0.94309205 3.1617885 2.6257908 -1.4762453 2.5859258 -0.5318236 0.3004266 1.8392961 -0.11718556 -3.0700572 2.0349193 0.8180236 -1.5618483 1.1962516 -1.7727143 -3.4159033 0.54315686 -5.5118756 -1.1765811 2.9810565 -1.9216007 -2.0492692 -1.1161371 1.5243042 6.21379 -0.93728256 -2.026976 -0.14084671 -0.3926123 0.21318012 0.034304246 1.0283533 0.21436843 2.5019042 -2.2219346 -2.3638525 -0.78556603 1.6337832 -2.7055125 -0.16564983 1.5748975 -3.0556223 2.3130789 1.5482914 4.5151067 1.2094136 2.0519867 -2.4917214 -0.39040655 2.1951258 -5.0739055 2.2903833 -2.6477253 1.2249933 -2.9923189 -1.1616434 1.5073627 -3.2657042 1.6578374 1.6618674 0.5245421 2.8795233 1.7843446 0.5655067 -0.23943987 1.0092165 6.1946363 6.037211 -3.0811143 3.5196195 3.1052887 -1.0036309 -1.465311 -4.5136294 -3.3459253 -4.749007 2.342297 5.6315174 -2.849565 1.0602149 0.87040013 4.4383044 0.5546628 4.260879 1.3085835 3.6642058 -3.1326935 -0.3343168 -4.08634 0.40289262 -0.6493881 2.3705103 1.6211858	5-hydroxy-3-methyl-L-tyrosine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine.
56649424	0.38384715 10.497091 -1.6225988 -4.4994507 -6.2998943 -12.911207 -10.688629 -0.1955804 1.4928569 10.056311 7.3666453 -1.1192023 -2.795716 11.359657 6.279576 -3.4465065 15.070668 -1.9665575 -21.282991 6.4728665 -3.4979522 -16.070215 -10.030168 -0.3216895 -8.132714 -1.6440891 -1.7624552 14.5641575 0.9905818 -11.862035 0.07551743 -4.836287 -0.35592726 7.0907946 12.6638365 0.38324907 1.6465919 9.775583 -3.8037367 -2.962907 -7.3285866 9.087276 11.699415 -8.790946 -3.932978 -10.133779 2.8273206 -0.6546979 -3.5199919 8.408297 13.366632 -7.225148 10.322129 0.6608345 3.8189137 7.264173 -10.826609 3.0602965 -6.895781 1.0388371 9.464444 -4.8006854 -2.5415218 18.531147 -6.2183666 1.7244515 3.7486863 3.9971771 3.6601725 -2.3118112 -8.554262 6.473773 -11.853315 3.1807678 4.0458975 -1.6983424 -9.426652 14.220419 4.617473 12.722082 -3.1232796 -1.2558604 3.54531 8.204506 -3.1213946 -8.206717 8.741275 -8.332454 14.615843 -2.5529857 1.6313924 -3.4088223 -3.316007 3.3224096 -4.417114 4.2177486 2.4000964 4.4296236 -7.478721 -6.229391 1.8474276 -10.032755 -11.309806 -2.2307858 12.718729 6.8222265 0.37049803 -13.100977 -2.4840689 6.2984324 -4.347344 -0.6522629 -0.9727292 -4.923921 16.404572 -9.1486225 2.2514422 1.8582752 6.6971436 10.467344 -0.086026855 1.6248506 -8.082672 -1.3112756 15.400879 -20.235594 13.437349 7.248789 -3.2443378 8.956127 4.3357377 4.1254907 -17.416525 12.402818 19.771528 5.077728 -0.29873097 -5.2940936 8.978815 13.670404 -3.8201332 -2.1099203 -1.6029068 4.3927617 12.77673 -10.460305 -6.935897 7.376498 -14.3187475 -1.5289363 5.7723985 -3.2062733 -18.911564 7.2695146 3.8200352 -2.008923 9.563138 4.4635034 9.310097 -13.446896 -8.236033 0.7683371 -6.130439 -6.1424084 -2.3846188 -0.04202523 24.634974 9.206951 -16.797716 -6.2373857 3.0455117 6.5769615 5.9669585 0.6777881 -2.7154179 -7.5729628 7.1367674 7.9748716 -6.573766 0.168102 -0.028092384 1.3412005 -14.439289 -0.1063032 4.8482456 -0.10563691 -15.015671 5.599284 1.3362689 -0.2689625 12.68627 0.39080134 -0.61396694 -2.539629 3.0546248 -2.8920894 15.06193 -0.027131882 2.0926006 5.2437167 1.5181677 -7.6212974 3.773086 14.701827 4.3003907 1.3452835 8.821813 -2.7021377 9.108462 8.599486 1.4828651 3.7438345 -3.5200262 -10.65148 5.010626 3.8132708 -1.9815316 3.4984927 2.6655798 -0.43283504 4.6651015 -12.425118 -5.6999283 1.0908625 -9.896692 -5.342825 -0.25740957 1.654161 5.039521 3.8358884 4.701068 6.966861 6.648098 0.13383666 -2.718491 -0.3639267 -0.20919463 1.5309625 -8.179698 -10.05344 -1.9060891 -1.8572701 -10.433454 1.8524017 -3.270509 -7.315079 0.6110405 -0.051757943 -9.591229 -5.5346403 5.4736795 6.2917747 -2.335166 1.773747 0.4166783 8.039843 4.1901894 -6.571275 1.0144585 -0.8693799 -11.029762 -0.19753818 -6.266567 0.31770068 -7.7596045 -6.746221 -2.2758734 -0.017017186 5.260474 1.115031 2.0976799 -7.4261537 -1.3271455 12.410513 15.599126 -2.4227178 1.0245726 9.025248 -3.5237293 -0.8826545 -16.589558 -9.031059 -5.320478 12.174273 2.2250698 -9.45841 -8.197158 -2.3793612 13.112048 4.4951925 5.6369634 -3.6644936 22.530914 0.9725091 -3.069761 -16.667816 5.7056155 -3.3405871 4.1361194 11.4888115	Trigoheterin E, (rel)- is a diterpenoid, a benzoate ester, an epoxide, an organic heterohexacyclic compound, a tertiary alpha-hydroxy ketone and a beta-hydroxy ketone. It has a role as a metabolite.
228491	7.4196825 4.289917 -1.5742899 -2.5303526 -3.7936244 -5.2015734 -4.740159 -0.6539568 2.1882646 8.43741 6.771999 -5.012574 -1.88909 7.9307714 1.1594114 1.3481065 10.99962 -2.760023 -7.742863 5.9360547 -5.390009 -7.52434 -8.681733 -0.86459565 -9.050874 1.6892781 1.9323598 14.712396 -0.26333025 -5.3485794 1.3512764 3.5861974 -1.5414088 5.5130033 10.644958 -1.3220141 -1.3841681 4.4865584 -3.4728634 0.21552616 -5.8991265 3.2636254 10.954899 0.5104045 -0.38639745 -2.0503922 2.9722311 -2.1128967 -2.6827166 5.4232354 5.308497 -5.059184 4.6922774 -1.769965 3.219592 6.8059673 0.20150909 6.9336033 -1.7665647 0.35889554 6.8873115 -5.8904247 -2.7301922 10.600931 -5.0295506 -2.1714358 2.0281742 3.899896 3.2793875 -3.5747404 -5.2895412 2.6761322 -5.165075 0.12617846 4.7819777 -6.3127117 -3.1154466 7.876311 3.9120245 3.0399034 -4.329242 -2.349429 -1.5474635 8.043431 2.825418 -7.932987 5.224288 -4.7815146 10.889893 -4.775936 5.2951655 -1.4640847 -3.9692678 4.061494 -3.2918186 4.309076 -1.1528329 -0.40076226 -3.5038753 -2.6803873 1.586022 -8.9722805 -8.819413 0.85851693 6.760008 4.4949493 -8.887229 -8.25704 -6.5845633 8.687712 -8.121953 3.4871361 7.0651207 0.42825532 7.4118276 -7.2853107 -0.35516763 0.18543854 5.5308228 7.17377 2.0080001 3.3335304 -3.1260893 -3.014783 6.786342 -9.611047 9.5331545 3.4483252 -4.802738 8.011297 2.6651425 2.434049 -10.13519 3.391697 7.3085165 2.0204692 6.8352675 3.9787264 8.131694 7.4214516 -5.6047773 0.47354662 0.9798433 4.730596 -0.2831792 -4.111117 -5.983241 6.5058846 -4.6420856 0.75894004 -4.153491 -0.24191926 -4.530302 1.7539072 5.933971 -2.5352564 5.8632174 4.108465 6.565157 -3.5205867 -8.630156 1.2286823 -7.249012 -3.5818782 -12.43221 -3.08789 8.744422 2.2646427 -5.3685784 -2.981347 -1.5773098 3.0338683 1.8110487 1.7198188 -3.2241697 -2.5197875 -0.10353607 9.714842 -1.5954572 3.397321 -3.180555 6.3966866 -6.940895 0.7782103 5.02233 -0.26596195 -0.9296211 -2.180394 2.325707 2.6785727 7.950613 6.527359 5.5157747 -6.9906063 2.4716702 3.302213 6.2320933 0.19272605 2.5310795 4.1270304 4.203166 1.9849172 5.438697 6.677937 5.1097126 5.782245 2.8272145 0.559465 1.2028531 6.8485208 0.12038608 -1.9374986 -5.423182 -5.603412 2.6100006 3.7214003 1.3688035 -5.7094183 -2.037579 1.141848 5.4417396 -4.8648486 -3.7273924 0.29014263 2.3692472 -6.488034 -3.9733446 0.65846014 -0.9243754 6.732452 -1.7785366 -2.366237 4.133241 0.021202654 1.7211543 4.9474406 3.1278355 1.0421135 -0.7476995 -7.7845764 -5.4415646 -1.4453022 -3.465937 2.1283743 -6.347773 -1.4360719 -0.8741286 5.8229604 -2.3455477 -5.1643014 2.7129095 0.43646535 -2.047309 3.2465725 -0.053269945 8.626543 5.0553966 -4.593008 0.95082486 1.9910874 -6.5206614 1.7433053 -4.737218 -0.8996535 -6.163023 -3.94953 0.80446184 -2.6483305 5.8432565 -0.7691569 -3.2390435 -1.426216 -3.5162218 5.3545017 7.5037856 -1.8826863 -2.833138 -3.8581903 -2.6866274 -6.7187576 -8.501394 -3.7491655 1.813721 -0.1253203 -1.3392471 -8.591936 -11.625391 -2.225503 9.659847 3.6825356 1.9920031 -3.0058327 11.524865 0.72986805 -3.5528529 -10.915615 1.6076369 -3.1555798 1.7933042 5.3151984	3beta-hydroxy-5beta-pregnan-20-one is the 3beta-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3beta-hydroxy steroid.
46174043	0.35246745 9.581088 4.849171 -0.8323718 -0.15163061 -17.57811 1.9570973 0.85755706 10.337228 4.4443903 1.7750791 -5.589767 -7.0700483 7.655811 3.460893 -1.9668206 6.396028 -4.963708 -21.566238 10.684553 -4.9399133 -14.104533 -11.2030115 -3.5570803 -9.754539 3.2540035 1.2248844 6.4605722 0.4893628 -5.2864404 0.94597507 -1.1130762 3.2031066 7.7438216 15.258141 0.10191026 -3.1529846 9.192143 0.28391582 -1.6877713 -10.127756 3.9510038 -0.61890376 -1.4439518 -4.941654 1.0781883 0.15621024 4.957311 -1.5198916 13.616796 6.8577056 -3.2517493 7.0726957 1.7509642 11.143477 1.243009 -4.3606105 7.2468333 -4.375157 -3.6334944 4.722341 -7.404474 2.3141832 9.158256 -3.715372 -1.0210111 2.0008638 2.9483283 0.71734846 -6.0579996 -0.520562 4.7754307 -8.827036 4.3662395 2.481959 -3.271435 -11.40944 10.875021 -1.8170466 1.9693455 -4.2044735 -6.112658 -4.1935463 1.2459345 1.3137795 -1.2146199 9.989845 2.57482 7.6024475 -3.0262678 -0.10805534 -0.90328914 0.5277488 0.66788673 -1.3630568 -1.4704866 9.434592 2.8408813 0.6265829 -2.5685787 8.826156 1.009563 -12.120731 -0.68926287 6.078279 3.0316978 1.8127768 1.5102603 3.0097816 5.5953746 -6.3676767 4.1070433 4.1817236 -2.4957254 14.112389 -7.3953805 -4.0421867 1.038284 8.383599 6.7917285 8.526669 2.5553632 -14.454705 -1.8337692 4.7464614 -15.585996 11.949608 7.960622 -8.425417 8.630421 -0.119594574 4.280887 -10.492105 12.485985 20.615688 3.3044567 7.983981 -1.7067461 14.8389635 11.169767 -5.6997156 1.3239942 3.1632855 3.2503939 18.588219 -8.188674 -7.922723 14.626401 -10.996252 3.0422568 8.45228 3.9256814 -11.313593 2.3262644 -0.5544925 7.36227 15.668575 10.490647 16.203478 -4.689991 -12.804977 0.67067486 -8.762977 -1.8890971 3.215949 -2.8488295 25.379494 4.6546955 -9.265274 -0.30880672 7.69744 10.251718 7.8132606 -3.8586721 -3.824106 0.55777967 12.69169 8.762828 -0.70519376 0.53530174 -9.415721 0.42375404 -8.9737015 0.38134038 3.384882 -1.6526605 4.496618 -6.2491264 2.2450564 -2.169165 6.65609 6.421099 2.396994 3.5558834 0.94093066 7.56159 4.552297 -0.0108612925 -0.48430622 0.97794396 -1.1825786 -1.0370501 6.568525 11.177288 5.718282 -0.5322287 -0.63006085 0.3515765 1.9029539 8.97799 2.7683077 -1.2078234 -7.5546703 -4.5152106 -3.6716897 5.1261315 -2.7857254 3.465622 7.991329 -4.0202074 -3.1178148 -3.6448278 -0.46344334 9.084137 -3.4891872 -9.64283 -8.354103 2.831626 3.899759 2.1903079 1.5806476 2.5380561 1.6047007 3.4776528 -3.8407729 -1.3547192 9.764629 -0.42861116 -11.458456 -5.907038 -2.4347184 -1.6452076 -3.1415992 -0.7993016 8.514657 0.63990504 -1.3923342 -5.4879494 -0.8166079 -1.9560182 2.9183471 2.6256561 -5.470293 4.0834236 6.0602865 7.6086373 -1.2008134 -12.730868 -5.759997 3.3802617 -7.3055234 -4.5458984 2.8232746 0.7069276 3.5203161 -4.6854806 7.0505104 1.532601 5.2320766 -3.3587403 1.4331254 2.3719969 0.75547105 -1.307728 13.538971 14.315612 -0.98171765 -6.7852364 3.752363 4.8798866 2.3979416 -4.465566 -2.3178856 -0.7712643 7.00774 -8.815369 -4.6076884 -3.7191446 9.585144 3.039097 3.8556917 -6.8176527 15.443368 -0.88745 2.4152255 -11.957698 -2.462552 -2.0007982 9.046897 5.795062	Beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate is a disaccharide phosphate. It derives from a beta-D-fructofuranosyl alpha-D-mannopyranoside. It is a conjugate acid of a beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-).
2763159	-0.48298624 3.4580286 -1.307476 -2.1724522 1.2712547 -4.1904607 -3.8321538 3.5248022 -2.7025526 1.1679032 3.9589942 -6.064822 1.6165504 5.9623938 2.0587378 -2.3972244 2.6423302 2.5057464 -8.244604 1.9364227 -4.4348936 -2.99452 0.6136285 -6.8997064 0.04778719 0.46424517 -0.07047337 6.488181 -3.3056452 -3.2713094 -1.6515347 -1.9407653 2.2829976 3.2741928 2.6149008 4.296825 -0.36887705 5.3212314 -0.87710977 1.7451162 -0.20137386 -2.1663516 0.24997574 -4.497553 -3.1471562 -0.90916425 3.422702 -0.6980597 1.2246888 3.2077928 4.8797307 1.4284787 2.6002254 4.570172 -1.7684215 -3.0592566 -1.426921 -5.034168 -2.8864636 -1.4808903 -2.2081006 -2.212442 -0.24059166 4.8559375 1.2019633 1.9732761 -2.0443196 1.0698352 0.22551388 1.2350615 0.4969664 -0.6489723 -2.4718082 0.8331442 -1.4158831 -1.8500857 -2.072324 6.4772763 4.5232663 5.437326 -0.41078067 -3.258882 1.27042 2.8299341 -1.5998068 0.01172404 2.1581118 -1.1537737 6.7571187 -3.4525867 -0.17748691 -0.39310566 1.6051023 -0.44577974 0.71398956 1.2538275 0.27484632 -0.26729715 -2.0007052 2.243919 -0.230434 -1.3686123 -5.7359314 -1.6222193 1.0112369 2.3416982 3.068875 -1.971809 1.258547 2.0252516 -2.4705136 -1.025083 -5.335278 -1.726422 4.5526657 -3.169785 2.55714 0.41025695 3.32145 7.452656 4.9880056 0.7474304 -7.161438 -1.8090277 6.372497 -7.4881306 4.850958 4.454182 0.8633554 3.353734 7.4632864 -2.432147 -6.3920465 2.2739558 8.178345 1.7658747 0.3965787 -2.451355 4.833194 5.4839582 -3.959088 -0.7868327 -0.34314469 5.171669 8.705386 -6.054854 -2.004308 3.4552906 -5.944955 1.748867 5.815411 -1.5630691 -12.692472 1.8275131 -3.4195294 0.44393986 4.9590335 2.9193869 4.4486537 -5.9204807 -3.2354705 2.1191897 -4.051468 -5.37816 6.244841 -2.5353255 7.145703 5.0693703 -2.3197618 -0.44209117 -0.0773177 2.7000327 3.1172252 -1.263365 0.61244106 -1.5633911 5.7033463 0.525794 -5.5820837 -2.7754383 4.7786636 -0.9016655 -4.298782 -1.1930435 5.8792095 -1.2623017 -4.9228735 2.9907982 1.0874937 1.7010362 5.7054653 3.7732005 -1.359874 -1.3975987 -4.155356 0.42747658 2.9309883 0.69396025 0.064454496 -0.63627833 -1.0057429 -6.956068 2.8901532 2.753861 0.0952604 -0.8723308 0.93865037 -1.6402328 3.9892132 1.4172163 -2.1336048 5.104559 2.9909122 -1.7966697 4.113673 -0.17722824 -3.0051272 1.486234 0.4384967 -3.338087 -0.6229332 -3.818979 -4.6907034 -0.30702025 -9.773109 0.091142245 2.68117 -3.0643094 -0.48024225 -1.82467 1.0510689 4.0410724 0.24533552 -2.0851717 -2.0754032 -0.23909613 2.6912138 -0.14500578 0.3831211 -0.14746442 0.86633956 -5.5748587 -1.5694736 -0.90254575 1.4882959 -0.6724395 3.6402872 -0.39695215 -2.4893365 4.164678 3.4550488 2.5123134 1.1855854 0.49868417 -2.3191352 -1.1672283 4.2808514 -6.5313134 -1.0264144 -4.81722 0.15233439 -4.13357 -5.2953734 1.188305 -3.0211692 0.9109959 -0.32151818 -1.7340748 3.1326938 1.880034 1.4932072 -2.4797451 0.89171326 6.2367105 4.7948046 0.99329764 1.8698009 2.2007184 2.5779815 -3.5131373 -6.5476046 -5.1625137 -5.0562625 2.6716077 4.9763722 -1.7978635 2.8265634 -0.6434791 5.6247115 1.3877579 2.8587513 2.2075615 6.756981 -1.8067688 2.3367214 -4.2336287 2.7285461 -0.29841673 2.2083938 3.6556363	2-heptyl-3-hydroxy-4-quinolone is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2 and a hydroxy group at position 3. It has a role as a signalling molecule.
70697843	2.24164 6.781056 -1.9926474 -1.9232424 -2.0866039 -6.5328093 -7.4609656 -0.12725833 -2.5139701 5.9950733 7.84416 -3.0979345 1.6381162 8.06666 5.0262513 -1.4957972 5.168183 0.26802552 -7.824904 5.4168835 -3.7697766 -4.372212 -3.0758991 -2.2646303 -3.2599165 -1.080856 -0.07090145 8.405998 -0.6838647 -5.0116453 -0.8878287 -1.3554704 0.9429543 3.370507 4.931753 1.622802 2.0483613 2.958979 -0.8277296 -1.2757484 -2.36049 3.601539 5.818367 -4.019231 0.14799052 -2.9953084 4.2046885 -3.6634507 -2.7281668 0.94151616 7.143105 -2.2709665 2.7529683 0.30554646 -1.1879963 2.552476 -3.203752 -0.40123045 -3.153695 -0.57034695 3.5753312 -0.76416636 -3.1864185 5.155698 -1.2133523 0.43666995 -0.5901839 1.848252 0.14410484 -1.5554367 -1.7936356 2.4965541 -3.973767 0.6542067 1.1462386 -1.5959247 -3.9381468 7.6289473 3.403882 6.4297523 0.7372814 -2.1949332 1.0792782 3.5456002 -1.3305787 -4.0601444 0.041924417 -4.838024 8.307282 -3.4777832 1.047061 -3.675307 0.5688184 1.0110278 -1.3721088 1.9077598 -0.65599465 0.20677456 -6.2098017 -1.1565857 -1.2144132 -5.0731397 -4.690362 -1.1031687 4.5167766 2.1386151 0.36211196 -7.515792 -0.477938 2.686309 -3.3069675 -2.0153887 -2.413875 -2.3250217 6.0496855 -2.1598783 1.7062929 1.4393224 2.2307632 3.9763818 1.8108497 -0.6523381 -2.5038512 -0.6409943 7.9914165 -8.5837555 4.7241282 3.5319765 -1.5823009 3.5181181 3.3988447 0.8396912 -6.8013377 1.2247951 6.22915 3.5289288 0.5491297 -2.5142608 1.7557758 6.304881 -0.7378304 1.526051 -0.42366162 2.2169538 5.470025 -5.281581 -3.8615725 1.7015573 -3.1803522 -0.15252775 3.9632552 -4.0854664 -8.220434 2.5383255 -0.7396773 0.6770674 1.0684052 0.9163509 2.919111 -5.540028 -2.5052319 0.73520035 -2.8972013 -1.7668142 2.4489162 -1.2202085 8.13483 4.03344 -5.813924 -2.479389 0.6422866 2.7611873 3.2053044 0.5831028 1.5173895 -2.1968572 2.7714822 0.64081186 -3.5807412 1.7478778 2.8726037 1.52085 -6.831105 -2.5145233 2.7639625 -0.5002525 -7.8161044 2.5677085 -2.2772229 -0.076554574 5.5827007 0.68153214 1.650476 -2.7697425 -0.13371749 0.5417773 7.2816343 -0.49862236 1.409342 2.019397 2.3284864 -5.2575397 2.0932524 3.6316962 2.727341 2.1040998 2.4376273 -2.8236628 5.0088396 3.1961951 -0.65406126 4.2829504 1.0878808 -2.1866243 3.6781178 0.056390382 -1.4449954 0.36163142 -0.025021575 -1.9107392 3.3991165 -5.4802456 -3.3410099 -1.6167293 -3.2443404 -1.4027319 2.1574152 -0.6200794 1.9211689 -0.24377233 2.6597476 6.468639 3.8797328 -2.410133 -1.3292637 -0.10264086 -2.4590497 -0.55054325 -1.4357337 -5.1320753 -2.277961 -3.0604281 -3.271427 0.44014332 -3.2453115 -1.2426881 -0.13555881 0.30718648 -3.7276382 -0.8813728 0.5259809 3.479107 2.0698538 0.07896878 -0.62437403 1.526116 3.6061165 -2.156742 0.47800574 -2.65179 -4.066436 -1.4999993 -6.809325 1.2505063 -4.9916925 -2.6497543 0.48320097 -0.84035575 1.0806226 1.5681765 1.2319671 -1.9985839 -1.0263357 6.080803 4.554887 -2.371817 2.3797443 4.8400574 0.61160654 -2.485957 -7.0882955 -3.6808844 -4.153068 6.333356 2.9141328 -3.0383399 -0.022438258 0.21830177 3.5631874 2.562045 -0.049510226 0.49365783 6.6040196 0.03375027 -0.0654165 -4.075546 2.207347 -0.7219261 0.31398576 4.9907775	Mimosifolenone is a cyclic ketone that is cyclohept-2-en-1-one substituted by a hydroxy group at position 5, a methoxy group at position 6 and a 2-phenylethenyl group at position 5 (the 5R,6R stereoisomers). Isolated from the rootwood of Aeschynomene mimosifolia, it exhibits cytotoxic towards human cancer cell lines. It has a role as a metabolite. It is an enone, an ether, a tertiary alcohol, a member of styrenes and a cyclic ketone.
6971138	1.312382 6.316238 -0.9571842 -2.823736 -0.90451187 -5.458693 -10.741979 -0.60570484 -3.8197336 3.460194 7.7285438 -6.984724 0.6797017 12.286412 4.006821 -0.20222655 6.9199753 2.1173124 -7.8535733 7.529664 -3.999073 0.034948528 -3.8038225 -7.7574253 -1.9340669 -0.3280893 -2.2122564 13.191811 -2.8982308 -2.0558288 2.4785368 -0.7788889 2.4253778 4.6232877 2.4017346 1.6101484 1.0480691 4.011663 -1.5028409 -3.3239532 -3.8867352 2.0250032 4.6952314 -4.6513677 1.9548312 -8.269014 7.613735 -6.8737245 0.43422425 3.9363234 7.281783 -3.543398 3.9293773 2.6839495 -2.181646 1.9152033 -2.6604445 -2.3599262 -5.029668 -0.16947486 -3.0060291 -2.0316617 -5.4314766 7.7783103 1.5036619 -1.6506684 -1.0174003 -1.1452346 0.8670737 3.2063587 -1.3698058 2.1519868 -0.9012021 0.5229215 0.95318824 -3.9610941 -6.2666464 13.005231 8.207329 9.150433 -0.57717025 -3.2388115 0.19499582 3.6295314 0.35102245 -5.2177305 0.5879303 -6.7372417 15.094114 -5.5344796 0.17039819 -4.9753184 -1.3911809 0.047853142 0.04356344 3.499038 -2.2379248 -0.13700981 -3.4822302 -0.13727693 -1.2758523 -7.824988 -8.924881 -2.8190422 5.158214 5.406927 -1.6587222 -9.260909 -0.35477132 5.8880215 -3.5550616 -4.0904737 -2.884153 -0.45492846 9.71215 -5.013751 1.9601338 0.8365735 3.7436473 5.651394 3.4676704 1.0460387 -4.875185 -0.26463795 10.542331 -12.460268 8.73097 5.2038813 -1.2991242 3.8937342 5.6814113 0.21913901 -10.20229 2.6031108 9.554495 4.99579 2.1597548 -0.11483872 1.8319838 7.317272 -6.130493 -0.17758605 -0.99104464 3.6726654 7.062681 -6.6221876 -2.9978683 3.1725383 -6.0170727 4.4424634 6.0295563 -3.645803 -12.052814 1.939194 -1.2768301 0.959646 5.35743 -0.11180017 3.546645 -7.0917253 -6.002414 0.14966066 -6.7045836 -3.465779 4.5479927 -4.9376407 10.705587 5.7529163 -2.7031646 -3.46431 -1.4026132 0.5503939 5.4336867 -2.1164427 1.9401975 -3.512647 2.0591316 4.4827557 -8.275162 1.0602 5.505502 2.7393153 -6.6143484 -3.1416483 6.3862405 -1.6902435 -4.9985147 3.3939958 -0.38951668 3.3230417 4.7672935 -0.4891898 2.1127186 -2.6598175 -5.743564 -0.8928817 3.7115583 -1.9250146 1.604502 1.4123302 4.4942355 -7.189423 4.12855 4.646966 3.1952047 2.991088 -1.4368918 -0.65975386 2.246439 5.9279 -2.3929267 4.7760615 1.6158338 -1.8766481 5.8585014 1.4184366 -1.4538602 0.058698952 -1.8824751 -1.5169485 7.9320526 -9.682813 -5.7266617 -2.315901 -7.0276303 -3.8348248 5.845084 -3.5933845 -0.15911216 -2.5176609 1.9288173 7.152101 4.4498377 -2.7949038 -0.14726341 2.9987428 -1.7675598 2.5613396 -0.43591028 -1.7467744 -1.0668766 -7.8681717 -4.2524123 0.0685855 -3.1483283 -3.269848 4.268448 1.418059 -5.061625 0.08891599 2.1916335 6.8162546 7.264033 -0.59772813 -3.8042521 0.4502373 4.2393594 -7.8742914 1.1863854 -6.1251454 -3.657287 -3.1159103 -7.140905 1.7875202 -8.789415 -3.057417 -3.43848 -0.27398196 3.2935226 6.027144 1.0873848 -5.64174 -0.41284043 10.01667 13.184138 -6.496481 1.6747829 3.4205654 -1.352531 -4.240886 -13.134503 -10.030877 -10.023348 6.9695263 6.3575706 -6.327312 3.312464 -1.6830382 8.598939 0.25417155 1.4895256 1.2387412 11.9839945 -3.4457338 2.8921342 -7.5906096 1.2169743 -3.6823683 0.47479224 8.601179	(R)-donepezil(1+) is a piperidinium ion resulting from the protonation of the amino group of (R)-donepezil. It is a conjugate acid of a (R)-donepezil. It is an enantiomer of a (S)-donepezil(1+).
70698388	1.9485233 10.776716 -2.541045 -4.0947633 -1.3024473 -11.451863 -4.6949153 7.9943304 3.4352405 2.9953072 6.2627764 -6.8917303 1.2659078 7.8291855 1.67616 -4.3836627 6.2224884 0.65282774 -17.917238 8.522209 -6.325569 -7.2633414 -5.4258437 -7.833335 -4.7210207 -1.3587617 1.0800003 10.051754 -3.2373433 -10.827258 -1.6145004 -3.2798188 3.793355 8.004589 6.6878242 5.293786 3.072663 7.46113 -1.184814 2.0923784 -4.572984 5.2348356 2.9456096 -5.2220373 -7.3989 -1.5416387 4.0459857 1.2556034 -1.1976388 5.511958 10.453182 -2.342407 4.0737357 6.03908 4.348748 -4.05283 -1.511918 -5.289946 -5.479775 0.12920462 0.9828235 -0.64643085 1.9704124 5.320558 -5.3373055 2.8157556 0.61880124 3.9510243 2.8562596 0.55998373 0.80916226 5.1854963 -7.6887136 2.8961189 -2.4834003 -2.6365168 -10.624473 7.403003 6.0466447 8.551083 -4.3033977 -8.808356 2.2150552 5.0959344 -1.5690701 -3.64528 5.048563 2.05955 9.187394 -6.0354133 -2.488586 -1.0628864 1.5165639 5.878501 -1.9591539 0.9034361 4.912006 -2.1013043 -3.7572455 -2.0700366 -1.8440698 -2.3192837 -9.597872 -3.352129 5.1353617 0.12503538 1.0947976 -7.4848533 -0.11654615 7.6249523 -4.3452406 -3.775921 -3.7758977 -0.8791183 8.18918 -3.5475392 2.8971848 2.746391 4.309717 6.6754937 5.275399 -1.9450016 -10.830509 -4.810084 8.847547 -12.917259 12.149383 6.3930397 1.0059514 7.6785126 8.281433 0.812403 -13.337756 9.855572 14.218419 3.0245245 2.9218726 -1.3273153 8.954136 12.444688 -0.25855845 -2.2751725 -0.77142346 6.130078 16.537756 -8.235594 -4.223221 10.590949 -9.199506 1.7952058 9.9928665 -0.8287184 -15.6552725 0.9684584 -2.3387845 1.6786777 11.265119 5.1883106 8.377301 -8.92195 -10.5798435 -1.9245722 -12.730859 -4.1653585 3.9612174 -7.9719067 18.808237 8.630317 -10.580075 -2.5960162 2.14944 1.0816038 8.031456 -1.0931112 2.6364884 -3.9697511 11.472196 7.29147 -4.005336 0.38306496 4.963621 0.1967068 -6.22151 1.7636838 5.8252683 -0.7907055 -6.373433 1.7116224 -1.1771128 -0.13015838 9.418679 2.995413 0.7576222 -2.4105775 -5.3483415 1.8200852 4.434484 0.4049222 -1.2774183 1.1725483 -3.3251746 -9.19395 3.5857708 8.499518 2.4683855 1.6333839 3.909052 -3.0057085 5.427591 7.511133 2.7118022 5.1058135 0.28486502 1.7206601 3.7999244 4.180718 -3.8533447 1.9890081 1.6804987 -3.4200728 0.6488786 -6.0205145 -8.519094 0.8903435 -10.96576 -3.0849936 0.49360543 -1.0222857 0.47542322 -3.605019 2.799192 7.688407 -0.86408514 -1.9142299 -3.3796954 2.1015003 5.2374663 0.6933211 -1.9000397 -2.3731937 2.0897503 -6.018235 -5.406672 -0.08485609 0.38084137 -4.4134707 5.323192 -1.3241554 -5.8154564 2.0851898 7.4889235 6.870587 2.2169843 -1.6379242 -3.039461 4.076557 4.120722 -9.058368 -1.518947 -4.6650257 -1.7602146 -4.680105 -6.3009353 1.8224134 -4.27332 -2.9196582 -0.5100571 0.92674434 2.662886 0.26762235 1.8437628 0.1138777 4.8456197 5.2341065 11.79106 -0.8711509 2.0514457 -1.1924589 -0.042655677 -0.025747225 -5.91118 -6.4889245 -4.189699 4.4891987 5.8653727 -5.9491177 0.30524185 -2.894466 7.0708756 -0.5089131 4.115857 -1.9552226 13.878628 -3.7178175 1.6675396 -8.806777 1.5663851 -0.69717133 2.1506965 6.6787043	5'-O-{[3-(benzoyloxy)-3-oxopropyl]carbamoyl}thymidine is a carbamate ester of thymidine in which the 5'-hydroxy group has been esterified with [3-(benzoyloxy)-3-oxopropyl]carbamic acid, It derives from a thymidine.
72193830	11.067942 27.755703 6.8526554 -15.454207 7.359968 -30.297575 -9.666615 19.499723 -6.584545 21.234146 29.61382 -23.224834 5.2900996 7.6073303 6.689868 -12.796518 10.613022 9.873211 -46.80219 14.649428 -21.431108 -18.834873 -16.98128 -32.945747 -22.031727 17.260197 6.230339 33.21287 -15.187893 -20.492353 1.2296013 -6.6803207 -0.05494204 21.773476 35.64366 17.668062 0.18062657 35.37347 -1.4896795 11.520174 -10.08447 -15.061588 -7.9413395 -10.052561 -31.199066 2.667173 4.510225 3.4789464 -5.28785 16.426434 31.072237 7.319445 21.718992 19.029444 22.278599 -16.49405 0.9693111 -0.18006732 -5.8150735 -18.797443 3.0328877 -26.276556 9.627769 35.2743 3.2733643 0.57104874 5.2477026 0.69358927 11.683239 -7.9995584 4.158437 2.285003 -26.246557 15.350361 -2.6782308 7.35932 -20.22859 20.988434 10.821401 8.934907 -16.566921 -8.333019 2.859042 23.630068 4.665266 -3.065087 12.1028 6.6701617 32.812954 -22.706804 -0.13444684 5.729949 19.84515 -0.86653507 -7.629934 -4.262426 13.799012 -2.324973 11.583944 13.439268 17.390593 14.005897 -19.172132 -2.2458177 -13.364547 7.673073 3.525568 2.313844 15.168168 33.362892 -24.276602 2.834725 -26.76546 -8.916598 13.473206 -1.9644842 -12.173169 11.744186 23.298576 28.387848 37.585415 2.0257723 -24.487408 0.49556622 22.316168 -48.264004 39.33702 32.916607 -8.191052 33.823997 28.522709 -12.693696 -22.887379 23.380278 37.301514 -6.463642 15.09544 1.8697435 43.19831 19.389128 -8.372244 -3.5674694 8.566329 22.424803 40.324272 -45.263336 -14.554144 41.922173 -36.192173 2.6130939 16.848375 -2.0703611 -34.57261 8.280732 -14.106347 10.142486 21.13459 34.07515 45.116295 -14.946369 -28.158848 8.252256 -26.416426 -18.286991 22.852068 -7.241634 33.258472 27.880997 -20.058218 7.5370398 9.182036 23.03619 9.711944 -2.6412787 -0.45695332 -4.3651376 42.019894 12.717058 -17.188536 -16.100286 1.9437529 0.9394865 -12.467831 -1.7709378 26.393677 7.258754 -6.110923 -6.5522714 9.981878 10.242352 17.163614 28.26785 1.7256213 -6.867113 -1.7897215 14.895426 8.476587 4.037067 7.3005285 2.4360251 -12.058208 -8.669788 16.348816 16.012808 7.292299 -8.20401 3.5274143 -8.732795 13.8574915 9.139782 -3.1806202 6.9935336 11.739295 -12.05222 4.9163527 6.5587115 -8.605721 1.1406227 22.982418 -8.441408 -9.729098 4.6920924 -16.846062 13.78048 -42.133736 -2.7936616 -16.763683 -1.4036562 -6.2139273 8.962724 3.5468678 15.04825 -11.083505 -12.051479 0.8309566 1.7460223 33.28825 -6.494946 -13.381335 -9.481191 1.8418261 -4.4175625 2.6627474 -8.911032 12.63519 6.8793187 1.1267307 -10.72619 -9.978095 16.899767 24.838448 7.4928813 3.6537347 4.4414425 2.284552 0.785285 16.705957 -28.823696 -18.415117 -10.898188 1.0208342 -16.520844 -9.026011 -8.951162 11.816446 -2.473184 16.017252 -6.1230764 20.984495 -10.244721 -9.113379 0.3506212 12.093514 0.91952884 17.419022 25.72576 -7.234894 -13.633776 13.148899 -5.9273863 -8.397803 -1.1189787 -14.351503 0.35467684 23.172024 1.334872 2.5401819 -11.038701 18.674013 6.9647255 21.48764 -1.0883164 21.102926 -5.2855115 9.270448 -20.687143 5.2511835 8.895495 9.152624 11.395367	(2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-).
4108	-3.9641051 8.06855 2.2447991 -9.277933 8.896024 -6.375821 -9.397656 8.665602 -10.702253 7.348662 10.942991 -12.347132 4.285717 3.2629688 4.519298 -8.068768 0.04632449 4.677476 -18.25829 5.597337 -10.396156 -5.541152 -3.172403 -22.3748 -2.4345257 11.622115 3.143793 15.350701 -7.6557493 -8.367634 1.0339085 -7.347068 2.4620767 8.914586 3.3837225 11.071891 -2.326948 19.032688 -4.9417915 8.32931 -6.9864736 -8.382309 0.5329664 -5.175722 -12.548298 -6.4392657 5.5928946 -2.243483 -2.4521408 11.031727 11.5110855 3.9083204 8.2760515 7.9312043 3.1603212 -10.124998 3.0000694 -3.5104241 -4.423405 -5.085766 -2.4038503 -6.851608 2.5516725 11.558324 7.7730756 -3.331819 -1.3112534 -0.422681 -0.5918235 1.2105511 -0.73850214 0.59398794 -4.920381 8.746459 -0.9980315 -0.2240527 -4.0098844 10.410555 7.3793797 7.574414 -7.8125324 -7.3360014 -1.9601629 5.551255 0.19663593 -1.9937649 1.7126768 -1.7828615 21.300636 -7.1760864 -0.07839218 2.477235 8.067272 1.7721982 3.7112646 -0.6750349 0.43337262 -1.6189815 0.3351065 9.794984 1.9404424 3.3225126 -10.388756 -2.6774473 -4.797819 7.3341413 4.3633323 -4.617138 8.394468 12.600407 -8.913209 0.05478613 -13.597325 -3.7556021 9.474736 -5.413845 3.3952305 3.1500587 0.522616 16.105547 12.853658 3.5282679 -11.320972 -0.012103705 9.792798 -21.21616 9.25318 10.409961 1.0604696 11.89648 18.208055 -7.605955 -8.984725 6.777582 11.290614 -1.2800022 -0.5784001 -1.8234458 15.419914 6.2213707 -8.747948 0.047069132 0.8343985 10.18196 17.442333 -22.145994 -6.861233 12.668809 -16.574282 5.090775 13.727558 -4.2051387 -12.499707 7.682881 -9.873333 4.6429777 13.018933 8.508924 15.922917 -9.37624 -12.629188 -2.048671 -11.273315 -10.783615 19.113737 -1.6126176 11.717135 14.267453 -7.9751577 2.7260242 1.5476769 4.9391217 3.8194528 -2.2008233 3.4294991 -5.490386 17.668928 7.7690587 -23.832987 -17.773102 11.939182 -0.7896475 -7.243415 0.19825889 13.21252 7.0913806 -4.708364 1.1468549 4.8477845 9.372507 6.2207284 9.233181 -5.421207 -1.5831548 -8.001418 1.4694741 1.6825087 5.3216696 6.1878843 -1.0783101 -5.6627274 -12.2434845 7.330779 8.547157 1.439995 -8.671158 0.060763966 1.008446 5.260797 4.1415744 -6.3003516 6.554235 7.3895326 -11.095548 4.8617983 0.50109833 -12.439704 2.8022656 7.52186 -5.7553 2.5556881 0.5571223 -11.027674 4.618998 -22.632677 1.4018258 1.8101418 0.4142499 -3.276465 4.389434 -4.083802 8.855181 -7.5736856 -7.8082323 -0.5261711 1.8599024 7.4849663 1.8635138 0.3709329 2.8661897 1.4581227 -4.850111 1.8769966 -3.710956 4.84478 1.2869592 8.209216 -6.2615547 -6.3263817 12.050858 9.0730095 4.1116486 6.2580776 1.1002338 -7.428442 -6.2600317 9.125905 -13.847447 -6.1793804 -11.068642 1.1101816 -11.563414 -6.8033457 -1.1682897 1.0717767 -2.2351909 1.2707372 -1.2920918 9.125387 -0.085509725 -3.456822 -3.663412 5.7332153 8.871254 11.8718195 3.0505574 -1.3496351 -1.036556 8.841631 -3.4466174 -11.775809 -10.197547 -11.645498 3.0454133 16.416302 1.1723248 7.9960976 1.816339 11.34317 0.75576365 11.663348 3.4053419 9.684557 -0.6159917 6.5501432 -10.000561 6.812222 0.23017871 6.474599 10.670224	Methoctramine is a tetramine that is N,N'-bis(6-aminohexyl)octane-1,8-diamine where the primary amino groups both carry 2-methoxybenzyl substituents. It has a role as a muscarinic antagonist. It is a tetramine and an aromatic ether. It is a conjugate base of a methoctramine(4+).
72551431	5.0531077 4.8064084 -2.1003742 -3.2933521 -7.2953153 -5.290031 -5.7868104 -0.94393146 3.1981893 10.365737 11.297913 -10.334857 -2.777608 13.657737 3.6854713 -2.2171319 15.40189 -3.0468805 -12.841614 5.7404985 -5.477622 -16.305792 -8.446398 0.65009636 -10.48337 2.8641047 -0.043459415 20.04236 -2.0528042 -11.077115 1.7452527 0.22162554 -3.4436278 8.906405 12.484838 1.1289189 -3.1368325 6.867062 -7.6550775 1.5872846 -5.9248085 6.2844043 17.127483 -5.4912715 -5.8823767 -4.906224 1.2318891 -0.876835 -1.441467 6.0397186 7.636737 -7.0238495 7.110833 1.5711683 2.6342545 11.554771 0.59823555 7.678169 -1.439735 -1.5185521 8.76792 -9.148902 -3.6767461 16.203625 -7.1949205 -4.2450857 6.191287 6.8425946 3.9255009 -3.3483624 -7.994155 1.9573842 -10.957365 -1.8310223 6.4530206 -5.8196654 -1.0900419 13.137614 4.7749887 8.6565695 -5.305728 -2.653687 -2.1726606 10.680659 4.3731036 -7.311133 2.254396 -6.3436165 14.646266 -4.1601944 4.3728657 -1.143238 -4.241427 4.0855374 -1.219473 8.667619 0.86347085 5.0208435 -7.6349945 -5.1873965 0.5708357 -13.93514 -7.5603642 -0.014420509 5.9229965 6.8176184 -8.545106 -13.187213 -4.9774637 11.109786 -10.951871 4.993427 -0.0983215 -1.3165069 8.334052 -5.2732606 0.3590995 -3.2982635 6.762123 11.643818 5.2839656 4.4432793 -4.1291676 -2.958731 11.256331 -15.588978 13.686129 3.930862 -3.677576 10.865898 4.581792 1.3313012 -11.718257 3.8626163 11.851201 4.915683 3.661748 5.3175187 13.804908 10.600695 -8.757515 -1.1813236 -1.0508969 6.3058996 4.0921993 -11.137048 -9.142551 5.716508 -5.9555097 -1.7537092 -6.2687488 -4.4893656 -11.111408 4.420543 6.663863 -2.4520624 6.6052294 6.486769 10.948793 -6.6431355 -6.9515896 3.8832564 -6.3772416 -7.087117 -13.453002 -1.0603237 12.559011 4.5021086 -9.89644 -4.3079886 2.9944646 8.958311 -0.36840695 2.827374 -4.047627 -5.0553923 -0.22412345 10.846572 -3.3710089 -1.0958532 -3.4757257 5.519981 -9.749082 -0.8845677 8.040214 1.380944 -11.153183 5.847829 4.798472 3.7238333 10.252148 7.8809934 5.8205495 -8.477043 5.5826364 -0.4150284 11.741572 -1.0339205 2.199664 3.1746807 1.1512173 1.2869874 7.7030053 13.657091 2.7227895 5.7860165 9.388399 -0.32736367 5.4531302 7.898868 0.9758619 -1.1457149 -8.065624 -10.066667 4.141665 1.062792 -0.366053 -2.3448365 1.7866241 3.7098205 7.269242 -5.549968 -7.2292175 0.86864954 -2.9674523 -10.05294 -2.6032789 4.3349795 -0.16719645 8.492469 0.12902445 2.4958892 2.9954896 -6.6964517 4.0418696 3.9844494 6.471193 -1.08267 -3.8220398 -13.763539 -5.2946796 2.207207 -7.229087 1.7741997 -8.080574 -3.7317886 -0.8068685 7.4574413 -6.504612 -8.061197 3.083363 2.7350116 -4.5675936 0.24429461 -1.0126297 11.13721 6.9725122 -4.308612 3.6943932 0.36223692 -9.252125 0.043096766 -6.9454126 1.2959633 -3.9228384 -5.606041 2.5181396 -0.7954142 5.954771 -4.8617487 1.2718416 -3.3251216 -2.821773 14.378039 9.63214 -2.1360004 -2.1434565 3.1709154 -2.8836913 -7.9269843 -16.76199 -2.2493196 -0.7323294 2.6629522 1.7705476 -6.569643 -13.154143 1.5587807 13.10551 4.650009 10.140236 -1.6100034 18.73177 2.8485858 -6.930781 -17.859844 2.0490592 -4.047688 2.890388 9.741239	Dysolenticin I is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is an epoxide, a cyclic terpene ketone, a tetracyclic triterpenoid and a methyl ester.
52924479	6.8554616 15.083495 4.0616155 -12.258297 3.6862032 -12.651384 -8.224548 10.004814 -11.486381 9.760584 16.939842 -14.263458 4.335026 -3.2526808 -1.940358 -7.432678 2.760482 12.858831 -22.49178 2.3170013 -8.715445 -5.6175175 -0.4281248 -22.44507 -8.731844 12.894638 0.21983054 19.841278 -11.895118 -11.940131 1.7642806 -9.860901 -4.6747017 11.0501 19.843853 11.527339 -7.12839 26.308292 -2.8961477 11.482077 -3.4753504 -16.057926 -4.212591 -7.3574553 -21.421167 0.9671744 -2.9331234 6.833877 -3.045536 11.881486 17.077002 8.072876 12.576978 11.431265 10.171652 -14.793196 1.2762247 -2.3131545 -1.9394493 -9.227956 -3.2140431 -20.316797 3.520969 26.178904 8.945794 2.1177952 1.7615356 -2.6626844 10.827644 -6.5499563 2.2100296 -1.2616961 -11.882166 10.793501 -3.9831543 3.5589354 -6.767242 15.439728 5.327619 5.6646485 -12.244004 -2.215916 1.1690629 15.705095 4.064873 -0.39759475 6.4389644 6.412046 25.90962 -15.200082 4.1772366 10.495692 13.496253 -3.2860916 -3.2767997 -2.4740474 5.657863 -2.0581667 11.636435 13.40235 12.496441 9.025201 -10.798297 -1.8058436 -18.721552 8.71404 4.254705 -0.10449655 8.053118 20.266306 -10.451255 6.7556725 -19.570717 -4.4362693 3.4776375 1.6940138 -8.489055 8.7102165 13.113507 17.29001 25.543827 5.034521 -11.475406 -0.17100768 12.633151 -34.450073 20.018488 25.278765 -0.17445633 18.913965 23.203209 -14.232291 -9.730575 11.227631 18.475681 -5.509705 9.795077 5.8291416 27.691526 5.121738 -10.972531 0.80942047 1.1110317 9.946436 23.40775 -31.687162 -9.276422 26.092802 -19.736378 2.361268 7.0324697 0.61989766 -16.851673 4.542962 -10.535216 8.688437 11.936891 23.47123 31.957758 -4.993638 -22.500599 5.7462926 -13.1465225 -13.498446 17.38609 0.55296075 13.82888 19.854557 -11.363634 13.793022 9.035516 17.760899 -1.1456623 2.6825967 -4.122355 -1.8020515 29.768456 9.675887 -20.54823 -21.160559 1.7283624 3.819648 -9.657918 0.78326684 16.032337 8.635472 -3.4402726 -0.08736535 10.396199 15.513545 5.7760587 26.526802 -1.7311444 -2.5804331 -0.11929998 5.570344 6.366716 12.40042 8.682101 4.135848 -13.399604 -1.7979537 8.363885 7.2764916 6.76411 -12.11838 1.318891 -2.1098187 1.8985821 2.3895555 -9.261862 -0.50437844 11.375569 -18.515398 1.2316525 -1.2835495 -8.770656 -5.9432135 19.187357 -6.2103086 -8.210368 13.250267 -12.187467 10.22111 -36.77606 4.4089303 -13.981131 -0.29707628 -11.936448 12.55373 4.9221272 6.4567695 -9.943583 -11.474921 3.1475914 2.9429321 26.072115 -1.9994228 -12.136422 -2.9134908 -1.7682254 -3.684091 6.69498 -5.974872 6.2743816 6.0767045 1.9154592 -3.6657844 -6.272861 18.531975 14.333672 -0.3190648 -1.9312804 1.8365644 5.436823 -6.269454 13.551653 -16.286554 -14.578905 -8.918377 6.1626487 -11.486713 -2.7139158 -10.065583 13.541586 -1.2470504 5.1605625 -10.648635 15.553906 -7.5987315 -11.30044 -4.622297 4.691951 1.7081985 3.652775 26.920744 -7.362454 -10.397442 15.138778 -7.062036 -8.610073 -0.29877397 -8.644884 -2.6923242 17.791933 8.638994 4.848536 -7.0174704 12.963975 10.2366495 15.391522 3.0353634 13.019677 -2.511387 10.237713 -11.790344 6.9486947 0.9395882 6.122426 10.346236	PE(19:0/18:3(9Z,12Z,15Z)) is a phosphatidylethanolamine 37:3 in which the acyl groups at positions 1 and 2 are specified as nonadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl, respectively.
72715817	-1.5989044 12.435076 -4.440887 0.2785442 -4.564227 -23.436674 -4.2464795 -1.493185 13.087461 14.965062 7.108296 -8.415427 -13.308074 28.801556 11.563569 -1.5780288 17.638157 -8.3109 -45.36489 19.29289 -11.64164 -30.497105 -18.091091 -1.0299494 -15.687688 6.6659627 -2.975666 22.658222 3.6626287 -17.019373 7.5037885 -7.3388963 -2.0993567 18.602823 34.31109 -0.6823069 -9.180625 22.192732 -9.09644 -6.873027 -16.372046 10.580712 4.9834757 -8.862095 -3.1383731 -9.579947 1.1145765 1.858643 3.2654338 31.301037 14.5625725 -14.293978 21.476948 -1.1554673 20.687117 6.6654572 -11.221878 11.242202 -12.483717 -0.7000983 8.173665 -9.609201 -4.7447357 23.459942 -7.6424003 -6.453253 8.685771 13.694161 4.3259997 -14.56661 -5.864146 3.8141475 -21.913101 6.9063425 6.294672 -10.547341 -25.714294 23.36297 4.9048777 14.29619 -17.123924 -6.1138663 0.27018595 10.968146 6.9741273 -8.981235 12.683596 -7.6599116 19.828396 -12.910041 -2.8431878 6.56495 2.073086 0.36374715 -8.188163 2.3336046 6.2880893 7.242667 6.904619 -11.898112 12.852073 -13.981633 -20.944893 1.3071315 18.237984 12.257641 -1.7354865 -14.416603 -5.4137745 13.262107 -17.222351 4.556956 -1.578717 -5.863393 26.528095 -12.322255 0.86441445 6.5122685 16.68757 11.077071 14.811605 7.906326 -14.394267 -4.356564 17.397188 -41.988083 32.01381 8.983455 -20.275837 18.640173 8.399101 2.0571191 -27.116938 24.633888 34.80402 10.884936 14.81521 2.6369288 21.421234 28.414165 -11.924526 -3.1102822 -4.1796756 4.1743865 25.170967 -7.7460175 -11.201878 24.23995 -23.478153 1.0619026 9.308797 3.0132053 -26.579365 5.8326707 -3.9269109 2.8332174 27.942387 12.340329 26.97304 -14.142498 -28.513208 5.884104 -14.881559 -1.8565371 7.5402284 -3.279581 39.310814 20.351301 -25.96642 -3.002073 15.813946 25.981863 7.7536025 2.417403 -7.3914576 -5.144124 14.230371 19.663412 -4.1101384 0.42429775 -14.76659 7.79131 -18.469519 -3.4726493 3.777432 -12.750289 -7.288223 -1.4265953 7.367327 0.48399568 7.8403096 11.29304 3.803727 9.196233 7.3415103 5.3431134 7.1979804 -0.9360076 5.1316853 10.543832 2.6200063 -6.1717744 9.966753 24.147173 11.446921 2.9919481 -1.9647148 -0.7298592 -0.06697326 10.722438 2.1540246 -3.3734202 -6.4884605 -15.911364 -6.5860944 11.210753 3.6729932 2.443929 0.28737834 -9.79709 -1.8249607 -9.832638 -1.5887693 12.590207 -10.259954 -16.882294 -16.40305 1.2233481 6.125439 3.8744452 7.3909087 5.584186 9.234119 -2.8692026 -3.9713967 1.7826643 16.434973 -5.0996833 -21.222502 -17.298367 -8.360467 -2.8590426 -5.1918387 -1.0374349 5.6606655 0.04682216 3.2639134 -4.9054937 -3.803584 -13.3707075 9.7598095 6.4383163 -8.504367 15.1331835 11.138557 12.023676 7.6046867 -20.786446 -7.6552553 6.309993 -15.3613615 -3.5027268 -10.0113125 -7.381271 -3.7888737 -4.3748956 8.032324 -0.02442794 15.1172905 0.89870167 2.1034117 -9.775312 -0.85371023 1.7526126 20.479279 7.7252426 0.41286904 -4.125311 9.099932 1.648444 -13.596698 -9.601434 -1.8259389 12.836978 12.248645 -17.09461 -12.7690115 -6.8307037 23.913284 8.8050375 -1.1005168 -13.207561 34.03103 -5.618804 -0.48308778 -26.752235 0.03296107 -7.6939125 5.980981 13.093114	Tylosin(1+) is an organic cation that is the conjugate acid of tylosin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tylosin.
13267935	2.680882 3.7413962 -1.1284432 -1.6504874 -1.8848578 -5.5879273 -5.669062 -1.6647432 1.4327377 4.502502 7.4767904 -6.685957 -0.8700838 12.301898 4.398968 1.8743416 8.651799 -0.84559035 -8.613584 6.9477997 -4.5578747 -5.1710443 -3.7690034 -3.3088388 -4.838724 2.2758582 -0.4339223 13.034594 -0.041853033 -2.6567829 2.5981495 1.3816489 1.989157 5.4593244 6.470701 -0.10343796 -0.48754618 3.8352692 -1.8362545 -1.6101435 -5.363628 2.298157 5.9619617 -3.0976295 2.7680857 -4.7824893 5.2934465 -4.359532 -0.13542674 5.7216487 4.5862203 -3.6819963 3.892485 -0.058563054 1.3686064 5.955271 -2.3432102 3.7178147 -2.3374085 -0.11710438 0.8393639 -4.5216255 -3.954945 6.9896426 -1.263613 -3.8694313 1.2032394 3.1987166 1.2954133 -1.0015209 -1.9514965 1.9957318 -1.4467719 0.0242773 2.6195252 -5.8266244 -5.200214 9.929448 6.2302074 5.2376995 -1.5119615 -3.102186 -1.6106637 4.3551197 2.7975445 -5.9655137 1.8752623 -4.948169 11.8646345 -4.4364786 2.4665856 -4.23963 -2.5998828 1.3887669 -0.05094026 3.3453395 -0.42768395 0.9708909 -3.4519358 -1.1447717 1.6482643 -9.438555 -8.470186 -0.048627585 6.4505186 3.5911283 -5.3877935 -7.592325 -2.8724945 5.1346135 -5.9497495 0.7223007 4.048217 -0.34865022 7.886996 -6.1473026 0.45689565 -0.37903592 4.0548973 6.2518287 3.5618668 2.2143803 -3.5802958 -2.1103904 8.164883 -9.715517 7.950513 4.130917 -5.6967854 5.7794375 1.7502158 1.7872301 -9.619262 1.0623012 9.152015 5.056305 3.6830752 1.3447723 5.549421 7.0794935 -6.5070453 -0.08825064 0.17966467 3.4605792 2.6034582 -4.524033 -4.581972 2.854504 -4.9373283 2.5281198 0.6545696 -1.8728374 -7.90419 2.6659536 1.8296533 0.9109473 6.284042 1.6874875 3.75313 -5.3464026 -6.5248966 0.80499464 -5.2855606 -2.7952328 -3.9656656 -3.2408683 8.623702 2.8657756 -2.6481788 -3.1741004 -1.2842165 1.9558396 3.3239937 -0.43709883 -1.0500965 -2.2241821 -0.38254315 6.010869 -3.1407275 3.8049214 0.39389032 3.2448413 -7.2020683 -1.7604724 5.403824 -2.1787448 -2.168285 -0.14656916 1.0137975 3.1366837 5.1746063 2.1595497 4.019557 -3.5833895 -1.2024804 1.5717852 4.4746656 -2.0077233 1.5353318 2.112492 5.5517087 -1.3380398 4.818918 4.4194245 3.6066954 3.4972954 -0.078155294 -0.08436102 1.405761 5.0745234 -1.1793647 1.5964872 -3.129798 -4.039093 3.0316963 2.57071 0.1532729 -0.9918169 -1.1471483 -0.60574585 5.970879 -7.445598 -4.084552 -0.008668214 -0.24989428 -5.7769003 0.5450545 -1.440037 -0.06684543 0.8823937 0.91150117 2.451141 4.214317 -1.0047525 -0.5766486 3.0195785 0.77292097 2.0742955 -0.79754275 -4.676719 -4.136144 -4.758262 -4.517235 1.7057304 -3.3039615 -1.1442074 1.5824504 3.1559916 -1.8294884 -3.1083088 0.9104766 3.7580063 1.2602792 3.2179759 -1.3798201 4.6951666 3.7626338 -5.406823 0.83770704 -0.5770123 -5.2051177 -0.6053593 -4.3470345 0.9938383 -7.5133567 -3.5808535 -0.40899765 -1.2692083 3.3533213 2.1924255 -0.5295499 -3.0166204 -2.5096269 7.8011446 8.850299 -3.189795 0.4169197 0.25823575 -0.9141862 -4.8397284 -9.470125 -6.2381535 -2.3784852 2.9510224 2.501499 -7.374912 -5.4746914 -2.2005327 8.49306 2.7698665 -0.12224227 -1.2088692 10.28237 -0.6522823 -0.22012925 -7.6835933 1.4247241 -3.94358 1.914646 6.0737596	2-hydroxyestradiol 3-methyl ether is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 2 has been replaced by a hydroxy group and the phenolic hydrogen at position 3 has bee replaced by a methyl group. It has a role as a human urinary metabolite. It is a 2-hydroxy steroid, a 17beta-hydroxy steroid, a C19-steroid and an aromatic ether. It derives from a 17beta-estradiol.
13926	-1.4499757 5.5625253 -2.3965938 -2.457178 0.9760541 -5.2690945 -7.367288 3.502385 -3.9440227 2.5765023 5.028121 -4.6047015 -0.073035024 7.5752172 3.5522354 -3.7051387 2.2125456 0.95375746 -7.884979 3.3063793 -3.7900324 -0.6026548 -0.25560877 -3.9540882 0.30596682 -1.6538087 -2.0909529 4.4710116 -1.3431993 -3.701995 -2.0724893 -0.482654 2.6641002 2.1639025 0.16480447 3.867913 2.4416277 1.26174 1.007968 -1.0565156 -1.5746708 3.1368175 1.6527871 -3.0440207 -2.2077386 -1.9001386 7.305212 -3.2462068 -0.5147259 1.8731371 5.979457 0.54161966 2.4490824 3.0293493 -3.2537837 -0.9270142 -3.102764 -5.519106 -5.2268505 0.23477784 -0.5335273 0.2814927 -0.6317026 1.1643273 -1.0951632 2.4802704 -1.9169422 0.9785262 -1.7165823 2.702901 -0.3260202 1.5548835 -1.8035927 0.50485283 -1.5845606 -1.0046726 -3.3028214 6.716807 3.959172 6.032573 2.0430791 -3.3864145 2.7533965 0.013887867 -3.388571 -0.3169577 1.7620972 -2.5899136 5.8913264 -2.0478837 -1.6964908 -7.512089 -0.2062229 0.20330743 0.7350946 0.6913088 -1.283546 -0.102169506 -5.4149528 0.1479885 -4.0891533 -3.4511776 -3.776031 -2.2959585 3.6038136 1.2073041 1.2818594 -3.7663038 1.9442205 -0.07785198 -2.5857208 -3.804974 -4.226577 -2.64805 6.577123 -4.084571 3.2523003 0.9886387 1.5628419 5.4876275 1.7223437 -0.9802478 -5.4315763 -1.6104642 8.108746 -5.22587 3.7393987 4.353712 0.03207443 0.44028857 4.5219193 1.2202498 -6.2208395 1.382265 6.520896 3.357218 -2.540813 -5.6236753 -0.9577926 5.1245594 -1.4662981 -0.891714 -0.7168605 5.2506304 8.978299 -3.268951 -0.7802028 1.0819896 -5.911991 0.18455452 9.372764 -4.826559 -11.239621 1.8020432 -2.4405947 -0.63184184 1.8031917 -0.6464985 0.43938583 -8.44381 0.22688355 -0.5410579 -3.7730663 -2.6758332 5.785951 -2.221933 9.021815 3.0595648 -1.882072 -3.0804107 -0.50971437 -1.8472288 6.2703485 -1.010252 3.324483 -3.249586 3.5367599 -1.8433714 -4.477879 0.6029285 6.7642474 -0.755169 -4.461897 -1.2999989 3.092387 0.7185831 -6.3578587 3.3598683 -2.0219064 -0.9655955 7.4850907 -3.008662 -1.4644437 -2.4737558 -4.892561 -2.608315 2.6695561 -0.31440276 -1.926626 -1.3740801 1.5585713 -8.721043 0.5229562 2.7817883 0.3571962 1.7337983 0.7569541 -2.2418344 7.018348 2.2443075 -1.3653486 7.6413813 2.4086933 3.4712398 4.497285 2.2518568 -2.054783 3.7521005 -2.3224974 -3.414187 1.6857448 -9.925598 -4.961569 -4.411683 -6.475358 0.7014485 7.7301435 -3.5885491 1.9495677 -4.016467 1.5522332 8.214377 3.5029535 -1.596283 -3.3377104 -0.61258173 -2.4410963 0.31715497 1.5447214 -1.321151 0.33190334 -6.358608 -4.7968407 0.12455329 -0.74942017 -2.1871595 4.1531153 -0.087929256 -4.403666 2.1250033 1.628054 4.854991 4.7616262 -1.5834925 -3.5126855 0.48504898 4.019952 -3.8495855 0.489516 -7.29526 -1.3542135 -2.068956 -6.7079973 5.197497 -6.2511735 -1.1265914 -3.8953466 0.90939546 0.45401162 5.425139 2.9715204 -1.6457994 1.7227628 7.3591914 9.855305 -3.3216193 4.292466 4.4201007 0.08720018 -1.3959107 -5.6554413 -7.277684 -3.6748326 7.1887913 2.1799963 -1.7490709 4.5003653 -1.0209914 3.9945686 -0.49406394 0.64349306 1.5718768 5.251751 -2.3629982 2.6430311 -2.7588305 1.0757443 0.85625666 -0.7493566 3.1926918	Bentranil is a benzoxazine that is 4H-3,1-benzoxazin-4-one substituted by a phenyl group at position 2. It is a postemergence herbicide used for the control of annual weeds in cereal crops, maize, and rice. It has a role as a herbicide.
66762	0.06794083 3.766965 -1.8506407 -1.6425219 2.3604052 -1.4362946 -4.7375646 3.0834112 0.2575144 2.1047618 2.0325828 -4.185164 0.5273379 5.296568 1.1131471 -1.5263827 0.84374464 -0.32332397 -7.254957 1.068318 -1.7764353 -1.5848343 -2.6766984 -1.7984387 -1.5631527 0.35468435 -1.5799836 3.1615605 -0.69083893 -2.4781327 1.510065 1.0292696 1.9700493 2.7952132 2.5551069 1.3920374 -0.11234531 2.2786028 1.2353047 -2.2439134 -0.8001754 0.66953737 -0.6831547 -1.9088935 -3.4555473 -0.7336686 2.0861082 -0.09149094 1.1090035 1.9246783 1.0305924 -1.242497 1.4734669 1.9878072 -0.061598614 -1.0074596 0.78398126 -2.9946651 -2.3406684 -2.9891734 -1.4229021 -0.26393968 2.1767423 1.042991 -1.9742198 -0.22571939 -0.8947538 1.3332267 -1.3653781 2.5170588 0.21304154 0.60787016 -3.7217033 -1.6616716 -1.1429539 1.602822 -2.1771595 2.803164 3.2842512 3.5586505 -0.12109483 -0.8360172 1.3721801 1.909939 -1.0845667 1.173755 1.8163813 0.2766587 3.0506418 -2.4047964 -3.054138 -1.1917145 0.021254137 -0.8100031 -0.7629074 0.3435939 0.46985644 0.29020232 -0.7861171 0.4547273 0.11275406 -1.6617479 -2.2593021 -0.21395607 1.3429447 -0.39622402 2.8613102 -1.0248044 1.2188648 1.0337672 -2.218827 -0.7382752 -2.6547782 -2.6771429 4.1800933 -1.8130004 3.0342965 0.942943 2.297182 3.34649 2.7120624 -0.8025261 -4.7969627 0.2163336 2.9876447 -2.774228 5.781815 0.91112864 0.07802582 2.839306 3.2775574 0.5497899 -3.4281762 2.3065264 5.183465 1.0917993 -0.31852782 -0.53896976 4.372276 4.3896937 -0.37530813 -1.4853812 -0.68700373 2.7390518 3.1007364 -3.4593534 -2.0767741 3.8468764 -6.861939 0.73251027 4.0152173 0.05955912 -6.154904 -0.13133891 -2.0733545 0.41364223 4.0992827 2.0186126 1.807093 -3.6825197 -0.27431643 -0.8975097 -4.0291853 -2.5602558 2.2596529 -3.4225001 4.8265586 2.483788 0.90869635 -0.20178646 -0.2007179 -1.5039359 4.1821694 -1.852935 1.696074 -1.524146 1.8086863 -0.04423681 0.3552237 -0.64637905 1.5478277 -1.1689417 0.5836049 -3.0739355 4.664049 -0.072044656 -1.6059155 1.0288929 0.4237869 -0.5877703 5.9793167 0.4765417 -1.4346578 -0.8694608 -2.264728 -0.7016774 -2.8322637 -2.0682683 0.2000306 -1.8381627 1.3468666 -3.690322 1.9151139 1.7068652 0.10009063 1.5269736 -0.06512948 -1.7368231 4.3981557 1.7954534 -0.6336561 4.3356915 2.1726048 3.5167272 0.99137634 2.6312752 0.586589 3.7661588 -0.83084035 -1.1987951 0.4758421 -6.643933 -3.0383666 0.6892487 -4.6529145 -1.646718 2.2267518 -4.2648168 0.8846017 -2.8593512 -1.0516486 3.750583 -0.6601639 -2.038234 -0.13468741 2.2816105 2.0197675 -0.42665187 2.3644304 0.43343672 1.3968254 -2.7201142 -1.5088205 0.17888436 0.8453287 -0.86775875 2.0550508 0.1999368 0.514009 0.33890975 0.9703402 1.4782733 1.9326102 0.14523882 -0.8765961 1.3372428 1.1848415 -4.652845 0.20785654 -3.390678 -0.5975003 -1.7744411 -2.3522727 2.365886 -0.6644325 -0.00888969 -0.23358633 1.4718567 -0.77362025 2.033908 -0.46410978 2.252956 2.0739543 1.4311895 4.7351027 -3.1233714 2.5790694 -0.20680872 -0.4756758 0.21232274 -0.37769422 -3.2049382 -0.74664116 1.4926788 1.8058176 -3.2256777 1.6716795 0.20053351 0.30796754 -2.8366044 1.6934096 0.003942512 2.045294 -1.7447026 0.09522945 -3.2779913 0.552776 2.509519 -1.8967644 0.5889045	4-amino-5-aminomethyl-2-methylpyrimidine is an aminopyrimidine compound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively. It is a conjugate base of a 4-amino-5-ammoniomethyl-2-methylpyrimidine.
91828273	2.107072 3.0642543 1.8261863 -2.7905447 -3.6598558 -4.5902824 -0.54632527 1.8556427 -3.11655 3.6120527 4.1246443 -2.2538624 1.8651055 -2.1257067 -0.8255248 -3.1374104 0.7220655 1.0802062 -3.1269772 2.0536406 -2.6186845 -4.1185036 -2.1139584 -4.7617693 -2.3967674 2.5735435 2.7917657 4.5276775 -2.108318 -4.0631247 -3.2023175 -4.5592203 -0.16457632 2.3704805 3.673783 3.0940428 -0.2796487 3.968358 0.6250193 6.92693 -1.9031509 -1.6685898 0.9282008 0.49951628 -3.0917263 2.4377217 0.4534131 -0.35109937 -3.3544607 0.024962395 5.7396917 1.4006113 2.8147461 3.9429898 2.9998994 -0.23408593 0.6706879 -1.0863531 -0.36813062 -0.5364636 1.1309183 -2.5228233 -1.1873963 2.2428856 -1.3314607 1.8158345 2.3141637 0.4491861 2.2122138 -2.9147425 3.1608224 2.1622715 -3.740571 -1.4447095 -2.415542 -1.1052932 -3.1442573 0.21582249 0.23271993 1.2925029 -2.3445957 -3.9941273 -0.3044181 2.0721598 2.2004402 -1.4283457 -2.0734715 2.5351756 0.7037202 -0.80615515 -0.24251676 2.0993116 1.2939332 1.976874 -2.7381485 0.8588565 1.367258 -1.4943571 -2.285715 -0.57442176 2.7189672 -1.1749744 -2.6288319 -2.5836425 -3.7096887 -0.73646426 -1.4517748 -1.8128805 1.3993821 3.2926016 -1.0376499 -0.5625949 -4.590873 -0.35002503 0.9606638 1.0279075 0.40184888 1.3920337 2.1523771 2.5923324 3.999752 -2.005231 -0.30353975 -1.4591477 1.5974487 -4.6292257 4.1415696 5.214771 -0.7344157 2.0804365 3.938373 -1.931105 -3.3914504 1.4608825 2.4109674 0.550258 1.4664716 -1.0005616 6.74234 0.7333547 0.5360097 -0.12926808 -0.19377919 4.204311 4.8697376 -6.0078583 -0.43479702 3.5311208 0.47916186 0.074837506 -0.35579336 -0.07042607 -4.0543528 -1.8806422 0.7827641 1.0184568 3.0965567 2.0038178 4.056393 -0.6265464 -6.6388707 2.9948556 -0.009863857 -3.0383265 1.6962211 -3.9098024 2.9161232 3.5629857 -3.5164835 1.8720692 -0.78275526 2.3753383 1.4540534 1.1267992 0.8411344 -0.072561964 4.286857 3.236993 0.061697923 -3.4866357 3.273266 -0.07214798 -3.3531356 0.8601349 1.033773 -0.56909287 -4.109592 1.0116423 1.1150362 2.4962962 3.823322 5.003806 1.7859144 -0.6132172 -2.6297364 2.5967073 3.675239 1.7863714 0.99045855 -1.1173022 -4.2382255 -0.6533736 1.4562585 2.835897 -0.23255306 -2.1331127 2.7150693 -0.15312038 2.8340652 1.5846864 -0.14046071 0.324686 2.1595423 -1.9693754 4.2310405 -1.9179547 -3.1908894 -3.9209788 2.8539748 0.42146578 0.17566472 3.9857888 -3.6998796 2.3012335 -6.43223 1.1052995 -0.36688074 0.74594337 -3.4157069 0.9394875 1.5438327 1.8351429 -2.300776 -2.233715 1.9065481 -0.5110683 3.8350203 -2.7698436 -2.1497564 -1.2538087 1.8115464 -0.12211404 -1.1156471 -1.4675161 1.1877589 -1.9983666 -0.6814132 1.9476467 -2.4759223 1.7976005 4.9906597 1.8250875 -1.6053066 1.2903976 -0.19156516 -0.630387 4.564021 -1.6548392 -0.9516163 -3.2534287 2.0368898 -4.3143783 -0.4667331 -2.2714722 -0.9791929 1.4127584 1.923638 -0.19305395 3.4506612 -2.5845559 -2.5037014 1.9547777 3.8734148 4.410966 0.96024096 1.539705 1.079735 -0.7119479 -1.3300772 -1.8856014 -3.030665 2.1726036 -1.3134949 -1.507986 2.20794 1.0417292 1.1259817 -0.32073924 1.5075626 0.9413064 6.3983226 0.5635821 1.529052 -1.1790252 0.7147676 -1.6096905 0.4042965 0.4251334 3.7690418 1.5584779	(4Z)-2-oxohept-4-enedioate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (4Z)-2-oxohept-4-enedioic acid; major species at pH 7.3. It is a conjugate base of a (4Z)-2-oxohept-4-enedioic acid. It is a tautomer of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate.
6436223	-2.3543625 9.661763 -5.5421076 -2.8927422 -10.739618 -13.699495 -10.128067 -3.6258194 5.1673737 8.80982 3.8128192 -8.81728 -4.1912374 23.812151 6.676872 0.5994295 8.470378 -5.3853993 -25.212309 13.60313 -10.418049 -18.736654 -10.675525 -3.1538398 -10.8727045 3.5398235 -1.0193831 18.714571 -0.32574713 -11.0080385 5.6088467 -7.3173213 -1.9460303 12.267463 18.88025 4.180348 -2.960348 8.213457 -7.8847 -0.58758485 -5.5936484 8.954766 5.958284 -7.841661 -0.5070131 -12.072474 4.059797 -2.3606834 0.84119046 15.901345 13.2469 -8.169192 10.097052 -0.16377878 8.326268 5.8603377 -1.343457 5.146682 -4.6746535 -1.4385877 4.5546584 -11.163267 -2.3224537 17.023396 -5.100164 -3.9102104 6.3518085 13.28734 -0.5852937 -6.2948995 -2.5700877 7.906138 -14.651369 -1.9184434 2.692325 -5.562362 -12.484689 16.111637 6.3917785 14.452122 -8.038073 -1.0187953 3.9143062 8.539036 5.1849556 -10.024235 7.304329 -7.418155 20.11709 -7.7303705 -4.496515 -1.5370153 1.6250643 1.8903937 -3.4927933 9.370471 2.6518722 7.509539 -2.7733145 -4.709664 4.889484 -12.63267 -12.041835 -1.4845512 11.682047 2.5366337 -2.0881264 -6.768835 -4.045766 4.4134326 -7.010167 -3.0294695 -5.715802 -3.772847 14.364776 -6.4203815 0.87059236 3.7908473 9.449014 6.314282 4.9896207 3.5956037 -7.1497445 -0.96102977 9.4994545 -21.148905 18.603186 8.15185 -10.702356 9.823633 9.702165 5.7012267 -18.150625 8.398562 19.975939 3.664754 2.8523028 4.666675 14.307119 15.572465 -6.835164 -1.8465352 -8.576959 2.7813463 11.69233 -12.813803 -6.5620217 8.134811 -10.740448 -0.29135674 1.2580683 -3.3236277 -22.240786 8.967975 2.4048262 -1.0481719 12.926259 7.797296 9.005586 -10.911565 -11.344567 2.6999927 -5.8653564 -5.163713 2.8851585 -1.1710559 19.348867 9.457686 -12.371427 -2.9047291 4.2518663 13.188373 4.5937157 2.41792 -4.618072 -4.4920554 7.7439446 14.896377 -3.681402 -1.4852321 -2.5785632 3.0251746 -11.361518 -2.3762271 3.8853083 -6.560869 -10.226122 6.4466887 4.5523415 4.816053 6.7827554 6.367419 2.6031954 -1.3472875 5.0846677 -1.0974369 6.995601 -1.1316597 5.0172014 4.8163505 2.7828028 -2.5294323 5.164594 13.981415 3.8552425 3.292325 2.7120101 -6.1529665 6.452921 5.2322736 5.6776476 -0.04238219 -3.3779943 -3.9872034 -3.5830123 6.3321133 -0.7671348 4.495565 1.4500873 -6.3298573 1.0176238 -10.229359 -2.1732152 5.8082438 -10.277276 -7.9757037 -3.5789888 2.7434163 -0.35800216 1.9406053 7.145098 8.875762 6.3708 -6.5023317 5.1148787 -2.382167 5.092232 -0.2238383 -7.743694 -11.616089 -7.7432446 -0.91885626 -4.1824903 0.7583153 3.3609045 -2.8795025 -0.03053832 -2.656958 -5.998493 -11.624752 5.4148855 4.7629623 -1.2722113 8.26329 5.2214847 4.7426906 5.3764086 -5.9677744 -1.0920295 4.7003264 -10.00969 -0.16190124 -9.10577 -0.07117438 -5.7389374 -0.16481344 5.1941023 -1.8064362 3.1750274 1.7578627 2.1625254 -6.0988755 -5.5202193 3.04551 11.225295 -1.6149335 4.468108 3.1804142 3.7447498 -0.89740855 -13.462278 -1.468064 -2.8007104 12.73342 10.007025 -9.243818 -11.294363 0.9039765 10.228929 5.0964622 -0.2875403 -4.9227667 21.324091 -9.261455 -5.6140585 -20.279934 0.06195727 -5.1590247 -1.4652959 10.284086	Bafilomycin A1 is the most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus. It has a role as a toxin, a fungicide, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, a bacterial metabolite, a potassium ionophore, an autophagy inhibitor and an apoptosis inducer. It is a member of oxanes, a macrolide antibiotic and a cyclic hemiketal.
134160289	3.9175425 15.097105 6.147406 -17.789234 5.693476 -22.045113 -8.971722 14.5343485 -9.5307045 8.654232 12.338806 -21.84061 -1.2939885 -2.9648526 -1.3870885 -10.922713 -2.269554 9.107032 -31.231594 3.6774895 -17.651499 -14.650565 -3.8200765 -32.845207 -8.950219 18.77016 2.5680838 20.159634 -12.948833 -16.842752 2.3101218 -12.434347 -0.31339362 16.333975 19.578056 14.06545 -11.669434 34.403313 -5.503361 17.039772 -12.747102 -17.396133 -0.4116856 -5.541344 -24.237291 -2.1830113 -4.049505 9.554161 -3.3054302 24.060673 20.703474 8.20161 16.29308 12.791788 15.9073 -15.166766 3.3209624 -0.8576355 -2.2145844 -6.0169964 -3.1917956 -26.823164 4.5350456 29.709616 11.022828 2.5212038 -1.0032358 -2.0526047 5.2220683 -5.406055 -1.3368686 0.03395681 -14.495544 16.174059 -5.901717 -1.9129773 -9.659397 18.024143 2.1616695 7.394479 -18.246902 -9.18636 0.6540974 15.689516 6.082917 -3.4555385 13.924735 8.027168 31.316399 -13.672028 5.122611 10.253255 11.27151 -0.58780324 3.2990322 -2.6869156 6.2529964 0.91409636 7.8486834 15.590376 14.0248 10.140339 -17.161066 -3.9591093 -13.205247 11.540043 3.6384706 3.4766538 8.464029 21.001024 -12.805158 10.953771 -17.954052 -5.003604 11.299957 -8.087725 -3.203089 11.045176 17.404163 24.80171 27.851349 9.942793 -23.844107 -3.4092174 13.435878 -40.242958 21.622824 28.913385 -0.4011774 15.5917 27.100775 -11.543214 -14.542749 16.101995 25.519962 -3.126542 9.369194 2.7708387 34.290386 3.260742 -18.644117 2.644227 3.0200896 13.812559 36.81978 -37.580166 -13.623142 28.568026 -24.205061 5.636949 16.065228 -1.5552337 -21.966818 8.718535 -13.054999 11.292734 20.995535 26.014332 39.520615 -6.5722656 -29.18706 4.484944 -17.263414 -18.440342 20.558233 2.0347142 29.001427 22.40308 -13.957371 15.272825 11.66009 23.14947 2.0172858 -0.28182328 -5.71043 -3.0338101 37.302074 16.943056 -33.16998 -31.89795 2.6776583 3.5191877 -17.350712 4.424824 18.756168 9.620168 -4.7272296 -0.7316916 11.933071 19.825378 11.168878 28.117294 -6.5187426 -1.2341079 -2.451481 4.606171 2.6843538 17.480656 11.617601 2.9664192 -15.588731 -6.336302 10.192503 13.683717 6.4493504 -17.817318 0.55399334 1.3736451 2.2998714 5.915771 -6.5173674 -1.2344817 9.191528 -19.710352 -0.7317363 3.5804467 -19.622646 -2.5649364 21.245867 -12.231754 -7.1689696 8.501306 -13.269152 12.3398 -43.182 1.5777167 -12.256639 1.5941257 -14.057911 17.432514 0.23828767 7.8772197 -11.210696 -9.94339 0.86562914 0.8289295 28.10245 1.9103549 -13.73003 0.54688454 -3.049624 -10.213403 6.145108 -6.26703 12.734712 7.114462 6.95673 -10.135194 -11.244899 16.751575 15.028735 2.269991 -3.2779007 6.9174247 3.6696932 -3.0590258 14.567405 -23.647469 -17.56055 -9.573844 1.1548417 -15.518393 -2.6366723 -8.777767 11.1023445 -3.121397 2.8052917 -11.945424 20.858072 -6.5427995 -10.352681 -8.819405 3.1189563 7.8369126 13.235548 28.398485 -9.684751 -10.864825 18.047895 -6.037142 -12.434787 -7.42733 -7.4330974 -2.2230442 26.077087 5.234808 3.0828233 -3.5292144 21.150686 13.147638 21.289253 4.0192504 23.723223 -2.916342 10.064359 -23.252218 11.11858 -2.6453528 13.239449 15.413483	1-O-[6-O-(3-phenylpropanoyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having an 6-O-(3-phenylpropanoyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.
16888	-3.7400575 11.461464 -8.847555 -4.326621 6.9047465 -22.593937 -17.096664 7.668134 -11.983614 14.446428 18.595837 -18.833164 -0.3982292 16.71916 18.414116 -10.01601 1.9832243 1.2281975 -23.744087 9.8301115 -18.073114 -9.091041 1.485295 -12.687561 5.1992197 -0.94707334 -4.084461 13.660979 -9.600515 -13.589381 -6.620117 -3.1549015 0.8824014 12.381628 -1.8665442 12.757107 0.3028644 12.958878 0.532382 -3.0767384 -5.739021 1.2207537 8.174159 -8.182228 -6.511099 -2.7211056 20.172602 -11.313347 -7.608844 16.078947 15.884263 4.382414 15.756547 11.114448 -3.2525873 3.63843 -12.665245 -7.781918 -11.7000885 -2.8087602 7.4117813 -4.5711184 -2.6502576 0.3025575 -6.4139557 5.1648026 2.4997795 1.1941124 -2.775229 7.124079 4.2831326 -3.5411463 -4.404491 3.9531584 -5.7404137 -8.480877 -9.544444 16.553082 21.318901 16.319418 11.015877 -9.318791 0.20852235 4.089158 -0.6862341 -4.472737 -0.36969918 -0.0021046102 17.7624 -3.6498165 2.0999112 -11.474169 -5.426487 -0.07227071 4.0335016 4.2706876 9.256004 -4.8836336 -13.837667 3.576312 -14.8625765 -6.6559052 -16.433573 -0.4197332 8.767011 1.7942715 -1.9575953 -11.651598 5.3653617 6.318136 -23.062973 -5.111505 -8.5024805 -7.857764 10.9831705 -1.1233793 9.715976 6.5035625 -3.1684353 21.362745 12.124059 -4.851447 -13.404285 -11.7957945 22.351763 -13.373058 15.226458 10.466077 0.11672492 8.887229 16.204174 -3.0702226 -13.845476 6.6137133 10.547283 7.948749 2.6099849 -14.845121 3.3572772 9.500632 -11.48285 -1.7368895 0.14975846 2.7067645 25.709005 -9.447889 -6.778288 4.3338118 -11.375357 2.1104922 23.328108 -21.394278 -17.817911 -0.25535268 -8.67498 -1.5868095 9.708727 -2.0049026 4.2417283 -9.684585 -0.1848281 -2.1393971 -15.064181 0.61578065 17.382748 -5.6798935 20.906313 7.984039 -13.566946 -7.9255323 8.485384 2.87633 15.832703 -0.038603127 8.314387 -4.036933 18.256718 6.078955 -15.552649 0.58174956 13.919255 10.936188 -14.896318 -5.936107 9.707695 4.967942 -17.404825 12.654255 -1.0740616 2.031434 16.635092 2.5652988 2.0175753 2.3369355 -10.773751 -9.3646965 13.211139 4.45647 -2.9540396 -2.0117965 -3.1812036 -32.321045 6.8307753 8.531256 2.782677 6.273431 1.3635416 -3.9988115 12.529007 13.009365 -11.841138 21.586946 6.805547 3.1394274 13.835178 2.2955475 -5.364321 3.7794962 -5.7365294 -12.16471 -0.5503367 -19.851862 -18.851166 -3.9291687 -12.6214485 -4.1493607 16.314203 -2.7150128 10.592054 -6.357996 7.2781687 27.658245 5.4374747 -6.6623683 -3.7896333 4.7850075 -0.5024672 1.2916868 -1.3939267 -5.7655854 0.15892169 -9.546212 -6.4741445 4.234274 -10.1823015 -5.8869123 16.491165 -4.4121523 -13.747494 4.214029 2.5211565 17.394602 12.379408 0.8501402 -12.827969 -2.9988263 9.136701 -5.599912 0.21643922 -16.766232 3.3102741 -7.886919 -8.626175 9.098752 -13.558702 -5.9659553 -2.08763 2.6078353 2.2703135 16.269533 5.0042386 -6.1585417 0.8128079 21.647163 26.4331 -11.626405 6.50741 10.415206 10.878664 -5.681255 -18.880745 -16.582483 -7.10113 21.864641 20.520164 -9.35697 16.070124 -3.6752534 16.018581 2.6814318 8.923806 0.047761172 16.9306 -6.4802756 4.7822437 -8.444086 7.1856904 3.0945475 7.032707 10.414822	Fast green FCF(1+) is an iminium ion that is the free acid form of Fast green FCF. It is a conjugate acid of a Fast green FCF(2-).
23976	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Chromium atom is a chromium group element atom that has atomic number 24. It has a role as a micronutrient. It is a chromium group element atom and a metal allergen.
69435	-0.83039457 1.980311 -1.0709283 -1.6869744 -2.184423 -3.8983247 -0.29681242 0.38477176 -1.0675873 -0.23617178 1.3452518 -3.766831 0.05786361 -0.22065936 -0.97977465 -0.5925708 -1.0725092 -1.096656 -4.689698 2.1726973 -2.6989932 -3.0420086 -0.957158 -2.1453297 -1.7777629 0.603168 0.26081234 1.1698989 -0.7823563 -2.003853 0.78174245 -1.2114552 0.3619758 2.7062066 2.1478946 2.067293 -1.3111844 1.1817479 -0.08666377 2.7825272 -1.284787 0.5347703 -1.3902137 -1.1070455 -2.4844337 0.4134934 0.06352878 0.93793803 -1.2312353 2.0999298 2.3612735 0.95496184 -0.5858523 1.3920679 1.1712074 0.80048543 1.3665617 1.0691159 -0.039412025 -2.1179013 -0.7024665 -2.9354153 2.5540257 3.4110954 -2.3459735 1.4045585 2.7355099 1.733321 -1.0915277 0.8084817 0.76499534 2.7647324 -2.5387993 -1.2440729 -1.1381848 -0.58274746 -1.7946357 0.88945717 0.30526638 2.8904357 -2.2868464 -0.8619015 -0.50938565 2.3521004 1.4433019 -2.5885508 -0.1326907 1.0281447 2.8076644 -0.06607123 -1.0742823 -1.6275212 -0.814479 1.5181913 -0.5277527 2.2862155 0.20372187 0.36293584 -2.0387673 0.21714485 1.8550366 -0.22657683 -1.2534798 -1.3860439 0.5127559 -1.5443909 -1.9627571 1.3078612 -1.1752421 0.07387933 -0.28464997 -2.671955 -2.021931 0.056349315 0.93085444 -0.64275706 0.50576586 2.1132915 1.3063588 1.9808745 -0.23005086 0.4881521 -2.490524 0.17139398 0.17961895 -1.273685 3.1052332 3.2202363 -1.4915742 -0.8214336 2.6725862 0.9456426 -2.3352845 0.9065273 3.034718 -0.68754154 -1.038912 0.4316908 4.7616835 -0.32872766 -0.5367837 -0.40101588 -0.6162816 1.6779664 3.552233 -4.0190134 -1.2681121 1.5989816 -0.8266394 0.089490585 0.20987536 -0.7579587 -3.485071 1.6867967 0.944887 0.62880397 2.7127361 1.68183 1.3966608 -1.4691316 -1.5636247 0.13716877 -0.29456425 -1.8765562 0.18282141 -1.9431906 4.3024583 1.4014549 -0.6245512 -0.4598269 -1.2617042 2.452269 1.1919875 0.26661763 -1.1953273 -0.62634784 4.308073 2.888425 -2.5702734 -3.603168 0.7535218 -1.3971834 -3.0408006 0.6604369 2.5955722 1.4036682 -0.89844495 -0.04329908 1.9483838 1.6595033 2.2051985 2.0716786 1.2749345 -2.2777686 0.06751384 0.20381126 1.8911704 1.0194536 0.3470023 -1.0642778 -1.1676989 0.76072884 0.8764588 1.2608765 0.1896603 -0.42541617 1.6625518 0.028621264 1.886842 0.82476324 2.038982 -0.33489645 -0.6190785 1.1629806 1.0536659 1.5447001 -1.7458657 0.34728408 2.0248172 0.044372216 -0.87300575 0.037465405 -1.2311258 1.5420649 -3.734294 -0.099942595 -2.1239169 1.2885752 -2.1672697 2.119341 0.4931731 2.6347127 -1.966756 -0.67135155 1.6032817 -0.12735808 0.7552968 -0.24932218 -1.0132785 -1.1525161 -0.89176726 0.68361735 0.39378476 0.31338584 1.1746012 -1.4282258 -1.3980526 -1.0618653 -1.8804258 -0.30650163 2.4339755 0.6982217 -0.8836417 1.8885839 -0.6008326 0.3841045 1.2979095 -1.2162172 0.6758609 1.1807165 -0.15079224 -1.6663402 -0.43974626 0.5113374 0.6757975 0.7495998 2.480689 0.5265793 1.9455268 -1.6848372 0.040915966 -0.46415344 -0.2597395 0.51890236 2.8044333 0.5099635 0.07211678 -0.5371747 -0.7735863 -0.86991066 -1.334417 -0.24418357 0.6085949 1.3915474 2.5422404 -1.0612416 -0.48974472 1.0676044 1.2791685 -0.30479372 3.594352 -1.6487828 2.1682382 -3.033121 -1.7345936 -3.4755802 -1.1711832 -0.19102637 1.4742403 0.9282702	D-threonine is an optically active form of threonine having D-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a threonine and a D-alpha-amino acid. It is a conjugate base of a D-threoninium. It is a conjugate acid of a D-threoninate. It is an enantiomer of a L-threonine. It is a tautomer of a D-threonine zwitterion.
122196	-3.5348868 2.2889216 -0.6565708 -8.736051 0.6232655 -12.433159 -2.582811 5.0399127 -2.5494995 -0.333792 8.153938 -10.831397 -1.1665246 9.664555 6.348757 -4.597946 0.7110898 -0.9005876 -15.971859 11.0651455 -9.771368 -8.897115 -5.17113 -8.77381 1.4495864 0.93929017 -0.9679987 6.0465584 -4.1606545 -2.2916884 1.481456 -2.010046 4.4636145 3.3326917 -0.5313281 6.146306 -0.07606324 4.6192694 0.8168347 1.5044014 -4.929723 -1.0319504 -2.174368 -4.3932467 1.8326161 -0.80069876 8.818012 -5.3024154 -3.3782396 9.3194 8.67953 3.8106205 4.0173464 8.743132 0.12977538 3.7401278 -3.115927 -0.3972 -4.771523 -2.750579 -1.324063 -3.51266 -1.060918 2.25292 -4.9507585 5.055143 3.1272118 -0.99237806 -1.5316329 6.9897237 4.7817245 -1.2352034 -4.9902077 -1.2849123 -8.189252 -4.5787234 -5.5924745 7.577766 9.542409 9.80603 -2.648091 -3.2272964 -1.2078282 -0.9119258 4.2428117 -2.7770689 -0.43283698 2.5689147 10.005568 0.9421447 -3.4279149 -4.630967 -4.207185 2.667388 1.5205694 3.631774 6.206324 -0.3007643 -6.7047777 4.4805646 3.683456 -3.7342288 -9.326074 -3.2779937 0.31558868 -0.9215183 -0.29552573 -3.0743217 2.120331 0.91536134 -5.5691857 -2.8882 -4.07041 1.0190684 4.8113 -3.048519 5.1667624 3.329062 2.1220653 8.591869 5.529101 -2.2533185 -8.637531 -2.6143277 7.788716 -6.4656405 7.9022484 5.562652 -4.0434117 -1.5355167 8.894049 0.7172515 -10.317761 6.5598807 11.514288 6.2403045 -0.33693916 -6.8623824 8.3473835 3.9091778 -5.7976823 -0.44718522 -2.1307912 2.8790584 15.640852 -12.647651 -2.0953004 4.4617424 -4.788304 2.1087952 8.533323 -4.9225945 -10.660282 0.24505478 -2.5317802 3.3544173 11.363962 1.2785556 -1.0464265 -3.7423863 -2.6105633 0.5798714 -5.682049 -2.8293283 8.064103 -7.8809023 13.877596 4.384389 -2.0495596 -3.300297 2.5050974 2.6344168 9.524456 -4.90169 1.1517844 -2.23291 11.662181 2.600721 -9.093492 -2.429945 5.990169 1.5784062 -7.372103 -1.393438 6.097233 0.7467612 -5.314745 6.913076 1.7476759 1.5266683 7.604539 1.1950231 2.5892155 -1.0447552 -7.364347 -4.4377837 1.2429246 -0.3754441 -0.6580136 -3.558336 -3.7176464 -13.326977 5.215321 2.8370261 -1.6771636 -0.8381587 -2.1648033 0.8772458 3.977102 5.33122 -3.364881 7.261401 1.1039252 6.786733 6.5720434 0.8610425 -6.2352223 4.4109674 0.2641043 -1.2048348 1.9817193 -3.7967703 -10.605911 3.4958482 -9.267702 -3.6343408 7.075684 -0.32096136 2.127838 -1.6053587 2.4423583 13.983064 -0.2005031 -4.1634 -0.564219 -0.42871666 0.49353933 1.1521009 -3.2892525 0.9345486 1.8716127 -4.546866 -3.1097598 -1.2125967 4.4997244 -1.7174424 5.145655 -2.3618958 -6.841117 1.9112301 -0.4769757 9.9852915 6.3811336 1.286045 -10.804373 -2.1181378 4.5571413 -10.338304 8.1088915 -3.9969764 -2.812983 -7.030534 3.1024137 1.4394618 -4.045806 -1.1076957 3.6272738 4.114132 3.5494452 3.4568803 4.659059 -2.8252437 0.94767046 11.55753 15.112994 -4.3981194 2.2656574 2.2785003 1.6647495 -1.4843198 -10.572367 -7.740031 -10.162706 7.857864 11.598016 -5.9897738 7.406037 1.5002187 8.569945 -0.27271438 8.586379 -3.9292283 9.286211 -5.8119516 0.76472366 -6.284459 0.00200166 1.1599873 7.3061914 5.6154666	3,3',5-triiodo-L-thyronine sulfate is an O-sulfoamino acid and an aryl sulfate. It has a role as a human metabolite. It derives from a 3,3',5-triiodo-L-thyronine.
21707971	3.0982287 3.4450042 1.9711727 -8.236964 1.7396042 -6.171233 -2.015378 7.323555 -6.2054043 3.776399 5.6442704 -10.440068 1.2008003 -4.610338 -3.2396436 -4.9257784 -3.9690638 5.9068866 -9.289023 -1.2713048 -7.8201036 -5.5049787 -0.41184798 -15.758211 -2.6793122 9.73413 1.2861515 8.34272 -6.531733 -5.608933 0.81611675 -6.6150856 -0.6763977 6.070199 7.0016046 6.4453874 -6.437888 15.640906 -3.2547228 10.310486 -3.345513 -11.340934 -0.27045998 -1.6355057 -10.702475 0.04869079 -3.5607767 3.5815318 -1.410523 7.42145 8.612326 4.4092875 6.3100986 6.879935 5.799445 -8.111719 2.7471993 -1.868522 0.9624859 -2.5994515 -2.646232 -12.079621 1.2490401 13.363475 7.5646315 1.1567672 -0.87616986 -1.7379481 2.8390799 -2.656742 -0.027205773 -2.3804507 -4.9764266 6.4969645 -3.252648 0.24269274 -0.3427029 5.270698 0.79460466 1.2540041 -8.395852 -3.094765 0.6091045 6.9587717 2.7413676 -1.3601966 4.04237 4.412478 12.559501 -5.2949996 3.1376445 7.5521116 5.3832383 -1.6836985 0.65242934 -0.66172814 1.2558378 -0.7080982 4.7872176 9.268756 6.63515 5.705919 -5.922287 -1.5705955 -9.883104 5.8094625 1.5750371 2.7572713 4.1187987 10.008659 -5.3010263 6.557058 -8.255183 -1.0837252 2.5497522 -1.8594468 -0.47486615 3.8069963 7.6722026 10.909231 13.452345 4.5144167 -9.155653 -1.2326839 3.4054658 -15.198053 7.364709 12.426762 1.8893604 5.284622 13.715995 -7.948588 -4.6879997 4.4340243 7.4837213 -2.4790294 5.803748 2.8644679 15.153422 -2.547128 -7.93701 1.6473503 0.67859 6.596722 12.708518 -16.47476 -5.404049 11.544401 -7.675161 1.8042091 3.307833 -0.075599164 -7.4530206 2.763392 -5.7252345 4.188264 7.6019216 11.047251 15.027239 0.6970385 -10.526382 3.0401227 -6.188624 -9.087426 8.455832 0.86102235 6.5361934 10.141192 -5.094854 8.355049 3.8926334 10.681198 -2.061496 0.679715 -2.647142 -1.5019293 15.129777 6.2436643 -14.28915 -16.681622 2.6220653 1.6493942 -5.9317513 1.964126 8.048753 4.6588564 -2.998173 0.8102416 6.919672 11.217494 3.3618128 14.920376 -4.1106267 -0.8456603 -2.0087094 2.0716364 0.25631246 8.173431 5.6352997 0.97347 -8.611498 -0.91966 4.0838695 4.0016885 1.9119292 -9.751828 1.3512536 0.80145586 0.68856126 1.2317126 -4.500766 -1.798981 5.829645 -9.758293 0.7177559 -1.3327186 -9.763647 -2.3185725 9.188185 -4.420678 -3.9378467 6.3005857 -5.850996 5.0641727 -21.037313 1.863652 -5.3627667 -0.06381931 -8.294896 9.339068 -0.7650006 2.8682082 -6.726381 -4.6348934 1.3642746 -0.31873894 12.450961 0.3527146 -4.1357346 2.152596 -0.6854845 -4.0857835 3.6231768 -2.7772563 4.6902466 3.9120102 3.105638 -2.6473088 -5.091512 8.124481 6.8928943 -0.86328495 -1.8686891 4.0457916 0.3825011 -3.2533243 6.636023 -9.372832 -7.2543178 -4.550047 1.7285177 -6.412942 -0.2890325 -5.019749 5.736244 0.34132573 0.8218123 -7.9113226 9.51267 -3.7671318 -5.732538 -4.518922 1.5653758 3.8315792 1.3179171 11.517635 -4.027553 -5.067009 7.4151945 -5.4814286 -6.3258815 -2.2642486 -4.5284295 -3.1300704 10.43984 4.2300496 1.7497249 -0.26319593 7.0796537 6.4485545 10.508884 3.2431903 6.706653 -0.81639785 3.0651488 -8.99947 6.298505 -1.0282292 6.12827 5.7145844	2-hydroxytetracosanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxytetracosanoic acid (also known as 2-hydroxylignoceric or cerebronic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 24:0. It derives from a tetracosanoate. It is a conjugate base of a cerebronic acid.
15222911	-5.26216 1.6999211 -0.60236454 -1.8828417 -0.83556 -8.202976 -7.7063794 0.20446968 0.54636484 1.0386201 10.84572 -11.24977 0.17033635 16.895681 9.42133 -0.5528647 6.1484685 -0.057365242 -14.585772 7.8483896 -3.0413654 -4.883602 2.6307368 -5.9266567 0.44275826 -0.65697515 -3.0529904 10.22583 -3.4144495 -2.407456 1.7802974 -1.3407576 5.6897397 5.893402 0.670219 5.2172832 -0.5836211 2.771347 2.6930685 -2.931709 -0.5280107 3.1223552 -3.8338335 -9.466215 5.5849605 -5.8914313 9.512267 -7.1216884 4.2581654 8.034689 7.581394 -2.9333801 3.8477037 4.899404 -0.38293847 3.0798063 -6.5596366 -4.6286583 -4.984789 -2.5700574 -4.8473716 -4.002033 -4.553972 3.8495896 0.96674615 -4.044855 1.9995837 2.090901 0.14813066 5.630817 4.346733 -2.2757993 -0.94587684 2.2836936 -3.5988536 -3.9547837 -9.985178 13.784947 8.753963 9.319312 -0.29379183 -5.931496 -0.26386505 0.31205896 2.638132 -1.2409123 -3.149409 -4.41581 13.205758 -4.5662766 -3.2846673 -6.9643292 0.8732123 -0.9177604 4.607563 1.5786281 2.7634716 0.87531716 -2.2069943 0.0006211549 -0.7727045 -9.479144 -7.959558 -2.7320373 4.266333 3.3758364 0.42631572 -8.441499 3.0410073 0.5641933 -5.524672 -1.7480439 -4.2682333 -0.34387547 8.632809 -3.125907 0.51577526 -1.7002339 3.0935135 6.177939 6.515991 0.30062428 -3.978889 -2.3916752 8.983488 -9.150511 7.1253715 5.536354 -7.670048 2.2275858 2.7685814 1.737217 -9.208491 1.3875456 11.99742 6.9347496 -1.8947258 -2.704578 3.924759 9.722135 -5.4365797 -3.427394 -3.8368058 4.728972 11.453494 -7.7627335 -1.5579631 -0.18460482 -6.0866694 1.4698614 9.465556 -2.8371396 -16.41929 3.7687025 -4.553921 5.1019707 6.960988 0.79568386 1.4535755 -9.148328 -5.452046 0.83648604 -2.1466022 -3.0557518 13.546426 -5.036529 11.171722 7.2647085 -3.4795578 -4.201008 2.0844061 3.4900713 6.0933647 -3.020653 3.0948417 -1.4367803 5.2949295 3.062305 -4.9020953 2.7202272 4.312806 -1.5468848 -8.920637 -4.365206 4.802319 -3.7090657 -7.557595 5.123018 0.7491827 2.4930935 3.2770662 -2.568817 1.772191 0.2724221 -6.8132606 -0.9643648 3.0626667 -3.9873538 -1.1406052 -2.0255342 2.8942726 -6.5422783 2.6216779 3.534 -1.20835 -0.21711552 -2.8693202 -1.2426512 4.3844543 3.244109 -3.8130388 6.305257 0.1217532 -0.7367929 4.579961 1.6968864 -0.8535266 7.8407555 -0.83192956 -3.2750344 3.8620226 -9.600796 -6.192451 -1.9558678 -6.402752 -2.2222583 9.651188 -3.954909 1.705737 -6.5718164 4.405445 11.682392 1.8277013 -4.220011 -3.999852 0.40605628 -2.3760164 1.1736909 -0.7651486 -2.5041153 0.69337034 -6.5562263 -5.255397 -1.0428321 1.8472958 -1.8211818 5.220907 -1.0596075 -3.1013556 1.1326478 -0.6243843 5.764203 7.448883 0.2719188 -4.3272095 -1.003797 1.796027 -6.047405 2.0310216 -7.3518233 -0.9954169 -6.614524 -5.8927054 6.0964923 -7.9730487 0.37711477 -3.0048923 1.1467216 0.013257273 6.1732564 4.5374436 -5.495029 0.51449835 11.460544 11.38676 -2.9976728 5.731365 6.100581 4.0230126 -1.6452807 -11.220056 -7.369253 -8.4496975 8.043419 8.194617 -4.822508 5.033909 -0.23005512 8.150418 0.8557582 0.3374666 1.3304682 8.940768 -3.7554164 3.887361 -3.891027 -0.009923942 -2.6959147 2.259098 6.5872855	7-methoxytricin is a trimethoxyflavone that is tricin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a 3',5'-di-O-methyltricetin.
6205	0.06283724 1.7656283 -0.021957658 -1.7766075 0.79851085 -2.6347103 0.17988735 1.810999 -2.0291498 1.6603978 1.5919149 -4.3926024 0.7389053 -0.2819415 -0.8392529 -1.8134335 -0.75430334 -1.0048578 -3.9424262 2.5086749 -2.8722 -2.5887315 -2.3736134 -4.4546413 -0.7938185 2.8265948 0.6513116 2.3098733 -2.1366951 -3.861943 -0.7318857 -1.3929753 0.49044606 3.834328 2.6135237 1.8708693 -2.3545265 3.5706124 0.76466763 3.279459 -0.9704601 -0.8619236 0.2634221 0.39248002 -3.9433074 0.042551443 -0.22535735 0.7970433 -1.0889896 2.1879547 2.1424534 0.33948812 0.56562585 2.096147 2.311645 -1.0749745 1.1984137 -0.315538 0.11584103 -1.5777297 -1.7716477 -3.9685173 2.460545 5.4284644 -1.6509056 1.8044742 0.82536906 0.90765256 -1.2604697 1.3470883 0.4891504 0.9795582 -2.5849197 -0.011363961 -1.5261557 -0.26842153 -1.2826612 0.9296711 -0.71904695 1.2861953 -3.0288672 -0.39503825 -0.16785099 2.5104487 1.4734442 -1.7226225 -0.54260325 1.6708732 2.24162 -0.23716496 -0.7868138 1.4045001 0.5304099 1.870574 -0.47194612 -0.0989292 0.29210675 -1.1251175 -0.11907917 1.0086408 1.1665611 2.1826465 -0.6765542 -0.31181136 -1.8607835 -0.38140988 0.29716027 0.9924261 -0.6998811 2.0380492 -1.1321689 -1.0186156 -3.5851374 -0.30420685 -1.1322056 -0.94066083 1.0628206 1.3011907 2.1211758 3.133308 0.8114933 1.2082646 -2.3937695 -0.25970978 0.75524807 -2.0932457 4.128547 2.6548939 -0.7906209 0.4690858 3.9662602 0.27090696 -1.6788238 3.0025651 2.2646697 0.03600432 -0.93050516 1.3501862 5.2327733 0.6278432 -0.46539402 0.93745685 0.5060164 2.7038665 4.847836 -3.6488798 -1.8024615 3.3300078 -2.361676 1.4763649 0.59384984 -0.24710454 -2.8164392 1.1173964 -0.6740386 0.8453173 2.00067 2.6952848 2.9952836 -1.5975053 -3.9300127 0.5463448 -1.0760089 -2.7865071 0.8607713 -2.1434991 4.2332244 3.0999691 -2.0702877 0.72137 -0.45773235 1.9399253 0.9797493 0.4610509 -0.21665008 -1.0450413 6.119272 2.453349 -3.1421704 -4.1636753 1.832951 -1.1294376 -2.6096091 -0.40553313 2.9515314 2.6393776 -1.8776448 -1.3959463 2.1012998 1.5130233 2.5446253 2.9392893 0.4852686 -2.2073572 -1.3626841 0.8126548 -0.07547653 1.3629864 1.5698968 -1.3215256 -3.0559385 -1.5353562 0.54762375 1.8121605 -0.5049631 -0.7251673 1.4068074 -0.44523787 1.796583 0.64765406 -0.5688895 0.5680449 0.8195443 -0.9960515 2.0592625 1.2135005 -2.9157975 -0.20735244 2.7192166 -0.19123265 -1.2334839 1.9991041 -2.1467426 2.14634 -6.4398127 0.47449982 -2.2281528 0.29335222 -2.4638097 1.7647474 1.0676396 2.435066 -2.3899632 -2.3477669 0.4614812 1.0723649 2.832838 -0.31576204 -0.30652544 -0.82150745 1.1069012 0.33284414 0.9166834 -0.31074524 0.074460216 -1.8044395 0.9139206 -2.074356 -2.3084638 0.15114185 3.2648697 0.8814597 -0.72970074 0.71459144 -0.5520648 0.11552143 3.4947865 -3.542342 -0.43220514 -0.63745034 0.5935224 -2.5578408 -2.0869324 -1.4438983 2.205733 0.52909255 3.8031676 0.13436177 3.7179883 -1.0192418 -1.5169853 -0.7810917 2.994031 2.7108037 3.2624552 0.37136567 -0.7025131 -0.9357436 0.21953523 -2.317682 -2.2313654 -1.2077624 -0.077835605 0.9318819 3.203771 -0.014180839 1.0389231 0.22347283 2.257512 0.37141392 4.859421 0.062552586 2.164294 -1.3857843 0.40922654 -3.5381336 0.7686913 0.5201226 1.6607058 1.5013356	S-ethylhomocysteine is a non-proteinogenic alpha-amino acid that is methionine in which the S-methyl group is replaced by an S-ethyl group. It is an organic sulfide and a non-proteinogenic alpha-amino acid.
5362065	-1.0355754 5.3902464 -9.006248 -2.5721557 -3.3082943 -8.346755 -5.5612917 1.2480252 -3.028863 6.953535 1.2359989 -7.7579956 2.5193887 4.250611 -0.8198218 -2.438943 5.0800347 -1.2251481 -9.716155 7.9729304 -2.8324332 -5.8778996 -6.470946 -7.6307693 -4.814857 -0.6702461 1.3854369 6.5873365 -6.138663 -7.8266706 -1.9045463 0.5467292 2.3360708 10.137082 4.649703 6.531178 -2.9182224 2.4916415 -0.773853 4.4826093 -4.050653 4.9354544 1.3706855 3.842209 -5.7028728 -2.4794214 7.2385235 -6.423698 -4.045245 -0.56319344 7.7853894 1.4394878 6.276509 5.734206 3.8266878 1.754213 -1.6081094 -0.6990584 -1.7538252 -4.3615503 3.1141944 -7.8094277 0.63897026 9.184687 -7.18904 4.215826 2.831319 3.4459307 -1.2582605 2.9556017 5.292896 7.034181 -11.981769 -5.0112367 -4.799774 -4.9158506 -13.963058 4.5179386 8.506025 10.085134 -2.868871 -7.93073 -0.23581198 7.7847495 0.689117 0.52408814 1.5670946 5.7985573 12.362964 -4.404296 -10.077413 -1.4906752 -0.61110795 9.261873 -5.5911493 3.5786605 4.0694475 -4.940109 -2.5208588 1.2574749 6.0614743 -8.727755 -10.78201 -4.6809764 3.5438695 -3.1926913 -1.9455585 -3.5023012 -2.6377594 8.117175 -1.8806792 -2.558585 -12.466337 -3.7788448 3.1398287 -2.852352 4.434536 2.3322945 1.1012738 7.5788803 4.1759787 -7.0818143 -5.022831 -1.199337 7.7184796 -7.117533 15.099292 5.205909 -0.5306497 7.088089 6.6091433 1.1590118 -11.969753 8.920124 12.001259 -3.554763 1.1354917 -0.5086939 10.412532 5.616722 -4.387568 -1.8307724 -1.238042 3.7572694 12.363141 -7.999065 -5.3678856 11.1240015 -9.78598 1.5669729 4.6549754 -2.8206625 -8.395311 1.9348782 2.3857782 -3.010209 8.386058 6.5508657 7.078507 -8.272713 -8.09338 -0.17845987 -12.733435 -1.117398 0.8371021 -8.397743 17.104704 6.8964624 -2.3989372 -3.4975677 -1.6593634 -1.1081246 11.995252 0.6640632 0.68866277 -3.0697496 10.188591 8.6397705 -1.6798776 1.054236 4.380688 -1.0145692 -2.7503536 -5.391052 5.866403 -2.969044 -5.902846 2.5969381 1.6183257 -0.9950645 16.564297 0.2921409 5.435207 -2.0965524 -5.067848 0.4319994 4.511443 0.16530995 1.1293471 -3.0416112 -4.0187044 -10.029657 3.4828107 6.862802 -0.49450633 0.48283416 4.0835443 -4.803283 7.1994667 2.4986827 4.919901 4.021368 5.910875 4.9505486 7.136816 6.5051804 -4.4884663 -0.3831153 1.8621931 -1.4730158 3.4495385 -4.3246093 -5.904319 0.4310089 -14.139571 -0.37822953 3.5602376 -2.1145904 -5.8109126 -0.8680975 2.6471217 3.9685397 -0.83428407 -4.931961 -0.26152316 3.1594443 0.711591 -2.623763 -0.4953709 -1.8038895 3.2430959 -6.7835135 -1.1015882 -1.8571185 -0.60783875 -4.133516 4.6809335 -0.6552772 -1.6542485 1.895645 8.160169 6.6154866 -1.8820833 0.22009148 -3.555337 4.0138087 6.0934143 -4.6091547 1.9661536 -6.428337 -0.7396252 -6.9532638 -8.37742 -2.4051332 -4.95846 -1.3874792 2.0712972 6.6633162 3.778133 2.9855409 -3.8637714 2.2312918 5.5209336 7.7270174 6.278944 -5.3437996 0.3099929 0.964087 -4.8993077 -2.6538944 -8.189976 -2.2056112 -2.0474973 2.5171628 3.0740097 -4.842743 3.276 1.9235687 1.6252455 -1.6956129 7.260524 -5.8422384 7.21868 -1.5111685 0.8281522 -10.480327 0.58517796 5.6999516 3.6022341 4.612868	Cefixime is a third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections. It has a role as an antibacterial drug and a drug allergen.
10403490	2.9989107 3.395024 -3.0517147 -2.644135 -4.436246 -2.8577917 -3.6904275 -0.42407492 0.3648088 3.3303628 8.850658 -8.205216 -0.4240846 11.491488 3.975841 0.31666365 9.405257 -0.4800959 -9.156488 3.3617153 -3.3245513 -8.650402 -2.683264 -1.5352032 -3.1008677 0.48563913 -0.4693028 12.200399 -2.049401 -4.4645805 1.8654255 0.12983514 0.26747936 5.7224274 7.168749 2.7920709 -0.78679883 1.2510825 -2.8377984 -0.9437183 -2.2557902 1.4612322 5.958256 -7.8273206 0.1478621 -1.7881918 4.869295 -3.1805573 0.8821199 4.955049 5.367528 -3.1967764 2.7945914 2.9564521 -1.4190159 6.869672 -2.4843173 1.9811833 -2.2727723 -1.4754028 1.402554 -4.796541 -2.5711548 7.8893785 -2.826399 -2.5512006 2.8674433 5.919921 -1.5250884 0.78832674 -1.3258176 0.75075984 -4.4788775 -2.482913 1.6686714 -4.223371 -2.397683 10.226959 7.3381343 7.898201 -1.4308906 -2.057438 -2.0330043 5.3170314 1.7096987 -3.5519571 -0.43409726 -5.764632 11.264145 -4.251295 0.73346734 -3.8691592 -3.7021441 1.1957579 0.719544 6.9131055 -0.45563877 4.24856 -5.3726535 -0.56095195 0.32794046 -11.593394 -6.290814 0.09845377 4.569658 3.2735105 -4.9588943 -6.080307 -2.289482 2.5875738 -6.03967 0.4165799 -0.56390536 -1.5863397 6.2197866 -4.393792 0.43253216 -1.9922073 3.340223 8.633049 2.8148904 2.2540731 -3.3853981 -1.4977221 8.5238285 -7.9534163 8.48121 2.9389687 -2.9831924 4.5042768 2.8555481 0.5076159 -9.786377 0.59932727 8.644008 4.4374285 0.32384604 1.337565 6.382115 8.3903 -5.6893754 -1.6751591 -2.1098137 4.473029 2.5077581 -6.7746487 -6.3673053 2.0493133 -3.927876 -0.31039482 -0.4647866 -2.889908 -12.029407 3.4517102 1.5256106 -2.1151397 3.8662198 2.439053 1.4761244 -6.076709 -1.5065118 2.654135 -4.032515 -3.8460665 -3.2716026 -1.2149884 8.390423 3.9187577 -3.2186036 -5.5298433 -1.0395447 4.9926505 1.5637853 -0.6515086 -2.3194413 -2.784865 -0.7481501 4.3827467 -4.0578704 1.8999892 0.57813084 0.60413307 -7.7831535 -1.3236377 4.526988 -1.9127375 -6.1163173 4.4260464 -0.44278285 2.8538551 4.8268127 3.4407144 2.9775898 -4.023667 -0.68863463 -1.3953576 5.2378917 -3.3327105 0.3669206 1.0372075 4.2943645 -2.3660402 4.2578087 5.8552155 0.87666154 3.0029023 3.1495233 -1.7539393 3.657893 2.7532501 -0.5130607 2.721905 -3.2288022 -2.4806712 3.3167982 0.22300223 1.1206173 0.32010892 -0.1845667 1.1602637 3.9812338 -6.5357504 -4.1946344 -1.4148687 -2.9481814 -4.5763273 2.344177 -1.2332854 1.4123254 0.82157105 2.1660247 4.734512 2.525223 -3.4321756 0.9186865 1.4690429 0.28205037 -0.5598858 0.31599748 -7.3507404 -3.6177378 -2.445526 -4.887053 1.6808845 -2.461318 -1.2640101 1.2481978 3.9539027 -2.3065486 -1.9419184 1.7019211 3.5243387 1.0750451 -0.6638083 -1.6950189 2.0088615 3.8854976 -3.8857367 3.3139942 -1.7003037 -4.541508 -0.92844236 -6.2064853 2.8881812 -5.674126 -0.726305 2.6041076 0.36763602 3.952459 0.9317822 4.0598226 -3.2712095 -2.0956225 11.560356 7.058107 -2.5205991 2.5039272 4.7410765 -0.90884787 -4.992714 -11.641403 -4.5099344 -4.018062 4.25911 3.6820452 -5.160581 -4.9855056 0.4744823 8.59126 2.972551 3.187034 0.7492472 9.850173 0.071721464 -3.5508409 -9.74413 1.3464928 -2.1847558 1.0602407 4.370606	11-hydroxysugiol is an abietane diterpenoid that is sugiol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a cyclic terpene ketone and a member of catechols. It derives from a ferruginol and a sugiol.
13918522	7.0820575 3.4178565 -0.6619358 -2.1678033 -6.8536725 -2.8058155 -5.146129 -2.6578078 5.447919 10.55348 11.9258585 -10.303943 -5.0970936 16.599792 5.8466296 0.5692241 18.674444 -4.0372214 -10.532027 5.8829226 -4.038436 -16.830042 -9.578717 2.5931692 -10.703231 5.3060403 -1.209375 18.236557 0.36177456 -10.506936 4.0372124 2.8487804 -3.768146 7.137369 14.830614 -0.59523547 -1.9318277 6.55548 -7.022129 -0.35427254 -8.969393 6.0606103 20.113655 -5.901603 -2.3374565 -0.919546 0.7697291 -1.2988611 -2.5969207 5.2812257 7.684715 -9.496225 5.932906 -0.12987095 2.60935 13.752626 -0.67927754 11.96678 -2.01817 -0.25503778 11.209657 -10.840647 -4.7411337 18.535803 -6.2675767 -6.605299 3.210223 6.652382 0.66620004 -6.2288184 -9.104611 -0.89802617 -11.437474 -2.9528234 7.5766754 -5.851662 1.4906607 14.088793 5.567467 6.7981873 -3.3799043 -1.4735073 -1.6134547 10.657189 3.3754287 -6.314166 4.4812794 -7.7075057 13.79415 -3.2824707 7.223594 -2.2439203 -5.65081 2.59839 0.012993358 7.577027 -0.40488625 6.764755 -9.382716 -5.1896935 2.209581 -14.825758 -6.847952 3.6478481 7.494123 8.5649605 -8.48178 -12.402139 -5.152016 10.987379 -10.658196 9.17493 4.2154098 -2.6793492 10.321018 -7.7312894 0.3385514 -3.1371782 7.651214 12.17759 5.048693 6.1766076 -4.3051 -3.0336154 13.168445 -14.863771 11.637414 2.5376925 -4.766795 10.219797 0.6139888 2.9235969 -12.91408 2.2746036 11.777333 7.7550673 4.3759675 3.2787864 13.43547 10.343476 -9.343831 0.023423553 1.9889164 4.681675 1.9517243 -9.849804 -10.258519 5.542051 -4.350387 -1.4858811 -7.5651984 -3.8695235 -9.21194 4.284727 8.198871 -1.831875 5.40925 5.9160705 10.890589 -5.8700414 -4.807958 3.2127016 -6.9876337 -3.0735593 -16.055391 2.4311132 12.937518 3.1734583 -9.240522 -5.383129 4.640851 9.211613 -0.40436935 2.1626139 -4.1657543 -3.863782 -2.8450735 9.389875 -2.5946178 3.2372487 -7.5279083 6.038901 -10.408613 -1.334763 7.146924 -0.3714401 -9.673034 3.6143494 3.0485547 1.7959092 10.169756 5.644817 4.682154 -9.046522 8.211262 0.3490712 9.364659 -3.153672 2.8955653 4.615025 4.321572 5.0992794 6.2259135 11.463096 4.692984 5.814652 9.6551285 -1.4492399 4.376258 7.049908 1.0814241 -1.0113933 -10.083645 -9.42938 3.0467107 1.4215266 0.6687543 -2.4705439 2.254008 3.2177298 7.2514215 -7.5021453 -7.5582128 -0.95313483 1.1122155 -13.646596 -3.808431 3.536879 3.1391609 9.465917 -0.8739488 2.7311492 5.177537 -5.961146 2.6064036 4.248264 4.910392 -0.8962443 -4.8898377 -15.080566 -7.890625 1.4556642 -8.139488 3.9826796 -9.057973 -3.0881171 -1.4834516 9.608654 -5.9922433 -8.5069475 0.57349193 2.2790349 -4.1335673 1.3979852 1.6882762 12.15385 6.0163674 -5.3788953 4.021241 -0.045038655 -12.296488 3.459599 -8.084856 0.15259102 -4.969533 -7.754868 4.411586 -0.90130186 6.7911563 -4.6185203 2.150389 -1.5418485 -5.093477 14.20345 8.90809 -0.8992963 -3.5920157 4.0124 -3.3879085 -7.593904 -14.038578 -3.757832 -0.053391546 0.9885459 -1.1000849 -6.930579 -15.920611 0.9332422 12.667825 6.6756973 7.109172 -2.9319372 18.020565 6.3724265 -7.3541956 -17.59427 1.5230653 -4.7555294 3.2586534 8.769944	11alpha-hydroxy-beta-amyrin is the pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a beta-amyrin.
132282120	1.8521901 3.047538 1.6425571 -3.6679454 -0.18648915 -7.0924807 -1.2320812 2.6085896 1.6470325 3.1736276 1.6416384 -3.4226427 -3.1281192 1.6710169 -0.0038578063 -1.406075 1.9614348 -0.1824029 -11.351123 3.36312 -5.4085393 -8.221134 -4.206727 -7.0925455 -4.4312525 4.374555 0.9412903 6.8493104 -1.5832851 -4.310835 0.008270472 -3.5152743 0.7163068 5.4488525 8.8183565 2.3234184 -3.252208 9.789242 -2.1023228 3.4554455 -5.8784413 -2.5681536 1.238372 -0.053073276 -4.52859 -0.30370554 -0.7238035 1.7502048 -0.36649817 8.180712 5.388838 -1.0412992 5.917336 1.8874683 6.3446736 -1.5884895 0.09036799 1.9418044 -0.967795 -0.7931557 0.38497186 -5.5945897 0.060407467 7.521606 0.76124823 -1.1790171 1.170426 0.7623792 2.151876 -4.447659 0.38834018 1.8657974 -6.151924 3.6135228 -1.1707525 -2.3464732 -6.0147314 5.8483496 0.20008722 2.262782 -7.0885315 -4.5137725 -0.6570246 3.0353909 2.916384 -1.9917964 2.9430594 2.1792629 6.740526 -3.451393 -0.18256982 3.4670467 2.0706394 0.13981937 -1.623722 -1.1842694 2.8760848 -0.6894428 2.4123323 0.6567316 5.3099546 0.5890979 -5.4345865 -1.8418941 -0.35247296 4.284401 -0.8716469 -1.5414939 1.2322426 6.3915753 -5.137277 3.0984175 -1.6812503 -0.329924 6.043644 -3.6454709 -0.52086395 2.2777169 5.594255 5.315092 7.710095 1.7098188 -6.7714076 -2.212527 2.9020119 -12.883989 7.8941407 5.9497695 -4.011262 4.500468 4.641023 -2.6831052 -7.0555167 6.527899 8.967075 1.4177946 4.3667874 0.7061938 10.197545 4.6628056 -5.089131 0.63184744 -0.04135458 4.0619936 10.332616 -7.7190146 -4.9299803 10.471676 -7.0599556 1.8744003 4.0694094 2.2017746 -5.7372193 0.7089098 -2.959608 3.3344305 9.064344 7.2245693 11.359039 -2.4054074 -11.509038 1.3168914 -5.222122 -3.4755452 3.4923747 -1.482098 10.236672 7.353251 -6.2273927 3.0894535 4.5793586 6.9079056 1.1641996 -0.22017395 -1.5956227 -0.982754 9.650584 6.2821255 -5.101681 -5.8132696 -0.8172375 1.110764 -5.9614944 1.3554598 3.5000296 0.4450572 -1.2936798 -1.7745103 2.4463015 4.096527 4.6087074 8.316591 -0.3320498 0.65271354 -1.1186699 3.0141325 1.1335559 3.8119478 3.039489 1.4213877 -3.8434694 -0.30759022 4.235933 7.1640844 2.3395302 -3.6786346 -0.45255667 0.32145637 -0.59871775 3.261311 -0.7896875 -1.7632343 -1.5903661 -5.833324 -0.3642354 2.1793094 -3.4479504 -1.8664416 3.317581 -2.505579 -1.4816059 1.6531974 -2.920787 4.777516 -9.276835 -2.5586534 -4.5511665 1.1698525 -1.6356565 2.7404628 0.44104758 1.236092 -1.637615 -1.5963023 -0.57419896 0.852258 9.300352 -0.14221853 -5.199035 -1.9687507 -0.5611267 -1.7492446 -0.005746573 -1.0221225 4.7358546 1.124188 1.8723042 -1.4192816 -2.0451252 0.54203933 4.973891 0.78827 -2.4141839 2.8722417 2.1998215 1.6405866 4.1265383 -7.978465 -4.4191585 -1.2798251 -2.0897572 -4.0626554 0.06435506 -2.1284482 2.6571386 -1.2387278 1.871149 -2.5802865 6.137393 -1.8584155 -3.0464725 -0.48640758 3.1942275 1.1956886 5.412924 7.538247 -1.0685389 -4.8281183 2.3973818 -0.4129628 -2.4566805 -2.4741156 -0.3482042 -1.8691654 5.491707 -2.810741 -1.691064 -2.3154347 6.7138166 2.5121408 4.9699535 -1.2948159 8.78828 -0.91182774 1.9271883 -8.519458 1.5692021 -1.3281727 4.539977 4.223693	Oscr#10(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#10.
9924495	-3.24915 8.743435 -3.993551 -3.3643312 1.9626272 -7.859529 -12.730659 4.420944 -4.3451157 2.8757362 4.946253 -6.3679347 1.447544 10.282784 3.3909962 -4.8352785 4.4023905 3.4989636 -12.099341 5.7135406 -4.272574 1.9107277 -1.1788037 -7.541899 0.030821308 -2.6850574 -2.9880624 6.9548974 -2.4914138 -7.4663305 -1.8215448 0.8041875 3.7162423 2.550574 -0.4902035 4.6798916 6.3435054 1.9371984 0.6954098 -2.4574268 -2.4530306 3.2621331 2.8421423 -4.9891806 -5.4785786 -4.4066453 10.982069 -5.993153 -0.596722 0.025105208 10.83368 0.91088927 4.108331 5.174874 -7.2271395 -2.4670818 -4.107002 -8.769773 -7.7058315 -0.9734976 -0.72530454 -0.08400975 -0.8074677 1.9410094 -2.0772629 3.9761176 -2.8465545 0.2884643 -3.8076446 7.318965 0.49392208 4.3457355 -3.1494653 0.027216792 -4.299734 -0.077080145 -5.2405887 7.385042 9.044579 11.302509 4.655902 -3.868095 3.56694 3.8248441 -6.4567327 -2.1323388 4.605218 -4.629499 10.1283 -3.520826 -3.9499693 -12.404168 -1.0497545 0.33863097 1.4752796 1.4422249 -1.4018309 -0.5207805 -8.95716 1.8034613 -5.08321 -4.306511 -5.75902 -2.5416245 4.4925146 2.0878627 2.1338418 -4.8042727 0.56542575 2.7819765 -1.6761432 -6.2258506 -4.991567 -5.1902733 8.755795 -5.197348 5.0478845 3.1450229 2.1681366 7.236483 2.9989915 -4.574052 -7.0063853 -0.7173365 12.399763 -6.9514604 7.7097983 6.332083 2.3462143 0.6510558 7.44371 -0.14351857 -10.124811 1.5652575 10.666409 4.480039 -3.644805 -8.841936 -0.87311846 7.821826 -2.0598512 0.4002149 1.6544404 5.6590323 13.488897 -8.110858 -4.175266 1.9546859 -9.624786 1.4406786 15.333798 -9.700165 -16.563549 3.9991155 -2.4773602 -1.1783127 1.7705652 0.24259704 -0.01697068 -10.082716 1.1277274 -1.8136048 -8.208204 -1.1277143 6.9329853 -5.609408 15.023453 3.5483139 -1.409344 -5.605555 -2.7222114 -5.621569 11.995934 -3.7968173 6.915104 -7.1165915 5.4964614 -2.7050548 -7.808702 1.1219318 11.321907 -0.17496516 -4.2961254 -3.5435307 6.3911185 0.529928 -11.172334 5.7367587 -3.2103508 -0.5416601 12.525107 -5.32049 -2.9183872 -4.5099983 -8.090475 -4.525831 2.1705084 -1.5791528 0.135145 -0.7954516 5.2099056 -13.307221 1.0474044 1.8070562 1.07725 3.4883115 0.9575764 -5.529488 10.533002 2.4673312 -0.10167979 13.661201 3.8172078 6.7466426 7.8462505 3.4188402 -3.1874256 6.5782714 -1.8446763 -4.772612 4.5185766 -15.281383 -7.914191 -6.671218 -9.308432 2.74067 9.653823 -6.086447 3.6146564 -4.994134 0.38068333 13.487538 4.6386538 -2.2205093 -4.224839 -0.32639027 -5.0881205 1.1631526 3.0087888 -1.019057 0.61524844 -11.890264 -8.086129 0.4583843 -0.7787849 -4.5756845 6.9426847 -0.8648271 -8.549521 3.5124695 3.0218894 9.281783 9.937067 -3.2855742 -6.094631 0.48628166 5.8011413 -7.167307 1.534865 -10.170157 -2.7540243 -2.7693877 -10.328946 4.9666276 -8.926059 -3.5106308 -3.2351723 2.3709223 0.11364986 6.1113424 5.0521073 -2.2333472 3.1350994 14.56662 16.243124 -6.224514 5.7289686 8.381267 -2.2875872 -2.282317 -9.993272 -11.580903 -8.67459 9.838581 4.1067667 -3.0284295 5.2381635 -2.706645 5.062122 -1.0118423 2.1968791 3.348689 9.4323845 -4.907392 3.5266142 -6.133247 1.6849844 3.753879 1.226171 6.075811	Perampanel is a member of the class of bipyridines that is 2,3'-bipyridin-6'-one substituted at positions 1' and 5' by phenyl and 2-cyanophenyl groups respectively. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It is a pyridone, a nitrile and a member of bipyridines. It derives from a benzonitrile.
448972	-1.7343128 7.4422264 -2.686314 -1.5307527 1.6854054 -4.3596654 -13.715723 0.34486216 -0.30506092 4.209535 10.883376 -13.035634 0.26726153 17.218292 3.562818 -3.1808739 4.9800663 2.0327716 -18.869303 7.3423495 -3.3261282 -1.6755497 -4.017331 -8.093348 -6.070018 0.70032 -3.9651783 11.427968 -1.0169201 -5.1449614 3.5211623 -0.063703954 4.3928304 9.752773 6.0254827 3.7362506 0.42627403 5.6574736 3.528434 -6.363487 -1.2787812 -0.53179324 -2.1377757 -7.1998243 -3.7608292 -6.4650583 6.562807 -6.337557 3.3942504 3.5719655 7.619341 -2.2188642 5.863361 7.7721663 -0.49842143 0.58580124 -2.2606096 -6.091928 -6.3143935 -6.0666094 -4.5821795 -3.6446931 -1.4268584 9.311421 0.615286 -4.323063 1.0154679 -0.0235444 0.38863403 7.086788 2.2217891 0.026251227 -5.081579 -0.12156333 -4.2599225 0.60331154 -5.6203275 13.307877 10.501531 9.930564 -1.2786856 -5.764797 0.58757746 5.426789 -1.6155493 -0.86264724 -0.13528201 -0.14186195 14.978115 -6.2782664 -4.702523 -4.988821 3.7404938 -2.7594109 0.5753859 3.8513472 1.278534 -0.7785698 0.40504014 3.9756231 3.2659173 -5.378781 -8.461132 -1.9937913 -1.1870067 5.317748 5.1799355 -3.676885 1.2711513 7.3876886 -5.2379446 -1.5363557 -8.926283 -6.4919586 9.443258 -2.8216379 1.7061073 3.230845 4.7274837 7.1381426 9.005395 -2.9908714 -9.924711 0.42056018 8.418361 -9.521448 14.741699 5.403363 -3.6526237 6.560619 7.281598 -2.9585738 -12.50845 5.140552 14.526383 3.097066 1.4604429 -0.2608313 8.557016 7.567649 -4.4411955 -1.2867041 0.4621362 5.580598 9.76609 -9.396719 -7.3858924 8.419165 -11.091371 1.469218 8.074865 -2.405316 -14.577054 3.0497704 -4.018589 3.095241 9.130457 5.762874 4.3155956 -6.404591 -4.027452 -0.70350856 -8.033922 -4.6235538 8.592948 -8.531125 14.050053 8.503502 -1.1688921 0.78858536 2.030658 -0.864292 9.293683 -5.839559 5.9205484 -4.1349874 6.744584 -1.1688883 -4.501523 -1.2619386 4.190185 0.27361834 -0.8772381 -6.650911 10.092605 -1.4869412 -7.48934 4.740439 2.9496334 1.2516515 9.900817 0.65651953 -2.8392994 -2.907911 -4.740062 -1.0856094 -2.909766 -5.940023 3.1982431 -1.9632633 5.127252 -5.348053 3.8637362 3.0081127 2.028573 0.3417748 -2.9707463 -3.864997 7.7562118 1.5156163 -5.6526203 9.85606 5.987425 3.7462287 6.6799526 4.4191155 -0.36034223 7.9224977 -0.49871376 -0.5451323 5.470797 -15.522646 -6.3753858 0.9378916 -12.454785 -3.0183287 6.6385784 -9.685808 3.1239076 -3.1573963 1.5851518 10.623896 -0.7518505 -5.03589 0.088956654 3.472046 3.6380842 1.5301139 0.7934646 0.8673881 2.5210335 -10.121834 -3.1281393 -0.57728815 0.8920642 -0.6496242 7.0320354 -0.20106128 -3.1033916 1.6968725 1.3139381 3.6290712 10.298764 0.37916294 -3.2075377 -0.96391994 2.4325833 -10.43671 1.0377179 -8.901083 -1.7411433 -4.678297 -6.0365243 4.841227 -3.2937608 -0.93430316 -2.4932725 1.1818516 1.1872762 3.292491 1.5496938 -2.2623682 3.8419604 9.401935 15.129199 -3.3344667 5.8670616 3.949592 1.188804 -2.8594763 -8.578752 -8.128173 -8.055964 4.9053235 6.2589693 -1.3759562 4.3869386 -2.1061726 2.4332418 -3.6718764 2.9176955 4.1139927 10.146181 -5.8042216 5.0865583 -5.1551366 0.76965994 4.48111 -0.10762629 5.1582675	8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine is a member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of 6-aminopurines, an organofluorine compound, an acetylenic compound, a member of methoxybenzenes and a member of monochlorobenzenes. It derives from an adenine.
69310	4.585565 8.5401325 3.7951717 -10.773953 1.931329 -7.93695 -6.1674905 8.644933 -7.8493276 4.9159193 9.754993 -11.211984 3.1211784 -6.6124787 -3.8977764 -6.975906 -0.2572325 8.694766 -14.00161 -1.481185 -7.8712955 -4.274809 2.490051 -17.779882 -3.4850602 8.51076 0.29740298 12.221957 -9.801089 -9.846853 1.4452794 -8.723743 -3.200596 8.8305 9.541675 7.668728 -7.0319977 20.264036 -1.4280537 11.572833 -4.926384 -10.690248 -1.1132178 -6.546393 -15.482217 -1.1830342 -3.9086974 6.438177 -1.2666627 10.443309 11.829236 5.9320326 7.9344616 8.802693 7.5863304 -9.699587 3.6201887 -3.5352244 -1.0203272 -3.7354925 -3.5578718 -16.31022 1.9743369 19.051773 7.6614165 2.092407 0.5040517 -2.9560547 8.365036 -0.6425811 -0.80118304 -1.2663583 -9.186763 8.967406 -4.2622457 -0.16335037 -4.0769563 9.564823 2.2628286 3.719625 -9.998246 -3.0650365 -0.4987318 10.644564 4.2173586 -0.23410505 5.5143642 7.093079 18.79697 -10.109099 4.5449753 9.4743395 7.572571 -0.054700818 0.91815567 -1.0308801 5.5111923 -1.4981635 9.922807 9.259244 8.019489 5.6443644 -7.2591624 -1.452635 -15.486803 6.848467 3.1133914 -0.885364 2.816917 14.705938 -5.776465 6.19606 -12.96846 -2.223206 0.9750273 1.3424273 -2.710565 6.235069 9.221572 11.710323 16.650978 3.988973 -9.221394 -2.8308308 6.254765 -22.221409 12.380325 16.701952 4.5190587 11.143133 17.53543 -9.2036085 -7.281972 8.794409 12.090874 -1.6862997 5.2999873 6.205386 20.77869 1.923575 -10.40687 0.9676373 -2.0180097 6.547062 17.209991 -23.763023 -6.7781606 15.806382 -11.850128 3.5051117 4.8221865 1.5157554 -10.868956 3.7692292 -7.660426 5.294823 10.702999 16.742481 23.9907 -2.8300247 -18.353397 2.7616363 -9.230429 -12.027016 10.905009 0.033109248 11.595101 14.444499 -10.164138 11.860595 8.745097 14.356128 -3.0023587 3.3294177 -4.315087 -1.2008709 21.624895 9.293297 -18.638123 -19.764202 3.195949 1.7301421 -8.287022 3.6152763 10.803696 6.7565074 -3.8580358 3.1191037 7.1323 12.919306 3.2566457 20.678194 -2.3149087 -0.42253268 -0.6197524 -0.67523813 3.8692372 11.7099495 6.704867 3.0236504 -11.915525 -2.0359626 4.931932 7.44852 1.9899386 -9.533006 2.1856375 2.0301888 -0.050574653 4.1150146 -7.9144254 -2.214514 8.599747 -13.708603 0.713151 0.20481321 -10.6486635 -4.6141167 15.143341 -3.5287914 -5.173394 10.277434 -10.256689 8.935379 -28.220161 4.483365 -7.355761 2.4582531 -10.7828 9.099572 2.9543808 4.048792 -9.025668 -10.774674 2.7095346 3.4300456 19.644966 -0.051000986 -7.831404 0.9158708 -0.59262323 -2.5319486 5.778515 -3.6550884 4.6786385 2.7731364 4.8143744 -2.684418 -5.7795715 10.724059 9.555298 -1.5586153 -3.1801386 -0.14688946 3.0276566 -4.3925185 9.8094225 -10.865782 -8.911776 -6.329756 4.4083343 -9.441399 -0.4885242 -7.954267 10.246689 -0.22136925 -1.1325802 -9.007654 11.430643 -5.7311606 -7.2682266 -6.1654606 4.7440715 5.188698 3.110004 17.18154 -7.0553274 -7.930227 11.155167 -4.9149275 -8.052734 -1.2930212 -4.6589127 -2.8677678 13.593085 7.4387712 4.1494985 -5.44098 9.539918 7.2642207 15.136995 4.6128154 11.903273 -1.4578946 6.930675 -12.82232 7.7184296 -1.4201313 6.2444205 9.110011	Tricaprin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by capric (decanoic) acid. It is a triglyceride and a decanoate ester.
151730	1.898689 2.2755954 -0.8987634 -0.5618795 -1.9659004 -3.910655 -0.89747804 -0.8422328 0.2891341 1.1902273 0.1799708 -1.0376927 -1.4101167 1.1272323 -0.3192269 1.7619433 3.1258645 0.13318518 -2.098618 3.828664 -2.9913883 -1.8820987 -1.7946655 -2.720094 -2.462274 1.2291607 0.52097434 2.7443163 -0.4814171 -0.16845566 0.0020806938 1.4116528 1.5218922 3.4440145 3.9798465 0.44100156 -1.1015146 0.92325616 -0.0138114095 1.3804955 -2.4321995 1.4491981 1.6804386 1.4719563 -0.072737604 -0.18753955 0.58643514 0.45613715 -1.2168691 2.2317731 1.3806626 -0.4218406 0.87129253 0.35355332 1.3907169 2.058375 0.35660428 2.393496 -1.2839395 -0.15180832 1.4213383 -1.6504714 0.016905554 3.119003 -2.524372 -0.5795238 -0.078612015 2.519257 0.20082909 -1.3908427 -0.5057983 3.470206 -2.4123402 -1.7718694 0.8779348 -3.5396278 -2.6178372 2.7502203 1.9175254 1.5167978 -1.6272998 -2.694331 -0.59090036 3.307837 2.5376363 -2.8251348 0.94360447 -0.28781566 3.262204 -1.6533182 0.9717056 -0.76301724 -1.8525143 2.62249 -1.5760068 1.417593 -1.1628536 -0.915799 -1.6465713 -1.0815337 1.8033798 -3.0586746 -3.6978266 -0.7375047 4.1137094 -0.14731449 -3.2163808 -1.0059392 -2.3447657 3.1523142 -1.3478091 -0.18765324 1.3968965 0.059645966 3.1890242 -4.4484177 0.4033534 1.5595436 2.5364578 2.4379113 0.5555956 0.4860259 -2.815102 -1.7197963 3.2360833 -3.0363176 4.869116 2.1191542 -2.304567 2.3144355 1.1419514 1.0153266 -4.833582 2.79236 5.4839554 0.6890935 2.6586912 0.6876534 4.2737904 3.0701668 -1.8211024 -1.0687702 1.0767795 2.7969027 2.3282268 -1.5070233 -2.5539458 3.980897 -1.7677624 1.6925001 -0.23747638 0.8670827 -2.1989567 -0.034168035 0.9730741 -0.6087046 4.8268414 1.1704954 3.0680106 -2.65834 -4.6213765 -0.10076119 -3.2645316 -0.26361158 -2.6107697 -2.874016 6.0317364 1.5529796 -1.5396496 -1.2171037 -1.615134 0.8258289 2.1020901 -0.24761556 -0.4908893 -0.3546771 1.2280282 4.4703703 -0.89321315 1.4537182 -0.31000584 0.18440245 -3.423836 0.6117552 2.3738823 -1.5367472 0.45434573 -1.3028619 1.11956 0.70370156 4.5362153 2.5357537 2.6715157 -1.8355272 -1.1710942 2.1745417 2.9259605 0.10516381 0.5475581 0.381508 1.0940149 -0.24726221 2.2955606 2.7769594 0.6908149 1.5384653 1.0581958 0.5922686 -0.31153154 2.7518032 1.6033028 0.46198937 -0.31960055 -0.4395366 3.371529 2.2093453 -0.7171031 -2.8728058 -0.7498412 -0.24556212 2.133303 -2.1184375 -1.1009866 0.47835335 -0.98938596 -2.982088 -1.8025132 0.22485045 -1.4143665 1.4739422 -1.2182347 -0.4772728 0.7906662 0.6720804 0.26077896 1.3792524 1.3451004 1.1986383 -0.65415376 -1.4268779 -0.8479345 -2.6105428 -2.170494 0.81505525 -1.3743229 -1.0409721 0.58897966 1.4559667 -0.9424927 -1.0876842 3.1490207 0.9325165 -1.4726284 2.1402693 -0.10323194 2.7993925 3.0992806 -4.047266 0.1376338 0.31153357 -3.417564 -0.43500063 -1.7746177 0.11060241 -3.3332262 -1.7158825 1.3490338 -0.5522786 3.2248185 0.2926947 -1.1821197 0.72711796 -0.45912847 1.8607688 2.5996413 -0.060019463 -1.2324086 -2.5706134 -1.8366622 -1.676268 -2.7064142 -1.3549579 0.7139209 -0.56331426 0.28599343 -3.8861246 -2.560624 -0.53121656 3.2953339 0.27968442 1.7184236 -3.4513733 4.461555 -0.86480236 -1.1343805 -4.1627207 0.58387077 -2.443634 2.3019996 2.0683143	5-hydroxypipecolic acid is a piperidinemonocarboxylic acid that is pipecolic acid with a hydroxy substituent at position 5. It has a role as a metabolite. It derives from a pipecolic acid.
91850119	-1.8780286 5.864353 2.8027716 0.3730064 0.6018833 -16.005062 1.673121 -1.43091 10.0709305 2.7145362 -1.6220816 -4.234794 -8.125365 7.3499227 3.8947644 -0.37589592 4.6118593 -6.3524537 -19.995186 8.351585 -4.474528 -12.841497 -7.9219136 -3.4293945 -7.9486194 2.7586029 0.8886874 4.1801987 2.064804 -4.9909587 1.5103738 -0.5208837 2.6314714 6.9414315 14.29418 -0.039859876 -3.5138028 7.2145557 1.3546416 0.04807014 -9.573426 2.6032686 -1.4943448 0.885987 -2.3163092 -0.035662442 -0.4354703 4.130833 -0.26385427 16.390244 5.109498 -2.0134497 7.466268 -0.9179684 12.22595 1.336549 -3.4301875 7.3659153 -2.3120117 -0.45249003 3.287429 -5.8276114 0.5286609 4.409051 -4.450267 -0.3492637 2.7251127 4.260938 -1.5105336 -7.153248 0.94594073 3.5046027 -7.4222546 3.9825165 1.2490478 -4.7865634 -12.361437 9.1393 -1.1823732 1.9671204 -7.034992 -5.783537 -3.5132966 2.1813655 3.2852964 -1.3364367 7.306607 1.0307574 5.110227 -3.192439 -1.326883 -1.1966021 -0.19650444 1.7586406 -0.79393995 -3.0272129 6.861545 2.8667717 0.8783556 -3.277528 6.894444 -1.2234595 -10.230634 -0.036597587 8.834906 3.6638103 -0.029892296 1.8438518 1.1954023 2.5453165 -5.8466625 4.650973 3.893086 -2.1249192 11.211451 -7.735143 -2.7898023 3.7221603 8.357834 5.2073317 7.252753 1.8653493 -8.78506 -3.4376342 3.5008593 -15.077283 11.8948345 5.849044 -10.791126 6.360143 -0.76093024 3.0991194 -8.695426 11.049928 17.226084 3.5670872 4.7294397 -2.4398284 10.683091 10.657598 -5.6721616 0.4493 2.8511267 2.0125213 16.248234 -3.7445445 -6.8446603 11.450757 -9.950245 1.5421739 7.7405906 2.685029 -7.5112076 3.0690148 -0.81994677 4.676671 13.862985 6.2185435 14.096179 -4.5492992 -13.176399 2.145741 -5.456145 -0.5480563 4.0458307 -1.6057928 21.864447 5.9011965 -7.0378485 -0.521821 6.8461256 9.248326 5.441975 -1.369739 -2.0378957 1.6553769 8.329123 8.416758 -1.9545913 0.20321551 -8.882037 1.2100701 -8.439296 -0.4781578 0.7800101 -3.6665978 2.8000448 -6.534121 1.5388203 -1.5770359 5.398076 4.3444133 2.086072 4.857385 1.5035332 5.5851593 1.014825 1.1283069 1.6031129 1.0159105 0.9163455 -0.65278596 4.243256 9.674836 3.8966098 -0.4557137 -2.4917033 0.31499448 0.018285528 5.8148084 2.4036722 -1.4940944 -6.3980856 -2.7085285 -4.53747 6.452133 -0.95574754 1.0528836 3.3337426 -5.676528 -1.6418087 -2.2444715 0.19832844 7.0575743 -2.539753 -8.135379 -7.644591 0.9551367 4.4400544 1.7462113 1.1128016 1.6065981 2.7735841 2.2941306 -2.9904823 0.2997536 8.90374 -0.15516323 -9.853929 -5.014752 -4.1089 -2.471636 -2.4191601 -0.27530602 7.3099356 2.2113354 1.2585847 -5.639205 -1.3190552 -2.9143257 2.5980134 2.824777 -5.3645473 5.826988 6.03319 7.756448 0.0012181401 -11.259869 -5.540495 3.8178048 -6.8595448 -3.0661774 1.4600071 0.1091378 1.1344346 -2.4293709 6.109978 2.5483112 6.4375286 -0.102439225 0.33675045 0.2334483 0.32592008 0.069133475 11.107504 11.345211 -0.6452916 -4.9897137 5.2289667 4.848722 0.7388443 -3.2961025 1.451153 0.0510315 6.878311 -6.4507766 -5.0045896 -4.5117626 9.247375 3.424759 1.7570884 -4.762217 13.741464 -1.276965 2.5250323 -10.634467 -1.3401042 -3.487356 5.3860607 2.989676	Beta-L-Fucp-(1->6)-alpha-D-Glcp is a glycosylglucose consisting of a beta-L-fucosyl residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.
9548795	1.299535 1.1432911 0.720232 -1.5346407 -2.1052501 -2.6667216 -1.6247365 0.115786746 -1.5755233 1.4291927 3.7250714 -1.0154761 1.774009 0.15535441 -0.12979096 -1.5047232 0.8199941 0.07698401 -2.1017392 1.2193843 -0.9131552 -1.7098149 -0.55317706 -2.3908055 -1.910233 -0.026315302 2.0139802 3.0974598 -1.1985028 -1.540216 -1.3260913 -1.6432809 -0.34150687 1.336236 2.991668 0.96483296 0.58893955 0.730244 0.8612024 1.5763977 0.25151122 -0.33972156 -0.105745815 -0.39679474 -0.42947304 0.43408808 -0.2140113 -1.0306855 -0.62424207 -0.5763694 2.7971675 0.09276293 0.44114125 1.353853 0.16511309 0.19301008 -0.744176 -0.05876103 -0.28540105 -0.3998181 0.50726116 -0.030210137 -0.8226215 1.2691245 -0.2513128 0.6586006 1.4073544 0.84817696 1.9198195 -1.6867046 1.8444422 1.1461871 -1.9094633 -1.0328099 -1.283742 -1.1410321 -3.1863732 1.2058175 0.8320692 1.1668991 -1.1449394 -1.3337779 -0.6067775 1.4935883 0.787625 -0.94770235 -2.3738215 -0.057923827 1.3556188 -0.28544822 -0.31704998 0.6668788 0.81918293 1.0337721 -1.4951861 0.16387649 0.41682965 -0.6079718 -1.0162677 -0.031248812 1.7496359 -1.698375 -1.2278138 -0.87994266 -0.81463647 0.81223124 -0.3153911 -1.5174047 0.40047395 0.61787 -0.06840829 -0.50558835 -2.5008185 -1.4300073 1.0224195 -0.17669064 -1.2046181 0.9609135 1.0127505 1.225306 1.7289423 -1.4091012 1.4063411 -0.8691237 0.69049543 -2.724077 2.2472832 1.4336935 -0.57257295 0.6583896 0.62160456 -1.5195184 -2.2175617 1.1508594 1.0590707 0.015818134 0.959699 -0.5108846 2.5407586 1.3665336 1.0224212 0.31163925 -0.24965177 1.442636 1.8582504 -3.5083814 -0.5225154 1.7486743 0.47755462 -0.7443046 -1.4900463 0.17943446 -1.5770631 0.08025541 1.084612 -0.7276197 -0.34550545 1.0621476 1.7405084 -1.1809553 -2.4430132 2.021928 0.9591132 -1.1368877 1.3439615 -1.3882575 1.1740096 2.4072258 -1.5097086 0.32542875 -0.49835825 2.7674289 0.085875735 1.1529682 -0.7245817 0.020129323 1.4707897 1.3931406 0.93195224 -0.89711124 1.3093859 -0.2438731 -2.5309756 -0.66846794 0.17731978 -0.965017 -2.5677438 0.39514437 -0.08566536 1.1686788 1.5348973 2.559617 1.0323937 -0.13054278 -0.23154484 1.3978463 2.918182 -0.67596304 0.7653601 0.54134923 -0.6469962 0.3567181 0.3662616 1.4198529 -0.6725734 -0.93685985 1.1900058 -0.9525053 1.3126428 -0.1321761 -0.7442801 0.030011617 1.160496 -1.0368843 1.7406867 -0.73677766 -0.35476997 -2.259073 0.246644 0.5786699 0.5470861 1.7609849 -1.4077615 1.2177892 -1.8207484 0.90826356 -0.13265105 -0.031090185 -0.8170458 0.6822862 0.21792871 1.1898205 0.110972375 -0.7381701 0.7713472 -1.2503083 0.032128472 -1.8921994 -1.285592 -1.1310105 -0.120119914 -0.24193288 -0.54739773 -0.96097016 0.3817386 0.13799755 -0.4379369 1.0297881 -1.1400058 0.61615515 1.1653651 1.1195928 -0.818467 0.24210154 -0.029108047 -0.5197406 1.6864368 -0.8637781 -0.034869596 -1.4598243 0.7758254 -1.0351629 -1.0288047 -1.2858287 -1.1323161 1.2457069 1.5620389 0.41770178 1.1844645 -0.5218171 -0.36998606 -0.8268454 1.6876531 1.8567798 -1.1021729 0.7208381 1.2584637 0.8877201 -0.66503567 -0.721261 -2.5830536 2.158847 -1.2516469 0.19170152 0.041937053 0.99648285 0.21305034 -0.17838785 0.43120882 1.3423225 2.1469975 1.1148703 -0.22887388 -0.43439 -0.13840152 -0.44930154 -0.4175721 0.30549967 0.9180586 1.0671952	Isocrotonate is a but-2-enoate having a cis- double bond at C-2. It is a but-2-enoate, an unsaturated fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of an isocrotonic acid.
652	0.17756818 2.775999 -1.6284127 -3.4707308 -0.577378 -4.1699204 -1.534298 2.2047763 -3.1477597 1.1750084 1.715411 -6.6043763 0.017937124 -0.3944156 -1.9146833 -2.6107013 -1.2500935 0.008323941 -6.2791204 1.9928583 -3.37388 -3.137832 -1.4170748 -4.837275 -1.6431894 3.002314 0.15438537 3.4281235 -2.2777245 -3.8573835 0.32285374 -1.7315327 0.44735497 3.8976316 3.6481879 2.2727122 -2.8349814 4.2944508 -0.8345752 4.048066 -1.6838058 -1.9530474 -0.9304987 -1.2136365 -6.0248857 0.42978337 -1.3856801 1.5156039 -0.9930628 3.0482538 2.7324393 1.3478034 0.79863167 2.460957 1.3429259 -1.1611121 1.748974 -0.9407509 -0.029896643 -3.0835245 -1.4134197 -5.3812633 3.5975404 6.4173336 -1.0638322 1.4255743 2.0349782 1.7764261 -0.29830724 -0.20353232 1.105071 2.389791 -3.7577007 0.56257117 -1.8369235 -0.55891424 -1.1860415 2.5089307 0.6575841 3.576682 -3.7657816 -1.4523585 -0.27860633 3.7689145 1.8023415 -2.011181 1.0377948 1.9008322 5.005674 -1.6858692 -1.0093411 1.0148757 0.58709323 0.72953165 -0.17833444 1.6638553 -0.058981836 -0.07853012 -0.4470952 2.2074642 2.8663392 1.382452 -1.8062197 -1.7055985 -2.218262 0.08681009 -0.55001885 1.3199829 -0.1636923 2.0822864 -1.848222 -0.49823764 -4.7161236 -0.30907172 0.9651431 -1.0738394 1.4096187 2.254817 1.9897697 4.5758276 2.7444525 1.0677079 -4.2117214 0.62230587 -0.079826586 -4.26363 4.0856786 5.562454 -0.7579031 -0.027480438 6.1061187 -1.6281626 -1.8428682 1.2859952 2.9976487 -1.5602788 -0.41953957 1.4341059 7.6523213 -1.4233748 -1.8951614 -0.16480665 0.55411315 2.9652267 5.696558 -7.1474304 -2.6267781 4.341934 -3.6233017 0.89386857 1.8047698 -1.1665843 -4.841617 2.1607177 -1.1200609 1.8823975 3.6260998 4.5682755 4.705142 -1.1076747 -4.0699835 0.8012611 -1.8397878 -3.8363671 1.8530744 -1.926775 5.1033254 3.2879114 -0.8336129 1.4033638 -0.4263291 3.6308262 0.46659976 0.5585885 -0.94979566 -1.2552391 7.2733746 3.0609984 -5.7127695 -7.116074 2.24269 -1.107778 -3.4534674 0.085863 4.9430346 2.9391682 -1.4215522 -0.024867125 3.337765 4.256734 3.397902 5.301902 -0.16460374 -2.3439317 -1.1391804 1.074522 1.291112 2.9401584 2.1475797 -1.0544531 -3.3747923 -0.3762875 1.8676708 1.6532412 1.091881 -2.5490375 1.1684574 0.11840823 1.9111483 0.35558662 0.42859244 0.25712246 0.3216079 -2.128843 0.8369577 0.52259946 -3.0439239 0.068051636 4.174975 -0.6723844 -1.5542802 1.500749 -2.7615068 2.7460475 -8.685793 1.0164473 -3.2613258 0.91475993 -3.9919844 3.7206817 0.33668453 2.4353337 -3.660194 -2.5102894 1.5479848 0.7103338 4.823183 -0.15404984 -1.1666546 -0.75256115 -0.45855913 -0.22000849 1.0253674 -0.31055334 1.7123019 -0.83023626 -0.8784797 -1.4910133 -2.2617865 1.4830601 3.6481087 0.4531638 -1.2781634 2.0780184 0.022176564 -0.036046192 3.3776562 -3.3226182 -1.2972655 -0.38254607 0.44665867 -3.2262957 -0.18042931 -0.44863155 3.004805 1.0431241 2.5370767 -1.1427605 2.9845777 -1.9131484 -3.2079096 -0.7933277 1.2613199 1.0355482 2.600063 2.6063735 -0.42809322 -1.0028661 0.7989692 -2.3299587 -3.318201 -1.02936 -0.15018675 -0.31712955 4.349615 -0.5154422 -0.081371665 0.906763 2.8887932 0.59503263 5.2810793 -0.4721673 3.2033794 -2.3054721 -0.48838127 -5.372972 1.4338365 0.8209701 2.287532 2.3558738	7,8-diaminononanoic acid is an amino fatty acid carrying amino substituents at positions 7 and 8. Some of its isomers are naturally occurring intermediates of biotin synthesis, and targets of antimicrobial and herbicide development. It is an amino monocarboxylic acid and an amino fatty acid. It derives from a nonanoic acid. It is a conjugate base of a 7,8-diaminononanoate cation. It is a conjugate acid of a 7,8-diaminononanoate.
2826714	2.4013486 10.645863 5.5643663 -12.010623 3.750657 -17.003494 -4.577502 8.325501 -3.9147592 5.8177366 8.562898 -16.194859 -3.3677135 -1.614717 -1.0337932 -6.838359 -1.5858755 3.3566608 -24.832134 4.006945 -12.970045 -13.598049 -4.304735 -22.218756 -7.795747 13.747107 2.6222813 12.9017515 -8.119306 -12.504329 3.2812042 -8.874517 -0.5103978 13.460541 17.110222 9.684093 -10.258693 24.712978 -3.70426 11.770539 -9.715575 -13.22912 -1.9759283 -2.7011087 -15.980817 0.010157004 -4.4713354 8.943605 -1.4717042 20.24858 13.631309 5.170708 12.610966 8.127127 14.296116 -9.4899 3.1575446 3.1309946 -0.63119113 -5.6499233 -1.5893363 -20.530008 5.3738456 21.087423 6.6347 0.43550912 1.2550186 -0.96788067 2.1181743 -5.4223275 -0.4456123 0.2530382 -10.844608 10.678449 -4.1867285 -1.7988143 -8.122584 12.704321 0.4862014 3.7140949 -14.580299 -7.0324397 -0.8171405 12.064486 6.195946 -3.1157553 10.895691 6.7675467 22.06768 -9.47917 3.5581803 7.838726 7.130643 -0.6618068 2.5578017 -1.4931523 5.138836 2.2271943 6.7698846 10.849206 12.228053 7.762462 -13.2038965 -2.1749682 -7.4671307 7.741911 0.9600769 6.0157723 5.0216618 14.805448 -10.500849 8.842196 -10.033853 -3.8802772 9.325124 -6.658535 -5.2557 8.726956 13.81369 17.54909 20.820148 8.266916 -17.681406 -2.2862031 7.9524846 -28.278736 17.011486 20.578783 -3.7925863 12.221229 17.05286 -6.5794744 -10.968694 13.381123 19.730694 -2.9216962 7.845863 2.3545172 27.294607 3.0502381 -13.94214 1.3167788 3.2726824 9.783495 26.665892 -25.599745 -10.680966 22.248032 -17.265743 3.56716 9.439977 1.3671205 -14.569955 7.080131 -7.9657974 8.006532 16.87078 19.721281 29.963564 -3.4484928 -22.246468 3.157883 -12.404244 -12.6481085 14.37593 1.5613086 22.417635 14.93871 -10.289977 11.675639 8.950022 19.321234 1.2084497 -1.4486432 -6.007557 -0.40807748 27.199366 15.158536 -21.340534 -23.175087 -3.0348346 2.7332418 -12.263278 4.171344 12.33306 5.3669677 -0.3494944 -2.8680692 10.151618 13.988252 6.9970875 21.256311 -4.225965 0.8932191 -0.15923247 5.4874926 1.3500974 11.710364 8.451811 1.9613655 -9.174845 -1.3456336 8.010127 10.939765 5.2596097 -12.340326 -1.0889819 1.4643792 0.18519525 4.27872 -3.3144474 -3.2919898 4.2324233 -14.044002 -2.7547455 4.44105 -12.781011 -1.7427948 15.222854 -9.172731 -6.231563 7.802182 -6.924892 11.061876 -28.40839 -1.1186798 -12.01395 1.8698602 -9.35857 14.035327 -0.46905637 3.4082413 -8.141641 -5.6755204 1.4399096 -0.49285328 21.141226 1.7351406 -12.671553 -0.623633 -2.4544957 -6.30643 5.3021626 -4.94395 11.749507 6.788402 3.5610206 -7.9484982 -6.987785 10.986939 10.860329 0.77092725 -3.784276 7.361427 5.233766 -1.6523205 9.43312 -17.087671 -13.402347 -4.031016 0.65961117 -11.220198 -0.109413505 -6.6879263 9.548922 -2.0181167 4.7068667 -7.566044 16.799335 -6.68615 -6.7254086 -5.87993 0.40099972 3.281205 9.869508 23.242493 -7.172744 -9.514584 13.911624 -2.7135484 -6.697678 -2.8914366 -2.755648 -2.5605903 20.150307 2.5713553 -1.2761436 -1.9979447 15.859427 10.291502 15.094429 1.4597435 18.757107 -3.26264 6.49597 -18.63008 6.176076 -1.6082933 10.719579 9.98048	1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol is a glycophytoceramide comprising (2S,3S,4R)-2-aminononane-1,3,4-triol having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.
11741854	6.6563735 6.2926173 -2.4483278 -2.4136257 -4.423878 -4.170518 -5.364994 -1.2673358 4.363241 6.954513 9.724701 -9.0865345 -4.1342287 15.811285 2.9698346 -1.0144459 17.232487 -2.0799973 -11.641118 5.563007 -2.6347103 -13.428196 -8.347183 1.7665262 -9.7773485 1.8653694 -1.5623827 16.102577 1.1635894 -6.1092496 3.2831767 2.106761 -0.54274154 7.1532974 12.39378 0.4561553 -0.8230512 4.4965987 -4.3858833 -2.1336234 -7.895633 3.9302802 13.872076 -5.4544888 -2.6172552 -3.033005 2.8988523 -1.7355088 -1.6317133 4.8060384 6.9865794 -5.9712315 6.205314 1.0378907 2.460535 10.757887 -2.042223 7.102789 -2.2148762 -1.2916921 8.507756 -8.49723 -4.93951 12.97179 -4.422295 -3.3285792 4.2333837 7.050229 1.7427517 -4.233985 -7.3713856 0.5067867 -7.3617754 -1.604221 5.6075387 -5.7151895 -1.7098403 14.311658 6.1399655 6.0622487 -3.2009559 -2.3633485 -0.8083021 9.729627 2.36127 -6.3690443 4.9746556 -6.7602615 13.777821 -5.2622194 4.5647655 -3.3756108 -5.3867564 1.0799184 -2.7532177 5.776241 0.9039338 5.766271 -5.661168 -3.595788 2.4771218 -13.315209 -8.71022 1.0894601 9.127746 7.3768673 -7.2250986 -9.70567 -4.512323 9.547586 -9.91334 6.181912 5.7251024 -1.4049817 9.478501 -6.8033915 -1.1581141 -2.8964577 7.545704 10.045141 4.195235 4.1161385 -5.0518446 -2.6781297 10.447572 -13.8371525 11.398103 3.3963442 -4.893972 9.128857 1.0219694 1.9521271 -9.879651 2.3032181 12.115243 6.3783054 5.3975086 3.68446 9.710667 9.65981 -6.9192963 -0.056282505 0.99641365 5.070883 1.723786 -4.724608 -8.596605 5.998711 -5.5301385 -2.3746681 -3.8890932 -2.7908893 -9.195538 3.3873506 5.277173 -2.1485176 6.7842164 4.1942863 7.19376 -5.85816 -5.8732777 3.3006938 -6.0447416 -4.2535667 -12.837489 0.6809101 13.045849 2.5854964 -6.8458757 -6.386042 1.1094712 7.45844 2.3324592 1.223755 -4.988483 -3.8259895 -3.3187575 7.214726 -1.7796446 4.973553 -5.1996083 5.255742 -9.417705 -1.392574 4.362441 -0.40015587 -6.027556 2.0963378 3.9736893 2.0513017 8.931104 4.524666 4.269072 -6.8517566 4.674531 0.40547097 7.967481 -2.0388398 1.2561575 4.5594516 4.4986224 1.9182854 4.497285 9.688777 5.006446 5.4584265 5.4855757 -0.9340474 4.2575965 6.5770793 1.21723 0.5311588 -6.449654 -8.227416 2.4566298 2.921115 0.74501115 -2.6324217 -0.27319074 2.2944138 6.6204624 -9.367959 -5.2537184 -1.0563521 2.083007 -10.788707 -2.0168228 0.76408887 2.7680764 5.450244 0.042519882 0.9484847 5.935499 -2.6064432 1.2094953 3.081087 4.583817 -0.0138952285 -2.9514027 -10.374201 -7.7118335 -2.6484327 -8.943063 3.4647226 -6.287586 -3.0979147 0.032494172 6.7476983 -4.91138 -7.169372 2.1263611 2.7396207 -3.1190593 1.4790626 0.28068146 10.537436 6.7184105 -4.4619627 2.371463 -0.6872217 -9.866836 0.43991917 -5.8778744 1.2603965 -5.942618 -5.8562717 2.266727 -0.23424955 5.6473823 -2.1524253 1.1799778 -2.8180711 -3.1631608 11.194026 9.939946 0.1794439 -1.8737987 1.5869347 -3.6961474 -7.3623095 -13.464452 -4.786085 0.4166379 2.724286 -0.31262895 -7.10129 -14.305208 -0.8299522 11.908407 4.1159053 3.768171 -2.4306605 16.157135 4.133613 -4.0311503 -15.609492 3.4258456 -3.6969333 1.3251961 8.667017	Sesterstatin 1 is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a scalarane sesterterpenoid, a terpene lactone, an organic heteropentacyclic compound, a gamma-lactone and a secondary alcohol.
6436604	-0.78170764 4.04764 -1.0233016 -3.0232236 -0.26712096 -5.1630716 -7.423327 3.4225712 -2.618966 3.483679 7.655492 -4.2942886 3.116912 5.350413 3.167337 -1.4330469 3.6870823 1.0316559 -11.191063 3.3701954 -6.3532677 -1.4545504 -1.0835549 -6.5827913 -3.7833922 -1.2663772 0.30272806 8.835077 -2.3400242 -4.9407454 0.41887772 -0.15649289 3.7085292 6.06765 3.0624712 4.4732924 5.9190764 1.3905346 1.0013449 -0.52897525 -2.87754 0.119115114 1.1212091 -5.0143676 -3.180033 -1.3320239 7.0345573 -4.561409 -1.5141718 1.8141395 6.41166 1.122959 5.0054975 1.9563043 1.1734604 2.931324 -1.7724907 -3.3946605 -3.1413934 -2.2314022 1.2255989 -2.272556 2.5707562 5.2248387 -1.4554527 0.38943404 1.3906661 -0.46649075 0.054387517 2.329597 -1.3597257 4.0661263 -3.5148141 1.7495656 -1.925664 1.7289193 -4.4020696 2.8389149 6.4681664 5.3964953 1.7405545 -0.24041009 3.0316174 2.0749738 -1.071954 -2.4192762 3.2178943 0.09944405 7.367769 -3.0938764 -2.3988168 -7.148924 2.4069161 1.7023363 0.1873518 2.93742 0.44902813 2.2668624 -3.9153376 1.12983 0.46504596 -0.37204343 -1.584254 -1.9079747 1.2886698 -0.05598928 -1.7193966 -0.43097952 1.5117854 6.0002775 -3.7066805 -5.8742957 -5.7691584 -6.090467 2.6313484 -1.5188363 2.254548 3.4264846 1.9620075 4.9194784 1.9123971 -3.7985764 -3.1805804 -0.9012481 4.4433246 -5.2755523 6.422014 5.335184 1.3321632 4.8208313 3.2026863 -0.9970412 -7.847462 2.6927457 5.467529 2.1986232 -2.2667704 -2.846863 5.298549 3.903277 -1.3746423 -0.6437837 2.9121296 2.9410117 8.068955 -11.275037 -3.4982374 4.9104924 -7.3958573 1.0814729 5.359108 -4.2566195 -9.593624 3.092111 -0.31847882 -0.22383317 1.7692759 1.8802807 2.7111735 -5.504095 0.9635772 -0.016769957 -5.261389 -3.0999472 1.1568173 -2.566883 10.959639 5.112298 -3.2817845 -2.0462837 -0.011409592 0.77096194 5.44213 -2.1767888 3.8778079 -4.3696227 5.013814 -0.6173809 -3.8407724 0.40735263 5.9187975 -2.0234194 -3.1464942 -1.2382455 5.1717606 -0.5339254 -6.379129 1.7513257 -2.2482243 -1.1513071 9.183387 -0.39621907 -0.52548486 -3.6257823 1.0239215 0.2488975 1.2610164 -4.4538155 0.3576766 -0.80927837 4.024442 -5.3934884 2.9774885 0.99653953 -1.0691887 2.7921793 0.053588435 -3.0075846 7.5012507 1.7702763 1.375651 6.215001 3.5673592 4.2824993 4.0600004 4.102319 -1.8472489 3.8905566 0.59293836 0.49874437 4.529867 -9.252952 -5.499804 -1.9270363 -6.158493 -0.025063157 2.9315047 -3.048218 2.8762636 -2.2288995 1.8889401 8.491877 1.2557758 -1.3752711 -0.43084607 0.606358 -0.99471694 0.786909 -0.056447864 -1.0489566 1.3005642 -2.0925336 -0.82973135 -0.13581103 -0.29882666 1.0270681 2.4939232 0.09309104 -5.9388566 0.6535815 2.8869567 6.780093 6.292223 -0.6030115 -4.725933 0.047353894 2.1388469 -3.8202186 0.25461656 -3.333796 -1.9771149 0.911882 -4.3185034 1.092204 -5.0377884 -1.7179585 0.11932731 1.3390177 2.6626494 1.7610722 1.7716851 -2.1002002 1.3022468 5.4042115 9.311973 -5.9866138 0.5611074 5.074277 -1.6955065 0.31214255 -5.620154 -3.5555754 -5.066655 5.29769 2.6965697 -1.4440924 0.5168338 -2.5043764 2.7041087 0.39367956 4.59769 2.9862573 5.784863 -4.79707 1.2756493 -5.0066447 0.67232543 5.519602 1.4190365 0.85076684	(1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol is a member of the class of triazoles that is 1,2,4-triazole which is substituted at position 1 by a 1-(p-chlorophenyl)-3-hydroxy-4,4-dimethylpent-1-en-2-yl group. It is a member of monochlorobenzenes, a secondary alcohol and a member of triazoles.
439268	0.86600924 3.0443285 1.6565799 -0.09431665 -0.40444362 -6.8341637 -0.45975718 0.29008088 4.012153 2.2972846 -0.0662737 -2.1574204 -3.1183095 3.736448 1.2359161 0.13349777 2.6398454 -2.371556 -9.274862 4.359439 -2.2092872 -5.69086 -4.15114 -1.6362159 -3.8204663 0.97810704 0.7056855 2.98389 0.7387175 -1.8443546 0.8218661 -0.35780066 1.3576745 3.3899 6.9012737 0.053344946 -1.7664268 3.1770124 0.10156227 -0.6282394 -4.900852 1.2832417 0.67467916 1.0876548 -1.2253361 0.6009652 0.27349746 2.4533806 -0.22336619 6.5920687 2.0931032 -1.9625471 3.4292054 -0.34577978 4.3213186 0.095025554 -1.3751937 3.0703917 -1.32287 -0.8602003 1.8757932 -2.4982545 0.41272137 3.100702 -1.914167 -1.2583249 1.037072 2.1929388 -0.47965246 -3.888761 -0.018957023 2.3456924 -2.935222 1.6267494 1.1174965 -2.273511 -4.927326 4.6814976 -0.47700536 0.41929865 -2.5776963 -3.002715 -1.1859688 1.135424 1.3369198 -1.2296999 4.1831326 0.10060392 3.1099377 -1.6618181 0.47134948 -0.31579274 -0.02283406 0.43091342 -0.35641906 -1.0081472 2.727702 0.97558993 -0.23774911 -2.2733498 2.5915086 -0.09646929 -4.8815207 -0.6387945 4.1897683 1.9027724 -0.8266799 0.9335482 0.31792966 1.7934076 -2.8210793 1.1940478 2.9924936 -1.0839535 5.526122 -4.0714355 -1.8887633 1.4575309 4.153406 2.6022782 3.1571388 0.8911922 -5.141473 -1.2302083 1.9635236 -6.564326 4.8192744 2.8570206 -4.5610023 3.0125034 -0.24079466 2.0512605 -4.7995315 4.7821293 7.692442 1.3720877 3.0345175 -0.43727428 4.7759056 5.104135 -2.500977 0.5400476 1.4937141 1.5012703 7.2938337 -1.6543716 -3.715109 6.1216707 -4.6570306 1.4019574 3.478451 1.6370102 -4.264879 0.55724394 -0.11569432 1.9898206 7.1127133 3.832025 6.4859424 -2.0904822 -6.666985 -0.069838814 -3.4124146 -0.7238161 0.43408084 -1.0202374 9.908373 2.8615563 -3.65771 -0.51200634 2.267533 3.9024098 2.721793 -1.2589321 -1.1437839 0.72817063 4.5990973 4.376131 -0.25818843 1.0688863 -3.3323822 0.58925945 -3.7839794 0.6132612 0.736192 -1.4692532 2.0372736 -4.0335317 0.77036285 -0.53503984 2.800839 2.5431552 0.51560605 1.2219841 0.041320942 3.9725485 0.79614115 0.5278721 0.47990936 1.4665337 1.2078699 0.19569902 2.2076752 4.2469954 2.5819316 0.07330195 -0.6719284 -0.70714825 0.15341035 3.0476975 1.8392253 -0.2567659 -3.3670957 -1.355278 -1.7103525 2.9665236 -0.2205171 -0.13306087 1.3009497 -2.870052 -0.83389086 -1.4486934 0.031740487 3.3945432 -1.2009734 -3.9147832 -4.0226164 0.6242951 1.6348956 0.405279 1.094532 -0.14409976 1.5752105 1.8000528 -1.3127806 0.2558885 4.4508004 0.21935906 -4.1522646 -2.8058178 -2.2335365 -1.4651092 -1.14665 0.54646057 3.0455263 0.90273076 -0.10417238 -1.512051 -0.83125997 -1.2818949 1.9933019 1.2535824 -2.5376947 1.629007 3.3277664 3.0364037 0.57135624 -5.419123 -3.0866241 1.0464797 -3.2323024 -1.9615521 0.428419 0.41488516 0.078377604 -1.9957956 2.9188604 0.26672456 3.2690365 0.06489442 -0.021543905 1.1194001 0.24029014 -0.8623052 5.780043 5.3199043 0.4540909 -3.0239055 1.6427418 1.5692173 0.7341549 -1.7141476 0.8256054 -0.31550673 2.5868993 -4.2447796 -2.9804714 -2.04806 4.3560867 1.6139504 0.55556595 -2.515846 7.2602725 -0.21600251 0.9924417 -5.877113 -0.09623265 -1.1642488 2.6947718 2.2263567	2-deoxy-D-glucopyranose is a 2-deoxy-D-glucose that is D-glucopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite. It derives from a D-glucopyranose.
108086	-1.6559772 4.7881274 -3.829112 -0.26332232 -2.4759421 -7.312517 -1.9077083 2.305304 0.79305077 0.7645759 -0.052859753 -4.824341 -0.59577364 4.428156 0.44171765 0.67044234 3.6656606 0.9596709 -7.339479 5.809901 -4.564032 -5.028115 -1.850076 -8.099027 -1.2836803 1.4310137 1.157568 5.1765575 -2.2880797 -3.142669 -1.0918249 -1.540121 4.6450715 7.289579 4.1389747 4.7939763 -0.8519441 3.866304 -0.30681893 3.3775263 -2.9352884 3.1426356 1.2796507 -2.299702 -2.5714674 -1.8835305 1.7274662 0.9530816 -1.1451986 3.9773605 4.3627205 -1.0218883 2.0442853 4.5014167 1.9667538 -0.05061552 -0.9115993 -1.1652278 -2.4451656 -0.33856365 -0.5472965 -1.0606871 -0.4931401 4.7354317 -4.8191824 0.48274374 0.9083855 5.6445303 0.8873775 -0.7929838 1.9113508 5.465351 -4.3969016 -2.8499885 -0.4118042 -4.803008 -6.7915854 5.0713873 5.1039486 5.76093 -1.070977 -6.7970424 0.6792695 4.312643 1.8629646 -3.4522262 -1.2169378 1.8539451 4.2709384 -3.4019692 -1.4886695 -0.5466724 0.18094935 4.2044463 -2.1722748 1.666132 -0.45444942 -2.092526 -4.450749 -2.2616642 0.87024385 -4.985638 -7.725292 -2.8391793 5.6221995 -0.85099274 -2.4591203 -2.8178718 -1.895914 4.4845667 -1.1126441 -2.751106 -3.2906082 -2.7886786 4.982262 -5.494929 3.5026343 3.2141387 2.5910003 5.6290646 1.8796957 0.40015495 -6.7333856 -4.155717 6.177163 -5.364717 9.448233 4.198555 -2.533577 3.0556083 4.19279 0.91320705 -8.642108 4.4135594 10.420366 2.9219687 2.1395133 0.016287848 9.766592 7.336065 -1.7403114 -3.401546 0.41268864 5.853142 8.401288 -5.224446 -3.4818814 5.3210692 -4.4921203 2.7494402 2.89962 -0.29025695 -10.417704 -0.8213723 0.32341158 -0.40726528 10.326522 1.5993044 5.008191 -6.4345465 -8.374224 0.5882898 -5.2708783 -1.8644421 0.89063704 -6.0809584 11.828364 5.031204 -5.7494516 -1.3919547 -1.1187341 0.49267742 5.909322 -1.2694817 0.9730823 -1.3571646 5.8109946 6.6134744 -1.7883632 2.0083385 3.0834868 -2.5274706 -7.160945 -0.03895633 5.2613697 -3.1771457 -4.1704626 0.41819942 1.6194497 0.3267276 8.680756 2.7185373 2.32542 -1.5500503 -4.7167735 2.1736982 5.9121604 0.4638107 0.51620054 -0.89323956 -2.0793128 -3.9869645 2.6969914 6.2146506 -0.14878227 1.4634929 3.2306454 -1.0907545 2.7232962 3.8618376 2.262875 3.8151798 1.729805 -1.2573775 8.55287 1.7108262 -3.1355913 -2.8909883 0.9682455 -2.114109 1.3258772 -4.07182 -6.4251804 1.7083813 -7.58444 -3.5715337 -0.053410783 0.19103503 -1.8780813 -1.488981 1.1149957 4.0800796 -1.4116542 -1.2816021 -1.3189098 1.051393 2.7002716 1.1820685 -2.1884906 -1.2094693 1.0137367 -5.34253 -5.468373 1.4279767 -0.52576315 -5.230015 3.2597656 1.7310888 -2.7873468 -0.85766435 8.026094 3.4061408 -3.0371273 2.1472795 -1.5644311 1.526867 6.4835973 -7.687715 0.09099212 -2.8017824 -2.6977227 -4.9331875 -4.3200665 1.3430511 -7.331555 -0.83922094 2.0648842 -1.3551499 3.338565 -0.616564 -0.18726508 1.3196044 1.97646 6.4979973 5.5891676 -0.6190005 -0.17864156 -0.56582147 -2.662068 -2.331256 -7.0744963 -2.6685936 0.34352013 1.2068247 2.9189286 -5.3318043 -0.90892214 0.0068615824 6.310242 -1.005301 3.8528717 -4.775632 8.579681 -2.5025887 -0.74018884 -5.971391 2.2248437 -3.6881096 4.5975184 5.5174913	Acromelic acid A is a pyrrolidinecarboxylic acid that is siolated from the poisonous mushroom Clitocybe amoenolens. It has a role as a NMDA receptor agonist, a fungal metabolite and a neurotoxin. It is a pyrrolidinecarboxylic acid, a tricarboxylic acid and a pyridone. It derives from a L-proline.
131953077	1.7115598 12.784169 5.6581993 -14.94174 5.0333095 -20.43837 -7.39432 11.19824 -6.7857814 7.259877 9.656099 -18.525877 -2.9749186 -0.46643415 0.0859174 -8.554095 -1.9244123 5.861533 -27.707348 4.692743 -15.537601 -13.621113 -4.8881216 -27.534876 -7.8570986 15.840046 2.4390774 16.466503 -9.8899765 -13.811046 2.2020411 -9.9412365 0.3264984 13.838104 17.361832 12.167524 -10.024458 28.259514 -4.879666 13.226202 -11.605701 -14.825505 -0.30039617 -3.724987 -19.518866 -1.6427087 -2.714592 8.3945055 -2.87969 21.909395 17.191519 6.47848 14.2603245 9.502954 13.714258 -12.1590185 2.1086407 0.90377796 -1.9488446 -5.5335584 -2.3855164 -22.178045 4.6210413 23.659445 8.385559 1.6881411 -0.8419557 -1.2041405 2.3260896 -5.3109975 -1.0994458 1.3148254 -11.684492 13.086862 -5.0490055 -2.3594134 -8.64631 15.390049 1.5144652 6.4196506 -15.058054 -8.382047 0.51095116 12.403061 5.160321 -3.4083393 12.9600935 6.0585027 26.034687 -10.634891 3.9386976 6.9360886 8.734411 -0.99312335 3.0404174 -2.4795084 4.2476764 2.0263696 4.3379364 12.844686 12.228658 8.526832 -15.268127 -3.6870027 -8.045942 9.325938 2.1835263 4.6045876 7.4858875 16.366184 -11.3616905 8.718553 -13.496816 -4.738362 11.779825 -8.978165 -3.1070616 9.368436 14.59233 21.517843 23.117788 9.157717 -21.648281 -2.4333982 11.844637 -33.668552 18.307186 24.416384 -2.495651 12.341657 21.44088 -8.19278 -12.837798 13.897836 22.347708 -2.7161765 7.548359 0.5835639 29.135723 2.9858966 -16.413572 2.194122 4.2673483 12.0529995 32.487644 -30.687199 -11.870645 24.525759 -21.353521 4.68812 14.988713 -1.8464959 -18.981308 7.834646 -10.463365 9.573736 18.440998 21.414856 33.076195 -5.972966 -23.859129 3.4742436 -14.411656 -15.1938715 17.533886 2.0340137 26.522688 17.660793 -10.991751 11.992803 9.0153055 19.091028 3.140785 -1.8682544 -4.745735 -2.9730759 31.373735 14.655574 -27.59965 -26.476149 1.1973674 2.881803 -15.072156 3.5845222 15.189318 7.321771 -3.140299 -1.7753611 10.367967 16.045088 10.675031 22.273636 -5.836432 -1.0187476 -2.7335317 5.2244306 1.8569105 13.979782 9.731924 1.9140823 -11.436913 -5.270554 9.182307 11.991566 6.0633717 -14.900071 -0.33177388 0.8038066 2.4955845 4.893194 -4.195379 -0.54757166 6.083279 -15.654107 -1.4517001 3.782056 -16.29424 -0.5831817 17.168974 -11.603168 -5.726591 5.3010173 -9.932653 10.248968 -34.77801 -0.14693537 -10.228006 1.2413539 -10.821226 14.954584 -0.5283192 6.935632 -8.608092 -6.515073 0.16267234 -0.8062276 22.269543 2.1114295 -12.233386 0.19142506 -2.8387983 -9.406061 4.3459044 -5.732232 11.94117 6.627367 4.9634404 -9.127233 -9.445356 13.840157 12.373317 2.8787098 -2.579255 6.989506 3.516617 -2.078825 11.9547415 -20.915916 -14.914092 -7.244514 -0.27938247 -13.189629 -1.8352422 -6.1004925 8.103223 -3.4964774 3.6490753 -8.7734165 18.11787 -5.4164867 -8.121148 -6.7133036 1.052131 6.441607 13.423662 24.39882 -7.3640223 -8.774619 14.739235 -4.218121 -9.824253 -6.818313 -5.7887454 -1.4289796 22.89354 2.653733 1.2783535 -1.7139412 18.83951 11.047633 16.900656 2.5434532 20.846174 -3.0528526 8.059361 -20.241331 8.681119 -2.1106184 11.896042 12.7126	N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-11-phenylundecan-2-yl]hexacosanamide is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 7-phenylhexyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.
92097	8.914381 3.6325283 -1.0877745 -3.150243 -5.8151712 -1.7353681 -5.8212442 -2.5561545 3.441981 10.249067 13.71739 -9.923513 -3.8835151 16.826258 5.464569 -0.23040995 18.871477 -3.619842 -8.937714 5.582146 -2.983323 -15.368264 -9.762976 3.4443307 -10.709513 4.4236555 -1.9583397 18.01998 -0.32476515 -9.950904 3.5555575 4.1139464 -3.3251219 7.4166603 13.58239 -0.12939312 -1.8691466 5.7850847 -6.3750877 -0.9184239 -8.336473 6.1968546 20.900465 -5.39116 -2.4748907 -1.1122727 1.6344547 -1.4822481 -3.0581584 4.521049 7.051288 -9.140377 5.659545 -0.1734524 1.9499295 14.093747 -1.0102208 11.733512 -2.0462034 -0.22427638 11.699687 -10.035705 -5.13228 17.872192 -6.2840986 -5.631038 2.364788 5.4549527 1.4219224 -5.35664 -9.459906 -0.6922074 -10.109193 -2.9831843 7.51496 -5.8141885 2.5013463 13.815375 5.2506227 6.287857 -3.1197715 -1.6130513 -1.3087741 11.349505 3.355989 -6.2554855 3.8092926 -8.6335945 13.887555 -3.8544364 6.9047465 -2.436545 -6.3090825 3.2421408 0.2809912 8.384048 -1.3897194 6.3846326 -9.127843 -4.0200286 0.9158515 -15.813396 -6.4743977 3.3256996 6.777657 8.73286 -9.14761 -14.292551 -5.468772 12.032983 -11.013 9.401493 4.2532167 -2.0754833 9.281517 -7.4090457 0.39525318 -3.9404733 6.9714427 11.922547 3.952691 6.5313597 -3.2990043 -2.6617653 13.752618 -14.768713 11.2999525 2.451455 -3.8236203 10.69095 0.34640047 1.7457166 -12.344852 2.010287 10.246919 7.2753167 4.30414 4.1771183 12.652855 9.9294405 -8.894693 0.5855871 2.2779593 5.6215134 0.002033487 -8.913466 -10.535462 5.75867 -3.9802756 -1.4452367 -8.95524 -3.5480886 -7.9229574 3.8174443 8.046986 -2.4524763 4.0581794 5.9920497 10.038067 -6.0957475 -4.4239006 3.310469 -7.33333 -3.3733966 -16.909908 2.9480238 11.104697 2.4430103 -8.117354 -6.5336046 3.4969914 8.26859 -0.6834618 2.1768672 -4.408512 -3.9236214 -4.6812143 8.345187 -2.7402241 3.722563 -7.2324 7.1025004 -9.8095875 -0.75786626 6.534894 0.22206983 -9.2615385 3.013101 2.3739555 2.0088842 10.400385 5.2995563 5.2510066 -10.333465 7.542404 0.15592107 9.379404 -3.4830072 2.4250965 4.141367 4.804602 4.589697 6.5122194 11.001643 4.4269276 6.418439 8.764783 -0.5677777 4.390629 7.4046865 -0.026124269 -0.92773813 -9.088768 -9.438108 4.5588574 1.6700162 1.2208109 -3.527102 1.3569784 4.2807684 8.835608 -7.8512206 -7.5034795 -2.5359173 1.740476 -12.991951 -2.6435146 3.1342065 3.239371 10.108494 -1.8284568 1.6469692 5.5005245 -6.723141 2.9488149 4.404851 4.7446938 -0.98313403 -3.3099012 -15.269907 -7.404604 1.3846436 -7.854678 3.6276703 -10.777063 -3.1091008 -1.3747334 10.023247 -5.866904 -7.500122 0.52406144 2.4210336 -3.2402973 0.057034597 0.7366815 12.552377 7.1886735 -4.41924 4.2372866 -1.512579 -12.610709 3.4422371 -9.56585 0.27135167 -5.9644146 -7.6379485 3.5611234 -0.9539144 7.3630176 -4.458047 1.3628306 -2.526819 -4.856449 14.751753 8.428297 -1.64099 -3.2989798 3.4206164 -3.66068 -9.032109 -14.476529 -4.5975533 0.36266083 1.2135283 -1.5492274 -6.7284985 -15.963535 1.0781987 13.127789 5.978574 7.302333 -2.0733328 17.387394 6.3376174 -7.247601 -16.832327 1.7350531 -3.673825 2.1710782 8.927193	Taraxerol is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an alpha-methyl substituent at position 13 and a double bond between positions 14 and 15. It has a role as a metabolite. It is a pentacyclic triterpenoid and a secondary alcohol.
135886618	-0.32841983 7.229956 -2.220341 -3.7226653 1.9122972 -6.571805 -9.010434 3.1288412 -6.46503 4.190784 8.143275 -6.0708876 2.711478 8.04768 5.1922646 -2.7669704 2.4951801 2.0430832 -9.76931 4.5789847 -4.2104197 -1.2267809 0.602719 -6.579613 -0.40694776 -1.2971777 -0.18509115 7.4755096 -2.2958689 -4.4088626 -1.39193 -0.7017457 2.7046185 2.3495097 1.4547788 3.7384663 4.7051606 1.4927595 0.8565414 -0.83436644 -2.2999864 2.73219 1.8509346 -3.4655924 -1.7199844 -1.6060743 8.528841 -4.5496573 -0.9963829 1.2465482 6.522643 1.0272135 1.6939341 1.4744533 -3.6330886 -1.0724562 -4.98944 -4.2682624 -4.5289197 -0.066701144 -1.3883024 0.832646 -0.39538658 1.8241314 -0.9753024 1.8597348 -2.4007118 0.100853086 -1.5896893 1.1195965 0.8447312 2.2330427 -2.865052 0.7118829 -2.0334795 -1.4615144 -5.031381 7.3503647 5.822077 7.2775483 3.0570703 -2.7783566 2.0866592 -0.49633852 -3.9090288 -0.9938121 -0.3903651 -3.4999578 6.649174 -2.4911764 -1.1596266 -8.317808 0.6971988 0.60585415 1.1919943 0.782525 -1.1417271 -0.46426532 -7.5818305 0.5435103 -2.4892666 -4.273105 -4.348425 -1.864893 3.1532469 1.6826649 0.73711723 -4.3458447 2.6899467 -0.60798824 -2.1228096 -4.339938 -5.3695164 -4.414948 7.145546 -4.154858 3.842914 2.6206589 0.5322032 6.2816124 2.0519304 -1.8425596 -4.313391 -1.401424 9.224211 -6.3736167 4.263706 5.6364074 -0.44259727 0.906556 4.0929284 0.39933077 -7.5445905 -0.44723225 5.9416327 3.846683 -3.2299025 -7.353098 -0.32141238 5.259051 -1.953094 0.62122196 0.27921295 4.413706 9.040351 -5.755796 -2.179843 1.1709578 -6.921755 1.2009726 9.576752 -5.878466 -12.118517 2.651804 -2.4007113 -0.40931788 1.0498428 -0.4150315 0.67532957 -8.335557 0.2833748 -0.37315106 -2.8872712 -2.5681984 6.81075 -1.6055781 8.940458 4.429799 -1.3645958 -4.001338 -1.0387162 -1.2786977 5.905542 -0.4237808 3.5381327 -2.455858 4.004798 -2.5383544 -5.744142 0.92130184 8.460498 -2.0017748 -5.9607515 -2.774281 4.0125284 0.02042897 -7.748885 1.9173726 -3.699418 -0.93652207 8.298822 -2.2272747 -0.83692294 -2.6956587 -4.4907856 -1.4102542 4.101659 -1.1754726 -0.4956952 -1.1089061 3.5624084 -9.789019 1.4158881 2.178389 0.8530083 1.2864633 0.9290378 -3.968439 8.714263 2.0595105 -1.1660218 9.164269 3.588544 2.6055555 5.468982 1.7939504 -1.2487022 2.6861038 -1.5788676 -4.1669164 2.7482271 -9.4215 -6.952817 -4.0474977 -7.121455 1.691463 6.7099657 -2.9565687 2.51663 -3.0847752 2.2542183 9.756034 3.1152034 -3.0840602 -3.5994556 -1.0248399 -3.9526584 0.38363355 1.5290167 -2.1441844 -0.5110676 -6.2261662 -2.9499438 -0.4631053 -0.56737614 -0.97384524 1.6870725 0.28236192 -3.9574056 3.9780045 1.0952476 6.9071813 4.323139 -1.1880147 -4.1568093 -0.8135161 4.2767963 -3.9156537 -0.28105524 -7.053092 -1.3315774 -3.5779643 -7.9486647 3.2740037 -6.996705 -0.09590655 -1.7772434 1.0612868 0.8521149 5.5525465 1.8415668 -1.8857911 1.2516968 7.5773735 8.227155 -4.0772295 4.6326404 6.328853 0.9251359 -1.1854792 -7.155746 -6.7268534 -3.9751701 7.821235 2.775481 -2.085979 5.83416 -1.2177154 3.7764843 0.23914361 -0.119637355 1.6260276 4.717307 -1.549906 1.850074 -2.7113335 1.7135648 1.3484638 0.67247427 3.2510567	Quininib hydrochloride is a hydrochloride salt resulting from the formal reaction of equimolar amounts of quininib and hydrogen chloride. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. It has a role as an angiogenesis inhibitor. It contains a quininib(1+).
24850702	8.319923 7.3045435 -2.0461328 -6.101065 -6.785891 -8.309773 -10.232063 0.32261962 1.4778485 12.920762 17.418304 -13.304005 0.4906065 19.170427 9.455666 -1.2614876 19.643867 -2.9873564 -14.6203785 8.735346 -5.730391 -19.155617 -10.337805 -2.8285005 -10.577097 3.0893564 0.73724586 23.77772 -3.5403 -13.191952 1.922174 0.89351606 -2.4030018 8.991625 14.419369 1.9625977 0.8892755 8.092641 -6.5002823 1.1984224 -8.816371 9.35135 23.7761 -8.363913 -3.2668626 -3.3534358 3.9664223 -3.0286083 -4.7683444 5.9706426 12.545493 -8.399991 5.219554 1.76585 0.8455198 13.305353 -4.052376 9.922883 -1.7244364 -0.31609136 10.020668 -9.490205 -6.249115 19.13288 -8.000941 -3.8242352 3.4285333 3.9320362 2.3606303 -3.7645583 -5.6592517 1.0770539 -12.521674 -2.2738516 4.433323 -6.845872 -2.9070623 17.868982 8.977771 12.417696 -3.1432269 -4.525502 -0.35126382 11.289045 3.136956 -8.237477 0.18004197 -8.750299 17.867971 -5.2830954 5.3889213 -5.6108685 -4.899361 4.77378 0.3382145 7.304797 0.71590644 3.7173033 -15.6336 -4.7422957 0.97597575 -17.516106 -9.815263 1.0280082 7.00538 9.4550495 -8.989921 -18.177505 -3.0412383 11.254639 -11.802005 5.8322215 -0.82493746 -4.1584587 12.908046 -7.6360025 2.760552 -1.7562599 7.4417186 15.277976 5.232201 4.5033603 -4.5847316 -4.5651817 17.37055 -18.5904 13.725939 7.0171237 -4.505798 11.524012 2.8813136 1.8780739 -17.339155 2.2080226 14.652628 9.281481 1.4680715 0.4190952 16.15754 13.023918 -7.92351 1.2221682 1.3434124 7.3532085 7.3769164 -17.7249 -11.285637 6.0739727 -6.699041 -0.50002337 -4.8942747 -6.2530265 -14.2889595 4.8055983 7.5021973 -0.6257869 5.653591 7.954131 11.35208 -9.418797 -6.2290053 3.2231371 -6.0494075 -5.4247866 -12.21359 1.515577 16.336727 6.733058 -11.7158785 -8.255 4.1067433 10.249223 2.284197 2.982939 -2.5872889 -4.686503 0.40615392 8.455203 -5.8840723 3.126208 -1.9103463 3.9712007 -15.614787 -2.6946857 8.803291 0.42718595 -15.538277 4.54044 0.35259718 1.7937603 14.69129 6.0501184 6.332993 -9.559669 5.4035816 0.08688378 15.22486 -3.7419941 3.1764047 3.405066 2.7115078 -1.079891 8.050851 13.554995 3.4095237 4.8327894 10.814717 -3.5227783 9.807511 8.362243 0.4050045 2.1572077 -7.7226324 -10.286142 7.7622933 1.5127547 -0.8330743 -3.795336 2.7245245 3.0139186 9.110442 -7.9173665 -13.476175 -1.9635116 -3.656582 -10.8462715 -0.5074234 5.327419 3.8129883 9.26853 1.4502914 8.889924 5.9686213 -10.404627 1.5756395 4.4008465 3.199542 -1.3353869 -4.984682 -17.481466 -6.579907 1.0085492 -8.043832 3.4199805 -9.361813 -4.8468575 -1.82107 8.8293705 -8.137601 -6.409715 2.273416 6.694524 -3.2004967 -0.44178706 -1.808101 10.371773 8.756455 -6.4303565 4.8816013 -4.9209504 -11.50602 -0.64598775 -12.361921 0.3898487 -9.610139 -7.1820927 4.9917555 0.13199456 6.5237474 -4.1838527 2.387848 -2.2610095 -4.795593 21.24669 10.078021 -4.177092 -1.767466 8.135248 -2.5026944 -7.820993 -19.662779 -5.519441 -2.4294536 5.1929536 0.6700064 -8.1613035 -11.187206 0.967148 13.718037 6.6380033 9.668719 -1.1637813 19.435408 6.077875 -7.25321 -19.087765 3.6129198 -5.1088285 4.506156 10.936823	3-beta-O-(E)-coumaroyl-D:C-friedooleana-7,9(11)-dien-29-oic acid is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid. It is isolated from the stems of Lagenaria siceraria and exhibits cytotoxic activity against human hepatoma SK-Hep 1 cells. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, a monocarboxylic acid and a cinnamate ester. It derives from a trans-4-coumaric acid and a D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid.
49791945	2.280324 7.692714 2.6724868 -2.2801852 1.4443418 -11.848459 -2.3688302 5.877812 5.1000247 3.5874577 3.9237564 -6.162392 -3.265804 5.7128816 1.1411792 -4.6486044 1.7675996 -1.7855866 -13.106384 6.3672085 -7.7864275 -7.6035285 -9.710591 -4.5587564 -5.7697334 2.598026 -0.23966457 4.2587504 -1.2089643 -6.9128456 -0.90689814 -1.4453672 2.876044 3.810326 8.210827 1.0443578 1.4354378 6.978576 0.42404237 1.3929322 -7.598293 0.8937537 -0.32722116 -0.932151 -5.080905 2.2746994 3.1194603 -0.45603096 -1.8226157 3.4979153 8.198541 -2.0478446 6.6492825 4.465272 8.010807 -1.7529337 -1.0292659 -2.4694362 -5.313439 -2.1696053 2.997462 -4.75184 1.4806265 2.96006 -2.2366638 0.92953396 2.0058496 0.5718574 1.8439995 -2.1777034 0.7054368 2.642385 -6.255022 0.6049946 -1.9812964 -0.5659322 -8.2151785 3.7953663 1.0649107 2.9078677 -1.6018684 -6.3221397 -0.6288102 0.89242226 -0.014952451 -0.47089198 6.967105 4.7587833 3.447333 -2.7413206 -2.765807 -0.3190422 1.5024577 -0.3584704 -3.3970094 0.685831 5.992404 0.18480301 0.1453067 -1.4571383 3.5255153 0.4773414 -7.657257 -1.4172295 0.8933427 -1.1513222 2.2580695 -2.330801 2.7854931 6.0936975 -4.6493454 -0.4130712 -1.0852474 -0.9231974 8.505276 -2.1201017 1.035935 -1.0898721 7.161203 4.316577 9.210926 -1.8560911 -10.967967 -0.83244437 4.453666 -10.005796 10.8536 6.4780836 -1.0701861 5.9041038 3.6157603 1.3907886 -7.430646 7.8286753 12.045999 3.2568548 6.022753 -2.1157668 10.552183 6.7695847 -0.25282037 -0.4763515 1.6622539 4.7516413 12.441675 -6.5616045 -1.9140241 10.739924 -7.2968335 2.0879436 7.4353056 1.3099519 -10.6277 -1.849368 -0.8442315 3.1383533 9.31073 6.652136 9.006425 -2.8750198 -8.123669 1.0679486 -8.277424 -2.9282706 2.826899 -7.034632 14.426049 3.5147223 -6.3985023 0.60824406 3.6672513 2.9524283 7.0941777 -2.9167886 0.52555144 -1.5254322 6.9629817 4.090795 3.6673908 -0.05998729 -0.1360785 1.2954894 -3.4779007 -2.1143377 3.3343267 -2.97207 -0.034210876 -2.0651293 0.3763894 -0.6991292 7.0908723 3.7582455 0.12540083 1.1824852 -4.0542645 2.778096 0.1015636 -0.8052125 -1.9480948 -0.86346555 -3.238777 -3.8623767 3.9274936 7.40726 2.3031247 2.1569173 1.4549845 -1.2332605 4.366726 6.4237947 1.5835812 -0.26660642 -2.410782 1.3647542 -1.2061431 3.306495 -1.5699692 1.6703163 4.2180333 -2.0379248 -1.2570363 -5.923772 -3.8086305 3.406251 -5.2573 -5.891099 -1.5274386 -1.8398434 0.71540755 -2.1655667 -0.4688119 4.2689853 0.12092003 0.3078603 -0.5755695 -0.4289038 7.501549 -1.4288871 -2.5447593 -1.3100358 1.6540178 -3.1738667 -3.8739383 -1.8549985 6.5271697 -0.8419142 1.2580073 -0.73381114 -1.8603942 -1.9863012 4.8269944 4.028553 0.47984752 0.47807628 0.7084946 4.9120717 0.9537077 -9.170632 -3.313893 -2.6293795 -1.2711673 -2.685953 1.1259328 0.65080893 0.1408272 -1.9615998 0.85908526 0.98183143 2.8937442 -0.20863882 0.024704993 3.5845494 6.1369467 0.6206106 10.564032 3.364674 2.8386152 -5.7512684 -1.225123 2.1809132 1.7146686 -4.9030824 -3.7539876 -0.5191639 4.986027 -6.3164535 -0.2892347 -4.2150936 4.078307 -0.8849226 6.36877 -0.71422553 7.4016376 -3.5876997 1.9660612 -6.063163 -2.6961725 1.8873479 3.9895484 3.8882463	[1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-) is trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid.
5281692	-2.3005817 1.7931966 -2.4203212 -2.7273953 0.6493672 -8.547879 -3.9132342 3.6379666 0.71021515 1.0848532 8.296503 -9.062504 0.1946156 12.170109 8.253022 0.43924427 7.01179 0.049396716 -12.630535 4.7947593 -4.1064215 -7.933629 1.1746565 -5.629111 3.643508 -1.140416 -0.27832332 8.532793 -3.375312 -1.7839518 -1.2887167 -1.0562423 4.9943805 3.8333056 0.75833076 4.1722417 0.236102 2.432574 1.6742587 -2.0125124 -0.9068947 0.88904905 -1.2331684 -8.095749 3.0701098 -1.0433131 8.63541 -3.8824906 3.048356 8.972561 5.499524 0.9327948 2.912603 4.9464245 -2.5088277 3.1726952 -7.867497 -4.055297 -2.7444565 -1.7469568 -3.6616895 -3.461053 -1.5082568 0.6410868 -0.99445575 -1.0641584 1.5411477 2.882597 -2.595537 5.8811116 4.727375 -3.088461 -0.45254767 1.1957706 -3.1983697 -5.9595184 -6.5959845 11.532489 8.884499 7.6195016 1.1007931 -5.667381 -0.6096324 -0.3241352 1.0459968 -0.60324055 -0.5714191 -2.5466435 10.328214 -4.14621 -1.0351114 -7.9484925 -1.4185247 -0.3516068 2.3744674 1.1364558 1.6241208 0.3942532 -6.3758535 0.76051974 0.20023492 -8.401588 -8.916592 -2.4501445 6.5235066 1.2142595 -0.7384624 -3.1034725 2.7528286 -3.618165 -5.9467645 -1.2615193 -2.2495954 0.24197207 7.9223504 -4.946078 0.6310586 -3.023964 2.927166 9.432334 4.880359 0.6119236 -6.7244654 -3.593809 8.8571 -5.9001827 4.5117006 5.713382 -5.8921824 2.079486 2.7860453 1.6285343 -8.343447 -0.5114174 11.498025 6.2147136 -2.5165756 -5.3155265 4.203131 8.433947 -3.8447092 -2.9392083 -2.1372604 6.8129888 10.814353 -6.477908 -1.6741066 0.5207637 -7.0546575 -0.09955017 9.756696 -3.3030205 -15.77808 3.3226078 -4.8248987 3.4869711 6.9343033 1.5783648 -1.0760436 -8.340218 -2.272941 0.7826837 -1.569133 -4.2695503 10.09298 -3.9461918 12.548201 4.457724 -1.6119401 -5.9539504 -0.5039739 2.8455646 7.3381166 -3.2072673 1.1194874 -0.33559853 4.4738197 0.073009305 -4.3027472 4.2821355 4.1847467 -3.492967 -10.058877 -3.637195 4.01113 -2.6535485 -5.816743 3.8032727 -0.7954135 1.7146727 6.448495 -0.76610756 0.9217928 1.1506101 -8.196271 -0.3319459 4.807476 -2.2029297 -2.8786325 -3.0628393 1.6052922 -9.763233 3.1059453 3.3329172 -1.6835586 -1.1897047 -0.9849165 -2.0197845 5.3307786 1.7555165 -2.2242806 6.891361 -0.16965932 -0.39007786 4.127129 0.7412845 -1.578826 4.745032 -1.8161348 -4.8119903 1.2605976 -8.052716 -5.434087 -1.9840739 -5.872943 -1.6937597 8.031276 -3.2444556 1.9424738 -6.0797834 4.577809 8.62952 3.0833118 -1.4222177 -5.890853 -0.4338044 -2.5977354 1.0458887 -0.24513537 -4.0097027 1.1803503 -6.8322225 -5.8649254 0.094781436 3.1137533 -1.7007393 3.2943587 -0.7263014 -2.5908887 2.1980262 1.2766135 6.464131 3.2355113 1.4183643 -4.130902 -1.2435265 3.0019207 -6.9443693 1.8921621 -6.391778 0.10191648 -6.3880763 -5.5502644 5.271911 -8.087258 0.24316639 0.15730229 1.1950902 1.2420728 5.656279 5.4677672 -2.5456195 -0.824003 12.189752 9.707937 -1.6088685 4.9920907 5.729958 2.4838843 -1.2966219 -9.418626 -7.040401 -4.984771 6.044602 6.4935617 -6.4229927 3.4713776 -0.05847402 7.9871545 2.7466288 0.7347233 0.5412238 7.2085576 -1.5452347 2.324129 -5.299091 3.67791 -3.0977058 2.9502747 2.7687082	Robinetin is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3, 4' and 5'. It has a role as a plant metabolite. It is a pentahydroxyflavone and a 7-hydroxyflavonol.
42640845	-6.1840887 9.734521 -12.038674 2.217317 -6.0079894 -6.5651255 -5.2078433 0.2935605 -3.7489426 3.374068 -1.1379733 -15.200129 -1.03634 10.701113 -5.1417966 -1.6002464 1.4870352 3.1395853 -14.932261 2.4468958 -13.366381 -7.0190387 -5.8576264 -9.437256 -7.9576244 4.5820136 -0.2041527 13.312124 -6.2292123 -7.867601 0.058033004 -7.2144976 2.2826304 10.053098 11.384959 5.50564 -4.8671384 -3.0198498 -10.062408 2.289563 2.573843 -0.23511821 -3.491074 -6.0790453 -11.759921 -10.495167 5.2066994 5.3349338 4.337199 7.708795 7.870022 -1.6059185 5.8658977 7.509342 -1.3181123 -2.2110348 2.8709736 -3.9217849 -4.2277822 -2.18927 -2.8230827 -2.67468 1.8673402 12.1949 -3.487094 0.47402757 10.543588 12.493249 1.0294757 -2.7093806 -2.4114866 9.561403 -12.057639 -7.3115716 4.330968 -7.980854 -10.613605 16.011843 10.746781 13.165252 1.4920256 -5.2780986 3.9182155 13.906974 0.87801874 -3.715842 7.764217 -3.0025074 20.755758 -11.490367 -1.526214 -5.1744976 0.12689146 1.396111 -8.591817 12.449594 -0.658159 3.8088017 -4.439027 0.0024304464 -3.122684 -7.4493475 -14.214678 -1.9066019 13.723292 1.9716281 0.1706954 -4.1913185 -3.3179293 14.529883 -8.431871 -11.284312 -13.561031 -3.732557 11.162248 -3.9893112 5.0732965 1.1382757 8.538892 12.756293 5.339698 0.08048782 -14.985041 -3.8180835 13.337305 -18.066307 21.618128 9.635684 1.4719425 13.281741 18.15974 -8.925331 -13.704308 7.746519 19.136183 1.9976567 7.0942454 2.991908 11.431418 12.009559 -5.833593 -6.020467 -2.7935314 13.711994 14.613751 -7.394224 -4.418247 8.191495 -10.65579 -3.1041772 2.7189298 -5.2987933 -29.289886 4.639215 0.28644192 -9.560936 15.153889 3.5685499 7.4919086 -13.389632 -6.524429 5.5565352 -18.303452 -8.090387 4.6715283 -5.2988787 16.747435 10.514389 -7.685175 -9.993714 -5.5026526 11.353814 7.8341346 -2.9588287 -2.60034 -11.265518 6.2666388 15.893229 -9.51194 -1.2828506 2.8846095 1.6452109 -8.011946 -5.9161167 11.656281 -6.2514424 -2.3166287 11.051285 9.459599 2.8078728 9.563747 11.112098 4.691257 -5.9213777 -4.902955 2.2940276 6.21339 4.67409 0.8558106 1.9737377 -0.70429313 -12.531167 7.56174 14.735476 1.4941868 4.535826 3.657125 -9.6273775 2.7328727 2.0852716 7.032689 2.201738 4.560217 -2.8648353 7.8541636 5.4729414 1.0372123 -0.37531212 -5.1709743 -2.9487026 5.6470194 -18.214336 -8.31387 -2.0765207 -18.968063 -6.634649 2.2236423 -5.275346 -6.4948115 -1.6315981 1.7618883 7.4052186 3.7893424 -2.9161406 3.1159208 -3.5584557 7.2210083 -0.06593712 4.879585 -3.842073 -2.2396681 -9.401738 -4.1103888 1.4727627 1.3880289 -5.7139244 3.5802734 -0.7460326 -2.8118181 -0.35690606 16.563608 7.708763 -4.257513 6.3762493 -7.3661556 4.5207434 11.026543 -9.502373 -2.406996 -1.9983587 -3.843071 -6.5313745 -16.426924 3.161298 -9.489035 2.019482 1.4413149 0.2563398 8.163204 4.900755 2.559433 -10.516729 -4.9299245 9.283773 10.974726 -6.0768666 6.675705 4.98686 -1.490633 -10.627321 -21.906326 -6.6098375 -9.490021 10.9097805 15.35814 -8.279965 -7.4826465 1.654644 16.8371 2.2594132 2.0746229 -4.7305303 18.997114 -8.15183 -1.7746856 -13.680896 5.1319685 -5.287792 -3.4739168 6.7806177	Arenamide B is a 19-membered cyclodepsipeptide that is isolated from the fermentation broth of marine actinomycete Salinispora arenicola; it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyloctanoic acid.
6351	1.8953437 0.9727044 -0.24901848 -0.1854805 -0.9593533 1.5149603 -0.91232103 0.47974598 -1.6631378 0.9126033 1.0046568 -0.7684356 -0.32525185 0.7321425 -0.8320883 0.6189856 1.572983 0.38032094 0.86863565 0.25579566 -0.45724067 1.0452957 -1.8308396 0.25292888 -0.7092831 0.49075472 0.49976107 1.5378423 0.29949516 0.016917352 0.94096965 0.5443593 -0.32988936 0.74168396 1.8480461 -1.299313 0.28411397 -0.53782856 0.14115226 -0.35448638 -1.4360356 0.07251835 2.0469353 0.15150638 -0.048953846 0.4671255 0.5129957 -0.68837225 -1.4288042 0.052349426 0.99425864 0.17243385 -0.86742496 -0.36351615 -0.34825128 1.2560636 0.41130006 1.0901225 -0.69145215 0.16679125 1.4017279 -1.1049991 -0.7208181 0.9653401 0.5781507 0.58032626 -0.36243844 0.8827884 0.6617189 -0.8984718 -0.31884643 0.26463708 0.43445 -0.6339191 0.64795536 -0.439358 0.44475946 2.4131124 0.4941804 0.69683444 -1.5916936 -0.72236574 -0.4900386 1.6601418 1.2716653 -1.1446892 0.028457295 -1.1777604 2.7968895 -1.0708337 0.30898085 -0.7879894 -0.68875825 1.0788639 -0.8699969 2.0136266 -0.90331644 -0.6908138 -0.869998 0.45674926 0.11859226 -1.8763216 -1.3221813 -0.05276764 0.62543476 0.5279895 -1.4459014 -0.49620026 -0.81570303 0.6957637 -0.35238907 0.28580475 0.9898264 0.5391836 1.3320351 -0.90464467 0.0149479285 -0.40051433 1.1102705 1.311584 -0.6865305 0.67906684 -0.7702416 -0.49539748 0.7954359 -0.8249105 1.0801537 -0.11544818 0.64059323 1.1176678 0.3583139 1.1042267 -2.4390395 1.729777 1.5153947 0.15889452 0.9537503 -0.03524927 0.276382 0.9783211 0.57994604 0.0087117925 0.5687705 1.2339077 -0.22554736 -0.050828375 -1.3190031 2.0322285 0.6247572 0.87868196 -1.199711 0.47032166 -0.2496858 0.1763273 -0.111875966 -0.7491527 0.0072961003 -0.0041936785 0.5607889 -0.5504183 -0.20137212 -0.23989317 -1.9287115 -0.8811653 -1.3942645 -1.2352127 1.1932342 1.1111567 0.29911065 -0.6081489 -1.5199531 -0.29835516 0.5310682 -0.47403878 -0.57897824 0.19666103 -1.5577891 0.39575097 -1.0817727 0.0731066 0.719459 -0.09757486 -0.9383365 1.0520139 0.7516594 -0.25409502 1.0424743 -0.40936548 -1.1762209 0.5047354 0.8112872 1.0875056 1.7372439 -0.6697928 -1.1741748 0.5367016 0.0220714 -0.5334837 0.08084219 0.83839434 1.522068 0.22333945 0.3990257 1.2227479 0.8092552 0.9544582 0.39697272 0.4336738 -0.73493797 1.9849696 0.53439075 -1.0241013 -0.52008766 0.24400322 1.2401667 -0.27110016 0.03653057 -2.2123275 -0.38601622 0.8863429 1.23956 -0.5913362 -0.267473 -1.556497 0.28135014 -0.6707501 -0.78788364 -0.5989474 -0.6794239 0.7795546 -1.9686837 -1.1239779 0.5588636 0.72211605 0.2365624 1.1755654 -0.23697357 0.17937516 0.2878854 -1.0758423 -1.0412837 -0.95114887 -1.4781951 0.29344 -1.6455932 0.27850217 1.0603598 0.38259345 -0.8956807 -0.005005516 0.99010444 0.42349702 1.3350449 0.20435514 -0.26368028 1.2222959 0.40778267 -1.1454502 -0.28253815 -1.3363895 -1.79048 1.289562 -0.5947049 0.43373394 -0.98419386 -0.68591964 -0.33589584 -0.9661841 1.7626941 1.6342603 0.25958967 0.14908397 -0.3414368 0.7685088 1.0191916 -1.3732042 -1.4586117 -1.105432 -0.9784021 -1.3920364 -1.2154918 -1.3661106 -1.2110858 -0.09568222 0.064426005 -1.3812997 -0.47447222 -1.6434045 0.4898816 0.77071875 0.18681857 0.28705716 -0.052189887 0.95746565 -0.1839017 -0.8799015 0.2718234 -0.546877 -1.2837796 1.1371748	Cyclopropane is a cycloalkane composed of three carbon atoms to form a ring. It has a role as an inhalation anaesthetic. It is a cycloalkane and a member of cyclopropanes.
2083	-1.3383632 1.6050391 0.7695159 -3.9040039 -1.5601189 -1.868418 -3.011439 2.3028877 -2.9398074 3.006449 6.209582 -3.840846 1.272176 5.6820517 3.6514542 -0.8296374 4.9799743 -0.17714795 -9.175359 2.639174 -4.3090215 -4.939692 -0.037036166 -6.2899747 -2.1732843 -0.18765065 2.5047116 7.8324895 -3.4516172 -2.196423 1.2271545 -1.3268507 2.0956216 5.5226727 2.337816 5.6480303 2.2440681 2.2166867 -2.224981 1.0540094 -2.4932642 -0.37944525 0.0816868 -4.569463 -0.557264 -0.97476107 6.3430343 -1.4998683 -0.27042848 7.5849032 4.7181444 1.1258106 3.3540566 0.49940178 0.7900576 2.8819644 -0.33436424 -0.37789518 -1.3011729 -2.2673862 0.03309177 -3.3225267 2.6718204 3.5513783 0.37974843 -1.3498088 1.9306409 -0.062577724 -0.836005 2.22153 0.58189857 3.7382734 -3.1822696 2.8693378 -1.2226353 0.11299233 -3.836872 4.108695 4.8075657 3.8990874 -1.214227 -0.2675904 1.1740717 0.6846813 1.4251274 -2.503273 2.713735 -0.4056729 7.963944 -1.4219626 -1.517602 -3.8404553 1.1150541 2.2133322 1.856463 3.5373137 1.652877 3.2985013 -2.1817634 2.2318268 2.1598978 -2.1323142 -3.180931 -2.124866 1.8398726 -0.15205245 -3.3972518 0.97457147 2.4900672 2.6309857 -4.3600936 -4.930624 -4.7369246 -3.0637307 2.2100914 -2.221664 0.92615205 0.83922696 -0.5112091 4.7072053 0.6160812 0.25239035 -2.8100495 -0.8495141 2.1880825 -5.142286 3.8109512 4.4560003 -2.1396518 4.568477 3.6329622 -0.4019884 -5.9443903 1.0549864 3.9355369 0.88031304 -2.677625 -0.25744146 5.9276114 3.090361 -6.3773336 -2.2103007 0.07687971 3.3962877 7.470323 -9.6571 -2.361312 2.8442898 -6.708699 2.419765 3.6790187 -3.0884871 -9.499716 4.1777434 -1.4598227 0.9802851 3.0266628 2.9425743 2.1059835 -4.7188053 -1.0170557 0.29856598 -3.1369255 -4.4616356 3.137028 0.5551728 6.939905 4.430866 -1.2303283 -2.2654574 0.7385382 3.121062 2.9527657 -2.1676896 0.41037333 -2.3607168 5.7725325 3.7060418 -4.823613 -0.7024313 4.104123 -2.6906538 -4.066437 0.8678764 2.2674153 -0.79359317 -1.8750906 1.7015576 -0.1371898 1.3036689 2.345665 1.1770573 -0.007909566 -1.317958 -0.29164058 1.74591 0.8499103 -2.0427282 0.6810972 -0.072133705 0.50927454 -4.330006 2.6996021 2.022153 -1.8520527 -0.6197032 -2.1091585 -1.3158517 3.6802554 1.211714 1.9184321 4.3299065 -0.06273307 0.5327691 1.17574 2.0832586 -2.8491414 4.4230676 1.8134639 -0.7113853 2.548343 -3.2507925 -2.9583483 0.67830825 -6.821179 -1.2690833 3.0301435 0.36841172 0.6220315 -0.5935582 1.2906826 5.771939 0.11731666 -2.1326177 -0.26516324 -0.5836996 0.01352787 0.6821713 0.28609008 -2.3335795 0.9462905 -0.1601825 1.0654854 -2.8424518 3.2253003 1.368438 -0.018713776 -0.36923122 -2.4493215 3.099274 1.5447471 6.445607 3.562618 1.7310194 -4.085003 -2.2904613 1.729386 -3.9457345 0.81278336 -0.9231467 -0.6274256 -1.2359058 -2.6739733 -0.30558065 -2.6727355 0.37960956 2.6650245 1.1744308 3.3899908 1.1887221 1.818304 -2.0050094 -1.6991606 3.6620338 7.435969 -2.216645 -0.32280824 2.751412 1.8493133 0.6059393 -6.5347757 -3.4613001 -5.1570315 3.1396582 5.9800334 -2.5499554 -0.41835344 0.73403656 6.3907914 1.9060813 3.0735595 0.8313432 7.0526953 -3.6864889 -0.3984916 -6.5993633 0.6467221 3.2598777 1.7231973 2.1648285	Albuterol is a member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent, a beta-adrenergic agonist, an environmental contaminant and a xenobiotic. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols.
9548784	2.5535915 2.825433 1.6102545 -0.39826193 -2.4311776 -2.1082294 -0.38678944 1.0046347 0.3058612 3.3261328 4.3636327 -1.6445047 0.06259157 0.9689316 1.227278 -3.107995 -0.903619 -0.8056691 -1.6917706 1.1145151 -3.0669494 -1.5528791 -3.8817177 0.12551174 -2.8676443 1.0646718 -1.041764 -0.061124712 -0.7954464 -2.1082656 -2.216896 -1.0647866 0.9528307 1.5696052 2.1450028 0.4583869 -0.6578116 0.30665928 0.38144475 1.9167182 -2.6306531 -2.559432 1.234829 0.5937681 0.6843637 2.7320566 2.1346912 -2.1844432 -4.203479 -2.9813743 4.19666 -1.9819 2.402881 2.477681 2.116526 1.7526445 0.07747982 -0.028104365 -1.5565139 0.23098128 2.8062444 -1.7667936 -1.0291381 -0.7392112 1.0421511 0.2682597 1.3676585 0.31823003 -1.3094454 -1.8629065 1.2065943 -1.3309877 -2.2865207 -1.7561016 -1.2511958 -1.6416869 0.23979726 -0.74642503 0.98198664 0.18256006 -0.34772617 -2.71235 -1.7542888 0.16395982 -0.8947713 -0.99378175 0.8243431 2.7437823 0.5079906 1.2455373 -0.038254004 0.2923153 -1.1098468 -1.1460605 -1.6504377 1.3532512 3.1882432 -0.6037033 -0.25385213 0.8110937 2.4777257 -0.56855357 -1.4850878 0.23385951 -1.1369355 -0.14106631 0.28464276 0.49714047 1.5783918 1.1200655 -2.080934 1.0040718 1.4085941 -0.56948894 2.744431 2.2348406 -1.0024822 -4.1100407 1.7285705 0.4129702 3.0183856 -1.8257372 -2.9384825 0.035946883 -0.39942056 -0.84966993 0.74608374 0.85526526 1.2412491 0.7253344 -0.78439337 -0.43248177 -0.56533617 -1.2162148 0.9575401 0.8873015 3.8389003 -0.28092495 2.3435168 -1.1677232 0.2569463 1.2660594 1.6559038 1.1642306 1.9735353 -0.47083527 -1.0179131 3.1891143 2.0015192 -0.638283 -0.307568 -0.59227747 -1.4700447 -1.6875598 1.0327857 1.0901294 0.5870537 0.37852657 -0.4317921 2.4640787 0.34932745 1.3862607 -1.499484 1.1290773 0.99804306 -2.9047441 2.6677 0.41380247 -1.2905363 1.0632899 1.2046059 0.051592633 0.025861207 -0.4825126 1.0149513 -0.8883754 1.6024154 1.7631066 3.1840272 -0.041974485 -1.0221437 1.572284 -0.96244264 -2.133773 -1.699672 -0.81431264 -1.8655921 1.1314152 2.3819654 0.56329226 1.9611106 3.1077325 -0.32073322 1.0606794 -2.5942225 0.7790493 1.7917703 -1.5029106 0.5897529 -0.70447195 -1.3304747 -0.17067364 2.254854 3.1738312 0.4326804 -0.6713313 0.9420792 -0.011913324 2.4013743 1.2457286 -1.1701684 1.6378721 0.026420467 0.60531414 1.6928866 -2.0145295 -0.6690572 0.38736838 1.2181417 1.5346433 1.5794938 -2.8047895 -0.43654817 1.5779232 -1.5342311 -3.0794852 1.8233958 -2.3706198 0.44614342 -0.6592687 -0.3375869 1.9468861 1.2208108 0.85486037 1.9902349 -0.834172 0.2016443 -1.1806822 1.5073967 -1.0332152 1.6915561 -1.8214332 -1.6264513 0.7066396 0.17229603 -0.05187189 1.5769702 1.58732 -0.5792863 0.46915403 0.7317611 0.67652047 1.1525993 2.0528162 0.18650082 0.14605507 -0.05276808 -0.9229571 0.6728585 -1.1415356 1.4489934 0.3456955 -0.71933556 0.31004822 -0.16271721 -0.88767445 0.2849016 0.9819824 2.7322948 0.5476227 0.35717744 2.020333 1.8239306 2.5037458 2.3554451 0.01592151 3.656098 0.27367437 -1.0634054 -0.16824481 1.102125 -1.7190377 -2.781713 -0.21376872 3.475514 -1.9475579 -1.3102384 0.42663705 0.05802057 1.8756859 4.8312387 0.51694167 1.1783831 -1.6812547 0.7759427 -1.4951372 -1.3185556 2.365564 3.2821677 -1.3482742	Orthotellurate(5-) is an orthotellurate ion. It is a conjugate base of an orthotellurate(4-). It is a conjugate acid of an orthotellurate(6-).
3330960	2.0847175 1.9175429 0.9152352 -0.86837924 3.6165063 -2.9667826 -0.026007421 1.997058 -0.38873756 1.9863876 4.3502393 -2.853365 -0.39772412 4.711156 0.70397544 -3.1137218 -1.7560614 -0.07139079 -6.4615054 1.6387694 -2.3344088 -4.8810387 -3.0290296 -0.7927141 -4.441787 2.6016042 -1.2042397 3.7175941 -1.607368 -3.8137283 -1.4731559 -2.05109 -0.32015833 1.0361588 3.6469707 3.1912658 -0.058479525 6.2020235 -0.26964593 1.083902 -2.752429 -0.9688245 -2.1694036 -1.3217325 -4.267079 2.7505124 3.8562455 -2.2084026 -0.122614294 -1.949331 4.67097 -2.610847 3.9849446 -0.8759994 4.1971292 -2.568283 0.18694691 -0.96667516 -2.6536608 -3.0349731 1.5905411 -2.845981 2.2057917 2.2669427 0.9640301 2.0762787 0.6924603 -1.0954491 1.6648102 -2.97632 -0.30530095 1.7084142 -2.8247218 1.5105065 0.9138202 1.6326401 -5.052027 0.9214905 0.64910764 2.137869 -0.59504664 -1.2158673 -1.106371 -0.20160966 -0.94842124 -0.47021246 3.9167023 1.8322053 3.8590746 0.8438262 -2.6996822 0.77592975 2.7367241 -1.96736 -2.9784937 2.2337039 4.517786 0.24807304 2.1234584 1.7594682 2.4981666 1.5947524 -0.14977711 -0.329781 -5.1301 -0.34152952 0.027235314 -3.5239866 4.014912 4.8600173 -5.001153 -1.0493294 -3.534952 -0.27657127 5.235943 4.7022943 -0.006378684 -0.36074665 1.3531508 1.4834068 5.4498286 -0.9601338 -5.500101 1.2192167 0.6414824 -9.209584 5.7078004 5.7229753 0.20146008 4.0708237 2.4492674 -2.0772967 -2.7162275 1.2960682 2.4299157 2.5875113 4.049083 -0.4778879 5.669833 1.1104579 -1.3807366 1.798825 0.18569736 1.597202 5.510778 -3.8746135 1.2286469 5.4344645 -2.8942363 0.46426976 2.8686872 0.31860983 -6.5720344 -0.9783409 -1.409301 3.1053605 0.93378896 3.884597 5.1874766 -0.35131523 -1.2065804 4.4195833 -3.516103 -2.5043402 3.6747487 -2.4772727 1.2069726 3.5577376 -2.1589475 2.3773973 4.9131355 5.913995 1.8314705 0.85998917 0.0038566664 -0.6443845 7.717433 1.5288925 0.5923254 -3.137397 -0.020704985 1.7026594 -2.5682006 -5.386141 1.6955904 0.023870662 -2.8506918 1.266716 0.0031353496 1.2133714 4.2196445 5.9341235 0.12077163 -1.0713573 -1.2289158 -0.43165377 0.23629087 1.4885498 -1.0720332 0.2821251 -3.5687861 -1.4994146 1.6646848 0.9424478 2.99875 1.4335269 0.08664951 -0.008107995 3.1243944 2.6628366 -1.7247555 -0.73310363 -1.352476 -1.045861 -2.3707664 0.81072545 0.21459423 3.3737528 4.3842525 -0.015433922 -1.291214 0.4192155 -1.6840836 -0.067520656 -2.7493503 -4.008604 -1.3997402 -0.921362 1.0002078 -0.18900247 1.8250195 3.1726577 -0.73347557 -1.4429257 1.9256377 -0.47212327 3.3268635 -1.8646154 -1.9452807 -0.52445304 0.36030966 0.76582366 1.1566882 -2.383927 3.1312304 0.34203035 -0.7227372 1.4731481 1.2175633 0.41791147 -0.37237763 2.8780465 2.073476 0.23142737 -0.08331071 0.46079344 0.38861614 -1.9430244 -1.0434833 -2.3780217 2.1411655 -1.0015312 -0.2173928 -2.5768323 4.7893853 0.034137584 0.50187963 -2.054103 1.6115077 -0.68797934 -1.4556651 1.4274389 4.1213217 -0.30753914 3.6738434 2.419078 0.77586555 -3.2933483 0.4172757 -1.2572495 1.8752191 -2.792406 -3.1709602 0.09651846 1.6593808 -1.1646174 2.6423743 -0.9918382 0.116798714 -0.30336446 4.0125346 2.4809663 1.423079 -2.3808568 2.9060583 -2.6512215 -3.8641994 4.8152514 2.4558244 2.5138159	Choline phosphate(1-) is the organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a phosphocholine.
2723810	0.103767574 0.772447 0.23802811 -0.15040335 -1.5413219 -0.91058606 -0.15007865 0.6909665 -0.93568575 1.3659954 2.2937236 -0.6912701 0.5462113 0.57153934 0.25456977 -1.2154341 0.4985304 0.36422077 -1.759771 0.32275134 -0.91101176 -0.76228034 -0.55654544 -0.13106988 -1.2630382 -0.19460785 0.2647233 0.99349725 -0.34121516 -0.9219583 -0.8296186 -0.78631485 0.24934581 0.60038257 1.6858677 1.591967 0.42928943 0.059271112 0.21791895 1.5226573 -0.32488006 -1.1880282 -0.35628808 0.00034896005 0.06314037 1.7040179 1.0464087 -0.8222275 -1.2847402 -0.81764805 1.802201 -0.15541637 0.88205117 0.71190715 0.351533 0.5919244 -0.8558543 -0.36433786 -0.36473548 0.19417618 0.6747837 0.095764086 -0.22289358 -0.3235159 -0.55540854 0.9213896 0.837523 0.7859067 0.42398688 -1.6293707 1.0411385 0.2325044 -1.18185 -0.24454859 -0.7173001 -0.41394743 -0.80340785 0.076670386 0.7521539 0.75709957 -0.6879764 -1.3662769 -0.55801666 0.27675077 -0.18832994 -0.87554604 -0.8908701 0.6952209 0.06075239 0.37105197 -0.19689023 0.31102914 -0.14329873 0.22915566 -0.8000473 0.44658607 0.80774766 -0.5164895 -0.1580358 -0.47696152 0.9741628 -0.6429083 -0.6446883 -0.56695086 -0.9610601 -0.39141682 -0.48074517 0.15340368 1.0333774 -0.002163699 -1.3481591 -0.14104536 -0.45557457 -0.41600358 0.033100735 0.61361915 -0.35119253 -0.38226542 -0.011186123 0.46470755 1.5312304 -0.7509717 -0.015552297 -0.53591627 -0.0068028234 -1.1639724 1.269481 0.5512254 -0.32032886 -0.3722985 0.13293141 -0.17431477 -0.58814377 -0.35808113 -0.017524209 -0.08871405 1.009088 -0.98154247 1.0100816 0.22468084 0.23347819 0.016125351 0.13203388 0.9283146 1.0257221 -0.66314983 -0.57573915 1.1931493 0.6633615 -0.89553165 0.08934099 -0.21943903 -1.51041 -0.68732214 0.67633086 -0.06088187 0.5737431 -0.53068596 0.19818152 0.41448614 -0.65033805 1.3905032 0.14837953 -0.09414831 0.8865224 -0.8575094 0.6368501 0.90744805 -0.748216 -0.13699014 0.30308753 0.8045562 -0.03524937 -0.30653784 0.19695173 0.054698177 0.925372 0.27089223 0.85846466 -0.5739341 0.26289222 -0.35639584 -0.9794943 -0.41744462 -0.50876874 -0.52146024 -1.2777419 0.12855752 0.6274864 -0.3089312 0.861028 1.537592 0.69146264 0.15168628 -0.92780644 0.6955292 1.2673961 -0.5415193 0.15542194 0.21655525 -0.88923836 -0.23551011 0.7690643 1.2814418 -0.12019536 0.17943451 0.4975791 0.2420432 1.4290432 0.4534338 -0.715096 0.91526496 0.57867754 -0.1478276 0.94281435 -1.6777662 0.3536229 -0.41306314 0.32060242 0.12082796 0.13125996 0.21264693 -0.6628466 0.77178746 -0.4470875 -0.18097076 0.35416767 -0.62965894 -0.21733601 -0.11461866 -0.010004965 0.6735528 0.1289936 0.53217345 0.53423345 -0.7443788 -0.24172394 -1.0282365 -0.19200909 -0.5827019 0.15815201 -0.8027336 -0.62376785 -0.25460115 0.50795275 0.40347433 -0.28871843 1.1022662 -0.8342502 0.94225305 0.30971685 0.5695592 0.6865931 0.81447744 -0.15418838 -0.7966331 0.5451482 -0.6874755 0.8931971 0.09356761 0.5647591 -0.52196884 0.1524617 -0.5607507 -0.75666267 0.26284283 1.0324695 0.6120589 1.2106302 0.52855515 0.41761473 0.05765351 0.9968957 1.2671919 0.26425484 0.44218925 1.7104651 0.5864217 -0.20921673 -0.11800922 -1.0699846 -0.07220984 -1.6001116 0.20490256 1.3269997 -0.28957555 -0.16971594 -0.027394354 0.38560787 1.2109046 1.7234021 -0.19552901 0.49389267 -0.5537693 -0.35916167 0.16506118 -0.93782014 0.65531355 1.5814321 -0.61724544	Sodium formate is an organic sodium salt which is the monosodium salt of formic acid. It has a role as a buffer and an astringent. It contains a formate.
6540644	1.0403693 9.203415 2.5205927 -5.393847 1.8162115 -16.857204 -4.3773403 3.8012247 -0.069378436 5.5059037 7.7222548 -10.412256 -3.83761 3.7948658 3.4719543 -5.375715 0.55867743 0.56991214 -23.306961 7.22368 -9.361796 -10.321454 -4.69615 -13.091323 -8.039037 6.5215626 0.98588926 10.99531 -6.538717 -6.6194515 1.3740922 -4.4307523 -0.54840237 10.424097 15.06129 6.326461 -6.949244 15.4815855 -2.6870148 3.8542511 -6.481693 -6.1686206 -0.59396636 0.49689925 -10.609996 0.2550518 -1.0069773 4.332797 -2.3760614 16.138485 9.024996 3.8137484 10.58521 5.1569695 8.775235 -3.3653965 -2.240566 4.478184 -1.8029058 -6.423924 0.38707814 -13.449116 1.8045921 13.653307 0.023861974 0.59688365 2.6979885 0.9888448 2.3663054 -5.6920514 1.9439217 0.633016 -6.9190784 5.812589 -2.482946 -2.0560396 -9.937289 13.022703 2.0536907 5.825108 -8.414589 -4.4390063 -0.24616154 8.646267 3.6046162 -2.5047543 4.5203495 3.9899843 15.026631 -6.9219747 1.8420979 2.6118538 2.5791554 -0.49644655 0.39124477 -1.930705 6.400442 0.46961617 2.6144361 5.8227534 7.1691575 4.2748117 -10.84233 -0.5600231 -1.2595614 5.5022745 -0.3984862 2.3364394 4.0542364 7.7623067 -10.470607 5.319296 -5.0553365 -4.05396 8.131227 -4.143468 -5.0878325 6.8010745 9.623954 14.204349 15.576197 4.939867 -11.882365 -3.058254 7.7663374 -21.29975 14.52923 12.417187 -6.1452985 8.513385 10.111543 -4.772109 -6.774914 10.297115 15.304223 -1.4424257 7.469191 -0.37899458 17.091406 5.2753015 -10.056829 0.9949608 3.0498006 5.132737 21.636118 -15.700542 -9.001381 16.80015 -12.264151 1.2125114 8.203355 -0.9758682 -8.0925665 2.9469507 -4.4168105 7.2226562 12.001154 12.983717 20.424347 -2.5318305 -14.849078 3.70703 -8.322344 -5.1988335 9.535473 -0.009115881 18.663006 9.259096 -7.8721275 5.1046553 7.4985676 14.278394 2.888492 -1.6841962 -4.345271 1.2633913 19.487066 10.932364 -11.050895 -12.592035 -4.844276 5.326389 -10.371171 0.73032814 8.441343 4.214024 0.5055291 -4.0986924 7.8691773 7.0466127 6.195474 14.544415 0.4512226 2.1717 0.93568075 4.3000016 3.9872887 5.6134787 4.865113 0.93899345 -4.569738 -3.3260746 7.620844 8.617077 6.4493737 -4.9294333 -1.8125341 -0.47732997 1.7649888 4.6970215 -2.8391352 -1.9396652 -0.27540085 -8.999589 -1.980289 3.656086 -4.54236 -2.163259 8.3569765 -7.1774864 -5.763745 3.5911624 -4.8445363 8.481492 -16.905258 -3.530294 -10.258041 2.4077926 -2.2222102 9.877949 0.87059975 5.7556105 -1.5917716 -2.2417707 0.7360221 -1.1157254 15.655177 -0.19618188 -12.812441 -4.5529766 -2.947087 -4.6218643 3.232773 -3.2682192 6.925383 5.5447726 2.011904 -7.2640734 -5.0405183 6.0306797 5.915727 2.5117693 -2.5360098 5.5834656 3.7904258 0.33708948 5.781671 -13.13803 -8.867251 -0.9526784 -0.73773986 -7.5072994 1.2399769 -3.7221413 6.081839 -3.7831092 6.1615133 -1.4805943 9.966249 -2.4943714 -3.9273608 -3.752317 -1.2026976 3.2938018 10.386906 16.617594 -2.289731 -6.2577286 11.598186 -1.8391669 -4.85033 -2.2600744 -2.4045737 1.7818711 15.846133 -1.9441514 -0.69666606 -2.6503255 13.075879 7.52595 10.240843 -2.0151067 15.14104 -3.4259799 4.4602294 -11.828654 1.5901448 -1.4480903 7.9036117 5.2470865	1-(3-O-sulfo-beta-D-galactosyl)sphingosine is a sulfoglycosphingolipid that is sphingosine substituted on O-1 by a 3-O-sulfo-beta-D-galactosyl group; sulfatide in which one acyl chain has been removed by ozonolysis.
74873	-0.76947504 -0.6654433 -0.8458065 0.14695702 0.26195177 -2.5300944 0.0011001602 0.2205889 -1.4436272 2.5218496 2.3447814 -2.7471192 -0.6981274 2.4707553 1.2194079 -3.8474345 0.013570428 0.28428045 -5.1344175 2.96829 -3.4295013 -1.388496 -1.2264211 -2.1418943 -1.9901538 0.89115083 -1.2973887 1.8307348 -2.9808686 -2.703191 -1.5452638 0.12840785 -0.59931046 5.550182 2.0829809 1.1732448 -0.64467466 5.7855396 -1.0996225 -0.067748435 -0.9063322 -1.0142839 1.3680595 0.930899 -4.659945 0.3248306 2.1466181 -1.5327904 -1.3799587 1.5765631 2.111259 1.099809 2.8508267 1.8871412 0.18217617 1.9859214 -1.1074541 0.5341231 -1.3195636 -3.2553682 2.1337779 -2.3759615 1.338206 3.7823033 -1.2891563 0.23423572 0.4439525 0.14000311 1.4216113 -0.7341241 0.24813986 -0.45183057 -2.8295693 0.504389 -1.0497645 -1.7241008 -1.1871189 2.7923594 2.3916752 1.8513769 1.0539534 -1.0335176 -1.1875205 3.6305861 0.15572353 -0.58251584 0.17746264 1.6352615 4.0871162 0.09014031 -1.2157222 -0.34080642 -1.099696 -0.054343663 -1.0523245 0.94842637 3.714016 -1.013545 1.2584778 2.8289921 -0.40249568 1.051489 -1.5245285 1.2343991 -2.1949553 1.9719374 0.4984421 -0.60009503 1.399837 4.9784327 -6.0213313 2.4278402 -2.4511476 -2.7714152 0.3110432 1.0253633 0.12720893 1.2477897 -1.4331586 5.167398 4.0643215 -0.23059851 -2.3900797 -1.0896189 1.8589494 -4.649705 4.9178576 1.4188057 1.01157 4.1086893 3.5969548 -3.712984 -1.1281786 2.0726504 1.431681 -1.2532597 3.152903 -0.33433124 2.742325 -0.6544898 -3.2810988 2.1471634 1.9375112 -0.32553938 4.9314995 -2.8041844 -3.6007187 4.101791 -2.216107 -0.35226613 0.98393 -3.633324 0.75843173 0.4813779 -2.3278027 0.23553972 0.29851186 2.27797 4.07792 0.26327217 -0.32914507 0.053139884 -3.5302286 0.7903812 1.3612366 -0.5286909 2.8786855 2.4596982 -2.1282523 0.48912203 3.7946436 3.2856944 1.517503 0.946695 0.17793341 -0.6447725 6.359568 2.9475229 -3.2833526 -2.7590036 0.4349568 3.0994442 -0.4624235 0.20144895 2.258348 2.7244494 -2.3432677 1.9903501 2.1438298 1.5898398 4.8875313 3.7491636 0.12757465 -0.91646326 1.3131382 -1.2607057 1.966018 1.6039441 0.6789858 0.13045684 -2.0820503 -1.6744001 2.5736058 2.3070312 0.38296568 -0.36579782 -0.3120996 0.38391563 1.684261 2.4959323 -2.203342 1.4578 1.0702838 0.19881049 2.8116062 1.3298306 -1.6510916 1.1543188 -1.189671 -0.40338853 -1.8585443 -0.79409623 -2.348296 -0.3771835 -3.8069358 -2.6590586 -0.28271884 1.4506278 0.7768697 1.6696559 0.9951429 4.407022 -1.3709335 -0.99284923 1.3949412 2.202988 1.8338456 0.70783794 -3.158599 -1.0036396 2.0566692 -0.45169082 -0.71282524 0.4217694 -1.9690114 -0.08243783 3.646844 -2.0418904 -3.789543 -0.07113159 0.5928323 2.046832 3.0592306 1.6721587 -1.7377901 -0.040269345 1.6329504 -1.4892476 -1.0926806 -2.9444704 1.024343 -1.2236404 -0.7005899 0.75327665 1.69204 -2.3090959 1.1864499 0.6724997 1.5787139 0.58031505 -1.2639291 -1.1710314 2.227051 2.3854547 3.4559479 -0.28441364 -0.90394247 0.25426054 1.3361021 -2.706604 -2.4005938 -0.43757546 -2.487368 1.7695048 4.7719593 -0.3705113 2.3374178 -0.097230315 2.4116504 1.8789657 5.6615844 -1.7335589 3.798343 -1.8777955 0.00619312 -3.2934103 -1.4490488 3.1823723 3.9087648 0.6025778	3-(trimethylsilyl)propane-1-sulfonic acid is an alkanesulfonic acid that is propanesulfonic acid substituted at position 3 by a trimethylsilyl group. It is an organosilicon compound and an alkanesulfonic acid.
9832350	8.778011 11.18768 0.7887892 -10.177595 -3.837638 -18.244299 -8.366395 3.1089013 0.56085926 12.764816 10.016198 -17.784157 -3.3071449 11.588159 1.682699 -3.9161239 8.108428 -2.5167253 -24.386105 10.1362095 -16.850668 -15.933035 -13.041612 -14.820488 -16.843508 10.087161 1.9561074 26.403841 -5.8703465 -12.783924 3.6265018 -2.787436 -3.4654505 14.627749 24.773499 3.9609797 -8.928013 18.928764 -8.415288 7.4487257 -11.6974535 -4.047566 9.640836 -2.5942862 -11.193399 -5.4635854 1.381576 3.553905 -2.369687 20.799307 14.832183 -2.234519 13.537153 3.4692452 12.786781 0.24796703 3.5083663 7.9181843 -3.3525925 -3.012356 4.657559 -21.673944 -1.4994304 25.532408 -0.6123479 -0.9755492 4.002723 5.0049486 5.520782 -8.539993 -6.5738907 4.6106424 -14.00365 4.9926343 2.7541604 -7.891547 -10.426084 20.191416 3.8935685 7.9653273 -12.441287 -3.7245665 -2.3274088 16.022438 7.7092657 -9.637103 12.325778 -0.5310432 28.195063 -12.230666 5.5457997 2.3524306 0.94278675 2.0886273 -2.2190406 5.046227 2.3665936 3.6085284 0.5441638 4.1219325 7.8013277 -5.858975 -17.497461 0.23659521 0.052814297 10.359997 -7.2327585 -6.4357924 -3.97679 17.89256 -15.351059 7.0594015 -2.3033671 -1.7376424 11.740566 -9.2547245 -2.6846473 6.1633058 15.464637 18.768675 17.745249 7.78299 -13.632551 -3.6922448 12.5966425 -32.337543 22.852335 17.751722 -7.8618073 15.616349 17.524267 -4.3018126 -17.344152 11.492928 21.316813 2.345749 10.973997 7.0962586 24.75575 10.285508 -17.039255 2.4952743 1.1153042 10.247519 17.520378 -22.535683 -12.406734 18.423235 -15.903714 3.873319 1.171665 -2.5881882 -16.358658 6.970556 0.723749 2.041573 16.40382 17.570776 25.353003 -5.4579697 -22.180923 4.247384 -14.707601 -12.975889 -3.839301 -2.2277937 23.610409 12.860982 -12.347472 3.5386097 5.1679683 17.495947 1.3008307 3.6040134 -6.8530955 -4.1780076 15.57155 19.074278 -16.636618 -12.78416 -4.0516953 10.44752 -13.8759775 0.9637427 13.847124 3.2301178 -1.7282773 -1.439501 8.791403 12.8169565 10.6561 21.114567 3.2416182 -5.0139046 3.5150688 3.5142853 7.928347 8.1135645 7.4218707 6.386678 -0.748664 -1.2902337 12.630528 16.554546 8.347013 -0.33043826 2.885909 0.4134823 1.7318791 10.398397 -2.7145123 -5.8158827 -5.2304792 -14.792807 -1.1595395 7.079747 -5.257624 -5.7114296 7.5341063 -4.7478247 0.8188174 -3.1973298 -9.547597 7.5605035 -17.412226 -8.777547 -12.491215 2.9330754 -4.8157444 15.49037 0.61196154 2.120514 1.806025 -7.035395 5.296164 5.1189876 19.592625 0.8945731 -7.8690248 -9.370301 -9.795484 -3.8836691 1.2923119 -0.4061366 0.7204317 4.331354 1.6960258 -0.8318783 -7.715009 -1.5247921 8.769838 1.9264479 -5.502409 6.1968927 3.392389 8.782517 10.453121 -14.794275 -7.044117 1.874664 -7.6089015 -3.3409429 -5.159622 -3.4618464 1.5032642 -3.8756258 4.7821712 -6.8070965 15.118818 -4.047479 -5.6259813 -7.38229 -3.199793 8.4437065 16.035807 10.672725 -4.5044317 -7.941726 8.305647 -9.017577 -14.299278 -5.5606475 -2.2594125 1.3312104 13.39636 -6.712886 -12.593535 -5.600665 19.654957 9.819633 12.318692 1.2400429 24.9261 -3.7993526 -0.12171124 -24.42095 3.5628185 -5.3484135 6.475855 10.907706	Sitoindoside I is a steroid saponin that is sitosterol attached to a 6-O-hexadecanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a fatty acid ester, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a hexadecanoic acid and a sitosterol. It derives from a hydride of a stigmastane.
126843486	13.514922 24.554394 3.8967497 -9.170044 1.9225138 -29.908154 -7.973559 15.517205 9.411942 20.630766 20.27792 -18.735996 -4.778256 18.050247 6.6484857 -8.672343 15.36346 -4.17341 -39.358818 17.172264 -27.738905 -27.039473 -26.532509 -15.992058 -25.005075 10.32753 6.5588455 30.16912 -7.9286385 -20.293953 -0.33588707 -0.42440057 1.5602926 21.910435 29.261612 6.514784 2.0217106 21.416115 -6.5465064 4.2808275 -19.903168 1.1960894 6.150193 -8.816163 -19.230778 -1.6632476 11.491844 -0.9144569 -5.729508 12.842239 26.44222 -6.3618875 19.254616 7.852421 21.65884 0.82114446 2.9944975 3.9140832 -11.067174 -11.8724785 12.059015 -17.063751 6.0991955 21.30891 -7.647855 -4.2847 11.122164 8.086206 6.7583704 -3.7160578 -4.261392 11.788418 -25.348497 6.6839843 2.6267772 -3.6512477 -22.969593 14.676282 10.131791 9.921405 -11.116606 -13.398945 -3.2727232 14.279718 4.2711973 -9.704941 17.940008 4.9195137 26.246447 -13.05458 0.07462891 -2.6970677 2.6275702 4.5036407 -11.925132 5.8161798 15.112024 -0.11264095 1.1727854 -0.45169136 10.609154 0.46147734 -19.266348 -1.113697 5.29456 0.98441416 -7.4564476 -8.867901 1.7593814 28.828003 -27.22168 -3.4202716 -4.330404 -2.4770176 22.829882 -6.254403 -3.236104 -0.45633027 20.025482 19.24139 22.41961 -0.62966967 -29.5894 -3.2993186 18.183231 -33.213173 37.918022 19.454311 -8.139165 27.921442 15.680811 2.8215332 -25.795101 20.350641 33.21223 3.8600223 14.0859785 3.3864546 32.569492 23.173544 -6.3626933 -5.4403853 5.427116 20.707474 27.376125 -23.133867 -11.047988 31.052317 -26.373043 2.781573 12.982681 -0.279174 -29.250248 2.3525987 -1.1001093 1.5033588 25.093088 23.500513 27.424652 -13.800466 -21.382563 3.8675754 -27.052961 -14.331326 -3.0264888 -14.816188 35.808117 13.937916 -25.010477 -4.970963 5.8542395 15.810959 12.448087 -5.0464096 -1.5134002 -10.405523 23.201307 19.567701 -0.47117501 -2.5004284 -0.6464308 5.023426 -13.564392 -2.6919596 15.1352 0.36459702 -3.0043943 -4.583603 6.804774 3.0301328 20.921244 18.878994 7.019912 -8.968826 -5.7243366 7.7672186 8.289432 -2.162299 -0.9666729 2.545821 -4.71342 -9.715727 17.23262 24.854755 8.1685505 9.280413 6.0204 -3.8548193 15.561097 18.986206 4.199084 1.1317 -7.348112 -1.2842283 -0.7867581 14.505781 -2.243398 4.0957317 11.441917 -0.8490925 1.3736416 -16.242435 -12.073962 8.580038 -15.420895 -19.26571 -8.512225 0.8624899 1.1515931 2.3593125 0.6848837 11.912554 -1.8056164 -5.3237023 2.9749978 5.0611963 23.218132 -3.9405491 -1.9754754 -12.483022 1.4660828 -2.0178385 -6.701036 -4.5142446 8.71766 -1.831362 2.1222787 -1.608048 -4.499383 -7.8856654 17.169582 8.994408 2.32755 2.8868809 -2.0114608 16.19032 9.988061 -23.189526 -4.881284 -0.04940687 -6.9495473 -6.744368 -5.8803844 -1.2822256 2.337674 -7.6503496 7.2580924 1.7314067 14.715622 -7.2178683 -1.029705 4.920789 11.622236 4.6732707 31.500595 4.5287623 -0.4685722 -15.869921 -2.4296126 -2.2794082 -4.706151 -11.140862 -7.4318166 1.2661549 14.580816 -17.947426 -12.364997 -10.371826 17.552917 -1.4970543 18.032513 -2.396675 28.204453 -6.0581093 -0.5779948 -28.62361 -1.237845 6.1108136 8.296655 11.921626	3-oxocholoyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxocholoyl-CoA.
165627	-0.4563184 1.9852339 -1.5699592 -2.601177 -0.7042033 -3.8597984 0.30323678 2.6360033 -1.4801264 0.59362257 0.7996323 -4.7174673 -0.08056401 -1.0290716 -1.5026841 -2.0683644 -0.19062728 -0.14437544 -4.769576 2.284677 -2.6449509 -3.2987149 -1.3561418 -3.9959266 -0.94649345 1.7790883 0.6247805 1.3975867 -2.2003596 -3.622838 -0.66623986 -1.2427803 1.7664505 3.7174516 1.7019389 2.8226647 -1.3003151 3.6200128 0.5794604 4.2342296 -1.9576164 0.1652699 -0.47875556 -0.79569745 -4.7951245 1.0077497 -0.8430712 1.4086953 -1.6779364 2.5183206 1.993693 1.1027853 0.4227837 2.6607895 1.8301655 -0.05881584 0.47638902 -0.20605287 0.3520087 -1.6881084 -0.4590304 -3.5863214 2.743962 4.304461 -2.3169954 1.8894022 1.7025201 1.0806657 0.51202285 0.6921643 1.6996548 2.3288424 -2.8041258 0.31590906 -1.7176687 -1.121423 -1.529363 1.1434901 0.30387533 2.4652472 -3.0130403 -2.4490829 -0.39930072 2.537999 1.7689412 -1.9403588 -0.58048874 2.5153823 2.5818825 -0.511697 -0.5848573 0.9782681 0.3862362 1.9781917 -0.20564014 0.74720323 0.4736719 -1.251596 -1.1992304 0.57464814 1.7279184 0.8293442 -2.276955 -2.1263163 -1.8215307 -0.011540897 -1.2406301 0.5215421 -0.30709428 1.478285 -1.1846484 -0.39734507 -3.0424109 -0.41133982 -0.2323851 -0.96026665 1.5963953 2.1433482 1.3710964 3.35971 1.1389878 0.8235901 -3.283447 -0.85993004 0.22729993 -2.199157 3.3826363 3.9693065 -1.2493211 -0.11052342 3.9019468 0.03292182 -2.1471446 1.4401102 3.392432 -0.30374056 -0.354201 0.83023715 7.1504545 -0.40500876 -1.1713496 0.41564655 0.56934524 2.951014 5.016077 -5.598636 -2.7387629 3.1435084 -2.2750463 1.4003935 1.3210039 -0.9733422 -3.8383608 1.1552342 -0.17464572 1.6011456 4.436727 3.1978123 3.7839699 -0.60852396 -4.51246 0.58605015 -1.1148199 -2.4674063 0.67570955 -2.9879277 5.4361234 2.5126626 -1.8724078 0.82407916 0.24822792 2.0950928 1.4753879 0.33144325 -0.55303615 -0.5971913 6.6294117 2.9753153 -3.8089356 -4.632826 2.3987575 -1.93099 -3.934497 0.8078722 3.7360897 2.6415708 -1.9968388 -0.44736266 2.0210972 2.3519416 3.658916 3.8085346 1.1398954 -2.1962197 -1.4864101 1.1465311 1.6292634 2.0970244 1.3412719 -1.4398737 -4.045983 -0.31713462 0.9215003 2.0641897 -0.22852008 -1.6261128 1.8551731 0.3780553 2.1486301 1.695742 0.5699712 1.1386088 0.19251993 -1.6347326 2.6633186 -0.24738067 -3.4106264 -1.0278687 3.8757648 -0.3763783 -1.4859824 2.3748283 -2.9986665 3.0282733 -6.0739007 0.39648157 -2.515235 2.0059564 -3.1902575 2.4092364 0.3251403 2.0680952 -3.0846498 -1.9672949 0.51044744 0.87261736 3.0460658 -0.104497224 -1.4393238 -0.9286526 0.13149695 -0.15208721 -0.46855253 0.36615184 0.67834353 -2.4358819 -0.27559942 -0.97153425 -2.309421 0.5040399 3.7012115 0.80267817 -1.7887019 1.5484421 -0.8654637 0.095074296 3.6443336 -2.9228861 -0.33275053 -0.61542845 0.09886114 -3.539274 -0.14078785 -0.4684488 0.95207524 0.50843453 2.672866 -0.7219238 2.408354 -2.2099574 -2.1640494 0.378194 2.5219057 2.3895636 2.298887 1.4886293 -1.4985856 -0.9482935 -0.83915305 -1.6056538 -3.4457603 -0.27534896 1.1169971 -0.48024726 3.0627396 -1.2415379 0.5384334 0.28318417 2.7480547 0.15475626 5.1229486 -1.616246 2.7770982 -1.5054737 -0.8074641 -3.8277087 1.1527209 -0.0509933 3.26157 2.4137013	D-2-aminoadipic acid is an optically active form of 2-aminoadipic acid having D-configuration. It has a role as a metabolite. It is an enantiomer of a L-2-aminoadipic acid.
138911140	-3.9448066 7.7601833 0.5848409 -3.5894678 -0.28039685 -25.034296 -2.8570857 2.5957048 11.857335 3.2869694 8.41998 -13.060752 -7.891793 19.947021 13.285328 -0.77313644 12.200623 -6.5890017 -33.89827 13.618113 -8.006176 -20.531878 -7.053937 -9.33364 -5.051279 0.39008552 0.52344614 14.20214 -1.4309317 -6.746596 1.221464 -2.0631294 6.898232 10.722119 15.698889 3.2831576 -3.450809 10.380437 3.872183 -3.2710648 -9.65764 5.484749 -4.308588 -9.485254 2.119574 -1.9554726 7.5590897 0.34081718 4.041992 26.142673 11.951076 -2.568653 9.859095 5.792083 10.8520975 4.4963446 -11.491686 2.8550522 -6.0095987 -2.626983 -1.0480574 -9.243724 -1.9822174 6.457313 -5.8303137 -1.6125188 5.572571 6.266194 -1.9204708 0.32382977 5.832396 0.4429541 -9.609955 5.512402 -3.1118016 -11.311652 -21.928314 22.161982 9.135945 10.857653 -7.298078 -10.740051 -4.3934517 2.812484 6.124565 -2.7079623 5.2556157 -1.1180253 17.626339 -8.439017 -3.247329 -8.232682 -1.6685562 2.0470645 1.1092331 -2.512899 9.9223995 2.701832 -3.6250422 -2.7713408 8.594817 -11.430785 -19.020336 -2.2128885 13.161237 5.329326 -1.3700218 -4.4824586 3.7522063 0.26335892 -11.21313 3.9629006 0.1772983 -0.9232855 19.625301 -12.212855 -2.9788055 0.87753403 12.087039 14.956508 12.781632 3.0848145 -13.949906 -7.187088 12.750433 -23.382643 18.313591 12.165865 -16.96107 8.911159 2.1198895 3.8576488 -18.7945 12.031868 30.20311 11.640186 2.2140062 -6.6802917 16.552721 20.854406 -10.640121 -3.9295497 -1.6213126 9.235681 27.79382 -13.620552 -7.582485 11.9767475 -16.386763 1.4071993 16.073174 0.4411444 -24.286734 6.151845 -6.010604 9.06873 21.472185 8.961627 13.993969 -13.275825 -17.848743 3.0596101 -7.024792 -5.345282 14.906827 -5.815456 34.70581 11.875408 -10.5375805 -5.487626 7.3571362 13.529767 12.850255 -3.649932 -1.3909732 0.65694386 13.457319 10.5400095 -6.4961176 3.7870324 -4.944496 -1.5448469 -19.872889 -4.3908873 4.633136 -6.6466985 -4.4426107 -0.8475949 0.9254447 1.1755269 10.668872 4.7134094 4.088557 6.942679 -6.4134245 3.8937817 6.4181247 -1.9687603 -1.5503544 -1.3842667 1.8390715 -10.0652075 7.075875 14.0916195 1.3286097 -2.040825 -4.002308 -1.244833 4.091955 8.188512 -1.1672564 3.72632 -6.8754516 -4.477412 0.26518652 7.645559 -1.9869962 5.1353974 2.0137005 -8.306 -0.46207553 -8.969275 -5.888276 5.2086163 -9.422018 -9.782209 1.0133455 -0.9579252 6.457773 -3.7769384 6.147024 11.791481 5.537082 -1.3695048 -7.704675 0.79153514 6.9376607 0.30167475 -11.226016 -9.332906 -1.8204448 -7.6121573 -7.2136097 -0.7963732 10.222645 0.04491748 5.3587484 -5.984972 -3.6839092 -1.0503433 3.8328192 9.540155 -1.9353358 6.189958 0.8589433 5.988177 2.3538325 -18.74007 -2.0426056 -2.7696216 -6.146501 -10.395476 -4.0411706 4.000616 -7.649064 -1.6413217 4.7160783 4.15974 7.909367 4.844442 6.2141466 -4.0046506 0.33255997 14.748058 20.927517 9.116592 3.8547091 -0.20047745 8.225605 2.9408305 -10.230092 -10.009964 -4.502865 6.6912365 13.86362 -13.190267 -0.7970681 -4.6755514 18.187847 6.157573 3.7837548 -3.6373172 21.274315 -3.297688 5.5739207 -16.768585 1.4814914 -7.380042 8.608729 6.281904	Myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside] is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the beta-D-glucosyl group has been converted to the corresponding acetate. Identified in PMID: 23549747 Fig. S21 peak 4. It is an acetate ester and a glycosyloxyflavone. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-).
44237331	1.9113083 5.1746616 1.5443046 -8.627655 0.86066484 -9.3894825 -5.688251 5.513734 -5.6491613 4.5433908 10.891958 -10.780341 3.2828107 1.6707642 1.5927744 -4.842048 0.735218 5.0902467 -12.6586075 3.3208902 -6.1673956 -5.286035 0.3068932 -15.550144 -3.0260038 6.0198708 2.4638977 13.356622 -6.3755383 -6.028512 0.23478225 -6.201754 1.5325103 6.7213025 7.050094 6.1088014 -2.2808561 13.781186 -0.9512984 6.638087 -3.052044 -5.0962634 -0.33438858 -5.1799293 -6.359062 -2.581559 0.8591625 -0.35222203 -0.88471544 6.844386 10.629651 2.2913866 4.999803 6.4554954 3.5226579 -5.3456 -1.5364913 -2.5951326 0.01499781 -2.4294055 -3.5100574 -7.890967 -1.7933927 10.879707 4.3930316 0.36855194 0.13264164 -1.5685053 4.3275623 -1.5161989 2.5726516 -1.1404034 -5.3158374 5.326971 -5.085798 -2.1864438 -6.802758 9.745559 4.639814 6.337525 -5.7194405 -5.557926 -0.61326504 4.505525 2.5474436 -1.5691673 -1.4771976 1.7919807 13.849865 -5.920499 0.4100482 3.0194552 5.3248043 0.38249296 1.048604 -1.7522709 3.3068624 -1.9465516 0.49199158 6.313638 5.7638464 0.1380912 -7.073147 -2.5788305 -7.3166904 5.969112 1.7465867 -4.484967 5.1712003 7.6160703 -5.0478578 3.6122212 -10.270936 -2.1262867 5.8952246 -2.159181 0.794451 3.8460798 4.969499 10.651481 12.437119 1.1790898 -7.201159 -2.2035277 6.4601583 -16.735924 8.749919 11.319838 -0.95909214 5.6417747 10.256801 -7.044983 -7.8238025 3.3587234 9.092815 1.8933558 3.3267884 -0.6215411 13.741214 2.9907117 -6.377064 1.9346468 -0.5967021 5.9805293 14.188671 -18.236183 -5.5908165 9.903809 -8.047951 2.1127553 6.399648 -1.253079 -11.168087 3.289548 -5.3088455 5.4817476 7.2459335 8.519228 13.247237 -4.3201213 -11.832685 2.569744 -4.273332 -7.7322016 11.5564 -1.4837768 9.532528 12.099325 -6.2879734 4.4486756 4.014099 9.062367 1.7279572 0.8950661 -0.36588883 -2.0174985 13.548115 4.788791 -12.43744 -10.124541 5.2480626 -0.5021133 -9.086021 -1.0776124 7.1241193 2.1918666 -6.489459 2.1382127 2.7289107 8.430295 5.748386 10.229641 -0.8734394 -0.3293303 -3.8133056 2.1300726 5.1107306 4.526642 5.068735 0.90277433 -6.5418844 -3.788034 4.6664934 5.9291964 0.8099455 -8.136053 0.72514755 -0.55191016 3.5610454 1.8414531 -5.287981 1.5198538 5.696946 -9.380067 3.8170822 -1.1167086 -7.6298833 -1.1701516 7.280622 -2.985454 0.10558599 2.6364822 -9.859567 4.0329647 -18.134096 1.6848611 -0.454449 0.5877348 -5.5058494 4.4793496 1.9282019 7.8079457 -4.9142556 -5.8760405 -1.4768035 0.2877495 8.172919 -0.29798734 -4.7274003 -0.09925789 0.5389625 -4.3965125 1.2002492 -3.2656362 3.7502239 2.1084912 2.2311435 -1.2883472 -4.9929 6.8256655 5.779806 2.6727464 0.7710501 1.9570416 -1.6521158 -2.8268886 6.3302717 -9.418691 -4.8703556 -7.267079 1.1330035 -8.923044 -3.197986 -3.143191 0.9137224 0.9390781 0.23506647 -4.59752 5.725973 -1.5924618 -4.6284223 -4.7862234 4.190613 7.8772445 3.6419923 7.7081604 -0.8539659 -0.67740005 6.0175176 -3.6503189 -10.078766 -2.9939268 -6.3086677 -0.042022645 9.459537 1.2678939 5.0904818 -1.100739 7.594545 5.2324986 8.1421175 3.4630594 7.272416 -0.60893536 4.353275 -7.91598 5.2570095 -1.5288038 6.591752 7.7162356	16-feruloyloxypalmitate is a monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.
131953079	0.04072587 15.222501 -3.207454 -12.976906 4.6075244 -15.761509 -4.295317 12.803525 -7.7456384 7.2282267 7.628773 -17.132685 -0.06710984 -2.4960797 -1.8249309 -10.650896 -1.047453 1.5389922 -19.485832 8.413607 -17.713493 -14.800074 -8.939056 -19.550987 -9.22062 12.403771 6.0806475 8.934773 -7.34591 -18.73085 -2.329419 -6.124116 2.9158356 18.674068 9.749969 11.251257 -7.61868 18.787312 -0.93623495 14.528993 -6.8236914 -5.2940345 -2.7532043 -1.4500759 -20.524197 1.5385805 3.8920467 4.2166424 -5.4630413 10.883258 13.027139 2.7994137 9.354718 13.930362 10.336704 -5.3657804 9.911334 -0.922896 -3.6459436 -6.0845647 0.36826715 -7.8122835 11.615374 11.325662 -7.6457434 4.9216127 8.896654 7.106207 -0.49513483 -0.8802464 1.1595922 6.097392 -15.033571 1.1331865 -5.5932875 -6.811482 -10.600218 5.7280602 12.9763365 10.529519 -12.723577 -15.9824295 -4.001573 15.504332 9.922973 -4.508345 3.454019 10.980496 18.024132 -5.905027 -3.542698 3.3028073 0.065271914 7.6269507 -5.501878 3.9851532 3.6803935 -7.095935 -2.5166376 6.607988 4.4298706 0.04624653 -13.059921 -6.4445553 0.62755185 -1.3126338 -1.4834812 -2.4065094 1.9527379 19.686943 -18.331184 -2.5844207 -15.953835 -1.856755 8.339734 -6.0481057 2.0683253 7.2592807 5.303472 18.559864 15.775327 -1.5795714 -19.087072 -7.2437515 14.885739 -22.861517 26.374884 18.066505 -1.8620317 15.510008 20.098457 -7.4178667 -16.550894 16.431818 20.391457 -1.9794394 2.1872873 -5.9826603 28.267986 6.4453473 -4.184934 -4.793551 4.159587 17.402475 22.918451 -19.054094 -8.021352 21.658695 -18.604504 1.0899056 10.542511 -3.0299523 -15.999822 3.9869032 -6.8747883 -2.6267924 22.282785 11.732208 18.251074 -11.768678 -19.800322 1.0885785 -20.255571 -9.977574 10.177378 -14.052437 26.645449 15.587754 -13.042199 0.25231245 -1.3393962 8.575219 11.387425 -1.2998955 3.8691983 -7.3468184 25.936356 18.551105 -20.23434 -15.186299 9.293991 -3.3119025 -11.416043 1.382662 14.74664 5.6608415 -7.603585 6.370272 9.088322 7.6454616 21.788498 17.93046 0.86795306 -6.2931013 -11.271625 1.4605637 7.1390667 8.446228 3.8173668 -3.2265267 -10.609868 -14.08951 9.745547 15.75649 -1.1184679 -6.230434 7.9085565 1.442741 8.175312 9.915606 1.0739918 9.18494 8.920619 -3.590847 11.9595785 5.3773775 -12.999272 -1.0289457 4.597127 -1.8686955 3.7249665 -1.6575428 -12.550932 4.8305697 -24.703518 -4.1500726 2.7743134 -0.7622171 -8.304713 2.2112498 -0.7540912 8.160887 -11.163307 -8.030546 3.551118 6.544795 11.254413 1.7941239 1.0347908 1.6520864 9.373499 -7.6131115 -6.042862 -0.4751825 4.47897 -7.7292023 8.63652 -2.5902321 -10.687653 6.851317 20.31315 7.89443 0.9579203 6.8539734 -8.914265 0.38070232 20.246805 -14.894345 -1.1963454 -13.985989 3.7349293 -15.883474 -7.8231235 2.6728525 -0.67889917 -0.3414499 6.428421 3.702739 17.340687 -1.5774696 -5.614452 3.1543198 11.138428 13.990997 19.328953 -2.88626 -0.79480314 -2.6127946 -1.3966594 -7.4697566 -15.61205 -5.662806 -2.4646435 4.786076 17.575762 -3.8968565 2.1349716 2.065111 11.686837 -2.122307 22.041878 -4.199061 15.210213 -5.5832987 3.8010173 -17.754768 8.569004 1.1422786 11.957446 8.000125	NBD-N(Me)-DKK(Biotin)betaA-OH is a tetrapeptide comprising in sequence an alpha-aspartyl residue, two lysyl residues and a beta-alanyl residue, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety, while the epsilon nitrogen of the lysyl(II) residue carries a biotin moiety. It is used a peptide probe, with the biotin moiety finding application in immunoassays. It has a role as a peptide probe and a peptide allergen.
23615192	1.3396033 2.1962595 1.3637131 -2.9170043 -2.7930639 -4.1095943 -0.036342867 2.676906 -1.4193655 2.2370436 1.696932 -2.1665707 0.3389967 -2.8287928 -1.8381212 -3.678684 0.029194944 0.41033596 -2.3233829 0.9665243 -3.2533634 -4.140799 -2.2538183 -4.1449537 -1.2485673 2.423916 2.5446253 2.7724917 -1.8694069 -4.0711746 -3.0325294 -4.2075334 0.9110536 2.9077802 1.4479316 1.8891115 -0.26575914 3.8957434 0.4721258 6.6377964 -2.4214792 -0.72628564 1.2238767 -0.21165687 -3.6862805 1.6978592 -0.2871946 0.538714 -2.6007593 0.66495323 4.4728866 0.62490463 2.3368592 3.6553676 3.0204751 0.16041976 1.3931744 -1.7470964 -0.43950254 -0.02830512 1.0554833 -2.1121073 -0.0406024 1.2338438 -1.2686691 1.2200695 2.0735154 -0.09169458 2.4115908 -0.6954251 2.3394735 2.824965 -3.7592473 -0.9296449 -2.667115 -2.0960686 -2.4976242 -1.0048764 -0.19153762 1.104269 -2.3786101 -4.691626 -1.185411 0.77829033 1.777814 -0.991019 -0.9856218 3.4878037 0.08879048 0.15398604 -0.4554621 2.6025562 0.3215925 2.3708844 -1.6501286 0.8161259 2.1345842 -1.2909826 -1.393719 -0.5607194 2.0176272 -0.70320845 -2.3749442 -2.469141 -3.3745997 -0.39844078 -1.1064107 -2.0123768 1.106874 2.7514777 -0.86070275 -0.04652924 -3.3249223 0.6146622 1.2671118 0.5119175 2.1921473 0.31578624 1.286726 2.0662181 2.9625978 -1.4886944 -1.9400111 -1.5782441 -0.24886574 -2.703956 3.2289307 3.743391 0.54750454 1.2196574 3.4305782 -1.1725966 -3.0254216 1.3803757 2.2887282 0.85694104 1.0574285 -0.30229336 6.793115 0.26826462 -0.25963897 -0.13137451 -0.57435876 4.124186 4.528912 -5.437854 -0.46015778 2.8594344 -0.13570163 1.0995667 0.34480345 0.38165152 -3.8053322 -1.4495823 0.30199367 0.85076094 4.5564427 2.1437232 3.8473127 -0.35434255 -6.4660897 1.9154633 -0.77501005 -3.219188 1.3337809 -4.3244348 3.2447913 2.7235167 -3.5866024 2.0402973 0.41565856 1.8970487 1.0653393 0.7731674 0.40067503 -0.8103386 3.9587493 3.498808 -0.674026 -4.5132833 3.5056665 -0.5658626 -3.00422 1.4132307 1.3198574 -0.14830576 -3.3799603 1.8427706 0.8058617 2.6363113 3.6541317 4.948853 0.86023927 -0.32194236 -3.6600258 0.8502219 2.3028154 2.348762 0.42933977 -1.4145188 -5.081378 -0.9811584 1.5656345 3.9580522 -0.9701863 -2.0548878 2.2162797 1.4572029 2.306783 2.522846 -0.4329319 0.13239679 0.7856858 -1.6288881 3.3862798 -1.5782256 -4.2936196 -2.6824982 2.9494627 0.7250666 0.45953175 2.6463945 -3.512351 2.6026876 -5.738541 0.2649731 0.63772005 1.7168117 -3.0551941 0.7552506 0.26989236 1.5385615 -3.3204277 -2.172995 1.5457742 0.36310768 3.9133556 -1.7538278 -0.77360344 0.06805083 2.1483788 0.09653544 -1.1583744 -1.0886997 1.6708624 -2.878391 0.4383237 1.6433618 -1.7168226 0.57756567 4.0937314 1.160637 -1.628196 1.1837043 -0.7342086 0.2244643 3.5254872 -2.019202 -0.16686094 -2.772181 1.6548587 -4.154422 0.46692738 -1.3771337 -0.29382992 1.3473907 0.03638476 -0.6299716 2.6435168 -2.6833801 -2.1313312 1.6490612 4.6229763 4.1259627 1.5885191 1.0038851 0.6989543 -1.5086893 -2.153358 -0.9940301 -2.4578466 0.8674007 -0.44623172 -2.5350642 2.3370419 -0.2405282 0.8996612 -0.27812266 1.5543445 0.17935674 6.7202563 0.84178233 2.0445068 -1.0689242 0.12305786 -2.8326497 0.74207 0.059582025 4.244665 1.9821737	2-oxoadipate(2-) is dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a 2-oxoadipic acid.
3016	-2.2533765 5.6210103 -3.4014175 -1.5955113 0.77387226 -5.7272463 -9.158738 1.9622465 -3.3000336 0.6890204 4.3621354 -5.1944633 0.0348965 7.729112 1.8459253 -1.0576241 2.9314806 2.4388928 -6.624264 4.34944 -4.183996 0.31395283 -0.50557196 -4.7361403 0.4710454 -1.4462024 -2.734777 5.6397176 -1.5335428 -4.7402267 -2.0063071 -1.1548976 3.5559788 3.0602984 -0.4074984 4.5870194 2.8433049 0.05422271 0.020335041 -1.2012349 -1.7961302 1.430008 3.2310936 -3.6251733 -2.2840197 -2.67834 7.4611707 -5.0644045 0.2908835 -0.20516306 5.596729 -0.5967838 3.8555362 2.2636685 -4.1329317 0.29277408 -3.243531 -4.9439573 -5.956442 -0.61787856 -0.30059984 1.1967876 -1.7512767 2.1625497 -0.85583794 2.0217316 -1.2417382 2.398604 -3.6511245 4.352068 0.9129368 2.4509547 -0.04734558 -1.1123974 -0.44496873 -2.5987792 -2.5697298 7.002447 8.310708 7.6101284 4.0292263 -2.9854178 1.7607802 2.2280457 -2.264746 -1.0774757 1.9896922 -2.5357647 9.1100645 -4.2514668 -1.7583947 -7.134881 0.15307 0.27342337 -0.7893659 3.6436126 -2.8143098 -0.12138616 -6.199326 1.2955784 -2.9130337 -4.6695414 -5.3506002 -1.3972526 3.563668 1.5520952 0.46859258 -3.4480245 -0.6665654 3.5202308 -1.7459642 -4.899467 -3.9282532 -4.7407136 6.515347 -3.538527 2.1682043 1.7589972 1.3726643 5.0846167 1.0326041 -3.0450385 -4.7548876 -0.25364524 8.225708 -5.2065315 5.8567095 4.8790064 0.99495995 2.08205 4.4847045 -0.98630255 -8.042514 2.3782003 8.092495 4.3951216 -0.5526 -3.5973206 0.52155775 5.6605697 -1.0680903 0.15124798 0.4109205 2.8477824 8.198567 -5.036831 -3.8861203 3.1761007 -5.161103 0.6520656 9.305355 -6.45261 -10.994762 0.92801297 -1.847368 -2.1862 2.8718219 -0.54053473 -0.45926103 -6.9495025 0.3949765 -0.53399223 -7.8669786 -1.6218823 3.6632931 -3.8924494 11.186669 3.132324 -2.6159923 -3.6651976 -1.3184396 -2.5362442 8.062996 -1.5821193 4.7580137 -4.338003 2.625199 -0.5010265 -4.7693343 3.135996 6.8075366 0.5032761 -4.997483 -3.7427485 4.502776 -0.66526157 -7.7156487 5.606837 -3.07738 -0.19044958 9.177167 -2.2054114 0.20444019 -2.5659342 -5.1648035 -2.1508152 3.090077 -2.190303 -1.1816217 -0.3032837 4.657755 -10.071687 1.1424645 1.092563 1.5066497 3.7815695 0.8984766 -4.397984 5.5716796 1.6697178 -1.1365845 8.762427 3.7025092 4.192543 6.020455 1.5116813 -1.4379907 0.90345865 -4.0474095 -2.2230098 4.736213 -11.706229 -5.366113 -4.5003247 -6.5768585 -0.033332422 7.2331314 -6.601896 2.5047133 -4.8228574 2.377333 8.371391 4.989706 -2.123703 -1.5815856 0.3808952 -1.9612346 0.89955366 0.75398004 -0.04850793 -0.70248014 -8.524582 -6.3465896 2.5429769 -2.433729 -3.9383256 6.5238147 1.2221649 -5.4064283 0.8450411 3.4767418 6.9251695 5.175225 -3.085419 -4.496844 -0.9633838 5.1927657 -2.8467796 0.58234316 -7.911776 -0.6779954 -1.9740475 -7.466314 4.3370895 -7.834633 -2.5685625 -2.41039 0.9976661 0.99037635 4.8510923 2.8781915 -2.858878 1.3278972 9.885625 10.482126 -4.502436 2.8779097 5.0684023 -3.0045514 -2.7516756 -8.485495 -6.7487626 -4.4491735 6.9329805 2.072383 -1.8826699 3.132314 -0.9205623 3.6845982 -0.6604736 0.9548624 2.4184706 6.695325 -4.3097444 4.365109 -3.3019238 2.2299619 2.3038223 0.21764651 3.551826	Diazepam is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant, an anxiolytic drug, an anticonvulsant and a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound.
14079	-1.5937401 1.2928677 -0.7931562 -0.5304449 -0.57112724 -3.1301649 -1.8170104 0.8722567 -0.53801113 0.41595927 0.8877065 -1.2449865 1.0970519 1.5604293 1.0888833 -0.78816295 0.9317135 0.29270476 -3.5459266 1.7019945 -1.2229912 -1.152382 -0.33557236 -2.1316152 -0.21975398 -1.2711695 -0.29634893 2.1380303 -1.1506035 -1.8205843 -1.024091 -1.0022416 1.326734 0.9188 0.43213138 2.3588333 0.93898475 1.0025315 0.7176164 1.0997198 0.17895344 1.5911357 0.0127214715 -1.6327423 -0.7882153 -0.5359634 2.0657094 -0.47600412 -0.45322198 1.0911329 2.6348732 -0.8238171 1.2772555 1.4981213 -0.14937863 -1.1789554 -0.96283484 -2.1563895 -2.0423284 0.0587651 -0.21624592 0.10558793 0.19651482 1.2414253 -2.097346 1.5074788 -0.45281258 0.93817616 -0.10292855 0.59831667 0.40860182 1.9932206 -1.7356514 -0.5625546 -0.6871067 -0.43557748 -2.419822 0.5893777 1.6520584 2.912468 0.43091694 -0.8882686 0.27747187 1.2791132 -0.5431379 -0.8788627 1.1016073 -0.824667 1.1997929 -0.2654419 -1.2195535 -0.9418476 -0.08207299 1.2927359 -0.12180995 0.84357613 -0.14012855 -0.2535496 -2.3063605 -1.2071217 -1.2495377 -1.3146703 -1.8530495 -1.4386578 1.1176406 -0.42621744 0.63296425 -1.9997585 -0.13417436 0.95258176 0.33743277 -2.240894 -2.2297573 -1.091469 2.5535953 -1.7765133 2.1236095 1.3292803 0.72391814 2.2435615 0.13720635 -0.360146 -1.3215649 -0.5042254 2.2246852 -2.2839372 2.6557724 1.6463658 0.8657168 1.345878 2.5750866 0.43523932 -3.7092502 1.6413655 3.0884035 1.2021474 -0.59135085 -1.6466413 2.452614 3.7152991 -1.043489 -0.79968405 -0.4146412 2.1984367 3.6130497 -2.707323 -0.36827418 0.550305 -1.9467744 0.9179023 1.7621315 -0.357742 -5.3427234 0.2245158 0.62663436 -1.126208 2.0281353 -0.4131282 1.4151307 -3.0127113 -1.5043974 0.69584453 -1.365969 -1.2183335 1.6500276 -2.2897112 2.7397304 1.8685248 -2.1614728 -0.60657656 -0.54773796 0.19807193 1.8912411 0.14155532 1.0063658 -1.2804291 1.5995333 1.9746962 -1.2500265 -0.6924653 2.9932683 -0.8862126 -2.0105157 -0.17649138 1.6486987 -1.1980964 -3.2155128 1.7831125 -0.8966492 -0.4174211 3.7352197 0.10581191 0.32914418 -0.76022613 -1.5506736 -0.16983092 2.4899032 -0.48500177 -0.6340115 -0.5500844 0.15783805 -3.3142145 0.9482007 1.309004 -0.48754758 1.1465687 1.4775047 -0.2357018 2.389274 2.055516 -0.4816178 2.5749817 0.77671754 -0.031344622 3.1298628 0.51002717 -0.97850776 0.638796 -0.3913553 -0.62911963 0.8899009 -1.4695622 -2.27216 -0.8912271 -2.755585 0.6913199 1.4252402 -0.4619673 0.76438844 -1.0861046 0.310111 2.7317245 0.08624512 -0.9775226 -0.25008875 -0.084036514 -0.8235155 -0.40298343 0.034125447 -0.35228193 0.82090694 -1.3453227 -1.4063714 0.06643559 -0.6043373 -1.9042091 1.3844717 0.81477934 -1.4519414 0.858865 1.416785 1.4680071 0.6193282 -0.42708337 -1.9105989 0.28922784 1.2568922 -2.145456 1.0863116 -1.405751 -0.7925469 -1.4044247 -2.4580455 0.7273292 -3.1784763 0.41049445 -0.5594491 0.88500595 0.7963021 0.6312717 0.867827 -0.7975062 0.92810243 3.93599 2.4988618 -1.8768674 1.3963773 1.8033557 -0.60600895 -0.7537669 -2.696982 -1.4568005 -1.7442393 1.76707 0.8506706 -1.8404907 1.3813686 0.22227429 1.6939962 -0.9223858 1.7977622 0.47115403 2.0497932 -1.2867662 0.20841654 -1.5504062 0.048396036 -0.1443257 0.9595445 1.3608077	2-acetylpyrrole is a pyrrole carrying an acetyl substituent at the 2-position. It is a member of pyrroles, a methyl ketone and an aromatic ketone.
91972198	6.182553 79.82326 25.623672 -33.08451 5.889858 -128.00491 0.2207073 30.5279 36.140797 31.25374 25.98941 -58.59034 -44.22509 22.956657 11.936131 -22.514336 24.25278 -10.4965515 -164.23943 69.9837 -63.738327 -98.46608 -60.758747 -75.76718 -61.45096 43.077003 16.840097 70.367004 -18.53585 -52.159203 17.85247 -34.3647 2.8639338 69.987785 115.90047 25.209743 -36.304348 110.791046 -8.830128 24.173027 -74.83252 -3.387011 -11.6778345 -15.6737385 -68.118126 -5.9258766 -12.839528 44.23106 -17.148762 123.32791 74.56206 0.37274086 67.25589 29.957388 91.28186 -21.756828 -4.2930665 46.207516 -26.222496 -29.230158 19.094593 -87.25198 22.514664 102.46519 -7.3078384 0.32365093 28.048372 11.243826 21.000404 -35.463394 -2.2678542 24.457037 -78.71152 51.563072 -4.4530644 -17.966438 -88.25086 86.57202 2.3687942 30.214079 -76.71 -47.206722 -18.137383 38.73304 35.338253 -23.134352 68.16927 32.159893 99.3145 -40.228607 4.55081 12.747578 17.321766 10.06783 -9.504628 -12.455397 57.560097 1.1373634 23.779114 7.23706 77.6303 18.431683 -92.18294 -18.371286 8.24868 32.921505 -1.9822617 15.1902895 20.260456 69.30091 -60.190315 36.31395 -16.438019 -10.598235 84.54153 -43.636982 -36.218727 38.34092 80.56611 66.32418 86.1212 34.466614 -107.54034 -21.06964 46.621746 -147.19672 110.61346 95.87486 -56.675945 66.637794 49.709373 0.5161973 -87.30634 100.336876 146.83405 3.6469684 47.70551 -0.9152638 136.69745 64.75607 -61.49476 0.26661947 12.530163 46.52048 155.60725 -108.99859 -50.810257 126.718025 -89.691154 20.822348 59.331905 26.896275 -87.04327 25.075586 -19.405283 54.298237 127.263954 104.27525 151.44962 -30.456236 -124.01284 9.690963 -76.53442 -30.666164 52.277065 -17.126205 174.08063 61.55837 -75.755974 26.97621 58.553062 92.67727 40.830643 -14.7926 -30.279064 4.4545302 134.32098 87.71471 -59.865376 -57.280468 -45.905697 6.923084 -75.59847 12.60231 46.64772 7.076942 9.874163 -30.82876 46.25983 30.011848 48.888912 88.88699 9.433548 23.595387 3.1156688 44.391018 30.04636 31.369434 21.014877 12.04149 -32.15008 -11.024725 54.085716 84.343544 46.859077 -28.01609 -4.044418 -0.53642297 6.834456 57.013184 7.7781267 -16.84341 -21.739723 -47.24067 -22.836555 36.76351 -42.992607 -3.0599287 72.24184 -39.86843 -29.189201 14.21101 -22.314857 76.49303 -102.00094 -45.055084 -69.94178 28.69073 -10.646366 50.363174 8.749038 30.95267 -10.505475 -16.813257 1.7402873 1.672125 106.41732 -0.8638937 -90.19107 -37.66872 -14.670992 -16.952063 9.22432 -21.313648 73.670296 13.307422 3.3307252 -48.0953 -27.563173 12.865781 49.546207 15.631648 -33.651615 36.790466 35.31464 32.612778 25.58616 -106.80669 -53.175144 11.22382 -30.803852 -53.58356 17.053967 -22.231106 44.917995 -24.597002 40.18505 -7.4796534 74.34128 -32.703667 -10.469765 -2.0305884 6.338112 -2.6494057 92.40275 117.35581 -30.324848 -66.77802 56.046196 13.608412 -8.610261 -22.4156 -8.650228 -2.2782445 82.19215 -32.50296 -22.759754 -28.02889 77.061 21.796144 56.05354 -35.834187 118.061844 -21.70148 28.140974 -113.36302 -2.7256217 -22.34467 61.5675 50.85952	Lipid A-core 1-diphosphate is a lipid A that is lipid A-core in which the anomeric phosphate is replaced by a diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A-core 1-diphosphate(11-).
91856782	-2.3271275 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.85716 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.2751307 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187665 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086354 -8.1484165 -18.997438 14.477346 -2.0348854 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849636 -6.885982 9.922898 4.7550173 -0.0877838 -4.358305 11.021786 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.5749354 -4.065649 17.140242 16.221905 -10.916313 0.7550254 5.9930053 4.4381943 26.932388 -7.2063165 -10.398538 18.721073 -15.5276575 3.4320884 12.275757 4.8924317 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.24226 -21.038948 1.776036 -9.642932 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962124 14.157764 13.696691 -2.9476354 -0.74037 -13.8894005 2.8463154 -12.124666 -0.4190532 1.3232123 -5.320441 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092333 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558532 -16.437561 -7.2368507 -5.533235 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.997363 -9.8645935 -7.671033 3.9322753 -0.30997434 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336341 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-beta-D-Galp is a trisaccharide consisting of two beta-D-glucopyranosyl groups and a beta-D-galactopyranosyl groupjoined in sequence by (1->3) and (1->4) glycosidic bonds.
86290192	0.8678622 10.325201 -2.6386542 -1.5883306 2.572755 -15.274556 -2.9641466 6.612429 2.2447429 6.1389985 5.698796 -12.610117 -3.030172 6.395466 0.37301832 -3.5429208 2.0212886 -1.5354022 -20.184784 8.666693 -7.4596195 -8.468677 -9.807231 -6.502159 -7.392798 3.5496025 -1.7313823 5.7466974 -3.344595 -8.497234 -0.18842849 0.62484026 3.454403 6.8956614 10.225924 2.6532936 -1.4274368 7.6106925 2.066849 0.42074987 -6.7677107 2.8141608 -2.5113845 -0.96137273 -10.160153 0.22641288 2.153573 1.0761808 -2.8409886 7.3359866 8.255846 -0.27459258 4.0215898 4.154697 8.7704115 -1.9974592 -3.0898514 -1.0718579 -4.3286285 -4.5769124 2.1591165 -7.685154 5.7558656 8.676648 -4.5024967 2.3967865 2.0405746 3.440015 0.8831652 -0.092349865 2.3763416 4.212646 -9.893966 4.0287747 -1.8124969 -0.42252135 -8.483952 7.9563446 1.2162076 5.499428 -5.2710905 -7.0424304 -1.3282458 4.950549 0.17378865 -2.267114 7.4330177 4.812523 8.838767 -4.7479687 -1.8535959 -2.1291704 1.8601223 1.2245392 -2.3827744 -0.3532663 5.756738 -2.5874593 0.18194851 0.9149663 4.7108145 3.298465 -10.136489 -1.9130465 2.5838795 -0.54428464 3.6043057 0.68212897 1.8043027 7.749877 -6.8268437 -0.1181048 -4.4277124 -1.7715896 9.439334 -4.174902 0.4698205 1.0687976 7.8994255 8.001725 7.6841817 -0.34825462 -14.514889 -1.416448 5.1976943 -9.915852 13.884962 10.8252535 -3.2816136 7.6520467 6.844911 1.801309 -8.674592 9.261764 15.949546 -0.43769395 5.0200086 0.32652915 13.753873 6.1411514 -1.8581901 -0.16714367 3.741663 5.9447284 17.964746 -8.366246 -6.5586176 14.820179 -11.212167 3.4078262 10.5892 -0.8860493 -12.349167 0.820938 -2.8223774 6.507618 13.380302 10.2439995 11.82507 -5.3103228 -8.59529 -1.0617416 -10.753763 -4.2334523 4.216028 -7.12983 21.58489 6.0352783 -5.4637938 -0.83387893 3.8015099 3.925818 7.7337065 -2.848059 0.24068004 -1.7906764 14.023598 4.507856 -2.3961096 -2.844997 -0.5154841 -1.1363893 -6.650623 -3.1518443 8.513369 1.3671517 -0.29111198 -4.920287 3.3378015 -0.8506225 10.816991 5.1124396 2.286983 -1.6104901 -3.8755038 6.3659015 1.4339207 -0.24364439 -0.43531007 -2.1788013 -4.8737535 -6.1852026 5.264866 7.0678973 4.9421153 0.18037057 1.6111523 -2.9980583 5.989126 6.1152034 1.4194951 3.1784754 -0.8243303 1.0556115 0.6223916 5.9459705 -2.8101773 4.43994 6.486449 -3.8929741 -3.2551048 -8.46168 -3.930961 4.5096984 -11.160911 -4.6746373 -6.5761256 -2.23436 -0.99204177 0.68505657 1.064881 6.2418413 -2.2092059 0.56733376 -3.167461 0.7965363 8.641795 -0.4799362 -3.2857292 -3.8554287 1.0383108 -5.4909363 -3.0890663 -0.13880438 4.0422654 -1.900219 1.1751522 -5.3711925 -1.7715844 1.0142969 6.6535172 4.6990476 0.22954732 3.9810958 1.0974941 6.9103603 1.5501666 -12.867709 -4.561553 -0.53149074 -2.905441 -4.40178 -1.9166901 0.8444506 2.3514218 -3.0686522 4.778473 1.033984 4.094788 -1.0580046 -2.7052956 2.929477 4.658627 -0.7439309 11.876037 6.5369153 0.9368183 -6.005197 1.3951983 1.0350161 0.10200223 -7.451843 -2.216938 0.10220033 7.6095695 -7.461192 0.17282966 -3.5408835 5.6038613 0.09919616 5.0699024 -5.149468 10.662501 -3.7159681 1.8720891 -8.747223 -1.0641724 1.3238796 4.2176356 4.8943605	Lysidine monophosphate is a pyrimidine ribonucleoside 5'-monophosphate that is CMP in which the 2-keto group on the cytosine ring is replaced by an epsilon-L-lysyl residue. It is a pyrimidine ribonucleoside 5'-monophosphate, a member of cytidines, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a lysidine and a cytidine 5'-monophosphate. It is a conjugate acid of a lysidine monophosphate(1-).
53262379	-5.318923 11.434654 6.8144145 -1.0878412 1.3359497 -33.619 4.0774245 -0.83856285 20.206629 7.689109 -0.52645946 -8.507625 -15.266423 9.201801 8.209744 -4.567294 8.709512 -15.200836 -39.42437 18.724115 -9.483904 -26.291172 -19.166964 -8.989244 -14.728058 3.7267792 5.3078423 10.19563 2.604066 -11.038191 3.9936965 -3.3700695 5.580002 15.095644 27.70141 1.2092613 -8.554636 17.222507 4.9586086 0.7474293 -18.162823 7.4925046 -2.749634 2.1783905 -5.738444 0.1255641 -1.247299 11.959136 -2.1824868 35.413063 12.535813 -5.0965614 17.111 3.1963217 26.240606 -0.00066782534 -6.1803055 16.778828 -5.824026 -4.114095 8.207684 -12.302117 2.6196723 8.967249 -11.075112 0.6147362 8.166271 6.53253 -1.399941 -12.604544 2.0020928 8.019278 -18.20522 7.0501127 -0.13390133 -10.8306675 -28.93264 18.355164 -1.4363508 3.8540008 -16.572021 -12.900704 -9.620125 5.1261096 9.621259 -4.3594937 15.416711 4.7328286 13.93645 -5.578401 -2.445971 -0.103210606 -0.14278468 7.323397 -3.3196592 -7.6214213 15.560887 4.7094517 -0.33120137 -6.2088594 16.318384 -1.0803618 -23.573744 -1.3008757 14.876103 6.305354 -2.6200495 2.3652308 3.295309 9.2168255 -12.852757 9.942507 5.732273 -3.3768203 24.409346 -16.233406 -7.0268784 9.457808 17.241343 13.776678 15.476109 5.330246 -19.135983 -6.511972 11.587313 -32.46997 27.70537 14.172034 -20.573526 14.534337 0.31434372 8.463811 -21.689222 28.161129 35.67827 7.0613585 8.41956 -5.660172 27.837273 23.10133 -13.101769 -0.33190268 6.1122737 8.069999 37.59989 -14.099937 -13.079238 27.802515 -21.383926 3.399033 14.677513 6.76793 -16.870369 7.359416 0.54724514 9.320062 30.87975 17.027853 33.902287 -7.6389666 -31.71566 1.4286923 -15.439134 -1.751737 10.257873 -4.880066 46.684563 13.51995 -18.953758 0.3071763 13.582717 18.883974 14.5745 -3.7381248 -5.2681255 0.734023 23.685966 22.50081 -5.729036 -3.6050346 -17.435993 3.6631353 -16.914244 0.86547464 2.2909093 -5.7471952 4.6437707 -13.633203 5.651639 -1.5975485 12.228323 8.885211 4.6231356 10.735102 1.4809096 12.617843 3.2959917 2.2611706 3.8716714 3.8794472 0.32675856 -3.282294 9.022276 22.471897 8.309275 -2.0081336 -3.0781898 0.8324709 -0.7444985 13.191187 3.72886 -4.351006 -12.312078 -6.2739096 -8.469645 14.741733 -4.7206545 0.05124013 8.890122 -9.94702 -3.3865294 -0.2886288 -2.4421487 16.38883 -7.1824064 -15.659482 -16.341267 5.7353983 6.870125 8.689177 -0.15851149 3.9744031 3.6470237 2.2703257 -3.8383865 2.7122293 17.849009 -1.3916116 -23.383945 -10.569018 -5.055607 -2.0547843 -1.007627 -4.7023864 14.158348 3.7693753 2.79107 -12.053763 -4.8034034 -3.1373942 6.089081 6.0416145 -10.316981 9.668875 10.45986 14.211116 0.46264917 -24.578869 -10.919888 5.846792 -11.355866 -11.185261 4.056766 -2.2734 3.361415 -6.873696 12.089526 9.804643 17.173126 -4.078776 1.5455376 1.3786036 2.843309 2.1562836 25.361092 23.937216 -2.9855986 -11.436954 12.843568 11.4563875 0.15928489 -4.2867618 4.3620996 0.42782092 16.76829 -15.358366 -9.389314 -6.3227077 20.33943 5.844635 9.804673 -10.846698 29.775007 -2.848815 7.5679593 -25.995861 -4.493771 -5.946265 14.439782 7.1876726	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is an amino tetrasaccharide in which an N-acetylglucosamine residue is linked beta(1->6) to the residue at the reducing end of a linear chain of two galactose residues and an N-acetylglucosamine residue. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
3168	0.62660635 8.819412 -4.752151 -2.7454822 1.4959408 -6.534212 -10.000342 6.050477 -4.5597067 3.3300862 5.2169895 -7.831385 0.47185105 11.623417 1.4601117 -3.6756475 6.1288204 2.9162652 -9.137555 6.6556606 -8.071859 -1.2405487 -4.4244018 -8.720319 -0.7487364 -1.064145 0.2622304 10.345708 -3.0699754 -6.4480405 -2.6804075 -2.1912875 3.5134242 5.694288 1.0496014 3.4456873 6.1570654 4.191619 -3.322229 0.14524215 -3.811758 1.7973385 6.7367663 -4.1437497 -5.7078023 -2.690975 7.7957306 -4.5834737 -1.2693317 0.4186991 8.076719 0.938014 3.5304623 2.907277 -4.9840584 -2.015174 -2.897667 -8.650641 -5.682028 -0.39804175 0.9388676 -0.7027446 -1.5299686 3.6713312 -1.8736966 2.741163 -2.1817572 -0.22563344 0.7583362 3.1941845 0.08216965 2.8069024 -0.7290871 0.36437905 -2.0396535 -2.7731938 -1.7560844 8.823508 8.837206 8.61202 1.6893877 -6.7440305 2.54727 2.5884795 -2.0496418 -4.364712 3.906385 -0.690158 11.629372 -5.1864624 -2.7030838 -5.8061175 0.2643518 1.0210866 -1.3256235 3.7676044 -1.7514739 -2.216587 -8.156547 1.9037138 -3.6827588 -4.6555743 -7.7059836 -3.1282406 3.4892437 3.0453782 1.7073499 -4.923588 -1.0779545 5.48314 -2.432747 -3.7986245 -4.6484942 -2.3558176 8.444286 -5.5051646 4.339297 1.7061951 2.5410461 8.344546 2.3971705 -2.1653314 -8.677101 -0.84704137 7.928711 -7.9853835 8.097552 7.9750004 3.0658054 5.392005 9.5436535 -0.7817297 -12.536561 4.1023417 10.6296215 3.4557848 -0.95655084 -3.591165 3.1778538 7.2543263 -2.7215276 0.6175196 3.223311 6.483174 11.095862 -6.6500916 -3.724515 5.4735174 -7.447172 2.893586 8.7980175 -5.1197963 -12.959846 1.426179 -2.58435 -1.5985911 6.19661 2.747607 3.648129 -7.576421 -3.2085903 -1.2593079 -8.292648 -5.136457 2.6108737 -7.190299 12.601759 3.4184551 -4.5967197 -2.4519458 -1.5913492 -3.210004 8.638886 -1.369976 4.7180495 -4.5022297 3.9692855 0.28365555 -6.360133 0.74396527 10.935265 0.48990482 -5.2497644 -1.128515 7.747354 -0.6180455 -7.996643 4.888547 -1.5067008 1.7203798 12.257425 -0.63226926 -0.25588602 -4.1709204 -6.8992414 -1.215321 4.130718 -0.49670625 -1.0454098 1.2792435 2.5112863 -10.455937 2.49058 3.0938382 2.997203 3.8724997 2.2324648 -3.6656172 7.375273 5.012213 0.23126268 7.582331 2.8039367 1.8634024 8.044095 0.8752564 -3.17123 1.0521152 -3.1714485 -3.1576786 5.094303 -10.057442 -9.133687 -5.3938227 -10.307796 -0.22349316 4.549287 -3.755416 1.6489642 -2.542908 2.016875 7.059194 2.630347 -2.9301908 -1.9226403 1.287813 -0.07899354 2.7239919 2.2817245 -1.784948 0.9504021 -9.426987 -7.5638957 1.2054585 -2.1401381 -3.907897 6.260148 2.8212526 -6.5096183 3.176732 6.6424274 7.5258865 6.8883348 -0.8898896 -6.8282247 1.5377398 5.2648864 -6.603913 0.1168413 -8.386162 -2.4797363 -3.1723342 -7.3974237 3.974899 -8.747164 -2.4670708 -3.1029265 -0.88038534 2.0852582 2.8824935 2.1731756 -1.1425319 0.5367889 9.729396 12.046544 -4.696334 1.5149488 3.384641 -2.8280163 -3.056672 -10.790201 -6.3908877 -6.442685 5.283242 3.6564217 -3.8347437 1.4986141 -1.907524 4.6939435 -0.3009652 2.069317 1.9976218 11.409025 -3.3766868 2.6256332 -6.8421106 3.0996923 0.8508865 1.8070135 6.3352356	Droperidol is an organofluorine compound that is haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. It has a role as an antiemetic, a dopaminergic antagonist, a first generation antipsychotic and an anaesthesia adjuvant. It is a member of benzimidazoles, an organofluorine compound and an aromatic ketone.
145946113	-1.7748024 4.361709 -2.7904875 -2.0376666 -1.5142887 -2.6715062 -1.893832 3.3583 -0.86272705 2.5369847 4.023566 -5.6146073 1.719627 5.029742 1.2127726 -3.0638125 1.786449 -0.3192801 -10.293941 2.3085294 -3.2295852 -4.476825 -2.275299 -4.7500453 -2.841707 -1.2578223 2.4958854 4.816018 -2.598707 -5.1806436 -1.114041 -2.2819343 2.3538547 5.4638095 4.4423184 6.141142 -0.9483313 3.1646307 0.46034986 1.1090835 1.7106501 0.009728044 -2.3624272 -2.7587426 -3.1724575 0.946436 2.6831512 0.53414506 -0.7768914 3.008518 4.3351693 -0.574726 1.4581904 4.1599345 1.2040317 -3.176524 0.14819369 -2.36911 -2.1542873 -1.8253753 -0.360303 1.2526468 2.5361812 1.7594113 -3.4416575 2.9283729 1.7320192 3.5992506 -0.56375414 -0.093068846 3.371942 1.4674371 -4.74339 -0.47843975 -2.2773073 -1.6642729 -3.6123066 3.5222442 4.929775 4.71767 -3.3317025 -5.3431444 -0.055990197 4.4931 -0.31101197 -0.89868754 0.66177726 1.0018395 4.5996065 -2.4978068 -2.3346062 0.3651254 1.2007535 2.4061239 -1.0477065 1.8780209 1.8919101 -2.3060198 -1.5456983 1.378566 -0.31936237 -0.4201267 -6.070668 -1.9928448 2.876139 -0.9231899 1.689631 0.34593374 0.38193306 2.5517042 -4.7876587 -1.5892383 -4.449589 -2.2769086 3.8582718 -1.9031842 1.0952455 1.2582219 0.39719263 6.8509035 3.0984 -0.8867232 -4.9653163 -2.8227754 3.4057164 -3.4710176 7.1636605 3.2738943 -0.20968455 5.218084 5.3679886 -1.4107583 -6.5719423 3.845854 6.455177 -1.3446672 0.9101965 -1.4451299 7.7962875 6.6977234 -1.1676506 -3.8348198 0.51155025 5.91455 6.4564548 -3.4308438 -2.811048 5.3565407 -5.5810523 -0.77145445 2.7062936 0.3695777 -10.147443 1.2070636 0.22083542 -2.3313103 6.2370734 1.5781019 3.2556288 -4.743602 -4.205032 1.0760783 -5.7899203 -3.27428 5.8592157 -4.1880765 5.694539 4.5513873 -3.4551988 -1.8021717 -0.6483313 1.1788682 3.371987 -2.4427269 0.8872703 -0.9504776 6.258232 3.208043 -1.9062133 -1.0330831 1.3155 -2.055379 -2.2484038 0.5040242 3.395694 -1.7791108 -2.4920974 2.0756357 1.0404106 -1.9444566 6.092043 4.2415085 0.83128065 -1.1537664 -3.3272536 2.195815 3.4135923 -1.1407688 -0.31735283 -1.3683859 -1.1469321 -5.574974 3.0454087 5.1378326 0.27154905 1.3143098 1.5073192 -2.4443603 4.686541 1.4038472 0.45160866 5.577552 2.953531 0.8945618 5.0396295 0.7414981 -0.26497936 2.689056 -0.35991734 -0.8143759 -0.9495027 -2.9188979 -4.2535524 0.08355856 -6.449331 0.10655152 2.9766502 -3.0978324 0.036441118 -2.4184182 -2.073323 2.4440246 -1.8958986 -1.0685222 -0.84195673 0.06181394 0.9686314 -0.85301155 1.4188921 -1.346103 2.1995249 -4.4281397 -1.4927297 -2.4401512 1.1429408 -0.53201234 3.8014984 -0.5382393 -0.47731447 4.167219 4.962818 1.1380299 2.278529 3.142996 -2.3308203 -0.9893575 3.2192657 -4.25036 -0.5574279 -2.497161 0.75467354 -5.9832067 -5.0039115 1.4610351 -3.394315 2.6560261 2.3071082 2.2310357 2.7676837 -0.34682477 0.23310937 0.32728085 0.975769 3.3950193 3.3326173 0.349841 2.1264377 1.7683755 2.823514 -1.1552801 -5.744531 -1.4474659 -1.8378444 1.1412673 5.6303773 -2.1349988 -0.541134 1.7779479 4.5343733 0.9603949 2.007199 -0.72244143 4.980274 -2.3758996 0.8955765 -3.415257 0.5521103 1.581976 2.2310283 1.9253198	6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil is a nucleobase analogue that is uracil substituted with a (2-hydroxyethyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
86289841	1.0583023 3.9058654 0.20837656 -7.4642773 1.0637623 -6.2220864 -1.3056911 5.9259453 -5.0224304 2.6456592 3.34308 -10.4192095 -0.5597806 -2.65622 -1.9655173 -3.2916234 -2.619482 3.7046003 -9.682081 0.69912666 -6.718746 -5.4411716 -0.3096084 -13.513178 -2.8810687 7.025843 1.3751471 8.557968 -5.702465 -5.2974367 1.2541211 -4.7474394 -1.4980208 6.6212673 6.61001 7.008201 -5.5888295 13.424376 -3.7373757 7.765499 -3.3483806 -7.611753 -1.2081852 -1.6169254 -10.500047 -0.40236247 -2.6845777 3.5671282 -0.4883568 8.212257 6.595882 4.2039022 5.18936 5.1673155 4.624647 -6.3538313 2.9508574 -0.02480413 1.4083891 -3.932962 -1.6093692 -12.241408 3.277551 12.546837 4.89421 0.41132277 0.8944277 -0.77208185 1.8873452 -1.4753914 0.43163848 0.09965431 -4.9193344 6.3041797 -2.9401114 0.089789405 -1.0548573 5.7465405 1.7673874 2.850526 -8.105895 -2.2505229 0.63502127 6.6449065 3.120616 -3.2898772 3.9072845 3.6270752 12.5246 -4.597886 1.1506774 5.169023 4.536756 -0.90454566 1.078831 0.36538357 -0.19907637 -0.6467236 3.0836694 7.0811324 5.772786 4.027481 -5.8291345 -2.9104142 -6.920536 4.28558 -1.2196648 3.918743 2.3914993 8.379797 -5.119508 3.9658985 -8.294852 -1.2322772 1.411107 -2.3009307 -1.2125175 4.931148 5.228109 9.607699 9.603105 4.918824 -8.123249 -0.47245833 1.9621654 -11.901416 7.09381 11.295402 -1.5304279 3.7574465 11.78705 -6.0676365 -4.627917 3.3240519 6.3264027 -4.0535884 2.940915 3.268477 14.679316 -2.3835378 -7.773207 0.57367224 -0.32074296 5.9714036 11.128146 -15.234983 -4.7946577 9.492265 -7.306467 1.781847 3.049798 -1.5593042 -8.054571 4.08562 -4.385682 3.5835552 7.0737195 10.498997 13.124786 -0.17945126 -9.19731 2.2399526 -4.5987587 -7.9220552 6.2439837 0.56698954 7.5837984 7.9337234 -3.5005608 6.473542 2.3702707 9.035969 -0.4099683 0.32701647 -3.0060089 -1.0179809 13.620977 6.112928 -12.704669 -14.278335 1.7440468 0.035294756 -6.097409 1.6712322 7.513379 5.2466717 -3.3371737 1.2635866 6.6186957 10.002413 3.9211676 12.788835 -3.3633058 -1.240574 -0.81581366 1.9406862 1.6843487 6.7407584 5.185405 0.80826396 -6.9718823 -0.251551 3.454272 4.140127 2.1809278 -8.346793 1.2964326 -0.1859836 1.5600538 1.1569879 -1.5988022 -0.54459214 3.8609316 -8.142723 0.06179136 -1.2874352 -7.786695 -1.3214732 8.676032 -4.4426074 -3.521064 5.6848254 -3.9931006 5.293259 -18.361856 1.603759 -5.212339 2.4896746 -7.0316668 8.545264 0.2384105 2.7543304 -5.846799 -4.578924 2.222938 -0.8166684 10.483817 0.83676046 -4.6749167 0.20194046 -1.5114788 -2.492545 3.1723764 -2.5370739 5.6852145 2.9450548 0.6370468 -3.0289516 -5.14283 5.6034474 7.0929217 -0.21550743 -1.7325557 3.919019 -0.27651566 -3.1051655 6.999807 -7.180414 -5.983269 -2.2759862 1.4076036 -6.365103 0.16087946 -3.6301272 4.809268 1.2171065 2.2562392 -6.866865 7.524941 -3.8891776 -4.2915697 -3.7829695 0.058194757 2.595596 3.2442055 10.121986 -4.1862373 -4.6332393 5.419816 -4.9764857 -6.6378565 -0.70537513 -1.4906867 -1.7752994 8.855079 2.6113594 0.2568172 0.6757343 6.53079 4.1771345 8.074936 1.704985 6.6625543 -2.47888 1.2016987 -10.158132 4.788862 -0.5371271 5.142634 5.859068	(3R,20R)-3,20-dihydroxyhenicosanoic acid is an (omega-1)-hydroxy fatty acid that is (20R)-20-hydroxyhenicosanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (20R)-20-hydroxyhenicosanoic acid.
6993401	-2.2604752 4.381886 -1.3326353 -3.5549302 0.44531915 -7.6236014 -2.691466 2.6617866 -3.6488593 0.060696162 3.7120304 -5.3653674 1.895362 2.6574142 1.2656951 -2.260575 0.34084103 0.9006506 -8.464285 5.4315042 -6.04309 -3.3144004 -0.97877806 -5.4527307 -1.3422205 -0.20004079 0.8285406 4.193742 -3.201264 -4.696877 -1.2328081 -2.4250998 2.6368916 3.2591908 1.6930844 4.25096 1.3222232 3.397568 -0.56591964 4.798926 -1.5871559 0.984333 -0.31922832 -2.4060776 -5.3746567 -1.6901138 3.6810927 0.43254507 -1.7408642 3.9510784 4.902443 1.7516437 1.1391906 2.9769745 0.9480563 -2.148398 0.24984351 -2.4785094 -3.1309798 -1.6434486 -2.6344497 -1.318194 3.6573303 3.2061343 -4.724413 4.3608003 0.31601512 1.7388251 -0.6974065 1.5869292 -0.2500471 5.428212 -4.1901445 -0.94181967 -2.846599 -0.0055832714 -4.1171813 1.7732958 2.4736285 8.445377 -1.9596355 -1.9719033 -0.21809967 3.1228278 0.03659618 -2.1951003 1.9033701 0.8505354 4.4736996 -0.03610073 -1.4852725 -1.719741 -1.7862682 3.0633235 -0.18286233 1.9177365 -0.54574263 0.14235853 -7.139654 0.11719767 -0.48529473 -0.21497262 -4.409303 -3.7227037 2.4262657 -2.513335 0.7190665 -3.0887518 -0.73152083 2.1125865 -1.3403926 -6.677506 -5.348023 -0.088872194 3.7633228 -3.533144 5.330621 3.3506093 1.8676775 6.0609603 1.3033699 -0.9378641 -5.611783 0.014508486 5.809514 -5.724377 6.03304 6.5574813 0.7650322 1.6872547 9.149435 0.26313785 -7.2073483 4.025879 6.876306 0.8377594 -3.0822897 -4.6598954 5.833995 3.7502215 -2.5037916 -0.8255318 0.92866755 5.117808 9.844075 -7.6064 -1.3230528 2.2057288 -6.2654076 1.9840013 5.499071 -2.1638484 -9.851676 2.032996 -0.88483983 -0.1706572 5.38457 0.91268677 3.0140724 -6.109686 -3.446292 0.7268349 -2.5078828 -5.937681 2.9868188 -6.119326 9.159573 3.1454382 -2.307132 -1.809547 -3.3930116 1.7614422 4.148961 -0.79185253 1.4896271 -3.7442238 7.2063313 3.5569005 -6.7743163 -7.0234833 8.543765 -2.132231 -4.135893 0.5205825 6.3737135 1.0638578 -5.5631075 2.368951 0.7258922 1.9365274 8.471607 2.050105 1.1632682 -4.3756504 -4.3133917 0.33888146 3.4017572 0.72044504 -0.6492292 -2.749888 -1.6259146 -7.762738 2.5925283 1.867692 -0.5461301 0.47027677 3.6206567 0.33427414 6.0679054 3.6958303 0.29652792 4.752119 0.45994526 0.1687684 4.5973797 2.1415832 -5.0125036 2.0171013 1.1747706 -1.7534895 0.23955762 -2.1214252 -4.5812016 -0.18199128 -8.740928 0.84159863 0.26080167 -0.71192175 -1.6575199 0.9209301 0.7934209 5.9336243 -1.9504118 -2.5105832 0.13554117 0.48482004 1.1721231 -0.18047196 0.4284508 0.12835032 2.5109456 -2.357437 -1.9489655 -0.8278763 0.70578736 -3.8445995 0.19805974 -0.30268824 -3.8684237 3.1820683 4.097583 4.8857517 0.40841505 1.1858629 -5.41678 0.6928929 5.3516192 -5.5522585 2.6836848 -2.213201 -0.38035464 -3.7554095 -4.1904845 1.6069597 -2.8716176 -0.0045128465 2.1285496 2.4156182 2.816722 -0.32628125 0.3536858 -0.90779465 1.6146885 7.2295537 8.681307 -3.570785 2.5917294 3.0573745 -2.2150471 -2.422496 -5.335557 -4.492232 -3.6958065 5.671726 4.9120502 -3.3966687 3.013457 0.8950992 4.5008826 -2.2724402 6.3850946 -0.12038973 5.8907557 -4.3450336 -0.5544678 -3.6893356 0.21973728 0.7520663 2.749735 3.240881	Trp-Ala is a dipeptide formed from L-tryptophan and L-alanine residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-alanine.
10053416	5.3096075 10.608313 -9.368071 -3.1349301 -5.578054 -7.0091667 -11.595616 2.0167625 -3.0209231 13.049859 8.46741 -5.9128866 3.0725152 17.124798 6.27881 -4.4452934 10.317216 -1.2349384 -18.29418 7.438819 -5.3421946 -12.538644 -8.31482 -5.880767 -9.022389 2.4424455 0.71203077 18.25642 -0.62049437 -11.113225 1.8539125 0.8767192 1.0960462 10.3161335 16.721298 1.8332047 0.41231138 5.8893766 -3.4650095 -3.892555 -0.8354658 5.1560307 8.063607 -5.965509 -1.4954062 -4.6109157 4.881496 -7.4406376 0.1675815 5.192317 10.348832 -6.3858457 10.422881 3.1270556 3.5928602 4.991089 -3.1499095 -1.4991068 -4.091951 -2.895479 3.6081073 -3.469021 -1.5258303 14.009729 -6.5968385 0.23164195 2.539862 6.782659 2.5294502 -4.6627684 2.0017664 5.736181 -13.890359 -2.3485816 -0.41716933 -4.6601734 -10.96591 13.362255 10.704107 8.758312 -6.3908787 -2.208524 4.2301803 9.385087 3.7508907 -4.9886904 1.2953432 -6.51842 14.70852 -9.407758 -3.3094695 -0.67970073 0.6406114 2.221684 -5.6574144 2.5915878 -1.4361734 0.6457085 0.45896882 -3.1769567 3.2453783 -14.319966 -9.620214 -1.4964073 8.458349 5.8109884 -2.0794334 -7.647898 -2.692688 5.081987 -8.183037 -0.8356314 -9.77348 -7.3909297 9.258368 -7.095393 0.75276476 5.224932 6.190364 11.054557 8.699528 -1.6607851 -0.67697144 -1.2881446 11.11686 -19.062286 18.201773 6.264028 -6.4235215 11.5761175 9.448304 -0.52978384 -17.23016 8.317562 16.756178 1.4704299 3.549739 1.3558171 8.884206 13.360459 -3.6664052 -1.1028283 -3.0812142 6.770202 6.912495 -11.237107 -5.4723816 9.252693 -12.485622 0.1752598 1.2672794 -4.9494166 -16.135912 7.1592345 0.3292468 -7.7329645 7.7819395 5.5267453 7.3432813 -12.139447 -9.414447 3.146153 -8.719874 -4.834591 1.2157242 -3.3465204 13.849854 12.87947 -7.5140886 -2.7456858 0.97082824 9.600237 5.339008 4.577005 -1.4004374 -5.235332 4.319586 7.7486734 -2.0465155 3.6399198 2.5049274 0.9971084 -10.53243 -5.04027 5.4689403 -4.3620543 -9.883117 4.1899886 -0.002634436 -0.41744196 8.159855 5.803646 4.2249875 -0.22472182 2.3749893 1.6123805 7.7780566 -4.014948 2.969037 6.962682 4.8669868 -7.8544283 4.1591454 8.309617 2.3013022 2.4578648 1.3924758 -7.047075 4.788667 0.5375601 0.8856763 6.445572 6.0166154 -4.0254545 4.8247004 5.7561316 3.2008717 -0.5384029 -3.3821292 -3.198651 3.2081282 -7.982531 -5.3780575 1.2993914 -8.046576 -2.852168 -1.6310802 -3.3711195 1.0290745 0.081959754 3.8952396 5.789014 7.4056525 -5.2543006 0.04912824 1.0948473 0.51686466 -2.4839025 -3.003351 -9.155899 -3.8867593 -6.39855 -6.1153884 -0.39727122 -3.9050102 0.78729075 1.4678352 2.0815473 -4.854359 -4.3302546 5.884475 5.2284603 1.1603922 7.0009003 1.3569705 1.7504475 10.042794 -7.2620764 -0.24955839 -4.9360647 -5.006496 -1.2257433 -11.812341 -0.89700055 -9.847766 1.5382094 5.1555443 -0.14145854 5.3298144 6.2708144 -2.7783103 -3.4111552 1.3620198 6.3946934 5.0933356 -6.184311 2.1617968 4.982941 0.12003478 -3.4211757 -17.145132 0.076890185 -2.5626547 8.87642 2.770897 -7.3150697 -4.857569 -0.46186554 9.766696 6.4084463 -0.20897965 -2.8558757 11.48142 -1.4648559 -3.1763682 -14.155852 5.1838136 1.197119 -0.94379556 5.9849544	Pateamine is a marine macrodiolide that is isolated from the sponge Mycale hentscheli and exhibits anticancer and antiviral properties It has a role as a marine metabolite, an antiviral agent, an antineoplastic agent and a eukaryotic initiation factor 4F inhibitor. It is a member of 1,3-thiazoles, a tertiary amino compound, a primary amino compound, an olefinic compound and a macrodiolide.
5461090	1.2321537 1.2053694 1.1763798 -2.3461902 -3.3374794 -4.3681436 -0.41691434 1.0880932 -1.0958347 2.5567746 3.4979568 -1.3485099 1.0696579 -1.9033517 -0.21376199 -2.6239517 -0.05742258 -0.74599725 -1.8607119 0.7244333 -1.8429013 -3.3686779 -2.05393 -3.5703602 -2.0407157 0.53611743 2.788041 4.3440237 -1.4498742 -2.918792 -2.482219 -2.8629456 0.57094955 1.8167064 2.530805 1.3966808 0.021042196 1.8145161 1.3309387 3.8638134 -0.93797296 0.59128565 0.6720283 -0.6775747 -0.9841271 1.2137113 -0.2506131 -0.4772964 -1.4693369 -0.13166052 4.2131157 -0.7802149 1.3559021 2.8901265 2.1510034 0.64018977 0.19388263 -0.74747276 -0.6632339 -0.8439486 1.3177111 -0.3045376 -0.54444236 1.2912601 -1.8609251 2.0656564 1.9529189 0.0913389 2.2799876 -1.2984983 2.5683036 2.327002 -4.3296804 -1.4444907 -2.7405398 -1.9343816 -3.822828 0.004945278 0.14511977 0.7223458 -2.2462637 -3.0528274 -1.579247 0.8357128 1.8217374 -1.4769851 -2.2489269 1.1246101 -0.13134462 1.1611605 -0.50105745 1.1428267 0.10536525 2.5024307 -1.9326448 0.39688453 2.1915443 -1.5034897 -1.4928243 -1.087818 2.6033225 -1.802403 -1.6086015 -1.856366 -2.2675292 0.016114596 -1.37501 -1.9884062 0.63229644 1.8860168 -0.075171836 -0.15715314 -2.621439 -0.5619755 1.4801086 -0.31158254 0.79228944 1.129624 1.5216819 1.8483908 2.0707421 -1.6626635 0.7093494 -1.220087 0.116594896 -2.577177 3.3550572 2.499916 -0.15521912 0.8252 1.3516417 -0.35611683 -3.831046 2.459221 1.647232 1.1057442 0.44235432 -0.5212784 5.1202526 1.2305928 0.27452874 -0.11372074 -0.94251865 3.0857008 3.0320582 -5.2564926 -0.4028233 1.8017825 0.87618536 -0.06808912 -1.5572805 0.47735012 -2.2901297 -0.6017207 2.0221863 -0.3597006 2.1545012 1.0137242 2.5563858 -0.74253166 -4.641403 1.8186896 0.621027 -2.617119 0.34201264 -3.1429791 2.5382252 3.1766384 -3.7804382 0.73100173 0.041907325 2.8562925 0.5968241 1.5661923 -0.39267614 -1.0303361 2.4256773 3.2390964 0.91486454 -2.5668774 2.0876453 -0.41345555 -3.3465846 0.48787838 -0.48455906 -1.0463748 -3.7516336 1.2672145 0.36790723 0.9186647 2.9400892 3.5367794 1.6696452 0.13356142 -1.8520062 0.8754153 3.5446591 0.15100986 0.3191344 -0.2629821 -2.76042 0.2416462 0.62311125 3.4620001 -1.1581932 -1.4292755 2.7366834 0.1841042 2.0913515 1.5472368 -1.0672612 -0.14331464 0.58523995 -1.0637144 3.245651 -0.78420484 -1.9361842 -2.3592093 1.4708049 1.5674834 0.9701016 2.388012 -3.2308376 1.5799512 -3.2144904 1.0152144 0.62966025 1.5192311 -1.6803284 0.96961915 0.20813042 1.9783914 -2.137185 -1.2166058 1.3089012 -0.44385663 0.84496516 -2.5629237 -2.072196 -0.91738105 1.6902308 0.9163803 -1.1046739 -1.1920629 0.807477 -1.1837919 0.05616659 1.7347714 -1.7462437 -0.20501328 2.3422954 0.9494642 -1.0047973 0.8897316 -0.5812715 0.04596354 1.6908541 -1.0503969 0.67804503 -1.6982846 0.6617975 -3.043986 -0.10937803 -1.2406839 -1.1552949 1.8571098 0.48458838 1.1173011 2.093632 -1.7242658 -1.0915344 0.28541535 3.5633845 3.9110818 0.41330272 0.2162842 1.1972411 -0.01959838 -1.3640977 -0.13660598 -3.085369 2.188901 -1.0603669 -1.5679611 0.54664606 -0.4874396 0.57720256 0.025298178 0.3902235 0.75472134 5.580397 0.7330155 0.94323635 -0.9660312 -0.7301547 -2.796306 -0.09338518 0.4671191 3.4063501 1.3714489	Citraconate(2-) is the dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of citraconic acid. It is a conjugate base of a citraconic acid.
5288725	-0.8625603 0.6794658 -0.9654441 -1.627182 -0.7641197 -2.065019 0.32363302 0.5660105 -0.9999095 -0.21028104 1.1840744 -2.01532 0.6958641 -0.24411426 -0.1377095 -0.56699854 -0.50683254 -1.0105878 -2.5875154 1.7436154 -2.3268402 -2.0015361 -1.1039785 -2.0753434 -1.4144903 -0.25254205 1.157777 1.3965986 -0.80425465 -2.3522484 0.7592113 -1.2189099 -0.062152624 3.1012843 1.6623255 2.482843 -0.052684523 1.3377466 0.03071308 1.7119396 -0.6939788 0.59214735 -0.890586 -0.5709454 -1.9176342 -0.7793207 0.99606013 0.27780962 0.020100757 2.638994 1.8806894 0.35298884 0.33809435 1.1547208 1.6300185 0.12253526 1.2405431 1.2224486 -0.3846282 -0.881561 -0.11036381 -1.2320342 2.3954082 2.671293 -2.1046681 1.4374589 1.8748894 0.99490094 0.12395571 0.22378692 0.16655125 2.072455 -2.5044987 -0.40786967 -1.251379 -0.38795912 -2.146697 0.15656668 0.37574223 2.5373793 -1.9166504 -0.31243005 -0.9576396 2.5114884 0.88263 -2.5878246 -0.91593015 0.5256647 2.2553434 0.54303855 -1.1245925 -0.24126157 -0.42207915 2.234623 0.033478513 1.584482 0.15779388 0.19326508 -1.0741241 0.23179772 0.59451014 -0.38009292 -1.3388181 -0.7653763 -0.16634879 -0.7770081 -1.9441711 -0.46696746 -0.95102406 1.1380684 -1.1441123 -2.3044152 -1.9631486 -0.08054303 -0.060388103 -1.0947556 1.1139135 2.2580228 0.049570337 1.8016273 0.32903123 0.50935596 -0.39735234 -0.23070389 0.66328 -1.7546562 3.4954376 2.052878 -0.7663536 0.7016253 2.338836 0.4325502 -2.6153905 2.0698962 1.2683556 -0.4708566 -1.0359278 0.021907032 4.1035705 0.29475302 -0.9331807 -0.80101925 -0.3000378 1.0025252 2.159532 -3.4508352 -1.0482601 1.3337055 -1.5730419 0.19523264 -0.40868148 -0.7800163 -2.4242146 1.7093039 0.9800204 -0.9918196 1.7310971 0.6236111 1.4455719 -1.0519881 -2.1740258 -0.012529641 -1.0909603 -1.6262075 0.06962437 -1.2974559 2.968636 2.1009023 -1.609242 -0.74883664 -0.46055514 1.5764258 1.0321661 0.87731093 -0.7635896 -1.2097682 2.8270497 3.1087427 -2.942073 -3.1139705 1.522063 -0.80967677 -1.093408 1.4190199 1.8228673 0.6581285 -1.1303897 0.58222693 0.7107917 1.6257601 2.146701 1.5010122 0.47704524 -1.4598817 0.24672014 -0.815663 0.97578216 0.69843817 0.8127922 -0.34396484 -0.9441003 -0.06559144 0.9865643 2.2065873 -1.3442023 -0.24426067 1.432412 0.7402227 1.1867054 1.0344188 0.38014692 -0.45301872 -0.40465766 -0.11544873 0.9531959 1.0648077 -1.6029617 -0.05230366 0.9230612 0.075752914 -0.22725806 0.13461804 -1.653061 0.89907384 -2.3264143 -0.045880094 -0.6384035 1.7254324 -1.5329376 1.8021284 0.01615879 1.427772 -2.3273995 -0.705139 1.4357595 0.37304476 0.36354285 -0.015468657 -0.6065594 0.033709466 -0.08575606 1.3073533 0.80305684 -0.27453354 0.3575453 -1.0346664 -0.5716604 -0.74141276 -1.638794 0.005759135 1.740291 1.0246589 0.19318272 1.0242198 -1.2798955 -0.42616534 1.2217054 -0.81913984 0.70969653 0.79920447 0.33305857 -0.7354373 -1.0125991 -0.49667656 -0.409224 0.90061694 1.4126804 0.6043017 1.6293519 -0.5215366 0.13034931 -1.0602179 0.5859756 1.0631984 1.8541405 -1.33963 0.2727207 0.46004707 -0.47137317 -0.40340978 -2.4305305 0.06055394 0.19685936 1.853098 2.392212 -0.38819224 0.06358878 0.3557434 1.2742836 -0.40299448 3.2968922 -1.2132485 2.1433353 -2.2529163 -1.7961187 -2.7410307 -1.4313662 -0.10624263 1.0680573 0.95060456	N-methyl-L-alanine is a methyl-L-alanine in which one of the the amino hydrogen of L-alanine is replaced by a methyl group. It is a tautomer of a N-methyl-L-alanine zwitterion.
12009	-2.0410163 2.0315986 -1.8290683 0.41585004 0.11601504 -3.1842268 -1.1972395 2.6948998 1.9987319 -0.7952531 1.0223665 -2.9768298 -0.015342307 5.929341 -0.45451987 -1.2543434 1.0364666 1.0883628 -4.2094417 2.573329 -2.479682 -0.3299858 -1.7589055 -1.2409198 -0.41904342 -1.9269599 -0.6456726 2.2311046 -0.8019933 -3.1668494 -0.3621863 -1.3233534 1.7156361 1.9242319 1.8969073 1.7484796 2.022996 0.15270333 -0.78595525 -1.0393156 1.3014649 1.8346685 0.24312393 -1.7695038 -2.551699 -0.36424306 1.7681613 0.39830738 1.4764382 -0.22539715 2.9481926 -0.83266217 -0.057290733 1.673938 -1.5617367 -2.3575547 -0.6608921 -3.6557093 -2.364322 -0.3015054 -1.0689005 1.0765615 0.5777046 0.7684903 -1.744154 1.1808796 -0.77710164 2.0467668 0.59168035 0.27680323 0.56261647 0.16996348 -1.1111751 -0.27801114 -1.190752 -1.1485196 -2.6123595 2.6553984 2.380214 2.752443 0.4253937 -2.7345452 1.3376268 1.7693903 -1.8042847 -0.28352842 1.98569 0.8105287 2.0230427 -3.0247052 -1.2422043 -1.4813309 1.467035 1.0205364 -1.1487821 1.3098049 -0.25794518 -0.46411797 -1.144038 -0.22637805 -1.9357377 -0.3196038 -3.0839853 -0.15145582 1.9166255 -0.16952284 2.2658043 -1.5304631 -1.3426956 2.728321 -0.9109802 -2.7769556 -1.8269129 -1.7537804 3.357553 -0.75847554 2.3589985 0.16263252 1.9981755 2.246395 1.3795431 -1.0388619 -3.3397331 -1.137883 2.5652366 -1.6628032 4.1296477 1.8825138 1.6249578 2.7682242 2.1209533 0.66100276 -4.196033 2.0713303 4.9954033 1.0331122 1.5811354 0.20268232 2.4772663 4.654112 1.1562524 -1.0118293 1.1120377 1.7914237 5.156516 -0.01732002 -0.7539591 3.2126634 -2.1185625 -0.50738966 3.101864 -0.40435374 -6.9841056 -0.36928132 -0.49205467 -0.8190592 2.3590117 0.34129804 1.6941019 -3.099067 -0.58147186 0.23446171 -5.0678496 -1.5618304 1.2017767 -3.664158 5.4444637 1.779362 -2.4022758 -1.1928252 0.39840847 -0.25296724 3.5271857 -1.0631161 1.2135242 -1.859947 2.1817603 0.45394975 0.1681147 2.2427332 1.4911492 -0.883582 -1.2988431 -0.531349 2.784775 -2.9855146 -2.5429158 1.7121284 -0.14522155 -1.4900062 5.068881 -0.28061116 0.39289725 -0.87825924 -1.4753925 0.7210084 1.1708751 -1.3588582 -1.4330218 -0.13965833 0.7876116 -3.1229863 0.93247545 1.0191668 1.4218976 2.7450113 2.0084374 -2.5552 2.6659334 0.90142936 1.2484258 1.6690409 1.0231706 3.185784 1.6530149 1.0349891 -0.113328315 1.8035377 -1.6209061 -1.4639509 0.29758263 -5.6121006 -2.742755 -1.4070215 -2.7655087 -0.6914938 0.47139215 -1.9708652 -0.41689795 -3.2288325 0.36377543 2.356246 0.16929686 0.8345896 -1.8215787 -1.5344732 0.38061532 0.09286259 -0.26668915 -0.17373648 1.3917456 -3.7995064 -3.2231522 -0.51397157 0.3981403 -1.0660877 2.2299676 -0.04181873 -1.818668 0.09573707 3.5529118 2.2147598 1.4065568 0.36110887 -1.4911182 1.3828481 0.82258517 -2.4157634 -0.33694285 -1.1371197 -0.52237165 -0.8875309 -3.6323755 0.9383943 -3.0695546 -0.30532703 -0.79603165 0.3916218 0.1960822 0.6772076 1.9908742 -1.429019 -0.15390307 2.8131175 3.1377482 -0.15560585 1.7244682 0.73680246 -1.5001342 -1.2151871 -2.8287313 -1.6678319 -2.3836398 2.2503726 1.2978959 -1.5072651 -0.6175389 -0.7626614 1.575748 0.7296612 0.027956728 -0.8190058 4.66343 -2.7536554 -0.38042372 -2.0855565 -0.5264956 -0.3480934 0.41071028 1.0675731	1-methyluracil is a pyrimidone that is uracil with a methyl group substituent at position 1. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
91845411	-10.989639 24.512186 12.370587 -5.350944 -2.5068383 -65.86128 7.3100758 -2.045154 36.80248 15.575894 2.223313 -15.928415 -30.734764 17.707207 15.795281 -7.278913 19.03069 -29.1253 -77.66228 38.820766 -20.6875 -54.172466 -38.593967 -17.741829 -26.975897 7.9700184 12.051001 22.988739 4.4978704 -22.801785 10.067919 -11.211965 7.405985 31.049047 54.378933 3.134537 -18.225761 35.567135 5.6584067 1.5026869 -35.661163 16.498768 -3.1122198 1.5492576 -11.742899 -1.0918103 -3.9286623 25.436666 -7.366547 68.89961 26.943888 -10.43846 34.072727 8.699465 49.405678 2.2072155 -10.710704 37.38021 -12.612787 -8.923012 17.989298 -25.43749 6.2888293 23.36606 -23.148172 -0.3042102 19.787346 12.558877 -0.82782483 -23.149097 2.1298044 15.67633 -39.497116 12.327305 -1.5259638 -21.102154 -56.91813 36.01848 0.74302214 10.723113 -35.715584 -25.127335 -18.123709 11.941828 21.69943 -12.180625 28.658308 9.910285 30.17874 -8.738781 -4.193062 -0.55929303 -1.7942058 15.533891 -7.701204 -9.9205675 28.521738 7.9191637 -2.7391763 -13.4632225 34.67659 -4.670531 -46.68969 -5.2470565 29.072836 11.300068 -9.732053 4.587037 3.9533596 21.101946 -25.655354 17.933737 8.829139 -5.5970025 49.50063 -32.0731 -14.682878 20.556936 34.34158 27.587378 27.70026 13.073053 -37.36448 -12.323452 26.122284 -62.87144 54.777626 30.906054 -40.52488 27.776283 0.7776191 17.986557 -48.478848 57.74844 70.99691 11.639158 13.399171 -11.27887 59.296696 45.50421 -26.98808 -2.8223495 10.439314 17.83386 72.336075 -32.14374 -25.1072 55.32045 -40.478157 5.8934526 23.391424 16.41845 -35.16891 14.948998 4.4520984 16.8369 62.652836 35.552406 66.63403 -15.655295 -62.54037 0.43461433 -31.425901 -2.2941766 17.68328 -9.918607 91.74395 25.757385 -40.698868 1.0734731 26.00529 37.741505 29.212088 -7.585545 -12.858992 0.95828784 50.61244 48.44994 -13.323778 -10.059546 -34.235153 5.215532 -34.577698 5.2952623 4.7351823 -9.320863 6.351222 -22.91168 15.262116 -0.9154372 24.616089 19.187082 10.790286 19.314444 4.7447243 23.873585 11.046634 4.368388 9.198161 7.4757156 1.4426522 -3.2058878 19.060808 45.62833 18.11861 -3.7429063 -3.3253398 0.7386654 -0.2829628 25.837173 9.456855 -9.302789 -23.793903 -11.877948 -13.8796625 28.342215 -9.587213 -1.5830238 18.109324 -16.812077 -5.6221337 1.304737 -5.308977 34.174778 -19.437824 -29.552437 -31.655407 16.242365 10.434336 21.200924 0.33577585 9.832233 6.124237 2.341364 -4.0555034 3.577592 32.76115 -2.0561416 -49.230843 -24.37128 -7.028677 -1.1786253 -1.4177918 -10.188247 28.246904 5.483324 4.1417203 -22.098276 -11.47867 -6.20625 15.491728 11.594226 -20.378777 20.442219 18.65089 24.813143 2.8674197 -46.46628 -18.955606 12.854579 -22.322256 -23.278164 7.749287 -5.0041795 6.9228387 -12.744512 23.297607 20.05448 37.044655 -11.508406 5.1727405 1.912141 2.2731442 5.1433372 51.202682 45.37729 -8.382826 -22.291294 22.775084 21.958763 -2.1810284 -5.4270945 9.82192 3.4290407 33.612038 -29.773891 -20.20001 -9.952712 40.89437 9.541375 22.26066 -24.933716 60.559467 -9.141992 11.669962 -55.504784 -10.641973 -13.267181 29.804127 15.16153	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a glucosamine oligosaccharide comprising N-acetyl-alpha-neuraminosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-beta-D-glucosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, and 2-acetamido-2-deoxy-D-glucose joined together in sequence by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. It is a carbohydrate acid derivative, a galactosamine oligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-).
440407	-1.5143955 12.222339 -0.9005763 1.464874 1.5241692 -19.97269 2.50542 6.8523455 13.21714 3.396691 3.69636 -6.809054 -5.7506185 12.7477865 2.5065148 -2.8650172 6.4570775 -3.183589 -25.245146 12.632404 -9.923935 -15.693015 -12.657079 -4.3002553 -9.56846 -0.057331815 0.053031676 9.319908 -1.5045272 -9.239845 0.47807205 -1.0407482 5.1361 9.122448 16.549156 3.3802316 1.037779 8.128068 -0.9757939 -2.8443866 -7.095896 8.097703 -2.1556413 -5.3316307 -9.09617 -1.1062315 3.414567 3.4079943 0.028386243 10.808251 13.751998 -3.8340313 8.307265 5.6515913 13.126849 -3.5751517 -4.8091063 0.6180826 -7.99342 -3.5307086 3.8925855 -4.142414 4.901761 7.884731 -7.445559 2.8696833 4.7011657 6.0889206 4.5407786 -3.751609 2.6511276 5.7679214 -15.05986 5.3762307 -0.30572528 -3.5632036 -17.55826 11.436005 3.435569 5.7836385 -8.013287 -9.700514 -0.8325255 3.103061 0.3945104 -3.4613004 11.484568 3.5716586 10.366907 -7.2564645 -3.362622 -1.4983263 3.7070622 4.3725743 -6.8209515 -0.27680522 11.287336 -0.7603165 3.033495 -3.1489456 7.271063 1.7354835 -15.374315 -2.055427 7.6382117 -0.2505151 1.4980898 -2.8021743 1.8175259 11.37131 -11.145213 -2.136615 -2.2933588 -1.3596239 15.157278 -5.4559565 -0.9669011 0.59677947 11.386233 7.7602715 9.991551 0.21920012 -18.359488 -3.931543 10.00257 -17.30671 21.56199 10.517278 -5.9007926 13.583968 5.176176 5.7014146 -16.893381 16.010807 25.462551 2.7296753 10.124398 0.2351417 17.090363 17.500937 -0.60864866 -3.6122017 0.8680201 7.909883 22.864063 -8.066235 -4.7201586 19.813644 -14.304929 0.47146356 11.874877 2.7830012 -21.387821 1.8888364 -1.1805673 4.109927 19.001362 10.737018 15.937067 -8.87488 -13.048458 1.6432866 -18.132006 -2.483771 5.5997195 -8.313703 27.824467 8.052634 -13.975759 -3.7765827 8.295857 10.210465 10.789604 -4.1258287 -2.2518363 -4.657558 16.686352 9.310353 2.869958 4.103855 -6.635967 0.29646447 -9.638518 -1.2847918 5.316824 -5.142368 0.17381363 -4.48946 2.702166 -5.182077 10.217874 6.155824 5.940439 1.0093172 -2.0244012 7.1098847 4.914796 -3.5214994 -4.4181004 0.92920655 -5.4359164 -8.190047 7.2080984 13.813363 7.0224624 5.229184 1.2252762 -3.775601 5.339051 8.729004 4.872409 -0.005094681 -3.9673429 1.933619 -2.516971 7.411481 -1.2191409 4.3657584 5.784778 -4.079569 -4.338011 -8.897765 -5.006817 5.903126 -6.3040113 -10.172775 -7.92857 -0.38778657 2.231926 -2.1407945 0.4502378 6.1294184 1.476824 2.051377 -5.6114893 -1.9192233 10.422816 -2.2207642 -8.5513115 -6.433874 0.5234249 -4.2677865 -5.115519 -3.583224 8.720387 -1.7827089 2.7476041 -5.445714 -1.8819538 -3.7218418 8.459245 5.507438 -0.9192361 4.8799753 1.6866809 9.434609 0.5968359 -15.125449 -4.786836 3.0029292 -5.7950673 -4.152032 -3.5418515 -0.54345983 0.20018989 -4.2460895 4.6431756 2.8672185 5.876272 -2.096727 3.28054 1.3324739 4.4968176 -2.4687703 14.9364605 10.208544 -0.10439016 -8.451967 3.0681796 5.2443404 -0.90234524 -7.20327 -3.535462 3.105525 7.7175775 -11.785701 -4.231956 -5.994701 10.235251 1.2462931 2.724584 -8.38831 17.075682 -5.7892437 2.1379285 -12.912363 -4.6041374 -1.5023948 4.7636127 6.530037	UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose is a UDP-amino sugar compound having 2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose as the sugar residue. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-).
5362457	3.833291 9.823426 -1.1703172 -5.963081 -0.2796738 -11.754126 -13.313997 5.448011 -4.4683437 8.029753 7.339213 -9.775895 0.80970865 8.349231 4.099539 -4.031029 6.9435916 4.9820065 -13.89247 5.181922 -7.909434 -5.264846 -4.7912703 -12.80671 -4.0862474 4.632854 -0.825881 17.299156 -6.883015 -7.2548237 1.3553593 -6.423731 2.4215872 7.7626395 7.758223 3.6895955 1.022547 13.563475 -4.014955 3.0974116 -6.422926 -1.0210173 7.685637 -6.829435 -6.075302 -8.23798 4.7722015 -4.3149614 -0.81315637 7.5596833 12.769021 -1.7669457 9.203655 3.594749 1.7897528 -2.4854848 -3.8254669 -3.6158905 -5.553332 -2.0305624 1.2393502 -10.315392 -4.9898767 16.533579 3.3097596 0.2469328 -2.7944133 1.1282632 3.1002014 0.27507183 -2.4036512 2.2809212 -6.3705993 4.4727216 0.14471044 -2.2384467 -4.6238904 14.939107 6.6973386 10.300882 -3.8241503 -3.0375798 2.2350492 7.1035166 0.4128739 -6.134741 5.468852 -3.166451 19.387663 -8.277243 2.1574907 -0.064896494 2.8130708 0.21173063 -0.8340255 2.6274264 -1.4139268 0.92143303 -2.8301978 2.7731335 2.1765597 -4.8747325 -12.028974 -1.5401442 -0.09744253 8.07393 4.1124 -8.938764 0.4094809 8.501045 -3.3753383 1.610235 -7.557798 -3.3929687 12.727232 -6.3458233 2.144005 3.975647 8.80864 11.499934 9.080985 1.8965044 -9.747065 -0.8947992 13.426258 -21.34207 14.453351 11.740206 -0.35510132 9.513665 13.782567 -2.1223228 -12.903671 8.626118 16.308529 3.8894873 2.6818929 0.8727398 9.419887 7.519516 -7.6767716 0.4161527 0.2600912 6.1273537 15.853821 -15.699576 -6.1204295 10.099296 -12.194629 4.742923 9.240678 -5.2977605 -16.907167 3.5944126 -4.6994 3.033486 9.497983 8.948387 13.507879 -7.3152504 -13.249186 1.2356178 -10.316697 -8.793856 6.127342 -2.5685678 17.298872 12.19573 -10.1026535 -0.20960128 2.5413475 7.7180495 5.4896297 1.0982958 0.08058463 -3.8221128 9.114994 6.929469 -14.533925 -6.1507206 6.9489684 2.277455 -10.47543 -2.4999561 10.794736 -0.2930314 -8.845557 4.2744584 1.9338288 8.811304 8.95466 6.1141853 -2.3849287 -0.99936724 -3.9144056 -0.19621353 5.873714 3.2011766 4.242794 5.230572 -0.6893542 -10.313282 5.4977593 8.052031 5.192344 -2.4190454 4.10327 -3.2869585 4.954483 6.499771 -4.396846 3.2575483 4.214352 -8.614693 3.1393702 1.6537123 -6.4293213 -0.80135524 4.664342 -6.0093956 3.9232967 -7.9644237 -9.847642 0.4350015 -18.913933 -2.9914541 -0.58728105 -2.8947387 -2.3875868 4.086858 5.3853235 8.3742285 1.288651 -5.2826905 -0.54575074 2.6083386 8.396495 1.320647 -5.426149 -1.9757982 -3.2391064 -9.616752 -4.37658 -0.65284646 -0.07981026 -2.2087533 3.6610918 -0.69175637 -9.301251 2.2827492 6.3455777 6.8885837 2.4230843 0.0075672865 -0.9228382 0.7874862 8.3548565 -12.347292 -3.4903803 -7.3104396 -3.6028829 -4.7895617 -6.3534365 -3.3951192 -5.081723 -3.8855674 -2.8082232 -4.8253183 6.9865565 3.636858 -0.67227894 -7.013947 0.1861386 11.163981 11.638057 1.7589917 -1.0058231 1.2036204 1.6451238 -5.0184 -15.869795 -7.2266226 -9.918973 4.9745035 9.052213 -2.8804255 1.5046711 -1.5800539 10.122098 4.6037087 6.453765 1.656683 16.641615 -1.3924174 3.37331 -13.542398 6.744949 -3.3826337 3.464912 10.302095	Myrophine is the 3-O-benzyl and 6-myristyl derivative of morphine, for which it is a prodrug. Myrophine is almost invariably used as the hydrochloride. It has a role as a prodrug and an opioid analgesic. It is a benzyl ether and a tetradecanoate ester. It derives from a morphine.
5460957	-1.1879241 2.8151772 0.32300046 -2.8143718 0.1678269 -5.1728134 -2.7962 1.8428068 -3.529494 1.6356845 3.9310634 -3.5573359 0.30907488 1.1512003 0.77436876 -1.4230325 -1.0254537 0.72841793 -4.0688796 2.0804725 -4.3859625 -1.5174122 -1.7189741 -4.065003 0.4392523 0.48810765 0.061409175 2.1400588 -0.9288609 -2.8229642 -1.1518638 -2.563124 0.84867275 1.2200463 0.054794487 2.5667596 1.4819814 1.2782485 0.965526 2.3253891 -2.720992 -0.9250133 1.0506766 -1.3310976 -3.191191 -0.58699286 2.9551985 -0.40211746 -1.935288 2.5532315 4.5023637 0.8601777 1.052072 1.7257087 -0.38148445 -1.0040762 -0.15785098 -1.8877388 -2.5084538 0.2809672 -0.43803278 -0.8725766 0.8691028 2.1992328 -1.824689 2.7028737 -0.3117206 -0.87125534 0.13374406 1.320348 -0.33839074 2.7856898 -1.6068263 0.25342175 -1.4502995 -0.30012563 -1.742465 1.8469142 0.49798647 4.197417 -0.21146175 -1.7776217 1.0790435 1.113576 -0.42187604 -2.1163146 1.9860641 0.107804745 2.1963806 1.1549739 0.12339756 -2.302614 -0.482198 0.72605073 -1.0179256 0.8832101 -0.85830367 0.13857058 -4.618793 -0.83192235 -0.5303742 0.022748832 -2.6294446 -2.5429816 1.1989956 -0.17382322 0.18312673 -1.7708154 0.39644507 0.50308275 -0.6823108 -3.8733058 -2.9526978 -0.6885725 2.4250784 -1.8887278 2.621992 1.4861535 1.4711102 2.2296772 0.6130956 0.042634327 -3.5429757 -0.6591316 3.256861 -3.3659408 2.4600778 4.6039495 0.70804566 -1.3028176 4.180285 1.0438933 -3.9925637 1.2926497 2.5241275 1.2478526 -1.3622283 -2.9363036 2.7628598 0.22380993 -1.1785557 0.25366533 1.4104158 3.762912 6.663065 -4.362328 0.1615526 1.2522527 -2.8567576 1.818174 4.218878 -2.3532321 -6.5366464 0.47214204 0.019830437 0.48231903 2.7532563 0.7572537 1.4128008 -2.692387 -2.1089475 0.36534607 -1.2784929 -2.833705 1.898682 -2.8738904 6.5573726 1.3688643 -2.3316727 -0.21295503 -0.5919687 0.56104815 2.8438 -1.0509137 1.6398392 -2.5433989 5.3565135 0.47564247 -4.780749 -3.929043 5.4512544 -0.10167235 -3.8322253 0.21885791 3.0278103 1.2370071 -4.109527 1.1301188 0.011235416 1.1563293 4.703998 1.5798311 -0.027028032 -3.263382 -3.793412 -0.06921305 0.86620075 1.260771 0.7347242 -0.34262353 -1.9355564 -3.480846 0.29679382 1.4862072 0.08745131 -0.0408196 1.780719 -0.8642039 3.2579896 2.5402303 -0.034382954 2.87835 0.3632955 0.6022987 2.5963767 0.46576363 -3.6816506 0.70602435 1.547313 -1.6680114 0.8059086 -1.6666313 -2.7507443 -0.3484642 -5.2101874 0.5358669 1.3559734 -0.39020425 -1.7883965 0.9703702 0.16439338 5.117358 -0.39955327 -1.0390446 0.3522061 -0.47285497 -0.5605816 0.01989049 0.34591362 0.4870139 0.4242475 -1.231727 -1.4815972 -0.08227342 -0.1428168 -3.1019804 -0.36250585 -0.09262804 -4.403994 2.1644971 1.9484911 3.6338859 0.9950035 0.53137326 -2.230293 0.11084278 2.7902372 -3.8320248 1.2821202 -2.0201643 -0.5238837 -1.822605 -1.7390118 0.5732943 -1.9376365 -0.36052698 1.022129 0.30239737 2.6375697 1.4390073 -0.12439652 -0.34649396 1.0146433 4.1735926 6.0583916 -2.2390435 0.9853322 2.3864648 -1.7919428 -1.3453426 -3.444386 -3.281898 -3.021737 2.9717655 3.5196903 -0.90984577 2.053918 0.36127 3.1101983 -0.2587395 3.878924 0.5270668 2.7781785 -2.4438992 0.17795849 -2.5090518 0.27872244 -0.12040023 1.6235691 2.444878	L-phenylalaninium is an optically active form of phenylalaninium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-phenylalanine. It is an enantiomer of a D-phenylalaninium.
379	0.7604437 1.516676 -0.017498285 -2.2924192 0.35057962 -1.7539339 -0.8960804 2.1350114 -2.3821652 1.3264322 1.8046656 -3.6508949 0.56229305 -1.0381849 -0.82958186 -2.093836 0.3011077 1.0902171 -3.661053 0.2165108 -1.9471571 -1.8883387 0.32067204 -4.6887817 -0.5381885 2.1040063 0.2720822 2.7040472 -2.3395414 -3.0049593 -0.26964313 -1.8933272 0.22458746 3.172461 1.8550935 2.5775356 -1.5600957 5.0789256 -0.13410659 3.5217168 -1.5307637 -2.0488555 0.15346181 -1.0411571 -4.1709914 0.27841592 -0.6450869 1.1214837 -0.025167812 2.4885013 2.2672281 1.4101995 1.9610218 3.0904284 1.2408198 -1.7685547 0.879601 -0.991278 0.2759417 -1.376452 -0.29932773 -4.266253 1.0859232 4.8717713 1.2829102 0.37506133 0.09956508 -0.57164514 1.4186549 -0.4482176 0.47788423 -0.13811557 -2.1961002 1.436877 -0.6746903 -0.6521925 -0.5601524 1.8825183 0.4888414 0.4545729 -2.0049706 -1.4566326 -0.10423277 3.0510762 0.90466756 -0.5546136 0.34194964 1.3391997 3.837473 -2.0434399 0.65867174 2.7060263 1.7107761 0.31503406 0.48559272 0.10739748 0.6863518 -0.38205546 1.6701372 1.7498894 1.4936966 0.9737933 -2.1681807 -0.59906733 -3.1366332 2.16883 0.05572073 0.38802913 0.6312165 3.2072778 -1.5621954 1.6363347 -3.1040576 -1.15402 -0.18653423 -0.3472679 0.31572914 2.0491188 1.7204405 3.2794864 3.4386039 1.2899894 -2.3639443 -0.7401532 0.95926166 -4.295191 2.6024303 3.4834652 0.36050433 1.991774 4.0323496 -1.9570299 -2.1703594 1.6011329 2.6613686 -0.38501143 1.477411 1.3047879 6.128371 0.46000504 -2.395235 0.51243496 -0.29429695 2.1590722 4.1763678 -5.8352323 -2.458722 3.6045532 -2.676027 1.3111337 0.78849 -0.36002648 -3.5352013 1.2492223 -1.5201485 0.98420554 2.938405 3.8669834 5.570565 -0.5958735 -4.7855506 0.8032413 -2.1175323 -2.66614 2.386158 -0.620569 3.284854 3.436559 -2.3509636 2.4584527 1.7788101 3.358552 0.17094398 0.9647535 -1.0140616 0.041784786 5.4324145 2.5520413 -4.0893373 -4.46749 1.0302734 -0.1654826 -2.407826 1.1532452 3.3937163 1.7795411 -1.6322472 0.3106359 1.4757434 3.1840222 1.6937935 4.5685554 -0.5384756 -0.3942885 -0.50654274 0.4934406 1.3569396 2.6871386 2.0035493 0.15067753 -2.8787413 -0.2877284 1.0178221 2.2992225 -0.44540378 -2.3755236 0.7429721 0.3197292 0.418284 1.0498682 -1.3227189 0.28135988 1.9110513 -3.48848 1.7910136 -0.7117692 -3.2574246 -1.6105053 3.297265 -1.1116357 -1.5186716 2.614493 -2.687978 2.7402694 -6.4574094 0.8854466 -1.6676011 1.1058079 -2.683733 1.9406749 0.27798286 0.5315026 -2.3378105 -2.035067 0.23378791 0.807894 4.0618634 0.17920619 -1.9442449 0.1352144 -0.3507087 -0.64585 0.84294987 -0.035704583 1.1175032 -0.29601735 1.3973161 -0.6540689 -2.084371 1.7269739 2.9383128 -0.3624813 -1.3844674 0.65894955 0.5482098 -1.14151 2.9143202 -2.1137123 -2.4614532 -2.2288113 0.94692063 -2.6126544 -0.85651225 -1.5526999 1.4107859 0.4704592 0.713139 -2.8855548 2.8102055 -1.3310692 -1.7904346 -1.1977924 1.8035531 1.6942122 0.23120517 3.2029133 -1.8237112 -1.1753565 1.600208 -1.5526226 -2.6834884 0.08262509 0.012153134 -0.96561414 3.0087476 0.9025281 0.8069323 -0.59646046 2.6953564 1.6509265 4.198552 0.30870396 2.8486595 -0.6322055 0.791834 -3.5565095 1.6611475 -0.25709406 2.3345084 2.504887	Octanoic acid is a straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid. It has a role as an antibacterial agent, a human metabolite and an Escherichia coli metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an octanoate.
91826524	11.740434 24.317778 1.4637877 -7.337414 2.6240735 -29.600897 -8.844905 13.024558 8.368446 22.053661 20.204634 -16.82982 -1.6509441 19.49195 9.844708 -5.982422 18.415648 -4.1045256 -39.436386 20.409475 -24.114763 -25.343618 -28.477674 -15.696334 -24.898125 7.854062 5.324229 31.845863 -7.2168593 -18.488113 0.4868403 4.228648 3.103193 19.412882 28.969528 6.4012504 3.1668653 20.824583 -4.213447 1.8642755 -16.93693 5.3764186 7.0463686 -7.245892 -17.264263 -3.3466423 11.279131 -3.3979528 -5.2042384 14.384723 25.239197 -6.294831 17.570549 9.0500145 21.002254 2.779546 2.508089 5.8208284 -9.650926 -12.850461 12.391815 -17.370844 6.9613295 25.174881 -10.994935 -3.3503237 7.268631 5.575127 7.5503535 1.2244003 -2.788762 11.213245 -25.439003 7.622287 4.3172297 -3.2569041 -20.723 16.709776 9.047337 8.683144 -11.190533 -11.136101 -1.6927257 15.7211895 5.0602674 -9.606994 16.137138 0.8998418 25.568449 -14.64148 -0.58633083 -4.353862 4.5741158 7.8426495 -8.431349 3.6248322 12.881596 -2.9923906 1.2596813 0.12373833 10.630292 -1.5898671 -19.913073 -1.5289661 6.105555 0.87341386 -6.5195913 -7.926524 1.7403619 27.856943 -25.000154 -1.6141539 -6.0979624 -2.2466822 19.143385 -9.577059 -3.6284015 1.4212067 17.770754 19.976982 18.871319 1.2219195 -25.156408 -2.694748 18.833246 -30.069702 36.73501 17.423676 -9.543315 28.633583 14.91444 4.0582023 -26.688114 21.602373 34.283966 3.300343 12.225501 3.8442059 33.478817 24.36062 -6.4894824 -4.791812 5.622451 21.352602 26.1725 -27.616392 -11.605745 29.53582 -28.364166 5.2959824 11.98654 -2.1597767 -27.850119 6.3653646 -1.4421722 3.1546745 24.91407 24.49037 28.913273 -16.147167 -21.177322 2.8946412 -28.169743 -12.7637205 -3.8228278 -13.306262 36.55344 12.770256 -19.62961 -5.917305 5.345338 14.422884 13.916188 -4.573925 -1.0032368 -8.629131 22.62955 17.749973 -2.1123307 1.607464 -1.3747609 3.4693692 -14.074748 -3.1406782 20.697353 0.8641915 -3.9337091 -5.7905283 4.1677046 -0.32952255 22.56783 16.66395 10.1976795 -11.059153 -2.5112422 10.546477 9.987683 -4.7990994 -0.8385936 1.7568383 -2.5096862 -11.035726 18.56229 22.268454 7.464173 9.898639 5.1868467 -5.1358733 13.087466 18.29991 4.8480325 3.9344234 -4.8164454 -1.7535391 4.325769 16.030998 -3.3128557 3.9405582 10.388764 -0.6283348 2.5701547 -13.761032 -11.425442 8.100903 -12.699295 -16.478605 -8.907982 2.7069492 2.3541512 3.186243 -1.6613283 10.46795 -0.9976946 -6.706426 1.1011937 5.6686416 19.379868 -3.3298798 -4.0462303 -14.205632 0.7017001 -1.1558138 -5.6262183 -3.6888764 5.685192 -2.8589704 0.4763177 -3.5208173 -5.063803 -6.888674 15.677477 9.7767105 3.3251352 3.4390297 -2.16078 15.826216 9.997041 -24.303864 -3.5514956 -0.8372717 -10.857691 -7.805068 -10.094178 -3.376851 -1.3814602 -8.049207 11.083052 1.6660906 12.981928 -7.3066444 -2.8728201 5.8414454 8.633992 4.4617863 27.826761 2.577051 -5.680369 -15.109074 -2.4660823 -3.9843612 -8.051348 -7.5556517 -7.110474 1.8323458 11.185209 -18.60295 -11.601565 -7.3409767 18.448153 -1.0901134 15.494239 -6.508938 25.2532 -4.065874 -1.5751948 -26.347599 -0.8074432 5.6665936 8.366529 11.461271	3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,20(22)-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-).
441157	0.37640667 2.896133 -1.028114 -0.97297287 -2.896864 -5.363158 -2.6725535 0.43450776 1.9694164 4.2345414 0.5517525 -2.474234 -0.006606549 4.1694365 3.0049238 -0.53157306 3.512473 -1.5706526 -6.32684 3.4860444 -1.4187878 -6.696866 -3.0411892 -0.8531525 -1.4718324 0.29170203 0.05797448 3.194328 -0.8768343 -3.7540412 -0.85927725 -1.5197517 0.94740665 3.5867574 3.0768015 2.2146337 -0.7644919 3.8249004 -0.64827627 1.6617925 -2.4499876 2.5376635 4.597727 -1.9612188 -0.013084084 -0.7965009 0.90420306 -0.84355265 -1.9242812 2.9912555 4.25228 -2.393839 2.7913995 0.37433022 2.3746448 3.0611296 -1.3682187 1.1611133 -0.5158049 -0.22078297 3.5643287 -3.5591333 -1.9125122 3.8628168 -2.7415433 -0.3746928 0.7201904 4.058532 -0.9368948 -0.90589035 0.8773217 1.8664004 -4.3432508 -0.5101826 0.4227503 -1.7798922 -1.1876853 2.8668249 1.1065135 3.8840716 -1.093208 -1.6202646 0.7274448 2.58513 1.1793965 -3.0030298 1.0074003 -0.40443563 2.822264 -1.2949567 0.094046175 0.32617748 0.4483437 1.3375877 -0.65370965 1.4639635 0.5859532 0.75306904 -3.599406 -1.2021055 0.07479279 -3.0273468 -4.2235837 -0.43205923 3.6269724 0.15601566 -0.048835102 -2.569351 -0.8038088 1.0025543 -1.5106604 0.6489185 -0.60319024 -0.90787745 4.7179666 -1.3483965 1.0578209 0.17253232 1.9796952 2.0932016 1.1989255 0.05471404 -2.6120272 -1.2319161 2.028728 -3.951639 3.618744 1.5138009 -2.357571 2.6485333 1.2527894 2.506538 -4.0951543 1.0571986 5.656709 2.5165 0.6227939 0.939855 4.8157816 4.3118505 -0.8674494 -0.24136107 -1.7738698 0.4306764 4.2574177 -4.5173345 -2.6742826 1.4617898 -1.9457021 0.60430866 0.96529084 -1.7034116 -5.584735 1.0198114 0.41142192 1.683212 4.1323366 2.2693603 1.880287 -1.7169678 -2.7078454 0.5754186 -1.2727176 -0.90069544 0.31333542 -1.3303399 6.173032 2.498968 -4.3575883 -1.3775799 0.8755148 2.5396988 2.452766 0.022215031 0.6502414 -0.6195032 2.7046337 2.7720456 -0.7632986 0.8797562 0.020896837 -0.058360934 -4.367174 -0.9865508 1.6722409 -1.1510843 -5.5635314 1.8948214 -0.16185659 0.29330987 4.077492 1.5534608 0.2301591 -0.6110988 -0.27509445 0.10385357 3.825978 -0.46847606 1.1498047 0.5359415 -1.2137195 -2.2850661 1.3306727 4.0770354 -0.097668104 0.115895614 2.6674874 -1.7009536 3.5374908 3.0398765 0.7424852 2.261975 -0.93087816 -1.7393463 1.621719 -0.22418422 -2.0753365 0.5139446 1.6311994 -2.033536 0.028787175 -1.7207156 -1.7700411 1.1697555 -2.714013 -2.5900369 -0.3244204 1.3813784 1.0341429 -0.35730413 2.3641143 3.3701131 0.74244976 -2.3240032 -0.19761242 0.41228536 1.622187 -0.4882656 -2.6264565 -3.8116999 -1.2309031 -0.04366573 -2.5007327 1.3797783 -0.9043703 -3.2733886 -0.7985413 -0.5321549 -2.7192144 -3.2356174 1.6192967 1.2458878 -1.4101312 1.4802094 1.5460576 1.7030346 1.655575 -1.620894 0.83756053 0.05949673 -2.9303837 -1.6693186 -2.3887546 0.061041098 -2.1927755 -1.2045637 2.2677941 -0.9710249 -0.40857914 -0.48935893 0.7425457 0.81649494 -1.1801534 3.187995 1.8173956 -0.8998033 0.54812074 2.211535 0.29055423 -0.3311071 -2.8187346 -0.5598115 0.4406652 1.2708387 1.5261216 -2.5118 -1.5314305 0.82403326 1.8108667 1.5137191 1.0295646 -1.4444324 5.335618 -0.45652148 -1.7196507 -5.024171 1.7441342 -1.1866755 1.871163 2.8853798	1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid is a cyclohexadienecarboxylic acid that is cyclohexa-2,4-diene-1-carboxylic acid substituted by hydroxy group at positions 1 and 6 and a methyl group at position 2. It is a conjugate acid of a 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate.
158899	-1.8509135 4.904138 -2.1640441 -4.2105513 1.1249584 -7.45555 -4.449906 4.2906857 -3.7295034 1.2300489 4.0325236 -4.2651258 1.1848875 3.1762106 4.1153774 -1.7684524 3.0756538 0.6448094 -7.076674 4.7791867 -3.9218695 -3.8319173 0.39648 -7.0949564 2.0151575 -1.6937536 0.28935355 4.760063 -2.2790678 -5.14091 -1.578059 -2.401443 2.6613898 3.4804332 -0.8869467 5.553178 3.2290254 2.7267625 0.29844582 2.0274668 -3.9550471 3.335869 1.8654437 -3.6313946 -2.1568177 -1.5755216 5.992704 -2.3738294 -2.0507076 4.4314966 7.044567 0.9595592 2.1419225 3.3401167 -1.3857374 -1.2662976 -2.8001158 -4.0013795 -3.4646914 0.09451352 0.033361003 -0.8364576 0.27544814 1.0227 -2.4560304 3.2191486 0.15897132 0.38719788 -1.8187308 2.882931 1.8476849 2.686605 -3.1772287 1.1019936 -3.2424428 -1.5399568 -4.7954035 3.719181 4.894803 6.6973042 0.8942077 -4.0652 0.25598192 1.2565236 -0.922531 -2.6425648 -0.43359718 -2.0292091 5.5141983 -0.53144795 -1.2224157 -5.2034545 -0.96914685 3.2277517 0.9481947 0.30874464 1.1536317 -1.7368523 -7.650014 -0.42740342 -1.7648365 -2.9892178 -5.2310777 -2.8736174 3.2235944 0.010234967 -1.1367431 -4.662394 0.8485265 0.9557239 -2.1368368 -4.198599 -3.6830435 -1.1095911 4.43402 -3.722927 4.077354 2.3398771 0.29209998 5.678267 1.178056 -2.0600617 -3.3761082 -1.9224157 7.388701 -4.4212937 4.867564 5.545486 -0.43412375 0.5239157 5.1042833 1.3993051 -7.611945 2.7793531 5.076693 3.1110554 -3.5762432 -5.6144495 2.6820621 5.202107 -1.2089107 -1.4612694 -1.4081473 2.9198103 8.955921 -7.211288 -1.7612579 1.466275 -5.4245014 1.8495648 8.116978 -4.9642706 -9.191543 2.1730218 -0.44844532 -0.26018345 4.0300617 -1.1539025 1.0233775 -7.047622 -2.6718128 -1.9689828 -2.9796245 -1.846746 4.7551913 -3.8381655 9.795736 3.422205 -4.4175763 -4.5951886 -0.7759173 -1.6209819 6.3448806 -0.48439205 3.3145463 -2.8531735 4.459542 1.4806471 -5.482855 -0.46929157 7.814843 -1.5076916 -5.6686025 0.4638669 3.1098802 1.1468418 -6.610259 2.2212245 -2.0562744 1.310943 6.49086 -2.552673 0.21821119 -1.5988504 -6.229786 -2.2618065 4.4886622 0.28822693 -0.62014437 -1.8357785 -1.4273102 -8.413596 0.97621584 3.827425 -1.1759334 0.34913677 2.7170622 -1.5276583 5.8483734 3.8023505 -0.80543846 6.453791 1.1570679 0.33015767 5.8623037 0.56170475 -4.3633504 1.1137904 0.55956274 -2.8890328 1.8794938 -3.9964535 -7.71456 -1.7549486 -6.4848433 1.7013143 4.961129 -0.65804225 -0.080527276 -2.5601835 1.1242284 8.563632 0.15889893 -2.323699 -2.2163062 1.0056064 -2.4845133 0.12565878 0.44442457 -1.3195138 0.712806 -2.5955296 -3.605415 0.7165867 -0.85393775 -4.0769835 3.4683754 0.21009445 -4.680384 2.5771446 3.5034785 5.9553356 3.0020914 -0.7956718 -5.0774612 0.07052803 4.4879103 -3.344295 1.586436 -5.6398163 -1.2452965 -3.553784 -4.7154803 2.1286697 -5.964526 -1.6081641 -0.5769245 2.0496225 1.3005996 2.7365446 2.1495497 -0.9917465 2.4749181 8.991682 7.990013 -4.8149242 1.9444001 4.7477627 -0.21785273 0.5377452 -6.9144306 -5.347798 -2.5300186 5.5467496 3.6611648 -2.7875214 4.446681 -0.9601125 3.6243732 -1.4260623 3.710146 -0.2963761 5.0907063 -2.547483 0.9608017 -4.931345 2.6983504 -0.6756624 1.8176798 4.62856	N-benzoyl-4-hydroxyanthranilic acid is the N-benzoyl-4-hydroxy derivative of anthranilic acid. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoyl-4-hydroxyanthranilate.
16684434	0.009671688 2.8708065 -0.5494676 -1.5220851 -1.7954981 -1.9890532 -1.5726765 1.5827696 -2.745644 1.7927744 3.650632 -2.4273367 1.5549495 1.2253408 1.936605 -2.8350563 -0.061808817 -0.34860796 -4.234712 2.7772021 -3.686852 -1.430207 -0.9568346 -4.100388 -0.5058127 0.34649956 -0.6096313 2.944249 -0.7916425 -5.4004087 -2.6014683 -2.7869337 0.9728285 3.282826 1.770565 2.1099267 1.2206627 1.3652234 1.8240769 2.5587661 -2.945787 0.4155552 2.3860352 -0.9138757 -2.3131213 -0.11303118 3.991748 -2.4116416 -2.4318135 0.29414302 5.944246 -0.21654686 1.5276561 3.1680062 0.63857937 -0.4485571 -0.5657648 -3.739812 -2.9205062 0.28443694 -0.26544186 -0.81574035 -0.49126512 2.130072 -1.4351256 2.8584259 -0.12863319 0.24973565 -1.4241441 1.0907706 0.04520279 2.0837846 -2.9699712 -0.792379 -2.4163744 -0.15569623 -2.7255135 1.4981745 1.6176548 3.1679108 -0.13712542 -2.1177163 0.590376 1.7059487 -1.1449428 -1.7051339 -0.8166955 -0.4884087 2.9188423 0.17101654 -0.8186149 -2.7684462 -0.37334907 1.3634175 -0.19691516 1.3002442 1.9902434 -1.4197754 -3.2679386 -0.5622821 -0.02657755 -1.7218077 -2.0280128 -0.85169506 0.7878515 -0.6317006 0.4911074 -2.0096195 -0.14978689 2.0058866 -1.0429827 -1.432637 -2.7394376 -1.2430564 1.4421334 0.1284086 2.1870968 -0.3432064 1.382245 2.6059728 0.89252675 -1.9837401 -2.369338 -0.82723427 2.507905 -2.8331814 3.2026212 3.2954898 1.2426127 0.124813065 4.0661235 -0.28052044 -4.5878053 2.0909634 2.196966 1.5697641 -0.15019184 -2.8710034 1.8447249 2.1134253 -0.23081124 0.6246306 -0.41186234 2.3780131 6.2335505 -2.9994285 -1.4553871 2.291136 -1.0543481 1.0317847 3.2393959 -2.4613528 -5.893502 0.37571132 -0.75122726 -0.16544223 1.6536257 -0.19963661 -0.3964478 -3.5494053 -1.7391784 -0.04914453 -2.3123968 -0.22681305 2.1060119 -4.202356 6.5662413 3.001503 -3.5446985 -0.077250786 -0.47164294 -0.9667276 2.733139 0.6297224 2.711531 -1.4942462 3.1038802 0.95188046 -1.3399727 -1.6484611 4.3557806 0.10137609 -2.9026842 -0.650246 0.54452 0.3277638 -5.8721724 1.9830396 -0.4216796 0.6776463 4.229099 1.4323338 -0.10906403 -1.4034371 -2.776321 -0.9693252 2.2097223 -0.0017616982 0.5728945 -1.1244491 -0.6907996 -4.68696 1.0993836 3.5891623 -0.42300725 -0.22823916 1.4261167 -1.907566 3.3387086 2.6091237 -1.6500773 3.602439 1.7531497 0.9181981 5.2789497 0.8911388 -3.8051977 1.5240078 0.8929069 0.30867505 2.443323 -3.8570838 -2.9191892 -0.5219816 -6.1656923 0.38744622 2.775586 -1.8906636 -0.15288645 -1.2227566 2.1206076 5.642285 0.13504407 -0.8185565 -0.16464165 -0.022234842 -0.80252 0.03193002 1.2087941 0.04865168 1.5698643 -3.4287217 -1.8535008 0.8277186 -1.0638441 -2.5378897 3.6015546 0.50014925 -3.8579133 0.72851276 2.2392392 2.9519355 3.2825227 0.046945587 -1.6253256 0.4279969 2.1714263 -2.2123756 0.80795205 -3.9781554 0.0159847 -0.47698808 -4.051342 0.11466476 -2.2055225 -1.1686903 -0.17342143 0.3474052 3.118508 1.975064 1.213437 -0.41159105 3.0943704 6.3869224 4.825381 -3.4269423 3.1658702 2.991257 -0.232773 -1.9581648 -2.3991237 -3.8791034 -2.9971051 3.1334684 3.389505 -0.8466964 1.5618116 -0.19198471 1.182624 0.4626254 4.4465427 1.0412445 3.1187098 -2.3361478 2.0304382 -2.219119 0.62226003 1.1166039 1.3554412 1.4615802	Thimerosal is an alkylmercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent. It has a role as a disinfectant, an antifungal drug, an antiseptic drug and a drug allergen. It contains an ethylmercurithiosalicylate.
2145	1.2889957 5.460416 -3.7089875 -0.45197177 -0.9012144 -2.3191767 -4.2494884 1.0566676 -1.6115248 1.5934668 3.2064986 -4.838343 2.0439513 5.950927 0.105085075 -1.2766392 3.678574 1.9110502 -6.1421704 2.4713252 -3.2597446 -2.463613 -1.3987625 -1.9886472 -1.2196288 -0.6344363 -2.3294992 4.8285384 -1.664876 -4.7979174 -0.82037044 -2.0375767 1.8338896 4.5134697 3.0159132 1.9338986 0.08681643 1.9588491 -0.47764197 -0.34109658 -1.0553464 1.4338298 3.2272985 -4.2531276 -2.850066 -1.9714179 3.087303 -0.34797895 -1.8680164 0.63607144 4.9979405 -0.93394846 1.0783217 2.9146576 -3.1749039 0.29529908 -1.4247833 -3.6318889 -2.5219023 -0.5861406 0.75915414 -0.28292516 -0.8673522 3.1229765 -1.5307987 1.1540037 0.843976 2.8775792 -1.1686485 1.8678219 -1.3269534 0.5361673 -1.0519351 -1.6988 1.7272363 -2.2056365 -0.9342998 6.025732 5.4702168 5.96374 1.5989213 -3.9049108 1.0004992 4.2358932 -0.8436702 -2.0931914 1.9810808 -1.6847421 7.2017703 -3.5035799 0.5740657 -2.6485894 -1.9472169 0.4226521 -1.0482045 3.7430055 0.32994387 -0.49970025 -4.4799585 -0.38648504 -2.318472 -3.671912 -4.2915745 -0.60287625 3.7051291 0.9986364 2.0710063 -4.2869873 -1.1379354 3.7880516 -3.5413961 -2.5225585 -2.1942685 -1.3750343 5.949065 -0.26480561 2.876103 -1.4147897 2.2072594 4.3392396 0.8781541 -1.3495846 -6.8236628 -1.5687122 6.644424 -4.7793202 5.410887 3.7942474 2.3886838 4.597687 4.5148907 -0.48243275 -5.9863915 1.3829721 6.5238643 2.057939 1.48053 -0.11013021 2.4373386 4.6507654 -0.4389165 -0.38226214 -0.11259146 2.859079 4.873109 -1.5486256 -3.082456 3.8977575 -3.1221437 0.26052183 2.9351144 -1.7609644 -9.504039 0.6263609 -1.2932875 -1.490944 4.267585 1.202825 0.95443666 -4.934837 0.4426264 -0.25215992 -5.99989 -1.5565293 2.1030934 -2.9925334 7.554819 2.7693486 -3.6147656 -3.089174 -0.83741176 1.0826243 3.5970228 -1.259362 1.0708433 -2.4821522 2.4828596 1.0280945 -1.8447214 2.1607301 1.9806522 -0.27903408 -3.9889011 -2.175152 4.2123384 -0.614066 -4.3966694 3.746555 1.0164806 0.19687766 6.231565 1.7782975 0.5856333 -2.4837508 -2.9846792 -0.23844725 4.642971 -0.89249176 -0.76486826 -0.30808136 0.12585719 -6.107743 2.0264595 3.4827917 2.1545312 2.555479 2.4728744 -3.6325037 4.023426 2.7339838 -0.33238238 5.000694 2.4993255 0.28245026 5.009046 0.6926322 -1.4135532 1.4757152 -1.1366457 -0.34901786 3.4845405 -8.770552 -4.1796317 -1.7420726 -5.662823 -2.282193 2.7296894 -3.5613556 1.0970507 -2.4407253 1.7485474 4.8346524 2.9507892 -1.6331613 -0.82883394 1.0660498 0.6248416 0.54973495 2.3261352 -2.8054569 0.2624039 -5.161353 -3.325596 2.066604 -3.1154947 -4.252466 3.4037952 1.5021225 -2.1603813 0.5780857 3.7082508 3.4510775 1.679683 0.22972137 -2.1238327 2.1167634 3.0983746 -3.3626938 1.0256052 -5.214031 -1.7651595 -0.8912429 -6.0940313 2.5192342 -4.078287 -2.8051643 -0.38203305 -0.19964686 2.2622018 2.0220919 2.0518796 -0.5841927 -0.8700124 5.864606 5.624234 -3.1941745 2.532392 3.443227 -0.92644036 -3.2752414 -5.989931 -6.051003 -3.3419814 5.075291 2.9015276 -3.5637023 -0.9690728 0.73953295 3.2481763 0.11358263 1.105902 -0.032827158 6.9626527 -1.3071727 1.222006 -4.1824107 2.854482 -1.5759443 -0.514638 3.3984292	Aminoglutethimide is a dicarboximide that is a six-membered cyclic compound having ethyl and 4-aminophenyl substituents at the 3-position. It has a role as an antineoplastic agent, an adrenergic agent, an EC 1.14.14.14 (aromatase) inhibitor and an anticonvulsant. It is a dicarboximide, a member of piperidones and a substituted aniline. It derives from a piperidine-2,6-dione.
443879	-2.574872 3.929555 -3.1132572 -5.0344324 -1.7358427 -5.296314 -4.648984 2.0654492 -6.7397647 2.752791 5.6210284 -8.7925625 2.3857248 7.1414332 3.9641218 -1.9139618 0.10102999 -1.358564 -9.668016 3.975721 -7.149101 -2.5646973 -0.01472532 -7.4100285 -1.1577162 0.30525714 -1.4255023 9.818957 -1.8361031 -6.5826178 0.07904746 -2.5641155 -0.58419216 5.474005 2.9909916 5.1454744 0.56965363 2.8390837 -2.2946436 0.8590416 -2.299253 0.26099002 1.1363138 -6.126617 -3.7122083 -2.411178 8.057409 -3.412101 0.98149407 5.506845 7.2266955 -0.7026408 2.2286048 2.361881 -1.5533311 -1.2489407 -0.4074918 -4.306303 -3.6585863 -1.7423602 -3.8519752 -3.076238 2.2415183 6.4878883 -1.4926994 2.2325041 0.80375147 0.877157 -2.223018 1.5621716 -0.7258482 5.3141117 -4.799768 -0.0068802238 -3.5214465 -1.631499 -3.8347616 6.9975023 6.716954 8.396548 1.2807409 0.41758355 0.46130434 1.787022 -1.135842 -3.6772578 3.32685 -2.2835505 11.2098055 -1.6956364 -2.8941507 -6.1266437 -0.82033765 0.7322214 0.8513446 5.272548 -0.97702414 2.3834667 -5.5978537 1.4110578 -1.3175969 -4.8782845 -4.2555795 -1.5972921 1.61388 0.79567736 -1.9171138 -3.114894 -0.3245823 1.8990175 -3.7268903 -6.2481537 -7.2567563 -2.8556755 3.8346176 -3.253499 3.8341212 3.313752 -1.0167881 6.9599705 1.4444481 0.8587579 -4.090046 0.48357955 5.7807117 -8.784921 6.3506637 7.3200235 0.15154846 0.35980642 9.33858 -1.6710976 -10.062253 0.9460946 4.0880146 2.4449892 -4.171282 -3.070774 4.135561 1.7095373 -6.0650263 0.50593096 -2.6212246 2.101458 8.612778 -9.949677 -1.1634755 0.8116534 -6.2859645 1.7836764 5.6782336 -7.326659 -14.021916 5.3759027 -0.48000124 -2.520738 2.1142628 1.0848013 0.60657233 -7.7932506 -0.2745216 -0.4651536 -3.4165547 -5.1728 2.6443079 -1.4040128 9.527349 5.667949 -1.9554348 -2.0926874 -1.598151 1.6398225 3.9619339 1.9072496 1.3248405 -6.2419796 5.0509496 2.4812129 -9.999585 -4.6594152 7.753263 0.63182265 -5.2544203 -0.14097342 4.4056478 1.6430421 -7.404018 6.3776917 -1.4965402 3.920145 6.107477 2.1077878 -1.6844599 -4.0374923 -2.6963267 -4.4889665 3.117127 0.7563928 -0.07406707 0.4408958 2.197496 -6.677368 2.6036496 3.3735635 0.32557198 -0.59344745 1.5551114 -2.2706318 5.3401875 2.3141627 -0.5716001 5.438996 0.64563596 1.1876737 2.5300407 1.845371 -3.0793889 5.9285126 0.8066635 -2.4228506 1.60795 -7.864004 -5.4106097 -2.2968013 -10.351482 0.6826329 5.1199927 -1.1504091 -0.48804927 -0.6585556 5.2907968 10.7503805 0.45046157 -3.8779445 1.4597216 0.35251442 -2.8306563 0.32717243 1.5052788 -1.3673149 -1.7728097 -1.3845081 -0.82376313 0.49580434 -0.75908625 -1.5521775 1.7470233 -0.58883715 -6.0923853 1.7958807 2.0791798 5.3792315 5.0151987 0.73747236 -4.0769615 -1.2555192 3.1107075 -2.4438882 0.6265327 -3.0736072 0.14182602 -0.9273991 -5.6704135 3.6913962 -3.8756132 2.5141704 0.108902976 0.27450985 2.0817726 3.889211 1.5193299 -4.9934177 -0.26269498 6.8976536 11.485043 -5.3571453 4.1206284 6.0664806 1.3927757 -3.199839 -9.493892 -5.9181137 -5.8196454 8.0473385 6.026238 -1.359693 2.5782325 0.04251723 4.924043 0.792449 3.2584343 3.2743914 6.781888 -6.3536143 0.036777396 -7.7883153 0.6103285 2.0668948 1.1165887 2.923388	Tolterodine is a tertiary amine. It has a role as a muscarinic antagonist, a muscle relaxant and an antispasmodic drug. It derives from a p-cresol.
25791064	-2.246748 5.9552355 2.6031492 -1.2308438 -1.0552523 -13.707664 -4.6964817 -1.2873536 2.8787494 3.6808217 8.918834 -8.8733835 -2.3209183 12.504036 6.957212 -1.943622 6.4566684 -2.7424123 -19.20254 10.271634 -3.0467212 -8.160473 -3.411272 -6.196335 -7.2020283 0.52928597 1.4843941 10.149909 -0.4894637 -4.086714 2.7403479 -1.4360974 3.3743386 6.6552453 11.199133 3.8845212 -0.9074057 5.083252 2.9745648 -1.4117374 -4.353386 2.717708 -2.9138188 -3.8692815 2.3873324 -2.1389194 3.7507694 -1.6969284 1.5736877 9.570676 6.9864326 -2.3115382 5.2158666 2.0402725 5.531675 1.4685346 -5.40987 2.7491796 -2.271002 -2.606886 -0.83223987 -3.2724266 -3.290963 5.5898857 -1.6162518 -2.058157 2.5163143 1.7907352 1.194659 -4.910943 3.2813792 1.4408746 -4.8480196 2.942146 -1.5383071 -4.070508 -12.640731 12.781011 4.07389 7.094662 -3.5035179 -5.781673 -2.5535693 2.2978141 3.135208 -1.6137937 -0.97743803 -2.5963252 9.85857 -4.1047683 -1.9768802 -2.559512 2.3961735 0.5926814 1.4982579 -1.5479563 5.1311526 1.558011 -1.4414426 -1.4963499 5.0942006 -5.0853167 -8.822853 -1.7396868 3.5165915 5.2702904 0.117592886 -4.152089 3.9736335 2.4109924 -5.0630198 1.2834762 -2.6612751 -3.3311737 9.327279 -5.0829177 -2.4856443 4.211103 5.6704764 6.084535 9.059522 0.46241146 -4.31675 -1.6719282 7.4794335 -15.805926 11.190867 6.060086 -9.76433 4.610109 1.0554848 1.4116266 -10.047452 6.7889776 13.97407 4.4725385 2.5346596 -3.8229175 8.929627 10.726843 -6.032966 0.33923328 0.5493157 2.8803368 14.560351 -9.187125 -5.8986945 7.1395526 -7.3010726 1.4526058 7.231086 -0.009415193 -11.887051 3.2483861 -0.5177192 5.164681 9.04028 3.6381195 11.474865 -6.0583754 -11.691772 2.8713236 -2.9646158 -1.9361832 10.198904 -2.0002315 15.40162 8.721012 -5.4634795 -1.2392662 4.5404754 7.9673586 5.600445 -1.853161 0.0014126971 0.8250519 8.297915 6.1321015 -3.899167 0.0027909018 -2.1216786 0.46994153 -8.875192 -3.1652212 2.826326 -3.883466 -3.1356413 -2.4595125 0.62516373 0.010062106 4.4793487 2.003635 3.693113 2.2858646 -0.24995768 4.979316 3.9920194 -2.1951017 2.603817 0.91365707 3.397531 -1.267649 4.228881 6.1563807 2.5387852 -0.7690635 -3.0885363 -1.0923231 3.0124948 4.18664 -1.1040173 2.4775352 -1.3830881 -3.5671697 1.2605629 1.9525647 0.13809596 1.711076 2.8063793 -4.161104 1.6217504 -2.9001021 -4.5659146 3.9343493 -4.6880593 -4.404384 -0.5656491 -0.4142162 2.5404193 0.0024806857 2.5029616 7.317315 2.1907392 -1.5951673 -2.104037 -0.67879236 2.7413726 -1.45869 -7.284424 -4.5982137 -3.1092663 -3.5738266 -0.9516333 -2.0293372 4.1842494 2.7467504 0.561875 -2.3487065 -2.797267 1.2919301 0.5642173 4.614673 1.3496472 1.9864678 1.6680967 1.88725 1.5605778 -8.532809 -2.9267359 -1.7996018 -3.9928508 -6.8745074 -2.1483264 1.0273924 -3.2874768 -0.40639687 3.9025316 2.1474159 4.2489576 1.7606423 0.8139412 -3.2794003 0.93528086 5.026246 10.051001 6.24485 2.9636242 1.6337126 5.876119 1.040587 -6.9884934 -2.978873 -5.708444 4.2822957 8.590482 -4.7596664 1.2554945 -1.9691597 8.574874 3.2890167 1.5978119 -0.67474294 11.282071 -1.88437 3.5263782 -6.4486732 -2.0487316 -1.6762222 5.1521635 5.782896	(E)-sinapaldehyde 4-O-beta-D-glucopyranoside is a beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of (E)-sinapaldehyde with beta-D-glucose. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a dimethoxybenzene and a member of cinnamaldehydes. It derives from an (E)-sinapaldehyde.
91851496	-0.36774358 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.8181182 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.8433 -8.382892 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309 -0.54582775 3.0774806 6.6727057 13.400451 -0.808646 -3.4283533 6.493909 0.69361615 -0.47205752 -9.883666 2.6334915 -0.8038951 1.4528718 -1.8161027 -0.0976404 0.31156325 4.3139386 -1.9443728 15.258106 5.0714054 -3.142735 6.6170135 0.045966573 10.210723 0.924564 -3.1711614 7.270369 -2.6489434 -0.85357803 3.4051576 -6.3336415 0.19790268 5.0232115 -4.069386 -1.3589696 2.7525682 3.879733 -1.1219316 -6.9652753 0.22169589 3.2767267 -5.5814295 3.2340972 1.4944407 -4.873153 -11.728718 9.2657 -0.10008911 0.9541051 -5.934487 -6.1081667 -3.0155425 1.7366579 2.4696405 -1.7422596 6.936751 0.81430966 5.871796 -3.3423495 -0.26274487 -1.6693288 -0.91265213 1.2416071 -1.4636507 -3.1523893 5.8720284 1.8248012 -0.14256473 -3.4111218 6.6018815 -1.378461 -10.06633 -0.74728906 8.852212 3.5372715 -0.545354 1.6104134 1.2179856 2.6818156 -5.366932 4.5441413 4.364328 -1.7965236 11.8813505 -7.4904165 -3.376208 3.6512547 8.223254 5.4945793 7.0414395 1.9660811 -9.154085 -3.4707158 4.090107 -14.244529 10.447605 6.3747635 -10.232397 5.409232 -1.0990707 3.17717 -8.396254 9.823592 15.790367 3.3955247 5.172484 -2.6333797 9.964263 9.852429 -5.0024185 0.8138381 3.529767 2.3872135 14.674157 -3.7619803 -6.158701 10.891003 -8.993358 1.8111333 6.7145 2.7426035 -6.365247 2.2882757 0.0101515725 4.8533254 13.7236185 6.6765428 13.187337 -3.6902947 -13.021826 0.4886647 -5.4749045 -0.61427885 3.168833 -1.7220634 20.68058 4.9384556 -6.7060685 -1.1743395 5.9636474 7.8512096 5.634564 -2.055257 -2.172163 1.6015264 7.8267207 7.798428 -2.2341197 0.49495417 -8.318562 1.1294546 -7.994486 -0.2332174 0.96671945 -2.8168335 4.7075114 -7.309261 2.161394 -1.3960488 4.7271304 3.4347734 1.579264 5.170705 0.2156184 6.3830833 1.2459815 1.1514082 1.4692532 1.1298528 1.4406186 0.0014502355 4.157745 9.372543 4.612523 -0.16406347 -1.4932141 0.1582456 0.13889357 5.960615 2.2142923 -1.6303754 -6.22674 -2.5285616 -4.1234007 5.9936876 -0.25574657 0.40362725 2.8577049 -5.6553164 -1.0360868 -3.036236 -0.5945987 7.399194 -2.0356376 -7.9677424 -6.6792674 1.7122285 3.7806432 1.3089046 1.4246448 1.2492678 2.8171258 3.1089664 -2.292916 0.55738217 7.685771 0.4373498 -8.968674 -4.1754746 -3.6643422 -2.9882364 -2.0464354 0.21119584 6.7518244 2.0175307 1.109549 -4.5279317 -1.9988909 -2.4753873 2.4198265 2.4686391 -5.276769 4.5788336 5.2529306 6.842369 0.31800628 -11.429272 -4.850108 3.3221006 -6.2995515 -3.823656 1.9430386 0.08346681 0.4822495 -3.2509484 5.1529675 2.5473602 6.301913 0.2553477 0.83398044 0.490259 0.102478094 0.5170274 11.627157 10.438512 0.25354457 -4.940442 3.961723 4.6980968 0.9194971 -3.5274284 1.0726874 0.23641235 6.4290967 -7.269927 -5.3839865 -4.3095045 8.302613 3.0383499 1.781832 -4.451027 13.514427 -0.5364339 2.6816802 -10.983891 -0.82228434 -3.6657288 5.590358 2.8538961	Beta-D-Glcp-(1->4)-alpha-L-Arap is a glycosylarabinose consisting of beta-D-glucopyranose and alpha-L-arabinopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.
90624	-0.83039457 1.980311 -1.0709283 -1.6869744 -2.184423 -3.8983247 -0.29681242 0.38477176 -1.0675873 -0.23617178 1.3452518 -3.766831 0.05786361 -0.22065936 -0.97977465 -0.5925708 -1.0725092 -1.096656 -4.689698 2.1726973 -2.6989932 -3.0420086 -0.957158 -2.1453297 -1.7777629 0.603168 0.26081234 1.1698989 -0.7823563 -2.003853 0.78174245 -1.2114552 0.3619758 2.7062066 2.1478946 2.067293 -1.3111844 1.1817479 -0.08666377 2.7825272 -1.284787 0.5347703 -1.3902137 -1.1070455 -2.4844337 0.4134934 0.06352878 0.93793803 -1.2312353 2.0999298 2.3612735 0.95496184 -0.5858523 1.3920679 1.1712074 0.80048543 1.3665617 1.0691159 -0.039412025 -2.1179013 -0.7024665 -2.9354153 2.5540257 3.4110954 -2.3459735 1.4045585 2.7355099 1.733321 -1.0915277 0.8084817 0.76499534 2.7647324 -2.5387993 -1.2440729 -1.1381848 -0.58274746 -1.7946357 0.88945717 0.30526638 2.8904357 -2.2868464 -0.8619015 -0.50938565 2.3521004 1.4433019 -2.5885508 -0.1326907 1.0281447 2.8076644 -0.06607123 -1.0742823 -1.6275212 -0.814479 1.5181913 -0.5277527 2.2862155 0.20372187 0.36293584 -2.0387673 0.21714485 1.8550366 -0.22657683 -1.2534798 -1.3860439 0.5127559 -1.5443909 -1.9627571 1.3078612 -1.1752421 0.07387933 -0.28464997 -2.671955 -2.021931 0.056349315 0.93085444 -0.64275706 0.50576586 2.1132915 1.3063588 1.9808745 -0.23005086 0.4881521 -2.490524 0.17139398 0.17961895 -1.273685 3.1052332 3.2202363 -1.4915742 -0.8214336 2.6725862 0.9456426 -2.3352845 0.9065273 3.034718 -0.68754154 -1.038912 0.4316908 4.7616835 -0.32872766 -0.5367837 -0.40101588 -0.6162816 1.6779664 3.552233 -4.0190134 -1.2681121 1.5989816 -0.8266394 0.089490585 0.20987536 -0.7579587 -3.485071 1.6867967 0.944887 0.62880397 2.7127361 1.68183 1.3966608 -1.4691316 -1.5636247 0.13716877 -0.29456425 -1.8765562 0.18282141 -1.9431906 4.3024583 1.4014549 -0.6245512 -0.4598269 -1.2617042 2.452269 1.1919875 0.26661763 -1.1953273 -0.62634784 4.308073 2.888425 -2.5702734 -3.603168 0.7535218 -1.3971834 -3.0408006 0.6604369 2.5955722 1.4036682 -0.89844495 -0.04329908 1.9483838 1.6595033 2.2051985 2.0716786 1.2749345 -2.2777686 0.06751384 0.20381126 1.8911704 1.0194536 0.3470023 -1.0642778 -1.1676989 0.76072884 0.8764588 1.2608765 0.1896603 -0.42541617 1.6625518 0.028621264 1.886842 0.82476324 2.038982 -0.33489645 -0.6190785 1.1629806 1.0536659 1.5447001 -1.7458657 0.34728408 2.0248172 0.044372216 -0.87300575 0.037465405 -1.2311258 1.5420649 -3.734294 -0.099942595 -2.1239169 1.2885752 -2.1672697 2.119341 0.4931731 2.6347127 -1.966756 -0.67135155 1.6032817 -0.12735808 0.7552968 -0.24932218 -1.0132785 -1.1525161 -0.89176726 0.68361735 0.39378476 0.31338584 1.1746012 -1.4282258 -1.3980526 -1.0618653 -1.8804258 -0.30650163 2.4339755 0.6982217 -0.8836417 1.8885839 -0.6008326 0.3841045 1.2979095 -1.2162172 0.6758609 1.1807165 -0.15079224 -1.6663402 -0.43974626 0.5113374 0.6757975 0.7495998 2.480689 0.5265793 1.9455268 -1.6848372 0.040915966 -0.46415344 -0.2597395 0.51890236 2.8044333 0.5099635 0.07211678 -0.5371747 -0.7735863 -0.86991066 -1.334417 -0.24418357 0.6085949 1.3915474 2.5422404 -1.0612416 -0.48974472 1.0676044 1.2791685 -0.30479372 3.594352 -1.6487828 2.1682382 -3.033121 -1.7345936 -3.4755802 -1.1711832 -0.19102637 1.4742403 0.9282702	D-allothreonine is the D-enantiomer of allothreonine. It occurs as a component of peptido-lipids in certain bacteria. It has a role as a bacterial metabolite. It is an enantiomer of a L-allothreonine. It is a tautomer of a D-allothreonine zwitterion.
6453839	6.762224 2.7870624 -0.8417863 -2.2234917 -4.9981117 1.4900707 -4.5168223 -0.73380286 -0.3602637 7.4962974 9.924582 -5.0783405 -1.3479431 10.035207 2.2412775 -1.1319921 14.261559 -1.7179179 -6.1177263 2.5122569 -1.7671151 -8.036803 -6.900128 2.5144267 -7.8999314 1.4698358 -1.0004416 12.329249 -0.49681836 -5.88219 2.4219565 2.5005796 -3.0957117 5.1398916 10.665591 -1.1892269 -0.16662106 3.710598 -3.5621045 -1.352356 -4.4823265 2.185858 13.130976 -3.7038696 -1.8233564 -1.0280199 0.21613744 -1.3674473 -1.8384308 1.9902673 4.787944 -5.4233656 3.5485911 0.91476274 0.13467309 10.10982 -1.7201117 7.855516 -1.3151667 -0.15121126 7.944169 -5.837378 -3.3684943 13.543749 -2.8417346 -2.8709147 2.3292172 2.5558667 3.6424203 -4.3250337 -5.62399 -0.37948424 -6.1340027 -1.8547382 5.0272603 -2.1992996 1.1877381 10.192754 3.9481566 4.5483227 -3.1930025 -0.13878791 -0.27001363 8.84255 2.125121 -4.2051983 1.5303178 -6.4368854 10.168648 -3.2568045 3.8960419 -0.3069743 -4.331644 2.4056962 -0.9913881 5.4267898 -1.877664 3.5446453 -4.6542974 -1.7084169 1.7500548 -10.584231 -4.296026 1.7449654 3.5475795 6.6391063 -5.4267807 -9.128004 -3.2663605 7.446497 -6.0628796 5.506032 1.657696 -1.8640558 4.942043 -5.0986085 -1.6303003 -3.3292441 4.852696 8.313999 1.3973804 4.332012 -1.1500325 -1.112467 8.388303 -9.775783 6.74865 0.14520401 -1.7161995 6.2663946 -0.84616715 -0.513367 -8.765413 1.8468271 6.4452686 3.2195647 3.112878 2.6075063 8.032388 5.958135 -4.314389 -0.96486276 1.7520002 4.537807 -0.8018167 -5.4717083 -6.892036 5.1129155 -3.7156894 -1.4510794 -7.5752053 -1.3324274 -5.869062 3.8314347 5.951284 -3.0354621 0.58397543 5.092329 6.8134837 -4.5433407 -2.390003 3.0377963 -4.531977 -3.008211 -10.580526 2.5289545 6.6094456 2.803426 -4.11699 -3.7221024 0.26074922 5.5436873 -1.799451 -0.1667923 -3.7054753 -2.6783257 -3.0499933 4.555834 -1.1929153 2.532148 -4.205399 3.8959432 -5.7231812 0.73453295 5.397887 -0.16957328 -6.878212 1.4065977 1.4130212 1.5804522 7.289243 3.794169 2.576668 -6.554944 4.8881 0.7744016 7.2674365 -2.711744 2.538074 4.005414 3.4571419 3.764964 4.045831 7.2432785 1.5686935 2.7358227 5.481222 -1.15014 2.2426176 3.935884 0.12569955 -0.9692695 -4.916544 -7.5752244 4.0079627 -0.15755619 1.8571441 -4.350651 0.82715225 4.426687 6.2136927 -3.2381063 -4.261972 -1.7455398 -0.34304267 -6.60866 -2.787316 0.9831492 1.1640649 7.158512 -2.5387337 -1.2450109 4.7702594 -3.5488214 2.2760715 2.4884956 3.059681 -0.8598231 -2.72717 -10.501683 -3.8671663 0.43660533 -4.823519 0.82020694 -7.484275 -1.4295338 -1.1621666 5.939913 -5.038601 -3.6046207 1.2573566 1.8962985 -0.8425198 0.049558178 1.2906762 7.7307057 5.161386 -3.5529954 2.1194 -2.4038732 -7.9376335 3.5079992 -6.5299253 -1.5132285 -5.258223 -4.3270497 2.4179792 -1.0429974 5.8492064 -1.3748786 -0.29946935 -2.7447195 -2.7173984 8.925167 4.3868303 -1.8621634 -1.9721129 4.284994 -3.0759096 -6.751163 -11.618505 -2.939108 -1.893599 1.4729078 -1.7265513 -4.3800783 -11.692715 -0.45864147 9.057364 4.955705 4.7254415 -0.89117795 11.274326 5.2192893 -4.502908 -9.956259 1.0749214 -1.9571472 0.34164584 6.110224	(13R)-epi-8,13-epoxylabd-14-ene is a tricyclic diterpenoid that is isolated from plants and fungi and exhibits anti-bacterial protperties. It has a role as a plant metabolite, an antibacterial agent and a fungal metabolite. It is a labdane diterpenoid, a cyclic ether, an organic heterotricyclic compound and a tricyclic diterpenoid.
10434409	-0.7874563 4.0342774 -4.317711 -9.364165 -6.8999333 -4.7729697 -6.8560133 4.5460443 -3.068978 8.13844 8.876729 -6.946409 5.692962 7.097842 5.06303 -8.767114 7.9837866 1.6614335 -16.122326 -6.231876 1.4131843 -8.636474 -4.375457 -8.238087 -3.2533183 -3.368586 1.5361837 18.378717 -4.8730025 -9.89751 -2.3935914 -1.713964 2.9801822 2.6742268 9.7267885 6.19408 -0.7612277 5.411139 0.01888825 -0.8788564 5.1407747 -1.4011164 3.6707346 -11.489344 -7.962978 0.72205263 1.4081544 0.7293222 -1.3968267 4.8769336 10.255841 -5.0206857 9.066231 10.655386 1.5578946 -0.103593595 -6.917288 -5.1018634 -3.0731168 -6.025026 5.7503057 -4.89494 -1.7851166 11.746897 -6.7065997 4.340124 4.804598 -0.46965197 5.468928 2.835356 3.5153656 4.050886 -11.527464 1.3713758 -1.7675197 -0.4070486 -7.647582 7.7080812 7.8173966 1.805192 -4.2748733 -0.9695911 -1.5849144 7.280462 0.68903184 -1.0964458 2.171171 -6.030825 10.3109665 -4.2289777 -0.7992101 0.46677193 6.5957284 0.32892913 -0.85785705 1.1645683 4.9854307 1.7777964 -1.529876 -2.3480878 0.6429322 -5.477208 -10.108406 -4.6937804 0.23804991 5.825055 -0.2770335 -5.5842056 4.345462 4.643848 -4.318489 1.2688179 -11.451732 -4.3552403 1.72658 -5.1244144 -2.3859367 2.714054 6.3252673 15.619743 7.760202 0.47071037 6.1020794 4.1555552 6.8262115 -17.41557 10.862751 9.764321 -1.1589001 8.233846 7.44658 -1.7126236 -12.688456 6.1985273 14.038597 1.0128751 -1.9996985 1.1154106 17.003284 13.267762 -7.426251 -1.3224827 -3.060313 8.270775 8.94404 -23.212532 -5.355959 2.5351536 -15.174977 -0.6346526 -1.823211 -3.551665 -21.578058 8.532577 4.4823365 -4.0617156 6.4309616 10.728196 13.587175 -10.1830225 -11.876777 4.5932198 -3.720398 -9.577009 4.0430284 -1.0736719 7.2257514 10.915435 -10.001474 -1.2251717 3.4959323 10.673951 1.2027458 2.258903 -5.6929727 -5.7548203 11.865558 8.333122 -6.84203 -3.7049134 1.9516399 -0.34323877 -11.908658 -2.8142068 8.695869 2.9444182 -11.94422 5.7192416 -0.44995862 1.3482989 4.075347 10.541333 3.362021 -4.719834 0.25007764 -1.0213048 11.58903 -0.55887634 1.879998 5.4253674 -0.20645061 -4.32904 3.5038087 7.9231725 -0.43475932 -0.80463463 5.7227597 -7.54957 6.573006 0.6350015 -5.665752 8.091003 1.2181247 -9.55792 7.595369 -2.2507708 2.6979651 0.8562079 6.4420395 -1.4967898 1.6577812 4.1645055 -8.876415 2.3718727 -13.997164 5.4295607 0.73234785 0.51544416 1.6523865 1.3055751 2.761579 5.8397517 -0.727858 -7.533306 2.2479594 0.7129259 1.3571204 -5.586399 -4.904609 -10.797039 -2.6802871 0.45096123 -5.035103 -2.3995218 -4.182134 -0.22189346 1.8939301 0.98419523 -7.0966372 6.301098 4.2926884 2.0688968 1.0989579 -0.14396276 0.2912925 -2.489126 6.9465647 -5.6095796 -0.68575394 -6.9603043 -3.2735162 -12.345673 -8.01006 2.7554119 -2.9402177 4.9122977 3.4201963 5.294573 3.8215492 -2.002563 -1.8954631 -4.962558 3.4450705 11.479768 4.4155164 4.970384 1.1776941 7.8103676 2.789246 -2.0761247 -16.946262 5.8359175 -7.7699795 3.5566828 6.235032 -2.919097 -2.790438 0.08571938 14.17131 8.691716 9.030838 4.8909097 10.406506 2.9680562 -0.7503894 -9.489212 5.228482 4.060656 3.1908703 6.32456	2,3-epoxymenatetrenone is a member of the class of tetralins obtained by formal epoxidation across the 2,3-double bond of menatetrenone. It has a role as a human metabolite and a rat metabolite. It is an epoxide, a member of tetralins, a diketone, an aromatic ketone and an olefinic compound. It derives from a menatetrenone.
75734	-1.8651743 4.7195444 -3.0174048 0.65021896 -0.027209073 -3.2755501 -0.88710535 4.863585 4.0406194 -1.834709 0.6517922 -4.1517587 1.2260314 8.762119 0.6040594 -1.6498747 0.17846192 1.5174903 -8.3448305 2.339004 -4.6311345 -2.509643 -1.8539429 -2.5427623 -3.0088646 -1.8833045 -0.33593792 3.1531994 -0.35435173 -3.1784947 -0.61263764 -0.90637696 4.1857624 3.9888616 3.909396 3.6455355 1.3345828 1.1210113 0.684741 -1.941082 2.4986355 0.61410695 -1.2466121 -3.647015 -2.8540175 -0.44559646 2.7966259 1.0340558 1.3378489 -0.092150085 3.9982898 -1.8190055 -0.17206311 3.9562867 -0.75880253 -3.7084491 0.62432814 -5.089074 -2.8776581 -0.31872523 -3.2110999 2.9267797 1.044607 0.78788334 -3.1078184 2.1848218 -0.77119774 4.559992 0.42717248 0.13690116 0.8665714 0.70687234 -2.1780338 -2.5176818 -1.550407 -0.80684006 -3.1446764 4.2326593 4.197941 4.867673 -0.23081379 -4.5380826 3.5279076 3.1389065 -2.5692391 0.2813004 2.1126962 1.2072018 2.39684 -4.128924 -2.3434741 -1.4073927 1.0539521 0.8090128 -1.1419551 1.671743 0.1280745 -1.2119739 -2.4293184 -0.036475964 -2.5241096 -0.9138436 -4.7616134 -0.9957957 4.5761704 -1.6388104 3.1297226 -0.5832864 -1.3589618 2.9444172 -2.4635422 -3.0467474 -1.8860605 -2.2036817 4.288759 -0.3844884 3.346503 -0.7440483 3.2289612 4.234266 2.742508 -0.9645206 -8.71175 -4.034002 4.2861133 -2.1095328 7.6189613 0.944914 1.9824126 3.4658973 4.1585245 -0.4422947 -6.365387 2.6744368 8.401072 1.5799594 2.4317706 -1.155116 4.732477 7.80236 1.6722634 -3.412463 1.3894575 5.952709 5.903348 -0.024858356 -0.99786097 4.3405786 -4.144777 -1.5465256 3.3739269 1.6707668 -12.504655 -1.0201137 -0.75848186 -2.1266074 5.75556 0.029464565 0.2959854 -5.4072084 0.19165617 1.7931968 -6.990054 -1.8922529 2.3447595 -6.585747 6.662598 2.4580104 -1.902439 -1.7160903 -1.9201179 -2.3754234 4.7305307 -4.3551536 2.7153518 -2.1042917 2.4391704 -0.49544564 2.604473 3.6932814 0.8890538 -1.7425116 -0.3462886 -0.9586612 4.7336717 -4.628826 -3.4821312 2.6985376 0.80575633 -3.5263722 7.5440536 2.1896324 -0.028832216 -2.649875 -3.4079947 0.45535204 1.2452664 -3.2924027 -2.0296786 -1.8820809 0.8244785 -4.6715465 3.4160116 3.3717372 1.0185267 4.21257 1.188764 -3.6971788 4.396569 1.7412039 2.6847682 4.542843 2.29682 4.9445343 5.027007 1.5563955 0.6073965 3.0626729 -2.0812366 -0.38497484 0.21280612 -8.50613 -3.9112751 -1.8008912 -4.887238 -2.8321972 2.7139134 -5.0934367 0.7890707 -5.579647 -1.5267329 3.4119663 0.52307874 -0.27575052 -1.5107756 -0.83906984 1.42956 0.4831406 3.0367846 -0.13754049 2.6884058 -6.8063116 -4.2537355 -0.5780984 1.3124735 -1.6050706 3.945813 -0.04370883 -0.36095762 0.6183692 5.081035 1.1536498 1.9680127 1.696593 -2.2813993 2.008665 1.4326919 -4.6736135 -0.02423213 -2.1578882 -0.9104982 -3.06573 -5.697157 3.35436 -4.783505 0.55125284 -0.8943771 -0.63838243 0.53882647 0.04809679 2.4829392 1.0387943 -0.55055064 3.1548808 3.5618553 -1.1274428 3.1393158 1.0662191 0.0012648553 -2.7711124 -3.356001 -3.2437546 -2.1968122 2.6649117 3.2610242 -2.974482 -1.992362 0.092520066 3.1093397 -1.0784138 -0.22973618 -0.57880974 4.9915376 -3.2974958 -0.015310019 -1.4579511 0.15431827 -0.3190034 -0.06636954 0.9164136	2,4,7-trihydroxypteridine is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2, 4, and 7 have been replaed by hydroxy groups. It is a member of pteridines and a heteroaryl hydroxy compound.
102502420	1.3101019 3.5893836 -3.0851035 -13.513991 -7.8749166 -1.9410268 -6.434848 6.9094596 -7.2601433 13.480996 8.707268 -6.451007 10.526402 5.1400723 4.5580635 -9.724712 8.930487 0.04827079 -15.7328 -8.81655 0.51330066 -6.9751363 -7.0861735 -14.267204 -6.684879 -2.3542707 5.2062187 23.724241 -7.0048122 -8.593895 -2.633817 -0.8870428 2.26849 3.402446 14.050351 6.20925 -1.0118192 8.131306 0.5708768 1.0908921 8.6146345 -6.6983356 1.5154842 -8.956169 -10.883118 3.5957756 -1.2553042 2.0974514 -2.4300523 7.1673446 10.480712 -5.14612 12.712061 12.623659 7.3621697 -2.9886765 -4.4143434 -2.2571597 -0.12059268 -8.685931 7.0450954 -8.844261 -0.10932632 17.169605 -4.7397943 6.323803 3.9983435 -6.010879 13.256081 -1.130977 8.117285 6.8113027 -15.438446 3.1282792 -4.880687 0.97098607 -10.187022 4.260358 6.8854747 -5.4871097 -10.2981825 0.87192684 -3.2489748 7.9254575 3.8480258 -0.15892006 0.8933541 -3.6741357 9.990218 -3.2744582 -2.4404712 7.2602987 13.673136 3.188833 -0.47806013 -1.9510952 7.0728836 -0.78414553 4.777749 -1.4757898 5.6469 -1.8341328 -10.699684 -6.2856207 -8.193283 7.5584626 -2.2431772 -2.9340596 8.775626 6.425004 -4.602299 3.1000843 -16.957138 -2.1335864 -7.028353 -6.109939 -6.9003086 4.562867 8.655949 17.282349 12.262024 2.0248926 13.951586 4.958993 2.389151 -21.53249 10.52552 11.481106 -3.290433 10.965382 8.409588 -5.4862547 -13.902256 7.8656187 12.179031 -4.200186 -2.6104047 4.945615 26.569092 11.651033 -11.039622 -0.23602633 -1.1151159 11.253068 7.826125 -33.23445 -3.9535701 4.375026 -21.517836 3.26939 -10.22338 -1.0883441 -21.586044 11.265403 7.848568 -4.0893183 6.213135 18.602419 23.282583 -9.028664 -20.164791 7.24149 -1.7763807 -14.628437 3.1745124 -0.13843751 0.34101677 15.141538 -9.113159 4.8343086 3.9973283 13.416662 -3.2496905 5.226436 -7.6818533 -4.99211 17.254997 11.419171 -8.005462 -8.521801 2.3944006 0.8977709 -9.486099 -1.1317809 14.461493 3.7430332 -11.166193 0.47786894 1.4618784 4.4168534 2.817023 18.76629 5.4134164 -6.070418 1.7603735 2.588201 11.884237 1.8349332 5.597129 7.556629 -2.0094254 0.8423506 7.7149563 6.9590554 -4.0989666 -5.9664025 4.407572 -6.5385 5.005716 0.50613683 -9.365999 7.186303 1.1432102 -14.903673 7.463697 -4.7502933 3.7906964 -4.2002687 12.66203 -2.5759826 0.16556394 16.66219 -10.455138 7.705024 -20.909758 10.912973 -5.84082 4.645365 -2.2723494 5.277024 1.0864527 2.048585 -4.4842153 -11.197985 6.4461484 2.7413857 6.4074626 -8.457975 -6.3957734 -12.600728 -2.0120091 6.392296 1.9363587 -6.896808 -4.5557427 5.7283816 -0.8022852 -0.45397323 -5.9919624 13.187345 4.8122025 -0.37127367 0.20780313 1.9723964 4.1425867 -4.5227585 10.163311 -9.065353 -4.619935 -4.7715726 -2.625914 -14.706385 -7.6124387 -2.1490264 -1.3550258 11.042784 6.8428917 4.4882274 7.0763083 -3.7030375 -9.980183 -4.020358 5.8357716 6.2153563 -1.5787647 8.493128 -0.7170869 4.8922167 6.6973157 -2.3720608 -18.87281 14.471041 -9.840738 -2.8283591 7.9768777 -1.9278225 -3.6531467 -3.8894634 15.539157 11.900911 12.474059 6.3052073 8.608326 5.456653 -1.185173 -8.591759 5.089225 6.716646 2.9657893 4.118584	Beta-heptaprene is an acyclic sesquarterpene that is 3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene carrying six methyl substituents at positions 7, 11, 15, 19, 23 and 27 (the all-E geoisomer). It has a role as a bacterial metabolite. It is a sesquarterpene and a polyene. It derives from a trans-beta-farnesene.
442668	-2.3267245 3.244175 -2.4439428 -1.9687856 0.037740175 -7.780046 -7.7797403 2.0659842 -0.25661194 0.79474336 7.3440957 -7.8465986 -1.1069796 11.697508 6.6422815 -1.3446438 5.9253244 1.3565539 -12.161431 5.466515 -2.68711 -6.013075 -2.6421993 -4.231062 -0.096263446 -1.7805578 -3.0347724 9.077311 -0.69060296 -3.3591757 2.0940125 -1.5653654 4.8711905 2.738115 2.474421 3.8952947 0.8814174 2.7342863 0.5011172 -3.5926375 -1.7877206 2.683957 0.19007483 -6.750685 4.0163474 -5.821998 8.690361 -6.5663805 1.391415 5.267212 7.156254 -2.0438795 4.9861155 4.925439 -1.8632188 2.385365 -6.843408 -4.953785 -5.1781793 -0.87786245 -0.5948429 -2.945396 -3.67592 3.807777 -1.0364134 -0.5712403 2.1865304 2.209099 -0.46785134 4.92575 1.0828575 -1.8635767 0.07003206 0.722793 -1.2706925 -3.7486265 -7.8731995 13.015475 8.601964 7.6680675 0.40968293 -4.208645 1.6855786 0.9252064 0.34456554 -1.5615268 0.5864832 -5.5139427 11.769466 -4.055784 -2.6864774 -6.436589 -0.85632616 -1.0383687 0.24886627 1.6319257 0.86639273 0.96886176 -3.1284094 -0.5220786 -1.8729078 -9.20004 -7.624491 -3.953451 6.4660172 3.6218634 0.71568584 -6.387576 3.6860888 -0.8950418 -3.214093 -1.5973976 -3.932025 -0.28591326 8.928739 -4.845461 -0.09937234 -1.1296859 3.9232233 6.9228873 4.2394586 0.3205718 -3.857528 -0.47915444 9.014771 -9.021211 6.281882 5.8907056 -4.30972 2.5967066 2.7402213 2.0869896 -8.120605 2.640418 11.231075 6.2340274 -0.9302169 -4.761955 1.4192606 8.790247 -2.9363081 -1.8257556 -1.8933057 5.7999 8.661098 -6.32251 -0.40100378 -0.33219665 -7.5632577 -0.7568855 7.841807 -3.366628 -14.126838 3.2677643 -2.4449594 1.2887417 6.2399445 -0.64495736 0.560238 -8.942961 -3.881236 0.6371763 -2.0918071 -3.9470367 9.065236 -2.7700112 11.393231 5.59543 -2.849979 -5.288205 0.60440826 1.8933313 6.542292 -2.1057072 0.7119925 -1.8977462 3.7757077 2.1294513 -4.562327 3.503363 4.1845345 -0.92049414 -9.310522 -4.0164266 3.4710965 -1.2110888 -5.8142476 4.0072784 -0.09279711 1.0893297 4.699608 -3.271047 0.6673623 0.77822876 -6.23995 -3.1027076 5.364521 -2.6785154 -1.6579163 -0.71270365 1.8012928 -7.9579782 1.9897279 4.746577 0.72018176 0.35300702 -1.0188203 -2.6604578 4.374173 2.0460725 -1.6184146 5.683603 1.1315968 -1.6490034 5.0232034 2.4382555 -0.010833047 3.5966208 -3.439555 -2.849058 3.9989138 -9.233705 -6.11069 -3.8191984 -5.2815237 -2.2896323 8.911526 -3.3386042 3.4596667 -5.182402 4.122187 8.000514 4.5930443 -1.6228206 -2.481889 -0.20423129 -4.021018 2.215256 -0.5021735 -3.4427366 -0.16602735 -8.711027 -8.010697 0.6128063 2.0740013 -3.2103865 4.9564776 0.35364679 -5.333863 0.53812945 1.92112 6.663014 5.87405 -0.5857434 -4.295369 -0.777631 3.301421 -6.4502873 0.7795898 -8.001566 -1.9965903 -6.169136 -4.580371 5.655595 -7.8964443 -0.7661707 -3.7137308 1.4967701 0.44020075 6.456976 3.3666344 -4.050002 1.196442 9.716351 11.347092 -3.1844738 4.5062957 5.1786633 0.32836545 -1.3680503 -12.03043 -6.43754 -7.199348 9.630213 5.343553 -5.851518 2.8837733 -0.8403787 8.244645 1.0739721 0.79240286 1.8172994 8.406928 -2.484842 3.0214348 -6.090287 1.0622689 -2.0511131 1.4505986 6.963142	Betavulgarin is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 2', a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7 respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a methoxyisoflavone. It derives from an isoflavone.
91850278	-3.8343167 11.407134 5.4763336 -0.18064512 0.74700534 -30.499674 3.4370973 -2.1839793 19.133463 5.748424 -2.3626404 -7.6329885 -16.88236 14.749147 8.701061 -2.611756 9.352839 -12.753357 -38.715454 17.150864 -9.288375 -23.183882 -15.86601 -6.116261 -14.973111 4.5035405 1.5451288 9.054995 3.5383253 -8.402976 3.723213 -1.7717559 4.0691023 13.18227 28.172695 -1.5972716 -7.8251543 14.91754 1.8742063 -0.5811211 -18.143019 4.9537797 -3.8717415 1.0806552 -3.6907628 -0.48321754 -1.8828366 9.6392565 -0.32357222 32.396473 9.912157 -4.800007 15.244202 -0.7583502 23.57458 1.9774799 -7.2251487 14.791289 -6.0242505 -1.5512533 5.689591 -11.198763 0.29328698 8.909605 -8.505978 -1.2071065 5.5010877 8.058832 -1.9619126 -13.217311 0.40315256 6.579967 -14.78249 7.759022 1.4058232 -10.60891 -25.417318 18.077398 -1.4789939 4.2639575 -13.936401 -10.02857 -7.1423516 4.3907595 7.5012064 -2.6936953 13.775682 2.3866389 10.50373 -5.934648 -2.2107906 -1.5050765 -1.399962 2.8570838 -2.25369 -7.6082096 11.804628 5.656443 2.1289718 -6.339861 14.4798 -2.746408 -19.973745 0.13842288 16.609983 7.835002 -0.7193337 2.5986333 1.7326078 5.5431747 -11.29502 10.360609 7.8952684 -3.6739447 22.305391 -15.07635 -6.0062175 7.2799444 16.113008 11.067563 14.483385 5.249509 -17.154589 -5.8420887 8.269757 -30.446562 24.132236 10.890942 -20.821596 11.344786 -1.3054434 4.7630715 -17.668106 23.888226 32.999763 7.6967683 8.641302 -5.589204 20.527674 21.217407 -13.206329 0.11115376 5.730618 4.5527625 31.830303 -7.766704 -12.678459 23.168945 -19.838404 3.4211822 14.245371 6.417196 -13.890857 5.6378775 -1.4242916 8.87792 27.888092 13.497776 28.19207 -7.7753954 -26.253128 3.3686981 -11.314991 0.1692502 8.129622 -2.979176 43.070866 11.33814 -15.338282 -1.3722106 12.869871 18.106073 10.557476 -2.9250917 -4.95234 2.0467057 15.747057 16.828161 -3.860406 -1.3582743 -17.971512 3.2785406 -15.355557 -0.7834202 0.6988047 -7.4402165 5.140479 -12.41085 4.7432556 -2.2232838 8.994894 8.464159 3.6332116 10.850472 2.420935 10.397703 2.0620787 1.0543213 3.0989406 3.1413288 3.2167926 -1.0484474 8.693326 20.513256 8.551441 -0.67617875 -5.342298 1.4477866 -0.40610528 12.251375 3.5203447 -3.8918846 -12.754863 -6.422791 -8.97849 12.165304 -1.1640882 1.6871867 5.768606 -10.4461775 -3.9864588 -4.2586703 1.2914523 13.908875 -5.4762845 -16.01809 -14.89116 3.1405175 8.83759 5.26131 1.3138511 3.968901 5.8612933 3.6856947 -5.1494446 1.0419806 17.184116 -1.1277165 -20.648968 -9.672295 -6.9790754 -3.319917 -2.7149975 -1.7796922 13.582511 4.7620792 2.7940142 -10.891239 -3.0056992 -5.492487 5.117302 4.819394 -11.085654 10.4546175 11.488735 13.879246 -0.20158145 -22.314556 -10.104548 7.810717 -13.34677 -7.430229 3.4361904 -0.98621964 2.7276607 -5.44152 11.01193 6.652797 14.239971 -1.2516434 1.6548536 -0.47708422 0.53220445 0.32116643 22.898027 21.025557 -1.8766422 -10.0270195 10.199621 9.488065 1.1878232 -6.139118 2.9251013 1.0218616 14.086976 -13.003992 -10.225723 -8.117731 18.878567 5.971689 3.9323025 -8.613071 26.045242 -2.628185 5.492152 -21.147585 -3.135356 -7.0136614 11.109441 4.910124	2,2'-difucosyllactose is a tetrasaccharide that is lactose in which the hydroxy groups at the 2 and 2' positions have been glycosylated by alpha-L-fucosyl groups. It derives from a 2'-fucosyllactose and an alpha-L-fucose.
11204813	7.5145965 11.579706 1.0018641 -4.8694634 -6.042077 -13.290631 -7.923969 -1.1125561 4.1963663 12.327425 13.826978 -17.410873 -9.03346 17.92445 3.9941528 -0.58409005 16.14663 -7.5474963 -24.133781 10.786336 -12.019935 -21.061834 -15.402618 -3.5833251 -16.893911 8.6027975 0.08235125 23.70999 -1.8836309 -14.709883 5.597369 2.1819909 -4.026721 13.633217 24.382746 0.64467496 -6.3839545 11.165661 -9.422652 1.471974 -14.757073 3.2557302 16.256977 -4.4571104 -7.3486705 -0.6921063 1.2753881 3.1409888 -3.9351244 16.302164 11.039072 -7.133703 9.384378 0.47968107 9.205408 12.359208 1.0143851 16.12024 -3.9245334 -3.9763215 9.903045 -17.619465 0.9016444 23.012936 -7.0655217 -5.043021 7.340626 6.1875415 1.8112108 -8.405803 -8.130965 6.367936 -15.282739 -0.52247417 4.703258 -7.6450105 -5.473916 20.146711 4.678915 8.376167 -10.072688 -5.3328056 -3.039873 13.535682 7.3773084 -11.62352 11.609201 -4.1528816 23.36689 -6.5644073 5.8704834 -5.901929 -6.033345 3.8547854 -0.8605745 9.700075 -0.18092513 7.295043 -7.9383974 -2.363978 8.440334 -12.447707 -14.800428 0.5298447 10.872204 7.65402 -12.2264595 -7.338364 -6.395175 14.237075 -14.088246 6.3266945 3.020243 -2.5461802 17.245277 -12.663984 -4.246224 0.16371047 13.061397 17.172625 8.992939 9.7223625 -13.673015 -2.6526082 13.499177 -23.59812 21.155666 10.978246 -11.340316 12.948146 5.4340105 3.626825 -18.303791 9.426599 20.39467 4.198546 6.721035 3.8745744 22.392754 11.224762 -13.794518 -0.6564839 4.10455 10.129169 11.907586 -14.359539 -12.378463 15.4756 -10.674028 0.84228325 -4.5245914 -1.2149528 -14.519123 7.6540594 8.43126 0.19223171 13.829036 12.351578 20.484186 -7.699052 -13.778849 3.478154 -12.090418 -8.22061 -13.20181 0.32829383 25.153767 4.7056684 -8.53737 -2.6173594 3.0629923 15.0241995 2.7949986 -2.1807165 -8.240646 -4.02447 5.651281 17.66929 -7.725804 -5.2284865 -11.2778845 7.429844 -15.204701 1.3650901 10.969121 -0.07535578 -2.0383139 -2.5592368 7.7862086 5.6305285 12.878922 12.428639 6.1746273 -9.010014 6.922171 6.0268655 9.060593 0.5005873 3.5487542 4.6927342 4.637208 5.892415 11.14142 16.267534 10.36584 4.3840303 4.3205676 0.042435393 2.8537636 10.046692 3.7254367 -5.2543454 -12.330788 -10.713338 0.313398 7.636106 -0.44892815 -3.9524083 5.9133058 -0.7055258 6.389069 -7.9572835 -5.97553 3.027151 -4.6399097 -16.019855 -11.732024 3.2936585 -1.04497 16.098278 -3.06697 1.0236348 4.8813434 -3.1647239 5.289988 1.9048048 11.722527 0.106129125 -9.40502 -16.827063 -9.924045 -1.2809858 -5.5225677 1.0062453 -1.9762708 0.52829295 -4.199997 5.085967 -6.764571 -5.3074956 5.895803 3.7752755 -4.3847184 8.647529 3.1703422 15.257219 8.367687 -13.090567 -1.1581054 3.2316935 -11.403205 0.8902475 -6.9072766 -1.4082534 -2.6669464 -7.013588 7.8137918 -0.49933398 14.445625 -5.7161026 0.8313811 -3.9874966 -8.411242 9.75148 19.767403 8.187351 -4.371777 -3.844086 0.16339536 -6.2722034 -13.018416 -6.3984976 1.4842596 1.3883849 8.121994 -11.453851 -20.73739 -0.98651975 20.67896 8.708089 9.520683 -4.682785 26.999638 -1.0421734 -5.72457 -25.848543 -1.5656222 -4.4912305 5.1448703 11.586356	Bacteriohopanetetrol glucosamine is a hopanoid that is bacteriohopanetetrol carrying a beta-D-glucosaminyl residue at position 35. It has a role as a bacterial metabolite. It is a hopanoid, a triol, a monosaccharide derivative and a D-glucosaminide. It derives from a bacteriohopane-32,33,34,35-tetrol.
71464513	0.20733753 2.162658 1.0426359 -3.226136 -0.5449473 -4.985037 -1.3090261 1.9969963 -1.6101035 1.9282055 3.994674 -3.1979082 0.2530048 -3.5729127 -2.0473425 -2.7275908 -2.4492092 -0.3241152 -3.7269826 1.1613312 -4.2450285 -3.0493853 -2.5658698 -3.688432 -0.5330461 1.7575217 1.7778358 1.3208553 -0.92470264 -3.5018022 -0.7116696 -3.7310948 -0.23259822 3.1070511 2.1997113 1.3085665 -1.2608113 2.3539917 1.9231958 3.8278625 -2.6438096 -1.8615797 -1.6880593 -0.7718007 -2.8477817 0.9894756 -0.05452679 0.8788321 -2.6030893 2.682805 4.3450656 0.39129072 1.8203934 1.910268 2.1407964 -0.17212659 1.6134127 -0.6519158 -2.3340766 -0.8317374 0.87972695 -0.8656303 1.8118517 0.892644 -2.5852814 2.4105484 2.5076869 0.28901684 0.6400881 0.7088281 1.2746793 2.5499306 -3.58841 -0.8996963 -3.091234 -0.13969892 -2.8642051 -0.64292294 0.103641815 4.342999 -2.7550085 -3.2899394 -2.0250378 2.1816862 2.0201907 -2.6035733 0.13790971 3.6512372 0.35036635 1.9427981 -1.3973658 1.0410581 -1.4175857 1.6538484 -3.0277658 0.78683496 0.90760267 -1.3457086 -1.51961 -0.3137059 2.7128253 0.37731043 -2.1921701 -1.7792935 -0.48918256 -2.1817012 0.47796044 -1.7237175 -0.75932825 1.437701 -1.0180788 -2.2511876 -2.571773 1.1361765 3.2385175 -0.54177237 1.5321095 0.39818344 2.231126 1.3841062 2.5520942 -1.4427724 -2.9625807 -1.3317951 0.36239755 -3.2385402 4.7803764 4.4058695 0.28373608 0.32891273 3.6809182 -0.21881822 -2.8325193 3.0419393 2.1165004 0.2571502 -0.29861933 -0.81668365 5.642471 0.16624393 -0.10397502 -1.9520268 1.1869584 3.3638585 4.6868896 -3.185377 0.2998426 3.830104 -1.9716023 0.29765925 0.83455634 1.7583029 -2.6817577 -1.1637176 1.0102034 0.43697655 3.862605 1.5512946 2.3942816 -0.74076056 -4.396737 0.154369 -0.74963 -3.0308943 2.1636207 -4.44801 4.7901053 1.7603378 -3.7744346 1.3516564 -0.3928112 2.1417322 1.5082434 -1.3293669 1.2221329 -1.5715501 4.4619055 2.207891 -1.2843366 -5.270075 2.88893 0.13105716 -2.4239311 0.5364829 1.3469598 -0.15511262 -2.2294397 0.32936716 2.1011696 2.1668215 4.1996903 4.4011207 0.3035025 -0.9140933 -4.0874343 1.1590052 1.0279504 1.3585472 1.4595095 -0.5243711 -4.271096 -0.7947184 0.62269 2.6801257 -0.5420286 -0.772133 1.9343243 1.2967073 1.2679822 2.4786448 -0.63420475 -0.26430106 -0.45328385 -0.5193427 1.6016283 0.9790324 -2.7855814 -0.5374671 2.1652086 0.78394616 0.94982374 1.5694858 -1.9653827 1.3806102 -4.7020226 -0.010506973 -1.0167772 -1.0724145 -3.334999 2.7887106 -1.1900345 2.7979434 -3.309772 -1.2053972 2.2983284 0.4640669 3.0976636 -1.2005935 -0.15088573 0.36450666 3.040388 1.1114696 -0.7028501 -1.4777143 0.83955795 -2.5443 -0.6135982 1.2320338 -1.82289 2.2858973 3.094353 1.2246252 -0.22881275 2.584787 -1.1445737 1.2620163 2.3962648 -4.9726853 2.3058746 -0.5168472 1.2710931 -2.3677428 1.1644605 -0.9185918 1.6629369 0.69120574 1.4961519 2.3486068 4.3879356 -1.1751852 -1.7604474 1.0354084 2.6400127 2.2222974 3.5779188 -0.28531307 1.216174 -0.36409757 -1.2786896 -0.5713902 -1.1739557 -1.6251558 -2.0526824 -0.97086734 3.676714 -0.66692734 0.1631816 0.57007056 1.5675912 -1.322983 6.082447 -0.34469488 2.005727 -2.6415133 0.46880603 -2.8887386 -0.55352664 0.4667811 3.3050709 1.908841	O-ureido-L-serine zwitterion is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-ureido-L-serine. It is a tautomer of an O-ureido-L-serine.
6862	-1.6856211 3.4440377 -1.4830928 -1.7957554 0.60521436 -4.837365 -3.9311528 3.142876 -3.582877 2.0647528 2.2278678 -3.532634 0.762959 3.7999477 2.6357088 -2.3238773 2.1428802 0.7482497 -5.7490773 2.6555347 -3.5381715 -1.1698614 0.49262124 -4.9147367 1.704682 -0.5031475 -0.9182815 4.2568846 -1.7710137 -3.4277425 -2.2035167 -1.5536714 2.9112983 1.6232005 -1.0507872 3.3226845 1.8178618 2.3780406 -0.212237 2.1918056 -2.8539758 2.1844525 2.5373948 -2.405034 -3.0465684 -1.1561913 4.972388 -1.6217458 -1.5496434 1.6965714 3.9402194 0.76869905 2.5203316 2.8950157 -1.8845934 -1.0779936 -2.0907533 -4.1332216 -3.269974 -0.07002732 -0.41797024 -0.17471832 -0.107088506 1.0852885 -1.9956068 2.0539205 -1.4439496 0.076921925 -0.87495536 1.8779001 -0.05617699 2.7473536 -1.1729043 0.55599004 -0.72759104 -1.0279942 -2.202326 3.3969872 3.1413987 4.646911 1.8377429 -2.765328 0.89445686 -0.17503938 -1.5470183 -0.8237755 0.7764246 -0.96977997 3.546422 -0.87068903 -0.5349866 -3.7481518 -0.04317905 1.3260533 0.69685763 0.80653983 -0.86603004 -0.21622492 -5.2594037 -0.73899066 -2.746079 -2.139207 -3.6397822 -2.468828 1.6826141 0.28956407 0.49807298 -3.5002975 1.757194 0.2613218 -1.0858881 -2.9338996 -3.8793397 -2.1107006 3.5838554 -2.666325 4.1069574 1.3431411 0.14546901 4.2462916 0.34543684 -0.5079763 -3.718132 -0.7650335 5.028329 -3.9589083 1.6638846 4.171399 0.7644292 0.63890594 4.589379 0.8549776 -4.677554 0.859188 4.011506 2.1586633 -2.3962717 -3.8322241 1.3406458 3.0624847 -1.8486619 0.3169484 -0.38595116 3.6330683 6.992173 -4.5831947 -1.0203123 0.6138329 -4.551061 1.7625468 6.8026533 -4.503242 -8.601416 1.3574457 -1.5430987 0.38629088 2.7132485 0.16811834 1.6472511 -5.2009206 -1.9968476 -0.8979472 -2.61578 -2.6885338 2.9987824 -2.127773 7.152177 2.5182326 -2.1875453 -1.7362486 -0.49199829 -0.8535923 4.86234 -0.110504955 2.6103592 -2.4532695 3.943434 -0.08350326 -4.525883 -1.3249851 7.145504 -1.0018507 -3.872568 -0.3524074 3.6196954 1.1995966 -5.5646334 1.3872551 -2.0611138 0.30140275 6.252201 -1.2998526 -0.24648328 -2.1340082 -4.1353574 -1.1170678 2.8572166 0.8509948 -1.0806193 -1.4423825 -0.6411893 -6.8598757 1.2617373 2.150674 0.040134195 0.73597646 1.3952768 -1.3669926 5.1020856 2.6005151 -0.3962726 5.233135 1.1033854 0.42099994 4.3576555 0.51289713 -3.6282222 0.78658926 0.84434444 -2.700245 1.1236476 -4.036416 -4.6587114 -1.1966902 -5.6608953 1.0536175 3.8611245 0.043052033 0.19793242 -1.8973452 1.8846437 5.67017 0.79751194 -1.3809729 -2.0938866 -0.2014313 -0.85074735 0.2530699 0.4871242 -0.6541531 0.45112875 -3.195737 -2.5587027 0.37747872 -0.5362375 -2.6404867 2.252554 -0.057972375 -4.0347733 1.7165173 2.3232267 3.7013009 1.5178298 -1.4476988 -3.0663054 -0.10277946 3.602327 -2.6700072 -0.033451796 -5.3064384 -0.8588033 -3.0204694 -3.701205 2.6324737 -4.4476967 -1.0382268 -1.4644245 -0.013627142 0.4091023 2.5522811 1.1538318 -0.5137263 2.1801257 6.5405555 6.659044 -2.3912172 1.2258477 3.314094 -1.2229674 -1.1502831 -5.094671 -4.9795766 -2.6361923 4.0102663 1.957351 -2.352994 4.105639 -0.6282598 3.9617772 -0.7624079 3.101395 0.5686086 4.1856465 -2.0861938 1.1005284 -2.4385824 1.3210574 0.4377259 1.8493588 3.563675	1-naphthylacetic acid is a naphthylacetic acid substituted by a carboxymethyl group at position 1. It has a role as a synthetic auxin.
122368872	5.266651 13.036948 1.1611199 -9.756177 -3.3175354 -11.889803 -8.5705 3.516785 -15.061607 10.086507 17.314932 -10.639689 7.6923423 2.6397824 2.7412536 -8.171758 6.685731 5.5591917 -20.491423 8.481305 -4.8797135 -6.7578826 -3.054788 -12.99013 -8.575887 7.2709756 8.30373 14.643424 -7.8117337 -12.201355 -1.8572764 -6.5877275 -4.266754 9.726358 17.62747 11.982855 0.07267456 9.973348 2.0215907 9.784821 0.44932827 -7.844725 -1.479423 0.42977962 -13.244707 5.7617292 0.3183093 1.9758579 -6.329072 4.4448953 12.236753 8.579214 6.4702406 9.21076 2.624077 -4.829606 -0.6170529 2.5269518 1.6075648 -8.475571 0.22762841 -11.656047 2.1678967 14.698206 -1.3051459 2.9272904 5.963805 1.7118754 4.142867 -10.781289 9.783983 2.5967762 -8.749342 -0.06054473 -3.6769476 3.569498 -8.10749 8.009716 4.076255 7.0218196 -7.4850235 -0.39674562 1.7754116 15.910513 4.6312947 -3.9082088 -5.1346307 0.33402616 12.451858 -7.2536707 2.499974 2.7689776 8.814371 0.9710666 -2.9308963 2.0915084 -1.738723 -0.55476713 -3.451397 3.7624059 7.2744927 1.5829465 -8.006977 -4.1132655 -6.7715936 4.3665066 -4.56259 3.5210671 3.3299744 8.256045 -6.83176 -3.65908 -16.473772 -7.524215 -2.2020185 0.7071899 -9.181918 11.521755 6.9063487 13.469863 14.375043 -1.2865791 3.3571925 2.0749092 11.67747 -21.617449 15.04022 16.87602 -7.483686 10.641727 13.939889 -5.0061626 -6.988313 5.1704855 12.307448 -8.545483 0.68962103 -0.12699349 19.39323 5.480104 -1.6362169 -0.7116195 7.0065765 9.240948 14.235589 -20.872915 -6.090224 12.324815 -10.20555 -2.4161196 -1.2241831 -3.810326 -13.881079 5.265274 0.5944629 -1.1314894 0.72020376 12.4769745 17.229834 -5.292951 -15.850837 9.216474 -0.51615286 -7.7530165 11.045911 -3.0766606 8.916628 13.295868 -4.2043777 5.2743444 -4.4666405 11.193521 1.016959 4.0215015 -2.1450698 3.6531317 20.358337 6.5556364 -8.943767 -8.647877 5.19112 0.8404642 -10.715296 0.2578472 10.510554 5.650922 -8.358763 -3.5792842 5.6426706 8.5673895 7.5170026 14.384573 3.7855074 -7.550093 3.5561023 9.106158 10.851698 4.0729904 8.867747 0.4576983 0.3645613 2.012308 2.3334723 0.086905286 3.2756362 -5.7339334 3.2268183 -7.2036014 8.323164 -3.3369958 0.06581197 6.1635456 9.581123 -8.318291 8.57862 -2.554051 -1.3871908 -8.508804 8.593321 -3.6095243 -3.5314877 13.990381 -7.7334213 6.1645994 -20.263363 6.6866527 -10.965122 0.16143979 -8.137723 8.804065 5.8786917 4.772547 -2.4773338 -7.6265764 5.6969757 -1.2542713 9.052403 -5.6634226 -9.735108 -11.703838 -2.5000062 -1.8329594 0.9415171 -5.5095196 0.4317221 4.319388 -4.730944 -1.4104078 -8.125802 13.060904 14.117325 5.0939646 -0.97242844 4.1425505 2.4605858 -7.058692 15.6994295 -2.616933 -10.045754 -7.0022583 7.357253 -10.4684105 -6.290882 -5.0167627 1.8829336 4.70403 15.628879 -0.7428355 13.574713 -4.6547365 -6.737557 -1.5664139 2.171327 4.910711 2.7443454 13.009514 -1.3705889 4.477784 5.991288 -6.360933 -11.694888 9.6932125 -3.5827065 5.2573733 11.637451 8.434403 0.63362855 -1.7647415 11.650448 7.371455 12.002155 0.9300801 6.9801316 -3.8253975 2.0091636 -3.7978477 0.98254716 4.4091053 5.9959235 3.3099308	(13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a docosanoid, an organic sulfide, a secondary alcohol, a dicarboxylic acid and a dipeptide. It is a conjugate acid of a (13R)-glycinylcystein-S-yl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).
71768071	-0.44855404 7.980679 -7.0766344 1.125765 -1.7338362 -6.815572 -11.363131 1.9511106 0.10090849 9.614497 0.72875404 -3.9286854 2.3269207 19.041555 7.586319 -0.3367793 9.201125 1.7393014 -13.598312 8.784193 -8.24932 -12.535562 -6.3442616 -4.029912 -3.190243 2.4524894 -1.4887242 12.188083 -1.5313225 -8.347645 -1.7305881 -4.2460895 2.2900019 7.08637 8.345393 2.1597824 1.698497 5.979596 -7.1371045 -0.57522565 -1.6086036 5.247836 11.585473 -6.875637 -1.7720116 -9.514774 6.169715 -1.3182766 -0.7957567 7.768103 11.293392 -5.972601 9.86014 1.2666891 0.74537885 0.49567935 -3.5999684 -3.2960036 -5.3173814 0.5516629 4.355748 -1.8160375 -4.3178673 7.8096094 -3.368754 -0.26204434 -1.725261 9.928646 -0.08347686 -2.8181176 -3.8296003 7.5905905 -7.4745326 -5.203063 2.8934608 -5.2178855 -4.9520965 10.17462 8.906921 11.849941 1.7330478 -1.7612518 6.616454 7.281151 -1.3644582 -4.3390584 8.687638 -7.9488935 13.69367 -6.097734 -0.41972068 -0.49872774 -0.3038584 1.7753124 -3.519681 6.4013157 -1.5393205 4.4428144 -10.1590605 -4.595387 -3.9267797 -10.797037 -11.31609 -1.6630722 14.370598 0.5484149 3.8349438 -12.342282 -3.049125 4.861415 -4.8209434 -5.088001 -5.2391706 -3.021845 12.719132 -7.798988 8.092051 -0.59329534 6.6553926 8.671046 4.735228 -1.5918341 -9.179524 -3.2309818 15.466239 -16.0071 13.824232 3.126071 -0.23023817 11.847145 12.86042 2.4791813 -13.642345 4.8111634 16.83977 6.6842594 1.899879 -2.37298 5.5852423 16.437729 -4.1591797 -1.3802779 -2.694089 6.3227572 10.994788 -5.4465494 -2.9650059 3.1725392 -12.707193 2.9148738 4.740473 -5.0671196 -21.852636 3.173651 -0.611944 -4.8717446 11.561932 2.0933456 4.40044 -12.438482 -3.5485299 3.2465932 -8.664148 -5.1689467 2.6329992 -4.7669597 9.737793 5.4473543 -10.500306 -6.3900046 -1.8281553 5.3210373 6.7552342 -0.2357656 1.9484386 -7.985486 0.36562502 6.8447776 -2.6293056 3.3052304 7.3539977 3.6226075 -6.9654446 -5.1432276 8.225584 -8.462616 -12.820582 8.489344 0.5430188 1.3630797 12.601652 2.2186682 -0.25582558 -2.2945383 -4.145806 -0.86945224 7.494879 -1.1942359 -0.8362376 2.6117308 3.5888956 -15.106466 6.4959536 8.079922 0.23445532 4.652575 4.8728957 -6.1799316 7.186095 7.1069264 1.0578766 10.119083 2.5485818 -3.384741 5.586369 2.2583477 -4.1237755 2.7295685 -3.3479812 -8.964326 5.049321 -13.491355 -5.1168213 -2.287808 -9.8898945 -8.306905 1.4759443 -3.269626 3.020208 -4.478426 2.8610008 8.596713 8.058131 -6.001563 -1.1976926 0.26558745 3.0963705 -0.52441376 1.1311082 -6.510901 -2.3445954 -6.8128734 -7.7407293 1.3633001 -4.082922 -6.613037 3.2906225 1.9144423 -5.28139 -4.478031 5.0513635 7.8353033 -1.1175089 2.5098603 -2.0985594 5.064793 9.781498 -10.397827 2.1292894 -3.6647496 -9.266141 0.111243 -14.411087 0.13395922 -14.104639 -4.2418556 1.0341659 -2.2395527 1.3386452 4.3252225 3.2687092 -2.2769969 -4.089877 10.705205 8.878299 -10.300991 5.6724596 6.592727 -0.39027205 -6.0104623 -12.614407 -8.464567 -6.7819486 9.162588 5.937064 -10.70431 -4.269337 2.2676353 8.006237 2.4874222 -2.7068272 -0.9428246 15.780178 -0.67827713 -2.290841 -10.627428 7.387622 -3.882879 -3.1137757 9.053431	Prochaetoglobosin I is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
90728	-1.1508198 1.5554376 -1.0145509 -1.186964 -3.333419 -2.70026 -0.8290339 0.022672474 -0.7703829 0.98459125 2.7427566 -1.7831489 0.89878625 1.0672102 0.06405619 -0.99871737 0.82874733 -0.48801112 -4.2078958 0.8718679 -0.90023255 -1.4887714 -0.590388 -0.96830004 -2.312561 -1.6724004 0.4505514 3.508495 -0.34737936 -2.2020845 0.32044855 -1.566029 -1.0321859 1.6993375 3.3657188 2.2215583 0.17064972 0.6955622 0.8304537 0.5887734 -0.006597072 0.63420457 -0.49502215 -2.0074809 -2.1214898 0.14511727 1.1451471 -0.15166551 -0.20426264 2.042995 2.992618 -0.16751817 0.6897777 0.9159763 1.2793037 0.08158891 -0.35027725 -0.76068026 -0.7493549 -0.913482 -0.35630658 -0.8422997 0.8142452 2.7045546 -2.261154 2.1533542 2.2611148 0.68572855 1.385227 -1.2183263 0.7856909 2.6749914 -2.537355 0.3651046 -0.9659605 -0.33671704 -2.9515352 1.4125329 0.98103887 2.5587077 -2.2950141 -0.7564549 -0.57810897 1.8860953 0.8126527 -1.7058878 -0.05921775 -0.5838465 2.8209758 -1.052479 -0.74846375 -0.28304 0.42400035 1.2890335 -0.9462503 0.87824905 1.6375403 -0.35170975 -0.5382662 -0.8319069 1.5514339 -0.8360143 -1.3762639 -1.1132948 -1.0600834 -0.3078345 -1.3363378 -0.7838752 -0.16809995 0.9979602 -1.5029896 -1.5129156 -2.315334 -0.09563787 0.6052212 0.16461724 -0.3658866 2.0324397 0.57078934 1.7140146 0.22517166 0.5656705 0.66427886 -0.44795012 0.26595676 -3.4212885 3.3157606 3.0407681 -0.35553753 0.8924886 2.3817997 -0.0707058 -3.237734 1.4597347 1.3884232 -0.35036176 0.15977865 0.23129137 3.8339097 1.6970311 -0.7303853 -0.5763972 -1.4095318 1.1731849 2.354249 -4.150644 -0.8568951 1.834819 -0.8717346 -0.94256675 -0.1362922 -0.571137 -3.2188127 0.91905254 1.4179904 -0.39874202 0.91258323 0.94082326 2.2122407 -1.5427772 -2.321798 1.4829882 0.1612145 -2.022317 0.1591646 -0.94402796 2.6030276 2.2710977 -2.3359993 0.4470777 0.4002102 3.20743 0.0656006 1.3210695 -0.9965234 -0.81856287 2.4797232 2.2647862 -1.7838081 -2.9784918 0.4133633 -0.10123729 -2.3380938 0.8362638 0.21030174 0.39852998 -2.1223931 1.2742395 0.57458085 0.6835587 1.6729808 3.196833 1.9581326 -1.0016713 1.005089 -0.42086047 2.3521092 0.5936042 0.65784246 0.6976248 -1.106396 0.1533937 0.9097445 1.8689646 0.47359866 0.47536558 0.9737282 0.40443033 1.6542857 0.9494335 -0.18894023 -0.68411964 0.13248357 -1.1009699 0.070622705 0.413732 0.09687849 -0.014419071 1.390586 0.9133392 -0.6338373 1.2355555 -1.5023851 0.9048768 -1.8125272 1.3740981 -0.9035704 0.9586676 -1.5732304 1.7317374 1.1325533 1.9899087 -0.7967842 -0.87091625 1.9691886 0.1226735 0.49057215 -0.8643032 -1.7144161 -1.1404326 -0.78840464 0.9017911 0.4841688 -0.38577592 -0.15931162 -0.23567829 -0.3600505 0.53185153 -1.6041342 0.43883914 1.1249503 0.29063618 0.62731457 1.0407407 0.22334711 -0.30812544 0.6774915 -0.4032362 0.4030805 0.8889379 0.2936116 -0.6795275 -0.6866994 -0.824464 -0.765309 1.1593096 0.8050486 0.7752348 1.545421 -0.60762167 -0.5113253 -1.6123987 -0.33474985 1.6423528 1.3685968 0.27037382 0.48813927 0.23407474 0.7371669 -0.50864244 -2.9425292 0.86386454 -1.2803259 1.6380184 1.8537849 -0.012399912 -0.44117516 -0.52060974 1.2289429 1.0821952 2.0326204 -0.05291154 2.16823 -2.319972 -0.2666309 -2.5460167 -1.1036538 -0.3558381 0.5004494 0.36291692	2-acetoxypropanal is an aldehyde that is propanal substituted by an acetoxy group at position 2. It has a role as a metabolite. It is an aldehyde and an acetate ester.
91828250	-16.566782 38.510075 19.618078 -9.445374 -5.2580767 -101.03321 10.636508 -2.0991297 54.84254 24.218727 5.7022543 -24.507435 -44.604195 22.58699 22.725756 -11.161381 28.417494 -44.040924 -117.03113 60.076977 -31.581081 -84.21058 -60.24567 -29.087305 -40.11889 12.272475 21.343435 36.066647 5.8249526 -36.601788 15.573235 -19.501123 11.052268 48.46012 81.02867 7.2799006 -27.69664 55.39395 8.890686 3.1701603 -54.04038 27.026886 -2.396129 2.3470204 -19.474203 -1.212929 -5.677439 39.799305 -14.047717 104.31726 43.195244 -15.565795 51.723778 16.474903 74.43513 3.2401633 -14.171436 58.53603 -18.748348 -15.262336 29.459002 -39.750454 11.193996 37.872635 -36.585808 -0.30720437 32.609104 17.33794 -0.3424221 -33.87901 3.9463873 24.661911 -61.599766 17.661514 -3.0876231 -30.561037 -86.33272 54.51968 1.6569285 16.967476 -55.483112 -40.04739 -27.82782 18.733873 34.439426 -20.492573 43.69598 17.180347 48.405914 -12.282013 -5.759881 -0.847809 -2.0194817 26.32341 -12.00984 -12.343671 44.94513 10.446851 -7.3216143 -20.402666 53.57854 -6.317062 -72.44255 -10.234262 42.095806 15.311884 -16.826777 7.258491 6.389859 34.859715 -38.88908 25.313581 10.933163 -8.097814 76.25466 -48.38346 -23.606924 32.452213 52.77414 42.84337 41.20239 20.120405 -58.028675 -18.844128 41.8956 -94.95141 83.34373 50.06303 -60.22037 43.584282 2.1758194 30.038145 -76.63751 88.61168 109.03993 16.002394 19.23906 -16.313274 94.99042 68.83462 -40.242218 -4.837143 15.410055 29.553205 111.882034 -54.2925 -37.836823 85.78403 -60.263535 8.773983 33.768543 25.867834 -55.577232 23.251417 9.188359 26.20902 96.07031 56.50296 103.056244 -23.575085 -96.80995 -1.7325833 -49.83496 -4.6377244 26.836718 -16.354084 140.06593 39.053787 -63.389664 3.3274558 39.033607 56.566082 46.99003 -13.01414 -20.056381 1.3578104 83.27194 77.412766 -21.939596 -16.839895 -50.573814 7.0231004 -53.83292 10.585676 9.1935625 -11.450178 8.800784 -33.986317 24.457628 -0.61559665 39.75865 29.818884 17.404749 27.508984 7.299657 37.63136 19.213959 7.7161508 14.826738 11.091023 -0.0025302544 -4.7284117 29.255621 69.307816 27.955357 -6.887502 -2.5408595 -0.41619724 -0.30092925 39.32771 15.906501 -14.246231 -35.505222 -17.263737 -19.135134 43.918396 -17.444237 -4.2164397 30.327244 -24.256958 -7.43922 4.9640336 -10.681732 53.560177 -32.445526 -43.527008 -48.398468 27.56425 13.183183 35.01135 0.455321 15.372303 7.520936 1.880641 -3.614045 5.4170876 49.457516 -2.3316493 -76.442154 -38.777615 -8.288804 -0.85939324 -1.20066 -16.89933 43.394047 6.3843713 4.881215 -33.524513 -18.935625 -7.1587124 25.06344 18.253735 -29.586525 30.474932 26.820566 36.776237 5.3280134 -70.52851 -28.595499 17.960026 -32.0806 -37.66145 12.302147 -7.9121623 11.073541 -20.164375 35.993076 31.414726 57.55512 -20.312897 8.138503 5.0498743 3.139203 8.870994 78.90974 70.34004 -13.817741 -34.448795 34.755802 33.620846 -3.8506298 -6.1043005 15.459588 4.9594536 52.349422 -45.695602 -30.272942 -13.008835 62.04522 13.370315 38.030693 -40.281303 94.54905 -14.85417 17.938705 -87.42831 -17.479101 -19.875828 47.3633 25.243694	Beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-[alpha-Neup5Ac-(2->3)-beta-DGalp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an Nacetyl-beta-D-glucosaminyl residue, together with two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units linked (1->3) and (1->6). It is an amino oligosaccharide and a glucosamine oligosaccharide.
16755646	0.41621786 0.53840864 2.480297 -3.24593 0.06406689 -3.7005444 -0.62926745 2.3519516 -1.3763219 1.9764072 3.8385158 -3.2271266 -0.28689423 -2.1096728 -1.8413858 -2.1657622 -3.816774 0.9698148 -1.2817817 -0.29301748 -4.860278 -2.6958284 -3.7264473 -3.808392 -0.087065965 2.9546592 1.111245 0.99990654 -0.92297655 -2.0115964 -0.5409125 -4.4526978 -0.55046755 1.5932417 2.4273272 1.048523 -0.7777196 2.6459796 0.91572934 3.2567804 -1.6630889 -5.4040737 -0.75787055 -0.10245099 -2.524529 1.6651856 0.51999784 1.3664513 -2.1348014 2.803677 4.6199183 -0.34918773 2.594846 1.8109441 1.8540576 -1.7959396 1.9167131 -0.85145736 -1.4270142 0.4233933 0.36960045 -1.4722766 1.1440856 1.8025136 -0.613051 1.6458958 0.5119336 -1.0681422 1.4557203 -0.58498716 0.22960548 1.4484446 -1.668534 -0.47370142 -2.4274845 0.248041 -1.8991789 0.23563346 -0.62449145 2.718121 -2.4586263 -2.3186538 -0.03752751 1.4331095 1.0012376 -2.0431333 2.4374354 3.2237513 0.45387223 2.5756128 0.22539075 1.9058964 -0.44549942 -0.35859126 -3.0871978 0.5370172 0.09960011 0.092192546 -0.88555497 -0.15309197 1.1768112 1.6246526 -1.982813 -1.8431438 -1.3511513 -0.43479133 0.7340194 -1.3992727 0.6138271 1.5012323 -1.674834 -1.5956967 -1.6925119 1.3669227 3.1081443 -0.49920815 1.0051272 -0.6568975 3.0791628 1.2650126 4.083714 -0.22219574 -3.5323145 -1.1913882 -0.07865603 -3.5210087 3.1978755 4.044038 0.46505904 -0.2828253 3.519956 -0.23236945 -1.6388081 0.8783944 0.96608067 0.4383274 1.5203657 -0.54766893 5.114647 -1.191218 -1.0333757 -0.22663274 2.3327289 4.106743 3.4974344 -2.5291088 1.2525246 3.0436847 -1.4188643 1.1226879 0.3566496 2.143983 -3.726289 -1.4169897 0.99829054 0.5654389 3.5040507 1.7828354 2.4400673 0.9340691 -3.1160398 1.524115 -0.67106175 -3.1490278 1.5984132 -3.6614838 2.0655134 1.2701306 -3.520211 3.388168 0.92103285 2.8873436 -0.44009906 -1.4886261 0.903184 -1.6109322 4.114464 1.4999486 -1.8262324 -5.8665547 3.2048519 1.2324356 -1.4800516 0.29263914 1.1569091 -0.5219121 -1.6893525 0.49036255 2.378149 3.0778508 2.8709602 5.943692 -1.4942759 -0.75881493 -4.3325806 1.3317243 -0.8894209 1.8775879 1.8681257 0.6101786 -3.9821396 0.30507025 1.1079047 1.9536934 -0.24203694 -1.2235633 1.3638763 0.6676618 1.004086 2.2656884 -1.5188528 -0.55595696 -0.34765604 -1.4148797 -0.022923723 -0.3036314 -2.7347631 -0.6871576 2.1160538 -0.30426925 0.37603173 2.364188 -1.0995075 1.0997732 -4.4940896 -0.890149 -1.4247792 -0.68372715 -3.1182637 2.914321 -1.466777 2.1689034 -2.1819305 -0.8408581 2.6771967 -1.0051244 3.2865784 -0.36344004 0.5003227 2.1003118 2.292154 0.53559524 -0.53358394 -1.3483708 1.3900937 -1.7019717 -1.8899602 1.689606 -3.274641 2.4919186 2.560318 0.93204737 0.2330089 2.3749585 -0.18117392 -0.39444906 1.7433563 -5.307275 1.7140594 -0.32119995 1.3306217 -1.0116086 1.2949884 -0.9701403 1.6872457 1.1907246 1.415525 0.07490966 4.626141 -0.071685195 -1.8112576 0.8762873 1.6570197 1.7156172 3.5203748 -0.3904768 1.368443 -0.47821593 -1.6916504 -1.4816722 -0.8508212 -1.1060069 -3.329524 -1.2200532 3.9614294 -0.22825025 -0.73190594 0.45821607 2.2398438 0.51956475 5.003717 1.355617 1.6231682 -2.2604156 -0.08375794 -3.320781 -0.52503824 -0.45029157 3.027062 1.0259745	Ornithinium(1+) is an alpha-amino-acid cation. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ornithinium(2+). It is a conjugate acid of an ornithine.
1292	-1.5759234 3.7718704 -0.9143182 -1.688878 -0.57694054 -4.727461 -2.9936254 1.32283 -3.3020494 1.1111128 2.5622008 -2.704183 0.0744212 1.5174518 1.2417951 -0.61919236 -0.024369568 0.018136099 -4.6948795 2.6447356 -2.9406443 -1.5264128 0.09695271 -3.3596647 -0.49976963 -0.40371558 -0.27905458 2.2912757 -0.8583211 -3.136605 -1.1178374 -1.6927094 1.0659391 1.663832 -0.13502409 3.09594 1.1826342 1.4508148 -0.6316525 2.0074012 -2.9247687 1.9991564 1.2663217 -1.0340213 -2.6481988 -0.7453897 2.9435909 -0.561165 -1.4615511 1.7948732 3.6742527 1.2604055 0.41257453 0.67873126 -0.69915104 -0.2184379 -0.58501005 -0.89861697 -1.6995133 -0.22046992 -0.5576857 -0.95144296 1.1255327 2.0959604 -1.2413954 2.0760584 0.06449047 -0.5285204 -0.72991896 1.324384 0.2561914 3.62028 -1.5700291 0.4521966 -1.3638743 -0.7115425 -1.9122753 2.3410602 1.0940522 3.5416641 0.20572305 -2.0319545 0.84506786 0.57547283 -0.917189 -2.590031 0.85089195 -0.5000872 3.647399 0.62177 -0.46040976 -4.1104164 -0.48314577 2.0577936 0.32818702 1.5443912 -0.6958905 -0.4068119 -4.536435 -0.6476516 -0.41970542 -0.98697585 -2.562091 -2.7674618 1.5472262 -0.021806017 -1.5165089 -0.77427834 0.17871186 -0.009459127 -0.42782983 -3.901126 -2.7014334 -1.0394644 2.268511 -2.0022557 1.7558682 1.8194258 0.08225398 2.13556 -0.44167733 0.089266084 -3.1114132 -0.9789108 3.2708223 -2.4558604 1.9812801 3.9515967 -0.3241353 -0.7424601 2.7331486 1.26681 -4.061557 1.127937 3.0062752 0.99965066 -2.2949243 -3.009914 1.8032271 0.44082513 -1.5478365 0.4256178 0.22995359 2.3978143 6.7117386 -4.0750055 -0.6220908 0.664715 -2.1660798 1.5076797 4.0922875 -3.444385 -6.04483 1.4262238 0.2972712 0.625429 2.6272404 0.13239455 1.0888215 -3.69729 -1.225396 -0.30645508 -1.1336 -1.759287 1.1951059 -1.43538 6.622532 1.52302 -1.3644176 -1.5953602 -0.874356 -0.0744471 3.2484794 0.04340838 1.2772242 -1.8102081 4.2120557 0.98455894 -4.176363 -2.1254883 3.7895327 -1.0965112 -4.132549 0.41225144 2.3861883 1.537683 -3.6204574 1.0146537 -0.22787797 0.2934075 3.882959 -0.06443198 0.6073698 -2.5177042 -2.427525 -0.62864816 2.9117856 1.0009056 -0.58644205 -0.7538159 -0.7912931 -3.1916418 1.1529207 1.9237823 0.82667464 -0.32599056 1.2285486 -0.9161785 3.4831297 1.8746411 1.2416071 2.5691783 0.16150934 1.0944245 2.7345667 0.62018794 -3.101214 1.1051549 1.2775756 -1.8889196 0.9650289 -2.1917768 -2.6401439 -0.6390997 -5.042876 0.37800375 1.5778651 0.97161674 -1.1811101 0.23157197 1.5120535 4.6968207 0.103671834 -0.4139713 -0.7094584 -0.6555579 -1.4541188 0.08656321 -0.7631467 -1.1916986 -0.40482157 -1.5647956 -1.322596 0.32328847 0.38523018 -2.0377877 0.0048186854 -0.50289154 -3.236509 1.3384231 2.0046487 3.8021698 0.71294653 0.2938379 -2.3313944 0.053368177 2.4204385 -1.8463424 0.37738413 -1.5190046 -0.9106522 -1.7151068 -2.2167907 0.7046086 -2.625093 -0.7590725 0.06494257 0.23297405 1.373997 0.54159844 1.1662258 -0.8914521 0.11329502 3.7581055 5.502048 -0.9633085 0.38975167 1.1990669 -0.7834131 -0.58001214 -3.6955984 -3.1231556 -1.5716755 3.3492296 2.71023 -1.1546184 2.241942 0.042260155 2.5381122 -0.13601777 2.4645662 -0.53557867 3.5380518 -2.6319141 -0.04625675 -2.9791756 -0.22909302 -0.09048243 1.6606088 2.1795845	Mandelic acid is a 2-hydroxy monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxyl groups. It has a role as an antibacterial agent and a human xenobiotic metabolite. It is a 2-hydroxy monocarboxylic acid and a member of benzenes. It derives from an acetic acid. It is a conjugate acid of a mandelate.
83952	-2.9689817 6.9509034 -3.7122426 -1.011562 -6.926407 -14.501436 0.72333884 -3.4929838 9.850951 11.36598 6.404691 -6.0932684 -12.258278 18.37723 8.234122 0.74961424 16.863182 -8.989443 -34.40684 13.289954 -7.425885 -26.740269 -13.896206 1.9640499 -12.913744 5.935967 -2.9627538 15.482247 4.6131973 -16.087267 9.006277 -3.8967028 -4.3393993 16.059603 28.445868 -4.3691783 -10.408516 17.423513 -8.916046 -5.8664865 -14.374162 12.629795 5.950297 -10.099179 -1.778649 -7.7336335 -2.2378855 2.1066887 2.4174123 22.77317 10.496723 -13.896236 15.112989 -1.9708875 15.387122 11.134363 -9.596245 14.396862 -9.6528635 -0.7452636 6.5470953 -6.209804 -1.4803774 26.66502 -9.268964 -5.268718 9.11993 11.056714 1.8741329 -10.828318 -10.616007 2.845458 -22.470512 3.9001997 5.512908 -7.2728987 -16.845083 18.439001 4.7560005 11.397705 -14.405879 -0.4169383 -2.2279754 11.372167 7.1320868 -8.306224 10.195083 -7.754233 17.697218 -8.251566 -1.1253264 5.2579618 -5.058793 1.4585019 -8.243685 5.030784 4.1771655 8.297041 7.32474 -8.767931 12.761424 -14.710309 -13.854779 3.7811115 15.743785 11.235485 -2.600736 -12.519023 -7.7650223 11.77494 -14.404256 6.933261 0.5527888 -7.323262 22.039568 -12.612526 1.3506936 6.049393 11.282033 9.727244 7.41137 7.884774 -10.210118 -0.32211107 14.632069 -31.56561 25.280392 5.957721 -14.670562 15.546558 5.1621356 2.0617023 -24.112885 21.371489 29.074741 7.424491 9.392309 0.122431874 18.14156 20.271896 -9.723325 -1.231222 -5.8123555 0.1538248 14.399555 -6.8758907 -11.296079 18.059235 -18.024254 -0.7114653 1.9365771 3.8450105 -18.836082 7.9276633 -1.377929 -1.9609444 20.73361 7.683675 19.121584 -14.547004 -18.9759 1.9004164 -11.499154 0.5614845 0.45738813 -0.602452 34.245594 18.142073 -21.381498 -3.8816023 12.655492 21.396938 5.66944 4.532431 -9.305632 -6.2740326 8.018424 16.092173 -4.798369 0.0070693046 -16.156761 2.9164789 -16.311583 -0.8018555 3.3178797 -9.672597 -6.3610544 1.2223479 4.6234264 -1.3995998 7.394938 8.502272 3.2721345 5.5023894 11.416098 -0.20653403 7.591407 -1.6932039 3.3001719 9.90441 6.038356 -0.18013068 7.3786225 19.924385 8.243789 1.4722372 1.5304303 2.0348885 0.33617413 8.945878 2.3912206 -4.2653356 -4.9821415 -12.630327 -1.7568654 10.002166 4.8457904 3.8451355 -0.82107663 -2.359875 -1.3013463 -10.711597 -0.35874516 8.559589 -7.61944 -14.475142 -13.389984 2.9145324 4.7276316 5.650685 5.0101476 3.4401112 4.187361 -0.27058035 -3.6399198 3.1734238 7.267345 -2.9828317 -16.73541 -14.219113 -6.2577014 0.14115994 -5.4464364 1.6061517 1.7045162 -0.94117844 1.1339073 -2.2021427 -3.595272 -13.704492 7.7743187 0.09969887 -7.8939734 14.350191 7.7093143 11.825665 5.1008706 -15.604345 -2.0701132 6.7899194 -14.838999 0.08722505 -7.975806 -5.403599 -2.1690664 -2.6100354 7.2725143 1.2636688 13.78222 0.6435556 2.72114 -10.625297 -0.36848444 3.1237388 14.27499 3.4025152 -2.315501 -0.9043558 3.6313922 0.6235519 -13.567026 -8.438684 -0.9320167 12.190287 5.0289845 -13.455706 -10.992111 -5.2033997 18.113304 7.911999 1.9337692 -15.203767 27.112917 -1.0666173 -4.783997 -25.714027 0.31294847 -6.253491 4.905737 10.5042305	(9S)-erythromycyclamine is a macrolide antibiotic that is erythromycin A in which the ketone group has been converted into the corresponding imine and then reduced to give the corresponding amino compound (the 9S diastereoisomer).
5281294	-0.6696692 3.4961665 -1.6638469 -4.497086 0.9715343 -8.513255 -4.3114543 2.9433932 -1.9942484 2.3169262 9.937039 -7.679615 3.8608162 7.7722425 6.984247 0.44283706 5.6241307 1.073761 -11.356654 4.893317 -3.4298277 -6.4258533 2.1397107 -7.544591 1.8073692 -1.6452483 2.936718 10.259573 -3.514082 -2.5383184 -1.1743318 -2.2176125 3.5909123 3.7978609 2.2295117 4.195726 3.2685044 2.115777 1.3964565 0.026546441 -1.472363 0.9533597 -0.13427614 -6.688672 0.8776771 -0.9846812 7.2351727 -3.787387 0.6881372 6.0795436 6.4142165 1.8107708 1.4293545 3.4050126 -2.6153255 1.7098293 -7.811102 -2.3678977 -1.4589739 -1.4967682 -2.6873555 -1.8677156 -1.084105 1.4064525 -1.38883 -0.08704503 1.3214891 2.0665903 -0.99936026 3.3304126 4.307779 -1.2525762 -2.0138545 1.1535183 -3.5786428 -5.0993915 -7.764559 8.389409 8.661719 7.6898103 1.0927222 -4.8045588 -0.7797216 -0.22991362 0.09995316 -2.1929047 -3.1150558 -2.946393 8.394782 -2.883078 -0.82431036 -6.265219 0.50978184 1.5635225 1.503177 0.89814806 2.4334867 -0.42545015 -8.002907 0.06720224 2.153584 -6.388468 -7.717498 -2.3035164 4.7107816 1.5817385 -1.8223186 -3.758224 2.663718 -3.1349516 -3.772096 -2.3776073 -3.7330568 -1.6725688 6.4871984 -3.485865 1.1232874 0.09521628 1.4489168 7.377095 3.814848 -0.90359086 -4.451906 -3.195143 7.8129077 -5.97451 4.2872095 5.519367 -4.4668336 1.786501 2.0320957 0.16601214 -8.756237 -0.85450184 7.689488 5.070072 -2.5981972 -6.03592 4.7906623 6.8634434 -1.8165293 -0.738514 -1.1327919 4.451892 8.977555 -9.051827 -2.7189667 1.2961462 -5.7961364 0.5078554 7.330937 -3.2962513 -13.288847 3.3665142 -2.5945067 2.7105846 4.4185233 1.391066 -0.40498573 -7.0645456 -3.0526574 1.0827497 0.4408015 -2.9424438 7.914317 -3.189951 11.293231 5.5156364 -3.1122448 -5.7263646 -1.4727635 2.9802337 6.1261287 -0.908587 1.1180456 -0.41348588 4.7039576 -0.03992129 -4.6801763 2.8806903 5.724 -4.077611 -10.066329 -3.4391613 3.6493115 -2.6695476 -6.844694 1.494272 -2.1423998 1.9626698 5.967531 0.39496428 1.8346224 -0.24907404 -5.967671 1.5344944 6.6830072 -2.533371 -0.26181367 -1.1680917 1.2562166 -8.167866 2.941816 3.3827133 -1.1695356 -2.329753 0.5367584 -2.828582 6.968523 1.2960186 -1.8719302 6.394619 1.457917 -1.6748847 4.2482457 -0.30134398 -2.197408 1.6739597 0.026675336 -4.2498617 2.192069 -4.4656754 -6.6868453 0.04554779 -6.3208623 0.43956134 4.6602893 -0.7892463 0.99314773 -3.354894 4.9543247 8.497452 0.93436664 -1.5804096 -4.4628544 -0.14929911 -3.3066487 -0.43512136 -1.2129165 -3.9877074 -0.0059228316 -4.369584 -2.9605708 -0.21491261 2.5983968 -0.85965705 0.22241524 0.16045338 -1.9492149 3.7858386 1.7280982 6.6020265 1.3934525 1.1352379 -3.887356 -1.9139473 2.7082593 -6.138182 0.9523448 -4.3463798 0.30580863 -6.3399205 -5.7890186 1.5597806 -6.714459 0.9580792 2.210185 1.990488 1.9167621 3.5611851 3.7859445 -2.3524315 0.13572904 10.111137 5.0225067 -2.173294 4.42723 6.435351 2.4166849 -0.42471802 -9.317512 -4.041679 -4.449264 4.9839745 4.997388 -5.0493674 3.9015367 -0.6680828 5.4888988 2.5376656 1.0757948 0.9490696 4.5848303 -0.44439027 1.1204623 -4.404719 3.9525397 -2.0179105 3.6065211 3.0613477	Okanin is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2', 3', and 4' respectively. It has a role as a plant metabolite. It is a member of chalcones and a benzenetriol. It derives from a trans-chalcone.
5315472	1.1422958 5.4473996 -0.38033327 -5.4226494 1.3970606 -10.610284 -7.0537643 4.071849 -7.097398 4.653477 11.776393 -8.344579 6.3036923 5.365305 5.208938 -2.735962 3.7459264 1.8225904 -10.442164 5.740963 -4.1830645 -5.7180033 0.26216894 -10.705766 -0.604933 0.043358445 4.2851944 11.589143 -4.6194897 -5.1962156 -2.0765173 -3.1684837 2.1598415 2.859152 3.7134614 5.217356 4.640224 3.5643535 1.3054317 2.3063972 -1.5166795 1.6330597 1.9972891 -4.8894815 -1.6280017 -0.96109504 6.2863307 -3.3751216 -2.3288438 2.8322554 8.234394 2.797909 0.23123337 2.786871 -2.3427896 -0.8036127 -5.8844986 -2.8473146 -0.30730724 -0.19852333 -2.6278424 0.3642587 -1.25942 1.6294239 -1.2726371 2.6969743 -0.2814525 0.3522822 0.8931091 -1.1170686 4.1320214 2.184993 -3.170861 1.6898451 -3.3776655 -3.857298 -9.203633 8.028894 7.350595 8.338913 1.0025028 -4.4911075 -0.07712194 0.86469215 -0.10884676 -2.4771562 -3.754407 -2.9404533 7.5758343 -3.8228946 0.09006412 -5.8501124 2.2887316 2.149988 -0.144351 -1.5810273 1.0972914 -2.1049213 -9.832268 0.5726933 0.7003571 -4.019457 -6.1163783 -2.9277964 2.1323667 2.5361452 -0.98350906 -6.079735 3.5877306 1.0556552 -3.06796 -4.2335134 -7.45704 -4.5301037 6.5739193 -3.012915 2.969438 4.243358 1.1389045 7.804135 3.8714025 -2.3642924 -1.8399198 -3.5119693 9.048008 -8.970335 5.063841 8.631939 -1.9939736 2.4396226 4.3452454 -1.1600838 -8.640539 0.33003396 5.9598107 3.2798233 -2.1372647 -6.1776443 5.2396383 6.1493025 0.22444637 1.7530036 0.26512367 4.723482 9.9725 -11.28235 -2.9821334 2.6134007 -4.809284 0.50481516 6.803025 -4.415698 -10.866165 2.1005342 -1.5933795 0.9142772 1.4226631 0.897228 3.8741558 -8.1154375 -4.061913 1.3258383 0.81507933 -4.230106 8.342127 -1.4019681 8.92949 7.089259 -4.063263 -3.7477708 -1.3172991 4.5063562 5.4041185 1.1891756 1.300516 -1.517045 6.7963114 -0.5889012 -6.1660805 0.09353919 8.573749 -3.145172 -10.204088 -2.6572957 3.659289 -0.117013715 -9.019633 -0.07795774 -3.4695997 1.3384039 8.385421 0.8205531 2.0894368 -1.371073 -3.4245 1.9446765 9.252788 -0.47444966 1.2779443 -0.39042103 0.053846955 -8.219472 2.3008099 2.2407262 0.5428622 -2.2431479 1.5509703 -3.8747349 8.245548 0.9091481 -1.2351125 6.4446445 5.2018304 -2.2464514 5.94262 0.53137827 -2.4862027 -1.8495638 0.3005057 -3.8694236 1.912189 -2.372568 -10.269577 -0.8322934 -7.4216127 3.7736666 3.1913235 0.3417797 -0.61511624 -1.0518258 4.100917 10.065325 1.0175117 -3.6957707 -4.01182 -1.9940563 -2.5039563 -1.5167791 -2.740818 -3.872858 -0.64311886 -2.9779148 -1.6099117 -0.83189213 0.58431643 -0.8147476 -0.8425648 0.3522504 -4.5608735 4.0910616 2.969174 7.330645 0.25152194 0.08406006 -3.9669254 -2.3732612 5.8901653 -3.571408 -1.4574575 -7.3130717 0.23505406 -6.726775 -6.9752555 0.70418084 -7.271935 1.2260022 2.734224 0.8458061 1.6209245 1.7073472 0.2818355 -2.42554 1.133124 8.65083 4.469608 -1.0561976 2.6079123 6.499731 1.5944474 -0.3498578 -9.250788 -2.6008213 -3.439387 6.311597 2.6239214 -1.6748682 5.7601438 -1.0642292 5.1771035 2.7822008 1.5623027 1.8527015 3.5785663 -0.7944166 1.2203686 -4.0522127 3.9405847 -0.9983815 2.8547223 5.137718	Bisdemethoxycurcumin is a beta-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxycinnamoyl groups. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a beta-diketone, a polyphenol, an enone and a diarylheptanoid. It derives from a 4-coumaric acid.
11629084	-4.4782877 9.463951 -2.1342413 -10.853044 -0.29620123 -22.219002 -8.240695 5.8230653 -4.3950143 3.7773929 17.56864 -17.152079 6.731606 15.920913 11.542809 0.41173083 9.280695 2.311502 -25.848366 11.739539 -10.022508 -13.079455 0.92963195 -18.052317 1.0557531 -0.7042441 4.2801633 20.670322 -7.661259 -6.191799 -1.1743319 -6.404788 7.349924 8.830142 4.0053277 8.212407 3.966042 7.289947 2.7712607 1.8475497 -7.596197 2.8801396 0.22504781 -13.38791 -2.9336786 -6.110691 13.358202 -6.0772886 0.29056334 16.282845 15.204001 3.3635304 3.9966912 8.0657015 1.1413772 2.7999666 -12.9978695 -4.2306437 -4.621378 -3.2420373 -7.469431 -5.6607842 -2.610422 7.4766603 -4.432616 1.3184705 5.630165 3.1553223 1.4462178 6.9291067 8.264224 3.4369664 -5.7150583 3.81281 -6.77016 -10.011318 -16.530746 17.693993 14.246948 15.625854 -1.1197267 -9.809141 -1.2574286 -0.36899567 3.4108148 -7.02186 -4.003081 -1.6117061 19.600014 -6.174283 -0.520949 -12.204358 0.054802936 4.420557 1.1347971 2.7615466 4.838386 -1.0018142 -15.251111 -1.1339889 6.5185456 -11.465368 -17.99918 -7.0911217 8.450307 2.1462338 -3.9891727 -7.91924 3.7706494 -0.94716644 -8.029657 -7.747585 -8.685773 -2.0029073 13.976722 -7.868428 3.286438 0.5507767 5.0758195 13.538087 7.8747563 -0.1662018 -11.73662 -6.2898836 16.038994 -17.25781 14.4376955 16.891958 -8.350591 4.262767 7.964777 2.624048 -19.5869 2.4058418 21.583387 11.0225525 -5.1125345 -7.9667196 15.342661 11.939748 -6.188311 -1.9674264 -0.98621297 10.517568 25.052597 -21.932953 -4.0273204 4.940328 -13.184279 3.6185758 15.936047 -7.0103135 -27.975748 6.00767 -4.679581 6.464033 15.418692 5.4449897 3.0051546 -14.414268 -11.612039 2.2143445 -0.5492294 -10.507238 13.179093 -8.608913 29.571852 11.703764 -8.60447 -8.497529 -2.5553827 7.8004265 13.3386 -1.6261595 1.806009 -4.099534 15.014601 4.231788 -12.80946 0.45797813 12.280407 -7.289814 -23.485188 -4.9821854 9.450737 -1.596365 -13.639674 3.3925562 0.4088886 4.677063 13.600538 4.6252685 5.7734785 -2.4052029 -13.048724 1.0743605 12.136204 -2.8360791 -0.78793883 -3.3622012 -1.6424315 -16.021986 5.521902 8.849007 -0.71688586 -3.4789429 0.94938165 -4.7274084 13.781745 6.0605903 -2.8178492 9.960708 1.3144728 -4.425723 7.642392 2.6397989 -7.87045 3.5210354 5.1772494 -7.4215274 4.1412683 -10.217496 -14.644397 3.0594451 -17.732037 -1.1720519 6.750825 0.24908328 -1.4779587 -4.3928747 11.68452 19.36316 1.1859713 -5.7598605 -6.2792044 -0.4876971 -1.9963083 0.7320845 -5.0052195 -6.00445 1.1233529 -9.391057 -8.1736 -0.7302356 5.416197 -6.4066205 0.6097308 -2.2867901 -7.467877 4.748807 7.37879 16.054958 0.9601403 4.611969 -7.9137683 -0.9317672 8.094091 -14.965465 1.231004 -7.2583523 0.0012373663 -13.482566 -8.5078945 2.793364 -13.561117 1.3326504 4.136263 3.4475691 4.858527 5.0709867 5.164942 -5.4830036 1.2127107 21.267132 18.326704 -2.4537168 6.1398606 8.676769 2.4451447 -0.41182423 -20.641125 -10.501945 -9.343073 12.565685 13.564405 -8.898059 6.7770467 -3.0286727 14.305317 2.7110567 6.2264934 -0.9823457 14.57106 -5.335932 2.6484122 -12.489545 6.869663 -7.1996856 7.872508 8.638172	Salvianolic acid B is a member of the class of 1-benzofurans that is an antioxidant and free radical scavenging compound extracted from S. miltiorrhiza It has a role as a plant metabolite, an anti-inflammatory agent, an antioxidant, a hypoglycemic agent, an osteogenesis regulator, an apoptosis inducer, a hepatoprotective agent, a neuroprotective agent, a cardioprotective agent, an autophagy inhibitor, an antidepressant and an antineoplastic agent. It is a polyphenol, a member of 1-benzofurans, an enoate ester, a dicarboxylic acid and a member of catechols.
145944410	-0.672503 5.9918265 -2.9904215 0.4119573 1.343651 -3.3158758 -4.634211 2.7259727 -2.27916 0.2671467 2.894089 -4.1823897 2.5568886 10.491063 3.6567104 -1.3215446 3.2287624 2.776163 -7.20171 5.1301312 -4.8611193 -1.1406927 -3.0750551 -4.235085 -1.3030926 -0.11550686 -1.9120427 6.828772 -1.6488564 -3.0004191 -1.9534916 -1.4218034 4.3664103 1.9964929 3.1874144 2.5169625 2.3536901 2.2870305 -0.21761955 -0.35422206 -1.056352 0.32824567 2.37388 -3.3061814 -2.0780044 -1.3550119 6.091289 -2.1184907 -1.5872687 0.017159544 4.7509975 -1.3671457 2.3273277 3.0331235 -1.6694456 -2.8906243 -2.3751059 -4.923341 -5.371635 -0.04882774 -2.406838 0.9118152 -0.8681885 1.5011333 -1.8530669 3.857714 -4.5716147 1.5502334 -1.1494708 0.033385508 -0.53207725 3.0265543 -1.4534292 -3.0897455 -0.6498636 -0.5676192 -4.0090194 6.192 5.2611194 7.8471866 1.8359079 -2.9607725 1.766026 3.0047934 -3.1066062 -0.4439798 3.542203 -2.5229135 6.565304 -2.9825664 -1.5024115 -3.0478754 -0.6876447 0.21004722 -0.98191404 3.005343 -1.7872449 -0.9596403 -6.676822 -0.5931674 -2.646581 -4.1078973 -6.482153 -2.4014182 5.24734 -0.5282311 3.5511785 -4.6964755 -0.58186156 3.266976 -0.4499817 -3.9742284 -2.9090338 -1.5421828 6.8035355 -3.4082327 5.370775 -0.6329701 2.8978927 7.577868 2.5575519 -1.0571765 -7.3574038 -0.8830868 7.281297 -6.8491993 5.8997374 3.017556 2.717734 4.861324 7.3237247 -0.6085937 -8.862261 2.8669178 9.48391 3.525895 0.68761826 -5.813963 3.07364 8.660603 -2.4520602 0.15876982 2.5886273 6.2689724 7.0680914 -2.454832 -1.3807805 2.6859398 -5.2022033 2.4313936 5.590404 -0.60749596 -13.828716 -0.49421018 -1.9378526 -2.0322602 5.73411 -0.85331917 1.8572297 -7.488743 -0.1990501 2.0020046 -5.883824 -4.109935 3.4199433 -6.589787 7.2577596 2.8640761 -0.9375938 -1.869133 -3.1782038 -1.9293048 5.2843294 -2.5493398 3.11192 -2.2153137 0.8019207 -0.25401098 -2.265202 0.46519718 6.9610596 -1.4979819 -2.874516 -2.8583283 6.3350663 -3.8023052 -6.1514053 3.748611 -1.8591616 -1.1822101 10.49307 1.5690403 0.58520085 -2.3510723 -5.9501147 0.029903635 3.6357222 -2.055924 -1.9994698 -1.9415095 3.1404364 -9.616187 4.557657 2.121677 1.594631 3.9514632 1.8952346 -2.0124388 5.090179 4.5407233 -0.5284205 7.2375574 2.0221891 1.3462424 7.4268394 0.8423395 -1.7013967 2.4076967 -1.894078 -1.599709 3.0009604 -8.111358 -4.6598167 -3.8258665 -6.4583464 -2.0719302 3.5939846 -5.441554 3.0482621 -4.126877 -0.80020106 4.183542 3.3551636 -0.8855706 -1.4555047 -0.89853835 -0.76276016 0.82714176 2.2957714 -0.012249976 1.4332666 -8.608275 -6.2855496 -0.4000053 -1.4170874 -2.4036741 4.7324476 1.8110588 -2.155375 2.9748282 2.8377416 4.8724713 4.1994896 0.85603094 -4.383622 1.6423829 3.7980378 -7.441611 1.073389 -5.8633122 -2.4989238 -2.2364597 -6.85579 2.7036898 -7.1629043 -1.161381 -0.927409 0.78246605 1.6912618 2.9143443 2.346697 0.5107244 1.017545 9.072244 7.6468897 -4.0178437 3.9213123 3.2098887 -1.6740196 -4.1814365 -4.850625 -7.539767 -6.8237615 5.2119675 3.579628 -5.7893844 1.6218576 -0.7869528 4.4974384 -1.3107703 1.4374131 1.4242253 6.145712 -2.23257 2.4362595 -2.155965 0.5395155 0.04194285 1.2368639 3.3114786	1-hydroxy-3-(indol-3-ylmethyl)-6H,7H,8H-5lambda(5)-pyrrolo[1,2-a]pyrazin-5-ylium is a member of the class of indoles that is 1H-indole substituted by a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is the major species at pH 7.3. It is an organic cation, a member of indoles, a pyrrolopyrazine and an organic hydroxy compound.
91847929	-0.5412663 5.4010124 2.1760378 -0.2735111 -0.4280909 -14.263747 0.540436 -0.88463265 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451546 4.833053 -5.8650856 -17.758335 8.219984 -4.079647 -10.964177 -8.237729 -3.465413 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396224 -0.99299157 3.0363233 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.39666212 4.5018044 -1.9016187 15.414293 5.071224 -2.9604726 7.086114 0.22778575 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115575 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729382 -1.7793303 2.9170115 3.8652372 -1.1532451 -6.938502 0.27618194 3.2820728 -5.7455096 3.303668 1.6769507 -5.155011 -11.56183 9.177495 0.14846963 0.98677635 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.7229395 1.0605915 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.7975676 1.1505303 -1.8160193 -3.2019174 5.7278867 1.8389697 -0.18520994 -3.355231 6.666837 -1.0396098 -9.955623 -0.81235784 9.087671 3.4371717 -0.9154455 1.899776 1.2058557 2.5961125 -5.328588 4.3205767 4.4402514 -1.5886643 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092952 6.27787 -10.238258 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015041 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.2646976 2.156281 -0.113364704 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.52246 -5.616837 -0.45595402 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897254 -2.2215676 1.3541539 8.050972 7.976347 -2.394207 0.445884 -8.412936 1.226981 -8.281725 -0.0415096 0.9733369 -2.6934462 4.478529 -7.170631 2.0555234 -1.3354115 4.862503 3.8601265 1.9580411 4.8742566 0.2977134 6.3661575 1.5044873 1.233397 1.5821555 1.157604 1.4895544 0.009336978 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865266 0.031869024 6.067811 2.2066548 -1.6321406 -6.270909 -2.5663922 -4.0241346 6.2205186 -0.28914213 0.018240057 2.7114754 -5.6156077 -1.0715355 -2.6662426 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.290481 1.3951467 1.3100618 2.691945 3.1052017 -2.3676856 0.5914937 7.776645 0.33174098 -9.196284 -4.401871 -3.6738207 -2.2958233 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049822 -4.1320868 -1.8529091 -2.3237858 2.4284022 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060448 -11.204771 -4.998458 3.531617 -6.3629084 -4.0652924 2.0251513 0.02151284 0.7446605 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080624 0.99793047 0.59404755 -0.19151598 0.29277384 11.654605 10.529102 0.020474106 -5.2062483 3.932445 4.801191 1.024403 -3.1845365 1.3031197 0.34256083 6.616689 -7.3927703 -5.40241 -4.20241 8.561611 2.9970422 1.8615708 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.7975338 5.5342727 2.7394557	Beta-D-Xylp-(1->4)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-xylopyranoside. It derives from a beta-D-xylose and a beta-D-glucose.
44263840	-1.090415 14.976995 -4.853963 -6.88144 -14.595257 -21.806753 -3.2941866 -4.439808 5.8476257 14.450102 16.426363 -13.069909 -0.5409672 25.556675 15.097941 -3.992583 17.269382 -12.314306 -49.050488 31.689018 -16.46153 -24.420204 -19.528585 -14.120815 -24.3578 0.8181756 -1.674315 31.84764 0.22511533 -20.668863 4.268588 -7.1263866 2.1999245 30.723793 34.14195 2.5781727 -11.021129 21.429466 4.3740497 -3.1723444 -15.945471 12.325929 3.191491 -6.190336 -1.5231819 -17.199892 11.289598 -9.117622 -3.0709958 30.38744 26.317331 -17.4968 18.134933 9.425979 25.826113 7.578129 -9.298242 9.513321 -14.678957 -3.9285526 0.4032243 -13.006739 -5.8719873 35.695312 -13.251446 0.80992544 10.442939 11.949106 4.464067 -7.345364 -3.5872848 13.991053 -27.005066 7.163603 -4.7543554 -7.0379443 -41.212894 28.901241 9.804542 22.815775 -27.917427 -8.451889 -3.3385296 18.980947 9.366983 -16.680483 0.84648824 -10.342052 32.883453 -12.470244 -8.902384 1.082859 0.089000404 9.965654 -8.019727 3.1202652 14.697432 -5.267776 4.1949444 -7.144766 18.30491 -15.79349 -23.989048 -4.458483 18.491621 7.6600857 -2.6492016 -21.21863 -8.256686 23.902702 -17.20233 0.99582946 -6.649547 -0.79684645 19.557062 -11.070248 -0.7595432 7.1934123 18.209284 13.055391 9.944049 2.6327136 -15.990512 -5.7348137 19.221304 -43.561188 40.20478 13.834327 -21.282722 14.5250225 13.673127 -3.2825942 -38.18947 33.907158 34.04653 7.920363 7.950386 -3.3978744 25.008995 29.583035 -10.955939 -0.21221796 -7.364097 7.12058 35.009678 -18.544283 -18.78118 30.178238 -24.28643 5.3165293 10.770571 3.9525561 -26.956831 12.754725 -3.3849344 5.347904 24.361723 16.490332 20.705326 -20.916515 -35.39938 0.1237568 -19.26367 -0.4234918 7.967972 -15.979969 50.85322 31.17409 -30.186333 -4.379764 9.002125 17.070593 10.084213 1.539514 -0.20814721 -6.388441 23.499313 21.591303 -7.622842 -3.2592027 -4.477512 3.8726199 -15.406107 0.4979332 6.3688188 -5.289732 -17.820026 -1.8241943 6.5482326 4.868952 11.8682785 11.205142 6.148494 -1.3513042 2.9437056 3.8648875 11.692273 -5.421846 12.507302 6.1380653 3.2361465 -7.9779835 15.3007765 29.01176 7.6111836 0.5182417 0.04494078 -2.2160442 4.6416826 16.77913 -1.0448697 2.730211 -6.273058 -9.396278 6.8802953 16.740625 -4.5650787 9.670166 4.6155834 3.7695527 7.000499 -13.563099 -4.2384434 12.542923 -24.578623 -10.45665 -6.2823296 -1.8200511 3.8698506 4.338345 11.518939 19.684065 4.5029917 -6.1379123 0.3538012 9.038705 7.653562 1.9169084 -16.48049 -10.808668 -0.12119229 -9.2999935 -3.930186 -3.7830057 0.8213195 -4.426336 11.4877205 -13.097452 -14.502583 -11.154387 8.339722 7.359988 8.76875 9.792856 3.4849982 12.679725 7.0057335 -26.52594 -1.243813 2.2930949 -14.132078 -6.7041736 -15.469424 -4.9779553 -4.611706 -5.345005 8.866938 5.337356 21.587296 3.4798782 -0.87572724 -11.246098 9.620018 12.87076 31.409159 -6.83854 6.8605814 2.6475515 9.726522 -2.629783 -21.12158 -16.275026 -12.134776 21.178705 19.608227 -17.74552 -9.148151 -5.9056206 20.678797 3.5268822 12.527975 -11.80514 35.816612 -11.827668 6.511609 -27.23112 -0.90510786 -3.909644 7.729842 13.087592	Esperamicin A1 is a naturally occurring antibiotic and antitumor agent isolated from Actinomadura verrucosopora. Its chemical structure consists of a core bicyclo[7.3.1]tridecadiynene moiety containing a 1,5-diyn-3-ene as part of a ten-membered ring, a alpha,beta-unsaturated ketone with a bridgehead double bond and an attached allylic trisulfide. This ring system is attached at one end by a trisaccharide moiety and at the opposite end by a 2-deoxy-L-fucose-anthranilate moiety. The trisaccharide consists of a hydroxyamino sugar which is connected to a isopropylamino sugar through a glycosidic linkage and a thiomethyl sugar through an NH-O linkage. It has a role as an antineoplastic agent and an alkylating agent.
3538644	-0.44061232 4.2108736 -1.2549168 -2.7870314 0.19066015 -4.660241 -4.4476886 2.7217767 -2.8988798 2.5671108 3.41221 -3.0546136 0.7400486 2.943427 1.7673765 -2.7296548 0.2450798 0.7999546 -4.8011103 2.4964535 -3.372451 -1.4866889 -0.39975974 -4.5758824 0.03818223 -0.884723 -0.83982384 3.291458 -1.2999948 -3.3634572 -1.4356145 -1.4738189 1.5332752 2.1942813 0.21709564 2.7720926 1.7138947 1.159311 0.9454098 1.5029131 -1.9922614 2.8167586 1.6307087 -1.39241 -1.6800845 -1.0678548 5.2361326 -2.5975733 -2.0342653 0.98526204 5.520866 0.43031743 2.1184433 2.835388 -0.68567574 -0.7928026 -1.850569 -3.8153455 -3.6982992 0.8292809 -0.15668756 -0.037432283 -0.73687005 0.4446071 -1.8883997 1.6124095 -0.8384997 0.094460174 -1.0916785 1.8869523 0.34241116 2.2549407 -2.2153394 -0.67440283 -2.525958 -0.28274474 -3.2335012 2.429019 2.6587713 3.6728435 1.1665026 -3.3650477 1.3078551 -0.85399866 -1.8002898 -0.3604338 -0.027416408 0.028914094 2.6816976 -0.86198485 -2.00498 -4.449141 -1.1081244 1.6665449 -0.030587077 0.9990379 0.17619747 -0.6545358 -4.4486527 -0.072267234 -1.9893999 -3.28656 -2.813884 -2.0225184 1.653784 -0.36308026 -0.12458773 -3.5917816 0.8314954 1.0021944 -1.2890474 -2.6445813 -3.7420073 -1.9243078 5.2032275 -2.2413054 3.7153676 0.704142 0.92897666 3.173203 1.6117507 -2.265952 -3.699981 -1.4877071 5.3744273 -3.0373778 4.0113325 3.9256563 0.8991239 0.39252746 3.3972864 1.2121712 -5.430781 1.0795286 4.0247483 2.4995394 -1.1658508 -3.7157922 1.1914823 2.7321105 -1.0919768 -1.013962 -1.0642065 3.40039 5.9480376 -2.7443535 -0.53726065 1.3558705 -3.5982947 1.1302851 5.4236865 -2.883034 -7.2488356 0.12911715 -0.81972027 -0.7119248 1.8648248 -0.66918397 0.23384218 -5.1678367 -0.61184317 -1.0240092 -2.8404207 -1.535051 3.1770601 -3.5158246 6.448385 1.9462897 -1.951974 -1.2938635 -0.097949065 -2.70274 4.418615 -0.02500908 2.7710524 -2.389453 2.2556438 -0.118261516 -1.9803593 -0.37424958 5.7962027 -0.272588 -2.7349074 -0.37683702 2.0489352 -0.53641576 -5.0718164 2.0777528 -1.8659049 -0.088519916 6.7023478 -1.6281604 -0.88592523 -1.4553615 -4.4296274 -1.9655457 1.9228611 -0.13008271 -1.210589 -1.8349869 0.12668982 -6.21341 0.94889665 3.1960175 0.08401635 1.1289735 1.5149026 -1.0151095 5.728756 3.0985951 -0.9601882 4.4253936 1.787608 3.0801296 4.387334 2.0712445 -2.4668417 1.3458626 -0.66640043 -1.7268531 2.1690435 -6.466545 -4.846297 -2.256309 -5.6708226 0.5429168 5.0179586 -1.7065711 0.40308303 -2.3171976 0.63306797 6.100336 0.37419093 -2.2262623 -1.306032 0.16347432 -1.0112188 -0.4016419 2.0419722 -0.2807627 1.4233383 -3.7277913 -2.441426 -0.42209518 -0.62337583 -2.2109277 2.7707222 1.3176796 -2.7950273 1.6883181 2.0084972 3.6089687 2.621333 -0.9768189 -3.0810225 1.053029 2.6224174 -2.7018437 0.96379524 -4.9399247 -1.2522614 -1.7337166 -3.8985445 2.7340102 -4.3045444 -0.18449369 -3.1226034 1.3469219 0.90734863 2.876418 1.1859021 0.3992374 2.8009086 5.9424486 6.4708505 -3.3128495 3.6628325 2.2914612 -0.8827168 -0.44747722 -3.2506597 -4.651975 -2.0187998 3.8065653 1.3251781 -1.62674 3.7469351 -1.2966125 1.701065 -1.7122209 2.3962047 0.83489114 3.4921 -1.7659177 0.86845857 -2.9622853 0.37440133 0.8041356 0.64294785 2.496655	Quinaldate is a quinolinemonocarboxylate that is the conjugate base of quinaldic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a quinaldic acid.
72551583	2.3290403 7.018755 0.5687972 -5.1781006 -2.4448318 -5.255942 -4.8886027 2.553824 -9.186773 7.838317 11.135638 -5.7045927 4.7419796 1.5621426 1.6132774 -3.7506888 6.0019975 6.8061767 -11.378113 2.0382578 -0.19288582 -1.3750106 0.07571459 -9.31546 -5.097475 5.5021863 2.209361 12.061231 -4.882366 -5.955364 -0.75549453 -5.2825828 -2.5846624 5.0016685 13.262506 8.516301 -0.18361007 9.856276 -0.41205898 6.07087 2.1694624 -9.575317 -1.8721808 -1.4283488 -9.085556 4.1743236 0.2830609 1.667264 -3.7135737 4.0781465 7.985912 5.4653416 8.0935955 5.919446 2.458688 -5.6785183 -2.7720537 0.5770717 0.98600084 -4.294959 0.64568233 -9.0069275 -1.1037865 12.045204 1.9595517 1.7039044 2.0040188 0.17535788 5.811281 -10.352022 4.9771967 -1.0656431 -3.966768 2.242575 -1.3029509 3.0444279 -3.1427128 7.9401617 4.7428303 3.000886 -4.7438593 -0.28574574 2.9405398 10.391578 1.7035792 -1.0313356 -1.973458 0.010742083 9.517576 -8.454836 1.7228595 4.1855063 9.026202 -2.3285685 -2.4194498 -2.0042233 -0.7934482 -0.041032866 1.8674812 3.3617923 3.9421635 1.523267 -5.9423895 -2.0097744 -7.9095016 5.6343346 -1.0451874 0.87092835 5.707647 6.515564 -5.2113705 1.6443062 -11.68397 -4.733341 -1.9338342 1.7761691 -6.718094 7.6684275 5.7769275 10.073669 13.28046 1.294382 3.6084476 0.40321442 8.455429 -18.62322 8.84479 13.015678 -5.7057405 9.598353 10.0373745 -7.7296486 -4.1535535 1.857688 7.6594067 -4.8015532 3.64364 -0.21798205 12.385083 4.4572864 -3.1906884 0.4243486 3.394628 5.348728 8.447865 -15.218998 -4.405866 9.990821 -8.912516 -1.4775059 -0.44762337 -2.588206 -10.659428 1.9119616 -1.9937663 2.1586952 1.1230143 7.92295 14.625672 -3.2266927 -11.773798 6.8474736 -1.1036946 -5.099983 9.0288925 0.66036093 2.1232684 10.569396 -3.8222642 5.360476 0.6088397 6.521746 -0.18579999 3.0935798 -0.43999565 1.9239892 11.894967 2.3059695 -7.5137534 -5.447076 0.94823146 1.7006843 -4.6514864 0.24413419 7.703091 2.78994 -4.2907724 -1.8447636 4.4272294 6.4424663 2.6835763 11.0736265 1.2195504 -2.2015543 1.9254637 6.1404233 6.6153173 4.704528 6.3704257 2.6309838 -2.3721516 1.7745723 2.8431425 0.11114095 3.2730641 -5.2415404 1.0936764 -3.751256 3.4079707 -2.329222 -3.8227456 3.9021184 7.223143 -10.697456 4.7317934 -5.8662996 0.72906506 -6.936878 7.0879927 -4.770114 -4.377655 10.799319 -6.7103357 4.536214 -15.808954 5.568749 -7.762164 -1.0954413 -5.283893 5.6609054 4.3278685 1.2007886 -1.6426725 -4.6902075 2.308841 0.2408607 10.074337 -3.5400062 -7.877707 -6.0232067 -3.3262205 -1.5095155 1.3096225 -2.1767387 -0.4712375 4.3030663 -2.3494468 0.6063932 -4.7157845 12.838563 9.245128 0.83863133 -1.2054013 2.8787925 4.140498 -5.856632 10.46871 -4.142233 -8.276699 -5.2302427 4.085154 -5.766498 -3.8814473 -4.222494 1.382702 2.129827 7.3615775 -4.476261 8.465768 -2.6916058 -6.2204995 -1.7208661 -0.019964278 2.8754044 -2.2860909 13.167113 -1.1465576 1.3048031 7.1183953 -5.545433 -8.453534 6.1453514 -3.648604 0.79659146 7.3687563 7.0176635 1.1918999 -4.628474 7.7486577 8.486257 4.714911 0.636223 4.750744 -0.6693809 3.6984003 -0.29863626 3.4150498 0.89827114 1.9481456 1.8497697	20-oxoarachidonic acid is a polyunsaturated fatty acid that is arachidonic acid substituted at position 20 by an oxo group. It is a long-chain fatty acid, a polyunsaturated fatty acid and an omega-oxo fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 20-oxoarachidonate.
10430190	-6.797098 1.0821372 -0.35546058 -1.1648499 0.10446374 -6.5070457 -8.037781 -2.0402975 -0.6727347 0.8632529 11.437399 -10.477324 0.6178975 18.310644 8.875559 -0.5182355 6.0194535 -0.5122131 -15.255876 9.39349 -2.6846197 -3.9225323 1.8554603 -7.7078547 -2.310926 -0.2809186 -1.9140366 12.180985 -2.9321334 -2.3996537 3.4655178 -2.3765705 5.6207585 6.878652 1.6195436 6.5478272 -0.69050986 4.271217 1.742862 -2.49858 0.2808476 4.508304 -4.003294 -9.064519 5.3860564 -8.259525 9.250576 -8.938103 5.0551286 6.07847 5.795228 -4.554605 4.941593 6.073636 0.6528505 1.461498 -3.630228 -3.7752256 -6.591465 -4.3042746 -4.662934 -1.153984 -4.243107 7.6793633 0.6324357 -5.8770146 1.1566396 0.59002507 1.0476043 4.7958484 1.5010451 -0.34777448 -2.1947746 2.7778606 -2.6030538 -2.4714057 -9.314678 13.159468 9.474695 11.458048 -2.6103563 -5.818471 -1.807589 0.12983906 2.3674707 -1.2192823 -4.583238 -5.5918007 13.971713 -2.1108234 -5.2575607 -3.8071513 3.8118129 0.7730065 5.2874713 3.9191635 3.1826038 0.9504216 -0.15740548 0.22367099 0.12709564 -8.667592 -7.218289 -3.8694108 1.0454369 4.9159164 1.9992942 -11.8108225 3.969762 3.2837522 -4.6442018 -3.50282 -9.527073 -1.4928102 9.085177 -4.158538 2.8295066 0.38309625 1.4118588 5.3838587 6.84947 0.5595553 -3.701661 0.5444278 9.737832 -12.338226 8.594367 4.2551446 -7.118836 4.9861555 5.6930695 1.2834282 -11.467841 4.219326 11.504593 4.6414433 -2.2604554 -1.5814157 5.1812973 9.374635 -7.603558 -2.5087101 -5.1285315 3.3870258 9.956631 -10.588739 -2.1401293 0.72691256 -7.1415305 4.0924797 8.016714 -2.2811933 -15.912107 5.0808887 -3.9560246 4.8041496 7.655649 0.7025877 4.793561 -9.977678 -8.494746 0.57842875 -3.7474725 -4.5133066 13.311021 -4.57205 9.430374 10.641832 -5.297511 -2.4602323 3.603283 2.843238 5.3265457 -1.4350082 3.7345765 -3.4447207 5.9281087 4.992793 -7.907463 -2.3733299 7.252645 -0.20299572 -5.4841385 -4.1100035 6.675026 -4.4142118 -7.890794 4.6766133 0.6649425 2.9194992 3.1015723 -2.089536 1.0931062 -1.7545346 -3.6018913 -0.6575201 1.8296762 -4.881705 0.40589845 -2.05969 3.5956767 -5.724394 4.3776536 3.5206301 -0.67901987 0.3170521 -2.8202705 0.5051694 5.021084 3.6329134 -5.067661 5.8095684 0.46708232 -2.0355992 4.9986706 2.3942337 -1.7631042 7.30141 0.02559048 -1.1881742 5.3284044 -9.268734 -6.235696 -0.66329396 -9.068422 -3.1728673 9.940296 -1.6736553 1.643408 -4.458932 3.3605042 11.652348 -1.5800822 -5.626325 -0.42858365 1.5997323 -1.327419 -0.0007598698 0.5874056 -0.24199422 1.1683611 -3.2880795 -0.7858521 -2.9411511 1.9658029 -0.40762803 5.5684094 -0.70353 -2.9058275 1.5339866 -1.1220148 4.185773 9.339236 -1.1935544 -5.466209 -2.474573 1.5091501 -7.4585767 2.369398 -6.799624 -1.5699743 -6.3043575 -6.6643915 5.5532217 -5.328196 1.3934028 -3.468305 1.4327272 1.3551672 5.405339 3.7377698 -6.1200323 3.0160985 9.713072 12.7185755 -4.0804996 5.829977 5.713511 5.1547213 -2.0347624 -12.568983 -8.722541 -12.301768 8.853784 9.259335 -4.9223194 8.22414 0.9206591 6.902149 -2.1642625 3.215664 2.2528834 10.712444 -5.05686 2.8583856 -4.298382 -2.5217226 -0.4304874 2.5489447 8.774788	Thalicpureine is a phenanthrene substituted by a 2-(methylamino)ethyl group at position 1 and by methoxy groups at positions 2,3,4,6 and 7, respectively. It is a plant metabolite isolated from Annona purpurea and Fagonia olivieri. It has a role as a plant metabolite. It is a member of phenanthrenes, an aromatic ether, a polyether, a secondary amino compound and a phenanthrene alkaloid.
86289455	5.010184 6.659772 2.3690767 -6.589605 -1.776608 -7.21217 -4.3830013 3.7419078 -7.7759495 6.814047 9.98649 -6.9304705 4.1037498 1.8907614 1.0688732 -5.230378 3.0567813 5.520815 -11.5157585 2.7123325 -4.7774806 -4.102183 -1.5847857 -10.970939 -5.028934 7.0728617 4.10595 12.854254 -6.0056534 -6.4830294 -2.117747 -5.790144 -2.7213972 5.7884383 11.219337 6.886695 -1.5954335 9.3280115 -0.90095127 6.885533 0.1894394 -8.1847515 -0.04801941 -0.9686579 -8.539397 2.5660944 -1.3258344 1.269368 -2.5440707 2.633767 7.436175 4.73724 6.078989 5.9211674 2.6651106 -5.2286277 -0.8216831 -0.08337472 1.3107097 -4.422076 0.2615449 -8.69598 -1.6241969 10.300417 4.040738 -0.47303134 1.6321995 -0.4231463 5.6995006 -8.131355 4.7296505 -0.5953313 -6.370282 2.532787 -2.2598455 1.7369313 -5.0391736 7.124183 2.1543024 3.0860727 -4.9025297 -1.4156077 1.1474004 8.949934 1.7424424 -1.1782463 -1.4977598 1.2858149 9.368419 -5.5668697 3.0168636 4.696203 6.858939 -1.8932697 -1.9191842 0.5345391 0.14766288 0.1525826 2.1167698 3.7907412 4.766353 1.5915859 -5.8121343 -2.2482758 -7.340018 5.9391117 -1.058478 0.17746696 4.8384933 7.8566556 -6.167496 1.6073952 -10.954975 -3.8427553 -0.4352639 1.3408506 -4.951598 4.5891466 5.9460397 9.598658 13.531129 0.63472414 0.3739756 0.8573407 6.5446615 -17.470024 8.11149 11.537323 -3.068133 7.774881 10.230523 -6.8676715 -4.0215945 2.3854551 7.0683208 -4.980749 2.9484622 1.4189212 12.796817 2.3202534 -4.5051785 1.1595321 3.2574377 6.027849 9.544783 -14.414484 -4.11457 8.480684 -6.7057705 -0.73299444 -0.5281171 -1.1855919 -9.076861 2.2618582 -1.6270549 1.6703657 1.2419627 9.467171 13.859944 -1.2854685 -11.313068 6.459653 -1.4933169 -6.682909 7.7586412 -0.19108944 3.4698682 9.845364 -4.0705376 6.164325 1.1146476 9.397741 -2.10539 2.898397 -2.448747 1.8505783 13.343714 4.298395 -7.3215976 -8.181768 3.051899 2.2767644 -6.829605 -0.24778122 6.3631287 3.8276818 -5.265009 -0.8747777 4.4918995 7.79466 3.7315805 12.825863 0.413459 -3.0436656 1.1804544 5.6120725 5.809392 4.501411 6.1460943 1.2025074 -2.3749003 1.2556787 3.116309 1.1773485 3.606643 -5.4308276 1.052843 -3.7826443 3.3192916 -1.7461444 -3.3559566 1.5448277 5.4923954 -9.279349 3.3983502 -3.7337656 -2.4438746 -5.6216755 6.972277 -3.193277 -2.4901147 7.838058 -4.70091 4.821666 -15.731099 2.828355 -6.4927273 0.3459525 -5.057621 6.22216 3.6381574 2.2588542 -1.5794449 -4.820768 3.2641442 -1.5846618 9.403975 -3.9876552 -6.3385315 -5.741026 -1.992218 -2.1340995 1.6056752 -4.2596397 1.4486207 4.98319 -1.2826666 -0.9255094 -4.282682 8.67119 7.9630537 1.4588096 -1.0774524 2.538544 2.7487192 -4.2976537 8.979783 -3.1864252 -7.965673 -4.761679 4.4770737 -6.4070253 -2.0497327 -3.7512696 3.62206 2.9513037 6.3835516 -3.9442592 8.218842 -3.334734 -5.8320847 -2.2585244 2.05667 3.4209685 0.045116305 11.368204 -0.462804 0.58314794 5.672734 -5.3619084 -7.305754 4.231649 -4.8554077 -0.3766504 8.545331 5.696728 0.9420519 -2.4942071 7.808633 6.2253494 7.6271076 3.1297674 4.8943667 -1.3384453 2.2479763 -2.6786149 2.2875159 2.147553 4.5136185 3.0193028	12(S)-HPE(8,10,14)TrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HPE(8,10,14)TrE.
5459832	-0.5496785 4.102031 1.3205125 -2.8625152 -2.448857 -6.207922 -1.4078419 1.383873 -0.9432183 1.2370727 2.5215049 -4.664247 -0.708681 -0.24011275 -0.7642667 -0.31473505 0.41651922 -0.782663 -6.9196014 3.0491426 -3.2366343 -4.9167 -1.610906 -4.514957 -1.7134376 1.5448189 1.7095802 2.8661413 -1.6505463 -4.4076195 -0.3822244 -2.9244227 -0.4673673 3.0031486 2.6847577 4.292395 -1.7405148 4.4892797 -1.1226175 4.063263 -3.0350685 -0.038181853 -0.61844414 -1.012488 -2.9820595 1.4081223 0.0150215775 1.8198832 -1.9631429 4.073572 3.49192 1.3027375 1.3290174 2.3627548 2.515132 0.26230457 1.5007175 1.4149482 -0.207129 -1.6432467 -0.24004805 -3.7352612 2.5439155 3.7755363 -2.1005201 0.5875898 2.9321182 1.187285 -0.18940754 0.9982941 1.8265451 3.4973254 -2.3676476 0.39491743 -1.9564893 -1.5390238 -3.1088355 1.2677004 0.87807566 2.4903874 -2.945531 -3.409334 -0.6098525 2.507315 2.3364625 -2.9669082 0.85657924 3.0726466 4.2848554 -0.22764279 -0.21780547 -1.3921049 0.42000625 2.3787975 0.91121995 2.75872 0.60340023 -0.47644877 -2.1502607 -0.047007926 2.607679 -0.21872604 -3.546566 -3.5690486 -0.6524424 -2.145232 -3.6255975 2.7061822 -0.110103704 1.9300326 -1.1605359 -2.3548815 -3.0305655 -0.7522423 1.951361 -1.1982526 -1.1302719 2.8582473 1.0881938 3.0345411 1.6484535 1.2957603 -3.9616673 -1.3305918 0.42859855 -2.4190207 4.036345 5.3643546 -1.8005292 1.0128454 2.8563519 1.2655936 -3.6439097 2.7975192 4.69953 -0.3683185 -0.8399164 0.3631666 8.368161 0.3851924 -2.3072743 -0.43239614 -0.14113022 3.4499657 5.698029 -6.611359 -1.6233091 2.7483974 -0.8211597 1.1685492 0.96551013 0.14494805 -4.658075 0.7176838 0.9839489 1.5026032 4.6922517 3.1613195 4.977275 -1.2747327 -4.962879 0.56120723 -0.8804228 -2.813355 0.6641983 -1.3208401 6.4272656 0.9673461 -2.0708346 2.314634 -0.018387638 3.5111756 2.6440253 -0.6023701 -1.9213384 0.8166459 6.8895373 5.6870484 -2.8865724 -4.6266823 0.21287215 -1.8386586 -5.0522914 1.9985322 2.4633136 0.6093484 -1.1280441 0.26306307 2.2393382 2.0627127 3.371354 4.2273016 1.2718967 -1.200845 0.11465029 1.7127855 3.3357317 2.088095 0.22259885 -1.4069237 -2.2765443 0.9277479 2.0026293 2.4508066 1.4552972 -1.466442 0.23800637 0.7339707 1.6353112 1.7291374 2.560427 -0.35789755 0.20443355 -0.5593447 1.4398602 1.5637977 -3.5562935 -1.174901 3.965906 -1.3428226 -0.98696125 2.5005836 -1.3698533 4.008416 -5.2795606 0.016391903 -1.8890414 3.4962964 -2.9552417 2.1017144 1.615897 1.757331 -2.5139425 -0.49140954 1.5273066 -1.6032529 2.2287607 -0.20870805 -4.0472856 -1.7791181 0.0784636 -0.19335124 -0.10907206 -0.26662776 3.9283442 -1.1820648 -1.6514068 -0.5073953 -1.9520128 0.7474202 4.502093 1.4810622 -1.5274912 1.8125266 0.16268343 -1.897996 2.5912678 -2.1006768 -0.55236995 0.5703957 1.0495048 -4.408268 0.32683563 -0.862146 -0.09844646 1.0399802 2.3057756 -0.4476018 2.8475332 -3.7405195 0.3847743 0.43857652 -0.62661046 1.4429572 4.6434455 4.298563 -1.7694322 -3.063496 -0.79045856 -0.14963043 -2.0075202 1.2020446 1.2658672 -0.13740109 4.053791 -1.2954695 -0.4830632 0.75915194 3.823743 0.62434113 4.5182858 -1.7150997 4.475291 -3.9840715 -0.75145036 -5.1825905 -0.7123336 -0.16299006 3.8933947 2.9719691	3-dehydro-2-deoxy-D-gluconic acid is the 3-dehydro-2-deoxy derivative of D-gluconic acid. It is a ketoaldonic acid and a hexonic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 3-dehydro-2-deoxy-D-gluconate.
9543038	0.31969205 2.244628 0.72626233 -1.9744675 -2.4257777 -3.6408885 0.018491693 1.1534624 -1.3800569 1.4957447 1.3591124 -2.7702057 -0.04254031 -1.2610004 -0.9138648 -1.2449127 -0.5656749 -0.46868593 -3.4214144 1.3628228 -2.8289292 -4.1466174 -0.97661334 -2.8991332 -1.7110395 0.53429425 1.7648877 2.9665601 -1.3736827 -2.8739865 -0.9029189 -2.8471563 -0.8697699 1.853883 1.9079753 2.2541585 -0.9245604 2.2627592 -0.42586413 4.3209496 -1.7895536 0.17487668 0.052153636 -0.2935023 -2.3993907 0.65192455 0.4498678 0.45519418 -1.1625967 1.6599535 3.6927052 0.94143414 1.3131939 1.5876606 1.9773815 0.3377669 1.6547332 -0.18931895 -0.0447305 -0.9414109 0.58871275 -2.4997895 1.1970785 1.6310819 -1.5457757 1.1644189 2.698275 0.6296421 0.6023857 0.0043812096 1.425561 2.636502 -3.5017715 -0.35887954 -1.7287296 -1.3629426 -2.2418725 -0.03456609 0.32844448 1.7715378 -2.707637 -2.4061284 -0.8904743 1.3078855 1.9754277 -2.5793147 -0.05199007 1.6114236 1.7457677 0.17478499 -0.73387027 0.31853604 -0.11281735 1.8289874 -1.1029506 1.8975233 1.1095542 -0.62294745 -1.7974274 -0.5175648 1.9654319 -1.050813 -1.8194273 -2.2700171 -1.096325 -1.3359402 -2.0691571 0.023794882 -0.30058134 1.8504391 -0.9850079 -1.7307678 -2.7198272 0.5128678 1.198189 0.11341995 0.81316113 1.5092479 0.9625449 1.3440433 0.91618174 -0.5597836 -1.5815238 -0.777369 -0.47557443 -1.6598947 3.3546507 3.6784582 -0.85351795 0.49310088 3.0011976 -0.09694264 -3.238404 1.3686016 1.7479099 -0.18764025 -0.3193389 0.19267015 5.0226054 0.09928778 -0.6952729 -0.57037824 -1.8009776 2.6285877 3.6409917 -4.2800484 -0.0344508 1.7814159 0.26705778 0.513457 -0.12728721 -0.3899727 -3.3801124 0.013439968 0.7911328 0.6311954 3.280867 1.6968559 2.197613 -0.67435217 -3.633407 1.2942702 -0.09378658 -2.7265112 0.4567571 -2.7299237 3.4318807 1.6076212 -1.7803583 0.85094464 -0.53151643 2.716333 1.2558755 0.420995 -0.3384463 -0.31786308 3.0847654 3.336457 -0.985939 -3.936706 1.6926663 -0.77949244 -2.7195954 0.5569107 0.7701703 -0.08561008 -2.8694243 1.5828291 1.5034895 1.8870895 2.6651092 3.8494177 1.2002628 -0.66700816 -1.3491484 0.57066333 2.120743 1.1883951 0.43609434 -0.73095006 -2.8223372 -0.45457977 0.92694646 2.5453224 -0.22731832 -0.9468613 1.810429 0.30366316 2.3170767 1.7751992 1.1240464 -0.34535736 0.32545465 0.077800706 1.449211 -0.25828776 -2.415963 -0.9561381 1.9076936 0.044775486 0.16739473 2.0459785 -1.5646833 1.8713255 -4.210467 0.44420233 -0.24332298 1.5329505 -1.9889662 1.2009292 1.1540234 2.1475706 -1.899576 -1.4781874 1.9264623 -0.70524514 1.8187385 -1.1257868 -1.1094736 -1.0438974 0.7028177 0.9397269 0.1855622 -0.7488287 2.1825867 -1.6249576 -0.94435644 0.7398955 -1.6933918 -0.25500932 2.847121 1.4808289 -0.9763502 1.4860308 -0.9918793 -0.15677762 2.3372307 -1.1125327 0.66349804 -0.23028348 0.94227207 -2.8612247 -0.058934174 -1.1862363 -0.15587732 1.6206102 1.1435587 0.009890974 1.9366639 -1.788477 -0.2749386 0.38034162 1.0458486 2.2536266 2.6161947 0.14811708 0.43559656 -1.2442455 -1.1888108 -0.92981 -1.9955264 0.9108183 -0.06871362 -0.038920477 1.8969876 -0.17773896 0.11358866 0.5536844 0.7952676 -0.15133667 4.131525 0.31766427 1.9859058 -2.6382527 -0.54529876 -3.3771987 -0.47648832 0.1295834 2.229334 1.323373	4-hydroxy-2-oxopentanoate is a 2-oxo monocarboxylic acid corresponding to the conjugate base of 4-hydroxy-2-oxopentanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 4-hydroxy-2-oxopentanoic acid.
638011	0.086808234 1.4734672 -0.9706832 -2.976 -3.1777744 -2.3874645 -2.4418273 1.3268856 -2.4588091 4.2160006 4.5736566 -2.54573 2.9590402 1.9778783 2.0534873 -3.0358229 2.9670281 -0.23082261 -5.7052827 -2.0510676 0.8412702 -2.3872147 -1.7889831 -3.7303095 -2.7145712 -1.044833 2.3724718 7.71358 -1.593883 -3.3693395 -1.038764 -0.25149685 0.38312098 1.2073535 5.2187386 3.2194252 0.5890972 1.0953819 1.2886922 0.37411094 2.9560993 -0.95044327 -0.129548 -3.0512774 -2.3720143 2.0124867 0.32730317 0.102626294 -0.12737633 1.5866724 3.6315856 -1.2222356 2.884612 3.218084 1.8791405 -0.19695482 -2.073866 -1.161005 -0.24663766 -2.8071687 2.7305598 -1.4624612 0.20462912 4.2976217 -2.9410436 2.4002728 1.8019744 -0.5618029 3.2690294 -1.6847831 3.2435446 1.731894 -5.2766585 0.6522862 -1.5831534 -0.106336504 -3.9056377 1.7540591 2.1024024 -0.6400194 -2.753196 -0.5218221 -1.1612288 3.046091 1.0715297 -0.70025676 -0.8103885 -2.1012435 2.1509275 -0.8399588 -0.81843746 1.2083583 3.7302144 1.3421208 -0.43831682 -0.1429852 2.1048424 -0.34611315 0.6801959 -1.4328777 1.9515646 -1.4254911 -2.698565 -1.628994 -2.2090766 2.0260487 -0.98073786 -0.6693568 2.683083 1.5959804 -1.8465152 1.0087569 -5.562741 -2.0999024 -1.3336334 -2.2185311 -1.6384838 3.1294148 2.3250108 5.1621995 3.376575 0.5767214 5.3356853 1.158635 1.1330206 -6.505366 4.32177 3.5496204 -1.2830878 3.2349217 1.9568139 -0.45298147 -4.6574516 2.7617872 3.0222425 -0.88104296 -0.8519659 0.6552341 8.148037 4.693464 -2.3874042 -0.29869866 -0.55197 3.5633059 2.9211159 -9.800652 -1.9793432 1.6386896 -4.827331 -0.32597458 -2.7768517 -0.38691837 -6.350545 2.6249952 2.950541 -1.4889545 1.3207949 4.041756 6.6832147 -2.7261984 -5.9422936 2.9959497 0.15820123 -4.0692997 1.4085487 0.3745251 0.4750515 4.850583 -3.6973155 0.46033016 1.6015409 5.9519916 -0.5889841 2.08516 -2.6328928 -0.9927739 4.812502 4.0313754 -2.0844014 -2.677412 0.33302566 -0.2854126 -4.1672277 -0.38426048 2.2956085 0.7011457 -3.6955593 0.4029735 -0.20695832 0.06466998 1.57624 4.986296 2.8459287 -1.4709712 1.5463705 1.4859774 4.00356 -0.34799105 1.8166809 2.5299716 0.19149578 0.6872196 1.3545073 2.2580583 -0.8740138 -0.681839 1.543943 -1.7662393 2.0842824 -0.15639113 -2.5268562 1.9737467 1.2314332 -3.7309577 2.3093565 -1.4227135 1.9512633 -1.4210057 2.3459685 -0.4301509 0.19228524 4.473098 -3.2155328 1.4611772 -3.8081653 3.3008826 -1.3512212 1.2202841 -0.4304884 2.0928407 0.33230993 1.4355643 -1.449447 -2.7450805 1.6326982 -0.12271246 0.12617588 -3.3162103 -3.0952456 -4.165438 -1.0929348 1.880492 0.35351425 -1.6123277 -1.2307433 2.1233902 -0.71246445 0.76130646 -2.3328607 3.7087612 1.1017624 0.319821 0.55030674 0.89694184 0.7178684 -1.8714206 2.2869864 -1.5668687 -0.8809582 -1.107262 -0.8322214 -4.3073125 -2.5078418 -0.64516574 -1.3750335 3.789245 2.5608559 2.1525054 2.4660146 -0.8780765 -2.1859286 -2.0298765 1.2936969 2.6907716 -1.0556304 2.3823788 -0.1194505 2.2505903 2.0298903 -0.1120239 -6.3239417 5.4359326 -2.8573477 -0.7127337 2.267436 -0.28106314 -0.48355868 -0.05635862 4.203097 3.8679776 3.5807934 1.5489281 2.1287644 0.9393312 -1.1363835 -2.3450444 0.046501905 1.627975 1.6386083 0.8242447	Geranial is a monoterpenoid that is (2E,6E)-octa-2,6-dienal substituted by methyl groups at positions 3 and 7. It has a role as a plant metabolite and a volatile oil component. It is an enal, a monoterpenoid and a polyprenal.
2723628	-0.24979173 4.176808 -3.2607884 1.4972036 -1.9008054 0.30557415 -0.47761944 0.6903353 0.89024895 -0.9236124 -0.026089147 -2.582662 1.5206801 3.7147827 -1.3664545 -0.03762369 1.6109588 2.442316 -2.072139 1.2575898 -1.7573397 -0.029471051 -1.0629683 -1.0226327 -1.6919225 -0.4392564 -0.6802637 0.9283057 -1.3915702 -1.732415 -1.429519 -0.4207277 1.7575054 3.1110744 1.7703279 1.5556152 0.034605205 -0.26413065 -0.80667543 0.09667441 1.3782911 -0.22081411 -0.48252958 -1.9383602 -1.826725 -0.920314 1.0413356 0.31065455 -0.79961383 -1.6213523 2.8310826 -1.0468296 0.23232655 2.1577475 -1.1942842 -1.0268905 0.2473188 -2.6855505 -0.6066656 0.50960577 -0.45539033 1.1774559 -0.7342802 0.9234618 -1.1667242 0.81616557 0.061893802 3.3874881 -0.9155121 -0.42106137 0.34073135 1.2036619 -0.76769185 -2.2683358 1.3851236 -2.3912358 -2.0901034 1.9535022 3.8892045 4.190811 1.2700666 -2.9961073 1.1538996 3.679172 -0.84225905 -0.26202556 1.6068382 0.1337451 2.8372698 -3.270793 -1.1824236 0.1034596 -0.19439426 0.5695478 -2.7792835 2.4017954 0.38277066 -1.1932986 -1.053375 -0.19735858 -1.4665643 -1.9584625 -2.9507108 -0.29802358 2.5701413 -0.5248735 1.7285691 -1.9290662 -1.2125163 3.4135876 -1.4090515 -1.7472476 -1.4007983 -0.26597187 1.7938836 0.56970274 0.7849746 -1.98963 1.4429483 1.8300631 0.93209994 -1.1755842 -5.1159773 -2.3256211 3.1592295 -3.016322 4.9571824 0.82055914 2.0006695 4.3010793 2.7976537 -2.5680144 -2.830325 0.32468277 5.227914 -0.05594079 2.882295 0.3119263 1.4701042 4.110212 -0.11668511 -0.9144132 0.38115835 2.9308486 2.194525 1.3836745 -1.8729038 2.823326 -0.6024184 -0.7491832 1.1055495 0.80360466 -6.5449195 -0.87749213 -0.1592608 -2.2632425 2.8007357 0.25831467 0.38862285 -2.4276278 0.2732459 1.3425142 -5.6699567 0.67137754 1.1864483 -2.4796994 3.4627037 1.4997774 -1.6537324 -1.9943013 -1.7275838 -0.026032299 2.4457004 -1.7773658 1.0330504 -1.0904949 0.51767445 2.0894182 1.0345936 3.4132295 0.44494498 -0.6152764 -1.2204212 -1.7184446 1.6459928 -2.9512768 -1.6935117 2.764537 1.3904233 -0.67411196 4.284522 2.5432358 1.2194617 -1.42042 -2.2064433 1.1440108 2.4264133 -1.1134467 -0.42577934 -0.3821104 -0.32546717 -3.244217 1.9110281 2.338935 0.9382649 1.8162862 1.0104628 -3.0764205 1.5667076 1.2714055 1.6032758 2.880026 2.7495642 0.81809974 3.4886365 0.048135675 -0.14556986 0.2365916 -1.5624381 0.48491955 2.0210805 -5.2482142 -0.9201423 -1.6754909 -3.4926507 -2.215304 2.1563358 -3.4388962 -0.07003855 -2.8330863 0.100264214 2.0742142 1.895405 -0.6614316 0.041673657 -0.23023844 0.584237 0.40287477 2.2828472 -0.76554275 1.569697 -5.0047374 -2.9398713 0.123820364 -0.84150624 -2.3397968 2.5661445 1.2418556 0.043314427 0.5947469 4.2604833 1.5154442 0.15367877 0.4533288 -1.2304521 1.4999588 2.0883927 -2.7141814 0.1487977 -1.8483846 -0.10316727 -1.5770961 -4.2329183 1.3118571 -3.6419418 -0.7402297 0.23452736 0.104727656 1.6068673 0.60045093 0.9186921 -0.026931219 -0.2756195 3.287688 1.1133673 -1.5463305 2.2310176 1.1308682 -0.8791808 -3.3399682 -3.4847424 -3.13795 -3.2018073 1.0734822 2.8863509 -2.54851 -1.8776485 1.0698717 1.9027209 -0.18684971 -0.40631366 -1.0441817 3.6751804 -1.5023164 1.5278493 -1.3799031 1.768908 -1.3319331 0.68140143 0.45834327	2-thiobarbituric acid is a barbiturate, the structure of which is that of barbituric acid in which the oxygen at C-2 is replaced by sulfur. It has a role as a reagent and an allergen.
49859611	3.315504 3.857401 2.4177606 -1.9064201 -2.129634 -5.2614574 0.3916418 3.2772636 0.42991814 3.6355877 6.349463 -1.191181 -0.06101846 1.156151 -0.44360632 -3.8425183 2.0341315 0.32454738 -6.6410604 1.9735223 -6.709993 -5.685613 -3.2153842 -3.8198664 -5.9899645 0.42319405 2.3954854 3.6734498 -3.2337358 -2.274354 -1.4872758 -1.4855299 0.9057132 5.157438 4.0673556 3.9511788 3.0467446 2.6757557 -1.8178247 3.600887 -3.7511969 -0.36706457 -1.0896746 -3.6214585 -2.8623273 2.1758595 4.174795 -1.3721559 -2.597714 -0.21047917 7.548833 0.25880998 3.5857518 2.2463417 5.1761603 1.508787 1.8393289 -0.59404343 -2.9170845 -2.87397 3.6625307 -3.0816538 2.1561053 3.6414342 1.2078134 -0.08920446 3.7125964 -0.20985432 2.8513162 -0.4353919 0.10972177 4.135008 -5.875654 1.6521636 -0.92235214 0.62502855 -5.1910133 -0.521751 1.8484635 0.7292463 -1.5268847 -3.1217961 -0.895919 -0.25632396 0.6994162 -1.7797498 3.8578396 4.2147427 3.291447 0.81672496 -1.484016 -1.0010397 1.0168946 0.8296759 -3.0261767 2.946609 5.8695297 1.1313269 2.2184353 1.5390354 4.2506332 2.009654 -0.7736695 -1.7775141 -3.0163794 -1.5734185 -2.7180336 -0.11487943 3.1497898 5.394337 -5.369258 -3.7517555 -2.6593072 -0.45993134 3.1414094 1.6577213 -0.9295865 -2.5678155 2.551133 1.5440048 4.848664 -1.9905115 -5.6720486 -1.1213804 0.7496067 -5.0395513 4.900757 5.137878 0.51781404 4.89778 2.8570971 -0.6134027 -4.5824027 2.4587135 4.465465 1.1065184 2.9698076 0.70298076 6.859625 1.8388314 -2.2221544 -2.2802265 0.83225346 4.5480413 6.8535724 -7.248488 -0.26136202 5.1851964 -3.1276307 0.8733115 1.9224678 0.51592773 -6.1851077 -0.07592461 -0.03556251 1.5753727 2.8642328 4.546096 4.2423425 -1.0905904 -1.8207525 2.589136 -3.7658246 -3.4501967 0.9919352 -2.4143102 4.2847056 2.3154578 -6.1424723 -0.3172714 3.096702 6.2182455 1.2332757 -1.6457555 0.076629065 -2.8321266 7.7489114 4.5505576 1.6585386 -1.9707966 1.8111602 -0.71607363 -2.9874005 0.3989164 0.27872062 -1.4533094 -0.8729442 0.6530019 2.4183116 1.1700917 1.806251 4.9489336 1.9297588 -1.304139 -0.9511356 2.2324443 2.5405128 -1.0901173 -2.0746713 -0.3806269 -4.165919 -1.1812882 2.9215345 3.8867967 -0.63486826 1.992106 0.7664116 0.7352553 4.1767535 3.58299 1.2559818 0.14600608 -1.4883118 0.7082247 0.22706491 1.5618647 -2.0352006 2.567124 4.9017873 2.3645892 -0.49803445 -1.2985681 -1.6436274 2.089623 -4.3086147 -4.596562 0.08928369 1.1717645 -0.86235505 -0.35311136 -0.2501686 5.1975403 -1.3897427 -0.8373737 1.5826231 -0.9358913 3.8340046 -2.431723 0.76997375 -1.2458404 3.0174296 2.4087195 0.49961174 -3.401037 4.54559 0.72731054 0.021752961 1.5467527 -0.29564694 0.5509045 3.13392 2.8303454 1.1490324 0.63312435 -2.1530173 0.9809781 1.2017702 -3.8842926 1.0070866 0.88290256 0.84025866 -0.27087155 -0.16860318 -2.0625632 1.6562397 -0.6376722 1.3479401 0.14534065 3.8702555 -3.176251 1.3273396 1.47835 3.961342 0.25261176 5.1742187 1.5492699 0.02426228 -3.2915242 -0.65385765 0.98868346 0.12393632 -2.0127776 -5.8024006 -0.26456824 4.580237 -1.9440922 -0.70695156 -1.4733479 2.6003606 0.48535222 6.380529 1.0046066 5.176448 -2.6733909 -0.43288743 -4.8723445 -2.8944023 4.5449567 3.510435 1.8214548	(R)-4-phosphonatopantoate(3-) is trianion of (R)-5-phosphopantoic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3 It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a (R)-4-phosphopantoic acid.
176983	2.7453065 2.6133695 -2.769598 -1.2414533 -2.6974635 -1.0343169 -4.1274934 0.67441493 -0.2467117 4.3042426 0.79110986 -2.80962 1.7444494 7.117653 1.7162101 -0.07889368 3.4570076 -1.5946355 -1.772232 2.729876 -2.273223 -2.8001795 -3.615211 -2.3317513 -1.9830728 -0.06699546 0.078309014 6.214657 -0.24557054 -1.5416026 -0.33490342 -0.4420635 0.17936704 1.7140752 3.2725804 0.76064956 0.36180827 1.8383925 -0.8322489 1.1439022 -0.96215266 1.3606956 4.358752 -0.5929572 0.6680984 -2.3826754 1.8354475 -2.9382026 -1.1403707 1.840847 3.5135572 -2.899769 1.6357676 0.68963814 2.0332499 1.3271916 -0.3249114 -0.029517412 -0.41872135 0.53803575 0.98286104 -2.5066109 -2.1898134 2.540645 -0.6340305 1.069135 -0.65111184 2.5587134 0.03959325 -0.4768374 1.7451066 2.3151908 -2.3102903 -2.0276299 0.9362244 -2.000302 -2.6473584 2.7197254 3.2432637 2.7642431 -2.0935638 -1.1336497 1.0416565 2.7855663 1.3346847 -2.2683868 0.77643806 -2.0109155 5.50519 -2.4524596 -0.48148495 0.55869895 0.34443083 1.6163602 -1.2481616 0.8251604 0.009899452 -0.88873374 -2.2151728 -0.76202047 0.78653806 -4.4856434 -3.783196 -0.55342627 1.9290624 -0.43818784 -1.6874274 -2.783674 -0.1598824 1.527118 -0.7976492 -0.062476248 -1.4708663 0.2837404 1.8541358 -1.4092802 1.619213 -0.8129962 2.6205108 2.5343542 1.0834162 0.37688372 0.08332458 -1.385095 1.514053 -3.5854988 2.9601078 0.9051835 -1.1354134 2.7946975 2.8453898 1.3685929 -5.2050934 0.6711825 3.3730545 1.6293147 0.4666376 2.1900105 3.7875137 3.9080844 -2.300097 -0.8647664 -2.059409 2.3755956 0.88327336 -4.2132 -0.55513644 0.6624627 -2.4527676 1.0989287 -1.7075788 -1.9653827 -4.7847037 1.4070241 1.8098792 -1.1360347 1.7533405 2.6441476 0.75828964 -1.6464273 -1.9855877 1.0829513 -1.6780856 -2.6031184 -1.5001816 -1.0990561 0.46226263 1.605619 -1.7034433 -0.40821242 -1.3032203 0.49120414 0.72593915 1.4966697 0.21455319 -1.3168405 -0.23316528 2.74282 0.99516314 0.9195785 2.9658296 1.3509781 -1.3391963 -1.9041684 2.3866177 -2.1393447 -5.411235 1.348666 -0.37164176 1.1489346 2.8204029 1.6660415 1.5430377 -1.1385357 -1.6213018 -0.5868927 2.1776052 -1.2572118 0.91335356 0.86321217 -0.05905366 -2.680354 1.9515023 2.7476494 -0.5516845 0.37754443 1.9678311 -2.2484705 2.469124 2.490554 0.12599932 1.9045166 -0.8428472 -0.6996244 0.84630746 0.33504975 -0.74514616 -1.0016176 1.0285182 -1.463769 0.9764457 -0.15063357 -2.0012755 0.76768076 -2.6891108 -0.5722971 0.7878587 0.27353364 -0.5502225 -0.8347022 1.007388 1.3985008 2.5671172 -4.001296 1.8490666 1.2338698 1.009223 -0.7396114 0.59343576 -2.592921 -1.5212344 -0.6738328 -0.9222029 0.06429246 -2.5502474 -1.4222306 0.9500731 0.8890908 -0.5353196 -2.1008887 -0.25621748 2.2251143 0.56989044 0.27159116 0.50747836 1.4288721 2.284879 -1.282356 1.492099 -0.8227974 -2.6297226 -0.19873665 -3.4010623 -1.4893987 -4.8412294 -0.53604573 0.32905287 -0.35323113 -0.98678064 0.97477716 -1.3903623 0.58895725 -0.61615145 3.369624 -0.45519033 -4.7702723 1.0438946 1.8033227 -0.25643033 -1.9515378 -4.9345846 -0.6805737 -1.1294086 0.99431914 -0.19507307 -3.7094526 -1.9712213 -0.05266781 0.62180173 0.9719405 -0.51448536 0.44345415 2.511702 0.2533149 -1.5130683 -4.0711946 1.7043685 -0.41165036 -1.6738571 2.6968608	P-mentha-1,3,8-triene is a monoterpene that is cyclohexa-1,3-diene substituted at positions 1 and 4 by methyl and prop-1-en-2-yl groups respectively. It has a role as a plant metabolite, a human xenobiotic metabolite and a volatile oil component. It is a monoterpene and a cyclohexadiene. It derives from a p-menthane.
75551	-0.8404961 0.53053796 -0.17770544 -0.3150508 0.41271043 -1.671357 -0.6208589 -0.22239357 -1.0509397 1.0819902 0.51867944 -1.7756037 0.29739732 0.71592855 0.49008363 -0.21209094 1.1262677 -1.1024994 -2.9649515 1.746575 -0.99829614 -1.3259785 -1.1690931 -2.5004976 -0.6835725 1.3115524 -0.030703455 2.0610611 -1.3174372 -2.6924043 -1.1822283 -0.479818 0.19975404 3.199313 1.3250812 1.3699331 -2.1826622 2.3212907 0.9346036 1.9425814 -0.6345028 0.32936162 0.47735578 1.6438607 -2.0956862 -0.12609144 1.0880086 -0.16317539 -0.2004581 0.9694157 1.0890625 -0.27274272 0.9182285 2.0164557 1.3741102 -0.09129274 0.82404065 0.360678 -0.22062832 -1.044926 -0.65887237 -2.2065408 1.0667824 3.1854477 -1.6303332 0.0092642605 -0.15791768 0.51829964 -0.75307053 0.15587503 0.83041644 1.0695219 -1.6788309 -0.13043626 -0.4609008 -0.76396805 -1.3933104 -0.93672645 0.006039137 0.1732275 -1.3131361 0.09656933 -0.59802455 1.9517566 0.46519873 -0.80060714 -1.2409949 0.8190829 0.4533062 -0.08845426 -1.0593659 1.4129491 0.5723333 1.6042308 -0.26819286 -0.13257772 -0.3049006 -1.0756309 0.3710621 0.069419526 0.30435133 0.5814208 -0.31146878 -0.09706398 -0.7241535 0.096518576 -0.5863579 0.5257176 -0.6014688 2.1901565 -0.47960955 -0.54273003 -1.8733814 -0.6800349 -0.9832359 -1.048708 0.5366055 1.167841 0.9356893 0.9599035 -0.025396893 1.0855976 -0.49628606 -0.945418 0.60119486 -1.1033565 2.5549748 0.90343666 -0.7649252 0.6660326 1.3170142 0.25876176 -1.4580172 2.0194147 0.6194126 0.19713873 -0.2350125 0.78213763 3.3300526 1.1407179 -0.79718155 -0.24943733 -0.11397886 1.8990414 2.5875401 -1.6224067 -1.0411785 1.6963975 -1.488461 0.97298425 -0.5374849 -0.2201213 -1.787079 0.66121507 0.022494093 -0.48533365 0.43495175 1.3898056 2.3735647 -1.0072734 -3.640972 0.6179468 -0.9402184 -1.1643705 0.02940049 -1.4220005 2.585144 2.3189416 -1.350057 0.48765507 -0.10407695 0.6165783 0.6902766 0.8150984 0.040764637 -0.36732942 3.1893513 1.9949732 -1.1494892 -1.698219 1.1465678 -0.92906713 -0.79715943 0.6620029 1.7559384 0.902591 -2.0115204 -0.70520246 0.7916529 1.1705842 2.5065196 1.2418848 0.51966715 -1.5446968 -0.71607506 0.6138991 0.54566276 0.36856472 1.744877 -1.1157722 -1.6899068 -0.5342592 0.2899123 1.8523912 -1.5788821 -0.78760165 0.77320963 0.25737768 1.1226969 0.5335264 -0.40244827 0.68336856 0.4307691 -0.45991492 2.488881 0.9148443 -2.2277381 -0.13452616 1.2875857 -0.064545974 -0.6954861 1.1886162 -1.1915843 1.5264455 -3.2274976 0.20589949 0.11943384 0.7687556 -1.2196534 0.4923252 0.9327842 0.8179965 -1.686022 -0.9471688 -0.07895603 1.091887 1.0647106 -0.06659101 -0.6253892 -0.017333627 0.7569453 0.4647609 0.7111403 -0.3194118 0.1322521 -1.6716436 1.8109679 -0.56430596 -1.2101848 -0.064368725 1.6555831 -0.03840717 -0.68643814 0.32379583 -0.2935324 -0.40870142 2.2134995 -1.7336619 -0.7097686 -0.6955934 1.0350724 -1.3456312 -2.076097 -1.5600055 -0.142037 0.6105374 2.179214 -0.47002217 2.3299809 -0.23166758 -0.21510458 -0.37127945 2.4059064 2.585572 1.5475242 -0.28764766 -0.3499263 -0.66773206 -0.76584476 -1.7785511 -1.5429771 -0.73887765 -0.14837754 0.1930072 1.0306398 0.055886287 0.75719213 0.3206912 1.3040072 0.3452112 3.8077803 -0.3586269 1.2662418 -1.3035983 -0.27647853 -1.5453422 -0.1974577 0.44696736 2.3373148 0.41482168	(methylthio)acetic acid is a sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent. It has a role as a xenobiotic metabolite. It is a sulfur-containing carboxylic acid, a monocarboxylic acid and a methyl sulfide. It derives from a thioglycolic acid. It is a conjugate acid of a (methylthio)acetate.
57339321	6.1800933 5.905483 -3.713687 -4.821973 -7.172128 -5.722667 -5.779188 -0.29496434 -0.74583596 9.165634 8.516485 -8.193186 0.7229884 11.57916 1.5332066 -1.5050335 8.836438 -1.8246297 -8.615703 3.8486166 -7.64797 -8.696829 -9.236059 -4.2812924 -8.627563 1.294429 1.3459873 19.410133 -1.3891872 -6.296612 0.48412445 0.7565299 -1.4425111 6.341966 12.923303 2.4900284 -1.3637645 3.570124 -4.3530083 2.318078 -3.8011065 0.07679245 11.189017 -3.6085682 -3.4504023 -3.0924253 4.2041426 -2.3833215 -2.4472592 5.1812286 8.213728 -3.9530613 5.644391 2.9422636 2.5089943 5.708651 1.219399 3.2877386 -1.5285482 -1.7510674 5.029527 -7.7490444 -3.8156586 10.094351 -3.8386202 0.831709 4.7872295 3.5748703 4.3100796 -3.1731308 -2.1394324 3.7375224 -7.1575885 -3.210782 3.4015079 -5.6018066 -3.8431778 11.340986 5.816817 3.3011105 -4.933722 -3.389021 -2.2093744 8.203033 4.8689017 -6.969679 2.8505087 -4.6552935 14.919844 -6.0491257 2.987502 -1.872702 -2.320021 2.040986 -4.0848737 6.119981 -0.56171 1.7123197 -3.6948776 -2.4371052 2.2423446 -11.774912 -9.326335 -0.8999066 3.3106174 4.292626 -8.368327 -7.978229 -4.1424794 8.376355 -9.038847 1.9092647 -0.36100748 -1.0879679 5.9634333 -5.8714657 -1.7890723 -0.56447685 7.2093105 10.544979 5.3160176 2.8175476 -1.2365127 -2.2536519 7.3740897 -13.844075 12.303841 7.268114 -4.123561 8.759439 6.9014435 1.0827999 -12.700647 2.5768206 10.015335 3.232972 5.2772393 6.056718 13.335297 9.225609 -7.6038523 -0.07640351 -0.7462962 8.689747 1.0818819 -9.878176 -5.8979206 5.2793374 -5.52839 -0.7951534 -6.389861 -3.434092 -10.649848 3.9565866 5.690443 -4.6645303 6.360509 5.130146 8.010872 -4.9703507 -8.561743 3.990434 -6.7887325 -7.7306943 -10.296112 -4.4272146 7.011059 3.7923672 -5.5057907 -1.3804573 -1.244086 6.6149335 0.72899956 3.2717917 -4.6706448 -5.324787 0.9872001 10.801829 -3.134369 -0.032263413 -0.10369231 6.125124 -9.156197 -0.8093735 6.1145215 0.51415724 -4.1599874 2.3511684 2.6428132 4.382402 7.373396 9.736891 7.8552084 -6.984013 0.38626373 1.6800604 9.976184 0.40731925 2.204676 4.193986 2.384353 0.16663963 7.158283 9.32818 3.2611644 5.4932337 5.6839194 -2.2511916 1.9529209 5.6487923 -1.5374489 -1.486257 -4.2474313 -7.1036186 4.452009 1.627258 1.6762673 -5.4389896 -0.1492027 2.4139695 5.637926 -3.8890202 -6.55579 2.0793612 -2.885028 -5.743346 -2.2330885 0.6633049 -2.4583538 4.600943 0.005942136 -0.15190947 3.948696 -3.4925826 4.7799354 2.804666 4.1063147 -1.4225065 -0.46514136 -9.678428 -6.0339108 -1.5337265 -5.695208 1.3809881 -6.1021867 -0.07182887 0.7508633 6.527846 -4.200153 -3.2017198 4.8336406 2.0089014 -1.427569 2.5078495 -1.371925 6.131588 7.37917 -4.673191 1.9387511 0.7196475 -6.80146 -0.9477137 -5.8473234 1.5946896 -7.0517488 -1.5602698 2.0916429 -0.11837393 6.8787336 -0.26130483 -1.9481676 -2.9859362 -1.8099936 11.384774 7.2322035 -1.6372114 0.11526753 -0.069868974 -2.4916577 -8.078797 -14.853201 -0.66578573 -2.1424897 0.9384968 2.933043 -8.071421 -10.559248 -1.5579594 11.957651 5.2209854 6.300986 0.5083948 12.174313 0.6082805 -4.5030727 -13.920896 1.4447557 -2.4748917 1.0327053 6.48256	3-dehydro-4-carboxyzymosterol(1-) is a steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dehydro-4-carboxyzymosterol.
447568	0.65212345 5.876639 1.2913141 0.97499055 0.98996246 -10.016457 1.8766727 1.8359101 5.5332417 2.5532582 1.1133752 -3.3685114 -3.234037 4.099072 1.6853348 -0.98782974 2.4530122 -2.2342777 -11.543904 6.003139 -3.4647818 -7.1804066 -6.3988276 -2.119554 -5.499676 1.5107816 0.28664705 3.0547886 0.0070073605 -2.6791396 0.035429195 0.602813 2.0872185 3.9350114 7.837209 0.63282967 -0.8893122 4.5667734 0.5023061 -0.9705442 -5.548236 2.615663 -1.5694993 -0.7497772 -3.4678545 0.9088696 1.2823944 1.2696772 -0.7767986 6.2167497 4.3585677 -1.2337803 4.0469055 1.4563379 7.119558 -0.6190371 -1.9445603 2.6196306 -2.9722385 -2.2040524 2.4608996 -3.8144066 1.9724942 4.837562 -2.1732123 0.36093515 1.1436237 1.6308279 0.80071485 -2.3937593 0.6853539 2.8063107 -5.1571465 2.9752295 1.4225303 -1.2506117 -6.9223385 5.0078588 -0.5819412 0.90940964 -2.1348157 -3.4939225 -2.108956 0.31463963 -0.020016566 -0.4483364 5.734058 1.3439773 3.7497206 -1.8459289 -1.1409512 -0.7089385 1.0360563 0.49973232 -1.2987095 -1.1452236 6.1570716 0.071462885 1.5519522 -1.3883818 4.645613 1.4222032 -6.690341 -0.7555871 2.8008804 0.34231332 0.98234737 0.9980932 2.326624 2.7852867 -3.8607585 1.1805127 1.2149628 -0.69854164 6.2199044 -3.424648 -1.9068964 0.4346033 4.5594425 3.0658188 4.7424717 1.0217766 -8.285319 -1.0254197 2.2845337 -7.3070674 7.159705 4.4756417 -4.449263 4.5688167 0.91852015 2.5295687 -5.371249 6.6239204 10.649594 1.0957364 4.9496093 -0.74532115 7.0443373 5.8158946 -1.7274483 0.33170506 1.1396025 2.3138998 9.889785 -3.6064994 -3.3170757 7.927145 -6.1394577 1.8031293 5.6676297 1.4268831 -6.483134 0.6122446 -0.7608223 3.8877976 8.400036 5.3835006 8.318956 -2.6926804 -6.7200727 0.97600263 -5.748239 -0.40772945 2.2131166 -2.309617 12.781295 2.4972856 -4.774662 -0.85038203 4.157722 5.5301757 4.652048 -1.6119292 -1.6478454 0.3177746 6.971963 4.28476 1.0032479 0.98255235 -4.342371 0.51893497 -4.3970823 -0.65518886 2.1455948 -0.9258377 2.8892817 -4.1329336 0.8455353 -1.5908748 3.2420099 3.4576712 1.99181 1.2667859 0.054733068 4.367966 1.6619737 0.04441674 -1.5975769 -0.008970067 -1.8974849 -1.575587 3.9613538 5.008299 3.2567272 0.88072747 -0.91894263 0.23226556 1.3318326 4.884704 1.9676962 -0.3793201 -3.4478343 -0.8794193 -2.1735 3.180909 -1.2296318 1.9146881 4.498604 -2.6252947 -2.7042246 -1.9997984 -0.3067316 4.610567 -1.6956377 -5.353367 -4.264584 0.7258834 1.5574839 0.25379092 0.6271408 2.0596476 0.4415215 2.0750186 -2.3264055 -0.44231436 5.47811 -1.1838597 -4.783156 -2.790727 -1.679154 -0.779791 -1.110596 -0.3783751 4.9183407 0.38456494 -0.54631805 -3.340785 0.14637756 -1.3055744 1.6222631 1.5006326 -2.3307848 2.1343493 2.4823954 4.384361 -0.7735441 -7.2974324 -3.1992674 1.8700976 -3.3294222 -2.1848605 0.84491724 0.08165403 1.7029694 -2.0931733 3.871653 0.29894662 2.4813542 -1.0559692 0.48909917 1.7611957 1.6985416 -2.9491315 6.857848 7.159053 -0.7553929 -5.5432787 2.126374 2.4790974 2.3348858 -2.9303627 -1.3372451 -0.39780688 3.391178 -5.266969 -1.006874 -2.5316076 4.4573946 0.68341 1.4589083 -3.9353623 6.283645 -1.0540551 1.451857 -4.9908657 -2.161381 -0.046420246 3.6010861 3.0289083	Beta-D-arabinofuranose 5-phosphate is an D-arabinose 5-phosphate that is beta-D-arabinofuranose attached to a phospahte group at position 5. It derives from a beta-D-arabinofuranose.
137333847	7.3891253 4.8509765 0.24585415 -6.105752 -8.510135 -5.7063293 -3.772323 -1.3490026 2.009082 10.224096 10.80333 -9.701253 -1.6806506 11.209886 2.7316866 -1.6857673 13.038623 -3.74058 -10.681095 3.3778129 -5.982566 -12.492002 -9.94915 -1.5268512 -11.122758 2.6992424 1.030943 19.902555 -2.1435246 -7.976657 1.9807951 1.8107942 -2.4231725 7.203049 14.436843 -0.08317897 -2.2808964 6.088986 -5.4566584 1.700341 -5.609709 2.3573449 14.741934 -4.522988 -5.194669 -0.81033736 1.6709869 -0.060054053 -3.8029969 4.348731 8.812762 -6.221393 4.978612 2.9731877 3.713192 9.945288 -0.16617379 9.19472 -1.7928607 -3.582449 10.4216175 -10.97938 -1.9695472 17.132334 -5.5888023 -2.2347248 4.8465877 2.5264423 5.399122 -5.6776304 -5.5224266 1.6025176 -12.544997 -2.3395743 3.7281926 -4.6539917 -1.292214 12.234783 4.4226027 3.8460386 -5.5688653 -2.852801 -2.7795744 10.184172 4.306135 -7.8547215 4.1246967 -5.0071297 12.9925 -2.757972 5.393219 -2.1775017 -4.017433 2.6280758 -2.7106106 7.2681975 0.67340064 4.0353665 -6.542677 -2.9488537 3.5022383 -9.564574 -8.794802 1.5316066 4.190346 7.457663 -8.796861 -10.05532 -3.8551536 11.492044 -9.60942 5.86264 2.2428534 -1.0048354 8.819885 -6.5415115 -1.3731266 -1.4656079 8.466749 11.646128 4.9751854 5.0447173 -2.6641388 -1.4119222 9.625355 -15.236531 11.810653 7.28858 -4.4410186 9.956062 2.5215578 1.1829171 -13.948824 3.329921 10.850453 2.8866704 4.7971525 4.2540345 16.515842 7.813411 -8.80791 -0.5081404 2.1361961 7.1230927 2.527419 -12.565956 -8.3910885 6.36579 -5.7162323 -0.862697 -9.003232 -2.0941296 -9.515567 5.1601906 8.792339 -1.4382641 5.1869607 7.335157 11.655281 -3.9339764 -8.390469 2.664179 -6.6835165 -6.888179 -14.222798 -1.4935861 10.854253 3.815107 -8.032544 -3.6878228 1.434852 9.576546 -0.3626656 1.772213 -4.937095 -4.638063 1.7780493 11.814947 -5.0684633 -1.8324113 -4.6360188 6.254344 -9.4303055 1.477692 7.3122535 2.0753498 -5.3763866 1.9207785 4.5099006 3.9865582 9.119355 9.172466 6.8457403 -8.78844 4.7563543 2.6849043 11.008822 -0.15614434 3.7109606 4.48497 2.3350334 5.101671 7.1713066 11.64587 4.631534 3.8314419 8.999235 -1.56949 4.20574 6.9819913 -0.56258863 -3.1748753 -9.041267 -10.335892 4.385824 1.7463042 0.7820864 -4.8552637 3.332347 4.3818083 6.195037 -3.888457 -7.350482 0.45829195 -2.1990032 -9.274093 -5.3708878 3.8879335 -0.7128402 10.085407 -1.1303568 0.7047641 2.132963 -3.9528213 4.491579 3.4451537 4.6286235 -1.4493095 -4.0774236 -12.454494 -5.204841 1.4402235 -5.966132 1.7646227 -7.2935967 -1.0364534 -2.5098085 6.9723105 -6.136777 -4.144003 4.028587 1.2111216 -2.9246013 4.0825043 0.19958644 10.021288 5.8985844 -4.458626 1.766188 0.7474024 -8.61372 -0.1370031 -6.550536 1.5424696 -3.5152984 -3.392331 2.6142836 -0.16252977 7.9762764 -4.5296307 -1.4559547 -3.1555767 -4.0317574 12.710189 8.90707 0.062864125 -2.3052778 2.7285967 -2.7506185 -6.937096 -14.251402 -1.0251379 -2.6706338 -0.6753248 1.7525076 -7.529744 -13.618199 -0.632807 12.332012 5.937806 9.926501 -1.8290415 17.112652 2.4957225 -6.7794666 -16.668058 0.123408884 -3.3844838 4.9068837 7.10686	3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oate is a steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid. The major species at pH 7.3. It is a 3beta-sterol, a pentacyclic triterpenoid, a member of phytosterols and a steroid acid anion. It is a conjugate base of a 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid. It derives from a hydride of a lanostane.
23724539	3.9501405 6.8726206 -4.664763 -0.7411106 -6.3323507 -9.391857 -10.303275 -0.5208238 4.0722637 9.399434 0.56481373 -1.4921759 -3.0962057 14.0997925 1.5665762 3.260154 12.04005 -0.43731168 -16.980915 9.484848 -6.519775 -12.374078 -10.461483 -3.6683447 -9.504814 2.2733073 -0.3751681 14.155688 0.043552093 -7.2872286 2.8053627 0.07091861 1.6138654 8.828775 17.003391 -3.0932882 -1.1342539 6.549582 -4.5186815 -3.9608512 -8.809496 5.958306 10.27379 -1.0858709 -1.6103718 -7.795831 3.9655437 -1.9842747 -2.4310765 9.600204 10.231772 -6.7712717 9.182298 -1.6715142 5.1069508 5.8630824 -3.2856326 5.141559 -4.2663507 0.69951725 5.8058963 -5.1580625 -3.4665432 14.469181 -4.810869 -1.708633 2.7540462 8.756345 2.7064493 -4.8248158 -3.0145497 8.146348 -9.8933735 -0.46247593 1.4888656 -6.376284 -8.58677 11.30926 4.9582033 7.754285 -8.599694 -3.6650841 3.0274885 9.921459 3.5551472 -10.694005 6.211096 -7.616662 15.247754 -6.794148 -0.16697063 -2.7706428 -2.4632373 3.7397652 -5.0737343 3.6915538 -0.40040332 -0.09341564 -2.8185701 -5.497742 5.8910027 -9.668633 -11.251304 -1.7066219 11.979901 4.9544554 -5.7232437 -7.090021 -6.7622914 7.8640094 -6.843242 -0.98414946 3.6554072 -1.9503429 11.992882 -9.917885 1.846424 3.5563812 10.13746 5.7910337 3.1989775 0.00070253015 -6.1718383 -3.272234 9.597955 -15.305736 17.569927 4.3688064 -8.679147 9.550559 5.1125464 3.8993866 -15.55085 9.108673 18.54891 3.2866235 6.1528287 2.4419663 8.171728 13.138357 -1.9492681 0.5823084 0.76091564 4.259867 6.1756325 -4.0995455 -8.845294 12.051713 -10.883865 2.619808 1.6221248 -1.4056762 -10.51626 3.3156855 1.6869693 -2.109481 12.369284 5.37311 6.88866 -6.4706173 -13.212967 0.5602606 -6.9879375 -1.2758454 -5.575883 -5.511744 17.820618 9.3769455 -9.189513 -5.390073 0.11110848 6.7301173 5.1687136 0.3532135 -1.882401 -3.721259 2.2389212 8.607616 -1.7823803 4.701749 -2.0473156 2.7854478 -8.259037 -1.144602 3.8752096 -5.924539 -4.094579 -1.8860977 2.0486336 1.1396716 9.837541 6.11907 3.160098 -2.0586917 1.042073 3.3048146 4.843061 -0.07900767 3.979367 5.5147166 5.009756 -2.491258 6.6530037 10.871871 4.568758 3.7376053 0.5039498 -2.6604466 2.0708961 5.7068853 4.948272 1.2552195 -2.7504976 -4.1442456 2.5600219 7.212371 0.46062276 -2.2069178 -1.7030988 -4.1268916 4.5739446 -8.575297 -2.014168 0.60388 -2.445412 -7.3565173 -7.4647045 -0.60763085 0.2777598 2.0897608 1.1783503 0.5104017 6.674753 1.0300753 -0.55355084 3.609869 3.92744 1.8662895 -3.690935 -8.182227 -4.7241597 -7.517691 -6.5738883 2.6404457 -2.0991726 -2.1197958 2.0239124 0.78763026 -3.9407337 -10.166512 7.093447 3.5407116 0.73078984 7.3301196 3.1970718 7.380321 8.587057 -11.167852 -1.0768778 0.5792617 -11.4003935 1.828064 -9.768174 -2.776248 -9.029343 -4.914117 4.0837555 -3.4627945 7.530592 2.334192 -0.26725867 -2.2168825 -1.302519 5.1729317 9.827394 -3.2810519 0.019806933 -1.2313299 -3.343727 -2.75047 -11.361138 -6.955994 -1.2494415 4.9261518 1.2868344 -12.248774 -11.200042 -4.5988493 9.7872715 5.23734 -0.25929394 -6.129312 16.26112 -1.8713807 -3.973627 -15.578188 2.754851 -4.952513 1.4186349 8.243744	Borrelidin is a macrolide that is isolated from several Streptomyces species and displays antibiotic, antineoplastic and antimalarial properties. It has a role as a bacterial metabolite, an antimicrobial agent, an antifungal agent, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is a macrolide, a monocarboxylic acid, a secondary alcohol, a diol and an aliphatic nitrile.
138787	2.3136768 -0.9472278 -0.06785731 0.81372714 -5.2172914 1.718652 -2.4601986 -0.6164062 -2.2073984 6.463743 3.1196434 -0.17029762 4.4659605 1.8145432 -0.087544195 -3.1802332 8.036697 1.1586576 -8.145438 1.2368547 -0.09087722 -0.2662121 0.102589 -5.2892613 -4.8403296 -0.0035859868 0.15780912 7.377224 -3.0412 -5.3454156 -0.4290258 -0.13249823 0.2541269 7.056654 5.1666694 0.94032294 2.6889734 3.0625834 1.1176932 0.14736745 -0.23229063 -1.9884281 1.1956242 -3.2443569 -3.438961 -0.7813361 3.405047 -1.3725817 -1.468667 1.016489 4.2562447 0.85972404 3.9641843 2.3364575 0.23778133 3.3483114 1.611253 -1.2115452 -0.37696558 -3.3599317 1.3863156 -6.2675276 1.8836467 8.232139 1.9853518 -0.09791874 2.0167615 -1.5628176 0.87409335 0.9525618 -0.31965327 2.6252396 -4.3784275 2.5153189 -1.90309 2.5073626 -1.4091187 0.97063094 1.9954113 1.5198119 -0.051496357 2.6738524 1.2427607 8.22287 -1.3528222 -2.5541773 3.2849402 0.33262345 5.429732 -0.49097088 -0.47208363 -2.8557098 0.6095228 0.21743762 0.92648363 3.3218398 2.367292 1.2349355 2.1007853 3.097085 2.581224 2.1637437 1.3081363 0.8241227 -3.158674 1.9809349 -0.34444222 3.4031453 0.416837 6.2037363 -3.454465 -1.2076852 -4.426121 -5.6150866 -1.7274569 2.527446 -1.6059383 2.593154 1.619243 2.8246713 1.8672267 -1.8537943 1.1568366 -0.5118084 0.20508277 -3.658225 3.748784 3.6179898 0.861213 6.5136714 2.678246 -4.610447 -3.337524 0.8960779 1.5743184 -0.6256685 1.0934212 2.2590644 3.7867455 0.39895615 -3.8621287 0.6308379 3.9174323 1.3454971 3.8894691 -6.2548776 -5.514813 3.9847534 -3.6609824 1.186662 -1.4138998 -4.5593066 -3.4430285 4.2558823 -0.080310054 0.78458756 -3.34662 4.639995 2.46226 1.488472 -0.254344 1.8046048 -2.4106407 -1.3433335 -1.4646348 0.31527424 4.536345 5.940755 -1.882857 -1.1361662 0.98415256 5.901007 0.8439483 -0.36969355 2.052655 -2.6527984 6.192338 2.6639247 -4.402868 -0.8315396 2.4320827 -0.7693397 0.65705436 0.63076913 1.1685691 0.9370956 -3.228763 2.0057607 0.5249667 2.0301783 3.149333 2.4484103 -1.1374936 -1.7019669 4.654328 2.8998947 0.8136469 -1.0131394 3.8320143 0.47853377 1.3687218 -0.7288345 1.9300214 -0.33848464 -1.6227585 -0.5616761 -1.5386689 -2.5233057 1.7316848 -1.0635675 1.0889947 4.3233547 1.82065 -0.3853471 3.4219255 3.1815531 -2.4757721 3.8160396 3.9813595 2.4841237 1.9792124 -1.9056855 -0.4618234 -0.5555582 -5.746081 0.31114691 -1.5226549 0.052510828 0.7120366 2.0268621 1.723072 4.476275 0.1644363 -0.16915357 0.2196758 1.2642463 1.7222028 0.7405461 -1.880275 -3.347118 2.1241884 -0.61174697 2.5875328 -1.3414116 -1.1586013 1.9936547 1.886222 -2.5232928 -4.202601 0.9346827 0.8793479 3.8937793 4.982029 2.9655192 -0.4208124 -0.9545473 1.4544805 -2.0168502 -1.1542804 -1.2164484 -0.3803234 3.7157068 -3.7270055 -3.9280934 1.7113681 -1.6378832 3.651837 -1.176886 3.9033809 -0.72549677 -0.21566388 -2.6507719 0.9807606 4.8822093 4.7880177 -2.1194067 -2.3689337 5.352302 0.9450435 -2.482632 -4.855583 -1.7860639 -6.637244 0.7328892 3.3128173 1.0806117 -2.4651303 -3.3692753 2.6971025 4.008923 4.5743346 3.2747602 7.1170497 -3.3088658 0.34638715 -5.5416336 0.23316431 6.225758 2.8763597 0.9107748	3,8-dimethyldeca-4,6-diyne-3,8-diol is an acetylenic compound that is deca-4,6-diyne substituted by methyl groups at positions 3 and 8 and hydroxy groups at positions 3 and 8 respectively. It has a role as a metabolite. It is an acetylenic compound and a diol.
7310978	3.9158196 2.7784343 2.211114 -3.8232331 -2.8896291 -4.9543114 -2.2469287 1.9340374 -3.052721 2.9424238 6.700042 -1.6857542 2.8281348 -0.54905915 0.33379573 -3.5188365 2.2281344 0.7387563 -4.2629313 2.413523 -2.1971352 -4.077337 -1.7664464 -4.3574862 -3.2702503 0.8963438 4.37268 5.5720215 -2.1778667 -3.8402746 -2.5116012 -2.5107992 -0.71410346 2.200891 5.565517 2.1802185 1.3673406 1.477117 1.6725385 3.357709 -0.32440114 -0.74772966 0.5888989 -0.3895487 -0.6927453 2.9662056 -0.2328117 -1.180507 -2.1427562 -1.5965331 4.3732133 1.149129 0.3871498 2.540565 0.29192248 0.03706403 -1.1748297 0.4675644 0.05317554 -0.7589478 1.3168674 0.39560643 -1.3362594 1.2323287 -0.50370324 1.2375948 2.0879366 0.78583705 3.4758646 -3.8358965 4.084838 0.8130117 -3.8254616 -1.7974145 -3.117448 -1.4860095 -4.7820897 1.473256 1.0966941 2.805857 -2.0249844 -2.4274204 -1.4319441 2.4585674 1.065999 -0.8017152 -4.857445 0.5033541 0.84735566 0.45694026 0.5331219 1.2874302 0.9412627 1.5450715 -2.119934 0.46389627 0.42034006 -1.5791683 -2.493629 0.19688773 2.3882682 -1.8015785 -2.0592353 -1.4674484 -2.0192428 1.4899975 -0.8703834 -2.1255808 1.3805484 0.9929699 -0.49033535 -0.7592369 -3.9040265 -2.2070172 2.3322172 -0.41820368 -1.8144802 2.258492 2.1090553 2.8348353 4.639309 -2.9912984 2.5697289 -1.2163911 1.9762654 -4.629875 3.5168023 3.1567163 -1.033598 1.304253 1.020473 -2.0842636 -3.8681824 2.195028 2.16367 0.09738186 1.3137155 -1.7247337 5.035814 2.2703657 1.3824909 0.22600377 0.54655063 2.345998 2.9120593 -5.641455 -1.4823874 2.8527737 0.7612339 -1.4669447 -1.8439946 0.37615004 -1.8075747 -0.83543706 2.2053044 -1.3902271 -0.37407276 1.4529959 3.3908145 -0.78902215 -4.539859 3.3493896 1.6924101 -1.9353898 2.5896468 -2.8397481 1.6717563 4.5735464 -2.4116414 0.7153374 -0.85152626 4.404705 -0.20517676 2.0471058 -0.8516885 0.58363885 2.805384 1.7050004 0.822446 -1.3575873 3.2949052 -0.9381627 -4.223764 -0.4087348 -0.20961797 -0.8823227 -3.8536124 0.9915464 -1.0335951 1.5595533 3.2391148 4.1625485 1.8242353 -0.13526034 -0.3425461 2.5769002 4.9172535 -0.5760547 1.4641199 0.16465051 -1.0328908 0.79578227 0.74464273 1.8169589 -1.0846158 -1.9124241 2.3418446 -1.4022919 2.517569 -0.4583676 -1.468823 0.8771993 2.138233 -1.3331311 3.671177 -2.2469804 -0.8692539 -3.874928 1.1473578 0.88324213 1.0406212 3.8763661 -3.7364624 1.6128007 -3.088098 1.7022678 -0.50810874 0.4315473 -0.8130512 0.9607612 0.535809 2.3640451 -0.4118014 -0.9925702 0.51269525 -2.2770677 0.7108142 -3.6237488 -2.0734203 -2.62563 0.17811465 -0.66711473 -1.6014407 -2.0375562 0.74770796 1.3279221 -1.012749 2.3728895 -1.3659815 1.4870951 2.661052 1.7529379 -0.55842125 0.43104923 -0.52694625 -1.3387055 3.4896638 -1.083313 -0.6397299 -3.375791 1.789267 -2.8429966 -0.67620486 -1.4461432 -1.5046536 2.5108669 3.3606105 0.5899097 2.3464925 -1.3868982 -1.0988841 -0.39839673 3.259869 3.707816 -0.81820005 2.2890248 1.7311089 1.1829337 -0.8954084 -0.8278265 -3.985762 3.2671459 -2.4991555 -0.37196162 0.49369204 1.3434781 1.4103851 -0.7928425 1.1430695 1.9826201 4.0146694 1.4343538 -0.18169561 -0.47197926 -0.7310957 -0.81583375 -1.1098837 0.83944494 3.2832203 1.8855298	Cis,cis-muconate is a muconate that is the conjugate base of (2Z,4Z)-5-carboxypenta-2,4-dienoate. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a (2Z,4Z)-5-carboxypenta-2,4-dienoate.
54690912	-0.78087795 3.0193455 -1.8349733 -2.066593 -0.9656492 -3.2024672 -3.2248354 2.860772 0.4087136 1.2360436 2.699099 -4.0912185 0.21889614 4.643053 2.0324678 -1.2108324 1.7947966 -0.6163599 -5.0300717 2.1721454 -2.55552 -2.5684445 -0.44544357 -2.8753793 -1.0569433 -0.02014086 -0.36375073 3.267659 -1.829423 -3.2495441 -0.15526718 -0.2831332 2.3888307 2.8212404 0.75216794 3.544787 0.92693883 1.8083872 0.7763808 0.7742072 -1.4909829 1.3378808 -0.74768037 -2.8741572 -0.32045716 0.2929187 3.5842543 -1.5069282 -0.20244908 1.437981 2.9886956 -1.5106058 1.4196023 3.0302794 1.1486441 -0.5338859 -1.8100059 -2.835177 -1.6050838 -0.60667706 -0.041597232 -2.0070167 -0.42011797 0.013698876 -1.8565419 0.85657847 0.6143935 1.6008112 -0.5367733 1.0790077 1.5468032 0.31056988 -2.2553353 -1.8386571 -2.241104 -1.0329449 -3.442307 1.756772 3.8828418 3.5473914 0.7205559 -2.49654 0.7725189 0.85933816 -0.08495349 -0.1792661 -0.22603443 0.49866638 2.6993716 -1.5035907 -2.388043 -1.3160173 0.2104875 -0.15331595 0.11468841 0.9260912 1.8067638 -0.32369334 -2.7876852 0.14914191 -0.5641733 -3.4097166 -2.758632 -1.193787 1.2824826 -1.1659185 0.20415452 -1.1424665 0.31548283 0.762408 -0.6547091 -0.057342567 -1.5211114 -2.074096 2.9049993 -1.3204246 1.9626998 1.0223938 1.8752489 3.4429917 2.4522274 -1.0549351 -2.7246456 -1.4457443 3.029416 -2.2578351 4.1612177 2.0132432 0.06735337 0.8672824 2.2262914 1.5820949 -4.918855 1.0066756 4.5976477 2.6696248 -0.07718686 -2.6003757 4.594608 4.740479 -1.3321935 -0.8877937 -2.283439 1.9474839 4.108751 -5.2068233 -1.5816818 1.8646733 -3.167457 0.79321235 3.0074537 -1.3024341 -6.4441724 0.32281497 0.030653194 -0.4247248 3.446625 0.8276335 1.2133822 -3.168963 -1.4315484 0.027922362 -1.6724029 -0.93635106 3.1004415 -3.9362137 4.1656494 1.5889823 -1.7671547 -0.6751827 0.1536969 -1.2098933 3.8062167 -1.2438202 0.36166918 -0.8866224 2.506197 1.943445 0.41297105 0.024036348 2.3807776 -1.252657 -2.8579295 -1.4297873 1.2604439 -0.968887 -3.3652942 2.292972 -0.20368211 0.20616531 4.154596 0.22487485 0.22528498 0.3286383 -2.8134277 -1.6945525 0.6409503 -2.068985 -0.23844805 -1.4652699 -0.3978584 -2.8385835 0.1309569 2.7767835 -1.5928178 1.8690411 1.893174 -1.3604127 3.9082985 2.8725824 -0.30576825 3.6155665 1.4311296 1.321882 3.0476694 0.10179645 -0.4960762 2.2090304 1.0634499 -0.7671032 0.2694546 -3.254199 -4.5322948 0.09624681 -3.2678866 -0.1974175 3.3477492 -1.4839807 0.71625096 -3.246277 -0.09786151 4.6239157 0.34812647 -2.0032406 -0.05959011 0.21412879 -1.3363643 -0.07774757 1.5121465 0.025607884 0.630506 -2.5780184 -2.7569351 0.46156663 0.41947633 -2.1493058 3.135384 1.6578735 -1.489527 -0.30585513 1.6907712 2.0164778 2.1850348 -0.2997355 -2.4662018 0.10015256 1.8896525 -2.0085208 1.0979915 -3.3311384 -0.06754348 -2.352991 -2.1896136 1.8477042 -3.3275788 0.3071643 -0.59508127 0.28996706 -0.54331934 0.8724132 0.8884103 0.57064784 2.2150016 4.7486024 4.3144717 -2.481049 1.9032247 1.6438066 -0.3079329 -0.06472644 -2.6074195 -1.566777 -0.6186955 2.4469817 2.517214 -3.230291 1.1772914 0.028397903 0.9193101 -0.30453396 2.297457 0.5585013 2.21788 -2.2264395 0.70200676 -2.9155185 0.87116206 1.0994194 1.1575115 2.4098022	5-hydroxy-6-methylpyridine-3-carboxylate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxy-6-methylpyridine-3-carboxylic acid. It is a conjugate base of a 5-hydroxy-6-methylpyridine-3-carboxylic acid.
25775004	-0.9434481 1.1961976 -1.6144052 -2.969392 -3.1088514 -4.662129 -0.83059096 3.369604 -1.3783541 3.2905476 3.1866884 -5.8888984 1.1413698 4.522747 2.409216 -0.6551755 4.6801786 -0.42059234 -7.3076806 2.349354 -5.1156 -4.043325 0.2669807 -7.8082027 -1.546313 -0.5129947 0.83387154 8.261582 -3.3483377 -3.5747628 -0.25040066 -1.3622744 2.2680728 5.6575155 2.7521765 4.468071 1.9755232 2.5885482 -1.2555053 2.5739365 -1.5185661 0.08179845 0.88144726 -4.632054 -3.49945 -0.9642236 5.3342404 -1.1371853 -0.34226778 5.086601 4.7816854 0.31630504 3.5074868 2.5168962 1.0287821 1.1150424 -1.8180608 -2.7566028 -1.1829506 -2.4941254 -0.055120364 -5.496446 1.8089077 5.5479383 -1.1579657 0.5911303 2.3353646 1.2812805 0.16158104 1.063323 0.935464 2.5860581 -4.301127 1.8142855 -2.1901011 -1.6337119 -4.2006063 4.1909266 4.55777 3.9127543 -0.42350948 -0.61941415 0.518998 2.3050072 1.0346993 -2.599741 1.1543097 0.17958379 7.327295 -1.7017949 -1.3399249 -2.8077834 0.8644321 0.9801484 1.196272 2.3656664 1.5707043 0.7732684 -3.126196 2.0755534 0.60666937 -1.2857964 -3.0553162 -0.6365988 0.5730852 0.8581592 -2.5309682 1.0022063 1.0694691 3.5939493 -3.3388329 -2.0894473 -4.6884313 -2.8183403 1.163361 -1.9698629 1.6985751 1.8440374 1.4655389 6.2925844 2.072878 0.87054765 -2.8744807 -0.86705905 1.6075554 -5.3172026 4.880268 6.2562275 -1.6050026 3.2220638 5.608636 -1.1096056 -7.129366 1.0897348 4.34376 1.5832145 -1.3552067 0.20847751 6.5672317 2.7137141 -5.4092336 -0.46411726 -0.08169517 3.9082599 7.3373337 -9.592366 -3.5071714 2.9601574 -5.659659 2.0417287 3.2064197 -4.7736187 -8.724173 4.6617937 -1.2145882 0.046967983 2.6892695 2.9560387 3.211346 -3.3572326 -1.7687769 0.6179375 -2.4460337 -3.8908212 1.6894971 -1.9697089 7.7599325 4.871224 -3.6660898 -2.1290326 0.72689533 3.5936291 2.5365286 0.71577954 0.8100432 -3.2562728 5.4837475 4.0713778 -6.039612 -2.0507116 5.6339355 -2.3079119 -4.57849 0.014658436 3.249815 0.8344518 -4.101957 2.7391644 -0.13330443 3.270784 4.560662 2.340454 0.3596387 -1.548326 -0.99498624 0.4445153 2.747032 -0.3721472 0.68497497 0.048850693 -1.1015741 -3.8823442 1.7137132 3.388269 -1.8984351 -0.36424676 1.3572619 -2.5208626 3.961968 1.8261139 0.130282 3.3564062 -0.34839123 -1.2370071 2.6756496 1.4249284 -3.066989 2.5048473 3.1511528 -0.9971303 1.2296544 -2.83562 -5.180766 -0.00829133 -8.303459 -0.670423 0.5536562 1.3547398 0.009062678 0.13112742 2.857314 6.8757687 -0.68713224 -2.483539 -0.28026283 0.04748991 0.69369173 0.67687833 -0.6845661 -2.1851337 -0.94743997 -1.152005 -0.85291874 -0.01613757 0.7115458 -0.18466397 1.9536922 -0.118867315 -4.426026 0.8460626 3.605381 5.162034 2.8602414 2.2919333 -3.4746144 -0.8899919 2.4213898 -3.3751528 -0.24076247 -1.6349347 -0.5596123 -1.1991187 -3.899691 0.6145541 -2.3760092 0.36051095 1.9872583 -0.5932465 2.4858546 0.91471404 0.73293453 -2.6593635 0.4490354 6.009447 6.811531 -1.5323188 0.17786196 3.9763386 0.4418559 -1.349952 -7.3729973 -2.1103659 -4.1063986 2.655924 4.4996986 -2.540739 -0.38611144 -1.0846097 4.4825506 2.439375 4.4509535 1.4267509 6.2703104 -3.7213428 -0.53469384 -6.49516 1.6765074 1.6130624 2.8566437 2.9824226	(+)-(7S)-sydonic acid is a sesquiterpenoid that is benzoic acid substituted by a hydroxy group at position 3 and a (2S)-2-hydroxy-6-methylheptan-2-yl group at position 4. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a monohydroxybenzoic acid and an aromatic alcohol.
65492	-1.8074176 5.7413983 4.2171803 -17.397085 -3.64454 -10.536834 0.24043687 5.767227 -3.9888854 0.16208594 7.0156226 -7.0950346 -2.6702833 0.93094057 1.4593301 -4.9724464 2.5256314 -2.1755178 -15.721542 10.819557 -8.750847 -12.832985 -7.569609 -9.354635 0.50838006 0.58420426 6.7479215 4.3885245 -0.65864754 -6.611553 5.3269825 -7.1637573 -1.5105371 5.172433 5.5376396 9.672505 -0.5251879 8.073821 0.14626615 5.8510103 -4.7582684 -3.8069859 -4.739131 -4.617885 -0.007781133 2.6985111 4.7524414 1.9794388 -4.825018 13.848383 10.164691 4.7968535 4.29594 7.947934 3.8355753 0.26877186 6.170818 4.2549834 -3.2479143 -4.183732 2.1493838 -6.361878 7.342479 3.6818695 -6.6516447 7.8394046 8.087663 1.217627 -3.6800618 5.037977 1.6834692 2.3708239 -11.185588 -3.3555632 -10.150206 -2.635953 -5.3389683 2.7552373 7.5319095 9.188898 -12.157286 -3.7139869 -3.8089886 4.3061714 9.96809 -4.222361 4.2514133 5.7498126 12.425086 2.946981 -3.1300764 -0.27672583 -4.927775 5.6854396 0.7476977 6.7869534 3.2341478 3.6462371 -5.70926 4.293349 9.446684 -2.703327 -9.088621 -7.175368 -1.7254325 -5.5683064 -4.254887 5.4466667 -0.032670498 2.4995127 -6.2108593 -4.543325 -6.4755735 1.8238443 4.8789105 -5.397069 -0.19637239 8.5114 1.47014 9.521687 5.74857 -1.5541185 -7.560697 -0.078474864 5.5013766 -7.5050697 10.704571 10.079226 -4.7705483 2.9145236 12.202169 2.9161708 -15.453476 13.410706 13.456789 1.9819126 -3.9254827 -5.976204 19.018524 4.996514 -6.4047904 -3.7617388 -2.0694892 5.8354917 14.919199 -18.042631 -2.4987469 10.000165 -8.635207 1.119566 4.4326253 -0.4480412 -12.265206 5.081761 -1.5971279 -3.0188277 13.209391 4.386729 4.4428673 -5.8379664 -9.022639 -1.9641796 -6.5814195 -6.528186 7.4807777 -7.641968 17.018831 4.9267516 -5.1637473 1.5217073 0.53778195 6.20475 8.594617 -4.3966146 -3.425879 -1.3511863 15.34274 11.034877 -11.746165 -8.590387 4.661809 -3.9380946 -5.2024546 7.2351027 2.8359907 -0.58377075 -1.3754283 8.871556 2.3426666 3.7495713 7.305169 5.796583 -0.23009524 -1.3865297 -5.3373747 -2.6883676 3.6424224 1.8899976 2.4486523 -0.8859105 -2.2293887 -10.578668 4.351486 8.028526 -3.4645638 -3.9396262 1.2653372 2.8907745 2.4303768 5.5312934 2.3165143 5.018564 1.5906633 4.617516 3.1502452 2.9100184 -9.109422 3.9703143 4.2611413 0.7135503 1.7781044 4.377603 -7.248578 8.717048 -10.50866 -0.33595937 3.9710786 3.3312829 -0.8622083 1.8875452 1.5761513 5.7597175 -5.728499 -3.9035258 3.5102155 -0.62898844 1.6131033 1.6160891 -6.0465856 0.4736453 3.98492 -1.6110777 -2.5985131 -5.7703056 12.18405 0.05607134 0.5956892 -0.7999375 -6.764651 4.3428535 6.2617235 8.032864 5.263921 3.0522215 -5.793391 -6.832571 8.35443 -8.195855 7.841285 -1.1389569 -2.206288 -9.539248 5.2637777 0.0069430172 1.1587217 2.4762394 6.818939 5.941437 9.3501835 -3.77193 4.672093 0.8953204 0.77934283 5.706497 12.790465 0.47136918 -1.4572796 -0.6489918 0.77210104 2.2471855 -8.342075 0.93807924 -3.7883873 4.319568 12.376292 -3.459228 2.2811928 4.053411 6.998672 -1.2354985 10.842569 -5.975917 10.288609 -9.069366 -0.510559 -14.275808 -0.15815869 1.4120704 9.082983 6.258958	Iopamidol is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide, an organoiodine compound and a pentol.
122198227	-7.5340242 42.077713 24.229225 0.89700663 6.1534505 -104.5127 9.992451 -2.3757505 65.58395 18.461246 -6.6399255 -27.674084 -51.693268 42.782288 27.999737 -14.600477 26.980532 -40.41164 -127.82987 59.46444 -28.496868 -72.89245 -55.579834 -25.518587 -52.576263 14.800896 8.830967 29.439213 9.320603 -27.704857 9.572075 -5.523257 17.077549 44.404385 92.02532 -3.8676744 -24.296377 51.830383 10.462164 -1.9738803 -62.192455 16.895184 -11.566335 7.4239407 -14.110158 2.7197032 -4.8094454 33.694588 -4.3100667 107.436745 34.83663 -15.328775 49.086456 2.2851212 77.66109 3.3406296 -21.070908 45.690983 -19.700235 -8.63937 19.085331 -39.42175 -0.31906685 29.643476 -27.260595 -5.285486 17.232695 22.135857 -6.394889 -43.400833 3.2815037 24.383406 -42.018932 27.080387 5.5497723 -31.641329 -82.30643 62.760635 -10.620632 11.718175 -40.1906 -36.867565 -23.578203 11.842058 24.266024 -6.512783 49.25247 14.546762 36.72197 -21.544235 -3.882273 -6.0684967 -2.252158 9.784152 -5.006937 -29.618393 43.534855 17.221024 1.5387957 -18.464376 46.58069 -2.520127 -69.412254 -1.0629807 49.573997 25.352327 2.001475 10.0426035 10.469601 19.186922 -33.666286 33.984035 26.902142 -13.450213 76.32954 -47.74455 -25.600994 21.516224 55.74881 38.70579 52.15651 16.368345 -64.31051 -18.734535 27.523685 -103.77885 77.450134 38.537575 -65.06946 39.591084 -2.9069414 16.496473 -54.21868 77.025154 112.655846 27.085516 32.29922 -16.17833 68.89774 68.78177 -44.40748 2.8616412 22.09678 17.654411 114.46424 -31.985416 -42.136513 80.20115 -64.14834 14.619604 52.519997 21.17636 -46.5845 16.145098 -4.8402176 37.971115 92.62132 51.001667 97.37218 -21.709795 -89.85152 7.2442236 -40.34709 -1.7198268 30.786837 -12.017305 148.18712 35.359245 -47.82199 -1.2155061 41.22275 55.39938 41.023518 -17.552843 -15.012039 8.757504 60.35195 56.199944 -12.959545 -3.8187838 -57.963387 13.226105 -51.30892 -1.850366 7.6856313 -20.83722 22.187262 -46.471844 14.405084 -9.192881 32.05053 27.790127 10.043934 36.336174 4.5444303 41.125256 5.714824 4.5283637 9.26444 10.848659 7.2814703 -5.742834 28.847836 66.87767 30.794653 -6.306038 -18.829212 2.0743787 -4.1107044 44.06235 12.153863 -13.149895 -44.304417 -22.45653 -29.646713 41.984695 -9.732266 3.3679256 25.826866 -37.205326 -14.111493 -12.881767 2.382405 47.501335 -18.255144 -53.398434 -51.812916 10.400385 29.684217 19.050049 4.2879047 12.840081 20.003794 11.226945 -14.784801 5.24322 63.502926 -2.4796686 -69.74759 -31.488516 -21.33745 -14.218314 -4.948186 -7.3618383 46.506393 14.529241 5.8693423 -39.324295 -10.185442 -10.889428 14.611179 16.756319 -34.410557 28.700342 39.36522 48.382763 -2.9006727 -78.87398 -38.135166 20.052692 -41.194027 -30.571703 16.203943 -3.143387 11.6206665 -24.536352 38.970695 22.78846 44.859882 -6.5203743 4.1882596 6.7875605 3.0201893 0.5419456 80.62447 77.721054 -4.2211304 -36.647972 37.13317 31.547987 10.614988 -21.612791 6.202357 -1.9705778 50.54585 -44.93162 -31.919653 -26.02813 61.86979 18.713005 16.427141 -26.601648 89.82621 -4.301496 26.117722 -68.88075 -11.183953 -21.692646 40.71278 19.477444	Beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.
70680335	-4.6928186 8.24292 4.951091 -1.0270102 0.95037305 -25.710295 3.2908406 -0.7175104 15.267638 6.188637 -0.11837003 -6.4354067 -11.174367 5.8733053 5.9450126 -3.218324 6.590181 -12.043471 -29.710714 14.079393 -7.2415094 -20.968931 -14.861172 -7.108637 -10.831355 2.72336 4.6476097 7.840278 1.9573522 -9.117698 3.145747 -2.838615 4.40521 11.748327 20.648579 1.6938367 -6.5329223 13.184979 4.241075 0.9726503 -13.477572 6.2463927 -1.747571 1.690024 -4.766746 -0.0605492 -0.7490671 9.131569 -1.8631829 27.145716 9.897187 -3.8151553 13.25852 2.8874362 20.387848 -0.16561724 -4.491347 13.217556 -4.131247 -3.3351834 6.8326206 -9.306682 2.7062411 6.683885 -9.010473 1.0913 6.824828 4.848993 -0.9880477 -9.38686 1.920824 6.1758385 -14.9815 5.025604 -0.41976815 -8.214337 -22.514336 13.552941 -0.7560991 2.9460714 -13.526595 -10.236773 -7.753907 4.206532 7.636138 -3.8649096 11.689439 3.5787807 11.065071 -4.002131 -2.2269523 0.2593909 0.18431856 6.654059 -2.868189 -5.145679 12.459586 3.345587 -0.46842194 -4.8093424 12.631867 -0.84630346 -18.252756 -1.2476871 11.147831 4.2958937 -2.6658487 1.6314204 2.5604696 7.7159066 -10.279647 7.179821 3.6027124 -2.3845255 18.530785 -12.549933 -5.0006514 7.7994413 13.030798 10.665716 11.458988 3.8714585 -14.208607 -5.1946673 9.307696 -24.484613 21.702555 11.28536 -15.6307 11.655938 0.51686853 7.325466 -17.454874 21.980646 27.16474 4.917985 6.0296226 -4.3062267 22.56472 17.800821 -9.411281 -0.4595132 4.353118 6.6232476 28.84588 -11.615763 -9.922158 21.586452 -16.411932 2.2286973 10.782259 5.0077395 -13.37945 6.167173 0.8652123 6.4893003 23.662014 12.967476 26.37296 -6.119862 -24.79747 0.9802733 -12.264418 -1.7594886 7.8910594 -3.9789767 35.308453 10.864951 -15.087483 0.45407254 10.521082 14.63091 11.433041 -2.374449 -3.9808812 0.21367212 19.143015 18.13293 -4.740933 -3.099499 -12.919259 2.5513096 -13.140028 0.98570114 1.8355093 -4.0989647 2.9629598 -10.119674 4.3056984 -1.018239 9.966414 6.763448 3.9217236 7.773482 1.2320724 9.510913 2.824141 2.0464637 3.1694903 2.9081318 -0.45884246 -2.8872833 6.764842 17.16935 5.8413672 -1.565427 -1.6013873 0.5575512 -0.4215798 9.703332 2.9427316 -3.2681942 -8.905582 -4.437826 -6.1923122 11.613122 -4.0601277 -0.1761254 7.002818 -7.1665664 -2.204534 0.6950312 -2.7343926 12.698338 -5.7206407 -11.545228 -12.418644 4.771574 4.594526 7.0052705 -0.3837512 2.8886893 2.0749009 1.4594297 -2.772464 2.2800796 13.058889 -1.0934677 -17.87974 -8.193335 -3.5310333 -1.1660092 -0.8604371 -3.998816 10.699119 2.5830023 2.302428 -9.108337 -3.948377 -2.338202 4.944559 4.8487206 -7.56468 7.5925956 7.461262 10.715636 0.7003164 -18.523008 -8.096585 4.2592764 -8.211239 -8.632861 2.7337298 -1.9070034 2.4380007 -4.9259787 9.217414 7.8468623 13.508066 -3.453736 1.0806532 0.9825478 2.6527643 2.0713778 19.03929 18.12377 -2.595799 -8.606209 10.026898 9.040581 -0.59857285 -2.69969 3.8636975 0.47560883 12.802337 -11.857348 -6.8833365 -4.441912 15.486067 4.4717255 8.478094 -8.904356 23.012444 -2.501587 5.532764 -20.646904 -3.609942 -4.2781053 11.232221 5.818021	Alpha-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
91857585	-6.0230017 10.593967 5.7613316 -1.5198312 0.7099179 -32.296192 4.268233 -1.3495274 19.391186 7.7220545 -0.45083854 -7.761381 -15.839307 9.944039 8.486576 -4.1052127 9.211826 -15.28701 -38.717327 18.233957 -9.81296 -25.98907 -18.499483 -7.9148927 -13.959144 3.4648795 4.643822 10.359727 2.7841587 -10.609234 4.5106354 -3.5580344 4.6680493 14.641848 27.474258 0.62100077 -8.822553 16.850424 4.043107 0.5686816 -17.361914 7.3507886 -3.122904 1.3963244 -5.169502 -0.6942175 -1.698201 11.812428 -1.6035963 34.884605 12.06122 -5.3203063 17.183975 2.7381687 25.883718 0.31036448 -6.5973506 17.081661 -6.150709 -3.6550348 7.8597207 -11.682399 2.5574355 8.901075 -11.001547 0.71002054 8.2593565 6.96335 -1.0275341 -12.233236 1.2967674 7.4077663 -19.118023 6.7776003 -0.54885924 -11.420345 -29.151917 17.68882 -0.372469 4.334978 -17.382576 -11.817865 -9.516747 5.496344 9.866925 -4.727586 14.431238 3.7806091 13.58719 -5.1680713 -2.8918414 0.313516 -0.69203687 7.083163 -3.876469 -7.2509303 14.30137 4.771394 0.6449735 -6.4721575 16.530708 -2.1351933 -22.674871 -1.0194781 15.194635 6.4576235 -3.4010904 1.6523905 2.3628328 9.212845 -13.154896 10.126768 5.4753327 -2.9412582 23.74616 -16.20767 -6.19084 9.698856 16.575417 13.4149885 14.6725 5.796834 -17.650763 -6.281816 11.796979 -31.868551 27.937141 13.440579 -20.718346 13.76219 0.17487976 7.8510723 -22.193201 28.63847 34.424896 6.904293 7.551548 -6.101658 27.13674 23.060116 -13.254956 -0.92527026 5.473455 7.716735 35.67393 -13.153728 -12.598875 27.088581 -21.328108 2.9373689 13.391786 6.9797173 -16.26818 7.5437922 0.5788336 7.859788 30.469387 16.186325 32.939537 -7.8268547 -30.956005 1.7548113 -14.948555 -1.0499339 9.60804 -4.4512696 45.138786 13.646886 -19.521643 -0.24942017 13.483194 19.235586 13.407089 -2.566129 -5.608082 0.08465071 22.017984 22.176474 -5.658646 -4.1554537 -17.491993 3.5079536 -16.28207 0.80066544 1.2989043 -6.2243524 3.6225839 -12.482874 6.164196 -1.0851755 11.301321 8.761428 4.7674513 10.804946 1.9006374 11.216528 3.399545 1.7577709 3.9631362 4.0622363 1.0560042 -2.8879354 8.957478 22.705235 8.028285 -1.343186 -2.9751804 1.4154243 -0.5230521 12.652038 3.2732751 -4.583172 -11.855867 -6.3160033 -8.355996 14.197684 -3.6079426 0.23081085 7.550379 -9.155762 -3.36719 -0.3355094 -1.9335121 15.859144 -7.195406 -15.313681 -15.742586 5.9931307 6.716464 8.836468 -0.40793824 4.1652765 3.5904884 2.0400972 -3.8655033 2.5901573 16.549139 -1.7678772 -23.17057 -10.475191 -4.8766336 -1.1255147 -1.0090842 -4.7996306 13.512464 3.9473724 3.349215 -11.414944 -4.779995 -4.117171 6.31933 5.650443 -10.533481 10.143949 9.918207 13.342955 0.73518395 -23.52184 -9.837336 6.664674 -11.553837 -10.444505 3.3868763 -2.6359634 3.1078134 -5.990409 11.247252 9.9935665 17.64545 -3.9779022 1.9338732 -0.12403948 2.6685042 2.2385046 24.508005 21.990665 -3.4373498 -10.812767 12.180885 11.264118 -0.9074505 -3.9556375 4.8392415 1.4942272 16.045052 -14.909544 -9.5984955 -6.167084 20.263891 5.645746 9.326724 -10.812874 28.55366 -3.5055785 6.4646883 -25.811064 -4.521362 -6.1362495 13.748043 6.3688145	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-alpha-D-GalpNAc is a tetrasaccharide derivative consisting of alpha-L-fucose, beta-D-galactose and two N-acetyl-alpha-D-galactosamine residues joined in sequence by (1->2), (1->3) and (1->3) glycosidic bonds. It is an amino sugar and a tetrasaccharide derivative.
53357352	1.3754543 3.1147857 -2.1871054 -5.28916 -2.4675987 -3.9432807 -5.2491636 1.9765011 -1.7530419 5.423039 3.7147837 -6.8412127 1.9252735 11.743129 4.215172 0.24366812 6.513741 -1.5534745 -8.470085 4.6874747 -5.551822 -7.634001 -3.9237247 -7.812317 -2.2923484 1.4099703 1.735483 11.747337 -1.6580815 -2.2302089 0.49716157 -1.1464518 0.07460946 4.2397385 5.371762 2.249998 -0.3201024 4.8994727 -2.060848 0.017534673 -2.733731 -0.9964638 4.2064333 -4.1150327 0.45390806 -3.278603 4.6241074 -3.4933367 1.2039618 8.325846 6.6879683 -1.8374256 3.9939866 2.7014933 2.2193387 2.6222672 -2.5565135 0.38130534 -1.0285321 -1.0788227 -1.4141284 -5.9939632 -1.5936787 7.275482 0.75693536 0.06398788 1.1123221 2.0776522 0.8484441 1.01951 2.7163544 2.465924 -4.0995636 -0.85308516 -1.3298005 -5.0005627 -5.985148 8.793022 7.347628 5.6124935 -3.525319 -1.678931 1.1128109 3.243528 3.0318482 -4.134513 2.6189609 -2.8414087 12.779001 -4.1909037 -0.5857159 -0.7932675 0.13334021 0.95260125 -0.50778747 2.444361 0.5089625 1.1184093 -3.773716 0.6892287 4.741763 -7.562146 -8.45656 -1.9425266 3.3572266 1.226099 -3.7415493 -2.8237784 0.30052423 1.7608258 -4.3145556 -1.0460708 -3.07862 0.48988324 4.5598726 -6.0778184 0.9319445 -0.043423057 4.6832495 7.329628 4.2783113 2.2039769 -3.8998177 -2.3291967 5.5078745 -9.778774 6.554771 5.6747675 -4.2096376 3.3887224 6.047225 1.0725586 -10.629343 1.0867054 9.91553 3.7989023 -0.18579677 1.0541652 9.960174 5.8725405 -6.657214 -1.2194811 -2.6944273 5.170025 6.772006 -10.814169 -1.6557517 2.3166676 -8.27215 2.8118627 1.4389201 -3.1229446 -11.99739 4.3908744 -0.009498247 -0.09376067 5.8545575 5.714824 2.6612256 -5.146897 -5.5260453 2.3969345 -2.060768 -6.1963687 1.4376355 -1.9303819 6.681327 3.6885617 -2.3424702 -1.1121576 -1.7487732 4.3403378 3.8668115 0.5916483 -0.9524758 -3.0559819 4.8167815 5.4609146 -4.088332 -0.23603433 4.6846156 1.3031515 -6.8451605 -2.3126485 5.870068 -2.153817 -6.602184 2.6735284 1.7162141 5.026416 5.4148874 4.8359346 0.8679215 -1.7974405 -3.3823917 -0.2619029 3.1700115 -0.2575351 1.8720229 1.2093142 0.88420033 -4.842618 3.4646108 3.654822 -1.6986415 -1.9416524 0.66083133 -1.9735348 3.5578103 3.7783883 -0.24174026 4.0185857 -0.8264517 -2.7036538 1.1015885 1.3416393 -2.5701962 0.4237283 2.0809603 -3.4969938 1.412346 -2.3803654 -4.317859 2.4872882 -8.504594 -1.9427829 1.0184499 -0.058594972 -2.1916246 -0.81184 2.84523 4.811089 3.329393 -5.196203 1.4424946 1.0719992 1.4233261 0.5708591 -0.16407254 -4.0105 -1.4044734 -2.6234105 -1.9822038 -0.6899472 0.9126641 -1.092235 0.5674861 0.24249509 -2.527467 -0.716518 1.7915952 5.5931253 1.1786952 3.287257 -0.8729533 0.18475923 5.193457 -6.530463 1.0651517 -1.7799 -2.127742 -2.5824587 -5.32614 -1.1516802 -7.258372 0.95312333 1.8234495 -0.8165341 2.7337453 2.3723714 -1.357073 -2.436302 -1.9671185 7.1580195 6.357252 -3.9644043 1.4079055 2.966569 1.7927406 -3.2956955 -10.4182415 -3.4503484 -3.7082696 3.5031157 5.2806373 -6.201902 -2.026887 -0.69459075 6.3625884 3.1564674 1.2919257 0.129209 8.374257 -1.0444648 -1.2074319 -9.167977 3.7610795 -2.34043 0.58843946 5.107324	4''-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 4 of the pentyl chain has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
91857703	-7.8857503 17.057087 10.126226 -1.9048032 1.9465923 -49.72051 6.1259933 -0.94998056 29.897913 11.511954 -0.46223685 -12.3177805 -22.997517 13.717622 12.637832 -7.511871 13.018402 -22.679052 -58.568424 28.192684 -14.316776 -38.488255 -28.668211 -13.194631 -21.878717 5.2690363 7.849571 15.519315 3.6909587 -16.05774 6.1545777 -5.2561846 7.9259205 22.340332 41.324917 1.2836807 -12.93362 26.035706 7.0951705 0.8516951 -26.81241 11.223121 -4.421616 3.017889 -8.270789 -0.045516104 -2.2129772 18.205946 -3.1604052 52.82187 18.707218 -7.8922944 25.651321 5.1700735 39.096706 -0.22364542 -9.322647 25.06145 -9.209735 -6.2842307 11.949954 -18.231121 3.5580657 13.509447 -16.42182 0.76813126 12.236032 9.513991 -1.565627 -18.482666 2.4428442 11.811666 -27.288963 10.611113 -0.56167865 -16.430086 -43.63695 27.464783 -1.934555 6.0070624 -24.907845 -18.756262 -14.346356 7.682067 14.744719 -6.5756593 22.696383 7.2291145 20.965635 -8.293109 -3.5954828 0.17260873 -0.46934876 10.760631 -5.2632995 -11.955892 22.706974 6.879047 -0.2788747 -9.219555 24.659725 -1.714501 -35.054817 -1.8854828 21.795889 9.645898 -4.0732155 2.856811 4.6784797 14.083389 -19.034376 15.2250395 8.484685 -4.7709107 36.50292 -24.019497 -10.675281 14.052791 25.662941 20.720526 23.181036 8.485495 -28.45599 -9.395455 17.804167 -48.91625 41.66836 20.905373 -30.492989 21.312868 0.5653007 12.043839 -32.534782 42.752697 52.923134 10.819384 12.323671 -8.666673 41.21564 34.54744 -20.156954 -0.78776455 8.996618 12.21244 56.065704 -21.280867 -19.134329 41.752434 -31.907461 5.2024875 21.559845 10.5107155 -24.757504 10.825487 0.80590594 13.916338 46.138954 25.89144 50.725964 -10.9564085 -47.47747 1.8046473 -23.229689 -2.133733 15.419838 -7.2215786 69.607864 20.142784 -28.767664 0.3878758 20.112652 28.06042 21.663048 -5.702675 -8.129075 0.65123296 35.16891 33.601635 -8.585527 -6.042786 -26.121061 5.831595 -24.790115 1.3560287 3.2318091 -8.553607 6.7051244 -20.155766 8.953643 -2.1136992 17.652971 13.211101 6.7618966 16.4132 2.1091514 18.531118 4.8635073 2.92433 5.7610655 6.2066917 0.7953786 -4.8825154 13.563822 34.066647 12.710538 -2.973478 -4.7941422 1.487162 -1.4269457 19.933128 5.111588 -6.972615 -18.442146 -9.812015 -12.642467 21.88657 -6.806789 -0.13403398 12.984011 -14.505224 -5.293326 -0.28377852 -3.3463187 24.309738 -10.884239 -23.278008 -24.41808 8.993452 10.298651 13.650252 -0.581629 6.20983 5.5976787 2.8998854 -5.365888 4.306517 26.613848 -2.3514097 -35.329964 -15.736775 -7.033852 -2.530722 -0.67762786 -7.529247 20.843596 5.685216 4.273487 -18.048708 -7.248321 -4.57895 9.007683 8.75198 -15.40053 14.031005 15.352422 20.826817 0.5882091 -36.75138 -16.005571 8.755275 -16.833038 -17.098886 6.2234 -3.908529 5.290275 -10.551626 17.636562 15.208414 26.08692 -6.501953 2.5905144 1.7696296 4.311013 3.2311425 38.16417 35.19374 -4.706373 -17.15319 19.200743 17.063173 0.21223766 -6.3355474 6.491024 0.99424684 25.147306 -22.968975 -14.081871 -9.199154 30.491032 8.324887 14.816003 -15.924337 44.062454 -4.275795 11.598548 -38.738865 -7.0055637 -8.950245 21.666296 10.397575	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc is a branched amino hexasaccharide comprising a linear pentasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
2337	1.0053207 4.374154 -1.5259101 -2.1479325 0.9357061 -4.6866264 -4.545897 2.2625127 -2.1413186 2.4620988 3.7089887 -3.5880337 1.490547 2.0757666 0.9455366 -1.5349431 1.858243 0.76253754 -5.715614 1.8128084 -1.8088553 -0.9698554 0.08472328 -3.1638489 -0.117975235 -1.4158053 -1.3592166 3.6091557 -1.9285126 -3.7166898 -0.22066909 -1.318165 0.8881457 2.6458018 0.9163184 2.3067765 0.7155349 2.16704 1.1301078 0.5086955 -1.5566304 2.6860406 0.7310488 -2.8518646 -1.907151 -1.6859876 2.688712 -0.82484925 -1.1301348 2.0599134 4.0536766 0.2199676 1.290909 1.8818445 -0.20734675 -1.4034328 -1.5123726 -3.971384 -2.2590034 -0.22960292 0.164112 -1.1552459 -0.05141189 1.656886 -0.8266285 1.8955243 0.3658042 0.024368703 0.11507757 2.5645692 -0.018154725 0.58975863 -1.9107211 1.2242926 -1.1040177 -0.38679105 -3.4193947 3.051785 3.0173185 3.9471457 0.17024514 -2.5361066 0.120554805 0.8844706 -0.8499472 -1.0261226 0.31363755 0.4130064 4.510653 -1.4127065 -0.7770266 -1.9704778 -0.2578284 1.7933192 0.766218 0.2833458 1.6238923 -1.1178285 -2.2539499 -0.4856276 -1.5774311 -1.226621 -2.1752453 -0.9839839 0.5236647 0.40488207 1.2051122 -3.5464094 0.47924945 1.8233052 -1.7293744 -2.2879646 -3.030949 -0.79896426 3.9599519 -0.4572497 2.7494462 1.488423 0.7329856 2.2229214 0.97888577 -1.8813407 -2.8907983 -1.2430766 3.5433512 -2.9265509 3.3753645 3.3309155 1.3829892 2.2203312 3.5626047 1.0003327 -3.8765292 2.8108323 2.842067 1.8545537 -1.5393482 -0.6371148 1.8349819 2.851749 -0.43426841 -0.12404317 -0.83675027 0.6483691 5.3143744 -3.9705384 -1.2241167 2.6458974 -3.7960443 1.9278617 4.390822 -1.6441994 -4.871643 0.8434148 -1.3812269 0.8986952 2.6185546 1.1509199 2.502448 -3.7239115 -1.7322512 -1.3266944 -2.2336595 -1.7980604 3.1129007 -2.0723157 6.639617 3.3893025 -3.6107895 -1.072791 1.3160315 0.62538403 2.9067457 0.965113 1.4085538 -1.4917284 4.005905 1.0194612 -2.467614 -1.2617619 3.446436 -0.4682406 -3.1256895 -1.3798248 2.4209118 0.9511681 -3.5142314 0.90897566 -0.123840354 0.5063865 4.0204654 -0.037571043 -0.034751415 -0.612357 -2.7076108 -1.0792116 2.4420469 0.35175613 -0.14734769 -0.616622 -1.848936 -5.0653996 0.32407916 2.1138344 0.64927316 1.0818218 1.4768698 -0.40907454 3.9603288 2.513271 -1.7836866 3.3320582 1.9217849 0.3348077 2.1115403 2.0684578 -1.5515816 1.164851 1.3743165 -1.3378569 1.1357204 -3.8271883 -4.717301 0.032914072 -5.0960913 0.82345515 1.6227657 -0.85246986 0.81559 -1.5486772 2.3166556 5.1199384 -0.11022096 -1.9331492 -1.2589287 1.9743625 0.99076307 -0.30967918 0.8029643 -0.8299197 0.6445261 -1.1250423 -0.12297624 1.2886373 -1.7962539 -2.5950787 2.732885 0.13007355 -1.6156683 1.9650536 1.9812483 2.7061567 1.630003 -1.2281178 -1.6456195 0.52963436 1.1387311 -2.0139325 0.41899425 -3.440355 -0.15822446 -0.6212336 -3.3996522 0.5499318 -1.4467473 -1.1766607 -1.1716509 0.92045915 0.8440522 2.0283256 0.6098046 -0.595406 1.6679139 3.1489644 4.8918242 -2.1362894 1.2946682 1.2130954 0.70532614 0.55454475 -2.8759837 -3.8884304 -1.3823615 3.6968946 1.5039262 -1.2435788 3.3111558 -1.5370358 1.1139247 -0.79598355 2.3544545 1.2069671 3.7317405 -1.6141374 1.4081802 -2.8165493 1.1677618 0.13619977 -0.15752873 2.9566433	Benzocaine is a benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina. It has a role as a topical anaesthetic, an antipruritic drug, an allergen and a sensitiser. It is a benzoate ester and a substituted aniline.
51548329	3.4283686 3.4445724 -1.7501057 -2.7766933 -4.6970735 -3.7263868 -3.4479985 -0.4075467 -0.75075424 4.1307483 4.020187 -2.0716536 0.9780328 5.891464 0.7047982 -1.4393994 4.5349545 -1.6513317 -5.243034 3.3571255 -3.0414062 -4.799444 -5.0378513 -3.0265307 -4.8104753 0.31203002 2.1334717 9.542839 -0.33223194 -3.8193321 -0.8785273 -0.2083048 0.111333385 3.720772 7.0743065 0.3177245 0.6240078 2.537242 -0.47242203 1.2910873 -3.0635128 2.1086802 5.604941 -1.3966624 -0.7683897 -2.3749623 1.8226826 -1.6594404 -1.2393762 2.7378492 5.8103895 -2.5057945 2.0688567 1.2300987 2.7633817 2.798014 -0.8317091 0.72765577 -1.4567611 0.2793117 1.9630188 -1.678386 -2.0253286 4.602313 -2.6348507 2.2744079 1.6074902 2.0206244 2.8082833 -2.4901578 0.61680436 4.101734 -4.8301287 -2.3122737 -0.34027004 -3.3660867 -4.720826 5.170097 2.7440612 2.5985072 -3.9273334 -2.3825629 0.27608657 4.4621143 2.5934052 -4.5388064 1.4461598 -3.0490115 6.4936457 -2.883669 -0.09092667 -0.5355098 -0.49821585 2.3697944 -3.0390708 2.4120774 0.84251726 -0.34105396 -2.2025802 -1.3842345 3.8942828 -6.677708 -5.4705095 -1.0897782 2.6001341 1.4097075 -3.1881132 -4.2028236 -2.7034695 4.2563763 -1.7292582 1.0718766 -0.24089415 -1.8165821 3.532628 -4.3913517 0.8086003 1.0527021 3.6613064 4.40813 0.5691519 0.3485411 0.062241524 -1.3423553 2.7799692 -6.8954678 7.2044587 2.60886 -1.958648 4.1853747 3.561907 0.633568 -8.6318865 3.50145 6.0151167 1.6385236 2.7572606 1.7157007 7.0323167 4.978522 -1.7196878 -0.012621097 -1.8122133 3.798253 2.02793 -5.2770815 -3.0585818 4.6621747 -2.3007977 0.3460258 -2.8990424 -0.32600927 -5.7395134 1.975709 3.0904336 -2.5712972 4.0391645 3.0610478 3.1171486 -3.6517653 -6.527603 2.0851104 -2.5551875 -2.8084142 -4.13886 -3.701989 5.589499 3.7461898 -3.5810025 -0.18595691 -1.4463392 2.8537393 1.4771459 1.942653 -2.4002044 -2.583236 0.39847726 5.437358 0.7578043 0.6801333 1.390626 2.0340953 -4.369682 -0.28212175 0.23218748 -2.65049 -3.9673047 1.1561643 0.5536219 1.6074896 4.4631853 4.3931966 3.1920404 -2.4126406 0.19494142 1.0431617 3.9080985 -1.3619854 1.7552521 2.7682183 1.1142411 -0.09980429 2.0867934 4.879315 0.9942493 1.2394412 1.9738364 -1.4813832 1.6625719 3.0687966 0.38228673 0.13316524 0.2498117 -2.027054 3.404494 1.461902 -0.07860406 -2.3025775 -0.23553827 1.8180369 2.9633167 -1.3246133 -2.8249419 1.2959176 -2.5921097 -1.2708724 -0.22921203 -0.6418071 -1.587681 1.8022764 0.19201753 0.58392406 2.3620396 -1.522293 1.4465593 0.43030512 0.31371173 -0.6490004 -1.1247703 -3.1247306 -1.6855808 -1.615219 -2.999332 0.091901384 -2.3952615 -1.2529706 0.8500314 2.5369024 -2.319852 -3.067621 2.000985 1.8280318 0.11345482 2.8274417 -0.2615447 2.8503966 2.9658928 -2.0839782 0.32129526 -0.8001618 -3.2272549 -0.62899387 -3.4427903 -2.0355213 -5.9113564 0.05202756 0.4422774 -0.09063022 2.7720702 0.2836604 -2.3991823 -1.3940977 0.6474662 4.3766003 1.8108183 -3.096283 -0.05404139 -0.10556112 -1.5408221 -2.869786 -7.2152853 -0.06740892 -0.8878727 0.55766153 -0.2096699 -4.3166103 -4.816389 -0.57248056 4.1505513 2.8639836 2.0138302 -0.4406229 5.295092 -0.9741471 -1.2275113 -6.7308855 1.3780515 -0.42534417 0.19192895 3.690712	Valerenate is a monocarboxylic acid anion that is the conjugate base of valerenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a valerenic acid.
5320946	-2.8709047 2.5193946 -2.0402522 -2.5640934 0.7663305 -8.412676 -5.353431 2.9130642 -0.2623607 0.9472439 7.9914417 -9.017141 0.1321536 12.711949 7.4771233 -0.5472297 5.5244417 -0.10092835 -12.250482 5.4651823 -4.015136 -5.9519467 0.76673746 -6.0549393 2.2616918 -1.4070466 -1.2909198 8.377435 -3.2090228 -2.2876236 -0.3415722 -0.56532466 4.7717423 3.6408827 0.867808 4.356397 0.3531306 2.1235993 1.5731887 -1.9273282 -0.6820059 2.14369 -1.0676277 -7.5663776 2.7499027 -2.951183 8.544871 -4.483178 2.2719185 7.454945 6.498416 0.1031754 2.780675 4.465961 -2.0655503 2.1779013 -6.217593 -5.1579647 -3.7019825 -1.5211416 -3.3561904 -2.5931606 -2.3337042 1.2548968 -0.61536604 -0.6718078 0.90584123 1.9513892 -1.556915 5.254712 3.3978174 -1.9763764 -0.5653535 1.8760377 -2.9125004 -4.7552943 -7.1366014 11.228649 8.039225 7.6659617 0.9026087 -5.4147763 0.066333055 -0.479204 0.8622987 -0.9216124 -0.6911222 -3.1240802 10.419116 -4.2672615 -1.5023674 -7.672566 -0.4858564 -0.11837767 2.7127619 0.69666564 1.8375397 0.06374113 -5.161293 0.5709281 -1.1726143 -7.5635405 -7.89627 -2.437624 5.919006 2.3843734 0.013583638 -5.24232 2.581569 -1.3257428 -5.4659333 -1.9088509 -3.2734642 -0.63108087 7.772283 -4.332847 1.5972171 -1.7978967 2.8587303 7.6570034 4.2142496 0.46255526 -5.422441 -2.9903429 8.546006 -6.675155 4.979286 5.6056247 -5.2723956 1.9940424 3.3802924 1.859546 -7.849443 0.8638128 10.212203 5.8013043 -2.3721662 -4.278511 3.1527026 8.107012 -3.2902923 -2.3837953 -2.3700082 5.784496 11.098962 -6.390074 -1.0835326 0.67353606 -6.300302 0.45414722 9.50452 -3.723911 -14.575924 3.1256785 -4.4074926 3.0498388 5.9511743 1.0899075 0.21673034 -8.532319 -2.8178482 0.42109787 -1.8762499 -3.716734 10.525978 -3.6196642 11.872628 5.1215024 -2.3821442 -4.9289436 0.7435518 2.6281 6.6448035 -2.7824078 1.7097309 -1.3939468 4.612293 0.19592445 -4.7472196 3.1539724 4.791599 -2.0466635 -8.951237 -3.4726956 3.9170258 -2.2044868 -6.3036823 3.647207 -0.65480125 1.1756189 5.7599154 -1.827682 0.8514391 0.35250536 -7.2740855 -1.2311602 3.9327655 -2.0995016 -2.1693423 -2.2505703 1.4553972 -9.137358 2.3131409 3.144533 -0.43831334 -0.32560787 -1.4702226 -1.7875385 5.286088 2.2598863 -2.8733068 6.348041 0.34987372 0.14532588 4.2002335 1.639036 -1.5797038 5.2206044 -1.6545209 -4.6011786 1.8222785 -8.851584 -6.0197926 -2.3468192 -5.7657905 -1.2798921 8.572164 -3.1908333 2.1127791 -5.5931973 4.0300994 9.570576 2.5379095 -2.405031 -4.950634 -0.5388047 -2.7434425 0.81906855 -0.3819399 -3.0978463 0.6622186 -6.171361 -4.924819 -0.112866536 1.8343239 -2.0314395 4.170465 -0.8905655 -3.126347 1.9006381 0.36263445 5.77614 4.320437 0.35720336 -4.159486 -0.8283386 2.982608 -6.3377256 1.6786841 -6.77458 -1.0575256 -5.7113476 -5.6497808 5.204737 -7.7346363 -0.23909798 -1.0322189 0.9559958 0.6213796 5.5410895 4.8099785 -3.1789758 -0.5523229 10.943566 10.345919 -1.962668 4.944338 5.3918757 2.699465 -1.184132 -9.514571 -7.586115 -6.1430864 7.0408645 5.6354713 -5.4455385 4.0228624 -0.20074964 7.7250977 1.9947785 0.59189045 0.9537145 8.037246 -2.1742249 2.5667906 -4.8083453 2.3867962 -2.1808171 2.413362 4.398945	Rhamnocitrin is a monomethoxyflavone that is the 7-methyl ether derivative of kaempferol. It has a role as a plant metabolite. It is a trihydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a kaempferol.
183138	-0.43095145 8.099867 -1.7793813 -1.9000992 -1.4069172 -14.166475 -3.3570335 1.246461 6.8818645 1.755256 6.954547 -9.981055 -3.3550606 18.698675 7.6345487 -1.0615175 10.463818 -3.6173956 -22.326056 10.196842 -4.2425427 -12.276874 -4.3257675 -7.3911967 -4.719633 0.6679823 1.1071262 13.831256 -1.5686743 -4.098194 2.6126945 -1.1355606 7.1732726 10.059825 10.184651 4.390818 -1.4448984 6.3835444 1.051814 -3.7354345 -5.159663 3.8199632 -0.7804393 -8.615776 2.1075828 -4.8424644 7.5664196 -3.091329 3.6780467 14.017328 8.248975 -3.2157454 7.9363775 5.3337483 5.4592385 3.898407 -6.6462812 -0.318309 -4.614482 -2.0856185 -0.2892669 -5.0859737 -4.494696 5.646646 -3.5553827 -3.3453317 2.515699 7.2122755 -2.104266 -0.11806317 3.384684 1.2755969 -4.814873 1.3190743 -0.2307014 -7.5698028 -13.952147 15.474043 8.511225 8.686188 -2.5148935 -7.91783 -1.7623518 1.661558 2.6177137 -3.061848 1.604852 -4.424238 12.218383 -6.317691 -3.1005175 -4.880057 -0.16345339 1.0377692 0.77459365 1.0212387 5.7969637 4.444623 -3.267333 -1.486731 4.2379246 -11.501833 -13.788221 -2.1752222 8.685575 5.009771 -0.8268176 -4.4391174 3.1661036 -0.25723982 -6.3823533 1.2485634 -1.0655234 -3.7860868 12.922011 -8.898355 -0.67807853 -0.38736835 7.180045 9.4685955 8.975068 2.3740969 -9.401371 -4.4563084 10.762694 -16.742554 13.624599 4.759398 -10.896872 7.2032137 2.5751367 3.114184 -13.680254 6.472045 20.66023 7.644541 2.0311432 -2.4280658 9.7815895 15.727728 -7.942797 -2.1175582 -1.9464285 6.633599 17.455034 -9.367272 -6.3701696 7.250462 -11.51797 2.6739984 11.067723 -1.7661542 -20.264935 4.8262844 -3.050634 3.7395923 13.747759 5.203877 7.7979827 -10.815253 -12.1046095 2.6943061 -5.29517 -4.27712 9.089558 -3.554574 21.742134 10.668674 -6.8332934 -5.277449 1.8624724 6.60655 9.269113 -3.4601133 -1.3223382 -1.7524239 7.808527 7.461645 -3.7970653 3.8544142 -0.7801917 -0.1760881 -12.636003 -4.181266 3.4474475 -5.470522 -4.76498 -0.5312666 1.8420286 1.1498132 6.148686 2.4401777 2.1298318 2.7839296 -5.7006307 2.1457229 3.41535 -4.342672 0.7977027 0.20914033 2.6941836 -7.9657297 5.544176 9.575353 1.4654899 -0.0068005845 -3.8134704 -2.1936684 5.3057137 5.207333 -0.9750295 5.4402533 -3.0128102 -3.4698663 0.95579785 4.060895 -0.17273635 4.059368 2.397182 -6.0115232 1.9160447 -9.81824 -5.5304074 4.1471753 -7.208697 -7.703403 3.3951492 -2.1216295 4.605456 -3.5328312 6.1598516 9.629676 4.3534465 -1.8237766 -3.6946244 -0.06202825 2.6524973 -0.33293232 -4.864084 -5.779806 -2.0245743 -7.977004 -6.1790123 -1.528071 4.7131004 -0.29380146 4.295004 -2.5702662 -2.5316026 -1.2085865 1.4726509 7.804022 0.7465544 2.1161802 0.26339972 3.1462214 4.1931767 -12.605803 -2.0958097 -3.123914 -4.895465 -7.9608045 -3.501407 3.2988224 -7.2812734 -0.47800013 3.290205 2.000475 3.8578732 4.0681114 4.52324 -2.3839939 2.2290514 10.065397 13.802586 2.9693565 5.1624107 3.032865 4.913141 0.48964474 -11.999848 -8.164058 -6.992723 7.0389 10.4299 -9.985926 -0.7281481 -1.9421816 13.57946 2.419158 1.6609452 -1.0192254 16.608871 -2.540401 2.880249 -12.201466 2.153493 -3.5037334 4.2907357 7.027005	Myrciacitrin II is a flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5 and 2', a methoxy group at position 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavanone, a monomethoxyflavanone, a flavanone glycoside and a monosaccharide derivative.
7058055	4.208647 12.468852 2.8612416 -1.7876406 4.49172 -16.274723 -4.4504952 9.406931 8.68752 6.2702227 7.638199 -9.909583 -5.1384416 9.9271755 4.73276 -4.1668053 1.6654185 -1.8359966 -18.879164 6.635211 -10.812896 -8.657446 -13.727915 -3.5120883 -9.942568 1.8431123 -3.1241615 6.635104 -0.85876423 -8.354405 0.963737 1.3616059 2.633009 4.208937 13.013882 0.73251665 1.8396138 8.246556 2.4672234 -3.5335803 -9.057605 1.9580851 -2.7758183 -3.7503273 -7.0611963 1.4803598 4.5259213 0.10375848 -0.54560655 3.5127943 11.731135 -4.02713 7.252852 4.9914227 9.81064 -3.5486171 -1.5674019 -3.081476 -7.6340933 -5.940964 2.5939693 -4.758889 3.4574885 3.409677 -3.0378742 0.32538027 2.5526557 1.3169464 2.275583 0.13946992 0.5697261 2.1063092 -9.89041 1.956058 -1.295049 1.0902578 -10.995196 7.1572585 2.7284665 2.9770625 -1.9105434 -6.570062 0.020103347 2.7091112 -1.2896001 0.58698916 10.529243 3.7100034 6.580126 -6.05935 -2.5583417 -3.0414023 2.52877 -2.6707792 -5.2420855 -0.0054967925 8.554404 -0.72422177 2.0991616 -1.2602947 4.750718 2.4096174 -8.977154 0.31751147 1.6990497 -2.1546817 4.032505 -1.7687076 4.5431647 8.9830265 -8.760108 -0.75306606 -2.0553033 -2.8043272 13.781636 -0.900353 -0.62863797 -0.9933107 11.888553 5.557496 12.282538 -2.234976 -18.39179 0.50362456 7.8192196 -11.669005 17.41428 7.880807 -1.9703474 9.498188 3.0620368 2.739387 -10.241508 10.287929 17.317621 3.1827052 7.78548 -2.414283 12.5333805 10.139842 1.8407943 -2.7240639 2.649999 7.5178294 14.652109 -7.365644 -2.3882582 16.068579 -12.670575 1.34398 10.633808 1.6271317 -15.756163 -1.9931438 -1.6001695 3.5641468 12.013086 10.394744 10.678354 -4.7511096 -4.5791273 0.99059963 -12.930466 -4.0434504 3.6800199 -9.328193 19.062576 4.385762 -7.041626 -1.6672668 5.12121 2.7184112 9.541616 -6.789418 1.2100636 -2.7438617 7.7857018 1.3681328 7.7248774 1.6662621 -3.7495599 1.1591315 -2.0802064 -5.6489997 6.119115 -3.021182 0.4275915 -3.2787054 0.31768733 -4.16601 10.147802 3.970444 0.34780517 0.2259173 -6.019374 1.9154135 -1.1079371 -5.155018 -3.5553613 -1.6040764 -2.2573552 -5.401922 6.9813914 10.48975 4.519485 3.963879 0.7261216 -4.1530504 8.216723 8.7705 1.2917619 2.0460796 -1.916002 6.575142 -3.132306 6.8149204 3.0328822 5.95313 5.259207 -2.1564548 -2.0825443 -13.482061 -4.53939 2.9712396 -5.435791 -9.138074 -1.4841888 -4.8576055 3.0396867 -4.5235686 -2.0291383 7.1272345 0.6824211 -0.36117998 -0.8518751 0.22900769 9.824959 -2.9463236 -1.4322368 -3.5522773 2.219443 -5.2116723 -3.876688 -2.6363678 7.8934164 0.12720951 1.1084111 -3.042038 0.24298207 -3.5901659 4.899903 4.2598658 4.1648088 -0.010893658 1.5678228 7.8815327 -1.7488397 -13.054232 -4.154032 -2.591075 -3.2845592 -2.1669643 1.136795 1.8698137 2.1865065 -3.5163002 0.19718587 2.3209867 1.2188524 0.047338396 0.94341266 5.5918517 7.192358 -3.146271 14.6648445 3.5146158 4.138014 -8.284035 -0.121981435 4.36013 5.0255804 -7.034772 -3.691985 -0.76955426 4.8745914 -9.305857 -0.5620486 -7.066028 2.2949288 -3.8697786 6.1665497 0.40173808 7.5124607 -4.9474816 2.733202 -6.533971 -4.323 3.5798633 1.2002215 3.811518	ADP(3-) is a nucleoside 5'-diphosphate(3-) arising from deprotonation of all three diphosphate OH groups of adenosine 5'-diphosphate (ADP); major species present at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate base of an ADP and an ADP(2-).
8485	-0.17241067 3.119802 -0.51054156 -4.473095 3.557628 -6.8484197 -4.616634 4.9543104 -5.1509023 3.4297717 6.1219187 -8.591033 0.4505418 1.9430617 1.9124368 -4.1592646 -1.4463408 3.4679184 -8.729616 0.9637544 -7.0404963 -2.6736457 0.91060466 -10.454183 0.18822859 3.3279874 -0.37146324 6.8843775 -6.6503253 -3.6541908 -1.1996695 -2.5412936 0.14293237 5.328542 2.095021 6.0557218 -2.5832732 9.326135 -1.6513087 3.2837873 -2.30062 -4.8950863 2.497928 -1.1861892 -7.5331993 -1.3574561 3.3439803 -0.7552403 -1.623765 6.627387 5.4098024 4.3399305 5.1605926 5.064988 0.16324422 -2.8133843 -2.1906562 -2.4564214 -1.7198753 -2.270368 -0.7103232 -5.7542324 -0.19558015 6.6030526 1.9915997 1.6825532 -1.4112519 -0.6252403 1.6457242 0.39544457 0.7401462 -2.5607996 -1.7336719 4.0058155 -1.9555374 -1.5847493 -2.4318256 6.9590635 4.8409514 4.510005 -1.1302305 -2.9481206 1.0839494 4.225167 -0.012143254 -0.5478768 0.9144678 1.5029033 9.276921 -3.9599664 1.7867408 1.1137675 1.1988047 -0.5698847 1.4273683 -0.118534744 3.3931959 -1.5115564 -0.12896912 5.782586 -0.56947315 2.3893166 -6.2131124 0.14871074 -2.3338587 3.9011712 0.7032343 -1.2380326 3.4133468 5.901306 -7.3972363 2.3967621 -4.8985367 -3.6724434 3.2458649 -1.6419126 2.881723 3.3636224 2.529784 9.852312 7.7253714 2.0683954 -7.3633585 -3.6050894 5.985862 -8.961796 5.8277035 6.339982 1.774879 4.109044 8.838826 -4.209676 -3.8896732 3.72671 5.335661 -0.40141457 3.7580805 -1.2893853 7.511431 1.3161061 -6.239869 0.6017801 0.60873556 2.4952652 11.312321 -9.136607 -5.2181487 7.3410463 -6.58089 1.6053377 7.1796145 -4.519629 -5.203858 0.671594 -4.98082 2.1811504 4.493388 4.889009 7.9211206 -1.9246464 -4.3409986 0.87168884 -6.178476 -3.5094266 7.019163 -0.10931451 6.9891834 5.75614 -4.3726807 1.8874466 4.2795625 5.0505514 2.3976016 0.2178471 -0.6605199 -0.5964384 10.829284 3.3901627 -9.753904 -7.1769495 3.6575456 3.0011284 -4.944127 0.15505059 6.075337 4.056551 -3.0363264 1.6471534 2.877276 4.649059 5.249762 7.085879 -0.96691453 0.04029441 -2.2372687 -1.1028993 2.1849775 4.4647064 2.4131916 -0.1992444 -4.7036204 -7.665421 3.6345875 3.8948045 1.6318988 -2.408775 0.20175543 -0.28708506 3.300422 3.4150517 -4.854461 2.9054902 3.9272573 -3.6325283 2.4255512 0.17965075 -4.892021 -0.5935957 2.5059311 -4.6435084 -2.7326028 -1.5177877 -7.123954 2.0239577 -11.762433 0.18048207 0.60527545 -0.11460133 -1.798548 2.814178 0.38871253 6.540409 -2.1717076 -2.792071 -1.115286 0.8171617 6.2041 0.9816693 -2.6709366 0.9995576 -0.57689303 -4.4881215 0.76544684 -0.47099847 0.15182272 0.9376607 5.6804295 -2.8822262 -4.658247 4.2994184 2.9324667 2.9000723 1.3824646 0.9002844 -2.7766013 -2.2757063 4.533114 -5.6547422 -4.0165415 -5.630257 1.2014815 -4.3859286 -1.609632 -0.0658177 0.2869727 -1.8784281 -0.13350388 -2.9197004 4.086252 2.352371 -1.8397262 -3.7899225 0.41336644 6.0507126 5.665756 3.3195314 -1.079825 -0.56521684 5.9988008 -3.3626773 -6.987008 -5.152684 -3.8798614 3.1565557 8.8555765 -0.55080146 5.0772195 -1.1034914 7.5605254 3.3796515 7.139154 0.4070031 6.945661 -1.2416251 2.1197693 -5.4852834 3.7060318 -0.05663859 4.119209 5.098166	4-dodecylbenzenesulfonic acid is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group.
53262364	-7.715753 16.268536 8.373312 -1.6929083 1.1971343 -46.885242 5.9610653 -2.1647115 28.638067 10.39317 -1.4180151 -11.108863 -24.160427 17.1238 13.027768 -5.802966 13.7319565 -21.395052 -57.576275 26.79858 -14.469335 -36.933594 -26.25693 -10.765823 -21.481035 5.581215 5.308121 14.991661 4.4186845 -14.601088 6.349079 -4.4810734 6.4113536 20.976986 41.31408 -0.47928315 -12.539693 24.468834 4.7122474 0.07785482 -26.071672 9.922784 -5.211575 1.7829143 -6.812058 -1.197604 -2.817726 16.477755 -1.640803 50.6794 16.977703 -7.8286624 24.619865 2.5713837 37.581276 1.2016258 -10.131911 24.233978 -9.410108 -4.333694 10.424021 -17.065916 2.3432124 13.427267 -15.070115 0.05281031 10.957727 10.654677 -1.4694935 -18.538181 1.1221166 10.477869 -26.502594 10.832008 -0.021464892 -16.575085 -41.989323 26.692188 -1.1149008 6.7542205 -24.517208 -16.4118 -12.862369 7.6635146 13.777881 -6.136852 20.88049 5.0711126 18.8193 -8.211524 -4.0717773 -0.2282377 -1.3988798 8.392877 -5.2380366 -11.325664 19.894188 7.2679043 1.959183 -9.562211 23.789478 -3.5465696 -32.293922 -0.9244137 22.993008 10.497169 -3.717267 2.114172 3.0292668 12.274455 -18.51205 15.400292 9.140964 -4.47754 34.735405 -23.281593 -9.250578 13.153187 24.535107 18.733332 21.85902 8.642434 -25.939842 -8.974445 16.144236 -47.368423 40.052563 18.584263 -30.774876 19.14509 -0.3984787 9.646444 -30.890528 40.71041 50.462418 10.926078 11.669645 -8.89434 36.739285 33.50862 -19.935707 -1.0557898 7.980996 9.944142 51.253902 -17.160187 -18.474463 38.63663 -30.941477 4.687419 20.219492 10.382385 -22.683329 10.185529 -0.27103838 12.408948 43.971027 23.104189 46.780823 -11.372077 -43.94037 3.2237706 -20.546663 -0.6102444 13.719933 -5.860025 66.16523 19.273777 -27.233557 -0.9170209 19.806465 27.952814 18.451643 -4.126838 -8.099749 0.8404236 29.627047 30.294039 -7.597186 -5.222708 -26.308165 5.391808 -23.558853 0.43814176 1.6698027 -9.756583 5.9015684 -18.428911 8.655388 -2.0969644 15.320368 12.87241 6.507913 16.283436 3.1797438 16.010405 4.253396 1.9512252 5.47336 5.8531866 2.582832 -3.4588807 13.261546 33.097683 12.418139 -1.7214566 -5.8205996 2.2073298 -1.1251612 18.759544 4.7135525 -6.9694777 -18.202005 -9.826835 -12.769463 20.197756 -4.0152903 0.8619066 10.181762 -14.001686 -5.4360642 -2.2816505 -1.101374 22.369734 -9.956409 -23.026628 -23.19952 7.7289715 11.143447 11.815655 0.017140016 6.2683268 6.61836 3.3230233 -6.072606 3.3662581 25.133528 -2.4510245 -33.532578 -15.256438 -7.8864193 -2.494244 -1.7606194 -6.0262675 20.034552 6.2210107 4.7815657 -16.990284 -6.185481 -6.7772107 8.665473 7.8543315 -15.748149 15.02631 15.276655 20.119692 0.52487427 -34.547886 -14.629313 10.452638 -18.011868 -14.152694 5.1233864 -3.523682 4.7385564 -8.901942 16.36179 13.544786 24.737434 -4.8479204 2.8150394 -0.48714575 3.0865257 2.3010724 35.860527 31.9117 -4.538596 -15.798022 17.280634 15.870016 -0.22198749 -7.06255 6.1861553 2.2502928 22.9131 -21.223194 -14.5988865 -10.1090355 29.475035 8.186375 11.301806 -14.883673 41.095055 -4.787693 9.482938 -35.935673 -6.3912807 -9.6853075 19.147345 8.590623	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
4932	-0.95203924 7.5656877 0.2768809 -5.5283523 3.0123816 -6.140662 -8.139194 5.190698 -7.0026026 3.5097616 6.3725343 -6.3107038 1.1872219 2.7443566 3.0431886 -4.401822 1.5086302 1.8283718 -10.288029 3.45161 -6.404561 -2.7562027 -0.6701114 -9.830122 -0.35687664 1.6224622 1.1299044 7.9296694 -3.9284737 -6.7619724 -1.6540034 -4.2619762 -0.031055316 3.6741543 0.08785729 6.2085643 2.9642093 6.1987705 -1.8895313 3.0929153 -5.3729053 0.07636656 1.8759971 -4.756758 -6.34693 -2.2827914 5.7091737 -1.7778547 -1.8656213 5.368916 7.8052063 2.9975383 3.312162 3.6283612 -1.6369013 -3.297429 0.4643325 -4.2027445 -4.434663 -1.6080823 -0.44418588 -3.101929 1.5641747 5.0203705 1.6402042 1.3842051 0.034084678 -2.1222563 0.70749587 3.246976 0.25744814 3.8030467 -4.3791175 3.169787 -2.3078034 -0.34672794 -3.5237243 5.9857035 4.915746 7.6295247 -0.4212212 -3.3134294 1.5523713 2.257861 -1.5551414 -2.7250335 2.5804596 -0.96185386 10.292864 -1.9839888 -0.9038683 -3.7456734 1.2334163 1.1728714 1.534641 2.0320868 0.02763857 -0.9525383 -4.5962453 1.4490923 -0.7092881 -0.85327315 -5.5593934 -3.8050613 1.067269 1.9553409 0.5327598 -4.1452646 1.9143258 3.828146 -2.4291403 -5.478096 -8.648033 -1.7140833 5.76393 -2.581386 3.1430166 2.8792245 0.20198137 6.4854565 3.7487829 -0.28598163 -6.2810235 -1.0889937 7.31282 -9.418942 5.4577894 7.6774855 0.85669583 2.5251517 9.198364 -1.4071513 -7.3068666 4.1420145 6.654857 1.38267 -4.2011623 -3.8944774 5.2804813 4.270816 -4.0960264 -1.2668157 -0.8523281 5.028031 11.434674 -11.212925 -1.0487698 3.7510533 -7.351739 3.9888337 9.074209 -4.1980505 -11.523397 2.8744164 -2.8488538 0.78578824 5.5802646 2.956101 5.7950625 -7.930152 -5.5182333 -0.88311297 -4.720135 -5.1471353 8.535646 -2.641756 10.151871 4.7631593 -4.8187084 -1.0755984 0.07207049 1.0927398 5.652018 -0.97953796 2.6568332 -3.1893353 8.245886 2.2619624 -10.413682 -6.761501 8.859983 -0.2843734 -6.9519734 0.17225724 6.538831 3.081281 -5.646527 3.299213 -0.49129733 3.073329 5.3127265 2.0342813 -1.725801 -2.7080832 -4.978228 -1.2595217 2.9334478 2.9574072 0.7224912 -0.7110019 -2.1500733 -8.588453 1.9160345 4.4765787 0.4158138 -1.7817149 0.12410864 -1.4808254 5.0145254 3.7933292 -1.7384138 5.8652368 3.16622 -1.5588756 4.1786 0.9882502 -5.633281 0.9796229 2.4271157 -4.001637 2.617787 -3.450805 -6.906859 -0.037166208 -12.950166 1.5579597 3.9786434 0.5000311 -1.604041 -1.0879632 0.8578432 8.436613 -0.86199194 -4.486563 -0.08683949 0.3966598 2.2604396 -0.18104967 -0.009391876 -1.0226128 0.7742388 -2.356955 -0.41940886 -1.3962177 2.5920901 -2.691845 2.5735853 -1.0072969 -4.745376 5.797011 4.5313625 6.265133 3.834178 -1.0246122 -5.4214 -2.0280323 5.6629677 -5.8095984 -0.69251907 -6.370158 1.2532787 -4.816315 -4.757635 0.32226032 -2.0618718 -0.4446637 -0.7259546 0.2804619 4.184721 2.0653863 1.8022441 -2.3307338 1.960614 6.114889 10.919746 -1.0105428 0.78795 2.067545 1.7154636 -0.42767793 -6.5606065 -6.9394026 -5.2469134 4.5325646 8.035622 -0.6146583 5.4618907 -0.87925905 6.5719547 -1.1977501 5.302564 2.1177459 7.4999013 -3.4542685 3.037912 -6.5389895 1.6756297 0.68716335 1.4921944 6.557131	Propafenone is an aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It is a secondary amino compound, a secondary alcohol and an aromatic ketone. It is a conjugate base of a propafenone(1+).
10185281	0.51817715 1.4217232 -3.9582257 -6.029687 -5.891994 -7.641649 -3.2550707 3.1798224 0.64268714 2.4167361 10.335646 -13.820198 2.4927833 13.68177 7.758483 -2.627625 11.008169 -1.9893545 -17.725716 2.617317 -6.0682755 -13.911799 0.69639254 -6.7939067 0.40375346 -2.3172774 2.6340642 17.773972 -4.593196 -5.659644 0.893654 -5.9824963 2.1067395 8.213061 6.5643578 7.2385163 0.045302384 4.0788164 0.37857014 -0.067476586 0.099226415 -0.97828245 -0.27042407 -16.219934 -0.6279721 -3.031233 7.7124887 -4.4198847 4.8908205 11.725666 8.625028 -0.7840577 7.2198434 9.137195 -0.8308829 5.9529524 -7.2255726 -4.3466163 -4.0495687 -4.373305 0.19334257 -10.155291 -1.0136285 8.592873 -2.3726287 -1.6668656 7.2617745 8.435864 -1.671152 7.1823106 1.025845 -2.6058123 -9.325808 -2.4029982 -3.2721899 -7.153383 -7.1474094 12.141486 11.318517 12.064532 -0.5985665 -4.1953793 -3.5847185 5.31321 3.4455743 -5.7833853 -0.9854062 -4.4597554 14.229561 -2.98736 -1.6693451 -3.7838342 -0.6376331 -1.3742802 1.829797 9.228101 2.2584157 5.837833 -7.7425537 -1.9880939 2.8218544 -14.12357 -11.782114 -3.2527146 3.7870111 2.121674 -1.848008 -3.122227 -0.5633303 -2.5819952 -6.5456796 -2.5526953 -7.121439 -1.3683616 5.327596 -4.0488477 1.9106759 -1.5696712 3.597425 13.261728 6.285154 1.2706345 -5.399809 -2.3262215 9.2343445 -10.938658 12.638238 5.1860294 -5.9964933 5.4812856 9.73194 0.16917524 -15.15597 4.005729 13.095581 5.2780323 -3.0284157 -0.030432098 11.607735 10.495127 -8.056889 -4.467852 -7.3329225 7.512085 9.332589 -13.77646 -4.236462 0.10303576 -8.832624 -1.2336078 3.537559 -4.523262 -23.729893 5.371233 -2.678185 -1.8105198 8.445762 5.2333536 1.7923175 -8.842537 -6.7127533 3.7442694 0.39437833 -9.609441 5.9846783 -4.622795 15.861916 10.711284 -7.498841 -7.382283 -2.7515905 10.320336 6.048574 0.39605242 -3.440252 -3.2802315 5.8295307 6.294323 -7.5336676 -2.139372 6.083386 -2.480098 -11.682268 -4.350895 6.478094 -4.018615 -12.520315 8.876785 2.1283436 7.612045 6.531318 6.661639 0.20996544 -1.7100668 -3.4395275 -3.4112732 7.768737 -3.2308466 0.3064006 -0.118699305 0.07631327 -8.682764 4.618043 8.316204 -5.0736914 -1.9733243 4.419812 -2.4740012 7.715332 3.2895906 -3.8535514 6.2495213 -0.3385739 -4.447557 4.0008025 -0.013200365 -1.4936543 4.766597 1.8012332 -1.6553909 1.5612639 -6.9998636 -7.9280925 2.3469038 -10.993098 -1.2146069 6.882839 -2.4215302 2.0152326 -1.5345557 9.263505 10.67781 -0.12205796 -5.1598296 1.251753 1.5282147 -0.03337821 -2.8182783 -0.8597156 -7.8907647 -1.2191991 -1.6389204 -4.194807 -0.36570302 1.9634514 -1.3997835 2.0745046 1.6792835 -4.481758 -0.49364257 2.512063 6.690887 2.450211 0.9915602 -4.198761 -2.6696212 5.033187 -6.0945907 3.432213 -4.150034 0.8836797 -8.116164 -5.4416037 3.9172084 -6.1294837 4.462722 2.5706658 2.9458392 3.968672 3.1061234 8.088519 -6.2755375 0.99530023 14.045939 9.580744 -5.042178 6.348157 10.809857 2.5823765 -4.120173 -16.185328 -3.145429 -8.124765 8.897343 9.942755 -5.6810603 0.10624717 1.863439 9.711718 1.4122467 6.9491816 3.383009 10.520846 -5.3758416 -2.6933825 -11.635066 4.032875 -1.4727 2.851627 4.411771	Mallotophilippen A is a chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a histamine antagonist. It is a chromenol, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
71298228	-6.3855686 13.917495 7.5630693 -1.2000878 1.4375892 -40.29931 4.9836717 -1.5326948 24.514534 8.859755 -1.0855454 -9.782886 -19.495474 13.053072 10.486205 -4.916087 11.1103115 -18.151518 -48.569683 22.644028 -11.897886 -31.913462 -22.618626 -9.95957 -18.353247 4.839693 5.3119087 12.472219 3.591877 -13.109548 4.984189 -3.7616553 6.148515 18.083458 34.4884 0.5935534 -10.250064 20.803368 4.9102135 0.48182386 -22.18732 8.818387 -3.8362434 2.0766144 -6.409304 -0.5639357 -1.8685939 13.796895 -1.9003888 42.94049 14.813665 -6.3235154 20.694399 2.7206514 32.08541 0.72564375 -8.025906 20.369865 -7.3906446 -4.0138426 9.396925 -14.690205 2.4920182 11.210073 -13.079043 0.43408895 9.523197 8.54032 -1.4300066 -15.691813 1.7461731 9.245942 -22.366077 9.080014 0.107626125 -13.369078 -35.35173 22.5563 -1.4985311 5.3653107 -20.661236 -14.830707 -11.099526 6.3736978 11.547091 -5.274173 18.13869 4.8692822 16.297178 -7.0455837 -3.406889 -0.28236252 -0.52252686 7.9637737 -4.2297573 -9.220408 18.052402 5.8420963 0.84578705 -7.8993964 19.890644 -2.257679 -27.871805 -1.1526225 18.946209 8.335438 -2.982025 2.0932024 3.226903 10.777515 -15.636809 12.453343 7.2683353 -3.920809 29.520018 -19.623846 -8.060393 11.253775 20.990488 15.984063 18.645512 6.71706 -22.497684 -7.8872933 13.654959 -39.984497 33.817974 16.429043 -25.687227 17.038845 -0.05648906 9.120836 -26.152199 34.05259 43.202263 8.939766 10.1477165 -7.0989184 32.167267 28.249332 -16.092022 -0.5900332 6.8606577 8.850658 44.42585 -15.622218 -15.797738 33.134495 -26.025297 3.9787483 17.609955 8.410407 -19.794607 8.808913 0.0153402835 11.038453 37.163654 19.885345 40.214256 -9.665086 -37.78185 2.4492335 -17.862524 -1.3197998 12.0029545 -5.387731 56.334877 16.491848 -22.799406 -0.21352619 16.844349 23.348133 16.47759 -3.9351547 -6.4725466 0.96944547 26.752085 26.250494 -6.679473 -4.1667542 -21.735422 4.435161 -20.416807 0.62317735 2.2064064 -7.6311984 5.241944 -16.065712 6.7968936 -2.0300262 13.985459 10.874422 5.662186 13.251973 2.511179 14.304789 3.6779876 2.2399178 4.6797123 4.699083 1.0679847 -3.4582305 11.0689125 27.561798 10.231214 -1.9436983 -4.4468083 1.3494585 -1.0236888 15.810838 4.383011 -5.6544986 -15.251723 -7.9486594 -10.605772 17.613195 -4.467475 0.4549697 9.634199 -12.012489 -4.2734094 -1.2511091 -1.9022542 19.208939 -8.481645 -19.258175 -19.87557 6.5074143 9.021505 9.984459 0.041327834 4.991736 5.1027737 2.7423534 -4.9795694 3.0561812 21.643261 -1.7766155 -28.241756 -12.974582 -6.540815 -2.534738 -1.6119709 -5.22545 17.221209 4.8566384 3.7347767 -14.683673 -5.3538623 -4.998241 7.2907047 7.0526085 -12.779345 12.474954 12.819707 17.492374 0.49000508 -29.54906 -12.888563 8.047233 -14.669268 -12.341055 4.4702425 -2.7947214 4.068747 -7.8375077 14.331955 11.398085 20.60005 -4.3237543 1.9618206 0.61944157 3.070786 2.1339455 30.39178 28.0448 -3.6970463 -13.591466 15.126649 13.646479 0.086891234 -5.806608 5.210613 1.2316747 19.670385 -18.171013 -11.883728 -8.383867 24.697197 7.012351 10.453175 -12.975155 35.553867 -3.7837038 8.55101 -30.771511 -5.47986 -7.827168 16.631517 8.039828	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc is an amino pentasaccharide that is 2-acetamido-2-deoxyglucopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by 2-O-(alpha-L-fucopyranosyl)-beta-D-galactopyranosyl and 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups, respectively. It is an amino pentasaccharide and a member of acetamides.
70698213	6.565501 4.1331515 -3.3858354 -2.4952116 -7.026768 -2.8776286 -8.158189 -0.8034242 3.667753 11.168511 10.503183 -7.6961756 -2.0187805 15.348152 4.5578103 0.35875517 15.55342 -3.1952868 -11.529271 4.242494 -4.096854 -12.76832 -10.6613245 0.04178927 -10.557527 1.1882776 -0.9591119 20.246607 -0.49479112 -8.485222 3.2208037 2.2782028 -1.2755988 7.1356134 13.905213 -0.5262587 -0.78587615 5.345733 -7.403916 -2.179761 -6.0169992 5.6165547 16.823925 -4.2298193 -3.3527396 -3.8043826 3.1362104 -2.1090338 -1.6746479 5.6143146 7.697806 -9.530451 7.1002393 0.86911786 2.3249462 10.235807 -0.7525486 7.2956805 -2.4480102 -2.0461552 9.718342 -7.731602 -4.3193917 15.960129 -6.193243 -5.000929 4.5041084 4.932801 3.9209347 -5.0038652 -6.689584 2.65264 -9.644472 -1.703402 6.6897397 -5.136428 -2.2700315 12.680838 5.9067197 4.154456 -4.8946795 -1.8103503 -1.054183 9.541252 2.7252896 -7.171808 3.5733285 -8.029893 13.643662 -5.928929 4.2165995 -2.0181034 -3.2108014 2.404469 -3.5457485 6.248575 -0.45801535 3.013783 -5.9840646 -5.4768124 1.1570412 -13.632513 -7.8428473 0.86746806 7.978721 7.6580734 -8.16429 -11.685981 -4.5742645 10.290892 -10.077931 4.9765244 2.52025 -2.318484 9.238782 -7.2366247 -1.1167065 -1.7958293 8.107282 10.837826 4.453582 4.740626 -1.6547384 -2.1946876 11.437406 -15.782439 12.050406 4.431743 -4.860073 10.465126 2.0258842 1.6238608 -12.666868 2.8919392 10.882599 5.246226 4.9303074 4.7562904 11.526249 11.737609 -6.7265005 -0.64862245 0.468486 7.097233 1.5303932 -9.687736 -7.8503613 6.0491424 -7.2622747 -0.9039159 -6.6474934 -3.9656882 -9.859699 3.8319607 6.585921 -3.1424012 6.009123 6.356717 9.694696 -6.563316 -7.385087 2.4813702 -7.340224 -6.367858 -13.902945 -0.33206147 9.402854 4.7585945 -8.282797 -5.1367784 2.040114 8.194717 -0.11982158 1.3368845 -4.2921 -4.561775 -1.5416412 9.499251 -1.9100955 3.249146 -4.864048 5.3200874 -10.023193 -1.3058021 7.353387 0.24667317 -6.947261 1.8315611 2.2919905 1.4362079 9.004657 6.626502 5.755924 -6.567409 5.0928345 1.8334718 9.090365 -2.2324755 2.2037082 5.251535 4.463879 2.109171 6.3026114 11.554616 4.4290643 6.2018433 7.3352156 -3.5494213 2.7000463 5.7128158 0.087346956 -1.1424996 -7.7136574 -9.204163 3.7572908 2.888303 3.8839083 -3.5495422 -1.316711 2.6030796 7.5287876 -6.5230985 -6.6695395 -0.6854763 0.50224125 -9.620664 -3.5310628 2.1147718 1.1586586 6.4564223 -1.4795632 0.14175625 5.272954 -4.623763 2.9069047 4.315005 3.8297844 -0.23706521 -3.7347212 -12.781461 -6.024249 -0.09373 -6.5307746 2.261836 -7.536152 -1.3552928 0.26340887 8.237842 -4.907572 -6.828027 2.2536757 2.8236563 -2.786526 0.92618483 -0.55912924 9.555533 7.351307 -6.2028203 2.5187833 -0.3116247 -9.900273 1.4355339 -8.049144 0.2395377 -7.576916 -5.965768 2.3168497 -0.8729706 5.931232 -1.8594222 0.4933086 -3.0571952 -3.4574478 12.731613 8.419103 -2.2718213 -1.4040538 2.8833275 -3.6855497 -6.966746 -15.536009 -1.9530935 -0.99875605 2.0242999 -0.67706954 -8.779055 -14.727916 0.21134079 12.762071 6.2185287 6.0317264 -1.3726435 16.95617 4.2037573 -5.4917054 -15.466305 1.9448645 -3.6633365 1.2293352 7.7630763	Deoxyflindissone is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of oxolanes and a tirucallane triterpenoid.
53262277	-1.1757677 4.5963087 -1.1637092 -1.1891861 -4.1673503 -3.105924 -0.72922075 1.6689316 1.3388141 0.79368824 1.9605525 -3.0952172 -0.6739557 2.5607615 -0.0783084 -1.7370346 1.1369692 -0.64685297 -6.904067 2.5025601 -2.929912 -3.573965 -3.2092853 -1.8475708 -2.719666 0.20132333 0.7347162 2.8704505 -0.37616065 -2.9627545 0.676589 -3.3179266 0.63966286 2.8227637 3.6280015 1.8849062 -0.09068155 1.2494763 0.29841554 0.08345413 -1.6148616 -0.10751575 0.57002026 -2.6304462 -1.4365189 -1.7511835 1.4942552 0.49531564 -1.4112715 2.9206717 3.5697148 0.03166175 1.797125 2.0988245 0.9079569 0.7645589 -0.45389748 -0.7874549 -0.3179854 -0.5632025 -0.2831532 -1.3942189 -0.39710993 1.9470509 -1.5488662 1.485536 4.1989937 2.238023 -0.050611883 0.8718726 -0.2625845 1.3147842 -0.579108 -0.49041837 -0.5241471 -0.84658384 -2.462289 4.896361 2.1142263 3.5767353 -2.2215166 -2.264804 1.4711412 1.5750152 1.901464 -2.18668 1.8319933 0.3532642 5.338523 -1.9861932 -0.32755965 -1.9167192 -0.766224 -0.97587544 -0.6853087 1.8190715 2.384507 0.39070973 -1.5359079 0.048727155 1.6865704 -2.0891979 -3.91746 -1.4325434 1.670884 -0.2584117 -0.1316177 1.6891847 -0.20049976 0.058585554 -1.5651546 -0.6476053 -0.24586014 -1.0680215 3.2303407 0.06094777 -2.4803836 -0.7951086 3.0984647 2.7194014 0.620614 0.5155326 -4.829791 -1.0787799 0.90482104 -3.3713412 3.5724747 3.8153946 -1.2194909 1.5037378 2.9124246 0.086521775 -3.9912019 1.5610195 6.289136 0.60424244 1.4597151 -0.25197554 4.216741 2.4079509 -1.0711625 -0.00960654 -0.2703515 3.2784293 5.222432 -3.1608462 -1.9551347 3.706495 -1.6434947 -0.8108972 2.5630302 -0.37470096 -6.3969026 1.30578 -0.5257031 0.35114646 4.853453 2.201128 0.62239254 -2.3418393 -1.6780508 0.5238097 -1.669643 -0.912622 2.0104165 -2.337316 6.9906106 1.0649441 -2.6005692 0.1764322 -0.5305289 1.5997136 3.0105126 -1.9440593 -1.3675456 -0.1735241 3.6263838 3.2506967 -0.1880638 0.021444485 -1.1585387 -0.9341123 -4.0031624 -0.37476477 -0.26351696 -0.41754338 -0.3657533 1.961952 2.8378396 0.9359218 1.5852093 3.106855 0.6482708 1.0492544 -0.2964486 0.7868935 2.7036824 -0.23945132 0.57680845 0.35373375 0.062394466 -2.084361 1.7024101 3.946928 1.4357588 0.41173825 -0.55482286 -2.9912195 1.1136463 1.4047877 1.6676842 1.1591299 0.6425073 -0.890545 0.8015115 1.0915475 -0.74631697 1.4480445 1.7338369 0.7865249 1.0893664 -3.5153687 -0.4621064 2.7610805 -4.236758 -1.7636627 0.30547786 -0.81362396 -0.45067108 0.111624226 1.7077075 2.4688525 2.3743982 0.07234008 1.3238336 -1.7479144 0.8359996 1.2721126 -0.8763786 -1.6592995 -0.8103692 -4.530311 -2.7639732 -0.11401136 2.763079 -1.0742228 0.71651745 -0.14240405 -2.3748717 -0.85441315 3.653945 2.1002467 1.1185688 2.3067071 0.5368018 -0.2454102 1.8702047 -3.0859194 -0.69695115 -0.63260406 -0.32342684 -2.0415304 -0.23827213 1.0430816 -1.00028 -0.6406946 1.250237 -0.3003742 2.5356019 -0.22463416 0.95933247 0.32036316 -1.1391499 1.8544755 4.788631 2.1327028 1.7782829 0.3045404 0.93786556 -0.93605405 -3.2641628 -1.0719478 -1.4909464 3.116454 5.286619 -2.8099878 -3.6886566 1.1857688 4.2515154 1.3896953 1.5028075 -1.2117655 5.5833874 -2.8106678 1.8334862 -4.394268 1.0328633 -1.3433199 0.34771445 2.3441558	Monodehydro-L-ascorbate(1-) is the conjugate base of monodehydro-L-ascorbic acid arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a monodehydro-L-ascorbic acid.
40488837	4.1307425 6.1418357 2.1996024 -3.9995675 -0.988255 -5.7150803 -4.498394 2.524566 -6.259433 6.572309 9.36976 -6.385293 2.1559172 0.66549313 0.73702455 -4.9414773 3.245089 4.14077 -10.996854 1.8943948 -2.3207283 -3.6636581 -2.1540918 -8.73993 -4.701669 6.46828 1.8615464 10.314964 -3.5023572 -6.599943 -0.45374253 -5.88118 -2.3233414 5.0312295 11.866761 4.6570463 -1.7421601 9.82394 -0.4792089 5.3130174 -0.5648227 -7.0254345 -0.23298593 -1.0034748 -7.765712 2.4926727 -0.54395074 1.9106784 -2.0828636 5.3603015 7.571323 3.5537117 7.409525 6.023528 4.2531123 -4.648301 -0.45134723 -0.24242434 -0.48760137 -2.9686153 1.1114874 -8.665437 -1.1594441 10.466654 2.6945539 -0.017798007 2.1374528 0.015007563 4.7717657 -8.986692 2.9277651 -1.2413706 -4.964514 1.4779601 -0.9634309 1.6647928 -3.8107803 7.594559 2.0141819 1.6171343 -4.069171 -1.3613714 1.4751667 8.291234 2.0969374 -0.3867496 0.5578789 1.0904763 7.8599615 -7.488594 1.6907494 4.837933 6.301577 -2.3481557 -2.5622091 -1.1594422 0.9277463 0.8917844 2.4028685 2.4797478 4.046468 0.80857056 -6.1861563 -0.70464146 -6.277718 5.7348166 0.63712704 -0.48476264 4.138416 7.2014775 -4.3700633 2.5237505 -8.823083 -4.0544696 1.2679465 0.82455707 -4.752117 4.9141464 7.086644 8.738917 13.020848 0.80485 0.12396837 -0.43623894 7.3561077 -17.597404 9.242973 11.244223 -4.0011063 9.224593 9.316829 -6.759096 -5.1823926 4.3601704 9.110505 -2.1940966 4.8872313 0.7901442 11.5376425 4.769592 -3.2229967 -0.19043112 2.3034291 5.6565466 9.843341 -12.401837 -3.6164384 10.361202 -7.3432274 -0.009971015 0.3911723 -0.4447331 -9.914816 0.9547605 -2.6933343 2.3838372 3.08472 8.192349 13.694527 -3.2518451 -12.282736 4.4467797 -2.7710826 -5.7662306 8.247976 -0.73567265 5.111689 9.693275 -4.731198 5.4596887 1.3027484 6.811812 0.3675915 2.505668 -1.2145436 1.5158851 10.681815 4.307027 -5.2379875 -5.477826 0.21742478 3.2633188 -4.7143764 0.29860094 6.4951763 1.4989046 -2.6684833 -1.7800618 4.2182736 6.249774 2.270955 10.065736 -0.40064186 0.27106905 0.58730185 5.4231267 4.0290723 4.341583 4.995878 2.274254 -2.2045555 0.41268843 2.7541618 3.0213046 3.371277 -5.220293 0.46543115 -3.401824 1.0534363 -0.6713116 -3.4158967 0.7346827 4.7651854 -9.258727 2.7486367 -2.334697 -0.60027075 -6.360791 5.218053 -4.1177998 -3.1704826 6.7622156 -5.5977716 4.8191705 -14.618354 2.3849297 -7.455498 -1.8092974 -4.343466 4.699175 3.4751527 1.1070323 -1.3497937 -4.42776 2.114852 0.6112758 11.458933 -2.7549767 -7.303737 -4.938804 -1.3752847 -1.9781878 0.5780895 -2.058306 1.530262 3.477526 -0.10943636 -0.23218957 -3.856569 8.850478 8.469261 1.8183296 -2.5034206 2.5436633 4.2604685 -2.099825 8.501984 -5.072325 -8.898971 -5.9205008 3.2245004 -5.4339643 -2.1391938 -3.2466543 2.4242632 1.392518 5.0109015 -4.069138 8.647832 -2.3387394 -5.18233 -1.2221483 2.383597 2.3901186 0.7456758 11.433565 0.21370772 -0.5670024 6.1095023 -3.826728 -5.6443872 3.535185 -2.9420526 0.12596872 7.325421 4.496408 0.25102195 -4.834925 7.9319105 6.0541434 6.210984 1.4992456 6.9000707 -0.6744651 4.3306475 -3.9132729 2.6513822 0.6295407 2.0023823 3.3593285	(14R,15S)-EET(1-) is a 14,15-EET(1-) that is the conjugate base of (14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R,15S)-EET. It is an enantiomer of a (14S,15R)-EET(1-).
70697797	6.8401976 4.3577685 -3.293369 -1.6746124 -9.119508 -2.2880456 -6.4900637 0.32074848 3.5976212 11.513429 10.568124 -7.8267603 -1.3391352 17.081423 5.1766663 -2.8996809 18.109146 -2.1165504 -13.251096 4.3034205 -5.3237896 -15.176697 -9.731278 1.7301121 -10.03056 1.5703901 -1.2143985 19.174494 -0.56766415 -9.233577 2.3373327 0.56192696 0.11140224 9.308913 12.063554 0.5331857 1.7527657 5.0504313 -6.1399875 -1.730458 -5.623047 5.236645 18.675571 -7.352772 -2.8684368 -5.143042 3.8914912 -3.198119 -2.8866096 4.7462945 9.523028 -6.7718363 8.057702 1.8450842 1.3469706 13.485333 -1.9999559 5.750389 -1.1204302 -1.8897084 12.581464 -9.835041 -4.480615 15.261229 -4.057665 -4.4195166 6.103777 5.8685956 3.5655603 -2.8428376 -7.5176315 0.399221 -8.628124 -1.2274209 6.713639 -4.5179286 0.41819596 14.903598 6.415826 7.6902833 -2.5008552 -1.8031083 2.9216442 11.088507 3.2244644 -8.460446 4.7530212 -7.1353645 15.281526 -5.032316 4.7864556 -3.1183717 -4.3605046 0.9389783 -1.7724056 8.6376915 0.56988007 5.935882 -7.2754736 -3.2156785 -0.8945724 -12.837189 -7.7438483 1.5676708 8.736746 7.0454273 -6.7726088 -9.879777 -2.8576648 9.604296 -10.996197 4.1848593 1.9776684 -2.673322 8.954273 -3.6011398 -0.44544062 -4.725514 7.3538437 10.764465 2.9551425 3.4991965 -5.20705 -3.007408 10.739028 -15.475198 11.640925 3.8889005 -3.4385006 12.686129 3.467975 0.7317978 -12.206925 2.376411 12.709605 5.6426854 5.435248 4.8893704 9.5826645 9.295409 -6.8839736 -1.6441557 1.3182187 6.890212 4.3676853 -9.740223 -9.232043 5.65437 -6.075843 -2.7042415 -4.450956 -6.229913 -11.912982 5.7371087 4.253058 -2.6960208 4.5915704 5.394743 6.446983 -5.537601 -2.8371892 3.4333217 -7.894871 -5.85378 -11.452059 0.96224874 13.378133 5.3167496 -9.250792 -7.5038066 1.8125262 8.570274 1.7486115 0.14856884 -2.6814609 -4.8085628 -1.0694802 8.334999 -2.5020113 5.551412 -2.9360716 5.279213 -10.3113165 -2.144862 5.539206 0.36576456 -9.199124 6.0968018 3.0385764 2.2776728 7.995952 5.257914 4.424708 -6.043988 6.27931 1.4878598 10.094352 -2.9980333 2.2196033 4.883659 2.3910556 -1.8078094 4.870731 11.690842 2.6599169 6.0139046 6.418552 -5.2142506 4.1932783 5.8422146 2.1333413 1.6772898 -6.017582 -9.229188 4.57818 1.7095923 -0.15909371 -1.1624961 0.44371307 3.850924 8.458558 -11.261804 -5.879461 -1.8745008 -1.4443353 -12.320517 -0.85876924 1.2329323 3.691179 6.2184386 0.5534404 4.2101583 8.653725 -4.7175875 2.4172444 2.709764 3.6051593 0.7637145 -2.3554044 -14.281365 -6.207126 -2.304608 -9.619156 2.76187 -7.445722 -3.0841112 0.2622551 5.8711834 -8.102949 -8.824135 3.6281452 6.5554647 -0.12687822 3.3332853 -1.153887 9.682488 6.3682833 -3.9450316 1.5442218 -2.136682 -8.724839 2.939223 -7.8045344 1.3487947 -7.272681 -7.4874563 2.481071 -3.6475134 5.241823 -0.59010506 1.3806524 -3.3998451 -5.3580174 12.446926 10.010964 -4.234681 -1.9208248 6.8470836 -2.8707714 -7.4448667 -17.006983 -4.789115 -3.916808 5.6960063 3.203702 -8.2558565 -16.348875 1.8294082 12.802943 6.749179 5.7434354 -1.0065185 19.314308 2.2223415 -5.076228 -16.426363 4.9362464 -2.8726432 1.2553273 9.453617	Kadsuphilactone B is a pentacyclic triterpenoid isolated from Kadsura philippinensis, and has been shown to exhibit anti-HBV activity. It has a role as a metabolite and an anti-HBV agent. It is a pentacyclic triterpenoid, a terpene lactone, a delta-lactone and a tertiary alcohol.
42607530	-2.3012345 3.490281 -1.1960605 -5.127371 -1.4373466 -8.18479 -7.70376 1.3244183 -3.7892299 3.9035485 11.678286 -9.418667 4.774933 11.495655 7.4823275 -2.3370588 4.5220447 0.016541421 -13.262658 4.6475306 -2.2781382 -4.4370236 1.1369493 -9.936719 -1.6416107 -2.5362628 1.7487856 13.419173 -3.73142 -3.5137644 0.688251 -2.022111 4.0060735 3.5563068 3.2565007 5.506716 3.1154256 3.2302566 1.7164564 -1.2087849 0.7074853 2.9164886 -0.41469255 -8.537212 0.5085772 -4.3276796 7.0255146 -5.0396514 0.7942978 5.0591817 8.710568 -1.9114577 3.4302435 5.3948174 0.11517791 0.008490115 -5.8585725 -4.249373 -3.3284197 -3.0059028 -2.008242 -1.118218 -2.656855 5.227238 -1.9595737 0.28910705 1.5182271 -0.7578277 2.20111 2.36515 3.724676 1.440761 -4.7763486 1.8323971 -3.3694532 -2.155191 -10.200847 9.258661 8.822612 6.9227 -0.7690414 -4.0788455 -0.94872075 0.58947337 1.4842983 -2.0929923 -3.8753245 -5.0154123 9.843332 -2.5370417 -2.6326363 -4.8682203 3.9924397 1.2699175 2.409796 0.29225144 4.1854525 -0.49610054 -5.010322 -1.0882592 0.87212795 -6.1957965 -7.378345 -3.411373 2.006843 3.9710145 0.1581886 -7.923822 3.9692109 1.4111893 -2.7289336 -3.1541023 -8.198995 -3.4488537 5.486562 -3.569339 2.1365945 3.6072211 2.4053023 7.234512 5.0347414 -1.2945564 0.8930903 -0.5291871 7.863229 -10.824303 6.849135 6.7987313 -3.8261938 3.3281522 4.525253 -0.009643116 -11.2064495 2.3997316 8.704257 4.394328 -2.749998 -3.1043375 7.235678 9.320309 -4.269807 -0.19317225 -3.107572 4.0414057 9.832747 -14.489729 -2.526116 0.6152316 -7.4315877 2.481689 5.160942 -3.6072311 -14.966903 4.8416934 0.046118088 2.1254382 4.352912 2.3197134 5.198643 -9.080737 -7.1125326 0.72548896 -0.69280326 -4.4505105 9.353197 -2.9098966 8.050704 8.757298 -5.499142 -3.0542953 1.6500063 5.4523487 5.2096944 0.6252951 1.4033023 -2.7756395 7.2087226 3.7581623 -5.9506145 -0.58189946 6.5893583 -1.5460173 -9.092708 -4.047419 5.4277873 -1.7734016 -9.398698 2.065126 -1.5639927 1.1668241 4.5578027 0.33432603 3.0275397 -1.5638986 -2.9424295 0.45182538 6.6308737 -2.767394 1.1283863 0.9205545 2.22458 -6.0046935 2.8400865 3.4237487 -0.6020671 -0.7976929 -0.016577575 -3.900983 6.853931 1.7772205 -4.21518 6.5915117 2.6908607 -3.0211334 5.915365 1.1253892 -0.78473485 2.5802279 1.5572507 -3.1200788 3.7387218 -3.1953874 -9.344841 0.49122772 -8.31373 2.4082112 5.0143776 -0.52454406 0.98843485 -2.4515812 3.8645575 10.7157345 -0.13639046 -5.385383 -1.8345871 0.22978744 -3.1192703 -1.7123423 -2.3364797 -3.403281 -0.01941017 -2.4460962 -1.1857684 -1.690351 -0.34156492 0.018320724 2.05648 0.37040627 -4.381165 3.951546 0.34163326 5.6945596 4.4487367 -0.33338195 -4.0590744 -2.5553372 3.0546863 -5.2652364 0.7385835 -6.3897853 -1.9406633 -7.770229 -7.4545245 2.4243517 -7.328121 2.3625169 0.46124613 3.0411975 1.0624497 3.139954 1.3549552 -4.9300065 1.8566817 10.140135 6.647443 -2.9239545 3.6985283 7.4101024 3.5486126 -0.40193442 -12.437936 -2.0239716 -8.1785755 6.381087 5.342961 -3.6605978 5.4224644 -0.31754398 7.0130253 2.2012725 3.0268555 2.7305849 6.9109335 -1.9111915 1.7775131 -4.6728816 1.2005811 0.2782183 2.432387 6.563616	4'-O-methylbavachalcone is a member if the class of chalcones that is trans-chalcone substituted by a prenyl group at position 5', a hydroxy group at position 2' and methoxy groups at positions 4' and 4 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of phenols and an aromatic ether.
176947	-1.931468 3.1345172 -2.24048 -3.787011 1.7449592 -4.5547447 -4.219388 1.7598498 -1.7355139 -1.3622266 3.215661 -3.3483143 0.32376873 -0.026555508 0.94661194 -0.36252242 2.0601933 -0.22783014 -7.892391 3.9596865 -4.1036334 -4.662433 0.8481282 -5.178468 1.0327164 0.64365745 0.35922688 3.8876977 -0.6825271 -4.8608456 -2.0928857 -3.2040324 4.463786 4.8741517 -0.5010007 5.9469776 1.0349883 3.749529 1.5156491 2.0525048 -3.7438264 -0.16793108 0.99091065 -3.6726193 -2.6479368 -1.0506598 3.9450197 -3.459947 -1.8245405 3.702279 4.2392797 1.7787416 4.8537703 3.3950343 1.8356456 1.8503996 -2.020929 -1.1118089 -2.8172865 -1.2867765 1.2735026 0.36563444 1.5396023 2.530336 -2.5033097 2.5197306 2.1975539 2.7818654 -0.647702 1.9893289 2.5631845 4.257909 -1.9446473 -0.5902154 -2.4130456 -1.157439 -1.9725808 2.1717114 5.0622134 5.002586 -0.22252011 -4.1189446 -1.5777731 0.98916626 1.0259869 -1.7040471 -2.0342607 1.5565839 4.9076576 -0.5773935 -0.803682 -2.2466657 0.21883628 4.4006023 0.6830072 2.213286 -0.63179356 -0.003248766 -5.1360326 0.4776914 1.6099074 -1.3589017 -5.0033684 -2.4488451 0.38574868 -0.41494173 -1.7822953 -1.8730667 0.3130735 2.9527974 -2.8106992 -3.4991455 -3.2255893 -1.8429284 1.591526 -2.071767 2.552271 3.2219303 -1.7363366 3.5541503 1.996249 -4.0741754 -2.8435264 -2.1653802 3.6663787 -2.765076 4.362412 3.6675808 -0.64939964 1.1748632 3.0954075 -0.96357775 -5.660552 4.8260436 4.819026 2.0929966 -1.7368891 -1.9506378 5.6828165 2.479834 0.5877601 -1.0172688 -0.06615839 1.3009167 5.4844027 -7.935925 -3.0606184 3.4190824 -4.3759117 0.09992032 4.399267 -2.5579946 -4.977605 0.8273736 0.53228366 -0.2988721 5.5447683 0.0314354 0.6344306 -4.034858 -2.9124289 -0.9039038 -4.00641 -2.2819304 2.0038428 -4.5637455 8.731654 3.7512593 -4.3791404 -1.2486197 -1.6151594 0.44493178 5.34702 -1.2057006 2.3891306 -2.7588868 4.396869 -0.1918904 -4.1428847 -1.0879239 4.525628 -0.34383884 -4.1549764 0.34614947 4.301695 2.1693213 -5.7551217 2.194446 -1.1751078 0.7991586 7.2650547 1.1733088 0.352696 -1.7281586 -3.7333252 -1.5806713 3.4750645 -0.31242535 -0.13025603 -2.466654 -0.8025979 -5.5590067 2.303265 2.0648966 -1.2314827 -0.1301449 0.022862945 -0.275711 2.8301032 0.8891734 -2.5074327 4.8640203 2.513922 -0.08865799 4.9564676 0.32075897 -4.681492 -1.5859071 -0.55622697 0.19127843 2.9295154 -2.2331161 -5.658036 0.55410665 -3.4804313 1.0468118 2.4908264 -2.6990063 0.033860944 -1.6332065 2.3348217 4.9025173 -0.48676908 -1.7170501 -1.5323117 1.2932744 1.6083832 0.6352156 -2.6300752 1.6675694 0.84586334 -3.0981717 -1.5722041 1.9107641 -0.96505165 -2.3421166 3.6700025 0.21205835 -4.480659 0.023509651 3.2740412 3.5276957 1.2875459 -1.5980738 -4.0057592 -2.0894327 5.0814013 -0.5724796 1.0964522 -4.6403427 0.14415552 -2.692016 -1.5309647 2.5865896 -4.1260753 -0.84518516 -0.46847352 0.77053475 1.8696467 0.25312167 0.78536403 -1.5368037 2.7105439 6.198967 6.0985312 -3.447137 -0.5425877 2.952205 -1.8606789 0.17242599 -7.1917243 -2.6019254 -0.47001186 2.7885885 1.916919 0.26395845 2.9152672 -0.98126614 2.9393702 -2.5017002 4.3617325 0.1543626 2.8116734 -3.6024547 2.4071734 -2.2582126 2.144481 2.0919342 1.6693294 2.6711934	N-(3,4-dichlorophenyl)malonamic acid is a dicarboxylic acid monoamide that is the mono-(3,4-dichloroanilide) of malonic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a dichlorobenzene. It derives from a malonamic acid. It is a conjugate acid of a N-(3,4-dichlorophenyl)malonamate.
11966110	7.201084 21.602276 4.930714 -8.305551 7.3872113 -25.681835 -4.3221517 16.271574 3.287963 14.2923 18.091803 -15.991642 0.844867 8.153482 5.821926 -9.244637 7.9880767 1.1804293 -35.938828 14.36555 -20.112144 -18.068037 -18.146193 -20.304123 -17.394924 8.857279 4.8784904 20.969286 -9.239914 -15.676507 0.29000422 -0.9640146 3.1812623 17.568323 22.49742 9.742771 3.044739 22.187931 0.27489713 4.8619256 -11.98223 -2.0558658 -5.7121253 -8.7227335 -21.362312 0.43868384 6.312694 0.8564569 -2.3466907 11.243091 22.109673 0.84502345 13.3152485 12.657143 18.721403 -7.5699153 2.4092438 -0.69895726 -7.508611 -14.383053 3.7198775 -14.662732 11.456594 20.839228 -3.0767581 -0.3141193 5.2235346 1.4038262 6.8691344 1.9419265 1.1421494 6.3894305 -22.679995 10.800117 -1.3913656 3.5107815 -18.736176 11.843374 6.569035 6.974479 -10.504871 -9.209014 -0.35757542 12.267096 2.443421 -2.8382308 11.897177 6.3897896 19.94648 -12.989835 -3.3377166 0.2505989 9.80063 3.1748345 -6.0868306 -1.6310846 14.594099 -2.947404 7.609252 5.6228666 11.943437 10.209751 -13.327399 -1.6692762 -3.2989848 0.18526596 2.5692756 0.22115335 8.464259 24.231153 -19.030235 -2.3949268 -15.123623 -4.474383 13.986496 -3.278815 -4.7348733 4.452506 15.403081 16.758234 21.23495 -0.40261793 -25.217169 -0.5822854 13.074907 -26.967936 30.666206 18.338243 -4.5078135 23.062765 16.205227 -2.048485 -19.479603 20.833298 29.004616 -0.8906037 9.616188 0.87970406 30.809402 17.298485 -3.0412755 -4.633998 4.9384475 17.619633 30.00841 -27.894648 -9.189164 29.564783 -26.41823 3.9033422 16.208546 0.023200959 -25.533558 5.414297 -9.187909 6.540633 20.192873 23.622152 28.666603 -12.972991 -17.273458 2.4048314 -23.446486 -11.753962 11.8224 -10.348259 31.4045 15.503252 -16.90788 -0.15889348 7.797446 15.182344 11.463365 -5.424366 0.3689358 -6.0981455 28.410643 10.300274 -5.872584 -7.2769237 1.7260646 -2.366553 -8.3359165 -1.4849327 17.897697 3.1786027 -2.78473 -4.7454824 3.784272 0.8042914 15.762492 15.265261 3.133471 -5.193633 -3.895577 9.128356 4.21259 -2.179416 -0.35133338 -0.942567 -9.101858 -10.170822 13.233856 16.43274 2.894074 0.51894236 2.7981496 -4.401043 12.0302 12.409026 2.3198514 4.961625 3.1209235 0.038849175 2.1306372 11.243382 -7.3323965 7.1007824 14.749842 -2.7232726 -4.933795 -5.708455 -10.295124 10.060385 -21.916233 -8.309336 -8.027662 1.329107 0.012581229 0.507727 -0.11413936 13.19668 -8.243271 -6.7815685 -1.0608268 1.7137617 20.791283 -4.534789 -5.639623 -5.6010337 4.945223 -0.9285359 -0.22294465 -5.8963575 12.298279 -0.16070144 1.8443996 -9.633955 -5.288827 2.362428 16.055845 7.485611 4.782148 1.742582 -1.8422153 6.606659 7.0421486 -22.78963 -7.785049 -4.615243 -2.6994398 -10.929954 -5.972659 -4.04955 7.712607 -3.3955781 10.379091 0.6994666 11.404568 -7.379327 -1.8023735 3.7674298 12.9755125 -1.5974782 20.569122 9.977497 -4.6126356 -13.289288 2.972986 0.6428887 -0.7626269 -5.4520407 -9.268194 0.4808849 14.519238 -7.71 0.7737983 -7.217113 11.082664 -2.4352474 16.064249 -3.553596 16.237309 -5.7881665 3.72514 -18.695848 -0.55610836 8.421743 7.489877 8.590458	Trans-dodec-2-enoyl-CoA is an acyl-CoA having trans-dodec-2-enoyl as the S-acyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a trans-2-enoyl-CoA and a dodecenoyl-CoA. It derives from a coenzyme A and a trans-2-dodecenoic acid. It is a conjugate acid of a trans-dodec-2-enoyl-CoA(4-).
3485262	-0.61750615 1.3869144 -2.5460763 0.8191179 1.4075794 0.34906846 3.2995949 3.2394397 -5.8877325 7.0060606 6.714264 -4.31845 2.2966945 -2.2141519 3.8944638 -3.7961876 -0.80909574 -2.2541063 -5.530407 6.0680637 -3.1572561 -0.99124295 -4.9009876 -1.7546078 -0.45888275 3.1439812 0.5172883 -1.2395989 1.9550413 -9.716104 1.9761397 1.4494556 -5.9118814 8.023147 5.6854215 0.34787443 -2.241296 7.6157784 1.128733 -0.7065573 -0.8796482 0.9069575 -2.483869 -0.8958038 -1.0864209 2.624898 0.54617965 -2.9631705 -3.0814588 1.5282137 5.4367323 -4.6832695 3.714049 1.7115829 4.3798175 -0.43701804 1.4799796 -0.14579634 -2.3375797 -0.06339059 -0.058883205 1.3158361 3.9688694 7.6665835 -3.8378084 2.7829456 -0.8223522 -2.2325883 -1.5508115 -1.4533654 -2.0890598 -1.1936011 -9.546964 1.6686273 -1.534903 -0.53211987 -1.2633319 -3.7447934 5.447259 2.1876578 0.33505002 1.2113118 -2.343607 4.8329763 2.7123103 0.22662896 4.69114 2.0434754 -0.39704126 0.8896612 0.48961005 4.497498 -2.3110828 1.9117863 -2.788939 0.27460545 1.1454223 -2.8099523 6.802632 -0.7381217 0.4503362 -0.86992466 0.63432705 3.0213516 -2.0817077 1.729578 1.5264454 -2.238751 -2.9807417 5.5200434 -6.485366 0.49715143 -7.4634266 -3.4742026 -2.147391 1.5156157 1.577737 5.2146945 -5.0675097 3.2129455 4.874135 -1.6476892 0.6990813 0.28661028 3.9424324 -5.8037086 7.6237526 1.3308228 1.443692 7.1388235 8.049039 -4.0628858 -7.5174084 7.280676 0.44252115 -3.0752707 2.431177 -2.2683563 3.0947313 -0.3154304 -4.125525 0.63508177 0.879901 -1.4014093 1.0035337 0.63990337 1.088084 2.3199015 -3.2241 1.5525757 -0.4151985 -2.0317442 -4.9572964 2.2674758 -0.36644045 -6.9840918 0.76065576 -1.9795458 4.447935 -3.6068778 -2.060167 -2.0534444 -8.629309 3.5362992 3.2333374 -0.8705765 4.837353 9.03007 -3.6010354 1.5558846 2.7522526 0.85043657 1.9342918 4.2986217 1.878504 -2.870951 5.8393626 3.6695497 -4.814947 -0.08971926 1.027105 1.1314828 0.87013555 2.3374903 1.2583333 -2.5677874 -4.2683783 3.6556556 -1.6711881 -2.2484276 4.1674843 1.6468037 -0.87783074 0.8032569 1.3186873 -0.8326116 2.9421594 1.1436124 1.2438023 4.02158 2.2921681 -3.291043 2.7930899 0.8340512 0.42513236 -3.1538134 1.76747 1.6784754 -0.95522505 2.3945131 -2.3486283 5.3316627 8.432598 1.4766843 6.2622175 3.4969685 -1.905506 4.584041 -0.9413841 -0.26085728 -1.7161934 -2.9830756 -1.6395967 0.94235957 -5.044475 -0.48722702 1.7815349 -0.40095782 0.039585724 0.1140233 2.5713603 3.317823 -4.2464647 -1.1316187 0.9801135 5.004501 -2.6824315 -3.4295497 -1.7322706 -0.6213125 4.0129194 1.8178761 2.359496 -2.9714832 -6.0032 -0.5047294 1.796508 -0.49816763 -3.7655592 2.1480832 3.0453155 -0.29475546 4.382272 5.315776 0.39080235 1.1510993 2.6409194 -3.8130174 0.4482744 -0.70855725 2.0672178 0.18042329 -2.6558545 -2.7735326 -0.7386126 2.3750415 4.0269885 1.2857124 5.7940598 4.289666 -1.5672102 -1.9026189 4.807175 1.7794402 2.3874648 -6.7849092 0.09720621 2.483162 3.0738733 -4.154243 -2.89064 -3.3011801 -3.2208276 0.9374191 2.3880675 0.021295667 5.6271033 -0.85796225 0.601527 2.2896147 2.540696 -3.773645 1.4823574 -2.7896266 -0.5886243 -5.9317837 1.0697719 5.666978 6.240028 -1.0782013	Ziram is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It is a broad-spectrum fungicide and bird and animal repellent that is also used to accelerate the vulcanisation of rubber. It has a role as an apoptosis inducer and an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a zinc(2+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.
25240371	8.360243 14.366982 6.142076 -18.409052 1.2268317 -11.818043 -11.170673 12.448732 -16.100973 12.435228 19.35157 -17.115189 8.364476 -6.7124276 -2.7544656 -10.913753 3.3110394 18.124868 -24.721394 -1.6282218 -8.646603 -5.117101 3.1558983 -30.67976 -8.371724 16.727444 1.8738073 26.017181 -15.777362 -15.258476 2.1493404 -13.861122 -5.710712 13.756893 23.266462 15.447717 -9.76155 32.85414 -3.761076 17.438347 -2.3591015 -22.917173 -3.1289272 -8.324347 -25.391005 2.2170985 -5.547987 9.216115 -4.366178 14.931839 19.977905 11.667511 16.931854 14.781519 10.607807 -19.102333 1.4728079 -2.8163323 0.9241299 -8.865226 -3.7358673 -26.97353 -0.43773866 33.31216 13.961082 3.0545127 0.74793714 -4.1668363 14.118794 -9.942183 2.467585 -4.2972364 -13.468738 13.424331 -5.838233 3.7710657 -6.096302 18.775936 7.4461207 5.2602243 -16.218832 -1.5445746 2.6261523 21.221779 5.437128 -0.2934975 5.697666 7.4229536 31.924383 -20.022 7.5623136 14.6861 18.683605 -4.1282353 -0.7813873 -3.9820614 4.894021 -0.58535224 14.465943 16.283804 12.967597 9.44491 -13.443536 -2.3561366 -24.647007 14.054612 3.7630742 0.299244 10.214454 23.141438 -11.325821 11.360004 -25.41767 -6.46849 -0.36378944 2.435026 -10.105026 12.824285 16.874376 23.979397 32.596592 6.385495 -6.9470243 -1.2577125 14.947308 -44.324738 20.599321 31.683735 -0.08896032 22.140806 29.994566 -19.698944 -10.44423 10.820084 20.359072 -7.84346 9.805632 7.2504783 33.59059 4.5981092 -16.096586 2.458614 1.3856685 11.460294 26.671953 -41.82409 -11.839158 27.215446 -23.357862 1.5247289 4.131345 -0.8881805 -20.829418 7.1427054 -11.466596 8.647079 11.691853 26.850332 40.776077 -5.221987 -30.37738 9.107258 -12.0372 -18.757217 21.20557 2.5560696 12.899959 26.640656 -13.979682 19.693932 10.973221 22.01174 -4.5079684 6.0806108 -5.6914287 0.11272217 34.830708 11.684301 -29.559376 -28.29455 3.4848044 4.9578443 -12.116605 3.3481073 18.87052 11.582927 -7.1171527 1.3368983 13.033834 21.901411 3.8728638 34.651814 -3.9670134 -2.810875 1.8935659 5.032388 8.465626 17.476036 14.0865755 6.603084 -15.028224 -0.011209354 8.424489 6.9051714 5.7515397 -17.93465 2.6630769 -1.9196565 2.4204383 0.98941314 -13.515264 0.6135948 16.036623 -26.237347 3.590268 -5.5240736 -11.902178 -9.958766 24.27373 -9.122656 -9.495818 21.097069 -16.481516 13.449781 -48.234306 9.669426 -15.551521 0.34937382 -16.214933 17.139528 6.5417976 5.749713 -11.205363 -15.495829 4.5570283 2.9278862 31.712183 -2.9709673 -14.9435215 -3.9765067 -4.429454 -5.694677 8.381395 -6.7270746 4.931251 10.062657 3.7786343 -3.9141483 -10.6903 25.80261 18.167189 -2.478235 -3.801112 3.1523583 7.0632696 -10.098369 20.213501 -17.610956 -18.470728 -12.111161 7.5865703 -15.316004 -4.213383 -11.941747 14.270498 1.221213 4.1224256 -14.64169 20.53148 -9.001468 -14.201957 -9.912564 3.636593 7.507476 0.33025855 33.21728 -9.421616 -8.28722 20.718096 -11.759505 -15.872332 3.7189484 -9.566235 -3.906414 22.214146 16.082151 5.238897 -9.675564 17.726858 17.68482 20.315474 7.1467586 16.201681 -1.3072945 12.360621 -13.757676 14.066422 0.062290408 7.4766407 11.744366	1,2-dioleoyl-3-linoleoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as linoleoyl. It has a role as a mouse metabolite. It is a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. It derives from a linoleic acid and an oleic acid.
9543333	4.9012012 20.845097 3.3387954 -6.4458385 6.308093 -25.510376 -2.0502942 15.811473 6.087212 12.8154745 13.614149 -14.303184 -1.3929358 8.3813095 5.4822607 -8.828461 8.524185 -0.95696986 -33.860634 15.077627 -19.486288 -18.374453 -19.47309 -16.848295 -16.085476 7.2995358 4.6893406 17.707666 -7.6569457 -14.959452 -0.9742877 -0.3433593 4.8849745 17.274372 18.674978 8.378822 3.8738706 19.975767 0.8572503 4.556523 -13.405016 1.937715 -4.8036647 -8.140604 -20.983046 0.09989154 7.132157 0.9443623 -2.8165343 10.799464 20.213825 -0.18233943 12.361994 12.5292225 18.701818 -4.6564765 2.6090481 -0.8506101 -7.9150596 -13.5178585 4.8715787 -13.093117 12.113629 17.277596 -6.468918 -0.96684545 6.3007812 2.1075468 6.11805 4.248051 1.5450147 9.241202 -21.438347 9.243783 -0.9977137 1.6405858 -18.570612 9.25768 5.5754056 6.9284005 -8.688957 -11.035627 -1.3096428 9.496436 2.410387 -3.0151181 11.584327 7.730208 16.25842 -10.62949 -4.9465084 -1.1095327 7.8315287 5.0346613 -5.8538327 -0.67539775 14.807047 -3.2982454 5.4624767 2.738153 10.288755 8.579592 -12.879958 -2.9044087 -1.675608 -2.2222784 0.74059594 -0.18398798 7.5190215 22.200443 -17.64952 -3.926937 -12.617229 -2.7795925 13.116479 -3.1782603 -2.1126592 2.5739117 12.465016 14.318594 16.946056 -0.85985386 -26.118153 -0.9227494 10.990015 -21.574287 29.028936 15.485153 -4.3406777 20.673027 13.6371155 1.0296758 -18.320356 19.367065 27.816105 0.37273848 7.686351 0.7166536 29.76953 16.686749 -1.9113622 -5.285537 4.820781 17.85193 28.714071 -24.720043 -8.180245 26.863127 -24.815004 4.9113545 16.937283 -0.12511294 -25.180046 4.4251714 -7.8843937 6.39209 21.80792 22.001104 25.831945 -12.512508 -16.680033 1.2184991 -22.76023 -10.194743 8.531719 -12.149128 32.226276 12.502331 -16.468409 -1.7241924 7.19183 11.778286 13.268067 -6.2933855 1.3107458 -6.4202 26.468338 10.357623 -3.3534842 -4.739722 2.6065764 -3.8730826 -8.129157 -0.84414613 16.891026 2.6930673 -2.8163066 -4.2989216 2.800591 -0.77194834 17.420502 12.5987015 3.9746015 -5.5913343 -5.735631 7.9529305 3.8352895 -2.1805425 -2.0938056 -2.6986415 -9.818326 -10.414389 12.832833 17.313095 2.249116 2.4093096 2.9658298 -3.0533476 12.351226 13.774709 4.926955 5.4906907 0.46584302 2.253096 3.0447967 11.674616 -7.802038 7.6784525 14.408339 -1.354289 -3.9641597 -7.560014 -9.480711 9.8833065 -18.036543 -9.94907 -6.13078 3.7255375 0.50266296 -1.4411794 -0.17097002 12.361446 -8.60989 -5.949922 -1.1107823 2.6342976 19.060848 -3.459227 -4.4096994 -5.240836 6.05705 0.23015541 -2.2675781 -4.8579316 12.300283 -3.8310711 1.6144859 -9.162308 -4.558298 -1.344274 15.949752 7.8963966 4.0716705 1.035889 -2.629337 8.033617 5.991229 -21.247879 -6.0271316 -3.7629988 -3.020898 -11.204098 -4.44687 -2.5222142 6.03794 -3.8322263 9.266292 1.7429726 9.325908 -7.890319 -1.2734927 6.7393785 14.507469 -1.187211 22.325348 7.2471657 -4.6892543 -13.8536 -1.0209049 1.6753058 0.25232625 -5.7550907 -6.8034353 -0.19038333 12.9858885 -10.585731 -0.11232052 -6.445281 10.582868 -5.3243923 16.192955 -5.3382497 16.089024 -5.9441485 2.3728447 -18.57373 -1.5948216 7.9335113 8.827948 8.414832	Adipoyl-CoA is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of adipic acid. It derives from an adipic acid and a hexanoyl-CoA. It is a conjugate acid of an adipoyl-CoA(5-).
12312732	6.173025 3.1000526 -0.6527059 -1.2095478 -5.361856 2.2411008 -3.111466 1.6011971 -1.608393 9.709283 6.8545227 -4.824369 0.1266531 10.395093 0.97308785 -0.2378095 15.420169 -1.8869226 -6.425442 1.4316094 -3.546184 -6.1281624 -5.5726805 -2.3591113 -7.6765866 1.8194997 0.6917544 14.031314 -1.3004762 -3.358893 0.665686 1.9757514 -1.4335198 5.415138 9.259904 -1.4420791 0.33741757 3.570611 -3.5001137 0.53390235 -3.237063 -0.9097806 9.91345 -3.838463 -2.7818956 -1.9915069 1.1386155 -1.7649455 -1.4502382 2.591412 4.017355 -3.1929464 4.589137 1.2878548 1.4927901 9.582387 -0.6756416 5.8399024 -0.35096666 -0.8233818 6.335842 -5.653423 -2.287214 11.737057 0.2719827 -2.4668908 2.6066601 2.5168972 4.5674353 -3.7146697 -2.428977 1.693787 -5.990974 -0.2886777 4.206371 -1.742624 -0.56705964 8.333062 4.6521215 2.8788462 -3.7065566 0.3187488 0.40881142 7.682145 2.8817937 -2.7915082 2.6564522 -3.820626 9.936452 -3.5624573 1.826976 1.0368357 -1.5969442 2.2687464 -1.5863477 3.6380281 -0.4472731 2.337891 -2.0172143 0.8182819 3.6048064 -6.9905205 -4.019348 1.4479024 0.9909711 5.156163 -5.157544 -3.6170754 0.047664136 8.310283 -5.3195424 2.6159496 -1.5913697 -2.7058344 1.3856307 -3.953288 -1.6685015 -3.8056698 5.2613654 7.359045 1.2635592 3.2015433 -1.391799 -2.242071 4.2263613 -8.474172 5.234135 0.32918662 -1.7852852 7.6343794 1.0043554 -3.3278568 -9.022649 1.5023836 6.0785937 2.1200516 2.5959089 4.572798 8.297444 4.613019 -6.7630086 -1.6183085 2.3473792 6.6877956 1.5144081 -7.061704 -5.797762 5.486027 -6.387687 0.9785151 -6.253003 -2.3368902 -7.9243026 5.3550754 3.7708285 -2.2565167 0.8453932 6.986786 7.1676598 -3.9427168 -1.8448102 4.228502 -4.787485 -5.27231 -8.749212 2.4476342 5.050311 4.444947 -2.0566065 -2.7836623 -0.95025283 5.276189 -1.6792147 -0.19693473 -1.687176 -4.388478 0.15220207 4.93286 -1.3377153 2.5418642 0.6031939 1.7709337 -2.998889 -0.14931147 6.4651318 -1.7850618 -6.421559 0.71198714 2.176045 2.0149899 7.0086913 5.3889213 2.7125304 -5.1690965 2.6836047 3.7364607 5.4021683 -2.5169857 2.8811507 4.0862155 1.5245715 0.26387823 5.2958126 5.4958053 -1.3091536 -0.2718432 2.4641304 -2.5967355 2.1850135 2.608432 1.1746906 1.9181451 -3.030125 -6.119438 3.6642191 0.5403682 0.26740623 -4.292382 3.2585738 3.3086786 5.3822823 -1.1027972 -3.7879071 0.5082077 -5.6961317 -5.2200704 -3.6447752 0.667066 0.4215735 4.847686 -1.4144639 -0.59948075 4.531384 -4.5479574 1.4598433 2.8128304 5.630227 -1.9181933 -1.2068712 -9.584959 -2.6085079 0.41463172 -2.331125 -1.2884609 -4.989233 0.6668515 0.00067438744 3.2801592 -3.101538 -1.6846983 2.0322444 5.102941 -0.52901745 2.3418922 0.6772938 5.87836 6.007326 -5.8468432 0.16098888 -1.7196013 -6.213088 2.754121 -5.838902 -3.804582 -5.164715 -2.2440953 3.8537574 -1.7046779 5.42601 -0.8457806 -2.9411557 -1.1658064 -1.1185235 6.896113 3.1816356 -2.4966059 -2.563918 3.8905907 -1.7782905 -6.7399993 -12.211509 -3.1369767 -5.6126184 -0.9637446 -0.6181249 -5.0541487 -9.668243 -2.966227 8.465796 4.689476 3.8539915 0.15301535 10.546874 4.3936443 -3.4349952 -9.228318 2.4831624 0.9964986 0.34198695 5.920023	Ent-manool is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a tertiary alcohol and a labdane diterpenoid.
13999769	0.6103673 -0.14071803 0.40422982 -1.1497307 -4.3569107 -2.1354208 1.1126777 1.2465265 -0.08929048 2.7969427 1.7204334 -0.1267508 0.7441333 -0.59587884 -0.22342905 -1.8280318 2.8814676 -0.7271414 -2.8195388 0.6432185 -2.1970859 -2.7166867 -0.5175218 -3.1831236 -2.4083462 -0.7109773 1.7638402 3.6401184 -1.3310426 -2.1130202 -1.3416016 -1.3387011 1.5965865 3.086845 1.4307559 1.8830671 1.5828689 1.1106168 0.5227556 3.331442 -0.6825042 0.9068811 0.9160901 -1.2254931 -1.5780708 0.97722936 1.8935941 -0.31925812 -1.3202039 1.0862949 2.8168542 -0.2578506 2.1655853 1.7045493 2.397403 2.5637395 0.84376645 -0.9393115 -0.2608257 -0.90870357 1.8185929 -1.690608 1.0137961 2.1505792 -1.9616029 0.8143573 2.166767 0.2184461 1.059302 0.10341884 0.83772343 2.3448339 -3.5639682 0.4044053 -0.9086864 -0.4308013 -2.2395787 -0.6213193 1.0269265 0.26422328 -1.3291631 -1.2986981 -0.25888392 1.2313162 1.6751838 -1.6486466 0.20259264 1.4287901 0.91193515 0.733653 -0.95760596 -0.29987195 0.0051489323 2.1293197 -0.96824026 1.6236387 2.4973714 0.15165865 -0.540625 -0.4240272 1.6090937 -0.4539851 -0.2923193 -1.2325473 -1.3775231 -0.54726577 -2.0048516 0.83618987 1.0101477 2.3994482 -1.3699281 -0.9490865 -2.3147824 -1.193553 -0.112637915 0.20829874 0.38138142 0.58348346 0.7687048 1.2857411 0.31613678 -0.7113013 -0.27697578 -1.219929 -1.0608809 -1.8418542 2.750358 2.7329607 0.014170498 2.630827 1.4672607 -0.45459569 -3.7863758 1.4769782 1.8112969 0.865669 0.7529554 1.0123793 4.588616 1.0103931 -1.9593138 -0.52851653 -0.20263049 2.4780684 3.4551048 -4.8301535 -1.6240165 2.107956 -0.6852782 0.8467625 -0.26193553 -1.4654117 -2.9688048 0.97299504 0.4413531 0.11191954 1.2158967 1.0298958 2.1461496 -0.54884887 -2.3324602 1.1403024 -1.2555932 -1.9471883 -1.4970332 -1.9077353 3.6110523 3.085389 -3.0953648 0.09164468 1.1555244 2.5657015 0.93230253 1.310817 1.0192794 -1.7561163 3.0694125 3.9393244 -0.4802106 -0.7906287 2.3634908 -1.268152 -2.2206857 1.3537971 -0.25736234 -0.42102355 -2.40167 1.8135726 0.00046409667 0.5362197 2.6083012 2.137962 1.7863177 -0.66336447 0.638956 1.7028682 1.9059559 -0.5042033 0.24094263 0.14477888 -2.1845553 -0.67433894 1.1734111 2.4250398 -2.0189195 0.03815573 1.0493758 -0.04327017 1.6185448 1.6349834 1.1576964 0.5846539 -0.15243101 0.13141401 2.248304 0.72897816 -2.210795 0.06364278 1.7012583 2.0666823 1.2776655 0.3167226 -1.9894416 0.9867557 -3.2630424 -0.67873013 0.20562878 1.5325263 -0.73532736 0.1848565 1.2212408 2.4167078 -1.321069 -0.1421965 0.8271985 0.8139084 0.8755814 -0.5860707 -0.88223815 -1.0713475 1.7139053 0.9570509 -0.48469418 -0.7806548 0.32285887 -0.4055377 0.69187707 1.1309338 -2.1640804 -0.5744372 2.1088302 2.0995696 0.808409 1.533642 -1.4353863 0.15107131 0.53863794 -0.8895407 0.43877777 -0.21833561 -0.00022445619 -0.26798484 -0.630195 -0.67934895 -0.58989596 0.25903606 0.63654995 0.0877635 2.1039329 -0.9337492 -0.28373507 0.11561038 2.2536092 3.0489762 1.9319693 -1.3051354 -0.9640203 0.69730365 -1.1510684 -0.08681806 -3.110456 0.45198375 -2.1815748 -0.8929075 1.3277347 -1.6671307 -0.49217618 -0.63581145 1.3256886 1.1623479 4.7150826 -0.16305694 3.179686 -2.2064476 -0.7406794 -3.626084 0.032972634 1.7837454 2.779676 0.20727378	2-acetyllactate is the conjugate base of 2-acetyllactic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 2-acetyllactic acid.
8421	-2.7932348 1.4284098 -0.040279597 -0.8065768 1.6240665 -4.0430307 -4.7702107 -0.045713425 -1.6710678 1.4348824 3.8950975 -5.117119 0.4571643 6.8416295 2.3384442 -0.18362048 1.5027479 0.68255365 -6.5218754 3.578629 -1.3703777 -1.1205674 0.44887722 -4.4310145 -0.6039278 0.40568852 -1.6739187 5.4844613 -1.3411416 -1.1402255 1.7823915 -0.9716295 2.1043456 2.4693046 0.24592692 2.3730302 -0.7469501 1.9952393 0.38461587 -0.5195272 -0.38753852 1.3394831 -0.62662345 -3.2915587 0.27600414 -4.261792 3.2107975 -2.6432376 1.2551414 2.661779 2.3052173 -1.214402 1.7460685 2.0596972 -0.7059046 0.028089322 -0.4282995 -2.6047478 -2.3404312 -2.2814653 -3.2130911 -0.74731386 -0.8832519 3.494303 0.78330517 -1.6838838 0.15580939 -0.09943977 0.49584574 2.0849752 0.56112707 0.61178595 -1.1993191 1.6879908 -1.3947457 -1.0319903 -3.8059647 5.5915456 3.7469833 4.8357387 -1.2183447 -2.4047678 -0.24736334 0.6369776 1.1371679 -0.88585144 -1.0909703 -1.903363 6.6034107 -1.4117781 -2.0601647 -1.2427021 0.600864 -0.20767955 1.4314839 0.75876737 0.87394816 0.058921024 -0.3120916 0.5722517 0.12389257 -2.2863085 -2.7484372 -2.0148256 1.2353778 1.9547455 1.5427476 -4.9587035 1.8585145 2.2543156 -2.3665082 -1.782904 -4.358641 -1.0709834 4.109322 -2.0040674 2.4980705 0.44920248 0.5985009 1.880225 2.7103426 0.47337264 -2.9087458 0.37037197 3.5323687 -5.8283987 3.6995459 3.2635524 -1.7304311 1.6049368 3.1921363 0.24487253 -3.9273283 2.0025454 4.563441 2.1869729 -0.90967613 -0.10416424 3.434837 3.4926052 -3.0226948 -0.28533033 -1.0999049 1.2634151 5.19507 -5.373084 -1.9743465 1.981069 -4.400984 2.8929405 4.679023 -1.1754382 -5.899009 1.6382055 -2.2044113 3.3088305 4.120308 0.84314907 2.7601018 -3.837228 -3.7398486 -0.1408652 -2.0872061 -1.9062209 5.4137874 -2.1011255 5.131539 3.6511297 -1.6679436 -0.74082947 1.98948 1.2986906 2.69179 -0.86893207 2.2156937 -2.129272 3.7815742 2.013402 -5.063561 -2.0665605 3.6694517 -0.21157402 -2.9275558 -2.5383508 4.224678 -0.36051628 -2.7111375 1.2765838 0.7216254 1.4243014 2.4954262 -0.7421722 0.63345087 -1.5247047 -2.3786159 0.7135349 0.25334227 -0.61328185 1.4637179 -0.6326842 0.25381714 -3.1182065 1.9012012 1.6953084 0.591685 0.03616415 -1.6447719 0.42189378 2.1456845 1.9980001 -1.9673287 2.6651564 0.81554174 -1.33654 1.7923467 0.76663864 -1.6650114 2.261575 0.43298298 -1.1081038 2.6154997 -4.177202 -3.1216671 0.96166795 -4.9042635 -1.2690548 2.8352225 -1.0974383 -0.8052828 -2.0299332 0.8932761 5.3294115 -1.179978 -2.2503138 -0.57063484 1.898629 0.28683057 0.44490188 0.3767621 0.2472517 -0.04245676 -1.3680211 -0.18645683 0.08576809 1.0956604 -1.3648285 2.04931 -0.42204055 -1.3775039 1.0771587 0.13206396 2.2517655 3.0154924 0.037428148 -1.9306827 -0.9758466 0.65550995 -4.239808 0.43272334 -2.8102162 -0.6851762 -2.847738 -2.7104511 1.8883173 -1.1788306 -0.35615495 -0.8285302 0.73706704 0.41481677 2.4311626 -0.18856522 -1.4848111 1.2683607 2.8719242 5.814714 -1.6245122 1.7167859 1.9341533 1.4758697 0.07710354 -4.5293536 -4.868545 -4.729726 2.839406 4.719344 -2.2589555 3.9086027 0.10662081 2.9876046 -1.2025588 1.6645799 0.816848 4.8054295 -2.214034 1.7697028 -2.6166635 -0.5992378 -0.5570748 0.57347655 4.6267786	3,4-dimethoxyphenylethylamine is an aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family. It has a role as a plant metabolite and an allergen. It is a phenylethylamine, an aromatic ether and an alkaloid. It derives from a hydride of a 2-phenylethylamine.
40490684	2.8840995 7.5319057 2.4391868 -5.5851445 -3.314015 -6.1518617 -5.792584 2.9339688 -8.311074 6.7736907 10.299879 -7.3395634 3.0890892 1.4184015 0.53734744 -3.7016194 2.3703437 4.248808 -11.507807 2.0651798 -4.542625 -3.9657977 -0.57878155 -10.115058 -4.9127913 6.801239 2.937942 10.468145 -5.1234245 -7.806533 -0.7928206 -7.0130105 -3.4418864 5.4813313 11.223729 6.9631314 -1.2889471 9.588423 -2.362959 7.1020703 -0.19951051 -8.403773 -1.1872033 -1.7610495 -8.60842 3.1123285 -0.4320637 2.6040993 -2.9941506 5.0868793 8.4768305 4.7180066 7.3755097 6.60378 3.7214592 -4.735576 1.0221846 0.78218395 -0.4455359 -4.2925515 0.2181552 -9.8543 0.4151249 11.287824 2.7391949 0.30313995 3.0639734 -0.91978896 3.5233204 -7.1527143 4.0066953 0.5071138 -5.565898 1.5378468 -2.7070863 3.003022 -3.27862 6.9386806 3.5055244 1.6720794 -4.6676917 -1.4535223 2.5143242 8.584159 2.6415384 -2.4322302 0.6544747 1.868386 10.160115 -6.107297 1.8963034 2.3051496 6.419871 -1.8917229 -0.98321104 2.2637575 -0.12087764 1.2752275 0.9965495 3.3878002 4.964835 1.1219581 -6.1557274 -3.2379367 -6.594985 3.207091 -1.5336487 2.2138414 3.8852823 6.3706074 -4.8162727 0.011093592 -11.13963 -4.304766 0.29214227 1.1273836 -6.041768 5.8085527 6.4528136 9.093345 12.027441 1.4493561 0.03185858 0.9088099 6.3625216 -14.803072 8.121866 13.371797 -4.4047685 8.469897 10.363048 -5.4888663 -4.9473157 2.405643 8.000675 -4.4611583 2.2783859 0.1353722 13.328388 2.1351926 -3.755466 0.022308394 2.1268768 5.990041 9.301037 -14.705861 -2.550953 8.253075 -6.7696323 -0.06866603 -1.1501371 -1.4728101 -11.576419 2.4735231 -1.0703557 1.5992498 2.1106067 8.704795 13.432968 -2.678006 -11.057908 5.470531 -1.4274362 -6.5926857 7.738312 0.42518875 3.6044536 7.646737 -3.1137981 7.0867763 0.60146785 8.839475 -0.34591424 1.7514908 -1.7277412 2.178213 12.19724 5.437659 -6.4558234 -8.339458 0.77463806 1.7676758 -6.010424 1.6898583 7.237103 1.8404626 -3.262236 -0.69157237 5.1733904 7.7661815 2.604643 11.702447 -0.1292842 -2.6526754 2.2168632 5.390589 4.9508214 4.7478843 4.0300026 1.011938 -1.3467739 2.2822058 3.588594 0.66244376 4.2024546 -4.800248 -0.06540816 -3.3695621 3.1097705 -1.5105637 -1.4523039 1.1898217 5.913109 -7.2263455 3.1826704 -2.1930792 -1.8496684 -5.493318 6.9188356 -4.154616 -3.0656347 7.4629254 -4.474674 4.7559423 -15.7437105 3.3747115 -6.56563 -0.28119528 -6.099226 5.920043 3.739631 1.6347319 -2.0225618 -4.274463 4.5327163 -1.8979475 9.776108 -2.8385777 -6.980084 -5.09317 -1.5994588 -1.8656917 1.9574374 -3.5125954 3.592077 4.1024656 -2.4992518 -0.2305899 -4.3529196 10.064707 9.122671 1.7457949 -0.7953166 4.429782 2.8029666 -4.8865833 9.07288 -3.5593152 -7.8139596 -4.199806 5.3742275 -5.239688 -2.7869208 -4.02753 2.1831944 3.418725 5.6710567 -4.04416 8.994885 -3.8295102 -3.6108143 -1.8458881 -0.7487854 2.4536107 1.4738203 11.9389925 -1.0051205 -0.66925406 5.985255 -4.22322 -6.716795 5.279898 -3.1410797 0.6879761 9.344028 5.989612 0.12225747 -3.2157679 8.070689 6.7586093 6.899375 1.86547 6.6881742 -3.8336136 2.5331244 -3.6908731 1.2076365 2.0040507 2.4924767 2.8999126	(5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate.
5281396	2.9706564 8.162892 -5.0408335 -1.4584597 -4.232802 -3.9784582 -6.903116 1.2384025 3.2858102 5.1855307 5.1318135 -5.4037223 -0.33093753 14.779457 2.563035 -2.3964646 9.500757 -0.4744867 -11.780708 5.125805 -1.8382229 -9.625048 -6.67378 -0.7673357 -6.4359107 1.0009512 2.348788 11.918753 0.42163536 -5.5872455 3.155572 -1.7526242 0.30549687 5.6373897 9.367002 1.9918467 1.7762947 3.1167228 -3.655418 -2.8043132 -3.0364435 3.0545683 7.928471 -4.930781 0.14235087 -5.620086 2.284683 -3.3189552 0.3946658 4.9865394 7.5211906 -3.5888321 5.27451 1.5981839 1.825997 4.1920595 -2.8727825 0.7695006 -1.2197407 1.062793 3.4619174 -3.32963 -5.588719 6.831085 -1.7847013 -0.4806092 3.8375683 7.3725777 0.68669975 -2.4938357 -0.25932872 0.040270984 -3.6428475 -1.1689703 3.1096103 -3.7825074 -5.2812905 12.179046 7.68702 7.4338465 -1.7461944 -2.298699 3.4309053 5.2662287 1.3547928 -3.9748733 1.8203778 -4.9311814 11.03494 -6.463035 1.0418212 -0.67588377 -0.77139485 0.43872535 -2.7999835 3.2770348 1.9435986 3.3078885 -3.2522068 -1.933294 1.309745 -10.648878 -8.789925 0.22854303 6.2751737 3.5979002 -1.9526625 -5.222457 -1.5815008 1.2966765 -5.0802965 2.1871014 -0.04968119 -3.6497185 7.273 -4.3093686 -0.8890656 -1.3023329 5.006164 7.633004 4.3927255 0.61521155 -3.5934823 -3.8346567 7.3071666 -11.2802725 10.069621 1.6252283 -3.2078145 6.7662745 4.0012903 1.2722381 -8.914289 2.3746972 12.359433 4.7101307 3.9129996 1.8004438 6.2121577 10.714218 -3.2844975 -1.6051886 -2.0175776 3.637721 4.7763424 -5.1783752 -4.829595 4.4161634 -5.629202 -2.0839722 1.2405176 -2.8486373 -12.560869 3.3683736 2.4652176 -3.8429983 6.8531156 3.0724628 2.6215942 -5.962145 -5.039357 4.0376673 -4.7072973 -2.937767 -1.8375269 0.570758 10.183276 4.535739 -6.187402 -4.7575927 0.1298883 4.869782 4.3662934 -0.40876317 -3.0520542 -1.9355307 0.67192614 5.8202596 0.7731607 6.0389204 -1.6168077 2.1820557 -8.477283 -3.8460505 0.40510988 -3.4412653 -5.2739635 3.3227115 2.7027936 0.33120948 2.8836775 4.1133523 1.6575327 -0.6724012 0.7603187 0.2612015 4.89596 -2.872514 2.279764 4.1914454 1.9634676 -4.714466 1.4061565 7.386827 2.284913 3.4800906 1.8017012 -4.9346976 4.3041644 3.0801363 1.976601 2.5731091 0.081637174 -4.9629345 0.2266862 1.6746972 1.5397937 -1.0492553 0.1780012 -1.1310873 2.6181653 -7.9381447 -4.063244 2.3288453 -2.8182242 -6.3399377 1.277807 -2.2056453 2.0108993 0.34807026 3.0485706 3.386922 7.956808 -3.019048 0.7612426 -0.7473439 2.046589 -0.23564315 -1.3225899 -7.2670975 -5.1885896 -5.7785187 -7.376638 0.41308248 -0.60625637 -1.7701839 0.88379794 2.573031 -3.0832636 -5.4470525 3.1832483 5.7054715 -1.4316014 2.6955833 0.5207923 2.742548 5.7372036 -4.805566 -0.26057652 -0.8211815 -4.2914863 -1.3719838 -4.220491 -0.8933474 -7.6108956 -1.2310164 2.3246765 -0.57900995 1.9129807 2.5679913 1.0150559 -2.634989 -1.7418778 7.2251368 5.161874 -1.3131979 2.1886551 3.6862464 1.3746806 -3.3524044 -12.923024 -2.6709285 -1.7537438 6.236529 4.5457997 -5.7720065 -8.666472 -0.22792763 9.549856 4.0721245 -1.3346536 -0.47169974 12.064056 0.7362137 -1.0726893 -10.638866 5.2456937 -3.7555196 -1.0974915 7.452133	Strigol is a strigolactone in which the tricyclic lactone moiety bears a hydroxy substitutuent at the position para to the gem-dimethyl group. It is a strigolactone, a secondary alcohol and an indenofuran.
6089	-2.865885 2.6725624 -2.1809156 0.1381717 2.3631248 -3.0704026 -3.279631 2.2432108 -3.867 2.1577113 1.6127539 -2.594005 1.833797 5.2131495 4.2790227 -1.1583581 2.2357721 1.0371757 -6.5400147 3.3556314 -2.8422067 -1.5033152 -0.04585714 -4.7685804 0.12885043 0.7406404 -0.8608742 4.3407836 -0.83470654 -4.4192276 -0.9723569 0.05463639 0.104349196 2.5940166 2.2403271 2.2423244 0.09586759 4.6960354 -1.1468139 -0.12033726 -0.7103331 -0.08366533 1.6268728 -2.995717 -1.7166494 -0.888613 3.8876097 -1.9660606 0.6476736 2.1247804 2.5946374 -1.3771102 3.2852495 1.3442693 -1.2463279 -2.341498 -0.73606133 -4.099421 -3.297418 -1.2068044 -3.956062 1.492675 0.981649 3.1638784 -1.8649096 2.122965 -2.881392 -1.5131717 -0.8871316 -0.039376564 -1.3604227 2.2111635 -1.9465859 0.72762406 -1.0153325 -0.13311598 -1.5572112 2.5696943 4.265055 5.2243195 1.2338588 0.40457106 0.556064 0.8194298 -1.1462357 0.6698549 3.8445463 -1.0866246 2.9458017 -0.49454498 -0.77232677 -0.0040454715 -1.0811437 -0.2724307 0.03527344 0.55243814 -1.9725437 0.3542503 -2.1289778 -0.5814483 -2.4511933 -2.3659515 -2.348599 -1.3194696 1.9955028 1.4088924 2.4688098 -4.1553836 -0.14453614 1.0244462 -1.6740502 -3.6385686 -5.2071505 -2.9810276 4.11375 -3.2669692 3.6875665 2.6825392 -0.5786069 5.0858827 2.346573 0.19824862 -3.4845467 0.96716803 5.2073 -6.58636 3.3751428 3.4836826 1.6573788 3.190248 7.1167636 -1.5978504 -6.5875564 2.5212932 4.899168 2.1045847 -1.1290818 -4.6543345 1.7292913 4.053669 -4.681341 0.76151884 -0.07101231 2.2042146 5.258723 -3.5407424 0.79817474 0.16678774 -5.772732 2.9832833 4.958381 -2.856439 -8.840996 1.974079 -1.4860718 -2.3173726 2.3719273 -1.2135012 2.6023405 -5.89525 -0.80155635 1.3024137 -3.5944555 -2.9878855 2.887011 -2.4568286 4.8025036 4.2181964 -0.59506935 0.35148728 -0.6212807 0.3016367 3.4807768 0.73174226 2.7897365 -3.9090617 2.3765745 0.8431838 -5.6966023 -1.92646 6.8399286 -0.8471708 -2.9207873 -0.8613596 4.254901 -1.6588583 -4.918954 3.6135445 -2.2753124 -0.109092295 6.490847 -0.18055105 -0.6931084 -0.45488825 -2.0623755 -0.848082 1.9944844 -0.20640826 -1.1647354 0.14689861 2.390665 -6.9143214 2.105041 -1.0846331 0.026321638 0.19861074 1.0333142 -0.032694876 2.6451898 2.0137665 -1.4747288 6.0182967 2.9173946 -1.0040531 4.891219 0.9300737 -2.3304672 3.079142 -1.1672703 -2.1836324 -0.034439906 -4.357389 -2.8653457 -1.3884875 -5.472746 -0.508732 2.449528 -1.6575872 1.410277 -2.2569754 1.1804013 3.7937531 0.77689874 -0.9707262 -0.97406495 1.1683145 -1.4940729 -0.7096265 1.165776 0.36314103 0.88311124 -2.4358888 -1.3458836 -0.7733021 -1.3459911 -1.405998 1.915206 0.914938 -2.3535275 3.0984583 2.2140548 2.1347232 1.6235243 0.8050437 -3.48878 -0.57909626 3.1640544 -5.52676 1.0249215 -3.7223992 0.7548842 -0.36509085 -4.105041 1.1177636 -3.4366648 0.7931172 0.91903335 0.06997974 1.5583626 3.5631762 0.19247611 -1.3297173 1.0314734 6.194237 7.017604 -3.3928533 1.2277627 2.742036 0.23281956 -3.582645 -4.8377852 -5.6456575 -4.466663 3.8922372 1.5090997 -2.6324277 4.638701 -0.78004616 3.688452 -0.2412031 1.6529403 1.2186246 4.485177 -1.669701 1.2412479 -3.0200653 1.7798883 2.1109354 2.4890795 1.9808967	N,N-dimethyltryptamine is a tryptamine derivative having two N-methyl substituents on the side-chain. It is a tryptamine alkaloid and a member of tryptamines. It derives from a tryptamine.
6443777	-0.90089995 5.1475844 -6.189107 -19.056683 -8.930663 -7.345606 -9.273743 10.267967 -9.27171 15.78215 14.059375 -13.022736 14.19876 8.892133 10.121312 -14.1378765 10.609592 2.1419752 -26.635414 -11.496602 0.5069815 -11.752766 -6.790365 -22.290834 -5.3815384 -2.719473 6.0995545 34.38557 -11.486634 -14.001592 -3.617397 -1.9764187 7.3988595 5.5768185 17.209255 11.704457 -0.17566693 10.306242 1.398917 1.1004238 10.678621 -6.584813 0.842562 -16.554247 -16.060293 6.0735106 2.7355657 2.9654298 -3.2093897 12.882563 16.053177 -6.7753243 17.758955 19.325981 9.747212 -6.0366 -9.244468 -8.243812 -2.5144773 -13.185789 9.291624 -13.880676 0.8234665 21.176994 -9.5590725 8.10099 5.7803183 -6.752296 14.929589 1.8000709 11.713614 7.9487076 -21.672823 4.0581594 -8.04502 0.050991744 -14.376584 7.016155 11.79371 -6.825225 -11.344246 -1.0916345 -5.4388986 8.652053 4.2708755 -0.5725136 1.3464783 -5.694064 15.609821 -4.9955373 -2.7383091 5.474703 18.977936 3.325 1.398714 -0.7845109 11.03689 0.20123455 3.0000598 -3.4721367 4.7720966 -4.2563 -17.37675 -9.659283 -7.4144683 9.939325 -2.175698 -4.9029007 11.909804 7.768392 -6.7982063 4.405546 -23.599688 -4.402549 -4.9757924 -10.039653 -6.454379 8.0827265 11.600161 27.161306 18.095984 2.534454 17.54245 7.2481675 5.9573607 -30.90474 17.830717 19.687668 -4.404947 17.2658 14.072045 -3.631419 -21.381685 11.139228 20.256413 -2.6105816 -4.827416 4.9570575 37.74733 20.392502 -16.252298 0.14145422 -3.0537224 15.255291 14.470297 -49.143494 -6.5861855 5.186249 -30.179787 5.160691 -8.817376 -3.7333908 -34.40612 14.708113 7.652263 -3.8112102 14.073101 23.14599 31.401897 -15.170151 -29.941122 7.210901 -3.9865756 -20.041124 9.116341 -3.3930595 5.799332 22.201378 -15.060493 3.8213177 7.5242915 19.372776 -0.070886284 8.176285 -10.787209 -6.838924 24.590889 18.36078 -14.501204 -12.065808 4.6416683 -0.6154605 -18.442032 -2.7222772 19.206701 6.0074353 -13.624776 2.7656474 0.47354677 6.3593583 3.708209 24.231565 8.579103 -7.4149003 -0.46480358 2.5200438 15.884735 1.6563516 5.0613637 8.410398 -1.9821897 -2.5250733 9.762055 11.086942 -4.174606 -5.8585496 6.957288 -9.615589 8.572132 1.7163123 -14.214708 11.466918 2.3244343 -19.772856 12.165497 -5.466904 4.141702 -2.0335062 16.878984 -6.569725 0.8886591 17.861652 -18.412342 9.007354 -29.028933 13.69412 -5.4041495 5.5430617 -0.5298925 4.292276 4.2652903 8.02184 -9.072306 -13.998802 6.21244 3.6914406 6.2648287 -10.768723 -8.683586 -16.728329 -3.4463985 5.8985715 -1.4968367 -6.864421 -5.7596726 5.8370023 1.9816592 0.31262028 -9.619327 19.262644 8.143965 0.8646814 2.002909 2.887359 1.557293 -7.359415 13.301752 -13.900349 -5.80084 -9.226503 -4.085166 -24.01864 -12.059926 2.16262 -3.0354333 14.382983 8.645818 7.6435313 9.654305 -3.8222027 -9.375171 -6.3274693 8.905424 13.422043 3.153393 12.671036 -0.11294609 5.939025 8.99844 -0.97253525 -25.857998 18.62395 -13.529043 -1.8095376 14.895379 -4.5009446 -1.1433454 -3.4811907 23.746544 16.387865 18.330563 8.579889 13.171162 5.002864 -0.6885535 -13.633778 7.46303 8.087497 7.0894275 6.3819504	4-hydroxy-3-all-trans-nonaprenylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a nonaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-nonaprenylbenzoate.
5249538	-0.9095647 1.3195252 0.6085563 -2.4196796 2.3853114 -3.4681306 -2.8848948 2.5390444 -2.5159135 1.8709564 3.045648 -3.151741 1.3496171 2.9410965 1.747918 -1.3185996 -0.18204838 1.3894932 -3.28749 0.8139793 -3.095846 -1.687187 -1.2482074 -4.3651795 1.2667103 0.7895044 -0.09137804 3.1118927 -2.0342717 -0.9144357 -0.72676766 -2.0331662 0.72830176 0.6277517 0.07157762 1.6891128 0.84104496 1.5754616 0.24306324 -0.05998686 -1.3702742 -1.7762535 1.1523497 -2.0264146 -1.5884149 -0.82667494 3.834983 -0.6102862 -0.85808617 3.013413 3.3891923 0.63297236 1.8152654 1.5323066 -1.2953085 -1.0890776 -1.3854642 -2.6648347 -1.703365 0.25525334 -1.1772974 -0.63208675 -0.13510652 0.7414911 0.46205282 0.8040157 -1.1063168 -0.88650656 -0.03718841 1.0391037 0.22654977 1.033261 -0.18683103 0.890788 -1.1471021 -1.1898305 -2.1516488 2.9694045 2.1622703 3.1302083 0.40043837 -1.9402577 0.76627237 -0.30582625 -0.6474302 -0.8136386 2.2407742 -0.115007564 3.2768395 -0.099745035 0.24400787 -1.620507 -0.1937133 -0.52508414 -0.555026 -0.3405882 -0.10032441 0.53204674 -3.199976 -0.26392993 -0.40871343 -0.5466752 -2.819225 -1.8755288 2.1518686 0.8747096 0.9525817 -2.6115246 1.6205121 0.31141898 -2.120344 -2.42858 -2.246824 -0.24401611 3.869516 -1.94861 2.7740488 -0.91968465 1.004376 2.4032013 1.8688462 0.034091808 -3.7573411 -1.2377985 3.4174838 -3.9923744 1.6072716 3.5889144 0.7708125 0.3962728 2.7209065 0.74483675 -2.3495443 -0.14086023 2.5441916 1.7255671 -0.5382345 -1.483185 2.809191 1.4041173 -1.4434696 0.17400315 1.0513058 2.4624047 4.7393045 -3.3107755 0.2882743 1.553678 -3.9054146 1.811829 4.5377665 -1.3170921 -5.482775 -0.12614538 -1.4316125 1.055183 2.5612206 1.0046883 1.2499201 -2.6406765 -1.2516549 0.11120851 -1.0150542 -2.2183769 3.5214343 -1.3983284 4.2686367 1.5661495 -1.8863744 -0.27336502 0.74733675 1.0854564 2.33237 -0.8285773 1.3686281 -2.0645711 3.1629283 -0.5937508 -3.5405686 -1.3640338 4.2187467 -0.055218324 -2.9683666 -1.1148794 2.3900676 -0.09279909 -2.392461 0.57054895 -0.03170176 1.4036719 4.0892806 1.1401018 -1.3260303 -0.7277093 -3.8638659 0.15101236 0.4799256 0.960713 0.86707443 -0.14767677 -1.3966122 -4.2839546 1.052604 1.267005 -0.22191523 -0.58656317 -0.032062054 -0.24748203 2.783754 1.8246459 -1.2044266 2.6314614 1.0305167 -0.8045018 0.66242695 0.16223994 -2.143173 0.9697988 0.7258099 -2.350052 0.85651857 -3.1975572 -3.0086637 -0.39898872 -3.8116257 0.057731092 1.9971364 -1.0240412 -1.1747396 -1.1020905 0.21578866 3.8028896 0.35067278 -0.93891275 -0.7467942 0.028299455 0.36949903 0.55494434 1.1768205 0.8186208 0.8816082 -1.1626835 -0.7432511 -0.35147324 0.7187332 -1.8480488 0.18363705 0.30713356 -2.3938286 2.195689 1.1291691 2.7392218 0.88274974 0.41441804 -1.366816 -0.9213681 1.525485 -3.988732 0.109173685 -2.678293 0.3264211 -1.140447 -2.1437056 1.0260458 -2.1054444 -0.51730716 -0.20391445 0.37779123 1.7334733 2.598055 -0.08647284 0.19773287 -0.0038467888 2.9606862 4.920394 -1.9254255 1.608599 1.9127169 -0.1505546 0.15681708 -2.1890957 -4.253813 -3.2474172 2.1426868 3.30877 -1.6101415 1.8938965 -0.16606373 3.2855287 0.40477967 1.6714646 0.758985 2.7761214 -1.1676089 0.7430302 -2.6312697 0.9425447 -1.3196384 1.1215372 1.7237434	Tyraminium is an ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3. It has a role as a neurotransmitter and a human metabolite. It is a monoamine molecular messenger and an ammonium ion derivative. It is a conjugate acid of a tyramine.
53481753	8.37155 12.717238 5.2740936 -15.367774 7.929327 -11.18314 -7.771626 11.29758 -14.619801 10.4505205 20.90226 -18.138702 5.4667673 -0.4820261 -1.1852181 -10.673304 -1.9251671 14.77604 -26.519234 0.46002063 -10.452059 -8.696951 0.091695935 -27.489838 -11.058216 18.45705 -0.44593343 25.228872 -14.462703 -14.680338 1.3469007 -12.256482 -5.5810156 12.146977 22.19498 15.883116 -9.298145 35.39994 -4.609713 14.314894 -4.963274 -22.5078 -5.3128896 -7.4476104 -25.327814 2.7435825 -0.85934305 4.2107263 -2.2935526 10.877961 20.713528 7.634339 17.078184 10.247562 13.198722 -19.693724 1.4040835 -2.8920925 -1.4108119 -10.817925 -2.5017872 -25.924011 3.112753 30.5296 13.6704855 3.149691 0.38776213 -5.408257 11.727701 -11.223147 0.94597435 -3.5089333 -11.632028 14.241402 -3.169464 6.262952 -7.5874577 16.56601 5.707648 6.386022 -14.323549 -1.8536613 1.9790491 17.166124 3.2686 -0.8471152 9.120929 7.4247766 31.271835 -15.335268 3.3318534 13.385301 17.963903 -6.565987 -3.7134516 -1.4503049 6.7987223 -0.9502763 14.37139 18.164568 14.179872 11.294705 -10.566764 -1.5400391 -24.820719 12.125239 4.8761697 -1.5407078 11.856507 25.724924 -14.839091 10.0872965 -24.562067 -5.2783175 6.2563257 5.8113194 -9.000041 9.992658 15.295854 22.057377 32.80679 5.792206 -13.765052 0.4607034 13.588403 -46.5581 23.599714 31.302313 0.42517364 21.7566 27.655828 -20.119701 -10.999758 10.895519 18.437407 -4.5638227 12.589821 5.740515 32.555622 3.0551343 -15.406161 3.5150776 2.4919345 10.284914 28.599125 -36.912197 -8.920269 30.3258 -22.065584 1.6067308 7.940807 0.1299691 -21.088985 5.354495 -13.137411 11.101064 9.704319 27.222296 37.999134 -3.6040025 -23.278725 10.016517 -14.763716 -17.291666 23.01299 1.5439527 11.185209 25.279346 -11.641011 19.051628 13.390281 23.637589 -2.3598218 3.7435873 -4.7740026 -1.0683627 37.265923 9.730646 -25.5494 -27.756247 2.0441368 6.2831483 -11.579157 -3.2366579 17.83647 10.453686 -7.5896626 1.8979089 11.630535 19.441685 7.7981367 33.189224 -4.889331 -3.2659702 0.31875885 4.5354404 3.8968985 15.5258465 11.46996 5.6536684 -16.069801 -1.6322113 7.890974 5.727511 9.592471 -14.514165 1.3226905 -3.3605258 2.6443033 1.9235942 -13.131631 -2.2236702 11.916785 -22.51309 -1.3477204 -2.4458115 -10.479446 -2.8757432 23.469559 -8.797398 -9.103735 16.915813 -13.849791 8.929017 -43.221397 3.6930177 -15.459354 -2.539809 -11.814784 15.815429 6.208962 7.834841 -10.970948 -13.854779 5.22901 1.3581511 29.30271 -1.9039472 -14.532772 -1.3723565 -2.2736332 -5.1151495 8.874244 -8.774704 7.827577 9.472509 3.3277106 -3.7118983 -7.673164 21.977821 13.161896 1.4330854 0.48079604 3.113178 5.1628737 -7.1374235 15.210885 -17.838806 -17.707104 -12.187522 7.947103 -12.832104 -2.5750854 -13.080871 18.47327 -0.2704857 4.7698965 -15.34462 18.659306 -8.003079 -13.961741 -7.034428 5.74023 3.9426303 3.9166834 30.85921 -7.784593 -11.453966 18.851435 -11.132199 -9.672372 -1.9723651 -11.875829 -3.5444193 20.832111 12.137538 6.725347 -7.005927 14.087783 13.00925 18.452755 7.873569 14.434579 -3.1045332 14.219842 -14.993187 6.8573074 4.3989234 8.079596 12.343247	1-docosyl-2-[(10Z,13Z,16Z)-docosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-44:3 in which the alkyl and acyl groups specified at positions 1 and 2 are docosyl and (10Z,13Z,16Z)-docosatrienoyl respectively. It is a phosphatidylcholine O-44:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (10Z,13Z,16Z)-docosatrienoic acid.
82473	-0.881477 7.025322 1.3335215 -2.0172462 1.2974014 -12.519265 -3.1883368 1.4853642 3.2070892 2.6104248 4.117697 -5.1673317 -3.6969924 6.2895336 3.4554076 -0.67582476 1.3274304 -3.0768652 -13.47981 6.374672 -5.898564 -8.656603 -3.7982397 -5.118077 -4.949698 0.49374855 -0.72886705 4.7482224 -0.34691435 -4.083989 -0.44190043 -1.0419068 2.4540854 3.644049 6.6608105 2.5149727 -1.4064611 5.700971 0.67601234 0.83751684 -5.947768 1.2503152 -0.49989247 -0.8859485 -0.8220264 -0.7196834 3.7261703 -0.15851697 -1.4756799 7.813376 6.741064 -1.3745239 4.974933 1.0920606 5.651179 -0.40058535 -2.1721153 1.4130373 -4.610634 0.8684692 1.3721402 -1.8696823 -0.6749734 0.9454117 -1.62674 1.8795801 2.2898884 2.6335468 -1.004538 -2.3901834 0.35358527 0.6491753 -3.1985373 3.7215044 -0.97722065 -5.026258 -8.042837 6.8231297 4.2885447 2.1666741 -3.1691473 -6.331908 -2.2731826 0.3659352 2.2001872 -3.2196105 2.5590906 0.17368801 4.9549937 -1.2473233 -1.3501314 -2.9827385 -0.5898373 1.7628559 -0.61844707 -0.88773245 4.4875684 -0.23442435 -1.8656217 -1.4492304 1.763124 -1.373389 -6.403299 -0.9949446 4.316233 2.2422247 -0.31154937 -3.4618232 2.4765499 1.920697 -6.4794374 0.26865283 0.308322 -1.1901299 7.436457 -5.378313 -2.0178714 1.7254732 4.3989964 4.434935 5.024497 0.669047 -6.7515793 -5.1857777 6.1194925 -9.582268 8.326274 5.6762843 -6.048506 2.8326287 -0.698568 -0.64949393 -7.414574 6.491593 8.8080845 4.3901553 2.0476527 -6.0295825 6.520041 6.418479 -1.598968 -0.27668977 0.7164492 3.1790385 13.138132 -3.7726207 -2.8795686 8.582649 -6.140393 1.2089311 7.472842 -1.2749977 -7.459098 0.37264955 -0.43323943 2.4854083 8.196728 2.672961 6.398005 -4.0449057 -7.472466 1.2329806 -4.9436927 -0.4285688 4.3334737 -1.9209493 14.7785225 5.6900573 -6.7275515 -3.3874187 4.848965 4.8857813 5.253539 -2.8612185 2.1762657 -1.0683788 8.054586 4.621239 -3.904866 0.9595312 -1.9005575 0.5661956 -7.772588 -1.6111474 0.76251507 -1.0687925 -3.099307 -1.25022 -0.13087702 -1.0345236 6.0053363 2.3983245 0.49641788 0.8614327 -4.481184 1.0514812 2.427013 -0.12799409 -0.3036094 -0.053438112 -1.1233416 -4.9636955 3.9440672 6.6389146 2.5273807 -0.02381428 -1.2025503 -0.42179105 2.8964982 5.224242 -1.1565049 2.0870755 -3.188857 0.604789 -0.20789647 2.4022007 -0.8887101 1.0080236 0.5574004 -4.069228 0.72739714 -4.695564 -3.147591 0.7403828 -3.104437 -4.118984 2.8814018 -1.9542459 3.375287 -1.8927609 0.63418216 5.863367 2.701866 0.2500966 -2.0226681 -0.0735715 1.0215139 0.94138604 -3.4770496 -2.0818264 -0.46326905 -3.8788538 -2.8734655 0.20083342 3.699661 -0.23653243 4.010206 -2.3044484 -3.3909853 0.6069738 0.9030136 5.422646 1.0309211 0.9786961 -1.0958642 2.1459064 2.395684 -8.216939 -1.7353427 -1.9954369 -3.0830777 -2.4722817 -0.5433579 1.8798223 -2.6754537 -2.150882 1.2464507 2.5414977 4.372551 2.3891523 1.9614966 -0.39879173 2.3567164 4.8755603 11.26658 2.6692834 3.1915922 -0.6270331 3.8249872 1.8851256 -4.3083053 -5.593561 -2.04616 3.1497393 5.15519 -4.2724047 -0.5936112 -3.160937 6.3896937 1.5553992 3.5361347 -0.13977271 9.331402 -3.1362514 4.2227583 -5.570188 -0.46678135 -2.2591045 3.6052117 3.0779674	4-nitrophenyl alpha-L-fucoside is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a C-nitro compound. It derives from a 4-nitrophenol.
53239747	-0.49959534 25.02748 3.458999 -41.664806 3.5136244 -46.250027 -7.9875984 21.577698 -13.243201 7.668157 16.769663 -32.324566 -1.5142428 -11.305349 -5.4608808 -22.364944 3.9107852 -4.703248 -40.69956 25.01751 -35.651993 -31.527596 -23.04591 -38.364216 -17.115604 16.802032 25.6325 21.928913 -18.13911 -34.82224 2.7863657 -15.602166 5.4286714 35.403088 19.989101 21.403128 -3.1490746 28.44404 2.2934866 39.381226 -20.480354 -3.6685445 -4.8465695 -2.3042016 -44.364902 -2.5459108 3.4226327 11.2883835 -12.946222 36.146492 27.753075 11.323517 10.037862 20.522373 28.315308 -5.363834 20.898197 8.624931 -6.313551 -13.891198 0.06779545 -18.519522 30.931852 18.877495 -25.085255 16.936266 19.98244 12.095414 1.4939855 3.6905015 4.966883 28.683882 -36.210087 5.1399355 -19.006903 -4.861726 -29.027431 4.3744054 9.05585 31.345175 -39.63577 -29.03698 -15.1662445 28.556982 25.197073 -17.266644 6.243833 22.122211 34.710285 -4.8226547 -7.259913 0.05301203 -6.3171415 25.19975 -4.4332266 3.3562856 7.741643 -5.353381 -18.405323 10.893544 15.200539 6.072461 -28.943579 -19.25822 6.406694 -11.540374 -15.1521635 -5.080691 -2.1954906 34.43746 -32.34475 -14.609907 -24.400208 6.7479963 18.4084 -19.442373 6.791083 23.945637 11.809093 32.378574 21.790718 -4.025094 -27.07064 -4.053588 24.129633 -44.034363 52.8086 46.370117 -8.782146 21.55181 45.150505 6.092982 -33.583096 39.365765 40.857002 -8.740664 -8.53191 -6.887577 61.3073 8.806987 -8.6628065 -14.687105 13.999371 32.53746 47.791233 -50.880505 -13.06385 34.18263 -40.494152 2.5030484 21.53627 -2.3396907 -23.322475 12.943449 -8.699515 0.033367813 42.22809 23.925133 41.7273 -22.351088 -52.434017 -0.7006326 -27.382708 -29.447292 14.818351 -33.670048 61.901215 20.952784 -26.575968 1.8743836 -10.09674 21.321608 18.564823 2.859751 -0.8482269 -18.065731 52.484734 46.028862 -48.920998 -50.1626 27.486053 -6.079566 -25.025967 17.947407 29.810959 14.509545 -9.844835 3.4636023 13.936151 25.676832 42.36515 29.019167 8.628312 -18.735817 -17.22877 5.4220805 14.092345 16.829136 8.929144 -7.404289 -18.708746 -21.386078 13.664377 29.995388 -3.6039522 -10.360792 19.706068 17.86329 19.756668 26.723814 8.907746 5.0705814 2.629496 -8.451565 12.41057 21.252485 -36.246677 -3.647298 16.032698 -0.73175025 6.7531195 10.426299 -24.6367 14.089437 -41.704655 -0.9532531 -9.692474 11.689936 -27.393476 18.612324 -2.0072348 10.206618 -34.77586 -17.166916 11.849238 15.985199 26.71117 1.4218947 -8.399708 4.6700187 16.57695 -1.2111793 -9.717583 -5.0165367 14.514191 -17.804731 1.1776206 -6.9713473 -23.376478 12.686415 40.465008 17.997631 -1.6304752 16.214174 -14.140083 5.5503974 37.170803 -23.157759 6.4897876 -12.320479 3.4792054 -32.695183 -7.921947 4.0717874 5.6629558 0.36471418 14.796001 19.919325 33.02636 -15.476699 -11.699084 5.703952 17.391636 22.260767 43.65814 -4.385721 -8.849535 -1.5883815 -11.830566 -1.0481179 -25.091951 -1.4206276 -1.0121323 10.552724 34.781204 -7.0450883 1.2839347 2.748189 23.09929 -11.791204 47.391727 -11.607038 35.21453 -13.750733 -5.5352306 -42.787537 7.4982147 1.4193206 23.571095 18.753525	Gly-Ala(thiazol-4-yl)-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
9547521	10.48795 9.53621 -1.1682725 -3.3422418 -8.464804 -7.080245 -6.8477674 1.5399094 -1.4508196 12.812091 7.4378176 -6.726865 1.3756809 14.405216 1.3127128 -0.013443351 15.57538 -0.76375836 -10.915636 5.0260563 -8.062134 -6.757991 -8.504968 -8.663629 -10.927021 0.36975086 4.696092 20.869562 -2.2307036 -4.4549966 0.7995942 1.0824404 -1.9241964 8.354206 15.368959 -0.74080145 0.738983 4.503631 -5.017089 1.1665827 -4.374569 -0.81149775 11.3863 -2.8200245 -4.576546 -4.1135974 3.127809 -0.7019119 -2.2407582 5.281893 9.552944 -2.2449741 5.9088635 1.7946258 3.1728323 5.6851916 -0.3407874 4.0529957 0.0027420372 -1.981552 6.2225018 -8.8633585 -3.6437433 14.293968 -0.49387944 -0.22145769 3.4566545 2.4749925 4.3107495 -5.0202045 -0.45789027 4.0474806 -8.231195 0.81786567 3.5268693 -3.8388991 -7.159869 14.956076 6.854452 4.3747706 -5.337103 -1.3329587 -0.015641622 11.355923 3.3686273 -7.0716476 4.697861 -3.9354665 19.048355 -8.134749 3.8153527 -1.3636571 -1.345063 2.7033176 -5.0900145 4.4349546 1.1769089 1.2607137 -2.6052108 1.3917855 4.976731 -6.324139 -9.937201 0.73798084 3.1124258 5.741891 -7.6727858 -1.2671834 -1.4627019 10.489656 -8.603875 1.8713268 -1.4698353 -4.591744 4.970859 -6.93642 -4.3992066 0.2169933 9.332434 11.393136 4.1928983 2.5071993 -3.15834 -2.4241614 5.134301 -14.525188 12.136601 7.676798 -3.369716 11.994227 6.8207493 -1.4675596 -13.64895 3.778922 12.91449 0.845941 5.2770405 5.885189 11.900413 8.3720455 -8.862867 -0.35652113 3.165843 8.10105 7.155349 -10.483707 -9.032567 9.8750515 -7.3770447 0.8001517 -3.0444515 -3.992302 -12.074875 7.4284096 4.163396 -3.9992576 4.230206 8.552542 10.741041 -4.63532 -8.463648 4.5598974 -7.271365 -7.8257613 -9.415078 -0.8398261 12.891676 6.840715 -5.28273 -1.1577764 -0.34158903 9.29903 0.7316 2.7809052 -2.2891257 -3.5632694 4.2882214 10.818729 -4.772032 2.9837663 2.1630535 3.111626 -8.042946 -0.8212081 4.4510636 -1.1984729 -3.1428952 -0.14536567 2.6188192 3.9998062 7.8563128 10.085949 6.242982 -5.2943206 2.72338 6.3668547 7.8840427 -1.243988 4.3128877 7.8308144 3.4934628 -1.4743791 5.9749203 7.3144937 2.5820482 2.2538855 2.368913 -4.992352 4.0707088 3.6651368 2.8172193 -0.6382793 -2.65838 -6.123474 2.1830602 4.027351 0.34754604 -6.208636 3.6555731 2.103874 4.466532 -3.2114463 -4.147587 2.798827 -7.409951 -7.152728 -6.410082 -0.061255902 -0.26043257 6.236629 2.7220628 0.28201628 6.9264536 -0.90912336 2.2336576 2.6528158 5.6838427 -0.31685185 -2.2023897 -10.823955 -6.2227483 -3.7491426 -4.2835827 -0.8151498 -3.8512409 3.9198422 0.5228201 2.6989315 -3.8850195 -2.851579 5.4529614 6.303132 -0.13077898 4.4842253 0.38854733 4.697819 5.519981 -7.0578165 -2.757579 1.0752649 -5.2872796 1.4601064 -5.3959937 -3.1450152 -7.443417 -1.7530696 4.3658657 -2.1191235 6.536886 0.8183922 -3.446663 -3.5922751 -1.9915787 9.469344 5.742606 0.5407939 -3.9653695 0.5320518 -0.7391486 -6.849206 -15.2211895 -1.6754645 -6.5526905 -0.8197479 2.671467 -7.076484 -9.962737 -5.3870096 11.138286 7.5804596 4.162441 0.6840082 15.392487 0.8253662 -1.3663657 -14.685931 3.5334044 -0.42044204 2.320017 6.4964647	18-acetoxy-1alpha,25-dihydroxyvitamin D3 is a hydroxycalciol that is calcitriol with an acetoxy group at C-18. It has a role as a metabolite. It is a triol, a member of D3 vitamins and a hydroxycalciol. It derives from a calcitriol.
5880	6.892513 4.2562485 -1.9306873 -1.3999977 -3.3002422 -4.164521 -4.6488094 -1.1654257 2.5544074 6.9655867 6.599806 -4.671904 -1.7185999 9.902273 1.2206926 1.6607131 11.009459 -1.8351005 -7.418843 6.0655174 -5.3382845 -6.7081113 -7.478912 0.08875826 -7.716503 1.3563887 0.40908042 13.308526 -0.07119523 -4.8613343 1.2974591 3.1548493 -0.85569227 5.2307444 10.118164 -1.0205824 -1.5101963 3.7858303 -4.2183375 -0.24341528 -5.947117 2.109653 10.789987 -0.27986717 -0.22242925 -2.3070662 3.2833414 -2.0677564 -2.7486682 4.503133 4.6572266 -4.26213 4.233313 -1.8163509 1.5466256 7.0070634 0.024256263 6.30041 -1.7186311 0.64766186 6.1697745 -5.0272646 -3.5482678 8.999576 -3.710385 -2.6737244 1.5357943 4.7728305 2.1899514 -3.6121094 -5.2655616 1.864232 -3.3909009 -0.6572709 5.447707 -6.0751166 -1.509556 8.778916 4.0602474 3.9294589 -3.1200397 -2.5236552 -1.0472451 7.5058146 2.1292987 -6.9966645 4.087288 -4.610684 10.929286 -5.6933703 5.455105 -1.8132263 -4.4912505 2.581934 -3.1586876 4.829567 -2.351067 0.28050858 -3.9116356 -1.7738472 0.22911537 -9.283305 -8.010983 1.0039394 7.4044814 4.13678 -7.627043 -7.785641 -6.4997396 7.8748426 -8.323749 2.8911638 7.4336257 -0.11824337 7.4597836 -5.9550757 -0.26868156 -1.272168 5.0876064 6.4265075 2.2103364 2.9870648 -4.2414007 -3.17474 7.723994 -9.072035 8.547938 2.9285736 -4.23699 7.962391 2.4572153 2.1622157 -8.923368 2.2345872 7.5213366 2.353634 6.7696767 3.8546882 5.9239955 7.4934163 -5.3925295 0.56570834 1.1378796 4.440022 -0.680975 -1.2137657 -6.443645 5.902744 -3.4613063 0.16589925 -3.0358324 -0.99401975 -4.8305554 1.4513023 3.8449419 -2.5150716 5.5386887 2.7968154 5.123334 -3.5639822 -6.1463623 1.0685655 -7.8257947 -2.7510862 -11.079442 -2.766927 8.0078535 1.4749469 -3.8490953 -3.4012725 -1.581943 2.4247813 1.275629 0.8516871 -2.9288836 -2.1983662 -1.221255 7.3089886 -1.268287 4.600719 -3.014652 5.6998887 -6.592843 0.34819797 4.7287593 -0.47921625 -0.41065815 -1.2648305 2.1572294 2.0919847 7.0897684 5.7677226 5.559112 -6.1909432 1.9530056 3.2515912 5.9994 -0.42243397 1.701459 3.4011643 4.504784 0.911065 5.417791 5.9774714 5.505948 6.343399 2.649606 -0.68410605 0.6274605 5.6732874 0.3247468 -1.3680758 -4.750952 -4.6430283 2.6366487 2.9049568 1.8999351 -5.0694695 -2.7393155 1.2073742 5.3836374 -6.771014 -3.1639256 0.08075655 2.2811642 -7.5233574 -3.1990814 -0.32349157 0.14680636 4.6176353 -1.3494376 -2.2878375 5.221425 0.51901966 0.5677988 3.715654 3.4105904 1.3285172 -0.12548977 -7.497124 -5.825713 -3.0806084 -4.4419537 2.3024783 -5.884401 -1.0555273 0.032444343 5.612583 -1.5111411 -5.1036925 2.6204515 0.856823 -1.9580815 2.4844074 -0.5790117 7.845397 5.4399233 -4.1840153 1.1324133 1.5340989 -6.5029063 2.1829765 -4.7306647 0.3278545 -6.400597 -5.333295 0.82132334 -3.1260037 5.3160496 0.020756334 -1.6071889 -1.3391708 -4.008973 5.956326 7.1668 -1.1161485 -1.9482712 -3.214668 -3.0892384 -7.407294 -8.143682 -5.1328797 1.11009 1.0828524 -0.697864 -8.20551 -11.153569 -1.6577355 9.476582 3.640244 0.48361367 -3.0573156 11.380216 0.95836186 -3.05164 -9.365569 1.8359817 -3.2970326 1.0309947 5.0693827	3alpha-hydroxy-5beta-androstan-17-one is an androstanoid that is 5beta-androstane substituted by an alpha-hydroxy group at position 3 and an oxo group at position 17. It is a metabolite of testosterone in mammals. It has a role as a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid and an androstanoid. It derives from a hydride of a 5beta-androstane.
86289327	3.5033553 6.4381905 2.8060026 -9.755395 2.0384347 -6.3019805 -4.9546375 6.4640346 -6.332653 4.0180144 8.883327 -9.448655 1.8795133 -4.653221 -2.926214 -5.4390407 -1.8221309 7.139245 -12.568164 -1.6141362 -6.622178 -4.0563445 1.2859279 -16.2917 -3.5113323 7.4146767 -0.003606826 12.041841 -7.903234 -7.602064 1.9052683 -6.7005014 -2.950213 7.439486 8.774531 6.8564487 -6.5232077 18.66258 -1.7804977 8.031641 -4.030024 -9.382471 -1.402775 -5.8317614 -12.817153 -1.3398076 -3.056259 4.648353 -0.36426356 9.621407 10.4583025 4.3431864 6.8613873 6.8960395 6.7193623 -9.393395 2.6282218 -2.741654 -0.63765913 -4.1964445 -3.103303 -13.705278 2.1118648 17.029161 6.929976 1.8461081 0.7399295 -3.7924273 6.502475 -0.6700288 -0.5810683 -1.17236 -7.2359486 8.278749 -3.702311 0.8208153 -3.5275428 8.676035 2.1829865 2.9651406 -9.555643 -2.4690695 -0.16078003 8.790211 3.3471098 -0.9505241 5.2145977 5.4670324 18.033442 -8.202225 2.91949 7.738445 6.5399 -0.8539813 0.048173442 -1.2945536 4.477339 -1.3708776 8.82243 8.938549 7.882353 5.252424 -6.2035356 -1.5786898 -12.852001 6.1116447 2.9034524 -0.6095827 2.9026158 13.647589 -6.0149074 5.8430223 -11.892398 -1.7388579 2.6710556 -0.006817937 -2.775868 5.3801594 7.913796 11.522417 14.392692 4.0781813 -8.44859 -2.0913777 5.389554 -20.944675 11.683417 15.080538 3.3089855 9.903165 15.525996 -8.840987 -7.0022793 8.446559 10.37746 -1.4178101 4.7102056 5.371045 18.715935 1.5381739 -9.78553 0.7093269 -1.4527953 5.4603343 15.371153 -21.531986 -6.1283393 15.124704 -10.897707 2.2627652 4.1669793 1.6948767 -8.638259 3.703157 -6.59539 5.0435233 8.670351 14.845058 20.713923 -2.2236607 -14.863024 1.9876208 -8.207743 -10.830436 9.959829 0.60329896 9.619483 12.638069 -9.034925 10.836259 8.282026 12.973782 -2.1704316 1.9367723 -4.021783 -1.9277883 19.300764 8.173881 -16.53895 -17.870707 1.8221827 1.9935192 -7.385152 2.310764 8.429821 6.2831435 -3.1740956 2.7731707 6.495005 10.831695 3.0243347 17.733025 -2.5166678 -0.35756445 -0.08385976 -0.22421998 2.3643627 9.533704 6.1357837 2.9731836 -10.791264 -1.4139856 3.885451 6.4199395 2.4724786 -8.667653 1.5123332 1.1836259 -0.6090557 2.803398 -7.274558 -3.1481564 6.582963 -12.495376 -0.3996947 0.8304055 -8.976964 -2.38443 12.828498 -2.709417 -4.126812 8.897936 -8.2912445 7.124444 -24.349876 3.4151373 -6.421564 1.5975978 -8.670486 8.867503 1.9004455 4.1383495 -7.770861 -8.357147 2.1513343 2.4164805 16.224691 0.5040883 -7.0774684 1.1229689 0.30464342 -1.8415929 5.0599856 -3.6909747 4.4844327 3.1843743 4.502736 -2.5597477 -5.0568233 9.423793 7.3135796 -1.3034841 -1.3369479 0.5385564 1.8958541 -3.6678176 7.154223 -10.511253 -7.409053 -4.7860084 3.1687644 -7.4509163 -0.005841911 -6.929411 8.917818 -0.32284713 -1.0210713 -7.4494 9.569099 -5.171362 -6.519185 -5.8735323 3.3193622 4.200362 3.0873346 15.096361 -6.2128263 -7.7685018 9.933172 -3.924374 -6.797626 -2.0793242 -4.6466355 -3.1061223 12.204126 5.7091017 3.4655523 -3.6603584 8.158001 6.7278237 11.9022875 4.0199723 10.331105 -1.6289943 6.651017 -12.21887 5.872853 -0.82099926 5.03382 7.9679294	1-palmityl-2-acetyl-3-capryloyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and capryloyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and an octanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.
25203591	-0.015029252 3.1549144 -0.92581683 -1.5229064 -3.2284017 -5.112189 -1.5690498 2.2143252 1.8038144 2.993838 1.1251802 -1.6681445 -0.1509662 1.7440131 1.3396453 -2.8172324 0.7358141 -1.5547056 -4.5665383 3.8445516 -3.6450624 -6.2331753 -3.957051 -2.9598753 -1.6867911 0.62028867 1.0750109 2.5372329 -0.44765654 -4.355411 -1.3187282 -3.9184163 1.079989 3.109764 2.7257698 2.3485348 0.8090506 2.2807393 0.8851412 3.8490193 -3.162805 2.114717 2.8361976 -0.4891453 0.13563392 -0.6539505 1.3146604 -1.9496123 -2.758026 1.9511688 6.269178 -1.0623177 3.317177 2.9669626 3.3222961 0.42875826 -0.75444734 -1.7412035 -1.3455238 0.89910793 1.6118636 -2.214966 -2.4653563 0.6333757 -2.031956 2.4445918 2.0543902 2.3891673 -0.537344 -0.33796808 1.8706919 1.3928033 -3.3478258 -1.782883 -2.5982685 -1.9754808 -3.9401064 1.8116236 1.3197699 3.0847983 -1.4497604 -3.40835 0.48875546 0.43929142 1.4736729 -1.9725999 -0.2003958 1.3596376 2.3141415 -0.0098272115 -1.2810118 0.65277535 -0.99628156 1.9362158 -1.8725322 0.6621141 2.6291845 -0.17750093 -3.1183503 -1.6967131 1.4993087 -3.4377594 -4.2226553 -1.4408481 1.1666173 -0.9428933 -0.09296667 -2.673706 -0.89839774 0.008077785 -1.1587886 0.17518096 -1.4798343 -0.40320975 3.9722931 -0.63692063 1.1167735 -0.9899205 3.2183313 2.1562114 3.4098535 -2.678484 -3.1409063 -2.3726869 1.7847985 -3.5621703 4.8494463 3.124806 -0.8575642 1.1567552 3.627348 2.4616966 -4.724753 2.5066175 5.4590583 2.7163177 1.7458842 -1.2881417 5.09518 3.3628104 -0.26057342 -0.32254946 -1.1202554 1.8737942 5.4866076 -3.385748 -0.553599 2.0968041 -0.9652202 0.2007699 1.7234988 -1.1748241 -4.8408747 -0.41915816 1.0888212 -0.4567399 5.0875764 0.39699495 1.0353296 -1.4422783 -3.8853066 1.2537408 -0.9825889 -0.5316286 1.8145459 -4.512892 6.299403 1.3215106 -5.066055 -0.08957431 0.66417694 0.6175634 3.5201955 0.8051297 0.7811222 -0.8581233 1.9397163 3.6309247 1.7639422 -0.089118995 2.047986 0.5637261 -4.191227 -0.88290423 -0.7368717 -2.6908033 -4.1302357 1.9784511 0.8622154 1.6241456 3.8421881 1.872398 0.304906 1.7223582 -2.9710186 -0.086104035 2.7402668 -0.06362223 0.021750815 -0.8499378 -3.0124004 -3.4714684 0.5206208 5.0388293 -0.5877004 0.13469209 2.7075114 -1.1485014 2.945855 3.5810878 -0.49294877 1.0006979 0.22410285 -0.68088615 2.1587791 0.28565496 -3.975685 -1.0161103 1.4592742 -0.97991693 1.2417816 -1.8455387 -2.902498 2.1283617 -3.848039 -2.3507848 0.85185933 0.47630087 -1.0255554 -1.2424943 1.3828475 3.6211786 0.8047107 -1.5413834 1.0909384 -0.3095309 1.7205586 -1.6602097 -0.61491007 -1.1590265 -0.068635434 -2.5047052 -3.130387 0.33585012 1.2816094 -3.066521 2.1623368 1.6642365 -2.510212 -2.2666886 3.6658397 2.4614954 -0.8855095 1.7088901 -0.055128943 1.3385445 2.573152 -2.97914 1.2155024 -1.4841219 -0.9308217 -1.2954309 -1.206027 -0.57369983 -2.9766178 -0.73297393 0.20783131 0.9927865 2.1037478 0.45595545 0.73137784 1.4507422 2.4586637 5.2461987 3.217794 -0.8709981 3.204559 1.1751215 -0.098839164 -0.046290725 -2.8289409 -0.9389743 -0.24176908 1.3822615 3.5240233 -2.791747 -0.67594254 -0.030786537 0.9012058 0.42397332 3.419268 -0.02065903 4.2014737 -0.66236264 0.350671 -4.460255 1.7161326 -1.79215 1.5419511 3.309682	4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-) is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal.
71581223	10.140303 28.357637 6.075026 -14.211247 6.8806167 -29.812935 -9.452402 17.91382 -7.255498 21.311605 29.405163 -22.79553 4.0332155 8.712969 7.040629 -12.422909 11.018936 9.291116 -46.34646 15.182688 -20.940985 -18.274168 -17.072088 -30.151499 -21.844568 16.915579 5.6268344 31.452858 -13.831791 -19.857143 1.2135806 -7.319668 -0.54929674 20.969938 34.90291 16.98958 0.5653534 34.42018 -1.1524894 11.333919 -10.5373335 -14.2350645 -7.7697167 -9.584278 -31.107737 2.1530006 5.2010293 3.5859354 -5.57334 16.852499 31.03295 7.480968 21.84487 19.058989 22.57765 -15.147762 0.874431 -0.17912526 -6.645625 -18.382807 3.559465 -26.355124 9.599734 34.01421 2.43337 -0.19284093 6.0256424 1.190593 11.026019 -8.178801 4.2658668 2.7155058 -24.74266 14.173065 -1.6539915 7.127847 -19.4427 20.312866 10.227897 8.461138 -14.855512 -8.247544 2.8518493 23.152391 5.102206 -2.5899417 12.317487 6.311376 31.579256 -22.352486 -0.36896384 5.0405912 19.425308 -0.91722775 -7.9008694 -3.3004334 13.460985 -1.4325355 10.670665 12.46348 16.840757 12.94119 -18.839272 -2.0004025 -13.443625 6.9079366 2.7540605 2.6874185 14.883381 33.05846 -23.808172 1.8147936 -25.95944 -8.562234 13.025893 -0.8965261 -11.914081 11.343488 22.32012 26.792894 36.578785 1.4976583 -24.550158 0.8498011 22.95186 -46.898952 39.400543 32.362137 -8.12623 33.89747 27.777443 -11.882285 -22.346766 22.68799 37.065247 -5.96853 15.026554 1.8145763 42.12624 19.260233 -7.734944 -4.3467107 9.04575 22.44817 39.955338 -43.407856 -13.650624 41.095013 -35.475502 2.8575482 17.180296 -2.3837395 -35.084965 7.843826 -14.138759 9.90487 21.089989 33.759922 44.03281 -14.842603 -27.28635 8.072973 -26.32513 -17.378458 22.34991 -7.0930862 32.650505 26.94497 -19.364933 6.877584 8.302744 21.587807 10.395904 -2.567548 0.6001048 -4.1332 41.262764 12.571323 -15.755722 -14.290744 1.8369361 1.5608271 -11.84133 -1.9825714 26.304037 6.226669 -6.240343 -6.4937134 10.055072 9.915594 17.39117 26.915773 2.1421037 -6.7848425 -2.1855175 14.672803 8.187798 4.289959 6.6995645 2.1570694 -10.983736 -8.742846 15.9829 15.674205 8.138082 -7.4006944 3.326706 -9.323451 13.873618 9.027201 -2.072564 7.2363067 11.697003 -11.179592 5.0334063 7.2974095 -7.466393 0.6677284 22.159441 -8.265328 -9.586087 3.7916114 -16.361046 12.912685 -41.068745 -3.2944252 -16.925106 -1.4178809 -6.5747895 8.101836 4.4546227 14.368686 -10.692121 -12.414154 1.710449 2.7782323 33.090645 -5.968565 -13.355744 -9.932173 2.1366537 -4.0010734 2.2704823 -8.687487 12.057221 5.889663 0.68699276 -10.259679 -9.470108 16.216791 25.251314 8.548059 3.2636838 3.8101633 3.025651 0.9044707 16.217354 -26.796297 -19.230963 -11.169615 1.6614659 -16.16446 -8.998836 -8.913236 11.25646 -2.9776897 15.832191 -6.019104 20.935846 -9.976283 -9.286981 1.5357271 12.105156 0.6589217 17.667368 25.156782 -6.815805 -13.082258 12.855858 -5.7396965 -7.834183 -0.5898966 -13.429935 1.48112 23.013935 1.2958636 2.214761 -11.261947 18.54077 5.961299 20.933722 -1.4803281 21.337719 -5.4035554 9.306461 -20.21318 4.373677 8.737571 8.890809 10.84608	(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-).
17913	-0.6582525 0.81534076 -1.9926552 -0.25301197 -1.1699616 -2.631399 -0.43215555 1.2106007 2.1829755 -0.28422967 2.681795 -3.204843 -0.65195596 4.1518106 1.462281 0.76440275 3.3129396 0.13157979 -5.3176203 1.1493475 -1.4037728 -3.8522167 0.025569886 -1.1829982 1.186087 -1.543102 0.45510128 3.360497 -0.9634538 -0.74051815 -0.099544704 -0.5034899 1.8967206 1.6261548 1.1930044 1.6298969 -0.2876471 0.50704443 0.41430077 -0.38362655 0.42146045 0.36226588 -0.91758025 -3.4408195 0.31885284 -0.19085526 1.973961 -1.0571736 1.1563276 2.2351677 2.139854 0.8454975 0.8962557 2.5273013 -1.0049486 1.1130337 -2.0537004 -1.7270609 -1.015813 -1.382227 -0.62434494 -0.70322835 -0.37947258 0.28588766 -1.2475454 -0.13353878 1.6573112 2.3813136 -0.79502445 2.8769298 1.3189222 -1.9252568 -0.19116864 0.28543752 -0.6053081 -2.8196557 -1.6730204 3.5004334 3.510282 2.8348403 -0.7276785 -3.159261 -0.5629582 0.5866858 0.5121383 -0.28979146 -0.5659212 -0.54185104 3.2657154 -2.244113 -0.77371705 -1.8444695 -0.4382312 -0.051968724 -0.05965111 0.745029 1.7072177 -0.35255653 -1.6376805 -0.13898923 -0.17804474 -2.81532 -3.7749848 -0.6970121 2.7029116 0.09926719 0.27760828 -0.46724784 0.23500085 -1.384367 -2.0805385 -0.38031542 -0.50260574 0.36556575 1.83316 -1.1528503 -0.38939422 -1.290942 1.6048038 3.086632 1.3234608 0.006514102 -2.7043567 -1.6890553 2.3865469 -1.2124375 2.640846 1.2523916 -2.235111 1.4334276 1.6360145 0.6374418 -2.9340694 0.4879262 4.979128 1.6478869 0.7208556 -0.6509628 1.421953 3.923505 -0.6102936 -1.6734004 -1.5247831 3.2254267 3.2180157 -1.1598524 -1.1329578 0.77771485 -1.5757843 -1.0238777 2.9247127 -0.5176446 -6.0972004 0.7618428 -1.9370329 0.95151925 3.1745644 0.49858826 0.05067371 -2.4625459 -1.6578906 1.0062151 -1.3624417 -1.5133795 3.2629511 -2.7808926 5.0669374 1.8974521 -1.2264813 -2.6079786 0.16370755 1.3638325 2.51424 -1.2717603 -0.6224271 0.4778002 1.3895798 0.18008444 -1.1337906 1.8432528 0.5799983 -1.4450065 -3.5645983 -1.1473563 1.2978551 -1.6228236 -1.3881025 1.8310101 0.23442632 0.06582001 1.7513925 1.0150917 1.2433803 0.64700353 -2.329433 0.47292066 1.494199 -0.9339515 -1.356779 -0.7112707 -0.40727904 -3.574916 1.1614918 1.9629481 -0.2574982 0.16921273 0.5811197 -1.1283734 1.8266785 0.35937655 -0.41616318 2.053473 0.19043437 0.5471686 1.2869586 -0.029540211 -0.649037 1.3950807 -0.90677965 -1.5852181 -0.23007774 -1.8216772 -1.6560535 0.76517904 -1.6348395 -1.2413423 2.7298512 -0.99252284 0.47440407 -2.5501049 1.4930632 2.0928206 0.24723579 0.108542785 -2.2771778 0.010310054 -0.7274829 -0.5414301 0.27025622 -1.6757594 -0.20279771 -3.0846376 -2.311637 0.19119191 1.6516364 -0.46377015 1.6258397 0.20996076 -0.4103926 0.5685649 1.0422198 1.6403909 0.48106736 0.4090293 -1.886637 -0.74597925 1.5592386 -3.4679258 1.3423744 -0.8842199 -0.2622158 -3.3154647 -1.5508157 1.7462318 -2.1228948 0.4787224 1.0601494 0.783605 0.39661717 1.1661341 3.2578635 -0.6352775 -0.04856743 3.9420712 2.5311165 0.41688755 1.980252 0.9700274 0.5065265 -1.4464773 -3.9023905 -1.8925227 -2.3305323 1.4743279 2.3171217 -2.7900014 0.48725998 0.2011527 2.4881496 1.5427343 0.42526746 -0.263309 3.4613702 -0.47650343 0.5042717 -2.9247437 1.7350491 -0.7964284 1.1763182 0.901198	Squaric acid is a carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4. It has a role as a metabolite. It is a carbon oxoacid and an alicyclic ketone. It is a conjugate acid of a hydrogensquarate.
70697736	2.7250144 8.708384 -3.7239087 -5.858109 -9.917426 -14.115437 -9.070046 0.71471995 4.9193654 10.523106 8.107213 -2.4767165 -0.35794187 11.341014 6.78788 -2.3355477 11.960277 -3.839498 -19.52735 7.635211 -1.8163979 -16.605934 -7.468114 -2.5813913 -7.3839602 -4.861829 0.8410779 17.421228 0.24497761 -12.309638 1.2012756 -5.7066097 -3.399096 8.11538 12.950916 0.93814015 -0.5646455 11.301019 0.2628675 -1.9293579 -4.8841944 15.474985 9.819273 -10.55698 -3.3965847 -9.19697 1.6691316 0.6756668 0.40961316 13.372529 15.300903 -9.281198 8.530293 2.52166 8.84006 1.9921159 -6.8578544 0.43455574 -7.1770196 0.08795446 6.857143 -4.6890683 -2.1506164 16.040335 -10.252091 4.508408 5.9261203 2.505713 3.722207 -1.2052349 -3.146177 8.28069 -15.73723 2.1007047 -0.4037384 -3.5531905 -16.33487 11.782621 5.52783 12.99042 -8.8680315 -2.5647345 0.9597393 10.25558 1.3985323 -9.830172 5.3227363 -7.457201 16.64596 -4.3687887 -1.7834743 -1.1712362 -1.1159632 6.478629 -4.112592 2.8647652 7.821882 2.577203 -5.3839164 -9.482613 3.9829857 -11.428292 -11.189765 -3.2286434 5.746327 4.000423 -3.2212608 -17.71928 -2.8383393 8.316704 -5.3620768 -1.2634621 -4.7946205 -2.73652 13.271854 -6.836487 4.8376193 7.1556787 7.3188868 8.5049305 1.2906871 0.55154026 -1.3566349 -3.091586 10.672692 -20.312979 17.852924 8.194474 -2.675744 11.506988 9.491653 4.7452497 -18.879622 12.779671 16.711979 6.9904265 0.057361156 0.043934435 14.008209 16.751282 -4.8236513 -2.380934 -7.8421226 2.1950781 15.464358 -16.928364 -5.642501 8.601873 -11.271889 0.71324056 2.2009525 -2.057866 -18.752625 4.5326805 4.8138165 -0.5675718 10.054531 7.2868724 13.226544 -10.7472725 -15.556351 2.4749937 -4.5968833 -6.2100186 -2.3034315 -2.9453223 20.747719 13.414422 -21.803225 -1.6642369 7.636099 14.481009 4.196665 9.163866 -2.819576 -6.4855013 7.8210855 15.422969 -5.5112624 -3.2890284 2.2533875 2.7718825 -14.357492 -0.78528565 0.95644677 -3.7499814 -16.670948 6.4942303 0.52661157 2.6057777 11.430273 6.313945 2.7853808 -1.9836813 4.764295 -3.8885705 13.066304 1.1364444 1.0677922 7.0677185 -2.6084967 -7.0826516 3.9595478 14.167929 2.6956198 2.832068 8.824058 0.94328743 8.99886 10.738333 0.570784 0.23500437 -2.9373286 -8.245166 2.090249 6.3141575 -3.7957437 0.7206763 5.0163636 -0.04918179 2.2439668 -3.054322 -8.435395 3.1648157 -8.801853 -3.7542083 -2.8126225 5.1774464 3.0511372 5.243998 8.605008 11.283327 2.0169473 -6.0582232 0.0418621 5.4944487 3.894847 -2.2467077 -9.787774 -9.569416 -3.2740576 4.0711365 -4.0320854 1.8894234 -4.3326755 -7.108348 0.99262625 1.8062997 -8.387447 -7.915849 2.990688 5.565507 -3.287663 0.44705832 0.83241963 6.36656 1.6369283 -6.436296 3.3854377 0.6258843 -7.059397 -1.1712097 -7.2481985 -5.2736483 -8.570388 -1.4743481 -2.9236255 1.5445101 4.6057673 -1.6512349 1.3025476 -6.771024 0.9087136 12.5378475 8.931176 -6.7253838 -1.7710998 1.3963746 1.4726315 -0.77248675 -15.212403 -4.8810153 -3.5200286 7.9960575 2.4353378 -8.19964 -0.58400285 -3.2541254 7.2039943 3.7531197 7.047781 -2.595772 18.131214 -2.0436618 -2.5344572 -19.901575 2.5405445 -4.461666 0.764522 10.697856	Euphornin L is a macrocyclic diterpenoid isolated from Euphorbia helioscopia and has been shown to exhibit cytotoxicity against HL-60 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a benzoate ester and a macrocycle.
4643312	-0.044800274 2.0549176 1.2631108 -2.0254703 -1.8883018 -3.8826988 -0.14383127 1.0536029 -0.16612573 1.128638 1.5220292 -1.8737063 -0.56867385 -0.661396 -1.0749346 -0.770295 -0.6386044 -0.5245372 -3.333664 1.4458084 -2.9668927 -3.2556474 -1.7380414 -2.426131 -1.1130229 0.8060528 1.4250163 0.85120416 -0.49278963 -1.9301056 -0.30899695 -2.8057458 -0.45400447 1.0832962 1.9898905 1.3678081 -0.6376158 1.944025 -0.3133508 2.8433034 -1.3587084 -0.94909394 0.083467215 -0.36171994 -1.2453394 0.8645652 -0.100648545 1.2251952 -1.4557093 2.402085 2.5743103 0.6524524 1.2709916 1.373593 1.6268395 0.18223172 1.1933348 0.59058607 -0.7839809 -0.47043103 -0.027158476 -1.3231794 1.3629653 1.1690528 -0.83348995 0.78594995 1.9698486 -0.00915575 0.08970301 -0.25861555 0.79839253 1.9430315 -1.5294032 -0.56972826 -1.9076662 -0.7601149 -1.4593623 0.28101674 -0.089273095 0.8521065 -1.8042156 -2.0477898 -0.53125054 0.18139341 1.2458996 -1.2574816 0.6552045 2.4856124 1.7857202 0.6191572 -0.05573959 -0.43570805 -0.9326719 0.56745124 -0.40398556 1.4330639 0.4137239 0.17570265 -1.6047671 -0.0021561459 1.7347698 -0.12457232 -1.9694887 -2.1156719 -0.5954365 -0.8788834 -1.3444918 1.1586325 0.27658048 0.4708119 -1.1468128 -1.3325903 -0.8091607 -0.07932375 1.9764692 -0.9152546 -0.1533801 0.5820525 1.4244063 1.4227277 1.926611 0.20397398 -2.4311717 -0.9098091 0.2321741 -1.4520837 2.0912845 3.248576 -0.44275454 0.2124832 1.9021667 0.73095685 -2.1939023 1.3861543 2.8075101 0.8329303 0.1282659 -0.5938711 4.554792 0.01977384 -1.2528728 -0.026429698 0.3922945 2.5175543 3.80674 -3.1398373 -0.20088498 1.874056 -0.50305206 0.82193816 0.41409776 0.4843073 -2.9121969 -0.24131662 0.6672612 0.45876712 3.110602 1.5102651 2.2934537 -0.17216733 -2.6953118 0.635127 -0.45346224 -1.9000398 0.88444984 -1.6570897 3.4638598 0.2808768 -1.7136288 1.5505048 0.27160126 2.5342975 0.83654165 -0.5144311 -0.47913367 -0.38256848 3.3615503 3.0855422 -1.18118 -3.1450424 0.9606751 -0.5708831 -2.6986032 1.2369925 0.9161773 -0.5839554 -0.5992702 0.5069647 1.2802745 1.4771425 2.4108496 3.0424411 0.23524895 -0.26179922 -1.119553 0.95943356 1.1682389 1.1047648 -0.17535117 -0.94078094 -1.2022791 0.09134083 1.372143 1.8566232 0.4314592 -0.7066994 0.19965793 0.4239971 1.0789931 1.5892634 0.6844221 -0.52468586 -0.4466662 0.081037134 0.4871817 0.5918159 -2.3902302 -0.7373039 1.5563884 -0.56434876 -0.19133335 0.9538035 -0.7865698 2.103713 -2.9636185 -0.78825736 -0.5429717 1.2643234 -1.4269136 0.9542619 0.4646199 1.4595412 -0.88725805 -0.41776574 1.0214349 -1.0632795 1.514246 -0.24088818 -1.5577153 -0.46090734 0.81017387 -0.21169585 -0.04632625 -0.6852942 2.6516888 -0.43616003 -0.7958686 0.48186237 -0.97557217 0.77708286 2.1062365 1.3964608 -0.6885258 1.4467669 -0.20438683 -1.1026536 1.493152 -2.3158154 0.1878465 0.29987267 0.34661373 -1.7919909 0.73736036 -0.2951541 -0.10868193 0.62421614 1.0279217 0.29027742 2.322857 -1.7345358 0.2679922 0.7404773 0.2416957 1.3861217 2.9764051 1.8870318 0.47066724 -1.392108 -0.6081126 -0.26128352 -1.0307753 -0.025629044 -1.0279667 -0.11684143 2.9990706 -0.89598 -0.119071454 0.053859666 1.9339136 0.5252475 3.19453 -0.28313172 2.6846251 -2.0922544 -0.3480095 -2.76071 -1.0728923 -0.4742251 2.734599 0.7552853	Glycerate is a hydroxy monocarboxylic acid anion that is the conjugate base of glyceric acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a fundamental metabolite. It is a member of glycerates and a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a glyceric acid.
440961	-0.9494934 13.081332 0.37622803 0.94890153 1.6191738 -24.15055 2.8880956 6.540338 13.678294 3.734726 3.0149226 -8.0142 -6.8765316 10.628454 2.7763777 -3.0755093 6.0237756 -4.1158094 -25.60978 14.297312 -10.144835 -15.382483 -13.626408 -6.471987 -9.747127 0.61702216 0.7820103 8.893013 -1.7958937 -8.709511 -0.30070236 -0.23493993 5.6336493 10.438231 17.359745 3.7567825 0.79776 9.365522 1.422248 -1.5581127 -9.164974 8.267203 -2.5124838 -4.0612507 -9.559826 0.30347285 2.7715206 4.1715646 -1.1881075 12.998478 13.552707 -3.4382343 8.030149 6.1152763 14.728645 -3.2726882 -4.3360577 2.302079 -7.5473886 -4.4232893 4.3391447 -5.603122 5.6152344 8.227034 -8.912168 3.1515393 4.3729367 5.058669 4.129199 -4.2804933 3.80874 6.705924 -15.415612 5.221498 -0.9827237 -4.551926 -19.209114 12.125339 2.5381186 5.8005834 -8.236371 -11.593231 -2.6806898 4.2608337 1.4793191 -3.8705308 10.954134 5.2660723 9.448115 -6.3696227 -3.065202 -2.403298 2.7479157 5.554358 -5.890356 -1.6404053 11.738721 -1.1919398 2.1563578 -3.6582649 8.027405 2.0893183 -16.3134 -2.2598665 7.370342 0.4700448 0.49713063 -2.1060376 2.2369287 11.257889 -10.944999 -1.0696046 -1.3595823 -1.3287764 15.5219755 -7.1153545 -1.5751895 2.9740496 11.878266 8.939426 10.944299 0.82817847 -18.54501 -4.4087586 9.522634 -18.067846 22.020287 11.667757 -7.8709455 13.677401 4.236401 5.758879 -16.925537 16.998556 26.785261 2.7370582 9.707503 -0.31128442 19.660814 17.031542 -1.8458471 -3.2878487 2.971875 8.044616 25.567593 -10.25205 -5.9948554 20.973299 -14.499655 2.159631 12.636153 2.7131064 -19.157845 1.4234283 -0.34947094 6.191473 20.430477 11.678945 18.303068 -8.469339 -16.250599 0.8900554 -17.724686 -2.6098795 5.4801164 -9.017039 31.548864 8.682382 -14.11106 -3.1947215 8.904952 10.257058 11.884302 -3.9763224 -1.8511198 -2.96806 18.732489 10.840166 1.0889777 3.0921438 -6.6999984 0.21592501 -10.8970585 -0.77658147 6.1767025 -3.97162 0.89261794 -6.7479343 2.254643 -4.809951 12.520396 6.3443108 6.1160107 1.5826137 -2.9703274 8.25542 5.5755653 -2.0727022 -3.7667966 -0.041672 -5.512506 -6.4689956 7.9333205 14.867677 6.966993 4.284617 1.5484793 -2.311551 5.2372804 10.395117 4.521958 0.002352327 -5.625927 2.014422 -1.3749136 8.17483 -2.8514135 3.1472926 7.220452 -4.5448084 -4.7375 -7.88921 -5.756724 6.736287 -6.673171 -10.799726 -8.72293 1.1570363 2.8024912 -0.56039464 0.5513208 7.017178 0.07377884 2.2992609 -4.8705115 -0.5262984 11.469984 -1.7012008 -10.514473 -6.4276505 0.49406177 -4.1835966 -5.2396603 -2.9148371 8.488002 -2.0845208 2.661906 -6.3450665 -2.950931 -2.970578 8.594771 5.6229515 -1.564074 4.7622085 3.1150718 10.762092 0.39903712 -16.763773 -5.4014807 2.6778982 -5.8837442 -5.0989237 -1.7083272 0.16835208 0.6464261 -4.589828 6.3140755 3.3724236 7.021621 -2.7477052 1.8929703 2.9154768 5.462193 -1.7079933 16.732092 12.366368 -1.0724819 -9.699289 2.8590384 5.7767086 0.47009945 -6.6568155 -2.2590945 0.6860802 8.4131975 -11.869612 -3.7603936 -6.0894666 10.618155 0.91771376 5.66409 -9.428206 17.738539 -6.001339 2.3202171 -13.904112 -5.4954886 -2.3051043 7.727495 6.4460797	UDP-N-acetyl-alpha-D-mannosaminouronic acid is a UDP-N-acetyl-D-mannosaminouronate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosaminouronate(3-).
126456439	-1.918171 7.1970596 -1.7899251 -8.1196375 -2.7714825 -7.5694017 -1.0726353 8.212327 -10.056495 13.40681 7.186573 -15.846276 2.7966118 -5.4118323 -1.9732745 -11.470915 0.6457909 0.8570658 -16.954897 -1.0060465 -8.975661 -11.738783 -8.178994 -20.510216 -7.8081007 12.758253 5.9922585 18.721617 -8.374024 -16.233639 -3.539746 -5.2926116 0.031193525 11.241178 12.723899 5.651 -10.275123 15.419576 -0.45358318 9.399306 1.2746538 -6.957735 -5.122747 -6.3901973 -14.592192 5.0576057 -2.256675 4.7645826 -2.8106372 8.112838 8.56487 -3.6823285 7.6519604 11.809426 7.760506 -4.139178 3.0822926 -3.5350795 -0.8868808 -6.918478 -2.807237 -5.0058355 6.780304 14.459932 -5.7010894 4.7621026 8.648675 2.2756767 6.3646097 -3.942979 3.6769943 8.035449 -18.552233 1.0277158 -6.5107517 -6.171492 -9.678752 8.034429 10.380734 3.7166142 -9.362725 -8.031181 -5.296487 8.703911 7.80576 -0.88648957 4.3409534 7.527245 15.224013 -2.9200985 -0.8328611 7.620014 4.3782573 4.503918 -7.7479177 2.56541 6.7418556 -4.656024 4.226365 2.846086 5.110904 -0.9743688 -12.189939 -6.012063 -4.1223845 3.2670434 1.1599958 -2.5782723 4.421167 17.676708 -10.449105 -0.18770397 -21.481787 -3.9881299 3.7174835 -2.7394047 0.5143058 7.67523 3.5686128 19.41231 14.367293 0.98456544 -7.85987 -2.5561473 6.7189703 -24.769527 23.837572 13.697425 1.4833174 15.203734 20.479778 -12.183453 -16.153069 15.270357 16.765287 1.0942836 3.851885 0.72165734 27.536486 7.129293 -12.421232 0.5337058 -0.69193786 13.646 15.298937 -24.550932 -5.434136 13.257912 -12.224892 3.0863125 0.4331015 -1.2037306 -19.560703 4.6620393 -0.59595174 -3.1428132 17.82838 11.410328 22.948093 -9.7182865 -21.26493 5.591665 -12.556585 -12.422703 8.423212 -5.920488 15.1709175 19.913961 -13.460436 4.981661 2.8313503 14.146906 3.571507 4.377799 -4.6591115 -10.584436 20.602959 19.516964 -16.673727 -15.327883 4.0949674 -1.9999002 -16.196486 -2.0769732 10.622187 0.79108435 -7.658712 9.905598 6.7970295 4.7868605 11.300993 21.991142 4.7519135 -0.42945373 -3.5599787 3.8224976 10.98554 7.5883007 2.9458556 4.081084 -9.818858 -8.318662 8.691498 15.271151 0.65404314 -8.212321 6.70637 0.99097073 1.6463227 4.9577384 -3.174935 6.20563 10.44393 -12.538752 12.330422 -1.1016344 -7.256669 -1.6694158 9.765458 -0.8234149 1.3061185 4.649391 -13.403739 8.858006 -27.431446 0.067143016 -1.682929 4.5437303 -5.9498196 3.6477275 2.5291212 7.4221344 -11.79981 -8.483521 3.7568345 5.3213696 10.321239 -6.1377406 -3.6048853 -3.4201093 3.93136 1.5534935 -1.7796907 -4.3910093 0.5437979 -3.0786607 3.2985246 0.38130194 -7.3158503 8.8064165 15.748606 0.09276205 -2.2920647 8.569221 -4.0176587 -1.943238 13.152019 -14.916492 -3.8826978 -6.72943 2.607609 -17.582943 -4.229281 -1.6674551 5.1385255 9.034135 7.8827624 1.5841163 13.141111 -3.1486793 -8.732085 -2.4334939 11.370941 7.78598 10.975636 6.0972466 -2.784134 -4.5417123 2.6267786 -7.275288 -19.384726 0.45780107 -9.04929 -4.150891 15.037331 -4.4210944 3.3593 -0.96979916 14.685299 7.2387996 14.586454 0.15392932 11.726859 -0.96772957 2.7394426 -16.840204 9.711326 4.993718 11.587459 7.506941	Coprogen B is an Fe(III)-complexed hydroxamate siderophore with formula C33H51FeN6O12 that is secreted by several fungi and bacteria. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen B(3-).
86289418	2.2509036 9.70525 1.5999123 -3.8201528 -7.568148 -12.435954 -3.4678798 0.6507595 7.5200095 5.915615 4.3643775 -2.9790251 -5.8817286 7.6731105 0.6729987 0.747559 10.420378 -2.8407154 -18.642633 9.477355 -4.933778 -15.974817 -13.108079 -3.513386 -8.635408 2.3338468 3.2207892 9.93678 1.4112898 -5.395846 4.3950224 -7.6854453 1.210171 8.633687 15.905037 -0.19026998 -2.1097827 9.616578 -2.8278174 -0.5597303 -10.651854 4.867865 6.708686 -0.44751576 -2.4262562 -3.1666532 0.10734308 3.1920354 -6.900265 12.146301 9.420977 -4.31583 8.252566 3.354755 5.999095 6.061412 -2.1176624 11.31108 -2.259439 -0.3994998 7.528495 -7.3039203 -1.2955289 14.996015 -4.507039 -3.7148793 7.534714 3.673727 3.5849814 -7.5716825 -0.71875185 2.2953272 -7.680622 1.7478085 3.7304676 -2.0884216 -9.455248 12.253594 3.268616 5.634296 -8.764311 -6.839093 -0.23645365 4.365164 4.076376 -5.203463 5.6108103 0.8025433 9.996102 -2.4670854 0.9416686 0.23020577 -2.3494275 2.6169868 -4.401262 2.3404412 6.3028507 -0.6174193 -3.2945325 -4.7484465 8.545727 -4.140587 -12.058081 -3.0901923 6.71107 4.8578033 -2.3933003 -0.86166024 -0.09988235 5.2149715 -5.2366147 1.7642952 3.2137237 -0.94020545 14.625992 -7.0481014 -6.835897 2.2110887 11.665013 6.559704 5.0206847 2.3564727 -10.650508 -4.9797344 8.419325 -16.012228 9.815582 9.650886 -9.382745 6.999857 -1.249725 3.830489 -16.089823 10.192862 20.740572 1.2795777 4.733278 -0.73758346 15.136557 10.837465 -2.913795 -1.8204056 2.306293 6.2224107 12.527131 -9.66842 -6.505371 12.978117 -8.794897 0.14935416 1.2140586 5.6841683 -11.308967 3.3765209 5.209604 3.5945013 14.908238 10.389648 12.564785 -5.6209717 -13.766618 -1.0853407 -7.35522 -2.6568556 -0.05361145 -2.9945385 21.424662 5.415192 -10.472252 -1.4493107 4.101987 6.640084 6.7311807 -5.001312 -4.5272403 1.4587985 12.815175 10.443579 -1.6620917 2.400991 -6.8981485 -0.6779349 -11.2925825 3.1526136 4.589301 -0.17547211 0.08653134 -3.2402737 5.4691567 -0.38102636 9.334486 6.7903852 2.583621 2.5125155 0.74994296 7.190674 8.704735 1.2153314 4.9090557 1.5735 -0.7787572 1.8130045 5.3807073 12.388461 5.3050165 -1.6770412 2.9868464 -4.870122 2.0701494 6.4849606 4.5337 -1.2573465 -6.6016197 -5.542685 -0.07321602 3.8657613 -0.68471664 -3.6268015 5.489577 -1.950881 1.8212998 -1.3843697 -4.054145 10.565817 -9.669556 -6.446945 -6.3377533 3.495741 0.20927444 3.5227711 2.3213782 1.5293665 5.489457 0.3248506 1.7889733 -1.2315493 8.235691 2.0293417 -11.084952 -10.419005 -0.66753983 -4.085257 -5.693173 -0.7767922 7.6851034 -1.7499256 0.30553237 -1.3803258 -5.339166 -3.1646523 8.075455 4.421052 -4.4196496 5.517869 5.2850018 5.6379375 5.127887 -11.341248 -4.1521993 1.2802293 -7.8067336 -4.3316803 1.7838407 -0.64975214 -0.91678596 -4.626046 6.101092 0.23910692 9.264724 -1.5587779 0.7981628 1.6243299 -1.4789776 3.9287686 14.312558 10.005741 1.9160076 -0.7131431 0.17533202 2.490816 -6.4885945 -2.717988 -2.3554027 3.770402 6.5149026 -8.298787 -11.441996 -4.115248 10.32028 2.6630452 6.9870396 -7.9439096 20.969564 -1.0193655 0.3128977 -16.347723 0.35110837 -6.228109 6.5071344 8.16178	Alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone is the carbohydrate acid derivative anion formed by proton loss from the carboxy group of alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone It is a conjugate base of an alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone.
446156	0.0049093068 10.854101 -4.465226 -7.729726 -2.8810372 -8.970349 -9.046947 2.2491438 -5.3627076 2.2779431 7.5665803 -13.333548 0.24089229 14.325959 1.84792 -3.616044 2.6538908 -1.8525825 -16.167704 8.060556 -9.591429 -6.161094 -1.3919866 -11.096956 -6.726578 -1.0574613 2.957099 12.82375 -4.003397 -4.798255 2.1168284 -2.2075548 -1.1284012 8.811183 7.715858 8.148927 3.6218805 3.8694549 -4.0049405 0.2557004 -1.5791726 0.89483607 -1.1790454 -6.722969 -6.7112155 -4.082101 7.6358285 -3.950537 1.5597614 6.9511185 9.393855 2.3747196 4.622524 5.7038717 -0.70472443 -0.12782218 1.7197987 -3.4475603 -4.185526 -5.0978684 -1.5944285 -7.4891706 2.8235238 9.419722 -1.8246461 1.0421762 4.393317 3.1754355 -0.9245302 1.3093911 0.9947853 5.0786567 -8.048301 -1.0642898 -4.894532 -1.3818535 -6.650054 10.911477 9.9474125 11.191111 -1.7694012 -2.5565004 1.0845108 2.7932436 1.4370143 -6.6298075 -0.1491318 -0.067919716 15.20515 -4.636208 -6.769619 -7.318708 2.0976624 -1.2926881 1.0817633 7.2883034 0.16536522 1.6758101 -6.1496577 3.1878564 2.9322798 -7.728074 -7.4463058 -4.809019 0.7433143 2.3603897 -3.4361856 0.65452415 -1.7812245 3.8111167 -5.9835334 -6.3543863 -9.576677 -5.239598 4.4955745 -5.2773304 0.9869082 6.4999194 2.1874678 9.387731 6.228043 -0.19261241 -6.5508475 0.85975385 6.21296 -9.9078455 12.070059 9.788709 -5.1092553 2.0124736 12.250471 -1.1962701 -12.278615 1.5437925 9.841956 0.37459803 -2.7074902 -0.28424662 10.358906 4.313194 -6.2929597 0.063794136 -4.7972946 5.227429 9.349724 -15.479677 -4.241355 3.8091414 -8.794569 2.205499 4.401354 -6.558401 -17.42342 6.382974 -1.6736841 -2.4604902 5.544377 7.4128027 4.622721 -8.374478 -4.519316 1.6062888 -2.083756 -7.0682497 4.9462347 -3.5862846 13.114322 4.3313894 -1.6849554 0.2151987 -2.0238752 5.130732 7.3766456 -0.34937036 -0.32283866 -4.2972517 8.895806 4.225417 -7.8259344 -5.8669615 7.783569 -0.33737868 -6.9927335 -2.2536557 7.800899 0.34477532 -8.772459 4.886412 3.5759857 6.2314544 9.420414 5.578483 -0.8755554 -5.684595 0.30044928 -2.7973125 4.2476854 -0.49911317 2.2195363 0.5816564 3.0462403 -3.9641376 1.3672727 4.3265457 0.28677222 1.8330964 0.5217554 -4.072693 10.486117 2.3947773 0.42074394 6.5387955 3.298056 1.5475386 3.7768412 3.1186607 -1.5705433 2.287061 0.02809712 -2.888179 0.96891624 -8.060497 -7.153118 1.578799 -13.829983 0.8340427 3.6234932 -0.26542068 0.10454289 0.9402182 4.7920256 11.937429 1.1212963 -8.018202 4.3419213 -1.5994475 1.8898283 0.54871905 -0.90928555 -3.2611122 -1.9383655 -1.9300443 -0.0083536655 -0.34159788 4.765968 -0.58336693 0.53771216 0.95499104 -6.002112 0.49141714 5.254893 5.6119795 4.624354 1.7962192 -4.5461826 -4.0295105 7.4712224 -3.8775027 0.8352467 -3.9041274 0.70477 -4.782599 -7.2922235 3.869183 -4.6969557 4.75661 2.8043017 -0.25050735 2.8605356 1.892784 3.2317653 -2.9996645 -0.39024192 6.2754264 14.081351 -1.8027383 4.452308 4.6666384 2.1859176 -3.328463 -11.723634 -1.7020975 -4.207871 10.13337 7.731194 -0.97450083 1.1592128 -0.073722914 5.938195 -0.71350145 3.8765006 2.5178282 11.700263 -8.875063 -0.59645015 -10.751703 -1.0924835 2.997461 0.79017615 5.7142553	Cerivastatin is (3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is a member of pyridines, a dihydroxy monocarboxylic acid and a statin (synthetic). It is a conjugate acid of a cerivastatin(1-).
6991995	0.2953178 4.5585084 0.20411779 -8.506659 2.8015695 -11.595597 -5.4096627 4.683192 -6.744539 4.6795235 7.932486 -10.393604 1.3637906 -1.5517099 -0.0003105551 -5.990165 -3.0424275 -0.21773818 -8.805617 2.4180474 -8.127922 -5.103051 -4.991385 -7.85402 -0.018711045 3.6665535 2.0910103 4.59288 -3.7346556 -6.3886776 -0.8399727 -5.0614758 0.2630688 4.410705 3.0122788 1.7239165 -1.9339787 3.7276506 2.0277436 6.733434 -5.075127 -3.7333539 -0.74124956 -1.835556 -7.6022353 -0.6417693 1.8690863 0.64008635 -4.9633784 6.795331 7.796776 1.4604136 2.5383146 4.150227 3.0968888 -1.2993159 1.0157821 -2.730751 -4.6892786 -1.0932716 0.114932805 -2.588538 3.5564284 1.7475545 -3.6963415 5.1976 2.8544283 0.78745174 -1.0307288 1.8583565 2.1166217 4.0263767 -6.349125 0.44668365 -5.3756876 -0.95315063 -3.7059836 0.5307431 1.7652348 8.617111 -4.861745 -5.5015926 -3.941544 4.1303387 2.7123437 -3.533222 3.0345623 3.8698466 4.296772 2.184986 -0.724641 -0.8321654 -2.724729 1.2201929 -2.7726772 0.50604254 0.13765241 -1.2431728 -5.9548063 1.4323959 3.1366727 0.8752406 -6.723275 -4.0452805 2.2614756 -2.1517572 1.3030678 -2.9469895 0.5082679 3.8227801 -5.619298 -3.7111335 -4.7728305 2.074642 7.5137153 -3.5794363 6.204785 0.8596378 3.8238163 5.9237585 5.491733 -2.1203573 -6.014718 -0.5190345 3.6332684 -7.991999 7.6151485 11.068867 1.512537 0.5751737 10.372775 0.34289116 -5.0354204 4.6422343 4.9306765 -0.2673815 -1.2115955 -2.3960714 10.008705 -0.7826789 -1.0424063 -3.0324874 3.9288044 6.4221354 10.174087 -8.365041 0.3847726 5.2905583 -7.8287163 1.2398049 5.394947 0.15397334 -7.668598 -0.31995618 -1.0941412 0.7605957 7.7321634 3.531328 4.486575 -3.3021336 -6.8459716 0.25101766 -1.5529567 -7.38456 6.1151323 -6.9449296 11.123612 3.512653 -5.1670294 -0.50945485 -2.37082 4.5115275 3.0460908 -0.54217166 2.0757685 -5.0460973 9.252216 4.0779634 -8.6345005 -11.75046 8.076648 -0.2999074 -5.830365 -0.29281157 5.3243623 0.7164933 -4.9754963 0.51551116 4.290492 6.0572233 10.360125 7.475248 -1.0152924 -2.484401 -8.705896 1.7042087 2.5913427 2.5454264 2.3510814 -1.4293082 -5.0981464 -7.230289 1.8287338 4.9575744 -0.6194253 -2.924218 4.012306 3.5079587 6.431662 5.9956646 -1.6145885 3.5102606 0.8887291 -1.7587197 2.9145958 2.683583 -6.3550243 1.0701561 3.1022642 -1.3325167 1.7212296 -3.049122 -5.6350207 1.2240121 -10.165985 0.7680436 -0.16044457 -3.2660692 -6.687092 3.9326668 -1.9198389 5.381855 -5.8350825 -2.6417725 2.758066 2.3182013 4.7272115 -1.0543036 2.2722864 1.370756 4.5125604 0.87584543 -2.0666134 -1.1798421 1.0395381 -4.9969645 -0.20560075 0.9247141 -4.453372 4.7896442 5.704889 3.7142127 -0.43135178 6.510922 -2.3774962 2.81519 5.600703 -7.8554296 2.261071 -3.637723 1.9779359 -5.2720766 -1.4125786 0.302868 1.0749289 1.3102576 1.5450419 4.82 6.7812986 0.7352884 -3.445552 0.8665808 3.1940591 5.836715 8.280835 -2.8794088 3.311425 3.2704358 -1.6675832 -0.7508501 -3.3638067 -5.8110676 -4.526559 1.8663212 8.198403 -1.8851058 2.272467 0.21896699 4.131082 -2.0042205 9.724178 0.6371601 4.67696 -3.7043967 -0.71537215 -6.902268 1.7292967 0.30436936 5.288422 4.1649313	L-tyrosiniumyl-L-arginine(1+) is conjugate acid of L-tyrosyl-L-arginine arising from deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus; major species at pH 7.3. It is a conjugate acid of a Tyr-Arg.
8189	-0.25307858 1.6058666 0.13625127 -2.8246713 1.415994 1.6863976 -1.427458 -0.7567464 -0.3943277 0.6080796 2.4372284 -2.2871583 -1.6530888 2.9786372 -0.24756955 -1.6951846 0.565378 0.73111236 -4.753526 2.0749068 -1.9712038 -1.2592984 -1.1640536 -4.6208363 -3.6582541 1.0491347 -0.7901994 6.968938 -2.5142963 -0.96417964 1.0441482 -0.007833395 -0.66120505 3.8099442 3.6036086 1.1516027 -1.1926726 8.136048 -3.4020023 -1.6369727 -1.7869415 -0.81739855 -1.1571348 -2.7253764 -2.2946486 -2.2823555 1.2787733 -1.8701992 1.1228564 4.0118723 3.265166 -2.3257723 1.8364253 -0.6565437 0.51783407 -1.1108847 0.30453798 -1.1943569 -1.1215214 -3.2730036 -1.4776931 -2.7459304 0.70280814 5.0232787 2.4128566 -0.7031715 0.78545976 -4.2055783 1.9283657 2.017889 -0.3142871 0.81314087 -1.0882368 2.6368384 -1.7321416 1.924453 -2.8795707 5.383368 0.04931683 1.6705652 -3.30867 -1.5531015 -0.5547749 -1.4513574 -0.022481292 -1.410396 -0.7506087 2.3116765 10.308251 -1.1907899 -2.5567946 1.5597502 2.1224313 -0.39280087 -1.1875389 -0.61823237 1.2672949 -2.3444147 4.0023375 2.8512564 2.810299 0.70977294 -0.9535024 -2.5402534 -3.1277792 2.0312388 2.6479785 -4.516214 -0.084969714 7.6280546 -4.6482863 0.3830068 -5.8986263 1.6185429 2.7560349 0.051687792 -0.23379458 0.5994362 -0.3477955 3.574876 4.178324 0.8914002 -4.1348443 0.2532339 1.5197107 -10.335796 7.6039376 1.7367676 -1.0563173 4.4617624 5.955092 -4.8235693 -2.5863287 6.427144 3.2624016 3.366171 0.29941583 2.2874944 6.5024486 2.5317664 -4.338206 2.2403228 -2.3262239 -0.3118291 4.553475 -7.078307 -2.0020413 6.6366787 -4.130753 1.8000284 2.0983257 2.4892063 0.16799684 0.42575043 -3.2650874 3.9801977 3.536008 4.9544997 6.9945645 -1.9523845 -5.78542 -1.7459639 -4.484207 -2.0935378 5.3894997 -1.1565908 4.2209606 3.7685165 -4.5161133 4.4676633 6.664618 4.3302865 1.4090351 -2.3068922 -0.72111624 -2.7601566 6.4374323 3.1422832 -3.9983885 -5.3403244 -0.6454083 1.0401504 -1.8888719 -1.6035678 1.9179094 1.7007061 -0.3549163 2.632561 0.7167046 1.6844014 0.8125497 3.6506498 -0.25025213 0.623685 0.16892093 -1.5601361 -1.0026245 1.4577446 1.6147174 1.6456604 -4.7764945 0.96784574 1.0140446 3.5636675 1.7617552 -1.4947023 -2.308052 1.5459492 -2.7113962 2.7655458 -4.0909443 -3.9535143 -0.250544 -4.949096 -0.79209733 1.8350965 -2.3402562 2.5906622 1.7575104 1.5388973 1.4911084 1.4012969 -2.442442 1.4022453 -6.593233 -1.4873903 0.01261279 0.17720947 0.067133486 -0.19850132 0.8797854 2.4834557 -2.15607 -3.125024 0.041449703 1.5085968 4.401008 0.7537862 -3.2396817 0.69483435 3.564465 1.7095479 1.7757164 -2.2473567 2.327582 -0.52472246 2.3702765 -0.7723166 -0.5679678 1.3238884 -0.21759161 -0.23145409 4.4890046 -1.1947274 -0.963812 -0.63518614 0.5895676 -5.4806247 -0.13033824 -1.4388739 0.5882244 -1.7836952 -0.49017346 -2.1220636 6.8520956 -1.0186194 -1.501477 -0.24563028 -1.0723312 -2.0926075 -1.5623327 -1.7956455 3.526697 -1.2519429 5.698848 4.031338 -1.4544505 -5.6206765 1.5234485 0.6615325 -1.064171 -2.327579 -4.3615294 -1.6644568 5.08401 -0.12620838 2.3241544 -1.0208337 2.193425 0.6463115 -0.037064843 1.4929394 4.9041085 -1.6367832 5.378576 -3.6149225 -1.527278 1.1757371 0.7897987 3.9877877	Triglyme is a polyether that consists of dodecane in which the carbon atoms at positions 2, 5, 8 and 11 are replaced by oxygen atoms. It has a role as a solvent.
165000	-5.1243496 9.261564 3.3768034 -2.4882088 0.91608936 -24.555613 -4.434976 2.0509403 10.314964 3.5106227 6.442033 -13.225783 -8.247567 18.216623 11.1781 -2.419213 8.944359 -6.2456794 -31.975054 14.4313345 -8.442482 -16.62727 -7.6001263 -10.170977 -6.194972 2.2417302 -0.8286456 11.307241 -1.0289947 -6.665722 1.5801926 -0.79306144 7.673438 10.300492 14.815742 4.517999 -4.0816894 9.951274 3.6087344 -2.4352274 -10.955774 3.4893205 -3.2184668 -6.0030813 1.3436673 -1.6620584 7.8364377 1.336379 2.1672988 23.503262 11.410816 -2.2505894 10.081673 4.084886 10.316347 2.4111166 -9.141253 3.1709607 -5.2279634 -2.0568798 -1.3246349 -8.376134 -2.5769763 4.3490644 -4.5771284 -1.2559268 3.7980158 5.0095487 -3.7542467 -2.3840818 4.9210534 2.62404 -6.433101 4.768545 -2.0819597 -8.929749 -19.196507 20.675997 6.7887435 8.775285 -4.594287 -11.100028 -2.8092115 1.7582952 5.18633 -1.7351078 7.258517 -0.19784439 15.552232 -8.235054 -2.357241 -8.818329 -1.5851166 0.53465176 2.72006 -3.8090594 8.148996 3.781039 -4.5754285 -1.694734 6.301848 -7.683326 -17.556942 -2.3448954 13.233639 5.448163 -0.5441468 -1.4360836 4.9541693 1.6746237 -10.058762 3.2795563 1.9474554 -3.0265806 20.275396 -11.779849 -3.661962 1.8785838 11.806449 13.156746 13.312978 2.4824307 -15.815575 -5.859567 12.141862 -22.257673 16.27182 12.134823 -15.580133 7.4707203 1.1117399 4.4315934 -16.409174 10.992775 28.70856 10.823934 3.1965024 -7.652933 15.193356 18.620186 -11.062911 -1.9107362 2.1806865 7.906212 28.797512 -11.961943 -8.697366 12.634914 -15.890907 2.9774554 17.976036 -0.9943497 -21.812067 5.0732203 -4.7281504 8.922734 20.440563 8.020047 14.5559225 -11.748326 -15.279517 1.7544893 -8.927305 -3.8453128 15.138648 -4.415441 33.046665 9.26312 -7.9171014 -3.6568387 6.229004 10.27715 13.229145 -6.152666 0.47129896 0.37526017 14.461667 9.950869 -6.1161637 3.3163667 -5.5496235 -0.7503749 -17.042946 -3.5162358 4.5252347 -5.212653 -2.0516834 -3.1891165 1.5228871 -0.3840096 10.567667 2.3847294 2.7514858 6.6454453 -7.1534 5.6320796 4.662574 -0.9516995 -0.58035463 -1.2461745 3.2920723 -8.78955 7.0601144 12.623584 3.2020288 -0.75170463 -5.637934 -1.9175888 3.9959655 8.135826 0.040831715 5.106972 -6.306124 -2.455649 0.22012493 7.3579974 -2.6594825 6.0009794 3.4079998 -9.765879 0.20517775 -10.697947 -5.826718 5.098867 -8.290286 -9.740867 0.65093195 -2.0138605 6.8032675 -3.493376 3.5897079 10.980489 6.476601 -0.64912885 -7.496194 -1.0682124 7.639236 1.3550142 -10.478941 -6.7737675 -2.871963 -10.035586 -6.9555125 -0.659656 9.559627 0.13025165 5.0173583 -6.409519 -5.080761 0.5641145 4.247322 9.518975 -0.75537133 4.9521666 2.6641603 6.8597636 2.4420984 -17.589802 -4.6454825 -4.124213 -6.7190914 -9.519084 -2.5779376 5.5421286 -6.7206984 -4.000707 4.9841704 3.4229965 7.4236097 4.2935386 4.4520907 -1.834749 -0.6297112 11.606983 22.786879 11.190499 4.037164 -0.8103844 8.262595 3.7242048 -7.185784 -10.842947 -3.5547495 6.0286818 14.291514 -11.479826 -1.6854788 -4.660861 17.825788 5.5043736 2.344932 -2.8570216 21.345524 -3.7717562 7.3389173 -14.699406 0.6928257 -5.822459 8.343971 7.384272	Cyanin betaine is an oxonium betaine that is the conjugate base of cyanin, arising from regioselective deprotonation of the 7-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanin.
5459811	0.37294447 1.5630007 -2.7539575 -9.825386 -5.796813 -1.34692 -4.3856945 5.1111794 -3.492381 9.673338 7.724496 -6.5097203 5.6064544 3.9874606 4.526556 -9.288951 6.754323 0.5582479 -15.245258 -8.495015 1.9764923 -8.896343 -5.5268164 -9.485165 -4.997932 0.45004502 3.5327911 20.455338 -5.2982373 -9.465447 -0.98339814 -1.3614001 1.9700909 3.0707636 12.185262 5.1115727 -1.8608522 6.355083 -0.5750339 -1.1355854 6.8204 -2.9644675 1.9897513 -9.864319 -9.79584 3.331805 -1.2399931 2.8546646 -0.055204473 7.3988395 7.329095 -5.082273 11.200705 9.993174 5.5941715 -1.3003176 -4.174848 -2.1579275 -0.9861145 -7.7348933 8.018165 -8.239806 0.8159259 14.425838 -5.122534 2.5386422 4.941738 -2.4430587 9.217815 -1.3837692 4.113665 3.6794977 -14.033673 2.1502116 -1.9201176 0.59734845 -6.186601 4.9911523 5.2749686 -4.7724657 -7.135698 1.0556126 -3.4289274 6.762658 2.8080688 -0.20844594 1.8780206 -4.3943243 8.818619 -3.5128355 -0.5314934 4.2793756 11.165651 0.3916759 0.27510017 0.6516193 6.1272984 2.0167792 3.9273248 -2.7651334 3.4271553 -3.5228727 -8.688722 -4.2969213 -4.2008753 7.5263095 -1.2043983 -2.9330173 6.4001074 5.897075 -4.6298876 4.4742985 -13.163228 -3.4127333 -2.3353102 -5.512229 -4.8596334 3.9218602 6.7086782 16.217875 10.3845625 2.6814437 11.180607 5.091943 3.1134396 -19.96992 11.14227 10.094787 -2.9813771 11.744704 7.2580047 -2.8708625 -11.214327 8.045395 11.956844 -2.4415908 -1.236088 5.602517 22.062828 11.91662 -9.232542 -0.6853036 -2.6012228 8.436219 6.4910107 -27.47033 -4.858934 4.1203823 -16.829311 0.8746218 -8.272089 -1.2243404 -18.38107 8.416168 5.5375357 -3.2452092 7.0694017 14.36755 19.913206 -8.774868 -17.508873 4.7615986 -2.6289454 -12.348479 2.5083225 0.70354307 3.1256297 13.31657 -10.13637 2.9756207 5.733763 13.355051 -1.9852276 5.286148 -8.675518 -4.3214397 12.518924 12.070301 -7.086606 -7.816609 -0.8047948 1.001079 -10.245072 -1.055953 10.215185 4.6296463 -7.743693 2.1889162 1.8654969 3.7111967 1.0071299 15.406694 3.8396158 -4.1784725 4.0075808 1.2973559 9.481034 1.6831853 4.075266 6.500932 -0.9598575 1.6467313 5.2699695 8.06024 -2.4161382 -3.7422042 4.592302 -4.983226 3.2661893 0.23998418 -7.7501054 4.312353 0.26660776 -14.023615 5.6887913 -3.4001203 3.7488947 -1.9124036 8.707443 -2.1507006 0.8345133 9.781844 -9.206687 5.840352 -15.558827 6.9336543 -4.717688 3.7072403 -0.33922297 5.2059817 1.8603699 2.6098325 -4.5286264 -7.7332654 4.125118 1.160995 5.921187 -6.322911 -7.0057116 -12.121146 -2.153844 5.687856 -1.4751618 -3.3870368 -3.551715 4.081396 0.1086016 0.54541373 -5.9057655 8.792185 4.121573 -1.0328851 -0.7075341 2.3367627 2.6671963 -2.6225033 7.5399137 -6.81211 -4.4394054 -4.290328 -3.177573 -12.100334 -5.853667 1.3221903 0.41619182 7.958471 4.3757477 3.5678103 6.3446627 -3.3845353 -5.5054617 -4.890605 4.0297017 5.61859 1.2475725 8.685789 -0.9607059 3.1748424 4.8405323 -0.8754279 -14.706606 11.951774 -6.4204693 -1.4277728 7.9668226 -1.8057002 -4.5865335 -1.4216503 15.093382 10.905974 11.2258835 3.8337815 9.433349 3.3645525 -1.8922145 -10.0162115 4.2788763 4.5568075 3.1329374 3.9645355	(S)-2,3-epoxysqualene is a 2,3-epoxysqualene in which the chiral centre has S configuration. It is converted into lanosterol by lanosterol synthase (EC 5.4.99.7) in a key rate-limiting step in the biosynthesis of chloesterol, steroid hormones, and vitamin D. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a squalene.
25093353	-1.1825035 4.1160383 -3.3826768 -3.3718216 1.6578681 -5.2647624 -7.863404 1.4665996 -4.163225 3.2563474 7.738139 -4.0137396 -2.0398223 5.9783893 -0.2669502 -0.50507313 6.6239357 -2.7979531 -9.05418 7.4482174 -11.738834 -1.1937424 -1.4275548 -6.99461 -2.834554 -1.9354644 2.0377824 8.416346 -1.94411 -3.0470517 -2.1546392 2.2741172 2.3090296 8.402399 0.21756843 3.4172378 5.4776363 3.3477874 -1.1010947 -1.1899477 -5.0281663 1.562937 3.3517282 -0.5803775 -4.8203087 -3.3231657 8.06458 -5.950922 -2.3218033 2.9667206 6.7582283 4.760767 5.466969 -0.039417077 -1.3043735 4.187949 -0.87805706 -0.9707378 -5.7052674 -3.360255 6.7358193 0.104133494 0.72186446 1.2625365 -3.8423262 3.9030817 2.7327514 0.07160795 2.6058893 2.5802588 -1.6746352 3.187232 -2.833419 0.77606195 -4.2565966 -3.805225 -2.94047 6.3741536 9.195425 5.1839094 0.82837415 -4.832136 -2.1564765 3.1429818 3.6404803 -6.7017493 0.048270844 1.0022244 12.187737 -1.9295532 -5.0665274 -8.382996 -2.1929195 4.4604597 -1.6220571 3.9603775 3.79262 -3.2921553 -5.929602 4.200969 0.34838235 -3.1653337 -4.6049776 -0.39620206 0.96020573 2.6831934 -3.290534 -2.7802143 -1.3947927 7.756857 -9.007416 -1.9162126 0.4318808 -1.5621972 2.347448 -5.0879703 -1.4567076 3.558564 1.0352268 5.8088965 3.2189615 -4.6249104 -5.2175813 -3.3674684 6.2074685 -6.730466 11.265185 6.7835646 -0.20471151 6.121295 6.1850896 -1.6920729 -11.787102 8.823408 6.6122255 2.9429243 1.199545 -4.521287 3.0965168 3.9410033 -1.9273747 0.3270492 3.1292157 5.702082 10.022968 -8.158051 -6.518053 8.790778 -5.571492 1.3378633 4.3834095 -6.436453 -1.8923645 3.3529716 -0.8257594 -3.2854366 4.708572 2.5892684 2.9976866 -4.1619515 -3.3399563 -2.9522834 -9.126106 -0.20792186 -2.001353 -6.9262257 12.991243 2.5521555 -5.895396 -4.736236 -1.5007825 -1.1260141 8.79672 -0.71467745 5.3158064 -5.1741047 6.659367 3.7253654 -5.58388 2.0444841 8.38404 4.332772 -3.0239148 0.8683163 6.130856 2.505442 -5.016429 2.2260242 1.3718109 3.5771747 12.522405 0.99094546 4.1013756 -5.4756675 -2.1724505 -2.8595033 3.8660216 -0.6759684 -1.2279989 3.139313 2.1158433 -6.290555 3.2561677 4.549913 0.6021665 5.390355 -0.7616818 -1.5159225 4.4416704 6.4842954 -2.993862 4.096123 0.21670488 4.798237 8.005581 3.974206 -3.7954223 0.16472785 -6.8658023 0.270048 5.976089 -6.9562664 -9.121533 -6.023773 -4.188199 -2.7851226 2.5143945 -0.7311555 1.8969704 2.041731 0.06662384 10.305437 2.3145244 -2.7975018 -0.7617255 4.2468686 -2.3324018 3.5495265 0.5542902 -2.6049745 0.8571123 -3.5112457 -3.5076299 2.952717 -3.8081706 -0.9751414 7.0623913 1.6820036 -7.91809 0.07347669 3.4175406 8.08929 10.162311 0.30337888 -10.237122 2.8980007 4.625124 -5.93367 1.9854614 -5.1220584 -2.620655 -0.10243729 -3.5200477 2.6423483 -6.201121 -4.722654 -0.71663713 2.1636462 3.7340634 3.419096 2.146691 -2.1994786 2.9360003 6.6719575 15.103713 -7.090754 -1.1369298 0.47023928 -0.56472546 -2.7384772 -11.8554325 -4.4931707 -7.283788 7.133775 5.6729436 -4.351068 -0.15761927 -4.7296743 3.6679819 1.1957201 7.0909157 -2.1245866 10.36608 -3.8941045 2.04716 -9.592293 -0.58336157 5.01372 2.8582995 5.219335	N-[1-(methanesulfonyl)piperidin-4-yl]-N'-[4-(trifluoromethoxy)phenyl]urea is a phenylurea that is urea substituted by 1-(methylsulfonyl)piperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor.
91850668	-3.6417415 8.872155 5.427512 -0.71228373 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.055158 -2.343244 4.1032004 11.104006 21.169403 0.19313943 -6.79157 12.531483 3.3900175 0.27957863 -14.058364 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483078 8.889222 -3.8604295 12.765242 1.8578576 18.888319 0.13692938 -4.987327 12.330558 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320818 5.235711 0.20912445 -8.515176 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918538 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029601 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.6991653 -4.364279 19.973495 17.067009 -10.59051 0.043942742 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.114836 -12.43861 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594612 -0.10320934 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272086 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.7911217 -12.452092 0.31195474 1.35331 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.6017227 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.9847477 12.499077 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471718 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.9119062 12.634853 -2.559824 1.4023806 1.0362087 1.3544112 1.3557961 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.491458 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-GlcpNAc-(1->3)-beta-D-Manp-(1->4)-beta-D-Glcp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-mannopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
129626675	1.6907984 16.763035 -0.19918005 -0.26466963 1.2964836 -20.663048 -3.724863 7.6585646 5.530533 5.6433268 8.970978 -11.068996 -4.828489 11.535977 2.0667176 -2.7901604 3.997685 -1.0083481 -24.917511 10.544602 -10.175617 -10.876037 -10.458561 -5.231872 -10.679955 3.1137576 -0.7288113 9.479197 -3.3357518 -10.11741 0.39879525 -0.85075575 1.1248446 8.610669 15.130168 4.1528597 1.1596894 7.465523 -1.6246171 -2.9132457 -7.2949386 3.9458237 -3.7073283 -4.5676246 -10.736282 1.3829991 4.0972395 2.538764 -1.7959567 7.9348474 12.719617 -0.6721876 6.3394594 4.75723 10.58165 -2.068089 -2.2690241 0.23790672 -7.751934 -6.413689 3.311443 -7.9911523 7.5431213 9.283338 -5.7810154 0.15340742 4.7698913 2.6025589 2.7521818 -1.4611311 3.8224132 6.9136257 -12.259739 5.497297 -2.145449 1.1748743 -12.742951 10.056097 2.56472 6.0498686 -5.29316 -8.722326 0.11943269 3.1772192 -0.6978147 -3.82792 10.230503 5.555444 10.689521 -5.902718 -2.6596751 -5.9972806 3.604493 0.9009963 -3.4992967 2.2879484 8.0143585 -1.6562879 1.0844141 -0.44262934 7.128878 3.2876492 -12.098301 -3.8654761 3.4343548 -2.7529018 1.6043453 2.2324224 3.1305525 8.3203 -9.209207 -4.6497173 -5.491453 -2.1439672 13.243073 -3.1331263 -4.3121376 1.3243196 10.218894 7.3951035 10.442574 1.0291302 -17.870192 -0.4382835 7.520947 -12.570826 17.787157 12.769928 -5.6615877 10.839276 5.4348135 5.127224 -11.986894 9.935115 20.500662 -1.2595751 6.601168 0.19647887 14.909893 9.635299 -0.6566122 -2.8014412 1.6861994 7.6543813 20.007149 -9.047722 -3.5263894 16.962849 -11.84129 2.099623 11.602599 0.50981265 -18.518618 0.8505875 -1.1664226 6.87304 14.126566 12.493777 13.986782 -7.6246066 -9.26071 0.05042684 -13.390423 -4.7235823 5.5847473 -5.6355004 24.096043 4.2530575 -6.789361 -0.65069723 5.530874 8.475176 9.001618 -6.0786734 -2.4805217 -1.5773659 16.357286 6.3854337 1.9236414 -1.1858509 -5.3515077 -0.6126009 -8.362496 -1.6248723 7.455114 -1.1135429 2.3242917 -5.200247 4.5245 -2.8767416 10.053928 6.367109 3.799075 -1.6569394 -1.9098351 7.6311154 3.0809975 -2.2525094 -4.061461 -1.6711873 -4.3293204 -4.441767 7.1914907 8.977469 9.070171 3.68938 -1.1042767 -3.7895281 7.5747213 6.321079 5.1032553 1.1082313 -2.10092 4.3961678 -3.5297344 7.1376204 0.033086583 5.733032 8.205722 -5.467869 -4.422132 -9.910096 -2.7706568 4.794295 -8.376637 -6.8009944 -7.566791 -1.2476331 0.17716071 0.79190224 1.9269116 7.241082 -0.3253709 1.8931895 -1.3621721 -3.9681466 9.909803 -1.8693447 -6.7981763 -6.6514845 0.971179 -4.6527133 -2.05156 -3.6206894 9.624578 0.1362703 -1.9299572 -5.5131154 -0.8830275 1.3060786 7.1848264 5.5926056 3.0694299 5.486224 2.6244009 6.5685716 0.12808123 -12.535463 -5.5769906 1.8688719 -1.2496601 -3.708145 -1.9552824 -0.27060866 3.0323477 -2.8966439 5.6954303 1.756553 4.890601 -2.4247017 1.8221722 3.10312 1.4363548 -5.540214 16.305906 12.408117 1.3885896 -9.955639 2.64754 4.136361 3.0641205 -5.980156 -4.08699 2.3145561 9.85726 -8.200475 -2.313516 -5.0471935 7.4350824 0.73594373 3.306425 -5.673483 14.052794 -8.365651 1.5286558 -9.14296 -6.7600565 1.7035366 4.2182674 5.1907787	CDP-D-ribose is a CDP-sugar having aldehydo-D-ribose as the sugar component with the CDP moiety attached at position 5. It derives from an aldehydo-D-ribose. It is a conjugate acid of a CDP-D-ribose(2-).
6957671	-1.5565418 4.686081 -2.6293724 -4.6591625 4.33612 -4.825282 -8.849614 3.5638876 -4.6226926 2.8490782 8.6151905 -7.521391 2.1147585 7.4712195 5.151098 -2.3920646 3.3365352 1.4680624 -11.319216 5.204315 -6.6956215 -3.6772184 -0.7036386 -7.3461747 1.2691698 0.64943266 -1.4687701 8.419755 -2.703902 -5.944296 0.14142694 -3.6519597 2.6339545 5.309744 1.6296597 5.5838866 2.5338385 6.3807354 0.47504455 -1.3216901 -3.8796144 -0.5404438 1.6305268 -5.9938297 -1.7628076 -3.2953427 9.133848 -5.3441725 -0.08892745 6.347913 7.00622 -0.31206876 7.1581235 4.3634186 -0.6663064 -1.5265951 -4.0954237 -3.7509296 -6.883498 -0.5198689 -0.33157456 -0.6426479 -0.23116812 4.059759 0.04555905 1.3076729 -0.33413953 0.1044514 -2.7687547 4.72335 0.34037387 -0.16506457 -2.4129384 0.6470359 -2.8856494 0.5200805 -2.9349802 6.4204025 9.000377 8.601874 2.9974685 -2.1229763 1.230676 1.4679308 -2.6886144 -1.1940495 1.3663913 -1.635111 10.009154 -2.6357615 -2.4409745 -4.755834 -0.19298309 0.5059658 1.9477044 3.069274 -0.8246835 1.4690881 -5.486826 1.4095197 -1.4411085 -4.440081 -7.5157266 -1.3932321 1.8972967 1.5173059 1.5657064 -5.139362 0.6770264 4.2933207 -5.4522595 -4.666315 -5.8764195 -3.4152684 6.7933955 -3.6706514 4.9894285 3.4153345 0.6819908 7.7659736 5.2775407 -3.8172493 -5.832895 -0.7766002 10.205006 -7.660548 8.287238 4.71018 0.007895589 3.7996538 7.9659534 -1.6564834 -9.604717 4.3432837 8.3907995 4.7242146 -1.4300778 -4.825285 4.2608585 6.4496207 -3.185129 -1.4436738 -0.6461864 2.1280737 7.8236885 -8.573511 -2.5640812 3.414655 -9.463842 1.9088029 8.9963 -4.1601167 -13.687214 1.6950662 -2.2096133 -1.892391 5.1051693 0.4081391 1.5764806 -7.232203 -1.779132 -1.6955163 -7.6722603 -3.508918 8.358046 -3.637477 10.621029 6.2359 -4.7638955 -2.8570502 -0.4584601 -0.43909323 7.8209486 -1.4885504 3.8487074 -4.5757427 4.0715685 -0.37927788 -6.5862885 -0.34028977 7.3189435 0.762306 -3.7216957 -2.7943857 5.4350553 -1.0411015 -8.084673 4.9392667 -2.144152 1.2119563 9.210195 -1.1827817 -3.4366124 0.27432045 -4.721195 -2.4262307 1.9567441 -1.9515902 -0.41275963 -1.4791416 3.26264 -12.133234 3.3416493 3.0426617 -1.1268678 1.8520873 -1.0229731 -1.5629821 6.520539 3.053166 -4.787499 9.3313675 5.269863 1.2315106 5.307108 2.5856445 -3.709496 2.7036366 -2.5997574 -3.3349736 4.1198354 -10.371066 -8.718404 -2.3110108 -8.752521 1.0335058 7.1132555 -6.259901 3.5916696 -4.3116407 2.019418 9.029907 3.1617904 -4.7229548 -2.1208608 2.1615953 1.0966108 0.30012217 1.2569993 1.1591463 2.4082963 -6.0433283 -1.7903047 0.21589701 -1.1120398 -1.888448 6.164025 0.68204695 -5.720213 2.7961347 3.61062 6.856214 6.9223976 -1.3216642 -5.617838 -2.001582 5.2550507 -4.51952 0.5176057 -8.353312 0.72118205 -2.0006256 -7.280773 3.2117352 -6.5321474 0.007165447 -2.1415005 1.0881683 3.6100838 5.471578 3.9472756 -4.6229043 2.9749599 9.49649 12.403374 -7.188947 3.9727125 6.4486175 1.5980302 -1.4395115 -8.723438 -9.063888 -5.231533 8.0252285 5.732493 -1.922052 5.4387817 -2.6602726 5.131378 -2.1425138 2.5844269 3.1515286 6.9470196 -5.3391986 3.8892806 -5.0525093 2.0925457 3.5850887 0.66364163 3.805833	Amodiaquine(1+) is an organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amodiaquine.
70678867	-4.400098 11.461738 4.502319 -3.3759096 -3.8749275 -26.782354 2.4836588 -0.7121464 13.421598 6.1879644 2.2261622 -7.124026 -10.75977 4.931219 4.4815016 -0.94042087 7.729954 -10.743713 -30.794867 15.751745 -8.3856125 -24.71791 -15.98542 -8.152366 -9.748715 4.2030463 6.848529 10.017298 1.7125597 -10.992349 4.5365753 -6.87953 2.4660425 13.375702 20.471651 3.5382032 -7.210526 14.49335 1.6044911 1.621573 -14.677902 8.3183775 1.4615848 -0.08930278 -6.2493863 0.07407327 -1.1941559 10.355162 -6.0010624 26.215118 12.594499 -3.2677963 13.15209 5.2284303 18.412619 2.077527 -2.420367 17.00535 -4.1352615 -4.1039724 9.705499 -11.212609 4.4099054 12.027094 -10.4740715 -0.3284247 10.240304 4.818776 -0.30158257 -8.82525 1.8969436 6.783438 -17.322319 3.5673501 -0.3508125 -6.8592324 -21.076328 13.80108 1.670171 4.97017 -15.194669 -11.78238 -6.959423 5.635913 9.140216 -7.0616083 11.433352 4.55109 13.702843 -2.2515743 -1.3785623 -1.184134 -0.28816667 8.269245 -2.9077816 0.8155131 12.370337 2.2452886 -3.688426 -5.929558 14.359794 -2.301598 -19.532055 -4.3167753 10.892308 2.3410656 -6.092967 3.4489298 1.5216161 9.645271 -10.440762 4.6072454 1.6134505 -1.7841194 20.028374 -12.689319 -6.2008343 9.35569 13.88191 11.069155 9.190821 4.808149 -15.441914 -5.459901 11.240901 -22.745186 20.808174 15.440242 -15.638178 11.888595 0.62603384 10.04891 -22.099943 21.790142 29.44109 2.2324011 4.1005673 -3.7281158 27.77735 17.354237 -8.849413 -1.7136602 3.2937899 8.509381 28.286985 -16.203074 -10.09271 21.829592 -14.306556 1.701582 6.8685513 7.2319536 -16.768686 6.5182 4.4429383 6.5170603 25.544666 14.704695 26.206545 -7.166344 -24.946724 -1.15588 -13.438518 -1.9768246 5.500587 -4.735781 35.92964 9.601387 -16.764275 1.2468169 9.787779 14.786118 13.251567 -3.3445907 -5.563013 1.4877968 24.32365 22.010183 -6.262166 -4.054319 -12.502045 -0.113326915 -15.656942 4.443002 3.2960584 -1.6816318 1.4899874 -7.6771617 6.9058905 0.38525715 12.181685 8.655897 5.637899 5.1966276 2.812039 10.251909 7.280018 3.1063457 4.3930006 1.7066177 -0.9435902 0.0077595543 7.9640307 16.782337 7.3724136 -1.7978607 1.0551438 -1.2778039 1.4638453 9.564297 6.6213284 -2.7221482 -8.505409 -2.7417061 -3.4149103 11.183441 -5.7956777 -1.8505653 9.326351 -5.5307665 -0.7445675 2.185338 -4.197355 15.227934 -10.550423 -10.609281 -12.185983 8.499218 1.4807414 9.443361 0.9402073 4.178836 1.1333144 0.45944813 0.12115318 0.055312976 11.81045 0.41583037 -19.929676 -11.882279 -1.8755966 -0.21131948 -1.8782089 -3.741835 12.001671 0.5147431 0.2408867 -7.8561506 -5.996046 -1.6595358 8.261159 5.358246 -7.4959645 9.383131 6.4022827 9.06168 2.4841142 -17.075327 -7.02201 4.7324715 -8.076656 -9.687209 2.9055898 -1.2467628 2.4013255 -4.1816087 9.999537 7.1103396 15.23312 -6.141471 2.4360604 2.1185286 -0.53317595 2.6364055 20.166454 18.827772 -4.15841 -8.97007 8.033553 8.485762 -1.9489801 -0.31767428 4.5986876 1.565222 13.690329 -11.609237 -8.429249 -2.7435791 16.043425 3.4950178 11.28945 -12.999857 26.225914 -5.39509 2.7149642 -24.732498 -4.7057066 -5.5381374 12.832899 8.026333	Beta-D-Galp-(1->3)-[beta-Neup5Ac-(2->6)]-alpha-D-GalpNAc is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and a beta-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
23392	-1.035472 3.3885863 -1.1246078 -1.1237472 1.3631016 -1.6157367 -4.526749 0.776973 -2.5032246 1.2781521 2.2733088 -1.7597728 -0.080427304 1.8350453 1.500765 -0.32918727 0.23382536 0.57165515 -4.2241464 2.0935652 -2.473044 -0.37139472 -1.3281124 -1.668563 -0.956522 0.2493529 -1.7226251 2.2287297 0.41285563 -2.409402 -0.39072883 -0.5798846 1.5594915 1.2208201 0.062926225 1.5262476 1.9178149 1.5949991 0.43267703 -0.44588816 -2.0696316 0.036465123 0.80007786 -1.010463 -1.8829547 -1.4741657 2.913194 -2.4879622 -0.85582435 0.58274734 2.2389503 0.007399425 2.102971 0.8591016 -0.0932177 0.16397056 -0.9099277 -1.7380244 -3.3696978 -0.30390102 -0.26500702 -0.40737358 1.602726 1.5798903 -0.5518872 0.8625736 -0.66458464 0.3135563 -0.9441828 1.51138 -0.7652719 2.4174666 -1.5032364 -0.36035 -0.8536786 0.62353504 -0.48124927 1.9507382 1.9756579 2.9076903 1.1454083 -0.2762553 1.3721157 0.5036489 -1.7430704 -0.8807166 1.8984914 -0.7121422 3.3496606 -0.046998635 -0.8206625 -2.5297158 -0.09535399 0.1838094 -0.76041526 1.1319122 -1.8798943 0.6319471 -2.084801 -0.36522603 -0.82929695 -0.84797937 -2.1214964 -1.7717844 1.4141011 0.22484149 0.8670243 -1.2879362 0.14036246 1.5666853 -0.44776663 -2.8870435 -2.0320327 -1.6488552 2.1136954 -1.6508126 1.9240682 1.6125503 -0.10785101 1.5253096 0.75964105 -1.5035478 -2.7455497 -0.08720195 3.1431143 -2.2508006 2.737926 1.5345063 1.408001 0.74342144 2.7222984 -0.34306782 -3.0241032 2.2943091 2.7095373 1.543318 -0.69232965 -2.5932617 0.9741882 1.3473376 -0.12741478 0.4924925 0.3677259 1.2486427 2.6678188 -3.7159956 -0.7193713 1.0316774 -3.6634572 0.628625 3.6232162 -1.9146574 -3.922454 0.27272516 -0.60345143 -0.6790931 2.2041104 -0.3942554 0.2720748 -2.7066374 -0.08151704 -0.6573702 -3.0796337 -1.1268889 1.3831877 -1.738836 4.9645767 1.412687 -0.725093 -1.1914089 -1.0732187 -2.1890259 3.3062177 -0.67965764 2.030231 -2.8654993 1.0993217 -1.1702704 -2.8160822 -0.95010775 3.4405434 0.03785477 -1.2040408 -1.1028844 2.941006 0.75189567 -2.9200666 2.062858 -1.460475 -0.23791 4.576259 -0.44248694 -1.2346103 -1.3855976 -2.2438648 -1.4863164 0.6644666 -0.70376587 -0.436967 -0.88094187 1.2658302 -4.4423785 1.140626 1.627251 0.54553956 0.6952078 0.46488485 -0.4019306 2.781916 1.7023342 -0.7141468 3.937669 2.4703615 1.1728613 2.4146671 0.87435114 -1.6722438 1.0236466 -0.9767055 -0.8965029 1.6630484 -5.3941183 -2.3774052 -1.4218822 -2.8986108 0.36144418 2.9316568 -2.373682 1.3367782 -1.9271779 -0.08398706 3.0552633 0.8667407 -0.8806702 -0.14383487 1.3667912 -0.5281316 0.2548741 0.5932302 0.8454416 -0.060136206 -2.3807101 -2.0117033 0.9987125 -0.2613975 -1.8382636 2.1022887 0.13809378 -2.5048983 0.15893996 1.1701357 2.2043521 2.2000964 -1.0322888 -2.0128846 -0.53271365 1.7354095 -1.7872245 -0.24020113 -2.2637174 -0.52206427 -0.44002283 -1.7496538 1.838176 -1.8224616 -1.2873749 -1.481291 0.2161996 0.30127576 1.9988744 0.1114527 -0.3475376 1.7485296 2.5244427 5.5030627 -2.8659854 1.447823 1.4601761 -1.2343909 -0.17101565 -2.3429508 -3.4131622 -1.4106933 2.5867746 1.607742 -0.6168375 2.2526953 -1.0067457 0.31054813 -1.5772749 1.2704868 1.4873253 1.325389 -1.9329468 1.4080415 -0.77004296 0.5949181 1.7539732 0.039112806 1.2043731	2-(chloromethyl)pyridine hydrochloride is a hydrochloride obtained by combining 2-(chloromethyl)pyridine with one molar equivalent of hydrochloric acid. It is a hydrochloride and a pyridinium salt. It contains a 2-(chloromethyl)pyridinium.
2786976	0.92239326 5.9138985 -3.6023183 -0.5029951 0.84084845 -5.4829836 -4.360179 4.1100225 2.0041208 1.2579226 5.8895316 -6.4475746 -2.2358332 11.696799 1.1948686 -2.0071294 6.4635344 -1.3183638 -12.571321 6.8751044 -6.216878 -5.9400816 -2.2518973 -2.5101395 -2.9831235 -0.1395362 0.33319125 5.4151316 0.050823376 -1.811028 -0.76789623 1.125159 4.542892 5.46238 1.9030854 3.8569252 4.380991 3.529128 -0.78130674 -3.1889448 -1.6335522 2.7487864 -0.91980636 -7.563336 -1.9611855 -1.2339717 5.623686 -4.2871594 2.719157 2.5394878 5.1797395 0.34304753 3.0471015 4.76107 0.027209982 0.681931 -2.0704772 -5.4981217 -4.0568447 -3.171446 0.61672866 -0.8757404 0.54830885 2.4626584 -0.7600302 0.83581114 1.4777052 2.560553 2.7547152 2.999322 0.88266844 0.629398 -2.5668716 0.39532343 -1.9278156 -2.1515918 -2.8711972 7.7375846 8.134798 4.572949 2.0850992 -4.313431 -0.049117014 -0.92359066 -0.20520553 -1.5557389 1.7632313 0.5185036 8.99894 -3.1822743 -4.813186 -5.3733077 1.2996289 -1.6804652 -0.32601345 2.0365937 5.074209 -0.8585438 -1.3133538 2.0757637 1.9062063 -4.472675 -5.3315635 -2.2803068 0.3587149 2.0861113 2.0834024 -1.2860487 2.817294 2.003686 -5.3318586 -0.1465656 -1.0310388 -0.4483948 4.495881 -4.3470416 -0.8628229 -0.77974105 2.0741744 4.763918 6.552252 -1.6125985 -8.703941 -2.0724442 4.2996397 -5.446279 7.6357074 4.6824512 -2.7816613 4.146374 5.325131 1.1734434 -9.028029 3.9596999 11.9064865 3.6193926 2.4327173 -2.6916685 3.7278771 7.6217504 -1.4584471 -0.49218684 -2.2522762 5.5619655 8.854909 -8.199322 -2.441367 4.4635744 -6.3598638 0.7131654 5.5130444 -1.8741812 -10.877017 1.9964494 -2.873738 1.2340693 8.153802 4.7154355 1.2841157 -6.151818 -1.7936057 0.25452912 -4.7933097 -3.100575 4.324814 -4.643467 8.927229 2.0445924 -3.5512147 -2.0665274 0.88718295 2.118443 8.716398 -2.6631541 2.537151 -3.502588 7.0302763 0.52873904 0.18037182 2.9787595 4.2430897 0.15949416 -4.237254 -2.7123308 5.178606 0.25921634 -4.5975246 2.3819122 2.2182486 0.71527123 6.201054 1.1877319 0.13388653 -2.9606586 -3.1500204 -1.8105597 2.122737 -2.3021421 -4.596731 -0.28421485 -0.72847074 -3.693734 2.5384717 2.2442017 -0.9112636 2.226042 -2.4621232 -1.6591552 5.6750746 3.4629276 -2.937335 5.6345606 1.0869769 2.1424584 4.5111694 1.3028212 -2.486909 5.3202534 -1.9311893 -1.549935 0.029187031 -6.5327396 -5.5625534 -1.0766561 -4.912754 -3.3479464 5.0347047 -1.6065993 2.5589623 -4.5973434 4.3598857 9.847486 1.9004571 -1.8161552 -3.6231465 0.13738406 0.18412149 1.7129114 0.39304033 -1.5626702 2.1761749 -4.3632 -4.60713 2.6385095 2.88835 -1.6709427 3.282664 1.737438 -3.4414625 -0.42009538 1.2040722 4.4472756 5.4333725 -0.9843939 -5.00713 0.016056366 2.3802204 -5.90424 3.023521 -5.272198 -1.3150424 -1.8977708 -2.3128161 4.942794 -5.2449403 -1.2569181 -0.17485295 -2.1314063 -0.8207151 1.2701383 4.797597 -0.36195162 2.5111864 3.4638004 10.511322 -0.96328825 2.171334 0.40410852 0.8550057 -1.1421736 -5.454573 -4.4768825 -6.2914762 5.3779488 3.1515167 -4.1560855 1.54869 -1.5303952 3.249093 0.3505899 1.1711128 -0.9020543 6.9231453 -3.6138234 1.4605737 -5.773834 -0.3839234 3.239245 1.3414546 4.4753857	6,8-difluoro-4-methylumbelliferyl phosphate is a member of coumarins. It derives from a coumarin. It is a conjugate acid of a 6,8-difluoro-4-methylumbelliferyl phosphate (2-).
129011031	1.2978145 4.573107 5.79076 -9.401156 -3.4818764 -10.445371 0.96714664 8.269226 -3.7159557 8.566136 6.300742 -4.38126 2.913735 -11.138106 -2.4293962 -7.674724 0.9793937 -0.29361665 -8.146258 4.2418303 -12.403207 -12.978507 -5.9100757 -14.481544 -3.6991744 7.9256625 9.999752 6.36967 -6.2170825 -10.950979 -5.710905 -9.481983 1.4233196 9.283719 3.1787467 7.2508545 1.4167929 10.99052 1.164771 17.69838 -7.595283 -5.250182 0.7315506 -0.757643 -9.410906 3.5693994 1.8718807 1.1299344 -8.1582365 5.3547096 11.4065075 3.3557982 6.7704935 6.2415524 8.716647 1.2060645 6.1444097 -0.099561 -0.439705 -2.6096752 3.4541922 -4.3785906 4.979857 2.512282 -3.0149677 2.5320826 6.0212216 0.7253173 3.7011993 0.20958127 3.1629214 6.961359 -10.586821 1.1812006 -5.622891 -3.163404 -5.7273445 -3.238535 1.0982463 4.658517 -8.181887 -10.358859 -3.51516 3.4765658 7.22924 -4.434814 -0.9944172 10.08614 2.7172773 1.9171975 -1.3216765 5.0083556 0.032954335 8.717343 -4.1819077 1.8624352 4.756692 -2.8404467 -4.07613 0.9646114 5.235051 2.5713465 -4.4920487 -3.8189926 -4.255949 -3.1189063 -3.6328743 -2.3110626 1.41116 9.901467 -6.329982 -2.9206142 -8.339636 1.3617655 4.700473 0.27523637 1.8275708 2.4218645 1.1550502 5.264414 6.700645 -3.7453916 -6.2032356 -4.879399 0.3870296 -7.8600907 9.926542 10.076494 0.16164708 7.9640946 10.388868 -1.6650484 -8.191841 7.129262 6.4478726 0.47546315 0.19489849 -0.7524451 18.594976 0.45796683 -1.5445211 -2.265845 2.1818528 12.484509 11.240553 -14.88232 -0.6495931 8.783115 -4.0275493 2.6806867 2.4637692 -1.2213906 -6.277146 0.5694109 -1.545617 1.7343445 11.639512 5.8374524 10.486986 -2.6003509 -14.307769 2.4095032 -4.787387 -8.851161 3.701536 -10.885845 11.221547 7.5734477 -11.421446 3.5803607 -0.602592 5.7642517 3.0657346 1.6656837 2.5345578 -4.1933684 13.055161 10.519802 -7.3975835 -12.140521 11.127922 -2.0373223 -7.693856 5.31368 4.469689 1.611497 -6.7871466 3.8418412 1.6947746 5.953416 10.387129 12.264686 2.4668448 -1.7196983 -7.2920394 4.24128 5.7295485 4.680506 1.9166824 -2.475261 -11.885818 -4.385369 5.2888923 10.006711 -5.4450564 -5.1087346 5.965815 4.0216126 4.6316175 7.2916107 1.244138 1.0095646 2.3285096 -2.1343305 6.8146667 1.4763588 -12.849108 -3.6144168 6.4511395 2.5667028 3.0985904 8.553961 -7.8265214 5.77092 -13.624946 -0.8292616 -0.30944973 6.88767 -5.612237 2.0187294 0.15961829 5.7457924 -10.2880535 -6.1962633 4.0742035 2.0695124 8.542434 -2.4536536 -0.92136014 1.0637711 7.7340302 2.8623233 -2.2019088 -3.1563678 4.7099214 -5.8827453 0.22096875 0.9635241 -6.496577 3.814089 12.985899 5.23056 -0.1554896 3.7748852 -6.6436634 -0.8205984 9.731158 -7.117075 2.02812 -3.9956622 3.1782334 -9.333575 0.227316 -2.7698567 1.7691246 1.1938537 4.546923 2.5813816 11.398192 -5.7734656 -3.9730842 4.278439 9.633499 9.412605 9.626217 -2.1470597 -2.3547673 -3.1834407 -5.935774 -2.630224 -7.113812 1.6608493 -4.3771987 -4.126959 9.033943 -2.11524 0.8432511 0.77235734 6.4892416 -0.9440051 19.251005 -1.4132161 6.4030676 -2.9053519 -0.9843373 -10.887487 2.7821124 4.49439 12.454645 4.541888	Staphyloferrin B(2-) is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the amino group of staphyloferrin B; major species at pH 7.3. It is a conjugate base of a staphyloferrin B.
25112180	5.157657 8.101471 -1.6374701 -2.9628537 -4.099877 -5.74517 -11.062296 -3.871668 0.6314343 2.615457 10.12321 -7.1289444 0.71685624 14.093149 3.6563873 2.9445164 11.925676 3.1102886 -8.298097 7.5948067 -1.7615039 -2.5550044 -4.8522716 -4.604611 -5.0520477 -2.7595642 -2.0497718 13.476716 -3.8410783 -2.73601 3.1845531 -1.6398667 1.4066268 7.717962 5.092808 0.20032299 -0.43627 6.364645 -1.1835673 -2.5047812 -4.8950686 2.886209 6.8233747 -6.208932 3.5020876 -6.9331756 4.2267346 -5.119563 -0.9529964 2.5975127 8.317736 -5.5788784 2.344256 2.6628766 -1.8784443 5.601173 -3.611237 2.4979045 -4.0808964 -1.0966125 2.7894425 -5.059785 -6.758075 12.16599 -0.4531712 -5.2835813 0.68189734 3.5627255 2.5678372 0.40656722 -2.2358563 0.683878 -2.5481331 -0.94571424 2.7179523 -3.7792964 -5.127429 16.012047 9.509102 10.832048 -1.5752175 -6.471265 -0.7390962 8.069716 2.8658907 -7.446188 -0.5321832 -4.635728 14.957941 -5.6704307 0.066947594 -2.1358013 -3.5295177 2.0462468 -3.2308202 6.84577 -1.8607142 0.8942814 -4.77912 -1.0208515 0.7287406 -11.170442 -9.162704 -2.4750655 6.3096066 4.278595 -0.42358404 -13.183459 -2.2488308 7.4405255 -2.9663577 -0.84275866 -0.6763661 1.1344703 13.4537945 -4.089074 -1.3309953 -2.2867286 4.756635 4.7146297 2.8961444 0.24733071 -7.193439 -1.289155 11.571539 -12.893007 10.794232 3.416714 0.08887908 7.0697436 -0.046436414 -0.89027447 -13.158208 4.390266 11.392094 5.568327 2.0789196 1.23249 6.0763297 9.59155 -4.496814 -1.9001715 -0.007990569 1.3425374 4.4283066 -4.3146358 -6.775825 6.518918 -3.4786775 2.453854 1.0971688 1.7196002 -9.700023 2.1091948 0.48212284 2.437168 5.2377167 3.790909 5.12089 -5.049069 -6.165876 -1.1647248 -7.725032 -2.395293 -1.0688807 -4.269683 13.063168 6.0438423 -6.814218 -4.454324 -0.77954996 3.5822597 4.528772 -2.5885766 0.60640484 -0.8334359 1.231962 6.965309 -4.1236835 5.226315 -0.021530872 0.44917184 -7.992055 -2.242565 6.055656 -4.265852 -6.5228224 5.423983 0.7742184 3.5168197 8.331857 0.7270339 4.0625668 -4.1189995 -3.486668 0.8680996 8.069721 -4.2992144 2.302572 1.8665113 3.8303661 -1.1173418 3.6709967 6.3495836 4.7041264 4.167678 4.3398757 -1.252759 2.838488 7.8258786 0.18392766 1.2710367 -1.6059189 -4.3985496 5.6465025 -0.05109621 0.5853439 -2.0705564 -0.7787305 2.124152 9.555684 -10.233053 -3.9923084 -3.899208 -5.3538394 -7.66981 3.224318 -3.2530956 2.2129855 -1.3314217 3.2505827 5.544007 3.9409919 -3.067995 1.4644045 4.3986063 -0.65366113 3.3102992 -1.9049779 -4.569635 0.8632884 -6.23212 -8.11598 1.7531277 -5.6259665 -5.0402684 2.1456885 4.284773 -4.2529163 -1.510386 5.630314 4.6435733 4.054676 -1.6121724 -2.2538695 5.2459207 2.3133361 -7.100924 1.8751748 -5.4870768 -4.7969837 -3.0255744 -6.564321 2.3133693 -8.0414715 -3.9633756 -2.742765 -0.643972 3.6345403 2.77819 1.3614815 -3.4826677 -1.1120045 11.735381 10.190807 -5.3833795 0.9691628 3.0160015 -5.396505 -3.9368267 -14.224453 -6.8162694 -9.388165 5.7625213 5.1015778 -6.777726 -2.159471 -1.6082437 6.555184 -2.5940375 2.1396785 -0.72803295 15.040298 -0.94862854 1.3786551 -9.197539 1.3248341 -6.2299414 0.7311666 8.883477	Jerantinine F is an indole alkaloid isolated from Tabernaemontana corymbosa, and has been shown to exhibit cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a member of phenols, a methyl ester and an organic heterohexacyclic compound.
30082	-5.1185946 2.422077 -6.376384 -3.2277834 1.585593 -15.959131 -8.735808 5.7050476 -4.0968385 8.6813135 14.666723 -13.845569 -0.7926051 9.031249 11.0254755 -7.025384 1.0968161 -1.5744482 -21.14473 7.3606615 -13.137254 -6.258974 0.78083426 -9.185394 1.9669299 -4.02755 0.10310676 10.728839 -11.733722 -8.492806 -6.4712043 -3.303839 2.0178668 9.499015 -1.6074357 9.220359 -2.0529985 8.018329 0.2946439 0.08328975 -3.2848425 2.004711 0.84353393 -0.45466745 -4.9282336 -1.00981 15.519944 -8.182431 -7.502958 11.066283 10.288955 3.637399 9.460903 8.915984 -0.7313554 2.4732158 -12.120852 -1.4237875 -8.11282 -4.0642447 5.7245007 -0.65281624 -1.3248751 -3.2159507 -8.645661 4.296423 4.5272307 2.9854648 -0.5037401 4.3672214 7.1508093 -3.385231 -4.859438 1.6944723 -7.4701214 -6.7472258 -12.3769655 10.610406 16.094696 15.99934 2.6385887 -10.888359 -5.583638 4.4374566 -2.4678707 -3.073911 -5.325896 3.8590922 12.960323 -0.16218969 -0.70123255 -7.1268096 -8.515388 4.5263586 0.88566285 4.3055763 13.074678 -7.0914674 -8.680699 5.178074 -8.36768 -1.7619768 -13.195423 0.6890664 5.0620346 -1.8490255 -2.5405285 -9.633646 5.0142365 4.4306164 -20.446632 0.69510394 -3.83052 -5.0998306 10.087878 -0.5428953 5.753088 1.5549964 -2.8973649 17.508942 9.358455 -4.7645717 -9.6101 -10.8306465 13.955722 -7.168298 12.650097 7.665866 0.18509303 6.981214 8.055414 -2.1877322 -7.9369044 5.6798415 5.6501727 0.065257475 2.8891168 -12.57231 5.897149 9.42939 -9.690209 -3.2179828 0.1056737 2.9216728 21.319489 -5.7467985 -8.277407 8.342983 -7.9398746 -2.2721343 15.169616 -10.884618 -8.764421 -3.1502144 -1.1480918 0.8888528 7.691045 -0.73323 3.0222425 -4.141759 -3.0564294 -1.164177 -11.306901 1.6420809 11.685037 -7.8864794 14.093833 5.2547283 -10.113272 -6.545217 7.280618 2.7513351 10.139641 -2.440049 3.6251085 -0.6585081 15.604814 7.776993 -8.607747 -3.9656794 7.8475065 7.272904 -9.053423 -1.8797117 4.3688726 5.5294933 -8.911418 6.1274533 0.87601316 0.86330533 14.966868 5.03456 4.960127 2.3708665 -10.344577 -5.6167 8.942732 1.4140661 -2.3561015 -5.2994 -4.477314 -22.417946 8.97928 10.552976 2.9424913 5.270069 0.8700949 -1.3946068 11.619729 9.744538 -10.1300535 10.918876 -0.37017605 3.8935506 8.548994 2.9202554 -2.320184 2.5146236 -4.399045 -4.176852 -1.4280347 -11.513477 -12.889516 -1.4134146 -8.147535 -3.5703893 10.564553 -0.75015205 5.744284 -1.969105 2.271828 18.1352 0.1882937 0.06680402 -3.820003 2.0169678 -0.31544238 0.40182734 -3.159244 -4.092849 5.138034 -9.951111 -4.426994 -0.77243733 -2.364988 -0.17635164 13.82373 -3.7284708 -6.1278224 5.126051 0.8263396 11.30495 10.288448 0.77489376 -13.204888 -0.8502424 3.5210516 -7.5666404 3.4438586 -8.208918 3.9735959 -8.78129 -1.4054708 6.283672 -8.244758 -3.841235 -3.0806117 8.374025 2.0704741 8.740815 3.919547 -4.9313245 2.7011259 21.529905 18.63263 -5.819503 6.4967394 6.08362 8.169795 -1.5982726 -14.527708 -12.670851 -8.021024 10.687962 18.232693 -11.38449 11.669946 -1.8589482 12.478025 2.5534186 12.388017 -4.2237535 14.1997 -5.5622025 2.4370508 -7.2847843 -1.1254276 3.881069 11.008837 5.0223703	Remazole orange-3R is an azo compound having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene. It has a role as a dye. It is an azo compound, a sulfone and an organic sodium salt. It contains a remazole orange-3R(2-).
10884902	0.3197641 5.009445 -2.452435 -0.1294887 -1.5694238 -6.034467 -10.231883 -2.094007 -3.008597 3.5653472 10.1087265 -11.86058 0.23122662 17.299873 6.1899123 4.77681 9.256821 2.8128722 -11.248147 10.342493 -6.378421 -2.4836009 -2.8534865 -9.939599 -1.9884623 4.5571775 -2.2501674 16.480461 -2.3840294 -0.5599474 4.6532593 -2.6878057 4.2629385 8.341376 4.4270597 0.37271565 -1.0709589 4.193788 -1.8212882 -3.9731717 -5.00876 1.0343591 0.99854165 -5.727704 5.325186 -8.425089 6.891436 -7.2041407 4.5687094 6.864135 4.671531 -5.642049 4.258901 2.318954 -0.17371075 3.5745173 -5.7761393 0.2669989 -5.664004 -2.2471304 -5.046799 -2.9494762 -5.932989 9.972145 2.2088287 -7.726196 0.71359324 2.8260784 0.4160971 0.52007854 0.7327347 2.1060355 -0.9743837 -1.9569962 2.5052671 -6.5523195 -9.258674 15.434471 12.342239 8.143641 -0.8937466 -5.765972 -0.92316103 5.8448706 3.9553509 -6.1884227 0.045782477 -7.076309 19.268955 -9.035657 0.8592307 -3.6585524 -1.4534473 -0.7386716 -0.91426736 6.888385 -2.5674229 0.98053217 -2.3449907 -2.0123775 2.1824744 -12.002633 -11.435101 -2.1857004 8.734716 3.912627 -2.361409 -9.571011 -0.9680329 7.893194 -4.580697 -3.809157 -2.9495573 -0.91483325 13.976673 -7.887662 0.962701 1.6617364 6.679732 7.193506 5.581471 2.4817202 -7.143241 -0.24249499 13.273502 -15.356571 12.764322 7.6279263 -4.785902 7.9066367 4.7359753 -0.055218883 -15.154746 4.215255 15.021116 8.023024 4.6720376 0.88833416 6.7850432 10.248158 -7.2029357 -2.817828 0.06037587 6.0679297 8.029668 -5.9171057 -4.1937346 4.2693787 -6.738568 5.166742 3.71095 -1.1295154 -16.284052 0.3673113 -2.9741282 2.1970668 10.924671 1.0445495 5.2187605 -9.003915 -10.70923 0.19567011 -9.453608 -4.7224846 4.408624 -6.301299 11.707134 8.1039505 -4.645628 -4.333977 -2.534928 3.1842625 5.7541924 -2.6436567 1.2377412 -1.8644423 0.2638237 9.844736 -6.2823057 4.429423 3.9233441 1.2955786 -8.341964 -3.143885 9.587806 -7.449232 -3.4138253 2.701526 0.29909196 5.3271656 5.125081 -0.25156334 3.7956052 -1.2116063 -7.142181 2.2524533 3.3965652 -4.0041933 1.0929257 1.5283655 9.645931 -5.611933 6.4908757 3.8082108 3.0402932 1.8917944 -1.8018658 -1.3909235 -0.25865853 5.5350547 0.1941798 3.3633387 1.6324475 -2.9771094 7.0098486 2.176277 0.985095 -0.8558352 -4.2160273 -2.920003 9.6859045 -11.127683 -6.2186637 -1.5935402 -8.442901 -6.759146 3.3622704 -4.2313533 -1.7653383 -4.252764 4.735111 5.3030396 3.2788575 -2.9762802 -0.7556385 3.1778564 0.45396718 3.5820732 -1.9104803 -2.6716664 -0.92532265 -10.649822 -6.2687464 1.3477526 -1.7196254 -2.9006763 4.5500298 1.06423 -2.5364242 0.0039468557 4.7982397 8.812244 5.6331058 2.491088 -3.7864923 1.0242336 5.1207857 -11.495348 -0.6089163 -5.0056057 -5.318129 -5.164978 -7.892475 2.1386242 -13.14011 -2.3366108 -3.296671 -0.73503256 4.37275 6.0842905 0.55813307 -6.4867697 -1.8161718 10.565866 12.300529 -7.320447 2.917673 1.4439222 -1.9683385 -5.6025457 -15.317221 -7.8979983 -9.860706 5.9941916 8.792718 -9.700194 1.1563225 -2.2630615 9.672972 0.5849732 -0.9469045 -2.5926743 14.546121 -3.3193178 2.5287166 -8.690843 2.5520992 -6.7949433 1.8990201 8.197954	7'-O-demethylisocephaeline is a pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria klugii and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a polyphenol and a pyridoisoquinoline.
86289511	5.7128115 11.671589 -2.17633 -0.3192763 0.92049915 -14.114349 0.8270285 8.750317 11.092976 4.8458176 6.922946 -7.536842 -5.065883 15.9666 2.5779166 -2.9828465 6.773489 -1.8511374 -25.039778 11.506989 -8.727211 -14.508271 -12.41001 -2.416506 -9.59459 1.4669915 -2.2215025 11.376626 -1.5215577 -11.090068 1.2272718 -1.6067215 0.92106605 10.570664 17.709085 1.3861854 -0.050877184 11.956778 -5.6979785 -5.506826 -8.976291 4.93819 1.1534632 -7.0189824 -7.714658 0.74707294 3.9802907 0.8584553 1.7792668 7.1606894 11.7103405 -9.475223 9.691747 2.7997098 11.373801 -4.082127 -5.5342197 -1.0773524 -11.150795 -2.856196 3.8039472 -2.052938 2.821868 11.239686 -4.2996516 -0.2925053 3.0158567 5.2350397 4.6098933 -4.9310513 0.505285 4.002622 -13.233757 4.1835914 0.17916727 -2.29654 -15.479895 8.900681 5.716579 6.448032 -7.069049 -7.877238 0.8968388 4.322375 -2.8675492 -3.3868845 12.938118 1.8873945 9.429179 -6.9305673 -3.263204 2.8488414 1.8981532 -0.27248865 -8.283353 3.018523 8.601487 -0.17255437 6.112975 -3.4103642 6.602482 -1.7828052 -13.17471 -0.7199388 6.8679757 1.9420059 1.4354181 -7.0683713 -0.329982 10.642277 -11.021481 -1.1529353 0.064845204 -1.9657146 15.784524 -3.1015217 0.587652 -0.999882 9.507463 5.833929 11.110212 1.122904 -16.953281 -1.3364066 8.17026 -19.520334 18.240213 6.8196507 -4.16647 12.235033 5.7357764 0.9363141 -17.003508 13.679208 20.135817 2.8814988 14.369419 1.9440144 12.888891 15.586905 -0.8737825 -3.2532797 -1.6169331 4.3976355 17.357395 -3.1637325 -2.8926451 19.499966 -14.057268 1.1209965 8.961371 4.3976755 -20.302605 -2.219379 -1.5216106 2.6900132 15.704702 10.987688 11.147451 -6.9687986 -11.2534075 1.350643 -18.042341 -1.3570678 3.3066587 -8.158557 20.723648 9.730032 -13.992394 -2.8440409 8.439873 10.343203 7.517362 -3.5497131 -2.9230304 -4.290948 13.247245 9.107967 5.6790495 3.7706957 -6.7607913 3.628368 -5.4018946 -2.085574 2.0095882 -6.6761365 -0.37465322 -2.3798044 2.5112152 -2.579023 6.588043 7.998728 0.40404388 2.628038 -3.403975 4.6306353 1.3777685 -3.9415812 -4.1713634 4.153375 -3.0950665 -5.9095745 6.9222603 11.594696 8.560348 4.260174 -0.15226024 -2.6903281 4.2184134 8.911236 3.1156397 -0.42989382 -5.093272 0.7165952 -4.6459384 5.7218447 3.3074856 5.516262 3.1833076 -3.5818105 -4.3041043 -9.183771 -2.9228425 4.4416404 -6.4184456 -11.900255 -7.156175 -4.527337 3.0322452 -2.4727023 2.2475777 4.947778 2.5770307 1.9658228 -3.626999 -0.71719396 10.156101 -3.1357265 -6.1965575 -5.4443 1.2934602 -5.375964 -4.3417096 -3.2135103 5.65637 -1.1012113 2.8534079 -1.2254679 -0.5283638 -3.9848495 6.014252 5.162646 0.7751844 4.278369 3.278112 8.618247 1.098918 -14.311812 -3.5541685 0.88660896 -3.190377 -0.5917041 -4.122558 -2.6713154 0.63483655 -3.4097533 1.9837674 -0.22591317 5.199981 -0.3188682 2.485795 -0.14708847 4.942214 -3.8054585 13.921236 4.7722635 2.7777336 -8.116455 1.117785 1.7665688 0.9607211 -9.957518 -5.823253 2.4324155 5.0804214 -11.851508 -4.232615 -6.132175 8.720076 1.0005826 0.25418925 -6.24785 16.740976 -6.9517927 0.89532125 -12.394415 -5.1380386 2.5884497 3.7039611 7.0383883	DTDP-beta-L-rhodosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-rhodosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-rhodosamine.
54691413	-0.6943294 2.9608035 -0.42770147 -2.292875 -0.91556215 -6.0649743 -4.7681103 0.5922008 -2.3848732 2.2723782 7.446162 -5.7782445 2.1491365 4.9180827 3.2548213 -1.144106 2.1586812 0.010247044 -6.8085995 4.0922365 -2.0833094 -2.7128096 1.0486466 -5.505063 -2.0494483 -0.14020762 1.1294012 6.8692393 -2.1158748 -3.0920777 -0.21083923 -1.2412797 2.1972597 2.7435033 2.2971172 3.7232952 1.2285186 2.0735552 1.2080897 1.1317604 -0.75898933 1.446048 -0.8776169 -3.6947303 1.2840966 -1.1646166 3.5024652 -2.9236505 -0.3362561 0.89549696 4.172776 -0.35677743 0.4896108 2.4483125 -0.14713176 0.07602597 -3.009386 -0.82935023 -0.8571909 -0.83081865 -1.2401916 -0.39885598 -1.8640745 1.5290258 -0.62957525 0.30708173 1.2165034 1.0441148 0.98768413 -0.6895928 2.638658 0.29239976 -2.0893745 0.14565505 -2.3727164 -2.2321937 -5.6399603 5.325116 5.0558476 5.2753134 0.056854464 -3.5015702 -0.65607756 0.6900185 0.6662226 -1.694107 -4.148535 -1.2884473 4.7686605 -1.7762372 -1.1634707 -2.6162376 1.4640521 0.1941211 0.56635237 0.093599044 1.5035968 -1.4722105 -3.5557396 0.5259589 0.8543857 -3.794787 -3.580597 -1.9967077 0.71128905 1.4144368 0.030347705 -3.5494103 1.9935 0.79120123 -1.2574668 -1.3042065 -3.7575777 -2.8761864 4.317492 -1.3733466 0.5311549 2.4517481 1.3711723 3.7526603 3.5485005 -1.3107078 -0.60665476 -1.4675093 4.465908 -5.0033154 3.5757325 4.178845 -2.6697187 0.79191196 1.2352469 -0.39007008 -5.8048215 0.64961904 4.3903356 3.1870885 -0.29617864 -3.6602993 3.925135 4.2712584 -0.88640743 0.5667168 -1.5463061 1.6571901 5.4097958 -6.756019 -2.665486 1.7931389 -1.865544 0.66180766 3.1830142 -1.9675353 -6.863968 1.5498719 0.04151173 1.3773985 2.1911247 0.34219155 2.5230882 -3.8748028 -3.3966465 0.55206877 0.29460412 -1.3111571 5.876484 -1.9656739 4.955229 4.442578 -2.6667662 -1.4376408 0.73438513 2.5915017 2.7797601 -0.28626823 0.63291407 -0.6621314 4.2584753 1.3046908 -2.3792675 -0.15687676 3.2664292 -2.1788893 -5.6550465 -2.2049482 1.4833053 -0.8597202 -4.9936833 1.0733039 -0.6886816 0.29396093 3.1533365 0.2181618 1.8990874 0.15886554 -1.6455082 1.0913087 4.8038707 -2.0086563 1.0359355 -0.21957298 0.4608545 -2.4078133 1.2303889 2.339364 -0.06814119 -0.47695184 0.7937195 -2.0107074 3.9672525 0.8950738 -1.6275795 3.60796 2.1166766 -1.5267228 4.1241894 -0.53028023 -0.67350674 0.4396303 1.0425574 -1.1747178 1.7397696 -1.9739355 -5.5151234 0.78850496 -3.4363668 1.104669 2.702536 -0.13203737 0.55696833 -1.4473279 1.7300147 6.023903 0.45343143 -1.7487426 -1.7605559 -1.4756873 -1.8972472 -0.7613095 -1.4988492 -1.2345492 -0.28616643 -2.2417367 -1.3844907 -0.22715928 0.7238466 -0.67999613 0.5977119 0.64258426 -2.237763 1.1382244 0.93323654 2.7994082 1.802628 0.4199534 -2.2980816 -1.4536505 2.5756388 -2.1226616 0.24157198 -3.8261948 0.074086085 -4.1063876 -3.1195338 0.9640768 -3.8153489 1.1488905 1.0438997 0.31175688 0.18177898 0.7554687 0.63682634 -1.8065796 1.7879324 5.242678 3.3911507 -0.24480826 2.1651 3.2618454 1.0151293 -0.45411643 -5.9161916 -1.3654802 -2.546317 3.663764 2.5173228 -1.8553478 2.9583876 -0.40821564 2.509083 1.5134108 1.1955177 0.7037593 2.77108 -1.8972791 1.4767597 -2.218011 0.35541293 0.23844203 2.6290116 3.9592886	Ferulate is a monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. It is a conjugate base of a ferulic acid.
98285	0.5953571 5.0430694 -2.6151507 -0.3293012 -1.3561811 -5.1545334 -3.063675 0.71673626 -1.5782169 0.20725197 0.6402819 -2.0677047 -0.014577739 5.6155005 1.1071053 -0.032452583 3.8466656 2.0932648 -4.0943747 4.4540973 -4.433139 -1.4292088 -0.85072374 -4.449368 -1.2373667 -0.050880015 -0.36577064 4.3616314 -1.9778111 -0.4163075 -2.0687797 0.21997347 3.8223863 3.2151818 2.0254188 2.6637003 0.7732165 0.98454326 -1.1763892 0.7479545 -0.6343899 2.2915187 1.2974874 -2.2202299 -0.5407423 -1.0677861 3.5364592 -1.020773 -0.024113521 1.1007282 2.7815807 -1.0916146 1.2187628 2.8146276 -1.2371534 -0.033689614 -1.2003056 -2.7147102 -3.714231 0.3923647 -0.5387919 1.0004946 -0.8107528 2.9645154 -2.3799355 0.8630486 -1.934109 3.1015744 -0.24480131 -0.20328325 0.92282295 4.1889343 -2.7755334 -3.052275 0.4408146 -3.2296119 -3.8330302 4.987966 4.7975144 5.349377 0.8797568 -3.9745424 0.60397387 2.4369693 -0.4932319 -1.7850583 0.71152437 -0.98503613 4.270275 -2.37304 -0.52834463 -2.430624 -1.2537115 2.2987154 -1.236774 3.0805182 -2.4061875 -0.9222328 -4.04414 -0.73320323 -0.72234267 -5.0717425 -5.350973 -2.470015 4.628647 0.11353505 -0.6057794 -3.2736218 -1.032863 2.37769 -1.1312554 -3.1854708 -2.4170427 -0.65596664 5.71693 -5.249009 3.0085557 0.44049624 2.1918757 4.875189 1.5900509 -0.09535837 -6.0476403 -2.4425864 7.0298624 -5.2085557 5.9144454 3.2131543 -0.33109832 2.9896662 4.4972434 -0.48047003 -7.242139 2.2861795 8.432376 2.1324444 0.22033039 -2.2472572 3.2625818 5.825876 -2.4252965 -2.2936857 1.0815647 5.538976 5.755104 -2.982406 -1.3609062 2.5979779 -3.4983659 2.7417877 3.4451551 -0.6782763 -9.887926 -0.120483175 -0.481789 -1.281697 5.7384744 0.20017147 1.5922691 -6.217474 -3.2390745 0.95538145 -4.427128 -2.7962341 0.5069468 -4.2622614 7.1787844 2.6463385 -1.5885849 -2.20794 -2.6990585 -0.45661765 4.053085 -1.4978977 2.0099852 -1.4097782 2.3165135 2.9615002 -1.6938009 1.8013434 4.7661905 -1.126088 -4.2059813 -0.80648655 4.589517 -3.0049374 -3.7400365 1.5353043 0.5874464 0.16280149 7.117121 1.6933799 1.4910643 -2.6263983 -5.039197 1.311355 4.6732693 -1.1497661 -1.3207023 -1.0993075 1.2325423 -5.724133 3.5599754 3.084085 0.89268965 2.4974153 1.6147172 -0.7710423 3.2141216 2.8641934 0.79203564 4.649116 0.7854855 0.1040667 6.632158 1.4704709 -0.7523269 -1.2702916 -1.638431 -0.7931687 2.298418 -5.3690214 -3.392642 -2.0386953 -5.6086493 -2.6171937 2.0358508 -2.203731 -0.12699716 -1.815918 0.4905751 2.9292903 1.9030557 -0.6186529 -0.7208462 0.34581405 0.55098045 0.9168066 1.0659916 -0.89272165 2.0522938 -5.658459 -4.071932 0.11876203 -1.1736798 -2.946936 2.4469593 1.9485966 -0.9566667 1.4865615 4.088498 3.3495178 0.23828334 0.58393586 -2.2206728 1.3643982 4.608669 -5.7617254 1.6054262 -2.9387047 -2.2706096 -1.7967913 -5.3503823 2.081068 -7.1348557 -0.5402479 -0.19431245 -0.34030166 2.7544963 1.596487 0.93850815 0.40535104 1.128537 6.37981 4.978028 -2.3963823 1.7051079 1.2714839 -2.2991662 -2.943748 -6.274578 -4.289165 -3.129856 2.315495 1.650079 -4.66496 0.43747377 -0.07395233 5.345959 -1.202086 2.2292721 -1.4823627 6.495509 -2.2416503 -0.34387162 -3.2130575 0.7367098 -1.9683503 2.9138215 2.6186564	1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a rat metabolite, a human urinary metabolite and a human xenobiotic metabolite. It is a beta-carboline alkaloid, an aromatic amino acid and an alpha-amino acid.
5320844	-3.6952422 5.265133 0.38483587 -2.7648609 0.9633286 -17.259764 -4.110062 2.9524293 6.037726 2.306705 7.328891 -11.488189 -4.241473 15.535836 10.312598 -0.9017606 8.761525 -3.604387 -22.95519 9.868478 -6.108555 -12.914371 -3.4828749 -8.315811 -0.8245046 0.20824552 -0.048879474 10.256574 -2.171407 -3.893002 0.1892243 -0.961242 6.4891834 6.9282184 8.205537 3.9429858 -1.7232374 6.0868278 2.8238144 -2.3321204 -5.87654 2.1199284 -2.3603313 -7.224578 2.3206742 -1.2291375 8.168469 -1.1473069 2.5169156 16.96604 8.647313 -0.7119693 6.310875 4.560151 3.852784 3.0953264 -8.703885 -0.77544516 -4.0701327 -2.2961178 -2.2845693 -6.1545315 -1.7650216 2.6221647 -2.9498544 -1.3672007 2.4824424 4.332335 -3.0861578 1.9392129 4.7148848 -0.44349492 -3.634582 3.208538 -2.7341022 -8.078998 -13.152814 16.461807 8.05716 8.13246 -1.6826717 -8.448151 -2.1243865 0.6722344 3.180661 -1.374521 3.1291614 -1.5766048 13.080274 -6.4357834 -1.4329289 -8.3344755 -1.4286218 0.32168517 2.5023155 -1.4094124 5.1716757 2.0729 -5.7864122 -0.5222248 3.484169 -8.543225 -13.798854 -2.1149373 10.380411 3.5708697 -0.54930705 -2.542131 3.8792236 -1.5955724 -8.365747 1.6221865 0.15440968 -1.2757541 14.274072 -8.890602 -1.4808719 -0.7550762 7.5087924 11.879965 9.16759 1.9474 -11.319886 -4.980765 10.3454 -14.184712 10.602332 8.86807 -11.470165 5.0153794 1.9785078 3.3242705 -12.394609 5.598151 20.342134 8.590509 0.479963 -6.4182243 9.995808 14.076695 -7.2784576 -2.7523959 -0.15468109 7.901044 20.054632 -9.091083 -4.81653 6.6090374 -11.456143 1.3699589 13.665091 -2.0003626 -19.271902 4.2504125 -5.342377 6.5784473 13.952534 5.094429 6.8865056 -10.311263 -9.503944 1.2598462 -4.741424 -4.5002303 12.851437 -4.287669 23.474783 6.990339 -4.8657494 -5.155121 2.8433192 7.092643 10.54161 -4.7307906 0.44069844 0.46611193 9.218217 5.065588 -5.324043 4.024048 -0.63317686 -2.1820927 -14.101181 -3.7758431 4.5520053 -4.365678 -3.7853193 0.054721266 0.41101545 1.1744293 8.648621 1.0086968 1.7520971 4.166688 -8.057635 2.972025 4.7542386 -1.7909248 -1.8290443 -2.2130523 2.5232956 -9.49447 5.124152 8.312062 0.766739 -1.4563353 -3.2592633 -1.9930947 4.6096525 5.341591 -1.459577 5.629442 -3.7530487 -1.8264335 2.0477562 4.13329 -2.1018507 5.2464128 0.42839426 -7.685226 0.45865804 -9.216598 -5.5180106 1.8284316 -6.919634 -6.277759 4.410946 -2.3867326 4.4412146 -4.740222 4.4667344 9.880476 4.2704124 -0.7771266 -6.870285 -0.71952486 2.3810222 1.22831 -5.8185124 -5.6917214 -0.8768316 -8.05386 -6.235957 -0.32121307 6.6430626 -0.56779474 3.8240395 -3.609114 -3.5218945 1.4646162 2.514442 7.9127173 0.57696235 3.2719772 -0.7818995 2.729602 2.8156567 -13.020805 -1.0329505 -5.13772 -3.6242108 -8.500555 -3.8774464 5.299226 -7.5762577 -1.7679341 2.842655 2.2661965 4.3948574 5.253343 5.4881797 -2.3632548 -0.85296094 12.3729515 16.099518 5.057325 4.660728 2.4333565 5.340364 0.8535313 -8.560061 -8.735041 -4.660782 5.6985593 10.210684 -9.590427 0.8796212 -2.0938025 13.421126 4.328725 1.5807161 -1.2921171 14.617211 -2.1785638 4.4929085 -10.341942 2.6040828 -4.6734385 6.2128534 5.0044017	Quercetin 4'-O-beta-D-glucopyranoside is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 4'. It has a role as a plant metabolite, an antioxidant and an antineoplastic agent. It is a beta-D-glucoside, a monosaccharide derivative, a quercetin O-glucoside, a tetrahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
14841119	-1.8425012 3.3783076 -3.4017859 -4.545904 -0.7984325 -7.6861978 -6.2523546 4.206001 -2.685616 2.9893267 6.7964315 -7.474618 2.1705132 10.831039 6.357561 -2.5964518 5.511829 0.24878904 -12.505816 1.5888813 -3.505179 -6.0857463 -1.3073732 -7.8985415 1.6182741 -2.6793206 0.17531598 10.431326 -3.6346104 -2.9466436 -1.6680244 -0.17510445 4.444038 1.6682318 1.8715764 4.8777785 1.487825 2.2283163 0.44848892 -2.1330535 1.1231719 1.5169986 1.3301007 -8.007315 0.08016658 -2.400883 8.105686 -3.8079016 0.8682712 6.577934 6.98938 -0.09055987 5.014916 6.3940344 -1.3114593 0.77018076 -6.6373396 -6.974108 -4.3512034 -1.7757443 -0.82317257 -1.7573507 -1.7012289 2.7643383 -2.8016992 2.318905 1.5289804 0.6695286 -0.11440593 4.848842 2.880972 -0.09633005 -2.3353925 1.4019585 -2.2945135 -3.5720854 -6.593913 9.4737015 8.250739 5.6148868 0.1103104 -4.5964594 0.30177742 -0.25447372 0.2920773 -0.6384025 1.032055 -3.1157532 8.6394415 -3.3257904 -2.2486534 -7.104621 1.352422 -0.13849063 1.4441885 1.2476919 2.1208007 0.26228747 -5.0553946 -0.61965805 -1.7215042 -6.790403 -8.295717 -3.7661808 5.629882 2.4593265 0.23650473 -4.290227 3.4588058 -1.5503459 -4.3259835 -2.5381901 -5.9350605 -1.9829863 6.7244797 -6.624346 1.9961231 -0.31965053 3.5147126 9.639402 3.9721336 -0.05145826 -2.7029033 -1.0326693 8.040114 -8.448263 5.0525546 6.9590807 -2.442674 3.2693665 5.0593357 1.6620631 -9.019878 2.186546 10.898753 4.2917495 -3.0326543 -3.614189 5.606836 9.043115 -4.380931 -1.9022187 -2.3565633 7.06958 10.495037 -10.603371 -0.8715242 0.45849484 -9.271585 0.9974723 7.676785 -3.9271605 -15.803845 3.998798 -1.7889743 0.25382608 5.8646927 3.0331898 2.4178574 -9.593743 -4.011217 1.2818565 -1.9929368 -6.252488 7.5669885 -2.5402331 9.981325 5.7060523 -3.7790146 -4.148843 0.41565293 3.54145 6.4659147 -0.6056925 0.14498246 -3.065624 6.108072 1.8290589 -5.344476 1.6107184 6.3492994 -2.1699162 -9.448309 -3.5044546 4.437523 -0.6648308 -6.7335067 3.1716456 -1.0683025 0.510408 6.3856106 -0.015538998 1.4891946 -0.3832799 -5.569835 -1.4791884 5.9946823 -1.4986483 -2.1640837 -0.6757355 1.0230193 -10.100344 2.2936232 3.7839031 -0.8024037 1.0279709 0.38408503 -3.3057892 6.893827 1.3828104 -3.1875224 7.7199306 1.5843415 -1.2618656 5.2277427 1.707571 -0.23173141 3.2417114 -0.6528042 -4.0314903 1.4414206 -6.8787055 -7.2808223 -1.894849 -8.019442 1.1393242 7.5479965 -2.5110273 2.1672864 -4.3088593 3.1878517 8.39284 2.8933148 -3.338739 -3.548021 -0.6848637 -2.9799674 -0.21604301 0.04870825 -4.2673335 0.7435865 -4.897537 -5.1422105 -0.3940694 0.25091362 -1.533433 3.8759913 0.36365032 -4.4137588 3.4599974 2.009299 5.732669 3.094916 -0.077980384 -4.1440673 -1.891463 3.9498825 -6.6988244 0.84305197 -7.04732 -1.4520307 -6.364551 -6.6456704 5.8537564 -8.499978 1.6782261 -1.0584269 2.5436842 1.0398126 5.3650637 2.7501507 -2.747922 0.47028828 10.61014 9.922866 -2.1495993 3.7249343 6.2778177 2.4300754 -0.12246934 -11.120462 -4.8481812 -6.290292 7.0293946 4.6617417 -5.637816 3.4790683 0.07095657 9.442833 2.9317586 2.5694115 2.4111073 8.630987 -1.4354124 1.3767722 -5.8388343 2.970086 -0.5955534 1.6310079 4.3986726	8-prenyldaidzein is a 7-hydroxyisoflavone that is daidzein in which the aromatic hydrogen at position 8 has been replaced by a prenyl group. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones, a polyphenol and an olefinic compound. It derives from a daidzein.
20849182	5.795186 8.550682 -0.80160093 -3.8147788 -4.9603586 -16.196001 -2.7285147 0.8492608 6.699643 10.051364 3.8124406 -9.417122 -6.3072195 10.862391 2.3402803 0.2973794 11.5920925 -6.3993115 -19.114645 11.370044 -10.546025 -14.380366 -12.467518 -5.2541776 -13.387896 4.9108577 3.4609149 17.873943 -1.0595208 -8.496103 1.1189524 2.7231326 0.21989785 12.013638 18.872463 0.8043432 -4.192538 9.154592 -4.081349 2.524319 -12.327605 3.4924445 9.419941 0.3204645 -5.1757307 -1.6921744 2.531619 2.1451132 -2.9991674 15.122407 7.746026 -5.125268 9.665842 -0.639481 9.9319515 6.1206613 -1.3048255 10.429139 -2.8028142 -1.3080323 8.054454 -11.319417 -1.116236 14.638975 -8.355058 -1.7987823 4.646909 6.574045 3.4723816 -8.467099 -4.2110343 6.5496254 -11.054735 1.6426432 3.3889234 -9.779316 -11.382665 13.986793 3.6678514 6.3541746 -7.836849 -6.699138 -3.120259 10.159022 5.3544035 -9.749917 7.7712007 -1.5772918 15.01577 -6.2543836 3.7083936 -2.0076976 -3.7182765 4.7148414 -3.6544588 3.1816921 2.0949934 1.604632 -3.6921835 -5.020617 5.262111 -8.845233 -14.746493 -0.30786943 9.085007 7.1294847 -10.79402 -7.1752763 -6.1712875 10.486438 -12.13974 4.580439 7.098504 -1.3902241 11.792915 -11.124127 -1.6437135 4.4074473 10.513045 11.378511 8.056596 4.369512 -9.889669 -5.2490606 8.850132 -19.716576 17.681948 8.710784 -12.294081 9.942909 4.731497 2.9420228 -14.953001 9.029626 17.548944 3.5115614 8.421175 2.8573508 16.987967 12.298121 -10.226149 1.3954513 3.3399308 6.8215375 11.526472 -9.301646 -11.265324 13.254533 -10.452606 2.625651 1.3993452 -0.39697823 -10.36519 2.572812 5.238255 0.97508335 15.891295 9.038151 15.867607 -5.25834 -18.722334 1.76938 -10.250834 -4.3978934 -10.184773 -4.9965386 23.723333 7.0333204 -11.106581 -3.232573 2.5451188 8.416132 5.3404274 1.8356208 -4.0791416 -2.3293867 8.004729 15.486934 -5.569828 0.45119867 -6.148322 6.42464 -12.288713 1.1889744 6.5122313 -0.19588633 0.6667174 -6.3123055 4.591069 3.912604 11.97074 10.542639 6.423935 -4.2273307 2.1301453 6.424375 8.019801 3.0871377 4.1323657 4.453971 2.8934648 2.6222575 9.286443 13.87322 6.501383 4.820604 2.9333887 0.95967805 2.5185478 10.381083 2.0551891 -3.003022 -10.315604 -7.897418 1.1681209 6.073929 -0.5934222 -5.6212144 2.2679284 -2.8218038 2.5598576 -6.455571 -5.9654 6.130071 -2.9594026 -11.768716 -10.016075 4.17884 0.5949504 8.72649 1.482342 0.21999493 4.012737 1.0440829 1.0822234 4.866892 10.797968 0.75666845 -6.558945 -10.531509 -8.284412 -2.5432703 -4.9379663 3.1006596 -1.3299718 -0.48726004 -0.74136484 2.0190413 -5.232104 -7.399531 7.1346126 2.0452807 -6.597956 5.6714296 3.4711418 11.888229 7.1863585 -12.00491 -2.6188834 4.8523917 -8.935556 -1.2841485 -2.9910867 0.8209498 -4.059024 -4.2994003 5.7773695 -2.2570796 10.506069 -1.8963966 -2.9568756 -1.262738 -1.2001092 6.320335 15.950774 6.1343617 -2.4595535 -6.7824073 -0.23710802 -4.4999127 -7.9992313 -5.357861 3.6975524 -0.7069476 4.9656816 -12.706001 -14.079698 -4.9654255 15.545221 4.975369 5.9893203 -6.147709 20.656286 -1.9788185 -3.273722 -19.356937 0.39071122 -5.435208 7.431875 6.778956	Chenodeoxycholic acid 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is chenodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and a dicarboxylic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholate 3-O-(beta-D-glucuronide)(2-).
12304196	6.0883865 1.2822679 -1.0506177 -1.5266081 -4.3870053 1.059137 -4.4578342 0.8717883 0.30636498 6.9912114 4.2290106 -2.1436777 0.6496564 9.818636 2.661674 0.4822161 10.449794 -1.0515709 -4.536625 2.94954 -3.2131972 -5.1812963 -4.2813115 -2.2373297 -5.91816 0.5367528 1.1686251 10.997666 -1.8504118 -3.4334805 1.2655619 1.9960427 0.07109508 5.471586 6.294479 0.28102028 2.4607358 1.9160696 -4.0080857 0.35806414 -2.802808 2.1701417 9.446415 -1.627305 -0.5110076 -1.6734095 3.7815108 -2.3796089 -1.2318149 3.0685368 4.273578 -4.368232 3.6280239 -0.9648347 1.6292515 6.197914 0.1482693 2.8051875 -0.6431996 -0.48253664 6.1093526 -5.552312 -1.1344594 8.823354 -1.3099812 -2.9921808 0.3056528 2.1021445 1.2814595 -1.1125124 -2.7116375 2.2564082 -4.116102 -0.30783758 2.9002628 -1.0862489 -0.4982007 5.4864073 3.8350358 1.9010019 -2.0107002 0.3303484 2.8541958 4.8709645 1.298373 -3.904385 3.4170275 -3.6551833 8.412583 -2.9004893 1.3268415 -0.876442 -1.09583 2.402395 -0.75790167 4.2751803 -0.20068128 2.9734874 -2.3145037 -0.4150621 0.1497492 -5.2071333 -2.2297087 0.74802786 3.6039217 2.3195043 -4.8687253 -3.2052603 -0.38357702 5.174591 -4.79281 1.0913658 -0.07954541 -1.8278391 2.6485267 -2.9883926 0.22126108 -1.0070124 3.52951 4.19539 0.5807762 1.6714072 -1.0115578 -1.5580448 3.4617589 -6.6833706 5.507532 1.0738065 -1.1838406 6.978153 1.7345351 0.901505 -7.057723 1.3904865 4.299352 2.2200873 1.9794761 3.3339965 4.4760995 4.8387885 -4.828516 -0.8647862 0.5458332 2.8713064 1.468447 -5.701144 -3.6903632 3.5514243 -4.0991635 1.4694703 -3.03928 -2.725081 -5.4211717 3.0684533 2.0897596 -1.4850621 0.95129246 3.6149018 3.5316942 -2.417204 -2.031071 1.1452986 -5.0574474 -2.853775 -6.9500165 1.0669354 4.151516 3.31783 -2.9876413 -3.2723198 1.4806876 3.5497446 0.021218903 1.0637182 -0.57820845 -2.1841116 -0.08443922 6.397775 -1.0441258 3.228277 0.7025049 1.5179694 -2.7635953 0.35603347 2.3320763 -1.640981 -2.428124 1.2115045 -0.39150798 1.3231063 3.4050279 2.300921 2.226964 -3.6276224 2.6674194 2.4471166 1.286885 -3.49551 1.2522765 3.27004 2.11556 -0.4285635 3.078203 3.9323795 -0.21922845 3.0232637 1.868962 -2.0162175 1.9631414 3.5342267 2.942976 0.4186855 -3.6498256 -1.2410002 0.7719048 2.3223183 -0.09178668 -0.58773273 0.51937246 1.0127052 4.0789165 -4.2319803 -2.317613 -1.3432114 -1.1464897 -6.7071953 -1.0519412 0.75544184 1.9182023 1.771554 0.3726684 0.8807053 4.031869 -1.8822304 1.8547181 2.7358418 1.5454468 0.791888 0.6064216 -5.9899964 -2.271566 -0.16206694 -2.046879 0.12330701 -3.4761014 0.2456734 0.23740262 2.9952836 -2.5994682 -3.3594468 0.8067338 4.479568 2.1442971 0.9597372 -0.8928253 4.1697373 2.4835877 -3.6483681 1.1438142 -0.124131545 -4.7394342 3.88251 -4.960217 -1.5321343 -4.249513 -3.1176183 1.3433408 -1.6667185 2.5330355 0.99317586 -0.08531046 -1.0751333 -1.7473836 5.076723 3.6412473 -4.954445 -2.3605359 1.5616064 -1.9882654 -3.1293957 -7.7240186 -1.7867744 -3.696661 0.26712787 0.46606132 -5.5088105 -6.597515 -1.1734838 4.902599 3.3605754 2.0697248 0.13701306 8.960143 0.60401505 -3.3106387 -8.862396 1.096097 1.0323246 0.24541697 3.4707606	7-epi-alpha-eudesmol is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a plant metabolite and a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.
86289557	4.777948 7.8395295 3.6212533 -8.908103 5.7751355 -8.491536 -2.9239264 7.8136373 -5.2163982 4.61964 10.84988 -10.1222105 1.3393971 0.33784816 -1.9013401 -8.053291 -2.9964247 6.1310353 -16.24931 1.4908713 -9.115387 -8.391962 -2.4990375 -14.736852 -7.2963915 10.397408 -0.39743683 14.175514 -8.270927 -10.8232155 -1.2529418 -8.153361 -2.3793867 8.273242 10.7591095 8.381372 -4.9440722 22.101542 -2.340716 9.12073 -6.5878057 -9.736852 -3.01486 -5.70902 -16.06215 1.7869582 1.3446976 1.2761103 -1.2461301 5.0680556 13.310716 1.5836086 9.880667 5.007119 10.289271 -9.954811 2.434219 -3.1623733 -3.4635036 -6.3695016 -0.6812611 -13.881412 4.1106772 15.301259 5.6172395 2.4253988 1.9265676 -4.2001815 8.1205435 -3.6469965 0.03022042 2.1472065 -8.592379 8.046657 -3.0910552 2.4075418 -7.4834385 7.206423 1.9417986 5.4060397 -7.9973097 -4.1338224 -1.364304 5.9955697 1.5447226 -0.8568974 7.0326595 8.187997 16.935745 -5.65771 -0.81940484 7.618548 8.155094 -2.103409 -3.801622 1.2107954 7.469268 -1.7374756 8.469745 9.131082 8.980787 6.192326 -5.449347 -2.3621066 -15.567761 4.1342077 2.835864 -4.7753453 6.0592957 16.21222 -9.802909 3.7403722 -14.21396 -0.9586122 6.695998 5.227557 -2.1760893 2.7697854 7.352199 10.733471 17.908607 1.7578118 -12.734716 -0.7274789 5.314739 -26.45072 15.928995 18.13533 2.5008733 11.763432 15.299497 -10.013239 -7.8440857 7.65413 10.815753 0.87994957 6.974003 3.3377502 21.518757 1.7798712 -8.874563 2.0190053 -0.061827585 6.8793716 18.780844 -20.543072 -2.97451 18.33994 -12.05139 2.3682792 6.860127 1.955733 -13.659618 1.3245676 -7.3150287 7.319215 8.687879 16.559599 21.95172 -2.1220484 -14.356086 5.579032 -10.497004 -10.924991 12.325187 -3.2774835 8.986741 13.316738 -8.864997 11.496479 10.718438 14.6849785 0.106142044 1.4599618 -2.8638515 -2.623896 23.737902 7.226991 -12.472814 -17.752087 3.0736513 2.884856 -8.05955 -2.778751 9.354653 5.600218 -5.4668674 3.8843834 5.2416286 10.419893 8.120425 20.675968 -2.4214633 -1.9358469 -2.8628314 0.08646731 1.452049 9.389125 3.7844129 1.5604037 -13.438442 -2.5201766 5.2295456 6.575615 5.560512 -5.794048 1.2097994 0.496438 2.1535096 5.005747 -7.4181485 -3.4070318 3.1875725 -10.6698475 -2.3408206 0.7915463 -8.536224 1.0615525 15.270829 -2.5072913 -3.9592052 7.6216636 -8.339902 5.549609 -23.43545 -1.5747659 -6.615695 0.4953022 -6.1008058 6.939641 3.4820657 6.208671 -8.246503 -9.071352 4.3812094 1.2733058 17.695831 -1.173938 -7.5280247 1.1898558 1.6530609 -1.1863879 4.476278 -6.408618 7.399876 1.7146541 2.6223752 -1.0147856 -3.173198 8.422497 6.4675946 2.4856074 1.1547571 0.68747103 1.2467477 -1.5420725 7.500475 -11.430891 -7.2973714 -6.871335 5.567396 -8.255786 0.9506335 -7.8938255 13.090577 -0.3451649 0.3458459 -7.793163 9.658096 -6.087167 -7.655358 -1.665745 8.336185 3.000662 7.225187 16.002138 -3.6136441 -10.274369 7.045739 -4.954121 -3.009753 -4.4034777 -7.1054673 -3.6388557 12.39624 3.5042 4.93975 -4.103098 7.014113 3.436071 14.219274 5.3268642 9.663421 -3.8870883 8.50897 -11.942779 0.3235191 4.2280245 7.4561696 9.034579	1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-) is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine.
900	-1.3751938 5.662788 1.4709271 -0.36866033 0.31709936 -11.790089 2.0816574 1.4266741 5.899971 3.5366895 1.5370346 -3.405204 -4.608974 3.2271206 2.0186703 -1.1305339 3.1916218 -4.299975 -12.915833 7.4549036 -4.4256697 -9.557621 -7.974969 -2.735797 -5.3210425 0.6956819 1.7757933 3.755393 0.33106336 -3.6401424 0.9200786 -0.45795506 2.1649122 5.2721624 9.126023 1.7244678 -1.4143276 5.581217 1.2835256 -0.47991437 -5.817916 3.4721775 -1.5356319 -0.6775056 -4.1283784 0.60317075 0.92157215 3.0054724 -0.97681826 9.604461 5.772178 -1.7671156 5.4800215 2.0991774 8.942378 -0.89303505 -1.490497 4.7440395 -2.9928813 -3.1498935 3.1710837 -4.3740106 3.2848885 4.7629385 -3.7553937 1.5212781 2.33734 1.4988215 0.82921004 -2.781436 0.7806862 3.689354 -8.578505 2.5031965 0.134076 -2.3746884 -10.090494 5.6314883 -0.1725221 1.4169035 -4.96993 -4.671407 -3.5267222 1.3743368 2.033016 -1.8214562 6.38661 1.4504842 5.5630956 -1.8635544 -1.4273217 0.0720341 0.948787 2.3996506 -2.1107342 -1.1421896 7.1509075 0.5746232 1.1342915 -1.8113599 6.483442 1.1643721 -8.375698 -1.561765 2.9434912 0.2992596 -1.2923499 0.71506315 2.300353 4.58203 -5.8739476 1.1368171 0.62671846 -0.43600672 7.839971 -4.9718533 -1.7478223 2.591676 5.0680504 4.4979 5.1874785 1.7937367 -8.863266 -0.9814463 3.8116977 -8.89881 9.794101 5.796439 -6.0576997 6.0012956 1.334074 4.1044483 -8.582089 9.730279 12.372044 1.101858 4.6684184 -1.8115246 11.283617 7.877767 -3.0060985 -0.17310502 1.0002284 3.707255 12.7881775 -6.7231255 -4.1691704 10.68643 -8.062999 1.8095224 5.757477 1.9042444 -8.124671 2.0531342 0.10745187 3.1261153 10.793364 6.8097095 11.682026 -3.478096 -9.68589 0.82101643 -7.495939 -1.0829791 3.0945935 -2.893755 15.34136 4.1379547 -7.2070785 -0.19948703 5.14428 7.310705 5.824299 -1.3463144 -1.9080386 -0.7473643 10.12642 7.5622654 -0.4009763 -0.8606837 -4.811783 0.43982324 -5.3909845 0.46577615 2.2999065 -1.1558039 1.9436218 -4.023219 1.5158541 -0.78021204 4.811104 4.0979204 2.903968 1.4287467 -0.48949152 4.58393 2.5498734 0.5214708 -0.8198677 0.5837954 -2.1208029 -2.0910285 4.7401924 7.378218 2.9804144 0.6720583 -0.2749511 0.9626715 1.5333747 5.7864337 1.8428181 -0.69328195 -3.5803268 -1.1715194 -1.8721544 4.1345406 -2.312676 1.5185626 4.7376957 -2.0681307 -2.5685585 -0.35115394 -1.4550176 5.8575263 -2.3048258 -5.395412 -4.976048 2.5077848 0.710215 2.2134142 -0.48728585 2.09328 -0.63802403 1.2111938 -1.6632038 0.26251122 5.490097 -1.4544086 -7.0781875 -3.5818512 -0.81625026 0.27544135 -0.61501473 -2.149965 5.4408226 0.382084 -0.5817887 -3.4567595 -0.6666611 -1.2784151 2.765038 1.8250839 -2.4695604 2.802271 2.5585732 4.3439555 0.06683041 -8.222003 -2.741706 1.9696624 -3.34381 -3.5183582 0.9999846 -0.7423579 1.8947575 -2.281023 4.579955 1.9930135 5.0353875 -2.6351352 0.33406246 1.4510134 2.3301103 -1.591143 8.25505 7.848033 -2.0089626 -5.688014 3.1126585 3.6022983 0.9095313 -1.6826093 0.2284792 -0.018876955 4.8363876 -6.2564025 -1.3714356 -1.943125 5.7169166 0.7626296 3.8523755 -5.357381 8.565762 -2.083608 1.5237818 -8.406134 -2.6357355 -0.06966288 5.5965095 3.5092099	N-acetyl-D-hexosamine 1-phosphate is a hexosamine phosphate having the phospho group at the 1-position. It is a conjugate acid of a N-acetyl-D-hexosamine 1-phosphate(2-).
5651756	1.0592455 4.036963 0.5096215 -4.662234 -0.06418347 -6.1064005 -4.4924192 3.088076 -4.990136 2.9996264 6.503673 -3.1541014 2.7264967 -0.17733294 1.3842107 -3.9004629 0.9696503 0.24469748 -5.0533576 3.735534 -4.372377 -2.6252549 -1.4882121 -6.2658916 -1.3301122 0.59092975 3.7648652 5.2574944 -2.0627506 -5.1969805 -2.350521 -3.0358682 0.6867976 2.5413277 2.1684608 3.440687 3.525153 3.5439823 0.74620247 4.043032 -2.8502803 0.19041723 1.3155231 -1.5691638 -2.9056082 -0.103747636 2.8265073 -1.999449 -2.1674826 0.92932713 5.969649 1.429564 0.96988827 2.447805 -0.31388614 -1.2302756 0.012322664 -1.1350372 -1.891748 -0.4025275 0.4311725 0.9099461 0.7911611 1.4300679 -0.7468073 2.7945 0.09387717 -0.42480773 1.1091094 -1.2380474 1.9296615 2.8569827 -4.2203307 0.45705062 -3.1186876 -1.4378814 -4.4114075 2.61373 2.0906453 4.8276544 -0.6739818 -3.8475463 -0.64944685 1.6674836 -0.29685864 -2.3053834 -2.0909684 -0.59305835 3.0602927 -0.57068443 -0.6453087 -2.150512 0.5433131 2.4810367 -0.665589 -0.4601053 0.31923607 -1.7115369 -4.73667 0.16369759 0.8029627 -1.1081121 -2.9752638 -2.1659443 -0.49533337 0.81410784 -0.3510632 -4.180317 1.4537067 1.1572672 -1.8920606 -2.8245316 -4.6294165 -2.2019854 3.3588398 -2.09202 2.0169022 2.6808321 -0.0009833053 4.071124 2.9803898 -2.3128624 -1.1696401 -1.5781889 4.2111707 -5.3162103 3.0978465 4.27192 -0.31122613 1.052698 3.821629 -1.2088732 -4.79067 1.5059147 2.8488958 1.1823758 -1.2022913 -4.760397 3.9350173 2.766416 0.24314028 0.38386863 0.9085337 3.655145 6.1433487 -6.467191 -1.2211016 2.3541276 -2.495531 0.30784217 4.21027 -2.672138 -5.686433 0.97248447 -0.07970627 -0.59026235 1.7538602 0.3790074 2.7508776 -4.2386107 -4.3001876 0.7841799 -1.0646324 -2.904052 3.9869208 -2.6203964 5.1899805 3.628555 -3.3912575 -1.1573124 -1.4209017 1.2560475 3.003029 1.0623131 1.7985247 -1.9039307 4.2385855 1.0397999 -4.180133 -2.702076 6.3171864 -0.9642242 -4.428667 0.5182788 2.057432 0.67789066 -5.1492863 0.91966546 -1.7917458 1.22442 5.364157 1.3250414 0.636483 -1.506067 -2.9985898 0.7952064 5.235055 0.9684371 0.9719057 -0.57514215 -1.4480097 -4.1840825 1.5873506 3.2151246 -0.66572094 -1.2545604 2.0859149 -0.7996178 4.519706 1.7503836 -0.9017611 3.558026 2.110516 -1.0640786 4.1626987 -0.43348986 -3.3577616 -1.821444 -0.016503632 -0.62902075 1.5163543 -0.16401488 -5.2834444 0.109249055 -4.3671083 1.8685161 2.7023623 0.65461695 -1.6970896 -0.20897765 0.17212719 4.74249 -0.8112514 -2.1545775 -0.6526811 -0.97456044 -0.544386 -1.6088265 -0.7309494 -0.69293296 1.1994656 -1.3486867 -1.5148286 -0.7493603 0.64402664 -1.2565206 -0.2610173 0.56543195 -3.4687033 2.3120017 3.4800668 4.106552 0.83758175 -0.08190404 -2.781419 -0.73132586 4.665361 -2.092473 0.15336633 -4.3022404 0.90708923 -3.9991522 -3.20134 -0.22038448 -3.4941137 1.0171725 0.60121876 1.4214832 2.1008217 0.2712933 -0.6994897 -0.86912173 3.6349351 5.544856 3.319553 -1.8951662 1.6153651 3.3754756 -0.72408575 -0.53299016 -5.480442 -1.322799 -2.1398246 2.5206652 2.6451218 -0.21101823 3.2139452 -0.58154404 2.5821261 -0.18704274 3.8722026 0.88417196 2.790196 -0.69443315 0.48866495 -3.3533015 0.8537001 0.84016645 2.6184244 3.302637	N-cinnamoylglycinate is a monocarboxylic acid anion that is the conjugate base of N-cinnamoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a N-cinnamoylglycine.
51351667	1.488617 6.3974347 3.9325697 -5.1016784 2.8399816 -12.505487 -1.2586985 3.4105625 0.30393636 4.975139 3.6211364 -8.905839 -1.6540632 2.0562673 1.3683479 -5.1297345 1.0870883 1.5008478 -17.393122 5.942176 -6.5148516 -7.681293 -5.5159497 -14.059996 -6.478302 9.001725 1.3633865 11.270139 -5.1696014 -7.0339813 0.49067375 -4.925246 0.48080465 10.81098 13.097697 3.744195 -7.9486194 16.366142 -0.037186176 6.2027454 -6.1881166 -4.731694 -0.28596812 0.69623125 -9.691599 -2.6016319 -1.831992 3.9222333 -1.1399404 14.136564 9.1557 0.82530713 8.566724 5.8453665 11.003794 -5.7313704 0.57619137 1.9643569 -1.2698982 -3.0486896 -1.7169569 -13.028574 -0.00025432557 14.964071 1.790925 -0.6422124 -0.01447057 1.7225523 1.3067738 -3.9682634 -0.20988782 0.38007966 -7.059888 7.1460133 -1.0969148 -2.3262534 -8.8178835 9.33612 -1.3912324 2.5286899 -10.0548 -3.5234313 -2.064489 7.0458546 4.2101316 -1.3242046 4.4297295 3.3615143 12.240588 -6.1833143 0.65944177 6.6181097 5.0197444 2.3380966 0.063534714 -4.202105 5.5085387 0.44818982 5.829777 4.7512827 6.7917266 4.5795436 -8.158719 0.54002964 -4.5980144 6.2445493 2.6794384 0.24461778 3.15956 10.723367 -6.5464463 6.142106 -6.424912 -1.5301131 5.03551 -4.231676 -2.1269002 4.0983186 9.4854355 10.474249 12.70153 4.1308775 -9.967181 -2.1400115 5.7131686 -20.580925 14.0168085 9.792284 -3.7699637 9.137117 10.246727 -4.577735 -6.7629895 11.580239 13.961081 0.69037735 5.901686 3.6849906 15.778998 6.894174 -8.590654 1.937761 1.4415106 5.727093 19.040058 -14.232975 -7.7382393 15.507322 -12.028944 3.082931 6.5936265 1.8851821 -8.737357 3.8492486 -5.92088 6.3885455 10.025954 12.358935 19.742195 -4.056823 -17.393738 2.9705582 -8.095292 -7.193229 8.406601 -0.8310131 16.854519 13.057245 -8.906968 5.7053905 6.5353336 11.175008 1.6722229 0.65136975 -2.4096656 -0.85424805 17.094402 9.069094 -11.503092 -10.605291 -1.8722452 2.1581235 -7.474893 0.08500946 7.253377 2.9808123 -2.0239458 -3.5753355 5.5029454 7.030494 5.0786963 11.879189 -1.2227288 0.99111855 -1.0555918 3.597682 0.18497866 5.8146253 6.4931903 1.4477366 -6.6751323 -3.028793 4.96292 9.330563 2.3998048 -6.3448677 -0.3444367 0.9422843 0.58734256 3.7853174 -3.6357193 -1.5487113 1.355616 -9.443782 -0.80962604 3.832217 -8.147448 -1.0159903 9.069636 -4.4529147 -3.2236965 4.2864423 -4.7634416 7.939244 -17.650414 -2.0325837 -7.6856947 1.0090336 -3.3585799 7.1868057 1.7797463 3.6276424 -3.9762518 -4.6550403 -0.27375987 3.135281 15.62416 0.17465807 -7.871189 -1.3608817 -1.3514279 -2.9891534 2.8398309 -3.1761131 4.7085366 3.0285597 5.2136235 -6.9003897 -4.74724 3.9245806 6.7275963 0.36986494 -3.2562242 2.3775105 3.5949872 2.1636302 5.5788617 -13.412129 -8.2995205 -2.491156 -1.6758826 -7.0586553 -1.8765006 -4.88125 6.6399317 -1.9740953 5.344038 -3.248602 10.7463255 -2.0284967 -4.4144583 -3.9720256 4.8610115 4.798148 7.785189 13.3447275 -3.6404233 -6.922304 8.570562 -2.6599035 -4.3157277 -3.3921187 -3.2913795 -0.8189348 10.895542 1.1791899 0.3906666 -3.0068817 10.509435 5.549911 10.144015 0.7242869 12.184503 -0.5662542 5.4983916 -11.297031 3.7898393 -2.4492934 6.647224 5.9830737	Methyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside is a beta-D-galactoside comprising methyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.
51351782	-0.09121971 2.2215364 0.8065805 -3.5531592 -2.5047355 -6.8081617 0.563182 2.3765035 -1.7529994 1.2498194 3.1473806 -4.612709 0.031158503 -2.0237927 -1.9402142 -1.8224204 -2.3906322 0.14625484 -4.1205854 2.1169097 -5.566588 -4.7905054 -2.7405689 -4.941324 -1.3807318 1.6075343 1.9271659 1.1568538 -1.2872064 -3.834045 -1.2763503 -4.326467 0.26253715 3.5297446 2.0709965 2.5797865 -0.56806177 3.0710957 1.0480514 6.282802 -3.196026 -1.8369544 -0.39785826 -0.11918752 -3.7020454 1.6646082 0.24973598 1.448655 -2.9529433 3.2331269 5.10596 1.3067117 0.85318303 2.7559333 3.0738463 0.3759278 1.4705948 0.53384805 -0.9235353 -0.37356126 0.15124443 -2.6098585 1.6707071 3.0098813 -3.534174 3.0212512 3.152222 0.30381495 1.7085125 0.24264237 2.004827 3.245236 -2.8959293 -1.2032804 -3.1579828 -1.4632444 -3.013204 -0.28570306 -0.4342968 3.8942714 -3.414064 -3.0643363 -0.8074439 2.543645 2.244081 -3.9448404 -1.1620928 4.16404 0.8741841 2.6184688 -0.49595493 0.4160091 -1.0562265 2.2454758 -2.7450793 2.37527 0.47172594 -1.2274338 -3.354278 -0.5656188 1.9334576 0.15876609 -3.1394262 -3.1495175 -1.5913556 -1.6256177 -2.192796 -0.24810083 -1.4285527 1.38536 -0.854241 -2.9671516 -2.3392959 0.63493556 1.5325582 -0.78128445 1.6241691 1.8698311 2.6553805 2.327004 2.0842948 -0.16925535 -3.5636618 -2.009069 0.057525143 -2.2086742 5.292326 5.7821674 -0.9547147 -1.2574167 4.15151 0.97489536 -4.0402226 2.1730533 3.3435118 0.84374326 0.1456639 -0.7135237 7.5935583 -1.3435327 -1.035996 -0.31692827 0.95426047 4.2832894 5.9512973 -4.754468 -0.58927184 2.7725542 -0.35501397 1.2071905 -0.25838047 0.09791969 -4.716022 -0.20134164 2.0862195 0.5009369 5.3153453 1.9652599 2.5187788 0.39173895 -4.746429 1.6918457 -0.13577785 -3.7680886 -0.15365212 -5.4715757 6.016092 1.9614899 -3.8731005 1.5968995 -0.5371071 3.1664567 1.6157453 -0.08998813 0.1567744 -1.3672643 6.691135 3.77976 -3.0351574 -6.3058696 4.3363547 -1.0445753 -4.7183604 1.5509956 2.1499705 0.6027934 -3.3896165 0.64040637 2.7386248 2.9596107 5.019294 5.610918 1.6789993 -2.4048057 -3.3601463 0.77611554 1.828495 1.8011596 0.8730237 -1.1395082 -5.040394 0.38023856 0.58520806 3.1543353 -1.0785849 -1.0618985 2.967798 0.39832354 2.9707859 3.0515096 0.3191797 -0.4357194 -0.14885163 -0.16571845 3.2007434 0.1738327 -4.459988 -2.0729294 3.4887123 0.09215289 -0.3615524 3.0914786 -3.1065896 2.4372027 -6.244105 -0.3558185 -2.3281202 1.9568269 -3.543818 3.4163105 -0.08260068 3.5942197 -3.3766656 -1.2472131 2.4230711 -0.33975264 2.6782904 -0.6301122 -1.6430788 0.26456112 1.3617401 1.0032288 -1.3751113 -0.74840236 1.414793 -3.7755473 -1.4016716 0.7233567 -4.1831565 0.5664067 4.4821424 2.276548 -1.4632752 2.8881412 -1.8613831 -0.24219255 3.0516357 -3.7386932 1.8311875 0.19642743 1.0343436 -3.2443624 1.227615 -1.2467172 -0.01240617 1.3680646 3.2090127 -0.15264529 4.368248 -2.2248738 -1.1013535 0.7581046 2.3364003 4.046257 4.5743337 -0.063932486 -0.13956156 -1.2395018 -2.7865324 -2.121947 -3.1468236 -0.40384257 -0.8068363 -0.337444 4.1871705 -0.72577834 0.35292047 0.30195695 2.3973877 0.048977286 7.3171396 -0.7996777 2.621408 -3.8456903 -1.5976696 -3.499154 -0.8230164 -0.7567156 4.879729 1.9472848	Gamma-carboxy-L-glutamic acid zwitterion is an amino acid zwitterion obtained from gamma-carboxy-L-glutamic acid by transfer of a proton from the alpha-carboxy group to the amino group. It is a conjugate acid of a gamma-carboxy-L-glutamic acid zwitterion(2-). It is a tautomer of a gamma-carboxy-L-glutamic acid.
70698140	-2.396102 8.412066 1.5133305 -4.8983893 -0.59011227 -19.465563 -5.362912 1.9004484 7.672904 2.9879751 8.34467 -10.931918 -7.1951447 18.172579 9.907467 -0.32395446 10.855818 -4.947235 -27.339552 11.649191 -7.38613 -16.917316 -7.673234 -7.9735436 -5.0424504 0.5649873 -1.9301325 12.061915 -1.3652995 -5.5099335 2.418138 -0.99600506 6.397521 7.605822 12.422625 2.6791186 -3.2840314 9.368157 0.33696008 -3.1635716 -8.5083 4.0906954 -0.5898769 -7.817963 2.4682355 -2.3139646 7.0573225 -0.8622716 1.1937151 18.061417 9.918563 -3.3641527 7.0267673 3.482089 6.2460814 5.3897038 -9.574146 2.8087747 -5.8376317 -1.2729285 -0.40882334 -6.7741776 -3.1430357 7.26845 -3.4832451 -1.1730995 2.7500308 5.0210185 -2.3651628 -0.9211574 1.1567018 0.46382487 -6.7482924 4.453622 -0.9668653 -7.8400955 -15.692251 19.821407 8.051415 9.33999 -4.8039336 -8.371935 -1.504734 2.0343125 3.1067529 -3.4394348 4.454522 -2.141726 15.854067 -8.328603 -1.2210428 -7.9473224 -2.864117 0.123878196 -0.24593785 -1.013318 5.458383 3.0233507 -4.8535056 -0.62735236 5.221506 -9.729475 -14.559296 -1.6046757 13.710512 5.6474977 -0.48009026 -5.930483 2.514635 3.2157898 -9.528612 2.661171 0.82278895 -2.059816 19.35774 -10.692508 -1.4877782 0.26386744 9.630564 12.061522 9.003916 3.280523 -12.9924135 -5.255631 12.160052 -19.753727 13.411642 10.245905 -12.982409 6.053757 0.7444853 3.0887127 -15.388879 9.177711 24.42891 10.585553 2.6302998 -7.0899696 12.554365 16.144348 -7.2832174 -1.5042524 -0.18786761 6.849739 21.894121 -10.631866 -6.9423504 9.810711 -12.669694 0.62685853 13.72549 -0.9768363 -19.020588 4.5569434 -6.109795 6.9672527 15.734675 6.0415006 10.986521 -12.277158 -11.415099 1.4516351 -6.2277255 -5.04956 11.681518 -2.984466 28.842186 9.140064 -8.460434 -4.566594 6.2469196 10.385749 10.193878 -4.9730096 -1.1730291 -0.9772808 10.584759 5.6307926 -7.2065544 3.017593 -4.5509667 -1.2993425 -17.526976 -2.976721 4.7085266 -3.8449523 -4.557743 0.20551763 0.040885508 -0.60241234 10.388946 2.021141 1.806293 4.3752866 -4.934376 1.4539609 6.374423 -1.4006859 -1.1524316 -0.98040426 2.4212732 -8.89923 5.480261 11.405375 3.5104804 -0.9078343 -2.496064 -0.6296862 4.883296 7.0492263 -1.3867589 3.284607 -5.2294116 -4.175529 1.5329008 6.222837 -0.93552417 5.304167 0.66826475 -6.4176145 0.91093737 -11.237045 -5.9598365 2.122909 -7.342581 -8.12715 2.8462777 -1.0900134 6.5438538 -3.6273293 4.0743866 9.887005 5.266629 -0.55265325 -7.4974976 -1.7577412 2.9400432 1.3793039 -9.531135 -6.650907 -1.4699022 -8.33194 -8.064464 -0.015689405 7.264952 -1.4495674 3.9544272 -3.8452635 -4.809282 -1.2820156 2.5135179 7.407673 -0.43356544 4.7677336 -0.37957007 4.497209 3.652159 -14.487821 -0.7230017 -3.493518 -7.6493945 -7.4220314 -4.068333 5.055467 -6.773648 -3.25749 2.4433734 1.783186 5.2977624 3.4646935 6.4898515 -4.000096 -1.7252432 13.1989355 19.430002 7.12383 4.1519833 2.456664 4.2291102 2.120985 -10.022996 -11.63139 -5.3299427 8.594137 9.22654 -11.000704 -1.6308942 -3.3206964 15.909585 5.889845 2.1581752 -3.7318559 20.693974 -2.454972 3.6472232 -14.423704 1.8548408 -5.6816955 7.3564095 6.935338	Kaempferol 3-O-beta-D-apiofuranosyl-7-O-alpha-L-rhamnopyranoside is a glycosyloxyflavone that is kaempferol attached to a beta-D-apiofuranosyl group at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via a glycosidic linkage. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase II. It has a role as a metabolite, a plant metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dihydroxyflavone, a glycosyloxyflavone and an alpha-L-rhamnoside. It derives from a kaempferol.
6455816	2.0705535 8.66114 2.3763657 -5.104464 -2.5064144 -1.2191235 -3.1620078 1.0636303 -2.4221964 2.9665601 9.651066 -5.0166674 0.15981737 2.6124954 -1.2123299 -0.84275436 1.4173146 -0.51826733 -14.548759 2.903972 -9.696472 -6.1242986 -1.9600003 -8.525995 -7.492467 1.3644949 1.1233482 10.0392685 -5.8182917 -3.6214514 2.043988 -2.4768772 -3.3576603 7.5728335 6.6556344 6.3797445 -0.4885555 7.4417567 -5.1599364 2.1298726 -4.2756405 -4.34695 -5.275189 -7.008477 -5.597761 -0.09283656 4.5732045 -0.17026569 -1.1208782 6.101183 8.072926 3.1723948 4.8384266 1.9775057 5.1259108 1.1065087 3.6847396 2.5113323 -1.7495309 -7.4073 0.16968715 -10.58163 6.2180147 11.934809 2.9586773 -2.1270645 8.339048 -1.4648603 4.736946 1.2260529 -0.68173146 7.3046575 -7.902454 3.4598076 -3.7510362 0.95450693 -5.8580685 7.088504 5.5118365 5.771121 -5.101765 0.31859615 -0.12558405 3.8974082 2.4414294 -4.692028 5.9425793 6.9743595 17.23629 -3.7267401 -2.2524438 -3.5457234 2.3701797 -0.16300723 -2.4383807 5.6206603 4.2615805 2.1475928 3.7462277 6.5116043 7.3539014 1.1261233 -2.7998204 -4.204274 -1.1761779 -0.98686767 -3.4738104 3.5910308 -0.9748903 8.84428 -6.847027 -5.948083 -9.180781 0.6147971 0.43490466 2.3646781 -7.485075 1.0912348 2.0837793 4.941996 6.018687 0.20428377 -7.755125 -1.3371489 2.7961307 -12.658028 9.317415 10.612625 -1.1432742 6.092248 8.6510725 -5.3479915 -6.1753917 6.3598466 6.3511667 -0.45362312 -2.6928566 3.4957018 13.085532 1.660058 -7.849119 -1.8253703 -0.97193956 5.588251 11.793081 -16.141144 -2.0147607 8.974943 -8.15003 0.38553405 2.1312795 0.37811914 -7.7107625 5.7920494 -2.6934805 2.147364 4.5088186 12.470206 10.634128 -3.2534301 -5.073171 1.0008621 -5.855631 -6.9061584 5.7783127 0.29946938 7.6692553 4.2369833 -4.966936 3.247047 3.4826493 9.942262 -0.19984142 -4.33999 -3.7022357 -3.1905491 14.68983 5.039601 -7.8574557 -7.907204 0.64897776 -1.1370263 -4.9789686 1.1890645 5.3810706 4.110594 -1.1462855 4.8497286 3.5700855 4.835763 1.3495877 9.925955 0.34447923 -3.2181165 3.653019 0.016406655 1.6157384 3.463388 1.3740511 1.8812613 -3.7005367 1.7469772 1.5611315 4.9045053 2.1992898 -0.7483095 -0.84761506 -2.2208436 -0.7253381 1.5384216 1.000079 -1.8129864 -0.72734135 -1.8233734 -2.4011297 3.9732566 -3.6615708 4.2804494 8.595769 0.39775187 -0.2824943 1.7032844 -1.4640958 3.8874564 -14.291458 -1.7642157 -1.8796349 3.6955464 -2.1867163 2.824473 3.1824844 7.5609617 -1.5652262 -7.007148 5.0066648 -2.0399146 7.1695933 1.5369611 -3.8602023 -2.9503016 0.3210311 3.6640754 4.5946307 -4.095276 8.597489 2.0215433 -0.7725925 -1.2569363 -2.86625 3.8555791 3.6758394 2.9375453 3.1880176 -0.40350407 -2.225227 -3.2028987 4.6311183 -6.673728 -0.77914333 3.5484767 3.32615 -2.9041147 -0.67252594 -3.1217668 7.1219974 -0.0144314915 3.6115928 -2.4484873 5.572392 -6.324006 2.0094767 -2.3477285 -1.6175905 -1.4521866 12.835113 9.725119 -1.5815897 -3.6212523 3.4568431 0.8751768 -3.0318854 -1.1282682 -5.791648 2.6935444 13.411283 1.4026685 -3.9414055 -0.14216532 6.4986525 3.547433 5.6443534 1.6233962 13.010071 -7.086891 2.9708886 -11.283718 -3.0116057 4.226567 1.0785381 3.3015547	Pentaerythritol propoxylate (5/4 PO/OH) is a hydroxypolyether in which a hydroxy-poly(propylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. In the diagram, a + b + c + d ~ 5. It has a role as a crystallisation adjutant.
66883654	-1.3551902 3.7189462 -4.6791825 -2.1606908 -0.5803284 -3.7635655 -3.5762925 3.7314005 0.932242 -0.12539266 5.861857 -8.241038 -0.17569502 9.391286 3.3200207 -4.0151997 4.0668955 0.7696465 -11.556632 5.208538 -5.4304533 -2.922004 0.051002964 -6.8595915 -2.064356 -2.398039 -0.4969087 9.085301 -5.4548388 -5.655587 -1.2538655 -2.5436645 2.090195 7.7011056 2.3940475 6.1515946 1.2774061 6.274782 -1.5792016 -0.42937914 -1.014386 1.5914308 0.6403971 -5.495965 -3.9899583 -1.6365356 7.1606426 -4.0596538 0.31043786 4.872017 6.9454784 -0.3851571 4.5328164 5.55424 -1.2350097 -0.72276247 -3.4794915 -5.589703 -4.4668756 -3.401213 0.10436241 -1.4951255 -1.1415234 4.0911155 -3.870586 1.4763343 1.0431638 1.4318004 1.2098243 3.8131204 1.4751946 -0.033217877 -3.0257127 -0.4374805 -3.5180228 -1.7233431 -6.863784 7.9003563 9.020322 10.788904 0.4623959 -3.80093 0.6627201 4.499894 -1.6207373 -2.0892968 -2.2012813 0.62791336 10.740966 -3.5887215 -4.326831 -1.7457031 0.44420555 1.3265798 -1.1408285 3.521967 6.0103135 -2.7743275 -3.1340609 2.8659549 -2.664707 -3.4177647 -6.5023603 -0.22661442 1.4342074 0.95263827 2.0638547 -6.5804534 -0.42247695 6.1756454 -5.0900373 -1.0456395 -5.3619432 -1.7875848 4.483277 -0.023147158 3.765832 3.0030978 0.76021916 8.526998 4.6521244 -1.6763763 -6.6186337 -2.9556863 5.9100733 -8.537201 11.338886 2.6572993 0.33768186 5.458761 9.558991 -3.814915 -8.377194 6.8199463 7.5666623 2.4248068 2.2734826 -2.4787295 5.337163 8.890677 -4.5418324 -0.6338831 -4.0991926 2.0352118 11.051488 -6.9121294 -4.5756226 6.951684 -3.97462 0.6786733 6.1764755 -2.469657 -8.662045 0.16167538 -2.3214612 0.09459233 5.7741284 1.6936958 4.551697 -5.9983516 -4.612608 -0.6946692 -8.305261 -0.7325378 6.6942925 -7.337297 9.623721 7.1894007 -7.6393647 -0.6806261 4.087902 2.049409 7.1636105 -1.0143391 1.6554298 -2.0732265 6.2155414 4.6615024 -3.370905 -2.7281015 5.283439 2.6549861 -3.7916555 -2.2331386 3.8244605 0.20299599 -6.80532 6.551349 0.66889304 1.8263179 7.0509152 3.3702164 1.148249 -0.23859581 -2.2560146 -3.741539 1.3023987 -1.0426717 -0.34833628 -0.4318315 -2.403749 -7.5864077 2.7389956 4.9846025 -0.16647589 2.3935885 -0.0045003183 -2.0572927 4.464946 5.7198834 -4.3886857 4.3000836 2.537842 1.2205161 6.2838893 2.1845477 -1.8519483 3.202431 -2.3649247 -0.90608126 1.0783015 -5.533703 -8.754942 -1.7217712 -9.842769 -2.207075 4.2714105 -2.3958175 2.998852 -2.4616973 2.7059388 11.15781 -0.95174706 -2.81661 -0.445115 1.2824553 2.0969694 1.0789388 -1.3880342 0.314114 2.3457956 -4.973767 -2.2405863 -0.34501374 -1.2102479 -2.1048625 7.923428 0.61953735 -4.86488 1.5562783 1.9939307 4.317637 7.516983 -1.2928588 -7.553084 -0.8848496 2.456645 -5.6543584 2.1304398 -6.7285585 1.4833751 -3.9907956 -4.3873167 1.5929892 -2.1059089 -1.4984436 -0.9157217 1.3191018 1.1112123 2.458532 3.6461024 -4.11746 2.6938426 8.478519 10.154683 -3.8569736 1.9603901 1.240871 1.920599 -3.3566873 -7.8535175 -5.2138143 -7.2199783 5.9089613 7.586002 -4.515515 4.2952876 0.27684295 5.144777 -0.31511924 5.5201473 -0.529244 8.879226 -5.6938524 3.2732384 -5.277319 -0.19028887 2.8024738 2.188953 4.85941	MT-2153 is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and a hydroxy group at positions 1, 4 and 5, respectively. It is the active metabolite of the proherbicide, tolpyralate. It has a role as a metabolite and a herbicide. It is a sulfone, a member of toluenes, a benzoylpyrazole, an aromatic ketone, an aromatic ether, a pyrazole pesticide and an aromatic alcohol.
440097	-1.8822393 13.628791 -4.1564264 -0.43994594 1.5924733 -25.666471 -3.1491287 0.9961807 7.103137 11.751569 3.685759 -12.3892355 -9.664088 6.0374804 5.142505 -4.744963 9.583101 -11.307186 -35.496468 14.87611 -6.8450274 -17.3369 -14.83749 -3.676797 -12.416493 2.8756406 0.40018654 9.626191 -1.2992462 -11.747487 1.4351007 0.74998844 2.1288934 14.251786 23.39562 -2.4182353 -10.220846 13.36387 2.596441 -0.27808714 -16.288546 8.179529 -5.8292747 -1.4178033 -9.101415 -2.541116 -2.500104 4.3056006 -5.33526 22.411922 9.962871 -5.844001 10.879756 0.7918656 18.559605 2.6115906 -8.7363615 9.278709 -10.143253 -6.133985 9.361972 -9.157296 4.901366 12.919985 -9.835516 4.1187916 6.8321433 9.494129 -1.9621727 -6.80964 2.1865315 8.7114105 -21.20852 5.3511086 -0.25596708 -6.9014597 -19.876242 11.973251 1.0280738 12.324492 -12.586336 -10.527971 -11.883749 10.985233 4.1307616 -6.0855255 10.725269 1.7674625 11.611996 -3.4049866 -3.1631942 1.2817318 -4.6638255 4.904962 -5.1311088 -4.9591374 9.409804 -2.3195121 2.7443824 -3.3208275 15.370706 -0.59248596 -17.95818 -0.65611076 14.213989 1.2484069 3.553716 -2.7551184 0.6114732 7.1288924 -12.529768 8.105293 1.6701788 -0.8346156 21.56795 -12.941364 1.4184831 4.8171196 10.330781 10.77539 9.946042 2.0272174 -15.193589 -2.0144594 6.5785575 -22.166664 22.170288 12.339011 -11.65592 11.108583 5.0529156 3.126755 -13.43763 21.993546 22.888117 -0.0976733 6.160408 -4.6563225 20.148813 15.8846035 -6.501979 -4.0290627 3.5918782 3.7196736 25.083792 -8.8308735 -11.3597355 23.023764 -20.542564 2.1266236 11.414593 5.833876 -10.79775 2.5468554 0.97988445 7.2299943 23.689062 12.987005 21.925228 -7.8161077 -21.209236 0.6681515 -10.279683 -0.59314257 8.149107 -5.180312 35.85529 9.947794 -14.691959 -6.255852 6.376007 15.948775 10.688398 -2.0794673 -2.7777245 -1.524839 15.396624 13.589929 -3.8971896 -6.776682 -12.128164 0.47248444 -12.827383 -4.196935 5.1978016 -3.656425 1.3947006 -11.360107 7.604532 -0.7887603 14.2473755 9.778406 4.243528 5.9979444 -3.7623453 9.681668 7.574139 0.7376787 2.7431304 2.0072675 -2.8468366 -6.8297358 8.24888 17.153746 8.522342 -0.28894815 0.4777074 5.5238214 5.386418 13.643684 0.4691225 1.0094976 -7.562114 -8.042125 -2.387247 9.521081 -0.25890902 3.6964285 7.919048 -5.1031446 -4.788812 -8.258799 0.20016482 10.778416 -7.0733047 -9.388977 -12.306682 -3.3197703 0.15825486 7.2681775 -2.6838894 3.377382 -1.8601279 3.7496367 -3.9495258 5.1704025 12.706351 -4.906933 -11.981502 -9.78023 -1.4910796 0.46654975 -1.1218863 -0.20617062 5.8283076 -1.970467 -0.17191884 -7.260006 1.63603 -1.553349 5.588052 0.22170852 -9.083851 13.131771 8.445015 16.525362 0.6034091 -21.23266 -3.1990802 5.531331 -8.595509 -7.637987 0.17562677 -5.406808 4.2404146 -4.2656207 8.618838 10.051592 10.611003 -1.5263413 -4.797866 0.34113324 3.2202866 -0.6179149 14.197855 11.580123 -0.22095513 -6.2399664 7.2647877 6.645807 -0.21308938 -10.806224 0.04137352 -0.47092 10.725541 -14.231049 -4.5469723 -5.1434126 10.506157 0.7936202 5.785833 -13.069058 18.441132 -0.79152614 2.094906 -18.110752 -1.4508035 -0.7808012 10.720466 8.965991	Streptomycin 3''-phosphate is a streptomycin phosphate having the phosphate group placed at the 3''-position. It is a conjugate base of a streptomycin 3''-phosphate(1+).
133019	5.5125275 5.339776 -3.5218468 -3.3811815 -4.399884 -7.9834104 -5.5261717 -0.4482429 0.47311276 9.217949 5.3899403 -9.702181 -2.0562382 9.999463 1.5726507 0.8297014 7.3192163 -4.2750936 -9.909421 6.57101 -9.932431 -8.580117 -9.320339 -3.3709707 -9.798357 4.3104286 0.98148215 16.745926 -1.6501766 -7.144885 1.989743 1.95805 -3.0587053 7.402212 13.063338 0.52917653 -3.974987 4.5754466 -7.446055 1.8000723 -5.5236197 -0.16756171 10.248129 -0.9599621 -3.7984145 -4.2584257 3.4060607 -1.0939069 -1.5881248 7.32664 5.9432936 -3.446555 6.220042 -1.4339498 3.2856872 4.8234754 1.7969984 5.450242 -1.7797709 -1.919749 4.7514033 -10.001498 -1.624064 12.001933 -3.7574534 -1.1330688 3.249018 5.925108 1.17619 -4.62173 -4.957507 4.500873 -8.438227 -1.1756142 3.3852665 -6.6269345 -3.6906674 10.516662 4.7310953 5.958025 -3.968506 -0.22915694 -1.8803921 9.7245035 3.633102 -8.296075 6.3830485 -4.2778773 15.502959 -6.1720686 3.451531 -1.8641126 -3.1090713 1.5162627 -3.0617619 6.4224386 -2.2407424 2.3218503 -4.3558326 0.07059491 2.3555887 -7.811893 -9.033 1.9253362 5.5129504 3.7543564 -7.715341 -5.853934 -6.56375 8.783188 -9.297263 2.0335257 2.3805208 -0.35603994 6.626529 -6.6517925 -0.08224562 1.1106519 6.4349637 9.848942 5.0533504 4.1744146 -4.969587 -0.77152693 6.3743114 -12.627504 11.753459 7.2454906 -5.6973352 7.164755 8.831479 0.36759943 -10.415687 2.6108956 8.646333 0.999256 5.5470366 4.8337955 10.918831 6.2314343 -8.264819 1.3023899 0.8115233 5.5164423 2.5500932 -7.245158 -7.3510427 6.761908 -6.0338955 0.8261975 -2.715554 -4.0674663 -7.7256393 4.334468 4.264727 -3.141544 6.382995 5.5922976 7.401649 -3.4542322 -7.094701 1.9253452 -7.416122 -5.4468765 -10.821509 -2.8526232 9.719317 2.4652379 -5.251483 -2.371742 -1.8437427 5.907112 0.9556842 2.9363558 -3.1860454 -4.9076123 1.4872862 10.898819 -5.8778877 -2.161491 -2.1416245 7.261378 -7.0176096 -1.0738916 6.4822845 1.4278384 -1.3023068 0.07561551 4.5878134 6.660211 7.5970674 8.737999 4.565306 -6.9582257 2.2542446 2.20526 6.8783336 1.8292056 4.1007457 4.392087 3.895454 -0.51273113 7.462455 7.701093 5.32754 4.6276503 3.2880092 -1.0952363 2.1427834 5.340982 0.06717202 -2.70887 -5.8632913 -6.3016315 0.2550327 3.8618853 0.923542 -2.770409 0.049762145 -0.63946015 4.117707 -7.298456 -4.085486 1.6298876 -3.3060167 -7.5515785 -6.3882823 0.65150213 -2.605898 8.381393 0.7620381 0.58962035 3.7335296 -1.2224598 3.735738 2.4080515 5.4540825 0.7791999 -0.25096357 -8.102856 -7.738692 -1.5464894 -2.695726 2.4108078 -4.286518 1.0027156 -1.3280237 3.9344542 -3.4015474 -5.381809 4.202772 1.4360205 -2.357458 5.307024 0.32125062 7.2595162 5.634804 -4.6096425 -0.02022936 4.4246087 -5.9213386 2.3954754 -5.3891873 0.2960629 -3.2204094 -2.6680117 2.97062 -2.1381192 6.2956457 -0.9128236 -2.6468356 -4.038826 -5.1140575 5.842821 9.279007 -1.1509109 -0.27679074 -1.3992965 -0.20809418 -7.625679 -9.60442 -3.3510928 0.647287 1.7327923 3.717937 -8.119383 -12.186451 -1.2093047 10.382535 4.90636 3.4889903 -1.0051364 13.19956 -2.605124 -4.5119224 -13.768247 1.3665512 -2.5292659 0.8302963 5.132408	7-aminocholesterol is a 3beta-sterol that is cholesterol substituted at position 7 by an amino group. It has a role as an antibacterial agent. It is a cholestanoid, a 3beta-sterol, a primary amino compound and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
11831045	2.740271 3.1447582 -2.6334984 -2.067712 -3.5760603 -2.2806911 -4.333486 -1.7021241 0.81289357 4.0365067 2.4543965 -2.9016714 -0.65193 9.0414295 1.4019264 0.7679671 5.1080036 -2.0776746 -5.963144 4.430234 -4.087663 -5.3643646 -5.2380247 -0.45413873 -4.581425 1.0971093 -0.4404457 9.131963 -0.04930738 -3.5255532 1.9668249 -0.42181313 -2.2426572 3.4418495 7.870081 -0.10664895 -0.17913467 3.2483685 -4.0589523 -0.06781045 -3.031852 1.7941214 6.134601 -2.565304 -0.113025516 -4.0467215 2.075471 -1.8395746 -0.37472117 4.1864667 4.7764487 -3.0966861 2.3883023 -0.80902743 2.1217535 3.744624 -0.72901165 3.2765956 -1.2804372 0.248128 2.6448689 -4.7514334 -1.2841312 7.9670143 -1.5454295 -0.58935463 1.11472 3.852161 0.91007805 -2.2447708 -2.419518 2.8885014 -4.5431104 -2.4847386 1.9097342 -2.8007789 -1.9070237 7.094711 3.843449 5.072487 -2.2716408 0.56073666 1.3654993 5.1490965 1.2285645 -5.114835 3.6597283 -3.7169414 10.189409 -4.2153788 0.40856835 -0.7904442 -2.041861 1.0330272 -2.5592256 4.598207 -1.6397004 3.2250185 -2.517829 -0.31143704 2.0487108 -7.097622 -5.048003 0.6478139 4.7057233 1.056565 -2.982553 -4.6285586 -3.3958085 3.0793583 -2.666627 0.29485425 0.38208735 -0.78750765 5.3711042 -3.4232826 1.0727664 0.42866385 2.8504791 3.751623 0.8321874 1.9881303 -1.7580318 0.017589629 3.927387 -7.57752 6.456892 2.2697906 -1.9177855 4.4592066 3.7486734 1.4813617 -8.166226 1.6681887 6.197353 2.137461 2.63209 2.8147304 5.860452 4.642026 -3.4131732 -0.3457381 -3.0300188 0.8865088 0.037483692 -4.378395 -3.003148 2.9669328 -3.4890082 -0.007510878 -3.0966423 -1.5842047 -6.4458184 3.5204306 2.4673104 -1.948425 2.902531 2.8077 2.3288496 -3.0557733 -2.8552268 0.67043734 -3.3327024 -2.4843976 -4.1643095 -0.7492367 5.019818 1.6112621 -2.5091777 -1.6636505 -0.5448305 3.7655888 0.87004066 1.3168536 -2.929859 -2.7240703 -0.4655339 5.2552214 -1.6872869 0.2572579 -0.8471767 3.471458 -3.553866 -0.46628937 2.447521 -2.2445114 -3.06359 2.4721847 0.5920241 2.622996 3.7759843 3.0317974 1.5199323 -3.1694763 1.9846021 -0.7912711 3.0495152 -0.75001806 1.9108683 3.1777163 2.3295066 0.29119137 2.4144526 4.375324 2.0560281 2.099716 2.2632713 -1.22339 1.4273404 3.4826415 1.625045 -1.75278 -2.4183574 -2.3518193 -0.27463803 1.8725061 0.52843 -0.72998774 -0.37179258 -0.36824635 1.4829412 -3.8873045 -1.3223877 0.4579547 -1.3724669 -4.078868 -2.0762613 0.3717583 -0.7067936 2.1479468 1.4392748 0.4129007 3.5526788 -1.7936277 2.4307992 0.6742736 0.77146 0.5155939 -0.6797503 -4.4024105 -3.9728003 -0.34939757 -1.6322855 1.6224152 -2.3056438 -1.306824 -1.3087678 1.926216 -1.9865664 -4.5547667 1.1794988 1.1622231 0.058949113 3.073111 0.5855229 2.9347274 2.1889303 -1.6862552 1.5000215 2.1190138 -4.7968645 2.4760318 -4.3791385 -1.2062389 -4.215849 -1.2299103 0.91231155 -1.6298156 1.2768971 0.6343097 -0.5830339 -2.7783053 -3.411609 2.7869024 3.1841726 -3.2329175 0.47297516 0.77362365 -1.3523197 -3.4132419 -6.6723094 -1.8042209 -1.4310846 3.033594 0.99511427 -5.226001 -6.3852735 -0.54602665 4.0212674 2.940742 -0.61341697 -1.9661813 7.9540057 -1.8426361 -3.623588 -8.777614 0.19899452 -1.9471158 -1.0484205 4.2269506	(+)-epicubenol is a carbobicyclic compound that is cis-decalin substituted by a propan-2-yl group at position 1, methyl groups at position 4 and 7, and a hydroxy group at position 4a, and containing a double bond between positions 7 and 8 (the 1R,4S,4aR,8aS diastereoisomer). It is a carbobicyclic compound, a sesquiterpenoid, a tertiary alcohol and a member of octahydronaphthalenes.
49852452	-5.0609818 11.165019 5.1087527 -0.48871356 2.1209471 -39.021202 3.2701652 2.453744 21.406858 9.118094 4.462131 -10.821235 -16.313316 10.748212 11.551889 -8.913134 5.5194974 -15.006607 -44.62239 21.090462 -14.661214 -27.81256 -19.614178 -10.639202 -15.497572 2.2065492 4.8125134 12.630075 -2.3790174 -11.367256 0.73918325 -4.917836 4.157879 18.17638 27.47354 2.5268402 -10.029667 20.409597 3.2383752 -1.9644717 -17.983212 8.849292 -1.241466 4.755396 -8.528447 0.10583967 2.626866 8.209856 -5.4135084 37.538754 14.638502 -3.8846962 20.507696 7.4583483 25.291769 1.8920388 -9.871932 16.859266 -8.479939 -5.368531 10.835616 -11.838527 0.39808568 7.988738 -14.939729 1.6128893 10.182021 6.6574097 1.4525126 -12.212408 4.258087 4.636395 -17.948051 7.1939716 -2.061081 -12.716694 -33.97007 22.346859 2.5038502 8.76524 -15.440131 -15.175306 -11.159786 6.0074415 8.37501 -5.295994 11.037792 7.621599 16.130657 -4.642364 -2.7809918 0.32982302 -3.3525987 9.165199 -4.939396 -6.2408404 22.883343 0.37180126 -0.5135126 -4.263549 11.965441 0.3332868 -26.81074 0.7570171 14.208017 5.928508 -3.1966906 -3.3377078 4.532179 9.79033 -20.161224 10.030623 6.111913 -4.016762 25.943527 -12.576793 -5.7814636 9.606942 16.464117 18.2868 19.792238 3.8452885 -21.930761 -11.621129 14.543269 -34.4472 32.093178 12.898996 -19.104053 15.81972 1.9783571 5.608277 -20.944357 30.075577 35.16671 7.0990295 14.24472 -7.556577 27.015718 24.595522 -14.394732 -0.65392286 4.1570354 6.126772 42.605934 -12.597183 -14.009044 30.487831 -19.314085 1.5324185 17.198092 4.119161 -13.358489 2.9103415 1.5781561 11.08751 30.61102 15.317953 33.83396 -5.721098 -32.314777 1.7404895 -18.947348 2.2143245 10.940908 -7.682829 47.31875 13.526752 -22.632496 -0.80654985 18.55153 20.799665 16.508728 -4.0145273 -5.602814 2.092113 28.126858 26.092962 -4.438751 -4.1877255 -17.39926 10.39001 -18.757269 0.80020237 3.151344 -2.4632165 4.536028 -12.197618 6.5482116 -0.9171541 14.356702 12.808713 7.541955 13.275862 0.1791248 8.682134 6.105757 2.9397497 2.07067 2.8826087 -4.4627733 -9.668186 13.165156 25.981895 10.832317 0.82849157 -3.50677 0.71336335 0.061293453 16.75314 0.0004916638 -5.5892673 -14.623452 -5.125432 -7.4566574 14.5967045 -3.679647 -3.267679 6.345153 -9.875225 -6.05002 -0.38219628 -6.2693176 16.606882 -6.8929343 -18.62493 -15.98188 7.597928 8.501552 9.566026 -0.10266021 8.979919 4.506324 3.2433228 -3.119074 2.899972 20.947578 -1.8970749 -26.22309 -12.155349 -3.5660708 -3.9016268 -1.0362134 -4.9999804 12.835533 4.69075 8.064208 -15.055627 -5.9231386 -4.1785665 4.713897 8.238037 -7.52787 9.574405 5.923939 14.787098 -0.18347855 -26.372187 -10.030892 4.6024437 -8.939941 -11.889372 6.0897036 -1.8121033 3.977685 -9.664704 10.767669 12.790534 16.1699 -0.33394748 2.3621097 -0.76511425 4.2852793 7.406356 29.820913 22.696335 -1.2537125 -13.2251215 16.463327 9.275369 -2.5520394 -6.806448 0.9697639 4.311517 22.206419 -19.083551 -4.9044456 -8.002642 23.974478 6.697871 15.72212 -13.640672 32.734272 -4.282269 7.7887855 -26.362108 -7.053272 -5.898968 17.762573 8.745596	6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-) is a doubly-charged organosulfate oxoanion arising from deprotonation of the sulfate OH groups of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine It is a conjugate base of a 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine.
10857031	2.7989535 3.6860929 -3.1928573 -1.680459 -3.6608613 -3.4481194 -5.4910455 -0.91689605 -1.5147086 5.0878215 2.9192014 -3.1993241 -0.2077981 9.665758 0.86614585 0.68049 4.6788907 -1.4038191 -6.677555 5.3051753 -5.431573 -4.7730346 -5.1586003 -1.4304982 -5.1939116 1.5066397 0.5621177 9.479265 0.15019292 -2.6093462 1.5038335 -0.38681984 -1.611432 3.4621007 8.436561 0.8526478 0.31317568 2.1929057 -3.7395656 0.57347685 -2.987929 0.77576846 5.119264 -0.24504186 -0.16504556 -3.490292 3.3406346 -2.6452205 -1.3680341 4.8432684 5.284628 -2.582173 3.1603405 -1.2140226 2.3915977 2.7109756 -0.375879 2.4669151 -1.653207 0.9958682 1.3009096 -3.9022877 -1.2971551 6.0660725 -2.0452528 0.7959504 1.6439492 4.547556 1.8963501 -4.13877 -0.99489796 3.9167733 -2.8845363 -2.2581062 1.4822354 -3.3984601 -3.3446274 6.2524695 3.4240282 4.946838 -3.6940904 -0.37103388 1.579253 4.622871 2.071375 -5.5103917 2.767859 -3.8131301 9.207871 -3.9683933 0.5210321 -1.0100296 -0.9241437 1.3566834 -2.675484 3.7566159 -1.6894239 1.4768541 -2.3480473 -1.0912712 2.200593 -6.3484397 -5.3528605 -0.36619073 3.925168 0.79666704 -4.3225713 -3.4511075 -3.001252 2.392066 -4.095429 -0.8999518 0.3029071 -0.23490834 3.976064 -3.972882 0.4016353 2.0575974 3.8776786 3.6080914 1.5716379 1.6779475 -1.3885536 -1.5464118 3.8760607 -7.9463725 7.4941244 3.1485488 -3.3221443 3.3921146 5.235858 1.6833056 -7.0099893 1.6911749 5.305729 0.9351563 3.3742967 1.9945627 4.775946 4.5986137 -2.4535697 0.05711171 -1.52829 2.7204669 0.9281281 -3.4791186 -1.9643008 3.7186909 -3.6745172 -0.2222983 -2.2787223 -1.9324028 -5.4885554 2.202321 2.9675634 -2.961923 3.0918658 2.0778925 2.2324462 -2.6765091 -4.5468903 2.2233396 -2.5456119 -2.464107 -3.5610106 -1.6618159 3.329151 1.7572331 -1.5520182 -1.4782887 -1.5652449 3.4794009 1.1080865 1.4657418 -2.3726382 -2.130611 0.36886314 4.8094378 -1.3215137 -0.13315195 1.1733886 3.987415 -3.175997 -0.6663862 2.816046 -2.3263545 -2.038251 0.030181427 1.576766 2.7889261 3.9918869 3.859236 2.5400746 -3.069624 0.8400624 0.17622183 1.964885 -0.028465241 1.942694 2.776964 2.4811726 -0.62124604 2.9738398 3.7096555 2.752336 3.1432025 0.9927566 -0.7814726 1.7361538 3.0982687 1.30982 -0.47904834 -1.1122234 -1.5519186 -0.2344767 2.0496135 1.298038 -2.151832 -1.5024003 -2.000521 0.9054516 -2.830033 -1.8911586 0.76878154 -0.69765806 -2.3936646 -2.5477028 -0.35453078 -2.5028386 2.390348 0.5115618 0.015113533 3.9195712 -1.349772 3.4101508 0.40036866 0.9221853 0.4863591 -0.20002946 -3.9515114 -4.714892 -1.9188043 -0.7985462 1.1719114 -1.6654736 -0.12078045 -0.9293455 2.0622818 -1.8050457 -3.3308995 1.3038774 1.4481258 0.7138073 3.594109 0.7043663 2.1675081 3.5729601 -2.0609856 0.53080094 2.2917101 -3.749946 1.9212071 -4.257937 -2.2085192 -5.2745395 -0.82371473 1.5361497 -1.6426879 2.5004132 1.8166479 -1.7605146 -2.5266643 -3.5445461 1.2451062 3.0052917 -3.0851007 0.9404657 0.19270687 -0.010867029 -3.3787446 -6.72675 -1.2151487 -0.38002577 3.367243 1.3960541 -4.668776 -6.062396 -1.0949037 4.1302285 3.3955472 -1.0627753 -1.8247697 6.6244435 -2.399493 -2.9633176 -6.5247564 0.09962054 -1.8974246 -1.4319472 3.0850303	(11R)-dihydroartemisinic aldehyde is a sesquiterpenoid aldehyde, an intermedediate and reduction product from artemisinic aldehyde in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, an aldehyde and a member of octahydronaphthalenes. It derives from an artemisinic aldehyde.
46878531	0.2636852 4.170747 -0.096492 -1.8991472 0.2894188 -1.3718383 -4.317345 2.820272 -3.5686834 2.687479 4.3451667 -4.967705 0.7649746 5.3983827 0.19369006 -2.6450706 2.9504757 1.3202152 -5.773886 2.0663018 -2.583745 -1.5300814 -2.002459 -4.1964874 -1.4973091 0.06497284 0.6587892 4.4117403 -2.9509614 -3.2939742 0.16053262 -1.3788956 0.39982867 1.9841893 2.3821692 3.9493332 1.932356 2.015385 -1.0600042 1.6410819 -1.404404 -2.1163952 1.3554713 -1.1619618 -2.461125 1.7290651 3.7127006 -1.3130332 0.57646626 1.0550867 3.2192864 0.33042848 1.900994 1.5586823 -1.7174593 -1.2348669 -0.9562437 -3.216392 -2.1111884 -1.0143119 -1.0766599 -2.1606214 0.6381759 3.0892859 0.02784038 1.5773501 -0.24877338 -0.4610156 0.1407579 -0.5036453 1.2855419 -0.37943724 -0.7051816 0.39179102 -1.3235372 -0.21895202 -1.0758661 4.190875 2.7481072 2.6524081 -0.69067013 -2.1529777 1.4097558 1.4542537 -0.7313247 -0.56411934 1.7428911 -0.07815616 4.746801 -2.4035137 -0.71740514 -0.11735538 1.3406032 -0.94511896 -0.05941753 1.5821885 0.12197175 0.3743383 -0.93241066 1.3993102 0.06412331 -0.7442392 -3.4869533 -0.7960805 -0.8325093 1.3068864 1.2836317 0.38268644 0.7858857 1.5375948 -1.8199066 -1.1010549 -3.0388238 -3.0075648 2.450656 -1.8355907 0.23435032 2.1403382 1.4814105 3.7092195 1.8809361 0.8136548 -2.7713938 0.212786 1.6370668 -3.9931042 3.4316308 3.3214808 0.88695747 1.5367086 3.853147 0.034914643 -4.10928 1.3362544 3.9557707 1.3353949 0.92271703 -1.0107124 4.4119325 3.1454492 -1.4957708 0.8438678 0.50408256 2.2184694 4.750129 -4.161292 -1.9281814 3.6404467 -3.0432115 0.87817717 3.6428375 -1.4142178 -5.3778825 0.3443566 -0.75514853 -0.36350885 2.6269717 2.3886793 3.2887745 -1.9137579 -2.886346 1.6224136 -2.9733877 -2.5033047 3.4577296 -1.8042482 4.6629186 1.971877 -1.3897718 0.28051543 0.98820996 2.0614314 2.3731558 -1.0679954 -0.54524404 -0.64165825 2.9976437 1.3675431 -3.0535207 -1.980069 2.444172 -0.78157973 -2.78746 -0.3776155 1.9832251 -1.0091228 -1.0178 1.1925302 -0.1860958 0.12939277 3.0916483 1.7818666 -0.24914533 0.13943978 -1.1957989 0.5215631 -0.53224343 -0.44715235 0.54785067 0.7934143 0.5632212 -3.3379066 -0.07436676 1.4824624 0.41992664 1.5585498 0.60393035 -0.8060982 3.2053306 1.7618397 -0.19399406 2.4151328 2.5388062 -0.5665313 1.0775144 -1.0338538 -0.47273728 0.52498233 0.24749699 -1.9684612 -0.099951476 -1.6358606 -3.4702358 0.39175487 -3.8527496 0.8061532 1.1510439 -1.3522701 -0.35959297 -1.4031402 -0.10626742 1.7810944 0.42432624 -1.1317017 -0.032130703 -1.1375911 0.47538197 -0.028487153 -0.23389524 -0.0029825568 -0.50744647 -3.5220451 -0.9492273 -0.52010137 2.2621646 -0.16266231 1.5450841 1.297202 -2.1908994 2.782273 2.4415994 1.9457067 2.5131116 0.14797333 -1.0808418 -2.6004663 2.2683015 -2.8511631 -1.1981483 -2.8195827 0.5632292 -2.53157 -2.6954272 -0.47640556 -1.6323968 0.88890237 0.9366097 -0.07811302 2.1307862 1.7229838 0.4233515 -1.4261448 -0.19286126 2.346179 3.9255507 0.26805496 1.0165316 1.6092335 0.82564026 -0.33491758 -4.405961 -1.462463 -2.8577476 1.6232728 3.3197694 -0.76551974 1.0962489 -0.66287184 2.396545 1.8462878 1.1677748 1.498883 4.6905155 -1.1012628 1.5188872 -2.1598496 0.15852381 0.6475092 1.125833 1.842458	1-propylpyrraline is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a propyl group.
51651466	4.5896597 7.8900437 2.38118 -4.1279335 -2.8261335 -7.1204715 -6.318755 0.6542006 -9.038905 8.648292 13.730804 -5.722243 4.090849 2.5457327 2.3622954 -4.8406987 5.9582434 5.306818 -12.795397 3.8640766 -0.91263115 -2.5414834 -1.959599 -8.351386 -6.1737366 5.9015107 2.3446367 12.080268 -3.4425862 -6.7530375 -0.42937604 -7.16683 -4.164956 4.7749624 15.963583 6.104354 0.28422284 9.682369 0.013268154 5.210409 1.0710665 -8.675615 -1.4535851 -0.8681758 -7.748501 3.2057457 -0.035128728 1.750725 -3.13073 5.4767056 9.653329 4.7649517 9.013031 6.878338 4.223185 -5.326518 -2.150233 0.7025302 -0.73523766 -3.7220469 1.5273414 -9.293899 -2.4445932 12.257709 2.0940614 0.3430387 3.3868515 0.3423943 5.4725194 -12.804925 4.66106 -2.2524195 -4.616877 0.533003 -0.5694722 3.3149602 -4.9582353 9.71408 3.5031743 2.4052148 -3.6003807 -0.021501869 2.7826068 11.009719 2.5141003 -0.8125688 -1.3584807 -0.2547052 8.845544 -9.212524 1.8429918 4.1185803 8.079632 -3.146607 -3.976768 -1.1802187 -0.22769696 1.5876566 1.5223912 1.8215845 4.2024527 -0.17119244 -6.867991 -0.8635912 -7.0608306 6.5095015 0.038704805 -0.43986884 4.8640747 7.138187 -4.8287945 1.2200503 -10.996948 -5.5702014 0.606807 2.046672 -8.328587 7.312167 8.316012 9.52123 15.721796 -0.07387017 3.8067946 0.67959404 11.174495 -21.627775 11.250378 13.73498 -6.495481 11.989615 10.006218 -7.846632 -5.823657 4.228862 10.689426 -3.2663307 5.3251357 -0.33863685 11.859316 6.6979346 -2.0809178 -0.6688451 3.8509436 5.5715456 10.378872 -13.899546 -3.4778686 11.587962 -8.246116 -1.3393173 -0.7039382 -1.4159445 -12.189848 0.90009505 -2.2586315 1.8686993 1.0262625 8.407108 15.27491 -4.3111186 -13.458512 6.2543344 -1.6992136 -5.3137474 10.087359 -0.09367927 4.24317 11.475326 -4.903946 5.4934287 0.07398124 7.048525 0.5249587 3.7991235 -0.11526275 2.882649 11.616814 3.861961 -4.4418535 -2.8716612 -0.3126817 4.406128 -5.1038504 -0.17295535 7.4081607 0.4043007 -3.8762176 -2.7217915 4.422684 6.523183 2.4874961 10.052876 0.74588937 -0.23794723 2.3234649 7.4088435 6.586779 3.7511206 5.84372 3.2938106 0.5135398 1.6755127 2.6308565 1.5587686 5.1105547 -5.0043354 0.7947215 -6.1579843 1.9338522 -2.2423396 -3.5641153 1.8481143 6.509492 -10.257755 4.128752 -3.346716 2.663333 -8.952168 4.730405 -4.9990883 -3.9967642 9.11918 -6.40594 4.3471627 -16.037771 3.8817134 -9.736081 -2.8865788 -4.3768954 4.962078 6.1403356 1.0038038 0.17807695 -5.0596914 3.4882236 0.5915592 12.420828 -3.8934016 -9.907637 -7.6123214 -2.1316915 -1.8241652 0.50719243 -2.5142782 0.23619351 4.574633 -2.035633 0.4521929 -4.654755 11.908174 10.66266 3.0455441 -2.2346537 2.1062279 5.9945927 -4.0031166 10.202972 -3.8850842 -10.73138 -6.69942 4.644601 -5.0553403 -3.6788282 -4.05789 1.3853663 1.7156672 7.859091 -3.6262176 10.142666 -2.12638 -5.7998223 -1.1769003 1.6212361 2.4903154 -0.5447526 13.8039665 1.1473926 1.6416578 7.637279 -4.9110446 -7.050024 6.953585 -3.7672286 2.3960867 7.644056 7.13093 0.39968312 -6.5380197 8.350037 7.477658 5.1767654 1.2726941 7.276789 -1.0212926 5.242104 -1.8032683 1.8542588 0.7029995 0.76809454 2.0627012	(4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate.
152990	-1.1588452 4.616204 0.55286837 -2.7656798 -2.398789 -6.4750223 -1.3434205 1.9320529 -0.7879171 1.0388039 1.8084892 -4.975272 -1.1318753 0.94648176 -0.5263766 -0.24160424 -0.3806395 -1.2926601 -7.7319174 3.0700786 -4.461508 -5.0295286 -1.5509076 -4.3447976 -2.2296145 1.4713861 2.0157163 2.0177538 -1.6545433 -4.1696486 0.68994826 -3.2706017 -1.009929 3.1432388 3.2594056 3.2440534 -1.2744603 3.4932415 -2.107573 2.960589 -2.5480735 -0.8550219 -0.87194616 -1.2145896 -3.4731412 1.0112882 -0.35999808 2.8326893 -1.7499944 5.2804866 3.457247 1.4431024 1.6715502 2.234785 2.6833475 0.47977597 2.1570399 2.6284425 -0.882624 -2.1942687 -0.001219511 -4.5092735 3.805707 4.2978516 -1.8464781 0.49874982 3.6089463 0.6973246 -1.0920594 0.5926212 1.367234 3.626913 -2.4512243 0.59469515 -2.362823 -0.4863599 -2.290109 1.6410455 1.0929946 1.9084531 -3.4432158 -2.3150604 0.28578335 1.8262877 2.442351 -3.7618906 1.6979258 3.0264635 5.3686075 0.22373496 -0.081997 -2.4513674 -0.1860209 1.2987658 1.5822407 3.5925932 -0.13978903 0.66349375 -2.8868148 0.4776862 2.835596 0.37762016 -3.5124943 -4.075921 0.5431547 -2.1227868 -3.7461202 4.356373 -0.3833046 0.8204945 -1.7133342 -2.7418013 -2.5631874 -0.72463787 1.9549892 -1.7749759 -1.9907391 2.7672243 2.063851 3.5441806 1.6704857 2.3916063 -4.666971 -0.3901928 0.4684966 -1.7483073 3.8994303 5.7339783 -2.5809379 0.4727757 3.1037447 2.2365682 -3.4445837 2.4623072 5.2069654 -0.87080014 -1.5218897 -0.20677939 8.030108 -0.24631108 -2.6858056 -0.40959054 0.20007083 3.2180789 6.1405177 -6.2760735 -1.1043292 2.610422 -1.7561026 1.3335049 0.5596825 -0.3052644 -5.909423 2.0648422 1.1668158 0.95975626 4.574122 3.8210528 4.9056187 -1.0184141 -3.9679434 0.44686046 -1.1311561 -2.8192656 1.1011549 -0.37305662 6.879683 0.039143573 -1.2176363 2.4478154 -0.100462064 5.1688013 2.1298592 -1.3776691 -2.3151968 0.53468883 7.260591 6.0666127 -3.8481748 -5.6633625 -0.4201797 -2.0576541 -5.4144254 2.495875 3.145477 0.5326833 -0.27100557 0.04591295 3.3210883 2.8664916 3.12418 4.310338 0.5406918 -1.8655771 1.041079 1.8221736 1.9059504 1.8311996 -0.13250452 -1.2338456 -0.65628684 1.4062076 2.0600188 1.7605587 2.0110617 -1.2238423 -0.7841336 -0.098223224 1.9933662 1.4524647 3.5530522 -0.5620148 0.020093009 0.3795781 -0.044970244 2.0217044 -3.301162 -0.6900274 3.9407256 -2.3918202 -1.1158895 1.3642069 -0.3406135 3.6559055 -5.27564 -0.5333314 -2.77549 3.3539543 -2.5803509 3.2200193 1.1126053 1.8477111 -1.4766597 -0.15454502 2.402329 -2.3050115 2.1416984 0.5930162 -4.378908 -2.1087406 -0.5537627 -0.21780823 0.77616423 -1.2026346 5.16217 0.15817735 -2.452795 -1.529748 -2.0091205 1.4744092 3.9764569 2.080254 -0.7422472 3.2821631 -0.35094965 -2.2475677 2.2841163 -2.4910564 -1.0746783 1.734422 1.074841 -3.1899197 0.2882142 -0.8750945 0.09579348 1.145427 2.773422 -0.21986358 3.6855118 -3.177893 1.7254425 -0.014774047 -2.8473947 0.20440699 5.2656803 4.417159 -1.7844837 -2.7827275 0.28877762 0.010900974 -2.1032991 1.3142525 0.9468342 1.0514674 5.786508 -1.0651401 -1.3017508 0.82282454 4.3734846 1.3337275 3.4098656 -1.7582486 5.201007 -4.658772 -1.304194 -5.0548043 -1.4361825 -0.2805309 3.2006583 2.1307452	3-deoxy-D-arabino-hexonic acid is a hexonic acid that is 6-hydroxyhexanoic acid carrying a hydroxy group at positions 2S, 4S and 5R. It has a role as a human metabolite and a plant metabolite.
77797	-4.483021 5.1334877 -5.5120163 5.9230294 4.301629 -1.8345499 -16.703745 -7.1058545 -6.209743 13.373915 15.561294 -0.4679696 -9.818675 18.454315 -11.541064 4.8300157 21.306736 -13.070774 -19.886019 12.312148 -31.881826 0.29040742 11.883715 -8.059943 -16.826515 -2.449605 7.051 6.010009 12.762554 2.2006564 -13.132214 12.845936 8.577274 18.587694 -4.0585504 2.5549462 30.174206 1.8967884 -7.2258105 -3.3081121 -8.976777 -7.260406 -2.0933068 -4.173498 -18.194452 -6.6734447 10.598504 -10.608117 2.4260867 -4.355411 9.442982 20.587273 14.020528 -6.4908986 -1.1336434 17.541836 7.7508326 -12.396605 -7.639916 -10.684722 19.960459 0.06940144 6.4658575 -1.0793592 1.3643752 2.2230263 12.13219 3.0471387 13.579747 3.7438698 -9.233468 10.364341 -0.4356795 4.2050896 -7.975678 -10.398956 5.5182667 2.0703292 21.436388 -12.031019 19.297956 -2.2872128 -4.071317 -0.46299934 12.884619 -13.069564 5.923217 6.9961767 20.870125 5.8895984 -19.779938 -25.197166 8.459881 1.012082 -4.853342 5.024206 17.262878 -3.9357355 -4.196517 14.279152 12.612154 1.2185594 10.227974 -1.4735703 -13.499494 14.611685 -2.9068897 19.668032 4.183996 12.952131 -18.625391 1.6087006 5.0099196 -7.5426793 -16.445177 -8.293155 -22.957516 2.6667857 1.259921 0.30560187 16.833836 -14.91564 -13.2366295 -10.005798 -6.229 -9.956185 19.988214 15.472986 0.54575765 18.05113 9.586667 -13.642943 -24.035313 16.182549 12.966683 12.103855 4.1180406 -8.788083 2.2270637 -0.33869576 -2.1940916 9.604315 14.480829 23.657885 18.117346 -29.411411 -13.298737 15.611951 -11.726701 5.334691 -5.494743 -20.58856 2.5662925 18.71535 -5.6798267 -8.536204 9.974759 16.913668 1.4761639 -0.50075454 5.211598 -1.9316202 -6.6366253 2.3625398 -16.484386 -5.460941 19.87462 -6.3820267 -8.302955 -7.3149247 -5.3238287 2.1759713 21.704947 1.7124538 22.828794 -19.933495 25.549412 3.9513073 -2.9170575 9.854006 21.391264 10.44211 -0.2246306 -6.5695724 20.332333 5.401591 -18.078192 3.0735767 16.59836 10.289663 28.984324 13.008631 3.9476178 -24.621626 4.709723 -2.2948115 8.561404 -5.567653 -9.359142 17.883583 5.787951 7.3207498 3.6098976 5.0908527 -3.6608918 6.162215 -13.558663 -10.935853 10.371974 6.575628 -8.868399 7.6885676 0.8695375 12.873451 17.946653 11.43178 -10.530325 9.130713 -21.428015 -1.7986056 11.330691 -9.419591 -10.955286 -16.539394 -10.124534 -10.485769 -3.4876833 5.2156997 9.026317 1.7222612 13.338294 32.33872 6.5514803 -5.214908 2.4451513 12.861977 -6.3411345 12.514091 3.4875584 -8.259812 3.5859795 4.293013 -3.042862 21.63618 0.71292305 2.5513926 16.324451 9.055515 -19.993355 -3.6525302 4.2991347 21.756985 23.697481 1.0158421 -22.260143 5.5849547 5.2219367 -15.0813465 3.1719742 -3.3246894 -6.295473 8.308153 -4.255044 -0.8575467 -6.739271 -13.924426 7.346076 -3.0051446 5.6114526 -0.5543275 7.4824038 -0.3093181 16.036167 4.047819 33.391506 -8.132045 -0.5263646 -0.23035878 -3.0928564 -8.79195 -21.642479 7.0027685 -24.278362 8.65096 11.079514 -1.1476109 -12.662235 -22.216234 -4.709952 13.515171 17.116224 9.518985 15.495361 -6.3095226 7.559128 -22.17682 -1.7694035 29.16345 9.617575 6.6448016	Sulfluramid is a sulfonamide obtained by the formal condensation of perfluorooctane-1-sulfonic acid with ethylamine. It has a role as an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It derives from a perfluorooctane-1-sulfonic acid and an ethylamine.
66093	0.040249705 3.2356083 -0.35952142 -2.362784 0.5779163 -3.6813648 -3.6486783 2.6710756 -4.1044703 2.2413654 3.1276188 -3.1989832 0.75510484 0.60436785 0.8948134 -2.4240463 1.3027071 1.1143534 -3.9834628 1.0916348 -2.605176 -0.9504487 0.5229532 -4.295189 0.74285877 0.19941857 -0.43436217 3.769026 -1.6429077 -3.9378471 -1.4485911 -2.676979 0.64511335 1.8544528 -0.045209322 2.7770278 1.4405341 2.724271 -0.17292282 2.390491 -2.0949848 0.251438 1.3623142 -2.1896603 -3.6308644 -0.91606563 2.567088 -0.53630054 -1.0010159 1.9925803 4.0295763 0.86344075 2.004545 2.215322 -0.9523736 -1.9480664 -0.7841232 -3.7550817 -2.1588118 -0.021687824 0.031237558 -2.115758 0.6022777 2.5414145 0.30948037 1.6178365 -0.83451366 -0.9034565 0.30776316 1.4400069 -0.27965823 1.4654186 -2.2699556 1.3444824 -0.9761132 -0.7769562 -1.7346716 2.325954 1.4058163 2.7213197 0.48817602 -1.6210595 0.58602685 1.5732653 -1.1642299 -1.2073684 1.5623972 -1.2013048 4.057015 -0.6470538 0.18237813 -1.1907729 0.80515325 1.1814764 0.50670046 0.68086445 0.16244723 -0.30191788 -2.2044332 -0.13433461 -1.2902474 -0.19649374 -2.2731671 -1.2855748 -0.49772263 1.3685886 0.51550764 -2.28494 0.81755453 1.841136 -0.5344644 -2.018204 -3.9382548 -1.2713686 2.0367103 -1.1430548 2.5062249 2.029349 0.63038135 3.113471 1.5359764 -0.30625623 -1.9975843 -0.6100944 3.454845 -4.1004853 2.4432983 3.5312142 1.5188855 1.3612374 4.6228795 -0.44828084 -4.10344 2.0289078 2.4965558 1.0762135 -1.4385935 -1.8023943 2.0220373 2.2775853 -1.8756912 0.33224416 -0.549403 2.2574964 5.5493016 -4.814884 -0.8173818 1.6490914 -3.3370802 1.9170474 4.0756235 -2.58263 -6.170629 1.3540772 -1.0005326 -0.099949986 2.0405178 1.0224733 3.136262 -3.8198884 -2.8187888 -0.17578956 -1.8871716 -2.628272 3.0108569 -1.2101958 4.87782 2.9058306 -3.164692 -0.5288759 0.5000267 0.69351155 2.2859688 1.2006469 0.966617 -1.6716924 3.8983262 1.1729395 -4.678758 -3.209725 4.59373 0.26164186 -3.2011247 0.17262512 3.0769632 1.4289241 -4.0651956 1.8086197 -0.87931764 1.7368724 3.0433922 0.97096026 -0.74322695 -1.3922435 -2.868855 -1.3195806 2.6934385 1.8626379 0.11635542 0.14126992 -1.4536697 -4.649134 0.88990223 2.3819003 0.23891021 -0.4126885 1.4119627 -0.5612317 2.7344713 2.1866393 -1.2333088 2.99232 1.7928772 -1.1622427 2.4950578 0.078315996 -2.8077939 -0.09041696 1.3228574 -2.0455518 0.76028764 -1.0081853 -3.8573003 -0.45680887 -6.261377 1.7016655 1.5994282 -0.15150261 -0.92039233 -0.4570752 1.4973919 3.8111248 -0.42718396 -1.8825064 -0.37292308 0.6562766 0.5190766 -0.439293 -0.20144455 -0.65365183 -0.5200088 -1.342439 -0.8045708 0.32354924 -0.77538747 -1.7092193 2.1967206 0.039556082 -3.1533523 2.311286 2.221977 2.9564228 1.0422227 -1.0706272 -1.5582426 -0.21103409 2.6750038 -1.6197894 -0.740432 -3.7715733 -0.019361839 -2.1371148 -2.8727796 -0.08673345 -1.00908 -0.34048527 -1.1807082 -0.45965716 1.7422266 1.2496076 0.25458458 -1.9998001 1.9846762 3.9390626 3.6725752 -0.67564434 0.32012585 1.845603 0.48735785 -0.50201195 -3.8060696 -2.3862722 -2.0194602 2.2980077 2.341057 0.010187939 2.9530354 -1.0556827 2.4815488 0.0012032539 3.0180209 1.8903921 3.0953407 -1.3137311 1.3975022 -3.1165543 1.6614107 0.1699956 0.70899 3.5556235	Valerophenone is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has a role as a volatile oil component and a plant metabolite.
42586	0.8655051 4.260617 -2.4839315 -4.795866 -2.2195268 -3.178271 -3.2549982 1.0763689 -2.2054882 2.2375042 6.3897524 -6.377378 2.4558952 6.7388296 1.3627775 -2.7093275 2.750041 -1.5216582 -8.726122 5.337783 -2.4626923 -3.2499492 -0.5464854 -3.998913 -1.7858008 -0.95266473 -0.11521372 7.435747 -1.6880059 -7.0791874 0.90496325 -0.4978215 -0.9494711 6.341854 1.7469488 5.3472576 -1.0712651 6.18176 -0.95541996 1.9714729 -0.72308064 3.6554742 1.5940378 -5.4971223 -1.5953292 -2.1543612 4.1238203 -3.4623039 1.3462765 4.157386 5.2198267 -2.1878529 2.0037725 3.3088393 1.507838 -0.37703794 1.2399408 -4.449015 -3.6584978 -0.9122916 -2.6860723 -2.0999563 0.68333554 5.2637687 -3.7910378 1.6260082 0.5317304 1.6402617 1.2922759 1.7592077 -0.22209297 2.5492964 -4.490456 -0.22320347 -2.5096662 -1.4084061 -5.107609 4.328065 5.029187 7.660738 -1.0970663 -1.9620209 0.67768145 2.4679067 0.56468487 -2.5296 0.60536695 0.8346324 7.0540876 -1.9851041 -3.8357165 0.4068569 0.45766383 2.8882945 -0.013081595 4.2856417 1.911624 1.0458062 -0.18017696 -0.28243136 -1.2543762 -6.22695 -4.02579 -2.1330554 -0.19547114 0.33444005 -0.26192302 -7.83473 -0.5443254 3.8695903 -2.7660375 -3.0621586 -6.3967896 -1.6695292 2.236033 -0.94071066 3.6460137 3.277527 -2.0109258 2.485251 2.8504245 0.6698091 -2.6990883 -1.8755875 4.075377 -8.860472 7.673914 2.18538 1.1683913 3.7743464 7.684266 -0.24080572 -7.9515796 5.76686 3.8490453 2.1366234 0.14216062 0.93655205 5.798311 4.791822 -3.8921366 -0.05250244 -5.7649946 -0.8544832 7.3295784 -8.530657 -1.4655659 3.734331 -3.591329 1.4684871 2.6912308 -2.1863036 -8.43925 2.5528064 -0.5453929 -0.9802401 2.900257 2.4636517 3.4298315 -5.179866 -5.2591233 -0.5732355 -5.2907295 -3.2629385 2.2341385 -3.1082354 8.446627 7.5938473 -5.3396583 1.3480214 2.4164655 2.6306398 4.2454267 2.8622968 0.6872386 -4.311227 6.643087 5.9779105 -4.781245 -2.978849 5.4874554 1.9386714 -2.9702878 0.7180228 2.2398686 0.35905358 -6.724422 6.0414033 -1.1245997 2.0655193 3.793446 1.8974327 0.5224917 -3.7364228 -0.8262788 -4.1123757 1.6988113 0.065986305 -0.09770839 0.67307144 -2.351212 -3.3310442 0.8461007 3.7862415 0.35706708 0.7446668 1.6447864 1.3156211 3.563682 4.758748 -1.4807024 2.6067898 1.7746675 0.447757 1.9472141 1.41779 -3.2665071 3.9037604 1.5523432 -1.2515315 0.24333885 -2.6247005 -5.3602405 0.52010417 -7.4499874 -0.007999808 5.4075785 0.41500032 -1.1582023 -2.101571 5.5439906 8.327857 -2.8343873 -4.839874 0.18941122 2.1349797 -0.8164624 -0.14589548 -1.5320163 -0.30084407 1.0839669 0.78861564 -0.91595185 -0.047460556 -2.4333992 -3.8909292 1.7782114 0.9114177 -4.3439713 0.595855 0.0837558 2.4885354 2.7349758 -2.0439045 -2.0631468 -0.26499653 0.93277603 -1.1505998 1.2291528 -2.965834 0.9116324 -1.939204 -2.7617378 2.2346942 -1.4060751 1.3897636 -1.0856508 -0.73780537 -0.9449514 1.6881975 0.06932819 -2.3318098 2.568564 3.2519126 7.385373 -5.2260027 1.4334053 1.599545 1.4388103 -1.2074971 -7.7190104 -3.4456851 -4.8272653 5.5465684 3.7447252 -0.95848805 5.0083857 -0.08377884 3.3142076 -0.7167141 3.7540703 0.47785452 6.998865 -5.479127 -0.51701754 -6.5649657 -0.513401 2.603086 0.5540682 4.9017305	Methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate is an alanine derivative that is methyl alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group. It is an alanine derivative, an aromatic amide, a carboxamide, an ether and a methyl ester.
6954	2.9980536 8.55912 1.0281943 -3.1120257 1.0801198 -9.355233 -5.822175 4.248719 0.91884303 3.2416625 10.642644 -6.8804293 0.6487374 2.8545024 2.4588156 -0.55152845 -2.190071 -0.13787587 -6.078095 4.092344 -6.6490297 -7.732935 -0.6123452 -4.4867153 -4.6487074 -0.30000177 -0.50881946 3.9889202 -2.5090163 -3.187624 -4.1211596 -3.482586 2.3029337 1.8586097 0.24173059 5.8487883 -0.8633188 5.8501797 1.3023512 3.4144382 -3.3255455 -4.004901 -1.0285854 -0.73974395 1.1392708 3.1535141 7.178881 -3.9553363 -3.896188 0.02353488 7.641065 -2.012302 2.7526076 5.3379393 1.8644645 -1.6635103 0.4970582 -0.96476823 -6.455217 0.8262938 2.1278472 -0.25902104 0.13639936 -2.2432048 2.1836483 2.6497703 4.9533415 4.322714 -0.16389088 1.189403 2.2194767 -5.548846 1.9917326 2.3901827 -2.9403465 -6.2458673 -1.2322102 4.0153856 11.053911 -0.7675162 -0.64139175 -8.645488 -3.5431 -0.4942302 2.9798102 -4.869183 -2.3306437 1.8817949 3.363978 3.179739 -0.51017696 -0.9158976 -0.9538608 1.3224028 -2.2407925 2.3770213 5.5529475 -4.4660063 -2.9940152 0.89622164 -1.158669 0.60268706 -3.1474178 -1.4985411 -4.0835342 -1.329339 0.50520456 -5.559366 6.218895 -1.2281862 -9.191318 -0.8255656 -0.035330452 1.5316979 1.5921317 -1.9922733 -7.2514257 -2.454409 1.5120654 5.1682835 6.1505184 -0.87629247 -5.974891 -9.942697 7.1674013 -2.1047873 4.975901 4.898038 -2.875712 0.889025 -3.6553118 -6.610978 -5.321002 2.4620845 0.6093081 4.417105 2.6265583 -9.709954 6.1263385 2.1746755 3.8905551 -1.602533 -1.9176503 4.864312 8.560467 -1.8547639 0.236334 8.830412 -1.1609837 -0.6437267 4.3036075 -2.4267015 -5.5404706 -4.3690357 1.6846744 2.2805116 4.731927 1.0462214 -1.8823432 1.2811048 -4.232473 1.2150054 -5.2798758 0.6147328 2.9741564 -3.6704397 6.682849 4.9579306 -7.2260256 -7.3076572 4.054032 2.9070697 5.2298584 -6.8490367 6.119094 -0.86250496 10.910266 4.3431787 -3.485091 3.3114393 1.3366507 -0.41431892 -6.6877317 -3.093274 -0.42203796 2.0012174 -6.1836143 4.5289125 0.70290625 -0.27438015 4.780351 4.912233 -1.8538003 -2.4903674 -11.501739 -0.6723505 2.6779342 -2.0037932 -2.559685 -1.7598044 -5.471828 -6.08652 5.0477715 3.67419 -0.17125148 -1.7993448 2.1392665 -1.9872496 3.6351895 6.0604525 -4.320196 5.512331 -1.8167069 4.2342043 1.7819551 -4.161361 -0.37042254 -0.12571132 -2.0043092 -1.2736509 1.6182811 -3.0582874 -4.0643497 -3.16242 -0.8125913 -3.1014774 13.576192 -7.507216 2.8359659 -7.1942706 0.76975036 8.253191 2.6284876 1.1234702 1.4821604 1.2474922 -5.652953 2.9369872 3.7365282 1.2335497 3.8145607 -6.0023694 -4.6121664 1.6946104 3.135612 -1.2140677 7.1597376 1.2337625 -4.681949 4.2195425 -1.0283238 8.0464325 7.935722 -3.6330605 -8.038573 -5.188678 4.867418 -6.543259 2.0103986 -8.090353 3.9484334 -3.8708837 1.2563803 3.344206 -4.39288 -1.4526157 -0.19218144 3.4934542 4.132316 4.3239784 3.5876923 1.910416 6.6561685 9.5721 10.750821 -3.4468362 8.402792 0.6582302 3.7049108 -1.3174202 -7.8334928 -3.9897442 -5.177331 2.3083909 6.152473 -3.1640806 1.711754 -1.004699 1.5111734 -0.34335178 8.197105 3.6410167 2.9358206 -4.847905 7.715947 0.032791905 -0.36213422 -1.564821 3.7801173 1.4985287	Picric acid is a C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions. It has a role as an explosive, an antiseptic drug and a fixative. It derives from a 1,3,5-trinitrobenzene and a phenol. It is a conjugate acid of a picrate anion.
86290118	7.6337094 12.797893 -3.3803554 -11.062903 0.078822196 -4.6537533 -14.299641 10.804556 -6.5800786 6.721169 10.931168 -16.610233 -1.8719287 15.264756 -2.0177033 -7.2903056 10.112991 5.114254 -15.952549 5.747601 -11.104876 -3.3372056 -7.641229 -17.276121 -4.743496 4.67102 1.9292917 17.856073 -8.194508 -6.285015 2.124111 -0.14853297 1.5612645 12.446375 8.991265 5.016268 0.6341666 15.855811 -4.2042303 1.0812204 -6.8453135 -6.3960557 6.5724707 -4.9701753 -10.386663 -1.0713174 6.4372044 -4.6971717 0.2819484 7.035385 11.327592 1.8376423 7.3737383 7.6350594 -0.46384227 -2.7408879 -1.0878619 -5.945461 -6.5237036 -3.244739 2.0684812 -11.66665 -1.992715 16.397133 2.3283021 1.5999537 -2.1990814 0.54237914 3.8599195 1.8076978 -1.4420347 -2.9275217 -6.247293 1.8284634 -2.7964604 -3.1746101 -1.5392392 18.834652 12.783886 9.627733 -7.9006906 -8.915263 2.6544843 9.593332 3.280082 -5.558978 5.9454355 1.9701229 23.195715 -13.095172 -1.8888999 -0.586004 2.3537898 -2.2075176 -3.391935 5.024241 -0.88253826 -1.1509503 -0.8570238 9.55787 3.1943038 -7.322532 -14.830544 -2.1331592 -2.6519496 8.748932 1.6531321 -2.9867003 -0.440713 11.291515 -7.7748756 5.5458426 -5.814693 -4.0417833 12.255407 -10.344503 -0.12578426 4.2498174 10.314466 17.440111 11.700093 1.8542099 -14.559324 -1.382435 10.442816 -19.633715 16.920727 12.572295 1.4420758 11.151902 16.485683 -4.44455 -18.828457 8.910215 21.190207 1.6757982 7.417296 1.6109227 14.983605 9.310609 -9.7591 -0.22429582 -0.10566783 10.385339 14.916713 -15.654212 -10.309021 17.071085 -14.761501 3.8003933 8.244494 -2.5006058 -16.011957 3.4364417 -7.8015375 -0.39659768 11.182214 13.144533 14.621539 -8.339149 -12.419845 -0.23109427 -16.034544 -10.638699 5.422891 -7.883483 18.037514 10.992166 -4.5582337 3.7263532 0.20061685 2.8291764 8.719358 -2.3446097 -0.72341216 -2.4196858 11.380281 6.770735 -13.470357 -5.316226 8.750709 2.1578279 -7.601711 -0.12739436 12.148045 1.1910408 -4.077692 4.5983634 4.851866 9.134893 13.824852 9.974689 -1.9048023 -3.5463204 -5.4864097 -0.93268335 -0.5141331 2.403826 3.476174 4.4327564 0.9333676 -7.527803 2.9815784 6.8503194 2.5002842 1.5616235 2.517344 -2.3223124 6.1684713 8.430632 -3.0138373 5.0285373 7.165966 -2.7943935 7.703744 1.5714643 -3.8993006 -3.0951424 -0.6738172 -2.3390734 2.4171157 -8.725161 -12.461595 -1.8678505 -20.092285 -2.1990917 1.6848731 -7.2160683 -2.4180727 2.8226194 -1.3976705 4.970622 1.3099797 -7.663831 0.7208828 5.0366096 8.919205 4.4189973 1.3813622 -0.31942767 -0.28125098 -14.09807 -7.246505 -0.3921264 -1.0322777 -0.31697074 8.833032 3.02635 -9.48352 4.407994 11.686083 4.1337905 7.515775 1.7091079 -5.4909725 0.99112344 10.708504 -13.646318 -3.7793808 -14.494068 -1.160377 -6.9303493 -7.5865293 4.073533 -5.4965568 -0.7246846 -4.441961 -6.8508673 8.90137 5.044517 -2.661785 -3.8307593 2.2001033 10.171724 15.112717 0.48794985 -4.204718 -3.439892 1.5433396 -8.2890415 -15.768243 -7.9714065 -7.7250094 3.3494208 8.711762 -3.4716222 1.4164836 -4.159113 9.914709 2.8770278 7.3461795 0.4534135 18.345476 -2.8471558 5.1091366 -16.320833 6.744115 -0.23520441 1.86578 10.39904	(S)-paliperidone palmitate is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (S)-enantiomer of paliperidone palmitate. It is an enantiomer of a (R)-paliperidone palmitate.
159663	6.082983 4.387184 -2.4023054 -0.9957006 -3.052577 -7.3237667 -5.25123 -1.0841774 3.4563146 7.4906583 8.081922 -5.2987323 -2.7626932 11.090958 3.0699847 0.012793019 10.226739 -2.3288352 -9.896111 8.3255415 -7.639697 -7.475299 -7.734224 -0.71138036 -8.27173 -0.07165162 -0.2967717 14.586235 -2.3552108 -4.01869 0.3312384 3.3857658 -1.4076217 6.9723806 10.27598 0.36770922 -2.4283674 5.2134 -4.8425 -1.6374432 -6.014132 3.031009 12.150656 1.3067093 -1.3120267 -2.8298552 4.931009 -3.232984 -3.4956732 6.9266887 5.0286174 -3.3012855 6.468387 -0.6218009 1.1248369 8.418418 -2.061281 7.0272646 -3.0163898 -0.17518158 6.8780227 -5.27293 -3.7114828 9.451871 -5.8685617 -1.6128212 1.8051264 4.2759705 3.8221316 -3.1576657 -4.630219 1.1707375 -2.2845423 -0.94257796 4.5136642 -7.154059 -3.620612 11.603951 5.6600814 6.65159 -2.3066952 -3.3765142 -0.5853744 7.9424105 1.9720863 -7.5948176 1.9043881 -3.382997 12.366815 -5.567142 5.264893 -2.1782598 -6.02953 3.4828527 -2.7012901 4.7280636 0.28800583 -1.0158491 -4.054278 -0.7509121 -2.2274377 -8.688808 -9.345323 1.6062374 7.0071096 4.2558017 -8.915966 -9.991337 -5.7908363 8.051493 -11.969813 2.9409091 7.9782324 -0.7442292 7.478357 -5.3332005 0.09352818 0.0014471114 4.252489 8.8429 3.8508158 3.2884877 -5.693562 -6.075714 9.508772 -10.316145 10.8975115 2.1996524 -4.145558 8.6459 3.4547765 0.87075174 -8.438279 4.243005 7.2376847 2.5362203 8.887215 2.8344321 6.2606535 7.925268 -7.199549 0.38408753 0.8467294 3.5874934 2.5239213 -1.6500286 -7.5691433 7.27469 -3.4607456 -0.08541326 -1.4023076 -2.7081633 -2.392039 -0.73795605 4.039729 -0.9545077 5.9423976 2.503729 6.175423 -2.8783994 -6.8690877 1.1340865 -9.518921 -1.0630043 -11.017892 -3.0895185 9.745166 1.0829493 -5.524059 -3.5166543 1.376637 3.3125696 2.4063365 0.83003193 -3.0852046 -1.2029923 0.9571276 9.143812 -1.5585301 3.6947765 -3.273517 9.162493 -6.8493137 0.7785195 5.2965803 1.0352093 -0.034975797 -0.8304456 3.1680377 2.3058395 7.979843 7.2331657 6.8583007 -4.387112 2.1620374 1.198233 7.429648 0.13489549 0.9610011 3.0091324 2.829488 -1.7568629 7.9055157 7.727351 6.458843 8.066675 2.2835991 0.61318654 1.0930489 8.079795 -1.3133491 -2.0870998 -6.1558228 -4.6987896 3.0290158 3.2041764 1.9150008 -6.4730616 -3.7299614 0.9208703 3.675231 -6.53684 -5.1622143 0.9494276 2.3339205 -9.045055 -3.068915 1.9259942 1.5082796 5.852041 -1.0244939 0.328565 5.859804 0.96701545 0.5829159 3.643612 5.32466 1.7557839 -2.6678 -7.583838 -5.43934 -3.7076519 -4.1268296 2.728701 -6.5888205 -0.6569158 2.2247167 4.1462884 -2.7767408 -5.5946145 1.8074186 2.0768178 -1.0655752 1.563017 -1.8669486 7.468465 5.748879 -5.7944436 1.6572871 1.4924852 -6.097788 1.8744159 -3.3278499 0.6657883 -6.680343 -7.4360723 0.12594281 -2.2508883 4.9943404 1.2614185 -1.5693619 -2.3278887 -4.3487616 8.309172 9.953778 -1.3611305 -1.7392181 -4.6645412 -1.0690312 -8.347098 -9.697319 -5.947762 0.12397326 3.27179 2.387266 -10.139572 -9.178394 -2.2685676 11.67582 4.1191373 3.1098125 -4.681665 13.885539 -0.34338722 -2.822257 -10.118335 0.812116 -3.6771333 2.8789892 5.4817133	Androsterone sulfate is a steroid sulfate that is the 3-sulfate of androsterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a steroid sulfate and an androstanoid. It derives from an androsterone. It is a conjugate acid of an androsterone sulfate(1-). It derives from a hydride of a 5alpha-androstane.
24892782	2.886476 16.847265 1.1195315 -3.1525145 4.4908066 -19.014204 -1.6069477 11.687078 8.911941 8.669223 9.66362 -11.524819 -3.9345574 12.711047 6.4272685 -4.414782 5.492935 -1.7447878 -25.69504 10.09584 -11.407626 -11.943472 -17.744726 -6.5587673 -12.94276 1.4338195 -0.6427922 12.508446 -1.9571531 -8.418629 1.2459253 3.539803 4.776592 5.9082046 17.074718 3.2846963 3.1108456 10.429904 2.4688532 -5.9485717 -7.758228 3.650807 -5.0633497 -6.173914 -11.679427 1.3449101 5.5277905 1.1762532 0.3592115 7.8373847 13.895003 -4.5605707 9.363473 8.403422 13.5824795 -4.771698 -2.918069 -1.3972832 -8.977537 -9.326949 3.7741847 -7.156716 7.447797 9.969812 -6.2481484 1.668402 2.2592626 0.28152344 5.3500466 1.3383151 1.8212787 4.7647014 -16.174274 5.933931 -0.53103393 2.8235574 -14.207052 10.382661 2.8158994 1.8460441 -4.344552 -6.3595686 -0.3876855 4.2597675 -1.1129601 0.0102903545 12.333163 1.3345453 10.509792 -8.270079 -3.5423055 -3.638976 6.4367547 -1.3218247 -4.188741 -0.9160939 11.497292 -1.9662306 4.282796 -1.3050506 7.7036934 4.3404207 -13.629847 -2.499673 2.2197077 -1.3580154 3.3186746 0.3854164 5.912669 13.179111 -11.105225 -0.894737 -4.719647 -2.860998 13.331585 -5.4775047 -3.1199505 1.9530059 12.640616 10.075064 13.271138 0.27822188 -20.326942 2.1421435 8.700591 -15.297191 22.130566 10.918682 -4.565827 13.63245 5.176323 4.1592116 -15.7516985 14.892777 24.01326 1.4865193 8.973862 -1.5110335 20.346836 15.189812 -1.1351839 -2.5634642 2.184864 11.315907 18.098352 -15.578137 -5.7777963 19.333433 -19.597122 3.7855504 12.214156 1.7301178 -22.349712 2.400967 -2.0013824 4.1677594 17.056988 15.923157 17.317211 -8.507915 -9.554658 0.69396895 -18.395632 -5.133011 4.5805125 -9.520133 24.624712 6.340816 -8.526636 -3.203161 6.4663525 6.0449667 12.283932 -6.9876585 -1.4368819 -3.833224 14.092916 4.50477 4.297787 2.5891793 -4.811561 -0.8192423 -4.1549044 -3.0191104 10.96824 -0.98902935 2.5080013 -4.7921576 -0.8929354 -5.874537 11.423238 6.483023 3.5292432 -3.285034 -3.7535443 6.1091146 1.9393775 -5.335904 -3.5784285 -0.55155987 -2.7921915 -5.8730645 10.245316 12.544789 4.808022 4.3568516 0.1969659 -4.6243906 8.898057 10.791269 2.5189228 4.2308354 -1.7744052 4.2049627 -0.9793696 7.7518573 1.6853317 7.5875072 8.934891 -2.7440064 -4.038124 -10.939471 -6.232362 5.461617 -7.8395915 -7.2626576 -3.7077465 -1.5619195 3.8324528 -3.5312552 -2.5419176 7.137906 -1.534884 -1.0414858 -2.868975 0.059248134 10.724331 -4.042498 -4.8788905 -6.5500517 1.1277901 -3.5177312 -3.8416276 -4.1088147 9.007709 0.22723657 -1.0623708 -5.7882185 -0.7198516 -1.8025693 6.9019675 4.602531 5.836395 1.0442431 1.140148 6.7045703 -1.0949006 -17.061985 -5.9246106 -1.125995 -6.774123 -6.869301 -1.8547053 2.5441346 2.3308427 -2.2440147 4.9498754 2.6115756 2.4542282 -2.1188898 -0.2334189 5.835231 7.990094 -5.6564126 17.904486 7.28485 0.6928912 -10.227262 1.5112926 4.799893 2.6870096 -5.0278964 -5.8548923 -0.9440243 6.899115 -12.135372 -0.87387437 -7.007701 6.8230724 -3.2449687 6.1352634 -3.7408023 10.083083 -4.729164 2.2079067 -9.411795 -4.335145 5.0049996 3.9882739 5.6623416	9-ribosyl-trans-zeatin 5'-triphosphate is a purine ribonucleoside 5'-triphosphate that is ATP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is a N-glycosylzeatin, an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It derives from an ATP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-triphosphate(4-).
794	-1.9118278 2.300643 -0.16759585 -1.1109796 0.326007 -4.2501354 -2.2685795 2.4463346 -1.0655329 1.0555066 -0.05399327 -2.9009764 2.2940118 1.0876781 0.99032927 -0.9525976 -0.039652243 1.5359514 -4.7336874 2.2122717 -2.8630612 -2.1718016 -1.102718 -3.9148006 -1.0741762 1.201314 0.085962564 2.6576061 -2.4300733 -3.1469445 -1.2315965 -1.2797469 2.154451 1.6140113 0.23471355 2.2580767 1.2552247 2.3899033 1.3044672 3.5142794 -2.1551938 0.06425813 0.16981223 -0.2325886 -3.283217 0.12942478 1.8048311 -0.02898559 -1.2714732 0.9915753 2.6805296 0.57101655 2.3701706 2.1032267 1.2186302 -0.4892356 0.05015132 -1.8927653 -1.516427 -0.9353822 -1.0629276 -2.258405 1.0709518 1.559576 -2.8968642 1.2226418 -0.04681755 0.46313128 0.6945717 0.52609146 0.66656744 3.2773294 -2.5668302 -1.44021 -1.3472826 0.08738008 -3.5652666 -0.83120745 1.5229391 3.587525 0.38151473 -1.3408418 1.0847774 2.1569033 0.49585238 -0.7072669 2.0423346 1.1827976 1.0378721 -0.23406237 -2.0438595 -0.07583663 0.009669915 1.2177801 -0.81108725 0.6477709 0.25496835 -0.2599299 -3.465352 -2.027153 -0.26862192 -0.5980115 -2.7831678 -2.8120933 0.6044582 -1.975687 0.32562217 -1.3817027 -0.10658756 2.5584292 0.4774356 -2.7484984 -2.4101586 -0.92898417 2.0243511 -1.2440293 3.7105868 2.4762623 2.5420074 2.7100985 1.0021808 -0.7248553 -3.4412134 -0.8043468 1.7631041 -2.32199 4.4128575 3.338401 1.7193925 1.547255 3.701477 0.6207367 -4.2205153 1.6618788 4.703808 1.7660481 0.075178295 -2.4181406 6.073277 3.436024 -0.32834494 -0.033706497 0.26962668 3.875689 4.669011 -5.80252 -0.3393743 1.3402911 -3.489751 1.612999 2.070963 0.4999866 -5.942837 -1.2776947 0.28141198 0.022694804 4.9435663 0.79974306 3.0599527 -2.6326885 -2.6735294 2.210682 -1.9697608 -2.6073887 0.8897045 -5.334808 4.8478165 1.6087646 -1.5874069 -0.06145388 -1.8062489 -0.016436085 3.8879075 -0.8225336 1.3162838 -1.3444417 2.7774591 2.3245304 -0.8191262 -2.5204809 3.6753268 -1.89463 -2.462981 -0.75909185 4.5123053 -1.22015 -4.010522 1.585869 -0.36338013 0.23349878 7.5066996 2.6175935 1.2353022 -1.5964701 -2.553639 0.34866744 1.4374583 -0.35324663 -0.07281907 -2.5314302 -0.8533841 -3.7672276 1.7592707 1.4528726 -1.9125402 1.3058807 2.2673264 0.83895123 4.170023 4.169101 1.7724423 2.909143 2.305231 1.1137812 4.348912 0.5691829 -2.8479962 0.5377731 1.5321238 -0.76660657 0.7352896 -1.4371017 -3.6573782 0.511316 -4.723105 0.20049116 0.6017859 -0.42564452 -0.44667673 -1.1352687 -1.0606202 2.9904413 -1.2639242 -1.7996824 1.178382 1.0907522 1.2841612 -0.15741548 -0.104958385 0.2645099 1.3462512 -1.058581 -2.5862396 -0.10659098 1.4076533 -3.390372 1.1700402 0.87059873 -1.9230897 0.23933627 3.5177233 1.8392409 -0.76318955 0.939023 -2.6992717 1.2101449 2.9588168 -4.0093584 0.25194043 -1.9263179 -0.7851054 -3.138724 -1.4126142 0.065430224 -2.489789 -0.13661602 0.7698642 0.077242255 1.379738 -0.45908216 -1.12483 1.7460392 1.7026967 4.5912266 3.9709044 -2.913478 0.6030636 -0.19430006 -2.7360578 -1.4552572 -1.2111522 -1.176567 -0.9418405 0.727386 2.024041 -2.978722 1.3259448 0.018864926 1.081382 -1.839467 5.0407276 -0.033994768 1.1059141 -1.7435731 -0.4676465 -1.1463275 0.8147738 -0.065124035 2.94445 1.5527806	3-(imidazol-5-yl)pyruvic acid is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It is a member of imidazoles, an oxo carboxylic acid and a monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-(imidazol-5-yl)pyruvate.
6009	-1.9721483 3.7387342 -4.812809 -1.981244 -0.57453114 -2.5824924 -4.173174 3.899964 -3.09054 2.8075686 4.291446 -5.7433977 0.5244424 8.369259 3.27209 -3.6323855 2.8485172 0.16094072 -7.572608 3.9256802 -2.8014102 -0.5254492 -1.9228455 -2.2931948 -0.05892902 -1.9051322 -0.40351975 4.221704 -0.3960734 -7.8019767 0.50845313 -0.2181553 -0.5557641 4.2825904 1.8568139 3.7525847 2.3026748 2.0197582 -1.2250612 -0.8122181 -0.9570285 2.6262612 2.9808257 -3.4345403 -2.9244494 0.43523073 5.7344413 -3.9724457 1.532756 0.55061466 5.420045 -2.2611468 2.8561392 1.7379986 -2.5791736 -1.4668561 -0.79385716 -4.9057817 -4.9952126 -1.3553399 0.0950093 0.3728881 0.5762497 3.470114 -3.333156 2.3926973 -1.2797993 0.5905619 -2.304963 1.5317019 -0.25192252 -0.1023207 -2.8685431 0.25621298 -1.6014671 -1.3669407 -1.0527369 3.7058678 5.9592066 6.0662484 1.206449 -1.8336912 1.2372575 2.7522085 -1.1957699 -0.31271338 3.8450828 -1.1048812 5.058252 -3.0306525 -2.2482557 -2.410267 0.53967685 -0.008394897 -0.627775 3.8199272 -0.9476056 0.8071641 -1.8247913 0.1798833 -3.519961 -4.755764 -3.0451975 0.8049689 1.246777 1.3906218 1.9212148 -3.4977677 -1.2758032 0.85822666 -2.53956 -2.3337083 -5.046232 -4.813354 4.811831 -1.9634907 2.4943943 3.232911 -0.79177284 4.266804 1.5197083 -1.2871457 -2.663434 1.0015273 4.71526 -5.7094846 5.141079 3.7063255 1.8216481 2.8059196 6.2472672 0.13471773 -8.150389 2.9270039 4.9628024 1.4438202 0.5974648 -2.6625452 0.94904435 4.204648 -2.4289312 0.23482493 -1.1839882 0.85656554 7.207614 -2.6472 -0.97061753 2.8246574 -4.001523 0.22454748 6.565799 -5.751439 -10.585488 2.3004668 -1.5940384 -4.0141907 1.1222486 -0.12654245 1.4590795 -5.370931 -0.6222333 -0.5237316 -8.319601 -1.1139903 2.248709 -3.7318087 9.083059 5.486327 -2.5016267 -1.5833191 1.157847 -0.85043615 6.5015993 1.9310803 2.7020478 -3.955567 3.282153 2.2410083 -5.298278 0.97371113 5.979394 0.22142226 -2.7568965 -0.79979163 2.3391855 -2.010783 -5.610985 5.9374356 -3.055699 -0.40068078 6.162298 -1.2903718 -0.07288612 -1.5070605 -1.3747618 -2.3867064 0.16659689 -1.6078477 -0.56342685 2.2980497 3.536214 -6.738249 -0.12328127 -0.045208856 0.602964 2.3170483 2.8441002 -3.1264036 4.210165 2.17936 0.7877026 5.937771 3.112419 4.585001 3.2527382 1.4596908 -0.11592176 4.318733 -3.1557834 -2.1989288 0.6476564 -8.589504 -4.331653 -2.7143757 -4.822969 -0.24452561 4.912751 -3.093973 0.30957985 -3.24294 2.4364066 6.132495 1.1250046 -0.94371265 -0.6768534 0.102060705 -3.4511852 -0.46525243 1.1326469 -0.9682368 -0.49098474 -4.30942 -3.6174428 0.11853506 -2.1539161 -1.0424443 2.8942163 0.8049915 -4.8042636 1.6609863 3.0308714 4.388787 4.682342 -0.14650628 -3.594556 -0.015695639 2.3512993 -2.4054158 0.53860426 -4.6310377 0.9145243 -0.96608275 -5.0972376 2.0920393 -4.647031 0.9801745 -1.0038719 1.2254506 0.6327845 5.962163 2.0146053 -2.9836345 0.9197649 6.011873 7.127101 -5.396776 1.797544 4.127363 -0.44034743 -3.2089415 -7.161257 -3.3668022 -4.0912414 5.99018 2.22463 -1.5242803 3.7468808 -0.5926573 2.4395244 0.9455609 1.1323614 -0.09756192 6.440621 -3.7455747 0.46129254 -5.6989164 0.9041316 4.037483 1.4134139 1.7563121	Aminophenazone is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an environmental contaminant and a xenobiotic. It is a tertiary amino compound and a pyrazolone.
102304306	-2.4445522 0.62085956 -1.090048 -2.6049042 -0.56209856 -4.902087 -2.5115867 3.6840532 0.005806513 1.67624 4.746454 -6.1934366 0.88365096 6.668585 4.8976183 -1.9970982 4.2728543 -0.23670098 -9.158053 2.1514335 -3.1979651 -5.947535 0.020049646 -4.650786 2.1489077 -0.110741094 -0.30951035 5.933915 -2.9621632 -3.4721665 -1.2877796 -2.3468316 3.338911 2.9293442 0.28678644 3.366192 0.109098196 2.5343933 1.1773723 0.3951437 -1.143638 0.49066636 -0.14900145 -5.172536 0.3169614 -0.25998214 5.8482594 -2.0864985 1.1126493 5.967684 4.6950603 -0.17070216 2.7778478 4.230851 -0.37262294 1.7031065 -4.6562605 -3.958719 -1.5161207 -1.065901 -2.2609355 -2.6195798 -0.5101694 1.002013 -2.1892388 -0.33584762 1.7733494 1.7197663 -0.20309533 3.408281 3.2279155 0.008517459 -1.5379733 0.51097864 -2.9055126 -3.260791 -5.1212463 6.79214 5.6902084 5.3101497 -0.00881803 -3.3037868 0.20128424 0.39271265 1.8272581 -0.5272311 -0.10229391 -0.76540023 6.3361783 -2.8761377 -1.3781862 -2.9484777 -0.3711284 0.5312935 0.24525167 0.5121313 1.8544908 0.784518 -3.5876231 -0.10908423 -0.55537415 -5.373072 -5.590661 -1.6024433 2.3270853 0.60223395 -0.038472697 -3.5055506 2.4349613 -0.9557754 -3.8049695 -0.73984975 -2.5158246 0.0011132807 4.642447 -2.6045067 1.1993392 -1.3903105 2.3443742 6.5413427 3.2053163 0.12173584 -3.355275 -2.7481596 4.8182473 -5.5121117 4.1666384 5.160291 -2.3198972 2.371794 3.305603 1.0249269 -6.16736 0.831534 8.095784 3.8655932 -1.368565 -1.8403704 5.0157623 6.855572 -2.9010754 -1.8523467 -2.486898 4.968366 7.565877 -6.0289373 -0.8729564 0.7291138 -5.4577317 -0.31927663 5.3974 -1.9170386 -10.864483 1.8624613 -2.664535 1.5425318 4.7717147 1.4091686 0.8033258 -5.964102 -3.2924235 0.63243437 -1.1612884 -4.299398 5.945882 -3.0182035 7.3946576 3.6853092 -2.4262202 -2.4590962 -0.07252906 2.82583 4.794769 -0.7985981 0.5792231 -1.197025 4.4264555 1.8538387 -2.92422 1.282989 4.1690936 -1.6836908 -7.296397 -1.6260744 2.855449 -0.6528315 -5.115338 3.0765882 -0.50244546 1.8131627 4.9571457 1.0553498 1.0605294 0.47552943 -4.6327953 -0.82120615 2.817199 -0.71091247 -1.6875964 -1.7956643 -0.6234692 -6.058987 1.5561677 2.9760303 -2.3226514 -0.61962503 0.25608018 -2.0373826 3.389362 2.150221 -1.1114948 3.8732092 0.63390225 -0.97656465 2.933982 0.8580538 -1.3916798 2.7436426 -0.74673414 -1.926702 0.44722342 -3.4238746 -4.851737 -1.0671049 -4.991359 -0.13874248 4.5987153 -1.3698454 0.13614523 -4.119649 3.6507287 6.70761 1.2987986 -2.3085692 -2.620396 -0.09452715 -0.38162935 1.0674504 0.2673941 -2.5306246 1.2967019 -3.2265341 -4.126863 -0.23178887 1.6861923 -1.3833692 2.7556589 0.46026054 -2.688808 0.7966546 2.8311906 4.182543 1.757304 0.3131053 -3.4350612 -0.6822437 3.074324 -3.7554727 0.45156077 -5.600732 0.82055575 -5.396146 -3.091444 3.7567747 -5.368989 1.0064193 -0.46163246 0.4729244 1.3501624 3.300328 1.7895663 -2.4806898 0.93299276 9.210244 6.432767 -1.3177477 2.4271708 3.3884127 0.943122 -1.4522195 -7.5900097 -3.279045 -3.2876418 3.9445188 4.8034387 -3.9767513 2.26825 -0.1949391 6.623761 1.5844035 2.5957403 0.6507147 4.486409 -1.5187535 1.503403 -3.9036303 2.6249552 -1.6993212 2.1102285 2.623736	6,8-dihydroxy-3-(2-oxopropyl)-isocoumarin is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2-oxopropyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a hexaketide, a member of isocoumarins, a methyl ketone and a member of phenols.
92136209	-24.893358 58.569267 31.416815 -11.957072 -3.0405748 -157.24652 17.56882 -2.5544357 88.85563 37.187717 5.4868345 -38.01021 -71.889595 39.46293 38.27467 -21.344057 43.46351 -69.633095 -184.17702 93.12727 -48.322193 -126.12423 -93.05537 -43.584053 -65.467834 17.902666 29.628729 54.39309 9.732385 -53.580997 22.903814 -25.690916 19.264837 73.54157 128.95238 7.01858 -42.85547 85.87088 16.017883 3.2577477 -84.674225 39.464844 -8.414144 5.3538637 -28.042963 -1.5400568 -9.072716 61.367413 -17.300787 164.81096 64.34801 -25.23445 81.19722 22.70503 118.85625 2.7361872 -25.287493 86.945335 -30.598242 -22.551634 42.06084 -60.532894 13.922626 53.782547 -54.690483 -0.3235736 46.159897 27.965813 -1.2513283 -54.73105 5.349893 37.882557 -92.07479 30.368973 -4.0850897 -49.97564 -136.86394 86.65073 -0.5179346 24.334566 -83.53611 -60.278126 -43.872677 27.321283 51.794884 -27.63567 69.262436 25.823242 72.36478 -22.002378 -9.427471 -0.38295197 -3.3262703 37.304424 -18.292223 -27.822914 69.48458 18.319523 -7.027414 -30.834324 82.28927 -8.453542 -112.20677 -12.041226 66.58349 27.342964 -21.140482 9.467056 11.274211 50.96031 -60.006927 43.923897 21.319977 -13.272379 118.41415 -75.4253 -36.578373 47.895554 82.24939 66.78577 68.33435 31.044882 -90.91589 -28.811882 62.8257 -152.27602 131.2353 73.14972 -94.921524 66.798325 2.7261417 41.91662 -113.40852 138.56677 169.28766 29.419897 33.341286 -26.686787 140.39821 108.47365 -65.09812 -6.0771136 25.822296 43.427223 176.03331 -78.319336 -59.15903 133.84987 -96.806 15.354661 58.31067 38.856422 -82.729645 34.841854 9.646382 42.828606 149.0656 87.154045 161.05681 -35.046524 -151.01353 -0.15629871 -76.38127 -5.775956 44.689285 -24.27966 220.21121 61.57737 -96.69772 3.4226553 61.685055 88.34845 71.39703 -20.27147 -29.926477 1.6297934 122.263695 115.083 -31.497196 -24.658699 -81.145706 14.640314 -81.234665 11.937125 12.471661 -21.517702 16.665688 -57.067448 35.709618 -2.743339 58.294407 44.918404 24.522446 47.50492 9.433229 58.478065 24.388336 9.9203415 21.197086 19.044073 2.1889307 -9.9241085 45.137722 109.39465 43.627064 -10.226249 -9.165522 1.8228062 -2.6711922 63.041565 20.840889 -23.193918 -57.301857 -29.714195 -33.93098 68.48156 -24.363142 -4.5449076 44.496174 -40.71202 -14.341582 3.9949367 -13.101987 81.013466 -45.012794 -70.49671 -76.55147 38.30218 25.744377 51.578465 -0.5888121 23.16428 14.945041 4.5802245 -9.262501 10.6321 80.54197 -5.5091877 -117.78451 -56.656525 -15.748152 -3.1759672 -0.3578342 -26.08345 66.90894 13.318272 9.817101 -54.454643 -27.125397 -12.282564 34.963776 27.577768 -47.589706 45.63769 44.496784 60.11884 5.4670253 -113.10194 -46.675777 28.272964 -51.656666 -57.954765 20.125074 -13.183944 17.783432 -33.14594 55.50638 49.583786 87.96136 -28.207472 11.738334 6.6190214 7.7328424 12.180478 123.64042 109.92296 -19.369865 -54.428307 56.64394 52.857098 -2.933909 -13.8378 22.344828 6.610931 81.45248 -72.028496 -46.856556 -23.519009 97.35352 22.18393 54.391266 -57.456528 144.17387 -19.482334 32.065693 -131.00626 -25.89831 -30.555977 72.25033 36.24308	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is an nonadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear octasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
73296	7.482601 9.064641 1.5856484 -4.5747213 -7.1097455 -16.501417 -4.882059 -3.1524808 13.253519 13.7939005 10.656253 -12.003982 -11.578931 22.312498 9.1070795 1.3998988 23.190794 -9.3015785 -26.89247 14.545828 -8.72107 -27.411161 -19.514856 -0.83531487 -18.371132 6.049251 -0.6213871 23.842932 0.9197969 -12.960158 6.342399 1.5429777 -1.1857042 13.470324 27.751196 -1.797399 -5.2401357 14.100605 -7.5912094 -0.35259417 -18.063614 8.645891 21.095198 -3.5497892 -4.1980157 -2.1078331 0.64928114 3.3765793 -5.616995 19.493341 12.914397 -12.588955 11.853754 0.12953824 12.16796 15.208576 -3.6168797 20.749647 -3.8308907 -1.1563855 14.061948 -16.301785 -4.6593847 24.279633 -10.261957 -6.765408 5.42548 6.8863335 2.6140735 -11.277335 -8.822653 2.6472883 -17.48769 0.3658912 8.232085 -10.248926 -10.694723 23.933325 5.078335 8.731405 -12.015676 -7.5161996 -3.7657514 12.9274235 7.3018203 -8.807632 8.771013 -6.3721275 19.786318 -6.469939 5.89857 -2.8397174 -7.1241145 4.8374786 -2.793537 5.0975313 3.7972305 6.5064545 -8.696056 -7.5694995 8.437782 -15.915117 -15.519939 1.976637 14.42194 12.369531 -10.649336 -13.742001 -4.3671227 15.696104 -15.91759 12.746364 7.374184 -2.5772612 21.96575 -13.811347 -2.682288 0.69631517 15.336312 16.405289 10.20773 9.212797 -12.632361 -6.07177 17.329231 -29.334665 21.667263 9.062287 -13.913301 14.958233 -1.4752169 4.0178885 -22.751049 12.69003 26.807432 10.883306 8.617907 0.6903364 24.426758 19.756653 -14.084455 1.2522726 5.0825796 7.9643865 15.026154 -15.4462595 -16.009018 17.087782 -13.060443 1.2525806 -2.9487722 0.76355654 -13.573411 6.0077243 8.011237 3.4062276 18.909275 13.664334 23.766157 -9.057967 -17.6664 3.4890413 -12.647803 -3.8419948 -14.134294 0.1765799 31.667295 8.289912 -15.535653 -6.1852703 10.668456 16.48657 4.1360564 -0.6343298 -6.1561284 -2.63554 5.448926 16.14411 -6.236349 2.0218458 -15.665224 6.8119006 -18.274368 -0.2602015 8.888341 -1.8888092 -5.5269175 -3.0948896 3.8773797 0.056550488 15.581763 10.672814 7.9895496 -4.4131036 7.416105 5.4964023 11.99073 -1.8266397 4.8851566 5.0107718 4.51943 4.776106 11.603493 22.154001 8.389459 5.6379433 7.7767596 -0.5996584 3.8900387 13.668901 2.9754772 -4.2855225 -16.571589 -12.936551 1.4798996 7.0807095 0.9266476 -4.385678 4.418266 0.94428 6.755471 -7.959255 -8.042621 5.4377937 -1.8975475 -20.347889 -10.639197 7.356079 6.7613697 11.997795 -1.406019 2.3333066 7.846115 -4.6688137 1.2362463 5.333951 11.857221 0.020916268 -13.682521 -19.718266 -9.401656 -0.3265398 -8.807545 2.9074419 -2.114035 -1.7074038 -0.5506465 4.7993116 -7.2995543 -10.724908 3.8094888 4.119025 -8.657145 5.2988367 5.7473865 17.857082 6.615073 -16.621958 0.19026105 3.0511727 -18.570435 -0.5715275 -6.593508 -0.8418997 -3.4540706 -10.577699 8.866835 1.2914348 13.536434 -5.705239 1.7705591 -0.8694763 -5.1465163 15.98104 19.199022 7.952084 -4.9586396 -1.3951823 -0.56793725 -3.4175394 -13.60028 -7.255807 1.1106876 1.0804985 4.6620035 -14.366031 -20.58454 -3.42092 20.723629 8.272009 10.439239 -7.1626697 30.554598 5.1890078 -5.076674 -28.086916 -0.4537194 -9.268133 9.318856 11.340578	Kalopanaxsaponin A is a triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a disaccharide derivative and a hydroxy monocarboxylic acid. It derives from a hederagenin.
53477603	-1.5143715 8.600619 4.926214 -1.0296425 0.38400355 -23.138172 1.5594234 0.23690298 13.611018 6.0384326 -0.05668384 -6.289413 -10.422764 8.376951 5.357529 -3.2791584 6.5588913 -9.808836 -28.216581 14.010655 -6.8247786 -17.62869 -13.864237 -6.639564 -11.024578 2.2325566 3.1548743 7.9493423 1.8413688 -6.8879786 3.2038248 -1.6812767 3.7479272 10.565351 20.415071 0.1075691 -6.0296702 11.776704 2.7520278 -0.5663485 -13.442597 5.2156487 -1.5275419 2.026771 -3.4665706 0.29438907 -0.67545795 8.170909 -1.335159 24.048807 8.356362 -5.035689 11.602578 1.4663751 17.318773 -0.16200554 -4.5157275 10.820623 -4.935412 -2.8398921 4.9978867 -8.03776 1.5098282 7.9950533 -7.4370275 -0.46964312 4.8809166 5.113439 -0.97542477 -9.412926 0.5391692 6.361503 -11.556814 5.159704 0.3026582 -7.5434523 -19.81465 13.583879 -0.85802644 2.6453905 -10.968329 -8.916243 -5.581747 3.630789 6.2956963 -3.2620623 11.195706 2.506862 10.190169 -4.7154555 -0.85067606 0.068169154 -0.80773747 4.1114683 -1.9375933 -5.912927 9.77075 3.0589578 -0.27181572 -5.1472573 11.151003 -1.2142152 -16.329857 -1.0934725 11.399818 5.1706777 -1.8846171 1.3426538 1.5216488 6.54735 -8.953759 6.6091557 5.418761 -2.8808463 17.28381 -12.025026 -4.728568 6.1665974 12.086696 9.782124 11.091925 3.7983942 -14.404832 -4.1626577 7.847115 -23.314604 19.20538 9.501485 -14.476735 9.675651 0.70933384 5.654298 -15.347397 19.808529 24.929815 4.945364 7.095992 -3.091443 18.337748 16.396511 -9.702761 -0.08833117 4.61387 5.582854 25.71777 -8.545057 -9.751623 19.72675 -15.572561 3.3450394 10.466244 5.0916414 -11.840446 3.8768566 0.06233026 6.7057343 22.090393 12.211711 22.800714 -5.5621467 -22.652193 0.21267469 -11.14622 -1.2234939 6.079355 -3.497278 33.395367 9.257404 -13.08125 -0.30811626 8.774709 12.4382 9.854623 -3.009669 -4.0551434 0.85158575 15.686009 15.286823 -3.1182284 -1.5514627 -11.810334 3.0032108 -11.282979 0.9859889 1.7924864 -4.552567 4.410324 -10.692139 4.1097507 -1.3885975 7.86701 6.0830064 2.2186818 7.425403 0.75617844 9.591209 1.8788677 1.2704372 2.4516354 3.6914937 1.7055659 -1.548623 6.7150207 15.761999 6.817204 -0.9569186 -2.408579 0.5214985 -0.50546956 10.081055 3.3012 -2.7806764 -9.508326 -4.8014064 -6.08328 10.1131115 -2.3543184 -0.15532494 5.183445 -7.5781355 -2.7155569 -1.9297944 -1.0839607 11.714246 -4.8792667 -11.588276 -11.592433 3.5548859 5.1224313 5.434237 0.37246943 2.5469809 3.4860282 2.5078113 -2.8466163 1.9053916 13.001679 -0.76635844 -15.637549 -7.3476152 -4.1548734 -2.439312 -0.7387745 -2.1195714 9.457897 2.858231 1.6429175 -7.785852 -3.444294 -2.7068784 4.6008215 4.049045 -7.2106223 5.806646 7.917006 9.852566 0.61315066 -17.913515 -7.6479754 3.9021082 -9.099427 -8.082788 2.4330974 -1.1636702 1.3136117 -5.576679 8.211264 5.7671256 11.839907 -1.7178656 0.9326853 1.060512 1.6150528 0.47467244 18.509884 15.922814 -0.962197 -8.322852 7.753915 7.30177 0.35299826 -4.437376 2.5075982 0.13865821 11.115406 -12.029952 -7.12236 -4.831014 14.541706 4.099493 5.335057 -7.40967 21.18631 -1.2721332 4.9289966 -18.098873 -2.317202 -3.9454253 9.495937 5.583712	Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-3-deoxy-D-GlcNAc is a three-membered deoxy oligosaccharide which has a 2-acetamido-2,3-dideoxy-D-ribo-hexose unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a deoxy oligosaccharide derivative and a glucosamine oligosaccharide.
5460814	-0.4870233 2.2581813 -0.43356118 -3.3256178 0.5355518 -5.7743526 -2.3459072 2.499771 -3.0810795 1.3072615 3.7879188 -4.87764 1.207085 2.3527074 0.43848452 -1.822874 -0.92889565 0.40843672 -5.3900943 2.3868804 -4.6555014 -3.569742 -1.5974058 -4.692629 0.73477066 0.9551512 0.12715 2.6863284 -2.0796282 -2.9191296 -0.97527325 -2.6567926 1.846772 1.085843 0.35663128 1.7473521 0.5758501 1.4614961 0.43643174 3.021914 -2.148172 -0.10894302 1.204941 -1.8758483 -2.4067283 -0.61942154 2.6885996 -0.67240393 -1.9413152 2.7458491 4.212236 1.2232845 0.59103644 2.2990816 -0.068312556 -0.09767452 -0.8513181 -2.7465541 -2.135876 -0.11792758 -2.1076136 -0.8762338 0.8098409 1.1460502 -1.4485152 2.0505548 0.6266495 0.039189488 -0.9478319 1.6133832 1.0965836 2.3124146 -1.7227247 0.16779771 -2.6358328 -1.1454731 -2.0935426 2.0461667 1.5900161 3.7307847 -0.76611686 -2.9555757 -0.07466197 -0.31382605 0.610154 -1.1844416 1.0953768 1.1480091 2.5913496 -0.39395726 -0.5769884 -2.4551916 -1.5182694 0.5816243 -0.70337456 0.8262739 0.5414422 -0.14623359 -4.906008 0.09437439 1.0015457 -1.0016769 -3.338429 -2.5118186 1.4897282 -0.4314493 0.53168446 -2.140971 0.6077771 0.15841892 -1.8875482 -3.1143265 -2.867719 -0.510324 3.6338615 -1.8709044 4.102613 -0.16043517 1.8377653 2.8772497 1.0190219 -0.8815983 -4.126504 -0.86308616 3.4879258 -3.1432776 2.4390707 5.510465 0.6189119 -0.74677324 4.496296 0.7865284 -3.7352378 0.7585506 3.8286912 1.7098963 -1.1499465 -2.1081004 3.6729798 0.3285384 -0.4573691 -0.039762978 0.6687347 3.527674 6.833898 -4.620797 -0.32857695 1.712827 -3.089094 1.3514581 4.5686107 -1.9301833 -6.216631 0.14859414 -1.36793 1.187726 3.5570726 1.1271223 0.4406932 -2.9045863 -2.1030319 0.17536967 -0.9066292 -3.5494683 3.0709481 -3.762626 6.815693 1.879277 -1.5139388 -1.3626621 -0.72310174 1.2281147 2.8653078 -0.57416123 1.2255467 -2.2453277 4.9689064 0.40249625 -3.807824 -3.0850923 5.395752 -0.773206 -4.610273 -0.72142404 3.1202972 0.5040056 -3.5505607 0.6240695 0.2637065 1.6782175 5.199587 1.4233739 0.5050483 -2.1264143 -4.280281 0.52978766 1.3186903 0.8726281 -0.20980012 -2.181546 -2.0535874 -5.1187444 1.0697111 1.3056917 0.69547236 -0.43254715 1.3299401 -0.35238388 4.067287 2.1117404 -0.43759707 2.527298 0.38835776 0.8807561 2.2721355 1.2729099 -3.2687135 0.9985094 0.63265145 -1.3378549 0.41775745 -3.3697941 -3.9591784 -0.042028546 -5.9124355 0.21861179 1.9348127 -1.45605 -2.4014988 -0.17808858 0.68983966 5.7560215 -0.6390421 -2.1084394 -0.37445068 0.31682575 0.2915089 -0.26632887 1.1052442 -0.45157242 1.4998556 -1.6262401 -1.1431879 -0.2599467 0.7930904 -2.6417668 0.45300218 0.23543982 -2.4339156 1.6250311 1.8492843 4.0761228 -0.1043655 1.3255411 -3.0113528 0.33690047 3.143397 -3.8806024 0.6832422 -2.5015872 -0.033979844 -2.6649506 -1.7093371 1.477234 -2.2353287 -0.06160073 0.6513355 1.2507101 2.2391675 1.2150475 -0.39719307 0.026057407 1.3375894 5.1355853 5.9634166 -2.3506315 2.552334 2.3754594 -1.0368257 -0.62141615 -3.9205744 -4.5316243 -3.2407262 3.0764189 3.9514651 -2.1029603 2.63616 0.22325888 3.3806238 -0.41685838 4.540082 0.7137863 3.589242 -2.1138616 -0.18549787 -3.110022 1.0254563 -0.116220504 1.8790121 2.0136838	D-tyrosinate(1-) is an optically active form of tyrosinate(1-) having D-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosine. It is a conjugate acid of a D-tyrosinate(2-). It is an enantiomer of a L-tyrosinate(1-).
86291590	-5.2065125 2.4177916 -4.718555 -0.90557045 -2.151443 -8.947523 -6.9688015 5.976096 -0.20796253 2.539411 10.476449 -10.784329 1.7707851 17.398771 6.827806 -4.3182025 6.757225 1.5596951 -17.147863 7.3398757 -10.085549 -3.2270105 1.4870247 -9.206761 -1.0920843 -3.8646312 -2.2979617 12.235875 -7.0870514 -7.157765 -1.4110416 -1.459452 7.133059 10.731832 1.0370564 8.726043 4.800757 1.9659551 0.0037140846 -1.3103185 -0.028644744 4.44926 1.9026035 -8.147839 -2.2171032 -3.2962234 15.316471 -7.3252993 0.15405847 5.216138 10.460247 -0.6253762 6.328741 6.0410175 -2.7321475 2.6942928 -7.0270023 -8.615109 -6.784736 -2.3814034 -0.4240125 -0.60452884 -0.77774084 3.3989398 -5.0462193 0.20651221 1.4726142 3.709026 0.72199434 4.297782 2.9403932 2.184064 -3.3588116 2.1250606 -4.1248097 -2.4123948 -9.899644 11.356877 13.811528 12.43258 2.9783843 -5.5999575 3.4256697 3.104593 -1.7775333 -2.435981 -0.07776296 -0.19042704 12.868757 -6.034225 -4.4835434 -10.595875 -0.034876406 2.6045728 1.8303522 4.3499174 5.7428246 -0.5763772 -5.680043 3.296056 -6.740176 -4.926096 -6.5544066 0.12523499 4.9133196 0.5022877 -0.09409365 -6.3170786 2.4542756 7.6186852 -9.699944 -5.6589913 -6.196411 -6.109645 7.028485 -1.478038 4.997598 0.16632393 1.9963996 11.246457 4.6735907 -3.5973523 -7.276054 -5.660674 9.900091 -8.725404 11.603793 7.774297 -0.16557947 7.0029697 7.7141004 -0.7796282 -12.684553 2.338216 11.853043 4.110849 -0.16411677 -3.480284 4.032857 11.693239 -6.242369 -3.0217686 0.56100273 5.536549 17.632895 -8.338883 -6.198725 5.719629 -8.384963 0.80054337 13.18162 -8.370292 -18.624344 3.1967938 -3.9437332 0.75198936 5.0267625 -0.06433509 1.7456198 -10.782058 0.2613326 -1.0006526 -11.372523 -2.4629216 8.20872 -7.4544773 15.151287 8.435885 -7.0464015 -5.2622848 3.5987935 -0.24897219 8.982748 -2.9352682 6.351882 -5.7107573 9.223056 2.7466676 -4.6595554 4.224485 9.921706 -0.45405424 -6.819293 -2.2374678 5.9003334 -1.8226309 -11.221535 6.7655663 -0.872705 -1.3063204 12.15369 -1.918838 2.1546195 -2.001002 -4.110242 -2.3699937 4.080261 -5.1085863 -2.1947126 -1.9595912 2.4823916 -13.709072 4.5586944 4.083026 -0.9433806 7.036093 -0.35967737 -6.033321 10.121327 4.7552543 -1.1339722 11.486424 1.7820991 6.858803 9.042644 4.3300457 -1.8609375 8.951469 -2.7535644 -2.1080787 4.16173 -17.080141 -11.897446 -5.1681 -11.019357 -2.7692773 8.821674 -4.6289363 5.432904 -7.0680866 4.5337415 18.274174 3.0704486 -2.0088806 -4.9969583 -1.2669928 -1.6908429 3.3051233 2.0345423 -2.083944 3.102236 -10.295023 -7.2099814 -0.88509464 -2.0607705 -1.1011682 11.146583 -0.5166718 -9.646223 1.4116762 4.1072564 11.352202 12.751993 0.3583735 -9.600338 0.3856755 3.1200757 -6.2972813 2.1130295 -8.1818495 -1.2756755 -2.392717 -9.075525 6.5191765 -11.285518 -2.769539 -1.9193376 1.1478521 1.960452 7.11143 6.2155023 -5.6339426 1.0617874 15.053071 16.900806 -7.2380643 5.17281 8.673553 1.6862243 -2.6995275 -14.013109 -11.2175255 -11.283011 12.267459 9.651711 -6.609237 2.5872226 -2.2203705 9.808618 3.027987 5.1640787 -0.27138585 14.895442 -8.564295 1.67148 -7.6836777 -0.42363918 3.6059883 2.9266553 4.583964	Dasabuvir sodium is an organic sodium salt having dasabuvir(1-) as the counterion; used (in the form of the hydrate) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir(1-).
59768	-0.6294235 5.506571 -0.055148184 -5.9675217 -0.016824376 -5.0287447 -4.3408237 2.3401337 -4.224566 0.9861754 5.7532196 -6.454199 0.9279643 3.4331305 1.3144844 -2.4409187 0.39798677 0.5779829 -8.820332 3.5028033 -5.6653543 -2.7734292 -0.68077385 -7.128412 -2.7288537 0.42012364 1.2527814 7.6236515 -4.021718 -4.247308 1.1268718 -2.5143936 -1.048497 4.867517 2.39931 5.2357783 0.009084515 4.3505096 -1.3476889 2.0034463 -2.354898 0.86674166 -1.1247828 -4.9859433 -3.643796 -3.279783 4.066035 -0.9059583 -0.012544736 6.3019905 6.1378517 2.1994371 2.545732 2.715135 1.0526335 -1.0219686 1.8198688 -1.9643515 -2.8702955 -2.5112095 -1.4652224 -4.171839 1.381477 5.619897 0.22105938 0.33967575 2.401032 -0.79840505 2.347693 2.0383818 0.13936052 4.0972786 -4.629428 2.4848378 -3.0424209 -0.752089 -5.1247315 5.3239365 3.8882492 7.4322653 -2.0657513 -2.0198848 0.00026623905 1.7393343 1.5381541 -2.8455627 1.0735744 0.92946124 9.4022 -2.3599494 -2.4143975 -2.116835 0.83469903 1.4744486 1.6730875 3.039596 1.2281317 0.50424683 -1.7026991 1.655791 1.4117821 -2.3736868 -4.5816493 -3.4438114 0.08326471 0.86435676 -1.2177794 -4.009839 -0.0950862 4.66004 -3.1884816 -5.2914596 -7.7468953 -0.33992225 3.4510236 -1.3776976 1.9773135 2.6583636 0.077163 3.8693264 3.3200588 0.13063608 -4.416565 -0.387441 5.001442 -8.250677 6.7786937 7.0029726 -0.9000292 2.4073236 7.4278283 -1.2036053 -5.9183745 4.0674453 4.6974683 0.2644089 -3.2245347 0.30437797 7.186807 2.2766054 -4.5509176 -1.7592216 -2.1611066 2.5837374 8.278353 -10.814793 -1.1731068 3.726209 -6.093731 2.8629384 4.783502 -1.809206 -8.958641 3.2028077 -1.6162297 0.5833166 3.9618704 4.552888 5.865558 -5.582362 -5.306594 -0.12837528 -3.0053613 -5.4593463 5.864966 -2.107812 8.183166 4.991956 -3.6478782 0.38991547 0.9379429 3.6035066 2.7818427 -0.48551098 -0.025146782 -3.0010374 7.0535583 3.2930014 -7.687338 -6.096583 5.0994267 -0.06574901 -4.7408857 1.0509441 4.625624 1.6948684 -3.548353 3.4670882 0.80005115 3.737623 3.7325187 3.1309319 0.05986713 -2.8980913 -1.4457058 -1.6231072 2.2460308 2.4229078 1.5853223 -0.26305705 -2.1598802 -3.4712694 1.8802227 3.5682702 -0.029504318 -1.0944406 -0.69445276 0.5008274 3.3065138 2.3717887 -1.4140139 1.8713921 1.5394276 -1.3472717 0.95296454 2.3020682 -3.5867312 2.0675123 3.0840743 -1.5049853 2.0570095 -2.8753016 -5.230544 1.1473639 -10.076468 1.3768564 2.8386843 1.6549546 -2.7166321 0.70938665 1.8876481 6.7525525 -2.3150911 -5.3537946 1.6174238 0.4718278 3.481661 -0.045998126 -0.9588588 -0.75444376 1.0942191 0.4160626 1.6837432 -2.7697537 2.562927 -1.0851543 0.32619563 -0.71500885 -2.7127693 3.5998316 2.8200865 3.5327828 2.8059468 -0.37643376 -3.4676921 -1.4218519 3.8283074 -3.7970922 -0.2952503 -2.2891216 1.1949306 -3.28431 -2.3860996 1.0861688 -0.3772405 1.489602 0.043600813 -0.07543953 3.3102686 0.047927998 0.37572098 -2.6272602 0.074615724 3.0299847 9.301847 0.265161 1.1527429 0.5971552 2.302138 -0.033476043 -6.416507 -3.9489126 -4.3903685 4.304535 7.480539 -0.27312315 2.6134806 -0.41345644 5.987323 -0.9211906 4.8503423 1.2314266 7.93776 -5.079669 0.64192206 -6.5058994 -0.618006 0.5349684 1.3502282 5.0009084	Methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate is a methyl ester that is methyl 3-(4-hydroxyphenyl)propanoate in which the hydrogen attached to the phenolic hydroxy group is substituted by a 2-hydroxy-3-(isopropylamino)propyl group. It is an aromatic ether, a member of ethanolamines, a methyl ester, a secondary alcohol and a secondary amino compound. It derives from a 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid.
6971305	0.7315014 2.434005 1.5703298 -2.1361196 -0.81616616 -4.763333 1.162031 2.6844652 -0.7973835 2.518612 4.0042596 -4.223527 -0.15146485 -0.26860553 -1.7370052 -1.915936 -2.19185 0.16929418 -3.2164047 2.1733606 -5.777596 -4.2797294 -4.806862 -3.0780168 -2.1449578 2.4384038 0.76715153 1.7273277 -0.9999736 -2.6328201 -1.3538299 -2.6510823 0.13633674 2.2398782 3.3644402 1.176419 0.08711963 2.459009 0.417163 3.5157743 -2.2120097 -2.3954325 -1.2291367 -0.40502843 -3.6166537 2.1552448 1.4416176 0.10510298 -2.3331575 0.95051724 5.2043657 -0.5770869 1.5197647 1.828469 3.3842034 -1.1108131 1.5596448 -1.0682712 -2.4696093 -0.5240435 0.20940828 -1.9389926 2.5763707 3.0797496 -1.6776901 2.3529763 0.92738456 -0.098120645 1.7243723 -0.26443267 0.37449673 2.393588 -4.472309 0.15006213 -1.7668123 -0.00014131516 -2.7411191 -0.26060873 -0.60068864 2.2235775 -2.2256947 -2.4142346 -0.90466744 0.66153586 0.2698972 -2.3574831 2.9749866 3.322206 0.94477916 2.0452864 -0.6574657 1.1122527 0.0027242973 0.33713716 -3.357203 1.3896688 2.2772586 -1.0582786 -0.018297985 -0.41564316 2.5264292 2.146926 -2.8399882 -1.644977 -1.9391807 -1.7459495 0.35534823 -0.78504485 0.45035794 3.2943697 -2.575032 -2.2266564 -1.8451499 1.2618556 2.361902 -0.36736542 1.0091766 -0.9237991 2.8262706 1.2043396 3.5067022 0.0891284 -5.0875554 -0.8751011 -0.28123638 -2.8396327 4.5278106 4.8410506 0.11724498 0.88347435 4.093202 0.55680627 -3.2925758 1.6945289 2.3774855 -0.060160886 2.4569154 -0.46156955 5.9994626 -0.55099785 -0.40833184 0.14901426 1.26403 4.0827284 4.5311103 -4.0712867 0.7629337 3.894818 -1.8245313 1.4165797 0.84653294 1.4836926 -5.3182583 -1.2595671 1.0199398 1.1310575 4.3117614 2.9428558 2.5173564 0.17876087 -3.003546 1.7843237 -2.263464 -2.8265572 0.6683804 -4.558652 4.284605 1.1856185 -4.0620837 1.5628752 0.8985422 3.4838665 0.9883237 -1.0307592 0.2544678 -2.1125445 5.882193 2.2279968 -0.3118407 -4.606982 2.4211032 0.56259423 -2.2452192 0.026883963 2.0998445 -0.28185785 -1.5482271 0.26895872 2.134317 1.527403 3.7527792 6.280552 0.44975877 -2.332008 -3.41605 1.7093945 0.92424965 0.88767624 -0.2698681 -0.32613215 -4.606417 -0.6511464 2.5006163 2.9847367 0.7544278 0.09237956 1.4389284 0.916776 2.6069834 3.6102545 -0.4271432 -0.24617872 -0.8712267 -0.07972853 0.46427497 0.43210754 -2.94656 0.86304134 3.3630583 0.1354508 -1.1360497 1.1105376 -1.2860752 1.5711757 -4.41144 -1.5049552 -1.5494832 -0.32988253 -2.950633 1.804831 -0.57357335 3.0845463 -2.8084688 -0.96525055 2.0261421 -0.78430974 2.75927 -1.381185 0.06505518 0.65940964 2.0551505 0.7050261 -0.64666384 -1.5401046 2.270576 -2.4014747 -1.919583 1.0874207 -2.319097 0.8053721 2.4090006 1.1299667 0.5163691 2.707947 -0.32308176 0.7452009 1.4114789 -4.90152 1.5419319 0.69660395 0.6922639 -1.4582158 0.60553086 -1.0347371 2.4187598 0.8230401 2.7906306 -0.21409158 3.7364726 -1.559045 -1.1456583 1.8161811 2.833422 -0.08344269 4.3650646 0.31261864 1.2651968 -1.9212608 -1.530813 -1.127632 -0.09645807 -1.8824291 -4.07759 -1.013948 3.5127769 -1.1761516 0.083513886 -0.12656197 1.2301478 -0.13754983 5.0536275 -0.089131385 1.4262948 -3.0797591 -0.5993036 -2.7127516 -2.0109177 1.2559199 3.6687102 1.4749554	Glufosinate-P zwitterion is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of glufosinate-P. It is a conjugate acid of a glufosinate-P zwitterion(1-). It is an enantiomer of a (2R)-glufosinate zwitterion. It is a tautomer of a glufosinate-P.
442422	1.3937463 3.2523088 -1.3171656 -1.1064341 -3.0125177 -3.0753107 -2.8820171 0.20835108 -2.398576 5.097038 2.61298 -1.0008308 0.2561872 5.171475 0.22330634 0.600441 6.4271297 -0.7034323 -4.7983637 3.1085496 -2.4561338 -4.008485 -4.484012 -1.9511366 -5.1846957 -0.053772286 1.7029498 7.39454 0.22848915 -1.6001977 -0.19844927 0.09485797 -1.3349825 2.573812 7.214219 1.0331324 0.30204543 2.6686103 -1.4637449 0.45742366 -1.7055465 0.14732723 4.0604897 1.24371 -0.68495125 -1.1211383 1.3468453 -1.4009105 -1.0612005 2.0616314 4.099839 -1.5497332 2.7724943 -0.88588536 1.7318599 2.5063682 -2.328369 2.4603772 -0.23220748 0.47973514 0.84449714 -0.7732816 -1.42931 5.294897 -1.8369051 1.8558503 0.97664386 1.2629349 3.9756432 -4.0935807 0.4982208 3.757474 -2.9513915 0.06512776 0.47963488 -2.236981 -4.714673 4.081886 1.4708242 2.4445896 -4.5964966 -1.4334509 0.8758655 3.5510938 1.593223 -3.683948 0.44842803 -2.889908 4.343817 -1.5990269 0.114738375 1.5165046 0.40480316 2.517207 -2.7458453 0.43484983 -0.62023336 -1.6454915 -0.8580382 -1.7752925 3.6176105 -3.4228323 -4.3084936 -1.4112698 1.2275261 1.4412739 -3.8363957 -2.0470526 -0.42679578 2.9029372 -3.227324 -0.68501735 -0.7575568 0.13541245 1.3249813 -3.6568189 -0.47207847 2.1147158 2.9784522 2.5067546 0.9026886 1.4527439 0.26961818 -1.2782147 2.8152828 -6.393935 5.2034717 1.6417716 -3.1519117 1.2639153 2.0253918 0.15835133 -5.8991485 2.5147848 3.8517585 0.2762711 1.9750837 -0.013925934 4.631201 2.6517587 -0.84564406 -0.045688115 0.028569425 3.5143685 1.0805548 -2.9033413 -1.6103412 3.6781845 -3.748352 -0.16141033 -1.6541618 0.11662264 -3.3361096 1.4050703 3.212389 -1.5569929 1.9449823 2.3329124 3.5862093 -2.224627 -4.8392935 3.405159 0.048970632 -1.9941951 -2.979526 -1.0593035 2.7538185 2.5829818 -1.9733531 -0.95492256 -1.7102389 2.6430066 0.501695 0.37724757 -1.5371809 -1.0781422 1.365395 1.9259529 0.11252318 0.34112352 0.38844824 1.1697893 -2.6289365 -0.42244682 2.1390257 -2.2739146 -3.3235073 -1.9084316 1.4747084 0.59375906 4.1017666 3.2382271 2.991503 -1.8642366 0.57742405 1.5612943 3.7234693 -0.20177606 2.0846405 2.746471 0.41797352 -0.07235372 2.360355 2.4957244 1.2841357 0.9043875 0.78811246 0.19224124 1.9330544 1.9554347 0.5904317 0.7096214 0.20001787 -3.1578887 1.345514 -0.48564276 1.4607105 -3.0329156 0.41473332 -0.57593966 0.8231214 2.1658657 -1.3106871 1.4240859 -1.4134539 0.0031055957 -2.9723752 0.755942 -2.3395698 2.7706406 -0.8345977 -1.2885219 2.5379488 -1.0384048 1.4926811 0.70293605 0.3088536 -1.4213954 -1.7492458 -3.539591 -2.1379063 -0.6025617 -0.021246701 -1.2741061 -1.3466375 0.13818753 -1.9069644 1.5831052 -1.3710908 -0.8705188 1.5546685 0.898878 0.11938446 2.7313836 1.6837819 1.1330761 3.5457299 -2.9170172 -0.17396608 1.125452 -2.5124052 -0.66918296 -2.6555223 -4.380178 -4.052767 0.32224548 2.7979162 -0.29653192 2.8524456 0.35863152 -3.5710058 -1.1178162 -0.7491679 0.65486497 0.6836534 -1.1197915 -0.40901583 -0.11502476 -0.1421544 -2.6522796 -6.8415346 -0.047508 -1.8977479 1.1842226 -0.9409459 -2.900541 -3.593026 -1.7600145 3.3287401 2.6612265 0.21736918 -1.5020521 4.238056 0.9241637 -1.6177254 -2.7641702 0.30247852 -1.0214057 0.40569907 2.3678737	Dolichodial is a dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 3-oxo-prop-1-en-2yl group at position 5. It has been found to occur in pheromones of insects such as aphids. It has a role as an animal metabolite, a plant metabolite and a volatile oil component. It is a dialdehyde, an olefinic compound and an iridoid monoterpenoid.
33605	-2.8336205 6.3647785 -1.9618443 -2.94471 2.054795 -6.531983 -11.357736 3.3563251 -4.0151367 2.992512 5.77227 -4.113202 2.3530807 7.1019616 4.3792286 0.15905179 2.708923 1.3265927 -12.251897 4.014848 -8.01426 -0.76678663 2.0121274 -7.554839 -1.5517259 -0.35906446 -2.6047184 8.952735 -1.6209724 -5.127345 -2.254407 -1.33974 7.227925 4.256016 -1.6853676 4.7040496 7.7886376 1.6633124 1.3712577 -1.168621 -5.581526 -0.28937382 4.601738 -4.9902124 -4.6676188 -3.751084 9.990337 -6.8263106 -1.395564 1.5338624 6.005207 0.92192477 7.7926807 1.0162332 -1.7384026 2.470918 -4.6235304 -4.780174 -7.056318 -0.85897267 -0.2907386 -0.34471208 1.5573537 4.247959 -0.626987 1.8736105 -0.9358635 0.86719376 -0.9915924 2.523046 -1.2951503 6.456309 -1.0342174 0.39755535 -2.3780022 1.5557898 -2.1574328 4.9435396 7.6490817 6.3521733 4.897295 -1.7147967 3.6519115 -1.2262561 -2.9542565 -1.5111587 3.8841631 -1.2512183 9.067074 -0.4440164 -2.4196947 -9.589183 0.083793975 1.337898 2.019376 1.9924933 -2.3797953 2.8448534 -8.68264 -0.062609896 -1.7476875 -1.0396979 -4.034422 -3.2977574 2.6830485 0.91732126 0.044612214 -1.3719759 2.1766052 3.05212 -2.9659414 -6.901024 -3.8482084 -5.879947 5.0424356 -3.2101321 4.967699 3.4888294 0.7394604 4.811988 1.6455954 -5.221161 -7.249494 -2.2468362 6.9837103 -5.2978554 4.985837 5.3525114 3.1591868 1.1108216 4.335726 -0.885957 -9.66241 3.2432113 7.6018233 5.30457 -2.583728 -6.3467016 1.5747963 3.767971 -0.8095974 1.4082862 2.7648802 3.5688527 9.702461 -11.584708 -2.6864705 3.017601 -9.625467 1.7308233 10.557588 -6.590106 -10.955733 1.8396053 -1.5196426 0.048209935 3.8113523 -0.7901846 -0.4269321 -7.126894 2.9699388 -0.28477815 -7.0952034 -2.5910408 2.3230367 -5.6214585 13.815061 4.029354 -2.8889263 -3.8759193 -2.7343028 -3.3126113 9.30926 -2.6771488 6.8616233 -7.2234817 3.6583667 -4.20606 -5.9741993 0.34443247 8.065665 -0.59214795 -4.1020026 -3.3919716 8.023569 0.73749954 -9.156594 4.1542635 -4.0614963 -0.7210922 13.362056 -1.0452121 -1.5285586 -3.6821525 -4.1607103 -2.74181 1.8024702 -4.463392 -1.7936381 -2.5557556 5.23352 -11.573133 4.0992436 1.3856419 -0.32606724 3.9369762 -0.5764325 -2.2719982 8.558768 3.6486862 -1.2646711 10.078045 4.119591 5.215322 5.5869327 2.3753781 -3.9134858 4.6085777 -1.3064377 -1.4272523 6.783778 -14.26535 -8.018197 -4.4450345 -6.9086385 -0.24651234 6.3956914 -6.3907185 3.9086266 -4.933087 1.7112359 11.45747 4.777237 -1.0334439 -2.2189574 2.7046676 -1.4628537 2.108687 1.1559112 1.884815 0.51225686 -7.1686287 -3.7017682 2.4950273 -1.659867 -0.7002311 6.5890336 0.95009303 -7.2918806 0.6917969 2.036663 7.9463663 7.261072 -2.229493 -7.4370217 -0.025492832 4.226612 -4.5423446 0.10583979 -5.8691597 -2.9009006 1.7719568 -5.5538654 4.7220182 -7.5027037 -4.3314266 -4.037448 -0.48956087 1.4181176 6.0630646 2.6755276 -2.968062 1.8805847 9.547007 13.608112 -8.383389 2.8744946 7.3335137 -3.11699 -0.2875419 -7.7151604 -8.963755 -6.3008904 7.162801 2.931894 -2.5163438 4.3857636 -4.0820847 2.1429489 -1.7116023 3.4863973 5.0353894 4.956036 -5.1891084 3.7082653 -1.8676704 2.0187745 4.5449195 0.7665937 1.7544364	(2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol is a member of the class of pyrimidines that is methanol in which the hydrogens of the methyl group have been replaced by pyrimidin-5-yl, phenyl, and 2,4-dichlorophenyl groups, respectively. It is a member of pyrimidines, a tertiary alcohol, an aromatic alcohol and a dichlorobenzene.
90658186	0.48996505 9.6290865 1.306734 -1.4801916 -3.4111953 -12.257416 0.09297265 1.330869 3.7574506 3.0647118 3.6602483 -3.7928126 -4.036806 3.7673607 0.9982474 1.2080327 3.98918 -1.7292477 -14.519846 7.8312078 -5.1863165 -11.939578 -7.7571454 -2.9456556 -5.674889 2.9173534 2.0858989 5.038782 -0.7936934 -5.284363 1.0307899 -3.1001146 0.44845203 6.487077 9.2146845 3.448591 -1.7679921 6.139759 -2.322426 0.399095 -7.6113954 3.957744 1.0729787 -2.2290723 -4.7925496 1.583206 1.0369829 3.1476636 -4.118743 6.8269343 6.9101787 -1.0092287 4.046652 2.3832822 6.2680497 2.4635198 -0.465949 7.0517273 -2.7778864 -3.2329946 4.563479 -6.468462 3.8697064 10.147164 -4.0574694 -1.2308064 4.472414 1.7318653 0.78977346 -1.890355 0.544143 4.5406733 -7.82559 1.8096073 1.5272989 -0.36061814 -6.0172706 6.1244316 1.313912 3.5242364 -4.114844 -5.0550866 -1.2212051 2.807092 2.092897 -4.310298 6.184719 1.9170747 7.1003504 -1.2595958 0.22752662 -2.644093 0.42273995 1.3578311 -1.5986433 4.451207 5.4657803 -0.3512798 -1.5397024 -1.7780616 6.9691935 -0.09456733 -8.437619 -3.8091636 4.147074 -1.1138716 -2.913865 2.8753877 0.4314 4.8948207 -4.2110434 -1.3950506 0.108121246 -0.73455614 9.3525715 -4.155373 -3.6313636 2.2362475 5.37018 4.080657 2.8728874 2.5647426 -9.9740305 -0.47263503 3.9591017 -7.0491567 7.195437 9.051303 -5.9055552 5.7826056 0.97462165 5.1449556 -10.411838 6.968862 14.280042 -1.0940892 3.6024005 -0.35584205 13.106644 5.9955487 -2.001915 -1.112621 -0.3794046 3.9936152 10.2691965 -8.998477 -4.7773857 9.022981 -5.3219643 1.3834955 2.8839035 3.348051 -9.63405 1.9279885 1.9542514 4.0986094 11.242919 7.6181126 9.216374 -4.387503 -8.27765 -0.58222795 -6.4629445 -1.3510424 0.86738604 -2.812759 15.582399 2.1516092 -6.661273 -0.4230623 3.5816169 6.7620683 5.92712 -3.1941555 -3.5058115 1.1092229 12.052253 8.502091 -1.1898837 -1.2459058 -4.724794 -2.178604 -8.218036 2.9708667 3.5147421 0.90666544 1.827241 -1.8188267 3.0171235 -0.048135683 5.3856096 6.072462 3.6354587 -1.5393953 1.5701591 5.4366417 6.401229 1.491943 -0.42609605 -0.7610686 -1.8791538 1.5577909 5.5043106 6.3197513 4.366185 0.592627 1.4702964 -0.50745714 3.2646065 5.453086 5.372385 -0.6633011 -3.3878062 -1.0240095 0.90232754 3.2084033 -2.7539039 0.95129704 6.717356 -1.1630483 -1.7348598 -1.0596057 -1.2814804 6.62386 -6.568252 -4.7116795 -4.59079 4.6366296 -1.3283691 3.1813745 1.4741442 2.9006164 -0.9049967 1.5486146 0.43203402 -2.7297475 4.760522 0.11199099 -7.208173 -6.7793465 -0.42944366 0.25465688 -2.3359394 -0.6957727 6.673699 -1.575963 -3.311568 -2.0299077 -1.435834 -0.8692824 5.4016204 1.2389907 -2.492942 4.8901424 1.9380512 2.8821962 1.3779255 -6.1288037 -2.240923 2.7821097 -3.171696 -3.6842427 0.86227685 0.35535714 1.7582821 -2.2375007 5.6115303 -0.91094977 4.9562664 -4.3898706 1.7955437 2.2116084 -2.1166744 -1.5975969 8.724986 9.2669115 -2.4321353 -5.792647 0.55242866 2.2910974 0.78320646 -1.1409504 -0.14027557 0.7782735 5.5357533 -5.5631914 -3.6309817 -0.47189945 6.31513 1.2017806 4.837111 -7.962046 10.904639 -4.4421935 -1.5025398 -9.522223 -2.7042525 -1.2099711 6.4972563 5.110794	3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate is a ketoaldonic acid phosphate that is 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid carrying a monophosohate substituent at position 9. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-).
90657728	6.745458 20.934954 6.1970744 -8.294846 7.045767 -25.293072 -6.8297725 16.76802 3.6261554 13.822035 16.796728 -13.253858 -1.6383201 9.536074 7.032283 -11.899016 5.7397647 -0.6013182 -30.89891 12.536517 -22.457169 -17.354038 -18.638899 -16.97037 -15.830672 6.709272 3.8366127 17.579742 -8.418635 -15.922635 -2.9528744 -2.7904534 3.0575538 14.569137 16.808422 8.783039 6.031571 17.872864 -0.3058957 5.036386 -15.144083 0.8564679 -1.4679546 -9.059827 -18.00219 0.06633475 11.206299 -1.8890619 -4.989566 7.0682087 23.864548 -1.079613 13.613654 10.536124 16.295296 -5.5247307 2.1821668 -4.571796 -11.372994 -10.797772 5.8068485 -10.4987 8.423776 12.013031 -3.0395367 0.59802055 6.371297 1.0327897 4.8332453 2.8044178 0.06630811 9.41829 -19.517408 7.019324 -2.5261188 1.2721435 -18.816412 8.04293 6.61537 7.98285 -6.535172 -12.03982 -0.6480728 5.858001 0.9045795 -2.658399 13.586805 7.305069 16.093626 -7.6950526 -4.5304484 -3.1256597 5.669239 3.3106303 -7.589459 0.69810414 14.224055 -1.6222327 2.0127478 2.6075418 7.870124 7.5786395 -11.091444 -2.7686973 -1.3834163 -3.072128 1.60676 -4.7331977 8.624883 20.452927 -17.933262 -7.395067 -13.24058 -2.9681616 17.054176 -1.1849518 0.031793267 -0.38421914 12.982407 13.352499 18.258291 -3.6379297 -26.17307 -0.95840824 14.2796755 -24.1706 27.658499 16.584837 -0.463879 19.130178 14.160903 0.63209575 -18.49433 17.871378 25.009888 3.4366784 6.1384206 -2.902433 24.8263 15.8450165 -0.95243627 -5.838652 4.2818847 17.394447 29.351402 -23.174852 -3.755646 24.96555 -23.345524 4.064459 18.828154 -1.2416016 -25.671515 1.3055594 -5.9769793 4.626836 17.833706 18.978004 21.447046 -13.242133 -13.1988945 2.474848 -20.60926 -11.543714 10.457257 -12.663122 29.245474 11.551827 -18.553215 -2.3970835 6.512665 10.331258 13.162262 -7.2850623 3.2482364 -9.132594 23.944645 8.636939 -1.5046234 -6.096787 5.895181 -0.7167645 -8.796845 -3.6114314 12.627778 0.82792026 -5.3973827 -1.5958178 1.9188621 -0.794094 17.202133 10.925349 1.6717498 -4.5518055 -10.01184 3.2101068 3.3218665 -2.8549623 -3.536017 -2.3232927 -9.43501 -14.677133 11.165753 18.10964 2.4677932 4.37902 3.3395624 -3.2265217 15.530654 14.371736 2.2546318 5.7007794 0.31702447 4.423075 0.74812746 10.589452 -5.947799 8.154753 12.564143 -1.2525682 -1.0291557 -11.965098 -10.913151 5.539971 -17.900396 -10.15118 -0.48853326 -0.71218026 1.018403 -4.048592 -1.2896338 15.858347 -4.529274 -7.029772 0.88358086 1.7557423 16.66217 -4.8845234 -0.20311157 -4.178501 7.810588 -1.6514925 -2.937476 -7.0391445 12.242112 -3.0330045 4.2980623 -6.0096374 -4.797693 -0.37327886 13.961667 10.190905 7.309333 -1.3960806 -4.260295 8.361263 6.270949 -20.018328 -4.314034 -6.8225045 -1.3379835 -8.539578 -4.7016945 -1.9724189 4.4360123 -4.8337607 4.024767 4.502717 9.602625 -4.220482 0.40213668 6.444431 15.384407 2.2440083 25.785568 2.6383471 0.7086765 -10.894688 -0.5864309 3.5551145 0.66409767 -10.355654 -11.032312 2.6863115 14.5427065 -9.367881 1.9445812 -8.086549 9.213353 -5.6915026 17.366302 1.4843459 15.941637 -6.756341 4.914344 -17.073862 -2.9712396 9.039788 5.9629 9.27297	3-phenylpropanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-phenylpropanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-phenylpropanoyl-CoA.
70788954	0.80074644 0.88193685 2.168422 -3.384974 -2.3434417 -4.708249 -0.12804303 2.0551481 -1.3619674 1.8236377 3.4568696 -3.035979 -0.29505756 -2.1209898 -2.106606 -3.1593409 -2.6299057 0.20859951 -1.8620553 0.57409644 -5.2490797 -3.8223495 -3.3709671 -3.7074745 -0.5547311 2.583015 1.8668141 1.2781112 -0.5248603 -3.6416855 -2.0443466 -4.9758115 0.30915493 2.6646144 2.3956573 1.2298675 -0.0749038 2.4174552 0.7134095 5.7355866 -2.3737552 -3.5577428 0.09705594 0.0772109 -2.689946 2.3709354 0.23432358 0.70796597 -2.7446418 1.5461559 5.0783377 -0.012065068 2.3771393 2.953559 2.4150612 -0.09261057 2.0992208 -1.3087795 -1.5896358 0.537142 0.87753046 -1.3937231 0.7095733 0.93256456 -1.5219356 1.6488667 1.7958121 -0.74419093 1.7051586 -1.0029807 1.5089607 2.3168983 -3.1344614 -1.3454472 -3.5823462 -0.6623776 -2.1670332 -0.856439 -0.65554523 2.162262 -2.032477 -3.8611534 -1.1845937 0.81431 1.2663321 -2.084063 0.14445697 4.2749095 -0.9272687 2.3525918 -0.56582946 1.5763106 -1.1395378 0.6619745 -2.7619965 1.7025478 1.0299337 -0.43904933 -1.4541283 -0.7503411 1.6452506 -0.028677233 -2.3492665 -2.45288 -2.5137768 -0.8579347 -0.56489044 -1.442569 0.22362757 1.6460296 -1.7597733 -1.2557505 -2.0285823 0.7082052 2.1232984 -0.14280598 1.7452087 -0.8252623 2.2854705 1.4414929 4.1063232 -1.4868399 -2.5734267 -1.5046146 -0.63202333 -2.4747596 3.2068663 4.3461943 0.051666625 -0.51133794 3.2742743 -0.5217897 -2.4741883 0.464081 1.4881431 0.6664733 1.318012 -1.277371 5.854412 -1.1629031 -0.6828014 -0.45920008 1.5877961 4.5781584 4.186716 -3.1262548 0.62102455 2.3601484 0.08523812 0.83478653 -0.13907477 1.2817516 -4.6546087 -1.5918351 1.1552411 -0.061517816 4.0172157 1.1502653 1.9003059 0.6475264 -4.4691577 1.9682196 -0.28583914 -3.3980582 1.0153736 -5.1082425 2.9115994 1.403616 -3.5510201 2.7144737 0.36419177 2.0608342 0.13030364 -0.53126884 1.1667407 -1.2822138 3.932455 2.3002048 -0.58854187 -5.2733207 4.0348 0.43748218 -2.5367053 1.2303971 0.8771902 -0.70479035 -2.805995 1.3638116 1.7103022 2.9773474 3.6791713 5.757805 -0.2795093 -0.79130065 -4.6400013 1.2718893 1.044462 1.6909777 0.723821 -0.80983394 -4.1425247 0.11372654 1.4434327 3.4309177 -0.7764347 -1.1634978 2.0561922 1.0251424 1.9299406 2.6359255 -1.3052711 -0.27568725 -0.76027524 -0.70318615 2.344149 -0.85705847 -3.4784586 -1.5935986 1.7777406 0.9279594 0.75731385 1.5874115 -2.0392196 1.8235028 -4.9472556 -1.0896046 -0.10278272 0.10646495 -3.0463107 1.8183349 -0.6970414 2.1877458 -2.8424923 -1.0469136 2.8254285 -0.84553176 3.222083 -1.09446 0.2043972 1.0205547 2.930501 0.054785103 -1.9210061 -1.3270029 1.9649351 -2.2629657 -0.87484 2.4119005 -3.061602 1.3097574 3.6035514 1.6476864 -0.40386137 2.580269 -0.93704987 0.12661111 2.84193 -3.7015934 1.666119 -0.9946588 1.8233598 -2.14106 1.8142933 -0.36208764 0.5575303 1.882401 1.1747545 0.17608562 4.434881 -1.2232808 -1.2935178 1.1740776 4.088825 4.1692324 3.47135 0.16711451 2.4107583 -0.04615122 -2.840661 -1.6167359 -1.7759414 -0.44030464 -2.5637033 -1.830543 3.9210286 -0.26515403 -0.3130117 -0.16988535 2.0313747 -0.00023078918 7.251848 1.490803 2.4117222 -2.610205 -0.8163738 -3.2541232 -0.93664724 0.30304623 4.8135633 1.0158129	Monosodium L-glutamate is an optically active form of monosodium glutamate having L-configuration. It has a role as a flavouring agent. It contains a L-glutamate(1-). It is an enantiomer of a monosodium D-glutamate.
3768578	-0.5707219 3.621066 -2.622537 -0.9984594 -2.83458 -3.978123 -2.821486 2.1112108 -0.72287667 1.5808451 5.4214025 -3.5722497 -0.33615878 4.951855 2.1629915 -3.9017231 2.5802312 1.0278931 -7.337219 2.584438 -3.7717328 -3.5609057 -0.98680556 -2.021371 -0.66551864 -1.7719955 -1.223993 4.3984637 -2.7441149 -3.9204159 -2.4892414 -1.0923138 1.0869476 3.639679 1.6180372 3.0961773 -0.34438515 1.648371 -0.76947534 -1.0580626 -1.2179575 1.363114 3.9268446 -3.1691 -3.0670514 -1.2618352 4.799949 -2.9120421 -2.2968647 1.1069858 5.0571 -0.15199517 2.530583 3.8435316 -3.0902162 3.3536468 -3.797231 -2.9570203 -3.376283 -0.56094235 0.67599446 1.2885294 -2.421286 1.0253416 -4.113592 1.7865603 1.8498616 3.371325 -1.3198495 2.3288486 0.38725057 1.3131198 -1.4740865 -1.0579252 -0.10204721 -2.5270689 -3.3611336 6.2878866 5.6829886 7.3547297 1.1137131 -3.277885 0.042177007 2.6612654 -0.79380596 -1.655205 -0.9089042 -2.2337468 5.9884863 -2.3354409 0.15803522 -3.3729284 -3.3322482 0.48327288 -1.1337107 2.4194212 2.9517813 -0.8479476 -4.6084 0.60956585 -3.0586026 -3.947163 -4.731547 -0.4851903 3.6501613 0.58209425 -0.9924826 -4.623932 0.09216904 1.6984094 -4.956285 -1.2447064 -0.7552295 -2.5471468 4.28091 -0.4080757 2.1185188 -1.2485695 0.6310655 6.0855293 1.7007973 -0.9221129 -4.6490245 -2.2784207 5.68601 -3.9703102 4.8424463 1.8149964 1.2861696 1.6918073 3.8220196 -1.0549066 -4.778837 0.9169368 5.5319257 2.6999028 2.233707 -2.7199988 1.4684622 5.651447 -2.3661227 -0.31629574 -1.284766 2.570906 6.470344 -2.5031269 -4.682428 2.2037764 -1.8463669 -1.4802858 5.7602234 -4.258289 -7.080818 -0.031017289 -0.7125578 -1.0052269 2.5494332 -0.6761625 -0.75366414 -4.4715114 0.44426358 1.2175301 -4.2782736 0.7137257 1.6371241 -2.8892796 6.631486 1.7134058 -4.254929 -3.0399575 0.61502975 0.9856062 3.6208467 -1.3670316 0.9757029 -2.2321444 3.3473315 1.7957916 -1.2297562 1.3552685 2.6157181 1.5488981 -5.587637 -0.86516994 1.3764448 1.1082678 -5.87634 4.72533 -0.48643756 -0.20605715 4.6862483 2.1860995 2.1683369 -1.4826602 -2.7146785 -3.050272 5.564249 -0.71800876 -1.2229007 -0.0698955 -0.20608059 -7.700371 2.9667602 4.8863564 1.7847902 3.0812237 1.3046646 -2.4603705 4.5183444 3.0068092 -0.9608597 5.140658 0.44121593 0.6323589 4.901882 -0.559591 -0.47168413 1.0249525 -1.2182226 0.48675415 1.0712844 -5.422247 -3.657206 -1.070022 -3.837782 -2.202706 4.6084423 -1.4842087 1.4642386 -1.7950821 1.4786788 6.5485525 2.4590573 -1.0843956 -0.97629344 -0.31524843 -0.6531312 -0.1671441 -0.013148518 -3.009704 -0.60750544 -5.511639 -5.6439576 0.7446371 -2.1318698 -2.951654 4.336563 0.75656533 -3.580068 -1.2600464 1.6661055 3.6541035 2.8210564 -1.0539315 -3.0398664 0.33774924 2.9519193 -2.4904683 1.861581 -4.4353065 -1.1400028 -2.9732573 -3.4662623 3.2946293 -3.3993979 -3.0708637 -0.15155488 1.7274418 0.46012443 1.9046173 2.403439 -1.0085618 0.8918147 8.983662 6.2249017 -1.7693995 2.817345 3.3652725 0.53712845 -2.9378047 -7.245344 -5.435848 -4.03207 5.6918015 4.5363255 -3.7858033 1.1477089 0.59303457 6.0950327 1.5740747 3.402244 -0.60328424 6.3709207 -0.79547715 0.5727674 -4.020121 1.6559044 0.02911517 1.4407575 4.3233232	Menadione sulfonate is an organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a menadione sulfonic acid.
70680366	3.2423155 7.728163 3.1749208 -14.9977865 1.9277 -9.977413 -4.9293385 9.377543 -10.432681 5.465086 10.15633 -15.361975 1.1078131 -4.69233 -2.7662206 -6.649981 -3.1514783 8.09328 -17.026192 -0.3548482 -11.129531 -7.2104096 -1.1437213 -22.579733 -5.040284 13.3634815 2.725088 15.048061 -10.004926 -9.238627 3.5590727 -9.616253 -2.7715518 10.648809 13.619105 11.104772 -9.259625 22.511765 -5.70616 12.477046 -2.9580185 -16.864649 -1.4884598 -3.4642966 -17.972319 -0.96031034 -4.493918 6.6944737 -1.6184192 13.095906 12.228254 6.976837 10.546803 9.230743 8.255856 -12.332173 3.8083806 -0.4516707 1.1061225 -7.1705093 -3.5944092 -19.552614 4.426055 21.869673 9.308711 1.3164414 0.81432587 -1.0396652 4.22389 -4.8993473 -0.837199 -1.2964547 -9.011529 8.927804 -4.940429 0.8492216 -3.1901796 10.101557 2.5862072 3.9657605 -13.150986 -2.0790246 0.7886056 13.313666 4.5812163 -2.097134 5.820136 4.8246627 22.469097 -9.95074 3.8407063 9.914032 8.82204 -2.4703066 1.5790346 0.16082922 0.70280486 1.8131782 6.570612 13.819264 9.567463 7.891438 -8.77099 -1.7220153 -12.961377 7.8881173 0.4340881 5.1580696 6.1881166 15.184256 -9.750186 7.506895 -14.856689 -3.5571618 2.421236 -3.0335677 -4.3760552 8.395402 10.070817 18.18609 19.802982 8.029679 -11.421808 0.9180806 7.202682 -25.676718 13.28758 20.302658 0.7124013 9.837254 21.07282 -11.549292 -7.347706 7.3337345 11.42579 -6.6060767 6.741373 4.400881 24.501009 -1.9815947 -12.024624 1.8369738 2.4608872 10.010267 19.165916 -27.452175 -9.227613 18.473886 -15.269019 1.2246121 4.818841 -1.9064816 -12.856149 6.9678025 -8.831237 4.3351555 8.593942 17.93804 25.094646 -1.895454 -16.404125 4.360897 -9.32428 -14.040185 12.90433 2.79136 10.709795 15.104221 -7.506425 11.862707 4.855836 16.84159 -3.0205379 0.9891258 -5.646905 -2.5793638 24.070557 11.2248955 -23.593319 -25.147522 2.3768382 2.6228075 -8.835889 3.8067842 13.128777 8.773 -3.5150578 1.1931586 9.789288 17.56162 5.51314 22.10828 -5.6450524 -2.996797 -0.21320596 2.473642 2.1833742 12.281892 9.972658 2.5020704 -9.56623 -1.2232535 6.177715 6.5607824 3.4910932 -13.772564 1.5973017 -0.21824121 1.5651156 0.21302325 -5.6728244 -2.1374502 7.9881682 -15.639492 -0.48619246 -0.4964072 -11.779559 -2.718568 14.316368 -6.6463914 -5.8692846 10.1018095 -8.165257 7.942758 -31.06283 4.166583 -9.360307 1.4376521 -12.627155 15.143051 0.056106105 3.217252 -10.508448 -7.8653374 3.2477548 -1.1255945 17.848047 1.0060524 -8.451199 0.96751595 -2.8660107 -5.3956056 6.740097 -5.3136263 7.7857146 7.6030474 2.2981575 -5.3967247 -8.046572 13.732081 11.204834 -0.858072 -1.5683868 5.3246193 2.641229 -7.4670887 11.289986 -11.353182 -12.0755415 -6.0759215 3.373022 -9.960342 -1.8575164 -6.2508197 9.738349 0.7929089 3.2538855 -9.698998 13.925699 -6.454361 -8.700394 -7.894187 0.10994458 3.951891 2.9600656 19.53663 -5.925185 -5.1844788 12.300213 -7.683207 -10.626765 0.37907234 -4.8873653 -1.8693572 17.021559 7.400897 0.6734042 -0.04032679 12.534324 10.584962 15.000541 4.418231 11.246792 -2.7808626 4.3619237 -13.593091 8.055531 -0.2860759 7.227113 8.077178	N-docosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a docosanoic acid.
71297364	-5.5824594 11.302859 6.876 -1.468416 0.9938554 -33.524597 4.14857 -0.7764474 20.022263 8.051879 -0.29984233 -8.55834 -15.70232 9.421261 8.47485 -5.1053863 8.930358 -15.493694 -39.285656 18.958757 -9.641369 -25.689028 -19.353603 -8.825173 -14.230656 3.3553843 5.2999887 10.438486 2.443062 -10.458374 4.3680916 -3.6979034 5.274327 15.001355 27.740099 0.75213385 -9.148841 17.307112 4.8090363 0.6090658 -18.022678 7.2710185 -3.038358 1.9864674 -5.4703403 0.18139541 -1.5751383 12.802233 -2.2049978 35.624523 12.421993 -5.3747582 17.453066 3.5227253 25.891668 -0.2509977 -6.440708 17.051897 -6.27687 -4.5341997 8.045539 -12.289747 2.5985205 8.941622 -11.062257 0.4141038 8.243874 6.639098 -1.409362 -12.36365 1.6339557 8.024542 -18.180874 6.772206 -0.5045197 -11.498264 -29.15113 18.289906 -0.99054044 3.7315986 -16.33878 -12.551799 -9.903565 5.1683354 9.926214 -4.3074956 15.43653 4.7982035 14.097845 -5.2771587 -2.1499414 0.13006659 -0.6393987 7.1121235 -3.4178407 -8.127688 14.911155 5.002613 -0.39479393 -6.181138 16.644958 -1.1919346 -23.697798 -1.2209201 14.852802 6.4369984 -2.9933157 2.658229 3.1660786 9.153074 -12.943953 10.378623 6.068834 -3.3895628 24.51405 -16.5007 -7.1835456 9.561254 17.036814 14.318566 15.52021 5.8688073 -19.216434 -6.223797 12.008951 -32.33938 27.827347 14.070245 -20.547464 14.13608 0.3431872 8.332393 -21.964573 28.927496 35.414433 7.169257 8.213332 -6.0168524 28.0793 23.212618 -13.955193 -0.5395291 6.484226 8.382827 37.60198 -14.115624 -13.037454 27.97268 -21.658733 3.52799 14.354607 7.09743 -16.834854 7.286539 0.7927723 8.97216 31.403217 17.389204 34.156876 -7.3198395 -31.80801 1.1826895 -15.699883 -1.4741195 10.229769 -4.8446927 46.864582 13.3299885 -19.54226 0.124386206 13.283198 19.024502 14.645462 -3.732779 -5.6909056 0.36957926 23.494818 22.794676 -5.6963124 -4.099269 -17.709305 3.8477545 -16.553732 0.9227355 1.8388081 -5.9885793 4.705221 -13.563894 6.364881 -1.2320083 11.806095 8.893985 4.429812 11.249691 1.119205 12.636515 3.4893987 1.9937307 3.8572779 4.213916 1.1003786 -3.1070077 9.168274 22.917881 8.574263 -1.8503276 -3.0833635 1.1733558 -0.56678045 13.520245 3.4052482 -4.362492 -12.322719 -6.4773374 -8.497205 14.45483 -4.521648 0.054447666 8.693612 -9.870747 -3.662304 -0.3566899 -2.1811612 16.729517 -7.3579354 -15.829239 -16.130915 6.184941 6.8406796 9.225091 -0.3825372 4.233656 3.70686 2.378965 -3.7902424 2.6783547 17.545012 -1.6810175 -23.816969 -10.445312 -4.9160004 -1.5343354 -0.5519298 -4.9801383 13.908827 4.046481 2.8941495 -11.730458 -5.084563 -3.0555184 6.262227 5.832342 -10.82342 9.414154 10.556961 13.557178 0.47016096 -24.60751 -10.691962 6.051754 -11.385062 -11.841107 4.2964363 -2.4810393 3.3238933 -6.974317 11.876936 10.357904 17.883583 -4.3579626 1.9824739 1.0311774 2.6315718 2.345749 25.799122 23.696533 -3.1157017 -11.488999 12.714475 11.489837 -0.0771991 -4.0228615 4.489127 0.6425842 17.108912 -15.597914 -9.610059 -5.986719 20.759493 5.850939 10.004804 -10.626757 29.53735 -2.9179144 7.5168347 -26.384369 -4.419102 -5.923505 14.763871 6.8863115	Alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino tetrasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the hydroxy group at position 3 of the mannosyl group has been glycosylated by an alpha-D-mannopyranosyl residue. It is an amino sugar, an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.
440171	1.2593205 4.165527 -1.4204413 0.8314998 -0.05197805 -3.947494 -3.1686137 1.0802774 2.5235777 2.049608 2.7059119 -2.7484457 -2.4734547 4.522883 1.123479 -2.3735416 1.1908594 0.22580843 -5.748521 2.4989088 -1.5522316 -2.65342 -7.500175 -1.3517122 -2.7049675 1.7895421 -1.0097302 1.774109 1.6203313 -1.6017189 2.8281066 -2.4109128 1.9278748 4.181653 5.8503795 -0.71994036 -0.10706991 2.0007868 -0.20008935 -3.6279988 -3.7744489 0.012944955 1.2197587 1.2466935 -2.5680041 0.0787465 2.3352528 0.59744847 -1.9083441 2.8175194 3.5300024 -2.3597288 3.368658 2.6129062 2.1429877 -0.21135102 -1.8119774 1.6515551 -2.6224513 -0.31242895 1.9094143 -3.2277539 0.39803606 4.38641 -1.0143136 -1.8508126 2.5040233 2.1658647 -0.17110267 -2.627663 1.137406 -0.875581 -0.44098145 -0.14489082 0.81897384 0.2333568 -2.5237985 1.6742439 1.0928078 -0.67550015 -1.6692824 -2.7564774 0.92556125 1.7380192 -1.9915621 -1.4624739 3.4909012 -0.3175851 2.2337923 -1.3839616 0.8240558 -0.44921005 0.8896478 -2.0044672 -3.6519098 -1.0027838 1.9128623 -1.6017933 0.5740439 -0.6016373 3.4626617 0.8860436 -5.5767555 -0.6914552 3.7906656 2.5262413 1.2938848 2.7766805 0.9216048 0.61093444 -1.7024308 0.95628995 2.1844933 -1.4412913 6.3813415 -2.7321408 -2.527175 -0.3895309 5.190749 3.7806735 2.6343944 1.7926618 -4.5039573 -0.48142344 2.379258 -4.773069 3.7930074 2.2794514 -2.3542354 2.343514 -2.174569 2.1744297 -3.1189904 2.0727983 6.557547 0.64020216 4.9365788 0.92087495 4.6967387 3.7714782 2.3770304 -1.2396952 3.801891 2.9175205 2.6121402 1.0255566 -1.2501898 6.0654836 -5.2485204 -1.6646518 1.4572291 1.3504559 -2.8327842 -0.48534912 1.2987906 0.53419715 4.2204466 2.5228164 2.103204 -0.89337754 -3.5972126 -0.7103589 -2.7510884 -0.08417226 3.081799 -1.7041286 6.753588 1.6605642 -3.3681931 -1.1267226 0.8058724 1.591919 2.4108264 -2.9060163 -1.8633333 -0.0037335306 3.0677521 1.464649 0.23791951 1.7040656 -3.7838314 0.23784676 -2.7005916 0.23502178 0.1311912 0.3256302 2.8466368 -3.0931742 3.0911715 -1.0085626 2.2441602 -0.098882735 -2.1994307 2.6631951 -1.982876 2.239133 0.07109526 -0.75271815 1.8502599 0.37208176 0.6829935 0.8452399 0.41699833 4.977088 2.7153916 -1.069626 0.9408386 -1.1906508 0.6888657 0.9915276 1.112963 -0.80752075 -0.8583136 -2.426581 -1.0766588 1.4386467 0.6674737 1.1136415 0.7279741 -2.2747922 0.29721165 -3.9408298 -1.2631835 1.8231634 0.16328853 -2.5352437 -2.595348 -1.9461993 -0.4624464 0.38238403 -0.9932938 -0.7368886 1.0958824 4.1172996 0.1850358 -1.103389 1.4242402 1.5917554 -3.6564248 -0.99743354 1.0373753 -4.2579837 -3.9502058 0.009542972 1.7385092 -0.6396138 2.7085166 -0.93804455 -2.5760603 -1.444825 4.993403 0.7854173 1.1405959 4.3994164 2.3626778 1.7078335 2.069077 -4.8807664 -3.8787613 -1.5693432 -1.6898214 -1.5882205 -0.37746346 0.055628102 -0.99004245 -2.422696 1.0981277 0.4115349 3.910246 0.38534138 0.49716437 -0.19597082 0.9381699 0.15448825 5.630615 2.7656956 2.0670416 0.41291508 -1.1909431 2.5720663 -0.060925957 -2.0312161 -0.2641859 1.0741209 2.5947926 -3.260449 -4.9816756 -2.5698776 2.9032562 1.2427856 1.1977484 -1.6356127 4.991997 -1.7014416 2.2133765 -4.1365385 -0.2553621 -2.6216874 2.8506992 0.52666855	Glycerol 1,2-cyclic phosphate is the 1,2-cyclic phosphate derived from glycerol. It derives from a glycerol. It is a conjugate acid of a glycerol 1,2-cyclic phosphate(1-).
10880539	-1.6076986 3.0211134 0.7217909 0.76993155 0.5706481 -10.874636 0.76105124 -0.0067780092 5.240827 2.4415333 0.93605053 -4.0392447 -5.1102314 4.000206 3.0459316 -1.9568069 1.6445988 -3.8628252 -12.204192 5.6416087 -4.3815317 -7.289006 -4.556393 -2.4020815 -3.6911123 1.245993 0.8362714 2.4047885 -1.1037136 -2.4835896 -0.4229899 -0.039968416 1.3693314 6.0180845 6.950685 1.2470714 -2.7309568 4.8572955 0.14852053 -0.4689225 -5.4415956 1.0749282 0.71111953 2.3516774 -3.0695424 0.9808994 1.4391155 1.5818728 -1.9287747 9.875835 2.7179646 0.39987305 5.3410273 0.748287 5.3059745 2.404593 -3.4475238 4.6712294 -1.7425315 -1.7215781 3.1990895 -3.3390477 0.7466311 2.093503 -4.522231 0.24479881 1.7329141 2.6942537 -0.75661117 -3.2560391 1.727194 1.1348999 -2.9342709 1.5309029 0.19864507 -4.177464 -7.037312 6.259885 1.3151472 2.8235977 -1.9655809 -4.2623734 -2.551157 1.9954982 1.1857392 -1.0284283 2.3284018 1.7843006 3.681376 -0.95492476 0.14370108 -1.135462 -1.9373348 1.9556762 -0.06685723 -1.054406 5.9027476 0.33878878 -0.70479274 -0.59552866 1.2094636 0.32564455 -7.2814054 0.9546955 5.068013 1.3718634 -1.4336865 1.2414268 1.3014516 1.0607702 -6.5111938 2.7081847 3.1197364 -2.0293832 5.8229136 -3.734811 -0.95169455 2.7346425 3.1622794 6.0952034 5.1260242 0.9948977 -6.4925056 -4.22071 2.8205957 -7.0207977 7.3047976 2.4617999 -5.27894 3.9902585 0.81315553 1.5036888 -3.8524354 6.6298084 9.136244 0.9181079 4.6105084 -2.280135 6.3114004 5.654944 -4.3481913 0.24742538 2.5190463 0.8605624 10.796176 -1.5645843 -5.3994045 6.86304 -4.751484 0.18093869 5.6915607 -0.43763173 -2.411233 0.1264791 -0.30756724 2.6780365 8.254948 2.458746 7.8891935 -1.9082704 -6.6475124 0.9013649 -4.804933 0.7571335 2.095432 -1.711518 12.249852 2.429401 -4.9410477 -1.1588225 4.596247 5.014683 4.2690907 -0.79470813 -1.4040965 2.1382022 6.6782312 6.2949705 -1.4894964 0.09109191 -4.922978 2.9113998 -5.247895 0.2644093 0.8802049 -0.34448594 2.538969 -3.3427868 1.7654432 -0.6787738 4.2288327 3.775784 2.506704 3.4347632 0.41882366 2.525388 2.6123552 1.4867901 0.0665286 -0.2959085 -0.4472233 -2.9359078 4.003067 6.05708 2.7227767 0.9668635 -1.0364488 0.7703621 1.0736485 4.9749994 0.39117265 -0.0038871765 -3.7508924 -0.5743163 -1.2975931 3.224606 -0.6181217 -0.29490584 0.86024106 -3.9065084 -2.3294263 -1.5367165 -1.5303632 4.7362604 -1.3178341 -6.2263956 -3.8522346 2.0315814 2.6035683 1.5876621 0.78952324 2.5703614 1.0943177 2.8100557 -1.6285405 0.3045702 5.5919814 0.21421698 -6.424623 -3.0743084 -2.4031312 -1.8795872 -2.048545 0.36520553 2.8213334 1.5611849 2.392337 -3.7361267 -1.8399345 -1.8291537 1.4657979 2.534966 -2.4711847 3.1279988 1.9097129 3.4764895 0.27777708 -6.3696685 -3.0599096 1.8058082 -2.385819 -2.8433216 2.0151503 1.3455691 0.5834498 -2.9109962 3.62585 1.9641545 3.4413893 1.2081416 0.39579374 -0.241666 -0.24656242 2.0097618 7.9633784 6.5455256 0.0048456118 -3.6699662 4.1699376 1.2442757 -0.72313523 -2.241665 0.52840596 0.98404956 7.003087 -5.3792143 -0.94720304 -2.0838432 7.113871 2.913292 3.5853202 -4.3511896 9.193223 -0.9773966 0.57007974 -6.574719 -0.63836384 -1.422357 5.085316 2.1881285	6-sulfo-D-quinovose is a carbohydrate sulfonate that is D-quinovose (6-deoxy-D-glucose) in which one of the methyl hydrogens at position 6 is replaced by a sulfo group. It has a role as a metabolite. It derives from a D-quinovose. It is a conjugate acid of a 6-sulfo-D-quinovose(1-).
16656807	-1.4514953 1.3664844 -0.83432764 -1.662487 0.13658857 -3.8108928 -2.60711 1.1261253 -1.4048976 1.9121492 3.5679486 -3.8079085 2.237771 2.6334088 2.491466 -0.9701347 3.4378364 1.1494354 -7.2872057 3.151595 -0.7494888 -2.1061165 -0.43905056 -5.045995 0.90895635 0.5052896 -0.008171678 5.461944 -2.0397418 -3.5521224 -1.1409765 -1.8456473 1.8103933 3.8889458 1.3533282 1.5940708 0.3148004 2.264725 1.5636522 -0.61046135 -1.6352847 0.17253509 0.29817504 -2.4379654 -1.7497352 -1.2901897 4.8443623 -1.8349937 -0.8388295 3.1665506 5.0666485 0.825266 1.9886734 3.0945776 -1.1479964 -0.009785682 -2.8675668 -2.7348738 -0.9644551 -1.2039202 -2.1094594 -2.8520148 -0.5768737 2.5689547 -1.342444 0.4650207 0.9059492 0.2108798 -1.7797983 4.033418 2.0872276 0.8683601 -1.425987 0.6552904 -3.6433706 -1.6229285 -3.918915 2.5502303 3.6770668 4.62235 0.41583064 -1.7449274 -0.81404084 2.4758482 -0.38970017 -2.0972493 0.026776772 -1.0539749 4.9456835 -0.32021296 -1.5923442 -3.773048 -0.34755093 1.6311857 1.2547231 0.6076834 1.9112905 -1.421011 -3.5479996 0.52166116 1.4522967 -1.5316511 -3.158039 -0.81618536 0.8793504 0.5689486 -0.111720845 -1.3384423 -0.14180489 1.1346309 -1.3167046 -1.8234942 -2.4386604 -0.7212814 2.935653 -1.5104744 1.6842368 0.43541414 0.82819855 4.0380354 1.3004501 -1.6002967 -2.1599712 -1.0829797 3.6678622 -2.9378028 4.0308967 3.1253333 -1.1389408 1.8323283 2.6174185 -0.6104195 -4.7824893 0.98703754 4.431375 2.3849514 -2.1197822 -2.025556 3.0551212 3.51719 -1.6251717 -0.021413304 0.87386596 2.1722002 5.8301277 -4.545582 -2.6937122 1.979861 -4.17953 1.1676127 4.0128493 -2.1313558 -5.7479844 1.730028 -1.0544891 1.7178388 2.1185584 1.4893079 -0.70761895 -3.062936 -2.2153542 -0.033978447 -0.098417915 -1.3057053 3.0810113 -3.4575934 7.077904 3.6784706 -2.014844 -2.896672 -1.8410808 0.46384597 4.42659 -1.1123561 1.7440447 -1.5430388 3.839891 0.2566963 -3.809646 0.00012610387 3.7314003 -1.380342 -3.4916484 -1.8283331 2.078849 0.30306333 -4.6513443 1.5991378 -0.039315946 1.9137294 4.963638 0.39303935 -0.49664995 -1.0714138 -4.179197 -0.26001564 2.6831212 0.16288675 1.4003946 -1.45337 -0.16321704 -5.357511 1.7937042 1.7534378 -0.7916332 -1.2325556 0.03738144 -1.0368086 3.3041623 0.8534548 -1.1697239 4.673737 1.0516077 -0.75339013 3.8622565 1.4260657 -2.9940205 3.4525814 1.6663995 -0.7836483 2.4888995 -2.2638206 -3.2446163 -0.97532403 -5.303239 1.3755546 2.2289326 -1.1743041 0.19760014 -0.7652823 2.8181677 5.8968673 -0.81506836 -1.0800712 -2.0625772 1.4004692 -0.9092956 0.61160123 -0.21025181 -1.5242673 1.8109142 -3.1961544 -1.6373538 -0.11044237 -0.17246087 -1.9488388 2.6601906 -0.8002642 -2.7583559 1.8731444 1.8671526 3.6990411 3.19986 0.6448294 -2.4035678 0.01653332 1.9787678 -4.6014323 1.0775707 -3.357812 -0.19519699 -2.9495735 -3.721732 -0.57685375 -2.140822 -0.6464773 2.1460488 1.6178511 2.5892336 1.0952716 1.5513972 -1.6995404 1.4561635 8.484199 5.9762273 -2.335484 1.8899572 3.7031207 0.43857196 -1.3492073 -4.924899 -4.3817263 -4.02241 2.2053347 3.184291 -1.8134935 1.6389555 -0.39097184 3.0887175 0.82767254 3.109986 1.7218422 3.5598073 -1.0761721 1.5801 -3.4785867 2.1512194 -0.114179865 3.3462033 2.7654817	2-(3,4-dihydroxyphenyl)-2-oxoethyl thiocyanate is a member of the class of thiocyanates that is 3,4-dihydroxyacetophenone in which one of the methyl hydrogens has been replaced by the sulfur of a cyanosulfanediyl (-SC#N) group. It has been found to induce the expression of the endoplasmic reticulum chaperone protein GRP78 (78 kDa glucose-regulated protein, BiP, a highly conserved member of the 70 kDa heat shock protein family) leading to an attenuation of the unfolded protein response. It protects neuronal cells and retinal cells from endoplasmic reticulum (ER)-stress induced cell death. It is a member of thiocyanates, an aromatic ketone and a member of catechols.
4383090	1.0951407 2.1544983 -0.24001634 -6.740217 0.6619461 -4.5612774 -1.0459644 5.2320647 -4.392862 2.240762 2.9807951 -9.172039 0.28313226 -2.2648451 -2.0936565 -3.7654598 -2.0188556 3.295871 -7.374929 -0.41733736 -5.444291 -3.232425 -0.6862749 -11.880503 -2.0287433 6.440611 0.6557637 8.001859 -5.283006 -4.5434294 0.9161659 -4.1859455 -0.6351329 6.0283613 5.859661 5.6102796 -5.1702023 11.835359 -2.9481351 7.0289297 -2.0879846 -7.404661 -0.63340646 -2.0084915 -10.13933 -0.9077923 -2.1210217 2.9118168 -0.15672064 6.355492 5.7407637 3.0277472 4.7529597 5.6636744 3.6950366 -6.084051 1.8278558 -1.5859368 0.917803 -3.3557663 -2.1111126 -10.413116 1.8806349 11.575749 4.1212296 0.65073615 0.17971694 0.22339806 2.2888615 -2.2302408 -0.19024885 -0.024161767 -4.789364 4.533143 -2.1718295 -0.92486924 -1.2024808 4.9215183 1.4720597 2.2834294 -5.9286313 -1.4062552 -0.33613408 6.419151 2.3497515 -1.3375461 2.4360409 2.680932 10.711681 -5.1680784 0.9815872 5.813239 4.6413136 -0.86590517 0.61516184 -0.16434121 0.31684786 0.22688575 3.1250117 6.93548 4.2434416 3.5611417 -4.414874 -0.7607684 -7.2274623 4.637608 0.064348 1.8787683 2.7900717 7.782236 -3.9751406 4.538425 -7.521164 -1.4001476 0.2621907 -1.5670265 0.18749568 3.8534603 4.21746 9.362089 8.983534 4.487575 -6.3160796 0.23182628 1.8948767 -11.979152 6.1319356 9.406998 0.80785704 3.738686 11.171495 -6.775346 -3.9076872 2.903156 4.8489203 -2.757855 3.803166 3.4425714 13.042192 -1.2823436 -6.9104724 1.0439501 -0.07625916 5.0040684 9.308207 -14.131348 -5.4886594 8.861272 -7.211336 1.0579902 2.2996645 -1.6418483 -6.931529 3.6065412 -4.2062516 2.1831732 4.8692164 9.014872 12.239749 -0.38179556 -8.347926 2.060305 -4.7668757 -7.1371126 5.32206 0.6750363 5.6052456 8.319417 -3.7558734 5.405707 2.494919 7.529488 -1.1658739 1.2253807 -2.6078756 -2.1183212 11.373512 5.218247 -12.297473 -12.62718 2.350967 0.5734177 -4.0775785 1.8103567 6.9820533 4.8060603 -2.8000116 1.5090871 4.455718 9.55404 3.4050324 11.006376 -2.8845124 -1.7445396 -1.0223411 0.69116205 1.1638052 6.889445 5.2523727 1.1693949 -6.638409 -0.2530652 2.9107957 4.368606 0.51326936 -7.575597 1.8888203 0.34151185 0.7488153 0.58129156 -2.7992 -1.1082499 3.262317 -8.336834 0.919461 -1.5688356 -7.055366 -1.26866 7.6346145 -2.9749959 -3.3741944 4.5282207 -5.14211 4.0759606 -16.208372 1.9112608 -3.9344103 1.6377151 -6.9495196 7.5230923 0.08019845 2.0545444 -6.3276873 -4.0705123 1.2734365 0.27192593 9.387698 0.66177493 -3.3472755 1.1556109 -2.1926877 -1.9991423 2.7672899 -1.6114682 3.0073047 2.4281917 2.1317742 -2.341628 -4.4031587 5.057552 5.8533845 -1.2684531 -1.9514849 2.4704187 0.4049855 -2.6446304 5.3266606 -6.0012383 -5.995966 -3.098469 1.1703372 -5.209093 -0.801229 -2.5715947 4.2128143 0.73318374 1.1067294 -6.290275 6.031716 -2.9947984 -4.922595 -4.062293 1.3814342 3.0272684 1.0215789 8.679407 -3.1026292 -2.7864203 4.834394 -4.781019 -6.4663124 -0.4873888 -2.119338 -2.3508422 7.5110235 2.8150766 0.41514668 0.3437167 6.0303383 4.7791786 8.296178 1.9845182 5.2331977 -1.239439 1.3489571 -7.7093916 4.7399287 -0.8409974 4.217802 5.1012163	18-methylnonadecanoic acid is a methyl-branched fatty acid that is nonadecanoic acid substituted by a methyl group at position 18. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a nonadecanoic acid.
91859299	-2.1415653 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442666 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.9139863 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.3872097 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.1080074 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.59156543 11.877016 1.0862191 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365625 1.844719 -6.8017507 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911963 -1.0308537 -0.96332484 -0.69311726 1.5473667 -0.89212114 -3.5334797 6.2118125 3.159934 0.81476295 -3.2498066 7.2210183 -1.335032 -10.354687 0.04335826 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.4815648 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.016809 5.747253 -10.765065 5.961889 -0.7320865 2.9677012 -8.970778 11.816296 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.223079 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.014529 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.268749 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.04447 5.711235 -7.6263504 -0.7046113 6.5466056 9.388853 5.512938 -1.364393 -2.4606762 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089662 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520623 -1.2114961 4.9758477 4.353188 1.8927487 5.3719754 1.1418282 5.6038294 1.2082323 0.8608671 1.5887192 1.3503791 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.19600418 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560915 3.137231 -5.600255 -1.9175832 -2.3125327 0.45931512 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.8334198 2.40277 -2.9423375 0.26587898 8.599747 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155045 -5.870985 5.5722685 6.1302915 7.1025105 0.008730471 -11.288508 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996778 -0.09850147 1.0969124 -2.529992 5.897387 3.1015718 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545536 11.1045265 -0.7753946 -5.0417576 5.099874 4.8821707 0.50235957 -3.032203 1.5781815 0.26579565 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->4)-alpha-D-Glcp is a glycosylglucose that is alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside and a glycosylglucose. It derives from an alpha-L-fucose and an alpha-D-glucose.
21895630	0.49581796 1.1885452 -0.7195399 -5.925691 -4.3484063 -2.986969 -2.2925816 2.488106 -2.63865 5.2654886 5.4673443 -3.2741127 3.7754505 0.822476 2.143331 -4.8514824 2.23424 -0.62503195 -6.9258947 -3.664923 0.08726783 -4.1909294 -2.8399835 -6.9588532 -2.701265 -0.6415369 3.0141106 10.813248 -2.8505828 -4.934056 -1.7736228 -1.5185055 1.6609406 1.7993891 6.0704207 3.2214644 -0.4371039 3.3476923 1.3899192 1.6273308 3.0873399 -1.388613 0.08083974 -4.6161885 -4.2464085 2.6580274 -0.27671763 0.61366844 -0.8153908 2.7808044 5.5787506 -2.6646862 4.7987914 6.2798467 3.4821541 -1.0272231 -1.284082 -1.9932586 -0.9519448 -4.3378444 3.3463387 -3.004213 0.36167055 6.438656 -3.5024083 2.8824375 2.564269 -1.8155508 5.009695 -0.960255 4.041822 3.128445 -7.9961276 0.38852966 -3.0660973 -0.6339088 -5.1700797 1.473826 2.5941436 -2.6360607 -4.3583736 -1.2936625 -2.7877662 2.981797 2.314908 -0.82784474 -1.1004454 -1.3851593 3.0687854 -0.50362736 -1.1548882 2.1488566 5.109911 1.9687065 -0.9684766 -0.11216074 3.8804877 -0.58789766 1.4114354 -1.7015681 2.8478405 -1.8649533 -4.204445 -2.968402 -3.7120707 2.8632536 -1.1918428 -1.8823423 3.49668 2.922363 -1.9190894 1.422899 -7.5919538 -1.8130127 -1.0985477 -2.8827057 -2.064281 3.122027 3.711162 7.349768 5.5574665 0.34083173 6.235285 1.6703981 0.94429976 -9.377969 6.1283092 5.9028773 -1.2992945 4.7746363 3.4100695 -1.1866384 -7.0627184 4.3739657 5.2247696 -0.49514025 -0.7924538 1.6976858 12.448586 5.892028 -3.885182 -0.09799109 -1.4296453 5.468125 4.286564 -14.907259 -1.8620493 2.1622958 -6.706425 0.82953006 -4.507153 -0.1917898 -9.002718 3.622804 3.4802494 -1.7458255 3.6120744 6.531123 9.844232 -4.123304 -9.997682 2.977912 -0.47751433 -6.5082517 1.7254659 -1.5936472 1.3578937 7.4401336 -5.9330406 1.9972684 2.3984942 7.3247805 -0.6568637 3.5033977 -3.498183 -2.4106684 7.238621 6.6113367 -3.103001 -4.590096 1.145703 -0.15271325 -6.236037 -0.075098485 4.161023 1.3058081 -5.0401964 1.1890501 0.020401388 1.531442 1.9219589 8.394835 3.2878947 -1.8075787 0.3021591 1.052281 5.899157 0.48864645 1.6340965 2.7017832 -1.2981379 1.0526391 2.4746597 4.4363403 -1.5641942 -2.2243721 3.0275526 -2.235672 2.2373652 0.7173778 -4.553217 2.0440838 0.7423657 -5.695493 4.4026327 -1.701847 0.9736028 -2.0834203 4.4111137 -0.2447087 0.655424 6.544101 -5.5268965 3.018475 -7.9442244 4.292152 -1.3640718 2.5941346 -1.2628419 1.9754161 0.86208355 2.3538084 -3.8097973 -4.201118 2.6692362 0.5640234 1.6865132 -4.303777 -3.955733 -5.001929 0.04574411 3.0616338 -0.3573155 -2.2079692 -1.1421977 1.780084 0.24401633 1.0828502 -3.3440738 4.5036497 2.7272549 -0.30704302 -0.19603556 1.1851832 0.7231146 -2.0826077 3.8459785 -3.3355196 -1.3178438 -2.6923943 -0.84689593 -7.278769 -2.7455163 0.014676556 -0.6367793 5.3854375 2.2395332 2.6502512 3.672184 -2.0183556 -3.1573248 -1.9772896 4.084163 4.6594625 -0.026987255 3.8129334 0.20535311 1.4639066 1.8199937 -0.21311885 -8.164214 6.968072 -3.9106932 -1.8608207 3.5306957 -0.9067024 -0.28717756 -0.8411948 5.902601 4.7473464 7.503159 2.6062555 3.425352 1.0141581 -1.0114684 -5.204548 1.2266517 2.478994 2.9737961 1.7661955	(2E,6E)-farnesoate is a polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of (2E,6E)-farnesoic acid; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a (2E,6E)-farnesoic acid.
23615569	1.1833076 7.566597 2.692446 -2.8162057 -1.7165192 -7.6677446 -2.526309 3.3274763 0.36846712 2.0901763 5.2451706 -4.7567115 -2.6848996 2.345312 -0.06046129 -1.337736 -0.86479634 -0.9813032 -8.627418 3.3724754 -6.5151668 -5.510894 -3.7677143 -3.6509478 -4.0902843 2.5820065 0.71648985 2.5937717 -2.3880696 -5.618826 -0.051691767 -3.2101474 -1.6996162 3.3701866 5.560831 3.5434875 -0.8520795 4.8388777 -3.0734022 0.970768 -4.319291 -0.85379773 -1.7611166 -3.0539918 -3.415419 2.4887252 1.7035725 2.091332 -2.2974324 3.1213367 6.299398 0.0063247904 3.4935334 2.1843982 4.4496245 -1.0056326 2.0905678 1.4520167 -3.7607954 -3.0453398 1.3024583 -5.00277 4.1495414 4.5508733 0.01662603 0.11542389 3.5572207 -0.4539588 -0.14199494 -0.030826543 0.783659 4.1860943 -3.941107 0.6982238 -2.6180184 0.35166913 -4.411836 2.0781438 1.110317 1.6499761 -2.3556619 -3.9747877 -0.30079803 0.17689101 1.1392022 -2.9424386 5.5867715 4.199027 6.186733 0.17578599 -0.9939134 -2.600798 0.6145772 -0.66291004 0.022079516 4.255207 3.1579463 0.82779026 -0.054034814 0.7815546 4.5832944 1.7101588 -3.8100843 -3.506465 -1.4498577 -3.6495578 -2.2217977 2.7760956 1.7282028 1.9131126 -3.258087 -3.6700516 -2.7803063 -0.63716006 5.2117424 -0.28110456 -3.3689487 -0.16439077 3.3733752 2.6266806 4.6197433 1.8428048 -8.599949 0.57260704 1.7745454 -3.5161421 5.061468 6.9710503 -1.5880419 2.915938 2.6454268 2.3911414 -4.0919 3.0692954 6.3211355 -0.7600469 1.5908575 -0.6138117 8.367277 0.7365326 -1.7984455 -1.0041815 -0.29831898 3.4864624 7.1813817 -6.3559794 0.4688789 5.7103906 -2.4748766 1.4726555 2.5022795 1.2331722 -7.4280534 -0.230768 1.3129715 2.1378794 4.4794536 5.6603265 6.031284 -1.556989 -3.6616137 1.0024371 -3.2446904 -2.9162424 2.3966668 -1.0723047 6.7318435 -0.6313542 -3.4066818 3.3211474 2.2834697 6.04964 2.5131078 -3.1902664 -2.9599297 -0.05435109 7.893801 5.8312078 0.8236995 -4.966037 -2.7855446 -0.24713857 -4.685724 1.001469 1.532565 -0.67475533 2.1080794 -0.22777551 3.5500574 2.1965265 1.9914128 5.719114 0.4970764 -0.710629 -0.5121237 1.5864815 2.2914014 1.0814449 -2.5192723 -1.3862422 -2.7650867 0.59956086 4.043924 3.4746656 3.8932905 0.62664247 -1.5905037 0.5825114 2.7523365 2.464516 2.7198944 -1.5398737 -1.0297625 0.86370826 -2.574037 1.8863797 -1.1325499 1.9188695 6.2024345 -1.4651568 -2.0923376 -0.7587166 -0.09735198 3.452131 -4.485123 -2.783748 -1.763149 1.5681131 -2.912703 2.0477731 0.07576117 3.093868 -1.0801307 0.3556899 2.4745364 -3.8349252 3.844251 -0.92415726 -3.2369094 -2.2823818 1.0252796 -0.599258 1.2233734 -3.1817107 7.5424023 1.5600948 -2.558127 -0.31171125 0.64404905 1.9649125 3.4064374 1.2940735 0.9848195 2.3209295 0.7624049 -1.1525617 1.0459236 -3.9631295 -1.6501702 1.4740058 2.1600893 -1.6318623 1.1874522 -1.1153291 2.0628598 -0.030355066 1.1860174 -0.3496975 3.8085835 -3.5979333 1.955942 1.2371889 -1.1758851 -2.7992325 7.118427 6.610409 -0.34621686 -6.1385484 1.2853003 1.9163567 1.6982517 -1.0654341 -1.6127198 0.38895512 6.567033 -2.3469718 -0.96539044 -0.30276847 3.9240222 1.2556283 3.8917863 -0.4163345 5.436528 -5.6341248 0.4073437 -4.3861523 -4.285964 1.7962409 3.1575534 3.461432	D-ribitol 1-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-ribitol 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribitol 1-phosphate.
56955928	1.8464984 5.5070076 -3.7419944 0.42855462 -8.567056 -3.3668334 -4.48906 -0.30717328 5.1243534 8.821018 9.015801 -6.952996 -1.8087603 13.22895 3.8965693 -3.9577737 15.21892 -2.1519103 -15.285596 2.5792134 -2.8295906 -16.884491 -9.40224 4.555316 -7.157933 -0.8482848 -2.578304 12.25717 1.931424 -9.606407 1.5405912 -3.8486307 -1.1961133 7.30653 11.424408 -0.31005946 -0.7203352 5.031156 -2.4679701 -3.8959997 -3.046997 4.6984773 13.46756 -9.737132 -2.4726648 -7.454414 -0.9750646 -1.7221718 -1.2738403 2.7990184 10.035338 -5.4693327 7.3797216 3.9880826 0.6441895 11.888462 -5.427734 4.1588626 -0.6374764 -0.48983827 10.089633 -5.31756 -5.639385 14.379001 -3.6668577 -1.7832171 9.523356 7.8697753 1.9586146 -0.8499836 -6.053031 -1.9189756 -8.316756 -0.8866434 5.3176227 -3.3492515 -1.2716342 14.033277 5.5254316 9.306658 -2.8129687 -1.9587933 2.4007535 11.04106 2.184177 -6.7545133 3.8466864 -6.651219 12.771434 -4.3274174 3.0608506 -0.601343 -4.305148 -0.46868017 -3.6289933 5.7931085 3.3727663 4.350977 -5.781699 -3.7842171 1.9905742 -11.733558 -8.0884905 1.0912702 9.066521 7.470661 -1.1531824 -9.157225 -3.3872144 6.5643425 -8.0556345 4.176513 1.0366944 -3.6917171 8.853363 -2.9159908 -1.7343659 -6.6972537 7.8735127 9.009438 1.1422614 1.5780499 -5.866333 -2.244888 9.746223 -12.450379 10.490482 2.0947826 -3.067268 9.486684 1.1615608 0.14389457 -11.134822 4.873302 15.596985 4.73352 3.5231328 3.2559297 9.409576 9.970746 -1.902249 -3.279203 0.28797942 5.1423125 6.294028 -7.049899 -9.214815 5.105714 -7.2406006 -6.893298 -2.7754455 -3.0869865 -12.768239 5.7203054 4.0613103 -3.3955653 5.627762 5.047006 3.8045428 -7.1651587 -1.4521146 4.336679 -3.6670542 -4.4898567 -5.5417533 1.096844 16.913084 6.201523 -12.372454 -6.78574 0.7353196 8.881216 1.9157934 -1.2109296 -2.6636624 -5.567155 1.1880581 4.2173424 -0.34670067 5.95681 -4.8503537 3.6557624 -11.088445 -3.6737075 4.5216284 -0.26097658 -14.705059 7.954887 5.086407 0.7867271 8.929988 4.1802387 0.92112285 -3.4066422 5.6074605 -1.5091274 13.757167 -1.3608379 2.4610395 3.9344351 0.6386609 -2.8659115 2.6053312 12.731017 1.2182672 1.9297266 7.5657444 -6.652852 5.502851 3.1171134 1.0744667 3.383853 -2.4763186 -11.011944 5.035975 -0.11912182 -0.86027384 0.42218614 0.7198555 4.5316157 5.8560357 -9.978097 -3.8150024 -0.38841054 -5.6514034 -7.848928 0.4381352 -1.4007529 3.185492 4.643117 2.8655386 6.3223677 7.4829865 -5.1376877 0.8053975 1.6565341 2.9535618 -0.6326915 -5.395176 -13.839012 -3.8383327 -2.686788 -11.320751 2.6894863 -5.354761 -6.2180142 1.860594 2.969284 -8.140959 -9.435378 5.2291436 4.6731143 -3.05527 2.9053762 1.6213775 8.235102 5.796253 -3.6972194 0.84361607 -2.5548558 -7.5931835 -0.6624124 -5.9254766 1.4914643 -6.6266217 -5.886733 2.3150656 -2.0362213 4.5333343 -1.903713 2.273658 -3.4782467 -3.9368856 11.713573 7.811404 -2.1194487 1.5053267 11.286128 -1.7506764 -5.144706 -17.009485 -5.113524 -4.308149 8.305777 3.2010202 -4.721264 -15.024986 2.8076928 11.262372 5.797679 4.8161592 -1.3708056 17.221834 4.4293594 -3.0373683 -13.443132 6.4996085 -4.617179 0.92215323 9.944673	Dehydroaustinol is a meroterpenoid produced by Aspergillus nidulans. It has an oxygen-bridged pentacyclic structure which incorporates three lactone functionalities and a spiro union.
86289949	0.3135913 0.6197535 5.7511945 -4.804249 5.2166295 -1.2279065 -2.9523695 6.1691546 -2.5991275 6.0226707 6.9059496 -4.02909 1.0876944 -3.5933485 -0.64862895 -4.772169 -4.472925 3.67686 -3.6724725 -0.71107495 -6.6421633 -2.3826723 -8.476687 -9.558771 -0.13533956 8.765413 0.08085627 5.049759 -4.0928 -2.1435921 1.3018599 -8.601291 -1.943059 1.973707 4.621304 1.9112366 -1.6352249 10.839851 -1.6665144 1.509882 -4.0096335 -14.336555 -2.0259004 -1.0523087 -5.012696 1.7334746 2.0036902 2.417088 -2.80523 6.4665294 6.8282747 -1.8761352 8.262811 2.8292494 3.628481 -6.616575 1.4438586 0.29660177 -2.4232452 0.0038240254 0.35443875 -3.6106071 1.6468272 5.8744316 5.461184 1.0678371 -2.4367652 -3.8238583 2.8460252 0.42057338 -0.9630429 -1.0308366 -2.5298831 2.4060545 -2.5435052 0.5681186 -0.028713107 2.8391109 2.2481236 4.908422 -3.6764967 -1.3601086 1.5536383 3.587466 -0.9650325 -3.511382 6.0667543 4.3868794 6.417355 3.1406798 1.6339126 5.6693416 2.7973797 -3.1245852 -3.9728787 -0.8173848 -0.60912675 1.1995842 3.3876696 2.6772459 3.9302232 4.568159 -4.5509434 -1.3230526 -4.2240214 2.3594139 4.192601 -1.3727062 4.1440377 4.7473216 -3.682019 -0.42608172 -4.816669 2.2463133 5.9963174 0.2941255 0.81008977 -1.7482421 2.9108682 4.4295373 10.520094 1.2437067 -7.290887 -0.8937848 1.6173216 -12.110603 6.7999043 3.4572575 2.433899 3.7714784 7.8964252 -4.6700277 -1.1138599 3.7806766 2.3851826 0.6059847 5.1388383 1.3116632 10.624073 -1.2555411 -5.73435 1.1641258 4.4923964 4.3385477 4.3883805 -6.4181123 0.9588906 9.014138 -6.866558 3.19018 3.2567432 2.8693378 -6.5597672 -2.4522154 -1.9256458 2.7477746 7.518518 4.771004 9.116576 2.4677193 -5.605956 1.3071316 -4.8564997 -5.232364 7.4666376 -0.5555766 1.3754963 6.0388503 -6.1013002 7.2094684 4.664004 5.4797792 -1.1484712 -2.3180547 0.09592332 -2.6834865 7.7368894 2.3872843 -8.847809 -11.45528 2.3662934 2.6459131 -0.30377284 -1.7028898 2.3903747 -0.5551671 -0.7047608 1.8894918 5.462071 5.833142 2.0843763 11.475728 -6.7792616 4.6907387 -5.292635 2.90781 -3.4791634 3.7999299 5.760629 3.583882 -6.854487 -2.2821887 4.8851314 4.2586374 -1.0114803 -5.9882812 -0.9606322 2.7581742 -1.3638816 2.8155665 -5.642141 0.0945265 3.7943392 -7.819453 -3.2710483 -2.532836 -5.063713 -0.56332207 5.7129397 -2.949578 1.3910681 3.3624961 -2.6333377 4.3074613 -9.95388 -1.8443505 -3.306743 -0.71038055 -3.1603968 4.7280474 -3.323423 1.0952712 -2.2354386 -0.37475914 3.3013377 -1.885532 8.780304 -0.30664486 -0.614716 7.0785346 3.6771586 0.41431063 2.287007 -3.0398889 2.9446669 -0.049128637 -2.0293722 1.4362209 -5.3944016 7.3593907 4.9842715 1.7611428 3.5025756 3.5844305 0.543307 -4.7561083 2.8671932 -12.0745 -0.5340265 -1.4277762 4.5524797 -0.7034046 0.4920648 -5.4278154 4.759822 0.32655668 0.42338496 -1.8032817 8.9640255 1.503082 -2.3076823 -1.4858168 1.9429017 1.4636062 6.034019 0.4514496 -0.063260525 -2.2726188 -0.4765836 -2.0355816 -0.93702114 -4.8330255 -8.218601 -3.629881 10.518725 -0.5028721 -0.4979391 0.94060516 5.8173933 3.1430795 5.685116 1.5015221 3.88444 -4.80372 3.102443 -7.1351676 1.603582 0.0822585 5.2462797 1.2431685	N(4)-aminopropylspermine(5+) is an organic cation obtained by protonation of the five amino groups of N(4)-aminopropylspermine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermine.
54733285	-0.5662625 3.6079388 -2.0111246 -6.1928754 -0.58075374 -5.0407887 -6.008377 5.067552 -3.7546082 3.0965033 8.238796 -9.428092 2.619013 10.342575 4.480118 -5.2365036 4.638819 1.9667888 -13.596492 1.3141445 -3.8638058 -5.11556 -0.5141362 -10.100863 -1.4095293 1.0565166 -0.1266425 12.5980625 -5.210389 -4.935363 -0.48244646 -2.9454958 3.5049338 4.3616047 4.5731645 7.2077775 -0.6858724 7.106084 0.077989854 0.95981157 0.16861309 -2.9820926 0.18817216 -8.164056 -4.8601 -2.818732 5.325667 -2.8105843 1.457603 6.6528254 8.348247 -0.18654919 5.911941 8.249259 0.6263376 -2.2272336 -3.544135 -6.0680733 -3.4288325 -2.7149892 -1.0770187 -6.5607543 -1.5969542 8.523261 1.2079437 0.9424249 -0.24165031 1.0609756 2.5633855 1.9682499 1.9805721 -0.78102 -4.9378676 2.8349266 -2.9104621 -2.645984 -5.3497443 9.642759 6.1138034 5.6217804 -3.6352632 -4.143125 0.7754577 3.1956837 0.48302668 -0.53112286 1.2427516 -2.8772647 11.720423 -3.9990237 -1.5797384 -0.3535468 5.2462807 -1.0103875 1.4188484 1.0725839 2.1514032 1.279648 -0.96950483 2.453223 1.1308806 -4.217473 -7.7878647 -3.9221413 -1.5649428 5.4695163 2.369837 -4.0104 5.2522607 2.0239363 -4.3118043 1.1020796 -8.891904 -2.0671277 3.9187257 -4.3303185 1.0702164 0.7585202 4.4739695 10.128714 8.309842 2.3196926 -4.18983 -1.2610009 7.733527 -14.171919 7.295278 6.8882957 -1.3690699 4.697237 8.8781395 -2.2088509 -8.897437 3.9167192 10.903192 1.9189171 0.08995739 -0.55232394 9.815392 7.2888064 -6.860132 -0.6011281 -2.8257833 7.0498586 12.167586 -14.646252 -3.1452394 4.679003 -10.263232 1.27872 6.7688994 -3.6072867 -16.336338 4.604158 -3.9984937 1.8917679 6.3561697 6.473447 8.894955 -7.9741683 -8.736513 2.7911296 -3.9496977 -7.4933934 10.246931 -1.6511251 9.369715 10.637555 -4.221405 0.020768236 2.5917106 5.9723907 3.803472 0.41280526 -1.0283452 -3.4901528 10.646694 3.6574771 -10.160878 -5.360419 6.0253415 -0.3177598 -8.520787 -2.3592956 7.026192 1.0574324 -7.326521 3.903925 1.8959574 4.7916884 5.1548953 5.919579 -0.23767349 -2.358696 -3.7985146 -0.6089415 2.6914177 0.54102397 2.2256727 0.39605784 -2.7908933 -6.452403 3.506336 5.181036 -1.1046294 -4.014623 1.129504 -2.7583091 4.971642 1.7663085 -4.9404135 5.7524104 3.567811 -4.910851 3.614302 -0.9806957 -3.098593 3.3420873 3.997476 -4.094791 0.26833478 -3.2574089 -7.858258 1.360565 -14.271029 1.3410822 4.960999 -2.008556 -1.0394992 -1.3809148 3.064708 8.2486 -1.0763495 -4.186853 -0.9448999 0.1598773 2.479456 -0.82996583 -1.0303103 -1.9943126 -0.58845246 -5.045176 -2.709572 -2.7739975 1.4763076 0.83332586 4.941082 -1.0598379 -4.8217926 5.2867618 2.2108946 3.4753315 3.6761408 -0.756 -2.4444628 -2.8308544 5.920389 -8.50261 -2.6078484 -7.694427 -0.59053266 -7.6320457 -5.3130717 2.5684247 -3.0471559 1.574642 -0.6982215 -0.79780924 3.5405085 3.3606806 -0.28070593 -4.096645 3.6955123 8.557008 6.9169474 2.3259194 2.36476 3.781769 4.5636983 -3.1299329 -11.753179 -3.8890853 -9.194938 4.4467816 8.597518 -1.777569 4.1843023 0.13418308 9.085443 3.4711304 5.9320383 3.4167137 8.291985 -1.0494142 2.991668 -6.682668 3.5174007 0.25748384 2.1338692 5.7107787	Lehualide G is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-11-phenylundec-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether and a polyketide.
9543223	2.3603587 2.9041338 1.3391895 -3.5609822 -3.9109228 -5.961958 -1.37079 1.9478931 -2.9291816 3.671063 5.948266 -2.890049 2.9062622 -3.1961188 -0.32005328 -4.3986616 1.1131525 -0.9066094 -4.0879583 2.4677887 -2.7359586 -4.5638366 -1.7199532 -5.4307647 -3.1549933 1.5518882 3.7478786 6.041858 -2.6212108 -5.0815825 -3.5406034 -3.1498256 0.7259126 3.1020434 4.574323 2.0637443 0.2773592 2.195378 2.327407 5.773017 -1.7836734 0.35558325 0.36822224 -1.3773056 -2.3428915 2.3389637 -0.1824389 -1.2353157 -3.296106 -0.9963925 5.5621843 0.15899934 0.94287306 3.4551673 1.8367451 1.0375141 -0.3787043 -0.6421393 -0.7317813 -1.1152688 1.5998844 -0.041850373 -0.28660062 1.246282 -2.759433 3.2350378 2.7463512 1.5102768 2.6976163 -2.1954947 4.117873 3.3833644 -5.8709607 -2.3768969 -4.0337105 -2.5570438 -5.1295457 0.55707693 1.5773531 3.3733473 -3.184239 -4.361715 -2.4129882 2.251911 2.6863487 -1.9612656 -4.6028957 1.268766 0.3701551 0.97799593 -0.77707696 0.79710394 0.30992457 3.2654445 -2.5185184 -0.021918919 1.7612724 -3.0821586 -3.1855013 -0.44413728 3.6852503 -2.182123 -2.3919508 -2.2901278 -1.6070507 -0.34601787 -0.74622095 -2.4662783 0.7939704 1.9913995 -0.28219375 -0.5339507 -4.410523 -1.1770759 2.9109704 -0.03905475 0.4733193 2.3407693 1.884099 2.8860607 2.9565213 -3.1587255 0.8747614 -2.0310264 0.77463835 -4.3297157 4.542025 4.3938527 -0.85583067 0.9662553 2.3764982 -2.1936455 -5.0370893 3.0739212 2.2412362 0.7860581 0.50253785 -1.7434965 6.5561986 1.8176662 1.8402567 0.06645728 -0.41515487 3.515791 4.134733 -6.6301155 -1.7540615 3.5415764 0.9917018 -0.6965424 -1.063884 0.10147756 -2.1184733 -1.2017018 1.9303527 -0.20285901 2.1378627 1.3163885 2.9109414 -1.9972059 -5.493731 2.1884482 1.6450998 -2.4032285 1.723988 -4.513519 4.0819435 4.5527525 -3.9489253 0.31598395 -1.4021415 3.792858 1.3266678 2.0301669 0.47662225 -0.8422051 3.113149 2.9152393 0.5774925 -3.106873 3.4194736 -1.9329095 -4.9395638 -0.27665973 -0.02155926 -0.9179856 -5.309426 1.3553028 0.11717029 1.4079179 4.744814 4.595317 2.5510182 0.07524134 -2.0857809 2.4499235 6.0553555 0.10184461 1.390071 -0.09189815 -3.551191 -0.5893943 0.93710595 3.5346794 -1.4251986 -2.3226862 3.385652 -0.24678388 2.952857 1.3163198 -1.109977 1.4383073 1.917628 -1.4410052 5.089955 -1.5747511 -2.5509803 -3.2976818 1.9834837 1.8513523 1.8185083 2.9039285 -4.6901665 2.3745723 -4.47757 2.3564825 0.03364293 0.5489234 -2.1830933 1.286934 0.50545686 3.2169724 -2.4137006 -1.2099949 0.723503 -1.0995065 1.6949546 -3.3524563 -2.1082492 -1.4318341 1.756891 -0.00874083 -2.3133662 -0.7360982 0.58785385 -1.7826394 -0.10938664 2.3906128 -2.2497194 0.4792015 3.664559 1.1123298 -1.2660719 1.7824211 -0.481987 0.5666569 3.7656903 -2.0947511 1.0141851 -3.7512655 1.1808656 -3.9085138 -0.99204105 -1.635839 -1.3390081 2.210488 2.4853983 1.7926233 2.644119 -2.2199864 -2.2175405 0.6711204 4.3287663 4.7178035 -0.439417 0.6355397 1.5919567 0.6236247 -1.9098754 -0.6989479 -3.9023228 2.456903 -1.2198861 -1.5798553 0.2419017 -0.1491234 0.8685007 -0.21066174 0.06390392 0.6936273 5.582241 0.1305207 -0.021096587 -1.0395886 0.026582267 -2.177376 0.7264836 0.65061235 3.651016 2.4928367	(2Z,4E)-4-amino-6-oxohepta-2,4-dienedioate is a polyunsaturated dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid. The major species at pH 7.3. It is a polyunsaturated dicarboxylic acid dianion and an oxo dicarboxylic acid dianion. It is a conjugate base of a (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid.
123886	-0.41765967 2.402716 -1.8646075 -3.1038172 0.6008361 -3.86799 -4.4242377 0.35395396 -0.46675575 -1.5035057 7.478614 -6.787661 -0.012014821 5.1608424 2.1816149 0.40921435 4.99313 1.0721455 -11.268857 3.4338229 -3.1398473 -6.063256 2.5928042 -5.5812435 0.5396826 0.23210621 -0.13568747 8.4008045 -1.2705857 -2.6066325 0.028275132 -4.4526334 4.7503214 6.2521076 2.417852 5.6546736 -0.0553696 3.3966107 1.6417454 1.1945539 -2.0728705 -3.0668483 -1.4997318 -7.331911 -1.2410138 -1.7557089 3.710591 -4.4728246 2.1358457 5.088395 3.9984586 1.0582151 5.2294893 5.5366592 1.2210896 2.6252549 -4.5729027 -2.6689582 -3.7044792 -2.8880777 -1.5928557 -3.7448974 0.008769184 5.8832555 0.69891506 -1.1235954 2.2310925 2.6522708 -0.38342267 4.9773464 2.699299 -0.19168401 -2.2859042 0.06430258 -2.1528971 -2.3730497 -2.7998056 6.505325 7.365643 6.3145957 -1.7217503 -4.3414855 -1.8448896 1.902722 0.9864688 -1.5739064 -1.8474705 -0.12725629 9.539755 -2.061015 -0.34620792 -0.22699961 1.7309581 1.4824432 0.6247949 3.7294583 0.6567696 2.0209768 -1.3503078 1.1684172 4.646844 -3.788419 -7.254851 -2.2088504 -0.82595575 2.3623736 -0.16982342 -1.4034224 1.0772989 1.4787136 -2.9661403 -1.2731123 -4.3382106 -1.3850805 2.383041 -1.6866393 0.87345934 1.413158 1.3040416 4.871086 5.0719357 -1.6995337 -3.9774714 -1.6574023 4.179582 -5.3576736 5.965917 2.8920681 -2.9379723 2.7868733 4.757675 -1.8924097 -8.509703 5.0666285 7.9551845 2.5589628 0.57734156 -0.4475345 7.188431 4.5725164 -2.6181893 -2.0125186 -2.8552852 2.666791 6.4263988 -9.186596 -3.5119522 4.0816536 -5.5109553 -0.25934535 3.8633454 -0.30082962 -10.338507 2.0500731 -1.9555376 1.9659001 7.6022487 2.3863468 1.5615324 -3.8671029 -5.756777 1.2490194 -3.313738 -3.7345388 5.966853 -4.6947856 10.1656065 6.7098517 -4.5860333 -0.9180928 0.33087176 4.2338986 4.459298 -1.7968255 0.229645 -1.2313043 5.297758 0.6654626 -4.9160585 -2.422721 3.0359921 -0.09855627 -5.2963696 -2.3281996 5.213145 -0.99086857 -5.8888216 3.5726407 0.7063676 3.126227 3.432288 4.467266 0.3231203 -0.37980515 -4.4171395 -0.64964736 2.3075557 -2.8943267 0.34966594 -1.0634058 0.45967996 -5.6530714 3.4781828 2.6616085 -0.102785796 -2.297872 -0.6287692 -0.21296412 2.8008394 1.0721793 -4.903219 4.00701 2.4953744 -2.3854535 3.0822759 -0.67817396 -2.9841914 0.20653448 1.1110332 -0.9023499 2.0246172 -1.932135 -3.9868014 2.707932 -6.8385754 -0.44991022 2.7384777 -4.9576483 0.5332742 -1.7835008 4.8937016 4.4589458 -1.0776335 -1.5497084 -0.37704477 1.6831367 2.7257385 -0.84304667 -2.3704853 1.1606766 -0.7661902 -4.312325 -0.6046368 0.7079977 1.4693465 -0.42710522 4.048338 0.5320855 -2.414289 1.5960926 0.718846 2.6506062 1.9461288 -1.1688293 -2.394462 -3.4183524 3.7174966 -3.8617427 1.5978059 -3.8484273 0.59172213 -4.6714907 -1.7690325 0.84706855 -1.3596808 0.3716828 0.07675266 0.5279262 3.0230942 1.1177202 3.0641572 -4.1490755 2.5476363 7.7350655 4.9666214 -0.71336704 1.8284867 3.3371685 1.216147 -1.6432904 -8.541971 -2.831215 -4.8723083 2.784178 4.5046415 -0.50648767 3.4825683 -0.80891234 3.089022 -0.9443067 3.610275 2.6729698 4.199332 -3.1170475 3.077166 -3.854543 2.943058 1.6957167 1.5894291 3.1901908	1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one is a differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a monomethoxybenzene, a member of resorcinols, a differentiation-inducing factor and a dichlorobenzene. It derives from a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one. It is a conjugate acid of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-).
70678695	-3.252851 9.071809 3.609786 0.7935333 1.1839883 -27.121569 2.5307522 -0.63723886 15.676978 5.0333037 0.054046668 -7.5758986 -13.274651 11.861398 8.332056 -3.8033159 5.9292407 -10.017927 -32.607662 14.79151 -9.165453 -18.502394 -12.516572 -5.876017 -11.771818 2.599875 0.95584977 8.039487 0.4591025 -6.4608135 1.5126792 -1.2069423 3.1451485 12.055842 21.401493 0.17260697 -6.8765984 13.148464 1.2431825 -1.5191659 -14.365529 4.6835093 -1.9208901 2.3319485 -4.5851755 -0.09071687 0.22975188 6.2389092 -1.5159225 26.73142 8.037531 -2.3146188 13.380315 1.5181634 17.613604 2.7321022 -7.444182 11.98189 -5.2546363 -2.5599456 5.8785915 -8.994952 -0.18119185 6.9831166 -8.835991 -0.50262606 4.9352317 5.987089 -0.50927407 -9.72416 1.9072907 3.990828 -10.306717 6.0246644 0.76542485 -9.0999565 -21.412592 16.351412 0.29879612 5.273192 -9.036019 -9.142893 -5.9991107 4.1566706 5.169066 -2.4998784 8.806205 3.2358346 9.329341 -4.510456 -1.4894379 -1.712223 -2.3270369 3.2940047 -1.4383779 -5.7166615 12.528579 2.351595 0.9787061 -3.7892 8.712496 -0.9941496 -17.460941 1.0415797 12.580286 5.84246 -1.110178 0.8321429 2.3609605 4.387541 -12.003096 7.9600396 6.733928 -3.6688492 17.471376 -10.5824175 -4.40426 6.5051937 11.839143 11.201573 12.963771 3.7590346 -15.159426 -7.031571 7.908662 -23.826366 20.570967 7.983168 -15.828608 9.671748 -0.17581694 2.9569774 -13.107996 19.53202 25.775711 5.7706337 9.276759 -4.9700603 16.034773 16.774872 -11.058673 0.1089394 4.296544 2.812473 27.75465 -5.988012 -11.178681 19.078579 -14.603023 2.1797848 12.815491 3.0959039 -8.852114 2.6196933 -0.82804155 8.300772 22.12931 10.037482 22.669834 -5.1661034 -20.538052 2.4156742 -10.8260145 1.5214045 6.403524 -3.1005492 34.685993 8.49504 -13.093468 -1.7663902 12.100776 14.812613 9.7538185 -2.7256129 -4.080327 2.8581822 15.015429 14.742383 -2.8396318 -0.96602476 -14.145484 5.4802127 -12.837908 -0.3479717 1.8399115 -3.6650674 4.621495 -9.866277 4.123029 -1.7635548 8.364726 8.062969 4.4696894 9.65647 1.7361447 7.0595694 3.393076 1.4816499 1.5103636 1.8356233 0.3555216 -3.6430702 8.7184 16.83514 7.8479166 0.8293632 -4.2329054 0.95462245 0.01817847 11.249609 1.4938968 -3.1621041 -10.757633 -4.444638 -6.0436983 9.853545 -0.9307756 -0.27378905 3.9821403 -8.7412615 -4.771844 -3.2011974 -1.2255805 11.5360155 -4.057069 -14.004658 -11.959442 4.0223947 7.7772093 4.838887 1.3151877 5.3930655 4.841645 3.6460125 -4.0984282 0.8127354 15.271469 -0.6452416 -18.256762 -8.149709 -5.449868 -3.3243418 -2.0967813 -0.72663766 9.64099 3.8528953 4.1244917 -10.336444 -3.3694382 -4.4482274 3.4248579 5.0102053 -7.7503853 7.9139047 7.2997847 10.93461 -0.31612405 -18.300003 -8.164019 5.3757133 -9.321149 -6.5775423 4.022203 -0.37021255 2.0907402 -6.275542 8.800861 5.9415483 10.140081 0.47667453 1.3551751 -0.87365174 0.39863697 2.291179 19.991932 16.722517 -1.1954851 -8.978854 9.785322 6.2381415 -0.1440658 -5.5696344 1.3891007 2.5205462 13.619923 -12.096527 -5.8837466 -6.743646 16.646498 5.328162 5.6874385 -8.704198 22.156467 -2.5491292 4.217728 -16.69428 -3.2546043 -5.4819164 10.75317 4.758856	Alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-Glcp is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is a trisaccharide derivative and an oligosaccharide sulfate.
446816	-1.2388419 1.3520215 -2.250925 -4.9213448 -0.27389213 -3.5112338 -5.984276 3.3959558 -2.9312634 1.0700755 6.481381 -3.9709063 2.793785 5.88266 2.4651418 -2.6508124 6.3087835 0.304192 -8.759498 3.7581275 -5.5344453 -1.8481452 0.6437505 -6.7657466 -1.3327037 -2.8436062 1.693001 7.3720517 -4.1086736 -4.7939153 -0.051948696 -0.19494462 4.2923393 7.679768 0.07968293 6.7090144 5.7857122 0.76861376 0.5126885 0.858551 -2.178999 1.6351724 1.2669437 -5.422916 -2.5365558 -2.1269474 9.208739 -5.8665204 -0.6601665 3.5166438 6.5213523 1.2532388 5.4488 2.4401367 0.34701025 2.7159438 -0.90803957 -2.428347 -4.6920443 -1.9886062 3.1675959 -1.0469142 1.5916884 3.6062672 -2.0932376 1.1406255 2.0277627 1.4757011 -1.5669761 3.5214493 0.92928636 3.6424654 -4.8038487 1.8075234 -3.0255232 1.2829864 -4.522056 2.0596433 7.5492477 6.437147 0.042151332 -1.6132389 -0.066157684 3.3916013 -0.28853205 -1.7767457 1.0425887 0.16745763 8.201501 -2.6564245 -4.278164 -5.8325 0.82275283 4.37947 1.8463458 4.196073 1.8950821 2.097119 -4.4353943 2.9915438 -0.047371652 -2.419862 -2.9452806 -0.60522246 0.28064865 0.031502515 -1.8508298 -1.896673 0.6786872 6.4180484 -5.113452 -5.442338 -5.6162395 -5.098458 1.5234857 -2.8612623 2.6166172 3.5457034 0.24647486 5.6726813 0.7811118 -4.9306374 -0.86749166 -0.89710283 5.250709 -4.7518353 7.522463 4.968733 -0.12490524 4.868334 4.834419 -1.2768365 -8.766278 3.9387555 5.5004296 1.6368663 -2.8571012 -1.3683298 4.2345347 5.1276703 -2.4885478 -2.802915 1.1157825 2.0804493 8.237899 -10.142663 -5.0129848 4.740095 -7.6002245 0.66345227 6.058219 -5.4868693 -8.404015 3.674148 -0.72138786 -2.9527721 0.8316778 0.958383 1.4060569 -5.7418175 -0.61824316 -1.1187388 -8.303727 -2.2997687 2.146017 -4.129724 10.278547 6.4635596 -3.9685075 -4.328335 0.44830123 0.31679928 5.8946157 -0.8046252 4.411251 -5.2143183 5.1285477 2.7594602 -5.8340664 1.4765207 8.679968 -1.5792456 -1.4262335 0.742726 3.8979337 -0.24755211 -6.426443 4.023594 -3.0006297 1.1073428 8.728144 -2.4757624 -0.18968864 -3.5511706 -0.2458524 -1.0944227 0.12086249 -3.8766642 0.82990927 -0.5570789 2.9151237 -7.933011 1.930262 0.5676354 -3.5815856 3.2454753 0.0028888062 -1.9294537 5.9224567 1.8474506 -0.16664419 7.3982706 1.9732722 5.528868 5.0621157 4.255117 -3.2352998 3.9479833 -1.6800853 1.3409806 4.882987 -8.228546 -7.7079687 -3.1497245 -5.9529266 0.89174235 5.6991596 -4.912168 2.336671 -2.0298903 0.8500162 8.944621 0.9334923 -3.6696239 -0.95873654 1.9404993 -0.9441037 1.2335656 1.7492061 -0.277628 2.099126 -2.7243607 -1.2781428 -0.5828202 -1.4549818 0.4016592 5.614593 0.14367065 -5.6129575 1.7135606 2.441943 8.380788 7.5233407 -1.3028452 -7.739648 -0.7310915 3.663926 -1.6680144 2.3761687 -4.9355736 -0.7171853 0.5933513 -5.4620094 2.2261727 -6.1750183 -0.6392641 -0.47225147 3.5547173 2.703189 3.0717177 2.994206 -3.6931288 2.5551794 7.6415424 9.184293 -8.508946 0.26578662 6.7260237 -0.8781556 0.34732944 -9.663521 -3.7391677 -5.90944 6.1348076 3.2406025 -0.19364904 1.5899488 -2.4031837 3.787521 -1.0188769 5.604261 1.1477603 7.3084016 -5.0735607 0.8266922 -6.10039 0.29353362 6.6757803 0.45486128 1.3124112	1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(4-chlorophenyl)urea is a member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes and a member of phenylureas.
68352	1.3282181 2.9715583 -1.7833214 0.19383678 -0.98897195 -0.47968844 -3.02464 0.5126982 -0.31506342 1.821507 1.6943858 -1.5859011 -0.376538 4.8013306 -0.60015565 -0.047556907 3.8950028 0.3796773 -2.4585276 1.8647288 -1.3433404 -1.671774 -3.4420352 -0.5211055 -1.729082 -1.0365398 -0.6105314 3.784689 0.978822 0.12487479 1.2603432 -1.414369 0.09208122 1.6348599 2.6382785 0.22493976 0.32798988 0.9703593 -0.7747415 -1.2044507 -1.2262899 -0.3923805 2.704626 -0.4749502 -0.16764165 -2.8194444 0.93974257 -1.7117444 -0.33105862 0.3226005 2.3585584 -0.28886214 1.4330196 1.1466492 -0.46182355 1.581548 -0.41699988 0.4948249 -0.29869825 0.30684417 0.75952435 -0.8666054 -1.7903993 2.2555542 0.8046672 0.91710395 1.6352775 1.5429077 0.984856 -0.27454865 0.33072355 -0.2674656 0.77481294 -0.8725772 1.4286354 -0.96523416 -1.2693138 4.588386 2.7651632 1.6628639 -1.7316024 -1.2645876 1.2543696 2.619088 0.7192816 -1.6581203 0.79596865 -1.7517103 4.629791 -2.1229982 -0.40772596 0.11205721 -1.4373752 -0.10729365 -2.8694575 0.5666138 -0.15671887 -0.36075237 -0.4591594 -0.11183869 1.0291104 -2.8365712 -2.8122447 -1.2106645 1.7731069 1.144932 -1.0324707 -0.66555727 0.30869228 0.9426999 -1.2268668 -0.4676753 0.42707273 0.046226345 1.7746012 -1.3086506 -1.5406021 -1.5537772 2.4004965 1.5510706 -0.035147607 0.63006216 -1.3166031 -1.047209 1.577124 -2.352269 1.9284043 0.6699835 -0.23152316 1.6255555 0.07818195 0.12671901 -3.0251982 0.3859188 3.5270834 0.86295193 1.9248694 1.1616805 1.4174641 1.9865643 -0.004816264 -1.1294364 0.41482204 2.618706 0.21125838 0.1806979 -1.11115 1.6931593 -2.2428865 -1.2080784 -0.4875244 -0.5469572 -2.798348 0.99674284 0.8537725 -1.1697042 1.4069552 0.6622885 0.1753985 -1.5115857 -0.6051225 1.0739241 -1.5600449 -1.8598471 -1.1742774 -0.41266498 2.1618242 0.8044017 -0.41346288 -1.4345381 -1.6157844 0.31421688 1.1000186 -0.9274521 -0.6308375 -0.870523 0.07401682 0.9042335 0.40233803 2.2606537 0.27946192 1.0403211 -1.5913545 -0.52377826 1.4397926 -0.44978586 -1.7372167 0.42887318 1.5585698 0.31451577 2.6330745 0.7792212 0.9179253 -0.4696012 -1.5051663 0.08010215 2.3694642 -0.18205038 0.6211829 0.9303578 0.24198139 -1.4253317 0.868073 2.1338618 0.5080418 0.5018549 0.5121614 -1.5902423 0.99941415 0.89606607 1.1148305 0.64840096 0.3152661 -1.6738288 0.98771685 0.083725415 0.40483558 -2.6041143 -0.9511987 0.550763 1.3387872 -1.0992389 -1.0203134 0.00448215 -1.4702923 -1.0799999 0.37674445 -0.9535946 -0.74085367 -0.5399893 -0.3056543 -0.7618438 2.989165 -0.4486916 0.75946176 1.060757 0.5148934 0.41627187 -0.23626368 -1.850581 -0.8289985 -3.0474293 -2.7617452 0.0064644516 -0.5742443 -1.2566988 1.590218 0.48204163 -1.5503211 -1.1115924 1.9154676 2.022053 0.488137 0.7335701 0.007460624 0.7226805 2.527769 -1.5647883 -0.44253072 -1.3187064 -1.5510347 -0.6041963 -1.0457606 -0.19513124 -3.553591 -1.1952052 -0.3406637 -0.1870771 0.7276488 1.4752067 -1.2624989 0.05950296 -0.30407584 1.7769127 1.4028698 -1.8132284 0.33035314 1.1273608 -1.3976564 -2.0250492 -5.143811 -1.415 -1.518578 2.0529654 0.4227237 -2.0960298 -2.7915688 -1.171186 1.8767176 0.27643412 -0.22812064 -0.10940461 3.1790745 0.67648447 0.51829726 -3.2636182 1.3178686 -1.6467571 -1.7743758 2.6687808	Alpha-methylene gamma-butyrolactone is a butan-4-olide having a methylene group at the 3-position. It has a role as a gastrointestinal drug and an anti-ulcer drug.
339496	-1.3070441 3.5268698 -2.8455207 0.02767741 -3.3749275 -1.1317154 -0.479896 1.5307729 -1.0911934 0.6238761 2.0618632 -1.7018536 1.7614553 2.2393224 2.0680215 -2.9262474 0.99992365 -0.08650637 -5.076626 2.6906245 -2.873711 -1.1150341 -1.6123692 -2.1118002 -2.189012 -0.62642545 -1.6787056 2.969162 0.41805005 -4.274026 -1.9698548 -1.0179304 2.3803926 2.5140994 1.6319096 1.6077996 1.8295318 -0.39966267 2.790527 -0.65783566 -1.6357696 0.9779453 2.4365885 -2.606995 -2.2100735 -1.4676582 4.415641 -2.2748637 -1.5264426 0.101531394 4.1500716 0.14255518 1.1651942 1.8906083 -0.27323097 1.0409291 -2.2629094 -3.9846585 -1.5549873 0.44596604 -0.62189424 0.97788346 -0.9763984 1.2953067 -2.3063848 3.361463 0.5954671 0.5679788 -0.7447009 1.4509262 -0.44283 2.5221534 -0.51574075 -0.032029882 -0.4482185 -0.2939537 -2.786836 4.301084 2.078856 4.3991218 -0.16975436 -1.9800923 2.116454 1.9704406 -1.0307487 -1.4352636 1.0211589 -3.173509 4.278833 -1.9175708 -0.44900152 -4.198616 0.007238784 -0.26522848 -0.06391673 0.5253462 2.1198177 -1.5645797 -3.2041855 -0.5256409 -1.1060331 -1.9629192 -2.5778418 -1.1519201 2.845984 0.0790173 0.95610666 -1.5112616 -0.34126016 0.95702565 -0.6791792 -1.1381618 -1.0909406 -0.74531436 1.0592154 0.36326462 0.91495246 -0.6259829 1.7052321 2.6763275 -1.747114 -0.41486064 -3.2984538 -0.6209156 2.2370794 -3.2236366 1.8322324 3.1102705 0.5489628 0.17515981 3.389364 -0.84915423 -4.498098 0.48579443 3.7595282 1.2479702 0.09593192 -2.822865 0.6262154 2.2946336 -0.016205348 1.6455044 -0.23210806 2.8028412 5.323624 -2.2258654 -2.8436742 1.8771569 -1.6603156 -0.2882712 5.380716 -3.289407 -5.963178 1.4306172 -1.6524208 0.41190368 2.5969229 0.42544746 -1.5178652 -4.3610787 0.4968308 0.16150703 -2.657981 0.6587149 1.6235737 -3.347923 6.869601 2.5230594 -2.8490367 -0.8955018 -1.1764097 -1.3910823 2.995582 -0.058607444 1.960068 -1.7184274 2.0846887 -0.4411403 -1.4547721 0.8505249 2.3373642 -0.2914039 -3.3700347 -0.84957916 0.039706245 1.5243704 -4.703485 2.8931477 -0.40224355 -0.27555633 3.44132 0.98869854 0.7017432 -1.3108226 -0.70607007 -1.0330945 3.072451 -0.21062377 0.7859619 0.036950786 0.6429155 -4.7629952 1.602332 2.470018 1.0666044 0.7202478 -0.023175523 -3.054464 2.1350973 1.7043172 0.6412969 4.2343917 1.9637259 0.4875374 4.0433235 0.6861077 -1.7653842 3.1663647 0.71984726 1.543989 2.8805118 -5.8335524 -1.4098935 -0.8312584 -4.6065006 0.24491936 2.3480282 -2.2626762 0.6595724 -1.1103717 1.9488134 5.160508 2.899291 -0.046078146 -0.5191157 -0.6341001 -1.9550776 1.6615295 1.0708925 -0.5726522 -0.69462025 -5.4207077 -3.9069915 1.3636011 -1.7450103 -2.5711343 2.8909943 -0.844664 -4.631894 -0.841609 1.9108769 2.3744602 4.150492 0.7820649 -0.49131197 1.0881069 1.4280262 -1.6687481 -0.45212737 -3.5798867 -1.5382342 -0.51553833 -3.6792834 2.1034424 -2.5492282 -2.267035 -0.61008567 -0.53364456 1.7772177 1.6356452 -0.675729 0.2866193 0.46796468 3.6212337 4.983959 -2.9811976 2.215265 3.143352 0.5730242 -2.1712582 -3.1301038 -4.0186095 -2.6071563 4.916258 3.660762 -2.364418 -1.032692 0.61321265 2.3845837 0.9341767 0.4014029 -0.025577597 3.7121506 -1.8378707 2.913571 -1.3391263 2.2115316 -0.10061369 -0.7893373 1.5414765	1-hydroxy-1,3-dioxobenziodoxole is a benziodoxole compound having hydroxy and oxo substituents at the 1-position and an oxo substituent at the 3-position. It is a tautomer of an ortho-iodylbenzoic acid.
10747577	6.574516 24.509209 -0.9515847 2.8798347 3.9156246 -26.751312 8.8773365 13.05357 11.760531 7.949093 10.108304 -7.150787 -7.0811048 14.220802 2.6645756 -0.83819664 7.985524 -1.1913257 -28.331177 21.918016 -15.993182 -17.382874 -20.654896 -3.1878572 -17.239233 1.835765 -0.005795747 11.186132 -2.5950315 -2.5909364 -1.9053018 5.5433655 4.180479 8.984498 20.58965 2.8229837 5.0424886 12.550254 -3.235117 -6.5029197 -13.003932 8.785655 -9.870629 -9.854907 -16.309954 2.3251855 6.103478 -1.4019232 -2.4162185 5.652039 18.445835 -3.8359082 10.712768 6.821513 20.183205 -4.495103 -3.7676494 2.8333454 -15.841524 -12.551786 7.7162924 -10.651882 11.306891 22.312126 -4.535833 4.9220796 0.8205488 1.6733372 8.84919 0.49257714 0.341844 9.090423 -22.581116 11.189207 4.584933 2.238355 -21.234812 11.888998 1.0873032 4.830306 -3.0382614 -8.752602 -3.4575336 -1.3217404 -4.9555974 -1.3594232 17.616625 4.4020576 14.456718 -5.891595 -4.262312 -3.1226978 5.121094 -0.95530844 -8.525931 -0.68897736 21.765085 -6.962638 11.352738 -2.105699 17.247332 9.848821 -17.440033 -6.2442093 0.15826663 -5.749941 2.093991 -0.5611285 9.842007 13.336084 -15.768404 -3.6158388 -2.2089016 3.306612 14.051017 -4.4332047 -3.7110975 -2.168699 10.558969 6.0581064 12.642827 4.50725 -31.403166 3.1113935 5.681238 -14.483143 20.219397 13.564675 -7.6914086 14.718703 7.086856 7.816366 -15.80972 17.89748 27.747486 0.34803203 20.175533 -2.7281806 19.82267 14.904167 -0.1156349 0.73559415 -2.1792634 8.414597 24.867085 -15.4634 -4.979772 24.687164 -18.052706 6.6978726 19.506136 4.327521 -23.100563 -2.4315622 -3.4710145 11.960982 24.884556 19.275055 21.819853 -8.371858 -11.600469 4.3286166 -24.450342 1.5298674 4.3716493 -9.778853 31.5999 3.1459389 -16.858032 -4.818896 14.502597 17.80786 13.3512 -5.490121 -3.717462 -3.9805462 22.267143 7.8468595 8.755105 4.1346235 -8.750209 0.73495924 -8.705778 -2.1073203 10.699668 0.28216457 9.108307 -8.098895 1.7539369 -6.6111207 8.182851 13.204637 11.590555 -4.5811734 -2.6435618 10.44119 8.725323 -2.59929 -13.194415 -1.8393795 -11.1614275 -7.7808185 16.866545 12.924104 12.699608 8.766456 -1.7311728 4.314924 9.937808 20.121101 5.498326 -0.33889225 -7.6488976 0.8777836 -3.2122355 4.374134 -4.500751 8.913574 17.335909 -2.4752016 -13.847242 -8.923528 -0.2268466 11.862199 -3.3600826 -15.863439 -8.638122 4.245802 0.45904228 -2.0125022 0.7638859 10.033718 -3.7793846 4.6571097 -7.1523156 -3.532844 14.512723 -8.659023 -9.784906 -6.479553 0.44865894 3.9827647 0.42304784 -3.3906188 15.678679 -4.3446126 -9.027763 -7.9216547 5.56629 -6.142383 4.0397897 0.54352015 -0.94951123 4.0236044 3.2657144 9.324155 -4.8684254 -19.664099 -3.7486415 8.3513975 -7.9350185 -4.8099694 0.8844922 -2.4300873 9.852885 -6.805325 8.368562 -3.3438148 1.6587485 -7.997018 0.21303165 9.801164 8.607094 -19.818647 18.557568 14.140806 -6.9645333 -22.978203 0.92309225 5.05741 13.269936 -11.656819 -11.077608 -0.6208982 5.7705545 -17.5009 4.869564 -7.9121494 3.0423555 -6.095592 1.5388876 -15.922361 9.799448 -5.6875606 0.8084255 -10.205252 -11.483849 5.8620605 11.032964 8.270461	3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol. It is a conjugate acid of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-).
132472357	6.96071 12.207227 1.981324 -8.410848 -4.041056 -9.713998 -8.643651 4.33598 -11.347443 7.719957 13.508476 -8.334395 4.568598 4.6610456 2.6426873 -6.604964 5.0987535 4.5245037 -17.512144 5.5667405 -5.9844346 -7.466403 -2.7429538 -10.004325 -8.3377 5.623105 8.005707 12.418707 -6.1114793 -9.168235 -0.7946532 -5.702441 -4.924825 6.3827806 15.73813 8.371418 0.3153999 5.8497877 -0.9233254 5.490781 0.31895632 -6.364513 -0.27869624 0.28676224 -7.87189 5.4048634 -1.4484526 1.945005 -3.853 2.1603212 9.131511 6.382768 4.942983 5.9353952 1.2840911 -3.6623147 -1.681992 2.0244157 1.7276654 -5.9804554 1.0189755 -8.534362 -0.30283087 9.244939 2.7586327 0.48298562 4.8889627 -0.36660177 4.531423 -9.49138 8.035594 0.54341745 -7.485368 0.45721635 -3.8282244 2.582526 -6.9569345 7.3194284 2.7775745 5.3885655 -5.0521793 0.20221725 1.9176733 10.632865 2.260472 -3.3149877 -3.3106515 -0.75911134 11.031734 -4.1126246 4.0931005 1.9489082 6.46498 -1.7530779 -1.5467398 4.2539997 -2.0052884 0.8525838 -2.6068382 3.292788 6.584645 -0.23744419 -6.995977 -4.0092072 -4.841267 5.287998 -4.1969547 3.8884814 3.6469705 5.069947 -5.7843146 -1.9505706 -12.0973015 -5.901034 0.22411183 -0.39257127 -8.772994 7.970566 6.4605646 10.865887 13.3483 -0.6390282 2.389628 3.1014462 8.079333 -16.5008 10.348423 12.705746 -5.138477 6.767138 10.004738 -3.7925448 -5.4516006 2.7641184 8.94933 -7.465335 1.7847782 -0.46351004 14.43992 2.478492 -2.1197371 0.5242743 4.2085977 7.0092435 9.890109 -15.726343 -3.893888 7.6186643 -5.927903 -2.6938977 -2.3347301 -2.678291 -11.412226 4.30821 1.6330507 -2.81032 -0.57604396 10.085811 13.787671 -1.4518697 -10.878484 8.99028 1.1223862 -6.3739505 9.679484 0.532189 4.5696588 9.755817 -2.1571627 5.3759193 -2.3999865 13.234125 -1.8120524 2.516084 -4.4947267 3.9079297 14.087714 5.444003 -5.1579986 -7.8803916 3.1574905 1.9520643 -10.893285 -0.69447076 5.863464 3.293737 -6.283818 -1.5706235 3.6219087 7.541057 4.685382 13.083802 1.6356684 -4.753966 5.068892 7.0476637 8.040468 2.5309489 6.145174 1.4047443 3.0833626 3.3158753 1.6096623 -0.6867397 3.9706817 -4.8234687 1.0617138 -6.79029 6.406841 -3.2112663 0.61465687 2.7336392 7.6618013 -6.2740936 4.205238 -2.956224 0.32186347 -6.706809 6.361207 -3.759828 -2.0677907 8.2149 -4.055292 3.8631885 -14.733046 3.7682433 -8.133569 0.34518492 -4.551215 7.54794 3.445605 3.0636778 1.14088 -4.0245843 5.659005 -5.4768543 5.067092 -5.3959155 -7.2685146 -10.464055 -4.4230413 -2.8363144 1.8338282 -7.007171 3.2754452 7.748404 -5.426134 -0.14877622 -4.8731833 8.997702 8.678698 3.6229517 1.0272388 4.367542 2.1909149 -6.758468 10.246834 -0.028767854 -9.646933 -5.1412096 6.5669174 -6.9207897 -3.6106234 -4.606255 1.6739752 5.455587 10.859365 -2.1477454 9.415596 -3.0583837 -3.3404667 -3.1831148 -0.5075359 1.8711445 1.8042251 12.600449 0.44895014 3.4417746 6.340965 -4.0615826 -8.707733 7.801908 -4.226255 4.235791 9.875471 5.8914466 -0.44363117 -0.73584324 9.217115 7.81335 7.302469 3.4298282 5.0439134 -3.5734262 -0.17733103 -2.5921433 -1.2781675 3.6975186 4.843166 2.5020483	7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoate is a docosanoid anion that is the conjugate base of 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid.
52925127	6.9325566 14.099257 4.1501265 -11.065245 4.5778794 -11.228312 -8.000471 9.608246 -10.167897 8.88095 15.521275 -13.143704 4.584147 -2.0472574 -1.6489599 -6.3337283 1.9663604 12.374768 -21.11714 1.7859116 -8.303854 -5.1888328 -0.5863217 -21.883337 -8.137805 11.989345 -0.2517502 19.559006 -11.17189 -11.24602 1.4307747 -8.1259985 -4.1496935 10.29372 18.773808 10.892402 -6.5991154 24.212809 -3.2343676 9.191686 -2.5714865 -16.019875 -4.142657 -7.1175876 -19.94011 1.6607026 -2.5971859 5.780351 -2.286379 9.933556 15.345194 7.340069 12.13683 10.240049 8.826919 -14.916306 1.4285398 -2.3128169 -1.2511861 -9.404998 -2.7691884 -19.069267 3.4958677 25.274145 9.301376 2.1209247 1.1690714 -3.7020948 10.160236 -6.2715445 2.3874798 -1.2653128 -11.566813 10.540758 -3.9681125 4.3923345 -6.3679647 15.267038 5.4672914 4.7739134 -11.460108 -1.5809853 1.754888 14.650662 2.5353284 -0.7237406 6.798599 5.9265313 25.01115 -14.059539 3.856923 9.38609 12.939123 -4.0276427 -3.375564 -2.184471 5.088201 -2.2839231 11.982463 12.655021 11.717147 9.347378 -10.08176 -2.2504654 -16.706345 8.480458 4.500885 0.22755587 8.124575 18.93798 -10.736541 6.3786635 -18.787441 -4.052778 2.777368 1.4242845 -8.986084 7.338194 13.038041 16.48694 24.580486 5.1846704 -10.502459 -0.018893741 11.4285345 -32.983124 18.316927 23.938747 -0.55904466 17.540401 21.66603 -13.717818 -8.97531 10.300799 17.024393 -5.725433 8.3311 4.9571958 25.610186 4.714717 -10.33474 1.4192759 1.485023 9.038568 21.75779 -29.603628 -8.621624 24.307394 -18.831656 1.9600257 5.9275455 0.72038656 -15.896782 4.634779 -9.161482 8.071759 10.44817 22.06452 29.67221 -4.3024836 -20.318235 5.5408244 -12.37674 -12.786074 16.128592 0.64643943 12.413662 17.767673 -10.1566105 13.293646 9.255411 17.062044 -1.4644852 1.538312 -4.188459 -1.4384999 28.054018 7.9174414 -18.838392 -19.806208 1.0106847 3.6417758 -8.819627 0.11337435 15.140186 9.039668 -2.8704147 -0.6906062 9.94352 13.77632 5.0094914 25.768654 -2.0857604 -3.2263396 -0.046871826 5.716283 5.2285037 10.943709 8.046618 3.8271651 -12.241981 -1.3577678 7.9118013 6.0017366 6.7511635 -10.674031 0.44001478 -2.696411 1.5741599 1.9902309 -9.127927 -0.4524963 9.557325 -17.23664 0.49214593 -2.0594301 -7.7558465 -4.7052274 18.387619 -6.2942677 -7.85287 12.064421 -10.075183 9.602434 -34.19386 3.6277742 -13.082898 -1.0939916 -10.055377 11.573689 4.268381 6.330638 -8.185242 -9.86521 3.0304804 1.4426038 23.981876 -2.0219169 -11.073408 -3.0674317 -1.834698 -3.6057334 6.51122 -5.7040877 6.8164983 6.373002 1.7887306 -4.2271366 -5.9310527 17.708477 12.158232 -1.0243906 -0.8987335 2.226665 5.1796856 -5.5828757 12.429241 -16.263073 -13.493462 -7.435995 5.661902 -10.072215 -2.1569057 -9.031523 13.536381 -0.7091514 5.183854 -9.8847885 14.323423 -6.848457 -10.054628 -4.487868 3.8605888 0.75444746 3.5810037 25.547518 -6.480742 -9.990046 14.211893 -6.7720566 -7.434278 -0.96035564 -8.937269 -3.3411465 17.103188 8.1086445 4.159351 -7.05818 11.78898 9.84462 13.5489855 3.4843812 11.715308 -2.619976 10.004392 -10.518761 5.9623833 1.6480639 4.9808316 9.375879	1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
131801230	4.554316 35.55758 6.1976333 -27.998766 -6.9508996 -48.930367 -5.7316732 21.518934 9.643233 30.470251 32.325184 -24.760595 2.0500531 15.372014 16.173416 -25.526058 16.256714 -8.657813 -76.56265 8.564533 -22.575062 -46.31731 -34.39458 -37.84236 -33.144165 3.7583935 13.239143 58.231544 -18.384186 -36.31479 -1.3090556 -9.955942 4.1106234 25.697605 57.795967 20.379007 -7.111468 38.74606 -1.4198654 1.187271 -7.6924644 -1.5609064 -7.68035 -28.030163 -35.58791 11.842228 4.7062593 16.06428 -8.713208 39.700703 46.977375 -13.102004 43.51635 30.225672 47.973232 -16.495956 -9.522144 7.946853 -19.522108 -29.711828 23.810768 -36.048447 15.573186 45.341583 -18.920694 11.416992 24.85241 -9.64142 28.618792 -9.564594 15.131102 25.119604 -57.279343 15.520012 -13.802316 -2.340236 -53.26848 25.292562 13.73469 -2.2766006 -36.578613 -16.37185 -16.94192 14.3288145 12.784342 -8.659961 29.49207 10.4711275 44.994633 -11.983985 -8.283335 9.5602665 27.538769 8.987307 -12.191087 1.4160286 39.10805 0.28075045 16.453447 -4.7431803 34.94181 6.347484 -44.686836 -18.316708 -9.71583 8.212583 -7.7700496 -5.520368 20.706512 32.519768 -30.267763 4.992219 -35.16016 -4.3528433 23.640621 -17.527386 -25.458845 14.381808 35.984505 44.1813 48.314552 10.73112 -13.597988 7.0791893 23.01313 -78.70146 61.67879 52.25042 -20.69202 45.816357 24.267624 4.437145 -53.329487 48.22044 64.219154 -3.5360956 9.8401575 4.8238497 88.30078 44.49012 -29.27642 -5.700987 -3.5868201 32.950813 64.60019 -86.62914 -11.269002 52.298706 -61.693096 9.093362 4.5335813 9.800674 -68.03786 20.656042 13.229656 6.7415843 50.023197 62.956917 82.65526 -25.749416 -71.7121 12.6984825 -33.725483 -30.413054 25.171293 -12.946859 54.725895 39.45877 -48.90699 13.701731 30.123335 55.42366 13.237855 0.1804885 -26.119503 -14.423259 72.58801 51.933086 -14.634324 -30.594408 -15.849454 6.769184 -39.849304 -0.26871666 27.464018 6.340709 -5.071525 -6.784303 12.838397 9.01928 15.56905 55.5978 16.651237 -4.5023384 -0.12649487 14.464931 26.033186 4.2664576 1.1893334 13.889066 -16.453136 -4.9192357 27.963947 42.983143 13.350676 -3.917727 3.75768 -8.794774 13.363226 21.066746 -11.884339 -0.82661927 -11.286327 -26.921469 -4.7524705 8.54647 0.0811743 0.8959424 47.414722 -12.732374 -8.838158 25.38714 -23.758635 30.118423 -51.294907 -2.9546974 -27.781845 14.930194 -1.4542257 20.849483 2.5243716 19.322989 -13.603616 -20.29745 12.864518 0.45813185 36.19858 -19.504728 -37.943928 -33.045017 -0.58102995 11.213211 5.166667 -27.557259 22.394505 13.244151 -2.1470253 -10.743077 -11.043963 24.674538 18.665506 5.8618913 0.052695353 10.966099 11.929513 3.88349 16.625748 -46.769135 -18.908289 -0.58530474 -6.195871 -39.594822 -3.5016634 -8.886046 16.847206 8.735752 19.979586 17.088558 34.634045 -21.927359 -9.803844 -0.46789667 17.845224 -0.3032296 38.078663 53.197243 -6.071524 -25.240274 26.57532 15.099947 -19.153414 15.962654 -21.561945 -3.7601883 44.352493 -21.360481 -9.190779 -13.154134 46.97452 20.878994 41.78415 -1.0886168 47.374557 -8.9085655 10.601319 -46.16042 -12.054611 13.305149 24.782476 20.782452	4-O-({poly[2-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.
5280550	-2.773226 5.1985273 2.5336637 -1.7328944 -0.9108363 -14.514093 -4.216293 -1.5224036 3.9150453 2.8439145 8.160992 -9.074937 -2.5721762 11.133958 6.8267913 -1.1187327 5.5473447 -3.6013985 -18.787863 10.786149 -3.319219 -8.552085 -2.841287 -7.7986803 -6.638908 0.9894279 1.2853653 10.336114 -0.84009963 -4.3743033 2.5819113 -1.5101779 4.126199 7.34728 10.031946 3.5192046 -1.0458188 6.2197914 2.7916315 -0.6471444 -5.2486277 3.8278103 -3.0434842 -4.209867 1.7617595 -2.9853082 3.1776345 -1.4741993 1.6397274 10.486923 6.8225265 -2.6646488 4.5932436 2.4975326 6.394964 1.4865152 -4.367196 3.7713065 -2.48086 -2.9129636 -0.96200407 -3.8694136 -2.273359 6.1000037 -2.2969706 -2.4387774 2.392303 1.9008363 0.9811399 -3.5433419 3.0931556 2.3310413 -5.5823364 2.7702532 -1.8931419 -4.679446 -13.265917 12.500963 4.475319 6.889944 -3.8740704 -6.419832 -3.0088596 2.029201 3.4856303 -2.1460314 -1.569463 -1.7158585 9.704261 -3.7990937 -2.3948963 -3.2461367 2.127054 1.4165416 1.7815027 -1.8322841 5.3558655 0.8879359 -1.9168091 -1.3925027 5.2452574 -5.1283216 -9.0722685 -2.0185974 4.0074387 4.9195805 -0.072820395 -4.2574267 3.211369 2.853704 -4.1224527 1.1957597 -2.5818422 -3.6236708 10.4446945 -5.619736 -2.0870774 4.6269875 5.665623 6.264969 8.632339 0.5325591 -5.2155514 -2.312504 6.9820037 -14.565437 11.007565 6.6764097 -10.3756075 4.5173025 0.49578246 1.3136677 -11.159023 7.055521 14.750173 5.3291335 2.5779493 -3.5616472 10.109308 10.63403 -6.038808 0.4677478 -0.08392185 2.8604941 15.043409 -10.381664 -6.318103 7.241045 -7.1147585 2.674238 7.2178855 -0.10389012 -11.801067 3.62959 -0.80190873 6.002217 10.275457 4.0973263 11.623569 -6.8783083 -12.14584 1.4253561 -3.3098302 -2.1537297 9.182778 -2.8641338 17.008112 8.791792 -5.9576416 -1.0831889 4.8453293 7.622145 6.11777 -1.5597932 0.20016482 0.25556803 8.985746 7.0872173 -4.376134 -0.3420353 -1.9450896 -0.6171756 -9.513853 -2.5776467 3.6165261 -3.4582968 -3.3737557 -2.2956688 0.60827106 0.3621086 5.0623164 1.8265947 3.4815059 2.537647 -0.8378693 4.822024 4.717358 -2.1739562 2.3738546 0.2749102 2.3827376 -1.2636011 4.487702 7.214949 1.8257718 -1.4694654 -2.4012637 -1.3396946 2.7515216 4.338082 -1.0434102 2.2151597 -1.9803935 -3.5476964 2.0023355 3.1791403 -1.3119104 1.6696831 3.244392 -3.892371 1.7329478 -3.039013 -5.3719616 5.037789 -5.342092 -4.4211555 -0.85930896 1.2243068 2.6135333 0.12659764 2.6095 7.7331395 0.90511996 -1.7423806 -2.80867 -0.58315295 3.5881288 -0.65146583 -8.180174 -3.567628 -2.3645043 -3.132264 -1.3845265 -1.3062456 4.8032475 1.3268206 0.9809513 -3.0246074 -3.123727 0.062535934 1.3071502 4.665159 0.07020306 2.267441 1.2067862 2.2098727 1.7957256 -9.047063 -2.376105 -1.9473002 -4.3155746 -6.864318 -2.1304605 1.3343011 -3.138757 -0.5900633 3.8126025 1.6817632 3.5120392 0.69729006 0.9713621 -2.7666554 1.685607 5.768791 10.384898 6.09354 1.9313515 0.39194107 4.7079916 1.3028147 -6.4202356 -2.937929 -3.784812 3.6499493 7.595317 -5.266136 1.3414236 -2.1919174 8.099911 2.5159729 2.259925 -1.6638653 11.385979 -2.743182 3.2254994 -8.04651 -1.4411105 -2.248098 5.754285 6.5345507	4-O-beta-D-glucosyl-trans-sinapic acid is a beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of trans-sinapic acid with beta-D-gucopyranose. It is a dimethoxybenzene, a monosaccharide derivative, a methoxycinnamic acid and a beta-D-glucoside. It derives from a trans-sinapic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-sinapate.
51041863	-5.262488 29.946156 15.266318 -18.340813 1.2217698 -66.51003 0.4649278 7.856065 21.591684 19.40024 13.617626 -26.63082 -23.980297 8.087101 11.443547 -13.796939 13.953792 -16.620354 -83.795044 33.75321 -27.818457 -54.644966 -34.436695 -37.889637 -28.287846 19.91366 14.052593 33.707924 -6.4345245 -29.807247 11.65995 -19.471624 4.549826 37.652065 59.036293 14.067285 -24.172226 54.160625 1.1836127 13.539987 -34.5177 -0.9614458 -3.1392918 -1.449312 -26.877668 -1.0700564 -7.885383 28.94767 -8.90264 72.090805 36.318222 -1.9572761 40.15097 17.939913 51.586212 -10.192083 -5.334897 32.613415 -9.54513 -14.879353 13.213268 -40.904877 9.261924 41.30788 -10.661489 0.7631227 17.75557 7.1036367 4.797174 -23.959198 1.6113441 11.086808 -43.099503 19.730371 -6.054214 -16.512936 -52.860825 41.020054 2.4074302 12.51394 -44.041683 -25.482006 -14.565643 23.414791 23.707537 -12.716489 30.536613 14.527625 48.029694 -17.454952 1.3637503 10.07451 7.902835 12.237084 -5.368242 -9.37329 27.392962 6.8540545 4.3567786 1.5981545 40.284298 4.487905 -49.772682 -6.6574492 11.136806 17.618643 -7.4101996 7.5127687 9.567279 34.78437 -31.255445 23.423813 -6.9336777 -8.178162 46.67309 -29.936764 -18.43261 26.204079 40.766644 41.023098 44.071785 18.501665 -44.29047 -10.875503 32.22776 -80.50658 60.77726 46.747345 -33.711266 35.657505 20.098051 5.700911 -50.03176 58.743668 74.236206 4.229555 18.330698 -5.962268 76.10678 38.5778 -34.323658 -0.80171716 11.368497 25.65767 83.40003 -56.24185 -30.30348 67.88264 -49.591305 6.898242 25.379646 14.0744915 -42.35177 19.195152 -4.563626 20.706858 64.08949 50.17563 84.331665 -15.070346 -72.69983 3.459355 -37.800484 -15.364987 29.820177 -6.4448247 91.06386 37.568848 -43.92646 13.929686 28.54432 48.64132 23.912945 -6.9710526 -16.334476 -0.70107496 70.86801 53.66274 -33.71052 -33.028194 -27.829596 7.672543 -39.260994 8.947882 17.664185 1.218231 1.9961298 -20.00598 23.30236 15.158755 26.816408 37.97001 4.5530715 14.491767 3.635191 24.316004 12.059973 15.511713 17.903442 8.970263 -9.460037 -4.6277122 22.479746 46.02811 19.253042 -16.929638 -1.37887 0.23395823 0.14208822 23.125935 1.850543 -10.263496 -11.391239 -26.097502 -11.265591 25.056534 -20.914753 -5.697994 30.95557 -20.678448 -10.252212 13.255134 -13.717502 38.15903 -47.586697 -21.116549 -37.504253 15.815931 -3.1474981 33.870388 -0.5790707 11.364105 -4.5041037 -6.843363 -0.15134111 3.0850224 46.787483 -0.73214 -52.649338 -20.865917 -6.265364 -6.425469 6.25044 -15.378241 31.844448 11.146165 6.2365885 -24.866152 -17.625444 9.919039 24.115007 9.293383 -18.442093 21.790117 18.790737 14.833117 13.94456 -52.56842 -28.637724 2.9369211 -14.719395 -31.376272 5.306941 -12.499897 16.180521 -12.428591 23.333685 8.490534 47.124306 -17.758186 -4.209706 -4.2222953 3.3724978 8.839477 47.435093 59.832565 -14.573878 -25.595503 33.413086 12.9715605 -10.615456 -4.316291 4.3407025 0.7430744 46.530506 -18.644823 -15.693773 -8.61492 47.57942 17.957417 35.834652 -18.24298 65.05341 -9.560129 16.974314 -61.413513 -1.6644351 -11.458074 34.48319 21.705288	Ganglioside X1 is a sialohexaosylceramide consisting of a branched heptasaccharide made up from one sialyl residue, two galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.
440966	3.3899698 2.671917 -1.328249 -0.88113236 -1.6858006 0.05451016 -2.1316254 0.94523764 0.07520792 3.9597554 2.9847958 -2.5255392 -1.0182478 5.0040236 -0.0057642013 0.03854665 6.540417 -1.4298778 -3.8820074 1.7305517 -1.7539005 -3.6728852 -3.2252254 0.15988874 -3.1906447 -0.06615673 0.48394826 6.0683765 -0.03193924 -1.8829833 0.53181416 1.3839067 -1.3196319 2.746243 3.8675709 -1.319447 -0.7876934 2.0116196 -2.29513 -1.2515554 -2.1998608 1.111041 5.38799 -1.103719 -1.37372 -1.7014947 0.5412828 -0.77529013 -0.08583743 1.8478819 2.0625675 -2.4725661 2.160121 0.3535478 0.54544216 3.8719115 -0.34936726 2.692682 -1.0570992 0.05957824 3.1152122 -1.2157909 -1.2282782 5.5755005 -1.5070006 -1.1819599 1.6432774 2.3328655 1.0754923 -1.6091213 -2.575176 0.8710957 -2.5879858 -0.41780943 2.1978877 -1.725492 -0.5763391 3.7498448 2.3140986 2.0745502 -2.0083365 -0.2458489 -0.38353407 3.7690508 0.6998572 -2.7135103 1.3613193 -2.9267104 4.2370496 -2.3369226 1.4926021 0.33634728 -1.9481448 0.82813317 -1.5246849 1.9855697 -0.55978745 0.6998715 -1.9269094 -1.1469511 0.9897934 -4.493258 -3.147672 0.49644327 2.991731 2.6566577 -3.277671 -3.388069 -2.1185272 3.4126992 -3.2728374 1.4027505 2.3837993 -0.7757688 2.4716752 -3.4709864 -0.18252032 -1.9240224 3.0871122 3.1884263 0.33483768 1.248186 -1.6900337 -0.9269005 2.8802078 -3.7586744 3.052773 -0.5664011 -1.338099 2.941441 0.78121054 -0.28242564 -3.758213 0.48294097 3.4797266 0.59303325 2.211258 1.9105262 2.537465 3.410792 -2.02324 -0.971856 0.19148004 1.8786196 0.4539304 -0.6334202 -3.2601466 3.0241587 -3.3860724 -0.15117556 -1.8032321 -0.521915 -3.276906 1.0897623 2.0971642 -1.8544276 1.6487775 2.322209 1.8457255 -2.186323 -1.9818932 0.70306313 -2.1881585 -1.7079384 -5.1479807 -0.38218746 3.7696939 1.2496535 -1.8309528 -2.2644463 -1.3445572 0.9075889 0.16066544 -0.59653145 -0.7578017 -1.7037145 -0.70395666 2.530795 0.19257787 2.0867016 -0.24858685 2.2883506 -1.2346568 -0.27202922 2.544842 -0.8683129 -2.9555907 -0.65944743 2.0588565 1.024309 3.8648975 2.2606053 0.40089548 -2.901325 0.6787889 0.90644133 1.9014012 -0.20854053 1.133424 1.838465 1.8769692 0.045570105 2.0943913 2.9269686 0.7000536 1.2617712 1.4820486 -0.6700702 1.5510367 2.4850657 0.4373446 1.2017658 -2.2138684 -2.7638516 1.5852143 0.72672915 1.2037243 -2.4836333 -0.8236291 0.6915342 2.3585532 -2.080289 -1.009623 -0.19668642 -0.7663857 -2.7112086 -1.4613402 -0.69020915 -0.09237355 2.411898 -0.42868328 -0.563722 2.008629 -1.3326806 0.5940957 2.2193635 1.8599273 0.044235826 0.33213726 -4.053549 -1.4927745 -0.715014 -1.3927442 0.6182976 -3.0782325 -0.9856569 -0.19187835 2.164296 -0.8799419 -2.3629787 0.76271075 1.1116289 -1.1979265 0.3803149 0.086274415 3.4968023 3.0967445 -2.5094447 0.44033673 -0.23308396 -2.64515 0.67787147 -2.9238482 -0.7115598 -3.8252459 -1.4973772 0.7273855 -0.9940392 2.20592 -0.06583745 -1.1096911 -0.5533756 -0.95965177 2.6086276 2.2038581 -1.9210027 -0.059953764 1.0768001 -0.79399455 -3.4294858 -5.0980873 -2.6549246 -0.18387386 0.46032688 -1.3007032 -3.414692 -4.941797 -0.45215076 4.0300465 0.98716956 1.0222111 -1.3573062 6.247715 2.216834 -1.5362147 -4.646407 1.6425514 -1.1848677 -0.29942313 3.3889477	(-)-camphene is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has S configuration at position 1 and R configuration at position 4. It is an enantiomer of a (+)-camphene.
16129635	-15.367226 18.754768 -22.30436 4.3630147 -0.10738355 -18.876158 -14.896709 4.9671164 -12.430319 10.050917 -2.098684 -33.1019 -1.8727043 12.138227 -7.2616606 -4.872226 2.864518 9.577482 -29.70476 3.750421 -20.135227 -11.051937 -11.363115 -25.450556 -8.005524 13.0489435 0.15907776 25.510294 -15.007545 -18.142666 -6.6854954 -13.012559 7.985914 16.029833 11.349032 8.79704 -9.942423 -4.6821275 -9.618064 6.4796014 1.0346227 2.7062259 -3.4353771 -9.330498 -27.073633 -17.771286 10.6205015 12.632218 5.3188543 16.114605 10.706425 -2.075849 7.7440786 14.431506 -7.4637976 -5.3094625 -0.15236253 -10.285133 -10.211897 -4.750535 -5.804194 3.7445467 3.0924404 16.635088 -8.613634 -0.21443677 15.559349 20.185926 1.2701477 0.117375866 -2.7887285 19.80155 -19.54953 -11.891026 5.6817 -15.523317 -19.764235 31.067469 21.346115 28.180649 7.9858494 -20.513983 5.8762 24.484072 -1.1561623 -0.7902582 16.28083 -4.97112 33.332554 -18.880869 -2.5975206 -16.38172 0.81914824 5.137654 -13.702609 17.657536 -0.97656816 1.5343857 -17.665482 -2.1331768 -10.388417 -11.971612 -30.054195 -6.416653 33.023 1.8718305 7.175557 -15.045081 0.1605958 31.598091 -13.88561 -22.337564 -29.749105 -7.5874853 28.144712 -11.671687 19.86977 1.9735982 12.538994 26.96372 6.4302783 -3.3268163 -33.36925 -9.294303 30.937527 -34.275726 38.592564 19.28664 7.456741 23.255873 34.28281 -19.945013 -23.928951 19.16817 35.041157 7.6218705 7.7688756 -4.22491 20.426558 22.512365 -7.972964 -11.770018 -0.12372632 28.092323 38.76784 -12.923656 -8.649685 18.6421 -24.916574 -0.9523224 18.799547 -8.796349 -53.915955 2.3836927 -2.5597093 -7.9920053 34.276947 6.7574286 18.060072 -31.287678 -15.488811 6.9983144 -37.136948 -13.939949 13.577724 -14.825389 40.21698 22.03598 -15.685105 -22.383617 -12.086934 13.38943 24.74751 -10.46938 2.8058317 -24.03294 14.026392 26.370234 -24.775269 -1.12112 12.603681 -1.7792536 -18.266655 -16.746109 25.05231 -12.24343 -8.3294325 20.055473 15.488725 1.086492 30.501911 13.259333 8.122465 -11.303519 -18.973997 9.65161 9.985154 11.903144 1.5776703 -0.3722502 -4.733301 -33.385 13.988556 23.842657 3.415471 4.931077 7.592319 -14.855499 5.8799458 7.8355966 12.452934 14.896997 13.434074 -4.5427566 24.337225 9.644683 -4.384443 -0.13503292 -9.584935 -7.5657697 18.789108 -40.330124 -20.346603 -5.757101 -40.85268 -10.58514 10.977542 -14.574387 -12.348424 -6.897223 0.3292298 19.715311 3.6146352 -4.7182636 -2.4583144 -1.2282394 13.525764 -0.81381935 10.52032 -4.22715 3.4261951 -16.974083 -12.142775 5.7481236 -3.0519347 -19.4493 7.785266 -1.7598382 -5.4418235 8.425295 33.485916 17.684025 -9.263817 7.982478 -18.116117 14.603417 22.878437 -26.112589 -4.309634 -17.496027 -7.7694554 -21.498909 -32.94023 7.051687 -21.072765 -0.32457244 -0.90525776 6.017361 14.624659 12.424409 -0.62870115 -13.287914 -5.781531 25.481775 27.189276 -16.938509 10.655187 10.671896 -7.523308 -21.492464 -40.596264 -22.872002 -21.346457 15.694927 27.33649 -18.853075 -1.5223215 4.362045 33.3401 -2.0627973 4.371638 -12.550656 34.604 -6.584047 3.1354225 -19.817837 19.077305 -5.933717 -4.6091323 17.20129	Tyrocidine A is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Phe, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a bacterial metabolite. It is a homodetic cyclic peptide, a peptide antibiotic and a macrocycle.
7022352	-3.7957716 6.8004203 -1.1978035 -5.6353173 4.049768 -10.679781 -7.6093383 5.2541375 -6.9064264 1.9916039 5.501375 -5.652394 3.047232 4.0945363 4.3742743 -3.3080912 2.8777683 2.1014633 -11.093888 6.592243 -8.007523 -3.7438707 -0.27141273 -8.443584 1.4132323 -0.161832 0.25247025 7.577133 -4.6347146 -7.575379 -2.779262 -3.9677596 4.0696507 3.5094824 -0.6696975 6.0407357 2.846597 4.8727922 -0.12257025 5.2687035 -3.2450151 2.2667396 2.1414583 -4.050958 -5.8148303 -3.3246617 8.586502 -1.6814739 -3.0200717 5.7048926 7.8925166 2.210478 3.8686717 4.0239615 -1.4366325 -3.8773885 -1.1380845 -4.990465 -6.1944447 -1.2124435 -2.3941443 1.4525108 3.137518 0.6554179 -4.828141 5.194633 -1.174198 0.87530184 -1.7964585 2.8823192 -0.24860749 6.6128736 -4.559719 1.0092394 -4.00336 0.3967595 -5.669598 4.1652126 5.78309 11.577072 -0.44571662 -3.808052 -0.16694322 2.5571637 -1.1796 -1.5256717 3.1901941 -1.2008433 8.133839 -1.276916 -1.9889574 -5.668472 -3.1138325 4.377898 0.8786357 1.576239 -0.7172793 -0.5682304 -11.334448 1.0869595 -4.1360745 -1.5536308 -6.405482 -4.499399 4.615546 -2.2376914 1.6127384 -7.799529 1.5976684 4.4336743 -4.8704047 -8.219473 -6.8633375 -0.6881366 8.223246 -6.038171 6.953369 3.3276691 1.1995033 9.061191 2.1681528 -2.8762255 -7.398666 -0.8657778 12.26407 -9.22727 7.3437405 10.390531 1.5940444 3.6284966 11.627205 0.51080227 -9.834132 4.989687 9.177789 2.6211343 -6.1333156 -9.52572 4.0963554 7.2579193 -2.62002 -1.9233539 1.5434878 7.5034504 14.239856 -9.505095 -1.5962698 2.989843 -10.982711 2.8095212 12.738136 -5.0823903 -14.163918 2.644672 -3.4064722 -0.9442981 6.5491815 -0.6171826 3.4288752 -11.132267 -3.856134 -0.96312124 -6.5354795 -7.080723 7.3093567 -7.321885 13.011416 4.734044 -4.3620334 -4.4253116 -3.8703973 -1.1923776 7.3542147 -1.7191061 5.5778823 -6.7235947 7.9075775 2.539195 -11.145625 -6.321464 14.323255 -1.83956 -5.905356 0.7947985 8.463076 2.0020611 -9.489031 4.2077937 -2.7253742 1.9945929 13.847968 -1.1802704 -0.3166047 -4.880008 -8.43798 -1.3959377 5.117357 1.6406287 -1.7158439 -3.918051 0.06238748 -15.900275 4.1515336 3.2287197 -0.81480837 1.4572731 3.4970767 -0.16552699 9.02402 6.1058455 -1.1245165 10.133084 1.8738486 0.9429934 7.82285 3.539321 -7.7809553 3.3110158 -1.2236744 -3.2232158 3.76526 -6.979164 -9.083693 -3.7776077 -11.541437 2.0155282 5.909292 -2.5596256 0.21286975 -2.2035086 0.64655536 10.237156 -0.71623194 -4.186925 -2.803041 1.478697 -0.2486442 1.0251026 2.5215447 0.084648 3.8003635 -5.283924 -4.5331254 -1.3750596 0.29361367 -4.817234 3.8233275 -0.038293432 -6.5318246 6.0201263 5.0116186 8.905243 4.273632 -0.75688046 -8.650145 0.43726176 8.111915 -6.8890467 3.0316558 -8.293741 -1.0159953 -5.1443458 -6.8755817 4.5226355 -6.6935315 -1.4963634 -0.65688115 3.821058 3.3541389 2.8550696 1.8096747 -0.6172891 2.9314938 12.013654 14.466162 -6.5030956 3.884092 6.7039285 -1.0371709 -1.1513917 -8.894962 -9.734051 -6.0622945 9.506816 6.240766 -4.591853 6.1680675 -0.04782196 6.8281164 -3.7051325 7.239441 0.70239544 8.908447 -3.9299047 1.8650062 -5.1651177 2.1652312 0.776284 2.577614 5.307037	Glycyl-L-tryptophan 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
25271756	-0.54679036 3.3946116 -1.5335513 -2.6003675 0.66693985 -6.444739 -4.917469 1.2059127 -2.7319894 2.077958 6.330173 -6.869728 1.9644439 8.436237 5.669817 2.094041 5.0909963 1.9417862 -5.826814 4.4943314 -4.4438024 -3.1418133 -1.1380833 -7.812151 2.1338 1.6819624 -0.66441125 8.751028 -2.392414 -0.47122216 0.09267765 -1.7061011 4.2010784 3.1977508 0.42173827 1.346892 1.1183544 1.4215779 -0.22292274 -0.9017366 -4.1425004 0.227272 2.532495 -4.624267 2.508763 -3.40145 6.917494 -4.046498 0.6293522 5.5139794 4.3552833 -0.99473107 2.0810728 2.7488656 -1.706942 2.5589294 -5.3800335 -1.5754709 -2.8634942 0.2993772 -3.9623284 -1.0876392 -3.3782032 2.5996087 1.2646248 -2.2411726 -0.740781 0.98166955 -1.3532714 2.9570127 2.014984 2.047302 -0.5162736 -0.12723672 -1.0073318 -5.20302 -5.569836 7.926569 7.4931717 5.003347 2.429179 -3.7303994 -0.3706866 0.72620976 0.5052287 -2.7635493 0.6426629 -3.1442657 10.11438 -4.0228977 0.32876986 -5.544276 -2.0258157 0.37836576 0.39930144 1.6356481 -0.49024224 0.31802127 -5.8922815 -0.8584823 2.1399689 -7.70529 -8.102234 -2.2102213 6.5936146 1.3643062 -2.0665333 -4.755383 0.76011026 1.9593052 -3.4095628 -2.5949671 -1.6537292 -0.8894098 7.512142 -6.3552732 2.8837538 -1.3240955 2.1870112 5.7544785 2.2419863 0.743174 -5.240574 -2.1785667 8.992169 -7.2735424 4.9293923 5.257233 -2.247036 1.9800221 2.3314226 1.0212125 -7.783339 -0.21301877 8.342894 5.962461 -0.33568767 -2.5017564 4.316026 4.8296556 -4.1686387 -1.2391151 0.6843269 4.5359716 6.6713753 -6.105681 -1.6419036 0.90161365 -5.814578 3.0880287 5.8471932 -2.8812344 -11.006895 0.43030667 -3.1767642 1.6150572 6.187237 0.57158184 -0.42129484 -6.304768 -3.121981 -0.101928845 -3.3422382 -2.6823661 4.08187 -2.9943419 9.583019 3.0025039 -1.8091558 -4.5040236 -2.3276134 -0.20716262 6.0621414 -1.4897931 1.2553676 -2.5580828 1.1193947 2.0947187 -5.212339 3.776713 4.827187 -1.024139 -7.4603477 -2.795262 4.966636 -3.138976 -4.0293403 2.043187 -1.903319 2.458284 5.9304943 -0.9734804 1.3213577 -0.1588851 -6.8669753 0.49186566 4.283236 -1.5425345 -0.1349424 -0.9009384 2.985699 -7.859399 3.7044563 2.5555835 -0.28414237 -0.92400694 -0.8879181 -0.5938248 2.261306 3.3488936 -1.2237186 5.276747 1.2096167 -1.137773 4.623398 1.145494 -2.3856652 0.76732653 -1.448984 -2.9386973 5.1987567 -8.247568 -5.3935833 -1.5147653 -6.2183156 -2.1046867 6.1259193 -2.4711678 -0.92436075 -4.405707 2.972675 6.6526184 2.5929716 -2.1834586 -2.7022245 1.6354479 -1.8648809 1.8224032 0.24964125 -1.2105318 0.67369837 -6.00826 -4.3573484 1.4682069 -0.56001896 -3.1364148 2.7646675 1.0740358 -2.2724085 1.8866887 2.1179302 7.4563694 2.0504756 1.1542981 -3.5250826 -0.033324584 3.8335 -7.1317515 1.0318074 -4.6184115 -2.1456797 -3.7743175 -5.2186446 1.976009 -9.798925 -1.7037439 -0.9205754 1.1833173 2.339896 4.6472926 1.8227237 -2.3662517 -0.749472 10.413365 8.322566 -5.0820932 3.4045737 4.374742 -1.3340343 -1.4755175 -8.924379 -7.5241895 -6.069685 4.1661954 5.4557967 -6.134746 2.2601619 -0.5622381 6.8341646 0.86137533 0.71011686 -0.47698164 6.8203683 -0.118000194 1.1778412 -4.893508 3.3886013 -3.911535 2.4451938 3.426331	(S)-norcoclaurinium(1+) is an organic cation that is the conjugate base of (S)-norcoclaurine: major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-norcoclaurine.
119444	2.712149 6.4636974 -2.1685147 -1.2276095 -8.417638 -8.486041 -4.981052 -0.22443435 4.624469 12.172798 6.989179 -7.4867735 -5.091815 16.26673 4.189031 3.3238122 16.218063 -2.871361 -19.966845 7.1780143 -8.309562 -18.511301 -9.627968 -1.8700701 -11.292765 3.419195 1.0272735 19.394217 -0.48386997 -8.122787 2.7994113 -1.6733221 -0.6449559 10.257649 15.165003 2.353143 -1.7100991 6.5984826 -8.784676 1.1736133 -9.153999 4.576372 13.5046835 -3.6038222 -3.4025455 -4.757287 3.482209 0.36135015 -1.3530886 9.5048485 8.443611 -6.173941 9.35204 -0.39901116 4.8699217 9.824823 -0.51332563 8.953337 -1.9756367 -2.0973194 8.373387 -8.981326 -2.293059 15.822075 -4.1066203 -6.3015594 7.2192454 7.3235435 3.2901344 -6.1797366 -6.3020144 3.3751144 -11.716386 2.047072 7.059478 -4.891869 -5.678304 16.02788 5.614071 6.256322 -5.9105916 -2.5953746 2.1623778 8.39784 4.7891393 -7.814178 7.4935303 -5.105728 14.967568 -5.6342244 2.5369089 -1.4265375 -1.6357 1.2715101 -4.017821 7.9845676 1.6783159 5.8743505 -3.0256524 -5.028309 2.4538062 -8.778107 -9.688822 -0.29989922 10.759178 5.8548775 -8.119502 -5.253895 -3.1097794 10.3987255 -12.194752 0.92809063 1.6828227 -3.8883016 11.071477 -6.806255 -2.5998597 0.3709227 8.583934 7.8565784 3.6080933 3.6409378 -8.202618 -3.3748157 9.132618 -15.593928 12.806665 6.7276998 -8.042817 11.014355 3.8239698 2.1516752 -14.861871 4.8128686 15.961271 4.751036 6.0847597 3.8153815 11.870347 11.747355 -7.8641624 -1.2558156 -1.0131495 6.5006633 7.8898826 -8.257648 -8.666325 9.205901 -9.2628975 -0.351568 -0.59765345 -1.8221678 -15.149797 5.858601 3.0492103 -1.2377132 11.471123 6.68007 10.658796 -7.537285 -8.825697 4.0064263 -9.001913 -4.2431917 -9.615783 -0.67088425 17.745161 7.150405 -10.348539 -6.074984 3.3034039 11.355681 3.1948738 -0.21956 -3.7196405 -4.899206 5.076296 12.139251 -2.8524203 4.5047646 -4.619629 2.1018283 -12.481209 -0.55206716 5.270159 -2.4562802 -4.2436028 2.0539017 3.8445294 1.6882585 7.855287 7.856777 5.872235 -5.22796 5.3867154 5.483828 8.316912 -1.3154302 1.9625958 5.6580844 2.556811 -0.79928094 6.5457087 11.277489 4.6365614 6.26282 3.514214 -4.4544673 3.6190894 5.4844446 6.62516 0.41244897 -5.593056 -6.5641556 1.6742934 4.98403 0.42157856 -1.4442942 -0.27790713 0.64981616 4.8234363 -8.595715 -3.6974285 2.8837893 -4.4746833 -12.415455 -4.9735136 3.045293 1.9396048 3.337766 2.2154353 1.8360561 6.519264 -1.6459869 0.47076643 1.7382597 6.2229066 -0.04394391 -4.5810146 -13.3073 -7.5513487 -1.516565 -6.5136867 2.2882094 -0.070844665 -0.5907175 -0.69577354 3.7971957 -4.8877926 -7.8511934 7.9546847 4.7138863 -4.6631083 6.4123936 -0.06153177 7.536439 6.2181144 -7.24551 -0.9266958 3.1558585 -9.221891 0.32008862 -6.3187838 -0.11413969 -4.7798324 -4.3196754 6.550723 -3.0937371 8.477488 -0.2498704 1.38415 -3.1885366 -4.7701735 6.962244 11.818628 1.0195745 -3.7811759 0.035737872 -1.0433248 -5.5554786 -14.501213 -4.1200547 -1.8327416 4.1128817 3.4889815 -10.031516 -13.796747 -1.3052474 14.65184 5.8148375 3.8443542 -5.1666965 20.92981 0.16332035 -5.175021 -17.957481 3.0002296 -3.0496018 3.1525311 9.724922	Cyasterone is a steroid lactone, a 21-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
480787	-4.092883 1.5373898 -2.098247 -3.5667403 -2.0741563 -7.8491964 -6.5652304 1.6465285 -0.84495366 2.0101004 10.442522 -10.506172 1.9958093 15.952762 8.9337635 -2.5180943 6.588044 0.073161274 -14.897531 3.876833 -2.3415594 -6.4658523 0.6992119 -8.105599 0.19614325 -2.1568656 -1.2688892 12.019194 -3.4028773 -2.886039 0.24653478 -1.3301996 5.3905344 3.8268378 2.371821 5.798774 0.057542525 2.6985383 2.350427 -3.7562253 1.6205381 1.8734152 -1.9115314 -10.921654 3.0096083 -4.2091556 8.815557 -5.722528 4.1257296 8.049929 7.3448367 -3.344884 5.245328 7.893598 -0.4553421 2.5770144 -7.669014 -5.977911 -4.741651 -3.0477264 -3.378311 -2.8000567 -3.2261634 5.2186937 -2.3556619 -1.9640684 2.6066408 1.1096357 0.10635194 5.77536 4.886693 -0.8128893 -2.9267647 1.3188615 -2.8348756 -4.3278885 -9.918204 12.931579 10.198607 7.8907943 -0.99071276 -5.1756744 -1.0666351 1.0359634 2.2772086 -0.9166931 -1.7187852 -4.866335 11.943314 -3.3204792 -2.9366028 -5.8936133 2.0088682 -0.6751189 2.9568918 1.7950447 3.0701914 0.8193345 -2.9272356 -0.82277143 -0.19452855 -9.413381 -9.169643 -3.7165408 3.7066877 4.218106 0.24366793 -6.644687 3.9275 -0.28941542 -5.075935 -2.0914807 -6.3681517 -1.3169391 7.2391944 -5.647325 1.0654707 -0.52473325 3.9029665 9.134349 6.6376 0.845666 -2.0159569 -1.1313852 9.309555 -11.0269985 7.5615835 6.73527 -5.771649 3.9328825 4.4255958 1.3366952 -11.73577 2.3315246 13.556784 5.939069 -2.4960594 -2.0143557 7.5504594 10.988876 -7.000308 -2.9397106 -4.2895646 6.682647 11.12011 -12.310057 -2.0742874 -0.32634974 -9.055097 1.348536 7.4898534 -3.1220393 -18.347687 5.450221 -2.0197864 2.317549 7.4055147 2.8130615 3.384125 -10.485663 -6.4378095 1.4564915 -2.4557588 -5.610722 11.057178 -3.7251592 10.258112 8.338721 -4.6238747 -3.8164926 2.3517973 5.379314 6.2585826 -0.90912235 1.1218684 -2.816323 7.23841 4.2484355 -5.393361 1.9668236 5.5433793 -1.7171935 -10.378612 -4.7041965 5.6194205 -2.4227197 -8.673981 4.6666303 0.1432201 1.8133864 4.633975 0.41532028 2.4214635 -0.28516868 -5.4387326 -1.279324 5.399774 -4.249887 -1.1077518 -0.75412995 3.1405084 -7.450015 3.2532773 4.1343904 -1.6185465 -0.17484781 -0.98690665 -3.8898175 5.5609484 1.5625975 -4.460346 7.59393 1.1103 -2.2427218 5.5819106 1.5642589 0.99237967 5.432794 -0.052913994 -2.6341906 2.9838417 -7.308692 -7.324522 -1.115078 -8.845006 -0.37680244 8.498909 -3.0131688 2.1701427 -5.588849 4.6486435 10.975505 2.2083745 -4.8574834 -2.2421474 0.029734721 -2.2167823 -0.04557395 -1.0173122 -4.1801662 0.8554256 -5.1229005 -5.1499386 -1.7436415 1.199516 -1.2186251 4.908984 0.017565593 -4.3261 2.067515 0.8458007 5.864886 5.7195015 -0.12150996 -3.664091 -2.873522 2.938551 -6.480987 1.2966443 -8.182026 -0.8824401 -8.083199 -7.295427 6.383777 -8.159696 1.9637977 -1.3533361 2.8084004 1.301739 5.5234046 2.8679602 -5.0320106 1.5903808 12.940685 10.839243 -2.2868824 4.961562 7.1433477 3.8583214 -1.5445659 -13.388917 -4.9267335 -9.024092 7.8703628 7.381075 -5.233784 4.5126047 0.6102693 9.7857895 2.2150307 2.896212 2.429496 9.113412 -2.9062827 2.3469534 -5.3973684 1.301589 -1.4548167 2.4382942 5.6684527	Glycyrin is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5 and 7, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a member of coumarins, a member of hydroxyisoflavans and an aromatic ether.
67183	-1.9273804 4.6610336 -3.7827153 -4.276599 2.8623612 -6.6867714 -4.599717 3.426886 -3.459738 2.9701416 4.5443387 -3.6530888 1.3849893 3.2875118 3.753587 -3.4701598 -0.08325911 0.023755819 -6.8121004 4.2267303 -5.4838963 -2.7122545 -1.3156124 -4.770752 -0.13444379 -1.5210319 1.0776821 4.4254446 -3.626438 -4.4288197 -0.9791071 0.20973244 1.8410182 4.6936564 -0.48397902 5.851623 1.9982809 2.5413253 0.56875604 0.076444514 -0.92900276 2.7695804 2.1988213 0.069202825 -3.927822 -1.9878097 7.725547 -4.358044 -2.6701467 3.4003987 5.0655446 2.3318553 5.545008 3.4852579 -0.43536094 0.008606628 -1.6271871 -1.0164515 -4.04697 -2.5163438 2.4972913 -0.37144652 2.0825965 0.6124799 -5.579725 3.9328144 0.7412946 0.7189305 -1.1641976 2.3737106 1.8910241 2.1437225 -4.566187 -0.38734525 -4.3628917 -0.656966 -7.3872156 3.6077735 6.803322 7.0182834 0.31535307 -3.4279504 0.40516207 2.5277505 -1.203968 -0.7148624 -0.34495297 0.272915 7.160666 -0.8695904 -4.218982 -5.155959 -2.802504 4.5639157 -0.124247484 1.6642047 4.1299214 -2.0237865 -4.813857 1.2911422 -2.6287992 -3.2351403 -5.7632766 -1.5998939 2.6286452 -0.98934364 -2.6856508 -4.6112156 1.1725609 4.035246 -7.4386764 -2.976007 -4.2347174 -3.3217819 3.031311 -2.459896 4.4082756 3.88639 -1.3598403 7.977049 3.1757643 -3.806196 -3.559776 -2.49851 8.214002 -4.500713 9.130438 3.2133064 0.2298509 3.7897158 5.2489977 0.9913967 -6.619581 5.3330398 5.449158 -0.3189053 -1.486617 -5.8030977 3.7144094 5.4782352 -2.2111232 -0.82779884 0.44958502 2.4798603 8.560379 -6.8245378 -3.4040718 4.4336715 -7.431269 -0.044749454 7.805911 -4.9275513 -5.290023 1.4060044 -0.4501404 -3.489056 3.0133035 -0.15139006 2.62259 -6.282563 -0.8629363 -1.3739777 -8.122275 -0.6189497 3.4968808 -4.300162 8.086898 3.316517 -3.442816 -3.6725502 1.1165806 -1.7924939 6.870534 0.09655064 2.556829 -3.1318603 5.663419 2.7582998 -4.6522727 -0.8609787 5.7633796 1.6320976 -2.3732784 -0.24191064 3.7515724 2.5707746 -4.705616 3.0307503 -1.8333092 -0.89969254 10.198458 -0.8218479 1.7248503 -1.6198082 -2.8153098 -4.1974754 2.6800985 0.05652558 -0.4297992 -2.2544167 0.48754042 -10.730253 3.204404 4.458143 -0.094769344 3.8825407 1.2039385 -0.8216962 6.5752997 4.339227 -1.5214236 6.4806824 2.058691 4.396481 4.2335334 4.1124306 -2.4087114 1.6647552 -2.5566938 -1.4687899 1.5742174 -6.0517874 -7.7712035 -1.7840536 -3.9939208 0.21496654 5.7983193 -0.64685184 2.0293238 -0.918424 -1.1322536 8.022806 0.4068665 -3.0710564 -0.666047 2.5921202 -1.5765576 0.36667645 0.22060487 -0.69043016 1.7862976 -3.506982 -2.4989488 -1.1730071 -1.1930583 -0.53600895 5.8525558 -1.4067093 -3.760749 1.691965 1.6172222 5.761418 5.112381 -1.0383496 -6.6269746 -0.34051478 3.8578093 -1.9031149 1.3137238 -4.730212 -0.3873065 -2.9534972 -2.7583055 4.4321337 -3.6461525 -1.4513714 -1.3223172 4.617837 1.3241574 3.9003074 1.0046571 -0.27512637 3.1664405 7.2743015 8.726107 -5.571653 2.1046772 3.423934 1.7495828 0.85836786 -6.740408 -4.0183992 -1.2846044 6.5388336 4.9398866 -3.7770104 5.052133 -0.8304714 3.7409124 -2.2476852 6.2106953 -1.7195083 5.135157 -2.6182551 0.02968134 -5.614371 -0.6027615 3.2703013 2.427955 1.5042748	N(4)-acetylsulfathiazole is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of 1,3-thiazoles.
15735861	-0.646258 4.79909 -3.7212417 -5.9411416 -3.8504894 -9.330054 -4.935807 2.1019652 -2.054225 5.5711327 8.841591 -7.944088 3.3678744 13.439095 7.3396115 -0.78322744 9.018693 -0.24929248 -14.865008 3.3745198 -3.7195737 -9.402048 -2.83694 -9.112088 -1.190238 -1.7377441 3.3055716 15.872275 -2.5363972 -1.7245631 -0.85875756 -2.0042112 3.876933 3.83842 4.8299255 3.3951068 1.6435139 3.1472292 0.20445575 -3.338854 0.49282995 0.23761803 1.0668793 -8.5842085 -0.06561603 -4.050176 7.3177214 -4.586915 2.2243865 9.865958 8.452848 -0.7309085 5.6729007 6.7617664 0.95152545 3.9126182 -7.7048216 -3.1019576 -3.1809397 -3.2714179 -1.2284528 -4.483303 -2.092688 7.158619 -2.7790668 0.092677504 3.8902812 2.2707598 0.9303477 4.969934 5.494669 1.4423223 -5.0012603 0.48096102 -1.2160836 -5.051855 -10.061342 11.500796 9.477151 5.9130626 -2.6640255 -3.5973759 -0.76341254 1.457001 2.9124973 -3.6714485 0.6297493 -5.681305 11.633794 -3.2089274 -0.66151226 -4.1137524 1.2644908 1.5028603 -0.091938645 3.5614002 2.5419922 1.5579247 -5.143724 -1.4467118 4.9407454 -10.064213 -11.8921175 -4.3121586 4.186459 2.8535979 -3.396332 -2.4071925 3.4608324 -1.8522837 -4.6616797 -3.6761608 -6.3898864 -1.2506554 6.4212284 -7.449848 0.3824682 -1.1702676 5.2984915 11.059032 5.6270623 1.8193021 -2.8729918 -1.5052261 8.791978 -11.393489 7.8039103 7.4405518 -6.0291896 4.9613647 5.306254 1.3548689 -13.916546 1.9261152 15.034705 5.023558 -2.5891612 -0.9182355 10.888007 9.85525 -6.9834423 -3.0179877 -2.291105 9.48924 11.465755 -14.785016 -1.4903765 0.7605514 -11.945524 2.5384893 4.762035 -3.914157 -21.102829 7.0516133 -0.4744062 0.122207806 7.9658537 6.2367306 2.1122847 -9.540168 -7.5657673 4.219935 -0.08243883 -9.451086 4.862236 -2.923811 12.772095 8.096505 -4.3083286 -4.9180794 -2.6757653 6.846447 5.7554708 -0.617184 -1.9020172 -3.2020502 8.636752 5.2043934 -5.0042815 1.9716711 6.1905627 -2.4679198 -12.759224 -4.3245482 6.892591 -2.4746113 -9.21806 2.965222 1.8822801 3.2099302 4.8733463 5.735819 2.7200153 -1.8660116 -7.0722303 0.98321325 7.8704257 -2.9234498 0.1406819 0.85277146 1.9004962 -10.129622 4.56295 5.438061 -1.3631146 -2.037115 0.37334445 -4.862547 7.037441 1.5234563 -1.4956086 7.613784 -0.1769672 -4.876259 3.859086 1.4375788 0.032757774 1.9134018 2.6144238 -3.329786 2.7308848 -3.639825 -5.7164555 2.521469 -10.914285 -0.39658257 3.2717712 -0.98611325 -0.05457431 -1.5441233 6.1288147 7.459379 3.5858288 -4.744694 -0.86507654 -0.06730549 -2.0211012 -1.3805262 -2.041182 -7.778384 0.42333797 -4.7295175 -5.203656 -3.5299597 2.1024926 -0.64150095 0.17224179 -1.114934 -2.6990917 2.2064853 2.5798569 9.394645 1.3502557 3.6714957 -2.7482615 -1.6047188 5.370552 -9.344021 0.48198482 -3.5763144 -1.6592946 -8.667387 -6.167255 0.95421207 -9.046691 4.055369 3.2562525 2.7823107 3.8947306 3.9910605 1.0178174 -3.5811195 0.5673685 12.61968 7.8832893 -2.4543326 3.6730847 7.0009704 3.0711956 -1.9749104 -17.258585 -2.5878057 -8.350089 6.5901604 7.571833 -7.9220657 0.7119739 -0.5968065 12.319491 3.6834743 3.8251724 1.6150124 9.636212 -0.68391544 -0.63633406 -8.632857 5.1700187 -2.638409 3.6950026 5.5609303	Exiguaflavanone A is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 6' and a lavandulyl group at position 8. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It derives from a (2S)-flavanone.
42603598	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Magnesium-25 atom is the stable isotope of magnesium with relative atomic mass 24.985837, 10.0 atom percent natural abundance and nuclear spin 5/2.
16736529	0.18572709 8.212428 -3.753901 -4.279082 2.1767204 -2.9935305 -10.459832 4.7480326 1.7377019 1.9348973 8.283612 -11.346922 -0.09443575 15.47843 3.3555255 -2.9627087 3.3813457 -0.40594935 -14.76755 4.3710737 -4.8566613 -1.6166619 -4.290959 -4.0598536 -4.619791 0.10673362 -2.8324609 7.9489746 -0.41878298 -5.36952 3.557042 2.0940497 4.217662 6.6538267 4.888131 3.888185 1.6936483 3.9307158 3.647076 -5.3840227 -0.8186151 0.47314525 -2.0548856 -5.546117 -4.0539446 -2.2657995 6.783935 -4.3965816 3.7726855 3.582033 4.952986 -2.8007913 3.893069 6.2444916 1.3642117 0.21347234 -1.3049002 -6.0841055 -5.945171 -3.8768744 -1.7659366 -2.4095848 1.4231396 3.4578059 -3.5505412 -2.4076495 -0.3416089 3.6893697 -1.148165 4.98673 0.50970674 -0.28175303 -5.610377 -3.361 -3.0859945 1.5316008 -4.489073 7.3759656 8.5084915 7.509393 -0.4618542 -3.9868474 3.1691372 3.9247043 -2.0226054 1.0662154 1.2951239 0.28946266 7.719919 -6.914351 -5.0409813 -3.9810462 2.4790943 -1.6519858 -0.17406584 3.007746 0.023541048 1.8930069 -1.8224983 1.5320679 -0.63315266 -5.7262864 -5.946045 -0.35090175 2.6564634 -0.10451475 3.891033 -2.1670885 0.6544147 4.517829 -4.0669923 -1.5586985 -5.7234206 -5.2357435 7.970874 -3.269526 4.5111165 2.7528832 4.8118563 5.856345 6.754913 -2.378411 -9.576089 -1.3196375 7.071247 -5.6228504 12.951537 1.3380482 -0.9175291 4.5559373 4.9373765 0.1642808 -10.1050625 5.0579314 11.509379 3.1860375 0.82510203 -1.125421 8.55192 9.377432 -1.4148334 -2.9785702 -2.0727277 5.243832 7.3004923 -7.586201 -4.4562025 7.479964 -10.190976 0.38767737 7.3568482 -0.66717196 -13.959989 1.1063716 -3.49391 -0.34221995 7.122672 3.9965334 2.8333232 -8.138816 -0.8476129 -1.2327242 -9.159739 -4.0100045 4.7956853 -8.057399 11.663568 6.5303764 -0.051049173 -0.23097338 -0.5783986 -4.1308055 8.969067 -4.2423825 3.6437457 -3.679156 2.1277153 -1.5187724 0.65592086 0.73753816 3.542767 -1.105313 0.7809077 -4.6557508 7.730423 -2.3503172 -5.299905 4.3004627 -0.07465965 -1.4852511 10.121483 -0.642622 -2.5503125 -2.9706285 -4.252826 -2.4862158 -5.586999 -7.3731723 1.0184427 -2.6047754 4.3985753 -5.5354276 2.466236 3.449901 -1.1193689 3.5362966 -0.1361954 -3.9837267 8.554413 2.8700347 -1.731818 8.357816 5.2666936 8.622832 3.0723171 4.896377 2.2045763 7.009798 -2.2594328 -1.1599424 2.5229132 -16.33172 -6.71066 -0.41438025 -7.983899 -2.4744139 7.180643 -9.181281 3.4149356 -6.331893 -0.46779743 8.373469 -0.18618998 -4.483665 0.18945214 2.92906 2.597513 0.57016706 3.5354927 1.6781695 1.7134403 -7.7891583 -4.265032 -0.52088994 0.39104268 -0.9188776 5.2102556 0.74371344 -2.2480452 -0.77136636 2.0735688 3.673528 7.5292454 -1.679653 -3.4107502 1.0128995 1.6526307 -7.0713215 0.7799173 -7.1683145 -1.1726521 -2.3920686 -5.304472 6.531971 -4.328288 0.5563896 -2.9847884 1.2648696 -1.4285842 4.502346 1.8907564 0.7027999 3.6787462 4.652716 10.801705 -7.0197544 5.9689436 1.4079329 -0.7394253 -0.88112026 -3.807773 -5.845079 -2.6660895 4.586521 3.3247535 -3.18354 3.0343068 -1.3534706 0.5234873 -5.2106657 1.7173431 2.0124824 4.7443714 -6.3921757 1.3479923 -3.9739325 0.46075338 4.42295 -3.8694603 1.0905452	BIIB021 is a member of the class of 2-aminopurines that is 2-aminopurine which is substituted by a chlorine at position 6 and by a (4-methoxy-3,5-dimethylpyridin-2-yl)methyl group at position 9. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of pyridines, a member of 2-aminopurines, an organochlorine compound and an aromatic ether.
5321164	-3.282157 6.626472 0.31690758 -3.1502469 1.0342214 -15.604212 -3.3188853 1.9005799 4.4593983 1.5517709 7.6009874 -10.413246 -1.8798723 14.231931 9.030175 -0.53168577 6.364958 -1.5880023 -21.13862 8.63265 -4.8225894 -11.808067 -3.0952592 -7.7901616 -1.9563947 0.3569972 0.13670194 10.539464 -1.5352769 -5.4193907 0.7736871 -1.9413192 5.7971134 6.9211855 8.123927 3.610123 -1.2455215 6.421451 2.2262628 -2.9231257 -6.748653 1.706387 -1.0065625 -6.743183 1.0896375 -1.8602531 7.2066746 -0.68837273 1.9660871 13.769853 8.513668 -0.9661106 6.5006866 3.9512813 3.938337 2.0986228 -9.461846 0.42204848 -2.5877657 -1.9671844 -1.8883075 -3.8205776 -2.9786704 3.1067803 -2.6418822 -1.6812748 2.8826892 3.4458902 -3.4871712 0.2021995 4.9727507 0.62814146 -3.3975027 2.3065274 -2.1936963 -7.4847593 -13.625648 14.901438 8.266062 8.169251 -0.17298505 -7.382087 -1.447209 0.906576 2.2881262 -1.8395032 2.9240186 -3.215951 12.173094 -5.9199624 -1.6444888 -6.3972225 -0.27625543 0.61327493 1.0388473 -0.4912877 5.5012054 2.7267556 -6.108005 -0.7508637 4.7731524 -7.767846 -13.376959 -1.5648345 8.858646 3.4519465 -0.33613434 -2.6260912 3.6877713 0.056197733 -6.4821596 -0.14836377 -0.6721897 -2.9229605 12.720345 -6.9172087 -1.2487499 -0.3637045 7.0144825 10.114208 8.809272 0.7563861 -10.684271 -3.5117562 10.8656 -15.500729 11.083024 8.038371 -9.277733 5.1500664 1.5526384 1.1092136 -12.674619 3.2733333 18.944918 9.003883 1.0692643 -6.335967 9.541943 13.143158 -6.5659304 -0.3767605 0.7950258 5.3156114 18.510342 -8.924967 -6.272737 6.806517 -11.310723 1.8184772 12.682336 -2.2241802 -19.505438 4.4279237 -3.3199515 5.102372 12.564221 4.191178 5.927555 -9.152379 -8.072599 2.1854126 -4.1626163 -3.4601612 10.884693 -3.2836494 21.853779 7.232691 -4.9411993 -5.1228905 1.6700156 6.1417446 9.444602 -4.672391 0.19865824 -0.4109187 8.723948 3.68019 -3.845807 5.3600492 -1.7056141 -1.5902002 -13.495903 -5.4402523 3.1934965 -4.940093 -5.609278 -0.4829679 -0.06725312 -0.035606563 7.9145083 2.0916212 2.166559 3.5196176 -6.7334137 3.195765 6.0614896 -2.639646 -0.15345085 -0.49067837 2.763479 -9.207388 4.992011 7.5242815 1.8415507 -1.157342 -3.5607543 -4.217053 4.91579 3.671933 0.37443033 6.5076084 -1.7378329 -2.8324823 2.027127 3.1842644 -1.1452777 4.2679443 2.0202081 -6.3410387 2.25084 -8.26698 -5.2798166 2.5779028 -7.5167923 -6.2577825 1.8661952 -3.5454085 4.5034375 -3.9219124 5.481289 9.614153 6.2148843 -1.8453721 -5.336544 -1.3408984 1.772658 0.7415496 -5.804086 -6.195486 -1.4976944 -8.201293 -6.2646446 -0.60306275 5.30395 -0.39588416 2.8032074 -3.189417 -3.2004137 0.7088728 3.642463 9.274312 0.22398731 3.7490768 0.1583765 3.2105427 3.1936274 -11.441025 -3.1682677 -4.850046 -2.886107 -9.340548 -4.6197705 2.0882723 -7.18332 -0.87066 4.7292895 2.787829 4.631547 3.5702617 3.4192016 -2.944596 0.50918245 11.442205 13.309251 4.6756716 4.479373 3.7354596 5.2476215 0.59566295 -9.91154 -8.251698 -4.9686685 6.4455304 10.483173 -8.869902 -0.1286579 -2.542817 12.952938 4.2655973 0.449496 -0.30747092 13.325183 -1.455401 5.5085554 -9.351673 3.5440292 -3.4890041 5.8634586 6.112167	Aureusidin 6-O-beta-glucoside is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of aureusidin via a glycosidic linkage. It is a beta-D-glucoside and a hydroxyaurone. It derives from an aureusidin.
25164000	0.9761768 2.9296224 -2.458489 0.32458317 -1.8461213 -0.7484977 -0.7021102 0.9142834 0.11845586 1.4596595 0.78381217 -1.0251156 0.5548406 2.6488566 0.3201322 -0.8508207 1.5578294 0.23449963 -1.7146662 2.4504795 -1.9472301 -0.53853434 -2.4728603 -0.6087363 -1.6926695 0.09797947 -0.7872723 2.2451022 -0.20685966 -2.2901254 -0.6765931 -0.2761848 1.2485892 1.9766153 1.7170533 -0.38734046 0.64989173 -0.4931994 -0.1336408 -0.50072134 -1.065721 0.9315692 2.5995228 0.022447579 -0.9900925 -0.5002846 2.355675 -1.8731477 -1.1835518 -1.1286714 2.3678017 -1.1383667 1.0966197 0.44726956 -0.53820896 0.8908167 -0.56943506 -1.8897196 -0.9294817 -0.59361976 0.65271366 -0.267474 -0.94679713 1.713103 -1.3417001 0.74220157 -0.1931318 1.1707697 -0.54525685 -0.053547043 -0.46243578 1.5175767 0.033547416 -0.6675608 0.40453526 -1.5229787 -1.6533289 2.2106574 1.8333788 1.810494 -0.31564075 -1.5472252 1.0003624 2.2840524 -0.00021675788 -0.94138205 0.6902615 -1.1195961 3.542361 -3.0895836 -0.49211 -1.5544959 -0.21940205 0.3255372 -1.709065 1.0386342 0.15574808 -1.4638009 -1.2494717 -0.15272748 -0.17544451 -2.23644 -1.8009796 0.3097385 2.2154722 -0.05988437 0.5285317 -1.6671935 -1.8276272 2.5045938 -0.335869 -0.18224299 -0.3070603 -0.5431845 1.5501066 -0.045698047 0.4098169 -0.31978947 1.7509024 1.4901776 -0.3054551 -0.7735127 -1.7265856 0.16657129 1.592702 -2.419881 2.8604672 1.6578519 0.21704136 1.6946273 1.7307982 -0.5568085 -2.911687 1.0054626 3.200395 0.21931097 2.011025 0.37094146 0.37173146 2.187543 0.2620463 1.3782935 0.6318277 1.1600906 2.3967464 -0.19161566 -2.28412 3.171207 -0.45136774 0.27333367 2.1324964 -1.3489611 -2.0503488 0.10106435 -1.0197558 -0.395262 1.62486 1.1048418 0.15252215 -2.031915 -0.9811769 -0.17525169 -3.8077204 0.22276565 -0.67261875 -3.0421472 4.45276 1.3058856 -1.7194703 -0.5583979 -0.5157357 -0.61066 2.0732663 0.27296138 1.1180191 -0.66972274 0.22370714 0.96422875 -0.16602647 1.9680684 0.8523165 0.4908483 -1.583678 -1.2183347 0.53831977 -0.54592973 -1.5721638 1.299813 -0.5778096 -0.042827576 2.8704016 0.7640188 1.3787885 -0.54443556 -0.45908847 0.7871672 1.4643346 -0.44637868 0.44138658 0.65722233 1.6482539 -2.450352 1.2432187 1.4083048 1.5845873 1.3280725 0.4617806 -2.55309 0.60475063 1.3890469 1.0505428 1.2086256 1.3754832 0.9854806 1.6687949 1.050728 -0.5992895 0.49136776 -0.61670446 0.1376023 2.613069 -3.335747 -0.2749424 -0.99867797 -2.1896057 -0.85314554 0.23227483 -1.7143756 -0.41196966 -0.8522668 1.6126536 1.9682069 2.1725113 -0.09717882 -0.12265427 -0.012088619 -0.83016187 1.1650443 0.53155655 -0.6938308 -0.16816875 -4.310532 -2.531644 0.57019395 -1.2822821 -0.87617946 1.7323544 0.17597844 -1.6683729 -1.263333 1.6047572 1.982928 2.0527077 0.48750722 -0.24913865 1.3282748 1.4046168 -1.3430457 -0.5834808 -1.7262226 -0.90985715 -0.07892282 -2.7199109 0.5084703 -2.0167334 -1.8292176 -0.00025414675 -0.47213224 1.265769 0.9868139 -0.43205047 0.1948815 -0.032277968 2.1909854 2.1697323 -1.8466374 1.0732127 0.46857083 -1.1374539 -1.9176146 -1.810094 -1.3746352 -1.5840554 1.536344 1.6408014 -1.9502709 -1.8139553 0.6838006 0.5641077 0.96351427 -0.02979146 -0.5912447 2.660648 -1.2588822 1.2392515 -2.0422215 1.0974425 -0.5553737 -0.082971014 0.37471384	Penem is an organic heterobicyclic compound that consists of (5R)-4-thia-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of penems. It derives from a penam.
80307	-0.53301895 1.3911368 -0.022266634 -1.747968 -0.6396085 -1.7228867 -0.6957062 0.0900622 -0.7962315 0.38423017 1.0335143 -2.6358654 -0.6861783 0.38652614 -0.8559801 -0.44903317 -0.6359661 -0.99986887 -3.3477998 1.5397168 -1.5572509 -1.2184057 -1.2196978 -1.1848006 -0.5624373 0.32900205 -0.25321668 1.006721 -0.30206084 -1.4708285 0.91350234 -0.9262318 -0.56593084 1.0669808 2.2923803 0.73570174 -1.3151573 1.2099274 -0.27315235 0.4709258 -0.372143 -0.3847591 -0.782364 -0.8690932 -1.6261367 -0.042722717 -0.13635159 1.0039374 -0.1559346 2.037461 0.87301075 0.16937822 0.12842646 0.17627792 0.1337558 -0.28729331 1.0168984 0.015605575 -0.58556885 -1.6399984 -0.88116795 -1.7516074 2.2586236 2.4635015 -1.1362911 0.7014399 1.3961222 1.113908 -1.040202 0.39024246 -0.41004705 1.519116 -1.55033 -0.6657512 -1.0297503 -0.31222886 -0.7232461 1.3937769 0.13703416 1.6384459 -1.3977623 -0.019595087 -0.44523427 1.1904135 0.97284347 -0.7184054 1.177192 0.69524384 2.607427 -0.33300185 -0.8960278 -0.67278326 -0.70042247 0.24921036 0.11852732 1.3598335 -0.11344729 1.0728984 -0.58219796 0.41149044 1.3005828 0.1604755 -0.47747654 -0.49160302 -0.22101253 -0.71104765 -0.18198417 1.1539212 -0.30097944 -0.05505226 -0.6425005 -1.2793946 -1.448715 -0.45125198 1.180724 -0.79888994 0.24623102 0.9341725 0.52638197 1.4397433 0.53492874 0.492358 -2.0123973 0.670622 -0.29956448 -1.2262661 1.7433105 1.9530678 -0.2695305 -0.14898723 2.0536902 0.02358739 -1.1199107 1.111977 1.3948604 -0.11838733 -0.620994 0.5640781 3.2145584 -0.07611287 -1.2013282 0.06769926 0.1188972 0.7427768 2.6283941 -2.664983 -0.9221361 2.0769212 -1.6755137 0.64031327 0.7989792 -0.22671749 -2.2026694 0.9898217 -0.13051105 0.46158937 1.3238798 1.6949034 1.510501 -0.8956471 -0.774317 -0.35113314 -0.7575649 -1.3159878 0.4936223 -0.68412805 2.7412171 0.6418625 -0.068023056 0.52122486 -0.23505208 1.4823948 0.64153576 -0.12749884 -0.8339837 -0.68856394 2.7763832 1.8628109 -1.968425 -2.5126164 0.14714804 -0.57587934 -1.1575569 -0.112969324 1.6890095 0.50290227 0.37246302 0.25099462 1.1173103 1.1448383 1.5589132 1.7706608 -0.1634644 -0.8546059 -0.15281278 0.2520935 0.48887542 0.81660104 0.58555555 -0.31050473 -0.241453 -0.30889124 1.0769795 1.0248969 0.7220223 -0.36434567 -0.082835466 -0.18435253 0.4133456 0.41171798 0.41746175 -0.20508286 -0.74441105 0.1541677 -0.67952156 1.0601737 -0.54481006 1.0458243 1.3435318 -0.28976023 -0.50413406 -0.26310316 -0.448823 1.3361436 -2.6902053 0.060466133 -1.1761837 0.36803776 -1.0921795 1.0288577 0.5650915 1.496698 -1.0454422 -0.8403599 0.7725322 0.012384124 1.1865504 0.1964783 -0.6193949 -0.56369793 -0.21165133 0.05385156 1.0154444 -0.16901195 1.2748331 0.06756325 -1.0067457 -0.44908467 -0.43850988 0.35988575 1.0848966 0.6089398 -0.039006524 0.31350577 0.45822653 -0.48287824 0.62387776 -1.6697056 0.07081084 0.77133715 -0.48608392 -0.86338794 0.15026829 0.35625112 1.433604 0.325553 1.3240713 0.5863559 1.0708978 -0.5091326 -0.5890785 -0.26249164 -0.2974401 -0.28526258 2.203451 0.79070973 0.65343493 -0.4450574 0.25999096 -0.55412906 -0.9810964 -0.59835404 -0.53981227 0.51491547 2.114254 -0.9953025 -0.14209178 0.636909 1.2092185 -0.059425954 1.7947721 -0.5216217 1.6819893 -1.7418914 -0.2906111 -2.7568758 -0.7398702 0.39183593 0.4236125 0.8001229	(S)-2-aminopropan-1-ol is an amino alcohol that is L-alanine in which the carboxy group has been reduced to the corresponding alcohol. It is an amino alcohol, a primary alcohol and a primary amino compound. It is a conjugate base of a (S)-2-aminopropan-1-ol(1+).
86290138	11.795371 24.718607 1.6367686 -9.333396 2.2298708 -32.179935 -8.3148365 13.682591 8.05537 21.622038 19.550865 -20.855743 -2.83516 19.499496 8.318975 -5.6566744 15.560279 -4.9551635 -39.481762 21.420729 -28.427626 -25.499525 -28.878216 -17.223335 -25.908314 9.584862 5.7137055 32.831413 -7.9811916 -19.555023 1.5294609 3.409787 1.0533785 21.541164 30.160515 7.078242 1.3724174 20.966352 -7.1410317 3.7435267 -17.161018 2.9179404 6.4962826 -7.1783705 -19.57835 -4.416131 11.013631 -1.2636375 -4.3042483 16.231676 25.012514 -5.0740523 16.799318 8.188685 20.886019 1.2981582 4.7062197 6.4492054 -8.736447 -12.841833 10.232991 -20.09302 8.592999 26.60331 -9.6239805 -3.037888 8.36255 6.683361 6.828615 0.8791534 -4.7630696 11.029411 -26.199425 7.7440004 3.6747212 -3.4896567 -20.329744 17.818087 8.856701 10.882401 -11.410277 -9.611151 -1.8409466 17.012756 5.211454 -11.27171 17.717655 1.9096044 29.04566 -15.174388 -0.36516094 -4.676425 3.1909215 6.233503 -8.515082 5.8661647 11.533157 -1.1327077 0.55483645 1.8502939 10.05868 0.02212806 -20.081251 -0.88613236 5.49652 0.90899926 -8.007425 -6.79687 -0.038884968 29.053509 -26.414839 -3.0576115 -6.773064 -1.8779726 19.897259 -9.706492 -3.4558535 1.8642364 18.862837 21.151695 20.134335 2.9024773 -28.57927 -2.1238415 17.733637 -30.650724 38.114418 19.444227 -10.083602 27.073084 18.047447 3.3855567 -26.951618 20.559788 33.88525 2.0796976 12.608834 4.7940607 34.738995 22.210052 -8.542404 -4.0647044 5.821668 21.303371 26.66706 -27.559742 -12.361694 29.741505 -27.985268 5.0680804 11.834768 -3.6573405 -29.080997 7.2702994 -1.9311509 2.1432743 25.190563 24.571497 28.487343 -14.654062 -19.642714 2.6949577 -28.442087 -14.596074 -4.6970005 -13.753449 37.484753 12.148531 -19.614363 -5.662652 4.275347 15.319906 12.779166 -3.8591552 -1.6515013 -10.429039 23.638147 19.686546 -5.7636228 -3.1597557 -0.7940328 4.6016054 -13.108762 -2.0315287 21.267368 2.675627 -2.3708692 -4.6642923 6.273299 2.9668732 22.56092 18.461308 8.887329 -12.258072 -2.771229 9.603671 9.761051 -3.0629933 -0.21159296 1.3774042 -3.3245943 -10.261671 19.912422 23.596455 7.3395543 9.135231 5.8711987 -4.07459 13.898719 19.050404 5.275597 1.4166635 -6.8692064 -1.5748575 1.925095 16.470411 -4.2243986 5.1295004 10.885372 -1.3742288 1.4554474 -15.702836 -11.434823 8.581442 -15.381709 -18.175182 -10.732283 3.747473 0.70652956 5.6161137 -0.7281462 11.071995 -2.222063 -6.279179 3.1496859 5.0778127 21.101524 -2.7776082 -2.7942352 -13.669845 -0.63066375 -0.74971324 -4.503614 -3.0941963 6.625482 -2.0839117 -0.59773046 -4.557567 -6.003524 -7.7978754 17.051382 9.565508 3.2164729 4.560614 -3.2929127 16.313456 9.495028 -24.085323 -3.6772585 2.3578525 -9.834666 -5.979716 -9.495376 -1.7038342 1.1897006 -7.0351515 11.212336 0.64653003 13.652014 -7.908031 -1.6458225 3.097448 7.221512 4.0256143 30.475908 2.502683 -4.008816 -15.034092 -1.9173851 -5.363853 -7.430105 -9.366888 -6.605698 2.4684515 13.854669 -18.635256 -12.543616 -7.828884 18.670864 -1.4277439 16.502611 -5.0407834 26.735172 -7.5357656 -3.4528797 -29.122538 -1.8517377 4.7645555 8.269067 11.364064	(25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA is a cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (25S)-3beta-hydroxy-5-cholesten-26-oic acid. It derives from a (25S)-cholestenoic acid. It is a conjugate acid of a (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA(4-).
16954	-0.055390492 5.214645 -5.527986 -2.67887 1.8496675 -3.6266444 -5.4624453 3.201497 -6.769644 3.9943607 5.7914996 -7.1096883 2.2601411 10.877102 6.5922723 -3.509013 1.6983051 -0.3025169 -8.629192 3.9784236 -3.1544528 -2.5724397 0.38817918 -4.178429 0.712999 0.7355192 -2.3622472 4.8163767 -0.5432912 -8.192005 0.41575503 1.1297674 1.4900627 5.410385 2.3428957 4.0241966 -0.36146125 2.813819 0.46660382 -1.7210261 -1.5422856 2.628733 3.5736542 -4.406519 -1.0069845 0.60721064 8.672367 -6.0389166 0.04697597 0.88736206 5.5413146 -2.9542282 4.2758102 2.3455145 -1.7727784 0.22373444 -2.87536 -5.486883 -4.578028 -0.7007913 -1.0289637 0.22947255 -0.66646326 2.8274834 -4.2406006 3.692001 -1.8468244 -0.32809538 -4.107062 0.45231068 0.636078 0.6416775 -2.4387703 -0.6235678 -2.3039746 -1.2525238 -4.5315437 5.154772 8.117329 5.9251924 2.9469635 -2.898409 1.0267392 0.8391221 -0.0102759 1.1532938 1.7856452 -1.6373384 6.177888 -2.4931095 -3.0850663 -6.3005586 -1.0976272 -0.5997671 1.5434443 2.7584538 0.87035966 -0.14314725 -3.655311 0.7534194 -3.1353953 -8.405871 -3.1329641 -0.25158226 2.6383126 2.1942835 0.20913748 -5.378073 1.2908406 1.7905117 -5.7608113 -0.7045573 -6.573071 -6.247634 4.9425845 -1.4059448 4.331364 2.4141147 -1.992665 7.055127 3.4087224 -2.9171104 -2.0956361 0.5818795 7.1171784 -8.767252 6.0950384 5.2253284 0.33092636 2.7558908 5.7083497 -0.36093837 -8.820742 1.570674 5.90498 2.7774 -1.5215677 -5.7372293 0.66012895 3.8858805 -3.5428848 1.894769 0.1691094 1.0444987 8.363962 -4.210114 -1.0472991 1.4912733 -5.7677126 1.0879465 7.9477787 -6.7968884 -10.773781 2.964475 -3.3078911 -3.8398435 0.8408462 -0.55478454 0.98490536 -8.859388 1.7043648 -0.094010174 -6.187836 -0.56581485 5.637044 -2.221394 9.02901 6.508537 -0.64280504 -0.56675565 1.6697209 0.36399624 6.0936875 2.3475487 4.092204 -3.2640111 4.582473 0.2738131 -6.3869214 1.2284672 6.705047 0.05310844 -5.6321173 -3.9747412 2.6790698 -0.99877703 -8.5963955 4.592495 -3.4066281 -1.1990557 9.610847 -1.1538279 0.024559915 -0.4543983 -2.4902 -4.872959 1.6116846 -1.2912003 -1.2503345 0.2964064 5.03114 -9.255216 0.7984654 -0.2300612 1.4444053 2.2660842 0.5350351 -3.1285057 6.112232 2.1007502 -2.1506572 9.17022 4.5302334 3.4447372 5.9391317 3.079748 -0.5348327 5.857545 -1.7434746 -2.932609 2.3231404 -9.725198 -6.3955255 -4.217512 -4.8769765 -0.21042122 7.0148754 -4.080649 3.1453643 -3.914847 4.0887036 9.15977 2.337684 -3.153853 -1.3710408 0.75207055 -5.8115325 -0.114206396 1.4327033 -1.2115684 0.48513374 -6.1966305 -3.681123 0.9341301 -4.17218 -0.8783072 5.3230195 0.795162 -4.9702463 2.863004 0.53689706 5.480617 5.9149556 0.8470644 -2.474207 0.30189878 3.5115373 -0.95790607 0.20131853 -9.3280325 0.17195068 -1.3515265 -6.610929 4.7954063 -5.644725 1.3372912 -1.124488 1.5702112 0.6893641 7.4011316 0.9989076 -1.1881751 1.8202292 8.315472 7.4929223 -6.7930727 3.1994023 8.325785 1.9038268 -2.219882 -6.6919684 -6.0924006 -2.7944472 8.550368 1.3549787 -1.6603706 5.779399 -0.7178498 3.0005143 1.1160846 1.3019298 1.5465844 5.231257 -2.6970742 2.2532008 -5.555066 1.4694171 4.655763 1.7346286 1.1155784	Thioflavin T cation is a benzothiazolium ion obtained by methylation of the thiazole nitrogen of 2-[4-(dimethylamino)phenyl]-6-methyl-1,3-benzothiazole; the cationic component of thioflavin T.
40425339	-2.153087 2.871351 -0.101779744 -5.857151 -0.36361685 -7.9909735 -1.4423707 1.8454614 -2.1557536 1.9811561 5.415343 -4.4613748 2.0245247 0.4314413 2.0968378 -2.8363388 0.61173797 -1.3299731 -6.5859537 3.6850295 -4.6545105 -5.878929 -3.241804 -6.2525387 0.25448808 0.38255903 3.7247944 5.1978083 -2.4819562 -6.458683 -1.2050855 -3.5679166 1.9480236 4.9666944 1.4240997 4.8939476 -0.5454021 3.327458 2.9357915 4.533503 -1.3491853 1.3664603 1.1788576 -0.9188968 -3.4967275 -0.47013876 4.212995 -0.37530798 -2.367983 6.2886534 7.381011 0.27944613 3.0476727 5.0066853 3.9585714 -0.6772084 0.6757859 0.1621593 -1.9669216 -1.01664 0.18858944 -1.820296 2.0643575 1.9928324 -5.3085575 3.9054792 3.1875901 1.2599893 -1.6092547 1.8105055 3.398 2.8254058 -6.1104794 -0.29155737 -4.9566655 -1.0455749 -6.6728477 0.24397285 2.7866006 4.2785077 -4.9323807 -4.119225 -2.4390075 2.6718204 2.9498885 -3.163734 -0.6764505 1.3764802 4.229081 0.14954363 -2.1113732 -0.8411444 -1.1894574 5.2421827 -0.50198364 0.8979294 3.3218834 -1.5612656 -5.4196978 0.038781643 1.9605175 -1.469284 -5.128193 -2.6805396 0.29988724 -2.0052335 -2.930482 -2.6768155 0.32212812 4.519786 -5.340488 -3.2485569 -4.679853 0.305714 2.7784898 -3.7760842 2.4503963 2.3819652 2.4638412 6.0379686 2.1230922 -1.2683544 -2.3625238 -2.4141774 6.0908546 -5.599459 8.999024 7.6140366 -2.20704 2.6225197 5.364525 2.6125588 -8.347764 5.5248637 5.9028344 1.3633227 -3.069391 -2.700483 9.59887 4.7708488 -1.0664979 -2.2519662 0.6817618 5.9296727 9.538013 -8.705117 -1.651105 4.167636 -5.461634 0.21080244 3.3554592 -1.3544964 -8.290835 2.3677616 -0.12257466 -1.5449889 4.5267944 1.6218615 3.8120956 -4.816528 -7.4129715 0.6170457 -3.798584 -4.677872 3.71828 -6.0354424 8.9757805 5.192184 -5.525104 -0.9163482 -0.7644087 2.2930944 4.08413 0.50957376 1.7529659 -3.382477 8.874177 6.2775803 -5.422116 -3.9894645 5.700116 -1.3264883 -5.12325 2.0559733 2.5693436 1.1602117 -6.165265 2.0971582 0.6970929 2.7271805 7.303384 2.473227 1.753395 -3.087183 -4.5157566 0.082930654 2.4058087 0.652826 1.794112 -2.3686476 -2.7652545 -6.400332 1.5027821 4.3546376 -2.288167 -0.59596556 3.149042 -0.053614363 4.353543 2.5836573 -1.4126761 3.4855127 0.628707 0.51702094 4.263717 3.2890563 -5.560984 0.94788903 1.3194313 0.66565216 2.2522614 0.48509791 -6.4113216 1.2435625 -7.1454535 1.2940133 3.0720782 -0.17394036 -2.721665 0.8873173 0.76006377 5.713579 -3.3533688 -4.0437236 0.5565895 2.4011998 0.44938713 -0.42047834 -1.0341988 -1.085715 4.2127986 -0.5136061 -1.5890348 -2.6949298 0.99383324 -2.991083 2.8737133 -0.39774182 -3.8450105 2.6196263 4.5389447 5.3949046 2.2467902 2.056685 -4.221282 -0.49380094 5.549808 -3.9306533 1.8183922 -3.4524155 1.3155417 -5.2683353 -3.3540025 0.9683998 -3.0501442 1.2578336 2.1423497 4.0966873 5.8725524 -0.64558095 0.3887449 -0.3683714 4.2658696 9.581572 7.3294516 -2.6891346 2.3002782 3.2151628 0.64364105 0.035574153 -7.128776 -1.9268911 -1.4590712 3.6731398 5.836149 -1.8913978 2.2139277 0.23886429 5.125591 -0.47900975 8.964948 -0.23495457 5.775509 -3.286567 0.32055324 -6.0407906 0.45883763 0.11676433 4.847971 1.3627987	S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate is an S-substituted N-acetyl-L-cysteine that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine.
251590	4.279889 6.1430264 -1.1031972 -2.7615507 -2.3564403 -4.500044 -6.2200627 1.3024629 0.31608894 6.563352 6.6157775 -4.933862 -0.35291952 11.333345 3.0088692 1.8563961 9.159157 -1.4578013 -10.273405 6.2171254 -5.7869415 -5.690231 -6.14456 -4.702428 -6.2791944 1.867697 0.4010147 13.027897 -0.9511034 -3.5425184 1.6164246 0.8869274 1.1900897 5.104354 8.294356 -0.47655696 -0.3681282 5.8064923 -3.3278723 -1.562976 -6.688374 1.433315 6.5033174 -1.9672588 1.0600245 -4.007872 4.262288 -3.0640333 -2.1680648 6.0601926 5.298003 -4.3713293 5.514692 0.30484098 2.4390333 4.530418 -2.9842958 4.921354 -2.7808986 0.7516008 2.0360467 -2.8329 -4.3285356 9.222531 -1.1116507 -2.351012 1.178726 1.4284328 3.2536178 -3.4281883 -1.599745 3.6202426 -2.992912 1.4149107 2.6100812 -4.07145 -7.1373963 9.879635 6.116884 5.405214 -2.1694152 -2.9925697 -0.5586139 3.8681743 1.3388393 -4.992315 2.6899323 -3.373142 11.504063 -4.193167 1.7879623 -2.5399594 -2.1678612 1.9967629 -0.82715404 1.7310998 0.7092797 -0.89003104 -3.1038737 -1.6224477 2.0911157 -6.9282374 -8.768455 -0.7585545 5.68874 4.098214 -4.370714 -7.4163365 -2.3035963 6.658832 -5.6886497 -0.76278013 2.3446822 -0.8660154 6.629621 -6.5256634 -0.90376735 0.13593104 4.8989553 6.518403 3.4600446 1.5065601 -4.715568 -3.0940614 8.468237 -11.488568 7.605001 4.578357 -5.003696 4.8533363 2.0040693 -0.18672886 -10.044693 3.0309145 9.289855 4.0895762 3.3075042 0.02718947 5.8298335 7.1352215 -5.959499 0.53724056 1.480418 3.6608896 5.1492305 -5.155464 -4.7127094 5.162683 -7.092509 3.304955 1.2893455 -0.8193361 -8.394254 1.9239008 2.942424 -0.50573087 6.6795816 4.6841607 6.763898 -5.732324 -7.1550097 1.3147937 -6.0662656 -2.7434905 -4.0637975 -1.9701011 9.292509 4.2358108 -4.2656016 -2.2324057 -0.35472363 1.9796307 2.244792 -1.9576489 -0.906829 -2.715166 2.4652054 4.210412 -2.8573995 4.214297 0.52740604 3.1402543 -6.8399434 -0.7294566 6.2803936 -1.818795 -2.9360018 -2.0252972 -0.035784394 1.1691284 6.937181 3.448276 2.5916321 -3.1526268 -0.5849719 2.3333795 4.8399024 -0.2117408 1.9974979 3.1999 3.7605004 -2.3614354 5.078521 4.623412 3.535104 2.3836446 -0.25099212 -1.870014 1.3609326 4.7263727 -1.115409 2.6810086 -2.8778162 -3.9495249 3.1349804 2.8340344 0.50019276 -2.3663003 0.52897227 -1.1674436 4.8291473 -5.465055 -5.061836 1.2613883 -3.8790157 -4.2767334 -0.9272959 -0.85639226 0.7243054 0.48140213 1.3732536 1.8385692 5.5343995 -1.7728729 -0.8366037 2.3406434 3.6903775 1.0842974 -2.0891213 -5.5816326 -3.1439018 -4.18037 -2.4714594 0.33487034 -2.2281055 -0.74551564 1.6120532 2.361335 -1.9353424 -1.8249892 1.3459326 4.2204847 0.73673606 1.7345617 0.14261958 3.9718223 5.1044183 -7.6906033 -0.5730598 -0.96868443 -4.9262114 -0.3207566 -4.1843147 -1.2809293 -7.4430513 -3.2914312 1.2350689 -1.4096754 4.1983294 1.8343269 -1.3338817 -1.8673066 -1.675943 6.1746297 9.979638 -1.3132441 0.97661746 0.9765859 -0.031870842 -4.0088515 -9.084696 -8.126556 -3.6925447 2.9962034 2.1061373 -7.7418365 -5.914216 -3.975863 9.027141 3.4356887 -0.14798361 -1.7578574 12.784898 1.2840474 0.33550438 -7.6355934 1.5426309 -2.5314062 1.7701927 6.112527	3-(allyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 3 is replaced by an allyloxy group. It is a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane.
5282362	-0.1347724 5.2622523 -1.1211265 -3.7678382 0.98486847 -8.168264 -6.3799543 3.083258 -5.9573193 3.25595 7.419328 -4.9629836 3.1664834 4.3674192 4.1243515 -2.175198 2.424623 1.1783551 -6.9156294 4.0831814 -3.5900128 -1.735904 0.798432 -6.753411 0.35346422 -1.269792 1.0856123 7.2077904 -2.4222188 -3.9623165 -2.0794184 -2.0587614 2.0829935 1.5454011 0.6750901 3.8082216 4.824985 1.2773062 0.4715901 1.0467395 -2.017935 2.5071325 2.0187657 -3.739904 -1.5641264 -1.9331148 6.0510054 -3.0821087 -1.9502846 1.5518707 6.670882 1.4421589 0.7972305 1.6962384 -2.7004251 -1.2446096 -4.2136364 -3.8913965 -2.4495194 0.5160537 -0.72260493 0.6589674 -0.45771676 0.86607754 -0.9937968 2.884766 -1.2873969 -0.5054151 -0.34549153 0.561738 1.2331817 2.397182 -2.4403386 1.3851745 -2.404633 -2.4370468 -5.4361115 5.353206 4.8156104 6.256833 2.2316911 -3.0416825 1.012696 -0.17506897 -2.1107547 -2.0939548 -0.47256932 -3.3128471 5.464794 -1.2817824 -0.54467124 -6.2293334 0.80449754 1.7501161 0.45114452 -0.65786654 0.25138748 -0.98574287 -7.9294844 -0.427176 -1.3634957 -2.8833551 -3.8435338 -2.2087824 2.5226972 1.8674632 0.012595624 -4.779559 2.3055725 -0.14842185 -1.1044791 -4.081432 -4.804197 -3.2703445 5.236209 -3.144691 3.4916832 2.8400824 0.3388456 4.900309 1.150804 -1.8710791 -2.0984712 -1.9001845 7.323154 -5.6577315 2.5137506 5.3980737 -0.10600121 0.6155337 3.6656494 0.09710347 -6.6808825 0.27014562 3.8201485 2.9107652 -2.9467945 -5.949716 0.63019556 4.284483 -0.41321707 1.2672642 0.22008581 3.1814055 8.378931 -7.1407666 -1.2847779 1.1649209 -4.4873204 1.0940908 7.348308 -5.1086297 -9.297333 2.3399467 -0.83339244 0.17636839 0.7946055 -0.61281216 1.4205561 -7.14061 -1.3019078 -0.3592975 -0.4179486 -2.4769557 5.5077496 -1.0477637 8.023722 4.132317 -3.0935304 -4.0524073 -0.9608664 0.4458567 4.9128227 0.74092954 2.3100226 -2.766019 4.2784634 -1.2004874 -5.43362 -0.07725081 7.426603 -1.2091879 -6.540611 -1.7875934 2.7028847 0.5472824 -7.331059 1.0031428 -2.983318 0.22512309 6.691631 -1.9080558 0.3431409 -1.8870486 -3.9863951 -0.45676255 6.3800373 -0.27777207 0.016971532 -0.15309381 0.5787497 -7.9644747 1.3158296 2.4332476 0.58240783 -0.41897732 1.6633077 -2.9112988 6.687838 1.6233636 -0.8330619 6.4073052 2.936878 -0.2507735 4.466422 0.7626346 -2.2107975 0.5986041 -0.31723022 -3.324727 2.2455635 -4.810258 -7.1535764 -2.4730952 -5.5742006 2.5305188 4.30991 -0.5894162 0.6412074 -1.4284393 2.7057812 8.600485 2.0100741 -2.0306363 -2.881325 -0.98371345 -3.7062538 -0.44201222 -0.4040683 -2.2979186 -0.62858474 -3.0188365 -2.0235336 0.090312496 -0.9191341 -1.557961 1.0536152 0.28143322 -4.402606 3.243208 1.6063361 6.3050523 2.0823064 -1.0037106 -3.714297 -0.6009404 3.8057709 -2.4352567 -0.23555508 -5.632634 -1.1052622 -3.2605195 -5.9301248 1.4086206 -6.126411 -0.52512765 -0.2821312 1.1053239 0.6987163 3.0431542 1.2560524 -2.3317304 1.1314337 6.9838786 5.43215 -2.8340764 2.619905 6.144912 0.4316705 0.09755279 -6.997218 -4.13727 -3.5820248 5.9188995 1.7546195 -1.7284015 4.728908 -0.668102 3.4285507 0.9768551 1.1466968 1.9539006 3.4571683 -1.1880709 1.3355024 -2.9814613 2.1934237 -0.1931138 1.5192459 4.1268253	4'-hydroxychalcone is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4'. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is a member of chalcones and a member of phenols.
441852	4.6784344 10.450959 -0.7506554 -3.0207696 -6.1757655 -13.596381 -7.376182 -2.5303 7.5382996 11.050963 9.081674 -8.696916 -7.307247 17.613436 5.7963934 2.0090814 16.68929 -4.606447 -20.236198 11.316666 -7.281402 -17.73628 -16.362545 0.7930517 -14.422114 1.52353 -0.77783346 18.361202 1.3359241 -8.610003 3.4305444 0.27283978 -1.086314 8.929666 20.0484 0.77537054 -2.8283777 10.801758 -5.8426566 -0.22944681 -12.65121 4.502725 14.654846 -0.6703856 0.19663969 -2.0222876 2.7233324 -1.5120498 -5.4963045 11.63719 10.537812 -8.017063 7.903913 -2.922915 6.885626 10.605428 -4.391451 12.363227 -4.0413327 -0.08520664 9.966743 -10.441225 -5.1959996 16.145721 -6.021254 -2.4054399 4.170638 6.251092 2.2611136 -7.023296 -5.6930075 1.7448863 -8.737378 1.921998 6.287133 -6.6916485 -7.268056 19.347828 4.945261 7.9459953 -8.267476 -5.9339585 0.08568877 10.975363 3.9122634 -10.8839445 8.368875 -5.6107903 17.474207 -7.1573315 4.228668 -1.8506562 -5.535052 1.8971012 -6.246097 5.220864 0.40272534 2.4083042 -5.3737607 -4.4137135 4.884311 -11.911831 -15.489872 -0.22129996 13.03999 7.2315354 -7.592719 -9.494672 -5.69163 9.923989 -13.129023 6.3004055 8.906868 -0.9610481 16.684912 -9.100195 -3.7313771 0.29503623 9.468968 9.931097 5.3529434 5.487911 -9.695373 -3.7324474 11.415244 -20.094517 15.735466 7.769799 -10.376164 10.554084 1.0336244 4.457704 -16.194538 7.560427 19.194677 6.437647 9.470506 0.25264105 14.238196 12.909407 -7.4067154 0.16310844 2.0843034 5.3720665 6.4535394 -6.6914163 -10.243155 10.957278 -8.5242605 -0.845296 -0.4464052 0.63675267 -10.680503 3.6477554 5.1413407 1.9683385 13.017583 6.3829055 11.9327545 -5.2688785 -11.9659195 3.5346556 -9.438993 -2.9072185 -9.7104025 -3.3111792 22.250174 3.9926116 -10.334826 -5.471513 3.0071201 8.660431 4.460183 -1.7644572 -4.5556583 -1.0501825 3.1316292 10.946826 -3.2155232 4.4958696 -10.539065 6.0134587 -15.382777 -1.2881013 5.22703 -1.8845701 -2.6509721 -0.92117953 3.2781332 0.24366584 10.553302 7.9130573 7.117471 -3.358813 3.9041529 4.425482 11.107614 -1.4300449 3.0176573 5.8955636 3.8404794 0.9875954 7.198076 13.823178 10.070695 7.3741217 4.0956955 -0.4215565 3.1102104 11.024904 2.8793828 -2.9077666 -9.050878 -10.616916 1.1815668 3.5223434 2.0091674 -4.351445 -1.52004 1.4474212 5.03847 -7.4258966 -3.4068272 1.6548424 1.6556876 -13.404281 -5.922943 1.3091376 3.967677 6.5360327 -1.8493683 -1.2247107 9.500514 -0.546441 0.9852269 4.5444727 4.1523027 0.72100973 -7.3461123 -13.205258 -8.810699 -4.773122 -8.597707 3.0886106 -2.8207543 -2.512984 -1.1591805 4.6522293 -5.204143 -7.7910814 5.4132695 2.2475162 -3.223663 7.219085 2.3182783 10.409487 4.6952043 -8.554603 1.062139 3.3025918 -11.546457 -0.62155586 -3.7898455 0.31763184 -5.9926653 -7.6776743 4.5773897 -0.92874825 8.568871 -1.1251426 0.39846092 -2.0384872 -6.669285 10.142381 14.623099 2.4002872 -3.8478703 -1.3618907 -1.1403916 -5.3596463 -14.057471 -6.6665826 -1.3337103 4.039334 3.483803 -12.391775 -15.785942 -2.9186783 14.986006 6.4496374 2.8750482 -4.85638 21.264887 1.6594641 -2.788961 -16.913597 0.8907554 -6.6980267 5.506023 8.879984	Convallatoxin is a cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. It has a role as a vasodilator agent and a metabolite. It is an alpha-L-rhamnoside, a 19-oxo steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a steroid lactone and a steroid aldehyde. It derives from a strophanthidin.
6436081	2.6840851 5.67628 2.1716266 -5.3245215 -0.36235344 -3.1953194 -4.6382756 1.2105532 -8.339992 6.213595 9.645473 -6.0280943 2.70832 1.020784 1.1458027 -3.0997806 2.6123443 5.372671 -8.959615 1.2814039 -1.5387366 -1.1248821 0.70568573 -8.589005 -3.9142435 5.553299 0.9475613 9.139302 -3.9433463 -4.6734314 0.98700273 -4.7295017 -3.1730773 3.5719688 10.871009 5.7464976 -2.0827177 9.478919 -1.0840235 4.6297827 0.78986984 -8.889763 -1.3824147 -1.179427 -7.084999 2.1706378 -0.64948964 2.2551029 -1.4515889 4.905582 6.385107 4.4716563 6.0513906 4.4623194 2.1406984 -5.811755 -0.89172614 0.5174448 0.47558796 -3.8459554 -0.7298729 -8.262302 -0.50149924 10.538639 4.4280243 0.29956558 0.6775364 -0.7160979 3.1608078 -7.469409 2.261445 -2.7730834 -2.7260377 2.481958 -0.7081382 2.3030572 -1.1855001 7.661193 2.9375436 0.6677364 -3.514733 0.9451978 1.8836743 8.210085 1.990352 0.3174519 0.13461041 -0.41191074 10.043166 -7.247713 2.3170712 3.5955386 7.2215466 -3.1447277 -1.2587311 -1.2388352 -0.6744887 1.4286773 2.7301736 5.104354 3.9428053 2.2383327 -4.738319 0.09461075 -7.0190854 5.544777 0.74892455 2.13136 4.358941 6.6962957 -4.409772 2.6852434 -8.778063 -4.476021 0.078332305 0.88536793 -5.775647 5.9821305 5.3592024 8.29898 11.86001 1.6478429 0.3255967 1.0339359 7.071772 -15.426431 7.4521966 10.789125 -3.2259388 8.384544 8.8158865 -7.4098954 -3.789498 2.5578988 6.747167 -3.0542989 4.3146343 0.74331087 10.218433 2.7951164 -4.404885 0.8453381 2.506483 3.6555138 7.902346 -12.475491 -4.211394 9.227656 -7.3639774 -0.2543976 0.46529764 -1.7737731 -7.714262 2.5433211 -3.4160967 2.2717123 1.1696844 7.932324 12.71262 -2.0569434 -8.511798 4.053624 -2.7660873 -4.837833 8.41805 2.150803 2.3135948 8.995467 -2.8143613 5.559403 1.4236891 6.633071 -0.6741717 2.5103152 -0.9312978 1.2828813 10.2746315 2.9336126 -7.468128 -6.0602083 -0.47785664 2.498495 -3.4897213 -0.06435411 6.1642857 2.0966349 -2.2046747 -1.0431116 4.017363 6.167143 1.0334471 9.622503 -0.64726746 -0.2271448 2.0709538 4.736327 3.921596 4.046923 5.3006854 2.877038 -1.0402163 0.9115998 2.5346475 0.98983055 3.14176 -5.684158 0.24387464 -3.8291478 1.393399 -1.9471624 -3.7295468 1.7645152 6.3365026 -8.71675 2.0734463 -2.8530202 -0.67863894 -4.516819 5.5061445 -4.3906255 -3.5957313 7.3175726 -4.929185 3.56308 -14.477732 3.555517 -6.765738 -1.5195438 -4.1991944 4.871916 3.1787994 1.1091676 -1.4359404 -4.149282 1.6238313 0.2763052 8.965228 -1.5527754 -6.206189 -3.3998284 -2.4172235 -2.452064 2.3332095 -2.198783 0.6738442 5.0536466 -0.525171 -0.54544455 -3.6366773 10.208311 7.0437107 0.651268 -0.8491997 1.9090413 4.080779 -4.9615297 7.2969704 -3.679372 -8.419857 -4.998856 2.803734 -4.255141 -3.507261 -3.6434927 3.1312804 0.93480814 5.269285 -4.383177 7.6193247 -1.8247788 -4.8558507 -2.8015463 -0.44786283 1.5794799 -1.2647035 11.532735 -1.2012925 0.17548856 7.7047935 -4.413549 -5.7149205 3.7377899 -3.0503862 0.6864157 7.110786 5.906573 1.125535 -3.2380123 6.0928016 7.272386 3.7240057 1.9058831 4.352362 -0.5766105 4.044659 -2.4247715 3.1188788 0.743165 1.1782237 2.402918	(9Z,12Z,15Z)-octadecatrien-1-ol is a long chain fatty primary alcohol that is octadecanol containing three double bonds located at positions 9, 12 and 15. It has a role as an antibacterial agent.
9832481	-3.9441266 7.350601 -7.7820387 -2.2276273 1.6603594 -16.273905 -8.859945 7.6183004 -0.5201972 3.6828105 9.132939 -13.738215 -3.559526 11.289942 9.936439 -5.5783467 4.9965305 0.2306261 -19.551245 8.256711 -9.923416 -8.411279 0.064207084 -9.631712 3.0898457 -1.660481 -2.1124058 8.7896185 -7.965346 -8.037346 -3.3956032 -0.33294693 5.9475727 10.722716 0.90817106 10.765084 -0.05648645 6.460414 1.4224696 -0.99763244 -3.5299487 3.7497325 1.9920492 -5.627763 -3.5495222 -0.30221525 13.171675 -6.42806 -3.572465 10.09363 8.086025 2.6945465 7.4487376 9.112732 -2.4844162 3.6588824 -10.216913 -5.661719 -5.5004287 -4.4433513 2.5879502 -2.5136223 -0.9693726 -0.5579765 -9.670931 3.9388757 3.074948 5.7700477 -2.831614 7.227469 7.205027 -2.0587192 -3.0590706 -1.286925 -5.0358057 -6.598176 -10.312608 12.843163 16.510168 16.210205 3.2987883 -9.54381 -0.5163398 3.693115 -0.11289942 -2.1066327 -4.518659 1.0713261 10.421172 -2.4845703 -1.7387017 -9.092363 -4.6583843 2.8411293 2.4435477 1.8620377 7.587529 -5.661557 -9.192792 2.633774 -6.686731 -6.1691866 -12.460771 -0.435407 7.808322 0.30659896 -1.7052814 -4.4483666 3.7668831 7.764995e-05 -11.999034 -0.96618235 -2.9910696 -4.693227 10.910067 -3.7381976 5.8095474 3.369418 1.2216762 16.293148 7.698657 -2.685731 -10.315477 -7.7023673 11.878581 -5.0280814 12.168323 5.639984 -4.041522 5.2078314 8.227842 1.8512919 -11.003876 6.8105373 12.5248 4.0925474 -0.10795573 -9.06246 6.1474357 11.936197 -6.456888 -3.9078832 -1.3289305 4.268704 17.808949 -7.663252 -7.337192 6.3531637 -9.65735 0.23960209 15.374677 -10.232811 -12.128612 0.6354153 -2.9989715 1.2098228 10.955845 -0.124556765 0.836936 -8.539191 -1.2298005 -2.1296318 -7.9714165 0.12777866 10.956276 -7.6860886 16.453304 5.1559935 -7.21658 -7.063526 3.6508117 0.5751083 12.646686 -2.9404206 2.624637 0.7364321 11.817325 4.5853934 -4.6541114 1.5833855 7.623559 0.42859706 -9.637363 -3.947394 5.2606 2.9664042 -8.4104185 5.156554 2.0660818 -0.27022266 12.291704 0.57592404 3.2238114 3.1935635 -10.017029 -5.9251776 7.8461905 -1.23263 -2.8350255 -4.5378776 -2.976561 -17.621685 4.7237277 8.138937 0.60362864 4.910436 1.9926509 -4.133362 10.816436 6.748455 -6.1547766 13.779972 1.4707732 4.3234572 9.970247 2.6163652 -1.6901442 3.9144788 -2.792762 -6.3310623 -1.3107934 -11.467492 -13.154891 -0.9650425 -8.373734 -3.7524788 8.892923 -1.5887669 7.08159 -4.7590284 4.5073614 18.339123 1.6042173 -1.622217 -4.0184717 0.7737704 0.59731317 1.4043415 -1.9024341 -3.27646 1.3715694 -10.578849 -8.743411 3.5820942 -2.6741512 -5.516422 12.412781 -1.414715 -7.359433 1.25357 4.8091235 9.597299 8.213689 0.5034265 -8.289599 -0.24313709 6.934578 -8.368776 3.3449414 -11.973184 1.175097 -8.049709 -4.656569 7.488839 -8.720466 -4.1882114 1.3866613 4.058599 1.0844655 8.322014 4.904899 -1.708276 1.823132 18.265186 18.114817 -4.283946 4.9993596 4.522998 2.9948585 -2.3125942 -12.995507 -10.122478 -3.6158032 11.869344 11.348823 -10.929524 7.9914374 -0.49578506 11.253576 0.7091224 8.349562 -4.6909747 12.212172 -5.9099817 1.2916626 -8.431255 3.081439 1.3495134 7.4364247 7.7351336	Alexa Fluor 555 is a fluorescent dye of absorption wavelength 555 nm and emission wavelength 565 nm, derived from a 3,6-diaminoxanthene-4,5-disulfate. It has a role as a fluorochrome.
53380618	6.590782 24.024708 -0.40075094 2.9551444 4.2188506 -26.717552 9.295563 12.696956 12.606742 7.5188427 9.459637 -6.916585 -7.311782 13.833914 2.921666 -1.0348701 8.041273 -1.3228424 -28.14292 21.211134 -15.58165 -17.323994 -19.91122 -3.1489456 -17.009916 2.1327505 -0.1968653 11.309814 -2.69183 -3.017524 -2.0711946 5.308278 4.2871933 9.300919 20.796234 2.7356076 4.9878464 12.313148 -3.011119 -6.317623 -13.099202 8.71813 -9.583698 -9.916666 -16.173212 2.6199934 6.1099515 -0.95035887 -1.9913281 5.7759366 18.570372 -4.180858 10.665531 6.648128 20.370129 -4.520085 -4.090901 2.858649 -15.3840885 -12.242347 7.5406923 -10.28249 11.154357 21.145905 -4.6689696 4.320066 1.1905042 1.5353456 8.71265 -0.13336647 1.1330805 9.2457695 -22.845316 11.12672 4.586687 1.619305 -21.407324 12.01466 1.2043254 4.243343 -3.247401 -8.984201 -3.6700635 -1.1318268 -4.7479587 -1.346054 17.50077 4.250528 14.058886 -6.1318517 -3.9539702 -3.3276787 5.294212 -0.7305823 -8.578452 -0.5788441 21.410051 -6.3975835 11.659997 -2.1520002 17.386013 9.733727 -17.182005 -5.759233 0.37896466 -4.991344 1.8997828 -0.22765556 9.658955 13.699685 -15.968046 -3.2912621 -1.9619178 2.8752184 14.726617 -4.201138 -3.9232326 -1.9922093 10.8013 5.834003 12.859735 4.3409085 -30.931458 3.0058177 5.5523734 -15.484142 20.596584 13.732181 -7.798433 15.282642 6.549446 7.8326755 -16.129831 17.233736 27.92979 0.22154897 20.001055 -2.1071036 20.113302 14.973218 -0.4706241 0.49813747 -2.1495652 8.477469 24.82651 -15.268026 -4.865349 24.82636 -18.263916 6.4765296 19.038631 4.583582 -23.270754 -1.7417458 -3.1373475 11.711748 24.495462 19.446527 21.404324 -8.2601 -11.589804 4.3240395 -24.324644 1.4124418 4.487283 -9.6063795 31.406912 3.3527286 -16.37217 -4.896132 14.327642 17.9289 13.054015 -5.4065456 -4.2299495 -4.0201287 22.543526 8.219986 8.592026 4.155499 -9.452542 0.54615545 -8.792749 -1.9838655 9.824431 0.12279232 9.16674 -8.265095 1.7366078 -6.609909 8.221863 13.543328 11.274218 -4.112727 -2.8586705 10.436574 8.74729 -2.8607178 -12.58108 -1.6401561 -11.129038 -7.3976684 16.38333 13.480863 12.424899 8.368012 -2.2310684 3.9191718 9.932929 19.53239 5.411936 -0.28145236 -7.5718536 1.1345534 -3.818205 4.494413 -4.2474585 8.682434 17.40382 -2.4306233 -13.168169 -8.5906315 -0.43909103 11.64666 -3.383126 -15.672526 -8.837841 4.102488 0.94827825 -1.8051673 0.9560328 9.901683 -3.2289987 4.223249 -7.0651894 -3.6692886 14.584779 -8.534963 -9.988865 -6.784552 0.41599053 3.4552164 0.3270422 -3.6883183 15.547118 -4.0889955 -8.34154 -7.811449 5.1376247 -5.90129 4.2387 0.9377922 -0.5624043 4.383042 3.8648453 9.703472 -4.704355 -19.28123 -4.1308756 8.046012 -7.614173 -4.7161875 0.6102737 -2.7385433 9.6469555 -6.6251035 8.179394 -2.8455138 2.139186 -7.5547447 0.0966614 9.336847 8.456249 -18.860445 18.696964 14.373895 -6.6964145 -22.262123 1.0962312 5.3592653 12.687098 -11.390823 -10.914088 -0.96749586 6.162126 -17.115149 4.1177125 -8.0213995 3.4939735 -5.3997316 1.8473719 -15.269249 10.072893 -5.9261665 1.0533313 -10.451237 -11.121741 5.5698013 10.984988 8.232534	1,3-bis(diphospho)-myo-inositol 4,5,6-trisphosphate is a myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 4, 5 and 6 and the two diphospho groups at positions 1 and 3. It derives from a myo-inositol.
108976	-0.11720663 2.8256376 -1.60662 -2.2348814 1.0184245 -4.637343 -1.0691421 2.8862038 -1.6852434 0.76791275 0.7045573 -5.0556374 -1.3402056 -0.7796326 -2.2493181 -0.8189485 -1.2920077 -0.5721611 -5.9605308 2.2006907 -3.6451557 -3.7113855 -1.9008203 -3.8415453 -1.2577231 1.4878039 0.3629216 1.2286094 -1.7729734 -3.1339474 0.6878968 -1.5240184 0.38170218 2.931203 2.121812 2.0297992 -1.52662 2.7559779 -0.54084575 3.220557 -1.4850503 -0.7359714 -1.4584575 -0.20626143 -4.740428 0.8390133 -1.516177 2.1809957 -1.1372219 3.4123075 1.1459103 1.1792753 0.14453794 1.3489319 1.271133 -0.39221478 2.1948528 0.56749076 -0.25835955 -3.1429143 -1.0030861 -3.2983773 4.876426 4.2360506 -1.635094 1.6347001 2.2924502 1.2108586 -0.737302 1.5399861 1.215776 2.7942226 -3.2832632 0.6646763 -2.2562342 -0.0011951476 -1.2214761 1.7791718 1.3201374 3.720007 -4.0967965 -1.061568 0.033284202 2.8388176 1.9786623 -2.7068365 0.99599946 2.5665545 4.395479 0.04447855 -1.0648942 0.3853334 -1.1201435 1.082819 -0.8993654 1.3063152 -0.46198833 -0.9379132 -1.0553592 1.8746134 2.3850265 1.7737936 -1.8642243 -2.2248683 -0.13959551 -1.0210061 -0.9016788 1.7247337 -0.62034047 1.4440128 -1.8404138 -1.6657196 -3.277062 -0.12424556 1.1157998 -1.4979844 0.7592812 2.161201 1.9174473 2.9146159 1.1606997 1.2039095 -4.457666 -0.018749863 -0.30914313 -2.1074772 3.8518395 4.5246897 -1.6943038 -0.06584096 4.8419056 0.048619375 -1.8808562 2.6420023 3.583464 -1.2908285 -1.3331902 0.76212513 6.3686986 -0.5640937 -1.4763975 -0.28831527 0.3626865 2.908534 4.9308968 -5.1893816 -2.4278953 4.026024 -3.4662943 1.3438609 1.718437 -0.17758653 -3.1809812 1.8941114 -0.6444916 1.8326677 4.986414 3.518356 3.101997 -0.64215726 -3.084695 0.2027258 -1.677577 -3.0152404 1.2626647 -2.5192134 5.924588 1.4160261 -0.95016104 0.4582601 -0.4029858 2.8960607 1.5053695 -0.8009972 -0.61059403 -0.98437583 6.719838 3.2591457 -4.7684298 -6.442313 2.0077708 -1.3116293 -3.8188353 -0.5121314 4.217591 2.7569256 -1.0294431 -0.64954334 3.0631886 2.5032604 3.5585315 4.1480913 0.41073817 -2.0997562 -1.312782 1.7050424 0.5280949 1.9054765 0.94598013 -1.1942008 -2.6521382 -1.240756 1.1591284 1.3235704 1.253047 -1.2993989 0.74849844 -0.101661295 2.0378087 1.4022734 1.047009 0.7248001 -0.043394998 -0.7797692 0.21363479 1.1277367 -2.5705063 -1.2033563 2.434233 -1.0673475 -1.0677361 1.3949422 -0.9444084 2.8399525 -6.9445257 -0.7180718 -3.6970448 1.371177 -2.7127895 2.8406909 -0.056281697 2.7881784 -2.4142876 -1.6692917 1.7889006 0.7959614 3.4728646 -0.13180947 -1.2992644 -1.3725739 -0.008847684 0.46738338 0.76392525 0.117244035 2.8525069 -1.3855906 -1.3079185 -1.162029 -1.7394431 1.0767922 3.4595535 1.620436 -1.0643089 2.3207374 -1.3689464 -0.4615309 3.142758 -3.9716992 0.31716818 0.87814605 0.70118964 -3.0068338 0.2232795 -0.93978775 2.6364703 0.37306005 3.3478708 0.12734926 3.1274958 -1.5432855 -1.2550893 0.3408798 0.47158375 0.68183106 3.8676739 1.5491879 -0.9193439 -1.5119647 -0.38525707 -0.8489909 -2.6229658 -1.6039393 0.4613455 0.14445025 4.5845637 -2.0241115 0.33741546 1.0235308 2.061668 -0.5107134 4.181893 -1.1025532 3.3944814 -2.5104156 -0.98663616 -5.1199203 0.6496315 0.95694095 1.5955634 2.4962976	(4R)-4-hydroxy-L-lysine is a 4-hydrox-L-lysine that is L-lysine substituted at position 4 by a hydroxy group (the 4R-threo-stereoisomer). It is a conjugate base of a (4R)-4-hydroxy-L-lysine(1+).
58067884	2.4438498 2.5679188 -2.6759257 -2.319731 -3.896513 -1.5877268 -3.6831157 -0.98038554 -0.30966702 3.5382764 3.3890667 -1.824599 0.61381704 7.5615816 1.5468401 -0.4595539 4.900997 -2.1593995 -5.429881 2.024242 -1.5474014 -3.668037 -4.26914 -2.2854748 -3.9852827 -0.657755 0.9919665 9.043165 0.5824568 -2.9726508 0.5805252 1.3379419 0.004919648 2.7837029 6.6947627 0.15514523 0.53157866 1.9359547 -0.53495944 -1.3042294 -1.677703 2.175669 4.923662 -2.38777 -0.39658752 -2.6112437 2.0546365 -1.55446 0.13261414 3.6055052 4.3426557 -2.9929602 1.7871907 0.85336435 1.949432 2.5697818 -0.9448755 0.71943825 -1.5409579 -0.42881206 1.7940837 -1.4591408 -1.3109847 5.123651 -2.65625 1.4567865 1.0982425 1.6666313 1.9436059 -1.9687545 -0.09605716 3.2534423 -3.8913424 -1.4256785 0.897526 -2.4538255 -3.6769655 5.660368 3.3240466 1.3786354 -3.3387437 -0.8936329 0.21914081 4.560554 2.2408228 -4.0390754 2.162668 -4.561053 6.7734094 -3.418273 -0.3145007 -1.3984079 0.26237267 1.3200401 -2.1618397 2.2304664 0.34186178 0.36711696 -0.8598773 -1.4844406 3.0070586 -6.491626 -4.9971013 -0.3210634 3.3600254 2.0145714 -2.6650586 -3.3659656 -2.415007 3.3965049 -2.141269 1.2181625 -0.2726163 -2.4032714 2.7340577 -5.2529 0.042570986 1.4955441 3.3765035 4.5351005 0.011844099 1.71979 1.3802974 -0.315369 2.9407258 -7.0956955 6.450588 2.142171 -2.3543582 4.438702 2.8772335 1.1105397 -8.258395 3.1009529 5.915798 1.2552111 2.2230496 2.5049188 6.6464624 5.957564 -2.6750262 -0.2825449 -1.9547331 3.1797795 1.0701303 -4.889157 -3.232977 3.8396287 -3.831708 0.44504106 -3.114136 -0.6660889 -6.090824 3.2404294 2.8734732 -2.9048 3.0760026 3.447739 3.387138 -4.38454 -5.47448 1.4367212 -2.8185978 -2.5969377 -4.204424 -1.8824944 4.159255 3.4332569 -2.8640187 -0.23499656 -0.7048123 3.1797528 1.0795664 1.9729657 -2.9187334 -2.5767596 0.330877 5.1730566 -0.38910684 1.5180709 0.18487081 2.0942729 -4.1117754 -0.51081 0.93432087 -1.8242323 -3.0193214 0.65155333 -0.030758064 0.84405506 3.3977184 3.5546486 3.0692835 -2.573357 1.7759135 0.5385676 3.2740862 -1.587392 1.7991873 3.631703 3.0203898 0.3203156 1.8300414 3.8153489 1.3303413 1.8763372 1.0182438 -2.21763 0.54723895 2.2105222 -0.115855716 0.48174697 -0.016420864 -2.3076859 2.46855 2.006688 1.6220692 -1.2918688 -0.9166602 1.0988278 2.6852102 -1.6425928 -1.8531826 0.77315176 -1.4015094 -1.0292648 -0.54663324 -0.7637877 -0.9032296 1.4179982 0.23712109 0.15326276 2.7834444 -1.702295 1.1274887 0.61281997 -0.70625585 0.07097547 -1.2100132 -3.6765115 -2.3972442 -1.1707292 -2.2994606 0.6751379 -3.1015956 -0.052983314 1.0546293 1.9473388 -2.1944654 -2.5899885 0.84027195 1.1633251 0.73254216 2.472273 0.18613563 2.2282758 2.3712397 -1.7704239 -0.10296397 -0.34413707 -4.0678062 -0.01333645 -4.038239 -1.0144123 -5.748272 0.31214413 0.33629295 0.059147894 2.227472 1.2289498 -2.0868878 -2.3956578 -0.7466697 3.5131247 1.5920627 -2.957539 -0.76147515 0.73200333 -0.3647979 -2.6839185 -7.4801345 0.09460834 -1.073305 1.25861 -0.19473435 -4.439943 -4.94729 -0.52520955 4.8986516 3.1545157 0.22480068 -0.4689793 5.5319076 -0.4051708 -1.3393424 -6.656845 1.2621605 -0.47558138 -1.412861 3.2995582	Valerena-4,7(11)-diene is a bicyclic sesquiterpene that is 2,4,5,6,7,7a-hexahydro-1H-indene substituted at positions 3 and 7 by methyl groups and at position 4 by a 3,3-dimethylallyl group (the 4S,7R,7aR-stereoisomer). It has a role as a metabolite. It is a sesquiterpene and a carbobicyclic compound.
181671	-2.7561421 2.63016 -1.2918578 -1.9472288 1.1004884 -7.111079 -2.7624934 1.3941762 -1.0566019 1.4948125 4.298612 -2.838042 -0.18520711 2.6719303 3.8510108 -3.2727497 0.7628671 -1.3022088 -7.3350096 4.61443 -3.9549015 -3.0187268 -0.655227 -4.0531316 0.08010198 -2.2283845 0.51715636 4.06661 -2.788944 -2.6353238 -1.306635 -0.9383768 1.0766716 3.1762109 0.25812545 4.273279 0.5844788 3.441483 0.15015239 -0.23603427 -1.4092649 2.5695748 1.7944384 -0.5048747 -2.331235 -1.7824246 4.3023787 -2.0962386 -1.479499 5.0818806 4.321191 1.382596 3.9062102 3.0458417 -0.47889754 0.87735766 -2.5430949 -0.0169302 -2.969172 -1.3759509 1.3719028 0.060337614 0.088318504 0.79644245 -3.9133635 2.9461956 0.82903665 -0.19074674 0.33971 1.4560806 1.7392851 0.7299591 -2.2801867 0.7673928 -2.5799382 -1.6377425 -5.353651 4.75176 4.09595 5.4656005 0.03664872 -3.0650024 -0.78257823 1.832737 -0.0570758 -2.42272 -1.7024033 -0.73933935 4.947321 -0.24565803 -1.3672651 -2.9850488 -1.7932321 3.324687 1.0681427 0.60688776 3.7005646 -1.740122 -3.4924757 0.6955384 -2.1053555 -1.1345125 -4.5420737 -0.80579686 1.0113584 0.29571486 -2.0537348 -4.2547007 1.5440189 1.674591 -5.772765 -1.8116702 -1.8882223 -1.5528089 3.1664512 -2.2737775 2.3517544 3.2732453 -0.6216312 5.847653 2.4377692 -0.31372464 -2.9826996 -3.2483397 5.7989297 -4.399841 5.9888473 2.3874025 -1.1874753 1.677069 3.1168485 0.18195732 -4.611816 4.483187 3.4143605 1.4201337 0.046051916 -4.001751 3.1927848 4.117607 -2.6701477 -0.9041169 -0.841579 1.5228984 8.243666 -4.7031403 -2.4318643 2.569612 -3.0056412 0.27465075 5.3386464 -3.74574 -3.6757114 0.44166356 0.13610037 0.43221816 3.1238945 -0.7112981 3.0911934 -3.4030824 -3.0667236 -0.39240363 -4.547246 0.103692144 2.862904 -1.9709439 6.4537187 2.4899817 -4.192018 -2.4562163 2.2813058 1.36203 4.5555434 -0.27953947 1.4424423 -1.4138584 5.524563 3.990118 -3.992498 -1.6846426 2.784443 2.3564775 -3.3653295 1.3205318 2.301276 1.9885905 -3.263074 1.5764935 -0.23247908 0.6702906 4.5207386 0.42095685 2.09226 -0.05542814 -1.9596226 -2.13873 3.8325107 0.48171228 -0.23833734 -0.97619265 -1.4744501 -6.52391 3.2553499 3.7157128 0.37168026 1.6863772 0.2880514 0.272812 3.054488 3.963167 -2.0634308 2.81289 -0.71539485 0.7074302 3.299459 1.3938433 -2.0264432 -0.2234968 -1.0158415 -1.1676426 -0.012525402 -1.6465389 -5.649728 0.26124382 -3.0988612 -0.7708474 2.9599721 1.8211765 1.0262278 0.47496265 -0.10930656 6.5108356 0.29191497 -0.9796095 -1.0374094 0.45001066 0.29402012 0.17964803 -3.3017383 -1.4694784 0.9001071 -1.1356852 -1.049535 -0.7855797 -0.6222341 -0.82028043 3.5092258 -2.0556607 -3.400291 0.95616096 0.40645263 4.273634 3.084669 -0.36971664 -4.1512628 -0.5049749 2.3618233 -3.2718465 0.9000119 -2.449977 -0.59798086 -2.8180168 -1.0587393 1.5448284 -2.8873398 -2.1516378 -0.9910501 2.9794466 0.9864791 2.4771686 1.2562238 -2.145659 1.3272227 6.8023176 6.8679533 -2.0387723 1.2224678 1.5774212 2.9422212 -0.40091833 -6.15562 -3.15215 -2.2450564 4.8922815 5.325176 -3.4597406 4.1792097 -0.6588559 5.2337003 -0.048247054 4.9227085 -1.9554557 5.716967 -2.3984854 0.412575 -3.7799911 -0.5062021 -0.10337079 3.1378305 2.5058596	2-acetamidophenol sulfate is an aromatic amide that is 2-aminophenol in which one of the amino hydrogens has been replaced by an acetyl group and the phenolic hydrogen replaced by a sulfo group. It is an aryl sulfate, a member of acetamides and an aromatic amide. It derives from a 2-aminophenol. It is a conjugate acid of a 2-acetamidophenol sulfate(1-).
20839677	-1.9381407 3.2892652 -3.6099882 -1.5152755 -4.2819557 -11.451662 -8.971193 -2.7581449 3.1161346 2.7018976 12.496874 -9.807354 -1.1897023 17.404045 7.9467144 0.5111454 10.589037 -0.1931982 -17.882523 8.925204 0.6196462 -11.577991 -6.5678434 -3.8926773 -6.0987062 -2.5482247 -2.2283826 18.723663 0.46879327 -4.106874 6.1957636 -5.4111276 4.077075 7.764782 8.451076 2.9319074 -0.38611823 7.3900223 0.43053502 -7.517088 -2.8792808 6.453824 1.0750761 -8.587021 5.9902234 -11.453468 6.77632 -8.932629 4.4051814 7.1641035 9.516089 -7.459543 8.493825 5.064437 3.1231961 7.1960797 -10.463587 0.818565 -5.535732 -3.3642156 1.0795771 -5.7163234 -6.9084334 13.96913 -1.7158594 -3.6236284 6.12 3.490846 2.7752275 3.0457225 1.3860382 -0.7639679 -5.0016265 0.38989863 0.28126615 -3.4398766 -15.19121 19.010408 10.802369 9.114997 -4.555063 -3.0433657 0.45502713 6.4420753 2.730575 -6.931786 -0.5810433 -10.88152 19.259895 -5.214402 -4.065029 -2.687764 -0.7045814 -0.40588844 -3.7276516 3.7774153 2.6093125 3.2879276 -1.0963562 -3.096414 6.17829 -15.697377 -12.053113 -5.865936 6.2273135 7.2681565 -1.9269575 -10.396008 2.1161733 5.184493 -3.1353385 0.2591049 -5.051406 -2.1961682 11.491102 -6.5387945 -2.410468 1.199195 7.316279 8.126157 5.2123876 2.4615228 0.4756268 1.5065697 10.746553 -16.813042 13.537042 6.8909345 -8.057036 7.2026553 1.820475 2.648815 -15.1648445 6.3386617 16.960787 8.067369 1.9559423 0.30342108 9.052813 12.779677 -4.4845695 -1.6076287 -4.199729 4.8364525 6.9543095 -12.591361 -3.93853 0.9327493 -11.320393 -0.81107664 0.56688845 -1.3767834 -18.177748 6.043112 0.6417275 2.0655007 8.931135 1.3922358 5.55869 -10.210945 -11.930613 3.3924096 -0.9688817 -6.0625634 5.7854095 -3.9048555 14.785305 11.494506 -8.334038 -5.849568 1.8565475 9.201935 5.265213 0.869564 -4.176559 -1.8937597 4.2271323 9.365953 -3.0279775 3.034252 -0.77003896 1.4893665 -12.518297 -5.3235545 4.3156557 -3.887886 -10.823959 4.3888187 3.0901983 4.4200697 4.476991 0.3509683 2.2443812 0.27705553 -1.2265943 -1.5531797 10.782409 -4.889948 2.3769114 3.629302 4.5955534 -2.8510041 4.1947618 8.25048 2.2632754 -0.83977705 0.4810003 -1.3998387 4.6537857 4.346586 -0.3738746 1.9626988 0.605918 -9.177581 5.218861 5.0395722 2.4518447 1.6665453 -2.5882769 1.5729171 7.4411726 -6.6919656 -7.0467725 -0.7324122 -6.6814613 -5.4451127 3.8683376 -1.7614975 3.0510974 -0.44502446 7.2820706 7.177606 4.8531065 -3.5666437 1.1880634 3.2102685 -3.6292515 0.18816724 -7.3187137 -7.476523 -1.9771519 -6.3936143 -8.825378 -0.7686462 0.1302346 -3.8024137 3.4141524 1.5797502 -7.1030226 -4.8546424 1.7106099 8.545656 5.6918926 3.0705748 -3.1850271 0.26791966 3.7813196 -7.0825925 0.457763 -5.086601 -4.829122 -8.014286 -5.7500086 1.0568788 -9.71909 0.51112014 -2.9992347 2.4954288 3.149232 3.4434438 1.8069358 -9.08373 2.645693 12.279526 10.361527 -5.8895426 2.8788013 6.329898 -1.207262 -3.3309906 -21.675116 -2.4743798 -10.15909 11.120443 6.601337 -7.6658845 0.3190006 -1.4659221 10.540553 2.5134156 4.0005255 0.913955 12.821758 -2.7777693 0.6607897 -11.810923 -0.19471912 -3.8883834 3.0228913 11.4751005	Interiotherin B is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester side chain. It is isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an aromatic ether, a lignan, a fatty acid ester, an organic heteropentacyclic compound and an oxacycle. It derives from an angelic acid.
90659865	-3.71621 5.744108 1.8982859 -8.229439 2.4095566 -11.286613 -9.915963 1.7289801 -6.3410945 6.289918 21.00216 -14.805445 7.2497153 11.103768 10.388603 -4.074861 6.0836353 0.6685543 -20.419245 11.930701 -6.1118155 -8.490303 1.1931834 -16.923199 -4.822728 4.2800817 6.535753 19.216328 -6.8538647 -7.6128654 2.3321733 -5.654792 3.6226106 10.6278925 5.930557 9.573566 1.4277761 11.027937 1.9593109 3.6429052 -2.8097339 -0.62918353 -4.6693316 -10.279581 1.1751158 -7.205814 7.710068 -8.343977 1.4654499 8.777131 11.262302 0.0743233 3.9607248 6.65877 2.2658567 -0.6175488 -3.3841882 0.81412923 -2.0520983 -5.7273097 -5.152177 -2.6341426 -1.4152012 9.087746 2.5600715 -5.0656996 3.4573357 0.5858368 2.3323715 0.74243194 5.692702 -0.93496865 -6.1955523 5.376811 -5.356156 -4.413987 -14.123877 14.813077 11.817379 13.435333 -6.476432 -9.254821 -4.501186 4.648096 4.4829054 -3.6395807 -9.659672 -5.4593344 19.076548 -6.2502794 -3.6537018 -2.3793075 5.2785993 3.5123227 4.4154897 -0.06752187 4.5226254 -2.4580886 -3.353104 3.9826763 4.7279134 -6.6056666 -10.201453 -3.42313 -0.50378454 6.370192 0.3410053 -11.236639 5.268301 6.8355784 -8.661534 -2.536129 -11.822489 -3.6704438 10.234502 -3.4697976 -0.37175632 4.4904447 0.32833555 11.688691 12.07771 -1.4315453 -3.6470523 -2.199724 11.281898 -17.991268 11.818235 8.493251 -8.186064 8.416103 7.8511324 -3.893423 -13.951611 4.3793597 12.0947695 3.5129583 -1.5803876 -5.0099382 13.167603 11.576081 -5.416482 -1.2661283 -2.0293682 6.591107 13.339905 -19.79895 -6.648294 6.299291 -9.557077 3.036119 8.814796 -2.2102802 -15.15731 7.5486455 -4.190396 5.370261 9.42379 3.7854927 9.970205 -11.188365 -13.129268 0.9521987 -3.4563487 -6.4122825 19.093346 -5.7033515 12.0419 14.087238 -8.190019 -3.0668368 0.7525239 7.9282713 4.4789944 -1.0028967 3.2010653 -1.8895347 11.727436 7.348328 -14.05364 -6.2051005 8.802855 -3.4379623 -11.023224 -2.7949512 8.880872 -1.1495982 -9.123803 2.29312 0.65605724 5.597509 4.952774 3.7930741 3.1034198 -0.36957487 -4.505777 4.144491 8.939838 -3.3347416 5.473081 -0.9692973 1.3901101 -6.660997 6.9358606 7.620721 -1.6621301 -5.453862 -1.0057772 -0.6693737 6.9172506 3.7260377 -5.115191 7.2083693 5.160754 -8.004915 7.6394706 0.2712006 -4.8304677 3.0209508 2.2935848 -1.5002161 6.0374293 0.34270233 -12.088076 4.1511583 -11.73222 1.173911 5.4630637 0.7416958 -1.2557737 -1.0798758 1.4700046 12.806618 -4.5240273 -8.505053 -2.4134338 1.1022573 -0.2662449 -0.860685 -2.5836322 -2.2136514 1.607097 -2.6332283 0.4136988 -3.2750473 4.2645206 1.3854322 2.7179513 -3.04905 -4.3709393 6.4230466 4.5059314 6.666274 7.383493 1.6437805 -7.4906187 -5.2871795 6.0931664 -8.511002 -0.034501955 -8.433764 0.8933182 -13.168853 -8.512098 0.7582956 -5.2569933 3.229877 3.4323153 3.7844331 5.0703855 1.0811415 -0.20545155 -6.6240587 4.88771 11.51516 9.165093 -2.99657 3.184075 6.790221 7.4263616 -1.8391755 -16.311312 -3.7170725 -10.837813 7.4629736 13.522048 -2.341551 7.8777924 0.62887573 8.935612 0.6752106 5.7490406 1.9190886 8.550127 -1.5821778 4.16738 -8.122129 2.516835 -0.7156862 6.6310287 9.670049	N(1),N(8)-bis(sinapoyl)-spermidine is a secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-sinapic acid. It has a role as a plant metabolite. It is a secondary amino compound, a polyphenol, an aromatic ether, an enamide and a secondary carboxamide. It derives from a spermidine and a trans-sinapic acid. It is a conjugate base of a N(1),N(8)-bis(sinapoyl)-spermidine(1+).
11561674	-4.695749 4.938432 -4.4083285 -3.192049 -1.8755202 -7.935323 -6.307888 1.883074 -2.7838743 2.1419008 10.587521 -10.03806 0.9662616 8.918729 4.5823617 -4.9075084 2.9824312 0.55638987 -14.467297 7.0460877 -6.184584 -3.9910142 0.00802657 -7.184676 -1.259496 -3.0617127 -0.89512664 10.056645 -4.565881 -7.55048 -0.6151267 -2.8365521 2.4254138 7.384236 1.9706205 7.0389943 0.09294179 4.579442 0.8484055 -0.4942447 -1.4071558 4.148426 1.5252789 -5.1948857 -2.847352 -4.0915065 9.297786 -5.255446 -1.0477828 5.469341 9.676448 1.016849 4.8719363 5.5464654 -1.5023049 0.6370708 -3.4918995 -4.536335 -5.5813556 -3.2277603 -1.397559 -0.1166113 -1.5281222 3.996482 -4.7774053 3.211651 3.189722 1.0426011 -0.08177717 5.115094 2.3598642 0.83849704 -3.4934392 1.0530369 -4.236248 -3.1292608 -8.325003 10.58299 9.696213 12.849683 -1.606773 -5.479615 -0.41061866 4.9405394 0.1514188 -3.2454607 -1.6536177 -2.12569 13.545182 -3.7256365 -3.6298094 -5.464445 -1.4278808 3.3345954 1.0538062 4.107945 5.167609 -2.2411988 -4.990047 1.8594279 -2.9743824 -4.69622 -8.604971 -1.2866173 2.4420636 1.1019351 -0.85302156 -7.320256 -0.6271391 6.0719404 -7.746009 -4.15292 -6.298111 -2.6831427 6.443042 -1.9987023 3.5197024 3.5886474 1.2690332 8.998362 4.277226 -1.8938882 -6.4667034 -3.3826237 9.746246 -9.093513 11.82117 7.4233785 -1.4938644 3.9553182 8.799709 -0.49739498 -10.7423 6.1755795 9.284269 2.7241654 0.021377295 -3.471909 5.2399015 8.555942 -5.144454 -1.6066458 -2.2411096 3.8591428 14.427937 -8.795065 -5.432742 5.4541917 -5.7858377 0.57290816 9.75949 -5.7470098 -12.486189 3.0423539 -0.957225 0.12878455 6.4077077 0.39695743 3.2916899 -7.6611075 -5.198963 -0.5264009 -9.289708 -1.2044007 7.9771886 -7.3539987 13.180229 7.3776536 -7.912052 -4.1135154 2.0735295 1.8947067 7.95913 -0.67935663 3.0669541 -3.9431255 8.287062 4.906509 -6.9935837 -1.8125486 6.3246937 2.2548876 -6.0746245 -0.87806207 3.8167052 1.656965 -7.824385 6.6291237 0.609743 1.4397178 6.1993976 1.0862728 3.3606348 -1.3771472 -3.5949984 -3.020907 5.1404195 -1.0442026 0.15696758 -0.59277165 0.0026990473 -10.921272 3.7455206 6.24442 1.4591348 3.488504 -0.06866657 -3.1641667 6.270612 4.5857973 -2.4490068 7.4408584 2.3040876 2.579451 6.4819875 3.076888 -2.8249094 4.2906027 -1.602228 -0.90083045 3.0581663 -7.672243 -9.732648 -1.435337 -10.491832 -0.98708695 6.662754 -2.558245 0.31519216 -1.5651044 1.8057685 13.5646515 0.8828116 -4.479885 -1.8266008 1.6433598 -0.4110099 0.5202997 -1.3653152 -2.6920967 0.52226305 -6.6141644 -3.9223905 -1.60016 -1.4124386 -2.5214663 7.7880197 -1.068729 -7.339796 1.4719249 3.2835538 7.4989443 8.570515 -0.42895085 -7.41893 -1.2265404 4.089783 -5.260626 1.5666605 -6.8790417 -0.1802569 -6.15526 -6.642631 3.9583306 -4.844546 -1.5538313 -1.0580696 3.3979974 3.2262821 3.5546033 3.355597 -5.180025 1.4576236 10.942724 14.457419 -4.1192117 3.002088 4.067485 4.609729 -2.3847098 -12.826029 -8.160395 -7.0139046 9.858234 10.588011 -4.2514505 5.34759 0.45035082 8.576846 0.9618501 5.8477483 -0.29563028 11.247644 -6.279564 3.293511 -7.2049913 0.007852808 1.6067835 2.9076488 6.575322	Apremilast is a member of the class of isoindoles that is isoindole-1,3-dione substituted at position 4 by an acetamido group and at position 1 by a 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl group. Used for treatment of psoriatic arthritis. It has a role as a phosphodiesterase IV inhibitor and a non-steroidal anti-inflammatory drug. It is an aromatic ether, a N-acetylarylamine, a sulfone and a member of phthalimides.
122391240	-4.864065 6.868264 1.3298337 -3.1394143 -1.1103035 -19.01542 -6.8650413 2.520355 5.7880526 2.6852975 9.801192 -14.0086975 -3.3180988 17.248997 10.470753 -2.2949297 9.294269 -2.4990416 -26.278715 12.563668 -5.8517447 -12.284335 -1.9362224 -10.2639475 -3.6707652 0.94076055 -1.4866152 13.211354 -3.6839862 -6.783309 1.1050283 -2.318388 7.262669 9.96997 8.217183 6.1492667 -2.3537955 9.214608 4.2904987 -0.4142225 -7.0930414 5.3612075 -4.6496115 -9.338626 2.148209 -4.267977 8.610664 -3.4549673 2.8503492 16.914223 11.871178 -2.523416 7.5308185 6.8135753 6.789266 3.0853434 -7.761864 -1.5896494 -5.9233155 -2.8643382 -2.8330412 -7.9578896 -4.24119 6.5678735 -2.7428472 -2.2838008 4.051354 4.236503 0.9962277 2.5682306 6.0952635 0.5416964 -5.959619 4.782748 -3.7099962 -7.018278 -17.972242 18.753414 8.425655 11.018931 -4.0350876 -10.398123 -2.6637506 2.641365 5.352724 -2.3108711 -0.25943813 -0.7343029 16.041487 -7.4869876 -3.4713523 -7.3073034 0.8877514 1.8263055 3.7496593 -0.9802871 7.3567877 0.3485928 -2.4003136 -1.6555331 3.3036892 -9.906291 -14.395243 -3.5983312 6.1355944 4.12217 -0.44096762 -7.8204737 3.6050313 3.3725662 -7.8475733 0.74848765 -3.7865472 -1.303994 13.986036 -6.5387716 -1.1990048 1.2090825 7.8044815 10.487051 11.174788 0.6203233 -9.72421 -5.7696114 11.075986 -18.41567 14.70884 10.807782 -12.204799 6.114068 3.7960134 2.7434313 -14.193386 8.159551 22.883514 9.883355 0.44369566 -3.713825 12.675592 15.661519 -8.383855 -3.6985233 -2.7228646 7.600461 22.37217 -13.110202 -5.505934 6.908855 -11.090797 2.7341924 14.28337 -1.6602821 -21.28664 4.1873403 -5.3657503 8.656433 16.003935 6.008441 11.164176 -11.522835 -15.072598 1.9091427 -5.8597865 -4.763672 15.041941 -7.194198 25.166353 11.056965 -8.507952 -3.328525 5.356229 8.452577 10.699222 -3.4481642 1.9239814 0.070639506 12.682556 8.739129 -6.8632083 2.0091982 1.2022797 -1.9829346 -15.529642 -3.606295 6.4929175 -3.973788 -7.262432 1.7830518 1.3358823 2.3115158 8.443223 1.718831 3.7636576 3.1108308 -7.1436334 1.8385625 5.919724 -1.3320801 -0.37509125 -1.9050847 -0.28018796 -7.7483087 4.5616174 9.750677 0.045269515 -1.3020377 -2.867563 -0.7718125 4.4411893 7.5838428 -2.4935913 5.345276 -2.5059457 -3.242942 4.5046563 5.1006813 -3.4973965 5.2486477 3.4207187 -5.4816327 1.9964767 -7.930909 -8.647764 3.3169801 -10.123376 -5.4439716 4.735261 -1.0780648 2.794211 -5.098919 5.742447 12.762728 2.092613 -4.5256104 -5.579271 1.1987478 5.272357 0.7146071 -7.7582583 -5.308042 -0.3077439 -7.6125875 -6.858756 -0.698058 5.861811 -2.7377603 5.874167 -3.7605479 -5.220751 0.20297287 3.5158293 7.7976475 2.8211806 1.811196 -1.7517562 2.7230272 3.6975534 -12.76969 -0.7650879 -7.0115576 -3.1375554 -10.605309 -4.2294793 4.8316813 -7.520738 -0.94856286 0.28915006 1.9839326 3.6030486 4.4573126 4.117432 -3.9729588 2.8416872 13.929159 17.935663 4.446075 3.423058 1.5717658 5.534879 0.17847937 -11.343628 -8.735991 -6.429516 6.6584725 11.736876 -8.027735 3.5446565 -3.6820872 14.005124 2.3044152 4.5090284 -1.6987094 17.053982 -4.3700657 5.980062 -10.612705 0.5380298 -5.1613965 7.006519 9.193196	Tricin 7-O-(6''-O-malonyl)-beta-D-glucopyranoside is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) having a 6-O-malonyl-beta-D-glucosyl residue attached at the 7-hydroxy position It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a dimethoxyflavone, a dihydroxyflavone, a beta-D-glucoside and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.
12310812	-2.3946912 4.856937 -1.5080119 -1.2140541 -0.7989531 -7.050747 -3.5504527 1.190672 -2.854853 0.09494299 2.989675 -4.3073344 1.4401617 3.9234607 2.1436057 0.036787897 0.60731846 1.2049298 -7.6394596 4.3103714 -4.5296583 -2.6446002 0.06808363 -4.4262357 -1.7194092 -0.9283813 -0.3571124 4.8397794 -2.2026396 -3.4011388 -1.8366805 -2.2740269 1.37407 2.1525106 1.5931835 4.3952737 1.0285178 2.3687932 -1.4654576 3.0024414 -1.5049181 1.3792087 0.076447785 -2.533953 -2.2179685 -1.2472477 4.2335067 -0.28804412 -0.8208397 2.9153552 4.645375 1.2112708 1.5782238 1.9063439 -0.31221068 -1.7672853 -0.74659634 -2.095011 -2.445909 -1.0393387 -2.1933396 -1.1632026 1.2329441 3.0202384 -2.6176739 2.2785664 -0.14959942 1.2160441 -0.8044727 0.7464995 0.19161141 5.0894427 -2.2448106 -0.58141875 -1.8584353 -0.887717 -3.7371712 2.5659697 2.5384903 6.855665 0.60631317 -0.90513617 0.6325063 2.359917 -1.7594476 -2.8198273 2.0058608 -0.6807531 4.8215275 -0.24306256 -1.3559966 -3.5697095 -1.0628029 2.087227 0.5344715 3.1643333 -1.26677 0.4601254 -6.204378 -0.6095396 -1.204507 -1.8666089 -3.9991064 -3.4164677 2.576528 -1.51177 -0.7971302 -1.8118525 -0.8182312 1.3667092 -0.18452372 -6.4318056 -3.5888836 -0.704846 4.135504 -3.4346113 2.910845 2.5278735 1.4655908 4.6428647 0.90524554 -0.14371452 -4.8701334 -0.21612081 4.614561 -4.3413014 4.3831477 5.4906974 0.11945016 0.96148205 5.806136 0.08675405 -6.334638 1.3725413 5.502633 1.3742492 -2.6558793 -4.2404037 3.5648668 3.7054105 -3.230621 -0.128207 -0.4203129 3.8467207 7.922071 -6.081645 -1.1240333 0.59220046 -3.4899614 2.3432183 4.049487 -1.8395591 -9.988171 1.5235162 1.0114918 -0.33074957 4.0404677 0.10601336 1.5132846 -5.144474 -0.901587 1.2917354 -1.4622217 -4.322147 1.6730611 -3.5231943 6.673926 1.820334 -1.4861971 -1.9157594 -2.9661355 0.7392319 3.6372554 -1.0861093 1.1781656 -2.4114673 3.774976 2.166845 -4.2427144 -3.8566003 6.070129 -1.6912572 -3.9760218 0.19791162 4.3828764 -0.2802208 -5.08431 2.4669902 -0.24796677 1.0547186 6.76527 1.1101617 0.6441164 -3.0093577 -2.7805915 0.009439811 4.0600023 -0.02297799 -1.3146958 -2.085094 0.8486663 -4.913307 2.6131692 1.1700462 0.1362565 1.0178248 1.712462 -0.7596384 5.232166 2.7732399 0.701614 4.3037443 0.07044037 0.78029597 4.449234 1.1242399 -3.2753425 1.5580469 0.18594289 -2.2365398 0.506963 -3.6978903 -2.737949 -1.4534131 -7.0301633 0.43325353 1.1612699 -0.4069276 0.13715272 -0.16599046 1.322208 5.646183 0.63963264 -0.90690285 0.09099621 -1.5325878 -0.45228323 -0.081405774 0.036830947 -1.1316072 0.2564306 -2.3433158 -1.4406765 0.045342177 1.0470418 -2.6236675 0.07470134 0.32485783 -3.1133113 2.278973 3.158047 3.878188 0.5611432 0.5881182 -3.9879074 -0.14744258 2.9278505 -4.030888 1.5973732 -0.93148124 -0.24364676 -1.8730198 -4.137744 1.1709569 -4.4224944 0.5841118 1.3947227 0.11171714 1.8151488 -0.2240386 2.074542 -1.630672 -0.64649117 6.1511917 8.075114 -1.321476 3.0685751 1.6469182 -1.233835 -2.4016078 -3.995926 -4.234276 -3.1256468 4.648688 3.7538779 -2.9450552 1.3133205 0.5210681 3.7814434 -0.75537014 3.5129235 0.69245553 5.487702 -4.6123 -0.30272302 -3.00246 -0.9861756 -0.023570709 2.466171 2.2497046	Indolmycenic acid is an indol-3-yl carboxylic acid that is 3-(1H-indol-3-yl)butanoic acid substituted at positions 2 and 3 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is an indol-3-yl carboxylic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of an indolmycenate.
654	2.8285573 4.3836865 0.63278824 -0.13612533 1.0123729 -2.3400161 -0.32915255 1.3754205 0.016187727 2.077766 4.220275 -2.4686751 1.2707345 2.2639096 0.14870308 -1.2765944 1.7724519 0.17420182 -4.5596046 3.1760104 -1.9004403 -1.6561632 -1.6491604 -1.190878 -3.4660618 -0.5856229 -1.0438212 2.4352133 -1.9493644 -2.5263278 -0.19034046 0.1251623 -1.04943 2.7203677 3.9324033 1.130698 0.5384909 2.9969337 0.29949296 -0.83103037 -1.2934327 1.3685286 -1.2613162 -2.8552556 -2.9004261 0.012419432 1.5532718 -0.77890706 0.57010806 0.40032524 3.464474 -0.5042571 0.77313876 2.2933474 2.398363 -2.0581305 -0.21914816 -1.7456964 -2.824157 -1.95082 0.1975832 -2.7636638 1.882551 5.1777124 0.53173304 0.62826514 0.45085013 -1.1498625 2.2053583 1.0144775 -0.526423 0.34786865 -3.297999 1.7830033 0.51456964 1.3216915 -2.3449223 2.620015 -0.03494005 0.596661 -0.9092794 -0.3654148 -0.38759476 0.9125029 -1.1999322 0.101674974 2.543404 0.73346126 3.8647604 -1.6584597 -0.85011905 1.2492636 1.7035675 0.055414304 -0.8558588 1.2795067 3.5568871 -0.6368584 3.3751361 0.5464079 1.9275327 1.5863302 -1.7939532 -0.15159065 -2.3668628 0.130218 1.9611511 -1.3184894 0.18168351 4.0621557 -2.1894987 -1.1318357 -2.5284195 -0.18282044 1.7156374 0.723306 -1.0903199 -0.03969121 1.868418 0.44418362 2.9412198 0.39173204 -4.247655 0.19490854 2.0563471 -3.439901 4.0046525 2.59235 1.0833093 3.6515841 2.8006663 0.37415653 -3.7339938 3.799286 3.9507816 0.13189374 2.9174902 1.7277404 4.0333676 2.529578 -0.43142956 0.26691484 -2.0193756 0.77701426 4.2594395 -3.6628995 -0.5866247 4.7300205 -2.9012523 2.3294978 1.5374212 0.89498866 -4.3447933 0.54778725 -0.96404403 1.5878402 2.4367275 4.6285295 4.2309103 -1.7109643 -3.189623 0.015623592 -4.713048 -0.4585144 1.7523004 -1.4822454 4.895515 2.2822535 -3.734841 0.50169414 2.75205 3.8487334 1.2643268 0.3578709 -1.4092544 -1.5689371 5.4935927 2.2910633 0.6573816 -1.2217855 -0.36483425 0.7655598 -1.2215393 0.06247037 2.3295116 0.3786968 0.57862175 -0.60789394 0.24693742 -0.27409187 0.64297026 3.400671 0.722136 -1.2231973 0.42858273 1.1215631 1.3038676 -0.9875682 -1.6662583 0.27244824 -2.637516 -1.1845062 1.7554501 2.640601 0.92032164 1.1783649 -0.16107872 0.03207293 1.0762917 3.154347 -0.49337065 -0.6508484 0.1010748 -0.59083223 -0.27661592 1.549572 -1.0993689 1.2167755 3.812437 0.25213236 -2.2285914 -0.717216 -1.2324626 1.4380587 -3.6031117 -0.83319765 -2.032881 0.25240168 0.32290858 -0.49310365 1.2420493 1.9445994 -0.69551796 -1.3622594 -0.4031665 0.68927926 3.2691534 -1.0170012 -0.81500036 -0.912548 0.6109257 0.806062 1.777293 -0.8472271 1.5658708 -0.9786992 0.6242455 -1.3465582 0.17074554 0.51136 0.90477586 0.32702723 1.0964702 -1.5870844 0.5460163 0.63496554 -0.6548598 -2.579826 -1.0346364 -0.50185674 0.111663096 0.3791056 -2.1648362 -1.6246576 2.7509823 -0.90481377 1.0143192 -0.70953536 1.5461727 -0.47653416 0.5658285 0.04841587 2.4194722 -2.8528888 2.9957085 2.075827 -0.570423 -3.400307 1.8094867 0.07537775 1.1887664 -1.9505298 -2.7674258 1.0052557 1.837524 -1.1987382 1.9385667 -2.1526773 0.8050125 -0.45567283 1.8871156 -0.5750897 1.6288791 -1.6717584 1.4899743 -1.627585 -2.4809475 1.7069402 -0.054643825 2.555967	Diethyl hydrogen phosphate is a dialkyl phosphate having ethyl as the alkyl group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a diethylphosphate(1-).
9920426	-1.3972348 3.2155967 -0.602528 -1.9727153 -0.9413472 -4.4186635 -3.6066113 0.901457 -3.3028889 1.6230948 2.9871123 -2.2987204 0.39277488 1.3220099 1.322589 -1.1267762 -0.033378605 -0.34004217 -4.5228333 1.9723294 -2.4697795 -1.4672127 -0.23311418 -3.0384023 -0.56060004 -0.7473065 0.15080422 3.310061 -0.79390025 -3.139853 -0.9048213 -1.9344449 0.5079341 0.9939427 0.09901263 2.7889287 1.3989704 1.1614141 -0.61994064 1.5036879 -1.8955406 2.1255713 1.2344252 -1.3438432 -2.2779572 -0.93251777 2.9276154 -0.7825138 -1.1370645 1.8109812 4.0233064 0.5771573 0.7365183 0.7076684 -0.6538313 -0.5542041 -0.29823363 -1.5844572 -1.9175258 -0.3001463 -0.5713626 -0.52608 1.2821783 2.026761 -1.3713099 2.131564 0.06518191 -0.8783584 -0.70686674 1.4207642 0.030404985 3.651943 -2.3010397 0.67058176 -1.3287836 -0.36602363 -2.315175 1.9626148 1.527266 3.373534 -0.0012451708 -1.5809011 0.61797404 0.5043446 -0.6556928 -2.2977767 1.9359987 -1.3049614 3.7611685 0.61347634 -0.77598906 -3.774024 -0.36361265 2.1710923 0.16372617 1.511595 -0.12064542 -0.048177235 -3.9863086 -0.9560562 -0.14818154 -1.0001621 -2.2438338 -2.6299644 1.1769931 0.01350899 -1.3305099 -1.255362 0.50549453 0.3299438 -0.49386156 -3.7977638 -3.4085724 -0.8245312 2.5650187 -1.9962337 1.7095282 1.9534959 0.040270507 2.1810977 -0.38472512 0.16393353 -2.2135808 -0.45722365 3.182727 -3.1589534 2.1276677 3.911889 0.31472147 -0.11349048 3.1226516 1.10742 -4.530197 1.49956 2.5047884 0.5984178 -2.3694932 -2.6664433 1.8874817 1.1610166 -1.775707 -0.03014177 -0.31097072 2.6033766 6.0973907 -4.98018 0.020877056 0.4127604 -2.4120264 1.1784523 3.5548906 -3.02276 -6.310505 1.587325 0.6957218 -0.0029173968 1.8283712 0.26753187 1.2800312 -4.013725 -1.5659065 -0.14638971 -1.1901872 -2.3677187 1.3565037 -0.82962507 5.610802 1.8528816 -1.9336548 -1.4143162 -0.75162953 0.6686806 2.8126621 0.47477776 0.9798869 -2.2339025 3.95412 1.687429 -3.993049 -2.5898147 3.4369204 -0.3401121 -3.7502959 0.43278158 1.8845632 1.1439847 -4.063558 1.6865106 -0.6286961 0.27433437 3.478923 0.21668054 0.36396948 -2.4159093 -1.9879737 -0.7700871 3.1051025 1.0010794 -0.4891861 -0.1645467 -0.2684235 -3.473505 1.3364904 2.1355157 1.0069115 -0.26830855 0.98307806 -0.6349405 3.3934042 1.694557 1.1374383 2.1361053 0.17425065 0.8843055 1.9755346 1.1623294 -2.5919788 1.543144 0.6848505 -1.5171814 1.2505723 -1.7226659 -2.5078955 -1.1289147 -4.836287 0.9713492 2.1995473 0.76588607 -1.3100802 0.5985671 1.5668278 4.634965 -0.00016324967 -0.9548668 0.039729983 -0.37155068 -1.7780182 -0.298784 -0.8029617 -1.3542708 0.0064598992 -0.9155148 -0.68333805 -0.4387656 0.3572107 -1.3843505 0.025048062 0.0094078425 -3.2316575 1.5483129 1.307767 3.537795 1.3613282 0.031612173 -2.1682706 -0.096580334 1.9087876 -1.3560889 0.53528917 -1.5770683 -0.81273 -1.6770318 -2.4435558 0.58402854 -2.3769963 -0.095052786 -0.60561454 0.93428886 1.5319326 0.5970354 1.0580457 -1.474075 -0.05143842 3.5187256 5.056757 -1.45742 0.6160627 1.8366746 -0.22312959 -0.05829522 -3.9345229 -2.3978748 -2.2062483 3.2844036 2.4406002 -1.0794264 1.9688681 0.570492 2.5572495 -0.04010717 2.453196 0.5421744 3.207641 -2.678987 -0.030818656 -3.492413 -0.19041097 0.358788 1.1678618 1.9876385	(R)-phenylacetylcarbinol is a 1-hydroxy-1-phenylpropan-2-one that has (R)-configuration. It is used as a precursor for the production of ephedrine and pseudoephedrine. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a (S)-phenylacetylcarbinol.
71581225	2.718914 8.213102 3.2110631 -16.129005 2.0419707 -12.953871 -4.537353 10.882008 -10.48471 5.2528005 10.082964 -19.95096 -0.41106763 -5.070731 -4.424852 -6.7205877 -5.9856215 6.7687697 -18.728598 0.20441136 -14.75314 -9.360522 -1.5416489 -25.579432 -5.615453 15.104863 3.2260962 15.210809 -10.822284 -10.991385 4.0148582 -10.390005 -3.3066094 12.091344 13.638402 12.432582 -11.053118 24.774317 -7.7659874 14.988082 -5.1056542 -17.661274 -2.314241 -4.157466 -19.588385 -1.1684781 -5.0937448 8.175871 -1.5857744 15.827723 13.652057 7.452476 10.292463 10.270217 10.29087 -12.620832 6.4051943 0.13018149 0.679067 -6.654548 -4.686378 -22.440243 7.2666655 24.093298 9.520065 1.6855005 1.4974123 -1.3685751 2.1486182 -3.219281 -1.2520106 -0.31257218 -9.965853 10.578198 -6.232024 0.66007453 -2.9961987 9.974745 2.9105914 4.7781143 -15.436659 -3.7755022 0.78162664 13.351268 6.1749716 -4.484299 9.314067 7.242195 25.375225 -8.853055 3.6309934 8.903818 8.160533 -2.29187 3.1573524 1.7113146 0.41130236 1.7315995 6.0956516 15.872685 11.1705 9.668105 -10.15651 -3.810745 -13.090163 6.517019 -1.0536747 8.29298 5.6322207 16.43752 -10.446615 6.666484 -15.449728 -2.6759076 4.295036 -4.7316647 -3.4567933 9.085518 11.770154 19.689615 20.500488 10.183601 -16.344843 0.17668857 6.069411 -25.509676 14.213954 23.032486 0.5409393 9.128021 23.540634 -10.3889 -9.423122 9.010845 13.424921 -6.8134217 6.1183767 4.7053995 27.767736 -4.0424643 -14.629566 0.7991357 1.9820216 11.324862 22.050125 -29.8002 -9.095972 19.12454 -15.335452 2.2198458 5.722858 -1.2734149 -14.504559 8.074267 -8.19603 5.4378676 11.650939 19.436653 26.32455 -1.118789 -17.155376 3.3697224 -10.873689 -15.726716 13.245339 3.2765992 14.235943 14.333713 -7.5856137 13.26259 4.8937416 19.478008 -2.4031086 -0.07324873 -6.566507 -3.1463063 27.435114 14.806519 -27.010872 -30.213007 2.4795434 1.629845 -10.146763 5.0788436 14.366383 8.716179 -2.7627103 1.6660311 12.560946 19.740671 6.078223 23.970575 -6.5246725 -3.3582625 -0.3828266 3.016134 1.4567097 13.602446 9.243679 1.8146013 -11.235658 -0.8101612 7.4065933 7.397411 4.8160295 -15.169242 1.3254151 1.2919494 2.1183288 1.3762572 -3.469246 -3.444401 7.502527 -14.8172655 -1.9290524 1.1315894 -14.823985 -1.2725167 16.21537 -8.116028 -6.666242 9.716801 -7.881971 8.889928 -33.92296 3.1624959 -10.14028 2.5173442 -14.900584 17.69641 -0.37830156 4.313866 -12.179619 -7.4040594 4.353573 -2.1830816 19.230858 1.8310169 -8.745523 1.917922 -2.418331 -5.402393 7.50183 -5.315337 10.777126 7.668163 2.3874185 -6.3224854 -8.827018 13.5854225 12.302887 -0.2543047 -1.7905936 7.92283 1.2411449 -6.7695184 11.025062 -13.689607 -11.798448 -4.0147095 3.6193993 -10.75783 -1.3498042 -6.890352 10.202206 1.3061808 3.0275366 -10.258732 15.992681 -7.7082934 -7.544904 -8.89981 -1.8757557 3.5942354 6.277445 20.109337 -7.375263 -7.6314864 12.511651 -7.5068 -10.875933 -1.3311003 -5.2327003 -1.8841599 20.062138 6.5497108 0.0848583 1.1396248 13.722597 10.713438 16.21545 4.523499 13.877841 -5.1764216 3.4256818 -17.770666 7.9567833 -0.69635856 9.139037 10.155198	N-(2-hydroxypentacosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
91666328	0.75437605 7.3926835 -4.7747126 -4.440488 -6.5039415 -9.859228 -8.539558 1.0561974 4.226111 8.206912 5.741433 -5.0114317 -1.125944 14.410544 5.4954243 -0.82865566 11.367822 -3.0813727 -16.332891 6.7011547 -2.283475 -14.017877 -6.4824047 -2.0213609 -5.2917056 -1.5319766 0.051356673 13.670855 0.18630823 -10.818189 0.80325454 -3.637105 -0.8864672 7.233572 9.502245 2.2727432 0.083349004 7.459915 -4.6068335 -0.66360915 -6.08869 9.320792 10.82907 -7.3958 -2.4808514 -6.9528294 2.7288208 -1.1792337 -1.342513 9.819009 12.144596 -7.3950253 7.338993 0.7562171 5.0362873 3.10972 -5.489169 0.7923523 -4.8571205 1.0092052 6.311539 -3.6023793 -4.160294 10.867214 -6.368005 1.225693 3.2536726 5.7861924 0.5404566 -1.7208529 -2.557618 5.614289 -10.104121 0.07303788 1.0511807 -4.6240153 -9.54928 9.633504 6.62359 11.229377 -3.2364304 -3.0411563 2.347742 7.097417 -0.8642986 -5.712935 5.1353655 -6.1369667 13.049711 -4.331864 -1.1720994 -1.5041095 -0.7618849 4.1038237 -2.7552366 3.819999 4.3094225 4.0658064 -7.7042446 -5.45592 1.2935953 -11.103532 -10.335623 -1.1383071 7.71496 3.268758 -2.448212 -12.459062 -2.0856469 4.9633408 -5.9965215 0.27266902 -2.3765342 -3.2879565 11.0607815 -6.376218 4.744965 2.7864609 4.5541887 8.385069 2.8153849 -0.16834427 -4.0350184 -3.048812 10.14701 -16.080294 12.675422 4.7475333 -2.8521163 8.627488 7.8243237 3.229963 -14.079133 6.640094 14.392077 6.275743 1.2531933 -1.2099149 9.546979 13.815097 -5.221401 -0.7078222 -4.6525426 1.9348238 11.4667225 -11.248269 -5.4269624 5.6072593 -10.147011 0.47442764 3.3542173 -4.298243 -16.19162 4.337864 3.6441584 -1.71405 8.671757 4.064787 7.454609 -9.434794 -8.048912 2.32808 -5.3585997 -3.7315314 -2.4636443 -1.6612566 15.594247 7.4054947 -13.79993 -4.5721755 4.210213 7.5628166 5.329313 4.095303 -1.7073108 -5.8108673 4.556424 9.806473 -3.6565385 0.37840304 1.1053998 3.819878 -11.217423 -2.7528708 1.85112 -3.2299433 -12.342342 5.5517635 0.6588047 1.1218797 9.537587 3.716248 1.6982949 -2.2202604 1.2986515 -2.4673083 8.485186 -0.98912835 0.95463896 3.8190534 -0.28067717 -7.925004 3.348281 11.031468 2.6789408 2.981655 5.9611025 -2.0779352 8.159196 8.0877495 1.0360454 3.8938 -2.5899491 -5.5151863 1.5787872 3.7097135 -2.4013264 2.1603413 2.0862513 -2.6826177 2.9086082 -6.8475924 -6.732923 1.6122122 -6.5433497 -6.1643543 0.170894 1.3839806 3.4287097 1.7432222 5.148058 9.083058 4.7839212 -5.179517 -0.6251156 2.7133017 1.5456731 -1.4798113 -4.440397 -8.079332 -4.335061 -0.3285724 -5.438096 2.2533512 -3.9146004 -5.0333166 1.8536719 3.011278 -5.209263 -5.4923553 2.7900019 6.2071953 -2.5905142 0.8981415 -0.46122485 5.897727 4.0770683 -4.5952787 2.804313 -0.72463727 -6.9890914 -0.6244755 -7.7658296 -1.8278308 -7.9665513 -2.8259952 -0.15363842 1.4115785 1.7026284 -0.5264057 2.1889682 -4.7530737 -1.1690321 11.32224 7.847778 -5.5409813 0.6292047 5.4445024 0.8490718 -2.176426 -13.188805 -5.7423043 -2.549617 6.6585793 2.2825816 -7.381549 -3.5640006 -0.7259394 7.565862 3.5639944 2.650632 -0.7280867 15.106473 -0.22233678 -2.333995 -14.102823 4.5512266 -2.1817887 0.66920614 9.170088	(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-acetoxy-15-benzoyloxylathyra-6,12-dien-3-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.
25201390	6.4499636 10.064934 4.835036 -12.036994 3.4085698 -10.487295 -5.2636824 11.653582 -7.3351088 6.0485244 11.892667 -13.241479 1.6953487 -6.2065206 -3.7678938 -8.450209 -2.3940418 10.14962 -15.983443 -0.9564302 -11.049005 -6.414792 -0.347156 -20.756989 -5.9289536 11.8540325 -0.19179375 13.661716 -11.250596 -10.007186 0.8018996 -8.963011 -2.5589616 9.594919 12.156715 9.513473 -7.8812966 24.192387 -3.3200583 11.829363 -6.8078756 -13.57749 -1.910714 -6.9092684 -17.65914 0.11082163 -2.9076056 5.532685 -2.408994 9.533022 15.424471 5.5552435 10.372219 9.843973 10.370086 -12.801758 3.0574632 -4.144719 -2.2180758 -5.3303084 -2.666501 -18.607521 2.1682005 21.178291 10.613438 2.0835466 0.022272646 -3.079495 8.766649 -2.54886 -1.0357502 -1.4545795 -9.951765 10.497781 -4.3605027 0.49828908 -4.790706 10.014339 2.4543056 3.3418956 -11.098214 -4.955786 -0.607933 9.741163 3.3843405 -0.16387774 8.766878 8.173045 21.000679 -10.190031 4.1997123 10.8505125 9.52279 -2.3987815 -0.71139896 -0.9942498 7.497137 -1.8345524 11.46596 12.095462 10.958162 8.616206 -8.8303175 -1.6612467 -17.969206 6.807473 3.9284365 -0.35815877 6.4752197 17.081333 -8.47374 7.700354 -13.383149 -1.7009305 4.5082107 1.3188378 -3.278146 4.136249 11.394539 13.842939 21.228783 5.0444293 -15.448277 -1.7979398 7.4361415 -25.666246 14.307344 19.65138 4.7679167 12.422449 19.541977 -10.891463 -8.120302 9.234857 13.806683 -2.7526727 9.892429 5.7051177 23.420671 0.58075476 -10.833405 1.2552887 -1.4235988 8.338546 20.405083 -26.373192 -7.0495453 20.812832 -13.838751 3.3891308 7.3768907 1.7873971 -12.709431 2.455556 -8.686675 7.481481 12.006809 19.894785 26.146626 -1.7568039 -18.090899 4.197494 -11.785691 -13.263655 12.902833 -0.2982666 12.223263 15.61559 -11.776075 12.8658695 9.916936 16.287294 -2.270675 1.1215605 -5.046664 -2.6429567 24.880186 9.459916 -17.604267 -22.258041 1.9717623 2.9864519 -8.830823 2.0310268 11.042959 7.196193 -2.6855104 2.056889 9.501682 14.762153 3.809813 24.065468 -3.5633028 -0.45891297 -3.12349 0.49536395 3.4334092 11.85921 5.846427 2.588659 -15.616628 -2.9502494 7.4090247 8.914772 3.9570048 -10.917821 2.1376777 2.2730443 1.5836153 4.815093 -8.55978 -3.0054605 8.326086 -15.075832 -1.1171432 -1.1899585 -11.40569 -2.3314428 18.597826 -4.284266 -6.980527 9.044249 -10.527332 9.222217 -30.963425 2.1880097 -7.9404035 0.9379046 -12.031197 11.054556 0.86432815 5.869973 -10.10975 -9.453606 2.2645764 1.5309005 22.293713 -0.8626163 -7.3275933 1.8315618 0.073324054 -4.2719035 6.037745 -5.8901196 7.6251197 4.843415 4.636613 -3.1313467 -4.9163637 12.123594 10.163973 -2.4261832 -2.2252803 0.8288863 2.8003628 -3.8349757 9.4946165 -14.470282 -10.694925 -7.0325985 4.068566 -9.438511 0.9629864 -8.462397 11.990966 -1.7461255 -1.1454256 -11.09324 12.851049 -6.6981807 -8.576384 -5.083597 5.750314 2.9757924 4.2551365 20.450893 -6.8274307 -11.891653 12.357171 -5.367929 -6.2369404 -4.217897 -7.586743 -4.5723343 15.210514 5.973589 4.3900714 -4.704069 9.908407 7.9875712 16.669167 5.090645 11.214904 -1.5680397 7.8311343 -12.887449 7.416308 -0.0023058802 8.011532 10.805266	1,2-dihexadecanoyl-sn-glycerol-3-phosphate(2-) is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is also hexadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycerol-3-phosphate.
44229184	1.6233332 14.916699 -1.0915701 -23.964209 -9.962049 -26.368397 -4.5561075 14.431769 1.4430115 24.572296 19.789488 -15.798829 8.563417 9.149702 12.382465 -22.35006 13.97577 -4.8301682 -47.636177 -4.8863215 -7.3661757 -28.675653 -22.172579 -28.552015 -18.412546 -0.06476183 11.047687 46.287144 -13.155275 -23.076628 -3.8557086 -4.2925544 8.628438 14.682244 38.715103 13.835226 -3.741884 22.464981 3.124463 2.7688417 3.6936097 -3.6231906 -1.6630106 -19.4603 -25.205042 9.70732 0.9350465 9.490213 -6.8007584 26.414518 29.91007 -12.875372 31.731453 25.814255 30.574532 -9.892824 -10.484093 0.2478011 -9.247513 -19.557962 19.036057 -21.983007 4.817003 31.26985 -16.49537 12.158398 14.045314 -6.8539314 22.98683 -7.158105 14.394388 16.05832 -42.643127 8.423613 -10.509164 -3.605413 -35.66177 14.117179 11.344509 -8.98552 -26.541979 -9.276652 -13.832252 12.633385 9.926711 -3.4496634 12.302666 -0.1311194 25.041834 -7.737276 -5.5001 10.9445915 23.265331 9.1346 -7.28521 -3.140944 26.246061 0.8295864 11.831738 -6.940258 19.607195 -1.3147262 -30.944216 -12.373111 -8.322718 12.460705 -5.5389385 -7.9605865 17.048317 20.598188 -19.560862 9.738674 -27.369482 -3.892802 7.316572 -15.790886 -14.346552 12.405654 24.493513 36.626606 33.37938 5.162629 9.153931 6.807473 12.736422 -56.94488 40.320297 33.259106 -13.390081 31.915297 17.16117 -0.82610923 -37.406002 31.454285 41.61177 -2.4635816 4.4745803 5.6244416 63.655178 34.71602 -22.050997 -1.9171519 -2.3986561 24.280043 36.21006 -68.22116 -10.4154215 27.375605 -45.98347 6.0375853 -6.8057384 3.8278556 -48.184277 17.708534 12.452886 -1.0413326 31.930742 40.926414 58.018482 -20.010155 -54.325672 11.833014 -18.019148 -24.540998 14.087378 -8.639869 27.80969 33.801743 -33.298676 7.460276 19.338036 37.326637 4.5291243 8.269735 -18.375946 -11.12082 45.596554 35.861717 -14.083549 -19.181776 -6.991244 4.1832876 -28.699522 -2.0251036 21.64219 4.89459 -11.0414095 -3.7859545 4.7289124 6.3440495 9.180655 40.232014 14.81943 -4.550693 0.37443933 8.813561 21.835266 2.6994567 5.054677 13.406418 -8.306274 -2.2750864 18.361725 28.839659 1.767628 -5.276913 7.4760456 -7.5547957 9.740362 11.330029 -15.949587 5.4986744 -4.8842664 -25.258854 6.636261 0.3147302 3.749879 -3.9152575 28.455223 -6.9363437 -3.0133739 24.453327 -22.215929 19.839191 -36.9315 6.38208 -16.982668 9.975713 -0.26304317 12.712362 1.328187 10.96516 -11.522098 -16.761032 9.453169 5.667328 20.56443 -17.459417 -22.735899 -25.627878 -3.1550238 10.697435 0.097302884 -15.831316 3.3291864 9.850486 2.2117262 -4.3048296 -11.413929 19.857508 12.849789 0.8559677 -2.0176723 8.206272 8.618314 0.86975896 15.1967945 -29.435516 -11.858532 -4.8074923 -7.6100416 -32.268867 -8.375652 -2.8510833 5.5910854 13.980426 14.551124 14.880845 23.023499 -11.28127 -12.316445 -4.16162 17.764156 9.226655 15.38704 30.791628 -3.0836163 -6.8573174 17.041672 7.2881517 -25.145197 21.312096 -16.074934 -5.6005526 26.086311 -12.4379225 -6.883878 -9.201768 35.74526 20.68183 31.636587 3.6387246 28.231098 2.5902414 3.2844858 -30.505266 -0.36495602 10.087753 16.388641 10.711639	Beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-) is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol.
71296168	-6.966924 17.08417 7.8141317 -4.192871 -3.264286 -42.883816 4.5322247 -0.8235651 23.112898 10.010808 2.2903852 -10.934179 -18.490854 9.447043 8.909587 -3.8850086 12.038843 -18.221928 -49.93892 25.220325 -13.218489 -36.914993 -25.486673 -12.357756 -16.89938 5.7452993 9.390259 15.340984 2.7994535 -16.011896 6.6974573 -8.765642 4.811959 20.62039 34.095173 3.612623 -11.589513 23.306524 3.7410436 1.7258391 -23.327484 12.048997 -0.2103962 0.750193 -8.781733 -0.097006336 -2.1598334 16.601976 -6.9789815 43.623913 18.7659 -6.063532 21.692402 7.202181 31.268726 1.8545496 -5.5627055 25.287964 -7.5209694 -6.274106 13.447773 -17.141619 5.348297 16.569286 -15.820781 -0.17502972 14.310065 7.8002357 -0.46726495 -14.703376 2.3376946 10.575829 -26.406078 7.1283545 -0.77858925 -12.4586525 -35.78064 22.910692 1.1719673 7.1232295 -23.530495 -17.637926 -11.685651 8.191869 14.263679 -9.277768 18.713032 7.047375 20.732012 -4.9662814 -2.5280743 -0.90831405 -0.6147299 11.706479 -4.8514237 -3.518956 19.516417 4.4148827 -3.6360998 -8.940251 22.701147 -2.9357383 -31.013132 -4.9013815 17.812103 5.6816125 -7.546129 3.9405115 2.9047852 14.511831 -16.622385 9.889772 4.3658557 -3.1782105 32.12194 -20.475403 -9.849238 13.95068 22.303507 18.012999 16.895756 7.9633994 -24.761923 -8.34338 17.457754 -39.191475 34.77115 22.173578 -25.557646 18.667141 0.87699074 13.62894 -32.94551 36.381714 46.68594 5.990428 8.004674 -6.73463 41.155727 28.800358 -15.904585 -2.1695218 6.178131 12.651823 46.7528 -23.384007 -16.147789 35.779503 -24.83009 3.5050373 13.750853 10.974736 -24.655836 9.98427 4.7015977 11.113337 40.80388 23.568283 43.03023 -10.4837885 -40.70855 -0.77992487 -21.229069 -2.3588207 10.662554 -7.0772943 58.85292 16.224209 -26.578192 1.3275158 16.31771 23.962557 20.340115 -5.309138 -8.423963 1.4050057 35.80659 33.110996 -9.118657 -6.4920707 -21.1871 2.0551305 -23.532816 4.9335556 4.236959 -4.488047 3.551341 -14.1997175 10.207892 -0.13089222 17.606337 12.981782 7.77666 10.874728 3.4402804 16.16519 8.847531 3.7695048 6.2823935 4.033862 -0.47497052 -1.5924711 12.505577 28.377094 11.773669 -2.7632062 -0.6608116 -0.6231118 0.78139865 16.306242 8.004061 -5.343757 -14.635477 -6.279815 -7.587729 18.328278 -7.88181 -2.035838 13.420233 -10.088978 -2.651364 2.1901898 -5.1015224 23.148848 -14.252253 -18.227808 -20.262789 11.757268 4.9092665 14.404437 0.51709014 6.4142637 3.0839715 1.0890074 -1.4063526 1.6496018 20.57526 -0.5439674 -31.875689 -17.050034 -3.8538432 -0.6872585 -1.5482101 -6.568692 18.686918 2.4305832 1.7233044 -13.851094 -8.440963 -3.10109 11.17976 8.068609 -12.5795145 13.745259 11.294836 15.677381 2.609673 -29.247856 -12.107692 7.64094 -13.553829 -15.600844 5.0722246 -2.88189 4.330186 -7.8595376 15.546583 12.514115 24.146902 -8.5646515 3.481038 2.509553 0.9345299 3.7112641 32.969513 30.084293 -5.8791876 -14.686317 14.390727 14.09254 -1.896028 -2.3664634 6.7276154 2.1316469 22.069342 -19.219858 -13.121806 -5.620032 26.195015 5.975269 16.300781 -18.0775 40.513374 -6.8220725 6.7455473 -37.47551 -7.217499 -8.54212 20.059412 11.236238	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is a linear amino pentasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3) and (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
135498233	-0.30965096 5.6230216 -3.5412488 0.4558829 -1.979137 -1.8763537 -1.9839727 2.5064025 2.146778 0.9740571 2.4161856 -4.201413 1.7220032 5.7393703 0.85836333 -1.4021506 0.09905636 0.61685854 -7.442263 1.9928381 -2.313092 -2.4645486 -2.4607131 -1.4563915 -3.506799 -0.56788266 -1.2376316 1.9723163 0.3994788 -3.413998 -0.41495708 -0.46120563 2.9099882 5.4166665 4.111775 2.9496663 0.26601994 0.85135776 2.2085152 -2.4945552 1.0084491 0.21283191 -0.6343488 -2.906331 -2.622501 -0.53754455 1.9721093 0.10806811 0.01413165 -0.21489435 3.1795216 -1.7010801 0.54540163 2.8929007 0.2903786 -1.1329374 0.34895378 -4.289754 -2.1806815 -1.1177658 -1.2118462 1.8898299 0.07089302 1.2644377 -2.9578652 0.05810727 0.30154246 3.922153 -1.2013069 1.3678389 0.3774 0.3734424 -3.2305257 -2.6940885 -0.70489943 -0.2994406 -2.0935535 4.269477 3.7927368 4.2808676 0.107030794 -4.29882 3.5168257 3.5159886 -1.6035233 0.63351256 1.4269211 0.54461235 1.6951755 -4.0748076 -2.278227 -2.0062852 1.0022017 -1.0079849 -1.2670839 2.2698483 1.6124738 -2.0549355 -1.2760767 -0.5636762 -0.6910093 -2.2985182 -3.6912024 -0.72924083 3.7265368 -1.3259706 3.083926 0.10459888 -1.1020755 2.3740196 -1.9721482 -1.2412766 -2.3336556 -2.801881 4.2774835 0.26118517 2.2116997 -0.6554706 2.8494558 3.5150306 1.6251868 -1.6404276 -7.2627997 -1.995779 2.9908824 -1.6290665 6.0328603 1.1863084 0.6005435 2.9941351 3.4137516 -0.7578205 -5.2559257 0.590653 7.0539284 0.292445 2.4512348 0.016400233 4.35465 4.934379 1.1563818 -2.054927 -0.49134892 4.3318253 4.2220707 0.22735867 -3.0409043 4.7236648 -3.4330292 -0.15318814 3.8408659 1.2846712 -9.750485 -1.0497968 -2.1529293 -0.8745662 5.6094418 1.3074809 -0.42009014 -4.7872434 1.1196775 0.11160129 -5.3787766 -0.34029296 2.108446 -5.4172163 5.535884 2.541289 -0.6717576 -0.57030076 -1.3678405 -3.441987 3.9711597 -2.88955 2.6311638 -0.7695626 2.213642 -0.26539576 2.894659 3.5421877 0.005719736 -2.117559 -0.07418714 -2.0453904 3.2558248 -2.2218459 -2.6418009 3.2269495 1.5419673 -2.0311522 6.5502696 2.3782241 -0.8877089 -1.9450889 -1.9138117 1.2948992 0.91699576 -2.230657 0.09662849 -1.722791 1.6321313 -3.932162 2.2201312 2.9095159 0.95996 2.8017342 0.7806344 -4.37121 3.7421253 1.7842522 1.4060053 6.428009 4.3929725 4.837101 4.9441633 2.3377616 0.7626347 4.0580173 -1.618313 0.753913 1.4521152 -10.633193 -2.0516124 0.2236209 -6.3151402 -2.7734933 3.2230353 -5.9332542 0.95554024 -3.9460862 -0.6273847 4.1645436 0.89916897 -1.5033028 0.27491456 0.85852885 1.8649901 0.41171175 3.6952527 -0.22590388 2.044252 -5.915352 -3.6497183 0.43424803 -1.1310441 -2.4438984 3.0504766 0.3690079 -0.036497295 -0.41224718 4.156712 0.85520166 2.33151 2.2923412 -0.073939316 1.9393648 1.2662625 -3.8570533 -0.11393067 -3.3877988 -0.5644328 -2.391335 -4.6324162 3.9169798 -3.194948 0.22141233 -0.3635627 -0.080052525 0.5650272 0.972391 -0.5843203 3.065995 0.3469531 1.4556696 3.7218742 -2.3726308 3.8459363 0.81567746 0.21910265 -3.0668135 -0.48198026 -2.8016577 0.18934911 2.1876214 2.9092126 -2.9921365 -1.6156435 1.677463 0.8503167 -2.4917483 -0.052863933 -1.1953725 3.9822447 -2.385297 0.6916026 -2.1948252 1.6146811 0.42109922 -1.4975924 0.1193427	8-oxoguanine is an oxopurine that is guanine which is substituted by an oxo group at position 8. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
34633	4.0244102 9.286735 -2.0824482 -5.590613 2.3442612 -6.4282613 -13.362286 4.1259494 -7.745421 4.421275 9.29254 -7.2030997 -0.48309603 7.0780725 1.0705316 -2.9477286 6.954865 3.144485 -6.1137896 6.3673334 -5.884271 0.92519796 -4.9184995 -9.177213 -0.8488753 -0.9135335 0.5727512 10.432524 -5.3029594 -7.7889395 -0.19560587 -2.308093 0.86215496 6.5294585 1.4438184 2.6218915 3.3815086 7.4449363 -2.4162683 -0.36555713 -6.0944996 0.31261072 7.0647035 -2.0263464 -3.850917 -2.3696845 8.096153 -6.583701 -0.8740363 -0.42216733 7.39527 0.12873217 4.7381234 0.8523158 -4.2439704 -0.21348763 -1.8255545 -2.8451731 -6.28792 -1.9314424 3.0106843 -1.7564409 -1.8985876 6.8974056 -0.7476929 2.7813365 -0.6294871 -0.876821 0.7800059 2.1535296 0.27232283 1.8692708 -2.5821826 0.3773658 -3.0670536 -2.197778 -3.4432714 10.234621 8.697117 8.661864 -0.67233837 -6.1501575 -0.25643414 5.7774086 0.7972573 -3.7791996 1.2980902 0.8814561 13.809046 -4.7746654 -3.0714207 -4.2790184 -2.1736104 3.0405135 -2.8460875 4.0329127 -2.599378 -1.74806 -6.426945 4.01496 -1.5717427 -6.066535 -6.2041426 -2.3938997 0.14414263 2.898286 0.47643942 -6.814014 -0.3173589 8.345199 -3.977353 -3.4413013 -6.9358125 -2.456493 8.08587 -4.933982 0.12761725 4.08578 0.79837626 8.542346 2.78059 -3.3602397 -4.7711887 0.8265571 9.898971 -11.4999 10.707764 8.602963 3.1374617 5.638536 6.161197 -2.5706732 -12.115493 8.326435 8.387644 3.351152 -0.7604947 -2.8000565 3.6404402 5.2260933 -2.932107 0.94755316 4.460046 3.9129148 11.581828 -7.071969 -5.4974093 8.580061 -7.7476196 2.609746 8.777941 -5.497695 -5.863072 0.38565677 -3.6317322 -1.4041352 2.2498312 2.892178 7.169409 -6.736229 -5.8503814 -2.6669421 -11.990369 -4.8082733 2.628655 -5.9600987 14.327259 7.3432684 -4.9625173 -1.7577647 -1.1664568 -0.8961415 7.592662 -0.5977597 4.1520457 -4.429216 6.1008177 4.1856627 -10.725394 -0.4376204 9.648321 1.5027083 -5.4062324 -0.28338948 5.7217045 1.7057197 -6.3525763 5.376367 -3.815782 2.5126843 12.863405 -2.1432185 1.5248194 -2.0329106 -5.3371034 -1.9114375 2.9774914 0.7129973 0.7635371 1.7132448 2.7452033 -8.790982 0.9599612 2.7763114 1.8304816 2.5021794 2.7145877 -2.3410435 3.357651 5.547182 -0.098498166 4.80616 2.8915706 1.6804427 7.493617 1.5249729 -3.4292653 -2.74329 -3.7097807 -0.6604706 7.2733536 -7.448418 -9.705361 -7.1614156 -10.279034 0.21626899 4.673621 -3.9951873 0.17272043 -1.6490744 2.2876341 6.7176037 1.8949702 -3.4979613 -1.0809231 3.7595732 -0.91841847 2.6420262 -0.8568007 -1.01986 3.953371 -8.656151 -7.1624827 0.5455711 -3.685516 -3.216984 6.5392528 1.5793092 -8.367644 3.9234376 8.354832 9.862745 8.701198 -3.2763822 -6.357147 0.44423857 6.602243 -4.3374763 -1.3788532 -11.43107 0.21887857 -4.133581 -7.027242 3.3025036 -5.8730264 -2.20062 -4.531761 0.76948345 3.839336 4.3497105 -0.7269097 -2.6753337 3.2937818 8.792188 14.287119 -5.5713563 -1.4208874 2.9534087 -5.440519 -2.1663709 -12.075385 -5.237081 -6.335867 6.076246 5.112287 -1.9695423 4.6083555 -3.554054 4.467399 -0.99472433 4.768566 0.63488555 11.462797 -3.9304905 4.730139 -8.652211 0.6618187 2.3089752 0.6646842 5.375771	Moricizine is a phenothiazine substituted on the nitrogen by a 3-(morpholin-4-yl)propanoyl group, and at position 2 by an (ethoxycarbonyl)amino group. It has a role as an anti-arrhythmia drug. It is a member of phenothiazines, a member of morpholines and a carbamate ester.
44419700	-1.2286649 3.1163118 -2.277177 -0.60317296 3.5567648 -4.618117 -3.6608474 1.694727 -2.7006688 0.72312355 3.4699817 -4.123284 1.3386657 9.436063 5.021207 -2.5980563 2.6695683 0.66473156 -5.762058 4.0035024 -2.5560133 -2.4037766 -0.17418371 -3.1561198 0.7592621 0.23894647 -1.2200056 3.792572 -1.4943709 -2.930975 -2.6028845 -0.8561712 3.6585011 1.5235305 0.53384215 2.4087648 1.0052397 2.5866122 0.10346623 -1.2013359 0.054833002 2.1024451 0.5441677 -2.9179227 0.55764925 -0.029029347 6.1103654 -2.9110713 0.7377099 0.28563094 3.2613375 -1.0003844 2.1158664 2.7151263 -1.6615738 -0.6392368 -4.4025025 -4.227411 -3.4276407 -0.18580553 -1.049579 0.9135437 -1.3665671 -0.24729508 -2.333088 1.892472 -3.6554556 0.05028364 -3.0619774 0.77132034 1.101566 1.4675046 -1.2558377 -1.6590067 -1.9461911 -1.7480366 -4.7822514 4.292731 4.625332 5.8973618 3.3763742 -2.7801483 -0.1370919 -0.15705675 -2.8480659 1.1421137 0.9722109 -1.700162 3.6927397 -1.2617791 -2.1052659 -4.1676493 0.1608426 0.36209315 1.3508321 1.1782802 -0.56710166 0.3603409 -5.9912887 0.33299103 -1.6374367 -4.0420995 -4.474046 -1.2717794 3.538051 0.8385123 2.0640593 -3.8957598 0.94869375 1.3570635 -1.4265317 -2.367661 -3.7833836 -1.6757704 6.8727064 -2.9147894 4.685163 -0.6607944 1.1279534 6.544965 3.8734398 -2.4646878 -5.070203 -0.35325733 7.0426235 -6.5090356 4.0908694 3.3928068 0.77090275 2.4693182 3.8525295 -0.42575473 -6.17439 0.20502701 7.6211877 4.2772617 -1.8937565 -5.8263273 1.8063699 5.9787526 -3.1846871 0.46521235 2.1662924 3.1134808 7.7983427 -3.2430816 -0.5440584 0.032061182 -4.5302777 2.103713 6.5979805 -1.6967576 -11.60556 0.82360804 -1.6599994 -0.300711 2.9311485 -0.69326866 1.5264252 -7.320827 0.7435324 1.1600517 -1.9309026 -3.075086 4.941965 -2.9653242 6.72146 1.9532331 -0.605244 -1.8959392 -0.7511755 -0.5729613 4.835413 -0.919336 2.9115543 -1.3234968 2.4103045 -1.2336016 -2.3933952 1.0312365 5.626055 -1.3960855 -3.9044669 -3.6010084 4.404863 -3.3962743 -7.2268915 2.3004534 -1.539042 -0.8953497 9.56501 -1.067589 -0.8443974 -0.51343334 -4.5083814 -0.7947458 4.040624 -1.7236611 -1.3903733 -2.009349 2.9730852 -8.460891 2.5172305 0.82864094 0.563867 1.7911968 0.15077998 -1.5332876 5.6059003 1.1500543 -1.5987301 6.892208 1.1693065 0.845611 5.044134 1.5603268 -1.1765211 3.1927898 -1.7065012 -2.977426 1.4786336 -6.880568 -4.308637 -4.0932817 -4.101342 -0.7172704 3.238791 -3.4298344 3.1690228 -3.278097 2.0010915 4.527937 2.841731 -1.5214133 -2.5914915 -1.0837836 -1.5170221 0.27455175 0.27121097 -0.73647606 2.2831645 -5.8924627 -3.7530525 -0.506968 0.0036493167 -1.6084872 3.6442118 0.7467312 -1.6166945 2.2529745 1.178332 4.936856 3.0309105 0.4503464 -2.102372 0.3291672 2.3532631 -3.6471806 0.17463428 -5.769191 -0.14188433 -2.6141362 -6.680087 2.6064074 -5.608621 0.6085753 -1.2625717 1.8929086 0.51836336 1.8319079 2.2514927 -0.4306159 1.5873495 8.215128 5.7050877 -2.0994911 3.9817138 4.745221 0.49442706 -1.4830049 -3.66238 -5.500646 -3.860832 4.4442587 2.4186804 -3.29582 3.1531553 -0.4837011 3.504086 -0.097612746 1.3286749 1.851107 5.499292 -1.9469104 2.7469807 -2.455658 0.16521123 0.81406283 3.323107 1.6953777	2-methyl-beta-carbolinium-6-ol is an organic cation consisting of beta-carboline having methyl and hydroxy substituents at the 2- and 6-positions respectively. It is an organic cation and a member of beta-carbolines.
52931145	6.4776506 10.823914 4.326948 -12.548615 6.4332557 -10.2757435 -5.6014223 9.453488 -10.501515 7.9277544 15.347048 -13.451091 3.9817152 0.91302633 -0.016790792 -8.862712 -1.6698356 9.366505 -22.095978 1.4293901 -9.753242 -10.372497 -1.9836676 -19.954727 -9.56744 14.263887 1.3638265 18.25373 -10.756918 -13.214396 1.191564 -9.9634285 -3.1878603 10.657339 16.531029 12.81942 -6.4031277 25.391237 -4.0682073 11.316879 -3.794081 -15.480611 -3.5483077 -4.910327 -19.420242 3.0500762 0.13951296 3.1200447 -1.6766872 7.376173 15.401671 4.855168 13.75528 7.4240427 11.161124 -13.8966255 1.9817034 -0.78322506 -1.3916938 -9.638918 -0.65159357 -19.154675 5.140008 21.680819 8.916275 2.779911 1.4589473 -4.105803 7.6885505 -7.8075023 0.5467327 -0.92950094 -10.661188 9.640561 -2.6115541 4.682488 -7.9405494 10.389708 3.8291001 5.4520645 -11.483423 -1.8960545 1.1875292 13.010353 1.8772016 -1.7056104 7.2392645 5.467061 22.860361 -9.589266 1.6562692 9.564909 12.591966 -4.1363378 -2.4077237 1.3591555 5.452041 0.62560016 9.505933 13.013028 10.511241 8.704269 -7.875757 -1.4492059 -16.380524 7.22145 1.5222287 -0.75488394 9.099505 18.61531 -13.092052 5.3552895 -18.660078 -4.160959 5.800385 3.8583581 -6.4728737 7.953881 11.046582 16.860277 23.74979 4.6270432 -11.220669 1.6471301 9.9218235 -34.297073 18.159914 24.221502 -0.38574716 15.841844 20.21303 -12.362493 -8.907236 7.7943106 13.553884 -4.136981 8.740932 2.8747084 25.975245 1.5314647 -10.078389 2.7987077 2.7574294 9.499656 21.935305 -27.75079 -5.7666416 21.79291 -17.508444 0.7194468 5.8465934 -0.8605747 -18.068306 5.1538706 -9.111323 7.149291 7.3099775 20.098747 28.228151 -3.3488653 -17.691235 8.785722 -11.5099325 -13.717304 16.97954 0.078160934 9.427206 17.769855 -9.215726 13.283424 9.760286 20.528704 -0.9158606 2.4811711 -4.534139 -1.1268187 29.661013 9.79506 -18.612377 -22.606472 1.7739891 4.8240743 -10.107109 -2.2269998 13.982694 8.307324 -6.230788 0.9446111 8.07194 14.735067 7.748971 25.331581 -3.831772 -4.242349 0.5643703 3.1216447 2.922095 11.065207 7.91701 2.905415 -10.877169 -2.1554747 6.135414 4.636882 6.5647125 -9.348109 0.77759606 -1.8037318 4.256765 1.810761 -7.652923 -1.4107689 7.47873 -15.291623 -1.5359051 0.13878733 -8.510984 -0.9983119 17.368341 -6.3354006 -6.2785835 11.996924 -9.1227045 6.6095223 -30.24673 1.1958541 -11.4327755 -1.0337547 -8.292999 12.375981 3.3381526 5.3420734 -8.304332 -9.524363 4.7963057 -0.86304873 19.479628 -1.8113079 -10.833404 -1.6822708 -1.6924776 -3.779266 7.0161095 -7.407309 8.255054 6.914552 1.1696339 -3.5081506 -5.9307055 15.352719 9.562677 2.6479871 1.5671661 4.5715446 3.2500818 -5.9386907 11.935269 -11.642853 -12.381968 -9.192094 6.7327857 -9.96902 -3.56511 -9.60098 13.8134575 0.6623758 4.6156664 -9.7318125 14.651593 -6.7253733 -9.350951 -5.0720763 4.301005 2.4992316 4.7075458 21.23189 -5.190986 -7.1124907 12.790151 -7.6608186 -6.5432463 -0.7269707 -7.5297804 -0.63715076 16.677711 7.52367 4.0199003 -3.2944884 11.375036 9.396807 16.03248 5.812791 11.1809025 -4.491489 8.897204 -11.543115 2.8388982 5.472277 7.328645 8.622397	N-(9Z-hexadecenoyl)sphingosine-1-phosphocholine is a N-hexadecenoylsphingosine-1-phosphocholine in which the amino group of sphingosine is in amide linkage with a 9Z-hexadecenoyl fatty acid. It has a role as a mouse metabolite.
11953899	-1.5469545 14.756082 3.9990194 -3.5597582 0.93572015 -29.88027 -7.8402195 0.57710356 9.309267 6.5061994 6.5726852 -10.279204 -7.1316924 14.183438 7.4794307 -3.364456 8.641374 -7.2273426 -37.220566 18.006542 -8.765274 -16.795805 -11.878971 -13.342537 -13.849114 0.98411334 2.2080398 15.795575 0.6365449 -10.78835 2.6458263 -2.797114 5.4862347 11.713134 23.42287 1.248631 -0.68222165 13.297656 2.6415815 -1.5391811 -16.196564 7.1718407 -0.5008874 -2.2476933 -5.271867 -4.6359863 5.523589 3.1433291 -3.2337768 23.303442 16.890194 -2.211157 9.756112 0.99227 12.634754 -0.99994737 -6.913832 7.235234 -6.0049124 -1.4263994 1.0188814 -8.296592 -1.1548053 10.428576 -6.808535 3.3556023 3.471259 2.5598967 -0.19380464 -8.863019 0.9371308 9.553265 -12.237008 7.372432 -3.5538452 -6.820748 -24.826715 20.613604 2.7895095 11.027931 -8.268069 -11.215703 -3.6956763 4.945521 1.335896 -6.347694 9.51706 -0.31076282 16.41714 -6.4592385 -2.5587938 -11.149543 -0.6678184 4.6775174 -1.2734561 -6.867269 10.318371 0.79614186 -7.363659 -3.736897 10.992867 -2.8140326 -17.801327 -3.1080322 12.292581 8.64431 0.6168065 -4.166074 2.741744 6.2989783 -8.341286 1.0976908 0.3297983 -6.302344 23.309763 -12.920297 -3.1638823 9.573692 13.493653 11.627567 13.011489 -0.26807022 -16.064947 -7.0052977 13.279338 -30.026134 21.822853 15.165788 -15.564129 8.777404 2.3161569 2.8857036 -19.172647 16.857763 28.913721 8.362696 3.8510609 -10.401727 15.092247 18.172356 -8.151152 2.829203 6.903734 6.242017 34.19782 -15.134152 -11.009447 19.295033 -18.30681 3.260775 17.931883 -1.4073517 -18.044024 6.5804105 -0.1599585 9.828394 19.362053 11.188041 21.841589 -11.790373 -21.388727 0.9256678 -8.256567 -3.3422198 10.485932 -4.3402066 41.635796 13.703659 -12.178508 -4.230154 7.299298 13.069089 14.116045 -4.13887 0.2313153 -2.0252457 18.856262 9.283228 -10.774315 -1.6380728 -5.30037 1.3660185 -17.31877 -2.4172816 5.195528 -2.5537364 -2.4817731 -9.771507 1.1639855 -2.2886198 15.625489 4.1283517 2.257614 4.3468065 -2.5225031 7.275574 8.036012 2.3652 4.0091376 2.249691 1.8803605 -6.934731 8.772767 16.515747 8.91597 -2.126612 -2.8327317 -2.7940764 6.000567 9.383335 1.6120486 1.9491585 -7.869778 -4.3221655 -1.4631876 11.958416 -4.4394956 3.4037557 6.7296476 -10.197086 1.3331963 -8.118687 -8.179531 6.855932 -9.981677 -7.8830175 -7.434126 2.114371 6.6293197 4.154171 4.883072 13.304729 5.195014 1.3556595 -6.723456 -0.17489477 9.797238 0.33493927 -16.696737 -8.348939 -3.9412243 -8.762604 -3.2915072 -1.8108805 9.999193 1.520222 1.497033 -9.175184 -8.912332 0.06966324 3.9074833 10.366991 -2.373929 5.1600184 4.1367455 11.352389 4.105837 -22.072977 -6.2918067 -0.24863517 -11.231265 -7.9876394 -2.0502477 -1.1395953 -2.7100754 -6.5502086 8.2680855 5.655537 10.15107 0.6223138 2.7102158 -2.6801414 1.5407537 9.8258095 26.310163 14.001613 2.6469767 -1.0983804 7.0710845 5.852767 -6.820724 -12.228171 -6.17316 7.1486006 12.291141 -10.0372 -3.1460037 -9.0395155 15.650088 5.427844 5.389496 -3.4340184 25.973074 -3.4253645 6.9293423 -20.724596 -1.5611655 -3.9833932 10.60556 9.248774	Anthemis glycoside B is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. It is an anthemis glycoside, an O-acyl carbohydrate, a disaccharide derivative and a nitrile. It derives from a trans-cinnamic acid.
24755502	0.18482849 3.4795752 0.6738243 -2.1407812 -3.1956213 -5.7706532 -0.74799424 1.1164974 -0.79708904 0.5598872 2.994847 -3.5787206 -0.043204002 -0.2331496 -1.1708555 -0.48110676 -1.3815379 -0.39554927 -4.9778905 2.362081 -3.9899282 -4.5409327 -1.5683405 -3.4104383 -2.2320619 1.1410952 1.613099 1.5846599 -1.2884164 -3.115416 -1.0374143 -3.0150864 0.1131402 2.3959885 1.9126923 3.0036807 -0.78098506 2.1831198 -0.6622313 5.095599 -2.7896717 0.14302117 -0.57247776 -0.39446595 -1.9935483 1.5356499 0.2838692 0.82576895 -2.6088257 2.1504364 3.9173129 1.2008762 0.19169515 1.9675936 3.0028853 0.71188813 1.0032182 1.2521281 -0.34156218 -0.2911554 -0.22398913 -2.286926 1.3672867 2.3612063 -1.8767191 1.4310116 2.8665342 0.70413446 -0.08765663 0.38122964 2.0632465 3.2788553 -2.4632556 -0.67643714 -2.552333 -1.3708315 -2.6154149 -0.4833168 -0.17048621 2.5396814 -2.6575344 -3.3459156 -0.5971136 1.121955 1.0999513 -3.2613447 -0.4884283 3.383222 1.8594745 1.0977788 -0.42367005 -1.3602839 -0.8569029 2.2674146 -0.642401 2.6305556 0.88053095 -0.7196068 -2.8498662 -0.11834972 2.3717074 -0.6911767 -2.7733858 -3.1489048 -0.35480207 -2.0364954 -2.9327738 1.3344972 -0.64209247 0.7842162 -0.715599 -2.8059528 -1.3739324 0.301822 1.6538397 -0.6108612 0.10064894 1.4777235 1.8671584 1.5508541 1.2980337 -0.052126583 -2.9090493 -1.6472263 0.2934307 -1.3499405 3.3216164 4.887967 -1.2537609 -0.30400434 2.5370364 1.3011584 -3.3856196 1.4224945 3.5313725 0.08559397 -0.34575212 -0.7782143 5.7944818 -0.6763355 -0.97525823 -0.14494728 -0.22379631 3.189828 4.8910046 -4.726853 -0.72538334 1.4324497 0.7521826 0.4638169 0.01429829 0.22718689 -3.8021839 -0.27848792 1.8096025 1.2041479 4.183399 1.3403721 1.8687388 -0.20771097 -3.5289035 1.1555561 0.09108424 -2.5428636 0.32079 -2.8223162 5.0239162 0.7213842 -1.8707551 0.80499685 -0.7070832 2.6551588 1.4932277 -0.24644001 -0.9422101 0.019923463 5.281944 4.087224 -1.6770365 -4.447506 1.5656313 -1.2720151 -4.541163 1.4993051 1.039693 -0.0039402246 -1.8499198 0.10565466 2.0872982 1.6012231 3.0855057 3.887686 1.9514215 -1.3818592 -0.93369156 1.2917513 2.2133398 1.037333 -0.59056795 -1.869856 -2.315588 1.0715923 1.4583098 1.9777031 0.7546433 -0.8374147 1.4778711 0.8157621 2.7602649 1.7789317 1.8842093 -0.85587746 -0.44626993 1.0451047 2.1070974 0.9837041 -3.5041673 -1.0796475 2.490907 -0.30668962 -0.63153076 1.2349162 -1.4000819 2.1955497 -4.5802474 -0.6092812 -1.1673005 1.9538063 -2.5728016 1.9522064 0.81156516 2.7791812 -2.0772557 -0.18807009 1.6813314 -1.7635695 1.1150725 -1.0243673 -1.5036644 -1.0827202 0.4884555 0.12220437 -0.21181266 -0.13927774 2.8415792 -1.775281 -1.2791318 0.37698165 -1.7053802 0.51821136 3.4743998 1.8256767 -1.5955038 2.7802289 -1.2396424 -0.26535374 2.1375346 -1.8339103 0.9584953 1.243046 1.1831163 -2.8022304 0.06338987 -0.7943196 -0.94015455 1.170845 2.1684299 -0.08256507 3.0247996 -3.097998 0.791954 0.3012092 0.34033483 2.8551738 4.238491 2.1433058 0.40415448 -2.0970109 -1.7253107 -0.7833351 -1.5430588 -0.14787447 -0.27843225 0.48042268 3.7745543 -0.8545519 -0.27379087 0.4542886 2.0314255 0.72741795 4.8848586 -1.1267601 3.2970722 -3.8509216 -1.5334228 -3.455158 -1.8311591 -0.057411805 4.1626673 1.202457	L-tartrate(1-) is a tartrate(1-). It is a conjugate base of a L-tartaric acid. It is a conjugate acid of a L-tartrate(2-). It is an enantiomer of a D-tartrate(1-).
72551578	3.7503395 7.8455048 2.8231237 -6.276883 -2.9086194 -5.3830423 -6.1583757 0.98356265 -9.95358 8.472492 13.105492 -5.4478846 4.228744 1.5789547 1.6433959 -4.096818 5.6375165 6.0824494 -10.693527 2.651192 -0.778302 -1.4328005 -0.4655432 -9.32188 -5.2296386 5.7765512 2.715029 11.9593525 -4.488234 -6.3026714 -0.9606605 -6.750781 -3.8868484 3.9828818 14.4747305 7.257718 0.19784726 9.720479 -0.45748207 6.3780494 2.2656322 -10.579469 -1.6451278 -1.0102037 -8.259693 4.5119896 0.16865106 1.8427016 -3.770659 4.013682 8.650551 5.8483443 8.357494 6.3164554 2.445086 -5.729046 -1.4663408 0.9164727 0.41491532 -4.455742 0.7873608 -8.874829 -1.5724188 11.357375 2.6588993 1.0181847 2.465705 -0.6799391 5.1554985 -11.70482 5.341408 -1.6942397 -4.1406603 0.6728232 -2.194615 3.4583929 -3.1171198 8.9192 4.4764776 2.1893988 -3.6898775 -0.103915565 2.5926843 10.258729 2.3288536 -0.34680283 -2.361227 0.5252913 9.541529 -8.466086 1.4273674 3.1951892 8.547237 -3.321235 -3.337162 -1.4441537 -0.97155064 1.1374335 1.0255144 3.7845182 4.2540135 1.0687486 -6.0467362 -1.8218269 -8.5295925 5.861484 -0.5201919 0.97172236 6.005369 6.761818 -5.1717534 1.2038144 -11.543755 -5.3565907 -0.6953268 2.222778 -8.036915 7.312918 6.381477 9.701167 15.3124075 -0.0704079 4.242283 0.99651206 9.198829 -19.00385 9.184388 13.773833 -6.170928 10.874475 9.795155 -8.74162 -4.465647 1.9954076 8.420328 -4.0266986 3.8542569 -1.1580412 12.362346 4.8662925 -3.1248772 0.45872614 4.059041 5.214536 8.877578 -15.214403 -3.899907 10.463408 -7.850166 -0.8798711 -0.7390481 -2.1617618 -10.496528 1.4832778 -2.2251036 2.1549082 0.2816276 8.14252 14.541187 -3.1834562 -11.963059 6.447714 -0.817454 -5.3208447 9.884725 0.40046152 1.7457948 10.423611 -3.5472894 6.3942347 0.010415152 6.166792 -0.11471807 3.6050432 0.29720795 2.450845 11.271876 2.7125027 -6.1155763 -4.8181453 0.6579328 2.6263633 -4.4465823 0.10946815 7.0866094 1.601795 -3.6233437 -1.5217612 4.201991 6.832218 2.6694088 11.2902155 0.9329707 -0.99119055 1.7738861 7.112914 6.9308167 4.354737 5.927938 2.5374246 -0.7511957 2.0486085 3.095652 0.7402648 4.109924 -5.492414 0.78455406 -5.095108 3.2156303 -2.5038176 -4.2570615 3.2109535 6.871932 -10.14616 4.6258593 -5.403985 1.2552137 -7.915684 6.1161327 -4.543647 -4.00793 10.300337 -6.681225 4.259643 -16.383175 4.9468327 -7.8240094 -1.8157755 -4.6239557 4.588275 5.33883 1.5181196 -1.0474973 -5.058185 3.0245118 -0.025042541 10.863923 -3.539718 -8.224378 -6.1420007 -1.9357408 -1.6643894 0.9049794 -2.8105068 0.35423303 5.0279293 -2.6823955 1.5514579 -4.3144703 13.325749 10.221409 1.8343861 -1.1826735 2.3767488 5.044965 -6.1219907 10.753622 -3.4925754 -9.451415 -6.4183016 5.146156 -5.5445395 -3.5540645 -3.736929 2.1077833 2.5936165 7.8585625 -3.8978226 9.156921 -2.8905761 -6.0644298 -0.77957124 0.91468936 3.4321449 -1.5578918 13.972714 0.59671736 1.7768961 6.942055 -5.303428 -7.666168 6.9477754 -4.3877854 0.8691796 8.040337 7.7306695 1.4921774 -5.612442 7.278737 8.201081 5.1040783 2.005197 5.0815163 -1.0172341 4.6623716 -0.86343896 2.402669 1.3999918 1.6466374 1.6352173	20-HEPE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 20-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a HEPE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 20-HEPE.
91848827	-5.865283 11.66516 6.0188184 -0.40770406 1.7741146 -37.022446 3.5438352 -0.40974143 20.904636 8.504976 1.4970938 -9.315076 -16.178522 10.445576 10.477776 -6.2438784 8.230889 -15.530074 -41.988388 20.822168 -11.890198 -27.093966 -19.26607 -9.914865 -15.156192 2.520366 4.90749 11.641371 0.23411044 -10.447199 2.905256 -3.3192394 5.0125513 17.090872 27.743296 2.386629 -9.419512 18.821966 3.9648001 -0.41795397 -18.12286 8.184626 -1.4530842 3.6227758 -6.9757333 -0.58343816 0.23162894 10.758264 -3.0447536 37.483498 12.92427 -3.9651887 19.361544 4.8011155 25.713894 1.6568508 -8.328288 17.68193 -6.924703 -5.295824 9.29907 -12.7853 2.0276442 9.57202 -13.219668 1.0435234 8.724689 6.621209 0.005968334 -11.9438 2.633835 7.0480733 -17.5252 7.064448 -0.8057997 -12.217482 -31.135853 20.698175 0.43486828 6.326188 -15.712911 -13.623573 -9.55107 5.9545054 9.556122 -5.017063 13.142474 5.715571 15.339139 -5.4326015 -2.3299663 -0.21603128 -1.928612 8.265315 -3.1652768 -8.007869 18.280958 3.0627034 -0.7029239 -5.2481837 14.163088 -0.42124915 -25.125795 -0.4757942 15.273041 6.3400135 -3.9328647 0.5064779 3.9052286 9.509278 -16.40621 10.326486 6.287553 -3.9527605 24.701094 -15.772167 -6.717446 10.507424 16.658302 16.555511 16.991686 5.928102 -20.498219 -9.04074 13.454195 -33.065804 29.874283 13.347317 -20.590855 15.198868 1.0376248 7.375597 -21.420414 30.127968 35.565147 7.1489496 10.590329 -6.687823 28.074598 23.804039 -14.879714 -0.6901552 5.7790513 7.4758625 40.458363 -14.208203 -14.240441 29.113438 -21.238728 2.9454427 16.043028 5.0853143 -14.55686 5.5493274 0.61637807 10.35684 31.69918 16.7593 34.93395 -7.0420384 -32.16853 1.5958676 -17.198465 0.13751444 10.144471 -5.251663 48.188248 13.045475 -21.02366 -0.36131918 15.99143 20.03754 15.698302 -3.6739767 -5.7764044 1.4138665 25.767483 24.76721 -5.873079 -4.3536124 -17.888771 6.8301406 -17.62231 1.3298153 3.0899138 -4.1540284 4.6627774 -13.155892 6.8593507 -1.22161 13.227896 10.356826 6.2917285 12.139167 1.6739386 10.997161 5.3733673 2.3380015 3.2371948 3.5620573 -1.0710583 -6.112229 11.413865 24.327873 9.313056 -0.625278 -3.2769296 1.6688653 -0.16274622 15.373508 2.1852863 -4.9377694 -13.409585 -6.4578276 -7.7731075 15.135789 -4.550567 -1.4067372 7.7003574 -10.44507 -5.0955653 -0.32588515 -4.0199757 17.117128 -7.15733 -17.318832 -16.382887 7.9795384 7.962225 9.952434 -0.013877362 6.5324707 4.107454 2.8870072 -3.7874782 2.7168667 19.619083 -1.2241203 -26.009655 -11.155771 -4.725722 -2.2717957 -0.70393115 -4.34343 13.303953 4.0066986 4.967083 -13.610332 -5.730658 -3.7689846 5.624377 7.1579595 -9.739177 9.526452 8.774705 13.9584255 0.6381627 -25.773516 -10.655973 5.9279165 -10.965843 -11.831684 5.1260467 -2.1516871 3.0968904 -9.09349 11.606944 11.054155 16.845404 -2.9642818 1.7413089 0.29570702 2.417707 4.4460382 27.692797 23.477661 -2.9065547 -12.645992 14.572797 10.413677 -1.3805306 -4.6361356 3.8713765 2.6634254 19.647291 -17.418646 -7.6860094 -6.629736 22.558231 6.255021 12.330816 -12.683693 31.890335 -3.724608 7.4181385 -26.701921 -5.406048 -6.4413075 16.374453 7.5722985	Beta-D-Galp-(1->3)-[beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc is an amino tetrasaccharide that is beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 6 f the acetamidogalactopyranose group has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. It is an amino tetrasaccharide, a member of acetamides and an oligosaccharide sulfate.
1730593	-2.1171308 5.1575975 -4.9820557 -0.5194162 -1.0682546 -2.417022 -3.6497564 1.6007361 -3.9990687 2.5743923 6.9791684 -6.565014 3.0145693 9.596811 4.178177 -1.9547633 2.0749252 1.2031231 -9.308705 4.3658476 -2.5424855 -1.5145698 -0.06309566 -5.068615 -0.88141227 -1.2747471 -1.5630741 6.0247116 -1.0990585 -7.6119213 0.31652313 -0.33836338 1.1523077 5.0596547 3.483363 3.0353441 -0.09932037 3.0761657 0.024496347 -0.9735452 -0.64130795 1.8375667 2.8490193 -4.7562175 -1.6293334 -1.4273851 5.568562 -4.386896 0.5814391 -1.188478 5.998543 -1.5755237 3.474796 2.4343133 -1.9975528 -0.09391287 -2.3091161 -5.2783914 -2.5543447 -1.9591638 -3.8692532 2.3278477 -1.5592227 4.700033 -2.9902587 1.8012861 0.20504147 -1.2022457 -1.2429128 0.19985583 0.6040274 1.6375185 -1.9434236 0.8106765 -1.9423652 -2.2327733 -4.876502 6.169367 7.246502 6.443991 1.3010542 -3.4653578 1.3617785 2.4388025 0.45782793 0.064726 1.1466752 -1.6839958 7.781168 -4.6543126 -2.185757 -3.232876 0.7616467 0.14041352 -1.193934 1.8912764 1.1380494 -0.7603766 -1.4859669 0.4066135 -1.1626922 -5.545888 -3.8338382 -0.34720504 1.5947392 2.8843684 1.4176954 -5.730884 -0.54339045 3.641236 -4.209066 -2.8606184 -6.824272 -5.4945574 3.3054876 0.022411682 1.7615969 2.390537 -0.30671656 4.4507117 2.2609985 -2.1382718 -3.4493163 0.4698867 6.017378 -9.046961 6.78132 5.3196077 0.6621437 3.942398 5.931965 -2.465986 -8.468076 1.5944738 6.2690873 1.9782727 1.0964912 -2.3758674 1.3990957 4.258607 -2.6717305 2.2990203 -0.1520994 1.7588942 8.079549 -3.3794887 -2.1239128 3.5599 -3.905733 0.46533358 6.4052844 -4.5741754 -10.11737 2.9152243 -2.207523 -2.265311 1.8333706 -0.30828565 2.088233 -6.5886736 -0.6116256 0.8862436 -7.139307 -0.045910552 4.785258 -3.8463626 9.196303 6.912945 -2.3049543 -0.78148824 1.2043175 1.4347007 5.27452 0.975255 3.1998978 -3.8722527 4.2051406 0.39268893 -5.1552744 2.4537706 4.2594824 -0.24548167 -5.1051645 -3.2251139 2.208714 -2.2398658 -6.8084965 4.2789445 -2.789222 -1.4021219 6.8656707 0.2433871 2.7325227 -0.9358032 -0.6379349 -0.7863242 3.2236912 -1.5878984 -0.046091646 1.6750991 3.561113 -6.37901 1.4882269 -0.13393842 2.8339474 1.2878304 -0.065611735 -4.5637403 3.3059647 0.7082559 0.19045088 5.8358526 5.7780657 1.9778469 5.634846 2.0832675 -0.62694055 4.457586 -1.2067866 -0.8120363 2.7077954 -7.6250567 -4.679619 -2.0087113 -6.5626245 -1.3663062 4.355346 -4.0317664 -0.21168253 -3.3447535 4.0615664 8.184744 2.0872335 -2.2830553 -1.7330105 0.27608448 -3.978841 -0.1704435 -0.43726373 -1.7942231 -0.14914316 -5.74455 -2.5282118 -0.61101127 -3.0141861 -0.055448383 3.592573 1.1427945 -4.366693 1.863557 3.3737237 4.1215544 4.370843 1.240902 -2.9040284 -0.26020676 3.5337188 -3.444276 -0.9964824 -5.8493476 0.26409918 -3.0266864 -6.4163833 1.6777692 -4.767617 0.3021496 0.67808926 0.7983349 1.933515 4.2854614 0.04000801 -2.98632 1.0280076 6.975425 6.7080708 -3.7359889 1.9351827 5.4285746 1.1568487 -3.9286306 -8.928018 -5.387981 -6.0688205 6.324542 3.2232711 -1.7556008 3.8547082 0.05527286 3.896617 2.560295 0.5699713 0.8143567 6.600497 -2.4142191 3.3403795 -4.2750173 1.9770632 3.0994449 2.108957 2.1558876	3-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is a member of the class of thiazolidinones that is 3-[(dimethylamino)methyl]-1,3-thiazolidine-2,4-dione bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, a tertiary amino compound, an aromatic ether and an olefinic compound.
70679234	-0.86080945 4.548615 -1.1395981 -3.4689546 -1.9565974 -3.6787572 -4.066255 2.5091712 -0.8294017 1.4986515 3.2448668 -4.96477 0.1027958 6.0825257 1.422437 -3.0897584 2.247381 2.34738 -5.8071456 1.2117519 -2.3499832 -3.2501307 -0.9551221 -4.238749 -0.12423166 -0.55213714 -0.3911426 5.243392 -2.4296987 -4.325706 -1.9049152 -0.20549193 0.91724026 1.4201226 1.7346945 4.0198174 -0.5266826 1.6917596 -0.84941876 0.45497134 -0.7189933 -1.1155171 1.3888382 -4.700477 -1.1358161 -0.68328 4.3075066 -1.895626 -0.42178378 1.3729188 4.4515214 0.20333901 1.3168852 3.7248573 -2.574865 -0.48898602 -2.0945303 -4.528865 -1.8711642 -0.17724212 -1.8530304 0.22431174 -2.737938 0.44417292 -1.2038178 1.6809764 0.9284781 2.8374865 -2.1539958 3.5441206 1.5899744 0.84206295 -1.3802531 -0.69626653 -1.5054337 -3.0239575 -3.5126514 6.494562 5.6217103 6.563206 0.2711203 -3.2986927 1.0342199 0.8696168 -1.0650427 0.5169131 1.6005236 -1.6966304 5.776925 -2.9178352 -1.2696357 -2.71438 -0.10885913 -0.8742088 -0.79785794 1.6281768 1.4495041 0.26568016 -2.9803648 1.4112844 -1.5249252 -3.211616 -5.8182297 -2.2155843 3.3632247 0.012032747 1.1321194 -1.6000466 1.0827025 0.2371352 -2.2107713 -2.9276073 -3.368888 -2.201038 5.023567 -1.7183455 1.4042025 -0.88876027 1.9231281 5.4862924 3.5555253 -0.91519266 -5.2330904 -0.49917775 5.1119466 -4.591819 4.38842 2.9651487 0.12692031 1.1054674 4.828368 -0.88852733 -5.373197 0.037090763 7.8286633 3.6527188 0.21730962 -2.638404 3.33103 6.1117277 -3.692547 -0.08164331 -2.7165139 2.8313396 6.112812 -4.352007 -3.051526 1.545521 -4.1332397 1.1167617 7.2776127 -3.1533458 -10.675049 1.6042334 -1.1158783 -0.36833596 4.092172 1.4530821 0.034368195 -5.000272 -0.9356805 1.8182398 -3.115081 -1.9440857 4.507053 -2.3643777 6.425833 2.353763 -1.6762979 -1.6711264 0.024308719 0.084876314 3.5557985 -1.9640679 -0.584381 -2.454237 4.51392 1.0248895 -2.4133296 0.96217215 3.4414973 -1.6844915 -5.263537 -2.7785144 0.5274778 -1.1490225 -4.3595257 5.453394 -0.71156955 -0.92917395 2.9436235 2.40349 0.31107813 -0.30751327 -4.704566 -1.3962839 3.1304479 -1.0831767 -0.58022547 0.24350443 -0.7315101 -7.4103594 1.3162299 3.761807 0.90152293 1.7207121 0.2737892 -3.331871 4.13458 0.66710144 0.3605349 6.8394985 2.0055203 1.4198426 2.7247958 -0.8934032 -1.29863 2.782985 0.9514261 -1.7625504 0.42519176 -5.029865 -2.6069496 0.13914876 -5.6694446 -0.642495 5.4448376 -2.7142498 1.7065723 -4.9987345 1.9497722 4.970192 2.8823614 -2.456163 -0.8947169 -1.353979 -0.5118906 -0.49798554 2.3860095 -0.96201146 -0.9657825 -6.329578 -5.196326 -0.24709868 1.2436401 -3.1848247 3.646212 0.034093615 -1.9273431 0.28989884 3.4542048 3.1643612 2.3544145 -0.9406275 -0.9912311 -1.2315426 3.822075 -3.5830972 0.70554936 -4.9344125 0.30339456 -5.199087 -4.1338778 2.8019009 -1.970554 0.4953574 1.8838904 1.3991623 0.61589396 1.5206034 1.3103825 -0.23883095 1.7926705 7.01612 6.9458084 0.96601945 3.1453276 1.8146356 0.12336689 -2.349821 -6.32544 -5.101336 -4.0742617 3.6663673 4.747542 -3.6043055 1.3490356 -0.28303194 5.6624136 1.3649805 0.3944697 2.2015483 5.038734 -1.7148609 2.140975 -4.635278 2.7698045 0.8858564 1.607655 5.769942	3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate is an organic anion that is the monoanion obtained by the deprotonation of the 2-hydroxy group of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is a conjugate base of a 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione.
174734	2.2003894 10.79407 -3.151647 -5.0246425 -6.3320017 -12.86249 -7.8198156 -0.6682723 3.8364213 5.24869 11.795387 -9.84641 -4.686618 17.508154 4.7510757 0.23976044 16.413366 1.7576009 -24.370972 12.251817 -2.9989161 -11.59947 -7.3232784 -6.6077313 -5.3827176 -1.8638415 -0.95037 19.173008 -1.404227 -7.016861 3.1225717 -2.9598255 3.3462505 12.006801 13.364125 1.8496705 -2.095772 9.871388 -1.5973619 -5.9857335 -7.447853 3.9039164 3.0983613 -9.372855 0.583684 -4.4646764 8.444575 -5.4844484 -0.09752123 11.20839 12.043602 -5.2893586 7.264862 4.663086 1.4135259 6.6789675 -8.907167 1.2651117 -8.025793 -3.5012355 0.3758716 -5.355916 -5.896407 14.130717 -4.8664474 -2.7182176 4.409154 7.794311 -1.5189633 4.189576 0.61523676 1.1409293 -7.0897083 1.0360043 -1.4209881 -6.4688673 -13.562692 20.298332 12.744958 15.005451 -8.46537 -8.407788 -2.5785847 8.738843 1.231285 -8.166676 3.53377 -7.0375414 19.466476 -7.5942116 -1.5911597 -4.6303005 -5.251343 1.6200887 -4.7902246 7.1937447 2.5553482 0.5457539 -4.2105117 -1.424697 7.0568957 -14.1100445 -17.121256 -3.9131715 11.588569 4.8856072 -2.590586 -7.091913 -2.980619 6.1153812 -7.801251 -0.43867302 1.8783255 -2.3213146 19.344341 -9.064596 -1.5207146 0.14824288 8.826953 10.694791 6.937956 2.0877082 -11.513283 -2.21999 13.59298 -17.370018 16.637573 8.196057 -8.949258 8.644802 3.6015253 1.1381971 -21.355736 9.396069 23.127537 7.8571625 5.5796022 -2.2742112 11.177252 17.27173 -6.9472423 -2.0365524 -2.155753 5.599657 14.1369295 -7.882328 -11.902006 11.682677 -13.112248 2.2558632 9.526346 -0.26682746 -20.054996 4.3807464 -2.3731859 4.644964 14.381554 6.252845 3.7128406 -9.331368 -12.865267 0.36145556 -8.991594 -2.301294 3.4246404 -9.72519 26.964952 11.384421 -9.759189 -8.137786 -0.38905644 5.7981896 10.592358 -6.2668076 -1.8969299 -1.8809581 8.691702 7.348795 -5.5954986 5.314728 -1.5819446 0.08584348 -12.093563 -2.3124762 3.8198874 -4.8463087 -6.7483454 4.2692394 1.9231174 1.4763091 7.722203 5.1112747 2.5589702 -0.111487895 -7.006271 1.6452441 7.64851 -3.908033 2.237848 3.257288 5.354068 -7.1550236 6.019232 10.950241 7.668139 2.0801864 0.5666206 -2.544056 5.505669 7.8311334 1.6522393 6.904507 -4.1748986 -3.9127114 4.977489 3.2920387 2.0518382 3.5309575 0.0006609559 -0.8416635 4.5564036 -10.024744 -3.3648272 1.1089218 -9.243081 -7.1725454 0.9076208 -4.717883 3.2951531 -1.4895467 5.773328 8.3216505 3.9407072 0.21459271 -3.3659227 3.4378057 -0.91857654 0.48041278 -5.8273683 -9.504557 -1.3971379 -12.41156 -10.759606 -0.19788279 1.3290666 -4.9895635 4.3128366 -0.664745 -5.2364187 -2.9918275 5.938877 7.177913 5.66213 3.4920864 -0.059834726 2.8035376 5.583155 -14.411708 2.0417464 -4.305902 -7.4359255 -9.043787 -7.560529 1.5805185 -5.9517913 -2.9622726 4.238297 2.3271067 6.6945963 2.5161016 4.1230354 -3.3056998 0.44485235 14.55856 19.863308 1.3738489 3.6664271 2.1403615 -0.5880585 -3.3532586 -17.91844 -11.287118 -10.72509 8.681896 8.627003 -12.470468 -2.9821825 -3.7481108 13.988334 2.9959989 2.2154531 -4.194661 21.145248 -3.2245245 2.4763496 -16.605505 3.2071388 -3.515104 6.8565187 12.5887	3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin is a member of morpholines, a nitrile, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an antineoplastic agent. It derives from a doxorubicin.
21981466	1.7520062 2.3400946 1.1445085 -4.1521153 -0.018246755 -4.123802 -1.1132343 3.6405485 -3.2114124 2.2768786 3.34848 -5.7401633 0.72459924 -2.1281693 -1.9731746 -2.81871 -2.0211854 1.9691176 -5.161363 -0.039040774 -5.001811 -4.107174 -0.7046007 -7.7307777 -1.7239783 4.2754993 1.2702535 3.9695768 -3.2257402 -3.7257009 -0.08968674 -4.1277847 -0.580469 3.3679564 3.7539084 3.335049 -2.6676934 6.992319 -1.5112476 6.150123 -2.0332353 -5.148041 0.07738908 -0.97907466 -5.239749 0.6279864 -1.4093816 1.6997051 -1.0240597 3.8757508 4.8840756 2.135736 3.104218 3.8636336 3.131678 -3.1110113 2.0147219 -0.98759174 -0.07528633 -1.1642388 -1.1816462 -5.844127 1.3296238 6.3647275 2.9712489 1.169192 0.5462039 -1.1408824 1.3729608 -1.1827301 0.57232916 -0.24823105 -3.367877 2.3115108 -2.2872825 -0.047507048 -0.7956232 2.2104638 0.33981305 0.887206 -4.236274 -2.1323025 0.08230697 3.2112575 1.5646926 -1.4790363 1.843819 2.8324952 5.9187474 -1.8389931 1.3478938 3.128129 1.723618 -0.48061687 -0.045266747 0.73411095 0.7705297 -0.424273 1.4742571 3.703493 3.4042194 2.3746235 -3.3381755 -1.6471279 -4.477212 2.2664404 -0.016568437 1.2920059 1.3195609 4.7613072 -2.9345996 1.7199447 -4.1571093 -0.40601254 1.6111257 -0.9470135 0.09879255 1.9987961 4.177228 5.07284 6.6379976 1.7703823 -4.4546227 -1.0500627 1.4066496 -6.938644 4.2494774 6.8528233 0.6237385 2.301189 7.110848 -2.9324615 -3.3763814 2.5939004 4.235573 -0.6090723 2.330153 0.9759063 8.375176 -1.0427644 -3.6057415 0.56803936 0.067040145 4.0122356 6.657614 -8.250063 -2.034507 5.073689 -3.043518 1.2617611 0.9433955 0.18787906 -4.752427 1.1413805 -1.7987835 1.4820462 4.5090303 5.1074433 7.00753 0.24684869 -5.8629065 1.8353341 -2.719978 -4.902482 3.9134364 -0.7797411 4.0823865 4.4069004 -3.274857 3.9711146 1.7225536 6.2673373 -0.77696764 0.55786973 -1.2568069 -0.87948525 7.7672915 4.1587143 -6.3553066 -8.911189 2.0237327 0.66980386 -3.7386322 1.5065967 4.0100055 1.6744189 -2.0095809 0.6694226 3.4616852 5.499263 2.253796 7.947998 -1.5453765 -0.6444886 -1.2810427 1.0924942 0.6985054 3.8530762 2.0760953 -0.077098 -4.113049 -0.2893624 2.1263921 2.4916184 0.6915099 -4.0014806 0.8599445 0.6291093 1.0720346 1.5134937 -1.7757099 -1.138531 2.3211818 -3.9660628 0.8171021 -0.21100867 -5.1664696 -1.7501758 4.1862783 -1.9653573 -1.8623645 3.1728315 -3.0370893 2.9104908 -10.398726 0.56047606 -2.5343804 0.33684164 -4.2776856 4.09971 -0.012294352 1.889616 -3.1222115 -2.5234785 1.5099508 -0.52101624 5.9546 -0.35852855 -2.162656 0.60572594 0.12599678 -1.3266739 1.6116916 -1.2381485 3.0352592 1.0817893 1.1656415 -0.7090128 -2.8598084 3.4756608 3.88212 0.3422026 -1.1154475 2.6481612 -0.16300893 -1.6247188 3.7276495 -4.418315 -2.7750947 -1.9059751 1.4210836 -3.2187817 -0.392208 -2.4697797 2.504263 1.0038288 0.77725327 -3.1468322 5.294931 -2.1685834 -1.9102709 -2.0295238 1.1111253 2.4789534 1.8976762 4.8299856 -1.155249 -2.1771677 2.846688 -2.4015052 -3.323045 -0.8963249 -2.4158108 -0.9207766 5.8243556 1.690831 0.80039036 -0.59139895 3.6374373 2.8394434 6.2118254 1.7103274 4.158316 -1.7020106 0.8693371 -5.309082 1.9942591 -0.38394612 3.5217519 2.6960554	2-hydroxydodecanoate is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxydodecanoic acid. The major microspecies at pH 7.3 It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodecanoic acid.
70679051	1.4976034 3.0739331 1.3008589 -5.2262216 0.8329759 -4.0243134 -1.886472 3.844551 -4.0826983 2.3027098 4.2556458 -7.1680546 0.28030124 -2.7663262 -2.648978 -3.03312 -1.4492306 2.228403 -7.511213 0.5228408 -4.553922 -3.7433944 -0.8855183 -8.048502 -1.275877 4.876582 0.38732052 4.1790705 -3.825488 -4.5642934 1.0057335 -3.7501903 -0.14909813 3.907225 4.3138814 4.0065866 -4.0186796 8.754672 -0.9773252 5.6744614 -1.9660621 -5.2527165 -0.5049617 -1.7103837 -6.624891 0.5050337 -2.0246692 2.7051558 -1.3124852 4.8080807 4.3186088 2.1197526 2.8501523 3.372173 2.6474707 -3.6582422 1.8132762 -1.2168722 0.10281964 -2.4745722 -1.9583464 -7.065128 2.6889052 8.671447 2.1879528 1.1425405 0.5320936 0.34224418 0.9884065 0.11314291 -0.42751095 0.1551108 -3.4008636 2.7271225 -1.9909467 -0.38186097 -0.52051973 3.468644 0.5167259 2.0074368 -5.1951933 -1.8486336 0.0047545284 4.922971 2.3360388 -0.7536795 3.0134046 2.7820597 7.944721 -2.9885316 1.3682534 3.835238 2.1986194 0.2432224 0.55301756 0.61490256 1.2501884 0.11070758 2.1888356 4.378343 3.9415839 3.2462099 -3.2250419 -1.0557592 -5.10383 2.0392678 0.99233854 1.9625086 1.5737584 4.7683587 -2.7920706 2.244337 -5.362014 -1.1105239 1.4654081 -0.9827175 -0.061346233 2.940881 4.0061703 6.1045 6.125032 2.4884384 -6.1796618 -0.57389665 1.7449554 -7.9770827 5.043171 7.0365834 1.1996757 2.8395858 8.093197 -3.2456472 -3.0309336 3.6743538 5.3144875 -1.2695334 2.2323277 2.2037196 10.080086 -0.49713397 -4.4386606 1.1152326 0.64673096 3.8425753 8.224081 -10.08749 -3.9338722 7.4850183 -4.9935384 1.8376936 2.587255 0.302225 -5.011929 1.9034077 -2.985118 2.707203 5.1762366 6.9068274 8.929754 -0.87619716 -6.5588713 0.9920908 -3.7991962 -5.218871 4.479043 -0.47985154 5.621948 5.41585 -2.933187 4.5075207 2.0591993 5.6671624 -0.15420488 0.27645838 -2.1847432 -0.5109702 10.36031 4.564315 -8.321848 -9.631212 1.1575202 0.24079397 -4.0711775 0.8456123 5.6344647 3.1214168 -0.9683559 0.24076794 3.8053865 5.4766445 2.369619 8.420559 -1.3093989 -1.1581813 -0.9161261 1.4456161 0.8179687 4.590863 3.0122175 0.21981898 -4.5529 -1.3647202 2.6905057 2.558961 1.7276121 -4.4908066 0.6258364 0.63461983 0.6318642 1.3639423 -1.9015232 -0.24313189 2.8404098 -4.7925353 0.27400786 0.20151338 -5.0155387 -0.7369245 5.9260745 -2.3173227 -2.540407 3.8616602 -3.4250393 4.1866436 -12.328619 1.3490742 -3.8111994 0.3217819 -5.2616315 4.8835273 0.25174093 2.2860372 -4.314147 -3.3798864 1.0033406 0.8405862 6.8413315 0.092453256 -2.4667914 0.064117715 -0.3313446 -1.9563367 2.4698236 -1.0922369 2.350063 1.091191 0.8869783 -1.655268 -2.6129572 4.3817444 4.3595243 -0.011605337 -1.4160976 1.3169453 0.9322785 -1.8625107 4.2223887 -5.648103 -3.3605995 -1.9463925 0.5398708 -4.8666544 -0.097209334 -2.3772352 4.485111 0.035369515 1.6328393 -3.317601 5.490933 -2.7038915 -3.7024336 -2.1045682 1.1607912 1.3756201 2.1423833 6.423187 -2.4030337 -2.8400252 3.7330942 -2.6570108 -3.9606993 -1.1146399 -1.662235 -1.2757353 6.5399995 0.95818746 1.0368792 0.25616106 4.832076 2.9261692 6.787567 1.0723957 4.7827864 -1.0406113 1.8071179 -6.4863844 3.2941139 0.29516268 3.1668477 4.0429535	3-dehydrotetradecasphinganine is a sphingoid obtained by formal oxidation of the 3-hydroxy group of tetradecasphinganine. It is a conjugate base of a 3-dehydrotetradecasphinganine(1+).
50986200	7.234765 18.979736 6.0116177 -9.12723 4.677094 -24.823086 -4.2420053 16.654655 5.7451754 14.754879 17.476389 -13.590315 -0.7392903 7.1674666 6.4217486 -11.947877 6.2041497 -1.4606143 -32.36328 10.3527775 -20.103836 -20.37217 -19.605644 -17.94071 -16.922102 6.6016526 5.585232 20.067818 -8.56369 -16.701563 -2.202412 -3.3754053 2.9159336 15.255155 19.622692 9.497332 4.2825503 19.752909 0.5512386 5.6636405 -12.42856 0.14985546 -3.4838867 -9.733446 -18.328201 2.18107 8.432854 -0.47880828 -4.389387 8.734108 24.041557 -2.4385715 15.042571 12.34552 19.796587 -5.307512 2.3984544 -3.128541 -9.348705 -12.985726 7.112575 -11.971255 9.111915 13.891045 -5.4295826 0.3548755 9.070803 1.0409532 6.968647 2.375194 2.6841722 9.262709 -21.846462 7.3491573 -2.8106892 1.9133663 -21.186354 6.9483657 7.2153296 5.0180187 -9.885897 -12.091904 -2.8844025 8.040221 3.9614258 -3.111404 11.887414 8.118772 15.53752 -8.243659 -5.1216516 -0.20519644 8.222964 4.5472865 -8.382945 0.45844227 16.861343 -2.5018456 5.583752 1.869843 10.404375 7.3274984 -11.973345 -2.901182 -4.331413 -3.210103 -0.19727936 -3.7856958 9.1529455 22.076878 -18.743769 -5.047346 -14.872405 -2.6015604 14.933584 -0.57279766 -2.7354898 1.3600014 14.156958 15.065847 20.324087 -3.2263658 -21.570412 -0.6005558 11.623411 -25.999342 30.397272 17.735338 -2.719218 22.125128 13.716966 -0.09189668 -19.890858 20.165867 26.27436 1.9741874 6.970361 0.5977086 31.033056 17.886429 -1.6481242 -6.7970166 2.6884196 18.614695 27.667898 -27.242756 -4.4834466 26.013792 -24.068031 3.1385558 13.189224 1.7579436 -25.299109 2.3677332 -3.7068763 4.5301323 19.083555 21.806456 25.409403 -12.421488 -17.369322 3.7538786 -19.912424 -13.310434 9.043876 -13.027525 26.583845 13.780863 -20.917042 -0.2319392 7.9894967 14.696878 11.707538 -5.867422 0.35798132 -7.706357 26.177588 13.009017 0.016228706 -7.454648 2.7020123 -0.8638491 -9.949504 -3.2125072 12.949427 1.1468481 -5.6350093 -2.4714103 3.0138292 -0.1510309 15.570876 15.412076 3.8712068 -3.7472298 -7.785821 4.397716 5.216135 -2.870707 -2.6296277 -1.0975077 -10.575223 -10.752671 11.8433 18.59252 2.1136441 3.375553 3.8504417 -3.4171286 13.815929 13.79361 1.0520298 3.2218683 -0.011661239 1.2490659 0.6953809 10.756847 -3.8456175 5.76436 14.262348 0.09616376 -1.9927813 -4.4462423 -10.936229 8.423515 -18.272507 -8.562043 -4.265628 1.3954623 0.117676914 -1.7266475 -0.79090726 13.752699 -7.247352 -8.6098995 2.883933 2.0569437 18.600143 -6.4630446 -4.0072746 -6.6142426 8.22881 1.7579958 -1.8917084 -7.7227015 12.060848 -1.2141737 3.0417895 -5.4249234 -4.618997 0.27821285 15.029716 8.194289 5.62692 -0.22208007 -2.723745 7.2263265 6.3270636 -19.526741 -4.439323 -5.3300443 -1.2585762 -11.508261 -3.3781207 -3.4013038 6.345516 -1.8090632 5.928228 5.5739307 10.520646 -7.3797126 -1.3506101 5.972423 15.957636 2.2156804 22.120403 5.4112687 -1.1732986 -12.5182905 0.4531573 3.7248836 -0.9113391 -3.7236323 -9.68293 -0.54244417 14.107694 -9.111506 0.020351117 -8.011615 10.214801 -3.9819155 19.744268 1.1957498 15.507174 -6.2168164 3.7176428 -18.5685 -2.2369647 9.754751 6.8214273 8.804725	7-methyl-3-oxooct-6-enoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 7-methyl-3-oxooct-6-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 7-methyl-3-oxooct-6-enoyl-CoA.
91855664	-2.7205634 10.919741 5.469082 -1.1669551 -0.24084258 -24.124563 1.375636 -0.66049016 13.67615 4.162468 -1.1073431 -6.596859 -12.386601 9.438108 5.4356565 -2.5318673 5.8716187 -8.917895 -29.724106 13.787656 -7.484801 -16.709246 -12.9792595 -6.4750257 -10.821141 3.8242266 2.4406369 7.1693892 2.0231793 -6.3286524 3.447147 -2.9838605 2.9240403 10.193758 20.908333 -0.19800319 -6.1812387 11.958199 1.4397712 -0.2872193 -14.076994 3.3110132 -2.7104473 0.863309 -3.7555296 0.15135595 -1.5015212 8.938961 -2.0563843 25.053291 7.901691 -3.2920663 11.188324 0.65675753 16.149527 0.9346868 -3.8173444 11.658468 -4.4791446 -2.721471 4.294243 -9.68776 1.5179477 8.01995 -6.1820436 -1.6648872 5.636699 5.372656 -1.8701605 -8.867461 0.4734554 6.3705354 -9.186986 5.0466366 0.5481861 -7.147672 -17.873495 14.230809 -1.3168777 2.92851 -9.768615 -8.350486 -4.995142 2.9110599 6.387241 -2.4078255 11.934468 3.7882087 10.072947 -4.179568 -0.5642155 -2.5300477 -1.379349 1.9808952 -0.7813867 -5.062045 8.668003 4.217 -0.28705755 -3.7935996 11.137213 -0.9276946 -15.967209 -1.2704458 11.913063 5.054037 -0.9229552 5.1077056 2.1726654 3.7322524 -7.9201612 6.516713 5.707126 -3.3554225 17.600744 -11.212758 -7.1090975 5.5452385 12.593482 8.953293 10.794532 4.6114697 -15.55695 -4.298429 6.2774453 -22.120173 17.157051 10.254472 -15.118145 8.327599 -0.33607966 4.4748178 -13.110135 17.596056 25.833069 4.9016066 6.3330145 -3.6294594 17.571726 14.959416 -10.499994 0.039256293 5.820575 5.252528 25.765032 -8.494698 -9.070279 18.028381 -14.429013 2.7833939 10.933847 5.0814724 -11.592155 4.0252647 -0.36114168 7.855783 22.196188 12.18636 21.770327 -5.4232893 -19.773094 1.2117066 -9.310056 -0.85454875 6.8895254 -2.4718184 33.4198 6.6760345 -10.567813 0.3813057 8.575218 12.5913725 9.348756 -4.1836715 -4.269984 2.449034 15.067393 14.51125 -3.8832405 -1.373528 -13.345025 1.6512349 -12.322337 0.35033116 1.9508938 -4.6215224 5.5764894 -9.414961 4.9444933 -0.6861891 7.4665046 7.0806437 2.1105464 8.439751 1.1041796 9.576571 2.9312017 1.7536035 2.3350198 2.1495235 2.6693091 -0.5587856 7.2073 15.280349 7.6908813 -1.4547904 -3.7180047 -0.36009428 -0.48154807 9.4265175 3.9846582 -2.2388728 -9.639956 -4.227687 -6.5584006 9.321414 -2.3450882 1.1584269 6.4486647 -8.363768 -2.7287095 -2.8336003 0.6887993 12.543898 -5.913385 -12.331226 -11.033606 3.5851011 5.2719 4.8758526 1.0745732 3.322242 4.1714835 2.6985676 -2.109489 -0.1111428 13.671917 0.16522337 -16.34013 -7.8028326 -5.016578 -3.2760682 -1.4797456 -1.7762945 12.161102 3.3541248 0.7783359 -8.254348 -2.997447 -2.110155 4.877507 4.288943 -8.060075 7.218946 9.189434 9.230822 0.29986274 -17.835035 -8.276343 5.40206 -9.039132 -7.40259 4.382857 -0.111728474 2.6820374 -5.0886235 9.029588 4.864103 11.012971 -2.2413094 1.6423844 1.330258 -1.2286656 -0.24987406 19.005838 18.902428 -1.1190531 -8.509405 7.963754 7.1667523 1.7039301 -3.5430567 2.194724 0.22973067 12.685547 -10.134072 -8.624977 -4.639465 14.837989 4.450553 3.987397 -6.8523297 21.297346 -2.6921418 4.640941 -17.371265 -2.842906 -5.43752 9.79086 4.796101	Alpha-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galf is a galactotriose consisting of two alpha-D-galactopyranosyl groups and a D-galactofuranose group linked in sequence by (1->4) and (1->3) glycosidic bonds.
91850734	-2.3271275 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.2751307 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187665 17.737724 0.6898062 -5.2229047 11.170491 -4.5837946 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849636 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.5749354 -4.065649 17.140242 16.221905 -10.916313 0.7550254 5.9930053 4.4381943 26.932388 -7.2063165 -10.398538 18.721073 -15.5276575 3.4320884 12.275757 4.8924317 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.24226 -21.038948 1.776036 -9.642932 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962124 14.157764 13.696691 -2.9476354 -0.74037 -13.8894005 2.8463154 -12.124666 -0.4190532 1.3232123 -5.320441 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778345 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.65585315 -16.437561 -7.2368507 -5.533235 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.5699902 3.8585749 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.997363 -9.8645935 -7.671033 3.9322753 -0.30997434 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336341 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-beta-D-Glcp is a glucotriose consisting of three beta-D-gluopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-cellobiose.
30951	-0.7156833 3.3584256 -1.4696785 -3.1427727 -0.01414001 -2.356296 -4.5253897 2.6029515 -2.8353505 2.061828 4.036771 -3.9451454 1.1865349 4.107448 1.7563711 -0.65198654 3.8930566 0.034110278 -6.7773232 3.1367202 -3.6370225 -1.9336284 -0.46541232 -5.803946 -0.59851545 -0.3643538 -0.334673 6.0040374 -2.0659552 -2.8182397 -1.3138763 -1.9699389 2.712438 3.0950625 0.7374686 3.829301 0.9968858 4.101671 -0.2960081 1.1038208 -2.8267696 -0.43052226 1.560234 -3.1371922 -1.4602512 -2.5203772 3.7166371 -3.1875107 -1.4991337 3.080027 3.8514426 0.19121055 4.6241245 4.137718 0.84132963 1.4737182 -2.4785643 -1.0961889 -2.177854 -0.4145967 -0.44060138 -0.9744115 -1.246007 5.2459936 -0.63167125 0.7440105 0.97207624 -0.69697297 2.3120248 1.2447621 2.0833738 2.5345206 -1.0754073 0.8927217 -1.4885995 -0.63834 -3.3685782 4.490634 4.927744 4.556701 0.041246504 -2.6845205 0.39789787 0.54926115 0.50539553 -0.70606846 -1.4830425 1.034891 5.448541 -1.3228831 -1.6257586 -0.67162067 0.9718788 1.8231837 0.91873074 0.8479886 -0.035106353 -1.2299057 -2.8061867 0.24978001 1.5387747 -2.3022778 -5.061422 -2.9974582 -0.40041143 1.2188094 -0.061840802 -2.7741117 1.5280944 2.464472 -1.4691355 -2.680545 -4.8394136 -1.6162456 0.5843191 -1.9377053 1.0997629 0.79419494 0.13343124 3.559181 2.5249474 -1.5133638 -3.1259673 -1.354256 3.5870993 -4.9537683 2.6845584 3.3061216 -0.7540279 0.1919603 2.7381427 -2.3030562 -5.4131083 2.9069 4.4323196 1.7002425 -0.75999105 -1.4162402 4.973605 2.092553 -2.1532269 -0.55294967 -0.19669345 2.098739 5.828558 -7.529887 -1.7238972 3.0178638 -5.356473 2.405439 3.2160137 -1.8021271 -6.751079 1.3582642 1.0122412 0.69887346 3.7741172 3.2723234 3.1862836 -3.3974247 -3.3423946 0.33354723 -2.816276 -2.3590152 2.6507342 -2.4308655 6.391523 3.175335 -1.8764431 0.084722124 -0.09810744 0.2952709 3.5197375 -2.4583578 1.7897229 -1.8539318 4.8456593 -0.8248626 -3.0860927 -0.043566316 4.459407 -0.30703202 -2.9572601 -1.0076134 5.659911 0.6464405 -5.154833 1.1469966 -0.45218444 0.63842255 5.7690196 1.1846344 0.23510142 -1.3750478 -2.8113775 0.52761745 2.652739 -0.23489183 0.94966424 -0.81984985 -1.7164493 -4.227851 2.2645617 2.1181452 -1.0699062 -0.946589 -0.9504521 -1.9998965 2.1339402 1.4970382 -2.6037183 4.715022 2.0793676 -1.7308664 4.4348226 -0.86816525 -2.49088 -1.4044046 1.8190075 -0.6860426 2.1907468 -1.0176758 -4.7598834 1.7815105 -6.4496126 1.1777529 2.3483298 -1.6481706 -0.94999564 -1.7029021 1.6738101 4.007206 1.5864166 -2.926355 -0.57735753 0.87715775 2.4571948 0.2184779 -1.8295624 0.026361607 1.1764656 -2.5945075 0.46572033 -0.4190582 -0.12223263 -1.6870322 2.3235621 0.073585704 -3.1946423 1.4158548 1.6788918 3.442403 1.6120014 -1.6281235 -2.2009563 -1.8722184 4.0096993 -3.6498368 -0.114547774 -4.4963303 0.5461759 -2.6417086 -2.3077974 -0.2552986 -4.406142 -0.20668703 0.41106734 -0.23221178 1.254091 1.7573334 -0.8693365 -1.2162143 2.075955 4.841273 6.1060085 -2.2001023 0.6053325 3.7621863 -0.4642503 -1.1644975 -7.2267165 -3.9529867 -4.0887403 2.628413 2.6199307 -1.4059957 2.2317257 -1.6066515 4.4395175 -0.59297633 3.2090998 0.942629 4.701153 -1.3199358 2.604191 -1.1634449 0.9667231 1.3390604 1.1513811 3.8328633	Alclofenac is an aromatic ether in which the ether oxygen links an allyl group to the 4-position of (3-chlorophenyl)acetic acid.A non-steroidal anti-inflammatory drug, it was withdrawn from the UK market in 1979 due to concerns with its association with vasculitis and rash. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a drug allergen. It is an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes.
10922936	-1.2944523 2.9105396 0.09648952 -1.7480762 -2.5465195 -6.2886105 -5.407503 -1.0969726 -1.9424794 2.7058315 10.253265 -6.5517764 2.3936698 9.034005 5.0529885 -1.5733427 4.323782 0.16421016 -10.01966 5.5300384 -0.3931377 -3.246491 0.57310945 -4.195591 -3.8923206 -1.7352265 1.108615 9.507142 -1.4580172 -3.0550506 1.9219708 -1.9186032 1.5561619 3.8458562 4.4797344 4.4832993 1.0029949 2.090935 2.702431 -1.1261947 0.5417218 3.4049113 -1.8380924 -5.435529 3.0476985 -2.8423486 4.347296 -4.367467 2.1430016 1.9163082 5.6219687 -1.6953588 1.9130033 2.8944857 0.69099253 0.8615525 -3.919246 -1.1265955 -1.3934178 -2.1799676 -2.1816912 -0.27095643 -3.172759 4.584853 -0.5687572 -0.78856885 2.269484 -0.7274236 2.7881458 -1.2057035 3.581833 0.29020047 -3.1803663 1.3670537 -2.5222058 -1.6016867 -8.26316 8.089467 5.50373 6.9914727 -1.8053279 -3.0563574 -0.9873082 2.057428 1.8225813 -1.7770003 -4.699532 -3.6845977 8.064635 -2.2139919 -2.4426277 -1.7752697 2.7892475 0.7331877 1.1449676 0.6652662 3.3478866 -0.4497692 -0.9900224 -0.9536694 2.2702725 -5.487626 -4.0925364 -2.2123983 -1.5039656 3.4922643 -0.5231329 -6.6836305 3.1735544 2.0942247 -2.5593834 -1.825675 -5.9790974 -2.0642002 3.5854383 -1.044887 0.080181435 3.5545616 1.4369781 3.695968 4.5788884 -0.8953225 1.7244974 -0.53865457 5.655274 -9.654557 6.7397304 4.2684712 -4.242502 2.6933737 2.454244 -0.044587687 -7.5667768 2.284241 5.825527 2.6017473 -0.3702668 -1.7949113 4.905962 6.4783297 -3.1373503 -0.39985898 -2.5876937 1.7447728 6.3967843 -8.812081 -2.4612324 1.4222718 -2.940798 0.18021265 2.4068203 -1.0687469 -9.128966 2.1986365 0.9564763 2.1784172 2.257677 0.24324548 5.1745367 -4.5937495 -6.663944 2.63206 -0.059864134 -2.6306944 7.384908 -1.7705506 4.779932 7.752195 -3.987227 -0.9139208 2.3922076 5.326685 2.4092765 1.0792975 0.6297988 -0.5145024 4.7013016 3.3363123 -3.577826 -0.9173514 2.9287908 -0.24710733 -5.725932 -2.6469696 1.6724641 -1.9220537 -6.3051558 2.0418935 -0.47884345 0.85341907 2.2610273 0.8663501 3.7327623 -0.74728966 0.51817155 1.2004058 4.6709933 -2.117643 1.9444848 0.73167133 1.6639049 -1.0717995 1.9117047 2.0641062 0.1599983 -0.32954434 -0.71248007 -0.6486445 3.74389 1.6480849 -2.3421402 3.0850306 2.1785774 -2.640757 3.8330243 -0.40792337 0.43941996 1.3038825 1.2865103 -0.12736705 2.409533 -0.8841003 -5.799234 0.5342972 -3.9625697 0.30605423 3.4733691 -0.6557301 -0.006384209 -0.6600838 2.9762533 7.397174 0.3133764 -3.3274617 -0.35865137 0.41267714 -1.7655723 -1.7347215 -2.855703 -2.6313639 -1.0813279 -0.97708297 -0.015500054 -1.7373526 0.11705285 1.041179 0.75104856 1.1490875 -2.47704 1.7998722 -0.6278762 3.3403797 4.122099 -0.22254145 -2.1307998 -1.9938943 1.4645529 -2.3097951 0.30695155 -3.2374437 -0.12277364 -5.118961 -3.586644 0.25844473 -4.6326203 2.247767 0.16021231 1.1462687 1.4293871 1.8557613 0.22565083 -4.5306973 1.402353 5.9958444 4.049596 -1.1106143 2.7204282 4.138891 3.2676637 -1.0977473 -9.22537 -1.253952 -6.564277 4.597282 4.783782 -1.6315714 4.6193247 -0.24397631 4.0187407 1.8449144 1.9959927 1.5911005 4.7115498 -2.1428752 1.6164744 -2.4096696 -1.8540182 0.07631536 2.1941462 4.6285043	4-acetoxy-3,5-dimethoxy-trans-cinnamaldehyde is an acetate ester obtained by the formal condensation of hydroxy group of sinapoyl aldehyde with acetic acid. It is a dimethoxybenzene, a member of cinnamaldehydes and a member of phenyl acetates. It derives from an (E)-sinapaldehyde.
2730	2.0141704 7.923648 -1.444314 -2.2393043 3.566588 -2.2041001 -7.2417836 0.35872367 -0.103932194 -0.21260574 10.011948 -6.6178813 1.8470012 6.0488734 1.0705018 -0.35621345 2.6500254 -0.30307972 -12.611282 6.9321136 -4.720046 -2.3330119 -0.13522954 -4.2518616 -4.3710012 -0.45795494 -2.6765327 6.075758 -1.0666692 -4.278978 -0.968404 -1.1438923 2.575816 7.2816954 3.6049309 4.6468472 1.4953941 4.160195 2.5987222 -3.4238822 -2.711945 -0.28072155 -2.5475917 -6.137087 -3.1860807 -2.3207774 5.7250524 -6.069855 -0.5440634 2.1147287 6.005379 -0.3064945 4.845063 4.0264654 4.4088945 0.35921395 -3.5880134 -3.255311 -6.4981627 -1.6615918 -0.27061805 -1.891309 2.498433 8.483286 0.208797 0.94222647 0.7451332 2.0558991 0.14094469 3.468742 -0.42577332 2.2924979 -3.3877656 0.27351788 -1.5764904 2.5467608 -2.4295993 4.895966 6.051109 5.048054 0.7256864 -2.0306692 0.029915601 0.36921653 -2.902034 -0.5373359 1.6032983 2.6639323 8.589681 -2.349452 -1.633132 -1.4827806 2.1516476 2.1336493 -0.7267261 3.268487 1.7216378 0.8238855 0.93587905 1.8918273 3.4723907 0.58993304 -5.1763186 -0.5680597 -1.5183479 0.7721313 3.4825568 -2.466778 -0.8840532 6.7499514 -3.5893939 -4.383011 -4.8482065 -2.946505 2.3872948 -0.3294152 0.1805841 2.3895311 0.33790472 1.6000876 5.569133 -4.513278 -6.7647576 -2.104509 5.3499613 -5.104485 8.151659 2.2635267 1.2866187 5.2614098 4.004915 -2.848217 -8.292283 8.186822 7.28118 2.2610037 2.0827534 0.39036477 5.4460406 4.409995 -0.2286383 -0.0015392452 -2.158128 -0.712906 5.719889 -6.9926004 -2.7483737 6.981739 -6.291393 1.5993986 3.8794613 0.57037383 -7.223672 0.1641649 0.4809391 1.5257075 5.3110566 3.5179574 1.3387299 -4.472973 -2.6857467 -1.9820166 -8.647676 -0.75921 3.4684048 -4.704587 11.405636 5.254891 -5.7310195 0.3262016 1.1099117 1.9539763 5.5451393 -1.8688138 1.3914124 -3.8210845 6.4271054 -1.9317231 -1.2227815 -0.15849198 1.3465827 2.7042406 -1.2523007 -2.4799817 5.590502 1.0480186 -3.6579566 2.0774305 -0.41361594 -1.838373 5.9208164 2.8215315 -1.5166215 -2.2289047 -1.5895303 -1.5413121 0.75203913 -4.57847 -2.0142562 -1.1866102 1.5024586 -5.349659 3.6505146 2.5093803 1.741896 1.8984203 -2.1873376 -0.79334104 3.7234037 2.1757333 -5.909648 4.0488024 4.5476737 1.9633383 1.8523616 3.3760102 -2.4125073 2.5969832 0.32142386 0.6257747 1.6063867 -8.345347 -3.5526254 -0.24984127 -5.2925367 -0.48288342 2.214668 -8.264062 4.247729 -3.6865451 5.1104536 6.571247 1.2888769 -2.7559443 -1.192645 2.9147127 3.8727822 -0.13517301 -1.4773774 3.8878999 1.4679987 -4.7728124 2.7613776 1.1080137 -1.6451201 -1.1238823 5.315895 -0.6207103 -2.6501207 0.46463582 -0.22111909 1.9602871 5.1858506 -4.5248737 -2.9787972 -0.99088347 1.7096795 -3.0847898 0.86352473 -3.3050427 0.85634345 0.8525035 -4.6053915 1.4091347 -0.50599825 -1.3361421 -1.2751805 0.84984267 2.2475138 2.25306 3.1063576 -3.3360593 4.403504 2.4367843 9.958995 -3.885006 2.6932943 0.0049697906 0.9706643 -0.5362651 -3.185075 -7.013359 -6.0710077 4.145193 2.6218524 1.7486663 5.02813 -4.091785 0.20167327 -3.774421 1.6237355 3.1831589 1.9932382 -5.558579 6.3778286 -0.5658873 -1.4395651 5.943918 -1.8604406 1.7234559	Chlorpyrifos is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is an organic thiophosphate and a chloropyridine.
91972280	-2.0617597 8.751667 1.0726597 -12.894391 -3.861153 -23.25177 1.2620603 6.602701 5.6259346 12.136066 8.12717 -12.582079 -2.7500567 2.7991102 4.6656146 -10.863465 5.1361575 -9.114827 -28.702343 6.820716 -11.993218 -22.12113 -17.029604 -16.603865 -12.161774 2.1414769 7.951703 23.148506 -6.0656962 -14.76705 0.8368991 -5.7397556 2.20719 14.358716 24.895678 8.671038 -5.5279055 16.234417 0.69987094 4.9591947 -4.410207 1.1552228 -1.7444882 -7.349248 -15.485026 1.6214598 0.4869284 8.30881 -3.4836996 23.578852 18.196373 -5.994129 17.898596 12.641116 21.939474 -6.0576053 -2.8097756 6.645392 -5.8812 -9.861496 8.712656 -15.345999 6.869563 17.164652 -10.285746 7.725852 11.511822 -0.022091538 8.407891 -6.3024545 4.9381857 10.030182 -27.96162 3.993102 -7.4603477 -5.7345123 -26.64453 12.348216 5.509349 2.7783928 -20.182133 -8.131404 -9.73963 8.658178 9.012557 -6.8829703 10.559985 4.092115 20.283974 -4.4037633 -4.817233 6.1047664 7.242849 8.00842 -6.9716444 -0.07384007 14.654018 1.4282699 3.2940247 -1.9823227 14.806168 0.56259215 -19.958628 -5.803798 -0.95004183 5.0489125 -7.0487614 -4.0760174 5.381289 16.47016 -15.488189 4.0987825 -12.846318 -0.32450846 11.957876 -10.902814 -5.0481577 10.154961 15.09873 20.599657 18.625553 5.2855606 -6.476636 0.19395992 10.266168 -33.540108 29.853506 21.71992 -11.875708 16.76423 12.973579 1.9368622 -25.921932 24.588196 26.291607 0.05975841 3.8596683 0.726875 39.569656 18.579765 -12.63106 -2.4815347 -0.7985334 14.64688 28.327486 -34.814583 -7.512614 23.596087 -24.010317 2.135835 1.4149845 2.8290138 -25.367624 10.525845 5.415572 -0.1259819 22.699938 21.953468 34.572506 -9.441272 -32.956654 4.299986 -15.1838255 -12.126656 9.306056 -7.147368 27.460556 19.32629 -23.139284 3.8244867 11.598238 23.117327 6.709856 3.4068837 -8.969523 -8.428708 29.52714 25.802338 -11.512969 -16.448593 -4.9049067 3.4470828 -15.9881735 1.6362917 9.489871 1.8837 -4.760822 -2.4211152 6.036494 7.5213943 10.498503 20.790749 5.9350023 0.21424158 -0.62173307 4.9422526 9.420482 4.107488 3.762514 6.0345116 -7.331085 -3.0218482 10.6746855 22.266277 2.6422231 -3.3450706 4.957997 -0.79549664 4.654531 9.643613 -4.51527 -3.2555134 -6.3697677 -10.88781 -1.3817048 6.777206 -3.775412 -1.4746093 14.502295 -3.2252595 -3.040125 9.425568 -12.440139 12.8215065 -21.141693 -3.322464 -12.141173 7.9215846 -2.5485747 12.100372 -0.6412483 7.141443 -7.0937576 -8.063237 6.0612845 3.3813405 14.669743 -6.9977713 -15.94999 -11.485559 -1.5666488 5.893815 1.8261642 -10.232191 8.050934 3.6729352 2.1475759 -5.672994 -7.9255643 4.7454286 9.663071 2.9036767 -2.575367 7.7332406 3.3689625 4.594403 7.572345 -19.009794 -6.5384035 1.1281103 -3.1557302 -14.62324 -2.2221692 -3.0609179 6.610574 3.96592 8.588898 9.528677 17.54868 -8.162807 -3.4416013 -3.426109 9.600753 4.9550977 17.357851 17.951126 -1.947253 -7.060094 10.704707 5.95708 -11.712367 6.126739 -3.0991125 -0.11544368 17.888536 -9.8429985 -5.818673 -4.370627 19.820438 8.008829 20.834188 -2.8374135 21.793758 -5.6400537 2.3273096 -26.416752 -4.207992 1.8789489 12.085742 8.298529	Archaeal dolichyl 3-O-(2,3-diacetamido-2,3-dideoxy- beta-D-glucuronsyl)-N-acetyl- alpha-D-glucosaminyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate group of any archaeal dolichyl 3-O-(2,3-diacetamido-2,3-dideoxy- beta-D-glucuronsyl)-N-acetyl- alpha-D-glucosaminyl phosphate; major species at pH 7.3. It derives from an archaeal dolichol.
637039	13.025224 10.312458 1.8796576 -11.287426 -10.404226 -10.645337 -14.600964 1.4357497 -12.311581 15.028275 25.807682 -10.499715 14.69824 10.669677 8.795947 -11.780497 15.437027 -0.3986414 -19.208645 5.629899 0.32323775 -11.2802515 -6.6549582 -12.229972 -14.461869 0.72734845 14.729632 27.963905 -5.8662777 -15.740368 -3.671834 2.2868435 -4.4885664 6.827393 23.204252 8.513724 6.922134 -0.011546209 5.448164 3.382552 4.757315 0.7171154 5.827711 -6.556377 -0.94483316 8.0450325 -1.1647509 -4.2322044 -1.7460909 -4.7515044 13.87188 1.469906 -0.5980702 5.736043 0.19734408 2.459568 -6.7900596 4.6710296 3.183688 -5.922872 9.400113 -2.1804707 -3.948208 12.825123 -4.9853086 6.107303 5.037522 3.352503 9.094328 -12.82194 13.700223 0.7139918 -19.931 -3.7441967 -5.937924 -4.086354 -15.538846 12.875386 9.679645 10.406722 -7.184643 -0.502686 -1.1524751 17.796612 1.9438831 -4.3003883 -10.967411 -9.429313 12.985174 -4.3299994 2.01083 0.16607384 8.692018 5.9399085 -3.061585 3.109554 1.2270502 -1.9179332 -7.6550417 0.035668895 9.333151 -11.009793 -8.895268 -2.1246998 -2.5636127 9.082277 -5.6749167 -4.177242 4.324834 5.322083 -3.2894654 4.929043 -16.910677 -13.714926 1.7551501 -8.00518 -7.5687246 11.863498 7.660787 17.848673 11.211534 -3.3078961 16.295198 0.5187744 10.0916395 -20.535889 13.988756 8.347142 -4.229938 11.493983 2.999582 -2.5008287 -17.691624 7.420377 10.8970785 -3.8063724 -1.3606365 -2.5573597 22.78802 15.353391 -2.055026 0.8751656 2.077024 8.793052 9.008195 -29.710508 -11.993855 9.159559 -5.9701653 -6.806483 -11.686941 -2.1735206 -14.662458 8.789263 11.931141 -10.037873 -4.7577724 11.296778 16.935654 -8.45629 -12.42276 12.452545 2.016517 -8.69788 4.34322 2.802554 4.8904877 18.157473 -9.033918 -1.4629977 -1.1893768 19.311981 -2.3759449 9.844529 -8.359923 1.4521534 11.04936 9.325556 -2.8119502 -1.7599189 4.6741424 -1.4960942 -16.320036 -3.390956 0.9728823 0.5920628 -17.13997 2.849111 -4.8193865 0.062060565 8.984936 12.807048 9.9792385 -7.544053 11.710118 9.834452 18.263489 -7.997304 10.339211 7.3945503 8.130834 5.0338717 0.818528 5.708031 -4.819523 -3.989318 7.948326 -10.281133 10.713945 -4.168807 -1.7232885 7.115829 8.704139 -5.595714 10.927529 -4.8631554 4.1659346 -9.494835 4.0816464 3.1297615 4.087922 10.556475 -11.888577 1.7253313 -9.156347 7.8480988 -2.9719968 2.6664524 2.2396817 9.722735 0.76566136 7.757326 2.5485356 -8.482423 2.3015752 -6.0051637 -4.2943573 -11.067582 -9.314208 -17.299427 -7.138992 2.260473 -2.3763032 -5.997541 -5.3208885 8.944696 -5.5195084 4.3566995 -7.996599 7.042937 4.0992837 5.3695493 1.1578856 1.3983214 0.11878898 -4.4722347 9.180407 1.1363657 -3.5926943 -7.9627104 -1.6258948 -8.020653 -11.2836075 -2.8436391 -8.499229 9.620533 13.62763 3.9246337 8.344491 -3.362229 -5.782095 -6.210294 2.56724 9.470377 -7.731947 4.8405876 -1.5072706 12.204023 3.26797 -3.259001 -19.216692 17.076578 -5.0040145 0.16788805 1.5436368 2.478987 -2.9886672 2.5373652 8.721971 12.346541 8.346053 5.208409 1.7446046 3.3998036 -6.051591 -6.717038 -0.8958756 5.5071864 5.837405 5.4498677	Neurosporaxanthin is a monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid. It is an apo carotenoid C35 terpenoid and a monocarboxylic acid. It is a conjugate acid of a neurosporaxanthin(1-).
50909875	-3.7984657 9.978912 5.025975 -3.2954779 -1.9556952 -20.611086 -0.37147796 -0.8081992 8.810895 3.011204 1.6792033 -7.8770266 -10.689168 9.230238 3.687958 -0.3084804 4.1751885 -7.8343782 -26.761084 11.816438 -8.660337 -15.100718 -9.2579365 -6.11159 -9.181104 3.724796 1.8494905 6.8713694 1.510855 -7.808459 3.6810386 -4.1577754 0.4135414 8.8311 18.065937 1.6491896 -5.950747 10.755923 -1.1455789 0.4646641 -10.9852495 1.2567697 -3.4355836 -1.0288694 -3.5068514 0.03536234 -1.0210888 7.6130433 -1.0631087 21.229773 7.704446 -1.7281528 8.952278 0.10722254 13.478636 0.84691495 -1.0589565 10.253361 -4.2719955 -2.7362456 2.3011463 -9.047956 3.7009325 7.9812813 -5.470075 -0.9223452 5.801148 4.3095865 -1.9515011 -7.0354233 0.0026614368 6.547296 -8.974423 4.2551246 -1.5434517 -5.507997 -14.726247 11.5535755 -0.6657511 3.6344426 -9.984461 -6.8144507 -3.8632255 3.5652452 5.9584665 -3.9659462 9.740766 3.8261456 10.944487 -2.999681 -1.3319803 -3.521495 -0.9342182 2.0664566 0.46012974 -0.5149524 5.5187783 4.8283296 -0.58239543 -2.7588997 10.060214 -0.86889994 -12.512703 -3.0604246 8.108946 2.048481 -2.8490577 5.373476 0.83386827 3.1740632 -7.221877 2.2437463 1.8410151 -3.0050867 13.827325 -9.349379 -6.0719314 5.7350845 9.701155 7.6745725 9.256628 4.9565973 -13.013425 -2.8470533 4.7475066 -17.718508 15.143905 10.452125 -12.982916 6.443934 0.7653578 4.3404856 -11.654205 14.025046 21.067324 3.0497906 3.312668 -3.183396 17.10433 10.831401 -9.746493 -0.06765401 3.623905 4.6954813 21.933268 -9.0435295 -7.0433745 14.787263 -11.402471 2.7733765 8.293011 3.677666 -12.115107 4.6611834 0.48540017 5.8431635 17.161383 10.039989 18.878042 -5.4252615 -16.260578 1.0599017 -7.171856 -2.2717943 5.2781143 -1.0683417 27.284288 5.5673943 -7.9909563 2.5528746 7.020174 12.610999 6.7207885 -3.541042 -4.7754993 1.5149273 14.148817 13.590589 -5.049387 -5.099963 -10.653739 0.27279577 -11.094971 2.101961 2.6869013 -3.5936992 4.0934577 -6.044923 4.9266157 0.8122781 6.8283353 7.4155493 1.9448321 4.49016 2.084409 6.7301245 2.5154958 2.065255 1.84823 0.78035986 2.041009 1.2256249 7.0043917 12.2262535 7.2866907 -1.1903231 -4.5171366 0.15176775 0.15730727 6.5830607 4.4937606 -3.0807176 -7.635289 -2.587628 -6.0661163 7.999081 -2.5479739 1.6085621 6.3109727 -7.205204 -2.68045 -1.6065174 0.96434265 10.0159645 -6.1606345 -8.444132 -9.508003 4.1513586 2.2093322 5.312194 1.6016942 3.0495465 1.9023784 1.9770564 -0.57306653 -2.267254 10.077015 0.7747236 -14.373428 -6.4243736 -3.7467275 -2.8675492 -0.23748575 -2.696558 11.916987 3.854859 -1.1355473 -6.8426256 -2.7764153 -0.8895835 5.097668 4.1490927 -5.1575923 6.977099 6.9043627 4.800849 1.2273554 -13.420552 -6.2270017 6.093332 -6.1628733 -5.67612 2.9226248 -0.425986 2.3487005 -2.1602216 7.5078287 3.269398 9.797772 -3.530245 2.0656385 -0.5550931 -2.993395 -0.8754451 16.658022 15.937144 -1.6525153 -7.735405 6.036243 5.2380404 -0.24755622 -2.3224118 1.5574775 1.588421 12.472152 -7.1905313 -6.916116 -3.32432 13.094157 4.4317513 3.939736 -5.669366 18.2684 -6.10178 2.4188402 -15.595239 -4.2707267 -3.8689828 7.8778777 4.3434343	Alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol is a glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->4) to D-ribitol. It has a role as a hapten. It is a glycoside and a trisaccharide. It derives from a ribitol.
10919182	1.5619125 8.433596 -1.5824919 -6.3623643 -9.65408 -14.921656 -9.61552 -0.6924101 5.62182 11.407733 7.407612 -2.829918 0.055032134 8.915187 5.430136 -1.2281173 12.873671 -2.8973174 -18.60669 5.632259 -1.1261241 -17.464357 -10.79074 -2.117244 -8.982143 -4.311688 0.38546655 16.41381 0.3375383 -10.767766 2.1960444 -5.568599 -1.9803556 7.5751643 12.947058 -0.43921068 -0.7172065 12.373283 0.79121035 -1.1862639 -6.3386364 12.846547 10.714056 -8.3100195 -1.8915164 -8.044509 0.7352696 0.028052032 -2.6180384 9.638978 14.400628 -9.103431 8.731367 1.6806977 8.481199 6.8444414 -7.4673963 5.433172 -5.406324 -0.43382537 8.66029 -7.431799 -3.420724 19.62534 -9.485392 2.736635 6.9310994 2.1591485 5.080105 -1.7681842 -5.016361 7.9651837 -15.321612 1.8557993 1.2837954 -0.677026 -15.678387 11.3023405 4.4541616 12.261636 -8.471601 -1.8647646 0.8299 10.764564 1.1584203 -9.969917 6.3694396 -4.6992536 15.482232 -3.0562785 -1.4157958 -0.23174585 -2.609711 5.891445 -6.5354075 1.8646288 6.155439 2.81302 -5.9638977 -8.743761 5.3013277 -10.154359 -12.742959 -3.8591585 7.342318 4.141105 -3.4689674 -15.510809 -3.7359617 10.155778 -4.155485 -0.76952374 -2.4118326 -2.7058325 15.836415 -7.0022693 2.5639892 6.6287093 9.210264 8.899795 0.3350709 0.47788507 -3.4030583 -2.4409828 10.840518 -19.755234 17.45187 8.968977 -2.7879508 11.014324 4.645682 5.567383 -19.327574 12.350838 20.155764 7.1184387 0.2681635 -0.54432034 16.891317 14.6494665 -3.6005404 -2.1376956 -5.181432 3.0007703 10.820384 -18.864433 -5.6746554 6.5483513 -12.022753 -0.5890954 0.027785271 0.9641118 -16.77806 5.1131845 6.5287666 0.8940363 9.881021 6.9765687 13.736716 -10.03141 -13.574333 2.91882 -4.3295245 -7.179484 -5.2362313 -4.376081 22.719587 11.557181 -19.861826 -1.753043 4.851187 12.127292 5.6391277 6.077856 -4.4441037 -5.965161 7.670671 12.997612 -4.6957045 -2.0457964 -1.342811 1.1787703 -15.625553 -1.5094554 4.7128057 -2.9562328 -15.901277 5.996768 1.1536198 0.8640586 14.554344 6.068097 3.2959678 -2.1090066 5.8262177 -3.1910493 15.102755 0.321845 2.9758873 5.912565 -1.3248395 -4.517164 4.015771 14.315045 2.913032 3.1709712 10.419712 1.8546784 9.96022 10.970081 1.5052769 -0.82708645 -2.6144612 -9.691523 3.0925827 5.746045 -2.6822758 -0.5666808 5.8650694 2.7176416 3.1013103 -3.45872 -8.436139 3.8066387 -8.209734 -3.60326 -3.6378803 4.792142 3.9317238 6.034173 4.8229628 8.263673 2.0752285 -4.9667907 0.94070905 7.2147427 2.443782 -1.4528539 -10.658111 -9.459759 -2.210833 3.605828 -6.990784 1.5545533 -3.188504 -7.6257033 -0.2590078 2.1925375 -8.441479 -7.9220996 5.3242574 3.354108 -4.408004 2.2003517 0.58723664 7.536581 2.2145846 -6.412547 3.2045593 2.8078833 -9.058832 -2.9745939 -4.5757885 -3.3069906 -7.36833 -2.9750767 -1.7936692 1.1887399 6.13996 -3.0113869 0.2944828 -5.393674 -0.04196009 13.679215 10.74999 -5.555786 -2.3396795 2.646535 -2.9901118 -0.54888695 -15.526947 -4.4132714 -4.096197 7.6038966 1.1842175 -8.931869 -3.720122 -4.1044445 7.7537737 3.2943661 10.451675 -3.1218104 18.50556 0.14010596 -3.971114 -19.473566 3.054718 -3.9897048 4.7092295 10.495302	Euphorbia diterpenoid 2 is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against urease. It has a role as a metabolite and an EC 3.5.1.5 (urease) inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a lactol and a tetracyclic diterpenoid. It derives from a nicotinic acid.
20279	1.524918 7.661956 -0.93063885 -2.1449435 2.868145 -8.705919 -7.1217737 4.159974 4.545644 3.9710267 5.0469136 -8.328216 -2.9770846 9.051259 2.6093392 -0.95289844 2.7483695 -1.2881026 -15.470078 4.8276043 -5.1516404 -5.2106533 -7.792289 -3.0965095 -5.5435343 0.23462492 -2.3952904 5.6166325 1.3578166 -5.3216977 2.123076 1.380374 2.912377 4.743993 8.358102 0.8981029 -0.05572452 4.221865 2.8118222 -4.5309258 -4.537751 0.599005 -0.30332214 -0.90366906 -4.070791 -0.43569028 2.7579021 0.24628404 1.1705405 5.2712355 4.6571574 -2.38028 5.1377745 3.609149 4.2442226 0.14216101 -2.2951643 -1.2658837 -4.4268484 -3.4502206 1.0990298 -1.9512649 2.6754978 3.6880207 -3.9115314 -2.3064163 0.9872494 3.1487346 -0.84658086 1.366202 0.44545034 1.1767619 -6.04998 0.15270546 -1.3053331 0.45481578 -5.0831966 6.7358785 4.13186 3.2334642 -1.6501131 -4.287312 1.8397526 3.9352062 -0.9007879 -0.2960861 4.727598 1.9209659 5.543703 -5.544104 -1.2905741 -2.9539342 0.97094446 -0.917647 -1.942916 0.3043006 0.827749 0.5583439 -1.5297642 -0.9072802 1.4023879 -1.3314617 -7.303158 -0.0006537931 4.8302207 0.47596723 1.856692 0.74678564 0.31606215 5.8682985 -5.0037203 -0.95289564 -0.76433176 -3.9712236 9.196019 -4.2463007 0.5166441 2.4314306 7.106036 5.1282983 7.0905356 -2.370962 -11.074982 -1.0071105 6.559824 -6.3315835 12.062988 3.5016057 -3.2332807 5.349346 1.6782664 1.1989046 -9.265913 8.095378 12.602644 2.513651 3.2365854 -0.92452174 7.947862 7.818366 -0.22732541 -2.4455488 2.4779787 4.927388 8.772584 -3.4647522 -5.5796003 10.471895 -10.057895 0.5880219 7.2163067 0.6169274 -10.891187 -0.16038078 -2.0661783 1.4447525 9.810095 5.6195645 5.304527 -4.6561713 -3.0751643 -2.8770306 -10.090308 -2.996363 1.0060434 -6.149293 15.424827 4.5249796 -2.7828496 -1.72011 1.09347 -2.0382442 7.788655 -4.576436 2.4857583 -1.644649 4.1119404 0.053384244 2.5806766 2.861205 -1.3073456 0.029351685 -0.061328813 -2.944164 6.588761 -1.9000244 -1.4929155 -1.8018246 0.252006 -3.1226716 9.208051 -0.26499024 -1.6264873 -0.53096163 -3.0716805 2.7705512 -2.5128305 -4.702835 0.39537153 -0.44907677 3.972017 -3.7360249 3.7559175 5.3615813 2.3687418 1.5263598 0.102503404 -5.2528915 5.1659384 3.0418801 0.7730098 4.9598994 0.3392806 6.1444736 0.4490227 6.8177686 2.6274343 3.0341578 -2.1141028 -2.909111 0.6023286 -12.999651 -3.3835547 1.9540685 -5.1524262 -5.1078005 -0.8738588 -6.146841 4.1146708 -3.3681574 0.030717537 3.653394 1.4046623 0.1039767 -1.5492207 2.101743 6.5816007 0.33475804 -0.6833229 -1.564304 0.19940042 -6.486006 -3.5722034 0.9918645 1.864167 0.12394309 2.3583517 -1.6315825 -1.696894 -2.03905 3.7893844 3.999904 2.6183908 -0.12959029 0.73088837 3.8697286 0.4798112 -8.509268 -2.4576383 -3.1700726 -3.0313654 -1.9515512 -2.0975068 4.2218328 -1.7517432 -2.2090502 0.42080256 2.014754 1.0645316 2.2009747 1.1530527 2.6921132 3.0474885 0.25063178 10.938155 -0.34392744 4.4893847 -2.888938 -1.440592 1.5090839 0.7968346 -4.595656 1.0991327 1.2452335 2.1734784 -5.375149 -1.4297364 -3.7346308 2.1802902 -3.4989953 0.9577922 -1.0344423 7.145154 -3.5309284 0.9984472 -5.5788584 0.0105706565 2.6116283 -1.6064475 0.6388489	Cladribine is 2'-Deoxyadenosine in which the hydrogen at position 2 on the purine ring has been substituted by chlorine. It inhibits the synthesis and repair of DNA, particularly in lymphocytes and monocytes, and is used as an antimetabolite antineoplastic drug for the treatment of lymphoid malignancies including hairy-cell leukaemia and chronic lymphocytic leukaemia. It has a role as an antineoplastic agent and an immunosuppressive agent. It is a purine 2'-deoxyribonucleoside and an organochlorine compound.
21283465	-0.28719857 2.2251718 -0.109223746 -2.3809152 0.45643842 -3.1816595 -2.4402208 3.1601565 0.08095805 1.0093532 1.6373729 -3.586953 -0.13760336 3.2660217 -0.025707051 -2.451439 0.84972477 -0.040502213 -3.6750908 2.5331025 -3.9007182 -1.1292481 -3.9814913 -2.5948045 -0.62294316 0.84358585 0.037201 2.3766496 -0.48116183 -4.141905 -0.15974146 -1.3076634 1.2980647 1.2732923 1.4926944 0.7573604 1.9652679 2.6338737 0.032942113 1.4477456 -1.5746034 -0.38104844 0.4197875 -0.17716224 -3.08456 0.6824403 1.8075478 -1.0950683 0.52291656 -0.043980338 2.774402 -0.6516715 2.6341858 3.041915 0.9468922 -0.8888247 0.62653756 -3.2755005 -2.4748132 -1.1329433 0.29976267 -1.5665449 0.908436 0.7735515 -1.6176881 0.38174155 -0.19591469 -0.40677863 0.613684 1.1550882 -0.03080225 0.08857368 -2.502788 -1.2847792 -2.078925 0.07460359 -2.333463 0.45797345 1.7344099 2.548049 0.4182731 -1.9649976 0.8027168 2.0703516 -0.36985192 0.21883655 1.8014538 1.8087294 1.060955 -2.070723 -2.1258535 0.013102695 0.999308 -0.0133362 -1.2988344 1.4956887 0.08271143 0.15406346 -1.23806 -0.3641181 -0.36349815 -1.2316126 -2.4274628 -0.59671414 -0.21183598 -0.81963575 1.5546705 -1.8959501 -0.300885 3.3045099 -0.6726329 -0.9160965 -2.7536988 -1.0898511 2.1561058 -1.0442331 3.1156597 0.73610735 2.2606263 2.1825476 3.0796373 -1.4698246 -2.5767086 0.3989811 1.8479503 -2.641804 4.130845 2.2402365 1.426336 1.6638917 2.8500397 -0.20532438 -3.4714508 2.7082405 3.4364011 1.3808745 0.94650275 -1.1963549 5.052191 2.6334753 0.23680478 0.053049967 0.4547266 2.4025793 4.2092113 -3.824415 -0.6848238 3.2637165 -3.0369754 0.6972435 2.98125 -0.71043533 -5.4680076 -0.40337273 -1.1941087 -0.56216764 2.5404246 2.1996567 3.042835 -1.7502223 -2.7243671 -0.03049165 -4.217988 -1.9347575 0.81027293 -4.3649993 4.7849407 1.762281 -1.3441128 0.6556434 0.056058735 -0.92111325 4.2300296 -0.21543068 1.5645306 -1.642028 1.381209 1.070019 0.23069888 -0.74008065 3.86834 -0.107540965 0.37415993 -0.7774656 3.341608 -1.5092355 -2.6495414 2.1352077 -1.0393822 0.7279461 5.2564154 0.15196961 -1.0174508 -0.9197645 -2.0302067 -0.012592509 -1.3526179 -0.2579542 0.26883417 -0.5172483 -0.027859837 -2.2319114 0.6293694 1.428734 -0.77481264 1.0943367 2.1811445 -1.3271663 2.6300333 1.9555256 0.73422253 1.0664985 1.0876672 2.472165 1.346604 1.5191991 -1.6930618 0.31383967 -0.6162236 -0.7074921 0.85963297 -3.8090374 -2.879793 0.20019576 -3.9174654 -0.20768288 1.4813788 -1.0113732 -0.97820413 -1.8769706 -0.4000047 2.1860952 -1.133894 -1.134967 0.75827825 0.044675574 1.6866907 -0.30048537 0.1465235 0.9015608 1.773898 -2.0561593 -2.767071 -0.57276314 1.5790577 -1.5158517 1.0342497 0.6866767 -2.6029117 -0.87111074 3.1657362 2.9626424 1.414239 -0.55219537 -1.6356219 0.71559566 1.7500907 -2.950275 -0.24205074 -3.2717378 0.47814178 -1.7108476 -1.2927685 0.65651727 -1.8603863 0.28907442 -0.8137193 0.537261 0.51143813 0.70350665 -0.170313 0.5620152 2.900993 3.3850842 4.205676 -2.5763779 1.8167294 -0.11079213 -3.2307506 -0.92700654 -1.564945 -0.8373332 -1.7436866 0.743356 1.80427 -1.9167788 1.0208604 -0.76993823 0.7774208 -1.3402154 3.9207766 -0.026483394 2.6949234 -2.861271 -0.65095615 -2.8932245 -0.38431188 1.6519798 1.2089605 0.9694041	1-methyl-4-imidazoleacetate is a monocarboxylic acid anion that is the conjugate base of 1-methyl-4-imidazoleacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 1-methyl-4-imidazoleacetic acid.
10367180	-2.7841458 0.97391534 -4.217881 -7.297573 -4.707305 -7.9481597 -5.6537595 4.7114034 0.31634918 4.9492626 10.93308 -10.910321 4.179186 15.297978 10.712388 -3.7994606 10.404722 -1.7628607 -19.745598 -1.6695992 -2.0227945 -10.436896 -1.9477456 -11.242155 0.80426395 -4.1264176 2.8650732 17.917873 -5.488923 -3.531518 -2.2073193 -0.9444289 6.1654963 2.6214013 6.38178 6.5620933 0.8131068 3.803521 2.863309 -3.7865891 4.6034656 -2.4064167 -2.4402673 -13.435675 -0.76469994 0.88359654 8.001337 -3.3630333 3.6983013 12.326486 8.766898 -3.168792 7.910986 11.525522 2.2474341 2.1525126 -10.222147 -6.8681087 -4.1086173 -6.461296 1.0540951 -6.224523 -0.7557627 8.211246 -4.834571 0.7673272 4.5289254 1.5635867 3.5937834 5.9799576 7.9842763 -1.945305 -8.291379 1.2673645 -4.2586255 -4.972278 -10.455691 12.065178 11.729621 3.09093 -3.407401 -4.680587 -2.6827621 2.4676464 3.182853 -0.89555055 -0.744679 -4.5476623 11.559106 -3.9620721 -2.2252893 -3.815638 5.7629805 -0.33685628 2.1222467 2.085926 5.6107545 0.7850356 -2.4992583 -1.5558496 2.9565852 -9.783311 -13.2143955 -4.023406 3.0538657 4.5755286 -0.24823178 -2.6959426 5.6936193 -2.8845925 -6.408633 1.1609218 -8.735687 -1.4702893 4.4728017 -8.772344 -2.5431037 -0.3550147 6.997155 16.065065 9.428795 2.343279 1.8747604 -1.0051003 7.2597795 -14.140048 9.419834 8.76995 -7.499437 7.401734 5.605282 0.94160026 -14.738665 4.6316967 17.293564 4.878494 -3.491159 -0.5627919 16.64629 15.540698 -9.422582 -4.607545 -4.3819904 11.186672 11.97717 -19.866749 -1.9604387 0.5179585 -14.440761 0.98854804 2.777035 -2.2364612 -24.226171 7.4658155 -1.1898375 1.2615131 10.00755 9.459285 8.000856 -11.2616205 -11.832506 4.4180717 -0.9494322 -11.051802 10.225513 -3.951138 10.17718 10.57934 -5.9416285 -3.3028536 1.8221973 10.749934 5.5833793 0.641643 -3.8949459 -1.5185746 10.833463 7.4213343 -6.359951 0.92661554 4.1540036 -3.393883 -14.536267 -5.1802998 8.40601 -2.378444 -8.498187 4.3660483 1.0364344 3.052721 4.932377 7.714124 3.8102856 0.0064816903 -5.03146 1.3801334 7.729888 -3.3860524 -1.0167806 0.94574285 2.0475364 -7.584133 4.601083 5.9751754 -4.2079906 -2.2664063 1.5691032 -6.5277667 5.5077577 0.7477419 -7.4851465 8.009313 0.11618429 -6.6713333 5.9802446 0.08349654 2.9725595 3.7077904 1.9498826 -4.013618 0.7955295 -0.7102716 -8.304354 2.489583 -12.024712 1.4862106 5.326595 -1.8006859 2.7846558 -4.743833 5.8500495 8.306028 0.2298964 -5.2210355 -1.7261276 0.015348375 -0.8585122 -3.051105 -3.6232522 -8.345113 1.0491523 -2.9563782 -5.0615754 -2.9800239 1.3163409 2.1790109 3.454102 0.6105209 -3.7229693 6.2480283 2.8169546 5.3695574 2.9611025 1.9599446 -3.1402802 -4.76713 5.0987115 -10.747643 1.222517 -7.220087 -0.5343006 -12.930991 -7.9003115 5.163018 -8.836073 7.1657667 2.7779148 4.6132016 4.3471804 4.695537 2.7429137 -5.5658975 1.9874707 15.517198 7.5737314 1.599281 4.133158 7.766814 5.474963 -1.8411967 -17.483942 1.8299019 -10.302015 3.6558473 9.128955 -7.9226203 1.947238 0.5562865 14.836016 6.8583956 6.0734262 3.18721 10.405351 0.5395426 0.57761806 -7.809536 3.9747615 -0.10365355 4.6241045 2.9672096	Cratoxyarborenone A is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a geranyl group at position 8, hydroxy groups at positions 1, 3, 5 and 7 and an isoprenyl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones and a polyphenol.
1045	0.09857704 1.1123507 -0.70126426 -0.32339734 2.9280038 -1.8894687 -1.8227649 2.2790904 -1.0739884 1.085677 -0.08408385 -2.0160122 -1.2501584 -1.0541574 -2.2496216 0.3372996 -0.5074728 0.34120452 -3.3236294 -0.049081206 -1.350317 -1.2169997 -1.6837701 -2.6690884 0.35098314 1.7608279 -1.0877982 1.1816425 -0.77568746 -1.310028 0.77146715 -0.7452161 0.4764495 1.4087908 1.0450612 0.48402673 -2.4306488 2.5904522 -0.19235325 1.4321473 -0.28234935 -1.8291154 -0.87140495 0.37269455 -3.0394413 0.12899497 -1.3347094 2.002519 0.061726745 1.9013641 -0.7917307 0.3670781 0.8326836 0.9840726 -0.1905222 -1.4985042 2.1076064 -0.77105093 -0.037230045 -2.847879 -1.5103354 -0.43506476 3.15668 2.024061 0.12239625 0.37588406 0.31760126 0.8560359 -0.5288185 0.947247 0.18941408 0.90035164 -2.02673 0.7383089 -0.98846304 -0.29060224 -0.49960506 1.7574669 1.2360351 1.8289928 -2.343635 -0.4619846 -0.6406511 2.752373 0.8262346 -0.4183585 1.0631757 1.257036 3.686513 -0.81919736 -0.6076901 1.6355885 -0.8978361 0.23444617 -1.4972899 -0.60428226 -0.39373606 -0.51352715 1.441921 2.7290018 1.0824263 1.9194378 -0.43804023 0.08420765 -0.4172594 -0.066670194 1.4979869 0.1744096 1.0815662 1.9782342 -1.7650661 0.38779426 -1.9990839 -0.39614695 1.3552412 -1.6207676 0.42513224 0.35981166 1.0346384 1.9223154 1.8259043 1.0623673 -3.2499752 0.43807185 -0.3709643 -2.5966375 2.048118 2.1978853 0.45591578 1.7792077 3.2054875 -1.5314493 0.021204386 2.3542306 1.8068669 -0.46041685 0.110488266 0.90722525 3.876033 0.8811227 -1.0591024 0.1946157 0.7505901 1.7348503 2.508013 -2.9836051 -2.8063574 4.730193 -4.1365557 0.9687228 2.0197535 1.062732 -0.18842776 0.6826283 -2.063552 1.850823 3.7554083 2.3696337 3.0224183 -0.44233668 -1.9241517 -0.24676572 -2.5455472 -1.838541 1.4678651 -0.68013847 2.6490726 1.5719638 -0.39212143 0.9537844 0.896013 1.2228214 0.49902952 -0.92695624 0.2008996 -1.1835939 3.4971867 1.2949456 -3.8763347 -3.8470776 0.78442633 -0.14029938 -0.88320374 -1.4929798 3.2396991 1.866766 0.67584026 -0.81109583 1.3298811 1.4595324 2.72856 2.5573463 -0.6638852 -0.6648301 -1.6557723 1.3551502 -0.88579243 2.2350826 1.3857471 -0.31267005 -1.9884348 -1.7581694 1.439443 0.9458706 0.648615 -1.020887 -0.55957514 0.6805666 -0.4743235 0.16404104 -1.0739046 0.44857824 0.69559765 -1.748525 -0.082768135 0.58479726 -1.5929716 -1.3062742 0.4032679 -0.33315194 -0.20159617 0.47210008 -0.2397666 1.8241657 -4.239792 -1.1595184 -2.2741504 -0.54937756 -1.3802866 0.97214574 -0.6846741 0.83324313 -2.1087813 -0.08080533 0.033496596 1.8685317 3.158552 0.2532618 0.2649856 0.38558692 -0.44395572 0.082624555 0.94021547 1.2985156 1.6984794 -0.41146064 0.78686935 -0.21759942 -0.04418263 1.3738358 1.9404613 -0.24851254 -0.60320586 0.85553753 0.2890135 -0.83572084 1.0052963 -4.188738 -0.3652693 -0.6443036 0.9417478 -1.4415195 -0.19583891 -0.9518014 2.7810345 -0.7761503 1.7715753 -0.46295583 1.8666146 -0.14090441 -1.9663951 0.9998671 1.1904889 -0.40998325 1.3366895 2.0746996 -0.69203013 -1.8384216 0.26037088 0.07766938 -0.35265565 -2.7078476 -0.49586597 -1.5041555 2.9424176 -1.4247078 0.8045316 0.7174696 0.6961026 0.02340098 2.551288 -0.31249875 1.9914246 -0.28262776 0.86842084 -3.0065634 0.85763544 0.55573463 -0.09877896 1.8982877	Putrescine is a four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh. It has a role as a fundamental metabolite and an antioxidant. It is a conjugate base of a 1,4-butanediammonium.
67495	0.6169665 6.115112 -2.3671062 -0.82233024 0.85251224 -4.858135 -6.7908015 0.876401 -4.459522 2.4126005 3.0588458 -2.3944118 1.2172145 5.895734 3.2941594 -0.6463309 1.8946501 1.8952183 -3.3522663 2.8543851 -3.0022175 0.85965985 0.23566103 -3.7841976 0.9750539 0.024244279 -2.1709208 4.68195 -0.9103018 -3.5478845 -1.7034793 -0.16966274 2.0106502 1.2141762 -1.0128691 2.1338332 2.315695 1.8279686 -1.9096793 -0.20770848 -2.7727344 0.6459922 4.6858287 -2.130011 -1.3412238 -2.3444686 5.702056 -4.0992637 -0.6185625 -1.3749752 3.525741 0.22115171 2.817965 0.36389786 -3.2916546 0.2948931 -2.488311 -3.7625747 -3.1567028 -0.026686776 -0.34631136 0.7960336 -1.6067274 1.8022969 0.2998851 1.2650963 -2.6326935 -0.59584063 -2.417129 1.0491487 0.0852451 3.5543954 -0.38943738 -0.56002593 -0.14016376 -1.9574188 -2.879657 3.7754054 5.0265293 4.42557 4.2688746 -1.8987036 1.2551816 0.6904199 -2.5167336 -0.7418695 1.8354677 -2.8509436 5.696792 -1.8931706 -0.55794394 -5.662995 -1.0643116 0.61823636 -0.11826229 2.0568285 -2.757414 0.11528015 -5.520897 0.20819998 -2.1919227 -4.6243467 -2.936268 -1.3326793 2.249453 1.6876662 -0.49878573 -3.7757642 1.3971044 1.6398369 -1.3637073 -3.6329615 -3.4735067 -3.4737847 4.4881954 -2.6401877 3.0343204 1.4714621 -0.61781704 4.130285 1.3170698 -1.3416576 -3.0005932 0.16716065 7.5170217 -5.9155803 3.1309757 3.2824154 1.2229902 1.5408036 3.5513647 -0.82552725 -5.5817304 0.10682301 3.9206994 2.540858 -1.7858951 -4.296709 -2.2210927 2.1699548 -2.6107562 1.2281572 2.0599566 2.5227332 6.6908474 -2.998064 -1.4357522 0.47458467 -4.2227054 2.2091722 6.9344397 -6.439563 -7.33499 1.0801302 -2.4081445 -1.2457384 0.6383152 -1.6556749 0.41698942 -5.7200522 1.3416356 -0.30589095 -4.5657473 -2.1248565 1.8460667 -1.1891546 6.330846 2.9841475 0.038706355 -2.3101273 -1.9039946 -1.7822397 4.429645 -0.53904355 3.702596 -3.0375812 2.1762798 -0.2894153 -5.6088505 0.98673093 6.4921126 0.31611842 -4.001892 -2.513412 2.9659393 -0.056638166 -5.8857646 2.2652018 -2.9000788 -0.33542377 6.798397 -2.3276467 0.07433809 -1.9584767 -4.342303 -1.3567733 2.8335414 -0.18458647 -0.9973472 -0.43623054 3.4562283 -7.8536944 2.1199098 0.0061501414 2.4910984 0.82204473 0.2029272 -3.0003662 3.6497865 1.2739339 -0.40376776 5.8237433 2.2631803 2.0218523 4.45103 1.3244538 -1.410841 1.4906024 -1.8450954 -3.0123649 4.1288157 -7.1313524 -3.4797833 -4.1949964 -5.6307425 -1.4458559 4.6913567 -3.371319 1.3754203 -2.88845 3.804618 6.5630393 3.5433838 -0.9162734 -1.7778533 0.28870523 -3.600203 0.8997551 -0.23355155 -0.66087496 0.28943098 -6.2448874 -3.7716985 0.68618 -2.487775 -1.4704362 3.0869288 0.42579764 -3.4023376 2.1081939 1.2102475 7.037713 3.4554348 -1.6254787 -3.0301244 -0.54394305 3.9276357 -2.2228754 -0.54227716 -5.8723593 -0.9104505 -1.0825876 -4.6621704 2.001506 -6.1622458 -2.5217698 -2.1598372 0.617162 1.0199682 4.0217586 0.7818141 -1.2925814 1.3939621 7.562135 6.8546505 -4.4003043 2.3076806 4.5863466 -2.5283544 -2.5783966 -6.4211054 -5.947188 -5.017138 4.5769296 1.5729958 -2.2414088 4.2361 -0.64610696 3.2881877 -0.26364383 0.87946296 2.0420442 4.227787 -1.4828045 2.3038466 -2.5877404 1.1602792 1.5487611 1.3786769 2.287862	9H-thioxanthene is a thioxanthene that consists of a xanthene skeleton in which the oxygen atom is replaced by a sulfur atom.
13284402	-1.5596851 3.9764593 -1.4281713 -0.5848783 0.21735492 -5.7977295 -3.696826 2.036954 -2.8588324 1.3826405 3.0268798 -2.3003297 1.9253175 3.5689974 2.492426 -1.027857 2.9722846 1.8540493 -5.463621 3.4126012 -2.3670018 -1.4066421 0.35194248 -3.6177838 -0.95913553 -1.6738029 0.50326437 4.8720345 -1.9331903 -2.584448 -2.8967264 -1.6584603 1.6594441 1.1307436 1.575349 3.8984768 2.9129212 2.0303252 -0.2205648 2.27737 -0.28567532 1.0725527 0.961584 -1.868801 -1.5027981 -0.7268069 4.01223 -1.4170798 -0.9763276 0.9697434 4.2348704 0.5760877 2.1617079 1.5999172 -1.3743503 -1.9873191 -2.6873791 -3.7608814 -2.5071027 -0.071442485 -1.2636074 1.2478938 -0.72135746 0.8431313 -2.7851694 3.1458411 -1.3257402 1.0234857 0.8235934 -0.4326249 0.4588238 3.1884358 -1.8308964 -0.10270591 -1.4174546 -0.32495868 -4.0105186 2.52143 3.1873972 6.1496587 1.0549656 -1.5217415 1.1651533 1.7452064 -1.9874283 -0.97249043 0.6288874 -2.0536995 2.40315 -0.5818732 -1.2107787 -1.6763779 -0.29545286 1.9565074 -0.4086053 0.44624212 0.041656032 -0.93375367 -5.4985757 -1.3556203 -1.7572119 -1.91746 -3.2793603 -2.60163 2.2284026 -0.3267981 0.8638395 -3.8772683 0.8053654 0.9331988 -0.34020492 -3.8791642 -3.754573 -0.75547296 3.5744193 -2.7358718 2.9269156 2.015885 1.081542 4.356748 1.4655049 -1.2472262 -2.7900429 -0.7251681 4.708395 -4.583329 3.5716238 3.1850924 0.5210343 1.1881682 4.8355284 -0.8322115 -5.2843604 1.8067998 3.9461534 1.7033722 -1.6134472 -5.6273203 1.1522847 5.409034 -1.279243 -0.28540534 -0.36732626 3.7474167 6.3733993 -4.2547307 -0.50420487 0.83739066 -3.5562806 1.3168308 4.3279915 -1.3997226 -8.02917 0.49729198 0.6327625 -0.9176153 2.464524 -1.1888981 1.3653077 -5.3545322 -1.2986209 2.1135178 -0.7158205 -2.5473552 2.7640204 -3.2160559 4.3649516 2.365832 -2.4434698 -2.6926036 -2.2677033 -0.07491383 3.5059137 -0.8634887 2.3766232 -1.9870129 1.677993 0.060745023 -2.0221543 -1.5411849 6.376017 -1.2717569 -2.9580297 -0.8806919 3.0239582 -1.241975 -5.8297734 1.9353117 -1.4584318 -0.54891866 6.184956 -0.5371733 0.7253598 -1.8356519 -3.5900793 0.2959029 4.3640203 -0.54025805 -1.168162 -0.8285031 -0.14167197 -6.152244 1.6814681 1.1526617 -0.39478385 1.3696342 1.7722496 -0.621162 5.0624657 2.7569122 -1.0244883 5.190389 1.3697203 -0.81043243 4.989504 -0.46242502 -1.7572 0.43295118 -1.156783 -2.0259795 0.71934986 -2.1518838 -3.7650666 -2.1774597 -4.837801 1.3349026 2.1656156 -1.2948629 1.062219 -1.1406088 0.5533298 4.442506 1.2605736 -0.8911735 -0.82297766 -0.3807491 -1.0158453 -1.0821178 0.19522011 -0.9357097 0.56959105 -2.732146 -2.1475153 -0.4737202 -0.5086407 -2.3465776 0.6195388 1.7307181 -2.8391728 2.9811206 1.9975249 3.2748601 1.4559723 -0.6734561 -3.7488286 -0.07054067 2.7640343 -3.962507 2.1193423 -2.893415 -0.52287567 -1.9827237 -4.010137 0.004302591 -4.7428036 -0.040156856 0.8095713 1.1085817 0.9778895 1.361166 1.3822552 -0.979143 0.8748738 6.054851 4.573613 -2.372866 2.9975214 3.1726933 -0.39229432 -1.702237 -4.703807 -3.3107758 -3.9018044 3.5036001 1.2346544 -2.6795573 2.4259982 -0.04582817 2.7774622 -0.60658216 2.2327614 0.88825536 3.4043212 -1.470944 0.7931538 -0.6917054 0.55486965 0.38762265 1.41485 2.2036126	Indole-3-glyoxal is a member of the class of indoles that is glyoxal in which one of the hydrogens has been replaced by an indol-3-yl group. It is a member of indoles, a 2-oxo aldehyde and an aromatic ketone. It derives from a glyoxal.
86583406	6.7865186 10.341162 5.0417023 -13.058205 3.848032 -10.999151 -5.489218 12.574333 -8.083606 6.423405 12.466614 -14.416455 1.8143992 -6.8270636 -4.084511 -8.976976 -2.881011 11.134064 -17.015362 -1.2644962 -11.753578 -6.764243 -0.27396774 -22.763847 -6.167788 13.218689 -0.1878192 14.755002 -12.077094 -10.477995 1.0283502 -9.584838 -2.5829437 10.270479 12.968639 10.291059 -8.82384 26.354536 -3.7559276 12.869453 -7.135945 -15.125712 -1.9976763 -7.0733757 -19.02482 -0.034002252 -3.4454544 6.0031414 -2.5056093 10.419448 16.356535 6.1236315 11.173689 10.59805 11.037027 -14.051936 3.2405825 -4.364951 -1.9586328 -5.689112 -3.0326467 -20.166395 2.1480546 22.927979 11.761781 2.0804403 -0.33332083 -3.2287612 9.133178 -2.9173634 -1.1856341 -1.987634 -10.353902 11.544143 -4.6018443 0.570839 -4.6774764 10.779398 2.5680032 3.4335952 -12.13811 -5.196401 -0.4762336 10.678041 3.6785095 -0.13416788 9.316515 8.56804 22.660868 -11.054032 4.6471505 11.95651 10.437694 -2.6995509 -0.5369749 -1.3432097 7.6184645 -1.9055085 12.2942 13.486777 11.765895 9.44903 -9.476347 -1.6421136 -19.320675 7.6932282 4.326339 0.00815776 7.1750298 18.39317 -9.065347 8.909636 -14.407667 -1.8703586 4.7428675 1.0907296 -3.4215608 4.588299 12.268281 15.302038 22.932367 5.730438 -16.623531 -1.8435953 7.935845 -27.731098 15.086151 21.044865 5.0843215 13.168306 21.193264 -12.145493 -8.448208 9.694886 14.618717 -3.2201614 10.760827 6.177258 25.115232 0.20466393 -11.916222 1.5251158 -1.2707111 8.984668 21.917809 -28.429369 -7.8919296 22.430506 -14.996661 3.5247428 7.9680004 1.7215273 -13.384581 2.8610587 -9.668285 8.158035 12.780032 21.379734 28.151556 -1.6442564 -19.256773 4.4986916 -12.65285 -14.309891 14.038433 0.111924306 12.836715 17.049164 -12.231072 13.961853 10.459456 17.390757 -2.5918071 1.1520218 -5.3942485 -2.7985668 26.720808 9.981153 -19.587729 -24.200647 2.1213453 3.2313497 -9.379101 2.145409 12.052646 7.942302 -2.9326584 2.0920937 10.3661785 16.191711 4.086817 25.808563 -4.2046146 -0.5092058 -3.305407 0.7401496 3.3228607 12.939301 6.736228 2.851301 -16.741238 -3.1078238 7.8983927 9.292288 4.26211 -12.355408 2.260505 2.3161304 1.4877467 4.7446475 -9.241041 -3.170573 9.203203 -16.523891 -1.1419798 -1.4703854 -12.554986 -2.4735422 19.848303 -4.898095 -7.4993963 9.826187 -11.230809 9.760637 -33.623074 2.513804 -8.6475 0.83773935 -13.0355015 12.364395 0.67615163 6.114622 -11.010795 -9.981461 2.2281575 1.5814698 23.9178 -0.68480563 -7.8208623 2.2182791 -0.12954633 -4.961681 6.540617 -6.2748976 8.038867 5.55097 5.121613 -3.615921 -5.4742894 13.285802 10.916667 -2.7275548 -2.413591 1.1782942 2.9367404 -4.242127 10.22171 -15.70891 -11.814733 -7.693617 4.1454244 -10.237051 0.9887802 -9.099889 12.798962 -1.9117508 -1.1342858 -12.284361 13.905485 -7.0978184 -9.531949 -5.705947 5.863877 3.3139496 4.1101966 22.122807 -7.545506 -12.614113 13.4993 -6.1379104 -6.98765 -4.5598803 -8.114895 -5.1246576 16.364384 6.608394 4.6274047 -4.622019 10.76896 8.889852 17.74343 5.4738607 11.851988 -1.3466364 8.380086 -13.810046 8.492366 -0.1633766 8.663159 11.559898	1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate.
70678828	2.3033075 3.018772 -2.343296 -4.1038537 -2.3335145 -3.6249468 -5.095895 3.3720934 -0.01595062 3.927759 4.924992 -7.826175 0.5526978 9.737121 3.7396169 -2.9661522 7.156135 0.06557824 -10.104132 3.6115563 -4.161914 -9.932467 -2.1044858 -6.051527 -2.1862564 2.4749892 0.3776358 10.929426 -2.1200857 -5.833461 1.0721023 -2.2734923 1.6185611 6.0639534 5.656572 4.394823 -0.008340344 5.891235 -2.599069 0.7785304 -3.6024642 -0.41324648 5.2181435 -6.882554 -0.4166286 -2.049508 3.8558161 -2.7786458 1.1934721 6.2397213 6.2945547 -2.465508 5.2597766 4.2232623 1.6323587 2.4553807 -3.124151 -1.8151474 -1.8104074 -1.1016167 1.5119618 -6.576832 -2.782537 6.6496925 0.08674106 0.09187663 2.3782141 4.4890084 0.35319817 0.38916376 0.49755293 -1.263578 -4.71844 -2.3122373 -0.13599953 -4.212534 -3.8397055 8.826257 8.055085 5.9932747 -1.6781353 -2.696187 0.85211855 4.6179523 2.1135547 -3.2660177 0.89491403 -2.5677922 11.081827 -4.5470176 1.288711 0.77131253 -0.03711261 -1.0698338 0.018608429 3.9785626 1.7282757 2.0209656 -2.9810855 0.2692836 2.5826483 -9.312618 -7.854771 -0.86489725 2.137242 3.1458352 -0.8413417 -4.3837905 -0.30389434 3.1593275 -4.389241 2.5861595 -1.8199328 -2.189522 5.914721 -4.291359 1.9737183 0.24718396 5.3390017 9.590391 6.5326552 0.94328594 -3.0684838 -2.3768752 6.83957 -10.669902 8.329535 4.6470065 -2.6149771 5.944893 6.9472613 0.8640166 -10.291489 3.6659093 10.999811 5.521012 2.4173949 0.94669926 9.674069 8.689666 -5.0657263 -0.81467485 -4.343465 3.3530087 6.827494 -10.257103 -4.4853554 4.250851 -7.5059447 0.751129 1.1199429 -3.2508633 -11.934004 2.4377148 -1.0517018 -1.4169526 7.128441 3.9295044 3.882303 -5.462177 -5.975284 1.6212969 -3.1653156 -5.562861 2.4351153 -2.4854722 7.820624 5.4123254 -5.7253633 -1.5472729 1.321854 6.659324 4.053311 -0.08419393 -2.3360672 -2.0004866 4.844427 6.262752 -3.0103633 -0.41238505 3.1166492 1.2784342 -7.7155414 -2.3853157 4.110755 -0.9093033 -7.0171924 4.1097507 2.5640686 4.372907 4.4079833 4.8510547 -0.35311383 -0.24882425 -2.0370135 -2.5651581 3.2039573 -1.2152454 1.451292 1.1840068 0.13116689 -4.621046 2.0177839 5.5981445 -1.482554 -0.28896523 2.8661137 -2.8799403 3.3353515 4.1967163 -2.7284408 4.1799073 0.86426175 -4.7930574 3.3337502 0.20078087 -1.8169577 0.4907809 1.5821354 -2.3131986 1.8361477 -3.3911512 -7.37078 2.3380134 -7.171492 -2.499296 1.5994856 -2.091797 0.6714187 -0.8800695 3.4996865 5.632015 2.831907 -4.468829 0.506215 0.082434684 2.989454 0.40875146 -1.3442007 -3.7922258 -1.4970411 -4.13414 -4.9829826 1.306607 -0.14445156 -2.6138737 3.7281742 2.5292652 -3.8483999 -1.8848509 2.2604754 4.5517173 1.1243808 1.4575477 -1.8023359 0.26946318 6.859631 -4.89708 0.87491 -5.6963177 -2.2093987 -3.1217504 -4.258296 0.18992347 -5.521371 -0.81683445 0.5925485 -1.7009598 2.3943527 1.2644532 1.236322 -3.2007465 0.52733564 9.520683 6.5154552 -1.9791348 1.1128114 3.2381551 0.8980248 -3.9369335 -10.186253 -2.7930477 -2.3635833 4.477455 4.682488 -4.5451355 -2.2175293 -0.139466 7.152814 3.666208 3.4766276 0.010870472 9.568256 -1.8820113 -0.0019805878 -9.577787 4.4947762 -1.3257505 2.0280402 6.8918495	Delta(9)-tetrahydrocannabinolate is a hydroxy monocarboxylic acid anion that is the conjugate base of Delta(9)-tetrahydrocannabinolic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a Delta(9)-tetrahydrocannabinolic acid.
443588	1.6070118 5.2094254 -4.9065723 -1.6614573 -1.0076957 -6.810789 -3.4596417 -0.34969592 -3.7222767 2.8035052 1.4338427 -3.6623852 0.38643995 4.4180775 1.2209738 -1.359546 2.9628453 2.7888126 -3.5590534 5.929935 -1.8695126 -1.8899713 -1.9978808 -2.9842734 -2.0119321 0.73901546 -1.3134785 1.5549273 -0.85130763 -3.3279428 -0.058548793 2.3619995 2.0932894 6.3607683 3.7700558 1.006095 -1.225853 -1.0851524 -1.3912728 -0.49102104 -3.0806477 3.1742833 3.4899023 1.3169699 -2.4687858 0.3011124 5.3539443 -2.7912874 0.0036750585 -0.37555122 2.578998 -0.21556957 2.542243 1.2270952 -2.1422577 2.5335228 -1.0025889 -0.9450923 -3.7690828 -1.5222094 1.1982402 -2.8511076 -0.27228367 5.7094064 -4.761479 0.049307212 -0.75728136 3.5142896 -4.0170007 0.4102883 -0.2779924 5.5778284 -6.0105977 -4.6051207 -0.28152058 -6.1422725 -7.661879 4.832705 6.0601606 5.998177 1.1456506 -4.1117043 0.23391688 5.6760926 0.60654616 -0.35905212 3.0788574 -0.65436053 8.551443 -4.074194 -3.1848335 -4.7733164 -2.788506 3.415719 -3.083434 4.878117 -0.7409315 -1.0120339 -3.2331648 -0.8185962 3.133748 -10.129877 -5.9660516 -2.286368 6.7594934 0.2528224 -2.7084527 -3.5784872 -2.5863862 4.4589005 -1.1469816 -2.4645345 -4.645542 -3.6135628 6.7813454 -5.2403603 3.7612045 1.9580076 0.8741168 5.6699367 2.0641832 -2.8647363 -4.120351 0.8729547 8.611049 -8.510765 9.338854 3.8097813 -0.7877772 3.6528046 2.3827603 0.9912914 -8.919209 3.660033 10.6881 1.1152631 1.2555474 -2.2848368 2.8657072 5.1252146 -3.638167 0.6985339 1.0309917 2.5346382 9.053751 -3.6176343 -4.638629 6.5090714 -6.4943776 2.8428047 5.652291 -3.0438573 -6.686995 0.943002 -2.2724154 -2.8914404 5.4235744 1.7554235 2.642616 -8.961262 -2.969966 -0.9894365 -8.971165 0.5055877 0.06145245 -4.0274982 13.759497 4.957623 -0.5266354 -4.16193 -2.2068236 0.48902225 7.8871026 0.9910706 1.6206046 -2.8172233 4.5570016 5.9207897 -5.3743367 2.2388406 3.6997273 -0.7303169 -6.185925 -3.2575068 4.196034 -2.28699 -2.9932687 2.1419187 -1.1213043 -0.6961156 11.121706 0.22420166 2.6577604 -2.4853327 -3.743184 -0.90928024 3.8328686 0.41512766 -0.33753794 -0.36359423 4.4678564 -7.0887527 2.571873 2.925519 0.81414574 1.6951406 2.0995884 -2.0424552 2.28766 2.72125 4.0928397 4.6150827 2.621045 3.3725734 6.022112 5.1362925 -1.6058617 -0.8800582 -2.351003 -2.45686 5.348059 -8.128185 -2.269582 -3.228164 -6.7056813 -2.8114638 1.8514001 -2.3218968 -1.8409002 -1.4404522 2.3117313 3.8443522 1.9276903 -1.4012406 0.30438852 2.2533689 -1.9161642 1.038212 -0.4201989 -1.8814036 1.2681483 -7.0645595 -4.8558125 1.2707034 -1.9978806 -3.200295 2.4798393 0.21025163 -3.218597 0.9768473 5.382138 6.776169 -1.1458318 0.45626265 -1.450786 3.619626 5.398467 -4.577978 1.0959712 -5.9295225 -3.328292 -3.5768049 -7.278922 1.5739391 -4.6571426 -3.1554875 1.048696 3.279601 5.083369 4.684664 -0.78452015 0.63106954 1.5248516 7.2089887 6.7788725 -3.9237187 1.4654199 1.5303155 -4.629015 -2.8039963 -4.508304 -4.2581654 -1.4948261 4.1779103 1.7930009 -4.415503 1.9316533 1.0630841 3.5539546 -0.42736945 4.5437145 -4.526121 6.461752 -1.1516426 -0.3630628 -9.035507 0.8907269 0.6731902 4.406971 1.7527385	Pyochelin is a member of the class of thiazolidines that is (4R)-3-methyl-1,3-thiazolidine-4-carboxylic acid which is substituted at position 2 by a (4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A siderophore that is produced by Pseudomonas aeruginosa (via condensation of salicylic acid and two molecules of cysteine) as a mixture of two easily interconvertible diastereoisomers, pyochelin I (major) and pyochelin II (minor). The enantiomeric compounds, enant-pyochelin, are produced by Pseudomonas fluorescens. It has a role as a siderophore and a metabolite. It is a member of phenols, a monocarboxylic acid and a member of thiazolidines.
78350	-0.6709208 2.8958278 0.25135648 -2.39251 6.3035173 -1.8444347 -2.7667286 4.6764436 -2.9309783 3.2998304 1.7830577 -3.684198 -0.0063870847 -2.5495164 -1.5552274 -1.7632691 -0.50944775 0.007667549 -6.3492928 0.96982586 -4.199765 -3.4085214 -4.32841 -7.6655917 -0.2967016 5.835559 1.5627974 3.53228 -2.7798283 -3.808752 0.07385365 -2.5151708 -0.0550397 3.7292023 1.4562778 2.6197 -3.0291681 7.317168 -1.6171175 4.3978434 -2.4325323 -4.813886 -1.2019812 0.29417273 -6.179182 0.11038788 -0.6050038 1.813165 -1.1272246 4.6097465 0.17957354 1.9029286 1.7714102 2.5815036 1.1296009 -3.731532 4.5264177 0.5217264 0.17324543 -4.399735 -0.8728421 -0.6062486 5.420345 3.0779104 1.5004512 -1.3284371 1.298529 1.2453687 -1.3021543 0.71775246 0.698699 1.034761 -3.0811808 2.1993864 -0.5189476 -0.49518925 -0.62381697 2.243008 2.602255 2.5503478 -5.020099 -2.350888 -2.483619 4.2969837 1.0233575 -0.49259508 0.4906559 1.6979684 7.4633927 -2.4370651 -0.87079775 3.1200705 0.41369042 1.6715631 -1.1536803 -1.0688682 -0.33927697 -1.5627952 1.9927425 5.7402153 1.6092824 3.7939243 -2.0766037 0.4135898 -1.4905249 0.7508762 1.9548498 0.603632 2.4810605 5.610262 -4.5177827 0.18475272 -4.4004793 -0.78969204 3.1971664 -2.5095966 -0.15808475 0.33483446 -0.27398044 5.905971 4.3371 1.5936728 -5.4232635 0.30451235 0.20421548 -5.8438816 3.4840395 2.7891827 0.8227947 5.577162 6.7334723 -3.5578094 -0.4964434 3.7105837 3.3893766 -1.8725843 -0.88808155 0.74602276 8.037613 2.4204552 -1.7819506 -0.5421865 1.8134704 4.440676 4.283334 -6.999629 -4.311413 8.053194 -7.6195617 1.973438 3.659685 1.279781 0.5732957 2.5955443 -4.142501 1.5616747 7.2203727 4.3857107 6.130189 -1.920231 -4.1757927 -1.1972749 -5.0587616 -4.2061057 5.9243655 -1.5412863 3.515644 3.4336405 -2.4844944 1.4590845 0.025820494 1.877226 0.13935763 -1.6172131 0.4219951 -1.8962251 7.040634 3.832716 -9.211518 -8.52156 3.042387 -0.97411346 -1.8270389 -0.6318134 5.900452 4.3395395 1.7192428 -1.4553245 2.7393274 2.9815562 3.9508934 5.444023 -2.2138925 0.06606461 -3.2912288 2.2921104 -0.39726835 3.6270578 2.861 -1.3097324 -3.659401 -4.1921597 3.029026 3.6093967 -0.1308479 -2.8559031 -0.42623156 1.7727194 -0.47873777 1.0328355 -1.8708425 1.1937134 2.1009316 -4.627521 0.8694229 1.2031121 -4.285112 -1.7429893 1.2858237 -0.21095595 0.35489714 2.9022515 -2.0447893 3.65443 -7.32182 -1.1508888 -3.3476934 0.77819693 -1.1082635 1.9977659 -3.3548489 0.8077532 -4.4315457 -2.136892 0.89028084 2.5292172 5.345192 0.9390806 1.120962 1.2239085 0.84461814 0.9351858 1.9201565 0.761569 3.4938626 -0.37955767 2.816768 -2.0346398 -0.7341911 3.6044633 5.7804375 0.08043005 0.46860504 1.4670475 -2.0943081 -2.7913594 3.261081 -6.4802914 -1.2395372 -2.5451906 2.8151453 -4.018817 -1.2815974 -2.1013196 4.098547 -0.41505215 4.415583 0.5299433 5.1180544 -1.7117101 -2.6882071 1.6243101 3.1704543 0.27150375 3.5014331 2.0969377 -1.8871306 -3.27588 1.6330051 0.07160795 -1.5753973 -3.8597417 -1.9988313 -2.175454 7.202304 -0.93879837 1.3212097 1.8179799 2.636037 -0.8222555 5.9654927 -0.42660546 2.5953434 0.6311778 1.8248986 -5.337361 2.310121 0.93039566 1.710047 2.9449363	3,3,3-tetramine is a polyazaalkane consisting of a 13-membered straight chain alkane with aza-groups at the 1-, 5-, 9- and 13-positions. It is a polyazaalkane and a tetramine. It is a conjugate base of a 3,3,3-tetraminium(4+).
92136105	1.3179135 2.1323504 -0.01461345 -5.4873505 -0.7334499 -4.550189 -1.8452442 3.201285 -3.9538133 2.6009464 4.443702 -7.089104 1.5324564 -0.80913293 -0.65308154 -2.3761547 -0.22341469 2.2662187 -6.728445 0.6486374 -3.8106005 -2.757063 -0.40240577 -9.596011 -2.823038 4.1377096 1.4565209 8.624533 -4.241109 -4.0599456 0.57177675 -3.0949504 -1.2800214 4.8618364 6.8159795 4.991348 -2.7024963 7.770678 -2.0913332 4.870163 -0.45965433 -5.24314 -0.99960786 -1.9143136 -7.234916 0.116827846 -1.1440473 1.51315 -0.40500525 4.310143 4.823681 2.3923492 3.1566596 3.861716 2.3372724 -4.300069 0.54115796 0.19044438 0.70347375 -3.2124848 -1.2390833 -7.171163 1.294738 9.106923 2.0200686 1.044502 1.0519842 0.96522534 2.4927511 -3.2347026 1.0134242 0.6763049 -4.9119425 2.3749154 -2.1808832 -0.37523103 -2.8803477 4.915864 2.5632727 3.0304945 -4.703267 -0.32296842 -0.3099872 5.87739 1.6876993 -1.7826238 -0.20958942 0.9677327 8.487382 -4.124815 0.5267542 3.0695815 4.154358 -0.5012297 -0.39051154 -0.014653094 -0.28772584 0.0067529976 1.047414 4.802648 3.3979185 1.8480067 -3.5984147 -0.7637289 -4.598574 3.5110765 -0.66760576 1.0970076 2.2433343 5.476208 -2.9999905 1.9733652 -7.141813 -2.3381143 0.60107774 -1.3029493 -1.4707406 4.592554 3.7265854 7.85374 7.465061 2.6141436 -1.9177649 0.2441162 2.2384517 -10.21546 5.6976027 8.351516 -1.3242596 3.3997233 7.99514 -5.5831275 -4.416165 2.5610902 4.038298 -2.334758 2.4383013 1.6944573 10.250449 0.4911096 -4.3199015 0.75305134 -0.108136356 3.58304 6.6636243 -12.023861 -4.4205666 6.599425 -5.4019675 -0.16446978 0.10400667 -1.7405713 -5.6904836 3.143479 -1.5976985 0.84374464 2.218991 6.2241006 9.361249 -1.3903662 -6.490283 2.3741145 -2.1781268 -5.40582 4.0481133 0.41989833 4.0616755 7.1755447 -3.0355446 3.1890185 1.1466967 6.892645 -1.0093544 1.7185594 -2.24529 -1.443293 8.371268 3.9195855 -8.794761 -8.794689 2.0003977 -0.0831815 -3.8068721 0.88810337 5.0811324 3.3455842 -2.8838828 0.9900792 2.6987052 6.622758 2.6831145 8.435427 -1.0579531 -1.6414201 0.5188017 1.4292761 2.8236265 3.892392 4.133247 1.4521976 -3.683543 0.6480603 2.1820037 2.9266717 0.27416497 -5.276141 2.0425413 -1.1777906 1.5251637 -0.58420414 -2.2778811 -0.40022025 2.6378477 -6.180952 1.2608876 -1.4634058 -3.6575372 -1.8228655 5.251525 -2.274777 -2.3248737 4.362867 -4.622013 3.0623689 -11.674951 2.5302122 -3.8408556 1.4242429 -4.3671393 5.8076057 1.007657 2.4192798 -4.023389 -2.9726152 1.1780143 -1.0404427 6.1918406 -0.8647832 -3.8114088 -0.73256624 -2.688647 -0.89549476 1.9345914 -1.2990196 1.9167475 2.6730485 0.23672709 -1.2980814 -3.7003043 4.4030232 4.7635174 -0.27538332 -1.2117467 2.3194401 0.36588144 -2.699641 4.852993 -4.0313687 -4.0307045 -2.1450322 1.0421342 -3.6600058 -1.7043959 -1.978397 2.3998945 1.6100754 2.9096262 -3.6009963 4.3438125 -2.4037263 -3.1639075 -3.6608198 0.31647295 2.6146429 0.34932086 6.8395724 -1.535009 -0.8206421 3.523353 -3.5898278 -5.9879045 1.7250402 -1.8823336 -0.7213044 4.8836412 2.9181693 0.22622763 -0.51784205 4.2520323 4.556472 5.4928327 1.3370062 3.2510545 -1.8363887 0.47368473 -5.0593996 2.7490695 -0.17172256 2.5256107 3.6041567	(Z)-14-methylpentadec-2-enoic acid is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-pentadecenoic acid in which one of the hydrogens at position 14 has been replaced by a methyl group. It is a monounsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a long-chain fatty acid.
195870	0.5732666 3.7766476 -0.765333 0.17074099 -0.47883436 -3.684707 1.7423254 2.1732936 0.8993417 1.1918648 1.7152998 -1.7150829 -0.039762765 0.68323946 -0.037510708 -0.70196843 1.2431526 -0.25167617 -4.617919 3.4465559 -1.9282167 -2.9670029 -2.8335207 -1.2562915 -2.7860203 -0.02417826 -0.10320175 1.3811591 -0.72824997 -1.7685707 -0.96006477 0.3743554 1.3386704 2.150763 2.4494214 1.5428685 0.15248753 2.0568388 0.793058 0.26136088 -2.375969 2.0366266 -0.93263614 -1.2508006 -3.213224 0.6834332 1.4674292 -0.2853657 -0.8062224 0.22135505 2.9005783 -0.32108894 0.89160144 1.8790201 2.9909487 -0.053317025 -0.42337513 -0.38199958 -1.6463797 -1.7963593 0.49714416 -1.6078827 1.7454851 3.3528545 -1.6963127 1.7396058 0.454367 0.062142454 1.6212819 0.7883816 0.6580627 2.341495 -3.276281 1.046416 0.27764472 -0.14139166 -3.0817683 1.3279386 -0.046326227 1.2496834 -0.44754755 -1.8988072 -1.0671022 0.44232213 -0.3476279 -0.92885965 1.1572611 0.8989259 2.2054005 -0.58983576 -0.71766686 -0.5443202 0.8724209 0.7722689 -1.1161416 0.3220576 3.2674737 -1.9311178 0.56658995 -0.43751743 2.5735824 0.9662195 -2.8609276 -1.489309 -0.7743205 -1.2726531 -0.12601729 -0.38725948 0.9037171 2.6308308 -1.4789695 -0.91864276 -0.8452522 0.4432045 1.2007891 -0.2268349 -0.05081608 -0.25936154 0.8517728 1.0222559 1.3204597 0.3276358 -4.454044 -0.020336196 0.25096118 -1.6409382 3.4844131 2.7808945 -0.6737219 2.0228052 1.4653196 1.1496803 -3.0447948 2.5377493 4.2435555 0.4434558 2.7503898 0.0017160922 4.809658 1.7572304 0.09278372 0.5700379 -0.6656963 1.6795626 4.230886 -3.3553271 -1.5803846 3.662876 -1.9738458 1.5199198 2.5365524 0.21447217 -3.9130325 -0.18008788 -0.2140801 2.0953443 4.142414 2.9687054 3.3280494 -1.4165102 -2.5497217 0.6460249 -3.073789 -0.16340125 0.20348097 -2.7418287 5.6923757 1.2463953 -2.7500694 -0.053289607 1.7171727 2.45028 2.4117496 -0.30320603 -0.33831352 -0.5639233 4.094516 1.6208683 1.0324683 -0.016776334 -0.42969498 -0.9054366 -2.306003 -0.06528617 1.899463 0.78042305 -0.07009649 -0.45197904 0.253072 -0.6208633 2.3800988 2.8232372 2.221529 -1.5223523 -0.7451197 1.385204 2.5450382 0.12988035 -1.4173976 -0.786182 -2.9660587 -0.8795677 2.6916108 2.3667092 0.7931748 0.66830987 0.42131764 0.6498024 1.8057156 3.3832612 0.85825574 0.24409686 -0.36969233 -0.5135613 1.3871822 0.36488461 -1.8392997 1.2572169 3.961204 0.59091014 -1.3261384 -0.2574441 -0.91821826 2.363672 -1.8204733 -1.714167 -1.2217946 1.3381591 -1.173943 -0.3892219 0.9520777 2.0446172 -1.5234935 0.7731558 -1.190669 -0.34947193 1.6201823 -0.9452787 -1.8212833 -0.72119725 0.3764517 0.035486758 -0.8136842 -0.15314686 1.4974802 -1.6869184 -1.179712 -0.77121145 -0.052193373 -0.99459666 1.4762467 0.2402147 -0.19964147 0.58205974 0.12486392 1.073179 -0.062384255 -2.4821904 -0.22868976 0.21240711 -0.91250867 -1.5583966 -0.39797235 -0.36211777 0.92587125 -0.94849515 1.5742503 -1.0049373 0.28522667 -1.899966 -0.41001967 1.7520169 2.031893 -1.4721038 2.3920646 1.6199274 -1.2794752 -3.067228 -0.464281 0.17159718 0.93219006 -1.4617692 -1.2574768 -0.14518943 0.89352226 -2.4821162 1.2441642 -0.53476906 0.52758133 -0.66135955 1.746487 -2.881294 1.4117273 -1.4041762 0.20116399 -1.5288223 -1.2831929 0.5478865 2.1435993 1.778792	Carboxyphosphoric acid is an acyclic mixed acid anhydride formed by condensation of phosphoric acid with carbonic acid. It is an acyclic mixed acid anhydride, an organic phosphate and a one-carbon compound. It is a conjugate acid of a carboxyphosphate(2-).
7641	4.31824 6.052269 2.4085417 -7.1980243 -0.10537778 -5.045 -4.972939 4.5244746 -5.7492647 4.0990863 6.5235157 -8.760854 2.5841908 -2.6479878 -2.8981783 -5.3158245 0.5552294 2.4622777 -8.263316 0.31753343 -5.866371 -2.8642442 0.5636986 -9.329247 -2.9171445 2.912868 1.1413536 8.1316395 -6.6000113 -7.2480054 0.39825928 -6.503636 -4.668716 6.491163 6.8772354 4.159793 -3.7692342 10.446233 -0.61625564 6.3132677 -2.7035666 -4.3693852 -0.41907167 -5.0264134 -9.036719 -1.1646698 -1.9658005 4.583992 -0.40568072 8.073359 6.779557 3.1008627 4.1037507 6.037158 3.6006145 -4.6260586 3.1364808 -2.1021624 -2.3664277 -2.638832 -2.5693116 -10.676733 2.9759421 12.476911 3.1820934 2.5916195 2.9391882 -2.527151 5.346032 1.0174241 -1.3589456 0.059943788 -6.880364 3.3973827 -2.8918808 -0.34273857 -3.620523 7.316198 1.0838223 3.1462092 -6.071649 -0.019560382 -0.98979634 7.7901382 3.2631636 -1.5406215 4.0153046 4.1955857 13.270485 -4.9164433 2.8468964 4.435504 2.4371827 -0.2646479 0.9636008 2.3231602 2.863739 0.5228014 4.8069797 3.6855044 3.2138612 2.9437022 -4.577355 -1.6143638 -8.902022 3.4287772 0.37749243 -0.7190914 -1.0501664 8.7414055 -4.167464 -0.20016462 -9.063128 -1.5162952 0.27751946 1.4607234 -1.3319856 5.682404 5.709815 7.306319 9.483802 2.2326262 -5.05163 -1.0417037 3.8260562 -12.141229 8.213213 10.908847 2.514657 6.076461 12.232765 -3.993084 -5.492508 6.9855494 7.3902717 -0.54402876 1.4897168 4.3264165 13.345133 1.1715946 -6.217944 0.05267511 -2.7116876 4.219911 9.896008 -14.766691 -2.5026739 7.5360637 -5.7275496 3.2761168 0.612912 0.8381705 -8.47739 2.6339335 -2.3871443 0.76213 6.8483896 10.079366 13.864333 -2.2306826 -12.637136 1.3705887 -5.693628 -8.158968 5.789805 -1.5090688 8.590499 8.232871 -8.221696 5.9118857 4.9470377 10.730207 -1.7011931 3.3160958 -4.114637 -0.9994505 13.068705 8.311119 -10.755758 -13.505461 2.7612689 1.5140471 -5.281012 3.1222584 7.359754 3.6351724 -1.788089 3.0343676 3.8776374 8.003262 1.612488 12.710615 -1.7549412 -0.56722164 0.9879161 -1.9183854 3.545443 6.7605658 2.4288793 1.6053044 -5.1215196 -1.8006899 3.0168025 6.575659 0.37607992 -3.6953206 1.2581121 1.4899046 1.2448575 4.3982086 -4.323964 -1.5823252 4.3574023 -6.9212794 0.8409269 1.4039404 -5.0989966 -3.6131942 7.704547 -1.597235 -3.3563719 4.7975025 -7.109519 5.7539916 -17.05272 2.825792 -4.24587 2.9958768 -5.993308 4.780426 2.6320217 2.0210505 -4.2235713 -7.74493 3.8958628 2.7615867 11.918499 -0.89775145 -4.517075 -1.1564533 -1.1484916 0.43187326 4.9452195 -2.3283408 3.2690556 0.8638766 2.3983219 -1.883255 -4.338087 4.3789506 5.288656 0.19958243 -1.3363974 -1.1286474 1.3107625 -3.6367462 5.5387554 -4.3702054 -4.187627 -2.9282997 4.1379323 -4.687978 -1.3005294 -4.6439867 7.038911 1.3475065 -0.27536958 -3.4669826 7.3399124 -2.9385183 -1.7645357 -4.9868507 2.696038 1.6787661 4.8944 7.880809 -2.7992835 -3.5531695 7.3482213 -1.9967407 -4.9063725 0.6020851 -1.3958993 1.2627935 9.472438 4.538129 2.534869 -4.1873016 5.9353604 3.769339 10.565634 4.0047584 8.604236 -3.4338372 3.3026614 -9.210962 2.300605 -0.6288248 1.8606217 6.0915856	Bis(2-ethylhexyl) adipate is a diester resulting from the formal condensation of the carboxy groups of adipic acid with 2-ethylhexan-1-ol. It is used as a plasticiser in the preparation of various polymers. It has a role as a plasticiser. It is a diester, a carboxylic ester and a member of dicarboxylic acids and O-substituted derivatives. It derives from a 2-ethylhexan-1-ol and an adipic acid.
45266521	-3.1533687 6.086822 -1.352023 -2.5990694 1.5916152 -8.229085 -6.05376 3.4451187 -4.029212 1.575944 3.8987362 -5.449844 2.0109491 6.3157177 4.1710515 -1.4248505 2.3118112 2.0674434 -10.4088335 5.5625606 -6.0804195 -3.241119 -0.59576523 -7.940727 -1.2022693 -0.24291271 -0.16037434 7.5004244 -4.2256355 -4.0128818 -2.452704 -2.2458546 3.3403444 1.8547332 -0.23843901 4.987316 2.521588 3.8326752 -1.445871 2.4646494 -2.8966749 2.2158854 1.9894831 -3.9923482 -3.282803 -3.4725375 6.5783195 -1.7181017 -1.227239 4.2853646 6.4583454 1.6875292 3.6566393 3.1911073 -0.7255961 -2.5615156 -2.442217 -4.60474 -4.5728283 -0.96152544 -3.324211 -1.015883 -0.21841507 2.773297 -1.6352477 3.0712504 -1.3208268 -1.2413522 0.059102938 2.6269267 0.44024196 4.822387 -2.3796048 1.0127819 -2.772101 -0.67442 -4.5590496 5.1022344 4.277026 8.127883 1.6376209 -2.1359124 2.126081 0.16653538 -2.1371357 -1.5703874 3.0713277 -0.6620627 7.577954 -1.1536045 -1.304787 -4.879032 -0.599728 1.0354866 1.4220895 1.287691 -0.84477496 -0.43378457 -8.553235 -0.30925775 -1.9020606 -1.909086 -6.330699 -4.985672 4.08423 0.026502505 1.4459727 -4.5025454 0.7739415 2.6960406 -0.83000207 -7.017146 -5.9197307 -1.2141267 5.773725 -4.7579565 5.0087905 2.1644773 1.7800374 6.683663 2.198526 -0.5545005 -6.974295 -0.5818645 8.221439 -7.4540396 5.277508 7.6760693 1.0000918 1.5545989 8.882039 0.2131525 -7.888089 3.08922 8.249819 3.766443 -3.4867449 -6.3117967 4.0481043 5.080879 -4.1684165 0.36183834 0.08356166 5.7019434 12.181523 -9.605033 -0.40157193 0.94165987 -6.937416 4.0914116 8.983674 -3.8592663 -13.30345 1.0582035 -1.1461029 0.8747893 6.4087152 1.3072898 3.5120726 -7.5803366 -3.2536378 1.0495155 -3.2185378 -5.581 5.5341334 -4.7868304 10.673728 3.1616628 -2.7149441 -2.2964811 -2.089759 0.42304552 6.5298824 -2.0961645 3.044568 -4.5696573 5.9011297 1.2778332 -6.831122 -3.9537616 9.394681 -1.5368707 -6.232999 -1.0436785 6.704935 0.24827802 -7.1297126 3.744779 -0.9796 1.1434944 9.330667 -0.16383535 0.08921635 -3.4239519 -5.16628 -0.5220331 3.1127772 0.59250605 -1.6278267 -2.6862454 -0.56374943 -9.708176 2.4238153 1.5651963 -0.27810693 0.66683435 0.5533218 -1.2853802 6.970439 4.0295186 -0.82615143 7.3547406 2.0872836 0.21896625 6.1981916 1.4072694 -5.9286723 2.8388326 0.6408569 -4.087707 1.8453878 -6.3880024 -6.524723 -1.7001024 -10.340384 0.798278 4.7314987 -1.3093688 0.39962268 -2.0210571 1.2592398 8.704415 1.7548628 -2.7171025 -2.4359682 -0.77370536 0.054817572 -0.02322746 0.3563984 -0.1974126 1.4663099 -4.5556498 -2.4864392 -0.7901834 1.3185439 -4.025434 2.3956213 -0.19329034 -4.2002873 4.0825887 2.4959607 6.3336067 2.4240122 -0.060993716 -6.7540092 -0.42106912 4.7791142 -7.3226633 1.082841 -5.0294414 -0.52153426 -3.8777208 -5.883522 1.8946675 -6.582267 -0.87040675 -0.2891547 0.86802876 1.2358488 1.8403518 2.180384 -1.2629777 0.34089762 8.829926 12.5073805 -2.8960164 2.883456 3.074476 -0.59450305 -1.7993698 -6.338752 -8.029646 -6.183391 6.796362 5.9090233 -4.019611 4.745117 -0.37928694 6.5708756 -0.7850513 3.8579445 1.6071708 7.772537 -3.923537 2.1879547 -3.102407 0.9461783 0.24336806 2.0956914 4.412554	(R)-3-(5-benzyloxyindol-3-yl)lactic acid is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 5-benzyloxy-1H-indol-3-yl group at the 3-position. It derives from a propionic acid and a 1H-indole. It is a conjugate acid of a (R)-3-(5-benzyloxyindol-3-yl)lactate.
121596228	7.1888256 3.665938 -1.2507386 -1.90502 -2.2129567 -10.402813 -6.422976 0.952962 3.923296 9.397638 11.011426 -6.161031 -4.4424095 10.801712 5.1042113 -2.6966128 8.508186 -2.8992307 -12.00334 9.671286 -10.8721075 -8.52276 -8.619525 -2.2203643 -9.798825 -0.32877207 0.6470035 16.195545 -5.1177406 -3.4909523 -0.94437385 2.2562156 -3.1210382 8.316426 11.051469 -0.12587872 -3.150478 6.515789 -5.235197 -3.221243 -6.145719 3.0934846 13.3686075 3.9587617 -2.059533 -2.2168496 7.206019 -4.6891813 -5.330214 8.532687 6.5259857 -3.8382213 9.134055 0.64166147 0.8235338 8.953478 -3.9996798 7.6544275 -5.1956587 -0.8859782 8.130382 -6.2009425 -4.3018928 9.308301 -7.5355735 -1.5446306 2.5266044 3.6847425 5.4826627 -3.723285 -4.89289 -0.0726392 -2.4349124 -0.760244 2.1743894 -8.034612 -6.9070396 13.232442 7.1678476 8.093769 -2.2675893 -3.9053857 -1.839556 7.565405 1.5103704 -8.010723 0.8778438 -1.6624728 13.086743 -3.6621518 5.798004 -1.5221822 -8.023426 4.154483 -3.171327 4.54415 4.3719606 -2.2642052 -4.142761 0.1440992 -3.44961 -7.1348577 -10.736544 2.959793 6.9169283 4.4149494 -9.412336 -12.967434 -4.875995 8.002211 -15.707923 3.8090909 8.987937 -1.0118737 9.122397 -4.568934 0.3571104 0.09272365 4.381911 11.6954775 6.7414904 2.809853 -6.9590507 -8.196791 9.835946 -11.699556 12.471941 1.4933983 -3.6057425 8.31971 3.5205982 -0.5251418 -7.603181 5.5061774 5.9287667 2.5148535 12.306392 0.9697524 6.884373 8.290046 -8.646658 0.87128836 0.6410295 2.2519522 5.673288 -1.5565697 -7.3123903 9.592422 -3.5078866 -0.45086423 -0.36054683 -2.7332816 0.08316735 -3.5197043 6.05888 0.43600607 5.4266148 2.7087007 6.8277597 -1.7361175 -8.6811495 1.4507805 -9.926605 1.05322 -11.07017 -4.6720734 10.949145 0.7274474 -8.102364 -2.9481525 4.3240333 4.5947375 3.4424427 0.69236183 -3.3501592 -0.6929247 3.0224621 12.0188055 -0.7806068 2.166276 -3.4827843 13.157532 -7.405128 0.71057296 4.873113 1.9150004 0.6014623 -1.1249776 4.030392 3.513645 9.22276 9.683565 6.4814262 -3.094142 1.0280421 -0.7637839 8.011237 0.5736502 0.7913944 3.2698824 1.4404275 -3.9182403 10.181109 10.084834 7.3755484 8.793726 1.8292936 2.3522434 2.3614619 11.127742 -3.906609 -3.2421398 -8.922972 -4.8315372 2.0912862 2.8984842 1.9651711 -8.064616 -4.615193 0.613564 2.7969 -6.2375464 -6.337226 1.34455 3.482433 -10.323462 -2.970692 3.0538504 2.1192732 7.8399596 -1.5668955 2.5557606 5.9153624 2.5919402 1.6204813 3.596289 6.5989275 1.6428847 -3.7852569 -7.7904468 -4.2374277 -4.362766 -3.3201222 1.8709176 -6.1842833 0.9023694 3.900795 3.2339864 -3.7073326 -5.7311234 0.29311514 2.6067119 0.50264573 1.4539018 -3.0043898 7.9751377 4.669736 -7.922471 2.1784804 1.3131869 -4.8410215 1.7053185 -1.4905162 0.2567848 -5.4296365 -8.196154 -1.0903156 0.23087992 5.608354 3.419307 -1.769302 -3.3369186 -3.6396601 10.711736 13.092001 -1.5922074 -0.10667671 -6.160282 1.2497877 -8.599563 -9.719962 -6.8201833 -1.7264978 3.7865362 5.386806 -11.998101 -7.301822 -4.152988 13.276062 4.7880435 7.189045 -4.674906 15.304107 -1.0874112 -2.1565557 -11.189344 -0.8829372 -3.3462958 5.1136627 6.0731215	5alpha-androstane-3beta,17beta-diol disulfate(2-) is a 5alpha-androstan-3beta,17alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3beta,17beta-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol disulfate.
144935309	-2.1631017 6.6707873 -2.4832904 -3.5168378 -2.7653098 -4.9221735 -3.1352236 4.4029703 -1.7176603 2.4972947 5.3358893 -8.726426 0.9633495 6.019757 1.0515414 -3.2040374 0.8114014 -0.8897042 -13.427232 3.2531595 -5.3270235 -6.4699078 -2.7861512 -6.269273 -3.8284402 0.081413895 3.2889147 5.873669 -3.4986885 -7.594956 -0.46752605 -3.5297694 1.6233525 7.192744 6.205811 7.6268845 -1.6878859 4.3564205 -1.3683289 1.7967292 0.39728704 -0.6542599 -3.209652 -3.8589365 -4.5293097 1.5277474 2.4239454 1.9281001 -1.5026501 5.7167277 6.2034917 -0.108045086 2.2209976 5.0845165 2.4919298 -2.951067 1.8593138 -1.2162791 -2.8493953 -2.8288393 -0.53866994 -1.2060132 4.276929 3.780886 -3.6832356 3.0065138 3.1597564 3.4624407 -1.1816981 0.21379209 4.2425504 3.409127 -6.35468 0.4013455 -3.9286323 -1.0707618 -4.4531507 4.496032 5.5124826 5.771234 -4.9325347 -6.257918 0.62367326 5.295166 1.0189795 -3.1547728 2.4279459 2.414413 7.235713 -2.3531275 -2.590381 -1.3991224 1.3639106 2.6203995 0.23466481 4.332581 1.5923994 -1.7075125 -2.5700657 1.7373428 1.5305691 -0.5078803 -7.784977 -4.16782 3.3539383 -2.3481584 -0.21508008 2.199162 0.014899477 3.0999565 -5.55795 -3.0970705 -6.2638087 -2.4206645 4.9271846 -2.6333935 0.048702814 2.2711453 1.4765192 8.277561 3.82739 0.39857292 -6.9834394 -2.4647627 3.4473443 -4.013563 8.870354 6.4072022 -2.243748 5.262465 6.783001 -0.48812824 -7.8325815 4.7463 8.409509 -2.7738957 -0.30880493 -1.2492607 11.217566 5.8887377 -2.5674887 -4.565174 0.627281 7.111087 8.501619 -6.084749 -2.7345889 6.0322638 -6.089568 -0.31738085 2.5456738 0.67094785 -13.565552 2.2291858 0.8977896 -1.9589679 7.5677304 3.363331 5.1857505 -5.2200665 -5.5609007 1.3130977 -6.2131557 -4.7629724 6.3217363 -3.5954869 8.072353 4.197055 -2.989348 -0.27431065 -0.82831395 3.6915808 4.1543965 -3.7364273 -0.43708408 -0.42764843 8.896295 5.55368 -3.1738253 -3.743528 0.29664424 -2.6283414 -4.533848 2.0262198 4.5673695 -1.79925 -2.0720701 2.20659 2.6821122 -0.42900062 6.4932976 6.0505395 0.7086973 -2.4333436 -2.1846335 3.3224013 3.6919055 -0.2486653 -0.42280394 -1.9001145 -0.9519393 -3.986129 4.098348 4.9861417 2.0863862 0.4212469 0.22375345 -2.616311 5.2079697 1.3836359 2.49789 5.2499933 2.9082854 1.5001081 4.2464437 1.9426063 -1.1249313 3.1081023 1.3459835 -2.0432038 -1.118934 -3.2830913 -3.7089858 1.0815896 -9.008906 0.079526536 2.121541 -2.3664684 -1.9680434 -0.5047313 -1.7315841 3.1548505 -2.6333985 -1.0265719 0.91451716 -1.8487349 2.2635844 -0.77864474 -0.37517267 -2.5711586 1.929562 -4.682408 -1.0673008 -3.7607667 4.0983896 0.37058914 1.7257967 -1.1663201 -0.9738686 5.3722644 6.3819222 2.0445414 2.5247147 5.5876784 -2.4955587 -1.6160407 4.1055756 -4.8471904 -1.3040829 -1.2896423 1.7354821 -6.840682 -4.6981487 1.3825446 -3.0861466 4.0352526 3.1403468 1.9823656 4.5198483 -1.6072327 1.4284261 -0.24497902 -1.7389443 2.5205245 5.962432 2.8931265 1.6428205 0.59995747 3.5888953 -0.66783977 -6.4010797 -0.7696454 -1.0382435 1.5299585 8.505912 -2.0993876 -1.9425503 2.390854 6.975205 1.608153 2.586709 -1.2230567 7.721234 -5.35283 -0.0012605041 -6.056319 -0.47461498 1.9966016 2.6763005 3.1709502	6-[(1,4-dideoxy-D-ribityl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil is a nucleobase analogue that is uracil substituted with a (1,4-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
91997555	-2.1472118 7.9858866 -9.903998 -1.0809972 2.102553 -7.611925 -9.280178 4.6873274 -11.047139 11.715294 8.603929 -9.919236 1.472131 10.054421 11.682469 -4.3457294 2.4176447 -0.47781184 -14.501431 5.0809917 -6.4184804 -4.427541 -1.1734865 -4.562151 3.8799093 1.6598679 -3.2984407 7.8512244 2.6783934 -14.755117 1.1067562 -0.31968966 -0.41407225 7.166492 3.61313 3.7734406 4.0978193e-06 7.216847 1.0464348 -3.516725 -2.8880506 4.4558697 5.1540236 -9.160016 -0.91739345 -1.4900372 8.565087 -8.056608 -3.0655422 4.9763546 9.853627 -4.52793 8.846719 2.4517446 0.072641574 -0.94608116 -3.127765 -8.6883 -6.353339 -0.43083423 2.6576917 0.4254689 -0.34810385 1.7141392 -5.403246 4.2376337 0.69451123 -1.5619669 -3.9311545 0.424538 -1.1258978 0.8159068 -5.567867 3.1923215 -1.8189337 -2.6793885 -2.1499853 3.3701115 9.227532 7.0581846 3.309454 -3.9797833 -0.9547196 0.96980566 2.0768535 -2.3064368 4.813924 -2.1468518 5.1247435 -1.2053673 0.7052733 -5.339604 -1.0293771 -1.4172119 3.1123405 2.1806397 -1.7390584 -2.612562 -5.0683913 -3.5003266 -7.725031 -7.2973046 -3.9982638 -1.035784 5.6519485 2.4134872 0.5544994 -7.4214163 -0.56047994 2.5451517 -9.19498 -3.2696178 -8.456391 -4.692086 7.6870537 -0.8319976 7.251363 5.3087974 -3.9864852 7.0577826 3.9908895 -3.8798628 -2.3462427 0.79663694 9.14218 -9.581242 6.5066557 8.949728 0.36753106 5.511827 11.321985 0.65399146 -12.315584 3.0104709 3.97942 4.367458 -2.0642543 -6.3831477 -0.8640694 3.077491 -4.7458987 0.031722516 1.2545965 1.429291 8.660359 -3.8766198 0.47740737 -1.1682802 -7.5270014 1.9401271 10.447553 -11.711406 -13.092415 4.799971 -4.4304924 -6.036831 2.9649749 -2.4594946 1.2054389 -7.970148 1.5697291 -2.2574422 -7.3709707 -0.5060638 8.90302 -3.5892913 10.892802 8.55244 -5.6343174 -1.1070035 1.8650832 0.036527753 7.353049 4.391742 7.2818995 -6.029784 5.2980356 0.06592355 -10.208552 1.3621486 10.230161 1.9736451 -7.30039 -4.4562078 4.630721 -0.8292917 -12.741982 7.7498884 -4.351333 0.07318874 9.481006 -2.6272678 -0.6720542 0.9011159 -4.3410006 -4.6908293 7.196991 1.8869908 -0.18433414 3.2482042 3.7129946 -15.039292 -0.6557012 -0.21456395 3.4813497 3.1541727 3.0885081 -3.42815 5.1746583 2.997033 -5.018353 14.480026 7.4193897 0.08943209 9.129273 2.6690662 -2.3504448 7.968775 -1.3616673 -5.4274735 2.7274995 -13.749732 -8.3426 -4.082265 -5.8309917 0.9845532 7.546177 -3.081147 4.603496 -2.8168778 5.3257275 13.419609 1.3564166 -4.367581 -1.8349977 4.176506 -5.9425244 -1.4620469 1.2830687 -5.9783616 -0.9275393 -3.9931316 -4.189519 2.1124938 -10.158969 -3.1102195 5.870703 1.26894 -8.067579 2.6261923 4.1951933 6.2085104 6.999326 5.0214953 -2.242546 1.3994468 4.7937164 -2.059644 0.3620116 -9.165413 -0.42340642 -0.50681525 -7.468161 4.519212 -8.6261215 0.6606169 -0.62313575 -0.91438377 1.04034 9.880885 -0.8721461 -2.1618435 -0.4958865 7.504654 11.816095 -10.045115 2.9520106 9.852191 3.9098723 -3.1953473 -9.621626 -8.543109 -1.4990485 11.875973 3.1253011 -2.7877703 6.339894 -0.9520399 3.9887714 2.021198 -1.6688143 1.6608893 7.2048726 -2.954249 1.4243909 -6.0897303 6.5780745 3.9251716 2.667902 5.182279	Methyl violet 2B is a hydrochloride obtained by combining Methyl violet 2B free base with one equivalent of hydrochloric acid. Used in Gram's stain for the demonstration and primary classification of bacteria as well as to demonstrate amyloid. It has a role as a fluorochrome, a histological dye, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent and a mutagen. It contains a Methyl violet 2B(1+).
53356716	-1.2671626 28.26643 -0.23777866 -11.972339 1.1881984 -32.685165 -10.2712145 17.479883 5.8305945 5.9061375 16.485815 -28.119404 -3.7013845 21.035769 5.247626 -7.5481677 4.078634 -1.032215 -43.698982 18.363567 -24.384058 -19.681599 -18.078543 -18.912539 -16.50572 5.043806 1.3423399 18.575493 -8.5013 -23.907465 1.594868 -3.8974757 6.8165736 19.695953 20.028782 12.728866 0.7526074 16.815378 0.14229265 4.7220674 -12.677071 4.218933 -7.217157 -11.570886 -21.69873 0.70185363 9.934324 4.2544174 -2.5277345 16.024677 24.08882 -0.04645869 9.50357 15.715948 16.40529 -6.011621 1.6672349 -3.1925733 -11.411192 -10.670068 -2.4018826 -12.726484 13.906904 15.725774 -14.484942 3.5731363 9.293905 5.8091073 2.3222816 5.5195293 5.646263 11.388965 -20.969322 4.2925243 -9.927201 0.3028183 -21.182905 16.228985 10.528597 18.235685 -10.893245 -16.930803 1.7900717 11.839719 1.7521989 -6.9632783 11.960135 11.995713 22.698412 -11.997408 -6.8438053 -10.614889 3.9166358 4.436537 -2.9832861 7.07318 10.472547 -3.5350506 -6.5330076 2.9545562 5.9788966 1.9877777 -22.491976 -8.463086 5.67266 -6.989213 -0.3550524 0.78731924 0.81027365 18.65397 -16.407093 -11.096187 -14.1701565 -4.4889436 19.940151 -7.695728 0.18189567 7.561677 16.898218 19.325888 17.778217 -0.7263345 -33.959114 -3.498479 18.055386 -21.744211 37.717537 26.30189 -7.7456474 15.284822 18.012611 6.0693746 -26.651005 19.03464 37.982983 1.7929238 2.8181808 -4.7175727 34.729736 16.981857 -3.585902 -7.646844 3.8858187 20.340433 35.896194 -24.533804 -9.115629 25.651142 -24.407719 3.2382731 21.691296 -1.8033686 -39.23973 4.7694807 -3.767232 4.371604 28.982882 18.78995 23.284382 -16.337893 -18.602407 -0.08631039 -25.965416 -13.6252365 11.122255 -20.61798 44.809856 11.785688 -12.508034 -0.85227346 4.034819 7.621148 19.206236 -9.600991 1.4582504 -7.213307 29.563095 13.413955 -7.516277 -8.615373 4.5676985 -5.9819484 -14.195073 1.0983021 20.996437 0.47213662 -5.368453 2.309124 4.923195 0.420025 27.029343 12.406979 3.319172 -9.759187 -8.906974 4.3937674 2.9449732 -2.3758407 -3.8689735 -6.888867 -5.629581 -11.261886 12.075382 18.336166 6.219418 4.089907 4.4519677 -6.22937 18.380398 13.915921 7.9741793 8.875004 1.5408051 10.997235 6.301958 14.470556 -7.576875 11.512593 12.196378 -5.7760596 -2.5703113 -20.704115 -15.6575575 6.159017 -25.743603 -8.840558 -1.8234898 -2.9558985 -2.1882834 -1.953914 0.9479657 17.088318 -8.18073 -5.457184 -0.17002702 -1.1709672 16.5423 0.8495594 -4.7864056 -4.59035 4.9265504 -12.164873 -9.206077 -5.190495 15.1838665 -6.0550075 2.3028286 -6.394008 -7.997217 1.7493714 19.678587 11.900569 8.261298 7.145562 -6.470918 6.1849256 9.06983 -21.922022 -4.0749226 -6.118448 -0.100762606 -14.380206 -6.975937 6.8122582 -1.657126 -0.1322484 6.600631 3.2728212 9.317857 -5.425568 3.849502 4.5019493 7.103078 6.2572107 35.435577 8.088967 3.2013412 -9.179028 -1.912457 1.2932281 -6.1643534 -10.661127 -3.9885492 7.6325264 19.817652 -11.830223 -1.060249 -5.9777203 14.700795 -4.870611 16.214249 -6.007153 25.34093 -18.095158 1.0895714 -19.289541 -5.104708 3.3733423 9.837808 9.902138	Coenzyme F390-A is 8-OH adenylated form of the deazaflavin coenzyme F420. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin and an adenosine 5'-monophosphate.
131801203	8.764144 23.156458 5.0177846 -8.535877 6.3162403 -25.97731 -8.448896 16.768873 1.9414226 18.460688 20.161354 -17.093576 -1.9764299 10.366565 7.4278607 -12.695651 6.7175293 2.0901053 -36.802937 12.327 -23.327843 -22.190273 -19.443073 -19.252203 -18.032505 12.796032 4.276475 22.900196 -8.702357 -19.376505 -1.4408838 -6.5852394 1.3228682 18.421877 24.376566 10.120682 1.4294176 24.708227 -1.7410444 6.939691 -14.1881485 -3.7134392 -1.140024 -10.253334 -20.91086 0.34848636 7.7846546 0.15111598 -4.7128596 11.322023 26.934818 -0.31891322 18.962608 12.347375 20.594625 -7.3337026 2.544036 -3.5499578 -9.767052 -13.235983 7.490155 -16.345013 6.9506974 17.505882 -0.6994023 -2.2394385 8.9812765 3.929767 7.3139205 -2.9902377 0.9458727 7.5492496 -21.930319 7.5844865 -0.9574027 1.2691894 -19.27417 12.105594 7.2228203 7.1357546 -9.615401 -12.140041 0.30049244 11.08347 4.3937426 -2.5834217 14.138166 7.976776 20.82896 -13.821861 -2.4036 2.8202436 10.840404 0.7818729 -9.428448 0.8595152 14.255645 -0.619259 5.788544 3.764442 9.992593 7.7331824 -14.643832 -1.4700254 -3.678128 -0.65918964 2.0367992 -4.0336757 9.113848 25.925976 -21.404057 -4.607097 -17.010763 -3.9848976 17.025845 0.9905701 -3.352234 1.7678398 17.172049 16.613897 25.5936 -2.930395 -27.064734 -1.5291977 16.87287 -33.008804 34.235424 21.226028 -3.7723064 25.881802 19.556906 -3.2033844 -19.757353 19.629679 29.516388 2.687526 12.086453 1.7115396 30.803839 18.241306 -2.1234002 -7.0177445 4.143552 19.847853 32.10987 -27.045748 -6.2045403 30.196026 -25.922709 2.4016705 16.645994 -0.3262444 -29.180565 1.602105 -8.7509365 5.4508867 20.933311 24.141296 28.985083 -13.0273485 -19.33918 5.376851 -23.040562 -14.450292 14.151859 -12.130379 29.049904 16.98398 -22.757198 1.4127296 7.9397755 16.501907 11.3535595 -5.7121043 1.9460418 -7.916701 27.620815 12.134282 -2.2709951 -7.457728 2.6329992 2.2198675 -10.585163 -4.4684725 15.388041 0.0428762 -6.4704437 -1.525629 6.068805 3.8378785 15.484236 18.080893 1.6313983 -2.1785846 -7.981838 6.5794797 5.7643833 0.42299235 -0.3009443 0.5869042 -11.318281 -14.146476 12.41289 19.641586 4.345781 1.3452175 3.8296454 -6.064703 13.425068 12.070415 0.82607603 4.9649644 4.383394 -2.6432853 0.846415 9.422182 -6.517331 4.695492 14.7545595 -4.0177894 -2.929004 -7.2902956 -12.693328 9.397283 -24.812803 -10.89529 -6.952746 -1.5101701 -1.8911046 -0.50160754 1.1990619 14.622853 -5.8649373 -10.623795 1.3667879 2.3297937 25.663723 -6.321165 -4.9650254 -8.199474 5.55325 -2.5036836 -2.5706065 -7.85892 12.55443 -0.3782023 3.9337106 -6.3435073 -6.02979 1.3588018 18.93062 9.162474 3.2170954 2.0848413 0.54841727 7.319045 10.983619 -21.894257 -10.124315 -8.096624 -0.36593875 -11.301254 -5.5741744 -4.6119246 6.7429047 -4.3095427 7.454641 -0.6129836 13.602332 -7.0246315 -3.5288005 5.2373075 13.87954 0.32981282 22.74714 10.013936 -0.7626811 -13.706964 4.94583 -0.022822842 -1.5121522 -6.4967904 -9.504427 1.6711258 18.359425 -6.885634 -1.5256598 -8.428069 12.36422 -0.6621052 17.287842 1.2799947 19.59516 -6.1292067 6.272126 -19.64922 1.7727597 8.189621 6.376124 11.276573	(15Z)-12-oxophyto-10,15-dienoyl-CoA(4-) is a fatty acyl-CoA(4-) that is the tetraanion of (15Z)-12-oxophyto-10,15-dienoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a (15Z)-12-oxophyto-10,15-dienoyl-CoA.
86289376	5.6200695 13.1458645 6.167594 -9.308075 -1.4762464 -12.20261 -6.554924 4.653862 -8.491188 8.819573 18.538649 -8.762924 3.9495068 -0.55390096 0.1334595 -5.573339 2.4992945 7.9228125 -16.056032 3.7088015 -7.26991 -5.238788 -2.6367092 -13.0801325 -7.7036486 7.1569624 2.0459425 13.81693 -6.9351506 -10.00698 -0.39048237 -9.767202 -5.898733 6.747349 17.776081 9.106127 -1.12417 14.202063 -0.0043999217 7.92083 -1.6615452 -12.427122 -3.59004 -5.673357 -12.511365 4.4708624 1.3920835 3.592891 -5.308054 6.3214765 15.84858 5.80527 10.51019 7.657447 7.4258957 -8.807903 0.14465576 -0.20458329 -3.971369 -5.8669004 0.84622335 -12.583074 1.7482983 16.040154 2.1178656 3.0234747 4.929131 -2.352981 9.02832 -8.71794 3.6682553 1.4787743 -8.391507 2.8347516 -4.2851076 4.062711 -7.6190968 10.008083 4.40937 5.9463544 -6.899296 -2.260574 1.3483412 10.826426 3.0229695 -1.8979993 3.7689517 5.76376 14.08249 -8.022695 1.9442852 4.0764027 8.561694 -3.3212345 -6.1199536 0.87323785 3.9864712 -0.18102716 3.9445903 4.653197 8.369788 4.2346406 -8.600594 -3.2235897 -11.741972 3.2935796 0.71458954 -1.3977863 5.3119307 11.281477 -7.212236 -1.304702 -13.7952 -3.8483875 4.0115933 3.6524956 -9.213092 6.0196605 10.947905 9.881633 19.546106 0.4447957 -3.696266 -0.36509287 11.025787 -24.673962 15.683834 20.738005 -3.2398767 13.483313 14.040396 -7.2406454 -8.809813 6.636361 13.398133 -3.533002 5.9511266 0.455873 19.149971 5.2505894 -4.63133 -1.3420141 3.1320345 8.167683 16.597876 -20.544828 -2.1330848 17.376278 -11.344881 0.52896595 1.8101009 1.4850605 -15.568977 0.33881545 -1.9941778 3.8313253 5.5590024 14.323511 19.899149 -4.2064977 -15.8250475 6.507479 -5.1209965 -8.9625225 11.919147 -3.5642447 8.739591 11.472059 -10.085612 9.857531 4.2812653 11.905145 0.08452226 1.1403377 -1.5870249 -0.0839213 19.916317 6.295395 -7.508418 -11.658555 1.8995012 3.8885815 -7.338764 0.75162804 8.511244 2.485927 -3.3018029 -0.42387837 7.238091 8.995695 4.669172 19.280445 1.067111 -2.7259128 -1.3072054 5.7217083 7.4116726 5.75004 4.6442275 2.7893493 -6.979222 0.8332121 5.3450623 4.709444 5.861977 -4.36509 1.8464271 -3.8122945 4.2204547 2.4850473 -5.915876 0.19724777 5.5102525 -10.053018 1.3933777 -2.1377835 -1.6657733 -5.688213 13.396122 -4.08687 -5.1276245 11.347634 -8.152648 6.47504 -22.732777 3.0324018 -10.093773 -1.5782729 -7.480845 7.722609 5.545429 6.4601607 -4.274298 -8.16149 5.7752604 -0.8236294 16.606163 -3.754825 -9.7335615 -4.9920745 0.67432123 -0.8854118 2.3721802 -5.996279 4.4626255 3.3380792 -3.2930484 1.2705145 -5.2294693 15.131861 11.335414 2.5647602 -0.40840954 1.8183426 4.9347777 -4.802147 11.087727 -10.549598 -7.735963 -5.158672 6.2400794 -6.8743343 -0.51239336 -5.791027 7.5287533 1.2032856 6.873666 -3.697542 13.308916 -5.709413 -6.2661777 -0.23362087 2.7979038 1.9177537 5.2024827 18.037767 -0.48491523 -4.607279 8.091745 -4.671762 -5.1508865 3.2557688 -8.7187395 0.41768837 12.995111 6.801149 2.1594775 -7.2317414 9.178313 6.4907207 11.747392 2.640571 9.1111355 -5.258312 6.8878713 -5.756537 -0.5098246 1.7513274 4.404964 5.3221126	2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-) is a 2-acyl-sn-glycero-3-phosphoserine(1-) in which the 2-acyl group is specified as arachidonoyl. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine.
52921892	4.3418646 9.795072 0.69642216 -5.679222 -3.077646 -6.0905395 -6.897333 1.2984188 -10.853519 7.7260265 12.597888 -6.3868046 4.9884014 3.7422857 2.9454982 -4.0325303 6.398097 5.527927 -13.527934 4.296192 -1.4151682 -2.8627717 0.21238315 -8.320115 -6.626443 4.9142976 4.1977196 11.784293 -5.1280875 -6.5890913 -0.43209907 -4.9509063 -4.2890797 4.915186 14.151076 8.02858 0.5415603 6.9893994 -0.016686797 5.103395 2.1040196 -7.0355873 -1.5013652 -0.4885844 -8.141233 3.7474716 -0.19145912 1.5971555 -3.2252922 3.2110252 8.021123 6.299232 6.3174057 5.9685407 1.3341147 -4.4342775 -2.7563164 1.8007667 1.2912958 -5.2990975 1.0401257 -8.907679 -0.87238294 10.693836 2.135352 0.692333 3.3360915 0.10788682 4.8137946 -10.263591 6.1543446 -1.0191692 -4.8773866 0.54259145 -0.97965634 3.2174728 -4.6457725 8.187727 4.363812 3.2039907 -3.4566512 1.2888589 2.9072583 11.082052 2.1125271 -1.7864047 -3.2599487 -1.612198 10.258084 -7.4987006 2.99884 2.2973597 8.152198 -2.4732163 -2.161861 1.0764166 -1.6338713 0.91099185 -0.38546926 2.9534237 4.5006647 -0.27855006 -6.112041 -2.1257133 -6.0536613 5.8708005 -2.7009168 2.20321 4.099158 6.070054 -5.0206604 -0.40679023 -11.5925255 -6.0863547 -1.5897645 1.7070059 -8.479745 8.533885 5.6832085 9.395375 12.435071 -0.14665556 4.3337135 2.0076694 9.487106 -17.438679 9.451686 12.890855 -6.1730742 9.28579 9.382978 -6.0717955 -4.5764194 1.7753061 8.248036 -5.792164 2.8436239 -0.09733535 11.954267 4.137265 -1.9366269 0.34846002 3.6460712 5.349204 8.400451 -14.839746 -4.001046 8.351712 -7.2387304 -1.8936261 -2.0486608 -3.294874 -11.000871 3.381563 -0.6569102 -0.16379891 -0.99744785 8.945268 13.519801 -3.069977 -10.46095 7.387937 0.2930348 -4.6972785 9.161257 1.0583165 2.8774781 9.844168 -2.5353563 4.773309 -1.3127104 8.538805 -0.5126573 3.569931 -1.499472 3.4541698 12.067026 3.307985 -5.437655 -4.275367 1.3655015 2.3249288 -6.9098134 -0.59593076 7.142837 2.758564 -5.346095 -2.415064 3.9328547 6.6465673 2.8576941 10.426811 1.9810368 -3.335641 4.374214 6.701064 7.770689 2.9987514 6.391839 2.377251 1.8695449 2.6820745 1.3628663 -1.0425683 3.4583356 -4.5355797 1.1858475 -6.6477942 4.702057 -3.2923539 -1.7177533 3.8598037 7.967919 -8.500545 5.217225 -3.897232 1.6838577 -7.6639643 5.741773 -4.200146 -3.2688198 9.497829 -5.404305 4.1057215 -14.747775 4.9708767 -8.616857 -0.46992046 -4.2063417 5.836977 5.288169 1.7879652 0.6609736 -5.0158367 3.765416 -1.4700466 7.6051593 -3.968011 -8.282895 -8.757446 -3.9551399 -1.684064 1.6605585 -3.720461 0.16981432 5.2118635 -3.8654344 0.063777834 -4.747132 11.021544 8.987537 2.5076175 -0.89158726 2.6233206 3.8826206 -6.4471602 10.446477 -0.8563721 -9.440521 -5.7000456 5.4238987 -5.3071795 -4.898675 -4.2650666 1.2644004 3.4256496 9.4585085 -3.4199855 8.300834 -2.5904112 -4.714617 -1.9522382 -0.47749317 2.0153708 -1.3117322 12.358148 -0.62001854 3.2384636 7.153725 -4.9656587 -8.045443 7.8333297 -2.9277637 3.6460202 7.2683954 7.21386 0.53912544 -3.5005538 7.762024 7.692204 4.793738 1.2943397 4.730265 -2.0112052 2.5725985 -0.5158059 1.1822648 2.0350711 1.9488231 1.3914523	15(R)-HEPE is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has R-configuration. It has a role as a mouse metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a conjugate acid of a 15(R)-HEPE(1-). It is an enantiomer of a 15(S)-HEPE.
348137	-1.7879206 4.225537 -2.1173444 0.4022673 0.3714879 -4.845893 -3.8092358 2.0830972 -2.2015312 0.88596946 3.4471571 -2.9017577 1.4903065 6.184718 2.6026778 -1.0979855 3.4504464 1.9345541 -6.3868823 3.384036 -2.9351737 -1.5313731 -0.30905962 -2.848881 -0.8767269 -1.9407359 -0.27842918 4.705368 -1.992649 -2.4071414 -2.144487 -1.0838748 2.2157867 0.74688154 1.9819384 3.9954236 2.5653288 1.8132209 -0.5878866 1.0041881 -0.12389162 0.4219239 0.54027885 -2.3460948 -1.0987676 -0.35747162 4.9216714 -1.6345655 0.04994348 0.6804362 3.8267763 0.45827615 2.4029913 1.825396 -2.006452 -2.0035534 -2.7511518 -4.192502 -3.1635344 -0.27356726 -1.5058926 1.6565204 -0.50912213 0.6378014 -2.3700836 2.8170207 -1.6050246 1.2366979 -0.024313226 -0.5222851 0.29976478 2.121212 -0.82476664 -0.27635625 -0.7825881 -0.670146 -3.313896 3.6244595 3.7453573 6.376992 1.6467009 -1.8609699 1.3946245 1.2500696 -2.4134398 -0.35729486 1.2587523 -2.2147067 2.6542773 -1.8181792 -1.5138657 -2.0226154 -0.20071897 0.40224224 -0.29860198 0.4823557 -0.32741827 -0.5469593 -4.9898105 -0.8999743 -2.5143683 -2.2108314 -3.6294518 -1.991341 2.6168847 -0.27833205 2.2315588 -3.4004047 1.1080439 0.3535363 -0.85076755 -3.9892676 -3.2755783 -1.4599463 3.7523365 -2.9408576 2.8730533 1.2767003 1.4930892 4.7552304 1.7222753 -0.8034631 -3.6357167 -0.7164146 5.240635 -4.7526484 3.5779243 2.6839135 0.48597473 1.4404869 4.8262486 -0.7391781 -4.8929467 0.93975997 4.9919224 2.1686347 -0.7288658 -5.5701656 0.3478678 6.2786064 -1.5439368 -0.31151912 -0.19961745 4.123916 6.4676948 -2.53469 -0.6122831 0.9288424 -3.6917737 0.8153384 5.544245 -1.6522824 -9.290196 0.108206704 -0.6622822 -0.94715106 2.62333 -1.4423261 1.5273162 -5.4424458 -0.61880267 2.5652878 -1.8558676 -2.9047613 4.1776214 -3.0125134 4.341897 2.0872521 -1.236674 -2.7203615 -1.7205241 0.34573495 3.5504448 -1.9267303 1.8351172 -1.5253721 1.0807575 -0.97429746 -1.8970491 -0.49495584 5.6822686 -1.4479367 -2.7681518 -1.6505324 2.8669856 -2.058306 -4.8641167 2.2589881 -1.320925 -1.4720963 6.022848 -0.4563735 0.59696347 -0.8013035 -3.3758395 0.48518464 3.077143 -1.0904285 -1.7534511 -1.0380719 0.6746011 -7.120185 1.8278091 0.64354116 0.123531945 2.7814112 1.2686085 -1.4509492 4.8552265 2.1862907 -0.79912966 5.7924185 1.7803161 0.0055999607 4.2150517 -0.61423206 -0.6916182 1.369169 -1.9490683 -2.6620576 0.3454916 -3.43424 -3.4842002 -2.1704862 -3.841761 0.34062842 3.251697 -2.6295543 1.7899992 -2.8375766 0.17176546 4.294742 2.5959716 -0.7541353 -1.7074852 -1.5703306 -1.3223634 -0.84272933 0.74569905 -0.47333533 0.35752526 -4.563892 -2.549147 -0.5987216 0.34625828 -1.4204404 1.3314174 1.6577972 -2.367995 3.0013468 1.7089412 3.8052237 1.9742911 -0.7682731 -3.9617279 -0.69626856 3.3732162 -4.8960123 1.7525052 -3.195727 -0.583392 -2.5355346 -4.512967 0.76758933 -5.508228 0.07081378 0.9005813 0.826488 0.82211214 2.2972944 2.2374325 -1.3610605 0.47480285 6.0325985 5.2754283 -1.8840976 3.8384392 3.2966287 -0.045883052 -2.3276813 -5.169095 -4.4532704 -4.8097486 4.5265427 2.0085502 -3.2797754 2.4627776 0.09660575 3.4728725 0.022360861 0.89631593 1.1777744 4.454353 -1.4625251 1.4593941 -0.5187069 0.42966112 0.4942501 0.94990146 1.8795443	4-quinolone-3-carboxaldehyde is a quinolone that is 4-quinolone substituted at position 3 by a formyl group. It is a quinolone and an aldehyde.
12304609	0.8280673 1.095172 -0.32353303 -1.4721775 -3.6183567 -2.3680742 -0.4380689 -1.8849179 2.2752569 2.0739934 1.2234873 -1.8432744 -1.8488817 4.137785 0.7440554 2.1381488 3.3477962 -1.8362231 -5.080321 2.6167448 -2.5274606 -5.055904 -3.5824184 0.1576056 -3.1241112 0.41603824 0.22971153 4.528151 0.23356451 -2.307833 2.202365 -1.3336054 -1.795407 2.8826618 6.0965986 -0.12294833 -1.3570824 2.1981192 -3.11618 -0.11314748 -2.6147115 2.1359093 2.727811 -1.4881936 -0.44610733 -1.2083018 0.7547337 0.47417045 -0.729481 3.736674 3.4567032 -2.5874581 2.253781 -0.6236747 1.6819937 2.226632 0.33010143 4.1245213 -1.2696855 -0.42937595 2.2341793 -2.6428115 -0.3377905 6.257243 -2.305779 -1.6314363 2.1300597 2.7780306 -0.09205697 -2.7602956 -2.2631836 1.9971212 -4.8251376 -0.8652117 1.5377753 -1.585099 -2.5697992 3.599984 1.9611859 3.3362503 -1.9909455 0.44158688 -0.73717386 3.3747523 1.5048642 -2.8582873 2.0983179 -2.1678143 4.4421306 -1.256601 0.07899675 -0.16526888 -1.2770027 0.5154539 -1.6873231 3.5439 0.6933818 1.7768964 -1.5683686 -1.6000042 1.9563619 -3.0752604 -2.7400155 0.43621162 2.5616333 1.4988984 -2.6696863 -2.1833916 -2.323226 3.041132 -2.8885658 -0.25363284 1.229326 -0.23091395 3.895622 -2.568871 0.14414513 1.5248798 2.4923594 2.231456 0.55206853 1.3749851 -1.3681514 0.2330685 2.923656 -5.1661396 4.121435 2.9481668 -2.3854384 2.7563798 1.8593347 0.41485822 -6.302827 2.2524362 4.759082 0.5343398 1.4584335 0.9256433 4.698925 3.769209 -2.5808387 0.18637162 -1.2424027 0.5884573 1.4624102 -3.2335339 -3.1987953 2.7994723 -2.3726053 0.285999 -1.7412906 0.6265639 -4.4370503 1.8705494 1.8490756 -1.6231108 2.7983747 2.313937 2.9002352 -2.6334193 -2.7740688 -8.4983185e-05 -1.9385147 -0.6277246 -2.9207811 -0.33164883 4.6670966 2.4464843 -3.8653526 -1.45333 0.57783365 4.017058 0.5098014 0.7464734 -2.0657365 -1.5605474 1.4716207 4.3199725 -1.4998295 -0.48898968 -1.7636851 1.156881 -2.8793628 0.80267775 1.4745417 -0.83785486 -1.2738996 1.1826924 0.6773217 1.3320817 2.6511602 3.397528 1.411369 -2.0888367 2.573201 0.044916168 2.102771 0.66657984 1.5553262 1.9616642 2.1535602 1.8734549 1.674297 3.5690036 1.0908474 1.4944229 1.6054873 -0.9063731 0.9759719 2.084963 1.231038 -1.4610155 -2.72298 -1.3928385 -0.13847768 2.135674 0.93235815 -0.43300217 -0.58569014 0.26077718 0.42352635 -2.623095 -0.90125483 0.8334665 -2.2624888 -2.1056628 -2.2063646 1.556129 0.25886476 2.2466629 1.4127225 1.5175701 0.85481185 -1.1074116 1.3389333 0.41220787 1.3551682 0.36783266 -1.5177413 -3.7428765 -2.0399282 1.1948817 -0.37811622 1.2303107 0.03694745 -0.22360148 -0.6702575 1.4885714 -0.9130107 -2.7801723 2.0655322 -0.119916946 -1.4400116 2.1101928 1.1876614 1.9487792 1.4146285 -1.36833 -0.099763885 1.7484052 -3.237556 0.6945714 -2.207936 0.23018853 -1.0103369 -0.12231733 1.65943 -0.72825766 2.6451983 -0.41164604 0.64600587 -1.4664359 -1.9900846 1.2017474 3.2764747 -0.112751074 0.3480072 0.09086488 -0.8735563 -1.3182493 -2.978446 -0.71141076 -0.7013236 2.3525949 1.0454955 -2.8311074 -4.0326433 -0.88376427 3.410195 0.9797076 1.4848889 -2.3108919 5.887883 -1.4296975 -2.3093572 -5.6757245 -0.66410756 -1.8189294 0.059984043 1.8400418	(+)-thujan-3-ol is a thujane monoterpenoid in which which a (1R,4S,5S)-thujane skeleton is substituted at C-3 with a hydroxy group, with the new asymmetric centre at C-3 having R-configuration. It is a thujane monoterpenoid and a secondary alcohol.
9986866	-3.1725771 8.7005005 -6.283861 -3.552548 -3.392066 -14.199833 -11.719494 0.46416688 3.027613 2.52008 13.358182 -15.577144 -0.33955902 22.930424 8.957853 -1.5895884 15.979673 1.9787734 -24.530123 11.118169 -3.3092556 -11.172864 0.067044586 -9.061923 -1.1198289 -0.7788016 -0.13966641 21.299006 -3.8176174 -4.1989145 3.0366042 -4.8066015 7.599723 10.905436 4.7878394 6.921002 -1.4102948 6.6342363 2.8518271 -3.41631 -2.1249628 4.0907707 -2.42055 -14.775787 5.408679 -10.3735485 12.189145 -9.605379 5.309087 13.101202 10.17742 -2.5742774 8.043304 9.217642 -0.26229957 7.0268607 -8.426076 -7.5663376 -6.016696 -5.1786556 -5.161012 -5.503522 -7.2603154 8.202774 -1.6642017 -5.120736 5.6706295 9.654196 0.57414055 8.312325 4.9381166 -1.8107731 -2.431423 1.0724815 -0.9371649 -9.00355 -15.651956 23.448128 16.851974 20.133274 -3.1862133 -9.973827 -2.157701 3.9308352 4.6405125 -4.2336054 -4.9063406 -8.285976 20.75912 -9.5334215 -2.8774946 -5.0439677 -0.7138088 1.2176379 2.7951386 6.2807817 3.3054872 2.3847773 -4.1120872 -1.9469457 1.4412882 -18.165724 -17.69865 -4.6864333 8.155095 4.6501956 -2.0886872 -12.4135275 1.8987274 1.1745466 -7.91694 -4.613703 -6.269521 -0.5507845 15.455354 -5.159827 1.3166589 -3.040631 6.7460356 11.657685 11.990843 1.096179 -10.191713 -4.754835 15.88571 -17.718521 15.564653 8.251167 -9.861557 9.140377 7.644624 2.1103773 -16.89726 4.5818987 22.675093 10.451663 -0.40083772 0.51196074 10.039825 19.024874 -9.742631 -6.8344784 -7.0938954 7.858173 14.196368 -12.577999 -6.399289 3.4232378 -12.740391 3.6247745 13.688486 -3.906797 -29.031342 6.3786917 -5.6238327 5.431982 16.106913 3.5188532 2.3765063 -14.154396 -13.683795 3.2267048 -4.8431897 -9.323056 13.196205 -9.499516 23.163694 12.835291 -9.712091 -8.031556 -1.3338387 6.395804 10.275917 -3.0743003 1.0188185 -1.6023448 6.014177 7.678138 -6.4036784 5.265904 7.3808537 -2.598949 -15.40549 -6.7666454 7.380059 -7.436245 -11.172859 8.312313 4.0755005 6.037806 3.938088 1.5222244 4.13082 0.824226 -11.201167 -0.31672466 9.755261 -4.6451635 0.43188632 -0.8120158 3.273047 -12.223087 5.7872877 9.903889 0.2682977 1.6942911 -1.6420572 -1.5095699 7.855854 5.1946526 -2.5177932 9.1037245 -0.18924244 -7.433584 5.377477 2.192656 -1.2475454 4.3034906 -0.36943245 -2.9331431 7.0410857 -13.663705 -8.31594 2.4806318 -12.359072 -6.816764 9.322399 -4.621368 0.40607998 -8.495517 11.523417 13.706965 3.4334502 -5.2237988 -4.240918 3.3086042 1.5501544 0.1663748 -1.8721282 -7.0439415 -1.0777377 -11.468579 -10.831207 -0.8797021 3.136649 -4.5260887 6.0590153 1.0854778 -3.23203 -2.022044 6.687243 10.328825 4.6565666 0.7198655 -3.6204872 -1.6489992 6.8682737 -12.175404 2.1282284 -9.522968 -0.57991344 -13.158568 -8.161279 6.7573714 -11.20122 1.4734367 -1.210598 -0.55655336 4.6728454 7.260529 5.262237 -6.602649 2.4379387 19.153452 17.721832 -3.291808 6.986322 5.6503243 3.8060882 -4.2607226 -25.315643 -11.764752 -12.79432 11.72813 14.988413 -12.088299 4.426161 -2.075314 17.328457 -0.28398478 2.521245 0.6193731 19.757654 -5.1377344 3.6319494 -12.766413 6.6710196 -7.120406 4.4846478 14.830713	Dimethyl 2,2'-(9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-[6,6'-binaphtho[2,3-c]pyran]-3,3'-diyl)diacetate is a binaphthopyran resulting from the formal oxidative dimerisation at position 6 of two molecules of methyl (9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydro-1H-naphtho[2,3-c]pyran-3-yl)acetate. It is a binaphthopyran, a methyl ester, a polyketide, a ring assembly, an aromatic ether and a member of phenols.
676034	-3.024042 3.3498325 -1.2731073 -1.8361783 0.3523579 -7.3953166 -7.291415 2.6254172 -2.5841477 1.600324 7.338269 -7.536186 0.49528444 10.782687 6.1199207 -2.3814437 3.716044 1.2838207 -10.163314 4.9001694 -3.8054986 -2.8104231 1.1680584 -5.450771 1.5989333 -0.82100326 -2.8605895 6.537331 -2.5506713 -3.2539628 -0.69142365 -1.4329455 4.0459294 2.807794 -0.42719874 4.3003764 1.4814196 1.9642544 1.4000309 -1.3409015 -1.3232138 2.293969 -0.2691017 -6.355237 1.4521749 -3.4922295 8.16433 -4.3604326 1.2079827 4.8044767 6.540285 -0.64279425 2.695126 3.8773127 -2.3531709 0.5848104 -4.91892 -5.543904 -4.4176087 -0.06396933 -3.097284 -1.3836144 -2.4876723 1.2933836 -0.5488766 0.03515029 -0.025421865 1.239858 -1.5285885 3.9370818 2.1782358 0.13797332 -0.53735375 1.5213854 -2.029832 -2.898634 -6.4629083 9.73256 6.5392847 7.6253886 1.1421639 -4.4401784 1.099113 0.4197226 -0.15066586 -0.9898458 0.42252406 -3.2640269 8.694528 -2.9933646 -1.2863921 -7.2225475 -0.49677312 -0.30163568 2.1929913 0.37440535 0.10899945 0.35160676 -4.76027 -0.22097768 -2.9502425 -5.7959423 -5.7051907 -2.623067 4.4013863 2.1659732 0.8093103 -5.436842 2.6290755 -0.17186059 -3.5667088 -3.0716183 -3.6765823 -0.9203719 7.4527154 -3.5409498 2.3316925 -0.6114487 2.1392214 5.7203975 3.4017208 -0.017785702 -4.4334197 -2.3221421 8.457639 -6.6996484 3.9395027 5.691772 -2.6783662 1.1680669 3.9198818 1.2988672 -7.14222 0.9444076 8.667472 5.017661 -2.5319068 -4.568842 0.78389746 6.7192206 -3.1497736 -2.0577343 -1.384173 5.2209735 10.401484 -5.3343906 -0.70112365 0.3152538 -5.7419868 0.52453035 9.673647 -4.487396 -12.775902 2.9082844 -3.2547169 1.498403 4.2003098 -0.4043004 0.25048685 -8.365066 -1.7292545 -0.22904499 -2.9422395 -2.7870073 9.348066 -2.823821 9.812745 4.7785473 -2.9480708 -4.209505 0.62088746 1.1095 5.8122973 -1.6703783 3.2763467 -2.4108217 4.8665805 0.19806315 -5.2045593 1.8427238 6.248459 -1.4941908 -7.127863 -2.4503834 3.3904772 -0.74707663 -7.1578617 3.6650803 -0.86096025 0.664612 5.4243608 -2.79998 -0.08580762 -0.8222256 -6.4755187 -2.0697818 3.777964 -1.6434838 -1.9531022 -1.4513935 1.5120419 -8.666311 1.5324626 3.1297963 -0.102884024 0.4488851 -0.53711027 -2.279107 5.2675323 2.2395406 -1.8258138 6.6930943 1.3146824 0.96939945 4.477592 2.045499 -1.35916 5.0147877 -1.4305247 -3.358858 2.3457463 -9.148172 -5.848136 -4.032592 -6.183191 -0.2501022 8.09565 -3.2279105 1.6709298 -4.640187 3.0216029 9.950438 3.227242 -2.660154 -3.5383496 -0.5882956 -2.334767 1.490809 0.2896765 -2.0562603 0.52211 -6.234314 -5.29626 -0.39659095 0.5320325 -2.8097572 4.406091 -0.4390962 -4.781737 1.6946851 1.0869378 5.996481 5.148794 -0.93967515 -4.028403 -0.5241099 3.036421 -4.0885754 0.7448376 -7.8042297 -0.61008304 -3.9124372 -5.6222982 5.170973 -6.994427 -1.2463454 -3.0134356 0.9083216 0.37709197 5.5876794 3.47743 -3.2490675 0.5649877 9.547131 10.122364 -3.0705664 4.1226907 5.575264 1.4675312 -1.1388106 -8.236358 -7.536567 -5.474028 7.589534 4.7036233 -2.6865206 4.46768 -0.37472096 6.49964 0.7235894 0.8691264 1.4069468 6.473527 -3.0533202 3.0998874 -3.0314891 1.2061052 -1.6047919 1.1752582 4.791488	6-hydroxy-2'-methoxyflavone is a monohydroxyflavone a that is flavone substituted by a hydroxy group at position 6 and a methoxy group at position 2'. It is a monomethoxyflavone and a monohydroxyflavone. It derives from a flavone.
102574038	7.3452897 5.2689557 -0.6416248 -5.876678 -4.0827084 -6.9495134 -4.5063906 0.46829572 0.45388693 9.34156 7.242994 -9.492283 -2.3198276 9.576609 0.5356784 0.7779124 8.565086 -3.4042974 -10.2751465 6.6045456 -9.835614 -8.135005 -9.736735 -3.8034081 -10.862702 3.803669 2.3754034 18.17119 -1.6500448 -6.8446465 2.4199705 2.3855777 -3.6538587 7.119359 14.014939 0.39853334 -3.5239904 5.761491 -6.5105076 1.4288943 -5.637232 -0.8285054 10.080953 -0.5060879 -3.7160273 -2.6723752 3.2433836 0.20301686 -1.8532662 8.281967 5.6837425 -3.6016886 5.780289 -1.5815839 3.4178069 4.7898097 2.1578014 7.6345124 -1.2382666 -1.2864754 5.571273 -10.430788 -0.5924838 13.854129 -3.6916375 -1.7903435 3.489952 4.328921 3.1864994 -4.9317446 -6.715242 3.0771434 -6.6014485 0.24620834 3.3806818 -6.116785 -2.9791627 11.042711 3.9311736 4.2723675 -5.486616 -0.6765535 -1.3315098 9.283952 3.8145528 -8.738212 7.5580435 -4.033443 16.292707 -5.739888 5.3552175 -1.949302 -3.3641186 1.6351092 -2.6451519 6.545998 -2.7202303 1.9221047 -3.8915546 -0.11038415 2.3422165 -7.150958 -9.892355 0.64211714 5.1733923 5.403097 -9.74821 -5.3122287 -6.70006 10.049425 -9.994822 2.455877 4.8611665 -0.40109396 7.5244083 -7.454998 -1.6150517 1.0338207 7.179588 10.053221 5.3888607 5.0231133 -5.977814 -1.5123572 6.3257456 -12.661118 11.434738 6.895728 -6.213685 7.6531854 6.442338 0.85926753 -11.193919 3.0584288 8.183289 0.9161791 6.671771 4.896328 11.722952 5.7649484 -8.751655 1.8510602 1.8063344 5.796767 1.8517072 -7.205509 -7.310155 8.309372 -6.5692334 1.2251501 -3.9050846 -1.8972175 -7.710756 4.2108154 5.38624 -3.1997879 6.816098 6.507859 8.982659 -2.9199138 -8.715251 1.2859333 -7.8167768 -6.361192 -11.772436 -2.715007 10.519734 2.898317 -4.895334 -1.7579157 -1.7797978 5.6769977 0.6696441 1.6139061 -4.7002087 -4.1071715 2.7230263 11.632942 -5.969 -1.885537 -2.8061492 6.995796 -6.7804756 1.3695238 7.0970783 1.5335461 0.94791603 -1.3783356 4.7616463 6.088848 8.113256 10.139981 3.892576 -8.163624 2.6626256 3.5007849 5.954853 2.0018795 3.9825616 4.670713 4.4421716 2.6448538 7.7423077 8.512421 5.8386374 4.3441467 2.687908 -0.58900034 1.845015 6.5041795 0.022466961 -3.4028769 -6.892194 -6.961908 0.07062039 3.7865071 1.1976347 -4.3267813 0.18431583 -0.693969 4.417602 -5.996744 -4.3802996 1.8283814 -1.8710133 -7.1807637 -6.756666 1.5611023 -2.1286495 9.073087 -0.63891196 -2.1469727 3.4564676 -0.34541294 3.7263148 2.9741054 6.0252852 1.4437423 -0.98097765 -8.216227 -7.346952 -1.7547863 -2.0248172 1.4291972 -3.9143972 1.3584679 -2.5392728 4.0973196 -3.720109 -4.630109 4.590563 0.72503203 -1.360213 4.651949 0.17145145 7.3484197 6.112537 -5.6436644 -0.9051187 3.8342547 -6.4007015 1.665647 -4.577674 0.26994905 -3.0563772 -2.6226504 2.8059888 -3.4256608 7.6226454 -1.3091532 -3.1124182 -3.5891564 -4.944234 4.468065 10.830694 0.68948436 -1.3382498 -3.7220411 -0.9582744 -8.001815 -9.409729 -3.712839 0.90911216 0.6423205 2.6427677 -8.574342 -13.333242 -2.8334057 11.666091 4.8909645 3.547591 -1.332472 13.9166975 -2.1319733 -4.2644143 -14.525921 0.82168096 -2.8900383 2.3681147 5.9521284	(25R)-26-hydroxycholestanol is a cholestanoid that is cholestanol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. It is a cholestanoid, a 3beta-hydroxy steroid and a 26-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.
102164179	4.6893916 7.9444 1.0600475 -5.894244 -2.8495715 -6.082069 -6.4788904 1.4345613 -10.834171 7.725549 13.837371 -6.4918785 5.904903 1.7659178 2.206183 -5.1409345 6.8601685 5.1087174 -12.205367 3.8993075 -0.56578285 -2.9497335 0.25368237 -8.420907 -5.811433 4.2239122 4.4332495 11.425039 -5.054392 -7.0528717 -1.2483753 -5.2321362 -3.5698073 4.913334 13.234542 7.65348 1.0817131 7.6926785 1.7420686 6.204037 1.8848947 -6.6437263 -1.4482982 -1.5449458 -7.832076 3.8492446 -0.40377432 1.1201342 -3.6856804 2.8336494 8.263108 5.9601073 5.4209447 6.37575 1.4590368 -3.9001348 -2.8859456 1.0054208 1.3388679 -4.158409 0.98691916 -7.7184906 -0.9915552 10.48802 1.3455135 1.3980565 3.1007998 0.779569 5.79263 -10.011468 6.2054954 -0.90400314 -4.835049 0.32528964 -1.3071386 1.7257984 -4.98447 7.609954 4.304121 4.08269 -3.3803158 0.06338595 1.7315878 11.236378 2.7852273 -1.1057119 -4.541941 -1.1099595 9.246951 -7.276601 2.539836 3.5871584 7.8136973 -1.007477 -2.5680754 -0.42123976 -0.94181675 0.084321834 -0.7239633 2.8946576 3.8091147 -0.26859736 -5.6577845 -1.6416076 -7.018685 6.089192 -1.6677253 0.12839608 4.184001 6.2294765 -3.8942766 0.20442924 -11.569798 -6.019684 -1.2954828 1.9826365 -7.228201 8.965077 5.2215004 8.951707 12.421202 -1.1652358 4.957613 0.42527795 9.222486 -16.978163 9.606942 11.964241 -4.8688407 9.62995 8.669194 -6.858169 -5.4649897 3.0701227 7.867417 -4.2882786 3.2157245 -0.3244965 12.315061 5.4554768 -1.5238765 0.25622523 3.3326228 4.9906306 8.192235 -15.4093685 -4.721405 8.839159 -6.3097343 -1.5500405 -1.8372004 -2.3484585 -9.953472 2.260962 -0.72105145 -0.19353794 -0.45578694 8.182892 13.799013 -3.5563445 -11.521587 6.795919 0.04256299 -4.544793 9.440418 0.18031716 2.8351882 11.218401 -3.7837865 4.319925 -0.8297985 7.977653 -0.22996004 4.844382 -0.8370248 3.0468528 11.787556 3.1396604 -5.6845593 -3.7533424 2.558131 1.351257 -6.3855586 -0.33177692 7.1049757 2.0478718 -6.0931473 -1.1879399 2.0691144 6.1895213 3.3108373 9.966689 2.5652096 -2.4358075 3.3331716 6.25576 8.5268955 3.1900363 6.254897 2.6782494 0.29569757 2.0896585 1.690572 0.23203531 2.086671 -5.248438 1.8439867 -5.496756 4.0871034 -2.730047 -2.9216087 4.0173864 8.384561 -8.619962 6.32261 -4.313495 0.9615407 -8.49356 5.524446 -3.3911662 -3.20481 11.013185 -7.4868693 3.8556528 -14.303768 6.080873 -7.518318 -0.41940644 -4.4069705 4.8187885 5.3437114 2.1042328 -0.88301367 -5.8214335 2.4554691 0.05300934 7.883445 -4.060642 -7.925016 -7.5251346 -3.3141513 -1.1577537 0.9029469 -2.5085511 -1.1867408 4.0425053 -2.6607509 1.128881 -4.2554016 10.657927 8.944349 2.5968924 -1.790451 1.1370217 3.5052414 -5.7498136 10.265605 -1.0691621 -8.7903185 -7.070732 5.0192304 -6.194913 -4.599424 -3.9701886 0.5266286 3.0141306 8.737733 -3.6410275 7.892026 -2.869644 -5.435451 -1.8548275 1.7019428 3.3567572 -2.9858751 11.478183 -0.980443 3.3067336 6.1334023 -4.488457 -8.624796 8.342478 -2.747669 2.5253258 5.8446074 7.3913097 1.8768104 -4.0225735 6.902948 7.127396 5.1796207 1.5054829 3.6712165 -0.6986668 2.9306407 -0.98637754 1.8609337 1.4241765 2.3725924 2.6665452	(6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid carrying an oxo substituent at position 5. An intermediate of specialised proresolving mediators. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate.
5460898	0.4117155 1.1486285 -0.64713216 -2.740876 -1.6733253 -3.6971385 -0.56435233 1.1243213 -1.3207082 0.41591904 1.5406783 -4.320807 -0.25895098 0.14114022 -1.9795034 -1.6651279 -2.1572075 -1.51447 -3.516426 1.0629257 -4.136819 -2.791903 -1.9076035 -2.4083917 -1.4267513 0.39836264 0.6728751 1.9425156 -1.1511941 -2.7534432 0.4301117 -2.668523 -0.86453557 1.7056143 2.754988 0.9101065 -0.89180654 1.103193 -0.9638996 3.2887213 -0.7227148 -1.2192626 -0.6948985 -0.79286945 -3.3563895 0.08132445 -0.0033923527 0.5173023 -0.6580118 1.8909297 2.981475 0.26454505 0.44618917 1.5778214 0.8830397 -0.037458077 1.8791511 -0.71459436 -1.3868259 -1.6674802 -0.8113304 -2.569007 2.5312922 3.1864672 -1.7042083 1.7381343 2.557201 1.8036774 -0.38290894 -0.3574406 0.3781059 2.856741 -3.7336504 -1.4128869 -2.3583198 -0.61332643 -1.5357122 0.5004817 0.42032593 3.130637 -2.0971122 -0.2942806 -1.2120166 1.6680144 1.5680608 -1.9377286 0.03477074 1.6374598 2.07616 -0.015962124 -1.6353605 0.22415465 -1.153407 0.36223054 -1.4590443 2.4387243 0.16726975 0.69007504 -1.8732351 1.0533042 1.6463535 -0.08803146 -0.880275 -0.86037415 -0.8619074 -1.1478317 -0.58257335 -0.008887067 -1.0728503 0.56060934 -1.0001748 -2.2628617 -2.6910229 0.16580951 0.7910156 -0.1825993 1.9110605 0.99871624 1.4792898 2.1343753 1.282493 0.013005145 -2.036036 0.59469664 -0.35914573 -2.4347596 3.2717748 3.8200984 0.2088021 -0.99715996 4.762376 -0.8047184 -2.4315488 1.4589827 1.51138 -0.34814057 -0.3101762 0.4874794 4.289562 -0.4661837 -1.0537965 -0.45243564 -0.8352888 2.0695193 3.109506 -3.8559866 -0.8517892 1.850497 -1.204994 -0.13983823 -0.31392488 -0.6412649 -3.6744137 1.2445459 0.53969 -0.67905074 1.3966489 1.6592144 1.2574413 -0.75238293 -1.8636701 0.8633025 -0.54735154 -3.3490367 0.28650725 -2.784593 3.1403925 1.4184847 -1.0772127 -0.043819636 -1.1196343 2.9018621 0.246512 0.620896 -0.63056976 -1.821766 3.323921 2.6893084 -2.910861 -5.503311 2.652929 0.041852735 -1.8182514 0.27261668 1.9862026 0.659029 -1.7686708 1.1479805 1.4864513 3.1871324 2.5142107 3.5759108 0.61845446 -2.0467331 -1.0970348 -0.030590594 0.849379 1.5340472 0.63683474 -0.72043324 -1.774317 -0.34832057 0.61030585 1.9377103 -0.11938872 -0.43008384 2.0323775 -0.06765753 2.0183978 0.9662798 0.33002234 -1.286098 -1.1565707 0.21955058 0.1484005 0.94217086 -1.5390534 -0.2853835 0.7847172 0.5182683 -0.7769511 0.10518996 -1.6274915 1.0209123 -4.8464293 -0.073532075 -1.1636778 0.20568942 -3.0612378 2.2330818 0.41739473 2.8428068 -2.0856733 -1.6970292 2.5674155 -0.22004603 1.9314443 -0.86438036 -0.09546286 -0.7135733 0.0287523 1.3289499 0.7024945 -0.5884973 1.4507811 -0.7264604 -0.87023497 0.46143585 -1.6605015 -0.037121415 2.1008887 1.3757762 -0.9171001 1.5557314 -1.2950467 -0.00847584 1.8471743 -1.5369776 0.75979316 0.8500908 0.8976884 -1.3313712 -0.22065601 0.28905487 1.2930828 1.6707166 1.3592829 0.82879674 2.251619 -0.6075716 -0.5929682 -1.19931 0.81559265 1.9618406 2.7446134 -0.58618754 1.9594983 0.8479143 -0.9695655 -1.5893149 -2.9477744 -0.32045388 -1.5586431 0.91482484 3.377799 -0.5207998 -0.14178512 0.5981563 1.5569645 -0.09192881 4.8578095 0.9240835 2.2288644 -3.2034779 -1.6176406 -3.4440856 -0.86492145 0.8178877 1.0695955 1.0944108	D-leucinate is the D-enantiomer of leucinate. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate base of a D-leucine. It is an enantiomer of a L-leucinate.
122198194	0.59213126 1.1416872 1.2126293 -2.7493157 0.71630174 -4.288282 -1.0712162 2.7089574 -1.7227743 1.7127494 2.5799212 -3.8819065 -0.88623387 -2.1540132 -2.6947837 -1.3948883 -3.0004334 0.7629888 -2.6928828 0.032931924 -4.4219913 -3.092549 -3.2519562 -4.484044 -0.11602417 3.0338426 0.5967302 1.4082503 -0.9370068 -2.5863771 -0.18468834 -3.480815 0.02698066 2.2082684 2.347659 1.2114679 -1.7989464 3.0876782 0.33018863 4.052651 -1.5387324 -4.211851 -0.6437162 0.24077639 -3.4506392 1.3211182 -0.69571495 1.8001348 -1.624062 2.71392 3.054955 0.25281203 1.8414025 1.9460689 1.4751861 -1.6640859 2.4982226 -1.0571805 -0.9560921 -1.055796 -0.7504414 -1.5187544 2.2652385 2.483754 -0.6794486 1.5883472 0.94764465 -0.17731698 0.68194383 0.034508124 0.51759094 1.5136935 -2.4776196 0.062336877 -2.5847967 -0.0990293 -1.5906388 0.79262125 0.076036334 2.7869036 -3.1018054 -2.085241 -0.5436759 2.3421671 1.4952837 -1.8210638 1.6404263 3.0784142 1.8405203 1.2213802 -0.33979738 2.0188847 -0.8134453 0.0973701 -2.711765 0.5336793 -0.042173438 -0.53505915 -0.25453407 1.5761263 1.6566095 1.8459965 -1.8651417 -1.343408 -1.575841 -0.3966987 0.76295215 -0.599051 0.5017678 2.3387547 -1.9260713 -0.76676613 -2.4171019 0.4830128 2.6286912 -1.3865576 1.1250587 0.20153828 2.9252708 2.2575996 3.6801345 0.3479051 -3.9197512 -0.5844058 -0.28565443 -3.5139883 3.4474072 4.6317234 0.29596898 0.40950742 4.5204315 -1.1609498 -1.7704949 1.9191852 1.911417 0.01604681 0.99720246 -0.085916206 5.7221866 -0.8227447 -1.2276299 -0.17985469 1.8517318 4.002356 4.1531954 -3.7615848 -0.7914183 4.2932544 -2.6409457 1.1366436 0.95946777 1.6932337 -2.8149235 -0.4359473 -0.29902378 1.1318648 4.2789035 2.4357443 2.9918575 0.4279688 -3.428685 1.169432 -1.5335429 -3.5277014 1.5754812 -3.2854698 3.2554111 1.7412783 -2.5833583 2.5546875 0.60369086 2.6784003 0.07046348 -1.3272455 0.6621481 -1.6962665 4.911291 2.0159044 -3.3940454 -6.362323 3.0539377 0.6472288 -2.0591068 -0.25016138 2.5485775 0.6608877 -1.2621351 0.072142065 2.2813869 3.1191077 3.5540864 5.4706354 -0.93829125 -1.2830703 -3.7388566 1.5702091 -0.6216159 2.357813 1.6823207 -0.13233763 -3.7833135 -0.6157627 1.3972616 1.9264449 0.33931702 -1.4675806 1.0786285 0.6668897 0.7825392 1.6358864 -1.374664 -0.30984747 -0.0068842527 -1.575487 0.6450467 0.28319323 -3.0406303 -1.284046 1.6195676 -0.13450578 0.1513322 1.9851372 -1.2323045 1.5281954 -6.02837 -1.0207896 -2.0712621 -0.68243253 -3.0574403 2.9046788 -1.133139 2.2785501 -2.9736295 -1.0225058 2.0736656 0.15564263 3.841647 -0.29394644 0.3132665 1.2178496 1.3742592 0.07872171 -0.24937135 -0.34939122 1.862456 -1.4382094 -0.57181525 1.0790653 -2.4025905 2.2292647 3.1135397 0.80325687 -0.32028246 2.4129734 -0.49249524 -0.3762393 2.2565548 -5.466155 0.9620094 -0.7010637 1.2197517 -1.9432188 0.90791416 -1.0153837 2.410276 0.7755425 2.1633728 -0.25880685 4.3934007 -0.6900896 -2.2296906 0.782573 2.045766 1.7589989 3.2096405 1.1312358 0.5914861 -1.0915184 -1.0899901 -1.4672625 -1.4253865 -1.8579595 -2.4008849 -1.5919471 4.106579 -0.5760458 0.02524728 0.68398964 1.9371408 0.25363475 5.4575443 1.0904564 2.3105721 -1.8303119 0.143691 -3.782965 0.23556754 0.17655358 2.4760075 1.9483968	L-lysine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-lysine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a L-lysinium(1+). It is a tautomer of a L-lysine.
25244126	-2.0635102 3.8211896 -4.9075108 -14.514681 -7.8629303 -6.8586 -8.173739 6.911082 -6.4272127 12.425455 12.948961 -12.045535 10.822475 9.966725 9.655616 -10.622187 9.644111 1.202487 -23.40325 -7.2831373 0.7367114 -10.256715 -4.3821397 -18.0897 -4.7561517 -2.3671947 4.3940134 28.934978 -9.093504 -11.066387 -1.8492957 -2.0474718 6.6661153 5.6208496 13.60513 10.162414 -0.45289358 8.516893 1.713545 0.28825918 8.534142 -4.1434655 -0.6939202 -15.012635 -10.796952 2.9586828 3.1400213 0.58779824 -1.2529953 11.2201185 13.488443 -6.5032907 14.619108 16.146206 8.289203 -3.7032757 -8.080872 -6.729953 -2.850573 -11.320241 6.2602887 -11.730505 -0.18815538 17.8595 -7.333858 4.8687153 5.322497 -5.0281367 11.923851 2.487458 9.907791 5.638144 -17.306051 3.3744972 -6.874838 -0.3604916 -13.208357 7.670003 10.713567 -3.711561 -9.529144 -2.0437691 -5.00431 6.947106 4.196016 -0.6712297 -0.50326514 -5.5602627 14.316192 -4.0076585 -3.1275663 3.8627338 15.176906 2.5056086 2.164075 0.06597096 9.526418 0.27014458 2.6526418 -3.186992 4.129223 -5.4216266 -14.957788 -8.195222 -5.6399555 8.316655 -1.6309259 -5.5190964 9.5987 6.233704 -5.684113 3.2937636 -19.240555 -3.5108812 -2.8869522 -7.9413867 -5.0243754 6.400472 9.280962 21.780502 15.308632 1.9501896 13.783005 5.5530796 5.779749 -25.51728 15.651524 15.635399 -5.18259 13.96407 11.225275 -2.3491414 -18.78493 9.504032 17.724651 -1.0334967 -3.6815457 4.0725727 30.706394 17.846561 -14.155399 -0.6932068 -3.8385625 12.140381 12.446004 -39.946655 -5.7066317 3.6980546 -24.184767 4.7535815 -6.0525613 -2.8617344 -29.58031 12.2093935 5.9948325 -1.4626796 12.587846 17.994778 25.250315 -12.974087 -25.159538 5.701742 -3.3176422 -15.800158 9.0004425 -4.063921 5.8990126 18.795382 -12.473709 2.3927567 6.598012 15.7732935 0.8434607 5.8699145 -7.8915253 -5.259592 19.946384 16.120642 -11.861815 -9.4471855 3.8345425 -0.58058006 -15.365176 -2.9542623 16.016758 3.5035334 -11.812847 3.0553722 0.9316155 5.601591 2.5193474 18.328186 7.4929724 -5.528306 -0.77916676 2.0745275 12.677044 0.01092881 4.349859 6.2779636 -0.7149182 -1.8191358 8.33695 9.461554 -3.4306898 -4.7350783 5.1117268 -7.496841 6.9032435 2.1206474 -11.75694 9.541343 1.5017655 -16.07344 10.34021 -4.214519 3.3322034 -0.32770827 13.491339 -5.0081224 1.6458569 13.297466 -15.158736 7.8081574 -23.167753 10.028002 -3.074695 4.022835 -0.49159703 2.5093143 3.9876146 7.8561735 -7.6089754 -11.529332 4.7710366 3.4670985 4.275529 -8.500474 -7.047807 -13.309913 -2.5791478 4.156535 -1.4183239 -5.5624366 -4.102391 4.46267 2.3519034 0.20196384 -7.570767 14.76543 5.792697 1.240047 3.0872524 2.2454226 0.59412706 -6.3425207 10.049784 -11.594333 -3.7586348 -7.666078 -3.7113018 -20.126808 -10.019795 2.4037113 -3.2623591 11.540916 6.317504 6.617814 7.2066736 -2.4204464 -6.7830586 -5.939617 7.4481 12.332448 4.1220493 9.027017 0.7016208 5.5771008 7.661777 -1.1115761 -22.238192 14.132535 -12.456311 -0.46200463 13.341182 -4.60266 0.2669078 -2.577405 19.24938 12.233155 14.713932 6.7898154 11.919247 2.9403684 -0.1848101 -11.585253 5.118518 5.8597713 6.192979 6.4364624	3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid in which the polyprenyl component is specified as heptaprenyl. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate.
56669874	-4.6996074 3.30813 -1.4106447 -1.8800234 -0.33790034 -7.416205 -6.41785 -1.0757425 -1.3306396 0.3697486 10.501446 -9.800759 2.351523 15.170626 7.670302 -0.26986945 3.8912277 1.9171805 -12.728636 6.724904 -1.2150282 -3.9719536 2.6849842 -5.7215347 -0.67872435 -1.0470817 -2.369584 10.891895 -1.8885398 -3.5017438 2.5748749 -2.140483 4.813075 4.8950696 1.1771423 4.790441 0.1534996 2.9958918 1.4727635 -3.3971798 -0.72599196 3.0902421 -1.4834108 -8.634933 3.8651366 -6.935319 7.892056 -6.350902 3.196935 4.1522436 7.074027 -2.461164 3.773471 4.569306 -0.84824574 1.809648 -6.386979 -3.8760855 -3.1632915 -2.2547297 -4.5074387 -0.8280619 -5.266734 4.4190397 0.5734406 -3.6044261 1.895738 0.8593246 -0.71453553 3.5802612 3.6506693 -1.2262411 -0.42874396 1.6092819 -2.4755986 -3.4799016 -9.549829 12.251413 9.425412 9.342126 0.92749673 -5.126469 0.16451216 0.30341563 1.3679118 -1.6640372 -3.2238538 -6.481383 12.023474 -3.980149 -3.26827 -5.210257 2.0565553 -0.29537064 2.7583466 2.6376657 3.10465 0.98995245 -3.1287684 -0.22740524 0.38630122 -8.714179 -7.76318 -2.876322 3.3227468 3.653623 0.94226635 -8.335977 3.2944355 1.721558 -3.8387048 -3.325689 -5.7351046 -2.3303816 7.3085203 -1.7007099 1.6419092 -0.72756696 2.2897975 5.0423784 5.7327194 -0.59394133 -3.771183 -0.54867876 9.6077 -10.702398 7.3900757 4.762855 -5.17867 2.9068575 2.9949794 -0.33009648 -9.829959 -0.22928765 10.261509 6.693706 -0.970318 -3.0639799 3.3695579 8.798783 -4.266995 -0.5805706 -3.1209857 2.451465 9.86185 -7.7315407 -2.9782815 0.54487246 -5.910654 2.0363336 8.196948 -3.3830314 -16.475151 4.2353826 -2.231318 3.739992 5.560921 -0.48255187 0.924091 -8.217356 -4.101178 1.2917986 -1.8712662 -2.2810035 10.800231 -3.4086096 9.877505 7.3398976 -3.0301006 -4.3525558 1.2941848 2.4712436 5.4938684 -2.8676054 2.7927558 -2.1593451 4.637587 1.3850429 -4.0995736 3.4457412 3.5624256 -0.95418954 -7.6804247 -5.8949184 3.5789917 -3.848186 -8.900227 4.068095 0.24691752 0.8682032 2.6960852 -1.768678 2.3448596 -0.5718872 -5.072498 -0.33617252 4.7616587 -4.8195496 0.7218068 -0.3277826 3.1439269 -6.705693 3.0806603 3.0221324 1.2533864 0.15934548 -2.9450223 -3.3945217 5.1501927 1.6362103 -1.751845 6.9718423 2.0722847 -1.8839941 4.73983 0.6027701 0.06195133 5.9185324 0.40442193 -2.2024121 5.315572 -8.196775 -6.0333014 -0.5153097 -6.8156166 -2.4148977 7.1476145 -4.5332794 1.6294571 -5.0384097 5.112029 10.942075 3.3295348 -4.574807 -2.3929892 -0.22003302 -3.5581863 0.59434664 -1.0115108 -3.1697848 -0.14181572 -6.0237164 -4.435466 -1.0164292 0.6852009 -1.4514016 3.6938639 -0.75496966 -3.0177395 0.74126637 0.28027636 6.814609 6.3609757 0.6585229 -3.4157631 -0.8513029 2.2382865 -4.909781 -0.014389029 -6.6771865 -1.2359759 -7.5790095 -6.496431 2.9378047 -6.859281 0.95626163 -0.7236867 1.7733257 -0.043950938 4.3364363 2.4514818 -5.477197 1.7465243 9.953711 8.758935 -3.0590956 5.2786613 7.179349 3.8373783 -1.830051 -12.681229 -6.871628 -8.950107 8.726142 7.574802 -4.576915 4.6543407 -0.44963527 7.5781293 0.67196596 -0.5333572 2.3984792 8.140842 -3.1246526 4.48594 -3.6128767 1.2612805 -1.2635934 2.310976 7.692121	3'-hydroxy-4,6,4'-trimethoxyaurone is a methoxyaurone that is aurone substituted by methoxy groups at positions 4, 6 and 4' and a hydroxy group at position 3' respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It is a methoxyaurone and a hydroxyaurone. It derives from an aurone.
51042205	5.3270526 6.1800723 -0.23937249 -6.1975813 -1.2859087 -5.9475193 -7.35207 4.843744 -5.030162 6.8463 10.429232 -6.2759204 1.9813695 5.6211624 2.9854383 -6.7498026 7.8579645 5.2406545 -13.234904 2.0758598 -3.0918808 -8.07187 -4.365084 -6.493273 -5.23662 3.432799 1.2194835 13.925527 -3.6064453 -8.061972 0.6081883 -3.3126376 -0.28246334 5.3359556 10.491441 4.2136045 1.2438161 7.9384327 -2.1710374 -0.6981002 -1.3990191 -2.1626964 6.739228 -4.806425 -6.2584357 -1.9512583 1.3827467 -0.37244257 -1.3240243 2.4674227 8.195644 0.84113836 6.137998 4.242153 -1.3509605 0.39040738 -4.277127 0.44108757 0.13678882 -1.8076358 4.1672325 -6.080599 -3.1780994 12.271462 2.0038502 -0.6583542 1.9672248 1.8584545 3.6735091 -5.1476974 -1.3496147 -2.1829934 -6.228541 2.3172412 1.4423232 -0.23079279 -3.7314959 12.374122 4.7512608 6.9748225 -2.3167639 -0.7668763 2.8717394 8.872025 -0.7218572 -2.9493828 0.907941 -4.971631 12.597355 -6.5165434 4.445068 -0.53711694 3.3200347 -2.439145 -2.0558774 1.507078 -0.51190716 1.9295533 -3.0345683 1.9945638 0.981417 -4.4140306 -6.701826 -1.4967632 0.8368689 8.834287 0.108768374 -5.561965 3.6908448 5.9833975 -5.6996255 2.369272 -6.4001102 -4.783411 6.3090973 -3.022131 -2.4206252 1.790251 6.6159954 12.421763 8.593631 1.4684312 -2.3644786 0.014372122 11.506387 -18.696777 8.764062 8.187862 -1.6424944 8.395489 6.6418924 -4.025244 -6.854397 3.7208877 11.429345 0.25867224 2.5286117 -0.033326894 8.0294 7.1948085 -2.9400647 1.0218638 1.8040955 5.3715734 9.212166 -12.626793 -6.812591 7.7762747 -9.316337 -3.2750285 2.5029488 -4.3614283 -11.619696 3.7612674 -0.7561996 -0.763027 1.6720715 6.3805785 10.665271 -6.509406 -7.417693 3.7966921 -3.3555071 -6.8587804 3.9762893 2.851058 10.437773 10.806457 -6.3329487 -0.6675253 1.3672066 8.548645 0.7694993 0.9672498 -2.9317641 -2.027587 8.317987 2.8085732 -8.706066 -1.9956126 2.2900784 1.7744489 -10.329553 -2.090854 5.4624515 4.8590307 -8.764986 2.2025738 2.4667192 4.642695 6.2574964 7.0382257 -1.3177104 -3.7626755 2.4908216 1.5197651 8.713611 2.8789823 5.166191 3.3803022 -0.3688288 -2.7287488 2.5163503 6.0047817 2.3877568 -3.4392529 4.0433226 -5.4537697 4.656902 -0.11511634 -1.8140352 3.8882477 3.8806076 -10.085625 4.47914 -1.608094 -1.0427831 -2.8829226 2.8097694 -1.8946385 2.1387608 -2.1701906 -7.2449565 0.3291263 -11.61313 -0.34032518 -1.7705146 -1.0498059 -0.68856174 5.080552 3.7147686 5.70081 3.5331159 -2.8134966 -0.36062485 -1.5050502 4.5185075 -0.22875194 -5.452275 -8.587126 -2.2370896 -4.4543085 -5.284917 -1.0438094 -1.4816333 1.696816 -0.018941488 -0.011836475 -6.998866 2.7462087 5.8594484 4.254728 0.45597792 0.43181646 0.040620685 0.44386742 8.865123 -5.153433 -5.8196654 -7.3804154 -1.6292019 -5.109098 -5.177894 0.34212166 -2.4661877 -1.977659 1.9391279 -3.4586127 6.576106 0.50546926 -2.179589 -5.2315373 0.42695445 7.86602 5.3436527 5.3135905 -0.039679974 5.9055185 1.6841877 -5.002065 -12.730472 -2.0519204 -5.31144 5.89958 6.0186553 0.1824148 -2.6344428 -1.0144372 11.624991 7.2197394 5.9350376 1.6669872 10.961465 1.5899332 0.59634805 -8.703823 5.3989744 -0.88427407 3.652872 7.102078	Plakortolide O is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
129626772	3.5572262 9.639414 2.3842905 -4.6922145 3.055639 -7.958022 -3.7530627 6.1916986 -2.2593577 3.7167456 7.025555 -6.4500427 1.012986 -2.0083923 -2.2514493 -3.594798 1.9316653 4.1717577 -12.080904 2.2935557 -6.1840816 -4.4637814 -1.3872241 -9.30979 -4.376196 3.4619298 -0.76754725 8.498677 -6.1848254 -7.4809427 0.38629985 -4.138142 -2.1016967 6.474054 8.049677 4.1713305 -2.8453026 12.035749 -0.71886665 4.4146175 -3.951883 -3.4749796 -2.256929 -6.157765 -11.277552 -0.09527784 -0.35551414 3.797478 -0.46529976 5.8418527 8.19875 2.1725233 4.7387767 5.2785225 5.826464 -5.7676826 2.4292626 -2.534806 -3.5074751 -5.2181916 -1.899257 -8.705026 5.123195 12.189389 1.7641108 1.792443 2.199632 -2.3146157 6.556928 1.7671175 0.27309558 2.7252448 -8.935187 5.3810377 -2.813414 0.82424015 -5.8935585 7.2571764 2.0518734 4.1843014 -5.928023 -2.5764506 -1.2996082 5.5737453 1.4874471 -0.6181606 5.2537246 5.761948 12.904318 -6.0860677 0.733956 4.1660585 3.9317954 0.35807434 -2.2971401 0.15485477 6.199544 -2.759771 7.33188 4.5556507 6.573936 4.8104854 -5.104005 -1.7598848 -8.452921 1.4556595 2.8480446 -2.4590886 1.6223987 10.70649 -5.3623104 0.35568142 -8.717829 -0.63916403 3.1344354 1.138596 -2.6020684 2.379152 5.705952 5.7841535 10.057759 2.0365531 -9.265048 -1.1455153 4.2182183 -14.16617 11.560567 11.344734 1.9604036 9.377363 10.802986 -3.5440457 -6.528179 8.505881 10.635387 -0.46814144 3.4130788 4.03572 14.964806 4.5376353 -4.840305 -0.3940627 -2.1403403 4.8699355 12.561025 -14.687039 -3.6191554 13.521205 -9.91693 3.464337 5.2350826 2.6371825 -8.53511 1.5096458 -4.675317 4.6987553 9.666322 12.448171 15.59775 -3.7303975 -12.326484 0.68221986 -8.946605 -6.5845895 6.724167 -2.8626525 11.342662 7.534108 -8.268522 6.060474 7.1632166 9.8039055 0.66473866 0.47447008 -2.9205012 -2.4408362 15.848122 6.77738 -8.318032 -10.980898 1.2995403 0.5704627 -5.5050383 0.99493706 7.7713995 4.3364005 -0.16458702 1.0376217 3.9981933 5.3712587 4.1028504 13.540512 0.6244673 -1.2941146 -1.3252126 0.6985828 3.3664904 5.691922 1.0979755 0.95721966 -9.079489 -2.6700008 5.0301657 6.767012 2.7643783 -2.2424567 0.43205184 1.4020448 0.62094945 5.336216 -4.0477395 -1.8283217 2.8187244 -6.6405582 -0.77770823 2.4844365 -5.467166 -1.2643361 10.697282 -0.8079442 -3.8305748 4.2048125 -5.8785415 6.4979515 -16.259352 -0.18051194 -5.939623 1.9038838 -4.9526296 3.3626604 2.612492 4.6256437 -5.9984202 -6.275527 1.636786 2.6281958 13.501033 -0.91459787 -5.3470893 -0.7153764 1.1285964 0.6127238 3.5580812 -2.6668186 5.4328237 -0.7428998 1.5755754 -1.7584709 -1.7001383 5.355267 6.1386576 -0.0020939112 -0.55634534 -0.9006793 1.9726812 -1.1110866 4.906367 -9.613785 -4.0135202 -2.6474442 3.39299 -5.638283 -0.19692717 -5.1178446 9.154434 -1.2479339 0.89014745 -3.2755735 6.229899 -4.583223 -3.5563471 -0.72048324 5.1468334 -0.75662196 6.4479313 11.606665 -4.0121613 -8.805013 5.068494 -0.4761221 -1.4531146 -3.0958023 -4.23392 -1.7944936 9.082512 0.5834744 3.3097925 -4.706256 5.467158 1.3370543 9.4421215 0.49534822 8.364036 -3.3223574 5.109713 -8.681738 0.43431997 0.92718655 3.4543629 6.774301	1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine is 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a hexanoic acid and a heptanoic acid. It is a tautomer of a 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
13891595	-0.6003684 3.1351266 -0.8015327 -6.237496 -0.78244835 -7.3469596 0.067733884 2.996924 -2.8676894 0.84099627 2.1290889 -5.452194 0.47579768 -3.281711 -1.3855095 -3.8371441 0.011195434 -1.4753712 -6.5094438 4.4084897 -5.2520294 -5.408845 -1.7654811 -5.847143 -2.467545 1.3821448 4.32733 2.967783 -3.1103406 -6.3893366 -0.40579778 -2.6464384 0.41713697 6.06863 2.2060058 4.7431264 -0.41574574 5.067598 0.45756903 8.2127495 -3.5472038 1.4280335 -1.2675356 -0.49035624 -7.867417 -0.03083647 0.36205465 1.5543425 -1.9911609 4.7099924 4.704577 2.9156854 0.60024446 4.071763 3.5968084 -0.27442104 3.91945 1.195766 -0.04879974 -3.0873299 0.57906556 -3.6932871 5.8014245 3.6040964 -5.43122 3.0327044 4.553807 2.6524665 0.060687236 1.0080007 1.8879502 4.8343906 -6.0607867 0.43177027 -3.0281527 -1.0850102 -3.8902774 -1.0666695 0.99525666 5.0554624 -6.104329 -4.9311476 -2.9556797 5.054588 4.451687 -4.198229 -1.7007079 3.9503498 3.5951807 0.09771767 -1.9446412 0.34577167 -0.9419079 5.0740833 -0.21458164 1.5745755 1.1501698 -1.6697956 -3.2350523 0.79243344 2.4713652 0.56975573 -3.3166127 -3.6744194 -0.50814164 -2.9129834 -3.5949314 -0.053338535 -1.4997474 3.944121 -4.422247 -3.0365267 -4.9314046 0.79922175 1.051743 -1.8727463 2.31531 4.4379215 0.33502397 4.411452 2.1050537 -1.1993281 -3.5047503 -1.0532451 1.9603887 -4.5158157 7.093489 6.866325 -1.6850471 1.8261164 7.1808214 0.9922329 -4.5858474 4.5487647 4.768382 -1.8215542 -2.2584965 -0.34894204 10.940974 0.13123536 -0.9545199 -2.8937771 0.68245447 4.4489822 7.037286 -8.588466 -2.0790675 4.174588 -4.377511 0.0027807693 2.2337203 -1.4753464 -3.8941526 2.3283553 -0.3480183 0.44336674 6.2938886 3.896007 5.402766 -2.69841 -7.9501038 0.12284432 -2.390074 -4.4252186 1.1835469 -6.1385627 9.223065 2.8377135 -4.051774 0.1892772 -2.114434 3.5660284 3.2923622 1.8867044 -0.2728173 -1.7301984 9.152304 7.279693 -6.7918773 -8.046762 4.898536 -2.6038945 -4.4055176 2.9353056 4.730756 2.832319 -3.23974 0.8276996 3.107355 4.4731236 6.799218 4.881151 2.468663 -3.3504035 -2.103373 0.97716206 4.595022 2.6342976 1.7530981 -2.129912 -5.2310143 -2.3404098 1.5727811 4.782774 -1.8653333 -1.7277926 4.450337 2.7392328 4.308622 3.680865 2.0220602 0.86438787 0.47754514 -1.3161452 3.4167244 1.6634328 -6.1694174 -0.8895893 3.6115184 0.78842264 -0.085085556 4.230898 -4.1568236 3.7968159 -6.538919 1.1029396 -2.0007348 4.1043124 -5.3976574 3.3808024 0.50633 2.2203465 -6.6364303 -3.038929 2.0425918 2.1390674 3.9618134 -0.28853017 -1.6559094 -0.013155602 2.9797187 1.5770999 -0.93161845 -0.08629438 2.2199807 -4.0816574 -0.796911 -0.6229546 -4.1435323 0.49025127 7.238344 2.448711 -1.8634784 2.4460752 -2.938566 0.4389925 6.266904 -2.1130404 2.0027127 -0.74735975 1.3544108 -5.808282 -0.8938305 -0.2758838 0.4733361 1.2881203 3.337654 2.6035395 4.2959447 -3.5111163 -2.0012043 0.9621555 3.6540859 4.21319 5.0739875 -1.6951915 -1.9272904 -0.32588267 -2.9054005 -1.2405709 -4.8480306 1.1683898 1.2882308 1.449916 4.7042336 -0.7669206 0.7538383 1.4360815 2.9045494 -2.7589874 8.92986 -2.912562 4.686508 -3.2314658 -2.2495944 -6.8110127 0.48081824 0.4347778 4.9653935 3.2791798	Ala-Asp-Gly is a tripeptide composed of L-alanine, L-aspartic acid, and glycine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a glycine.
11723631	0.2085144 2.9598823 -4.8383145 -0.56922746 -1.4706433 -6.5043716 -5.7819295 2.2251287 -0.38085252 4.197241 6.4674435 -7.5412946 0.23028308 13.963879 9.393272 -2.8816514 8.300922 0.36959475 -13.087518 1.8958334 -3.9924428 -9.655753 -0.66909707 -0.52227736 1.5301865 0.60324275 -1.9011995 11.728833 0.022219509 -5.681353 0.69268906 -3.7605014 4.7302766 5.1596036 3.2287812 3.5329838 0.65551794 2.89072 1.2819964 -5.4355845 -0.03561978 2.285391 4.133138 -12.570288 1.6697642 -3.7128987 7.1289353 -4.2241726 2.4944406 6.020745 6.5405135 -2.7613378 7.942361 6.1378555 -1.8823522 4.872402 -6.799968 -4.1737795 -3.3772054 -2.6484034 5.6672087 -4.107108 -3.6709168 1.5967296 -0.56484824 -3.2569747 3.1023095 4.7680755 -1.9726679 2.8014112 -0.22088623 -2.372978 -3.5410647 -1.0609953 0.9749611 -5.526452 -2.3703332 8.700768 8.233199 6.255859 3.4132955 -3.8894558 -1.0481892 2.0343082 1.4443364 -4.050863 0.5662837 -6.8740063 8.360012 -2.7494535 0.717054 -5.2730274 1.3883343 -3.6549494 2.995722 5.3051577 0.15245979 3.861571 -6.683985 -3.1208375 -2.2458036 -11.016047 -7.034675 -1.8594433 5.895148 3.4620092 0.9260794 -5.2633576 2.6734369 -1.2255784 -4.917906 -1.1355389 -3.476503 -1.5863887 7.244321 -2.3454099 2.8870046 -3.2866786 3.290851 7.3988094 3.7590933 0.08483444 -3.5159094 -0.6372841 9.933028 -9.544652 6.3500695 2.781346 -4.7448406 5.6432934 3.2849507 1.3929694 -8.880172 -0.4189247 9.45991 6.692713 -1.8491395 -1.4771311 1.7811338 8.694091 -3.4536645 -2.2613635 -2.1125286 5.6942873 7.711657 -5.815155 -2.9098485 -1.1073431 -6.7590556 -1.5779678 5.1170254 -6.6423187 -16.589611 3.6797018 -3.622045 -0.34654546 4.845342 1.1536548 0.11180428 -6.7995276 -1.6737409 1.5228957 -0.1501002 -5.765237 7.1548014 -0.9803351 9.571473 7.040926 -6.145604 -6.10218 -0.82633805 5.987467 5.492728 -1.8421714 1.467612 -3.3291035 1.7814417 0.6674436 -4.0749254 3.1323826 4.489971 0.91661173 -8.856175 -6.1761193 4.0712304 -2.1064458 -11.986879 5.608337 0.8103157 3.1975646 5.0376177 -0.74361837 -0.635894 -0.24901049 -3.5939825 -2.8181648 7.2373033 -2.595481 0.056395892 0.3581394 1.5484637 -9.089786 2.1968696 3.8680487 -1.6190103 0.5899006 1.1927478 -4.6052313 5.291448 0.879848 -4.3194156 9.414344 0.6394057 -4.638765 4.8738217 -1.0936602 -0.89066356 4.2466626 -0.20884255 -3.7915745 4.991661 -10.625927 -5.548094 -2.0072064 -4.3637514 -2.524686 6.9142685 -3.6809719 5.796152 -2.5151618 6.757072 10.155014 5.258315 -3.7932076 -1.3086891 -0.16215384 -1.8760314 -0.6858011 -1.1202186 -8.801063 -0.94543064 -4.6482434 -6.754184 1.3244783 -2.5805407 -1.9408307 3.3240876 0.65573275 -5.3019843 -0.7627981 0.51240915 7.3146834 4.029491 0.86660326 -1.4878755 0.5111123 5.043503 -4.0754075 0.37510434 -7.466945 -2.0743756 -4.5266027 -6.148104 3.8210273 -8.944044 -0.51525474 -0.23133183 -0.78951156 0.9791193 4.3331757 5.303093 -3.7954972 -0.55738187 10.023561 8.151994 -4.428856 5.868718 9.8216715 1.577976 -2.8160775 -11.523784 -5.62243 -6.0745406 9.476188 6.343197 -5.029154 -1.2614574 2.1676483 8.009569 2.5254488 1.0742795 2.6645262 8.876729 -2.104356 0.24591094 -5.3404 5.4430766 -0.9891841 1.435163 4.9880395	Bauhinoxepin A is an organic heterotetracyclic compound that is 3H-chromeno[6,5-b][1]benzoxepine substituted by geminal methyl groups at position 3, a single methyl group at position 5 and hydroxy groups at positions 6 and 11. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a polyphenol, a cyclic ether and an organic heterotetracyclic compound.
6951009	7.003547 4.608048 -1.9754771 -1.3819926 -3.004088 -4.016136 -4.6458826 -1.3469244 2.631976 6.9558268 6.412007 -4.8791833 -2.239886 9.866968 0.95994234 1.1172636 11.2964115 -1.5969542 -7.0242796 5.791554 -5.5777674 -6.935791 -7.644349 0.15122356 -8.000349 1.9932631 0.34916046 13.787704 0.006085895 -4.5270076 1.6721246 3.0612495 -0.40357706 5.357298 10.079585 -1.2333736 -0.96520513 3.6203465 -4.084036 -0.33343366 -5.701545 2.360772 10.925015 -0.42004836 -0.19821534 -2.3263474 3.6627057 -2.6394875 -2.7074127 4.207122 4.5315313 -4.147806 4.1444755 -1.564307 1.208002 7.696124 0.4752707 6.3224506 -1.7448162 0.7621039 5.6676345 -5.621781 -3.1933067 8.762281 -3.562257 -3.003359 1.538654 4.815315 2.4407918 -3.589075 -5.379565 1.8587352 -2.8554647 -0.9461952 5.719236 -5.955192 -1.5751845 8.891071 4.3347154 3.5712926 -3.0077147 -2.4052715 -1.304642 7.4139175 2.2179792 -6.9130487 4.0699916 -4.4664726 10.726224 -5.58873 5.540689 -2.4869053 -4.26744 2.4635642 -2.9850676 4.605388 -2.2527444 0.5959858 -3.552725 -1.5075355 0.40041643 -9.439589 -8.174522 1.2222209 7.166978 4.6134176 -7.5638967 -7.5848336 -6.2454557 7.694565 -7.9883237 3.1131814 7.4971766 0.042478077 7.2960787 -6.0198345 -0.30428952 -1.3038287 5.1659384 6.9926825 2.379138 3.3099072 -3.6678088 -3.5971444 7.4172487 -9.109883 8.573718 3.0726986 -4.5842943 8.02129 2.032469 1.9012604 -8.611071 1.8078195 7.902919 2.6411743 6.7469172 4.0440016 5.9693027 7.117112 -5.316775 0.47120687 1.3821923 4.769402 -1.2597594 -1.5968289 -5.906049 5.705942 -3.4876907 0.20666993 -3.3840244 -1.1723244 -4.43953 2.0108044 4.4755535 -2.383678 5.129714 2.7352028 5.106499 -3.6280704 -6.5289783 1.4664192 -7.4453773 -2.9724395 -11.488506 -2.8356922 8.248345 1.2888361 -3.3802128 -3.1620896 -1.4937932 2.648587 1.5770861 0.74464667 -3.1367686 -2.2525525 -1.7722871 7.0836687 -1.4390202 4.5147414 -2.6787443 5.603744 -6.739435 0.0231321 5.29921 -0.22994798 -0.43937662 -1.185421 2.4566846 2.495303 6.8788815 5.763253 5.1655407 -6.452356 1.9200057 2.7350705 5.6672225 -0.30389032 1.8848199 3.4841502 4.4738803 1.1924126 5.3655076 6.43235 5.712447 6.3021655 2.578522 -0.24935001 0.81573737 5.799341 -0.10110137 -1.4222215 -4.8588667 -5.239061 2.2809968 2.9971035 1.3982205 -5.03839 -2.193469 1.1250074 5.5630116 -6.4752917 -3.2682686 0.13445875 2.8161001 -7.202666 -3.0093074 -0.3691694 -0.26908195 4.9825706 -1.4694209 -2.1071632 5.269669 0.52699697 0.7746129 3.783615 3.0253332 1.7013867 -0.2349304 -7.3280363 -5.8217454 -3.3870451 -5.002317 2.1344962 -5.711079 -1.0675899 -0.06369671 5.787989 -1.532411 -5.1365886 1.9991052 0.9105483 -1.7469366 3.1516278 -0.3123828 7.878 5.6104484 -4.18979 1.170893 1.4619386 -6.6722603 2.1501925 -4.417318 -0.033052325 -6.2185483 -5.129692 0.9593345 -2.9269123 5.349823 -0.030285347 -1.6137391 -1.1843008 -3.955555 6.1954045 7.3483896 -1.296489 -2.0475829 -2.9217634 -3.3375485 -7.270587 -8.908032 -4.7776833 0.89338475 1.1551167 -0.81350386 -7.814733 -11.755324 -2.0810766 9.966572 4.188127 1.2145808 -2.8045456 11.31886 0.94111603 -3.1928568 -9.746542 1.8952118 -3.7213495 1.2593998 5.110618	5beta-dihydroepitestosterone is an androstanoid with a 5beta-configuration formed by reduction across the C4-C5 double bond of epitestosterone. It has a role as a human xenobiotic metabolite. It is a 17alpha-hydroxy steroid, an androstanoid and a 3-oxo-5beta-steroid.
6443013	3.5074391 6.148269 0.46226746 -6.158813 -0.22741182 -5.0901575 -3.8564503 4.4887834 -6.510577 4.31816 6.142075 -7.266403 2.5843792 0.4137079 0.14400935 -4.394298 2.248776 3.944458 -10.175046 1.9133137 -3.7602563 -4.2485914 -0.4978174 -10.014964 -3.77351 5.175126 3.1833048 8.638405 -5.4100437 -5.9050217 -0.20799036 -3.449594 -1.5275756 5.7185693 8.549793 6.3389688 -2.0494993 8.42272 -1.2397213 5.4314837 -0.61714816 -5.783294 -0.1695543 -0.7573931 -8.175664 2.1829498 -1.6484951 2.1125166 -1.4692426 3.6541114 5.67338 4.170948 4.436294 5.27497 1.7552551 -4.6621194 -0.20839716 -0.11266304 1.6645699 -3.9290218 -0.13775116 -8.554495 0.8395331 9.675902 3.2977679 0.7739839 1.0947777 -0.91144425 3.3690372 -4.331822 3.183958 -0.7156702 -5.04214 2.8908753 -1.9899452 0.9282071 -2.9422274 5.553963 2.1844146 2.473194 -5.0317287 -0.750269 1.2192221 7.617484 1.4249067 -1.8894471 -0.35520628 0.8839145 9.458503 -4.647097 2.4907176 3.9661562 5.4538765 -1.0402079 0.16644505 0.70544934 -0.3650052 -0.38782978 1.5737 4.1540713 4.1768017 2.0083919 -5.1871066 -2.1096416 -5.4971642 5.2592735 -1.4920219 2.2468808 2.8207476 6.177839 -4.487906 2.1262689 -8.303215 -3.1836832 -0.44667965 -0.8782275 -3.4594257 5.3951564 4.7486916 8.764387 9.5899315 2.0075066 -1.6846579 0.64370847 4.3049216 -12.373784 6.6373477 9.265532 -2.187329 5.011367 9.0118685 -4.536379 -3.7116063 2.4619946 6.304838 -4.220179 2.4014196 1.5793016 11.910389 0.8797734 -3.918582 1.1764815 1.6156054 4.9765797 8.240045 -13.00731 -4.471397 7.313637 -6.227464 0.22640198 0.14174804 -1.7220725 -7.7185044 3.47713 -1.7802055 0.54799676 2.6798825 8.468964 11.860095 -0.9900085 -9.163725 4.4163055 -2.021581 -5.390304 6.5806727 0.25478715 4.891683 7.9397335 -3.255857 4.991938 1.1100048 8.428362 -0.952464 1.772109 -2.84614 1.2587866 11.411738 4.259345 -7.953769 -8.508255 2.1171837 0.7464158 -6.4257 0.6147164 6.2556267 4.2281165 -3.730783 -0.8873828 3.8437564 6.904033 2.9890642 10.445253 -0.68547136 -2.383017 1.6023531 3.4282484 4.0348806 4.1466765 5.241401 1.1786717 -2.3322785 0.85587555 1.674719 1.5714118 1.342187 -5.252328 1.1701871 -2.3801026 2.8543773 -0.4228443 -1.8225117 1.5997812 5.090308 -7.477582 2.865453 -2.5849283 -3.3670652 -3.9352415 6.552688 -3.3623784 -2.7446485 6.3363748 -4.3611183 4.44799 -13.809752 2.6689513 -5.576438 1.1891932 -4.3678813 5.9551435 1.4876225 1.670878 -2.064788 -3.672081 1.9719282 -1.3210545 6.9230113 -1.6909869 -4.907534 -3.7498705 -2.6873977 -2.1193838 1.9700406 -2.8621495 2.2394867 3.473617 -0.6005883 -1.490022 -4.359778 6.429484 6.298689 0.27082646 -0.8182154 2.537676 1.4373199 -4.1427045 7.3702803 -3.434662 -6.601377 -4.070505 2.9938765 -5.31459 -2.36046 -3.381393 3.0417328 2.3850458 4.8713975 -4.2860436 6.5697503 -2.5327358 -3.6346428 -2.8388574 0.979904 1.995997 0.54053366 9.178963 -2.2647004 -0.24075565 5.179412 -3.8877177 -6.42616 2.618034 -2.0603483 0.21148856 6.9327993 3.6622577 0.6233269 -1.01254 6.4940834 5.436016 6.543585 1.7052094 4.6806808 -1.226814 1.3238562 -4.4496794 2.8408797 0.8337472 3.81709 3.4421172	13(S)-HODE is an HODE (hydroxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroxy group is at position 13 (with S-configuration). It has a role as a mouse metabolite, a human xenobiotic metabolite and an antineoplastic agent. It is a conjugate acid of a 13(S)-HODE(1-).
445125	2.9855208 3.3139033 -2.5047917 -1.9059274 0.14629751 -1.4445196 -0.7284595 1.1909045 -2.7794743 2.1760657 -0.19152643 -2.7760763 -0.6849961 0.6886557 -1.61269 -1.5688257 1.105133 1.5859393 -1.4769605 2.0683112 -1.5596653 -2.2252204 -1.8359063 -3.0041902 -2.113151 3.5938125 0.09681174 2.4059558 -0.78553027 -2.9672356 0.0122100115 0.64154387 0.29523546 4.3990774 2.9535055 0.5970297 -3.075011 3.244615 -1.8180346 1.8815763 -2.1822584 -0.05488361 2.753137 1.565375 -4.30393 1.1819131 0.62352896 -0.25189185 -1.015541 0.24071492 0.86153245 1.147327 2.340893 1.9533335 0.028681308 0.9132517 1.6999909 0.35346836 -0.19333738 -1.991848 2.0750134 -3.997115 1.3826667 5.454333 -1.1676961 -0.5506753 0.14426187 1.2814107 0.63328284 -2.708804 -0.044928342 3.3766804 -3.0974262 -1.9693317 0.23584954 -3.4547448 -2.5762272 2.4289732 2.189 0.90624285 -0.99916714 -3.356373 -0.5920254 4.131591 1.8791769 -0.05997902 1.429337 1.4063172 5.817943 -3.1739357 -0.75359786 0.9362784 -0.4055388 1.5636067 -2.1040657 1.8824694 -0.33809024 -1.4516462 0.14419515 1.2316232 2.306164 -3.5797164 -3.5633357 -1.6258434 0.13774328 1.1927867 -2.4420264 -1.4385215 -0.4592301 5.0072207 -2.3865004 1.0213569 -2.9967299 -1.1170288 0.6446954 -1.59258 1.7049749 1.2237833 -0.22731839 4.116023 3.3652363 -0.58435154 -2.5840259 -0.06409575 3.0938637 -6.0123124 5.3570814 3.284734 -0.2522668 3.864529 3.5222645 -1.4353821 -3.7446616 2.0976477 4.581556 -1.4849834 2.7528193 1.0690916 4.9310637 0.9820695 -2.9085243 0.9411537 1.0774617 2.65544 3.741267 -3.8246698 -3.198248 5.4910345 -3.4976718 1.8380929 0.48435676 -0.5705524 -1.3887637 0.37717915 -1.3386831 -1.0009446 3.7647088 3.5332785 5.569634 -3.4646628 -4.4589267 0.03334297 -5.201128 -1.6141832 -0.8984972 -1.9375582 4.6176424 2.6047938 -0.61156756 1.2281296 -0.16928896 1.6545064 2.2740889 1.0553033 -0.56975114 -0.74307305 3.7106047 4.1836133 -3.4584327 -2.030367 1.2910984 0.78042 -2.7331166 0.12084002 3.8734157 1.1615814 0.14498177 -0.022366725 1.2742921 2.1961162 5.630226 4.227621 1.8449476 -1.5720317 -1.4117783 0.4101518 1.8351225 3.2129931 0.9581158 -0.09607957 -0.9980123 -1.0743774 2.2865121 2.633803 0.9524713 -1.0670915 0.72978747 0.3633299 -0.21429601 1.540705 1.1386205 0.4311428 1.7000226 -2.0919268 3.4344888 0.8731184 -2.8588214 -3.3528514 1.1217613 -0.94299513 1.755795 0.8378686 -1.9292101 0.80220234 -4.699707 -1.5715699 -1.8131999 0.9838904 -3.7005448 1.6573232 0.23600826 -0.7159376 -1.285765 -1.7958639 0.40485957 2.0336952 2.566413 0.74216974 -0.9522859 -1.0035125 0.4587813 -2.6197972 -1.4471989 0.71681654 -0.7344341 -0.44564646 1.2312908 0.9130832 -1.0177846 1.4352009 3.9254012 1.0783863 -2.4514499 1.8293642 0.113486156 1.6031113 5.1209726 -2.224414 -1.778379 -3.9141636 -0.92064154 -2.6507804 -1.9467487 0.3554869 -0.10148662 -1.4683188 0.63448143 -1.5949848 3.6867328 -0.4591767 -3.716082 1.6414405 1.9300947 1.6020565 1.1863161 1.1082214 -1.9568949 -2.0842187 -1.8321471 -2.7203262 -2.1519825 -0.6552927 0.4983466 -1.0062871 1.5098937 -1.4542391 -0.094408795 0.116950974 2.439652 0.68626714 3.7742221 -2.6282554 3.5881078 0.32725057 -0.05698344 -5.560564 1.161468 -0.19913068 2.9888012 2.4126835	(S)-lipoic acid is the (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems. It is a lipoic acid, a heterocyclic fatty acid, a thia fatty acid and a member of dithiolanes. It derives from an octanoic acid. It is an enantiomer of a (R)-lipoic acid.
5312586	1.5441425 1.9549072 0.55234826 -2.7415738 -0.31237844 -2.595941 -2.0712533 1.6388177 -3.190613 2.311417 4.224152 -3.5262544 2.0100343 -0.6167096 0.08329739 -1.582476 1.2849327 1.7013013 -4.734428 0.7690422 -1.4877553 -1.9953948 0.7265215 -5.7490544 -1.7305391 2.0755339 1.0794636 5.1488647 -2.6751404 -3.3061547 -0.23661412 -1.8387058 -0.46027136 3.1318707 4.1646204 3.2545779 -0.6633036 4.6178246 -0.003752397 3.0964348 -0.44921625 -2.467709 -0.35767657 -1.2204921 -3.5427134 1.0616629 -0.5645269 0.50691146 -0.43447876 1.9205263 2.9035826 1.722115 1.7005056 2.5452611 0.9946244 -2.0682003 -0.10189797 0.41804907 0.4940174 -1.8311751 -0.03754174 -3.6224215 0.4664498 5.319088 1.0956581 0.7636503 0.37917662 -0.07859531 2.2334275 -2.0668511 1.4317511 -0.32607406 -2.988908 1.0225894 -1.0859797 0.018362291 -2.0493026 3.1519625 1.7695508 1.3544705 -2.5127642 -0.7743724 0.14141318 4.070779 0.7328973 -0.9501748 -1.3876178 0.28432697 4.380155 -2.4401798 0.9495683 1.8056939 2.7486622 0.1784254 -0.22937395 -0.32451382 0.2839902 -0.72044885 0.97293985 1.9359146 1.9943955 0.64869785 -2.428435 -0.57013935 -2.7601986 2.5185575 -0.013064158 0.21679546 1.2508273 3.0876462 -1.5730569 1.0867382 -4.4322376 -2.3743668 0.5434475 -0.46337125 -1.5815315 3.5416296 2.685805 4.2029686 4.759444 0.5599056 0.07560992 -0.8039557 2.135677 -5.972919 3.46611 4.750461 -1.2442704 2.8959076 3.6081407 -2.8548644 -3.2253454 2.0257854 3.2041411 -0.74106324 1.5598769 0.34357452 6.160897 1.6066405 -1.60936 0.6712494 -0.07136169 1.8149121 4.052996 -7.154702 -2.7946053 4.038834 -2.79651 0.3146941 -0.42198497 -0.5685321 -3.419404 1.4619973 -0.5476165 0.77236855 1.5768847 3.5511327 6.0336103 -1.416865 -4.8710217 1.6190457 -0.97405285 -2.6785738 3.0048766 -0.19205563 2.7637029 4.6819754 -2.3889666 2.0684025 1.3347877 4.5608163 -0.20775662 1.5087012 -1.230782 0.4574618 5.4978743 2.122109 -3.8923957 -3.8726797 0.9290097 -0.4139191 -3.0509193 0.42162916 3.1756063 1.5625806 -2.128032 -0.14969742 1.159559 2.635336 1.4335493 4.9027634 0.21922924 -0.37499052 0.7314055 1.6395303 2.832514 1.490234 2.3674245 0.87121665 -1.7982299 0.35077298 1.1046457 1.4864843 -0.17600009 -2.4720478 1.101405 -1.1277624 1.0348518 -0.23303628 -1.9368402 0.71420205 2.748442 -3.746031 2.0910459 -1.0737185 -1.7750876 -2.4015434 2.9983025 -1.4344673 -1.334135 3.7523694 -3.340341 2.6240458 -6.3567333 2.047388 -2.7525413 0.72539324 -1.7751912 2.4082537 0.89181405 1.3039845 -1.53525 -1.8169262 0.07766717 -0.42019254 3.5728223 -1.0510005 -3.230494 -1.1084331 -1.1847851 -0.6918319 0.8483707 -0.36455107 0.71652436 1.1280986 0.3106011 -0.41814584 -2.3113947 3.009454 3.1029353 0.12830192 -0.95857954 1.0903164 0.7364015 -1.8751054 3.6524746 -2.208227 -2.3625338 -2.3770707 0.9468152 -2.3944664 -1.7166895 -2.0219896 0.94452465 1.0713081 2.5346022 -2.1814795 2.8796918 -1.4060587 -1.624358 -1.8335683 0.92786336 1.8451809 -0.6826191 4.149598 -1.4528843 -0.41367745 2.192712 -1.6447318 -3.456263 1.725086 -0.6310996 -0.25661552 2.3044858 2.063629 1.0135696 -1.3212681 2.3513072 2.9320166 3.185649 0.29988533 1.928324 -0.86014974 0.83148277 -2.444178 1.4637244 0.14372939 1.7283659 2.2655485	(E)-non-2-enoic acid is a monounsaturated fatty acid that is nonanoic acid which has undergone dehydrogenation to introduce a trans double bond at the 2-3 position. It is a medium-chain fatty acid, a monounsaturated fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E)-non-2-en-1-ol. It is a conjugate acid of an (E)-non-2-enoate.
5280519	0.40623444 0.19167608 0.45217317 -0.5052675 -3.0993347 -3.2764206 1.3096253 1.6090215 -0.73006755 3.683959 0.09104597 -1.7529556 0.9189856 -1.0865608 -0.41388366 -0.8059377 4.381225 -0.6824359 -3.882817 1.8704786 -2.645505 -2.9077811 0.40533823 -4.803335 -2.0439203 0.6773646 1.3700851 3.7462091 -2.4870348 -2.894285 -1.7745619 -0.32145542 1.4868838 4.462706 1.0490648 3.138 1.3062441 3.2992253 0.27302587 4.9245243 -2.3248408 0.16051532 0.5581341 -0.93381274 -3.1869946 0.82281744 1.7131436 -0.29912055 -1.4131784 1.6196052 1.9938849 1.459641 1.8869857 2.3106275 2.2171996 2.925132 0.7297755 0.30746144 0.19661987 -2.0879896 1.9693766 -4.7552395 2.1845264 3.7954347 -0.747647 0.2566417 1.6739733 0.6254167 1.3955219 0.56524074 1.1612266 1.6969905 -3.6432908 1.0638928 -0.37051022 -0.9153462 -0.8686962 0.46693903 1.4914526 0.55500174 -0.9090132 -1.3772433 0.089817494 1.9525552 1.8760815 -1.807768 -0.06887286 3.4805126 1.990817 0.3729849 -0.67203784 0.32311738 0.69075745 2.0566063 -0.5679471 1.1739063 1.1278827 -0.32018304 -0.27977088 0.5045443 1.6673199 0.51693654 -1.2801949 -0.97203887 -1.7923977 -0.023425065 -2.1156046 2.5898173 1.0323738 3.4098322 -1.1537917 -0.35484138 -3.3471828 -2.1880267 -0.70613503 0.09756912 0.031028837 2.1918504 0.6754919 1.7577004 0.9285732 0.22396758 -1.6255898 -1.8663874 -0.5910403 -1.4318665 2.723326 3.193833 -0.99150336 3.4122598 2.136856 -0.4703505 -3.78262 1.863595 3.1514165 1.0235994 0.86938006 1.748857 6.700095 0.24320191 -3.0684283 0.075888276 0.17274986 2.8610432 4.039509 -6.4237995 -2.5316043 2.6587822 -1.7450001 1.8793757 0.09619757 -3.0647523 -3.732184 1.8089626 -0.6261013 1.85188 2.8092673 2.7953293 4.3554745 0.13736999 -3.9435563 0.98704624 -2.1587842 -2.1805382 -1.4260986 -1.4488999 6.388995 3.7328615 -2.7287471 0.31349584 1.5275135 3.0933795 2.3738112 1.8513579 0.43464315 -1.2268847 6.167152 4.66711 -2.8253164 -1.1846455 2.7303143 -2.1900594 -3.2513704 1.0235008 2.2912302 0.9602489 -2.7454689 1.3722236 0.6050173 1.2526605 3.7207115 2.4895992 2.0533807 -0.81668603 0.80867153 2.7265642 3.2834978 0.34276283 0.7529141 -0.2910191 -3.5606728 -0.9118681 1.6657684 2.9836888 -2.3556035 -1.2745465 1.766789 -0.060427196 1.6659771 1.773289 1.7896202 1.414405 1.097203 -0.76531935 3.367855 0.7307466 -4.035012 -1.0927857 3.780393 0.24798745 -0.225357 0.9751321 -2.7560673 2.8684266 -5.1936607 -1.6395657 -1.2838352 3.7536378 -0.3191666 0.008452231 2.7999654 2.1990607 -1.7060162 -0.6847977 -0.14054234 1.6542642 2.5357056 -0.12771311 -2.4946165 -1.235862 0.74772835 1.0474921 -0.7402192 0.7478322 0.90739286 -1.7682548 0.27719152 -0.40540734 -3.016604 -0.581064 4.0475616 2.688272 -0.4998744 1.5663145 -1.7181579 -0.64326096 2.2914567 -1.4838759 -0.5300728 -0.421327 0.30114388 -1.1795925 -0.86553216 -1.2589539 0.15047473 -0.34685054 2.6110754 -1.7865798 2.1831763 -1.0968982 -0.74013364 0.74650043 2.5134206 2.654399 2.8611236 0.043808702 -3.3986511 -0.777326 -2.365572 -1.1509452 -3.60723 0.7561793 -1.2860363 -1.3201789 1.7082541 -2.1060395 0.5950019 -1.3246434 2.3873978 1.195409 5.398388 -1.7988197 3.670747 -2.4936237 -1.3109573 -4.513427 0.26222926 2.3756654 4.860008 1.9829247	(R)-2-ethylmalic acid is the (R)-enantiomer of 2-ethylmalic acid. It derives from a succinic acid. It is a conjugate acid of a (R)-2-ethylmalate(2-).
9548843	4.0016255 4.0838923 1.9660413 -9.935239 4.353384 -5.0068955 -3.2425747 8.635434 -8.782071 4.4395666 7.0712814 -13.6115 1.032973 -5.0048037 -3.1378102 -5.6418366 -4.236236 7.6254473 -11.115479 -2.1846964 -8.269963 -4.8185377 1.1956546 -19.268644 -2.6948223 11.635264 0.40933314 10.718037 -8.453573 -6.5712223 2.1606214 -6.5267715 -1.7320049 7.9791956 8.6361685 8.325884 -8.168586 19.899147 -4.40436 10.378208 -3.4560578 -14.196005 -0.8505374 -2.513114 -13.754235 -0.5793241 -4.677827 4.6567636 0.15188481 9.72476 8.832363 5.5997543 7.5634646 7.6028714 6.039834 -11.224511 3.4605076 -2.2935998 1.6334476 -4.2105103 -3.3806267 -16.626339 2.2695305 18.474888 11.211814 0.5316854 -2.4127643 -2.9924626 3.3847332 -2.705209 -1.2431494 -4.5965867 -5.679513 9.582165 -2.7559206 1.4307187 0.80179167 8.390589 1.607796 1.0488532 -10.208883 -1.7250078 1.8269169 9.943753 2.9373279 -1.0737463 6.365357 3.7753377 17.55612 -7.951515 4.327883 10.212966 7.741621 -3.1880803 2.1013238 -1.403571 0.81199235 -0.36536872 8.432226 12.182102 7.7439256 7.933397 -6.8723984 -0.58754355 -12.211432 8.938748 2.6154735 4.2478104 4.8025913 13.400124 -6.7502275 9.227541 -11.042573 -2.4795742 2.0054016 -2.0993829 -1.7944212 5.8541827 9.247519 13.515163 16.452179 6.8597465 -10.762125 -0.73991716 4.2215295 -19.145567 8.513151 14.407192 1.792811 7.4778433 16.988457 -10.746344 -5.30652 5.6142826 8.500495 -4.5733294 7.105076 4.9812937 17.896828 -2.8692217 -10.911985 1.9533576 0.4309471 6.7684445 14.773992 -20.36459 -7.323766 14.58266 -10.809413 2.6794567 4.2494707 -0.5181514 -8.789422 5.005037 -8.403836 5.055248 8.041126 14.67975 19.494 0.41882414 -12.195269 2.946416 -8.358449 -10.745814 11.250722 2.9821389 7.3964 12.895973 -5.69779 10.503134 5.59185 13.225783 -3.0857136 1.109371 -3.996747 -1.0959674 18.58404 6.981133 -18.719795 -20.287518 1.6143245 2.5875561 -6.2686067 1.9221544 10.725526 7.0008063 -2.858937 0.85789204 8.552254 13.705838 2.0515246 17.991793 -6.270279 -0.31473744 -0.84931576 2.1986108 -0.030237883 9.933272 7.737451 2.6599247 -9.155246 -1.4792693 4.5185895 4.450103 2.9006114 -12.436317 0.7965205 -0.027234875 -0.26985157 0.8678459 -6.2895865 -1.5075786 8.020131 -13.500921 -0.5905769 -1.7568746 -10.588382 -2.310867 11.584156 -6.648605 -5.4648824 7.8043737 -6.372042 6.133627 -26.646116 3.016302 -7.5328984 -0.1773659 -9.705519 11.509432 -0.8783047 2.5113554 -7.800119 -6.6014805 1.4966731 0.24402314 15.924106 1.0363909 -5.5533247 2.4000869 -1.9724784 -5.326026 5.828959 -3.4141996 5.6019664 6.176139 4.0933437 -4.4413214 -6.217138 10.533114 7.9006667 -1.84957 -1.7079401 4.062066 1.4183234 -4.4917836 8.158095 -10.4586 -10.546287 -5.7771096 1.9763193 -7.3213806 -1.0466286 -6.547534 8.708219 0.17695612 0.81385046 -11.137908 11.350395 -3.7046547 -7.0415654 -7.236991 0.5826477 2.860083 0.4976789 14.9113245 -6.193213 -5.933493 11.458731 -6.6925793 -7.9240327 -2.5349088 -4.414542 -3.5891523 12.460546 5.97932 2.1944447 -0.53814244 8.565239 8.153068 10.817635 4.4258156 8.268413 -0.25788674 4.453315 -11.956575 8.749362 -0.70126784 5.4332447 7.9253798	Hentriacontan-16-ol is a fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms. It is a long-chain fatty alcohol and a secondary alcohol. It derives from a hydride of a hentriacontane.
12407	3.6616516 2.8207502 1.9777834 -7.8895326 3.9455214 -3.3076909 -3.0237966 6.9339147 -7.64336 3.7011306 6.4132404 -10.563857 1.6750739 -4.4556456 -2.6914504 -4.7362604 -3.3299978 7.021001 -9.211718 -2.6214476 -6.181391 -3.2983468 1.6896448 -15.993228 -1.7556007 9.866357 -0.36314315 8.8478985 -7.000162 -5.264823 1.9741353 -5.533143 -1.044898 6.2245836 6.8970447 6.5721307 -7.2885876 17.247766 -3.003917 8.718462 -2.764378 -12.359064 -0.44261754 -2.1545243 -11.087604 -0.807402 -3.7179327 3.5315657 0.39191553 7.4188786 7.6012177 4.677239 6.498316 6.718252 4.639105 -9.726786 2.4281588 -2.6595705 1.4418156 -3.3129067 -2.9991806 -13.382188 0.7682594 15.521616 9.768169 0.3734432 -2.7764416 -2.2041912 3.060362 -2.6204715 -1.4822142 -4.976085 -4.434203 7.7237225 -1.6816998 0.82633996 1.0372455 6.829638 0.95751256 0.21652478 -7.8765736 -1.391304 1.0987405 8.817373 2.2070837 0.0627792 4.5450006 2.5657516 14.173299 -7.3309383 4.022612 9.305242 6.913643 -2.5867202 1.6623318 -1.677344 1.3754971 -0.07152393 7.906616 10.580427 6.2752004 6.4415073 -5.1946507 0.72324884 -11.089663 7.902894 3.556206 2.80622 4.451326 11.134821 -5.211715 8.82723 -8.853469 -2.3375916 1.4636374 -1.3104886 -1.1115253 4.583942 7.7320137 11.238497 14.073245 5.372778 -8.749891 -0.75289905 4.0791273 -16.785126 6.8174343 11.314971 3.062417 6.8222113 13.960286 -9.688943 -4.070962 4.783428 6.9522467 -3.0958014 6.9787164 4.2199144 14.355869 -1.7094098 -8.895206 2.1591365 0.13433516 4.9029565 12.309808 -16.831839 -6.814025 12.868941 -9.098762 2.0082884 3.7044759 -0.20305024 -6.685672 3.8424554 -7.6846404 4.507447 6.192101 12.159536 16.646526 0.19473144 -10.1638975 2.4048553 -7.4721518 -8.786149 9.687176 2.8756196 5.4751663 11.748776 -4.6868463 9.012592 5.2378554 10.797959 -2.736796 1.346945 -3.2599099 -0.6299825 15.353086 5.169793 -15.694731 -16.18985 1.037144 2.4690835 -4.5773387 1.3655167 8.941132 5.6268435 -2.2426803 0.45547825 6.6517 11.285763 1.4951546 14.747615 -4.9305387 -0.07932599 -0.6900164 1.5646288 -0.29776287 8.589074 7.030935 2.4649029 -8.031584 -1.473464 3.6122847 3.6017847 1.7298048 -10.326891 0.8539235 0.1962574 -0.9205358 0.30902225 -6.287262 -1.5448471 7.582479 -11.660036 0.18500614 -1.6700854 -8.937227 -2.0399163 9.503926 -5.050038 -4.7418165 6.601962 -5.999186 5.051329 -21.863586 2.9339576 -6.0455174 -1.1823967 -8.169477 9.313299 -0.88582325 1.8644569 -6.698662 -5.102497 0.27161744 0.9256268 13.240104 1.035846 -4.3477073 2.6805677 -1.7641513 -4.7322474 5.08878 -2.398929 3.4291582 5.279623 4.6125836 -3.5320263 -4.969547 9.050415 6.1342278 -2.2410977 -1.7584777 2.524847 1.8348211 -3.7013648 6.1497993 -8.884896 -9.22207 -5.8264604 1.530086 -5.9207525 -1.3091474 -5.841572 7.1728544 -0.44246083 0.19029677 -9.889235 9.324827 -2.5335789 -6.591587 -6.267494 1.2249635 2.6981542 -1.2201318 12.486103 -5.4481716 -4.903795 10.063917 -5.838317 -6.347705 -2.5098534 -4.195076 -3.3480887 9.993273 5.6074376 2.59972 -0.5832618 6.9677978 7.411934 9.527295 3.7323341 6.3884945 0.6769006 4.5535464 -8.823563 7.6726656 -0.84608746 4.4377537 6.4592533	Hexacosane is a straight-chain alkane comprising of 26 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
25201298	-2.4404652 6.649957 -6.2424245 -4.668325 -3.791778 -9.827623 -5.450053 3.3172386 2.3427691 1.2446681 9.581014 -12.249435 1.3055481 15.9402485 7.2142677 -1.6005454 7.3539276 2.9060848 -15.668233 3.7738996 -2.409405 -11.37875 0.83333105 -5.1233315 1.8580213 -2.1601973 -0.6934256 10.979651 -3.7876644 -5.5561266 -3.1381059 -1.462199 4.630396 5.5018425 1.2147182 7.1771255 -1.6425402 1.8861792 1.585349 -1.7355754 0.10054614 -1.1732655 -0.7941624 -11.667497 3.1882434 -1.265994 9.539771 -5.2736607 0.9791917 6.373982 8.747888 -0.36276755 3.166373 8.036027 -2.8435655 3.4617774 -8.63807 -7.504986 -2.4984512 -1.7020454 -4.4352922 -1.4177748 -5.920071 -1.8453691 -2.989448 -0.4398762 4.8388233 9.00602 -6.047476 9.22793 7.3802156 -1.6478851 -1.1090063 -1.5790895 -3.4915996 -8.822983 -8.624151 13.796913 14.107784 14.050273 0.3648891 -7.382342 -0.31589597 1.3164265 0.4483264 -0.98458153 0.12802324 -4.153389 12.435712 -6.440308 -2.219728 -5.112415 -1.9999026 -1.1571016 -0.8376039 5.669699 4.2967057 1.1141293 -7.276557 1.5531468 -0.1741274 -12.190728 -13.917804 -3.5194826 9.536964 -1.9499068 -0.35352165 -3.4034233 0.8587717 -2.6637692 -6.284688 -4.3868957 -2.3151762 -1.4011654 10.507751 -2.1001134 0.40470588 -6.213103 5.1653986 9.727849 7.8208313 -2.108032 -9.5933895 -3.8200443 9.962344 -6.9502406 7.809179 6.207834 -4.0046515 3.106959 5.3792667 0.95196503 -10.763177 -4.2615223 16.706478 9.4827385 1.1851026 -3.6553023 6.616867 13.678424 -5.713409 -2.7183394 -7.4296117 5.5937166 10.760029 -6.4945407 -5.4493933 0.21403942 -7.643246 0.27206197 11.93094 -4.208592 -23.76821 3.5783405 -3.2957168 1.5248616 10.727138 1.4482354 -6.268319 -8.370597 -0.93439114 4.287264 -2.9311974 -2.6228955 10.508842 -8.041484 13.560249 3.8770442 -3.1491704 -8.335126 -2.5828505 0.9103732 8.073094 -5.7792964 -0.18826316 -2.7827723 5.257494 0.67595947 -0.97180605 8.009497 4.0924335 -3.3950858 -12.668019 -7.941755 0.45405322 -5.590664 -9.913467 10.448866 -0.22121991 0.7465118 3.4593534 3.752455 2.7826114 1.327405 -11.943761 -1.8624023 7.656383 -5.636943 -2.8672142 -2.2663915 0.51705664 -14.254758 2.211486 4.8433995 -0.9407959 2.6211329 -0.09630792 -6.110626 7.4977627 1.6943893 0.5789453 13.909443 1.4981747 1.2372756 5.3605494 -2.0170639 -0.7495581 6.1221733 -0.26313215 -2.5683095 2.396625 -10.834242 -3.424754 -0.02388233 -7.8461013 -4.112553 10.663357 -7.4236717 3.254547 -11.522875 6.4932027 11.333839 6.7396817 -4.766013 -3.3862233 -1.1784928 -3.5728354 -1.3476576 4.864747 -6.1578207 -1.9318919 -10.570534 -10.629964 0.53885305 2.2052922 -6.510023 5.7824016 0.54250485 -0.91343623 -1.2924142 4.957198 7.700212 2.6200914 1.5462935 -3.5448945 -2.3975084 4.7459717 -6.0755258 4.036209 -7.57499 1.8766403 -11.834801 -8.107022 5.7828517 -7.7151823 1.9922988 4.0519805 2.4758775 0.3735739 4.4162707 5.3597436 -1.0737728 0.42952007 17.322754 11.635901 -0.06746192 7.805409 5.9186482 3.1297603 -4.661198 -14.684441 -9.798297 -7.0432115 7.9392695 10.684477 -9.594962 1.948909 1.1784692 10.533613 3.3214452 -1.0272802 2.899873 9.267382 -1.6812805 3.9175427 -7.228783 8.231867 -1.6736841 3.8357103 8.833293	3,8'-biflaviolin 2,2'-diolate is dianion of 3,8'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate base of a 3,8'-biflaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,7,2'-triolate.
74563	0.48354745 1.8740393 0.21717429 -0.91017485 -1.203312 -2.1537256 -0.6345489 1.2385885 -1.8595719 1.6972964 1.1009262 -2.5126 0.83917505 -1.3453264 -0.6975813 -1.7268543 0.9965844 0.09290669 -2.9240556 0.8038288 -1.2272027 -2.7402408 -0.06268358 -3.114544 -0.76566637 0.6701498 1.1109726 1.8427839 -1.5966151 -3.1889796 -1.1519243 -1.5759406 0.3085222 2.6069145 0.95090663 2.1135433 -0.29142737 2.5157397 0.86173415 3.8041432 -1.4533579 0.38112974 0.49581733 -0.7025053 -2.8068542 0.9588671 0.0037835147 0.6803658 -0.8189982 1.2946014 2.2846968 0.8845569 0.7443151 2.1188006 1.3370045 0.3170376 0.6920601 -0.8474187 0.2258364 -0.6956547 0.16419776 -2.482086 0.9155125 2.373269 -1.2666839 1.2264504 1.1576707 -0.16707611 1.1603048 0.61081076 1.3484552 1.5819157 -2.8124096 -0.05618115 -0.6787092 -1.2492123 -1.654321 0.21070999 0.46162078 0.95180213 -1.5366569 -2.0275042 -0.32791275 2.0472636 1.2820091 -1.3280928 -0.4465657 1.0887916 1.4116882 -0.5260289 0.2913842 1.1791644 0.7185781 1.7711762 -0.29849398 0.6595743 1.4163605 -1.164463 -0.4789152 -0.6150292 1.0779258 -0.22963479 -1.9091494 -1.2285699 -1.404216 0.25019905 -1.0185846 -0.19579604 -0.19783118 2.2501261 -0.20240566 -0.45814177 -2.5792599 -0.6691947 0.069008686 0.088923745 1.0464704 2.2535143 1.0173718 1.7158002 0.8181589 0.02930069 -0.8795281 -1.1094805 -0.08157253 -1.5984529 2.794121 2.6500964 -0.18116337 1.5326822 2.4634566 0.06951925 -3.0627737 1.704692 2.4163277 0.47236675 0.19260862 0.50158083 4.9168987 1.1036003 -0.79127395 0.08511342 -1.1061925 2.1484153 3.139193 -4.1691475 -1.3725904 1.7068202 -0.6346714 1.3996454 -0.13284723 -0.28787816 -2.8916457 0.33961013 0.3996142 0.43762857 3.3782651 1.8607094 3.2877612 -0.8892051 -4.3363914 0.9285646 -0.710583 -1.8754431 0.85347027 -1.9589033 3.5403569 2.2958941 -2.710755 0.88008535 0.6877414 2.3611596 1.0697491 0.85906476 -0.3302607 0.098488316 3.7262068 2.9704385 -1.8194761 -3.055766 1.6342931 -0.8747692 -2.776946 0.9685391 1.8332586 0.64184487 -2.3347828 0.5462454 0.41601044 0.85811234 1.6424005 2.8867428 1.3771942 -0.6055829 -0.705421 0.41543588 2.1492956 1.3908508 0.6716129 -0.32004055 -2.4953966 -0.5840606 0.42516097 2.2512512 -1.003611 -0.8768976 1.4341836 0.46265775 1.504334 1.9230653 0.10126957 0.57685304 1.3566157 -1.2954103 2.6918628 -0.2659502 -2.440217 -1.7065212 2.5321403 -0.35338268 -0.59398913 2.454764 -2.4330552 2.094592 -4.034719 0.9441388 -0.7912433 1.7217002 -1.5266026 0.63102734 0.8452273 1.197664 -1.9961665 -1.7346163 0.652109 0.78945607 1.9630256 -0.83835334 -1.7301196 -0.80843496 0.09167944 0.7490673 0.15327087 0.21885672 0.4019529 -2.4014347 0.25747454 0.092106834 -1.7567438 0.2637027 2.6060448 0.49630612 -1.1903759 0.7647523 -0.06815153 -0.39862725 2.1100905 -0.6946982 -0.40831012 -1.5550323 0.6096653 -2.8642259 -0.9975511 -1.4437737 0.1293927 0.7925211 1.1428152 -0.84920275 1.6049547 -1.4630157 -0.8845048 0.2129711 1.7093163 1.8434687 0.9579004 0.3745258 -1.2909387 -0.6712744 -0.27259153 -0.40116346 -1.8511431 0.8313868 0.8939328 -0.70995 1.1820116 -0.04098528 0.9203601 -0.28851002 1.1287875 0.6021571 3.6576066 -0.1834234 1.7124391 -1.0098287 0.19064128 -2.2526336 0.7984466 -0.061259925 2.0931196 1.7619944	2-oxopentanoic acid is an oxopentanoic acid carrying an oxo group at position 2. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and an oxopentanoic acid. It is a conjugate acid of a 2-oxopentanoate.
44575705	7.194006 5.3501115 -0.5185705 -3.0817173 -6.850385 -4.8550806 -4.245913 -1.9153535 5.3626914 11.327993 12.139998 -10.597212 -5.232896 15.45221 6.0057077 0.8423928 19.40447 -4.7776365 -11.534455 6.9402013 -4.165532 -18.299202 -10.347281 2.0785463 -11.07723 4.9444394 -0.14116447 18.133032 -0.13370529 -10.781125 3.238053 2.5373068 -2.5617213 9.19494 14.429924 0.047519565 -2.2427242 6.9585867 -7.2860065 0.38251323 -9.854792 7.5537224 21.257645 -4.9952984 -4.168175 -1.0086607 1.3145958 -0.610939 -3.8256 5.9403853 8.461796 -8.9506855 6.9769764 0.7750052 3.3638256 14.462552 -0.12488672 13.018003 -1.5550929 -1.5264452 12.117373 -10.55412 -4.5389166 18.775154 -7.874205 -6.593786 4.135309 5.7860346 1.7170184 -6.019809 -8.458942 0.71580803 -12.226781 -2.2545996 7.1012297 -6.299138 0.3356429 13.417237 5.229316 6.230249 -4.154076 -2.6186607 -2.5507371 10.732335 4.4788566 -6.833137 3.561856 -7.2735987 12.794109 -2.6898868 6.801136 -2.416259 -5.646802 4.1042542 -0.11572319 7.9373126 0.9835719 5.7716904 -9.945116 -5.459729 2.3727117 -14.42538 -7.70619 2.6597762 7.578724 8.931755 -10.638646 -12.330662 -4.6653876 12.177187 -12.324672 8.834656 5.26358 -1.7325047 10.123672 -7.936739 0.238473 -2.770779 7.812469 12.224438 4.8278503 6.3427773 -4.764961 -3.1538053 13.109396 -14.613789 11.243704 4.1122465 -6.142979 10.611052 0.1784195 2.8550422 -13.754427 2.8426435 12.815077 6.9478717 4.1548796 2.9590006 15.04668 10.654603 -9.370992 0.5064773 2.4813347 5.972786 3.9247727 -11.110453 -11.075724 6.566136 -5.4691525 -0.431785 -7.463716 -3.2846932 -9.133375 4.372546 8.884548 -1.3375268 7.073317 6.9311833 11.374703 -6.153343 -6.2013683 2.7075093 -7.16498 -3.1398609 -17.048717 1.2353292 14.409469 3.345494 -9.967444 -6.242141 4.0929813 9.095456 1.2085215 1.3528317 -3.8002214 -4.18516 -1.2027531 10.197469 -2.956198 2.9145224 -7.434168 5.3423214 -11.230034 -0.077455625 7.946667 1.086427 -9.61155 2.4858143 3.5442271 1.650522 11.613863 6.6879635 6.171214 -9.560541 7.2232723 1.4190998 10.517164 -2.3062346 2.8656783 3.9012618 3.9424684 4.848023 7.0203657 12.472524 4.3948784 5.4519296 9.202965 -1.0542192 5.285282 8.487353 1.4058636 -0.20716529 -10.945872 -9.914658 4.988245 1.8668507 -0.37090626 -2.9023442 2.533209 3.4888785 7.6716933 -7.2378263 -7.7047067 -0.19524485 0.4259083 -13.396348 -4.3079104 5.2159357 2.4694493 10.559497 -1.2597781 2.9370027 4.3162007 -5.7129903 2.4344802 4.507838 5.3388815 -0.5292252 -5.441472 -15.867425 -7.209982 1.8989801 -8.040426 3.6713686 -8.684574 -3.4866726 -1.650969 9.039234 -5.936414 -8.131959 1.8252009 2.1454644 -5.304564 1.9081606 1.3681235 13.187206 6.8745575 -5.707069 3.6042447 -0.09768623 -12.4422035 2.0291016 -8.003218 0.004072429 -4.9736223 -7.523155 5.634969 -0.7017048 7.534232 -5.7316427 1.7069781 -0.7749679 -5.2607117 14.884713 9.620172 -0.08609131 -4.0498967 3.236775 -3.2067027 -7.495874 -14.46939 -3.2105157 1.1836069 0.39032716 -1.0693603 -7.5156517 -16.061707 0.8428352 13.458583 6.0733056 8.944497 -4.524802 19.138521 6.451084 -7.343415 -18.165033 1.9642546 -5.049548 4.561323 9.242925	Triptocallic acid D is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.
56927880	-0.0655645 1.067654 0.18276714 -0.36441842 -0.20882156 -1.4733363 -3.250798 -0.365031 -1.9242632 3.4172497 4.1765237 -0.8920082 -1.209499 1.4182005 -3.0070376 -0.4781376 2.662805 -2.0944376 -3.4332938 2.133324 -6.8328953 -1.1516243 0.69435257 -2.610112 -2.698922 0.5787522 1.5377558 1.8395126 1.5886643 -1.2187756 -2.8768017 -0.3984917 0.74559975 4.068619 0.57600826 1.0709696 4.394161 1.6125985 -0.21152586 1.5454168 -2.5867834 -2.6426315 -0.4475363 -1.0466877 -3.5147526 0.18176655 2.0522778 -1.4120524 -0.20429778 -0.09093487 3.6127586 2.7468948 3.302539 0.420298 0.5698352 2.186596 2.4006562 -3.276218 -2.2119644 -1.368102 3.3230858 -0.668735 1.2821001 0.6381368 0.18048574 0.97230256 2.2726133 -0.05712557 2.712346 0.25687134 -1.1827217 2.3868163 -1.5177256 -0.37613547 -2.4300244 -2.3098414 0.20905091 -0.32748064 3.097958 -1.2083565 2.4679863 -1.9248741 -1.246611 0.24015823 2.5382013 -2.7958405 1.2360277 2.8002174 3.094395 1.976969 -3.3475559 -2.7280912 1.1477326 0.38877952 -1.9646258 1.4546613 2.8819644 -0.56438345 -0.9033593 1.0268066 2.7843757 -0.37888148 1.1820484 -1.2112535 -3.4227953 2.1304688 -0.03839954 2.1120694 0.6896665 2.65152 -3.0228715 -0.6279624 -0.2129405 -0.70575625 -1.2125387 -1.1127248 -3.0630977 0.16065888 1.192593 -0.24924594 4.6451864 -3.2030025 -2.9216917 -2.1399066 -1.1817254 -2.8530705 4.3868423 3.9362803 0.9563484 2.9645004 2.8032622 -2.0174317 -5.297945 3.1736507 2.3481145 3.1448982 1.4558408 -1.4239771 3.0351121 0.16544576 -0.46385634 1.477967 2.0950265 5.023226 3.9937563 -6.220191 -1.4968954 3.914409 -1.6107498 1.9247739 -1.329458 -2.2932193 -1.6212819 1.6678708 -0.15569462 -1.2110312 3.4117022 3.3278522 1.3457481 0.15315664 -1.6747401 0.26374584 -1.0790839 -0.89735997 -2.1787403 -2.9224446 4.6117167 0.037900597 -3.5338287 0.593585 -0.4784948 1.6074514 3.640059 0.61485314 4.105295 -3.8128662 5.3975997 1.9062726 -0.18010403 -0.5612517 5.043082 1.7391536 -1.0341165 -0.7886046 3.1103754 -0.2700898 -4.480088 1.2552502 3.3959866 2.8687375 6.1079435 4.562524 0.16345745 -3.5348132 -1.2038702 0.01876849 1.7982658 -0.118046485 -0.93620676 3.0076742 -1.1330609 1.4540224 1.0249132 2.4154243 -1.5833659 0.5597408 -1.029167 -0.7334829 2.2182908 2.3995311 -2.2240644 0.9745923 0.57534015 1.2433184 3.8583848 1.0508854 -3.43493 0.4811021 -2.4833245 -0.15217942 2.2446582 -0.30582795 -2.7467315 -1.3737329 -3.5641298 -1.5630665 -0.41779244 0.84643 -0.08581814 0.122802794 2.5113907 5.74898 -0.06751647 -1.3482202 1.3780066 1.9927243 0.238101 1.2512925 0.93826807 -0.37726554 1.8851159 1.5929439 -0.45997995 3.6536987 0.54473543 -1.2029346 2.081841 3.2894 -4.410788 0.085052006 2.3886595 3.5672107 3.1002626 0.38749933 -2.969306 0.44708875 1.5817908 -4.004533 1.5642128 -1.3803842 0.090734206 0.9597246 -0.76108634 -1.1526155 -0.8834281 -1.4897735 1.5169076 -0.58444536 3.0006065 -0.07294929 0.9911823 0.67627823 4.3696055 1.921071 6.538858 -2.1682515 1.001722 -0.42491353 -1.7001855 -1.7633156 -3.8926325 0.89912546 -4.9768057 0.75466084 2.8660755 -0.305524 -1.7268511 -3.9381597 -0.47251385 2.447576 5.626152 2.0487633 3.2610354 -2.1927454 1.3041115 -5.5652695 -0.65590435 4.6403975 3.2686386 1.7912614	Ethylammonium trifluoroacetate is an organoammonium salt resulting from the mixing of equimolar amounts of trifluoroacetic acid and ethylamine. It contains a trifluoroacetate and an ethylaminium.
136666738	-4.269863 3.9132872 -6.6833982 -2.2525637 1.9046814 -14.321353 -11.428163 5.0806355 -5.8072295 7.468125 12.0914545 -12.706337 -0.5273482 11.155989 10.761516 -4.4539075 2.6979141 -0.39751858 -18.682425 6.0752616 -10.434588 -2.9253078 2.8479555 -7.275028 3.3610005 -3.8414812 -1.9362484 8.953285 -8.984203 -6.6957774 -6.3862224 -2.0292554 2.8162084 6.404341 -3.5915751 7.0198836 -0.15548174 3.9834814 0.7738369 -0.8313795 -3.6685636 2.2456036 1.2185266 -2.3194458 -3.3623405 -2.1610768 15.668037 -8.837174 -5.9325523 7.5634317 8.746717 2.8006203 6.898738 6.659809 -3.24175 2.2988288 -12.254468 -4.7998667 -8.887828 -2.2239237 3.5531743 -0.012166336 -1.8006176 -2.3592086 -5.9711103 2.7971425 1.2816048 4.119285 -1.9478645 4.9701986 4.598782 -1.6033204 -1.9568315 1.3529749 -5.016945 -5.945333 -8.728974 10.344483 14.71253 15.109846 5.569174 -8.076176 -2.4668663 2.0484319 -3.8662133 -1.3658059 -2.38165 0.11542329 10.830058 -1.1265543 -0.22563949 -9.239273 -6.779324 2.2322984 1.4517417 4.045222 7.561547 -4.07564 -9.530355 4.0485363 -9.522096 -3.270421 -10.356897 0.12589085 6.9674196 -0.95531696 -0.19030777 -9.375066 5.218128 -0.20417926 -14.087311 -1.0351814 -3.8486395 -4.9643984 10.772196 -2.000506 6.047691 0.032824855 -1.5490274 13.318332 5.9353867 -3.8274527 -8.992154 -8.245885 13.078246 -5.147732 6.398153 6.93806 1.3835474 4.6182923 6.2590923 -1.065969 -6.970753 1.9146025 5.700857 1.9280902 -0.014900804 -12.949536 0.06745985 8.579405 -7.8244357 -2.6739683 -0.4955444 3.354015 17.995882 -3.0881002 -5.0333815 3.6507213 -8.000878 -0.86222 15.826115 -11.462302 -11.791715 -1.8413829 -2.9787636 1.3347659 4.956303 -1.5941772 -1.2753981 -6.5594144 0.37250364 -1.1774411 -7.98483 0.62361914 10.821381 -5.4998107 12.707673 3.408107 -6.1225224 -8.213806 3.4707685 -0.11386767 10.16861 -1.8178322 4.8632307 -1.249431 10.518513 2.480754 -8.174885 -0.92214835 10.337297 4.848823 -8.103168 -3.8333066 4.742801 3.112203 -9.628633 6.0100474 -1.5092466 0.42547417 13.52828 0.63981843 2.7034662 0.28271094 -11.8066435 -5.8757377 7.169387 -0.062418558 -4.065638 -5.330622 -0.49723497 -21.562544 6.7189784 6.870942 2.7520113 4.807204 0.7351656 -2.6457212 12.73565 8.038072 -7.468718 12.671854 0.35070717 5.211437 7.7034693 2.223508 -1.1630799 3.9724338 -5.0162625 -5.69001 -0.43218958 -14.918014 -9.279888 -4.918991 -7.8626256 -2.691832 12.861028 -2.7885268 5.991492 -5.4882054 4.8879437 17.404278 2.2438073 -0.2289139 -4.7507195 1.066298 -3.4364278 0.6035347 1.1736258 -3.3433876 2.4311652 -10.862308 -5.0584946 1.2723341 -3.1079812 -1.2824252 11.125701 -2.5555494 -4.9878488 5.0200243 0.12157858 10.603277 8.21572 -1.6723019 -11.181299 0.13312803 3.403972 -6.327381 3.228385 -9.304286 1.9881849 -7.206668 -4.5028067 7.3291883 -10.205685 -2.9010327 -4.7676225 5.4582496 0.10995331 10.951749 4.2962894 -4.7852182 1.4766012 19.630518 16.537436 -7.108139 7.414623 7.8596315 5.3112497 -2.7836018 -12.967715 -13.639066 -8.568831 11.486921 12.866971 -9.650931 12.27272 -2.1951208 9.902779 0.8872942 6.7836676 -1.2181382 11.051097 -3.658937 2.6144087 -4.3970923 0.8621126 3.2711945 6.986493 5.683203	7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.
53262356	8.220543 19.44118 6.5854626 -7.7465506 6.7885275 -23.052536 -4.539204 16.043705 4.750681 13.254619 17.04274 -13.664447 -1.753331 6.9398584 5.1737986 -11.412405 4.94204 -0.8091588 -30.431498 11.1319 -21.533617 -18.146362 -17.884733 -16.33692 -16.32659 7.800534 4.029091 16.565989 -8.576458 -15.714468 -1.3453254 -3.1746557 2.164698 15.767878 18.451303 8.113975 3.5980604 19.371342 -0.14751515 6.0076046 -14.019455 -1.1596669 -3.3463984 -8.418866 -17.65073 1.3812778 8.194576 -0.24223506 -3.8070161 7.475714 22.479156 -1.0611476 13.834392 10.919811 18.433352 -5.77269 3.658349 -2.8584554 -9.449973 -11.751347 5.748686 -12.488039 9.129569 13.523618 -2.1109216 -0.66185904 7.6385536 0.9207608 5.4805655 1.8332477 0.37041283 7.112707 -19.615849 7.0524216 -2.2269711 2.0020251 -18.028486 7.1423397 5.8524013 5.491255 -8.48384 -11.251645 -1.6688659 7.7054787 2.6265996 -2.296491 12.804889 8.935767 16.000387 -8.555335 -3.866944 0.35763562 6.200245 2.9401503 -7.6650867 0.8702209 15.398313 -1.5869731 6.377254 3.8584657 9.754229 8.757525 -10.534616 -1.2120187 -3.9580443 -2.589393 1.3117474 -2.4672742 7.7935505 21.95315 -18.45284 -4.4497685 -12.168159 -2.5054097 15.147004 0.6024256 -2.451479 0.029083908 14.242498 12.788291 19.935682 -2.9280398 -24.948462 -0.917743 11.553502 -23.598772 28.18001 15.998696 -1.0225335 20.750086 13.625884 -0.68067545 -17.39034 18.428068 24.28763 2.1403508 8.462185 -0.029818427 26.93916 15.031816 -1.0075762 -6.086396 3.643956 16.632566 27.059345 -22.885145 -4.5315385 26.462395 -21.959541 3.2599277 14.658672 1.8183196 -22.835512 1.497218 -5.7698393 4.638258 18.067669 20.749317 23.01258 -10.455049 -14.306592 2.8612804 -20.625223 -11.439168 9.949039 -12.178715 26.571815 12.17475 -18.913103 -0.15695244 7.713263 13.136224 10.480616 -6.7943754 1.1753882 -6.930687 24.06506 10.356124 0.12640953 -7.328471 2.0120075 -0.29389796 -7.2672887 -2.7577174 12.127457 0.61403817 -3.1832554 -2.6063812 3.719672 0.4847024 14.170531 13.975242 1.7858219 -2.757189 -7.8620133 4.044337 2.557107 -2.6041722 -2.739931 -1.6631787 -9.797033 -11.119884 11.135435 17.938715 2.375943 3.5843947 2.8689532 -2.4654143 12.996572 13.592891 1.545947 2.5710988 0.51277196 2.6543832 -0.6128702 10.594114 -5.116256 6.663574 13.535799 -0.25440294 -2.7448244 -7.639407 -9.546836 7.6091957 -17.736605 -10.362738 -3.9243715 -0.31739298 0.13768414 -1.9115584 -1.6694489 12.901799 -6.1652613 -7.42188 2.0758405 2.1871114 19.323393 -4.845922 -1.7922381 -4.091219 7.7215266 -0.16134131 -0.807851 -7.148677 13.015859 -1.2210075 4.027308 -5.96158 -3.641948 -0.5146789 14.204961 7.3799214 5.6649218 -0.20887452 -2.2249312 7.837749 5.445874 -19.080215 -5.4151673 -5.151384 -0.21965319 -8.433408 -2.9156797 -4.047332 7.767037 -3.74186 5.1085534 2.9308066 10.744433 -6.4226327 -0.43178082 5.825655 14.998255 -0.12736152 21.893232 5.3831396 -0.7755529 -13.320393 1.2509217 3.2630653 2.039016 -7.2267346 -9.231578 0.26594627 14.491827 -7.9690475 -0.056137428 -8.179101 8.24123 -4.342315 18.06669 1.2948065 15.339115 -6.449521 4.6318398 -17.61533 -2.9654722 9.166282 6.306908 8.30166	Hexanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a hexanoyl-CoA.
441730	5.8704834 9.983171 -2.226264 -3.6176348 -7.318919 -13.71078 -13.834426 -4.1888304 8.310209 8.067914 11.288183 -8.14786 -2.4757595 20.887392 3.6228995 1.1913856 19.01642 0.22800976 -21.501049 14.692413 -5.2039475 -11.595692 -13.209303 -3.8553495 -13.054047 -2.6465538 -2.159222 23.151525 -1.6009798 -10.612815 5.9657507 -3.5329583 -0.7536903 12.143475 16.690008 -3.1061273 -1.2839024 12.229416 -5.968044 -4.585221 -9.419346 12.241559 11.483169 -7.523661 0.5268314 -12.558065 4.057039 -5.195099 -2.4328952 7.4144635 14.95983 -12.119353 8.679778 1.1518714 3.5407429 7.059576 -7.144386 4.8685637 -10.596719 -1.2875609 8.974035 -8.993275 -7.6659484 25.013245 -3.9194577 -5.571718 4.8808346 6.592029 6.689902 -1.1465505 -10.747304 0.56307364 -9.38049 3.217503 5.66331 -4.694414 -12.424253 20.563639 8.332706 16.574263 -7.2317853 -4.872196 0.8109864 12.770338 -0.9561014 -11.872642 6.1957645 -5.68351 25.506618 -9.698316 1.3361858 -0.07165988 -2.000586 3.9255455 -7.2827 7.5334687 2.2708943 1.7064085 -2.6130302 -4.9404907 2.406733 -11.733616 -15.235146 0.15500975 10.724183 9.635608 -0.25304338 -21.171148 -9.617194 17.190063 -7.1208425 1.109379 0.0860983 -2.0623395 21.0072 -8.54891 0.40686244 5.032028 12.437401 7.7030888 3.6453066 2.1973047 -9.974953 -1.9190205 16.977116 -25.591866 21.73739 8.459908 -4.5282907 15.362149 6.414271 2.988944 -20.21021 16.642948 22.16267 7.4857326 7.93717 4.5927453 12.339419 17.30008 -5.336533 0.57951826 -2.7128797 -0.0072736554 10.540487 -10.881344 -9.530687 14.087986 -9.2661085 0.015203334 2.3412251 1.9272535 -14.287006 4.1165943 2.816462 2.621058 12.158979 7.477515 14.816982 -8.489875 -18.474056 -1.4648722 -14.47989 -3.1731923 -4.555571 -7.879095 29.262253 12.077393 -20.768251 -3.743202 8.418551 9.552238 9.211236 3.6853383 -3.827339 -5.429336 6.599229 14.888919 -7.2231536 3.693217 -2.4859064 6.7862067 -12.407169 -2.3970854 7.4016776 -3.6413996 -6.430753 6.159299 2.5618625 3.1637042 10.219152 1.9807156 4.3965826 -3.228386 5.606028 0.5517636 9.331066 -3.4190109 4.4848394 7.723619 4.619821 -1.5838628 3.6253185 14.134028 10.2809515 6.956713 8.497794 0.04304929 5.6288366 11.628305 -0.1527857 -3.8996096 -4.1436815 -7.512659 0.72637343 6.8299756 -0.3745904 -1.5587249 -0.59489 0.56691176 7.592158 -15.105228 -7.2758794 1.6406189 -8.179124 -10.5506315 -2.6290848 -1.1587029 4.880491 3.1419222 6.359652 7.024054 5.428942 -1.9101647 0.0455534 7.3075547 3.0741692 2.4455888 -9.057305 -8.360446 -4.975775 -5.2273607 -9.063904 3.9947362 -4.8112707 -6.612971 4.2410636 3.743826 -6.7760386 -8.690569 6.0379667 3.8240252 2.186358 -0.2893677 -1.5289316 9.329844 2.5545595 -11.059241 1.1541221 0.15443361 -10.260402 -0.41668963 -9.454229 0.1384016 -5.8790526 -8.789407 -4.7483196 -0.89231443 6.2156944 0.6363633 3.7856483 -8.559145 -1.0828891 11.178708 19.802994 -4.0734553 -0.84842813 -0.6946201 -5.240553 -3.1820567 -16.029594 -9.585339 -10.250889 10.391522 3.3182595 -9.890882 -6.172422 -4.8351436 9.579679 1.33257 4.627192 -4.4772663 26.955439 -3.3521512 0.4477222 -18.752758 -0.25178212 -5.1443443 3.2050407 14.040091	Elatine is a diterpene alkaloid isolated from Delphinium shawurense. It is a dicarboximide, a pyrrolidinone, a diterpene alkaloid and a benzoate ester. It derives from a hydride of an aconitane.
71728373	7.390287 12.670915 6.8311734 -14.168939 2.499113 -13.676284 -6.0101852 12.20977 -8.493082 8.06177 15.998248 -14.371159 3.574089 -6.858496 -3.9485788 -9.348205 -2.8821826 12.027645 -18.675117 -0.1863248 -13.289472 -8.1567955 -2.0076706 -23.682938 -7.267128 13.55774 1.1354368 16.926315 -11.899988 -12.90652 0.53585607 -12.031707 -4.042121 11.502823 16.229452 10.76593 -7.632432 25.787148 -2.6512876 14.014528 -6.460386 -16.697567 -2.721397 -7.8593545 -19.736364 1.7567321 -2.3921192 6.4789505 -4.0447645 10.673878 19.235243 6.691951 12.557113 11.296054 11.694464 -14.4311495 3.2188091 -3.7934108 -3.2104452 -6.1415486 -2.2459006 -19.785587 2.642591 23.63104 8.606171 2.960652 2.0641649 -4.333288 11.408216 -3.85961 0.39280155 -0.13849893 -11.872391 9.982223 -6.1899166 1.931241 -6.994765 11.269061 3.1600056 6.159101 -12.729168 -5.169905 -0.06107477 12.229409 3.9601831 -1.5430467 8.723994 10.394207 21.823996 -10.493362 4.1181316 11.435895 10.872852 -2.5409696 -3.66218 -0.44206524 7.440296 -2.1388223 10.870687 11.87382 12.044623 9.25339 -10.753338 -2.7765656 -18.874437 6.4413548 4.1357694 -1.8939624 6.3415203 18.481089 -9.116979 5.8696566 -17.149971 -1.870543 5.366185 1.849412 -4.914213 5.249841 14.12283 15.518244 24.684486 4.449519 -14.427908 -2.2035809 9.548648 -30.999815 18.079235 24.71185 3.3937025 14.459238 22.556921 -11.841853 -10.242018 10.09399 16.041668 -3.5452774 9.5034275 5.2214665 27.632078 1.43917 -11.2050905 0.2582223 0.26451716 11.0137205 23.956316 -29.81487 -6.0008316 23.72485 -16.441122 2.9311154 6.349296 2.8092086 -16.718702 2.3868768 -7.6150503 7.5709414 13.241282 22.102463 29.168583 -2.6924934 -22.228544 5.7508435 -11.944375 -15.419018 15.110013 -2.9908273 14.059186 17.531433 -14.384165 15.366651 10.139622 18.286057 -2.1977856 0.65011 -4.6635423 -3.10997 28.992401 10.310092 -18.941366 -25.031488 4.3289404 4.1188674 -10.24214 2.5687037 12.729467 7.5286865 -4.205573 2.165699 10.640403 16.337158 5.708327 28.642365 -3.3701155 -2.4233441 -4.120896 2.4986794 4.2533317 12.542485 7.3990984 3.2458887 -17.263855 -1.9158512 7.6932154 9.478819 4.5933905 -11.160812 3.0928378 0.79344445 2.3673515 5.3003845 -9.541933 -3.077624 8.26538 -16.187737 -0.13583872 -1.3292205 -12.255192 -3.8074262 20.974646 -4.8670425 -6.6723127 12.658451 -11.771401 9.832455 -35.688614 2.8429327 -10.488482 0.18219118 -13.216633 13.622584 1.994026 7.8937674 -11.192175 -11.373276 4.752745 0.7029638 24.9527 -1.7105093 -8.911456 0.7362729 1.1191399 -3.6891556 5.572064 -7.538309 7.8181 4.067965 2.7281501 -2.175505 -7.458129 16.151863 12.734826 -0.8383477 -1.5735157 2.5373952 3.1337404 -4.2003193 12.33429 -18.28742 -10.263143 -7.5233064 5.693839 -11.13634 0.9229182 -9.415289 13.378638 -0.53321195 1.6943351 -10.041105 16.8226 -8.065199 -10.082238 -4.5600348 6.2129674 4.2567782 6.612241 23.024506 -5.915096 -11.568321 12.213911 -7.0351186 -7.439739 -2.849876 -10.291814 -4.6907735 18.670038 7.4107285 3.9146762 -5.6208353 12.468251 8.85715 20.133566 5.522079 13.022274 -3.9838448 8.956551 -13.406905 6.1317134 0.27916175 9.325554 11.205666	1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 34:1 that is the conjugate base of 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine.
91972219	-4.8154345 5.0669074 2.0314598 -0.4848215 0.7613245 -21.009378 2.5753045 0.31826568 10.9957 5.50646 2.3739376 -5.6320715 -8.139543 3.727788 5.852844 -3.9478 3.6688972 -9.394217 -22.895868 11.2298765 -7.447646 -15.985339 -10.844254 -5.794038 -6.8611445 0.5577985 3.3943124 6.9888687 -0.94178015 -6.7465806 1.452154 -2.4617658 2.5692992 10.1681 13.650214 2.875455 -5.8522816 11.043819 2.6945498 -0.14414136 -8.899172 5.834406 -0.16998991 2.1592534 -5.092215 -0.4878299 0.9126194 5.584515 -2.4766428 20.952204 7.5479717 -1.5535108 11.467607 4.705796 14.069982 0.9000372 -5.127426 10.710992 -3.6883147 -3.884815 6.673659 -6.483152 2.169526 4.6912227 -9.266919 1.8910639 6.3520594 3.2080739 0.83699787 -5.522404 2.7196374 2.975189 -11.4185295 3.018734 -1.4751242 -7.2950597 -18.72889 11.160614 2.0855718 4.436283 -9.436768 -8.268251 -6.507287 4.3426766 5.549666 -4.039186 5.734485 3.4757557 9.54142 -2.1676102 -1.9514701 0.4689715 -1.2920091 6.850745 -2.6096866 -2.883639 11.924021 0.10268002 -0.64251226 -2.521979 7.076881 -0.14887667 -14.841082 -0.06313315 7.436666 2.4556153 -3.8377333 -0.8479114 2.2563455 6.5562916 -11.289861 4.9635124 2.1844327 -1.9438682 13.033597 -8.030263 -2.5626533 7.2657385 8.091004 10.438039 9.135763 2.8475728 -10.728227 -6.153993 9.156266 -17.263014 18.373058 7.64613 -10.782535 9.210758 1.5070336 4.9066324 -13.3987465 18.101788 18.6873 2.8347833 5.797065 -4.1285686 17.371284 13.317064 -7.416812 -1.0550952 2.2802265 4.5296946 22.844267 -8.890856 -7.942017 16.782152 -11.120739 0.5256358 8.066653 1.8982347 -7.738515 3.3333638 1.4930515 4.451887 17.49287 8.6656475 19.887972 -3.6984596 -18.322739 0.35336882 -11.2848625 0.29446885 5.515126 -3.6715555 25.377827 8.148781 -13.410561 -0.4967029 9.652463 11.689059 9.461973 -1.0029774 -3.4488256 0.37577647 16.743402 15.722819 -3.6497705 -3.2576687 -9.149232 4.597799 -9.990206 1.3563411 1.9846104 -0.8009725 1.42279 -6.4247713 4.198029 -0.046138294 8.409245 6.2384768 4.9025164 6.649323 0.96700877 4.7714624 4.2586927 1.9703926 1.6723788 1.7852162 -2.5908668 -5.0875406 6.725115 13.72457 4.8568544 0.6050618 -0.38898385 0.6473412 0.22415093 8.162413 0.4606985 -2.7705793 -6.452144 -2.5017655 -3.1438706 8.757318 -2.7141056 -1.957532 3.876608 -4.6703987 -2.970582 1.7056252 -4.7427864 9.795794 -4.314424 -9.185995 -8.888244 5.911181 3.3804812 6.7301383 -0.6318433 4.5037265 0.9987156 1.1895192 -1.7485633 1.9287624 9.846377 -0.98725826 -15.274158 -6.5769215 -1.8228478 -0.241164 -0.24367902 -3.043007 6.111715 1.8518152 4.191052 -7.9147224 -4.288708 -2.273718 3.482365 4.648361 -4.44591 5.526961 2.730665 6.9028416 0.85830766 -13.451431 -5.0735073 2.6421573 -4.3835855 -7.0394173 2.649852 -1.6535597 1.5474784 -4.876712 6.164073 7.3245387 9.880503 -1.6245433 1.1693103 -0.91666347 2.3443918 4.123611 15.2801075 11.874174 -2.3663933 -6.933855 8.949914 5.5983877 -2.9971972 -1.7990837 2.804841 3.0406995 11.612047 -10.50106 -2.75054 -2.9122016 13.178465 3.6293147 9.755281 -8.96166 17.902319 -3.079296 3.155069 -16.0088 -3.7567825 -2.9363453 10.184213 4.8478928	Beta-D-GalpNAc6S-(1->4)-D-GlcpNAc is an amino disaccharide that consists of N-acetyl-D-glucosamine having an N-acetyl-6-O-sulfo-beta-D-galactosaminyl residue attached at O-4. It is an amino disaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
6329	-0.17614873 0.25843835 -0.65667164 0.29915962 -0.50848377 0.2264009 0.10242383 0.019064836 -0.119821906 0.0152669735 0.13420582 -0.46586657 0.22131655 0.16088004 0.06030058 -0.54224914 0.12158173 -0.5283002 -0.9156755 0.5327765 -0.3191349 -0.40537465 -0.29293722 -0.10999093 -0.41904917 0.06330179 -0.50024915 0.32052103 0.26390523 -0.9487026 -0.14376447 0.02074527 0.14171082 0.8464974 0.9575633 -0.1359612 -0.35183853 -0.11579333 0.56194264 -0.31208193 -0.22503504 0.41896984 0.10817204 -0.39999658 -0.53817767 0.13246316 0.21324077 0.13657305 0.17415002 0.27464858 0.09492199 -0.060083736 -0.030599289 -0.02174323 -0.0072852634 0.19357914 0.081313744 -0.6722148 -0.2715749 -0.50589395 -0.12459429 -0.068433516 0.5285488 0.48314035 -0.5777353 0.27854112 0.33601514 0.41675273 -0.5016784 0.080332406 0.0033001304 0.32823223 -0.9159738 -0.35158494 -0.099958666 -0.04824353 -0.17221725 0.31932193 0.061545484 0.5138701 -0.12298462 -0.07144688 -0.32288644 0.75698864 0.19459493 -0.07037451 0.13569328 -0.4011287 0.45930284 -0.2033093 -0.454541 -0.20799105 -0.2149211 0.043502886 0.028871633 0.12526742 0.36557436 -0.023336247 0.13677736 -0.20983087 0.34016818 -0.18807524 0.14145483 0.27362674 0.029413596 -0.16992337 0.5605268 0.05068599 -0.10884943 0.09943537 -0.26152778 0.07885029 -0.4593616 -0.06561117 0.23972756 -0.059382476 0.27221373 -0.010539062 0.3969749 0.4525236 -0.29130322 0.09393688 -0.1423297 0.42316326 -0.20922011 -0.3792917 0.28135622 0.44263014 0.1553271 0.1333196 0.692245 -0.21878582 -0.3451432 0.16073914 -0.045959473 0.037114877 -0.22944054 0.24051704 0.56439996 0.14859526 0.21640529 0.021521434 -0.27931887 0.0018291697 0.50918317 -0.32055265 -0.79890096 0.6819446 -0.4767484 -0.04838015 0.204604 -0.13728252 -0.44979358 0.12019546 -0.23174666 0.18598211 0.12316802 0.20661415 0.061272368 -0.35949835 -0.09366696 -0.37074402 -0.17597379 0.045536697 0.06795191 -0.59110606 0.94329596 0.63573265 -0.3194554 0.12154181 -0.0361661 0.31103325 0.14165889 0.3113244 0.25093377 -0.18485981 0.13394824 0.33297738 -0.034689385 -0.27682155 0.1254043 -0.2819172 -0.2212488 -0.20265466 -0.07066073 0.42004853 -0.452955 0.15304957 0.16310169 0.12397643 0.44214693 0.2891094 0.21512215 -0.24755284 0.15145749 0.23463173 0.09405649 0.024571577 0.49914104 0.072911866 0.038250204 -0.31933084 0.38801515 0.01108411 0.05699633 -0.087598816 -0.1977179 -0.1185689 -0.104585476 0.08964071 0.1934663 0.34880304 -0.00031518936 -0.06531838 0.4455165 0.14273301 -0.07597413 0.69505787 0.118763976 0.30598933 0.30559808 -0.5601004 -0.1284244 0.086041845 -0.62852824 0.19208427 -0.37475514 -0.68522036 -0.2211917 0.20427768 0.18564169 0.6975562 -0.029786654 -0.04330352 0.062431775 0.34647498 0.26127476 0.08976693 0.2460882 -0.26369452 0.08327491 -0.09095259 -0.12922117 0.41866484 -0.51262593 -0.37287778 0.2715122 -0.16070078 -0.25613588 -0.21290997 0.10635273 -0.2392867 0.37569332 0.40502036 0.25982127 0.49022475 -0.06720023 -0.3191604 -0.07899712 -0.32747287 -0.308579 0.12311474 -0.5421665 0.14162365 0.19293515 -0.14061132 0.50228804 0.3829387 0.5213828 0.085872434 -0.6200542 0.1458919 0.21317327 -0.0009522177 0.20680171 -0.95230705 0.09619132 0.11493422 0.14164996 -0.34703064 -0.23866306 -0.3149645 -0.12804483 0.14337772 0.42592576 -0.51179266 -0.16721442 0.353323 -0.061132252 -0.10025134 0.35599595 -0.30335104 0.0719371 -0.30009264 0.1584852 -0.4995653 0.10348854 0.4100473 -0.39991105 -0.020072367	Methylamine is the simplest of the methylamines, consisting of ammonia bearing a single methyl substituent. It has a role as a mouse metabolite. It is a primary aliphatic amine, a one-carbon compound and a member of methylamines. It is a conjugate base of a methylammonium.
129626798	6.019612 13.78431 1.5015033 -6.2101583 3.6732843 -12.8684225 -7.13137 4.948295 -4.610433 8.088036 12.130634 -8.001361 -0.24461283 8.629428 2.045524 -4.3628645 4.1020947 4.866716 -21.318457 6.6138887 -6.876233 -11.02003 -6.102399 -9.939188 -11.519477 9.658264 1.4036986 17.26002 -4.440414 -10.689085 0.4432538 -8.492538 -3.9006348 8.899241 19.29113 7.219198 -2.0780776 17.161186 -3.3050795 1.9087704 -3.9635165 -6.411917 -0.39499968 -3.2707658 -15.178797 -0.24381351 2.3670695 2.0953913 -0.9692926 5.8186345 12.188861 -0.66893727 12.55711 2.2711618 9.531809 -7.9238863 0.014137328 0.9937363 -4.0225096 -8.095172 3.402926 -13.380073 3.4868522 16.817572 1.5348245 -0.7307962 4.7451663 -0.839628 7.472831 -10.123346 0.48782673 4.5673175 -8.309895 5.8986154 1.1336569 4.443945 -11.305606 10.81384 3.1507757 5.216643 -8.481282 -1.6558673 2.5797307 8.9486265 1.4001524 -3.5275126 7.033547 2.3165438 16.588987 -7.5447745 0.475911 3.6577585 9.249754 -4.0416026 -6.1564903 3.1707716 3.7312105 -0.94244385 4.452023 2.032434 8.2441435 2.663584 -7.343401 -3.8360314 -6.453826 5.6862316 -1.675929 -2.98626 4.793121 13.910883 -10.687712 -1.4540734 -11.8682 -3.3197196 8.616498 3.5384536 -8.266134 5.9443665 10.012215 9.673349 16.25053 2.3781786 -7.93402 1.8115137 9.70662 -28.94299 18.294394 18.717009 -6.3849597 13.448602 11.428757 -5.159331 -9.403242 7.116658 14.812751 -1.2207329 6.862448 3.885637 18.359692 5.9860144 -3.4838707 0.36731502 3.1406102 8.503419 16.44687 -15.467684 -2.004183 17.643175 -13.827716 0.90012443 4.881274 0.12269816 -17.174528 2.0798779 -3.9307315 4.409503 6.234168 15.865017 20.821867 -5.515069 -16.13874 6.5684094 -7.124884 -9.3887415 8.663446 -2.458144 11.586893 12.985717 -9.323161 8.4149 5.886342 14.989165 0.7098331 1.9642519 -2.829934 -0.50651085 20.862804 8.6732855 -7.3812156 -8.727714 -0.037751928 3.7769291 -11.460608 -3.8629715 9.25421 3.8957832 -5.0109987 -1.7353822 6.4912558 8.1805725 9.409316 17.062807 -0.8274021 -3.204336 1.3548276 5.440854 6.261643 6.351738 4.9144216 3.7990398 -3.5285227 -0.7190218 4.4485755 4.8506627 9.800828 -2.5312834 0.50242114 -6.425638 3.7298126 1.9420521 -1.9798868 -1.4767002 1.3722297 -11.757086 -3.000044 2.680227 -0.9956862 -1.6677812 11.3380995 -5.8714433 -2.271573 4.837707 -5.1969748 5.78184 -18.30068 -2.8096373 -12.66536 0.14611167 -3.2021897 6.914669 7.896349 3.4942148 -0.8986369 -5.6394315 5.585487 -0.7645815 15.916013 -1.59847 -11.971867 -6.938845 -1.4551725 -2.6524506 1.3870158 -6.659545 7.4427657 2.9814236 -2.2725496 -1.7388929 -4.2572956 5.4991226 9.747835 5.575183 0.58503556 2.746386 5.933749 -1.896632 10.451437 -8.86443 -11.298584 -5.0252924 4.099156 -6.2289505 -1.4678249 -6.536493 9.184292 -0.03586279 5.9473867 -6.4087386 10.707645 -4.7612405 -6.8075023 -0.033549353 3.8663526 -0.54590106 10.401079 16.666563 -1.0225054 -7.369257 5.4528513 -5.4847593 -4.1700444 -0.2583116 -5.2137856 2.0794282 9.424413 1.02088 -2.4263444 -5.976944 9.347352 3.720007 8.514731 2.1326222 13.058399 -6.0017624 6.833815 -11.9202 -0.9282627 3.4244719 5.3297806 6.975697	2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine is a prostanoid-LPC that is the ammonium betaine of a 2-(prostaglandin H2)-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH group; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a secondary allylic alcohol and a prostanoid. It derives from a prostaglandin H2.
5280933	2.751585 5.3543196 0.9259686 -4.991484 -0.9264105 -3.7589505 -4.2603393 2.172727 -7.58794 5.60532 8.674981 -5.77627 3.6785088 0.2627596 0.7001083 -3.4012756 3.6863198 5.0767865 -9.038864 1.1970657 -0.98954964 -1.5410312 0.9368007 -8.850644 -3.410144 4.743829 1.3034396 9.165246 -4.6000657 -5.4358215 -0.1982565 -4.4499907 -2.0478554 4.6149907 9.6219635 6.4296536 -1.1778998 9.127926 -0.36627868 5.6427326 0.8511033 -7.5772033 -1.2598621 -1.656924 -7.915755 2.4824355 -0.5422796 1.8532304 -1.993191 3.9253583 6.401916 4.657945 6.200785 5.809602 2.0632422 -5.187675 -0.77709794 0.010176793 0.88561404 -3.8198514 0.22544274 -8.700808 -0.30487576 11.010407 2.976942 1.0568378 1.0934029 -0.76884735 4.1692805 -6.8414183 3.1713495 -1.6607665 -3.8880897 2.0475953 -1.0324028 2.051479 -2.047269 6.709409 3.4912872 1.6278847 -3.7982676 -0.07743576 1.9455655 8.976747 1.6613431 -0.7830496 -0.9723223 0.5023494 9.092778 -7.051653 1.8447155 3.8327675 6.9377303 -1.9179592 -1.1564183 -0.97552884 -0.21126382 0.3102824 2.5135727 3.8030336 3.3627307 1.6005893 -4.871433 -1.1233653 -6.9687104 5.387463 -0.3264581 0.8671928 3.8796928 6.470821 -3.9572153 2.3256173 -9.204309 -4.009256 -1.3004404 1.219052 -4.8750763 6.224605 5.281744 8.190699 11.107959 1.2779418 1.510465 0.2518917 6.4890695 -14.8618765 6.9722524 10.751717 -3.3612723 8.103304 8.884735 -6.57812 -3.821104 2.2194555 6.715013 -3.3911667 3.149423 0.7951576 10.954089 3.1038766 -3.550797 0.64584714 1.9908897 4.0534573 7.7725954 -13.465163 -4.198096 8.440256 -7.1354423 -0.10445189 -0.4742658 -1.7933427 -8.629262 2.3810868 -2.4523168 1.8502461 1.5886655 7.703717 12.603312 -2.4283514 -9.982931 4.447892 -2.0121677 -4.8005934 7.539001 0.54259825 2.9708111 8.874303 -3.5835547 5.324956 1.4759759 6.2815833 -0.25553742 2.9668515 -0.77539396 1.7040769 10.680609 2.9714358 -7.237742 -5.868092 0.80354565 1.6511946 -4.0068913 0.6360769 7.019562 2.9433117 -3.4594462 -1.135263 3.7816157 6.3934207 1.9078363 9.793624 0.08527141 -1.6046427 1.6088934 4.1585474 4.891282 4.412964 5.335876 2.009348 -2.116587 1.3237115 2.0962572 0.96212816 1.9600732 -5.044008 0.9309012 -2.9962459 2.1248639 -1.1962599 -3.6439154 2.345116 5.8881626 -8.7500105 3.957956 -3.6079974 -1.1451591 -5.624751 6.2493095 -3.747825 -3.672386 8.382116 -5.684474 4.193841 -14.502719 4.1122155 -6.2664914 -0.59867185 -4.576176 4.7371373 3.5163434 1.2489555 -1.9826373 -4.5112925 1.7442062 0.63043505 9.049962 -1.8850507 -6.356445 -3.9326763 -2.2289453 -1.3824246 1.6308773 -1.2778004 0.25632247 3.12837 -0.47402585 -0.19823615 -4.1412024 9.598411 7.4967484 0.33076835 -1.665187 1.8263886 3.2682185 -4.407361 8.315797 -3.4251442 -7.313964 -5.1156106 3.4644165 -4.7118473 -3.2992496 -3.414663 2.324008 1.6689471 4.864158 -4.677572 7.1234345 -2.4650307 -4.67835 -2.142086 0.8110377 2.655439 -1.6985716 10.59161 -1.8435414 0.49127388 6.1098475 -4.4613357 -6.4310303 4.329233 -2.369921 0.29853845 6.417393 5.9431844 1.4142076 -3.7330775 6.168517 6.422409 5.3707786 1.144336 4.728075 -0.8896322 3.4725218 -2.4577367 3.2147071 0.65382665 1.7900708 2.5748954	Gamma-linolenic acid is a C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an omega-6 fatty acid and a linolenic acid. It is a conjugate acid of a gamma-linolenate.
42626433	3.6739995 19.078283 2.6871784 0.44389462 6.0765758 -26.080349 -1.5578258 10.578034 14.484104 7.8156385 6.9053206 -12.843619 -7.544166 15.165503 7.0141973 -2.98216 6.0241694 -3.5326996 -31.250368 14.657083 -12.790052 -14.359431 -19.643105 -5.3291545 -15.004611 2.2450004 -2.9121954 10.58878 -0.09021634 -9.99065 2.0758145 3.9583573 5.062588 8.53255 21.0406 0.40487593 1.6764759 12.338535 3.108875 -6.701679 -13.033863 6.176423 -5.5045323 -4.855993 -11.695806 0.8672069 4.762897 1.7629112 0.6907017 11.319788 14.44659 -4.9612446 9.43767 6.685294 16.367981 -4.161702 -3.414227 0.2992447 -10.038974 -8.934811 3.462013 -8.253059 6.9084496 10.5347395 -7.1437225 0.18463482 2.3540826 2.700673 3.8011708 -0.51674724 1.1975753 4.977141 -16.286428 6.8568516 1.0543852 1.0552988 -17.841778 13.919786 1.6327695 4.8393316 -4.438844 -8.212975 -1.0593573 4.42885 -1.4873078 -0.009568721 15.389438 3.574536 10.35009 -9.851082 -3.7498057 -4.4552703 4.702872 -1.3903629 -5.5980153 -2.2126591 13.871792 -1.7421211 4.438357 -2.8742101 9.488867 4.258292 -15.751024 -0.6570125 5.676084 -0.8543049 5.5539694 -0.23582146 5.780781 12.4156685 -11.924772 0.65450704 -1.6274717 -3.3743896 18.441181 -5.800811 -2.9314845 1.033924 15.779559 8.5212 15.009051 0.24227859 -26.117975 0.12051681 9.929374 -18.247503 24.968922 11.113735 -7.7841554 14.329295 4.014828 5.469465 -15.927799 17.605381 29.237108 3.0904925 11.889443 -2.1678524 19.10077 17.282349 -0.5518701 -2.4677992 3.6484544 9.461509 24.775658 -11.071464 -6.909859 24.096352 -20.35648 3.968147 17.097544 2.277137 -22.592724 0.58546156 -4.3133984 8.18109 20.898575 16.493774 19.554476 -8.658 -11.380779 0.41316828 -20.366024 -3.1020107 5.4829907 -10.697829 33.93112 7.1802545 -9.519664 -3.285715 9.021436 7.543933 14.660218 -7.9550066 -0.25175175 -2.2208495 15.447934 4.732237 6.386852 4.2719646 -7.7283564 0.3634994 -5.5541153 -5.0837646 11.323497 -2.6765304 3.774498 -8.057161 0.17263864 -6.9702034 13.919312 6.0044837 3.172036 -0.2563314 -3.9253116 7.943137 0.00938502 -5.7568836 -4.8538017 -1.3983686 -3.034227 -6.633111 11.286045 14.626249 8.237681 4.6608944 -0.8336799 -4.907473 7.9569373 13.482093 4.7133846 2.5488276 -5.2754345 6.1168594 -4.0699096 11.176873 0.9891248 8.574718 8.933399 -5.2113485 -5.48616 -15.942179 -3.988254 7.287236 -6.830795 -13.358697 -7.4916596 -2.8358743 5.8720307 -3.8032317 -0.5339558 8.752153 0.1707007 1.543581 -4.239639 0.54047036 15.042131 -3.0037155 -7.743445 -6.749603 -0.024781138 -5.573561 -4.6309414 -2.0785325 11.672598 -0.6582005 -0.6931935 -8.695711 -0.016337093 -4.921759 6.5545683 6.0324926 2.3488474 2.1586602 3.8994508 12.753137 -3.169569 -20.976204 -7.40231 0.15938498 -8.103266 -4.8011217 0.6342038 2.0655246 4.0258594 -5.7040734 6.0635853 2.3689017 2.7791002 -1.1457384 1.2971623 6.996915 7.6195745 -7.8785067 21.178728 10.606929 0.8811882 -13.471536 1.5129111 6.0295596 7.0633373 -9.13584 -4.1765532 -0.7204479 6.939538 -14.968639 -1.3889736 -9.094598 7.188879 -4.57739 5.133157 -6.947897 13.645089 -5.9003468 3.4856977 -11.396096 -6.3128843 2.7742503 4.4402714 6.115385	ADP-D-ribose 1''-phosphate is the 1''-phosphate derivative of ADP-D-ribose. It derives from an ADP-D-ribose. It is a conjugate acid of an ADP-D-ribose 1''-phosphate(4-).
71764877	3.3754525 9.738342 -0.960658 -8.987748 0.5771207 -12.234985 -7.578482 7.455637 -5.631903 6.474599 6.65885 -13.708218 -1.4847527 1.232728 -0.45842338 -4.6881022 -1.7446461 4.2147326 -16.760136 2.3497143 -10.92946 -10.643052 -2.5704527 -15.575174 -6.1549063 6.061339 3.2632627 13.479436 -6.219732 -8.915973 3.8135166 -9.313244 -4.6782064 8.169529 10.611676 6.6199536 -3.2876601 15.019493 -6.6669784 7.024048 -5.192967 -6.868997 1.3901576 -3.8528492 -12.792608 -3.425306 -3.4166918 4.418078 -0.50022745 12.975782 12.194524 4.650465 8.751722 5.5077696 5.9835453 -6.67156 5.1818147 1.1625556 -0.96781623 -5.8466763 1.4306446 -16.791164 4.5474224 16.984188 5.8873467 -0.09646001 4.86322 -0.775336 3.2252846 -1.0415404 -0.077505454 2.1113293 -8.037794 8.311937 -2.9006155 0.67490625 -2.088505 9.910428 5.3910933 6.844643 -11.595496 -1.5451844 3.7055888 8.815898 5.4339323 -7.5751724 7.6475883 3.2843964 20.612202 -6.7490735 1.9545821 5.424077 3.697257 -1.9525187 0.104779735 2.951187 -0.14719671 -0.080553524 1.7880089 6.9515624 7.5134444 2.938083 -10.173836 -4.945487 -4.064643 4.7419395 -2.849352 3.6676788 0.28466788 11.464709 -7.7867765 1.0555223 -11.365156 -1.094665 6.5647182 -1.7214866 -3.2325814 7.257853 9.31825 11.407325 12.263222 5.146607 -11.3195715 -0.6883742 5.2712097 -18.466412 13.572019 16.74817 -3.0911427 7.7173686 17.372032 -4.432142 -10.187903 7.8653293 13.015527 -5.1297746 2.9033966 5.164728 17.025393 0.7537859 -9.342403 -2.4055312 -2.1847525 8.577994 15.662152 -20.70442 -4.0066395 12.037605 -10.894913 1.1484681 3.3645804 -2.101711 -14.966903 7.436949 -4.426974 2.0373917 10.91416 14.836217 16.847685 -2.5275533 -12.645295 2.9006207 -7.5165462 -12.807226 9.618543 0.050761558 14.6612835 9.312421 -8.580711 5.987915 2.41358 15.835936 1.5102983 0.63768315 -4.8389826 -1.9118137 17.24246 10.737341 -15.78351 -18.69636 1.6915032 2.8522477 -11.854015 0.82370406 9.820155 4.9655447 -6.3443913 3.6838205 9.964217 12.503685 4.4303327 17.739262 -3.3947058 -0.31496376 0.15536311 2.2622066 5.329185 7.221611 4.830914 3.7006602 -5.308 -4.430183 3.768123 7.968275 5.3202505 -7.882804 1.0815156 -3.441357 4.1020384 3.021263 -0.0808242 -1.2767922 5.189211 -10.534673 -3.6271267 1.9516265 -8.3523 -4.4502287 8.842068 -7.987771 -1.9728891 3.7001276 -4.4027905 6.8025966 -24.74792 -0.5228133 -8.496169 4.4415097 -7.1755304 11.695168 1.5817802 5.960876 -2.3072853 -7.9265437 6.6593904 -0.93397766 15.688604 0.4583638 -9.384521 -4.8781824 -2.2875464 -3.128421 2.653923 -5.456456 10.325621 3.8369737 -0.37676108 -3.5433536 -8.655342 5.26674 10.756507 4.40254 -1.7244967 6.6570535 -1.4278392 -3.17401 10.54492 -9.289614 -7.302569 -1.2285161 1.6301095 -7.87677 -0.6109625 -5.8817787 4.3180056 0.9927974 2.1968737 -7.943038 12.07323 -3.3660288 -1.0259495 -6.945189 -5.0034404 3.3528786 8.245924 11.448486 -4.0591707 -5.3118935 7.4968657 -4.337092 -11.327772 -0.91481954 -2.3590422 2.358844 15.194464 1.2085625 -2.5673587 0.13922602 9.9355 5.124597 8.49122 3.5148783 13.806465 -6.0008507 0.6017413 -18.305548 6.8368044 -1.1814754 3.5276375 10.113942	Cryptocaryol B is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species. It has a role as a plant metabolite. It is an acetate ester, a member of 2-pyranones and a tetrol.
440064	-0.8739019 2.049379 -1.6027058 -2.042582 -2.4729166 -4.602292 0.40226138 0.99191093 -1.3089539 0.011355668 1.534207 -4.426547 0.3357305 -0.57376975 -1.3137782 -0.7796105 -0.9387711 -1.0015037 -5.264463 2.6885862 -3.0269012 -3.6100125 -0.9859684 -2.7937462 -1.735502 0.3223924 0.6289709 1.4159147 -1.2003016 -2.8003144 0.13587238 -1.5745834 0.68701607 3.6153107 2.050996 2.5499868 -1.4006215 1.8335404 0.22852074 3.9057956 -1.7368611 1.1292186 -0.8879863 -1.1499512 -3.2309504 0.23551236 0.094230905 0.9526305 -1.6125772 2.474916 2.8032987 1.4011662 -0.81950533 1.6175959 1.7997442 1.0766015 0.77252936 0.86015517 0.26305026 -2.0267947 -0.6494906 -3.1689663 2.3617418 4.100748 -3.3417888 2.252914 3.3255975 2.229027 -0.22752674 0.9965662 1.3503063 3.0864465 -3.1597042 -1.3608258 -1.6428477 -1.4895729 -2.2878501 0.8746381 0.049898386 3.7164702 -2.7446637 -1.3185862 -0.6328345 3.1113818 1.6137867 -3.2577786 -1.5366776 1.6159648 2.9410086 0.36810648 -1.2067698 -1.1621398 -0.9432214 2.5919895 -0.9829129 2.3966932 0.41844702 -0.1731549 -2.8496892 -0.09025942 2.0407755 -0.44749182 -1.5048879 -1.7027138 -0.30909333 -1.5786451 -2.4472966 0.811331 -1.6178709 0.11775927 -0.21901464 -2.754318 -2.4635677 -0.072107375 0.4483898 -0.804327 1.4746807 2.4230328 1.1875058 2.4579248 -0.2864189 0.4118614 -2.5010006 -0.61845225 -0.17014438 -1.0730755 4.166291 3.7945893 -1.504693 -1.0701971 3.2575767 1.2202578 -3.036385 1.5411677 3.215011 -0.23317987 -1.1664835 0.6270166 6.117097 -0.42393374 -0.713958 -0.1046851 -0.5751866 1.917264 4.7098475 -4.9215856 -2.1443017 1.9919128 -0.8094419 0.42521676 0.14492846 -1.2941909 -3.630784 1.7083783 1.2999668 0.84170663 3.6535501 1.662144 1.6542834 -1.1743295 -2.447771 0.32897228 -0.02381554 -2.3642027 -0.48426694 -2.9601653 5.2791657 2.1955721 -1.5906252 -0.77014834 -1.3129749 2.480769 1.6850259 0.96812326 -1.0831585 -1.0658869 5.5211287 3.48182 -3.252439 -4.4593 1.8835863 -1.8425283 -3.8776114 0.8032178 2.6642334 1.9291806 -1.7362391 0.026833862 2.3406014 1.7495118 3.3629222 2.7754095 2.21537 -2.61626 -0.45565355 0.05095631 2.2477088 1.3894054 0.63134265 -1.5676353 -2.872794 0.470154 0.7663456 2.0173903 -0.7745254 -0.72808975 2.2048707 0.081337534 2.6585329 1.2701116 1.5278987 -0.33790347 -0.41028792 0.5094924 2.167707 1.1359298 -2.6262603 -0.29071552 2.9972951 0.088922516 -1.2075729 0.8525659 -2.50824 2.088867 -4.863358 0.3366906 -2.580122 2.0071285 -2.6991053 2.5336657 0.87982476 3.3407488 -2.8566418 -0.99817836 1.1128743 0.36567226 0.9997225 -0.6246175 -0.99983174 -1.2867614 -0.91411614 1.1057007 0.2810649 0.51766413 0.44515443 -2.497221 -1.253635 -1.0401517 -2.2671564 -0.763599 3.0462627 1.2180604 -1.659304 1.9477587 -1.1361233 0.45117906 1.7682201 -1.3555821 0.8521603 1.3514197 -0.19023399 -2.3732657 -0.51690215 -0.07086008 0.26263088 0.6605558 2.9758263 0.01232858 1.8425024 -2.129966 -0.58344984 -0.41521618 0.6088271 2.0259433 2.9268641 0.07692415 -0.06860688 -0.6871934 -1.10245 -1.3809752 -2.5969112 -0.4783882 0.9411597 1.2844365 3.0969026 -1.2698348 0.1447869 0.96692497 1.4491028 -0.024947733 4.83821 -2.228392 2.2566552 -3.182066 -2.1410804 -3.7478158 -0.80758667 -0.4007546 2.235127 1.5680335	Threo-3-methyl-L-aspartic acid is an aspartic acid derivative having a 3-methyl substituent. It is a non-proteinogenic L-alpha-amino acid and an amino dicarboxylic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(1-).
92136193	-0.09552792 2.8592837 -1.6489087 -3.6552305 -0.012363177 -4.062645 -4.7939916 0.6264999 -0.5690321 -1.3480726 7.335285 -6.893991 -0.38238186 4.6956244 1.5897958 -0.2069994 4.3550944 0.718963 -10.704358 2.8855467 -3.387563 -6.043931 2.1610131 -5.523982 -0.2684569 0.51303154 -0.26195058 7.834769 -1.0658436 -3.0313537 -0.22646624 -4.4652066 4.8527265 5.905878 2.4246752 5.9236846 -0.55078155 3.4884377 1.4508206 1.6309222 -2.235188 -3.5780358 -1.5272417 -7.310511 -0.8115125 -1.0842367 3.5775943 -4.355347 1.5260875 4.093952 4.1284738 0.5934623 5.250288 5.961266 1.5833805 2.088819 -4.2169075 -3.125155 -3.8483243 -2.4573536 -1.2355075 -3.3426666 -0.6123073 4.9244456 0.82683325 -0.44337094 2.7027948 2.815154 -0.4636119 4.449574 2.7699053 0.036598638 -2.444649 -0.5238781 -2.4026601 -2.2569327 -2.4632149 6.0628 7.7505474 6.184946 -1.6236784 -4.581348 -1.8644371 1.7010585 1.3082379 -1.6122956 -1.9035852 0.55881655 9.1007595 -1.9416301 -0.47598398 0.262569 1.721277 0.7034066 0.14876127 4.0195427 0.9927959 1.649539 -1.1469352 1.550659 4.7092643 -3.9688587 -7.0011578 -2.4496014 -1.3600848 1.9708879 0.25223202 -1.1919374 1.3742847 1.9512511 -2.650248 -0.9771335 -4.171003 -1.5110348 2.7844396 -1.4778616 0.8482651 1.4272554 1.8254709 4.8022256 5.621093 -2.2639904 -3.7730541 -1.5391448 4.0291004 -5.554538 5.8004346 3.150329 -2.3631332 2.3649797 4.9964147 -2.1737766 -8.716158 5.394338 8.184263 3.123586 1.0044496 -1.0877135 7.3350635 4.4738145 -2.3125288 -1.9122643 -3.542803 2.4960246 6.385941 -9.348024 -3.5464308 4.5310144 -4.8756423 -0.53778416 3.5713964 -0.19597971 -10.27061 1.5616508 -1.7054737 1.2323545 7.6460176 2.1115727 1.2744501 -3.479163 -5.5467496 1.0942599 -3.253213 -3.5911665 6.3334002 -4.9205236 9.254833 6.525462 -4.9537315 -0.4197629 0.5301891 4.1769295 4.5448613 -2.2256618 0.26350474 -1.5438317 5.523921 0.7895517 -4.106903 -2.6622322 2.922033 -0.08793681 -5.2010717 -2.5769713 4.0847335 -0.8516308 -6.0401196 4.1510816 0.9301934 2.7251196 3.0571182 4.6875224 0.17352255 0.095626 -4.6887403 -1.2504451 2.38497 -3.1769724 0.118186295 -0.99217665 0.10191112 -5.5894985 3.0141945 2.7027266 -0.12589112 -1.9472464 -0.37971357 -0.4099545 2.8298655 1.2081409 -5.270116 4.290046 2.7469096 -2.1141503 3.5025935 -1.1177448 -2.4758446 0.45361447 1.3187209 -0.2520354 2.1373293 -2.031795 -4.3436604 2.6031263 -6.7969255 -0.14950854 3.636307 -5.79669 0.9221813 -2.326207 4.563861 4.538016 -0.5065521 -1.5966458 0.0139085725 0.92965573 2.45792 -0.9699309 -1.6294746 1.7763081 -0.50021183 -4.621093 -1.0604323 0.8087512 1.4368479 -0.6890415 4.5441437 1.2961164 -2.5386386 1.2999238 0.5655983 2.2948372 2.3824437 -1.3000616 -2.657708 -3.5531557 3.9720678 -3.3191981 1.851813 -4.629533 0.9817302 -4.7281356 -1.0897926 1.1558726 -1.3341318 0.65383375 -0.44267702 0.5099698 2.7284284 0.86732394 3.1162417 -3.995043 3.2314174 8.108513 5.359846 -0.4045393 2.2353532 3.060828 1.072807 -1.6615365 -8.458239 -2.8506193 -4.951357 2.8877466 4.2502985 -0.39414155 3.3981528 -0.754046 2.8648615 -0.7862225 3.9641535 3.14247 3.9147873 -3.6672516 3.7669687 -3.6865923 2.8990865 2.6679347 1.6498051 3.5424185	1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-) is a phenolate anion resulting from the removal of a proton from one of the hydroxy groups of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one (DIF-1). The major structure at pH 7.3. It is a conjugate base of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one.
135563672	0.92597723 2.6843657 1.6348358 -4.073631 -0.72141993 -3.8421159 -1.1483641 2.784408 -2.506859 1.3622447 3.2696023 -3.1927505 0.6307309 -2.4791963 -1.3926637 -2.8895855 -0.8518517 0.5411613 -4.2362223 0.97368705 -4.345628 -4.4313035 -0.9729113 -4.9377193 -1.0550205 2.5006795 2.1794062 2.0266037 -2.3703825 -4.5499635 -0.46706694 -4.184481 -0.19946903 3.6118038 2.300203 2.7119775 -1.1837115 4.6269875 -0.054891277 5.5229907 -2.0747359 -2.4446964 0.0053936522 -0.6620023 -4.3298798 0.8490093 -0.45158723 1.5060747 -1.6432942 3.2358055 4.141099 1.69907 2.3700557 3.267777 2.9384775 -0.95346004 2.3804579 -0.14934112 -0.5126435 -1.0952225 0.37015742 -3.2440171 2.178591 3.3052387 0.019301396 1.5634053 1.9460659 -0.35624093 1.2578629 -0.19611251 0.76387155 1.5020319 -3.8598387 0.2728601 -2.7444065 -0.7018431 -1.8195522 0.22866318 -0.070325345 1.8092997 -3.568118 -3.242729 -1.092704 2.645423 2.0407374 -1.5195166 -0.0011083223 2.9229193 3.179775 -0.38799334 0.32410765 2.0138974 -0.10013752 1.8562866 -0.4118957 1.2161291 1.5267445 -0.33900362 -0.39204606 1.2491199 2.135693 0.9080616 -2.7014987 -1.8843437 -2.168786 -0.10491256 -0.83953303 -0.36048287 0.032493245 3.4528055 -2.775959 -0.7336488 -3.4587147 0.13949639 1.2632064 -0.30306014 0.120339185 1.7929078 2.2507212 2.9217467 3.9081805 -0.35355154 -2.610624 -1.3313841 1.8120539 -4.222326 4.5448008 5.510512 0.47855318 2.5063398 4.9726644 -0.7177243 -3.3778536 3.278919 3.4984727 -0.5372986 0.5417565 -0.22505096 7.2847743 0.1769661 -1.2185122 -0.32987505 0.18214466 3.7272387 5.358679 -6.13387 -1.0150775 3.561475 -2.1298513 0.9259801 0.62448597 0.16959494 -3.9165528 0.57901824 -0.9711475 0.19499826 4.1331344 2.791294 5.4041066 -1.5024892 -6.0639186 1.0263722 -2.062813 -3.8749695 2.6316504 -2.9611585 4.4749255 2.951233 -3.7081301 2.17509 0.70729196 4.2776446 0.28241953 0.8177454 -0.69678754 -0.8310146 6.044759 4.4221 -3.9567738 -6.5174813 2.4082696 0.076304965 -3.3590322 2.5549705 2.7040641 0.98203325 -1.9791934 1.0560939 1.7227656 3.5910676 3.044746 5.638281 0.33084053 -0.9012923 -1.6684817 0.47858095 1.8332783 2.8327882 1.033076 -0.8606194 -3.387525 -0.93241143 1.7779223 3.2414932 -0.9246764 -2.0125878 1.6637118 1.5797657 1.3153901 2.0613623 -0.64473313 -0.81076694 1.3837674 -1.8422412 1.9367472 1.0026197 -4.6527076 -2.085921 2.5081353 -0.0012002103 -0.33999774 2.7960525 -2.910511 2.4766843 -6.7573824 0.4394046 -1.1546957 1.2889776 -3.7614846 1.9017382 0.054501683 1.1661816 -3.6408377 -2.2721756 1.6256328 0.386763 4.0468106 -0.56578594 -1.566759 0.33633864 1.641868 -0.025486864 0.44631428 -1.0508707 2.600314 -0.9834579 0.5863629 0.12818685 -2.3275113 2.2394834 4.353245 1.220633 -0.950711 1.8936874 -0.6656375 -1.1424758 4.2494698 -2.075684 -0.7831428 -2.039502 1.8918297 -3.1806567 -0.64760184 -0.9451955 1.4107205 0.85114646 0.6811235 -0.6669274 4.740697 -2.2418022 -0.90280694 -0.43803525 2.3498414 3.0024972 2.5457518 2.0314808 -0.5034257 -1.0470272 0.25652733 -0.9302776 -2.5227084 0.36356905 -0.6569765 -0.08672308 4.7362013 0.8058607 0.9618516 -0.38479072 2.79805 0.7722771 6.8424034 0.12572762 3.8455172 -2.2772102 0.0069332123 -4.5634527 0.4501609 0.09551589 3.403727 1.95023	N-hexanoyl-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.
135398664	-2.3869238 10.585783 -3.4737613 -6.1040964 4.3674912 -8.899183 -12.327082 6.811492 -7.110583 4.688156 8.044968 -10.968685 2.5607698 14.704875 6.4069543 -5.266416 2.9880502 2.8266358 -12.792289 5.610215 -7.1654463 -0.4483257 -1.958031 -10.9254675 0.5578841 -1.5793703 -1.8528968 9.064542 -3.9027808 -5.0852175 -2.002553 0.47417393 4.250995 2.7642844 -0.61410874 5.3205047 5.983206 2.558295 0.9387692 -2.2281733 -3.201444 2.3933983 3.248996 -4.978393 -6.5938444 -4.747612 11.958902 -5.178849 -0.11644687 5.2800236 9.292138 1.1760976 4.187698 5.6069007 -4.760025 -2.5272539 -6.013582 -9.737909 -8.429515 0.3910243 -2.9245007 -1.3639066 -0.17784245 2.6508644 -0.82521904 2.408701 -4.6936975 -0.24469525 -3.3398857 6.3909683 -0.37305787 2.4826753 -4.1474857 1.2527549 -3.3917549 -1.3104686 -5.825552 10.885546 8.388657 9.673043 4.495754 -6.1261983 4.6406136 0.10712604 -5.683385 -0.74814606 4.6703024 -3.4706573 10.855413 -5.822499 -2.5939538 -11.575403 0.41625717 -1.2564917 1.8943385 1.1288122 -1.5654038 0.15889896 -9.913874 1.1670109 -4.5860476 -5.888224 -9.073494 -4.1807556 7.1402516 1.9921273 3.0590792 -5.1470428 2.686905 1.600287 -4.8327484 -5.8719397 -8.164821 -5.525478 10.612414 -7.9999895 7.7876096 1.2286098 2.4782784 10.436052 4.1582017 -1.5066693 -11.683676 -1.9354444 14.068323 -9.374139 8.220587 8.764703 1.6748754 1.4539132 9.40458 0.33454427 -10.995251 1.4676753 11.244653 5.0484533 -3.6148496 -9.222466 2.8862724 7.161696 -4.200245 -0.25641733 0.46520713 8.540465 15.723713 -8.523651 -2.413699 2.758486 -12.56164 3.815906 17.459332 -8.487644 -20.537653 2.3212368 -6.221695 0.009241008 5.3055854 1.7504449 2.2607555 -12.951597 -0.76446724 -1.6155397 -7.799008 -4.749338 9.320351 -4.606894 17.651731 3.5974 -0.70624584 -4.711093 -1.0602473 -4.769667 12.342619 -2.85957 6.353203 -5.95074 5.979812 -2.8508112 -8.758149 0.5883423 12.628256 -2.1900947 -6.5715113 -4.101986 8.737562 -0.68546027 -9.457146 4.856194 -3.0801249 0.056915022 13.681507 -4.3548527 -3.2544496 -4.399257 -9.450013 -2.658275 1.23792 -1.3255882 -0.7077334 -1.9794545 3.149805 -16.22904 1.7103635 3.4502747 0.57590026 2.4818027 0.7929456 -3.8212092 12.165416 4.9005313 -1.5080156 13.538979 5.5644 5.4650373 7.146765 4.1910605 -3.59303 6.22829 -2.4567099 -6.523386 3.263652 -19.54166 -9.379965 -4.57498 -12.981469 0.9829728 12.350884 -7.8052745 2.06775 -6.3132405 0.41480246 12.775961 4.192051 -4.260693 -4.3021183 0.6055223 -2.8150687 1.5321062 4.279208 0.14744373 0.9980049 -10.715323 -6.883787 -0.35013032 -0.10599736 -4.235927 5.311145 -0.21097106 -6.0394125 4.94575 2.9268982 10.0436535 6.829008 -1.4615079 -6.4979644 0.22197437 6.093186 -9.833711 0.08853214 -11.493033 -1.3399543 -4.928815 -11.30891 6.640246 -11.003965 -1.6564045 -4.999297 2.3021472 0.29013795 9.207508 3.3326437 -0.9876808 2.7331913 12.938535 16.57596 -7.312204 6.9850416 7.431115 0.32079524 -1.137811 -8.877158 -13.10125 -6.8933415 10.1054945 6.2779894 -4.2137494 8.537372 -1.7647295 7.2207074 -2.3491242 1.318456 2.150645 9.626701 -3.8407383 3.8463604 -5.1775403 3.7503147 1.4147348 -0.50068706 4.6652985	Renilla luciferin is a member of phenols and an imidazopyrazine. It has a role as a luciferin. It derives from a hydride of an imidazo[1,2-a]pyrazine.
4044	-0.38371122 5.714062 -3.6748037 -3.987938 0.5089423 -3.9155815 -4.8421702 4.2540326 -2.3508556 0.7644998 3.9914637 -4.3956537 1.3713402 6.6909595 3.4777224 -2.6253302 3.8632605 -0.5283143 -7.066396 4.2023563 -3.2763147 -3.0697687 0.3869625 -5.4515567 0.96684414 -1.4367017 0.4245941 5.3298697 -1.8968152 -5.2513313 -0.7036105 -0.7731547 2.8114905 4.1128426 0.15051644 6.9261804 2.516054 3.4763575 -0.30270657 1.1601949 -2.5425446 3.3195007 3.0748496 -4.821311 -2.1917522 -1.1180216 6.4285274 -2.5324113 -0.8218152 3.8737328 6.086004 -0.23124531 2.3052406 3.706025 -1.455043 -1.6695487 -1.1185151 -4.2185984 -3.7424035 0.27454373 1.128861 0.15282613 -0.31054676 0.8754397 -3.2941778 3.4073808 -1.0881556 2.7147715 -1.8123907 1.1630888 1.4775099 2.097286 -3.1378582 -0.6652209 -2.1512382 -0.44332126 -3.7030904 3.5808191 6.1415067 6.6263065 1.5910072 -3.0086184 1.9504734 1.9513483 -1.8758003 -2.4472742 -0.36386856 -2.539574 4.670246 -1.8187555 -2.4555058 -4.177695 0.12468268 2.2480006 0.77255 1.8373815 1.1124216 -5.8986247e-05 -6.298602 0.75699437 -2.852204 -4.8270364 -4.8029094 -1.7788279 2.7271438 0.12800308 -0.23029608 -4.947913 1.5946544 0.5357202 -2.8214939 -2.3741202 -3.5786552 -2.9472802 3.9172213 -4.0766125 4.2351665 2.83687 0.00025631487 5.375429 1.70134 -0.81923 -3.6024723 -2.4779685 6.842652 -5.5292015 5.319992 2.3068516 -0.632056 1.2411478 5.292906 1.3614765 -6.8778715 2.3244145 4.6114135 2.5009327 -2.633889 -4.74642 2.7153513 6.54111 -1.3665837 -1.8937836 -2.97508 2.5348873 8.275931 -6.8826027 -2.068574 2.3234696 -5.0318737 1.3750464 6.7084966 -4.8936186 -10.149157 2.2363338 -0.33744913 -1.4665748 3.0851068 -0.23339997 0.5458088 -7.033171 -1.8942661 -1.5048444 -4.6727734 -1.5267519 4.6180267 -2.5094373 7.1276093 4.59178 -3.6670086 -3.2225626 -0.7480931 -1.7761292 6.4841986 -0.8504938 2.6935823 -3.149731 4.330102 1.8425086 -4.1756043 -0.28302467 7.359799 -0.5623183 -3.8647425 -0.08412212 2.2107236 1.1694081 -6.5644927 2.2845044 -1.4316078 0.4409049 5.823825 -1.8893219 -0.5932558 -2.2730336 -4.6065316 -2.851392 1.3059506 -1.5854688 -0.02186971 -1.2396362 -1.0546336 -7.074858 0.7422245 3.4498634 -1.1679757 1.645562 1.3952482 -2.5284503 6.6492124 3.6538603 -1.9502767 7.358778 1.4174448 2.1495433 4.568696 -0.11437935 -2.7129786 2.3997455 0.31869245 -3.471374 1.1680403 -4.7201233 -7.8170624 -1.5835003 -6.306163 0.7366175 6.395603 -1.5759577 1.4686413 -3.4485977 1.3152035 9.563823 0.7332861 -3.253934 -1.7966602 -0.03585279 -2.2241347 0.1858086 0.86105794 -0.13744125 0.6533013 -3.6130536 -3.1004658 0.40965933 -1.7380444 -3.5257943 3.6420317 0.48354864 -5.009728 2.3612854 1.2338314 4.947472 4.489966 -1.9138756 -4.3669395 -0.14030427 4.496292 -2.9415882 1.5550231 -5.866317 -1.1746837 -2.1614718 -4.490417 2.6368577 -6.211371 -0.41547287 -0.3343554 1.2104565 -0.25080043 3.4794304 2.643172 -0.44460773 3.1109405 6.5446014 7.006776 -6.14267 2.678229 5.1608157 0.90383106 -0.114753425 -6.704121 -5.445426 -3.1313267 6.1139956 3.0626452 -2.4496362 3.6072216 -0.07408438 3.483283 -1.7921036 2.4337971 0.15993595 5.1833215 -3.410091 0.79425216 -4.852363 1.5205861 1.7546877 -0.7490541 3.5321648	Mefenamic acid is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an antirheumatic drug, a non-steroidal anti-inflammatory drug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an environmental contaminant and a xenobiotic. It is an aminobenzoic acid and a secondary amino compound.
447213	-1.046434 3.609696 0.15555862 -2.9853244 0.80700636 -4.3235903 -3.4837496 1.3071158 -3.5656533 1.855092 2.8495333 -3.4442878 -0.27706087 1.8443978 0.7411553 -1.5522022 0.11107324 -0.19499062 -5.18388 2.8329055 -3.2768648 -0.9439551 -1.6084002 -3.2187696 0.34483716 0.39080128 -0.37495023 2.4207435 -0.86872435 -2.7090373 -0.65640116 -1.6146002 0.26658526 0.38042003 0.75744903 1.7976861 0.4813251 1.9071358 -0.08804867 1.0746061 -2.1335855 -0.0037378892 1.2296878 -1.6097261 -3.244431 -1.3552014 1.9764496 0.008099403 -1.4325831 2.756635 2.9052377 1.022098 0.7063731 0.9537753 -1.0362619 -1.3016382 0.08390776 -1.7540135 -2.7172673 -1.0629206 -1.0594043 -1.0791433 2.0442412 2.3970628 -0.92377216 2.2207313 -0.11717354 -0.05934268 -1.2273142 1.4106742 -0.9075999 2.7723103 -1.8117211 0.41983485 -1.2675313 -0.19064038 -0.66225266 2.791466 0.62876546 3.3077183 -0.6329846 -1.0592463 0.72290677 0.848035 -0.25915998 -0.71923834 2.9723468 -0.41278064 4.14276 -0.24683475 -0.22598156 -2.902623 -0.93046093 0.27394986 0.31459594 0.78045774 -1.0130677 0.92234117 -3.7612505 0.17939168 0.3318572 0.30384856 -1.981949 -2.054515 1.1905949 -0.08088799 0.80791056 -0.53241235 0.92848945 0.23164204 -1.0477413 -3.1694615 -3.1390357 -1.3076582 3.016168 -2.27207 2.3161194 1.474462 0.7388921 2.719444 0.4967689 0.12646557 -3.9450634 0.5618668 3.133327 -3.3795354 1.7864264 4.049421 0.8076911 -0.6767564 4.418907 0.60783887 -2.9207113 2.0300803 3.1269906 0.6684317 -1.9851524 -2.2529895 2.5333188 0.54712236 -1.5969359 0.35123855 1.1165962 2.7627394 6.707362 -4.5994806 -0.49982238 2.0293388 -3.8576665 1.7854853 5.2668495 -2.6828885 -5.6129665 1.2049748 -1.4255152 0.92959934 2.3884244 1.4260542 2.0679493 -3.4072084 -1.5338992 -0.6945253 -2.2026188 -2.5450642 2.6696382 -1.5119914 6.6055503 1.2017239 -0.8112347 -0.59691054 -0.7880283 0.3119102 2.9947402 -0.43501997 0.7863225 -2.4811754 5.1209 1.0408347 -5.2569423 -3.6471858 3.9596794 -0.5051523 -3.1743393 -0.3499397 3.50309 1.523212 -2.147313 1.0111741 0.18600252 0.9363385 4.3140216 0.5667367 -0.659499 -2.3072972 -2.6785038 0.11700283 1.272515 1.4970039 0.21639472 -0.9418058 -0.30380437 -4.7248015 1.2609956 1.4293919 1.5585828 -0.46014816 0.40000248 -0.83384 2.7106354 1.8194876 0.10337415 3.127406 0.36713248 0.60511833 1.128835 1.1945777 -2.9505546 1.688193 1.294521 -2.1361296 0.46660396 -3.2295434 -2.3033543 0.32444328 -5.4092436 0.58256936 1.4067951 -0.48726374 -1.176394 0.018334784 0.5415275 4.3410373 0.036950715 -1.2937546 -0.5245682 0.15053199 0.14293255 0.043811876 -0.03197956 -0.2551059 -0.06557341 -1.9748429 -0.34138528 -0.28587124 0.86392826 -1.499773 -0.060825314 -1.0561714 -2.6208353 1.8544499 1.3751136 3.5227423 0.9180494 -0.4076227 -1.3432308 -0.3226101 2.5579586 -3.2496467 -0.0039942414 -1.8290205 -1.1462802 -1.9770046 -1.6841704 1.1483562 -0.80845726 -0.93824023 0.32462794 0.90454936 1.5212779 1.326998 -0.23497571 -0.34988564 0.34986815 2.5448313 6.007453 -0.911322 1.3136705 1.5070508 -0.29690355 -0.57201463 -2.8765593 -3.889849 -2.554531 2.9734309 3.5432854 -1.583566 2.5519993 0.45748973 2.8562 -0.61573803 2.599547 0.18880777 3.1349325 -1.8468181 0.6398744 -3.433254 0.47545338 0.6734859 0.24921569 2.5479703	L-phenylalaninol is an amino alcohol resulting from the formal reduction of the carboxy group of L-phenylalanine to the corresponding alcohol. It is a member of amphetamines, an amino alcohol, a primary amino compound and a primary alcohol.
70678762	2.0806897 4.2084374 -3.3615642 -0.10133075 -7.7508454 -3.4712245 -4.858394 -0.3018222 1.9982898 7.3444653 5.6931195 -5.8181744 -2.5117073 7.7652497 1.6988112 -0.8120979 10.3068905 -0.8345097 -9.121952 4.3517637 -4.820898 -8.485002 -8.77455 0.14464691 -6.2468333 1.120921 0.11599606 12.441794 -0.5060765 -7.042563 1.5313984 -2.1988337 0.121935785 6.803576 9.920465 -1.7760046 -0.023192406 3.0825415 -3.024293 -0.59633535 -5.50092 4.335146 10.313899 -3.9728372 -2.0520413 -3.6457849 2.1535466 -2.7680664 -2.7614384 2.9938507 8.158622 -4.4187984 4.03886 0.12840837 1.2456648 7.648242 -2.3364527 3.5160687 -2.0763755 -0.60938066 7.107955 -5.3322887 -4.0000763 10.792787 -4.1889653 -0.93555987 4.511143 6.181548 2.8062334 -1.3339765 -5.0865884 1.7984827 -7.115851 -1.5448295 3.831275 -3.8494787 -0.99406993 11.970282 4.118618 7.398201 -4.3832717 -3.1012034 0.9275739 8.267863 3.7373407 -7.606669 3.0557446 -4.465335 12.432503 -5.6987333 2.339602 -1.8580071 -2.5520203 2.3596008 -4.8849792 6.047693 -0.15592378 1.4278514 -4.809053 -2.8606684 1.464509 -9.087732 -8.088417 0.5511707 7.579791 3.592443 -2.5806072 -6.954127 -5.595385 6.6323495 -4.4393673 2.1820283 0.5044349 -0.92396283 8.543468 -3.4197178 -0.30159527 -1.4503002 6.4302735 6.6260858 -0.17589283 0.99572706 -5.581564 -1.7863557 7.5328174 -10.548293 11.648128 3.3549056 -2.368661 7.885217 4.095019 1.7622387 -11.50283 5.893624 12.247499 3.2925825 4.8287773 2.2708535 6.538149 8.024628 -1.6640109 -1.3993969 -0.09609085 4.943305 4.989874 -4.435362 -7.004481 7.1097035 -3.15925 -1.8894256 -0.95624083 -2.3905566 -9.214825 2.702623 1.2855738 -1.8620796 6.372005 2.755299 4.637597 -5.276504 -5.618069 1.1174378 -7.612224 -2.9398537 -5.640173 -4.9806285 14.536572 6.087578 -8.935406 -4.4195323 -0.6326192 4.316003 3.912251 -0.03098762 -1.7548463 -3.0624444 -0.44545123 6.085335 -2.0764341 3.4814336 -2.2859657 2.5374935 -8.604784 -1.4797533 4.5802 -1.6303939 -6.355937 5.1306214 1.2274688 1.492102 6.736649 4.073781 4.4937687 -2.9606135 1.5851566 0.98614454 7.9351597 -0.696711 2.228752 4.998494 2.26557 -2.3752162 3.4263923 10.246146 3.551562 4.277177 5.535387 -3.649845 1.425357 5.934095 2.9091704 -0.9184756 -1.8434993 -4.954636 4.899662 0.8582377 -0.33793193 -2.1293237 -1.031065 2.7549021 6.0378947 -8.116786 -4.0433006 -1.8700546 -3.8106813 -6.8337545 -2.0189538 -1.5463036 -0.4438939 3.8263679 0.6076219 1.7792163 4.0883627 -1.4336215 0.76635534 2.7464345 1.5580105 0.770807 -2.7754648 -7.998883 -4.1371417 -4.992246 -8.731687 2.1336884 -5.3333144 -3.9417639 0.7270331 3.6616623 -7.3976803 -6.8176794 6.333886 2.9410377 0.64280224 3.258337 -0.41087934 7.5489364 4.4143643 -4.7190104 1.3077562 -1.8482146 -7.374042 0.11753672 -5.7045393 0.57548434 -5.2954865 -4.496888 0.92326224 -2.6153507 5.475841 0.8019075 1.5866798 -2.7780347 -2.8747246 7.2373586 7.3369446 -3.7745638 -2.6019852 2.3009462 -4.1314626 -4.981834 -12.048051 -2.699766 -3.040005 4.29713 2.5489306 -6.135007 -9.951686 1.0289257 7.3858376 4.2350135 2.6725786 -3.6625485 12.104064 0.8352141 -2.1535146 -11.04141 4.1555405 -4.0041695 -0.740579 6.708414	UCS1025 A is an organic heterotricyclic compound that incorporates a lactam and a gamma-lactone as part of the cyclic system which in turn is attached to a (2,4a,8a-trimethyl-octahydronaphthalen-1-yl)carbonyl group at position 7. It is isolated from Acremonium sp. KY4917 and exhibits antibacterial activity. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a gamma-lactone, a lactam, a tertiary alcohol, a ketone, an organic heterotricyclic compound and a member of octahydronaphthalenes.
86583476	1.6038572 8.678103 4.6018705 -6.3475785 1.3866029 -13.742426 -3.7021823 3.27903 -0.6400532 4.822707 6.659722 -9.048702 -3.1382015 2.1664088 1.4662191 -3.3221354 0.4496615 1.5222077 -19.651295 4.6187696 -7.7476783 -9.481615 -5.0366707 -12.47953 -7.261277 8.070507 1.9670196 9.581862 -3.7555592 -6.8510246 2.518749 -5.6225905 -0.6451912 8.418509 15.120881 5.408241 -5.512166 13.830284 -1.3597533 4.6784143 -6.569834 -8.399941 -2.0323904 -0.8845064 -8.728816 1.2794218 -1.7803999 5.675089 -1.5044658 14.706122 9.606248 2.4511886 9.2879095 3.6317017 9.45721 -5.554317 0.13696384 3.7254786 -0.8991275 -4.3924565 -0.17630011 -12.720204 1.7097045 12.655491 2.4981322 -0.20725888 1.6767405 -0.07011461 1.868385 -6.859058 0.89682627 1.3101586 -6.942947 5.838739 -1.8222739 -0.56823564 -8.315698 10.450563 0.066716716 3.3482366 -8.803369 -3.7222686 -0.07762486 7.917041 3.5325136 -2.1401608 7.500634 3.2649138 13.0689535 -6.145475 2.3858008 3.1572702 4.6476874 -1.8087715 -0.4056701 -1.5607642 3.437834 2.4260688 3.042296 4.3085294 8.880626 3.7276895 -9.663975 -1.4816197 -1.692073 5.689468 0.6111634 3.9204764 3.6004663 7.7766347 -7.04621 4.6519794 -5.1786127 -3.1458435 8.255122 -4.6274967 -6.065236 5.785315 10.690977 10.906249 14.909056 4.741589 -10.388515 -1.0190876 6.2457695 -21.22584 12.470339 13.414045 -6.0447073 7.9441795 8.91995 -3.5227282 -7.5383115 8.230146 14.891552 -1.1769243 5.948191 0.15250476 16.963577 4.707705 -8.703057 1.2550557 3.9886498 6.4918904 18.520872 -15.391155 -6.9073515 15.358976 -12.048494 1.7869133 6.3083735 1.5853975 -10.9101515 4.1792994 -3.7041047 5.722902 11.09648 13.167485 19.571157 -2.6361175 -14.739023 3.9923537 -6.382185 -7.257191 9.626649 0.37089524 16.53465 9.4772625 -6.9236155 6.8873215 5.552376 13.53775 1.5860971 -2.3476036 -3.7182198 0.7201464 17.263792 8.710793 -10.541119 -11.990944 -4.2233253 3.0123107 -9.335332 0.8849556 6.9285455 1.9016593 0.115219794 -4.1327863 6.4836693 7.0937195 5.073506 14.004207 -1.789803 1.015235 0.13643235 5.954105 1.4945204 5.6139865 6.0435085 2.2168348 -3.087693 0.30017442 5.0509944 6.9930673 5.1203322 -6.2742496 -1.6065612 -1.2761389 0.7882916 2.8919494 -1.6395024 -1.7084175 0.7608075 -9.196595 -2.9356966 2.974801 -5.024068 -1.120483 9.501509 -6.9966545 -3.6901965 4.492968 -2.6968005 7.5044203 -16.289593 -2.167872 -10.027646 0.31281686 -3.3990424 9.311717 0.48293847 3.0812016 -1.8046062 -2.4900746 1.4895391 -1.9461943 13.64794 -0.117766306 -10.40182 -3.179531 -2.9119515 -4.2186065 2.5859864 -4.097561 7.8581095 5.2184916 -0.63804895 -5.021959 -5.082408 7.288436 6.4296737 1.3976374 -2.6910155 5.849 5.829906 0.096759796 5.5236444 -12.5822525 -8.735532 -1.0045911 -0.711757 -6.3599186 0.52769566 -4.330023 5.967753 -1.2765522 6.7529526 -3.2246444 11.35463 -3.3789446 -3.8859165 -2.6869378 -1.1410404 1.3322444 8.521436 17.043604 -2.377574 -5.000374 9.263202 -1.0143172 -2.987018 -1.0746543 -2.5953772 -0.5700693 13.343462 0.68735135 -3.2139738 -2.3602626 11.360697 7.586741 7.820781 0.5590854 12.967322 -2.986285 4.6868787 -11.146273 2.1188588 -1.5528821 6.695048 4.8049326	Beta-D-glucosylsphingosine(1+) is a D-glucosylsphingosine(1+) obtained by protonation of the amino group of any beta-D-glucosylsphingosine; major species at pH 7.3. It is a conjugate acid of a beta-D-glucosylsphingosine.
72193723	8.442052 20.966684 6.9177585 -10.250516 6.0527124 -26.682396 -4.218148 17.992542 4.356242 14.021471 17.11412 -15.7921915 -2.95903 5.618829 4.287818 -12.703547 3.9600053 -0.31111494 -32.519096 12.413265 -24.468391 -20.709225 -19.241379 -19.852762 -17.400494 9.686294 5.724482 18.867058 -9.514053 -17.38305 -2.1995246 -5.5006175 1.7688717 17.622192 20.108242 9.669694 2.959284 22.633144 -1.4145919 9.05353 -15.622791 -2.310374 -3.452621 -7.9519725 -20.450384 1.8924026 7.37865 0.5513263 -5.099951 9.487248 24.823696 0.04935988 15.475186 12.143635 20.455832 -6.6974797 4.9052105 -2.4313235 -9.539183 -12.426733 6.362706 -14.906108 10.111855 14.948802 -1.9741641 -0.5740647 9.035531 0.8140713 6.284787 1.3062407 1.4892039 8.7690935 -21.18048 8.143802 -4.452162 1.9432402 -18.995811 7.527266 6.1697726 6.9966826 -11.119114 -13.470964 -1.8872234 8.010801 3.9296644 -3.9473872 13.449694 11.434696 17.570562 -8.227182 -4.517312 1.4060069 6.2015004 3.3912046 -8.327525 1.2555696 15.076007 -2.313098 5.569316 4.5377765 11.674664 9.249281 -12.406444 -3.7177434 -5.5489907 -2.843041 -0.22507475 -1.9062673 8.491281 23.601418 -20.036417 -4.2562246 -14.551444 -1.8740753 16.37345 -0.26382422 -2.1060414 0.48894432 15.277042 14.757679 22.47838 -2.668832 -27.398172 -1.5952004 11.30889 -25.50096 30.18377 19.459984 -2.4443922 20.790762 16.27934 -1.792656 -18.588903 18.933632 25.758127 0.82204807 8.516267 -0.21165827 31.435871 13.621016 -2.5796518 -6.6715674 3.8030825 19.330816 30.294434 -26.39362 -4.388313 28.426876 -22.895342 3.6051874 15.679827 1.6429925 -25.172916 1.3640475 -6.1717052 5.7023373 20.944038 22.893915 25.527426 -10.061108 -17.301308 3.798903 -20.926464 -13.698658 10.907855 -13.880468 28.93166 13.142283 -19.98256 1.4772121 7.364473 14.518531 11.280563 -7.0634136 1.0995944 -7.4309597 27.044659 12.160151 -1.585821 -11.213799 3.6537104 -0.71134025 -9.366978 -2.1947932 13.188523 1.3317887 -4.8215 -1.5478873 5.81655 3.3141003 16.774601 17.571262 0.94530815 -2.7439828 -9.72605 5.1170025 3.4701571 -1.1620767 -2.2173796 -2.583801 -12.57272 -11.337311 12.464341 19.680716 3.3688498 1.4401337 3.5896952 -2.1019397 14.488512 14.647554 2.079188 2.4543967 0.48044503 1.5365682 -0.6058831 9.583113 -7.668821 5.6945252 15.528499 -0.95071584 -2.8331416 -6.314006 -10.111657 9.14449 -22.293192 -10.785387 -4.4372945 1.311119 -1.9718392 0.085075244 -1.8444457 14.06983 -7.9293346 -8.520324 3.7089586 1.4631816 22.2776 -5.25912 -2.7967505 -4.1726394 8.806307 -0.6331408 -1.1084578 -8.83914 15.91148 -1.1287638 2.980489 -5.7743177 -5.0252676 0.21489245 17.09287 8.384849 5.144723 1.4364811 -3.4297614 7.592746 8.07618 -21.204386 -5.9271493 -5.2703767 0.6027229 -10.912565 -1.1816517 -4.6507635 8.282397 -2.8263853 5.3610573 2.1065035 12.705867 -8.192477 -1.5815043 6.4738064 16.030552 1.5676938 24.138811 7.4812565 -0.80500346 -15.226078 0.5739291 2.0821087 0.2525479 -7.1798453 -9.496433 -0.9407183 16.827425 -8.191997 0.008365363 -7.795805 9.4931965 -4.8694615 20.895136 1.7180517 16.889193 -7.7612405 4.0401874 -20.718512 -2.4429033 9.195681 8.866868 9.790114	(S)-3-hydroxydecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxydecanedioyl-CoA.
126843450	-2.4826038 13.842057 6.4531946 -1.6181428 2.7818525 -34.201675 2.1499045 1.0767217 18.823792 6.520834 -2.159267 -10.080937 -17.186037 11.227166 7.014353 -4.9398427 7.9404726 -11.430404 -41.006367 18.532915 -10.581443 -23.089556 -17.60059 -11.608604 -15.6554985 6.2397213 2.2245302 10.824762 1.0158472 -8.704922 3.1202598 -2.2762156 5.698785 15.799595 29.66437 0.6693202 -9.384335 19.4617 2.8588145 1.7447758 -19.55238 3.3898695 -4.170232 1.7952198 -7.0506516 0.4960145 -2.7282736 11.758559 -2.0135806 35.08744 11.278635 -4.1477532 15.949638 2.0046325 24.131187 -0.0086482465 -5.6608276 13.554184 -5.6694508 -4.7579446 4.5418663 -13.725005 1.7514222 11.599782 -8.531911 -0.6405431 5.663895 7.009069 -1.5288063 -12.015537 1.292381 8.251567 -15.128711 8.62236 -0.17874062 -11.16997 -26.678242 20.988565 -1.8532443 5.806814 -15.123103 -12.712011 -7.5749855 6.3952584 9.091558 -3.2818236 14.440671 6.2050242 14.876521 -7.2973924 -1.3350025 -0.24912493 -1.4954275 3.8406684 -2.7791965 -10.3346815 12.442911 4.4741526 1.6733127 -3.4538343 15.972475 0.018916756 -21.980553 -0.5976721 13.661141 8.630801 0.06334709 2.2836816 3.4143057 8.483607 -12.330872 11.295912 5.9457026 -4.112793 24.231058 -16.23707 -7.1841455 8.521307 17.965517 14.987824 18.200209 6.5642366 -22.106386 -6.267012 9.125495 -35.108776 26.911669 14.441721 -20.619211 13.542734 2.4629736 2.7642834 -17.59136 26.124584 36.696507 8.328749 10.193675 -3.9419577 26.484406 21.43945 -15.748299 0.66016185 7.1355095 7.380028 38.031673 -14.942472 -15.308489 28.808083 -22.786184 5.5105877 17.476097 6.797732 -13.820866 5.1758146 -2.9728055 13.325645 32.153778 17.834166 33.385376 -7.1961994 -31.0868 1.9952958 -14.311801 -2.1114438 11.171651 -4.461763 48.74612 13.447243 -16.6378 0.74927247 13.9109 18.848005 12.983141 -5.6058493 -5.0223255 1.187859 22.833286 19.423885 -8.677611 -5.743164 -16.872974 3.761011 -18.09308 -1.2795588 4.823911 -4.455008 6.0845003 -14.254806 6.246603 -0.42188767 12.627525 11.643894 3.0890489 11.132783 -0.37733817 12.750594 2.706963 3.734584 4.4543476 3.0558796 -0.5880561 -2.3084424 10.399875 23.082186 9.337668 -3.466797 -5.309732 2.0593038 -1.3385295 14.231183 1.8230627 -4.325153 -12.47727 -9.622953 -7.4275055 13.140989 -5.346523 -0.33073878 9.098571 -11.1705265 -5.138773 -3.0188863 -1.1576898 16.068974 -10.656301 -16.931509 -17.330698 4.057917 7.121019 7.785582 0.6381948 5.7656794 3.5901396 2.5624714 -4.2267847 3.2754269 22.06884 -0.5067247 -22.310555 -9.064966 -6.308366 -4.4272695 -0.9521461 -1.981482 14.860124 3.8245237 3.1136801 -11.883446 -4.2037735 -2.2963228 7.1464095 4.5651326 -11.167979 9.791291 12.158802 13.745808 1.3963163 -27.860067 -11.588943 5.4135385 -11.938275 -11.282732 4.7987123 -2.0629723 5.6013637 -8.160889 12.942011 6.1055007 16.021072 -3.1776059 -0.9513102 2.1235979 2.5817637 1.3572073 25.878656 26.027723 -3.0361733 -13.142438 11.407585 9.201777 1.6509873 -7.9348674 2.283805 -2.2031946 18.231329 -14.367601 -9.221681 -6.932909 20.549295 6.438011 8.428872 -8.887329 28.910345 -2.137293 8.410305 -24.44048 -2.2869163 -7.4331994 14.19912 7.3503466	Alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-GlcpO[CH2]5NH2 is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl and alpha-D-glucosyl residues linked sequentially (1->4). It is an alpha-D-glucoside and a tetrasaccharide derivative.
439774	-0.30588984 4.1071086 -2.730482 -0.1436931 -1.9408406 -4.8573303 -2.1085656 1.2101296 2.27579 2.7073665 -0.14496902 -2.4092731 -1.3171428 4.6907535 1.6168218 0.53401405 3.4059017 -0.7514842 -6.741825 3.8067386 -2.30303 -6.450719 -2.8231297 -2.197816 -1.9110351 0.4849557 0.48738843 3.9539006 -0.48002267 -2.5710988 -0.3020315 -1.3469949 2.1400645 3.9771614 3.6694207 2.5123737 -0.32793075 1.7338219 -0.93510437 1.2389479 -2.9809225 2.3617175 2.7826633 -0.5420696 -1.0990112 -0.44799966 1.292341 -0.081792325 -1.7765079 3.8000593 3.2879195 -1.5460458 2.3649156 1.1918193 2.2798464 0.7695367 -1.1417463 0.36290956 -0.28997177 -0.49641117 1.5460954 -2.186008 -1.2718378 1.829464 -2.1692224 0.16222595 1.3142205 3.653617 -0.7332979 -1.6401796 1.6533941 2.3069398 -3.0354652 -0.18538997 0.7997018 -2.4101565 -3.745666 3.9051666 2.2903373 2.4130616 -1.49051 -3.3406215 0.38972133 1.4688085 0.97861695 -1.7581388 0.9720566 -0.21743518 3.8511817 -2.293221 -0.21441662 -0.42249835 0.62380993 1.2683514 -1.4355187 0.5700766 1.7566656 -0.41054666 -2.5229814 -2.247824 0.4735273 -2.278315 -5.2567997 -1.5631721 4.1407647 -0.041644126 -1.2041668 -0.7563555 -0.84210575 1.3515682 -2.6829362 -0.58706635 0.21672887 -0.6791449 3.7190566 -2.3740432 0.21936591 0.8056516 2.816722 2.7078843 2.0660343 -0.8400594 -3.4128747 -2.4932716 2.3320131 -3.4906929 4.739337 3.037416 -3.222616 2.2373712 2.2476625 2.8173137 -4.428663 1.6031646 6.6686935 2.3771522 2.1644995 0.36944598 4.3896036 5.3918777 -0.89977163 -0.29831126 -1.1762153 1.672052 4.125301 -2.4523408 -2.773319 2.746019 -2.7457218 0.88221085 2.5611045 -0.9104544 -5.205015 0.49075985 0.26115137 0.3286618 6.246939 1.2577691 2.7877085 -2.398774 -4.201364 1.1835985 -2.4039168 -0.6380796 -0.112776995 -2.8166292 6.3457127 1.331222 -4.347261 -1.7419492 0.9020569 1.8095851 3.056665 -0.3187158 0.38423902 -0.46327952 2.7034829 3.5604863 -0.121644154 2.2512681 0.2881122 -0.656354 -5.0946736 -0.63215953 0.9051099 -1.5289292 -1.7141931 -0.33987057 0.5305076 0.32635498 2.9004416 1.93793 2.3417132 0.31180343 -1.4154298 1.8873883 2.900468 -0.1293661 0.07243269 0.07464353 -1.3748982 -2.9640288 1.0603489 3.5671914 0.3983567 1.6827366 1.7677962 -1.8498064 2.2133055 2.7560546 1.4418217 2.2872403 -0.23321472 -1.1700692 1.4605894 0.89931256 -2.1186044 -1.0555029 1.2635894 -1.9738882 0.2526979 -0.91404593 -2.2833786 2.6171513 -2.0127015 -2.6854155 -0.96709013 0.8996928 -0.0031271577 -2.0682976 1.5502994 1.9225297 1.5867821 -0.96786886 -0.8133216 0.6650757 2.3789625 -0.47951514 -1.1433043 -2.6809764 -2.1644273 -1.285543 -2.7680557 1.3254448 0.48508674 -2.1254838 1.0617676 0.64633846 -0.68913096 -2.1119857 3.3402658 1.4449022 -2.3487139 1.8000842 0.50673944 1.2295766 3.069703 -2.6892483 0.07688579 0.024576329 -2.3166432 -1.9911634 -2.1046484 0.579526 -2.5493357 -1.2218652 2.7607358 -0.16103505 0.77153504 0.0032751635 0.59889287 1.3248606 0.0992564 3.3358989 3.1011083 0.88175803 0.10571323 -0.3577394 0.5127262 -0.4964077 -2.7717068 -1.2638304 1.1963272 1.116627 2.1303985 -3.8970647 -1.7803186 -0.45859754 2.5148473 1.2492155 0.106451616 -2.2600584 5.3430414 -0.0019324273 -0.60198593 -4.804583 2.8684015 -2.0985048 1.626411 2.8904474	3-dehydroshikimic acid is a 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has a role as a plant metabolite. It is a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a conjugate acid of a 3-dehydroshikimate.
126456484	12.484264 24.501905 8.313354 -12.290103 4.5502877 -27.060528 -8.958171 17.718016 -2.2300863 19.28726 26.769407 -17.162355 3.8009443 7.97299 7.1437483 -14.797264 9.855361 3.9461708 -38.635258 13.504512 -21.3675 -20.294857 -18.282234 -23.16579 -21.011208 11.1145 7.9815664 26.299202 -12.492622 -20.029684 -2.3215935 -6.2045584 -0.5315607 18.362268 28.87035 13.602786 4.333639 24.250298 0.6036442 9.538465 -11.537286 -6.5970435 -4.3344855 -9.020727 -22.111456 4.957788 7.841501 -0.0665032 -6.987538 7.8894887 28.259666 3.1146479 17.58848 14.511898 18.996876 -9.567759 0.7538389 -1.6572299 -7.7162313 -14.808816 6.40232 -16.928194 6.956229 20.59304 -0.5925797 0.6917969 9.375093 1.5216223 9.833891 -5.916349 5.0205326 6.1353216 -23.250114 7.6796794 -3.536474 4.0312405 -22.13573 12.971943 9.347685 8.736494 -11.608067 -10.375789 0.017757189 15.378328 4.028501 -3.1142879 9.279389 7.6656566 22.814774 -13.660642 -1.7650434 2.6447244 12.6234665 1.8769572 -9.990436 -0.09409077 14.397385 -1.9173962 5.598176 6.2876616 12.702307 9.071095 -14.392858 -2.5607371 -8.437431 1.4247245 0.38355914 -2.6930497 11.814956 25.933971 -21.176119 -3.964513 -20.868668 -6.543224 14.175399 1.7484614 -8.557054 5.977621 18.398716 19.96356 29.224195 -3.9737341 -19.919712 -0.23559387 18.23015 -36.757282 34.463757 24.63909 -4.9191537 27.55272 19.89722 -6.0776505 -20.608862 20.407621 29.2759 -1.8643434 10.306278 -0.80265415 34.577614 18.719671 -1.7625682 -5.422286 6.2850175 19.84409 32.10703 -33.955853 -7.598272 32.45905 -26.475374 0.8632815 12.6278305 0.29917955 -28.682993 2.8505 -5.48809 4.4860234 16.30534 25.86518 32.370125 -12.644848 -22.089663 8.459187 -19.673964 -14.62862 16.494394 -11.493402 27.231945 20.480042 -21.273785 2.8790348 6.61072 18.940222 9.799722 -3.7528014 0.24345906 -4.637415 31.663872 11.672934 -3.8012562 -9.749634 3.9392133 0.76314986 -11.661542 -3.7751718 15.932599 2.4263391 -7.302191 -3.865625 4.9819207 4.4232726 15.806399 21.423746 3.515401 -4.9643016 -4.694715 9.283673 8.591002 -1.0726455 1.8192433 0.6588464 -9.26284 -9.459832 12.4918165 16.650434 4.2464137 -0.44881052 4.139897 -6.7478065 16.171452 10.75794 -0.5586733 5.3810363 6.507801 -3.5171623 3.2912018 6.704039 -3.829907 1.1697742 17.695023 -2.7338374 -4.579132 0.820137 -14.272858 9.653837 -27.508337 -5.6617503 -9.097022 -1.3518412 -2.1937582 2.0088806 2.0201275 14.746858 -5.904744 -10.609952 3.4513032 0.6700214 23.911846 -8.805946 -6.933731 -10.111872 4.794372 -1.4043751 -0.17454462 -9.781893 11.983041 3.409829 1.2889445 -5.2712603 -6.5714436 7.9976506 19.80171 8.812298 5.47189 0.85683346 -0.21437977 3.603021 12.710487 -20.655945 -11.113729 -9.672584 2.7869413 -12.895358 -5.9892945 -6.7943616 8.090939 -1.4388262 11.766414 1.3257579 16.028198 -8.396578 -4.303917 4.3332715 15.143756 1.9050994 19.387033 13.875072 -1.180385 -10.95725 5.8783326 -0.38568246 -4.1275706 -0.9854263 -12.726164 1.5699029 18.126957 -2.237243 1.1750791 -10.529437 12.8434305 1.6771532 20.741854 2.8832603 16.257822 -6.173817 6.9723396 -16.55216 -1.0487314 10.8770685 7.404436 9.785917	11-oxo-ETE-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 11-oxo-HETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of an 11-oxo-ETE-CoA.
71297718	-13.744958 35.471054 17.607645 -3.4975252 2.6614888 -98.805084 11.382299 -3.4748106 61.296066 21.978216 -2.5986726 -22.949236 -50.551796 36.21446 27.74691 -12.172111 29.050205 -44.337193 -121.90931 57.61949 -30.495644 -77.22146 -56.41113 -23.362022 -47.351368 11.677981 11.211149 33.148796 9.396638 -29.894543 13.980228 -9.3843775 14.431284 44.73076 88.14229 -1.8688967 -25.68131 52.4183 8.864125 -0.7450922 -56.764256 21.471874 -10.334003 4.7592664 -13.980027 -2.7085013 -5.0020967 34.159267 -4.944492 107.4204 36.704193 -17.546078 51.655457 6.369379 79.330605 2.7124393 -20.854763 51.408375 -20.426638 -9.071221 22.11057 -37.249763 3.5560837 29.918879 -31.284414 -1.5070609 23.189232 21.70784 -1.8967581 -39.953648 1.6395648 22.12634 -54.58745 23.915264 1.0610409 -34.500328 -89.417725 58.28465 -2.4766984 14.255347 -51.6952 -35.406967 -26.29114 15.694906 28.801264 -13.364596 43.987793 11.3896885 40.859554 -18.60115 -7.8837433 -1.3003536 -2.7464225 17.03191 -12.222707 -24.83052 42.43654 13.622125 3.6186526 -20.497347 50.422527 -6.9965463 -68.65009 -2.785976 49.000492 22.75798 -7.4407616 2.7570186 6.6625633 26.80818 -38.316006 32.547073 19.721539 -8.78425 75.602806 -48.7049 -21.23993 27.466484 53.46836 39.27128 47.091175 18.367554 -56.08574 -19.545746 34.861774 -102.460815 84.16083 40.0841 -65.283264 40.315018 -1.5773687 19.51447 -65.08606 85.19592 107.44444 24.178745 26.068369 -18.666649 76.20795 71.13219 -41.668747 -1.7865859 16.749624 21.110025 108.78619 -37.11 -38.59546 82.67931 -64.80712 10.391096 43.326458 22.52091 -46.621574 20.441956 -0.91996574 28.560469 93.35649 50.296577 99.287315 -23.363861 -94.08291 5.3339043 -43.788452 -0.9657446 28.937347 -12.605147 140.96176 40.683823 -57.367107 -2.4224021 42.093803 58.22399 39.82595 -10.644321 -16.855812 2.0937023 63.372334 63.33469 -16.704206 -10.496045 -55.778023 12.03228 -50.653366 1.1365536 4.9355364 -19.329737 14.457036 -40.627674 17.98604 -5.0629697 32.254715 27.122578 13.823572 34.622692 6.2632 35.061363 8.727104 4.0897136 11.578237 12.591023 4.8140864 -7.094665 28.390217 70.64884 27.626398 -4.1461415 -12.59437 3.987493 -3.7132044 40.56552 10.023644 -16.017576 -39.59944 -21.539648 -27.09625 43.701164 -8.073132 0.48512125 21.51573 -30.12114 -11.083564 -5.4662075 -2.7690876 47.089417 -20.732832 -48.858894 -49.671856 16.761414 23.883982 24.484734 0.52620953 13.044527 14.801975 6.930903 -11.949395 8.034374 54.522667 -4.373054 -71.12074 -32.413284 -16.182081 -6.159887 -2.7665162 -12.351657 43.094658 12.742198 9.662695 -36.324894 -13.0028 -13.754417 17.534534 16.396114 -32.79511 30.92011 31.69867 43.41174 0.9873981 -74.77669 -31.47516 21.561863 -38.182556 -30.53145 11.692441 -7.8753285 10.619672 -20.775627 34.280205 28.5612 51.773144 -10.017667 5.9897504 0.2280871 6.5734587 4.3357296 77.52085 68.118614 -8.866874 -34.4827 36.339474 33.76513 1.2555242 -16.203098 12.237356 4.805058 48.498463 -46.033585 -31.435127 -22.227703 61.82119 16.41489 23.652275 -31.658693 88.35787 -9.265517 21.748735 -76.183914 -13.9537 -21.478943 40.69141 18.436901	Alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc is a highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc undecasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino oligosaccharide and a glucosamine oligosaccharide.
440349	-0.8490879 4.0612397 -0.33402956 -5.2025146 -2.4635036 -6.958474 0.52975917 4.4832125 -2.4322753 1.8649096 0.9210551 -5.53077 0.7332953 -3.6087708 -1.5350888 -4.3448577 1.7209853 0.39565763 -6.3850446 3.2972093 -4.0114555 -6.6184263 -2.2641633 -7.573991 -2.004404 2.8982348 3.9229982 3.5881147 -3.9948 -7.121214 -2.4748423 -3.7901013 2.2765388 6.7999535 2.049364 5.254957 -1.0108443 6.392449 1.3779702 9.158515 -3.4165776 0.5694729 0.2712531 -1.0153759 -8.544397 1.5215596 -0.8273833 2.7749977 -3.5176208 4.613723 4.9762506 2.328309 1.9411936 5.3216915 4.876318 0.32676542 1.2890668 0.21295582 1.0599388 -1.7425818 0.6681311 -4.936079 3.5403225 4.7382255 -4.6211 3.1089938 3.779395 1.3587089 2.8100395 0.8883058 3.2065914 5.2005057 -5.7653995 0.7974473 -3.0689466 -3.02235 -4.460991 -0.10114783 0.7723786 3.7093122 -5.5948224 -6.0250254 -1.6796153 4.258089 3.8546166 -3.3524313 -1.8100784 4.6048913 3.7133024 -0.5246448 -0.09630079 2.2521665 1.364517 5.2927666 -0.47626585 0.6914519 2.2520978 -2.7949202 -3.2390811 -0.099924944 2.1816423 0.72077787 -5.1277394 -4.5058484 -2.6187673 -0.6951802 -3.8301268 -0.4304884 0.09386777 5.1221113 -2.7029665 -1.0562965 -5.520559 0.24786815 -0.3977592 -1.287444 2.041875 4.66329 1.2359921 5.561384 2.1751246 0.34628406 -3.5809264 -2.2952309 1.2996517 -4.355686 7.387809 7.842848 -1.8039101 2.5380096 6.4347987 0.43109342 -5.3792396 4.0119543 5.739269 -0.4881063 -0.93672305 0.18043278 13.207435 0.42414194 -1.4666468 -0.31176826 0.3815915 6.5295715 8.206781 -10.568059 -3.2945905 4.506214 -3.581205 2.070055 1.5504744 -1.5273769 -6.1370416 1.2852107 0.029981107 1.3287524 8.534554 4.589686 8.381705 -1.9674811 -11.037774 1.674096 -2.2937787 -4.638093 1.3978144 -5.63997 9.213785 4.8765135 -5.871189 1.7035234 0.43625835 3.8174975 2.7302177 1.3847234 -0.68424 -1.473158 10.406901 7.363595 -6.7824216 -8.188265 5.16161 -3.2895548 -6.7573366 3.8282719 5.10948 3.463159 -4.653809 1.2478228 1.9063537 4.1663685 6.6595197 6.922774 2.6732428 -3.0652673 -2.8278232 1.0618176 4.3743353 4.1630254 1.9826388 -1.9102944 -7.2624416 -1.257084 1.9132724 5.6960187 -2.1286802 -3.5633318 4.0309024 2.293772 3.8752842 4.1558533 1.1727002 1.614811 1.6386633 -3.422595 6.006817 -0.31312418 -7.798599 -3.1384754 6.7095656 -0.12687616 -0.81026685 5.634067 -6.13721 4.8933425 -9.567318 1.4610155 -1.9565537 5.5503383 -4.9683027 3.2251203 0.97519565 1.869268 -6.868457 -3.5942569 1.2203089 1.9453635 5.2009163 -0.43149966 -3.5974944 -0.4845795 1.3090531 0.6557937 -1.5359622 -0.36181024 1.7632316 -5.4868217 -0.036516786 -0.9178804 -4.359881 1.307507 7.627962 1.5934404 -2.5072284 2.5170348 -1.7353832 -0.9352508 7.164004 -2.9390476 -0.38638818 -2.9976718 1.1407628 -7.634637 -0.7461032 -1.2126089 0.14460465 0.88986635 3.0979633 -0.63273644 4.3124843 -5.124887 -3.2157793 1.7907673 4.9415174 5.3431683 4.090233 2.0162504 -3.4012709 -1.7727427 -2.5421631 -1.6333609 -5.547749 2.1371474 2.668066 -1.4562656 4.258286 -0.8148909 0.852869 0.3355776 4.2522173 0.39379406 9.687649 -2.435181 4.4070315 -1.9755112 -0.9020713 -5.439979 2.6260867 -0.7941553 6.8180737 3.755433	L-2-succinylamino-6-oxoheptanedioic acid is a tricarboxylic acid consisting of L-2-amino-6-oxoheptanedioic acid having a succinoyl group attached to the nitrogen. It derives from a pimelic acid. It is a conjugate acid of a L-2-succinylamino-6-oxoheptanedioate(3-).
11870411	-0.03612393 7.607715 -4.2211576 -4.959932 -4.46131 -11.841985 -3.4429207 -0.11809147 3.5059302 4.2983217 8.947593 -9.067001 -3.398099 15.681292 5.869943 -0.109864056 12.26659 0.12140505 -22.184242 9.416856 -2.651977 -12.546904 -3.7886047 -4.5310225 -1.8220719 -0.4584881 -2.1904402 14.100459 -0.568577 -8.595553 2.2340903 -2.9514344 0.26219535 11.324147 11.678928 1.764493 -5.3808513 11.139204 -1.6320794 -5.1497602 -7.1292725 3.2395196 1.4275064 -10.844928 0.36835846 -4.3758545 5.311727 -2.6457195 2.1867485 13.906939 10.198784 -7.1611576 8.365189 4.621848 3.848821 5.460374 -9.913898 -0.2700097 -8.101409 -2.5745237 -1.4015064 -2.7146647 -4.815808 13.62776 -4.5628724 -2.6264863 3.8508663 7.3313365 -2.3286362 4.7854533 0.57810843 0.49738622 -8.788205 1.7192543 -0.70127183 -7.666474 -14.706847 16.018507 11.661597 14.409993 -6.1081405 -5.7768826 -1.6067007 6.952549 1.1563553 -5.4597006 3.817473 -7.3019814 14.772746 -6.517423 -0.8203627 -1.0340804 -3.2688525 0.8947325 -3.3081448 5.468814 3.7590036 2.5775893 0.034644634 -3.093332 6.359095 -12.611321 -15.283248 -1.5763083 11.250135 4.5846095 -2.0823889 -8.55994 -3.6374617 4.8443146 -8.969636 -1.8870864 -1.1873193 -2.5535212 15.823117 -6.226265 2.0302713 -0.10364149 6.549861 8.588803 7.900481 2.527158 -10.839815 -0.9622634 12.888955 -17.678555 14.756513 5.0750093 -7.5795345 7.685983 5.874754 -0.42228988 -18.36362 8.492737 20.14214 8.932454 4.98144 -1.4428774 10.450332 16.136087 -8.3868 -2.4100688 -5.6979723 2.0605054 13.70366 -5.9348006 -7.547058 8.629216 -13.339959 3.4235601 9.696409 -0.86166954 -22.669302 4.859732 -2.9055946 2.2739494 14.351314 5.7894626 3.8059735 -10.993541 -10.78982 2.0103574 -7.7148914 -1.5533296 5.491437 -5.653962 23.01257 11.206061 -11.630848 -5.9289823 3.2022135 9.074035 7.097318 -1.7093996 -2.7407846 -2.9324307 8.4313755 6.6079206 -3.8194554 4.123365 -2.659902 0.1554241 -11.4232025 -4.033901 1.5951104 -7.4843364 -9.488505 5.7297363 2.8287246 0.64006484 3.5922978 5.4368763 1.025147 2.8135943 -5.3378825 -1.2676052 7.458192 -3.3955276 0.53939515 4.8982124 2.9477885 -9.1183 4.952865 10.287712 5.0916114 0.72681546 -0.48027098 -0.56706285 4.916743 5.5492606 -0.52508163 7.183704 -1.535808 -5.181766 2.3863587 4.326453 1.1458851 5.424404 0.30216706 -2.021951 1.6068337 -9.438816 -1.593552 4.461798 -9.551713 -7.5744147 0.13441153 -3.6639295 4.268887 -3.100144 9.325718 8.241493 4.666028 -2.0971212 -3.756616 2.5457134 1.49404 -2.679476 -5.62025 -7.79142 -1.8909308 -7.8758535 -7.304098 0.30337417 -0.2047195 -5.8385887 4.1559114 -1.1385437 -2.7326822 -4.696948 5.5262117 6.114961 0.68931454 4.215888 3.113549 3.151261 5.2801833 -12.261271 2.3713388 -3.1234682 -3.3615577 -6.9412827 -8.937965 -1.821198 -4.2700696 -0.51493585 4.1430364 2.1324384 6.880656 2.482553 4.6601334 -7.0506454 1.7716274 13.45084 14.692051 -0.2513972 3.574214 2.8495355 2.6253326 -3.5683718 -15.357991 -11.870188 -7.32511 9.051292 7.739047 -10.793448 -0.15730062 -3.7149029 13.912733 3.336138 0.25875428 -3.9342284 18.89092 -3.5017292 1.9123814 -14.794569 5.2438016 -2.2898808 6.5339932 11.340232	Aclacinomycin T(1+) is a quaternary ammonium ion resulting from the protonation of the amino group of aclacinomycin T. The major species at pH 7.3. It is a conjugate acid of an aclacinomycin T and an aclacinomycin T zwitterion.
146672896	-2.6231909 5.5252876 2.6330209 -8.103439 -1.784955 -17.345423 0.7966791 2.2261763 2.6795936 2.760545 4.280915 -7.5482817 -2.8236437 -2.2306764 -1.2625436 -5.786592 1.0029362 -6.5613623 -15.75317 8.296859 -9.866978 -12.02151 -7.8110676 -8.500311 -6.1981463 2.0450695 6.805485 7.6484814 -2.22983 -9.449215 1.4196986 -6.3152285 0.99741554 10.557618 10.547612 4.068248 -3.0698264 8.079704 1.3786561 8.7352495 -6.0377836 2.163877 -2.9967768 -1.3306887 -10.019719 -1.6793467 -0.19842301 5.36216 -2.9828007 14.187525 9.5776205 0.3089491 6.06197 5.22192 12.141061 -1.0847318 3.1058054 5.410044 -2.692371 -3.1872776 2.3001144 -6.1155453 6.742515 5.5071764 -8.831604 5.0023646 8.530259 4.239185 1.1923387 -2.8049302 1.4319909 7.899854 -13.762875 0.49604243 -5.908943 -3.3712075 -13.163057 2.5617306 1.1562423 7.733664 -11.6679325 -7.818417 -7.082641 5.8136587 6.9011045 -5.3556314 3.0032332 6.8781466 8.361739 -0.027314246 -3.4222155 1.1070381 -1.9914986 8.115877 -3.2178485 0.08488481 5.761609 0.6522738 -3.7187908 -0.061628073 7.6394606 0.8209828 -9.465104 -3.9799864 2.365398 -2.4374201 -4.1483526 -0.7126348 -0.6601996 8.063592 -8.821117 -2.1371565 -5.2568817 1.7596182 7.9974284 -5.9385214 1.2215497 7.1176696 5.7787147 8.457015 7.534581 -0.16091958 -7.6300054 -2.9818704 6.108493 -14.78241 17.388039 12.5746155 -5.8921857 6.2151923 9.281071 2.761636 -12.682728 14.625903 13.337124 -0.1599535 -0.86591095 -2.6035726 19.530113 6.166905 -4.051159 -3.6726398 2.463406 7.7253437 17.146534 -13.174768 -3.942095 11.881014 -10.467307 -0.67736775 4.601468 1.5283109 -9.5482025 4.5452175 1.2574817 0.48174477 13.681079 6.8182063 15.3129835 -5.446676 -17.6339 0.43333158 -6.9175596 -6.941258 4.0947666 -7.6552334 20.532047 7.6691823 -11.23926 0.78838426 1.3304627 10.277101 5.974352 1.4616798 -1.8077692 -4.939845 15.753537 15.225838 -9.120101 -12.372657 1.0879614 -0.29497117 -7.949824 4.549163 4.5429673 0.5909578 -2.4860349 -0.75418866 5.227946 5.4568486 10.685368 8.250417 3.3420234 -1.0078578 -2.3634093 3.0738783 5.135902 4.061517 2.8103364 -0.12814644 -5.2619414 -3.6875165 4.4678464 12.116788 0.70147467 -2.1901734 4.9874897 4.069171 3.9787173 6.85921 1.7672936 -2.9165616 -3.5236278 -2.9313831 -0.5359622 7.068947 -7.4942946 -0.6618016 5.999492 -0.49202698 0.011925936 2.4798174 -6.2038755 7.659582 -9.857098 -2.9464855 -5.693345 4.1618323 -5.264529 7.432754 0.40298796 3.337802 -7.5227513 -2.070325 2.6463437 2.8113863 9.055716 -1.5623722 -7.584059 -1.13305 2.8629155 2.8897839 -0.7306663 -3.9054244 6.1426983 -2.5979533 -0.1959559 -2.5652297 -5.672458 0.37553 8.576089 3.7262685 -3.3401592 6.1199937 -0.30892795 4.6886277 6.2867417 -8.098015 0.3763063 1.736217 -0.27611378 -7.5758348 -0.07200536 -1.0812562 2.8967783 0.76023394 4.5393124 7.213143 10.011764 -5.416799 -1.0300295 -0.546414 5.069989 5.0047393 12.261293 4.7976217 -0.19960897 -1.8696027 0.497571 2.874991 -5.298917 0.41514897 0.85508376 2.5196798 10.126728 -3.690872 -2.2046244 -0.8339944 7.4612136 -0.9414707 12.818594 -4.337215 12.676839 -6.0135446 -0.51996994 -14.678574 -1.8716167 -0.7355968 7.968981 4.4495835	N-acetylmuramyl-L-alanyl-D-isoglutamine(1-) is this compound is not the conjugated base of CHEBI:59414 as the reducing end of of the sugar moiety is different
11796121	-1.159034 6.237828 -4.352055 2.1068733 -3.629509 -6.7770605 -2.1201236 3.3580258 2.9150808 0.971636 2.6953073 -4.668073 -0.4421578 10.5728 2.0004425 -0.9313032 1.6462617 0.9985133 -13.756076 8.396715 -10.269106 -6.590236 -4.0925636 -4.7274914 -7.3634315 0.47168443 -0.69166654 6.406437 -2.596381 -4.1701274 -2.3809364 -2.0612772 4.047527 8.5015545 8.675532 2.5888236 -0.62527555 1.9139969 -2.4783213 -3.8450294 -0.98694223 2.590323 0.7840995 -1.3575875 -3.6635926 -1.8859514 6.186101 -0.6897763 -2.037763 4.729696 6.3990374 -4.398145 4.317971 3.344838 1.9105071 -0.11175506 -3.1855364 -1.068862 -5.7467237 0.04558587 0.44323805 1.0289173 -0.16515318 6.8699193 -6.3066244 1.811156 1.5952933 6.745794 1.9480426 -3.8403504 -0.37935495 4.86134 -4.5044785 -3.883121 -1.3854717 -3.7317295 -9.543815 9.847188 6.758897 9.308023 -1.9367629 -6.200664 3.353216 5.558063 -1.3672557 -3.844618 2.7673693 -0.102660224 9.306582 -4.3400526 -1.5112417 -3.1865485 -2.1553693 2.4783745 -3.0276017 5.6040606 3.9037077 -4.0790877 -3.542421 -1.4904039 -0.96883225 -3.4919786 -8.766579 -1.8452702 9.556325 -0.93489313 -0.20186126 -4.367786 -3.1283479 6.966196 -7.363423 -3.2972417 0.027158797 -1.6204256 9.04594 -3.0319862 2.5143552 -0.09492899 5.7292137 7.9486003 4.4754744 -0.5359229 -12.599184 -6.6136327 8.294164 -9.2218075 13.626707 3.5916333 -1.0563226 6.754101 6.4835167 -1.7293448 -10.0063505 6.2081504 13.067298 1.6090513 6.8857455 -3.4926968 6.4668875 9.695847 -1.525556 -1.5089622 1.7895633 6.1400843 11.185727 0.0022890791 -4.356129 8.717239 -4.0805326 0.23531392 4.469064 1.0734516 -12.900202 -3.3485012 0.36008525 -1.3060616 11.3561 1.5560898 2.5581725 -7.192827 -5.104423 1.5410702 -10.037849 1.4463689 0.5764145 -8.030966 12.729226 4.2625437 -6.8220572 -2.202074 0.09878028 1.5269393 5.508245 -3.1340117 1.2929834 -0.9818795 5.6743803 7.5724087 1.9133635 3.612515 -0.11955815 2.197192 -4.917706 -0.9078481 5.5151787 -5.129951 -2.2624207 1.9415989 4.249468 -1.4245763 10.185591 7.921333 2.4488304 -1.4040504 -2.422052 1.3076 5.444908 -1.3087292 -1.8389287 -0.34170184 2.3406212 -6.8877335 8.899419 7.4993534 4.9421616 6.079513 0.10963778 -3.875008 3.0962548 5.3753233 3.0381024 3.521223 -0.6345042 2.236209 7.0268044 3.6199255 1.718296 0.51606715 -4.1585927 -0.7575074 2.1458402 -11.124225 -4.1405244 -1.6430058 -7.1931043 -7.037349 -1.0901394 -2.8308637 1.720452 -2.1204786 0.70616627 6.4225826 3.6829836 1.6732446 0.23607367 -1.8781321 4.084874 2.8645422 -0.12687472 -2.3108163 2.6321445 -10.778663 -5.2992506 1.023932 0.79553443 -2.3074994 5.525441 -1.2898976 -2.6570554 -2.1748414 6.406275 3.6930983 3.6478257 4.4346757 -2.6122012 4.446609 4.0092363 -9.821618 -0.109478764 -1.2280833 -3.1002579 -2.382486 -7.3424473 2.433881 -7.8721595 -2.3223622 -0.22430085 0.020978369 5.223076 2.719924 0.99842274 -0.82089335 -1.6704556 5.5536156 9.923073 -2.0653572 4.4362216 -1.5850487 0.90897804 -5.2318864 -5.983432 -6.473081 -4.8717217 6.85663 8.7042265 -9.62574 -4.6312838 -0.5450395 8.124368 1.0057195 1.6752987 -6.265093 12.2634735 -4.981651 0.8261646 -6.5670376 -0.9210811 -2.5645883 3.3090699 2.4558377	Cylindrospermopsin zwitterion is a zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin. It has a role as a cyanotoxin. It is a tautomer of a cylindrospermopsin.
91855200	-6.2085657 14.49459 8.739325 -1.5292462 1.3794324 -41.433334 4.935154 -0.8974998 24.96124 9.552349 -0.7079321 -10.63056 -19.794384 12.749754 10.739585 -6.4543524 11.049691 -18.65106 -48.999302 23.603472 -11.883761 -31.011272 -23.659388 -10.705782 -18.127357 4.358806 5.9602227 12.793834 3.089776 -12.378869 5.2160397 -4.2293577 6.449117 18.348684 34.792923 0.26755816 -11.170555 21.344662 5.5265713 0.38384467 -22.70794 8.517131 -4.0404215 2.474834 -6.442037 0.36750847 -2.0733707 15.629798 -2.5243018 43.89188 15.060619 -6.6561623 21.305555 3.8316112 31.744427 -0.086048275 -8.129665 20.613173 -7.969649 -5.3131123 9.420599 -15.285183 2.5119524 11.224989 -13.126898 -0.06245944 9.585314 8.322638 -1.8212559 -15.581335 1.715225 9.867981 -21.404583 8.796713 -0.21865296 -14.114591 -35.56944 23.092133 -1.6707921 4.639529 -19.384201 -15.2157345 -11.769787 6.0879164 11.911336 -4.802084 19.163801 5.9522533 16.969229 -6.8534284 -2.3689604 -0.23253413 -0.9665016 7.7814612 -3.8693109 -10.603434 18.012453 6.366478 -0.25757307 -7.5806556 20.331465 -1.425993 -29.018785 -1.2741084 18.581076 8.446456 -2.947517 3.3920398 3.9009175 10.653993 -15.517062 13.141314 8.198399 -4.3818564 30.39261 -20.184174 -9.209766 11.219619 21.24736 17.429522 19.537325 7.327594 -24.143814 -7.5411005 14.2885685 -40.324726 33.83015 16.956919 -25.490288 17.014479 0.14066136 9.470739 -26.198923 35.107986 43.927967 9.312629 10.603274 -7.3707933 33.351856 28.513126 -17.645687 -0.41191876 8.243382 9.829578 46.355988 -16.599802 -16.194536 34.188755 -26.630728 4.698326 18.24987 8.85762 -20.325764 8.478783 0.47480598 11.802926 38.620953 21.44958 41.68618 -8.8389435 -38.726196 1.6311085 -18.874603 -1.4663675 12.596581 -5.7457814 58.2407 15.984989 -23.408525 -0.022509865 16.344833 23.277573 17.786928 -5.0964565 -6.9781504 0.8899299 28.037764 27.162561 -6.684416 -4.6048045 -22.226048 4.959581 -20.327965 0.80250865 2.2942076 -7.6368093 6.386032 -17.077425 7.7108207 -1.8113189 14.068005 11.015754 5.1312237 14.211309 1.3680427 15.743446 3.9612548 2.2084382 4.5594606 5.1852317 1.8859794 -3.502017 11.425706 28.220425 11.042178 -2.2930336 -4.5601654 1.4482751 -0.8896991 17.008102 4.191375 -5.4453044 -15.729216 -8.313421 -10.774542 17.583439 -5.182175 0.28181395 10.580919 -12.651197 -4.844297 -1.3403511 -1.8889171 20.419992 -8.8197 -19.943493 -20.053543 7.1487684 9.116278 10.908997 -0.1572982 5.319371 5.2789817 3.1898613 -4.856162 3.1105046 22.33514 -1.9791613 -29.321178 -12.820996 -6.4405737 -2.42311 -0.6991201 -5.6837087 17.36805 5.232857 3.3827913 -14.675882 -5.93959 -3.8547122 7.406747 7.0252357 -13.575722 11.490439 13.555563 17.052658 0.23249392 -30.663372 -13.515265 7.6392727 -14.52969 -14.393505 5.6194725 -2.8474367 4.247304 -8.922038 14.749046 12.315681 21.548641 -4.983002 2.4473577 1.4272331 2.8221169 2.4306552 32.120934 29.509983 -3.505501 -14.319742 15.531145 13.905647 0.68065876 -5.6099324 4.987525 0.5947964 21.074862 -19.098928 -12.116036 -7.8675137 25.612865 7.223852 11.331384 -12.569098 36.2999 -3.2651386 9.5520315 -31.733326 -5.3029323 -7.591664 17.971436 8.255964	Beta-D-Galp-(1->4)-alpha-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc(1->4)]-D-Manp is an amino pentasaccharide that is D-mannopyranose in which the hydroxy group at positions 2 and 4 have been converted to the beta-D-galactopyranosyl-(1->4)-2-acetamido-alpha-D-glucopyranoside and the beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranoside respectively. It is an amino pentasaccharide and a member of acetamides.
53356751	3.9827502 18.633669 7.4158025 -15.438231 5.915663 -30.142382 -2.7873397 12.6743555 -0.19337454 9.232313 10.869083 -23.653425 -7.7499638 1.8241282 0.19135474 -8.916599 0.3288617 3.8037918 -41.180195 9.733407 -19.78911 -22.264418 -9.269958 -31.345573 -14.664392 20.637438 3.8298123 20.645506 -10.290974 -16.500666 4.3578963 -10.7306595 1.0494822 20.843328 29.910814 11.839869 -14.374 37.20377 -4.8621783 14.977412 -17.056206 -16.955631 -5.0890007 -4.9672046 -24.691555 0.51063156 -6.109766 13.429903 -2.8517325 31.777431 22.455618 5.8367953 20.417639 11.843931 25.337234 -14.844792 1.3806931 6.475337 -3.5916317 -9.243482 0.4809699 -30.433893 7.2726383 32.062824 7.1936393 0.72717774 1.5772794 0.9146654 3.5758417 -10.108395 -0.49315763 1.0171643 -18.629707 17.44614 -4.085092 -3.32975 -16.413614 21.303452 1.4759563 5.3863354 -21.562237 -12.319524 -2.7667766 16.523645 7.8364615 -3.5386765 18.66165 9.554994 32.007366 -14.3935995 4.548179 10.318371 10.8061075 -0.78116965 1.712084 -4.030315 11.966773 2.3614273 11.67607 13.9086895 20.8058 12.005402 -22.830235 -2.780451 -8.119716 11.387549 2.8033125 8.461612 9.3491745 22.254278 -17.653374 15.422942 -12.194534 -4.4634404 17.139708 -11.542036 -7.5166464 12.359185 22.457289 26.312572 32.01381 11.761625 -30.214893 -3.5878377 12.188187 -44.214397 28.256243 30.434456 -8.893562 20.10897 23.679129 -8.609194 -18.10014 22.006739 34.51574 -3.2342758 15.421919 1.5971872 40.722126 8.613146 -20.434914 2.3108263 5.1629567 13.670218 42.86854 -35.921818 -16.994732 36.400543 -28.131054 5.6091585 17.780657 3.3762732 -23.735142 9.508712 -11.846582 13.73611 30.172005 30.697634 46.207787 -6.1232653 -34.269936 5.641788 -21.696302 -15.460965 20.576807 0.66030335 38.88058 22.902401 -18.146786 14.1929655 15.832167 29.877596 4.434607 -2.085497 -8.171547 -0.6290519 39.565453 21.839626 -28.14533 -28.950829 -7.845022 4.2244415 -18.584686 4.087652 17.11727 5.8371797 2.2781417 -7.0870385 14.450653 17.658178 11.162003 31.457441 -4.0631986 2.3550987 -0.8019209 10.564935 2.4182382 15.615421 9.905327 3.1717455 -13.40269 -3.076037 13.651598 18.211864 10.2168045 -15.596759 -1.479955 2.4345806 2.0388498 9.961235 -3.8026204 -4.095842 3.4133255 -19.074781 -5.4770083 6.6060567 -18.272726 -0.35350305 23.92704 -14.243613 -10.399953 7.3742247 -9.2946415 17.469124 -39.323784 -6.4400163 -19.032663 2.5407119 -9.862817 19.429062 0.076469645 6.649274 -11.048865 -5.5678687 -0.67550147 -0.20245248 33.24119 1.0803912 -19.27901 -1.6457391 -5.1287723 -9.008584 6.3687944 -7.0388656 18.350437 9.665838 4.4197273 -13.138716 -9.171626 13.168086 15.141623 0.59076655 -7.12314 11.881818 9.117727 2.210462 10.611024 -29.409657 -20.047003 -3.0840056 -2.8045602 -16.080286 1.083017 -9.260794 14.854694 -3.8191156 8.42518 -10.374218 24.26514 -9.20551 -9.619498 -6.58194 1.8928416 1.9402914 17.217876 36.36476 -11.330123 -18.169773 20.898705 -2.8666399 -6.4425755 -7.5167265 -5.824666 -5.1472654 28.458141 -0.3670713 -2.0345957 -5.300647 22.7845 13.838649 19.752594 -1.5085742 28.400312 -3.692365 9.529483 -28.254484 7.7559934 -3.4396913 17.645033 14.298426	Man-1-2-Ins-1-P-Cer(t20:0/24:0) is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very long chain fatty acid. It is a mannosylinositol phosphophytoceramide and a Man-1-2-Ins-1-P-Cer(t20:0). It derives from an Ins-1-P-Cer(t20:0/24:0).
8501	-1.117586 2.9549599 -1.6775566 -1.497386 0.037842542 -3.418488 -4.186047 0.9537543 -2.4338903 0.0031435713 3.1904097 -2.1271508 0.89285994 0.98733664 0.59398514 0.006184727 1.1322291 0.5159705 -5.3536606 2.379376 -2.82054 -1.1348045 0.774238 -3.481221 0.123206586 -0.48359004 -1.2800741 3.8178947 -0.00916183 -2.5891197 -2.0514545 -1.987315 3.3778863 2.7954109 -0.52014697 3.0949388 2.477895 0.5991497 1.3785031 0.48873886 -2.1789644 0.20732763 1.6934962 -2.9084558 -1.6977259 -1.9278752 3.6955643 -3.4091508 -2.108329 0.8406271 3.497864 0.9195145 2.6638913 1.5081366 0.49306947 1.4175214 -2.7552955 -3.287383 -2.4451292 0.5822262 -0.11244121 0.7262216 -0.107802205 1.3754437 -1.4773223 2.1128514 0.54096675 0.56902635 -0.34630919 1.673616 0.7614641 3.4665127 -0.18425336 0.13780062 -1.4419136 -0.5870493 -0.97533345 1.4755676 3.4231157 3.6654415 1.2318208 -2.465862 0.5989041 -0.6524079 -0.6525376 -1.7753725 0.020491522 0.21659493 3.5346274 0.1570169 -0.49219483 -3.5228496 0.21045461 2.112766 -0.07820152 1.1933941 -0.39556956 -0.38423795 -4.645657 -0.62637854 0.3949018 -1.1046327 -2.8556898 -2.1528537 1.3231059 0.63963634 -0.25097138 -1.4731108 0.16051845 2.0886104 -0.45333296 -3.1873071 -2.0080585 -1.7243012 1.6394497 -0.9591288 2.586794 1.606433 -0.73541963 1.4348915 -0.2313095 -3.0571644 -1.9895176 -1.3165389 2.130641 -1.6575615 2.0237913 2.3813949 0.7425225 0.49942628 2.6600654 -0.8189436 -4.886481 2.824516 2.8137755 2.1315846 -1.1835328 -1.8541148 1.2855716 1.191892 0.60824466 0.43263793 0.52464783 0.80867904 3.949068 -4.715926 -1.7489473 2.0040348 -2.472002 0.35072318 3.2910368 -2.3927515 -3.3221333 0.43462682 0.8298421 0.14244315 2.8142085 -0.7903458 -1.2845523 -2.7753427 -0.30001512 -1.0078559 -1.5440471 -0.8934579 1.2213748 -2.7350376 6.751855 2.3299859 -3.0646605 -1.2672879 -1.2932359 -1.053474 3.3786745 -0.78006256 2.509113 -2.9037876 2.0660238 -2.0407038 -2.5007877 -0.47231692 3.9306684 0.34462905 -2.8359885 -0.83423996 2.030329 1.3506477 -5.202681 1.6314073 -1.1567897 -0.38323927 5.434698 -0.39902803 0.070148245 -1.4557233 -2.7126856 -1.116749 3.289341 -1.1769313 -0.55289936 -0.9959955 0.086171016 -4.9672623 1.4138027 1.4919158 0.9927947 0.41433537 0.07940857 -0.7662261 3.082103 1.0170834 -2.0481708 4.053457 2.3286867 -0.12983763 3.8987195 0.5455085 -2.5535867 0.5942846 -0.22239077 -0.06756279 3.0094175 -4.079632 -3.841331 -1.183896 -2.6694975 1.3661021 2.389954 -3.0720417 1.2997513 -0.9329106 2.442772 4.572972 1.0588921 -0.72392565 -0.80778587 0.9687565 -0.4518286 0.39982653 -0.86905724 1.0309529 0.021075122 -2.4308493 -1.1178786 2.0528693 -2.742894 -2.4091387 3.0991518 1.000058 -3.884959 0.2944839 1.0915742 2.5828617 2.1358047 -1.1395524 -2.7204425 -0.42819214 1.9400496 0.11553652 0.7459617 -3.1681602 -0.963606 -0.09120236 -1.8301233 1.6891207 -3.2857091 -1.6742094 -0.96511704 0.43552062 0.47683704 1.0629122 0.7082671 -1.3570745 0.9648038 3.9585776 4.8791685 -3.541759 1.0080171 3.7437847 -1.3422979 0.38293266 -4.4074826 -3.3699148 -1.7442772 2.7413259 -0.29738083 0.20183796 1.6720608 -0.6999461 0.8134935 -1.0124599 1.2971395 2.1036925 1.4075574 -2.5042825 2.5364113 -0.09542765 1.6819066 1.8247423 0.7101981 1.688637	4-chlorobenzoyl chloride is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position. It is an acyl chloride and a member of monochlorobenzenes. It derives from a 4-chlorobenzoic acid.
279	-1.1755507 2.4348276 -1.3073518 -3.1253378 -0.68460417 -5.5249295 0.009306036 1.9880149 -1.9729637 0.85383344 1.059071 -4.0758367 0.1744256 -2.4569604 -1.0501328 -2.486369 0.5233401 -0.98995954 -5.0669503 2.657004 -2.538012 -3.3264062 -0.72012514 -3.6211083 -0.9799332 0.24376874 1.9560926 1.9320884 -1.9906051 -4.0822163 -0.73688555 -1.9243883 0.87028474 4.25516 1.3301276 2.7435524 -1.5280485 2.8565876 1.6473217 4.9947333 -2.74361 1.6188005 -1.0515776 -0.38331524 -5.1601152 -0.004845381 -0.39527744 1.4308681 -1.8466251 3.4018111 2.5791807 1.761146 0.39470783 2.778114 2.3652556 0.53634316 1.0315782 0.64069176 -0.29456317 -1.880802 1.1271799 -1.9050783 3.0801642 1.867987 -4.177744 2.7825496 3.2207549 2.156415 0.33278066 0.8059281 2.188149 3.19484 -4.1936216 -0.07866265 -2.0231228 -1.3463722 -2.6181633 -0.45600462 0.503746 3.6349542 -3.8918266 -3.6065433 -2.6306205 3.6224265 2.863586 -3.0374103 -1.8708165 2.5284982 1.7249271 0.66336066 -1.0645832 0.56438184 -0.96736705 3.6064348 -0.90638524 0.42228618 0.45174316 -1.9262226 -2.4628136 -0.33718535 1.780712 0.053693607 -2.9488227 -2.794636 -0.14444166 -1.862836 -1.9573666 0.108779356 -0.8321259 2.3111305 -2.1266391 -1.5642787 -2.77593 0.58531195 0.6569635 -1.5059074 2.1086147 3.0286098 0.6126511 2.9029045 0.49136502 -0.41902238 -2.3505995 -1.361621 0.7081356 -2.257896 5.1763563 4.930299 -1.2730035 0.5871757 4.0910096 0.73759276 -3.20437 3.3890772 3.113111 -0.9060588 -1.5625062 -0.11508086 7.489098 0.38431698 -0.40566212 -1.7709417 0.28120404 2.9580612 5.179521 -4.8497524 -1.9865865 3.060468 -2.4666476 0.4744452 1.2774335 -0.66513526 -2.6542714 0.65919405 0.27684247 0.696499 4.951629 1.7375255 3.681794 -1.3804003 -5.7942605 -0.17482474 -0.98229986 -2.619319 0.6074792 -4.102333 6.88097 2.4213321 -2.8236089 -0.25753304 -1.0567752 2.1342695 2.8226874 0.9256476 0.23954554 -0.9379931 5.879196 4.5532627 -3.684768 -4.943718 2.7438161 -2.6147594 -3.7443268 1.8106233 2.7515843 1.8249125 -2.8290875 -0.0051540136 2.5189974 2.4467309 5.62538 3.3931084 2.0505912 -1.6877753 -2.2397947 1.2916877 3.259126 1.7146986 1.6994276 -1.4194595 -4.221103 -1.5913477 0.48613167 3.357171 -1.3305057 -1.3070513 3.0110478 1.7842175 2.6965437 2.875647 1.078401 1.1141584 0.44879934 -1.1694908 3.649798 0.5102216 -4.076444 -1.3405689 3.0440042 0.4092815 -0.30511636 2.0175338 -3.282581 3.0616868 -4.723686 0.7246807 -1.734122 1.7787536 -3.548099 2.3104901 0.14398007 1.3041123 -4.296141 -0.77058005 0.70525694 1.9533982 2.8248107 -0.2721113 -1.7023089 -0.32096303 1.7074895 1.0874104 -1.2485371 0.09078947 0.71270317 -3.537116 0.08055485 -0.37641087 -2.4533396 0.2447636 4.898875 1.152817 -1.9355392 2.4477568 -1.3734766 0.9038973 4.0541034 -2.2506535 1.1034005 -0.96739393 0.8438498 -4.096006 -0.13096356 -0.63239956 0.04385616 0.68879783 2.247381 1.5865706 2.6210206 -2.2712986 -1.9430563 1.0128751 2.9250789 2.9286046 2.441975 -0.28448227 -1.3909116 -0.67207956 -1.8627328 -0.83556193 -3.0671163 -0.031789795 1.7375773 -0.007973187 2.5003161 -1.0066094 0.87186617 0.31130657 1.4672755 -1.7954409 5.71274 -2.8132253 2.265646 -2.1893823 -0.97846955 -3.547099 0.689531 -0.4274554 3.6365128 2.3388116	N-carbamoylaspartic acid is an N-carbamoylamino acid that is aspartic acid with one of its amino hydrogens replaced by a carbamoyl group. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a N-carbamoyl-amino acid, an aspartic acid derivative and a C4-dicarboxylic acid. It is a conjugate acid of a N-carbamoylaspartate(2-).
91666360	9.064022 18.080503 7.7418017 -21.3833 7.650353 -31.095184 -7.77669 21.59508 -7.442511 13.723301 17.231277 -30.428085 -2.1475778 -7.151886 -1.716385 -18.816902 -1.5020847 14.695708 -46.923027 5.1073713 -22.249357 -20.659357 -4.4515605 -45.899982 -14.859639 25.417587 1.9522705 31.788317 -21.326565 -19.620049 3.603253 -17.559267 -0.9236225 26.325165 32.18709 16.216286 -21.795734 56.054207 -5.916587 24.034351 -17.163553 -23.586998 -1.198968 -5.442694 -35.85049 -4.073856 -9.739459 14.894286 -3.2622073 37.85484 28.590145 10.641553 26.562475 21.613737 25.904522 -22.211597 0.36559096 -0.41024727 -2.2606475 -9.230504 -3.3611636 -41.17063 -0.2121455 46.222664 14.940967 2.7578413 -1.14464 -1.9571264 14.588931 -10.525209 -1.7854834 -6.3724895 -20.564827 25.895311 -6.0136285 -4.8855686 -18.005287 30.407011 3.5328245 8.880301 -28.070269 -11.87783 -1.9750838 25.389849 10.468116 -2.0612743 15.017127 13.759165 44.83387 -23.532757 9.042267 23.394413 16.665989 0.30501622 2.2816327 -9.996028 17.598057 -2.1757288 20.504656 22.542236 20.71875 14.887751 -27.156473 -0.29359144 -25.250925 22.715364 7.545162 -0.17650135 13.365074 34.290295 -21.2012 26.848269 -21.325132 -6.3772054 13.546792 -6.864622 -5.691564 16.621727 27.684902 37.5258 45.53729 14.202718 -32.32091 -9.253825 17.573883 -62.60114 35.536396 36.50146 0.08282989 26.938602 39.117107 -23.717844 -19.212526 27.986794 38.101215 -2.4700418 22.983189 8.519899 49.943905 9.06559 -30.048187 4.8153777 0.7044035 16.040213 53.9984 -53.21607 -23.773115 46.700375 -34.100998 7.271979 19.582546 1.9479232 -24.471983 8.746306 -20.15163 19.840462 33.884212 41.5341 63.0693 -3.8693008 -47.548767 8.443272 -27.628674 -22.408703 28.024246 2.264142 41.297485 38.308643 -26.25432 23.493586 23.883596 38.059032 -0.21296622 3.90507 -11.212465 -0.34789777 53.395615 26.82737 -44.007313 -43.68954 -2.3886693 9.567539 -23.399212 5.1027017 25.709589 13.716426 -5.554313 -2.642457 20.019522 29.254381 11.697621 46.823303 -6.494865 6.166279 -0.7192106 5.5629373 6.160412 25.144 17.524466 8.592592 -26.59731 -8.997867 17.252123 23.805027 10.399888 -25.690538 1.9246354 4.5193253 -0.57279813 13.160032 -15.461572 -7.0513 12.479779 -35.196365 -1.5360177 2.6464777 -26.221348 -9.066686 31.428381 -15.747362 -15.204714 18.554749 -21.266638 22.662457 -62.344837 -0.20265554 -23.422546 5.1716866 -16.65069 28.361439 1.9407928 10.68544 -16.123442 -15.34194 -0.043334395 7.166407 50.286987 1.0611781 -25.71658 0.31524146 -6.4070773 -12.366344 11.61666 -7.5642757 14.083319 12.155956 14.84246 -16.066854 -16.03492 21.056263 20.413364 -1.6801673 -10.837626 7.455328 7.4271846 -1.5460037 17.388977 -36.67476 -27.39613 -12.490188 0.106839925 -23.749374 1.6401926 -17.195204 20.889555 -6.6782303 2.9788568 -19.468225 29.890354 -9.153003 -17.179983 -15.159868 7.9571743 12.288688 13.028334 44.07149 -16.963291 -22.240587 31.928223 -11.578023 -19.325731 -8.580273 -10.992537 -6.595172 35.59618 6.58785 5.6550374 -9.685826 30.315058 21.16326 33.836796 3.5874312 34.191143 1.0342155 16.370907 -34.21267 18.447372 -7.4742885 21.065796 21.635471	2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying a palmitoyl group at position 2 and three stearoyl groups at positions 3, 6 and 6' It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a trehalose sulfate and a sulfoglycolipid. It is a conjugate acid of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose(1-).
135398596	3.6242454 9.779508 -0.24288712 -0.54280293 2.1769104 -11.260877 -4.0319123 7.8171825 6.7827134 4.118035 5.914979 -8.609168 -2.6669939 10.541335 1.9750361 -2.6341903 2.396727 -0.35847506 -16.72342 5.794711 -7.626784 -7.6691613 -10.3745365 -3.8037512 -7.808548 0.53388757 -2.0241222 6.1825013 -0.47468975 -6.5369444 0.4908164 0.3109678 3.0258574 5.0077796 10.428646 1.748528 0.8294813 5.731137 0.6461248 -3.9251614 -4.5618453 1.7801071 -0.8506522 -2.716411 -5.2798986 1.3268112 3.5600927 0.69696724 0.559989 2.059567 8.398742 -4.324919 4.6833854 5.157095 5.5461283 -3.5269012 -0.8964735 -3.5854442 -6.4007273 -3.738677 1.6195682 -1.5176797 2.584897 4.30645 -3.0605133 -0.5464084 1.2389567 3.709989 1.4924306 -0.41789383 0.54611456 1.6811911 -7.890826 0.15524465 -1.2283839 0.21322098 -7.93411 7.1224184 4.211785 3.4175603 -2.5850003 -7.079678 1.7960672 3.548287 -2.1338744 -0.4691319 7.8312964 3.125139 5.571673 -5.6127806 -2.4125266 -1.4125608 1.8420053 -1.1558914 -4.5860624 1.4711664 5.2659245 -1.373824 0.26990736 -1.2364117 1.4562087 0.35329428 -8.314137 -0.503434 4.0206723 -1.4539126 3.3342998 -1.8386327 1.8426306 7.4549108 -6.5857596 -1.9267128 -0.992737 -2.0746772 11.656961 -2.0603004 0.49262798 -0.91733897 9.067792 5.148815 8.98294 -2.016704 -15.542905 -1.5749036 7.207073 -8.056097 13.456623 4.8590546 -1.0163043 7.502245 3.709159 1.3532201 -10.509983 8.145612 14.641904 2.410184 6.9588213 -0.7154465 8.98321 9.715919 2.051177 -3.1566663 1.7041905 6.9229865 11.334469 -2.7367425 -3.0995264 12.762693 -9.097512 0.9535027 7.883211 2.3272803 -14.91372 -2.4410057 -1.981605 2.1815596 11.073644 7.148708 6.5369062 -5.234465 -4.181508 -0.73770916 -12.457302 -3.4071846 1.7273885 -8.295886 14.8310995 4.8287573 -5.7847767 -2.2106495 2.5109763 -0.15828428 7.923268 -5.7236476 1.9958928 -2.2709801 6.550501 1.9724835 6.5281024 3.562133 -1.9771968 0.55784076 -0.8742131 -3.3694897 6.195104 -4.144811 -0.38262817 -2.176283 1.3909981 -3.6319227 8.709523 2.843192 -0.46399248 -1.0613728 -5.2863493 3.492637 -0.8598818 -4.2060275 -2.9958353 -0.5079658 -0.39914364 -5.2280335 5.488732 6.9748845 4.0608706 3.6660666 1.6613134 -5.051749 6.088622 5.481833 2.8650823 3.6264741 -1.2652639 6.251025 0.1536634 5.803959 3.5091639 4.1320424 0.7209008 -2.3379283 -1.8289415 -12.85497 -4.149224 1.4536303 -6.162097 -7.710643 -1.4005264 -5.5274887 2.697564 -4.6947756 -1.6642699 4.922122 0.4897358 0.8206506 -1.5648015 0.6755554 8.052858 -1.4740633 1.3354211 -2.7245018 2.136129 -6.2817388 -4.132852 -1.2239051 4.484725 -0.65913415 2.3372326 -1.7042074 0.44784662 -1.3850454 5.4898453 3.161965 2.7079704 0.56542397 0.2332553 5.7841663 -0.36303556 -10.95463 -2.834222 -2.7133303 -2.4620523 -2.1577387 -2.3793957 3.016283 -0.6668479 -2.2934177 0.61401755 0.8160185 1.3650835 0.5336424 1.6172662 4.8590236 4.651765 -2.4465687 10.515006 1.9257758 4.896963 -6.4608917 -0.40242127 1.051058 2.7010612 -6.3584657 -2.246363 0.42927587 3.1015627 -7.842002 -1.6016655 -4.143338 2.5044022 -3.2417524 2.167036 -1.5380653 8.5001545 -3.529101 0.7722336 -5.318353 -2.636938 2.018027 -0.28736004 3.1392062	2'-deoxyguanosine 5'-monophosphate(2-) is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyguanosine 5'-monophosphate (dGMP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyguanosine 5'-monophosphate.
24798742	-0.44435138 8.015771 -3.1637328 -1.2074847 2.3242126 -5.012917 -9.765485 3.0998757 0.49093932 0.2539832 3.8227093 -5.674982 -0.030046165 10.50307 3.3664694 1.9496864 3.6858268 3.025028 -9.915211 5.4881644 -6.4354353 0.4194678 -4.701292 -4.5926166 -3.041933 -1.1739804 -2.6583073 6.6434 -1.2471776 -2.032796 0.46812138 0.45909327 4.3776474 3.37994 4.065464 2.3987417 3.81709 2.8871148 1.1862874 -2.8282158 -2.0867252 -2.3853533 -1.0717071 -2.985422 -2.1094306 -2.2159877 5.704978 -4.0828524 0.64978236 1.6158631 3.5467653 -1.3702756 4.074533 2.345734 -0.3412026 -1.0892918 -1.4586239 -4.0156703 -6.1992564 -2.7753932 -1.5232891 -0.10909668 0.2108415 2.9912372 -2.5882964 -0.18783437 -2.6236608 3.6306548 -1.1755657 2.4860876 -0.844471 2.481031 -1.7694324 -4.0244803 -0.9538457 0.7849084 -2.9637198 5.9404707 7.623077 7.354319 1.4225763 -2.3627775 2.7950842 5.4461775 -1.6851388 -0.72572345 4.129121 -1.3319138 6.629352 -5.776856 -2.7401156 -4.213569 -0.7807957 -1.0658455 -2.8312314 4.2478056 -3.6101942 -0.19115435 -5.1527476 -0.0011516772 -0.95487404 -4.520341 -6.2706194 -1.9291312 5.8361945 -1.6155186 2.9860764 -2.3758032 -1.6544969 4.78127 -1.2094646 -3.4451232 -1.9704546 -3.60919 8.437911 -5.4181986 2.9457989 2.0439906 5.111603 5.8176327 3.9514601 -2.7165222 -8.512064 0.009912021 6.891279 -3.9757931 9.765412 2.5658367 1.2089069 5.5860605 4.562732 -1.3245444 -9.896324 5.154033 11.193289 3.1340396 1.4219319 -4.7369146 5.749439 9.653514 -0.9935515 -2.298268 2.466901 6.7848625 4.5315137 -3.504 -3.2557082 5.4930377 -8.0662155 1.6019028 4.6901083 0.5114677 -10.356851 -1.2741269 -1.8140966 -2.8029294 6.7004347 0.95414805 2.001155 -6.3310146 0.24342728 1.1707898 -8.523821 -3.0395412 0.8161535 -8.801763 7.7762375 1.9708339 0.42251673 -1.7604346 -4.494222 -4.105457 7.0936413 -5.1521854 4.218018 -1.8321995 -2.6667006 -1.0888755 0.00909096 2.205926 5.657818 -1.0269221 -0.13543858 -3.33813 8.544481 -4.2979198 -3.7603927 4.291891 -1.9050807 -0.69401574 13.026153 0.5595866 -0.75407255 -2.7523732 -5.677045 -0.17979293 -0.7596084 -4.9837546 -1.6051925 -2.6643143 7.7620616 -7.066298 5.072048 1.3374237 0.47320414 5.536829 1.5082382 -3.1981351 5.219213 5.2204976 -0.6366235 7.2154875 4.202575 5.001717 6.7544203 3.3934765 1.9533082 1.3129916 -5.860302 -0.2298118 4.5412335 -12.911927 -3.4726908 -4.018646 -5.3757725 -3.2437468 4.2797656 -8.1927395 3.764679 -5.7169447 -2.418622 4.061475 2.4541454 -1.785152 1.3799485 1.6472323 1.124973 1.1677423 2.8708735 1.2809515 1.9179766 -9.222565 -6.286524 0.78115064 -0.6646408 -1.4755427 3.8295708 2.3659997 -1.643844 0.0038976967 5.1169863 4.079482 4.8304725 -1.0258112 -6.293967 1.4605068 4.1099133 -8.741093 2.2381773 -5.1846414 -3.6210227 -1.6701442 -4.8125114 4.76981 -8.002156 -1.2640275 -2.241555 1.0432019 1.3080615 3.6200361 1.4094558 0.47075284 0.7453823 8.009648 10.089389 -6.833762 3.8232179 0.919887 -5.123835 -4.107085 -4.972349 -4.358425 -4.2079396 3.259207 1.8271496 -6.327664 0.4224791 -1.4404109 2.2308433 -5.729097 2.2505047 0.83246756 4.6957912 -3.8128643 1.2647623 -2.259666 0.87980276 1.7820507 -0.45653135 0.9690231	5-(5-chloro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine is an imidazopyridine that is 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine in which the amino hydrogen is replaced by a 5-chloro-1H-pyrrolo[2,3-d]pyrimidin-4-yl group. A potent inhibitor of AKT1 kinase. It has a role as an AKT1 kinase inhibitor. It is a pyrrolopyrimidine, an imidazopyridine, an organochlorine compound, a tertiary amino compound and an aromatic amine.
6436265	4.8921337 6.54675 -3.3070586 -1.0978062 -4.008757 -4.018233 -6.387989 0.24939956 -0.95274365 6.3146615 3.920265 -3.4549167 -2.961145 11.055753 -0.06945139 2.592893 10.949639 -0.061792772 -8.939411 7.783208 -5.72081 -4.4394145 -9.32741 -2.6650007 -8.549057 2.1555715 1.7643743 13.447972 1.2181959 -4.2150106 3.957054 0.4160185 -1.2455999 6.8084216 14.043205 -3.4316452 0.41890386 2.1552322 -4.1113024 -3.1476471 -6.118895 3.29139 7.947644 1.8276811 -1.8256012 -4.8934436 3.555481 -1.3418591 0.09371559 5.180603 6.2423286 -2.978653 4.4374924 -2.4067435 1.6748322 3.2078245 -0.6994444 4.5504274 -2.8521323 -0.45697826 4.377069 -4.6435795 -2.9941685 10.019096 -1.0722637 -1.5665662 2.087261 4.8911943 4.6337047 -6.1078134 -3.6198182 3.373516 -4.3764086 -0.099842794 3.4488685 -5.3405156 -6.3412848 12.179423 3.6193504 4.0903864 -6.528098 -1.22028 1.0404805 8.709581 3.8413672 -8.129651 3.763592 -6.6242685 13.688914 -7.6479726 1.2259333 -1.4885434 -0.45992374 2.1461923 -6.27957 5.40813 -3.281373 -0.54646915 -0.32785264 -2.009293 3.6305525 -8.8725395 -8.69946 0.84291774 7.716829 5.0343275 -5.6551046 -3.9537919 -6.3568015 7.739662 -5.381095 0.30609804 3.2381544 -1.7636375 8.7787285 -7.9481816 -1.6739354 3.2373593 7.03163 4.7957344 1.0424515 2.3537414 -2.64054 -0.5802054 7.7029386 -12.130105 12.251064 3.7553713 -4.9896626 7.589624 4.1230445 1.6778995 -11.847973 7.1997905 10.650362 1.0855812 6.9108586 2.9592376 4.7959456 7.9364495 -0.8295346 0.543999 1.1115372 4.5401945 3.2003553 -0.8672107 -5.631113 10.995852 -6.349125 1.1413817 -0.9836213 -0.49806362 -6.6940017 3.0354362 0.86112607 -4.2804685 5.4572005 3.8454843 6.61294 -5.6384478 -9.489158 0.91644496 -7.519497 -3.1280024 -6.501833 -4.942455 12.203923 7.3479185 -4.566344 -3.175472 -3.3186846 3.8561082 4.0206933 1.3110888 -3.586827 -2.3609748 -1.0746232 6.954854 -2.091633 3.7905738 -0.60584885 3.450704 -6.8496504 -0.11677371 3.5621057 -3.0941014 1.1712095 -2.6142104 1.3948767 2.8853464 6.2963066 4.9895887 5.256062 -2.2991917 1.1893294 3.4278245 2.9827144 -0.8385639 3.6871357 6.918561 7.209949 -0.20000812 3.0890758 6.205336 4.4754643 4.772467 0.2298076 -2.439493 -1.1362845 4.28603 3.4072435 -2.5134082 -0.5989376 -3.1421156 1.9153773 4.4935308 3.5876086 -5.784666 -4.9090266 -0.39267832 5.3182654 -7.4095583 -2.0953496 -1.3331139 -1.1884654 -4.545319 -6.520122 -2.3234339 -2.2646296 3.6295426 -1.7515736 -2.9325514 6.2177944 2.2300987 0.44932038 1.9072903 1.5222307 2.304334 -2.0018244 -5.5398483 -5.4594126 -7.113384 -5.478048 0.53255045 -2.7828345 0.9494061 1.9602431 1.938342 -4.170944 -5.0107045 6.65233 2.9419956 1.7344084 4.886747 0.13878146 5.905255 6.202349 -6.6813145 -4.266241 -0.5655657 -6.1807227 2.5762725 -5.9503794 -2.949142 -6.59886 -2.4482546 1.7782887 -3.530667 7.679779 4.7914 -1.8543695 -4.332697 -2.1674433 2.0267038 7.2557116 -2.7964756 -2.961863 -4.0539646 -3.1487482 -5.5380797 -10.158409 -3.5277886 -2.1949794 3.8695772 0.54617774 -7.1990724 -9.06851 -4.501216 7.7669563 3.8818073 -1.1665037 -4.2454505 10.342598 -1.5973423 -0.8342454 -9.506927 1.58469 -3.469702 -1.8476038 5.800939	Himbacine is a piperidine alkaloid that is decahydronaphtho[2,3-c]furan-1(3H)-one substituted by a methyl group at position 3 and a 2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl group at position 4. It has been isolated from the bark of Australian magnolias. It has a role as a muscarinic antagonist. It is a piperidine alkaloid, a gamma-lactone and an organic heterotricyclic compound.
91826550	2.5912209 13.363043 1.1831851 0.018376917 1.5464339 -19.563328 2.0749638 6.739925 14.237526 2.907133 4.597315 -8.657722 -7.461628 15.473042 3.513966 -3.9945729 6.0911508 -4.1132865 -26.688875 12.266064 -10.074736 -16.335773 -12.182581 -4.5243444 -11.38799 1.8642399 -0.5346104 9.113404 -1.2488303 -9.699496 0.11721867 -0.80870706 3.8077302 9.655944 18.324045 2.6869287 0.319289 9.874901 -1.8587677 -1.5057135 -9.330212 4.846252 -1.4558665 -5.623445 -7.2404785 1.5380584 3.1693122 2.7229958 0.606765 10.101962 13.11257 -4.7335424 8.723097 3.5312912 14.223442 -3.9156575 -3.816768 0.26614347 -8.456131 -2.5197635 3.5551777 -5.0289173 3.2175236 5.9064474 -5.735125 1.5928797 3.5659046 6.0924315 2.8407688 -6.5668163 2.505539 5.052182 -12.48294 4.0910573 -0.15672815 -3.5908263 -16.759491 10.675774 3.2226925 5.140971 -6.934298 -10.02926 -1.3599421 2.9514453 -0.27373534 -1.801285 12.392056 4.607391 8.242162 -6.645724 -3.4934192 -0.02099371 1.9906135 1.4624112 -5.9460125 0.027561322 11.32944 1.2556714 3.4798772 -2.245273 6.877434 0.4809844 -14.586261 -0.6682144 7.7189136 0.46990505 2.5767646 -2.5970194 2.6498702 8.813897 -10.437286 0.693772 0.67756075 -1.6243585 15.646703 -4.763171 -1.4962711 -0.12696232 11.4071665 7.3813677 12.772496 0.56640506 -18.057587 -3.5884004 7.4681654 -19.861103 19.488138 9.289492 -6.4161777 12.456698 4.11481 3.1418977 -15.038463 14.204681 24.048641 3.7555532 11.928205 -0.59774625 15.80509 16.681 -1.983055 -3.2346368 0.6785192 5.847288 23.247776 -6.667242 -4.6391983 19.819254 -13.826155 0.928018 11.576772 4.436454 -19.389221 -0.21144675 -1.0662723 4.8151355 17.385357 11.1794195 14.677234 -7.5111036 -12.876837 2.8984883 -16.02925 -2.365347 6.2975135 -8.349619 26.12619 8.033445 -12.864785 -2.266537 8.873354 10.78632 9.247403 -5.044114 -2.0375834 -2.507977 14.475785 9.621103 4.889499 2.9754636 -7.6830797 2.3977876 -8.221147 -2.1135383 2.8736155 -5.751677 1.3372532 -4.253734 1.5386817 -3.6963544 8.443037 7.96014 2.722338 2.2436585 -3.9152188 5.6501045 1.9066489 -3.1804163 -3.985677 0.90541816 -3.8236032 -5.940058 6.619875 13.721414 7.127187 4.6888423 -0.8034179 -2.5507987 5.3179784 10.367506 3.7238226 -0.5451125 -6.7833877 2.1839242 -5.0306306 5.759487 0.112375215 5.0155077 5.9923296 -5.3785486 -4.573763 -8.00178 -3.639137 5.017598 -6.0430584 -12.021078 -6.3257184 -3.2998722 3.802525 -2.5678008 0.4301682 6.607268 2.0342436 1.365186 -4.3134522 -1.9416251 11.863549 -1.5602807 -7.742017 -5.2127705 0.26103768 -6.0288315 -5.603749 -3.6443174 9.669715 0.09406839 3.3497949 -4.047831 -1.3382165 -2.9400828 5.3416967 5.5430503 -0.93858767 4.3662686 3.8918195 10.212101 -0.2885056 -15.004857 -5.402707 1.7433372 -5.1194086 -3.021383 -0.56232136 0.4638794 1.655369 -3.583579 4.5123463 1.7144855 4.9528074 -1.4962798 2.1388931 2.636217 4.3412256 -3.1410468 15.300357 10.670095 1.9074761 -9.0739155 3.9018838 5.066845 2.3139248 -7.918398 -5.0371604 0.8403326 8.691303 -10.053435 -4.59534 -6.761451 9.49873 1.3484462 2.750909 -4.618946 16.919468 -6.1713605 3.0603764 -11.7376795 -5.695929 -0.41436175 4.4071813 6.180289	TDP-beta-L-rhamnose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-beta-L-rhamnose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a TDP-beta-L-rhamnose.
57339289	-2.142461 5.0853586 2.7837284 -1.4731046 0.2527536 -15.428031 1.1890033 -0.3714862 7.5349865 4.821977 1.5026752 -4.1126575 -8.078061 3.7138286 3.781438 -0.44529295 3.5841365 -6.3681583 -16.576267 8.936463 -6.7446833 -12.239881 -9.537688 -3.778023 -5.852605 3.2885091 2.7930493 5.10989 1.9932455 -4.4398 2.3279905 -2.587335 1.746675 7.8784385 14.338498 -0.3076691 -4.3948407 7.8576107 1.8628405 -0.41912842 -8.65427 0.7827516 -1.1098897 1.3235441 -2.4598298 0.23724589 0.2452945 5.599386 -1.4314746 17.285732 7.508876 -3.9733553 9.450287 1.2135042 12.361262 -0.7913304 -3.9430678 7.9428334 -4.055985 -1.3244425 4.574502 -5.3104525 1.0141845 5.199405 -6.34249 -0.15618512 3.0955248 3.4286234 -0.626564 -5.3547654 0.027835116 3.8860624 -9.213399 1.8271477 -0.57031655 -5.458224 -14.478324 8.108962 0.4630644 2.7095258 -8.985583 -6.562074 -3.9575412 3.8863878 4.2337766 -4.2028894 8.116339 1.0106546 6.7599206 -1.2706279 0.21697551 0.9882314 -1.0429901 3.4017067 -3.9031293 -2.4193015 5.6800823 2.2096407 0.002135545 -5.05938 7.9428024 -1.0636903 -11.461883 -0.9006591 9.3201 1.7730035 -2.1664646 -0.20194235 0.8166889 4.164745 -7.11885 3.3637748 3.2742665 0.47390056 13.444727 -8.924392 -1.8334012 4.329229 9.380374 5.7318153 8.058702 2.3787546 -9.90196 -2.760117 6.054181 -14.627435 14.04928 6.3794155 -10.300785 5.544104 0.9131493 5.234853 -11.021418 12.671794 15.897132 2.8765647 5.300363 -3.8984566 12.881592 10.707449 -5.325539 -0.78273463 3.2977996 4.456638 16.194855 -4.5862846 -4.549638 13.3291445 -10.195586 1.8221676 6.609445 4.9286213 -9.069424 1.7823808 1.178393 3.342103 15.967373 7.1150365 14.159304 -3.3580408 -15.003052 0.6070032 -7.066537 -0.07803601 3.7766857 -3.8209717 20.055931 6.401691 -11.088691 0.40401065 5.656479 8.885195 6.0756373 -1.8729713 -1.5937324 -0.2917266 9.9677 10.9289875 -1.5053772 -2.2722266 -7.6947613 2.3778322 -6.8793926 0.26491132 0.41492513 -4.5232234 1.7526171 -6.855518 4.2769556 0.7080779 5.2581005 5.716342 1.4824449 4.8558726 -1.8908877 6.207836 1.4268196 0.75231695 2.5680778 3.6269405 0.08436568 -1.228931 5.1247315 9.892317 4.045352 -0.20547338 -0.45933795 1.0252211 0.00030065514 6.766541 1.7954484 -1.8360516 -5.572668 -2.6288238 -4.032965 6.4131913 -1.5086281 0.02225753 3.082564 -5.0355372 -0.95419514 -0.15242487 -0.048834033 7.54465 -2.9183922 -8.585126 -9.002491 1.9653492 1.083608 5.3343997 -0.40195584 1.1954614 1.1952946 2.965515 -0.5422404 0.9050339 7.450861 -0.5171914 -8.815794 -3.2909167 -1.7070258 -1.3768127 -1.080632 -2.4976265 5.267456 0.5836488 -1.1334366 -4.1865396 -3.7729468 -2.0343933 3.3955445 2.1173387 -4.30497 6.1422 5.892094 6.765543 0.23312543 -14.249502 -2.297983 4.4813075 -4.695914 -3.6291647 1.4880813 -2.5708606 1.4019125 -2.4140284 5.6595387 4.7409463 9.487196 -0.6969598 0.021792576 0.17850214 0.7853204 0.4140576 11.636051 8.374114 -0.6708989 -6.223287 4.7528152 4.295731 0.104058266 -2.4058285 1.5609757 0.5591513 7.944765 -8.930349 -5.4471583 -2.6116989 9.414458 3.1713018 3.839367 -6.7883234 13.631743 -2.3779976 1.5354979 -13.979456 -2.118828 -4.026296 7.30207 2.8860798	2'-N-acetylparomamine(2+) is an organic cation obtained by protonation of the two free amino groups of 2'-N-acetylparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-N-acetylparomamine.
25203730	-1.4296756 -0.052932367 -3.1342876 -6.1067934 -5.6847916 -5.0239925 -1.8605961 1.5943382 -0.5139958 3.1290388 7.495152 -7.5166173 3.9650698 8.18394 5.6642613 -2.1486166 5.662868 -2.923798 -12.826585 -1.886455 -1.0405185 -7.748729 -0.9843056 -7.99407 -0.78131914 -4.8449545 3.5661607 13.648279 -3.4208403 -2.313449 -0.6179194 -2.094334 1.7351143 2.0205927 5.2831607 5.468577 0.87026703 1.9073012 1.331479 -0.84192336 3.569734 -1.3931694 -2.0924988 -9.991032 -1.7756287 -0.43469954 4.6911836 -2.7104228 2.9874494 8.21977 6.48339 -1.6839242 5.314492 8.029284 2.4211502 2.2710507 -5.506769 -3.846123 -2.9310317 -4.942355 0.4301972 -5.5235863 0.65754956 7.618836 -4.663599 1.5598431 5.0502543 1.3715795 1.6119065 4.771077 4.5976515 0.38458496 -8.242066 -0.23894154 -3.2941723 -2.8794231 -7.938252 6.130529 7.284223 2.8720427 -3.5460916 -2.188629 -3.7755847 2.6906552 2.7596433 -2.331777 -0.88597107 -3.2312837 7.5681305 -0.64804447 -2.8753784 -1.7997987 3.3038888 0.84536254 0.5416102 3.9252474 3.706476 1.7992342 -2.468282 -1.9905019 3.9339573 -7.2831516 -8.757853 -3.4500313 0.21958087 1.9130713 -2.1978953 -0.5251918 1.5358254 -2.05638 -3.0275948 -1.5166293 -7.2691846 -1.617047 0.6299182 -5.2584286 -0.6491956 1.6432959 3.0653477 10.330583 4.4629855 1.5552473 3.1986554 0.29078627 3.381579 -8.801841 7.717928 5.640451 -3.8189256 3.9880424 5.747305 0.22154313 -12.211462 4.2025924 9.246598 2.078142 -2.7973661 1.5361054 13.646866 8.751782 -7.459309 -3.1348162 -5.1974225 6.4901342 6.493145 -15.687523 -2.0215652 -0.43690577 -9.236468 1.0758258 -0.39896837 -1.5798829 -16.937807 5.9213524 1.6771673 -1.0376463 5.8718543 6.462262 5.3665 -6.918131 -8.46708 3.344543 0.4277659 -7.837239 3.1093435 -3.1840706 7.1540194 7.987611 -4.712349 -2.701808 0.11150278 8.522541 3.1507509 2.2077854 -4.1489925 -2.2626352 7.662122 7.5548396 -5.4500027 -2.627032 3.2001853 -2.181418 -9.00643 -2.354017 5.6064844 -1.9789257 -6.679345 3.5775313 0.32941967 3.322382 3.2171488 7.179287 3.308031 -1.5027543 -1.1316359 0.06331055 6.137859 -2.094003 1.0210425 1.9767828 1.2440932 -3.991123 3.4476776 5.2193303 -3.2633433 -1.9695395 3.1533487 -3.5247679 4.1041937 0.79461294 -3.9419615 3.1837883 -0.54934406 -4.5755744 3.2885342 0.8732633 2.0944653 1.6194808 2.8064055 -0.43395835 0.20490757 1.4500949 -5.5921335 3.8098478 -8.690819 2.491783 1.8078411 0.061610907 0.17088813 -0.2515727 4.600187 4.821554 -2.1483011 -3.7688823 1.6279155 0.87741226 -1.2564179 -3.7118387 -2.5396755 -5.8037806 -0.34181175 1.6426532 -0.9038891 -2.4978735 0.9967831 1.6988863 0.8603897 1.1480669 -2.320597 2.9597251 1.3663784 3.2368457 1.0169885 1.413843 -1.9851896 -4.3049335 2.50191 -5.4265566 1.6154227 -1.3396841 -0.54597443 -8.277937 -4.672741 1.9050133 -4.4461637 6.582187 2.8425403 5.3205166 3.2510293 1.5911937 1.6016009 -4.0443068 1.9106377 10.252464 3.9961429 -0.98414296 2.6412287 6.3195887 2.9519553 -1.259546 -12.623444 3.570069 -7.350557 2.4088416 6.1644063 -4.6536984 1.2054522 0.91536057 8.264112 3.0392363 6.495092 2.7282968 6.5592284 -1.3630953 -1.8794727 -7.5218506 1.1508665 0.432619 2.9277256 1.5619414	Deoxycohumulone is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as isobutyryl. It has a role as an agrochemical and an insecticide.
44263378	5.5642676 6.570264 -0.9356357 -4.7910795 -2.187204 -11.769415 -4.6123247 3.3802485 2.2603784 11.10108 7.829281 -9.613259 -3.4712963 8.642979 3.3052444 -1.1940567 9.78306 -4.3904223 -15.488605 8.587802 -11.69201 -12.995956 -9.740537 -6.098279 -9.93927 5.629156 5.5338564 16.382938 -4.008815 -9.126347 -0.7346007 1.031435 -2.1335273 11.687588 13.37449 1.7532583 -3.4220984 9.754326 -7.1042547 1.6794593 -9.1266985 -0.79575133 10.787849 1.1610383 -7.4652543 -1.632805 4.0268865 0.2297858 -3.2605386 11.26711 6.2775106 -2.766824 9.664476 -0.6211399 5.249658 5.8528643 -0.86612785 8.573572 -2.241727 -3.3454897 8.511553 -8.000197 -0.39311925 12.077564 -6.7217536 -3.7285814 4.0366116 6.246238 2.5190816 -5.829981 -4.078346 4.3985143 -9.220786 2.2779992 2.8460472 -8.011901 -7.581772 10.336235 5.39219 6.469809 -4.606032 -4.7891088 -3.614547 10.41138 3.135945 -8.853444 4.79115 -2.142433 15.002897 -4.8993697 5.082927 -0.61942214 -3.7044518 4.2542086 -3.0262737 4.8250146 3.447464 -0.2446214 -4.6946707 -1.5897596 0.72693646 -4.8005867 -12.479199 1.5268081 7.81607 5.271572 -10.525015 -6.7500277 -5.0685296 11.433882 -15.768699 2.6251373 6.587813 -1.5918429 9.126625 -7.956392 -0.7068918 2.932054 5.4189587 13.002447 7.7699275 3.0445728 -8.726539 -4.2560787 8.46311 -14.299837 14.522935 5.4835267 -7.371799 10.8501425 7.201892 1.6143298 -10.574707 6.693152 11.09642 -0.25248486 8.231554 2.141222 12.681756 9.408882 -9.053246 1.1983011 3.076879 5.5260944 7.7204237 -5.7452984 -10.248505 10.295971 -8.277339 1.0724335 1.5780163 -3.41545 -6.165349 1.2811804 2.9262269 -2.2136617 11.7910385 6.640971 11.890253 -4.457596 -12.642966 0.40849575 -10.598959 -4.1385922 -9.750243 -4.01062 14.00975 4.8049664 -11.263219 -3.5025547 0.7752539 6.6716127 2.8123646 2.6564424 -3.7450345 -2.5892992 7.1625395 15.133984 -6.065299 -1.3072941 -2.1543107 8.028032 -9.125338 2.8028514 6.6028104 3.0545576 0.4321556 -3.121172 4.6392994 5.4873934 10.380716 11.538905 5.4934335 -5.3534327 1.8906794 3.9953148 8.403787 3.6326344 3.0382893 4.214893 2.4551294 -1.5061986 9.633164 10.871128 5.396079 4.395315 3.1726205 0.41008982 3.2824163 9.414673 0.67223597 -1.1937568 -7.8001213 -6.4681244 1.6365135 4.875869 -0.3733638 -4.511455 -1.2948369 -2.5960739 1.9638247 -5.3552628 -6.072738 3.7851393 -2.2807078 -10.245895 -7.64385 4.735381 0.18387602 7.5006647 1.1152275 0.9019045 0.88095605 1.0148453 1.6223614 4.093861 9.076458 1.1972967 -3.3516848 -8.795108 -5.939573 -1.1876523 -4.3716583 2.4920096 -3.5011458 0.32588905 0.88430434 1.4236454 -4.173785 -5.842121 6.7917175 2.7319417 -3.0327497 4.108576 -1.033366 7.4781938 7.3524933 -7.192454 -2.2234821 2.8905911 -4.842085 -1.9710314 -2.9423206 1.9130055 -2.3582559 -5.0064883 4.198843 -1.0186257 8.366282 -1.3212638 -2.6575532 -2.5474226 -1.7198077 6.6190643 13.9140415 1.7820346 -1.9049218 -5.428471 0.27385968 -7.0473566 -8.62674 -3.8929667 2.09001 1.1004219 6.7442117 -11.290218 -10.323341 -2.6632476 14.357408 4.1477017 6.9383655 -5.6939936 17.587683 -0.04787123 -4.7929354 -15.979601 2.4616213 -1.6135261 7.0691113 6.475565	Tauroursocholic acid is a bile acid taurine conjugate of ursocholic acid. It has a role as a human metabolite and a rat metabolite. It derives from an ursocholic acid. It is a conjugate acid of a tauroursocholate.
92136120	-4.0670385 39.43141 20.46389 -28.45329 -14.004241 -78.79649 -1.8299168 5.7732043 19.80444 21.877249 25.309666 -29.002325 -25.77056 5.544794 7.0760484 -9.063751 16.58153 -17.052486 -92.894615 42.508442 -37.15804 -74.012215 -43.472927 -43.289288 -29.992569 25.692326 23.376776 43.719788 -6.220628 -39.013447 14.682445 -35.910473 -0.1828705 45.277554 65.3594 20.023678 -28.019764 60.25722 -4.7876873 19.342907 -41.864807 3.9943027 6.268854 -4.32262 -30.452993 -0.31696063 -8.02723 33.68164 -21.487312 76.12149 49.89725 -2.4512007 44.28525 25.671793 52.822483 -3.830672 0.97050774 46.42496 -11.825296 -16.90669 24.261196 -46.66959 13.551925 55.963173 -16.182377 -3.694101 31.091854 8.144029 8.49653 -29.283106 1.8662034 15.733684 -55.496956 13.760096 -7.9250154 -15.586982 -56.504204 44.073368 7.6168146 18.166288 -54.192112 -35.850773 -16.25899 26.737568 31.30344 -21.648512 33.651707 20.025293 57.864433 -12.065618 3.6336827 8.02828 5.007943 19.069645 -9.842941 8.057528 33.138435 5.654078 -6.0558734 -3.24323 49.966297 -0.25110942 -58.155235 -16.796091 12.432933 12.980247 -17.449356 9.307791 8.154394 45.057808 -36.244793 15.923125 -11.579791 -5.6694875 59.715298 -32.653584 -22.710545 30.168726 49.138264 42.38813 44.34585 18.331804 -51.882656 -14.228531 41.9859 -86.171974 65.25249 64.1405 -36.63525 39.658173 21.354414 15.28687 -71.02609 65.66834 86.89028 -0.60066855 16.846493 -7.291843 98.150986 42.00452 -34.001442 -5.099454 9.214356 34.748596 92.04676 -72.6562 -31.700985 76.03769 -45.79629 3.9998336 16.490665 23.353525 -55.128246 19.912346 6.6753626 21.529512 76.023766 57.80259 91.103745 -19.456676 -82.793434 -1.8046522 -45.30828 -19.097355 26.602673 -13.809998 101.41498 38.14513 -55.20503 18.073162 29.944979 53.08694 29.841984 -9.725705 -20.750908 0.39369357 91.05226 71.92463 -36.793232 -38.684235 -26.959803 2.946861 -48.521812 21.158972 20.052816 4.1235523 -2.3477247 -13.021379 32.24104 20.72461 37.48897 47.234917 10.254465 9.908558 4.415692 29.770687 26.23325 19.851892 21.848665 6.23428 -12.543839 1.7773021 28.448038 53.004883 24.89868 -19.22176 9.055799 -4.5846 4.705302 26.274153 10.6670265 -12.13293 -14.820018 -22.414932 -5.2356477 26.477543 -29.623095 -10.893771 38.32068 -16.8434 -3.5890462 16.909214 -20.55332 49.410072 -64.04733 -23.134396 -37.927242 26.758495 -12.236217 41.756573 3.1090524 15.974406 -7.6425586 -9.643539 9.36399 -3.3014593 48.65128 1.5517721 -62.178936 -31.997595 1.2785338 -4.314267 1.2445834 -18.278688 40.758217 5.2382417 2.0199318 -20.809805 -24.940516 11.132157 35.138813 13.47704 -20.400604 27.855946 17.307224 14.707096 20.377329 -54.108288 -26.375422 3.967313 -15.574288 -36.521572 8.443631 -10.230961 16.570002 -12.222469 25.782448 9.8643875 57.593098 -27.156042 -0.70379955 -0.24300808 -1.9265276 14.728586 57.561493 66.070946 -13.154514 -28.103485 29.060831 14.229006 -15.760476 0.95032245 3.02978 3.4620967 54.526897 -21.970509 -22.327078 -5.529853 51.777565 16.459412 51.15039 -30.07262 83.24549 -19.113024 9.965796 -81.07028 -7.2681155 -15.881653 44.097546 29.848734	Alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(4-) is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GQ1b (d18:1/C18:0); major species at pH 7.3. It is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1)(4-) and an anionic ganglioside. It is a conjugate base of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).
6452296	5.2966228 7.4898467 -3.9048352 -3.6274972 -6.4991746 -8.253228 -6.219788 0.554727 1.8575258 9.616263 7.4216924 -7.310276 -0.20773259 9.644068 1.9442167 -0.8201857 12.336493 -1.6356542 -11.5025425 7.4907923 -5.6413217 -10.562037 -9.210499 -2.2943053 -8.895713 1.4460152 1.3147645 16.259342 -1.7262081 -8.102162 -0.5616886 0.67466104 -0.6265564 8.150411 10.109617 1.6201152 -1.7835042 7.318616 -2.9827836 2.858956 -6.0424237 4.7391806 10.9945 -2.6094186 -3.384328 -3.1511183 2.235905 -1.7104304 -3.5174375 6.6825275 7.6394835 -5.217317 5.5070977 1.6010487 4.710635 6.1529374 -0.20775644 4.2265315 -2.3971198 -0.008572429 5.8502903 -6.6963916 -3.684858 11.289377 -5.971685 -0.22158459 3.9115672 4.5710983 4.7489963 -2.6037765 -2.5013914 4.3446126 -7.8413677 0.33432874 3.9282713 -6.751772 -5.9420967 9.258815 5.064377 5.911527 -5.1477313 -4.6197267 -1.4070382 8.731391 2.955012 -7.53434 3.80149 -2.3196924 13.258484 -6.0847435 3.6158705 0.44881815 -2.275146 5.1433806 -4.03679 5.2673845 1.4835926 -0.806221 -3.740897 -3.986466 1.0589705 -10.528518 -10.854214 -1.9498444 3.5474484 4.1003284 -7.857223 -11.16503 -5.744352 9.961607 -9.197545 2.4910011 2.4187462 -0.12641855 6.3778844 -4.992033 0.23628622 0.80264354 5.390892 7.904183 3.4094434 2.6122477 -4.390169 -4.6837745 7.9819856 -12.091365 11.895858 5.895186 -3.7157423 9.658506 6.0014696 2.185693 -11.186797 3.271242 10.277997 4.146672 5.7139273 4.321761 12.4179735 9.439354 -6.185677 0.44375128 -0.8746885 6.318511 3.3624566 -9.135751 -6.3570824 5.8321376 -5.7845926 0.9260856 -3.0557265 -2.1154299 -9.523616 1.190829 4.612432 -1.7113072 8.902961 6.1653075 8.7858305 -4.200174 -10.940347 3.4610581 -7.8704343 -5.316372 -10.074734 -4.4335775 10.539115 4.182832 -9.050101 -1.7011576 0.64760935 5.00337 2.3264723 2.9249244 -2.5686224 -3.6196566 3.873073 10.768505 -3.1672668 1.9142164 -0.75298357 4.8837037 -10.293043 0.59742564 6.1058474 0.24511516 -5.8321886 1.9801196 2.4825385 3.5417686 9.539638 8.532333 6.6914086 -6.422341 0.9546444 1.1145716 9.444507 1.3083543 1.7996905 2.7192273 -0.56289726 -1.1159419 5.809734 8.820865 4.239294 5.444009 4.967556 0.7292163 3.3024142 8.244607 -0.047067374 0.3718282 -3.5476236 -7.1205764 4.9470215 2.0606363 -1.8046275 -5.4850616 1.4885525 2.1171062 4.1608458 -2.5019858 -6.6880655 2.947018 -2.6595285 -5.9135985 -1.9416913 3.222644 -1.202283 4.563744 1.0357686 0.4475306 2.5726862 -5.005411 2.6774967 6.3655124 5.7256074 -0.5044451 -2.6624196 -8.461525 -5.047248 -0.6138647 -4.7616496 2.1359918 -6.022941 -5.273731 0.81301254 5.1841874 -3.3418343 -4.85795 5.0197616 1.1196132 -4.348464 1.515356 -0.45180702 6.7500343 7.1481233 -4.4430847 2.2688637 0.42871693 -5.569457 -1.7332804 -4.658705 -0.63186926 -6.053527 -3.4158626 1.1996174 -2.6694808 5.1049376 -3.358413 -2.9461613 -0.3007155 -0.7746441 9.587819 7.983491 -1.2066135 -3.4693646 -2.6963956 -1.8643346 -7.4920034 -12.274906 -3.0823815 1.2594697 0.73777765 0.9232966 -7.446374 -8.776992 -1.9731343 9.911611 3.146459 4.6577363 -2.2110615 13.292723 1.2326254 -3.2081063 -11.751357 3.685975 -3.5999477 3.1951394 7.029374	6beta-hydroxyprogesterone hemisuccinate is a dicarboxylic acid monoester that is the hydrogen succinate ester of 6beta-hydroxyprogesterone. It is a dicarboxylic acid monoester, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid ester and a hemisuccinate. It derives from a 6beta-hydroxyprogesterone and a succinic acid.
288	0.3341054 0.73775744 0.05847171 -1.8355571 2.012821 -3.5952265 -0.46100786 0.71190774 -2.0350156 1.412758 2.6629333 -3.6253843 -0.35936055 2.8927877 0.038725376 -1.7994208 -2.0905957 -1.0318329 -6.413536 1.7062658 -2.4508255 -5.1023016 -0.88744205 -1.9852393 -2.3049889 2.4377444 0.4185515 4.222411 -0.6419373 -4.7087774 -0.93543947 -3.8345773 -1.4229403 1.5578938 2.0362747 3.2800145 -1.0091201 5.8799143 0.21936457 4.097835 -2.3432727 -0.9394645 -1.6359318 0.31547326 -4.390185 1.561592 1.8494483 -1.0385464 0.5020581 0.6696956 3.0471609 -0.26337814 3.5952084 -0.5571279 3.4496064 -1.309858 2.3244498 0.5139892 -0.94211245 -2.3672695 1.2574577 -3.6887636 2.8058572 2.360071 -0.54736304 1.2270238 1.7070582 -0.48399454 0.8932783 -2.5046 0.32513165 2.094683 -2.957688 1.2512957 -0.5672569 1.183355 -3.5055246 0.35599998 0.6556748 3.3279474 -1.5868988 -0.7741493 -0.72059673 1.872781 1.1092241 -2.0857155 1.6119437 2.0137007 2.5939257 1.0177457 -2.7136183 0.79377186 1.2927117 -0.2514566 -1.4479584 2.5999045 1.2638986 0.8581213 0.03110364 0.6793847 1.5134225 -0.53444904 -0.38808793 -1.5316981 -3.9819002 -0.094996616 -2.0027966 -1.9474204 1.8235399 3.4344463 -3.6663046 -1.2655327 -4.808962 -0.601603 2.6608176 3.31495 0.84736574 2.230194 0.90152675 1.3353516 3.860978 -1.0183408 -1.9306769 -0.07577559 -0.43060455 -6.963775 4.444174 6.01506 -1.3890862 2.1537302 3.1115994 -1.997128 -2.50341 0.4308731 1.2743088 1.1563599 0.4332389 -0.51381505 6.4509754 -0.0221771 -2.8191538 0.7840725 0.03993298 2.0786812 5.3813543 -4.213572 1.2729564 2.4388711 -1.9077728 0.34967157 1.2188069 -0.6508603 -7.0905995 0.7747038 -1.1764041 2.063194 1.3831136 2.7678804 4.9646387 -0.42015755 -2.7617037 4.027218 -1.0617174 -3.6790183 2.5834754 -2.613364 1.4410735 3.6574738 -0.0578627 2.8576515 2.3265455 4.912953 1.5276232 2.7793021 0.5719707 0.86897385 6.898901 2.203681 -2.4423187 -4.547746 2.256748 0.5903125 -2.991211 -3.5396035 2.77072 0.3806716 -5.525144 2.4940233 0.59783053 2.9468818 5.6475215 5.7831693 -0.26320955 -1.4078299 -0.49962443 0.26943082 0.52253383 2.8100824 1.0121484 -0.3755268 -1.9066882 -0.74468195 0.7057932 0.034307033 2.0062973 -0.028124414 0.9751715 -0.63097364 2.737572 1.5735338 -0.3889432 0.15368602 -0.5088749 -0.58718985 -0.8201519 0.66238695 -1.7403911 0.549175 2.5394113 -1.13855 -0.093711965 2.5841868 -0.9757033 0.8042916 -4.57363 -2.092834 -1.4724813 1.2066331 -0.41785473 0.89059556 3.2850525 2.427195 -1.520124 -2.9279761 3.5148478 0.042192817 3.0875187 -0.8487124 -2.677577 -0.6932516 -0.0077465475 1.1768544 1.1861008 -1.3864352 2.8721488 -0.2971496 -1.6033747 1.5517076 -1.0568994 0.16860497 1.5343208 4.129282 -0.02701912 1.4518517 -0.8389727 -0.32949314 2.9777656 -0.4079049 -0.79166615 -1.6900144 2.7691088 -2.9031427 0.099112734 -2.3790472 2.7730126 2.3109975 1.2563099 -2.44456 3.07493 -0.71620464 -1.7399325 0.35119316 2.7042353 3.5041547 3.0245247 0.9312079 0.5187849 -0.8031188 -0.6577629 -3.4093616 -1.8159066 -0.37668526 -0.673957 0.6998763 2.3085048 0.41861305 2.5270047 -0.3064457 0.7856606 -1.219293 5.13769 2.2269125 2.7945898 -3.1057503 0.51300836 -5.432946 -2.501202 3.5230348 3.006243 2.2763674	Carnitine is an amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4. It has a role as a human metabolite and a mouse metabolite. It derives from a butyrate. It is a conjugate base of a carnitinium.
135543537	-3.347188 3.247416 -5.7002287 -3.1567245 -0.78878736 -5.05042 -6.57167 5.273294 -4.587043 3.1908705 3.072271 -8.339773 1.9447491 10.21127 4.2586746 -1.646095 4.797518 0.487863 -12.602671 3.195036 -6.1065693 0.04761952 -0.53965604 -7.7476993 -0.21301904 -2.0190914 -2.5528326 9.20127 -2.4959164 -4.7286973 -2.2723672 -1.4895504 4.45463 3.420702 0.27790242 4.3260746 1.7013903 2.014473 0.48226255 -0.8227843 -1.2271497 0.5019682 -0.91665614 -5.9579763 -2.986471 -2.3949213 8.429368 -4.0648885 -0.022621885 3.1061208 6.9766045 -1.8982793 3.646384 6.196722 -2.3734994 -2.5369155 -5.2853975 -6.950535 -5.588288 -1.5006104 -1.0670244 1.399783 -0.03897245 0.7299161 -1.4891717 3.1488185 -1.0387479 -0.059042808 -2.358277 4.883915 2.039504 2.879113 -3.3416276 0.16349502 -2.9145162 -2.6606922 -3.4141061 4.4529533 10.534063 7.487994 1.8425331 -4.524189 0.3240626 2.8842635 -2.4748862 -3.1696413 3.377532 -1.8289464 9.187523 -3.5693498 -1.3509799 -5.25446 -0.24746399 -0.64742273 -0.3948201 4.0813475 -0.30925593 -1.8340889 -4.5175366 1.3935899 -1.9541934 -3.538722 -6.7866573 -2.837635 3.5861511 0.7765182 2.8856878 -3.7676942 0.9300324 4.0567827 -3.9995668 -3.3510854 -6.066296 -3.0718741 6.5287013 -4.025645 4.7825713 1.1247907 3.0454965 6.748701 1.5858624 -2.877146 -6.8878837 -1.909175 7.5691733 -7.69218 6.6352773 6.3426113 1.2518245 4.673887 7.5872245 -2.8244836 -10.448134 2.603743 7.6613364 3.0382228 -0.53564787 -5.5951843 4.2953825 6.987231 -4.6667194 -0.81328654 -0.5010273 5.4595857 12.136115 -6.2701077 -2.7955964 4.968992 -8.392138 1.3225558 8.018924 -5.866461 -15.887672 0.59028846 -1.3952228 -1.7639704 5.4075446 1.1497741 0.14167155 -6.2311606 -1.0419558 -1.0531709 -7.3370605 -3.0504196 5.309103 -4.8935804 9.945085 4.8443666 -3.0158536 -3.3323607 -0.58295864 -0.27949157 8.792484 -3.1567273 5.455685 -5.4242897 4.963745 0.70450747 -6.182941 0.22217223 9.003835 0.10370296 -3.337163 -3.3539295 5.7121844 -1.1959419 -8.5746565 4.584235 -1.5907433 0.60949254 10.119828 -0.98685104 -0.4760889 -2.254657 -7.7709737 -1.4736433 1.9788765 -2.6647375 -0.6455547 -0.9500424 1.9951637 -11.4347925 3.7701728 1.949862 0.5765564 1.0232202 -0.08777057 -4.521473 6.4772964 3.8462548 -4.01478 10.718244 3.5765057 3.8442047 7.4638944 1.271937 -2.0344083 4.0527854 -1.4588091 -2.0048873 4.1829634 -11.185179 -5.967328 -2.5207167 -9.557194 1.2516435 7.3997755 -6.6055813 2.0938897 -5.861704 3.2153704 8.942891 2.8126698 -1.3593645 -1.9044206 -0.5013244 -3.106452 0.685562 2.383609 -0.018003702 2.9648292 -9.433474 -3.6838408 1.3497428 -0.5843023 -2.4341214 5.9704943 0.688995 -5.012564 4.5774775 3.4095452 7.464853 7.6349506 0.045356885 -5.711583 0.63455516 3.8296323 -7.8592873 2.2518313 -7.1670856 -0.4745381 -3.1256127 -6.805305 1.6437875 -9.707939 0.1752041 -3.0346816 2.4562218 1.4264988 4.1285224 2.7790914 -4.0674405 1.9814425 12.5661545 11.464866 -6.720202 3.898101 6.835837 -0.932394 -2.8457878 -10.126327 -9.340146 -9.616262 4.910437 5.157173 -5.2539177 4.0900507 -1.4282697 4.395935 -0.49417385 1.7631998 0.9643737 9.155822 -6.5111456 3.2433052 -5.3106985 2.6547613 3.31761 2.9279177 2.6576471	4-[1-(benzylamino)ethylidene]-2-(2,4-dibromophenyl)-5-methyl-2,4-dihydropyrazol-3-one is a ring assembly that is the 2-(2,4-dibromophenyl) derivative of 4-[1-(benzylamino)ethylidene]-5-methyl-2,4-dihydropyrazol-3-one. It is an enamine, an organobromine compound and a pyrazolone.
115245	7.019312 5.8519773 -1.577385 -5.646856 -3.5863562 -7.6472383 -4.369337 1.8079182 0.3743767 9.400691 6.8128495 -8.178274 -1.2165431 6.8077745 0.72296727 -0.72575295 10.122938 -2.9646919 -10.396706 7.757642 -9.659405 -10.111965 -9.70336 -4.945796 -10.219595 4.7774787 4.4060636 16.918493 -2.3099968 -8.818357 0.9421945 2.0737712 -1.5977141 8.855385 12.058663 1.2742348 -1.9547327 7.3849225 -5.0328083 4.1898093 -7.6666756 0.85175985 10.627612 0.18222603 -5.0609155 -2.097009 3.4032538 -0.74097353 -3.0372496 7.566004 6.49138 -2.7245808 6.27719 -0.028658628 4.2250385 5.57971 2.5289023 7.435863 -1.1208478 -1.542315 6.7504187 -9.073273 -0.2885187 12.25484 -4.9365997 -1.8684616 3.8072135 4.6000185 3.9346623 -4.221407 -5.022841 4.283671 -7.404755 0.58430916 3.2621925 -6.9729705 -3.7767823 8.586702 3.8836598 4.537521 -5.69896 -3.987821 -2.436649 9.686142 4.427433 -9.387836 4.631548 -3.106957 13.86423 -5.7492967 5.003526 -1.1469307 -3.0371373 4.640358 -2.637361 5.388468 -1.4014822 -0.36760664 -4.478969 -1.4255359 2.2189612 -7.61466 -10.67469 0.009954266 5.663356 4.577044 -10.471213 -7.6060224 -7.0522313 10.63457 -10.531751 2.6283336 4.5604825 0.13380969 7.0363283 -7.518845 -0.41742843 1.3810592 5.4367843 9.963658 4.637254 3.3100927 -5.2148857 -2.7022746 7.0643077 -12.200971 11.97294 6.4436035 -6.2676897 9.008874 6.4324284 1.7504245 -10.75335 3.436739 8.892574 0.608717 6.242863 4.2176285 13.170286 6.8045807 -6.767054 0.83950573 2.164731 7.193522 2.1268394 -7.5340724 -7.3328385 8.210726 -6.74023 1.1332879 -2.8715465 -2.2833614 -6.909352 3.3111784 4.7982035 -2.8075528 8.793925 6.3637156 9.434113 -3.9772003 -11.804072 1.3549159 -8.227922 -5.9526315 -11.325504 -5.24115 11.496835 3.2939355 -6.6622643 -2.3836608 -2.7041519 4.1328874 2.462078 2.3360152 -3.4065018 -3.6204352 3.2824185 12.095321 -5.6588516 -0.9820575 -0.70541835 6.016705 -7.9620185 2.3905704 7.73472 2.2584155 -0.82303536 -1.8967547 3.9318788 5.9067044 9.800077 9.410496 5.330068 -8.39761 1.3216532 3.591221 7.5797434 2.8104115 3.9862618 3.1972039 2.2233553 1.9228308 7.2822866 9.005699 3.9759188 4.519978 3.9800391 1.1645321 2.4545486 7.5540924 0.6629603 -2.0999978 -5.8440604 -7.2626047 3.3131928 3.5182269 -1.4055889 -6.225749 -0.12150797 0.37753677 5.1205077 -3.7083445 -5.695139 2.3197973 -1.0826073 -6.575767 -5.6123013 3.1252048 -3.4019794 8.061555 -1.5190786 -2.344583 1.3331238 -1.3022223 3.0890205 4.426687 6.0512905 1.3663721 -0.7763008 -7.7372136 -5.352011 -1.4838486 -3.8962934 2.3880994 -4.7557945 -1.6424317 -1.550686 4.4091663 -4.4053755 -4.7647686 7.0847263 0.9984283 -2.4397283 4.4727507 -1.3521984 8.052208 8.524881 -5.3164964 -0.23681043 1.6278477 -5.4707336 -0.77867305 -5.084098 0.11298122 -4.717264 -3.0381563 2.7205691 -2.7150738 8.095452 -2.3815632 -4.0998173 -1.7342482 -1.9253685 6.669414 10.4409895 -1.0741383 -3.070735 -4.0130157 -3.0506237 -7.786778 -10.133686 -3.0154874 2.6911836 -0.11935572 2.3296082 -8.712282 -12.312132 -2.4976337 12.1474495 2.9734209 5.9914 -3.4459746 14.211698 -0.82757556 -4.4007516 -14.430937 1.9499002 -2.7052495 4.2484055 6.598747	Glycolithocholic acid is the glycine conjugate of lithocholic acid. It is a bile acid glycine conjugate and a N-acylglycine. It derives from a lithocholic acid. It is a conjugate acid of a glycolithocholate.
521293	0.32145336 0.3374698 0.0052567273 0.58754534 -1.1747856 0.5354929 -0.033579975 -0.33778787 -0.5282179 1.093469 1.0224075 -0.07569163 1.2440902 -0.35368133 0.51314425 -0.90761125 -0.40129626 -0.26054588 -1.1497958 0.7516464 -0.52605814 0.57046956 -0.9969796 -0.37548807 -1.0572118 0.09594228 -0.86844033 0.56584924 -0.4033355 -1.3587627 -1.0636551 -0.49906525 0.2547069 0.7343342 0.89150965 -0.72518075 -0.3045473 0.6116049 1.1460136 0.05260615 -0.55904996 -0.7345654 0.4137383 0.28724042 -0.3096552 -0.12034841 0.73251206 -0.9565662 -1.476379 -0.9589956 1.470185 -0.7827361 0.6829249 0.6027388 0.54596925 0.29925182 -0.41310397 -0.38181633 -0.2744287 -0.09817302 -0.00568947 -0.32417104 -0.45549375 0.8751269 0.11993933 0.7851896 0.22921108 -0.37094495 0.23335278 -0.6190779 -0.12995175 0.80283064 -0.63834935 -0.3278407 -0.6520928 0.0090651065 -0.7217057 0.3959801 0.05329951 0.75227356 -0.19689557 -0.03885426 -0.37273806 1.2707558 -0.58413076 -0.8147566 0.36513352 -0.089506626 0.9329237 0.14951894 0.14632337 -0.36883676 -0.24758974 -0.33572954 -0.64077336 0.16196437 0.9551336 -0.98539937 -0.09042317 0.38519296 0.97909665 0.2332393 -0.17188151 0.02845116 -0.264732 0.12586904 0.79981345 -0.44586208 -0.11297257 0.93034184 -0.31499565 0.58307326 0.05356381 -0.41759738 0.31072432 1.1522734 -0.45446864 -0.87424016 0.5517341 0.110521674 0.00074085593 -0.62375724 -0.48105043 0.11461641 -0.24310994 -0.8563715 0.30295095 0.8546405 0.80284107 0.29038414 0.21669585 -1.3196919 -0.15191503 -0.44645596 -0.3252111 -0.27730587 0.7511222 -0.6060516 0.24881503 -0.50165355 0.10592812 1.408465 1.0774109 0.27646995 1.1304119 -0.15815318 -0.7661574 1.0974643 0.35622546 -0.028564207 -0.09676142 -0.3294858 -0.0046275742 -0.009296 0.26288563 0.6340627 -0.40863878 0.56809926 -0.5571071 0.60036516 0.27630422 0.5433732 0.18233663 0.8207596 0.11905728 -1.2829837 0.89624405 0.6591194 -0.32784754 0.5286011 -0.36273438 0.1276721 -0.118741244 -0.18171357 0.73416847 -0.43594533 0.71781623 -0.31198987 0.42485994 -0.67965466 -0.16929212 0.5867094 -0.1530675 -0.9485656 -0.16564775 0.52470815 -1.6252671 0.2711448 0.65884304 0.5691936 1.2578038 1.4282522 -0.35926276 -0.0070651844 -0.26219043 -0.021795437 1.0900732 -0.011399965 1.087458 -0.07553318 0.10743847 -0.23128544 0.9216846 0.4997096 0.63487947 -0.35029572 -0.07099684 -0.49784595 0.3615533 0.33443445 -0.8668335 0.95608526 0.52275795 -0.52832484 1.3238046 -0.019466236 -0.4957388 0.9204586 0.8018265 1.2995526 0.95729077 -1.2510027 0.49939623 -0.01253996 -1.4309278 -0.24359702 -0.0022581741 -1.1082243 0.083738305 0.7172865 0.35462958 1.4891725 0.6525833 0.2980668 0.6552301 -0.069988444 -0.540173 0.56998944 -0.1497667 -0.2721948 0.930565 -1.5097436 -0.33000952 0.08242562 -0.89893335 -0.23715614 0.6992164 -0.065246806 -1.1928079 -0.01891832 -0.2157055 0.004570186 1.4049351 1.0403354 0.36798984 0.50376886 0.12916918 -1.0833325 -0.0018479079 -0.56504637 0.1349715 0.48846447 -0.58801794 -0.8527691 -0.14405371 -0.83265924 0.045797914 -0.20458849 1.0905676 0.111487865 -0.8081042 0.0020395443 0.3403268 1.5749578 1.0194514 -0.77718246 1.0023177 1.2903515 0.01985139 -0.75303376 -0.24846311 -1.2590421 -1.5945215 0.5869716 1.2866076 -0.44230428 -0.7173548 0.37533772 -0.080265306 0.9564386 1.4248735 0.41195166 0.6020725 -0.4789879 1.1074758 -0.031091213 -0.021401621 0.6090331 0.7409908 -0.3881295	Fulminic acid is a nitrile oxide resulting from the oxidation of hydrogen cyanide. It is a hydracid, a nitrile oxide and a one-carbon compound. It is a conjugate acid of a fulminate.
123131535	0.901966 1.2837282 2.5233624 -4.133118 1.2479837 -5.274401 -1.3725942 2.4930444 -3.3690186 3.0388856 4.160642 -5.776452 0.31797838 -1.6991094 -1.2245202 -2.1645796 -3.0010529 1.0470825 -4.2865376 0.4389494 -6.002414 -3.5808256 -3.3468199 -8.565088 -1.138989 6.0947647 1.1834563 4.883998 -2.7208395 -4.2765417 -0.9331789 -4.591701 -0.5665301 4.66391 4.4843993 2.470777 -4.303108 6.8758073 0.14485091 6.140412 -1.5190818 -6.6119776 0.29574496 1.3229121 -5.214907 0.3463158 -0.14696759 1.3953475 -1.6101474 3.8033671 5.5353203 0.3796975 3.6374967 3.6639152 3.9734008 -3.717335 2.393048 -0.5639374 -0.76271397 -0.93445075 -1.5682254 -5.4106874 1.2726494 6.8776937 0.5424913 0.8952078 -0.47544205 -0.35613483 0.27932602 -1.0385505 0.17156793 0.48867822 -3.1002467 1.3644422 -2.6388571 -0.08857107 -1.9469844 0.30530673 -0.7399891 1.3667954 -4.6325397 -1.3215368 -0.47336048 3.8612313 1.6889544 -2.0969398 1.1618032 3.0326557 2.816865 0.20566158 0.20724863 4.4150033 1.7325407 0.33960998 -1.8731991 -0.32991228 -0.23760504 -0.8339038 1.2178121 3.1468318 2.229768 3.4824324 -1.8907588 -0.501394 -4.0252924 1.093799 1.0848664 0.5440506 0.99355114 5.2740173 -2.4389668 0.7436514 -4.555055 0.17166314 1.2639579 -1.9672887 0.83879066 0.9938624 4.9280257 4.390406 5.601381 2.217557 -4.005841 -1.07496 1.3251758 -6.540928 5.481718 5.822483 0.25104904 1.3557769 6.560003 -2.4252827 -2.8601632 3.3072817 1.8429651 -0.5648647 1.9758496 0.7833735 7.7663574 -0.77951014 -2.8054688 0.08511748 1.9284985 5.573797 7.1295667 -5.846302 -1.0571179 5.8419557 -3.7489097 1.3049663 0.2435629 1.374336 -4.375414 0.40098512 -1.4123185 0.5222852 2.627836 4.5692654 6.339933 -0.25634554 -6.4078307 2.3168747 -2.0722075 -5.5730886 3.1163604 -2.2779744 3.2574692 5.160725 -4.1057086 4.42545 0.6552963 4.3251333 -1.1883631 -0.25857034 0.301545 -2.0141277 7.9611835 3.162694 -5.745488 -9.126595 3.6646252 0.8786861 -2.2586148 0.5829362 3.6599581 1.5472167 -3.3169677 -0.61865664 3.6934824 5.65666 3.7284384 7.623459 -1.7915031 -1.9978876 -3.7749271 1.65778 -1.0409201 3.002026 3.7715983 -0.11525801 -5.123668 -0.9012833 1.6543827 2.8960733 -0.61347103 -3.5711083 1.8266966 0.38996926 1.3980905 1.0632507 -3.0317893 -0.6682731 1.5341791 -3.3256922 1.8262784 0.47199574 -5.3056955 -0.6337416 3.8357797 -1.1533086 -0.9454856 3.6587362 -2.522641 2.022893 -10.71301 0.3627134 -2.079313 -0.8409936 -4.49419 5.0238395 -0.41153246 2.8753936 -4.467311 -2.5212793 2.0023687 -0.16622452 5.6132483 -0.17206155 -0.19801635 1.9795041 1.9940428 -0.37794584 1.4785712 -2.2678924 1.5344232 -0.5231091 1.5217297 -0.63030934 -4.025473 3.632083 3.993859 0.13365619 -0.50491935 2.667343 -0.32552758 -0.8625742 4.2106104 -7.0376616 -1.461646 -1.6876328 1.9656208 -2.9706066 -1.0296587 -3.2106073 2.9172242 1.5004903 2.9876606 -2.1393282 7.2645674 -1.1210105 -2.9371555 -1.6049354 3.2583103 4.164579 3.28889 2.618714 -0.12820745 -1.9222882 0.77617204 -4.316383 -2.8350697 -1.9116433 -3.8973112 -1.0225853 5.468481 1.9464948 0.45914698 0.7209962 3.6755478 2.2137492 8.053993 2.6284974 2.8263195 -1.9040961 0.78033984 -4.4859343 1.3998102 0.11644629 4.245598 1.7933233	L-hexahomomethionine zwitterion is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-hexahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a hexahomomethionine zwitterion.
132472323	6.1107063 12.31152 0.9709701 -7.935961 -3.6188674 -9.529314 -8.300091 4.2109833 -11.281867 7.397091 12.8472395 -8.879184 4.625705 5.130296 3.268831 -5.977462 5.766613 4.564741 -18.22948 5.9825377 -4.9839153 -7.1746287 -2.0397375 -9.966798 -8.328602 5.10012 7.5663776 12.324715 -6.484103 -8.962375 -0.20804158 -4.438183 -4.6165023 6.662612 15.447749 9.063222 0.05088965 5.81321 -0.671497 4.7539697 0.35780573 -5.3612013 -0.6832733 0.0584926 -8.297098 5.0501876 -1.3995869 2.3650672 -3.4783049 2.7848923 8.308395 6.676563 4.432067 5.834276 0.8620882 -3.6907814 -2.3598278 2.6678896 2.3507345 -6.5274277 0.885336 -9.104965 0.38084593 10.017719 2.163722 0.5229787 4.7582016 0.056048244 4.234959 -8.99341 8.018135 0.5371568 -7.1311045 1.1495484 -2.8636994 2.352466 -7.020258 7.925078 3.223904 5.555553 -5.1000357 0.7170298 2.1838539 11.3606205 2.3174834 -3.6545498 -3.3783092 -1.3853707 11.990268 -4.646471 4.2909575 1.4643615 7.0638475 -1.4819345 -0.76073176 3.995288 -2.3055954 0.54230446 -2.6807864 3.297675 6.210175 -0.11914693 -7.2450385 -3.9596462 -4.111089 5.507339 -4.74442 4.7141886 3.3086727 5.140691 -5.564761 -1.8714542 -11.961773 -6.407835 -0.4389504 -0.71605444 -9.170106 9.085867 5.996337 11.265031 12.213955 0.23930657 2.30382 3.249456 8.369592 -16.304697 10.472751 12.63096 -5.7724385 6.812828 9.782468 -3.218054 -5.4931245 2.8182638 9.309183 -7.8154798 1.385151 0.16328046 14.68299 2.7778435 -2.4395633 0.6000029 4.252392 6.6380076 9.9956875 -16.210493 -4.868155 7.661363 -6.603818 -2.5561984 -2.1191332 -3.3155413 -11.4972515 5.153709 1.5985013 -2.515685 -0.43260205 10.599165 14.399604 -1.7418866 -10.779885 8.583098 0.9487044 -5.8811417 9.427553 1.2411892 5.7097898 9.879889 -1.9713755 4.9717326 -2.1609945 13.2955885 -1.3719696 2.456035 -4.8611426 4.2654557 14.901041 5.6054935 -6.1254025 -7.3517485 2.5472753 1.2256415 -11.375354 -0.69496995 6.518277 4.1309485 -6.29851 -2.209101 3.6816525 7.1577935 4.7170315 12.517044 2.0810328 -5.255757 6.0759635 7.0867233 8.458279 2.4800227 6.6574144 1.6753004 3.343211 3.5680373 1.2506922 -0.99695736 3.8287597 -4.840516 1.0394942 -7.150358 6.402053 -3.4003704 1.2785609 3.4593005 7.9119554 -6.6150084 4.604287 -2.7129405 0.41378912 -6.3899145 7.0685215 -4.2937837 -2.5272932 8.796542 -4.1954412 4.1958637 -14.613699 4.1951404 -8.943212 1.1692048 -4.2260766 8.001095 3.8470454 2.9656355 1.220728 -3.9681563 4.909999 -5.264857 4.6730895 -4.6812267 -8.115298 -10.988107 -5.3285484 -2.8618057 1.8685286 -6.2809696 2.8043363 7.449639 -5.418058 -1.0698636 -5.1750464 8.907757 8.62224 3.3539667 0.756928 4.225788 2.282258 -7.0709815 10.289748 -0.0055835843 -9.936607 -4.854301 5.9484425 -7.1545343 -4.2065787 -4.4924517 1.4587001 5.023864 11.670093 -2.4916701 8.99486 -3.170672 -3.2318678 -3.367598 -1.380966 1.2988198 1.6835893 13.014849 -1.0351453 3.3607018 6.696147 -4.0718946 -8.959538 8.12292 -3.1115258 4.7121186 9.45668 5.6256223 -0.7416486 -0.4058536 9.69259 8.057075 6.4673405 2.2282221 5.2452617 -3.5473468 -0.17692192 -2.7044008 -0.87470645 3.3317297 4.77662 2.792519	(7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid is a docosanoid that is (15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid carrying three hydroxy substituents at positions 7S, 8 and 17S. An intermediate of specialised proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoate.
53957446	2.5649881 8.374867 -2.2188268 0.3123741 -0.098559916 -7.577661 -0.51782626 6.0400066 6.492531 1.7445118 3.7554696 -5.5754375 -0.7451328 11.069832 0.55550116 -1.3749628 4.4327326 0.11837715 -14.645749 7.3908057 -4.905451 -6.9819465 -7.172371 -3.1486251 -6.4003773 -0.50275743 -0.17058915 6.4772215 -1.4374741 -4.6342854 -0.15702668 0.99008524 3.9491968 6.3341355 8.519956 2.5712304 1.6594644 4.2304616 -1.7730373 -2.912546 -3.3550792 3.0852058 -0.0300681 -2.9307804 -5.1184206 0.93818843 3.339495 -0.28758118 1.0806482 1.9051987 5.9938846 -3.3739522 3.2434607 3.9226713 4.8314915 -2.7851033 -1.8553762 -2.326729 -5.4450517 -2.299366 1.2643168 -1.5048842 2.2339106 7.140261 -3.5111835 0.08440466 -0.15485784 3.8019075 1.9145713 -0.9606484 0.8637884 2.4323368 -6.417088 1.3522493 0.12932557 -0.60849774 -7.078755 6.571096 3.7349663 4.1030416 -2.2206938 -5.6975036 2.0218143 2.709557 -2.850254 -1.1720655 6.5423117 1.6289763 6.206556 -5.6124973 -3.2472131 -0.52737564 2.3765357 0.3594466 -3.5340555 1.9010692 5.663147 -1.328593 1.0505857 -1.0898494 2.2437334 -0.27686027 -8.647674 -1.706913 4.2181005 -0.32877082 2.292403 -1.314467 0.3054741 5.7601914 -4.5534005 -1.2084941 0.07395226 -2.1059237 7.4262953 -3.7103055 -0.26228526 -0.16299547 5.9086914 4.5792203 5.623686 -0.36477172 -11.821991 -1.8140653 4.9793787 -7.8385835 10.792193 3.9827793 -1.4231358 6.5919166 4.0514503 2.3098311 -10.128712 7.3360953 13.958187 1.1038508 7.6882 0.4870551 7.637692 9.895668 0.56869876 -1.6022556 -0.19344726 4.4843373 10.813812 -3.2284732 -3.913914 10.623167 -7.6611066 1.291627 6.456475 2.1489067 -13.112626 -1.2158632 -1.6306415 1.5147893 9.699952 6.103528 6.438277 -5.199851 -6.2156515 0.058056016 -11.798344 -0.9733262 1.3038312 -6.413878 13.640705 4.054426 -5.6825867 -2.3013008 3.1702056 2.2008274 6.6235266 -3.1358173 -0.38359293 -1.3639356 7.943402 4.064651 3.4207416 4.5527287 -1.668609 0.10810825 -2.7560463 -0.30371907 4.698454 -2.9827163 0.95442 -1.6175666 0.66757095 -2.713757 6.4854803 3.9569106 1.2277591 -1.8896903 -1.6148988 4.4845433 0.3742982 -3.0152447 -3.0305595 0.63527507 -0.57176757 -3.9553654 4.563202 5.012836 3.845485 4.3533306 0.781294 -3.139883 3.9117818 5.4229617 4.1837697 2.2679343 -1.3768877 3.7750103 0.6450713 3.7364566 0.89433295 3.8280387 1.0939314 -2.2327745 -3.0083554 -7.350908 -3.3937876 2.1155174 -4.7219996 -6.4284863 -1.9132121 -3.8642685 1.4283553 -3.738401 0.4081111 3.4463236 0.7262987 1.3177617 -2.751171 -0.07444178 5.2886157 -0.46577278 -0.9991607 -2.272636 -0.012386359 -4.983965 -4.102365 -0.42363715 3.8035176 -0.97418576 2.2155123 -1.2090404 -0.58136004 -1.6150633 3.9305103 2.622785 1.0245568 1.0246382 -0.4973116 4.1660047 0.6900973 -8.696488 -2.4075081 -0.75616527 -2.5486474 -2.632694 -3.220851 2.147766 -1.1656784 -1.7795357 2.0625618 -0.5686218 1.1412395 -0.36323974 1.9900687 2.3252778 2.8396213 -2.6811543 8.063362 3.1671755 1.1725004 -5.3195786 0.28509122 0.09577181 0.5274799 -4.5424356 -3.4928951 1.4485083 2.9150064 -6.8643966 -1.5033482 -2.1820114 3.868902 -0.82189643 0.09017895 -4.4844246 9.0223055 -3.1940918 0.6213257 -6.059928 -2.2901635 1.9537026 1.9219056 3.4176283	6-azathymidine 5'-monophosphate is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl-1,2,4-triazine, a 2'-deoxyribonucleoside 5'-monophosphate and a nucleoside monophosphate analogue. It derives from a 6-azathymine.
135418940	1.0350945 8.161968 -4.852523 -0.3345536 1.1581439 -2.840302 -8.641006 0.45704556 -3.5197957 3.5826292 5.757063 -4.6588645 -0.40894467 12.657858 -1.3003879 0.86389166 5.976658 0.49832714 -8.077705 6.246489 -8.158064 -0.5059663 0.35473442 -5.4889007 -3.6981664 -0.8274713 -0.80532795 5.443266 1.1103507 -1.2157352 -1.8530223 3.00698 4.648328 7.2736225 1.663918 2.8490067 5.8122406 0.2792645 -2.08479 -2.4210997 -1.936815 1.1899419 2.3648968 -2.2722855 -4.352979 -2.6472616 7.4917417 -4.5932856 0.16475323 -1.2464219 4.7864747 2.4632714 3.7816153 0.9093318 -3.0654936 2.0951557 -0.07225794 -6.017479 -5.3596106 -1.2871902 1.3989695 0.9776404 0.029105868 2.4889517 -1.3472387 1.6667677 -0.06641032 3.1587682 -0.12969798 1.3053833 -1.6087258 4.587932 -1.1071243 -2.8192697 -1.6115506 -3.440441 -2.4382803 6.2576666 10.091856 2.5347276 4.78112 -5.1541204 1.7484187 1.7033702 0.6601162 -2.3829584 2.3733711 -0.05358892 10.45712 -3.7855341 -5.726438 -9.703476 -0.4542778 0.91941035 -1.6562784 4.3098254 1.2158612 -1.9634702 -4.841432 2.9370809 0.6496291 -6.657327 -3.3036537 -2.595759 3.4718745 2.489123 -0.70745456 0.07000229 -0.62480235 5.2859154 -5.5212502 -2.6053262 -1.6271516 -4.378789 3.9250638 -5.281424 -0.03688079 0.37082955 1.055343 5.267073 4.448487 -4.6252747 -7.76128 -2.9891706 6.4269743 -6.040052 10.239671 5.7343783 0.94665 6.5881248 5.331872 -1.669983 -11.803547 4.194056 9.823247 3.9151936 1.3562092 -3.448661 1.5024195 5.1394563 -1.3851714 0.544358 3.2895498 8.35169 7.325324 -5.354211 -4.671964 6.630458 -7.1596575 2.8533566 3.850521 -4.8666143 -8.6705675 2.7142272 -3.4869082 -4.389494 5.355541 2.6899238 0.27250886 -7.735459 1.4762689 -0.8400733 -7.8642077 -1.208733 -1.080864 -4.932564 10.098309 0.9843074 -0.6049989 -3.5184917 -3.37399 -2.753354 8.937943 -1.9853679 6.243346 -5.151664 4.4959445 0.63104254 -1.8304576 5.2356386 7.670178 0.60046214 -2.3694727 -3.1182327 7.8553047 -2.3904917 -5.6145105 2.7404969 1.1433872 0.19200404 13.689655 1.655498 0.89495224 -6.9173846 -4.250154 -1.5240815 2.538243 -2.2217762 -3.7340274 1.5376627 5.22003 -5.5390887 2.8028083 2.4641871 1.8346552 5.446048 -1.7839891 -3.804662 6.283579 3.5476668 -0.60741967 7.0556893 3.2468483 6.3117185 8.798735 4.993284 -1.5138793 2.6542108 -6.672901 -1.9958136 5.846075 -11.079965 -6.1161 -6.9053354 -6.765372 -3.1679552 4.8436913 -4.690344 2.3175118 -3.7762382 1.7847975 9.04108 3.4186387 -3.007698 -1.352702 3.4020274 -2.450737 3.3730247 3.875413 -1.1970574 1.472895 -7.408201 -4.8871403 4.1727 -2.2909222 -1.6720748 7.106687 4.0492034 -3.9436283 2.0131102 3.504305 7.618722 7.043647 0.4404028 -6.8411655 2.3225412 5.209247 -6.8607826 1.7605717 -6.452143 -4.0361695 0.014246985 -7.6895056 3.8327236 -8.817983 -3.6006863 -0.62501204 -0.09409973 2.4437006 4.129987 2.7930179 1.392306 2.874542 6.6648526 11.712033 -5.4244146 3.4292698 2.1222754 -2.8405063 -3.9838147 -8.577573 -5.187077 -6.7574387 5.759467 2.0772824 -3.359826 -0.69127214 -3.9266148 1.8218514 0.89907277 2.140341 0.9462292 8.1449795 -2.6678023 2.3623672 -7.5656753 0.4697715 4.6309514 1.0005982 3.6352866	XAV939 is a thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group. It has a role as a tankyrase inhibitor. It is a thiopyranopyrimidine and a member of (trifluoromethyl)benzenes.
6277	0.54908603 0.62576336 0.23264694 -2.1469288 -3.1135554 -3.2092557 0.23489848 1.0245622 0.14444345 1.7450111 2.2354364 -0.91187465 -0.14518309 -1.2264113 -0.37785962 -2.6530383 -0.43972957 -1.1935803 -1.7670949 0.41532508 -1.7429106 -3.207405 -2.2264147 -1.9087833 -1.0285085 -0.4537992 1.5690641 2.2298825 -0.5583934 -2.7275326 -1.3882582 -2.6784813 0.3311278 1.4817069 1.5852206 1.3871918 -0.39976868 1.567009 0.80370975 3.0680127 -0.826867 1.1587558 0.6615454 -0.50296617 -0.8056083 1.4922259 0.5703882 0.08487043 -1.213983 1.0645516 3.5545027 -1.0243002 1.7165388 3.0860534 2.5702794 0.39753968 0.9585186 -0.99473256 -1.0852916 -0.34702677 1.6719273 -0.45040396 0.160379 0.86492276 -2.454532 1.5613521 2.4000263 0.06585339 0.69191366 -0.44784766 1.9855577 1.1369386 -3.8617344 -1.3828087 -1.8805115 -1.5093551 -2.6178317 -1.091865 0.5787123 0.22644192 -1.627946 -2.6767612 -1.9952897 0.57289994 1.3820597 -1.3331232 -0.75913167 1.5612795 -0.29847124 1.2177507 -0.90109277 1.0194631 -0.80339587 1.8729652 -1.7737905 1.1733903 2.5522964 -0.68101436 -0.8545663 -1.6093328 1.7903398 -1.6589164 -1.659674 -1.3401812 -2.0704436 -0.5064417 -1.2862662 -1.5817566 0.46454638 1.1233367 -0.9824536 -0.29503566 -1.4789182 0.041320473 1.6702713 -0.4720769 1.114731 0.24129125 1.0559511 1.5073743 1.8920943 -1.0234919 0.12712258 -0.7788329 0.014390051 -1.8229575 3.0477145 2.4705706 0.28734988 0.98601055 1.4242846 0.61664766 -3.585975 1.8227793 1.6153245 1.1940829 1.0566903 0.1209839 5.348454 1.7544441 -0.52871686 -0.8329154 -1.5126479 1.9879556 2.9319909 -4.103141 -0.2867863 1.8877473 0.18525547 0.20414856 -0.96557796 0.28459728 -2.91614 -0.78146964 1.9521481 -0.63864183 2.432829 0.5979837 2.0425758 -0.15962376 -3.9787703 0.8480497 -0.6170619 -2.2048144 -0.073328555 -3.163416 2.3129263 2.3000457 -3.7508292 0.9517328 1.257029 2.4109998 0.8104053 1.3780794 -0.19111782 -1.2604765 2.5738375 4.064657 0.9259884 -2.2292743 1.3243419 0.16895896 -2.6420062 1.0006665 -0.8263246 -0.5911311 -2.7327418 1.8219378 0.6847421 0.71256137 2.726281 3.1572223 1.166778 0.24454981 -1.8686051 0.20559706 2.1785064 0.60609686 0.11949813 -0.41680828 -2.8305335 -0.476623 0.7592398 3.7840905 -1.177666 -0.3443161 2.2006667 0.723831 1.5449569 2.0937335 -1.0124463 -0.41533703 -0.44469413 -0.65978533 2.2082505 -0.27303535 -1.7984478 -1.4225348 0.9204141 1.3255409 0.49146408 1.4607282 -2.636021 1.6630503 -2.3091514 -0.08544297 0.8010744 0.89631313 -1.6702577 0.3459 0.40246266 1.8697125 -1.8990345 -0.7009524 1.5167494 0.43173748 0.975123 -1.511485 -1.2601086 -0.5367809 2.2882237 0.92997575 -0.88988894 -0.80640966 0.7187486 -1.365361 0.9971412 2.096332 -1.3014789 -0.4987034 1.9568876 0.60171646 -0.6495576 1.0180073 -0.6963132 0.0043802783 1.064902 -0.8966385 0.97556674 -1.0998572 0.948945 -1.970899 0.16418633 -0.3793803 -1.0331948 1.2888399 -0.2360444 1.0959793 2.2684476 -1.2755975 -0.08805309 0.3144085 3.1841118 4.1692014 1.3362322 -0.6972464 1.3612554 0.06370552 -0.9005558 0.32688183 -2.4567952 0.658846 -0.6825119 -1.0385635 1.4880804 -1.545416 0.5982462 -0.012739977 0.87706614 0.41584072 5.547579 0.0403342 2.05596 -1.7657826 -0.8293094 -3.5047002 -0.951393 -0.049010098 3.1182168 0.6626774	Cobalt(II) acetate is a cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is acetate. It is a cobalt salt and an acetate salt.
6115	-0.59740174 2.7505054 -1.0613402 -0.8682298 1.4889119 -3.5045502 -3.770085 1.2143952 -2.522678 1.6284485 1.5080037 -1.6637679 0.25141683 1.578061 1.5052623 -1.3332598 0.6325299 -0.10406919 -3.740836 1.3620602 -1.5006552 -0.11408326 -0.10670955 -1.5227032 0.4479291 -0.6232548 -1.2228836 1.5969117 -0.2587716 -2.3123536 -1.0654354 -0.32570925 0.8789768 0.947673 -0.15095836 1.6532767 1.1084414 0.71324533 0.26667857 -0.52509344 -1.5636209 1.3930591 1.5655601 -0.8502513 -2.2315557 -0.98279804 2.6181335 -1.3007584 -0.63350475 0.6464582 2.614893 0.12277646 0.9987235 0.17094448 -2.1367583 -0.46624565 -1.1391307 -2.690764 -2.535666 -0.5931213 0.5816261 0.2593945 0.61472595 0.2509092 -0.72970146 1.3193984 -0.9722324 0.26429915 -1.4248831 1.6559206 -0.05822054 1.6480275 -1.4152751 0.2310079 -0.421388 -0.27697006 -0.9609872 2.1662335 1.5655497 2.8236666 1.432106 -1.3335077 0.4348665 0.32647863 -1.6737117 -0.8070544 1.1323892 -1.3312373 2.3967464 -0.16786236 -0.42266402 -3.1850698 -0.13598533 0.6423029 0.27251142 0.30314872 -0.66183454 -0.3526361 -3.24402 -0.51978785 -1.6703143 -0.7069635 -1.1236063 -0.62174755 1.2753325 0.5645088 1.0050714 -1.9264022 1.3933655 -0.49210274 -1.2449961 -2.3226671 -1.7798252 -1.0703995 3.0867558 -1.1850777 2.3192885 0.5233672 -0.06664181 1.8053234 0.1513245 -0.98710746 -2.3279538 -0.18801029 3.0670202 -1.9238713 1.2587206 1.77621 0.6515296 0.08298925 2.3021548 0.4770191 -2.1037877 0.7584858 1.7902687 0.933779 -1.4570595 -2.074408 -0.638605 1.2424132 -0.025504686 0.10550833 0.29460326 1.222217 4.510662 -1.617342 -0.31670505 0.78505564 -2.5938005 0.8576211 4.7380133 -2.90802 -4.3927126 0.52657974 -1.1935683 0.5907189 1.0240214 -0.7000668 0.47071522 -3.581624 0.33357722 -1.1660374 -1.6711528 -0.874414 2.0352354 -0.887751 4.7064185 1.5571398 -0.5604832 -1.7401836 -0.40848938 -1.6049497 2.8747404 -0.14479548 2.448949 -1.7388042 1.8688346 -0.7616626 -2.1748579 -0.5902389 3.1903408 -0.11922318 -1.7403699 -1.3955442 2.122541 1.064317 -2.8923178 0.4565047 -0.4404194 -0.016020492 3.3587203 -1.3536196 -0.44129255 -1.1649935 -2.942452 -0.6971066 1.3026965 -0.20013112 -0.39610836 -0.73523927 0.20665698 -4.377023 0.82246876 0.83777493 0.7195114 0.227093 0.9238314 -1.4029976 3.18401 1.2308064 -0.5030128 3.8031464 0.47457 1.4932104 1.8862648 0.5421935 -0.9309485 1.7824392 -0.54527754 -1.9383426 1.0652108 -4.6423783 -2.2372503 -1.1588095 -2.998921 0.087608956 2.1397245 -1.3889762 0.4616784 -1.3786213 0.9118241 4.0083227 0.8998554 0.12510589 -1.2195381 0.30379593 -1.1143206 -0.36861986 1.331926 -0.9360174 0.02459798 -1.637719 -1.0183135 0.81870914 -1.2531677 -1.5834876 1.137645 -0.85418546 -1.2741431 1.5407614 0.45397586 2.5998106 1.4778233 -0.44484812 -1.0253149 0.76244557 1.1316465 -1.8420848 0.034389205 -2.5848238 -0.78277165 -0.3728568 -2.6411192 1.692004 -1.601086 -1.4973779 -1.1803476 1.141254 -0.17186444 2.6819801 0.49543446 0.014980927 0.9819186 2.3214746 3.6070502 -1.9973263 1.8751702 1.9032757 -0.008660287 -0.30682033 -1.6672143 -3.3391864 -1.2588477 2.750241 0.78759444 -1.2915812 2.6186543 -0.26268303 0.7586544 -0.9316182 1.0261334 0.50722563 1.8133448 -0.92049074 0.7511246 -1.5422556 0.6651718 0.42742944 -0.55057085 1.0883362	Aniline is a primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens. It is a primary arylamine and a member of anilines.
91847674	-3.0185513 8.719525 4.379175 -3.68725 -2.6952612 -15.382223 -2.1257355 0.109278515 4.2023273 1.8293786 2.9894645 -7.7063937 -7.0382357 6.090698 1.4402864 0.24001886 1.5033848 -5.1878915 -19.404161 8.510263 -7.4103837 -10.399454 -5.935102 -5.87806 -6.0344934 3.3461447 2.1680238 5.2129536 0.25833356 -6.999412 3.0539849 -4.459161 -0.46117058 6.526191 12.085598 2.808508 -4.5230894 7.6436305 -1.8563671 1.167587 -7.7068086 -0.23399523 -2.7473683 -1.2327516 -3.201246 0.9957792 -0.46756113 6.3709936 -1.655505 14.482915 6.1132755 -0.20095511 5.625676 0.72842973 8.170551 0.3330981 1.257464 7.4032826 -3.01449 -3.1496673 1.1400969 -7.687665 4.729151 6.4603825 -3.5571454 -0.94538504 5.01386 2.270658 -2.5738418 -3.8751767 0.5933279 6.203181 -5.4154115 2.3840935 -2.452635 -2.9414077 -8.875738 7.4374857 -0.3791458 2.8113968 -6.318454 -5.4487357 -2.2389898 2.591417 4.3748527 -4.022533 7.7072062 4.1670094 9.544457 -1.3519357 -0.56555396 -4.2168384 -0.5984693 1.5238171 1.8669889 1.8392869 2.9882615 4.029481 -2.2606304 -0.79544246 7.1909814 0.41769615 -8.773911 -3.9328887 4.3504567 -0.74402505 -3.1661766 6.7749863 0.77897644 1.3653724 -4.6012278 -1.0885923 -0.2829394 -2.562996 9.177227 -6.2584085 -5.624169 4.382973 6.42905 6.0269203 6.3566146 4.117503 -10.671266 -1.3005341 2.971439 -10.504482 9.616332 9.410461 -8.480836 4.0386667 1.5232409 4.3698506 -7.87432 8.394168 14.458565 0.64003986 1.2005622 -2.0856948 13.845556 5.587003 -7.2466106 -0.060319424 2.8076324 4.459174 15.992703 -8.477625 -4.2848 9.6155405 -6.8149314 2.205062 5.5146127 1.942698 -10.454054 3.6216807 1.5258532 4.452632 11.399594 7.775337 13.205888 -3.7287555 -10.632694 0.041671723 -4.9676437 -3.1998796 3.8883164 -0.16703182 18.711065 2.206259 -4.0606446 3.4847965 3.6115649 9.073263 5.078865 -3.8460448 -4.197124 1.5871354 12.220916 10.899431 -4.556143 -5.73125 -6.8906846 -0.64301944 -8.498902 2.6690462 2.9969165 -1.7646617 3.528095 -3.7463813 4.500147 1.7765646 5.341911 6.012592 1.1566159 1.749035 1.426806 5.391278 2.3686676 2.322991 0.96185225 -0.4220851 1.3360353 1.994572 5.344634 7.1840444 6.169467 -1.180704 -3.5227776 -0.40619934 0.9828212 3.714814 4.942301 -2.0827394 -4.825568 -0.3206378 -4.3133564 5.665661 -3.0890148 1.4562964 6.137909 -5.5411873 -2.0884578 -0.6141515 0.6776556 7.521035 -5.50411 -4.948205 -6.3578 3.7678206 -0.6695304 4.903883 1.3290762 2.4808395 0.37808686 1.7132033 1.2640805 -3.601622 6.3880916 1.19517 -10.096621 -4.5743995 -2.411606 -2.3793259 0.77301747 -2.4397478 10.003918 3.1956043 -2.5227733 -4.474737 -2.42982 1.4300644 4.46922 3.542016 -2.5743299 5.1948404 4.563151 1.4313293 1.4536808 -8.556439 -4.5046186 4.5717654 -2.2675817 -4.766832 2.3256376 -0.14178672 1.6661869 -0.8765915 5.715762 1.7645917 7.1481357 -3.8975692 2.1741796 -0.27373976 -4.2319937 -1.0005174 12.715866 12.806012 -1.1684936 -6.0598626 3.9487004 3.2549083 -0.08261202 -0.7353989 0.9382065 1.3569418 11.037561 -4.45193 -5.071402 -1.0196595 9.528953 3.8864503 3.4775493 -3.542133 13.581481 -6.620322 1.0463573 -11.748352 -3.94338 -1.7001523 6.2058935 3.8122919	2-O-(alpha-D-Manp)-D-Man-OH is a glycosyl alditol that is D-mannitol in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It derives from a D-mannitol and an alpha-D-mannose.
71306370	18.956066 42.037548 -11.86682 2.3807623 3.0029597 -39.766323 -0.021840312 32.56143 35.740322 6.739286 19.262556 -28.619102 -0.87154806 54.78712 3.3057623 -7.1997614 23.231579 0.6448667 -72.01358 38.967525 -21.62534 -34.71206 -34.265274 -14.542821 -27.668337 -3.7924333 -2.4303825 34.753036 -7.79867 -29.70368 -0.28174058 5.0829124 14.587686 24.822763 39.98111 10.113329 9.375141 25.858404 -12.137995 -14.181291 -10.157137 20.82035 3.3276007 -20.19292 -25.255424 1.9550052 11.615312 1.6105077 8.2358465 8.444396 31.770023 -19.641058 13.422059 21.471165 22.578476 -20.273062 -9.926097 -17.43305 -27.942772 -8.993515 5.224433 -2.8939183 12.008373 29.158056 -20.122055 2.7123077 1.0688471 20.708252 15.580788 -5.9566584 6.135309 10.784715 -30.354956 10.527083 -0.74492604 -2.0993707 -38.743702 31.056807 20.502438 20.2971 -14.055345 -27.907059 13.618972 14.5089035 -14.3797455 -7.817374 33.496033 9.561185 28.36867 -28.991737 -11.989953 2.426045 10.142092 6.3202963 -17.490993 7.0322485 26.120426 -8.540363 4.893308 -6.8552303 3.9612286 -2.6244879 -42.01785 -6.535524 23.634329 -2.0417862 12.416176 -18.797049 2.3953884 32.846207 -23.908346 -5.3540754 -2.4310439 -2.7128942 34.762913 -12.163915 1.462267 -4.4431453 27.31562 20.132292 29.679796 -0.120477155 -57.100296 -11.877378 28.147003 -44.831734 52.065186 18.512022 -3.34429 33.354958 22.32258 7.486733 -47.042618 38.785805 64.30636 5.1948543 37.74929 6.890507 34.0192 50.732666 7.645656 -10.118577 -2.0838134 19.97808 59.447464 -14.386196 -12.263279 53.71476 -33.49859 4.0697827 32.37344 9.538248 -65.46601 -6.3527045 -9.0974455 12.456202 45.29827 33.257336 28.292456 -22.643877 -30.066786 -4.5006375 -63.97527 -4.653779 8.586319 -29.705433 65.65982 22.841862 -31.541504 -12.6355 16.637281 9.568619 31.701275 -16.25441 0.5368494 -11.292784 41.148323 21.41935 18.277882 23.414677 -5.8384657 5.6317325 -10.003777 -2.7073982 22.773664 -13.417506 -1.1095028 -8.3394985 2.2645252 -13.3299 25.66123 13.071989 3.435486 -7.5315504 -12.297894 22.612892 -0.8795582 -16.263788 -17.07872 5.771959 -8.300058 -22.661411 17.576448 24.740927 23.92149 17.768675 5.9933686 -21.996078 15.209016 25.467728 19.098457 8.399102 -12.926606 18.22092 -3.365757 15.393162 3.6152713 17.243572 6.21668 -17.349274 -15.7809105 -35.166004 -17.036278 7.0834994 -23.732824 -31.348673 -13.547094 -13.741541 8.535252 -18.12611 5.5074143 21.138477 3.0405278 6.132374 -17.576307 -2.9574935 27.42755 -0.102301486 -8.419788 -12.358427 6.594562 -25.82842 -19.640356 -4.307531 15.658836 -9.8249 10.347014 -10.688413 -7.0430517 -4.53058 16.81454 19.160347 7.6290483 -0.20438853 -1.5090673 23.468348 -0.97894937 -44.12061 -11.987747 -3.05107 -11.13278 -8.414573 -16.420492 7.732822 -6.1999025 -12.15691 8.0389595 -3.5132217 -0.21463412 -1.6377387 11.229059 11.565092 12.968226 -15.982521 38.78438 13.123745 9.804673 -24.299873 1.3755753 2.853338 3.4602396 -26.823418 -18.810883 7.681075 12.632273 -36.062275 -9.311738 -12.177062 20.37232 -3.8811343 -4.73005 -21.645357 47.924805 -16.367918 1.1200311 -27.380423 -14.832527 3.8305926 2.5110662 17.407797	(dT)5 is an oligonucleotide comprising five deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.
5288663	1.122527 12.753878 2.754098 -4.82385 -7.8400803 -14.877536 -1.0737752 0.32270452 6.803958 5.19957 3.2712245 -2.9546375 -5.639604 5.1137614 1.5243717 2.2409408 10.1097975 -2.9723594 -20.277697 12.017652 -5.4142456 -16.69096 -11.600375 -6.2219973 -7.048149 2.9478774 4.978945 9.954728 0.11347413 -5.874981 3.6042109 -7.44308 -0.87430096 9.274678 14.794132 2.135149 -3.5171952 11.847918 -2.6176908 0.3055188 -11.064465 5.9675946 6.0689335 -1.9447659 -3.9726288 -1.4269975 -1.5780185 5.8330455 -8.116477 14.174614 9.375299 -2.3658376 7.4889903 4.1084104 6.5622015 5.807769 -1.2835151 14.191689 -1.3780057 -1.9486696 7.1466436 -8.383126 1.3368945 16.002714 -5.494646 -3.6981788 8.044587 1.2407357 3.8929334 -6.3511424 0.813301 4.1175027 -10.651578 1.823409 1.6276042 -2.163233 -10.628389 12.165283 2.8981688 6.7578926 -9.575754 -7.8767533 -2.089243 4.5325685 6.2545676 -6.187154 5.375083 3.4189112 10.844917 -1.5079029 0.55466485 -0.7048183 -0.58417064 4.2320604 -1.5816408 4.0293126 6.9758515 -1.3224155 -4.030716 -3.7310803 10.597387 -3.1057298 -12.081337 -4.175204 4.1925306 3.221155 -4.4904137 1.4450076 0.53528583 6.8374696 -5.8244267 1.1550398 0.85218644 -0.75619274 13.217539 -7.3161592 -7.2422905 4.508817 9.847206 6.398569 4.3415256 3.891734 -11.955049 -4.605896 7.9935145 -14.673053 8.951758 11.740191 -10.168739 6.486264 -1.1503571 4.115549 -17.341974 10.682556 20.69692 -0.28781414 2.2356346 -0.9834062 20.2089 10.482074 -5.918307 -1.4425883 1.9630742 6.182806 16.443989 -14.803678 -7.224983 14.429229 -8.271344 1.9226913 0.541775 7.1931415 -12.164739 3.674078 5.830045 6.6271057 16.884174 13.641373 15.515474 -5.405621 -14.013383 -1.8122946 -7.806775 -1.702625 0.21653903 -2.7792137 22.300936 4.0358686 -9.858018 1.3680152 5.4157615 7.2529283 7.915325 -6.126237 -3.881508 2.8674283 19.334394 13.097618 -4.5326643 -0.24151465 -6.4455647 -2.8670526 -11.19997 4.9802423 6.146268 1.4278048 -1.0957317 -3.3238356 6.1609607 1.1668794 10.8364525 8.963327 4.20937 1.198485 1.7865961 7.8217344 10.124029 2.6358964 5.767119 0.20026043 -2.225018 3.5271864 7.2283096 10.859981 4.8196354 -2.629705 2.5058038 -4.720914 1.9941479 6.838592 5.7416887 0.53612256 -6.7120447 -3.5342553 1.6604093 3.3512812 -3.1296663 -3.563964 9.224019 -1.1327513 0.98976946 3.8169034 -3.9235022 13.050522 -12.96897 -5.7289715 -7.591174 7.795152 -1.0221324 5.987523 2.4640453 3.6641212 2.9342241 -2.7800202 2.6539388 -2.210074 9.073129 2.6751661 -14.093334 -12.440427 0.51947075 -0.63675654 -2.0826988 -1.7647771 8.560089 -1.7817194 -2.104768 -3.134512 -4.4132023 0.038952455 7.1209464 4.098169 -4.4674187 5.401616 6.015693 4.657599 4.4256063 -12.581285 -3.518594 2.3402834 -7.0292087 -5.9631224 2.6789243 -1.630745 1.7404153 -3.943206 8.387918 1.2670856 9.032599 -5.3784995 -0.08128822 4.050466 -3.1483495 2.6866417 13.271265 13.286933 -1.7326412 -3.0971973 3.261619 2.8482873 -3.328199 -0.2566836 -0.2903785 1.451286 7.9719453 -6.9810915 -8.644839 -2.4576569 10.415599 1.5635151 7.9343414 -11.046806 21.202705 -2.3921463 0.110467955 -16.160105 -2.180296 -6.3178663 9.356085 8.387773	Alpha-Kdo-(2->8)-alpha-Kdo-OAll is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.
72193751	12.464317 26.626902 8.5314045 -12.88417 4.3233037 -27.53173 -11.406582 15.668096 -5.3306117 20.961874 31.555027 -17.64768 4.8284745 9.391027 8.425839 -13.577755 11.200308 6.1712646 -40.55619 13.666494 -19.64187 -17.379059 -16.4083 -24.25804 -22.183414 12.12285 6.5152073 28.794275 -12.930244 -20.117 -1.1208737 -7.373244 -2.405549 18.176003 33.592278 15.408232 4.9004574 25.971014 0.0052753016 9.53816 -9.074536 -11.197545 -6.4719863 -9.493899 -23.40033 5.4450455 8.174477 0.51845497 -7.4109077 9.554995 30.345947 4.8845706 20.680836 15.434469 19.568098 -11.823238 0.19849968 -0.4148978 -8.12384 -16.108648 6.3744693 -19.577808 6.577088 24.501076 0.7399391 1.0893283 9.440052 1.0243577 10.490123 -10.807712 5.666444 3.8341722 -22.988188 8.021386 -3.186055 7.193627 -21.591087 16.20397 11.57645 8.278397 -11.98589 -8.475931 2.112466 19.011784 4.259784 -3.041501 9.17451 6.7130833 25.403097 -17.749907 -1.5947616 2.0011885 15.388805 -1.0656109 -10.984141 -1.5499202 13.480123 -0.8049192 7.184857 7.7821198 13.498731 9.6646 -15.219038 -1.9790101 -10.323513 3.4790547 0.8736325 -1.7509522 13.211862 27.55803 -22.704107 -3.5633776 -23.376516 -8.59401 13.828436 3.1357203 -12.949788 8.575262 21.068695 21.726 34.07862 -3.5141222 -16.94241 0.7208735 22.138689 -43.021667 36.497276 29.192814 -8.3800335 31.73137 21.6452 -9.352171 -20.939419 19.960905 31.559944 -3.305482 11.861495 -1.5512277 35.184776 20.353287 -2.256391 -5.801456 7.8958707 19.649332 33.22182 -36.687454 -7.929372 35.46495 -29.14074 0.028213516 11.980064 -0.7684988 -31.222185 3.4127705 -7.1959615 5.797063 14.370199 27.187204 35.29141 -14.12053 -22.986073 9.693006 -19.689697 -15.020014 19.816917 -9.917798 25.945797 22.358326 -20.871475 4.4569488 6.4851336 18.942959 9.363656 -2.824702 1.5158734 -3.718177 33.148697 10.705224 -4.98159 -9.209133 1.3878366 2.720407 -10.507222 -3.9706361 18.260336 2.2591732 -6.7073717 -5.459344 7.311415 5.8137727 14.560659 22.594595 3.607475 -4.676945 -3.2570977 11.364833 9.87756 -0.6780763 3.573753 1.9768064 -7.6036234 -7.8797593 12.788496 15.24631 6.4230494 -1.2984583 3.5333788 -9.15207 16.218006 8.863535 -2.9596581 6.3086014 8.417069 -6.4474316 3.549697 5.395876 -0.56095034 -1.0118133 17.849112 -4.8481884 -6.544559 3.1729734 -15.279476 10.026041 -31.507402 -3.8357182 -12.430889 -3.9195583 -2.7490866 3.2853498 4.136644 14.737368 -5.0706496 -11.842073 4.45823 1.2559717 27.550518 -9.108346 -10.374541 -11.72044 4.235581 -1.6357025 0.6334186 -9.585054 11.133878 5.6425576 0.18462643 -4.9033775 -7.3212004 13.972595 22.11474 8.972706 5.2754593 1.9304472 2.4454339 1.6794894 15.248543 -21.304485 -13.8339405 -10.3223505 4.2367363 -11.804318 -7.7215877 -7.527079 8.819436 -1.3043232 13.839787 0.2142404 18.343264 -8.240263 -5.345422 3.6936822 12.970578 1.6294696 17.60442 18.479673 -0.3842948 -9.4566965 9.577614 -1.6622148 -4.832637 1.0002578 -13.865249 3.2759852 19.860619 1.5580546 1.329796 -13.689499 13.883338 4.408214 19.419102 2.7288382 18.100473 -6.9303193 9.168479 -15.091518 -0.74675184 10.709614 4.997832 8.050372	(2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA.
49866400	-0.23865196 12.336727 -0.46246687 -5.035093 1.9275459 -16.070087 -3.2429168 6.373078 4.1082935 4.3718824 8.257171 -12.95518 -2.5892732 10.125344 3.621421 -4.5849466 3.0021753 -3.3659256 -22.554058 10.705877 -11.05798 -11.32664 -12.39389 -7.8140707 -10.685749 2.6812615 1.2369803 8.159059 -1.8596852 -9.104442 2.4022255 1.0674137 3.1402347 10.498226 13.151393 4.4437146 -0.6671816 7.623167 3.8945627 0.06293469 -6.0694923 3.443995 -4.3254256 -1.2105438 -9.3885 -0.70682377 5.648045 0.5899109 -0.89581203 9.816012 10.981924 -0.70995235 5.824448 8.134488 11.6406145 -0.9508177 0.9292809 2.3391836 -5.6346292 -5.8314347 1.839037 -7.683433 7.225577 8.798557 -7.989904 1.2327504 3.9819818 4.03052 -0.2517209 1.1692924 0.93557274 4.901323 -13.314117 1.1440301 -3.0080922 1.4219043 -12.178844 6.525346 2.6063554 6.4193873 -6.750735 -5.783187 -1.0973574 6.953279 1.0788512 -2.0249906 5.0408535 3.9679418 8.821041 -5.5937247 -5.1417656 -3.712051 1.4543312 2.9051456 -1.5789123 0.7389395 6.2724104 -0.09344861 -1.2366576 0.43233204 4.2981844 0.71153486 -10.567909 -1.59417 4.1141353 -2.9192564 -0.33219624 1.4170896 0.61150116 10.707884 -8.598351 -3.9740798 -5.8216105 -2.3926127 8.993306 -6.4710684 -0.30017745 5.2048464 9.981986 9.854121 9.1310835 -0.8528141 -14.878567 -1.4562165 9.658156 -11.250621 21.698345 9.799097 -6.23228 8.391884 6.6109843 3.5319853 -13.8265 12.777993 19.273815 1.0931572 3.0426269 -1.9637654 16.773888 10.796233 -1.6367036 -4.1915526 1.8804667 9.715715 16.3883 -10.512968 -6.5227275 13.905295 -14.312608 1.7794508 8.766734 0.20714752 -16.771074 3.3939724 -1.7029364 0.60652435 12.437741 8.786967 12.52233 -8.959821 -9.95313 -0.5632051 -13.346654 -5.422916 3.716776 -9.74221 23.254633 7.3975444 -6.424062 -2.439487 1.8528986 3.6321404 9.938431 -3.7190301 0.43279663 -3.11442 12.034104 7.064225 -1.2648218 -1.7301708 0.39257604 -1.7575648 -3.5686343 0.5508466 9.704663 -0.49177647 -1.4560082 -2.5310426 1.0351726 -1.5335157 12.278935 2.394435 1.9244298 -4.4750247 -1.8370343 3.169599 -0.013439119 -2.8819673 0.44094566 -2.6965225 -0.63594216 -5.2556367 5.7973075 9.6703 -0.20152192 2.555954 2.4358902 -2.026792 7.9195194 7.1057568 3.6540425 3.7668304 -0.71442217 6.5968013 2.5237179 11.10567 -3.0880191 5.0797772 3.6897202 -1.7301482 -1.9220856 -10.521582 -6.1752386 3.9137094 -9.522472 -5.4464006 -1.7999514 -2.7195563 1.4995687 -0.37410408 -1.2450737 6.929575 -3.149674 -2.5900848 -0.7503618 2.426829 8.128203 -0.3974381 -2.3771408 -2.5868735 1.3178985 -3.8884346 -3.171698 -2.5381927 6.2309847 -1.2704606 1.7296718 -5.168224 -3.4336243 -1.6089401 7.814735 5.6665473 3.3461707 2.6563187 -1.7741379 5.316777 3.1056755 -12.0324135 -2.242047 -1.7284715 -3.0278885 -5.259987 -4.590522 3.8954637 -0.44237164 0.09205577 5.6280437 3.4533813 5.732275 -1.2833419 1.7645262 2.5858204 6.4502153 1.0840744 16.352467 1.4799249 2.706744 -5.4558372 -0.15403259 1.2103128 -0.4769454 -5.153653 -1.1809655 3.8170877 7.4454503 -6.346166 -0.5594293 -3.953463 5.9962955 -3.8766632 8.408403 -4.5893893 10.673082 -6.8191004 -0.6570781 -10.046416 -3.5438223 2.662474 3.3406441 2.893981	2-methylthio-N(6)-L-threonylcarbamoyladenine 5'-monophosphate is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-methylthioadenine 5'-monophosphate. It is a nucleotide-amino acid, a member of ureas, an aryl sulfide and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
73562	-1.7405775 4.5346055 -1.1676291 -2.0546143 -0.9838832 -5.704593 -3.8970253 1.1304893 -3.886949 0.64190966 3.2273643 -4.1286397 0.19627056 1.565564 0.38530517 -0.776439 -1.1872278 -0.1380985 -6.6179175 3.5166311 -3.9527996 -2.2397249 -0.4729018 -3.4598377 -0.9148906 0.26624218 -0.73655623 2.348296 -1.0764772 -3.6189203 -0.52325773 -2.0702808 1.2294886 2.079313 0.5338535 3.1376061 0.31085685 1.5764654 -0.66394556 2.502168 -3.307575 1.6810938 0.3517072 -1.4436231 -3.2880926 -0.7052245 2.4105155 -0.37875035 -2.1717455 2.037638 4.241976 1.3581622 -0.18213317 0.62836814 -0.657606 -0.20637418 -0.03245674 -0.6410514 -1.9636773 -1.075346 -0.97708493 -1.5395093 2.171266 3.5424628 -1.6714739 2.4424055 0.96235585 0.5342018 -1.4133132 1.4807267 0.35186735 4.27143 -2.40891 -0.102863386 -1.6110842 -0.3569665 -1.8918309 2.9437873 1.1818695 5.0291204 -0.62685937 -2.267376 0.87053514 1.417814 -0.5566453 -3.1717043 1.4315896 -0.26761466 4.598914 0.51462954 -0.9196181 -4.6606226 -1.034676 2.201763 -0.17264646 2.5972552 -0.7165539 -0.12086671 -4.9575195 -0.24570236 0.5689896 -0.5967721 -2.55869 -3.0273302 1.658458 -0.88048023 -1.0580521 -0.36992964 -0.22808266 -0.29255757 -0.49753016 -4.743716 -3.4642615 -0.88793266 3.1415863 -2.0140455 1.9123502 2.0400114 0.8414656 2.4552314 -0.54694235 -0.117723644 -4.5293202 -0.59707373 3.337904 -2.7535236 2.833843 4.957015 -0.5187119 -1.3591645 3.7832696 1.2832409 -4.0927277 1.1954807 3.801427 0.12864518 -2.790253 -2.922739 2.8339958 -0.041857623 -1.2451229 0.17874919 0.5020213 2.6644788 7.6748385 -4.928794 -0.9561155 1.4223001 -2.403418 1.2513987 4.4610996 -3.1371782 -6.9896727 1.6368086 0.3975795 1.3695934 3.4816132 0.7440787 1.1394099 -4.112309 -1.0933434 -0.490214 -1.5417384 -2.3715851 1.6986971 -2.084506 7.4931064 1.8306066 -0.8563576 -1.7553998 -1.5402737 0.289684 3.2803621 -0.34970957 0.8745258 -1.760498 5.931679 1.3398216 -4.8115187 -3.6244705 3.6075084 -1.3045732 -4.733701 0.026878908 3.4890287 2.0789256 -3.389384 0.6965225 1.112212 0.6951165 4.460496 0.7794585 0.73944277 -3.319813 -2.575969 -0.14555371 3.0001411 1.2243955 -0.34508088 -1.478224 -0.8915037 -3.0380116 1.8822951 1.6467915 1.8427458 -0.19400689 1.4253683 -1.0241123 4.0317693 1.6979966 1.86799 2.47998 -0.014762059 1.9990968 2.5664465 1.3627882 -3.0686893 1.6625879 1.5999663 -1.612109 0.737255 -2.980499 -2.7176366 -0.27372724 -6.747604 0.2599296 0.7051621 0.25649628 -1.8567243 1.044134 1.3285043 5.8646593 -0.37471005 -0.85617834 0.18646008 -0.63512075 -0.83698535 0.041268323 -0.4181597 -1.4073637 -0.34073427 -1.837097 -0.9360088 0.2737134 0.7324995 -2.3239439 -0.67373335 -1.001332 -3.5301294 1.5121949 2.453814 3.8819466 0.7098492 0.94222665 -2.3797154 0.6601338 2.7811959 -2.6433105 0.7643231 -0.8377956 -1.0994349 -2.1232262 -1.9455597 1.2046869 -1.6756626 -0.59429455 0.8287578 0.5951811 2.1893876 0.2747929 0.6698404 -1.0164152 -0.14276573 3.1428733 6.327259 -0.92628825 1.041403 1.1154888 -0.8064335 -0.915064 -3.6384485 -3.9429786 -1.8019269 3.8482354 3.9358776 -1.5744289 2.0274389 0.7929621 2.5909612 -0.8408864 3.3367553 -1.0555563 3.9541771 -3.699723 -0.39643836 -3.9882529 -0.59364355 0.29073995 1.4686798 2.2968688	L-threo-3-phenylserine is a L-phenylalanine derivative carrying a hydroxy substituent at position 3. It has a role as a metabolite. It is a tautomer of a L-threo-3-phenylserine zwitterion.
66679550	-2.2369592 13.563885 7.2388296 -2.9798486 1.0254526 -30.720299 1.4937911 0.82605827 17.34122 8.370349 -0.5150732 -9.380202 -15.696299 14.348302 8.506397 -4.785594 10.611862 -11.4662 -41.37858 18.06281 -10.951955 -22.915257 -17.615417 -11.467849 -17.44484 5.521618 2.3785956 12.858277 0.87338483 -9.531785 3.592617 -3.1727393 3.5574222 15.324592 31.828346 0.05093725 -9.127583 21.317385 0.7941785 0.8921405 -18.825928 0.87453884 -3.39709 1.6704342 -6.13443 -0.6841094 -2.6709435 10.641565 -1.3506922 35.463703 12.7663555 -4.630729 17.772678 1.6057738 24.62779 -0.09248188 -6.9562078 15.286525 -5.3326907 -3.1109064 4.7048073 -14.51072 -0.61318135 14.245798 -5.7067447 -1.2046559 4.9520454 5.2760963 0.4860002 -14.1258545 1.1127486 6.6681404 -14.89749 10.294849 0.46329513 -9.678714 -27.018661 21.861805 -1.4081573 5.215751 -16.099127 -10.627024 -6.558732 6.3424683 8.488408 -2.429415 14.493217 4.267534 15.70976 -8.430117 -1.737331 1.765799 1.2148734 2.6267335 -1.920303 -10.29497 12.423333 4.2793093 3.1054206 -3.0899963 17.023949 -0.1982483 -22.353588 -0.45754182 11.867874 10.195088 0.63417494 2.2260675 4.265241 8.902409 -12.343277 11.886878 4.4996605 -4.181663 22.32427 -15.468884 -8.796377 7.317826 18.631165 15.244685 19.002005 7.084656 -20.314514 -5.7771215 9.746792 -37.026047 25.679981 13.368531 -20.977222 13.076053 2.0241473 0.38064337 -19.177654 25.480429 35.79729 7.1277223 10.470835 -4.642118 25.761507 21.438478 -17.0163 1.0797274 6.6358566 6.790866 37.327442 -14.289398 -14.646327 28.595697 -24.303104 5.158917 15.312039 6.733539 -16.246542 7.191112 -2.1781588 11.506527 28.93389 19.690165 35.08279 -7.424445 -30.218876 3.945397 -13.52586 -2.605046 11.469862 -2.0976248 45.436375 14.380086 -15.947876 2.3212347 14.023062 19.729767 10.402034 -5.8287168 -5.448195 1.3644246 22.433697 18.136501 -7.4561586 -5.197868 -17.301954 4.4011545 -15.965281 -0.33667982 5.095804 -5.8189807 3.685101 -13.591203 6.519313 0.15957825 11.240822 12.968774 1.862789 10.879878 1.3023224 12.750673 3.1335146 3.078705 6.0104337 4.594968 -0.074193746 -1.638375 11.048869 22.344059 8.593183 -5.103723 -6.134758 0.26525182 -1.555811 13.406712 1.3381245 -3.8313932 -12.123053 -11.316724 -8.500809 11.386525 -3.6852446 0.001967609 9.973769 -11.715024 -5.100598 -0.32601675 -0.32366088 16.4158 -12.691601 -14.715552 -17.40108 3.262966 6.985076 8.092184 0.7144164 3.8518121 6.0420084 0.92160213 -3.8787804 1.5072262 22.511648 -0.98274106 -23.314104 -10.281127 -5.9548697 -4.6069107 0.7567595 -4.6661506 14.742711 6.297188 2.7851768 -12.831605 -4.2483764 -1.0880306 6.298837 5.0466213 -10.045184 9.645528 13.3233385 12.663084 2.1895504 -27.244257 -13.064223 5.0192676 -12.450507 -10.136742 3.304959 -4.3059673 4.4435215 -6.8652096 12.580749 5.3376184 16.466894 -2.628511 -1.7196801 -0.56884027 1.1914027 1.2060524 24.124176 25.532976 -2.2715566 -10.449093 13.582566 7.248466 -1.2108765 -7.064363 -0.029505074 -0.7494308 17.629827 -13.139511 -10.451129 -9.05739 21.729343 8.171796 6.6940084 -7.0037384 29.416573 -0.98816746 8.963854 -22.308897 -1.483271 -6.6865983 12.703113 7.617052	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol.
14542801	3.0936134 6.118765 2.9089231 -9.594624 2.1853974 -6.664511 -3.5421426 7.698161 -6.214606 4.125838 6.797867 -10.360603 0.39135864 -5.2295327 -2.9759724 -4.678434 -2.315769 7.079411 -12.089052 -0.8872255 -7.185329 -4.483619 0.37950993 -16.605352 -2.9873147 9.281228 0.71418476 9.631767 -7.443888 -6.443178 2.0826578 -6.9205685 -2.1780107 6.9953985 8.332691 7.3845277 -7.159945 18.527208 -3.150507 8.908684 -3.76517 -10.82556 -1.1999419 -3.3090816 -12.146898 -0.71935225 -4.0305195 5.679634 -1.0149179 9.959339 9.034243 5.2424603 7.2153134 6.663723 6.1658673 -9.273819 2.9785125 -1.0905113 0.5963862 -3.987256 -2.6730146 -14.500521 2.1984901 16.068117 7.9820833 0.35604167 -0.36114982 -2.1586912 4.25715 -1.4844489 -0.9996387 -2.113908 -5.4772797 8.136666 -3.3101764 0.29293224 -1.5024287 8.036344 1.6582491 2.268959 -9.422347 -2.606299 0.847054 8.482633 3.5141044 -0.6868858 5.807942 5.5337725 16.622442 -7.5361214 3.482017 8.018664 6.384214 -1.5260223 1.696458 -1.0807747 2.1612072 -0.33954325 6.9986916 9.802774 7.505977 5.802271 -6.667776 -1.5022023 -11.360194 6.2028217 1.8255935 3.19704 4.3151793 11.257617 -5.3508925 6.9880395 -9.982964 -2.2372937 2.6073482 -1.4014043 -2.7345629 5.270758 7.6869655 11.579361 14.360936 5.4488425 -10.4272375 -1.4013019 4.5339265 -17.778526 8.591876 13.594141 1.9793334 7.783473 14.364879 -8.536637 -5.0542707 6.0019536 9.649099 -2.857397 5.517761 4.4963756 17.703846 -0.9500072 -10.146809 1.386419 0.101601146 6.3117247 15.411446 -19.843992 -6.60768 14.4495735 -10.5575485 2.6794002 5.162285 0.3402875 -8.641544 3.814372 -7.3088803 5.483967 8.975835 14.3238125 19.517078 -0.903541 -13.005433 2.1809278 -7.7344894 -9.745843 10.11568 1.8885566 9.394615 11.453259 -6.25723 10.315559 6.0152984 11.484533 -1.619947 0.39104834 -3.8454094 -0.737484 18.163153 7.5443087 -16.538717 -17.199902 1.1567264 1.3759892 -7.014559 2.292161 9.230897 5.8304205 -1.9789957 1.5470127 7.1639996 11.675231 3.0879326 16.471823 -4.262672 0.0679307 -0.82193375 1.5883349 1.4875293 9.579822 6.490826 2.2718768 -9.029316 -1.5920969 4.6166563 5.415715 2.8186932 -10.679663 0.6267747 0.5177307 -0.40475854 1.7515893 -4.9955144 -1.3387295 6.883704 -11.757271 -0.5756038 -0.7820277 -9.691975 -2.2526698 12.237759 -5.278986 -4.328096 7.628743 -6.304388 7.139171 -24.013227 2.4349627 -6.4568257 1.7555239 -8.681713 9.756363 0.42653146 3.0620892 -7.2197146 -6.5929284 1.1510862 0.6072774 15.179275 1.1389319 -6.604106 1.1443303 -0.99458915 -4.500279 4.965903 -3.7813683 5.9921126 4.811248 2.8625517 -3.3657634 -4.7636757 9.882765 7.883123 -0.9828937 -1.9259415 2.0808852 1.8455249 -4.812267 7.5433564 -10.818542 -8.802964 -4.664223 1.813459 -8.02534 0.4548573 -6.0166044 7.5921283 -0.82828623 0.44131848 -9.023119 9.957922 -4.791725 -6.392434 -4.72805 1.0005376 2.9465992 2.4330754 15.684071 -6.1257896 -7.2433305 9.680338 -4.980449 -6.781313 -1.8520703 -3.9214835 -3.5282953 12.063187 4.5406623 2.2653773 -0.8403387 8.754987 7.1446834 10.883033 2.8443208 9.271571 -0.5833143 4.9958305 -10.864077 6.9529333 -1.4105011 6.278255 7.5672355	1-tetracosanoylglycerol is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of tetracosanoic acid. It has a role as a plant metabolite. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a tetracosanoic acid.
71581024	-1.0434188 18.651737 -0.113172635 -22.312908 -8.077734 -34.284233 -3.5319798 13.297501 7.2418213 26.035416 17.833145 -18.880507 4.445713 15.152895 15.89701 -21.518589 18.954422 -8.65043 -61.06092 1.7991694 -7.382716 -33.6602 -27.088726 -29.77386 -22.36275 -0.26524228 11.231065 49.229324 -11.784601 -24.632866 -1.215517 -2.780448 10.654611 17.898306 46.442047 12.686345 -6.4661603 26.9479 4.0023203 -0.6836239 -0.40767682 -1.4434233 -3.9147048 -18.735868 -27.526901 9.194369 -0.107210636 13.996057 -4.7445736 37.933167 30.307259 -14.096731 34.780888 26.0054 35.75031 -9.946258 -12.780891 5.490692 -10.037178 -22.142204 19.249058 -25.700634 6.7653594 36.280228 -19.47918 10.520062 13.713024 -5.0272145 21.985184 -9.304231 14.167655 17.74592 -46.156483 12.847608 -8.260842 -5.1436467 -41.213943 21.533615 10.005257 -8.528528 -29.09808 -9.717785 -15.131988 14.443668 11.361735 -3.4783323 17.474897 -1.3816518 29.378101 -11.314107 -5.570683 9.5339985 24.945408 9.254681 -5.384147 -6.7602725 28.990889 2.3033602 12.212064 -8.169126 23.602043 -0.053922944 -37.35833 -12.586281 -2.7346773 15.570083 -4.360071 -3.9083846 18.210924 22.456247 -21.729605 13.273363 -24.653734 -5.695167 12.585366 -21.768267 -17.628073 15.431429 27.98309 40.362827 35.819057 8.887258 2.674455 6.8181953 14.809833 -64.151276 46.234 35.05729 -20.068556 35.37976 16.54735 1.6668327 -42.04933 38.877354 52.13392 -1.6251669 6.3941226 4.626445 68.99983 41.63259 -27.479616 -0.4403206 0.16430458 25.351774 45.882256 -70.317505 -16.196236 34.305614 -53.631123 8.60808 -1.1510892 4.8391027 -53.398254 21.974129 10.096713 3.0609827 40.79021 46.851494 67.92965 -22.295454 -61.059834 10.825634 -23.250751 -23.562002 16.314953 -7.530014 42.184093 36.31606 -34.60558 6.4987626 22.557077 41.772385 9.150939 6.399123 -20.152716 -9.958648 51.527004 39.992603 -17.241112 -18.13457 -13.336475 3.7709522 -31.472725 -1.2449794 24.94542 4.3187494 -7.4645567 -9.106656 5.986395 4.3858824 11.365364 41.00361 15.765558 -2.912261 3.239554 14.809325 21.455448 2.5414333 6.424266 14.98995 -5.5058208 -2.2318306 21.458916 32.5519 5.0947423 -6.578151 4.334145 -8.686919 8.185762 14.388438 -13.021002 5.9805765 -8.303221 -27.508497 4.015832 4.9103603 3.1100388 -1.6577289 30.565018 -11.596676 -5.3922167 23.143177 -20.504074 24.795164 -38.074593 2.480963 -23.192795 12.4231205 3.6498525 14.722282 2.5564728 10.759909 -10.070837 -14.510302 5.757251 5.8599906 25.41502 -16.688063 -30.719604 -29.115337 -6.4198728 10.069069 0.9326448 -15.433418 6.8692784 11.379497 0.77603483 -10.182556 -12.281544 19.592474 13.646573 2.16349 -4.8607035 10.245758 12.378495 3.8039868 13.632542 -36.30489 -16.337606 -2.4316006 -13.016207 -35.935318 -8.4242115 -2.8508449 6.722614 11.342387 20.109009 16.308735 25.676 -11.862595 -11.261232 -4.3259068 15.313737 6.5769467 22.350307 38.32268 -5.9408183 -9.762238 20.787903 9.420705 -24.588406 20.362532 -14.574467 -4.9270897 29.44785 -17.322302 -9.515129 -10.320865 42.057407 22.200205 29.697407 -1.318692 35.975952 3.0790277 5.191601 -35.822414 -0.087306164 8.67467 19.311852 12.04532	Beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).
137333836	2.684152 3.755983 1.784355 -6.1216955 -0.2790283 -5.002248 -2.3213706 4.6634603 -5.0717154 4.2288885 5.5069447 -7.0497174 2.135182 -2.097379 -1.6529264 -3.8514159 -1.0112019 4.4188066 -7.82336 -0.12966436 -5.1276846 -4.3271794 -0.6005212 -10.988023 -2.9768732 6.306392 1.6924239 7.612334 -4.7233453 -5.1530786 0.05688663 -5.339764 -1.1172374 4.6897097 7.257421 5.2615066 -3.3332632 10.065414 -2.1655579 7.5174074 -1.3077269 -8.107424 -0.3998499 -1.4795799 -7.725951 1.6244749 -1.7988067 2.4136229 -1.8187338 4.9110312 6.819506 3.477236 5.42777 5.309152 3.8200836 -5.521526 1.389446 -0.78286827 0.44219264 -2.5360913 -1.1625211 -8.391141 0.6536983 9.90799 4.539861 1.4193357 0.6346404 -1.5061458 2.9288576 -3.427394 1.4210813 -0.87175786 -4.5277934 3.4140742 -2.7174187 0.946832 -1.3663274 4.521499 1.752002 1.2198766 -5.811234 -1.6716293 0.85206133 5.7573414 1.7443764 -1.4729514 1.8868532 2.9211535 9.233218 -4.341708 2.0789845 4.3976192 4.6346908 -1.5030218 -0.48970798 -0.043664843 0.63847584 -0.15977308 2.6810977 5.3606515 4.578866 3.3253105 -4.9267206 -1.9138732 -6.654097 4.0327687 0.10752558 1.4746474 3.2556481 6.7831535 -4.3598137 3.0027158 -7.3703322 -1.4427174 1.1732297 -0.7015802 -1.7443427 3.5582938 6.0600953 8.220044 10.5738 2.36553 -3.6929529 -0.5948745 3.5111964 -12.565384 6.2477503 10.648702 -0.6438635 5.080165 10.243336 -5.537564 -4.136251 3.0351562 6.2990413 -2.2213771 3.3348632 1.2440621 11.631027 -0.30114356 -5.073014 0.9938395 0.889934 5.2540526 8.916367 -12.851879 -3.2617595 7.8074236 -6.1371713 0.68039906 0.6043519 -0.45190167 -7.3577166 2.0481308 -2.6112955 2.288913 4.762132 7.591265 11.245832 -0.40346652 -9.011227 3.4840145 -3.4012744 -6.6096783 6.397434 -0.22195855 4.33996 7.4332376 -4.311892 5.9466248 2.385025 8.156463 -1.1226451 1.2416816 -1.6696985 -0.6035137 11.018313 4.7532425 -9.036282 -11.007156 2.1048417 1.4669367 -4.6582375 1.4421592 5.9730687 2.9743083 -2.8159764 0.2269443 4.900062 7.6877966 2.3097398 11.562777 -1.9889339 -1.3309327 -0.60178 2.5119705 1.8891517 5.238296 3.8877559 0.8428645 -4.9107685 0.28229067 3.0467327 2.3403523 1.5523325 -6.061727 0.94782627 -0.3106134 1.7702534 0.75004953 -3.1884675 -0.3319788 4.0327115 -7.1529665 1.5478067 -1.7737567 -5.4773707 -3.0094 6.5811005 -3.3482914 -2.8838599 5.930127 -4.5525293 4.1383805 -15.37684 1.8157896 -4.5157866 -0.112392694 -5.5364184 6.05782 0.8753612 2.2960153 -3.5845685 -3.6351714 1.9662876 -0.7133589 8.917684 -1.2084962 -3.8619869 -0.74389607 -0.92489016 -2.07657 2.22706 -2.0133085 3.0878756 2.9353557 0.8669479 -1.0336325 -4.115174 7.312952 6.0137534 -0.0035636425 -1.2072606 3.548021 0.83449996 -3.0367393 6.4212055 -6.1934996 -5.0309415 -3.2886345 2.147888 -4.7228975 -1.4073613 -3.352383 3.500213 1.429498 2.0431108 -4.4067793 7.5102525 -3.0367737 -3.5965438 -3.007586 0.80607057 3.0338686 1.249035 8.874857 -1.7148271 -2.2679765 5.160797 -4.1469383 -5.300995 0.44153163 -3.6206427 -1.294492 7.975658 3.8014905 0.98811775 -1.7016696 5.758623 5.572167 7.475832 2.352396 5.162017 -1.7083669 2.2124038 -5.4109244 3.6488457 0.11274263 3.7759929 3.3333254	2-hydroxyoleate is a 2-hydroxyoctadecenoate resulting from the deprotonation of the carboxy group of 2-hydroxyoleic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyoleic acid.
46843906	1.1307313 12.462733 -6.1749153 -7.275948 -0.42594922 -10.135132 -18.250898 5.041255 -5.157635 3.8127847 11.597771 -13.536799 -2.884966 20.375416 3.348294 -2.8676493 11.625275 4.0502377 -10.756538 10.915602 -8.854084 4.0048823 -8.9966345 -11.464041 -3.6257033 -3.9758573 -0.56798184 18.570274 -5.8067007 -6.856595 1.8612291 -0.34153533 3.4508524 9.046273 3.702912 3.2109501 7.015288 3.0678 -1.682149 -4.6631556 -4.9233932 3.642925 5.1221046 -3.0837905 -2.5924735 -3.9259048 12.357967 -10.752231 2.554214 0.15857404 10.10612 -3.7025442 4.390353 0.98248446 -7.0738754 -0.08862882 -4.840383 -4.3042765 -11.873314 -4.2227674 5.0913353 -1.2530808 -4.6172132 7.470951 -3.4277344 1.0170606 -3.1120753 1.9061215 -1.1685812 5.7715883 -1.4464327 0.012722284 -3.528391 -1.7332485 -1.8491893 -3.308381 -5.4754877 16.610895 14.5961275 14.450541 -1.214498 -8.800063 0.67067397 9.659686 1.1180754 -7.5169024 2.490223 -5.125755 19.57265 -11.629929 -5.2898145 -9.413058 -1.39115 1.2273991 -4.647561 9.720659 -5.4400125 -0.9627231 -9.122657 3.725007 -3.7981791 -11.501861 -11.949491 -1.060077 4.7400723 3.9052293 0.37418056 -9.616407 -5.365676 10.8483515 -3.6367853 -4.317598 -5.264582 -5.4044585 18.116493 -9.913725 1.0882602 6.1215925 8.0626 10.341725 2.297187 -4.6615086 -7.6314015 3.4909296 14.597968 -13.127211 17.778234 10.897188 0.39554334 8.124022 6.6113887 -0.65002775 -20.638704 10.25982 15.4293 5.9422226 2.0719461 -3.6496649 4.4582386 12.093347 -4.110843 -1.7545818 2.9306247 6.450482 13.18361 -5.9639845 -9.766004 11.90248 -9.822832 2.8944752 12.355498 -7.1889935 -15.232867 0.9545325 -4.3334303 -3.5685616 3.8514204 3.253421 6.368951 -9.954103 -6.1485605 -3.0932097 -19.00417 -4.4322114 1.6783683 -13.168017 20.600248 7.5088444 -6.6914406 -7.878208 -2.710462 -4.5744467 14.570736 -2.5623639 5.8341208 -3.737471 1.1243186 6.0358806 -8.966916 5.4668446 11.569685 1.7994548 -4.8711696 -3.0634043 9.395035 -4.5164204 -7.05683 9.294548 -4.3842235 4.517823 16.5741 -6.2358966 3.4731746 -3.9113135 -7.7100744 -1.4040059 0.6677154 -5.4403267 1.6520358 3.7560894 12.563359 -10.90628 1.056055 2.6636477 3.8816702 11.072094 5.7347755 -6.1175256 7.803407 9.072591 1.4658809 7.9367843 2.857625 9.09969 9.039034 4.0893874 2.8188076 -1.7476397 -10.378186 0.2242288 12.35281 -19.609184 -11.310986 -11.233189 -9.852758 -2.4670787 7.4493093 -10.482164 1.7303313 -3.4340167 -2.0361035 8.399448 5.360302 -5.331043 2.1185265 4.21283 -3.6610477 2.3121896 2.3397837 -1.6144962 -0.4275518 -15.293855 -13.199624 0.32378486 -6.2922688 -3.6852298 7.51746 4.813498 -10.002884 0.97015285 11.182409 12.654343 14.7251425 -3.3000398 -10.833584 3.6884935 7.8246813 -7.779456 1.5038768 -14.307434 -3.8304994 -4.85326 -12.885108 6.8970747 -12.45863 -2.1871805 -7.1506 2.6168423 3.8396208 8.542645 2.460725 -5.3836775 1.3226805 14.885483 20.182108 -11.225866 0.43962455 2.6977115 -8.296605 -4.9399056 -17.550306 -5.6100693 -9.744714 10.207801 5.221768 -6.573269 2.9144812 -1.7235043 4.062816 -4.490563 2.432396 -1.9468753 18.11628 -8.632513 3.6755989 -12.014937 1.1312388 1.8015568 -0.60041684 7.351643	LRRK2-IN-1 is a member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a N-acylpiperidine, a N-alkylpiperazine, an aromatic ether, a pyrimidobenzodiazepine, an aromatic amine, a secondary amino compound and a tertiary amino compound.
16059194	-2.8647096 19.809622 2.142654 -14.924038 -0.7028537 -38.927593 4.658332 13.160056 8.421351 2.4216428 11.332675 -20.70274 -5.0236816 5.6601143 -1.1499033 -10.787186 2.7097013 -6.7744627 -39.36826 22.810755 -24.50806 -25.617382 -18.469873 -19.045416 -17.319286 3.2232933 9.880332 16.205126 -8.574258 -21.47147 2.2808073 -8.42342 5.821816 23.588943 24.731873 13.029417 -0.71508735 18.067894 0.1172421 13.774576 -12.378464 7.274049 -7.814343 -7.004116 -26.929224 -1.5960004 3.2869792 9.802401 -5.0515623 25.01193 24.836235 1.081073 8.780486 13.281237 26.190027 -5.632874 3.8421466 6.5948315 -8.095074 -8.781396 1.9109497 -14.051238 18.807262 18.932425 -19.500471 11.84083 14.887505 10.231028 6.205863 -3.190652 3.94155 17.502724 -28.959507 6.250862 -10.098744 -4.3556633 -29.121805 10.809204 3.3110762 18.126554 -23.929266 -17.972437 -8.026599 13.63956 10.050689 -12.334991 9.874812 15.336136 21.617945 -5.538 -5.65224 -1.6892697 1.179673 15.602305 -7.072154 2.1781392 14.44071 -2.30979 -5.56234 1.5836384 13.545833 7.3065453 -23.136145 -9.729081 4.947325 -6.18332 -6.566693 -1.7442642 -0.9934167 21.940619 -21.249842 -10.194681 -12.77996 2.4003322 16.566545 -10.188734 1.0011243 12.709836 15.365855 19.534355 16.918816 0.89858174 -26.741259 -5.84083 16.293566 -31.701601 41.35729 29.611832 -10.520946 17.48074 22.229177 7.3959737 -29.561127 30.447157 37.050804 -0.9734675 3.9350507 -1.9816872 41.99917 15.275985 -5.2160525 -7.5125175 5.8761816 18.27812 42.10763 -29.386608 -9.598927 30.314085 -25.073307 1.0273145 15.869077 0.6498096 -28.854206 8.744297 -0.8997609 5.602162 31.744516 19.039103 31.352009 -14.017717 -32.13932 0.9447772 -23.97784 -14.165095 8.149632 -20.329582 50.65295 15.921346 -23.489029 -1.940861 5.085461 21.098667 15.056514 -1.5734849 -4.610607 -11.112904 40.655457 28.171768 -17.767517 -20.367764 3.5523505 -3.297015 -18.58246 8.487402 16.620157 3.1975365 -3.8281863 -3.6248577 9.822779 6.054533 24.21337 18.735264 10.340255 -8.357827 -5.498308 7.95824 10.675017 3.4645917 -0.39533392 -2.3136482 -14.910254 -10.880583 12.111492 24.996895 5.341223 -0.4607454 11.018218 3.1822305 12.880629 17.51283 7.421331 -3.0342453 -6.534209 -1.2654678 0.67533505 15.044477 -15.559367 3.7069914 16.776405 -3.1536644 -5.355419 -0.53967416 -14.489375 13.16805 -23.53464 -8.66151 -15.68374 8.3721895 -9.213147 10.587319 2.505406 12.075604 -15.32597 -4.269575 1.0410051 2.3518066 20.35911 -1.9026499 -15.453832 -4.1857133 6.3119493 -0.28729272 -4.0421896 -6.8668466 14.139141 -7.74918 -0.90022767 -10.171455 -11.96836 1.194586 21.492115 11.341463 -1.9336236 11.070935 -3.5636187 10.186994 12.788624 -21.211327 -0.90449196 4.206717 -3.4523704 -15.467162 -4.3253756 -0.4658838 5.3973746 -2.5224304 12.6342745 10.470413 17.65622 -11.941002 -0.22364882 0.91489977 10.255375 5.3513865 30.531523 10.559013 -2.7759697 -8.395504 -1.0806178 3.7159798 -9.969726 -4.1140842 -2.9256506 8.161013 21.66431 -11.103787 -3.4604142 -4.4205446 17.128096 -2.111717 23.720179 -12.94457 28.863905 -15.159607 -1.9267011 -27.11892 -6.244055 -1.5754472 16.075294 11.180119	UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It has a role as an Escherichia coli metabolite. It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-).
168718	4.374946 21.761509 2.7436314 -6.27506 7.7674513 -27.365465 -4.309667 15.544015 4.8871727 12.9514 15.62214 -14.581424 -0.4544204 12.044682 8.39923 -7.2380843 9.088187 -1.030463 -34.44551 16.313765 -19.949347 -17.901268 -18.307388 -16.97183 -14.207849 4.9383817 3.4934325 18.194017 -7.2276235 -14.168741 -0.9145914 0.40323249 5.6786194 15.767179 16.978506 8.37035 5.9311028 16.532143 0.82390237 1.9454696 -13.22947 4.13858 -4.1346745 -8.970445 -17.240139 -1.0375961 10.873942 -1.2820127 -2.5733132 10.772198 21.23695 -0.7341702 11.549187 10.7558 16.415377 -4.089255 0.043714195 -3.2955835 -9.627817 -12.111077 3.595687 -10.180402 10.94152 13.839646 -6.8147607 -0.3913985 4.9837437 1.8432143 3.4874527 6.009406 1.0788529 8.799677 -19.717714 9.501829 -1.0965981 1.2566973 -19.819775 10.112622 7.4168997 8.30623 -6.135847 -10.794822 -0.71819866 7.0586557 0.90201527 -3.5065277 12.117491 5.11831 16.410152 -10.061703 -5.0144806 -5.77757 6.024251 5.128778 -5.337094 -0.5271892 14.436529 -3.0827384 1.5711497 1.3941345 8.076271 6.570762 -13.234249 -2.6970704 3.1162193 -3.0233786 0.80202115 -2.244349 7.0322595 20.343534 -17.77825 -6.810056 -11.327553 -2.9679573 16.329586 -5.0039005 -0.21100701 1.3730335 12.008963 13.787573 14.700507 -2.0751686 -26.13892 -1.4789579 13.500873 -20.510752 28.112446 15.528529 -4.07729 19.771173 12.466018 3.3265452 -19.84493 18.764366 27.629747 2.5296507 5.553125 -1.8537139 25.084473 18.173698 -1.2473763 -5.920564 4.5371575 17.11588 29.617167 -22.239796 -6.4745336 24.736193 -24.996681 5.030753 19.964231 -1.8912483 -26.409515 4.54474 -8.198744 5.8379974 20.606287 18.62693 21.26659 -15.13161 -12.463252 -0.3196052 -22.203974 -9.512361 9.527463 -12.400399 33.79592 11.460694 -16.256388 -5.6705494 5.880117 9.254503 15.194907 -6.749497 3.1491098 -7.364018 23.572289 8.082316 -2.5042307 -1.1741217 4.689 -3.5486786 -8.766487 -2.442861 15.771241 1.2668165 -3.9566102 -4.222049 0.83639395 -2.7274945 18.155138 7.7447443 3.9098115 -5.3356595 -7.912599 6.779261 4.4379597 -4.9618316 -4.117078 -3.3019338 -6.9278293 -14.821831 12.188732 16.573025 2.5635033 4.5762205 3.0317216 -4.2599864 14.502643 14.638431 4.7535286 7.652375 0.03188534 5.273825 2.8911493 13.280557 -6.189898 10.216532 11.165694 -2.7447946 -2.132395 -13.090076 -10.198326 6.3794503 -16.326845 -10.131074 -2.6489325 1.4643176 2.9162574 -4.4441814 0.60972667 16.015017 -5.919141 -5.255605 -2.7340312 2.3036122 14.255381 -3.1143084 -2.2697961 -5.965746 6.3337092 -0.7941965 -3.272256 -4.4457426 10.707309 -4.3743024 2.5727754 -8.590703 -4.693394 -0.86304927 13.969624 11.014193 6.2804356 0.13889083 -4.9752183 8.622016 4.3659973 -21.090086 -4.144547 -4.183003 -4.756107 -9.570556 -6.7619715 -0.34915474 2.3876796 -5.062009 7.859139 4.420411 7.772663 -4.1843166 1.5495362 6.051707 12.454213 0.55327666 25.519459 2.216056 -1.6095787 -10.534764 -0.91564584 3.3166988 0.016375363 -9.6804085 -8.808607 3.7430577 12.04723 -12.516948 1.678832 -6.1607304 10.060144 -6.31413 13.737044 -4.487716 16.594545 -6.4377227 2.2466784 -17.665104 -1.6755741 7.345989 7.0757313 7.807346	4-hydroxybenzoyl-CoA is a hydroxybenzoyl-CoA that is the S-(4-hydroxybenzoyl) derivative of coenzyme A. It derives from a benzoyl-CoA and a 4-hydroxybenzoic acid. It is a conjugate acid of a 4-hydroxybenzoyl-CoA(4-).
40488288	4.781478 7.617498 -0.76106715 -5.7448354 -3.0471635 -5.29957 -5.78588 3.0065742 -5.4090247 4.770577 7.786058 -7.1185493 3.2760684 5.426948 -0.023501232 -4.492084 4.3297334 3.1869724 -9.654108 3.2073703 -4.9923954 -5.0061364 -2.5495565 -9.517887 -3.9460633 4.228977 3.4519157 11.503303 -4.718214 -5.4848385 -1.3961521 -4.4188714 -0.6668848 5.691464 9.261511 5.6163034 0.26294598 7.1327815 -1.9891005 4.923852 -0.7634718 -5.875571 1.415148 -2.678988 -6.676303 0.95436156 1.0415934 -0.7809651 -2.3993294 2.6327877 6.7985563 2.8672934 4.813482 6.1616945 1.3881238 -2.2387557 -0.19395483 -1.4091424 -0.18089718 -2.5799255 -0.31223178 -6.735236 -1.8011476 7.7025747 2.5884242 1.2257029 2.1156552 0.5876018 3.1698675 -4.260264 3.6247046 0.7548471 -4.843521 -0.37382492 -1.5922147 0.08759841 -4.288488 7.4447703 4.9323273 3.8606322 -4.0863543 -3.2829733 1.1196572 6.240889 1.6267889 -1.9696277 -0.85844356 0.18905938 10.024377 -6.2104187 1.0886242 1.9242146 3.6760945 -1.8690312 -1.684036 2.4367678 0.07875785 -0.08164919 -0.40367332 2.6981516 4.0189533 -2.7304885 -6.8132677 -3.5469582 -3.444271 3.8697405 -1.5332193 -0.4292535 1.9159813 5.199817 -4.84364 0.28411403 -8.33022 -3.1880744 1.3695216 -0.67478603 -2.65955 2.629234 5.5372753 9.104374 9.85022 0.5358129 -1.5231712 -0.593632 5.718985 -12.59507 7.346118 9.042626 -2.7501245 6.16112 9.44748 -4.3356175 -6.315761 0.86953336 8.619973 -1.2002054 3.08889 0.72479653 11.075004 4.214322 -3.900896 0.7087144 0.5201845 7.214774 5.9994316 -11.071139 -3.7296288 5.479329 -5.073099 0.23800853 -0.11437046 -2.1044679 -11.3833065 2.3000407 -2.0369284 -0.97838545 3.2161665 6.7239556 8.801108 -3.2180145 -8.555889 5.570392 -2.1739469 -6.0611687 5.4444213 -2.0818548 3.0181837 6.175924 -2.899621 3.4296055 -0.7656771 6.8522854 0.061617613 1.2328007 -2.7625523 0.39128172 7.8942413 3.8579123 -4.654673 -5.0123987 3.6036682 0.47777998 -6.5659504 -0.30247158 5.4722652 0.73428154 -4.4826922 1.335264 2.7036746 6.1159167 3.4204717 9.741591 1.0609615 -1.9488103 -0.6496028 3.3363717 5.4559116 2.6187844 3.151012 0.5079911 -0.9155319 -1.605075 3.0591216 2.8012722 1.8316115 -1.8711241 1.3055099 -3.408875 3.5247169 0.0022056103 -1.6445916 2.5150192 4.551444 -5.8891397 4.151463 -2.4073474 -1.7742461 -4.622294 3.7349408 -1.5541632 -0.9154198 3.079037 -4.724118 4.6010704 -12.432839 1.0739639 -1.5967708 -0.35035312 -3.6837218 2.005347 2.0597847 1.1853061 0.48694152 -5.043194 2.7401261 -1.6467907 6.4333572 -2.6219296 -2.6841292 -3.8723352 -2.1801126 -3.9636045 -0.8915101 -3.0003548 2.0136702 1.8570144 0.35466298 1.0063642 -3.164911 4.934954 6.3101077 2.1288414 -0.43398485 2.4261749 0.18315554 -3.282997 9.213617 -3.7560554 -3.8324928 -4.659782 2.2544692 -5.4211006 -3.8660357 -1.8373979 -0.7778895 2.7806172 3.8557131 -2.51166 5.9572287 -1.5163237 -1.9344049 -1.4313363 2.2301066 5.7837477 1.4389162 6.2929816 0.9915339 1.1373816 2.458208 -5.2632275 -8.848337 1.5031848 -3.7497866 1.4826481 6.840105 1.2121594 -0.27955616 -1.8148745 7.4184375 4.6003203 5.084365 2.5544722 6.336262 -1.0630349 1.2199041 -5.512353 3.1145403 0.7606603 1.8979082 4.1991787	Prostaglandin B2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin B2.
70678750	-1.055407 10.535021 -9.609201 -2.8447347 -6.8356543 -12.573142 -7.1679144 3.2033741 6.623168 2.7221699 8.970473 -12.666588 -2.9470568 21.856014 5.976671 -2.939152 12.8590355 3.0062046 -22.931387 6.8010736 -4.698315 -16.972553 -5.7267017 -2.8738916 -3.619364 -0.062831074 -0.8724956 16.789658 -3.482665 -7.9019394 0.90083116 -2.3935695 6.6459055 10.317108 9.376415 6.1643877 -1.6974779 3.1581063 -2.4146514 -5.615437 -2.6709502 5.6887903 3.8350897 -13.456918 1.7352514 -8.437409 9.8523445 -6.672407 2.4322712 10.887943 11.743344 -3.330908 7.023282 7.45704 -0.042984888 7.707351 -10.012589 -4.5356164 -3.0299747 -0.67430943 -1.4838289 -2.811057 -8.704038 7.8023543 -4.7407365 -1.6025267 8.123717 14.161204 -2.7058787 6.6443872 4.7615356 -0.3524806 -3.5732374 -0.5444479 2.6027691 -8.627981 -12.460472 22.757906 15.53553 17.840525 -3.38868 -7.38709 3.6233506 5.824129 1.6444386 -3.550373 1.6024511 -8.355573 18.772652 -13.1122465 -1.3485391 -6.439201 -3.6674592 -0.47481585 -3.8000908 5.798929 5.194746 1.9350407 -4.434471 0.024062015 0.10032843 -16.329134 -17.542925 -2.0326374 16.12855 2.686708 -1.1181346 -7.4030323 -1.434877 0.43237913 -9.306601 -2.1714559 -2.042509 -3.2607605 17.329319 -5.9720154 -0.5555873 -5.4366875 10.368361 14.2130165 8.20718 -0.2055046 -13.238797 -5.1958227 15.138327 -15.878587 16.646435 7.3516436 -8.942494 7.9374757 6.7852488 1.9315151 -15.517728 1.625939 27.763594 8.594516 3.6219323 0.30793762 8.340179 20.667595 -4.7720585 -5.3835716 -7.1013994 8.49505 13.284031 -8.237469 -9.442699 5.2656903 -12.356066 -1.956642 13.672677 -4.469223 -28.564945 5.9500294 -2.906343 -0.07115507 15.791263 4.2679887 -2.7190304 -14.610629 -6.81114 5.3072443 -7.9916053 -5.5363345 8.574666 -6.327392 22.80621 8.7430725 -7.3330517 -10.624457 -1.4840825 5.4761252 10.30179 -6.100859 -3.6982086 -2.8936393 6.2188983 4.598766 -0.6315683 11.845874 -0.740318 -1.9985603 -17.727028 -8.750008 2.6494184 -4.762553 -9.610214 9.638717 2.6517656 -1.5775783 4.419302 5.2486525 3.6681595 1.1458683 -8.776235 -1.0833173 9.706335 -4.6309013 -0.71783435 0.82864964 1.7921572 -15.525179 3.4255538 11.46125 3.7395 5.578765 -1.2795169 -9.6363125 8.187583 1.6788781 2.8721392 11.453255 1.2551404 -3.3294578 4.031015 2.2720952 3.0392504 5.0524673 -1.1789635 -3.5524247 3.0014427 -16.050135 -4.972773 1.4478498 -10.476533 -7.3035264 7.3208323 -8.179025 2.549393 -8.472796 7.95608 11.220436 11.464497 -4.108133 -4.406708 -2.1460652 1.1668196 0.41570494 0.20218658 -10.3076 -4.1600337 -17.279697 -16.604095 1.3526509 3.5297012 -7.1968474 7.010496 -2.0690138 -3.7885628 -7.753212 9.3917885 10.516869 1.9832363 4.2481813 -1.2894787 2.9865174 9.240397 -10.1214 1.6750759 -6.3234015 -3.720787 -10.989848 -10.028391 5.6114783 -12.024485 -0.21633956 5.6325035 0.22805406 3.3223026 5.6533475 4.714906 -4.7521544 -0.8839805 17.214214 16.24893 1.6009845 7.7719107 6.5950236 2.0618322 -4.1431036 -22.380138 -11.178221 -6.350992 14.295169 12.417087 -12.757005 -7.73896 -0.5123717 19.70005 5.8064 -2.1313736 -1.0907614 19.861383 -2.7774086 2.1255145 -16.63627 9.887362 -6.285022 1.2095609 14.082185	1-hydroxycrisamicin A is an organic heterotetracyclic compound isolated from the culture broth of Micromonospora sp. SA-246. It exhibits potent antibacterial activity against several Gram-positive bacterial strains. It has a role as a metabolite and an antibacterial agent. It is a cyclic ether, an organic heterotetracyclic compound, a gamma-lactone, an organic hydroxy compound and a member of p-quinones.
19371515	3.195549 9.467565 -4.870269 -3.3078902 -1.4485395 -3.9159865 -10.630476 3.1040208 -4.4650836 2.6741033 6.4544544 -6.6651692 -0.22388268 13.847599 2.017803 -1.9437656 7.607137 3.098056 -5.5849376 5.5314064 -6.026583 2.4177153 -6.3627 -5.0678897 -2.0550885 -1.3301883 -1.2728008 10.841079 -2.7576218 -3.0788338 0.761795 0.18918769 2.1513546 3.6949947 3.8700116 2.5139136 4.810332 1.1256046 -1.4693904 -1.8414803 -4.208206 -0.9087938 4.563945 -2.7627351 -1.4938098 -0.75521815 8.086565 -6.7157226 -0.4331329 -1.0347711 4.919951 -1.6749873 1.632515 1.2527649 -4.626451 1.3731167 -3.3896558 -3.369236 -5.6135693 -1.0965139 0.68393564 -1.0713321 -3.3758233 3.0617847 -1.0561237 2.262272 -2.0830758 1.8940929 -1.3515874 1.7368004 -0.18229967 2.0973563 -0.34384072 -3.693365 1.214176 -1.6442152 -2.3162277 10.095042 9.494774 8.325499 -0.40148354 -4.512938 1.0132858 5.188325 0.399875 -3.97913 2.299966 -4.3761053 12.398985 -7.5698133 -1.3080845 -5.5998335 -2.4369555 -1.1747302 -3.5736618 5.7954936 -4.304884 0.05949095 -5.805001 1.2214704 -0.9553727 -8.833832 -6.6893735 -2.2106419 3.8400135 1.0521152 -0.8657474 -3.951153 -1.7264216 3.1330733 -1.8315097 -2.8722296 -2.0887523 -2.879479 9.331681 -4.7910132 0.4061519 1.4339383 5.0337963 6.7967763 1.3658566 -0.46575555 -4.8702426 1.9564289 8.564915 -7.877452 8.2668705 5.705262 1.5656134 3.6723092 4.5124717 1.0044295 -11.644405 2.5936978 9.160038 4.021244 1.790876 -2.2218032 2.9650004 7.25935 -2.7257106 -0.07308744 1.2791849 5.6875753 3.9930253 -2.8572533 -4.973059 4.674177 -4.9027004 1.1398203 5.517795 -5.210946 -10.587724 0.33921134 -2.559824 -3.331145 2.6412673 1.4924667 1.8199068 -5.8184977 -1.800223 0.7285509 -9.187881 -3.195231 -0.26845747 -6.2618823 8.174979 2.657747 -0.3313023 -3.2454445 -3.9224606 -2.2413685 6.064865 -1.8455247 0.8374125 -2.0126643 -1.2652622 1.4360548 -3.6113527 3.2169173 6.789474 -0.018508688 -3.9532435 -2.3290396 5.2224436 -3.235908 -4.2185526 5.0586433 -3.4686396 1.6933646 8.7460985 -1.1747664 3.0291913 -3.118075 -5.6000066 -1.5346103 1.6641152 -2.8677146 -0.06087058 1.8087456 7.542357 -6.539704 1.9806851 1.1211032 3.0981748 6.8434014 3.0559473 -3.489439 4.472253 4.686598 1.6631534 5.129019 2.5986092 4.0859113 5.685565 0.049891204 2.721059 -1.3761702 -4.1185875 0.0065087974 5.7720003 -10.059605 -5.1441355 -5.3151402 -4.7955203 -1.7086473 4.874816 -5.7871842 0.4617476 -3.8011086 0.0104598105 2.5381482 5.1196313 -2.1574602 2.1036572 1.3089491 -2.6302905 0.80586356 2.7261477 -1.7243743 -2.495541 -10.360757 -7.8929925 0.5328364 -3.3428178 -2.1420796 3.9457364 3.67261 -3.9454727 0.6089159 4.940828 6.482078 7.81885 -1.7803142 -4.3939133 0.70455325 5.4838114 -4.5257187 1.4849254 -7.489073 -3.088827 -2.3402805 -6.8497405 2.8131688 -9.588188 -2.6280162 -2.514015 0.4388664 2.6547346 5.802416 1.1781346 -1.1948206 -0.15169552 9.960935 9.288856 -6.177061 1.7036241 1.7936233 -6.0069075 -4.66788 -11.055939 -4.530274 -6.4509516 6.2232103 3.39034 -6.077988 0.24171926 -1.1473895 3.7941675 -0.19903025 0.1815072 -0.2764005 8.178524 -2.5189488 0.7346345 -6.1321664 1.3927604 0.095311135 -1.4042823 4.1408873	Alcaftadine is an imidazobenzazepine that is 6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine substituted at position 3 by a formyl group and at position 11 by a 1-methylpiperidin-4-ylidene group. An antihistamine used for treatment of allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is an aldehyde, a member of piperidines, an imidazobenzazepine and a tertiary amino compound.
91972264	2.7963932 3.9944093 1.3351567 -2.8859367 -2.8659964 -5.9610257 -5.9070344 1.1200038 -5.143862 4.784066 5.349155 -10.555134 -0.21421173 1.8118837 -2.9115703 0.2463613 0.64496505 -0.8506405 -7.955484 3.5925672 -8.6899805 -6.569606 -5.35522 -7.3165545 -4.4998055 6.00909 1.507467 9.412257 -2.3978598 -5.7427006 1.8534032 -7.1687274 -3.9175155 4.9806542 7.1590514 0.41586858 -4.9875517 5.8607674 -3.7593007 5.6168227 -6.2036257 -3.8989117 0.67645025 -0.23458496 -3.796426 -1.9952707 0.24512362 0.9009695 -0.61294127 6.6764016 5.2831526 -1.8375379 3.121489 3.281726 4.4310565 0.0068313703 2.047497 2.3596933 -4.140551 -1.6679173 -2.3439438 -6.5311527 0.64370984 10.868666 0.76537627 -2.2709193 5.1621847 2.0060496 2.067339 -2.6240556 -1.50785 4.2198706 -5.7478766 -1.6037 0.555829 -3.535799 -4.9250774 4.334968 1.4771193 3.5827792 -4.384757 -1.6092803 -1.2672739 5.8063946 2.6442025 -5.0208993 2.7224631 0.89259154 9.063465 -3.4547892 3.0426192 2.4961307 0.2791612 -0.3248409 -3.355016 6.261727 -1.7760271 1.8413483 -1.2208264 -2.5414488 3.091233 -0.76015675 -6.644449 -2.1514385 2.0157733 0.36912173 -3.576835 -1.280333 -3.1602988 7.996193 -2.5639637 -6.1843734 -5.284966 0.11207365 5.9676194 -1.4037092 1.248032 4.0159264 6.101803 4.70454 4.918201 2.234177 -6.7158966 -0.34212118 3.6571941 -9.082833 9.758239 8.484256 -0.6046901 2.543266 9.1774845 -0.6451267 -7.9077053 6.3215485 6.8445954 0.38737267 5.3341994 2.8496125 10.266124 1.448475 -3.586242 -1.9175367 -0.7511406 4.8354416 6.396684 -5.5994987 0.10837308 5.307845 -2.250086 1.4803851 -2.1149058 1.5028058 -10.274004 -1.6491045 1.8705959 -2.451037 7.943283 3.568082 8.1832695 -2.1089196 -10.493234 2.1304297 -4.4609113 -7.7625637 -0.09186256 -3.6836417 8.068264 5.5952168 -6.508258 1.8434391 -1.4142504 7.9768515 -0.25226387 1.2678463 -3.6659963 -1.800755 6.168572 10.45394 -5.4122586 -7.8246403 1.8727227 2.0702026 -5.559027 2.3927183 6.4858165 -2.6957428 -1.0127289 0.43583196 4.420542 5.628097 2.8712888 7.5288887 0.9497784 -1.9146208 -0.39265618 1.9099578 2.9270217 3.4588044 1.0421875 0.66890144 -0.7688463 -0.22978531 4.269904 5.5737944 2.4711561 -1.1976366 1.9008679 1.1737044 -0.032662608 3.8011084 2.9500437 -3.9093034 1.1736351 -2.353887 1.4684544 2.9335537 -2.8724265 -4.671562 0.8227823 -2.4092484 0.5107609 -1.2495528 -4.312719 4.652193 -9.504293 -1.7796657 -4.653964 1.0445341 -6.3015842 2.8342178 2.8780818 -0.0986612 -2.5031118 -0.9758169 4.57665 0.13361561 6.2868285 -0.57686365 -3.188179 -0.781961 -2.5554225 -0.2523595 0.77978396 0.1337091 3.6227813 -2.162702 -1.135536 -0.008976068 -3.0372045 -1.1198132 7.209552 2.6506727 -3.3107955 3.5910697 0.117664315 -0.19881955 3.5738223 -4.5179257 -3.1755283 1.2693743 1.9301994 -3.9469368 -1.6111711 -2.3495984 -0.30681333 2.439278 0.54541785 -2.2568378 7.190664 -2.50971 -0.43225545 -4.474751 -1.5282316 -0.71235144 7.782155 1.1873322 0.37832105 -4.0279236 -0.66151595 -2.8693624 -5.0568414 -1.3779026 -1.3722185 2.2926037 7.3808255 -2.954002 -2.064414 -2.432727 6.740207 1.1381631 5.6597395 -2.0198689 9.35862 -6.455897 -2.0053475 -9.06946 -0.076772295 -2.3208175 1.6696414 5.2940054	Ketomycolate type-1 (X') is the conjugate base of ketomycolic acid type-1 (X'). A class of mycolic acids characterized by the presence of two proximal cis-cyclopropyl groups followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
8093	0.4422754 0.78145987 0.27673715 -2.2163966 -0.29058805 -1.0669369 -0.88000035 1.7487524 -1.9751912 1.7826006 2.1744368 -2.7643933 0.76202923 -1.2520778 -0.5659871 -2.0922801 0.35007584 0.4888389 -3.2749946 -0.69927526 -1.3931317 -2.057602 0.055382833 -3.8425634 -0.45785916 1.2915038 0.548804 3.0995545 -1.8899224 -2.7241113 0.0041624093 -2.0442593 -0.29396576 2.0437393 1.6000221 2.0235636 -1.3286998 4.047187 0.12127988 2.7541852 -0.29640496 -1.6471975 0.21245238 -1.4417127 -3.2761924 0.17534816 -0.474087 1.056182 0.3125479 2.4584541 2.3272169 0.7035453 1.8499584 2.604151 1.5196857 -1.4592565 0.8323215 -1.3112901 0.15965068 -1.1569244 -0.4538686 -3.3811243 0.9314275 4.0242643 0.60822964 0.733009 0.47675928 -0.9715469 1.3333277 0.22150353 0.45381114 0.07245193 -2.7482672 1.2217085 -0.86411214 -0.25076535 -0.9017434 1.5535444 0.7167973 0.28801638 -2.3389053 -0.6479498 -0.2096702 2.5356755 1.3394763 -0.54733765 0.89480054 0.55240685 3.5391119 -1.509738 0.437323 2.5920162 1.497735 0.6320363 -0.048275493 0.19084595 1.2253877 0.014073275 1.6473167 1.1545246 1.4506431 0.6002742 -1.7403141 -0.50720316 -2.891071 1.7787628 0.13554381 -0.119381495 0.7463508 2.883431 -1.3713677 1.0770663 -3.322324 -0.6712511 -0.03463147 -0.13730884 0.12879848 1.9139857 1.6248575 2.9307907 2.729104 1.1422693 -0.9414501 -0.46235454 0.7300382 -4.185031 2.782387 3.108694 0.8629893 2.4647143 4.0076284 -1.4254146 -2.8799648 2.2495005 2.271813 -0.23904173 0.86461264 1.3834918 5.6675563 1.2495811 -2.3626068 0.1784566 -1.0777712 2.0997622 3.5143929 -5.794174 -1.512942 2.8634784 -2.6168451 1.0006915 -0.03768444 -0.13299681 -3.5672483 1.4749019 -0.9079257 0.22678317 2.1046944 3.2354453 4.830754 -1.0348217 -4.2856836 0.8105836 -1.6340457 -3.0877495 1.9865757 -0.29000878 1.9826648 3.5126617 -2.5881424 2.3281748 1.6222211 3.7314448 -0.2709483 1.4178007 -1.1402858 -0.45914978 4.7349777 2.9945707 -3.6061606 -4.31324 0.84932125 0.30532745 -2.2120805 1.0266212 2.3942642 1.311203 -1.9384192 1.0492352 0.9458117 2.44151 0.89601547 4.3726645 -0.11231284 -0.36497548 -0.026367024 -0.1306948 1.1309651 2.210344 1.4457172 0.88540804 -2.2276263 -0.7469753 0.93774927 1.9388354 -0.40158367 -1.8770325 0.607625 0.26910675 0.1866701 0.8960044 -1.4248928 -0.25681007 1.7340888 -2.939717 0.93647885 -0.018491164 -2.099212 -1.0741144 2.4269235 -0.48895526 -1.0117825 3.0687675 -2.4993494 1.9127474 -5.5545216 1.4733156 -1.2316169 0.84353644 -2.2697191 1.7486616 0.49971104 0.6207998 -2.1977506 -2.3611035 0.6819695 0.96450126 2.9952662 -0.39451045 -1.5416628 -0.23380008 -0.088711224 0.37730923 1.2594779 -0.61519897 0.5890793 0.16838846 1.225646 -0.24101016 -1.7806226 1.8038847 2.054469 -0.15025681 -0.57557416 0.38493466 0.253743 -1.0265279 2.0423126 -1.4002341 -1.7973205 -1.8133363 0.8331143 -2.4175217 -0.76932716 -1.4764283 1.570796 1.0296198 0.21797714 -1.6487902 2.6378782 -1.1226251 -1.5371192 -1.697348 1.3994713 1.861411 0.14900348 2.2254314 -1.4916325 -0.68948364 2.034677 -1.0358402 -3.1378436 0.73933816 -0.71251297 -0.5821278 2.6666734 0.7577195 0.9254799 -0.6693479 2.5495865 1.6736104 3.7784114 1.0999528 2.291574 -0.57361054 0.82268125 -3.5059397 1.6801952 0.20853248 1.3369889 2.0549703	2-octanone is a methyl ketone that is octane substituted by an oxo group at position 2. It has a role as a metabolite.
45480615	-2.9563966 12.887654 5.770655 -0.30735868 0.27034247 -34.62687 3.2461827 -1.9360957 22.263546 7.380271 -2.210122 -7.7437615 -19.764627 18.183548 10.300739 -1.7555827 11.843112 -14.626975 -46.120316 20.491556 -11.678952 -28.161085 -18.864573 -6.871189 -17.980398 5.0333285 1.4984865 12.4322 4.1728773 -9.498357 4.681352 -2.2093716 4.203601 15.36719 33.734596 -2.1399834 -9.360012 17.830673 0.6733483 -1.6626526 -21.880377 6.5080185 -3.382019 1.3073604 -3.525325 -1.1813585 -1.8537582 10.449353 0.13659053 37.35443 11.484945 -7.1033287 18.230032 -1.1137421 27.400791 2.65549 -8.400798 17.942776 -7.7885604 -1.324353 6.6299033 -12.418172 -0.10383712 12.393005 -9.856311 -2.6672668 6.653604 9.917025 -1.1437607 -16.261566 -0.25449377 7.819226 -18.718067 9.75757 2.230596 -12.731221 -30.713928 21.959728 -0.67924553 6.025506 -17.940876 -11.515111 -7.4608912 5.6242104 9.3969965 -4.459854 15.754237 1.958812 13.099949 -7.355637 -2.662969 -1.3032461 -1.3967845 3.040354 -3.6850162 -8.436357 13.428822 5.3362503 3.2275703 -8.661063 17.118792 -3.8525794 -23.008913 -0.42941612 20.506336 10.060641 -2.2711644 0.97827107 0.89710844 7.9392843 -13.896857 11.256049 9.716878 -3.59077 26.731213 -17.960068 -7.0914245 8.627288 19.54915 12.256512 16.58338 6.2094007 -19.930485 -7.2014785 10.71799 -37.09129 28.824486 12.339502 -24.942238 13.094271 -1.5493184 5.2870884 -22.863981 29.108765 38.65655 9.319966 10.469617 -5.8151517 23.055614 26.137573 -15.478413 -0.4249366 5.451125 5.5460606 36.439156 -8.551885 -15.083263 28.336166 -23.497416 4.1931534 16.082424 8.5967865 -16.310305 5.7597947 -1.923012 10.101858 33.216457 16.450851 32.98884 -9.658601 -32.007088 3.3225784 -14.286531 0.83817786 7.973958 -3.426341 50.142292 14.516904 -19.471474 -2.3087573 15.297728 21.486103 11.678185 -3.0067928 -6.085449 1.8721092 19.037365 20.280031 -4.3497915 -1.1491623 -20.293474 4.2674246 -18.386368 -0.33447725 1.0690025 -8.554137 5.1728926 -14.985182 5.6179566 -2.386015 10.372591 10.595297 4.6254773 11.676956 3.4672916 12.355693 2.4530425 1.0021029 3.8281379 4.9362693 4.222078 -0.93298835 10.80358 24.631733 10.938468 -0.2151177 -6.1662726 1.0383878 -1.2061377 14.480097 4.700164 -4.9825234 -15.824367 -7.8455796 -10.410359 15.029111 -0.12471533 0.7947105 5.2308083 -11.9810095 -4.6817293 -4.985269 1.5170197 16.134209 -6.8382745 -18.709711 -18.103132 4.03739 10.48258 5.701377 2.156029 4.4932094 7.5413184 3.9395595 -6.076742 1.7143356 20.691944 -1.513706 -24.156282 -12.500194 -8.322994 -3.2774827 -2.889567 -1.1659293 15.699849 5.380635 3.6203902 -12.105515 -3.4616303 -7.5670905 6.6293435 5.575572 -13.049441 11.867081 13.066606 16.114988 0.49354884 -26.268904 -11.548793 9.423529 -16.485144 -8.400485 3.0130467 -1.488512 3.0909896 -6.787512 12.497422 7.284194 17.512783 -1.0833906 2.1602695 -0.72049963 0.9419531 -0.8979684 27.273827 23.160963 -2.1707106 -12.386017 11.148979 10.832913 1.204835 -7.943065 4.0559874 2.1184845 15.304546 -16.738762 -12.741287 -10.002062 22.524769 6.301733 3.918892 -11.245625 31.542568 -3.288674 5.8223743 -26.00108 -3.7679954 -8.276333 12.166741 6.216218	Alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap is a branched pentasaccharide consisting of alpha-L-rhamnose, alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->3), (1->2) and (1->4), to the the mannose residue of which is also linked (1->3) an alpha-D-abequose residue; epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.
557527	1.5139854 2.725524 0.72473115 -5.1371007 -0.14014077 -1.9271027 -2.2726688 5.725514 -5.169436 5.1249604 4.2629538 -5.1195207 2.1674538 -0.63668007 -1.163384 -2.8169115 1.5199778 4.5577607 -6.510817 -0.7342637 -3.8341556 -1.5449027 -1.2939234 -9.946415 -2.92677 5.183424 0.73189676 7.9726286 -4.459484 -3.2815 0.38707903 -3.4997146 -0.94992816 4.5016823 6.9871335 4.855743 -3.6166568 11.31088 -2.5042412 5.0732055 -0.7775928 -8.993836 0.07094669 -0.48681942 -6.693022 0.2910838 -1.7096267 1.4557304 -1.7038414 4.6821804 5.438163 2.0437236 5.7785487 4.090077 2.920648 -4.941029 -0.62116 0.021029025 1.0877231 -1.8191917 -1.2730379 -7.0153875 -0.7897323 10.783062 5.005056 0.88050514 -0.94419456 -1.3181579 4.3995433 -3.5929976 0.95809764 -1.5793989 -2.552586 5.249769 -1.3907542 0.8908432 -1.3831822 5.087859 2.1723576 2.0253515 -6.049422 -1.119047 1.2813399 5.705488 1.1685767 -0.052397154 1.5441566 1.315097 8.45786 -4.74375 1.2139763 7.068876 5.600584 -0.7422025 0.15335199 -2.5858397 0.5677025 -1.4492131 4.243536 5.564643 4.514011 3.7021747 -4.279283 -0.5146582 -7.6231365 4.5005865 1.6424981 0.8566488 4.5353527 5.7767196 -3.8274798 4.0885754 -7.613025 -1.2744924 -1.0765673 -1.1537342 -2.1829045 2.192863 4.845379 8.323248 8.728433 3.589943 -3.8292289 -0.75419724 2.9749262 -11.981703 4.117933 6.6812625 -0.2126562 3.446438 8.16926 -7.3394547 -3.260848 2.3702986 4.380033 -3.2820303 3.9666555 1.5538768 10.124147 -0.044406936 -5.6180844 1.0479159 1.2159944 4.254286 7.635424 -10.825498 -4.175518 8.764788 -8.298839 0.63529813 1.493243 -0.5521302 -6.018213 2.7516062 -2.4707282 2.4089758 2.9689426 8.226278 11.8874445 -0.45677012 -7.1797595 3.8326004 -3.6470013 -5.64793 5.555188 2.001047 2.1203723 7.8491464 -2.6035564 5.3625703 2.3887613 5.677055 -2.1983469 -0.8082628 -1.71617 -0.931585 10.348705 2.003055 -8.704889 -8.4953165 1.4806702 1.0887544 -2.2676091 0.72922283 6.64094 2.7947853 -3.3917122 -0.55925906 4.2741632 5.9418178 2.749129 9.849293 -2.4771032 -0.7431814 -0.8309531 2.816188 1.7161964 5.0512943 5.517087 2.1428177 -6.2462683 -0.9885285 3.7801032 1.9106785 0.56920695 -6.74419 0.58021694 -0.5508112 0.3732569 -0.09657273 -3.6870213 1.3268577 4.3437376 -8.607743 0.76458275 -3.6676447 -3.9872139 -2.4455764 7.0306783 -3.356896 -2.8093014 6.759002 -3.7720175 4.4038806 -14.307102 3.1082783 -4.1615844 -0.59474516 -5.459871 5.803036 -0.8745453 0.106897295 -2.3024068 -3.480606 1.0060656 0.05436673 8.435868 -0.9376687 -3.1584659 -0.39072785 -1.4837562 -2.722322 3.7108042 -3.1064546 1.3807492 3.8957233 1.2464228 -2.0942342 -3.359758 7.467765 4.2405295 -0.68486106 -0.06312547 2.0348458 2.2682395 -3.2179728 5.537792 -7.2970047 -5.2195983 -3.1327548 0.79514575 -4.029161 -1.6081072 -5.168929 2.0915713 0.2590671 2.3307066 -4.9621787 6.2193117 -1.1263419 -6.004313 -3.4383252 0.17606762 1.9693842 -0.9873106 7.8473406 -1.9223311 -0.90089893 6.364357 -5.0426097 -7.010118 -1.1297233 -4.4472895 -2.0480337 6.1522236 2.1460137 0.20069353 -1.4579127 5.736426 6.162524 5.086987 1.7967964 4.4148064 1.6652579 2.4565868 -2.781187 5.047881 -0.12658642 2.5365956 4.0267015	16-heptadecenal is a monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 16. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde and a long-chain fatty aldehyde.
522777	0.3190434 3.4350061 -1.9886013 -1.43673 -0.32620338 -2.158343 -2.7824774 2.1088529 -1.6732647 1.7373286 4.5303764 -3.3870296 1.5051521 5.752364 2.0781007 -1.4194429 3.3796458 0.16691521 -5.8158216 1.8922215 -1.3842427 -2.0829835 -0.018506244 -2.0133479 -0.27536327 -0.85365754 0.5920922 4.6252823 -1.217716 -2.3599498 -0.3513802 -0.5592044 1.4913101 1.8037406 1.5976279 3.81986 1.9782267 1.1245761 -0.16976583 0.4332464 -0.45092362 0.400234 1.1078686 -3.0095124 -0.8653827 0.5148097 4.235771 -2.151698 0.42719004 1.4137553 2.9009254 -0.30355516 1.3370429 1.5083681 -1.2023233 0.12390935 -2.7780445 -2.781006 -1.9922878 0.054476485 -0.765259 0.13563228 -0.25187963 0.3884138 -1.6576282 1.4469054 -0.31695136 1.664335 -0.15131928 -0.16567516 1.2539546 0.7199571 -0.82667595 -0.3472865 -0.7769135 -0.79820955 -3.0735755 2.9555485 3.918312 3.8265567 0.60057986 -2.2085671 0.9767352 0.15049282 -1.4238634 -0.7618146 -0.46197134 -1.731436 2.5889235 -1.7293867 -1.2004516 -1.6845913 0.4515216 0.37673846 0.23930772 1.1265123 0.4504469 0.5807346 -2.9574552 -0.31653097 -0.632686 -3.5894127 -3.1547568 -1.0748818 1.3699882 0.3152305 -0.19689426 -2.2775977 2.0071561 -1.0534956 -2.0981476 -1.2689664 -2.046249 -2.0077956 2.1215613 -1.378066 1.6391469 0.7508559 0.027629599 3.044367 1.2932391 0.31686798 -1.7174331 -1.6104535 3.3492868 -3.9184852 2.7093275 1.272584 -0.65503603 0.49500158 2.023541 0.5752917 -3.8064318 0.10688105 2.474491 1.6385117 -0.19968127 -2.5800004 1.6852988 3.827565 -0.5627617 -0.5333431 -1.2446581 2.166809 4.3386226 -3.2067912 -1.0048292 1.4083459 -2.9573166 -0.12164423 3.7390976 -2.0304108 -7.039095 0.62705 -0.664775 0.007300092 1.416147 0.3204614 0.2780907 -3.3623729 -1.2104548 1.3103833 -1.4077282 -1.1851597 3.1693711 -1.114192 3.902149 2.7746081 -1.0043387 -1.9634974 -0.54016554 1.0122722 2.8036854 -1.1469584 0.4240353 -0.83184326 2.2555165 0.25324595 -1.5843507 0.26685092 3.1723752 -0.84734654 -3.099475 -1.2731999 1.258754 -1.0566695 -3.4574487 0.68418103 -1.0472388 -0.15861261 2.7289515 0.19567719 0.30337885 -0.85458195 -2.324452 -0.31892788 0.59108084 -1.607875 -0.15739658 -0.07112117 0.3389786 -3.8328896 0.8396818 1.2171689 0.5964408 1.0368552 0.2800191 -1.3459798 3.8550074 1.3516909 -0.7186224 3.6028998 1.0006278 0.28384024 1.2001394 -1.0709112 0.1712451 1.5019133 0.21030828 -2.3011374 0.41563088 -1.9479636 -3.2548785 -0.27411488 -2.176254 0.34411374 2.9719453 -1.3137407 0.36781293 -2.1143897 1.6830891 4.062485 0.8227656 -0.7692795 -1.4132226 -0.84976786 -2.0714335 -0.63567454 0.09944128 -0.94083863 -0.3510748 -2.8345919 -1.1101824 -0.34319466 0.30193153 -0.57896215 0.4444747 0.94284785 -1.5835716 2.34986 -0.12923786 3.2081406 2.159961 -0.5331941 -1.3765926 -1.3947272 1.74531 -2.0401042 0.49877608 -2.3940468 -0.19629538 -2.0118678 -2.6086304 0.41133937 -3.8568602 0.34990177 0.7235721 0.63686776 0.25275472 2.384536 1.3394214 -0.80016583 0.4997818 3.3979456 2.666086 -2.156864 2.6042008 3.3798666 0.8422566 -0.5940157 -4.9001074 -2.494627 -3.3089578 3.3885763 2.00296 -2.013102 1.813372 0.017874211 2.6209466 0.95452845 0.14076251 0.6710137 2.8266582 -1.0917916 0.17799857 -1.4766642 0.32308975 0.6588034 0.30612808 1.0306647	3-methylsalicylaldehyde is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group. It is a member of benzaldehydes and a member of phenols. It derives from a salicylaldehyde.
135455418	-1.6990001 8.430911 0.43134758 -4.198473 -0.32273299 -7.5903773 -3.4950297 4.2574873 2.4272752 2.17093 5.3662257 -8.361814 -2.090538 7.005756 1.0063671 -1.3474162 0.77413666 -0.81822133 -13.74358 4.4728155 -6.9992023 -3.2729123 -6.289226 -4.6689286 -3.8186924 -0.20834675 -1.1338704 4.7840962 1.1274899 -5.828914 2.2152839 -1.8225096 0.54774463 4.4134927 8.1776905 2.9738264 -1.2868205 5.091307 2.4749427 -2.8373613 -0.858305 -1.3974828 -1.7059292 -4.0633597 -4.883957 -0.59118694 1.8792748 3.2995248 0.1972042 5.1914306 5.618512 -0.88657993 2.2546952 3.6844563 1.8952937 -2.7185736 1.5744506 -2.421222 -4.1452956 -4.3309536 -1.6407248 -1.8667717 4.592453 3.8800423 -4.308351 1.1350371 2.1668007 2.5854487 -0.3552522 2.7530909 -1.1543143 2.0008657 -4.2384963 -2.126713 -3.641855 0.6056546 -4.050801 7.384482 3.719782 4.337465 -3.3430378 -4.1747293 2.3483467 5.3623915 0.25900128 0.2549243 4.9553685 3.466672 7.7320085 -5.212196 -1.742247 -3.5044289 0.3080138 -0.85959363 -0.89753807 2.4082081 0.4380167 0.4504368 -1.9403177 0.73250604 1.4118452 -0.43070242 -5.4020767 -1.1288035 2.3939538 -2.326241 2.577022 3.091763 0.12076646 4.334654 -4.2022686 -2.1746862 -3.4426954 -4.1723013 7.6270885 -2.4445488 0.055476394 2.225679 6.0814266 5.786741 5.102639 0.34511396 -11.643605 -1.2575035 4.0371265 -4.0264835 10.1444025 5.2486315 -0.50950974 4.4241853 4.189906 0.9712123 -7.901678 5.6111884 11.420331 1.3380762 1.5056577 -0.57930195 11.611562 6.371311 -1.3797454 -2.1437612 3.162857 7.101979 10.492294 -4.6707864 -3.8478472 9.990481 -8.010886 1.0965699 5.969415 1.1924235 -12.658756 1.0570133 -2.4892259 0.56324136 8.684621 5.3880744 5.981683 -5.7911553 -1.8031907 -1.9307168 -8.2118225 -3.6263928 2.7702572 -6.7147517 13.168126 2.8444254 -2.1217597 2.2737815 0.5217974 -1.245075 6.079335 -4.5913644 1.6388985 -1.6911372 6.1646323 2.0809395 -0.0757122 -0.59021956 -0.3901021 -2.2802238 -0.6097355 -0.870599 6.5282283 -2.0890317 -0.68689305 2.0962281 2.2369254 -1.8573301 9.500156 3.0699859 -1.548971 -1.5132387 -3.185126 1.3753726 0.41168627 -1.8922718 0.30032948 -1.5985023 2.8647623 -3.7698088 4.8671002 5.504682 2.8261893 1.5694703 0.60819614 -5.097446 4.1896777 3.4498138 1.9433492 5.1289654 1.8869306 5.613677 1.942878 5.172953 0.33093476 5.048842 1.7411258 -1.7931055 0.75644875 -10.36574 -3.0940404 2.643821 -8.273248 -3.1318238 0.13820292 -3.1239629 0.89662987 -2.5175798 -0.25392762 4.8942184 -1.5633389 -1.4318312 -0.2190819 -0.40857425 4.402736 1.4935838 -0.054216668 -0.821487 1.8450626 -7.0607805 -2.4454331 -1.6591544 3.5382817 -0.32530898 0.7201854 -2.171327 -1.8450941 0.7604184 5.8354826 2.8779256 3.7200837 1.2255121 1.0434189 0.19017075 1.2185625 -8.287772 -1.4637228 -1.9759274 -2.6182544 -3.925443 -1.8356395 3.8423173 -0.84024 -0.4005567 0.8487332 0.76231915 2.0926118 -1.1418847 0.22316907 3.182935 -0.21370345 0.5959964 9.627807 2.2178006 2.9603384 -3.1266809 0.22883083 -1.532472 -0.9998006 -2.7978406 -0.9155243 1.4281038 5.698267 -4.4507933 -1.4957116 -0.58904207 2.8439977 -2.186675 2.7975962 -1.2714424 7.049156 -5.080879 0.74641883 -6.552777 -1.143998 0.32485583 0.18597451 1.9473786	2',3'-secoguanosine is a triol obtained by sequential periodate-oxidation and borohydride-reduction of guanosine. It is a member of 2-aminopurines, an oxopurine and a triol.
126456511	4.4935484 6.2094507 3.5237515 -12.559355 1.9114704 -7.91437 -4.932994 9.367525 -9.79585 6.2710767 9.642946 -13.624136 3.0506406 -5.421659 -3.507477 -8.213393 -1.4178562 9.481887 -13.392356 -1.3421073 -8.734337 -5.2554536 0.6972511 -21.211319 -3.7130241 12.44361 1.5270729 14.861363 -9.706399 -9.808523 0.36586124 -9.310364 -1.8311132 9.848243 12.138576 9.336893 -7.5162606 21.870047 -3.2085333 13.4730215 -3.7727454 -15.587592 -0.60352075 -4.24618 -17.233135 0.800296 -4.4333644 5.247662 -2.1879401 9.89402 11.997697 6.1972866 9.940405 9.903687 7.594554 -11.856443 2.9713986 -3.3907745 0.5269669 -4.672836 -2.8627222 -17.371048 0.97328484 20.175331 9.759213 1.8630933 -0.6199633 -2.7593975 7.3187494 -4.8771105 0.74119973 -2.0706117 -8.541504 8.939013 -4.793331 1.037457 -1.9571884 9.548176 2.7484195 2.3771067 -11.02849 -3.2580278 0.6319761 11.366427 3.697884 -0.5888807 4.7399216 5.6624384 18.253273 -9.904966 4.3273835 11.106718 9.708354 -2.180896 0.05679495 -1.9208866 2.5893178 -0.6769175 8.578139 11.022631 8.655205 7.2130976 -8.627618 -2.0395844 -15.642037 9.223892 2.5242248 0.94081366 5.991802 15.365507 -7.9248652 8.6600685 -14.52878 -2.812623 1.0322859 -0.35877913 -2.5485168 6.244884 10.453744 15.229893 20.042747 5.0287266 -8.404645 -1.2880908 6.13964 -24.52239 12.055504 18.771093 1.3141857 10.472798 19.55276 -12.194128 -6.9717984 6.6419826 11.117249 -4.681275 7.210531 4.6964087 22.430527 -0.31218088 -10.902439 1.8645108 0.91571856 8.724649 16.859116 -24.839603 -7.460653 16.580585 -12.917189 2.3394623 3.3932483 -0.3166858 -12.480285 4.2323713 -7.7118316 5.0177703 9.33621 16.31252 23.774525 -1.2363319 -17.982033 4.856424 -8.324659 -12.8207035 12.015356 0.23642854 8.400847 15.614367 -8.601402 12.353283 6.481727 13.956334 -3.2609954 3.2369745 -3.7595756 -1.6305466 21.51073 8.179534 -19.289053 -21.497784 3.916012 2.6017056 -7.5520844 3.0130317 11.780191 7.4134855 -5.0381303 1.7604773 8.952802 15.319309 4.029239 22.43527 -4.6100006 -1.3412141 -2.0118449 2.6283004 3.2794716 11.455182 8.382264 2.5962443 -11.622344 -0.8567942 5.9902277 6.249677 3.0037494 -12.528482 2.2272673 0.43290818 1.4760787 2.0785291 -8.371622 -0.7933612 8.436151 -15.843274 1.7540553 -3.323843 -11.189475 -5.035636 14.477834 -5.491841 -5.7676735 10.8949795 -9.817352 8.381733 -30.47073 4.443434 -8.211413 0.62767893 -11.596187 11.362474 1.3804243 3.2973933 -9.406617 -9.079825 3.2877004 1.5183505 19.966852 -0.96034235 -7.0796285 1.1458397 -1.6025697 -4.3396378 4.714024 -4.159655 4.791171 4.940009 3.872561 -3.0174742 -7.635738 12.916441 11.303233 -1.8930486 -2.9070375 3.500131 2.8465316 -4.640003 12.044176 -11.289992 -11.009806 -7.724236 3.9877183 -9.796668 -0.9839741 -6.686847 9.435428 1.419987 1.184624 -10.2013855 13.1798315 -5.572626 -9.16674 -6.5534635 4.262755 5.771271 1.1121681 18.030024 -5.3733296 -6.042231 10.815289 -7.9246764 -10.071473 -0.15782613 -5.3829613 -4.451877 13.9384 8.104079 2.8394482 -4.315775 10.297924 8.899575 14.69421 5.402399 9.521129 -1.0840435 5.566502 -12.321414 9.383774 -0.07300754 6.6278787 8.6257925	12-[(9Z)-octadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-octadecenoyloxy]octadecanoic acid.
145712528	0.83562857 4.9947786 -2.9275715 -0.5442961 -2.942901 -1.1230905 -4.0846663 4.117788 -2.1221 2.462211 4.444815 -3.6030827 3.9576373 14.62845 3.4188025 -2.4313924 8.899022 1.1874292 -9.421669 4.2913027 -6.4546432 -1.3841664 -2.950232 -6.822851 -4.231428 -2.3937805 -0.23426709 9.999484 -2.9208946 -2.333098 -2.3933485 -0.32822618 5.538721 5.5175986 5.156228 4.2001386 4.286786 2.6145225 -0.5757955 -0.57184327 0.18631214 -0.89611703 2.1083927 -5.855015 -1.5935373 -1.2387433 7.345209 -3.4945605 -0.9340614 0.4092022 5.9238095 -2.197626 3.8225927 4.650976 -0.55583805 1.0582135 -2.710857 -4.6596265 -5.1039624 -0.118281215 -0.31483957 0.3642852 -1.092364 5.746 -0.8434476 3.0212898 -2.8538303 2.338121 1.0352855 -0.51910007 0.58749074 3.7693439 -4.351351 -1.8466915 -0.32769674 -0.58167654 -5.611738 8.018995 8.074274 7.817022 0.5014315 -3.4668732 3.428415 4.3351398 -1.968807 -1.3363473 2.9488392 -1.8232423 7.767621 -3.5798323 -2.7904093 -3.1444428 1.6223009 1.512568 -1.0818425 4.1286764 -0.8275631 -0.20970906 -4.465066 1.2019753 -0.21544582 -4.6332655 -5.998897 -2.1615613 3.5336673 0.88815683 2.1289148 -2.4643493 1.085907 4.406658 -2.449393 -4.571563 -5.8349032 -3.7005572 4.0372095 -3.3181734 2.9923034 -2.1853724 3.9660132 8.681954 2.8746114 -0.9749603 -6.922921 -2.9334102 6.947073 -8.830787 6.7722654 2.0938675 1.6624118 6.46815 6.5436344 -3.343219 -11.7464905 2.7219682 10.364266 3.1625555 0.0395229 -3.0862522 5.341752 8.549913 -4.9027553 -2.066086 3.3187628 8.201682 8.178273 -5.0738125 -2.4682918 4.211882 -7.5515556 2.7939746 3.8084064 -2.0541224 -17.930098 2.6785114 -1.354451 -2.6010964 3.740311 2.1393836 3.210433 -8.154031 0.13748352 3.5800076 -6.8435845 -5.325613 1.687507 -4.058202 8.191268 5.694735 -1.051458 -2.4538796 -2.6761706 -0.0353451 4.1413994 -3.5951397 3.4845798 -3.6044157 4.123502 0.26892036 -1.671494 3.2776399 7.5973353 -2.9826593 -2.4153218 -2.379361 7.295589 -5.9542203 -8.717412 3.5514457 -0.41035712 -1.6488049 11.205643 2.8418443 0.75108904 -3.946788 -3.6204407 2.1140249 4.260038 -4.790771 -0.56950533 -0.28432167 2.5101817 -8.573787 5.6039696 2.5698717 -0.753828 3.718594 0.82990193 -4.3705544 5.9449773 2.7221415 0.8871491 8.909539 2.0244796 1.8848969 8.277176 1.368681 -0.13660806 2.5351748 0.045960635 0.6938604 3.4996352 -8.361194 -5.2078657 -3.0561993 -9.663542 -2.674935 3.9896088 -5.9681797 3.5137076 -4.4868207 0.012237377 4.943695 5.2274976 -2.346689 -0.90220034 -1.00318 0.555455 0.085451715 2.578059 -1.727532 2.6332805 -7.4886703 -4.010955 -2.5591416 -2.0039797 -0.24267563 5.314916 1.2397035 -2.9768884 3.1970594 3.638459 7.0570903 6.139523 1.8806143 -3.6816263 1.1707395 4.8291607 -8.16407 0.8361092 -5.5533857 -2.5102007 -0.9883786 -9.142254 0.3496449 -9.641028 0.07675354 0.3296437 0.5522061 3.5515163 3.640096 1.8407458 -0.63112974 1.903461 9.518722 6.9370255 -5.9160233 2.533668 6.872802 -0.9640429 -5.248965 -10.550825 -7.165281 -10.600063 5.145281 3.743187 -5.4873877 -1.0600542 -2.2339787 6.9421453 0.75379753 2.1097865 2.166555 9.514875 -2.584017 1.7581127 -3.4411836 0.7941209 2.9703252 0.79744923 2.8599067	1-hydroxy-3-{[2-(1,1-dimethylallyl)-indol-3-yl]methyl}-6H,7H,8H-5lambda(5)-pyrrolo[1,2-a]pyrazin-5-ylium is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is a member of indoles, a pyrrolopyrazine, an organic cation and an organic hydroxy compound.
72715762	2.1702528 7.2995515 3.0480874 -14.351372 1.836448 -10.592157 -4.4811387 9.477543 -9.272633 4.506127 8.911692 -16.960577 -0.41344526 -4.4631658 -3.7136984 -6.2319326 -4.65548 5.9184613 -16.21305 0.030753158 -12.571521 -8.213167 -1.4728043 -22.054314 -4.152466 13.234617 2.4662604 13.1720085 -9.371132 -10.483315 3.4389489 -9.589652 -2.75957 10.884439 12.00974 10.612307 -9.778021 22.052767 -6.2859898 12.647279 -4.4931917 -15.531407 -1.6832367 -3.915604 -17.225391 -1.0403513 -4.424503 7.309961 -1.299883 13.8471575 11.800185 6.147471 9.538313 8.960355 8.7167015 -10.925721 5.341737 -0.26636964 0.25861442 -6.1111016 -3.6550477 -19.31961 6.3125687 21.215084 8.276919 1.233477 1.1798503 -0.9695633 2.3591964 -2.7220268 -1.392112 -0.14146483 -8.989951 8.847377 -5.5577855 -0.060477927 -2.7524312 8.985193 2.1824617 4.0748897 -12.950031 -3.4023952 0.2540307 11.993882 5.2768736 -3.3826687 7.6943054 6.01041 21.967638 -8.110525 3.0220737 8.450943 7.2537284 -1.4829348 2.7541373 1.5375682 0.79901844 1.9218931 5.705861 13.32067 9.236069 8.1081085 -8.752442 -2.5235708 -11.75456 5.811249 -0.39191842 6.23337 4.7629595 14.262985 -8.910296 6.1749873 -13.698888 -2.775095 3.3360016 -3.9019773 -2.9833817 7.800323 9.597395 17.036608 17.522646 8.69276 -13.703428 0.31819424 5.2937393 -22.06195 12.542285 19.757437 0.9767425 8.464026 20.087763 -9.228819 -7.9020557 8.056644 11.225686 -5.9489923 5.4219637 4.392682 24.625366 -2.8991642 -12.46654 0.9813911 1.6322654 9.859985 19.02176 -25.878925 -8.190185 17.078049 -13.582453 2.161059 5.0499477 -1.231888 -12.992571 6.9408164 -7.5340986 4.368494 9.899345 16.951265 23.677975 -1.6612161 -15.611103 2.6947017 -9.92611 -13.695791 11.504193 2.5860393 11.967456 12.998121 -7.094189 11.752071 4.9010487 16.241962 -2.1329358 0.30054283 -5.8341503 -2.6708798 23.489935 12.633707 -23.286394 -25.71046 2.1416092 1.5859834 -8.519802 4.7845216 12.541484 7.7575536 -2.4533365 1.8959091 9.936773 17.163698 5.4264054 20.809517 -5.740321 -2.6696553 -0.46536943 1.9964634 1.2750589 12.348098 8.427067 1.7060673 -9.903222 -0.7220879 6.5428042 7.1057787 3.556345 -13.107444 1.0996673 1.1093313 1.0972975 1.0356445 -3.688113 -3.01819 6.5190315 -13.034659 -1.298259 0.9715696 -12.859365 -1.4498518 13.972581 -6.557121 -5.726145 8.526783 -7.375429 7.8015957 -29.493586 3.025765 -8.326855 2.2958822 -13.149273 14.663404 -0.44960427 3.3093271 -11.155516 -6.9348545 3.7136967 -1.3748951 16.904516 1.9210316 -7.5816855 1.858479 -2.1821568 -4.7339306 6.505118 -4.642777 9.015152 6.476025 2.564311 -5.422999 -7.473344 11.813588 10.92163 -0.50226015 -1.4811463 5.882332 1.6503266 -6.3775787 9.879591 -11.463093 -10.856449 -4.4323936 3.344124 -9.626588 -1.2156667 -5.5570254 9.2020035 0.9336374 2.0309937 -9.199705 13.848868 -6.6423235 -7.135567 -7.733153 -0.6647426 3.3910751 5.0032883 17.77664 -6.370848 -6.593919 10.854652 -6.5483704 -9.642612 -0.7049733 -3.9160287 -2.1938863 17.419119 5.7450786 0.19547158 0.82706034 12.328099 9.330113 14.921857 3.8572574 12.218473 -4.2055006 3.2626266 -15.599028 6.878192 -0.29257286 7.774656 9.0771055	N-icosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
129626771	4.074629 8.888694 4.318108 -6.0183496 2.5138884 -7.2098117 -3.7220688 6.4178143 -2.383843 4.187199 9.178885 -6.0550685 1.4872719 -2.6583896 -1.5843321 -5.380593 0.044327408 4.7744613 -10.284089 1.0759041 -7.459288 -4.425854 -1.6430844 -9.3411875 -4.5745997 4.1929116 -0.2343336 8.3024025 -6.74006 -7.435193 -0.1974605 -6.142975 -3.189002 5.9600415 8.2661705 4.4196897 -2.247373 12.3942 -0.5182295 4.759987 -4.5651793 -5.776101 -1.8891594 -6.592664 -10.275037 0.48288465 0.9201387 3.2982326 -1.6030409 5.3150997 10.727212 1.7274866 6.2516184 5.0932493 6.5641203 -6.5110464 2.033314 -2.799663 -4.1696978 -3.4337368 -0.49715137 -9.152697 3.26892 11.040359 2.9418316 1.9461724 2.2380035 -3.4256003 7.4434724 0.40412322 -0.1952113 2.3738296 -7.7220764 4.6366186 -3.1234045 1.0349095 -6.1710844 6.2033033 1.4585029 4.0298543 -5.6038747 -3.2622259 -0.9978119 4.489462 1.259254 -0.72775084 6.327841 6.698228 11.963462 -4.4189286 1.5815336 4.9210215 4.1481004 -0.4398586 -3.1687787 0.35141438 6.5089526 -1.8475816 6.855079 3.5086772 6.194368 4.8538876 -5.0970626 -2.0745802 -9.289047 1.402799 2.8183684 -3.824359 2.056733 10.234933 -5.432582 -0.24219042 -8.401141 0.28449777 4.053447 2.9207547 -2.695867 1.0706165 6.357995 5.15947 11.70333 1.1604158 -8.994162 -1.8051118 4.7117777 -15.45763 11.424192 11.616031 2.9688857 8.89622 10.384766 -3.440221 -6.262904 7.2689395 9.125947 0.22667575 4.2967873 3.4943562 14.743896 3.526296 -4.7551103 -0.60261524 -1.791285 5.089489 12.314878 -14.081947 -1.0433578 12.821694 -8.526146 3.038738 4.3730783 3.490122 -9.247575 -0.14827494 -3.0031834 3.9717977 8.4786415 12.132378 15.276679 -2.712358 -12.192667 1.6156298 -7.6972785 -6.9697347 7.4614434 -3.370227 9.182723 7.5163403 -10.202 7.710049 7.7334013 10.599653 -0.49243224 0.08680527 -2.8455052 -2.5815632 15.366679 6.5621943 -6.647876 -11.885086 1.6476247 1.9222189 -5.2321334 1.2194272 5.577668 3.1121905 -1.0267996 2.0323029 4.5129337 6.2402163 3.1505067 15.064733 -0.58958215 -0.25790754 -2.755619 -0.4452614 3.0071237 5.678409 1.5267078 1.8822101 -10.051077 -1.9911957 4.479131 7.2595086 2.2569983 -2.3076694 0.8703742 1.6864413 1.1430962 6.0052166 -5.1203623 -2.8078415 2.644917 -7.061444 -2.081853 1.3343723 -5.2994394 -1.144018 11.802623 -0.8789216 -3.4039443 5.25066 -6.1664467 5.825905 -15.658602 -0.021908134 -4.969378 1.185663 -5.691905 3.8802705 1.8499658 4.685237 -5.1548696 -6.7763357 3.0688999 1.4069281 13.635602 -1.2050891 -4.8175097 0.5550554 2.4176154 0.7211211 3.4977295 -4.4438024 5.308953 -0.38977164 1.0180603 -0.5094063 -2.6394956 6.1059375 5.6471376 -0.011692718 0.08489825 -1.0587609 2.312022 -1.2451111 4.831769 -9.416267 -3.492465 -2.9258957 4.2897673 -4.708844 0.87241024 -5.5872817 9.045602 -0.94125843 -0.7316313 -3.0743005 7.13985 -4.1906514 -3.5806365 -0.7515658 5.230035 -0.09844644 6.6951537 10.470213 -2.6414557 -8.457718 5.121179 -0.45559877 -0.7994773 -2.7088284 -5.764676 -1.7193917 9.844431 1.727822 2.5588474 -5.258986 5.6442757 2.0210865 10.161522 2.426386 7.7833333 -3.8525848 5.6336155 -8.388597 -0.29090667 0.48770818 4.0375543 6.336603	1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine zwitterion is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a hexanoate and a heptanoate. It is a tautomer of a 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine.
440394	-1.0185534 2.5830374 -3.6553319 -0.10663484 -2.2537153 -3.5655563 -3.9235897 1.8787881 -0.31528562 3.883956 1.1867516 -3.698337 0.4842978 4.032813 3.260509 -1.5953512 1.3642352 -0.082106605 -5.4535255 2.8511767 -2.4498038 -3.8538854 -1.9893553 -2.0855618 0.24359994 -0.07003507 -0.59377813 2.6043823 -0.8575879 -4.5564013 -1.0719619 -1.5939947 1.4964577 3.3707745 1.665608 2.7715611 -0.10211203 1.8533947 0.82664907 1.1830144 -0.9381854 1.817394 2.551535 -1.9776628 -0.8423676 -0.9366158 2.1170897 -1.9715657 -2.616796 2.1088684 4.556794 -1.150751 2.4647086 1.7812895 0.5109465 0.7064795 -1.3257244 -2.6448762 -0.73253167 -0.8370489 1.9778924 -1.5016965 -1.6556811 0.13349667 -2.7238069 1.1969515 0.9834291 3.5541573 -1.6611286 0.9373926 2.0279748 2.1129553 -2.3183665 -0.64506215 -0.85349905 -2.329754 -1.6207274 1.5564467 2.1606793 4.1202154 -0.31050867 -2.5541856 0.5692822 2.0212207 1.2098925 -1.7089154 -0.3485992 -0.36022446 2.778291 -1.6488968 -0.30949208 -0.74385595 0.93916047 0.8181693 -0.21789415 0.8406271 0.21765652 -1.9273275 -3.6952412 -0.9530454 -2.010122 -2.1862164 -3.5748558 -0.7562319 3.2914386 -1.1065252 0.7142645 -1.9328334 -1.1000814 0.80778015 -1.5527357 -1.069775 -2.2456303 -0.6009939 2.359324 0.42053235 2.1871135 0.028472558 1.0699859 2.6226869 1.4272625 -2.0782428 -2.187468 -1.0634807 1.5624957 -2.4437623 4.087338 2.311574 -1.105119 1.780441 4.2070208 1.3336277 -3.3309617 0.6381395 4.181649 1.674517 0.5838916 0.30507022 2.3631206 4.022629 -0.6060931 -0.41028753 -0.6162262 1.9091402 3.921509 -2.2380059 -2.2122138 0.68423295 -1.4930964 0.16035172 2.9526412 -3.1141067 -4.6846685 0.47680703 -1.1146567 -0.1952782 3.407932 0.4784646 -0.032418475 -1.8617486 -0.87506026 0.055714846 -1.5260116 -0.39296812 3.2893949 -3.213563 3.846651 1.5326805 -3.3889945 -1.2437155 -0.12426803 -0.1699022 2.8231695 -0.20347399 1.9619069 -0.57300043 1.6652782 0.7927233 -0.69395185 1.1681507 2.8802812 -0.31354398 -3.1355155 -1.9736345 1.4648253 -1.1278095 -5.1517005 2.4494371 -0.79076153 0.44137615 3.6850438 0.7048355 0.910299 0.5295254 -2.314189 -0.27055672 3.2303104 -0.07354662 0.57787687 -0.49573648 -1.4145839 -4.7958493 -0.0047622174 2.8934765 -0.5543866 1.3390768 2.1675694 -3.4085283 2.6242561 1.4895828 -0.56969583 4.6111917 1.5303661 0.4508328 3.364642 -0.2998958 -2.665116 1.0805677 0.43436864 -2.367199 0.82599926 -2.873838 -2.270735 0.289769 -3.172326 -1.0236604 1.244437 -0.32048574 0.56897634 -2.0436833 1.4007496 4.668361 0.62870544 -2.6481166 0.034610394 0.41986245 0.6695956 -0.53633577 -0.29800004 -2.5916865 -1.2664757 -2.5891593 -3.1769595 1.0949833 -1.879836 -2.897686 2.5000746 -0.1283364 -2.850098 -1.7379545 3.2104683 1.910906 1.0703219 1.3033615 0.1238413 0.5408267 2.7827263 -2.0713842 0.83496547 -2.3188312 -1.2842726 -2.3245125 -3.6921203 1.2492841 -3.1102939 -0.9294903 1.6936475 -0.18804304 -0.6001637 1.0228127 0.37571427 0.95435536 0.0056831837 3.6570017 2.5877616 -1.4204304 1.9326413 2.3315425 0.19138741 -1.3181483 -2.264307 -1.5171406 0.32054916 2.2100549 2.7141242 -2.253205 -0.7320463 1.3463302 1.0086751 1.0479647 -0.012677137 -0.14031495 2.8812857 -1.1148132 0.27090868 -2.4495904 2.7765677 -0.40640867 0.5385738 2.9811893	6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid is a cyclohexadienecarboxylic acid having the C=C double bonds at the 1- and 3-positions, the carboxy group at the 1-position, an oxo group at the 5-position and an imino group at the 6-position. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate.
45480652	3.801939 14.261751 3.621277 -1.7380468 4.358686 -22.386452 -5.058074 10.405484 10.909958 7.285763 8.990586 -13.883464 -8.495991 13.241552 5.0642877 -6.844724 3.3806481 -3.5018108 -26.814089 10.609214 -12.428471 -12.971579 -18.690163 -5.037824 -12.638182 3.564586 -2.2966108 6.8466563 -1.0331788 -11.361617 1.105577 0.1074942 3.9782033 5.6563735 18.09523 0.11410993 1.6158705 10.2847185 2.4746306 -3.2558463 -13.168457 2.9135695 -2.6805885 -2.2245147 -8.310863 3.4254305 5.2930136 0.86337006 -2.7417011 7.728911 15.095473 -5.2851076 10.346567 5.8888903 14.868067 -3.353147 -3.646675 -2.108195 -9.422574 -5.366036 6.080736 -7.523546 3.925713 4.471544 -4.5227056 1.1096869 4.0390415 2.9469492 2.2939098 -3.618118 1.2327832 3.630145 -11.109681 3.7931283 -1.636449 -0.5465437 -14.037837 9.025928 1.7143842 3.5523794 -4.3904495 -9.658644 -1.9697112 3.0826113 0.25387424 -0.73894143 14.523773 6.195561 7.996689 -6.0525484 -3.0254292 -2.5278275 3.5247989 -2.2624307 -5.556861 -0.6289844 11.514065 0.13779712 1.6595876 -1.9294579 5.6442595 3.4249046 -13.65107 0.5893958 4.3259673 -1.7882903 5.115794 -1.5541449 4.772873 11.28707 -9.865649 0.24670278 -0.23522076 -2.0304394 17.257677 -3.4804275 -2.3809443 -1.8199219 14.345192 8.169381 15.778822 -2.8392084 -21.506056 -0.19085209 8.469807 -17.579145 21.544586 11.07972 -3.9804552 12.689409 3.7683642 2.825909 -12.827907 14.824081 24.045507 4.5629196 11.29241 -2.3203225 16.094515 13.865099 0.640237 -2.284614 5.6963296 7.9235616 21.265785 -8.124612 -4.5792007 21.067654 -14.182275 2.4125388 13.776557 2.293755 -18.170055 -2.3315203 -1.6947212 6.1574154 16.914804 12.962191 15.288248 -5.525389 -10.610166 0.62090814 -15.898398 -4.45672 5.2897644 -10.919419 27.389126 6.2744384 -11.296128 -2.2785704 7.3318205 5.1418433 12.20046 -7.5939765 1.1322831 -2.1603785 10.613098 4.7423234 7.8670754 2.7873409 -5.437965 2.9520934 -5.2283206 -6.1304364 6.010754 -5.7527733 1.9439477 -6.5542374 0.27758783 -4.8219438 11.077096 4.449654 1.1940993 2.672397 -6.0117064 5.414227 -0.3383208 -4.8213263 -3.9203925 0.114822805 -2.905002 -6.674211 7.165043 13.591563 5.5967984 4.137153 1.2803147 -5.0266623 7.2696824 10.6577015 2.952259 0.73040843 -5.455225 4.4462986 -4.545627 8.804676 2.5998194 5.640732 6.2576118 -3.8704689 -3.280455 -14.237364 -4.737549 3.7494242 -6.021797 -12.24276 -5.7696576 -4.903627 4.6441836 -3.8120415 -1.892606 6.7708726 1.3162289 2.2353475 -2.0829577 -0.33344632 13.812646 -1.8284093 -4.448627 -5.2504673 1.1905639 -7.0135727 -6.4966283 -2.9204226 10.381503 1.1416788 2.481371 -4.3477335 -1.5540872 -3.620938 7.4978065 6.6282263 3.2929192 1.1885911 3.4379594 10.798363 -2.1482174 -17.52676 -7.1488037 -2.2542634 -4.2904716 -2.8299754 1.5536466 2.1216757 2.4442158 -4.71409 3.3126814 3.3045325 3.5572803 -0.026095366 1.6315273 5.7775273 8.619226 -4.1816287 18.400969 8.907823 4.9972057 -11.008355 1.2809188 6.309142 6.892729 -9.383198 -4.823751 -1.6799661 7.8139596 -11.392332 -3.5334425 -9.2809 6.24524 -0.9344385 6.4103827 -0.9120299 13.311954 -5.3238516 4.767399 -8.913962 -5.954574 2.530433 3.8551574 5.9044075	1-(5-phosphonato-beta-D-ribosyl)-5'-AMP(4-) is a nucleotide-sugar oxoanion arising from deprotonation of all four phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5'-AMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5'-AMP.
44559078	-1.4169108 4.3297415 -4.332806 -1.5535934 -3.797901 -8.196791 -8.576756 0.028866768 -0.91473466 5.8000503 10.229781 -9.793681 1.2119869 16.792757 8.858222 -3.440749 9.32956 0.39190626 -15.794228 3.4301312 -2.2073364 -8.811269 -1.9939154 -4.8791895 -2.503183 -0.19095124 -0.869213 16.254547 -1.4201791 -4.5767803 2.671197 -2.8075933 5.379426 5.653495 4.9956975 3.9880776 1.2521265 3.210708 0.18328679 -6.005478 1.5145683 4.6520257 2.770674 -12.857588 2.1042073 -8.592179 7.546349 -7.0166974 2.7709637 6.0210724 8.838505 -5.1447873 8.706949 7.3137064 0.44784763 5.046878 -6.814809 -4.7502394 -5.229392 -4.1170087 2.6293077 -3.4266343 -6.074321 7.326013 -1.72982 -4.032491 4.625176 3.5446925 1.565942 3.8660831 0.70793176 0.16009814 -4.8789473 0.6231396 1.4735705 -3.388461 -8.305194 12.314344 10.308063 6.919778 -0.079310164 -4.1308293 -1.529695 2.3087244 3.0182896 -3.7421205 -2.33774 -8.89754 12.065543 -3.8322954 -1.0619724 -5.103467 2.417766 -1.8897245 2.7590485 4.4658527 3.3039043 2.7523346 -2.942483 -3.7170131 -1.1432463 -12.537523 -9.410208 -3.3054905 5.6203847 6.338718 0.32543868 -9.356464 3.6681776 2.5371034 -5.283076 -1.5556061 -6.842093 -3.0704052 8.511998 -4.3944864 1.9661139 -1.2968562 4.8039284 9.211041 6.438753 0.20012555 0.1285533 0.6731271 11.224651 -14.380102 10.582852 5.4162254 -5.8129697 8.169865 4.6468534 1.4930849 -12.390696 3.9247391 14.510268 6.3141913 -1.29702 0.88787144 6.150187 13.405035 -6.632782 -2.5890636 -3.4574254 6.7403326 9.113494 -12.486199 -3.92965 -0.5877109 -9.900206 1.3040757 4.323305 -5.1428437 -19.387848 5.5933022 -0.66305816 0.07912427 7.0405717 2.7779229 4.5316696 -10.497258 -7.3722615 2.1242745 -2.0735116 -6.612806 7.506953 -1.6836014 9.782236 10.004704 -8.498991 -5.897784 1.5493879 7.9588485 5.4369044 -0.8143657 0.39402142 -4.225442 4.3342233 5.967995 -4.944335 2.308767 4.598647 0.52674353 -10.899341 -6.547735 6.4280076 -2.0995512 -11.604855 5.0211143 1.593638 2.1118217 2.4240837 -0.057771668 2.5134768 -1.0456847 -2.629018 -1.9987166 8.044728 -3.880581 0.74491984 2.0576973 4.126336 -7.710235 3.7239158 6.46473 0.61455536 1.9599222 -0.12361087 -5.1683583 5.892929 1.9068713 -5.3033924 8.085801 0.58375347 -6.767146 5.9540005 1.3521308 1.1263452 4.265115 0.78048265 -2.4335823 6.6691694 -9.335276 -7.5278034 -0.012797445 -6.919881 -1.8156228 6.798275 -2.1724794 3.8187609 -2.1631606 6.111734 10.944044 3.4623868 -5.888257 -0.64367604 0.5173611 -2.308052 -1.3344994 -2.1290507 -8.326738 -1.0022918 -5.3935714 -6.9408703 -0.61870015 -2.0323453 -1.588525 4.150025 0.74072367 -5.304923 -0.40867656 0.78105265 7.688804 5.47339 0.02646923 -2.805752 -0.49882007 4.9957466 -6.3411746 0.786096 -6.9705415 -4.6282516 -7.364195 -7.3936353 4.7277937 -9.428852 0.80322874 -0.65332294 1.9551246 1.5045118 3.9089417 3.7800145 -6.1463494 0.9889262 12.508845 10.32294 -3.3525348 5.3745413 9.111072 2.6785154 -1.8486964 -17.439148 -3.9218793 -10.123185 9.9689665 7.7522855 -6.144744 -0.057103038 0.9661474 12.264435 2.8270369 3.1666164 2.4629326 12.728087 -2.148408 0.3341369 -8.185834 2.9874003 -1.7003783 1.9248537 9.039619	(2S)-6-(gamma,gamma-dimethylallyl)-3',4'-dimethoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone is an extended flavonoid that consists of (2S)-flavanone substituted methoxy groups at positions 3' and 4', a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and a plant metabolite. It is a dimethoxyflavanone, an extended flavonoid, a pyranochromane, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones.
6432211	3.543793 3.2855563 -2.4870808 -2.6619575 -3.5389993 -1.7714465 -4.761189 -0.5604263 -2.051126 3.6818585 8.103328 -7.8189154 -0.50501966 10.016803 3.0107398 0.31854376 6.841553 -1.0199016 -5.0706882 3.3313148 -4.19679 -4.818674 -3.6416578 -1.393663 -3.3771563 1.3253825 -1.704823 10.927224 -1.2811748 -4.964877 2.1738925 0.15227176 -0.94560087 4.402725 6.173632 1.7277017 -0.2918808 1.7136087 -3.056005 -0.22567914 -4.04018 2.2182455 8.162859 -4.937587 -0.7647083 -2.100374 4.4202905 -2.500799 -0.8202884 3.0732405 4.526043 -3.0481346 1.78742 0.87598586 -0.8607024 4.9735603 -0.35313004 2.903419 -1.6149348 -0.30867428 1.9543782 -3.9913542 -2.2283766 8.004003 -1.9215239 -0.903796 1.0794027 3.041701 -0.6034277 -1.7029887 -3.111111 2.1080837 -3.9942002 -2.4608598 2.3164577 -3.058213 -0.6780846 8.363971 5.566795 6.1426187 -0.3349013 -0.7776338 -1.1642791 5.3783264 1.8192879 -4.015772 1.1450238 -4.992839 10.58612 -3.4439702 1.465214 -3.965012 -4.1933475 1.4654601 0.62794447 6.3000956 -1.6823393 3.058208 -6.0739255 -0.55692303 -0.36364424 -9.259833 -4.0892544 0.7203414 3.4385948 3.1027868 -5.0125012 -6.697465 -2.8286874 5.018523 -4.907213 0.5236644 -0.34467533 -1.6826966 5.5274115 -3.9221122 1.7196233 -0.66935015 2.3595781 6.9386106 1.1998633 2.5636091 -2.5063746 -0.38547623 7.5715513 -7.9275975 6.6960783 3.405431 -0.8403734 4.0904303 2.9208078 0.7632412 -8.9902935 0.62710947 4.9768934 3.53981 0.15628873 1.2832894 5.0607452 5.0600476 -5.6172514 -0.41921458 0.0069273114 2.8282666 1.449594 -5.687369 -5.379126 2.5501432 -2.877219 0.70959675 -2.3431098 -3.855036 -8.096894 2.5392745 2.5237346 -3.1037471 1.5219584 1.8384126 2.4543371 -5.0575247 -0.08951704 0.9427578 -4.513112 -3.6239963 -5.3345785 -0.122687474 5.779113 2.3679638 -2.1873913 -3.6034944 -0.9510257 3.1307712 0.69734025 0.85835415 -1.9547327 -2.9061453 -2.2127318 3.4300663 -4.2470264 0.76705396 0.64157385 2.3603768 -5.0098066 -0.32386968 4.223401 -0.0043672025 -5.1656456 3.4241 -1.0277537 2.2578363 6.0012245 2.131034 2.5151172 -5.314721 0.4432101 -1.9187305 4.7998695 -1.2387844 0.75088644 1.4524596 4.133367 -0.9425561 3.8402057 5.157376 2.0988135 3.607349 3.018067 -1.3241719 2.6128714 3.5405111 -0.59259385 1.0524628 -3.0734854 -1.9181046 3.2082212 0.96725833 0.52140117 -0.33400476 -0.4460408 1.5528878 5.2226944 -6.298045 -5.023606 -2.9589517 -2.6067595 -4.325181 1.5677187 -0.6967504 0.44800198 2.7125669 1.1168694 4.398006 2.8506806 -4.012252 1.7613801 1.8165748 0.82963914 0.28388226 -0.34838572 -5.9511185 -3.705694 -1.9778824 -3.7866597 2.0107841 -5.175901 -1.1168815 1.3282685 4.538992 -3.908971 -2.331203 1.3600314 3.771834 1.7965996 -0.48657215 -1.9161434 4.016107 3.8723562 -2.1341026 2.3539891 -2.4863071 -5.413382 1.6182823 -5.494746 2.1258628 -6.0834365 -1.8771061 0.90493155 -0.5561597 4.1216807 0.71270853 1.8632525 -3.3478248 -2.5811982 9.060282 7.164653 -3.982333 0.61017776 3.7832391 -2.265164 -4.761385 -9.877346 -4.842671 -3.0129886 3.8809342 1.8513733 -3.8049514 -5.12707 0.11205665 6.8943167 2.0283644 2.9915097 0.5964649 8.819362 -0.24835528 -2.8370655 -9.140363 -0.09786028 -1.4833096 -0.24481829 4.9098434	Abietatriene is a diterpene that is abietane having three double bonds located at positions 8, 11 and 13. It has a role as a plant metabolite. It derives from a hydride of an abietane.
57330977	-3.7775736 4.6989365 -0.84759235 -3.0118203 -0.30942282 -18.23648 -3.2269719 2.9939525 6.7719045 1.7931874 7.4594545 -11.689632 -4.243865 14.910244 10.643599 0.012344375 9.65362 -3.4019835 -22.688736 9.980801 -6.3363457 -14.0042095 -2.361164 -8.634789 0.014349356 0.5497813 0.3809622 10.711629 -2.8286254 -3.213105 -0.54915184 -0.49719435 7.2848716 8.224155 7.7877493 4.9808345 -1.6070546 5.80234 3.6499417 -1.5111822 -5.728195 2.5001757 -3.2651095 -8.600741 3.0718205 -1.1482753 8.2053795 -2.3569195 2.5525188 17.31785 8.526444 -0.46659428 5.905453 5.607397 4.111304 5.001315 -9.878645 -0.43608853 -3.7547085 -2.602147 -2.3178542 -6.934016 -1.6977345 3.0101185 -4.002188 -1.3496864 3.567697 5.4157004 -2.6270769 3.446497 6.099161 -1.062851 -4.6340084 2.2927427 -3.726529 -9.693635 -14.302758 16.974688 9.58885 9.791536 -2.4587224 -9.786042 -2.6672344 1.764114 4.1581354 -2.2528825 0.74632704 -1.2518841 13.209135 -6.1585627 -1.8823004 -8.595077 -2.4663553 1.4545978 2.2449868 -0.9358444 5.2596474 1.7205157 -5.802553 -1.1164956 4.0671487 -10.630097 -14.449591 -2.1832576 10.514928 3.2277899 -2.1530561 -3.582523 3.0929904 -2.5838947 -8.7574625 1.511492 -0.08310983 -0.4028343 13.359615 -9.107326 -1.4904598 -0.46560347 7.7388124 12.734073 9.4021435 1.7558967 -10.577683 -6.415034 10.841594 -13.574902 11.741792 9.064698 -13.154236 4.8313417 1.6590288 3.1517055 -13.0730915 5.12059 21.680414 9.047064 0.22446916 -6.0896106 11.622293 14.5605955 -7.1953874 -4.071439 -1.013206 8.400006 19.630558 -10.567829 -5.1071124 5.6771264 -10.913021 1.1344776 13.345041 -2.190218 -19.633883 3.909057 -5.068348 7.2436247 15.094035 4.3558536 5.859271 -10.795313 -10.874598 1.7585902 -3.9842107 -4.328709 12.660144 -5.706693 24.596504 7.788188 -5.406052 -6.513523 2.5381 7.16519 10.871059 -4.2913437 0.32143605 0.9061986 9.481325 5.8093886 -5.829435 4.8193393 -0.34729424 -3.0847707 -16.191502 -4.2612205 5.193644 -4.662979 -4.7965927 0.7455669 0.52948534 1.8616669 9.310719 1.384601 3.154298 4.4328613 -8.727266 2.4538975 6.109753 -2.0579453 -1.9982477 -3.2407882 1.7789024 -9.1033125 5.5773506 9.096129 -0.76684624 -1.6541454 -2.1012344 -1.3342998 4.7941437 5.2933135 -1.7197776 5.940914 -3.8671665 -1.9572314 3.9107704 3.5206757 -2.4205508 4.527397 0.36519948 -6.9127254 0.30750933 -9.080317 -6.399896 2.0888877 -7.020918 -6.613921 4.9094367 -1.9459445 3.7687726 -5.408864 5.1110897 10.648117 3.503375 -0.7589704 -6.8430085 0.28636158 1.6644928 1.0283741 -5.2375317 -6.139775 -0.8569776 -8.267808 -7.505254 0.5251006 6.3955665 -1.5066738 4.270471 -3.2184186 -3.377005 0.5872738 3.281952 7.9063187 0.26298887 4.1300073 -1.322934 2.6250792 3.5230565 -13.347555 0.5394903 -4.5897655 -3.0566165 -8.962736 -4.2301517 5.820672 -8.576316 -0.89524245 3.3934865 2.2684352 4.581934 5.368262 5.585617 -2.4132955 0.022937575 14.34738 15.435148 4.30994 4.4625993 2.865601 4.5995874 0.3488858 -9.862305 -8.290989 -3.95089 5.310402 10.628806 -10.304162 0.98984385 -1.7625513 13.434967 4.3872485 2.6751459 -2.731127 14.197342 -2.5384004 3.1970356 -11.205991 2.8400009 -6.1885543 7.170596 4.421099	Myricetin 5-O-glucuronide is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone, a member of flavonols and a monosaccharide derivative.
5460862	-0.5055289 1.5436993 -0.29282773 -2.7313144 -0.24550185 -4.68687 -0.77180505 2.230643 -1.6612995 1.653308 2.2881894 -4.7057147 -0.35280982 -2.4118042 -1.7621858 -2.5109644 -1.1271434 -0.43215236 -3.6494036 0.95979404 -3.2072492 -2.7967958 -2.3703265 -3.380239 -0.27730113 1.9963009 1.2993168 1.363303 -1.2535346 -3.231496 -0.5522341 -2.6397672 0.48135906 3.7303674 1.8525981 1.4331982 -1.5874977 2.1277936 1.6721575 3.8049798 -2.1879125 -1.6293201 -0.7777899 -0.85218793 -4.478885 0.9824889 -0.6029732 1.8243263 -1.959693 3.0193312 2.3609164 0.5000919 1.0067853 2.0853112 1.4463701 -0.15599889 1.1099799 -0.697312 -0.81103444 -1.1279136 0.40107062 -2.0079029 1.8575938 2.0148187 -2.9040668 2.0469718 2.0568337 0.5695397 0.65205353 0.7785574 1.280756 2.3887618 -2.8178236 -0.5435256 -1.791369 -0.786063 -1.8655151 0.22486493 0.28585836 3.8211484 -2.3504086 -2.4749708 -1.636333 2.7438445 2.1267688 -1.980323 0.610135 2.56679 0.8488155 1.4830887 -0.80626076 1.3296986 -0.52794456 1.4984379 -1.8866649 0.72330874 0.13698485 -0.8419473 -1.7889302 -0.19460529 1.316636 0.7689378 -2.422813 -1.7930906 -0.6617024 -0.74587995 -0.34092665 -0.36924207 -0.47632945 1.5688967 -1.0380591 -1.2570531 -2.2259774 0.58079356 1.473383 -0.8961916 1.796685 1.3137188 1.7677406 2.3706472 1.6429878 0.23868766 -2.6252823 -0.6748328 -0.33337033 -2.233696 3.6963568 4.0310545 -0.20258614 -0.21806736 3.875047 0.21405908 -2.5497952 1.9454029 1.9459604 -0.28949422 -0.19245863 0.3684868 6.2524686 -0.23033358 -0.8701192 -0.98442566 1.4115161 3.4623423 4.1994443 -3.6939645 -0.97064793 2.9420338 -2.4703732 1.0124228 0.45669273 0.80696464 -3.5557766 -0.116135195 0.9636962 0.28272313 4.02515 2.3931985 3.09808 -0.5358676 -4.116785 0.59782064 -0.27279884 -2.8915763 0.7713631 -3.4595053 4.416532 1.7517879 -3.1711452 1.2498295 -0.7043363 2.3494718 1.1350889 -0.562349 0.55344796 -1.6567347 4.977734 2.7601764 -2.8176975 -5.1636286 2.7824614 -0.7079189 -3.005787 0.6507957 2.457547 0.9829096 -2.279466 0.021667406 2.2589343 2.6416047 4.2015457 4.5160856 0.33401966 -2.01239 -3.3402052 1.1604335 1.1623169 1.9422061 1.6590787 0.1084178 -3.6858726 -0.20545109 0.32469374 2.080587 -0.72974795 -1.13993 1.9057885 1.0074099 1.7243118 2.4664187 0.21276782 0.663698 -0.33143708 -1.3139064 2.2072573 0.15917864 -2.9100783 -0.9029825 2.9424798 0.09585418 0.19905242 2.2556248 -2.3456259 1.682199 -5.0071235 0.46390042 -2.1607473 0.14644994 -3.471154 3.121883 -0.5729344 1.7714942 -3.5899172 -1.4015948 1.8015641 1.1766137 3.281638 -0.5964899 -0.112040564 -0.015196765 1.0618986 1.3044764 -1.068664 -0.13060875 0.04226576 -2.947842 -0.6452017 0.70015013 -2.547763 1.5264972 3.6066709 0.40540278 -1.494328 2.4889016 -0.30317152 1.413773 2.6092353 -3.532794 1.1437619 -1.1146938 0.5705132 -2.9719338 0.63870466 -0.45901108 1.5684681 1.0843031 2.510401 0.81737715 3.7976274 -1.4344656 -2.321486 0.7651355 1.9579412 2.0538363 2.5684948 0.43173504 -0.5617817 -0.3118227 -1.3849901 -1.6828523 -2.020881 -0.31270215 -0.37030828 -1.1595303 2.7967067 -0.7719044 -0.33550456 0.46202332 2.0344892 -0.8016125 4.8972445 -0.67179525 1.542364 -1.5997365 -0.54918814 -3.3947048 0.978568 0.09812954 2.7848656 2.540789	Glutaminium is an alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group. It is a conjugate acid of a glutamine.
10073180	1.5518618 9.271652 -4.844518 -1.8579322 -2.0594475 -11.140308 -6.7653522 0.9154492 2.3594267 3.0424726 6.8957233 -8.377227 -3.2421877 14.5400915 3.7618883 -0.34732312 9.258299 1.4834397 -18.513718 8.441651 -4.9961224 -10.519824 -3.796248 -5.451909 -2.3510854 0.5240296 -1.810643 12.988373 -1.2378116 -5.434458 1.8431975 -0.5765027 3.3014765 8.163989 8.66597 2.258156 -2.6808374 5.573169 -1.4574116 -4.548138 -4.09668 2.7176256 1.4629271 -7.3604536 0.81277764 -4.97545 6.890124 -3.8036602 1.7862406 9.685866 7.5337505 -2.8708546 6.001418 4.281994 1.2452607 3.4770956 -6.0481367 -2.3196795 -5.2929482 -1.8263992 -2.1052675 -1.2366745 -4.1918607 6.54314 -3.1508703 -1.8526876 2.7373824 7.6350737 -3.2696502 3.7526407 2.0779698 1.6947708 -4.7011123 -0.57572263 0.81966275 -7.1127434 -11.843614 14.921702 11.190214 12.176992 -4.507257 -5.504584 -0.6622305 4.914387 1.0827401 -3.8871398 1.6431962 -7.0993705 13.730025 -8.246804 -1.1693171 -3.0458817 -3.6619017 0.8994729 -2.3402967 4.1957374 1.4058425 1.2358158 -2.4560099 -1.0553602 2.3067243 -11.061332 -12.400656 -1.0457981 11.202506 2.807173 -1.8704591 -5.463942 -1.7003684 3.486174 -6.5187325 -3.1260147 -0.8243929 -2.006186 13.579606 -7.0005417 1.8228569 0.17312738 7.302499 8.538784 7.554686 1.3538139 -10.095702 -2.6881652 12.281032 -13.425039 14.290546 5.575804 -7.534932 6.093611 6.1905155 1.310719 -14.251093 5.8278704 18.804348 6.7903175 3.7567217 -1.32236 5.5645313 15.376765 -5.846555 -2.901045 -3.5033634 5.264594 11.546278 -4.0526648 -7.7340107 7.115304 -10.932767 2.9812872 10.343303 -2.6751416 -18.06454 3.4052541 -3.7534237 0.51612854 12.540063 2.379564 1.6255751 -9.741428 -8.281804 1.8574975 -8.030072 -2.758875 5.687872 -5.901449 17.822042 8.2719 -6.336612 -6.1866055 0.029770635 4.1848345 6.716083 -3.521702 -0.8914057 -1.9317815 5.287475 4.9744654 -2.8541071 5.0223727 0.74542296 0.35777006 -9.942092 -4.3170877 3.248805 -4.63602 -5.7706366 2.6061602 1.5518763 0.5717723 2.9464374 3.4998052 2.0685177 1.3247384 -7.2503757 0.4417972 4.728413 -2.2419403 0.10678917 1.6788391 3.4129071 -10.948368 4.841519 7.8112392 4.223477 3.6928566 -2.2807536 -3.6508186 3.6713185 2.9443278 0.88312215 7.5645275 -0.803024 -0.9919683 2.8567188 4.1357584 1.9776709 1.8972789 -2.0797408 -3.7178063 2.6825004 -9.885829 -3.0282998 2.0448835 -8.473349 -7.2539363 1.4334477 -5.5399885 3.0017176 -4.371278 5.2306523 8.277117 6.0341406 -2.0497508 -3.8409078 1.5495268 1.7566857 0.06814116 -1.6744128 -6.119261 -3.133605 -10.406593 -7.973545 0.19810347 1.6877351 -3.783812 5.2978883 -1.2928828 -1.8364165 -3.550085 4.3878207 7.656492 2.180534 2.0716271 -0.20335294 1.5771822 5.621547 -11.001253 0.79458725 -4.388307 -3.3198736 -6.326049 -7.998016 1.7003696 -6.2543044 -1.2515521 3.5079846 0.9452244 5.1225343 4.5079365 3.532629 -3.219893 0.8559706 9.785115 13.261279 0.07189876 4.2935376 0.72713906 2.4169006 -2.5415812 -13.155999 -11.179409 -5.1096034 8.566867 8.006826 -10.448151 -0.43447343 -2.1063058 13.119528 2.8131204 -1.1220874 -2.3750503 14.60103 -2.8430932 2.3099377 -11.251648 4.5246453 -3.2308466 1.9674922 9.900746	Brasiliquinone A is a carbopolycyclic compound that is (3S)-3-ethyl-6,8-dihydroxy-3,4-dihydrotetraphene-1,7,12(2H)-trione substituted at position 8 by a 3-amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl group. It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a member of phenols, an aminoglycoside, a deoxy hexoside, a carbopolycyclic compound and a member of p-quinones.
7567127	-1.515462 2.5408278 1.0010343 0.05326292 -0.1257877 -8.001952 0.9576828 -1.247743 4.9475718 1.576835 -0.98737514 -2.213288 -4.4692035 4.2408824 1.8951429 0.43498445 2.7133718 -3.4879467 -10.142818 3.941507 -2.3895986 -6.917113 -3.8027654 -1.384713 -3.554509 1.3837931 0.22060478 2.0677063 1.2570852 -2.4906547 1.0368197 -0.31726307 1.1510012 3.4998212 7.280024 -0.012412446 -2.08629 3.2616277 0.48753533 0.13492838 -4.748022 1.1356704 -0.781006 0.20569603 -1.0765065 -0.16594407 -0.26507756 2.1463633 0.032938763 8.334365 2.3570552 -1.0102407 3.9558465 -0.90045106 6.024259 0.9212696 -2.001631 4.0777125 -1.0720763 -0.09368242 1.750225 -2.8198075 0.59407973 2.1000574 -2.3727725 -0.07333223 1.4612724 2.6839738 -1.1080606 -3.6946745 0.49653563 1.6664282 -4.174196 1.6801034 0.5925624 -2.8378265 -6.161635 4.2718205 -0.05631151 0.93678975 -3.7563264 -2.770688 -1.9305199 1.3040115 1.6051321 -0.789854 3.5991485 -0.05791737 2.4002407 -1.3149261 -0.81183535 -0.6007233 -0.36601478 0.8780284 -0.4406511 -1.0577358 3.1105132 1.7960689 0.6775421 -1.850289 3.534499 -1.1009731 -5.0336967 0.096546285 5.083332 1.7859919 -0.44895795 1.4030395 0.33132944 0.9806459 -3.3647509 2.3244002 2.1000853 -1.1453686 5.4375997 -4.3189654 -0.9202432 2.16724 3.9427667 2.6382613 3.2797344 0.9451227 -3.9381385 -1.8321549 1.6428823 -6.9613476 6.013994 2.8605764 -5.82224 3.0834956 -0.5295596 1.8293556 -4.7364244 5.6358156 8.448726 1.5316095 2.133271 -1.4425639 5.652563 5.468379 -2.8350983 0.114063 1.4639231 0.87859815 7.496313 -1.276046 -3.6457932 5.404853 -5.253067 0.500795 3.5224314 1.2543386 -3.984772 1.8038926 -0.2564524 1.4980152 7.1687107 2.5195088 6.821457 -2.7110705 -6.3505554 1.4513196 -2.5421815 -0.2781906 1.6509163 -0.66933125 10.668377 3.056228 -3.7600818 -0.55771476 3.48497 5.1357875 2.3714828 -0.00071802735 -1.1734322 0.7705821 3.5950153 4.342748 -0.93376625 0.2145162 -4.6386137 0.28286394 -4.3045654 -0.3006698 -0.12749203 -2.2597513 1.1806858 -2.9512856 0.9061247 -0.63218653 2.7139387 2.2314224 1.191337 2.4103556 0.89299065 2.4968991 0.7363818 0.64616 0.8865378 0.37906462 0.9043646 -0.08248884 2.131817 4.8182745 1.693685 0.14479911 -1.0200737 0.3809608 0.51892316 2.6560047 1.2939334 -0.42276698 -3.0022335 -1.0758717 -2.2876947 3.0366244 -0.096215814 0.8287254 1.249927 -2.8198032 -0.7355911 -1.3288727 0.16707098 3.7077703 -1.2535162 -4.190877 -3.5116086 0.44085383 2.135011 0.5982205 0.6635361 0.7801379 1.2612972 1.5918741 -1.8764155 -0.16627057 3.809621 -0.14642522 -4.7827406 -2.515362 -2.4447145 -1.0624125 -1.8162736 0.15051383 3.6011844 1.3020676 0.8730226 -2.370475 -0.7451888 -2.0332577 1.6266398 1.4226109 -3.1186812 3.4959917 3.1316955 3.6070335 0.24639718 -5.23265 -2.4892702 2.4352531 -3.7441125 -1.169625 0.37664065 0.26789555 0.1734979 -0.5822699 3.0252762 1.1437925 3.4829314 0.24341322 0.30880284 -0.5100335 -0.07636138 0.17369318 5.223719 5.2910743 -0.38559514 -2.2110145 2.2832072 2.46636 -0.25549868 -1.4451361 1.0797796 0.3135841 3.252984 -3.1893067 -2.719359 -2.2949762 4.814079 2.0581594 0.6306395 -2.5999393 6.741254 -0.9988369 0.4387101 -5.674011 -0.38160607 -1.7964331 2.5025933 1.3186619	6-deoxy-beta-D-gulopyranose is a deosygulose that is beta-D-gulopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.
70679195	5.4191957 10.130715 3.00756 -13.740833 5.8925376 -13.030783 -3.9227762 10.169838 -9.618493 6.5121055 13.814141 -17.128134 1.9371984 0.9096376 -1.3624136 -8.409983 -4.869014 7.0194483 -22.567667 1.9840219 -13.192401 -11.5955925 -3.3831024 -21.393744 -10.55159 14.345873 2.0732493 18.667728 -11.174438 -12.421142 2.1273546 -9.978949 -3.985904 11.371712 16.224968 13.413224 -7.7951193 25.309677 -6.4003186 12.67734 -4.7050643 -15.362235 -4.2280536 -5.126695 -21.168333 1.1737236 -0.0026944727 3.6510005 -1.0096105 9.529177 15.99546 4.731056 12.573402 7.599401 12.5002775 -13.746185 4.0693345 -0.52535915 -1.6251884 -9.713417 -2.415394 -21.198526 7.6251764 22.470682 7.9840975 3.2667837 2.8350058 -2.8967066 5.6926956 -6.736605 -0.38039976 1.2360369 -11.864021 10.225993 -3.6287718 3.9183745 -8.59563 9.812042 3.7871659 7.3763824 -13.199064 -1.9576108 0.3183713 12.379095 3.158194 -3.6853886 9.261171 6.7669334 24.84712 -8.361714 0.5146999 8.537518 10.773519 -4.2014976 -1.9537684 3.0858183 4.4628935 0.9926167 7.6590366 14.919529 11.597569 9.402463 -7.999884 -2.6887345 -15.575655 5.972404 -0.44869912 1.5138704 8.092108 19.407446 -13.841283 3.8382707 -18.541237 -2.7629104 6.942068 2.2478046 -4.8011384 8.127769 11.212264 18.071396 23.226004 6.662296 -15.050117 2.1593816 8.029449 -33.60746 19.026396 25.443754 -0.05581072 13.236197 22.718699 -11.973689 -10.422046 8.229182 13.441093 -4.3594813 8.153192 3.6406329 27.6919 -0.967533 -12.040927 1.9126837 2.043666 10.629347 23.29857 -29.197838 -5.947958 21.509363 -17.22937 0.69961524 6.596394 -1.3465343 -18.345882 6.5213847 -8.702008 6.581104 8.419617 20.793339 27.29082 -2.2796867 -16.151958 8.165535 -11.824074 -15.3733015 15.765791 0.2759722 11.918154 16.661247 -8.71003 12.477741 8.179058 22.736176 -1.2137777 1.5928104 -5.404669 -3.5714881 30.774399 12.475837 -21.913633 -27.344921 2.9027584 4.0750093 -10.83938 -1.5542754 14.403805 8.75425 -6.1600885 2.2500477 9.644221 17.204851 9.225073 26.086403 -4.594665 -5.4438853 -0.0023958385 2.1852055 2.0516095 11.896371 7.501379 2.324778 -11.797714 -2.307814 6.5037274 6.0166097 7.0069323 -10.236974 1.6928289 -0.78886783 5.197713 2.6575766 -5.453989 -3.5378044 5.4706144 -14.391512 -3.694447 1.8457711 -10.51476 1.2063904 17.80223 -6.533243 -6.4960995 9.997551 -8.457508 6.190391 -31.47001 0.12570278 -11.410304 0.4693452 -10.03846 15.103776 2.8885446 6.7293086 -10.1528225 -9.333753 6.128751 -2.1665754 19.296446 -1.1022189 -10.221134 -0.41296184 -2.111134 -2.981792 7.8131776 -7.726141 10.612978 6.8546653 0.57089514 -4.3168535 -6.6740246 13.13122 9.469298 3.2398524 1.3474458 6.475428 1.2910343 -5.2002735 10.618247 -12.265823 -11.24321 -6.278355 6.274098 -9.796963 -2.7061925 -9.15812 14.19575 1.3688502 4.706525 -9.362252 14.638289 -7.3879685 -8.3394785 -6.258124 2.6322415 2.4660633 7.8555403 19.98047 -4.7605133 -7.50293 11.94084 -7.7922697 -7.329312 -2.2350252 -8.188647 0.31803566 18.21009 6.225775 2.6177735 -1.1776271 11.40167 8.4688225 16.936903 6.363127 12.309847 -6.7274966 6.6274567 -14.998002 2.1134992 4.4711146 8.367195 9.395652	N-(2-hydroxynonadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
28241	-2.2268527 6.0928288 -1.7742971 -4.8000565 5.017925 -4.3958225 -9.489432 3.2391083 -5.186784 2.9425118 9.753897 -7.688684 1.0101892 6.9707437 4.483999 -2.3684785 2.5107167 1.027938 -13.365544 5.2502174 -6.9250364 -5.068866 -1.7274815 -9.9928 -0.95075893 3.6224 -0.2620836 8.516063 -2.5222964 -5.261904 -1.3786592 -3.2624846 4.7081256 7.0123434 0.22427547 7.0075707 0.33090958 6.6707983 1.2584437 0.58296597 -3.5665903 -1.2070029 -0.10623375 -5.6597395 -1.4084352 -2.838613 8.463793 -5.992713 -0.8155906 5.6716204 5.5491886 0.6610153 6.2980723 5.223994 1.2063472 -0.5363396 -2.3686736 -2.7159536 -5.6151557 -2.0434296 -1.1089809 0.9200835 0.8698952 3.9665198 0.30702588 -1.2763313 0.77762944 1.2468507 -2.0179765 3.1250966 1.6537844 2.550111 -1.6309288 1.3174917 -2.2465684 -0.25969905 -2.3535023 6.925461 8.623968 7.732748 -0.43125734 -5.6047196 -0.60253674 0.69644946 -1.0599276 -0.21675703 -0.79278696 0.35962072 11.3704605 -2.8095274 -2.3589103 -4.5375366 0.9140313 2.0627663 1.9784663 2.0606008 -0.8496534 -0.25320798 -4.2800455 3.7311616 -0.7846148 -2.6977596 -7.2367024 -2.1552782 1.6887293 1.6197371 1.2835335 -4.7039557 2.2599926 6.528904 -5.5530286 -5.1598186 -6.737301 -2.4322083 7.667309 -4.443162 2.8847353 2.4409668 -0.6851246 8.128729 5.5128484 -3.5475903 -7.3531528 -1.4413574 8.76201 -8.338217 7.626814 5.1764593 -0.86532223 4.8286943 7.6776648 -2.4227188 -9.212946 4.7015796 8.977221 3.5966208 -2.5694315 -3.7351878 5.431869 5.7236366 -3.1300917 -2.2939713 -0.42584336 4.835915 7.413299 -9.695885 -3.9977038 4.9199553 -9.500887 1.8800082 8.687067 -1.9956058 -9.39803 2.494355 -2.5743077 -0.059583873 7.8867044 1.1725745 2.2685485 -8.008595 -2.8209825 -2.273434 -7.756111 -5.3041496 9.754269 -5.31884 9.741373 6.3099627 -5.293596 -1.3234303 -0.98366153 -1.5547949 6.2455277 -3.12645 4.5726743 -4.8176355 5.6755333 -0.17241545 -8.557456 -2.8310816 7.991053 0.050368212 -4.0760593 -1.3503953 7.147692 1.5195237 -6.330145 3.7875896 -1.4909375 0.98475605 9.6077 -0.15182734 -2.5913746 -1.5239203 -6.0444303 -1.5697124 2.332935 -1.4344374 -0.28707683 -3.4475784 2.030691 -10.220321 3.411771 3.3530798 -0.5374565 0.071239896 -1.4205946 0.17680757 5.792726 2.5464284 -5.3612957 9.342427 4.899928 -0.22703528 7.1470246 2.6291313 -4.8513308 2.668163 -1.617413 -1.6650348 4.6396184 -8.630602 -7.93505 -2.0221665 -8.935534 0.39619464 6.989653 -5.8303814 2.923087 -3.5417264 0.031249553 8.394777 0.60867906 -4.994296 -1.8474131 2.453392 2.4020452 1.2489437 1.8584177 2.0286162 2.9413266 -5.0257964 -1.4917312 0.8250998 -0.871953 -1.8853518 7.1275854 -0.027238905 -4.5087533 3.815382 4.2783275 3.882291 7.1723366 -0.91639787 -6.9888825 -3.1655302 5.2001987 -4.55384 0.99731624 -8.888108 0.7072214 -3.8463812 -6.5773396 5.399814 -5.5868964 0.12043658 -1.5322137 1.1490756 3.6217039 3.0231388 1.4963408 -2.2345192 3.4375875 7.8620477 13.497006 -5.663061 3.1901677 3.998355 1.3351438 -0.8513306 -7.785555 -9.317628 -5.1418433 5.7674103 6.00884 -0.57086 5.1306257 -0.96468395 4.4245405 -3.126326 3.181078 2.9540854 6.197835 -3.64785 4.6411886 -3.5966475 2.5710473 3.4081326 0.7031289 3.828988	Acridine half-mustard is a member of the class of aminoacridines that is acridine which is substituted by a methoxy group at position 2, chlorine at position 6, and a {3-[(2-chloroethyl)amino]propyl}amino group at position 9. It has a role as a mutagen. It is a member of aminoacridines, a secondary amino compound, an organochlorine compound and an aromatic ether. It is a conjugate base of an acridine half-mustard(2+).
643956	-2.3292813 3.9642706 -2.6390753 -1.4542346 1.1499777 -5.445921 -3.6829903 2.4343996 -1.9679184 -0.7799178 3.203074 -4.9312468 0.88115346 3.8366644 1.3281714 -0.4449144 0.98131484 1.2448952 -9.480871 4.6442924 -4.846481 -3.3383963 -0.38709027 -4.6224456 -0.15294537 0.36096147 -0.8819728 3.7495048 -1.8360217 -3.1626198 -1.6628801 -2.1520836 4.668998 2.5833237 0.81933284 4.048675 1.2198114 2.293519 0.54490685 2.3199868 -1.7752265 -0.1556737 0.03224717 -3.2544603 -3.2744257 -1.0307925 3.6464117 -1.2083759 -1.6108599 2.7329612 3.31011 1.1656854 2.5122848 2.7210035 0.62457037 -0.781586 -2.0460148 -3.109864 -3.7100759 -1.6449096 -2.2691996 -0.3235247 2.255435 3.0495644 -3.3637528 3.3494372 -0.23006685 2.3890662 -1.248457 2.1665359 0.55526334 4.3730974 -2.0402353 -1.326718 -1.7439587 -0.032981906 -2.005049 2.725144 3.9092624 6.864631 -0.0652526 -1.726073 0.48844552 1.3780615 -0.8069665 -1.1470577 1.6733706 0.54593354 4.0013685 -0.18220392 -0.84803545 -2.1741765 -0.72328174 1.7223715 -0.28689182 1.9708548 -1.3846394 0.46375692 -6.247288 -0.31581298 0.3834665 -0.4358951 -4.886979 -3.139556 2.5396116 -1.347485 1.9285799 -1.6564814 0.03209506 0.59576625 -0.042492904 -5.329285 -3.7311738 -1.6213168 3.2148085 -3.2074642 4.6754494 2.1825957 1.3339627 4.9412518 0.93468374 -1.7076881 -5.2901635 -0.040920928 3.8844228 -2.9533806 3.8832514 4.221694 0.45632568 1.088607 6.375077 -0.025274463 -6.045539 3.3570216 6.698039 1.6241732 -1.7371666 -3.793315 4.252439 3.9532223 -1.2428001 -0.119426414 0.68070155 3.7431874 7.5961843 -6.190321 -1.8333366 2.4525316 -5.5903854 1.7548189 5.1286716 -1.6429542 -8.871301 0.76678157 -0.26838088 0.43655252 6.179145 0.433985 0.3249817 -4.871083 -1.3925145 0.67722875 -2.7785 -4.1421447 2.7606292 -5.5969157 8.191315 2.8948135 -1.9231768 -1.8299009 -3.0139105 0.7389014 4.749069 -2.2438543 2.0842745 -2.719006 4.879915 0.09240535 -4.060334 -3.5287719 6.64298 -1.8356807 -3.9276214 -1.6826545 5.7379246 0.62627876 -5.2116003 1.739709 0.0049873088 0.01325669 7.6430955 1.393894 0.5300672 -3.1094434 -4.390135 0.2551263 1.9833063 -1.1235323 -1.5526724 -3.108472 0.09190764 -7.340742 2.5694516 0.055891104 0.16650002 1.2396299 1.2868123 -1.1973832 5.284435 1.9536532 -1.2931509 5.9274006 1.632455 0.7990947 4.848801 0.857727 -3.6895607 1.4058716 -0.062536575 -1.6749096 0.9841553 -3.8182247 -3.7607563 -0.57105935 -6.498294 0.16707124 1.1753634 -3.503154 0.70931804 -1.0891733 1.3614616 6.072529 0.29903176 -1.3484988 -1.1808863 -0.026452864 0.7894455 -0.011735242 0.235756 0.8430783 1.0963188 -4.232445 -1.8217211 0.82005805 -0.40371016 -2.836991 1.7935783 0.20180741 -3.3130271 2.0701811 2.4968529 4.026882 0.70385456 0.069456905 -5.0872555 -0.2802633 4.3075733 -5.0952144 2.1973586 -3.0769095 -0.8491575 -2.7172852 -3.188872 2.310247 -3.7019198 -0.76329464 1.5962429 1.0892816 1.6939056 0.9367427 1.0139554 -1.1732409 1.089058 6.82728 7.787 -3.4669876 2.1953337 2.9944928 -2.1266916 -2.1595392 -5.1422696 -5.390477 -3.6837263 4.398689 3.192657 -2.9143825 3.1446774 0.49448186 3.5983078 -2.0203485 4.0291758 0.7968736 3.6692994 -3.848196 1.2241848 -1.1637032 1.1495515 1.757014 1.4882067 2.3177557	7-chlorotryptophan is a tryptophan derivative having a chloro substituent at the 7-position of the indole ring. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid, a chloroindole and an organochlorine compound.
167489	-0.6866822 9.61555 3.7490869 0.2658093 0.8631887 -19.41475 2.3928413 1.1749364 11.025643 4.215259 0.24854271 -5.811707 -9.154068 8.69679 4.3847747 -2.2328646 5.2407246 -6.293858 -22.912722 11.92048 -6.319977 -13.327244 -11.391083 -4.172234 -9.860492 2.1636808 1.2147601 5.4977546 1.1843139 -4.3820724 1.303044 -0.16620502 3.343373 8.069448 16.661001 0.1963224 -3.1004899 8.8806505 1.2995737 -1.259846 -11.224108 3.4799001 -2.8698409 -0.051902052 -4.511127 1.3325903 0.3925538 5.241357 -0.95681095 16.9977 7.5166574 -2.8155992 8.497167 1.0520817 13.644541 -0.17520884 -3.4150329 7.145247 -4.6855116 -3.3164966 3.5539877 -7.431302 2.0867882 7.070839 -4.602603 -0.061806947 2.2919064 3.567969 -0.24078721 -6.556362 0.58374166 5.4272795 -9.165883 5.015718 1.4194539 -4.624264 -14.641092 10.928544 -1.7150713 1.9876324 -5.7703695 -6.807667 -4.3991528 1.5771191 2.8649204 -1.0890505 10.2887535 2.4163465 7.1480737 -3.877656 -0.93486476 -1.2915889 0.29404026 0.9704292 -1.5215012 -4.2349524 9.308729 2.4966228 1.4936278 -2.9992194 9.201633 1.0963359 -12.857588 -1.1367239 7.208521 2.9870982 0.29821455 2.424915 3.1217034 4.2182274 -7.4116483 4.1423507 4.262997 -2.0187962 13.382082 -8.236181 -4.178091 2.9717844 9.27809 6.8869314 9.533899 3.0148473 -14.325392 -2.0498793 4.4336877 -16.40857 13.839566 7.723131 -10.966708 7.8579297 0.47553906 3.939453 -10.439577 13.68015 20.667784 3.773954 7.934128 -2.8668408 13.722924 12.333179 -7.0223904 0.665588 3.393351 3.9050663 20.584404 -6.9947453 -7.5853333 15.384721 -12.455443 3.5170755 10.560933 3.4420302 -10.710268 2.163795 -1.1051091 7.0221224 17.187372 10.127261 17.446278 -4.7179613 -14.678646 1.790318 -9.229535 -0.6777279 5.033063 -3.2555082 26.546383 5.4801383 -8.991977 -0.7208748 7.7992563 10.893472 8.160133 -3.4727938 -2.9088233 0.896479 12.27233 9.565084 -0.5087909 0.060462594 -9.676935 1.606842 -8.837779 -0.38545877 2.7252095 -3.2940807 4.9246984 -8.0412445 2.251665 -2.001992 6.172186 6.1373267 2.8694408 4.635503 -0.3712211 7.9914417 2.3979175 0.50243294 -0.6027138 1.170496 -0.2326206 -1.6758318 6.9709506 11.691094 5.982891 0.30928493 -2.9894054 1.1327375 1.2470651 9.508065 2.8184693 -1.3201108 -7.6697407 -3.1416643 -4.531341 6.375531 -2.2081265 2.385936 6.30573 -5.8512797 -4.2077427 -3.3069856 0.32588387 9.008072 -2.988296 -10.119655 -8.667124 2.1412096 4.108485 2.3040535 0.61154956 3.1149962 2.1276886 3.0143223 -3.3334665 -0.035328496 11.095645 -1.3890426 -11.644796 -5.541147 -3.411734 -1.9149442 -1.3865842 -1.4338187 9.133258 2.025367 -0.59828 -6.2980895 -0.78682256 -2.2344394 3.279993 2.6934016 -5.6429195 4.6689844 6.6618085 8.214689 -0.7717308 -14.217051 -6.1259255 3.8237383 -7.3005176 -5.2619214 2.8024592 -0.20642084 2.7361345 -4.446255 7.649246 2.4625757 7.1167684 -2.0870757 0.6837373 2.2481568 1.4340397 -2.4112837 14.417433 14.031865 -1.4575841 -8.464002 5.2054877 5.24294 3.1301515 -4.3950295 -0.40524793 -0.728669 8.355226 -9.148831 -4.196808 -4.7090635 10.125413 2.401103 2.8207827 -6.10676 14.565954 -1.698307 3.5987837 -11.710009 -2.7754312 -2.0701578 7.992678 4.408267	Maltose 1-phosphate is a maltose phosphate having the phosphate group located at the 1-position. It is a conjugate acid of a maltose 1-phosphate(2-).
4771	-0.33668813 1.2757064 -0.26540208 -1.1832454 -0.85274386 -1.9759606 -3.1015058 1.6776818 -3.1474247 2.736717 2.46236 -1.5008157 1.1439159 2.8596153 1.5303764 -1.5549521 3.6859527 0.4908396 -4.3836513 0.9252455 -2.5071566 -0.32181728 0.54292375 -3.8896081 -1.311157 -1.1369846 -0.20322132 4.594832 -1.8193856 -1.8298211 -0.87297463 0.025574304 1.7596378 2.5830958 0.15862723 2.6409905 2.9152741 0.30536848 -0.50797576 0.743888 -1.5211947 0.90564543 1.5509672 -2.6576385 -2.3704286 -1.357966 4.368007 -1.6900935 -0.6912293 1.7030373 2.955455 0.6967344 1.7669402 0.4064657 -1.0285941 1.417617 -0.44583657 -2.9452846 -2.1588106 -0.90941644 0.77712494 -1.5130025 1.2814034 2.65182 0.265411 0.39208966 -0.25656426 0.039705854 -0.42652264 1.7644142 -1.1386832 2.7702374 -3.0591974 2.0381083 -0.11091762 0.060109008 -1.2121185 1.9586115 1.992521 2.4212925 0.8542433 0.17479503 1.3874882 1.2072217 -0.87234116 -1.4375088 2.7035089 -1.0947977 3.7015252 -0.42605174 -0.79526365 -3.4221344 0.53624016 1.067238 0.6452677 1.2581002 0.14587702 1.4798918 -1.9323827 0.6162607 -0.4793732 0.046588305 -0.032300167 -0.8838989 0.87505025 0.39730328 -0.037750036 -0.20999637 2.081953 2.205274 -1.7038206 -3.5854187 -4.1866493 -2.3991866 1.1058531 -1.3643328 2.1314795 0.37188926 0.1444729 2.3155744 -0.46565545 -0.36919677 -1.4732988 -0.44465506 2.0567431 -3.5208457 1.5270671 3.1599982 1.1135132 1.9000117 3.0731378 -0.9043534 -3.0443401 0.7675531 1.2265577 1.185908 -2.176659 -0.77336335 0.8369026 0.85940176 -2.7858038 -0.71389663 0.73941857 2.3187559 5.6810155 -5.200187 -1.2815931 1.4496688 -4.0856214 1.7662506 4.1447234 -4.1599383 -5.5370617 2.1690867 -1.6282314 0.9136705 -0.052097306 0.5757459 1.3684205 -3.187321 0.04345923 -0.22473083 -2.2484877 -2.1395624 0.95899713 0.2808695 5.614487 3.038708 -1.0392252 -2.5056705 0.3622423 0.7100361 2.5417168 -0.22121453 2.5253801 -3.3346257 3.5745184 0.94567823 -4.6253767 -0.58150613 5.152199 -1.5521717 -1.9138299 -0.37234527 2.1095235 0.5866826 -3.1268346 1.5197474 -0.83337843 0.19607474 3.0830963 -1.1833581 -0.177929 -2.3387454 -0.43863034 0.600057 0.69145024 -1.0535159 0.26131183 0.22462371 -0.5226663 -4.533508 1.0285296 0.5212753 -1.1409608 0.08515391 -0.14338046 -1.2932563 2.8713896 0.8780614 0.9603793 3.985303 0.57352686 0.9644161 2.1428685 1.4133466 -2.3816073 2.719709 0.96704835 -0.45592862 2.1489615 -4.5023503 -2.3913143 -1.4166145 -5.0139685 -0.15108496 2.473101 -0.7259304 0.36635947 -1.1875957 1.190358 5.094008 0.8406466 -0.51076883 -0.8299062 0.5814285 -0.7667481 -0.015745156 1.2104936 -1.2839695 0.5595838 -0.3592813 -0.11648814 -0.32026482 -0.4449861 -0.5542923 1.1066095 -0.67979634 -2.874044 1.684842 0.88020414 4.9352255 2.773316 -0.023668692 -2.7723894 0.14384738 1.3280985 -2.6064773 0.5203708 -2.005195 -0.9421262 0.21627899 -3.3866029 -0.34257066 -2.0592408 -1.4210188 0.09976041 1.0753506 1.1947577 2.205682 0.52434754 -1.2568995 0.7888895 3.382926 5.177891 -3.342004 -0.17183462 3.28634 -0.51548356 -0.28625894 -4.4813757 -3.7185357 -4.881019 2.715532 2.4449055 -1.0835779 1.5795937 -0.605721 3.022122 0.72506815 2.7977886 0.9253035 4.0619645 -1.8091309 0.31832856 -3.5137806 0.76658106 3.0496721 0.19397292 1.5287011	Phentermine is a primary amine. It has a role as a dopaminergic agent, an adrenergic agent, a sympathomimetic agent, an appetite depressant, a central nervous system stimulant and a central nervous system drug. It is a conjugate base of a phentermine(1+).
91828291	14.347136 24.857056 5.065431 -10.9555025 1.1383965 -31.984158 -8.28706 15.584554 7.689199 21.325583 22.218687 -21.680355 -4.595087 17.330528 6.549134 -8.1093445 13.086011 -5.8289647 -40.50932 18.608961 -30.48149 -27.179977 -27.311249 -17.54626 -27.322632 10.814586 7.5136914 32.015526 -8.664612 -22.064651 0.70822626 0.022001237 -1.1238186 22.831682 31.580345 7.5934286 0.86780715 21.61669 -7.6010447 6.080904 -20.49818 0.37530032 6.106385 -7.669774 -19.200665 -0.78688073 11.52717 -0.09804956 -5.8480487 14.5910635 27.497812 -5.8615546 18.580307 7.3768306 22.196226 0.63372886 5.0410485 6.0611224 -10.82584 -12.488205 11.833241 -19.696224 8.024371 24.29597 -8.136013 -3.5040166 11.9925995 7.3212276 6.3536487 -3.6641455 -5.3354635 12.153477 -26.504986 6.892724 1.2654164 -3.7970407 -22.881002 15.416554 9.6270895 10.528607 -12.746784 -12.431851 -3.0658963 15.536411 5.5227876 -12.204741 19.491331 4.7452135 28.612135 -11.977795 0.036922425 -4.2685933 1.461534 5.5016522 -10.790177 8.108069 13.545546 0.18795268 -0.113552324 0.34865853 11.690283 0.84887135 -19.192904 -1.4783709 5.3765283 -0.3312338 -10.33766 -7.3052874 0.13356102 29.278778 -27.507689 -4.557722 -5.478184 -2.3567452 23.584274 -7.697404 -4.192356 0.86634564 20.716911 20.228785 22.32275 1.1767501 -30.568033 -2.3357017 17.187305 -32.7754 38.804485 21.14256 -9.105275 25.88022 16.648716 3.3098645 -27.761974 20.758713 31.830553 2.419099 13.134697 3.1381776 35.069298 21.001629 -7.800395 -5.1107635 5.41335 21.075207 27.972048 -25.570591 -10.741926 31.516863 -25.747622 3.1173775 11.09703 0.19112453 -29.609457 4.0766454 1.1779954 1.1683328 24.879786 24.54654 28.246132 -13.678545 -20.987108 3.8169487 -26.586695 -15.383995 -4.391227 -14.48813 37.154457 13.362091 -23.889301 -4.4821687 4.0552135 17.240816 12.166194 -5.1673346 -2.7553394 -10.795084 24.5534 22.175451 -2.237731 -6.265877 -2.1614292 5.682162 -14.120464 -1.3427372 15.833278 0.6193844 -1.902122 -5.227727 8.045189 4.2128296 21.880178 20.45416 6.968014 -11.019228 -4.2385545 8.325198 8.918763 -2.2628 -0.5366629 2.1871085 -3.7773502 -7.00548 18.12512 24.615713 8.275669 9.003773 5.632826 -2.9838011 16.025524 19.26771 5.5391126 -1.1399437 -8.377258 -0.413666 -1.4077967 15.784354 -2.358465 3.86072 11.849085 -1.1434783 1.7524418 -16.053192 -11.42702 8.257448 -16.524338 -19.272984 -10.290758 1.9039013 -0.43950415 6.190998 -0.53809255 11.895874 -2.2235012 -4.7724586 5.6574373 4.077888 22.61652 -4.3332534 -2.466215 -13.709471 0.49847138 -0.6811309 -4.2675676 -5.113783 9.722725 -0.44793677 -0.21712229 -1.872793 -6.27077 -7.36203 18.188658 8.902233 3.1265016 4.8680015 -2.5725567 16.454159 9.399948 -23.515305 -4.6560287 1.9792057 -6.633081 -5.616608 -6.704797 -1.9846467 2.9375355 -6.1687775 8.394627 1.6877668 16.705238 -7.510594 -0.80547965 3.495948 8.649853 3.2046962 33.742886 4.555115 -0.30180866 -16.874855 -1.5398313 -2.813545 -4.1782503 -10.928169 -6.7684627 1.769147 15.823591 -18.07307 -13.976187 -9.535023 18.250576 -1.3042424 19.234024 -1.7778277 28.694231 -9.236011 -2.0905147 -30.639566 -3.962642 6.426748 8.365637 12.23089	(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA.
6436246	0.7038667 2.5341034 -2.1166713 -1.9246204 -5.0295105 -7.2614403 -5.3504877 2.48113 -0.8791535 4.8499656 6.9463267 -4.0464892 2.540005 7.888557 3.207287 -2.7952895 8.198747 0.15766445 -10.886687 3.2686074 -3.2009532 -4.4216394 -1.2758787 -5.5899653 -3.6668515 -3.2789867 2.0789878 12.822635 -3.7431362 -3.1980515 -0.34346122 -2.1797974 3.5805376 6.7248125 4.352372 3.3593926 4.1696863 1.8456506 -0.15022705 -1.1128864 0.43430734 3.9959662 1.7089543 -5.7775307 -0.27029333 -4.8604093 6.111945 -3.4318833 0.7003472 5.0326653 7.6756306 -1.1951759 4.868701 3.2794697 1.0473092 3.311821 -5.060857 -4.045798 -2.601708 -1.615537 1.4926571 -3.0037205 -1.5590153 5.7137337 -1.9068296 0.95808315 3.2946498 1.7820655 3.9433527 1.787209 1.3345093 2.2582645 -4.3118258 2.4049637 -0.5166751 -1.2845931 -9.057146 8.616042 6.390647 5.108323 -1.6567578 -1.8415147 2.1933365 3.2165935 1.5072775 -3.9818656 0.549701 -2.743246 9.267189 -3.1807797 -1.2583683 -3.512384 0.55642354 3.1539521 -0.9664184 1.7253852 2.6883116 1.5248218 -1.7029965 -0.78126055 0.5479956 -5.46401 -4.6941104 -2.510973 1.9735793 3.1876843 -2.1222835 -3.5494137 1.9840263 3.2739093 -3.6657681 -2.1356328 -5.2848535 -2.6986854 4.0995703 -3.3186078 -0.32875735 1.132531 4.090364 6.4827294 1.4533951 -0.0076416135 -0.29084232 -3.0640826 5.0102096 -8.688939 7.5246186 5.6063023 -1.9405849 6.6506295 4.074767 0.26744777 -9.2070875 4.88333 7.820305 2.3890069 -1.2606118 0.6134519 4.574864 7.8882127 -3.222094 -2.7479925 -0.95963365 6.5221615 8.851611 -10.146422 -2.0768778 3.4570026 -7.472287 -0.5001294 1.7953445 -3.2695582 -11.894738 4.9048977 0.07631542 -1.2082164 1.9383922 2.883018 3.132129 -6.5255165 -4.776593 2.166215 -2.4345174 -6.089912 2.0848846 -1.2022179 9.791688 7.906311 -6.5376387 -4.2361126 0.8466096 6.610519 3.9571533 0.9035852 -0.4771478 -2.6200914 6.2447295 5.1849327 -2.2965138 2.1786015 4.7807784 -1.2817166 -6.649195 -0.48463637 1.7085831 -0.73480225 -6.8589535 2.4482903 0.7126585 1.7309155 4.009185 0.83137155 1.6547906 -1.2142261 -0.9193937 0.9628277 6.1271315 -2.9330173 -0.032690406 2.3710518 0.08558374 -5.4418316 1.7825904 5.1901464 -1.209472 0.8975436 0.76107913 -2.853594 5.5349216 2.1240163 0.15896693 2.8010194 1.1042218 -2.0141091 3.2103965 4.2281394 -0.3969112 1.8680636 0.068399966 0.6827577 2.903451 -4.7588525 -5.78713 -1.2695483 -6.9714065 -0.3997173 3.17215 -0.5092016 1.6018763 0.42805445 4.602776 6.716967 3.4138546 -2.002108 -0.78192776 0.47676253 -1.0040536 0.10330424 -2.6425135 -5.248713 0.6269488 -2.4914856 -3.614893 -2.4657774 -0.6550632 -0.24462613 2.0492604 0.85270417 -5.8376064 0.3446673 2.4689374 7.633196 3.8181803 0.40175685 -3.936566 0.55790114 2.7583275 -4.0390754 0.17328233 -3.3689644 -1.2725118 -1.3180269 -4.6033864 -0.09212904 -6.704684 0.23838514 -0.8150491 0.7953447 2.8615937 3.1405938 1.9045491 -5.295847 1.0578104 8.063884 6.875581 -3.9059317 0.7471808 5.2968626 0.073203474 -0.69546276 -13.245657 -0.8465453 -6.8034396 5.9168563 3.2194605 -3.3194413 -1.1799849 -1.2390795 8.2068815 3.910304 4.65494 1.7064306 8.803635 -3.5990198 -0.5206112 -7.1665077 1.8358319 1.1848648 1.7346466 4.479553	Columbianadin is an alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as an anti-inflammatory agent, an apoptosis inducer, a hepatoprotective agent, an antineoplastic agent, a rat metabolite and a plant metabolite. It is a furanocoumarin and an alpha,beta-unsaturated carboxylic ester. It derives from an angelic acid.
132282049	3.4871733 6.979658 -3.060883 -2.460863 -5.48782 -5.5645556 -6.877326 -0.06321736 5.1805773 5.0360136 6.5130467 -4.5107956 -3.224108 11.70816 0.5041604 0.26067442 9.430551 -0.46099782 -8.991946 4.472092 -2.9071457 -10.693686 -11.528271 1.009165 -6.943326 -1.6657947 -1.7233596 10.865201 0.14186539 -4.451915 3.3733025 -4.5506983 -0.5716958 5.9062653 9.435235 0.5274543 -0.6015733 5.568285 -5.4981155 -2.567875 -6.2363253 3.8633294 9.831415 -1.8822232 -0.5652259 -5.2621093 3.298851 -3.7293139 -2.8278832 1.1398392 8.473699 -5.996036 5.98305 0.79626775 1.3115622 6.9001884 -2.812603 5.2706776 -2.2658157 -0.6019708 7.8935905 -6.312361 -5.11994 13.160949 -1.6040908 -1.3386836 5.558576 4.2305055 0.3403881 0.21719873 -4.463575 -1.3309762 -3.2316077 -0.27339435 4.2163253 -2.7262475 -2.680439 11.29307 6.4388275 6.4244547 -3.1312258 -1.7131698 2.581793 7.797192 0.1203024 -7.7922506 5.241841 -3.9752746 15.04945 -5.5325813 -0.38087863 -0.8258349 -4.0190096 -0.15951161 -8.430521 5.5041018 1.582253 2.4478135 -3.556254 -0.54345506 3.2320602 -8.51511 -9.940189 -0.55205613 6.6901116 4.8593807 -3.8955898 -6.1418295 -3.966203 5.54039 -5.9624357 2.8446352 3.9029317 -1.2077512 9.887006 -3.1118426 -4.514884 -1.6866702 7.3228855 5.572461 1.7443427 2.020976 -4.9327407 -0.3740455 7.4701114 -11.573854 9.504009 4.2315845 -2.9987645 7.887582 0.86317176 1.4445887 -9.978944 2.9378192 13.3435955 4.4431868 6.0107923 2.761605 7.1320853 6.7416954 -0.7411641 -0.4103705 -1.1416706 2.3279746 1.1248565 -5.345229 -5.278077 6.2457457 -5.1089125 -3.3608835 -1.6370102 -1.7665575 -8.946928 2.8980503 3.7713878 -1.0907238 5.128085 3.2800152 2.8274148 -3.2780626 -5.69183 1.9462872 -5.5919437 -2.7476647 -5.1481457 -2.0526054 13.443774 2.9191453 -8.524997 -5.4527054 1.2256829 5.392212 4.860992 -0.6053525 -4.8037434 -1.6445148 0.71664053 6.766652 -0.6031626 5.0844626 -5.851471 4.752267 -10.213597 -3.3121972 1.9665916 -0.69398296 -4.7024536 4.6417828 2.8362565 1.4828732 6.8539095 4.278996 2.1161368 -1.9264476 1.7851225 -0.38116536 7.6818914 -1.3357525 1.7474725 5.204783 2.2899704 -1.2674755 2.978989 10.718193 5.7680216 3.7174141 4.165356 -2.5078576 4.6038413 6.2594476 2.7874103 -3.1034071 -3.251482 -6.247013 -0.13557789 2.2900002 1.3155932 -2.6357365 -1.5224955 1.6828222 4.1518626 -6.7063346 -2.211026 -0.7958126 -1.9934533 -8.679736 -0.13667476 -1.9976797 1.8424344 2.1522307 2.0016227 0.9600804 7.518584 -1.2946558 3.419477 2.74041 -0.32894892 0.940135 -3.3337007 -7.3256955 -4.5255 -5.464927 -8.535582 2.3455937 -1.5244149 -3.5165515 1.7579918 4.607458 -4.8833876 -7.629595 5.4861794 3.7063303 0.64047295 2.9815545 -0.78907084 4.5291076 5.302824 -3.0750859 1.1246208 -0.5305962 -5.8367143 -1.023509 -4.0524006 0.10368119 -5.174903 -4.4850717 0.5459882 -0.83984035 4.6916 -0.4684578 3.362821 -3.7539074 -1.5958345 8.547462 8.237968 -2.2275398 -0.077721834 2.6976073 -4.8185377 -4.0755887 -13.466742 -2.9247372 -4.903861 5.974275 2.697767 -6.283814 -10.298312 -0.46654415 6.7493987 3.247308 4.2433286 -1.2292771 13.786677 -0.13422814 -0.26691818 -13.66384 2.0581224 -3.2594206 1.1501241 7.8711987	Jacoline N-oxide is a pyrrolizine alkaloid that is jacoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amine oxide. It derives from a jacoline.
5355054	-0.9150376 4.830516 -1.6804332 -0.16124824 1.3901623 -4.1565013 -3.0880275 3.8986442 2.8517928 0.61681664 1.1560822 -4.565192 0.7550383 6.746127 2.120551 -0.42655456 0.5677626 0.7868191 -8.192523 1.98902 -3.8189042 -1.4559981 -2.9647837 -2.054253 -2.8586397 -1.3245533 -1.3014857 2.634809 0.10651779 -2.8734875 0.68449533 0.55095226 3.1918132 3.1568754 4.1865525 2.6937318 0.79921615 1.7842854 1.9806341 -2.2901275 0.96539575 0.14987502 -2.4856544 -3.0276146 -2.208456 -0.43289602 2.2037597 0.2983971 1.4807271 0.9334712 2.4243965 -1.5274392 0.61025125 2.7584136 -0.46302164 -2.9270122 0.81762636 -3.9632542 -2.892025 -2.348299 -2.3703692 1.3463427 1.5076351 0.859367 -2.7306902 0.6618922 -1.3555485 3.1322904 -0.88918537 2.2251353 0.37237343 0.14693898 -3.2254043 -2.221118 -1.4515474 0.52794033 -2.6161509 3.5632727 3.6956773 4.3676367 0.43456784 -2.6437237 2.5352857 3.22048 -2.2815177 0.8556913 2.7972043 0.11732462 1.6300889 -3.6991355 -2.4702792 -2.3355308 0.84353423 -0.68477196 -0.9090861 1.5678527 0.22958653 -1.559673 -1.5357497 -0.3145794 -0.9780289 -1.1723995 -3.8352454 -0.47671992 3.4156022 -1.2574575 3.6260166 -0.17064217 -0.25286493 1.7765744 -2.4913654 -1.7993824 -2.1533778 -3.0935602 5.5801516 -1.5736873 2.8757427 0.28532854 3.6405284 4.1370287 3.182187 -1.3362099 -7.8602033 -1.338692 4.601116 -1.2106098 7.564383 0.912519 0.15924798 3.4886453 3.2384353 0.5041955 -5.4097943 3.1853402 7.806707 0.7339503 0.43414927 -2.2009537 4.438948 6.2648454 1.3428477 -3.2710311 1.589829 5.3348346 4.298767 -0.49575326 -1.0584849 4.1969476 -5.808564 0.048216254 3.7773829 0.9725683 -10.607538 -0.5749068 -1.2394584 -1.8307488 5.6829057 1.0489914 1.6128606 -4.9941564 0.60745543 0.6332337 -5.3100634 -2.3679101 2.1671977 -5.3734846 6.1300573 1.9835616 0.2050631 -1.2932217 -1.5113943 -2.7713888 4.471041 -4.1512523 3.1204674 -1.0324116 0.7584678 -1.5494971 2.2404466 2.1407022 1.3965007 -2.3914464 0.87916553 -2.38466 5.8604875 -3.280854 -2.4099786 1.4586653 0.5282669 -3.011479 8.039599 0.9424304 -1.2305628 -2.0923347 -3.43386 0.12947074 -0.5549083 -3.7128506 -1.5788919 -2.5722451 2.6240215 -4.1401434 3.6402264 2.3831446 0.8435426 3.1675296 1.1634374 -3.61567 4.981102 1.894458 0.5867171 5.629014 2.8088202 5.304651 4.0012946 3.0452118 2.081207 4.279747 -2.1339953 -0.85868037 0.58633703 -9.457506 -2.9798446 -0.9851798 -4.333496 -2.4003587 2.8359482 -5.1080804 1.9200903 -4.839517 -1.681356 3.5708137 -0.30697078 -0.810658 -0.5894306 0.554175 2.011401 -0.45262977 2.8413837 -0.16125752 2.365717 -5.191895 -2.8777964 -0.099359214 1.3906033 -1.0717064 2.342636 -0.7279796 0.80573434 0.3697724 3.5226212 1.0484793 2.3541012 1.0719714 -1.6645639 1.9722579 1.2272302 -5.9082246 0.45662057 -2.6007485 -1.6153595 -2.6643353 -3.334399 3.2983346 -3.6005597 0.79251707 -0.6500013 1.3450611 0.08739461 1.0931032 1.3123868 2.121523 0.8127327 2.3124769 5.0253506 -2.287774 3.2051804 0.42318937 -0.6404223 -1.6748548 -1.3322589 -2.4994967 -1.0416719 1.7182404 1.3460684 -3.7533917 -0.4670627 -0.17071158 1.5410755 -3.5198898 1.301371 -0.12006897 3.0582583 -2.4798982 -0.16022107 -1.9773442 -0.08705164 1.5659254 -0.044639245 -0.25488672	8-oxoadenine is a oxopurine that is adenine bearing a single oxo substituent at position 8. It has a role as a human metabolite. It is a member of 6-aminopurines, an oxopurine and a nucleobase analogue. It derives from an adenine. It is a tautomer of an 8-hydroxyadenine.
6420241	2.2892992 2.5200925 1.436307 -4.336995 1.6160996 -1.693739 -4.4825287 2.9651923 -4.9084177 4.08619 4.467267 -5.561361 2.8782177 -1.8414254 -1.8981858 -3.7793713 1.1149908 6.089148 -8.714382 -0.6687231 -0.8860004 -0.36869445 0.05647716 -10.710536 -2.374923 6.043203 -0.18423049 7.899942 -4.98088 -4.9934397 1.2730263 -3.428446 -1.4243568 4.741289 7.77916 3.4100454 -3.6654859 10.902113 -1.07941 3.6233633 -0.26012492 -8.5553665 -1.0090965 -1.5080447 -8.409983 0.18316177 -1.6266776 2.2703195 -0.97932345 3.1722133 6.1885233 3.7475128 5.094623 5.1280947 0.85263467 -6.738764 0.9543947 -1.0849506 1.1949024 -3.8850293 -2.1375997 -8.585192 -0.16624713 11.281257 5.8233757 0.78655386 -0.713763 -1.9625773 2.4110792 -1.9990473 0.8068025 -1.8146747 -3.9876893 3.8413947 -3.0779245 1.9421762 -0.5483426 4.803626 2.5146258 1.867469 -4.4228225 0.1976367 0.48148003 9.064655 -0.15491119 -0.62942934 2.4965975 1.0197484 10.0796995 -5.024107 1.7510375 3.5925875 4.9024196 -2.0904984 0.42249107 -1.6638603 0.8377868 -0.47194102 4.3533106 7.1037216 4.991058 4.405322 -3.3885136 0.5570375 -7.812477 6.008652 2.6295583 1.7102642 2.9710748 7.5952044 -3.479687 4.734489 -7.194577 -3.3768847 0.66870725 0.041524023 -2.5580485 4.1804414 5.117126 8.336335 10.269621 1.3391296 -2.347391 0.36923927 4.229185 -12.785279 6.1009426 8.399 0.3391558 6.3780065 8.989806 -7.8493166 -2.5790024 2.3972855 5.6142044 -3.399626 3.4336624 1.7063849 9.367594 0.60256225 -5.12837 1.738986 3.1465697 3.0986862 7.785218 -11.81918 -5.658759 8.983824 -8.266114 0.18820536 0.9102535 -1.3480873 -4.7767987 3.0925846 -3.2742856 3.0420706 1.7787865 8.48531 10.62707 0.3024316 -7.0571375 2.7252152 -3.1964529 -4.716655 6.733802 0.86905575 3.3578892 8.299579 -2.053779 4.979235 1.6163777 6.7159734 -0.38347024 -0.4064896 -0.97358733 -0.7066135 10.804785 1.9029853 -10.63286 -9.610008 0.6630388 2.017892 -1.7326536 -0.37561285 6.278581 4.076798 -2.6100564 -0.44450325 4.9078245 6.9898744 2.6969185 9.852541 -3.6830444 -1.177239 0.06512824 1.9514657 0.920224 5.61388 6.491579 1.5763102 -3.2147682 -0.08211997 2.7231739 0.8157205 1.6930296 -6.828858 -0.19938678 -1.1950713 0.7393533 -1.3655399 -4.4804616 1.7599703 5.010016 -8.120912 2.0983968 -1.1926136 -4.326193 -0.755895 7.1649604 -2.953728 -2.257667 5.528148 -3.896821 2.6707227 -14.320866 3.4030576 -5.1952457 -1.6554677 -4.3746157 6.793498 0.0058479607 2.4322667 -3.815025 -2.9778776 0.29158723 0.8031782 8.209211 -0.26288128 -3.9950464 -0.7445533 -0.47802266 -3.8878005 3.0991123 -2.0250888 1.264273 3.8027644 2.311419 -2.3582418 -4.154959 8.334857 4.5983415 -0.85359 0.9581808 2.4132175 1.9772887 -2.757994 6.1345267 -7.358186 -5.3708453 -4.742294 1.1209515 -3.8641572 -2.4537892 -4.89747 4.854155 -0.38858378 3.0553763 -4.2648435 6.8767776 -2.8068585 -3.8314192 -3.831074 0.77300125 4.536295 0.7044892 9.005771 -2.468135 0.10845494 5.9984965 -4.632324 -5.5518146 -1.324117 -5.153358 -2.0957518 6.683873 5.031632 0.9794774 -2.3255873 5.135368 5.9718895 6.3117146 3.4276989 5.0226173 0.21489635 3.6619618 -4.912589 4.211003 1.3056967 3.2641027 4.168689	Oleonitrile is a fatty nitrile obtained by formal condensation of oleic acid with ammonia. It has a role as a plant metabolite. It is a fatty nitrile and an olefinic compound. It derives from an oleic acid.
135476775	-2.1147325 5.070145 -3.6111522 -3.4196768 -0.96507406 -5.4130254 -4.512765 5.3747087 -1.1845297 3.3432899 4.407309 -9.820156 1.7354246 5.4539375 2.23669 -2.4585617 0.22296348 -0.12878747 -12.202578 2.9186783 -5.65224 -2.8736186 -5.8912134 -6.2422013 -3.7602396 -0.35040778 -1.0160204 5.9132943 -2.5651174 -6.844986 0.26357505 0.027818203 2.9363766 2.9940977 5.2600045 2.890165 0.9702407 3.5712745 3.1158903 0.46589363 -0.80146205 -0.67578006 -1.7531648 -2.6921394 -6.473613 0.6552119 2.8371696 -0.44002804 -0.39843914 2.8451512 5.529367 -1.5009477 2.631044 5.1392674 2.8309715 -2.144863 -1.1054523 -4.6941633 -3.0243974 -4.808695 -0.8044889 -3.8450549 4.000549 5.559403 -5.6252384 3.0746775 1.1846957 0.34042385 0.33291095 3.1964118 1.7247363 2.416073 -6.362944 -1.210388 -3.504025 0.73628557 -4.2137012 3.6834555 3.5651827 4.8260517 -3.3276243 -2.03009 1.1720932 6.5346165 0.40922982 -1.6264846 3.444756 0.24235068 5.095209 -3.1735017 -2.64065 -1.4254524 1.652862 0.083317 -1.0588137 2.2085323 1.27618 -1.8652129 -2.0614185 -0.39766216 0.07070106 0.09869046 -4.6946144 -1.5986096 1.5130771 -1.4471402 2.930696 -0.16300285 -1.0943861 4.637935 -2.4056027 -1.5251393 -5.9809103 -2.2536318 3.174292 -3.5600388 2.486115 3.1286805 5.9386797 7.4435186 3.1141076 -0.06144297 -5.4799705 0.89024585 3.0561275 -5.0410633 9.675408 6.870507 0.585526 3.7238152 7.1293964 -0.1485869 -8.174371 4.942527 9.079114 -0.04296691 -0.8297145 -1.4407744 12.164127 6.506235 -2.0220857 -0.51940894 1.7258954 7.085217 9.072085 -9.636883 -3.901114 6.1458583 -8.637939 1.8652477 3.306553 -0.6088194 -11.271036 2.2475545 0.36593857 -0.49036703 7.5097895 5.89056 5.8829074 -4.9022064 -3.874858 0.8216293 -5.6917996 -4.5855007 1.7990459 -8.112719 9.284926 4.3845716 -2.2199168 0.07412407 -0.8376758 1.1999615 4.672891 -1.4231522 1.3707082 -2.4845943 5.8311806 2.5315378 -2.9474301 -3.999888 4.5910373 -2.436419 -3.2212865 -2.3015573 8.044555 0.37643147 -4.9313145 1.847445 0.21297921 -0.52706885 10.052696 4.5815225 0.99189216 -3.6441789 -2.8617918 0.7052161 0.8101622 -2.0772815 0.99739563 -1.2937307 1.3530967 -4.677976 3.1571987 2.86188 -0.33465314 1.7353112 3.5192292 -4.8601556 5.738396 3.4123693 0.058390066 5.4913645 3.0991254 2.1799302 5.4096184 3.6543906 -0.021249011 3.431095 1.3100588 -0.1597457 0.73644644 -5.577068 -4.559502 0.07975711 -9.898685 1.0013415 -0.910591 -2.6852658 -0.24889998 -0.55753696 -1.4433534 5.458072 -2.3576758 -3.3898277 1.61317 0.9763105 2.0698419 -0.26357883 0.25986198 -2.426072 1.2401786 -4.666946 -3.401435 -0.6537491 0.9957095 -1.545226 2.0552917 -1.0658681 -4.305897 1.5042675 5.6221275 3.2202358 3.4157073 1.5517466 -2.8388975 1.1142316 2.7694821 -8.423439 -0.17902336 -2.7071874 -1.6380564 -4.827058 -3.8789861 1.6289213 -2.3891966 1.9255217 2.1998885 2.55846 2.650271 -0.13156478 -2.2061348 0.26174012 1.7265761 5.5283546 7.2296886 -2.9163854 2.021917 0.88862014 -0.42224795 -2.5188541 -5.0583463 -1.3402636 -2.5458045 0.7703798 5.4065275 -4.4741635 -0.07261968 0.15591572 3.1812377 -0.7016399 5.8313894 0.0013027387 4.694384 -3.7607114 -0.15702602 -4.7588964 0.6542746 2.3260038 1.8454593 1.4787825	Discadenine is a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position. It is a non-proteinogenic L-alpha-amino acid and a 6-isopentenylaminopurine. It derives from a butyric acid. It is a conjugate acid of a discadenine(1-). It is a tautomer of a discadenine zwitterion.
454202	0.0124236345 11.10766 -4.282464 -3.266167 -3.0910006 -7.4742036 -10.034886 4.880788 -1.9440999 3.83383 9.588306 -10.284885 -2.2270966 13.355995 3.3777452 -3.2907248 10.987136 3.8849998 -18.399351 5.553684 -6.9546146 -5.9201303 -3.6514752 -7.75359 -1.9317214 -0.20834623 -1.4633024 12.151648 -4.805819 -8.562735 -2.124977 -3.14232 4.566204 6.0177636 5.08467 3.9011939 0.21171144 6.6776986 -3.0105035 0.44176418 -3.1911194 3.898305 3.7049909 -7.802951 -4.26987 -0.53351825 7.3961315 -2.2992153 -1.0877541 2.4503314 10.5602255 -3.0420332 5.525766 6.75492 -2.6972184 -0.330122 -5.859748 -6.6379337 -8.864031 -2.5351288 2.005599 -1.8285335 -1.9351472 10.593052 -3.383422 1.6254002 -0.32033828 4.1689563 -0.70127386 2.4488866 -1.3642673 1.2361727 -6.8876424 0.5900155 0.010440264 -2.449715 -4.710639 13.510899 10.986524 12.427766 -0.6841309 -6.5193677 1.3740121 6.9549046 -2.9570076 -3.314315 3.7439828 -2.6729548 15.183606 -7.2871723 1.4792863 -4.812275 -0.29301837 0.57436585 -1.6880932 7.7696643 0.27704152 -1.0262764 -5.6890807 2.2515414 -1.6847218 -7.243055 -11.585949 -1.5434375 6.090488 2.4318237 3.4906123 -7.029836 -1.3562886 7.818378 -4.745906 -1.2608151 -5.6049457 -3.453011 14.549824 -6.914959 1.8888294 0.23812442 7.311019 11.97784 5.2689414 -0.07915781 -13.159122 -1.2693108 13.156072 -14.61016 11.748762 10.743692 0.45381406 8.88478 9.900696 -0.7987258 -15.372058 6.7569532 18.237896 4.758503 1.2869219 -4.684996 6.6793966 12.5584345 -5.3514714 -2.8267093 -0.8157917 9.008008 14.913427 -8.906787 -6.702061 7.7856913 -8.742591 0.94947565 10.194169 -3.1107442 -21.949987 2.641482 -3.5254028 0.25995642 9.628068 5.6847816 4.9532876 -10.359011 -6.6949124 -0.394182 -12.65367 -6.034465 5.8592143 -7.0469403 19.115496 7.5727224 -9.373122 -4.01439 -0.3117548 1.8373691 9.296671 -4.031273 2.5688415 -3.329236 7.604289 4.412053 -6.9109306 0.064281344 6.8793483 -0.6886172 -9.368648 -2.1563694 8.086605 -2.2054248 -9.430974 6.854169 0.3538379 1.4876423 10.833856 2.9590757 0.026800558 -3.71891 -5.7377324 -1.0679601 5.9651675 -1.3090401 -0.8731825 0.66499555 2.8587892 -10.338025 2.5015943 6.4183702 3.5966363 3.4081268 3.4401298 -5.542448 9.169627 5.1887774 -1.5732027 8.057851 0.7859324 -1.0760801 8.997642 2.0093453 -1.0718204 2.5653493 -1.2469912 -1.4537002 3.136444 -12.749572 -7.977608 -4.5896435 -15.599323 -2.0481615 6.111477 -5.9370866 1.7571028 -2.0496624 3.0373178 9.947811 3.0157955 -2.8879497 -3.9408154 -1.4215711 1.7316308 1.4061568 0.09890194 -5.120637 2.272827 -11.968559 -7.6985083 0.22046034 -0.37924635 -4.0226064 6.1783395 2.7834044 -6.5825977 3.5717626 7.715814 5.579956 6.180191 0.078973606 -5.51369 1.1241865 5.924012 -9.90363 0.91411626 -9.2680645 -2.1943076 -6.1150737 -10.60662 3.74641 -7.871928 -1.2554207 -3.1272461 -1.6315612 4.0776677 4.1196203 5.9723997 -5.2020154 0.9235122 14.572668 15.495184 -0.35702217 3.4493175 4.35321 -0.451401 -4.814152 -13.890686 -11.807577 -10.693109 7.552588 7.4075894 -5.515522 1.3307022 -1.57623 10.327656 2.5704255 4.43802 0.002465859 18.030031 -4.9881644 3.809052 -8.490095 3.5955768 0.27200258 4.099784 7.101122	KT 5720 is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of hexyl (3S)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2R,3S,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is an organic heterooctacyclic compound, a gamma-lactam, a tertiary alcohol, a carboxylic ester, a hemiaminal, a semisynthetic derivative and an indolocarbazole. It derives from a K-252a.
129626762	4.0891085 7.8842854 3.1036007 -5.5287123 4.850958 -7.3418865 -3.2422328 5.3307343 -3.54745 3.858314 9.818627 -7.4640408 2.201671 1.7210896 -0.6758708 -5.991772 -0.6115478 3.9700944 -14.118424 1.8428115 -5.941637 -6.726918 -0.80924255 -8.467542 -6.4170275 5.312475 -1.1029732 10.474484 -6.4407268 -9.842828 -0.5455835 -6.284583 -3.208946 5.886903 8.647529 6.4597573 -2.8117836 15.219337 -0.22671911 6.021695 -4.9495864 -4.6108875 -3.005185 -6.2097645 -12.209891 1.4509392 2.3255136 1.3409967 -0.22948562 3.1914747 10.476598 0.7192863 7.2243924 3.0773551 8.232442 -6.8663216 1.9621038 -2.419251 -4.120014 -5.1685963 -0.35640904 -10.517553 4.323508 11.706148 2.6278143 2.99471 2.4101877 -3.2331796 7.2163687 -1.9692872 -0.5256759 2.448666 -8.258869 5.961736 -1.365097 2.0187397 -8.07318 6.056212 2.0165286 5.2895436 -5.215272 -1.9212258 -1.5243142 5.315462 1.1721561 -0.614963 6.4318843 6.0096955 13.201997 -4.716641 -0.6056238 4.554903 6.1869183 -1.0441629 -3.039729 2.213873 7.79838 -1.0725651 7.277332 5.0943804 6.3604364 4.116163 -3.62796 -1.122721 -12.105624 2.1485207 1.6895639 -5.1946163 3.4194465 12.502507 -7.141008 0.18583503 -10.973418 -1.3994242 5.0566626 6.43884 -2.4654639 3.1855907 5.7014055 6.0100236 12.603936 0.5521846 -8.455034 -0.58222365 4.477354 -20.539782 13.35038 14.495033 2.394485 10.6381445 10.686784 -5.4408474 -7.2690434 6.6992154 9.255604 1.8136492 4.6462674 3.2646856 16.203693 3.6599798 -6.1242833 1.0533153 -1.5503199 4.245488 14.4962845 -15.314513 -1.0455312 13.225318 -9.15826 2.2677581 4.9406 1.7418647 -12.439366 1.2904673 -4.6681576 5.1237116 6.334214 12.748905 17.430618 -3.08477 -11.354729 4.7583213 -8.318842 -8.068022 8.995057 -3.150303 8.322125 10.245888 -7.952754 8.138105 9.6544695 13.128925 0.3006054 2.9313836 -2.5157902 -1.3415699 19.060667 6.530636 -8.372558 -12.252051 1.9647228 2.2768393 -6.7513433 -2.7586825 7.243615 3.676286 -4.6649237 3.450509 2.8293192 6.354521 6.056133 16.109259 0.004619777 -1.8821236 -0.49908337 -1.2312155 2.7932749 6.727062 1.6437099 1.8362437 -8.993323 -2.4208393 3.6032119 5.0063076 4.3164177 -1.4986911 1.1093018 0.3935668 2.5500355 5.369345 -5.423704 -2.4050035 2.1612859 -6.74089 -2.5805168 2.550395 -4.6786623 0.86421967 12.557153 -1.4473907 -3.5196168 6.023968 -6.781477 4.372951 -16.39339 -1.2673825 -5.864087 1.023617 -3.438893 3.67253 5.050883 5.5531745 -5.258183 -8.4507675 4.2585125 1.8337604 13.337972 -1.6401666 -6.998956 -0.75703055 0.45077488 0.8049105 4.2400246 -4.563462 5.2762165 0.3408707 1.3801084 -0.20649128 -1.6682198 5.5415716 4.15876 3.030908 0.8031343 -0.87583834 1.8039827 -1.0477409 5.349776 -7.0513425 -4.8212323 -4.7527585 5.176155 -5.9201374 -0.40242222 -6.7724094 10.940748 -0.047995657 0.21594927 -4.837657 7.2051363 -4.309696 -4.3831925 -1.3689266 6.509907 1.7911265 6.711821 11.420545 -2.8986244 -7.5352507 5.911139 -2.7805479 -1.3313192 -2.792408 -5.241149 -0.36362794 8.808505 2.782062 4.690182 -5.161381 4.8502254 1.6485492 11.47022 4.1247416 8.418232 -4.5196624 6.97087 -9.589007 -1.8466316 4.001067 4.6868515 7.084713	1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 13:0 in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a heptanoic acid and a hexanoic acid.
134160281	-4.938184 8.452601 3.8814921 -2.7604544 2.73895 -24.81426 2.032371 0.65624774 13.1630335 6.7267227 0.46886098 -6.938588 -12.482197 5.490402 5.1457424 -3.3489277 6.48466 -10.879658 -31.49269 13.583667 -8.847655 -21.41217 -14.933627 -9.203883 -10.836386 4.2182083 3.3035283 9.893379 0.75982046 -9.835204 4.0652304 -3.8801334 3.3800232 12.493448 22.033379 2.1596124 -8.235349 16.883963 2.274162 1.9334555 -12.845044 3.8073945 -2.573982 0.8444072 -6.7964263 -1.4507248 -2.1693254 9.95698 -0.8808522 28.579048 10.056278 -3.6719263 14.145384 2.991595 20.485985 -1.6046152 -3.4473352 12.550995 -4.0578303 -4.637546 4.6218004 -10.127536 4.013896 9.057016 -7.59962 1.4113967 6.6755767 4.37534 0.002787714 -8.350797 0.9168615 5.7996283 -17.302921 6.3676715 -1.9922343 -8.304775 -23.358725 14.993419 0.33962223 4.9017467 -17.094145 -9.413418 -7.4213305 6.34861 8.813484 -4.655136 11.170447 3.925638 14.784211 -5.1719303 -2.9462564 2.587428 0.23014483 6.0155196 -4.3434577 -5.8999643 10.892322 2.414282 2.214236 -2.1267302 14.401884 -0.010920733 -17.54612 -1.2064365 9.273057 5.4718676 -2.2147832 -0.092790335 2.5269644 10.897357 -12.073948 8.369767 0.84876895 -1.8590977 19.230991 -12.962884 -4.2437344 8.480133 13.324289 12.349334 13.285295 5.820219 -15.554979 -4.462667 9.748738 -28.304113 24.333876 12.540275 -15.353063 12.675596 3.6945767 3.85271 -18.238775 24.356043 27.397503 4.8732004 5.7784038 -3.657365 25.228474 17.986086 -11.468083 -0.506335 3.4568663 7.660225 29.764793 -14.866956 -11.2766695 25.410307 -19.517237 2.766208 11.260714 6.0239906 -12.5458355 6.956121 -1.6287895 7.368765 25.44646 15.201551 28.987452 -6.3756237 -26.39354 1.0028541 -13.791034 -2.8092275 9.759005 -3.5001733 35.577927 13.173491 -16.169542 2.0624292 11.887598 16.506027 10.168462 -2.4637384 -4.421726 -1.7994915 21.363506 18.976408 -8.690418 -8.347971 -12.409527 2.7126658 -13.430681 0.24890411 3.665651 -2.5726538 1.7735105 -8.906749 6.033955 1.5167516 10.74765 9.708731 3.127546 7.480897 0.6318002 8.463749 2.190339 3.453505 4.9471765 3.3909147 -2.4893308 -3.5075755 8.09526 19.000086 6.115103 -3.1648011 -2.5438876 1.6080172 -1.565916 9.416277 0.68186617 -4.552102 -7.6455903 -7.7365055 -6.1092405 11.660062 -4.7870135 -0.6201812 6.791167 -6.4549284 -2.6328301 2.0314112 -2.9915223 12.889131 -10.417102 -11.240184 -13.891039 4.8530416 3.093028 9.002474 -1.4698184 3.8508039 0.21293662 -0.30550164 -2.4079516 3.4638958 15.32464 -0.9364766 -18.568396 -7.674711 -2.5247605 -0.6212293 0.8812442 -4.7829776 11.591563 2.888791 3.509341 -9.299019 -3.9980605 -1.395138 6.4943423 4.031748 -6.951474 8.445867 6.874709 8.979883 2.2253497 -21.08591 -7.984289 3.653779 -7.5411773 -9.344921 2.0016606 -4.07765 5.4002767 -5.2211637 9.015631 7.0067396 15.287489 -4.521047 -0.85163194 -0.35077217 3.6806223 2.010033 19.268192 18.758114 -4.245414 -10.022445 10.541432 8.29948 -2.1217928 -4.2299833 3.3241596 0.10750354 14.811788 -11.512444 -6.316121 -3.7908711 16.478535 4.566607 10.068008 -8.266831 23.326342 -3.302132 6.4775276 -22.317663 -2.9782696 -4.281344 11.091423 6.647621	Alpha-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->4)-beta-D-GalpNAcO[CH2]5NH2 is a linear trisaccharide derivative consisting of N-acetyl-alpha-D-glucosamine, alpha-L-rhamnose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2) and (1->4) with the N-acetylgalactosamine residue linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.
6941547	-1.1516433 3.1105454 -0.72110677 -3.099807 -1.1241579 -4.6606517 -4.3241634 0.5010677 -0.7818493 -0.45584682 5.1096387 -4.4272385 1.0477146 4.429729 0.35840172 -0.8298528 -0.36276937 -0.86661303 -7.3740416 3.4105575 -4.4592557 -2.6945372 -0.004836321 -4.2476854 -1.2338296 0.18098795 -0.20016758 5.321506 -0.5413838 -3.4432402 -0.19794282 -2.9197667 2.226383 3.8921402 1.0377569 3.7011805 1.2874 1.6389678 -0.24460115 1.3062265 -1.6296175 0.74059856 0.48358342 -4.2970543 -1.413038 -2.479549 4.0779476 -2.9116247 -0.106426656 2.9207094 5.0481973 -0.054157868 2.3710713 2.2989602 1.460938 0.20818776 -0.7796507 -2.1614132 -3.2181559 0.10869787 -1.6578978 -0.069027424 -0.09875795 2.1042356 -1.6618801 1.2641032 1.7501962 1.3336612 0.45463055 0.626699 1.2920132 3.6252828 -1.620744 -1.239408 -3.1109135 -0.3309167 -3.3055224 2.5854003 4.025869 4.955135 0.6203059 -2.435577 -0.18387231 -0.4977055 -0.44879943 -1.9492335 -0.8654184 1.6746655 4.7111287 -0.37033838 -2.6023674 -3.2094781 -0.2238906 1.7252567 -0.13883868 2.9061375 0.7346387 1.2099625 -3.8203578 0.49460703 0.6590551 -3.0923388 -3.6013863 -1.6566471 0.097208686 0.048605487 -0.3578856 -3.1835716 0.47293177 1.6659882 -1.6095437 -3.8737812 -2.5517924 -1.5234456 3.099246 -1.458299 2.7476807 1.2551311 -0.016311139 2.0780714 2.5929115 -2.2042432 -2.7862637 -2.1166978 2.883909 -4.3890433 4.948208 3.7064736 -0.393727 0.33304563 3.6156716 -0.55000305 -6.151511 2.4698455 4.0863132 2.7294283 -0.18096651 -1.5895114 3.9333289 2.517199 -1.1621045 -0.8147699 -1.345057 1.4662364 6.209409 -6.481624 -1.1123931 2.2960038 -2.5833774 0.31515253 2.4319 -1.4220397 -6.73861 0.63259435 1.4358951 0.030741762 3.4433208 0.12420499 -0.043613415 -3.2343795 -1.855325 -0.2762608 -2.8761418 -2.7228637 2.158037 -3.6908374 6.268037 3.6670113 -3.0111978 -0.3347937 -0.35572207 0.9211922 3.44552 -0.97330725 1.9327184 -3.5126655 3.9853265 1.3900043 -2.6418588 -2.051709 4.2837048 0.8556855 -3.089652 -0.17954434 2.4296732 0.13493955 -4.732298 2.6358914 -0.28560114 1.5498365 4.8433485 1.3845527 0.1457653 -1.8941488 -2.8496952 -1.5024343 1.0982155 -1.4361596 -0.5629863 -1.5945934 -0.19988173 -2.991254 2.0308335 2.5552828 0.23503804 0.64944565 -0.019631177 -0.9820804 3.3000128 1.8831344 -2.2827716 1.9924428 -0.013455516 1.3516562 2.6758893 0.92206705 -2.6308956 2.1392744 0.32160228 -0.24569935 2.0866368 -4.484392 -4.9663315 -0.31476298 -4.4067817 -0.50366676 3.3429384 -2.472444 -0.15138789 -0.98010516 2.3229427 6.856636 -0.0862709 -1.9126192 -0.26991475 -0.50503016 0.2919619 0.60878897 -0.6130328 1.5147556 1.0095872 -1.5904269 -0.62357026 0.32288587 -0.1621652 -1.808895 1.965413 1.0753539 -3.4580564 0.7432864 0.59281784 3.511799 2.4395897 -0.45660245 -3.5763624 -0.61902577 1.5124123 -1.3381187 1.5209044 -2.1539295 0.15361127 -0.0049064793 -1.4130263 2.3872626 -3.2748716 0.26803496 -0.88626647 0.4699464 0.27220416 1.0393927 1.6273818 -2.3184724 1.416787 4.7191 6.7217336 -3.2181702 3.222398 3.2634385 -0.66380966 -0.5433405 -4.9704733 -3.8187099 -3.9087684 3.874885 2.6063685 -0.15540789 1.5901004 -0.8600209 2.2924283 -0.8035528 3.0012124 2.097668 3.595237 -5.20464 0.88015807 -2.440198 -1.3895665 1.4285045 0.9466027 1.7504928	(S)-2-(4-chloro-2-methylphenoxy)propanoate is a monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-mecoprop. It is an enantiomer of a (R)-2-(4-chloro-2-methylphenoxy)propanoate.
22035237	-2.7712727 4.9065795 -3.4176888 -3.28528 1.08042 -8.043684 -5.772544 3.2013237 -1.6973436 2.2295735 8.199402 -8.656076 3.419038 12.707927 7.826934 -0.25230348 5.0588408 1.9272648 -12.113253 4.7197313 -3.4913259 -6.237191 -0.06421682 -6.0706067 2.0378003 -1.1501452 -0.55624557 9.610981 -2.8990145 -3.3788679 -0.7076733 -2.5418985 4.444479 4.2156806 1.0437114 5.0799875 1.9256297 2.0217867 1.1282237 -1.8234664 -1.897321 1.0311358 2.2382905 -6.8284483 0.57593167 -2.7790885 8.305424 -3.9213333 1.3340987 6.1581964 6.615338 0.57273084 3.279289 4.025512 -2.855142 1.4938316 -8.045439 -4.0160136 -1.6552428 -1.1065868 -2.640147 -1.9273161 -2.964567 0.87970495 0.04012157 -0.008749217 1.292702 2.0678387 -2.9026787 3.6636546 4.6388693 -1.2206769 -0.4012948 1.0583274 -2.0017114 -4.780141 -7.115122 10.714798 9.492425 7.917478 3.1492186 -4.448509 1.5820721 0.17453215 -0.11299945 -2.0874913 -0.023939826 -4.0114884 10.770594 -4.631995 -1.7326385 -7.178737 0.572989 -0.8020646 0.6767267 2.211705 2.1331687 0.6558758 -7.452874 0.06426509 0.2718905 -7.8463497 -8.8853245 -2.3390365 5.749097 1.6801702 -0.76321554 -4.087749 3.1187787 -1.8375609 -5.3016167 -2.586704 -3.01303 -2.766929 7.405692 -3.119064 1.2213296 -2.4228244 2.3361685 7.7043343 3.867059 -0.525191 -6.0520763 -2.4012306 9.101421 -7.897847 4.827569 6.021184 -3.6356528 2.2692752 2.67547 0.5299867 -8.314962 -3.160331 10.039432 6.6385765 -2.2272243 -4.981984 3.9290118 7.358721 -2.445974 -0.38572708 -0.8683386 4.5577664 9.629779 -7.009479 -2.9192839 0.7995165 -6.7682962 0.08408987 9.248167 -5.1347117 -16.240112 3.486219 -3.6902122 2.0023708 5.2111006 1.020486 -1.7601941 -7.5644193 -0.51180166 1.7868938 -1.312013 -3.5898895 8.515034 -1.8477578 11.642667 4.13843 -2.4354193 -5.7275043 -1.4424682 1.8323793 7.247359 -2.5546725 1.9167037 -1.673846 4.11634 -0.75288135 -3.6974378 5.2943726 4.4492416 -2.8380897 -10.98559 -5.7524514 2.724698 -2.660401 -8.471897 3.2279472 -0.99968904 1.2668953 7.1174855 -0.16047597 1.2908014 0.16670701 -7.0014334 0.06769933 6.1436596 -2.9783614 -0.8917476 -1.7188979 1.6770368 -10.575807 2.0735729 2.6713119 -0.45688906 0.28538495 -0.9081133 -4.808416 7.374865 1.2757697 -0.9512378 8.408277 2.336134 -1.7426718 4.127385 -0.17900194 -1.5754802 3.2999156 -0.18221344 -4.2849784 3.2123153 -8.506789 -5.820259 -1.1039951 -7.024058 -1.5578115 6.938469 -3.8334248 2.2425327 -5.6533923 4.6997166 9.386974 5.496197 -3.3908687 -3.6592422 -0.6548667 -3.1651716 0.6240987 -0.67342085 -4.462662 -0.6539925 -6.6325464 -6.0796947 0.34622112 1.3193734 -2.3005347 2.9942634 -0.5170728 -3.0715523 2.2329466 2.8722756 8.202322 2.1760302 1.955049 -3.3731983 -1.0949802 3.8340116 -5.105996 -0.36093366 -6.600581 -0.001226332 -6.267867 -6.52252 3.2273102 -9.015259 -0.12835228 1.4695611 1.4326903 1.1785533 5.399885 3.3909934 -2.4774954 -0.34705773 11.911317 7.3231277 -2.8028274 5.059262 8.05871 2.9700723 -1.5284073 -10.841159 -6.9466577 -4.501941 7.788115 6.1688776 -5.457388 1.977437 -0.043964088 7.459196 2.341679 -0.4708912 2.3485925 6.392319 -0.8594359 3.326418 -4.1339974 5.413949 -2.2857187 1.8938737 4.160088	(Z)-3-(3,4-dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)-2(3H)-furanone is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a member of catechols and a butenolide.
6276	0.6198872 1.2450339 1.252078 -1.5028825 0.6184453 -0.3787582 -0.99375576 0.77352166 -1.8574615 1.544318 1.8356574 -2.522922 -0.17720178 -0.010252209 -0.32621777 -1.1933757 -0.0020286143 0.2952202 -2.3324375 0.12838274 -1.5908054 -1.2524642 0.014942944 -2.8122187 -0.43432343 1.1243366 -0.025242724 1.8054256 -1.2635484 -1.9405442 0.43934113 -1.2867687 -0.6880059 1.4729786 2.0538874 1.2416348 -1.255644 3.1342425 -0.5049281 1.3759947 -0.8895835 -1.9836358 0.2543859 -0.5814632 -1.9488739 0.5771641 -0.04399284 0.9437109 0.7743909 2.116173 0.9244154 0.6553956 1.1519195 1.0745217 0.2409654 -1.3702277 0.93274903 -0.51172566 -0.14114635 -1.1518035 -0.7576211 -2.3664057 1.0268579 2.9646425 1.4569423 -0.037177093 -0.18821006 -0.91534024 0.23403281 -0.5035124 -0.22506271 -0.74067974 -1.2535671 0.9061589 -0.4233165 -0.16562174 0.103358716 2.2838528 0.0786891 -0.47637793 -1.0117043 -0.2975933 -0.10209943 1.5139586 0.49154493 0.20582233 0.96470743 0.38630393 3.125224 -1.3017107 0.51439595 1.3212241 1.0117387 -0.6033863 0.36048162 0.11054832 0.3120596 0.46689987 1.4624963 1.3591495 0.9819852 1.0773039 -1.412799 0.210724 -1.7058469 1.5341663 0.8012379 1.1199285 0.4941902 1.9465556 -1.4900525 0.71926874 -1.6817414 -1.3001518 0.59554034 -0.5064469 -0.414513 1.3085824 1.1553729 2.1431491 2.6204133 1.165237 -1.7733257 -0.10797508 0.48909146 -2.7136514 1.849898 1.9645234 0.06907305 1.5827496 2.4703865 -1.3197662 -1.7894231 1.5229282 1.884336 0.27313703 1.1167623 0.6810692 3.7051046 0.8320159 -2.242983 0.63122296 -0.18430024 0.9481286 2.6022894 -3.0146782 -1.6428722 2.5875287 -1.7902057 1.345916 0.83530945 0.0019900203 -1.8732486 0.99684703 -1.1554385 0.76272583 1.7342716 2.3540843 3.70402 -0.3810286 -2.6125312 0.09394057 -1.7457578 -1.7601708 1.9199959 0.23922355 2.0767043 1.931457 -1.387577 1.845463 1.5406336 2.722117 -0.04125448 0.41388017 -1.0039183 0.0735264 3.1032443 1.9463124 -2.5106215 -3.00344 -0.35820702 0.14726739 -1.3471975 0.566718 1.6055274 0.5332975 0.16480336 0.21095964 0.78917706 1.2665675 0.37591755 3.0275655 -0.64313406 0.8747681 0.1980134 0.76211447 0.5160259 1.298753 0.97916275 0.66142917 -0.84367347 -0.5382204 0.9952775 1.8645856 0.26074648 -1.0793903 -0.1925978 -0.1593012 -0.23575233 0.74119776 -1.013393 -0.16484047 0.9957534 -2.1514478 -0.026981324 -0.11326866 -1.5892284 -0.3589713 1.6011567 -1.238972 -1.1184629 1.1392229 -1.1996775 1.8141266 -3.7130706 0.16065316 -1.3169165 0.31414425 -0.89782214 0.48358727 0.17918383 0.17508854 -0.79460007 -0.8853542 -0.020510405 0.14699042 2.349145 0.18402208 -1.2255114 0.21625032 -0.26425958 -0.6844335 1.0401721 -0.301578 1.3493577 0.8284127 0.9132756 -0.41490272 -1.1096812 1.2930263 1.608572 -0.13679193 -0.16473645 0.45295948 1.1166875 -1.2960513 1.3176929 -1.5482417 -1.960427 -1.1516546 0.31588995 -1.3346906 -0.8956952 -1.0332227 1.7067761 0.32663006 1.0397162 -1.3775641 2.1615834 -0.27460602 -0.6155035 -1.1816831 0.42341435 0.35456628 0.9989996 2.3490024 -0.48394263 -0.88110495 1.8223065 -0.6508968 -1.3105644 -0.31317368 -0.5759893 -0.4409397 2.6322274 0.17867035 0.45701134 -0.6259453 1.7513447 1.6811453 1.7135687 0.7709932 2.032699 -0.57577044 0.9294836 -2.699025 0.5500611 0.14017098 0.8994674 1.5979685	Pentan-1-ol is an alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. It has a role as a plant metabolite. It is an alkyl alcohol, a primary alcohol and a pentanol.
53262299	0.95523065 11.917637 2.646072 -0.5416983 1.3314359 -23.005592 1.7363195 7.4915304 12.015436 4.6836085 6.2591934 -7.5107255 -7.0895476 8.441999 2.266395 -5.6947117 2.5281806 -3.3931282 -22.124111 12.072566 -12.915104 -15.429267 -14.068492 -6.5574384 -9.571955 2.2297816 0.96954256 8.282544 -2.2175872 -9.406823 -1.141487 -3.3892086 3.8416088 9.968519 17.426348 3.1122785 0.6386081 9.36832 0.56165236 0.07170269 -9.5751295 5.443784 -1.4316844 -3.6207848 -7.8252225 1.223358 3.809082 3.123142 -2.7096004 10.39126 16.338331 -4.46748 9.923495 5.837323 14.947438 -4.3853073 -3.9121964 0.26829723 -9.360424 -2.7506263 5.099146 -4.7292542 3.1923804 5.285172 -6.801936 3.0713356 5.4070554 4.374508 4.49188 -5.86534 3.4139001 6.5794463 -14.536122 3.0451682 -2.7591772 -4.6623154 -19.918653 9.426779 2.4001846 5.4203854 -8.5562725 -12.776279 -3.0911 2.7756443 1.4455502 -3.932366 11.638505 7.200691 8.515162 -4.046094 -2.455952 -0.33866477 1.524939 4.604627 -8.906157 -0.59963167 11.773235 -0.89718896 2.1086032 -3.8031018 8.141326 1.6835945 -15.34594 -2.0130541 6.1245313 -0.91889644 0.8843763 -4.8484745 2.604556 11.007698 -11.488824 -1.6643136 -1.6371047 -0.09704728 18.0561 -4.7716346 -0.7335255 -0.14910582 13.1407995 7.9931307 13.628442 -1.0511903 -18.327875 -4.47018 9.955689 -19.586788 21.998318 12.1914215 -5.274453 12.707965 5.0612392 4.7743063 -16.348684 16.005741 23.97196 3.9794118 11.190924 -1.1409318 18.757975 15.439525 -0.5568541 -4.316807 2.7490668 9.050051 24.724934 -8.892725 -2.3106296 21.12694 -12.579722 0.73318017 11.175514 4.807058 -18.551134 -1.9001409 1.2023513 5.0133777 18.526894 10.817196 16.220776 -6.9568453 -15.3149605 2.2049747 -15.963191 -3.5515654 6.7306814 -10.7773485 27.039415 8.177431 -16.589529 -0.9620985 8.496923 10.367588 10.055419 -4.798268 -1.4991834 -4.0650253 17.056889 10.755935 4.7916646 0.4622869 -5.554396 2.8489275 -10.12887 -2.0238986 2.9415417 -6.051309 -0.41696894 -5.261186 3.5656075 -2.8504708 11.318389 8.271551 4.297269 3.540432 -6.4344277 6.2012177 4.8822937 -2.4627552 -3.7587292 0.7872974 -7.099132 -7.165734 7.162237 15.768103 7.0977025 4.571006 2.2358654 -1.4593554 5.6311154 10.765792 2.215395 -1.9986229 -5.698217 1.8134592 -3.174601 6.6855936 -1.9638159 2.3386977 6.903278 -3.6230185 -3.5330598 -7.2007294 -5.519659 5.731819 -6.84285 -11.178052 -7.53626 -1.4896021 0.62843484 0.10986425 -1.3385602 7.4501514 0.7171461 1.54629 -1.8533471 -1.4389693 11.725561 -2.809034 -8.006146 -4.6945553 3.0850215 -4.49535 -5.359795 -5.363804 8.907075 -1.6909001 3.2790391 -3.510901 -3.0373888 -2.3627183 8.340218 5.2939463 -0.7271464 5.0743337 3.1807828 10.956262 0.7295773 -17.272774 -4.0493426 1.9899062 -3.4086125 -3.9704525 -0.0722997 -1.4902185 1.5769125 -4.383725 3.464211 4.6515484 8.4883795 -2.2410798 1.4530085 3.2469165 7.131371 -0.55412656 16.632782 10.584986 2.5811987 -9.999596 2.557455 6.2214475 1.740056 -7.4064827 -4.614906 0.46738175 9.838361 -11.212969 -4.260957 -6.688846 9.693266 1.1998602 7.954488 -5.6860847 16.823494 -6.793721 3.3327503 -13.991009 -6.952644 -1.7274013 7.449361 6.511174	UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucuronate(2-) is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups and protonation of the primary amino group of UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid.
86583413	5.632458 9.781519 4.7707596 -8.805429 1.9493108 -10.594075 -3.061861 8.952196 -4.030183 5.0531464 10.818459 -9.642384 0.6643178 -4.941363 -3.0819607 -5.990844 -3.8735795 6.4972186 -12.538038 0.6744267 -11.235393 -7.417029 -3.4106822 -15.156005 -5.5978875 8.694232 1.1015264 9.284133 -7.5424104 -8.713766 0.028611809 -8.323481 -3.0378077 7.878135 9.869965 6.8828855 -4.491037 16.728992 -2.246159 8.88666 -5.714429 -9.611609 -2.1706696 -5.16757 -12.10224 1.4796829 -0.8675829 4.155641 -2.7221563 7.0179906 13.733843 3.8598225 8.023892 7.2280397 8.719659 -8.729597 3.264473 -2.1852953 -3.287541 -4.0330024 -0.78465384 -12.991713 3.5258188 14.590577 4.847896 1.5836202 2.4484134 -3.7047443 6.9841948 -0.8732642 0.036280207 0.9359605 -8.064877 6.0877156 -4.6731515 1.2453136 -5.505652 6.3438463 1.3696764 5.11587 -8.416518 -4.7784657 -0.027988516 6.498732 2.5265925 -2.2364206 7.4965262 8.828468 13.706256 -4.7345653 1.600855 7.0081306 5.2391653 -1.6193419 -3.1734073 1.3044653 5.557229 -1.9930912 6.494802 7.444268 8.611022 6.330932 -7.229985 -2.6517575 -11.374421 2.2695684 2.2024345 -0.9761198 3.3033824 11.578377 -5.8927865 1.9887655 -10.440428 -0.24245462 5.89972 0.863258 -2.6703844 2.2637987 9.407992 8.849917 15.568664 2.9201016 -13.055899 -1.8972001 5.3863907 -18.147152 12.01477 15.842691 2.5426574 8.328493 14.139949 -6.1627235 -7.3997183 6.903252 10.66894 -1.467204 6.322563 3.0660968 18.58179 -0.12535179 -6.921415 -0.74576294 -0.33594388 8.192482 17.16187 -18.656834 -2.499943 16.19444 -9.936495 2.7526834 5.453194 2.9343207 -11.367688 0.66698384 -4.398445 5.3691735 10.353246 15.128675 17.87832 -1.2753127 -13.882397 3.3491993 -8.4732485 -10.158149 9.946019 -3.4931953 11.155681 9.72175 -10.392127 9.923845 6.817584 12.629388 -0.30415446 -1.7285601 -3.099477 -2.6242437 19.626493 7.54867 -10.427389 -17.160252 2.9796264 2.7680018 -7.5864005 1.5329455 7.828511 4.1724176 -1.9779317 1.8388942 7.021316 10.340838 4.54395 18.653801 -2.580089 -1.3273896 -4.2064366 1.5299084 1.9225688 7.6897693 3.290861 1.3376186 -12.527863 -1.9724263 5.1279507 7.567777 3.1688771 -6.454604 1.8599559 0.9173775 1.7413347 4.8552794 -4.748876 -3.0765586 3.9743822 -8.711718 -1.3314651 0.29844964 -8.747906 -1.3017044 14.084763 -2.9837189 -3.897574 6.8232546 -6.516178 6.1969337 -22.783009 -0.29941973 -6.272305 0.60761213 -8.508733 9.000055 0.05858566 6.443657 -7.4071064 -7.1155868 3.5879178 -0.78309774 15.915261 -0.8702131 -5.285873 0.87155914 2.5948179 -2.1731377 3.579834 -6.0536404 7.7537613 1.6781833 0.8572549 -0.9309798 -4.154317 9.24685 7.9490833 0.649531 -0.16948807 2.1904712 0.6457913 -2.1297529 6.866361 -13.598166 -5.3622084 -3.8078156 3.8970876 -6.982468 1.9690397 -6.5883894 8.989958 -0.81805885 1.0616692 -6.409312 11.359624 -5.814914 -5.494167 -1.4415269 4.249858 1.7030025 7.2315335 14.109348 -3.3019345 -9.335816 6.703423 -3.3036382 -3.127933 -3.7534432 -7.4632597 -3.2106562 13.318823 2.3280952 2.3286831 -1.9949405 7.995614 4.211226 14.269997 3.217645 9.514902 -3.9762669 5.362133 -9.81548 1.593133 0.22985235 7.6146913 8.021223	1-stearoyl-sn-glycero-3-phosphoserine(1-) is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-stearoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 18:0(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphoserine.
49852403	-3.663967 12.687556 3.820641 -1.2343298 2.9541054 -61.923126 0.9162384 11.104521 25.87166 15.065971 19.066154 -17.00852 -25.467157 16.775526 23.611334 -24.724989 -2.2256017 -17.315525 -60.901108 32.809967 -35.680027 -34.08586 -23.118225 -16.987364 -19.652002 -0.2555657 5.5162992 18.705109 -17.102627 -10.251465 -9.026925 -9.778314 0.46989304 32.731068 32.893738 6.5822845 -16.042051 30.106525 -1.671076 -6.0503674 -21.143187 9.439657 2.8240771 13.546856 -14.286339 -0.43791506 13.836903 -0.7895369 -16.530094 49.297394 22.89053 -0.06162718 34.614532 18.819487 25.59849 10.874453 -21.271402 19.516872 -19.703876 -9.096752 19.73976 -12.553977 -6.198752 4.5628176 -26.231256 2.6173716 16.582672 12.547996 8.701897 -14.549682 8.667941 -1.8456761 -18.832375 5.746786 -10.185842 -25.728512 -52.14286 34.72427 14.462647 24.037315 -14.319597 -25.683413 -17.028862 9.564992 8.410219 -9.255159 -1.6018081 18.153532 23.40415 -0.9073115 -1.8722168 0.5127808 -17.700212 14.398947 -10.824146 -5.733747 42.624115 -8.515957 -1.8389697 0.8912821 2.3672671 1.5721912 -39.24473 6.9417486 17.53454 6.690843 -9.272757 -19.688198 8.198482 10.521402 -45.69805 14.305631 12.112523 -7.2992477 35.878216 -7.9892535 -3.7758324 9.465486 17.728764 35.232273 37.661434 1.7832894 -33.55859 -29.332201 26.11732 -44.23834 48.57084 9.456504 -19.871868 20.78444 6.5822043 -2.6268334 -19.839584 40.752663 39.180923 9.038098 32.98582 -16.933056 29.271286 32.55923 -23.725788 -4.299967 3.635353 4.809588 62.979015 -10.438871 -19.565887 42.74551 -16.66417 -3.0208597 27.245363 -2.5148005 -2.5511854 -11.69709 3.6286845 16.9311 37.362194 10.574104 36.801247 -2.0110602 -39.465954 3.6319387 -29.324888 14.1094475 15.76638 -18.694172 58.171635 13.780189 -38.944458 -5.3063126 32.79497 26.635727 23.567377 -4.541453 -6.988763 5.025671 40.083534 41.422146 -1.6465018 -9.414348 -19.095407 31.172333 -26.468027 0.93756896 2.9915438 2.93754 5.5588036 -9.553134 14.272747 3.35745 22.678303 25.82007 16.819984 25.188383 -7.929314 -0.5624699 18.53753 3.295138 -2.6554234 -0.94641083 -13.783726 -28.224752 30.142855 46.670544 17.277142 8.748885 -4.4244385 7.482467 6.0418167 33.298103 -13.507173 -8.885811 -24.11364 -4.3515873 -3.2656312 13.488211 -2.273264 -12.701132 -2.1936285 -12.255734 -14.74316 -6.5118866 -15.503037 21.24917 -7.0308943 -34.13709 -13.522305 14.456819 13.893947 13.239149 -1.4935162 26.237177 6.6294427 8.936418 -0.26763722 4.0353217 31.453812 -3.6655042 -35.44358 -16.00481 1.0146166 -10.698777 -4.894491 -6.1888475 10.809738 8.479058 25.317059 -21.466505 -10.271145 -8.329402 3.8204176 14.544899 -4.255996 11.066877 -4.1743727 17.599354 1.7042136 -37.64384 -6.558541 4.622906 -5.0549493 -15.967168 14.750652 2.381446 3.4883938 -20.68575 7.1238766 23.81286 19.809875 9.493242 6.385586 -4.8980565 9.657813 25.726055 47.557728 20.643543 6.945932 -20.318323 25.936138 5.3971796 -9.97781 -13.883032 -7.6301317 14.234021 44.325657 -32.77769 4.41535 -12.513071 38.79879 9.743072 37.38386 -22.02057 45.521255 -8.890105 7.1968417 -33.692554 -15.02093 -8.662466 31.907406 11.4124365	Fondaparinux(10-) is the carbohydrate acid derivative anion formed by loss of 10 protons from the carboxy and sulfoamino groups of fondaparinux. It is a carbohydrate acid derivative anion, an organosulfate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a fondaparinux.
70697829	3.033062 14.775381 2.0373652 -3.448359 -3.5841274 -29.192629 -3.386493 -1.9619719 18.413174 13.322203 4.904409 -11.041001 -15.321107 23.439964 7.7166524 -1.1815894 18.822521 -11.387873 -43.490944 18.87751 -14.191842 -30.540054 -22.629158 -4.5801926 -23.000237 6.7988944 1.0885825 22.955149 1.9912108 -13.820639 5.075381 -1.1039369 1.2271783 16.88784 36.0494 -1.415073 -7.698468 18.140123 -5.839807 -2.4037485 -19.689434 6.121775 7.1750884 -2.888608 -5.3866277 -5.0442166 1.0988702 5.635887 -1.7496334 32.246178 12.626718 -10.89618 18.210146 -3.4689267 22.4531 9.071103 -7.414449 18.766396 -6.87024 0.11981946 10.601892 -15.84794 -2.431311 21.8695 -10.730708 -4.4436846 8.038341 12.076961 2.9051785 -15.806265 -6.872807 7.865092 -18.97813 6.8796062 7.5169744 -11.879226 -23.67488 24.846241 3.1743798 10.64315 -17.3186 -8.8316765 -4.9510365 12.063161 6.6891956 -10.265993 17.139057 -2.311188 22.601076 -11.619174 2.5806365 -1.5916948 -3.7878373 2.829404 -5.9630027 1.1714102 8.250557 5.7959876 -0.398699 -7.6643763 13.613267 -11.746038 -24.482203 -0.1375619 20.528532 12.532971 -7.0440807 -7.8323164 -6.2235465 14.434264 -17.83576 9.504961 11.024512 -3.7170668 27.699219 -17.260805 -4.80011 5.352174 18.744322 16.64453 15.3613615 8.210891 -19.593962 -7.3119307 15.0924835 -39.3621 31.353132 13.966162 -22.155563 18.628815 2.8181741 4.745789 -25.343798 22.930353 37.36259 8.543891 12.817129 0.59670556 25.934837 24.930943 -16.0579 0.2607009 3.8093703 7.813594 25.393251 -12.193068 -17.1397 25.834688 -22.73921 2.8719368 8.313642 4.557361 -19.309559 7.0782833 3.0686076 4.8749 29.726822 16.44357 29.700136 -11.156854 -29.790503 4.657624 -16.55027 -5.601729 -4.302473 -3.7208927 45.43892 13.796331 -20.130978 -2.8951042 11.726485 20.246815 7.6280704 -1.4621792 -8.598502 -2.4046059 14.9716 22.321497 -6.740571 -0.34724897 -17.535421 7.391277 -21.32656 0.14015332 7.517848 -5.2946634 1.3858542 -8.725795 7.0102882 1.1632833 14.672665 15.163272 5.7028418 2.0205612 6.7335014 9.594377 8.610643 1.2404075 6.000294 7.1138835 5.5987387 0.791726 13.672459 25.859545 13.01015 4.1980324 -0.71389925 0.024151184 1.6349123 14.936243 3.287111 -6.449916 -16.336079 -14.774982 -6.650748 12.539185 1.7405589 -1.6706412 4.940672 -7.0656037 0.9259312 -10.2376 -3.3248274 12.872963 -7.2342744 -19.192863 -17.74068 3.4175007 7.6123667 9.992129 1.9781048 1.3368193 9.648668 1.7319702 -2.2128317 3.4945467 19.793152 0.7795876 -19.510403 -16.956274 -10.044168 -4.602144 -7.496359 0.020874932 8.02396 1.7643055 0.8694838 -4.561226 -3.8492768 -11.052583 8.192152 4.755014 -10.600495 11.862568 9.938464 17.70216 6.0737534 -22.940472 -6.944334 9.52875 -17.804434 -3.3124819 -1.8279856 -0.8240878 -1.6218759 -9.215439 9.895766 0.6957046 16.945278 -3.4695287 -0.28216434 -3.1206965 -3.4929583 5.959216 28.519802 16.734894 -2.2837832 -8.29209 5.0035906 1.6563 -9.242354 -10.423158 2.1653066 4.5291204 12.183585 -18.495985 -22.525114 -8.600557 26.740204 9.933978 5.4180994 -10.196367 36.21182 -2.921479 -0.17406303 -29.180555 0.1605557 -8.731105 11.229813 9.273857	Torvoside H is a steroid saponin that is (5alpha,6alpha,22R,25S)-6,22,26-trihydroxyfurostan-3-one in which the hydroxy group at position 6 has been converted into the beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnoside derivative, while that at position 26 has been converted to its beta-D-glucoside. Torvoside H is a natural product found in the fruit of Solanum torvum which shows antiviral activity against herpes simplex virus type 1. It has a role as a metabolite and an antiviral agent. It is a steroid saponin, a disaccharide derivative, a cyclic hemiketal, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid.
122164861	2.0595622 15.74201 -0.36714196 -22.535013 -8.374807 -25.429317 -5.465516 13.840272 2.0466268 23.876707 18.767668 -16.87886 7.7552595 12.990584 13.572162 -21.60164 14.947509 -4.1941214 -50.1711 -4.6027317 -5.996361 -27.269962 -21.504797 -27.525265 -19.404291 -0.09351607 9.384318 45.956272 -12.812313 -22.278004 -3.1344903 -3.0771382 8.4797535 13.752616 39.60373 12.431572 -4.3271093 22.331148 2.1040764 0.57597053 2.7974744 -5.1135693 -2.222965 -19.160936 -24.902996 10.1163 0.8386808 10.132047 -5.275551 26.967743 28.080116 -12.647399 31.077559 23.737514 29.019907 -9.9479 -11.078463 -0.024973817 -8.8998165 -19.901253 17.690063 -22.716095 4.287578 31.919363 -14.740029 10.0845375 12.169944 -6.66594 21.720161 -7.8851137 13.547453 15.58001 -39.22026 10.1967745 -8.32091 -2.4817219 -32.941345 15.722401 9.961726 -10.006123 -23.752474 -7.27049 -12.768489 11.832248 8.5589905 -1.551604 14.110293 -1.405333 25.005123 -8.973853 -4.3737 9.894153 24.031647 6.003355 -5.000667 -4.282458 25.200493 2.11481 12.053234 -6.1210012 18.609161 0.3204346 -30.518354 -11.697537 -7.1468396 13.618958 -3.1278589 -5.0404596 17.740604 18.947996 -18.369707 10.409451 -25.409372 -5.1009135 7.093047 -15.7239685 -15.858015 11.293229 24.18584 36.29303 33.479477 6.121389 7.617488 8.309583 11.112575 -56.88264 37.9809 31.999598 -13.624077 31.404745 16.157515 -1.5883412 -34.95234 29.76728 41.733055 -2.3830905 5.0221105 5.8050356 60.53757 34.45199 -23.611172 -0.36028284 -1.3266957 22.455658 35.98117 -65.50477 -11.672937 26.593426 -46.97025 7.0612655 -5.0505853 3.7048032 -48.15412 18.076216 10.924132 0.52337164 31.407583 41.732533 57.760113 -19.548264 -51.796597 11.8547535 -17.283125 -24.002401 14.191421 -6.6261687 28.287867 32.299274 -30.34785 7.172702 19.232796 37.28698 4.1247616 6.5271177 -18.67937 -9.703888 43.99071 33.513733 -13.845727 -17.707195 -8.873531 4.084154 -27.617851 -2.5686355 22.182665 4.896708 -8.550328 -4.9681883 4.2899547 5.1901135 7.4795284 39.739742 13.439628 -4.5713134 1.3080657 10.02906 20.250362 2.306345 5.1297092 13.823875 -5.9846244 -1.4056214 18.325209 26.938505 3.1059444 -5.7155795 4.7975616 -8.528167 9.210408 11.259712 -15.020298 6.162628 -5.8304744 -26.004091 4.6555266 -0.045393065 5.0255527 -2.1034956 28.742493 -9.212128 -3.917647 22.966969 -19.68008 19.718512 -35.92849 5.823965 -17.919703 8.761816 1.8095535 11.587816 2.4725037 9.785576 -9.744972 -15.341974 7.9002833 4.5431385 21.736881 -16.586945 -23.263878 -25.805136 -5.088704 9.41913 0.56793034 -14.609623 4.0644054 11.412108 0.9801862 -5.5329385 -10.454316 20.43607 11.494095 0.5701549 -2.2280114 7.4868464 10.449651 0.7235651 13.661788 -29.285202 -13.790669 -4.628506 -9.163085 -32.046047 -7.92048 -2.1864786 6.406895 12.965999 15.678796 13.391937 21.078753 -10.2497 -12.0897255 -4.1555696 14.904761 6.7646723 15.838679 32.535526 -2.9436407 -6.9271083 17.79467 6.812922 -23.224886 20.322279 -17.057121 -5.766675 26.079683 -12.042794 -7.4743595 -10.033823 35.93431 21.327549 27.64293 4.89289 28.239693 3.8109338 4.3329434 -28.15139 0.8940401 10.492613 14.922763 10.671427	Alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
21604869	5.75711 19.095076 2.1539187 -1.9486358 6.006912 -25.72187 -7.343373 12.455295 12.681594 10.527466 7.7854347 -15.031329 -6.4525294 13.516787 6.9713 -6.2927012 4.712704 -3.4408426 -29.134733 12.310782 -13.042721 -14.811382 -20.676233 -6.6600685 -13.066264 3.4014757 -2.6990669 10.720896 -1.6748097 -13.39942 1.9950866 0.9217249 4.361946 8.310032 19.610275 -0.9708435 1.0908469 12.3706 3.2721148 -3.030812 -14.891242 5.919943 -0.2542537 -4.191709 -10.029722 0.21939358 4.437169 0.48479334 -3.0977175 8.461061 17.184938 -6.7771454 10.126887 5.4322 14.680194 -4.3865104 -4.302424 -3.183602 -10.630592 -7.1865873 5.652775 -8.249513 3.1614008 6.607108 -7.11315 1.176286 3.6444767 4.695749 0.7686598 -0.25890964 2.0060315 4.5672016 -14.550311 3.526359 -0.8475441 -0.8782252 -15.2801485 11.127738 3.0553014 6.8579693 -5.051628 -10.047768 -0.9689495 5.870657 0.20495984 -1.6040848 14.5192795 4.1997523 10.114878 -9.689454 -3.26038 -2.7110581 3.1938555 -0.40265694 -7.7191467 -1.9301353 10.317443 -1.9362308 -0.07274119 -3.0631754 7.468284 2.0618837 -16.164568 1.592498 7.3777523 -1.8033106 6.9964843 -3.7566059 2.8338218 12.5277815 -9.199613 0.6314346 -2.439867 -3.182527 21.705713 -4.2430925 0.28154102 0.0134702325 17.490898 9.670744 15.209026 -3.2617953 -23.393675 0.4040956 10.660012 -20.196724 26.500704 11.454579 -4.2832537 14.611111 6.5741873 5.3960896 -16.082603 16.617802 28.266663 4.9806886 10.413873 -0.72252446 18.453537 17.128412 2.108211 -4.042554 5.1453443 8.943276 23.887907 -9.935781 -5.0561624 24.145884 -19.216867 2.813237 15.854292 1.6828868 -22.05502 -1.7267156 -2.8145025 5.5804195 19.841928 15.45765 16.962784 -7.888458 -11.785192 -0.77666175 -18.13117 -5.2333975 6.8280463 -13.233938 32.316254 8.012224 -12.364817 -3.6917512 6.0525055 4.5749497 14.799826 -7.705965 1.674018 -2.8613844 11.649769 5.078159 6.8271556 3.4985735 -5.144259 1.7372812 -6.5668654 -8.373827 9.279806 -5.82073 -0.8713666 -6.309368 -0.0059059113 -5.6803684 16.239801 4.9812346 0.59958494 1.9667343 -8.192603 5.5669374 0.09578642 -6.246361 -2.6219215 0.04251063 -2.1776824 -10.234659 7.779452 16.34155 7.3629045 4.4405384 2.5420082 -6.7194753 9.920329 13.779553 3.28547 2.949771 -3.872388 6.3063025 -3.9335115 11.093655 1.3769871 6.1907883 7.484345 -6.5017877 -0.926841 -17.094244 -6.4122543 3.9699442 -8.775167 -12.357578 -6.653456 -7.4288774 5.0302186 -4.3882017 -0.59327376 9.021627 1.6822505 -1.7238076 -1.6783227 2.3311727 14.766114 -3.025292 -4.237005 -6.751287 1.1960287 -8.429579 -7.4520326 -1.9260887 8.023637 -2.6400023 2.8482976 -5.4966154 -1.6750958 -5.85471 8.798625 7.8530226 3.5803878 2.7866805 4.4825354 15.191118 -0.60301924 -20.617397 -6.768094 -4.0367026 -6.9290776 -5.782684 -1.2051365 0.80902 1.8367174 -5.73305 2.945598 5.436636 3.5169184 0.24841623 0.4702729 6.9612308 8.767181 -2.2326546 20.038708 6.215743 4.906268 -9.813942 0.07495505 5.785657 5.370369 -9.857663 -4.2599254 -1.2391955 7.7714148 -14.2279 -2.9778006 -9.348605 5.137679 -4.7530746 6.809146 -2.003988 14.627667 -5.112616 5.3306317 -13.3210335 -3.4850876 1.896471 2.3738887 7.924623	NADH(2-) is dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen donor and a cofactor. It is a conjugate base of a NADH.
1355	0.600627 4.0864005 -2.4234123 -1.661629 -0.16703632 -1.6176612 -6.894934 0.9151197 -3.2925167 -0.11377071 3.3976018 -3.0400918 -0.8408067 4.737546 -0.5808257 1.5937676 3.3557205 1.656492 -4.091835 3.295617 -4.4124794 1.7244124 -1.6187571 -4.8446684 -0.048661962 -0.6118686 -1.1629597 4.775729 -1.8140332 -0.4413529 -0.6240033 0.109960675 3.0779254 3.2456193 -0.1294678 1.7316436 2.2350442 -0.008365206 -0.14456597 -2.0837932 -3.064042 -0.82416403 2.1096148 -1.8117912 -0.7290816 -0.9816918 4.0082054 -4.7817717 -0.38956305 0.23556733 2.6404705 0.23543862 2.0852015 -0.21938244 -2.3066506 1.4632971 -2.330865 -1.3282411 -4.7166066 -0.0827089 1.6834697 0.72338265 -0.7164073 2.8243194 -0.14814858 1.1457595 -1.2542506 1.7196084 -0.36854118 0.646997 0.28216532 3.0851607 0.01751542 -1.9901336 0.2970413 -1.2806648 0.9721107 5.3167024 5.9077764 4.340542 0.2367709 -3.885601 0.7929067 1.6256337 0.95458585 -3.0575604 1.1794599 -0.38131857 7.781356 -2.994528 -0.66249174 -4.289775 -1.3641968 1.1661477 -2.2485526 3.8848166 -4.1609683 -0.50020605 -4.845353 1.3999063 -0.30460885 -4.0464783 -4.3777847 -2.0945194 3.1540203 0.8863 -0.5684851 -2.1768386 -0.825831 3.2552247 -0.74717873 -3.2549026 -1.0772393 -1.1196765 5.6311064 -3.8848436 0.26336902 0.9227853 1.2067217 2.681877 -0.41942793 -2.4955716 -4.2730856 -0.8359825 4.9264784 -4.088326 4.737856 3.1154683 1.7877679 2.2434225 2.1553319 -0.8837133 -7.8431444 4.3511457 5.6463943 2.2324615 0.9075805 -1.2725224 0.4699019 2.7338843 -0.69650984 -1.0109246 2.2117789 2.938203 3.8083916 -2.4419627 -3.0121887 3.9896696 -2.7659786 0.94272596 3.0289476 -2.1819963 -3.7256558 -0.7872385 -0.9819723 -1.0152471 2.71369 -0.20336673 0.5471252 -3.2855341 -0.49967197 -2.0460763 -7.3819823 -1.3224827 0.5046054 -4.116957 7.58 2.3263311 -1.2695086 -2.315295 -2.7914312 -2.0944912 4.3520103 -2.629673 3.1592357 -1.7615694 -0.06665458 0.28146762 -3.1254818 1.8085272 4.019232 1.279987 -2.4057906 -0.15953177 4.487346 -0.59896874 -2.5379174 2.0785875 -1.5796477 0.7493183 6.841383 -0.8763663 1.5455544 -2.204499 -4.5321803 -0.7779658 0.99246335 -2.014829 -0.83237684 -0.41836593 3.8130352 -4.2271104 1.6030371 0.51871544 1.3657196 3.1298885 0.9475025 -1.9792622 1.200473 2.9124346 0.26446146 3.250144 1.4438934 2.0663211 5.462732 -0.1484645 0.30223817 -2.3901126 -3.697701 0.07691005 5.162044 -6.5746813 -4.2132306 -4.624206 -3.2459972 -1.317683 2.5788462 -4.635978 0.56829363 -1.423847 -0.9800117 2.8684754 3.2390807 -0.84722704 -0.38045016 1.1666237 -0.96967614 1.8005427 0.905213 0.15179026 0.75247777 -6.0488744 -4.1253686 1.7709925 -4.1003423 -1.635376 3.4302008 1.7993649 -4.0987782 1.5646579 3.6182942 4.1197677 4.6561937 -1.3268167 -4.8120737 0.9512671 3.5504231 -3.3455045 0.960467 -4.852319 -3.3519943 0.40784895 -4.0395207 3.8458343 -6.498393 -2.4015949 -2.903972 -0.40534276 1.7291492 3.8203857 0.6608756 -1.2510275 -0.75061804 3.722993 6.8527045 -5.2810054 -0.5905552 1.5685365 -4.054431 -1.2869442 -6.5090065 -4.022004 -4.30514 3.383835 0.9769229 -1.8078732 1.1356907 -1.3191609 1.5743597 -1.6667967 -0.1157098 -0.76065445 4.890814 -2.8833306 1.8853796 -2.6062067 0.9306695 0.2103796 -0.99567115 1.4086009	1-(3-chlorophenyl)piperazine is a N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. It has a role as a drug metabolite, a serotonergic agonist, an environmental contaminant and a xenobiotic. It is a N-arylpiperazine and a member of monochlorobenzenes.
642376	-0.14060465 4.4568877 -1.1338233 -1.7158937 -0.0493207 -2.8400378 -4.557708 2.126648 -2.7112834 1.5096605 3.3872018 -3.1887865 1.5252651 4.240408 1.6609098 -2.348473 2.1400304 2.6889617 -5.6613083 1.0535463 -1.6288664 -1.5960133 -0.52738714 -3.6108298 -0.5149322 -0.14579919 -1.0030386 5.2522373 -0.9200624 -4.1858068 -0.28071842 -1.6280714 0.91725445 2.0090818 2.252998 3.3095148 0.8668226 1.716051 -0.055157393 -0.37143928 -0.48441362 -0.6071346 1.8790193 -3.268033 -1.6208386 -1.7887702 3.2694178 -1.6669475 0.36699697 0.75355786 4.174111 0.24565892 2.8148015 2.716401 -1.7723633 -0.9563622 -2.3436272 -3.4058158 -1.421817 -0.4560829 -0.7897318 -1.0214002 -1.4547203 2.807994 0.34139046 1.8003321 0.23277964 -0.09351732 -0.953839 1.8643091 0.78125894 -0.21787158 -0.9621716 0.24445558 -0.09819587 -0.93200696 -3.0671115 5.845824 4.8043556 4.395686 0.65112865 -1.0354757 2.340971 2.4322345 -1.2355525 -0.8888884 1.3309691 -2.877038 5.9685793 -2.802961 0.040391203 -2.0372548 0.49755394 -0.9126027 -0.44276965 0.7020818 0.24387778 0.20194218 -1.2784852 -0.042373896 -1.3012998 -2.3623447 -3.8369339 -1.0045943 1.4035863 2.293571 0.43543762 -1.6941952 1.1853759 0.91933894 -1.5755714 -1.9906611 -3.2957044 -2.4500167 2.5578156 -0.89573675 0.04466331 0.74716145 2.3567235 4.31827 2.709577 -0.028275486 -1.9557586 -0.4367319 5.432496 -5.971645 3.8239207 3.6561394 -0.16330065 2.0491211 3.7780266 -1.0832946 -5.0430164 1.1001778 5.37728 2.4215953 -0.6501488 -2.4427872 1.5023897 4.1696515 -1.6903543 0.13938504 -0.6486122 2.6713128 5.1000237 -4.3519783 -1.8520836 1.7075423 -4.29393 -0.15523106 4.6004043 -3.3804343 -9.060313 2.2041245 -0.4604634 -1.2724597 2.0759106 0.5931296 1.1611501 -4.5201187 -1.5046995 1.4072496 -2.7633123 -2.431669 3.5367832 -0.38788947 5.8723493 3.2677476 -2.5397658 -1.3341947 0.11100737 1.2171936 2.9861488 -0.4860884 0.5561607 -1.3418176 3.7884512 0.48566273 -2.7419312 0.94748235 2.4433475 -0.02863234 -4.6516185 -2.1417823 1.9046192 0.4256531 -4.9532046 2.574951 0.020584673 -0.17949332 2.4624193 1.2882189 -0.052988105 -0.7244005 -2.3755872 -1.6743392 3.399531 -0.7007582 0.5168713 1.1281719 0.8718883 -5.6157045 0.7233819 2.2088325 1.324881 0.7040134 -0.14721245 -3.6917322 3.4563196 -0.06364773 -0.81757 4.6185474 2.7203584 -1.3474203 2.5588865 -0.13822335 0.0560923 0.4650508 0.50583684 -1.8074424 0.87122357 -3.3490357 -3.0604095 -0.22521979 -5.446177 0.53396463 2.8859215 -3.0871282 1.4092325 -1.8151388 2.3561447 3.7494888 3.9182556 -1.9046025 -0.32431293 -0.711168 -0.21992877 -0.2988293 -0.6320758 -2.1915452 -1.5392897 -4.6737013 -3.385232 0.20958112 0.2743215 -1.5690371 2.7245798 -0.15126151 -3.3377619 1.5180098 2.698565 3.8504395 2.1462722 -0.6319333 -0.32316774 -1.3280938 3.797196 -1.9761853 -1.3195747 -4.884769 0.64000714 -2.8953867 -3.6974804 0.46853042 -2.4893363 -0.25180918 0.33461118 0.18243036 1.4279217 2.1901479 0.64251286 -2.168228 0.98614645 5.4576283 4.464968 -0.2412113 1.8152093 3.0907176 1.275171 -1.8820465 -6.506297 -3.224456 -2.8344753 4.963709 3.1532528 -0.66394496 0.75459737 -1.4875473 4.591158 1.6894964 0.61691076 2.2618847 4.3587837 -1.777612 2.9546168 -2.9726765 2.771881 0.6328683 0.026209222 3.5593443	(Z)-3-butylidenephthalide is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It derives from a 2-benzofuran-1(3H)-one.
46878578	3.690804 14.155403 1.3573476 0.31004772 3.3376796 -16.540846 1.5445637 11.077728 10.91663 2.361114 7.6039896 -8.837299 -4.263219 13.160674 2.0969026 -5.5211186 2.3153489 -0.2729387 -21.162535 9.414717 -12.461266 -11.828655 -12.702133 -3.999467 -11.28285 1.4726762 -1.7077711 7.4867525 -2.611957 -7.627516 -1.456695 -0.8028894 4.444504 6.6948214 14.647544 3.6964078 2.5427775 7.3068867 -0.7237861 -2.2083874 -6.5838423 2.7148979 -3.872969 -6.6850076 -8.387742 3.1425211 5.617742 0.9368625 -0.6653744 0.7595721 14.616041 -4.592094 6.9045615 6.5081863 11.391444 -5.887437 -1.7057033 -4.384845 -10.28652 -4.285856 2.522906 -2.8348386 4.5196824 5.135018 -3.69307 2.4527447 3.0493212 4.1690674 4.036231 -2.8316364 2.5616488 4.0745735 -11.856466 2.3808842 -0.8289028 -0.97667104 -12.625919 7.6409926 3.9124994 4.551253 -3.128665 -9.521282 0.08899054 1.6767895 -2.7120085 -0.2860277 11.889026 6.4298587 7.493781 -5.8207273 -3.4015384 -1.2790395 3.544915 -0.38491538 -7.4398975 1.99315 10.084045 -1.6006912 3.4179716 -0.27312493 5.5137167 3.835673 -12.346183 -1.2190717 3.1085458 -3.3557599 4.2433376 -1.6366827 3.6021428 10.963196 -9.77959 -3.6410675 -2.287733 -1.228472 13.966529 -0.005065039 -1.0400559 -4.0744495 10.766642 6.2933416 12.719987 -1.1199707 -21.389364 -1.7518996 7.63622 -14.380292 18.36008 9.081968 -0.3695904 12.243345 5.4357696 2.1435018 -13.247795 10.508533 20.778923 2.8507545 11.964929 -0.5012436 14.559574 13.029079 1.9017831 -4.506755 1.579899 9.284209 18.22161 -6.6091576 -1.2125102 18.366611 -11.666573 0.4776583 10.946337 4.546867 -21.870852 -2.7944794 -0.39306474 3.5524697 15.095904 10.859782 10.103264 -6.418312 -6.4960656 3.0405076 -17.337482 -3.5621636 5.5004163 -10.871131 20.284004 5.1702914 -10.760119 -3.0088422 5.224768 6.215862 9.21463 -7.7420454 -0.24069884 -4.16771 13.037101 4.8318367 8.607039 3.677952 -4.549535 1.1724892 -4.6971436 -3.5618565 5.1032233 -5.733959 0.9198339 -2.1114788 1.7097015 -5.7943025 9.850071 8.332417 2.7034404 -1.234402 -6.743555 4.5021214 3.1404161 -5.159907 -6.8015165 -0.89376247 -5.6751547 -7.794831 8.053914 12.209087 6.4007645 6.294027 0.502756 -3.5530808 8.376255 9.505471 3.6498168 1.0922753 -3.397743 5.130438 -2.0542214 4.6087327 1.00844 5.000451 6.815164 -1.7096196 -4.3485446 -10.9322815 -4.7140083 2.238791 -6.429883 -10.717447 -2.932644 -5.385431 2.1809423 -4.956464 -1.8810277 6.663455 0.7457813 0.5426856 -2.4631038 -2.8289557 10.778327 -3.4860318 -1.7109723 -3.5851853 3.4326723 -6.2223635 -4.6911726 -4.7766933 9.53336 -1.1820291 2.572436 -2.3279147 0.67896307 -1.6227467 6.9921217 4.3014097 2.9239824 2.2545645 1.2671807 7.9764376 -0.85041064 -13.1758585 -3.9857948 -0.58141065 -1.8206906 -3.772015 -2.008068 0.7825421 1.6669265 -3.1533275 2.007713 1.1573379 3.3188863 -2.4104855 2.3988602 5.582635 6.3162847 -4.5056973 13.635227 7.382135 3.7283275 -9.580265 1.1564596 2.9929903 4.1024804 -8.927664 -7.9042263 -0.08034903 7.8063354 -9.175208 -2.3428578 -6.264178 5.2444854 -1.996991 4.281125 -1.8722941 10.748002 -6.5670266 3.2830925 -6.4839644 -6.7487235 2.8109279 3.6319165 5.627953	XTP(3-) is trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It is a xanthosine 5'-phosphate and a ribonucleoside triphosphate oxoanion. It is a conjugate base of a XTP. It is a conjugate acid of a XTP(4-).
86583436	9.345808 21.348846 7.055941 -12.175084 8.221806 -25.946087 -5.2842307 19.893656 1.865474 14.867776 19.03998 -19.453703 -2.1176476 4.9427676 3.9886642 -13.547107 2.899541 2.0923195 -34.74306 10.849827 -25.266209 -20.481936 -18.207943 -24.29501 -17.823086 12.753645 4.810841 20.98713 -11.9583645 -18.11942 -0.6304536 -5.6192064 1.4216313 19.098791 22.084917 11.682094 0.51878345 27.06773 -2.5649846 10.094231 -15.476634 -6.6091323 -3.9572296 -9.160375 -23.503944 1.2714335 5.9797025 1.9806948 -4.272481 11.849922 25.885122 1.1876073 16.769634 13.563945 21.39028 -10.187496 5.1179748 -3.0063612 -8.652974 -13.486159 4.5128984 -19.369564 10.583835 20.559494 2.0121975 -0.5108649 7.172511 -0.21579945 6.66017 0.8886699 0.2597481 6.248413 -21.799479 11.352378 -3.8643217 2.775687 -17.999744 10.488437 6.7679815 6.537546 -13.242573 -12.146784 -0.63339007 11.017912 4.0432377 -3.3636928 15.907732 11.06701 23.256979 -11.191914 -2.5176535 3.8460152 9.163003 1.6369917 -6.819106 0.3297544 15.117908 -2.0463817 8.835424 8.706544 13.107663 12.192673 -13.719775 -2.4781668 -8.233252 0.51322275 1.2994528 -0.17094421 9.7777 27.2794 -21.37177 -1.2278106 -16.747807 -3.0427256 16.236292 -0.71872234 -3.4690082 2.3541076 17.79674 18.46952 26.289639 0.15961604 -29.702961 -1.0112904 12.861888 -30.777203 31.692936 22.342377 -1.5538621 23.146048 20.507055 -4.6641498 -19.391005 20.33233 27.730639 -0.42798597 10.614804 1.8332214 34.434105 12.994462 -5.550928 -5.6625776 4.2973027 20.00567 33.053226 -31.215635 -7.006845 31.950682 -26.371994 4.2475266 16.582937 1.3495224 -26.51461 3.6059744 -8.779468 6.764684 21.720867 26.734415 30.538229 -9.968339 -19.058329 4.105634 -23.534885 -15.84005 14.162317 -11.115084 29.924446 16.666948 -20.985704 3.8908858 9.333135 18.138796 9.382387 -6.96087 -0.37247807 -7.759765 31.5908 13.383689 -7.526737 -15.958895 2.938215 0.39600194 -10.237876 -1.9341881 16.267788 3.7289233 -4.37619 -2.121822 7.637384 6.240409 15.373245 21.286638 -1.0503135 -3.1099513 -8.445786 5.2494874 2.5666862 1.2602315 0.042786855 -0.85532594 -13.544787 -11.4933605 13.183607 19.667912 4.258661 -1.8794057 3.098147 -2.588372 13.423566 13.987347 -0.045993358 2.2231047 2.9970279 -2.5653028 -1.4464041 9.852998 -9.449096 6.061057 18.533815 -3.2852435 -4.678584 -4.612466 -11.561137 9.947808 -28.724974 -9.520209 -7.061644 0.45391798 -3.7417283 3.3408659 -2.1010098 14.119546 -9.369153 -10.152522 3.2159202 1.6235036 25.796934 -4.430484 -4.1488194 -3.4693565 7.039833 -2.364602 1.1056938 -9.06176 16.15408 1.3264717 4.6397343 -8.001547 -6.191368 3.6798315 17.72768 7.0682487 5.27607 2.1436298 -2.323215 6.097308 9.15072 -23.544052 -9.352264 -6.6444087 0.4059168 -11.697295 -2.5929766 -6.2407746 11.187725 -3.5089025 5.7580976 -1.0971577 15.230351 -8.526197 -3.111417 3.4040072 14.620919 0.82359785 23.272852 11.70949 -3.1961057 -16.035831 5.310696 0.6121821 -1.2889661 -8.049743 -10.683401 -1.2638729 19.651455 -6.115953 0.09236577 -7.9425297 11.846629 -1.4958664 21.863653 2.8824592 18.705574 -6.8677006 5.812493 -22.901058 0.622035 8.935268 8.822866 11.528597	12-hydroxyoctadecanoyl-CoA(4-) is a long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 12-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 12-hydroxyoctadecanoyl-CoA.
724	0.6630373 5.531846 -0.46117216 -0.45396808 -0.30978 -5.8075233 1.0841203 2.943082 0.91019815 1.6809084 2.6082246 -2.7892067 -0.22510543 1.0923365 -0.114989646 -0.44118842 0.9946028 0.10976574 -6.77662 3.948869 -3.6406612 -4.613385 -3.243487 -2.46724 -3.6389284 0.7619389 0.58560437 2.0188582 -1.6252578 -2.2319262 -0.6496503 -0.31291127 0.66439867 2.7685716 3.312382 2.7339363 0.33427244 3.1384418 -0.5328251 0.97291535 -2.4590578 1.2730716 -1.5278841 -2.1055295 -4.027427 1.1282557 1.3757395 0.38228345 -1.2145382 1.5804176 3.8127828 0.87856597 1.4422324 2.3462076 3.7820692 -0.4042483 -0.24249206 0.767597 -1.6349714 -2.6532454 0.47413173 -3.2917914 3.426243 4.803098 -1.5353593 1.3223767 1.7321646 -0.30117828 1.8234806 1.0125232 1.0016359 2.9018638 -3.884506 1.3126218 -0.3550797 0.020892248 -3.3949075 1.8256372 0.4637435 1.9215258 -1.3359495 -2.129016 -0.45537847 0.66458833 -0.23401923 -1.8295029 2.3466344 2.2263436 3.977984 -0.8459866 -0.74106824 -0.9706389 1.0768563 0.44239753 -1.0349503 1.517492 3.1611116 -1.3926657 0.36420453 0.22800297 3.367777 1.761297 -3.498667 -2.542125 -1.0388069 -1.6925808 -1.2384971 0.9781738 1.0719686 2.3497217 -2.2986162 -2.235251 -1.6743168 0.33838704 1.9417939 -0.74383235 -0.97690994 0.5845029 1.8138422 2.1254008 2.468249 1.2288147 -6.115678 -0.36992806 1.2779896 -2.460465 4.483623 4.6410785 -1.390029 2.2692487 2.6509213 1.8411359 -3.8032522 2.9469745 5.8866053 -0.07573184 1.9630446 -0.12825993 6.66548 1.4647868 -0.5902431 0.034006417 -0.59227407 2.8076568 6.109299 -5.54589 -1.3009212 4.58164 -2.9861958 1.7489938 2.8173597 0.08917485 -5.2775526 0.31233513 -0.018131988 2.3899286 5.2861614 4.372187 4.6469984 -1.4333662 -3.573872 0.7813871 -3.3814063 -1.3638787 1.1349814 -2.215786 6.7862477 0.8251592 -3.116194 0.08899873 1.6964178 4.107894 2.8268912 -1.2004439 -1.3681884 -0.8523411 6.8649654 3.162319 -0.44262052 -2.222555 -0.066996545 -1.2928046 -3.6691864 0.7372703 3.2670045 1.246125 0.6962182 -0.9378742 1.4731852 0.44629577 2.795629 4.1109843 2.1100838 -2.146006 -0.46420962 1.9529177 2.2530081 0.62111497 -1.9605267 -1.3815857 -3.6110249 -0.5347502 3.03757 2.3054774 1.2420483 0.5942746 0.23173326 0.6714437 2.383172 3.2900155 1.8713757 -0.1885764 -0.6804821 -0.27008885 0.6612221 0.89749324 -2.6082625 1.0959462 5.1695504 -0.7528434 -2.596046 0.3745981 -1.1924034 3.1020136 -3.5221672 -1.9680048 -2.4418952 2.3216012 -1.5291638 0.893374 0.8100938 2.7561388 -1.8558158 0.2218403 -0.47302568 -1.2907857 2.5842533 -0.9786099 -2.4791467 -1.6675787 0.07030037 0.6397613 0.16789903 -0.7991791 3.5851283 -1.2174094 -1.9588151 -1.4095079 0.066343024 0.27369428 2.3689485 1.0236942 -0.54968464 1.2992487 -0.46599573 0.22480409 0.8748334 -4.1481295 -0.53724945 1.1886208 -0.16193771 -2.1669426 0.027680308 -0.92651796 1.2688042 -0.87309605 2.7957082 -1.1415606 1.5665662 -3.209817 0.26743543 1.5995048 1.1284953 -1.8490272 4.2793636 4.030706 -1.7019316 -4.496793 -0.007154882 0.18166399 0.6839887 -1.4336294 -1.4566027 0.3045111 3.159935 -2.8179286 0.8986582 -0.5156835 2.15023 -0.094659984 2.9107537 -3.197321 2.85119 -2.617985 -0.21514611 -2.3910928 -2.0291731 0.57659215 3.562292 2.240113	3-phosphoglyceric acid is a monophosphoglyceric acid having the phospho group at the 3-position. It is an intermediate in metabolic pathways like glycolysis and calvin cycle. It has a role as a fundamental metabolite and an algal metabolite. It is a tetronic acid derivative and a monophosphoglyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-phosphoglycerate(3-), a 3-phosphoglycerate(2-) and a 3-phosphoglycerate.
151483	-1.6978106 3.8458142 -0.3613433 -4.84174 -0.1704992 -6.761118 -1.3213387 2.8232079 -1.5061328 0.5856592 4.3118386 -4.6290336 0.04044833 2.009606 2.2767067 -0.5631633 2.370526 0.052251168 -7.8654647 3.8406918 -3.6726542 -4.7205987 -0.42600322 -5.3971725 0.5294399 -1.0003954 1.951143 3.9754584 -1.8275801 -3.685101 -0.203231 -2.7852092 1.7209178 3.6853747 1.3919958 4.300717 0.5145747 2.9715176 0.7513219 2.853268 -2.4188607 0.8655655 -0.25421977 -2.7760663 -3.0221765 -0.53449553 3.2521143 0.16439447 -1.096965 6.0699625 4.8552647 1.7420443 1.4801309 3.1879764 0.87322605 0.36654976 -1.6807666 -0.5893999 -1.8697779 -1.2024099 -0.7135972 -2.4391959 2.1719794 2.3842468 -3.2963922 1.981151 2.5704372 1.8350612 -0.97913283 2.9019806 1.5015855 1.7678267 -2.6198142 0.7186243 -2.9065316 -2.1645043 -4.399361 3.1268115 3.301008 4.8935046 -2.4980807 -4.1320553 -0.9669648 1.8948479 1.5549603 -2.5852401 -0.59061503 0.78572613 5.7121954 -0.16863887 -0.2466513 -3.1670904 -1.0491877 2.8077 0.60424924 1.3918309 1.30613 -0.5721115 -5.272785 -0.031005278 1.1452612 -1.8918865 -5.624505 -3.5071888 2.6950717 -0.93991554 -2.4848413 -0.5122167 0.68710566 0.046839077 -3.3016598 -3.0501003 -2.5922825 0.0060245097 3.342496 -2.9639795 0.9175177 1.7241192 1.1095295 4.9239483 1.7525905 0.099941865 -4.6337543 -1.9548258 4.610369 -3.7922933 5.235492 5.945098 -2.1885996 1.1470143 4.014171 1.6829444 -6.2417827 3.344452 5.9373064 2.2113552 -2.2215545 -3.4770207 6.579271 2.811251 -1.8180683 -1.6586666 0.029179677 4.2631984 8.317032 -6.8331156 -1.9091781 2.724095 -4.691927 1.1223947 5.1996017 -2.1165285 -7.898528 2.3009403 -1.1897961 1.2380257 5.569673 1.2736763 2.3139577 -4.233183 -4.7105546 -0.3608798 -1.9569993 -2.6324973 3.3459463 -4.2102475 10.49307 3.034081 -3.549978 -2.099729 -0.64934146 1.5047392 4.5777955 -0.6055715 0.6274648 -1.2481917 6.460311 4.1707964 -5.5982747 -2.6435568 4.4660487 -3.0038922 -6.2301664 1.262252 3.3800623 0.3481384 -3.1745663 1.4413224 0.5862267 2.42448 5.315965 1.7367712 1.4188654 -1.70182 -4.421366 0.37948954 3.5413322 0.464327 0.11171222 -1.3783695 -1.7533082 -5.2902594 1.8087125 4.3142543 -0.6570266 -1.5898335 2.0803819 0.2035878 4.2394185 3.2024906 -0.09038808 2.947831 0.032111403 -0.9140767 3.3604255 1.0655682 -4.515842 0.7787983 2.3324404 -2.1584408 0.67289364 -1.2275777 -4.292535 1.9501606 -6.086222 -0.0891826 1.5955343 1.2726406 -1.6551154 -0.40565726 1.9949073 4.1471953 -2.5114958 -0.5454285 -1.2720058 1.1160324 -0.16866145 0.4326982 -1.6111634 -1.017794 1.2309275 -1.9653679 -2.241599 -0.19862033 2.3255801 -2.8457623 0.4523928 -0.46993974 -2.6697667 2.6504507 3.9198263 4.1540217 0.55651367 1.4098784 -2.6788409 -1.376761 3.5406628 -4.574834 1.3661152 -1.8320894 -0.06243981 -4.6839967 -1.9973953 0.9239646 -2.4330695 -0.569129 1.6584873 2.0827901 2.896526 0.21136844 1.6761031 0.105742365 1.2575619 6.4052362 6.2551 -1.1826303 1.023329 1.690101 -0.368641 -0.2682615 -5.6895404 -2.5704427 -1.599682 3.0230656 5.0225444 -3.1255982 2.3097537 -0.34607446 4.042779 -0.036029346 4.7280354 -1.6136118 5.0843596 -2.3753934 -0.030064926 -4.9039903 1.5968243 -1.5025154 3.8036003 2.6123307	N-(2,3-dihydroxybenzoyl)-L-serine is a L-serine derivative. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-(2,3-dihydroxybenzoyl)-L-serinate.
45357453	1.2162167 2.596562 0.5886188 -5.888911 1.7150657 -3.7269888 -1.4531983 5.1234045 -4.312438 2.4946861 3.277355 -6.05144 1.4644876 -4.092472 -1.4434137 -4.275624 -0.36996323 2.9010649 -6.662441 0.7773829 -4.571258 -4.543776 -0.3956195 -10.21459 -1.1533316 5.7177205 2.2436419 4.9007797 -4.6565003 -5.6570435 -0.068030804 -3.9370785 0.36148864 5.668119 3.4691234 5.1988845 -2.8147044 10.712736 -0.6780366 7.3816123 -3.1439743 -5.119026 -0.080945835 -1.2855802 -8.117162 0.15409791 -1.5828844 2.1078243 -0.893461 5.1598444 5.041882 3.0481043 4.0732327 5.211382 3.5275505 -4.3731318 2.3043365 -0.9566158 0.6515817 -2.7875159 -0.71029127 -6.923075 2.387142 8.054652 2.8955946 0.7923116 0.24891159 -0.6044587 2.2041464 -0.6018857 0.5361165 -0.2260905 -4.250452 3.9142153 -1.7857286 -0.789261 -1.2278826 2.618012 0.7421216 1.2649554 -5.294739 -3.4967594 -0.82360625 5.6184077 2.4661171 -1.2610755 0.75116986 2.7341185 7.4945254 -3.6854522 1.3946081 4.9786973 3.3962224 1.4937888 1.0695597 -0.5455019 1.5431803 -1.1921295 2.6608293 4.279862 3.447229 3.1342967 -4.1816826 -0.9886551 -5.329324 3.0435467 -0.043223903 0.34672078 1.5956419 6.725112 -4.037573 3.402827 -5.7650456 -1.0817891 0.74320793 -1.3190118 0.08561769 3.558173 2.6220973 6.8750362 7.1552844 1.9110565 -4.7837763 -1.088158 2.4387367 -9.00867 5.4458704 7.1250887 0.73793197 4.671642 8.3429785 -3.8090565 -3.1976397 3.6981874 5.1977124 -1.7711132 2.4817371 1.8785205 11.664285 0.09362359 -3.9817302 0.2192837 0.5401529 4.672236 7.921493 -11.145831 -3.9084888 7.4290314 -5.7859197 1.5057666 2.731294 -0.77243537 -4.742961 2.2959454 -3.6824644 1.9619954 6.06902 7.274451 10.349094 -1.2268375 -9.054923 1.1957662 -4.592056 -5.340371 5.0983 -1.318543 5.6233616 6.606576 -4.8250136 4.365943 2.037366 5.5161214 0.30890876 1.4105792 -1.3970717 -0.6886692 10.118158 5.092372 -9.193962 -9.348374 2.6991425 0.03510134 -4.171954 2.4767995 6.0786505 3.8735414 -2.4376059 0.4984848 3.032315 6.5282874 3.2700663 8.465025 -1.549308 -0.9237778 -1.511107 0.87774366 1.8864915 5.48873 3.8219163 0.07207244 -5.9513607 -1.1761678 2.3641233 3.9697597 -0.8381719 -5.3987236 1.6410077 1.4775592 0.6932848 1.8435506 -2.2210603 0.14422694 3.702841 -6.347471 2.375873 -0.5631004 -7.117162 -2.3888361 5.678442 -1.8765962 -2.0779696 5.6010065 -4.767565 4.2160788 -11.857063 1.8360939 -2.7953384 2.0772855 -5.713689 4.367602 -0.6022448 0.9568548 -5.874964 -4.107748 0.7001033 1.4403839 7.4495583 0.5360969 -2.8019826 1.172225 0.44676256 -1.6193016 1.3907088 -0.7967862 2.2602553 0.17653769 2.2656326 -1.9222661 -3.7353354 4.399076 6.2964716 -0.3618098 -1.5775868 1.3727996 -0.25029272 -2.2423372 5.8166046 -4.6901007 -4.063444 -4.1391892 1.4663345 -5.840262 -1.0821767 -2.6197884 2.9138477 0.1082832 1.0591525 -3.7103255 5.9690022 -2.964655 -3.9789715 -1.7838166 3.1385477 3.2688835 1.2464128 5.315789 -3.9534845 -2.625835 3.1711507 -2.7850022 -4.924714 0.012670863 -0.49582025 -1.8796777 6.288608 2.012555 1.3690684 -0.019452432 5.1680555 2.2184381 8.365078 -0.02980335 5.12109 0.043152288 1.4948674 -6.877529 4.199294 -0.14594984 4.625946 4.5644665	N-tridecanoylglycine is an N-acylglycine with an acyl group that is tridecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and a tridecanoic acid.
7541	-1.185154 7.314675 -3.9806712 -3.8616464 3.4185948 -2.6889799 -9.133521 1.5757247 -2.1658142 0.079443365 7.133359 -4.2399373 -0.18497238 5.306665 1.9930863 -1.5908909 0.8744737 0.33638024 -10.344994 3.9110522 -5.193163 -2.4886956 0.81241393 -3.683506 -2.205288 0.03378515 -1.2628261 4.7250323 1.2858242 -3.0729089 -1.1394725 -0.510235 4.728552 6.5675073 1.1232338 5.9914846 3.310412 1.5395811 2.6090271 -2.9226694 -2.2729347 -0.79022396 -0.13059081 -4.0783067 -3.0941138 -2.7184792 6.598042 -5.9621882 -1.001818 3.5616398 4.173311 2.2660975 6.2936296 3.4222684 2.1680162 3.0851717 -3.6189873 -1.9701546 -6.731581 -0.5249047 1.9063941 1.2923274 2.1228824 2.9163916 -2.1693883 0.16353425 0.6758213 3.720837 -2.8486643 3.2025528 1.1702182 2.9371734 -3.7963505 -1.5737407 -2.60864 2.047283 -0.6158543 4.351518 6.845088 6.167156 1.5975769 -3.5226398 1.8466073 -0.29328278 -3.1049569 -0.7225855 -1.2344754 0.8414897 5.772043 -1.3610018 -2.0930874 -6.150859 0.23099078 2.2619145 0.40431964 3.1239026 -2.7721758 1.5927094 -4.8687015 2.2200015 0.8944386 -2.4474273 -5.735509 -1.8453478 2.2189493 -0.19666295 0.060534596 0.18209505 0.22462013 2.7347312 -4.108077 -4.9145494 -4.0722513 -5.0479608 4.607168 -4.0863295 3.6158805 3.9786792 -0.9752681 4.836694 4.1562147 -5.252032 -6.0119386 -2.3013725 7.114193 -2.0083804 7.698997 1.5246626 -1.1283469 2.0904834 3.4455073 -1.448622 -8.127722 5.0761538 6.7516303 2.6300154 -1.4502763 -4.287912 3.40612 3.812885 -0.24658293 -2.9400802 -1.130348 2.7041547 4.2672997 -6.1255527 -4.457447 4.4091177 -7.9010973 -0.67865753 6.9017005 -2.3635762 -7.721733 1.1514748 0.20226526 -1.675813 5.1475854 -1.2140174 -2.316511 -6.1921535 1.6681908 -2.3931873 -7.3158293 -1.435708 3.0153668 -4.162517 9.670497 3.4373884 -2.236757 -2.156013 -1.8938265 -3.908013 7.0028124 -3.4307942 3.9813893 -4.2576537 2.1164167 -4.1067214 -2.4439974 0.29384288 4.038687 0.4619084 -0.89347863 -1.3980733 4.9095926 1.669284 -5.1342134 3.6916678 -1.0596143 -2.3306942 8.719524 -1.1586452 -2.6938887 -2.311041 -3.3589423 -2.4160025 0.10125838 -4.579988 -0.46908227 -2.6168504 4.135196 -8.354103 2.9133306 2.6577141 0.080795854 2.7379997 -2.1953664 -0.9933264 6.847611 -0.008651322 -4.5830245 8.593577 5.574633 4.988466 4.5264263 3.16918 -1.4152915 1.2993482 -4.5910788 -0.06791605 3.997131 -12.551328 -5.30301 -1.4935753 -4.0373545 0.0964545 6.0048485 -9.792749 4.6756353 -2.7875822 0.19171669 6.2858367 2.8796222 -2.5056868 -1.1435117 2.214717 1.589071 0.5321475 0.9838916 3.7091117 0.5783144 -6.58712 -1.8157375 1.4414243 -2.2910264 -0.26554137 5.117322 0.9191022 -3.490642 0.3531097 0.8520495 3.7006001 5.670427 -1.3457601 -5.2637405 -1.7623943 4.265461 -1.4207518 2.1942403 -5.056262 -0.55449134 0.021566749 -4.503267 5.398592 -5.1310625 -1.0061712 -2.9507167 2.4201114 1.7671775 4.2373066 2.2669704 -1.4894536 2.8557806 5.7641077 10.168142 -6.892918 4.1299477 3.741802 -0.6728753 0.54127306 -5.387164 -5.9071093 -0.71891415 5.8358955 1.863089 1.2016994 3.7536848 -2.078072 1.0425172 -5.194631 0.6088679 1.7327371 1.7966881 -4.8373394 3.2769644 -0.72819746 1.6096166 5.895197 -2.2930982 0.016619176	Anilazine is a member of the class of triazenes that is dichlorotriazene in which the hydrogen is replaced by an o-chloroanilino group. A fungicide formerly used to control leaf spots and downy mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a member of triazines, an organochlorine pesticide, a secondary amino compound and a member of monochlorobenzenes.
71296212	-1.5603703 4.8312345 -1.2394996 -0.86797595 -0.52911294 -5.9370446 -4.908646 0.7347338 -1.3968588 3.1247218 3.4464648 -2.2103033 1.4044821 6.213159 4.539558 0.32248077 3.6980047 1.2500672 -7.8792 3.7850714 -3.0662277 -3.0306973 -3.277178 -4.8193464 -2.2932506 0.6037713 0.007510036 8.950988 -1.7011874 -2.4366536 -0.30894974 -1.7697475 2.7792807 1.961815 5.035043 2.2813184 1.2835988 3.0822253 -1.599076 -0.67601925 -0.67070484 -0.07279238 1.3006403 -2.9548585 0.43231806 -2.493669 4.317159 -0.965448 0.26435655 4.224648 4.608959 -2.3427992 4.863399 1.5561204 1.4430629 -1.1311454 -2.735078 -1.5504491 -3.623174 -1.9238759 -1.2573199 -0.71308714 -0.723251 3.9487224 -1.5558734 1.2160803 -1.9069215 0.3948088 0.65521336 -0.2088514 0.107252344 4.6306844 -2.8526475 -0.56436193 -0.6685326 -1.2060467 -5.5854993 4.1164503 3.9989617 4.2008934 0.088504285 0.2737873 0.47797254 2.7021706 -1.0523379 -2.8364818 3.3010776 -4.2342315 5.9624043 -1.309898 -0.18439502 -1.9073334 -0.01834324 0.45703554 -0.054620646 1.6416491 -0.7386085 0.9280791 -3.447878 -2.325231 0.89239943 -3.9296095 -6.548101 -2.6352615 4.3309126 1.0526859 -0.28482747 -2.9151905 0.36574143 2.7897174 -0.6810136 -3.7400956 -1.7955015 -1.7459219 6.726506 -6.0813656 1.7195332 1.8848323 3.5856516 5.9897466 3.4135594 1.2166865 -2.232213 1.0264 6.0807586 -7.7740655 6.028264 4.2888856 -1.4569 4.5086145 4.5128145 0.67608035 -7.867568 3.697568 7.651707 3.1926692 0.20133376 -3.1273198 5.2808776 7.3625298 -4.2141247 -0.6001648 0.6984883 4.8333488 5.9774504 -7.4060445 -1.4679147 1.5768328 -6.834591 3.7434683 2.2484245 -1.0113099 -11.469847 1.3435175 0.72100997 -1.1975261 6.077782 1.535877 3.28383 -5.625797 -4.2984467 2.4975593 -2.1783981 -5.2941384 1.5938174 -3.034475 5.804306 4.0054727 -3.691516 -1.929236 -2.3779833 2.4197912 2.754821 -1.2850776 -0.06954864 -2.5291662 1.7135946 4.103766 -2.8171725 -1.4911752 4.0737658 -0.63677293 -4.1673656 -1.2529063 4.3614345 -3.3015618 -4.2975197 1.4966803 -0.1584494 1.0428501 4.691244 2.257835 0.30994862 -0.18835561 -3.1787162 1.4520938 4.8377953 -1.6558198 0.09974857 1.2745652 3.8708427 -5.9156895 4.443963 2.7410257 0.4457338 0.75485617 0.51753664 -0.8246279 3.6608481 3.2705672 -1.9435346 4.8535566 0.41958448 -3.5316992 4.0625644 1.092553 -0.38713083 1.6351577 -0.35531244 -2.8551733 2.1417935 -3.7005365 -3.014915 -0.5030701 -5.6728487 -0.8164026 0.6930728 -1.0386615 1.3805522 -0.3460544 0.912426 3.42699 1.880475 -0.52046365 -0.10147202 -0.94258976 -0.088631675 -0.41860446 -1.8015802 -1.8197026 0.21277586 -3.4948611 -2.8125818 -1.0036457 0.332367 -1.2903306 0.39616683 1.4980752 -2.1908712 2.1856153 1.7324536 4.1845284 1.7457192 1.537002 -1.7095861 -1.1671864 3.4702857 -7.4453735 0.29616103 -1.3849978 -1.9191763 -2.1502056 -4.056901 -0.9590394 -6.078655 0.060597524 1.5121608 0.70252836 2.5404313 1.1324174 0.9733489 -2.1150568 -0.7385755 6.999194 6.912332 -2.0355053 3.4936368 1.8084484 -0.3607114 -1.8562975 -6.5170684 -3.4017434 -5.9861774 3.6332035 4.2028985 -6.1140866 -0.86526465 -0.17853996 6.7448196 1.9700176 2.2535162 0.90189123 7.185034 -2.3137631 -0.24427874 -4.2962456 0.58198595 -0.43106878 3.6723335 2.890908	Chanoclavine-I(1+) is an organic cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chanoclavine-I.
3023585	2.180063 3.902547 2.8151414 -8.994947 3.7474873 -3.9742136 -2.4409602 7.3685627 -6.6430655 4.5936565 5.672311 -9.388303 1.2779138 -5.363331 -1.9945924 -5.677045 -2.15532 5.5238314 -9.538236 -0.60095614 -7.0787477 -5.3124886 -0.6262934 -16.24653 -1.9823878 10.206304 2.0618682 8.411408 -6.9645133 -6.7076025 0.99898773 -6.0882397 -0.6700145 7.013592 6.733788 6.760947 -6.21135 17.182402 -2.7869937 9.420642 -3.7736635 -11.073531 -0.22549039 -1.7480731 -11.493431 -0.0055384636 -3.0653481 3.9396589 -0.84678245 8.2069845 7.121656 4.4404993 6.523498 6.1988826 5.1076665 -8.596777 2.9884803 -1.4300846 1.5745852 -3.8426256 -2.4318707 -10.982938 2.3149006 12.822625 7.3733735 -0.14534186 -1.1324704 -1.5985699 2.5214224 -2.1154854 -0.860669 -2.55187 -4.9049973 7.1718493 -2.315298 -0.41256696 -0.14511782 5.9661026 1.0391575 0.72378325 -8.239523 -3.3907864 -0.43348044 7.471518 3.1681116 0.042256758 3.3997123 3.4491608 13.417706 -6.526507 2.8097243 8.412039 6.2968545 -0.25519207 1.4524432 -1.973682 1.7504132 -0.47983235 5.5853066 9.333095 5.7070847 6.446422 -5.660195 0.06309694 -9.370173 6.203533 2.4481397 2.424963 4.309344 11.002511 -6.399124 6.9391847 -8.68432 -1.88607 2.2441401 -1.9488323 -1.2174796 4.4440513 5.098919 11.53815 12.855939 4.4337726 -8.898098 -0.73568904 3.76043 -15.383166 7.639069 10.656593 1.9186245 7.5999093 13.352712 -8.382811 -4.3272176 5.402395 7.30763 -2.860172 5.122419 3.0346813 16.018625 -0.6153038 -7.8845663 1.7295651 1.079555 6.3811045 12.180077 -16.717281 -6.479596 12.730652 -9.63957 2.5185702 4.8294315 -0.59128094 -5.8302326 3.9839597 -7.2670703 4.1232395 8.076534 11.629985 16.803751 -1.104652 -11.608613 1.5108162 -7.554265 -8.627476 9.571398 1.0685378 6.7078834 10.86452 -5.9748225 8.124032 4.11252 9.279872 -1.6125916 0.9509958 -2.7964883 -1.354904 15.116332 6.4124975 -15.435103 -15.702971 2.0949488 1.0210758 -5.3423386 2.5255647 8.495979 5.6927695 -1.6944436 0.7081626 5.3845916 10.000325 3.1974418 14.271745 -4.190087 0.36492497 -1.7197863 2.0010715 0.76424474 8.329764 6.169891 1.5488169 -8.299935 -2.375491 4.5880117 5.634054 0.7781067 -9.775437 1.0968624 1.0937933 -0.32580265 1.4132303 -4.644491 -0.70344746 6.3986216 -10.893907 0.84118015 -1.131987 -9.92841 -1.68942 9.104107 -4.158269 -3.5050867 7.495945 -6.389974 5.7373495 -19.851809 2.414635 -5.2227807 1.4235913 -7.143998 7.702534 -1.4074494 1.6125271 -7.8166857 -5.503523 0.3267806 1.1992191 12.386622 1.1696116 -3.7683086 2.5882587 -0.27467698 -3.783403 3.9059756 -2.7713943 4.22493 3.8593886 4.124075 -3.79926 -4.8038187 8.517395 8.119108 -1.5142525 -1.0003577 2.2677653 0.7321628 -4.0735884 7.3848777 -8.8587475 -8.097358 -5.983437 1.31789 -7.8023725 -1.3223467 -4.703527 6.654175 -0.5681207 1.8770683 -6.847277 9.732653 -3.776217 -6.516776 -4.0058384 2.7627347 3.2841218 1.4884961 11.077509 -5.2789607 -5.2548404 7.823474 -4.9735966 -6.502605 -1.4969714 -3.2314436 -3.5312457 10.655341 3.782679 1.8888133 0.17216873 7.7111177 5.9907665 10.368423 2.3141906 6.294924 1.1994327 4.023699 -9.437032 7.579652 -0.102284804 5.8854775 6.474359	N-(docosanoyl)ethanolamine is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of docosanoic acid. It is a N-(saturated fatty acyl)ethanolamine and a N-(long-chain-acyl)ethanolamine. It derives from a docosanoic acid.
45266870	-0.36112934 2.156238 -0.15931234 -3.1834545 -1.0819668 -3.2847438 -3.7213843 1.3502446 -0.966869 1.4191492 5.7881155 -6.3772116 0.6088518 8.125722 1.9269325 -2.6263235 2.5075502 0.3209931 -7.8708453 3.9427154 -2.559947 -3.4833224 -0.6309519 -5.4612136 -1.4897374 1.3586831 0.10330531 7.168188 -1.8744435 -3.2293043 0.88839674 -2.658383 2.6860218 4.729864 2.2393055 3.9288287 -0.4523602 4.588174 -0.32426772 1.776974 -0.7624005 1.0907546 0.6425756 -4.5991116 -1.4148659 -2.7422225 3.3748465 -3.0146868 1.1749413 3.2900856 4.550907 -1.569189 3.1057692 4.684867 1.2397656 -0.29144284 -0.36975336 -3.7335956 -3.1398168 -1.6635451 -1.7801576 -2.4634368 -1.8918207 4.187126 0.48302227 -1.6924905 0.27035886 0.28208792 2.0493658 1.1716796 1.2755684 0.9739145 -2.4729729 0.22024356 -2.016774 -1.4406389 -4.7556257 5.100665 4.244363 4.862837 -1.9937131 -4.0764723 -0.21813291 0.31742805 0.8831584 -0.37849525 -1.4203372 -0.3320821 6.278281 -1.8764961 -2.423005 1.3069199 2.3688772 0.32988214 1.1163844 2.032118 2.2684078 0.8862858 -0.050108418 0.37397316 1.016823 -4.298104 -4.537964 -2.7375753 -1.5089617 3.005856 1.0330089 -6.1297812 2.8230574 2.953099 -2.3985994 -0.46457767 -5.7609463 -1.3615893 3.5869658 -1.583634 3.651469 0.3188355 1.1638783 3.382396 4.955987 0.50338274 -2.859225 -0.90457976 3.8350782 -7.6277385 4.863637 3.02062 -1.8162705 2.984484 5.3236947 -0.46113127 -6.184514 2.4399748 5.7980137 1.9155481 1.1926914 0.53092897 6.5363207 4.088785 -3.668027 -0.28384963 -2.927136 2.9350364 7.2472863 -8.281164 -1.6506971 2.887708 -4.313685 2.13813 3.4553118 -1.120264 -9.310159 1.3916445 -2.6101608 2.0899386 4.8529677 2.7559688 4.6265564 -4.243981 -6.797308 1.1099905 -2.738108 -3.9448078 6.31256 -3.3018606 5.2264557 7.02539 -3.5221004 1.6382796 2.6616907 2.846257 2.7741313 0.031476043 0.93957275 -2.4863365 5.817732 3.7188997 -3.7647784 -3.5516894 5.141861 0.6033689 -3.5324113 -1.0755385 3.8857098 -0.95713365 -5.048539 2.831187 0.743011 3.198368 2.9183218 2.7760816 -0.34643453 -1.4918399 -3.340865 -0.4623196 0.064839035 -0.59556633 1.0760007 -1.0228397 -1.9237262 -2.876983 2.287797 3.1270888 0.10622853 -1.7322551 -0.6162592 0.06045635 3.3147376 2.4113035 -3.1219668 2.5472562 1.1405206 -1.7626419 2.3542254 -0.3945071 -3.290577 2.2993243 2.5669096 -1.4940164 1.6640906 -2.499132 -5.1448812 1.9987481 -8.16719 -0.9106134 4.491007 -0.3387013 -1.2346166 -1.5669442 2.170465 5.8086658 -2.6174793 -3.7695405 0.19979142 0.6605398 2.0186028 -0.5647683 -0.48966554 0.6008687 1.1961949 -2.5416675 -1.0198102 -2.0430298 1.6905353 -1.3171395 3.0732672 0.5323601 -2.1671305 1.7339908 0.33352622 2.460871 2.706276 -0.48950088 -1.7073475 -1.2176816 2.622635 -4.1742992 -0.48988414 -4.8421984 -0.21940514 -3.9337523 -2.1026099 1.874351 -1.9725783 0.6437299 -1.4008484 -1.0447843 0.984494 0.9062537 -0.20539 -1.4831362 3.438154 5.3417573 5.308879 -0.39787614 2.999713 1.5202665 1.5181453 -1.7216995 -6.5725446 -3.6641607 -6.042094 2.6204402 4.878009 -1.8512921 3.7953382 0.18038428 4.145668 0.0058124065 4.3751593 1.8215672 5.862736 -3.1213286 0.83234656 -4.0126867 -0.26501682 0.5669004 2.350572 5.352066	5-(2,3-dimethoxy-4-methylphenyl)pentanoate is a monocarboxylic acid anion that is the conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid, formed by proton loss from the carboxy group. It is a conjugate base of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid.
70678659	5.9181967 24.399027 9.29019 -14.950254 6.703915 -40.723198 0.3299576 13.477031 6.5995674 11.081303 11.523221 -26.025124 -12.119916 6.26564 2.044144 -9.838759 1.9057643 0.25524095 -51.08721 14.952846 -24.679838 -30.263643 -14.014827 -32.128773 -21.956966 22.01266 5.494668 23.06702 -9.392124 -18.398884 3.3833952 -10.494029 1.8063701 24.767897 38.626186 11.627336 -13.77956 39.769638 -4.6006446 15.921373 -23.303488 -14.838033 -6.6313496 -6.1215744 -26.86602 1.9416409 -4.495583 14.232633 -4.8269634 37.44771 28.582878 4.499976 24.822407 11.522537 34.258293 -15.162189 -0.33174875 9.655852 -7.395394 -9.764256 4.5369473 -33.558407 7.907456 33.203213 4.023657 2.08722 4.7701125 2.827815 3.3889418 -14.758735 0.22140956 3.526035 -23.458235 19.01996 -3.0255287 -4.2329946 -24.81643 25.033184 2.0178323 6.4438615 -24.892881 -17.145174 -5.293013 15.740186 8.396539 -4.107183 24.412306 12.111787 34.6096 -14.43455 3.7765698 8.623367 9.831306 -0.37499702 -1.2261004 -4.0461946 18.662573 2.6976738 12.59981 11.772369 25.373175 13.065574 -28.836555 -3.7799478 -3.9585197 10.7304125 2.5156221 8.094468 11.010899 24.613016 -22.983788 15.683922 -10.181912 -3.680225 24.741018 -13.454152 -8.548016 12.966123 28.463737 28.122332 37.566433 10.704088 -37.0796 -5.306449 13.894675 -52.919373 35.759586 35.3442 -14.169838 24.658358 24.048737 -6.061282 -23.450272 27.253809 44.577503 -0.48200673 19.505821 -1.2991415 46.01978 14.114016 -21.107193 1.5485818 5.8667536 14.30286 52.450676 -37.42542 -17.897297 43.12402 -32.74986 5.88742 22.70105 6.3284597 -28.51087 8.81169 -10.176866 15.949199 38.456528 34.474728 51.967747 -7.934068 -40.280907 8.294275 -25.190325 -14.98769 22.428202 -2.840143 50.5297 24.608334 -25.102797 12.683344 20.223242 36.78809 7.799077 -3.2449505 -8.149793 -0.73522806 43.90313 26.64152 -25.483524 -28.03862 -12.060596 5.7007546 -23.126936 2.5551922 15.954161 2.7541864 5.1974196 -10.541274 15.302654 15.774297 13.837448 35.287342 -1.996783 4.1804705 -1.8942511 12.934248 3.7564764 14.898632 7.118635 3.2405512 -14.195829 -5.1488986 16.001278 23.82149 13.579609 -12.660596 -1.7375057 3.5818634 5.397842 16.428429 -2.3932037 -5.4300117 -1.5028539 -18.268948 -9.534186 9.329514 -18.63763 0.9052725 27.797535 -16.463068 -11.247742 4.5557704 -9.071177 20.40157 -38.872944 -13.359509 -22.565228 1.7955347 -6.3577647 19.1532 1.3241155 8.975996 -9.161166 -4.2680717 -1.007324 -0.1372276 38.959545 -0.9785381 -22.227201 -3.849793 -6.0016394 -9.236281 4.833152 -8.381417 23.889648 9.782889 3.8915784 -14.943684 -8.825202 10.195774 15.414207 2.0958238 -9.017392 15.220572 11.669083 8.770519 8.945487 -35.90152 -20.985174 0.26667523 -5.4611015 -16.116182 3.2863033 -9.714139 17.284454 -4.6348195 11.083847 -7.604432 27.06336 -9.819981 -8.718206 -3.933418 3.6211886 0.021938901 25.104733 41.265697 -10.3990755 -23.287949 23.551552 0.72784054 -2.3642168 -11.663255 -8.425881 -5.3068886 32.107178 -4.6146054 -3.5239112 -10.043851 24.190134 13.2621765 20.860683 -3.124654 35.027115 -5.172948 11.19261 -33.228237 4.254281 -4.5907154 21.028324 15.864922	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3 It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0).
91772	-2.3141503 6.3718505 -4.9136624 -3.975207 0.6896551 -5.8445725 -6.5453377 4.680201 -2.5274973 4.774705 8.324604 -7.9608293 0.6323786 8.379286 5.0157585 -5.46864 1.3822263 -0.6502495 -12.836344 6.660343 -5.2354274 -3.9019392 -0.43623886 -6.5692906 -2.2536244 -1.3702576 -0.08500734 6.0892124 -3.0919514 -6.975624 0.4744983 0.58830625 0.5352237 9.808137 3.0222092 6.8130507 1.3895293 5.717926 2.3489525 -1.7414621 -1.4192398 4.4014783 -0.7184587 -3.5492256 -4.5776553 -2.1030695 7.77931 -5.412369 -1.164463 5.8372393 7.041145 -0.3139946 5.193153 5.529448 1.5052792 1.1098807 -2.83457 -3.2960346 -5.81133 -2.3133888 0.5212679 -0.95572627 1.4095272 4.4559402 -6.3928266 1.0777065 0.5507779 1.8398485 -0.7606843 3.588772 1.4898163 0.6302612 -7.423665 -0.5707497 -4.36743 -0.18231997 -7.2785926 5.850682 8.331011 9.677197 0.017385602 -4.8932233 1.2578073 2.9855523 -1.2135179 -0.7803181 -2.4867287 1.0706701 6.673254 -1.9850812 -4.25319 -4.5925536 -1.0022144 3.2054315 0.2360668 2.0385299 3.8225915 -2.2900865 -2.5574307 1.4184277 -3.3130825 -5.0394635 -6.384664 -1.0216811 2.3426766 0.1377975 -1.1181751 -5.1386423 -0.009982716 3.6475644 -7.7952075 -2.48554 -7.1149573 -5.704428 5.747044 -2.3679316 5.300236 5.994759 -0.954076 8.746292 5.6024704 -2.4554749 -5.818393 -3.9448662 9.151887 -6.345768 13.250744 3.048402 -1.1821954 5.4884567 8.113093 0.15394863 -10.960374 6.4033504 7.888932 1.8122914 0.5170314 -4.789758 6.6638293 7.522808 -5.373968 -3.0399592 -4.315743 3.1997542 9.309255 -6.71148 -4.2111034 4.7638493 -8.251967 1.1084619 8.072994 -5.069028 -10.060095 1.3594904 -1.095351 -2.0007737 5.4093466 -0.493872 3.6956136 -8.563875 -2.9643118 -1.9522012 -8.776737 0.005884826 5.3765874 -6.386411 10.889484 6.554464 -4.838833 -1.1349263 3.483295 -2.197745 8.068092 0.6575185 3.0046592 -2.6960437 6.913024 4.2459044 -4.020632 -1.313371 6.0720325 1.0866975 -3.0588117 0.08224337 4.699838 0.4954122 -6.5925794 5.598609 -0.96283346 -0.889535 9.405574 0.14942676 0.6374992 -1.3267854 -2.4960668 -4.6786056 1.7224007 -1.962325 0.059614778 -1.4977721 0.53536606 -9.045406 2.5341444 6.258618 -0.5542464 3.5900536 1.722377 0.1377777 8.287598 6.1806936 -3.1311526 8.102292 4.554102 5.175282 7.1560693 4.3667994 -2.1176069 4.05439 -2.078557 -1.5313065 -0.17190993 -9.753801 -8.68826 0.0020524263 -8.049076 -1.3615992 7.0812693 -2.3753085 2.821137 -2.2951229 0.55121094 11.241311 -1.8623372 -4.5320606 -0.37261972 4.122517 -0.3471631 -0.56720793 0.42331275 0.07483588 1.8148832 -3.8460383 -3.203939 -0.51104176 -3.1715112 -2.2885935 6.6182103 0.557613 -3.9615948 0.9075036 2.5855443 3.9634142 6.6067204 0.4420835 -5.920205 0.3381925 4.2326407 -4.921981 3.0882463 -5.973142 -0.4344281 -3.619305 -5.54067 4.712558 -4.6325965 -0.18091656 -2.0468714 3.1144762 1.435152 5.3087416 0.9241329 -0.8405268 4.462549 8.987445 11.322977 -7.9953375 3.1899753 2.149252 1.9104538 -2.146642 -7.3081207 -5.3529124 -2.172449 7.2722955 5.5072217 -3.801141 7.620282 -1.251359 3.660066 -2.8913612 4.927711 -3.2928622 6.596526 -4.57769 -0.048224304 -6.8178973 0.7427578 4.3760614 2.4761019 3.595937	Tribenuron is an N-sulfonylurea that is N-(2-carboxybenzenesulfonyl)urea bearing additional methyl and 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituents at position N3. A foliar acting, post-emergence herbicide used to control broad-leaved weeds in cereals, normally used as the methyl variant. It has a role as a herbicide. It is a N-sulfonylurea, a methoxy-1,3,5-triazine and a member of benzoic acids.
14105084	-2.4419148 9.373869 -1.1606462 -4.289692 3.2144608 -15.109626 -3.0472157 4.619367 1.3541589 4.561409 -0.2655524 -8.502518 -4.952771 -2.5901725 -2.1045797 -3.6870253 1.3046515 -4.020493 -19.176374 9.291849 -7.9417486 -12.701799 -9.230372 -8.922941 -5.0730295 5.3468447 2.222643 5.0985026 -2.9500163 -7.815441 2.2801979 -3.9353018 2.7359967 11.415764 11.931663 2.402675 -7.722094 10.015371 1.2872782 4.7107425 -7.2968597 2.342692 -3.155268 -0.019634023 -10.011641 -2.4189706 -2.8493004 7.4611764 -2.8519847 15.231109 4.9121203 -0.92019266 6.2721114 4.1258163 7.9982514 -1.1764202 1.9843668 4.4903383 -3.4056823 -6.852852 1.3890307 -5.6137815 8.21773 7.65929 -7.1721816 3.198724 6.7372766 5.755997 -2.2043197 0.56078756 1.3537682 8.41905 -13.108862 -0.26478547 -3.6772053 -4.6234803 -10.879084 8.313342 2.6266303 9.781494 -11.291182 -7.1831603 -4.4456663 8.493653 6.888919 -5.4854927 5.1320252 5.008258 12.013429 -2.0378606 -4.6505504 0.43007225 -3.1455433 6.620501 -4.21599 0.4668195 3.6701798 -1.1371135 -1.3990357 0.77194655 9.671174 0.16308329 -10.109857 -2.6410024 6.1898656 -1.2792917 -0.24029085 -0.121335074 -0.72586435 8.021132 -6.8551607 -0.059862465 -4.50815 -0.09693186 12.00182 -8.589587 1.2216424 5.076007 6.7300787 9.028832 6.1860247 0.75048596 -13.756514 -1.9157586 5.411245 -13.494143 18.559774 9.75412 -6.4487343 6.979501 9.322146 0.69984055 -8.939638 15.129228 17.186655 -0.6568219 0.24596265 -0.56596595 19.21729 7.300775 -3.5402272 -2.6999607 2.227116 7.606649 17.560684 -11.775014 -7.449354 17.593906 -13.423077 3.0244277 7.6696143 3.4215183 -9.538268 3.3476331 -1.8879455 3.8609593 19.69402 10.103142 14.8909645 -6.8073716 -14.927446 -1.1564984 -10.0135565 -4.417864 5.4543076 -6.6382866 23.215218 8.084323 -7.8012013 -0.42482057 0.8331877 7.1689563 8.612865 -2.237533 -1.299845 -3.2509499 14.175823 12.562891 -8.077989 -8.860624 -1.8885677 -1.854519 -8.867158 -2.0943153 7.7695565 0.18931262 0.5109183 -3.8264637 7.7359633 3.5887117 13.319226 9.079668 1.1323816 1.0177863 -4.273884 5.680848 3.747975 3.9284875 3.51727 -0.72848123 -4.3432274 -5.9498377 6.5585957 11.695603 2.2735162 -1.9576888 1.2760293 1.3582338 2.4801025 6.475094 2.6041958 1.2301741 -0.61025345 -2.754224 1.2092346 7.6088643 -5.372187 -1.9057364 4.3908305 -1.7904505 0.8004474 -1.9616627 -3.8687272 8.18455 -14.035049 -6.1140246 -8.142195 0.4535683 -3.422479 5.805078 -2.2608497 4.6243157 -4.1168313 -1.9403653 1.8550274 4.482592 12.134673 -0.24925697 -5.836537 -3.1712778 0.72034 -0.49041998 -0.62850183 -0.93118346 6.660915 -3.87818 0.7977354 -4.328752 -3.1709895 -0.11880635 9.849145 3.525663 -5.0886917 5.995164 1.7468303 5.538463 5.8391867 -15.131545 -1.3190577 -0.187619 -2.3635 -8.117859 -0.7397455 -1.5105747 4.5114837 -2.0997667 6.6152725 5.9010973 10.418741 -1.9589932 -3.082401 2.5849926 3.5404508 1.7138929 12.729736 6.0124793 -1.2328836 -6.447398 2.2811043 1.8296857 -3.4990263 -5.2457213 2.4744208 0.4250433 10.570708 -8.239335 -2.5499682 1.612595 7.879628 -2.3244421 11.026896 -8.173305 13.233694 -4.042196 1.7012534 -17.480642 1.1109362 -0.8024285 5.037713 6.6748276	Streptothricin acid is any delta-amino acid obtained by the formal hydrolysis of the lactam group of a streptothricin. It is a delta-amino acid, a N-glycosyl compound, a member of guanidines, a carbamate ester and a carboxamide.
41368	-1.4658016 4.192252 -0.49375015 -3.443262 -0.66754264 -5.2901897 -7.6488924 2.9696627 -1.8675661 1.6948603 6.60464 -4.4632087 1.9367017 6.7497725 2.567513 -0.46008614 2.806832 0.6819589 -11.697392 3.7111645 -6.969563 -1.5231158 -0.8046008 -6.6956496 -4.100533 -1.3225902 -0.7766056 8.769421 -1.9632875 -4.5202127 1.3244374 -0.16875279 3.9376976 5.9072304 1.889663 3.7749853 5.429626 1.1549177 0.033535153 -1.3158166 -3.22125 0.5499509 0.70811784 -5.117904 -2.944928 -2.8659742 6.659776 -4.5115433 -0.62278295 2.953832 6.264737 0.88241667 5.3661427 1.2867186 1.2796097 3.3769302 -1.3849351 -3.5166514 -4.431927 -2.2261322 0.5944143 -3.1645913 2.593148 5.708956 -1.0425699 -0.55508894 2.0330765 -1.1113355 0.14905763 3.4459434 -1.8725879 4.5444508 -2.4627082 2.3086398 -2.270098 2.1644123 -3.919105 3.6578307 5.7258787 5.533391 1.3374476 -0.26007432 3.3832235 1.4625523 -1.1433657 -3.1698785 3.813318 0.5664964 8.625001 -2.4922702 -2.944079 -7.951343 1.9794223 1.5471361 1.2441158 3.984797 0.06799358 2.751398 -3.619645 1.243275 0.29053223 -0.09363896 -1.8350211 -2.3231697 1.5304718 -0.043514162 -1.5890126 -0.0037528016 0.6815623 5.896232 -3.2059414 -7.135411 -5.459049 -4.9105134 2.6912644 -1.8299005 1.9743598 3.1158695 1.9956064 3.822081 1.2075646 -2.7523646 -4.424582 -0.6323654 3.8669777 -4.95331 7.0980854 6.1552677 1.0694684 3.6452572 3.5532413 -0.8388028 -7.5162506 3.1569488 5.361097 2.1262758 -2.186569 -2.0973206 4.6885014 2.3929057 -1.6558976 -0.70713174 2.3328204 2.9664896 8.997617 -11.183456 -2.6041465 4.8254633 -6.8656163 1.6270218 5.6402435 -4.129657 -9.649461 3.1481025 -0.04769081 0.34605032 2.5240455 1.9836576 2.600635 -5.3451624 0.9685228 -0.3474436 -5.8704967 -3.4151144 0.33163893 -3.074288 12.350816 4.9131618 -2.8464801 -1.9548316 0.5685918 0.2768181 5.372573 -2.7949214 3.9389443 -4.948843 4.528768 -0.35528538 -4.230288 -0.23779194 5.435527 -1.360424 -2.8657806 -0.5246748 5.7486997 -0.22166394 -5.30599 2.502183 -1.7184923 -0.3891948 8.588318 -0.5490634 -0.92590415 -3.997049 0.7506662 -0.811132 -0.20200582 -4.422486 -0.29843622 -1.107262 3.8639922 -5.126545 3.1425421 0.9586443 -0.38793302 2.991688 -1.1159027 -2.3074064 6.557645 1.7195727 1.636218 4.8566904 2.368961 5.35825 3.3572328 4.936428 -2.370468 4.7582164 0.42417186 0.48357642 5.0751524 -11.332123 -5.1867714 -2.5092416 -6.710358 -0.5991787 3.339994 -3.315179 2.9144614 -1.4029257 1.6182195 8.395746 1.4356024 -1.1423812 0.0082087815 0.20649445 -0.23667893 1.9315021 -0.23193774 -0.42668712 1.0633343 -2.2833838 -0.6951295 -0.29903576 0.7396748 0.3734594 2.738647 -0.8750763 -6.0027556 0.16736653 1.7518568 6.942465 7.204779 -0.1977377 -5.227686 0.04959014 1.2123992 -4.2259736 0.25348556 -2.4180298 -2.0431585 2.275383 -3.359166 1.6936239 -4.3659916 -2.297154 -1.3564916 0.7863391 2.1216838 2.0545378 2.2180872 -2.7632337 -0.07976865 4.7152605 11.778543 -5.7978735 0.89512515 3.7075884 -1.7643582 0.26447272 -5.3417377 -5.1082067 -5.831256 5.8573475 3.5381515 -1.4653738 -0.07262647 -2.8334668 2.7654462 0.011807967 4.779525 2.9771917 7.000298 -6.680102 1.1741776 -4.9183226 -0.08731212 5.067401 1.0235798 0.96146053	Triadimenol is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O1 by a 4-chlorophenyl group. A fungicide for cereals, beet and brassicas used to control a range of diseases including powdery mildew, rusts, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, a xenobiotic metabolite and an antifungal agrochemical. It is an aromatic ether, a member of monochlorobenzenes, a conazole fungicide, a triazole fungicide, a secondary alcohol and a hemiaminal ether.
16617	1.0395784 2.295464 0.043666504 -3.40397 -0.62978333 -2.1704988 -1.624677 1.8670379 -2.1376927 1.5165867 2.2519085 -4.7731776 0.38193712 -0.35701075 -1.3007463 -2.1831148 0.23193991 0.35093334 -4.242729 0.08797842 -3.0955772 -1.7071855 -0.18856162 -4.522318 -1.6933265 0.693806 0.3678678 4.9074674 -2.9454346 -3.2962484 0.68042815 -2.6903398 -1.8808705 3.2962675 3.9831257 2.1766589 -1.6206957 4.6060295 -1.5857396 3.0048442 -0.73877317 -1.966382 -0.3373661 -2.5183344 -5.1558795 -0.882302 -0.10280284 1.6042205 0.60911286 3.7793958 3.392466 0.6857561 1.9726837 2.4064202 1.3451271 -1.991188 1.7174063 -1.5278924 -0.777542 -1.8415008 -1.5311886 -5.095608 1.7662933 6.0266604 0.94467175 1.2669661 1.511802 -0.3618528 1.7930244 -0.046171784 -0.30673438 1.3726906 -4.386415 1.2457817 -1.7014892 -0.38848823 -2.4922101 3.4358814 0.95139825 1.9499422 -2.7107825 0.19568342 -0.9097192 3.1256175 1.3265189 -1.1022649 1.2163715 1.5798752 6.726928 -2.7682638 -0.033280447 2.0282571 1.2514255 0.1488025 -0.14901529 1.0351663 1.090001 0.3196144 1.8872542 2.1490345 1.7191796 0.82146084 -1.7555947 -0.4983834 -3.626457 1.607121 -0.31657416 -0.66143715 -0.30693114 4.5231895 -2.4193282 -0.27111468 -4.67729 -0.48149645 -0.29382777 0.24429613 0.17563266 2.4390554 1.7423679 3.910762 3.854227 1.5428293 -1.809097 0.14475477 0.4828068 -6.5060854 4.643453 4.9258614 0.73742676 2.778278 6.5021486 -2.7803206 -3.3659346 2.9892905 2.7711923 -0.020118572 0.5808016 2.46199 6.98622 1.2801795 -3.5203638 0.24654277 -1.8832778 2.1745238 4.2676373 -7.5745096 -1.925172 3.5901086 -3.4943767 1.0441723 0.14133683 -0.2848012 -4.3477106 2.0576875 -1.2583809 -0.07124858 2.3477862 4.3767157 6.2226315 -1.5133153 -5.249815 0.7640377 -2.5566974 -3.9591742 2.245013 -0.69381607 3.7044578 3.8873608 -3.4400089 2.3379807 2.0389957 5.4214396 -0.7458466 1.6502273 -1.6533406 -1.736611 5.4579973 4.25472 -5.8069944 -6.685462 1.534328 0.48889193 -2.2251837 1.2241207 3.2457898 1.8763051 -1.513925 2.171688 1.1153324 4.385862 1.338159 6.0088205 -0.36939442 -0.77457905 0.36739787 -1.3360932 1.7336948 3.46978 1.6992127 1.2899555 -2.6345272 -0.21647793 1.2116593 3.4635782 -0.26923183 -1.8581841 0.9307804 0.63405895 0.3845771 1.8780019 -1.7628843 -1.7697217 0.73945653 -3.688983 -0.0038790703 0.80697685 -2.4448166 -0.9232596 3.1477163 -0.08359765 -1.4703006 2.0903018 -3.2166533 2.143131 -7.843305 1.0623642 -1.655276 1.4117756 -3.2519891 2.1311345 1.5648675 1.5717003 -2.7180774 -3.5301337 1.8939793 0.9344029 4.859707 -0.4450817 -2.0265758 -0.518409 -0.87966526 1.1934248 2.2588894 -0.78737855 1.6520848 0.30854878 0.9567742 -0.23833068 -2.1086612 1.4527369 2.8108294 -0.02209568 -0.48155385 0.24276777 0.37941235 -1.4475307 2.5324674 -1.7305325 -1.794041 -0.8245031 1.6682084 -2.1004505 -1.3942907 -1.6301297 3.3696206 1.3977304 -0.13032873 -1.4952042 2.274481 -1.3486251 -1.0673522 -2.9321096 1.3269664 1.4809558 2.3413427 3.1583478 -0.5171458 -0.88078415 2.213718 -1.3146964 -3.5105722 0.47499177 -1.5304451 0.15963644 4.250619 1.5763282 0.504981 -1.6663237 2.9814174 1.9925393 4.555965 2.0772486 3.9863265 -2.260414 0.9166794 -4.9113283 0.5776162 -0.075931385 0.8161935 2.599608	3-methylbutyl hexanoate is a fatty acid ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with the alcoholic hydroxy group of 3-methylbutan-1-ol (isoamylol). It has a role as a metabolite and a fragrance. It derives from an isoamylol.
57485956	1.6276722 9.009497 6.1460347 -1.6850106 -0.5573527 -17.299847 0.9142406 1.2629869 10.213781 4.594446 2.6319382 -5.351633 -7.4994483 6.883551 3.2760768 -3.390273 5.3405194 -4.9754853 -20.23731 9.306417 -5.776324 -14.078523 -10.932968 -3.7062142 -9.915745 3.470035 1.1889591 6.0394793 -0.14098811 -5.8622465 0.2959026 -2.3841574 2.6121514 7.486913 15.131692 0.20375761 -3.137364 9.23289 0.012976438 -0.78197473 -10.71783 3.060132 -0.1091509 -1.519556 -3.9500725 2.0117095 0.5859376 4.6281323 -2.3175576 12.505189 8.075791 -3.9222662 7.8321404 1.6411977 11.205439 0.97353035 -4.0101943 6.3802233 -4.9637237 -2.933081 5.2942014 -7.0876555 0.9797247 7.354589 -2.4096446 -0.9274754 2.895857 2.8392963 0.65614986 -7.2702355 -0.37364712 4.5035377 -8.255393 3.2805495 1.5853759 -3.63206 -11.771873 9.906725 -1.4650503 1.5529066 -4.422323 -7.0933867 -4.469042 0.2849868 1.6569953 -1.1402769 10.1173935 3.6052394 7.1849236 -2.0504382 0.025708556 -0.39793378 0.09625061 0.15393949 -2.1958127 -0.8529682 9.810293 3.1987042 0.5180419 -2.3678546 8.694551 0.7424479 -11.305004 -0.5617169 4.8606815 2.8650904 1.5376064 0.38098943 3.4850476 5.4341965 -6.822503 3.993054 4.3658867 -2.2469947 15.178005 -5.961812 -3.9621148 -0.12750211 8.978162 6.2939243 9.7549305 1.5898545 -14.50101 -2.0151587 4.948321 -16.317345 11.851416 8.214595 -7.378597 8.427052 -0.21469015 3.5917532 -10.114696 11.823876 19.338127 4.121191 8.32675 -2.0615191 14.304916 10.462719 -5.29662 0.9988355 2.8409598 3.3642893 18.065664 -7.8102217 -6.598328 14.64568 -9.774866 2.4210424 7.7167983 4.4686265 -10.71738 0.8621859 0.430832 6.916626 14.6551 10.171754 15.212899 -3.6966982 -12.467991 1.5623696 -7.8281174 -2.4607852 3.4742186 -3.3768797 23.564487 4.6652894 -10.414166 0.37866375 7.8709435 10.353073 7.0858855 -4.0862074 -3.6987612 0.13377817 12.007786 9.016956 0.9523264 -0.48189396 -9.414282 1.4679224 -8.98522 -0.34533238 1.4092717 -2.5221078 3.9624426 -5.6196513 2.9155352 -1.3042973 5.989884 7.1368766 1.6409899 4.715875 -0.5413937 6.0244303 4.3749537 -0.0692551 -0.7116654 1.0851797 -1.9603382 -1.1232516 6.062485 12.086635 5.555984 -0.37123042 -0.3251903 0.78297734 2.6467986 8.988987 1.6669481 -1.9351387 -7.6656594 -4.4330945 -4.616578 4.2609067 -1.8058239 2.885962 8.030931 -3.2716913 -2.5383308 -3.8323581 -1.0668005 8.575689 -3.6469889 -9.988975 -7.1312795 1.8429836 3.6820784 2.0636306 0.8492409 3.0379627 2.2995253 2.919012 -2.5919385 -1.4615071 10.296925 -1.044547 -10.411046 -5.5005975 -1.4515151 -1.8518701 -3.0229492 -1.735991 8.979908 1.1575828 -0.48270896 -3.9168046 -0.59997493 -1.677864 2.8721926 2.2554295 -4.9343376 3.5422819 6.031224 7.4899106 -1.011559 -12.126825 -5.3907995 2.499369 -6.1468697 -3.7863693 3.6145318 0.25009432 3.6455867 -4.5693536 5.2377453 2.0481837 5.8111205 -2.9011273 1.5909904 2.6285703 1.6380421 -0.40056008 13.71895 13.543959 0.581774 -6.8079834 3.865967 5.550267 2.6859765 -4.8946505 -2.855599 -1.0210338 7.407497 -8.264665 -4.7744846 -4.2652445 8.959263 3.4391487 5.215994 -4.38521 15.18745 -1.0256602 3.0694914 -11.544798 -2.741734 -1.6275779 8.702534 5.7889576	Sucrose 6(G)-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of sucrose 6(G)-phosphate; major species at pH 7.3. It is a conjugate base of a sucrose 6(G)-phosphate.
13984470	-5.4850774 5.1510763 1.7411168 -2.1258218 -0.30071756 -16.615322 -6.6518674 0.78931344 6.023893 2.3518898 9.443865 -13.059497 -4.3542356 18.76619 11.043615 -1.4963621 8.275098 -3.6155872 -24.151466 11.72149 -5.5798764 -10.976098 -2.2588181 -8.218513 -2.9641635 0.7496955 -1.9880542 11.446409 -2.516595 -4.452814 2.0503397 -1.3577449 7.070441 8.653996 7.7787404 4.7524805 -2.445086 6.5755477 3.674925 -2.7950423 -5.6962147 3.5527549 -4.469098 -8.438272 4.246523 -4.249749 8.801447 -3.4880764 3.6515224 16.21211 9.822531 -3.3912501 7.2619214 4.6233563 5.4321423 3.118339 -8.107429 -0.87301177 -5.7072887 -2.8847818 -3.1422272 -6.715034 -4.0280395 4.7181115 -1.4172311 -3.485313 3.0138066 3.859693 -1.2087038 1.8423288 4.6883574 -0.0988555 -4.0164948 3.8571472 -3.149906 -6.585831 -15.48165 17.878492 7.769129 9.328382 -2.647972 -8.787313 -2.0002465 1.1942073 4.2253737 -1.5706236 1.30444 -2.5594378 14.91729 -6.474023 -3.070328 -7.693099 -0.08992086 -0.2337297 4.0587153 -1.1477234 5.7952604 2.5665913 -2.8908885 -1.0749438 2.838885 -9.209797 -13.10988 -2.3034232 8.529624 4.726217 0.23523414 -5.9753265 3.8889139 1.3476278 -7.951465 1.1464518 -1.1687338 -1.4918638 14.544048 -7.403516 -1.903567 -0.02685862 7.608907 9.664339 10.419777 1.5071402 -9.4572315 -4.235006 10.628501 -16.193932 12.434205 8.663509 -12.576675 4.944349 1.9871138 3.2683954 -12.914179 6.725866 20.757488 9.030385 0.77040476 -4.7686877 9.605316 14.752735 -8.592371 -3.2215493 -1.1810693 6.5768547 20.326952 -9.795506 -4.917802 5.9969025 -10.937181 2.3239338 13.7329035 -1.5320919 -19.852709 4.4618673 -5.057034 7.492302 13.958674 4.6155787 8.606842 -10.753038 -11.485677 1.4782798 -5.2386913 -3.6628137 15.241295 -5.447079 22.42058 9.025267 -6.3638816 -4.063221 4.398201 7.382689 9.593832 -4.6756353 1.7497733 -0.31330657 9.815344 7.0456796 -5.5446634 2.960476 -0.6787625 -0.9339849 -13.239192 -4.2089133 5.0868387 -5.1419306 -5.1993136 1.1335912 1.3605136 1.5965871 6.7179375 -0.18277177 2.2384574 3.5544138 -7.0480733 2.3932507 3.6181664 -2.842359 -0.7966015 -1.572873 3.381693 -7.24706 4.7724943 8.386335 0.7297205 -0.7792527 -4.4104166 -1.2560515 4.0076146 6.2244883 -2.5383496 5.3987947 -3.4437182 -1.9689506 2.40447 4.82433 -1.654987 7.486808 1.2086174 -6.450949 2.3119335 -10.326033 -6.0797834 1.5383658 -7.362654 -6.3374987 5.4954596 -3.0752206 4.232932 -5.1095924 4.3687077 11.877561 3.5888124 -2.7294867 -5.7609334 -0.022209989 2.7870374 1.1636297 -5.9782257 -4.616854 -0.9890728 -8.198891 -6.0831747 -1.2241337 5.682039 -0.63593125 5.3064365 -3.6848273 -3.9548109 0.62262654 1.2391524 7.4193172 3.8235798 2.4999104 -1.009001 2.8993964 2.083076 -12.018949 -0.9363545 -5.895935 -3.9634645 -8.581881 -4.10059 5.9977183 -7.5886264 -1.4890622 0.47209948 2.3778138 3.661112 5.5066905 4.972862 -4.36709 0.28206885 11.974941 17.392876 3.8787136 5.17863 2.915164 6.18475 0.60909086 -9.715965 -8.98572 -6.9211364 7.072058 11.664479 -8.249217 1.8855581 -2.3483503 13.254809 2.9514418 1.4668877 -0.774798 15.676574 -3.750369 5.7018914 -9.350699 -0.046875514 -4.2858677 5.4618316 7.3682933	Tricin 7-O-glucoside is a glycosyloxyflavone that is tricin attached to a D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a dimethoxyflavone, a dihydroxyflavone, a monosaccharide derivative and a D-glucoside. It derives from a 3',5'-di-O-methyltricetin.
86289144	6.5248647 19.687178 5.2691007 -11.848793 3.125852 -22.94682 -3.9227886 11.338796 -3.2229807 10.3131695 14.870736 -16.45328 -0.5776411 1.8091154 -0.14171241 -6.976889 5.170341 8.859541 -32.41952 8.339842 -13.307648 -13.534406 -5.6208763 -23.6787 -13.436962 13.7224 1.9187952 21.33519 -10.451176 -12.821408 1.6154107 -8.166849 -1.8012455 15.122896 26.60649 10.897142 -7.1536984 29.294058 -2.5284138 10.724712 -10.387178 -13.112224 -5.966261 -8.681606 -23.555927 1.6655065 -2.587493 8.422463 -3.7385206 19.32214 21.52994 6.4558053 16.79803 11.35923 18.73437 -14.218963 -0.6386962 1.831985 -5.167598 -9.715432 0.85810786 -24.542166 4.4450493 30.203964 5.9128895 2.9988055 1.7112441 -0.60174525 10.34762 -8.625343 1.503053 1.1567063 -17.866524 14.157203 -2.5425687 1.1286457 -14.382413 19.34518 4.443698 5.9139743 -14.653743 -7.299813 -1.1286516 14.637078 3.8489096 -0.9203285 12.991157 7.68167 27.677443 -15.8013115 3.9250813 8.345619 13.14585 -2.0226352 -2.5854018 -3.39415 12.912987 -1.4421128 13.212115 10.019209 17.085335 9.81506 -17.986423 -3.2127028 -13.409339 8.63693 3.734872 1.8258468 9.4745245 20.716612 -14.411913 8.966048 -15.4377575 -3.59168 9.178144 -2.9753098 -8.441305 9.7127695 17.945707 19.64085 28.380747 6.384098 -19.772665 -1.9351422 12.503131 -38.682335 24.59577 27.672182 -5.5931177 21.353842 22.009047 -9.380302 -14.884233 16.51303 28.689482 -3.7080705 14.259368 2.939739 33.00035 10.475545 -13.5499735 1.7379615 1.4962815 10.404952 32.737045 -33.22594 -12.110421 30.631287 -24.007248 4.1523523 13.167859 2.3191607 -22.857382 5.2575393 -9.664964 11.242363 21.945383 26.759754 39.2364 -7.378282 -28.57534 7.228254 -17.982908 -12.492177 17.159582 -1.7068495 27.515842 20.722324 -17.097425 12.030872 14.501535 23.79804 2.6658204 1.6780431 -5.254968 -0.6760848 33.285812 13.7682705 -19.361223 -18.97915 -3.458535 3.615885 -13.949669 1.9086226 15.903067 6.1256905 0.10478171 -3.7355824 10.355969 12.895126 7.8725367 29.156792 0.93950796 -1.2031503 0.010876685 8.226462 7.4825525 12.329434 5.933626 3.683308 -13.48846 -2.8020568 12.048237 12.574748 9.2395315 -9.685418 0.89697987 0.49262244 4.349895 9.427565 -6.4168477 -0.8510181 6.047227 -17.10615 -1.3246062 1.0854619 -11.427194 -2.5945127 23.52748 -9.300126 -10.698979 9.152611 -11.136599 14.8387985 -34.823723 -2.0161133 -15.793558 1.8669684 -8.983569 12.184111 5.099511 7.7958274 -9.297336 -8.244921 0.10281988 1.394413 29.96158 -3.1188855 -15.829097 -4.2398815 -3.9415836 -4.1223636 5.137655 -6.049741 11.577009 5.966825 0.6788281 -7.4161043 -6.023833 13.933914 13.937568 -0.5986101 -4.9848285 5.325955 8.167002 -0.20231637 11.007087 -22.733397 -15.655308 -3.8768532 0.43434575 -12.786856 -0.492347 -8.819447 14.112066 -2.2516499 6.9662986 -10.252663 17.306664 -8.623725 -9.646204 -3.3656244 4.9344015 -0.41606376 10.826399 31.555746 -9.287391 -15.903687 16.894743 -4.4606037 -5.220757 -3.8689144 -9.206118 -3.7626553 20.161495 3.0456336 3.1661608 -10.204488 15.427098 10.246845 15.429018 -1.6434162 19.925966 -3.0197592 9.472845 -18.144764 5.628547 -0.66710806 11.632337 11.650668	1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
44237187	-1.940659 0.32277554 2.5798736 -11.778182 -0.7905396 -12.795477 -2.2586577 6.1320543 -2.3144064 0.047876813 11.027429 -10.741557 -2.2234402 9.670571 6.439364 -5.909735 -1.0144922 -0.48627055 -14.288614 10.584958 -12.437798 -11.038468 -8.4387 -9.18912 2.3288455 2.1701758 0.5023086 5.7751946 -3.2040038 -1.7861835 1.1505945 -5.717766 3.0216208 2.1939192 -0.0058842897 5.1536303 0.30125478 4.0518904 1.2087394 1.9907272 -5.5065136 -5.6825647 -3.3890512 -4.243379 5.0481863 1.4905547 10.6459255 -6.504546 -4.5450015 9.870351 11.874055 2.675633 5.6790295 10.985663 0.34719077 3.7072368 -1.4191413 -0.75230616 -6.6779118 -1.4761511 -0.064416334 -2.7507834 -2.9292228 -0.3649073 -4.151632 5.1547894 3.933432 -2.4149423 -0.9179715 6.9161797 5.215653 -2.819699 -6.1773314 -3.4636304 -10.919154 -5.095549 -6.071471 6.1216054 10.363151 10.137393 -3.6203222 -3.4283068 -2.5817797 -2.6351502 5.246142 -2.4976814 1.0429846 4.6404986 8.686204 4.107655 -3.7479842 -2.4538774 -5.448164 1.4925603 -1.1910446 5.2087717 7.386756 0.9011778 -6.823843 4.9407268 5.4637823 -4.723036 -10.281942 -3.7132206 -1.3941282 -1.8061696 0.65763944 -4.3620353 2.5462792 1.0634323 -5.817136 -3.054698 -3.7671883 3.1957126 6.733132 -2.3579679 4.863313 1.033933 3.659781 8.067802 9.075684 -4.2916055 -8.7109785 -2.6980927 7.281885 -7.1058335 7.910449 5.6918483 -3.4874012 -2.2636356 9.792992 -0.121101856 -12.102287 6.789416 11.412479 7.836372 1.7695527 -8.640485 9.086602 3.8170865 -6.3917985 -1.2010429 -2.5366096 4.1622877 15.484397 -12.702228 1.2336115 4.682974 -3.418508 1.3577733 6.6954794 -2.448025 -12.466568 -2.0715146 -1.6086814 1.8461436 12.1149435 0.5635733 -3.3894787 -2.161402 -2.9725835 2.1824167 -5.419734 -3.9386935 9.618271 -10.854079 12.136411 4.0424685 -3.3170235 -0.864245 3.1808417 3.4417958 9.351183 -6.897866 1.6796358 -3.0797462 10.929809 2.4327834 -7.314982 -3.0094512 7.4227633 4.070416 -6.3885717 -1.3542465 3.9707246 -2.5858638 -6.16587 10.674141 1.6568443 2.7732236 7.484469 3.7314022 0.7688751 0.085086286 -11.116199 -5.7876015 -0.51777804 -0.8344012 -0.7921616 -2.9454153 -4.575975 -14.111664 5.757796 3.642056 -3.4885612 -1.9156903 -2.5295463 1.423833 2.595653 5.934838 -5.2913146 6.8732104 0.73388493 8.599166 6.2665915 -0.6141515 -7.1151285 4.5035706 -1.2524215 0.4266718 4.0935903 -2.4095798 -10.336067 3.2715466 -9.244858 -4.9482837 10.197395 -2.3366728 2.657645 -2.328848 1.8914328 14.559245 -0.17799401 -4.167577 2.2210805 -1.9842703 0.560777 0.45487842 -1.8897398 3.2077088 4.482434 -4.946924 -4.697821 -3.5736482 7.320484 -0.87267625 5.647978 0.48371097 -7.704233 2.9014277 -1.1864245 11.035489 8.683988 1.7510026 -12.207168 -3.2066524 4.337516 -12.507452 11.965896 -4.9943805 -1.7032255 -7.0754986 5.923745 0.93392223 -3.798659 0.83290076 3.6367579 5.0820823 6.3036838 4.1265035 6.431318 -2.3935587 2.146435 13.865331 16.639288 -5.2999215 4.9022613 2.4541306 0.36019754 -1.8765101 -10.2124815 -7.334924 -15.174423 6.552408 13.467855 -5.4430285 7.2136526 2.235987 8.399464 -0.12166825 11.004081 -1.9791894 8.6623 -6.9055634 1.3512084 -6.585474 -1.282469 1.8735852 9.105794 5.4521875	Thyroxine sulfate(1-) is conjugate base of thyroxine sulfate having anionic carboxy and sulfate groups and the amino group protonated. It is a 3,3',5-triiodo-L-thyroninate and a phenyl sulfate oxoanion. It is a conjugate base of a thyroxine sulfate.
21843	1.07112 1.9322345 -0.97076064 -1.153473 -2.0099843 1.2243884 -1.5589277 1.0180277 -1.4528562 1.196507 1.355918 -0.538862 0.27726957 2.1228023 -0.14468315 -0.053875566 2.6052315 -0.6332271 -0.75570154 1.3967054 -1.7661289 1.25406 -2.7327826 -1.6946973 -1.5804888 -0.79818726 0.026841242 2.6470745 -0.814275 -0.781594 -0.368734 0.06438452 -0.5084821 1.3542149 1.7003331 -0.70597714 0.77944946 0.5476852 0.21125929 -0.65243554 -0.8679892 -1.3234992 1.2415141 0.32487044 -0.2060459 -0.0051342547 0.6976416 -1.9335426 -0.74612606 -0.5457468 1.1355797 -0.24985479 0.28547058 -0.13947289 -0.51801497 1.2324115 -1.1373334 0.7208848 -0.52583194 -0.27926406 1.2307954 -0.08813939 -1.0189513 2.5117416 -0.14339077 1.1138611 -0.32234037 -0.6533213 1.3157772 -0.3704524 -0.080884814 0.4756286 -0.19021857 -0.5631133 -0.137128 0.10878653 -0.38482818 2.6883543 1.6747262 1.7510996 -1.8600287 -1.071568 0.6772095 1.9594725 1.1932412 -1.5856216 -0.28458074 -0.5936223 2.7415876 -1.5526879 -0.75759256 -0.08920133 -0.3299051 0.30713302 -1.4941592 0.96076953 -1.1891878 -0.9911893 -0.907493 0.7617773 0.87166905 -1.3971015 -1.1575544 -0.29457062 -0.26174936 0.6417592 -0.0039800704 -0.83586276 -0.4228372 0.98525864 0.26882297 -0.37464887 -0.5602954 0.39021766 0.32056034 -0.55230963 -1.5576015 -0.72824943 1.705943 0.8848053 -0.760338 -0.1634328 -0.36141077 0.6749617 0.5396476 -1.5130963 0.2785433 0.90858537 0.25460923 0.3832232 0.20284373 -1.8888097 -3.2508712 1.5153213 1.0343549 -0.40237045 0.87539256 -0.36786002 1.3563175 0.10352891 -0.24975675 0.47893304 1.2061797 1.1258727 1.2096658 -0.20300652 -1.859721 2.348302 -1.0241027 0.5453861 -0.30715913 -0.29222995 -0.74874413 0.65872526 0.041182652 -0.14882141 -0.5823485 2.0029922 1.2619883 -0.602601 -0.52171344 0.15870364 -1.6939894 -0.37563428 -1.1779066 -1.578069 2.0199842 1.2945306 -0.6242831 0.24866053 -1.2008499 -0.70803434 -0.12654188 -0.70779073 0.55986005 0.2790941 0.31194785 -0.073823035 -0.110734284 0.86874676 1.0752265 0.30890355 0.03650397 0.43758893 1.478796 -0.49487317 -1.6233335 0.5518322 -0.090825796 1.0237706 2.2065558 0.45542327 1.1658138 -0.6370739 -0.280518 0.81918144 1.1072164 -0.30614936 1.3908645 1.0280625 1.4404149 -0.1508337 1.0639739 0.12185042 -0.14157367 0.11143634 0.9814564 -1.6475126 -0.14673585 1.2541614 0.8400794 0.50249314 0.29003623 -0.14151005 2.060837 -1.1032436 0.7195438 -1.6114836 -0.10941461 1.6394883 2.0025456 -0.57486546 -0.19668815 -0.87848127 -2.3155324 0.07224958 -0.88619506 -0.9170221 -0.46691272 0.6834159 -0.28943494 -0.6133278 1.8570111 -0.5331294 1.0313351 -0.040823013 -0.29496402 0.3055005 0.5533793 -0.83540875 -0.10882823 -1.8692466 -0.8833288 -0.7518553 -1.9055071 -0.22727838 -0.01981503 0.14314009 -1.6490775 0.12814397 1.738789 0.91344285 2.1464188 0.14087124 0.32362428 0.8233807 1.3203999 -1.1621383 -0.5738318 -1.8713595 -0.6006377 0.75811106 -1.9026793 -0.37920767 -1.661657 -0.37665516 0.07958761 -0.9017301 1.2693311 0.82833695 -1.7664196 0.31864393 -0.46975434 0.76585996 0.8967399 -1.958724 -0.32616606 0.8442821 -1.1446121 -1.8642619 -2.7336988 -0.25564092 -2.199595 1.1018455 0.6460226 -1.2519045 -1.4138387 -0.2705721 0.010969594 0.34951222 -0.09891104 -1.0766335 2.1817913 -0.08536799 0.42314878 -0.30296546 0.3751839 -0.32855943 -1.0471807 0.5643648	1-vinylaziridine is a vinylaziridine that consists of aziridine having a single vinyl group located at position 1. It is a vinylaziridine and a member of 1-vinylaziridines.
90659076	6.55606 5.4833074 -2.6478908 -5.1249466 -7.1388655 -6.525574 -5.2921734 -0.4704583 0.22526291 9.394399 7.384848 -7.7908106 -0.42708206 10.755585 2.0316596 -0.33895084 8.76349 -2.7848444 -9.0545635 4.125944 -7.9095306 -9.151669 -9.366808 -4.6536965 -9.361177 2.031143 2.0835128 19.434025 -1.2396158 -6.137493 0.7897145 1.6783916 -1.5623107 6.315191 13.545337 1.720006 -1.7318424 3.973964 -4.503443 2.021772 -4.744175 0.586801 11.252881 -2.7654507 -2.9834263 -2.4317608 3.9625354 -1.4516555 -2.3569348 6.2769 7.8172216 -4.3526974 6.0024037 2.2142758 3.7310321 5.488709 1.4325824 5.0964923 -1.3285518 -1.7409871 6.0069485 -8.494705 -2.8777952 10.921158 -4.189582 0.07744393 4.182339 2.7 4.269112 -4.0424805 -2.5576563 4.1544156 -8.650431 -2.3975422 3.2694073 -5.9389095 -4.391387 11.279624 5.60317 2.5902436 -5.019886 -3.2977614 -2.5325494 7.9040465 5.2224545 -7.296469 4.1345997 -4.3254976 13.99921 -5.1333847 3.231689 -2.337583 -1.8979328 2.1088848 -3.3505151 5.688287 0.17510217 1.52382 -3.4183273 -2.739588 3.0821807 -10.69769 -9.656739 -0.5754294 3.8367825 4.755289 -8.84639 -7.303039 -4.0248923 8.380692 -8.709013 2.6946073 0.7315175 -0.76688194 6.4166894 -7.2032785 -1.9108332 0.41043282 7.649508 10.45812 5.22615 2.9269981 -1.2848549 -2.0932891 7.0317583 -14.074033 11.944783 7.35701 -5.4742274 8.735653 6.0993214 1.1612549 -13.677736 3.2487078 10.613844 2.9393866 5.064864 5.184915 13.8041725 9.217518 -8.671881 0.31638598 -0.37439707 7.9053283 1.9689397 -10.4980135 -6.3510275 6.164166 -6.231271 0.41409743 -6.0501575 -2.6742606 -10.318918 4.390412 6.382313 -3.93267 7.2023053 6.210018 9.360548 -4.967965 -9.9765 3.1806726 -6.73313 -7.153086 -11.176245 -3.946136 8.290847 4.035848 -5.7294455 -1.3098354 -0.44268715 6.8774347 1.0422992 3.3179007 -4.530058 -4.7329693 1.9200569 11.757808 -3.483574 0.0009957403 -0.8406954 6.2059507 -9.136448 -0.61956227 5.9549885 0.5631323 -3.1362019 0.78699553 2.6971412 4.302362 7.527357 10.13093 7.5167556 -7.26704 1.0552785 2.6031988 9.433575 0.82251066 2.7948573 4.7384624 2.893103 0.9936639 7.541169 9.504476 3.4781246 5.141609 5.243488 -2.0798478 1.7297847 6.2243648 -1.2813773 -1.5211169 -5.561704 -7.0931306 3.8715026 2.5699644 1.6136904 -5.3249664 0.57160157 1.7697395 5.5731554 -3.8014958 -6.1388807 2.4748015 -2.6248813 -6.301668 -3.3111544 1.3505995 -1.5695797 5.747806 0.34527475 -0.16096294 3.9096615 -2.9977398 4.5538745 2.9422288 4.6290927 -0.8593631 -0.84224284 -9.816837 -6.094357 -0.87359214 -4.8705935 1.7875936 -5.474203 0.661505 -0.17329158 6.317852 -4.1469207 -3.2957058 4.50237 1.8282249 -1.9811196 3.3344 -0.5603473 7.10308 6.7704864 -5.449088 1.1903914 1.5675673 -7.1887994 -0.5899967 -5.346529 1.2745231 -6.2617507 -1.0851438 2.6165385 -0.3008922 7.533493 -0.4162087 -2.4399674 -2.7831888 -1.9928262 10.055995 7.9790115 -0.9781907 -0.69995433 -1.2167306 -1.971922 -7.332768 -13.205954 -0.81740254 -1.4007744 -0.07345715 2.618127 -8.892812 -11.004852 -2.3283823 12.241522 5.1358013 6.448296 -0.36326653 13.337015 0.1733346 -4.6524663 -15.04463 0.9386846 -2.3713543 2.166309 6.418429	4alpha-carboxyzymosterol(1-) is a steroid acid anion that is the conjugate base of 4alpha-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3beta-hydroxy steroid and a 4-carboxyzymosterol(1-).
11757884	9.027671 10.8429575 -1.3060913 -2.4296656 -7.6398396 -12.585919 -4.5332613 1.0959865 1.9737074 12.21969 6.275237 -9.189463 -3.2247977 16.580086 2.8497076 -0.75373375 16.560541 -3.4301324 -16.356743 9.590556 -11.417247 -10.543243 -11.150728 -9.262021 -13.414734 3.1370926 3.8779776 21.374594 -1.4662638 -5.1719937 0.92187583 2.8534493 0.8762676 12.713859 20.746977 0.7190554 -0.7528935 5.9214516 -3.881532 1.8803672 -9.005828 0.099015296 10.33856 -1.2281637 -5.175146 -3.296616 3.8113358 -0.023403034 -3.256531 11.212962 9.730676 -2.076148 8.0762 1.4687148 7.6427507 7.9592075 -1.1987724 7.6658134 -0.30777475 -1.9634923 7.2012568 -11.018587 -3.3824916 13.630311 -3.221143 -0.18294503 4.097098 5.2384915 3.511723 -8.447902 -0.53822905 5.2883673 -9.957257 0.60463464 4.537402 -7.5579343 -11.081194 17.950264 6.4097414 5.3474035 -7.5448003 -4.930406 -1.9471337 12.2727585 6.2043223 -7.6724677 5.5793033 -3.7583153 18.678179 -9.03658 3.6548436 -2.920604 -2.4388304 4.1516113 -4.636906 2.698409 1.9835674 2.4606202 -2.919038 -0.34798652 6.979199 -8.227989 -12.923596 1.2275951 6.7798343 7.533223 -9.218614 -1.5913951 -1.8210567 10.6434965 -11.420127 4.4115763 0.9867483 -4.5600195 7.510949 -10.196563 -5.33087 1.4513013 12.856649 13.89182 7.5775356 3.8622446 -5.82809 -4.5425625 7.8831177 -19.403938 16.765526 8.976884 -9.627883 13.287808 5.4883842 -0.87891394 -15.808954 6.58852 18.341883 2.5862024 6.7192025 4.855271 15.587425 11.89998 -11.093609 -0.6327864 5.427169 10.136181 11.991898 -10.719513 -11.716621 13.747896 -10.691324 1.3704333 -0.936069 -4.2472286 -12.302678 7.550273 4.4895854 -1.8640716 9.087481 9.21039 14.9354315 -6.297198 -13.159997 5.0658193 -9.06459 -6.727359 -8.413193 -2.0245533 20.290417 7.817341 -5.9191623 -2.8147936 0.60542476 10.860793 2.8157108 0.8173756 -3.1451569 -2.799104 5.755552 12.224581 -4.9789186 3.4673362 -1.4957434 4.127053 -10.736774 -1.0935864 6.067097 -1.7345377 -2.0490723 -4.197948 3.770078 3.4474742 10.964652 10.137447 8.051816 -4.037909 1.6890975 7.8119407 7.948748 -1.139786 4.7045116 6.2510395 4.223845 -0.16531873 8.808875 11.44142 3.996798 3.2677085 1.2410526 -4.194583 3.253393 5.708705 2.7364454 -0.6644079 -5.8334904 -6.405463 2.4214911 5.5240555 -0.09050521 -6.3370233 3.778577 -0.5006335 4.410679 -4.533055 -4.773998 4.0652 -6.490557 -10.341441 -8.845738 -0.0044876933 0.5882786 7.3426337 1.2705739 0.93902063 8.172928 -0.7478229 1.9015462 2.8858001 8.8266115 -0.41608322 -5.1592736 -12.571522 -8.312368 -6.288335 -5.5748916 -0.4446405 -2.9583097 4.592822 1.9913702 0.7758383 -4.95687 -3.7818024 6.438634 6.7203207 -1.7502831 6.7545013 2.5479121 9.87337 8.040221 -11.611929 -4.0866613 1.6996228 -9.262094 0.39802706 -5.4417677 -1.9950004 -7.9112144 -3.7401361 8.070435 -0.6828924 10.225233 0.75024325 -3.7429953 -2.7557395 -1.3676881 9.877169 10.258884 4.0535784 -3.9543648 -1.1028148 0.45159313 -6.2429976 -15.016203 -3.0199387 -3.8854125 -1.0352296 4.8232837 -9.449115 -13.715761 -5.867972 15.254702 8.510165 5.2505236 -2.2983267 18.745085 0.18466862 -1.0645217 -17.816381 2.4160318 -2.8122334 3.855018 6.8094654	Calcidiol 25-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 25-O-(beta-D-glucuronate).
23844017	-0.6995125 4.2670875 -1.2531325 -2.2554705 -1.8860627 -5.6771398 -2.7033556 2.818152 -2.0043435 2.9138439 1.8179592 -3.55986 1.0536053 2.7258134 2.053127 -0.7304195 2.587347 -0.8151252 -5.0393925 3.7116537 -2.871816 -3.6934433 -1.3117194 -5.974867 -1.291978 -1.0535511 0.18628554 4.797086 -1.8615398 -3.7223315 -1.5569314 -0.9298871 1.6875066 3.1207478 0.5987262 3.6879559 0.60009867 3.0914629 0.86646754 2.4907272 -2.9116027 3.4859512 1.2053638 -2.2302804 -0.9109885 -1.3866786 3.1489193 -1.8135766 -1.5892383 2.270015 5.8121786 -0.36933383 2.017895 2.6553686 2.0089877 0.13326222 -2.1607368 -1.7591279 -1.2669479 -0.013631269 0.09814117 -2.0100746 -1.158249 2.7163908 -2.2911222 3.248643 0.76615 -0.7735938 1.0699885 1.93788 2.768278 3.53444 -3.164518 0.43696988 -2.5030158 -2.3329241 -5.7393513 2.2975817 2.922822 3.9863515 -0.82868916 -3.30728 0.32436976 0.6777756 0.7356639 -2.5113978 -0.87710595 0.27978307 3.7638967 0.29480472 -1.1788119 -2.0099726 0.4448787 3.4981024 0.21863009 -0.37556922 2.0740042 -3.119687 -3.8906097 -0.9583479 0.64960146 -2.8183937 -4.6815104 -2.4496145 0.44818223 -0.08847654 -2.1381698 -3.0023394 0.3209742 2.3179915 0.34038436 -2.8530183 -3.2985528 -0.47369856 1.7865373 -2.0568593 2.6268911 1.8231622 1.3699158 3.2867305 0.53146863 -1.1556522 -1.8544663 -2.411086 3.2087822 -3.3611228 4.059773 3.92848 -1.4264431 0.53546345 2.9678545 1.248817 -6.5070176 2.2490656 4.745454 2.8673508 -2.0594354 -1.8926821 4.75373 2.6956234 -2.4313266 -0.5383187 -1.531949 2.7971702 6.880954 -6.704032 -0.9891952 1.0600786 -3.456461 2.8172827 3.2859607 -2.7429588 -6.5414414 1.3814516 2.243516 0.8448876 4.500305 1.5524426 2.6884565 -3.5534778 -3.6034677 0.33454648 -0.774106 -2.3682632 1.2320051 -3.334891 7.0570292 3.5175595 -3.8670285 -1.2480057 0.025613308 -0.26956195 3.6665723 0.047820985 1.4937845 -1.7431507 4.779978 2.2948282 -2.278037 -0.7104273 5.006706 -0.89463747 -4.933119 -0.6912079 2.8110878 0.06470771 -6.6006155 0.86174244 -0.055586055 0.30910996 5.1731277 0.2943852 1.6490573 -0.96687233 -3.6777043 -1.2749486 4.649441 0.661463 0.22583273 -0.73515207 -3.1585228 -4.180812 1.0242665 3.3888721 -1.3048434 -0.6142677 2.6577287 -1.1557235 4.2811995 3.5395975 -0.5624892 4.0384183 0.49285275 -0.881104 4.9210463 0.33062497 -3.390511 -0.22790521 4.093129 -1.3729095 0.8728104 -0.31672752 -5.590214 0.9381947 -6.0246 0.98349154 1.6189293 1.9586695 -0.53801894 -0.59039026 1.5680764 5.616732 0.11352229 -2.969026 -0.60085046 0.72621405 -0.19771805 -0.6571085 -1.4647039 -1.3869654 0.50452673 -0.72882557 -1.3790815 -0.17471012 -1.211067 -4.012001 1.5533193 0.18038054 -3.2419116 0.24822679 2.4342046 3.6137762 0.98368263 -0.118116535 -2.0465026 0.47014856 3.0276682 -2.9353075 1.4184499 -2.661296 -1.2651247 -3.1646304 -2.7163348 -1.3310472 -4.925669 -0.1197253 0.46820557 0.4870916 0.45019662 0.3339117 -0.987863 0.2671458 1.9056953 5.7333646 5.0610447 -3.270006 0.015796348 1.7432665 -0.7575817 -0.6876034 -5.614221 -3.0905235 -1.6016713 2.0146356 0.9486926 -2.961017 2.2206671 -1.1450208 2.1827452 0.05271872 3.5422757 -0.28609902 4.120608 -1.2633959 0.36111653 -3.60911 1.2603729 -0.36809087 2.6829205 4.2934003	3-[(1-carboxyvinyl)oxy]benzoic acid is a dicarboxylic acid that is benzoic acid in which the hydrogen at position 3 is replaced by a (1-carboxyvinyl)oxy group. It is a member of benzoic acids, a dicarboxylic acid, an aromatic ether and an enol ether. It derives from an acrylic acid. It is a conjugate acid of a 3-[(1-carboxylatovinyl)oxy]benzoate(2-).
49859698	8.176866 24.534456 5.525582 -10.219584 6.2365923 -26.313166 -6.319129 16.639105 -0.07633823 18.00835 21.451889 -17.193306 2.6795254 9.38376 6.765313 -10.513064 11.022476 4.7349796 -39.9017 14.442407 -19.203089 -17.844105 -18.079062 -23.078403 -19.185196 11.240192 5.179204 25.986555 -10.7352495 -17.750967 0.16633913 -3.3485277 1.8180088 18.977024 27.984085 12.523658 2.9934134 25.805868 -0.49489918 6.6241593 -10.39102 -6.2864 -6.3004904 -9.327965 -25.30725 2.4797597 6.7536707 1.9684544 -3.995777 12.68264 24.925924 3.310495 17.695677 15.160461 19.542263 -10.438975 1.2926282 -0.38969472 -7.2247887 -16.58097 4.6596756 -18.89361 10.207551 25.813528 -1.6737969 -0.23372257 6.18791 0.7241028 9.269734 -2.2767813 3.1040807 5.904951 -23.849493 11.211656 -1.3807364 5.527163 -19.252213 15.49445 8.981397 7.225816 -11.580286 -8.145993 1.2826649 16.423428 2.5956545 -2.6810772 11.896971 6.3013444 24.232481 -16.991163 -2.5775368 1.321313 14.525048 1.2874246 -7.211306 -2.0745068 14.12134 -1.8190591 8.96149 6.7331066 12.920348 10.789789 -15.76471 -2.359158 -6.7011657 2.4560611 1.8487248 0.54984957 11.668645 26.921495 -21.08474 -1.7229139 -20.089487 -5.929271 12.144912 -1.6215218 -8.039533 6.823425 17.839079 20.699436 27.097544 -0.006419547 -22.372837 0.51724136 17.033386 -35.39856 33.7534 24.283678 -7.299487 28.252535 20.782259 -5.396249 -20.218693 20.760221 32.356785 -3.4546523 10.320332 0.9463568 35.12629 19.208254 -4.693119 -4.5523996 6.7090235 19.529015 32.957394 -34.0973 -10.191797 32.939888 -31.160479 3.2150025 15.166665 -1.2492485 -30.734598 6.5114484 -9.844055 7.499321 20.127058 27.028046 34.75218 -14.288908 -22.384338 5.3082767 -23.881138 -13.665356 15.321564 -9.695825 30.965223 19.471493 -18.246126 2.6505609 8.238048 16.892109 11.555355 -4.067194 0.6503961 -4.913198 32.845913 10.94944 -8.653773 -8.650687 1.7242491 -0.60386384 -9.187929 -1.6734103 21.13783 4.595433 -4.0670443 -5.7519746 6.100069 3.6399446 15.750779 20.353903 3.0769491 -6.609457 -2.7509916 11.517178 6.3970156 0.18160222 1.9784259 0.3490107 -9.038995 -8.991478 14.4108095 15.455104 5.087667 -1.3411481 2.5656059 -6.502909 13.488236 11.188308 0.7702621 6.8968663 5.430427 -4.6412354 3.7673364 8.606634 -5.996294 4.205679 18.180397 -5.0022063 -6.6831794 -1.2444192 -12.342471 11.532463 -28.974663 -6.3589683 -11.53767 0.51223254 -1.7915858 2.407804 2.744947 13.194835 -8.08043 -8.755884 0.5852761 2.0713723 25.433228 -5.976531 -8.60864 -9.074166 3.345379 -1.2107083 0.2780412 -6.696282 11.777795 1.9917825 0.5360464 -9.391833 -7.00738 8.69759 20.10617 7.653988 4.5494413 2.7388506 0.6952782 4.165713 11.605222 -23.90577 -11.878939 -6.911928 -0.54992956 -13.026725 -7.7983656 -5.24102 8.902568 -2.5136442 12.650907 -0.8999025 14.993523 -8.564269 -4.314613 3.4645307 12.293659 -0.89922106 19.805803 16.260542 -4.8545403 -12.550173 6.3160267 -2.0630074 -3.7483323 -2.1655946 -10.84002 0.8125862 17.978458 -4.003333 0.8416939 -10.158102 14.610343 1.5077778 17.558222 -2.8329895 18.251614 -6.1017065 6.1957836 -17.90858 1.2189863 9.511437 7.130557 8.832314	(5Z,11Z,14Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z)-icosatrienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoyl-CoA(4-).
440834	-0.87350994 3.7162151 -1.7228631 -2.8541079 1.1532025 -8.562131 -3.746429 1.8920668 -0.7115124 2.2775846 6.0061383 -6.563295 1.1493516 10.359706 7.129197 1.5009041 5.9648423 0.2283083 -11.106649 5.187821 -3.1917892 -7.22507 -0.01284194 -5.8965015 0.81733394 1.1326706 1.0353318 8.666115 -1.5910504 -1.0854198 0.06224995 -1.5251979 4.160386 4.972659 2.0544865 1.4896262 1.0312634 2.1150267 -0.66753983 -3.5240445 -3.7474768 1.6939399 1.4350064 -5.206706 1.8184204 -3.3028536 7.1252747 -3.3612099 2.12384 8.588457 5.499852 -0.8971555 4.079133 2.115146 -0.43733048 3.1571844 -8.250516 -1.6098845 -2.5399673 -1.3780849 -1.7111057 -2.8507547 -2.4799519 3.1219072 -0.59654427 -3.3593168 1.6418867 2.8114538 -1.8001027 2.804777 3.236195 -0.074114844 -0.55335695 1.2833331 -1.3430353 -5.4628634 -7.3689475 10.197828 7.407039 4.6400604 1.6774428 -4.0487742 0.10764797 -0.71328044 0.9038299 -2.640306 0.047822792 -4.1755996 10.031375 -3.825589 -0.12285361 -5.8296413 -1.4995414 0.56415373 1.2661803 1.8407302 1.9703329 1.4006563 -5.1890326 -0.98543733 2.1289835 -8.166094 -8.526584 -1.428666 7.2458982 2.267368 -2.5577414 -3.3910768 2.129202 -1.602756 -5.095965 -1.4805032 -0.31852615 -0.857375 8.449206 -6.0596733 1.0173135 -2.4799008 2.8106706 6.982661 4.173568 0.67716473 -6.2314296 -2.327697 8.13529 -7.8948803 5.2689943 4.9968605 -5.3278565 2.8458836 0.95583373 1.5697739 -8.372954 -0.57351464 10.881077 6.185494 -0.7042332 -3.4006643 4.0965867 7.430811 -3.381812 -1.1650423 -0.65680254 4.4055104 9.984738 -6.101472 -2.3705153 1.6162149 -7.7886887 1.9770424 8.068916 -2.3087049 -13.57611 2.7610457 -3.2464354 2.2318273 7.625137 1.6381048 -1.086106 -7.964899 -3.7582464 0.27681565 -1.0764272 -3.2553024 5.523559 -2.0628283 12.354136 4.2911224 -3.2822766 -6.5076284 -1.5539694 2.4443042 6.72821 -2.0628767 1.0237089 -1.2910516 3.117705 2.2456985 -2.7751706 5.8343124 2.4194827 -1.8284564 -10.104168 -3.2879715 3.46682 -2.6245208 -3.6840115 0.2999001 -0.25711462 2.1163175 4.196083 -0.36124533 0.9022582 1.0175128 -6.8794456 0.47019786 4.832622 -2.807631 -1.2764086 -0.35665026 3.4488745 -7.967996 3.1143832 4.008169 -0.20694977 -1.4637198 -1.9566087 -2.4450078 4.641257 2.7583447 -0.024605662 5.1165543 -1.1945933 -2.909182 2.5651546 1.5730017 -0.5072392 2.8272095 -0.8519158 -4.3688703 3.2190607 -8.757812 -4.416341 -0.48373666 -5.3606176 -3.7354176 3.349607 -2.0794382 1.2929626 -3.5337536 5.342241 6.724639 4.2263236 -0.590111 -4.296643 -0.30615357 -1.9531493 1.705053 -0.57308125 -4.9896145 -0.23075218 -6.0905547 -5.7837973 0.5621188 2.3338544 -1.493034 0.8684492 -1.0264796 -1.5579727 0.15122995 2.4428182 7.862381 0.9210454 2.8035529 -2.3668203 0.77276367 2.690456 -7.3782606 -0.66942596 -3.7586083 -1.6671096 -4.631447 -4.753346 2.4622843 -8.178332 -0.14747256 0.57069916 0.6626586 1.3712184 5.0281487 2.6550467 -2.905909 -0.45071372 8.956357 8.262015 -1.6067854 4.1437807 4.1042604 2.2242823 -0.009795751 -8.813415 -5.964771 -3.6595957 5.736197 5.885705 -7.0371857 0.57771003 -1.3786267 8.150687 1.9833322 -0.86799574 -0.9234961 7.90254 -0.0904409 1.2982645 -6.459778 4.470176 -4.5832386 2.6755471 3.8912146	3-deoxyleucocyanidin is a leucoanthocyanidin that is the 3-deoxy derivative of (2R,3S,4S)-leucocyanidin. It is a pentahydroxyflavan and a leucoanthocyanidin. It derives from a (2R,3S,4S)-leucocyanidin.
69351	2.0511038 2.7625515 1.0928493 -3.0410225 0.8167012 -1.4105865 -2.3769364 2.4529898 -3.1209874 2.1017778 3.3715699 -3.9519415 1.1372992 -1.6125188 -1.3031418 -2.6185598 0.60402447 2.0830488 -4.6565146 -0.5104374 -2.4167376 -1.7609028 1.111138 -5.3580294 -1.1581059 1.8158293 8.447841e-05 3.982798 -3.3079617 -3.6410096 0.40042248 -2.88502 -1.1170788 3.1426098 3.226257 2.2542543 -1.7807816 6.4981847 -0.5151861 3.6579945 -1.4938313 -2.8034718 0.10165319 -2.2074313 -4.6502666 -0.27538925 -0.77826226 1.6957139 0.3542025 3.4581041 3.6471791 1.3417602 2.386627 2.8494754 1.5586759 -2.6764004 1.5016282 -1.8141633 -0.38163134 -1.2973987 -1.183988 -5.184237 0.8909979 6.321428 2.699733 0.9788666 0.009275764 -1.7539618 2.3889368 0.26183942 -0.2381364 -0.8734833 -3.4017017 2.3349695 -1.1697149 0.17438833 -1.3969615 3.4571176 0.4229715 0.48788407 -2.9466999 -0.8171577 -0.15102015 3.5050573 1.0581102 -0.20049275 1.3208305 1.8181258 6.4934716 -3.0996315 1.4335556 3.345026 1.980509 0.12666021 0.41911173 -0.08893415 1.9448138 -0.5731525 3.745341 2.528705 2.200365 1.5654079 -2.093015 -0.26014996 -4.941519 2.681365 1.2664039 -0.68691057 0.33345088 5.195584 -2.3728118 1.663908 -4.358259 -0.91308147 0.19607429 0.5516214 -0.26979238 2.4429135 2.7403212 3.6645498 5.1236444 1.0892777 -2.5579877 -1.0098462 1.5460082 -7.0815344 4.229179 4.5762725 1.5556949 4.0147986 5.968151 -2.9781306 -2.940227 3.5273912 3.8317897 0.48276758 1.7286412 2.2127683 6.8506494 1.5181652 -3.3363955 0.7943388 -1.4897656 1.9140118 5.1867023 -7.503089 -2.2647767 4.8040986 -3.5907109 1.839764 0.9945995 0.73354244 -3.651977 1.3223789 -2.4987292 1.4360026 3.5098648 5.168639 7.573155 -1.2772034 -6.350914 0.71176213 -3.3760006 -3.6731448 3.8515062 -0.3486579 3.8378723 4.7387943 -3.8550951 3.7746618 3.492966 5.6643615 -0.6935572 1.5114455 -1.4498613 -0.1989487 6.8793893 3.6734645 -5.5327053 -6.2962046 0.8119672 0.72958225 -2.7485507 1.0245388 3.696201 1.8342237 -1.3347521 1.1140559 1.5933455 3.7340727 0.7349364 6.543373 -0.5886075 0.37450045 0.15552896 -0.5546728 1.484636 3.5878294 2.0095925 1.3218063 -3.3733106 -0.88143903 1.2761625 2.9042659 -0.00748552 -2.408461 0.27624157 0.78462267 -0.32942766 2.0647974 -3.011459 -1.040562 2.8966546 -4.632861 0.76832753 0.54233325 -3.2440534 -1.8335023 3.8122702 -0.67555904 -1.6902591 3.304328 -3.5764277 2.9611237 -8.730932 1.339726 -2.2168546 0.4792074 -3.0034146 1.7880744 1.0099461 1.0272503 -2.3323734 -3.6061044 0.70865464 1.6726483 6.0302324 -0.21640725 -2.596624 0.008064523 0.15083286 -0.21239257 2.3460348 -0.75072324 1.4172713 0.41456184 2.1623132 -0.48906752 -2.0215788 2.77098 2.906531 -0.3216113 -0.6677773 -0.17107084 1.0681466 -1.5730155 3.0285015 -2.7975235 -2.7387514 -2.5989175 1.7522256 -2.6981719 -1.3463984 -3.1612048 3.799573 0.47250283 -0.47936004 -2.8549747 3.270707 -1.2834451 -1.75746 -2.5570073 2.2033367 1.5005252 0.9712099 4.3695016 -2.1105318 -2.1595597 3.5480404 -1.1662228 -2.7305858 -0.32291883 -1.5115713 -0.6644304 4.363829 2.2029994 1.846101 -2.278298 3.0886514 2.4733994 4.755401 1.9342976 4.150127 -0.7675676 2.5553675 -4.448833 1.8030825 -0.13631125 1.5394175 3.0218086	Propyl octanoate is an octanoate ester resulting from the formal condensation of the carboxy group of octanoic acid (caprylic acid) with the hydroxy group of propan-1-ol. It has a role as a metabolite.
119058194	4.471537 7.2865033 1.3768055 -4.127075 -0.79575974 -8.617292 -3.7617455 3.269069 -5.593545 6.149352 8.478608 -8.094954 2.7441685 3.5993137 2.0281382 -5.4637313 4.3543997 3.8794162 -14.484308 4.4339128 -3.5716825 -4.9493318 -3.0494778 -9.423822 -5.750908 5.9345775 3.451081 12.540004 -5.5402856 -7.0063667 -1.022937 -4.3352838 -2.1838078 6.3206205 12.098857 5.8176603 -2.2116776 8.658782 -0.24893264 4.8722134 -1.1329747 -4.6459355 0.19334513 -0.49476156 -8.424553 1.831467 -0.9354577 2.148527 -1.6300273 4.7316117 6.389315 4.2043676 5.7182636 5.9388685 2.9402769 -3.8922584 -1.5853839 1.0080582 0.9525284 -4.484541 1.3299726 -8.710181 -0.94749033 10.205797 1.8498491 -1.3020947 2.8221915 1.2464168 5.335624 -8.674644 4.7400274 0.026721168 -6.302046 2.6455832 -0.13055596 0.43185848 -6.616927 8.510528 1.7480509 3.8881059 -4.783913 -1.5436518 0.44092914 9.484971 2.3808346 -1.7224343 -0.67834276 0.4532449 9.279541 -6.414728 2.6012414 4.0542626 6.4271197 -1.3040864 -1.5448098 -0.10222271 0.5304484 0.11045678 1.2043505 2.124177 4.0482726 0.80409306 -7.268308 -1.6083578 -4.5921073 6.288844 -1.3115804 0.29246372 3.8854964 7.902548 -5.5387254 1.4600914 -9.317511 -4.5714574 0.86208355 0.34478903 -5.3733635 5.1554575 6.3429594 9.779988 12.007767 1.4102392 -0.8392574 0.51974714 7.649699 -18.334124 10.127415 10.973441 -4.6049657 8.200445 9.010084 -5.227121 -5.4730783 4.71507 9.78613 -4.326753 3.015343 2.5242932 12.629485 5.0744066 -4.343992 0.18494135 3.2904446 6.086686 11.050484 -12.943589 -5.2809377 9.781628 -7.304723 -0.4044987 0.25636292 -0.84074265 -9.963908 2.6936052 -1.3003693 2.1509151 2.83927 10.166387 14.767555 -2.4216926 -12.428253 5.142591 -2.754962 -5.632793 7.376271 -0.45437565 7.7024016 9.904839 -4.369441 4.490821 0.92253387 9.407541 -0.0897603 2.218407 -3.3284137 2.4693003 13.598922 5.7439423 -6.1724663 -5.7612185 1.0495908 2.1901453 -7.550343 -0.5942997 6.6840177 3.462088 -4.2014465 -2.8097992 4.7306843 6.1620703 4.040342 10.703001 1.1835773 -2.2005124 1.996248 6.6535273 5.7154064 3.6288953 6.4645944 1.9282217 -1.4992049 0.87822163 2.4484293 2.5740736 4.0425234 -4.575361 0.34239417 -4.8399677 2.335201 -1.2527227 -1.6222584 1.2053452 4.0164094 -9.169462 2.8329692 -1.9003707 -0.8503845 -6.1017876 6.2632685 -4.109954 -2.6653302 6.9017973 -4.5709076 5.8282437 -14.14246 1.7013304 -8.78894 0.47860307 -3.5875683 6.2971473 4.120432 1.8149737 -0.033274468 -4.1544604 2.1737287 -0.77272666 10.114124 -3.1115484 -8.597554 -7.8704886 -2.8766932 -2.1671233 0.60005724 -2.8878365 1.6815324 4.428534 -0.61085856 -2.2376816 -4.217542 7.054825 8.262745 2.6217167 -2.534422 2.240852 3.5069907 -2.3279696 8.313833 -4.1992292 -9.132637 -4.7289667 2.8977685 -6.979765 -2.1644464 -2.9119246 2.6859062 1.5269021 7.65209 -3.0873227 8.478701 -2.6367114 -4.791447 -1.8098156 1.6023517 2.020737 1.9258748 11.762994 -0.67137074 0.073265634 5.7252865 -3.84751 -6.668967 3.8695822 -2.908724 0.90833414 8.045605 3.2772102 -0.67348915 -3.1283538 9.826849 5.4144297 6.490937 0.90187985 7.3633566 -1.2900087 2.7840037 -3.8521643 1.5752399 0.8503447 3.7010999 4.1593075	(12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate.
135563735	-0.11786798 6.3823047 -6.6023636 -7.1420975 -5.6118283 -11.123019 -4.860163 3.6537848 2.800818 6.009866 8.707897 -12.0609665 -2.3307834 11.465718 2.2252853 -4.9631805 10.862108 -2.1701903 -21.783333 4.3892922 -0.17926934 -15.234222 -7.7347684 0.036248177 -0.098233655 -1.5728319 -0.8409481 9.753073 -2.031437 -10.074233 0.65799505 -4.6455264 0.40925848 7.9673843 7.5455923 2.6474926 -4.691934 9.779823 -3.2743304 -0.61399317 -7.767456 1.5478874 2.5526953 -11.450646 -1.8758142 0.09099812 3.4042747 -2.0453558 -3.7274172 7.8014174 8.214847 -5.9887056 4.709614 4.3020453 -0.077925146 7.797931 -9.709537 -1.0541782 -6.567548 -2.7239938 4.020658 -1.8067482 -5.0089297 8.975734 -6.4471607 0.48961613 7.6251116 9.254604 -4.690016 6.002749 1.1222007 -1.7690196 -9.392545 -0.026937619 -0.2656269 -5.68609 -5.0448084 8.577148 10.016526 14.917198 -3.2342412 -5.9203777 -3.7582433 7.4301505 0.10972579 -5.340335 4.222263 -1.9066752 9.425848 -5.310585 -1.1168425 0.6578471 -3.7713842 -1.3846122 -5.4632325 6.5354314 2.2227244 3.0974076 -4.939548 0.5215182 5.7577243 -11.553472 -14.85053 -0.06708798 8.929585 2.046762 1.437479 -6.5003905 -5.282934 2.4343996 -6.5447893 0.7713554 -0.30766308 -3.3152874 15.4769125 -2.5968783 5.9189506 -2.3624952 2.375682 10.361094 2.803581 -1.1981272 -8.922065 1.2274737 5.28973 -10.211832 7.9564714 3.738877 -4.003319 5.6312356 7.349507 -1.0118381 -12.456907 3.3728552 17.033758 6.5418696 5.988466 0.7809042 11.15759 11.507806 -3.842027 -4.221754 -5.427093 0.9512972 7.663912 -4.3982873 -6.38425 6.698909 -8.987012 -2.6976085 6.0541663 -1.5519193 -19.569677 1.9005274 -2.331723 0.45160496 13.254621 3.3383164 -1.3484075 -6.7317777 -4.640283 2.6714997 -4.850681 -3.5729902 4.59854 -7.1751547 17.69329 6.929018 -9.880595 -7.6799526 -0.049467992 7.4059353 7.7078366 -3.2756557 -3.2344003 -3.0573196 6.276499 3.5592656 -3.9734747 3.1868129 -2.1151187 -1.6619384 -12.089089 -5.8092074 0.61471075 -6.1434703 -9.882329 8.251681 3.0554874 0.24188061 6.764761 4.215132 -0.07486236 2.267132 -4.0437846 0.17342496 9.789749 -3.340884 -0.19140622 3.2779849 -1.0348186 -11.364082 2.1490712 8.925545 3.4632182 -0.13114196 5.000664 -0.22011712 7.6555247 5.7590933 -0.17740037 7.360368 0.1802024 -5.06581 5.577848 0.6378536 0.5578331 6.8969436 -0.29061365 2.8324704 2.1161158 -9.24172 -3.9053552 3.783663 -6.509283 -6.4716396 2.2401717 -6.309751 3.5007472 -2.6567383 5.9892745 5.107496 1.7166673 -1.0024723 -3.1089532 1.1137311 -0.23032314 -4.1877184 -0.9402857 -7.24534 -0.7693757 -3.680667 -8.7775755 1.7324275 -2.2360272 -7.473177 1.2450734 4.899389 -0.6721142 -4.4570575 6.81297 4.087844 -2.4283743 7.0753565 -2.3806543 4.202474 4.8859673 -6.3851266 7.956788 -2.703947 -2.2828536 -8.724746 -5.0765586 -0.62583303 -3.7530084 0.3812521 3.9009552 3.7996373 4.0051293 -1.6220433 6.068305 -6.243573 0.2474128 15.106424 8.939466 -1.548092 3.138056 8.708241 -2.4622266 -5.6693864 -13.683626 -9.900863 -5.474338 5.0887537 3.9352283 -9.619969 -2.79596 2.8474188 11.647309 3.1349704 2.591703 -4.274882 15.241035 -0.9097487 -1.7213862 -11.947787 6.8196635 2.147813 9.0845375 10.217634	11a-hydroxy-7-iodotetracycline. zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxyiodtetracycline; major species at pH 7.3. It is a member of tetracyclines and an an 11a-hydroxytetracyline zwitterion. It derives from an iodtetracycline(1-).
18625119	2.5278213 2.1615763 1.7040014 -3.6691797 -0.62425506 -2.7950277 -2.054852 2.2263045 -3.4905128 2.7238967 5.0742297 -3.3936546 2.006252 -1.1995703 -0.47557908 -2.6506853 0.5960796 2.0905445 -4.2648926 0.31023014 -2.3880897 -2.454041 0.011212803 -6.148509 -1.9780545 2.8581548 1.4942336 5.460292 -2.8470266 -3.5598216 -0.6974929 -3.0218794 -0.6995108 2.9643838 4.7339277 2.8042307 -1.0175796 5.2929606 -0.229718 3.995878 -0.6064575 -3.7442608 0.039851822 -1.2317152 -3.4877613 1.3410282 -0.65408665 0.33986577 -0.83582616 1.5657784 4.1380243 1.5692393 2.5269027 3.1746655 1.4430383 -2.535397 0.31570232 -0.4991435 -0.092457235 -1.4496887 -0.019680306 -3.6200194 -0.23283084 5.2533493 2.2055612 0.80665916 0.40298384 -0.50002676 2.6363807 -2.58034 1.3767668 -0.66258687 -3.2302103 0.842152 -1.8300333 -0.10685819 -1.97564 2.7870197 1.2798944 0.86330295 -2.8641372 -1.3625256 -0.13412261 3.5743964 0.93755347 -0.40380368 -0.97904396 0.90325356 4.263462 -2.3123465 1.0111768 2.8062742 2.4837523 -0.14153486 -0.68778306 -0.20194174 0.74122137 -0.45732716 1.3883665 2.3669958 2.5379343 0.66576135 -2.4021654 -0.50329804 -3.866122 2.67446 0.53497875 -0.67504406 1.7440478 3.5927029 -1.8808302 1.5562733 -4.7027383 -1.8591924 1.2074229 -0.08852984 -1.3662127 2.3876493 3.2592669 4.1491218 6.0534277 0.035261706 -0.40391803 -0.90040493 2.2130482 -7.0251937 3.6101248 5.085058 -0.31122118 3.0784974 4.352211 -3.7063594 -3.2364938 2.2098947 3.0134485 -0.5180157 2.3202243 0.20842128 6.3061743 1.246342 -1.6437182 0.6447196 -0.027446292 2.4224408 4.3558164 -7.3399067 -2.1686287 4.5887184 -2.4154985 0.081412435 -0.47599375 0.07646662 -3.4861634 0.60886365 -0.996186 0.684276 1.4666004 3.7320952 6.1457515 -0.99606174 -5.3026385 2.214163 -1.2247837 -3.3339388 3.6749048 -0.85837215 2.057996 4.969112 -2.8753655 2.8465376 1.3469887 4.897601 -0.5938373 1.5684996 -1.0118709 0.024880886 5.1822352 2.3820827 -3.4114327 -4.771022 1.404142 0.41078752 -2.808052 0.5016152 2.6165056 0.8140723 -2.3031273 0.53849316 1.4527175 3.6269708 1.4635298 6.017581 -0.39084977 0.03525646 -0.29822463 1.6096963 2.5179567 1.9248838 2.2599432 0.7743448 -2.5393627 0.06429705 1.4844494 1.960396 -0.06567541 -3.0886912 1.12751 -0.57566184 1.0122569 0.11049652 -2.7623644 0.12690696 2.7909288 -4.015713 1.8865161 -1.5212368 -2.4125416 -2.7317946 2.957465 -1.0139743 -0.91145205 3.8008893 -3.4395275 2.5583987 -7.4557323 1.7179167 -1.934361 -0.15533897 -2.5558717 2.3649187 0.4924094 1.392315 -1.7972153 -2.1388078 0.6096998 -0.5521636 4.4065475 -1.6697668 -2.5142736 -0.67675143 -0.27177447 -1.0972986 0.7523882 -1.1435771 1.3168486 1.5778017 0.7165684 0.3647324 -2.1678805 3.590986 3.217171 0.16900077 -0.95665747 1.0925244 0.7228719 -1.7105639 3.7402005 -2.78497 -2.4702961 -3.0848744 1.5081171 -2.5174277 -1.3522009 -2.1885393 1.2834047 1.3448211 1.4622312 -2.1161304 3.7095845 -1.4382321 -1.869235 -1.930814 1.7350667 2.5194702 -0.7216251 4.3839192 -0.2976293 -0.5701307 2.372886 -1.912718 -3.526563 1.3056375 -1.9885348 -0.88093644 2.9858403 2.4486923 1.2791755 -1.5359737 2.4141564 3.0991156 4.276275 1.6174496 2.0754063 -0.69418114 1.1572735 -2.7059882 1.4361507 0.27214438 1.9266839 2.3493395	(2E)-decenoate is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of trans-2-decenoic acid. The major species at pH 7.3. It is a conjugate base of a trans-2-decenoic acid.
11	0.33256006 1.503585 -0.6875247 -0.1328091 1.3752745 0.22983912 -2.1765547 -0.528043 -1.9035043 0.5106891 2.702426 -0.3465804 -0.88589597 -0.8513634 -0.2968514 0.5063501 -0.08647735 0.119547635 -2.4833376 0.8682858 -1.4083594 -1.5582179 -1.3188546 -0.53222376 -0.6876328 1.3560195 -1.4409058 1.4274708 1.4499683 -0.9829527 -1.0271338 -1.5155904 1.0152462 1.5345305 0.3284613 0.9736654 -0.062236026 1.7998292 0.49428272 -0.06352634 -1.6581042 -2.219896 0.3428058 -0.98476636 -0.042547047 0.12151825 0.5222539 -1.9991072 -0.86309534 0.1643185 0.054142617 -0.101417236 2.0854285 0.6326921 1.7998013 1.8683653 -1.0075719 -0.0878896 -1.6946955 -0.2677804 -0.17558205 0.21645579 1.6055722 1.8922589 0.6867983 0.86187124 0.61061025 -0.33306116 0.32388765 0.43009925 0.024919566 1.7344488 0.059010055 -0.117550306 -0.08774188 0.022130735 1.702055 0.49653628 1.6740527 0.4416645 0.18545505 -0.00050131977 0.2949322 -0.07296109 -0.06972076 -1.3107948 0.8544403 1.6300312 2.4631162 0.6654792 0.7677523 0.8156078 0.018359847 -0.048621327 -1.9916589 1.1978122 -1.5072426 0.603459 0.48581332 0.39397192 1.8646615 0.10546522 -1.538513 -1.0666388 -0.47459102 0.5324448 -0.0868726 -0.13774979 -0.2713424 2.4660883 -0.6696828 -2.0032904 -0.49447384 -0.38506588 -0.38035983 0.099029824 0.058600288 1.0066973 -1.375912 0.2868629 0.89364743 -1.3722227 -1.4316946 -0.4410564 0.19410375 -1.7141117 1.291849 0.44849005 0.5522405 1.2891715 1.760074 -1.9653535 -1.7019155 3.2205687 0.9631855 1.4602817 1.5502756 0.056453697 1.5863726 -1.0192503 0.17621206 0.50099504 0.40709865 -0.49715713 -0.66886425 -2.307819 -0.62169194 1.7536614 -1.298687 -0.07952821 -0.36653692 0.22514385 0.5040895 -0.81876093 0.03550765 0.11656089 2.2752712 -0.7043373 -0.40713507 0.4910238 -0.6031946 -0.077109635 -1.9378383 -1.4920346 -0.17071228 -0.78370994 2.339471 1.0808395 -1.9369491 0.8734836 -0.03428098 -0.0018928275 0.8395474 -0.6914048 0.66684794 -1.9258264 1.1026654 -0.9427078 -1.6565005 -1.1756113 0.6524598 1.6754928 -1.2190505 -0.34237987 1.2069393 1.0379403 -1.2382607 1.2178086 -0.23455739 0.11391179 1.4753304 1.4574213 -0.19466206 0.1597946 -0.8245537 -0.026749995 1.2306614 -0.27592772 -0.3779462 -0.3141569 -0.28152654 -1.623188 0.8812885 0.50456625 0.92724127 -0.7743915 -0.606241 1.1868212 -0.83722806 0.44416767 -2.176392 1.3750533 2.057652 -2.2173476 1.7714443 -0.8733597 -1.3354356 -1.7269989 -0.6714839 0.84373474 0.8416096 -0.7162601 -0.6933912 0.52948576 -0.6190333 -0.45870954 0.26365548 -2.3743315 0.69722915 -0.7374059 0.9003178 -0.33446687 0.41958278 0.41042268 0.49942526 1.4553351 1.4356031 0.056857754 -1.4365895 1.7606752 0.12981792 0.28813767 -0.15268445 1.7369568 -1.1631833 -1.3736802 1.5055379 1.0158752 -1.3850074 -0.0188386 0.73878586 0.23897588 0.35192478 0.04060419 -0.8320737 -1.9309715 1.0268781 0.62697786 -0.069979705 -0.5225394 1.267698 0.65155315 0.64848745 0.1478253 0.41688055 -1.0005255 -0.26327342 -1.1234821 1.1896675 -0.1709276 -0.74573207 -0.71436787 1.1655889 0.099050574 2.7061796 -1.2263311 -0.5475366 0.07916984 -1.0306182 -0.16958617 -1.479802 -1.8430403 -0.40017912 0.15341192 0.6790017 0.79762673 0.7109952 -0.83160484 -0.16670382 -0.01981901 0.6176095 1.3669112 0.19073957 -1.6965723 2.120937 0.74836266 1.2567797 2.3450325 0.52205384 0.10215567	1,2-dichloroethane is a member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. It has a role as a non-polar solvent and a mutagen.
23724874	3.1498492 6.353732 -0.05095935 1.334207 -1.8331809 -2.6856623 2.3126843 1.67357 1.0018806 3.2583356 6.654836 -2.1100354 -1.7460278 2.1200192 -1.2264405 -2.1906579 1.2032701 -0.018196 -7.442295 4.573265 -6.932866 -2.4446898 -3.971939 0.88696754 -5.526134 1.4973118 -1.8298293 2.065305 -0.087026045 -1.8029289 -3.3380926 -0.9796969 4.069207 3.8934288 4.386402 2.2965407 3.3568547 2.5805418 0.035805494 4.0028386 -5.043459 -2.7730308 -3.5631118 -2.6567943 -2.1628451 3.7917395 5.802894 -5.8865943 -4.1287975 -4.916715 7.0363317 -0.21317087 5.527694 2.4879704 7.1935196 3.6734626 -1.0946614 -0.2516656 -6.0539627 -2.6582084 5.4168153 -2.3401449 3.1580327 3.799603 0.26363 1.9312739 1.8157651 3.2527192 0.63797414 -0.025396101 1.6672064 2.1269405 -7.5285354 0.31452763 1.0337765 -0.30186152 -1.0794249 -0.490165 4.6990986 1.1765063 0.7567999 -4.1727085 -2.7330003 -0.9405585 -2.7606647 -3.741574 5.135421 5.7967567 3.8481631 2.5739489 -1.0006818 -3.0018516 -0.4839385 -0.36365688 -6.0435967 4.4995527 6.6911817 -0.66043603 3.1386273 0.5420694 8.093278 1.3832165 -5.247136 -1.1883188 -3.3703742 -3.2294245 0.15471902 4.2734118 4.35019 4.3386765 -5.71839 -1.7442831 2.3355308 -0.7377059 3.421864 2.5990436 -2.2407446 -5.4029064 -0.02226865 -0.62382627 5.9359818 -3.8986406 -9.670964 -0.0892842 -1.2523823 -1.9638505 5.1841908 3.5127552 -0.68101084 4.5645247 0.8661791 0.54285485 -4.8183436 2.2134163 5.587203 0.16177206 8.251803 -0.83077204 4.44283 -0.8264568 0.6400988 -0.1761378 0.679901 2.167573 5.497855 -4.052522 -1.6914898 7.460079 -1.9295495 0.31358346 3.84637 -1.0017083 -7.363614 -1.5185734 0.13168594 3.4682283 6.729123 2.977977 -0.6898071 2.2101038 1.1920298 1.6083429 -7.7604737 0.037174746 0.8287666 -5.3300242 8.37763 2.1033025 -5.070806 -1.0460718 2.0529761 2.51189 3.4356194 -2.4541266 1.498131 -2.9253209 7.1907153 1.0404607 4.863981 0.5288522 -1.1375533 0.5077352 -2.092041 -3.5570002 0.6123015 0.29905808 -1.6783655 1.2479393 4.841668 -2.6362903 3.972254 6.7611413 2.232017 -0.25407764 -3.8451574 3.0411696 5.3984127 -3.4127903 -3.3508394 0.20515478 -4.221674 -4.0717344 5.690756 5.4689426 2.6016943 1.9769893 0.32293943 1.1523422 5.5451193 5.860321 -2.0786612 3.4934542 0.22384557 1.3540328 1.1887233 -0.8204597 -1.804593 4.1088157 4.532381 2.4144363 -0.81508124 -7.703348 -0.4285643 4.2321095 -1.9409112 -6.93432 -0.23842399 -4.6659226 2.6362684 -2.3220325 3.4360824 5.73417 1.361226 4.929328 0.16937977 -0.36455396 2.62967 -1.831484 -1.0170974 0.4971723 3.4276485 -3.2439318 -3.829369 0.24674933 3.0514553 -1.2475117 0.48439816 1.6821266 -2.5134366 -2.1785924 1.4266163 2.645024 3.7004046 3.9755394 -0.71153766 1.0815816 -0.29717442 -3.7811418 2.706331 2.5591724 1.4456497 1.7039282 3.1701074 -0.37326786 2.4356074 -3.0713637 1.9238125 -1.119044 2.891867 -0.566989 2.6474745 2.8561778 5.752423 -1.1312132 7.918742 -0.2293185 2.738629 -2.5399325 -3.095081 1.547607 0.6533154 -6.633233 -8.558523 0.42162478 4.3966904 -5.0148354 -0.35238189 -2.8585134 -1.8325219 0.17361984 5.5104322 -3.5736854 3.7937527 -6.0807357 0.9886121 -2.8840125 -4.5667505 7.646305 7.120786 -1.6798232	Disodium clodronate tetrahydrate is the tetrahydrate of the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It is a hydrate and a one-carbon compound. It contains a clodronic acid disodium salt.
71581040	-0.32317126 12.669088 -2.1027455 -3.579526 -0.38166437 -15.583325 -4.3306255 8.508759 6.253977 3.3373122 7.474121 -16.128607 -3.4473202 16.40722 1.1117342 -5.1998544 4.7653375 -1.8325816 -24.211796 11.387709 -10.197612 -9.399109 -12.799621 -5.6417265 -9.408233 1.4711813 -0.3026188 7.817343 -2.606285 -9.970317 2.1328504 0.113308914 4.4878078 8.141131 12.1523485 3.4327214 1.8988259 6.700281 0.90776837 -0.5579544 -6.2633233 3.1799998 -3.6185489 -4.014697 -10.29742 2.4270172 5.132397 0.6381057 0.3406023 6.3820033 10.651134 -2.0135286 4.2029524 7.2606435 8.132105 -2.255122 -1.0826722 -2.265894 -7.9555106 -6.833017 1.5621152 -7.432649 6.158042 8.619574 -7.227905 1.8105899 2.577432 5.1907716 -0.45630008 1.7044555 1.8473426 3.0720916 -10.7609215 0.98421127 -2.6644766 -0.271231 -9.406997 9.141854 4.874716 7.922868 -4.804334 -7.4868007 0.46479958 6.7577724 -0.20575012 -2.1122317 9.275282 4.6572533 9.906069 -7.6461706 -5.148719 -4.241819 3.2289708 -0.39192885 -3.0944257 4.572795 5.915694 0.97064865 -1.9716167 0.28331116 4.691461 -0.45076898 -12.508602 -1.0770758 3.77464 -2.9783812 4.0746617 1.8526591 -0.35441077 8.082483 -4.8485694 -2.4909573 -4.348341 -4.4531426 11.787522 -5.5363526 0.63976794 2.868195 10.944707 8.991222 8.430586 -0.6305893 -16.498487 0.58347946 6.2845144 -10.302956 18.29406 10.376103 -3.9524004 8.034659 7.224287 4.224426 -14.080683 10.315326 22.049387 1.2498794 6.0658846 -0.4999916 16.383852 11.07407 -1.4629383 -2.0198216 2.004871 7.7702274 18.594975 -9.6050625 -6.664903 15.35964 -11.689637 1.7727742 11.125546 -0.8591104 -21.120651 1.6365943 -2.9822633 2.8581417 14.417888 11.201522 11.506802 -7.028258 -8.770958 -0.11423947 -15.372912 -5.634414 3.5792131 -11.265258 24.77076 6.3100796 -5.861377 -2.1858351 2.5089097 4.407962 12.63446 -4.505089 -0.3762297 -2.1817427 12.914699 6.820652 -0.14544195 -0.4654295 0.5269162 -2.077648 -5.4935484 -2.5584044 9.788024 -3.5495503 -1.2302507 -0.6067256 2.0895047 -1.6291488 12.905504 4.193123 1.6929983 -3.8294914 -1.7812713 4.995098 -2.1142764 -3.9880376 -1.9348186 -1.3868037 0.51711094 -4.768133 4.5970554 6.397665 3.5114796 4.4499135 2.6593926 -5.569342 9.123664 7.105328 5.696433 3.7893422 -1.0691054 8.813075 -0.078095764 8.443552 -0.7176542 6.381632 3.2587128 -3.6792502 -3.0469985 -13.255634 -5.3620844 3.0689085 -10.402436 -6.202209 -3.0485442 -4.5667176 0.5496504 -2.5959868 0.28238016 7.8872523 -1.3276765 -1.1328213 -0.84055 -1.0819976 7.5946236 -0.37662554 -2.3490682 -2.5901136 -0.237643 -7.9395638 -5.7244496 -1.4758737 7.5346994 -1.5286202 0.523436 -3.4509637 -4.1905327 -1.7763267 7.618749 7.4053717 3.4954388 3.221826 -2.0380056 5.3892593 1.501475 -12.389109 -3.0221531 -2.2620344 -2.2533462 -5.9946566 -3.876702 3.8088183 -1.0769067 -0.07214087 4.370956 2.3291214 3.1677313 0.059856623 2.9624696 1.8332306 3.7884839 0.69245315 16.3486 3.4014966 2.9028292 -5.7553434 -1.8682432 -0.25608593 -1.3603605 -5.217738 -4.431273 3.367003 8.219637 -7.9711747 -1.2120911 -2.9350908 5.871286 -1.8061503 5.6937075 -4.753182 13.3196335 -8.838412 0.078007996 -10.458589 -4.0821223 3.80517 2.875499 4.2676396	7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate is a ribonucleoside 5'-monophosphate that is wyosine 5'-monophosphate substituted at position 7 by a 2-hydroxy-3-amino-3-carboxypropyl group. It derives from a guanosine. It is a tautomer of a 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.
86355	-2.4019036 5.7829437 -3.9144287 -5.498382 0.8466836 -5.2074957 -9.530836 3.524375 -0.2802659 3.1400657 11.759604 -9.68247 1.6552746 12.76411 5.547615 -6.643647 2.7540305 0.25366813 -12.677143 8.674973 -6.2243724 -0.009269252 -2.1609085 -5.7160487 -6.610712 -2.3321457 -0.08672723 7.581016 -4.665791 -5.5308685 1.9397349 2.1408844 2.6211543 10.904801 2.9770021 5.2743254 4.263971 1.910048 4.5294423 -4.8871665 -0.029897809 4.300914 -2.8686452 -2.6234355 -3.6748075 -4.4169335 10.774525 -8.206494 1.220627 3.8951766 7.081358 -0.7392324 5.7386613 5.517928 1.4565835 2.6034603 -2.2528415 -1.9782525 -7.72864 -4.3576355 1.217943 -2.8313127 -0.018219024 5.7504463 -4.850559 -2.1347277 0.570787 1.601581 -0.4786237 6.3935356 0.81752384 -0.69208294 -8.018417 -0.9991118 -5.708276 2.3118114 -10.482023 8.2675295 9.758282 11.580815 -0.5122837 -4.0370054 0.8172639 6.1152883 -1.3631948 0.8409661 -2.0424573 -0.28775072 12.013481 -5.957488 -8.419008 -6.407805 0.4251355 1.8751923 1.0831822 3.180321 5.0718665 -1.3843356 -1.1934656 3.9494884 -1.0544523 -5.073266 -6.9235783 -0.5707214 1.231987 0.63649535 1.5005566 -5.2885385 -2.72195 8.490747 -7.0592217 -2.1504118 -7.2495475 -6.3028183 7.1308007 -3.2418075 2.9315343 6.437757 3.2699568 8.736712 6.3837814 -5.1092243 -6.2224445 -1.1213692 10.82125 -6.0728326 16.683952 3.7432814 -1.9286433 6.4147625 6.229835 -0.76986945 -12.211154 7.5063796 11.510948 2.0666344 0.97706324 -4.0198445 8.082858 10.13488 -3.8205483 -2.5148873 -2.4911559 3.2665894 9.332306 -8.928096 -8.029507 7.1335845 -10.341365 1.0600473 10.16667 -3.4809027 -10.229498 1.9161382 -2.9536653 -2.1015327 3.7356508 3.0799894 4.3608675 -9.525508 -3.426592 -1.7208169 -12.647609 0.63770944 5.676333 -10.614291 12.986799 6.7381387 -4.2172513 -2.1475317 2.9449446 -3.2674303 10.353839 0.0029564127 4.2457676 -3.1372304 5.5677657 4.2247334 -2.077162 1.504457 5.479921 0.64717937 0.40287417 -1.759668 7.335782 -0.7677252 -6.163167 7.9616485 -1.6400158 0.70014167 12.283657 -1.7129818 0.27025896 -3.4620724 -0.37643716 -3.9628663 -1.247942 -4.9635763 2.980033 -0.88076395 6.401019 -8.723831 3.6148257 4.6597123 -2.1314082 6.794985 -0.13287206 -0.09016204 9.165105 5.836199 -2.4078145 8.390415 6.0710483 10.441871 5.8686695 8.440455 0.032419354 7.3038177 -4.8774424 2.497825 4.3009534 -16.084307 -9.429327 -1.8178833 -8.640869 -0.9039252 9.01669 -8.017545 3.768113 -3.091374 -1.8239081 11.54949 -0.1031664 -6.6224356 1.1112832 6.000577 0.9623399 1.6893102 2.435134 1.8347741 3.176149 -8.048988 -5.8333545 -2.1576223 -1.3625933 0.2544876 9.55422 0.06303023 -4.210675 -1.1436361 2.0263045 5.514877 12.333766 -1.878754 -7.9993196 1.7526166 3.564087 -5.2920127 2.6729455 -7.382398 -0.64515394 -3.3318202 -7.8817797 6.401436 -4.6876473 -0.758654 -4.048851 5.211288 2.3746164 5.2026644 1.5915306 -2.9702666 5.53872 10.732843 14.252907 -10.059059 4.3833323 1.9760602 1.0609745 -1.536897 -7.3759933 -4.056545 -4.8501983 9.242017 8.565718 -3.3750455 5.7951965 -2.089857 2.378585 -4.915199 6.236846 -1.8668242 8.087268 -6.474903 1.6294161 -6.8938003 -1.2086611 6.543939 0.6266855 2.6592085	Azimsulfuron is an N-sulfonylurea that is urea in which a nitrogen attached to one of the nitrogens has been replaced by a 4,6-dipyrimidin-2-yl group while a hydrogen attached to the other urea nitrogen has been replaced by a [1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazol-5-yl]sulfonyl group. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of broad-leaved and sedge weeds in paddy fields and other aquatic situations. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is an aromatic ether, a biaryl, a N-sulfonylurea, a member of tetrazoles and a pyrazole pesticide.
1752	0.48695984 2.3166244 0.3359686 -4.004113 2.8138673 -3.9118812 -3.5514665 3.6888773 -4.8995543 2.2902253 4.079137 -6.1221485 2.0144768 2.2302494 1.2013017 -2.2065604 0.034645706 2.8818295 -5.9227753 0.36718917 -3.898807 -2.542163 0.7910103 -8.358137 0.5825161 2.647023 -0.25018966 5.531222 -3.7830424 -2.6819346 -0.14662732 -2.4188712 0.5850464 2.5247405 1.564695 3.6001363 -1.0382365 5.7422414 -1.0218108 2.6455564 -1.9401493 -3.2686334 1.6258346 -2.6732836 -4.2624707 -1.3975676 2.3240736 -0.1961735 -0.021226138 4.205038 4.4672647 2.442739 2.5588546 3.2777276 -0.37093604 -2.9877353 -0.9488772 -3.4477632 -0.9253249 -0.85844433 -2.4315178 -4.5540032 -0.17458709 5.2553644 3.3046327 0.7504234 -1.6249715 -1.2770176 0.37274235 0.48891163 -0.07147241 -0.95128375 -1.529424 3.1755946 -1.248797 -1.0993463 -1.2634004 4.787381 2.5340402 2.2399235 -1.2760526 -1.7704775 0.9103208 2.0742676 0.046759274 -0.4005166 2.268615 -0.26431328 7.139901 -3.2698445 1.2482415 0.4839808 1.8192384 -0.9784223 1.1095115 -0.29885763 0.44030648 0.24405707 -0.71700704 3.0721407 1.3212507 0.54766417 -4.0031457 -1.0881605 -1.156568 3.421324 1.3474545 -1.1059247 2.0269833 3.540837 -3.1088946 0.604604 -4.6910768 -1.8162684 3.0531669 -2.3006396 2.3646755 1.2973988 2.742931 5.6220503 4.7496243 1.6160506 -4.9359746 -1.1502091 4.6026907 -7.6381793 2.943447 6.4126697 1.3776308 2.367009 6.3466344 -2.1724384 -3.980806 1.3478111 4.708823 0.7647423 0.92538464 -0.15198824 5.8323803 1.1041424 -3.7510812 0.75332856 0.007368706 2.8652015 7.774753 -8.040412 -2.3555264 4.1764913 -5.67875 2.1195476 4.9977636 -2.2909498 -6.694784 1.7589731 -3.9034503 1.8223308 3.2657146 4.0776286 5.272218 -3.0158215 -3.7410588 0.5803408 -2.8955684 -4.327128 5.7154913 0.071914 5.8491635 4.7364154 -2.338552 1.0959197 1.6967155 3.8249726 1.7602396 0.41898507 -0.02350603 -1.6137481 6.820003 0.9908995 -7.7118106 -4.793507 3.9448862 0.2561038 -4.480689 -0.41906902 4.9496417 1.7265234 -3.0125911 0.72694093 1.0916181 3.9754465 3.6940305 3.8570213 -1.8345182 -0.875391 -2.4840689 0.0862605 1.2259927 2.8177848 2.0208611 0.060857072 -2.3450067 -4.799811 1.6127656 1.9385177 0.39152524 -3.0876048 0.1847274 -0.5622196 2.4988816 1.3847432 -2.531476 2.1560457 3.3528712 -3.5074363 1.5056788 0.08900255 -4.2056775 0.24292149 2.6955256 -3.5156822 -0.7735063 -1.8149085 -4.8487096 0.7456467 -9.725062 1.4308382 0.6434639 -1.1723142 -2.8346734 0.87577796 0.7624797 4.0203967 -1.2342291 -2.7516494 -1.1705663 0.6333319 3.258526 0.7193788 -0.49446616 0.43912077 -0.35826722 -2.8773644 0.777125 -0.55992144 1.3668566 0.08199697 2.6063068 -1.1529969 -3.054584 3.8343165 2.5247848 2.1164255 0.065672845 0.70474154 -1.1325293 -1.6573948 3.3991137 -4.431307 -3.204934 -4.5475383 0.38162264 -2.9807734 -3.130424 -0.4015961 -0.53316355 -0.48960125 -0.26527226 -2.6838622 3.4724488 1.4493749 -1.2248921 -2.4924128 0.21286531 3.994542 3.572815 2.015467 -0.34963593 0.97082824 3.4493353 -1.5034648 -4.5100045 -4.3368006 -3.2881243 1.7693653 5.056227 0.5001276 3.1530876 -0.727407 4.6844163 2.3293207 3.822853 1.8775483 4.6002526 -0.62674636 1.8981206 -4.464292 3.3172302 -1.1252532 1.7527 3.6689284	4-nonylphenol is a member of the class of phenols that is phenol which is para-substituted with a nonyl group. It has a role as an environmental contaminant.
485851	1.6455904 7.3701572 -0.0012049079 -3.969433 -6.4496636 -12.88163 -3.1261399 -3.4669695 6.2806597 6.909248 4.6047053 -5.31305 -4.9148912 13.42427 4.125703 1.3423245 11.002219 -5.169463 -19.525213 11.371938 -6.3258467 -15.639901 -11.088843 -1.915573 -11.16326 0.9930751 0.62272215 12.935454 0.464004 -7.7374315 3.8094244 -2.1696386 -2.1331177 9.476056 18.06424 1.0656446 -3.5453143 9.813443 -4.36629 -0.19765924 -8.539158 5.7373657 6.9590607 -2.9583187 -0.5962404 -4.254836 1.5542403 -0.23273799 -2.8553376 13.158574 10.725326 -6.5193367 7.364677 -0.8062353 8.723574 6.809503 -3.485811 9.31721 -4.3097205 -0.06094484 5.259535 -7.5675364 -2.6058674 15.634587 -6.4832053 -0.695127 4.950443 6.46361 2.5965984 -6.8503222 -3.5391407 4.830972 -11.330194 1.0421029 1.8432621 -6.3184814 -10.780596 12.769399 3.1984293 9.95775 -9.603589 -3.277906 -1.5416667 7.8124156 4.68367 -8.323464 4.758853 -3.7423394 12.981031 -4.6580353 0.5869058 0.4036724 -1.9760778 3.5417151 -3.5863855 4.5483828 3.1774879 2.5858757 -3.053395 -4.023952 7.418067 -8.518079 -11.627792 -0.1567929 7.852448 5.308201 -5.288733 -8.473052 -5.4482136 8.05427 -8.2269125 2.6837533 2.6168857 -1.5673963 13.022562 -8.049505 0.18387991 4.428348 8.113687 6.857723 4.7133226 3.954765 -6.7213273 -2.8203743 8.730034 -18.526428 15.331289 6.926189 -9.173493 8.282775 3.7066941 2.5814154 -15.872265 10.526335 16.925884 3.9676056 5.42586 0.8825195 15.210138 11.919884 -7.2706876 0.68523395 -1.6046934 1.718987 9.984984 -9.942711 -8.7181835 11.409984 -8.686411 1.1773854 0.0454666 1.8452626 -10.3454895 4.373724 4.0596 0.723093 11.824113 6.8605137 11.531723 -5.6407075 -13.068393 2.2844791 -5.6831927 -1.3459845 -3.7257197 -2.7209501 19.616451 7.151349 -11.431021 -2.4022682 4.91051 10.302517 4.5775023 0.46117762 -4.5419545 -2.5620785 6.8244834 11.235968 -4.4818106 -1.5088301 -6.18331 3.9892852 -9.843138 0.7806991 3.722551 -3.4958332 -3.5777876 0.298437 3.2106342 1.5802366 7.8883395 7.4237156 4.495907 -1.6739933 4.9067445 1.3263326 6.796084 -0.03313887 4.7177553 3.8651567 2.0195003 1.4806828 5.7965913 12.757042 5.347097 2.740258 2.7580183 1.0752213 3.527706 8.409313 0.9187292 -2.647947 -6.44202 -7.0089593 -0.7192848 4.7348924 0.5791434 -1.637964 2.0959573 -0.86602056 0.52495897 -4.599029 -3.0584192 5.3707232 -4.498701 -7.0741005 -6.485382 3.1037426 1.2287723 6.2598934 1.4901023 3.4242344 3.4693108 -2.6848779 1.852051 2.073904 4.795028 -0.030341193 -8.6649685 -9.138229 -5.609916 -0.25729752 -2.3850572 1.2314101 0.63619566 -1.5159758 -1.1556273 0.6492371 -2.8431149 -6.5503097 3.9230251 0.9040631 -3.2551405 6.114606 4.085857 6.6584015 3.132931 -8.188647 -0.24067242 5.040168 -9.360593 -0.8345931 -4.4061604 -2.0843146 -3.0691926 -3.1312122 4.2920246 0.17249165 6.959422 -1.886752 -0.077120714 -3.1586497 -3.900008 5.0275626 11.032405 2.7806618 -0.42047185 -0.51595515 1.9034865 -0.42423925 -9.127779 -3.612973 -1.1445756 4.676958 4.71664 -7.731168 -8.6340475 -2.7656255 10.38419 3.9560018 3.847937 -6.1037493 18.352474 -2.6077485 -2.6185644 -14.581334 -1.1567109 -5.554957 4.157314 7.1071386	Sordarin is an antifungal metabolite of Sordaria araneosa that inhibits protein synthesis. It has a tetracyclic diterpene glycoside structure. It has a role as a protein synthesis inhibitor and an antifungal agent. It is a glycoside, a tetracyclic diterpenoid and a monosaccharide derivative.
71627198	7.3821096 11.480821 5.474882 -14.006575 3.1477876 -11.365737 -6.471818 12.676491 -9.195411 8.000537 14.051132 -14.551033 3.1059313 -6.1757326 -3.447645 -9.482916 -1.384059 12.599309 -18.645441 -1.0470538 -11.174877 -6.634796 -0.2430765 -24.014238 -7.18185 13.884923 0.23037677 17.304474 -12.748203 -11.434564 0.94847274 -10.174991 -3.0957305 10.916673 15.660227 11.439934 -8.5468645 27.26548 -3.974369 13.1966505 -6.082366 -16.536871 -2.387953 -7.409773 -20.14534 1.1073102 -3.297031 6.2466025 -3.2036667 10.568303 17.359901 6.8967443 12.695772 11.289494 11.058491 -15.212273 2.4321873 -3.9399953 -1.700597 -6.702161 -2.647376 -21.154537 1.4922752 24.721554 12.182047 2.3336906 0.11070907 -3.444759 10.322544 -4.793525 -0.18699805 -2.0781057 -11.111683 11.6003475 -4.7906394 1.492628 -5.36141 12.3253765 3.8664937 3.6745667 -12.673176 -4.495112 0.16182168 12.287248 3.5640247 -0.15779287 8.809913 8.261702 24.315153 -12.692746 4.930804 12.120004 12.433862 -3.4211855 -1.1558403 -1.7720251 7.3650837 -1.5700523 12.6728 13.752621 12.13281 9.566892 -10.418866 -1.9279921 -20.146086 8.5738 4.052531 -0.17551689 8.411306 19.10318 -9.898955 8.983127 -16.596373 -2.7376354 4.0703144 1.564271 -5.121282 5.695748 13.277404 16.990139 25.164583 5.639577 -14.686608 -1.3427516 9.540687 -31.292986 16.305616 23.447256 3.5003135 15.201423 22.674465 -13.496564 -8.880174 9.676113 15.87015 -4.3649774 10.897139 5.973273 26.676525 1.3223757 -12.300676 1.6810886 -0.600705 9.580363 22.663832 -30.97501 -8.276797 23.546556 -16.932404 2.8077695 7.037847 1.1476163 -15.314724 3.3623052 -9.499185 8.288346 12.2599125 22.378609 30.384933 -2.4071202 -21.239222 5.8461742 -12.466987 -14.970851 15.386832 0.2595158 12.480839 18.641928 -12.813107 14.841379 10.579409 18.17642 -2.616352 1.8053725 -5.4595556 -2.3669841 28.131208 10.054445 -20.285242 -24.354006 2.0528715 3.7835848 -9.750426 1.9665893 13.0060215 8.496082 -3.4919052 1.6144108 10.940059 16.950687 3.8657563 27.680248 -4.0068603 -1.1453573 -2.4442282 1.9148403 4.624055 13.2444315 7.658087 3.5086212 -16.414347 -2.3785965 8.329368 8.763505 4.8178263 -12.978069 2.225559 1.3333215 2.281835 4.0516486 -9.972536 -2.1989083 10.037619 -18.262732 -0.38643825 -2.7527058 -11.716593 -3.590667 20.99265 -5.6671996 -8.002021 11.801543 -12.042773 10.450107 -35.94154 3.4433234 -9.92181 0.4886703 -13.289934 13.012664 1.7519836 6.276373 -10.572106 -10.5653 2.7209136 1.3385578 25.256798 -1.712584 -9.026923 0.48193973 -0.9775626 -5.0217986 6.6531143 -6.6652803 7.677736 6.696982 4.3379183 -3.4559655 -6.1717277 15.96089 12.295605 -2.7719493 -2.3170936 1.728746 3.7978714 -5.246998 12.18817 -16.245466 -12.950773 -8.4152565 4.795371 -10.942626 -0.05216679 -9.344999 12.986915 -1.3204579 0.12043162 -12.353187 15.066372 -7.5663714 -10.262656 -6.061661 5.445258 3.5307088 3.6064959 24.495766 -7.387007 -11.982461 14.67128 -7.1133623 -8.214891 -2.8800402 -8.7915745 -4.94605 17.361814 8.084248 4.5777974 -5.8143396 12.029592 10.720299 17.933172 5.732715 12.218607 -1.5743963 9.174201 -12.989293 9.07089 0.4943828 8.265771 11.442536	1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate.
70679053	1.03803 3.6864462 2.5616412 -5.4729295 0.73311204 -4.881406 -2.6859741 3.3590918 -4.2730174 2.5237093 5.1757855 -7.5288653 -0.5701355 -1.3858867 -1.6646466 -2.0548654 -2.6692388 2.3047607 -7.124574 0.32946417 -5.77399 -3.6497505 -1.2272782 -8.543824 -1.3183167 5.5424857 0.8551639 4.6110754 -3.0939164 -4.372465 1.5355028 -4.776461 -1.7724228 4.1155415 5.494297 4.081997 -3.871287 8.531106 -1.9651278 4.207733 -2.3448617 -7.4608293 -0.95212543 -1.6602365 -6.0794616 0.7262413 -1.3754311 3.3686168 -0.797693 6.4767146 5.361654 2.0070329 4.028129 3.2352629 2.9039083 -4.3977647 2.8627214 -0.14675556 -0.58421195 -2.3389533 -1.3733987 -7.7395163 2.7926557 8.785265 3.0407043 0.4285093 0.48758376 -1.1138837 0.88214797 -1.1322327 -0.62092894 -0.16965094 -2.8099275 3.1136177 -2.2090204 0.6741883 -1.0326838 4.27617 0.41688234 1.5149987 -5.05169 -1.463116 0.8533347 5.0708675 2.2081873 -1.8690944 4.6733904 2.7961307 8.506321 -2.0085459 1.9466597 2.6543388 2.4506936 -1.2611231 0.7464288 1.5489405 -0.114164375 1.1211811 2.092453 4.0692897 3.9891732 3.5366304 -3.895423 -1.7012229 -4.1469107 2.0423424 0.032064274 3.4478924 1.5139374 5.046898 -3.41984 1.3939288 -5.071396 -1.3059032 2.818998 -1.752383 -2.0208871 3.0701833 5.065937 6.0065193 7.4919157 3.6858945 -6.4627438 -0.26427978 1.6168662 -8.227824 4.9585185 8.160067 -0.10848066 2.7079294 7.296609 -2.645746 -3.3707142 3.1393998 4.978422 -1.7337607 2.2893445 1.4873959 10.387631 -1.1980773 -5.190342 0.41296437 1.7262 4.5363636 8.245036 -9.642326 -2.354845 7.1507564 -4.791306 1.875433 1.8634987 0.8816029 -6.3850174 2.1918635 -2.0881398 2.1700077 4.7816925 7.13485 9.238067 -0.23645803 -6.030311 1.3063954 -3.6607363 -5.4345756 4.713321 0.45817006 5.3760777 4.2819476 -3.0570014 6.051941 2.2453625 7.3362374 -0.54133433 -0.974524 -2.323227 -0.14478879 10.189196 5.0862837 -8.1428 -10.269312 0.2826041 0.80454516 -3.9788585 1.7608639 5.091766 2.0461702 -0.36862722 0.35160145 4.734715 6.305053 2.0804815 9.301791 -2.8006206 -0.7633436 -0.70320916 2.0112453 0.21118781 4.3993444 3.3788888 1.1424578 -3.0537455 0.42953914 2.810766 2.4678802 2.4308453 -4.6045985 -0.4005386 -0.18388641 0.13203092 1.024291 -1.2442844 -1.0054954 2.4035363 -4.7051063 -1.0943098 0.6379921 -4.778112 -0.483698 5.9168687 -3.4592335 -2.101924 3.5234518 -1.7980286 3.698416 -11.617719 0.6729004 -4.306097 0.44297135 -5.0619655 6.0470524 -0.17183353 1.6735376 -3.5095656 -2.2233145 2.4086773 -1.4331573 6.8260813 0.87998384 -3.6093736 0.6310775 -0.43705317 -2.2488873 2.3968282 -2.1813345 4.2790008 2.2778404 -0.5278796 -1.703824 -3.7739177 5.1190176 4.4758077 0.27911413 -0.29391742 2.9076202 1.6983738 -2.8976169 3.5902512 -5.9641147 -3.802621 -1.1140237 1.3178897 -3.4528666 0.25170466 -2.7367945 4.142966 0.8469306 2.0362322 -3.8222144 6.788877 -2.1795378 -2.353569 -2.4889653 -1.2832466 0.48468527 3.481343 7.265937 -2.190507 -3.084847 3.995916 -2.4894848 -3.0091805 -0.26734763 -2.1145344 -1.0037968 7.7324166 1.8479685 -0.6250283 0.33990818 5.5035625 3.7251558 5.7922 1.6152055 5.4104214 -2.7765062 1.4674304 -7.192232 1.7344084 -0.3235104 3.4150987 3.7449527	Tetradecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of tetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphinganine.
785	-1.1068811 1.2117969 -0.7225393 -1.5807316 1.5681448 -4.1383114 -1.9511548 1.3481301 -2.3817105 0.7606161 2.4169097 -2.6614738 1.4713683 3.3705242 2.7198987 -0.24398723 1.0378637 0.5785452 -4.19103 1.7217889 -1.4643642 -2.2918808 0.68080735 -3.3070261 1.5513853 -0.5894587 -0.35613394 2.5613797 -1.1692365 -0.8231751 -0.64299744 -0.9259743 1.2943795 1.0072219 -0.55113006 1.3864878 0.9377025 0.41346753 -0.11872762 -0.5753751 -1.1623088 0.8480782 1.3211416 -1.9243639 -0.5001642 -1.0227069 3.358167 -0.96680117 0.012430154 2.7725744 2.5889645 0.9580089 0.7273956 0.9459294 -1.7859057 0.6446674 -2.7898126 -2.262511 -1.3548601 0.117963634 -1.7424427 -0.45027208 -0.120762706 -0.22692144 -0.24600776 -0.12658094 -0.3486882 -0.35037953 -1.679576 1.7983885 1.100388 0.9700796 0.4419142 1.173309 -0.9682912 -2.0457482 -2.2936904 3.1175876 2.549985 2.0981429 1.2010331 -1.7369367 -0.2590921 -0.7522769 -0.5276665 -0.93977916 0.814664 -1.311281 3.460326 -1.0056903 0.054528665 -3.5424466 -0.41218278 0.43580246 0.60359126 0.32674092 -0.1669186 0.39239305 -3.7987642 -0.16003221 -0.5203704 -2.1643636 -3.0754726 -1.4008975 2.7185032 0.8661195 -0.79552853 -1.7992336 0.96858186 -0.78624934 -1.8518211 -2.1003127 -1.0131919 -0.6671843 3.1649623 -2.1954584 2.1391537 -0.68404865 0.1874811 2.43698 0.26370692 0.14647979 -2.3129525 -1.1907393 3.5642817 -2.33516 0.59880304 3.1305997 -0.21191132 0.309998 1.2451235 0.57778025 -2.8913858 -0.99535334 2.8496134 2.1068301 -0.95428586 -1.7262706 1.2241871 1.5472106 -0.7073356 -0.099394396 -0.24735522 1.9111966 4.826456 -2.8544297 -0.32114792 0.18453223 -2.7525148 0.7883921 4.2435913 -2.1076024 -5.2659097 1.1862242 -1.4815637 1.0663698 1.830657 -0.12650192 -0.37634605 -3.449871 -0.3982236 -0.5732417 -0.5122961 -1.2069212 2.6464343 -0.82996553 5.138824 1.5168852 -0.8709928 -2.7099938 -0.25288123 0.25609595 2.9221497 -0.44872862 1.4369242 -1.3786108 1.7741617 -0.48799416 -2.7176075 1.0766448 3.1173954 -0.67034733 -3.7482276 -0.7407454 1.8918028 -0.2802145 -2.608667 0.1297984 -1.2100421 1.207235 3.1350992 -0.8368844 -0.059327424 -0.47768086 -3.3493702 -0.29540727 2.3376417 -0.70662194 -0.6907271 -0.9047647 0.79023945 -4.704009 1.2690583 1.0832182 0.1869578 -0.82059336 -0.058773547 -0.63374776 2.9520774 1.3173759 -0.025529044 2.6306546 0.19025287 -0.0444571 1.7004374 0.52840674 -1.1599597 1.0260957 -0.21824032 -2.1448765 0.7702585 -3.7633808 -2.5836756 -1.2221459 -2.9539573 0.015590552 2.2372606 -0.5496644 -0.4201832 -1.437044 1.401213 3.7108345 0.9015536 -0.56200045 -1.7543833 0.11569831 -1.745128 0.76434743 0.47670996 -1.5998715 0.04706052 -1.1470717 -1.13079 0.12487683 0.38721254 -1.2401639 0.5998964 -0.52928466 -1.2007312 1.4719757 0.4150444 3.0548313 0.095683396 0.43090668 -1.5737466 -0.5049677 0.9856488 -2.0735857 -0.58702564 -2.1374834 -0.61982197 -1.5191176 -2.6598349 1.5381962 -3.1662505 -1.0143213 -0.46262783 0.72928417 0.28015283 2.1450326 0.9479323 -0.6008728 -0.36975414 3.9666889 3.5633287 -1.3967123 1.68749 2.349925 0.63307697 0.005567819 -2.629535 -3.3805912 -1.7589747 2.6602573 1.7522925 -1.6854877 2.1196258 -0.3351308 2.625727 0.56387013 0.7531088 0.58051825 2.5654504 -0.54581714 0.283532 -1.9638612 1.5832604 -1.565677 1.1409719 1.0879608	Hydroquinone is a benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has a role as a cofactor, a carcinogenic agent, an Escherichia coli metabolite, a human xenobiotic metabolite, a skin lightening agent, an antioxidant and a mouse metabolite. It is a benzenediol and a member of hydroquinones.
145864719	-2.1840935 23.2749 10.45008 -10.9985 1.99684 -52.213512 0.061895013 7.371571 18.642298 14.159948 9.380173 -24.9318 -21.571756 13.768124 9.417579 -12.266275 7.8385534 -10.121679 -70.23954 26.443209 -26.047102 -41.12228 -25.097145 -29.951193 -24.588161 17.71029 5.424153 26.938753 -7.1593676 -21.861496 6.165554 -14.610978 2.474251 31.333023 49.337017 9.306107 -21.957527 44.089302 -4.455026 7.8132105 -28.213438 -3.809094 -3.8304286 -1.2385542 -21.982588 -1.6700402 -5.0714645 21.237886 -6.2253895 57.66808 27.828312 -2.110603 32.04164 13.760044 37.635788 -7.4703155 -5.98915 21.410912 -9.922819 -9.641433 8.26808 -32.787865 3.6631382 34.343746 -6.330694 -1.4394337 11.741323 8.201579 3.2811158 -20.17526 -0.98356974 5.7539506 -29.101168 17.232016 -2.1371787 -14.807383 -39.552456 38.326485 3.249063 12.494561 -30.113161 -19.709358 -9.369949 19.330528 15.461768 -7.940238 25.820631 12.084827 39.09485 -15.33084 2.2808642 6.4572105 3.516664 4.4598284 -3.720457 -5.9162807 23.008987 4.411018 6.6237106 3.0510318 27.216827 4.534477 -39.87669 -2.4068248 11.529695 16.796255 -0.70261145 4.905908 6.580407 26.607786 -27.026056 19.918724 -2.2495193 -8.101439 38.827637 -21.31125 -12.635005 16.138597 33.4678 33.99135 39.12375 14.178929 -41.27754 -11.801231 23.552208 -65.90339 48.177116 33.742966 -24.906433 27.754559 17.944628 -2.7476583 -35.128197 44.08823 60.33228 5.0771766 21.74706 -3.4752164 53.516254 30.20544 -30.834017 -0.1756551 7.639672 17.03247 67.49156 -36.411198 -25.87933 53.456123 -36.92963 5.7860217 23.600382 10.186894 -32.765182 11.317855 -6.145734 17.911352 52.20085 37.294212 62.867622 -11.122335 -53.070877 4.0808415 -31.777557 -9.206091 23.629648 -5.111469 73.242386 29.047634 -33.532917 8.960556 25.295977 39.191444 16.93378 -7.207407 -13.027741 0.89594775 52.223873 40.148605 -25.026596 -23.707039 -23.805294 9.632367 -30.680971 4.221533 14.899571 -0.30425686 5.108021 -13.369902 20.113304 11.2329645 19.35635 34.144234 1.6712502 14.2837105 1.8403406 17.422073 9.285642 12.632004 11.357282 6.967843 -7.821694 -6.61956 21.21904 39.308624 18.284256 -11.862599 -3.752871 -1.118687 -0.8226379 20.94942 -0.49207145 -7.8747206 -11.150596 -21.37649 -9.118654 17.661102 -14.0765085 -2.4082062 20.990896 -19.514713 -10.148535 0.9898747 -9.128073 28.33141 -39.459213 -21.826885 -28.785439 8.682857 1.0580794 22.930046 1.0218083 11.953305 0.38285977 -2.1408722 -1.7439227 0.47500306 42.372864 0.5383544 -38.873795 -15.76929 -7.1589136 -10.931492 2.6820626 -8.617704 25.343304 10.12002 9.452668 -21.379137 -12.81682 4.8769646 17.969263 7.2656446 -15.07424 18.18039 13.976402 14.320759 8.919135 -45.005344 -23.80123 3.4915192 -13.97017 -22.037485 4.788451 -7.254876 12.819633 -12.083134 16.811089 3.0270674 34.708847 -7.4499526 -1.7263095 -6.4267926 0.16109604 7.8706627 40.915333 46.648697 -7.457975 -21.958792 27.53547 5.5762477 -8.063006 -11.205305 -2.547144 1.7379212 40.199776 -16.966589 -12.971008 -8.827566 40.03035 16.107746 25.556734 -13.518632 53.98003 -7.6034565 13.497022 -47.563087 0.5785692 -11.494731 26.377396 18.363226	Alpha-Neu5d5N;1,5-lactam-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc6SO3Na-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-O{[2-(C14H29)]C16H32} is a neoglycolipid consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, onr fucose residue, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a glycoside, a neoglycolipid and an oligosaccharide sulfate. It contains a delta-lactam ring.
129320393	4.412455 7.0597014 -0.07046415 -3.039706 -2.3701243 -4.609887 -5.8475533 1.1571816 -7.0697794 5.0862985 8.707389 -3.6202447 4.505944 3.612989 1.8564374 -3.0568652 4.3739038 2.5594726 -10.523345 3.8597424 -1.1428813 -3.2212749 -1.5061278 -4.652359 -5.659426 1.4986253 4.608635 7.536355 -3.1114745 -4.00349 -0.64860815 -1.7336314 -3.187403 2.5697691 10.503295 4.4323354 1.022794 0.794338 1.3943837 0.8566703 2.6247 -2.9366016 -0.66802484 0.8224946 -3.4860594 2.6904888 -0.58975744 0.10998753 -1.5978634 -0.8714087 4.2911625 3.825883 1.909624 2.3192294 -1.6209166 -1.8662133 -2.7470446 0.73457927 1.8640543 -4.06418 0.30660382 -2.8158803 -0.8241359 4.8092213 0.5586615 0.9951967 3.0658383 0.9384755 2.7640417 -6.345486 5.262338 0.29135075 -4.2945957 -0.6621053 -1.0423388 1.81252 -5.1913986 5.9306316 2.6268487 4.2873163 -2.563735 1.7561263 1.6029989 7.947519 1.0735848 -2.234985 -3.399813 -2.6648312 7.198355 -2.9366772 2.0348175 0.47941333 4.1831474 -1.1195831 -2.2719595 1.6896315 -1.6581762 -0.11856715 -1.827951 1.6051172 3.9069855 -1.2903053 -3.325545 -1.6539599 -1.3627495 3.619768 -1.6826375 1.6930625 2.2059731 1.9188159 -2.7204993 -1.5195503 -7.117778 -4.291306 -0.7161334 -0.04070585 -6.294686 5.010391 3.2589507 5.9144673 6.1691008 -1.2114763 4.154237 2.329773 4.824008 -10.273213 5.8838377 6.1321073 -3.2949154 4.281457 5.3190804 -2.8912637 -2.3991175 1.7130891 4.6246886 -5.1579676 0.6142844 -0.2581419 6.2940264 2.6827466 0.6888419 0.85568273 2.6456788 3.1414528 5.0046353 -8.638435 -3.006786 5.174213 -3.6203828 -2.6467333 -2.0578346 -1.6237106 -5.217879 3.1120837 1.4879588 -2.022484 -2.3094587 5.230676 6.4877753 -1.6334372 -4.944873 5.900138 1.9610698 -2.08571 5.8354087 0.39938688 2.232902 6.6085987 -0.3091185 1.8998265 -2.7271762 7.051198 -0.8281045 1.982455 -2.2498543 2.958752 6.834306 1.5357627 -1.6723381 -1.9640077 1.7771882 1.1834687 -6.2823462 -3.1011417 2.994508 2.0055842 -4.1145716 -2.1648881 1.4404869 3.0314584 2.5853474 6.7892084 2.3801758 -3.4030404 4.514861 5.4735184 5.735718 -0.113831475 4.5657988 2.0132768 4.0098853 1.617204 0.16760689 -2.0653932 2.1983492 -1.9440908 0.70673126 -5.721907 3.6690073 -3.0307264 0.3497144 2.6106606 5.3597145 -3.7146823 3.252925 -2.1588914 2.73073 -4.2721868 2.1413603 -1.4119107 -0.47870958 4.629588 -1.417664 1.6542562 -7.2060113 2.6747777 -5.612005 -1.519007 -1.135006 4.1140676 2.7379096 2.411471 2.8368976 -1.3251771 2.7583957 -3.0623589 0.69427127 -3.6340988 -3.6732397 -7.540072 -3.885935 -1.4107605 0.9266683 -3.486148 -0.30457643 4.653591 -3.7781956 0.1615626 -2.6897974 5.341901 3.8534892 2.3464942 1.0942817 1.5977705 1.7072347 -3.9778137 5.3414016 -0.4449379 -5.1444807 -2.8072712 3.274409 -2.8685985 -3.2854621 -3.0689187 0.30360317 2.69209 8.416443 -0.307968 4.8622174 -0.056225434 -2.6831148 -1.3280742 -0.7620411 0.14247195 -0.727039 5.792456 0.9434009 3.784228 3.4876637 -2.8801777 -5.6754084 5.02171 -3.7890058 3.5293267 4.1234236 3.4766665 -0.2970681 0.5362525 4.2062364 4.961785 2.7143888 1.6675498 0.986488 -0.5880233 0.7365323 0.99358094 -0.6780517 2.6771276 0.6788159 0.6453797	(2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol is an amino alcohol that is dodeca-2,6,8,10-tetraen-1-amine in which all four double bonds have trans configuration and in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group. It is a primary allylic alcohol, a primary amino compound, an olefinic compound and an amino alcohol. It is a conjugate base of a (2E,5S,6E,8E,10E)-1-ammoniododeca-2,6,8,10-tetraen-5-ol.
53476539	-0.4884845 20.980255 1.1210276 -20.95447 7.754478 -36.30553 -10.396442 15.516172 -5.927056 12.458508 15.676692 -28.497913 -1.7174332 -2.5853534 0.08789157 -13.473949 2.8173716 -7.2502017 -39.37256 16.110176 -25.554588 -19.899363 -18.925962 -22.670424 -16.3638 8.268235 10.303299 18.563091 -11.003355 -26.710732 3.0220766 -6.788028 1.3184421 22.823887 20.786604 11.256749 -6.942716 20.663675 5.2747583 20.506725 -13.873161 -0.51437813 -9.249709 -0.60661995 -31.62595 -3.380871 3.0228052 6.3988104 -7.411419 22.24393 21.490456 4.002016 8.499322 14.515717 21.041063 -5.7545424 10.028359 2.5483549 -7.402854 -13.669367 1.5805914 -13.816974 22.456455 13.039658 -19.123814 10.911323 15.190256 10.975395 -0.8103489 4.191513 4.0298915 14.818754 -28.91233 4.0700736 -12.216937 1.0757893 -20.857697 2.826432 5.798746 22.097582 -25.87078 -17.016773 -11.52109 22.644299 12.85211 -10.934066 5.813957 14.007925 20.30725 -5.022217 -7.32816 1.7685335 -1.9960203 13.211871 -6.9918914 -0.23259959 6.529874 -7.0781946 -6.5803576 6.947071 10.853304 9.410558 -17.514206 -7.8972106 5.2715106 -11.461877 -1.4775792 -0.517061 -0.38519877 25.4942 -24.203808 -8.349503 -19.82952 2.3872607 15.962995 -10.778101 4.9865437 14.144566 14.807819 20.017982 17.688824 -3.3825507 -24.473846 -3.1146057 16.095575 -28.265686 43.183983 29.629465 -5.5069466 16.622225 28.76512 2.7915356 -21.924149 31.052841 27.19459 -7.206599 -4.259235 -4.3335915 41.96791 10.868081 -1.5597572 -13.133109 9.077798 21.77313 34.55428 -28.776327 -8.705989 30.404202 -31.397423 -1.1082085 16.107094 0.42482102 -19.77371 6.660906 -5.7761807 1.8066403 27.839144 19.31829 30.037771 -15.476879 -30.848597 -0.99534976 -19.926039 -18.663162 12.45225 -22.71838 44.45256 15.730034 -16.888937 -1.1959807 -5.12961 14.312085 15.078944 -1.6076336 1.9397506 -11.861336 33.889935 23.747004 -22.100962 -30.74271 11.424541 -5.226835 -11.299225 3.154554 22.481836 6.0679727 -7.4550867 -3.0817919 12.027567 11.151381 32.81372 18.316216 4.7793474 -10.215798 -12.74535 7.1358676 6.766585 3.7428555 6.402836 -5.5994644 -14.028344 -16.667236 10.652633 22.857712 -0.80491996 -4.2538667 13.637463 6.165947 17.44554 16.533873 4.09072 4.3145847 3.6028955 0.1032158 5.002561 18.232313 -15.666407 3.9412344 11.672237 -1.1963079 0.879289 -3.277212 -14.106495 10.699732 -29.151697 -2.2248597 -9.568608 -0.59172505 -14.836819 9.318074 -2.552883 8.781746 -23.133171 -7.292917 6.023421 11.441569 21.675423 -3.1747198 -4.2951875 -0.43860424 11.785358 -0.30038238 -3.0050108 -5.160988 12.092391 -9.325492 2.3532915 -7.498585 -10.691619 5.7378287 25.263714 9.354814 1.2032001 12.060838 -5.7387323 10.068693 17.899086 -23.48627 1.7466983 -5.1296654 2.9418015 -19.35631 -6.1318617 -1.4790945 8.371041 0.6374506 11.106258 16.270308 19.160763 -7.8886704 -7.253515 4.5513415 14.637584 8.10896 27.415682 -0.2687577 0.030290693 -5.135759 -4.1194067 0.6252096 -9.136917 -6.2382717 -2.4110782 4.31989 21.304623 -7.7233205 1.9646162 -1.6286163 9.929413 -10.773431 29.471832 -6.5288835 19.040848 -12.372155 -1.2307847 -23.862114 0.021866098 4.8617945 12.083033 10.674154	Microcin c is a member of the family of microcins comprising a heptapeptide covalently liinked to 3-aminopropyl-AMP via an acylphosphoramide linkage. A potent inhibitor of aspartyl-tRNA synthetase. It has a role as an EC 6.1.1.12 (aspartate--tRNA ligase) inhibitor. It derives from an adenosine 5'-monophosphate.
44229137	6.77045 20.703838 6.2301064 -8.654238 6.421564 -27.452814 -7.7903066 15.060326 4.2959113 13.816962 22.821548 -16.219559 0.5887495 12.98633 9.698196 -10.65116 7.076075 -0.88872564 -34.568195 15.5358095 -21.715807 -18.863655 -17.016571 -18.343554 -17.086975 5.917252 5.1122293 21.289991 -9.074403 -15.686717 -0.72685516 -2.5709639 4.1533556 16.41725 19.451538 9.350009 6.1494737 17.594664 1.1537606 3.4412298 -13.440984 1.7602131 -4.169624 -11.112371 -13.624757 -0.7430332 11.982599 -3.7263398 -3.3984568 7.70385 24.872196 -2.11728 12.971715 10.5732565 16.753155 -4.2644744 -0.3174434 -2.7805607 -10.006112 -11.979462 3.9468253 -9.750383 7.032732 12.580744 -3.3612807 -1.2607827 7.9736047 1.6527905 5.2652965 1.7573693 2.4601996 7.1588845 -19.69437 7.236759 -3.8379683 0.31128564 -22.963234 11.316838 9.843944 10.181278 -7.1788797 -12.781204 -1.9870088 6.1149445 2.687987 -3.4731238 9.092905 5.903136 18.630272 -9.311231 -5.3383036 -4.268746 6.5119033 3.3624306 -6.921899 0.4076912 16.00953 -2.2521126 1.7962798 3.0191326 9.827979 4.814107 -12.481857 -2.3482535 -0.61934763 -1.9784377 1.0631889 -6.6282244 8.97525 19.90247 -19.149284 -6.872214 -13.518639 -4.0234637 19.022455 -1.1188555 -2.0868592 0.6507964 13.804444 14.084327 20.400532 -4.4546065 -24.41546 -1.2927493 15.470298 -25.994177 29.66686 17.127056 -4.4246116 20.308157 11.9096155 0.33583197 -20.921986 17.210781 26.549978 4.848516 6.8346586 -3.603929 25.925323 18.620356 -0.7158506 -5.8323064 3.331674 16.736126 29.321424 -25.03752 -5.1887336 25.315802 -22.670315 2.929229 17.592373 -0.029620567 -26.89393 2.6259968 -5.569287 5.8762016 17.719471 18.55313 21.280449 -14.06041 -13.968918 2.9190202 -19.068377 -11.162129 13.828158 -13.164767 29.571438 14.063377 -19.13571 -3.6323273 6.7963786 12.935247 12.970375 -7.440143 2.7515926 -7.6511035 23.727556 9.1971035 -0.11014019 -3.6494203 4.3734536 -2.0288513 -10.672925 -5.378547 11.903433 -1.4278655 -6.3988156 -2.2662003 1.7238637 -0.7948655 16.10178 10.395877 3.9837537 -3.00677 -9.0379 5.2552123 5.955002 -6.3500595 -2.7384505 -2.0503712 -6.8613925 -13.304044 12.003999 18.224218 2.1719468 4.065327 2.4256997 -4.307594 16.324333 13.546034 1.1733398 5.81819 0.9401582 3.5238054 1.5513328 10.592587 -3.9724252 8.616524 11.7502985 -1.0172967 0.14505605 -11.358988 -12.446349 6.3541837 -16.894287 -10.548782 -0.29718715 -1.0723724 2.1229978 -4.2218413 0.01689145 18.297817 -4.3361936 -8.012199 -0.2303482 1.0135905 14.892854 -5.219446 -2.2677364 -5.7855897 7.679497 -1.7791027 -2.4439156 -7.743336 12.821559 -1.0296499 3.0956192 -5.690633 -4.2437334 0.0066166967 12.8354435 10.640496 8.119263 -0.14948854 -4.7602324 7.559146 5.528486 -20.641747 -3.659156 -6.516997 -1.487878 -10.451988 -5.8466597 -1.8100374 2.9531817 -3.3107548 5.873833 5.402327 9.218059 -4.1447964 1.238843 4.4179163 14.70272 3.2679882 24.505175 2.5027852 2.4389548 -8.865141 1.6196747 3.884995 -1.6860322 -9.002831 -12.041018 4.220612 15.03687 -10.472525 2.285212 -7.6222982 9.31836 -4.290403 15.655384 1.4707985 16.20323 -6.9877996 4.924582 -16.98672 -3.4304693 8.491249 6.9807205 9.644296	Feruloyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of feruloyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a feruloyl-CoA.
122391323	0.5952091 3.4779572 3.3194644 -7.823799 -0.9515269 -7.7660775 -0.6888778 4.1292243 -3.629558 2.6518323 5.825882 -4.557752 1.0442772 -6.1373005 -2.4201097 -5.5852838 -2.8998725 -0.25426558 -5.1025386 3.6801803 -9.054978 -7.4047575 -6.600675 -8.590661 -1.9413335 5.903532 5.487174 3.7953203 -2.3773067 -8.258535 -3.5351777 -7.5771446 0.8122883 7.047499 3.4300714 4.0007935 -0.7503295 6.6978283 2.130217 9.898467 -3.9727275 -5.3494525 1.007173 0.7581179 -7.7188454 1.3943146 0.972002 0.71513 -4.9943357 4.4763036 8.2787075 1.3738177 4.1471577 5.6265626 6.5850205 -0.68529373 4.576024 -0.5092914 -1.9196262 -0.58814335 -0.065410495 -3.0388687 4.097581 3.9492261 -4.0583663 4.025761 3.8284454 0.2369315 1.4093585 0.33922756 1.878216 5.5471406 -5.710379 -0.9022996 -5.8819103 -0.21955305 -4.000483 -1.9370579 -0.853701 4.3912263 -6.6831894 -5.8217926 -2.1377802 3.2017815 4.185806 -3.959711 -0.24373092 6.7727914 1.6060823 2.4139419 -0.7070964 3.1951716 -0.60399747 4.3182554 -3.5763574 1.0199115 1.3718137 -1.8808101 -3.3353171 0.7966858 3.46201 2.7886512 -4.5638213 -4.1389227 -2.371716 -2.4022646 -1.4484863 -1.9540681 -0.69769394 5.976366 -4.5881405 -3.8838644 -5.2500944 2.0774252 1.3536761 -1.2343391 1.6981335 1.4054251 2.5693133 4.189023 5.194668 -2.4546378 -4.5146294 -2.3540788 1.937097 -6.378152 8.372757 7.978165 -0.14759113 2.472989 8.688236 -0.61797553 -5.1024976 6.430422 4.6683545 -0.29745823 -0.26451415 -1.706305 12.083221 -0.5560994 0.36763322 -1.2133523 3.187542 8.145904 8.141643 -8.508557 0.38412637 6.0480156 -3.9202054 0.8362645 1.3973161 1.3935461 -4.724364 -0.443663 0.18554884 -0.30017918 7.0156016 3.3512077 4.788003 -2.0690613 -10.498177 1.9619997 -2.760236 -6.529127 2.2183862 -9.313349 8.343195 4.083182 -7.4088774 3.368533 -2.2882524 3.0142746 1.6943318 0.0035645962 1.3039026 -3.7393646 9.703123 5.63197 -5.431202 -10.394337 7.41671 0.3260347 -4.3933997 3.4382756 3.6267443 2.551642 -4.7144747 1.8445911 3.0338743 5.8062863 7.3118434 8.931591 0.05909531 -3.3163548 -6.662506 1.2505113 2.4909809 3.2411315 2.2102613 -2.2917542 -7.069161 -3.1580715 3.052518 6.3051534 -1.6565461 -2.9176505 4.0117335 2.915421 3.357359 4.078061 -1.5434499 0.5851897 1.183799 -2.4486647 4.400004 1.3581579 -8.807277 -2.27958 3.1005375 2.4846952 1.8842596 4.659911 -4.254225 3.263031 -9.203843 0.007872477 -0.28758517 0.6026027 -6.271573 3.5005138 -0.23864728 2.89793 -6.882002 -3.7890134 4.1858945 1.4743105 5.9440103 -0.9101916 -0.45214087 2.735939 6.011418 0.23529297 -2.0248282 -2.1149468 2.037871 -4.899546 0.38820335 0.8763577 -6.2833114 2.656683 8.339697 2.8878825 0.26434278 3.1979592 -3.1262512 -0.59557885 8.084333 -5.2056975 2.076954 -2.854376 3.5137157 -5.6745133 0.15955372 -0.6564836 2.0234678 1.4289374 3.57075 2.4070435 9.248064 -3.4874995 -3.2400997 1.4616172 7.0540295 6.925323 8.426966 -1.8654199 0.7773173 0.08002281 -4.139818 -2.6155708 -4.615505 -0.17413849 -2.520895 -0.14357695 7.1122003 1.0553912 0.26125523 0.8180361 4.3483133 -1.4239395 13.186759 1.4731098 4.3841615 -3.663209 0.4013264 -5.660274 1.2442096 1.49612 7.1694403 2.2738767	S-(chloromethyl)glutathione(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(chloromethyl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(chloromethyl)glutathione.
10635	7.003547 4.608048 -1.9754771 -1.3819926 -3.004088 -4.016136 -4.6458826 -1.3469244 2.631976 6.9558268 6.412007 -4.8791833 -2.239886 9.866968 0.95994234 1.1172636 11.2964115 -1.5969542 -7.0242796 5.791554 -5.5777674 -6.935791 -7.644349 0.15122356 -8.000349 1.9932631 0.34916046 13.787704 0.006085895 -4.5270076 1.6721246 3.0612495 -0.40357706 5.357298 10.079585 -1.2333736 -0.96520513 3.6203465 -4.084036 -0.33343366 -5.701545 2.360772 10.925015 -0.42004836 -0.19821534 -2.3263474 3.6627057 -2.6394875 -2.7074127 4.207122 4.5315313 -4.147806 4.1444755 -1.564307 1.208002 7.696124 0.4752707 6.3224506 -1.7448162 0.7621039 5.6676345 -5.621781 -3.1933067 8.762281 -3.562257 -3.003359 1.538654 4.815315 2.4407918 -3.589075 -5.379565 1.8587352 -2.8554647 -0.9461952 5.719236 -5.955192 -1.5751845 8.891071 4.3347154 3.5712926 -3.0077147 -2.4052715 -1.304642 7.4139175 2.2179792 -6.9130487 4.0699916 -4.4664726 10.726224 -5.58873 5.540689 -2.4869053 -4.26744 2.4635642 -2.9850676 4.605388 -2.2527444 0.5959858 -3.552725 -1.5075355 0.40041643 -9.439589 -8.174522 1.2222209 7.166978 4.6134176 -7.5638967 -7.5848336 -6.2454557 7.694565 -7.9883237 3.1131814 7.4971766 0.042478077 7.2960787 -6.0198345 -0.30428952 -1.3038287 5.1659384 6.9926825 2.379138 3.3099072 -3.6678088 -3.5971444 7.4172487 -9.109883 8.573718 3.0726986 -4.5842943 8.02129 2.032469 1.9012604 -8.611071 1.8078195 7.902919 2.6411743 6.7469172 4.0440016 5.9693027 7.117112 -5.316775 0.47120687 1.3821923 4.769402 -1.2597594 -1.5968289 -5.906049 5.705942 -3.4876907 0.20666993 -3.3840244 -1.1723244 -4.43953 2.0108044 4.4755535 -2.383678 5.129714 2.7352028 5.106499 -3.6280704 -6.5289783 1.4664192 -7.4453773 -2.9724395 -11.488506 -2.8356922 8.248345 1.2888361 -3.3802128 -3.1620896 -1.4937932 2.648587 1.5770861 0.74464667 -3.1367686 -2.2525525 -1.7722871 7.0836687 -1.4390202 4.5147414 -2.6787443 5.603744 -6.739435 0.0231321 5.29921 -0.22994798 -0.43937662 -1.185421 2.4566846 2.495303 6.8788815 5.763253 5.1655407 -6.452356 1.9200057 2.7350705 5.6672225 -0.30389032 1.8848199 3.4841502 4.4738803 1.1924126 5.3655076 6.43235 5.712447 6.3021655 2.578522 -0.24935001 0.81573737 5.799341 -0.10110137 -1.4222215 -4.8588667 -5.239061 2.2809968 2.9971035 1.3982205 -5.03839 -2.193469 1.1250074 5.5630116 -6.4752917 -3.2682686 0.13445875 2.8161001 -7.202666 -3.0093074 -0.3691694 -0.26908195 4.9825706 -1.4694209 -2.1071632 5.269669 0.52699697 0.7746129 3.783615 3.0253332 1.7013867 -0.2349304 -7.3280363 -5.8217454 -3.3870451 -5.002317 2.1344962 -5.711079 -1.0675899 -0.06369671 5.787989 -1.532411 -5.1365886 1.9991052 0.9105483 -1.7469366 3.1516278 -0.3123828 7.878 5.6104484 -4.18979 1.170893 1.4619386 -6.6722603 2.1501925 -4.417318 -0.033052325 -6.2185483 -5.129692 0.9593345 -2.9269123 5.349823 -0.030285347 -1.6137391 -1.1843008 -3.955555 6.1954045 7.3483896 -1.296489 -2.0475829 -2.9217634 -3.3375485 -7.270587 -8.908032 -4.7776833 0.89338475 1.1551167 -0.81350386 -7.814733 -11.755324 -2.0810766 9.966572 4.188127 1.2145808 -2.8045456 11.31886 0.94111603 -3.1928568 -9.746542 1.8952118 -3.7213495 1.2593998 5.110618	17beta-hydroxy-5alpha-androstan-3-one is a 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a 17beta-hydroxyandrostan-3-one and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-androstane.
24778945	7.152771 11.049615 5.0523367 -13.965965 7.3734407 -11.462091 -5.8787627 12.185067 -10.148239 8.184569 15.612087 -16.21511 4.366237 -2.1782184 -2.360865 -10.360674 -2.685706 12.654585 -23.315882 -0.19889662 -10.529805 -9.160104 -0.24163753 -24.434896 -9.182539 15.986192 -0.65563065 21.041395 -13.17282 -14.251986 1.0351783 -11.434785 -3.8976023 11.487204 17.29323 13.310925 -9.446826 31.98603 -3.6415324 13.97622 -6.3018494 -17.375683 -4.0331845 -7.7496147 -23.3454 1.5302095 -1.4702853 5.0344725 -1.6360593 9.840778 18.3151 5.660578 14.623922 9.298684 13.144812 -17.194624 2.4965835 -3.6093323 -1.9593961 -8.812871 -2.6562097 -22.937437 3.5199919 26.330757 11.469275 3.2251801 0.24653219 -4.5437984 11.093615 -6.547804 -0.62618816 -1.5508785 -11.965663 13.691266 -3.323728 3.4725604 -7.926766 13.212618 4.148803 6.2029786 -13.37624 -2.9844496 0.0795359 13.795113 3.2149096 -0.42071533 9.9559555 8.599986 27.030994 -12.691366 2.9592414 12.829037 14.892383 -3.971446 -2.3794873 -0.7739824 8.434731 -1.2574543 13.7296915 15.563209 12.6507225 10.341398 -9.308017 -1.26829 -22.841833 9.524634 4.3337007 -2.6919756 9.787664 22.832653 -12.313071 9.12737 -20.675257 -3.5091734 6.104926 5.239588 -5.216891 7.608067 13.117978 18.39818 27.32911 5.492053 -15.136658 -0.41618642 9.746691 -39.24391 20.281092 27.11631 3.1307817 18.14088 24.277424 -15.988139 -10.10565 10.054002 16.461966 -2.7594237 11.150831 6.523062 30.191772 2.0196946 -14.449396 3.1880255 0.24086249 9.579411 26.33564 -32.938774 -7.6078916 26.204323 -19.585352 2.5452738 8.345246 0.6849104 -19.320599 4.7653985 -11.697542 10.215422 11.484399 24.637417 34.366802 -3.0222867 -21.886883 8.314583 -14.492156 -16.401379 18.671188 0.0053555453 12.464895 22.351524 -11.871442 17.054844 13.752899 22.00666 -2.0789084 3.8081155 -5.130048 -2.0511327 33.968964 10.426337 -23.615458 -26.651194 2.9931931 4.624992 -11.143387 -2.098699 15.601359 9.701532 -7.036591 3.230994 9.742839 17.59692 7.866435 30.763641 -4.500583 -2.887089 -0.9719595 1.7385682 3.2837808 14.952851 9.090774 4.4196053 -16.913582 -2.8471582 7.622881 7.2459903 7.1095715 -12.663656 1.9750896 -0.27327475 2.6410897 4.159745 -11.151132 -2.6441636 9.427884 -19.098812 -2.0071099 -0.7883938 -12.268433 -1.2949667 22.871672 -6.717914 -7.8272896 13.733548 -12.75227 9.010837 -38.215935 2.0512915 -12.32378 -0.05999697 -11.058212 13.92629 4.7467566 7.5090165 -11.427148 -12.905539 4.4841957 1.9616901 26.586952 -1.3639988 -11.822324 0.3425588 -1.8849566 -4.313576 8.040247 -7.7755446 7.9492297 6.675621 4.153076 -3.6000798 -6.4571157 16.739502 11.057454 0.77645373 -0.48130965 2.2369375 3.665216 -5.038388 12.648255 -16.671175 -14.169188 -10.321869 6.389728 -12.481676 -1.2542144 -11.692466 17.054007 -0.67129076 1.5523585 -13.641374 16.098549 -7.708924 -12.121388 -6.288538 6.924082 4.4877 5.1452193 26.0542 -8.006014 -12.201643 15.458721 -9.402525 -8.063764 -3.6204395 -9.790958 -4.2353926 18.267653 8.913154 6.381019 -5.751998 12.42158 10.095704 19.537899 7.1938477 13.456809 -3.123799 11.790638 -15.533969 6.6230116 3.4776442 9.068079 12.501323	1-[(9Z)-octadecenoyl]-2-eicosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups at positions 1 and 2 are specified as (9Z)-octadecenoyl and eicosanoyl respectively. It derives from an icosanoic acid and an oleic acid.
45266517	-0.7630216 3.4303575 -7.1036572 -1.5751363 -2.872841 -6.809575 -3.672494 -0.18298864 -1.6561415 5.7371745 1.7139456 -5.569337 1.6886809 2.9474475 0.119779505 -2.886944 2.215849 -1.5284352 -7.3958797 6.8149014 -3.3766055 -5.227384 -5.8968954 -4.942248 -4.170833 -0.058566466 0.2794708 5.102157 -3.4419587 -7.4914284 -1.1738855 -0.8383163 2.2955241 8.642536 4.0769243 3.5327134 -2.7039304 -0.10288593 0.1474464 2.785254 -2.9621658 5.3060994 1.4800847 3.6528862 -3.6990547 -3.0206914 7.3674703 -6.162136 -3.3722494 -0.90680766 7.6552477 0.3080014 5.8938494 3.9753413 3.9065588 1.6583447 -1.1475635 -2.3130255 -2.699376 -3.478834 3.1769936 -5.542242 0.6651137 5.8291297 -6.806928 2.923621 2.804313 2.7385888 -2.2235389 3.6693811 1.9987732 6.0521183 -10.594418 -4.932522 -5.0583467 -3.911971 -11.409501 2.5974562 5.7059674 8.098675 -2.8589067 -7.12506 -0.5471685 5.9610276 0.59890276 0.41278583 2.3396099 3.6180975 10.073143 -2.7161944 -8.210907 -2.7532864 -1.9582322 7.5810046 -4.8974323 3.5791724 4.647837 -3.1615393 -2.023377 0.11132553 4.5905952 -7.5710053 -8.14573 -3.3131824 5.2732296 -3.3693576 -0.6660653 -4.339852 -2.5071347 7.504272 -2.503644 -2.096274 -9.952687 -1.846873 4.6798506 -1.2642887 5.6077476 1.0187589 1.5656961 4.894134 3.778117 -7.440332 -3.7302132 0.12015486 7.2198114 -6.5001845 13.63386 4.9251885 0.4365665 7.125884 6.216484 1.9514327 -10.206823 8.790075 9.190067 -3.0675132 1.1323785 -1.1877353 6.0345197 4.319196 -3.096814 -1.229401 -1.438369 2.7482054 10.725562 -4.8282394 -3.4821064 9.110696 -7.6049643 0.4385317 4.855789 -2.148128 -5.8809853 1.0583525 0.93593913 -2.3888385 7.178523 3.1593354 3.777512 -7.6260333 -6.271623 -1.7357293 -11.587163 0.020079762 1.553954 -8.909436 15.108518 6.320188 -3.531076 -3.7655768 -0.85054517 -1.2093407 10.2355585 1.8615416 1.3486768 -3.747448 6.0808916 7.7404027 -0.8302658 -0.41373783 3.4808512 0.779314 -1.1062149 -4.855542 2.7208781 -2.953578 -4.196348 3.5293133 1.2855052 -0.8365112 12.701302 -0.72515494 4.3981495 -1.0979007 -4.4684253 -0.60240644 2.3311589 -0.34541756 0.22796865 -2.4313087 -1.5386325 -9.460278 3.7497315 6.8482294 0.97229844 1.0837059 2.9718018 -3.158841 5.761365 2.7433228 3.588027 2.0472724 4.3248796 5.7308764 4.782117 7.668722 -4.2533884 2.6422622 -0.5096822 -0.76119864 5.270066 -8.00608 -3.682768 -1.7709162 -10.566434 -1.7214327 4.1816473 -3.492464 -4.549334 -0.3941813 2.16755 4.70552 -1.0093412 -2.679263 0.005134277 3.0468905 -1.3217542 -2.0690713 1.4778842 -0.8225274 3.6958814 -7.067063 -1.60843 -1.7890054 -1.2388535 -2.678648 4.751437 -0.22358994 -1.7399496 0.6925942 5.517739 5.815995 1.0297642 1.1767563 -3.7747366 5.5660176 3.2737668 -3.519863 2.5116937 -5.4269013 -1.6305592 -4.6133947 -7.2678485 -0.41857612 -2.9061582 -2.445755 -0.96626616 7.337477 3.9739132 3.471239 -2.2783015 1.1930089 4.383197 6.6071677 6.2126856 -7.3594484 2.335026 0.90477806 -3.921026 -1.044644 -5.6443577 -2.5402374 -3.2005806 3.270445 4.0648484 -4.384771 3.2019434 2.7835612 -0.28397787 -2.0267422 6.4214005 -4.398337 5.5417852 -2.5866914 0.8386594 -9.550538 -0.1906408 4.896884 1.6544762 2.663185	Ceftizoxime(1-) is the monocarboxylic acid anion formed by deprotonating ceftizoxime at the carboxyl oxygen. It is a conjugate base of a ceftizoxime.
70679211	1.6282829 2.3411603 -0.62606585 -1.0788083 -2.3407137 -3.7255003 -1.6536577 -2.2352016 0.1258551 0.9624195 1.0899168 -1.257867 -0.8371937 2.3173475 -0.6076319 1.9523112 4.118436 0.0035265833 -2.7049675 4.183793 -2.0966253 -1.1420147 -1.0107454 -2.6808467 -3.0465405 0.16962105 0.48562533 3.703777 0.09975205 -0.29114515 0.42009217 1.045566 0.92595094 3.8206003 3.794264 -0.029505253 -1.4909631 1.4003417 0.23099989 0.8668996 -1.6942244 1.5168043 1.2724726 0.914119 0.44865507 -1.5923934 0.40791908 -0.29826352 -0.3943408 2.5477498 2.2178648 -0.962714 1.1273624 0.35756075 1.3411778 2.1377485 0.9719794 1.2257655 -1.8361772 -0.5138022 0.38976806 -1.4744445 -0.84046245 3.9372923 -1.8929694 -1.2925284 -0.11248962 2.5511274 0.81013006 -0.9977962 -0.7497556 3.951375 -2.501154 -1.036152 0.7334054 -3.197537 -3.669096 3.5375638 2.0196104 2.2362509 -2.2228181 -2.716643 -1.1706536 3.540057 2.6430938 -2.9651031 0.50694084 -1.1003202 4.510253 -1.9331657 0.65674216 -0.30053842 -1.1017169 2.9946265 -1.6272584 1.9468901 -0.656028 -1.0873567 -0.60998064 -1.2745522 1.9601972 -3.457022 -3.9652972 -1.5073931 4.037099 0.40665576 -2.5403254 -2.4686475 -2.6770122 4.267552 -1.7214835 -0.6588547 0.6798423 0.83118546 3.323177 -3.8109353 0.25081718 0.7740394 2.399348 1.2323642 1.1388781 0.22666965 -2.6812565 -1.6920457 3.4984193 -4.3529696 5.232878 1.2380604 -1.4692193 3.0550914 1.9369588 0.52560407 -5.1675224 3.6725109 5.011844 0.98060256 2.5271463 1.3140086 3.754757 3.7971203 -2.2768285 -1.0956632 -0.036195368 2.271948 2.5574665 -1.5228574 -2.5603013 3.8491967 -1.9204654 1.7815373 -0.3773993 1.4207982 -2.8665617 0.88564736 0.5398343 -0.6004001 3.9370227 1.5396357 3.2044754 -3.325063 -5.071503 -0.19566014 -3.1271336 -0.6830842 -2.3208804 -3.1916234 5.8174477 2.156308 -2.4318602 -0.5257223 -1.3994262 1.1363811 1.7508036 0.22850353 0.21523342 -0.6718041 0.77298826 4.3525352 -0.48613113 1.2448974 0.13695443 0.6979966 -2.2649355 0.6844711 2.3902447 -2.138146 -0.6958976 -0.35657063 1.4687648 1.2380048 3.3673475 2.3295734 2.9476223 -2.6739702 -1.2036119 1.5915253 3.349058 -0.2823852 0.88752973 1.0434088 1.2548189 0.06895442 2.1925023 2.8642535 1.1255137 1.6608604 0.6975697 1.4115 -0.25774598 3.1224515 0.9011147 0.21894363 -0.5325915 -0.98384213 2.7312224 2.3816986 -0.80304855 -1.9169018 -0.91837525 0.46340552 3.0003207 -1.9385004 -0.5305923 0.7201848 -1.6204113 -2.4872768 -0.9676158 -0.027489066 -1.6541878 1.0347064 -0.16785097 0.12560962 0.24677244 -0.13536729 0.38436714 2.0991335 1.1818707 1.0502071 -0.57786644 -1.2003794 -0.37312293 -1.969341 -1.9692178 0.28761125 -1.9308441 -1.2949026 0.8094982 1.446968 -0.96121746 -1.0012687 2.275108 0.3120579 -0.8573757 1.1566058 0.21325374 3.0613542 2.4235291 -4.0259037 0.4259255 0.5214158 -3.3572745 -0.6833008 -1.9175969 -0.017960042 -2.6461282 -1.5879633 0.35670358 -0.21113019 2.9652345 0.15047146 -1.0987781 -0.3273833 0.12058038 2.3513079 2.8491452 -0.6090009 -0.8477453 -2.6110191 -1.3486288 -1.9382828 -4.228892 -1.560588 -1.5901206 -0.07282972 0.8163723 -3.2312615 -1.5547268 -1.1633427 3.1836267 -0.51978713 1.5122843 -2.3398037 5.4391446 -1.0918471 -0.5103091 -4.2454324 0.73509425 -2.1124089 1.6849511 3.0564754	Methyl 5-hydroxypiperidine-2-carboxylate is a piperidinecarboxylate ester that is the methyl ester of 5-hydroxypiperidine-2-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol. It derives from a 5-hydroxypipecolic acid.
24589	-0.031150464 0.07167633 -0.58799636 0.53038013 -1.3898884 1.038542 1.1584408 -0.09396145 -0.15056095 0.012935869 0.41822237 0.08560281 0.78156507 -0.5515169 0.6661462 -0.5509234 -0.2294848 -0.64824504 -0.2685335 0.6258395 -0.72617346 0.094679266 -0.25744906 -0.10521652 -0.88362896 0.21269053 -0.5208444 0.16518204 0.4307121 -1.0708656 -0.73221886 -0.043379135 0.46490774 0.49396318 0.55403244 -0.4971295 0.30450878 -0.47951514 1.1710136 -0.20128629 -0.43358892 -0.2136833 0.501728 -0.31304628 -0.3219206 0.10270147 0.8419875 -0.6147742 -0.57176214 -0.3455365 0.6080999 -0.16087444 -0.008558065 0.19188367 0.5828448 0.61212665 -0.30623463 -0.59774995 -0.008724497 0.11235346 -0.064042784 0.22857425 -0.149582 0.5638073 -0.5951936 0.7514658 0.19982886 -0.053999335 0.16768149 -0.23602253 -0.3068304 0.7589534 -0.26041335 -0.3195567 -0.33241302 0.44519448 -0.4012614 0.5921336 -0.22554958 0.37897423 -0.2606963 0.072193205 0.3271879 0.7325033 0.05175122 -0.26179698 -0.10054237 -0.84051275 0.6250152 -0.29686624 0.030123565 -0.800365 0.25232962 -0.27594098 0.069909275 0.20998947 0.68927455 -0.7152999 -0.29505366 0.04410275 0.49105355 -0.2639091 0.028571267 -0.12217138 0.35936773 -0.32685167 0.50315714 0.09635556 -0.5089283 0.43128955 0.15283568 0.5550027 -0.08721633 0.07089656 -0.7158466 0.6614011 -0.11537618 -0.34553978 0.3500043 0.22638077 -0.94133246 -0.037471205 -0.22126225 0.27939326 -0.5282876 -0.27805987 -0.18107292 0.46884862 0.18793818 -0.057336085 0.6385577 -0.8142649 -0.6251422 0.01390747 0.10255983 -0.22125226 0.31222212 -0.4730398 0.38369316 -0.20464888 0.2623316 1.0161829 0.1382226 0.34106088 0.61791486 -0.07889466 -0.8454554 0.564197 0.3643595 0.041296896 0.35751802 -0.27739474 -0.08938584 0.25621986 -0.5332207 0.3982393 0.22417182 0.4189266 -0.7605766 -0.4925661 0.3511057 -0.067227885 -0.17586336 0.9760035 -0.23310833 -1.1987386 0.8489331 0.5372269 -0.4018867 0.6036158 -0.42354512 -0.41097352 -0.1835898 0.49003416 0.4574092 -0.070972 -0.04635583 -0.24975938 0.24691093 -0.034219075 0.007838041 0.024178606 -0.013520742 -0.06673078 -0.41375357 0.5296745 -0.86919296 0.65105385 -0.12180619 0.14179699 0.37592238 0.8215662 0.18525681 -0.16569197 0.80728185 0.08421969 0.66344434 0.0014215389 0.6306758 0.10981386 0.52914613 -0.18198656 0.77962697 0.23504908 0.13615057 -0.31537175 -0.3060357 -0.5631272 -0.6009321 0.38817018 0.19017705 0.46855468 0.5754248 -0.032436617 1.2091215 0.15280567 -0.5251296 1.0651406 0.399284 1.4176017 1.1701959 -0.9822422 0.4237579 -0.22111179 -0.8840147 0.20543651 -0.26867202 -0.52916884 0.1379494 0.38035095 0.65305567 0.9152607 0.36588413 0.2622283 0.15736106 -0.23176455 -0.54939604 0.8649475 0.3725654 0.2902949 0.23867095 -1.3086122 -0.57857543 0.47548333 -0.86706823 -0.25139636 0.5567062 -0.32671124 -1.1299477 -0.6360506 -0.015487222 -0.2600527 1.5516403 0.61771107 0.33625588 0.608648 -0.17412396 -0.050406776 -0.31408548 -0.46370038 -0.36980617 0.55964744 -0.66961825 0.12382054 -0.04858054 -0.4946799 -0.02371274 -0.6605331 0.7527629 -0.1351755 -0.9249046 0.2941687 -0.007012682 0.12626132 0.28524262 -0.99675846 0.2410812 0.603464 0.2223452 -0.7892053 0.31064296 -0.30463615 -0.4895659 0.48841444 0.9183146 -0.5464842 -0.8948792 0.5960642 -0.2372745 0.349043 0.06744258 -0.31030327 -0.053235468 -0.32097998 0.84573615 0.47370452 0.33549058 0.057780202 -0.27225086 -0.468309	Beryllium difluoride is the fluoride salt of beryllium (+2 oxidation state). In the solid state it exists as a glass, with four-coordinate Be(2+) tetrahedral centres and two-coordinate fluoride centres. As a gas it adopts a linear triatomic structure and in the liquid state a fluctuating tetrahedral structure. In protein crystallography it is used as a mimic of phosphate. It is a beryllium molecular entity and a fluoride salt.
25193530	2.2125907 6.812463 -5.4466095 -2.6411142 0.18705592 -0.9702958 -6.7270627 1.582337 -5.648718 2.6450403 4.4064226 -4.8138804 1.9568262 7.9442725 1.3958378 -1.2608379 2.5223575 0.7172525 -5.753791 4.7690597 -4.5375414 -0.26509586 -2.0485806 -4.525703 -2.0285254 0.3968428 -1.8486396 6.177678 -0.7377771 -3.0109355 -1.0195073 1.7526472 3.7244186 4.8689137 2.2692158 2.56855 1.8298969 -0.37167573 1.331069 -1.1532435 -3.6343124 1.3304887 3.1301453 -1.3666241 -2.129323 -2.6377072 8.2750225 -6.9830604 -3.061452 0.49445066 4.3807793 1.596826 3.5049894 2.3391001 0.056015763 2.875742 -2.299787 -2.6510944 -4.3491263 0.142491 0.77939475 -1.7832434 -0.7760979 2.7214441 -1.4970922 2.7917242 -0.69052404 2.3810024 -2.1772904 1.261042 1.1415436 4.447928 -1.9571496 -2.5055213 -1.0834806 -0.9043805 -3.9007285 6.426859 6.9107533 6.0942407 -0.19124384 -4.8378773 0.7270749 2.7536857 -0.0897582 -1.282918 0.7458853 -1.4003917 10.451107 -3.7290533 -3.0634696 -7.59899 -2.1892366 2.1841016 -0.38215014 3.4840963 -1.3598993 -1.6814773 -4.3916535 1.8701493 0.67370856 -7.439918 -6.129394 -3.2407498 5.0922155 0.12257784 -1.756965 -2.5808454 -1.1939381 4.108952 -3.6811788 -2.671513 -3.9064844 -2.8338363 4.322658 -3.4144325 3.3371236 0.19244093 0.2719723 6.289877 1.7188189 -3.775556 -4.1492205 -0.8372571 7.175577 -5.12371 6.8474965 3.9794223 0.44153857 4.1174717 4.767508 -0.0754576 -9.262318 3.542527 6.726334 0.63346875 -0.6020762 -3.280938 1.8232648 3.581347 -2.0387683 0.029992253 0.33887702 4.310901 4.658269 -4.3002114 -4.445732 5.0562057 -6.5288024 1.637412 5.035631 -3.8070147 -6.7005005 1.731326 -1.487351 -2.5871167 3.3961372 1.1936339 -0.47456008 -7.163663 0.62752336 -1.5383662 -8.243469 -1.312844 1.2991484 -5.0627217 8.878174 3.2297125 0.8881161 -2.2139678 -3.4702754 -2.9375978 6.1589932 -1.0730989 1.9735105 -3.2592173 0.9460443 -0.98912996 -3.191425 0.86391455 6.1418977 0.2349928 -2.388558 -2.1702585 4.978928 0.37103423 -4.7992716 2.531176 -2.7270758 -0.6055144 10.639014 -0.1983105 2.151712 -3.2644362 -4.673848 -1.9909881 2.335999 -2.234694 -0.47625232 -1.3810793 4.8552604 -8.305795 3.7064965 2.883692 2.8132257 3.3755057 -1.2634411 -1.731072 4.7410264 2.5410948 -0.83263224 6.1697364 3.68379 3.5264447 6.568041 3.7697031 -1.4521239 0.6252114 -2.463476 0.04993069 5.2586513 -10.214764 -3.9528112 -4.259071 -5.252595 0.86405087 5.347597 -6.7469225 1.0875887 -2.0761461 -0.57712257 3.7569177 4.129186 -2.443224 -1.1147994 2.067419 -1.5058084 1.1356423 2.3769608 -0.0806837 -0.070637345 -8.640352 -3.9922109 1.5085884 -4.1708174 -1.1050638 6.5227485 0.6687234 -3.2317982 1.6639432 1.421727 4.4922376 5.9845595 0.15631238 -3.9167476 2.2314117 4.57014 -1.9118415 1.1664246 -7.130105 -3.39159 0.20490108 -6.5297523 3.9336934 -7.0175104 -2.803975 -2.4379997 1.5375038 2.536114 5.6807694 -0.20531417 0.6604869 1.6489463 6.94582 7.990825 -7.74939 2.232236 3.7094855 -2.5327291 -1.9282627 -6.532917 -6.952567 -2.8802361 5.27451 1.5724841 -2.9659345 1.8241802 -1.7112453 2.2092085 -1.0145123 0.15340719 0.40861315 3.1698432 -2.0785418 2.7118328 -3.5502207 1.3779039 3.676142 -2.3676496 1.897268	Cyclopentylidene-[4-(4-chlorophenyl)thiazol-2-yl]hydrazone is a member of the class of 1,3-thiazole bearing 2-cyclopentylidenehydrazino and 4-chlorophenyl substituents at positions 2 and 4 respectively. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.
86289860	0.103577554 2.9669092 0.642907 -3.8723679 0.4513054 -3.9945486 -0.40431875 2.9042695 -2.4358249 2.1132648 1.4371252 -5.587114 -1.2861106 -1.0688785 -0.69159395 -2.0326045 -0.47852796 1.1616491 -5.4813437 1.7228602 -3.759917 -3.640033 -0.61408985 -6.959482 -1.5787367 2.9419947 1.2321442 4.376931 -2.849266 -3.560203 0.24723762 -2.5557506 -0.78350306 3.832312 3.6910882 3.7483525 -2.4731138 7.0801816 -1.665466 4.031804 -2.563428 -2.6471043 -0.2854002 -0.39754292 -5.628968 0.68533796 -0.99033654 2.3141537 -0.17605445 5.047752 2.7565246 2.2491605 2.5489538 2.4485815 2.0637574 -2.7402105 1.5628145 0.48546994 0.4791963 -2.4937615 -0.39928937 -5.874702 2.6861033 5.745835 1.3815712 0.08957589 0.9594793 -0.6491348 0.86396796 -0.6553843 0.82630837 0.73176074 -2.5979834 3.03866 -1.7644291 -0.43028384 -0.88954175 3.5294495 0.8802885 1.2266054 -4.041465 -2.0823076 -0.010376276 2.8593295 1.949676 -1.774733 1.7250669 2.390639 6.207326 -1.7954061 0.21103011 2.2537134 1.916831 0.018555462 0.54219544 0.12086497 -0.2701143 -0.59315646 0.8566898 2.5071201 2.7971942 1.9649646 -3.7490282 -2.2390618 -3.017108 1.7951108 -1.1504147 2.628745 1.086894 4.102855 -3.0512753 1.3950232 -4.271008 -1.2320943 1.2371486 -1.7722167 -0.513993 3.0344267 2.0169375 4.998049 4.596633 2.531449 -4.700594 -0.6526412 0.70130527 -5.1080213 4.2375913 5.815527 -1.8812771 1.917735 5.4520035 -2.2752664 -3.1388142 2.2359805 3.9853625 -1.551141 1.0606833 1.2834003 9.009745 -0.40479776 -4.4958234 0.21172285 0.06958304 3.4905128 6.4471965 -7.692692 -2.7547078 5.133933 -3.7878897 1.8740796 2.269094 -0.8325444 -4.520728 1.8443422 -1.9190595 2.3469577 5.0118346 5.507018 7.4991016 -0.2395885 -5.897268 0.7247783 -2.5097387 -3.875599 3.005413 -0.6168008 5.781163 3.5009172 -2.4229126 3.4407697 1.6116773 4.5337048 1.0917321 0.0949449 -1.5619885 -0.12109093 7.5097084 4.0855722 -5.8514085 -7.0076604 0.7231428 -0.9149652 -4.1117187 1.1672705 3.6579697 2.3369625 -1.5705166 0.64271003 3.2339647 4.1892214 3.1039717 6.637859 -1.2520543 0.36942002 -0.71958977 1.9554329 1.8100369 3.0499525 2.3105545 0.09890955 -3.7343855 -0.55601096 2.1283343 3.4221985 1.213432 -3.7198937 0.54686654 -0.1415327 1.2194461 1.5832752 -0.043336123 0.38908052 1.505953 -4.0928617 0.37077773 -0.9744613 -4.4329658 -1.0584922 4.717993 -2.6738522 -1.8392388 3.3069105 -2.1391408 3.8615704 -9.036857 0.27349767 -2.87518 2.733287 -3.0169725 3.369987 0.34290197 1.3266245 -2.7791739 -2.1033208 0.8514601 -0.34808597 5.4507113 0.5447826 -3.2412295 -0.26031578 -0.1526091 -1.4116495 0.9418895 -1.3940998 3.9117835 0.8577431 0.036198914 -1.3102536 -2.9808385 2.3200538 4.6909237 0.49869025 -1.0180153 2.0730317 0.04865975 -1.9892857 4.2332797 -4.062108 -3.1353536 -1.2040783 0.5454107 -4.313775 0.2509767 -1.7353495 2.2761936 0.7551727 2.1066618 -2.942833 4.053751 -2.2899501 -1.9751496 -0.92546475 0.6201345 1.5900152 3.0756295 5.418825 -2.2368479 -3.1086793 1.8812065 -2.098826 -3.5990748 -0.059269603 0.09782915 -1.3553852 4.9336596 -0.09850047 0.30260754 0.11468892 3.7656374 1.6984806 4.064973 0.1203704 3.9964836 -1.7876091 0.52122307 -6.222003 1.8347789 -0.2499102 3.6100929 3.6284378	(3R)-3,10-dihydroxydecanoic acid is a dihydroxy monocarboxylic acid that is 10-hydroxydecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 10-hydroxycapric acid.
70698323	-6.482093 16.459074 7.6102896 -3.7778554 -3.3425446 -41.566975 3.9995236 -1.9433696 22.358929 9.430674 1.6867764 -10.380316 -19.36464 12.004053 9.203841 -2.7387407 12.532228 -17.32623 -49.087833 24.528334 -13.264142 -35.10054 -23.897257 -11.211658 -16.571274 5.888927 7.627776 14.696727 2.9707966 -14.683208 6.594099 -7.9711976 3.8889422 19.90701 34.18473 2.501123 -11.489507 21.97828 2.1028268 1.0689336 -23.047255 10.283657 -0.77032465 0.35862637 -7.649904 -0.56353736 -2.4955418 15.770604 -5.7300134 42.349358 17.239697 -6.1284018 20.84458 5.060846 29.546234 2.8181179 -6.114985 24.376255 -7.5341434 -5.3616567 11.879809 -16.57493 4.3254776 16.565046 -14.519398 -1.0875622 12.989265 8.279493 -0.90834844 -14.61055 1.3295697 9.934995 -24.553326 7.2298145 -0.38454294 -12.519647 -33.92783 22.60148 1.0591794 7.3249254 -22.089361 -16.080153 -10.537462 7.749487 13.437622 -8.242888 17.82623 6.071777 18.991753 -4.8856263 -2.1130571 -1.473533 -1.4681878 9.328748 -4.265391 -3.727369 17.330862 4.943836 -2.7066088 -8.841353 21.680416 -3.6363108 -29.048529 -4.131033 18.961544 6.628443 -6.7799263 4.337686 1.9218595 12.869743 -15.865231 10.13136 5.453878 -3.801113 31.19203 -20.184385 -9.412293 13.025323 21.708918 16.810642 16.307512 8.221336 -23.651855 -7.8737817 15.968208 -37.96426 32.85444 20.326036 -25.628744 17.097626 0.07318115 11.964851 -31.022057 34.74579 45.020695 6.2664766 7.9808936 -6.6198072 37.812508 27.912516 -16.568207 -1.7830164 6.429776 10.995715 44.15849 -20.266043 -16.15409 33.636684 -24.403095 3.4568799 13.522016 10.693069 -22.885546 9.209093 3.6168125 10.475105 39.35218 21.885574 40.51597 -10.539517 -37.934944 0.1311231 -19.019526 -1.5224326 9.7261505 -6.1366706 57.27349 15.166727 -24.937319 0.7651801 16.007048 23.641699 18.176447 -5.020138 -8.424345 1.6442211 32.189487 30.616219 -8.598898 -5.6895785 -21.381783 1.9904407 -22.600195 4.1939297 3.3087816 -5.3562684 3.9093218 -13.380084 10.004061 -0.4624466 16.02871 12.657056 7.2141743 10.9198675 3.7370787 15.153972 8.383473 3.2567778 6.1215568 3.7925422 1.2910147 -0.40044865 12.235156 27.741348 11.783998 -2.2549222 -1.3702369 -0.29579854 0.7590114 15.841144 7.4775186 -5.1423764 -14.940267 -6.6378245 -7.8113556 17.181152 -6.0754795 -0.9851095 11.808858 -10.476109 -2.9905353 0.3113761 -3.2083995 22.023415 -13.495918 -18.42963 -19.42442 10.690101 5.852879 12.962678 1.4072497 6.4470863 3.7950509 1.8931386 -2.0664213 0.82116467 20.02158 -0.43468928 -30.843037 -16.411455 -4.596759 -1.1155238 -2.2249794 -5.2380977 18.335617 2.8380203 1.6655277 -13.053809 -7.4438624 -4.122331 10.799038 7.3663855 -12.963977 13.794277 11.864369 15.077213 2.378631 -28.177128 -11.607528 8.62514 -14.512538 -14.003283 4.7390547 -2.100317 3.9885235 -7.3363686 15.075641 11.204715 22.882113 -7.2870846 3.5476754 1.5261472 -0.47172248 3.0785253 31.918318 28.677694 -5.331073 -13.6895685 12.877401 13.161009 -1.5290749 -2.9165993 6.0624638 2.2484038 20.81997 -18.053698 -13.320883 -6.0806155 25.444544 5.9537754 13.564577 -16.72079 38.747105 -6.635255 5.643977 -35.36774 -6.5022216 -8.9273815 18.558655 10.111372	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactosyl residues, linked (2->3), (1->4) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
3081355	2.0508747 6.925537 -4.7784414 -6.4197936 -1.1114359 -4.5157084 -9.099758 4.4817953 -2.4731324 4.67567 11.47634 -11.334196 -0.13059598 13.755821 4.849979 -1.8984162 10.329539 -0.782593 -12.655688 6.791163 -6.249577 -7.603341 -3.4224632 -6.599179 -2.178131 1.0823015 -0.16889712 13.258731 -3.4993548 -8.871622 0.8300257 0.5093566 3.51728 8.625028 2.971054 6.4356246 2.643429 4.1394777 -1.8754663 -0.8634891 -5.1662183 4.7536716 9.825423 -7.4620676 -3.8166287 -2.350846 10.516561 -6.060042 -0.63164234 5.467448 9.080672 -3.1715887 6.068769 4.4137 0.30113178 4.2316513 -4.023135 -2.3764012 -6.071705 -0.8363761 2.1593637 -3.1887891 -1.4175837 8.68825 -4.9246993 0.6359564 0.47982985 3.2484689 -1.6541672 2.2117805 -0.79791224 2.5361714 -6.249672 -1.531895 -1.2712449 -1.8896825 -3.948529 9.661588 11.603481 9.862568 0.4130967 -4.376444 1.892438 4.444865 -0.20052762 -3.0478625 1.8926742 -3.0009034 13.778059 -5.8453693 -1.1751691 -6.587508 -1.8164225 2.2657788 0.46317938 5.605179 0.44260448 1.8752156 -10.04888 0.68665195 -0.051016375 -10.593184 -9.232802 -1.3931795 6.813089 3.0687544 -2.933641 -8.536374 -0.93401575 8.726245 -7.13653 -0.22738487 -3.692785 -4.9085026 9.284167 -7.3888817 5.257238 1.997402 2.0754762 10.208039 2.8603268 -0.75001395 -6.0518346 -1.7130947 11.5450115 -10.7966795 10.564964 6.587284 -0.52574545 6.3093457 7.229899 1.3906261 -14.796467 5.3418837 11.340722 5.045441 0.034408137 -2.637882 9.242689 9.574799 -4.2384524 -1.0950685 -1.2426624 4.6015315 10.313007 -12.973804 -7.037979 7.2254553 -9.861617 0.9371602 6.249645 -6.0375223 -13.974908 2.5469666 -0.23559114 -2.1790178 5.5013766 4.2658525 2.694992 -10.596518 -3.4357436 -1.842235 -9.918764 -3.3936458 0.9348496 -5.2136784 15.861243 6.756594 -6.4425626 -3.9577847 -0.06365192 0.41503417 9.442125 -0.41629606 1.9560041 -5.497509 4.178987 3.6170814 -5.6582785 1.91142 6.0568137 2.0598576 -6.7433205 -1.655408 6.054134 1.0730002 -10.255274 5.7995296 -1.4549879 1.3973484 12.916126 -0.36842155 0.23807588 -6.093916 -2.5781503 -3.3803666 2.4385872 -2.9457016 0.47907314 0.125269 3.642404 -8.014537 2.8739285 5.1099033 0.3553737 3.949555 2.2339225 -2.3567886 8.99293 5.478144 -2.109133 8.145552 1.8716605 1.5636245 6.9270763 3.159101 -2.5968504 3.326234 -2.3146076 -0.83985746 6.3787026 -12.699424 -11.822755 -3.9282758 -8.468222 -2.4070008 8.09568 -5.0840945 1.980594 -0.9447062 3.117399 12.004261 2.4467175 -5.823719 -2.096025 2.9160542 -0.7837051 1.640886 0.46939835 -2.9705758 0.5039383 -6.974856 -6.4972267 2.5502002 -5.714744 -4.771616 5.794386 4.5099607 -8.476166 -0.04936056 2.3254273 7.31779 6.2313004 -1.5926223 -6.712645 2.9264176 6.6769385 -4.0556574 2.2230377 -9.956941 -3.1374617 -1.5850321 -9.6066885 5.390586 -10.237218 -2.5558648 -1.4952179 0.75898737 2.8290167 3.578382 2.5171337 -3.0734854 0.15814823 12.55622 14.480553 -8.833332 1.62608 6.635672 -2.5331492 -2.5385041 -12.992315 -8.566418 -4.9850883 8.323878 3.1771595 -4.5021434 0.18020785 -0.34648436 8.693708 0.27797464 5.1640477 -0.40968072 12.419416 -3.9107223 1.0331991 -10.6429615 2.5680115 3.2319794 0.13508943 6.3380823	SR 144528 is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). It has a role as a CB2 receptor antagonist and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of pyrazoles, a secondary carboxamide, a member of monochlorobenzenes and a bridged compound.
13586798	-1.9637121 4.5874057 -1.4151387 -1.8964685 0.65039635 -3.3236694 -8.082134 0.67110664 -1.4397806 2.4420216 4.394932 -4.95396 1.2020037 8.275678 2.559569 -2.6173813 2.3286486 1.1651796 -9.014001 3.6086202 -1.3810029 0.2430427 -0.32898957 -4.83765 -2.5430837 -0.6722378 -2.7494698 4.7178135 -1.2254448 -3.461454 0.84710467 1.3000149 2.404149 3.5125403 1.1983263 1.6607827 2.379245 2.0652277 2.0149026 -3.3439856 -0.8893807 2.0226612 -1.4231076 -3.7191133 -1.710714 -4.385555 5.6675215 -4.2599144 0.7292336 1.5936793 6.000235 -0.16175643 3.3448946 3.8850214 -1.6217517 -0.015917629 -1.9009097 -3.5659592 -4.168306 -0.7585877 -1.4722251 -1.4369749 -1.3727446 2.9487507 -0.44772187 -1.0077109 -0.3920674 -0.2719205 -1.8146524 4.423838 0.50301945 2.3619838 -3.5916033 0.025199592 -3.8880174 1.1075364 -4.7144547 4.503854 4.637348 6.011946 2.0876358 -2.5367846 1.2851526 2.331072 -2.8037033 -0.5584692 0.6111325 -2.587743 5.875801 -1.6769152 -4.066775 -7.5323744 -0.049598873 -0.2679063 2.1754513 0.40970048 0.28452098 0.26700273 -2.4792438 1.2036892 -0.81787896 -3.848328 -3.5596888 -2.2079368 1.036844 1.9418504 1.4459621 -3.0553498 0.47104672 2.429881 -1.8945019 -3.1339004 -4.293168 -3.7767131 5.035614 -2.558062 2.5539188 1.7495375 1.6837468 3.8221905 3.9466383 -3.6291397 -3.3638163 -0.42614502 7.543683 -5.112978 7.303866 2.829563 -0.5273039 1.4257513 3.1721623 -1.286297 -5.798615 0.026196755 6.922839 2.7474022 -1.7996798 -3.7318726 1.1534592 4.2034407 -2.8534706 -0.48617885 -0.13125703 3.1120842 5.7300487 -5.2732453 -3.3977268 0.71406454 -7.124151 1.5040114 6.978041 -3.721075 -9.322971 2.204963 -0.70514905 0.40563795 1.3561916 1.0020932 0.8869274 -5.508706 0.0011412203 -0.7503285 -3.146787 -0.19455774 4.654439 -2.9727678 7.7670493 2.7844527 0.6554704 -2.6244478 -1.1405351 -2.8488991 6.135124 -3.051841 3.8767853 -4.032958 2.7431371 -1.2764019 -3.4941943 0.18986131 4.258926 0.11260704 -1.1242484 -2.9853032 4.4527364 -1.0506469 -6.132773 2.7590253 -0.6990435 -0.12074042 7.711989 -2.5992687 -2.519893 -2.5284965 -2.9954755 -2.527407 0.028985716 -1.7934382 1.2700624 -1.6528842 3.900795 -5.3262367 1.6943463 1.6578975 -0.24076936 1.5025088 -2.1028535 -1.3313179 5.930796 1.2602451 -1.1073573 7.4598956 2.9391322 3.197805 5.0722103 3.790308 -1.3657799 4.782998 -0.3543698 -1.2333666 3.5596046 -10.059868 -3.9281952 -3.1960933 -4.9538198 1.6935852 5.787288 -4.6919785 2.3611913 -2.087606 -1.1500435 7.6857643 1.9350435 -3.5625226 -1.4492229 1.6832554 -1.4585235 0.37213176 2.2204814 -0.41280347 1.8170933 -5.7686467 -2.689591 -0.4145964 -0.32560143 -1.3547351 4.1673584 -0.4815425 -3.269901 0.9548719 0.7265614 3.6245987 6.3239923 -0.5893734 -2.6995976 1.0739814 2.9759912 -4.540928 1.097786 -5.7419624 -2.2059743 -2.0487921 -6.026429 2.8459444 -4.5678086 -0.65620816 -2.1564739 2.005341 0.34700188 2.803262 1.483769 -1.3267759 3.1714578 8.440931 9.543341 -4.1494055 4.171831 5.0659966 -0.30898583 -1.1641377 -5.366406 -6.7462606 -5.1039314 4.5204163 3.1673572 -1.1224077 3.1315272 -2.3159509 2.4476144 -2.2463448 1.4682127 2.7179215 5.0566144 -2.871635 2.2371926 -3.3367105 0.027186317 2.6595266 0.69574654 3.3517406	Caerulomycinonitrile is a pyridine alkaloid that is 2,2'-bipyridine-6-carbonitrile substituted by a methoxy group at position 4. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a pyridine alkaloid and a nitrile. It derives from a hydride of a 2,2'-bipyridine.
60834	-2.1627123 6.5675235 -2.268018 -3.2909324 2.3377802 -5.7460284 -6.9999475 2.918336 -6.628602 2.5731208 4.4483385 -4.1824384 2.3103921 5.55687 4.066415 -2.4482558 0.7036797 0.78120947 -7.968873 5.1053214 -5.2635527 -1.2758553 -0.2837622 -7.199898 -1.0859896 0.60271955 -0.93102694 7.242731 -2.169035 -5.3512616 -1.2363058 -1.7332087 2.582788 3.5386713 -0.545439 4.641742 3.1935618 2.6994126 -1.6227651 0.4088059 -3.2502244 2.0491536 2.4029129 -3.0456789 -3.0382369 -3.9004965 8.285315 -4.8982577 -0.905447 1.8767831 6.252592 0.9119359 3.8349147 1.3925418 -2.029225 -1.9637899 -1.0915188 -3.992785 -5.0783863 -1.3038152 -1.6263264 -0.496315 1.9628334 4.377536 -1.057186 2.7831495 -1.5903988 -0.71173054 -1.6340313 2.026302 -0.64421 5.642111 -2.7924654 1.8509996 -3.1192908 -0.31722978 -4.5220532 6.200107 5.2311444 7.713931 1.0184686 -2.3246543 1.4458314 0.8657969 -2.5031958 -2.4704804 2.3831048 -2.6691215 10.092643 0.007245362 -3.26969 -7.8051624 -0.25997365 2.7249486 1.4810549 2.2747986 -0.9643831 -0.45467374 -5.380708 1.5461783 -1.8655258 -3.3219047 -4.4884934 -3.4764016 2.0144932 0.9691118 0.37713283 -4.990632 1.748263 2.2289245 -2.5944364 -6.1200023 -6.9547257 -2.1158054 5.5134645 -3.982533 3.731204 2.210762 -1.2426655 5.9802103 1.9026597 -1.6864194 -4.677787 0.5365482 7.876514 -8.071878 5.2730546 5.987098 0.59524846 2.2342827 6.8163886 -0.3684058 -7.528049 2.8768063 5.474259 1.3427881 -4.675874 -6.2033663 0.32651508 3.1945112 -3.3643472 0.8818203 0.5076122 4.1673822 9.483259 -8.025412 -1.1216751 2.191062 -7.765465 2.9841588 9.3925085 -5.914872 -9.992225 4.0553236 -1.726247 -0.3973136 3.2948074 0.2875406 1.3726413 -8.868767 -0.67420197 -1.6233292 -6.145885 -3.9714246 4.8129005 -2.2844014 9.420838 4.77101 -2.484105 -4.1351852 -1.6700444 -1.8715572 6.170843 -0.04903719 3.9624135 -5.086237 5.079598 0.36300164 -9.417204 -3.8347278 8.933768 -0.4667061 -4.248619 -1.4541707 5.275634 2.078941 -6.6547117 2.9529316 -2.3668587 0.8833481 8.65757 -1.7360128 -1.1727843 -2.8506062 -4.460492 -3.2017353 3.5665903 0.10171681 -1.2956805 -1.469733 2.5098705 -10.195577 3.8283994 3.4698648 1.3848903 0.59974355 0.3739869 -1.5452931 6.479979 3.296375 -0.6678221 6.971264 1.7793381 1.0326301 4.58996 2.9213817 -4.1397786 4.169757 -0.19947982 -2.8134124 4.3398423 -8.776263 -5.432451 -4.4846196 -8.551953 0.5976592 5.9450397 -0.92642456 0.98463434 -1.323733 1.5047963 8.833593 1.5471207 -2.736371 -1.0149298 -0.14115755 -3.0023086 1.3971778 2.0652614 0.14133166 0.7656187 -4.328941 -1.7233428 -0.614421 -0.14424239 -1.6941488 2.8334615 -1.3514289 -5.816258 3.806827 1.8911964 6.4033113 6.259849 -1.3513687 -5.7588973 -0.5121196 4.037406 -3.4573574 0.44999793 -5.695018 -1.0882825 -1.671981 -6.1329923 2.6496966 -3.3934739 -1.327018 -2.2194881 1.4480858 1.8850464 4.76746 1.4837447 -2.403768 2.0661957 6.6310124 11.325432 -5.351192 3.2608304 5.3823137 0.05117573 -0.7777791 -7.083947 -7.904333 -5.6197944 7.471062 4.928655 -1.8436903 4.9407563 -0.2920835 3.4051058 -1.4182134 3.0822303 2.4065711 6.1341677 -3.4930592 1.9653137 -5.251364 0.29775932 2.176743 0.9365344 3.651918	(S)-duloxetine hydrochloride is a duloxetine hydrochloride in which the duloxetine moiety has S configuration. It has a role as an antidepressant. It contains a (S)-duloxetine.
5095	0.82598126 5.249308 -1.2597305 -0.6201719 0.9529069 -0.9632412 -4.97458 2.1154053 -5.2115526 3.2389357 3.1238384 -5.5023127 2.3356133 4.774139 0.6962274 -1.8184414 3.934039 2.3714588 -5.5976276 1.3375225 -4.1527743 -1.8526249 0.08184287 -7.6295815 -0.44286215 3.0675845 -0.7565322 5.487934 -2.6461575 -4.5781193 -0.8732997 -1.6918157 0.05296263 5.592613 1.8848815 3.5165293 -1.0359337 5.88202 -1.6429987 1.4717475 -0.99025136 -3.1160965 0.67948747 -4.8038077 -2.9827743 -0.042831667 2.8407185 -1.2416228 0.20606531 1.944933 3.6134717 -0.56930566 2.2756238 4.509307 -1.3454221 -2.50722 1.1110119 -4.754267 -2.3964503 -1.2062483 -2.7296903 -1.2844092 0.6539363 5.103323 2.0482404 0.91524947 -1.0498993 0.27286202 -0.9528151 0.9127517 -0.594773 -0.077726305 -3.020722 0.09270132 0.17045762 -1.6153433 -0.6826034 5.2897725 7.300398 4.1249647 0.8674952 -2.1028976 0.50088626 3.4667976 -0.49481755 -0.5274667 3.4260616 0.80013984 7.430742 -2.8763103 0.5692871 2.188407 -0.35951132 -0.8363107 -1.7255858 3.5246146 -0.39142177 0.118476674 1.0771632 1.9001276 -1.1656092 -3.074332 -4.9444714 -0.604074 0.10801833 2.4645262 3.0173025 -2.5288627 -0.23758593 4.919565 -3.4712155 -1.9284034 -6.117068 -3.7630606 3.7283392 -1.6046141 1.7951493 2.2655315 1.3593032 5.9729285 4.2978983 0.21305826 -5.6455593 -2.071511 6.3942575 -8.446549 6.4515324 3.8441074 2.6778908 6.3628793 8.301953 -3.1300464 -7.2721195 3.2287626 8.065953 2.1832464 0.9494976 -0.5759082 4.9434395 4.3692083 -5.2340293 -0.016754538 -0.72638035 2.3414617 4.267656 -4.7412925 -1.6026297 3.3509653 -4.7391467 2.73078 3.5981424 -2.130078 -9.824158 1.5024995 -3.2265098 -2.4977994 4.646454 1.3869994 4.3148685 -4.26865 -3.028734 1.0739472 -6.48776 -3.952814 4.5040793 -0.99002624 5.749826 5.126895 -3.0130136 0.87121934 0.4861364 3.02214 3.569546 0.30168352 0.75619364 -2.5778017 5.7953057 4.2087336 -7.2155805 -1.5983977 4.5216722 -0.06464696 -5.5244994 -1.1751398 4.8336825 -1.3357525 -3.8785298 4.632209 0.66762316 1.9310906 4.9084272 4.1947837 -1.2963815 0.33584505 -2.2101076 -0.5369957 1.9913583 0.5179309 -0.3651818 0.30777 0.31857425 -6.8352838 1.3576162 1.9455597 1.1340702 0.036320552 1.3995569 -1.2727402 1.5668545 2.5562465 -1.8135514 5.826776 5.9044704 -2.0307832 4.4865594 0.08589296 -3.142137 0.25413078 0.830529 -2.041411 0.5369963 -4.273643 -3.7519698 0.52175975 -8.701883 -2.0695212 2.8836455 -2.9055958 0.5132803 -3.6792476 1.8863902 3.7424726 0.5341328 -3.3049846 0.68852985 2.60855 0.9768703 -0.21140389 1.5816107 0.88890123 0.654433 -3.7201655 -1.2640169 0.13582125 -0.5444168 -2.496605 4.8661714 1.1794155 -2.5033617 3.4692898 5.118779 2.5302777 1.6916623 0.66890997 -2.5595024 -2.3155973 4.5270085 -4.4164762 -0.7862052 -5.557554 2.587081 -2.1528997 -4.456728 0.5859908 -1.6261312 1.5678148 1.2715203 -1.6219944 3.8666902 2.647742 1.0035 -1.824488 2.3186035 5.3566356 6.4835095 -1.1034468 -0.8678034 1.9066024 1.3858976 -3.5307882 -7.473096 -5.5565286 -4.941687 2.319299 4.69362 -0.44840685 3.831089 -1.3314466 4.029017 0.25184226 2.298685 2.4263198 6.824016 -2.24075 3.187809 -5.5625772 3.7006998 0.7844273 2.274783 3.870347	Ropinirole is a member of indolones and a tertiary amine. It has a role as a dopamine agonist, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent.
126456491	0.81136256 5.63683 0.01969935 -1.0569464 -1.3021492 -6.61091 1.092794 3.0086718 0.1989594 2.0248296 3.563415 -3.900296 -0.13317366 0.6680319 -0.5311416 -0.5660006 1.1709425 0.09497621 -7.4866543 4.3636937 -4.0548544 -5.481442 -3.6723137 -3.0691614 -4.0420594 1.0765829 0.7171069 3.2947464 -2.4703526 -3.0845382 -1.5045552 -0.5186216 1.2722206 3.4854376 3.0974884 4.1192684 -0.118866794 4.0073743 -1.1154768 2.901266 -3.5782456 1.9296839 -1.0391089 -1.8981051 -4.4546795 1.4372736 1.85247 -0.023071222 -1.8909038 1.3691835 4.306035 0.7615634 1.1027806 2.6248398 4.4034386 -0.073729135 -0.028023511 0.60022426 -1.8871036 -2.6901057 0.30745536 -3.4998653 3.0168934 5.129465 -2.2499828 1.7615154 1.9055827 0.41241688 2.0586674 1.6719995 1.6233568 3.924952 -4.1662135 1.3092222 -0.40128636 -0.64966244 -3.8320146 1.6511668 0.19161761 2.6622074 -1.9641453 -3.1833508 -0.9667698 1.0846809 -0.01932387 -2.66107 1.843113 2.6485553 4.2809725 -0.32377687 -1.3152119 -1.066532 1.2844783 1.8627563 -1.2490549 2.506648 3.8255913 -1.9422786 -0.084359854 -0.142988 3.5726104 1.3497794 -4.3000565 -3.3763993 -1.4634854 -2.4490316 -2.0508602 0.45813102 0.9273729 3.297299 -1.9973036 -3.0896652 -2.1929808 0.38583106 2.1827657 -0.74193263 -0.67842805 0.7551019 1.3049687 2.2161086 1.9569612 0.93541896 -6.6460752 -0.3743596 0.7124483 -2.5185173 5.601966 5.2733307 -1.2652509 2.4653802 3.2724996 2.1069007 -4.6997857 3.8403609 6.4063816 -0.26939526 2.5248241 0.5737307 7.778643 1.4158401 -0.5841746 0.19034526 -1.1246219 3.013139 6.45226 -6.6698785 -2.0101688 4.912467 -2.188521 2.06404 2.6840417 0.07391015 -5.2328787 -0.28588384 0.5655828 2.7261727 6.2292423 4.3689723 4.7447915 -1.4715989 -4.4852114 1.140197 -3.565297 -2.0960567 0.074573055 -3.248452 7.6873636 1.3928534 -3.6355894 -0.036122747 1.1780005 3.854204 3.383887 -0.7330913 -1.5219028 -1.0856446 7.476476 4.0892506 -0.45493066 -2.5434623 0.27987024 -1.2457547 -4.4107876 0.77120894 3.1221724 1.4021096 0.40075496 -0.5053008 1.3407164 0.24003637 3.2516272 4.4648066 3.2561843 -2.607499 -0.6964901 1.9872688 3.5419848 0.7067727 -2.6371808 -1.7075263 -4.956723 -0.7450342 3.2739754 2.9626458 1.594099 0.72684366 0.78702337 1.5225712 3.0389166 4.055205 2.0837324 -0.27662724 -0.3501439 -0.40175998 1.8315399 0.7720851 -3.2654016 0.983383 5.596293 -0.1582497 -2.464479 0.937495 -1.9652343 3.2605639 -4.2783318 -1.5496151 -2.1537235 2.5970078 -2.495912 0.7778572 1.078967 2.884111 -3.016544 0.331801 -0.43593135 -0.9558282 2.5862327 -1.7850423 -2.6071248 -1.8158983 0.032316297 1.0758128 -0.43109006 -0.15429747 3.2903903 -2.373834 -1.8965667 -0.80857253 -0.23104681 -0.3439896 3.4587274 1.0380455 -1.0925735 1.144046 -0.9200809 0.15687104 0.6355675 -3.1948428 -0.159533 1.1214862 0.16037697 -3.2705607 0.104362406 -0.8015539 1.3295621 -0.67217344 2.9941418 -1.5046024 1.1825888 -4.056629 0.16578093 1.7390505 1.6010695 -1.5423834 5.4951553 3.996244 -2.0604913 -5.3126717 -0.737788 0.39550102 0.08853099 -1.6061082 -1.4363961 -0.031355575 2.8717425 -3.1858153 1.1946425 -0.15200707 2.346615 -0.17696679 4.114281 -3.39835 3.3009832 -3.341589 -0.59450626 -2.947282 -2.1222668 1.2657601 4.170854 3.24524	(R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid is the ketoaldonic acid phosphate formed formally from D-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It is a conjugate acid of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.
68934	0.3297571 8.210766 -2.8405576 1.5662377 1.838379 -11.355365 -7.1618614 2.4850767 5.339319 3.6133885 5.195754 -7.134775 -4.582157 10.544419 1.3806995 -4.456929 2.447027 -0.70326304 -14.6816 5.2494454 -3.3917768 -5.4248853 -11.771502 -2.250468 -4.88171 2.2878556 -2.442731 3.3095276 1.3434492 -5.598507 2.714025 -1.9735266 2.9923623 5.9696226 10.400641 -1.2649149 0.21335322 3.5971937 1.6000863 -6.1468925 -4.7296076 2.0978348 0.9306469 1.0760216 -6.072977 -1.339289 3.3707733 0.8984848 -2.1222806 5.0663834 8.156722 -2.7715468 4.0751224 4.116512 4.3602285 -0.69776994 -3.3458614 -1.0179372 -4.870811 -1.1794086 3.0802784 -3.9566302 1.2606846 5.761342 -4.334235 -1.0927957 2.4744725 5.435003 -0.3814141 -2.398839 2.312386 0.69387746 -3.7005591 0.9072026 -0.48805112 1.0008749 -5.920393 4.968775 1.9350086 1.5317271 -3.069148 -6.208254 1.5994453 3.0422616 -2.6738865 -1.3918874 6.434694 1.9550759 3.4298148 -3.805238 -0.22759522 -3.2358525 1.5635949 -0.62559855 -5.2956386 -2.6200483 3.867048 -1.8644221 -0.9923862 -1.7912056 3.061552 1.2141219 -9.855243 -0.5179304 6.4960713 1.8700808 4.573363 2.3978193 1.1472119 3.0409017 -3.4863238 -0.3530919 0.60343826 -3.3228712 11.281507 -4.65432 -2.0881653 -0.69289887 9.914803 6.415586 6.1358128 -0.1425477 -10.129377 -2.5128353 6.66117 -7.79644 11.1347685 4.4460783 -3.0150018 6.459405 -0.722412 4.198691 -7.368824 6.4405456 15.096351 1.1548035 6.20649 1.109945 8.050475 8.54777 3.101007 -3.0718148 6.2150164 5.4184475 10.427426 1.5294158 -3.220146 11.498964 -9.474093 -1.0651658 6.994155 0.5731784 -9.77224 -0.80879784 0.20695016 2.1445193 9.141529 5.2209024 5.3020277 -5.3399243 -5.617302 -2.3076622 -8.010655 -2.209614 3.9884348 -5.212486 16.57794 4.4554553 -5.890186 -2.0166578 1.8952665 -0.7124623 6.6804485 -4.2273555 -0.516299 -0.898943 7.5121417 1.8860862 2.135331 4.5362077 -4.714272 0.3202212 -4.421906 -2.0696456 2.7832744 -1.6807426 1.1934505 -4.698697 4.983707 -4.3928237 7.45485 -1.835768 -1.7010162 2.5449102 -4.081241 4.8502035 0.43099004 -2.8229249 1.388912 0.0024006963 0.8468964 -3.1155944 1.6012573 7.812733 5.327613 -0.61796 2.582897 -4.7416105 4.191742 2.8029468 1.8948581 0.96181744 -1.3616095 1.3553231 -1.6328323 5.877423 1.7361342 4.469217 1.2550149 -5.1058607 -0.99295825 -12.776878 -2.8008344 2.4783533 -3.7785764 -5.1141725 -4.51416 -5.6186156 0.94178206 -1.6831269 1.2132685 2.2707129 1.6620522 5.8071756 -2.0518818 -0.99599516 4.338656 1.2348715 -3.6382523 -2.7516334 2.711128 -8.610433 -7.809604 -0.31207323 2.1902986 -1.8895252 4.308982 -3.4081643 -3.4568834 -2.5126204 8.563303 4.0248947 1.7680637 4.710891 4.0910916 6.48107 1.9107534 -9.390264 -6.100104 -2.2801702 -3.5637336 -1.7911012 -1.4665345 2.643664 -1.2632023 -4.16778 1.7276608 1.9073776 4.349886 1.5617292 0.89800996 1.6763358 3.7847588 1.0325752 11.530022 4.951478 6.02178 -1.4621602 -1.753807 3.3291688 0.3695757 -5.2608676 -1.2617005 1.9080021 4.439065 -5.900595 -5.8002925 -5.78689 3.994411 0.04275325 1.7992038 -2.5630934 10.785873 -2.790802 2.6565287 -7.4484825 0.043450754 -2.770932 1.6981833 1.6407471	2',3'-cyclic CMP is a 2',3'-cyclic pyrimidine nucleotide in which cytidine is the parent nucleoside. It has a role as an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a conjugate acid of a 2',3'-cyclic CMP(1-).
23706902	8.266096 7.8937426 0.20914164 -5.0400515 -7.608262 -10.535037 -6.506528 -2.2295759 1.4837184 9.799262 13.214443 -9.346056 -3.4113414 13.253902 4.518158 -0.8414271 11.273841 -2.9499288 -14.651696 9.599499 -9.087086 -11.726754 -10.439861 -1.4957685 -12.479591 1.6872942 0.8543714 18.558376 -3.4259179 -5.403216 2.6324902 -0.9109238 -4.5639434 9.647208 16.67112 0.95971584 -2.7070284 6.860158 -6.880799 -0.13245283 -6.9472647 2.0617874 13.457292 0.7103708 -4.631129 -1.9816693 4.8114495 -2.0398152 -6.551811 7.168463 10.051451 -3.7172306 7.530011 1.5572929 2.0927415 10.19647 -2.7558072 11.314513 -3.8896208 -3.7114172 8.846412 -11.666926 -3.5747175 17.22605 -6.319997 -2.5058112 5.266563 5.3369355 3.9534802 -8.079355 -5.4654655 1.4843899 -8.712291 -1.8377805 3.0523815 -3.9838781 -5.940856 16.621315 6.6631365 9.279116 -4.3205166 -1.3583145 -1.019509 11.86615 2.8437128 -9.591011 2.2759187 -4.505945 17.113262 -4.9428544 5.4431024 -2.7852528 -7.3498745 1.9705082 -4.4970107 8.300511 2.230029 3.0470135 -7.4944706 -0.36407012 1.9502996 -8.563492 -10.71259 2.2754674 7.2236824 5.5709214 -9.856396 -9.403656 -4.5616183 11.022826 -13.877076 3.5022972 4.797256 -1.9391584 10.43762 -4.387041 -3.2116947 1.2222649 7.2457557 12.973742 6.698691 4.2662067 -5.63843 -2.5311534 11.267857 -16.428297 13.236723 8.328509 -6.000047 8.473844 4.525504 -0.5944365 -12.424836 4.2136126 11.133447 1.3114142 8.708537 1.3228848 12.569845 7.574029 -7.455743 0.52808404 1.9086062 4.503732 5.1960483 -8.600254 -9.631967 8.768789 -4.3188314 -2.5880268 -4.758522 -2.4437041 -6.8602085 2.7644117 6.7948217 -0.1478023 3.9400303 5.688713 9.066958 -3.4383535 -7.6994624 2.4937253 -6.802562 -2.6614711 -10.408121 -2.302648 14.21141 2.5892296 -8.221167 -4.375953 0.98377097 9.348127 1.7062631 0.022838473 -5.1938086 -1.7237878 3.5159345 10.998186 -4.77199 -1.486602 -5.423004 9.466097 -10.103202 2.0667362 6.222505 3.0390246 -2.9107862 0.6603084 4.805141 4.860077 9.603966 9.642853 6.2641315 -6.3409534 5.223587 1.2718854 10.906224 0.26624885 3.498159 4.509425 4.4416 2.0865567 7.707897 10.643885 7.6070175 5.5264664 5.955358 -0.6392849 5.4234095 8.628221 0.13023862 -4.468477 -8.786058 -8.043732 2.436342 2.9986472 1.8205277 -5.8127837 -0.82792056 2.422908 3.181694 -6.7049 -5.4867496 1.4857658 -1.8838454 -9.8260765 -6.41226 3.953069 0.8204261 10.854146 0.56675863 2.7721379 5.4537177 0.107337475 4.692658 1.2166171 5.159168 0.45651597 -6.623918 -12.262042 -6.7192335 -2.1938772 -4.8933344 1.5943899 -4.5548196 1.033738 -1.567383 3.1760564 -7.1856685 -4.862362 3.7823248 2.1955588 -0.6759267 5.0092983 -0.55598354 7.3279524 5.3992653 -4.6272087 0.638965 2.873197 -7.1959486 0.9390954 -3.9465048 1.0955882 -3.02363 -5.417604 4.0089216 0.0010595359 7.570902 -0.46016523 0.504344 -4.904393 -6.4509897 11.624969 12.9042 1.8476372 1.1309114 1.0437405 -0.16546676 -7.6763053 -12.942005 -3.4552193 -3.7019181 5.44127 5.8330946 -8.420954 -11.984619 -3.224872 13.426776 6.441783 9.287014 -4.421035 18.78883 -1.2900171 -4.830919 -15.322265 -1.603517 -3.558926 4.9020557 6.656348	Eurysterol B is an organic sodium salt that is monosodium salt of eurysterol B sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It contains a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane.
11391975	1.1581403 3.5001304 0.48407167 -2.6871285 0.36573267 -5.0596304 -3.3113647 1.4205549 -3.8061802 4.6532764 7.6347995 -4.747818 1.2174841 1.8947433 2.6856701 -3.487141 1.636995 2.8248703 -9.221611 2.2022753 -2.8826091 -1.9580411 0.37415367 -6.4941907 -2.7901387 1.7949754 0.016602319 7.6960196 -5.0460796 -3.1384213 -0.5922662 -2.7248218 -2.2612154 4.56582 7.472938 5.177375 -1.9669119 7.88934 -1.4500189 1.4250174 0.6261864 -4.9693146 0.0449406 0.03620281 -5.978275 1.4233443 1.3667897 0.16675982 -1.6082736 5.291691 4.505576 3.740076 6.156506 4.1979113 0.67182904 -2.3527167 -2.7331963 1.1117421 -0.08987589 -3.988829 0.90633607 -5.7730503 -0.6786483 7.1782246 0.5081861 1.132493 1.1471714 -1.3999507 3.4353187 -3.924659 2.8687284 -2.5612369 -2.1038408 1.4463166 -1.3511407 0.62004817 -3.7139156 7.6322036 3.8123927 2.8782787 -1.6707197 -0.37784874 0.9111522 6.40486 0.49155617 -0.95561624 -1.9772906 0.85601157 8.343177 -4.724949 1.4160807 1.9456782 3.120507 -1.1298296 -0.8030922 -0.86827576 2.761454 -1.225621 2.1146927 3.889608 0.53875536 2.1484063 -4.777272 0.68697774 -4.097757 3.8830385 -0.67250085 -0.9002794 3.2073474 4.9203253 -6.9231954 1.7342621 -5.207552 -3.3021293 0.4113605 1.4424378 -3.2657142 5.106936 2.9995997 8.210373 9.546038 1.178101 -0.5859146 -1.9208635 5.978203 -11.563027 7.4277287 6.354053 -2.8377872 6.787333 6.710774 -5.6438885 -2.6713562 3.8483067 4.830063 -1.931312 4.478172 -0.44270942 7.2684317 3.2654448 -4.342683 0.6333231 0.7787288 1.4090463 8.045105 -8.525739 -4.0567064 7.4058204 -5.0796094 -0.6336094 1.2108493 -2.3389535 -3.0767975 0.2946111 -1.6966982 2.3712559 1.7053485 4.6115894 9.5589285 -1.2235819 -6.712806 2.716443 -3.6137702 -1.6096439 5.8001666 0.2922683 3.2097983 5.7909217 -4.0801253 3.0967448 4.063053 6.286147 0.82215667 1.3008835 -1.2522694 1.7222049 9.375783 4.0780716 -4.790186 -4.734763 -1.0649478 4.6176963 -3.2625132 0.20096724 4.9900823 3.4049122 -1.2325782 -0.7265316 3.2898867 4.109551 1.7800562 8.450756 1.4180146 0.9140407 1.43439 1.1994731 4.6221333 3.1286523 2.805171 1.4353567 -2.4839272 -1.6522764 3.8264377 2.257235 2.7632034 -1.7231936 -0.6080198 -1.8461555 1.1179094 1.0848726 -4.6100044 0.34267658 2.5674317 -5.945475 2.2710178 -1.2062668 0.32223833 -4.187828 2.6168978 -3.0309196 -4.0266194 5.2434373 -5.176511 3.1967056 -9.378315 0.5966433 -4.7880583 0.6033025 -1.2556263 3.8701303 2.3193436 3.3337371 -0.24830535 -2.0672617 0.8624885 0.017866958 7.6786056 -1.1971626 -7.114617 -3.5524113 -1.2617735 -1.3224398 1.7652233 -1.079341 -0.24546039 3.4520805 1.8431906 -1.9751871 -3.3502567 6.0595512 3.8580189 1.3612839 0.5291954 1.5494273 1.0811043 -3.002279 5.1032586 -3.803543 -4.794427 -3.2999017 2.7292302 -3.2727153 -1.2486324 -2.3990195 2.6334476 -1.0539578 3.1153464 -1.517873 4.176245 -0.07450366 -2.6519833 -3.1901653 -0.30480182 3.1491187 1.8497719 7.563078 -0.827877 -1.1102526 6.6621675 -3.5040922 -5.1377897 1.7859876 -2.876312 2.3250666 7.5491557 1.9272037 2.5240316 -3.1914968 6.5608907 5.551965 5.062834 -0.6390178 5.2418203 -1.6704063 2.8198242 -2.1844199 0.9404185 0.5919966 2.5380006 2.1300838	(3Z,6Z)-dodeca-3,6-dien-1-yl hydrogen sulfate is a sulfuric ester of (3Z,6Z)-dodeca-3,6-dien-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is a sulfuric ester and an organic sulfate. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-yl sulfate.
5246202	3.055283 1.7790458 3.7516758 -5.4135017 -1.8492417 -5.1466393 -0.39351493 4.671199 -0.9507183 5.102732 4.376097 -2.4939868 -0.35619155 -4.146078 -3.0654402 -8.057384 -0.68870205 -0.814003 -3.2541988 3.3643246 -6.618087 -6.0577984 -8.027593 -7.2772574 0.13303867 6.0716853 2.3830483 4.489107 -1.3543403 -7.614156 -3.7742403 -10.174932 -1.3662119 4.9621105 4.6641154 2.3445246 0.40534425 11.671804 -2.2573776 8.383937 -7.0826716 -6.0605016 1.2669322 -0.54300827 -4.4350986 4.22108 1.3474908 -1.7255867 -3.6399488 1.5132575 7.3268356 -2.3912227 7.6454444 5.696113 5.8066225 -0.7819743 2.8554564 -1.9389366 -4.4243255 0.865786 3.3409781 -1.6061331 -0.7931258 2.8648534 0.7301046 1.5211735 2.3151538 -1.8406653 2.086705 -0.28802878 2.9646 0.4692223 -6.725756 -2.6086996 -5.779552 -1.451209 -1.4284943 -2.1052215 1.5803956 4.0886774 -1.5369217 -6.2094 -2.36914 0.7443225 0.2256962 -2.5169134 -1.0880011 7.8095207 -2.1042109 2.5906985 -3.6559534 6.0471582 -0.15553296 0.5197849 -4.998365 3.0435061 0.46277788 -0.21903831 1.33625 -0.7727709 5.4298916 -2.3178325 -5.1172385 -2.2545965 -8.086958 -0.22773589 0.12861331 -3.7549353 0.34833956 4.44706 -2.5286167 -0.95353156 -5.92991 0.24717262 4.22609 1.4406698 4.8682566 -1.3575377 -0.17665562 3.3795176 9.217199 -3.418892 -3.0810037 -1.4567456 -0.52530116 -7.291771 6.599047 2.367684 0.6821567 2.221208 6.6897755 -5.3714232 -4.7951827 3.5230556 3.3476055 2.999465 5.1254563 0.44014245 12.309655 -0.8299841 -2.7056813 -1.3030143 -0.37454438 3.1673598 4.2618794 -4.9010725 1.5149474 6.202099 -1.0203505 2.4791179 1.7279669 0.7241808 -8.049966 -4.450752 -0.72622657 0.07114458 7.7830977 1.5899179 5.9161444 1.3635144 -9.579982 1.9768823 -3.731938 -4.976891 3.434696 -6.563057 3.6701243 5.7666984 -6.727379 4.804129 1.7215147 2.587144 2.434719 1.7758436 0.5837274 -2.070823 5.2537136 5.6642327 -1.116257 -6.9868736 4.8016953 1.1842997 -2.3815753 0.5888163 -0.46000892 -3.852801 -4.858024 5.4160624 2.6842008 4.719465 6.002899 8.452382 -3.6395662 5.8702636 -6.1407676 2.9013774 2.6577952 2.9225903 1.1190246 -0.8135208 -8.090967 -3.3918004 3.9345427 8.490499 -2.104983 -3.6613102 2.8212392 3.6793456 0.43203542 4.304788 -3.2979388 -0.82188946 1.9279525 -4.43395 2.9030309 -2.7682033 -6.2938347 -4.8009505 2.4820266 1.938173 1.7496165 1.1283371 -4.5436964 5.9952307 -8.92712 -3.4227238 0.41422662 0.6471514 -2.9593227 -0.83582985 0.5038906 0.843899 -3.7840643 -1.8492749 4.1047955 0.08353844 8.687784 -4.482096 -2.1979752 4.020256 6.919507 0.79063165 -2.0972517 -3.4178183 3.5009 -3.9467397 0.9942511 5.3159633 -4.0750623 -0.4855002 9.459706 3.9001575 0.12047598 3.3501956 -0.22511308 -1.5938976 6.5508914 -4.7879395 0.29597482 -4.4120364 6.536976 -3.778643 1.4056664 -4.404197 0.77095914 3.359545 -0.6939534 -0.43577024 7.853656 -1.9673326 -1.3268456 0.65030634 11.16088 7.8323803 5.545985 -1.3804718 3.1756585 -1.4635401 -6.0841084 -3.4006872 -3.599165 -2.6905622 -4.5190616 -5.274837 6.510094 -1.6940703 2.6678507 -0.8532089 3.284403 -2.0688012 11.322222 0.74097586 5.349928 -6.049403 0.31324944 -7.509495 -1.3520763 2.903922 9.404803 3.0716863	EDTA(2-) is the tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate base of an ethylenediaminetetraacetic acid. It is a conjugate acid of an EDTA(3-).
40152782	-2.5576434 2.986429 -1.5438441 -3.5654378 4.235816 -6.7900753 -6.4852123 4.620778 -3.7744026 2.5182455 7.463722 -5.9209933 -0.15598428 2.8286557 3.4922864 -3.4058433 -0.69460505 1.2487745 -9.135912 3.0514245 -7.948264 -2.3478382 -0.2956605 -7.0352473 1.6605182 1.6035978 -0.227365 5.71913 -4.315773 -3.5955997 -2.589888 -3.9655933 2.456085 5.1081653 -0.5036483 5.7061243 0.7215647 5.0849104 0.35573336 0.7493118 -2.532853 -2.9357975 1.4658931 -2.1888797 -4.545647 -1.3106788 7.572697 -3.3955994 -2.847674 5.6979647 5.4030986 2.1936767 6.348963 3.8759108 -0.4880149 -0.8479701 -3.5732524 -2.3153608 -4.8528166 -1.4834918 1.2123518 0.32394508 0.9496306 1.5780876 -2.491691 1.9658215 0.02308242 1.4578655 -0.3145975 2.0000813 1.3307414 1.5011832 -0.6667114 1.1214966 -2.5204048 -1.2596672 -3.5461092 6.0420284 7.016689 7.9967356 0.91224253 -3.8644433 -0.011963218 1.3435168 -1.4497273 -1.0689486 0.11775643 1.488074 7.840121 -0.47348633 -0.08449846 -3.538979 -1.0668906 2.064551 -0.41987443 1.0106143 1.4954308 -0.76145726 -5.1809096 2.9090352 -3.119438 0.47006294 -6.0890083 -0.60920453 1.5254487 0.41285127 0.42285067 -4.302794 3.1435323 2.920661 -6.9799294 -2.8220544 -3.3937206 -2.2695472 5.5521593 -1.8801762 3.2542152 1.4932176 -0.5004951 8.073492 5.147671 -2.1586428 -6.553475 -3.4624174 6.590646 -5.902482 5.3712435 4.083667 1.0066307 2.9152553 6.4173503 -1.5692437 -4.563587 3.4630237 4.7172627 1.4255444 0.2604791 -4.799122 3.332447 3.829021 -2.9124234 -0.9933483 1.2501221 3.254266 9.079913 -6.061757 -2.7334187 5.1261606 -6.8498964 0.380179 8.871245 -3.997083 -6.1789913 0.104818135 -1.720642 0.4433399 5.082668 0.3299513 2.0576982 -4.5160556 -1.3463098 -1.3549293 -6.478152 -2.247888 6.338046 -3.7494028 7.439556 3.853952 -5.7576046 -1.1548845 1.2708639 0.50339323 4.6802893 -1.9020736 2.8991053 -2.956128 6.665017 0.36560497 -6.7850094 -3.9664714 6.53281 2.8013923 -3.7475471 -0.77701634 4.6851144 3.0968628 -4.7697525 2.4352033 0.042137064 1.6837748 8.17944 2.8236272 -0.9678706 -0.39774686 -5.6483665 -2.3972301 2.731842 0.81390584 -0.38420266 -1.5342553 -1.4523557 -10.5318365 4.091638 4.09516 0.50893426 1.4735647 0.09436364 -0.5278402 5.2695475 3.748645 -4.867178 5.880676 1.9136608 -0.06488337 3.5019803 1.245791 -3.563472 0.44174415 -1.5468651 -2.4723923 1.1588465 -5.172633 -6.929928 -1.3844737 -5.940832 -1.0235548 3.5598187 -2.1460447 1.6094005 -0.166566 0.57579756 8.750054 0.45214865 -1.3398321 -1.3266668 0.7512177 2.669702 1.383045 -0.17828675 2.0691602 1.3136746 -4.04444 -1.3226832 0.1084902 -1.6688141 -0.8065467 5.2533917 -0.8931872 -5.949421 3.057878 2.4698393 4.6449113 4.643042 -0.9822812 -5.7851 -2.1216013 3.8707566 -4.5009713 1.0920721 -5.737696 1.5158366 -2.5804794 -2.2193568 3.4286647 -3.029722 -2.1956491 -1.3483508 1.4968057 2.9112532 4.530972 1.1926498 -2.4333768 1.7774509 7.53244 10.047217 -3.7224083 1.7661446 2.951242 1.5680339 -1.3720782 -6.8245835 -6.7808433 -4.5352244 5.5527315 6.8940496 -2.2004387 4.9108553 -0.76420283 6.000741 -0.25030297 5.4690766 0.704957 4.917339 -3.039281 2.730681 -3.467919 1.3136524 1.7008809 2.5841982 2.856408	N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide(1+) is an ammonium ion obtained by the protonation of the amino group of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide.
102571772	5.4162393 9.874929 1.8445535 -6.8349175 -3.206859 -6.616463 -7.39125 2.037251 -11.418095 8.298813 13.641758 -6.6253343 5.010661 2.8593404 2.1082761 -5.0112095 5.405591 6.1439857 -13.498542 3.6750178 -2.8854046 -3.387513 -0.44204128 -9.69555 -6.7947626 6.347053 4.639699 12.607142 -5.3064613 -7.1088247 -0.867743 -6.629713 -4.6133904 5.0857286 14.982739 7.855166 0.17770529 8.467409 -0.5590944 6.5336 1.8464574 -9.071048 -1.1547629 -0.36971974 -8.62648 4.005598 -0.5988902 1.4907315 -3.6643977 3.1774037 9.465613 6.3843637 7.3626347 6.5723777 2.2007442 -5.239262 -1.9564012 1.0104706 0.8411887 -4.991327 0.9296676 -9.376325 -1.569491 11.087514 3.4958253 0.65026903 3.22979 -0.4142741 5.354612 -11.007231 6.0718803 -1.3682793 -5.499741 0.547835 -2.105075 3.4958994 -4.506962 8.092117 3.9932806 3.0981355 -4.1020575 0.6136349 2.7288775 10.978883 2.2516284 -1.4270364 -2.8258662 -0.7226085 10.406343 -7.540855 3.099275 3.519237 8.163266 -2.944873 -2.8315868 1.1024885 -1.2526796 1.1739666 0.24063993 3.876081 5.413624 0.15836884 -6.293664 -2.1625183 -7.6848216 6.241964 -1.8881853 1.6217161 4.9039946 6.873868 -5.6346183 0.32027927 -12.411065 -5.692506 -0.77026397 1.878417 -8.178242 7.719951 6.729931 9.968961 14.705142 -0.5676513 3.6360168 1.829223 9.529983 -19.011349 9.846564 13.894629 -5.3281775 9.737338 10.70611 -7.482307 -4.753498 2.0278485 8.4295435 -5.7536783 3.8221834 -0.40936542 12.840907 3.5871863 -2.3386798 0.45261654 3.704202 6.1511884 9.303359 -15.72638 -3.5883706 9.387465 -7.3347564 -1.9409178 -1.8701844 -2.7015364 -11.365946 2.8063993 -1.276769 -0.007397363 -0.62540865 9.421882 14.244482 -2.7049282 -11.336796 7.9959188 -0.11139096 -5.8875794 10.170254 0.622777 2.1463158 10.67581 -3.024477 5.9081516 -1.1900228 9.212984 -1.1668278 3.6502872 -1.3647789 2.9929037 12.480782 3.493986 -5.7925587 -6.099079 2.0754395 3.2146165 -6.793264 -0.5191766 7.1611495 2.418759 -5.496167 -1.7531166 4.449442 7.982869 3.0107145 12.155632 1.1081312 -2.8673797 3.2458644 6.8251953 7.2791777 3.769737 6.472801 2.281789 0.85995436 2.3248632 2.048082 -0.48067194 3.8036613 -5.476924 1.2899523 -6.2590013 4.642931 -3.1502132 -2.8358338 3.0240676 8.302509 -9.125002 4.801617 -4.327467 0.8257365 -8.075592 5.8681073 -4.0754094 -3.155231 9.43748 -5.733141 4.131995 -16.640217 4.7611766 -8.278613 -1.3607163 -5.2010174 6.2570505 4.761278 2.0491061 -0.019569539 -5.4241686 4.4901433 -1.6483312 9.081886 -4.56416 -7.7649584 -7.975583 -3.184879 -2.1184251 1.9611053 -4.7031803 0.9167562 5.982333 -3.550178 0.6618161 -4.81722 11.886294 9.545788 2.5756876 -0.7468164 2.9980114 3.8821962 -6.4060826 10.88829 -1.705308 -9.897385 -6.427633 6.093612 -5.6057944 -4.2855234 -4.8038654 2.018339 3.7469556 8.655208 -3.8701425 9.424528 -2.7445474 -5.46026 -2.1826541 0.4716458 2.8131332 -1.287723 13.058356 0.38535982 2.8378968 7.5599594 -5.468667 -8.294109 7.2843313 -4.3945956 2.801477 8.456434 7.9028873 0.9953653 -3.7758434 7.86025 8.049998 6.3450437 2.7514231 4.953639 -1.8896835 2.938158 -1.0186135 1.4961783 2.2934797 2.4497886 1.6040692	(7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (13R)-hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an intermediate in 13-series resolvins biosynthesis from DPA (omega-3). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoic acid.
91698819	2.773728 2.206718 1.8674393 -5.8012457 1.8761332 -3.7724056 -1.8563919 5.802073 -5.4287314 3.4678452 5.455357 -8.257103 1.9129986 -4.4362326 -2.2823713 -4.3912125 -0.5241691 4.2243285 -7.1639853 -0.8794346 -4.8174987 -5.280105 0.4929641 -11.968117 -1.0279684 6.81354 1.3138456 7.427329 -5.49721 -6.0667496 -0.10149602 -5.7428803 -0.505041 5.325863 4.176774 5.5401025 -3.9069006 12.838793 -1.5490636 8.464367 -2.4875252 -7.350251 0.42406487 -2.1656759 -9.24826 0.40787154 -2.1331422 2.2414618 -0.7639711 5.7104325 5.9878573 3.201169 4.925082 5.797121 3.5888662 -5.483647 1.855292 -2.4811382 1.0928509 -1.8397495 -1.9401242 -9.615061 1.2556874 10.710705 4.7887125 0.3964935 -0.68276864 -0.8730999 3.7598047 -1.0865715 0.20994216 -1.2118514 -4.7528715 4.989384 -1.5202364 -0.2301006 -1.919153 4.3496737 1.5037335 1.2953384 -5.6313405 -2.924167 0.18682538 6.697336 2.4394217 -0.8217094 2.1427355 2.6583452 9.974375 -5.2890487 2.304542 7.2777586 4.9435687 0.38810802 0.2836784 -0.50398755 2.248898 -0.9148349 4.3973517 5.532664 4.0775957 3.3207572 -4.649099 -1.2497041 -8.358978 4.590568 1.2390381 -0.38482106 2.90526 8.601101 -4.111467 4.531075 -8.526978 -1.2188236 0.6580856 -0.040189713 -0.06661807 4.2335253 4.607732 8.340155 10.101305 2.6922371 -5.490362 -1.966714 3.0361438 -12.35064 6.946778 8.83692 1.5639119 5.982667 10.589305 -6.226744 -4.9296603 5.1126556 6.429177 -1.6847732 3.8681083 2.7125266 12.90341 1.1704986 -5.4546733 1.5197177 -0.99876106 5.179492 8.850411 -13.5851345 -4.440631 8.759892 -6.137628 2.3174732 2.1095772 0.694947 -6.323584 2.0216124 -4.848775 2.9465528 5.5584784 8.550777 13.25954 -1.7697154 -10.321866 2.2861729 -4.8914776 -7.0005064 6.784011 -0.10070854 4.7890406 8.4870615 -5.552445 6.5537863 3.7775695 8.375548 -0.4117411 2.1121058 -2.3892102 -0.19443883 12.56498 5.44054 -10.621112 -11.980816 2.5376716 1.0957266 -5.311239 1.5131377 7.5810165 4.2015004 -3.782859 1.2455294 3.252072 8.057466 2.5902152 11.307391 -1.8798618 -0.5348307 -1.3784747 0.55794954 1.8542297 6.5005884 4.1986976 0.87341493 -7.269022 -1.5565263 3.3979664 3.4415057 0.8849277 -6.7012706 0.7194432 1.1774846 0.037240222 1.8740962 -4.1379123 -1.1522502 5.676261 -8.464496 1.413734 -1.0557699 -6.896162 -3.8227253 6.952824 -3.0809386 -2.9962673 7.9010606 -5.8201914 4.8229585 -16.045292 3.4074059 -4.0330153 1.0485595 -6.560103 5.125759 0.95132536 1.4456232 -5.8030734 -5.5443363 1.0819954 1.2698352 9.850264 -0.24353321 -4.344946 0.7652025 -0.36048657 -1.7584709 2.6434188 -1.2418091 2.3715785 1.5253619 2.7698007 -1.4789276 -3.9940908 6.060892 6.1761637 -0.32351792 -2.195176 0.8727356 0.626832 -2.6366003 6.258366 -5.066118 -5.686913 -5.2318134 2.1202962 -6.590162 -1.0086277 -4.003249 5.301614 0.8280791 0.4343822 -6.306592 6.5818186 -3.370307 -4.359434 -3.6973896 3.4546125 3.552061 -0.044061497 8.308303 -4.168331 -3.1653426 5.179734 -3.339357 -5.5533075 0.43670952 -1.7838615 -2.4081514 6.713469 3.7916129 2.7665386 -1.8382282 5.827953 3.8106256 8.591686 2.7216752 4.882603 -0.46850678 3.2518141 -7.39596 5.929874 -0.11262736 3.4784043 5.728771	5,7-icosanedione is a beta-diketone that is icosane in which the methylene hydrogens at positions 5 and 7 have been replaced by oxo groups. It has a role as a mouse metabolite and a rat metabolite. It derives from a hydride of an icosane.
57339229	1.3106004 2.5792296 -1.4408458 -1.0513775 -0.9165604 -5.4206057 -2.5133739 1.4951712 -0.6419502 3.5030057 0.1522013 -3.8186963 -0.5021011 2.0012195 0.44739035 -0.572984 1.2742766 -0.9717653 -6.1919703 4.0555363 -4.3921485 -4.8373046 -3.572385 -2.3126953 -2.27237 1.8862813 0.30852002 3.416633 -0.7646565 -3.5508664 0.048815697 -0.66144437 1.3715249 3.6385777 4.487359 1.0307189 -0.9810104 3.080929 0.19988197 2.876101 -2.8639412 1.1673963 3.0345922 0.30016202 -2.1299872 -0.38250372 0.30477536 0.27296036 -1.4767879 3.2549374 3.3627818 -0.07697141 1.7929409 -0.13037573 1.7512088 1.2554517 0.5739986 0.6558684 -0.67164505 -1.4633955 1.6275465 -3.8043816 1.2072059 4.2146244 -3.2919712 1.2934548 0.85106945 3.133593 -0.33301938 -0.82688 0.2724411 3.53772 -3.1225438 -0.79280466 0.12662846 -1.9631724 -0.4172036 2.9416928 -0.07304447 3.146457 -3.0944448 -1.7670681 0.40440404 3.0882633 2.6778595 -4.096999 1.8693938 -0.020378351 3.386753 -1.3815314 0.9515804 -0.34594142 -0.24694523 1.8504018 -0.7631632 1.5270333 -1.2037477 -1.0059633 -2.8500948 -1.2311789 0.8346407 -0.70762336 -4.252434 -1.0898637 2.8467762 -0.59307116 -0.4131764 -0.88068014 -2.398256 1.3874826 -1.1657614 -1.395661 -0.48695982 0.116608866 2.8480144 -2.5207546 1.7065582 1.7384093 3.7550294 2.6630764 0.6679515 -0.066979386 -3.9183068 -0.79783857 2.3893988 -4.0684834 5.8424363 3.3988178 -2.411471 1.5300388 4.3890457 2.8513114 -3.951784 2.872111 5.57535 0.73072094 0.75234073 1.7168539 4.3379216 2.0014908 -0.3217065 -0.15658152 0.2761029 2.3592923 5.0757327 -2.8444674 -2.6480062 3.83264 -2.7321036 1.6003789 1.5464873 -1.0915195 -4.674922 0.9919086 0.53091985 0.99819964 5.3935995 2.8763433 3.03868 -1.5177089 -4.5370336 0.07894545 -2.7459562 -2.3171203 -1.134241 -3.7629125 6.823311 2.062936 -2.4158614 -1.0548388 -1.4662179 2.2832193 2.2693167 -0.2333348 0.14124483 -0.73195803 3.038428 3.0622845 -2.0932364 -1.2798398 1.8272233 0.15300936 -3.5035706 -0.27882934 4.138244 0.027655303 -1.7922658 -1.4582659 1.6713709 1.8054549 4.477983 2.7491796 1.3329494 -2.3385966 -1.187599 1.8210896 1.9170369 1.0813913 1.2189897 0.91115665 -0.5496352 -2.0061502 1.5883391 2.4430802 1.4765267 1.1740898 2.4479377 -1.7184486 1.8827986 2.6755428 1.1768085 1.0371069 -0.47118068 -0.42762613 1.4116542 1.0262592 -2.3960414 -1.45232 1.132619 -2.5216835 0.5234932 -1.1454141 -2.0917282 1.914543 -3.472267 -1.9669715 -3.9796476 -0.13007474 -2.5468102 2.2029533 0.55542177 1.5670873 0.03647481 -1.015493 0.06069851 1.0123771 3.683361 -0.033677835 -1.4503005 -2.9000943 -1.9865013 -1.5350964 -1.4883497 1.140204 -0.5215397 -2.1937857 -1.3612977 -0.8509804 -3.7677233 -2.2807271 3.1426768 1.8168069 -1.5592903 2.4847527 0.91437674 2.7131796 3.5610433 -4.462151 -0.20955259 0.79420674 -3.0751636 -1.4785618 -1.3561802 -0.83771086 -1.5989605 -1.2878883 2.9011388 -1.0697944 2.5692322 0.510533 -1.6393712 0.4578797 -0.9476297 0.6130746 3.965551 -0.7387991 -0.6990628 -1.8101102 -0.78822184 -2.0772798 -3.0666442 -1.4898579 0.6985375 0.6106682 2.3605845 -3.114988 -2.007042 -0.0013137311 2.25957 0.86798394 1.8858647 -2.2409513 5.320081 -1.823453 -1.4073098 -5.5963283 1.6002508 -1.4121861 0.9802747 2.737845	Tetrahydrotyrosine is an alpha-amino acid that is alanine substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group It is a secondary alcohol and a non-proteinogenic alpha-amino acid. It is a tautomer of a tetrahydrotyrosine zwitterion.
10657292	1.0657061 4.867366 -0.76601744 -2.067679 -2.0481894 -3.0917315 -4.9877257 -0.5905798 -4.9813466 1.7595323 3.924864 -2.977643 0.2063965 3.7549324 -0.24208318 1.0813929 3.3728156 1.0925245 -3.5596995 4.4920635 -3.7217622 0.63221395 -1.0481803 -3.594382 -2.347332 -0.88797396 -0.38923392 5.548151 -0.4404131 -1.8964987 0.46325794 -0.33614781 0.78434825 3.1473267 2.4037886 0.5156112 0.5153925 0.8926609 -0.37901786 0.6633121 -3.5052028 2.8355587 3.2703497 -1.0548743 -1.1490462 -2.5680513 3.301379 -2.1118248 -1.5910132 1.8788812 4.8808002 -0.22550857 0.009990782 -0.17576241 -1.617086 1.2014551 0.58166 -0.75447655 -4.0977626 0.08160888 -0.36490917 -1.2596265 -0.30802086 4.9549184 -0.51585174 1.6368448 -1.0768769 1.4378905 1.4320133 -0.4423254 -2.0169034 5.2990685 -1.9445075 -0.9403868 0.2523399 -2.2966483 -2.8751655 6.8553433 2.5408459 5.4823737 -1.718717 -3.0070825 0.17436105 3.425397 1.2682978 -4.0830693 1.51886 -2.8157332 8.53814 -1.5818387 -0.18649732 -4.0001073 -1.4941463 3.7957678 -1.4441781 4.3610454 -2.1895745 -1.1432731 -4.078473 -0.8148147 0.013794366 -4.5245547 -4.199127 -2.9436524 3.6954117 0.9533522 -2.2648644 -4.595888 -1.8443105 3.7616491 -1.1969643 -3.8631904 -2.3120341 0.17106737 5.3463597 -4.0735865 1.9376019 1.0080448 1.6200995 2.267803 -0.58837044 0.5987535 -4.778438 -2.1042888 6.148266 -6.2869368 5.701886 3.1071622 1.4324706 2.0779316 3.947444 1.2022241 -7.9703126 4.650268 4.94346 1.6105663 -0.09181832 -1.9674952 1.4220725 3.04724 -1.9644902 -0.4528043 0.55341697 3.7625284 6.044003 -3.6341631 -1.7321416 3.7586348 -2.2587771 2.5276484 2.054323 -1.5648038 -6.7466044 1.7346523 -0.016156085 -0.91488075 2.870185 0.42578727 2.70501 -5.8568206 -2.8850248 -0.7980017 -4.8549743 -2.7289162 -0.835724 -3.6937158 8.749438 3.6154191 -2.0455987 -1.999555 -2.40985 -0.24614197 3.4987955 0.1685105 1.6592264 -2.3750463 1.3125033 2.5773242 -4.6884885 -1.1435009 4.831401 0.47079504 -3.469967 1.1607478 4.3147297 -0.72080743 -3.149824 1.4920849 -0.6867757 1.0542785 5.380151 1.3861074 2.705285 -4.4106708 -3.9561718 -0.9106006 3.9703774 -0.10711382 -0.45853788 0.84260786 1.8455416 -3.2073574 2.7691486 4.1050158 2.1396837 2.025761 1.709945 0.58498985 2.1325665 5.057734 1.1892474 1.5219669 -0.18518236 0.63174474 4.4367104 1.5355421 -2.0908432 -1.2359536 -0.7714963 -0.16387516 4.394621 -4.352803 -3.0873415 -3.1590703 -5.3671503 -1.0704013 2.0384748 -0.6385363 -2.088683 0.58254075 -0.32465652 3.8482537 1.078662 -1.0375483 0.03068272 1.8950887 -1.5111874 1.2066245 0.10079015 -1.8648479 -0.28289327 -3.6907268 -3.2082682 0.3120594 -2.8796058 -2.357026 1.7076962 0.73987675 -4.2446237 1.061784 2.1493318 3.8644772 2.6015563 -0.5484063 -2.496428 3.097616 2.913612 -4.826447 0.70010495 -2.5945292 -4.601286 -0.2804773 -4.0140653 1.4630048 -4.6125317 -2.091258 -2.3747962 -0.4189044 3.4345014 3.0134742 0.37994844 -1.7289813 -0.23146372 4.524755 7.061877 -4.333399 -0.24679591 -0.22383514 -1.7977662 -2.5449457 -7.2252026 -5.2501497 -5.388167 4.001713 2.564958 -3.0563297 1.5517086 -2.0733256 3.4881227 -0.8318602 2.5405052 -0.4561108 5.9484754 -2.0106597 0.067524165 -5.507016 0.110942364 -1.4719373 -0.3114751 4.542217	Methyl (S)-phenyl[(S)-piperidin-2-yl]acetate is a methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have S configuration. It is the inactive enantiomer in the racemic drug methylphenidate. It is an enantiomer of a dexmethylphenidate.
25002956	-5.2992954 5.2279387 0.6264566 -1.9074441 -0.3667534 -15.8320675 -6.5752306 0.62501824 4.889949 2.8651166 8.652686 -12.64857 -3.7509904 18.245974 10.12255 -1.3968307 8.18513 -2.7082343 -22.878477 10.94518 -5.0280714 -9.912898 -1.6552758 -7.9161353 -2.3351266 0.6813249 -1.5189764 11.529156 -1.8805832 -3.8961508 2.257511 -1.9018326 7.340598 8.460608 7.781703 4.3108654 -1.4287542 5.417326 3.2087002 -2.902279 -5.199429 3.274949 -3.731816 -7.9001184 3.0949955 -4.626723 8.937931 -3.6174135 3.0411203 15.571229 9.48779 -3.0409098 7.1788445 4.4169354 4.627475 2.7577276 -8.264838 -1.7490188 -5.7420516 -2.9226007 -2.9348965 -6.298664 -3.3521771 4.811027 -1.4913342 -3.1440756 3.079724 4.8115273 -1.3947315 1.6425428 4.1343355 -0.34873435 -3.3341758 3.3035748 -2.4591546 -6.2478237 -14.284872 17.39309 8.074422 8.712766 -2.3989363 -8.614227 -1.7055736 0.70149463 3.374962 -1.647918 1.6899686 -3.1638217 14.236895 -5.969799 -2.239056 -7.5634136 0.10344376 -0.24226664 3.538167 -0.017903954 5.2349877 2.8599098 -3.2100358 -1.6089834 2.572184 -9.123487 -13.010986 -2.5151947 9.077088 4.445304 0.4304738 -4.764532 4.139005 0.023624018 -8.09228 1.0498767 -1.119072 -1.9481411 14.330908 -7.7230315 -0.9792297 -0.07161953 7.058588 9.622669 9.408902 1.540777 -9.344147 -3.8903155 10.103329 -14.860048 11.46095 8.544672 -11.951013 5.397335 2.5182424 3.9404094 -12.517565 6.423222 19.678432 8.024853 0.8119938 -4.4366965 8.983323 14.000668 -7.1705327 -3.1278853 -0.6610885 6.619627 19.264206 -8.8045845 -4.4969273 6.0783877 -11.6550455 1.8592168 13.103773 -2.0062916 -19.916382 4.8982625 -4.9808283 6.163456 13.458438 3.988008 7.1137166 -10.859064 -10.887317 1.5523435 -4.474508 -3.9711282 14.16991 -5.3304954 22.146458 8.992966 -6.250976 -4.707064 3.6346276 7.3143873 9.58293 -4.148749 1.6619419 -0.33439767 9.181921 6.369427 -5.4347587 3.5572016 0.3283397 -1.5185987 -12.668948 -4.2199683 4.5525675 -4.996193 -4.4852676 0.6301462 1.7601372 1.4347451 6.275043 0.029367745 1.467144 2.8679197 -7.292846 2.736043 3.5773897 -2.9338622 -0.75865775 -1.1654117 3.6588945 -7.8060765 4.194583 8.249434 1.5105807 -0.89017844 -3.229418 -1.7330513 5.1185126 6.024996 -2.0550575 6.0134597 -2.7849114 -1.8718549 1.8486451 4.9087434 -1.2222569 7.7218404 0.89189106 -6.605493 2.4728591 -11.039109 -5.79822 1.6789539 -7.3759904 -6.384664 5.240789 -3.6142013 3.6842203 -4.912871 5.4452176 11.305607 3.2146435 -1.2966354 -5.456799 -0.039864622 1.9038978 1.4786098 -5.4975114 -4.826077 -1.3804164 -8.780224 -6.901903 -1.0834208 5.7652106 -0.5439975 4.5588374 -3.2930746 -3.9700377 0.5170686 1.5690635 7.567856 3.705709 3.1215394 -0.70863223 2.587533 2.4313807 -12.155705 -1.4055958 -5.7151217 -3.9098988 -7.918218 -4.0117974 6.047771 -7.431091 -1.095222 0.504118 2.5083127 3.5285203 6.2874165 4.6524396 -4.1288576 0.23576279 10.920563 16.574385 3.5467396 5.5853443 3.6189845 6.034717 0.79471517 -10.3928995 -8.295709 -6.7948756 7.23199 10.602933 -8.0994625 1.6910057 -2.3276136 12.495987 2.9658318 0.94067574 -0.96961117 15.153448 -3.590216 5.1183524 -9.187615 0.8861273 -4.2377205 5.393195 7.472644	Isoorientin 7,3'-dimethyl ether is a tetrahydroxyflavone that is isoorientin in which the phenolic hydrogens at positions 3' and 7 have been replaced by methyl groups. It has a role as a plant metabolite. It is a flavone C-glycoside, a polyphenol, a dihydroxyflavone and a dimethoxyflavone. It derives from an isoorientin.
71581035	0.33002818 11.962234 -2.2777762 -2.6795816 1.227479 -13.725099 -1.9383883 9.25568 6.859366 3.174366 5.2054033 -14.317938 -2.4474773 14.424408 1.6713917 -5.2105546 3.684743 -0.87637734 -22.425188 10.197453 -9.789642 -9.904102 -12.120336 -6.84664 -9.398345 1.6353934 -0.62565786 7.2638087 -2.0255516 -8.989403 0.9738643 1.3020117 5.422715 7.8185706 12.414365 3.5077467 1.2284174 7.5456214 2.2812865 -0.90751225 -5.3475957 2.3820133 -2.9285092 -3.9641843 -9.388062 2.007982 4.3952837 1.0689844 -0.076966286 6.353386 9.785457 -2.3014488 3.5900955 7.1278114 7.929281 -2.609137 -2.033475 -3.489483 -6.10476 -5.15831 0.03189312 -6.121506 5.8696237 8.358749 -6.5600967 2.5246208 1.0496337 5.0114307 1.0865194 0.8407513 1.8199184 3.257833 -10.094618 0.63459516 -2.5133421 -0.5022216 -9.308947 9.728308 4.228137 7.592122 -4.66055 -7.5730133 1.7032574 5.91137 -0.8805833 -1.5573586 8.027266 4.182971 8.082308 -7.4194055 -3.9730742 -1.8652555 3.051217 -0.20889443 -2.9799368 1.9903445 5.828152 -0.40103638 -0.86705196 0.30461174 3.7566006 0.6205228 -11.535169 -0.9963292 4.061364 -2.033073 4.5910444 0.5233364 0.45103952 8.137124 -5.592853 -1.3375262 -4.2905817 -3.350346 10.526815 -5.0672565 2.0631845 1.36671 10.162654 9.470675 8.987968 -0.053592272 -18.220404 -1.9945316 6.3784695 -10.8855 17.873745 8.374301 -3.0222461 7.824639 7.5891795 2.320516 -12.865648 9.617484 20.716042 1.9125521 6.013454 -0.8933304 16.137827 11.414339 -1.6298966 -1.700772 2.9400764 8.307889 17.804226 -8.2931595 -6.7144485 15.256666 -12.165089 2.6395748 10.527893 0.2534644 -20.059563 1.0669962 -3.2196379 3.2466614 15.13512 10.3197975 10.439896 -7.0798593 -7.686328 0.6613899 -13.733369 -5.1000147 3.5941772 -10.987257 23.020359 6.249574 -5.7504926 -1.4970486 2.613061 2.6718085 10.812571 -5.37762 0.8172208 -2.5198112 11.77266 4.1255217 0.89281714 0.3098811 0.9659722 -2.0464761 -4.947424 -3.1193252 9.740256 -3.1575556 -1.9070104 -1.5875356 2.0292325 -3.2031102 12.457737 5.208283 1.2904135 -3.5480757 -3.7217884 4.8962913 -1.2290857 -4.1285963 -1.226517 -1.7968236 -1.7891555 -5.843757 5.676914 7.59418 2.792799 3.5239468 2.0976005 -5.1208844 8.085317 7.454501 4.480978 5.057933 -0.7850673 5.7884955 1.7290933 6.5434012 -0.49431756 5.7770863 4.2094793 -3.1469636 -3.1147578 -12.008391 -5.4263554 3.4301114 -10.654333 -6.85291 -3.624602 -4.4945707 1.6314912 -3.383264 -0.22704645 7.445901 -1.1889547 -1.4418609 -1.8826752 -0.56970215 8.733826 0.030013155 -1.2012959 -2.7128272 1.0004076 -8.036525 -5.722193 -1.2317863 6.1366096 -2.2594917 1.2545174 -3.969005 -3.023379 -1.5400301 7.58129 5.708767 2.8395262 2.9361992 -1.0768708 6.000466 1.4178245 -14.046224 -2.991252 -2.2260182 -3.3532708 -5.9477396 -3.5674038 3.3484933 -0.7560088 -0.69223386 4.530039 1.1425543 3.0142078 -0.6432295 0.8590869 3.2229052 4.796542 0.45901167 14.021563 3.1019306 2.615377 -5.048722 -0.31166542 -0.69446677 -1.4731038 -6.917878 -3.7515247 1.6816039 7.735916 -8.644476 -1.2745825 -3.5354865 6.38921 -2.293027 4.536581 -3.9491968 11.9003 -6.2764244 0.964014 -8.209832 -2.1083946 2.2383895 3.225598 4.427625	4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate is a ribonucleoside 5'-monophosphate having (2S)-2-amino-4-(6-methyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)butanoic acid as the nucleobase. It derives from a guanosine. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.
121232693	-9.610583 8.42107 -17.404211 -1.3943449 -6.5042706 -18.429062 -11.892703 3.5860362 1.2016422 10.767337 11.485289 -20.862709 -4.3005185 24.109814 2.8851876 -2.7371309 18.18451 4.966469 -30.206484 15.563002 -12.638533 -18.113478 -13.890417 -10.372556 -5.8784304 -2.996013 -2.440753 22.41162 -5.223285 -18.286554 4.3155737 -11.140322 7.4311295 22.813595 16.550982 7.2246175 -1.130022 1.6440474 -8.001325 -2.7639782 -6.84867 13.958324 7.3136215 -4.328267 -12.489366 -10.92562 18.150406 -3.8265512 2.9346395 11.620429 18.661674 -7.431443 14.109869 8.697565 -3.737773 2.2785916 -9.478981 -2.3772438 -14.5775795 -4.3331113 4.803816 -5.0637894 -2.085844 19.850224 -11.6222925 -2.5742383 11.046971 14.868433 -2.437196 5.6555414 -4.829355 4.36263 -16.936686 -4.8197575 1.7825227 -11.349274 -21.245073 25.487095 20.858044 22.77388 -4.0200496 -12.07125 3.1654174 19.280684 -1.2295586 -4.650367 10.9040365 -8.151162 32.637337 -18.49989 -9.028878 -9.0554905 -2.5031314 7.129724 -16.20609 16.074678 2.7457566 1.9147743 -8.948269 -2.74225 -0.2055864 -19.58071 -25.38904 -2.308625 23.158081 3.7010155 -0.40803897 -15.490708 -9.842122 20.811314 -12.272145 -8.766091 -15.572704 -9.951116 29.484629 -13.283682 7.3259788 6.276812 14.939926 19.150995 3.4240897 -5.1130257 -16.120596 -2.0257459 28.48512 -26.207611 35.52378 18.331594 -3.9541242 18.709047 14.8541565 0.89088655 -32.558216 16.926107 36.200886 7.102532 9.689238 -2.5018454 13.933474 25.758823 -3.5452983 -7.692667 -4.479753 15.054363 26.195518 -6.97043 -11.878232 20.378544 -22.373566 -4.902787 15.984612 -7.8875213 -40.154255 6.320247 -4.3188396 -10.323949 20.821455 4.9784665 10.779815 -25.514847 -15.819818 0.3906495 -31.629038 -4.678734 7.256196 -18.42965 43.08357 20.506207 -19.272964 -19.081417 -1.5044634 8.89468 25.93057 -0.50583583 -1.0179237 -14.236112 11.107723 19.663956 -11.732337 9.344395 6.3039823 -0.041717988 -18.117233 -9.460172 13.571615 -11.0079975 -12.3428955 16.443247 2.338437 1.558735 27.571585 0.6172664 6.098478 -3.302713 -7.6512847 0.7173361 8.952148 -1.4231318 -0.2899674 3.8654861 6.3835025 -23.875366 5.671581 18.443272 3.3045201 11.502159 9.609169 -12.862838 11.450482 7.2581005 10.323998 7.674449 8.465865 6.140271 12.875098 15.111143 -0.3206026 1.1762111 -15.292017 -4.0862575 13.794112 -30.148113 -15.403763 -7.5371375 -26.180769 -8.857393 7.409772 -11.206235 -5.602368 -6.7675457 3.5694702 14.853736 7.629609 -4.941433 -2.9620733 4.618988 -0.15948913 1.2168806 -0.42802927 -8.95288 0.12030709 -21.232084 -17.563494 1.0603317 -1.7766628 -9.551936 13.261056 3.347443 -13.472233 -3.9092536 23.781382 18.046833 2.1201334 5.4667954 -15.234202 10.710437 16.278193 -16.741901 1.5171993 -14.358398 -8.80661 -13.415012 -26.951097 2.997099 -19.094753 -4.0135326 -2.9523835 8.008742 14.866661 14.348042 8.622599 -15.470573 1.48031 25.081408 26.688847 -14.706496 4.7747703 8.24734 -10.876655 -11.097425 -32.178505 -12.212026 -12.479872 23.29996 12.395518 -14.353574 -2.7737212 0.003005512 19.300247 1.1055986 7.018261 -11.658842 31.889254 -8.872957 1.9406962 -29.44693 6.6107388 -0.97104627 -1.1443012 13.892756	SW-163E is a heterodetic cyclic peptide that is biosynthesised by an engineered strain of Escherichia coli It has a role as an Escherichia coli metabolite. It is a heterodetic cyclic peptide, a dithioacetal and a monohydroxyquinoline.
12228	0.20640413 0.26785094 -2.004158 0.2771805 -1.1379962 0.77922976 -1.4710411 -0.13194041 -1.3157513 1.753592 1.190558 -1.648377 1.248335 -0.05490629 0.075097986 -0.901933 1.0842477 -0.14815891 -2.7945511 0.7365007 0.28880537 0.4820333 -0.7827482 -0.39196908 -0.8975399 -0.41204193 -0.5588084 0.73831916 -1.3602916 -2.634603 -0.79682255 0.5704905 -0.40464532 1.7848599 0.6468252 -0.31925517 -0.7599181 0.7033013 1.0516715 -0.32850987 -0.55596334 0.33310258 -0.45909584 0.34742147 -1.1386268 -0.42586535 0.89997244 -1.1960557 -1.4318095 -0.2538153 1.2705663 0.09656728 0.101306766 0.890892 0.40743467 0.457254 -0.7547422 -0.2500889 -0.45281833 -0.4512125 0.9703562 -0.5283596 0.31311873 1.3301824 -0.60245234 0.75855327 0.77516216 0.00888294 -0.29857326 0.7916765 0.87252927 0.29516387 -1.5158172 0.30348784 -0.83963066 -0.30702105 -0.8863447 -0.47443014 1.1393467 1.9775889 -0.15005639 -0.9473988 -0.97459465 3.288622 -1.1339903 -0.73633003 0.53308 0.016213771 1.6712375 -0.10448274 -0.22053519 -0.35522494 -0.991147 0.6377644 -0.15628852 0.48462602 1.2873394 -1.45232 0.13195854 0.7889837 0.19785188 0.45247632 -0.7159024 0.32931376 0.013065271 0.3148747 0.766513 -0.94031894 -0.7068846 1.4673662 -1.733711 1.0676874 -0.7543288 -0.578974 -0.21346611 0.31968045 -0.1507268 -0.030335933 -0.1774506 0.830048 0.049263343 -1.2452965 0.18723384 -0.7288051 0.6781397 -0.13490266 1.2681824 1.0700799 0.9856399 1.473028 0.8728496 -1.4610531 -0.2638216 0.47576305 -0.8067441 -1.634493 0.37804615 -0.6751284 0.70034707 0.29976258 -0.1857383 -0.06253194 1.2171154 -0.15350091 1.4869044 -0.57060534 -1.8482889 1.44079 -1.3633786 -0.7395246 -0.011684038 -0.8967556 0.47064775 -0.1566675 0.8472002 -0.081383646 -0.5904933 1.1181715 0.16517575 0.5619637 -0.25120318 -0.005170148 -1.0222423 0.74066675 0.52781534 -0.91056615 1.1807301 0.8888322 -0.60833704 -0.8730044 -0.04688466 0.63853794 0.5702328 -0.2795694 0.60119367 -0.23908073 1.7472457 0.34152186 -1.1439145 -0.94885904 0.32352176 0.8603734 0.46088463 -0.3266387 0.27503228 1.2807248 -1.3314458 0.4242036 0.44126573 0.46903333 2.3312562 0.8599242 0.1641376 -0.60195225 -0.6356401 0.11170264 0.27644503 0.4310758 1.3307055 -0.6230144 -0.32150844 -1.1645746 0.7166326 0.57801944 0.2844924 -0.15863977 -0.18455449 -0.33749792 1.0154779 0.26137894 -0.89331025 1.7403048 0.94874406 0.14413136 1.4073778 0.89629716 -0.5590331 1.1433975 0.28226006 0.57300836 0.113879 -1.1402544 0.107995026 -0.6253372 -1.2578094 0.8105627 0.7518097 -1.6690599 -0.4910432 0.6144276 -0.22588272 1.2208076 -0.4149175 -0.17126647 -0.004253909 1.3186983 -0.7598219 0.054223828 0.15091419 -0.75526255 0.95876133 -1.6287948 0.052669533 0.23213652 -1.37902 -0.6036321 1.8478538 -0.53017414 -0.47582623 1.036458 -0.18422839 0.3041186 1.2528353 0.7215289 -0.041310288 0.9830818 0.49721298 -0.97134966 0.06109859 -1.0189241 0.40917563 -0.06458809 -1.3787181 -0.6362467 -0.25807413 -0.6258271 0.13604471 0.8258115 0.6903143 -0.27800757 -0.8152192 -0.24812725 0.45356596 2.265267 0.817625 -1.683444 0.34632277 1.8694179 0.6845576 -0.40235752 -1.3144598 -1.5759021 -1.3966062 -0.08632809 1.7675093 -0.14215544 0.18069121 0.019577615 0.16614509 0.73802704 1.0010264 -0.18764028 1.4040585 -0.25009173 0.49753582 -0.6223396 0.034758836 1.4661449 0.68530476 0.30738607	Methyl isocyanate is the isocyanate that is methane modified by a single isocyanato substituent. It has a role as an apoptosis inducer and an allergen.
6992378	-0.45976022 2.6938543 -0.07614751 -4.98029 0.5746468 -4.8425226 -0.21322994 3.299982 -1.8963535 0.4843907 1.6697903 -3.1293173 1.0041741 -3.691415 -1.4117308 -2.5395944 0.13624258 -0.39953086 -5.172242 3.488245 -4.2551165 -5.431284 -2.2848265 -5.357888 -1.2169632 2.1182752 3.4104276 1.8339225 -2.2949028 -5.0899506 0.33639127 -2.8995447 0.90949315 5.155209 2.2090437 3.9140573 -0.43937713 4.5323286 0.5343541 5.7063622 -2.2919955 -0.3690941 -0.8054337 -0.4987115 -5.717124 0.0411596 0.061309684 1.3778386 -1.6825929 4.186021 2.9535124 1.7264754 0.9790393 2.6702106 3.0018332 -0.42263526 3.1428547 1.0408852 -0.19142401 -2.7545092 -0.27575725 -1.4241947 5.0426073 2.8860135 -3.3801231 2.4637341 3.0913916 2.0718317 0.29426387 1.3070219 0.78379416 3.5687804 -5.013815 0.2280756 -2.6268554 -1.1031913 -3.2786283 -0.15836456 0.49210674 4.24014 -5.146768 -3.5620236 -2.628691 4.057338 3.1396143 -2.97325 -1.6476878 2.8516092 3.8812969 -0.14983538 -1.0763392 0.7542335 -1.0174942 5.024597 -0.36297375 1.0550085 1.219213 -1.2173938 -2.0249336 0.9968207 1.8450824 1.3458409 -2.5185444 -1.5750377 -0.2539538 -2.2430012 -2.5466614 -1.2848036 -1.1063068 3.637904 -3.7451363 -2.2148292 -3.4134853 0.95510876 1.1989263 -1.939907 1.1823739 3.2333086 -0.28731695 3.713714 1.666421 -0.4743577 -2.421774 -0.8858442 1.7723137 -3.7382386 6.246821 5.1172266 -0.72247076 2.6602812 5.284923 0.75396645 -3.1420069 4.719575 3.896587 -0.95836645 -1.8259901 0.10684207 8.819718 0.63928163 -0.012252048 -1.6386392 0.78856194 3.7003732 4.9999595 -6.623392 -1.9991019 4.339554 -3.8300056 0.25626448 2.094773 -0.6880524 -1.750036 1.5800626 -1.0942131 0.18115735 5.628236 2.3953478 4.3720093 -2.4851332 -6.3180156 -0.44575274 -2.9237022 -3.4387324 0.9587854 -4.3757663 6.4558654 2.9478786 -4.080567 -0.043644004 -1.2510988 2.3190238 2.3237321 0.9736574 -0.107061125 -2.2480123 6.4248476 5.6495695 -6.257268 -6.3503985 3.9660954 -1.4464222 -3.2298665 2.7557375 4.095495 2.8599026 -1.563988 0.59099734 1.121009 3.0953379 5.1603684 3.63915 1.3011613 -2.6233797 -1.7519389 -0.14771733 2.0420685 2.8291872 1.3376033 -1.5979786 -3.893999 -1.8421893 1.6641444 3.7704902 -2.0731132 -1.2678545 2.8725297 2.6609743 1.6750526 2.7322366 0.7978244 -0.30214265 0.12531929 -0.99154866 2.0967908 2.3685553 -5.317816 -1.6064875 1.9290472 0.9510535 0.2483623 3.3460548 -3.2996576 2.5283282 -4.970834 0.32642227 -1.7755483 2.9476948 -4.078883 1.8688252 -0.1814912 1.5582057 -6.058196 -2.4921794 1.6707726 2.2921603 2.8866224 0.37821078 -1.249313 0.7189903 1.9876038 1.31695 -0.46745953 0.23648763 1.6201353 -2.8693252 -0.2367899 -1.0387646 -2.5554917 1.0912061 5.6540513 1.6492498 -0.59799993 1.1012564 -2.1382551 -0.96952534 4.4135838 -2.2065508 1.6133273 -1.1181202 0.7353656 -4.4578924 -0.9521995 0.09227504 1.281276 -0.09194051 2.335179 2.4851792 3.7568958 -2.7086036 -1.5641598 1.0452175 2.8560672 2.844659 4.059921 -1.0463086 -1.8169023 -0.61183906 -1.7542179 -0.09861972 -3.2798736 0.5155748 1.2228516 0.87859184 4.0573277 -0.77936614 0.73540825 1.3337002 2.489848 -2.1572192 7.5458293 -3.2801378 4.10262 -1.5923474 -1.5827024 -5.7587495 0.3608541 0.12579048 3.1251452 2.3971262	Gly-Gly-Ala is a tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has a role as a metabolite.
9884262	-2.5101085 3.062902 -4.250171 -3.1792753 -1.7225251 -6.766083 -4.919521 3.4766815 1.9629936 -0.34950575 7.8644037 -10.060404 0.87444735 14.80345 6.986721 -1.7351296 7.519074 1.965035 -14.105371 4.1905584 -3.177154 -7.9512463 1.7311567 -5.096327 2.8099496 -1.1167731 -1.1779577 9.28753 -3.772896 -4.2998805 -1.4077239 -0.6622834 4.7092977 5.3862743 1.2693298 5.597236 -0.247682 1.8401225 1.898279 -3.0444655 0.14356129 0.23702618 -1.4398359 -9.996414 2.7794929 -1.8655318 9.567617 -4.6008196 3.3606968 7.9887323 7.293243 -0.6263107 2.8651204 6.7176433 -2.2063854 3.107474 -7.8678164 -5.9842134 -2.753006 -1.6167594 -3.8110626 -1.9708875 -3.0705914 0.4512616 -2.6840358 -1.4234096 2.6541348 6.2786603 -2.8328824 7.0052886 5.928542 -1.9976931 -0.8500222 -1.2554355 -3.2346838 -6.295469 -8.208956 12.911801 11.86666 11.560757 0.1347825 -5.4702587 0.99727345 1.614876 0.6488176 -0.40942153 -0.6474724 -3.9612026 10.722772 -5.792183 -2.0318382 -5.8810825 -1.7331109 -0.43558228 1.3485473 2.5552065 3.0207565 1.5829409 -5.0108933 1.0172511 -1.5482072 -9.65449 -9.575592 -1.5926586 7.6826024 0.26012856 -0.28465125 -3.8559077 2.1563137 -2.475849 -5.817802 -2.3858259 -2.1530259 -0.33499688 8.611909 -3.7391734 0.689917 -3.790568 4.5144544 8.816552 6.530319 -0.29541302 -7.143857 -4.2841825 9.320976 -6.827488 7.128781 5.2157526 -4.7721915 2.8875175 3.742136 1.3024994 -9.565838 -1.1474978 13.986377 7.1141005 -1.0505679 -3.3578079 4.6828694 12.543659 -5.082445 -3.990289 -4.946256 5.975987 10.946205 -5.8903637 -3.1268241 0.33570057 -7.5914197 -0.5986638 9.9637785 -3.490903 -18.624493 3.6293643 -3.4046962 1.6582351 7.864039 1.5655544 -3.4998734 -9.049343 -1.8796942 2.2525969 -3.2251823 -3.2547247 10.112275 -5.141567 11.28307 4.8770957 -2.3499272 -6.2805305 -1.0426273 2.4260142 6.7823806 -3.5373125 0.5390738 -1.5679607 5.038745 0.938788 -1.8968062 6.295413 4.566854 -2.6539924 -9.655999 -4.7775607 2.1894724 -3.2012606 -7.858417 7.3024926 0.5401908 1.1704632 3.8184986 0.78907263 1.3295145 0.918653 -9.070577 -2.4698765 3.8655493 -4.223835 -2.5638914 -2.0861387 1.1599574 -10.33391 1.6730789 3.585222 -2.2348557 1.5167209 -1.2014495 -5.0498853 5.6315227 0.86473393 -0.70167387 10.126419 0.82482296 1.7032946 3.9113326 0.37467983 0.108753815 6.573969 -1.729538 -3.389351 0.88340086 -9.660615 -4.9291286 -1.8281355 -6.3720574 -2.9700327 9.0188675 -5.5698743 3.1403499 -8.640431 5.768676 11.043255 5.1535263 -3.593462 -4.257918 -1.065821 -2.0189598 1.0480951 2.1322892 -4.3029723 -0.21150255 -9.352086 -8.798213 0.14933711 2.3055458 -3.8362896 5.5133853 -0.28042775 -2.801897 -0.20235826 3.2916517 7.4052415 4.4747386 -0.033732116 -3.830218 -1.4457792 3.9905453 -6.119007 2.7361977 -8.158619 1.5266488 -7.6902943 -7.059065 5.65032 -8.212753 1.0841043 1.4489485 0.9793079 0.53103256 5.4599495 4.8585315 -3.2463703 -0.3597936 13.635588 10.383808 -1.7114358 5.9271846 5.236666 3.0358746 -2.8053706 -12.203897 -8.075274 -5.8844748 8.108686 8.267333 -6.9045997 2.0159886 0.4280951 9.955775 2.795179 -0.8104804 0.64045024 8.405783 -2.770669 2.4755092 -5.767953 4.6697206 -2.2178483 2.1421878 5.947976	Topopyrone C is a naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antimicrobial agent, an antineoplastic agent, an antiviral agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a naphthochromene, a member of phenols and a member of p-quinones.
10236	-1.4821535 4.255406 -1.8281983 -1.8108343 -2.8402371 -4.0405493 -2.932739 1.2381372 0.12138003 1.4676476 3.0931082 -2.9297583 -0.29897162 3.9513206 1.2565795 -2.0216017 2.8263497 0.9086986 -6.135543 1.201438 -1.4956253 -3.4259114 -1.270844 -1.1826446 -0.3256748 -1.5940688 -0.87171155 3.2418423 -1.1993266 -3.9393964 -1.7462642 -1.4198034 1.6104819 1.7438478 1.3481412 2.6092098 -0.48235488 1.784936 -0.71265817 0.37988785 -1.4526654 1.7951585 2.3114002 -4.0563827 -1.1523596 -1.0217257 2.3936 -0.92723835 -1.1140878 0.6238696 3.4800136 -0.9788423 0.8272791 1.6992643 -2.0836513 2.0704968 -4.0283394 -2.281244 -2.220699 -0.025550906 0.2516494 1.0230803 -2.119603 1.9341552 -2.4573834 1.2778908 1.1797494 2.5119507 -1.9795718 2.9125493 -0.36890364 1.5727859 -1.4879863 0.3983884 1.0553536 -0.92388654 -2.4530551 5.1753845 3.5985184 5.981655 0.8718211 -2.4517899 0.88119155 2.445472 -1.1788986 -1.5303619 1.1636907 -1.9472305 5.1565166 -3.1845968 0.0075070225 -2.877738 -1.3026433 -0.28422847 -1.0006199 1.5278485 0.26358855 0.50668293 -4.016859 0.4675337 -1.899483 -3.0149364 -4.607061 -0.8111985 4.4222746 0.06477316 0.5316579 -2.850087 -0.59395355 1.1825299 -1.6269218 -1.6638317 -1.0967889 -1.9271235 4.914355 -0.7537152 1.6884091 -0.5313729 0.4696002 3.8030314 -0.3080775 -0.73799807 -4.178718 0.4061247 3.9242702 -3.3709803 2.590706 2.8335757 -0.004635118 0.5640243 2.5339534 -0.097456805 -4.761122 0.12095812 6.0906706 2.7399864 0.0469065 -2.1032324 1.3503934 4.261824 -1.0351754 -0.6520581 -2.1559918 1.9108188 4.4478745 -3.0510573 -3.2956588 0.62289554 -2.4693797 -1.0170628 5.23002 -2.5702863 -8.535899 1.8474693 -1.3900912 0.41935813 2.6350317 0.40730137 -0.57773495 -4.3084598 0.46416214 0.6103324 -2.9807613 -1.0138619 2.6466944 -2.1481872 7.4230356 1.4730024 -3.310811 -2.6282501 -0.2822903 0.5754695 3.3603296 -2.1487348 0.6556891 -1.4850423 3.0732033 -0.07892056 -1.6476958 1.6172781 1.6547809 -1.3083528 -5.480898 -1.5144706 1.339195 -0.23881926 -5.547166 3.8175 -1.6082122 -1.2274688 3.3319685 0.31861153 0.41312355 -1.7325456 -2.0278387 -1.1801889 4.3553524 -1.1374217 -0.62753165 0.7338686 0.14634307 -5.4272175 0.35873437 2.8699076 2.0076177 1.7695988 1.5358868 -2.940572 4.4251785 1.7365043 0.85891867 4.2908783 0.65569025 0.17302641 3.4851139 -0.37454242 -0.6072556 2.4732614 0.16692358 0.05794221 0.8091378 -3.9085455 -1.6698704 -1.1331208 -3.6845374 -0.51666355 3.4566417 -2.056343 1.4814299 -2.3180928 1.5536602 3.6957622 2.600418 -1.1116922 -1.7889748 -0.6758057 -1.7787558 -0.32371128 0.089490965 -2.368089 -0.9698441 -4.4414725 -4.4083157 0.81970465 -0.8423288 -3.4951909 1.1534165 0.13677341 -2.486833 -0.6507007 2.252972 2.3395636 1.6171008 -0.015690073 -1.6013596 -0.13732022 1.6914415 -1.0840524 2.116158 -2.955758 -1.7153448 -3.1963587 -3.8704553 2.5464463 -2.5676165 -1.4661453 0.69547373 1.0287927 -0.3860674 0.030606449 2.39476 -1.4090359 -0.2615473 6.2678204 4.353956 -0.87712574 1.8492925 4.1137085 -0.4481358 -2.0102477 -5.3970723 -4.3562417 -2.6006713 4.641617 1.6157264 -2.6459613 -0.27060696 0.841038 4.1090465 1.5364131 0.419172 -0.05992978 5.2573423 -1.17261 0.2525867 -3.1078997 2.2910943 0.35007712 1.2447383 3.9180303	Ninhydrin is a member of the class of indanones that is indane-1,3-dione bearing two additional hydroxy substituents at position 2. It has a role as a colour indicator and a human metabolite. It is a member of indanones, a beta-diketone, an aromatic ketone and a ketone hydrate.
91855999	-5.1333623 7.5340257 3.8364208 -1.0784258 0.6664355 -24.48188 3.4105036 -1.29059 14.636561 5.858813 -0.2693663 -5.6384478 -11.311356 6.3960824 5.95674 -2.2181466 6.8716507 -11.836786 -29.142382 13.354591 -7.4131002 -21.268976 -14.007051 -6.198354 -10.559843 2.832855 3.9914443 7.7615204 2.2984493 -9.268559 3.2882917 -2.6987457 3.7989326 11.388819 20.382738 1.5627041 -6.206633 12.728291 3.4751456 0.9322666 -12.816805 6.3261633 -1.8321171 1.0998801 -4.4659076 -0.93616205 -0.87212974 8.141765 -1.2617813 26.405792 9.536413 -3.7607033 12.989429 2.1028795 20.379894 0.39574504 -4.6479897 13.24732 -4.005087 -2.4560182 6.646802 -8.699334 2.6651554 6.643341 -8.949762 1.3872167 6.8403115 5.173244 -0.6062206 -9.256445 1.5836357 5.5590634 -15.918648 5.0309978 -0.4641074 -8.136417 -22.51512 12.9518585 -0.13802817 3.5494509 -14.570392 -9.502839 -7.3670883 4.534539 7.576849 -4.285001 10.684147 2.5611851 10.554415 -3.893044 -2.968852 0.44283998 0.13168032 6.6250987 -3.326817 -4.26892 11.849803 3.114368 0.57134557 -5.100363 12.517617 -1.7895625 -17.22983 -1.0462453 11.489662 4.3165174 -3.0736237 0.62558097 1.7572235 7.7756777 -10.49059 6.9279675 3.0092123 -1.9362211 17.762896 -12.256904 -4.0079455 7.937044 12.569398 9.76214 10.611277 3.7994857 -12.642931 -5.252686 9.095725 -24.01379 21.812351 10.655694 -15.801583 11.282048 0.3485615 6.8441453 -17.683504 21.691616 26.1752 4.653021 5.3678374 -4.3910317 21.62216 17.648317 -8.711044 -0.8452543 3.3423474 5.957155 26.917831 -10.653864 -9.483579 20.702356 -16.081308 1.6380756 9.819437 4.8900266 -12.812775 6.424426 0.6512736 5.3769293 22.72818 11.764594 25.155617 -6.6268773 -23.945463 1.5523947 -11.513089 -1.3353035 7.2693305 -3.5855553 33.58266 11.1818495 -15.066868 0.08026598 10.721077 14.841996 10.194667 -1.2078011 -3.8980582 -0.071256384 17.666183 17.514732 -4.7032676 -3.1556833 -12.701946 2.211509 -12.868365 0.8636313 1.2956055 -4.334737 1.8803234 -9.038652 4.105013 -0.87140596 9.46164 6.6308913 4.259363 7.3287344 2.013505 8.090927 2.734287 1.8105037 3.2753494 2.7564523 -0.5032168 -2.668211 6.5540447 16.956703 5.2953887 -1.0582862 -1.4932036 0.7996198 -0.37785155 8.835123 2.8107564 -3.4888737 -8.43873 -4.2764916 -6.0511026 11.355976 -3.1464233 0.00023745745 5.8595867 -6.451584 -1.9094201 0.7162114 -2.4867432 11.827966 -5.5581107 -11.029669 -12.030315 4.579763 4.4703097 6.6166463 -0.4091519 2.8203094 1.958529 1.1205621 -2.847726 2.1918821 12.063016 -1.1803274 -17.23334 -8.223214 -3.4916666 -0.7571888 -1.3175912 -3.8183095 10.302756 2.4838922 2.7574933 -8.792822 -3.6438098 -3.3998547 5.001663 4.666822 -7.2747416 8.3223915 6.8225083 10.501412 0.96533924 -17.43734 -7.24196 4.8721957 -8.380014 -7.2362556 1.8241699 -2.0619273 2.2219212 -3.9420707 8.587731 7.482526 13.269934 -3.0736752 1.0320523 -0.17266876 2.689696 1.9641334 17.748177 16.417902 -2.9174469 -7.9299774 9.493308 8.814862 -1.4288242 -2.6324666 4.213813 1.3272507 11.73848 -11.168977 -6.8717737 -4.6222773 14.990465 4.2665334 7.8000145 -9.090472 22.028755 -3.0892503 4.4806175 -20.073599 -3.7122016 -4.4908504 10.216393 5.300523	Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc-(1->6)-D-GalpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc and an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
52921608	-3.3782043 9.003949 5.365927 -0.33170962 1.1108854 -25.42624 2.8154418 -0.84819645 15.45432 5.366734 -0.9987724 -6.76969 -11.627401 8.014476 6.046392 -2.9716837 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.187942 3.4263465 7.2272925 2.1638873 -7.9391375 2.6807625 -2.0154107 4.408876 11.198294 21.130716 0.6502672 -6.1973653 12.446878 3.5395896 0.4179418 -14.198508 5.0080023 -2.0797164 1.8272607 -4.177796 0.4827569 -0.7798535 8.5398855 -1.5238715 26.271612 9.003043 -3.5822322 12.423177 1.5314546 19.237255 0.38725936 -4.7269244 12.057488 -4.1310983 -2.7228746 5.840465 -9.368538 1.5947088 6.7084217 -7.7930436 -0.015222013 5.437951 5.2346077 -1.6461514 -9.944103 1.6426109 6.0703273 -12.345162 5.5136175 0.579743 -7.847579 -20.646643 14.047774 -1.6183972 2.6088707 -11.281609 -9.70909 -6.7601194 3.4897346 6.482922 -2.6379187 11.8643055 3.390593 9.778667 -4.439964 -1.5154767 -0.74163103 -0.14332536 4.555501 -1.8274856 -5.762697 11.516109 3.9037216 -0.24630652 -4.5976844 11.663539 -0.6802814 -17.413654 -0.7694576 11.684587 4.974271 -1.1210828 2.6074607 2.6469789 5.851186 -9.244237 7.4226685 5.1094303 -2.9750216 18.194342 -12.130791 -5.404693 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.743358 -4.9457946 7.6500726 -24.009033 19.745205 10.325375 -15.596883 10.634181 -0.13913915 6.0221252 -15.0780115 19.750042 26.946947 5.446705 6.905393 -4.0075974 19.731468 16.955717 -9.737084 0.2515691 4.9870863 5.374306 27.888092 -9.403196 -10.18124 20.068682 -15.832391 2.7659144 11.69046 4.7853355 -12.474125 5.085589 -0.02938126 7.554549 22.838284 12.224641 24.607897 -5.8406243 -22.872034 1.5011555 -10.823299 -1.3619893 7.4627156 -3.439642 35.13739 9.552128 -13.006109 0.07958088 10.114423 13.960609 10.627421 -3.1372552 -3.6944225 1.3371643 16.745968 15.7678795 -3.860646 -1.672817 -13.267673 2.6065028 -12.812603 0.25469366 1.8054115 -4.5890107 4.2632256 -10.624173 3.6955714 -1.6607087 9.065587 6.681091 3.1857839 8.018619 1.1015054 9.811494 2.2003355 1.8127186 2.684463 2.523518 0.6437389 -2.0770752 6.7381644 16.179682 6.3759327 -1.4854944 -2.8390384 0.4526981 -0.38497072 9.937105 3.132254 -2.8122108 -9.588507 -4.571886 -6.574162 10.725505 -3.2950535 0.46388048 6.683549 -8.169266 -2.6617262 -1.2771401 -1.2457341 12.15839 -4.9423447 -12.155212 -12.187092 3.4411745 5.717198 5.4120045 0.48984534 2.8246908 3.2684896 2.4516623 -3.3768039 1.5500904 13.874313 -0.7299574 -16.94214 -7.776946 -4.6019373 -2.4676201 -1.4848166 -2.5791008 10.932325 3.0399098 1.7972952 -9.004242 -3.2135122 -2.495034 4.3149943 4.524145 -7.9857345 7.3830314 8.565901 11.090893 0.09942214 -18.462202 -8.657502 4.5258384 -9.023317 -7.8240213 3.2131672 -1.0046694 2.3559644 -5.143487 9.414594 6.3586454 11.924395 -2.280637 0.96544415 1.3836344 1.5661482 1.1663307 18.879858 18.494146 -1.6546212 -8.551451 9.303061 8.265414 0.86419076 -3.8250422 2.7315693 -0.18639527 12.355228 -11.248758 -7.202732 -5.327053 15.041203 4.737291 6.119921 -7.7113976 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.6104383 10.4208355 5.3474236	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp is an amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactopyranose by a beta-(1->6)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide.
54677972	-1.7733082 4.218965 -4.144618 -3.4352403 -0.61960196 -4.0461545 -5.267351 3.0100868 -2.0300252 0.7511479 5.6234593 -4.763856 1.8509983 7.1641397 2.616599 -4.0378127 4.3423176 1.0695426 -8.776238 4.3567142 -3.2444692 -2.92106 -2.4069545 -4.0713673 0.013684899 -2.6466339 -0.049845934 4.1979494 -4.1542697 -5.229007 -1.0943482 -0.7353991 2.500544 5.5700183 -0.02051995 5.7052674 2.3334408 1.5287075 1.0190914 -0.07041649 -0.7138046 1.7638608 1.6833754 -3.8198826 -1.9182855 -2.1050017 8.024222 -5.1418204 -0.56913555 1.8378211 8.245778 0.3398905 4.5090775 5.0636215 -1.6828723 1.2911471 -3.54577 -3.1069012 -4.591362 -1.413021 1.3805844 -1.8670669 -0.80748594 3.3272648 -3.120864 2.7309442 0.5091854 2.334652 -3.0545433 5.936468 2.1892905 1.4856108 -4.4653397 -1.5821857 -3.23829 -1.6313614 -6.179274 6.0352244 9.433233 9.508813 1.285972 -3.16022 1.3365805 5.270663 -1.761774 -1.152644 1.9160756 -1.8793215 10.126352 -3.5642002 -3.8103764 -4.8722115 -1.9280326 2.5445092 -2.232645 3.5045154 3.2040806 -0.012715369 -4.410446 3.1809845 -0.55299366 -6.507493 -7.5009055 -0.88975066 3.858501 0.34196368 0.41015005 -3.8916132 -0.0270838 1.6882005 -4.1249795 -2.0281541 -3.690994 -3.4978945 5.5791345 -2.9962096 1.5892484 0.9030056 1.3772328 6.9888697 1.4398715 -3.0664775 -5.389846 -1.6618451 8.836867 -6.0947113 8.809525 3.1988993 0.5026095 3.7548084 5.1941957 0.32578135 -8.895219 3.6201546 9.525181 1.7746358 -0.18557972 -4.827509 3.0468147 8.228217 -1.8523742 -1.630016 -1.5412171 3.6538484 9.337231 -5.073334 -4.7431493 4.1050067 -6.6871715 -1.3821833 8.214932 -4.9789233 -11.171696 2.886075 -0.9106894 -3.7724679 3.0629056 0.8032075 -1.0406082 -7.487137 -0.62556475 -0.17256486 -8.421635 -0.3657374 4.7863913 -4.646793 10.868425 4.8394666 -3.6778793 -5.784286 -0.46440244 -1.1380093 8.558828 -1.2481834 2.2719574 -2.9488244 5.1423054 3.0972087 -3.3870566 2.9683664 4.808109 0.408983 -4.3868036 -2.1734617 2.285059 -0.053675503 -7.316578 5.870638 -1.4327079 0.30135942 8.0354185 -1.3182483 0.25450972 -2.5425186 -4.8115835 -3.8099148 3.028747 -0.8542353 0.4108353 -0.20066917 1.6472658 -10.623724 0.96307606 3.5993903 -1.2283181 2.8909745 2.1630652 -3.1344705 6.7059336 3.550367 -0.27681527 7.816944 2.7575014 4.1389775 5.373669 3.0879989 -1.5522883 3.8150108 -2.8936677 -0.7325331 1.9269631 -10.125917 -5.449271 -2.871597 -6.6318097 -1.4742097 8.635761 -5.794984 1.6570829 -2.7531745 1.0802115 8.882516 3.0967288 -2.4366028 -0.92218566 1.1519698 -3.5689266 1.3230894 1.9919661 -1.238319 1.0722085 -7.1335897 -6.4350505 -0.32850677 -1.0441911 -3.6103911 5.92847 0.26852882 -5.3774714 0.74676836 2.329613 6.383693 5.4959407 -1.4599404 -5.391243 0.1994676 4.30433 -3.6683393 2.5971344 -6.91799 -0.17299658 -3.1281247 -6.042363 3.054295 -6.3581157 -1.4560655 -0.7859472 3.5927405 2.2548544 5.1461167 3.2109964 -2.8142765 2.331167 11.171544 8.488923 -6.3131466 3.383037 6.0439296 -0.34743252 -1.4675516 -9.606152 -6.01635 -5.1095595 8.052724 5.6627603 -3.673646 2.5109196 0.4630059 4.8971004 -0.3209434 4.5406117 -0.37962443 7.537631 -2.4950666 1.292795 -6.7744265 2.4954524 2.663305 1.0289907 3.332276	Isoxicam is a monocarboxylic acid amide that is piroxicam in which the pyrid-2-yl group is replaced by a 5-methyl-1,2-oxazol-3-yl group. A non-steroidal anti-inflammatory drug, it was withdrawn from the market in the 1980s following its association with cases of Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug and an antirheumatic drug. It is a benzothiazine, a member of isoxazoles and a monocarboxylic acid amide.
45480563	5.9064345 16.329285 3.3504272 -14.353399 9.9129715 -15.14235 -9.1970415 14.881822 -6.862231 8.243776 18.068779 -18.795053 2.4099488 3.090817 0.73121095 -10.808149 -3.0689695 8.278057 -25.88999 3.181283 -14.467377 -12.1051035 -5.2913995 -22.212086 -11.2750845 13.165517 -0.7819695 18.835224 -10.69343 -15.122737 0.32924795 -8.70988 -0.63707113 11.445374 14.266717 14.255906 -7.40465 31.349394 -0.5651466 10.356972 -8.695191 -14.087284 -5.01215 -7.144209 -20.927078 1.3680012 4.871779 1.7334434 -2.6359248 10.289522 20.247904 2.9461524 13.652618 11.204625 13.662377 -15.078483 3.96137 -3.820309 -6.386741 -7.717624 -0.94279814 -18.21111 5.5566974 19.410616 6.687768 4.6008005 2.2940395 -1.2997991 7.5269785 -1.8760929 -0.21687147 -3.8929386 -11.614103 13.270791 -4.225696 1.6977397 -8.924209 13.575087 9.627547 7.4931836 -11.89841 -7.83792 -1.1643677 11.776591 3.3091874 -2.2055943 8.410866 8.77179 25.21723 -10.478488 -0.397747 7.261914 11.451015 -2.446216 -2.526663 0.05572188 10.062151 -4.5777016 8.778573 14.091085 9.341972 8.258415 -11.150286 -1.948182 -18.692493 6.2153234 5.1356487 -4.125036 10.505404 21.160702 -16.235249 6.6247525 -17.139694 -2.8457081 9.774776 1.7889516 -5.389987 6.3485737 12.216934 18.97515 24.905312 3.6675308 -21.094448 -4.8541055 12.703877 -33.213303 23.618855 23.760584 1.2837288 16.27311 19.133444 -13.628255 -13.312208 12.403149 17.70572 1.0456035 8.87439 -0.58757836 29.531311 5.6665993 -9.734687 0.37713236 0.19910687 12.490705 27.325552 -28.204277 -8.098697 27.960283 -20.600142 1.7689381 13.933407 -1.0803133 -21.117897 3.5196335 -11.312165 8.029379 14.798092 21.736032 27.72819 -4.6914015 -18.405336 5.0339804 -19.394758 -13.9538965 18.435177 -4.3515754 18.377333 21.169376 -12.377448 9.266119 12.482143 15.902347 5.156508 -1.4005139 0.13632765 -3.1910124 33.5462 9.444288 -21.292213 -19.4559 4.3573565 1.6084563 -10.606208 -3.46838 14.849553 10.363483 -8.690272 5.3626337 7.561533 11.989954 13.510112 24.29215 -5.038396 -4.6997347 -6.8768616 -0.21095857 1.6251032 10.601657 6.6915765 1.637323 -16.097593 -8.085463 8.892907 10.836631 5.662821 -9.050451 2.9187148 -1.6449612 6.683631 8.206976 -10.29478 3.1847858 7.672814 -9.337296 -0.31827053 2.0862298 -10.779269 3.0720263 16.95288 -5.7738614 -4.776204 2.8438492 -15.083136 5.6421003 -32.050293 -1.3372723 -1.2320753 -4.288809 -4.6869636 6.49989 2.2151434 11.834952 -9.06072 -11.529745 3.451177 3.396722 20.024773 1.3486779 -6.373762 1.998031 1.7272172 -8.028043 2.115144 -5.8164315 8.299315 2.3093717 8.025002 -3.812408 -8.07304 12.875399 9.777543 5.490943 6.847354 -0.17763361 -2.8360164 -4.4968834 11.858196 -18.323547 -10.167042 -14.45723 5.688684 -13.169403 -1.7939646 -4.776246 11.161973 -1.5062186 0.69004977 -8.405644 14.14922 -3.192654 -7.4006977 -2.4429247 10.992076 7.796329 15.332318 16.262379 -2.9516263 -10.758354 12.597703 -6.963559 -9.725505 -8.270402 -8.5788 -0.22944324 18.14832 3.3333123 6.7530403 -4.9145274 10.808705 3.5685782 20.520826 6.359964 13.729066 -5.7176304 12.894322 -15.173426 5.1636906 3.5123193 8.2067375 11.083911	1-hexadecanoyl-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively. It has a role as a fluorescent probe.
5460337	-1.1412269 3.8521833 0.02506861 -1.0288544 -0.15976591 -5.758038 -2.4151807 2.6422026 -2.831901 1.8528105 1.9078896 -2.6579156 1.8308642 2.0667179 1.950093 -2.2288544 1.5228428 1.8482891 -4.9364004 3.3299472 -3.815008 -3.1510324 -0.5731462 -4.8233094 -0.3126699 -0.0082422495 0.7309976 4.5125227 -2.455713 -3.5573323 -3.7322578 -2.828802 2.50062 0.92734575 0.38787246 3.2657175 1.4184469 3.2004857 -0.64784837 4.724375 -1.9369037 1.0548272 1.9394245 -1.4763696 -2.4630592 -0.5483657 3.852251 -0.61731565 -1.8365775 1.2975024 5.0055847 0.7664672 3.2109115 2.9134612 0.20980822 -1.7615293 -1.0190713 -4.520594 -2.9022813 0.002740927 -1.0359751 0.046061903 -0.5065664 0.09375693 -2.5261686 2.8094778 -1.399678 0.20055552 0.31751022 0.7603796 0.64473593 3.7016253 -2.5794334 -0.9953257 -1.5007828 -1.1831789 -3.6721716 1.0798124 2.1923401 5.234709 0.8915533 -2.8906214 0.45165837 0.82422554 -1.042142 -0.6478187 1.6622529 0.033295657 1.6168942 -0.100849785 -0.69913566 -0.6851565 -0.45993942 2.0735588 -0.5948752 1.2642908 0.12608194 -0.81881946 -6.059389 -1.6625007 -1.2887667 -2.118068 -4.2350326 -3.3417344 1.6143172 -1.3873374 1.2823868 -4.2979794 0.9162482 2.3379712 0.41802824 -4.1250744 -4.15504 -0.43785578 4.6106915 -2.4755683 5.285487 0.9696208 1.3674916 4.337492 1.662924 -1.8062661 -4.1712236 -0.7436942 4.030533 -4.2176714 3.4428847 4.178971 1.7391092 2.367097 6.125049 -0.681547 -5.9030786 2.3076906 4.761447 2.3439846 -1.1674778 -4.6484065 3.300637 4.493729 -1.9698431 -0.06368698 -0.6413992 4.776539 7.779788 -5.145165 0.013163358 1.0526285 -3.2574944 2.5325572 4.66374 -1.3044538 -8.756617 -0.7177462 -0.31000385 0.10761511 4.877369 -0.30079138 2.3008702 -4.696213 -3.019547 1.6974273 -1.7881373 -4.428516 2.7569406 -5.1080284 5.6961703 2.5697396 -2.454388 -0.84016347 -2.046013 0.17624244 4.3163037 -0.8551472 2.871043 -2.2589784 2.530786 1.770009 -1.7759181 -3.18641 7.97709 -1.1791846 -2.8918538 -0.662477 3.4544764 -1.4323545 -6.1633015 2.929614 -1.0309474 0.19335999 7.078401 1.0401378 0.6733642 -1.4222504 -5.2654796 0.72269845 3.5442977 0.28036323 -1.4875596 -2.216861 -1.9112039 -7.2646027 2.346385 1.8310391 -0.829487 0.2735414 2.4489613 -0.2909717 5.2037454 3.8248463 -0.60972065 4.923633 1.436888 -0.34630576 5.6190724 -0.31123847 -4.254222 0.18481962 0.33336335 -2.0775363 1.3742981 -1.9735472 -4.0894723 -0.8476774 -7.0107675 0.8225135 2.895895 -1.22336 0.35039282 -1.7244232 0.9221438 4.6729026 0.20027053 -1.4650246 -0.73609626 -0.8095932 0.84430254 -1.2307004 0.47441417 -0.15520638 2.6726618 -3.015077 -2.9429188 -0.85693496 0.49438244 -3.8776417 1.3085455 1.5539426 -2.4458792 2.3650331 2.9219077 4.0371714 0.05497738 -0.22705427 -4.205111 0.5408892 3.5795922 -4.783466 1.4877257 -4.4041204 -0.08703761 -3.6943784 -3.5426412 0.5441469 -4.686143 -0.13250995 -0.27187932 0.85274684 1.0000545 0.35394442 0.49774382 0.6768172 2.2656157 7.71645 6.2927737 -2.9574826 3.0278952 1.5813465 -2.1915448 -1.9883238 -3.5920794 -3.9678316 -3.939635 2.316857 2.0026197 -3.329679 3.3214364 0.31626675 3.1884317 -1.5023915 4.90219 1.3278342 3.9100354 -2.414892 1.1969309 -1.5053467 0.9932792 0.517733 2.9334133 2.838665	3-(indol-3-yl)pyruvate is a indol-3-yl carboxylic acid anion that is the conjugate base of 3-(indol-3-yl)pyruvic acid It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an indol-3-yl carboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3-(indol-3-yl)pyruvic acid.
52924172	6.2496696 11.849237 4.0376225 -12.861905 6.571342 -12.0528755 -5.557349 13.557707 -8.24734 6.71579 11.617131 -15.849852 1.9653881 -6.972732 -4.7843885 -7.808933 -1.9640925 12.047299 -20.336235 -0.17097226 -11.820664 -7.25939 -0.80171853 -25.364662 -6.286867 14.379187 -0.73575044 17.24497 -12.796808 -11.247413 2.1979067 -9.112743 -2.2935529 11.878531 14.545074 10.39201 -10.385684 29.332928 -4.2058177 12.735344 -6.5764384 -15.860763 -2.952627 -7.4706235 -22.203001 -1.2538692 -4.658302 7.56113 -1.2382262 12.933254 15.655254 6.7196293 11.150537 11.311134 11.161995 -15.769105 3.8942165 -4.296664 -1.4319309 -8.08862 -4.828428 -21.176018 4.9620285 26.186882 10.950871 1.7675922 -0.6451154 -3.5087476 9.489163 -1.1809063 -0.9259744 -1.5391965 -12.152288 13.751937 -4.7441444 1.404639 -4.987718 13.377644 2.9614553 4.9179015 -14.2471895 -4.501376 -0.24601316 13.068775 3.8407986 -0.38048142 9.650822 8.921906 26.185825 -12.998079 4.3134604 13.01403 11.251031 -2.0480886 -0.90174913 -2.636823 7.170163 -3.3274205 13.957799 15.686178 13.035795 11.473078 -10.272232 -1.60682 -19.2647 8.541702 6.0312576 0.4714432 7.22088 21.201193 -10.095168 10.029913 -16.91397 -1.9945889 5.0116925 -0.6862701 -3.7493849 5.9955506 12.695897 17.456936 23.686447 7.5246224 -18.667095 -1.5107588 8.21585 -30.684982 17.791025 22.492605 4.491646 15.344227 24.01329 -13.576288 -9.15142 12.1861315 17.131678 -4.208056 10.360264 7.812843 28.521297 1.5289109 -13.502839 1.7645587 -0.9172396 10.03891 24.662838 -31.136444 -10.358244 26.462608 -19.18022 4.549233 9.963953 2.1102262 -13.936301 4.753665 -12.528209 10.111187 15.852107 24.327774 31.637184 -2.830019 -21.653439 3.091797 -15.8838825 -14.954473 15.808966 0.418875 16.250277 19.002697 -11.90851 14.828344 11.503377 18.631624 -1.9043175 0.7181607 -5.701174 -3.6857193 30.573103 10.94728 -24.185726 -26.521757 2.4962056 2.5296433 -9.891273 1.909996 15.84889 10.305275 -2.141769 1.3192595 10.914163 16.807722 6.3188763 27.485273 -4.5060325 -1.6964576 -2.7805467 2.656868 2.4821048 14.332641 8.216383 3.058355 -18.07638 -3.930596 8.945114 9.787151 5.20522 -13.743151 1.4146702 1.7467351 -0.1459977 4.7726517 -9.4978485 -3.1492221 9.835652 -18.225008 -0.97640043 0.24101622 -14.661528 -2.4011304 20.70111 -5.718583 -7.981536 10.460326 -11.506355 10.805313 -37.53653 2.4258409 -11.596401 1.1025622 -12.987057 13.841377 1.10708 6.5828347 -13.206768 -10.498362 1.3454336 3.0327506 26.493746 0.5078882 -9.293242 2.3783634 -0.4943659 -4.9054947 7.581053 -5.7450356 8.742798 4.9175434 5.4555717 -5.635063 -6.163546 14.652916 12.160207 -2.4130683 -2.0628285 1.894582 3.063701 -4.368297 10.723115 -19.522806 -12.9719715 -7.93559 4.007858 -12.026605 0.009424014 -10.21778 15.618401 -2.5729373 0.9792655 -12.804549 14.665381 -7.780322 -11.20088 -5.6992807 6.0553355 1.9486295 5.288408 24.98197 -9.7567625 -14.584696 14.205512 -6.6359696 -7.4587913 -5.8316617 -8.459154 -6.2130823 18.313477 5.6619153 5.2084584 -4.0498505 12.3515835 8.55528 18.03623 3.5610747 13.460716 -1.5511321 9.501331 -16.062517 9.0428095 -0.3613792 8.667397 12.811359	1-pentadecanoyl-2-docosanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as pentadecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 37:0. It derives from a docosanoic acid and a pentadecanoic acid.
25243884	-1.735295 3.05325 -1.7586678 -3.5948172 0.3774609 -8.591688 -6.02433 3.8062506 -0.9492894 1.543951 6.9179626 -8.409212 0.53141576 9.6224785 6.7960677 -1.5217519 5.190359 0.60936654 -11.248729 3.691872 -4.2896585 -7.3251233 -0.047712907 -6.2010036 2.1090248 -0.32763144 -0.9351832 6.7024875 -3.0940614 -3.4779592 -1.4156778 -0.48675597 4.238995 2.7189095 0.7685309 3.83581 0.13013418 2.0188289 0.716203 -1.2821492 -1.150076 0.42534187 -0.2939267 -7.694735 3.541201 -1.7461342 8.115801 -3.7906938 0.82583326 6.720988 6.3318963 -0.18371421 2.894228 4.765689 -2.2785373 2.2389748 -7.21543 -5.777109 -3.2274818 -0.05614384 -2.982107 -2.3226473 -2.3461804 -0.7960385 -1.3752677 -0.17994368 1.9683127 2.829825 -2.5200844 5.2756543 3.4272227 -0.8022348 0.0023781136 0.3406927 -3.1467042 -5.649572 -6.9313374 10.263928 9.031279 7.905491 1.9424776 -5.1678314 -0.14862463 -0.109492116 0.9928114 -0.5670752 0.17938203 -1.8996305 9.293311 -4.3525248 -1.3869611 -6.639624 -1.9884527 -0.908046 1.5192584 0.7136636 1.7478236 0.52134645 -5.720134 0.9572349 -1.7576162 -8.335065 -7.8363147 -2.2954762 6.718864 0.88389134 -0.09323111 -4.538169 2.6746306 -2.5960498 -4.318575 -1.6453838 -1.8383213 -0.36905017 8.243086 -4.6694555 1.301945 -2.8400593 3.074804 8.269027 4.8936124 -0.6290751 -5.429044 -3.0090687 8.344054 -6.0331182 4.4204245 6.4110174 -3.1640165 1.4539052 2.805629 1.1660645 -7.1402745 -0.32192284 10.710898 6.4340053 -1.4850775 -5.5025454 3.3440197 8.239979 -3.3961353 -2.2900014 -2.8562038 5.673066 9.836621 -6.8097568 -1.2704896 0.24561623 -6.093418 0.031209026 9.528734 -3.140688 -14.243511 2.3239725 -3.226442 1.5737267 6.5291343 0.7719315 -1.3180976 -8.202605 -1.8575357 0.20953186 -1.5407622 -3.1618345 9.4568 -3.3631854 10.811326 3.3906512 -2.4278665 -5.1527767 -0.5634092 1.3534259 6.8052588 -3.0598428 1.3920726 -1.9688966 4.22067 1.0295304 -3.1292174 4.170053 4.8840537 -2.4466834 -10.178134 -3.9911475 2.743148 -2.1843574 -5.726804 4.0090675 -1.0866715 1.576994 5.295658 -1.3376018 0.65483105 1.8518034 -8.232586 -2.4268956 5.071347 -2.833782 -2.8577466 -2.2955573 1.1969917 -9.559891 1.9907018 3.7537038 -1.3317941 -0.10066208 -0.81114566 -2.7134066 5.1667786 1.9045274 -1.642061 7.0929766 0.59484637 -0.31546417 4.941464 0.47597933 -0.63445556 3.9978456 -1.63561 -3.753623 1.3785248 -8.775661 -5.7792206 -2.9519253 -5.352343 -0.84835637 8.6995 -3.8437068 2.0865593 -6.3831406 3.234394 9.056461 3.9834228 -2.0274642 -4.4325485 -1.2177949 -3.4705384 1.8112984 2.3985627 -3.3259826 0.86427265 -6.7383385 -6.3908253 0.851065 2.4138403 -3.1298687 3.7860332 0.49410897 -2.6811295 1.6027071 2.1572208 5.9137344 2.7188447 0.13400245 -4.0615487 -1.411388 2.776019 -5.4321175 1.485991 -7.4808116 0.26106158 -6.1063094 -4.837852 5.8357077 -8.24831 -0.30132425 -1.2274281 0.9854691 0.1275528 5.3486285 3.5054479 -1.9464908 -0.06325921 11.471728 10.098489 -1.7106453 4.998279 4.8496847 1.6348504 -0.908306 -8.490336 -7.222721 -4.4992104 7.1757126 5.8203855 -6.116493 2.644971 -0.116534755 8.215392 2.726132 0.6518572 1.6997136 6.7631645 -1.8119411 2.426407 -5.237479 3.577067 -2.122529 2.4921067 4.504348	2'-hydroxygenistein(1-) is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxygenistein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2'-hydroxygenistein.
306131	0.2033757 -0.4230939 -0.77751726 -0.8694808 -2.8764513 -1.3323941 0.4757685 1.241861 -0.881838 1.4261775 2.1179547 -1.7348299 0.7973604 1.1996812 -0.40457174 -1.1983831 3.4261794 -0.32801265 -4.5187907 1.1682867 -2.1047356 -2.5159585 0.2462498 -3.0608993 -2.29217 -1.1376449 1.1367836 3.0965652 -1.9010208 -1.6601809 0.32770032 0.31111014 1.7323678 4.5427613 1.7902923 2.4251258 1.0521733 0.6304612 -0.5294132 2.4322007 -0.683015 1.0681245 -0.44423997 -2.0983033 -1.9306738 0.46424848 1.7656816 -0.23502703 -0.6642491 2.1798737 1.923927 0.6200602 0.983544 0.62346965 1.3516852 3.2539968 0.76406324 -0.58228946 0.077135056 -1.9924579 1.3308756 -2.6672175 2.7515023 4.0970864 -1.8901142 0.041432172 2.6911426 1.3195857 0.12206008 1.0334656 -0.062272668 2.6928017 -3.3801327 1.080616 0.03128039 -0.07352198 -2.160998 -0.03957589 1.2684144 1.8503519 -1.7678713 0.33430713 0.35217518 2.8312533 1.2107264 -2.4429705 0.17333427 0.85204196 2.3238635 -0.05898346 -1.1425896 -1.2266262 0.47282916 2.7125425 -0.04823661 2.5851803 1.4153893 1.625672 0.051607102 0.7271756 1.2650179 0.4456528 1.1270663 -0.63213134 -0.5576116 -0.8328056 -2.5989413 1.61971 0.40422305 2.0976815 -2.0371256 -2.9112988 -3.3725612 -1.8214629 -1.3804158 -0.31251794 0.8250236 1.1401916 0.66403526 2.1393387 -0.66424274 -0.085907914 -0.3370509 -0.78270787 -0.9980498 -1.8699284 3.232127 2.6202204 -0.53712666 2.190906 2.1631129 -0.56078136 -2.237977 0.8951941 1.0123457 -0.22337103 -1.2415935 1.9104563 4.1140537 0.30708066 -2.7334251 -1.4425746 0.5687455 1.7183434 4.4319463 -5.2010307 -2.3235948 2.299971 -2.2143474 0.9854818 0.023025028 -2.0558314 -3.6390562 2.527076 0.2486718 0.7902975 0.53935796 1.4206446 2.0371099 -1.1990509 -0.6890728 0.83445305 -1.508902 -2.037565 -1.4768279 -0.52712154 4.1173267 3.1984398 -1.4044793 -1.3285028 0.9075601 2.9931626 0.5941797 0.25604036 0.40980276 -1.8049572 4.6418943 3.5785897 -2.4527497 -1.3736482 2.9299688 -2.5564563 -1.9652761 0.8006466 1.5893587 0.21696474 -1.291468 0.1871692 1.2059503 0.7025656 1.8751506 1.1581315 1.6567949 -2.174713 1.7568117 1.5690799 0.1794432 -1.3880123 0.7666368 -0.20881695 -1.6110873 -0.21235615 0.800922 0.33978853 -2.1559556 0.5811917 0.039124325 -0.4070551 1.9693449 0.2822223 2.1938236 1.0570604 -0.69588375 1.0723014 1.7009876 1.5113913 -1.7263002 1.1133733 2.3345492 1.3369653 0.49957553 -0.18017916 -1.486916 0.8618993 -4.086461 -0.53537214 -1.2557083 0.9251701 -0.45835757 1.0382615 0.76413137 3.0825682 -1.4768069 -0.4732098 0.37577617 0.51663756 0.7592249 -0.106431395 0.0006941557 -1.7577282 0.6027833 1.8053058 1.223115 -0.6312953 0.21979825 -0.14571068 -0.036677487 -0.51516676 -1.9574847 0.1146653 1.5921079 3.1744924 0.7479392 1.3911176 -1.7986276 0.18855144 0.68968874 -1.8597437 1.1150304 1.1866755 -0.66317916 0.30259722 -1.2820224 -1.5436957 -0.13123138 -0.21273884 2.5432763 0.44816816 2.117593 -0.7554232 -0.09017637 -1.009369 0.8941015 1.8001289 2.337305 -1.9684001 -1.7077113 0.8817946 -0.68234146 -0.7334506 -3.7203925 -0.73811364 -2.4394672 0.51323247 2.2364395 -1.0837967 -0.8219773 -0.042857364 2.257186 1.2158731 4.338415 -0.9731647 3.728971 -2.6413739 -1.5189633 -4.0045376 -0.12921377 2.8004813 1.2252889 0.3048555	Tert-butylglycine is a glycine derivative that is glycine with a tertiary butyl group at position 2. It has a role as a metabolite.
126843487	11.077455 25.605015 1.4053664 -7.339174 2.400245 -30.848602 -6.25915 14.559367 9.978262 20.317041 18.014223 -19.237839 -4.019384 19.797485 6.9947844 -5.570228 18.23632 -4.297091 -42.14711 20.12843 -25.69837 -26.580864 -27.19102 -15.766731 -24.548367 9.400939 6.560023 30.894932 -6.7107563 -18.973957 0.92022544 2.498029 3.1549723 22.415682 29.65569 6.108719 2.2243204 21.216501 -5.7963386 1.7859473 -18.553917 3.2726011 4.6186175 -8.66662 -21.28562 -3.161507 10.5836735 -0.14051652 -3.7422488 15.777816 23.918499 -5.6263704 17.51069 8.565204 21.323935 1.4801934 2.3950396 5.575032 -9.923046 -13.422626 10.678933 -17.431522 8.886464 25.21461 -10.410665 -4.5726686 9.041944 8.536049 6.838384 -1.262494 -4.147586 12.277271 -26.996271 8.884016 4.297069 -2.969455 -22.593695 17.148384 9.64128 10.570305 -10.9539585 -11.673907 -2.5007222 16.215702 3.5923884 -9.984435 17.624676 2.5705366 26.879179 -15.2322235 -0.3256232 -4.2009954 3.9722888 5.501019 -9.983679 4.5795765 14.48194 -1.087646 1.5250466 -1.0893599 11.078787 0.7543144 -20.761986 -1.5985703 7.7328057 1.7710614 -6.914522 -6.3643208 1.1061058 29.131813 -26.51824 -2.9622138 -4.381774 -2.9182034 21.04159 -9.629657 -3.4640515 1.911023 19.017113 19.976114 19.843094 1.4052492 -30.093493 -3.0431378 17.741385 -31.289507 38.309105 18.411362 -10.653826 28.199673 15.7122555 4.3241577 -26.658287 21.711742 36.15936 2.1865556 13.60105 4.215212 33.459988 24.915598 -7.269544 -4.6117916 6.1152506 20.793993 28.08793 -23.62833 -13.997684 31.01137 -28.703793 4.3164825 14.630609 -1.670413 -30.694359 5.44077 -3.4894783 2.7211053 27.4477 24.135143 29.290417 -15.742602 -22.139137 2.0192256 -29.339622 -12.929496 -3.9563832 -13.751555 39.972187 13.976278 -22.171665 -6.559965 5.536732 15.271643 14.25459 -4.3459983 -1.5383881 -9.633137 24.481531 19.059525 -3.6556947 0.02160985 -0.9424894 2.6094174 -13.306097 -1.2524118 19.388062 1.8142731 -1.7649921 -6.3425293 5.8746696 1.2978756 22.310553 17.222956 8.664505 -11.186256 -2.689923 11.278293 8.576198 -2.317268 -0.6319688 2.2487304 -3.1398773 -9.25052 18.588264 23.26659 8.386303 8.779482 5.4912653 -4.824745 14.152141 18.849848 6.7031317 3.2157595 -6.9863086 -1.1687312 1.4139198 16.310532 -3.7132146 5.5338006 11.01826 -2.2044017 0.044383794 -16.867208 -11.098186 9.934684 -15.169126 -18.758295 -10.853977 3.218208 2.056645 2.3432798 2.1486163 11.23727 -3.2048402 -3.7520525 0.044717185 5.322698 22.38929 -2.7640781 -4.0367804 -13.407594 -0.3946144 -1.5740746 -6.93216 -2.278065 7.8312573 -3.1111135 0.014726512 -4.779291 -4.9533534 -8.365047 17.59413 9.440498 1.4901495 3.9010954 -1.9475201 16.269241 9.406334 -24.696594 -5.535028 1.7074382 -9.628778 -8.031916 -8.018973 -0.22102612 1.5226743 -7.6598806 10.826141 0.6866298 13.485109 -7.4902406 -0.93916905 4.498906 9.871485 2.5884256 31.35101 5.6445017 -3.698278 -15.7968025 -3.0904906 -3.5329747 -5.6528034 -10.209811 -6.0419736 1.7412928 13.136175 -19.668026 -12.052393 -9.117108 19.003675 -2.1317918 15.041921 -7.905399 28.67169 -5.5720496 -2.368994 -29.313488 -0.31204444 5.2554784 9.011165 11.4613695	3-oxocholoyl-CoA is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholic acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of a 3-oxocholoyl-CoA(4-).
5375048	-0.7046285 4.135628 -1.0620288 -1.113532 0.71856165 -6.22131 -4.627282 1.6007348 -3.3595142 1.6489048 4.75971 -3.0973787 2.7491486 4.0111027 3.3396907 -1.0672677 2.7435255 1.6691611 -6.385368 4.4327474 -2.6556695 -1.7542821 0.37589285 -5.049627 -1.4195772 -0.922122 1.1232129 6.0415344 -2.6778636 -3.4400442 -2.6865861 -1.0704548 1.7534008 1.4105926 2.4615166 3.6017947 3.0180354 2.6053448 0.16276945 1.7679002 -0.6791693 1.1809644 0.45660675 -2.0156848 -1.171661 -0.40275618 3.7834814 -1.5387852 -0.45397425 0.5917976 3.6600611 0.99360925 1.1593951 1.5490083 -1.6425309 -2.0666006 -2.6537666 -1.8485593 -1.9575444 -0.9092991 -1.2711523 1.0812405 -0.15490407 1.3766248 -2.0895584 2.4952896 -1.9132007 0.46131098 0.6478702 -1.3686514 1.3303852 2.722242 -2.4973629 -0.5879506 -1.6263462 -1.0169613 -4.8466372 3.7655423 3.5438263 6.4707365 1.4961038 -1.2179489 0.60345477 2.0504878 -2.1970353 -0.88804257 -1.0078847 -2.0661895 2.7367568 -1.0289679 -0.7357135 -2.4275389 0.5510622 1.2446644 0.0062775016 0.037274174 -1.1244013 -1.1440996 -6.063847 -0.4030304 -1.1606095 -1.9984369 -3.4086046 -2.055183 1.9279721 0.5093521 1.3587352 -3.290253 0.8784119 0.9243064 0.35475746 -3.948302 -4.192591 -2.895875 4.413226 -3.2432 2.2661576 3.2722225 1.2646388 5.35462 2.3882341 -1.4777932 -2.1323166 -0.721306 5.441543 -4.941706 3.3881512 3.851796 -0.46766 1.7834283 3.8883836 -1.5515903 -5.8884983 1.3212999 4.6859827 2.0737576 -1.3314817 -6.046755 2.215525 5.745673 -1.5232854 0.7499056 0.59877926 3.2708893 6.78542 -5.3407507 -1.8909731 1.2920992 -3.6689923 1.5890658 4.081802 -1.9338541 -8.011947 1.0060724 0.3531205 -0.76512074 1.8360827 -0.39759934 2.76734 -5.489711 -1.4120693 1.9934608 -0.46300262 -3.0167978 3.6339335 -2.7716155 5.0126367 3.3873312 -1.5388254 -1.9442052 -1.835326 1.3189571 2.9676247 -0.5059253 1.6228524 -1.0280204 2.618252 -0.25814542 -2.6452215 -1.0887655 6.3884945 -2.4440188 -3.8966215 -1.3729134 3.3656545 -0.9983062 -5.895498 1.5412765 -2.147875 -0.6886478 6.7270036 0.14336042 0.8075143 -1.2922344 -2.3388724 1.46985 5.336254 -0.9723741 -0.1525143 -1.0364563 1.1063569 -5.5728083 1.8818069 0.7553145 -0.6669378 0.75819355 1.9643794 -2.396739 4.8398204 1.331856 -0.9808914 5.8763914 2.1627898 -0.86114466 5.680836 -0.23443523 -1.5288802 -0.13993365 -0.9966468 -2.1629682 0.79175913 -1.9499246 -4.5082116 -1.391349 -4.60171 1.5712565 1.4562751 -0.82896054 1.9965308 -1.0442269 0.8697415 4.839069 1.7681539 -1.0786948 -2.1026928 -2.0739684 -0.9269716 -0.78376555 -1.2393239 -1.0824015 0.25126457 -3.3611805 -2.2354016 -0.5318959 0.21195512 -1.3118968 0.24387321 0.9268617 -2.5803063 2.714451 2.1244054 4.040817 0.649399 -0.3713925 -3.5474064 -0.91241324 3.8924003 -4.0099635 0.7318036 -3.8820028 -0.08678675 -2.5205977 -4.8346395 0.08146341 -5.030855 0.65853614 2.1962512 0.34836045 0.8222674 0.8423251 0.8831525 -1.2395678 1.0061498 6.2385645 3.9998624 -1.1990254 2.4145594 3.1650436 -0.62080646 -2.0266037 -4.725095 -2.4532492 -2.9711895 3.7800248 1.1115005 -2.2780075 2.9922588 -0.2003173 2.9238088 0.18097264 1.6656066 0.63078964 2.9953868 -1.6962491 0.8892094 -0.8801598 0.51573944 0.626689 2.2836897 2.6668499	(E)-3-(indol-3-yl)acrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid. It is a conjugate acid of an (E)-3-(indol-3-yl)acrylate(1-).
10176675	0.1915979 5.528291 -0.51622653 -3.4760265 2.9318118 -6.378418 -4.750914 4.34707 -2.5798278 2.2437909 4.478736 -3.893021 1.0434692 -0.32518446 -0.14737412 -1.6817888 -0.58063674 0.43786502 -5.394474 2.850072 -4.8114233 -4.2168255 -1.5182875 -5.31206 -0.4022465 0.34568384 0.17568009 3.16512 -2.555793 -4.5278645 -1.6976796 -2.5898438 1.8701259 2.251844 -0.07835478 3.9006205 -0.30782372 4.351233 0.77595335 3.2823193 -2.314295 -0.56417143 0.577993 -0.6687697 -3.0806658 0.18412574 3.6659558 -0.7598008 -3.3522189 1.9412266 4.78884 0.23558217 2.60352 3.1192307 0.1517432 -2.227702 1.4700322 -1.842074 -3.6063974 -0.9587509 0.7389915 0.79003733 2.1288855 -0.24741647 -0.5992476 3.1441145 2.384068 1.6426909 -0.37714016 1.4463044 0.9041823 0.8168667 -1.7035924 1.882765 -2.8922088 -2.3615935 -2.4230995 2.1386569 5.3306694 2.8004136 -1.7112297 -5.1201763 -2.0078096 1.5343475 1.338559 -2.6941347 -0.34781498 1.2965246 4.577739 0.2830568 -0.9916727 -1.1023198 -1.293908 3.199946 -0.712219 0.9532686 2.3596802 -2.556016 -3.49443 1.387666 -1.3108976 1.0063431 -2.6393886 -1.6870542 -0.60883427 -0.88795286 0.17263523 -4.499552 2.5661395 2.5868142 -6.091112 -2.302589 -3.0164428 -0.119809195 1.984659 -2.3619044 -0.17109609 0.7669183 0.07861345 4.2096004 2.4293904 -1.3431487 -4.265473 -3.6792595 5.152996 -3.3385322 4.76971 5.36672 -0.13043737 1.8700007 2.7714264 -2.2636266 -3.5431187 3.594273 1.7796309 1.3238317 -1.3138851 -4.7040496 5.2507396 2.2380335 1.7458359 -0.6340144 0.61797255 3.7993555 7.326669 -4.7216783 -1.7792299 6.369141 -4.4896684 0.8468238 5.363138 -2.366655 -4.1975803 -0.5394715 -0.5820534 0.23471391 4.2928553 1.3749146 2.2222035 -2.5281663 -3.9646976 -0.46008313 -4.99826 -1.6381207 3.1923091 -3.2219872 6.7586284 3.8286471 -4.791731 -3.075306 1.4776143 0.6553421 3.527317 -2.6387887 3.6292918 -2.6952 7.402788 2.3434367 -5.8359814 -1.4566878 4.625432 -0.656325 -4.1590195 -0.39318207 2.8141565 2.8071966 -4.275768 1.7055882 -0.73018104 0.8003784 6.3641872 1.9897319 -0.9245576 -2.7061849 -6.2787676 -0.62133765 1.8487537 1.7073944 -0.12841599 -1.4295641 -3.5116162 -6.623102 2.8083627 2.8699791 0.23646206 -0.23515008 1.1670426 -0.18992434 3.099764 3.4903045 -2.0806804 4.4497914 0.37983596 1.466477 2.6637347 -0.15357512 -3.3767388 -0.66801906 -0.26961672 -0.9795104 1.8740568 -1.9740586 -4.928467 -0.83255666 -4.447029 0.17375767 5.6054683 -2.425638 -0.19954394 -2.2984507 -0.73325896 5.5627775 -0.872505 -1.6935998 -0.15543997 1.972903 -0.91905653 1.3201828 1.6311569 0.09263989 1.8709913 -2.3396807 -1.7783835 0.6065882 1.4041665 -2.183523 4.0187263 -0.08026383 -3.3246815 3.4866989 2.0345218 4.7238145 3.7074149 -1.5922798 -4.5794725 -2.0955372 4.5242095 -4.4779634 0.553549 -5.400472 1.2961483 -3.2784288 -0.94910616 1.9975698 -1.599622 -1.4072509 -0.015076831 2.2300017 3.0385048 1.3305589 0.3968271 1.5624206 4.1085954 4.887279 7.2023764 -1.8986917 2.789583 1.2464917 1.6415181 0.60739017 -5.657932 -4.3268046 -2.003228 2.2159178 4.414131 -2.008505 2.1504743 -0.5812028 2.6249714 -0.99176294 6.0435762 0.76507765 4.2848463 -2.358369 3.4012432 -2.8508105 1.0935348 0.32748246 1.6890895 3.0383174	N-(p-nitrophenyl)-beta-alaninamide is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the amino group of 4-nitroaniline. It is a beta-alanine derivative, a monocarboxylic acid amide and a C-nitro compound. It derives from a 4-nitroaniline.
23421197	1.6492398 5.98254 2.8181052 0.07898733 0.5377086 -11.34002 1.0665672 1.9870872 6.341937 2.9340975 1.6882195 -3.6545713 -4.553314 4.107818 1.8067629 -2.3010361 1.8978307 -2.93205 -12.089568 5.408076 -4.691329 -8.388707 -6.7188005 -2.5549982 -6.4077044 2.0890594 0.5006812 2.906209 -0.28638554 -3.648593 -0.54682934 -0.7022143 1.8549476 4.4173856 9.129431 0.7510494 -1.1366634 5.1418796 0.48124033 0.08504688 -7.119402 1.7909155 -1.2573965 -0.72696745 -2.8099704 2.0425172 1.6755552 1.5085051 -1.750074 6.7695785 6.096754 -1.9919038 5.489569 1.197907 8.341234 -0.74929684 -1.9278679 2.5579684 -3.6994972 -1.6158895 3.4857202 -4.1340837 0.8236179 3.3185437 -1.4375678 0.4673779 2.2251024 1.9848827 0.34159002 -4.352413 0.9612694 2.9463332 -5.204544 2.1068354 0.65129995 -2.0978699 -8.340606 4.8962755 -0.29049325 0.56372553 -2.8417637 -5.2372255 -2.8101912 -0.38845938 0.57732224 -0.4655752 6.62305 2.428329 3.7555676 -1.0860778 -1.0210366 -0.51482207 0.5143282 0.17130886 -2.0506568 -0.7094322 7.226251 0.8624514 1.3787161 -1.5426246 5.1526346 1.0963377 -6.936598 -0.6621461 2.5056832 0.39545792 0.6372003 0.34288776 2.9717774 2.6837652 -4.9281216 1.4786495 1.9197301 -0.658929 8.320172 -2.8327086 -2.0028987 -0.2006411 5.8939943 3.121939 6.6244726 0.11359231 -9.2255 -1.5344517 2.6286492 -9.192002 8.031635 5.3627415 -4.5736423 5.0033135 0.70004135 2.2885044 -5.739456 6.729323 11.078179 2.1897943 5.7347455 -1.559314 7.613521 6.0572677 -1.8611435 0.15824878 1.2102977 2.5112455 10.900669 -3.5164006 -2.7387085 8.866974 -5.792201 1.3818175 5.752034 2.1984327 -6.6768355 -0.5051554 0.26604554 3.8098273 8.868005 5.5343704 8.619434 -2.1803246 -7.604524 2.120967 -5.2318964 -1.0005417 2.7524116 -3.0341935 13.047254 2.9184148 -6.538268 -0.28254315 4.9315214 6.5004563 4.5025673 -1.9106381 -1.562192 0.17513168 6.892982 5.3301005 2.425936 0.12547992 -5.198152 1.5367671 -5.2054677 -1.3800756 0.17978966 -2.270334 2.837508 -4.1916695 1.5833151 -0.87410724 3.1577103 4.622528 1.4882419 2.804534 -1.3824633 3.4900858 1.6600447 0.21188672 -1.7512863 0.09752198 -2.405741 -1.6512988 3.8724284 6.6792502 3.3722851 1.0859488 -0.7817593 0.77924097 2.2971435 5.5286527 1.1836181 -1.0194918 -4.14296 -0.8684653 -3.4398878 2.8190992 -0.49818125 1.5216789 4.9226136 -2.4635289 -2.2047372 -2.5107105 -0.8738129 4.80213 -1.9247177 -6.580318 -3.6848166 -0.13425179 1.7913636 0.18039954 0.11819552 2.632686 1.2951598 1.9349144 -1.3974797 -0.5443392 6.7907915 -1.7834988 -4.4488964 -2.761202 -1.2174774 -1.2594242 -1.3121724 -1.2607112 6.082584 1.1283292 0.2934866 -2.2025855 0.24561298 -1.3094803 1.8228574 1.3337091 -2.3991652 2.2722611 3.1507206 5.027204 -0.62914073 -7.699863 -3.294273 1.4342307 -2.7883165 -1.6979444 1.8331087 -0.21261448 1.9009917 -2.0533512 2.7537866 1.0150206 3.66394 -0.63143206 0.6399808 2.1103442 2.5055227 -1.8892854 8.051616 7.5783095 0.71552765 -6.049035 2.758942 3.4999819 2.7828493 -3.6783211 -1.7298962 -0.8273955 4.5023427 -5.301002 -1.6352139 -3.521173 4.5471387 1.4775954 2.9324234 -1.9930553 7.365278 -1.27042 2.2005038 -5.6329503 -2.448256 -0.056313902 4.022423 3.2137706	D-galactopyranose 6-phosphate(2-) is a D-glucopyranose 6-phosphate(2-) resulting from deprotonation of the phosphate OH groups of D-galactopyranose 6-phosphate; major species at pH 7.3. It is a conjugate base of a D-galactopyranose 6-phosphate.
53792010	-1.7222214 5.600724 -1.4890429 0.97680837 0.036393404 -9.077249 -1.7654089 2.8689253 4.3493223 1.1697283 1.9515891 -4.760805 -2.407637 8.947203 0.44390786 -1.4135175 3.4887795 -0.675521 -12.347547 5.340171 -3.7225096 -5.4154897 -5.3933706 -2.4477577 -4.2340255 -0.18205118 0.18197499 4.365007 -0.28915626 -4.7004676 -0.19810285 -1.1278781 2.8574347 3.8773174 8.2987585 2.1971323 1.3799453 2.4398763 -0.08220275 -1.085054 -1.9144125 1.6197431 0.44425547 -0.7820675 -3.7894692 -0.11763514 1.1321495 1.782887 -0.21067715 4.429378 5.7347617 -0.96758074 2.6249616 1.595211 2.9736943 -1.302132 -3.038505 -1.745162 -2.309815 -0.28823668 0.12674531 -0.65032816 1.2159063 2.245552 -4.0913033 1.7356238 0.97447914 4.0853305 1.385972 -3.8898025 2.280126 2.5659628 -3.2588284 1.4638549 -1.2053934 -1.8976172 -6.4614615 6.2419386 1.9318072 3.641236 -2.934858 -5.849849 1.5114952 3.2993054 -0.3151869 -1.8791417 3.5867603 1.2468783 3.5237887 -4.2481017 -0.68341506 -1.7000701 1.4730867 1.7043719 -2.1902943 -0.7631944 1.5948455 -0.38693127 -1.5029116 -1.8427685 0.29497486 -0.19407994 -7.2774806 -1.0353622 5.499039 0.750349 1.5203083 -0.5846709 -0.018758655 3.7736464 -4.1092715 -1.9376707 -0.98402846 -1.8944035 6.2446356 -3.0809665 0.36936492 1.4049628 5.3133926 4.783549 4.6427093 -0.7135343 -6.73233 -3.0514297 4.6126337 -7.554898 9.186613 4.181843 -2.3367257 5.1245065 2.2214162 1.49313 -6.632167 5.7758455 11.2374735 1.3981354 3.4824913 -0.75113356 6.10796 8.094882 1.1205869 -1.6364235 3.6048408 3.8500533 10.203356 -1.1011995 -2.9197354 7.609353 -5.2224617 -0.8318193 5.334117 0.5047404 -9.27233 -0.20088384 0.043033928 0.98745894 7.6282244 2.3429983 5.821659 -4.5186744 -5.4108057 1.3685892 -6.128515 -2.3756225 2.3480387 -4.0488515 12.445341 3.5806236 -4.8337955 -2.561302 1.4142673 2.3238792 4.758835 -2.9452295 0.8962318 -0.92284477 4.7631283 1.7298827 0.78688294 3.1720564 -1.8600144 -0.43249345 -4.71483 -0.92700607 3.0481062 -4.0297246 -1.4879271 -2.8237636 0.9016874 -3.3224304 6.5465584 0.88978434 2.189774 0.21052009 -1.653342 4.111838 2.5137784 -1.629349 -0.8465938 0.1388497 0.06867188 -3.363503 2.163824 4.6748457 3.5972085 2.5818548 1.4917269 -3.2314095 3.3847747 2.5274575 2.494517 1.5129008 -0.8525394 1.0448067 0.73039204 2.2348704 0.9840697 1.3362582 -0.25525922 -3.606621 -1.0332336 -5.9508286 -2.945154 0.7682437 -3.0488377 -3.6755142 -3.2206352 -2.1495147 0.7672135 -2.269392 0.5601523 2.0870762 1.634294 2.462831 -3.1017904 -1.7984633 3.736253 -0.01910086 -3.2289104 -3.1036642 -0.16398817 -5.1040096 -4.5729556 -0.66864014 2.4290915 -0.23307726 1.4818574 -1.648338 -2.4374514 -0.67599297 4.994381 3.24794 0.022960812 2.751202 1.2797723 3.730706 1.1771494 -6.765938 -2.8731284 0.67229414 -2.7171237 -1.9089854 -2.5288897 0.8700975 -2.946934 -1.3090006 2.6291285 1.1815765 2.074288 0.42033038 0.99571383 -0.2791577 0.22539559 1.3818853 6.0244927 4.350513 2.3896313 -0.7627704 0.81512874 0.9244981 -2.8794954 -3.1722124 -1.9905279 1.5797216 3.6681654 -3.7461188 -3.425654 -3.1058319 4.939541 2.319382 -0.42680115 -1.9617267 9.32107 -2.019523 0.25963712 -4.0907745 -0.5955687 -2.41408 1.4353286 1.9276812	Uridine-5'-aldehyde is a pyrimidine nucleoside that is uridine in which the 5'-hydroxy group has been oxidised to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a pyrimidine nucleoside and an aldehyde.
4543	0.1935615 6.7701807 -2.091608 -2.3674614 0.7352978 -4.1196976 -7.355424 2.4183166 -5.282422 2.764839 4.713239 -2.911778 2.6940758 5.968467 3.6746578 -1.9098085 2.8721912 2.4394977 -5.7479534 4.0721045 -4.7843347 -0.43247765 -1.8570509 -6.531693 -0.12598084 0.9813087 -0.8622128 7.7933607 -1.6578325 -5.0291963 -0.987676 -0.9384059 1.676313 2.967288 1.6139569 4.5433292 2.2996526 3.4194248 -1.094471 -0.14581531 -2.7620082 0.038161628 3.5674875 -3.6550682 -1.7002084 -3.223817 6.4194756 -3.8066912 -1.2111765 1.7445568 5.140842 -0.015894137 3.1363642 2.1208794 -2.5569437 -0.98483264 -1.8420335 -3.122539 -3.117174 -0.43836075 -1.2711865 0.6444149 -0.9169832 2.5370934 0.37753764 2.1529841 -1.7278569 -0.21544498 -2.2395172 1.6821384 0.45815292 4.003703 -1.079525 -0.27812696 0.546468 -1.7609379 -3.7756004 6.4669747 7.1305556 6.8251762 1.3057693 -1.8314219 0.74892044 3.022219 -1.4124478 -2.782834 1.5527871 -4.7881107 9.887743 -3.353554 0.25001568 -4.9158278 -0.9617149 0.77464664 0.5778762 1.8354654 -2.4442122 -0.74299955 -4.7732635 0.7335932 -2.1922925 -4.5178227 -4.6901064 -2.0450952 3.2056866 1.7860929 -1.1254785 -4.421796 1.200263 2.6474483 -2.4858248 -4.383181 -4.291484 -2.7382348 5.208489 -3.760391 1.9268953 1.7493627 0.5611099 6.4283843 2.469716 0.48760232 -2.8714244 0.1361119 9.068232 -8.091422 4.822146 5.0094047 0.3513336 4.0281672 6.3141837 -0.6001692 -7.5867243 1.2556605 5.7102127 2.6989186 -2.5350056 -4.0323153 1.624017 5.081525 -3.6332164 0.20171888 0.82282066 4.6056266 5.720472 -6.430111 -3.0062728 1.5040379 -6.150836 2.3828316 6.399436 -6.6667924 -10.2895 3.2924607 -1.5693157 -2.3703074 2.8622327 -0.3589762 1.681449 -7.3199244 -1.6910098 -0.19711283 -5.397457 -3.392134 3.9302602 -1.6318338 6.171284 4.2165713 -1.9010972 -2.1450095 -2.0249493 -1.4834282 3.7843933 -0.428847 2.2487926 -3.1067536 2.570927 0.68612117 -6.486036 -0.006324917 7.2916765 -0.06387159 -4.715008 -1.1698196 4.4054413 0.7227801 -6.138586 2.7432127 -2.8660936 0.81574607 5.402723 -0.23355985 -0.061606243 -2.6570206 -4.791938 -2.2325652 4.6784616 -0.08999238 0.15499872 0.49691206 3.6602035 -8.375263 3.5491643 2.4274242 1.7793443 1.0901145 0.51340795 -2.9036317 4.217342 1.3959504 -1.5297203 7.2989755 2.795552 -0.26582748 5.58365 0.5114676 -1.2873764 1.3387419 -0.6169287 -2.5682058 3.768046 -6.178748 -4.77757 -2.3110907 -7.326755 -0.19970459 5.5148115 -2.122365 1.490724 -2.5218096 2.0358808 6.001979 3.2745056 -2.4542367 -0.692302 0.060005285 -1.7789643 0.5959871 0.88718784 -1.8196727 -1.4961023 -6.2433906 -3.689484 -0.080218896 -1.8343736 -2.2936645 3.7493083 -0.03591477 -4.08185 2.948635 2.1792526 5.9479136 5.599509 -1.596996 -3.1918776 -2.0270848 5.5635185 -4.2779946 -0.2950748 -6.2047 -1.2267199 -2.1495526 -6.071354 1.3040291 -7.0842695 -2.4125404 -0.33658013 0.6417144 2.5469081 3.7766538 0.7029673 -1.4722376 1.3010706 8.441196 7.919409 -3.9784434 2.7572584 3.4946089 -0.7298473 -3.1010478 -8.891633 -6.8884106 -5.346425 5.965558 4.2449846 -2.9447975 2.6543946 -0.6036123 5.7714124 1.1857184 1.4733264 1.8699757 5.6331463 -1.5348856 2.2454493 -4.5398035 2.4325473 0.8575349 0.5514588 4.982768	Nortriptyline is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It is an active metabolite of amitriptyline. It has a role as a drug metabolite, an antidepressant, an adrenergic uptake inhibitor, an analgesic, an antineoplastic agent and an apoptosis inducer. It is an organic tricyclic compound and a secondary amine. It derives from an amitriptyline. It derives from a hydride of a dibenzo[a,d][7]annulene.
439943	-0.6142342 1.926689 -1.2029136 -2.9714403 -2.3513741 -4.4178557 0.88047886 1.2231554 -1.4300588 -0.46881992 2.0613797 -4.0814767 0.8477199 -0.1397518 -0.7356165 -0.9265584 -0.78324425 -0.9676944 -3.8158302 2.6305995 -3.6927934 -2.5302598 -0.8877279 -3.5479589 -2.1207886 -0.36943838 1.3986015 2.4224498 -1.418662 -3.1436162 0.57355654 -1.6533443 0.20326403 4.5078835 2.4359894 3.405835 0.12942745 1.7540716 -0.1371005 3.790826 -1.6510983 0.57061505 -0.97156715 -1.3051511 -3.950405 -0.7644447 1.2813783 0.40376812 -0.54102737 3.112725 3.039099 1.0456698 -0.38850325 1.9821175 2.4093564 0.51693964 1.3484526 1.3023462 -0.35235697 -1.2011884 -0.4938902 -2.9549837 2.943541 4.3678117 -3.5365725 2.2454824 3.1078196 1.8888181 0.6596098 0.16613412 0.7366518 3.366451 -3.6249988 -0.790295 -2.0499666 -1.1970206 -3.1700292 0.5717949 0.12610567 3.8080585 -3.1296725 -1.1857479 -1.3752717 3.2369606 1.327535 -3.9810255 -2.0524802 1.9649525 3.2660747 0.31352538 -1.3219589 -0.74960935 -0.8948249 3.0533211 -0.41857198 2.3182838 0.055204853 -0.07485169 -2.4410439 0.2218113 0.8622581 -0.4240662 -2.1396623 -1.5296824 -0.63044727 -1.4104149 -3.1992435 -0.11461492 -1.9100715 1.3741958 -1.3493851 -3.3147788 -2.530775 0.072769396 -0.47144225 -1.3496985 1.4125745 3.3566437 0.44633645 2.915327 0.42758662 0.8811038 -1.1696286 -0.591084 0.6298901 -2.308903 5.13124 4.220891 -1.5928442 -0.12122671 3.7615674 0.9280045 -4.118652 2.3148928 2.8451757 -0.15428714 -1.4306027 0.33594573 6.4336834 -0.21363395 -1.3385696 -0.6958983 -0.42564532 1.8441575 4.082751 -5.297372 -1.9177219 1.8953547 -1.5620034 0.2937623 -0.024083614 -1.5666733 -3.541834 2.0394337 1.0890545 -0.43834388 2.8801947 1.3709024 2.3348842 -1.4059533 -3.5310898 0.070937864 -0.8885645 -2.641627 -0.70840067 -2.9275258 5.5605655 2.5000036 -2.2158346 -0.47123772 -0.8962 2.4363148 1.2485597 1.4789855 -1.2054662 -1.9080789 5.025534 4.497568 -4.8119783 -4.7790394 2.8859873 -1.8338718 -3.0371876 2.36385 2.8744078 1.7091513 -1.8295339 0.9332659 1.2289493 2.6315875 3.7370813 2.6588738 1.7521741 -2.671565 -0.17144889 -0.96624875 2.095019 1.0430635 0.8720867 -0.8439921 -2.2833853 0.2017189 0.94420415 3.2466779 -1.468508 -0.39693612 2.8234627 0.62248445 2.1234105 1.6464012 0.9356611 -1.0284176 -0.65985143 0.060035154 1.8021326 1.1011913 -2.893001 -0.4836607 2.5258625 0.21717931 -0.68954086 0.96627545 -2.9049718 1.9259382 -4.231584 0.18531272 -1.9696758 2.9265244 -2.7080798 2.4404716 1.2410659 2.4086046 -3.693079 -1.0269195 1.8233759 0.51923525 1.3998188 0.20623612 -1.7697515 -0.076956324 -0.27685443 1.387526 -0.17613876 0.15409946 0.73508763 -2.0706615 -0.70953405 -1.1808186 -2.8425195 -0.3872447 3.5690517 1.6210335 -0.6491078 1.5931267 -1.6364247 -0.39470536 2.1941864 -0.835814 1.186789 1.3752928 0.49716818 -1.8408283 -0.8868532 0.05177172 -0.3407022 1.0951257 2.3176544 0.5837038 1.896013 -1.8734982 -0.18634963 -1.0785949 1.0718601 2.1561239 3.1596446 -0.60288817 -0.117293864 0.0122653395 -1.5489717 -1.1193446 -3.3469386 0.5081608 0.6599971 2.0867677 3.1535501 -0.36769766 0.07718926 0.040910587 1.7247705 -0.3947218 4.8114414 -2.2053914 3.3085163 -3.624494 -2.4635344 -3.8388097 -2.1188788 -0.79422027 2.4935412 1.2967566	2,2'-iminodipropanoic acid is an amino dicarboxylic acid that is 2,2'-iminodiacetic acid substituted by methyl groups at positions 2 and 2'. It is an amino dicarboxylic acid and an amino acid opine. It derives from a propionic acid. It is a conjugate acid of a 2,2'-iminodipropanoate and a 2,2'-iminodipropanoate(1-).
21158466	5.35714 7.6214004 2.0982456 -6.5871005 -1.9809873 -7.7409005 -5.258019 2.5989451 -9.155217 7.325684 12.172039 -7.296579 4.5231485 2.6942103 1.5784522 -5.1602764 4.3479877 5.1486597 -11.748123 3.5684752 -3.7474244 -3.5247502 -1.4158387 -10.069372 -5.3055887 6.246721 4.2394333 12.938071 -5.7532296 -6.6955323 -2.2470894 -5.9987946 -3.5719252 5.463154 12.759243 7.3683934 -0.4725888 8.522377 -0.31902695 6.7335844 1.0627831 -8.803502 -0.5509685 -0.9578636 -8.385265 3.2405598 -0.8931651 0.98866236 -3.102827 2.5732841 8.016765 5.284798 6.2855983 6.181303 2.4307714 -4.745556 -1.0537436 0.28507116 1.0971037 -4.369435 0.69637555 -8.902602 -1.4191483 10.659533 3.2860093 0.13616928 2.1403782 -0.26211077 5.7207613 -9.963849 5.6913834 -1.0006682 -6.173248 1.7233746 -2.3283725 2.413688 -5.309885 7.777402 2.670734 3.7322626 -4.504329 -1.0322466 1.5603286 10.204359 2.0684311 -1.4993949 -2.4723668 0.784559 9.132576 -6.072047 2.6929643 3.9090877 7.030517 -2.2874758 -2.4864922 0.3336931 -0.56750876 0.19174547 1.2886492 3.3014722 4.499855 1.2665077 -5.800796 -2.3965237 -7.520645 6.366905 -1.725966 0.2475008 4.701708 7.998514 -6.324231 0.6023332 -11.362238 -4.389495 -0.75147146 1.9072101 -6.366704 5.824308 6.3896937 9.363012 14.612574 0.011121509 2.3313646 0.8539249 7.7667613 -18.236557 8.9363 12.232638 -4.5131874 8.618254 9.838462 -7.0711765 -4.3041463 2.4628317 7.4785476 -5.1152763 2.7615252 0.6954371 12.496588 3.3147645 -3.621597 0.6739967 4.098492 5.835001 9.224983 -14.300638 -3.9111538 8.597939 -6.066651 -0.87297773 -1.0657161 -1.3446996 -9.4935465 2.005756 -1.3733151 1.1137903 0.17909545 8.983336 13.750202 -1.7509047 -11.318239 6.891404 -0.7588204 -6.0349507 8.454162 -0.2660094 3.0514197 10.089291 -4.011347 5.724423 0.16508222 9.032643 -1.9498441 3.7401006 -1.615591 2.441732 13.084091 3.9036808 -6.631285 -6.8522706 2.8462365 2.5371974 -6.6030293 -0.39964646 6.705335 3.186235 -5.492141 -1.2677242 4.466617 7.4963603 3.7916229 12.205475 1.1776166 -2.8795407 1.5841955 6.4052687 6.963848 4.1126246 6.356781 1.450357 -1.0418342 1.8201567 2.7371776 0.74945724 4.140026 -4.9875736 1.1173387 -4.75059 3.6985111 -2.0728993 -3.628759 2.160151 5.878239 -9.365242 3.9270492 -4.090663 -0.40225914 -7.1202993 6.099155 -3.535993 -2.9973242 8.762162 -5.2424154 4.295415 -15.667882 3.6600537 -7.415915 -0.3341371 -4.8826013 5.6793804 4.864805 2.2465572 -0.9635301 -5.410217 3.8219981 -1.2508364 9.527573 -4.3451824 -7.47758 -6.878327 -2.0452917 -1.5045004 1.2567718 -3.8359778 0.6351239 5.064765 -2.1852188 -0.051057015 -4.294644 9.704655 8.746433 2.2989755 -1.2207065 2.2284784 3.583368 -4.879032 9.71595 -1.9410251 -8.567359 -5.1177664 5.3682075 -6.0302277 -2.612897 -3.662146 3.3212335 3.3629048 7.611895 -3.5146837 8.664784 -3.0259 -5.641126 -1.886129 1.9196966 3.4634337 -0.5639963 11.65597 0.42871884 2.176152 6.035947 -5.154523 -7.6303415 5.6641574 -4.850335 0.9847295 8.332722 6.787951 1.2145975 -3.7804878 7.531276 6.1596036 6.8088083 3.0773754 5.125208 -1.4638186 2.4621038 -2.2679858 1.5311477 1.9499786 3.6528337 2.40649	5(S)-HPETE(1-) is conjugate base of 5(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 5(S)-HPETE.
6366484	1.213905 2.287998 0.45770308 -3.155445 1.9979193 -5.228615 -1.9828944 2.9546587 -2.7272797 2.9560874 5.244804 -7.024597 -0.32841602 0.2970131 0.8293718 -4.0126357 -1.5286672 0.49814838 -7.5026636 1.554449 -5.8668857 -3.010371 -0.22749615 -6.6592956 -1.3336277 1.6975412 -0.22543308 5.0336366 -5.363773 -3.4984422 -0.6002296 -2.4242625 -2.2118607 5.4679055 3.8998203 4.3701005 -3.6610947 7.7285566 -1.8272258 2.043182 -1.4661365 -3.7109456 0.83788943 -0.69323343 -6.1605864 -0.12902091 0.53823924 0.9713416 -0.32375848 6.487388 3.2263162 2.989201 4.417081 4.2713647 1.522255 -1.849068 -0.26402786 -0.08364828 -0.85725343 -3.0756466 -0.30876094 -6.48886 1.826785 6.9623017 0.7273715 1.5951681 1.029034 -2.1402617 2.744461 -0.038261652 0.5822964 -2.4070327 -2.5282848 2.2999437 -1.846362 -1.1038213 -2.7194486 6.4899974 2.0295224 3.0886524 -2.4034972 -0.98561275 -0.23240264 5.4156475 0.90176266 -1.420247 0.96284926 2.4122334 8.498574 -2.5659337 1.665764 2.4002328 0.28358233 -0.5379813 0.86406857 1.010954 3.2183845 -1.2602569 2.8297796 4.3357153 0.17605908 3.6096964 -4.2848783 0.8025152 -4.000602 3.292962 -0.72105896 -0.2791298 0.6717918 5.1411347 -6.665839 1.5025711 -3.35643 -2.0748715 1.2301475 0.20073256 -0.5291553 3.982513 2.9863842 7.150094 7.588576 2.6030366 -4.956148 -2.7499754 3.0928695 -7.2136855 6.2810535 5.1575856 -0.036371827 3.682332 6.96756 -3.5506387 -2.8100588 4.776143 3.7288575 -1.0138772 3.8030264 1.0853478 7.7199187 0.48152256 -5.305638 0.25232255 -0.37471402 1.6768014 8.424389 -7.138428 -3.4975686 6.1967807 -3.2254798 1.1599057 2.217909 -1.5302439 -1.9260075 0.7707479 -1.6568763 1.544303 4.0520372 4.886064 8.138998 0.32905048 -5.7567925 0.8713808 -4.9839664 -2.6711226 3.9340591 -0.56380737 5.211135 3.9678645 -4.8309 2.6620162 4.884242 7.348756 0.1318608 0.8612666 -2.5105271 0.37673402 9.45186 5.7414155 -6.236132 -8.276782 -0.005062923 4.1281166 -3.0723834 1.7188536 5.0305786 4.0534434 0.15965846 0.7459757 3.6098366 4.7939105 1.9036998 8.502717 -0.42257822 1.1278106 0.033578694 -1.269723 2.3434496 3.836586 1.442017 0.27016103 -3.9017727 -3.0781176 3.767221 4.4863524 1.7286055 -1.3228011 -0.36648598 0.29240698 0.61819607 3.196901 -4.184396 -1.2243637 0.98705673 -4.150999 0.3813256 0.7464971 -2.4285738 -2.146159 2.9385054 -2.746932 -4.053428 2.449223 -4.660594 3.3636718 -9.037767 -0.79327327 -3.3643458 2.1158345 -2.0534823 4.1719227 0.6440999 3.1906033 -1.9036511 -2.365525 1.160029 0.16230188 7.483183 0.17169742 -5.073386 -0.7998093 -0.83009887 -1.3892223 2.5750225 -0.83131564 1.536567 2.0084002 3.474882 -3.2423093 -3.2866676 2.175859 2.1836576 1.0286772 0.33057135 1.1599708 -0.29562324 -1.9922396 3.0909004 -4.035178 -3.2755864 -1.795354 2.1865697 -2.7720096 0.19413814 -2.024674 3.7577393 -1.2204854 0.8542046 -1.9025218 4.0768714 -0.00793317 -1.246938 -4.177271 0.1272893 2.8399942 4.5614343 4.742668 -1.2686137 -2.5170588 6.27663 -2.42303 -3.9845068 -1.2111518 -1.5676619 2.1056585 8.216988 0.02081737 2.3227682 -1.7095512 5.6857142 3.427969 7.1973553 0.04491867 6.4720006 -2.577059 1.2675662 -6.2324204 0.6788013 -0.30299896 3.4349022 3.6849442	2-butyloctyl hydrogen sulfate is an alkyl sulfate that is the mono(2-butyloctyl) ester of sulfuric acid. It has a role as a surfactant. It derives from a 2-butyl-1-octanol. It is a conjugate acid of a 2-butyloctyl sulfate.
3246373	-2.5134077 3.957271 -4.9452295 -1.3006794 -0.953319 -5.6814647 -4.48582 3.7362828 -1.7744696 2.9983354 6.476583 -8.943008 0.3275267 9.3926325 7.42245 -2.208878 4.273221 -0.7085549 -11.895607 5.2931814 -4.312856 -5.3819385 -0.21411921 -5.5625625 1.3064469 0.02526578 -2.0134685 5.6416154 -0.97419506 -7.502494 0.25018334 -0.7625335 2.518121 6.2844768 3.7478495 4.5532336 -0.09640289 4.75311 2.8347702 -0.55475396 -1.7558163 1.2088696 -0.57084376 -7.0992074 0.8469456 0.20689055 6.6877613 -4.7104244 -0.047546864 5.851595 6.8239264 -2.4396553 3.818537 4.8312254 0.5620504 1.1672459 -4.0889654 -4.71268 -3.4940133 -0.79882693 -2.9472165 -1.8262507 -0.764185 3.052733 -4.132179 2.7192416 1.5622594 1.9224637 -1.9327322 2.7201755 2.6013734 -1.2698233 -3.374116 0.21834171 -3.1347065 -2.5300145 -5.1671615 7.339574 8.610607 7.3087883 -0.08543235 -4.517031 0.45502234 2.0501308 2.1494732 -0.5150971 -0.030648962 -0.07848378 6.0739994 -2.7071462 -0.9016852 -4.8944874 -1.4769506 -0.4475435 1.2534175 0.96763855 1.4949081 -1.5991608 -2.9274285 -0.8560428 -1.4279784 -7.950074 -5.7080874 -1.4001952 3.8971143 1.3175106 0.44960028 -3.0809307 0.59448826 -0.2672069 -5.4932556 -0.016071029 -4.608423 -2.6705585 5.432744 -1.5573146 1.6664363 1.2458285 1.2990425 7.8607054 4.6744947 -1.2780769 -4.224705 -2.919976 6.1865044 -6.3040533 6.885021 5.6306157 -3.0632908 2.2103882 5.717848 0.43148243 -9.442167 3.1697276 8.465866 3.9442909 -0.76045257 -5.033596 3.9377477 5.8918357 -3.995945 -1.8908939 -1.5317472 3.9533253 8.315121 -4.5278196 -0.56313676 1.5706348 -5.7416487 -0.10458891 6.6495976 -4.6711783 -12.747893 2.9316635 -3.0555344 -1.6316619 5.471353 -0.41401482 0.3838756 -6.804954 -0.8652354 0.20277452 -4.470623 -0.88150084 8.049424 -4.9182634 10.570662 6.343516 -2.2843401 -1.6227069 1.1055477 1.1262373 6.6453395 -0.25251096 2.8969057 -1.3229281 5.5952325 1.2726247 -4.7725673 2.378739 4.6219454 -2.7325642 -7.128408 -2.7058873 2.9938345 -2.129037 -7.5366063 5.115666 -0.3853896 -0.34001932 6.805583 -0.059988514 0.67071134 1.5254343 -4.3019624 -2.5009873 3.3417995 -1.6148112 -1.2506287 -1.030488 1.1791809 -7.238887 0.8659268 2.4274526 -0.8044459 -0.052127995 1.6226503 -2.8636656 3.6916451 2.8900537 -2.802295 8.1757965 3.7724743 1.281971 7.0470853 1.9882011 -1.2251792 5.546526 -0.67001253 -2.2920508 0.5425699 -7.9229646 -6.3792906 -0.99384034 -5.6940346 -0.79787284 6.5981045 -3.3871052 2.4141507 -4.366999 3.492425 9.274629 1.2656834 -2.2130318 -1.8224231 1.1471317 -2.8857455 0.19862899 -0.20585927 -1.8911272 0.79336065 -5.631073 -4.704889 0.66868436 -1.9244931 -2.8207753 4.5192056 1.0927088 -5.1176043 1.5267285 3.3566532 4.217967 4.8447556 2.3963492 -3.3423827 -0.33671468 4.030104 -4.9955835 2.5893908 -7.215911 0.57193553 -3.319795 -4.121494 3.882022 -6.5090995 1.0494452 0.70481646 0.7273244 1.9977317 6.3160152 2.6546392 -1.3853271 1.048245 10.374079 9.146846 -4.558103 2.9057586 5.9856052 1.475028 -3.1867085 -8.836885 -5.458956 -2.8427486 6.5946436 3.9911783 -3.4643207 3.930762 -0.6478985 5.2081504 1.3859048 2.0623176 -1.0560266 5.8998246 -3.3450499 2.0672307 -5.204737 3.0739195 0.9726777 3.4057894 2.3053033	Gallocyanin(1+) is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carboxy and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'gallocyanin'. It has a role as a fluorochrome and a histological dye.
6161490	2.1413307 3.3008678 0.8979029 -5.6236167 0.6757484 -3.3148577 -2.4049306 4.3855906 -5.240465 3.7782822 4.728394 -6.527084 2.1316094 -1.834784 -0.93149066 -3.8288984 0.6617979 4.8524957 -7.698936 -0.28486747 -3.0124626 -2.574278 0.52233577 -10.621838 -2.1095285 5.954441 0.69955206 7.804518 -4.939144 -5.0600805 0.17886484 -3.9344068 -0.3441571 5.3949614 6.441173 5.540774 -3.4823954 11.0348835 -1.3695749 6.2757893 -1.2426814 -7.0725355 -0.43972683 -1.7604728 -8.478103 1.081806 -1.7516432 2.462677 -0.9486629 4.7056813 5.445408 3.5095503 5.3532004 5.5413814 2.8184805 -5.845972 0.49848393 -1.0801976 1.1393445 -3.2267082 -0.76839757 -8.891764 0.38313645 10.74795 4.382649 0.62106365 -0.2861232 -1.1359307 3.463258 -3.184219 1.1267912 -1.4723824 -3.8922005 3.9345915 -1.4266151 0.4388799 -0.979883 5.213632 2.0526276 0.9095098 -4.9664574 -1.3167808 0.8411208 6.8463306 1.4765763 -0.50891536 1.1178337 1.9545184 9.365527 -5.698157 1.9863467 5.450177 5.8417225 -1.108398 0.27371693 -1.1356579 0.71606785 -0.21216416 3.9812982 5.262135 3.7453194 3.0349119 -4.6180973 -0.8403019 -7.115482 5.1161656 0.71034974 1.0590926 3.5003834 6.978242 -3.7762191 4.531476 -7.683306 -2.4166288 -0.3115544 -0.4059791 -1.7186252 4.2113495 4.768298 8.372153 9.645855 2.7998154 -3.1692824 -0.3458389 3.73008 -12.675069 5.639115 9.137323 -0.4852241 5.7652287 9.366555 -6.2341743 -3.3674362 2.6557634 5.8075533 -2.6206355 3.6399863 2.2024643 11.6436405 0.70017165 -5.306264 1.2980052 0.7324469 4.262384 8.452086 -13.178613 -4.8091555 8.495191 -7.313562 0.91058767 1.2375917 -1.0876334 -7.040689 2.6966422 -3.641478 2.6931453 4.22247 8.330743 12.482104 -1.0961254 -9.488364 2.8535178 -3.9550443 -5.768317 6.3842883 0.4841345 4.360362 8.374327 -3.994664 5.895275 3.1646416 6.718962 -0.6029096 1.6891806 -1.890398 0.110275224 11.1376 3.8415525 -9.4149275 -9.153601 1.3108267 0.95818055 -4.0584707 1.2413175 6.7030287 4.0742435 -2.768173 -0.08490277 4.0667825 7.278632 2.1190763 10.507459 -1.8371161 -1.14779 -0.06983629 2.2392972 2.4001882 5.5124774 5.0016108 1.4208293 -5.175945 0.073825404 2.5906546 2.6513138 0.82222515 -6.3525534 0.9946233 -0.56254464 0.98867834 0.19249685 -3.6438282 0.8677621 4.7920685 -8.606126 2.4886029 -2.6484208 -5.1007185 -3.059195 7.359388 -3.3130105 -3.2319934 6.4143744 -5.141387 4.6860538 -14.981718 2.575152 -4.5918045 0.5230198 -5.2815366 5.645237 0.91473657 1.2640989 -4.0015583 -3.8505657 0.64156616 0.6829772 9.190401 -0.43368033 -4.301268 -0.6987846 -1.6720892 -2.315449 2.1288135 -1.3239006 1.7217828 2.500957 1.7452884 -1.6247871 -4.0836377 7.1138716 6.073537 -1.1100767 -1.7273606 2.0246863 1.7275554 -3.0963988 6.5773344 -5.540402 -6.2103744 -4.492829 1.7762034 -5.18149 -1.8372737 -3.2852926 3.484063 0.6752943 1.9938493 -5.7336655 6.4314384 -2.732109 -4.7507963 -3.0056536 1.6499153 2.7000031 -0.6106893 9.477001 -3.3407245 -2.2294455 5.4371524 -4.3246965 -5.6623845 0.9645064 -1.896885 -2.075761 6.698545 3.8595939 1.3111043 -1.5973302 5.9639482 5.5866885 6.8949127 1.4617271 4.7018056 -0.3433576 2.8668377 -4.888482 4.750483 0.024833709 3.457589 4.1483335	(13E)-octadecenoic acid is an octadecenoic acid with a trans-double bond at position C-13. It has a role as a human metabolite. It is a fatty acid 18:1 and an octadecenoic acid.
18411366	-0.2026081 0.47685495 -1.5469134 0.6388052 -1.1956209 0.722592 -0.16507348 0.7080203 -1.6824611 1.7498894 1.771785 -1.6118962 0.9185277 -0.9826154 1.1854657 -1.8061564 -0.4087345 -1.1064806 -2.4839408 1.4150983 -1.3663001 0.13536611 -1.477211 -0.32400456 -0.7295904 1.1006968 -0.7243839 0.28756502 0.7200831 -2.7806127 -1.0143433 -0.44589856 0.4682499 1.7379614 1.7459584 -0.7552743 0.22438344 -0.410757 1.8985057 -0.39219496 -1.129725 -0.35795358 0.17552547 -0.2538861 -1.3772123 0.5272102 1.1388643 -1.2939391 -1.7763262 -0.3947934 1.2401199 -0.18549994 0.3285005 0.005279556 0.45563138 0.58040357 -0.6889154 -1.633955 -0.28591216 -0.62506706 0.82817394 0.5065558 0.41244912 0.09399581 -1.4923182 1.117301 0.716206 0.69861495 -0.6041605 0.1224198 0.103752255 1.4075761 -1.4685721 -0.596601 -0.6456948 0.15119863 -0.21603402 -0.058331847 0.09060275 1.62624 -0.36052632 -0.43680266 -0.7960871 1.898193 0.32517213 -0.50437766 -0.017811436 -0.3562408 0.86307347 -0.04493031 -0.19712086 -1.1812708 0.043197338 -0.10832988 0.0035408288 0.35464138 0.90498006 -2.0278623 -0.3519657 0.123265974 0.5539981 0.23924166 0.056712158 0.5234574 0.80802304 -0.779463 1.341476 0.37191227 -0.46220005 1.137759 -0.6787768 0.834755 -0.56092316 0.4050409 0.057157323 1.021949 0.69339377 -0.37866592 -0.17971218 1.2760003 -0.71838856 -1.2882879 -0.27811712 1.0054384 -1.1638088 -0.90780413 0.8389687 1.4312868 0.65282166 0.70264107 2.349185 -1.5242527 -0.95976686 0.9417653 0.44674382 -0.9295919 0.2698657 -0.15359332 1.1322219 -0.021119773 0.32693827 0.89853024 1.0348798 0.75698036 1.3022585 -0.38147336 -2.0433013 1.7060403 -0.42506993 -0.14102945 0.9522641 -0.060374334 0.19291495 -0.07719429 -1.0939231 0.5050652 0.63799894 0.4978724 -0.7285767 -0.90389603 0.5037762 -1.1279438 -0.5842873 1.2877129 0.9385563 -2.1964157 1.5833483 1.2461252 -0.53100264 0.7602744 -0.72464275 -0.9859084 0.22578254 0.7793058 1.1250539 0.2682977 0.53034765 -0.3938449 -0.14781766 -0.49119097 0.8499961 -0.1169782 0.05821515 -0.6836009 0.24644615 1.27494 -1.2491375 0.4510764 -0.27603698 0.44771773 1.8966345 1.5693023 0.037308242 -0.09751033 0.08380979 0.80958 1.4118532 0.3730499 1.5466267 0.20130709 0.9638679 -1.2972585 1.0533686 0.54265076 0.39712614 -0.3539406 -0.17905548 -1.2010263 -0.6570647 0.42940176 -0.35713643 1.8972429 1.288614 0.37548515 2.5916524 0.49718273 -1.0482854 2.0178714 0.05294603 1.6678145 1.73499 -2.2083647 0.15325049 -0.22794208 -2.046082 0.44446188 -1.0183244 -1.5079468 0.014156371 0.87646097 0.60086447 1.8794626 -0.4291584 0.7055746 0.47652215 0.57264954 -0.015381113 1.1433942 0.5840942 -0.30650747 0.73221403 -2.013164 -1.3936999 0.93799675 -1.735285 -0.49194324 1.5497673 -0.49323326 -1.648114 -0.18824998 1.1325744 -0.15588948 2.7235653 1.8368349 0.7730967 1.4001795 -0.10997984 -1.2602841 -0.34458816 -1.0483943 -0.25508475 0.28420722 -1.110739 0.6083849 0.39942822 -0.70955276 0.8654104 0.19636524 1.6137607 0.22749184 -2.1923363 0.7026891 0.40465492 0.004565187 0.8011632 -1.469709 0.7795917 0.6846234 -0.03039886 -1.2823768 1.3148488 -0.8424958 -0.50996137 -0.09189358 1.7334245 -1.1457756 -1.4506226 1.3208452 -0.3999819 0.5736666 0.7316759 -1.1447676 -0.39537826 -1.0456977 1.0482641 -0.47202146 0.26067585 1.0681895 0.5851067 -0.42964447	Phosphenodiimidic amide is a phosphorus molecular entity that is phosphine in which the hydrogens are substituted by two imino groups and an amino group. It is a phosphorus molecular entity and a nitrogen molecular entity.
53465641	3.7058346 7.8355455 -1.7941641 -7.0033875 -11.3410015 -15.337677 -12.041101 -1.6563501 4.2855935 10.066996 14.935697 -5.609381 3.8663194 8.180828 2.8605714 -1.326218 12.236985 -2.0695434 -19.66705 6.056395 -0.67587376 -16.008373 -12.230468 -5.5634184 -13.177934 -5.7761893 3.1854362 24.116125 -1.0930734 -9.714794 0.48252028 -6.306656 -3.6827 8.432676 15.883571 1.6155711 0.56266314 11.088732 2.439084 -1.8366795 -4.1443596 7.5748944 8.923742 -9.2233305 -3.0536098 -9.435609 -1.9092687 -1.2345912 -0.9104537 8.514566 15.8788 -8.070852 6.587837 2.9149616 8.0323925 5.0623918 -6.663982 3.3541305 -3.999019 -2.646437 5.155767 -7.5853443 -3.2066417 21.187046 -6.6029477 5.3051276 8.657793 1.0723122 9.721974 0.6576352 -1.8444296 7.815736 -15.368548 3.0158014 -0.715271 -1.8068347 -15.631017 16.876184 5.57134 11.4011135 -10.711145 -1.8056391 1.0914866 13.792251 2.3182414 -12.915169 5.6597657 -4.0315495 23.463509 -5.1526403 0.08533334 1.3582847 -0.30808327 6.1060596 -9.398061 2.7234664 6.8417845 1.146766 -3.2386434 -5.7915154 10.2928915 -11.135504 -14.53664 -5.870419 2.0001585 5.947995 -4.4214106 -14.899 -5.738258 13.932327 -4.5359507 -0.70010626 -5.0433717 -3.4028728 10.14082 -5.253604 -3.2025924 6.2462864 7.748842 10.001353 1.7281557 0.2509637 -0.2691472 -1.9565781 6.726713 -21.394999 19.714111 9.195693 -1.7059175 12.556487 7.6691504 2.4200833 -18.365454 13.831022 17.410637 4.8535314 3.279608 5.8384776 19.96908 12.261543 -3.0764956 0.23296775 -5.9288845 3.856192 7.3442135 -23.70731 -6.6003404 8.992833 -9.175069 -2.6889 -6.6262994 2.070877 -15.510738 6.2478123 8.479804 -0.055576727 9.710912 11.262374 14.560084 -7.9585466 -16.914179 5.492328 -3.4158726 -11.322422 -7.289056 -3.8590813 21.565168 12.657803 -19.591856 0.58676684 4.4306045 15.156425 1.9672033 8.017556 -8.696429 -5.7606153 8.716694 13.539998 -4.286067 -3.9543507 -2.4245343 4.7208934 -16.933891 -1.6802425 2.9444761 -0.4098755 -14.436055 6.246022 2.7840037 3.8796163 10.44982 12.533782 4.882131 -4.578911 7.1506643 -0.5587499 17.686773 -1.4834616 3.2343905 8.696787 -2.449213 0.16072112 3.7324553 13.786921 3.2579138 1.0875813 9.819504 0.53125244 7.3850784 8.717609 0.10038485 -3.85111 -0.04335408 -13.327674 2.6459615 5.054289 -2.1634471 -5.2445908 4.941293 7.639079 3.853022 1.3778632 -7.7229795 5.8237495 -7.6954823 -2.4034472 -4.211585 4.4220576 1.3636944 8.554398 5.078301 4.6839323 2.8376896 -6.676951 5.485166 6.942651 4.1158314 -4.0650425 -11.492035 -9.281048 -5.033345 6.1567955 -4.609837 0.36718124 -5.05318 -7.0150266 -2.0637207 3.2232423 -10.1767435 -7.181109 5.0193973 2.7868874 -3.7524447 0.7900874 -0.48270977 3.9435658 1.2586293 -3.8673728 3.2742932 2.9084039 -4.771327 -3.736791 -3.6732821 -4.9343777 -3.9549925 -0.74787575 0.14232962 1.5154837 6.115976 -5.314587 -1.7541014 -7.349587 1.2864494 11.678632 8.467827 -2.5426922 -4.590516 0.832427 -3.000454 -3.0491774 -18.155327 1.1842628 -4.6804132 4.5134025 1.4631171 -3.7984352 -6.139064 -2.8320427 7.0799794 5.1460257 10.685029 3.18731 14.812161 -0.9875525 -2.449129 -18.974312 3.438843 -0.79123783 3.3524206 10.594305	Ajugaciliatin E is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It derives from a tiglic acid.
13475120	6.0055203 8.917124 -2.3812244 -4.216368 -7.850986 -9.52756 -6.9770937 -1.8379681 -0.08096559 7.5404167 9.050624 -11.043528 -2.8784401 13.933132 0.61289805 1.343658 8.399791 -3.9406426 -14.720021 7.968888 -11.998591 -10.702971 -8.494809 -3.432362 -12.603403 3.3782368 1.7083287 19.072865 -0.70340806 -8.856796 3.9002013 -0.19885159 -3.672011 9.227189 16.37733 1.6043932 -2.583439 3.8053644 -8.704114 1.6669595 -6.4994755 0.54420674 8.396704 -2.2985866 -3.688933 -3.0215154 5.0500526 -0.4980387 -1.5513911 8.145729 9.002034 -3.494003 5.4526796 -0.8345906 3.3780756 7.3272133 4.1335607 7.454012 -2.5431225 -2.1910954 4.7562494 -11.617077 0.09026564 14.76569 -4.827252 -3.1071684 5.9404187 7.3402486 1.1378793 -5.228345 -5.8261924 7.4331365 -8.480099 -2.4046729 2.8838675 -6.339414 -5.864016 11.267312 4.5468483 7.7984266 -5.0328274 -1.7164073 -1.369231 9.770891 3.8878307 -10.900995 6.2245836 -4.3341026 16.600433 -6.3231854 2.869214 -5.252433 -3.798471 2.4527943 -3.037139 9.192027 -1.8790084 4.154848 -5.6733603 -1.4862479 2.9277692 -9.628168 -9.068335 -0.33893412 8.078638 1.9288616 -11.12811 -3.7278006 -7.8244715 7.6621075 -9.133751 -2.719346 2.6260653 -0.42426193 7.8192654 -6.3659835 -1.4876219 2.0884554 7.292272 9.167865 4.0655065 4.7890344 -6.255175 -1.3823817 7.330548 -12.312233 13.278063 8.491369 -6.568201 6.410699 6.42862 2.653494 -12.383187 2.1683776 9.632287 0.77753484 4.7475243 4.418347 10.8162 7.066558 -7.950377 0.19848943 -1.0992078 5.926982 2.6380084 -7.521805 -6.022871 6.037014 -4.6725745 -0.5352087 -3.9804049 -2.7933059 -11.341543 5.009588 6.59424 -3.8414829 6.1332927 5.3512874 7.3200355 -5.867196 -7.342055 2.4935198 -6.413281 -7.064779 -11.516491 -1.8273424 11.935243 2.0108764 -3.849687 -2.3135726 -3.149914 8.728996 1.1157641 1.0818762 -5.908974 -3.8261583 2.587512 12.161383 -4.762848 -2.645394 -3.4765239 5.6351748 -8.759594 1.7204441 6.632483 -0.07057521 -1.0624961 0.33013758 5.4198494 6.168893 7.1667833 9.755822 6.3405 -8.554627 4.5991087 1.9477395 7.3076987 1.4410793 2.7862725 3.8144755 5.2016587 3.9816906 7.0648403 7.9895315 6.643071 6.8002367 3.0098476 -1.2934183 3.2405324 3.9382942 4.605679 -4.453166 -6.732466 -3.1668062 -0.7628521 6.006757 1.6260304 -2.8008487 -0.6464926 -0.019315973 3.3546603 -7.5721493 -3.0952826 0.9563364 -1.1630062 -6.966971 -6.1282744 1.7036492 -4.137807 8.705712 -0.028562248 1.1147423 4.0523334 0.009852171 5.9485903 0.3042691 4.10851 0.85396934 -1.9525229 -9.822298 -8.102724 -0.475073 -1.7398603 1.2001828 -1.5330787 1.2467022 -3.1832206 4.0987806 -3.3426533 -5.657371 5.273189 1.6388459 -1.8227546 6.278014 0.3600344 7.3842683 6.0713224 -3.594475 -0.02550676 5.6835346 -4.7152658 1.833821 -6.2234926 0.8922431 -4.424314 -1.6594964 3.6451216 -2.5748296 7.510616 -2.2538197 -0.29101622 -4.9915867 -7.8009458 5.060269 11.905474 0.7236452 -0.2702055 -2.4546103 -1.591659 -7.149744 -10.099087 -2.35101 0.9712079 4.8396964 5.0895023 -7.4477553 -14.779534 -1.1382284 12.35103 5.7753153 3.2455897 -1.240563 15.832586 -6.4957604 -6.114107 -15.093517 -2.440278 -2.9795008 2.0536873 5.6405168	Typhasterol is a brassinosteroid that is ergostan-6-one bearing three additional hydroxy substituents at positions 3alpha, 22R and 23R. It has a role as a plant metabolite. It is a 3alpha-sterol, a 6-oxo steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a hydride of a 5alpha-campestane.
25195446	3.190167 9.872493 -7.7362876 -2.6578329 1.6048484 -9.4373045 -12.7394905 5.103046 -9.897455 15.537621 14.56684 -12.363005 2.1517787 11.609917 13.161471 -7.705998 3.3467603 -0.4369181 -15.595555 5.100984 -8.045504 -6.119421 -3.0022957 -4.1370597 1.9272571 0.57525694 -5.0629916 8.464714 -1.1295137 -17.02191 -2.5338798 -0.9319984 -0.16398226 6.512757 2.4706287 4.602944 -1.4752777 9.429221 0.370695 -1.0625896 -5.141654 1.0882401 4.237691 -8.221674 0.85202557 1.8288794 13.354338 -11.022625 -8.624188 0.8911309 15.213408 -5.125206 12.821209 6.933942 2.3609295 0.6583457 -4.3766427 -7.8415484 -8.462341 1.063032 9.04672 -4.9059973 -2.7676835 0.7887201 -3.0380542 3.4518268 2.9620638 0.01395227 -5.3667197 0.44976556 0.7703357 -3.5030417 -8.710301 2.1008246 -4.1003237 -5.43566 -4.1767473 1.3000269 14.265842 8.286328 6.3663993 -6.6198845 -4.3175073 3.29453 -0.90995634 -3.5502276 4.456193 1.2218745 5.870358 0.9772161 0.019624213 -4.46233 -2.7774038 -2.5261922 0.9684882 3.4855742 3.0369916 -2.995983 -6.136084 -1.2722838 -6.6258307 -7.6862044 -6.091837 -1.0867168 3.2617662 2.4095018 1.0430019 -9.027454 2.4862647 4.124362 -13.222774 -1.4005467 -8.241256 -3.9310515 7.923547 2.05976 4.8065615 0.48379523 -2.9389246 9.132166 10.240941 -7.3865914 -3.868548 -2.286177 13.179403 -10.854055 7.787247 9.457049 1.6077418 7.3448286 8.447573 -2.6857429 -10.646606 0.85443133 2.6100278 4.9397883 1.16174 -9.6559925 0.7822543 3.8596253 -5.7273455 -0.07403726 2.5932326 1.3127652 11.876289 -3.8837538 -0.7956942 1.490191 -7.359801 0.33731937 10.421022 -13.624163 -15.300424 1.3265475 -2.6322272 -5.3204 1.1690217 -1.3449196 1.6615081 -4.2140284 1.386686 -0.33500248 -8.43205 0.28916407 11.61864 -5.1337276 11.770921 9.749112 -7.8693047 -3.0214655 4.804764 1.6575984 7.423525 2.7523985 8.49839 -5.7635 10.745084 1.680886 -8.581064 1.7230715 9.941806 4.7513165 -8.03358 -8.774767 3.3419118 0.5642784 -18.335392 10.579317 -1.7137108 0.8322431 13.470039 0.80528265 -2.349104 0.7290657 -9.487272 -5.2152143 8.96357 1.836735 0.88388073 1.5538036 -0.21348818 -18.002323 2.1182084 3.971304 2.6288276 1.911904 3.8765516 -3.418959 9.747397 4.5481644 -8.963126 17.873363 6.8835897 1.3659539 10.345265 -0.056520402 -2.077907 7.6577773 -1.2823924 -6.0301714 3.4920092 -15.806745 -10.253807 -5.8116207 -7.3169637 -0.81765616 13.945672 -7.5593014 7.7649384 -5.32168 6.619069 16.75948 3.0265765 -4.63248 -1.014595 4.2599273 -6.1580844 -1.4356836 3.032253 -6.6653366 3.4090083 -7.1592555 -5.073544 2.2589173 -9.403455 -3.4517534 10.643658 3.4419188 -8.280529 4.889977 1.3330345 9.351639 9.291187 3.1550984 -4.6651473 0.5480931 6.359922 -1.9422575 1.059057 -12.826427 3.9159832 -2.4441254 -8.065817 4.5732317 -9.527963 -0.5398167 -2.3660805 1.186425 3.7727978 10.387368 1.9380325 -1.5076172 4.3400607 15.003034 15.086055 -11.646285 7.967001 12.759392 3.1467984 -3.1694748 -10.343967 -11.7572565 -5.5195875 11.661291 8.127733 -4.009508 7.415499 -2.3246057 4.757931 3.2465935 4.832665 5.4447894 8.762632 -4.4418945 4.367011 -5.664801 4.3450127 6.8866844 6.3191843 4.2052383	Malachite green isothiocyanate is an organic perchlorate salt. It has a role as a fluorochrome. It contains a malachite green isothiocyanate cation.
10209	-0.68252885 2.558285 -2.0937636 -1.9463247 0.32826698 -3.704248 -3.667114 2.2666726 -1.1619186 1.364402 4.751526 -4.180582 0.6500924 7.088905 4.049741 -0.6877068 4.0414915 -0.10839094 -7.052531 2.5294797 -2.1245973 -2.5485215 1.105772 -2.8222833 2.1101766 -0.7901511 -0.21076533 5.0541053 -1.4564805 -2.117303 -1.2527537 -0.66167444 2.6742396 2.21602 -0.35967448 2.9522948 1.0185741 1.7935606 0.17735764 -0.5902091 -0.7695892 1.7135456 1.1483551 -4.533112 0.1472413 -0.52879775 5.4278197 -2.3285112 1.3889536 3.4190924 3.0299141 -0.35753363 1.6684234 2.6711886 -2.3759203 0.22047631 -3.7764196 -3.5570664 -2.7748816 -0.569957 -1.2901915 -0.072547056 -0.7771906 0.13406292 -1.6640828 0.3146676 -0.779454 1.6837788 -1.7319713 2.5260897 1.254781 0.33078158 -0.68966234 -0.16065347 -1.2753093 -2.4229152 -2.794225 4.638165 4.937085 4.9115596 1.5937867 -2.532405 0.182069 -0.09945833 -1.3993741 -0.4510858 0.44035602 -2.2694206 4.5879664 -1.5273716 -0.91059136 -4.09748 -0.3844489 0.65025365 1.2963316 1.781445 -0.036275193 1.1307725 -4.6740613 0.13465416 -1.4336027 -4.486477 -4.4248915 -1.1094056 3.2242296 0.2094697 0.03814684 -3.3787062 1.9061145 -1.8331258 -2.254824 -1.961796 -2.3042102 -1.1198698 4.845098 -3.1020088 2.2910216 -0.49155366 0.43202257 4.4238515 1.6604851 0.25162452 -4.037341 -1.3275899 5.538675 -4.2786636 2.0838718 2.5771687 -1.1471137 1.0612346 2.6218162 0.9743624 -5.307451 -0.5835581 5.060639 3.096675 -1.7551533 -3.5821195 1.208908 4.800081 -2.4529042 -1.1626375 -1.6733015 3.1154726 6.4072194 -4.1635394 -0.9845427 0.32835615 -4.2045054 0.9245677 5.969913 -2.8760123 -9.852692 1.882569 -1.6968219 1.193599 2.8668995 0.61448747 -0.92117286 -5.485896 -0.8162848 -0.06558432 -2.261229 -2.2685344 4.0458183 -2.0578015 6.417341 3.0775614 -1.6577682 -3.130642 -1.2524638 -0.11775461 4.4593253 -1.1375242 1.6328887 -1.8200351 2.6227188 0.57589334 -3.1611423 1.0118812 4.7560496 -1.011034 -4.4321313 -1.377619 2.3722668 -1.0968994 -4.6636486 2.031826 -1.8489296 1.042547 4.280604 -1.0739124 -0.3778629 -1.2775847 -4.527598 -0.86708814 2.151889 -1.576407 -1.5075619 -1.2408321 1.3726401 -6.0897236 1.6392317 1.6160614 -0.5035818 0.21219619 0.056323543 -1.6120232 4.497942 1.551727 -1.1857574 5.0103974 -0.23622367 0.7541669 2.66483 -0.031955145 -1.7233231 2.726763 -0.6308492 -2.788416 1.2399596 -5.1230116 -3.2469215 -2.043092 -4.422952 -0.71754384 4.8211737 -1.2717632 0.59565324 -3.365663 2.9490442 5.948566 1.415668 -0.8383334 -3.0691805 -0.19966204 -2.1309152 0.278524 0.83208287 -1.7310191 0.8435762 -3.7354581 -2.4080021 0.08349958 0.1494742 -1.4567721 1.6743681 0.13426015 -2.3702755 1.9547197 0.56547207 4.0565376 2.426124 -0.47246867 -2.3451715 -0.4292533 1.4441489 -3.1611545 1.0613929 -4.0709248 -0.038745448 -2.166589 -4.278511 3.0149317 -4.8630314 -0.0116359 -1.1691262 0.44982728 -0.07666499 3.4819055 2.6945136 -1.5052702 0.3751349 6.166446 5.4769406 -3.0636 3.0876737 4.244271 0.96111447 -1.0475411 -5.1889443 -5.1274242 -3.4998162 3.9418993 2.96403 -3.409295 3.0178406 0.060381778 3.7452838 0.62063724 0.5695295 1.1521084 4.1282206 -1.8339238 0.7981528 -2.896307 1.3946942 -0.38116384 0.5281216 1.8011563	Menadiol is a naphthalene-1,4-diol having a methyl substituent at the 2-position. It is a member of naphthalenediols, a member of methylnaphthalenes and a naphthohydroquinone. It derives from a naphthalene-1,4-diol.
53262337	8.82831 10.520021 4.6393514 -26.161228 8.644518 -15.874287 -8.653439 21.460663 -21.989756 11.450251 17.947903 -38.802074 2.1615658 -10.037894 -8.831752 -12.39198 -10.83661 20.227665 -32.163868 -3.178524 -22.997614 -14.293875 -1.3720009 -51.5428 -10.096068 36.031387 1.380784 33.271572 -20.816236 -17.631014 6.565879 -18.229515 -3.6160371 21.973814 24.743258 19.93035 -26.086815 53.17464 -12.753955 27.048151 -10.094031 -36.8991 -2.664469 -6.5269814 -36.081028 -3.9351308 -12.076433 11.556969 -1.7242417 26.590942 24.289478 12.641648 19.700066 20.4645 18.693863 -27.604727 7.444569 -3.279114 3.2921307 -11.117422 -9.372713 -43.006733 3.647195 50.435154 26.456738 -1.372388 -3.3765256 -2.763476 10.51214 -10.762459 -3.822434 -8.039407 -15.326372 23.323462 -5.7323136 0.18047847 -1.7140443 22.921686 3.9923935 5.2452765 -28.326889 -6.684686 2.6362782 27.21183 9.213047 -4.0225387 15.621516 9.794113 48.340073 -22.40254 11.529436 25.666456 22.338175 -7.3191175 3.1806443 -1.2742938 1.2063452 -0.13601393 18.783962 30.612694 20.887875 19.757053 -19.856527 -3.148552 -30.324005 21.683697 4.83249 8.559714 13.568596 37.820717 -17.309225 21.569006 -30.417412 -4.693079 7.6441073 -6.589652 -2.8989172 15.098873 24.617886 37.332348 42.813988 19.13324 -30.602856 -1.2809582 12.837977 -54.052036 26.061836 40.3315 3.6118853 19.443583 45.309166 -28.147875 -14.62696 15.26203 23.89655 -11.179301 20.538319 13.830255 49.476517 -8.360613 -28.787598 5.0533786 2.6307395 19.149664 40.360256 -54.25911 -19.703852 39.262653 -27.682495 5.7165804 10.51985 -1.1834927 -24.761436 11.16455 -20.12196 14.242311 23.640322 38.351944 53.021168 0.4380954 -35.63406 8.248954 -22.412302 -30.012445 26.789179 6.969583 21.398113 36.68028 -15.378164 27.556273 12.44558 33.835667 -7.7830787 2.6541204 -11.444665 -5.5109444 49.55311 21.551216 -51.462578 -53.90279 5.5177355 5.818837 -17.101963 5.8420506 29.788454 17.726595 -6.275365 1.7750301 24.514612 37.845463 7.737431 47.01612 -13.947735 -4.370307 -2.8707802 6.754583 -0.7585416 27.365881 21.50405 5.8910956 -26.11427 -1.9099548 13.943993 12.527668 8.725451 -34.291542 2.7768435 1.7799535 -0.65669435 0.90605855 -13.609216 -5.754843 20.130648 -35.33133 0.20985293 -4.261351 -29.967888 -5.311105 31.865395 -16.936342 -12.212699 17.561861 -19.084349 16.679108 -69.859024 6.895425 -20.562824 0.51430273 -27.342937 32.864822 -0.8604741 6.927294 -23.294634 -15.242658 3.0658567 0.31711698 41.497833 3.2896516 -14.869639 6.2012196 -6.9047165 -14.635781 12.668712 -8.527124 12.999885 14.438121 9.699838 -13.03271 -15.870347 26.075537 21.723122 -4.5393076 -5.8254976 13.009176 3.553122 -9.59909 20.801771 -30.757448 -28.59673 -13.767093 3.343195 -21.44984 -1.809721 -15.062125 19.793316 0.14211163 2.1378593 -28.976583 29.223885 -12.354102 -21.581575 -18.002071 0.7437308 6.7601676 4.394706 38.933636 -16.256441 -18.53581 27.176254 -19.249168 -22.012346 -8.018429 -13.229955 -9.136012 34.22853 13.220889 3.8500633 -0.5327312 25.029205 21.816505 28.699453 7.6820498 23.154333 -2.052612 10.222362 -30.598797 22.824944 -4.7557154 16.325106 22.323822	(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
123953	3.7843142 21.72883 1.1606953 -0.4281585 7.7603884 -28.204739 -3.4257476 13.305926 12.764607 9.059508 8.725457 -14.015466 -7.1163435 17.234797 8.770098 -5.0551386 6.690535 -3.1007786 -32.690575 16.44676 -13.773257 -15.160901 -21.429798 -7.1207724 -13.77129 2.7936513 -4.1627903 11.579911 -0.6424353 -13.524597 1.2346507 2.8095922 6.7374325 8.513909 20.306196 1.9129574 3.2762468 13.758907 3.4966946 -6.105207 -14.435472 8.4407625 -5.174348 -5.9622455 -12.544998 1.242413 7.1075606 -0.13273111 -1.4349089 8.503105 17.49769 -5.9771576 10.365627 8.59906 16.534918 -4.9854136 -6.4144697 -2.5636935 -11.961445 -8.757629 5.647765 -9.201951 6.4957013 10.621622 -9.028742 2.852775 0.9794967 1.7180445 2.3462677 0.99540687 1.6129082 5.3490973 -18.343287 5.607491 -0.81383884 0.51189315 -20.923674 13.146898 2.8615994 7.43979 -2.469041 -10.175627 -0.7815571 4.257113 -3.5442655 -0.1733641 14.734932 4.1206164 11.441821 -8.714431 -4.841002 -6.3391933 5.4675913 -0.1615284 -5.613681 -2.1483014 13.8637085 -3.4294255 0.9362496 -3.659807 8.469746 3.1338556 -16.970753 -0.8594103 5.803681 -1.2865913 6.5324183 -2.522475 6.057254 14.30255 -10.337447 0.07180237 -4.55632 -4.428367 20.338757 -5.335 0.27050623 1.3094498 15.928305 11.458994 16.810751 -2.2036195 -26.927176 0.40576866 12.6359005 -21.029793 27.785395 12.347336 -5.754342 15.107846 6.17774 7.013077 -18.772945 19.019638 31.761381 5.6941195 10.67382 -5.110369 20.845095 19.204027 -0.822469 -1.1936406 5.8033514 9.955693 28.282255 -13.609572 -7.0249496 24.552004 -21.230986 4.8849006 20.367239 0.2390149 -26.8921 0.19199157 -4.286169 8.007882 22.778734 15.573351 21.476324 -10.964198 -11.202558 -0.25265616 -21.308355 -3.0281785 7.742322 -12.856791 38.052265 7.697152 -11.78658 -3.4830694 10.423242 5.6806927 17.4297 -7.333634 0.8454261 -2.4734738 17.628746 4.945793 4.7094235 4.0079165 -4.5374174 -0.48451275 -8.235155 -7.7382736 12.618775 -3.379785 -0.7241501 -6.9956355 -0.57100207 -8.012053 19.132921 4.88116 3.1444278 0.08906031 -6.3812857 6.1269546 2.1109123 -5.7734175 -4.6279573 -2.0919468 -3.746565 -10.855753 11.025947 16.71717 9.050522 5.676104 1.9673536 -6.7288256 10.885067 14.585575 3.4240994 5.1037235 -3.8620858 6.588389 -1.2167552 11.357557 -0.51872885 9.389094 11.106136 -7.114514 -3.9539142 -17.32893 -7.687913 6.3612843 -8.875577 -13.668687 -7.2096705 -2.6739266 7.5880933 -5.242834 1.0735382 11.81032 -0.0010762494 0.92236483 -5.2658978 -0.8424454 12.74975 -3.71698 -8.75695 -6.7561264 0.6493053 -8.095226 -7.56998 -1.426732 10.856901 -3.159241 1.9022467 -8.009309 -1.9250586 -4.744622 7.8342595 9.668109 5.1061883 1.8931372 3.3474462 12.943097 -2.1546984 -22.169733 -7.181079 -3.0008776 -8.981451 -6.8149548 -2.1573021 1.6979036 2.5842552 -6.526031 4.7641807 4.712198 2.209529 -1.3444635 2.1201186 8.112448 11.026881 -3.6928473 23.334549 9.193595 2.1371768 -11.114376 -0.27204663 6.645629 6.545166 -10.717603 -5.6650476 1.1743529 7.885528 -16.510807 1.0241463 -9.66516 6.3393526 -4.935267 7.1270046 -6.562805 15.286168 -6.2365026 4.9523506 -13.634186 -6.746603 3.420443 6.9589143 8.192652	Nicotinic acid-adenine dinucleotide phosphate is a nicotinic acid dinucleotide that is NADP(+) in which the carboxamide group on the pyridine ring is replaced by a carboxy group. It has a role as a calcium channel agonist, a signalling molecule and a metabolite. It derives from a NADP(+). It is a conjugate acid of a nicotinate-adenine dinucleotide phosphate(4-).
9547072	4.6733556 10.41048 2.223567 -6.3314986 3.3026602 -8.168271 -3.897618 7.742199 -3.7625554 5.736786 7.8845363 -7.865303 1.2815306 -1.8913077 -1.6941868 -3.8831542 1.4993255 6.4940357 -14.363569 2.0488617 -6.4954677 -5.2123766 -2.3625128 -13.317933 -5.9292502 6.7541785 0.054807052 11.421868 -7.301953 -7.55537 0.8515553 -4.71935 -2.2428677 7.519549 11.132992 6.473958 -3.8626924 15.610223 -2.9299657 5.1415906 -2.7391155 -6.952453 -2.921566 -4.959312 -12.7128725 1.1861786 -1.2233734 4.313373 -1.0218844 6.915804 9.364403 3.7285614 7.2570724 6.3637767 6.229293 -8.637693 1.7737325 -1.1779387 -1.7712842 -6.9297595 -1.4981985 -11.6818 4.5941343 15.4845085 4.5880976 0.9063806 1.6939727 -2.8643994 6.344282 -0.8413744 1.164427 0.9534838 -8.653921 6.8307467 -2.8809462 2.3446405 -5.206166 9.249203 3.427014 4.081514 -7.8849845 -1.9855088 0.6680849 7.7458715 1.2957318 -1.2102349 5.7612376 5.5585093 16.396084 -7.9247093 1.0211751 5.595264 6.864967 -1.6674178 -2.1739795 -0.7010459 4.4163523 -2.2979085 7.854393 7.6143656 7.912825 6.2878704 -6.6958275 -2.111168 -9.361088 3.4737968 2.3566034 -0.07701507 4.5558667 11.782984 -6.7633686 2.6681662 -11.508282 -1.5927691 3.496151 -0.041015387 -4.474756 3.8682551 7.3780766 9.787528 13.924295 3.755456 -9.895472 -0.06572462 5.7641616 -18.76154 11.82907 14.247782 -0.47663215 11.042146 13.604861 -6.8372126 -6.18934 7.5777507 11.825701 -3.0171466 4.8468275 3.8330805 17.509907 3.328084 -6.7396226 0.263035 -0.63635117 6.4706974 14.822258 -18.901161 -5.099928 16.311281 -13.073334 2.5300176 5.43422 1.2851251 -10.420128 2.8197603 -6.028575 6.140377 9.604159 14.896877 18.798885 -3.276207 -13.774582 2.4815276 -9.4395485 -7.8768177 9.934972 -1.0188804 10.794665 10.077822 -7.715549 7.85664 6.793685 11.235882 0.9036193 -0.44519174 -3.2249737 -1.8699965 18.50613 6.768729 -11.116386 -13.129421 0.5611948 1.5485566 -6.3333473 0.17345151 9.825626 5.8182383 -0.29118022 -0.06852469 5.849347 8.040685 3.8813677 16.010794 -1.3965595 -1.7219265 -0.59797895 3.303121 3.0853753 6.8499174 3.2824612 1.6768001 -9.312766 -2.0559936 5.773684 5.6859927 3.9768257 -5.9695024 -0.25658435 -0.22420828 1.1037654 3.1528842 -4.123986 -0.70948863 4.582134 -9.882507 -0.58643407 0.14532731 -6.02957 -1.7033601 12.348481 -3.5319796 -4.6554375 6.2300286 -5.764631 6.9334702 -21.288918 0.16514403 -7.8075466 1.1303408 -5.77511 6.585871 1.8878338 4.722277 -5.8411922 -5.824791 1.2753761 0.9091567 15.262028 -1.2408047 -6.5999737 -2.1191816 -0.1061106 -1.4403796 4.3052025 -3.8868036 6.714958 2.6971178 0.5622897 -2.6169071 -2.580835 9.611458 7.8742623 -0.1098638 0.0991251 1.6003397 1.8888822 -3.0860147 7.0068336 -12.190785 -6.983697 -3.6803265 3.2804227 -6.8882623 -1.1037319 -5.9686265 9.181639 -1.1783214 2.822615 -5.737042 8.360871 -5.268232 -5.207519 -1.4251488 2.9143023 -1.1860968 5.3351164 15.79699 -4.6723824 -8.921507 7.6126018 -2.5454493 -3.3493373 -2.3496041 -5.3994904 -2.7187798 11.495511 1.6265752 2.8112528 -3.0547512 7.8185477 4.863416 9.329352 0.6246977 8.775322 -2.6632843 5.8482842 -8.06179 2.4330978 1.3880427 4.2068663 7.1282964	1-oleoyl phosphatidylethanolamine is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 is oleoyl. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.
193962	-1.113951 7.2763195 -5.363445 -4.555713 2.5278168 -5.0625668 -11.713438 3.336576 -0.31642738 2.4274273 7.0778303 -9.131119 2.4365308 13.066792 2.6079354 -3.847757 6.7790494 0.4810407 -19.010351 5.1520715 -1.7508354 -1.0059114 -2.4225583 -7.536989 -2.9376614 -1.0481154 -2.489648 9.628047 -1.7698609 -6.8575053 3.2305436 1.8902555 4.626848 8.376824 4.5052447 4.7853913 2.212806 4.4925737 3.7042363 -7.317438 -0.66383016 2.3454986 -2.2056034 -9.037485 -3.6065373 -4.8329377 9.904569 -4.5643477 1.48287 4.309993 9.659206 0.44896764 4.56122 8.242114 -3.7345152 -1.9749583 -2.2350535 -5.2912636 -5.7884665 -3.983476 -2.4096253 0.60123634 -0.47138968 1.854133 -2.234065 1.6655269 1.0725234 0.5537473 -2.969508 8.01112 3.1122475 2.4294689 -6.5094175 -0.89058423 -8.434705 3.0791645 -5.8411813 5.523404 13.213562 9.733233 2.415774 -4.2811165 0.5299032 6.2867355 -4.508067 -2.2542205 2.074107 -1.8983958 10.277073 -3.2926042 -6.341002 -11.130837 -2.2637446 -0.29148167 3.0471742 2.8535192 4.390384 -1.0873145 -4.7284174 5.293938 2.0135078 -6.4519625 -7.2178264 -0.9520132 0.78067875 3.1337595 3.5588725 -3.6431525 1.7793547 5.2009883 -6.5476017 -2.28817 -4.659882 -6.8809385 9.812151 -4.7141433 4.4483614 4.2919426 3.4517372 8.643237 5.9942746 -6.4632053 -6.864947 -2.3105087 11.627408 -7.5844893 12.994318 3.9416056 -2.9314723 5.6320076 5.508809 -2.0242019 -11.897264 2.7949643 12.30693 3.2998157 -1.4431584 -5.7198195 5.346196 9.278295 -2.700111 -3.1685977 1.2328595 4.929265 10.1696825 -8.491685 -7.769398 6.8059626 -13.595572 -0.06294913 8.775289 -5.389544 -15.070412 3.348354 -1.0716965 -0.1539751 3.9599817 2.9780524 -2.0021942 -6.548486 1.9951099 -2.9321055 -7.627154 -1.3618752 7.3840103 -6.770876 11.40565 7.53691 0.47062856 -5.511068 -2.314929 -2.888286 12.52158 -8.700706 6.394833 -6.748702 6.60336 -2.011661 -5.8843174 1.137221 5.83058 0.49843627 0.90710694 -4.4519877 6.479389 0.8344515 -8.858404 3.6894114 0.6551417 0.04407146 13.126921 -4.0636945 -4.9227834 -3.216405 -6.391283 -4.171871 -2.415834 -3.6377778 3.197567 -3.642708 5.857042 -9.405856 4.4402447 1.014528 0.24367467 1.1286755 -3.688069 -4.3767986 9.428064 1.8310075 -5.8933444 15.133071 3.7379193 7.499945 8.477088 5.791046 -1.2509075 11.610628 -0.12290598 -1.3655732 6.1462193 -15.560126 -9.73075 -3.31631 -8.127432 1.3274935 10.035513 -9.169292 5.0430527 -3.4954386 -0.567332 14.85611 0.540571 -3.9047637 -3.9237947 1.9750872 -2.3092582 1.7047292 3.6755533 0.5269038 5.766689 -11.23879 -2.504404 -0.67631614 -1.1181203 -1.5924293 6.9109526 -0.7486714 -5.5178576 5.3838506 -0.75546294 7.3951907 13.966064 0.7864074 -6.643809 1.5576208 4.7286887 -9.572925 4.586105 -9.569373 -4.0230207 -1.5642961 -6.7003164 3.3860025 -7.750426 -0.4996645 0.13611127 4.700728 0.74042934 3.3998604 5.064426 -1.7782398 3.3492408 14.427272 17.045805 -8.868566 7.256493 10.062363 0.7665199 -1.3052919 -10.933229 -12.79117 -10.876653 7.473216 4.4141855 -3.785931 2.7624002 -3.261623 4.6054015 -3.3157468 3.1570168 2.9277263 10.849932 -6.0324335 1.2551544 -9.485017 -0.029443923 7.2021112 0.5316789 3.7178807	Etravirine is an aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral agent. It is a dinitrile, an organobromine compound, an aminopyrimidine and an aromatic ether.
71296218	6.896693 10.759986 4.798534 -14.023684 3.9332595 -11.007137 -5.738129 11.991172 -10.183379 7.0413127 13.540786 -14.394049 1.7076598 -5.183751 -2.479209 -8.70814 -3.0014038 10.143014 -18.203262 -0.3550302 -12.621017 -8.792021 -1.845222 -22.966354 -7.109972 14.68058 1.8409109 14.518343 -11.58969 -10.538956 1.7131207 -9.564403 -1.9291629 11.016919 14.1009245 11.61392 -7.979422 24.80475 -5.1996293 12.636991 -5.3936715 -16.843164 -1.7157111 -4.6170053 -18.28625 1.1479414 -3.0906367 5.1864448 -2.7716744 10.023168 15.617923 6.6444607 12.175143 10.482917 10.609536 -13.671015 3.1529818 -2.0527215 -0.7855651 -7.3523684 -1.8823726 -20.021008 3.7210577 22.360643 11.888245 1.627923 0.049375862 -3.1390543 6.5833497 -5.0369015 -0.36244285 -2.6100526 -9.987752 9.934953 -4.452801 1.9500496 -4.4270597 9.741625 2.5135958 2.8966498 -12.671715 -4.669441 0.9390579 12.079332 3.0271955 -1.3497394 7.882309 6.3567696 22.364004 -9.9679365 4.3881984 11.273041 10.272053 -3.5662413 -0.15822072 -0.024311602 4.91887 -0.18801898 10.003004 14.183 11.511123 9.7551565 -9.551489 -1.7783859 -16.012806 7.456808 2.4433029 2.7999845 8.119761 17.236778 -11.224747 7.9592037 -14.783027 -2.9174767 4.9858584 -0.8227575 -5.0121765 5.988893 12.235619 17.168695 23.328081 6.466115 -15.449801 0.11319199 9.27695 -27.602247 14.782185 21.40152 2.3060713 12.609599 20.981869 -11.445912 -8.014908 8.508601 13.605386 -5.688527 10.377186 3.6305645 24.852684 -1.1611121 -10.071786 1.7653971 1.6025921 10.412532 21.047165 -28.039125 -8.016246 21.79367 -15.621545 2.015345 6.8486004 0.022346586 -13.707633 4.1957016 -9.372494 6.6705346 10.409801 20.305952 26.691069 -1.7082254 -17.781483 5.6726236 -11.694004 -14.067037 14.996516 1.141841 11.2304125 15.8125 -10.637016 12.747728 7.7327204 18.487553 -2.1780674 -0.1038477 -5.60937 -2.2373438 26.70764 10.566099 -19.212732 -24.688677 1.2511698 4.0018606 -9.622146 2.284001 12.789916 8.289015 -2.7035348 -0.11214406 10.712436 16.665491 4.615695 24.443727 -5.0321984 -1.9818152 -2.193549 2.6943922 2.70323 11.571867 7.6386633 1.9499426 -13.328919 -2.7838142 7.552783 7.564057 4.429161 -12.394232 1.349608 0.8862095 2.8797307 2.23129 -7.332451 -2.3224401 9.300654 -16.095495 -0.72872585 -1.197535 -11.479227 -2.5084527 17.262758 -5.947853 -7.1613865 9.914086 -9.24269 8.615638 -31.859713 2.418551 -9.406389 -0.36973706 -12.613666 13.8703785 -1.1715283 4.5185223 -9.990414 -7.831943 2.4552908 -1.1252742 20.60002 -0.7172229 -7.982903 1.0957915 -0.41043073 -6.036851 6.689848 -6.8044753 9.310102 7.440864 3.2698326 -4.6546636 -6.249705 14.610833 11.178174 -1.5592234 -0.8045046 4.328185 2.83982 -6.092451 11.205276 -13.57072 -12.640395 -8.106218 4.6678185 -9.587657 -1.2619284 -8.495888 11.443738 -0.9645457 1.9550145 -11.154083 14.918877 -7.0467553 -8.991173 -5.9416356 3.5057807 2.1145122 3.3343284 21.201624 -6.4059863 -9.210695 13.495696 -6.192825 -7.2187877 -2.464369 -7.0860777 -2.8151696 17.466805 6.700123 2.8200622 -1.9730564 11.730373 10.29627 16.744633 4.986978 11.062617 -2.1977198 6.7675467 -11.971921 7.2190647 1.4554291 8.444196 9.441783	N-eicosanoylsphingosine 1-phosphate(2-) is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as eicosanoyl. It is a conjugate base of a N-icosanoylsphingosine 1-phosphate.
25201352	0.23309642 2.75394 1.7821745 -2.434021 -2.9475977 -4.9458885 -0.11216399 1.2173469 -0.62141937 1.5388048 2.4012177 -2.4206014 -0.2715895 -1.2680967 -1.3032908 -1.1131713 -0.5633056 -0.10770267 -3.7196002 1.3649434 -3.1691575 -4.02528 -2.122984 -3.0814602 -1.9010391 1.0602701 1.648634 2.1971586 -1.2948469 -2.8026571 -1.139096 -3.033437 0.1466513 2.0198166 1.9806424 2.7066634 -0.97375774 2.6083057 -0.57262856 4.547247 -2.357962 -0.45919394 0.49629852 -0.43428895 -1.6410303 1.459107 0.2960378 1.2069725 -1.8224126 1.811692 3.4678564 0.6421491 0.914135 1.6025093 2.318304 0.5260471 1.1783301 0.46373433 -0.8240352 -0.63218075 -0.054149903 -1.6914052 0.7749901 1.449733 -1.4948975 1.1668153 2.245598 0.16702862 0.63340074 0.4553771 1.5984589 2.9225845 -1.8608997 -0.4254557 -2.0425746 -1.2057886 -1.7470881 -0.030054502 -0.6064953 1.3627304 -2.277401 -3.1169758 -0.84866256 0.61773 1.627219 -2.252337 0.47934455 2.649214 1.5068628 0.9800832 -0.30945224 -0.436818 -0.45194423 1.5289642 -0.84423447 1.9405018 1.2117636 -0.55518866 -1.965015 -0.2243142 2.0586016 -0.2579584 -2.7637324 -2.732947 -0.98527926 -1.5552695 -1.9081824 0.6944093 -0.04627495 1.5155374 -0.4497248 -2.1859882 -1.1613916 0.06809939 2.4808109 -0.742715 -0.10731667 0.5825314 1.3828278 1.5161264 1.3665962 -0.108537555 -2.8150842 -0.81140625 -0.11666061 -1.4975339 3.0318248 4.1064763 -0.3605798 0.6499218 2.1607225 0.9674725 -3.4139824 1.9430599 3.4139245 0.78884774 0.6741242 -0.030493513 5.7174444 0.034031063 -1.0423181 -0.22355458 -0.1014567 2.9285114 4.1665225 -4.2442737 -0.81317836 2.126972 0.07950715 0.9083935 0.27938548 0.57666725 -3.2067745 -0.6444756 1.3040183 0.96008116 4.249501 1.699788 2.2713814 -0.3014053 -3.599721 1.0743285 -0.5118648 -2.8778062 -0.060378794 -2.831291 4.2607293 0.9161594 -2.6390817 1.0503744 -0.3187881 2.2880285 1.2754893 -0.5062045 -0.6195514 -0.68410844 3.9584117 3.8793664 -0.9355972 -3.4090054 1.0886775 -0.69471467 -3.3801274 1.5478218 0.49769098 -0.48156607 -0.95491964 0.89780784 1.3751236 1.2313548 2.3465645 3.5365431 1.4472879 -0.6558645 -1.5338103 1.1480365 2.7498434 1.1378502 -0.62934417 -0.9078082 -2.6272786 0.20438653 1.6021093 2.5914023 0.48290396 -0.59572464 1.3423148 1.0084227 1.9730158 2.2095256 1.0509485 -0.68933886 -0.28724834 -0.33553708 1.7221812 0.20648229 -2.6414115 -0.56633574 2.3855245 0.25723097 0.0024756715 1.593832 -1.7301003 2.0659995 -3.8771746 -0.4249045 -0.50129116 1.6678118 -2.478959 1.0757854 0.29618752 1.5509061 -2.1235561 -0.26584223 1.168506 -1.0724069 1.5825585 -1.2100393 -1.4599226 -0.84764713 0.9292741 0.31074238 -0.9549421 -0.42185086 2.2725425 -1.6286438 -1.0271646 1.0766789 -1.4862984 0.5442561 3.3935196 1.3247882 -0.9327708 1.6876404 -0.5060714 -0.6804176 1.4173334 -1.7040464 0.44381374 0.21173689 0.5355575 -3.0541508 0.73500186 -0.4321996 0.027956903 0.68767834 1.3417497 0.12696815 2.2059648 -2.9029129 -0.13630113 0.9986522 0.5375618 1.8398309 3.8559752 2.1563253 0.24987726 -2.1686966 -1.1179014 0.0006008148 -1.3925859 0.18083587 -0.96773213 -0.48945302 2.9622822 -1.10654 -0.4001924 0.3121932 2.1203923 0.70241797 4.406526 -0.313825 3.3137085 -2.5871015 -0.6908244 -3.19602 -0.86302555 -0.028502584 3.5388613 1.6832857	(R)-2,4-dihydroxy-3-oxobutanoate is the conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-2,4-dihydroxy-3-oxobutanoic acid. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoate.
129320424	0.81247115 4.4159594 -1.5775571 -1.9077718 -1.2631629 -6.9204426 -0.6192446 4.1576867 0.728337 3.7641623 3.8419943 -7.437183 -0.8371397 2.5838962 -1.127235 -1.7710385 2.2708278 0.14315844 -9.585185 4.418712 -5.1788816 -6.3112125 -7.1905947 -5.1549416 -5.1871634 1.7360358 0.10524991 8.201464 -2.1345024 -3.578182 1.6735154 -3.11787 0.39059746 5.4285417 7.109622 2.9565554 -1.6301075 5.4981537 -2.9579055 1.3775636 -3.9932802 0.47897482 -0.5739996 -2.3140037 -6.734626 -2.1785553 2.5580525 0.058398902 -0.9213141 4.49848 6.189759 -1.091618 4.04279 4.5180736 4.220444 -1.7561907 -0.36780852 -0.24266843 -3.0537148 -3.18835 -0.08696361 -6.482803 2.0382602 9.354091 -0.5903567 0.4326867 4.020598 2.1839795 3.8807273 -0.9538262 -1.0435915 3.3971715 -6.395843 2.032944 0.821828 -1.6812711 -6.240437 6.5331926 1.9600655 3.356381 -2.8281758 -1.9413381 -0.5411235 3.3658686 0.09745589 -2.5400567 4.5807633 0.63256586 9.397885 -4.2418265 -1.3876657 1.4992557 1.7618828 -0.3968048 -4.6739464 1.8342248 3.4623833 0.046496645 1.4452548 0.31517065 3.752871 0.79782414 -6.897559 -2.1590412 0.28510216 1.0791059 -0.6674347 -1.6520416 1.5901496 6.4406056 -4.2738385 -1.6646527 -4.170878 -0.2091433 4.784652 -1.6948274 -1.1122712 1.3539408 4.2700343 5.055757 4.866844 2.5216172 -7.4467797 0.14970574 2.842856 -9.090628 8.785195 7.729851 -1.2486475 4.6886764 6.6204376 -0.49276426 -6.4819555 4.661694 8.341844 -0.048662268 6.3938212 2.3774042 9.672152 3.9673896 -1.7341139 -0.45698926 -1.3247081 4.9533205 6.8928347 -8.025571 -2.1279435 7.1878934 -6.659216 0.20270862 2.3658867 -0.48568863 -9.221416 1.0898721 -0.42752954 1.0017645 6.9009514 5.1825733 7.8636556 -3.1656199 -7.7027674 1.3336759 -5.9044642 -4.1012826 1.8590176 -3.0291102 9.615305 4.615906 -5.816665 -1.2922261 1.8827919 6.532512 3.3747663 -0.16850817 -3.6121178 -3.3862493 7.4807825 5.85452 -3.681579 -3.5589862 -0.42549142 1.1351637 -5.0118713 0.50221246 5.11384 1.739949 1.2395203 0.12235378 2.0371375 2.9472628 3.612992 6.0264516 1.6523097 -1.4177175 -1.1339906 1.6970247 3.8616586 2.3739567 -0.47878596 0.55268466 -4.7480407 -1.9454137 4.433363 7.0266833 2.2011251 -0.31809366 1.436125 0.34939516 1.9489874 4.116349 1.7154958 -2.032116 -0.41271397 -3.9629524 0.20094782 1.8339667 -2.3380766 0.13236053 3.9001315 -1.0929148 -2.0395334 -1.515924 -4.315739 3.157187 -6.821043 -2.6297104 -2.3574808 1.9006349 -3.7934499 1.0476092 1.3043758 2.2668562 -2.6432972 -0.3475204 0.43208492 0.21011704 4.592987 -0.8180365 -2.776872 -1.5731761 -2.415439 -1.0749735 -0.775476 -0.35375336 3.9303322 -1.3669808 0.003137961 -0.9315419 -2.2924309 -0.44523305 5.3156815 1.2395759 -1.2200038 2.35971 -1.0669686 1.2025325 2.5422997 -5.787063 -3.0660205 0.26032776 -1.1507573 -4.054217 -1.3130587 0.041171744 1.1977198 -0.63546705 1.5379328 -1.6497165 3.0485733 -1.5831516 -0.6909001 -1.9053364 1.8709573 -1.3317099 6.5185175 3.73428 -0.55545855 -3.2349217 -0.034277324 -1.0732576 -4.1787558 -1.9158816 -3.2985213 1.7225183 4.4718165 -3.8366706 -1.3005767 -1.5108254 5.28055 0.92481285 4.279638 -2.2144046 5.8079534 -3.0129495 0.24372888 -7.288911 -0.6203015 -0.7013495 1.7966367 5.6514597	[(3S)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl phosphate is a butan-4-olide that is (5-oxooxolan-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is a monoalkyl phosphate, a butan-4-olide and a beta-ketoester. It is a conjugate acid of a [(3S)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl phosphate(2-).
5288473	-1.6212778 3.4802265 1.3201073 0.7848157 0.59631425 -12.633806 0.3044307 -0.24584219 6.276656 2.7225277 1.187175 -3.8176985 -5.244316 4.9618826 4.1514425 -2.241779 1.9532819 -4.0238724 -13.275167 6.7643633 -4.6243076 -7.41986 -4.7559943 -3.220618 -4.254154 0.0678875 0.47642043 3.592204 -1.4539697 -1.7488021 -0.1941656 -0.40630162 1.1898268 5.854555 7.5877466 1.2960873 -3.2774556 5.317766 0.25965703 -0.99007165 -5.368827 1.7480222 0.60008967 2.2402215 -2.6146338 0.00066667795 1.3369135 1.9352959 -1.4307301 11.144721 3.1062856 0.066679984 6.4754767 1.4888997 5.505495 2.0174255 -3.99297 4.951051 -2.2989125 -2.1545737 3.0274315 -3.910338 0.043136995 2.7453694 -4.578036 0.05953884 2.0042071 2.4484015 -0.08397877 -3.1643472 1.465465 1.3119992 -2.5570266 1.6890438 -0.03499677 -4.3025618 -8.364059 7.2159157 1.1968358 2.8055952 -1.85342 -4.2274895 -2.2482836 1.804399 1.5992837 -1.0273293 2.3302004 1.9424224 4.3135843 -1.2782142 0.046068925 -0.8969931 -2.0992062 1.8489082 0.17235927 -2.3209422 6.4403667 0.38053933 -0.7339489 -0.5985916 1.4934521 0.50139815 -7.608673 0.72018576 5.138436 1.8000264 -1.3539981 0.55012524 1.7444959 1.2133282 -6.707265 2.960233 3.2488651 -2.1696134 6.4972396 -4.150757 -1.6035154 3.0792572 3.8211265 6.3206706 5.6430297 1.6149515 -6.86605 -4.302902 3.7217329 -8.028006 8.073111 2.6655238 -5.6686883 4.121914 0.36202973 1.2224615 -4.2389855 7.8916807 9.325141 1.8841648 4.9658227 -2.385411 6.832452 6.323589 -5.31328 0.14155145 2.1414723 0.9505542 12.282835 -2.346209 -5.245577 7.599869 -5.4384923 0.63782537 5.850764 -0.31056497 -2.2379403 -0.26345015 0.026619516 3.647162 8.921975 3.4538388 9.070458 -1.6071274 -7.6554313 1.0463731 -5.0528364 1.186876 2.1592443 -1.4343514 13.897857 2.264853 -5.8506007 -0.8524039 5.693688 6.078264 4.7336574 -1.1032184 -1.7645346 1.7353542 7.1533647 7.2273374 -1.1154747 -0.47787774 -5.3087044 3.7896652 -5.2842875 0.28574163 1.2114147 -0.43081135 2.282329 -3.5549965 2.314521 -0.40308052 4.218285 3.8355937 2.5222926 4.2591705 0.30458736 2.2962022 2.9036062 0.95895046 0.14620194 0.21335419 -0.4490776 -3.1315017 4.734203 6.8868904 3.2434423 1.0205134 -1.326998 0.97528666 1.0569474 5.7065363 -0.117665306 -0.78884995 -4.5665913 -1.4211247 -1.732365 3.6878257 -0.8398347 -0.80561554 1.203394 -4.032836 -2.739741 -1.3873097 -1.6584078 5.306443 -1.3909695 -6.365791 -3.941555 2.8768034 3.351329 2.2501004 0.833571 3.4065826 1.8381003 2.5474238 -1.7502449 -0.07343562 6.575572 0.1079257 -8.054852 -3.072236 -2.154196 -1.6882449 -1.0554236 0.32896394 3.1431541 1.6385012 2.5939684 -4.2425637 -1.9770106 -1.6031946 1.1048319 2.720856 -2.8308144 2.6237738 2.0852973 3.5685666 0.15688759 -7.512967 -3.0799823 1.9034588 -3.1853156 -3.2126553 2.355483 0.5445328 0.12505329 -3.7859724 3.172376 2.757643 3.3933413 0.9778457 0.5531759 -0.43771434 -0.53889513 2.5706916 8.846543 6.5373864 0.015096953 -4.096285 4.5460224 1.6493666 -0.96506286 -1.8617322 0.23894173 1.6975511 7.1958385 -5.9379582 -1.0276206 -2.4216394 7.528478 2.6737366 3.834865 -4.2508154 9.840267 -1.28697 1.3410358 -6.953383 -1.1916237 -2.078731 5.453086 2.2207851	D-galactose 4-sulfate is a monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 4. It derives from a D-galactopyranose.
133052557	0.5885976 3.6923366 0.31804234 -6.634785 1.1395483 -6.622613 -4.453203 5.840285 -4.0630436 3.1216123 5.7746377 -9.577715 1.6619067 0.9928135 0.94512963 -3.7914994 -0.0301556 3.936203 -10.051158 0.96631885 -5.053878 -4.9394608 0.50433034 -13.900364 -1.0499082 4.3083196 0.17703226 9.495308 -5.816964 -5.7305956 0.85265595 -4.5903034 0.97824633 5.911903 4.3084393 7.105483 -3.0806122 12.057372 -0.62454355 5.9590926 -3.2471986 -3.6483028 0.7751531 -4.940178 -6.9842453 -1.7946451 1.1494031 0.8483796 -0.14583686 6.9037313 8.458446 2.2716436 4.687093 6.781351 3.3752558 -6.247928 -0.39859754 -4.0255413 -0.41674808 -2.404913 -2.9136567 -8.395912 -0.64753985 10.7253 3.482251 2.176137 -0.47485194 -1.4727144 2.4338613 0.037018053 0.9714596 -0.968874 -5.0185337 4.7832656 -2.9510083 -0.8527825 -4.1243076 6.782196 4.5474315 4.1792254 -5.090617 -3.5694335 1.0092474 5.6237125 2.110611 -1.2847638 1.5815868 1.3625411 11.601723 -5.1235685 0.7439382 3.4828959 3.9826758 -0.067306414 1.265602 -1.1270064 3.5668464 -1.1396291 1.4548804 4.980693 3.8602188 0.99465394 -6.432233 -1.5729077 -5.221559 4.937034 1.2452581 -2.0601733 3.440542 7.915711 -3.7969804 3.1989663 -8.274699 -2.2197502 3.92957 -2.393549 2.02754 4.5426416 5.3533545 10.039753 9.000199 2.4379394 -6.632183 -1.8606763 5.562409 -13.746263 7.9649973 10.636906 1.0369076 4.9552207 10.974964 -4.02887 -7.905186 4.8280306 8.453006 0.5749192 2.6301563 1.0091119 12.78482 3.2026494 -7.190989 0.038308956 -1.8255074 4.331475 12.302763 -15.993961 -4.9816875 8.323131 -8.38061 2.9337974 5.162894 -2.1116543 -9.946216 2.6386693 -3.9226286 3.420527 6.95454 7.4177613 11.637117 -3.4311311 -9.3551035 1.3816543 -5.365065 -7.217874 8.166568 -1.1564745 8.443713 9.722013 -6.36317 4.4068933 4.1758113 7.5314016 2.118273 1.4638565 -0.9538419 -1.6198362 12.752765 5.773919 -12.009187 -10.116802 4.6118526 0.1367107 -7.2234755 0.27975518 6.6481133 3.2191036 -5.4198184 2.1094356 3.3192208 6.937654 4.7791004 8.391734 -1.496602 -0.7179992 -2.320388 -0.0001680255 2.160878 5.5688515 4.0573792 0.6333212 -6.7391734 -3.9924853 2.1673179 4.809696 -0.072841406 -5.6500297 1.8324358 -0.32969785 2.9332702 2.8854375 -4.749573 1.7942111 5.1192517 -7.2375126 3.6944456 -0.07446383 -7.7178288 -0.45017797 7.139504 -3.602926 -2.0765688 2.1911147 -8.974878 3.2496285 -16.475666 2.1308196 -0.7508813 0.043835282 -4.8675976 3.8544593 1.0174633 6.6622925 -4.6802287 -5.1926107 -0.6077137 1.9962486 7.6638145 0.47394687 -3.172197 1.6357623 -0.48185387 -3.5653687 1.5853162 -0.86880696 1.7599611 -0.14813939 5.032286 -0.79185265 -5.474621 5.5340466 5.559676 1.510492 0.308562 1.076061 -1.9313881 -2.4623682 5.373278 -7.5032663 -3.7687337 -6.4893947 0.9032027 -6.0108185 -2.9647872 -2.5037186 -0.20792042 0.10362978 -0.24901217 -4.7930446 6.302528 -0.4316212 -2.953719 -4.304193 2.0222769 7.5488033 4.4203525 4.285491 -2.6828032 -1.1998913 5.22411 -3.384465 -8.303615 -4.2844048 -4.27037 0.24076755 8.128537 0.89769626 4.462864 -0.9881464 6.932833 3.980744 8.6166 2.1208441 7.2225575 -1.686359 3.292965 -8.496379 4.896953 -1.2050387 4.013288 7.1586394	2-acetyloxy-4-pentadecylbenzoic acid is a member of benzoic acids, a carboxylic ester and a member of salicylates. It derives from an acetylsalicylic acid.
91848494	-4.3302526 4.919391 3.149354 -1.3467542 0.22270156 -17.707182 2.5754032 -0.5343431 10.144278 5.0509367 0.5163366 -4.4139023 -7.5182085 2.7642643 3.9453907 -2.4074438 4.6916957 -9.178968 -19.858343 9.669314 -5.156581 -15.044542 -10.742023 -5.0639544 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617393 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595086 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.9049537 14.186151 -0.5808969 -3.0627902 9.9293585 -2.8913121 -2.9763758 5.295415 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.73344 2.7231889 -1.0762532 -6.2655973 -16.314526 8.685466 0.369962 1.9157405 -10.247925 -7.2239265 -6.17113 3.329178 5.955973 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808044 5.7734475 -2.5149 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.7238172 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.809711 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.449718 -16.368689 15.8217125 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495876 16.566536 18.387375 2.8825078 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.723294 15.540552 -11.714751 1.1873177 6.5641 3.5770504 -9.853014 4.902051 1.4287064 3.3106437 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425165 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362548 -1.00543 -3.1164181 -0.67112315 14.408908 14.058927 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.3436012 -6.5368366 3.6730022 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643165 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312785 3.638443 -0.9649143 -0.12975755 0.62351745 0.07905784 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.309842 -1.2983152 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.289482 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583958 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668486 0.24321531 -0.25755033 -3.5729966 6.99037 1.6737344 1.9168664 -5.8396072 -3.3745105 -1.4571345 3.973185 3.4465542 -5.3188143 5.2616005 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078837 1.0527058 0.23906723 2.2504826 2.1759374 13.155514 12.069633 -2.3361025 -5.8275046 7.0811357 6.6582236 -1.592915 -0.84872264 3.4923239 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.351645 -6.742078 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.147005	Alpha-D-GlcpNAc-(1->3)-D-GlcpNAc is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides.
9543319	2.62042 4.296364 0.87815034 -2.8767297 -3.6299078 -6.655422 -2.0480704 2.3778124 -3.8496652 4.6294513 5.934094 -3.3222408 2.687919 -2.071626 -0.3537383 -4.5696564 1.6002375 0.22063859 -5.2150836 2.297213 -2.1262767 -4.598 -2.2541354 -4.0476136 -3.6349335 1.0350332 3.8550272 5.684326 -2.8902857 -4.981481 -3.4451733 -2.9841297 0.051089678 2.7518327 5.2908072 3.2700143 0.044410016 1.5508296 2.0906599 6.0220537 -1.7111171 0.0797912 0.4053459 -0.6224134 -2.4541028 3.027201 0.085691966 -0.83983266 -3.47895 -1.121357 5.691029 0.7464597 1.4394968 2.9499452 1.6119139 0.94133353 -1.099299 -1.2049565 -0.60702467 -1.0884861 2.2121942 -0.49010795 -0.5794796 0.8609978 -2.8306873 3.7173276 3.081329 1.6699618 2.4131916 -3.0608206 5.032173 3.0870957 -5.7124667 -2.1131082 -3.636071 -2.1914454 -4.7186804 0.47676933 0.7590641 3.7407298 -3.2548435 -4.31448 -2.1075392 2.751412 2.424673 -1.9568024 -3.713781 1.0443155 0.1614264 0.79536545 -0.26375246 1.4553336 0.53663695 3.0634654 -2.4439166 0.52805793 1.1848338 -2.736152 -3.22041 -0.5022594 3.6808674 -2.0005832 -2.803659 -2.5796957 -2.1570346 -0.4846904 -1.1712365 -1.741174 1.2782799 2.0340102 -1.0063665 -0.8219781 -4.477662 -1.1846833 2.5100925 0.08273829 1.0232302 2.472445 1.6904277 3.1638336 3.4654667 -3.318536 1.3026122 -1.3815589 0.9321954 -4.469521 5.005423 4.371093 -0.75095284 1.0151374 2.9348454 -1.191358 -4.0988655 2.9072385 1.9619921 0.22682679 0.17504749 -1.352541 6.501267 1.6080278 1.7115077 -0.692543 -0.13994937 3.5650046 4.57214 -6.081801 -1.6087573 3.773935 0.5029258 -0.90674084 -0.71466917 0.1296774 -2.779126 -1.4555283 2.5921707 -0.15428472 2.5869837 1.3494111 3.2795296 -0.75285465 -5.88446 3.3806558 1.5384848 -2.6604893 2.3207579 -4.0368705 3.9792843 4.3929763 -3.180249 -0.11015381 -1.5613391 4.423342 0.9688382 1.1354698 0.2586891 -0.17412308 3.6159585 2.9984756 0.5294638 -3.626771 3.7902606 -1.8615843 -4.742653 -0.6918229 -0.16544086 -1.3529264 -5.0190625 0.57809913 0.75255835 1.0840089 4.785102 4.8718815 2.6808195 -0.4166509 -2.4409156 2.9858744 4.9865527 -0.09370379 1.4466463 0.016447721 -3.5082264 -0.75426483 0.55566573 2.7930799 -0.8144799 -1.5867976 3.3646984 -0.09616428 4.0631714 1.4869432 -0.53101903 1.7770547 2.2098122 -1.4191163 4.470462 -2.5242405 -1.5623555 -3.4153688 2.3412511 1.1747961 1.2364293 3.4445162 -4.3680034 1.8542687 -4.0809536 2.395992 -0.5142874 -0.21988004 -2.3556716 1.5870994 0.062427297 2.6255124 -1.7806703 -1.1324174 1.1102473 -1.2014302 1.6642929 -4.0542674 -1.946013 -2.6448624 1.2313857 0.22393186 -1.7197083 -1.2896019 0.36363965 -1.0971367 -0.9468442 2.5879831 -1.5563432 1.6145488 3.6778748 1.9058367 -0.8712317 1.9579477 -0.49696642 0.2961196 3.4529288 -1.7524593 0.75262713 -3.159243 1.3438295 -4.5695105 -0.7557556 -2.7333012 -1.787165 2.2882473 3.1880684 2.5053566 2.9042716 -1.5399897 -2.445821 0.7362141 3.616755 4.321472 -0.6789427 0.85020757 1.7957779 0.95925015 -1.3012565 -0.5622037 -4.3548036 2.5509472 -1.9048584 -1.5748787 0.9965136 -0.043442965 1.149364 -0.19646528 0.8168925 1.1574088 5.642756 0.3205105 0.27946615 -0.84130526 -0.2930482 -1.3692235 -0.27215612 0.9670869 4.340921 2.1894538	Cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate is the cis,cis-isomer of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate. It has a role as a human metabolite. It is a conjugate base of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and a cis,cis-2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).
5352715	8.759338 7.6919 0.8442591 -10.032656 -4.4283075 -4.4342194 -9.228023 4.3878016 -8.442725 9.208118 16.946714 -10.381305 7.7638702 6.572515 2.9295192 -7.835023 8.377653 2.970376 -13.805664 1.2926456 -2.6788058 -7.7719445 -3.10962 -11.978884 -7.952949 3.8399162 5.525227 19.53299 -6.190398 -10.687671 0.009161108 -1.404252 -2.4446692 6.3294024 14.922654 6.039511 0.6165929 8.196371 -0.19359432 4.5768976 -0.49196756 -3.7131135 5.1815495 -7.1171026 -6.1025586 2.4200974 -0.9081465 -0.65570503 -1.1151835 2.7107277 11.120026 0.33822423 3.069544 6.4170065 2.5246422 -1.5497687 -1.5875651 1.1138018 0.27359685 -2.9183857 3.2384 -7.2404194 -2.339436 14.451193 0.94950247 2.9125993 1.506574 1.1011074 6.755724 -6.5691 4.3487506 -1.0155278 -12.174408 1.0942627 -2.8676426 -2.0655115 -7.048774 11.509372 6.5469503 4.8365955 -7.8512826 -1.9768798 -0.8262175 11.658793 2.3064249 -1.7651193 -2.5444329 -3.357591 15.629289 -7.373051 2.405608 3.289062 6.7195415 2.5794306 -0.41106468 2.5522902 2.6046016 -0.2695756 0.18012263 4.2738423 6.792374 -6.0271235 -7.6199894 -1.1542094 -6.357837 7.568511 -1.4580967 -4.3723807 3.0419202 8.542521 -5.43459 6.4820113 -11.933283 -7.354797 2.3630693 -4.6439943 -3.9186616 5.654168 6.9760776 14.368155 11.296794 1.2718763 3.178754 -0.9932886 7.7282715 -19.50906 11.346921 9.026555 0.1590058 10.4515705 7.9055986 -5.124078 -12.168779 5.823146 10.142015 -0.58865774 2.674059 2.0947728 18.498497 9.2157 -5.9235983 1.2397956 -0.77605945 6.6848083 9.17526 -23.050179 -9.109202 10.70297 -8.103755 -1.4857529 -4.59679 -0.8937804 -12.197769 5.755949 2.248322 -2.7871013 2.4648185 12.269332 16.541092 -6.496287 -11.664565 6.4800167 -4.852897 -8.711857 4.2481284 2.0121965 5.97236 13.62924 -7.02624 3.2361295 3.4120927 13.915447 -2.5491812 5.1688385 -6.005501 -0.8853861 10.798636 7.886919 -8.91384 -6.8462944 2.460157 0.47862595 -10.69612 -0.4985995 5.5780587 1.8025177 -8.862065 3.0150058 -0.4538456 5.1148963 5.234558 13.787082 3.687039 -4.287195 4.878212 3.2435985 8.810166 -0.43769878 6.670863 5.145993 0.07826224 1.1051269 3.4198658 6.656108 -0.9939647 -4.386175 4.5088115 -4.3757463 4.1335955 0.29153535 -4.2982426 2.4766598 6.276299 -8.355914 5.545275 -2.7448928 -1.5171566 -5.851643 6.68639 0.7975504 1.6424283 7.0343604 -10.161623 3.5112107 -14.428343 3.8111901 -2.6507914 0.9392317 -2.6189327 7.0002375 0.3386023 4.624226 -1.4326127 -8.807824 1.8783945 -0.8781704 5.731159 -4.4060464 -5.8339477 -8.084896 -3.9447 -0.90066373 -0.2977765 -3.5032744 -1.8563037 5.180922 0.9451349 2.1790903 -5.8438725 6.6195235 4.3217154 1.9966046 -0.07935598 0.15780306 0.8782285 -2.674248 8.231678 -5.0997143 -4.0091767 -7.1100006 -1.6453677 -6.386034 -7.220754 -3.7730148 -1.6833315 3.6954608 4.9157596 -1.8886073 7.8451314 -2.6279192 -4.7941904 -5.375662 2.675154 7.739732 -2.3196712 7.167405 -3.1290958 2.8766007 5.5891976 -4.413739 -13.80554 5.4953256 -5.350844 -0.8215152 5.7033477 2.825181 -1.33362 -0.5993999 9.011074 9.547668 8.332639 4.321525 6.979952 3.0075116 -0.3692911 -9.518184 3.3173993 1.5868974 3.2054408 6.560601	All-trans-retinyl dodecanoate is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of dodecanoic (lauric) acid with the hydroxy group of all-trans-retinol. It has a role as a human xenobiotic metabolite and a rat metabolite. It is an all-trans-retinyl ester and a dodecanoic acid.
62672	1.0612274 1.3293182 -1.663819 0.98044115 -0.827253 -1.9593036 0.30060193 0.43386126 0.58155656 2.0461962 3.8086333 -2.8366127 -1.876122 1.1467568 0.8162229 -4.1597686 -1.6246642 -1.5053318 -3.0155091 2.1179605 -3.873098 0.95011944 -1.2100286 0.36020014 -0.63147265 -0.6373043 -0.10389075 -0.37377107 -2.478085 -0.6153966 -2.2991347 -1.5061877 -0.22063908 2.2614744 0.6567111 0.06322284 -0.81064534 2.3608944 -0.27725884 1.7959565 -1.2633152 -1.8349624 -0.6167761 1.5111055 -0.69140804 1.1952188 4.045849 -4.090646 -3.5738907 -0.2336793 2.3605564 1.0770342 3.5890727 2.9464786 0.9478784 3.1068132 -1.7158625 0.5207093 -2.7792697 -1.2648227 3.9002504 -0.43781686 -0.62146324 -0.72805667 -2.1921864 1.0257919 1.6281918 3.326652 -0.5345343 0.29713008 1.2470686 -2.3475008 -1.5831478 -1.5213603 -0.34174168 -2.5581312 -1.0722133 1.0687425 4.786115 3.3103733 0.7703237 -2.93742 -3.574366 1.5325751 -1.1144303 -2.4458764 -0.9302963 3.2765598 2.3719716 2.0542636 -0.38819754 -1.0154536 -3.7987177 0.47634614 -2.666664 2.2731361 5.40251 -1.6409769 -0.29777956 1.682581 0.1190514 -0.70709145 -3.7615137 1.3531612 -0.36144125 -1.3461621 -0.12600131 0.09643735 1.6778386 -1.0702906 -5.1061144 1.8363425 3.4118688 -0.7141664 2.775436 1.6836476 -0.1460385 -2.4003518 -1.5398067 2.3919716 3.4529493 -1.5145851 -3.7843618 -2.1917107 -0.3620324 0.2956269 2.3038113 -0.6882762 0.3594266 1.2836459 0.53871405 -0.5200101 0.13843915 0.27733755 0.2151472 -0.82552457 5.780809 -1.4635234 0.8556337 0.11286959 -1.9486322 0.062299073 -0.06525007 -0.6673183 3.6062143 1.6729608 -1.8731056 2.852887 1.4557621 -0.52321523 2.2222805 -2.5777526 -0.13559665 -2.1844354 -0.4589758 1.4016707 2.429928 -0.5748252 -1.2905298 2.4859426 0.5327019 0.09033105 -3.3310778 2.7029529 1.5275185 -3.541062 2.4577723 0.104031324 -2.6384609 -0.25629616 2.0933402 0.051049218 2.150701 0.25899413 0.3960448 0.6226306 3.1229248 3.7755144 1.5080584 -1.2490216 -0.19434245 3.4566176 -0.82610905 -1.8689553 -0.36132842 1.0517511 -1.0533168 2.0458136 3.9046233 0.39145058 2.6898153 4.075068 1.2851186 2.5891714 -2.8681793 -0.9044297 3.849042 0.17863776 -0.18927078 0.31763664 -1.774563 -4.7226353 3.7097487 4.5422964 0.90735656 1.0938709 0.65911484 1.4106113 2.364428 5.025373 -2.9562576 1.4497414 -0.75866216 0.80442256 1.8185169 -0.8587082 -0.3026185 -0.17708886 -1.2275299 0.25589553 -0.9938396 -4.3879147 -0.9203843 2.3636978 -0.8335345 -4.511339 0.9296363 -0.68308693 2.45257 -0.21399684 2.3512647 4.4978795 0.71671134 3.7085192 0.95884836 0.6507501 0.81952876 0.64567953 -0.34610754 -0.061655506 2.3190396 -3.5455365 -3.1623745 1.1460317 -0.6689798 -0.4576202 3.5107124 0.022629306 -2.4703898 -1.6336184 0.1262094 1.7743756 2.336887 2.6459198 -1.8419497 0.49934882 0.070657164 -2.6440349 2.457068 0.16503176 1.8846289 -0.28667933 2.3408737 1.2682889 0.3556813 -2.1486337 -0.28488088 1.1132593 1.4921949 2.4833539 1.979046 0.3621811 2.2308502 4.268559 4.953035 -1.7887647 3.40267 -0.55867076 0.18132219 -1.1311005 -1.7392412 -3.4058967 -4.5533113 2.6613235 6.092881 -5.2681894 1.3202424 -0.46167713 1.0721369 0.7889847 5.737987 -4.104612 4.6992245 -2.532385 -0.3404031 -3.4851758 -2.7668133 1.7305008 5.026816 -0.7389244	Beryllium sulfate tetrahydrate is a hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:4. It contains a beryllium sulfate.
70678947	-4.267844 12.063888 7.2908363 -0.7731149 1.1543679 -33.240547 3.673171 -0.90713376 20.208939 7.229976 -1.1802448 -8.892623 -16.155354 11.562427 8.57623 -4.858747 8.86013 -14.330214 -39.568886 18.779612 -9.2932825 -24.136412 -18.463928 -8.3810005 -14.873396 3.8199677 4.078723 9.825499 2.649597 -9.279811 3.903108 -2.8746984 5.2779922 14.4513235 28.222235 -0.29143608 -8.813287 16.569016 4.107551 0.054357 -18.743614 6.032628 -3.3705034 2.123704 -4.88139 0.7247015 -1.6059247 12.210549 -1.8656863 34.75042 11.527849 -5.1418347 16.617722 2.1667438 24.741076 0.30187905 -6.6762853 15.891826 -6.276721 -3.921891 7.053385 -12.3516035 1.4869891 8.966158 -9.844828 -0.6924182 6.8569965 7.024713 -2.0674648 -12.920894 1.3557428 7.9190297 -15.544533 7.2602205 0.49499127 -11.131505 -27.283438 18.784737 -1.8528385 3.394399 -14.093795 -12.0241165 -8.909778 4.4515395 8.773 -3.0805047 15.611398 4.6100173 12.811443 -5.7149906 -1.438466 -0.8709546 -0.9670423 5.0135655 -2.3771374 -8.744706 13.967676 5.5607476 -0.17267834 -5.9694796 15.676629 -1.0259122 -22.8587 -0.74269027 15.389559 7.115375 -1.4485493 3.6342704 3.2525878 7.288352 -11.9085455 10.62147 7.5755506 -3.9800594 24.17761 -16.081556 -7.5875874 8.282997 17.03631 13.596641 15.849508 5.631131 -19.751186 -5.9749236 10.351326 -31.863796 25.869995 13.11026 -20.513649 13.114323 -0.3128211 7.029053 -19.587711 26.696888 35.19664 7.697976 9.089102 -5.7182236 25.246046 22.367516 -14.280997 0.17155302 7.1181936 7.133887 36.644188 -11.903061 -13.296536 26.454912 -21.079193 4.0652075 15.262808 6.8750253 -15.92953 6.204955 -0.101821035 10.037412 30.579487 16.646374 32.391815 -7.040602 -29.882574 1.7035724 -14.258766 -1.0766201 9.801426 -4.3053575 46.693516 12.017165 -17.460888 -0.2501052 12.876538 18.354202 13.839843 -4.495586 -5.404446 1.4930711 21.097767 20.429619 -4.816025 -2.6725872 -18.057722 3.902948 -16.226309 0.19172786 1.8087102 -6.4786253 6.0054884 -14.068394 5.754754 -1.8744795 10.905268 8.811628 3.6938722 11.494828 0.988638 12.937096 2.865593 1.7599857 3.3722503 3.8293018 2.20296 -2.296801 9.141596 21.928215 9.108829 -1.7703949 -4.321014 1.0685029 -0.5301709 13.754017 3.5947714 -3.9065087 -13.005643 -6.6113977 -8.879056 13.567213 -3.7565732 0.69445366 8.374341 -10.8734455 -4.1194944 -2.3288624 -0.69250363 16.189568 -6.57964 -16.43922 -15.899363 4.85454 7.9633493 7.631824 0.49105912 4.1696577 4.9004483 3.3711977 -4.3945813 1.9483656 18.36044 -1.3175073 -22.879372 -10.028923 -5.9869037 -2.8359463 -1.1763096 -3.5604212 14.142032 4.5033894 2.3890169 -11.626365 -4.349698 -3.2123506 5.6326623 5.5077667 -11.244476 9.204592 11.661603 13.932433 -0.13073277 -24.546701 -11.252883 6.318316 -12.197142 -11.032271 4.775873 -1.5787054 3.2418573 -7.191827 12.074115 8.869688 16.299911 -3.1848643 1.8672647 1.4322644 1.5449557 1.4407021 25.63969 24.06691 -2.1745234 -11.434241 11.990638 10.71467 1.3855641 -5.1482134 3.3569992 -0.019419745 16.661802 -14.989323 -9.929455 -6.871859 20.31463 6.116508 7.6466317 -9.433797 28.774986 -2.1853864 7.5566397 -24.339281 -3.6749692 -6.255838 13.952485 6.415715	Alpha-D-Galp-(1->3)-[alpha-D-Galp-(1->4)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino tetrasaccharide comprising an alpha-D-galactosyl-(1->3)-beta-D-galactopsyl-(1->4)-N-acetyl-beta-D-glucosamine linear trisaccharide, the central galactoside residue of which is linked to a further alpha-D-galactose residue via an alpha(1->4) glycosidic bond. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
439840	-0.09189722 8.138188 1.3955823 -1.9635664 -1.3107971 -7.946006 -1.4834522 2.9220462 0.4919136 1.9401203 4.388311 -4.9948454 -2.2554986 3.1175728 0.12435484 0.08571585 0.19071336 -0.9695257 -9.956348 4.750612 -5.678756 -5.5369062 -4.037757 -3.5018141 -3.9290776 2.365975 0.7524153 3.0148642 -1.757718 -5.0430183 0.5983806 -1.9390668 -1.1086614 3.627096 5.6872797 3.4416409 -0.86770004 4.798132 -2.8024626 0.064972 -3.7292159 0.03707339 -2.2708693 -2.9783874 -4.407001 1.5552036 1.2738452 2.4205112 -1.4997659 4.2329426 5.0813107 0.67684156 2.7340896 2.2941647 4.3876634 -0.736154 1.7401522 2.3186266 -3.1722288 -3.745753 0.7306002 -5.3195887 5.483999 6.354541 -1.2891023 0.021887995 2.662228 -0.34492725 -0.08079623 1.1814106 0.6367444 4.4579873 -4.5127473 1.7839144 -1.7214353 0.7122941 -4.0494027 3.0464425 0.7583214 2.066415 -2.1378121 -2.994059 -0.025301412 1.137839 0.7959865 -3.0167818 5.4592233 3.1686077 6.6042566 -0.8000437 -1.1276772 -3.1061532 1.0460752 -0.14896257 0.8548352 3.6376886 2.7822454 0.46996713 0.054506138 0.58083045 4.714899 1.9772735 -4.625812 -3.634011 -0.23226012 -3.482951 -1.9466273 3.9053667 1.2529368 2.0742922 -2.8032606 -3.5560617 -2.9644685 -0.88589066 4.1461263 -1.7146726 -3.4490204 1.0013953 2.7788148 3.1244853 3.3914826 2.808314 -8.553642 0.7539963 1.5726852 -2.784791 5.159661 6.717077 -2.6348605 3.1193066 2.7405226 3.0802753 -4.469308 3.7314038 7.5986958 -1.5767819 1.2480881 -0.25903916 8.901324 1.4435804 -2.20154 -0.6790229 0.02400659 3.3725665 7.7039323 -6.7344317 -0.85551596 5.6911116 -3.6962614 2.0938697 3.2377622 0.6902275 -8.024266 1.233311 0.327647 2.5835238 5.492929 5.979222 7.0218635 -2.5502808 -3.9985998 0.11074236 -4.179551 -2.344554 2.1383967 -0.5442547 8.546853 -0.64194816 -2.2577894 2.6336765 2.1099672 5.9482846 3.2404833 -2.9627316 -3.0852747 0.36965066 8.577704 5.5770802 -0.83382034 -3.948841 -2.7869847 -1.2913072 -4.6742053 1.7281415 3.5081751 0.19469179 2.6422546 -0.8572507 2.8795793 1.3316598 2.6576183 5.003336 1.253081 -1.8706211 0.97020036 3.123641 2.4687448 1.1398387 -2.2919133 -1.4934781 -1.9873271 0.6857624 4.5499625 2.5653183 4.0555882 0.46564388 -1.8953743 0.15111072 2.008492 2.4535196 3.821254 -0.8125592 -0.9187727 0.7815919 -1.6291499 2.7516048 -2.1124516 2.4985294 6.1628313 -2.2136729 -2.6718209 -0.57118714 0.5060053 3.9605806 -4.3273215 -2.4376028 -2.985972 2.5567544 -2.6950226 2.1744506 0.80716884 2.5939615 -1.7749556 0.9143306 1.2257018 -3.7281373 3.311956 -0.30822164 -4.2843194 -2.6888223 0.042076852 -0.39259556 1.1047231 -2.2450218 7.0771503 1.0424172 -3.4677522 -1.8828561 0.42741606 1.6867585 3.4525917 1.6642998 0.44886327 2.862072 0.7914675 -1.0338354 0.85666937 -4.5671744 -2.019367 2.3548985 1.0014364 -2.391392 0.39619517 -0.6584958 1.9375889 -0.14648265 2.9987829 -0.8652802 3.2295396 -4.055546 1.798077 0.9806159 -2.0584562 -3.706401 6.938448 7.382062 -1.9097087 -6.115801 1.1716962 1.2459756 1.4102165 -0.63635135 -1.0750067 0.6387248 6.1672754 -2.897673 -0.7985938 0.24333146 4.5499043 0.8555765 2.531483 -2.8487775 5.692445 -5.495915 -0.24692208 -4.799053 -4.006782 1.4230199 3.5019162 3.4675362	D-arabinitol 1-phosphate is an alditol 5-phosphate and an arabinitol phosphate. It derives from a L-arabinitol and a D-arabinitol. It is a conjugate acid of a D-arabinitol 1-phosphate(2-).
20846129	0.7871962 0.25339782 0.5613724 -0.69043124 -3.6806939 -1.9674884 0.37420872 1.3859046 -1.0873647 3.559157 1.0994929 -1.1261065 1.6478773 -0.2967607 -0.38674197 -1.3500613 4.1950383 -0.21921581 -3.986815 1.0604695 -1.7912588 -2.896741 0.4744647 -4.0553956 -2.4810348 -0.31975183 1.6553416 4.035081 -2.3356962 -2.5866385 -1.0009569 -0.83604634 1.0578742 4.274611 1.5015786 2.806254 1.5971922 2.0537114 0.16887085 3.9295783 -1.1682341 0.77038485 0.8194637 -1.2812741 -2.341328 0.6134169 1.70282 -0.19601738 -1.165449 1.5612445 2.5089037 0.68883383 1.9860436 1.4612626 1.9315709 2.8662236 0.63951087 -0.38012573 0.11867996 -1.4610418 1.6466421 -3.5523696 1.5511478 3.524341 -1.0659744 0.32394868 1.9265572 0.34447038 1.2506387 0.87261724 0.7291782 2.2304037 -3.8028517 1.0712291 -0.25387138 -0.6184689 -1.762282 -0.21203353 1.5330224 0.97422165 -1.1464347 -0.52940637 0.41371202 2.3465273 1.5524652 -2.0094671 0.2715795 1.60789 2.0585322 0.38449433 -0.56021196 -0.04608026 0.73514676 2.4140162 -0.37219352 1.9303468 1.9136308 0.23641327 -0.2579221 0.0015064776 1.387312 0.055824548 -0.8647549 -0.89166707 -1.1864115 -0.26292348 -2.2698612 1.8628483 0.70139086 3.263975 -1.1675521 -1.5332825 -3.2879872 -2.0260696 -0.75798804 0.55121213 0.41315442 1.9974164 0.52182174 1.656228 0.15995173 -0.2534138 -0.49342954 -1.462147 -0.6488373 -1.7285818 3.2102385 2.8434007 -0.300236 3.5112374 2.0865202 -0.600756 -3.9513993 1.878938 2.235077 0.62339175 0.35412884 1.7521989 4.90011 0.74457 -2.6741917 -0.51751703 -0.5433274 2.2283802 3.5410886 -5.530449 -2.2141442 2.1303031 -1.3600262 1.6331561 -0.56817484 -2.2624214 -3.4616575 1.7861251 0.5080121 0.50775456 1.6728742 1.8274391 3.0818458 -0.46198666 -2.881296 1.1348461 -1.6927611 -2.0185208 -1.4549648 -0.6719136 4.7744837 3.8186762 -3.0505621 -0.65821004 1.1597575 3.349637 1.3387471 1.1345972 0.5196257 -1.3292059 4.3173323 4.360662 -1.8918154 -1.2031591 2.5359304 -1.9069253 -2.5934455 1.2378544 0.9928118 -0.04772386 -2.6301622 1.2445723 0.13654822 0.47100803 2.1417997 1.9060764 1.8914795 -0.99017626 1.6613247 2.0040412 2.3879285 -0.49664766 0.58482736 0.33506516 -2.4890409 -0.9133183 1.0235986 2.2515845 -2.3777666 -0.37411922 1.1044642 -0.2406153 2.1275487 1.4531591 1.8230615 1.0798378 0.81238323 -0.30110332 2.6049044 1.0783318 -2.7706726 -0.2849717 2.8381107 0.8825933 0.4042482 0.68973863 -2.3444798 1.6789424 -4.4797964 -0.5598206 -0.68223417 2.5101519 -0.25333303 0.47006992 1.7084945 2.2587495 -1.1625731 -0.6602597 0.37545684 1.2045377 1.565502 -0.60338867 -1.7075512 -1.8072481 0.6223211 1.7276675 0.46915713 -0.39826152 0.29852477 -0.90563595 0.21342342 0.05882384 -2.4674773 -0.26504305 2.6371832 2.572541 0.35838902 1.4516909 -1.5120988 -0.6126989 1.0791848 -0.68321526 0.06530331 -0.20532069 0.085563 -0.39814088 -1.4491026 -1.9377034 -0.260244 -0.14587972 1.9371063 -0.5212899 1.9909139 -0.71893466 -0.12339911 -0.40968502 1.3638546 2.1198072 1.947586 -1.3121539 -2.5719306 0.53719586 -0.81583405 -0.3907169 -3.4600925 0.5036562 -1.4501681 -0.5934649 1.077884 -1.1264408 -0.19761315 -0.7427034 1.7656385 1.6623156 4.364257 -0.5410518 3.2318618 -2.4058595 -0.85260355 -3.5236886 0.569963 2.344403 2.8740385 1.0874728	(S)-3-hydroxy-3-methyl-2-oxopentanoic acid is the S enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of a (S)-3-hydroxy-3-methyl-2-oxopentanoate. It is an enantiomer of a (R)-3-hydroxy-3-methyl-2-oxopentanoic acid.
71627238	-4.4604197 14.598865 7.339658 -0.24147603 1.1325824 -38.408386 4.2236814 -2.3050296 24.072441 7.248896 -2.77073 -9.705209 -20.974428 18.077642 10.965792 -3.9607227 11.472169 -15.91072 -48.42909 21.79558 -11.530767 -28.506123 -20.171791 -7.996871 -18.869812 5.5069613 2.2053585 11.410339 4.1850405 -10.323468 4.571162 -2.30321 5.2438946 16.529587 35.22553 -2.081847 -9.84687 18.95508 2.59174 -0.80634266 -22.828283 6.199892 -4.873803 1.5690202 -4.6624618 -0.29710495 -2.3810673 12.466822 -0.64287645 40.663837 12.550782 -6.0814133 19.096685 -0.44946444 29.427334 2.1424296 -8.914106 18.352564 -7.7170296 -2.3301654 7.064654 -14.194199 0.20671777 11.192972 -10.570619 -1.6836703 6.8425307 9.742368 -2.3738062 -16.43499 0.48442146 8.423406 -18.006208 9.783532 1.6916898 -13.225238 -31.835623 22.879627 -2.1592457 5.171888 -16.981827 -12.692504 -9.008573 5.310338 9.486328 -3.1882792 17.502953 3.540688 13.375108 -7.510917 -2.4298081 -1.8676775 -1.7270644 3.5264227 -2.7051601 -10.083956 14.905929 7.020308 2.266193 -7.7393785 18.166317 -2.9804664 -25.294733 0.085234605 20.338251 9.8444605 -0.6735341 3.3324442 2.4674459 7.0440917 -13.86813 13.123299 10.024837 -4.6662397 28.183952 -18.759827 -8.032442 8.93831 20.323553 14.178522 18.500502 6.708297 -22.081963 -7.1593933 10.549375 -38.431915 30.13505 13.7776165 -25.76442 14.223184 -1.5079694 5.901418 -21.902452 30.068707 41.5133 9.840144 11.031245 -6.943149 25.800228 26.517918 -16.89682 0.23876423 7.4897733 5.999512 40.584312 -10.250877 -15.835539 29.385012 -24.810398 4.5915165 18.140635 8.177385 -17.381777 6.8301215 -1.7422582 11.708686 35.105827 17.558151 35.721386 -9.294502 -33.17132 3.8171172 -14.489707 0.1770022 10.496436 -3.880265 54.446976 13.993137 -19.204548 -1.5191069 15.931504 22.359146 13.698936 -4.2887735 -6.2395844 2.5670562 20.29 21.196043 -4.848508 -1.8638097 -22.488253 4.3903675 -19.129776 -0.9036469 1.1542051 -9.088446 6.8212905 -15.924378 6.089195 -2.8025942 11.2568035 10.585927 4.3346243 13.81209 2.6697721 13.504634 2.5339289 1.269028 3.801122 4.1126437 4.0023932 -1.4434571 10.950761 25.815804 11.019358 -1.1188855 -6.819101 1.7227058 -0.7290242 15.73923 4.3064713 -4.9746985 -16.161358 -8.258875 -11.255828 15.293915 -1.8246136 1.9145529 7.65591 -13.226628 -5.1684523 -5.242329 1.5836958 17.599363 -6.9380503 -20.132341 -18.81379 4.104344 11.113193 6.945215 1.5390894 5.054614 7.433415 4.496593 -6.215366 1.4741304 21.974247 -1.4258604 -26.153173 -12.047978 -8.503653 -4.2086916 -2.8621874 -2.4832635 17.041737 5.948454 3.2826562 -13.836665 -3.8607254 -6.2916813 6.261823 6.0122876 -13.837957 12.530901 14.487336 17.37473 -0.4392489 -28.370417 -12.927852 9.398238 -16.491398 -9.982624 4.759227 -1.3526165 3.651074 -7.3892417 13.884042 8.610577 17.90503 -1.8766824 2.1197376 -0.08102861 0.722749 0.40607217 29.21983 26.839008 -2.2664418 -12.857763 13.016292 11.903873 1.9456803 -7.7261877 3.4235036 0.974073 18.052925 -16.50501 -12.731702 -9.998522 23.73194 7.3445997 5.2588825 -10.55541 32.807804 -2.9754112 7.527347 -26.496542 -4.0191846 -8.681819 14.317002 6.279777	Alpha-L-Rhap-(1->3)-[alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)]-alpha-D-Glcp-(1->2)-alpha-D-Glcp is a branched pentasaccharide consisting of alpha-L-rhamnose, beta-D-glucose and two alpha-D-glucose residues in (1->3), (1->4) and (1->2) sequence, to the non-reducing-end glucose residue of which is also linked (1->3) an alpha-L-rhamnose residue.
10316307	-2.1575117 8.42397 -3.2757447 -3.4891024 2.718935 -7.3816357 -12.32315 2.6985395 -2.571976 1.948529 5.1042457 -6.5442758 -0.46703342 9.945956 2.8500671 -1.6960173 3.778249 1.9059777 -12.244383 5.9608145 -6.3883896 -1.9330359 -1.3003297 -6.9948826 -1.6408639 0.31955782 -1.3147343 6.441549 -1.0678943 -4.957546 -1.1846792 0.2995515 4.744617 4.914832 0.9754284 5.043611 4.6305094 2.6212182 0.47944814 -2.2248185 -4.1056113 0.07673104 2.559384 -5.0355616 -2.642697 -3.1305785 8.205805 -5.6883774 0.22218928 2.4022293 6.0587506 0.015987888 5.5845246 2.9880486 -2.7234883 0.9492848 -3.7115853 -5.475998 -6.5157 -1.7794366 -0.47309604 -0.018623143 -0.6793385 2.2436345 -1.7654628 1.3819407 -1.1114008 2.0467055 -3.8121061 4.615479 0.5806562 3.867557 -0.46998295 -1.5369818 -2.4903162 -2.122285 -2.9529676 8.312143 10.272582 8.667368 4.322729 -4.0237756 2.2661726 1.2473173 -1.7669817 -0.77349395 3.4419498 -0.70476174 10.650778 -4.189299 -4.293699 -8.833632 -0.109204926 -0.60396856 0.8862642 2.6951122 -1.1025068 0.6446817 -7.3499064 1.7119081 -0.8723927 -5.3026047 -6.4000244 -2.1161246 4.7083035 1.8092725 1.1522734 -1.1105187 -0.16134337 3.6758285 -2.0863092 -3.77731 -2.878917 -5.798068 7.7611113 -6.33584 2.4573646 3.1121504 1.9029319 6.9192066 4.245711 -4.143997 -8.477527 -0.91046697 8.370608 -5.954636 8.833351 5.1683555 0.5249546 2.4006753 5.6321917 -0.6554813 -10.788847 3.9147925 12.553127 6.352637 -0.8781661 -5.916832 3.9307888 7.6981106 -3.1622913 0.7525381 1.4476887 3.974179 10.264517 -9.679805 -5.632761 4.7764797 -8.781993 2.4191308 11.235098 -5.706113 -12.361664 1.935412 -2.20194 -2.0027587 7.5239406 2.0707078 0.7571788 -8.475023 -0.2755984 -1.0424962 -7.986554 -2.0546353 4.032299 -5.587645 15.029202 2.6023912 -2.6108747 -2.3586562 -1.6000443 -4.1537495 10.908636 -3.314967 5.7309513 -5.4041004 3.9862382 -1.14364 -4.303045 3.3065522 7.4527593 -0.50327706 -5.184206 -4.3224454 6.5936604 -1.562872 -8.241244 5.207764 -2.3641694 -0.57242763 12.436603 -1.4475485 -1.6772263 -2.6649647 -5.4087634 -3.340606 1.8640394 -3.8584168 -0.8209423 -0.3503164 6.245201 -9.940748 1.7026789 2.647923 -0.035967156 3.927794 -0.71905893 -4.1032143 8.095935 3.2185555 -1.2738748 11.547857 4.743439 5.170625 7.34319 2.8730097 -2.3709168 3.7351732 -3.725033 -3.0305417 4.7546477 -14.276266 -7.1528625 -3.4670377 -8.201929 -0.9484272 7.956996 -6.7843833 4.9045644 -5.74155 2.2592645 10.77889 5.1061773 -3.5658088 -1.9451644 1.2219682 -1.0019066 2.8070686 1.6779374 0.36850712 0.14304453 -9.4081545 -7.172342 3.8271184 0.07666045 -3.4433274 7.1213107 2.0503814 -5.641833 0.7829291 4.1865616 7.7113624 6.3227205 -2.7314491 -5.149435 -1.3249143 4.836007 -6.0197115 0.7310847 -8.528146 -2.2121947 -2.8214126 -6.505883 5.950876 -8.536632 -2.7353442 -2.074296 1.0699798 0.62474984 4.723449 3.0908618 -0.7392461 1.685823 10.216133 14.614863 -5.1231427 3.7449684 4.4734635 -2.0097687 -1.4654734 -7.9024363 -7.4909244 -4.34705 7.4474893 3.8793697 -3.4489722 2.4595702 -2.4254453 4.1284623 -1.2329515 1.3908044 2.5483863 8.4781 -4.2134547 4.338859 -6.1298103 3.2781115 3.9127614 1.5615846 4.4595766	1',4-dihydroxymidazolam is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at positions 2 and 4. It is the minor metabolite of the anesthetic, midazolam. It has a role as a drug metabolite. It is an imidazobenzodiazepine, a member of monofluorobenzenes, an organochlorine compound and an aromatic primary alcohol. It derives from a midazolam.
91825621	-12.010404 20.245813 -10.145584 -4.359632 -2.3082612 -39.250618 -8.761587 1.4717501 7.004555 6.835769 13.830787 -29.870228 -11.587219 26.424635 12.7394905 1.5682862 14.207001 -3.8498855 -55.52387 21.77212 -24.000565 -36.650696 -15.176158 -19.643438 -11.219694 14.822933 -1.7067626 30.85808 -3.052737 -19.125252 3.0149379 -16.762102 16.40432 31.703289 26.135874 9.80536 -10.853726 12.868519 -6.3189826 -3.274374 -18.709873 7.776253 -2.666058 -18.009796 -6.627595 -13.671932 15.982639 2.2397149 2.834431 37.696518 21.033207 -12.127982 26.48156 12.231248 18.937204 9.822689 -19.377583 5.190059 -18.927364 -5.927716 1.4978704 -5.984658 -3.3172836 21.927704 -13.186712 -6.4758844 19.22282 23.982347 -4.6069837 -4.0203986 2.2758284 15.180676 -22.715895 -4.6479526 -0.017174378 -21.85331 -39.363453 36.56271 29.174026 29.813763 -3.4939787 -20.942957 -3.8222237 14.345905 7.6738696 -9.769382 11.326212 -5.536536 37.233635 -11.772282 -6.4925594 -14.596517 -4.896586 6.9190784 -11.086612 15.052092 10.213696 8.4678545 -14.61259 -9.91796 14.673909 -27.048641 -40.61633 -4.8752594 36.59874 6.420843 -3.760659 -15.570774 1.8053975 22.37951 -22.239126 -8.467934 -9.27081 -7.1325765 42.35694 -21.133862 9.531075 -1.2925315 19.59762 28.827866 22.7109 -0.55823594 -32.51443 -10.2033615 35.29719 -48.59659 46.203007 22.145033 -18.158194 21.819893 15.389297 -5.40959 -42.294178 28.601938 54.048367 21.976734 10.610639 -11.195785 32.95891 35.452084 -13.808049 -11.67631 -0.60800636 20.447376 47.419674 -25.416893 -15.469089 27.864075 -36.324986 1.2454737 23.005642 -0.63671196 -58.2498 6.045265 -3.050825 1.9735562 48.96988 10.151278 17.072634 -31.974375 -26.350494 5.427192 -27.52278 -11.85302 18.61983 -15.190158 63.85854 27.59917 -32.26141 -22.308592 -3.1512592 24.531895 28.292616 -12.635006 -0.8745079 -16.00796 21.548073 26.134907 -12.377633 4.9933567 -5.7286234 0.5586998 -34.044865 -16.335903 15.970627 -16.978287 -16.86592 7.8020105 14.850639 2.2853098 28.45815 14.397111 6.055602 5.768408 -16.46322 3.54655 18.495398 -5.998362 -1.7784332 0.9692618 5.4056096 -28.446873 18.992502 34.569725 7.271865 1.8128948 -1.584629 -7.824968 12.223671 14.431261 2.558194 12.575964 -1.5322984 -14.562725 12.209203 14.381445 -1.5965147 7.425715 -3.804628 -9.642984 16.909191 -36.56968 -17.565952 3.8206697 -30.799906 -22.846235 2.2918563 -13.666674 3.7392066 -1.6970363 10.571739 28.410492 12.277153 -4.108439 -6.243048 -1.1892108 12.666925 -0.6243729 -12.775516 -12.514144 0.2466833 -17.344847 -17.744026 3.7306132 5.9071617 -12.01338 10.655801 -2.0743773 -11.890856 -4.5640087 22.491982 25.109486 -7.404679 16.659851 -7.637306 14.6493635 18.131489 -32.049175 -2.545806 -10.235678 -12.226478 -20.089417 -19.154175 3.7842488 -21.971548 -3.8788702 6.503707 9.960754 20.407148 9.926513 10.732406 -15.63052 -0.22250229 30.844687 42.635986 -6.2219663 13.765174 11.007884 1.7075148 -3.5856345 -38.13754 -25.771402 -16.276827 25.082802 30.576939 -27.027723 -9.195576 -2.233199 40.693905 4.5205574 8.719177 -13.062605 43.413475 -13.409409 7.661191 -33.225376 10.6603 -9.067228 10.729085 18.11431	Chloroeremomycin(2+) is an organic cation obtained by deprotonation of the carboxy group and protonation of the three amino functions of chloroeremomycin; major species at pH 7.3. It is a conjugate acid of a chloroeremomycin.
121225546	3.6533895 11.114721 5.229559 -12.879668 4.2804375 -19.361717 -6.038001 9.7547865 -4.877607 7.9764977 12.659097 -15.733999 -2.6209836 -0.9972651 1.8397901 -9.741154 -1.2950304 5.8427496 -28.114746 5.239319 -14.466801 -13.334458 -4.17174 -24.433645 -9.1521635 13.155085 2.8196359 16.544111 -11.798682 -10.860941 1.9811541 -10.004671 -1.453448 15.124301 18.902382 11.117743 -10.910002 27.273909 -4.4442244 10.629318 -7.912981 -14.76353 -0.6237471 -0.7211388 -18.249992 -0.37994188 -2.795318 6.9720154 -3.389972 21.063719 15.406641 6.6684084 16.115993 10.583847 13.172612 -10.190141 -0.2439343 3.0339704 -1.328829 -7.729437 -0.6236333 -21.349747 2.379929 22.124422 6.306357 0.9214697 1.5461868 -0.87266475 5.514606 -7.271552 0.5708585 -2.379806 -10.506531 10.89838 -4.886438 -2.165306 -10.830147 15.939418 3.0535543 6.042788 -14.513991 -6.605117 -0.6032827 13.9521265 5.3163905 -2.2252724 6.9885287 7.15494 24.43599 -10.950571 4.7140183 10.160475 6.920004 -0.9639132 0.8801417 -2.9749289 8.248893 0.45145497 7.4211164 12.884782 10.691963 8.614399 -14.823077 -0.5644171 -9.101954 9.922723 1.0703992 2.3908737 7.348497 16.33815 -15.253522 10.894972 -11.162778 -5.075839 9.27076 -4.6801014 -6.3324723 9.575686 14.131419 21.87742 25.692205 7.791543 -17.184618 -4.2200685 11.666317 -33.2719 19.827847 20.77802 -3.1133378 14.318825 19.38484 -10.68487 -9.979533 14.200361 19.532637 -3.5804584 12.174467 1.3638455 27.724558 4.5867753 -15.442994 2.003386 3.5271142 9.543031 29.92548 -27.47168 -12.406582 25.595058 -18.75218 1.9506998 10.529154 -0.65761626 -12.7036295 4.776342 -9.069896 8.977969 15.983069 20.68233 32.2563 -2.6725278 -23.82943 5.1800356 -13.670486 -11.2530575 16.363735 0.759418 21.919798 16.922798 -13.162305 11.8411255 11.486231 21.229406 1.2052915 -0.826411 -6.279386 -0.05644159 30.360996 16.322037 -21.877851 -24.130135 -2.7107627 7.408442 -13.406781 3.4702864 13.42953 7.9751277 -1.6076506 -2.4760475 11.423263 15.551579 8.112953 24.981453 -3.0919888 1.9008913 -0.7710502 4.108915 3.9908175 12.014233 9.53956 2.5151772 -10.885259 -5.151657 10.199481 12.71979 6.34295 -12.253451 -0.70420897 0.9041887 1.4606088 5.7780333 -7.56171 -3.0984695 4.683155 -17.0446 -1.5465922 2.6414328 -11.880205 -4.619066 14.563611 -9.568209 -7.916172 9.458819 -9.46349 11.772579 -30.814348 -1.4260751 -12.542443 2.4997528 -8.354402 15.780409 -0.054684177 6.017048 -7.340941 -6.11112 1.4625614 -0.24289495 24.063875 0.69672054 -15.285164 -1.8826329 -2.1753178 -7.854086 5.980298 -6.0628905 10.020839 8.671208 5.9949274 -9.066141 -8.319909 12.957249 10.732956 1.3274091 -2.834827 6.465165 4.146117 -3.1788692 11.025516 -18.526302 -14.25815 -6.2013655 1.5998931 -12.515502 0.34360048 -7.336541 10.327794 -4.0315228 4.758592 -6.6021147 17.071272 -5.127832 -8.121302 -7.2474427 1.4150149 6.921855 10.214985 24.675255 -5.991163 -9.342743 17.408226 -5.178433 -9.423264 -2.5802372 -5.4024463 -0.5452467 23.300383 2.4210823 1.3790711 -3.2979026 18.26312 12.159922 18.612434 1.1340566 19.702652 -2.500889 8.030216 -17.498524 6.6254134 -1.77772 12.149843 9.6947975	1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine(1-) is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as stearoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine.
70697791	1.1059031 6.986044 -3.9843173 -1.1351736 -4.6718516 -3.7238739 -4.2804356 0.32735938 1.3206961 4.7077336 2.9663877 -4.7581687 0.053075496 9.222624 -0.1895594 -1.9306327 7.6621966 -0.8844667 -9.818676 3.5282521 -0.79056334 -6.662063 -4.932998 -2.5586421 -4.387622 0.53952515 2.1618843 10.47831 -0.121788464 -3.3883388 1.4016484 -2.6843889 0.3685738 5.4282675 5.7871375 1.177119 -1.2114224 3.6878798 -1.9999 -1.0574496 -0.17477441 2.162702 3.8317127 -4.648948 -1.6432985 -5.9577217 0.69789976 -2.3769977 1.2012835 4.6941643 6.058762 -2.2275534 3.8632426 3.8617153 2.434606 2.7517107 -1.4704032 -1.6095628 -1.3026153 -0.25692183 0.61038464 -2.606115 -3.7919989 6.6334333 -1.0361769 -0.31047225 3.976464 5.170721 2.4009237 0.01748754 1.5610536 1.9124198 -3.7418408 -0.97166723 1.6974447 -3.1237226 -6.204219 8.406018 5.5320964 5.685796 -3.6290174 -3.0073211 1.6197202 4.020374 1.9123845 -2.480768 1.1330068 -3.1118357 8.219316 -5.5685477 -1.1407447 2.8395417 0.71129143 1.6788493 -3.8871622 2.1037486 2.7117512 1.3347353 0.069628045 -1.5662777 2.309949 -7.353497 -7.979975 -1.371554 3.028691 2.886342 -0.87609845 -4.201442 0.27794325 2.1918106 -2.661592 0.052397624 -3.4933093 -1.8878411 4.720056 -3.080625 0.26075664 -1.20132 4.0095387 4.60454 2.240113 1.3776617 -2.9144537 -3.4307957 3.8398488 -8.366599 7.4584565 0.9729567 -2.0836363 5.6144633 4.8215284 -0.4527583 -7.872382 3.2880578 10.167592 2.3035471 3.1382084 3.3299751 7.2288117 8.978492 -2.7736926 -2.6235487 -3.2229393 4.6980534 6.177143 -6.012486 -2.8252978 4.442299 -5.838074 -0.47583342 0.88332623 -0.5151568 -12.006182 2.9764762 0.9369223 -1.7330351 6.2886534 3.936992 2.8833601 -6.140128 -6.9905224 3.7296784 -2.368143 -4.671182 0.61702347 -1.3655378 8.313009 5.7588987 -5.636559 -1.8224841 -0.9678016 4.123792 3.5807743 -0.27492338 -1.6164441 -2.761699 3.9074018 6.092101 -0.25822285 2.375949 0.36443117 1.1065091 -6.0251207 -2.0065973 1.6249875 -2.9019558 -5.4316864 2.808197 3.7772703 0.9037266 1.5676727 4.705857 1.6878401 -0.36042458 -2.3207707 0.5758162 4.6421766 -0.786772 2.0816524 2.776473 -1.3068979 -5.6853724 1.9443514 6.5320034 0.81949824 -0.37943524 0.91051674 -2.38552 3.4060712 2.0536323 1.3933886 2.2581146 1.2805234 -5.5260015 1.102901 0.88679916 -0.14907843 -1.0630641 1.6300694 -0.40096825 1.4069084 -1.9574977 -2.612727 4.208388 -6.6428037 -2.5030189 0.9023597 -0.8447165 -1.5569609 0.033754587 3.8490903 2.3408747 2.4311655 -3.5253928 0.2931497 1.1412879 2.495051 -1.2492788 -1.7442802 -4.889292 -1.3444782 -3.4162982 -4.6066947 -1.3700669 0.49171495 -2.7934089 1.2685275 0.35250846 -1.3550253 -2.4397604 3.4313226 3.8814297 -2.5449445 2.1337538 0.93635094 1.56938 5.2289257 -5.35723 -0.83548665 -1.1773894 -2.1132762 -4.2508516 -2.370218 -1.2762779 -4.9281774 1.3730224 1.5151187 -0.28201583 1.4640052 0.06604936 -1.7121092 -1.505247 0.67982155 5.2811427 2.2743196 -0.6639573 1.393961 2.0392122 2.1422443 -2.6923833 -11.971667 -1.5587602 -3.6089447 3.1458015 3.4776826 -4.630171 -3.5323756 -0.5753424 7.828017 1.5527855 0.32185408 -0.32366705 9.4807005 0.4146247 0.37266243 -8.544386 4.688812 -2.878981 0.096278176 7.208522	3-O-methyl-isosecotanapartholide is a sesquiterpene lactone that is isosecotanapartholide in which the hydroxy group at position 3 is replaced by a methoxy group. Isolated from Artemisia iwayomogi and Tanacetum cilicicum, it acts as an inhibitor of nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, an enone, a methyl ketone, a sesquiterpene lactone and an ether.
72204622	6.374005 13.403345 1.2698662 -7.3063335 -5.0166483 -9.444677 -9.280481 3.1410823 -12.250074 8.712492 14.608278 -7.762261 5.753206 6.42439 4.390852 -5.6199408 7.499929 5.161186 -19.337044 6.6083274 -3.9910603 -6.718815 -1.7942195 -9.097173 -9.352565 4.71565 8.036782 13.601625 -6.397451 -9.125612 -0.45582038 -4.745117 -5.4696736 6.2079253 17.088633 9.470401 1.2325408 4.7118845 -0.25012478 4.2728634 1.5782462 -5.2471185 -1.0004599 0.15124717 -7.88888 5.776351 -0.6228929 2.0363264 -3.964076 2.065052 8.684313 7.2774005 5.0730433 5.8423615 0.34118986 -3.5155556 -3.403349 3.3898175 2.3106105 -7.17321 1.444346 -8.707387 -0.51221424 9.921062 1.5127444 0.3495522 5.6295495 0.26209614 4.9197216 -10.818116 9.100961 0.7541101 -7.3240275 0.07196538 -2.400961 3.2883077 -7.8169317 8.767635 4.1461325 5.627739 -4.3300476 1.5730131 2.87537 12.23661 2.1762612 -3.6075358 -4.4938583 -2.336284 11.953361 -5.4947915 4.473226 0.6340662 7.9882774 -1.8972896 -1.6235588 4.356264 -2.517755 1.0255879 -3.3203917 2.3278406 6.094085 -1.2283916 -7.509713 -4.0944605 -3.78369 5.3508425 -5.1137385 4.452253 3.824769 4.4914126 -5.589023 -3.0722516 -13.075514 -7.453723 -1.1116282 0.34261665 -10.91145 9.863963 6.0661287 11.3192215 12.594611 -0.6589649 5.0261793 3.850602 9.906483 -17.724974 10.981079 13.55004 -7.2034307 8.307532 9.692712 -3.3584955 -5.6642413 2.3045793 9.806413 -8.451484 1.0815248 -0.5205417 14.293664 4.1870375 -1.5676767 0.43337986 4.6697803 6.62193 9.635995 -16.61089 -4.46051 7.4891753 -7.064816 -3.4312546 -3.2933924 -3.862143 -12.669139 5.094256 2.5339217 -2.8020086 -2.0035393 10.455973 14.630559 -2.6086767 -11.26928 9.745722 2.157084 -5.5613756 9.886746 1.3745733 4.738687 10.135939 -1.6194572 4.8413167 -2.9000947 13.2233095 -1.1801435 2.8920026 -4.5792933 5.268105 14.7036705 5.1300898 -4.638527 -5.395738 2.2456567 1.6582223 -11.550349 -1.1483455 6.492603 3.641464 -6.762653 -2.8665147 3.4217684 6.5708804 4.4457498 12.423596 3.239263 -5.876733 7.3509517 8.212776 9.794916 1.7692944 6.7809916 2.0159698 5.069502 4.253445 1.1354254 -2.258252 4.4332237 -3.9752247 0.9112763 -8.616114 7.1590204 -4.462373 1.5512757 4.321331 8.622206 -6.672999 5.5449424 -3.3156207 2.327731 -7.456846 6.8315673 -4.3858833 -2.4604752 9.840178 -4.197023 4.2299 -14.197921 4.900505 -9.69471 0.7276022 -3.6957374 7.6357746 5.222004 2.962789 2.6237345 -4.0394344 5.454784 -5.6512246 4.4090533 -5.775069 -9.031425 -13.084697 -5.832331 -2.5583804 1.719495 -6.658532 2.1523736 7.995477 -6.734819 -0.5177651 -5.2206483 10.358832 9.2620735 3.9546456 0.962356 4.3375587 2.9882717 -7.8005643 11.292045 0.86427176 -10.438511 -5.120996 6.745522 -7.0616894 -5.1053905 -4.710946 0.59947157 5.605916 13.312059 -1.8651513 9.240915 -3.2124276 -3.3503785 -2.8764265 -2.0828674 1.2117897 1.20482 13.841693 -0.42948583 4.488418 7.0056286 -4.415919 -9.403597 10.055141 -3.5896342 5.7250385 9.388138 6.6179886 -0.91109085 -1.2553202 10.174517 8.958544 5.761505 1.9632235 5.04069 -3.9682453 0.21463361 -0.6842861 -1.6541152 4.1582966 3.9698884 1.8318949	Aspirin-triggered resolvin D2 is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
43815	0.08674145 5.1930685 -2.709467 -1.3628325 2.3929446 -6.788523 -8.581485 1.9454132 -3.8613307 1.8038191 5.3922563 -7.1243787 -1.0826985 9.498743 2.3023221 1.0030156 4.0081697 1.7004222 -9.513914 6.576402 -5.8770046 -3.9420724 -4.5864687 -7.3257384 -2.0077536 1.5285041 -1.8563875 9.047334 0.040555075 -1.5905371 2.5143654 -1.1644822 4.425471 4.1742415 1.4791213 1.8303896 1.9824123 3.823856 -2.7464547 -4.1307707 -6.0675793 3.6823537 3.7301886 -2.3849304 0.8779221 -5.5644097 7.2758546 -5.2804546 -0.10071522 3.6967788 5.886423 -0.9662808 5.11091 2.0377994 -1.3674388 1.1473613 -4.0984507 -2.4307554 -6.0252004 0.07858215 0.7804565 -0.9750986 -3.9197242 4.907245 0.41415313 -1.0771322 1.3257895 0.27858895 0.86099833 0.12956208 -0.7422274 2.585225 1.0670794 0.17169155 0.61159724 -3.1036642 -5.6364746 10.609862 8.647161 3.541618 2.2469263 -4.4472446 1.7143799 0.70110583 0.7311263 -4.4397545 3.333754 -3.6954477 13.174805 -4.326752 -2.2349648 -7.2465563 -0.7827773 -0.64872634 -2.3605075 2.9318867 -0.8342326 -1.3645358 -5.4606357 -0.24484733 0.019948393 -7.3349442 -8.575134 -4.3808374 7.5163074 4.4415936 -1.0762177 -5.1406546 0.9156501 5.797353 -3.1880825 -3.1190221 -1.8934835 -1.0777138 9.70933 -7.5557857 0.6304272 1.2267599 3.6452084 5.8742976 2.477949 -0.6284552 -6.505004 -0.8057035 9.751421 -10.84057 8.477886 8.103094 -1.3149852 3.4561014 4.286214 0.6211839 -10.091327 3.3628411 10.920804 6.6088634 2.192421 -3.0707853 1.9305234 5.703523 -1.6256307 -0.3528223 2.4118292 5.9204464 7.8024397 -5.9433494 -1.0763644 2.868913 -7.6842723 2.525421 4.9263387 -2.8632529 -10.171385 0.3659697 -0.8900591 -0.6123953 7.790683 -0.2110821 2.2939503 -7.8550873 -4.62674 -1.2416072 -5.3775096 -3.0617197 3.1288042 -4.138391 11.510878 3.531713 -2.8964896 -4.441768 -2.0398705 -0.5238153 8.146711 -2.8120155 2.574852 -3.189817 2.54138 2.5837865 -4.638403 4.4744396 4.512248 2.3580246 -7.914717 -2.607629 6.8968654 -0.53142107 -3.50896 -0.13952619 0.49182653 1.7136073 8.432759 -2.4663577 0.34629256 -1.926111 -5.130468 -1.930382 4.4214954 -0.7566168 -1.011069 1.6306226 3.5281975 -6.837043 2.350769 3.401031 3.5833733 2.146249 -2.0760915 -1.7494979 2.8082945 4.2573843 -0.04343111 4.3227806 2.3198228 -1.7001616 7.5274653 4.132476 -0.7747283 -0.41809523 -5.2424774 -2.8606277 7.312556 -9.958491 -9.080906 -4.9705477 -5.8443165 -3.3773432 4.0909824 -3.294454 1.423047 -1.8422713 1.4144949 6.40126 5.5673847 -1.9934016 -2.0253153 1.8812244 -2.263054 4.3404145 -0.6569271 -2.5995755 0.4407335 -8.556311 -6.891481 3.1462915 -1.2989688 -3.7397513 5.2258453 2.354198 -6.1086283 0.86522746 4.150018 8.277122 5.7431726 1.7558324 -6.7451673 1.6743407 5.366945 -8.312632 -1.29919 -6.994458 -5.342388 -3.1611762 -4.7098475 3.4752517 -10.807463 -2.8493516 -3.5763588 0.07858673 2.0176132 4.80037 1.5034949 -2.8015497 0.16032058 5.6394644 13.647207 -6.0551887 1.1525931 2.3852468 -1.7152612 -1.2796404 -11.084828 -7.919539 -6.6781335 7.894124 3.2873466 -6.0633597 0.46594557 -3.7936757 7.686061 -0.03703869 0.47624338 -0.3365353 10.766835 -2.3915021 3.751645 -7.5060887 1.2481718 -2.6028097 1.277817 7.118562	Paroxetine is a benzodioxole that consists of piperidine bearing 1,3-benzodioxol-5-yloxy)methyl and 4-fluorophenyl substituents at positions 3 and 4 respectively; the (3S,4R)-diastereomer. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has a role as an antidepressant, an anxiolytic drug, a serotonin uptake inhibitor, a hepatotoxic agent and a P450 inhibitor. It is a member of piperidines, a member of benzodioxoles, an organofluorine compound and an aromatic ether. It derives from a monofluorobenzene. It is a conjugate base of a paroxetinium(1+).
5311051	3.1490486 7.4174714 -3.0091045 -1.382435 -4.4681 -7.725676 -6.320525 -1.807824 3.275685 9.818839 9.378727 -5.7323747 -3.44233 10.689881 3.7683377 1.0005567 12.988945 -2.9769013 -14.127187 6.834775 -7.013569 -14.91321 -7.562217 2.6724758 -7.077808 2.0972743 -1.1552559 11.809663 1.7223903 -8.6481905 -1.8094848 -0.77767646 0.005155146 8.024439 7.7370415 1.7790265 -0.66744715 7.85457 -5.3227487 -0.643656 -6.2848115 3.6857061 11.282827 -7.2203026 -1.3954375 -2.6912405 1.9464483 -3.8324769 -4.0313287 3.921456 7.656641 -4.571297 7.9676857 -0.6270771 3.8186884 10.504465 -1.964434 4.4278154 -3.7829704 -1.3449547 10.375221 -4.782797 -3.1957548 9.671357 -4.276119 -3.0390792 5.089032 7.042088 0.73137575 -1.6661739 -5.9378586 3.0901895 -8.744425 1.3156925 4.622925 -5.4680977 0.21319191 6.9449387 5.894623 5.713928 -1.0078257 -2.8809106 -1.5728081 7.6951513 2.390934 -8.940079 6.493647 -1.4983072 12.456964 -2.8306944 3.7697456 -1.7982957 -2.5597005 1.1741589 -4.31063 8.062049 1.4782674 1.9747239 -5.959002 -2.874394 2.055264 -9.130748 -8.542119 -1.4152462 7.165771 4.1121473 -5.100132 -7.74776 -5.9100494 10.559851 -11.373252 1.3734728 5.1951222 -0.94537985 8.0063715 -3.6590118 -0.8949406 -1.4589832 3.2850075 5.4148664 3.7606802 0.26231742 -6.8400006 -2.3640127 8.787436 -11.083271 9.31192 5.9988985 -4.042851 10.64815 4.547489 2.1222088 -11.021252 4.106573 11.582613 5.687689 5.4447145 2.3479497 8.396503 6.828534 -4.567446 0.8394161 -0.2523063 3.4440646 2.6723838 -7.6933312 -8.062659 3.6173253 -4.251155 -1.409636 -1.7367544 -4.291732 -7.0369387 1.6143113 1.9944664 -0.9273489 8.687527 4.0695987 3.5298853 -3.0342836 -3.5283415 1.1090734 -7.2659564 -3.0873542 -8.968553 -2.8085027 12.8444805 1.7030149 -12.29905 -3.5114381 0.9885334 5.1011176 3.7979846 0.7870915 0.5253885 -6.512747 3.9457407 6.6381936 -2.9541888 3.389864 -1.6317708 6.31129 -10.250216 -1.6952952 5.58738 1.0970927 -10.401033 6.4148192 2.867039 2.5973446 10.00457 5.8454695 4.0304193 -6.5196834 3.9335852 -0.15523824 11.164665 0.30814475 -0.16599944 3.392387 1.6945459 -2.032511 3.7758589 6.712806 4.8458014 4.935505 4.063128 -0.86465305 4.1214457 6.8705206 -1.520131 3.718074 -2.9063299 -6.883733 5.868086 0.8078663 -3.3896592 -0.23870672 -2.06432 1.3942249 4.47951 -8.314247 -3.3882 -0.6997052 -1.5697609 -7.508649 -0.06823534 0.7702758 3.385114 2.9714727 3.4239438 5.1811957 3.9506998 -4.226765 0.40578085 4.8610673 2.686083 -0.13180602 -3.1777947 -9.978629 -3.9649372 1.2056316 -6.457219 5.8184233 -6.694449 -6.223366 1.469893 5.3180895 -4.553644 -7.4875145 2.8138142 1.9507208 -3.0643027 2.8684862 -1.2049731 5.4760327 4.9483457 -0.13964188 3.7332287 1.3861792 -6.372859 0.7057396 -4.048175 2.638537 -4.4259295 -6.7932305 1.5989547 -3.6716528 2.6660538 -4.6774445 1.3921198 -0.010259075 -4.090232 7.186424 11.326305 -2.4217958 -2.0967565 1.4641155 -2.3730147 -5.579929 -9.999433 -4.236894 -0.72099835 4.7776046 1.7094938 -5.3065352 -10.406313 0.8319166 7.182453 4.1514244 2.5596967 -2.3346689 13.881253 0.9397861 -3.1665254 -9.789184 5.477186 0.15226015 3.0512886 6.247146	Clobetasol is a 3-oxo-Delta(1),Delta(4)-steroid that is 16beta-methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug and a SMO receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone.
135903081	-0.21596804 7.5073714 -4.064806 -6.059551 2.4097826 -20.535099 -15.62115 15.605314 -7.6387434 14.809771 26.223059 -23.380697 -0.60902727 20.630077 16.753979 -20.851234 3.704572 3.4154396 -27.84153 9.145414 -18.085155 -12.955852 -7.3318334 -14.594876 -0.75759506 3.1668682 0.48591083 19.94996 -18.944515 -17.108398 -10.4215555 -8.291662 -0.18146457 15.813916 4.4270716 14.850191 -1.227104 14.69839 -5.0227532 0.21987802 -5.6605315 -5.5114574 14.384499 -3.5754714 -12.430795 2.625757 18.35982 -10.473616 -8.901767 7.173201 15.536455 2.1727896 16.84041 16.128815 -8.965522 6.4415526 -14.904511 -3.298252 -8.471902 -7.658585 10.025707 -4.3428926 -7.809847 2.269556 -7.006039 2.483647 3.471488 4.1412544 -1.5642993 0.56371266 10.540504 -8.421967 -6.6252637 -1.4605508 -5.9313655 -12.022716 -12.258231 23.553717 23.300356 24.596087 9.338565 -10.317417 -4.5711107 12.159578 -3.6520846 -2.670358 -9.464798 1.4985071 24.26354 -3.301857 0.54014593 -6.46126 -6.188174 -0.60594636 -0.08532129 9.213592 13.276442 -3.6438951 -14.723356 10.4882765 -12.135712 -7.8271074 -18.781845 5.0602913 -1.3166786 7.2920094 -2.712918 -13.226144 9.2256775 9.278477 -26.008743 4.4701695 -7.87027 -15.624435 11.796776 2.306676 2.6155083 -1.643985 -2.014084 34.1033 21.151272 -3.881957 -12.515263 -8.333745 18.845749 -21.887266 21.042322 7.003323 3.3205898 11.641075 14.910386 -9.972915 -9.921772 2.5735705 15.198439 3.9334612 9.704081 -10.167118 14.05779 16.574907 -16.223661 3.5032609 5.182106 5.3325315 28.632223 -14.958936 -18.811543 13.409324 -7.735903 -3.54538 17.949142 -19.627943 -17.925291 -3.5445297 -1.2544042 -1.9955498 7.055522 2.9082162 10.952322 -6.530349 -2.1661668 5.8934474 -15.260268 -1.3806984 13.875999 -5.5295854 19.416052 8.418841 -13.303127 -3.6525035 11.278506 8.46334 10.229586 -1.9836814 2.0762112 -0.39701393 19.304327 11.973018 -12.096051 -4.1255555 9.961855 12.340714 -19.873392 -8.569623 7.620494 8.277859 -19.619455 13.654528 1.6363552 4.8594136 23.527994 15.190708 3.800191 2.570662 -8.980877 -8.012378 16.841475 1.1234392 1.2371414 -2.2921386 -2.500509 -27.17269 12.753327 16.749039 0.8344376 5.74128 2.3393564 -7.89417 16.40059 10.570588 -12.19919 17.42677 2.9640634 -2.8282216 16.255486 -6.488345 -3.4087617 -4.23993 -4.367817 -4.960233 2.3290203 -12.497876 -21.069265 -0.21371078 -15.006067 -10.075176 10.185058 -1.5853732 10.757236 0.52725816 3.8784149 24.757689 7.356798 -4.0318584 0.039109588 -3.8153539 5.652928 -1.0980312 -7.4343104 -12.091381 -0.12696014 -15.817619 -16.026388 1.5602715 -4.7375255 1.8864892 21.355234 -0.95179164 -14.86646 3.7759628 7.402915 19.28376 11.824399 -1.2895094 -13.254336 -5.6554914 10.473958 -7.0815024 -2.318767 -20.984201 7.2529016 -13.859128 -6.757287 9.516517 -10.312868 -5.9958353 3.4115596 6.2575803 6.931824 9.928563 5.86057 -8.590367 4.980709 35.67226 22.80777 0.32168108 7.6221743 12.964393 7.5615587 -10.264979 -23.303535 -11.699397 -12.759458 13.902978 27.256155 -10.33119 8.03691 1.0864474 24.297798 10.501461 23.313524 1.3816605 22.001982 -4.847855 4.305987 -13.051521 1.7109205 5.1512537 18.182222 11.7289715	DY-678 is an organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-678(3-).
11966128	4.757026 20.55772 2.9599473 -5.779223 6.6921983 -25.095907 -2.3345368 14.21559 5.914994 12.22768 13.62987 -14.684311 -1.6545634 9.376655 5.309678 -7.5940104 6.898919 -2.2361734 -33.915558 15.700279 -19.809475 -18.037823 -19.331596 -14.770391 -16.232616 5.8878202 3.827168 17.227644 -6.533359 -14.0275755 0.48174962 0.36112463 3.4819722 15.70591 19.320915 7.0311084 3.5631552 17.321291 0.37735105 2.684634 -12.512142 2.6519172 -5.7778172 -7.8438907 -19.437222 -0.5049566 7.5756545 0.1929995 -2.0360565 10.286766 19.607828 -0.5486925 10.820044 10.189772 17.584398 -4.297528 3.2490551 -0.697112 -8.548835 -13.985598 4.104347 -12.0085125 13.254468 16.545273 -7.303903 -0.2654836 6.926446 3.277435 3.9574857 4.871033 0.48229933 9.2265835 -21.751167 8.212391 -1.0755626 2.7222495 -18.135855 9.209678 5.363088 8.046386 -8.763708 -9.143857 -1.5241623 9.155897 2.4743106 -3.8647816 12.354139 6.2944717 15.915012 -9.625809 -5.9217753 -3.148491 6.037359 4.648479 -6.338111 0.62156516 14.0639105 -2.3312979 4.7683086 2.351711 10.431219 8.466365 -11.074661 -2.2981431 0.027502574 -4.083722 1.1371669 0.27016348 6.092878 20.552444 -17.456987 -5.998019 -12.263257 -2.0216198 13.9911585 -3.2768705 -1.6265064 2.2497358 12.391468 12.993425 15.357001 -1.6171147 -25.688982 0.14262107 10.09771 -19.996962 29.004528 15.001402 -4.414296 19.163898 13.538224 1.7491124 -17.843586 19.4699 26.325012 -0.120266065 6.1615086 0.5246764 27.110777 15.850394 -1.1438172 -5.861446 4.0715256 16.182127 27.429321 -22.352503 -6.6955943 25.690784 -23.80144 4.14961 16.552973 -0.12373248 -23.980753 4.582593 -7.3168125 6.039989 20.088282 20.471855 22.470108 -12.585696 -13.141154 0.54564625 -21.961794 -9.752917 7.4062676 -12.083219 31.36709 11.099558 -14.466979 -3.3497775 5.464856 11.630627 13.268371 -6.2561975 1.426738 -6.802977 24.58926 9.51733 -2.4601207 -4.6390433 2.1008835 -3.548112 -6.77544 -2.4996293 16.018112 1.9829313 -1.9742202 -4.3035645 3.4277859 -1.6211498 16.885582 11.306792 4.0382433 -5.986971 -5.0298357 7.5168858 2.753661 -3.6345434 -2.7265003 -2.8405924 -8.014801 -10.75338 12.552496 15.665476 3.1928406 4.1439595 2.7255087 -3.5792203 12.57197 13.166758 5.6649537 4.401748 -0.69472176 5.1610146 0.6702087 13.154435 -5.543692 9.600726 12.323955 -0.79749405 -3.690544 -9.521351 -7.7420754 8.254798 -16.374702 -9.952658 -6.422796 1.9875162 1.2090127 -1.6233729 0.13703 13.637121 -7.588102 -5.4245105 -0.10742518 2.2807553 17.22898 -3.7652268 -2.9571931 -5.6175866 6.0414267 1.1132628 -1.0526667 -4.906352 12.232479 -2.9015303 0.14937033 -9.135621 -3.8420048 -2.442655 14.362504 8.589874 5.218864 1.0453275 -3.1338813 8.964725 4.261306 -20.708685 -4.1106915 -1.3799754 -3.6278484 -9.379856 -4.3444886 -1.9729862 7.0058613 -3.3763065 9.457986 3.9864826 8.504423 -6.352108 -0.31668544 6.0394874 12.627847 -2.7016451 23.285862 4.3304076 -2.7257414 -13.054993 -0.9155391 1.814063 1.2917228 -6.8844333 -7.831952 1.8489444 12.50439 -10.919334 0.0031074733 -5.804863 8.605118 -6.901562 14.602155 -5.161317 14.923067 -7.4027605 1.5698078 -18.598715 -3.3176415 8.837395 6.309549 7.1324873	L-3-aminobutanoyl-CoA is a 3-aminobutyryl-CoA having that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid. It is a conjugate acid of a L-3-aminobutanoyl-CoA(3-).
51351690	-3.315796 16.148441 9.507411 0.24192874 2.0425513 -40.959625 3.9132092 -1.2209853 25.51896 7.5457745 -2.6953552 -11.248411 -20.264555 16.812628 10.677233 -5.422986 10.688385 -16.031235 -49.704464 23.01054 -11.03012 -28.50818 -21.693398 -9.981506 -19.910234 5.659365 3.5255427 11.325004 3.6638508 -10.6015625 3.9116776 -2.255114 6.762126 17.342901 35.718513 -1.3624533 -9.905241 19.783855 4.273171 -0.5872109 -24.289959 6.261837 -4.4159865 2.9412303 -5.5322437 1.3982886 -1.8071042 13.603333 -1.8231684 41.932198 13.386149 -5.91212 19.292799 0.7932445 29.792175 1.2700346 -8.340419 18.019962 -7.5165076 -3.6683903 7.5984364 -15.421265 0.31003904 11.299689 -10.704896 -2.074872 6.73396 8.987295 -3.1280441 -16.936712 1.5269353 9.65169 -16.156256 10.05065 2.1509876 -12.71348 -31.615557 24.147057 -3.8411982 4.087529 -15.127477 -14.5092745 -9.49877 4.6120963 9.29995 -2.400096 19.493715 5.510504 14.235025 -8.030335 -1.242038 -2.4678538 -1.1251756 3.795618 -1.6897234 -11.331203 16.775234 7.1895857 0.2502501 -7.18506 18.06824 -0.9823758 -27.216536 -0.39760545 19.677885 9.671569 0.5152814 5.0511246 4.2031684 6.988301 -13.35505 13.190894 10.875277 -5.5501046 29.615025 -19.078592 -9.861184 8.559659 21.450882 15.443788 20.151815 6.3136816 -25.13286 -7.33153 10.551683 -39.50415 29.79348 15.138739 -25.448715 15.36922 -1.2002014 6.995477 -21.169842 29.880396 43.756214 10.262173 12.561042 -6.416859 27.44332 26.711632 -17.443863 1.2178736 9.139363 7.018869 44.43832 -12.158982 -16.75448 30.98305 -25.196838 5.643802 20.389193 8.083311 -18.550629 6.3884926 -1.559908 14.281328 36.45002 19.60257 37.901474 -8.599595 -34.782974 2.9188762 -15.731613 -0.94898635 11.767999 -4.7024837 57.718544 13.549301 -18.657276 -0.58870304 15.831033 21.796452 16.104723 -6.627417 -5.982451 3.5013568 23.434818 22.138578 -4.9565635 -1.257206 -22.649565 4.8853483 -20.03362 -0.7167674 2.6861148 -8.375518 8.925114 -18.155727 5.7773232 -3.4617999 12.688578 10.842263 3.8526683 14.186991 1.4686126 16.325935 2.52023 2.008388 3.6037974 4.081534 3.3175218 -2.0568895 11.2263565 25.795113 11.846323 -2.2909734 -7.030295 0.8976833 -0.99419916 17.14659 4.89403 -4.5218525 -17.084425 -8.378114 -11.510685 16.095108 -3.8510292 1.5586208 10.138891 -14.732867 -5.482905 -5.2166276 0.8274114 18.999416 -7.0875807 -20.993702 -19.8008 4.038425 11.391072 7.1865497 1.8139161 4.9321203 7.6063232 5.0656886 -6.112987 1.6844004 24.26999 -0.96273506 -27.012955 -12.111929 -8.721993 -5.54678 -2.4035754 -2.5665252 18.083986 5.8695674 2.269446 -14.790998 -4.1887007 -4.2502527 5.974471 6.5853567 -13.911395 11.326035 15.667743 18.457113 -0.9768062 -30.513115 -14.865029 7.9674373 -16.124655 -12.119983 6.338677 -0.8351291 4.1207557 -9.256436 15.355997 8.785991 17.670837 -2.357617 1.780003 2.5768347 0.8606217 0.4310951 31.364033 30.491425 -1.4930421 -14.15818 14.2125635 12.321864 3.842667 -8.124535 2.596244 -0.9439765 19.840017 -17.642199 -12.534083 -9.97378 24.303076 7.7486787 6.4149103 -10.403117 35.012833 -1.7309825 9.682764 -27.254642 -3.8893332 -8.27909 16.024569 7.616133	Alpha-D-Glcp-(1->6)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a linear pentasaccharide comprising one glucose (at the reducing end) and four mannose residues joined by sequential alpha-(1->6)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages.
5460360	0.51000607 4.1315026 -1.6731478 -0.8498515 -2.2499127 -4.814901 -2.0153284 1.2874857 2.266441 2.94315 0.6604205 -1.7605963 -1.3961107 4.2073684 1.0306672 -0.20095295 2.7216747 -0.84020627 -6.092905 3.2650836 -2.9021409 -6.582661 -3.406866 -2.103858 -1.9285041 0.7207956 0.8216305 4.012375 -0.16246304 -2.7955797 -0.90003 -2.475517 1.744668 3.4800825 3.813329 1.9374851 -0.3206032 1.8076469 -0.9757269 1.9051847 -3.2506351 1.7398261 3.1779854 -0.12166177 -0.7130456 -0.24068211 1.3248078 -0.6305047 -2.1677907 3.036471 4.241989 -1.6166896 2.9560423 1.5566322 2.6441348 0.77266514 -0.59506553 -0.09551527 -1.0262032 0.16423795 1.7332513 -1.5828016 -1.9086672 0.9632185 -1.5429167 0.22348942 1.4293922 3.2925234 -0.6627623 -1.8993434 1.3762296 2.2910516 -3.2095447 -0.6823838 0.0015493631 -2.1832917 -3.72613 3.183165 1.7752072 2.137219 -1.7532905 -3.8339 0.22077854 0.83833015 0.8633337 -1.616263 1.0113189 0.304574 3.190967 -1.7568477 -0.5920081 -0.0047431923 0.0111209 1.2496191 -2.1497378 0.83957034 2.0408664 0.07362552 -2.5195317 -2.4392729 1.0317863 -2.58725 -5.024616 -1.6768872 3.5927255 -0.30063695 -1.0127892 -1.6501923 -0.67395717 1.3973953 -2.8542528 -0.7978366 0.11028659 -0.25513798 4.459332 -1.9489114 0.52997667 -0.30253834 3.1579578 2.0592346 2.810502 -1.8350976 -3.4718482 -2.5812962 2.308954 -3.8387656 4.8061357 3.08281 -2.475877 2.066306 2.4818153 2.4429533 -4.4188633 1.782723 6.3579793 2.668902 2.7146127 0.13828793 4.0330706 4.8386645 -0.43984917 -0.5201923 -1.172841 1.9224991 3.91186 -1.6183637 -1.8542054 2.777325 -1.861927 0.43651384 2.2444365 -0.30782038 -5.1572843 -0.395442 0.28219658 0.015142128 5.7172804 0.662838 2.2149377 -2.0542138 -4.3042536 1.7190902 -2.3677015 -0.8687408 -0.15534905 -3.527028 6.0291653 1.1583524 -4.580874 -1.1754575 0.653552 1.6406243 2.8149486 0.04151933 0.65776014 -0.91754067 1.8399713 3.4853513 0.969667 1.8176075 0.6740175 0.25848943 -4.683795 -0.71451 0.09691566 -2.5335724 -2.1233914 0.3207993 0.52429646 0.78383374 3.3187218 2.46102 1.8741983 0.5516125 -2.0103624 1.8945286 2.7000837 0.050917953 -0.29700416 -0.17749557 -1.65943 -3.3242865 1.2468588 3.878447 0.64447397 1.5792905 1.7369107 -1.365455 2.2893093 2.8858447 1.0267832 1.5901752 -0.21980551 -0.7613226 1.1259192 0.8891142 -2.4329362 -1.3442602 0.5977101 -1.3877102 0.90916306 -1.4886395 -1.9042178 2.31476 -2.1519308 -2.9774978 -0.04419394 0.010187887 -0.52835995 -2.3543909 1.242644 1.6853054 1.639143 -0.8644551 -0.41301292 0.5119513 2.7194436 -1.2624123 -0.41652066 -2.2469237 -1.3507148 -1.3686283 -2.7379658 0.7449292 0.97167814 -1.784343 1.2781686 1.5506804 -0.38616168 -2.1308136 3.270351 1.6694596 -2.297577 1.8614156 0.37021866 1.4837495 2.820728 -2.4180982 0.20370686 -0.2759303 -1.6312274 -1.5669186 -1.7515104 0.40657192 -2.3991227 -0.86362755 1.5337516 0.3134089 1.3061725 0.22940467 0.8005843 1.3780187 0.86606133 3.7541783 2.9828055 0.49175537 1.4379048 -0.47987553 0.31216764 -0.464452 -2.583861 -1.7755097 0.25468856 0.7831118 2.3139927 -3.5871 -1.5117708 -0.6853613 2.214084 1.0358737 0.88762254 -1.2241318 5.179853 -0.08754149 -0.34852368 -4.675757 2.2982779 -1.8112603 1.35845 2.6480508	3-dehydroshikimate is a monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a shikimate. It is a conjugate base of a 3-dehydroshikimic acid.
45266792	8.603939 10.335869 4.501574 -25.48042 8.351543 -15.533047 -8.503081 20.846828 -21.490759 11.200331 17.565273 -38.018757 2.0821989 -9.6242 -8.620673 -12.040801 -10.511964 19.57137 -31.475927 -2.9731464 -22.527895 -14.060909 -1.4207933 -50.204895 -9.936847 35.121613 1.3781343 32.542725 -20.265238 -17.31714 6.414912 -17.814964 -3.6000488 21.52344 24.201975 19.411959 -25.45845 51.73321 -12.463376 26.354757 -9.875318 -35.86695 -2.6064942 -6.417577 -35.170574 -3.8385808 -11.717869 11.243332 -1.6598315 25.999992 23.668102 12.262723 19.165752 19.961784 18.249233 -26.771276 7.32249 -3.1322925 3.1191685 -10.87822 -9.128616 -41.967487 3.6606257 49.268696 25.691174 -1.3703171 -3.1394632 -2.6639652 10.267786 -10.51679 -3.7225118 -7.6840367 -15.058279 22.625883 -5.5714192 0.13211185 -1.789531 22.411646 3.916595 5.184144 -27.633625 -6.5242763 2.5484786 26.587246 9.016933 -4.0423455 15.255092 9.530783 47.233276 -21.82654 11.231144 24.929125 21.728235 -7.1186037 3.0643618 -1.041654 1.1254604 -0.088709645 18.2318 29.68515 20.349388 19.201836 -19.42584 -3.1613073 -29.423023 21.093193 4.5672226 8.315503 13.1020565 36.94615 -16.91482 20.762823 -29.734398 -4.580127 7.4876695 -6.437579 -2.8033075 14.797506 24.035389 36.359615 41.67826 18.6759 -29.819351 -1.2505214 12.50484 -52.675465 25.542633 39.402508 3.4009488 18.946344 44.208313 -27.311853 -14.408357 14.955341 23.35519 -10.8676405 19.959385 13.515494 48.3468 -8.109886 -28.06572 4.8734937 2.5288146 18.718916 39.351772 -52.88833 -19.142263 38.1842 -26.910553 5.626172 10.125776 -1.1395798 -24.311337 10.894216 -19.467552 13.791274 23.124842 37.36197 51.68455 0.36306375 -34.856808 8.048157 -21.834196 -29.314955 26.03211 6.6961217 20.989143 35.72456 -15.074833 26.825617 12.0839 33.100025 -7.568991 2.633813 -11.212943 -5.4072037 48.326027 21.203724 -50.140274 -52.607716 5.4180136 5.655572 -16.736443 5.7657957 29.115328 17.229189 -6.1105995 1.7515602 23.93828 36.89243 7.5527606 45.854057 -13.520193 -4.3367786 -2.7495024 6.591392 -0.6848428 26.645823 20.910849 5.716 -25.364525 -1.8049052 13.617746 12.27599 8.522048 -33.333153 2.6949582 1.7512293 -0.59278214 0.95302206 -13.15504 -5.644768 19.545904 -34.36595 0.22641063 -4.0743995 -29.201694 -5.2163715 31.031744 -16.52712 -11.866784 17.040571 -18.615362 16.32016 -68.08592 6.6782284 -20.091427 0.5810798 -26.6734 31.991594 -0.73502296 6.7641945 -22.693937 -14.890754 3.0901358 0.28340408 40.415108 3.1711109 -14.540793 5.943408 -6.7694693 -14.175931 12.333465 -8.270607 12.724053 13.966416 9.376506 -12.709661 -15.498397 25.300734 21.221325 -4.338393 -5.699958 12.7762375 3.4622035 -9.327655 20.317041 -29.931696 -27.850193 -13.326413 3.291956 -20.91748 -1.8269169 -14.63713 19.254654 0.2525288 2.130433 -28.1825 28.520931 -12.087678 -20.944532 -17.587175 0.66802216 6.5347304 4.491333 37.819027 -15.777728 -18.05417 26.414837 -18.735847 -21.511873 -7.790442 -12.877852 -8.7677965 33.459286 12.797687 3.6918411 -0.5874317 24.455505 21.214985 27.983274 7.426572 22.729609 -2.2002141 9.856393 -29.983734 22.107567 -4.6483345 15.890687 21.820736	Methoxy mycolic acid is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl group. It has a role as an epitope and a bacterial metabolite. It is a mycolic acid and an ultra-long-chain fatty acid. It is a conjugate base of a methoxy mycolate.
11966204	6.527975 21.049824 4.5173798 -6.2631264 6.508285 -24.658115 -3.87108 14.430069 4.78496 13.54254 16.943913 -13.641689 0.6067662 9.394566 6.4551625 -8.191099 8.962018 -0.78845596 -33.874992 14.981682 -18.70299 -17.369139 -18.292572 -16.290403 -16.917257 6.127963 4.8705406 18.782715 -7.586918 -14.734893 -0.16289711 0.27963504 3.2292268 16.217209 20.87357 8.187601 4.9298334 17.863636 1.1466349 2.7817438 -11.326089 1.0405813 -5.538201 -8.39452 -18.630955 0.72833174 7.38839 -0.084456146 -2.1534588 9.470241 20.245544 -0.2917519 11.712308 11.148989 17.387514 -5.0695615 2.0430052 -0.25849232 -8.027499 -13.665445 4.452168 -11.544984 11.49689 17.339855 -5.37345 -0.30790713 5.934723 1.7023592 6.1360774 2.6789324 1.4419172 7.4555383 -21.875727 8.707393 -0.9086828 3.365682 -18.962631 10.313253 6.341638 6.7910805 -8.42508 -8.727784 -0.62097424 10.393337 1.8550835 -2.897651 10.797904 5.599801 16.626104 -11.261835 -4.232592 -1.9613924 7.9708176 3.7763746 -6.435678 -0.9331647 14.351444 -2.8054914 5.952774 2.840236 10.327971 8.544103 -12.035338 -1.7075424 -0.59603745 -1.5862447 1.7734731 -0.5114794 7.0646386 21.607481 -17.84702 -4.8134847 -13.074588 -4.1355267 13.517185 -2.8225992 -4.4480433 3.5484061 13.655597 13.840036 17.827778 -1.7746356 -22.866655 -0.49097463 12.075495 -22.83823 29.108599 15.551279 -5.140622 21.57105 12.902652 0.45957714 -18.823797 19.913239 27.380539 0.044375382 7.8793955 -0.06457667 27.42028 18.050667 -0.8756399 -5.1736526 4.632673 16.327389 26.982958 -23.782293 -7.504395 26.329435 -24.102404 3.6321163 15.02632 0.15494002 -24.183258 4.603292 -7.2246866 5.1875267 18.646433 20.65225 24.65674 -13.198085 -14.941715 1.8024371 -21.712168 -9.66149 9.551201 -11.16864 30.17759 12.6361065 -15.997885 -2.3508613 6.712406 12.975414 12.10563 -5.4852886 1.0641035 -5.7869234 24.729399 9.257797 -1.9056613 -3.3917084 1.426898 -2.8563488 -7.2393584 -1.7136972 15.878326 1.6863835 -2.2904341 -4.8158917 2.0552776 -2.054822 15.208484 11.779071 4.416098 -5.093048 -3.531744 8.638783 4.433687 -4.3395953 -2.1309352 -1.4678506 -6.8526354 -9.855675 12.255117 15.677702 2.283863 3.3941169 2.552495 -4.487216 12.221934 12.549914 3.682379 5.29185 1.3666915 2.9349651 2.18031 11.804235 -5.0338073 7.384984 12.248884 -1.4956119 -3.8960571 -7.2723346 -8.888172 8.983545 -16.596937 -8.960922 -6.6134696 1.5294372 2.0211873 -2.111951 0.2622135 12.707382 -6.441187 -5.7258606 -0.9879885 1.6126231 17.543104 -4.8904114 -4.653084 -6.3744683 5.3509636 0.45101857 -1.2286873 -5.1268024 11.470785 -1.5758126 0.8744007 -8.664807 -4.172975 0.0380171 14.550461 8.088355 5.1587677 1.0437666 -2.1149712 7.4209623 5.587961 -20.312374 -5.545438 -3.2932065 -2.853158 -9.332873 -6.0242486 -2.7745652 6.0966153 -3.0643263 10.35681 3.0817127 9.295696 -6.5800514 0.10876103 5.01213 12.748387 -2.2737904 20.859001 6.6336737 -3.1764836 -11.84437 0.68873143 2.1828496 0.73879087 -4.7680764 -8.211887 1.5855327 12.211496 -8.979608 0.2991313 -7.381216 9.361555 -4.2398043 13.915726 -4.32003 14.963134 -6.230973 2.6272342 -16.850658 -2.7082329 8.743887 6.1866193 7.081193	Trans-hex-2-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-hex-2-enoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a trans-hex-2-enoyl-CoA(4-).
70678595	4.1255455 27.32113 8.642553 -14.3556795 5.0098157 -43.78308 -0.85800755 12.44339 6.8664885 10.507354 11.735791 -28.013153 -12.911325 9.236933 2.502806 -7.3010135 3.1388416 -1.1637583 -55.16481 17.902138 -25.118578 -31.110971 -14.828757 -32.09251 -22.446129 21.728996 5.7960167 23.8167 -8.849994 -19.97018 4.279998 -9.692366 2.070027 25.99292 39.904716 12.2483225 -13.739521 39.35301 -5.519688 14.529732 -24.049192 -12.774623 -8.493851 -6.543862 -27.765356 2.1579268 -4.508035 15.481013 -4.447281 40.27141 28.304981 4.5095224 23.53829 11.966583 34.799896 -13.734044 0.4288035 12.073773 -7.714767 -10.987988 4.0167336 -34.579777 10.855002 35.87155 1.3570192 1.4653025 5.020144 3.5873318 1.7963799 -12.830881 1.1994123 5.985603 -25.348259 19.698452 -3.430262 -3.9057639 -26.068016 26.297714 2.0224128 7.8755655 -25.294018 -17.604189 -4.629782 16.934423 8.477971 -6.413349 25.186783 11.688494 35.548378 -14.707798 2.7372751 4.920168 10.135089 0.9121177 0.8403789 -2.3961656 18.351774 2.7783575 11.263348 10.662658 26.516273 12.415408 -30.330935 -5.574697 -1.1574893 8.904748 1.029357 11.340838 9.935851 23.776075 -22.459187 13.413961 -10.587516 -4.2322445 25.03304 -15.726727 -10.002201 14.744538 28.409813 28.22999 35.36448 12.251722 -38.814182 -4.9223695 13.645314 -50.611824 36.779 36.091602 -17.182339 24.452385 23.43999 -3.1638992 -24.987885 28.186787 47.3813 -2.4169412 17.998264 -1.4680029 47.519913 14.992902 -21.8011 1.3309592 6.096787 14.963294 53.413597 -38.036613 -18.980509 42.437958 -32.841602 6.7097826 23.306751 5.649798 -31.358608 10.812338 -9.928167 16.903688 40.183018 34.81549 52.80129 -9.698991 -40.771564 7.0628715 -26.200397 -14.519878 21.397028 -2.1270497 54.66865 22.993656 -22.716581 12.156347 19.361502 37.058323 9.758015 -3.7905474 -9.220813 0.6829533 45.658043 28.277462 -26.360336 -27.349583 -13.780638 3.7459414 -24.391672 3.980799 17.85339 2.5738158 6.431517 -11.92152 15.932798 14.724495 14.779562 34.346943 -0.12565202 2.622097 0.77558124 15.670534 4.6876025 14.309096 6.2203107 2.1637144 -12.376985 -3.2679539 17.517363 23.105297 15.402377 -12.134783 -2.65523 2.929841 5.7230997 15.902324 1.589841 -4.5935373 -2.020686 -15.801972 -8.788748 11.848013 -18.81434 2.5142574 27.82923 -17.462957 -12.057038 2.904786 -7.5607195 21.526611 -38.53813 -13.612136 -23.989 3.8859522 -6.5204706 19.72026 2.317515 9.440561 -9.853712 -2.3379815 -1.1371964 -2.0802479 37.7972 -0.5753686 -24.07831 -5.725055 -6.9939003 -8.884424 4.974178 -7.408452 25.608517 9.223465 1.1524615 -16.640863 -8.976887 10.0262375 16.803286 3.1094723 -9.087062 17.420748 11.733462 8.747348 8.508237 -36.000404 -21.002066 2.9774625 -5.742035 -16.85244 1.6773009 -8.918911 15.987128 -3.6212714 13.728682 -7.3435087 27.28004 -10.7790575 -6.5430503 -4.451807 0.6275822 -1.6490495 27.736605 42.787216 -11.837432 -24.15738 22.371456 1.0325825 -2.369113 -10.5622015 -6.5414615 -3.96138 32.918213 -6.263893 -4.787163 -8.688465 26.086172 13.313382 19.262909 -6.704586 37.08652 -8.0177145 8.886597 -34.905743 2.4862134 -4.189865 21.907772 15.893277	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0) is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-).
6451149	-1.0562267 9.780735 -5.479899 -3.041859 0.22986987 -4.5551124 -18.16293 2.5855649 -8.226845 8.849714 13.927941 -9.068613 -2.9478748 20.027014 0.5298464 0.5036711 16.536488 -2.4186013 -16.550957 10.362385 -17.594349 2.1256158 0.9222684 -13.209431 -6.2688737 -2.3880332 0.9457811 14.771616 -0.28789413 -6.320325 -2.860775 5.27056 5.550233 13.666623 -0.5371059 5.02768 15.797563 4.0824046 -3.481771 -3.9336684 -7.1784263 -0.46957904 3.102664 -8.280249 -7.194412 -4.376088 15.056875 -12.1595335 3.8126678 1.1734793 10.072829 2.850646 9.400528 -2.202265 -5.1934433 6.7084084 -1.6030055 -10.583392 -9.682317 -4.5790153 5.969001 -0.26752383 0.719923 5.521241 -2.0307288 2.3418407 1.9026246 1.1929302 2.9696963 5.699334 -4.698374 7.1322618 -2.84606 0.8058778 -4.5037847 -3.972633 -1.6030896 10.08554 19.581234 5.879988 8.140856 -4.1885867 1.4126673 3.532037 5.661695 -8.079237 5.508232 -0.87659 19.503328 -4.5348744 -10.952753 -16.75796 0.2065109 0.5836371 -1.6706604 7.1310124 2.7438428 0.30415288 -7.4656363 6.5801797 -0.12074366 -8.938074 -0.29639617 -1.6155666 -1.0830499 6.839446 -1.2323523 0.43541893 1.264171 9.420371 -9.561302 -4.3473396 -4.438163 -7.338007 4.7063937 -8.291152 -5.3251333 4.219659 2.4603794 7.0074506 6.8979263 -8.08334 -9.067478 -2.4656076 7.002749 -13.716048 17.073872 13.745025 2.8917956 9.8628845 9.306074 -6.610557 -23.431286 10.759008 12.886872 10.372877 -0.68574655 -6.835434 2.8161628 7.407734 -6.7239943 2.5599303 5.7045865 11.999765 16.490461 -18.110378 -9.418718 9.903886 -12.381709 5.856636 8.63998 -14.367931 -13.149996 8.388184 -6.1347504 -5.2053356 4.4672174 6.5898333 3.3284535 -9.732563 1.3445077 -2.2591054 -13.668296 -2.4951813 -2.7790911 -8.147334 20.49774 5.159286 -5.5431147 -6.1958547 -3.6486566 -2.2078369 16.465742 -0.9831377 14.18795 -12.239246 10.486564 4.2816358 -9.024197 6.5864305 18.375902 1.7867291 -5.078247 -4.2005763 12.881104 -1.7483203 -14.53661 9.38077 0.035844356 5.924737 21.227085 -0.23969525 2.0056443 -10.515267 -3.8492355 -4.7452116 1.6299269 -6.120438 -3.5604792 7.9027867 10.294744 -6.410431 2.153997 1.0589066 -2.279018 8.540155 -2.7755482 -7.9425454 9.080699 7.8004594 -1.8168373 11.769635 3.546983 10.356925 13.908653 5.596089 -3.216394 7.6361637 -10.901844 -1.1047881 11.8420315 -17.349092 -12.824416 -13.957565 -12.457058 -4.01317 7.700224 -4.415789 4.922755 -5.0783663 6.1980968 21.883738 5.829199 -5.6904345 0.074516274 7.100483 -6.547555 6.200584 5.300183 -2.8112574 2.3740962 -7.4864483 -7.809553 7.6133213 -4.5937076 -2.5709064 10.774832 6.874532 -15.169968 1.168007 7.517116 17.633562 19.555939 -2.4394617 -15.403994 2.4757783 6.492377 -11.495815 3.3396924 -11.698837 -3.9872885 2.8717666 -10.731092 4.459163 -13.310825 -5.1647215 -1.4388146 -1.8748862 2.9626715 8.542332 4.676792 -3.7818868 6.1306705 13.169251 26.155598 -14.507052 0.46698877 5.4332523 -5.9125347 -6.033108 -20.589613 -5.854058 -16.96434 11.298737 7.090975 -4.604619 -0.05040908 -9.786735 2.5466356 3.5961764 6.2604995 4.026059 16.212868 -9.49674 4.765842 -16.662115 1.1008795 12.829226 1.497695 5.993465	Netupitant is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid with the secondary amino group of N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-amine; an antiemetic used in combination with palonosetron hydrochloride (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is a monocarboxylic acid amide, an organofluorine compound, an aminopyridine, a member of toluenes, a N-alkylpiperazine and a N-arylpiperazine.
33005	1.297504 1.9301302 1.3486642 -1.7177868 -2.49347 -3.2586646 0.3153172 1.3061275 -0.8769628 1.65764 1.7580404 -0.7559297 0.20185483 -2.0072613 -0.9056731 -2.0014079 -0.91655916 0.008596733 -0.79110265 1.000328 -2.203498 -2.9240866 -1.4974449 -2.071236 -1.2654212 0.7551499 1.6979411 1.391809 -1.000691 -2.2365751 -2.2519982 -2.659945 0.49098057 0.9012275 0.9252205 1.2527502 -0.03799362 1.3248166 0.47141194 4.4653306 -1.9831476 0.11298616 0.7924764 0.36701027 -0.76607525 1.3284149 0.5350684 -0.42042762 -2.0524197 -0.6473017 3.6599097 0.088440046 1.2639155 2.0078845 2.240367 0.5675121 0.9250191 -0.91597813 -0.8254043 0.3279438 1.3154644 -0.45859283 -0.51256824 -0.3851452 -1.2538509 1.6526499 1.7027743 0.1520806 0.9866212 -0.55815196 1.9168808 1.7393285 -2.642302 -1.4657423 -1.9574896 -1.6921962 -2.000904 -1.1842076 -0.2317782 0.36687052 -1.5217972 -3.255613 -0.94054484 -0.24763018 1.2675638 -1.2816613 -1.1561999 2.1530514 -0.8761146 1.2259933 -0.1551893 0.553965 -0.57687926 1.7951393 -1.6593435 1.1937075 1.6117388 -1.2672392 -1.7471901 -0.81003606 1.7227321 -1.3145808 -1.3798857 -1.6450791 -1.5354753 -1.2504121 -1.2312672 -1.3457907 0.39226156 1.4507434 -0.13660368 -0.6795712 -1.022655 0.5400983 1.8666272 0.58938897 1.322925 -0.25980824 0.8212571 0.34286556 1.482638 -2.0423262 -0.9458957 -1.194927 -0.2986992 -0.8412738 2.1254857 2.3260183 0.19921666 0.18160424 1.3734969 -0.053616717 -2.4351025 1.1578947 1.0750937 1.3004928 0.8241706 -0.8708918 3.2132168 -0.2351043 0.68760777 -0.42045385 -0.7562619 2.222603 2.9013257 -2.5466692 0.34424818 1.5266871 1.6246681 0.3577067 -0.09340033 0.19493103 -1.6134148 -1.6854533 1.1124558 0.5141312 2.785563 0.15233617 0.71098894 0.39846033 -3.0914297 1.0970516 -0.19142158 -1.5534854 0.13965514 -3.5956678 2.4733467 1.3057652 -2.2445388 0.6255753 -0.0018345565 1.0178218 0.96099067 0.18909551 0.76649237 -0.49518973 1.6193109 2.4960566 1.244516 -2.248856 2.3024914 -0.40114716 -2.0797472 0.38998812 -0.76866007 -1.0520494 -2.4796686 1.2766263 0.91791725 0.75465405 2.453396 2.8128848 1.057078 0.18971685 -2.9031775 0.7057941 1.8801527 0.5356189 -0.17355469 -0.94656634 -3.1813614 -0.87977815 0.69175607 2.8036697 -0.5246548 -0.6819122 2.0669005 0.44286343 1.9464328 1.9804063 -0.21516581 -0.05366893 0.14197615 0.1481381 2.474738 -0.817369 -2.2905023 -1.6382781 1.272063 0.97819823 1.0115165 0.88711447 -2.1123836 1.3624505 -2.6774373 -0.33272472 0.9529438 0.5874099 -1.4006634 -0.00073278695 0.3048498 1.7511836 -1.3609604 -0.39820576 1.1299956 -0.70243347 1.3652875 -1.3306842 -0.5386768 0.12247461 2.1990771 -0.35946396 -1.5339605 -0.6903322 1.4203191 -2.045548 0.17731741 1.7026409 -1.1311843 -0.35369274 2.0895813 1.390892 -0.63848966 1.0583122 -0.95929503 0.31784338 1.4923882 -1.1382896 1.0933737 -1.2748034 1.0100286 -2.1169295 0.5835554 -1.1809369 -0.9756044 0.6587534 -0.2793239 0.71291554 1.5043687 -1.2169015 -0.44475308 1.4380763 2.7320402 3.1505408 1.2681518 -0.7038872 1.5045352 -0.9343748 -1.8593595 -0.12492675 -1.2135257 0.33985728 -0.6746052 -1.2837194 0.9433395 -0.67546886 0.59047246 0.028996468 -0.07424181 0.008976772 4.463914 0.002935119 1.1550193 -1.4813663 0.006165903 -1.6991755 -0.60041004 0.1545421 3.0150516 0.6494219	Calcium oxalate is the calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones). It contains an oxalate(2-).
11953816	1.8328997 2.7637184 1.8923721 -7.2719154 3.7023294 -6.822707 -2.652268 4.788075 -6.134609 3.2191296 6.832154 -9.39456 1.3779285 -0.29621747 -1.7813767 -5.1776056 -3.083121 4.0177917 -11.952449 0.32000628 -5.7881823 -6.3209662 0.55786777 -11.268632 -3.1990008 7.999676 0.03824078 10.408409 -5.154904 -8.41577 -0.12186728 -7.5744762 -1.9384484 5.211955 6.5160975 6.791769 -5.3700423 16.189268 -0.40319005 9.9386 -4.4708767 -8.162493 -1.883345 -2.204023 -12.269475 0.55250454 -0.36136046 1.5117584 -0.21911012 5.063149 8.477249 2.364024 7.4078155 3.5735133 7.069891 -7.1012464 3.2703004 -1.7393168 -0.86360955 -3.8215692 -0.955207 -11.053371 2.5582614 11.356647 3.9389887 2.3476994 0.5231869 -1.0458069 4.494468 -3.9832885 -0.4668665 0.5776403 -6.4095554 6.135968 -2.1365674 1.0200428 -4.19747 4.500302 1.2612116 4.221905 -6.404371 -2.1074975 -1.2600387 6.9311304 2.9514673 -1.3390068 3.8956528 4.2807765 10.717572 -3.9663348 -0.032556787 6.164034 5.8451385 -0.7522211 -1.1434424 0.9332304 3.5216742 0.30597737 4.85663 6.234408 5.3878436 3.1029708 -3.6149514 -1.3514948 -12.007983 4.08197 0.60224575 -2.3152716 4.3252053 10.938991 -6.648493 3.7511437 -10.354321 -1.5318434 3.0344903 3.5994532 0.15984358 4.560838 5.4809856 7.7746673 12.44818 1.2879465 -6.4148684 -0.9286553 2.6265182 -18.319403 10.067981 13.875312 1.3623734 6.997218 11.69865 -7.579222 -5.2416434 4.1004148 6.2076488 -0.2443869 4.3461943 2.317682 15.634535 0.048542902 -7.8011928 1.9019129 0.1232751 4.950342 12.9425 -14.882132 -2.6854525 10.470919 -7.6345754 1.3806884 3.6361725 -0.26793146 -11.186617 2.398853 -5.543722 4.8112082 5.5644884 10.227755 16.026445 -0.96192646 -10.291272 5.382576 -5.5858774 -9.325167 7.534664 -1.8483984 5.3139043 11.307963 -3.922868 8.516916 6.07115 10.887429 -0.66259503 4.5350823 -1.2743683 -0.20394947 16.69503 5.413049 -12.242244 -14.208232 3.8241198 1.6338394 -5.8239055 -2.2106438 7.727989 3.9292717 -7.440686 3.3337154 4.507537 9.613776 7.3099623 15.643138 -1.8923025 -1.9179271 -1.45718 0.30829626 1.4415549 8.437752 5.088328 1.1380653 -8.094195 -1.5749089 3.3294609 2.8516517 3.1801982 -5.549262 2.3658261 0.2709903 2.4736345 2.6411943 -5.1317735 -0.9841577 3.824825 -7.772428 -0.4049036 0.03661 -7.2353606 -0.98152095 9.535415 -2.8666008 -2.884697 7.225962 -6.1224365 4.288768 -17.82041 0.44579327 -5.1214466 1.0301158 -5.8756223 6.1746902 3.956486 3.9601972 -6.6449213 -7.129678 4.1505013 1.8217356 12.410058 -0.4834195 -5.5903707 1.2945192 -0.83827806 -0.9688234 3.5687048 -2.8654954 3.7113652 1.6541777 1.5362136 -0.33734605 -4.2211986 5.560733 5.6938148 2.3844275 -1.7158542 1.5977318 0.9242224 -1.8023422 7.206322 -5.799233 -5.676363 -5.344882 3.9927733 -7.1499777 0.119733274 -5.5983276 7.781736 1.8389251 0.64539784 -7.198653 8.43145 -2.8975713 -6.552867 -3.0339506 5.1995244 6.179324 2.7639973 9.145317 -2.970952 -4.3897367 4.822874 -6.935373 -5.6511803 -1.4949327 -3.3539908 -1.5111727 7.8161683 4.660196 4.399938 -2.6579685 4.858225 2.4984589 11.885788 4.6557097 6.5724263 -2.6641653 3.8622694 -10.767721 2.534915 2.7535148 5.766128 6.3328037	O-palmitoyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as palmitoyl (hexadecanoyl). It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor, a human metabolite and a mouse metabolite. It is an O-palmitoylcarnitine and a saturated fatty acyl-L-carnitine. It derives from a hexadecanoic acid.
86289611	-4.6545124 8.001542 0.57226515 -2.9021783 0.97524667 -22.251421 -3.922726 2.3846421 7.962144 3.9065711 5.295797 -11.762016 -7.303578 18.48397 11.026412 -1.6470982 9.8619585 -5.3658524 -30.143518 12.548539 -8.644249 -16.257635 -6.319239 -8.812852 -4.322194 1.8669431 -0.39447513 11.685184 -1.3007278 -5.964201 0.9681097 -2.218295 7.076599 10.225977 13.949408 2.9386902 -2.19847 8.171861 2.2078958 -2.707463 -10.169993 3.1584353 -2.4994779 -5.989413 -0.20670849 -2.3037958 7.9996357 0.6053507 2.0000224 23.168413 10.951534 -1.8679355 9.911417 3.2640247 9.266391 2.8902714 -10.801241 1.8013941 -6.1547103 -1.9086474 -0.51212925 -7.937194 -1.4722908 4.5838585 -3.9638429 -1.1533275 3.9081213 6.7100782 -2.5249548 -1.9501497 3.9210048 1.6938798 -7.070661 4.5972376 -2.0317075 -9.269203 -18.23294 19.368206 7.146313 8.48749 -5.2451806 -9.63277 -2.4581654 1.2661163 3.924598 -2.4485435 6.853556 -1.579622 14.387144 -7.143408 -1.7668172 -8.345691 -1.407192 0.529021 0.9372294 -2.2583916 6.7461147 3.8917427 -4.4499483 -2.9787126 6.0629067 -8.205355 -16.876596 -1.8276726 14.368054 5.1681137 -0.55259705 -1.8787277 3.7887611 0.04340467 -10.640361 3.091324 1.891826 -2.2882094 18.877684 -12.112174 -1.6503806 0.85214204 11.112494 12.458679 10.725354 2.760898 -13.848501 -6.072336 11.656472 -20.120588 15.199808 11.478138 -14.567239 7.2062807 1.9507321 4.4180145 -15.657022 10.70037 26.166418 9.441433 1.884711 -6.8287125 12.931863 17.627005 -8.443577 -2.6545668 1.5189769 8.05161 26.016352 -9.182369 -6.661008 11.71486 -16.555017 1.382973 16.019241 -0.8622434 -21.136278 5.479973 -5.5198092 6.329648 18.949911 7.1875424 11.558482 -12.168965 -14.417233 2.448333 -6.227357 -4.1231546 13.180741 -4.686407 31.66737 9.67149 -9.208891 -5.940943 5.1165533 11.195023 11.785311 -3.9467647 -0.2665106 -0.37072584 11.608469 7.7711387 -5.5949297 3.8482795 -3.5353022 -1.3003378 -16.438604 -3.5521228 3.452543 -5.4800806 -2.952844 -2.802225 2.0713487 0.775256 9.89628 2.8274162 1.4892321 5.7073965 -7.100528 4.1557684 4.5479045 -1.5074307 -1.164323 -0.7790803 3.2177172 -9.945567 5.6384625 12.45352 2.6510425 -1.0638392 -3.3924155 -1.9300487 5.47418 7.6875815 -0.117244184 5.1089325 -5.4366007 -2.78567 -0.8738774 7.5673704 -1.6030596 6.5193334 1.169129 -9.424165 -0.14786223 -11.747278 -4.8640985 3.6400375 -8.533417 -9.253915 0.28699914 -2.5960119 5.7952113 -3.3736482 5.586444 10.652761 6.181732 0.52755487 -7.2699723 -0.53849876 5.722041 1.3313054 -9.466232 -7.781264 -2.62907 -9.161857 -8.004701 -0.72336745 8.874442 0.31041187 4.65821 -5.734645 -4.3541617 -0.7012149 4.397947 9.28792 -1.3748076 6.414252 1.606975 6.1190248 3.5245755 -17.156635 -4.0887384 -3.2377813 -6.277619 -7.660553 -3.7120237 4.798982 -7.405631 -2.627758 4.129821 3.7352417 7.681185 5.695007 4.9982967 -3.4899373 -0.69799596 10.891168 20.346033 8.246611 4.2781568 0.887186 7.2940288 3.4896548 -8.538581 -9.89264 -3.3880243 7.1540914 12.014489 -11.086244 -2.1916418 -4.4831285 16.59533 5.310522 1.670678 -3.623075 19.502237 -3.3572628 4.99172 -14.018547 1.8743463 -6.449989 7.4284005 6.0232353	Vitexin 2''-O-beta-L-rhamnoside is a trihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-L-rhamnoside(1-).
11339376	1.2962831 5.4479218 1.4170444 -8.543203 5.1561737 5.786051 -2.395113 1.2342638 -2.9018443 2.6213012 4.414266 -4.5046453 -5.3175263 3.0104344 -1.6541425 -5.131353 -0.32385987 4.0854173 -10.842451 2.6612885 -6.9470754 -3.4790661 -3.9313102 -13.992475 -8.075199 5.2524815 -0.34157604 17.938307 -8.270872 -2.2882783 0.2718504 0.044306748 -1.5469319 8.136099 10.033536 2.3801737 -1.7634783 22.558956 -9.578094 -2.6069713 -6.1981754 -6.098186 -2.002889 -4.5524697 -9.453926 -1.8986382 3.42477 -2.6218174 0.8154566 10.820642 7.8907127 -4.1231093 4.2613463 -3.312891 1.4003524 -5.649788 -0.08378189 -2.7865434 -1.1333795 -7.1923714 -3.6626492 -6.593042 3.2411978 11.026566 6.4679084 -0.0054041147 2.23101 -11.664206 4.9716935 4.301104 1.4640014 3.2035384 -1.5743707 7.6971173 -5.4627304 6.1440806 -5.8017197 12.888018 -0.016571209 1.031563 -8.837429 -4.017013 -0.3363243 -5.2652593 -1.1507413 -2.587846 0.2898958 8.287806 26.621094 -2.4133677 -4.472457 2.6479092 4.140056 -1.6296966 -4.093648 -4.0997005 2.7604682 -7.7219076 8.890274 9.440102 7.2628956 4.666401 -3.138106 -7.6771355 -8.309753 3.74444 6.779974 -7.089972 1.288851 20.022375 -14.71056 3.180393 -14.668035 4.556933 7.077623 -0.70281726 -2.5816393 -0.11275371 -1.1280522 14.00574 11.971002 1.3598285 -12.970182 -0.7582111 3.3814301 -26.647923 20.349642 7.95243 -2.2739854 11.075437 16.881329 -14.373604 -5.614966 15.684863 8.950448 7.9156675 -0.57242876 3.5728416 17.193111 5.186496 -11.079199 5.70777 -1.4520984 2.3412642 12.828015 -17.588482 -5.0045953 18.625849 -12.551677 4.485154 7.160157 7.0713773 2.1765277 -0.39509726 -9.1870775 10.493301 9.772361 14.867234 17.416927 -3.2782078 -13.434893 -4.4458838 -11.938432 -5.6210046 13.784928 -2.2270958 8.343197 6.9621024 -9.788011 12.295368 14.874357 9.663931 2.730557 -8.783713 -2.3409815 -6.7124023 18.371702 6.6213846 -11.165429 -14.745232 -1.5801013 1.0326846 -6.33027 -3.7547307 3.7538412 6.5919604 1.3466934 4.939676 2.4054782 3.6946032 3.6544673 11.994002 -2.4717216 3.5071263 -1.3847278 -2.4748425 -3.6745057 5.394488 2.943739 4.297997 -14.356089 0.06490469 2.7093205 8.980007 6.277379 -4.558475 -6.4170494 1.2943912 -7.6724195 6.308692 -10.377067 -9.970437 -0.827928 -14.00952 -2.8140085 4.2024503 -6.5509996 6.2211485 5.689134 3.5677066 2.6322355 6.3727245 -6.5093455 3.6656303 -18.783741 -3.1375751 -1.9835107 0.24693252 0.35939446 0.18052325 0.96218634 4.0241594 -4.7282124 -6.573269 -0.6251221 3.260301 14.011111 2.7544203 -7.1412053 2.2346065 11.166582 2.2596536 3.9235926 -7.0354285 7.9827547 -0.6596185 6.301184 -2.3940537 -2.37639 6.0667834 2.1846354 0.17561233 11.495203 -2.7401292 -2.0408952 -2.0527 3.3010106 -15.722122 -1.1727282 -4.0143237 2.6873527 -5.3400803 0.9801941 -7.4989166 19.151188 -2.4545765 -1.743819 -0.776805 -2.1074073 -6.6880903 -5.044475 -2.079233 9.2635565 -3.8136036 14.658368 15.066383 -4.6387715 -16.551744 3.7220588 2.0796616 -0.74904144 -6.733518 -8.297982 -8.430071 13.768452 -0.3359325 3.5360456 -4.185136 7.110765 4.138666 -2.6033418 5.030348 10.545535 -1.5382178 15.856037 -9.149124 -1.8993912 3.5481644 2.220399 7.8404555	Nonaethylene glycol monomethyl ether is nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a nonaethylene glycol.
25273143	-1.6721566 1.3890904 1.4845092 -3.3319635 -0.48583022 -6.284443 -2.8989265 0.7708664 -2.0258791 1.7073895 6.584506 -5.6806817 0.952193 4.254206 1.9470043 -1.0395647 -0.81340885 0.8532618 -5.7107577 2.9508038 -4.845042 -3.521927 -1.4616635 -5.13894 0.3128209 1.1970694 0.39963198 4.466598 -1.3021051 -2.2079692 0.084759206 -3.9269485 1.6092701 2.2746265 0.9113839 2.1996117 0.3891321 1.7570779 1.3206844 2.1555207 -2.0808604 -1.5642428 -0.12485754 -2.9048047 -0.25526682 -1.7048404 3.8938293 -1.8535365 -0.73262966 4.114541 5.712647 -0.3413437 2.2323084 2.8581476 0.68052006 0.13226712 -0.8241609 -2.2252903 -2.875895 -0.13171643 -2.0483823 -1.2842005 -1.0221485 2.122234 -1.0425079 0.024482608 1.1035534 -0.853295 0.7381498 1.6203372 1.1698954 1.2595805 -1.2751693 0.26335943 -2.8794048 -1.1734216 -3.937965 3.3702817 2.2656634 5.0040283 -0.9896956 -3.5653582 -0.2815516 -0.02713383 1.5168469 -1.9331081 0.31017807 0.59930384 3.4366686 0.57742673 -1.0031788 -1.6344008 -0.5455156 -0.10128085 -0.53202325 1.7111006 1.0644329 0.38998467 -3.6375647 -0.73273575 1.1091989 -2.3719494 -4.3348317 -2.8889616 1.2187109 0.29203835 0.41448975 -4.0117736 1.0164689 0.9491749 -2.2720046 -3.2090514 -3.1518788 0.13136335 4.8722672 -1.6471375 2.7712374 -0.3674911 2.437601 2.131982 3.3699088 -0.5737489 -3.8021274 -0.82673705 3.6110597 -4.990552 3.9107769 5.510539 -1.100414 -0.19821662 3.76818 0.8222881 -5.4237943 0.79004556 4.242361 2.8163397 -0.31095368 -2.2361128 4.5645227 1.4397752 -2.1179929 -0.8225852 0.47593424 4.0815544 6.773516 -5.288385 0.49206617 1.2810949 -2.768985 2.0686562 3.651446 -0.45053792 -8.214655 0.14962883 -0.5961939 1.9327742 4.463432 1.0118426 1.0633938 -2.6521842 -3.8908987 1.0882144 -0.70937145 -3.7226396 4.5622807 -4.7244935 6.4459915 2.6070647 -3.1657903 0.09008241 0.37602526 2.3173711 2.5476842 -1.6430069 2.0109668 -2.1239426 4.7614613 1.6345067 -3.542046 -3.3303943 5.3599067 0.034845732 -4.539565 -0.9302651 2.8644445 -1.5805203 -4.391958 1.9899071 0.83169866 2.646477 3.947628 2.3801088 0.5571792 -1.810927 -5.170881 0.986376 0.7748706 -0.32205033 0.8073186 -0.98647755 -1.4286718 -3.085525 1.4676169 2.1502898 -0.13012892 -0.3071842 0.5011114 -0.09115523 3.267318 2.9119523 -1.5986347 2.0547183 -0.17059325 -0.20947596 2.3730414 0.6015646 -3.3292856 1.8469342 1.0001173 -1.0879427 2.2706833 -2.495564 -3.3540955 0.38341713 -5.7145553 -1.0007129 2.9512544 -1.4836061 -2.1237228 -0.1774185 0.6893418 6.3260865 -1.1474386 -2.3774223 0.73498785 -0.10444504 0.20618215 -0.00884603 0.48887095 0.6519853 1.997959 -1.4616481 -1.6800371 -1.1462758 1.4323549 -2.5640152 0.0260183 1.0398405 -3.3779902 2.1741085 1.4567838 3.958095 1.8759203 1.8843249 -2.7589853 -0.2421504 1.8915972 -5.3406687 1.9439296 -2.4257226 0.1748041 -3.122277 -1.3079861 1.444737 -2.3812895 0.94581556 0.4204265 0.98884296 3.152755 1.8502141 0.13653885 -0.9340368 1.3531649 5.7280507 6.924596 -2.7578108 3.2534606 2.8677566 -0.6822164 -1.1889771 -4.7432494 -3.7568505 -5.5666203 2.8437881 5.441841 -1.9230524 2.2671814 0.4165319 4.0826817 -0.32214665 4.538427 1.7426832 4.092742 -3.1500976 0.55085397 -2.8983798 -0.30095878 -0.93628025 2.946278 2.971757	3-O-methyldopa zwitterion is an aromatic L-alpha-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 3-O-methyldopa. Major species at pH 7.3 It has a role as a human metabolite. It is a tautomer of a 3-O-methyldopa.
10917111	4.9408197 8.292583 -5.399286 -5.0439334 -7.0541224 -7.8481803 -8.710582 -1.7794926 -4.3806286 9.576503 8.777437 -10.401035 1.0392063 12.240874 3.8658745 -1.7696271 7.112949 -2.84044 -11.991773 7.2459693 -10.008866 -9.630309 -7.556503 -3.0096595 -8.894887 3.2450595 0.7976787 18.06368 -0.946486 -8.607422 2.0673199 -0.8551602 -3.3611493 8.363934 13.820771 3.200618 -1.7838188 2.3685582 -4.3753867 2.343366 -3.9758298 0.89407694 10.491464 -4.3001223 -4.68036 -4.7030845 4.1470766 -2.2668574 -3.8613358 6.129854 9.726682 -2.8160355 5.307776 2.077236 1.8527166 5.5767255 2.1757152 4.459155 -1.4091828 -3.6120136 5.3968635 -9.332569 -1.6891956 10.110686 -3.832249 1.0835819 5.4927692 6.7614346 1.0793788 -5.27851 -2.9643755 6.718716 -10.840641 -4.700393 2.020721 -5.104859 -4.8581724 11.880889 5.74374 9.261856 -3.5667217 -1.093107 -1.6981696 10.824898 4.7905755 -8.364119 1.6294346 -5.6170454 16.276934 -6.052047 1.9850975 -3.7611716 -2.775248 1.8174946 -2.354157 8.636584 -2.7984033 3.5895393 -8.287728 -1.8597746 1.9773337 -10.956184 -7.057123 -0.16238052 5.8515677 1.109291 -8.509272 -6.910433 -5.439139 8.546991 -9.3881 -1.6556069 -3.8540788 -0.6057961 5.719388 -3.3776865 -0.024829872 1.5128218 4.7371707 9.848375 4.77339 1.5006729 -3.0020673 0.1908792 9.0033865 -13.802706 13.287848 8.512825 -4.3347697 5.6160393 9.530431 0.3044151 -11.567653 0.8287698 7.1141043 1.4907184 2.002645 3.2754848 10.491474 5.447005 -5.5191636 -0.36099586 0.1411367 6.225776 2.4350066 -9.434994 -6.530031 4.3484516 -4.6749306 -2.1622055 -4.2616377 -7.053758 -10.690165 5.8881593 3.4087934 -6.1636343 2.7344415 5.156716 5.6168184 -5.370222 -3.8152459 2.9020333 -4.4071302 -6.139874 -6.651241 -1.9088761 8.555925 2.8239596 -4.5112944 -2.6428328 -3.7448683 7.582511 0.95808184 2.6660678 -1.9908664 -5.513378 1.4918717 7.5778522 -5.406153 -2.372895 0.9181298 6.249839 -8.126411 -1.6881889 6.441207 0.8586222 -7.8666325 3.316474 2.8507152 6.2688084 8.966842 7.0118713 5.4346714 -8.57361 2.5076919 -0.44105685 10.206394 1.0486969 4.1315517 3.1274295 2.9674711 -1.2924889 4.577527 6.7831206 2.717164 4.98692 5.4253516 -3.341064 3.8485518 3.0859835 0.8168392 0.60511345 -3.0263324 -4.722351 3.639955 3.2135239 -0.008502498 -2.60291 0.45821404 1.6001486 5.322333 -7.3881526 -5.241239 0.117188245 -4.323988 -4.7339754 -2.8358486 0.44735727 -1.9755924 7.6583333 1.4473923 4.6991634 4.5093446 -5.5199866 6.7557573 1.5631236 3.3443573 -1.38377 -0.7615019 -11.455384 -7.4234033 0.1663795 -3.0624576 1.2864437 -6.2344894 -0.29486585 -1.805449 3.4646127 -5.7355275 -4.2930036 4.7195616 2.8747618 -0.3122694 4.212453 0.2132704 5.3804107 6.993493 -0.680279 1.5369284 0.19428687 -4.528338 1.1869553 -7.89956 1.4731343 -5.035184 -1.2194997 4.388343 -0.18147007 5.5129056 -0.5629348 -1.5160319 -3.6238468 -4.6071153 7.687683 7.932094 -2.4146874 1.9860299 4.5370507 0.094294064 -7.6865697 -11.731569 -1.719903 0.025778845 6.536176 4.921554 -4.736092 -11.093153 0.95645344 9.126198 3.3564825 4.2952647 0.030260034 11.65463 -3.1548233 -4.510965 -12.089917 1.0104897 -1.2019144 -0.76569366 6.2291627	(22S,24R)-3alpha-ureido-ergosta-4,6,8(14),22-tetraene is a member of the class of ureas that is urea substituted by a (3beta,22E)-ergosta-4,6,8(14),22-tetraen-3-yl group at position 1. Isolated from the fruit bodies of the fungus Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has a role as a fungal metabolite. It is an ergostanoid and a member of ureas.
5517	1.0287592 8.709944 -7.3983655 -1.5563107 2.0741434 -8.900475 -13.875746 4.6224437 -0.13563979 2.4044876 5.120541 -10.369722 -4.943032 14.131201 -0.5137331 -1.1715009 8.397423 0.45688063 -13.512804 9.350328 -9.608135 -3.5885868 -3.8931615 -9.008761 -1.9241453 -1.8334111 0.7302419 6.9622817 -0.20416522 -3.0103278 0.84873104 1.9134865 4.714684 8.56151 1.9105756 2.7039611 7.273978 4.4390125 -1.931936 -3.735536 -4.381066 3.1819727 3.8977 -4.7010016 -3.830759 -2.008807 6.301801 -5.9761577 1.2395331 1.8102164 6.605562 1.2210464 3.1444025 3.9964848 -5.8650064 0.8259025 -2.4695127 -7.0434937 -5.639084 -4.0590634 2.8790708 -0.10723426 -0.5145188 2.7656803 -3.7026103 0.7501614 1.0497195 3.4889185 -0.5938995 5.5792484 0.3845265 1.8556428 -1.6949438 -2.4621859 -3.4576705 -4.176063 -0.6584916 10.607758 14.735412 8.047854 1.8946837 -8.177425 0.3932535 3.967889 1.3143867 -5.8691487 0.9759767 1.5123345 13.579035 -7.1454825 -5.8178153 -9.406042 -1.1244518 -0.68516636 -2.450314 3.727534 0.116110414 -3.9444256 -8.29984 4.335885 -0.34978235 -7.541539 -7.6162653 -1.5381268 5.4923854 3.1490636 1.3483874 -0.38477695 -2.857491 5.1143713 -3.9561667 -0.22457573 -0.70616055 -2.7730732 10.324621 -9.751888 1.4381467 4.5523796 4.426498 9.1415825 6.0923834 -5.5395536 -10.853082 -1.1934665 6.6008263 -4.859839 13.089185 7.4482965 -1.7382768 3.9003553 8.868402 0.03952828 -15.614807 5.897123 16.766476 5.078482 2.0833917 -4.0399885 4.1031804 8.990036 -2.0985026 -1.0565441 1.5470982 6.9272804 10.498641 -7.6919155 -7.498929 8.137925 -7.7116785 2.5837152 8.039947 -4.9288774 -9.681433 2.5158134 -4.0876007 -1.4207356 10.964584 3.6190217 1.7634937 -7.8893275 -2.5976849 -4.7619004 -9.173655 -2.4760625 2.4330437 -10.7438345 15.7760725 0.8657545 -3.550835 -3.039136 -1.8001114 -5.4306912 14.607619 -4.1090307 7.346195 -3.5664043 4.3246527 0.679005 -3.035928 4.5326495 9.655647 0.07051298 -4.268349 -4.0718007 9.683686 -1.8760637 -6.816078 2.8347988 1.8069643 2.0006084 13.657677 -3.0676148 -0.7636274 -3.4252744 -6.493051 -2.1505384 1.0823731 -3.5113237 -2.0502594 1.8839719 5.1781096 -6.2622294 -0.0770475 1.8551029 -0.50106525 5.695163 0.8659136 -4.8447747 8.00835 5.2662673 -1.5658082 9.40998 3.3802614 7.202715 11.088805 3.3501697 -1.8520977 0.80848604 -8.447536 -3.6534011 5.2435308 -12.708245 -10.097644 -4.6074033 -9.140019 -3.3689537 3.8768601 -5.0047097 3.9916728 -3.5387588 1.029838 11.730625 2.9091954 -3.1480744 -2.1882448 3.6503937 -1.0919405 5.3066096 3.4315252 -0.89254117 1.6520342 -10.747992 -9.46818 6.461017 -1.5954735 -3.8747492 7.2171226 5.362476 -8.002238 -0.27547014 7.690142 7.8713617 9.176824 0.30591816 -9.333789 1.3617576 5.6372213 -10.346531 5.197424 -9.201284 -4.3945265 -2.8358746 -6.3265433 6.589944 -11.135412 -3.5240307 -1.5099671 -0.6418869 0.5783597 4.0189233 5.6783977 0.2641797 1.9698111 9.215749 16.095516 -5.87757 2.0507772 0.71428394 -4.4449043 -3.053069 -9.100767 -5.0396004 -4.1292505 6.140352 2.317806 -5.8065577 0.32668304 -2.8779798 1.839395 -1.3816767 2.200336 -2.5891807 13.22195 -5.206992 2.2240953 -11.175784 3.0057373 2.9024076 0.94965994 6.5290723	7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 3-aminopyrrolidin-1-yl substituents at positions 1, 6 and 7 respectively. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an organofluorine compound, an aminopyrrolidine, a tertiary amino compound, a primary amino compound and a quinolone antibiotic. It is a conjugate base of a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium.
6419706	-0.73755133 5.9055977 2.049625 -3.5939527 -3.9993598 -8.073073 -3.001716 1.4095504 -1.1417325 0.9571008 4.275244 -5.485976 -2.1883063 1.6329529 -0.96004885 -0.06269172 -1.81852 -1.4559795 -8.428244 3.2254274 -6.243507 -5.741585 -2.2435684 -4.5407677 -2.5354927 2.8769834 2.086359 2.6431973 -1.3538966 -5.8217607 0.49597102 -4.7629485 -1.5162569 3.1932514 4.348736 3.3550127 -1.7119427 3.5962493 -2.7613862 4.1714554 -3.8283393 -1.2683587 -1.213589 -1.273009 -2.3571117 1.8199569 -0.0609872 2.938162 -2.6403296 4.7733736 4.910096 1.2761664 1.7624667 1.8628772 3.422739 0.5998495 2.7958264 2.808306 -1.7950696 -1.3968005 0.044947933 -4.3606467 3.7448504 3.6237304 -1.3684734 0.15270616 3.737685 0.27890095 -1.9297242 0.25521916 1.7504934 4.712827 -3.2132304 -0.14913149 -3.9146621 -0.67751336 -3.2174952 0.636828 0.35404742 2.800734 -3.2666295 -3.9758153 -0.13188767 1.2989403 2.2012563 -4.309944 2.672321 4.121527 4.576778 1.1522841 -0.7247478 -3.2774951 -0.9761658 1.2683597 1.1668415 4.224789 0.39918995 1.1600609 -3.134036 0.52554137 3.7813594 -0.13596879 -3.773919 -4.2645473 0.39557785 -3.4965034 -3.5113392 4.4043837 -0.27721557 0.11779858 -1.4286283 -3.961936 -2.618464 -0.6537378 3.6081736 -1.6976838 -2.1410608 1.9041206 2.8438234 2.8259258 2.4780362 1.6872528 -5.4183984 -0.4597633 0.84751016 -2.013914 3.9220278 6.9292917 -2.3881154 0.528123 2.8449764 2.6652124 -4.1474333 2.1873932 5.3983326 -1.0882723 -1.0421495 -1.2630055 7.8993945 -0.4834613 -2.6552703 -0.8183965 0.29055643 3.952676 6.474294 -5.9621897 -0.1803252 2.448356 -0.31120348 0.8324163 0.6554496 0.5175376 -6.6253347 0.8155774 2.1741428 1.420038 4.533568 3.118112 4.2282534 -1.2428122 -3.981927 0.5634845 -0.90901595 -3.4560108 1.6372558 -0.81347066 6.739799 -0.81627035 -1.2359996 3.066918 -0.23143327 4.90455 1.7634184 -2.014622 -2.5082805 0.8911197 6.885453 6.3815346 -2.3104963 -6.4489264 -0.90140593 -1.1363851 -5.4821253 2.3507674 1.4367884 -0.90211356 -0.20236118 0.14567354 3.4651606 2.779579 3.0852404 4.790614 1.0410854 -1.0205151 0.24958329 2.2330992 2.1514096 1.6851352 -0.6661589 -2.0354805 -0.89270556 2.0812361 2.7517455 2.1186156 3.2068853 -0.72529113 -0.7861791 0.29824382 2.5517745 0.89296097 3.9132938 -1.4605448 -0.7604898 1.9772717 -0.42309543 2.5218768 -3.1310854 0.17001112 3.376801 -1.7681127 -0.8916507 0.6662976 0.13568805 3.0667033 -5.1385784 -1.0877287 -1.7033197 2.3093534 -3.674008 3.4242265 0.5274608 2.711215 -1.5446379 0.3555901 3.2446914 -4.1177244 1.8364997 -0.24426937 -3.3047762 -2.1158183 0.41006806 -0.5485218 0.9485808 -1.5345895 6.2173395 0.6662054 -2.4572468 -0.20028639 -1.4657344 2.0423846 4.191902 2.53725 -0.46139237 4.430628 -0.065336645 -1.4457237 2.1867833 -2.443497 -0.53732514 2.3728998 2.2193856 -2.7790995 0.30936602 -0.7664088 -0.15279593 1.7405618 2.3752568 0.3749521 4.6712484 -3.7575853 2.0825293 -0.50531363 -2.819142 0.9708447 6.5698028 5.1555243 -0.007617146 -3.2725215 -0.2839821 0.32028425 -0.7849775 0.4126425 -0.1185326 1.2074604 7.09174 -1.026209 -2.0196052 0.99882716 4.3713417 2.0350702 4.1295314 -0.5325073 6.0493903 -6.590703 -1.5407509 -5.7050653 -3.428945 0.589281 4.198063 2.0741014	D-gluconate is a gluconate having D-configuration. It has a role as a metabolite and a human metabolite. It is a conjugate base of a D-gluconic acid.
9908783	0.6192757 12.385372 -4.8864784 -6.0793004 3.1604102 -8.117044 -14.798137 9.086659 0.04629013 5.766234 9.347095 -13.639949 -0.04694894 17.300947 5.6665096 -4.251835 4.8711376 0.99949723 -17.396503 4.793363 -7.530569 -0.6345424 -6.7943645 -6.11009 -2.575573 -1.7326837 -3.1260078 9.964478 -1.1648729 -9.99337 1.8301786 2.1810288 3.9902985 5.1115117 4.012148 4.62083 4.260106 4.98716 2.1816392 -4.016742 -2.1350312 2.8191931 2.078133 -5.664807 -6.361744 -1.3742046 10.130819 -3.9956748 2.3058672 2.5237877 8.840922 -2.2608948 3.5554442 6.1985035 -3.0436213 -3.5315764 -2.2097738 -10.355354 -7.5098886 -4.196132 -1.7193047 -0.41209334 1.047203 0.6849591 -5.425132 0.7158718 -2.8059502 2.9873652 -2.0508356 7.114164 -0.04310888 -0.41511053 -4.61013 -2.216118 -3.5554097 0.8241309 -5.5402784 8.688313 10.886176 9.58617 2.8124166 -4.7008405 5.6941695 5.3451214 -5.5038524 1.1065185 4.8034253 -0.9010309 9.10153 -10.052428 -4.404261 -7.7805753 1.6888669 -1.4862626 -0.512959 3.786387 -0.37568608 0.41310287 -6.4751415 1.7024654 -5.7158866 -6.3807764 -7.848812 1.0816001 5.2579494 -0.72875184 4.6024923 -4.8712487 1.4034204 5.700784 -4.9733295 -3.0156455 -6.4025154 -7.3003817 12.332708 -4.893197 6.4719563 3.7917137 6.181269 8.850159 6.2189865 -2.7898111 -13.1918745 -1.5169066 11.203848 -7.3000593 14.329648 5.152522 1.3006217 5.3780546 6.972449 1.7174431 -12.64623 5.411656 13.716537 4.494968 0.18524037 -4.90919 6.8280745 12.124573 -0.4616502 -3.0703235 0.2509088 7.731082 13.620646 -7.6724973 -4.519796 9.316851 -12.845132 0.78840035 13.274675 -5.1737165 -20.154854 1.2683461 -5.024522 -2.106595 6.5675673 4.8164806 3.1982822 -10.631126 0.97247154 -2.1569157 -13.657387 -5.491518 5.287732 -9.622507 16.817978 6.5651727 -1.4572022 -2.7549996 -0.84344625 -6.824211 13.26229 -4.923579 6.375308 -4.9367843 3.775649 -2.0758884 -1.6294303 3.157865 8.695721 -1.2168247 -0.7720015 -4.712181 9.674192 -1.6099069 -8.280598 5.6142335 -3.7816389 -2.159009 15.112788 -3.4405591 -3.8287673 -4.7415094 -7.81168 -3.5298388 -4.844165 -6.511023 -0.678389 -2.2669573 5.7697983 -11.040184 2.2976208 4.3573794 0.7370372 4.623538 2.356361 -8.724054 12.616826 5.1893387 -0.45112494 12.290847 5.186184 13.260768 4.6237483 6.186336 1.2706138 9.00016 -3.8543937 -4.8517966 3.3329835 -21.357813 -10.001298 -4.070631 -11.4641 -2.420607 10.184276 -8.8856 3.7333076 -9.083416 1.0493069 13.137573 1.126547 -4.0588994 -3.1833048 1.1001806 0.0044016466 1.1280047 4.3945403 -1.0145968 2.0796585 -12.311043 -7.877357 -0.052168664 0.0837484 -2.6855745 5.5435076 0.21040072 -5.282848 1.259664 4.8079023 8.818196 10.078135 -3.0659661 -5.55574 1.9752728 2.2932239 -9.20084 -0.39174306 -11.27798 -1.7918851 -3.1588497 -7.8740826 8.257134 -8.2562685 -0.31391817 -4.6298413 1.3469356 -2.770332 6.6301494 3.8157299 0.77652335 3.060808 8.096388 16.227232 -8.151152 7.200735 3.2103379 -2.3767936 -1.778367 -5.819133 -8.799244 -4.143722 7.13127 3.1413772 -5.897636 3.93799 -2.6439674 2.9173853 -4.187114 2.2996964 2.549321 8.9655285 -7.6750364 1.2822415 -6.723176 1.1878645 4.9730115 -2.6627529 2.3469357	IC-87114 is a member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of quinazolines, a member of 6-aminopurines and a biaryl.
14982	4.874643 11.677244 -0.99060357 -2.798705 -8.779438 -21.18225 -2.728686 -1.840344 13.578776 13.181799 10.692918 -14.648104 -12.193802 20.200817 9.083644 -1.8008019 22.274519 -8.878426 -28.925068 15.247835 -9.26801 -27.754463 -17.819656 -2.536561 -17.074991 6.5432634 0.3135863 22.86062 0.03931099 -13.817657 3.2932959 2.3214917 0.4445792 16.841736 26.745783 1.9318476 -5.2457666 13.311484 -3.70497 1.9918535 -17.997404 11.187355 19.072886 -6.0201373 -6.21669 -0.98460305 -0.51273125 3.1996002 -6.0956783 20.204945 13.673544 -10.5589 11.273628 3.1530557 13.879684 15.535246 -4.2570066 17.580317 -4.3883543 -1.8532298 13.886376 -15.254662 -5.042381 22.376793 -13.233076 -4.2578583 8.1275015 10.19203 2.4564219 -10.571201 -6.206845 3.9265966 -19.771051 -0.24364413 6.816361 -12.430377 -13.1399 24.2071 5.75496 11.556756 -11.049545 -10.627268 -4.843109 14.467813 8.611842 -9.404202 6.836215 -3.9992564 18.36649 -6.4022646 5.4738264 -3.3268201 -7.2839484 7.1104364 -2.9110048 4.145442 5.732293 6.8023777 -9.546477 -9.695086 7.8950086 -17.321928 -17.918045 1.7292308 14.504697 11.948065 -11.237458 -14.210553 -5.283504 14.766936 -16.802502 11.801537 5.764722 -4.216498 19.73322 -14.398843 -2.1126127 2.0959313 15.093568 18.041697 10.573765 8.244097 -13.048674 -8.315737 17.571478 -28.727448 25.02643 9.981829 -15.047084 15.343788 0.8883874 4.8309164 -21.966892 13.4681635 29.493177 11.591978 8.669157 2.2274823 27.044418 20.758106 -13.889729 -1.315836 4.262325 9.217728 18.986353 -17.50885 -17.135582 16.794147 -12.2678795 0.3998832 -0.8979206 -0.96556264 -15.203786 4.980049 8.646532 3.748544 20.965908 12.050965 23.708054 -10.118809 -20.037966 5.201317 -12.371112 -3.0442011 -12.466263 -2.3737705 37.287952 10.068071 -18.925364 -7.466336 9.915387 16.47868 6.6172476 0.3984937 -5.6777515 -3.5526853 8.443308 18.038664 -6.555065 3.0235422 -14.095026 6.2501874 -22.312778 -1.2480094 8.321957 -1.6525807 -8.945661 -2.1506867 5.158868 0.056006946 17.458073 10.477322 9.749533 -4.049655 6.737848 5.153964 14.631409 -1.3990114 3.8884168 3.8025599 1.1891448 3.8744237 10.019595 23.080746 6.909902 6.5434303 9.397605 0.21738267 5.454166 13.899928 2.7589805 -1.7397385 -14.362704 -12.347092 4.8934 6.357476 -2.5817385 -5.265871 5.861976 1.4656458 5.043275 -8.755641 -10.260367 6.1663566 -3.7799 -20.364239 -9.318963 7.2735023 5.5485306 11.72246 -0.38862625 6.996099 6.47905 -5.8787355 1.253447 7.189271 12.842431 -2.076448 -14.6515665 -20.43642 -10.450593 -0.116023585 -10.807266 4.354272 -4.7391186 -4.7089496 1.3513258 4.259946 -9.039015 -10.961093 6.911688 3.6899297 -10.612306 6.2017117 5.6274586 18.952995 7.7327604 -16.147736 0.69096124 2.1949286 -16.782162 -2.5140498 -6.6089287 1.3667009 -5.3417134 -9.903921 10.888796 2.2196136 14.051882 -5.9582596 1.4825 0.1428671 -2.870877 17.74195 20.156717 8.9816475 -5.978952 -0.898885 0.74180293 -3.847479 -15.048964 -7.1469707 3.178602 0.7590424 6.062549 -13.195581 -19.460024 -1.83664 21.75847 8.291868 12.554728 -9.097091 29.93693 4.4099503 -5.1558037 -27.755465 0.87121874 -10.227631 10.590627 11.567427	Glycyrrhizinic acid is a triterpenoid saponin that is the glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and a plant metabolite. It is a glucosiduronic acid, a tricarboxylic acid, a pentacyclic triterpenoid, an enone and a triterpenoid saponin. It is a conjugate acid of a glycyrrhizinate(3-).
74982266	-0.07731706 1.0455625 0.82454365 -0.75345755 -0.014395926 -2.071996 -0.11684364 1.6441926 -1.3417436 2.3707376 1.9172326 -2.357401 0.095670186 -0.12756681 -0.6102141 -2.6240122 -0.105006546 -0.7418983 -2.7832398 1.0430001 -3.7274978 -1.1721367 -2.15344 -2.97328 -0.79434675 2.686055 0.11279993 1.1926045 -1.7468748 -2.4705095 -2.84027 -2.1793754 0.80811286 2.99799 1.3383619 0.17788398 -1.5891767 3.436457 0.8854326 3.44976 -1.3448067 -2.2955399 -0.9490042 0.76116973 -3.0199692 0.622599 0.16618405 -0.2180449 -2.4035275 0.4210333 2.2691426 0.2764611 2.5881102 2.8128598 2.3801632 0.38143986 0.9890038 -0.7377505 -1.502655 -0.882409 0.5941348 -1.1692454 0.54043204 0.46704453 -0.4038062 0.8658649 0.67244047 0.10270382 0.92331547 -0.6765772 1.4666888 1.472414 -2.802051 -0.6630954 -2.3121197 -1.6844764 -1.3914886 -1.0529236 0.71260184 0.7085755 -0.5176188 -2.3553374 -1.3872329 1.1492686 0.62361807 -0.2764399 -0.18818241 3.3597379 0.010212004 1.0392655 -1.2285745 1.8946097 -0.8176489 0.95282596 -2.37424 -0.30257463 2.167903 -1.1336197 0.25211325 0.80156666 1.7871875 0.44910496 -1.1783582 -0.22956082 -2.241179 0.058624376 1.0076005 -1.0043132 1.5589161 1.8290533 -2.2833889 1.1008205 -1.8315086 -0.10722761 -0.48841965 0.8226769 1.1066818 -1.9016812 1.2046932 1.3260874 3.6016188 -1.1862862 -2.4484744 -2.1215303 0.1555179 -2.0987253 2.6482043 1.206041 0.34999982 1.2590727 2.2669668 -2.2261949 -0.07369887 0.841003 0.7328429 0.23934832 1.5495108 -0.8887122 3.7470005 -0.27659094 -1.1933882 0.2058876 1.8581105 3.4968605 3.5418582 -1.3854144 -0.19141681 2.3148096 -1.4220054 0.22373503 0.15387902 -0.4533362 -2.254398 -1.0278679 -0.53990877 0.39168024 1.7738411 1.1466336 2.5435956 0.5003363 -2.9177866 1.7315218 -1.1118048 -1.3826616 2.1752295 -2.4358454 1.2201053 1.6149051 -1.47638 1.0091642 0.29718417 0.9821912 0.8046404 -0.10327059 1.4908161 -1.3077008 3.4598148 1.2640355 0.25196934 -2.747338 1.6237895 1.2469832 -0.8870816 -0.9385277 1.8662628 0.22875834 -2.5997324 0.40390077 2.4576778 1.9724555 4.119558 3.87119 0.008427858 -0.25688407 -3.4624918 0.70875204 0.44958073 1.718777 0.7974469 -1.6193918 -3.8136487 -1.093915 1.9682902 2.8283446 -0.7591799 -1.4317244 -0.22520481 0.52282065 1.5054797 1.7496557 -2.0788388 1.4481133 0.39566034 -0.7384698 2.035862 -0.475339 -2.3603432 -0.635794 1.5756229 -0.15531683 -0.31981757 0.32231197 -1.8707132 1.7258137 -4.142579 -1.6312964 0.9489789 -0.7677883 -2.0407395 0.3590765 -1.1345247 2.096446 -1.5853882 -1.7193487 1.4642158 1.0169734 2.80121 -1.2416927 0.31859532 0.37710115 1.8360586 -0.40514183 -0.19353883 -1.5267578 0.4092006 -0.82726836 1.5764651 0.50325125 -1.0468459 1.0487977 1.6202838 1.3203672 -0.55877155 2.0497935 -0.8354919 0.77860737 2.9054031 -3.0255537 -0.29187414 -1.8093768 1.5371221 -2.0417287 0.20813403 -0.9465318 0.76202 0.42209965 1.0513768 0.44982347 2.4034762 -0.3462695 -1.3808162 1.2107215 4.131548 2.9922688 1.6226771 0.58534855 1.4331586 -0.11702525 -0.10124633 -1.3422687 -2.0114238 -1.3113014 -2.41682 -1.4695746 3.6017754 -0.41979548 0.9829248 -0.34132 1.7117636 0.1734966 5.4537187 0.36047044 1.0276563 -1.0321904 0.36140224 -1.3010339 -0.19859779 1.4892704 2.5642552 0.56763834	3-sulfinatopropionate is a monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfino groups of 3-sulfinopropionic acid. Major microspecies at pH 7.3 It is an organosulfinate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-sulfinopropionic acid.
66125	0.5320412 -0.7697463 -0.37959087 -0.3622801 3.3261104 -0.0086865425 -0.8206875 -0.44630253 -2.3926454 1.0623741 2.964292 -2.415794 0.82108253 4.6904974 1.0850149 -1.3261907 -1.1732187 -0.8406722 -4.4577513 0.5595809 0.13972598 -2.5359175 -0.51304704 0.4262129 -1.4347472 1.8322358 -1.4774638 2.7325494 0.0024065971 -3.704061 -0.07359604 -1.7416793 -0.9901128 0.37494534 1.4848872 2.0402834 -0.82835305 4.066477 1.0683455 1.0081438 -1.1120507 -0.9512348 -1.3601366 -0.14265828 -2.4493363 1.0887125 2.239669 -1.6739146 1.5820277 -1.198074 1.2516582 -1.4235919 2.731574 -1.2283126 2.028582 -1.1442336 0.5418523 -0.04990025 -0.9076737 -1.8628304 0.77651185 -2.1720061 1.6353776 1.967291 0.2124249 1.3289741 -0.17011991 -0.9493536 -0.25532204 -2.0503314 -0.9039568 -0.38664424 -1.2966996 0.99604225 1.4510081 1.1012053 -2.2674165 0.32620952 0.7559966 1.8583453 0.7564376 1.4444036 -0.4504646 2.13656 -0.3957421 -0.36254328 1.4892505 -0.5310835 2.3157544 0.65773857 -1.9711598 0.15765405 1.9869785 -1.2947531 -0.7132224 2.0995317 1.0557095 1.8094689 0.8612635 0.9477915 0.14128613 -0.6414444 0.9997417 0.8717495 -3.432547 1.1577885 -0.12584963 -1.9798484 2.0801573 2.7069063 -2.8207438 -0.28246394 -3.3526921 -1.7057333 1.905865 3.634525 0.24166645 1.8852601 0.35687613 1.0438944 2.8308825 -0.84715384 -0.121210694 1.4616205 0.6164756 -6.6970687 3.0384145 3.5672703 0.2794578 2.703673 1.2042658 -1.8904865 -1.4349647 -0.063280165 0.049235463 2.2937677 0.9990399 -0.3631531 2.9710667 0.5127078 -1.8925065 1.9544245 1.1131493 -0.17444502 2.9826884 -1.8039186 0.42817527 1.4347157 -2.1494384 -0.10282904 0.6389484 -1.2851133 -5.3969145 0.9857311 -1.2267877 0.9387067 -1.4313304 1.3185949 3.6444504 -0.267561 -0.02786097 3.5183587 -1.3517838 -2.1249645 2.2226598 -0.0157144 -0.22410241 3.7569594 0.70255697 1.6650616 2.8926206 4.2132773 0.5544286 2.863417 0.65047014 0.7170137 4.951377 0.576803 -2.2746527 -1.8683181 0.84245354 1.3501953 -1.5193624 -4.597406 2.0988743 0.24306697 -4.7752943 1.7044816 -1.1012641 0.790177 4.127274 2.9217846 -0.34808615 -1.5042295 1.2772832 -0.7736998 -0.55609155 1.6543419 1.1470634 0.75373936 0.5897651 -0.89613026 -0.18673101 -1.5381275 1.4946054 0.7680349 0.11018667 -1.1896942 1.6907772 0.18879463 -1.4202003 0.76679754 0.14162388 -0.58284104 -0.69101685 1.2105677 0.16845313 1.7966919 1.1338592 -1.0793177 0.20571679 0.962894 -0.9728902 -1.248043 -1.5810593 -1.5630572 -1.0734415 -0.8735841 1.8135492 0.02988939 3.4835553 1.221705 0.13075149 -1.9108484 1.8260269 0.42101473 0.58279616 -0.31846946 -1.8848395 -0.52657276 -1.0741942 0.43554866 1.1914475 0.083278626 -0.14278746 0.2441856 0.09333244 0.88714534 -0.32093495 0.15384993 -0.9567666 3.6416857 1.2857158 0.13941477 0.39944512 -0.40311655 0.927106 1.0024903 -1.3032429 -2.6330855 1.8306832 -0.70533526 -1.9310882 -2.1003041 2.3031564 1.0501817 1.0777578 -1.8454418 1.8034855 0.9034027 -1.1761533 -0.9241897 1.9783049 2.5229695 1.1651642 -0.51009476 0.17759338 1.436967 0.5280798 -2.8165665 -1.0227579 -0.75976247 -0.95276517 1.8549548 0.7587105 0.892365 2.331084 -0.46907488 -0.029563881 0.17424676 2.7298183 2.5043912 1.4573934 -1.5836607 1.7884161 -2.871401 -2.0940094 3.7097836 1.0056007 1.0430354	Ethyltrimethylammonium iodide is a quarternary ammonium salt whose basic unit comprises an ethyltrimethylammonium cation and an iodide anion. It is a quaternary ammonium salt and an iodide salt.
53440779	-2.1296754 3.1680036 -3.424088 -1.9817352 -0.8974758 -5.188093 -7.7206817 0.39527512 2.840708 -2.184409 9.760534 -9.413837 -2.1706614 15.060905 5.9347987 0.25279066 8.215826 -1.1033626 -15.625773 6.4242496 -3.9888792 -6.259063 1.6689612 -3.99463 0.2791437 -1.0781622 -2.2205248 10.18383 -0.99188316 -2.8149092 0.73496044 -1.8097404 7.60936 6.7528915 2.3273373 6.342399 0.3023139 1.867153 2.3863478 -2.7308242 -0.318448 0.42886114 -2.3981407 -10.866544 3.660975 -3.6444201 8.037177 -7.5567856 4.064921 6.118299 5.3827977 -2.0769968 4.9408174 6.345062 0.7164037 4.1724997 -6.4343133 -5.2076077 -5.9231243 -3.0212946 -1.9632045 -1.2420948 -2.3305464 3.8455749 -0.92420214 -1.9465426 2.3495777 5.3924646 -0.014899164 5.501444 3.3500047 -0.8871415 -1.3119063 -1.0041046 -2.6252522 -3.5227218 -5.580313 11.187949 11.154349 9.743837 -0.26531228 -5.66611 -0.18479759 0.4089831 0.7374574 -0.9267 -3.1178625 -2.1271489 11.411031 -4.206945 -2.2703135 -4.366354 0.9281582 0.43861967 1.8287396 3.448727 1.4407707 2.5729702 -2.614895 0.84356916 1.0980393 -8.706778 -8.547703 -1.590877 3.9245346 2.9093518 1.3569307 -5.703055 2.6800342 0.095527716 -4.6820307 -1.3604332 -3.4895554 -1.5859613 6.318178 -3.597679 0.79064 -0.50669575 2.5608487 5.6956754 5.5810866 -1.5460432 -4.816062 -3.1036777 6.9032636 -6.963597 7.3813434 2.1608994 -6.4355865 2.8461988 3.4268503 0.67909914 -9.959485 5.1797624 11.723621 5.233911 -0.116982445 -2.036406 4.1501107 10.107791 -2.7041452 -4.1863394 -4.474113 4.173916 9.328289 -7.75045 -2.2784655 2.8844159 -6.074785 -1.7628926 6.51004 -1.6182289 -14.596117 2.531298 -2.702865 2.5366933 7.9036083 0.9562726 -1.0107309 -7.6080194 -4.133946 0.99043727 -4.0030046 -3.990719 9.969909 -5.8138757 11.76262 7.554707 -4.252023 -3.0353885 0.42443797 3.5360029 6.8661566 -4.292818 1.7110276 -2.3603325 4.2776313 0.15894125 -3.0654695 2.1209855 3.8105223 0.34185737 -6.6935587 -4.4832144 4.204493 -2.4339714 -7.9017434 5.564995 0.861104 0.9120595 4.499524 -0.20186728 0.46795985 0.013697118 -6.2164264 -2.223266 1.1981943 -6.1620293 -2.0557568 -2.2485375 2.7611191 -7.1889453 2.6841702 2.7863243 -0.43344745 0.19689682 -2.6141374 -2.386899 4.237532 1.1198729 -6.372628 6.7775373 1.2023659 0.5069168 3.9942675 0.73866594 -0.86803627 5.2546024 -2.5997071 -2.0179539 3.2258596 -8.73969 -5.250465 -0.9327981 -4.1849327 -2.9930873 9.096773 -7.3881946 3.8957803 -6.471342 6.397564 9.80166 2.1508343 -1.8947172 -3.134162 -0.1422959 -0.6060029 0.4469613 -1.6108744 0.5823969 0.59271264 -8.154376 -3.9501913 0.9376558 0.63391113 -1.169591 6.341278 0.910635 -3.841884 0.17479943 -1.2051126 4.410394 6.3854246 -2.3047323 -4.578354 -2.5585608 3.5670893 -4.734964 4.2005305 -7.1640406 -0.5411084 -4.357573 -3.814686 5.988391 -7.3666315 0.15563238 -1.8747039 0.46057683 0.17533901 4.736384 6.2908645 -5.8320804 0.9638063 10.784973 10.4474945 -3.7071068 5.4415364 6.4403257 1.2825596 -2.2057188 -11.980974 -6.793678 -8.254374 7.2961597 4.60963 -3.7997754 3.4641294 0.29901603 6.004407 -0.35887325 0.49431708 2.3736424 7.655998 -5.219187 3.5211663 -3.519391 0.99097425 1.9659601 0.6109755 4.272344	2,4-dichlorolichexanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at positions 1, chloro groups at positions 2 and 4, methoxy groups at positions 3 and 6 and a methyl group at position 8. It has a role as a fungal metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and an organochlorine compound.
124202362	-3.311532 6.839838 -0.32492134 -3.1637838 -0.3817007 -16.82309 -5.8802 2.5941246 3.7725306 2.4565141 6.004877 -10.033419 -4.1497273 13.127245 7.61581 -2.0715244 6.540971 -2.3064978 -19.67668 9.753833 -6.467283 -10.007026 -3.6128979 -8.7533455 -2.1291997 0.4210552 -1.0067502 9.592317 -2.3527482 -4.371991 0.4246495 0.5852229 6.5866203 7.2110844 7.148118 4.7795653 -1.2190939 6.139627 2.2332127 -0.6742162 -5.469816 5.096506 -1.0475347 -6.944162 2.1576347 -4.1275454 7.420357 -2.781432 0.13403524 12.813893 9.079722 -1.3233963 6.722663 4.519133 4.223811 2.2336433 -6.747133 -2.1849725 -5.1632032 -1.0536679 -1.0286335 -4.1417785 -3.4139392 3.6016343 -4.3356843 0.7564038 2.3745856 3.282475 -1.2097993 1.8312159 2.4482267 1.6665751 -4.0755477 2.9120636 -2.411139 -7.0548515 -13.593219 14.665662 7.3069096 9.8442545 -2.0183563 -8.967385 -1.0024726 1.2948095 3.1233988 -2.0583465 1.4548769 -1.1219347 11.4474945 -5.4758067 -3.121743 -8.105928 -1.5815061 2.0154076 2.1632407 -1.4651909 4.6829715 1.3480833 -4.222966 -1.5208502 0.47694898 -8.219684 -11.49476 -2.5546165 9.301278 3.8652205 -0.6627949 -6.8814826 2.64836 1.1231076 -6.603668 -0.46958 -2.45465 -1.9614861 12.965649 -8.409038 0.8008264 2.2763207 6.5767922 9.631828 7.6702957 0.30068853 -8.877774 -3.8684075 10.404961 -14.324526 11.638221 8.707769 -9.543614 4.4514046 3.299593 3.0953124 -11.072716 6.687369 18.56846 7.3862634 0.12127133 -5.628082 7.8921266 12.561095 -6.3426604 -2.1220014 -0.38338307 6.2908783 18.450983 -10.176098 -4.4236507 5.777983 -9.997411 2.370383 13.28769 -2.8925254 -16.00089 3.319381 -2.9111834 4.619667 12.657517 2.9673212 7.7224207 -10.906238 -10.064795 0.8282822 -5.173014 -3.6151047 11.075936 -4.530363 21.976772 7.9531293 -7.1231537 -4.4283113 3.7143235 4.9242196 9.579482 -2.9411523 1.3715198 -1.6605004 8.934919 5.4936986 -6.3340764 2.459932 1.591274 -1.0282328 -13.191085 -3.5338676 4.1803217 -2.739221 -5.183606 0.2151291 -0.48057777 -0.35642007 9.046234 -1.1573738 2.879257 2.7249768 -6.365439 0.23079984 5.8428316 -0.8015139 -1.5417303 -1.7215357 0.8986541 -8.683938 4.0472183 8.79962 1.247926 1.4833496 -2.3290808 -0.44554448 5.880677 5.5474 -1.6786672 5.7960324 -2.0682118 -0.8007442 4.6465726 4.83183 -2.826379 3.81455 0.70820296 -6.0598464 1.6734245 -10.102473 -7.603435 0.20454985 -7.254135 -4.7145467 5.5791306 -1.298404 3.929996 -3.7577064 3.0192878 11.24144 3.5505655 -2.5799847 -5.519161 0.075909115 1.4900647 1.0632507 -4.226494 -4.1771326 -1.1878936 -7.637293 -6.533351 0.5755472 3.308449 -2.6461754 5.1626935 -2.5523899 -5.3985066 0.07102762 3.0069804 6.5382957 1.656775 1.7857232 -1.471029 3.8208528 3.3647332 -11.031936 -0.17976463 -5.3605866 -4.7238812 -6.852225 -4.2329235 6.55506 -7.7386503 -1.6771075 0.26414526 1.9655381 3.0212135 4.899309 3.3828807 -2.3084157 1.1589622 10.384438 16.688097 2.6652644 3.307078 2.4804442 3.6457005 1.5192825 -8.914092 -9.088444 -3.9632902 7.325491 7.94202 -7.941623 1.6581135 -2.0939806 12.10982 2.7212458 2.646029 -1.3610759 14.765883 -3.4829822 3.6173582 -10.277403 1.0285971 -3.8085663 4.8898277 7.236691	Glycitein 4'-O-glucuronide is a glycosyloxyisoflavone that is the glucuronide-conjugated form of the phytoestrogen glycitein. It is a 7-hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone, a beta-D-glucosiduronic acid and a monosaccharide derivative. It derives from a glycitein.
167161	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Iron-57 atom is the stable isotope of iron with relative atomic mass 56.935399, 2.1 atom percent natural abundance and nuclear spin 1/2.
895	0.09034166 2.951686 -0.06951386 -4.639801 2.3849127 -3.9578028 -1.4420538 5.174971 -2.8850873 2.5682037 1.6273932 -4.6757174 0.39605877 -3.863129 -1.8548853 -3.3383698 0.20837142 1.6663398 -6.54692 1.1841097 -4.0801315 -4.441754 -2.1048558 -8.78521 -0.7145161 5.313665 1.9915656 4.0191894 -3.8262725 -5.166877 -0.61326474 -3.4717345 1.0352292 5.4044304 2.5264368 4.0160155 -2.8301003 8.915568 -0.42923275 6.53642 -2.7364037 -3.8094792 -0.42485848 -0.72534716 -7.870559 0.35701036 -1.7576993 2.7256324 -1.6826146 4.6386557 3.0252438 2.282371 3.4311569 4.342266 2.8034518 -3.214061 2.530897 -0.6717341 0.90622616 -3.3563561 -0.74095964 -4.330726 3.5950363 5.6480613 0.8453264 0.27225873 1.176451 0.47426063 1.4227486 0.2150057 0.8779366 1.6996516 -4.107611 2.81471 -1.8982654 -1.5543422 -1.7280277 2.0086038 1.4369745 2.3387017 -5.079793 -3.764345 -1.4809091 4.726966 2.4985838 -0.99836177 0.30319187 3.2210379 6.6729746 -2.8603637 0.042265415 4.487354 1.8702791 2.4748392 -0.2348215 -0.9750228 1.0783194 -1.455181 1.4562793 3.9430346 2.545431 2.9714453 -3.175901 -1.0917258 -3.6627936 1.6724066 0.14297841 -0.11126337 1.8284113 5.935822 -3.9591346 2.0241625 -5.3134203 -0.5433114 1.094992 -1.6406482 0.47231057 2.4697897 1.1503077 6.0709333 5.279009 1.488643 -5.1717496 -0.7115077 1.3392823 -7.1173253 4.968533 5.7590127 0.48493144 4.4929543 7.33556 -3.2692828 -2.224865 3.6526263 4.4292574 -1.5773091 0.89108866 1.3725345 10.942561 0.8094056 -2.6750107 0.26874655 1.0738353 5.146499 6.8362913 -9.872153 -4.1684318 7.5213957 -6.5004096 1.783189 3.152105 -0.23258008 -3.3433652 2.1157522 -3.5124197 2.1143336 7.031358 6.267997 9.185006 -1.7880942 -8.107267 0.4927103 -4.306522 -4.6646585 4.4137716 -2.1160555 5.6850505 5.369783 -4.184182 3.2463043 1.4564159 3.6574504 0.64569634 0.3243033 -0.6127821 -1.4559702 9.063389 4.38582 -8.460007 -8.405488 3.1576262 -0.92289597 -3.82486 1.5303345 6.0872016 4.0641623 -1.7027037 0.12761217 2.2575862 5.0985894 4.7626815 7.3934755 -1.0970184 -1.1298263 -2.6646647 1.3012779 1.4585415 5.1010346 3.1852825 -0.7009108 -5.813946 -2.0572524 2.8716438 4.2373767 -0.8754446 -4.5017867 1.1619132 1.7575289 0.6791647 1.7433368 -1.4387866 0.9596157 2.7009902 -5.3444405 2.5584033 -0.2291427 -6.392086 -2.3846672 4.582587 -0.85404813 -0.9433579 4.863698 -4.0605965 4.3320174 -10.238056 0.6582987 -2.7449865 2.6653175 -4.196245 3.2425928 -0.9571735 1.1271374 -5.863566 -3.4385848 0.5105773 2.2641494 6.8931127 0.5364227 -1.5230021 0.8441086 0.5694657 -0.41767973 0.96397567 -0.14376256 2.576074 -1.0539913 2.0485935 -1.7351134 -2.5719252 3.5634458 6.3483753 -0.34182 -1.3913722 1.1732236 -0.7910555 -1.943357 5.439796 -5.4246335 -2.6769106 -3.5881574 1.5522735 -5.775999 -0.76090163 -1.9281296 3.0849483 -0.3703015 2.3262768 -2.0539634 5.2462535 -3.1034932 -4.1050224 0.44153225 3.974219 2.6188235 2.1923656 4.4965014 -3.283224 -3.0531254 1.1767669 -1.8906884 -3.8770573 -0.74419475 -0.089490995 -2.3975224 5.9679384 0.14405787 1.024695 0.7426183 4.371877 1.0632434 7.9330506 -0.6814698 4.062905 0.3680294 1.3115485 -6.155885 3.848475 0.41612238 4.1834116 4.094619	N-(6-aminohexanoyl)-6-aminohexanoic acid is the N-(6-aminohexanoyl) derivative of 6-aminohexanoic acid It derives from a hexanoic acid. It is a conjugate acid of a N-(6-aminohexanoyl)-6-aminohexanoate. It is a tautomer of a N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion.
16091524	-2.8173194 5.4374347 1.829135 -4.8022566 2.066553 -14.780671 -2.709913 3.3032162 4.142764 3.3611588 5.622649 -9.006434 -0.6880127 12.027068 9.341199 -0.79430413 7.9299903 -1.136503 -20.68183 8.68776 -6.3796716 -12.638449 -2.9156523 -10.114365 -1.7032986 0.643225 1.7485383 11.497257 -3.6219692 -3.8363533 -0.35119727 -2.709242 4.732772 7.3121104 7.933152 3.4773085 -1.2268069 8.693097 0.7464056 -0.6804123 -7.9034 1.1852021 0.7006315 -5.8750954 -1.7824332 -2.2344234 7.3251824 0.38904127 1.4425007 17.916574 8.615259 -0.32176176 7.015416 3.404012 4.2338843 2.2607954 -8.670767 -0.0965707 -3.5714884 -2.1366622 -2.662961 -7.208444 -1.219351 4.769033 -2.575031 -1.8274051 2.127447 1.8024966 -1.1364634 2.2940693 3.908339 1.7641568 -4.5121074 3.9004347 -2.6566145 -7.110788 -12.9751835 13.755638 5.8665214 7.860498 -2.384848 -6.9186344 -2.015192 -0.26317075 3.250615 -2.0508332 3.5251868 0.18792929 13.246852 -5.327105 -0.83644056 -4.482023 0.2721738 1.2475334 1.6118104 -1.2001324 5.621967 1.6370579 -5.9921684 -1.25423 6.0188093 -6.238208 -13.674819 -3.1636338 7.2382946 3.0386627 -0.62156844 -4.2607713 3.373561 0.81283087 -7.1793437 0.21865489 -1.7924825 -1.1671855 12.405794 -7.557208 1.0641197 -0.06933764 5.9069543 10.41284 8.573228 1.823856 -11.771025 -4.009098 9.46036 -16.20682 10.887215 9.077909 -7.8808546 6.229231 4.106026 1.5147105 -12.196285 5.4119143 18.775152 8.557439 -0.2443207 -4.114371 13.024492 11.601322 -8.655289 -0.2989806 -0.45840445 5.5644903 19.329132 -12.858918 -5.1759186 7.5859847 -12.90476 3.8504572 12.946941 -1.2781093 -16.844723 3.5156193 -5.363295 7.8463497 14.80258 7.6338034 9.189716 -8.219245 -12.147186 0.92634124 -4.43925 -5.210575 10.253693 -4.050207 23.303736 7.52517 -6.350792 -2.5194716 3.4871879 7.9861083 9.453472 -2.7593307 0.19282858 -1.2822056 10.780969 6.5449405 -7.035842 0.5655688 2.0374072 -2.3011177 -14.079923 -3.3049543 5.848548 -3.5221088 -3.851854 -0.4855047 0.43560645 2.8514636 9.088516 4.287691 2.0923781 2.962168 -6.653323 3.4227293 4.5291395 -0.57378966 -0.113814555 -1.1198602 -0.69461805 -9.268537 6.03792 8.542613 0.031899884 -2.8989947 -2.1764348 -0.9682587 4.5937524 6.7176976 -1.1286541 3.7535944 -2.7438915 -5.065424 0.5031947 3.268273 -4.9759984 3.418079 4.2210736 -7.0621037 1.0196178 -5.7109694 -5.9838395 4.795193 -10.2864065 -4.97008 0.55714357 0.033705123 2.235792 -3.3522892 5.247801 8.650679 2.3612118 -2.5881596 -4.946741 1.5361879 5.2673354 0.9235199 -6.274987 -4.7907186 0.39822665 -5.2610993 -3.523403 -1.6478326 7.0451913 -1.3090775 1.723855 -3.9111862 -2.1991422 2.229567 3.6336415 7.9378853 -1.4651077 3.0467968 -0.57165384 2.2361197 2.131892 -13.994424 -2.6160078 -3.5616748 -2.2899613 -9.322591 -3.4087775 1.5695345 -4.5243926 -2.5297413 3.159961 2.8633711 4.9248176 2.960992 2.2122695 -1.1832503 0.65552133 10.862626 14.355748 4.2535634 2.3801236 0.49804345 5.248308 1.6947308 -7.4759088 -7.9540987 -4.895306 3.6990376 11.376229 -8.919635 2.2586699 -2.976453 12.31922 2.9077222 4.0690637 -0.9791559 13.167236 -1.2094505 4.4309564 -9.880165 3.2966876 -5.0616007 6.8311796 5.32549	Ternstroside F is a beta-D-glucoside with 2-(2,4,5-trihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
5282609	2.5420039 2.635107 0.7788505 -9.454441 1.9312098 -5.4309416 -2.2233224 7.38737 -6.8806944 3.463569 4.7675295 -11.909996 1.4117813 -3.483098 -2.810504 -5.5237 -3.137483 5.713724 -9.75754 -1.0015937 -7.1097493 -4.087302 -0.14150499 -16.535244 -2.9565024 9.610155 0.6176091 10.711808 -7.496737 -5.8993683 1.2022884 -5.9662285 -1.0560224 7.4734683 7.805896 7.2134438 -7.3105516 16.728043 -3.1376183 9.42678 -2.8972979 -11.004399 -0.8525804 -2.393886 -12.792576 -1.0546844 -3.7596304 4.3031764 -0.44224125 8.707471 7.657743 4.2327237 6.25179 7.66348 5.1169257 -8.837784 2.0741713 -1.7434154 1.4973257 -3.7670712 -2.831911 -14.118601 1.7758018 16.001015 7.126654 0.8147889 -0.7448576 -0.7112359 3.282041 -2.5374286 -0.8387892 -2.1168888 -5.463389 6.9176407 -2.474481 -0.39397436 -0.65800655 7.0706816 1.491789 1.9615618 -8.452828 -1.7388608 0.28988424 8.716208 3.139084 -1.2644697 4.0662174 3.2833602 14.80928 -6.594315 2.8161278 8.543604 6.5600033 -1.6781175 1.3857883 -0.58401865 0.7314367 0.1873013 5.1032195 9.729705 5.882115 5.6707644 -6.1111846 -1.0200219 -10.652396 6.791705 1.3747708 2.9657009 3.9801323 10.941137 -5.260959 7.033692 -9.979915 -1.9020997 1.0206742 -1.6049194 -0.32120413 5.300296 6.74659 12.59012 13.311337 5.534678 -9.351076 -0.03598331 3.7280457 -16.423973 7.993666 12.517418 1.6646599 5.3977966 14.769222 -9.244912 -5.057109 4.5449557 7.0679154 -3.4431968 5.795581 4.2256484 16.790222 -2.4154835 -9.179119 1.9407058 -0.0072007235 6.0684505 12.536859 -18.779375 -7.0454473 12.37404 -9.422248 2.0257545 3.22455 -1.357187 -8.840534 4.432929 -6.008687 3.6418562 7.31405 12.664039 17.027073 -0.030410595 -11.417459 2.6057193 -6.977341 -9.679656 7.992003 1.6672493 7.3635926 12.035672 -5.2720137 8.039376 4.2646995 10.502225 -2.2440164 1.447623 -3.8525643 -2.018038 16.252762 6.58829 -16.322052 -17.269827 2.502678 1.2894588 -5.713747 2.077262 9.655146 6.206712 -3.4583435 1.3130918 6.6692686 12.305714 3.5701003 15.350342 -4.58556 -1.6020547 -1.0608515 1.3778071 0.9492229 8.750555 7.002757 1.8974252 -8.881144 -0.8583272 4.528987 5.3960204 1.0967909 -10.744575 1.9126846 0.31578848 0.72517335 0.7880639 -4.616248 -1.1629908 5.946046 -11.390659 1.130555 -1.9401472 -9.280774 -2.181813 10.456807 -4.40236 -4.567537 6.3810205 -7.147292 5.8463225 -22.528688 2.8493135 -6.15108 1.3649383 -8.531432 10.280866 -0.50067997 1.9715371 -7.5507402 -5.5538774 1.7001548 0.8766031 13.575019 0.9019478 -4.4957166 1.8582262 -2.4075313 -3.4954853 4.348248 -2.7215126 3.7963915 4.119412 3.2447505 -3.9869597 -5.8784876 7.6929264 7.2799816 -1.8579894 -1.9873037 2.8595102 0.7326251 -3.7112377 6.819364 -8.596817 -8.463865 -4.994353 1.4142566 -6.8125806 -0.79598236 -4.619673 6.69302 0.32266045 1.4619722 -8.722456 9.122582 -3.6400657 -6.685066 -5.5726557 2.1093743 3.0861928 0.7274991 12.016318 -5.095587 -4.4538107 8.096914 -6.209769 -7.7693486 -1.0988595 -2.8983932 -2.9051065 10.133106 4.406934 1.1862545 -0.06891318 7.861481 6.6896906 10.919569 3.081069 6.619865 -0.6454475 2.74472 -9.885711 7.3481107 -0.86677426 5.5456758 7.0225253	24-methylhexacosanoic acid is a methyl-branched fatty acid that is cerotic acid substituted by a methyl group at position 24. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid.
65552	-2.061276 0.55427456 0.45275676 -10.301182 -0.44214696 -8.447355 -0.6538055 5.2478027 -2.322215 -0.9288056 5.7298026 -8.685337 -0.59038526 9.123583 6.310372 -3.102221 3.7526793 -0.3352946 -12.131433 9.047092 -6.9354935 -9.6002655 -5.0560465 -7.626798 3.5078464 1.6788144 0.022687927 5.681464 -1.1654819 -1.8671165 2.10843 -2.3416204 4.60766 1.2631358 -1.3061062 5.2791014 0.8690499 3.2093487 1.2132336 2.1032007 -5.4956465 -2.9051101 -3.526931 -6.3653784 5.759873 1.1266947 8.790095 -5.4742384 -1.8726957 8.024213 8.368986 2.854329 3.7273698 9.511945 -0.2347138 3.7365046 -1.320954 -1.0926496 -3.9316232 -1.7400444 -0.6458414 -4.104519 -1.8988279 0.5810733 -2.1884372 3.579529 2.7679188 -1.2037678 -2.8014457 7.5998673 4.8791804 -3.017557 -5.800143 -2.295419 -7.9825277 -5.075365 -3.1078985 4.5491657 9.497609 6.7031426 -2.9047346 -2.2150476 -2.102989 -2.3870232 5.096321 -1.5680865 1.109854 1.6805739 8.406529 1.2134116 -3.6040487 -2.9851632 -2.7499843 1.545127 1.5026003 4.4269342 3.7717855 1.8459921 -5.633003 3.5770795 6.541215 -6.660529 -8.855326 -4.134152 -0.54238766 -1.1654449 -0.020826802 -1.0956082 1.8297288 0.20943174 -2.3376224 -1.4585121 -4.2070622 2.6364393 3.822904 -3.4977741 4.094744 1.3757133 2.0742285 6.4011855 5.383938 -3.0606303 -6.3473372 -0.44967183 6.0064645 -5.234429 4.681667 4.5189114 -4.6506543 -1.5356976 7.483512 0.8901526 -11.448159 5.173772 11.528987 7.5656934 -1.7206587 -6.3592343 8.895454 4.45018 -5.1443477 -1.0875031 -3.5517912 3.09114 11.620473 -13.397828 -0.32549012 2.824554 -4.8495703 1.9906468 6.260972 -3.1629255 -13.471034 1.3880589 -3.1660414 1.7721294 11.369488 1.6221035 -3.2063656 -3.607153 -2.5410738 0.86914617 -4.162052 -3.8490458 8.272221 -7.741621 12.351582 4.4508824 -0.35379693 -2.482029 1.0065324 1.5747856 9.646861 -5.1513357 1.3016429 -2.017619 7.776452 0.38820454 -7.725679 1.0291494 6.198543 -0.9633344 -5.714922 -1.6172608 4.6595244 -2.5999985 -5.6220307 9.19078 -0.21620983 1.348897 5.7355733 -0.6375424 0.47459102 -0.34805 -8.348823 -4.1456413 -0.044739246 -1.3902498 -0.24236152 -2.6361814 -2.1746676 -11.833674 3.751067 2.0519555 -4.858841 -3.4701903 -2.2945993 0.91405994 1.777817 3.2522395 -2.370055 8.291974 2.5756543 6.658889 6.426317 -1.4729372 -6.768553 5.0189624 0.5846557 -0.4257145 4.525087 -2.2470982 -8.76593 4.112726 -7.812476 -2.3756297 9.185021 -1.7580478 2.491713 -4.781275 3.4707267 10.048627 -0.18068588 -3.9447167 -0.49332547 -0.5757607 -1.556873 0.80210197 -1.6512622 1.6760236 2.1577578 -4.371413 -4.8384147 -1.413391 7.186802 -1.2744472 4.062688 0.004972022 -5.5530753 1.9274133 -0.23594342 8.913614 6.0548587 0.66229755 -9.456325 -3.3462176 4.170965 -8.987402 9.309394 -4.8466606 -2.842038 -7.360495 3.3429136 0.5167775 -4.7582645 1.4931748 3.9836104 2.872863 3.8153534 2.2227986 6.339161 -1.2310944 1.648463 10.4192 11.480374 -4.277664 1.7129508 3.05319 -0.4197172 0.031612873 -9.092008 -5.2910495 -10.237322 4.4552608 8.799962 -4.4415684 5.794476 2.1547658 6.233704 -0.77133965 6.1500006 -3.072336 6.769182 -4.7283783 1.2054058 -6.1670775 1.312433 1.4183155 7.0758133 4.9164557	3,3',5,5'-tetraiodothyroacetic acid is a monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'. It has a role as a thyroid hormone, a human metabolite and an apoptosis inducer. It is an iodophenol, a 2-halophenol, a monocarboxylic acid and an aromatic ether.
65105	-0.3501444 1.4783293 -1.1301243 -2.7920685 -1.2880994 -3.838249 -1.2601831 -0.40298852 -1.1313719 0.019681469 2.0151892 -4.58004 0.18964456 1.5448105 -1.318182 -0.963267 -0.61699957 -1.632007 -4.798106 2.3564568 -2.5024242 -1.7915733 -0.61973214 -2.0645816 -1.9389879 -1.2516181 0.10490283 2.9358518 -1.1130602 -2.3254862 1.5791626 -1.6785088 -1.3275433 2.596842 2.7628925 1.1303648 -1.6766222 1.4727069 -0.20611122 1.6573768 0.2546386 0.18197308 -1.3622458 -1.5361487 -3.0732 -1.7946632 -0.27394837 0.15295887 0.5998745 2.7076654 2.42619 -0.17231122 0.1270037 1.2212486 0.5779144 0.0016275346 1.6111572 -1.0601634 -1.3508688 -2.4269853 -1.9069498 -3.230773 2.4363117 4.8861175 -1.9308348 1.2305706 2.3245542 2.3010063 0.07588337 0.65473205 -0.65334 2.7253559 -3.6100225 -0.3732826 -1.6877439 -0.6647879 -2.619191 2.3353639 0.8084258 4.413347 -2.7567396 0.38410014 -1.1694834 2.6347165 2.0428424 -2.1593413 -0.23673528 0.09673908 3.9798331 -0.73345697 -1.9347843 0.4807156 -0.3585043 1.156992 -0.47687244 2.4840252 0.2989552 1.0620571 -0.71949357 0.7049458 1.360016 -0.45469308 -0.7421483 -1.0660311 -0.25040364 -0.40129313 -0.5825427 -1.2395575 -1.4640069 1.449952 -1.0679283 -2.4899263 -3.6569486 0.32953793 0.31515732 0.0034313872 1.3265316 1.6512358 0.89038485 1.3752146 1.0172896 0.9037215 -1.8726578 0.75960416 0.27421725 -3.4841177 4.028109 2.6766744 0.28290704 -0.2751361 4.782849 -0.66380864 -2.9212453 2.7305565 1.3511785 -0.6346134 -0.86910635 1.5537806 4.229381 0.59818834 -1.8655514 -0.39755312 -1.9372908 0.7011729 3.4279444 -4.680702 -1.6187874 2.0961392 -2.1019237 0.2241456 -0.025581092 -0.6191534 -3.9752254 3.0831957 0.12602413 -0.15775439 0.8000294 2.410359 2.3953347 -1.7660918 -2.46727 0.34737235 -0.69206977 -2.915554 0.44423217 -2.0529501 4.5496893 2.5951426 -1.8893516 -0.1011647 -0.39404905 3.554841 0.16980745 1.5323077 -0.75825804 -1.9261215 4.048303 3.3693128 -3.8441722 -5.4622874 2.174511 0.03339781 -1.4751456 0.28331035 2.6084487 0.89411974 -2.613992 1.52399 1.7549704 3.2164702 1.7620666 2.9254463 0.9601522 -3.0470073 0.10134584 -0.75424105 1.8575449 1.0051956 1.1164924 0.1661002 -1.088165 0.00630714 0.7794829 2.2305598 0.12043829 -0.19110206 1.8877311 0.67052853 2.216658 1.4447849 0.577468 -1.3982321 -1.1128156 -0.72971064 -0.63073635 1.6101285 -1.3664459 0.63777554 1.5440319 0.53347605 -0.55470204 0.14817525 -1.11594 1.2693052 -5.2256145 0.4351802 -1.3005698 1.2009817 -2.8863618 2.2970815 1.665633 3.1700938 -2.5173984 -2.3382974 2.374728 0.87322634 1.2404962 -0.51572514 -0.9970227 -1.1328516 -0.7154499 1.9306682 1.3928131 -0.76054883 0.47011408 -0.808267 -1.0809405 -0.7284962 -2.087841 -0.3273564 1.2036929 0.6590583 -0.5331333 0.28035957 -0.4346366 0.40828213 0.6825317 -1.1455208 0.5052184 1.4483536 0.13474034 -1.4943562 -0.9814124 0.35705763 2.2499573 1.2555388 0.86943537 0.877553 1.567586 -0.4545357 -0.5604492 -2.39447 0.39703065 1.1854795 2.5891345 -0.93573767 1.1998569 0.8896403 0.44074026 -1.4378227 -4.350723 0.06420529 -1.8739204 2.2439642 3.51524 -0.2187146 0.6932154 0.3553869 1.6189638 -0.6520611 4.0757976 0.6632294 2.9277318 -3.4453971 -1.5328616 -4.2417445 -0.6157143 0.5573454 0.0318635 2.3640876	Methyl L-leucinate is the methyl ester of L-leucine. It is an alpha-amino acid ester, a methyl ester and a L-leucine derivative.
46931172	4.5196157 -0.0070548207 0.8216469 0.968137 -9.160975 2.271619 2.4199145 2.4519343 -3.417906 10.143167 -1.1064134 -2.1453602 3.6087775 -0.33676296 -3.012643 -7.92109 7.168039 -1.2751565 0.51248604 2.234915 -5.3307447 -0.76557696 -5.030054 -6.3751874 -3.2001522 4.648417 0.6510975 6.42585 -3.6735194 -5.683687 -9.478224 -2.2970655 2.638185 6.430381 3.8556416 0.581112 3.2299545 10.715252 -0.2385858 12.428163 -2.6426435 -6.458179 1.6861053 -0.9014956 -4.6995354 5.763123 1.6473627 -5.945187 -8.302769 -5.9022293 5.198453 -2.4960353 4.792094 6.8230786 4.416991 6.6759014 0.8484982 -1.554133 -1.5751272 -1.771987 8.289162 -7.2875767 -0.4920612 6.989868 0.15620267 0.84599125 0.5330543 4.1671467 3.5460544 -1.657957 4.4448466 3.9791179 -12.4165535 -3.4959712 -1.7914307 -4.0049543 -0.82734 0.41110602 6.3585835 0.63943946 -0.29043227 -6.360997 -2.4542444 5.5614634 0.664077 -4.8307147 0.7228053 9.491969 1.7487948 1.4681597 -3.7857447 2.8029892 0.4356067 0.6677739 -9.095428 4.9514136 2.3280454 -5.8748326 0.7078636 2.1012874 8.7313385 -5.54768 -6.031965 -3.7044408 -5.737783 -0.70652324 1.267556 4.1828437 4.812726 6.819044 -2.2792614 7.446049 -6.8295875 -4.6467075 0.33343983 2.0025544 -0.19064742 -5.1766553 -0.02069446 5.373808 5.298843 -1.63286 -3.739073 -1.7096921 -4.4201417 -4.1609173 4.2808437 2.667183 -0.34135494 5.181601 3.2501957 -6.5294795 -6.4807677 -0.5941819 4.516751 -2.1245809 5.101608 0.8865324 12.398011 -3.33515 -5.1129107 2.1704173 0.9476429 7.850524 3.263183 -9.140428 -3.0664942 5.8080506 -0.055440176 2.772169 -4.7080235 -5.13524 -9.092718 0.8748736 -2.4867122 1.1449001 5.713722 8.835043 4.692062 2.926526 -5.0941772 3.3849432 -4.1006784 -2.830364 -0.40414885 -4.1692557 4.722157 5.7039847 -0.9365267 3.0457313 -0.6486565 0.38055977 2.2971604 2.3482554 1.631578 -1.1056004 11.08481 6.9942822 1.0511 -2.3301523 6.500592 -3.806306 -3.242603 -4.2773733 4.5686545 -0.022872414 -12.233148 5.725579 5.6053762 3.980337 11.606168 11.631945 -0.67277765 -0.7282771 -3.9928305 7.7560773 10.940133 -0.41936997 2.7469182 0.36958182 -8.864151 -1.4274794 4.941197 9.014643 -2.4145896 -5.261307 5.7168503 -2.3083897 4.0103283 5.9284215 -1.2329056 6.7845287 3.834312 -2.128651 11.618508 -4.118468 -6.992823 -2.726914 5.6927557 3.4236562 1.2641816 -2.2159436 -2.5930238 5.2436347 -14.657681 -6.012016 1.7680637 1.9365789 1.3625882 -0.3235917 4.288658 5.8841743 -1.0007277 -3.2782211 6.905138 2.7706192 4.682996 -1.3317264 -2.0672183 -2.6411517 7.725732 -1.8403561 -6.221097 -0.7577804 -0.8077212 -7.660763 1.9506897 2.3597488 -8.424435 -3.919703 7.1242414 5.7716618 1.9827057 8.286931 -0.33021545 0.61853653 7.95885 -6.2472095 2.151837 -6.005988 3.3537362 -4.644529 1.374216 -2.6227055 -1.4461282 -0.019639969 3.9114542 -3.4955099 5.6868725 -1.1524645 -5.6048284 6.5792613 12.327519 7.959273 5.644578 -2.423523 0.3099743 1.7022142 -10.485142 -6.714567 -7.334341 0.77121824 -8.211176 -5.1549067 4.780236 -6.7578893 -2.751457 1.1675714 1.8473023 1.1526506 14.764755 -2.7046394 5.3932424 -3.6088688 -2.3522527 -7.151368 -1.755688 8.050117 14.890443 1.2332182	Iron-sulfur-iron cofactor is p-cluster from Mo-independent nitrogenases, deprotonated to pH 7.3. Unfortunately, there are no structures available, and one of the O ligands of Fe has actually not been confirmed (hence the X in the name) It has a role as a cofactor.
3034034	1.741248 7.6903553 -1.7333347 -3.179875 -1.6150438 -5.710418 -11.201716 1.537297 -3.545405 4.334322 6.65078 -6.014127 -0.3607427 12.208709 3.0170789 2.1705978 6.4845853 1.1458517 -10.013619 7.3880367 -6.605825 -0.87280256 -4.203877 -7.089078 -5.343997 -0.8607108 -0.778316 11.240597 -2.5627582 -2.1436193 2.0337765 -0.1287159 1.5774523 5.4911556 5.461159 1.3200723 1.9444592 4.071138 -1.9055551 -2.3811328 -3.5675135 1.8551363 3.6489882 -0.95414215 0.5763296 -4.854712 5.9165654 -4.5824533 0.29824764 3.0590882 6.682764 -3.0479913 4.517246 0.9173667 -0.8721701 0.9168782 -2.1984515 0.34063172 -4.8065286 -1.4814183 0.02398701 -2.2526867 -2.7405064 8.513733 -0.7180259 -2.201436 -0.91559064 -0.37744722 1.5996635 -0.08602907 -1.153903 3.8783026 -1.5051292 0.67352134 -0.7751812 -0.34769526 -5.7860093 10.493573 6.968721 7.181586 -2.059867 -3.3192143 2.9395492 4.021172 0.32533243 -4.949231 2.190419 -3.8773162 11.489326 -5.175935 -2.276079 -4.693539 -0.7880159 0.8882254 -1.00058 3.4558053 -3.2637591 -0.6944884 -3.8839345 -0.8172214 0.12654349 -5.720634 -7.052929 -3.4580877 5.254766 2.6764011 -1.7282126 -5.2649393 -1.862605 5.141121 -2.3077137 -4.8222365 -2.5709 -1.471607 8.806078 -6.790427 -0.6391214 3.149058 6.332629 3.8584158 1.935494 -0.2658902 -5.993425 0.5550252 8.513739 -8.626083 8.336348 5.381233 -2.5335436 2.1253438 2.9157248 0.29140913 -10.964197 2.9919322 9.48183 2.1290338 0.79235226 -1.8069386 2.8823795 5.2721195 -2.437855 -0.8822975 0.59640014 4.3216267 6.8611665 -4.674255 -2.9741373 5.237096 -6.9038086 3.549404 4.5547485 -1.0724624 -10.557056 1.8716159 0.8673246 -0.63437027 3.8351538 3.8493514 4.4324765 -6.491545 -4.79683 -0.42734253 -5.9507685 -3.5129476 0.41346312 -4.6943326 10.424677 4.552599 -2.2318132 -2.6381714 -2.9489675 -0.7956407 4.9630218 -3.388772 2.126484 -2.2062929 1.850771 2.1904192 -2.8523183 2.5531871 4.1790876 0.9330656 -3.6419578 -0.90732944 7.008402 -3.1997466 -5.026637 0.30369872 -0.70911145 1.9238207 9.459673 -0.9009096 0.07123205 -3.5504386 -2.9788659 1.3954775 2.3485787 -2.5545883 1.2523788 1.6327786 6.494189 -3.1119037 3.1194155 1.8093534 2.5189338 3.408859 -0.2084299 -2.8156424 4.934563 4.480413 1.6235166 4.284039 1.0936155 2.6119976 4.154317 3.1626375 0.7510763 -0.5989413 -2.9914868 -2.2727113 5.5498424 -9.715429 -3.7540581 -3.7838879 -7.285866 -1.4454589 2.2164629 -3.690988 0.03630958 -0.9361956 0.18674545 4.368718 5.0802283 -2.7272408 1.1706129 1.5652475 0.0017944649 1.9354445 0.25047246 -2.5954092 -0.15523893 -7.2667785 -2.447605 -0.97677815 -1.0110121 -0.85544896 1.4302261 1.2714118 -5.0762005 -0.1242219 4.027507 4.583735 6.4623437 -0.0730804 -2.214999 1.8853168 4.401396 -7.292029 -1.1768824 -4.2642455 -3.2849581 -0.5045696 -6.7439055 1.5819588 -8.752177 -0.7140993 -2.0746856 -1.3983972 3.0377815 4.8564053 -0.3203169 -2.866761 -1.310284 4.9692326 12.17279 -4.790577 2.616569 1.379607 -2.204578 -3.666303 -8.811422 -6.350751 -6.0315967 5.839908 2.5998535 -5.470888 -1.3434644 -2.7123559 4.146178 -0.9614513 0.43886572 0.3524676 11.207302 -3.9931357 1.0968596 -5.944618 0.006596178 -0.9030379 -0.47768253 4.9107914	Quinine is a cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. It has a role as an antimalarial, a muscle relaxant and a non-narcotic analgesic. It is a conjugate base of a quinine(1+). It derives from a hydride of an (8S)-cinchonan.
440638	-0.46436894 2.8541844 -0.56607157 -3.7451732 2.4794915 -5.0062065 -1.3577789 4.491192 -2.1673996 1.2537478 0.70961815 -4.505629 -0.9972423 -2.8049607 -2.9437544 -1.5869371 -0.33003575 0.33993843 -5.7998185 1.5574274 -3.9065053 -4.2920036 -2.9798021 -5.7228785 -0.59255445 3.108435 1.0638297 2.146681 -2.6000054 -4.520344 0.2581391 -2.6609669 1.3268677 4.3753996 2.043283 2.695331 -2.9090843 4.942409 0.21457471 5.3960223 -1.4014089 -2.1455665 -1.1412878 -0.014193639 -7.0442824 0.52308786 -1.8323473 3.527675 -1.6079125 4.536839 1.330751 1.4780787 1.4908785 3.038977 2.523112 -1.529217 3.0934167 0.015837029 0.31960756 -3.5588412 -1.3873286 -2.1321278 5.591418 3.957514 -2.0196152 2.276481 2.3154104 1.694629 0.44126812 1.386341 1.0367161 3.0569873 -4.6709514 1.2518147 -2.8572154 -1.0446908 -2.426001 1.5473585 1.2953775 3.7676923 -5.687405 -2.8702767 -1.6234765 4.795932 2.8381894 -2.0134661 0.42167646 3.4980488 5.809429 -0.6333017 -0.46520707 2.3031654 -0.8434299 2.7591603 -1.6030082 -0.14706789 0.36274073 -1.3840628 -0.3272849 3.2629783 1.8520069 3.063013 -2.591589 -1.9919316 -1.0255104 -0.8877704 -0.33311298 0.03790517 0.76124734 4.469453 -4.168304 -0.6782292 -4.201176 0.41038847 1.0524862 -2.5156698 0.9015747 2.4414263 1.7311234 4.4859557 3.0281274 1.1174171 -4.894025 -0.4712734 0.9653335 -4.7664056 5.924359 6.396735 -0.46881917 2.8912027 6.6466146 -0.9595907 -2.1191356 4.9302583 4.2777853 -1.1709152 -1.017398 0.51098144 9.661838 0.41415808 -1.3766044 -0.26447368 1.6987188 4.76779 6.128445 -7.356687 -3.7485504 6.548681 -6.1723914 1.4774106 2.875368 0.3973835 -2.3083544 1.653279 -2.3807957 1.980344 7.2683167 3.986466 6.49445 -1.4428085 -6.620044 0.19279778 -3.991339 -4.0950384 2.1211 -3.4628918 6.627621 3.385508 -3.0067773 1.3901314 0.66761607 3.1299574 1.2855936 -0.21202789 -0.19756392 -2.4414709 8.441284 5.004682 -7.8827524 -8.39875 3.3712535 -1.4715364 -3.5606658 0.8546022 5.668652 3.8100228 -0.6883489 -0.18764001 2.5210357 3.8156638 5.7926807 5.732842 0.30174607 -2.4910305 -2.8095083 1.522412 0.38468283 4.0686297 2.0887518 -1.2520971 -4.7857757 -2.6189578 2.4226787 3.3022532 -0.23357692 -2.553972 1.3701886 2.1153276 1.1649722 2.1021369 -0.65234536 0.7060417 1.0940074 -2.8762388 1.7834756 1.3553476 -5.352288 -2.2676766 2.86767 -0.15745753 -0.35483837 2.6865938 -2.7997785 3.5239792 -8.334138 -0.65749264 -3.3390985 1.6254361 -3.9471471 2.6432137 -0.5267269 1.2883644 -5.635319 -1.6648018 0.87017995 2.8219 5.2887797 0.39062032 -0.8818112 0.8055849 0.64482015 0.2715432 0.31196088 0.7915449 2.7510161 -2.4023898 0.63648355 -1.0365746 -1.9989651 2.380448 5.3912344 0.87869394 -1.1014363 2.2608018 -0.95533097 -1.3535736 4.689765 -5.3596187 -0.011860043 -1.4981437 1.5692403 -4.462609 -0.56038696 -0.97205764 3.4410102 -0.5427614 3.13333 0.29360574 4.4106827 -2.47425 -3.0469 1.4495089 3.1248684 1.952001 3.9356372 2.4108355 -1.8790095 -2.0927467 -0.7789608 -0.56367683 -2.9589849 -1.8286855 0.4160188 -1.1348962 5.6953635 -1.5141351 1.0267154 0.8351013 2.641799 -0.13838053 7.1063933 -1.5676581 4.1909833 -1.341424 0.060719695 -5.617849 1.8817374 0.2539606 2.6024342 3.0667536	Beta-alanyl-L-lysine is a dipeptide consisting of beta-alanine and L-lysine units joined by a peptide linkage. It is a tautomer of a beta-alanyl-L-lysine zwitterion.
40490688	2.925928 7.4668064 2.1543236 -5.8987064 -2.7173138 -6.4585447 -5.7398977 2.8974366 -8.516603 6.3718085 10.512132 -8.081079 2.7350385 1.1730781 0.23112696 -3.8453286 2.1492891 3.7645075 -11.070206 2.1803563 -4.5240245 -3.9049885 -0.6170668 -10.099087 -4.539137 6.5804033 2.7694805 9.871599 -5.040539 -7.8311644 -0.7336024 -6.9638696 -3.4405646 5.5460324 11.173241 7.00039 -1.3183498 9.736268 -2.2826827 7.26665 -0.37305906 -8.770191 -1.2800846 -1.8020297 -8.735463 3.086479 -0.6040758 2.6281168 -3.0306442 5.4165583 8.579167 4.6913667 7.158327 6.729805 3.8647387 -4.5816526 1.4279151 0.6054427 -0.5322768 -3.9433396 0.15606534 -10.1564 0.9641792 11.51571 2.6873193 0.6944536 2.8823888 -0.942295 3.1915693 -7.156607 3.946149 0.195969 -5.3709197 1.6719313 -2.97272 2.8734791 -3.0156386 6.844011 3.302626 1.9590819 -4.8535857 -1.6898329 2.37503 8.7733755 2.875144 -2.6163108 0.72494584 2.093215 10.06065 -5.935726 1.6432192 2.3267395 6.0434446 -1.8811486 -0.83545136 1.9828465 -0.3723839 1.0531671 0.9022927 3.6280823 4.8896313 1.5140418 -6.0177217 -3.244653 -6.8489976 3.4992359 -1.6827329 2.3798246 3.5588415 6.7661767 -4.8825097 0.108961284 -10.786391 -4.055192 0.47037745 0.8812274 -5.8786488 6.037087 6.6397443 8.948426 12.377834 1.5866908 -0.35062662 0.606529 6.205127 -14.4762 8.2801075 13.259914 -4.411799 8.144231 10.211892 -5.520398 -5.0030336 2.701173 7.9571733 -4.21042 2.3367305 0.115541235 13.372937 1.9278512 -3.749617 -0.13714753 2.3387098 5.9016542 9.320983 -14.44874 -2.653067 8.397795 -6.219574 0.29887065 -0.8318066 -1.2790632 -11.198815 2.3751988 -1.4111958 1.464124 2.3646424 8.534473 13.262621 -2.4773293 -10.815795 5.1050944 -1.6643777 -6.4285893 7.856475 0.3210367 3.8807812 7.640677 -3.2601619 6.932033 0.49623525 8.693065 -0.36405426 1.9543587 -1.4520886 1.972465 12.166114 5.478004 -6.8541055 -8.652717 0.8226155 1.6816016 -5.8096385 1.8406134 7.4210434 1.7644814 -3.1437309 -0.5593387 5.2906914 7.910488 2.7703054 11.438975 -0.32632056 -2.2601244 1.78124 5.22416 4.859732 4.9088535 4.0735574 0.9655282 -1.5433862 2.221741 3.4566615 1.0791454 4.1669135 -5.0112653 0.03094871 -3.120657 2.9208963 -1.14294 -1.7250627 1.0664679 5.750905 -7.2402964 2.976692 -2.0701876 -1.7858316 -5.7091637 6.600753 -4.279924 -3.3526492 7.4031596 -4.7446346 4.475798 -15.91999 3.4378781 -6.6514745 -0.40043896 -6.276886 5.8313136 3.6654754 1.6300064 -2.416108 -4.5335474 4.539252 -1.5378504 9.969923 -2.47042 -7.091544 -4.6135263 -1.374105 -1.7026047 1.8575021 -3.111984 3.511311 3.870333 -2.2921464 -0.06941307 -4.3361 9.8559 9.194446 1.8655386 -0.9696574 4.218864 2.8672836 -4.8124804 8.9398155 -3.3715434 -7.863851 -4.2445016 5.4212546 -5.0977116 -2.619097 -3.8737218 2.4623957 3.3334997 5.464245 -4.1426306 9.09483 -3.6542156 -3.4560802 -1.9052758 -0.46632016 2.5183585 1.4086493 11.669453 -0.8621888 -0.43661022 6.012121 -3.947515 -6.657059 5.0300426 -2.8994887 0.862206 9.271996 6.03904 0.34325123 -3.4341753 7.691047 6.275003 6.843143 1.9717729 6.90588 -3.685849 2.4444103 -4.495615 1.2191571 1.4919796 2.4654503 3.0738187	(5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate.
131801235	5.161719 11.987404 4.1853194 -8.306779 1.3354365 -9.364112 -4.0444713 7.6111403 -3.875317 5.9014473 10.288698 -8.232907 0.80170083 -2.318523 -0.92465615 -4.7538233 0.4799991 6.366193 -15.067195 2.2667816 -8.175353 -6.1895 -1.847497 -13.872651 -6.889611 6.8005915 1.1141622 11.276462 -7.6809 -8.626698 0.8695317 -6.585386 -4.3584905 7.8012037 11.9949255 8.061323 -3.611187 16.308731 -3.4331534 5.8158584 -3.7877817 -7.4144053 -2.7441835 -5.9392724 -11.866049 1.8115276 -0.76666373 4.7621455 -1.9833703 7.5814624 11.522876 4.8258123 8.464741 6.2082872 7.6076074 -8.7091675 1.948381 0.112966 -2.5800304 -6.3176365 -0.15426783 -13.935933 4.1556067 15.765005 5.469549 0.40647173 3.4509492 -3.6760032 6.8210883 -1.7984939 0.73574257 1.2861696 -7.9099746 6.499498 -3.6632574 2.2323053 -5.531263 8.982105 3.6069071 4.145392 -8.087078 -2.526129 1.1462085 7.148817 2.0604835 -1.610969 7.3196282 7.164498 17.272545 -7.5281477 1.6402372 5.0177197 6.7886233 -2.3657215 -1.3828416 1.1044421 4.593052 -0.9197532 7.0401525 6.9745507 8.645461 5.5551 -7.7100286 -3.020857 -10.013521 2.9934688 0.36304632 1.260946 4.2464647 10.98273 -6.461822 1.5595702 -11.747415 -2.3230994 4.289272 1.1088815 -6.3909917 4.2896156 8.307869 9.596452 15.194966 3.790112 -10.053916 -0.69438136 6.7663507 -19.253546 11.680309 16.141811 -0.7579988 10.830785 13.099659 -6.0129404 -7.264735 6.93048 12.343263 -3.1950634 4.6150174 3.4441588 18.738592 2.306596 -7.8317947 -0.75284827 -0.8610404 6.7525373 16.742981 -20.288 -3.3333414 16.017084 -11.9313755 2.2572854 4.8650947 1.2539959 -12.383081 2.5652654 -4.4399357 5.2671337 8.916643 15.91955 19.741234 -3.0849986 -14.234981 3.1444566 -8.070041 -8.771014 10.8027525 -0.8270643 11.273349 9.431917 -9.166676 9.379182 6.8571005 12.499246 0.60289675 -0.9290743 -4.3887124 -0.9572896 19.467627 8.186628 -10.078102 -14.120986 -0.11676504 2.062126 -7.818052 1.5225699 8.321795 4.938078 -0.6053496 1.2573371 6.718418 8.939153 2.855406 17.397694 -2.0902026 -0.7711563 -0.29199347 2.442439 4.285654 6.7648144 2.8210068 1.8343542 -8.641598 -1.4481565 5.5345984 6.5929875 4.67163 -6.2646537 -0.15167299 -0.83741087 1.9687454 3.5853722 -3.5117776 -1.2517667 4.2855473 -9.511654 -2.2091246 -0.34586614 -5.9441085 -1.6870252 14.6788645 -4.8705926 -4.6916194 7.2487216 -5.461713 7.6356893 -22.379824 0.40293565 -7.2455707 2.2747085 -6.487733 7.4441504 2.4685447 5.2401323 -4.8622403 -7.2542315 2.9932225 -1.1432912 15.524671 -1.3154678 -8.131853 -2.9279134 0.28532562 -2.2761827 4.697372 -6.081183 8.779907 4.1882377 -0.42897746 -2.1511252 -2.8315861 10.589704 8.235198 0.8065187 0.046070173 1.4222139 2.2397866 -4.2095413 7.9886994 -11.373581 -7.6290526 -3.0458622 3.7300055 -7.2703576 0.5909883 -6.0461626 8.512344 -0.93013984 1.9784658 -6.030665 9.964497 -6.601948 -3.9977126 -1.7535223 1.1786216 -0.52780473 6.7595167 17.65531 -4.0092807 -9.301828 9.021879 -2.3529088 -3.562134 -1.066908 -5.5077314 -1.8304902 13.24252 2.5636187 1.9983289 -3.3325725 8.75016 5.5265684 10.449833 1.7740728 10.468242 -4.0920186 5.942087 -9.251204 1.3412896 1.0499449 5.3814406 7.6472383	(S,S)-3-oleoylglycero-1-phospho-1'-glycerol(1-) is a 1-acylglycero-3-phospho-1'-glycerol(1-) that is the conjugate base of (S,S)-3-oleoyl-sn-glycero-1-phospho-(1'-sn-glycerol) obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol.
10988713	2.0806108 3.116367 -1.5768952 -1.8581281 -2.9673386 -3.3114722 -2.848832 -0.58827084 2.6355362 3.5622132 2.3169675 -2.9708936 -1.9054935 7.1312327 2.7580209 0.058921963 8.199364 -1.3753997 -7.350217 4.368823 -1.9033095 -9.765816 -4.6536727 -0.5765539 -4.5371346 1.1712176 -0.2062448 7.408193 0.008642986 -5.072654 1.5097938 -0.12909378 -0.64436454 4.549198 7.7136564 0.18950656 -0.8594032 4.0559936 -2.4711976 0.54702586 -4.6647015 3.170583 7.6476784 -2.5887525 -0.94519836 -2.1894305 0.65475214 -0.51760733 -1.7049484 3.9043553 5.684397 -3.8728266 3.4853406 0.4593629 2.925656 5.5173173 -2.2128963 4.0927963 -1.1389519 -0.17338592 4.498525 -4.9210043 -2.0237792 8.931506 -3.5238252 -0.806978 2.0695944 4.479058 0.6009897 -2.597979 -2.7148998 1.954804 -6.346711 -1.3906906 1.6398222 -3.5365787 -2.8479476 6.673866 2.9000804 4.9023237 -2.9824173 -0.91602117 0.4011749 5.0600085 1.770232 -4.0722055 2.3501234 -3.285465 7.048527 -2.4514966 2.0097163 -0.042493682 -1.8094306 1.6699344 -1.8284911 2.586537 0.7928848 2.4232469 -3.9477267 -2.3538687 2.8957105 -6.3437138 -5.4780827 0.28759438 5.86688 2.7704608 -3.0066936 -5.494069 -3.0481694 4.368071 -3.686844 3.2677977 1.5341328 -1.0899788 5.6447124 -4.2767015 0.7615669 -0.4345476 4.6868525 5.2941523 2.0179253 1.1775268 -2.7980971 -1.3567425 5.379196 -8.009086 7.2468405 2.007817 -2.9052305 4.523951 1.5965682 2.6073463 -6.808576 3.0534568 8.463572 3.5174828 2.0596778 0.4982304 7.387531 6.4060354 -2.9088845 -0.192722 -0.9420155 0.88178724 3.013458 -4.5794044 -4.5777483 4.1892724 -4.300875 -0.33259895 -1.3993866 -0.6140131 -5.7073755 2.4125426 2.792081 -1.163549 5.2217016 2.64321 4.6897416 -3.5839992 -4.310829 1.3763983 -2.1610875 -0.87396646 -4.2259355 -1.024792 8.641204 2.018829 -5.837993 -2.475669 1.8806512 4.644292 1.5190887 0.66188926 -2.4574451 -1.9645162 0.05980587 4.8373237 -1.2664615 1.153635 -1.8879725 1.2957317 -5.8890624 -0.73191744 2.1749916 -1.8598937 -5.136434 1.6997466 1.8501225 1.3233272 5.2642326 2.5682225 1.8578186 -2.0285082 2.4477665 -0.56352127 4.459306 -1.1902382 1.6858071 2.2040465 1.1828892 0.08424307 2.1625144 6.5137177 1.2532688 1.5493608 4.350402 -0.55741715 2.6150408 4.777117 0.92415994 0.5500281 -2.7827404 -4.554503 1.7402759 1.4001417 -1.486287 -1.2450633 1.4424071 -0.12617546 2.4367347 -3.3575745 -2.598576 1.3905791 -1.0553681 -5.6348677 -2.6992197 1.5793992 0.9209252 2.2490647 0.7346192 1.8635715 1.9938501 -1.9255697 0.64565086 1.0105393 1.8811966 0.16926877 -3.141991 -5.1549 -3.3279245 -0.4420317 -4.279079 1.8963662 -2.1289995 -2.9068491 -0.39873827 2.5447705 -2.8645294 -4.8747373 2.2094564 1.0684935 -2.807339 2.3772085 1.3394785 5.1417055 3.548953 -3.8325422 1.5815022 0.6933654 -5.88993 -0.40528545 -3.5530632 -1.2131068 -3.125759 -3.0501113 1.8618805 -0.1726859 3.0342112 -1.8453518 0.45189396 -1.0674295 -1.4292642 5.8543015 3.9028366 -0.51483566 -1.2797372 1.8934497 -1.5496819 -1.8602426 -6.5600615 -1.6945324 0.58050156 1.5931127 0.56167364 -4.9610825 -6.1890397 -0.35253042 5.0514154 2.5187516 2.5740566 -3.1630573 10.061451 2.1855757 -2.7233415 -9.6275 2.4358106 -3.3069522 2.188576 5.4804573	Pentalenic acid is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group. It has a role as a metabolite. It is a sesquiterpenoid, a 5-hydroxy monocarboxylic acid and a carbotricyclic compound. It derives from a pentalenene. It is a conjugate acid of a pentalenate.
6440522	-0.82225186 1.7946745 -1.7382269 0.43348232 -2.6674857 -3.048912 -3.59643 -2.5905826 0.0068804473 3.4048529 4.156002 -0.7247948 -1.888668 2.6416152 -2.0492918 0.78948534 8.759606 -2.515646 -6.367839 2.69344 -4.985805 -3.2571003 1.6775995 -3.3025558 -4.5737987 -0.17034103 1.3100477 5.846572 2.8003824 -1.0995244 -3.3797135 2.7301283 3.0149887 6.0360503 2.3207035 1.3223408 4.5961423 0.92828196 -0.7208172 0.03178308 -3.673471 0.45518893 2.8044066 -4.2565656 -4.3407874 -1.5330211 0.2999217 -2.1547012 -0.110042535 -0.9906037 3.9861813 1.8455497 4.2877355 0.61461407 1.5334723 6.873993 -0.3669703 -1.6604999 -2.0420916 -2.8841033 4.9598026 -1.2493731 -0.16123922 4.330669 -1.8061259 0.88337684 4.3447566 2.318434 4.4966908 -0.18685842 -1.7665751 5.8680277 -4.788772 -0.8546571 -2.4919395 -4.1141887 -0.25442684 2.1271641 5.133872 0.005930558 2.7813993 -1.6270745 -1.7358953 1.8194141 3.4451773 -4.394708 -0.33048478 1.7225596 5.5429816 0.61313623 -2.9048703 -5.206544 1.9826955 1.9919837 -2.3646207 1.1790656 3.349084 -0.1182982 -2.8495052 0.20715992 6.4745297 -3.7294972 -0.3202538 -1.4571091 -1.3310026 4.7720637 -2.5248775 1.2442238 -0.9247498 5.80343 -3.349809 1.2991664 0.019327063 -2.959367 -2.8884444 -3.8990748 -4.3092732 1.7561457 1.2915459 2.1247392 4.0769944 -3.5469985 -1.5904667 -2.4773374 0.8547185 -5.9583864 7.9694033 3.605939 -1.4161289 4.7409105 2.2199209 -3.1581018 -7.8026743 6.028613 6.4148483 4.644546 0.371346 -0.5034724 5.2147813 1.6798683 -0.68427974 1.6207094 2.5016973 5.275617 4.9997063 -11.46451 -5.1433754 4.983387 -3.0541897 0.47774166 -3.0635777 -4.706053 -1.1136655 4.001053 1.7196869 -1.4253387 4.201955 4.5927606 2.4757695 -2.2472384 -3.1872122 0.41675323 -0.14836055 -0.9369823 -6.7241044 -1.7118671 10.394135 1.749907 -5.5548296 -1.9345645 -1.0675735 2.6715884 5.2963853 1.2104917 3.251803 -6.2581506 4.8838654 1.0294257 -0.7908751 2.2722466 3.4587002 1.7910979 -3.977448 -2.3639328 4.2303805 1.096349 -7.921534 1.4037004 4.1238213 1.5089917 8.213312 3.6412177 2.3753748 -5.578326 2.0407803 -0.8852421 5.8666887 -1.9799912 -1.0723885 4.2342567 0.2754227 3.247864 1.0863973 4.149916 -1.0226537 0.53070617 0.15808024 -1.367573 3.2579837 1.322092 -3.0201364 2.521662 0.11716281 -1.2604946 6.4380164 1.4744419 -3.0731137 0.30434775 -1.1385055 1.3651041 3.7521284 -1.493616 -5.023126 -1.5076706 -3.3214996 -1.6845176 -1.0007591 1.294904 1.9930261 1.9822762 4.174121 8.099761 0.5733731 -2.3767965 -0.081897736 3.4471848 -0.1153892 0.5511634 -3.351688 -3.102017 -0.23359597 1.995532 -2.8868728 5.793767 -2.6835737 -1.8323786 2.7451327 3.7795076 -5.9550104 -2.1943803 1.7991908 3.1353173 1.7806376 -0.48669356 -2.803901 2.801885 3.618957 -3.4790766 2.075727 -1.1442637 -3.4542508 0.26352507 -1.2359585 -0.4227438 -2.824585 -3.5413775 3.122834 0.3038502 1.8527688 -3.197539 1.332659 -0.4530196 4.8439083 4.3266273 7.342261 -0.36817417 -1.3132861 1.5953071 -2.895798 -1.57447 -7.8336105 2.117744 -3.9702356 0.45946857 -0.69836074 0.556722 -4.9816437 -4.165258 0.6695395 3.5992856 6.3336277 1.3027881 4.7075777 -0.34193146 1.3238343 -6.5880284 2.1169035 6.192273 4.001012 2.7277274	3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid is an organofluorine compound consisting of cyclopropanecarboxylic acid having a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group at the 3-position and two methyl groups at the 2-position. It is an organochlorine compound, an organofluorine compound and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
9963963	-1.3810378 25.084764 12.369343 -16.828548 0.77164054 -50.124405 -2.059039 7.8367963 12.087067 14.755491 12.673 -23.154943 -16.702238 5.712444 7.1168404 -10.605725 9.574665 -7.978646 -64.934265 24.105503 -22.637499 -40.89528 -24.045721 -33.24007 -21.779922 18.83599 10.289602 27.77128 -7.3148823 -23.609161 9.034084 -16.762306 2.207567 29.85731 45.89492 12.949294 -19.457684 44.609333 -1.654427 12.881007 -26.58897 -5.930449 -1.7994572 -2.1515722 -23.756367 -0.35566968 -6.950495 22.109167 -7.585407 53.807697 29.252718 1.0713775 30.775345 14.610184 37.579525 -9.416228 -2.4281354 23.170849 -6.1592774 -12.09691 8.478846 -35.037758 7.212017 36.79023 -4.097361 -0.49679172 12.298948 4.507775 4.304757 -18.63833 0.89237404 7.1889033 -31.379316 16.657377 -4.626926 -10.546747 -36.28882 32.405376 2.0433373 10.023681 -33.460915 -19.098763 -8.845619 20.142036 17.430851 -9.273337 23.43181 11.843164 39.714073 -15.178073 3.2247376 8.7976675 7.9017506 6.7012835 -2.3839016 -5.655851 19.303389 5.242593 4.5265684 4.820506 30.974586 5.2880664 -37.452526 -5.5946145 4.7537823 14.956481 -4.412252 7.9972296 8.270621 28.053083 -24.038427 18.384151 -8.179367 -7.3745656 34.24306 -21.731525 -15.188222 20.33083 32.344532 33.35729 36.696125 15.108735 -35.505245 -7.7431717 24.353292 -63.584732 44.85689 39.05398 -23.757957 27.857193 19.191088 0.8175398 -36.809303 41.921505 56.77346 1.0002557 15.302348 -2.657148 59.895157 26.286617 -27.594276 0.36522385 9.118117 20.266272 63.97647 -46.848354 -24.507465 52.414948 -38.488266 5.632003 19.405502 10.1093025 -33.559357 14.647474 -5.716878 17.175817 48.006573 40.569164 65.743004 -11.47367 -55.012585 3.604282 -28.568798 -14.585492 24.22986 -3.5639737 67.969536 29.633175 -32.03112 13.474495 21.607718 38.79459 16.01877 -5.769324 -13.1870775 0.505208 56.987988 40.196884 -29.973743 -29.16377 -19.492943 5.559278 -31.057762 7.726327 16.693186 3.534601 1.2350411 -13.987882 19.390226 15.032434 20.490942 33.561756 1.6783694 9.058814 2.8763812 18.703323 9.86866 14.614808 15.529023 6.2584047 -8.826075 -2.2172847 17.911522 33.443687 15.386372 -15.884359 -0.9005681 -0.52558535 0.86114234 16.617765 0.6573379 -7.185896 -5.9440846 -22.69346 -7.4746184 17.024086 -18.063564 -4.87271 26.542408 -17.122927 -8.8026 11.278107 -11.324682 29.698162 -43.10657 -14.108011 -29.195904 11.227461 -5.4533505 27.316046 0.7176417 9.064675 -5.2611675 -6.48069 0.77182364 0.7607389 38.83807 0.59116745 -39.76573 -15.281783 -5.358027 -7.251143 5.2960606 -11.131664 25.392391 9.687233 4.2490373 -18.767101 -14.445659 11.203762 20.566832 6.2584386 -13.779601 17.21846 15.002791 8.592625 13.218107 -40.335114 -24.112953 0.29500365 -10.054301 -24.65379 3.6197457 -9.962428 14.169622 -8.96817 17.98383 1.598549 36.6268 -14.16189 -5.3698874 -4.212233 0.81817853 6.8595643 34.472572 48.94642 -11.91192 -19.824514 26.332083 6.5896153 -9.205645 -3.3928475 1.0796438 -0.4853522 37.704357 -10.425631 -11.320626 -6.6236134 36.982944 15.742723 28.465176 -11.97241 50.00359 -7.4006214 12.983525 -46.625423 1.5914861 -8.78643 26.44528 18.024797	Ganglioside GM1 is a sialotetraosylceramide consisting of a branched pentasaccharide made up from one sialyl residue, two galactose residues, one N-acetylgalactosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It is a sialotetraosylceramide and an alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine. It contains a ->8)-alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-yl group. It is a conjugate acid of a ganglioside GM1(1-).
71296192	-6.340819 13.892443 5.950805 -4.132041 -3.6498632 -34.975113 3.7456412 -0.70251274 18.17392 8.510338 2.698475 -8.861961 -14.398789 6.1185484 6.6448545 -2.5360348 9.919511 -15.06456 -40.22529 20.575611 -10.976095 -31.59277 -21.180891 -10.477145 -13.002679 4.741882 8.730027 12.985635 2.152739 -14.091403 5.8495073 -8.234187 3.637169 17.273064 27.042343 4.097198 -9.567796 19.268978 3.0235102 1.9510611 -18.642221 10.802883 0.7916674 0.2618264 -7.810035 -0.28311974 -1.6616014 13.774412 -6.659677 35.35657 16.127268 -4.782126 17.839916 6.8932953 25.41597 1.6896 -3.8737473 21.726692 -5.82819 -5.4951925 12.072713 -14.146189 5.4348674 14.285921 -13.75614 0.301534 12.968623 6.1166973 -0.055372328 -11.485692 2.2564256 8.732391 -23.182365 5.103847 -1.0644566 -9.842322 -29.36233 18.108469 1.8522182 6.2153 -20.485077 -14.973998 -9.81943 7.2722883 12.278555 -8.783182 14.985759 5.893327 17.860632 -3.390011 -2.3090556 -0.5457125 -0.28762636 11.037138 -4.3999543 -1.0432125 16.415117 3.0510192 -3.7733204 -7.5407324 19.014637 -2.7016795 -25.692144 -4.848193 14.083827 3.6721516 -7.5919304 3.2066998 2.1699479 13.010913 -14.049281 7.127086 2.236296 -2.1859171 26.243378 -16.791937 -7.8230166 12.292315 18.09296 14.902041 12.878644 6.504612 -19.834545 -7.026079 15.1781435 -31.206118 28.768343 19.286901 -20.614817 15.788749 1.0795164 12.490598 -28.711163 30.20123 38.172413 3.8470542 5.614737 -5.3806896 35.88316 23.499851 -12.214098 -2.2971325 4.418975 11.205072 37.998783 -20.899824 -12.990708 29.563421 -19.858086 2.3347015 9.855601 9.214547 -21.164923 8.7920265 5.0195646 8.28257 33.586143 19.507904 35.50093 -8.964685 -33.790356 -1.2283436 -18.054356 -2.3665721 8.295741 -6.1762056 47.476807 13.569209 -22.711922 1.4744118 13.256075 19.709482 17.198648 -3.9454615 -7.1367164 0.88465524 31.263647 28.74312 -8.130555 -5.986536 -16.67036 0.94330496 -19.758596 5.053782 3.7815568 -2.8398166 1.8705313 -10.686191 8.861955 0.4484171 15.344423 10.860017 7.075249 7.913113 3.1914434 13.058257 8.375675 3.5547981 5.580212 3.0625465 -1.2605705 -1.1974598 10.248141 23.074547 9.305756 -2.3205001 0.8159921 -0.8980313 1.1043171 12.81838 7.217931 -4.260943 -11.228982 -4.443731 -5.3103943 15.199668 -7.22128 -2.263205 11.532927 -7.308522 -1.4693681 3.1738496 -5.3937654 19.458368 -12.790483 -14.113553 -16.34016 10.793444 2.633667 12.720533 0.29185086 5.3285484 1.5118489 0.2781117 -0.34043112 1.2174519 15.785139 -0.2458238 -26.371487 -14.674353 -2.3292685 0.20151632 -1.4010196 -5.865122 15.227692 1.2442089 1.2346624 -10.905671 -7.585936 -2.3018956 10.035241 6.875715 -9.827211 11.668976 8.296238 12.181902 2.8473418 -23.191992 -9.284389 6.0534253 -10.409203 -13.048447 3.749189 -2.5154932 3.4067764 -5.9118166 12.674472 10.556336 20.48184 -7.9396095 3.0161533 2.1134977 0.743985 3.6263583 26.647694 24.27084 -5.4893875 -11.855575 11.574058 11.676733 -2.653885 -0.7793903 6.229214 2.1794379 18.103394 -15.718846 -10.61583 -3.7392354 21.341644 4.6023583 14.9742 -16.135155 33.75084 -6.4748454 4.710353 -32.12655 -6.3336697 -6.8739653 16.85185 9.866585	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-GalpNAc is a linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-galactosamine residues in a (2->6), (1->4) and (1->3) sequence. alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc in which the anomeric configuration of the GalNAc residue at the reducing end is beta. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide, a galactosamine oligosaccharide and an alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc.
134814692	2.1759431 8.543512 -6.1787653 -23.351477 -10.604092 -7.4475794 -8.778776 13.145433 -10.358281 21.341555 18.181356 -13.913682 17.803364 8.6779785 9.775333 -18.892742 12.404921 3.1018186 -32.880207 -15.748733 1.7827706 -14.157519 -11.958684 -24.83268 -11.274295 -2.3898747 7.747178 42.83475 -13.833563 -17.222563 -4.761944 -0.23159221 7.5224905 5.775598 25.882694 12.835475 -1.0534856 13.968586 0.8271255 0.057278134 14.745612 -9.751289 -0.7000797 -19.69413 -23.275013 9.932194 0.30831861 4.976549 -4.0080867 12.544772 19.416721 -9.530102 22.748714 23.895205 15.098203 -9.008688 -8.754951 -7.852523 -3.5042489 -18.683628 13.730687 -17.868807 3.4330873 30.558338 -11.119787 10.581446 6.951032 -9.956524 22.637363 -0.32811236 13.132643 11.626823 -30.451046 6.9317746 -8.444645 3.031682 -17.106794 7.4289303 11.035034 -12.967945 -16.377283 0.6023052 -7.864995 11.509144 4.2579894 0.48483533 4.8693743 -6.187675 18.755362 -6.9467707 -3.738643 10.031103 26.172438 3.1477582 -0.59771717 -1.2888981 16.40205 0.07288598 11.027372 -3.8016903 9.382164 -0.7255398 -20.228321 -11.999096 -13.730799 12.141798 -1.8141268 -4.715897 16.488907 13.171694 -10.292956 7.024869 -29.84295 -4.3853602 -8.50629 -11.021429 -12.713021 9.090544 15.179087 32.362244 25.019838 4.385926 21.5951 11.598085 4.687263 -40.56031 23.642492 24.864088 -5.067676 23.909346 16.744656 -6.032135 -24.533142 16.276014 25.256128 -7.020588 -1.7012669 9.06801 49.104076 24.084211 -18.946161 1.2504421 -3.463956 19.08822 16.320496 -62.24814 -7.9169464 10.1528 -38.18912 6.3109775 -14.265336 -1.4946344 -41.132797 17.722754 10.334011 -4.6841154 17.062078 33.351315 44.027733 -17.38426 -39.23875 10.781218 -8.040155 -24.629858 8.509793 -2.784445 5.1576667 27.371174 -19.202261 7.1670346 11.747739 27.553581 -3.137956 10.390967 -16.367426 -9.264579 32.40786 23.160969 -15.360356 -16.29625 0.59296703 0.7550518 -20.419949 -2.3956392 24.819262 9.00025 -12.115865 1.3177872 1.0981581 6.457916 1.6394664 35.525654 12.107272 -11.453498 3.475534 5.5622725 19.593904 2.4309325 5.308908 12.472513 -4.1897664 1.3990304 14.5519905 13.907999 -2.9947002 -6.9066973 7.319855 -10.319233 8.349838 2.6423857 -17.22472 10.777152 1.4986366 -25.853748 12.321777 -7.289606 7.3778834 -2.465569 23.956924 -5.8627276 -1.8576337 25.707195 -19.487448 13.053039 -34.795765 16.355244 -11.008048 7.803222 -1.8600775 7.620359 3.6150606 6.6046047 -13.142081 -16.179901 8.96595 4.0825653 11.705161 -15.621234 -12.370863 -22.206995 -4.8348513 11.121561 0.5772737 -10.520062 -5.2665668 10.267938 -1.2495079 -0.8209103 -9.371606 24.040636 8.96854 -2.8770306 1.3895879 3.6748154 5.063431 -8.403734 15.07771 -17.865335 -9.251954 -7.732251 -5.2102633 -29.272968 -12.257881 0.7767717 2.7246487 18.787174 12.2925825 8.293479 12.403942 -8.242251 -13.802853 -6.497527 12.619752 7.5499215 1.0397794 21.97986 -2.5665538 1.165944 12.162926 -0.6176085 -27.739601 26.121624 -18.219837 -5.9671764 17.643276 -4.4449296 -3.1648474 -5.4306073 28.92684 21.059023 22.80472 9.054915 14.348557 7.516306 -1.1425576 -15.943821 5.9205074 13.190674 8.353426 6.434263	Ditrans,polycis-dodecaprenyl phosphate is a polyprenol phosphate having twelve prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E-isomer). It is a conjugate acid of a ditrans,polycis-dodecaprenyl phosphate(2-).
9841162	-2.720592 4.538172 -0.028125763 -2.434695 0.70287514 -10.205004 -5.8841186 0.07577801 -0.30156124 3.7525368 7.4841385 -8.691672 -0.587917 12.273502 7.6390133 2.8055074 6.1483464 0.08740693 -13.081199 7.680152 -4.1298985 -6.117584 -1.1738276 -7.6870775 0.5222424 2.181527 -0.6289574 10.892458 -1.6640378 -1.3121327 2.342202 -2.9533205 4.174786 5.6276317 3.2112036 2.4122996 -1.2800161 4.341108 -0.8149158 -2.4832783 -4.394296 1.5786772 0.44496912 -5.2790904 2.9908123 -5.461584 6.8793926 -2.761589 2.5856094 9.760377 5.180745 -2.4263005 5.009969 1.9724165 0.67120373 2.2219849 -6.359959 -0.44755352 -3.3941355 -2.6525517 -3.895591 -3.309949 -3.2761362 4.1581635 0.5111498 -5.5681663 1.2876078 2.4140968 -1.5657773 1.7240767 2.4652126 2.3575678 -0.79649127 1.1696318 -0.49070674 -6.0777807 -9.064583 10.916198 7.269168 5.346888 1.4417584 -4.181905 -1.3262279 0.004793726 2.2127924 -2.5044887 0.8815849 -3.8705623 12.0820265 -4.7673826 -0.40342635 -5.0881553 0.21167386 -0.46101314 1.4335917 1.6546435 1.1441343 2.3205943 -4.3830123 -1.3261812 2.9395292 -7.52731 -9.830873 -1.7041384 6.707962 2.9441974 -2.013815 -4.2900615 2.7591326 1.3225672 -4.871865 -2.1720698 -1.2026279 -2.2991703 10.497222 -6.5882936 0.77481055 -0.15647903 2.853391 6.562091 5.926959 2.0524735 -6.552907 -0.8585886 9.329792 -10.520031 7.363632 6.5675945 -6.627674 4.1896553 2.2110186 1.679731 -9.386737 1.3084089 12.27862 7.241817 0.7123868 -1.9046507 7.01919 8.618228 -6.4273787 -1.0008589 -0.0020082295 4.4945393 11.377865 -8.31536 -3.2729657 3.2639165 -8.77626 4.6863165 8.433813 -2.3321586 -14.895624 2.7482886 -3.0965989 4.4574146 9.936858 2.3086286 3.5515282 -7.92624 -7.5227532 0.4272825 -2.8828042 -3.9004128 6.7072096 -2.9965029 13.434721 5.5255656 -4.090874 -3.5029247 -0.3910454 3.3466442 6.4769254 -2.7182426 0.82739234 -1.9211148 4.6184983 5.3126774 -4.9373894 2.9438617 2.7163033 -0.9997388 -9.986611 -3.4724119 5.100807 -4.040521 -3.1889641 0.0646972 0.21004015 3.1916335 4.495649 0.29273152 1.7217536 1.2365072 -7.073687 2.3737743 4.6677756 -2.435289 0.21005183 0.019207954 4.7810993 -7.4273577 5.1562986 5.4137096 1.8079975 -0.93170816 -3.0292263 -1.5004656 3.6087954 3.7735944 -1.2649953 5.068195 -0.41244137 -4.099642 2.432844 1.9564136 -1.6661704 3.2767086 0.6614739 -5.4520726 4.006748 -7.678603 -4.5617595 1.6376741 -6.687499 -4.756386 3.0690799 -1.2845038 0.11506821 -3.7716165 5.3434763 7.8466325 2.1925764 -1.7973979 -4.0421653 0.6692125 -0.8471568 1.9649926 -3.5911512 -3.2891123 -0.8445715 -6.0407786 -4.2891507 -0.15139674 2.6350374 -1.0403491 1.7554555 -0.43891317 -0.9866243 1.2520963 2.3942058 7.8556724 1.2448466 2.274934 -0.8336154 -0.6968538 3.1317976 -9.116332 -2.1064625 -3.0418077 -2.65809 -6.8047395 -3.899409 2.0253608 -7.763344 -1.5666167 0.89125615 0.7646047 2.1883552 3.3809695 1.9590352 -2.894319 -0.65328187 9.034263 10.109593 -0.74595517 3.7688498 3.0423534 2.5495872 -0.3096194 -9.833334 -6.5266137 -5.733001 4.5131874 8.081196 -7.906524 1.8817097 -1.0955462 9.836892 2.263536 0.2571132 -0.43245542 9.764955 -1.8754231 2.8982806 -7.11043 2.6471884 -4.3952284 4.641597 6.3080826	Isotaxiresinol is a lignan that consists of 1,2,3,4-tetrahydronaphthalene substituted by a hydroxy group at position 7, hydroxymethyl groups at positions 2 and 3, a methoxy group at position 6 and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a pentol, a polyphenol and a primary alcohol.
25201556	0.18443057 0.9644154 0.753662 -2.0525813 -0.53355086 -2.9958544 -0.57283694 1.6610857 -0.8283915 0.9845581 2.327966 -2.5077972 -0.15458328 -1.4831303 -1.8550777 -1.7481012 -2.5560455 -0.22344738 -2.3056905 0.7198434 -3.546454 -2.5973442 -2.6502123 -1.9256978 -0.44547808 1.9067106 0.40153927 -0.006981194 -0.75246876 -2.1527677 -0.17579596 -2.9544647 0.2614834 1.090536 1.8499203 0.5184677 -0.8357797 1.7089443 0.73002607 2.8446903 -1.3635691 -2.2815442 -0.6754714 -0.049350522 -1.9274732 1.2799768 0.02721879 0.86439204 -1.8332677 1.6448648 3.027136 -0.14961185 0.95189106 1.1988347 1.2686547 -0.43320647 1.3883165 -0.63154525 -1.1090336 -0.24894886 -0.15949827 -0.9251076 1.6171229 1.3034701 -1.4369527 1.5654762 1.0298787 0.41306967 -0.079234615 0.19566333 0.70289886 1.7964255 -1.9598031 -1.174683 -2.1589592 0.019950636 -1.086234 -0.18348089 -0.5122192 2.4288554 -2.06444 -1.9369972 -0.35467616 0.88885796 1.0843431 -1.5441035 0.9222204 2.5744572 0.1017583 1.498316 -0.5991141 0.6667166 -1.0816997 0.53816867 -2.0479763 0.8669679 0.4352718 -0.25153518 -1.2756513 -0.20017917 1.5820317 0.61585045 -1.0730652 -1.2857105 -0.80788463 -1.368507 0.8283606 -0.72539264 0.0247063 -0.080249034 -0.81072366 -1.645263 -1.3260245 0.95408595 2.3452077 -0.19930741 1.7001039 -0.55947375 1.9681911 0.80429626 1.8741038 -0.79809564 -2.9305272 -0.733243 0.0061866352 -1.679763 2.378124 2.5448885 0.31814417 -0.8410834 2.7617216 0.32650772 -0.966135 0.8533921 1.4477034 0.42448518 0.41947073 -0.3027484 3.6712608 -0.770982 0.001776576 -0.20748273 1.018652 2.400387 3.076123 -1.7345564 0.254767 2.4485536 -0.7839465 0.7101996 0.7956407 1.1142685 -2.727318 -0.9176712 0.5496332 1.0262196 3.0778923 1.2295076 0.9512028 0.089497864 -2.0138993 0.6360932 -0.43256187 -2.2547293 0.89988285 -3.256097 2.4535997 1.0178081 -1.6011828 1.431203 -0.18766528 1.5899904 0.33976683 -0.7541991 0.5918619 -0.92261565 3.370169 1.3754345 -0.88152426 -4.0834513 2.2516747 -0.0015989486 -1.6058077 -0.29170588 1.1437757 -0.13106209 -1.0959829 -0.17402294 2.0607908 1.7053093 2.422394 3.5453365 -0.019028127 -0.79929817 -2.8319976 1.2842199 -0.13571323 1.134188 0.8246343 -0.6447608 -3.0731764 -0.53991234 1.0097388 1.1168356 0.057567663 -0.49494603 1.4179596 0.46064717 1.2922318 1.4784662 -0.31790835 -0.2673387 -0.428325 0.047605976 0.2603633 0.38698035 -1.7955449 -0.15787873 1.3033321 0.30059978 -0.010690518 0.84831053 -1.0660926 1.3226051 -3.498745 -0.71317947 -1.352199 -0.7953236 -2.7049336 1.7118132 -0.70767033 2.3023221 -1.513764 -0.7206915 1.5847747 -0.33129504 2.270126 -0.61160123 0.65224093 0.6760364 1.9107165 0.33954856 -0.24329169 -0.6461064 0.8072026 -1.7257949 -1.4799061 0.9352865 -1.7340584 0.9580321 1.9897524 1.2617875 -0.47564945 1.6963385 -0.44568425 0.4577353 1.5612959 -3.8215458 1.6115867 0.13481405 0.8270304 -1.010453 0.8548156 -0.61542916 1.1807263 0.6400919 1.4548087 0.9906911 2.9219794 -0.1548908 -1.4109147 0.91664034 1.6740533 1.6006458 2.688349 -0.96171135 1.4948566 -0.48312414 -1.511201 -0.9807935 -1.0006105 -1.5090153 -2.0116622 -0.2510756 3.133323 -1.18153 0.01451448 0.59178185 1.4800731 -0.3071425 4.265458 -0.007827222 1.5201566 -1.9414963 -0.52766275 -2.671956 -0.55901396 0.1454474 2.0639954 0.59743357	3-aminoalanine zwitterion is an amino acid zwitterion of 3-aminoalanine where the 3-amino group is protonated. It is a tautomer of a 3-aminoalanine.
134716637	5.4868555 3.752319 -1.8218361 -2.3534648 -2.648296 -1.442625 -5.9176736 0.96552193 0.6126855 5.1627345 4.2746983 -3.2092543 -0.19012904 8.65392 1.9795252 -0.65888244 6.861982 -1.271486 -2.4374902 4.8845415 -4.150961 -6.4380045 -7.587462 -1.2043185 -3.8804045 0.9556071 -0.038420223 8.324589 -0.9480833 -4.7061944 0.4926583 -0.7874268 -0.5369066 4.09546 5.8032455 -0.16334933 0.68097293 3.6360474 -3.6407266 1.7244143 -5.4138722 3.227051 11.518816 0.3025857 -0.6122154 -1.6878685 2.7800593 -3.1550772 -3.8092253 1.1010754 6.2848425 -4.196411 2.9245446 0.93054354 0.7812926 4.8417115 0.29756677 2.8543594 -1.5254179 0.65032864 4.9559627 -3.8579159 -3.4725597 6.2763534 -2.5350502 -0.8205252 0.63011235 2.0303528 -0.44926035 -0.43290398 -1.3755493 1.5893495 -2.819947 -3.460507 1.7662396 -2.4367297 0.52230847 5.105912 3.407451 3.5569263 -2.434305 -2.9581115 0.55954784 4.661108 2.324751 -4.4552927 1.0116277 -3.2099557 8.04464 -2.8718328 0.5943295 -0.3259967 -3.2414496 2.1392884 -2.114717 3.4002495 -0.7479163 -0.059444502 -5.908604 -1.4174267 1.1946096 -7.725332 -4.9842224 -0.5844457 3.0778804 1.4720483 -3.6510446 -6.3407707 -2.4251003 4.006027 -3.5912 2.053289 1.1138138 0.35963082 4.9548273 -3.1563063 1.3795309 -2.7893567 4.7036033 5.0713725 2.3471155 0.34036475 -2.0164375 -0.78346694 5.8234277 -6.721593 6.126566 1.7273451 -0.67044735 5.083821 2.8313565 2.4104474 -7.6182585 1.1507565 7.0339503 3.7881963 2.5162804 1.8275063 5.8528 5.5122523 -2.0312417 -0.32383737 0.04160601 3.1404161 0.063374385 -3.845962 -3.2071319 3.33981 -2.5627055 0.66492844 -2.9685593 -1.84386 -4.177752 0.26017767 2.8635225 -1.8709688 3.2999008 2.2823284 2.4093466 -2.1588469 -3.7449234 0.423777 -4.312227 -1.7592713 -5.241636 -2.9040043 3.7670784 0.28853804 -3.202977 -2.4047132 -0.14366746 0.6314141 1.5042778 0.552717 -0.5686151 -1.0545026 -2.6960835 4.343537 0.90344745 2.4002047 0.5754781 3.0111222 -3.4228902 -1.120146 3.1658735 -2.0805557 -4.637719 1.8998264 -0.39134783 1.667643 6.2100754 2.5973144 2.3325524 -2.9764802 -1.2307335 0.29431477 3.7142184 -1.223397 0.5642781 1.2950226 1.3448052 -1.7267237 3.5484896 6.4316382 1.5574483 3.02102 4.001407 -1.0873994 2.4376314 5.7300124 0.5150577 -0.06422873 -3.263692 -2.3866844 3.2244585 0.751875 -1.2691317 -3.0771232 -0.6991745 0.6400416 4.8705287 -2.4293368 -3.51222 -1.4411579 -0.3450333 -5.661872 0.31122828 -0.5321301 -0.12151818 1.4520855 -1.3069048 -0.35152426 3.7809412 -4.219341 2.8682911 3.5221734 1.4025824 -0.21715613 1.2321916 -5.2882204 -2.019784 -2.5947165 -4.0297318 1.2205032 -4.2009506 -2.511953 1.7847159 5.4935894 -1.7298307 -4.1044683 1.6829923 3.2035174 1.0405326 0.3310067 -0.96478975 4.849595 5.0312037 -3.6531918 2.8109245 -2.7947574 -4.9621477 0.49472925 -5.288593 -0.8742971 -6.144566 -4.08627 0.6496147 0.34319592 2.9618394 -0.2442963 0.62776875 1.1821787 -0.32147524 8.720637 2.6300988 -4.94425 0.76059777 1.2752315 -3.037038 -3.807668 -7.660608 -2.3786316 -1.6095479 0.4363256 0.5833264 -5.751739 -5.237601 0.31938183 3.2758625 1.40863 3.8936167 0.0324082 7.297158 2.51518 -1.9607619 -8.161081 1.097538 -2.7614646 -0.03225185 5.469174	Zealexin A1(1-) is a monocarboxylic acid anion resulting forom the deprotonation of the caroxy group of zealexin A1. The major speciess at pH 7.3. It has a role as a phytoalexin. It is a conjugate base of a zealexin A1.
72193705	12.505945 27.971006 8.314852 -12.669464 3.3789532 -28.053461 -12.389011 14.040221 -7.0326066 21.890898 33.893875 -17.477093 5.25218 10.790434 9.500587 -13.436142 12.428698 6.3898487 -41.443607 14.887993 -18.831373 -16.732708 -16.199644 -22.980509 -23.20285 11.942029 6.7546244 29.254034 -12.35348 -20.136084 -1.05961 -7.89528 -3.4460442 17.766924 35.420998 15.727832 5.785983 25.151064 0.5958688 9.314314 -8.401989 -11.279435 -7.0185685 -9.260216 -23.144836 5.6796374 8.608702 0.32292056 -8.094514 9.63096 31.21814 5.458895 20.962866 15.483127 19.600843 -11.26632 -0.7901864 0.37823778 -8.503086 -16.297169 6.740514 -19.384794 6.115673 24.317976 0.1657905 0.96528757 10.357313 1.7536111 10.652755 -12.840506 6.6316485 3.7632818 -22.36448 6.9966063 -2.6747167 7.6923847 -22.039753 16.737251 12.038492 8.516687 -11.071632 -7.752051 2.4689646 19.910566 4.8001285 -2.8682122 8.06397 5.6306386 25.269175 -18.500443 -1.4963815 1.2340615 16.004757 -1.47797 -11.850833 -1.3873528 12.806197 -0.20330018 6.0469966 7.3533134 13.59149 8.648849 -15.321944 -1.7314903 -10.379815 3.520925 0.2871913 -1.6809506 13.317981 27.47868 -22.727701 -4.5988975 -24.108574 -9.541529 13.696035 4.0018387 -14.554924 9.627901 21.094202 21.420795 34.676327 -4.4664164 -15.202767 1.2152601 24.071352 -44.196312 37.617508 30.162874 -9.707699 32.844814 21.24612 -9.73915 -21.187675 19.69937 32.01082 -3.5445387 12.273674 -2.1551497 34.833057 21.25046 -1.302179 -6.31666 8.777799 19.711748 33.073185 -36.605434 -7.6106033 35.624237 -29.008123 -0.7996472 11.42577 -1.3979309 -32.088276 3.2640996 -6.9482594 5.3420043 13.065233 27.130247 35.32294 -14.742628 -22.769371 10.504028 -18.976795 -14.433125 20.603886 -9.550344 25.1885 22.80101 -20.405111 3.9232423 5.2841706 18.608723 9.652039 -2.1219907 2.2549112 -3.2186027 33.00277 10.316834 -3.718637 -7.279932 1.0916909 3.356567 -10.47661 -4.501542 18.341827 1.3471653 -7.348139 -5.8279004 7.2266498 5.6327868 14.621523 21.864454 4.582102 -4.7466373 -2.478312 12.388777 11.10488 -1.285579 3.8402805 2.3653624 -5.9080296 -7.258863 12.512863 14.486537 7.162405 -1.1428815 3.6272333 -10.765879 16.804539 7.7973695 -2.6733952 7.07799 9.451638 -6.3750887 4.242695 5.35299 1.3644483 -2.2960942 16.996536 -4.96723 -6.569439 3.7856302 -15.580555 9.536897 -31.327602 -3.2248852 -13.411071 -4.509447 -2.8010323 3.1133263 5.386878 14.701773 -4.1566606 -12.432285 5.179893 1.4859052 27.484196 -9.684383 -11.477339 -13.272294 3.885296 -1.5104684 0.38668954 -9.832339 10.173069 6.049556 -0.97713405 -4.291903 -7.262221 15.096507 22.950354 10.089315 5.091112 1.7705333 3.3234706 1.0315331 15.968483 -19.827929 -14.872849 -10.933125 4.9743333 -11.592213 -8.647199 -7.702579 7.9426985 -1.2321806 15.34235 0.71981704 18.77934 -8.123297 -5.7060633 4.072243 12.558814 1.5327181 16.87149 19.160099 0.3848527 -7.983912 10.144681 -1.814492 -5.123065 2.8289578 -13.6659355 4.878662 19.636087 2.6522932 1.2052625 -14.314874 13.993365 4.743555 18.420979 2.4861846 17.91677 -7.1682725 9.356855 -13.778075 -1.5754435 10.877254 4.3356376 7.2439613	(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA.
86289836	0.49737638 3.4454863 -0.13606712 -5.7622566 0.33132434 -5.3689904 -0.92979825 4.39136 -3.7749338 2.0208592 2.3865004 -8.460916 -0.7581979 -1.6219834 -1.4378219 -2.4136775 -1.8078666 2.0638638 -7.9622235 1.2125702 -5.544456 -4.8587527 -0.43158865 -10.168414 -2.4830127 4.7514133 1.3685228 6.735825 -4.3249683 -4.5127563 0.8767032 -3.711065 -1.4580506 5.495333 5.2568035 5.712227 -4.0179152 9.820798 -3.0109277 6.032015 -2.8015985 -5.0313797 -1.0632482 -1.3434125 -8.223911 -0.16098928 -1.7881633 2.7830338 -0.32733038 6.7348814 5.042444 3.256589 3.8535755 3.9105244 3.5130765 -4.2702026 2.6456585 0.3422501 0.97598416 -3.3349566 -0.99912536 -9.643286 3.3111274 9.630692 2.9803014 0.41649967 1.4870836 -0.52330434 1.2764624 -0.86121976 0.6814447 0.9880793 -4.249105 4.5602403 -2.5378757 -0.0311272 -1.243574 4.4714427 1.5778909 2.697694 -6.372738 -1.8494966 0.41552255 5.0834417 2.6303349 -3.3393934 2.9912217 2.968749 9.757617 -3.157884 0.40494782 3.325697 3.0119145 -0.4032615 0.7881249 0.9469831 -0.4012882 -0.528463 1.7032688 4.7622733 4.4265647 2.6394417 -4.7524214 -2.9423027 -4.668081 2.8093214 -1.8828337 3.308216 1.225151 6.193401 -4.1334977 1.9504358 -6.5873213 -0.94989705 1.0200129 -1.9207505 -0.9734936 4.1777315 3.77187 7.175872 6.7637935 3.7754755 -6.1644874 -0.39636597 1.1293255 -8.459998 5.795797 8.972927 -2.05777 2.5143487 9.034906 -3.9775844 -4.0814095 2.5573335 4.9730077 -3.2744393 1.4935833 2.4815762 11.855047 -1.7567194 -5.968512 0.12395939 -0.57555544 4.894534 8.606938 -11.808026 -3.3906817 6.796135 -5.3766165 1.5558274 2.0646155 -1.4495217 -6.929324 3.4097822 -2.7496605 2.455964 5.7850146 8.024077 9.78324 -0.36703035 -7.2541957 1.7379574 -3.1534898 -6.178328 4.3513193 -0.116662085 6.5613785 5.5444355 -2.742229 4.646903 1.4660709 7.196861 0.12525186 0.27624762 -2.4267027 -0.75862956 10.553274 5.244199 -9.398903 -11.040654 1.4947416 -0.372868 -5.1836104 1.4805951 5.830568 4.0031557 -2.9252603 1.2049122 5.177868 7.6198173 3.459494 9.883679 -2.294452 -1.1567526 -0.5126189 1.5327106 1.868596 4.94061 3.7024026 0.37052748 -5.0975285 0.011072993 2.6386564 3.5109308 1.6724199 -5.9508147 1.0917205 -0.25779456 1.7198344 1.2743967 -0.46336216 -0.26940474 2.3990715 -5.729293 0.103185594 -0.8200562 -5.8712044 -1.084641 6.5919046 -3.419557 -2.6562793 4.381595 -2.8206391 4.3958917 -13.929109 1.0607688 -4.0338445 2.6566167 -5.3578296 6.3621984 0.55203784 2.3465836 -4.3450613 -3.699169 2.2836363 -0.9009507 7.777002 0.54040915 -3.8528004 -0.44258857 -1.1733619 -1.3429154 2.3342574 -1.895779 4.9956365 1.7657962 -0.17128545 -2.221328 -4.212952 3.666439 5.8384323 0.2867788 -1.4187051 3.3366735 -0.50381136 -2.4265797 5.7879853 -5.116031 -4.116926 -1.1742902 1.279506 -5.0342035 0.11788961 -2.5676398 3.4626098 1.4931493 2.2376728 -4.881661 5.76755 -3.223116 -2.6989572 -2.7457201 -0.13107663 2.032002 3.485772 7.3354654 -2.9894447 -3.4291387 3.5162716 -3.6931846 -5.386676 -0.13540712 -0.6104295 -0.8547601 6.9319596 1.5533513 -0.1387389 0.53898305 5.096533 2.6733391 6.284493 1.0662923 5.6007476 -2.8478851 0.28677756 -8.620469 2.995425 -0.2686759 4.056584 4.6013484	(3R,15R)-3,15-dihydroxypalmitic acid is an (omega-1)-hydroxy fatty acid that is (15R)-15-hydroxypalmitic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (15R)-15-hydroxypalmitic acid.
5283159	4.647763 6.600299 1.2765996 -6.108948 -1.905221 -5.560334 -5.4964614 3.062428 -9.132175 6.796521 11.498526 -6.6624656 5.4811974 0.36651173 1.1314353 -5.2825475 5.6317773 4.890133 -11.317953 2.6778088 -1.3762743 -3.5960817 0.045024067 -9.698441 -4.7919936 4.404734 4.1938324 10.965283 -5.6311555 -7.0337825 -1.3096391 -4.7100987 -2.5293117 5.3224187 11.405818 7.333882 0.19618735 8.512627 1.1514752 6.427885 1.2123469 -6.561835 -0.901716 -1.7786307 -8.087571 3.614652 -0.83800036 1.3156687 -3.002077 2.757684 7.390911 5.3857827 5.138915 6.327091 1.4262863 -4.4570527 -1.8972591 0.21228532 1.7181141 -3.969888 0.62087494 -7.9114995 -0.5301372 10.671117 1.9196608 1.5220972 2.1835344 0.05031644 5.6299987 -7.978675 5.2402906 -0.83311284 -5.45876 1.3500701 -1.8184768 1.2270414 -4.5358057 7.076675 3.84208 3.844399 -4.2945733 -0.6604966 1.3750895 10.337593 2.244881 -1.2790005 -3.4314015 -0.027515262 9.3808775 -6.526065 2.441458 4.3542857 7.1977453 -0.595118 -1.7013819 -0.5838071 -0.26789132 -0.51729745 0.4138975 3.3234644 3.716355 0.7471546 -5.5548778 -1.8891274 -6.9623847 6.0473204 -1.0812862 0.058394834 4.0778813 6.3088293 -3.8706856 1.2399458 -10.837745 -5.072165 -1.1630815 1.1165178 -5.6230607 7.9124374 5.195994 9.256913 11.823493 -0.21294306 3.2179682 -0.06910856 7.2898216 -15.80352 8.486707 10.994183 -3.5411768 8.516507 9.068276 -6.4711885 -5.2167306 3.3316598 7.416537 -4.049222 2.8035445 0.27942538 12.66679 4.558304 -2.4780898 0.77142924 2.4506922 4.9282146 8.340877 -15.491386 -5.0401735 8.67988 -6.44235 -0.7221805 -1.2829063 -1.7190266 -9.087382 2.409633 -0.9687541 0.26152048 0.84918475 8.23985 13.767484 -2.9342475 -11.738288 5.9848957 -0.67034197 -5.1316824 8.653449 -0.1871363 3.5924816 10.775719 -4.2501454 4.8536325 0.37116402 8.311885 -0.5183425 4.1416707 -1.5760638 2.547278 11.933482 3.5280507 -6.947512 -5.6825366 2.854275 0.7150974 -6.41617 0.19912934 7.023482 2.9598804 -5.45238 -0.81938267 2.1538806 6.370507 3.2499747 10.696829 1.5905836 -2.366115 2.5543857 5.231815 7.299574 3.7975383 5.988369 2.2896934 -1.3998972 1.4687607 1.966206 0.99180734 1.3473151 -5.4040136 1.7501322 -3.882947 3.5005713 -1.6638817 -3.2078714 3.2479968 7.3499913 -8.692302 5.6296115 -4.2706113 -0.96385753 -7.20928 6.3770194 -3.2721248 -3.1799302 10.400527 -7.1857924 4.344798 -14.483564 5.4700403 -6.53814 0.1704823 -4.3550234 4.9908113 4.0934772 2.139826 -1.7970035 -5.2312217 1.7338066 -0.17692399 7.9497676 -3.4846053 -6.8222203 -5.9732833 -2.9638665 -1.282988 1.1496761 -2.261269 -0.22593126 3.635508 -1.49899 0.5174061 -4.3143816 9.534013 8.108734 1.4802883 -1.6061039 1.2969353 2.6272044 -5.1018558 9.545666 -2.5457194 -7.7514105 -6.4599566 4.281634 -6.4070168 -3.6738124 -3.7946892 1.4033697 2.941988 7.235168 -4.146603 7.45595 -2.9866104 -5.0748105 -2.2333903 2.1137068 3.4535089 -2.2529478 10.797757 -1.7495915 1.8339502 5.5663366 -4.3361783 -8.334368 6.513776 -2.9469826 0.92264897 6.069141 6.297073 2.0013437 -3.397199 6.7929206 6.7920556 6.1777415 1.748136 3.8549182 -0.46071315 2.742265 -2.299828 2.6896245 1.2565361 3.0347865 3.4729548	5-oxo-ETE is an oxoicosatetraenoic acid having a 5-oxo group; and (6E)-, (8Z), (11Z)- and (14Z)-double bonds. It has a role as a human metabolite, a mouse metabolite and an immunomodulator. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5-oxo-ETE(1-).
64961	-2.5268972 3.5257075 -2.1554623 -0.58868504 2.4147658 -4.5231066 -5.474278 1.9645278 -2.5608952 0.92716384 2.1875474 -2.8409972 1.5036867 6.1543074 3.4962032 -1.737125 1.4521257 1.4264603 -5.1527743 3.1247723 -3.8948622 0.3009011 0.7656403 -3.0833411 -0.32278365 -1.2804613 -1.0603908 4.358574 -2.0170457 -2.295218 -2.3104165 -0.4844079 3.2739303 1.2858456 -0.2233937 2.4400196 2.6618457 1.9260362 -0.083735324 -0.13246594 -0.36355358 2.0669174 1.594728 -2.014846 -1.0710111 -1.6495553 5.6501513 -2.098007 0.3205745 0.514545 3.1856148 -0.26183426 2.4448304 1.9771997 -2.912856 -1.81104 -2.302294 -4.223901 -4.1895394 -0.21795025 -1.4534743 1.4679403 -0.30728114 0.7042184 -1.8719819 1.946173 -3.039231 0.2736521 -0.63569474 0.56046015 -0.8594798 2.6302733 -0.894978 -0.8202597 -1.482435 0.17889452 -2.8384423 3.8030777 3.631126 5.882118 2.856215 -1.2764292 1.8648939 -0.1334119 -3.3754687 0.1827274 2.2459261 -2.091772 3.2194142 -0.78522354 -2.1551359 -3.847229 -0.58421314 0.7103417 0.88151824 0.7183317 -1.9215919 0.6971988 -5.424219 -0.71195805 -3.5184653 -1.7859267 -3.276766 -2.7369256 3.3664849 0.32670692 1.8147639 -3.7914712 0.048782393 0.6354839 -0.7719588 -4.4297543 -3.1296802 -1.6346977 5.8654284 -3.6721103 4.2401466 1.1072857 1.8278743 4.578553 1.3369505 -1.2277842 -6.1540365 -0.6682176 6.613445 -4.3195996 3.2619033 3.0665996 2.201366 0.8351214 4.1244745 0.11377988 -5.5215664 0.7156169 5.482153 2.7908404 -2.3427482 -6.0431433 0.13057114 5.1321015 -1.7286613 -0.08411968 0.8239558 3.7242184 6.478927 -3.8891888 0.28238246 -0.14001313 -5.2888565 1.981183 6.458479 -1.7802229 -10.253977 0.6638302 -0.5970546 -1.1217488 2.232828 -0.93048644 0.6027482 -6.59535 0.9973415 0.8619499 -2.850696 -3.3304071 2.7652173 -3.8223624 5.858479 1.5051764 -1.0200454 -2.5571144 -2.6938782 -2.6885216 4.80837 -1.5053834 3.0966885 -3.3985298 1.1780636 -1.9224995 -2.119245 -0.1544334 6.0345144 -1.1682578 -1.8490751 -1.3045485 4.9228587 -1.8302704 -5.762508 2.5652575 -1.8934178 -0.9155453 8.567546 -1.7174413 -1.0740612 -2.2185454 -4.012542 -0.9731438 3.1426823 -1.6339394 -1.568202 -1.971873 2.34224 -7.4349008 1.9048119 1.1596972 -0.25790516 3.1641102 0.78375417 -0.38303885 6.1592712 2.6545167 -0.45821968 6.385428 1.381969 2.2053957 4.7167554 1.0688728 -1.7513771 2.4532132 -2.5443742 -1.8790942 1.2998705 -8.038297 -4.3702846 -4.146909 -4.991606 0.5615521 4.425626 -3.197676 2.0698605 -3.0399327 -0.42540848 4.751795 2.6702282 -1.0669013 -1.6815827 0.95898306 -0.97356623 0.4473536 1.9702774 0.2823944 1.6802099 -4.6550903 -3.0034568 -0.36789232 0.07343739 -2.0401974 3.4308708 1.1249617 -2.7278945 2.0732899 2.1647277 2.7848918 2.7604256 -1.2530301 -3.5995877 0.97207755 2.5492399 -4.3217883 0.38468847 -3.9173481 -0.3463851 -0.8020293 -5.5505548 3.2015836 -5.5408087 -0.31043088 -2.780258 -0.095576346 0.86094403 2.911623 1.841639 -0.7844677 1.0439198 6.196673 7.566004 -3.6137133 3.7705214 3.193397 -0.5593177 -1.5951158 -3.7842402 -6.111905 -3.556102 4.880063 2.1612082 -3.3078952 2.7865553 -1.0533589 2.7047942 -1.5553391 1.7705225 2.446148 4.5389457 -2.4152048 1.516031 -0.9104856 0.48436826 0.7804853 1.0374641 1.8315159	Beta-carboline is the parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. It has a role as a marine metabolite and a fungal metabolite. It is a member of beta-carbolines and a mancude organic heterotricyclic parent.
2723698	-1.1995921 2.498952 -0.34856758 0.43692496 0.6742084 -2.0252554 -1.3707415 1.3766301 -1.3876283 0.57181716 1.024671 -0.8661959 1.7878318 1.5672736 1.3511204 -0.738615 0.29217723 0.9425666 -3.020984 2.5941205 -1.9570866 0.49720755 -0.69960535 -1.7375151 -0.5424096 -0.55278766 -1.0307455 0.85550797 -0.75681055 -1.9631926 -1.3583965 -0.2979648 0.8828069 0.89565 0.41517463 1.2749825 1.6928438 0.6293836 0.43348676 -0.1551137 -0.49525258 0.66268283 0.53711104 -0.67416626 -1.6668751 -0.6640698 2.6462166 -0.68957126 -1.1166867 -0.26156983 2.8098867 -0.6537149 0.9206228 0.50578743 -1.2699707 -1.813327 -1.0223941 -2.5204077 -2.3474674 0.4285816 -0.6397257 0.64731985 0.506556 1.2838099 -0.66353685 1.4654577 -2.099293 0.27442044 -0.5586825 -0.070204504 -0.8876368 2.0001793 -1.1380236 -0.23072039 -0.34550893 0.17029202 -1.5772855 0.78550756 1.1585779 2.7427108 1.8445101 -0.3461655 1.2193525 1.3722155 -2.2002437 -0.41432893 2.240922 -1.2934221 1.366518 -0.49353677 -0.48918793 -2.0139341 -0.1888014 0.40082273 -0.065455794 0.5647679 -0.49471712 -0.81388056 -2.3148675 -0.7950195 -1.8726499 -0.14935087 -1.1150331 -0.4278497 1.7604116 -0.23629992 1.900733 -1.9450318 -0.23024613 1.6875128 -0.0027318597 -2.4327853 -1.5569677 -1.1853907 1.590432 -0.9615612 1.9960508 0.31494635 0.07343626 1.7154658 0.16251953 -0.6357259 -2.3841069 -0.3877123 3.0168774 -2.3425765 1.9998626 1.1224288 1.6846318 1.346091 2.8872156 -0.92804855 -2.7805834 0.8798947 2.476023 0.3937968 -0.33067882 -2.7791014 0.027044326 2.5556097 -0.45355204 0.7346795 1.2614731 1.8114691 3.6873336 -0.32134685 -0.51596355 0.7709552 -1.7967584 1.1632638 3.2397304 -0.9938072 -4.881001 0.019583933 -0.31723887 -0.7460612 1.023005 -0.69119114 0.7314992 -3.3789408 0.21671571 -0.21069519 -2.556275 0.43949193 1.6993318 -1.9719349 3.4319072 1.4206965 -1.095267 -0.97806466 -0.97259724 -1.5890071 1.9652175 -0.55274105 2.1673834 -1.3554486 0.9001458 -0.26004553 -1.2883846 0.29280695 2.9153016 -0.2618925 -0.64343655 -0.4000002 1.851689 -0.8530593 -2.7083998 1.054841 -1.0529053 -0.9982303 4.1156354 -0.45916462 -0.8862939 -1.2644105 -1.6705163 -0.083545044 1.9877895 -0.30966958 -0.484271 -0.49496657 1.568794 -3.8156476 1.8368506 0.6024252 0.5323434 0.77870846 0.89084876 -1.1679256 2.2887251 1.9408718 -0.22759366 3.5691013 1.3910629 0.8089921 3.1273286 0.72101927 -1.2310821 2.1050472 -0.511825 -1.1649187 1.4065129 -3.9909391 -1.1618304 -1.7128208 -3.177795 0.21837336 1.5877978 -1.6078299 1.2375033 -1.6395146 0.38414282 3.1285715 1.1680454 0.07611668 -0.9377785 -0.6168929 -1.4475366 0.11642021 0.97617495 -0.08158912 1.1432298 -3.06692 -1.5133779 -0.1251663 -0.9408342 -1.400612 1.3258152 -0.3613389 -1.7827435 1.4756032 0.88118273 1.7765259 2.125277 -0.27465317 -1.3498611 0.7949488 1.1443164 -2.6879177 0.02702719 -1.5684849 -1.0302715 -0.229683 -3.3006535 0.84118795 -2.7776244 -0.9619786 -0.50773716 0.5460317 0.8897654 1.6231875 0.91064024 -0.39978385 0.63574326 2.9593594 3.0767972 -2.2955139 2.684687 2.190837 -0.07413411 -1.580589 -0.8982035 -3.5621016 -2.9756954 2.0675392 1.3255703 -1.4445124 1.1748323 -0.030101173 1.0602429 -0.5775299 0.5821272 0.21723542 1.7467468 -1.2745906 1.1290978 -0.44058344 0.0075499713 0.2692652 0.61820173 0.26967913	Pyridine-2-thiol is pyridine substituted at C-2 by a sulfanyl group. It has a role as a fluorescence quencher and an allergen. It is a member of pyridines and an aryl thiol.
152423	-2.6769204 6.390468 -0.6541949 -7.0098557 3.3117905 -9.787472 -7.4049363 5.1763563 -7.4864798 2.673202 5.7684326 -5.3763847 2.0158603 2.1179466 3.120726 -3.742087 1.7155328 0.8711092 -9.160462 5.036843 -7.6352816 -2.9399755 -0.6736324 -7.929293 1.6961468 0.23864213 0.41360247 6.2682905 -3.7420657 -7.6230054 -1.9695014 -3.8633242 2.8079262 3.3153307 -1.5019073 5.6816044 2.8699598 3.5920331 0.7063562 4.9266744 -4.337441 2.3603754 2.6958044 -3.5977802 -6.3600173 -3.1599147 7.609656 -2.2279491 -3.5106704 5.1511745 7.9499598 2.233885 2.6417892 3.6073227 -1.4034507 -2.467106 -0.37117025 -3.7896955 -5.4157734 -0.5483387 -0.9554772 0.7649952 3.1247704 1.2051079 -3.7205274 4.914435 -0.009816885 0.40683648 -1.7861626 3.1850023 -0.24972197 5.8624873 -4.8400507 1.9561732 -3.8825297 0.0060291365 -4.259372 3.8375757 4.302578 9.20504 -1.2781141 -4.406867 -0.095169045 1.8859282 -0.22270018 -2.1688223 2.2022388 -0.99244034 8.043739 -1.0840845 -1.4305636 -6.6462817 -2.6425343 4.2294927 0.86003673 1.1590095 -0.33699086 -0.68607044 -9.764487 1.4774363 -3.0792634 -1.0054313 -4.759997 -3.8521714 3.1700344 -1.3883675 0.09063806 -6.3910503 2.0145915 3.8263679 -5.7006583 -6.7358074 -6.5133433 -0.9637978 6.4352818 -4.650609 5.416134 3.2714558 0.46726573 6.8832955 1.2372898 -2.4287312 -6.006498 -1.287418 11.092613 -8.355053 6.31101 10.229733 1.3172659 1.3864491 9.524702 1.4665952 -8.065307 4.4984436 6.8480167 2.0710313 -6.00496 -7.4714684 3.4632158 3.8225708 -1.170279 -1.6493667 1.4409201 6.1946864 12.891137 -9.130124 -1.5759467 3.1187928 -9.189611 1.8840294 12.375146 -6.5551095 -11.034017 2.7832665 -3.4434671 -0.31493703 4.8594728 -0.1587795 3.05519 -9.499096 -4.222272 -2.118154 -6.305235 -5.24938 6.4753485 -5.2804613 13.4313345 4.1752033 -4.4125695 -4.1432 -2.2567275 -1.296277 6.670393 -0.55441296 4.863348 -6.5921364 8.808658 2.2323716 -12.223962 -6.011854 12.192873 -0.97119135 -6.521764 1.4658986 6.8845873 3.7428434 -8.14294 3.2071924 -2.6320338 2.256535 11.4836445 -1.4201517 -0.08250562 -5.260171 -7.0869703 -2.2533782 3.968659 2.7342207 -0.5533349 -2.8369722 -1.0744727 -13.366372 2.604365 3.9971864 -0.299473 0.5452147 3.3046012 -0.19371063 7.657 5.2828193 -0.5028328 8.040876 1.857659 1.6210726 5.9598765 3.4901538 -7.624691 2.5627708 -0.14135239 -2.4648275 3.859781 -6.682908 -8.778712 -2.9221737 -9.971579 2.279145 6.1212845 -1.2666231 -1.7151074 -1.4915265 0.92020494 10.170114 -1.3994797 -3.940371 -2.3582685 1.9189065 -1.0418856 0.87381864 2.1168866 -0.11887027 2.3487318 -3.752416 -3.471967 -0.6114672 -0.07619156 -4.39083 3.436795 -1.0096679 -7.00276 4.6585064 4.471003 8.519701 4.4121757 -1.0157553 -6.7630367 0.3298214 7.565694 -4.405372 2.1247118 -7.6284328 -1.0992291 -4.674864 -5.656006 4.080234 -5.1692996 -1.8136995 -1.3915913 3.617191 3.4541957 3.3069558 1.0875481 -0.68925583 3.214496 9.689113 12.88402 -5.9861064 2.1974962 6.581924 -0.8191167 0.23147583 -8.776092 -8.380485 -4.5717864 8.783797 6.192748 -2.3813083 6.0822487 -0.2835863 5.7426443 -2.8272908 6.881946 0.022374786 7.4814925 -3.0273528 1.4803495 -5.921901 2.2296314 0.53870845 1.6524462 5.0798206	Glycyl-L-phenylalanine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
69212	-1.4610865 3.7150455 -4.0076165 -0.5226277 -2.627373 -2.6661513 -3.3070712 1.5169864 0.8505702 2.6858575 2.3350048 -3.9432206 1.1216083 7.7296643 2.7885745 -1.5258415 2.4803016 0.082082145 -6.4097366 1.8440287 -1.3368455 -4.4807353 -2.165216 -0.37330535 -0.4421719 -0.75475407 -0.81188315 4.3643017 -0.94209576 -3.1668482 -1.340915 -1.6529645 0.97320014 3.0538564 1.1360745 3.6988387 -0.29692715 0.5018991 -0.056286395 0.6802717 0.5097789 0.38920563 2.3836834 -3.1039848 -0.6924565 -1.4074848 1.4208474 -1.4565562 -0.30617696 2.2067351 3.5840833 -0.9421293 1.4565928 2.3793533 -0.60853624 0.57968134 -0.7362886 -3.0321267 -0.9732054 -0.76810926 0.490439 -0.7392316 -2.2778864 -0.83982515 -0.95367664 0.67681074 1.241008 4.2118063 -1.5790647 1.0457948 2.0389132 0.6788847 -1.4729224 -0.06853803 -0.022078082 -2.1686926 -1.5549309 3.879668 3.273796 3.776583 0.15164256 -1.6787254 1.5477161 1.7776699 -0.1807448 -0.9220508 1.1863414 -1.5478795 4.87336 -2.7181056 -1.3567932 -0.43003744 0.8629976 -0.29272747 -1.6784656 2.6516883 1.2680404 0.94759965 -2.3784993 -0.82187676 -2.1757166 -3.812044 -4.8866243 -1.3443522 3.3160453 -0.42145124 0.6299821 -2.1140006 -0.37859535 -0.22494721 -3.1945605 -1.2795322 -1.6904732 -1.8761556 2.1437962 0.38785952 -0.2712023 -1.9246413 1.2367156 2.0198588 1.3648561 -0.8765664 -2.578264 -1.5654509 1.9357574 -2.7400377 3.2371235 1.3331182 -0.5256983 1.8675978 3.0012016 1.516867 -1.8016216 -2.2100656 4.2953095 1.9681413 1.0722191 0.98746204 1.938959 4.8438005 -1.0992018 -0.44921935 -2.4818912 1.6701052 2.4851778 -1.514034 -1.6990027 -0.6633841 -1.5046881 -0.91647667 2.0401666 -2.4530845 -7.3509126 0.7602549 -0.7052435 -0.8060827 3.2571046 0.58271307 -1.213437 -2.11632 0.8776361 2.807046 -1.7009406 -1.4748898 2.1852887 -1.728294 3.1917021 0.6122391 -2.5897095 -2.5982494 -0.5324056 0.43366602 2.1039052 -0.90790945 0.570333 -1.8438421 1.0266359 1.1040099 -0.50563675 2.0350037 1.1675093 0.2983238 -4.9689946 -2.3468223 -0.07060795 -1.6283351 -4.678791 4.068968 -0.07746717 0.56108624 2.2868807 1.478565 1.2619082 -0.1914077 -2.128759 -0.5993392 2.4366908 -1.4288324 -0.6311155 -0.89180785 -1.1087134 -4.7173796 -0.23631473 1.7483901 -0.73787194 2.3312483 1.085076 -3.053633 3.0738568 1.1388093 0.44959462 4.6684656 1.6925762 0.36852545 1.3820122 -1.3913723 -1.8734529 0.90121686 -0.79725397 -1.4553146 0.7389542 -3.3682475 -0.5666626 0.5329524 -2.394102 -2.2929204 3.814986 -0.91484916 0.5016694 -4.2389436 0.94705796 3.2117238 2.4965794 -3.2798874 0.88151395 0.41809183 -0.13126421 -1.5249273 0.8340634 -2.7708206 -2.6398485 -1.5428159 -3.075844 0.6739395 -0.95051587 -2.769906 2.5071208 0.022066534 -1.6728674 -1.1686285 2.2761304 1.7150017 -0.8219354 0.43697298 -0.77663094 -1.3135089 1.7725303 0.054957002 1.2477579 -1.4194055 -0.62663615 -2.1753092 -2.76658 2.5267906 -2.6436222 -0.06562038 1.9360869 0.3158447 -1.0279632 1.5377307 1.5494353 0.50291365 -1.0858067 4.155253 1.9151013 -1.0606811 2.1245198 3.1219463 2.084797 -1.9981244 -4.294278 -1.9624442 -0.91378075 2.4074125 3.0475404 -1.8860884 -1.1581182 2.0880146 1.5819423 0.9006667 -1.067647 2.0993595 3.3258066 0.11624454 -0.06873093 -2.0105526 3.5423563 -0.8802198 -0.9195049 2.441056	2-hydroxy-5-methylquinone is a member of the class of monohydroxy-1,4-benzoquinones that is 2-hydroxy-1,4-benzoquinone carrying an additional methyl substituent at position 5. It is a conjugate acid of a 2-oxido-5-methylquinone.
3617485	2.081997 6.065266 -2.678542 -3.4166365 2.2270665 -3.8974683 -8.8341 4.2328396 -2.801001 4.3445306 9.082938 -10.520443 0.46527612 10.595026 5.3128147 -5.063731 3.2254841 -0.36477938 -10.72314 3.2392242 -4.8321304 -4.24334 0.33980235 -4.4575562 -0.4457441 0.8006245 -3.5546687 5.1523576 -2.9887605 -6.615153 0.38095656 -0.2123244 1.9437724 5.4473834 1.3934036 4.9771447 -0.40017217 4.7583704 2.552918 -0.95694077 -1.0142748 0.52241886 -1.1413503 -5.8463407 0.14856581 -0.054438174 8.185905 -4.21096 1.517314 5.8120775 6.1441135 -0.5005409 4.406615 5.586619 0.30925244 -0.18124078 -2.4604244 -5.3560214 -4.4669423 -0.30556628 0.44046578 -4.690823 -0.94540185 1.4078058 -0.38522074 -0.048751973 1.4669856 2.7236948 -2.170636 3.7835767 2.2546792 -4.034843 -3.4950922 -0.3440817 -2.3884137 -1.1201038 -4.5016565 7.795907 9.185918 5.1749215 2.4914165 -3.2720041 1.6148068 2.816711 0.29965144 0.5079932 0.44885498 -0.18561415 7.708137 -4.4197493 -2.2144039 -4.5735908 -0.53294146 -1.9122173 1.8600491 1.4952884 2.113401 0.7215249 -1.8973713 2.4301107 -3.327359 -6.8170133 -5.1226377 0.18076755 1.5208946 1.6542207 2.5381544 -3.403512 3.047954 1.5557123 -6.822027 0.098263234 -5.087424 -2.2580678 6.286723 -1.3684435 0.8894901 0.6270875 2.651458 7.981367 7.0899467 -1.9379647 -4.720392 -3.3034828 8.941915 -7.0530133 8.016781 5.289072 -1.9073745 4.000604 4.8380265 -0.91737473 -6.989694 2.183623 7.5491743 4.4371943 -0.42646098 -3.272294 3.6844594 6.8279386 -3.3197043 -3.0475528 -2.6283708 3.7803054 9.398478 -4.706412 -1.6773483 3.5740573 -8.001732 0.25483087 7.2103643 -4.065365 -12.814045 1.3848367 -4.2365847 -0.9496371 3.1958652 2.9051816 2.054982 -6.760521 -0.34913844 -0.9104079 -5.7260613 -2.9584713 10.077078 -1.9764323 8.058858 5.996275 -2.0471323 -1.6240695 2.3397791 1.4851861 5.648714 -1.1688374 2.8460622 -1.186127 7.2095957 2.020265 -2.8947308 1.3945953 4.179962 0.1812175 -4.6969004 -4.0076256 4.3992696 0.7284663 -7.9911976 5.0484276 0.70296824 0.7464425 6.888635 -0.16397399 -3.106901 -0.27556783 -4.7992268 -3.6194856 -0.3545266 -0.9893983 -0.7115491 -1.4730314 0.9922989 -8.496009 0.48065686 2.9682574 -1.9056231 0.92153203 -0.9033714 -3.6717162 5.6198235 2.759897 -4.401978 8.751737 4.061614 3.835587 4.2407136 3.3229249 -0.12505329 4.7388983 -3.04762 -4.321987 1.14323 -10.33517 -7.5480213 -3.800381 -7.3915153 0.16815606 8.647458 -6.9619393 4.238274 -5.419966 3.1792128 10.208223 3.365739 -5.7039747 -1.6842618 1.7862254 1.2085314 2.0066457 2.6959677 -1.0860007 2.6370854 -6.888033 -3.421526 1.1073017 -1.191464 -2.5892637 7.208363 -0.12240338 -4.6170716 2.7751586 0.9473577 5.9964523 6.7846355 -0.6517774 -3.240702 0.18907212 4.2123656 -2.4835541 -0.37387303 -11.443407 2.5575776 -2.7093885 -6.234132 5.193262 -5.324928 1.0914423 -2.339094 0.49450743 1.8841466 6.6288953 2.5088227 -1.640018 2.655441 7.370257 9.657633 -5.0676537 4.7863812 4.936571 3.471993 -1.2930045 -5.892914 -5.803948 -1.2446421 7.9780803 5.5511184 -1.4629889 3.743856 -1.85337 4.546502 -0.5914835 1.8637056 2.2491322 5.9275293 -4.382156 4.0557876 -4.8766503 0.9866159 1.7955978 -2.2587905 2.1349225	Brilliant cresyl blue(1+) is an organic cation that is phenoxazin-5-ium substituted by methyl, amino and diethylamino groups at positions 2, 3 and 7 respectively. The tetrachlorozincate salt salt is the histological dye 'brilliant cresyl blue'.
10355545	-1.0417247 3.2628355 -1.1735296 -2.9034219 0.7570679 -7.7937765 -7.0062017 3.013759 -3.7721384 2.707985 9.619541 -8.375667 2.9197636 9.303632 6.74706 -1.7350295 3.760709 1.3443213 -9.771287 4.391306 -4.2034307 -4.119486 1.2693969 -6.4375563 1.1714607 -0.6718023 -0.39738846 7.8854094 -3.7314026 -3.2051427 -0.89633757 -1.5152013 3.1138752 2.881679 1.4005659 3.7709715 2.1565967 1.4992522 1.9263172 -1.2674773 -0.8062159 0.83064836 -0.27360156 -6.2714095 2.284389 -1.9871352 8.045547 -4.123047 1.2448071 4.8552895 6.2185974 0.48684013 1.7219666 3.0519755 -2.5954962 0.81476206 -6.991851 -3.5959134 -1.7545441 -0.1554807 -3.277796 -1.8501812 -2.1952925 1.1762944 -0.06473787 0.246967 0.6446576 1.1522714 -0.72475064 1.7256917 3.952816 -0.4677862 -1.0660121 0.676293 -2.6843846 -3.6828763 -7.8553004 10.31859 7.740074 7.202798 2.2987065 -2.8235176 0.904384 0.71177053 0.2913491 -1.1445273 -1.1044097 -3.2493858 9.304557 -4.1220503 -0.80574465 -6.810459 -0.17700842 -0.57031816 0.96238506 -0.5695357 0.71092993 0.14683363 -6.0202036 1.0708915 -0.48975542 -6.6480255 -5.6874137 -1.495743 4.016399 2.5502088 -0.0011529103 -4.484072 2.875657 -1.1612872 -3.553013 -1.9090735 -3.4085164 -1.9872799 6.388456 -3.4329 0.5536964 -0.26216447 2.1634874 7.270596 3.848216 -0.61532754 -2.676851 -2.7437077 8.324675 -7.1324244 4.072136 6.163216 -3.3009608 1.4531275 2.6040454 0.31482995 -7.1049795 -0.80077684 7.8897743 4.4296174 -2.5943077 -5.5202923 2.1757705 6.9893985 -2.1510391 -0.66700137 -0.49135524 4.6802645 9.60704 -7.172129 -1.5850903 1.1216599 -6.226495 -0.20568077 7.522548 -4.177689 -12.177309 3.529798 -2.7051272 0.5996825 2.3791428 1.0585644 0.26089776 -7.952517 -1.078622 0.5867783 -0.60359836 -3.15488 9.843344 -1.423429 8.610265 5.01337 -1.9754186 -4.064775 -0.49854365 2.8245244 5.0438824 -0.8999761 1.3235303 -1.0526845 5.048902 -0.69036543 -3.7713192 2.9478953 5.430299 -1.8884438 -8.916793 -3.9286351 3.2129571 -0.7005935 -7.695571 1.8933756 -1.4560444 1.0687424 6.3037734 -0.6961799 0.32907936 0.008522987 -5.32286 -0.9774519 5.76128 -1.6614566 -0.8294161 -0.8789913 2.6954403 -7.872752 1.7089418 2.5552638 -1.0342965 -0.6138335 -0.49194354 -4.0142336 5.6940374 1.0973722 -1.8489957 6.537393 2.5218198 -0.7068988 4.5519013 1.4433668 0.09824319 2.7442102 -1.6581588 -3.700077 1.9272637 -7.0032606 -6.7747154 -3.549973 -5.8798466 1.0667336 6.069476 -3.1773634 2.0005794 -3.7796712 3.9651449 10.087263 4.231991 -3.209989 -3.6190274 -1.5647229 -3.1310196 1.3532213 -0.26812062 -3.2772985 0.047730714 -5.7075005 -4.245637 -0.49423927 0.64190406 -1.2778735 2.3905964 -0.15893029 -4.7272553 2.5301518 1.2677196 6.82897 3.5433278 -0.107899666 -3.3836076 -0.9602799 3.6823747 -3.2958891 -0.41258106 -7.802335 0.5828732 -4.660491 -6.1454744 3.1807206 -7.888324 0.36437377 0.18760388 0.52126783 1.6267462 5.251383 2.3987544 -3.6166337 -0.13725834 9.248955 7.2360163 -2.334513 4.3077393 7.193331 1.9959415 -0.89563155 -8.675826 -4.911619 -4.060037 8.025717 4.5676684 -2.7014756 3.0991137 -0.42865843 6.461431 2.9726021 0.515056 1.7079456 4.369074 -1.3729593 2.625045 -3.2183 2.2205644 -1.2402067 1.4014834 3.5640385	2-(2,4-dihydroxyphenyl)-5-(E)-propenylbenzofuran is a member of the class of benzofurans that is 1-benzofuran substituted by a 2,4-dihydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of resorcinols.
25200643	-1.3870153 2.568087 -0.027704 -2.79399 1.0042483 -3.2464955 -4.623484 3.3199553 -2.5196772 2.6815286 2.9120603 -3.0969315 1.6960127 1.2112703 1.8667407 -1.6474532 -0.01774919 1.8624651 -4.269429 1.4467528 -3.4319005 -1.3843929 -1.9248569 -4.564732 -0.70927477 2.0861318 -0.50334656 4.9173446 -2.5673976 -3.5623565 -0.016966708 -3.283043 1.7049199 1.6342281 0.23036627 2.0426764 2.430541 2.9727476 -0.31273544 1.6175381 -2.675962 -1.0907899 0.6602231 -1.3156377 -2.7153046 -1.2719333 3.3826857 -0.9869153 -1.4358454 2.3089843 3.906674 -0.28424525 3.8362393 1.7297603 0.608426 -1.6551096 -1.1992295 -1.6667378 -2.3130696 -0.044182643 -0.45577168 -2.584711 1.1305968 2.465997 0.2771933 0.89411426 -0.68154335 -1.5941396 0.9440886 1.6216886 -0.4619403 2.1188807 -2.279266 0.7990442 -2.0387516 0.14102936 -2.6396327 1.0727555 2.1764948 3.888301 0.24925107 -0.45001638 1.3200451 0.8783592 -1.3157952 -1.9773008 2.1660712 -0.80693185 4.508976 1.0286962 -1.5273778 -1.5025443 0.95751125 0.5084878 0.4926284 0.7916343 -0.29468012 0.81621575 -2.1164083 -0.90213954 -0.32414505 -0.22308709 -2.8962972 -2.7540812 -0.5092416 0.5470374 -0.023367412 -1.8780776 0.89959186 1.8366705 -0.17153157 -2.9274526 -3.4310775 -0.5429268 3.307102 -1.2247044 3.0216043 1.9128828 1.4372486 3.076311 2.4124622 -0.82545894 -2.825064 0.019768566 3.2611294 -4.8506713 4.2972126 3.335356 2.12635 1.2192802 4.1746273 0.116032094 -3.938282 1.80047 3.0568957 1.3682376 -0.9622058 -2.3057983 3.9415674 1.9121675 -1.9731144 0.85670936 0.61978704 2.3965893 4.04154 -7.2079163 -0.037816945 1.5584425 -5.096275 2.0214121 3.6025236 -1.3535748 -6.8168316 0.12903881 -0.014533326 -0.22572818 3.4520776 1.0011778 2.9909058 -2.5258453 -2.0138628 0.8292402 -2.0565088 -3.3270586 2.8581862 -2.4658277 4.2352715 2.8060606 -2.659637 -0.7756665 -0.24938452 -0.44309604 2.8262973 0.27158076 0.5499888 -2.5290976 2.8095677 1.160824 -4.403104 -4.389251 3.8533096 -0.6246417 -2.2655797 -1.1050907 3.8941789 0.018752847 -3.7382941 2.3643582 -0.42413098 2.1254044 4.9913116 2.2204409 -1.5676384 -0.29449213 -2.7144146 -1.4988483 1.0588814 0.527067 1.0021572 -0.6207968 -0.74517286 -4.521672 2.2688582 2.826991 -1.4395974 0.22329849 0.67353284 1.4417478 3.815168 3.0408008 -0.7332606 3.1068869 2.3547778 -0.31059095 1.5424318 0.00022570416 -2.91213 1.2461116 1.5180535 -1.5308641 2.268724 -2.9345386 -4.7557516 -0.4024437 -5.7440076 1.2727406 1.9908758 -0.49219412 -0.17932677 0.15190692 -1.0548123 3.5509136 -0.27880594 -1.7390113 1.343097 1.0469389 0.76833457 0.15582663 0.76114064 1.3249718 0.17069028 -1.583223 -1.4556023 -0.37207744 1.037113 -1.456994 2.3303757 1.2303323 -3.4782727 1.8748432 2.3849888 3.049712 2.8235621 -0.055874497 -2.6461017 -0.49903864 2.421867 -4.0566225 -0.56524885 -2.3231483 0.47297338 -1.2185696 -1.965137 -0.5589177 -1.3646934 -0.20776558 -1.5610545 -0.38640437 2.637662 1.4929736 0.3512129 -1.7774395 1.8109193 4.5996737 5.5967484 -2.5804098 1.2643192 1.1341715 -1.3266702 0.1953175 -2.780948 -3.1545448 -3.0201738 2.0062044 4.5835657 -1.6560761 1.6694927 -0.5327223 1.8610263 -0.27900225 4.347357 2.1901336 2.397579 -3.0028572 0.5023819 -2.7375019 1.0434977 0.22244552 2.1735663 2.0992706	Pseudooxynicotinium(1+) is an organic cation that is the conjugate acid of pseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pseudooxynicotine.
6321	-0.9050595 0.4086259 0.100651264 -0.47970325 0.33674487 -6.050624 0.424254 1.3701456 -1.393331 2.5702736 2.797016 -3.5933106 -0.85715246 0.26435906 1.113136 -2.452988 -1.0895278 -0.31789076 -4.021559 3.6692626 -5.118712 -1.5946447 -2.7555895 -3.1444266 -0.9296991 1.6282997 0.80264413 1.8663592 -2.6763058 -1.3551476 -1.9081794 -0.75095075 -0.74265635 3.8668952 1.6232305 1.6532487 -1.4583728 3.96239 -1.704221 1.7943871 -0.9157055 -1.6312352 -0.085768126 2.4080133 -3.4265866 0.5708125 1.0145283 0.5014904 -2.3137693 2.9904315 0.47980738 2.353846 1.3190147 1.9472306 0.3982303 1.284343 -1.1590576 1.7249914 -0.960195 -1.9246376 1.2003849 -1.1376926 2.3537464 1.438533 -3.071001 0.94167936 0.388914 0.54691786 0.733369 -0.11525114 1.3484167 0.9323962 -2.3515182 -0.66207355 -1.2104831 -1.9746253 -2.2922237 1.2844125 1.284146 2.8922346 0.18913199 -1.1462651 -1.8504081 2.815826 0.80954957 -1.2971636 -0.62737226 2.5237978 1.6157516 1.6168431 -0.25568637 0.7456791 -2.5030313 1.7225804 -0.5181333 0.9762062 1.9136752 -1.8030646 -0.54305756 2.1130364 -0.33509523 2.5975397 -2.2297053 0.69750035 -0.609555 -1.2990172 -0.82442236 1.1265527 0.79013145 2.0575976 -2.837884 -0.22874539 -1.2263081 -0.6907269 0.1628871 -0.54428744 1.4648007 1.312698 -0.590639 4.3686833 3.1931365 0.49911523 -3.173967 -1.5175676 0.6264458 -1.717015 3.6602848 0.6960755 0.6072559 1.3581105 3.3075962 -1.2008653 -1.266284 2.5871873 1.6539264 -1.9585491 1.9218172 -1.2237548 4.030769 0.16637748 -3.8929276 -0.15575862 2.3745646 1.3898998 5.0981874 -2.1832173 -2.5574548 3.3218448 -1.7280213 0.90504014 1.0814223 -1.1811992 -0.40531144 -0.37202913 -0.35226887 0.38428766 2.9701307 0.97938764 2.8862414 0.34696138 -0.9643167 -0.42520198 -3.0271637 -0.045145065 1.1049749 -1.7592351 2.520561 0.46431738 -1.2511741 -0.41614333 1.2212368 1.2633908 1.2377702 -0.4588952 -1.2865782 0.6738514 6.03605 4.2172675 -2.1063163 -3.3633974 0.9068863 1.402673 -0.26194587 1.1075475 3.1039748 1.5377474 0.33218163 0.16146064 2.3926272 1.3845754 4.190124 4.355508 0.76481164 0.12253955 -1.8241184 0.50491315 3.314938 1.7441849 0.47806758 -0.6392216 -2.2568614 -3.0816736 4.7007146 3.5877829 0.46241298 -0.3354751 -0.20953223 0.88030386 0.8032931 2.6993713 -0.55859375 0.48769325 -0.7533741 0.6576861 2.3487089 1.0367486 -1.4308366 -0.8551617 0.23804411 -1.54811 -1.3469349 1.2283741 -1.9999155 1.8164487 -4.0273724 -2.765265 -2.7824645 2.6288342 -0.8033053 2.5866075 -0.7163643 1.9685503 -2.2177346 0.3900723 1.5296478 0.039021 2.8796744 0.18166052 -2.8052135 -0.6733795 1.4619322 -1.0298798 -0.49937168 -1.0038302 0.22129348 0.34596178 1.0514504 -2.3199694 -2.5381465 0.537375 1.8595834 3.11829 1.2263975 2.8448396 -1.7540133 -0.0048940107 1.0163903 -3.8807886 0.009634182 0.6228609 0.13671347 -2.424337 1.3467723 -0.39569938 1.2984993 -1.3376352 3.304936 1.5776186 2.2950554 0.037034243 -1.087049 -0.23229885 1.3595136 1.6127198 3.6649206 1.0272694 0.21244703 -1.6702574 0.4198374 -1.8328116 -1.1869475 -0.5715554 -2.4080334 0.50262904 5.9363933 -3.035787 1.3809339 0.32592312 3.5389178 0.54421824 5.776624 -3.2400653 3.287778 -2.4855754 -2.2870317 -3.5181901 -2.2241309 0.6762454 5.0996027 2.1077974	2,3-disulfanylpropane-1-sulfonic acid is an alkanesulfonic acid that is propane-1-sulfonic acid substituted by sulfanyl groups at positions 2 and 3. It is an alkanesulfonic acid and a dithiol.
457954	0.6323167 5.9559464 -1.3182245 -1.8080063 0.32600707 -8.785553 -1.7841382 1.1931446 2.05081 3.42665 -0.302283 -4.8955035 -2.5336597 4.3184385 0.9133929 -3.3845863 1.7165052 -2.4593382 -10.9385 4.981417 -1.928908 -5.807749 -4.6025977 -3.3653467 -4.267662 1.2821538 0.2725001 2.8602996 -0.17508453 -3.1308708 1.1118466 1.0546597 2.373712 5.562478 6.712431 0.6215038 -2.1299267 2.787252 0.79493773 -0.12969422 -4.763669 2.576563 -1.1214548 0.33361867 -3.0782223 -0.6300409 2.1831536 -0.092281885 -0.66783655 6.0976834 3.3168855 -0.5156919 4.6223817 1.8320143 4.478276 0.9750793 -1.7391474 -0.08914696 -2.5063624 -2.1587539 0.9853959 -3.9832742 1.2457495 3.3337765 -4.347813 0.4092669 1.8944085 3.2261462 -2.092124 -1.2916814 1.9127105 3.911848 -6.5273333 -0.7251451 -1.5199251 -2.980899 -7.670038 4.8387246 1.8029525 3.4545507 -2.2421985 -4.8019495 -1.9841008 1.9141572 1.55617 0.60644114 3.4919949 1.752055 4.3571434 -2.1792076 -3.7129729 -2.1510901 -1.2626044 1.977204 -1.4238423 -1.1962444 2.8158898 0.66766715 -0.5017358 -0.50915265 4.340604 -4.1100545 -7.11663 -1.1839921 4.9369874 0.8057355 0.45671275 0.7137212 0.33474705 1.7915568 -2.4598265 1.0725156 -1.672862 -2.3566718 7.196429 -4.5773163 1.5432165 1.8706057 2.7770166 5.494084 5.2394757 -1.9805744 -5.7513256 -0.21317348 3.364356 -8.014989 9.234785 3.6690562 -3.72172 4.3898597 2.691006 1.1456189 -6.916669 6.0697336 10.910147 0.7310866 1.9732814 -1.0927082 6.3333035 6.2716637 -3.792055 -0.9265221 1.0173934 2.7862914 9.317015 -3.970912 -4.036298 7.402353 -9.018557 1.4330755 5.715346 0.42047566 -6.157866 1.5556408 -0.63117427 0.6919844 8.4858465 3.7701683 5.946966 -5.809779 -5.825136 -0.45666006 -5.024602 -1.6754795 2.8732958 -3.5740073 13.304421 3.7132018 -1.7679738 -1.7439685 0.48970437 2.1044369 6.6979227 -1.3347626 0.09349632 -1.0462012 4.8701973 4.5157065 -1.0475163 -0.084020734 -1.7653085 -0.10948482 -4.0359244 -2.3421736 2.2911732 -2.2036624 0.22727391 -2.4402401 1.2838918 -1.6418618 7.470638 1.0627356 0.8501127 1.915734 -2.5005155 1.690702 1.4886465 -0.25692844 0.25545567 -0.19635376 1.219528 -4.081377 2.6818392 6.1757517 1.879067 -0.15187174 -0.53100765 -0.07394354 3.0993257 3.5539117 1.8840438 2.0091496 -0.736213 0.17503144 1.0227835 5.3588696 -0.3562965 1.8844906 0.7971749 -2.6341398 0.7315118 -5.4037533 -1.9934145 2.2256365 -4.2728395 -3.3405123 -1.5713071 -2.6589568 0.72692764 -0.13031599 0.7684741 1.8041385 0.51940316 0.031686112 -1.245582 1.4202307 3.6050456 -0.52027786 -1.8108974 -2.1132264 0.27615103 -3.715917 -2.7395582 0.024915367 2.3337295 0.010958433 1.7268583 -0.9871903 -0.5587582 -0.24564785 3.6311054 2.4081128 -2.053268 3.026495 1.715278 5.228907 1.8096938 -6.1060395 -1.1853139 -2.0424426 -3.3860974 -4.1859746 -1.5776644 1.5422432 -0.2780381 -0.9512274 1.955832 3.895286 3.2577426 1.5485483 -1.4637346 1.45518 2.644583 2.0379694 6.906905 2.679455 1.9443831 -0.6171744 0.38266185 1.9578748 -1.084084 -2.4994533 0.5483495 0.22451916 2.9074125 -4.414871 -0.5871289 -1.5743716 3.902792 -0.86564046 2.0979745 -2.7505155 6.678252 -0.69361335 1.6146601 -7.76121 0.40131494 1.0868893 2.6917908 2.6996417	Tiazofurine is a C-glycosyl compound that is 1,3-thiazole-4-carboxamide in which the hydrogen at position 2 has been replaced by a beta-D-ribofuranosyl group. It is metabolised to thiazole-4-carboxamide adenine dinucleotide (TAD), a selective inhibitor of inosine monophosphate dehydrogenase (IMP dehydrogenase). It has a role as an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, a prodrug and an antineoplastic agent. It is a C-glycosyl compound, a member of 1,3-thiazoles and a monocarboxylic acid amide. It derives from a beta-D-ribose.
5275227	-0.98048925 3.453709 -3.8882797 -3.728188 -1.5789189 -8.680934 -4.383241 2.226528 -0.50216407 2.977995 8.1024 -7.599875 2.9494061 12.670767 7.583123 -0.40756494 7.6331587 0.44781315 -13.328452 2.7263005 -2.06493 -8.119505 -1.0775384 -7.732862 0.7778894 -1.5614332 1.9148545 12.64096 -2.8643894 -1.3802886 -0.3478737 -1.4313207 5.1669836 4.3036337 3.028108 3.2597334 1.9173901 2.1799629 0.3005299 -4.473498 -0.10020098 0.9446743 0.9583481 -8.534992 1.1018422 -3.4096003 7.8868866 -4.714078 2.5298815 8.236631 6.618566 -1.1780553 5.108928 5.9873466 -0.5826992 4.059869 -8.544584 -3.916725 -3.1699762 -2.351633 -1.5179703 -2.795496 -2.8434083 4.549645 -2.4484413 -2.064941 2.7864728 3.111787 -0.67649055 4.8936253 5.1878667 -0.03430696 -2.8403702 0.73235214 -1.0935715 -5.4998875 -8.791284 10.452158 9.449234 5.161277 0.14218268 -4.1298265 -1.2777202 0.2676325 1.4893975 -2.716008 -0.8572557 -5.476656 9.780476 -3.6157587 -0.89998806 -5.1832137 0.76670444 0.4481733 0.757207 2.424232 2.4885163 1.6688172 -4.8235383 -1.3077145 2.1906555 -9.834487 -10.610955 -2.8730655 5.560912 3.1451948 -2.0508196 -3.4442651 2.6990142 -2.363271 -4.457721 -2.1981168 -3.9062493 -2.035143 7.0003085 -7.0484657 0.659913 -2.0616202 4.0224586 9.996794 5.373247 1.1077511 -2.6591687 -2.125553 8.785055 -9.684129 6.7192364 5.7842946 -5.0861607 4.754397 2.9804232 1.2377219 -11.087862 0.28664708 13.853544 6.1415486 -1.512136 -1.1171136 7.8776827 10.762684 -5.761112 -2.2675915 -2.0507872 6.9722233 9.381836 -11.035631 -2.6379156 -0.22258618 -9.737261 2.1362886 6.1241345 -3.1911442 -17.97581 4.8657312 -1.896986 1.1653551 7.7538548 3.241787 0.9316933 -9.294808 -6.131933 2.3702326 -1.075597 -5.6671386 5.9980874 -2.5790212 11.007617 6.6495657 -3.9081755 -6.298421 -1.4009817 4.6285877 6.3415174 -1.0821888 -1.0489793 -2.3231306 4.982173 3.771554 -4.1147075 4.4872603 4.382217 -2.5829918 -11.778774 -4.540591 5.058337 -3.0052712 -6.316553 2.194228 -0.022917446 2.4355009 3.69125 2.3455334 2.511687 0.53750145 -6.5735283 0.85533744 6.7140503 -3.7461982 -0.5884892 0.33181244 3.1122093 -9.414472 3.9770973 4.849896 -1.4168705 -0.7444548 -0.66617477 -4.15734 5.3590183 1.1641357 -2.1750705 6.9085245 0.24103105 -4.425288 4.1613617 1.131584 0.99514747 1.919035 0.27863526 -3.331183 2.8674774 -6.3350234 -5.757741 1.0874623 -7.569805 -1.6523997 4.351075 -1.9673717 1.3660499 -4.1560383 5.6646585 7.3057566 3.3652472 -2.8737602 -2.8489332 0.15121847 -2.6433735 -0.46810916 -0.7778996 -6.354328 -0.028691329 -5.498098 -6.076255 -1.2327406 1.3511312 -0.8610574 2.316188 -0.037202194 -1.7539583 1.5774467 2.433774 7.962486 1.1895754 2.4655578 -2.8821902 -1.7942455 4.1126523 -8.356534 0.06556103 -4.1894064 -1.3485096 -7.9115667 -6.640498 2.9208665 -9.1316 2.2102795 1.826707 2.665999 2.524396 4.7722263 2.986427 -3.5639057 1.0135748 12.497982 6.9756827 -1.6632906 4.3295584 6.562105 2.677957 -0.91875696 -13.847052 -3.683928 -6.74577 5.6712313 7.298731 -7.3209596 1.6486778 -0.37340024 11.21593 3.402024 1.8158747 1.3182013 8.716063 0.2691093 0.5445356 -6.6822243 4.502641 -3.7280111 3.19275 4.3355794	Leachianone G is a tetrahydroxyflavanone having the hydroxy groups at the 2'-, 4'-, 5- and 7-positions and a prenyl group at 8-position. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin. It is a conjugate acid of a leachianone G(1-).
11902903	3.0070732 4.408829 -2.0129888 -5.469637 -1.7217319 -6.719977 -2.91828 2.2089148 -3.0586104 1.6634998 3.2922883 -5.921581 -0.3857977 -1.512967 -1.5819514 -2.4034154 2.5308752 0.09676731 -3.8360054 4.6346626 -4.5271935 -2.2997406 -5.3326387 -5.25706 -2.9314485 1.4235222 3.4560444 5.35285 -2.5839882 -4.313127 0.9403501 -0.20212264 0.07473771 5.422001 3.9372678 1.2897792 1.024896 2.6051078 0.69948244 4.620989 -4.1249776 0.15753612 1.9116397 1.1640487 -5.174578 0.3008471 0.60909474 -0.8470206 -1.0654056 2.2974682 3.606071 1.3764565 -0.62603414 1.6129836 1.623507 0.72347766 2.3937385 1.071289 -1.9404271 -2.223564 1.0591068 -3.318381 3.230535 4.458531 -4.081797 2.0905657 1.9229114 2.4966257 0.25414318 1.307714 1.0072414 4.0693974 -4.9167447 -0.7048441 -1.4695519 -1.9768724 -3.2070792 1.9179628 1.7633073 5.2961698 -5.7389784 -4.288742 -2.3875935 6.4127216 3.6966817 -5.7092814 -0.53664106 1.1832831 6.174748 -1.9089692 -0.79748464 -0.20168376 -2.1475704 4.842442 -1.5351776 3.1526952 -0.97222483 -1.6096692 -2.8511074 0.33873641 1.8012079 -2.1292553 -4.778417 -1.8741059 0.80985326 -1.360636 -4.164664 -2.305211 -2.8628385 4.6412253 -2.4733577 -1.8936477 -1.8121458 2.2003303 3.4446397 -3.9130645 1.1346612 3.2833345 2.1240513 4.795072 0.5791499 -0.15718757 -2.675591 0.48884484 1.9960117 -4.796593 7.489123 4.6249986 0.0023550456 2.218226 5.624421 1.5519623 -6.116421 5.172527 5.022275 -0.8081028 0.64427406 1.3243053 7.7545915 1.6397948 -0.3323269 -2.3031213 2.0281801 3.9010792 4.5437875 -5.8720913 -3.3437657 5.880401 -3.4154425 0.69835013 0.76193357 -0.4091174 -1.9375074 0.57410043 -0.36602616 -0.70606744 4.086659 3.3625846 3.827158 -1.8162488 -6.825009 -0.730142 -4.918072 -3.8490038 -1.8218813 -6.54748 9.022939 3.1496634 -3.3843362 -1.2083035 -4.05215 1.080968 3.1706479 1.0438935 -0.24959008 -1.6598314 3.8852794 6.907006 -6.332767 -4.8806515 4.396184 -0.22077589 -3.5485022 2.2935977 4.2002645 1.4512185 -1.4385386 0.32306996 0.7634273 4.5789723 6.272748 2.9856348 2.9245152 -3.6995814 -3.2684038 0.5401621 2.7166998 1.1832125 1.7274592 -0.1251352 -0.72590065 -1.7702645 1.2691677 3.765538 -0.34457842 0.6536742 4.1323295 2.9348385 1.510312 5.1827936 2.5925057 -1.0439024 -0.9930023 -0.26500252 3.346705 1.960375 -3.4972646 -3.267311 0.61458623 1.4863348 2.7077615 1.0570738 -3.340037 -0.077098995 -4.083827 -0.3186657 -2.5840185 1.5215659 -4.85048 3.7819712 -1.1851605 -0.12039248 -4.492978 -1.6340315 3.2660828 3.3571463 2.4091415 0.6785973 -0.14958467 -0.71616733 1.3776456 -0.695203 -2.9825547 0.8065914 -1.6812593 -3.5608463 -0.32791054 0.5058643 -4.361207 0.45260665 7.518263 2.5940666 0.7205584 1.170351 -2.0843208 2.4067354 3.934885 -3.1643968 1.4646068 -1.7186662 -0.9760437 -3.238056 -1.5201615 0.1990127 -0.3478717 -0.113945216 1.38163 1.7836614 4.6477313 -1.1238787 -2.326521 0.2075193 2.0479848 3.3872466 5.274127 -3.306628 -2.2093148 -1.9233673 -4.4351096 -2.3469002 -5.2179804 -0.23490031 -0.42935005 0.1085241 3.0378795 -2.6938946 -0.59663117 -0.5709196 2.6221082 -2.4471643 6.3333454 -2.5818706 5.29681 -1.9343178 -2.588151 -6.9575973 0.16011049 -0.8536046 2.870726 3.1272452	Ala-Pro-Gly is a tripeptide composed of L-alanine, L-proline and glycine joined in sequence by peptide linkages. It is a tautomer of a L-alanyl-L-prolylglycine zwitterion.
71581163	9.691563 27.989336 5.799471 -12.849632 6.2946644 -29.130455 -9.15169 16.686152 -6.2575 20.811766 28.6399 -21.228895 3.8744817 9.540361 7.462785 -11.7205515 11.66823 7.9785266 -44.970573 15.593443 -20.001547 -17.808233 -17.169676 -27.475685 -21.526127 15.096038 5.621536 29.99514 -12.729794 -19.229397 0.9116453 -6.4905677 -0.517321 20.069193 33.820343 15.952801 1.822083 31.537321 -0.571332 9.947127 -10.099906 -12.170766 -7.653767 -9.365467 -29.28683 2.3460991 5.91816 2.9586596 -5.444519 15.6706 29.790197 6.7231164 20.776245 18.053555 21.688393 -13.480859 0.63027227 0.114518106 -6.991548 -17.904402 4.0476584 -24.276625 9.626597 31.681292 0.90224385 -0.18869919 6.4997673 1.389615 10.537313 -7.687459 4.4657116 3.4262455 -24.206482 12.777914 -1.3322029 7.031114 -19.593674 19.29279 10.076299 8.338873 -13.468985 -7.9267244 2.6762502 21.903223 4.7099814 -2.6295555 11.584638 5.7847133 29.365671 -21.200485 -0.9655475 3.5659304 18.205435 -0.5161997 -8.133433 -2.8351538 13.299215 -1.3379272 9.566343 10.608392 15.763777 11.830757 -17.977898 -2.0259135 -11.6416645 5.726929 2.2235243 2.1989973 13.950303 31.309347 -23.019361 0.2024234 -24.593416 -8.33633 12.713019 -0.5923819 -11.722862 10.740755 21.155125 24.847433 34.307335 0.5829786 -22.983149 0.910675 22.285585 -44.14582 38.36213 30.504162 -8.548105 32.90299 25.57573 -10.21024 -21.909561 22.074617 35.98253 -5.3452115 13.8686905 1.1850553 39.86682 19.761688 -6.2911882 -4.7064815 8.841901 21.586674 37.93837 -40.66629 -12.52744 38.93811 -33.93162 2.6767306 16.392147 -2.2959132 -34.184765 7.3031554 -12.829944 9.002795 20.059029 31.779984 41.35957 -14.992665 -25.731853 7.6713777 -25.168919 -15.983471 20.835777 -7.640007 31.832546 25.033535 -18.75827 5.416272 7.579385 20.11652 10.82408 -2.608163 1.0635507 -3.9257185 38.80861 11.87634 -13.111107 -11.700597 1.6374903 1.2342983 -11.1102915 -2.1350808 24.957785 5.231856 -5.9108124 -6.540653 8.9024105 8.009519 17.021832 24.591646 2.9971862 -6.717786 -1.9429617 14.346421 8.335195 2.8498402 5.513163 1.80688 -9.484256 -8.532747 15.330407 15.170844 7.731275 -5.4839125 3.1629357 -9.380902 14.001441 9.121126 -1.1642122 7.4564567 10.527514 -9.248849 5.0665216 7.6713114 -5.934005 0.85719776 20.492134 -7.44689 -8.894261 2.7490249 -15.423073 12.194789 -37.522545 -3.7288172 -15.982309 -1.2843274 -5.2357197 6.355383 4.705525 14.042487 -9.490726 -11.710348 1.7590067 2.7108066 30.925192 -6.2056465 -12.698052 -10.447797 2.4071486 -3.0813706 1.5999873 -8.174448 11.50556 4.9462557 0.04032761 -9.61358 -8.726206 14.667181 24.247725 8.949891 3.5147624 3.3442867 2.8438146 1.4473404 15.247898 -25.144793 -17.737886 -10.288257 1.5589881 -15.099742 -9.033228 -8.063248 10.179132 -2.7568548 15.817336 -4.4309416 19.529932 -9.443432 -8.01289 2.3655279 11.953739 0.20804748 17.86062 22.927567 -5.858371 -12.1189785 11.333024 -4.713056 -6.833237 -0.1339213 -12.725731 2.2175522 21.475443 0.44945887 1.8983157 -11.371348 17.393372 4.7582626 19.50137 -1.9912832 20.488268 -5.6987596 8.574526 -18.983055 2.93893 8.952333 8.021967 9.839904	(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-).
66826	0.30546066 4.8297324 -0.5296219 -1.5866035 0.89007217 -6.6706877 -3.3100011 2.4520118 -2.2830737 3.720531 7.1492057 -5.1042233 1.2652658 1.6194953 2.4163034 -2.1338074 -1.0940623 -0.6179958 -5.376445 3.3244472 -4.4979763 -3.7489645 -1.4210258 -2.8426938 -1.8228303 -0.29076222 -1.2390865 1.5653979 -2.2494154 -3.123343 -2.4280043 -1.3407813 2.0240912 2.1141436 0.25109446 3.6800098 -0.5301743 2.3713434 1.8617387 2.9096684 -2.412249 -0.51659447 -0.026839599 0.1817369 -0.6906252 1.7144821 5.936851 -2.9981291 -5.2249026 -0.12010208 6.220263 -0.09155646 2.0514274 3.4876003 1.1530167 0.25800213 -0.8722732 -0.9732443 -4.3919516 0.31343028 2.2845347 -0.6534484 0.47763306 -1.1701946 -0.68176186 3.2719011 1.6700473 1.7922218 -2.0822828 1.9129835 1.0641036 -0.9917228 -0.791518 1.8663275 -1.9105693 -3.5982647 -1.4489471 0.4406935 5.6146727 1.3665224 0.26220125 -5.10442 -2.297621 0.6007479 0.17761119 -3.2005544 0.13742992 1.0363128 2.7719986 2.4688673 -0.0022145482 -3.1086233 -1.1696918 1.961069 -0.6871071 1.355556 4.0277786 -2.797467 -3.5849624 0.7251213 -0.5385859 0.34553814 -3.2943351 -1.1314379 0.6507205 -1.0975866 -0.015853334 -2.0930803 3.3133056 1.0879676 -6.198618 -0.68982184 -0.67480236 -0.4220845 2.0151978 -1.3203785 -1.1893454 -1.5839951 0.56079906 3.308584 2.4383202 -1.218513 -4.2488146 -5.0540895 4.8390102 -1.4335096 2.7240953 3.6337457 -0.5376633 1.1643267 -0.40124917 -1.1175292 -2.8912935 1.2002776 0.64025354 1.1192127 1.3222176 -6.025789 3.2979693 0.7442278 0.8381448 -0.1741688 1.3464946 2.9855218 7.5148554 -2.0646398 -0.9695781 4.842053 -2.000877 -0.19906686 4.0833645 -3.299921 -4.243447 -1.2908914 0.62006617 0.81695884 3.0052683 0.4746728 -0.65754163 -0.63114214 -0.83839405 0.28717902 -3.803994 1.2412171 3.6681762 -1.8645954 6.5967107 2.9034338 -4.4912143 -4.697517 2.085326 0.94060826 3.9117413 -3.0707476 3.500403 -1.2717929 7.8040733 1.8639474 -3.8344817 0.2573813 1.9707432 0.09135025 -4.2802315 -1.9009218 0.10647403 1.785047 -4.7469807 1.384705 0.44221097 -1.2199979 4.976496 1.951501 -0.0045765936 -1.9184576 -6.186187 0.303779 3.4451566 -0.7294273 -0.6829199 -1.5545853 -3.085736 -6.27384 3.1317694 3.2712252 0.45082736 -0.6026849 1.260344 -0.2735703 4.6825356 4.4436994 -2.5558286 5.286598 -0.03904981 2.9126399 2.639754 -0.57597584 -2.428608 1.739461 0.5922534 -1.8211684 1.216518 -4.1602383 -2.7999032 -1.7238148 -2.1184163 -1.0927459 7.528973 -3.2331727 1.1993225 -2.4989352 0.016162246 6.518458 0.8261096 0.4691369 0.057068408 0.24264257 -4.6197734 0.9735554 1.78793 -0.4457193 1.8300409 -3.3231556 -2.0070748 0.91492736 -0.07919811 -2.039204 4.165803 -0.133905 -3.999696 3.3862572 -0.43178445 5.3522477 4.390107 0.14116631 -3.7968566 -1.2734584 2.5636604 -3.6671197 1.240415 -4.1419396 0.6395306 -2.1239119 -1.4415183 1.9744854 -2.5950203 -2.4548612 0.3656944 3.2472837 3.1883144 2.7384636 2.4261656 1.4420397 2.5980277 5.921158 7.0156393 -2.5034006 4.7291503 3.0336807 2.4531074 0.17943192 -3.8999567 -4.6510086 -3.9573174 3.0779738 5.0199156 -2.2139616 1.5986594 0.42265677 1.9855237 0.96395767 5.7706275 1.0024829 2.9723916 -2.8111005 3.4852128 -0.8665108 -0.39694297 0.60804075 3.9308112 1.1495585	Nitarsone is an organoarsonic acid where the organyl group is 4-nitrophenyl. It has a role as an antiprotozoal drug and an agrochemical. It is a C-nitro compound and an organoarsonic acid. It derives from a phenylarsonic acid.
11597571	-0.08492246 8.754209 -5.094692 -4.471533 1.9988234 -6.692936 -13.909241 2.5144227 -1.6736026 -0.16678686 7.605288 -9.101567 -1.2046508 12.586846 1.9804081 1.285587 5.290853 -0.10432991 -15.444819 8.623171 -10.557625 -1.5187414 -2.0677233 -7.375967 -4.176369 -0.7455939 -2.7508378 11.158919 -0.583468 -3.453454 1.2300211 1.4173224 7.4003696 7.5721393 3.0677495 4.8228965 4.2886634 1.6499327 1.1216803 -4.23663 -5.1966596 0.9879406 2.0146582 -5.913932 -2.5033193 -3.5852947 9.36431 -7.7828445 1.7059219 2.6948173 6.613232 -0.14307636 6.0727983 3.7003818 -1.6988711 2.6093476 -2.3273683 -4.8045015 -8.673707 -4.3166523 -0.23324782 -1.4702117 0.7945714 6.135023 -2.1151567 2.015061 0.21457778 3.2853112 -0.3342138 4.0969195 -0.26728988 6.1072426 -2.386898 -3.8252463 -3.0371044 -0.77534425 -3.2548454 11.323424 13.579042 9.799547 2.3259828 -4.362256 2.1466696 3.2848938 0.31489807 -4.4349065 3.2210677 -0.8293232 16.460123 -6.146848 -4.7251897 -10.313425 -0.6664969 0.023045752 -1.3330791 6.0332804 -2.3301723 -0.265327 -7.4286413 2.4591374 2.3456907 -7.3297668 -8.793578 -3.6434727 5.8060794 1.3562877 0.2026891 -2.622384 -2.023266 5.9316792 -4.228996 -4.405969 -1.5523 -3.7290409 9.214921 -7.469071 2.2753563 3.9406798 4.98153 7.3073516 5.0528426 -5.224977 -11.053209 -1.2907043 9.441581 -8.171475 13.015453 6.310052 -0.8207854 2.5421033 7.268483 0.14853747 -15.086166 7.8531995 14.31579 5.6173377 1.3819891 -4.7289457 5.9964623 8.508836 -0.56384087 -1.4426517 0.8174093 5.8144546 9.631914 -11.552716 -5.254141 8.102838 -9.985455 1.2217062 7.959542 -3.3762078 -13.908962 1.4590278 -1.3999465 -1.296052 8.805615 2.7714481 0.541633 -9.094011 -1.3877747 -2.444843 -10.965738 -4.0282726 1.8911964 -10.385352 16.30975 3.5624423 -1.475215 -2.5197947 -4.275867 -3.3408873 12.555645 -5.5231624 5.6240945 -5.1248627 2.3564892 -1.4772286 -2.4299178 2.293475 6.123556 1.217688 -3.0177932 -4.4780087 11.348315 -0.6915555 -7.500956 4.334444 -0.05563502 1.4960909 14.915472 0.8525344 0.15684798 -5.1276207 -6.6742206 -3.499003 0.479643 -5.3788757 -1.2464945 -0.93256336 8.241737 -8.071079 4.4837193 2.3762372 1.6961318 6.842782 -1.445228 -3.58318 7.5144434 4.9528184 -3.0094676 9.435032 3.443619 7.043476 8.170948 3.7271461 -0.7638868 3.2515454 -5.4862976 -1.5627441 7.4869285 -16.008413 -9.685066 -3.9482548 -7.1789765 -2.7673674 6.6431193 -10.303496 2.8500066 -4.0437536 0.43208164 10.655381 4.9801774 -2.5878716 -0.9910744 2.7299662 0.30178788 4.115158 1.5497319 2.532835 0.21635029 -11.960919 -6.6354384 4.642615 -1.6464615 -2.2637672 8.039319 2.8804245 -7.479138 -0.10981047 2.3595097 6.575589 9.783738 -1.6039253 -7.852994 2.3630395 6.447708 -9.025908 3.1714091 -7.53157 -4.993577 -0.010730125 -6.1180844 6.8177633 -10.955351 -3.4292088 -3.7586303 -0.102758035 1.5399417 5.883791 4.080857 -2.494 0.42567086 9.274145 17.22636 -9.057498 3.5217156 2.5915382 -4.1214724 -2.573449 -10.058415 -8.266867 -6.6083903 8.708749 3.4490635 -5.749793 0.21464351 -3.3993523 3.2149112 -3.2156646 2.5609503 1.5938891 9.526142 -8.040181 3.8495393 -7.9292936 1.4359578 4.1634545 -1.8894717 3.7906249	Rac-crizotinib is a racemate comprising equimolar amounts of (R)- and (S)-crizotinib. The active (R)-enantiomer acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer. It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an ent-crizotinib and a crizotinib.
583776	-0.74292314 3.094431 -1.5451522 -1.3648996 0.93759 -3.7866323 -3.0319793 2.2409081 -2.1556883 1.6948937 1.0922495 -3.5121353 0.5532249 2.177557 1.5391147 -1.8521042 1.7169516 0.026244123 -5.46445 2.0198977 -2.33202 -1.9089334 -0.39427298 -3.8307233 0.8456561 0.16346717 -0.68072015 2.933846 -1.18261 -3.4238577 -1.2489057 -0.91181046 2.3304849 2.1819344 0.00019603176 2.9874957 0.5044121 2.380726 0.23019919 1.7892046 -2.8680015 1.5032661 1.7257266 -1.4436163 -3.3896337 -0.46417263 2.8475566 -0.96848357 -1.0822151 1.6077753 2.7959473 0.5703624 1.9779702 2.1858606 -1.1862662 -0.50291705 -0.73610103 -3.136389 -2.2810414 -1.1906784 0.20737162 -1.0800977 0.6827636 1.0333397 -1.8523456 1.3174503 -0.44601464 0.9967485 -1.1501821 2.066036 0.68420833 1.913246 -1.9285522 -0.2022402 -0.50608623 -0.6852093 -1.8301967 2.32382 2.726496 3.763664 1.1224767 -2.674323 0.2727466 0.9482155 -0.73987216 -0.88653153 0.31509203 0.13546348 2.6305997 -0.8803117 -0.7783493 -1.93202 0.21634284 0.9988408 0.27400026 0.65238416 -0.16010247 -0.68928134 -3.5387197 -0.9557451 -0.976538 -1.7526569 -3.1215825 -1.5862484 0.9956644 0.15123996 0.85985875 -2.032865 1.4542212 0.28059298 -1.2226293 -1.7889336 -2.9814975 -1.751092 2.8242214 -1.500247 3.5508451 1.2398262 0.29854855 3.247715 0.7200066 -0.9086952 -3.2074182 -0.6022366 2.827843 -2.6072352 2.346853 2.7263424 0.2184262 0.9055766 3.8725576 0.6164998 -3.2776296 1.7252624 3.1780734 1.1710961 -1.4110438 -1.5784056 2.6238701 2.1283112 -0.6966559 -0.06929845 -0.21908526 2.2856889 5.4914756 -3.825772 -1.2563719 1.5276154 -3.715939 1.1787955 4.89829 -2.940276 -6.167405 0.473702 -1.569134 0.79305893 3.1726038 0.9183525 2.0074654 -3.4394898 -2.1438594 -0.97463214 -2.0780935 -2.1693451 2.3349645 -2.1561677 6.299924 2.38877 -1.2098923 -0.8748231 -0.28849822 -0.33391404 4.3482885 -0.005753547 1.9664936 -1.1632797 3.6048543 0.5369571 -2.3285987 -1.2693917 4.665073 -1.3196334 -2.5967233 -1.3592889 3.529956 1.2347473 -3.7391121 0.6551768 -0.086299755 0.5972167 4.91726 -0.14257364 0.015239516 -1.2730883 -3.2893822 -0.1870046 1.2596767 0.439609 -0.10603282 -1.5334052 -1.5365467 -4.641776 0.82681763 1.5715089 0.080143616 0.055845976 1.5010312 -1.4525262 3.8608534 1.9230809 -0.46248478 4.3709736 1.0876842 0.720611 2.9469168 0.34169576 -2.6304796 1.0266577 1.2003412 -2.4603047 0.50905937 -3.1176047 -3.629886 0.9526955 -4.7150564 0.38669348 2.185659 -0.62305146 -0.12885848 -1.4818126 1.5529526 4.459163 -0.2914991 -0.91347533 -1.1143974 0.5187328 0.5998801 -0.35342598 0.457363 -0.47695243 0.46490872 -2.1570776 -1.8266152 1.1483595 -0.28011587 -2.7522945 1.7064323 -0.46730983 -1.8400931 1.1920933 1.9878012 2.462018 0.25816664 -0.40376124 -1.6372898 0.46754366 2.787293 -2.825833 -0.25054646 -4.023303 -0.22875953 -2.8385723 -2.1973376 1.6871821 -2.334176 -0.93118834 -0.10856828 0.5748856 0.10483047 1.7647676 0.21035472 0.80433726 2.2208107 4.245805 4.43619 -1.7524415 1.04804 1.3716269 -1.2785138 -0.7916699 -3.1122398 -3.158217 -1.0614324 2.32072 1.6493034 -2.1361222 3.0529904 -0.13079806 2.3248284 -1.606601 3.1940532 -0.30876312 2.848191 -1.5938548 0.46684408 -2.560476 1.2421681 0.77654034 0.89981294 2.4380476	2-aminophenylacetic acid is a member of the class of phenylacetic acids that is phenylacetic acid which carries an amino group at position 2 of the phenyl ring. A fungal metabolite produced by Colletotrichum gloeosporioides. It has a role as a fungal metabolite. It is a substituted aniline and a member of phenylacetic acids.
11619632	-2.4325874 1.0195408 -4.3715935 -6.9894657 -4.905064 -7.760782 -5.424646 4.7860446 0.31011227 5.106304 11.248138 -10.892983 3.9441142 15.207365 10.406302 -3.7427938 10.608066 -1.693819 -19.564495 -1.8875402 -2.0246465 -10.67684 -1.7344252 -10.958926 0.800727 -4.067114 2.9798903 18.20118 -5.5226774 -3.531682 -2.3796039 -1.1644925 6.2497263 2.6543207 6.1239643 6.684303 0.6797594 4.1427884 2.809789 -3.4990067 4.8321347 -2.2997692 -2.5044243 -13.710808 -0.6351712 0.99440956 7.7447376 -3.4790628 3.9352014 11.790333 8.260992 -2.9583592 8.2704315 11.806736 2.2151506 2.1431932 -10.170014 -6.6635594 -4.154455 -6.5279946 0.9251263 -6.104287 -0.8541304 8.189079 -4.847477 0.9481077 4.6154904 1.4737535 3.4354692 5.928154 7.848163 -2.252045 -8.230892 1.2661567 -4.190423 -4.7969418 -10.105666 11.951167 11.659385 3.1780121 -3.6049657 -5.055735 -2.9667192 2.4929192 2.968943 -0.5311043 -0.8384204 -4.3658576 11.299533 -3.564213 -2.317854 -3.9293294 5.4947834 -0.43842596 2.0308752 2.106743 5.412604 0.7748971 -2.6249216 -1.6247232 2.8966067 -9.71082 -13.250727 -4.371434 2.8239524 4.345327 -0.08480914 -2.412969 5.642416 -2.899354 -6.3081136 1.0302967 -9.0219 -1.3782562 4.2820306 -8.635979 -2.6148567 -0.29577127 6.826273 16.31112 9.458968 2.1424134 1.7092121 -0.9015998 7.61005 -14.021493 9.445984 8.668234 -7.2318606 7.4193826 5.9617887 0.82297593 -14.823704 4.7782974 17.24785 4.4910655 -3.5097923 -0.92026633 16.288258 15.271662 -9.573048 -4.5874953 -4.3389697 11.438367 11.7228365 -19.706024 -2.210544 0.571124 -14.615008 0.9090753 3.0269663 -2.1609719 -24.367332 7.4814873 -0.8827114 1.0743446 9.9842 9.336202 8.266474 -11.230134 -11.666237 4.4567924 -1.2696025 -11.142137 9.967129 -4.2879634 10.135742 10.741166 -6.0587554 -3.5098352 1.757683 10.506535 5.6552243 0.5850865 -3.9367108 -1.5092875 10.826505 7.2562437 -6.42939 0.5879217 4.118594 -3.467401 -14.064056 -5.0345464 8.48466 -2.269658 -8.637663 4.405992 0.90408665 2.7001085 5.2843456 7.5882397 3.7685318 -0.13236012 -4.6918564 1.3466158 7.966461 -3.1705172 -1.1127338 0.8563946 2.0508869 -7.6592216 4.853428 6.02346 -4.045264 -2.1846375 1.8396714 -6.163291 5.780825 0.61437124 -7.4009542 8.143654 0.25642425 -6.608972 6.1527314 0.091908306 2.897009 3.5007799 1.9582807 -3.8349411 0.8047004 -0.59914386 -8.42817 2.3718219 -12.067285 1.8187923 5.354039 -1.8328125 2.639716 -4.4483066 5.7213874 8.011787 0.24178752 -4.995059 -1.916541 0.21910208 -0.75811 -3.3222194 -3.473202 -8.319348 1.260609 -3.10995 -5.017622 -3.0426643 1.22977 2.2961833 3.4980438 0.7727267 -3.980809 6.2326026 2.6933386 5.173792 3.2501917 1.9030414 -3.2990413 -4.91639 5.237876 -10.362904 1.2735044 -7.2038817 -0.43517894 -12.888777 -7.823289 5.412308 -8.608421 7.291062 2.5815613 4.881482 4.328425 4.481712 2.8917649 -5.322656 2.286455 15.36135 7.916172 1.3802842 4.035063 8.007235 5.1559677 -1.8226486 -17.471216 1.7898729 -10.323882 3.6851537 9.16244 -7.748755 2.2079687 0.46076337 14.371225 6.623007 6.4301386 3.2156265 10.508235 0.3458169 0.619327 -8.086792 3.8517866 0.19985503 4.3893857 2.6930044	Cochinchinone B is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a prenyl group at position 2 and a geranyl group at position 5. Isolated from Cratoxylum cochinchinense, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a polyphenol and a member of xanthones.
57379345	-0.6136211 9.743155 -6.9042883 -7.275649 -0.5825813 -5.960839 -10.410606 3.4654567 -4.1747622 1.511753 12.246058 -11.369174 0.65142477 13.31362 5.743948 -2.1350236 4.301826 -2.0737484 -16.582148 9.822809 -13.555092 -3.9272358 -1.4490805 -9.587447 -5.8476324 -0.7749616 0.045891818 15.063363 -2.9853199 -6.0525327 1.5552279 0.56282747 4.694228 12.015938 5.007371 8.120686 2.6241744 4.2518544 0.41426674 -3.169119 -4.329286 2.7763875 2.041006 -6.572486 -3.3226006 -5.7433763 13.254666 -8.277828 0.20412198 8.627038 9.428102 0.50233084 7.114437 5.4777055 0.39606777 3.2573533 -1.7702008 -1.6363682 -9.791264 -3.5265045 1.0180867 -0.8942884 1.2482221 7.042022 -5.7202435 2.16412 1.9424819 6.033477 -0.5726343 0.9324495 -0.2151663 6.610039 -7.2186165 -3.574218 -4.2750154 -0.5387616 -8.35192 12.80912 14.315119 13.740475 1.6124973 -4.070022 1.5274191 5.735407 0.045881696 -5.615156 -1.0918257 -3.9690244 17.721903 -6.365728 -5.463463 -10.070004 -3.0585392 3.328931 0.109495156 7.4033246 1.5492206 0.47119164 -9.186467 3.8414376 -1.1550993 -9.382756 -10.675028 -1.6470582 6.298802 -0.890295 -3.1269646 -7.287926 -1.5212705 7.720708 -10.089124 -5.72245 -4.836547 -4.7001257 7.8294806 -7.941206 4.443235 5.964596 1.9462041 12.573417 5.5767226 -3.2791562 -10.14856 -4.239538 14.0933485 -11.916787 17.85383 5.823536 -2.0227082 5.0846806 10.292902 -1.6260366 -16.400982 7.6186147 11.050898 4.500646 -0.114459865 -6.870912 7.4189906 11.039894 -5.3179355 -4.2104974 -2.7710488 6.221048 10.799945 -12.527687 -7.1432767 7.4643173 -11.707143 0.87924427 8.404597 -5.9261155 -15.809094 2.9056695 0.007619269 -4.340486 6.2781286 1.2167891 1.3887672 -11.923782 -1.8101764 -2.5245662 -13.429494 -3.1886158 2.9953988 -7.8776493 13.961831 6.3175635 -4.3811336 -5.54071 -4.0897117 -2.6614296 11.000772 -4.2277255 3.9413886 -6.5661263 3.5003052 3.649674 -6.1716757 -0.32459927 7.6828575 3.7456052 -2.8504176 0.07178402 9.247391 1.7345154 -7.4817815 6.539217 -1.2696439 2.4251206 13.649096 1.4135044 1.4283849 -6.03848 -4.471829 -6.3148823 1.6537876 -4.027206 0.77495366 -1.8266771 5.792736 -10.643535 6.7868867 7.2134433 -0.28262192 7.4034586 -1.7960795 -2.3979075 8.270739 7.0377584 -3.6994274 9.766749 2.08873 6.7763166 7.9657087 5.238917 -1.0678588 3.4147294 -5.66624 -0.053804502 6.5288706 -15.269524 -12.600367 -4.485201 -8.532702 -1.9014484 10.186534 -7.736021 2.678927 -2.4503784 -0.44280165 15.0073395 3.8576596 -6.857061 0.4531896 3.501842 -0.4244802 3.4678316 2.3568497 0.7589145 0.77147406 -9.557329 -4.297148 1.4900033 -4.054971 -0.8545311 8.575987 0.7555812 -7.7738595 0.9404855 2.130405 8.262103 12.885916 -0.5079517 -10.857251 1.744629 7.5623302 -6.967794 2.862094 -7.1344557 -4.039653 -1.7128686 -8.342917 8.292346 -11.458467 -1.0337231 -3.263465 2.9468157 2.8411794 7.074159 2.9153078 -4.4860816 1.4137586 11.15336 18.805761 -13.328023 5.625717 6.127849 2.022393 -3.171079 -14.610116 -9.917908 -7.579535 12.92326 9.948516 -6.4668517 2.0182486 -2.5757766 7.7675214 -4.131286 4.765149 -0.17522171 11.974701 -8.997056 2.0671303 -9.560339 -0.30830076 3.9002159 -2.4643908 4.230857	Ceritinib is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an aminopyrimidine, an aromatic ether, an organochlorine compound, a secondary amino compound, a member of piperidines and a sulfone.
91851111	-21.345936 48.361057 28.548595 -6.0504327 5.385379 -138.13678 17.155426 -1.6281209 83.293465 32.126675 -0.54920423 -33.440857 -65.744896 39.62525 37.042927 -23.583727 36.682274 -63.22764 -164.00252 80.18033 -40.72361 -104.79599 -80.48042 -36.102196 -61.528984 13.983724 21.218384 44.493114 9.772187 -43.07586 17.806911 -15.21816 20.830376 61.911148 116.49569 1.1712015 -36.850395 74.139084 18.495478 1.1478027 -74.74551 31.122341 -13.783589 7.7037344 -21.904251 -0.71480316 -7.5396085 52.26764 -8.369319 148.13333 52.202812 -23.15241 72.2053 15.347722 109.230034 -1.1735691 -26.723368 70.03593 -27.831062 -17.913767 32.036366 -50.87153 8.163467 38.503716 -45.21999 1.0585365 33.926266 26.104769 -2.8059142 -51.090935 4.7278705 32.617046 -75.931496 30.44058 -2.414697 -47.04351 -123.57664 77.81513 -5.105828 17.680294 -69.63259 -50.698162 -39.84368 21.381433 42.34707 -18.151056 62.822056 20.86454 58.98288 -23.442938 -9.562062 1.1891026 -2.4292543 28.616135 -15.432999 -36.10397 61.538692 19.090908 0.119978294 -25.672598 70.05317 -5.119259 -97.78123 -4.8616858 60.123184 28.358074 -11.293281 6.0485344 12.329185 39.917076 -52.515484 44.400394 24.376328 -12.733664 102.84945 -66.63353 -30.94355 38.686092 71.98138 58.55062 65.72291 25.720556 -79.98329 -25.130203 51.16799 -139.13333 117.48607 57.45886 -85.03305 58.08396 1.6175337 31.082357 -90.99711 121.891014 147.66058 31.752956 34.234146 -25.05326 113.38002 97.07859 -59.12323 -2.9394596 25.177567 34.37143 157.1487 -59.669666 -52.56679 117.71811 -89.49697 15.3900795 59.866646 30.9849 -67.684265 29.348103 1.7812462 39.728485 129.65247 74.2699 142.3736 -29.06274 -133.2049 4.132847 -65.35718 -4.0359645 43.596413 -19.830202 195.59978 55.912025 -81.703674 0.64447075 55.82404 78.19568 60.247158 -16.889069 -23.72102 0.75764024 97.12662 93.4735 -23.856112 -18.73707 -74.06294 17.785727 -67.94368 3.6885674 8.391716 -24.233953 18.692743 -56.282032 26.809616 -5.273735 47.038006 36.962406 18.157124 47.765347 5.499202 51.204334 13.172894 6.454832 15.910206 18.81423 3.9240751 -13.278663 38.529003 97.34307 37.18476 -8.242907 -14.850719 5.035551 -5.1621013 57.13085 12.811369 -21.163532 -52.498913 -29.338669 -35.78393 60.73935 -17.897942 -0.83304614 35.340702 -40.07673 -16.009262 -1.2431757 -7.574909 67.605034 -30.85517 -65.4848 -68.72475 26.247446 29.716904 40.139526 -2.4719882 18.472685 16.923088 6.858599 -14.069338 12.710105 75.227974 -7.4485445 -100.564316 -43.951237 -18.449705 -5.7991753 0.8251794 -22.367104 57.729122 16.450792 12.174217 -50.96876 -20.327938 -12.585915 24.745209 23.496712 -43.570763 37.91784 42.813736 57.40081 0.9783376 -103.669754 -44.257225 24.885159 -47.363438 -49.21953 18.379595 -12.450574 15.857985 -30.889032 48.24395 44.185085 74.3207 -19.242907 8.28031 4.120808 11.84007 8.690344 108.501015 97.28968 -13.700073 -48.565166 53.80323 47.512955 1.2348676 -18.16658 17.634092 3.778574 71.00846 -64.522995 -40.05058 -25.46222 86.10248 22.099018 41.19922 -43.254807 122.26242 -11.757928 33.786713 -107.802765 -20.448322 -25.638357 61.00639 27.816734	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a heptadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear heptasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
6919029	0.8616681 2.8311768 -1.3255603 -1.7315241 -1.2404763 -1.4625968 -4.530949 0.6164433 -2.6661396 3.9954157 6.1035857 -4.495939 -0.09206553 7.096414 2.2571268 -0.31450018 4.643786 -0.1360136 -6.6312375 3.7935188 -2.1005476 -2.0752804 -4.0430913 -1.668562 -1.6236035 1.017827 -2.013245 7.5658097 -0.9074149 -5.007593 1.6678164 -0.74138975 -0.55293494 4.3400655 4.549291 -0.3871133 -0.07691084 5.2432833 -1.7518833 -3.023903 -5.121974 1.5182028 5.1291847 -4.484333 -1.0116551 -2.4302852 4.031365 -2.8604696 -1.2992357 3.0710292 4.657085 -4.050696 2.7708151 -0.68900335 -0.65653956 3.2717783 -3.5820985 0.7722919 -4.2128153 -0.62264526 1.5715096 -1.7585024 -1.8613889 8.142497 0.39905024 -0.48784167 -0.4859384 -0.7544848 0.7065438 0.7844389 -2.159574 0.6037149 -1.9868037 1.0514294 0.893384 -1.0095807 -1.6733778 8.108957 3.8702486 5.8481436 -0.575288 -2.056159 0.5505441 3.6704361 -0.18183832 -3.7375276 2.7132952 -4.0471277 9.320046 -2.8626883 0.16856311 -2.721983 -1.0446143 -0.05529301 -0.54605824 3.8680923 -1.6360313 0.38929075 -1.8121707 0.16761318 0.76949567 -5.7070775 -5.1979914 0.036004305 2.79583 3.9531155 -0.54731166 -6.4940934 -2.1901715 4.2274456 -2.964784 -0.9444137 -1.3777008 -2.1174476 7.1503005 -2.0610635 2.1454008 -0.26194987 0.8740288 4.3048563 0.24811243 1.5602937 -3.3567486 0.9815948 5.3191714 -7.9692893 4.7816815 2.0801823 -0.34781784 4.283502 3.048431 -0.51921046 -8.445507 2.4887416 6.2567697 3.3551934 2.5112464 0.07309744 3.2800632 3.7085001 -2.856338 0.7589545 -0.058953702 1.0082877 2.8558059 -3.038324 -2.8705568 3.8217354 -3.9488835 2.3160658 2.1606817 -2.1857934 -8.026982 2.0197487 -0.65014476 0.4330131 2.9018662 1.1181693 3.1323755 -4.7999506 -2.0659204 -0.39704677 -5.0891075 -1.897641 0.6649282 -2.5644193 8.005001 4.8051195 -3.0722528 -1.498209 0.769405 2.265111 2.5891957 -0.48280564 0.118970856 -2.5950594 0.7991904 1.3111854 -4.999008 0.7301715 0.67613715 1.5601344 -4.939272 -1.4984673 2.7116983 -1.7565922 -4.111882 2.7970285 -1.1680409 0.786607 4.454982 1.0261372 0.6817834 -0.653453 -1.1340938 -0.4413373 3.4474368 -1.3124213 0.7458764 2.9942794 2.8583264 -2.8502157 2.9108298 3.331712 3.0810137 0.98456603 0.22388312 0.26116514 1.1289307 4.032439 -1.18674 1.4941851 0.50381994 -3.407884 3.86366 1.0274509 -0.22755101 1.7902551 -0.12940553 1.2212069 4.5179915 -6.0744586 -2.9249592 -1.9157488 -3.2596314 -3.0467918 0.6196002 -2.292421 1.1296469 0.6291672 1.2099873 2.662444 3.106827 -0.93012303 -1.1112945 1.4217631 -1.439109 -0.05254686 -1.041961 -3.1914666 -0.49651015 -3.0422366 -3.1658657 0.8520957 -4.7702856 -1.8741399 1.3069167 1.9572059 -3.276636 -0.84833276 2.14371 3.199471 4.4319654 2.4444768 -1.3843255 2.351202 2.4314363 -4.082336 0.8143869 -3.68158 -3.2788827 0.71442056 -5.5538645 -0.30173725 -4.2265134 -1.856207 -1.3582344 -1.4786582 3.5886223 2.8340807 0.88469744 -4.62605 -0.6842835 6.803151 7.574707 -4.7304096 -0.7555935 3.0333285 -1.8408592 -4.46062 -7.8546968 -7.200186 -6.1836514 3.7897837 1.845434 -4.6826305 -0.5141453 -1.7531741 5.7582955 2.3825936 0.6145964 -0.5386865 7.9258337 -1.3787286 0.4551043 -6.469507 1.1106412 0.7065884 1.9468089 5.5178065	(S,S)-tramadol(1+) is an organic cation obtained by protonation of the tertiary amino group of (S,S)-tramadol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-tramadol. It is an enantiomer of a (R,R)-tramadol(1+).
193732	1.7859803 11.719081 1.1898105 -1.6851135 4.9982004 -15.800502 -5.2573023 7.7232122 7.385946 5.3198457 4.844304 -10.607529 -3.6802828 8.470621 3.5882785 -1.9136124 3.7633784 -1.8416764 -19.999403 7.5071187 -7.945517 -7.600437 -12.3057165 -4.3819575 -7.996027 1.3468684 -2.7664256 7.1002235 -0.15548873 -8.429849 2.5179455 1.7946652 3.20749 4.9661365 12.255906 0.1945194 -0.08554231 8.469063 4.0166836 -2.7918658 -7.319307 2.6704135 -3.0403202 -2.548691 -8.251375 -0.36487138 2.3494227 2.0015843 0.54779595 6.8577814 8.084613 -2.7061555 4.9900045 4.9946737 7.8579164 -2.675595 -0.39185292 -2.3024569 -5.5136905 -6.2658415 0.003585659 -4.368355 5.124028 4.6181192 -6.175549 0.5020564 1.602934 2.4592988 1.3283968 2.403617 0.651114 2.290574 -9.831007 2.5161436 -1.2173995 1.0401655 -9.902986 8.485752 2.741697 5.24484 -3.4244592 -4.9622307 0.031954058 5.7509313 0.096925616 0.25290048 8.158993 3.201506 6.9772835 -7.4019995 -2.7651393 -3.1608078 2.1226828 -0.08614713 -3.679315 -1.2392617 6.270346 -1.6823632 0.80781424 -1.2934115 3.7778604 1.3874459 -8.796746 0.33920318 3.2668138 -1.4150275 4.4664245 -1.4039758 2.4993658 9.065147 -6.7359066 0.045216784 -3.0024683 -2.8080077 11.21857 -3.0879018 0.19246879 1.7747794 10.465304 6.260729 9.6539545 -1.5112913 -15.794038 -0.41089058 7.473734 -10.82817 17.75246 6.8393083 -2.7650607 9.101882 4.043268 2.4935846 -9.451725 11.579942 17.863274 2.4642882 4.047182 -1.1540886 12.980766 10.927162 0.82767767 -2.6855583 3.1824596 6.8131967 14.4379835 -7.573305 -4.899039 15.263623 -13.755431 1.8919537 10.741162 1.0893785 -13.962348 0.046761323 -3.59338 4.045935 13.4868555 9.670934 11.831845 -5.9518347 -6.6267033 -1.1265689 -12.860984 -4.3407674 2.9986062 -8.548105 21.541327 5.8289137 -4.4868674 -1.366437 3.5808897 1.0340843 9.883437 -5.15807 2.3547473 -2.0547822 7.753783 1.57635 2.264214 1.1774064 -1.733241 -0.81581324 -2.0489056 -4.748545 9.578874 -1.3878617 -0.4662591 -3.4048963 0.065582074 -3.9783113 12.393634 2.3750217 0.870187 -1.1597592 -4.0210047 3.0379674 -1.624603 -3.422764 -1.2479442 -1.779158 -1.0167224 -5.163011 6.3088827 8.914945 3.7830007 2.5149732 1.4215255 -4.4367943 6.0962076 7.9441814 2.0168655 3.2545607 -0.78697246 5.7953873 -0.9133057 8.641612 0.9972223 4.723001 3.5333283 -2.8446414 -1.1852021 -12.054216 -4.9293222 3.612167 -7.4390063 -7.05615 -3.2504737 -3.6649327 2.9497204 -3.777142 -0.25737867 6.336624 -1.5702107 -0.897943 -1.6509212 3.0725424 9.891002 -0.9724184 -2.8660998 -3.1822925 1.127138 -4.700043 -4.0749893 -0.30991182 5.592325 -1.6214037 0.97894096 -4.4441376 -1.1718457 -2.8756962 5.680303 4.6761317 2.2498162 -0.27367035 1.5148048 7.454415 -1.0601567 -13.800628 -3.5475574 -2.551086 -4.047819 -4.2074556 0.16647229 2.493858 2.2604074 -2.9898071 2.2545786 2.876005 1.0139344 0.23064144 0.114289984 5.14855 5.908921 -1.7733208 13.714095 3.198181 1.8399004 -6.79049 -0.46116632 3.2525659 2.4164078 -5.9615164 -1.3578184 -0.59140384 4.058697 -8.677228 -0.018971037 -5.7482376 3.1688638 -4.871327 5.7631364 -2.4558039 8.601802 -3.9533763 1.9540203 -8.044844 -1.9735875 1.55368 0.37406528 3.3478584	Glycyl-AMP is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of glycine. It is a purine ribonucleoside 5'-monophosphate and a glycine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a glycyl-AMP(1-). It is a tautomer of a glycyl-AMP zwitterion.
21584050	13.0342245 18.574335 6.6904764 -2.749124 0.6221222 -22.66205 1.1930287 13.70909 9.413434 8.280442 14.119697 -5.3504915 -9.210947 8.556745 1.2171578 -8.996093 0.8927464 -1.5670694 -18.078442 11.7951765 -19.414047 -15.85199 -17.227093 -3.9060102 -16.580433 2.9256387 0.1575043 7.189133 -5.634628 -5.6474123 -5.3332286 -2.7026238 0.25351262 6.5219965 17.928518 3.1197104 4.2372875 11.6630945 -4.376412 -0.16958183 -15.445959 2.2998962 -5.817374 -8.763401 -8.433704 7.512991 7.7730207 -3.076918 -7.371758 -0.50457144 23.458284 -7.0904436 14.365148 5.2096024 18.505486 -5.3290706 -1.135896 -2.1028085 -17.620823 -6.9176416 10.583884 -8.091469 1.9746815 9.546303 3.5719852 5.3072124 5.916023 1.2953099 6.9937744 -6.954475 0.60686743 6.380347 -16.229567 3.3164144 -1.3436131 -0.13166037 -21.133 5.007407 2.8917444 2.2053888 -4.151288 -13.841723 -4.7993283 -6.840375 -2.148516 -0.80911994 16.617231 10.131808 10.590225 0.8258458 -3.1269925 0.26445505 1.5747967 -3.9361205 -12.190191 2.8643932 21.808704 -3.9340851 8.760855 -0.8651104 14.422327 6.8874483 -11.185674 -5.031828 -6.5684643 -6.3900356 0.25031322 -7.136081 11.59012 10.203325 -16.598646 -3.7081845 -0.5538335 4.517145 18.745193 3.8812084 -2.6695976 -8.550133 13.044471 2.8727179 18.580704 -1.7379857 -28.365324 1.388231 6.313179 -16.933014 17.24999 13.549807 -1.2238747 11.459186 5.8587537 2.9350216 -11.65145 12.594831 17.424358 5.54484 19.87866 -5.3930464 14.483095 9.286458 2.1636214 -0.98687726 -3.4904778 7.91352 19.528467 -11.39825 2.9404645 21.945835 -8.713644 2.3748145 13.410124 6.943439 -16.754395 -11.162785 2.6863978 8.107181 16.852077 14.863778 14.222044 -1.7241532 -8.977428 9.2814245 -15.814726 -2.0362732 5.4385104 -11.866462 18.144703 2.9347217 -22.286455 -0.041998 14.136311 16.513046 7.8297043 -6.203669 -2.029075 -5.680814 15.264324 8.609006 17.387993 -2.4398546 -7.624301 7.0342374 -8.139691 -6.2705975 -1.923901 -5.2454076 4.9654703 -3.6124969 5.5987854 -0.60545015 3.4819765 15.7075405 5.8862586 2.9554944 -10.936798 0.29568592 6.5463133 -2.1606474 -13.136243 -1.1045969 -14.030254 -7.505905 12.192526 16.709467 10.385223 8.859525 0.63011074 6.725195 13.175199 18.359776 -1.5492953 -4.6289062 -7.788866 0.9639986 -8.1788435 -1.1136866 1.5915595 4.5203547 15.368247 1.8283561 -9.042789 -9.336437 -3.6015656 7.901674 -3.8682244 -16.59272 -0.44717234 -2.0596035 -0.944912 -2.6171088 -3.707703 11.775627 0.59384304 1.3705854 1.0135635 -3.5478435 16.240389 -11.210005 -2.539054 -3.1769042 5.8647594 2.3920336 0.8823246 -8.224622 16.942293 -0.6431999 -2.9283748 2.1713195 6.3377023 -4.044389 3.2267547 -1.9191729 1.5520618 0.47590446 2.7090297 7.6074214 -3.2164843 -14.421544 -1.068199 2.5161943 -0.65386266 0.120293856 5.909522 -4.420201 9.435821 -5.356252 -2.9457679 -0.02789715 5.001563 -4.516351 1.223549 10.417769 12.737439 -12.234841 17.735853 8.311769 3.1021907 -20.85986 1.7692678 8.398904 13.739111 -13.067372 -12.737196 -1.8878623 7.6188765 -12.528413 3.42197 -10.344913 -0.9212679 -3.0831103 9.313487 -0.033002473 7.7761197 -5.566782 4.4895086 -6.963384 -11.835364 7.186073 8.088074 7.248533	Myo-inositol hexakisphosphate(12-) is the organophosphate oxoanion formed by loss of 2 protons from each of the phosphate groups of 1D-myo-inositol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a myo-inositol hexakisphosphate.
70698350	7.039841 8.498496 -1.6600647 -12.532669 -12.864804 -7.1181126 -5.656919 10.354738 -1.1752397 12.312638 10.14018 -16.239647 1.3352503 8.061696 -0.7453387 -18.188536 12.911905 -0.62583554 -18.068083 1.783088 -10.2612705 -22.62773 -13.614582 -10.675587 -8.184343 13.900442 3.4258058 19.320105 -6.5147114 -23.25223 -10.712983 -11.651061 1.7688702 16.908867 12.361734 4.271145 -3.3364992 18.24618 -1.4747548 14.977499 -10.3757305 -4.4609303 11.155357 -14.836746 -14.710977 3.4615746 0.9211881 -3.130754 -6.715609 4.077085 14.562231 -7.9252524 12.640823 16.783236 9.078857 11.916311 5.547858 -4.8908286 -6.8393564 -0.8491502 13.187668 -9.762533 -5.8515024 14.778758 -5.8700056 -4.5579543 9.267468 11.413688 5.4174757 -6.4227304 2.3753324 7.532711 -24.250458 -9.804156 -5.096729 -6.8460903 -4.346098 6.7882953 6.4832525 14.820265 -2.1479204 -15.482714 -3.863141 11.163764 4.31378 -0.50247645 0.280805 8.6108885 4.951977 -6.3271112 -6.847085 8.583057 1.0051728 -1.5477347 -6.597518 11.622235 5.732651 1.9896315 -6.665753 -3.8841052 8.321003 -20.461536 -14.104241 -7.181094 -3.6106217 3.5734344 2.8205326 -16.849174 -1.2954386 16.217747 -7.113051 6.6001663 -15.431024 -6.459424 10.286306 -1.7279726 11.070586 -11.142988 5.98865 17.205782 15.28867 -6.120806 -9.717042 -4.864348 5.7574186 -21.29157 18.55552 6.6628156 1.5606507 12.992574 13.422059 -10.586376 -13.92611 1.5700309 21.13925 8.751267 6.1153626 4.8985095 34.176334 13.828847 -9.570064 -2.1892893 -4.1921844 13.169497 10.826982 -21.651752 -10.133647 12.073063 -9.456936 3.754773 -0.6916544 0.51625425 -29.559727 -4.6175227 -2.6674674 -2.5598948 19.403332 14.782328 16.10529 -12.142361 -18.139324 10.0585785 -6.6186233 -13.420415 -0.015699517 -13.410022 15.985951 11.936304 -13.773123 5.5715017 0.31278765 7.211461 4.0743804 3.8912325 -0.6583802 -9.502736 7.992791 13.555901 0.14063019 -6.33329 10.194002 -1.1945454 -14.318499 -3.6378314 10.6756 -5.733683 -23.240088 19.14273 5.253439 11.180448 25.742908 21.811302 -1.9246396 -4.0889144 -6.2918053 1.320215 13.363061 3.7877178 5.512289 -5.1727858 -12.747348 -4.4736314 8.698577 22.060959 -9.395093 -2.9221241 10.80933 0.3280557 8.304211 10.989369 -2.1913261 11.651413 4.7198277 -12.598451 18.530588 -5.9173584 -11.470774 -6.408104 7.1944056 9.621616 9.37283 -9.632463 -13.633381 9.286924 -24.317074 -7.7707634 8.509514 -2.3804095 -4.217227 -4.247044 1.2255985 8.659765 -6.3789415 -19.746065 9.106029 4.652533 20.862045 -6.6544776 1.5610876 -7.0855975 9.515956 2.1662517 -15.712252 1.3399216 -1.9243548 -15.093348 5.45448 13.053042 -5.766711 -5.856555 20.275665 5.6935635 -9.850748 5.1810117 -0.16155635 8.620873 19.582428 -7.631155 0.6930095 -18.091972 1.799785 -15.341608 -6.8254194 5.002411 -5.2858734 6.877625 1.3814877 -4.050294 10.615307 -9.11359 -7.9904704 8.272727 18.634962 23.306824 10.478255 -1.9535694 5.256517 6.8988886 -12.93489 -11.563628 -15.72585 -4.160705 -4.9187036 -6.4164386 11.515115 -6.243944 -6.2786045 1.6202173 16.890564 -4.1358037 25.08606 1.3573046 20.469526 0.162348 -4.9220705 -20.397676 6.729235 2.768527 15.359299 14.058767	Precorrin-7(6-) is a precorrin carboxylic acid anion that is the hexaanion of precorrin-7. It is a conjugate base of a precorrin-7.
132472338	5.458068 9.809831 1.5596902 -7.148479 -2.6101592 -6.9231462 -7.3385634 2.000719 -11.623624 7.896932 13.854012 -7.3668504 4.65661 2.6140172 1.8020556 -5.1549187 5.184536 5.659685 -13.060941 3.7901938 -2.8668046 -3.3267033 -0.48032677 -9.679578 -6.421109 6.1262174 4.471238 12.010596 -5.223575 -7.1334553 -0.8085251 -6.58057 -4.6120687 5.1504297 14.93225 7.8924236 0.14830242 8.615256 -0.4788182 6.698181 1.6729091 -9.437464 -1.2476443 -0.4106999 -8.753523 3.9797494 -0.77090275 1.5147494 -3.7008905 3.5070822 9.567949 6.3577237 7.1454515 6.698403 2.3440232 -5.085338 -1.5506711 0.83372915 0.75444776 -4.642117 0.867578 -9.678423 -1.0204365 11.315399 3.4439497 1.0415823 3.0482054 -0.4367802 5.022861 -11.011124 6.0113344 -1.6794244 -5.304763 0.6819193 -2.370708 3.3663566 -4.24398 7.997448 3.7903829 3.3851385 -4.287951 0.37732387 2.5895836 11.1681 2.485234 -1.611118 -2.7553954 -0.4977797 10.306878 -7.3692837 2.8461907 3.5408268 7.786842 -2.9342985 -2.6838274 0.8215778 -1.5041858 0.9519065 0.14638312 4.1163626 5.338421 0.550452 -6.1556582 -2.169235 -7.9388347 6.5341096 -2.037269 1.7876999 4.5775537 7.2694364 -5.7008543 0.41814712 -12.057825 -5.4429317 -0.592029 1.6322612 -8.015122 7.948484 6.9168634 9.824043 15.055537 -0.43031666 3.2535305 1.526942 9.372586 -18.68448 10.004806 13.782745 -5.335207 9.411674 10.554955 -7.5138383 -4.8092155 2.323379 8.386041 -5.5029397 3.8805282 -0.42919648 12.885454 3.379845 -2.3328311 0.29316068 3.9160357 6.062803 9.323306 -15.469262 -3.6904848 9.5321865 -6.784697 -1.5733815 -1.5518544 -2.5077894 -10.988342 2.7080748 -1.6176091 -0.14252298 -0.37137306 9.251562 14.074134 -2.5042517 -11.094682 7.630482 -0.34833273 -5.7234826 10.288419 0.51862496 2.4226434 10.669751 -3.1708407 5.753407 -1.2952553 9.066575 -1.184968 3.8531551 -1.089126 2.7871566 12.449654 3.5343308 -6.1908407 -6.4123344 2.1234186 3.1285427 -6.5924783 -0.36842158 7.3450894 2.3427782 -5.377662 -1.620883 4.566743 8.127174 3.1763768 11.89216 0.9110948 -2.4748282 2.8102415 6.658766 7.1880865 3.9307065 6.5163565 2.2353792 0.6633426 2.264398 1.916149 -0.063970365 3.7681203 -5.6879406 1.3863089 -6.0100956 4.4540577 -2.7825897 -3.1085925 2.9007137 8.140305 -9.138953 4.5956388 -4.2045755 0.88957405 -8.291438 5.550026 -4.200718 -3.4422452 9.377714 -6.0031013 3.851851 -16.816498 4.824343 -8.364458 -1.4799602 -5.3786783 6.1683207 4.6871223 2.044381 -0.41311628 -5.6832533 4.4966784 -1.2882345 9.275703 -4.196002 -7.876418 -7.4959393 -2.9595246 -1.955338 1.86117 -4.3025684 0.83599037 5.750201 -3.343073 0.82299304 -4.8004003 11.677488 9.617562 2.6954312 -0.9211576 2.7870948 3.946513 -6.33198 10.755226 -1.5175365 -9.947276 -6.4723287 6.140639 -5.4638176 -4.117699 -4.650057 2.2975397 3.6617305 8.448396 -3.9686134 9.524472 -2.569253 -5.3055267 -2.2420423 0.75411034 2.8778813 -1.3528942 12.788815 0.5282914 3.0705411 7.5868263 -5.1929626 -8.234375 7.034476 -4.1530056 2.975707 8.3844 7.9523153 1.2163591 -3.99425 7.480608 7.5663915 6.288812 2.8577263 5.1713457 -1.741919 2.8494444 -1.8233569 1.5076988 1.7814091 2.4227624 1.7779752	(8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoate is a hydroxydocosahexaenoate that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid.
51351654	-1.7764721 2.3524098 1.6052103 -0.087836534 1.0735114 -11.418664 0.8092904 0.93556786 5.210307 3.0346167 1.7999473 -3.802064 -5.093505 2.811078 3.5723405 -2.7186863 0.98085505 -4.5435467 -11.88088 5.519475 -5.3709755 -7.7958655 -5.0069275 -2.9140897 -3.187947 0.83600396 1.7359475 2.2682264 -1.5083154 -2.840451 -0.26977265 -1.1827574 1.0445255 5.8478875 6.889733 1.5679675 -3.5656002 4.9293456 0.85813385 -0.22959387 -5.0470743 0.7500741 0.22540405 2.3407674 -2.6887593 0.70406145 1.8458437 2.0684025 -2.270832 10.450431 3.5067081 0.32912928 6.264678 1.8839074 5.5988736 1.4606652 -3.2142618 5.0606823 -2.2593794 -1.9496353 3.9915843 -3.068611 0.8640786 0.66054934 -4.236406 0.11341795 2.907317 3.2430422 -0.6269606 -3.813221 1.8035647 0.75743794 -3.9970238 1.1520561 -0.7846058 -4.7438717 -8.103611 5.68353 1.7251678 2.1578784 -2.926299 -4.744137 -3.6828058 1.9056932 1.805872 -1.307095 2.55773 2.2897632 4.557015 -0.51698464 0.12284984 -0.6731646 -2.1800506 2.3486362 -1.0466154 -1.0674074 6.7576814 0.30383193 -0.9224072 -0.021758482 1.8738105 0.62539876 -7.850905 0.9390928 5.05192 1.0907991 -1.8366758 0.7319307 2.0163875 1.6247132 -7.718185 2.9926229 3.1573756 -2.0571334 6.908782 -3.8040013 -1.5569993 2.2347646 3.7194915 6.4740973 6.240513 0.7942398 -6.744507 -4.319543 4.254213 -7.521274 8.298314 2.8391001 -5.169236 4.644077 0.55207336 1.9818711 -4.490032 7.58679 8.992224 0.8270868 4.650478 -3.3450449 7.36307 6.503729 -4.276248 -0.3397162 2.615965 1.9256278 11.812528 -2.0090296 -4.9946504 8.237153 -5.077148 -0.22278911 5.5389237 -0.04464732 -2.8190007 0.22471435 0.45324194 2.3340476 8.67991 2.7236438 8.4012575 -1.5319108 -7.5468955 0.58358645 -5.4934397 0.931575 3.2966747 -2.484059 12.181973 2.8821766 -6.1678934 -1.0060725 4.9098334 5.2028856 4.756162 -1.0427419 -1.4330155 1.1611917 7.6054015 7.756043 -1.1915802 -1.1583445 -4.7589207 3.389975 -5.1327415 0.3518994 0.32120937 -0.2757512 2.2833848 -3.3543377 2.5978239 0.0778336 4.661061 3.9716911 2.4689221 4.1069713 -1.1121079 2.3020554 2.828313 1.2741885 0.3613389 -0.11985974 -0.646589 -3.7839217 4.8263617 7.7265964 2.525911 0.688085 -0.8486421 0.98183876 1.4534363 5.1082025 -0.6820685 -0.27640387 -3.8491786 -0.58214945 -1.4683218 3.1629548 -0.86455035 -0.86338997 0.987693 -3.7129412 -2.1825955 -1.1883261 -2.0836298 5.225206 -1.384848 -6.577497 -3.3387969 1.9969044 2.3652263 2.0834033 -0.21339914 2.7421634 0.76796526 2.83979 -1.4377633 0.18882224 5.082831 -0.133489 -6.4737234 -3.0403988 -1.3829861 -2.082954 -1.911365 -0.7613195 3.2152104 2.1098123 3.239605 -3.758808 -1.9658263 -1.0255269 1.5618471 2.6878426 -2.292434 2.964787 1.3428406 3.2207053 0.6970679 -7.0204654 -2.640862 1.4805876 -2.0525823 -3.335675 2.4359035 1.0277803 0.36360508 -3.1790426 3.2339365 3.5855339 4.6684494 1.0206751 1.2337338 0.036700584 0.7449644 2.983194 8.29341 6.2503834 0.6981442 -3.5445359 4.7702355 2.4173677 -1.0453532 -1.8187796 0.37772858 1.2985293 7.8345146 -5.8246903 -1.0000318 -1.9841459 7.420547 2.798024 5.4087043 -4.3056893 9.1083555 -0.9879002 1.0409815 -7.5769634 -1.3816513 -1.1541507 5.4971476 2.1404052	N-sulfo-D-glucosamine(1-) is an organic sulfamate oxoanion resulting from the removal of the proton from the sulfamic acid group of N-sulfo-D-glucosamine. It is a conjugate base of a N-sulfo-D-glucosamine.
45266877	-0.97952354 1.6615555 -2.9575763 -1.2092854 -0.9936271 -4.506924 -1.892611 3.513946 0.93212795 2.997381 5.9692154 -6.501448 -0.31528798 6.2245164 2.717845 -3.3598363 3.329312 -0.28029382 -9.44312 2.8722863 -3.52356 -5.6402354 -2.3498783 -2.6549673 -0.56996894 -0.9000472 -0.6216376 7.9066095 -3.5439878 -4.8851695 0.33581787 -2.3512144 0.52500224 5.5733266 2.159806 3.795343 -1.2397327 4.0002832 -1.7144359 -1.8564359 -1.8540611 3.8998783 4.760974 -3.405572 -3.2921007 -2.3756204 5.157945 -2.252489 -0.6645863 5.01991 4.524342 -0.9920448 4.5820155 4.1679735 -1.3617252 2.554372 -4.1713524 -0.46598262 -3.1484132 -1.2575623 2.3392375 -0.8447243 -2.1447186 3.6759331 -4.0980005 0.023172684 3.3933773 2.511907 0.5450604 0.83680177 -0.2258749 -1.91908 -2.315705 0.33751333 0.116100915 -3.0567784 -4.338589 7.527872 6.2280607 6.942187 1.3776693 -2.2664585 0.5087286 2.6753037 -0.73171693 -2.070453 -0.23502994 -1.204027 7.241542 -2.6906927 -0.3666387 -2.5798535 -1.8284743 0.792618 -1.2888527 2.9777048 4.66928 -0.07601404 -4.14533 0.11156872 -2.8314676 -4.2905836 -6.246988 1.3241371 3.336634 3.0423937 -1.3600025 -6.315155 0.7808422 3.9834023 -6.773055 0.29630533 -0.9417184 -3.7073362 5.1539807 -0.73746556 2.8221653 0.3265687 0.97711045 6.9742637 2.2456894 0.47585022 -4.3739595 -3.629859 7.131548 -7.330959 7.3659887 1.6959515 -0.32624826 4.449113 3.928831 -0.5575076 -5.561957 3.420856 5.5487742 2.60448 2.999712 -0.62831557 3.295278 6.284133 -2.859331 -0.7622821 -2.0608792 1.2091687 8.498502 -4.4545894 -4.421395 4.9569974 -4.213576 -1.9782367 3.9673402 -4.135071 -6.4139066 0.17959186 0.6045249 -0.45858273 3.2289054 0.8576984 2.6775649 -3.5302062 -2.2630754 -0.34009492 -5.773486 -0.2831424 1.9646949 -1.3909165 9.104049 5.276177 -6.74492 -4.354187 3.400679 3.2001233 4.8467393 -0.8295991 -1.3247361 -2.7142007 4.643553 3.841829 -2.671577 0.7382812 1.3263341 3.9460175 -5.313711 -1.0279499 2.1943593 2.4753995 -4.795981 2.989003 0.9696443 0.37492555 5.3596115 1.705195 1.2592127 -0.17347166 -0.19608386 -2.752734 3.3056288 0.03535393 -0.027921688 0.3727351 -2.0066233 -6.443913 2.494136 6.548808 1.7962809 2.7514913 1.6224582 -2.5750296 4.0400624 4.216379 -1.9307437 2.9257207 -0.76241523 -1.0322305 2.578691 1.5183995 -0.566211 0.24199149 -1.2477189 -1.4864907 0.53320193 -6.188612 -7.5411134 -0.3156444 -4.3043227 -3.2698274 3.0067265 0.06508785 2.2433548 0.4257738 2.0614429 8.746191 2.0328894 -2.277295 -1.2395687 0.99355924 1.1413947 0.13709784 -3.4719217 -4.052146 -1.0797215 -2.725065 -3.026759 0.93179876 -2.6804342 -2.3337023 4.664389 -0.3844122 -5.0570765 -1.1407557 0.945056 4.555441 2.210186 -0.25727355 -4.2339377 1.6493678 2.3204203 -3.155 -0.30099174 -4.169298 -1.2201629 -2.5863087 -2.771938 2.2247846 -3.4847746 -2.904078 0.10402048 1.6808355 1.2889581 2.934205 2.912023 -3.489203 -0.20866638 6.531588 8.409666 -3.0218916 1.6272095 4.1327796 2.034076 -1.542697 -8.803467 -5.589702 -3.5225556 6.8269186 4.476028 -4.4849977 0.4820415 0.29067263 7.5138416 1.8412497 4.8547206 -2.543084 8.740287 -1.491708 -0.26565626 -6.4486623 0.7223837 -0.24207646 1.6319013 4.953566	3-tosyloxymethyl-5,5-dimethylbutyrolactone is a butan-4-olide having a tosyloxymethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.
5282452	1.8405004 12.437171 -4.486663 -5.9015474 0.9225392 -10.416204 -11.503378 4.5472636 -7.0093036 4.7714157 7.7388864 -10.378289 -0.4984783 12.224703 2.67142 -3.7394805 5.491882 0.5825836 -14.859349 8.155642 -8.511535 -4.7516093 -1.2888603 -10.255785 -3.811117 -0.6752547 2.7982552 11.423603 -3.2288442 -4.813896 -0.71287733 -0.39373183 1.2609496 6.432174 4.576711 5.934342 4.941301 4.8807774 -1.8832606 0.08104409 -4.124693 2.6917455 3.3023305 -3.2548428 -5.9630885 -2.5215523 7.92217 -3.8714483 -1.227641 4.9015656 8.733885 3.1931417 4.438062 4.5653763 -2.9386783 -0.15932286 -1.4910321 -3.2379403 -4.989125 -2.786798 1.3019263 -3.930371 0.99661386 5.5418167 -1.6431488 2.0113852 1.0552365 0.75566447 -0.33205557 1.1595268 1.1185293 3.9709458 -3.8596852 0.64782494 -2.868033 -1.1757103 -4.9524775 11.079248 9.387993 9.240529 -0.5333163 -5.409551 2.5231345 2.022063 -0.5728967 -5.6948686 1.1591601 -1.9913752 12.289941 -4.4898543 -2.9828398 -9.291739 0.36497328 -0.51469016 1.1774067 3.731958 -1.8723541 -1.5444976 -8.827739 1.8324933 0.32227403 -6.5452976 -8.942601 -5.776643 4.394394 2.9633389 -3.572817 -0.7786296 -0.3261304 3.1944118 -5.733231 -4.518969 -5.823959 -4.6913877 7.921063 -7.389734 1.5466416 5.080781 3.4844205 9.614225 4.8127646 -1.0509781 -8.327624 -1.1149627 9.502637 -8.537511 9.120215 9.678327 -4.2823157 1.665368 9.161554 1.0293627 -11.532221 0.8860466 11.455819 1.2848219 -2.0690491 -4.824877 5.6917696 5.334916 -3.767429 -0.54462224 -0.7095337 8.118921 11.010098 -10.226594 -3.497383 4.251656 -9.177195 2.709511 8.477049 -6.399205 -16.142683 4.7379465 -1.9680686 -1.3302246 5.892137 5.256023 4.234779 -9.225328 -4.3982787 0.6096275 -3.765567 -5.073238 5.208726 -4.8426375 14.264321 2.672614 -1.479962 -1.7892326 -3.7285025 0.71915543 9.303805 -2.222317 2.1977124 -2.7474382 7.627207 1.1447883 -6.1335106 -1.5239016 9.140091 -0.4931432 -8.514265 -2.33149 7.8964443 0.6716857 -9.266347 1.3619081 2.203771 3.491407 12.25019 1.9414706 -1.0445669 -4.977205 -3.8272297 -0.34298068 5.7725973 -0.30684736 0.49414578 0.01394432 4.00069 -7.583099 1.0623921 2.9646413 2.776901 3.0525396 -0.10188492 -4.0813575 11.05273 3.956495 0.6899404 9.906378 3.8903174 1.6149951 7.169819 2.6938496 -2.6309836 -0.74195755 -1.6634172 -4.89931 2.9800508 -8.923738 -7.4020233 -1.3916813 -11.319715 0.49057877 4.0373416 -1.5816348 0.9983751 0.19120583 1.8171493 9.736673 4.605728 -5.293165 -0.047341768 -0.5857861 0.14232516 1.4215882 -0.40295908 -4.4418225 -0.7651975 -7.041582 -3.6522975 -0.004458189 2.1835449 -1.8983331 1.4445677 1.5102707 -7.1867933 2.355116 5.835908 7.269076 4.9215364 1.8030355 -5.375085 -1.164998 9.181108 -5.595208 -0.28519827 -7.8532467 -0.8278469 -5.2628026 -8.013405 3.401745 -8.641019 1.1643171 0.24176854 -1.349593 3.6065464 3.738355 2.457039 -0.9063361 -0.1289069 7.8115406 14.377349 -1.9945805 2.4233837 3.6910567 0.5777709 -3.6002803 -11.055701 -6.0985065 -2.7499506 9.106105 4.472367 -3.7397552 2.0602078 -1.8651288 7.112381 -0.68683946 2.0274477 0.89593595 11.5121355 -4.982242 1.2419283 -9.112514 1.9537699 1.8636142 1.6780641 7.1629963	Pitavastatin is a dihydroxy monocarboxylic acid that is (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid in which the two hydroxy groups are located at positions 3 and 5 (the 3R,5S-stereoisomer). Used as its calcium salt for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has a role as an antioxidant. It is a member of quinolines, a dihydroxy monocarboxylic acid, a member of cyclopropanes, a statin (synthetic) and a member of monofluorobenzenes. It is a conjugate acid of a pitavastatin(1-).
3536342	-1.4691851 6.449377 -1.7274789 -4.958748 1.1646446 -7.936437 -6.639424 5.369643 -4.744688 1.9337814 5.1605277 -3.7792976 0.7989318 3.5211165 3.6945083 -3.5579548 2.4599974 0.945774 -7.571075 4.636614 -5.7318463 -2.5789149 0.1656614 -7.768551 2.490364 -2.2635758 0.01994177 5.5935836 -2.1377354 -6.320063 -2.9334805 -3.793306 2.823361 2.6413527 -1.0280176 5.788991 4.2165804 3.2875738 0.16643494 3.5470188 -4.681736 3.557472 3.4415617 -3.4277554 -3.0475357 -1.585067 7.563431 -3.6300037 -3.338919 2.4476743 9.038047 1.0002671 3.2143054 4.305999 -2.466659 -2.724054 -2.232816 -5.8879266 -5.984143 1.0205076 0.40759945 1.3149326 -0.9482993 0.40545678 -2.8106303 4.9820004 -0.79737145 0.5865892 -2.0595198 2.8251393 0.2526546 3.6706994 -3.7213223 0.5622814 -3.8408115 -0.34319595 -4.5555525 3.7500963 5.36969 8.3480015 1.2325102 -4.7724814 1.0998887 0.57081556 -2.4199235 -2.3824306 -0.18927169 -2.1858907 5.1919947 -0.09277664 -1.7362397 -6.532279 -1.6781296 3.6364844 0.11514847 0.92169935 0.85883623 -1.4067507 -9.209344 -0.41877064 -3.308006 -2.96542 -4.9797378 -3.3731372 3.22201 -0.36353767 -0.037683092 -7.00369 1.7952893 0.7789397 -2.3683617 -5.451667 -5.3571444 -1.350287 6.5506253 -3.6716018 5.094908 1.984915 0.83896136 5.968902 1.6723908 -3.3772025 -4.9008446 -1.678873 9.110737 -5.9323854 5.093773 6.4558578 1.1711761 -0.096064046 7.1066623 1.0869744 -8.532052 3.6858013 5.2611732 3.6750143 -4.117373 -8.396796 0.33058175 5.5903497 -0.6289522 -1.7549063 -1.5081049 4.241311 10.448728 -6.4184437 -0.76172745 1.5605842 -5.4014444 1.507489 10.097891 -6.140715 -11.295859 1.6425651 -0.7135502 -1.3357233 2.994801 -2.5645628 0.19352959 -8.521511 -2.2334697 -1.8407232 -4.5894084 -2.19653 5.3954463 -4.87957 10.784025 3.8509686 -5.520014 -4.52628 -1.459812 -3.067549 7.24254 -0.33104962 5.1271586 -4.338084 4.200329 0.4027609 -6.067528 -1.8083478 11.038065 -0.774328 -5.320968 0.47634584 2.8777704 0.6529272 -8.973383 3.3532162 -3.2688684 0.79309076 8.562918 -3.2076077 -0.8102374 -2.8052166 -7.6502604 -3.208904 4.4329076 0.9487817 -1.8538543 -2.0656095 -1.3640082 -11.116602 1.1329606 4.5582705 -0.32375276 1.4271781 3.2151716 -1.7357066 8.067143 4.5640774 -1.8158935 7.3710866 1.4083221 2.1697474 7.089807 1.1098664 -5.7225738 1.0925496 -0.8127935 -2.989012 2.932674 -6.6012993 -8.421457 -3.775886 -8.354018 1.8349326 7.5963726 -1.7189974 0.25500834 -3.3626943 1.0733435 10.3686285 0.5878038 -2.2075293 -2.422377 0.5310118 -2.48083 -0.88322884 1.870456 -0.41681778 1.4417951 -4.323138 -4.093687 0.11405088 -0.96359885 -4.2127304 4.57558 1.3228292 -6.2707863 3.3752337 3.8503766 6.6006765 4.6845126 -2.196262 -6.3723197 0.6116624 5.2772493 -3.995917 2.459906 -7.7066836 -0.9378954 -3.0247884 -5.6529555 2.9816914 -6.594535 -1.7092472 -3.1143084 2.6110177 2.0775664 4.371752 3.8292828 -1.2614375 4.0960736 10.844629 10.129371 -6.3462973 4.096021 5.890012 -0.6760559 -0.17190723 -7.9889855 -8.174744 -4.7143226 6.9918766 3.6197674 -2.6008523 6.2789383 -1.819425 3.784529 -2.177342 4.9631767 1.0928388 5.9965253 -3.3102255 2.077988 -4.7770576 2.0101764 0.80096847 0.95202315 5.225554	Naptalamate is a monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3. It is a conjugate base of a naptalam.
94332	1.6559654 8.233195 0.6721337 -0.033943452 1.1382421 -13.199595 -2.8630922 4.837462 5.199477 4.7669683 5.824111 -7.32169 -4.2672405 7.788347 1.3807741 -3.9829106 1.6038996 -1.0741632 -15.294552 5.787192 -6.1327267 -7.131159 -7.636215 -2.2682874 -6.5281415 1.6380336 -2.093628 4.083174 -0.91478753 -6.6041803 -0.7219472 -0.6271715 2.280893 4.6306386 9.576829 1.2186316 0.7857964 3.914437 1.0205476 -1.5248898 -5.691293 2.7515366 -1.4433937 -1.3038707 -5.3025837 1.4854202 3.3868155 0.94177496 -2.1009216 4.1050014 9.049306 -1.6993794 4.7549744 3.08854 6.6799273 -1.2526444 -2.3259516 -2.016651 -5.2329035 -2.5908227 3.8804388 -3.6501572 2.2994876 1.9721384 -2.953787 0.5642847 2.1463468 2.9464908 0.87505937 -2.4369793 1.7212348 2.6586244 -7.8669057 2.0867264 -1.6984189 -0.42015123 -8.193344 6.12822 1.6618353 2.2085452 -2.2498 -7.5491047 -1.4470782 0.96666723 -1.0195172 -1.1070305 6.7418847 4.791524 4.9329886 -3.0857408 -1.649626 -3.801413 1.0790324 -0.04140436 -3.4461398 0.6211351 6.889096 -0.38074327 0.4120603 -1.467346 2.7908306 0.73684055 -8.187677 -0.8831373 2.3195088 -1.308789 2.7784595 -0.55607444 2.8316822 6.0935793 -6.684256 -1.316083 -0.91904604 -2.0397775 10.783399 -1.3517215 -0.57464916 -1.8722954 7.0118294 4.408536 8.942634 -3.0611095 -12.014668 -1.4895866 4.9359436 -8.06131 11.784693 7.1582227 -2.6092806 7.5086427 2.0301812 2.568344 -7.43853 6.3489943 13.494153 1.7412639 6.533094 -0.7110578 7.767861 6.955015 0.30444592 -1.6814011 2.2812846 4.059136 13.928829 -2.7712517 -3.1216142 11.861307 -6.5583534 1.2470593 8.499311 0.09180018 -11.826144 -1.8622663 -1.121406 4.393288 10.29132 5.8878803 7.607565 -4.5914564 -5.1989765 -0.46223146 -9.113746 -3.2083771 3.0662467 -6.36704 16.886372 4.16785 -6.2113523 -0.8414279 4.927641 1.9126599 6.6013966 -3.7862082 1.4711933 -1.3673363 7.9055624 2.7193525 4.3211837 2.0460575 -2.9452918 0.50229895 -4.4617233 -3.243846 2.6437597 -2.789906 0.35314065 -3.2981327 2.5278325 -3.3134496 7.157792 2.5407484 1.5342944 1.5424827 -4.3803716 4.405546 1.7705535 -2.4988496 -3.004724 -0.8348994 -2.7670174 -5.1599655 4.3142676 7.9735065 3.7620432 2.2234576 1.1831616 -2.793732 5.67443 5.387169 0.57888407 1.9920266 -2.0876145 3.7754622 -1.0204902 4.174423 0.81094855 4.5294976 3.2988834 -2.7515633 -1.1894708 -11.028097 -3.1060638 2.9227324 -4.9498158 -6.8860636 -3.0164893 -3.5896013 2.273799 -2.9825697 1.305765 5.2504573 0.8934266 3.0457444 -2.6292648 -0.99826026 7.1950502 -1.132609 -1.868501 -3.3454096 2.4200547 -5.128519 -4.836903 -1.3319852 4.9272814 -0.04526581 1.755218 -2.1566265 -0.609264 -0.75145525 4.489029 4.179043 1.5845108 2.333018 1.6553748 6.563441 -0.9271289 -9.346825 -2.9763622 -0.59617805 -1.9076096 -0.8353807 0.14810623 2.2851627 1.147984 -3.140205 1.5031865 1.959853 2.4635432 0.9054604 1.6426842 3.5596 5.204684 -0.33352935 11.020578 6.063587 4.8353305 -5.87576 0.5847482 3.1454017 3.5533361 -6.7345157 -3.4891748 -0.113313824 5.32588 -6.2957835 -1.2370052 -5.1858706 3.0577095 0.278618 3.9743392 -2.1958685 9.806457 -3.800779 1.9978749 -6.1757016 -3.3173144 1.2368746 3.3097253 2.6499374	Disodium cytidine 5'-monophosphate is an organic sodium salt that is the disodium salt of CMP. It has a role as a human metabolite. It contains a cytidine 5'-monophosphate(2-).
86289920	-0.70914984 10.16547 -3.4658144 -4.4480577 5.637538 -6.9512787 -14.284727 5.6256204 -9.864197 3.7345817 9.538748 -8.999211 0.45483345 13.103247 5.4095306 -5.6195264 3.6499321 3.5364342 -13.229355 4.8804584 -6.7840366 -0.30576277 -0.95373666 -8.814594 1.3603626 0.42522416 -3.7284026 8.999968 -3.3542116 -8.808923 -3.8055148 -3.0266714 4.46914 2.0792892 -0.77283955 6.5353165 4.4034395 3.9899411 -0.5441297 0.018478919 -4.6519623 0.5436876 5.217698 -5.3107038 -6.2879405 -1.6050385 12.305623 -6.7906623 -0.6890669 -0.58304006 9.171003 0.68029964 5.9327226 5.122008 -5.5194073 -2.9330225 -5.429342 -9.477043 -8.823631 -0.8240037 -0.33958855 -0.50921404 -0.8611151 4.66678 -1.089905 5.529142 -5.180546 -1.2362555 -4.5049286 4.1430435 -0.38462278 2.9480097 -2.4323099 -0.08643831 -2.279312 -1.2134409 -3.3624225 9.623837 7.9912863 10.474893 4.605871 -4.6944404 2.275029 1.6533706 -6.275938 0.2607841 4.3292804 -3.7202625 12.042852 -2.6343663 -1.1240929 -9.931729 1.5507016 -0.05564402 1.729617 3.5876384 -3.16762 0.9072858 -9.647037 2.5612376 -4.3433104 -3.111172 -7.4473777 -2.2572417 2.3074336 3.1024287 3.6233613 -5.3845596 3.0853672 3.5569015 -2.3308208 -6.2256904 -9.212016 -5.9962554 9.611875 -4.6663866 6.4931736 2.6283245 1.0138699 9.9106045 4.8999953 -3.6556509 -8.970873 0.7560738 11.925366 -11.846141 6.452358 8.61581 4.2236304 2.6509476 9.855422 -1.5753123 -11.191416 3.7530048 11.250352 6.023362 -3.4498937 -9.207206 1.3562675 7.044121 -4.3622727 2.6047924 2.9033146 5.2421126 15.48797 -9.745025 -3.3061469 4.0540786 -9.434861 2.841305 16.316706 -8.715196 -17.528315 2.7152655 -3.3662179 -0.4290339 4.111279 0.69798476 3.267 -11.774704 -0.26199085 -0.057359412 -8.990876 -5.1162133 8.046103 -4.324145 16.166082 5.44069 -3.393167 -2.7514417 0.12163583 -1.7741594 9.99217 -0.6421268 6.146585 -5.1518364 7.0836425 -2.6449099 -11.693408 -2.631825 12.47539 0.15955913 -7.328731 -4.7584786 7.8630686 0.65178025 -11.213136 5.4648757 -4.4132533 -0.34581083 14.29829 -1.3481663 -2.4351466 -4.3121123 -8.087862 -4.266926 3.1448393 -0.33824223 -1.2680689 -1.2524078 4.33106 -16.147463 2.296769 2.6053758 2.0805836 2.9351773 1.1670845 -4.818067 10.707973 2.1318936 -3.6274085 11.971547 4.8572054 3.0132794 7.4120603 1.6130892 -4.4850225 3.423825 -1.4704651 -5.1392255 4.4527335 -13.607327 -9.045652 -6.727332 -11.288991 0.919907 8.194608 -7.058126 2.9739592 -4.8137875 3.7279036 11.251978 4.5290813 -1.8497357 -3.8878207 -1.3642582 -2.1558003 0.6847338 0.8528335 0.31461433 0.0684445 -12.066574 -6.31656 1.0816839 -0.9518381 -2.189198 8.369763 0.8135154 -7.9739604 5.342071 3.7655697 9.930177 8.27167 -3.9088418 -5.3779097 -1.8183081 6.3090596 -5.4470463 -1.3553442 -13.301839 0.14281215 -3.6006496 -11.506716 4.9806004 -6.9784446 -1.9435604 -4.8497663 1.4653267 2.1248803 7.0863395 3.7328975 -3.9961317 3.6530235 14.009969 14.358567 -4.5912604 4.262922 8.423633 -0.80916035 -2.2626052 -9.365726 -12.151197 -8.499836 9.164331 5.380696 -0.6817123 9.084797 -2.8315153 5.660542 -0.07179123 4.1829724 5.5695014 9.382714 -5.1148243 7.127077 -4.774208 1.6544715 3.9840841 1.7309905 5.312999	DH334 is an organic bromide salt having 9-benzyl-2-butyl-1-(2-chlorophenyl)-9H-beta-carbolin-2-ium as the counterion It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains a DH334(1+).
6421933	1.59868 5.7907453 0.9652835 -2.3530056 2.0756397 -3.1867888 -3.5711784 3.0389721 -4.1390285 3.7178512 5.4138236 -4.748267 2.4223037 3.1514103 1.4430845 -3.4069772 1.7330643 1.1867645 -6.6270485 2.9141107 -4.7785606 -1.9775224 -1.1400058 -5.92507 -3.0027194 0.49049506 -1.4335027 5.462978 -3.128027 -4.8851414 -1.6385666 -1.3040186 -0.5836078 2.8075206 3.2713761 2.9620044 1.3917378 5.073079 -0.43687236 1.0068609 -2.9516363 -0.31792265 1.2588608 -3.6898062 -5.460946 -1.0274926 4.3959947 -1.8011249 -0.56822044 1.6563737 6.4827332 0.65923727 1.8072339 2.8857455 0.31674504 -3.344453 -0.4479572 -4.580696 -4.029131 -1.5607927 -0.8394105 -3.6045842 1.6925312 6.4508142 1.6855757 2.6710308 -1.3581305 -2.3972766 1.9990623 1.4791825 -1.3752356 1.5026052 -4.0516224 2.4956214 -0.79167604 1.1062487 -2.403903 4.881702 0.8231424 2.9285467 -0.6753182 -1.2159673 1.2843758 1.252713 -2.4190671 -0.82085645 3.592534 -0.2592283 7.4212894 -1.9432878 -0.270558 -0.20350169 2.235193 -0.28072014 -0.6223668 1.0747651 2.3771458 -1.4013714 0.5758649 1.4086567 1.1996388 1.8894734 -3.1536415 -1.1343182 -1.9933587 1.2850988 3.194702 -3.3220456 0.88084376 5.4149165 -2.8029554 -2.1020634 -5.905308 -1.256992 3.071517 -0.7530992 1.743804 0.80220664 2.3725958 3.4364045 3.8347454 0.8043389 -6.4292006 -0.7429197 4.8776517 -7.996811 5.1686387 5.3900547 2.4788218 3.3539064 7.054499 -1.2870914 -5.8221564 4.22937 5.2833743 1.5165976 1.0930418 -0.71835804 5.4073133 2.9635866 -2.4815454 1.4197465 -1.3562158 2.5994453 8.63297 -7.2020826 -1.22248 5.682229 -5.4569583 3.5076962 5.70771 -2.0446851 -7.962248 0.9775822 -2.8324168 2.1888797 3.474186 5.040087 5.5319867 -4.5948935 -4.4509335 -0.16249661 -5.611145 -2.7625263 4.7960577 -1.9404786 7.961912 3.9404778 -4.931316 1.0892469 2.6225305 3.7159007 3.2726886 0.5162198 0.2779283 -3.3659148 8.200925 1.7714651 -4.793587 -4.648514 3.9371636 1.3963174 -3.6854603 -0.61545706 4.855056 2.0477338 -2.5382957 1.3287921 -0.12596667 1.1581568 3.8990302 4.02004 -0.5496616 -2.328188 -1.4298538 -0.10745861 2.1232162 1.3754702 -0.28311437 0.29854408 -3.3723457 -5.1801634 2.2318518 4.138852 0.9739119 0.052784175 0.3191291 -0.9679631 2.4241593 4.198407 -2.1476066 1.6244856 1.9239708 -1.8135774 1.3025018 1.5257308 -4.015721 2.0551713 4.083762 -1.5592091 -0.70680094 -3.160564 -3.9180877 0.35059613 -8.817424 0.38511586 0.07723053 -1.2055547 -0.7974248 -1.1335884 1.3732762 5.1234026 -0.4471676 -2.6694446 -0.6715683 0.6340722 2.996577 -0.3800797 -0.4074089 0.2756745 0.653283 -1.8210181 0.9856886 -1.1360779 1.3021648 -2.0095708 2.4917521 -1.4880877 -3.0563521 2.3715787 1.9427913 2.5897474 3.0739532 -1.5875552 -0.82660544 0.1837459 2.113258 -4.9197435 -1.9415582 -4.144528 0.14716615 -1.1164535 -4.6517043 -1.1641685 2.0781205 -1.4512336 -0.30431664 -1.3143928 2.6316254 1.14914 -0.11785753 -1.0974735 3.2364342 0.7009033 6.627301 1.1630127 0.34145734 -1.2773981 2.3399343 -0.79464895 -1.7112283 -5.632995 -5.632606 2.3743372 5.0561604 -0.93843114 4.091437 -2.1872275 3.334605 -0.1081124 3.7028146 1.5270133 3.9514112 -2.4022412 3.7168214 -2.9600391 -1.0031335 1.2994462 0.23852557 4.5912137	Ethyl 2-phenylethyl butylphosphonate is a phosphonic ester obtained by the esterification of both the hydroxy groups of butylphosphonic acid with ethanol and 2-phenylethanol respectively. It has a role as a metabolite. It derives from a butylphosphonic acid.
10371340	0.5819865 10.893818 -3.5571675 -3.9074197 -0.34745538 -18.793652 -5.2386785 4.80055 4.8145437 2.7841363 8.839467 -11.553641 -1.1118159 19.137724 9.32478 -1.5655427 11.925018 -1.514134 -25.550156 10.552826 -5.738271 -14.247131 -3.631515 -10.72355 -2.8386242 -0.056558892 1.1100596 16.377693 -3.1189966 -6.097031 0.9243666 -2.7507758 8.228579 10.583069 9.063994 5.402905 0.75692946 6.9620314 0.9903048 -3.054715 -6.688604 5.5694647 0.70697755 -10.938842 0.7061249 -5.092648 10.290871 -3.32804 2.1446173 16.015049 11.425675 -1.6423062 8.046116 7.186481 4.77545 3.4442577 -9.471535 -3.3654845 -5.48531 -0.43279743 -0.85361695 -5.44152 -4.3914876 5.1362224 -4.5002327 -1.6222541 2.59315 7.1436744 -2.520916 2.0214634 4.3873262 2.090249 -5.1123567 2.8142805 -1.2765754 -8.992013 -16.785479 17.463148 11.520101 11.514534 -1.6528507 -9.84357 -1.4571068 1.3313283 1.3839786 -4.268187 2.2796655 -4.1119766 14.803449 -7.2904844 -2.865914 -8.007155 -1.100798 2.7389233 0.4547628 1.0539621 6.513834 3.2483187 -7.427508 -2.0526605 3.0808764 -13.204367 -16.429844 -3.7636683 10.774868 4.2226915 -1.4059682 -6.843561 3.686754 -0.9255583 -7.037418 -0.75661397 -2.456579 -3.4195452 15.701058 -10.246536 1.961823 -0.75312775 7.505312 12.047309 8.459427 1.1546683 -11.5876045 -6.690995 14.001336 -18.333017 14.410074 8.291998 -9.195078 7.9547467 4.4342074 3.6195457 -16.463633 5.9395533 22.964285 9.770099 0.2778988 -4.40048 10.329241 17.55034 -7.229655 -2.7045045 -2.560337 8.2241955 21.217787 -12.153824 -6.3037972 7.758402 -14.160813 3.0690851 15.07607 -3.5772605 -24.479338 5.36328 -4.4186096 4.379294 15.243617 5.150103 6.9517045 -13.85523 -12.195077 1.8801446 -5.7329206 -5.6457505 10.376588 -4.7317715 26.544277 11.79375 -8.752842 -8.056177 1.5222229 6.5045075 12.219202 -2.7633412 -0.15239017 -2.4492655 9.693622 6.829108 -6.205663 5.0694613 3.1712704 -1.4243144 -16.726297 -4.669355 4.9453335 -4.6283746 -7.650209 0.20473753 0.14045505 2.2243245 9.918081 2.0647807 2.0150704 2.4734583 -8.95826 0.9563818 6.495231 -3.796862 -0.4754429 -0.8136381 0.98814714 -13.788907 5.7974296 10.844315 1.5293252 -0.072882175 -1.9742883 -2.818858 8.40878 6.7515798 -0.67352605 8.024462 -1.8767769 -3.5079045 2.6920073 4.938379 -1.5160503 3.4626298 3.008595 -7.242394 2.544427 -12.20037 -9.141233 2.6410317 -10.475007 -6.797594 4.921295 -2.45882 4.5841093 -4.951084 8.141004 13.286913 5.0982866 -2.6259265 -5.2996836 0.9919991 2.0058348 0.43067443 -3.825636 -7.145194 -1.5658606 -8.892203 -7.756629 -0.34689766 4.2214203 -2.7296143 5.3836584 -2.241562 -3.977508 0.46170416 3.5695667 11.283185 0.47487962 1.8764404 -2.4052846 3.3242757 5.3757644 -13.948013 -1.9334702 -5.696956 -4.524124 -8.652855 -6.0956964 3.6211426 -10.431222 -1.3474584 2.430227 2.4378402 4.007317 5.8164887 5.3511205 -2.4930637 2.7972984 14.397924 16.72408 0.9343305 5.703424 4.6654286 4.2426105 1.0638816 -14.126902 -11.51304 -7.5808983 9.496851 10.866511 -11.192651 1.6528448 -3.1854284 15.14361 2.3941934 2.83717 -0.3446415 18.362343 -2.775691 3.2579873 -13.643407 4.5468574 -5.485894 5.1236396 8.251589	Myrciacitrin V is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a 4-hydroxybenzoate ester.
177338	-1.5219667 2.5005574 -0.83164454 -2.266229 2.15723 -5.070856 -4.233149 2.8821409 -1.5360378 1.6498578 3.890346 -4.3777823 1.060227 5.9491067 4.6232004 -0.5985678 1.5047323 0.41779387 -6.8740826 1.9771594 -3.3911617 -2.2039144 -0.08066858 -3.2553246 0.547967 -0.39874074 -1.0013686 4.228185 -1.2489837 -2.1188087 -0.28320408 -0.32108343 2.0808055 1.4875135 -0.16434294 1.5784082 1.5640519 1.460539 1.1197909 -1.5257663 -1.9433553 0.9302852 0.3824064 -2.7757478 -0.9264014 -1.1161506 5.2929068 -1.7203373 0.83600277 3.4577925 3.7313724 -0.07389557 1.5507442 2.061298 -1.576216 0.2690041 -3.3932457 -2.696946 -2.5486734 -0.82242316 -2.2025526 -0.92770123 0.19056031 -0.043275595 -1.088159 -0.5586503 -0.4168902 0.18097314 -1.3278527 2.4476373 0.9412056 0.55568796 -0.9153006 0.4030045 -1.6871299 -1.2850792 -3.516282 4.5010133 3.9982555 3.667776 1.7166272 -1.733199 0.6097469 0.07307787 -0.842443 -0.121852376 1.0792096 -1.7511916 4.968719 -2.1785884 -0.88080704 -4.551711 -0.41087753 -0.1930382 0.96125364 0.39369333 -0.29221347 0.8388786 -4.4246016 -0.037215963 -1.2741635 -2.9230285 -3.5446396 -1.0520667 2.983732 0.16997452 0.06573269 -2.2956748 1.3226464 -0.07501929 -2.4226172 -2.1361423 -1.7721066 -1.3113139 4.5735817 -2.2474303 2.3247304 -0.17742911 1.9819713 3.7514555 2.0544846 -0.46339628 -4.801188 -1.6172953 5.4916997 -3.598734 3.2849178 3.455072 -0.33838287 0.5149346 1.6528391 0.81400955 -4.7571054 -0.49499863 5.453765 3.5961452 -1.4684166 -3.6271188 2.2702105 4.459876 -1.3682721 -0.62357277 -0.13206592 3.5107436 6.092048 -4.381216 -1.0952984 0.776325 -5.145939 0.58460635 6.2701592 -2.42526 -8.557598 1.3925545 -2.2586699 1.0382857 2.823902 0.39502788 -0.094953805 -4.9377594 0.027828477 -0.25728482 -2.4363086 -1.8888433 3.6687448 -2.9913318 6.976269 2.124582 -0.74283177 -3.2756748 -1.0763636 -1.3816341 4.9196258 -1.6625453 2.508542 -2.128755 1.7843122 -1.0649155 -2.295721 1.3956462 3.6518915 -1.0603372 -3.6175835 -1.8691657 3.6724265 -0.7529179 -4.2671347 1.3614658 -2.0320265 0.70702636 5.4971 -1.3536649 -0.26363933 -1.0402831 -4.515914 -1.291488 1.2588192 -1.809478 -0.7312299 -1.7469928 2.0851805 -5.6270003 2.1096704 2.254857 -0.9682695 0.5041379 0.12161924 -1.6458988 4.6448956 2.4113672 0.13876776 4.4128184 0.61307395 2.0568392 2.486464 1.2798786 -0.8948062 2.6979744 -0.6106262 -2.2194428 1.6479695 -6.790965 -4.002562 -1.7455251 -4.1227107 -0.69814855 3.864005 -1.7149801 0.65266275 -3.673308 1.0000424 5.432047 1.4154329 -1.470502 -2.120567 0.58116347 -1.7506874 0.879743 1.7085985 -1.6729219 0.56425726 -3.220742 -2.726024 -0.024089634 0.9988288 -0.94650286 1.6421741 -0.39457628 -1.9342219 1.0247998 1.3729346 4.088963 2.309558 -0.35875604 -2.6848297 0.38182598 0.93716425 -3.4942286 -0.1790631 -3.5717616 -1.0582451 -2.33353 -3.9567573 3.013565 -4.270516 -0.8173251 -1.3409141 0.45722976 0.14794348 3.2886424 1.9554201 -0.8910445 0.5280779 5.897248 5.982465 -2.7911575 2.795514 3.1118164 0.4201785 -0.23193596 -3.5710316 -4.546872 -1.9585677 3.6733966 3.2356586 -3.2694273 2.6264052 -1.2269111 2.8193736 -0.18399297 1.3707972 1.2621793 2.8308136 -1.4097509 0.5193141 -2.2486153 1.724069 -1.1429042 0.5609496 1.3045048	Jineol is a dihydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3 and 8. Isolated from the centipede Scolopendra subspinipes, it exhibits cytotoxic activity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quinoline alkaloid, a member of quinolines and a dihydroxyquinoline.
71627260	-5.0979586 30.097483 16.882599 -0.922275 6.341564 -73.11575 5.5391254 0.117412865 44.17009 13.690034 -4.0427217 -20.736012 -36.93183 28.782051 18.394945 -10.873465 18.33704 -27.117846 -91.18679 41.349224 -21.119324 -51.14459 -39.46988 -20.837612 -36.76844 11.801182 5.4942603 22.392542 5.034086 -20.009794 7.3316193 -4.9066544 11.65377 32.025417 65.50312 -1.7895899 -18.832397 39.920506 6.24148 -0.21018168 -43.33955 9.1704855 -8.588655 5.0230737 -12.285763 1.5165173 -4.4415436 25.04262 -2.6744328 76.752 24.688164 -10.392569 35.17456 2.2646968 54.00717 0.43013746 -13.374793 31.0226 -13.434697 -8.125361 11.397961 -28.855888 1.3548 22.898077 -17.639025 -3.5556817 11.779789 14.710397 -4.1477776 -29.383558 1.9215144 17.255474 -30.48403 20.041168 2.5075638 -22.011963 -57.69536 45.528 -6.9761696 9.316355 -30.299389 -25.77344 -16.451008 10.020042 17.86716 -4.8525763 34.84946 11.360405 29.6276 -16.21681 -2.6875749 -2.240227 -1.341894 6.2859383 -4.315883 -21.852707 29.522436 11.358636 2.5692108 -9.864941 34.045395 0.083176285 -48.568638 -0.9304633 32.420948 18.601496 2.3038507 6.6820016 8.170743 16.24117 -25.048433 24.811205 16.55998 -9.41666 54.387993 -33.983906 -17.888552 15.529316 39.457016 29.391033 38.80612 13.092476 -47.59349 -12.387099 19.479877 -75.997025 56.082397 28.773623 -44.823593 29.072794 1.2780144 8.820247 -38.111828 55.734013 79.56032 18.840082 22.943829 -10.385585 51.655853 48.028824 -33.256012 2.4824886 15.546604 13.883288 82.297195 -26.27746 -31.259499 60.21496 -47.971107 11.195353 38.057343 15.599036 -32.318333 11.834922 -5.602888 28.292027 66.99226 38.558376 71.34135 -15.063002 -64.71909 4.6550117 -30.18691 -2.9471383 23.781149 -8.2922 104.858185 26.540895 -34.048016 1.1714556 29.84317 40.19168 28.50246 -13.348735 -10.809529 4.583417 45.686264 40.484013 -12.961569 -7.483167 -39.877438 9.464575 -36.413822 -1.9269254 7.781972 -12.72359 15.41865 -32.21656 11.663525 -4.1219487 23.866682 22.389652 5.9131427 25.156437 1.8056698 29.089087 3.476882 5.0450974 8.113146 7.9323187 2.9265714 -4.8268714 21.505318 48.156746 22.0077 -6.483922 -13.977847 2.1239853 -3.8293726 31.021042 6.5568666 -9.893359 -29.895977 -18.775589 -20.623041 29.487423 -8.531745 1.8412552 19.01274 -26.010582 -10.382731 -7.6999493 0.96963567 34.141136 -17.442581 -37.32173 -37.77275 7.2679267 19.17508 15.236166 2.1022568 9.786974 12.029537 6.665938 -10.03319 4.752759 47.3001 -1.3326483 -49.498775 -21.31357 -14.1326275 -10.006811 -1.7048951 -5.789972 33.70878 10.465755 4.769701 -27.725515 -7.40074 -5.606065 11.698931 11.140401 -23.584478 20.264029 27.520103 32.22538 -0.68248546 -58.327778 -27.35641 12.6891775 -27.805908 -23.126558 11.328964 -3.9011617 11.067834 -18.125162 27.697525 15.034799 32.92771 -5.7467732 0.88198084 4.677804 3.0371995 0.43768787 57.2953 56.566822 -4.120001 -27.469517 26.785545 21.402819 6.6541033 -16.59809 3.4461365 -2.7844028 38.095905 -31.51059 -21.56084 -17.337526 44.364468 13.527769 13.588957 -17.788713 63.83588 -3.1945722 19.922722 -50.11751 -6.8400593 -14.787722 29.081663 15.044568	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6).
70679003	-11.349227 24.373781 12.433768 -2.6221173 1.9094179 -69.66708 8.915879 -2.9702601 42.637234 15.386668 -1.9128773 -16.19429 -36.12055 25.490911 19.732294 -9.0963545 20.441652 -31.823952 -85.865654 40.187077 -21.716202 -54.752934 -39.209854 -15.94153 -32.25689 8.236386 7.8539176 22.591927 6.4933887 -21.691965 9.500457 -6.758778 9.325815 31.209475 61.724594 -1.020572 -18.61411 36.86291 6.800412 -0.08348399 -38.745712 14.979275 -7.970165 2.5206404 -10.015269 -2.0581806 -4.404698 24.562334 -2.3366234 75.61563 25.426968 -11.851352 36.743576 4.0694656 56.28219 1.7049596 -15.119851 36.10764 -14.362452 -6.4035754 15.355525 -25.382969 3.1539497 20.212269 -22.420757 0.025557041 16.38442 15.643918 -1.6652462 -27.503563 1.3069487 15.496916 -39.74719 16.42292 -0.20771462 -24.71292 -63.112694 40.002945 -1.6752856 10.418583 -36.94225 -24.19738 -19.068008 11.467062 20.827179 -9.26769 30.882147 7.703841 28.209242 -12.393427 -6.182207 -0.13156971 -2.10518 12.470494 -8.091771 -17.259129 29.531801 10.570145 3.188497 -14.263439 35.70307 -5.358026 -48.073063 -1.3607663 33.982906 15.867808 -5.532403 2.3337243 4.3440375 18.701715 -27.47771 23.19365 13.429444 -6.4156218 51.939674 -34.458157 -13.932499 19.54414 36.705856 27.884562 32.73337 13.184514 -38.621555 -13.233271 24.428713 -71.329216 60.12821 27.574629 -45.80807 28.428095 -0.51835966 13.883483 -46.199123 61.19342 75.23128 16.562523 17.301914 -13.339586 54.447662 50.10272 -29.981138 -1.7697812 11.613729 14.867254 76.54565 -25.863428 -27.248074 57.918526 -46.106365 7.0705876 30.03427 15.767652 -33.494686 15.101103 -0.54428625 18.72362 65.51414 34.82531 69.91645 -16.715633 -65.76836 4.620267 -30.760595 -0.56030387 20.627005 -8.709204 98.738815 28.868526 -40.89314 -1.3570278 29.598059 41.593395 27.443293 -6.288406 -12.165106 0.9930539 44.176125 45.144516 -11.404112 -8.2221775 -39.29262 8.332295 -34.937263 0.68639815 2.5262 -14.4470005 8.561098 -27.383982 13.1026325 -3.0455923 22.502155 19.187523 9.685728 24.47841 4.838258 23.610596 6.2029066 2.5931308 8.170796 9.000064 3.7926774 -5.2350416 19.849726 49.78238 18.741335 -2.622367 -8.905169 3.3790064 -2.0867975 28.12113 6.750435 -10.894584 -27.27171 -15.039682 -19.078417 30.21405 -5.848247 1.0803629 15.019732 -20.625376 -8.229737 -3.2392712 -1.4656504 33.11077 -14.957487 -34.243866 -34.810623 11.759023 16.72336 18.072016 -0.20614119 9.521093 10.02476 4.4246173 -8.741297 5.304497 37.692623 -3.795825 -50.33638 -22.829762 -11.349894 -3.4501352 -2.034965 -9.376192 29.782675 9.224119 7.2076926 -25.615145 -9.180858 -10.079612 12.785697 11.575689 -23.294071 22.19447 22.529043 30.016659 0.67779 -51.690548 -21.683681 15.561552 -26.802422 -21.222153 7.703496 -5.680135 7.3747654 -13.543682 24.151258 20.54201 37.078156 -7.5160766 4.276293 -0.85528207 4.7817063 3.3535933 53.694336 47.275806 -6.970817 -23.668756 25.920895 23.666891 -0.24142975 -10.631158 9.163598 3.620573 34.194202 -31.64642 -21.785856 -15.046639 43.984386 11.834347 16.961636 -22.089762 61.16136 -7.1495657 14.496579 -53.454315 -9.889158 -14.570186 28.565594 12.65268	Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino nonasaccharide comprised of a chain of three (1->4)-linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units, onto each N-acetyl-beta-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucose residue. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
91666447	2.3480422 6.767344 0.93241113 -5.5208316 0.83503157 -6.67078 -0.9175962 5.621598 -4.7610564 4.5425205 6.8564916 -8.204944 1.0769242 0.12286565 -0.82381254 -3.8742788 0.6936739 4.308668 -10.954668 2.912116 -5.940937 -4.6862116 -2.2951822 -10.366182 -4.682937 6.460084 0.8747547 9.10485 -5.28002 -5.3107376 -0.3647427 -3.4197497 -0.33636758 6.0605164 8.613259 6.3985715 -2.5590446 11.262354 -1.677419 5.7273364 -2.9813447 -5.832206 -1.8645614 -3.2981243 -10.887371 0.9363455 -0.5359138 2.1812859 -1.8072038 4.883431 7.596552 3.2009335 5.557665 5.939329 5.5264754 -5.8765817 0.5389207 -0.6170187 -1.0722244 -4.7084966 -0.4257648 -10.243398 2.9340782 13.080386 3.2862782 1.6766088 0.35659343 -0.9892835 5.0043864 -2.8149488 1.1191362 0.9358387 -6.8232245 4.9223785 -1.2520548 1.2634178 -3.3124895 6.821626 1.8722271 2.1225932 -5.062058 -2.2412035 0.43474773 6.296624 1.214025 -1.3509734 3.7391617 2.8981712 11.212914 -5.5021205 1.2441982 4.045326 5.809062 -1.5658791 -0.96590304 0.09412454 3.0426624 -0.99736476 4.7606783 4.832792 6.30253 4.2376456 -6.5177493 -2.3361301 -7.6822343 3.425776 0.49211425 1.356898 4.0190654 9.117432 -5.7896833 2.2692857 -8.187207 -2.2378166 1.1689452 -0.3467674 -2.4755073 3.5803742 5.498951 8.267452 10.721329 3.101936 -7.519898 0.24999288 3.8526347 -13.44451 8.637553 11.819845 -1.6531678 6.945256 10.511778 -4.479454 -5.5649943 4.6583257 8.816226 -3.2764747 5.5118484 2.2286928 14.525887 1.3420476 -4.8173475 1.0736561 0.923465 6.0274315 10.910916 -15.07386 -4.754706 10.840336 -8.583137 2.0169203 3.1965854 -0.44972354 -10.057333 2.4784203 -3.457035 4.05211 6.724868 10.746106 14.161491 -2.0162477 -10.054319 3.1466954 -6.0922966 -6.1568904 6.2087297 -1.2744343 7.9696493 7.4322834 -5.4161644 5.121904 4.118361 8.847051 0.6821714 0.8363437 -2.485012 -0.7739523 14.456094 4.851477 -7.940771 -9.270435 0.94650084 0.6398967 -5.334729 1.0670762 7.944299 4.4037585 -1.595927 -0.67634904 4.8219633 6.4803834 3.6371694 12.477879 -0.037969686 -2.587005 -0.4268721 3.754771 4.196063 4.9120455 2.8780186 0.6141306 -6.5479493 -0.45838305 5.025794 3.9898293 3.0448074 -4.700392 0.89036673 -0.35701424 2.764143 2.7371624 -2.5195181 0.8060193 3.6317344 -8.010154 1.9606405 -1.4167684 -5.4066567 -1.2216688 10.198822 -2.8220923 -4.5487094 5.0429153 -4.989252 6.2640824 -15.303347 0.717718 -5.920581 1.6354005 -6.0121646 5.4548726 1.641354 2.8625035 -4.8543477 -3.7418625 0.83833724 -0.51428723 10.804694 -1.6447945 -5.323415 -1.6883572 -1.2340752 -1.4921366 1.8540592 -2.3653746 4.334042 1.7351291 -0.6123925 -2.4861448 -3.450203 5.7918434 6.801058 -0.28905612 -1.5035439 2.5920494 1.716781 -2.114916 6.360271 -6.8329005 -5.993763 -2.638347 1.4410441 -5.579555 -0.9729682 -3.1074362 5.2520447 0.3490143 3.770745 -5.988465 6.3978224 -4.45954 -4.6459193 -1.5001701 2.7164004 0.13802823 2.9454055 11.221688 -3.5454302 -4.795904 4.919593 -3.7296038 -3.9365149 -0.2973786 -3.5510843 -1.5197526 7.668224 1.9047931 1.4351301 -2.401693 6.1624575 3.9682188 7.389055 -0.27671874 5.631144 -2.3468356 2.158188 -6.420969 2.4572246 1.6776863 4.9457407 5.449419	(9E)-12-(phosphonooxy)octadecenoic acid is a carboxyalkyl phosphate that is (9E)-octadecenoic acid carrying a phosphonooxy substituent at position 12. It derives from an elaidic acid. It is a conjugate acid of a (9E)-12-(phosphonooxy)octadecenoate(3-).
33255	0.037881732 6.3542395 -5.9598246 -4.7190924 0.29519302 -4.9669876 -8.376012 3.19725 -1.1243237 4.973493 3.1126044 -7.812138 1.5075265 8.621593 0.21323222 -3.9599617 3.045823 1.4791555 -7.112833 7.5276666 -3.1971164 -3.731563 -8.767984 -7.3385706 -4.467451 2.0547826 0.6180477 3.54729 -3.7932937 -9.259996 1.2575071 2.0212657 2.7699018 10.730933 5.3361382 4.919835 -0.5787272 1.3731222 0.6554725 0.95884204 -3.8385978 2.2200367 4.810237 6.4353304 -6.687083 1.3426124 9.899394 -6.14838 -3.194722 -3.4264355 8.860046 -1.032829 5.464743 5.216778 2.5759323 0.31043428 2.161607 -2.0017283 -2.320395 -3.1832688 1.5080631 -9.248883 0.4464348 9.679123 -7.2189445 0.9869809 -0.73546237 2.3022316 -5.794968 4.5433764 1.4256067 2.2986057 -9.202806 -6.207545 -5.7116866 -1.7316896 -9.924849 2.6282628 8.566767 6.901741 -2.0090504 -4.877785 4.3675914 8.070807 -0.9879441 3.0337653 4.5182323 6.1296206 11.612368 -8.184407 -10.626521 -2.1646698 1.259239 5.5501595 -6.336067 3.3815138 2.8745894 -3.3968415 -2.657292 2.791445 3.6319828 -6.892937 -7.627594 -1.6104426 3.5881014 -2.9365616 -0.21696925 -0.7994155 -4.953756 10.88028 -1.5014379 -0.84121215 -10.744504 -6.9367046 4.606349 -4.863755 3.3365293 4.1337695 5.032287 8.764955 3.8675032 -5.2496705 -7.4353633 -0.8208605 8.979245 -7.349839 17.698395 4.4970264 0.73320365 6.881572 5.6431007 3.3600326 -12.828102 8.490797 15.215051 -0.63528556 2.7517228 -1.4073676 11.030565 8.639709 -0.9484528 0.0003171265 1.2216647 4.618173 11.25367 -6.6099315 -6.018672 13.107341 -9.071721 0.64799356 6.904279 -2.4633167 -8.474695 0.6323429 -1.828152 -5.9454947 6.065347 5.542412 5.7084646 -11.188171 -6.764883 -0.5700872 -16.277746 0.010485925 -0.25299013 -11.173036 17.837175 6.6581383 -1.1744406 -0.824636 -0.9697416 -6.078669 14.53315 1.1129993 3.206413 -2.5314276 7.9647174 6.829238 -2.263002 5.958904 3.854191 -1.4112566 -1.6343666 -4.7785573 4.8771276 -2.8928392 -3.7514405 5.161847 -1.7357793 -2.339339 17.793888 -0.9524868 1.9781308 -4.8844223 -2.9426732 -0.94198024 -3.1691782 -1.3104744 2.8304634 -2.4103348 1.4745008 -9.709884 0.061046124 5.1967664 -2.3348863 3.1658323 5.187638 -6.3387885 7.4333754 2.502292 6.012002 4.912621 8.758392 11.962301 6.141287 9.354431 -3.4242723 3.1092072 -1.8760842 -0.66039777 4.4617906 -9.539856 -6.8727913 -1.8788826 -13.589429 -3.567861 6.949417 -6.8737464 -2.9065058 -4.0426564 1.9681251 5.692065 -1.081432 -5.582221 1.1975374 5.0934496 0.30845207 0.8363146 2.9182525 0.37969252 3.1543074 -9.41057 -6.3708057 -1.8420322 0.2732996 -3.441456 8.697043 1.1464082 -4.0968285 -1.617144 8.999572 7.102588 2.830451 -2.7642956 -4.4920473 3.3133016 8.114579 -6.358099 0.3645297 -10.312799 -0.3486464 -5.906198 -9.819121 2.0390093 -4.231067 -1.8875624 1.0444478 5.6010613 5.2016444 4.820619 -1.6845863 3.1036298 7.288432 10.108301 10.600092 -6.3951683 1.3644677 -1.7254891 -6.7311225 -4.7543387 -3.0234547 -2.6443272 -0.64467114 4.0168905 3.4137318 -1.9969403 2.897719 0.9378031 0.38902336 -2.54518 8.484087 -1.6975843 6.007792 -1.0819049 3.6247516 -11.115686 2.3039737 7.0179467 2.3090084 1.7810556	Cefazolin is a first-generation cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a member of thiadiazoles, a member of tetrazoles and a beta-lactam antibiotic allergen. It is a conjugate acid of a cefazolin(1-).
49867229	2.5343516 10.526148 0.28279772 -2.217468 2.657934 -11.444375 -6.888476 5.604514 6.722913 5.6933794 6.56158 -8.33832 -2.9150705 10.53953 3.9547167 -0.7562529 4.6714664 -1.0866424 -17.047527 5.8004594 -6.563546 -7.5036454 -13.56731 -1.6062586 -8.520903 0.8203902 -3.3387964 7.505262 0.7005085 -6.7001743 3.9304638 2.2049942 2.9878974 2.8153486 10.978299 -1.3289249 1.1416802 7.0777254 1.8516164 -5.5109034 -6.384534 2.4801645 -0.32921544 -3.108207 -5.732817 -2.2109997 2.9021244 -0.26500842 -0.39895815 3.7479904 7.8184524 -3.8666797 4.1078997 4.101835 5.2433305 -0.10471272 -2.419682 -0.58235294 -5.028761 -4.9980264 1.639802 -4.9796724 3.4338572 7.5434394 -3.973716 -0.47915113 0.7617669 2.0558543 2.1803854 2.0701146 -2.074067 0.58723605 -7.548361 1.5665214 0.70341694 2.386182 -6.5051765 8.676966 3.1338007 4.111462 -1.7939683 -2.7959845 2.0522847 4.668869 -2.4873717 -0.9444761 7.8659935 0.31521466 7.5964813 -6.879233 -0.940902 -3.3706 1.071652 -2.3151085 -4.409804 0.42520154 4.3950496 -0.71351165 -0.18750203 -1.4548686 3.299829 -0.17195386 -8.1523905 0.23777618 4.8173485 -0.7546121 4.08617 -1.9247986 1.5809036 8.009994 -5.354385 -0.020481765 -0.9009429 -3.1450572 12.159801 -3.5871983 -0.35922095 0.4073791 9.850425 6.109792 7.143251 -0.5168908 -14.826114 -0.17143148 8.146707 -8.800481 14.708181 5.654607 -2.159404 7.916201 1.5005082 3.587212 -9.597417 9.811898 16.688389 2.0513103 4.893129 -2.0318093 11.283371 9.457529 2.401678 -1.7463367 3.6187294 5.925085 9.492176 -6.7865095 -4.5538993 12.215671 -11.697973 0.50663185 7.8443317 0.7200532 -13.058292 0.66203624 -2.2489579 2.1568158 10.778909 8.220109 9.025589 -5.9048567 -3.3310504 -1.4033166 -10.789669 -4.7482233 0.45445716 -6.698463 18.685286 4.2307196 -4.505045 -2.431161 3.0783641 -0.02257663 8.5128765 -5.350136 0.45400485 -2.2182043 4.751354 -0.63460207 3.0386446 2.811017 -3.3538752 -0.96360636 -2.6786492 -3.8878691 8.628728 -0.45925277 0.10283971 -1.7468249 0.18810247 -4.6343174 10.116762 0.9031964 0.109638125 -1.5053678 -2.0958598 1.8968593 0.04947427 -4.8836565 -0.87724453 -1.4192379 1.050716 -3.38433 5.5647054 8.087176 3.7379472 2.378823 3.352717 -4.413242 6.650652 6.808025 2.0389671 2.2450526 -0.80671966 3.890986 -0.5704567 7.2050467 3.1759515 5.9766626 2.7596855 -1.3467282 -0.46323416 -14.969002 -4.218153 3.141404 -5.0346303 -6.9710164 -1.4509668 -3.372813 3.20345 -3.896555 -0.43174756 4.5657697 0.25143722 1.8242495 -2.0037467 0.5986495 5.3398137 0.31716296 -2.136857 -3.4680138 1.0785091 -5.396094 -6.9073973 0.018087115 4.9195914 -1.6685269 -0.24131095 -3.0785935 -1.3514272 -4.94821 4.629148 3.7937183 2.5980065 0.48110825 0.3440175 6.086466 -1.074721 -11.271888 -3.105611 -1.1923844 -5.362352 -1.7573564 0.5158789 3.6633039 0.39973822 -3.6119132 0.28959405 0.33005348 -0.37912315 0.18023202 1.4717493 3.1987386 3.7875896 -0.91925746 13.249018 2.0539339 3.082702 -4.2307396 -3.3582284 3.027635 0.97829 -5.877406 -2.3107197 1.9415525 2.2688878 -8.843015 -2.4975972 -5.252879 2.6780496 -3.4947708 4.218807 -2.4290097 8.922868 -3.0583403 -0.09478812 -7.5402684 -0.87194544 1.0724503 0.67300385 2.9028807	9-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-9H-purin-6-amine is a nucleoside monophosphate analogue derived from the formal condensation of the N(1)-nitrogen of adenine with 2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranose. It is a nucleoside monophosphate analogue and a bridged compound. It derives from an adenine.
708857	2.7926698 5.189894 -2.9534903 -1.8787365 -1.7956041 -0.85124505 -4.5508637 1.4179085 -4.095636 2.5501842 4.1813197 -3.0311518 1.2686657 5.467702 1.1212285 -1.4519463 2.6540313 1.8045206 -2.0888722 3.6034968 -2.621245 0.8992178 -3.235875 -3.1351395 -2.9503863 -0.42911932 0.23891391 5.211094 -0.98787636 -2.351198 -0.05740577 0.87850523 1.2612752 2.8476589 3.4410753 0.8013245 3.4523106 -1.32461 -0.06240797 -1.8954067 -1.3942314 0.5554369 2.5146132 -0.6380189 -0.8101989 0.4776478 4.977779 -4.6416106 -0.622969 -2.8150687 3.1291578 -0.3240552 1.1167324 0.15725583 -2.3173742 0.76966685 -1.2796812 -1.1170088 -2.1681604 -1.4918245 1.4928458 -0.7488284 -0.6139523 4.3752007 -0.7624208 2.1725783 -1.6391436 0.64841545 -0.21756393 -0.89961714 -0.17975098 1.7780993 -2.8876579 -2.5660453 -0.7609797 -1.8975006 -3.275505 6.1233335 5.1749754 4.3485646 0.30578506 -1.7083601 1.2527378 3.4983068 -0.5391778 -1.0461531 0.40542188 -2.5266747 7.4460363 -3.5159945 -2.163876 -4.148294 0.07406695 0.35813314 -2.4226959 2.9811025 -0.95498806 -1.1434157 -2.6577456 1.0984354 1.0820601 -5.6701837 -3.3752236 -0.87872994 1.6081619 1.6618053 -0.28522816 -2.1309702 -0.9105512 2.0329714 -0.34783244 -1.4393408 -3.1840444 -2.9495068 3.2414703 -2.2714827 0.2744366 1.7397491 1.4203192 4.491707 0.9846325 -2.521543 -1.3691164 1.3179555 5.0179844 -5.2687664 5.203006 2.791594 0.4296921 2.922538 2.217002 -0.9599573 -7.093329 2.2982743 5.078029 0.2594846 1.0838816 -2.8984168 0.45298195 3.601208 -0.85233074 2.0858114 1.4117188 2.1862473 3.3668983 -3.291827 -3.8984318 4.450767 -3.6903155 0.97856516 2.685121 -2.8240986 -4.672159 1.1608294 -1.0925403 -2.794101 0.18279618 1.1087335 1.5051198 -4.8199644 9.484589e-06 0.21946897 -5.7272162 -0.9901753 0.2769168 -3.1696591 5.716373 3.4945722 -0.3321275 -2.31761 -1.5914049 -0.5320815 4.163747 0.48762196 1.2039907 -0.6926945 0.6004648 0.62970454 -2.5970547 1.9944063 3.9815657 -0.1331509 -2.5887449 -2.4122844 2.9215593 -0.7896405 -3.1651897 2.3295727 -2.5782938 -0.11415583 6.5582023 0.35154915 2.1324513 -1.9839802 -0.9655849 -0.5863711 2.3152003 -1.1201038 0.7437793 1.409024 5.2477813 -3.8126495 1.7840712 1.1450765 1.0847142 2.4464138 1.4839424 -3.6242437 2.4433784 1.9179846 1.1649429 4.005186 3.1652856 2.2512662 4.805727 1.1663548 0.9873574 -1.5236465 -2.9957101 0.5181948 4.220846 -5.8346148 -3.0150743 -4.045869 -3.5834005 -0.40424484 2.1380818 -3.267789 0.41604683 -0.7221887 0.14291331 2.995541 3.4536989 -1.4200145 0.72925806 0.41579974 -2.7528083 0.7709835 1.1746286 -1.1768192 -0.7620922 -6.06544 -3.576835 0.73474413 -2.575589 0.16032481 1.9478085 1.4814472 -3.3615384 1.0949085 2.715626 4.1256595 3.9617014 -0.621344 -2.3291237 0.64288706 3.8021953 -1.7933208 0.13406432 -5.5331388 -1.6876694 -0.5915202 -5.9111257 1.705517 -4.180376 -0.7614049 -0.1800961 0.037825003 2.7659009 3.9030964 -0.5738369 -0.85936713 0.86962247 3.9257746 3.9050844 -4.285698 0.5356859 2.7469413 -2.9660275 -2.6952045 -5.12981 -1.1983204 -3.1686003 3.8270147 1.4454415 -2.1729343 0.83731174 -0.084432065 0.5667764 0.69439757 0.73006487 -0.65185195 3.3694339 -1.0261934 0.88662994 -3.6620028 0.504451 1.6749208 -0.29848817 1.0159605	Pyrantel is a carboxamidine that is 1,4,5,6-tetrahydropyrimidine that is substituted at position 1 by a methyl group and at position 2 by an (E)-2-(2-thienyl)vinyl group. It is used, particularly as the embonate [4,4'-methylenebis(3-hydroxy-2-naphthoate)] salt, as an anthelmintic that is effective against intestinal nematodes including threadworms, roundworms and hookworms, and is included in the WHO 'Model List of Essential Medicines'. It has a role as an antinematodal drug. It is a member of thiophenes, a carboxamidine and a member of 1,4,5,6-tetrahydropyrimidines.
56927854	0.35055912 2.0206892 -0.7860523 -3.8518488 0.42397264 -4.9806714 -1.6861386 2.58411 -3.1585274 3.1105616 4.3018794 -6.3358326 0.23016788 -2.7103548 -0.50016785 -3.3437893 -2.592016 -0.34451663 -5.0750103 0.55912364 -3.6661394 -2.7050667 -3.4392257 -4.389904 -1.0269947 2.8041098 0.5177463 2.3005385 -1.612027 -3.8740335 0.008942732 -2.3868632 -0.14526299 3.5619774 3.3585532 1.3697472 -2.5136437 3.3121548 1.9668471 3.319072 -2.544085 -3.2118094 -1.5389023 -0.7466579 -4.7358403 1.0483458 -0.62208307 1.1602932 -2.6088378 4.1394305 3.9016721 -0.072641864 1.8566859 2.314115 3.019506 -1.0375667 0.7469655 -0.85158813 -1.7635275 -1.6334006 1.1823317 -3.2203774 2.6394584 3.9759157 -2.4015737 3.2252247 1.7672486 0.30815092 0.09357403 0.4072927 1.3435912 1.6912885 -4.228629 0.4364065 -2.4907799 -0.06971641 -1.8261149 0.65360415 0.05015993 4.0243144 -3.8724809 -1.9405216 -1.8979502 4.470834 1.8999121 -2.9367201 1.7835622 1.8423777 2.7760644 1.5388614 -0.20002605 1.4585783 -0.07928787 0.5826762 -1.8397869 0.57581127 0.42433608 -1.212692 -0.5365734 0.70929813 2.7348282 1.4409661 -3.0908895 -1.5715164 -1.1001817 -0.44003117 0.6298767 -0.17655906 -0.17118002 2.6333203 -2.2312355 0.16878879 -2.8213327 0.88862365 2.3036187 -1.5496279 1.9213834 1.2843015 2.7418132 4.017971 3.4581888 0.37005955 -2.7359242 0.06861425 -0.72541577 -4.4723763 4.7808867 5.491467 0.26177204 0.47778678 5.5783854 -0.49618274 -2.2749343 2.7681339 2.1049488 -1.1521447 0.73787886 0.9040856 8.128468 -0.6941961 -1.7483252 -0.6963173 2.0790532 3.4502695 5.125369 -5.754555 -1.3490483 4.45813 -3.7570708 1.1380837 0.7107175 1.1128231 -3.9415784 0.28586024 0.4483085 0.90829843 4.734961 3.7671525 4.204403 -0.16961458 -4.2539454 0.6483721 -0.8216444 -3.8442945 2.119609 -3.0954447 4.8828254 3.0749424 -3.762446 1.8730711 -0.11603068 3.6808233 0.17626691 0.039438024 0.12479432 -2.0267131 6.3298874 3.2742548 -4.549326 -7.878727 2.391404 0.0050508976 -3.132563 -0.06835572 2.854967 1.4944552 -2.5574813 -0.27992338 3.586178 3.6049225 4.734826 6.791429 -0.7971022 -1.3139484 -3.1290023 1.295058 0.79978 1.901018 2.9095435 0.46142235 -3.73038 -0.54734635 0.94188225 3.0234995 -0.8098099 -2.3321974 2.0556164 1.3506554 1.9557614 3.1443686 -1.1389853 0.9737936 0.5118109 -2.4861486 1.5596118 0.53901637 -3.0191503 0.08134117 3.6588697 -0.05896154 0.011824258 1.5299624 -2.1799676 1.8742787 -6.4192533 0.868208 -3.2191024 -0.77792686 -4.1309547 4.5392737 -1.6221821 2.0788379 -4.183848 -1.39518 2.7191215 0.98405594 3.6208656 -0.2954793 -0.07260913 0.42932475 1.4689764 1.2927606 -0.2898434 -0.32935643 -0.2044158 -1.8911011 -0.53716546 -0.12406114 -3.2157989 2.5342379 3.475053 -0.027684612 -0.06525474 4.2216806 0.4618439 1.3504652 1.8724385 -4.882472 0.33904657 -0.6645033 0.59216243 -2.7880628 0.2363519 -1.2192941 2.7974317 1.3509845 2.0854113 0.9451059 4.645904 -0.8151254 -3.4866517 0.17988274 1.8515813 1.5628827 2.266965 0.52392983 -0.06575768 0.15953842 0.4106276 -1.340427 -1.3892629 -1.2566047 -1.2378857 -1.3655252 5.004685 -0.97195023 -0.35394835 0.4499276 2.14178 0.22368377 5.9102097 -0.43367064 1.9591833 -2.258085 -0.5550215 -4.8919406 0.71403164 0.111033775 3.5033965 2.2226782	N(6)-acetimidoyl-L-lysinium(2+) is an alpha-amino-acid cation obtained by protonation of the alpha-amino and imine functions of N(6)-acetimidoyl-L-lysine It is an alpha-amino-acid cation and a carboxamidinium ion. It is a conjugate base of a N(6)-acetimidoyl-L-lysine.
23065692	4.5625296 5.3089 -5.71708 3.5644195 -1.5645348 -5.880141 0.6459077 0.41967252 2.1643157 6.9656343 12.011121 -10.118637 -6.8525715 4.512361 0.965168 -13.636827 -4.939325 -4.7146955 -8.981827 6.688696 -11.528139 4.946258 -4.038309 2.523561 -1.3909415 -1.773984 -0.08963707 -1.9834145 -7.950055 -0.8958389 -6.5055375 -4.853623 -0.9196528 6.829937 1.8899319 -0.053052306 -2.7124224 9.012328 -1.6766456 8.108866 -4.1160293 -6.556884 -4.224966 5.119431 -1.1188405 4.1668787 13.118912 -14.613592 -11.667495 -1.9721165 7.506068 3.830537 12.248852 9.758995 3.931839 10.100814 -4.8093815 2.7898605 -9.971713 -4.3130445 14.347222 -2.5285041 -1.7950121 -2.2154725 -6.3304477 2.7562022 5.025079 12.793037 -3.1455479 1.5847751 4.399495 -9.242696 -6.1175356 -4.975182 0.45452344 -9.095969 -1.8960176 1.9559053 17.321995 10.866967 2.7185326 -10.007055 -13.179039 5.117422 -4.539843 -9.115036 -1.6969802 12.465402 7.6304183 7.698717 -1.7757194 -3.2876248 -12.956376 1.6280056 -10.261167 8.114713 17.391556 -4.6841826 -0.028845876 5.474779 1.9935731 -2.9971542 -13.449526 4.818471 -1.9628365 -4.650812 -0.08584069 2.0681958 6.2654414 -4.532143 -16.46271 6.6155267 12.698427 -2.1133122 10.443717 4.9976916 -1.1348819 -8.89674 -5.7375193 6.6057262 12.661031 -5.455082 -12.640527 -6.816032 -1.5039313 1.5776328 7.8193107 -2.6202567 0.3199314 4.653628 0.8892584 -0.1930483 1.1536942 0.108130336 0.9502831 -2.988891 19.633 -3.7330215 2.3039377 -0.1299541 -6.787128 -0.91252214 -0.28709576 -2.8787792 10.746861 6.046189 -5.355481 8.921785 4.4942265 -1.492259 6.967709 -8.509699 -1.4499053 -6.907146 -1.3920487 4.824298 8.586388 -1.7787697 -4.259645 9.820931 1.8206745 0.09390074 -11.553847 8.190269 5.8734274 -10.83909 7.980331 0.2616489 -8.159263 -1.6416945 6.66602 -0.28664345 7.4982214 0.7069861 1.0713279 2.0283868 10.447729 12.545506 4.882388 -4.3572483 -0.67703295 10.982454 -2.135258 -7.640568 -0.83067155 2.817162 -3.4913194 6.3826003 14.87957 0.8111527 8.702576 12.872688 3.6052344 9.177065 -10.537791 -2.1198213 12.57497 0.20709294 -0.4668524 1.7518723 -6.158 -15.454243 11.19223 15.091384 2.964654 3.762873 3.2164288 5.6413903 9.027132 17.231339 -10.140827 5.3344088 -2.5295677 2.6541808 4.777392 -2.7958746 -1.1990435 -0.62964463 -3.7655044 -0.6673239 -4.425321 -15.8396845 -2.560821 8.860007 -2.2918668 -15.966194 3.06212 -3.078765 9.038686 -1.2936904 8.700557 14.716368 2.5947104 12.9576025 3.5070155 3.2432978 2.940696 1.6790898 -1.1209389 0.072553635 7.8923855 -11.356459 -11.010872 4.0199294 -1.5906003 -2.3773448 11.042019 0.8146768 -8.143079 -5.474753 0.5561807 6.257101 6.624462 10.003653 -5.7805166 1.5201296 0.4585294 -9.250147 9.430402 1.9490234 7.0458593 -1.0080752 8.906868 3.765481 1.7637438 -6.752531 -0.5493586 3.672164 4.894218 8.270332 8.3654175 1.6829525 8.017258 13.506032 16.905512 -5.927057 11.52183 -1.9292448 -0.5701525 -2.630467 -6.017018 -12.3042145 -15.917037 8.62836 19.510643 -17.917091 4.2777 -1.9303693 2.255951 2.0338414 19.115175 -14.949365 16.710377 -9.130696 -2.0417821 -13.381071 -10.561613 6.410835 18.105982 -3.2956934	Aluminium sulfate hexadecahydrate is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 16 mol eq. of water. It is one of the commonest hydrates of aluminium sulfate. It is an aluminium sulfate and a hydrate.
4149208	2.0591886 1.7806845 1.2684107 -4.1289234 0.51434183 -2.6210954 -1.5403554 3.4876766 -3.4457386 2.149139 3.231167 -4.6727424 0.66391927 -2.3348248 -1.8778814 -3.4236944 -1.0160456 2.3625696 -4.319605 -0.61004066 -3.8871093 -2.6460469 -0.28496015 -7.4021196 -0.8657306 4.446533 0.7167111 4.2557545 -3.0689142 -3.8385634 -0.5543201 -3.9866815 -0.115711674 3.793377 3.2280405 2.9225123 -2.552316 7.9983664 -0.96709317 5.645317 -2.0070395 -5.116467 0.44208905 -1.0316978 -5.5666933 0.43999323 -1.4110839 1.3286974 -0.5286847 3.0458295 4.3330936 1.8742554 3.5405648 4.1969824 2.5520763 -3.4069912 1.8015952 -1.9283954 -0.0012035966 -1.3078835 -0.65388316 -5.774147 0.3753847 6.431905 3.4089475 0.33092657 -0.24379873 -1.1933168 2.203825 -1.4375244 0.29549778 -0.8425959 -3.0865476 2.139696 -1.9610037 -0.3253991 -0.34585518 2.296947 0.194109 0.40985087 -3.3436406 -2.2922673 -0.19481394 3.5724928 1.2398813 -0.17543885 1.1424572 2.4921198 5.0925226 -2.6615949 1.0573987 4.6652336 2.3317819 -0.35713664 -0.067850545 -0.09917064 1.1484284 -0.16638458 2.8484063 3.6000896 2.9451437 1.9659277 -2.7804902 -0.6231171 -5.6687746 3.1304963 1.1337203 0.05074674 1.9025934 4.885651 -2.570558 3.169589 -4.6056104 -0.87312305 0.7894038 -0.32792878 0.52162194 1.5365512 3.3496587 4.825804 6.844397 1.326333 -3.8451457 -0.9490367 1.3352741 -7.2444344 3.5165136 5.4162292 1.4163393 2.9405613 6.4563375 -4.203562 -2.5660417 2.1603622 3.3842328 -0.65818566 3.034903 1.307518 8.14472 -0.34080088 -3.519166 0.79647654 -0.1342412 3.3918033 6.0877576 -8.092648 -2.6076376 5.718758 -3.543995 1.3542501 1.361039 0.18939777 -4.350374 0.94439405 -2.7944164 1.5916431 3.8259256 5.3335676 7.6318645 -0.15579319 -6.4386415 1.612021 -3.1000662 -4.553931 4.152221 -0.7826479 2.9626596 5.2239184 -3.1434164 4.3239503 2.2631779 4.7683735 -0.6973146 1.0654174 -1.111091 -0.5232219 7.073251 3.0855336 -5.7665486 -7.5862746 1.8399329 0.8874705 -2.6567967 1.3062543 4.0851526 1.9371424 -1.947085 0.9960532 2.568662 5.473362 2.0314837 7.4594364 -1.8389226 0.04044465 -1.7561693 0.7807622 0.7917307 4.1781836 2.677711 0.23031063 -4.638074 -0.74998957 2.0292833 3.1127975 0.10332521 -4.27526 0.92896146 0.73724616 0.29524633 1.1450453 -2.894975 -0.6644511 2.830385 -5.078309 1.3588485 -1.328956 -4.8817425 -2.1168656 4.2572503 -1.3961191 -1.7509964 3.0754354 -3.4857981 3.1254897 -10.1229515 0.8929421 -1.8007557 0.14823455 -4.3479457 3.2339745 -0.3743586 0.955742 -3.61905 -2.7953012 0.9342361 0.6633225 6.6213183 -0.29840198 -1.755156 1.1748887 0.28430542 -1.5400621 1.4787446 -1.2749418 2.1402764 0.9461558 2.035906 -0.37908 -2.5264099 3.366527 3.99836 -0.49532545 -1.3652368 1.2665793 0.6387032 -1.3718662 3.8408642 -3.7884016 -3.6648529 -3.397077 1.6678739 -3.4436302 -0.22616544 -2.5164933 2.7033885 0.68134785 -0.0827353 -4.1297946 4.636855 -1.7516302 -3.1731236 -1.8431079 2.8283994 2.7174122 0.15858778 5.017729 -1.29705 -2.0575633 2.7678618 -2.5689518 -3.4326286 -0.69436103 -1.8067816 -2.1783733 4.9660344 2.0147593 1.4213948 -0.817049 3.367285 2.61024 6.466035 2.0212648 3.4967573 -0.36308146 1.5233618 -4.6743813 2.6924357 -0.1060659 3.269893 3.2205925	Dodecanoate is a medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a fatty acid anion 12:0 and an omega-methyl fatty acid anion. It is a conjugate base of a dodecanoic acid.
16070027	-0.30614242 0.67961514 -1.2853874 0.9413553 -2.9010715 1.4188361 2.426536 -0.11689121 0.14215522 0.28689316 0.98597026 -0.025701255 1.3656517 -0.6922368 1.4831897 -1.1287249 -0.36798692 -1.5041983 -1.5303396 1.7662303 -1.408613 -0.2927251 -0.9010899 -0.31712618 -1.9948572 0.50891614 -0.9652189 0.6021055 0.93653077 -2.2493105 -1.4416637 -0.1065675 1.2879478 1.3815697 1.5609846 -0.5831426 0.34595534 -0.51635826 2.5584445 -0.36517158 -1.0640262 -0.2383861 0.94629693 -0.5621919 -0.85277843 0.39831555 1.770831 -0.99618983 -0.9991743 -0.24255207 1.1152871 -0.3461064 0.2716682 0.4009815 1.5579461 1.4578931 -0.7331541 -0.8256794 0.054655474 0.11388835 -0.044830047 -0.04653646 -0.028382272 1.290031 -1.407964 1.4716067 0.53586787 -0.18864046 0.0448803 -0.2199116 -0.41966733 1.6332126 -0.7740033 -0.411708 -0.68971866 0.750182 -1.0115958 1.489203 -0.6329835 0.90502274 -0.6082325 -0.24077125 0.37093607 1.4607967 0.10190288 -0.75664705 -0.005638484 -1.426602 1.5389295 -0.6837795 -0.04061408 -1.7011263 0.5530957 -0.5126314 0.48509002 0.17003341 1.5271021 -1.3072011 -0.70592666 0.044597924 1.1496831 -0.50400525 -0.5416242 -0.37316933 1.0046751 -0.525215 0.762032 0.7132161 -0.83970827 0.8895925 0.07240893 1.0796368 0.13981423 0.11299246 -1.1434324 1.0143776 -0.49556077 -0.5504369 0.7234115 0.7254672 -1.7066575 0.11610144 -0.922565 0.41732374 -1.1422567 -0.47278512 -0.24451795 1.1101053 -0.09074527 0.14406344 0.9257191 -1.3101801 -1.6306915 0.06750118 0.8265576 -0.22760364 0.73862773 -1.0192235 1.4010615 -0.16604541 0.25151312 2.2247665 0.37795565 0.6892538 2.0390782 -0.72671646 -2.052572 1.5123549 0.37881565 0.36873624 1.0950729 -0.51593673 -0.79487634 0.76475185 -1.2558359 1.0281677 1.2120898 1.0941057 -0.98050046 -1.1310576 0.43094176 -0.016120464 -0.5755144 1.9360298 -0.3013366 -2.4682646 2.8058734 1.4310303 -1.0218706 1.1570092 -0.6092557 -0.3161798 0.08432534 0.67518604 0.78295994 -0.038096994 0.4462946 -0.104882054 0.40344685 0.12906992 -0.35284308 -0.32009235 -0.76703805 -0.16291562 -0.68749034 1.0939804 -1.6842936 1.1749902 -0.21653706 0.12471591 0.96498513 2.0838823 0.45862985 -0.39100298 1.4511105 0.66788775 1.4541061 -0.007470125 1.3856149 0.28011048 0.9057845 -0.41724262 1.8781806 0.67618084 0.30697304 -0.63302517 -0.6188732 -0.9712974 -1.0160081 0.9806997 0.5212796 1.0580469 0.89021957 -0.16143319 2.412358 0.4083202 -1.1356646 2.3563986 0.9987378 2.6506166 2.193254 -2.0022342 0.91255623 -0.023094952 -1.9149146 0.03124936 -0.640669 -0.90309364 0.29327556 0.6054349 1.442142 1.749277 0.6398159 0.7806577 -0.034481958 -0.62701845 -1.1089569 1.8375547 0.31710136 0.3030993 0.23229718 -2.612955 -1.1938514 1.1831414 -1.4803553 -0.40191722 0.70018125 -0.75449014 -2.1959214 -1.1570531 0.1230501 -0.2901251 2.8466988 1.792046 0.85757613 1.0544804 -0.4020064 -0.56067514 -0.6236856 -0.60493743 -1.0444002 0.96026254 -1.4588056 0.42845657 -0.03944611 -1.1823972 0.41564238 -1.3428948 1.8732347 -0.27748033 -1.6661186 0.68855006 -0.15961508 0.24770081 0.94874936 -1.520342 0.46039397 1.075606 0.6635896 -1.543255 0.6024497 -0.6799677 -0.8382401 1.1851696 2.153928 -1.4243879 -1.798907 1.112995 -0.14601085 0.9574852 0.18203332 -1.0647397 0.57922065 -0.81241107 1.6936173 0.41210938 0.64636785 -0.045425963 0.033616826 -0.7581349	Hypodiboronic acid is a boron oxoacid. It has a role as an inorganic acid. It derives from a hydride of a diborane(4).
46173511	-0.19653234 3.1854365 1.8061094 -0.6292217 -1.2685753 -9.885391 1.2720301 -0.21385065 5.1617064 1.7803476 -0.6949644 -2.2645028 -3.9770925 2.0184035 0.79509735 -1.0669706 1.3899338 -3.1671968 -8.459468 4.203574 -3.2397394 -6.470139 -4.434998 -2.8775687 -3.4770157 1.767635 1.318874 1.8643504 0.7795613 -1.9598585 -0.2919275 -0.8493422 1.909628 4.238928 7.139382 0.4788074 -1.4918025 3.114046 1.572366 1.8134742 -5.23359 1.3078899 -0.4686502 0.63371223 -1.0904411 0.8439954 -0.07643613 1.9026518 -1.7543589 7.6469555 3.6536374 -1.0597425 4.04349 0.60486233 6.4362435 0.96785957 -1.4861951 3.160655 -1.5457891 -0.0172484 2.2898803 -2.7559268 0.053057835 1.5156236 -2.9713924 0.59808886 1.9342952 2.557343 -0.88132656 -3.6553311 1.4024462 2.6560004 -4.0235667 0.38956338 -0.55183935 -3.67268 -7.0135636 3.7625124 -0.15389672 1.0168097 -3.2570505 -4.9831114 -2.3873138 1.0603405 1.8789284 -1.0408299 2.971677 2.045704 1.6612073 -0.62527055 -0.4848585 -0.73475206 -1.4073344 1.9396727 -1.2258633 -1.4100022 3.8223882 1.3001989 -0.36160398 -2.1668687 3.67845 -1.6268537 -5.6433816 -0.30223945 4.102376 1.2854927 -0.907494 0.4647781 0.528802 0.7063589 -3.3095555 2.148327 2.2401888 -0.9760566 6.0925684 -4.2597713 -0.80552584 1.8638057 4.7113304 3.153488 4.3566394 -0.17934006 -4.5021257 -3.0273738 1.8210748 -7.01883 6.2862372 3.7897604 -5.3835454 2.9461792 -0.013611816 1.7695698 -4.584595 5.3812413 9.099196 2.244803 3.123293 -1.2397239 6.87947 5.0398097 -2.3009593 -0.3459837 2.0367024 2.1201308 8.695463 -2.741786 -3.0859363 5.5533595 -4.017374 0.6049533 3.638301 1.2726998 -3.6762757 0.09737402 0.59164196 2.1109285 7.801967 2.17344 6.5321054 -2.386707 -7.8061895 1.3783411 -2.5884185 -0.8434722 1.7402585 -2.5371096 11.744928 2.9289777 -4.650155 -0.2708251 2.9835546 4.2940536 3.2086027 -0.1875542 -0.6663717 0.7620742 4.280651 4.94388 -0.32896638 0.22280726 -3.3220732 0.77699125 -5.33047 -0.3660759 -0.15816204 -2.5161433 1.0725075 -3.3545702 0.9356419 -0.26755413 4.019015 2.7738936 1.4975641 3.1208582 -0.95263517 3.001969 1.7873286 1.0414863 0.22061974 -0.27132684 -0.2703452 -0.360822 2.3524528 5.9424033 1.435909 0.15625675 0.31257057 1.0074121 1.0417583 3.8283014 0.6861408 -0.41005665 -3.205798 -0.6260282 -0.830019 2.7662783 -1.5205222 -0.5193938 1.7866213 -2.2616937 -0.5836191 -1.8358687 -1.1277683 4.158874 -1.6407498 -4.758308 -2.7313533 0.5161609 1.3093033 0.51812226 0.4182148 1.9641049 0.79412556 1.5039146 -0.85260606 0.3161289 4.448468 -0.5685287 -3.9635658 -1.8918366 -1.6213032 -1.4945385 -2.4541252 0.16803086 3.4955337 0.2964662 1.1443657 -1.3537862 -1.2745031 -1.7069969 2.2956638 1.5657464 -3.6193352 3.2760587 3.0437555 4.3427057 0.9154887 -6.4078274 -1.9726793 1.9099102 -2.8343763 -1.9802048 1.3104658 0.66054946 -0.5082678 -0.76925886 2.7244654 1.5088211 4.082147 0.0048796088 0.015475318 1.0402211 1.6594841 1.8378711 5.903767 5.6234226 0.73725504 -2.7626953 1.339956 2.3921423 0.117203526 -1.6478928 0.5797273 -1.0339392 3.8763618 -3.664215 -2.4598386 -2.1676989 4.6757617 1.8831972 2.9441957 -2.4750278 6.9539886 -0.89933807 0.4822039 -6.556113 -0.79420877 -2.3208818 4.1729107 1.4057761	D-galactopyranuronate is a carbohydrate acid anion that is the conjugate base of D-galactopyranuronic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-galactopyranuronic acid.
25164050	0.24902208 5.7255054 -5.9862094 -4.4754305 -6.0031414 -4.1167436 -6.3133383 6.4877486 -3.3108685 4.772958 10.281153 -9.032043 3.5283895 14.882941 5.725504 -5.67953 12.6604 3.7291927 -16.446281 4.7514367 -6.2437725 -4.747946 -0.3120229 -8.665296 -1.9691348 -4.5891542 0.16158396 14.555641 -5.2860947 -9.787002 -2.5940745 -0.18354616 4.8045588 7.7822943 2.4989798 6.451613 6.358447 2.3457866 -0.0660756 0.37899923 -0.45463255 2.2944171 3.220645 -11.333098 -2.8240106 -2.1052554 13.042245 -6.8309975 0.653273 3.5460274 10.311185 0.0061944723 5.178608 6.766877 -3.836205 3.2630744 -5.625403 -11.506126 -5.3015985 -2.7605033 0.8969472 -2.6658468 -0.6442354 6.2203813 -3.5305095 1.7959026 0.9933628 3.1503696 -2.8269832 8.571383 -1.4879298 2.7825618 -5.6355057 2.275797 -0.25717378 -3.2676957 -7.9994125 10.5242815 12.968839 13.283464 1.4795136 -2.262675 3.7546623 6.859619 -3.6863496 -2.4275515 6.0296392 -5.293786 15.057616 -7.529257 -1.7113962 -8.590821 1.3276238 1.628042 0.5918081 7.414389 3.461131 3.0596063 -5.241794 2.873129 -4.2195654 -6.398375 -7.320505 -1.122685 6.2340865 -0.3324896 0.37397683 -3.6859777 1.5779223 5.703845 -5.46903 -6.8640385 -8.764969 -5.1714287 6.158891 -2.1919665 4.715118 -0.02197238 3.913792 11.067802 2.247631 -2.4997406 -7.342792 -0.66370714 8.900544 -10.533084 8.7733345 9.071699 2.4250493 8.093579 11.032305 -2.7029347 -14.013117 1.0772337 12.322863 5.21856 -1.4577676 -3.8855257 4.45286 12.618496 -8.853053 -0.5270715 -2.7710698 6.7641964 16.48938 -12.601137 -7.140296 4.557412 -10.248392 2.578835 12.991006 -8.12376 -24.561749 7.248288 -4.1177106 -0.32009515 3.8747382 3.7638044 0.54524523 -11.5335045 -0.2551706 1.64397 -10.380472 -4.7887626 4.8365254 -5.063547 17.581837 8.745325 -6.353042 -6.1531744 0.8057006 1.5100479 9.212795 -1.6989355 3.6708295 -6.2229834 8.526993 3.6579769 -6.752159 3.6963234 12.268088 -3.7495337 -7.1085906 -2.922441 3.9804797 -2.714259 -12.051356 10.1689415 -4.27766 0.20191352 7.74984 0.21481447 0.4200987 -5.0089493 -3.5819316 -1.702167 4.1747293 -5.1947145 -0.12619959 1.3127444 3.7324011 -15.340277 2.1095061 2.7511244 -1.8160123 4.9871993 0.047445968 -8.111102 10.068217 2.4898086 2.9235654 14.416662 3.1209843 5.4056573 7.870978 3.256486 -4.257558 7.590637 0.2514723 -1.262167 4.525287 -14.241443 -5.1370482 -4.2938128 -14.238266 -0.85963404 9.2958765 -5.5404243 4.449966 -6.8868685 7.367227 13.553846 5.6115847 -3.3780222 -3.0158768 -0.8913815 -3.5614462 2.2461076 3.9215395 -5.0930104 0.5595691 -10.563473 -7.3000894 -0.37541178 -0.33163908 -3.4851732 7.0705132 -0.6226449 -8.214064 1.6255801 5.1357255 12.158072 9.735304 -0.8902766 -5.5765657 -0.8870933 3.9197567 -7.2661643 2.4963744 -9.084948 -0.8403025 -3.7487524 -13.132185 2.6162608 -7.8371477 -1.2285721 0.6125414 0.40553132 2.789452 4.947922 4.8854666 -4.62568 1.1854466 15.427027 14.282029 -7.0596924 3.1160412 8.652296 0.26980656 -5.140153 -14.234743 -10.516204 -12.192404 10.37789 8.69221 -6.9001384 1.5923895 -1.0500388 9.735083 4.485448 3.6711154 2.5901313 15.378839 -7.0339756 2.530268 -11.053027 5.155258 5.7055197 1.8978316 6.4080167	Tetrahydroasterriquinone is a member of the class of dihydroxy-1,4-benzoquinones that is asterriquinone in which the double bonds in both of the N-(3-methylbut-1-en-3-yl) groups have been reduced to single bonds. It is a member of asterriquinones and a member of dihydroxy-1,4-benzoquinones.
15606394	1.2966044 10.9395485 -4.695896 -10.283188 0.62268746 -16.486832 -15.328837 7.247698 -7.258639 7.2471275 19.540398 -13.147895 3.7797513 9.128484 8.183207 -2.6748784 10.9505625 -1.47157 -24.688293 14.9351635 -12.028214 -10.572592 -3.844411 -18.893604 -7.5701084 1.8149624 5.205103 21.220175 -3.5661573 -13.782218 0.4365215 -1.0387893 4.593062 15.114255 12.618649 11.478968 5.31022 13.376396 3.8411639 1.2412603 -7.213444 3.0421162 1.0473028 -7.818141 -4.160791 -1.9382688 8.759212 -9.217082 -2.2989514 9.004728 12.374731 0.46647602 7.611938 7.6239066 2.1279755 1.8964462 -3.6150491 3.014117 -6.1190705 -5.405436 1.1411034 -0.48786727 1.3578669 11.316103 -8.349769 3.5799217 4.6239934 4.0876694 4.5653615 -2.4536421 5.484948 5.194336 -10.143581 -0.12804422 -7.9681287 -2.542087 -13.829458 15.228131 17.064354 15.649553 -4.9544864 -9.046806 -0.88269377 9.598255 3.7511435 -6.5481606 -8.812083 -1.4504889 16.630203 -6.7649965 -4.782972 -8.349273 0.77407783 5.6392317 -1.6763797 1.387106 -0.8972513 -6.8118277 -10.3284855 2.5591483 3.8288636 -10.437568 -11.890068 -5.7893314 3.0744011 4.901912 -3.3735363 -7.600558 0.87679565 8.134605 -10.019489 -3.3568857 -12.258434 -10.524598 12.528173 -10.184702 -2.3301582 15.222658 5.02043 16.444603 12.90307 -6.022499 -4.41076 -4.9191213 16.119713 -17.014946 20.887625 14.498955 -9.274836 6.415638 7.7035336 -3.7838862 -23.036264 12.241047 17.522644 5.7401967 0.057688087 -10.212504 16.68954 13.196684 -0.4802335 -1.234896 0.80322546 8.872624 13.524364 -22.881527 -10.094017 12.019176 -13.10959 0.53199935 7.027261 -6.0372725 -15.422063 4.7632074 1.8446157 -3.2507117 9.394277 4.458522 11.56311 -13.980566 -11.820698 -0.009264141 -8.312746 -5.686403 7.1962304 -9.546169 21.563686 14.571531 -7.1850758 -2.6540337 -1.7834417 4.3142066 12.259999 -0.67334723 4.5281057 -5.0523763 11.295188 2.8155787 -10.709072 -0.44756222 10.929903 -4.4673986 -13.119254 -0.634563 12.350332 1.8130846 -13.347079 3.0595665 -4.3262277 1.3385385 20.939077 2.060642 3.559237 -2.9247918 -2.5770144 0.6023635 10.968044 -4.159877 3.009167 -0.27176785 3.9055092 -6.225227 6.0299616 6.611587 -2.0988576 0.9493804 2.257117 -4.961926 9.381945 2.4717438 -5.684112 12.150815 9.015535 0.40012956 15.904487 3.587047 -3.5519047 -3.7507873 -3.2174902 -1.5963864 5.913152 -5.226503 -18.934042 1.3890533 -10.908199 4.18107 4.3109493 -1.0508521 2.2743714 -0.5677102 1.385333 14.528207 0.55469817 -6.59253 -3.6352332 1.9720078 0.9491785 -0.74250823 -7.556897 -2.9543564 0.68388253 -8.067105 -5.8184094 1.9978402 -0.67688704 -0.9339311 4.5916195 1.562257 -11.781023 1.9568367 10.235454 8.554203 7.97789 1.5468259 -9.35961 -2.9878068 14.085805 -11.173078 1.938461 -12.922633 -2.200689 -7.264998 -7.5516434 3.7197022 -13.726306 2.1302366 5.4262295 0.65200275 5.1363955 3.0042653 -0.05096457 -3.192629 6.729637 15.586446 16.66857 -4.9164305 -0.21645905 4.9530582 -1.3376465 -2.753218 -20.090328 -1.7755249 -2.6847851 9.5104685 2.996631 -3.3694086 4.972093 -6.5817966 7.835745 -0.036402427 7.7749376 -2.515956 10.543832 -7.296791 2.3382819 -13.0384865 2.2182112 4.170531 5.6982102 8.24621	Afatinib dimaleate is a maleate salt obtained by combining afatinib with two molar equivalents of maleic acid. Used for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It contains an afatinib.
70678903	-2.9509299 15.94177 -0.8629944 -24.733156 -8.754705 -32.961765 -3.1330707 13.538198 5.7945023 27.513067 20.84979 -17.151274 4.885317 10.41834 15.5444975 -22.690357 17.559004 -10.635248 -58.46676 -0.14537752 -9.454608 -37.55009 -27.625488 -29.828121 -21.10126 -0.3743536 13.0521755 50.071823 -12.444106 -27.885048 -0.74904317 -5.9383388 9.037272 18.390522 44.944305 14.946569 -7.0292125 28.12627 4.160134 1.9744908 0.93579495 -0.07251528 -2.3131366 -19.674425 -27.3407 7.7968874 0.30974615 13.744857 -6.011386 37.117474 33.040405 -14.573126 37.166965 27.32979 38.316463 -10.8802185 -12.217337 7.046253 -10.466879 -21.637924 21.855766 -24.918621 7.494525 34.088573 -20.396246 13.223457 17.687487 -5.8149962 23.664406 -9.300658 14.126172 17.123205 -51.29019 10.762634 -11.077915 -6.1204085 -44.96361 18.439049 12.486438 -7.4832087 -34.576637 -10.783529 -17.229256 15.230237 13.944473 -6.147253 16.307673 -0.7043158 31.225042 -9.127538 -7.4690356 12.718064 24.634836 12.9394 -9.032879 -4.030383 30.522442 1.5730512 12.563879 -8.446518 25.086418 -1.354949 -37.33369 -12.983972 -4.687005 13.613912 -8.124135 -8.240596 17.412666 26.102818 -24.259974 12.191745 -28.39346 -3.8734157 13.213037 -20.37184 -15.679411 16.923985 27.936508 40.666183 35.661007 8.221224 5.8600326 6.18764 18.153065 -65.82394 49.965614 37.136574 -18.839228 36.97453 17.754713 2.978702 -46.54592 42.35055 49.9104 -2.0908403 4.1229596 3.470398 73.367325 42.135292 -25.62401 -2.7516596 -2.4802134 26.98315 45.68053 -73.66472 -13.614196 36.47873 -53.350224 6.0293283 -4.842761 6.014494 -53.794323 22.77046 13.076013 -0.9539883 40.162704 46.818542 69.36725 -22.412094 -63.639122 11.312645 -24.029865 -24.762964 17.221529 -8.751852 38.451378 39.209652 -40.437626 7.7754736 23.714396 43.76203 8.4446745 8.618509 -20.743168 -12.838952 54.247944 44.35857 -17.437025 -22.548967 -12.127718 4.6906023 -32.10269 -0.6179098 22.18846 4.4828415 -11.852951 -5.887201 7.265589 6.685046 11.939142 41.97603 16.686485 -2.7898495 2.7300375 10.814263 22.503782 2.9863272 7.3928337 15.797354 -8.55113 -4.0121784 20.451872 34.997402 3.4241812 -5.890943 7.1419005 -7.696623 8.821386 13.178044 -14.9347105 3.491183 -6.7213435 -27.276659 3.664952 5.488923 2.983508 -3.6197858 30.44438 -8.269508 -3.4329567 27.921001 -23.606163 24.15849 -39.562622 4.055221 -22.148645 13.525031 0.59291923 17.662903 0.051556066 10.994907 -11.869984 -17.846638 8.572117 7.077055 23.084854 -18.06248 -30.934511 -29.459866 -3.3612018 12.8440075 1.8367238 -19.391819 6.427654 11.128646 3.439291 -8.475136 -13.209369 19.045715 14.5844145 2.5548775 -3.4272125 10.921609 9.495574 2.8790536 15.491824 -34.4378 -14.076591 -3.227755 -10.040248 -35.628372 -8.945313 -5.414802 7.360336 12.654717 17.329681 19.45002 29.25667 -14.013975 -11.327816 -6.1179934 18.392084 9.457475 21.347664 35.531967 -6.4786086 -9.245897 22.24926 11.3285055 -27.68556 22.178488 -12.812225 -2.9768078 30.323092 -16.681211 -9.01058 -9.439558 41.626663 21.698565 35.365944 -0.81444544 36.30566 0.6784622 5.1965775 -39.06231 -2.3244514 9.608707 19.54865 12.935376	Alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.
91862037	-4.169098 6.0573235 -1.2433681 0.9257139 0.77141917 -21.654581 1.3876143 2.0919108 9.942181 4.236934 3.1455498 -7.377484 -7.797436 7.1176753 8.319854 -4.568727 3.0004096 -6.75431 -22.610518 11.436867 -9.444146 -14.515891 -6.9388733 -6.113679 -5.7427006 0.32999215 2.3431063 6.566391 -3.677652 -4.4704647 -0.43273675 -1.0704314 3.1773617 12.034492 11.089457 4.749563 -4.652026 9.414595 0.63805467 -1.0853819 -8.451278 4.200859 1.0354631 2.080188 -4.9604597 -0.6623512 3.937703 1.1084218 -3.5914488 18.972872 6.601378 1.8814625 11.0963745 5.357067 9.656948 5.0147 -8.393522 8.14557 -3.36762 -3.5508683 6.7025976 -7.462456 -0.3121025 4.1366773 -9.616027 1.1018941 5.7436113 6.079225 0.42315078 -3.658687 4.6483097 0.08060163 -6.862626 2.088004 -1.1283184 -8.847963 -16.127691 13.082524 5.6848407 7.6426525 -3.884701 -8.30169 -4.090294 3.9678853 3.7694693 -3.9576712 0.51990426 3.6085155 9.227273 -2.595775 -0.058501396 -2.1280375 -3.6426194 4.797498 -1.5012028 -2.4977472 12.364293 -1.9456224 -2.2805853 -0.442191 2.5130148 -1.1500189 -15.385706 1.1276636 9.371137 2.1309748 -4.017062 -0.14329924 2.3470242 1.7921834 -13.074414 4.8723044 3.8843102 -3.493978 11.411443 -5.9050674 -1.7508217 4.8613195 6.606143 12.833052 10.634934 1.975172 -11.9118805 -9.836263 8.836853 -13.214682 16.50597 4.8636966 -10.183179 7.8949246 2.0544174 3.23308 -9.42588 13.496453 17.721811 3.5684147 7.836601 -5.630251 12.855477 12.695408 -7.900203 -1.5220873 1.6684806 2.6600556 21.728708 -6.287297 -9.186805 12.986016 -8.495827 -0.06064893 10.525322 -2.321168 -5.2770247 0.58936536 0.019420162 5.2339673 16.939756 4.4051313 13.392117 -3.2592702 -13.169734 0.9488303 -9.008943 3.066542 5.475096 -4.340537 23.878977 5.3601966 -11.950746 -4.2400403 9.08325 9.421579 10.11328 -1.8533771 -2.9038074 2.8436751 14.0524 13.216485 -2.3250086 -0.3592326 -7.4495044 4.9356728 -11.417622 -0.08847912 2.4571903 0.67619056 1.829422 -4.668782 5.2619553 -0.3537977 7.0891604 6.901573 6.7475553 8.014394 -1.1658269 1.9483494 7.254569 0.7456151 0.410346 -0.28757963 -3.9747488 -8.76649 8.232895 14.098218 4.14027 2.3347778 -0.71628714 0.38093218 2.8762107 9.524261 -1.1746806 -0.51586866 -6.0546975 -2.8506927 -0.095008135 5.716279 -1.7298294 -2.7244263 2.302732 -6.6223154 -5.0274353 -2.1793761 -6.134568 9.517714 -3.4332452 -11.159527 -6.459998 5.9756 4.8164873 3.6007414 1.8440148 7.92544 2.5459137 3.1206217 -2.791384 0.34274346 9.2996025 0.18336613 -13.41618 -6.3294334 -3.0696676 -3.9169211 -3.931368 0.603403 4.5132513 0.6622253 6.0503597 -7.888402 -4.2848864 -3.7422795 3.4691415 5.8114142 -4.041993 6.4145737 0.36709383 5.3992233 2.3944902 -13.081938 -3.3775969 2.7605274 -3.7958019 -6.8267994 3.2393641 0.33041993 -1.1815208 -6.723192 6.3839297 5.582927 5.9219866 2.1930456 2.6697068 -1.1047287 0.43366975 7.891981 14.500612 8.951415 -0.30848014 -5.2340193 8.5510845 3.012109 -5.0633526 -3.3352876 1.3980424 6.0201817 14.402058 -11.883506 -0.79935366 -3.6103363 14.026636 4.6622787 8.713678 -10.333785 16.832249 -2.6634417 1.138497 -13.566182 -0.93737805 -4.8674707 10.849637 4.878754	Alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-Glcp is a disaccharide derivative consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined by a (1->4) glycosidic bond. It is an enol, an oligosaccharide sulfate and a disaccharide derivative.
5281875	-0.45521587 9.770029 -4.411994 -1.6042418 1.7394646 -4.7406473 -15.565675 -0.46814328 -10.08911 9.961908 17.312 -8.362144 2.2700193 12.716818 0.10649361 0.5681597 11.800039 -2.6647282 -15.344204 10.024918 -14.968069 -1.6216718 3.3347805 -10.659757 -8.447924 -0.90593916 3.4064178 12.765707 0.35630012 -5.873691 -4.90444 3.8671632 5.6027493 9.154561 2.7603269 4.566189 14.672082 1.4428315 -1.4041167 -1.5166285 -4.7513747 0.7935302 2.26078 -5.8641396 -7.1486106 -4.5984716 10.672151 -7.938349 -1.4870659 -2.2641554 9.891622 6.285945 6.2345 -1.146227 -3.419528 5.054509 -2.6327045 -5.5180187 -5.3247814 -2.4864304 6.806345 1.9416112 0.88555 3.8916063 -0.8143328 4.089243 3.164104 2.306254 3.8259797 -1.3156015 -3.5730696 6.4080086 -4.560771 -0.18590832 -4.8868046 -5.1596026 -3.6891158 7.858199 15.9482355 4.6388364 9.061366 -4.0574183 0.22696126 2.6168585 2.7240217 -6.7967324 0.07846033 -2.6990445 15.537622 -2.216659 -7.287608 -15.542918 3.128274 1.1925633 -0.15256386 2.7544222 5.466086 -3.5492303 -10.773041 5.2531576 4.1668797 -5.7541394 -0.57090884 -2.4995036 0.8201766 7.998131 0.23140173 -0.055603057 1.9072332 8.647215 -8.689135 -1.8191372 -4.8543124 -8.686549 2.3359153 -7.2872014 -4.5866084 4.0384817 1.6327688 7.4211187 7.0249104 -8.609898 -7.062275 -5.445653 8.682938 -11.99813 13.077046 11.757156 0.60462505 9.673847 6.636769 -6.6765223 -17.490482 7.3263836 8.683126 6.8031654 -1.3202814 -10.639854 3.451588 6.378729 -0.69364 5.3754683 7.123711 11.47681 13.01329 -18.508076 -9.721483 9.980497 -10.222654 2.754363 2.8210225 -11.500633 -9.417851 7.519053 -2.1944075 -5.8447037 3.6313715 6.495923 3.0991657 -9.048782 1.8781397 -0.3797688 -5.2103486 -0.82883066 0.32547483 -3.0549853 15.553623 3.6570983 -5.4179797 -6.891404 -4.2521677 1.524428 11.801624 0.43713355 9.927847 -9.254232 10.577533 -0.49100405 -5.994782 4.73446 14.34705 0.50945914 -5.607989 -6.105089 11.330947 0.3192984 -15.5259905 2.9537358 2.1437445 2.675249 20.806185 4.032559 1.3140709 -11.847644 -0.1926308 -0.17672901 9.710287 -3.3729882 -0.98397815 6.185279 6.2389135 -5.1702332 3.8493547 4.3057723 -0.18490767 3.9805176 -2.442542 -8.335233 11.451878 3.747519 -5.2241645 12.004848 6.320899 4.1718607 14.060946 5.4065046 -4.110865 3.8958282 -9.024446 -2.0193803 10.342627 -12.059197 -13.468025 -10.160712 -10.222195 0.051650092 5.230182 -2.1179814 5.2324376 0.11712018 4.786461 20.670376 5.306742 -6.3410816 -2.354656 3.3107529 -5.50869 4.204827 1.2325342 -5.1223254 1.2081921 -5.1638365 -3.0624108 8.096015 -2.912834 -0.8569054 7.4395885 6.084543 -11.408947 3.4055216 3.0754058 14.336811 12.361401 -0.8255208 -12.615225 2.5446367 8.205062 -10.584932 1.3994242 -8.943458 -4.6967382 0.5585741 -11.36272 0.7947893 -12.48957 -4.6369925 3.2038167 0.16666904 4.761098 3.0743206 3.5485272 -2.8696136 5.1616116 10.098267 16.868925 -8.567324 4.317539 8.74844 -0.93408 -4.287313 -17.531992 -4.008945 -12.564633 10.036415 5.528812 -2.795923 -1.975647 -7.892701 2.5116942 6.567293 5.7065916 4.6124735 10.586189 -3.2865062 4.4652863 -11.181536 1.7058789 10.747434 4.031767 6.976525	Hydramethylnon is a member of the class of hydrazones that is used as an insecticide for control of ants and cockroaches. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an insecticide. It is a hydrazone, a member of pyrimidines, a member of (trifluoromethyl)benzenes, an olefinic compound and a member of guanidines.
73981	0.18658248 0.16709563 0.21781701 0.20029962 -0.25729033 0.1546677 0.11488302 -0.026620477 -0.011660486 0.42344514 0.72819877 -0.36328357 0.13773204 0.39760357 0.21344288 -0.44212106 -0.035592265 -0.20254305 -0.44282424 0.25004083 -0.39534947 0.0174902 -0.35368454 0.39830315 -0.3856746 0.20884356 -0.45257258 -0.009861484 -0.10735847 -0.24145862 -0.21078894 -0.29452145 0.21750367 0.27030617 0.3453738 -0.011340506 -0.010329092 0.38041946 0.14049986 0.3853419 -0.3042497 -0.37427968 -0.43640807 0.039918527 0.018239908 0.57544637 0.5745877 -0.5157809 -0.6334062 -0.565486 0.5584809 -0.33962798 0.37632942 0.20994115 0.5735393 0.32049018 -0.033803396 0.14670879 -0.48699725 -0.10153653 0.5562787 -0.3684379 0.07111493 0.07398421 -0.0038417638 0.27182052 -0.031152375 0.3648047 -0.22099593 -0.1659956 0.034602024 -0.053806283 -0.66453385 -0.07815872 -0.06857535 -0.026525326 0.019869942 -0.28638098 0.38171527 0.13239346 0.14611089 -0.1683314 -0.3185267 0.27892184 -0.25596136 -0.38838696 0.26026428 0.4130397 0.092375614 0.5115944 -0.1446962 -0.27587366 -0.106658 -0.052749388 -0.46344215 0.45557407 0.6374903 -0.17924726 0.121599 0.0073459763 0.60739017 -0.03993234 -0.33133662 0.081030846 -0.3208707 -0.35409534 0.2250838 0.35567018 0.37167606 0.27500573 -0.51014984 0.36605728 0.26084256 -0.06736618 0.14818378 0.5322076 -0.31414965 -0.6860439 0.11280867 0.10405877 0.54585457 -0.21158743 -0.37970752 -0.16411406 -0.02738739 -0.20778038 0.26707593 0.061651915 0.038275704 0.34230655 -0.23339091 -0.18686908 -0.08148281 -0.28713772 -0.021636173 -0.068377115 0.6377686 -0.25660068 0.36927205 -0.27534866 -0.2524556 0.06778664 0.2959262 0.108936295 0.17083035 0.0703145 -0.075746916 0.32913634 0.08946722 -0.09776023 -0.1221935 -0.23445258 -0.7605249 -0.255036 0.059454143 0.27197728 0.24165197 0.18836969 -0.23792058 0.424482 0.32555163 0.17488593 -0.4291013 0.16975424 0.19392356 -0.18651918 0.2246465 0.15035784 -0.08498421 -0.13546634 0.12502168 0.111520424 0.05878386 -0.11920397 0.18922867 0.15158404 0.6869978 0.14507344 0.33400887 -0.08632089 -0.32850543 0.06614732 0.09547114 -0.49563992 -0.012930334 -0.10644908 -0.63634384 0.30641672 0.48748925 -0.15422066 0.6290274 0.751016 -0.058028534 -0.011452727 -0.22150266 0.2012141 0.52995145 -0.27653837 0.04523546 -0.007400494 -0.18829727 -0.14715102 0.5322507 0.5352233 0.11543347 -0.06739731 0.12485103 0.033157635 0.57193136 0.6037406 -0.294245 0.4086263 -0.068913534 0.22311497 0.19653888 -0.07438535 -0.13077395 0.63872856 0.42993432 0.14805102 -0.013066247 -0.64183354 0.059770416 -0.10556625 -0.1841785 -0.4464058 0.32233542 -0.52858126 0.36831865 -0.018479545 0.17900291 0.5132774 0.16390751 0.17899436 0.3767166 -0.0820269 -0.07798217 -0.007090006 0.0049671233 0.005255446 0.38893947 -0.3879124 -0.19456857 -0.05573496 -0.09914328 -0.13822486 0.24170598 0.21369644 -0.41892615 -0.11122273 -0.20508952 0.47161245 0.6753003 0.6378761 0.12282434 0.15939774 0.063062154 -0.078396335 0.19418734 -0.09118642 0.23126942 0.076841876 0.13846208 -0.15024199 0.09037064 -0.23466659 0.12244394 0.06175102 0.30293462 0.15130036 0.23130354 0.2424626 0.42001998 0.42978504 0.48940676 -0.34146386 0.5663318 0.30688345 -0.089845955 -0.19125667 0.057720304 -0.3646903 -0.78342724 0.05532892 0.6226469 -0.20820564 -0.31170318 0.06985167 -0.20145619 0.1531547 0.723724 -0.061753307 0.09269782 -0.648648 0.18048595 -0.055461023 -0.640821 0.51212597 0.70064676 -0.43358773	Magnesium dihydroxide is a magnesium hydroxide in which the magnesium atom is bound to two hydroxide groups. It has a role as an antacid and a flame retardant.
54686804	-0.040323377 1.0414959 0.37546164 -2.3116562 0.8541328 -2.497794 -2.7044966 3.3014922 -1.724642 1.5299839 3.82287 -5.371995 1.1562246 4.328641 2.0889254 -2.1677165 1.7238518 1.1472918 -6.370279 1.0963962 -2.9581578 -4.120389 0.28559616 -4.749547 0.4282655 1.3249644 -0.51548517 4.05349 -2.9459336 -2.961657 -0.4971587 -1.7756068 1.0808377 2.774579 1.1937894 2.8012984 -0.29774678 3.8429801 -0.38729447 0.7270947 -1.2822264 -1.9025239 0.44611633 -3.4170818 -1.2605546 -0.3637766 2.9131446 -0.8753873 1.1721755 4.096448 3.5921326 1.1135836 1.9703153 2.9013762 -0.51021725 -0.31616443 -1.7215295 -3.1012013 -0.65665233 -0.8233153 -2.1265435 -3.7575905 0.09498792 3.108454 1.9556249 -0.082821816 0.3916021 0.15513906 0.77732056 1.0146425 1.5022289 -1.3290404 -1.119935 1.425655 -1.7611349 -1.7755303 -2.3215458 5.757386 2.9625266 2.488168 -0.654472 -2.0099754 1.1217926 1.4077555 0.8361366 -0.0941685 1.0845637 -0.1349097 5.9575396 -2.6278293 0.009486556 -0.36531514 0.7317269 -1.0100617 0.6328412 -0.16693272 0.99949896 0.831735 -0.22918674 1.4258052 0.13484071 -1.6635616 -3.4353955 -0.6311411 -0.2354827 2.3057463 1.0749191 -1.5052509 1.6672803 1.1759337 -2.9875958 0.1567329 -2.4067585 -0.40057993 2.3831458 -1.485803 0.47794232 -0.4380458 2.524569 4.8435297 4.5272098 0.6872666 -3.1145964 -2.2431164 3.5340035 -5.569065 2.9202268 4.2374005 -0.45812142 2.1590939 3.9281666 -0.9542923 -3.7464638 0.9776252 5.9633555 2.143872 0.5854457 0.12603338 4.2274656 3.7222252 -2.6367545 -0.33465213 -1.1366855 2.791764 5.863692 -5.4053025 -1.2909199 1.9756827 -4.2384467 0.32082167 3.5512047 -1.0177088 -6.732207 1.3573276 -2.8028662 1.3739934 3.2699234 2.3054495 2.7260919 -3.4495795 -2.6222117 0.82137924 -1.7214178 -3.6903975 5.214354 -0.9729154 4.6267476 3.4394472 -1.9481974 -0.2472152 1.3043259 3.6525466 2.185871 -0.23410992 -0.18032075 -0.81404287 4.878936 1.274122 -3.6173992 -1.0379077 2.1501904 -0.27467155 -4.8050184 -0.81071293 3.094687 0.585434 -2.6326823 1.6876922 1.0613518 2.3467104 2.497111 2.600072 -0.7066845 0.5162689 -2.2971284 -0.4145305 1.3695127 0.9216102 -0.06085559 -0.54958975 -1.3070195 -3.2995846 1.0957195 2.2168343 -1.5075984 -1.5669754 -0.32968095 -1.3053036 1.5924978 1.0563817 -1.4901026 1.9486285 1.9538416 -2.039014 1.2103628 0.16619743 -1.7277482 1.3645539 0.286156 -2.264098 -0.8107037 -2.011947 -3.84088 -0.13892838 -5.9109397 0.087927654 1.6941175 -1.6087158 -1.0097891 -2.263108 1.8434393 4.01919 1.1349001 -2.245893 -1.6121628 0.009344892 2.0417318 1.2756815 -0.14459449 -1.0223464 0.52600104 -2.7524087 -1.9170265 -0.07182813 1.8837204 -0.10998565 2.6656682 -0.22461975 -2.3732312 1.2989775 2.299643 2.3781092 0.97583395 0.56665224 -1.4171586 -1.1833693 2.6959043 -2.8352137 -1.8383285 -4.3910723 1.1264194 -2.731124 -2.5988686 1.6961097 -1.7827959 0.32819653 -0.43015 -1.6287194 1.9470689 2.226616 0.48298764 -2.5836027 0.40633917 4.401942 3.8153646 0.7719102 0.80918556 1.3078085 2.178511 -1.3331349 -4.4103503 -2.6275723 -2.5070963 2.247752 4.527021 -0.43561625 1.6394564 -1.0268006 4.618717 2.3048036 1.9456863 1.3782446 3.8701906 -1.12391 1.7569735 -3.3953674 1.7233982 -1.4969854 0.7052282 2.5317779	4-hydroxy-6-pentylpyran-2-one is a pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and pentyl groups respectively. It has a role as a metabolite. It is a polyketide and a member of 2-pyranones.
572	-0.40206942 3.7467074 -0.44131726 0.0709469 0.5430774 -3.106965 1.3705095 3.151431 -2.4922137 4.0578756 3.1494308 -2.9180865 0.5444431 0.9834077 0.25320917 -1.2927821 1.6105255 0.48670927 -5.6225414 2.9605985 -3.4663858 -3.0181267 -3.555115 -3.1315372 -2.7778265 3.2261612 0.016505262 3.1257913 -0.6948446 -2.639034 -1.1413661 0.39134923 0.08599725 3.33605 4.058633 2.6140327 -0.5733531 4.450817 0.22346553 1.4413725 -1.9031309 -2.1221294 -2.048677 -1.0873132 -3.6418061 2.891148 1.8214241 -1.3016028 -1.3960866 0.38307288 2.8584316 -0.5201647 1.9610373 1.9702717 3.136677 -0.9472875 -0.12179585 -0.6369032 -1.9323504 -1.8361255 -1.0573499 -1.4429866 3.1103902 4.428216 -0.8514493 1.7038012 0.2046676 0.17252192 1.3413908 -1.0543282 0.8102411 1.926803 -4.620328 2.1858585 -0.6493288 -0.21967421 -1.3115234 1.1625398 1.9588091 1.0586442 -1.6246872 -1.5175118 -0.9456839 0.625736 -0.21839379 -0.8345015 2.9426734 2.3671005 2.9520721 -0.32746857 -0.31146783 1.7223685 0.9734312 0.10428658 -2.2523754 0.16486345 1.9643835 -1.7983279 3.050909 0.7388334 2.8677979 1.2177591 -3.17343 -1.0728173 -1.7509363 -0.56844425 0.40128112 1.0830454 1.7806103 3.7474692 -4.231719 -0.80703175 -3.016926 -0.76689506 0.61478007 -0.6588155 -0.43973827 1.2560476 0.0496269 3.01804 3.566544 1.0312895 -4.683011 -0.5393229 1.2135283 -4.581426 4.8287153 3.1471276 -0.47436598 3.0151641 4.5935974 -0.66631573 -3.8536565 2.9954207 4.133928 -0.5501024 2.7987418 -1.0766193 5.613661 0.7316641 -1.8286572 0.64791054 0.49569649 2.2437763 3.4937172 -4.442234 -0.8334466 4.733047 -3.7774773 1.0365134 2.9733405 -0.48445857 -4.8689156 0.33036885 -1.2816511 0.5164878 4.696103 2.3433843 4.323296 -1.3325715 -2.8452015 1.7540262 -4.2776246 -1.1050382 2.0221555 -1.574046 4.7982545 3.1673565 -2.178122 0.54603904 1.3246515 2.5660398 2.093139 -0.027078927 -0.4588623 -2.036886 6.1310205 1.8121624 -2.590032 -1.6340361 0.44697803 -1.0201023 -3.2270277 -0.09095183 2.9779127 0.12228635 -0.4509303 0.528075 0.9078246 -0.41158143 3.528082 4.762723 1.2206272 -0.8371238 -0.7877455 2.0739431 2.3803124 0.7303198 -0.9843025 0.18983941 -2.7719033 -2.64546 3.086938 2.0080183 1.8603616 -0.32765642 0.75859416 1.8712171 1.3293108 2.8010714 -0.08056918 2.8698244 2.542549 -1.4035038 1.7788785 -0.8950177 -2.0718582 1.8426199 3.803454 -0.90491873 -2.5142899 -0.24163137 -1.2589574 2.9276943 -3.7213778 -1.6928853 -0.81987584 0.28233254 -1.3764672 -0.40074658 0.18745115 1.6399007 -2.4578328 0.21385664 -0.07018133 0.92144406 1.5003296 -1.8933896 -0.89637387 -0.06145315 -0.37478232 0.47395307 -0.18616113 -1.0605325 1.5068228 -0.79955786 -0.7051086 -0.14639728 -1.0556577 1.5957235 2.5533767 -0.30356342 0.91738284 2.9284654 0.060013045 -0.8169751 1.5697231 -4.2555075 -0.37717232 0.6343007 0.9426276 -1.8216367 0.19163544 -1.5131469 1.8610078 0.5549788 4.0589533 -1.3107604 2.7308743 -0.33730668 -1.4431125 1.4482222 2.5658839 -2.0588503 3.4248974 2.6059508 -1.2265841 -2.8597047 0.9906254 -1.1615242 -1.527511 -2.4531715 -3.2129943 -0.7603541 2.686346 -1.1454917 2.1942387 -0.8839646 1.4074359 1.1810746 1.6959034 -2.3104792 1.3896136 -0.9267654 0.26342645 -1.8324234 -0.1366902 2.5402348 4.129727 1.2286868	Fosmidomycin is propylphosphonic acid in which one of the hydrogens at position 3 is substituted by a formyl(hydroxy)amino group. An antibiotic obtained from Streptomyces lavendulae, it specifically inhibits DXP reductoisomerase (EC 1.1.1.267), a key enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. It has a role as an antimicrobial agent, an EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor and a bacterial metabolite. It is a member of phosphonic acids and a hydroxamic acid.
47472	-3.3999987 7.187135 -3.6333845 -4.648647 4.123407 -6.9956303 -12.448831 2.8906925 -5.3987937 -0.01408051 7.5962143 -7.9938498 1.0869708 7.4436707 2.763556 -0.30058068 0.37587965 1.9404634 -13.195736 6.011541 -9.272694 -1.3882382 -1.7494508 -8.293812 -0.19374791 1.9305167 -3.2957816 9.336644 -1.6077702 -6.8073683 -3.126759 -3.7504144 6.53886 5.323528 -0.033634458 6.4651246 5.1472797 1.5636127 1.1814148 -0.88072956 -4.9330864 -2.866785 5.3629436 -4.787146 -5.845861 -4.243133 9.700429 -7.863104 -2.4287198 2.3660085 7.2898126 1.7749964 7.747277 3.9323425 0.522123 1.4873229 -4.4859195 -6.4304466 -6.751397 -0.54328597 -2.2981482 -1.5133492 1.8372552 6.3371077 -1.8141892 3.380852 -0.57205075 1.0315886 -1.5393262 3.5664613 0.47461566 6.054346 -0.0068896115 -0.38351023 -3.898414 0.7884704 -1.6758543 6.329147 7.7592397 8.415918 2.1038582 -2.307016 3.7175713 -0.5941005 -2.8726742 -1.6350727 3.0488868 0.9433434 10.557148 -2.1722612 -1.9785421 -7.797307 2.1169093 1.5655181 0.15939572 3.2722569 -4.966118 2.2058015 -8.225815 1.0255092 -0.3307991 -0.30761698 -6.7151666 -4.3087263 2.9029336 1.0802953 1.1916485 -1.9744415 0.26065943 5.5238256 -2.2022474 -8.871719 -6.2320666 -4.4819765 4.975918 -4.053014 5.6651797 3.5037985 1.063 5.574839 2.427898 -4.654134 -7.637212 -0.49033237 5.9824553 -5.5386987 6.142627 6.4375076 2.7718604 0.96624434 6.2226725 -1.3547871 -9.455325 5.986539 8.567482 4.2771206 -1.8483678 -3.5959778 5.0530424 3.1373868 1.2156576 1.8540525 2.8104422 2.1896095 10.187075 -12.232154 -3.1663635 6.2359104 -9.046179 1.7080089 10.50827 -4.9759426 -10.69018 1.1178331 -0.66298795 0.15072864 6.3299503 0.8987841 -1.1521493 -7.421657 -0.01952213 -1.2830344 -8.050605 -4.660801 3.1801913 -7.1012826 16.487528 5.384986 -3.790787 -1.4089717 -3.1939414 -2.9677045 8.920603 -2.7277498 5.196518 -7.2596292 5.1865172 -5.394429 -7.243506 -1.5347193 8.501317 0.34691945 -4.7464256 -3.2473433 8.741063 2.183376 -8.778625 3.779478 -2.996915 -0.54594374 13.86018 0.047388624 -2.2226512 -4.628796 -5.298136 -2.7054763 1.3901618 -3.7424405 -0.6093711 -3.5904667 3.9032216 -11.8208 3.6800015 2.1094372 1.3549825 1.9820162 -0.82611454 -3.4383032 8.157995 1.211639 -3.3044126 9.002094 6.0423512 3.5626998 5.533843 2.1082172 -5.108755 2.7085488 -2.5451438 -1.5042877 6.153717 -15.153829 -7.807902 -3.713459 -8.726256 1.5989205 5.5031023 -8.750406 2.5090866 -4.214234 4.426304 10.305978 3.373756 -0.77926904 -1.8990023 0.9338479 1.0863216 2.7758832 -0.36228123 4.0596137 0.6019666 -8.893474 -3.7802472 2.61008 -1.7869991 -2.8165667 7.480452 -0.287072 -8.831004 0.03592576 4.063468 6.6511426 7.1636453 -3.1653588 -5.842411 -1.8111149 5.1254015 -3.774397 -1.5068069 -7.1822715 -0.014637396 0.77408415 -5.873808 5.0414367 -6.5771604 -2.805199 -2.149934 -0.20011446 2.4717352 5.434136 1.3141541 -3.8137934 2.1465461 8.485009 15.3073635 -7.1572995 3.9196393 5.8899655 -4.3514524 -0.76803166 -7.5977454 -9.533314 -5.5196996 8.039452 4.0970306 0.5292955 4.0727444 -3.189746 2.9087265 -1.8856231 3.5644531 5.727034 4.5414577 -7.5901756 5.702547 -1.4947157 2.270784 4.030932 0.012835065 1.9902012	Butoconazole is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is a member of imidazoles, an aryl sulfide, a dichlorobenzene, a member of monochlorobenzenes, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of a butoconazole(1+).
7408258	1.1721504 3.6019711 0.018582314 -3.565538 -2.4267354 -3.7006826 -0.5170392 0.68312633 -1.992438 0.5100248 1.8350459 -2.6334546 -1.2780106 -0.6365637 -1.5170279 0.49176618 2.238116 0.3996509 -2.976287 3.6267421 -4.2328677 -2.2601159 -2.772223 -3.4972653 -2.807823 1.1777288 1.8905674 2.51701 -1.1775407 -1.7117562 1.2092122 -0.38139763 1.1465079 3.8223524 3.5763083 1.3086835 -0.99723595 1.2318445 0.74828976 2.951907 -2.178526 0.7723784 0.67833596 0.22277546 -2.214882 -0.0771579 0.15245947 1.3663548 -1.6597291 3.6479518 2.4761517 0.6327739 0.054097638 1.3019472 2.5695624 1.4744525 1.7819091 2.7641106 -1.7132941 -0.64363444 0.71295416 -1.8179904 2.8002124 3.4750946 -3.105832 1.7142478 1.8729936 2.7605996 0.700365 -0.72264576 -0.099993706 4.4704432 -2.9655914 -1.9492669 -0.6466765 -2.5804648 -2.9655 2.433779 1.7166828 2.7691984 -4.5198727 -3.6401489 -1.1191465 4.308585 4.0925975 -3.3107755 0.63567305 1.2846386 6.0280123 -1.0680549 0.67984337 -0.56801546 -2.1724617 3.7621968 -1.4851857 2.7650824 -1.1085719 -0.98140645 -2.6271114 0.12250794 1.9586104 -2.371376 -4.4018946 -2.781611 2.4625475 -1.4048115 -3.679016 -0.32064462 -1.7423368 3.8971546 -2.6271234 -1.8700329 -0.4347142 1.0962135 2.7524467 -4.1070895 -0.062354818 2.4649804 2.376767 3.444573 0.26117784 0.780258 -4.2940254 -2.0964055 3.8824093 -4.253177 7.081267 4.2977643 -0.80693746 3.0009093 3.7915294 1.759851 -6.016246 5.176228 6.0900154 0.47533327 1.3868065 -0.16548154 6.8747015 2.0201573 -1.17232 -1.8170207 2.086175 4.9541597 4.450499 -4.3254104 -2.4295695 5.2087107 -2.8927596 1.30087 -0.17777506 0.8612648 -2.7593384 0.24617444 -0.014877105 -1.110148 5.204556 1.5828958 4.275833 -2.596199 -5.6138926 -0.23189214 -4.5960574 -2.5889275 -1.0723878 -4.3791723 7.6154213 2.1555338 -2.1853821 -0.27024466 -2.1792312 1.7075732 2.4416559 -0.6746953 -0.48705575 -1.2297485 3.7414768 6.736872 -4.2451963 -2.7452857 1.8189763 -0.81718296 -3.8606899 2.7473993 3.6100178 -0.32508963 0.3935698 -0.01376161 1.2637727 2.2469006 5.6037464 3.9167125 3.243887 -2.7979882 -2.5243337 1.3051326 2.4557061 0.8023056 0.5696633 -0.32927352 -0.27931875 -1.7248408 2.2433734 4.1231284 0.25750217 0.48285604 2.1282759 2.1022422 0.115676165 4.4093065 1.9256372 0.047226302 0.15808423 -0.6647045 3.8671517 2.152244 -2.9984934 -2.982347 1.0093538 0.62180746 2.3716033 0.22976919 -2.6370022 0.6845811 -3.1890743 -1.7625496 -1.5889087 1.0006032 -3.2694745 2.3922672 -1.6186354 -0.45510566 -2.0329192 -0.56088185 1.1102114 2.1655161 1.6657283 1.6908479 -1.2040088 -0.40758276 1.3753352 -2.476808 -2.4085739 0.15701608 -0.1795111 -2.2775612 0.58025426 0.7324511 -2.2387648 1.2385244 5.0251327 2.232155 -0.013464391 2.0863845 -1.2535129 1.0705792 4.6058264 -4.600616 1.0043461 -0.7930735 -2.7348628 -2.0929608 -1.3983628 0.3996604 -2.491556 -1.3425272 1.3069203 0.58397174 4.786494 -1.1262072 -1.436923 1.1058462 0.317749 2.587234 4.573343 -1.0987505 -2.1569865 -2.162417 -2.605903 -1.7225742 -4.5037026 -1.0533429 -0.64090574 0.5552643 2.941355 -3.4896436 -1.3092246 -0.5514925 3.4022071 -0.19899172 4.2577653 -3.1141202 4.9162755 -1.4332846 -1.1741259 -4.713759 0.36633682 -2.3820348 2.9365275 2.2450953	Pro-Ser is a dipeptide formed from L-proline and L-serine residues. It has a role as a metabolite. It derives from a L-proline and a L-serine.
449171	6.343146 4.898905 -0.3661703 -5.828511 -6.033814 -3.793765 -7.216715 0.6341066 -5.4696016 6.9329786 13.878617 -6.827358 6.042466 7.9178066 4.360833 -4.926943 8.5900135 -1.1143558 -9.112513 3.3189838 -0.7993852 -6.789884 -3.696443 -6.420168 -7.065987 1.0839523 6.060976 15.683384 -2.6924844 -8.568626 -0.8932924 1.3102672 -1.3466501 4.753475 11.400455 4.192339 3.1609786 1.0237374 1.409695 1.7059319 0.014977559 1.4277189 5.0399323 -4.8678694 -0.7328214 3.4171553 0.33715487 -3.0295672 -0.6783338 -1.1366997 7.1359653 -1.1006451 -0.7409862 3.0046625 -0.05515932 3.0073173 -2.3825474 3.5326564 0.7586269 -2.2304735 4.6313705 -1.3723763 -2.2329893 7.562692 -3.1632714 2.4364574 2.3028297 3.3078947 3.7743473 -6.60917 5.4196405 0.639997 -9.795801 -2.927811 -1.9359919 -3.151048 -6.7877083 8.425525 6.3531775 5.6775885 -4.010069 -1.9359914 -1.0599351 8.839975 1.5136116 -3.0846868 -6.2357345 -5.3258724 8.628154 -3.4563217 0.57367367 -1.1054215 3.4368777 3.5156794 -1.4848318 3.0642729 0.5634915 -0.6468204 -4.7615786 0.23839562 4.377455 -8.672398 -5.0214524 -1.0728079 -0.5615458 4.5116396 -3.5473733 -3.8664584 1.2986501 3.1730642 -2.8753502 3.2405314 -7.795622 -7.279454 2.5471675 -5.041888 -2.91886 4.92074 3.861149 9.9019985 4.7058964 -0.35520488 6.1461287 -1.0266603 5.723336 -10.742765 8.211152 3.80119 -2.5423548 6.0173807 1.1169577 -0.8754004 -10.705255 3.264663 6.32174 0.3773487 0.15645024 -0.8979737 12.244526 8.948537 -1.3853587 0.6468892 -0.082171515 4.8389564 3.956373 -14.77672 -7.4074697 5.463594 -2.4271235 -3.2226188 -6.3623824 -1.7025765 -8.137734 4.221476 5.6228113 -4.79695 -1.0149394 5.392761 8.284295 -5.9799056 -5.8566003 5.4548216 -0.5300419 -4.527909 0.13297015 1.0727609 3.787777 8.953355 -4.675152 -1.2243485 -0.034162074 9.039137 -0.6838641 4.69017 -4.3472996 -0.18330434 3.8706486 5.0955467 -2.0853984 -0.17569 1.8510976 -1.2003865 -9.074583 -1.115578 1.0639706 -0.20075285 -8.89809 2.272844 -2.8060725 0.17297432 5.719111 6.2942505 5.598901 -4.041867 5.0807285 3.4770327 9.098837 -4.7536697 4.3362684 3.2475574 3.6635895 2.6588757 1.312617 4.80391 -2.205961 -0.84743893 4.914401 -4.7954197 5.025551 -0.8547944 -0.8382194 3.257418 3.4191494 -2.6825511 6.471047 -2.6049073 1.4003768 -4.968284 1.4740014 2.2325962 3.430055 3.521989 -7.425952 0.8302149 -4.179632 2.3755727 -0.11177954 1.8991933 0.87890446 4.059661 0.18163663 4.173577 0.8641829 -4.960389 1.0710038 -2.5620904 -1.6656623 -4.5097585 -4.6334605 -8.375479 -3.612964 0.55404943 -2.9612226 -1.2392781 -3.2389607 2.6673925 -1.2317266 3.1011076 -4.6500735 1.6258117 2.3148813 2.67139 0.42154822 0.59657156 -0.38258344 -0.8560962 5.6314187 -0.52835953 -0.33948028 -4.8454885 -2.6814153 -3.3921573 -6.7074957 -0.6032572 -5.666509 3.8039873 6.060909 1.187451 4.109799 -1.6419258 -1.9303931 -2.9111955 1.5810475 6.842922 -2.751108 1.1227968 -1.0164233 5.429733 0.24157113 -2.708774 -11.041989 6.5245605 -1.7777263 0.37563053 0.48798072 -0.120048866 -2.6432903 1.0202442 4.6285186 6.1417437 4.160234 1.4972737 2.820359 1.7585068 -3.4592633 -6.1674857 0.426917 1.768889 2.1902964 3.7765772	9-cis-retinoic acid is a retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry. It has a role as an antineoplastic agent, a retinoid X receptor agonist, a metabolite and a keratolytic drug. It is a conjugate acid of a 9-cis-retinoate.
45266513	-0.008397351 3.1253834 -1.8622265 -2.5894852 -3.4602382 -8.235078 -6.838238 2.757736 0.0142841935 4.2307634 8.045587 -7.4781723 0.40331566 14.722347 7.713205 -1.4721031 12.044579 1.1792676 -14.504364 4.9934897 -4.530649 -7.459379 -0.19966914 -7.2939997 -1.4049664 -1.435567 -0.087049715 12.98238 -3.7535586 -2.537033 1.3287041 -0.06457575 6.1896553 6.595653 3.5986316 3.9698493 3.2891467 1.9402604 -0.9314723 -2.4780872 -0.6168522 2.5025008 1.15834 -9.822313 4.2174635 -5.4169827 10.344836 -6.2786903 2.0074441 8.196448 7.533625 -1.7039039 6.180079 4.5563636 -0.860235 6.4252415 -6.710292 -5.3012886 -3.8189294 -1.7099109 -0.43148118 -4.8782644 -2.9240491 5.0801525 -0.7147824 -3.2512038 3.120646 3.4230237 0.03221762 5.231455 1.7954493 0.220721 -1.8210199 2.3480654 -0.33596778 -4.193603 -9.113566 13.226369 10.732499 8.308758 0.3397725 -3.4361231 1.3753855 1.8819705 2.1763916 -2.5694914 0.19561651 -4.239587 12.843199 -5.426032 -1.5525237 -7.211337 -0.7983794 0.39588082 2.1235547 3.3321803 2.3404658 3.449286 -2.3997734 0.6306453 -1.5335709 -9.81934 -7.5724287 -1.990678 6.8694444 3.4097803 -2.1381247 -4.5790243 3.880987 0.09084335 -6.237372 -2.2230158 -3.8928149 -2.4210024 8.459947 -5.2972946 0.32344258 -1.9137688 4.3664956 8.878618 4.587886 0.40959582 -4.0917096 -2.9857914 8.309272 -9.670717 7.6596756 6.363147 -5.554298 6.662204 3.3296196 0.929071 -9.952984 1.8199762 12.977246 5.7428427 -1.203981 -1.4741397 3.572651 10.517547 -6.981565 -3.7927458 -1.8981977 6.952546 10.6321 -9.665954 -2.7282045 1.5683308 -8.6671505 1.4042256 7.981831 -4.8994703 -17.091942 5.7673597 -3.45706 1.4876617 5.8434343 1.7962283 1.0035787 -9.399347 -3.7411647 1.5165678 -3.5839596 -5.230346 6.572358 -1.6662549 12.973682 7.5504174 -3.813632 -6.597469 1.0774989 4.7765684 6.6176653 -2.2575111 1.4849356 -2.534952 4.6770606 5.0657043 -4.477824 5.760415 6.23973 -2.9999392 -9.839993 -3.3558304 3.6006548 -3.3684661 -5.328679 3.9664297 -0.17924389 2.3472712 3.367538 -1.562274 2.0079677 0.65502965 -4.8788295 0.19468147 4.4741497 -5.500326 -1.4107864 0.0347109 2.8053331 -9.079802 3.274028 4.870679 -1.5595767 1.5080311 -2.3865242 -3.512704 5.653806 2.2043645 -0.24880141 6.988814 -0.47026557 -1.0903707 4.2270026 3.2618062 0.26969787 4.6568155 -0.71795607 -2.2272146 3.76942 -10.649711 -5.6197405 -2.23567 -6.771555 -3.903102 7.7081585 -2.7705178 3.5800953 -5.0670924 5.2638297 9.739888 4.8103466 -1.665076 -3.3395367 -0.07902393 -2.2944481 2.496806 0.8643282 -5.630312 0.31939998 -6.866077 -6.499293 -0.7130096 2.200108 -0.80288786 3.9743302 0.078059 -3.8608189 0.48470128 2.281007 9.191757 5.54727 1.0677949 -4.5226626 -0.888402 2.8225708 -7.3799176 1.2624135 -5.646709 -2.1880584 -3.529019 -5.7058992 4.3735085 -9.3449335 -0.81216645 -0.73745173 0.3863637 1.837637 6.863242 3.922792 -4.70549 -0.099218965 11.819261 11.640105 -3.6654892 3.0592406 6.2307816 1.1148216 -1.3756579 -14.299714 -6.4985995 -8.963003 8.10326 6.7174335 -7.634217 0.22416878 -1.5009141 11.856497 3.7200022 2.07598 1.5150791 12.372765 -3.5439706 0.5636148 -8.629916 2.9659944 -0.8210654 2.970589 6.0470257	Dihydrofuro-7-O-methylluteone is a a methoxyisoflavone that is a 7-methoxyisoflavone compound arising from enzyme-mediated epoxidation/cyclisation of 7-O-methylluteone. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from a luteone.
6223	0.7539714 4.372508 -3.1409717 -0.2805838 -2.9663954 -4.8570113 -4.5114846 0.49501714 3.1320772 4.9419 0.9190367 -4.7322545 -0.9964672 10.102806 1.2582486 -0.64266866 6.536499 0.25679862 -6.504585 5.471464 -2.1360793 -5.8266997 -5.915907 0.22271937 -2.9970665 -0.50796163 -0.81049275 4.6584325 -1.3663168 -5.0867352 0.1520013 -2.4680963 1.4348422 5.3037915 4.843936 0.63683045 -1.0976813 3.9789839 -5.2603984 0.36392558 -2.6821012 2.5464416 7.808664 0.018830277 -2.479968 -0.5878577 3.23204 -2.1591232 -1.5504109 -0.96216315 4.8096943 -3.7869601 4.3650675 0.8707236 -2.3494093 3.4056544 -1.8274691 0.67990035 -3.5415897 -3.5706966 4.948335 -3.804197 -2.7321115 7.217121 -3.2533338 -2.8858678 0.36153632 6.322853 -2.8643832 -1.2799379 -1.7072437 2.8158138 -3.5547996 -2.0734832 1.8001301 -4.6028404 -1.9722472 7.009679 5.398904 5.928958 0.64351714 -3.3215675 0.3920095 6.3621936 0.042602345 -2.6314523 4.4664345 -0.7001981 9.625877 -4.8219934 -1.0408267 -0.77982855 -1.0184834 0.9089393 -5.0275264 5.058577 -0.3946338 0.8778651 -5.138505 -0.20799401 0.653888 -5.7110476 -7.5852866 0.7832147 6.8465567 1.2536467 1.5202937 -4.43237 -3.6254373 5.238281 -2.615635 0.5300055 -0.2995809 -3.5562813 8.980837 -3.0324786 0.8700839 -0.6108292 3.248449 4.816151 2.7053328 -1.5881659 -5.6778564 0.8480321 6.6617336 -7.5939236 8.04804 3.3875976 -0.9625834 5.7540236 2.6198761 1.5301329 -7.6337495 2.9586306 11.219299 2.1592665 4.403584 0.92907864 4.3416996 6.9718323 -2.0710726 1.0814643 0.86959773 1.1853245 6.668875 -1.5950972 -5.8722625 5.8671846 -3.212886 -0.44843376 3.6232927 -2.887457 -7.4237585 1.0400362 -0.6915684 -1.2396151 5.655906 3.317048 3.6074083 -3.6186974 -3.2234771 -0.33818564 -9.271342 -0.38798726 -2.2607017 -3.7564876 11.0318575 2.6644242 -5.8767724 -4.070354 0.11756441 2.8710177 6.6381207 -0.5940286 0.87004626 -2.9437397 2.0417056 4.9219513 -2.3409903 3.9024768 0.12773375 1.0216469 -4.9068027 -3.1920404 4.4586587 -3.349899 -4.7509956 4.789764 -0.52050644 0.07945818 9.477214 1.0359001 1.0600752 -1.1482201 0.047761828 1.2280762 4.884246 -0.53590494 -0.34417784 2.935966 3.7207592 -5.0577297 2.2788029 4.197961 3.9938514 2.9161186 4.5901947 -5.2694907 3.85298 3.3360462 3.1369586 1.9933785 -0.30938363 0.27857536 1.5618112 1.9356651 -1.3538872 0.6385616 -2.753372 -3.0966692 2.7523062 -8.360286 -1.4288611 -2.1167116 -3.8903728 -5.7843714 0.20668393 -1.9627008 0.15451485 -1.6132689 2.7872484 2.5433905 3.2616537 -1.2607114 -0.5809518 0.64688444 0.3054014 0.54207754 -2.6162548 -3.7629652 -2.6414149 -6.307896 -6.3435535 1.8415216 -0.9154149 -2.4922154 1.3160971 2.0159068 -4.127172 -3.7929864 4.062526 4.3888483 -1.4074205 0.83869505 -0.6995914 2.4140072 3.5727153 -2.9958684 0.19531184 -2.567843 -3.4216404 -3.284683 -5.2195086 1.1151931 -3.994322 -4.7296653 1.1338679 0.8737683 1.0221921 1.3657074 3.1350224 -0.5858603 -2.6530125 7.483302 6.2745185 -1.0632241 1.8107219 2.584138 -3.7338686 -3.1545584 -7.043149 -2.105588 -3.96174 3.405552 2.4059105 -4.7668133 -3.9770832 2.7356603 3.1995983 2.5347292 1.7074549 -3.313211 10.921622 0.01007539 -0.91837496 -9.262766 1.6450725 -0.3789519 2.7899659 4.108158	Gliotoxin is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi. It has a role as a mycotoxin, an immunosuppressive agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor, a proteasome inhibitor and an antifungal agent. It is an organic disulfide, a pyrazinoindole, an organic heterotetracyclic compound and a dipeptide.
69248	1.354015 2.3431776 -0.83757496 -0.20154378 -1.8411493 -3.8722053 -0.67400163 -0.40089583 0.46185893 1.2467587 -0.07717413 -0.8045635 -1.1171626 0.85008335 -0.19670025 1.8005912 2.6485777 0.2738029 -2.3904557 3.3728762 -2.443643 -1.9945643 -1.331672 -2.6802216 -2.0981913 1.1863488 0.58914894 1.6297991 -0.5713049 -0.15589046 -0.30019018 0.8998431 1.7150087 3.2857208 3.4990878 0.4625604 -1.2155241 0.8013276 0.012836605 0.971895 -2.010039 1.2685108 0.6804074 1.0049813 -0.30097887 -0.032254085 0.10458997 0.7504916 -0.8551844 2.2624874 1.0174471 -1.0265911 1.1621776 0.44384295 1.7968053 1.3949553 -0.27994132 1.83355 -1.3284596 -0.26677412 1.1257913 -0.9087765 -0.13867927 3.1692853 -2.5003293 -0.8183056 -0.063568994 2.748622 -0.09863159 -1.4468329 -0.11640198 3.5549085 -2.8110838 -1.4407189 0.5024861 -2.8899438 -3.143396 1.9654521 1.686787 1.4050875 -1.4806674 -2.3994157 -0.42895842 2.8310947 1.8693098 -2.131662 0.56172574 0.044535093 2.6671596 -1.3885472 0.582868 -0.12801269 -1.5519116 2.453542 -1.6739738 1.0767114 -0.5759134 -0.85095906 -1.3342398 -1.5876707 1.8342614 -2.5539646 -3.0101664 -1.0186698 3.923861 -0.15753616 -2.7325683 -0.8256425 -1.8324128 2.8143106 -1.243145 -0.48723003 0.98607177 -0.22599545 2.8814328 -3.991485 0.507964 1.6826427 2.3221245 1.809181 0.782889 0.32248783 -3.1150942 -1.6591617 3.0535228 -2.7832701 4.801683 1.8096386 -2.169932 1.8293072 0.8136778 1.039283 -4.1394367 2.9774022 5.070372 0.5908935 2.0967486 0.2836892 3.7700727 3.0785804 -1.4540379 -0.9736825 1.09156 2.4565492 2.8865323 -1.2081213 -2.5030706 3.538384 -1.8298632 1.6271458 0.33173916 0.92950475 -2.344117 -0.7115139 0.36294186 -0.5290378 4.9961224 1.0857155 2.6871607 -2.385338 -4.4437118 -0.1750994 -2.885113 -0.005503565 -1.7980142 -2.2682097 5.7713747 2.1514943 -2.3362205 -1.1099416 -0.9789322 0.9628171 1.8541527 -0.055092677 -0.08838093 -0.22697325 1.8884628 4.346116 -0.48373607 1.4512417 -0.4788335 -0.38329524 -3.2013912 0.71021074 1.9420209 -1.6617928 0.09721668 -1.3858104 0.89594656 0.25778374 4.0074162 2.1928272 2.0444355 -1.2691 -1.1171252 2.1967716 2.5606318 0.17343208 0.31743816 0.26132715 0.8390658 -0.14447707 2.0095968 2.4168634 0.46490946 0.8505446 0.9588004 0.3410699 -0.07214083 2.2305236 1.8913144 0.6341407 -0.3715869 -0.19649479 2.996254 2.094705 -0.5518563 -2.2127392 -0.46847662 -0.65146947 1.2772713 -2.117252 -0.93193275 0.5500323 -1.8534085 -2.9253325 -1.838821 0.3533175 -0.9005498 0.80113316 -0.298211 0.12405056 0.20505914 0.7916677 0.010097329 1.3782943 1.559247 0.8410024 -1.1164463 -1.2546082 -0.3580271 -2.232052 -1.9945011 0.6738108 -0.7579556 -1.2033643 0.5663892 0.872799 -0.53151184 -1.0953306 3.040996 0.9027241 -1.7956264 1.3879613 0.3408712 2.1124513 2.6529975 -4.209008 0.100127585 0.34027028 -2.9615445 -0.6854632 -1.593627 0.3946636 -2.8834789 -1.467459 1.4087763 -0.4898016 2.7847793 0.01713349 -0.78191096 1.0031623 0.16145274 1.5572463 2.4175467 0.50070596 -0.5725465 -2.1959288 -1.6160103 -0.8835168 -1.9168665 -1.1040294 0.75228816 -0.49969205 0.4965512 -3.6150217 -1.830756 -0.21570559 2.744371 0.024404228 1.4586146 -3.5583632 3.8755674 -0.4927208 -1.219296 -3.4044015 0.7379236 -2.0677643 2.3937144 1.3603216	4-hydroxy-L-proline is the L-stereoisomer of 4-hydroxyproline. It is a 4-hydroxyproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 4-hydroxy-L-prolinate. It is an enantiomer of a 4-hydroxy-D-proline. It is a tautomer of a 4-hydroxy-L-proline zwitterion.
46906086	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.00625 -1.3591614 14.638874 5.3996806 -0.9231515 -6.023446 -12.200287 8.756712 6.3232236 -2.509598 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.705181 2.9260437 2.762328 7.391389 2.3439798 -7.5101843 3.197703 -2.203375 3.496923 10.744496 20.903564 0.062006474 -6.4652815 12.074795 2.6240878 0.23919427 -13.397594 4.866287 -2.452986 1.0451945 -3.6088533 -0.33702412 -1.2307554 8.393178 -0.94498104 25.743155 8.52845 -3.8059769 12.496153 1.0733017 18.880365 0.6982917 -5.1439695 12.360323 -4.4577813 -2.2638142 5.492503 -8.74882 1.5324728 6.6422486 -7.719478 0.08006233 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257963 5.241105 0.16478485 -8.437256 -20.86592 13.381431 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656741 3.8599687 6.7285895 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613473 -0.32490462 -0.69257677 4.315266 -2.384295 -5.392205 10.256591 3.9656644 0.72986823 -4.860983 11.875862 -1.7351129 -16.514782 -0.48805982 12.003119 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.568654 6.762232 12.364365 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859737 -23.40762 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896395 6.0373797 -4.4490833 19.030933 16.914507 -9.890274 -0.34179822 4.348267 5.0210433 25.96213 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404735 4.9971232 -11.871936 5.2699647 0.002207175 6.0942802 22.427917 11.383111 23.645147 -6.0285125 -22.11238 1.8272749 -10.332724 -0.6601865 6.812884 -3.0108464 33.591618 9.679066 -13.5739975 -0.47701573 10.014899 14.312222 9.460011 -1.96526 -4.034379 0.6877921 15.077981 15.443543 -3.7902572 -2.223236 -13.323674 2.4513218 -12.180429 0.18988456 0.8134067 -5.066168 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.775928 2.706307 1.3729846 -1.6827166 6.6733646 16.413021 6.094939 -0.8205463 -2.7360284 1.0356519 -0.16352388 9.397954 2.6766684 -3.0443766 -9.132296 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434515 5.3438044 -7.3780084 -2.6423872 -1.3240211 -0.7370986 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280181 12.574445 -1.1062231 -16.72876 -7.683119 -4.4229636 -1.5383508 -1.486274 -2.676345 10.286441 3.217907 2.3554401 -8.365422 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672327 2.1023624 -4.2602024 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913432 1.248552 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087128 0.88001144 11.631992 -10.799934 -7.4119143 -5.171429 14.965666 4.538405 5.641974 -7.677575 21.02873 -2.4258215 4.469298 -18.41702 -2.8933997 -4.8004227 9.729096 4.5285645	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It is a galactosamine oligosaccharide and an amino trisaccharide.
71464690	-0.33708158 2.3125687 0.18925893 -5.743094 -0.41847378 -7.2396035 0.22791865 2.6612742 -2.9527194 1.1871166 2.7732844 -4.7699347 0.84473705 -3.3874612 -1.4693208 -3.5859635 -0.59884375 -1.0672375 -5.1998506 4.423383 -5.8130054 -4.316165 -3.218454 -5.776291 -2.5680819 2.4166043 4.2980886 2.3455615 -2.536964 -5.382531 -0.36662617 -2.3563879 0.30874205 5.434365 2.3889341 3.5944307 -0.10416596 4.661112 -0.16341011 7.790899 -2.6863139 -0.13731578 -1.9432806 -0.036667123 -6.8977637 -0.18745193 -0.04354216 1.9161097 -2.3516803 4.015056 4.084423 2.6443734 -0.118874684 3.5866883 3.7158463 -0.49215376 3.7101305 1.5426478 -0.29843315 -2.5276358 0.15850088 -2.6596677 5.9026437 3.258608 -4.881508 2.8654768 3.4897242 2.328267 -0.27440578 0.8390386 1.1365772 4.7195044 -6.31854 -0.17063767 -2.8569515 -0.46724886 -3.5925124 -1.8924236 0.47883677 4.4788384 -5.2487845 -3.791349 -3.098177 4.8531566 4.0329514 -3.346289 -0.56996155 3.903008 2.6903195 0.93852127 -1.7472608 0.7102629 -1.632569 4.6715207 -0.529082 1.2647079 1.0473458 -1.3668911 -2.668935 1.7279377 2.9245973 1.9095671 -2.4615483 -2.5407195 -0.2724085 -3.4444346 -2.0216892 0.52496994 -1.0284115 4.2457924 -3.014327 -3.1084547 -4.7691836 1.161302 1.0726478 -2.0616388 2.3872566 3.5666714 0.6037892 4.0947165 2.5088418 -1.3614802 -3.2069526 0.011090085 1.777441 -4.717897 6.5493526 5.7690053 -0.31842437 2.144162 7.129471 0.6294451 -4.503054 4.8558774 4.5694785 -2.0439453 -2.1450758 -0.8563802 9.629205 -0.029520884 -1.3797656 -2.7083056 2.1732528 4.3240547 6.4579225 -7.697812 -1.8918471 4.2085133 -4.991383 0.13656144 1.4843998 -0.4806028 -3.1551342 2.5283937 -0.4421506 -0.28770688 5.4477963 3.345222 4.66493 -2.4221437 -6.124815 -0.5037897 -2.7191734 -4.1651564 1.6045995 -5.3993716 7.4550266 2.3534997 -3.3023007 -0.25218502 -2.359446 2.8601222 2.1762474 1.0155497 -0.5411567 -2.2679126 8.93177 7.0545483 -6.609744 -7.9580154 4.9646363 -2.1985304 -2.4258933 2.9074783 4.996462 2.218426 -2.1262426 0.50765747 2.8012383 3.8677974 6.252285 4.392194 1.4551086 -3.5841763 -2.5648167 1.1433334 3.9827962 2.540915 1.6350043 -1.3829198 -4.2142615 -2.4733386 2.6470602 4.3951464 -1.7246445 -2.1886818 3.791598 2.782446 3.1412978 3.2564754 1.7599294 0.41186184 0.03295853 -0.5846099 3.0422373 2.788971 -5.6752443 -0.14799166 2.9820662 0.581909 0.5912562 3.7505 -3.434519 2.7673256 -6.712989 0.3414524 -2.817622 3.2481568 -4.9885225 3.714886 -0.32980433 1.6995494 -6.8027325 -2.8493445 2.5368946 1.7985017 3.6049438 -0.367796 -1.1168247 0.52488774 3.828393 1.0978884 -0.75117326 -0.65808296 1.8609087 -3.2617652 -1.2366685 -1.1887349 -3.8471239 1.4955697 6.346447 3.1084466 -0.5110066 3.2414129 -3.0313056 1.0108631 4.894037 -3.2508323 2.4525132 0.0038287342 0.38256902 -4.993786 -0.78480726 -0.5973859 1.2012582 0.8644234 4.0432577 3.7194858 4.6442957 -3.3750532 -2.0983121 0.771224 3.6226733 3.0296612 4.8438125 -2.0161297 -1.1425579 0.25007516 -3.1256804 -0.9004405 -3.5010922 0.80043787 -0.9122907 1.0986253 5.152026 -1.0871398 0.32864437 1.4471766 2.5984921 -2.6856074 8.728159 -3.0217803 4.3519692 -2.8390765 -2.9134736 -6.4547505 -0.38641372 0.8986699 4.8929105 3.0758557	Ala-Cys-Gly is a tripeptide composed of L-alanine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-cysteine and a glycine.
124202389	-0.099287994 1.8944992 0.82613415 -3.902909 2.1101117 -4.79877 -0.5964061 2.2293706 -3.5414088 2.3159685 2.8845031 -5.7954054 0.75207037 -0.44935822 0.43240365 -1.5767959 -0.49178627 -0.16793276 -5.5578814 2.2024546 -4.7734833 -3.3576777 -2.073005 -8.035715 -1.8874569 5.100259 1.5829623 5.077838 -3.3124502 -4.6030445 -0.8884045 -2.2556114 0.08291001 5.517033 3.9528453 3.5936 -4.3143964 6.607211 0.28418294 6.0509057 -1.3688321 -3.678043 -0.20541593 1.51833 -5.883631 -0.31057543 0.086381115 1.4560448 -1.0019858 4.38823 3.7216542 1.188724 2.24422 3.6390166 4.49479 -2.641293 1.8600984 1.5207666 0.082963526 -1.7900286 -1.6399581 -5.7872834 2.8226879 7.0190496 -0.65811515 0.9465911 0.09927225 1.0738014 -0.8917461 -0.6371475 0.6967366 0.836924 -3.7189832 2.2199872 -1.8881373 -0.52302736 -2.4779263 0.3117767 -0.1093118 0.96516544 -5.324652 -0.79876214 -1.1317323 4.966262 1.8844898 -2.5046616 -0.59763026 2.1302662 4.471518 -0.86110634 0.12007719 3.0293145 1.858935 1.9444712 0.10080581 -0.81629074 -0.40731484 -1.3068006 0.6679038 3.5215085 1.7697216 3.481571 -1.975374 -0.5695399 -2.6686895 0.8258344 -0.77474344 1.9484259 0.7992373 5.714778 -3.634947 0.48696 -4.3875 -0.23831618 -0.8170555 -2.8745615 0.3356143 2.9554555 3.5671427 5.4105744 3.8803978 2.987865 -3.2117386 -1.1284549 2.2402444 -5.741777 6.078959 5.4590263 -1.6300385 2.0441167 5.934047 -1.3753985 -2.9694433 4.304461 2.6422048 -1.2851495 -0.046163686 0.30293983 8.267905 0.017861798 -2.769616 -0.17332923 1.4870965 4.722664 7.357087 -6.6256537 -2.4909484 5.2302322 -4.5861483 1.0085524 0.8741698 -0.2728897 -3.3020606 2.2555683 -2.0442872 0.3360977 2.8485916 4.3475547 6.842223 -1.3368982 -6.881631 1.4493144 -2.8788207 -4.4411826 3.047409 -1.2535161 4.8527565 5.6636643 -3.053115 2.2019744 -0.073975444 3.8698454 -0.14216714 1.0618187 -0.43102702 -1.7005693 8.949138 4.804699 -7.604424 -8.188054 3.0851634 -1.3214043 -2.8463445 1.483293 4.7154675 3.1610472 -2.6628168 -1.3093956 3.392378 4.911772 4.2706327 5.686954 -0.33545393 -2.5234764 -1.7801427 1.4945931 -0.08315943 2.3123734 3.4287128 -1.1531862 -3.9570916 -1.8077054 1.7691628 3.0474384 -1.1445822 -3.7417312 1.8316969 0.82190645 2.1890287 0.92654103 -1.9839959 0.5450504 1.9184167 -2.8134577 2.5888026 1.0944055 -5.6633935 -0.20070508 4.033737 -1.7909167 -1.663242 3.1491544 -3.1079285 2.6539326 -9.745409 0.8930272 -2.0408018 1.0403774 -3.4381096 4.2044415 0.26781273 1.9442399 -4.9168262 -2.197151 0.5537166 0.843279 4.399233 0.21712278 -1.2385914 0.9753132 0.8907859 -0.19153894 1.9404656 -1.5874717 1.4875826 -0.5082745 2.3861225 -2.9466894 -3.185536 2.943995 4.0630684 0.62021685 -0.7589659 2.4989676 -0.9547525 -1.2041538 4.906042 -5.277012 -2.063254 -1.0136527 1.6364945 -3.5941834 -2.4194064 -2.9309034 1.9973549 0.7626239 4.0191526 -1.2300292 6.054007 -1.6804266 -2.0462062 -1.6976757 3.0092788 4.042454 3.3107066 2.3671935 -1.2646883 -1.9019783 1.6141169 -3.6153193 -3.4881299 -1.545891 -1.3518438 0.63943577 5.2652183 1.5891836 1.0581623 0.40883917 3.3670342 1.904049 7.1567707 0.36350936 3.0214937 -1.4817036 0.12154795 -4.0138574 1.5604253 0.04053998 4.2165103 1.3177903	N-hydroxy-L-pentahomomethionine is an N-hydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxypentahomomethionine. It is a conjugate acid of a N-hydroxy-L-pentahomomethioninate.
440717	-1.0252148 1.4731184 -0.5835302 -0.43901867 -1.0014483 -5.182115 -0.16825408 1.6612303 -0.73991644 2.2736661 1.9227325 -3.131604 -0.8381521 -0.6328285 1.0344627 -2.58184 0.03402253 -0.51165384 -4.6970897 2.7953582 -3.1239548 -3.2558417 -0.8821624 -3.2173085 -0.63470894 0.24653524 1.116163 1.9603333 -3.234023 -2.6265178 -2.4124503 -0.76416004 0.051332228 4.0216618 0.703642 3.2113526 -1.0824448 3.5935385 0.031600714 2.6441326 -1.8397143 0.8932448 1.4683481 1.430398 -3.4947953 1.234468 1.6377509 -0.48212275 -2.1890032 2.7897887 1.9510221 2.025841 1.9697982 2.2252543 0.82772195 2.3236833 -1.3312948 0.6529635 -0.30539948 -1.5736119 1.272994 -1.4189713 0.666949 0.81422067 -4.1417212 1.5279627 1.5417833 0.6966218 1.1219289 1.1934122 2.5138159 1.0966204 -1.8988307 -0.18258259 -1.2745874 -2.9865558 -3.081144 1.5766178 2.1463804 3.5083072 -0.43698108 -2.9073756 -1.0524027 2.0537984 1.368538 -1.8477335 -2.3459451 2.2657652 1.726018 0.40248218 -0.0798778 -0.14876479 -1.0311686 2.8905973 -0.4269631 0.74023914 3.1682081 -2.6312065 -1.8649209 0.27199394 -1.1040337 0.083859414 -3.4812894 -0.32669964 -0.42815787 -0.76484275 -2.8385396 -0.7161595 0.32287624 1.912512 -3.52295 -0.41183594 -1.0520029 -1.2232959 0.7095826 0.12264274 1.6631896 2.7133787 -0.9739667 4.28188 1.444293 0.02976653 -2.5649018 -3.197331 0.8343397 -0.929759 4.3068995 1.3189282 -0.7854514 1.6744685 2.7658172 -0.27682188 -2.1736336 2.6356804 2.207871 -0.035030726 1.953502 -0.6945721 4.410514 1.103413 -2.2298129 -0.20675594 -0.47652745 1.2486826 5.2519207 -2.8940983 -2.7821214 2.5522707 -0.08993675 0.46219516 2.0346375 -2.340555 -0.08387336 -1.3215374 0.3744097 1.1200726 4.1121616 0.38456774 2.8681254 -0.15464266 -3.3207335 0.63427395 -2.1810224 0.080728516 0.16782023 -2.6039093 4.5836124 1.5586462 -3.390592 -0.30758595 1.5555278 1.6196202 2.7698762 0.3236549 -0.17915484 0.68762815 5.006557 4.5142508 -1.6979192 -2.4730425 1.2198527 1.2448875 -3.4315777 1.0312961 1.3467731 1.8281107 -1.5554094 0.7746703 1.1129581 0.37021023 3.408952 3.4946969 3.153062 0.33561167 -0.9232358 -0.19235247 3.8686662 1.6332954 -0.15532644 -1.1137671 -3.8096242 -3.3012538 2.2260165 3.5510907 -0.19966128 0.42146185 1.3084815 1.0338014 2.1137943 3.549605 -0.29003543 1.0066245 0.17294171 -0.16379508 3.4025652 -0.026458122 -2.0667753 -1.8893927 0.8212175 -0.7937031 -1.687319 1.7082357 -3.3606918 2.2421699 -2.8265774 -1.4301143 -0.5339438 3.358933 -0.37933058 1.3504667 0.7160969 3.363871 -2.0259035 -0.015319034 0.18200889 0.8036962 2.3028016 -0.3921811 -3.3438826 -1.3026597 0.31649697 0.14344095 -1.179356 0.29902953 -0.581172 -1.9780612 1.7882144 -0.8509937 -2.4074762 -0.8779936 2.4067342 1.738184 -0.24728966 1.0085433 -1.8451533 -0.60930157 1.8673156 -1.6098583 0.31663042 -1.0802606 0.8180054 -3.5268958 0.60690606 -0.11826101 -0.46429247 -1.3393718 1.8120615 0.7298622 1.0386922 -0.16281593 -0.73727137 0.30960932 1.0434291 3.6326718 3.4547722 0.034184635 -1.2442713 -1.9563723 0.5320293 -1.4780495 -2.767855 -0.25783375 0.6909811 0.4155761 3.5049288 -2.6466274 2.4934964 0.6913217 3.11729 0.9449219 5.228328 -2.8836129 2.760596 -1.4218068 -0.7352423 -2.0988765 0.13255976 0.021976829 4.4295726 2.0220768	3-sulfopyruvic acid is a carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position. It has a role as a mouse metabolite. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfonatopyruvate(2-).
3033895	-1.2687981 7.324178 -1.7871152 -4.5491204 3.4858775 -8.616394 -7.923442 4.9588623 -8.963808 5.034992 8.389129 -6.8010974 1.3968316 6.866813 5.4201913 -4.3041673 0.36402124 1.7180574 -11.091684 4.572598 -5.61549 -1.8646295 -0.65414333 -8.219697 -0.58417153 0.5988735 -3.242118 10.785148 -2.6244376 -9.429639 -3.5077386 -4.3202267 2.2449222 2.3917942 -0.6446742 6.582665 4.480117 6.4960666 -0.31238836 1.7921729 -5.6128197 3.5678031 2.033005 -5.1729484 -5.0662065 -2.6983728 10.09705 -5.6340723 -2.8946595 2.216045 10.970109 -0.9730393 5.75454 1.1963553 -1.2128059 -4.3444943 -4.0080037 -8.761822 -6.8123274 -0.24049331 1.4761751 -2.3115442 0.46007347 3.1706443 0.28245765 5.1815953 -2.298855 -3.4291425 -0.44416896 1.4000584 -1.8158512 3.9552124 -3.8179216 3.9492152 -2.1520739 -0.58617175 -6.7131047 6.11599 4.3068523 8.468036 3.262462 -3.3216777 2.0720634 0.020377561 -4.3368874 -3.3013883 4.9301224 -3.6231372 10.191252 0.640888 -2.1707296 -7.1026607 1.6058286 1.288456 1.2527715 1.8282757 1.2852136 -1.4584398 -7.3545785 -0.15982638 -4.209852 -2.1485324 -4.1010385 -3.2825475 0.3235615 2.619745 1.2714825 -8.743692 2.847267 5.9881573 -2.9963095 -6.203517 -9.492734 -3.2933955 8.728715 -0.7135013 6.9324636 3.8445663 -0.47196373 6.724857 2.6565323 -2.8606467 -5.793428 -0.525531 9.740282 -12.714152 6.57957 9.963803 2.497524 3.01559 9.112188 -1.4286115 -9.598741 3.6003108 4.0982156 6.1552143 -4.228212 -6.8666625 1.3278043 4.0595193 -4.101529 2.962339 0.4523049 3.9044743 14.009722 -9.806779 0.032736335 3.6047976 -7.1708746 4.175833 12.215292 -7.5429926 -15.499691 2.8758514 -2.420684 1.5239486 2.5863419 0.22783452 4.8737025 -9.376952 -1.6565962 0.17323889 -4.777883 -4.470027 8.175443 -3.891728 12.188629 7.388304 -6.0546513 -2.2021515 2.522533 -0.3315698 7.2322154 1.9555197 4.967221 -5.3449926 8.901795 -0.30475983 -9.594784 -4.0895214 11.06108 1.778957 -7.864321 -4.5534062 5.4046144 2.4303193 -12.507788 5.420583 -4.071448 1.5042481 10.878173 -1.1646283 -2.5141332 -3.636202 -6.8476863 -4.549538 5.219563 2.294336 -0.6430256 0.20078957 -1.4894254 -12.644274 0.9528531 3.4619393 3.2634683 0.77281255 1.9492202 -3.1301007 8.202176 4.584276 -4.0173173 8.992406 3.6087568 -0.6399774 5.7226815 2.168192 -4.815656 4.985945 1.5342451 -4.1359854 4.7962255 -7.8343153 -9.5449505 -5.606264 -11.699364 1.9239016 6.5372334 -2.0588365 2.6941535 -2.2889595 4.4517856 12.119969 2.1786933 -4.515732 -1.7058561 0.7419127 -2.7881413 -0.2606075 -0.8505297 -2.3187041 0.38081443 -3.7613828 -2.3755531 0.49229458 -2.9799047 -3.9903684 5.241069 0.8373704 -6.8246684 5.0599637 1.9001673 10.593864 7.64822 -1.9999725 -6.241334 0.36358544 4.0046434 -3.314556 -0.5521103 -9.921714 -1.1045678 -2.73282 -7.827167 0.8479373 -4.069368 -1.7785432 -3.6163516 -0.03312929 1.8400401 5.058184 0.5363288 -3.2881231 4.197325 9.679271 13.150568 -5.1157618 2.9507966 6.0228252 0.34505743 -1.3668385 -7.8340816 -9.8695135 -7.0747466 8.002145 3.9593072 -1.9669987 8.03718 -2.0051825 4.645227 -0.64405185 4.650696 5.7577467 7.460423 -4.6917095 5.2633414 -6.3067613 0.820135 3.3587446 2.7225487 7.635325	Tamoxifen N-oxide is a tertiary amine oxide resulting from the formal oxidation of the amino group of tamoxifen. It has a role as a metabolite and an anti-estrogen. It is an aromatic ether and a tertiary amine oxide. It derives from a tamoxifen. It derives from a hydride of a stilbene.
11001318	-2.4009502 4.7308464 -2.9187982 -3.068694 1.0290774 -6.566224 -9.134779 2.9258237 -1.5493419 0.5508416 6.4795394 -7.598389 -0.6245024 7.70931 4.100488 -0.5735952 2.8419118 0.47003114 -10.928193 5.354848 -5.1923456 -4.098677 0.7501828 -6.3524456 0.45996034 0.4023466 -2.7767901 5.8171215 -2.0249107 -4.6477003 -1.7472866 -1.5707053 5.668198 6.184822 -0.12523457 6.3824773 2.287222 2.087556 2.6014109 -1.2690527 -2.9396644 1.4074419 0.23561007 -6.1473093 0.072280884 -2.3029375 8.173758 -5.8294654 -0.55726117 5.199107 5.669986 0.09670074 4.8181324 3.9279268 0.9225615 1.9619236 -5.6671515 -4.1247644 -4.381821 0.17392248 -1.4205298 -1.6966294 -0.52136266 2.9403734 -1.3271861 0.82908773 0.7709323 2.4941475 -1.5424767 3.461172 3.599524 2.188935 -0.98133504 -1.03017 -3.5215795 -1.3539089 -4.1431365 7.10045 7.731568 7.300849 2.7347953 -4.5786476 1.6990343 -0.67194843 -0.75545657 -0.19252452 -1.087232 0.98330563 8.063226 -2.1950707 -2.4000273 -7.3501716 -0.33640543 1.2601969 2.032784 1.2369993 -1.0389488 -0.12861985 -6.444993 1.0227282 -1.1460413 -5.2969565 -5.9874525 -2.2625937 2.9357748 0.9165443 -0.2742327 -2.6302404 1.0751249 2.3146136 -2.718014 -3.524742 -3.2339146 -3.2836838 5.9042044 -3.8353071 3.039912 2.0727093 0.7038851 6.6706276 3.878694 -4.077869 -4.6905518 -3.2402623 6.805894 -3.607155 6.278432 4.5961714 -2.2300818 0.89583737 3.6969576 0.43743318 -9.06092 3.4534569 8.919578 4.8463926 -2.1216912 -3.9512413 3.756756 5.9216676 -1.8461168 -1.836849 -0.8020004 2.8130708 8.038356 -7.795752 -3.2942598 2.8326814 -6.9981966 0.6027988 7.65597 -3.4538379 -9.705066 1.0532213 -0.3809039 0.17267138 5.964054 -0.03587026 -0.5646441 -6.9097533 -0.17739809 -1.8821003 -4.10828 -2.3920734 6.7680306 -4.989422 10.934134 3.7952392 -2.7784307 -1.768237 -0.52163965 -1.4991157 7.39531 -3.0385058 3.5181212 -2.753136 4.504332 -1.3152454 -3.1090488 1.6579876 5.369537 -0.64820945 -5.6936812 -2.6534886 4.8633475 0.7452979 -7.6361604 4.0405517 -1.2982608 -0.46262154 9.96318 -1.8404719 -1.2867723 -0.53801835 -5.726641 -2.9889054 2.7338765 -2.495116 -1.8350375 -3.760047 2.1929111 -7.8559623 1.5164536 2.6113644 -0.8767027 1.4124079 -0.6273649 -2.4581947 5.667073 2.1116266 -3.9664009 8.590834 3.5928915 1.8315865 6.8859396 2.1122963 -2.2356586 2.8933063 -1.9833467 -2.5136719 3.407722 -9.708366 -7.8024635 -3.1384683 -5.525214 0.89997953 6.661027 -6.6610103 3.4764633 -4.663684 2.9335706 10.017363 3.4898207 -3.3978004 -3.089288 0.5873409 0.0241431 1.8746362 -0.3828947 1.0774369 1.2463713 -6.9861436 -4.398455 2.901092 -2.3526335 -3.285297 6.6265173 1.3300182 -5.324278 0.4632782 2.4928207 5.1275125 5.392894 -1.4467252 -5.0020747 -0.89476895 4.612709 -1.7224574 1.7758651 -8.701144 -0.80477965 -1.8936037 -5.3326187 5.955597 -8.662626 -1.0281844 -2.1057646 0.23406233 0.56012267 4.495125 2.3395774 -2.4817526 1.4624738 9.502529 11.660844 -5.175216 3.4896553 5.974532 -1.6425297 -0.36852527 -7.2734394 -6.1373444 -1.722067 6.8233476 1.9497709 -1.0768586 3.538289 -1.6224529 3.7776697 -1.5933529 0.91184276 2.003755 4.1759253 -4.377254 3.9138832 -2.2901947 1.6261034 1.9858347 0.56068444 3.4143527	Tafamidis is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a dichlorobenzene. It is a conjugate acid of a tafamidis(1-).
111804	-3.407361 3.853746 -8.090387 -2.239361 0.79500055 -11.85331 -8.935715 3.5248237 -2.8342376 6.0587354 11.473662 -14.172506 -0.22393098 12.956528 10.013476 -2.4973924 4.5042834 -2.0653043 -18.395681 6.296872 -8.370029 -4.707665 3.240765 -5.8809595 2.7703795 -2.9726954 -1.2062701 9.21568 -9.024836 -6.848205 -4.246421 0.57821196 2.9876103 9.015 -2.8172655 8.581333 -1.2508366 5.264351 0.5908883 -1.3079016 -2.2032568 2.943383 1.2097934 -3.4829957 -2.7496023 -1.7015195 13.325783 -7.836407 -2.4538548 10.453432 5.5266037 2.4073682 6.284675 6.20621 -0.90760815 3.6639864 -11.675201 -2.2227097 -6.250159 -2.5501661 3.1902132 -1.4264933 -0.88061756 -1.3516032 -7.12976 1.4524345 1.4378195 5.024684 -1.7533537 4.648941 6.295262 -2.150195 -1.7558845 0.1713509 -4.0466194 -5.3683143 -9.11528 9.575691 15.501137 14.259833 5.1218896 -7.3354416 -1.4994056 3.9468968 -2.6640108 -1.0842853 -3.0447729 0.38019198 10.135874 -3.0871024 -1.6321468 -7.071689 -5.811069 2.0611494 2.936655 4.111756 8.305604 -2.995088 -7.4385676 4.0560884 -8.391522 -5.3607607 -11.245588 0.7711191 7.5110908 -1.2215285 -1.5489405 -7.1953635 4.3193636 0.6935711 -14.104091 0.80057275 -2.4141157 -5.3919153 8.034171 -2.7734048 5.787121 1.7238749 -2.352454 12.957054 5.4961915 -2.1553414 -7.453324 -9.323169 11.485075 -4.3371334 8.29982 4.5474443 -0.7476716 5.486072 5.7171555 -0.51601005 -7.1327624 2.7962918 5.9223313 0.6624004 1.18259 -9.5413065 3.330344 9.266584 -8.458253 -3.599473 -2.2482166 1.316906 16.379372 -4.9452105 -6.950751 4.215399 -8.454713 -0.365455 12.833472 -9.609217 -10.404285 -1.1866856 -2.6266088 1.0795271 5.8606753 0.3406263 0.23923397 -5.946874 -0.2923951 -0.99955094 -8.922383 1.2142878 9.504012 -4.543379 11.400164 4.3594823 -5.1177387 -7.194028 3.6164212 1.0050814 9.533131 -1.5670663 2.2284575 0.44068813 10.765336 5.1795425 -6.0210414 0.16423738 6.7568283 4.649434 -6.6931286 -2.970995 4.602121 2.7474353 -7.9584823 5.0002 -0.45193112 0.7604611 11.494394 1.9352939 3.1513598 1.0505859 -7.9629107 -4.8556437 4.8588576 -1.3648252 -2.709077 -5.127841 -0.7748296 -17.561125 5.9895067 5.3505955 1.5725162 4.9343815 -0.41943946 -2.5203202 10.698923 7.6361947 -6.4141335 11.933798 0.8172091 5.047636 6.1190705 2.7735486 -0.4017846 4.8832617 -4.02858 -6.1236806 -2.0035388 -12.120134 -9.359522 -2.1981633 -6.8552656 -2.9817996 10.931299 -2.1872225 5.548134 -4.949259 4.8644285 16.385836 1.5986167 -1.7234867 -4.582861 1.9299937 -2.150372 1.399637 -0.79848266 -2.7188215 2.0125988 -9.110462 -4.0876174 1.8867041 -3.7819693 -2.0536501 10.242554 -2.840631 -4.431385 3.6219358 -1.178116 10.076112 7.287131 -0.48498523 -9.331806 -0.29444802 2.98573 -4.8167243 2.170147 -7.525571 2.4922028 -6.147815 -3.5072334 6.6208673 -10.0559 -1.84629 -1.8864617 3.9968553 -1.5401276 9.107951 2.968679 -4.2348337 -0.33835173 15.853272 13.809093 -7.5536356 5.5628476 6.836959 6.247324 -2.4694746 -12.5043745 -10.955604 -5.747992 10.845506 12.805162 -9.983695 9.867183 -0.75164866 10.014748 1.529383 5.0947595 -3.4599218 10.973423 -5.0516973 0.46991956 -5.703518 1.0654465 3.428217 5.675663 4.472657	4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying additional hydroxy and (2,4-dimethylphenyl)diazenyl substituents at positions 3 and 4 respectively. The disodium salt is the biological stain 'acid red 26'. It has a role as a carcinogenic agent and a cardiotoxic agent. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.
129320431	3.7272353 2.9089098 -4.0146794 -1.3701334 -3.225211 -1.3365692 -5.3425493 -0.4553789 0.34987873 4.295519 0.9494658 -3.6683235 0.75969577 11.6226635 2.263494 -0.066975236 4.2113743 -2.8584228 -4.584459 5.8032594 -5.5497365 -4.554046 -5.263899 -1.8660704 -3.6221375 1.8244295 -0.037065037 8.98435 -0.072647884 -3.2472632 1.7794082 -0.8486629 -0.97005844 4.352602 7.262112 0.69925165 0.9530682 1.835331 -3.6346474 0.99971163 -2.6984198 1.6823499 6.5517817 -1.2240576 -0.21169594 -4.0264354 3.814071 -2.876781 -0.12593554 4.6462836 5.193209 -2.9518518 2.9789112 0.3219991 2.2325182 2.4229302 0.40916187 1.5809745 -1.0903513 0.38650566 2.428334 -5.2014184 -1.4689234 5.279483 -1.731132 -0.35147634 0.16930294 4.6777916 -0.72956705 -2.0243409 -0.04806988 3.5961704 -3.3562808 -4.6308465 1.4896076 -3.1579492 -2.0856538 6.1861115 5.2460313 4.7826357 -1.3911798 -0.24845749 1.7706184 4.4973483 1.9246498 -4.2232203 2.9368567 -3.789617 10.3026 -4.652233 -0.59232616 -0.8576581 -1.1138883 1.0941415 -1.7936574 4.0575285 -1.0621107 2.8599877 -3.6508865 -0.2809935 0.80805075 -7.617412 -4.928631 0.47480193 4.2361336 -0.05039175 -2.5278285 -3.2047508 -1.9400537 0.9299177 -2.278771 0.05492887 -0.6463607 -0.64226496 4.1336985 -3.491168 1.5668894 0.74442023 4.307118 3.9005926 1.9178338 1.1825788 -1.3959157 -1.1417664 4.1828938 -7.214253 6.3820243 2.3987062 -2.0029838 4.8321676 5.4796596 2.737073 -8.128963 1.0349308 6.140598 2.245237 2.0261989 2.8604405 5.1345587 5.884366 -3.4527621 -0.42796904 -3.031314 1.9593987 1.571275 -4.667926 -2.051579 2.2076898 -4.157104 0.57309556 -2.5290155 -3.2471693 -7.173121 3.0815997 1.9193501 -3.128917 3.3065138 2.6729991 1.86703 -3.2103825 -3.2586317 0.5342258 -4.0537314 -2.7276413 -2.5836704 -1.1764628 2.4216537 1.7503603 -1.6328466 -1.7399111 -0.8917439 2.9367714 1.6793766 2.027777 -1.6575754 -2.3201404 -0.80872804 6.041077 -0.89873135 0.5568669 2.1752775 3.7804368 -2.034868 -0.72294486 2.6181371 -2.7198703 -3.0363603 1.995956 -0.09052673 3.540891 3.5346127 2.7259545 1.5732791 -2.2348115 -0.23709682 -0.48246905 1.018738 -0.8602253 1.7552136 2.5170329 2.7026806 -1.8019375 3.0459387 3.910915 0.24207452 2.0317883 2.1977847 -2.5530553 1.495818 3.6098247 1.8212259 -0.30800197 -2.0400412 0.15250525 -0.59628814 2.5456386 -0.23637122 -0.83065224 -0.6019553 -2.8237987 1.3766725 -3.8937898 -2.5174575 0.7584313 -2.1009543 -4.320093 -0.96023756 -0.05914808 -1.2252513 0.3207305 2.2346528 1.2031978 4.0720563 -3.098456 3.505095 0.7969531 1.7367678 0.9189365 0.9606378 -3.6172419 -4.5421605 -1.6477469 -1.3634189 1.3272744 -1.7946218 -0.69927806 0.5273073 1.7505 -1.9638357 -4.15773 0.25508857 3.0309563 0.98094946 1.8864508 0.60907364 2.4086616 3.6593492 -2.760231 0.91283953 0.72691065 -4.480335 2.7220917 -4.941438 -0.81516457 -5.9203606 -1.7405452 1.002176 -1.4889041 0.80709064 2.5935614 -0.4078996 -1.0739381 -2.7079144 3.5208082 2.0963488 -5.1552887 2.0233948 1.3500211 -0.2728833 -3.252147 -6.490034 -0.68338424 -1.4046203 2.7502756 2.5476685 -5.66603 -4.847882 -0.07267302 2.2966125 2.5801053 -0.736807 -0.8466226 6.911865 -1.9820304 -3.263319 -8.558937 0.8895254 -1.9114095 -2.4084527 3.8458595	(+)-(1(10)E,4E,6S,7R)-germacradien-6-ol is a sesquiterpenoid obtained formally from (-)-germacrene A by hydroxylation at position 6 and hydrogenation across the C(11)-C(12) double bond. It is a sesquiterpenoid and a secondary allylic alcohol. It derives from a hydride of a (-)-germacrene A.
14211805	4.7370863 6.608101 -1.1493092 -2.0571604 -5.8335123 -6.398508 -3.1883624 -3.226573 3.8220913 5.3147693 4.4918175 -3.6468275 -3.1489863 9.364816 0.26051074 1.3890653 14.594824 -1.917834 -10.223553 5.0915995 -2.4966471 -11.49256 -7.663786 0.71842504 -6.236971 0.28511238 -0.1546617 9.907396 1.1893463 -3.1924083 2.3794103 -0.03141141 -0.5756018 7.1582017 10.222624 -2.0613046 -1.7682823 5.506765 -3.2790124 -0.64968324 -6.9216733 4.2372203 10.779972 -3.6425521 -2.0226274 -4.524436 -0.50377667 -0.576579 -3.0830626 3.4471748 8.007727 -3.494574 4.0860457 2.0082462 2.71448 10.508932 -2.6151006 7.4902177 -1.5336868 -0.6627521 7.38844 -5.2154384 -4.213628 13.181961 -3.7035458 -2.3113918 5.443225 5.1609697 2.8870497 -2.6671324 -3.9810822 2.0139227 -7.9005227 -1.7811179 3.534911 -4.211807 -2.7017248 9.759931 4.7753787 6.474948 -4.196308 -2.5416288 -0.5248376 8.329868 3.0676315 -6.370323 3.3276763 -3.9365404 9.281515 -3.0959964 2.667331 -0.21004224 -5.6242785 2.4757361 -5.655001 3.5084896 2.243728 2.6061904 -4.6094604 -3.2845716 5.923671 -8.795745 -9.100561 0.5888523 7.8784814 5.941237 -4.955158 -6.3141127 -4.171026 7.7835817 -6.2183895 3.7208545 5.180954 -0.45980757 8.455942 -6.6475844 -0.97891295 -2.0534823 8.19683 5.625021 0.9638425 2.002796 -5.089181 -3.1325798 8.851573 -10.272803 9.140435 2.5983768 -4.0079565 7.2216973 0.40729982 1.2530243 -11.072203 4.679693 14.619968 3.658806 4.7083497 2.6176507 9.804309 7.889165 -2.6992862 -2.186009 0.87456226 3.6873748 4.072772 -5.052816 -7.234726 6.59207 -5.7079825 -1.8639027 -3.017856 0.8731046 -7.6677985 3.8350122 4.3655434 -1.2674578 7.2776833 4.111177 4.902471 -5.07634 -6.4581637 1.5021526 -3.4839702 -1.8060217 -8.061538 -1.6655538 14.437694 3.979351 -7.70614 -5.9540267 -1.0872803 5.8653116 3.390084 -1.1145637 -3.3789577 -3.8819132 1.3991829 5.596734 -0.7647816 4.8717365 -4.3957243 2.8383114 -7.699892 -0.41625506 3.6395328 -1.6220207 -6.348815 1.6881363 5.158991 0.47974673 8.149957 4.1430826 4.0557885 -3.4799905 2.5500026 1.0974838 8.823359 -0.68334734 2.3978047 3.8216283 2.0007327 0.63795567 3.329679 9.778657 2.7590759 1.3062465 5.2837253 -0.92795014 3.723468 5.7656097 2.2780194 -0.0099636465 -3.8354814 -7.365717 3.8739374 2.823944 -0.8322047 -3.2133272 1.0287977 2.5310402 3.5673347 -5.8281384 -3.0662887 1.7354332 -2.7476063 -8.156167 -3.2989259 0.7911096 0.512385 4.805206 1.0401697 1.5039582 3.8624086 -1.7216804 0.3613278 4.041317 2.6019018 0.30156124 -4.091675 -8.481904 -3.2713022 -1.7463433 -7.172076 2.1559262 -3.7317266 -4.7554045 0.053393677 3.40828 -3.4955 -6.9518666 4.302109 1.6539531 -4.9767256 4.0357714 2.0438402 8.657898 6.1334724 -4.9449544 0.82460654 0.7261795 -8.240693 -0.97438186 -3.47093 -0.89494896 -5.508664 -4.7914743 3.3765447 -1.0511216 4.815306 -2.6360765 0.4115887 -0.97750735 -2.3023462 8.026318 5.3351917 0.021665901 -1.7780454 2.9448342 -3.3608885 -3.4148111 -11.714005 -4.470668 -1.9988198 2.2307673 -0.94891655 -6.607269 -10.150869 -1.397212 8.205899 2.0427773 4.328062 -5.535702 14.462021 3.9945457 -3.5992036 -13.141718 3.5875285 -5.6319313 2.6832583 7.8440256	2beta-methyl-gibberellin A4 is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).
129626633	2.2480352 7.6101255 2.1344318 -0.16030423 0.350019 -11.458893 1.565494 5.8697004 2.9574316 5.6605906 6.3108683 -6.203091 -2.6032124 2.8275647 3.3183446 -6.3467283 1.3344945 -2.2683213 -12.397803 7.7481585 -7.0059047 -7.738928 -9.581205 -3.6043818 -5.3577566 3.6074371 -0.9209381 2.817956 -0.41800857 -8.70858 -1.9709823 -2.9943209 3.2478576 6.395036 7.6459093 1.4555368 1.1095592 7.1028986 2.206417 1.1225781 -7.421684 3.7781422 -3.3381567 -2.3559754 -3.2225633 3.7856534 4.3061943 -1.0933516 -5.943953 2.800762 10.276279 -3.8751357 5.571105 4.3777843 9.924392 -1.2630252 -4.0034394 -1.7982432 -4.875409 -0.96660674 5.2814307 -3.5824869 1.3929182 3.057672 -3.0521915 3.8917549 1.2003921 0.3788824 0.39096767 -2.824648 0.6726837 3.1610377 -10.2294035 0.7890375 -1.9743744 -2.651461 -11.053566 1.848098 2.2323897 3.7456012 -0.47204608 -7.012609 -3.4795294 0.97682536 -0.4706526 -0.8571119 6.28431 3.6089368 3.8014836 0.77236557 -1.7300647 -0.3209811 0.6867242 1.8015792 -3.8735414 0.18517351 9.860874 -2.5280278 -0.31405506 -2.5887127 4.9042206 1.1097288 -6.9625096 -0.08555602 0.63613224 -1.0183636 2.7870846 -2.4769673 2.1586897 7.002044 -3.4696376 1.1921955 -2.4199176 -0.62389743 7.9663033 0.6027541 1.7040051 -0.5870352 4.680146 5.637243 8.566682 -3.6372871 -9.751655 -1.5745409 4.765856 -11.10147 11.728683 6.198659 -0.90142107 7.8270464 4.8783092 0.9769757 -9.957022 8.540107 12.301792 2.8579948 5.489336 -4.4732804 9.552645 7.415871 -2.7435856 1.554322 3.7358131 3.0885282 12.682642 -5.493034 -3.0888197 9.8992405 -5.6284986 2.6643414 7.4438443 0.58440614 -11.54713 -1.5094483 -0.42285174 2.3070135 10.44552 3.8192203 9.475398 -4.6153946 -6.409549 0.6068403 -6.7493153 -0.48443022 6.232042 -6.4440584 15.146472 5.1944013 -9.875426 -0.12546398 5.5112514 3.451233 6.531508 -1.0692682 0.053884722 -0.45041728 9.876648 4.7857556 2.0247657 -0.5342389 -2.2278228 1.2717872 -6.0540876 -3.2219543 1.521279 -3.0331986 -3.3902888 -0.38287008 0.8620439 -2.4931405 8.597139 4.8419228 1.1595597 2.9364505 -4.1358957 1.7193387 5.725331 1.0620904 -1.2648113 -0.4497705 -4.297652 -6.412239 5.0726523 9.895223 3.2487159 0.6345552 1.5285959 0.027729914 3.8926396 7.2686696 -0.9164596 3.1070704 0.6022651 -0.4580366 2.368103 3.1235383 -2.647673 4.1016803 6.80812 -1.7935655 -0.029417664 -4.333764 -4.5858736 2.9670804 -5.7796926 -5.602726 -2.3492918 -1.4074652 3.026417 -0.83872783 1.8402746 6.54529 -0.883788 0.17561984 -0.8130187 0.49268344 4.242737 -2.834647 -4.629827 -2.1969035 1.9535147 -3.6255026 -3.6495283 -1.9448919 2.7220247 -2.033759 4.0097284 -0.45378697 -2.521351 -0.7840938 3.8508778 4.430717 3.1031115 3.9486167 1.7397625 5.5905514 0.3210132 -7.482445 -2.5019624 -2.795846 -2.0610795 -3.8123474 -0.8199475 -0.96913224 0.7449527 -2.3491135 1.9491615 2.1276214 4.8806195 -1.5659671 0.93574166 3.0458033 7.4780087 1.492407 9.133406 3.6245477 2.223063 -2.2121506 1.62097 3.5784943 2.7163513 -5.7679234 -4.3643494 -0.16598046 6.424463 -6.383426 0.828804 -2.1531858 2.6544714 0.9614881 5.8624372 -1.7235639 7.162904 -3.4639995 4.6199827 -6.203888 -2.6386027 1.6163164 7.284269 4.9607234	Pyridinium-3,5-bisthiocarboxylate mononucleotide(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and an organic sulfur anion. It is a conjugate base of a pyridinium-3,5-bisthiocarboxylic acid mononucleotide.
152657	-2.201397 2.4436636 -1.2124555 -1.2766639 0.77656394 -3.598805 -3.6664925 1.8113284 -2.2515292 1.0123965 2.2089815 -3.5539126 2.236184 3.2831807 0.7886403 -0.99404895 -0.33194965 1.4400926 -6.268211 2.4286733 -3.3458135 -0.7975621 -1.931069 -1.707534 -1.7833124 1.0534824 -0.5799832 2.737199 -2.1841707 -1.9396064 -0.05140038 -0.9938952 1.3262273 0.79562974 1.9965074 1.6112585 1.3464239 0.9117565 0.6731205 1.3737898 -0.7350605 -2.020812 -0.7882022 -0.33574784 -3.0992827 0.038466185 1.81982 -0.5087848 -1.2793541 0.99289376 2.0673418 0.5343893 1.7231513 0.8451822 0.055043124 -0.90384495 -0.47698227 -1.5797118 -2.505345 -1.5243284 -1.9961461 -1.5446007 2.3252363 2.3240924 -2.299611 1.7935071 0.31734318 1.09923 0.31008944 -1.1001211 0.15980871 2.9272957 -1.7852751 -1.3860139 -1.5945882 1.6924076 -2.2689946 0.3813902 1.4086376 4.6773047 -0.57033026 0.16364643 1.6068575 2.3739195 -0.40189305 -0.3700613 3.12592 0.10794465 2.0745437 -0.32248384 -2.2318792 -0.38627428 -0.9091027 -0.29107657 -0.96701705 0.81182384 -0.9488325 1.085722 -3.0014882 -0.863258 0.27967808 0.788707 -1.6327482 -2.3786333 0.869632 -1.8070159 1.4330319 -0.58345133 0.12936923 0.48982412 -1.1838039 -3.5249019 -2.1347177 -0.43309137 2.0042284 -1.3167763 2.7464583 2.0335653 2.9446464 2.8105488 1.5670074 -0.3859128 -3.5534458 0.34950793 2.2483912 -3.1196606 3.8388312 3.1744058 1.6987859 -0.25770122 4.533117 0.3040836 -2.50823 0.8848758 3.6529596 0.19558086 -0.13714996 -3.050341 4.4403996 2.5658894 0.4490322 -0.48040164 1.9324903 3.773027 4.0078063 -4.727685 0.32880434 1.6260386 -4.448416 0.08831106 2.5415778 0.69146806 -5.8820515 -0.83002186 -0.0025051385 -0.23606439 2.802695 0.5714809 1.6251229 -2.4334862 -0.5972269 2.8029816 -1.7466884 -2.6555145 2.1891294 -4.432342 3.003782 0.8313955 0.29324389 -1.0676019 -2.9053032 0.6451364 2.3188262 -1.5333892 0.48185402 -1.7699841 3.093486 0.55940557 -1.5017298 -3.5783067 2.6069736 -1.2473009 -1.5781299 -1.5437351 5.1764865 -0.9804934 -2.3988392 0.8400407 1.0456111 0.7181551 7.0634 2.9355342 0.2557539 -2.1499538 -2.2349336 0.68021065 0.122250125 -0.7543439 0.25215265 -2.4087603 1.0357356 -3.9346228 2.1886647 -0.17262807 0.09340942 2.3983955 0.8785542 0.8985099 4.2825036 2.5899181 1.2673551 3.0012772 1.7127912 1.5755996 1.767642 0.51773995 -0.5529098 2.14071 0.07776331 -0.93616956 0.012286559 -2.926116 -2.669173 -0.35878655 -3.9275477 0.34640124 -0.16692615 -2.6969612 -0.91273415 -0.1521355 -2.4325151 2.6920257 -0.15449694 -1.4984028 1.8643128 0.7727001 0.86700165 -0.25370497 1.2932106 0.3170004 0.39105722 -1.9618239 -1.2039748 -0.90984297 1.7149138 -0.8884744 0.23529719 0.6979195 -1.5235115 1.8012097 1.9734858 1.8752018 0.7898177 1.689215 -2.2189887 0.9183028 2.7554984 -4.481218 0.50121844 -0.05261653 -0.75090283 -1.3240402 -1.2525235 0.26452872 -1.274827 0.09171088 1.6437541 0.9008043 2.2201033 0.96009403 -1.1959765 0.14840612 -0.024098553 2.6044977 4.0498853 -2.393573 2.912418 1.2912799 -1.0421377 -1.6971569 -1.6556411 -2.2861555 -2.9849534 2.7508564 3.8532 -2.6804557 0.31117225 0.12948304 1.4127145 -1.1422851 3.4070673 0.54350084 1.1378326 -1.9452434 -1.0248276 -0.44650006 -0.29452762 0.6386366 1.0111556 0.24646705	L-histidinal is an amino aldehyde obtained by partial reduction of the carboxy group of L-histidine It is an amino aldehyde and a member of imidazoles. It is a conjugate base of a L-histidinal(1+).
46907870	4.553457 9.342487 3.1749816 -10.143721 5.650643 -10.906706 -3.3698757 9.739346 -5.7712326 5.232419 10.949524 -12.300839 2.2793922 -1.0668708 -1.9801757 -8.617019 -1.8501391 7.8837333 -18.886911 1.6001084 -8.753138 -8.811412 -1.4463328 -17.231676 -7.587953 11.196697 -0.42800212 15.263492 -10.045086 -12.29104 -0.5248536 -8.863018 -2.1792803 9.590385 11.724825 10.241012 -6.508778 24.671965 -1.7155957 11.225856 -6.996668 -9.78291 -3.2787278 -6.737474 -18.950089 1.0885179 0.019872889 3.6354806 -1.6127269 7.125344 14.463236 3.1361263 10.701799 6.990285 11.503574 -11.409864 2.2447376 -2.953283 -2.691459 -6.820174 -1.3180192 -16.990355 4.439713 18.553167 5.6260076 2.965266 1.7302597 -3.093299 9.239955 -3.482064 -0.06441575 1.9560828 -10.042142 10.138521 -2.7714999 1.2657068 -8.538279 8.759676 2.684836 6.444589 -9.742619 -4.392711 -1.410294 8.917948 2.8114278 -0.9352569 7.7252088 8.733095 19.468046 -8.06916 0.50481546 9.015647 10.133101 -1.1501117 -2.4722292 0.5090161 8.322506 -2.0926588 9.323251 10.177 9.65626 6.976685 -7.0617695 -2.2537057 -17.667322 5.272012 2.1680932 -3.9496481 6.597435 17.69334 -9.407559 5.0877223 -15.469193 -1.9101335 5.7530575 5.1209784 -2.4723544 5.1712656 8.427267 12.641993 19.005161 3.3294818 -13.821658 -1.0260315 6.3545275 -28.698364 16.923454 20.598375 2.8566248 13.266288 17.271719 -10.249244 -8.647493 8.117229 13.085094 -0.15045443 7.82895 5.0709615 24.921818 2.0684886 -10.452483 2.1048915 -0.45007604 7.962819 21.490108 -24.879654 -5.1140833 20.137703 -14.3146305 2.9267242 7.935707 0.92619276 -16.040379 2.7522607 -8.319792 8.366011 10.81275 19.305872 26.403934 -2.7499018 -17.635069 6.1686773 -11.635835 -12.41037 13.050033 -2.5445845 12.26633 16.2694 -10.166858 12.543803 11.620622 16.724163 -0.0029744208 2.853804 -3.74578 -2.225912 27.546215 9.125261 -16.601774 -19.955772 3.4536843 2.0912483 -10.064626 -1.8271304 11.793068 7.2900767 -6.525971 3.6577144 6.298332 12.548358 9.024812 23.361141 -2.0164418 -2.700015 -2.1347766 0.14545088 3.3424933 11.626019 5.5143337 2.148438 -15.0866 -2.8108482 5.902438 7.4789248 5.192259 -7.923194 2.2266235 0.9479036 2.9301736 5.405737 -7.271801 -2.2299213 5.261016 -13.049901 -1.2228752 0.7044357 -10.491807 -0.1273629 18.85526 -3.64729 -5.4851785 9.85589 -10.505034 7.446097 -27.583683 -0.05795428 -8.557138 2.3101692 -7.9961753 9.398301 4.3329263 6.6667037 -9.90776 -10.661876 3.8564923 2.2217207 20.400627 -0.71869814 -9.528185 0.5647906 -0.16448487 -2.006466 5.0229077 -6.048008 7.102031 1.8407838 3.014833 -2.174275 -4.362304 9.840183 8.48978 1.8958056 -0.70595735 0.7523415 1.8811464 -2.5593998 9.385232 -12.666453 -9.258676 -7.765292 5.361573 -10.597442 0.308151 -8.858461 13.258635 -0.7913343 0.850189 -9.745198 11.23486 -7.103559 -9.137705 -2.5227208 8.224126 4.1687493 6.7137566 18.856482 -6.4549212 -11.031418 8.868696 -6.194662 -5.1741962 -3.6197453 -6.3154674 -3.5043895 13.362694 4.425202 5.2707295 -4.354073 9.183324 4.910321 16.884123 4.5332675 11.249245 -3.6147366 8.698686 -13.547926 2.9024668 2.979356 9.0999 10.676674	1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and azelaoyl groups at positions 1 and 2 respectively. It derives from a nonanedioic acid. It is a conjugate acid of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-).
126456451	-7.630116 58.59522 17.23656 -10.061997 -7.41174 -108.74478 1.5812504 -0.46679893 55.74056 19.539307 1.400506 -25.462112 -53.35542 34.71862 18.94088 -6.3257165 29.18626 -34.198246 -134.27536 65.796486 -37.05438 -81.452324 -61.552242 -30.862053 -50.320717 20.042448 12.353492 40.809757 5.9066925 -32.598022 17.724222 -19.198507 10.111133 51.86177 94.70573 2.483185 -26.424786 59.776676 0.15173888 0.0033953786 -63.681225 24.324528 -6.551907 -3.061345 -23.218496 -5.0908256 -8.024609 37.991013 -17.502573 107.52817 42.070953 -16.51686 46.778778 8.362611 70.415825 8.779449 -13.522178 56.698517 -22.081257 -15.818359 21.989775 -45.814716 11.683628 51.84315 -33.521618 -6.870538 34.312206 21.46964 1.2777687 -32.673607 0.6112033 31.334099 -54.405197 20.579674 0.6816881 -27.93551 -83.48118 67.40365 1.3698401 25.094574 -55.82044 -40.71787 -20.110662 20.245087 33.019524 -22.235842 47.785854 19.835442 56.367096 -19.40261 -4.381874 -12.237356 -8.18463 14.728359 -12.670558 -12.179982 40.438847 7.8826103 -0.9059818 -16.880005 57.65947 -6.9924173 -70.74985 -10.675772 48.832275 18.97546 -9.803799 11.634326 4.853661 29.286713 -37.251858 22.553719 14.679338 -9.24299 86.11758 -47.463154 -30.878683 28.652409 58.059063 39.451458 43.083157 22.215212 -73.6647 -19.591564 33.31423 -103.44206 84.04485 55.93357 -67.62297 41.15347 3.6469612 19.876438 -70.47914 82.80969 121.802284 17.559801 25.365051 -12.428216 90.1558 67.446266 -40.787704 -4.988164 18.099365 28.068407 113.87556 -54.80012 -39.833622 89.14903 -62.478783 10.987566 42.07776 28.201918 -51.254486 18.50895 1.575411 39.282967 105.38741 61.481606 97.22503 -27.771992 -93.376976 -0.90367466 -46.659657 -4.5936685 27.245163 -16.4781 151.82138 32.933384 -55.296574 1.4446026 40.944176 55.98637 44.266636 -19.996761 -19.98178 7.717022 80.84254 71.64889 -24.72424 -13.7196665 -56.180817 2.2987332 -61.289852 5.0477552 16.221085 -10.435327 20.513197 -36.032837 28.12325 0.12943573 39.27422 37.63354 15.78263 30.796331 5.820234 40.114937 23.197796 10.197186 13.169502 7.5406084 0.14418793 -1.4072714 35.782253 73.920715 36.469234 -6.019184 -8.32523 -2.436298 -0.7257981 43.100033 18.932892 -13.527048 -41.767242 -20.94531 -20.312363 43.420444 -12.28992 0.9932279 33.545086 -26.375896 -8.764706 -8.97877 -4.272557 59.137066 -39.30727 -53.266018 -52.037865 24.00758 15.282693 29.254091 5.339629 21.04484 12.341765 5.114696 -1.1728203 2.6432033 61.401787 3.1071615 -75.00654 -41.45047 -14.131277 -10.12539 -6.6856637 -8.920354 54.470596 4.28679 0.80427396 -34.75037 -15.2592745 -10.663379 28.05088 17.86258 -30.83821 35.83099 34.12482 40.925907 5.7175837 -82.92447 -27.743944 24.86112 -37.785442 -32.664944 18.02524 -5.4523835 18.364956 -25.01118 40.301044 21.872366 51.174362 -18.029762 5.414103 8.041273 -4.2634225 -0.0028820932 87.070244 81.86055 -9.724211 -41.021053 30.579515 32.410767 5.0978007 -17.038101 10.608402 4.4897943 56.062157 -47.145462 -39.376663 -16.728067 62.783573 13.682682 29.045147 -42.79778 101.37021 -19.042814 16.817896 -86.79906 -17.231886 -27.692944 47.02439 26.541351	Beta-D-Glc-(1->4)-alpha-D-GlcNAc-(1->4)-alpha-D-GalN6Ac(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 103 lipopolysaccharide (LPS) core region.
5461003	3.6015894 5.250025 1.9363227 -5.4663706 -1.3485985 -3.9436345 -4.6039 2.2977247 -7.653517 5.928187 9.33622 -5.231482 3.6214013 -0.20649108 0.073964834 -4.028777 3.0184598 5.036549 -8.32153 0.7812689 -1.9900701 -1.8328053 0.23358424 -8.888172 -3.4192414 5.2668133 1.7427692 9.25924 -4.227441 -5.6416817 -0.7848679 -5.714246 -2.3561788 4.3351593 9.912344 5.7378497 -0.9133894 9.164502 -0.6181071 6.3795447 0.8122542 -8.580516 -0.8552853 -1.4286542 -7.490547 2.837111 -0.5911454 1.4331685 -2.3678865 3.3007872 7.225033 4.3641505 6.711701 5.910721 2.485244 -5.1592083 -0.099262476 -0.63329726 0.26254478 -3.2728782 0.35908222 -8.130203 -0.988553 10.237627 3.5718522 1.0168446 1.2241637 -1.191497 4.4657445 -7.3393884 3.188808 -1.6545066 -4.2423534 1.355264 -1.9969275 2.2815394 -1.9839453 6.1037593 3.0449576 1.4608968 -3.7504117 -0.5922494 1.6793851 8.248992 1.604332 -0.44348785 -0.9046648 1.1286083 8.134245 -6.517806 1.6468585 4.3173146 6.338862 -2.1891024 -1.9424272 -0.71681714 0.08904329 0.6205614 2.5875216 3.798146 3.7372012 1.4822918 -4.6223717 -1.172926 -7.698888 5.1681223 0.2210062 0.041488707 4.2179904 6.400076 -4.176768 2.246501 -9.339835 -3.5024548 -0.63737756 1.5425357 -4.4779644 5.109305 5.745971 7.7915535 12.242303 0.3996067 1.5962722 0.10388203 6.19881 -15.0579815 6.8479247 10.8265 -2.7273111 8.057613 9.107007 -7.1526117 -3.7795796 2.1653101 6.3551607 -3.0410216 3.5490499 0.16836728 10.711019 2.804525 -3.2309709 0.5701184 1.9470953 4.424694 7.6670175 -12.981013 -3.2238305 8.397557 -6.4595275 -0.24215147 -0.68986225 -1.1560924 -8.544237 1.5355885 -2.4177673 1.5556109 1.445223 7.190364 11.991376 -2.1383343 -10.08153 4.8550763 -1.8384857 -5.293403 7.7909317 -0.16640162 1.8306816 8.750233 -3.769342 5.729141 1.2369838 6.2201195 -0.69561994 3.0269003 -0.40897858 1.3465517 9.867282 2.8099453 -6.270337 -6.3967333 1.4137607 2.3776176 -3.5248218 0.63657606 6.364748 2.1061008 -3.4447536 -0.49678528 3.7218716 6.776684 1.8761873 10.360382 -0.3600925 -1.1028523 0.6018225 4.1194887 4.473471 4.4638906 4.823637 1.7387916 -2.3764353 1.0715495 2.455227 1.272346 2.1019957 -5.026961 0.95312095 -2.6361775 2.1296508 -1.0071558 -4.30782 1.6194547 5.638009 -8.409096 3.5589066 -3.851281 -1.2370846 -5.9416456 5.541995 -3.213868 -3.2128837 7.8004737 -5.544325 3.8611667 -14.622066 3.6853194 -5.4568496 -1.4226916 -4.9013166 4.283984 3.1149037 1.3469976 -2.0624847 -4.5677214 2.4932127 0.41843787 9.443964 -2.5997396 -5.509663 -3.4086251 -1.3234377 -1.3569336 1.596177 -2.0040014 0.727433 3.4271357 -0.48210147 0.72285163 -3.8393397 9.688357 7.553205 0.59975326 -1.3948761 1.9681412 3.176875 -4.094848 8.272882 -3.4483287 -7.0242887 -5.402519 4.0828915 -4.478103 -2.7032943 -3.5284667 2.5392833 2.10067 4.053431 -4.333647 7.544172 -2.3527427 -4.786949 -1.9576023 1.6844673 3.2277634 -1.5779358 10.17721 -0.35944563 0.57234734 5.7546644 -4.451024 -6.179225 4.008222 -3.4846504 -0.17778853 6.8361845 6.209009 1.7122252 -4.0630674 5.6930404 6.1786857 6.205907 2.3459427 4.526727 -0.9157125 3.4721127 -2.3454792 2.811246 1.0196158 1.8566158 2.284424	Gamma-linolenate is a linolenate that is the conjugate base of gamma-linolenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of a gamma-linolenic acid.
91849027	-4.169098 6.0573235 -1.2433681 0.9257139 0.77141917 -21.654581 1.3876143 2.0919108 9.942181 4.236934 3.1455498 -7.377484 -7.797436 7.1176753 8.319854 -4.568727 3.0004096 -6.75431 -22.610518 11.436867 -9.444146 -14.515891 -6.9388733 -6.113679 -5.7427006 0.32999215 2.3431063 6.566391 -3.677652 -4.4704647 -0.43273675 -1.0704314 3.1773617 12.034492 11.089457 4.749563 -4.652026 9.414595 0.63805467 -1.0853819 -8.451278 4.200859 1.0354631 2.080188 -4.9604597 -0.6623512 3.937703 1.1084218 -3.5914488 18.972872 6.601378 1.8814625 11.0963745 5.357067 9.656948 5.0147 -8.393522 8.14557 -3.36762 -3.5508683 6.7025976 -7.462456 -0.3121025 4.1366773 -9.616027 1.1018941 5.7436113 6.079225 0.42315078 -3.658687 4.6483097 0.08060163 -6.862626 2.088004 -1.1283184 -8.847963 -16.127691 13.082524 5.6848407 7.6426525 -3.884701 -8.30169 -4.090294 3.9678853 3.7694693 -3.9576712 0.51990426 3.6085155 9.227273 -2.595775 -0.058501396 -2.1280375 -3.6426194 4.797498 -1.5012028 -2.4977472 12.364293 -1.9456224 -2.2805853 -0.442191 2.5130148 -1.1500189 -15.385706 1.1276636 9.371137 2.1309748 -4.017062 -0.14329924 2.3470242 1.7921834 -13.074414 4.8723044 3.8843102 -3.493978 11.411443 -5.9050674 -1.7508217 4.8613195 6.606143 12.833052 10.634934 1.975172 -11.9118805 -9.836263 8.836853 -13.214682 16.50597 4.8636966 -10.183179 7.8949246 2.0544174 3.23308 -9.42588 13.496453 17.721811 3.5684147 7.836601 -5.630251 12.855477 12.695408 -7.900203 -1.5220873 1.6684806 2.6600556 21.728708 -6.287297 -9.186805 12.986016 -8.495827 -0.06064893 10.525322 -2.321168 -5.2770247 0.58936536 0.019420162 5.2339673 16.939756 4.4051313 13.392117 -3.2592702 -13.169734 0.9488303 -9.008943 3.066542 5.475096 -4.340537 23.878977 5.3601966 -11.950746 -4.2400403 9.08325 9.421579 10.11328 -1.8533771 -2.9038074 2.8436751 14.0524 13.216485 -2.3250086 -0.3592326 -7.4495044 4.9356728 -11.417622 -0.08847912 2.4571903 0.67619056 1.829422 -4.668782 5.2619553 -0.3537977 7.0891604 6.901573 6.7475553 8.014394 -1.1658269 1.9483494 7.254569 0.7456151 0.410346 -0.28757963 -3.9747488 -8.76649 8.232895 14.098218 4.14027 2.3347778 -0.71628714 0.38093218 2.8762107 9.524261 -1.1746806 -0.51586866 -6.0546975 -2.8506927 -0.095008135 5.716279 -1.7298294 -2.7244263 2.302732 -6.6223154 -5.0274353 -2.1793761 -6.134568 9.517714 -3.4332452 -11.159527 -6.459998 5.9756 4.8164873 3.6007414 1.8440148 7.92544 2.5459137 3.1206217 -2.791384 0.34274346 9.2996025 0.18336613 -13.41618 -6.3294334 -3.0696676 -3.9169211 -3.931368 0.603403 4.5132513 0.6622253 6.0503597 -7.888402 -4.2848864 -3.7422795 3.4691415 5.8114142 -4.041993 6.4145737 0.36709383 5.3992233 2.3944902 -13.081938 -3.3775969 2.7605274 -3.7958019 -6.8267994 3.2393641 0.33041993 -1.1815208 -6.723192 6.3839297 5.582927 5.9219866 2.1930456 2.6697068 -1.1047287 0.43366975 7.891981 14.500612 8.951415 -0.30848014 -5.2340193 8.5510845 3.012109 -5.0633526 -3.3352876 1.3980424 6.0201817 14.402058 -11.883506 -0.79935366 -3.6103363 14.026636 4.6622787 8.713678 -10.333785 16.832249 -2.6634417 1.138497 -13.566182 -0.93737805 -4.8674707 10.849637 4.878754	Delta(4)-beta-D-GlcpA-(1->4)-D-GlcpNS6S is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and an enol.
91825660	8.163548 16.846832 0.1518799 -4.0891266 5.07859 -13.4026 -12.036877 9.537959 -2.6428347 7.749552 16.437794 -13.020466 -2.2755234 -3.62946 -4.1762395 -2.4035568 -8.6637945 1.3821037 -15.798887 5.7988467 -13.844018 -10.743396 -9.32115 -11.453348 -10.420896 5.964461 -6.5065937 5.134121 -4.2836847 -9.43616 -4.7752223 -8.043291 4.765214 8.25572 8.871907 6.463057 -9.217461 15.56391 2.369295 8.518893 -8.879595 -15.545896 -3.157902 3.6121595 -9.305693 7.19878 4.1096945 -0.7793479 -12.195325 1.046622 10.86268 -3.9156764 6.6412983 10.328497 6.744088 -5.6792946 7.734009 -1.5549548 -8.451293 -4.4132595 2.757085 -2.845334 8.344663 5.7380195 4.0578275 6.223698 7.704226 8.240766 -1.2083484 -0.805735 1.7134027 -4.602323 -4.5961466 3.7854593 -4.832018 -7.6810155 0.52244866 6.605222 15.639128 1.4401563 -10.95039 -13.093642 -8.141033 9.601906 4.847544 -9.918366 1.6075102 8.000727 13.783947 3.1042967 -0.05832068 5.311191 -2.165825 1.0542892 -10.8076105 2.5014944 9.227318 -10.859844 2.3953197 9.691162 7.104363 9.360764 -5.423238 -2.30231 -8.713469 -0.71785843 6.7088356 -2.858599 10.130954 6.8381176 -15.881915 2.851128 -3.0750973 0.8387875 6.095127 -2.687016 -11.419112 -3.5992236 5.8620343 9.8384905 13.67625 -0.32194358 -18.310387 -9.519375 4.792722 -9.644508 12.648349 12.586389 0.059718665 6.113104 2.275364 -16.639402 -6.5607023 11.150724 4.070007 0.9274406 10.97694 -9.211289 18.784233 0.21228041 5.6980295 1.3760247 1.663806 9.67524 15.484815 -8.899929 -8.901178 29.998352 -7.643254 0.56234735 5.686006 0.5822918 -1.2026038 -6.1227865 -1.8532515 8.628289 15.942106 8.219776 5.0495586 4.9176726 -9.72825 1.523671 -15.597477 -1.462055 6.606973 -9.786815 16.01376 12.436488 -10.966717 -2.0216029 8.317641 7.372611 4.0362344 -10.320295 8.882349 -3.4123213 24.739069 8.834919 -11.978958 -9.527473 -0.50050974 0.9200634 -9.727002 -8.544987 5.7876472 10.237125 -6.572939 3.7547693 8.772773 4.2923417 13.891336 20.040731 -5.054472 -3.737971 -18.697445 3.6850061 3.337761 2.5694757 2.6087441 -1.6634421 -14.739763 -8.507819 12.756349 10.686946 3.980146 -7.7375803 2.9615922 -1.0875152 2.3182771 8.559836 -11.071203 6.989266 3.126689 -0.35492802 5.0610003 -5.680618 -5.5472465 -4.2436957 -0.28471535 2.4528446 3.2600336 -3.1578705 -4.010196 2.52155 -14.964758 -9.126543 8.380637 -15.893921 0.29175317 -2.6547613 -2.341523 11.19428 -1.7454873 4.6574802 7.263021 7.3163953 3.2894323 5.9332395 3.7723143 4.701951 5.904865 -10.863969 -4.6116023 6.5899367 4.717007 -2.1285088 14.36798 2.234653 -8.764842 8.274684 4.141561 6.474296 9.690713 0.2905799 -7.8734617 -7.0064783 8.910191 -20.535202 1.6360464 -12.944301 8.445255 -4.5164137 2.7002578 -0.08409781 5.7757254 -7.109311 4.6366653 1.4072602 14.749641 4.241724 -2.3140497 5.741566 13.692487 10.093653 16.413267 1.3231446 9.579069 -6.6055436 3.4255393 -2.5148973 -6.4383154 -11.9139185 -9.111013 -2.8571393 16.334202 -5.875201 0.6213907 1.1486465 0.3898286 2.0984278 22.314228 3.3993838 6.3902 -9.372577 14.872498 -6.519097 1.7455777 2.3533921 6.293467 2.9087393	Triplatin tetranitrate is a trinuclear platinum coordination entity that is the tetranitrate salt of triplatin. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic nitrate salt. It contains a triplatin(4+).
70697809	0.5433047 5.0290627 -2.0077002 -3.8240972 -5.657512 -10.829756 -7.3274503 -0.82858473 0.31159025 4.2351313 9.792794 -7.9380345 1.0379636 9.8527 3.7962315 -1.0409807 10.337957 0.57507247 -16.94199 8.088913 -2.5767658 -11.140396 -4.5005183 -6.6233273 -6.5534678 -1.5246909 -1.7149479 15.185965 -1.6543138 -7.3773384 3.9970818 -7.323329 2.2830365 9.385306 9.660396 2.537976 -2.2747505 10.628375 1.3479384 0.3116604 -5.249254 4.8147683 3.0763066 -6.8611603 0.32248244 -9.253776 3.7969031 -4.264703 0.22323461 8.436559 10.497825 -4.917149 7.4384513 5.6500473 4.661016 4.8527966 -6.090028 -0.34816676 -4.2817445 -1.843153 -0.31145647 -6.466547 -5.0619335 14.452608 -2.6517015 -0.3610571 5.5369225 3.986578 5.978203 0.04325839 -0.73130965 1.905396 -7.128889 1.2985545 -0.5802721 -3.641161 -13.613653 15.933046 7.1733932 8.899436 -6.9077544 -4.16251 0.25334567 8.392505 4.7556167 -6.5320396 -1.1925424 -6.7431545 16.530003 -5.607385 -1.9824098 0.7208744 0.014528483 2.6404483 -4.413768 3.1811373 4.132339 1.3732358 0.18389769 -3.1093538 5.8828073 -10.694504 -10.649497 -5.045359 3.2634294 6.261543 -0.03343959 -11.058362 0.06855759 8.106484 -3.966009 0.76590747 -6.277091 -1.6083288 8.64155 -3.8881848 -1.1974881 2.8670125 7.6327085 6.808432 5.2331553 1.3661985 -2.1875396 -1.784987 9.223523 -18.00593 14.837896 8.165845 -3.920929 8.374222 5.484866 -0.39136773 -14.143014 9.40331 15.785648 6.207916 2.6679692 1.1893455 12.573307 11.5899105 -3.8748999 0.35078377 -3.8677983 4.0184145 9.575346 -11.696557 -5.2991643 6.28295 -9.570321 0.7755599 0.8730559 0.28434896 -14.152015 5.2751207 -0.3385818 1.6100837 9.408412 4.3778586 10.232205 -9.094807 -14.878963 2.6124647 -1.8734627 -5.256886 3.81671 -4.1954036 16.31683 12.405464 -11.632016 -0.93429816 3.7706788 11.194521 2.914865 3.78636 -3.109257 -2.127578 6.735097 9.520315 -5.2038603 -1.8547537 1.0813415 0.3261665 -11.823208 -1.2899328 4.80802 -2.2463212 -10.305447 4.2372475 2.7683353 4.9033575 6.1344457 4.562933 3.4142482 -0.39035082 0.48849875 -1.7445372 11.0383625 -0.68219364 3.300531 3.5524852 -0.57288575 -1.8450587 4.6201434 10.4720545 1.5767993 -0.8546828 2.3816862 0.4502154 3.4649448 6.537363 -0.7665152 -0.06438873 2.1919808 -9.79586 4.956226 4.4345446 -2.5144045 -1.4414358 1.478112 1.8163455 5.106069 -2.1499665 -7.2683635 2.2751741 -10.242956 -2.3551698 -0.22573279 1.037268 -0.15938067 0.08294457 7.9299064 6.5225706 1.5404541 -4.329452 1.2821757 4.285618 1.1165334 1.3762559 -7.5437207 -4.6029196 -1.072416 -5.304982 -6.750767 0.58457935 -0.93326885 -4.2996163 4.377019 0.925592 -7.7537837 -3.8132882 5.755357 4.581185 2.0288682 2.4399872 -0.24751525 2.003657 5.274197 -6.692426 -1.6211525 -5.182039 -3.9792595 -7.2979746 -5.299358 -1.1082861 -5.3682756 -0.054580465 -1.921145 0.024209052 5.937317 0.8359002 -0.54871124 -7.654206 4.4908857 10.486937 7.5806017 -3.098608 -0.635827 3.427178 -0.28181463 -2.3681538 -18.661514 -1.8356885 -7.2483115 8.531883 6.4147315 -4.989109 0.44733596 -3.6221423 9.250165 1.7986163 7.361368 -0.82293457 13.085319 -2.9989474 1.6372335 -12.213713 1.7550241 -5.2820134 1.9858927 9.8286705	Taiwanschirin D is an organic heterotetracyclic compound isolated from the stems of Kadsura matsudai. It has a role as a plant metabolite. It is an organic heterotetracyclic compound, a cyclic ether, a methyl ester, an alpha-ketoester, an enoate ester and a hexanoate ester.
135926623	2.7032585 13.033961 2.0383542 -1.756872 2.321672 -17.537727 -1.16443 9.004837 9.629699 3.5252092 8.274754 -10.799064 -3.8188882 11.220434 1.6965895 -5.218669 0.2836104 -2.0507889 -21.488712 8.31046 -12.8512945 -11.460947 -13.007667 -5.997405 -11.022068 1.9510646 -1.4573965 8.69505 -1.2278779 -9.05128 0.12158936 -1.9274216 2.6739583 7.6183534 14.864715 2.7744355 0.93467873 7.9323354 0.9849352 -1.0359292 -7.0915813 2.131367 -3.6976643 -5.6240478 -8.496706 0.9299651 4.3920245 1.4088087 -0.53233635 3.99131 14.226622 -3.6559157 6.303117 6.2817445 10.972915 -4.630781 -0.064823374 -3.259746 -8.734644 -4.9060388 1.5614467 -3.6590142 4.5409184 5.113113 -5.099104 1.7852134 4.447555 3.7361362 3.4527054 -1.4803704 1.6317985 4.508532 -12.630126 0.76451254 -3.1536686 0.004017554 -12.424827 7.875666 3.2286894 5.6665235 -4.022868 -8.9011345 -0.7709715 3.2939498 -1.3337411 -1.2979045 8.991459 7.274748 7.0533743 -5.3465962 -4.004412 -2.314326 1.6337448 0.21729885 -7.06065 1.788662 8.815135 -1.015258 1.3063741 -0.2868364 5.2346177 2.0515413 -10.759394 -0.40191025 2.265869 -2.934732 3.9801478 -2.0749614 2.2185974 9.990582 -9.067042 -3.5379722 -3.6459422 -1.9923198 14.279366 -0.98722625 0.3512779 -1.1971062 11.3252535 6.8161144 12.806908 -2.237441 -19.01676 -1.9207517 7.6110697 -13.619762 19.878803 9.596105 -1.7627002 10.392903 6.020872 1.4177082 -13.530342 11.022381 19.178371 3.2108254 8.228879 -0.8846716 15.531192 11.071625 0.79037374 -4.604145 1.682169 8.925256 17.781975 -7.193571 -2.3268254 17.223236 -11.821745 0.4501005 9.508679 3.3738816 -19.485836 -1.6664892 -0.44600955 3.030188 14.596697 9.792579 10.3482685 -6.5699186 -6.7518888 1.0489938 -14.494706 -5.812927 4.4481544 -11.533959 20.95274 6.311329 -9.228468 -1.4073144 4.65973 4.538263 8.933149 -6.4822383 0.87150174 -4.3579183 11.562666 4.183493 6.2926474 0.24857771 -2.5386775 0.98420024 -3.6034894 -3.491347 6.4635644 -4.300238 -0.64928854 -1.2082164 2.2096329 -4.0003495 11.613664 6.7871275 1.4591273 -1.1480775 -6.6355143 2.951531 1.0310582 -4.2634444 -3.9224026 -1.7000563 -4.1752214 -5.844193 7.0850534 12.10924 5.1376634 4.638934 1.9950551 -4.053582 8.068556 8.5941515 1.7752231 0.8488703 -3.1976192 6.5351906 -1.2444416 7.0393834 0.8087165 5.6044736 5.2613287 -1.4775555 -2.4854703 -12.93084 -5.738227 2.8064797 -8.542925 -9.565115 -2.5721376 -5.587521 2.2139287 -2.9373157 -1.4906199 8.297248 -1.2135868 -0.98294115 -0.4078425 -1.0566728 11.14324 -2.8384523 -1.3650057 -2.4372878 3.3034089 -5.1109147 -4.00951 -4.0075555 7.6983027 -1.3348898 2.122111 -2.3575745 -0.39555368 -2.075229 6.7616267 4.7179227 3.0318177 2.7686403 0.42715713 8.35083 -0.57505864 -13.497239 -2.548427 -0.8803976 -1.9787923 -3.2510543 -0.58252597 1.9509536 2.164218 -1.8980201 1.962068 2.5116425 3.390384 -1.999833 1.5347478 4.9217324 6.965538 -1.6002982 15.324413 5.0453205 5.608381 -8.110564 0.23736241 2.5042467 3.0812094 -7.848647 -5.8279376 0.21783103 7.426271 -7.501648 -1.8800501 -5.9969993 3.7122777 -3.9356081 6.804532 -0.9647728 11.043698 -7.5664706 2.0549881 -8.251943 -6.3727846 2.2804623 2.2941976 4.431892	L-lactyl-2-diphospho-5'-guanosine(3-) is the trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine. It is a carboxylic acid trianion and an organophosphate oxoanion. It is a conjugate base of a L-lactyl-2-diphospho-5'-guanosine.
11099168	1.0707238 5.4809327 1.5844781 -6.724566 0.52609277 -6.556033 -3.9010901 4.596563 -5.4495025 2.754739 5.53989 -10.364574 -0.8165057 -0.91000915 -2.2147725 -2.7589202 -2.8395739 2.3619535 -11.036545 1.141997 -6.850413 -4.957277 -0.8432906 -10.973649 -2.3853607 7.298872 0.600956 6.290243 -4.5983233 -6.4649944 2.0691776 -4.9502506 -1.4383603 5.4843674 7.011408 5.144046 -5.653808 11.213656 -3.493635 6.026362 -3.370799 -7.6347356 -1.2956072 -2.1929796 -8.4542885 0.5369663 -2.6865532 4.293364 -1.2139372 7.5056367 6.0106893 3.1068506 4.1331553 4.05535 3.9523096 -4.9040437 3.287112 0.22356957 -0.43698585 -3.8606641 -2.239363 -10.571917 4.359988 11.64992 3.7683342 0.59707135 1.1644614 -0.32401374 -0.311718 -0.9214912 -0.020710722 0.47390476 -4.4700704 4.2783675 -3.1067917 0.6739231 -0.9064106 5.3553996 0.8707611 2.2996552 -6.9851313 -2.261896 0.89227957 6.182337 2.9818153 -2.5176733 5.205407 3.410775 11.682196 -3.614283 1.5398978 2.453244 3.0389042 -1.0937494 2.0601456 1.9717413 0.21069899 1.074319 2.3633096 6.2870717 5.9437723 4.3667426 -4.7270246 -2.3097858 -5.1511936 1.9438256 0.054037016 5.2184057 1.9343002 5.803954 -4.0457864 2.0650392 -7.115811 -1.9094046 3.0985758 -2.2571728 -2.0820913 3.9322333 5.9327316 8.544609 8.616454 4.5200453 -8.789154 0.35085776 2.061835 -10.071248 6.2123427 10.596757 -0.48696253 3.4577003 9.803255 -3.3745532 -3.8871272 3.9601293 7.2314844 -3.0856817 2.1240237 2.11464 13.043916 -1.8056651 -6.3393564 0.5301542 1.205572 4.9618216 10.899935 -12.856004 -4.089985 9.058933 -6.363894 1.9016337 3.1381114 -0.15540819 -7.8192806 3.585098 -3.3430438 3.6373968 6.1622787 9.297437 11.704335 -0.94616157 -7.2916675 1.1574037 -4.9278994 -6.807854 6.2264285 1.2535915 7.691263 5.582602 -2.3059494 6.444973 2.1783838 8.9532 -0.42271534 -0.8468311 -3.4156268 -0.12936781 13.309805 6.621209 -10.949188 -13.25744 -0.27235973 0.052728593 -5.7614045 1.5810661 7.0407596 3.4565105 -0.211662 -0.19037543 6.4957933 7.8433747 2.7505927 10.699729 -2.618668 -1.2854908 0.09376046 2.5707116 0.7512065 5.6385784 3.646434 0.06183797 -4.226334 0.06866501 3.8652802 2.6611245 3.865922 -6.0061703 -0.6592051 -0.21936491 0.9774312 0.3280007 -0.47891492 -1.1206071 3.2120328 -5.179997 -1.243643 1.1828349 -5.9036465 0.040867984 7.783586 -4.157297 -3.2801957 3.4707289 -2.8182065 4.8107996 -15.560818 1.192852 -5.586065 0.582118 -6.709018 7.546837 -0.18976231 2.4831524 -4.726745 -2.9113712 2.2637956 -1.5471725 8.792658 0.8473305 -4.4685564 -0.3244856 -1.1550344 -3.1166422 3.6489494 -2.3619812 5.764213 3.5023608 -0.012456715 -3.135961 -3.5665634 6.1138577 5.752435 0.37944603 -0.7841286 4.1577296 1.4990541 -2.9000146 4.653539 -6.6699495 -5.564351 -1.125386 1.5606322 -4.9988704 -0.26301372 -3.1252403 5.3543925 0.71436024 2.3888776 -4.4301634 7.559944 -3.421396 -3.0215287 -3.5716035 -1.8168606 0.3472338 3.9587104 9.947845 -3.1272101 -4.3345923 5.9393334 -2.8346443 -3.990836 -1.3782066 -1.7319168 -0.8674145 9.977465 1.8375031 -0.22338922 0.68242174 6.6530595 4.77867 6.946701 1.2600007 7.1978397 -3.5724356 1.5501225 -9.019913 2.5352902 0.40317738 3.8603706 4.8781266	D-xylo-phytosphingosine is a sphingoid having the structure of phytosphingosine but with R-configuration at C-3. It is a sphingoid, a triol and an amino alcohol.
5281006	-1.7294022 4.8446054 -5.446284 -3.341157 -0.9988958 -10.206316 -6.3132057 0.8645425 -4.715229 3.599435 5.9003553 -7.8564796 2.4144251 4.856168 0.42705366 -2.3296094 2.1417887 0.8703377 -8.842276 7.062628 -3.5301948 -6.552197 -3.4283922 -7.189678 -1.3386946 -0.7697395 2.7370405 5.4738984 -3.8372743 -6.6024804 -0.19287355 -3.00986 2.3483195 7.007935 4.454524 5.169902 0.26306173 -0.06962419 -0.9587172 3.3355598 -3.3082616 3.7776623 3.4238262 0.49387157 -4.6328106 -1.2705613 6.59449 -3.1552813 -3.0919368 0.6465908 8.652688 2.0237622 2.1328232 2.4028459 -1.0285096 -0.2657301 -1.9488158 -1.7469338 -0.6935607 -2.8121965 -0.53261423 -3.8980858 0.13386655 5.3304377 -4.945068 4.0958385 2.8323631 2.751744 -3.2772946 1.4712319 2.6007264 5.3094163 -5.974759 -3.2068028 -3.6564746 -4.6453495 -9.709113 5.503188 6.963425 8.735244 -1.734016 -5.656072 0.06703338 5.0336967 0.94341034 -1.3559908 1.6993322 1.5239456 11.569727 -4.14387 -4.872546 -4.2485847 -0.40140235 6.251709 -4.7310987 3.5536904 2.238934 -1.3162436 -7.5128226 0.88070834 4.3819046 -6.727487 -8.375758 -3.2072723 5.460483 -1.4464638 -2.2072797 -3.1663299 -2.4025965 4.069716 -2.191987 -4.4728875 -8.453004 -3.9808295 6.0870066 -3.5756738 4.2277145 2.9011738 1.9990875 6.947069 1.6034979 -4.4247293 -4.737739 -1.1985646 7.9640393 -8.141827 10.734935 7.2225595 -0.6627175 3.440073 6.4306145 2.8011436 -10.386403 5.283981 10.419983 -0.73787624 -0.016597852 -2.671086 7.0340457 5.1439238 -1.041132 -0.32865977 0.78716266 3.4856038 13.184578 -7.888837 -3.602416 8.283469 -6.3287234 -0.62433386 6.0567665 -4.084304 -9.799211 2.7612302 0.2353631 -2.637773 6.110968 3.0821333 3.3204615 -8.799269 -5.4317236 0.4368245 -7.7085524 -2.1683023 3.5756307 -6.4572573 15.6092205 5.943641 -3.7667308 -4.737387 -2.578748 1.8125824 10.097037 1.4144299 0.24220312 -2.6603723 9.109256 6.1939783 -4.9899178 1.099435 5.2475863 -1.4325905 -7.5450563 -4.547081 3.5323784 -2.406786 -5.310775 1.7720069 0.19005542 0.57180876 11.334516 1.1514008 4.2307286 -2.9874187 -4.3232384 1.2443085 5.7952657 0.41437158 0.56375027 -0.95213383 -0.6778372 -9.732624 1.513523 4.596021 1.06821 0.2856573 4.296164 -5.342963 6.820465 1.8953732 4.8308644 2.8966794 3.8363385 3.500117 4.657951 4.101729 -3.9899845 0.054141775 0.34808004 -2.8056111 3.4944222 -3.6354156 -6.281775 -1.1868937 -11.118074 -0.7951492 2.3551862 -1.8964827 -5.3282275 0.70245636 3.3623 7.7310843 -0.05289933 -3.3819551 -0.58444405 0.5992021 -1.9433134 -1.1632011 -0.36807966 -3.0544019 0.0035735145 -5.1985936 -2.5545194 -1.4775019 0.5871103 -3.1439297 1.7451255 0.42630482 -4.3967996 1.678546 6.61254 8.477183 -2.110549 0.25404087 -4.400677 2.3879035 6.4384236 -4.0664053 1.1677485 -5.4781394 -1.2117862 -6.244533 -7.438177 -0.7199691 -5.100035 -1.46128 3.459604 5.0619698 4.9606233 2.782055 -0.038563676 -1.2455559 1.300301 8.05212 6.419337 -2.9225206 1.5333103 2.8912666 -3.0699487 -2.9062223 -7.954413 -2.722131 -2.9402719 6.431255 4.6964407 -2.4712317 2.4073904 3.1451576 3.6602044 0.6886132 5.5784016 -2.318503 6.0687633 -1.5168536 0.89009464 -9.318581 2.1318452 2.1293693 2.782305 4.855997	Cefprozil is a semisynthetic, second-generation cephalosporin, with prop-1-enyl and (R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used to treat bronchitis as well as ear, skin and other bacterial infections. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative.
24771780	-1.2036191 5.4907594 -4.65813 0.27007884 -3.0870872 -5.0536647 -3.8671403 0.6367309 0.4012717 2.7509298 -0.09711693 -3.4048219 0.17499441 5.5218434 1.2275467 -0.77858627 2.490694 1.6298649 -5.3869944 3.1401584 -3.2934084 -4.2705173 -3.1252801 -2.0560515 -1.9436052 0.4988655 -1.1374984 4.3773193 -2.1286762 -2.5528216 -2.0091038 -1.0809329 2.2576687 4.2385335 2.047966 3.641353 -0.9676846 -0.06682754 -0.06594318 1.8923149 0.3129166 1.3274243 2.2004478 -1.5017855 -1.323405 -2.1132162 1.2988362 -0.9583527 -1.48031 1.6533186 3.338348 -1.0342532 1.5854635 2.9118905 -0.26041505 1.2349654 -0.03778194 -2.1505957 -1.4155097 -0.91483253 0.40371215 -0.71575105 -2.0992203 0.7383201 -2.1666691 0.7879802 1.6256337 5.186663 -0.89765054 0.7155783 1.8709924 3.366632 -2.4173846 -1.553113 0.7663833 -3.6433835 -3.236998 4.917302 3.7158804 4.49059 -0.3634448 -3.2062702 1.4984807 3.599072 1.0439124 -1.7259513 0.94070125 -0.69906044 5.545855 -3.1448348 -1.0566201 -1.3732107 -0.31420046 1.3479757 -3.1617703 3.1577106 0.416956 -0.48933032 -2.7137666 -1.8305563 -1.7545409 -4.5100408 -5.987066 -2.0614033 5.137614 -0.48657072 -0.52768874 -2.7589152 -1.7692972 2.622166 -3.0391335 -2.3623486 -1.9663178 -1.401617 2.990239 -1.1480868 0.2918879 -0.9077277 2.616186 2.6761942 1.4715092 -1.133244 -3.985902 -2.6290166 4.0131164 -3.6305451 6.5057983 2.6914833 -1.3406804 2.8287518 4.000054 0.9199422 -2.654334 -0.10386566 7.418656 1.8348947 2.0243948 1.3999099 3.306303 5.227609 -0.93126684 -0.96108186 -1.023872 3.6438172 3.008397 -1.610425 -2.6026902 1.139242 -1.5622623 -0.077486 2.1599922 -2.1821823 -6.9316998 0.083721936 -0.20159233 -1.3172512 5.7138867 0.62901264 0.34973764 -3.1130278 -1.8170868 3.0232077 -3.5350034 -1.2928643 0.5239399 -3.6457925 5.8616858 1.5345649 -3.594689 -3.1506119 -1.3499647 0.318882 2.933239 -0.9892605 0.70777833 -2.1915123 1.5206913 3.143962 -1.0965022 2.6592085 1.3807356 -0.0038216338 -6.1564293 -2.6072352 1.4773304 -2.0446866 -4.05982 3.6047337 1.3197892 0.42665124 4.5855174 2.639905 2.7827203 -0.97050387 -2.7574544 0.56499493 4.282716 -0.19706336 -0.56272686 -1.24465 -1.1501012 -5.1125236 1.2416227 3.7197165 -0.14548898 3.3366117 2.013697 -2.611913 2.6217532 1.9724635 1.552477 4.485773 2.4274683 -0.061236862 4.0131145 0.2998271 -2.282686 -1.561399 -1.3138055 -0.75865483 2.0631292 -4.4782004 -1.0883725 0.26277912 -3.653278 -3.3424003 2.8951356 -0.53103834 -0.8110927 -3.3071985 0.1899974 2.865467 2.497992 -3.0125606 1.6635647 1.4723713 1.0819665 -0.8009994 0.86151874 -2.4458919 -2.164102 -3.1102493 -4.183415 1.0000191 -1.5456432 -4.1654625 2.938142 0.44146618 -1.5446018 -1.7423706 4.6601486 1.6237346 -2.2187905 0.90374255 -1.0616825 -0.11426073 4.112345 -1.4131501 1.2807112 -1.5196679 -1.7823524 -2.7886727 -3.6979206 2.957858 -3.879625 -1.0377626 2.1791828 0.2663922 1.0400908 1.434432 0.6339523 1.4199504 -0.70370936 5.219794 2.8596601 -1.1883107 1.3775854 1.4832748 -0.18638588 -3.0817492 -5.9466176 -2.136505 -0.1827249 2.0948684 3.0125878 -3.3297527 -2.1550007 2.2101438 3.4030008 0.37593007 0.8005878 -0.3390242 4.5311494 -0.14899799 -0.7284968 -2.7796354 3.90425 -2.4395056 0.34891453 2.7668302	D-dopachrome is the D-enantiomer of dopachrome. It is a conjugate acid of a D-dopachrome(1-). It is an enantiomer of a L-dopachrome.
134692044	-4.8980784 23.47891 12.4363365 0.135977 2.7184596 -57.25209 5.9737225 -2.3760614 35.595474 9.661985 -4.5938697 -15.477056 -29.019838 24.218113 14.895638 -6.356169 15.276269 -22.47444 -69.80686 32.097458 -15.480255 -40.54359 -29.001535 -13.32966 -28.855947 8.936777 5.47685 15.281451 6.2240405 -15.044447 4.7457876 -2.736735 9.812224 24.708214 50.751648 -1.8949627 -12.51972 27.262207 6.1035986 -0.1758346 -34.278404 8.316391 -6.6208234 3.904529 -8.368582 2.2057738 -2.5531106 18.687235 -2.9244561 59.16777 19.18 -7.6576796 26.530088 0.30852178 42.772713 2.3256688 -11.615286 25.651182 -10.083141 -4.506769 11.29243 -21.816294 0.6363834 15.459336 -15.834055 -2.380677 9.012372 12.666595 -4.8400846 -24.266375 1.9978913 13.521583 -23.105188 14.006636 3.208555 -17.282593 -44.407825 34.08413 -5.3364124 6.116907 -21.673618 -21.256887 -13.184864 6.9801197 12.825557 -3.620997 26.892653 7.1171494 19.445724 -11.3559885 -1.9892626 -4.5095983 -1.510771 5.5517216 -2.027607 -14.9323 24.068157 10.195859 0.5623385 -10.58235 25.297684 -1.533711 -38.049725 -0.6836729 27.950611 13.112 0.6014681 6.661265 5.6868405 9.490964 -18.93148 18.176659 15.227896 -7.182982 41.269882 -26.616034 -12.900465 12.926555 30.112291 20.905525 27.936943 8.019549 -34.76658 -10.446046 13.687963 -55.094734 41.593716 21.322409 -36.736244 21.894049 -2.0131483 9.781321 -29.329077 40.15522 61.845734 14.308389 17.406305 -10.165615 37.77068 37.271004 -23.656826 2.0911324 12.169158 8.5555525 61.720505 -16.603832 -23.50224 42.47937 -34.52709 7.963513 28.936705 11.273766 -25.755987 9.37929 -2.1495953 19.886421 51.148148 26.458174 52.41306 -12.638484 -48.653053 4.702132 -21.037891 -0.63546723 15.943233 -6.6564345 80.38237 18.773153 -25.708899 -1.2335881 22.570646 30.450916 22.17421 -8.61979 -7.116054 5.5391483 31.269556 30.366814 -7.403052 -1.084002 -31.69714 6.143698 -28.14754 -0.8251659 3.6954396 -12.256907 12.856375 -25.349054 7.052962 -5.0955286 17.90735 15.407533 6.1097336 19.007065 2.4872024 22.5599 3.4967818 3.1783044 4.6837783 5.154488 4.783388 -2.6576982 15.7553005 35.492924 15.944634 -2.7065122 -9.856594 1.661191 -0.9641546 24.066738 7.267671 -5.9510484 -23.922503 -11.036616 -15.537895 22.365944 -5.851881 2.4776886 14.023305 -20.355766 -7.020392 -7.706124 1.4491456 25.66162 -8.847204 -29.630857 -27.814817 5.65491 16.421852 9.3513155 3.1342583 6.43457 10.26594 7.1593194 -8.411271 2.6892252 34.031086 -1.1122725 -36.438107 -16.76301 -12.555845 -8.011369 -3.7158952 -3.3398013 25.448364 7.920556 2.3067703 -20.916842 -5.272224 -6.6512723 8.001319 8.795723 -19.126966 17.041435 21.981703 26.850187 -1.7101307 -42.316696 -20.180876 11.785341 -22.514647 -15.638379 8.640482 -0.80771405 6.052035 -11.942909 21.827246 11.843105 24.190687 -3.3903153 1.873528 3.6266415 1.1132023 1.046567 43.137543 42.507538 -2.6340184 -19.778421 20.271988 16.530968 5.979685 -11.963449 3.606728 -1.795173 27.38291 -24.035397 -17.363628 -14.6175375 32.573837 10.589638 8.23849 -15.034732 49.075916 -2.4140887 12.879711 -37.64664 -5.4984703 -12.353155 23.191387 9.966441	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)]-Ins is a hexasaccharide derivative consisting of 1D-myo-inositol carrying at O-2 an alpha-D-mannosyl residue and at O-6 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl pentasaccharide chain. It derives from a myo-inositol.
91855269	-2.7676697 8.924293 4.7276793 -0.06839892 0.6453662 -23.819376 2.5308506 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357729 -12.653319 10.897878 6.4246006 -2.2629578 6.9520392 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414344 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005896 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278973 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.60566956 24.869051 7.6343055 -3.5730538 11.66081 -0.28267968 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810677 0.42094105 6.666786 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.164296 -8.070497 -18.998228 13.876264 -1.4168137 2.7526484 -9.8471775 -8.098569 -5.662954 3.143171 5.575374 -1.7790232 11.053701 2.2501845 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.0092235 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539875 5.804917 -0.35735857 2.8706617 1.8010124 3.9824848 -8.510967 7.849775 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475784 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216078 0.3692842 4.982234 3.7721028 25.004341 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604187 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492624 -0.8515074 9.60824 13.641921 8.65439 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980015 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755739 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.629505 -0.74061334 -3.9736788 0.9307989 -0.12691478 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834578 5.0245347 -8.380707 -3.0995784 -3.2961931 0.7515594 11.088756 -4.177048 -12.419394 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.110653 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.022715 -0.46489853 2.0203261 -4.477712 8.769502 5.0593524 10.813045 -1.006665 1.2385703 0.28207782 0.30472773 0.34350485 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.297976 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.731311 -6.0565696 14.520802 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-alpha-D-Galp is a branched trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted to the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively. It derives from an alpha-(1->3)-galactobiose and an alpha-L-fucose.
53785916	1.7910585 2.0811071 0.39119658 -6.699386 -0.13684475 -2.2651672 -2.1957436 5.186619 -5.0085435 3.8450925 3.6125095 -7.5953217 1.3204876 -0.6660202 -1.7860547 -2.6961865 -0.46713895 2.849139 -6.1476064 -0.74951667 -5.472492 -1.7230014 -1.4033241 -11.105054 -2.8230245 4.972164 0.5023267 8.5038185 -5.0226135 -3.3897476 1.4131804 -3.7666097 -2.0687323 5.004612 7.047064 4.431914 -4.8695264 11.340474 -3.7538147 5.4088736 -0.8407849 -8.991339 -0.31075886 -1.2480361 -8.023795 -1.5487753 -2.1512406 2.0295742 -0.41183755 5.9378977 5.631145 2.1018336 5.231371 4.9280806 3.0456035 -5.519453 1.2569815 -0.081461996 0.89696574 -2.782763 -2.1538012 -9.123283 0.50689137 12.500872 5.4784408 0.7342472 -0.2551772 -0.93548983 3.125525 -2.8331783 -0.1438756 -0.9109647 -4.1267953 4.766042 -1.8571093 0.2622339 -1.7279629 5.858858 2.3580675 2.6264284 -6.016975 0.32075033 0.29938748 6.5378904 1.9774134 -0.7934339 2.3118176 1.5006949 10.897124 -5.125951 0.54391026 6.433989 4.855875 -1.2155154 0.42389584 -0.9345798 0.03362017 -0.06216882 3.678077 7.215521 4.6083193 3.706428 -4.074288 0.023874309 -7.5463514 4.791379 0.9230139 1.3929644 3.4230187 6.9922686 -3.696351 3.7473996 -7.9204288 -1.197516 -1.0364242 -1.5858417 -1.7117119 2.505228 5.0652046 9.027587 8.856877 4.4094644 -4.797208 0.471854 2.1576998 -12.179736 4.6242495 7.896564 0.40286237 3.1270027 10.061854 -8.252141 -4.127449 2.7425303 4.182168 -3.5389442 3.5266488 2.8994856 11.308217 -1.0607681 -7.0891223 0.845252 0.30277807 4.191932 8.222556 -12.713315 -4.726589 8.668895 -8.266219 0.9312606 0.7425904 -1.2382476 -6.603317 4.4740996 -2.7303722 1.2994168 2.2443163 9.37653 11.916707 -0.3730747 -6.47819 2.7844768 -4.2100024 -6.8944335 4.9288235 2.2510092 3.1621437 7.941894 -2.5025375 5.4318485 1.8617933 6.814388 -2.6819074 -0.106604725 -2.2768528 -2.15161 10.552163 3.6834478 -10.920344 -10.9005165 2.0540097 1.5532442 -1.9876571 1.2087646 7.3480773 3.6682885 -3.4971094 0.7413683 4.448782 8.484549 2.932665 10.582976 -3.4998295 -1.6075968 -0.39948446 1.4204924 1.3025194 5.892072 5.822292 2.2213268 -5.596596 -0.41210905 3.537132 3.1055813 0.071902215 -7.7380877 1.244832 -1.0914049 0.21246815 0.03780646 -3.3951 -0.49581417 2.8614664 -8.201792 -0.088178575 -2.0918663 -4.999913 -1.7428157 7.0565295 -2.983103 -2.9690535 5.4148726 -3.8303862 3.894776 -16.306488 2.6859055 -4.1201706 0.106804654 -6.3218846 6.951345 -0.14397311 1.0996888 -3.5203538 -4.435841 2.117377 -0.23629303 8.877565 0.05927881 -2.9168596 0.20091203 -2.0335245 -1.8725303 4.534065 -2.8624167 2.2999701 4.10798 1.6149802 -2.7424738 -3.8309166 6.0886497 4.3625426 -0.6750723 -0.6194508 1.8794785 1.704853 -2.9772832 4.969901 -6.5196776 -5.7302904 -2.6567962 1.0625947 -3.472868 -1.7617997 -3.9571958 3.3695567 0.944198 1.6360384 -5.260876 5.984141 -1.4974703 -5.3284445 -4.8401127 -0.09946809 2.2711618 0.18483463 7.4045105 -1.4741312 -0.27939206 6.2613797 -5.4586062 -7.403106 -1.0355355 -4.304256 -1.455409 6.8701935 2.5446668 -0.47101164 -0.8816641 5.5855937 5.539475 6.5717945 2.9278579 5.30328 0.048028633 1.8097842 -5.7250714 4.6476197 -0.2646057 1.9075867 4.8006287	18-methylnonadec-1-ene is a branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-18.
5497105	4.23107 6.798406 -0.26512536 -8.034241 -2.9406998 -6.2279716 -2.1680415 7.712729 -1.1611335 8.937683 10.46938 -5.224555 4.482633 4.225878 3.7880929 -8.708837 3.497985 0.94671524 -13.587417 -3.8359559 -2.997955 -7.9339933 -7.082892 -8.6783495 -7.266335 -0.7807735 1.879479 15.856151 -6.238602 -7.121032 -3.1857114 -0.9016168 2.025293 2.6365461 11.848222 5.454339 1.2148116 6.68253 -0.6538374 -0.5762751 2.119515 -1.9068978 -1.0345082 -9.561804 -9.142231 4.8390245 2.9183204 0.1809673 -2.3588347 1.8289156 12.250217 -5.4124637 10.006456 9.371434 8.765734 -4.499123 -3.350079 -4.4295316 -5.3046517 -7.846927 6.4799657 -6.510331 1.9306009 11.143288 -2.87863 4.4106684 4.230726 -4.300538 9.677437 -1.2547417 5.0201387 5.7262177 -13.842115 2.8618605 -2.925622 1.1638904 -10.187919 2.866096 4.287667 -4.8201857 -5.9587927 -2.626772 -4.0936327 1.6230431 0.63820136 -0.04012835 5.127615 -0.05431238 7.910112 -1.7117642 -2.0833464 3.2050138 9.265798 0.22510418 -3.6648402 1.099639 10.357126 -0.97200024 6.4913797 -1.3645611 6.589959 1.3476965 -8.155617 -4.6169815 -7.319846 2.3365211 -0.6704685 -3.8098135 7.852965 7.519999 -7.0431795 0.41218925 -10.5201 -1.1011598 1.740537 -1.4917216 -4.757919 0.5124458 7.1652737 10.446934 12.1778145 0.8089035 1.6768115 4.56013 2.9205399 -17.423803 11.66962 11.572664 -0.4800989 10.92343 6.3665123 -1.1514931 -11.386011 7.333435 11.094148 -1.2015994 3.8684707 3.2934864 19.67033 9.505509 -5.334386 -0.697528 -3.213501 8.282758 9.057386 -23.451359 -0.61444217 8.307679 -14.216987 2.6342726 -2.8348205 1.4304512 -17.436403 3.554168 5.075799 -0.12538987 7.646716 14.849634 16.182467 -6.01251 -13.655461 5.3181596 -6.1153073 -9.070154 3.7905648 -3.5808287 3.7336495 9.326343 -11.182701 2.3919694 6.9403005 13.206941 0.17678115 1.6477613 -6.880662 -5.1592793 14.803035 9.758574 -0.14330009 -6.149932 -1.4308046 1.6476148 -8.600633 -2.3383532 6.7011766 2.0478709 -3.118678 0.09665588 1.1289743 1.4351593 1.1260006 15.7169 5.111223 -3.2198122 -1.6763172 1.2348664 8.522754 -0.561961 -1.4785602 4.1781836 -5.387676 -1.2322872 6.8257413 8.674251 1.124248 0.025156401 2.2189481 -2.7063155 5.6065254 4.429712 -6.6367083 1.9423254 -0.957167 -8.059389 1.6745677 -2.4784033 3.55339 0.380508 11.908104 -0.25134924 -2.0845258 7.3172846 -7.451165 5.186186 -11.757881 2.4395518 -3.3745282 1.7170637 -1.2557119 1.8492763 0.16523543 5.225424 -3.9232755 -6.0923195 3.6650047 -0.028767832 6.405771 -7.818745 -4.5847206 -8.27444 0.8015024 4.3440533 0.81483954 -6.496056 1.9105291 3.5157514 -0.31556934 1.1336104 -1.615055 7.066203 3.086606 -0.67664915 2.0317311 0.5954998 1.9724166 -1.4723824 3.9476788 -8.0333605 -2.9192345 -2.70073 -0.94799227 -9.220751 -2.9076912 -1.6701374 2.9417465 5.024852 2.596193 3.3185492 4.9475665 -3.6547332 -4.320181 -0.19088806 7.4418316 0.4577158 3.9922996 8.40366 0.28209484 -3.7205603 4.3533473 2.0746765 -6.6072392 5.8089843 -10.09074 -2.5860503 7.2392473 -3.7938395 -0.02381267 -3.5198014 9.039761 6.1558657 10.520217 4.1244135 5.4936166 0.6092787 1.0025163 -6.2277594 -1.7492731 6.4718146 4.0137553 4.503043	2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-) is trianion of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate.
10400369	0.99241114 6.768827 2.2799904 -0.7688611 -0.4123069 -9.391461 0.6053066 1.3378437 5.015289 3.3428178 3.0188007 -2.9593892 -2.9717996 4.078851 1.4781219 -1.1168085 4.146462 -1.8185012 -12.078926 5.676756 -2.8343654 -8.270334 -7.069039 -0.9709817 -5.7703753 1.4045815 0.52450514 4.1798506 -0.6400557 -3.0554783 0.17691389 -0.555058 1.5233344 3.7756538 7.782132 0.59952176 -1.2587616 5.611912 -0.7393908 -1.450602 -5.282067 2.7422023 0.049052387 -2.281788 -3.2793055 0.4954378 0.5989118 2.1192696 -0.9904691 5.168275 3.8838427 -1.9063729 3.6669867 0.77803123 5.444822 1.2104228 -3.302538 3.5760858 -3.0108063 -2.637796 3.0068152 -4.0396914 2.0506408 7.1737933 -1.7682617 -0.49874115 0.97513926 1.3636901 1.3795966 -2.0858076 -1.0569278 2.916181 -5.5779014 2.9335303 2.3431377 -0.54331255 -5.2538643 6.053838 -0.589557 1.7979302 -1.2220025 -2.582286 -1.984198 0.84771526 -0.8551774 -1.5173941 6.387728 1.243278 5.7711973 -2.0754278 0.5710518 -0.3847828 0.44960028 -0.20365721 -1.4993957 0.7088378 5.4082546 1.2226655 0.8575459 -0.5265598 5.1594963 0.9313481 -7.232894 -0.75566286 2.694153 0.8548541 1.1557683 0.32141107 1.4411664 3.9182813 -3.6808362 1.1514277 2.3875747 -1.2275317 8.345859 -3.430521 -2.2008934 -0.36338466 3.3716552 4.013132 3.889905 1.7311176 -9.345983 0.22517645 2.4675531 -7.7965584 6.1590524 4.982257 -3.3617818 5.594103 0.5860524 2.967577 -6.1456 6.5707784 11.594749 1.1097102 5.277116 -0.32529056 8.792979 5.4850516 -2.100062 0.6864261 0.53247607 1.7384843 8.733895 -5.9076924 -4.4192386 8.020956 -6.065129 1.7319374 4.742271 2.3019013 -7.573407 1.2850748 -0.4626395 4.3453383 8.67553 6.4872594 8.442363 -2.9391766 -6.0038414 0.2835989 -5.654463 -2.0175521 1.2377809 -1.8698423 13.955609 2.1955385 -5.8187137 -0.351853 4.1039844 5.942038 4.3570075 -2.4203007 -3.0333736 -0.14073077 7.463142 4.192912 0.21450007 0.14797413 -5.0540786 -0.36042112 -5.6071076 0.24072032 2.5778913 -0.03709711 2.4577842 -2.3178973 1.1409875 -1.2305136 3.6726642 4.500482 1.3403777 0.51644045 0.93268424 3.9187138 4.0154896 -0.28736007 -1.1618974 0.68977267 -1.3569351 -0.8382706 4.103138 5.89571 3.7667103 0.46237522 0.23941761 1.0389816 2.4813814 5.7218447 1.5083339 -0.8445507 -3.4702349 -3.430226 -1.4702954 1.9506588 -1.3460953 2.9995599 5.5576887 -0.917948 -2.3824723 -2.7345254 -0.30718023 5.2755733 -2.1611195 -5.1520553 -4.16286 1.6279539 1.5457524 1.1493802 1.0563086 1.2862989 0.31247342 2.6995962 -2.6988208 -1.534045 4.525398 -0.43057913 -5.887203 -3.3916583 -0.9195694 -0.13446033 -2.2590206 -0.5606334 4.5710993 -0.52426094 -2.3704445 -2.1451573 0.100232 -1.5216061 1.8166362 0.69454926 -2.541469 2.3810515 2.5353765 3.035595 -1.124211 -6.0557976 -2.4042888 2.5491142 -3.6353073 -2.4116178 1.6068089 0.21956342 2.4001088 -2.8864255 3.5037982 -0.77033186 1.9190699 -2.8497283 1.2235229 1.099513 0.3010937 -1.7372172 7.646774 7.8248186 -0.86873055 -4.1960073 0.9574074 2.4660244 1.1627011 -3.2834814 -2.5919096 0.33614445 3.3543859 -5.479858 -2.255858 -1.7358247 5.206342 1.9264839 2.4956415 -4.526945 8.649451 -1.1528177 0.42967027 -6.3589325 -1.3193076 0.18187094 5.7128296 3.81847	Beta-D-fructofuranose 1-phosphate is a D-fructofuranose 1-phosphate in which the anomeric centre has beta-configuration. It is a conjugate acid of a beta-D-fructofuranose 1-phosphate(2-).
3542	-1.6202403 3.6073222 -3.4098687 -1.5862112 0.47566378 -5.2569165 -7.6871514 2.7818115 -2.7358732 2.534913 4.80401 -4.522375 -1.3527182 6.918037 2.9180806 -0.33074224 3.3287017 1.7836196 -7.1548114 4.182247 -7.311769 0.062919885 -0.9907196 -5.086913 -0.3448627 -0.9242632 -1.798443 6.23459 -4.5071964 -2.0675454 -0.809036 0.29771617 3.0208528 4.3539267 0.6622941 1.9383256 1.7156354 1.9033618 -0.778843 -1.4420772 -2.6993392 1.8046771 3.1624734 -0.010828331 -1.9620088 -1.1758733 7.138562 -4.4551888 -1.1068902 2.1165376 3.430457 0.037918895 4.3100615 1.3614497 -3.1785445 1.7931381 -4.026316 -1.052094 -6.3345656 -0.73219335 1.5541693 0.41600138 -0.46958 2.751706 -4.145668 0.76403373 -1.5971446 1.9929379 0.056359548 0.4861193 -0.9926996 2.8248627 -1.8061808 -1.767912 -1.0858403 -1.8872709 -3.951202 6.7363615 7.636723 7.381439 1.0620086 -2.9131703 1.3966572 2.603234 -0.4924599 -2.4587612 0.94516784 -1.3595285 8.580745 -3.1653047 -2.3271067 -5.125425 -3.1024752 1.9702883 -2.3811963 3.3772316 -1.3306905 -0.7198363 -5.4075775 0.8322312 -3.591829 -4.0793777 -5.6255155 -1.5054486 4.9441113 0.19985053 -1.308571 -5.058994 -0.8239163 3.4008203 -4.6847267 -2.60046 -1.4108765 -2.9384272 7.8300323 -5.2722287 2.7423127 2.8737888 2.64079 6.789224 1.2325184 -1.3207098 -6.773976 -2.6365407 8.718602 -6.211107 8.530035 3.613057 1.5834726 3.1648402 3.9015436 0.5290772 -8.11179 3.8727841 7.7666583 2.3399076 1.6892494 -5.3547106 1.4302952 6.559048 -2.7244911 -1.1910928 1.5444791 4.2522254 7.471978 -2.9455287 -3.4128706 4.78711 -5.962722 1.0599648 6.5341115 -3.3930757 -6.5306025 -1.3049809 -1.4941909 -1.9430716 3.7154815 -0.8040437 2.2442958 -6.135888 -1.1089275 -0.8975469 -8.443872 -0.53354824 1.4474716 -5.8428955 9.327478 2.6049767 -3.2227218 -3.594003 -0.906831 -2.4381032 6.3307657 -1.7276242 2.5708387 -2.2821546 1.4101852 2.1130896 -3.503297 0.6182968 4.604395 1.8323491 -3.661151 -0.5583079 5.8877697 -0.87005645 -3.6978009 2.7073913 -1.993699 0.25961724 10.85877 0.06959669 2.0472739 -1.7815512 -4.0835853 -2.9032452 2.2794788 -1.4223418 -1.3849704 -1.1302397 3.6806605 -8.653623 3.519265 3.9196925 0.7768055 6.3831205 1.2091038 -0.16029984 4.9620743 6.2452097 0.021043792 4.776005 1.0901572 4.329767 5.9346933 2.0817242 0.3957308 -0.87696403 -5.4838786 -1.4310311 3.4186847 -9.255249 -6.6318345 -5.3588195 -4.5193505 -2.6017594 3.9314759 -2.9945576 1.9768245 -1.722064 -2.0982194 6.4962115 2.7268732 -1.0938394 -0.9445824 2.4609346 -1.1863208 2.5675278 1.0001383 -0.580541 1.0068691 -7.5525765 -5.73523 0.65495044 -2.742871 -1.1173565 6.5961704 1.8983022 -5.2565823 0.48179063 3.7483718 4.7826724 5.6194015 -0.7210913 -6.272226 2.0672586 4.5869184 -6.568791 1.0010738 -5.1151514 -3.4811547 -1.1040567 -4.6574025 4.516054 -7.2005477 -2.9977045 -3.5389714 0.7370957 2.9764984 5.74873 1.8435194 -1.9876962 0.57999635 7.7688 10.510155 -5.9695673 1.1533046 1.3247864 -2.194167 -1.756141 -7.620406 -6.491415 -4.7235765 6.2837224 4.38107 -6.203479 2.982781 -1.8254017 4.470394 -0.92039716 4.0510535 -2.0051098 7.5114083 -2.6074905 0.5984682 -4.193927 0.21229433 -0.5463383 1.4412998 2.4000669	5-(2-methylpiperazine-1-sulfonyl)isoquinoline is a member of isoquinolines and a N-sulfonylpiperazine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.
10604975	-3.0432963 8.5401125 -4.6177983 -7.3109493 1.2907401 -22.01423 -7.7366233 4.6054 0.92769027 4.3621216 15.660531 -16.38642 2.995882 24.329945 18.452707 4.8290615 15.742174 0.33179063 -28.9315 12.51052 -7.6566386 -18.027557 1.416393 -13.999184 2.9476929 0.8343463 2.4215276 21.913284 -3.9603133 -2.8355937 1.4018584 -5.1950397 11.073919 12.483349 4.5293555 4.237636 3.046689 6.0750375 0.6122634 -7.61354 -8.463795 4.7139087 -0.34602588 -15.788053 5.892245 -8.443019 17.300117 -8.654539 5.6170096 22.9667 14.255438 -1.6660383 8.910866 6.8731947 0.04384362 8.106146 -21.201176 -4.8318105 -6.13784 -3.2054381 -5.7131143 -8.321529 -4.9031734 6.813118 -1.5891546 -7.512001 5.8156137 6.404559 -3.415229 9.242837 8.88187 -1.6672453 -1.5152454 3.4359255 -3.7175858 -13.761279 -19.985655 25.42838 19.862888 14.279099 3.2417924 -11.027868 -1.4270667 -2.0115619 2.956253 -6.86131 -1.5693789 -8.342367 24.943594 -8.85357 -0.75167376 -14.491054 -2.77795 1.9775862 3.505154 4.6446347 5.896494 2.9289098 -12.803727 -2.9077988 5.9363937 -20.383331 -21.880903 -3.853195 16.407726 4.3406973 -4.9136257 -9.6178875 5.6477094 -6.346948 -11.1391735 -3.0873904 -2.3385437 -0.21094586 20.925194 -12.929632 2.1428602 -5.28375 6.938631 16.700901 10.648181 1.0439094 -14.732785 -7.5818577 19.959906 -19.111889 13.728094 13.06951 -13.877689 7.724118 3.2053802 3.8692312 -21.384176 -1.0219189 27.736235 16.225521 -4.010761 -8.942477 11.656109 19.001812 -8.7285795 -4.421063 -2.3992677 10.358366 24.618622 -17.42481 -4.568351 3.1382506 -18.559504 4.60245 19.686235 -5.285773 -34.773163 8.119294 -7.9847717 8.486355 20.135914 3.8805382 -1.6286579 -18.61619 -11.349539 1.3354931 -1.3002379 -8.291508 15.809893 -7.0173197 32.024174 11.565699 -8.601161 -14.965407 -2.869564 6.8189945 16.893568 -4.531721 2.9434724 -1.9193245 8.022946 5.8243847 -8.455697 12.182069 7.198457 -5.7806654 -26.001722 -9.27676 9.005039 -7.6645446 -9.819172 2.1118336 -0.16261375 6.5139713 9.755223 0.10851513 3.0937493 3.8300314 -18.21152 1.4583893 12.580751 -7.294621 -3.4337547 -2.5506735 6.6240563 -20.574345 8.592569 10.656821 -0.78068405 -3.959396 -2.7684412 -4.767063 11.771657 7.4078183 -2.0114942 12.304366 -2.2412846 -7.731426 5.639845 3.2929318 -1.9569935 7.900975 0.8724321 -10.636868 7.9786634 -18.841465 -11.321285 0.7946104 -14.209857 -8.854741 9.025144 -4.4371715 3.2916455 -9.935897 15.551815 17.89878 7.525608 -1.8586143 -10.347639 0.8564165 -5.229977 3.6247149 -2.1787531 -11.091038 0.5747633 -14.176235 -12.799466 1.1676763 6.8786955 -3.9798028 2.2670307 -2.517141 -3.021853 2.6060188 5.415211 19.55037 2.771127 6.7398577 -6.4064865 1.0200462 4.512491 -19.285608 0.2773142 -7.4038353 -2.676294 -12.556784 -10.181642 4.925946 -19.270975 0.035536483 1.2231743 3.4586642 4.2024574 11.792405 8.023401 -7.635646 -0.66620815 24.453249 19.561096 -4.859225 10.234001 11.258195 6.5217576 0.29010254 -23.329025 -14.458545 -10.881173 13.116711 16.037722 -17.185162 4.041074 -3.6926758 18.428818 4.4724326 0.13253835 -0.5687354 18.939157 -1.253889 3.882272 -15.305997 10.481649 -12.62496 8.381067 9.172841	(-)-epicatechin-(4alpha->8)-(-)-epicatechin-3'-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of (-)-epicatechin-(4alpha->8)-(-)-epicatechin. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin-(4alpha->8)-(-)-epicatechin and a gallic acid.
540	-0.34451315 0.099687666 -0.61724466 0.63950205 -1.0123187 0.5111215 -0.4699584 -0.6478535 0.35165983 0.30905825 0.1718345 0.06321617 0.7600337 -0.36265168 -0.32373166 -0.909487 0.8629824 -0.03243424 -2.5703537 1.0856211 0.7598467 0.55123186 -0.6394 -0.6442347 -1.1098961 0.043318402 -0.47013873 0.6589827 0.2635281 -1.6555932 -0.09283261 -0.0057358667 0.26044562 1.163375 1.8152506 -0.8152398 0.28957918 0.24461216 1.5551134 -1.3709077 -0.27340353 -0.30159974 -0.2822212 -0.54093933 -1.070029 -0.21082892 0.75878286 -0.23665152 -0.40988016 -0.35254502 1.2618549 0.43878466 0.16140236 0.6742119 -0.52389514 0.16668452 0.058003627 -0.4123444 0.047300998 -0.65845376 -0.5749849 -0.37660098 0.103377216 1.1515586 -0.29827774 0.9541428 0.58079106 -0.37543485 -0.34997243 0.8800401 0.14486693 1.0657153 -0.8691832 -0.24200602 -1.9308071 0.75932056 -0.71616364 0.26165935 0.24371052 1.3504754 -0.13632685 -0.12735836 -0.52936226 2.4280446 -0.73021317 -0.82729006 0.5101502 -0.5258397 1.2483417 0.3219793 -0.5370769 -1.9023944 -0.42726603 -0.11197543 0.81334704 -0.12508298 1.0171487 -0.8103055 -0.3311113 0.55284756 1.4045621 0.31967193 -0.0015131617 0.040120803 -0.5513394 0.5975731 0.8059628 0.63809156 -0.7665841 0.8696745 -0.015665825 0.23075213 0.17090932 -0.7444459 -0.059580594 0.33750567 -0.30405247 0.52525187 0.2944428 0.70497245 0.014161736 -1.140332 0.10601055 0.10546424 -0.12060365 -0.17865667 0.74872327 0.39399022 -0.027758047 0.530976 0.36602974 -1.2489287 -0.93697405 0.3182947 0.8896485 -0.2805313 0.099669576 -0.7108222 0.6936041 0.27423832 0.073784396 0.9864476 1.5467731 -0.057172514 1.1181681 -0.82055515 -2.1249647 1.1166698 -0.8767468 -0.102584 0.2823272 -0.60534257 0.16838501 0.6444035 0.09947671 0.7631711 -0.085134946 0.9303593 -0.74289453 0.40747124 0.17218971 -0.10373479 0.23257786 1.1577553 -0.074051715 -1.4559491 1.9637234 1.0602684 -0.004042223 -0.23475768 -0.9686767 0.35412744 0.9641537 -0.92622674 0.8486171 -0.6260915 1.0294747 -0.53018326 -1.0558616 -0.47370636 0.007060606 0.025780555 0.58446294 -0.31617948 -0.092805624 0.60288584 -1.0900999 0.36555833 0.42270777 0.26297063 1.5769054 0.756151 -0.7471333 -0.43140134 0.38739696 0.057241526 0.42424574 0.54285187 1.6267896 -0.09390507 0.96647507 -0.09497599 1.027921 -0.18423234 0.14255837 -0.7522376 -0.6179076 -0.34081852 -0.13383648 -0.18987197 -0.11993306 1.4543029 0.23977417 -0.21290125 1.6521124 0.78826666 -0.8314801 2.0882535 1.0412054 1.2747217 1.1689167 -0.6410624 0.27196366 -0.46517116 -0.5736753 0.9913422 -0.6014956 -0.58258164 0.28024614 1.1046137 0.16232215 1.5622656 -0.39728487 0.8042597 -0.59422874 0.1391457 -0.5736036 0.6945302 -0.27909124 -0.22833435 0.8683858 -1.7097337 -0.07936284 0.31144798 -0.47919753 0.024879038 0.6242781 -0.8422544 -1.3382962 0.17979722 -0.2169755 0.092937954 2.2539055 0.8691914 0.38118315 0.41102993 0.22877197 -1.4948368 0.39395654 -0.5127548 -0.9434836 0.5242665 -0.8162435 -0.73631966 0.49036252 -0.92570686 1.2284411 0.23461592 1.0691034 -0.83165383 -0.010377884 -0.065870576 0.15573393 2.1569788 1.6972525 -0.5795557 0.48087972 1.7032187 0.2153556 -0.8839483 -0.6694221 -1.3890656 -1.9909723 0.22791535 1.042899 -0.115471005 -0.8246511 -0.4907232 0.08376574 0.71592873 0.7038209 0.38608187 1.2084445 -0.35032248 0.552611 -0.920805 -0.15085524 0.7975676 1.1321629 0.44188327	Cyanic acid is a one-carbon compound and a pseudohalogen oxoacid. It is a conjugate acid of a cyanate. It is a tautomer of an isocyanic acid.
25201322	-2.747805 3.0465536 3.5648282 -3.8556378 -0.2800514 -12.617423 1.1708869 1.4213005 3.1666985 3.6931074 2.826669 -4.543559 -3.771047 -2.2136595 -0.1716127 -2.5302505 -0.10171509 -4.2518983 -11.300284 5.6786704 -7.044908 -12.003347 -7.6427116 -5.695447 -2.9360974 2.6218743 4.1574645 2.905219 0.029184058 -6.316237 0.91216797 -5.6069927 1.5119578 6.2606344 8.2143345 2.667884 -2.935873 6.521895 2.9241843 4.868042 -6.0557117 0.11531049 -0.6939878 1.449375 -4.5152445 1.0245531 0.18849759 4.955265 -3.036728 11.768488 7.5899816 -0.66601026 6.6338186 2.7910223 8.772926 -1.1662651 0.23203439 5.0332236 -2.0898576 -1.787173 3.7469795 -3.5734577 3.6907144 2.142205 -5.6299005 2.8922627 4.6408553 1.5547822 0.33857793 -2.86127 1.1579276 4.2510676 -8.841191 0.1823682 -3.2740993 -3.2794263 -10.052845 3.302174 -0.5037285 3.3868923 -8.114978 -6.9290376 -4.562183 3.1984098 5.06045 -4.130622 4.3493767 3.8356001 4.0406327 1.3275778 -1.3369377 2.0547197 -0.8048785 5.3306766 -3.503843 0.3480206 5.219896 0.8847053 -2.327677 -2.4169927 5.879968 0.48238647 -8.453062 -2.3872173 2.764778 -0.973673 -2.1111493 -0.5630578 0.22023879 4.94786 -5.7889023 0.274714 -1.120741 0.68847936 8.160947 -5.2340693 0.18834746 3.794485 5.6429887 4.937671 5.598578 -0.08795929 -6.8983817 -2.8988836 4.2691164 -9.367474 11.588885 8.105466 -5.086093 4.683426 3.5824442 4.030798 -9.245124 10.164448 10.249931 0.69193256 1.6699123 -2.8742523 14.229338 5.2707233 -2.7410333 -1.1022007 2.412148 6.233488 13.261985 -7.033184 -2.4372613 10.494494 -6.537227 0.9288155 3.4096863 2.846133 -8.121311 1.7906312 1.6284188 1.0774786 11.923168 5.5324283 11.35474 -2.7972252 -12.486126 0.7246634 -5.5310054 -3.5754633 3.6006913 -5.6852064 14.623155 5.0921597 -8.85834 2.0501013 3.0715759 6.9478245 5.3365684 -0.9937105 -0.7974619 -1.1790286 10.726385 8.92169 -2.9591715 -5.6751513 -1.1332337 0.7002714 -6.115621 1.7419657 1.2660135 -2.0660079 -1.3109503 -2.6106846 3.233467 2.3151674 7.564867 6.2591534 1.5870407 1.3670453 -3.1427593 3.8206773 1.6188557 2.2844727 2.1014967 0.6807182 -3.9799657 -1.7857903 3.1753783 8.239291 0.5887518 -1.0175664 2.260632 0.96430016 1.6334419 4.9787045 0.86353135 -1.5405502 -2.270754 -0.70507383 -0.6816231 4.448961 -5.038058 -1.2297949 3.4065487 -1.207562 0.46386665 3.7465138 -3.052313 5.524313 -5.6876006 -3.7408137 -4.833657 2.2671268 -2.1186836 5.176915 -1.6822723 2.4866388 -2.7353625 -0.65365493 1.4781867 0.48183134 5.629346 -0.88365495 -5.7249846 -1.8092246 1.6024938 0.56417924 -1.0592618 -3.4792392 4.957071 -0.99595463 -0.35440582 -1.4256756 -4.4059978 0.4491892 5.3721895 3.2564285 -2.445249 4.3452797 0.886853 3.3688068 3.1803405 -9.283116 -0.62421656 0.36314562 -1.3919065 -5.5499787 1.7037792 -1.3400081 1.7106434 -0.25548545 4.508193 4.4376554 9.534369 -2.4638958 -0.7813716 0.987791 3.7509768 3.5102139 9.285933 5.4381585 -0.6592159 -3.5221367 1.6567341 2.0323596 -2.4839165 -0.35575074 0.3466577 -0.16502601 7.2843356 -4.228592 -1.9860069 -0.14805257 6.7197657 0.5732036 9.56857 -3.5733774 9.460394 -3.3739672 1.2425367 -11.023708 -1.8822315 -0.8093714 7.085858 3.610126	N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion is zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine.
54580211	-5.0924306 8.783601 3.3381271 -2.502438 0.6465679 -25.295015 -4.4204497 1.529947 11.732503 3.1496294 7.546394 -14.379 -9.397012 20.576702 12.09478 -1.9747683 10.359142 -7.5884495 -33.363247 15.733365 -8.265503 -17.48202 -8.286742 -10.594561 -6.5757394 1.2616589 -0.26703134 12.669292 -0.95139 -6.057458 2.4564512 -0.6841268 8.324732 10.707826 15.812285 4.154554 -4.2624345 10.324849 4.188746 -2.9454465 -10.385255 4.631092 -4.232331 -6.948882 2.386407 -2.5200741 7.6308947 0.60401225 2.9204326 24.287323 11.60992 -3.241241 10.396811 4.6451693 10.775318 2.8565037 -9.013297 2.7791815 -6.137318 -3.3680694 -0.8032605 -8.4982395 -3.0659368 5.76328 -4.7433553 -2.2286637 3.650403 5.2341847 -2.8763 -1.9062425 4.2251754 1.9675667 -7.213178 5.4232125 -2.1141958 -9.773537 -20.103642 21.926517 6.9079933 9.364315 -5.071404 -11.624434 -3.7788596 1.504495 5.6265492 -1.820451 6.0641136 -0.77014875 16.56367 -8.290407 -2.7446957 -8.388464 -0.70177 1.0964206 3.125581 -3.728644 9.194276 3.590975 -3.9313273 -1.9077798 6.7487426 -8.732145 -18.237955 -2.087276 13.107461 6.568644 0.27432883 -3.3273358 4.923717 1.8935227 -10.417548 3.943883 0.97996753 -2.8178265 20.341446 -12.425697 -3.6231596 2.0822184 12.076021 13.455402 13.840917 3.0945544 -15.635833 -5.584598 12.389655 -23.339338 17.605509 11.32765 -17.492197 8.196527 1.8937677 4.9162374 -16.97181 12.691309 29.374939 10.844588 3.3922415 -7.13966 15.2363205 19.592255 -11.421304 -2.1497443 1.1792554 8.571734 29.429037 -12.210003 -8.236722 12.791763 -15.605867 3.156253 17.603329 -0.4895373 -22.726995 5.488142 -5.525581 9.543006 21.102324 8.533406 16.160938 -12.547615 -17.413643 1.9326295 -8.460562 -4.8286943 16.342785 -5.0939097 34.313034 10.947193 -9.091798 -3.585757 7.4265018 11.40093 13.387124 -6.087979 -0.17545478 0.5525322 14.165115 10.25894 -6.4045963 2.9432 -5.5184283 -0.1550321 -17.34659 -4.103077 5.065188 -6.3009024 -2.5066202 -3.1047506 1.5118185 -0.2584637 10.669605 2.380246 2.9389894 6.6370687 -6.929337 5.683083 4.5145864 -1.4675318 -0.74640244 -1.1835316 3.253783 -8.592135 7.1512966 13.137881 3.3579721 -1.174235 -5.9599686 -1.3347569 3.8668845 8.755767 -1.5598049 4.2074456 -6.9889736 -3.101452 0.25691804 8.006978 -2.8604102 6.348281 2.9791622 -10.0542345 0.4413214 -10.797156 -5.939897 5.5233946 -8.5815115 -10.778017 1.6609159 -1.3969495 7.3934593 -3.2384284 4.4574094 11.620871 5.2860827 -1.004331 -7.5235248 -0.96283513 7.6534047 0.6898682 -11.7666645 -6.8495054 -2.7155886 -9.362453 -6.222766 -1.3357944 9.725698 0.79456973 5.1652827 -6.4215097 -4.8569894 0.15320586 2.7290397 8.828118 -0.4940861 4.4148273 2.3741417 6.896055 2.4767306 -19.042562 -3.5161047 -3.9800587 -7.8190317 -10.520773 -2.412886 5.64333 -6.6768875 -3.5617023 4.7354655 3.4135723 7.368027 4.521465 5.7148714 -2.8110337 -0.15575744 12.208159 23.45973 11.49652 4.664428 -0.7820619 8.606865 2.9355404 -8.542632 -10.888187 -5.625503 6.1896815 14.123692 -12.478595 -1.0164185 -4.0244765 18.190813 5.4229736 2.8497012 -2.9753006 22.945614 -3.479382 7.069934 -15.503551 0.44224393 -5.285782 8.904327 8.312003	3-O-methylquercetin 7-O-beta-glucopyranosyl-4'-O-beta-D-glucopyranoside is a glycosyloxyflavone that is 3-O-methylquercetin attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a 3',4',5,7-tetrahydroxy-3-methoxyflavone.
70678883	-5.3968983 7.402231 3.8980067 -1.4590001 0.32434097 -24.387484 3.4816494 -1.2284753 14.452192 6.2215834 -0.042749017 -5.6891637 -11.747252 6.6155424 6.221845 -2.7562392 7.092499 -12.129646 -29.00367 13.589233 -7.570567 -20.66683 -14.193691 -6.034282 -10.062441 2.4614613 3.983591 8.004376 2.137445 -8.688743 3.6626873 -3.0265799 3.4932566 11.294531 20.421427 1.1055765 -6.8008385 12.812895 3.3255732 0.7939034 -12.67666 6.1046767 -2.1208408 0.9079571 -4.197803 -0.88033044 -1.1999688 8.98486 -1.2842925 26.617256 9.422594 -4.0389004 13.331494 2.4292831 20.030958 0.14541481 -4.9083924 13.520391 -4.4579296 -2.876123 6.4846587 -8.686964 2.6440046 6.617712 -8.936908 1.1865844 6.9179153 5.2798142 -0.61564106 -9.0155525 1.2154992 5.564328 -15.894303 4.753091 -0.834726 -8.804015 -22.733616 12.886601 0.30778202 3.4270492 -14.337151 -9.153931 -7.650529 4.576765 7.881805 -4.233002 10.703966 2.626561 10.71581 -3.5918012 -2.672823 0.6761173 -0.36493322 6.4138246 -3.4249983 -4.775187 11.200069 3.4075303 0.5077528 -5.072641 12.844191 -1.901135 -17.353882 -0.9662894 11.466363 4.4481616 -3.44689 0.9185797 1.6279923 7.711926 -10.581786 7.364082 3.345773 -1.9489641 17.867601 -12.524197 -4.164613 8.04049 12.364871 10.3040285 10.655378 4.3380466 -12.723384 -4.9645114 9.517363 -23.883202 21.934328 10.553905 -15.775523 10.883792 0.37740508 6.712727 -17.958855 22.457985 25.91137 4.7609196 5.1616096 -4.747712 21.864185 17.759607 -9.564469 -1.0528808 3.7143002 6.2699833 26.91992 -10.66955 -9.441793 20.872515 -16.356115 1.7670325 9.4965315 5.2195272 -12.777259 6.351548 0.8968009 5.029031 23.251648 12.125946 25.410208 -6.3077497 -24.037815 1.3063923 -11.773841 -1.0576859 7.241227 -3.5501828 33.76268 10.991888 -15.655371 -0.102524124 10.421558 14.982522 10.26563 -1.2024548 -4.320838 -0.43570036 17.47503 17.808596 -4.670544 -3.6499183 -12.975261 2.3961287 -12.507855 0.9208922 0.8435043 -4.5761213 1.941774 -8.969344 4.818256 -0.5058658 9.0394125 6.6396656 4.0660396 7.8433256 1.6517999 8.109597 2.9276946 1.5430639 3.2609553 3.0909214 0.2704029 -2.4929245 6.7000422 17.402687 5.5603743 -0.90047944 -1.4983773 1.1405053 -0.2001329 9.164181 2.4871461 -3.5003593 -8.449371 -4.4799194 -6.078664 11.069074 -2.9474175 0.0034445971 5.663075 -6.3753104 -2.1851954 0.6481505 -2.2257564 12.1686535 -5.7336407 -11.199427 -11.81996 5.029304 4.440865 7.1525607 -0.6331775 3.0795634 2.0183651 1.2292013 -2.7995813 2.1580074 11.759022 -1.4697332 -17.66636 -8.099507 -3.3520598 -0.2367399 -0.8618948 -4.096061 10.053236 2.7609987 2.8605733 -8.469518 -3.9249692 -3.3179789 5.174809 4.45755 -7.78118 8.067672 6.91961 9.847475 0.9728511 -17.465977 -7.014036 5.077159 -8.409211 -7.892104 2.06384 -2.2695663 2.1843991 -4.042692 8.37514 8.035787 13.980391 -3.3528621 1.4689887 -0.52009434 2.4779596 2.1535993 18.186203 16.177216 -3.0475502 -7.9820223 9.364214 8.84831 -1.665309 -2.368566 4.3408413 1.542016 12.079101 -11.4085245 -7.0925183 -4.286288 15.41053 4.27284 8.000145 -8.870533 21.791098 -3.1583505 4.429493 -20.462107 -3.6375332 -4.46809 10.540483 4.9991617	Alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-D-GlcpNAc is a linear amino trisaccharide consisting of alpha-L-fucose,N-acetyl-beta-D-galactosamine and N-acetyl-D-glucosamine residues joined in sequence by (1->3)- and (1->4)-linkages respectively. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
9927988	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246043 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141628 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627034 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299088 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675126 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426897 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320284 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020584 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227595 7.0120735 2.2120364 -1.2849002 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412395 0.07725111 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Alpha-D-Galp-(1->4)-D-Glcp is a glycosylglucose that is D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactoside. It is a glycosylglucose and an alpha-D-galactoside.
262800	2.3006804 2.774743 -1.9090188 -1.9104381 -3.4505105 -0.9876511 -2.2003343 -0.30103683 0.8044852 4.5689006 2.521144 -1.4669881 -0.43091744 5.1841288 0.1974097 -0.20598546 6.248128 -1.4139137 -3.2219596 1.92949 -1.5440581 -4.765047 -5.291377 -0.7961974 -3.1931825 -0.8618247 0.79873705 6.407118 -0.15277857 -2.0525844 0.19583043 0.34901103 -0.68959194 1.7774702 4.332472 -0.14989972 -0.7468152 2.804765 -2.2372823 -0.46688503 -1.1854936 1.9255359 5.4009414 -0.9692464 0.11607608 -0.85804224 0.5555339 -1.297807 -1.4140474 1.6087613 3.0584614 -2.8577626 1.6900128 0.46484172 1.1087723 3.971687 -0.548276 2.930144 -0.4947513 0.13170077 2.8243687 -0.979601 -1.9372615 5.4247594 -1.7706506 0.05594194 0.77603793 1.5473886 1.0446485 -0.4204871 -0.787213 1.9824826 -3.0727987 -0.95951414 2.1662164 -1.981306 -2.1802845 3.9416492 2.8559246 2.3819172 -2.9410958 -1.0800142 -0.19977118 3.7412627 1.1824578 -2.8307307 1.2839944 -2.1745193 5.574913 -2.565109 0.7753527 0.53366995 -1.3213308 2.2178025 -2.4673655 1.813986 -0.2924773 -0.060349256 -1.9252678 -0.65934753 1.4855888 -4.802486 -4.6040025 -0.32358295 2.7477784 1.5480092 -3.5395317 -3.3786478 -1.5797348 3.9084692 -2.594874 0.41629633 0.84684896 0.350528 2.7064927 -2.9943953 0.36696923 -0.8835501 2.119724 3.56752 0.34605068 1.2524668 -0.7751659 -1.1032033 2.9465363 -4.705393 3.796392 0.97161317 -1.4245353 3.5212905 1.3359257 0.5684431 -5.8499093 1.7566569 5.537359 1.3682921 1.7669982 2.4164677 4.9658914 4.2518544 -2.8386042 -1.004796 -1.0339426 2.843079 0.00896734 -3.7862182 -2.7416983 1.8767893 -2.67748 0.267537 -2.4280732 -0.29079548 -3.7469382 1.951227 2.541081 -1.4394753 1.953404 2.4426696 2.4591188 -2.1896918 -2.8056283 1.259147 -2.8513424 -2.5817356 -4.348082 -0.9761923 3.5752516 1.7718024 -2.9582987 -0.9894692 -0.6025972 1.7778889 0.5883914 0.3741672 -1.3403426 -1.3431964 0.88830155 3.5910003 -0.3606935 1.8312495 -0.110256255 1.4818699 -3.2947104 -0.28301153 2.5050528 -0.9325222 -3.9911788 1.2958732 0.7890657 0.51966876 3.2222705 3.0982044 2.0604064 -2.3739848 0.7735888 0.78047806 4.0254087 -0.10851057 1.1463028 2.0447345 0.4158727 -0.7906294 2.0669937 3.5253205 1.0773194 1.5287514 2.275759 -0.76875854 1.5450199 2.7146337 0.7003378 0.631429 -1.7603316 -2.5011199 1.637159 0.6463633 0.017186485 -2.177287 0.36275867 1.3253675 1.7141277 0.3679787 -1.5612723 0.6795054 -1.8657862 -2.122385 -0.7952923 1.0890148 -0.53299665 1.6017147 -0.54084814 0.011205435 2.4955037 -2.307795 0.97817457 2.10396 0.28809667 -0.34741873 -1.051588 -4.3138313 -0.6811561 -0.24944168 -2.1638598 -0.4476821 -2.8998609 -1.1065671 -0.32436877 2.3022957 -0.69093996 -2.098143 1.3938954 1.1167345 -0.3718702 1.043951 -0.06946437 1.8601304 2.8666737 -2.1021504 1.8284069 0.33641326 -3.25146 -0.66258085 -3.1392817 -0.7851147 -4.0420384 -1.0693673 1.2677659 -0.12879193 2.0380292 -1.1556604 -1.0016028 -0.596612 -1.2079743 4.3079796 1.7111484 -2.3698685 -0.9655139 0.8436088 -1.4563276 -3.0426607 -7.0016837 -1.5702384 -1.9372853 0.8935078 -0.30512464 -4.444283 -4.340852 -0.053118125 4.672408 2.5169854 1.6542263 -1.6660533 5.902588 1.3030568 -2.5746846 -5.564282 1.4436475 -1.0108933 1.1682738 3.2490356	1-hydroxylimonen-2-one is a limonene monoterpenoid that consists of cyclohexanone bearing hydroxy and methyl substituents at position 2 as well as an isopropenyl substituent at position 5. It is a limonene monoterpenoid and a tertiary alpha-hydroxy ketone.
145343771	1.4859898 7.3122773 -3.1599882 -4.047471 -2.286775 -5.863385 -5.1691175 4.1569624 -7.2426076 3.1768143 5.6248493 -7.9329834 0.73811793 5.94361 -1.2980827 -1.9719052 6.4138503 2.121873 -9.085709 6.7670527 -9.9427 -2.2313836 -5.2052717 -6.493029 -5.1936207 0.50562716 3.3697557 11.181742 -3.9410903 -4.854987 0.50838935 -2.6909661 2.1842966 7.2321615 6.933906 3.8122284 0.5047232 1.9627142 -1.6254479 4.9138975 -3.4522035 0.9916035 3.3935778 -0.83287984 -5.1841326 -2.2487853 6.5062037 -1.0403924 -3.6374388 5.048655 8.35715 1.3879845 1.8606691 3.8923988 -0.44364098 0.585876 0.83418524 0.027474523 -5.496926 0.100832134 0.9917145 -1.9872466 1.6510152 5.336451 -4.6838307 4.214551 2.9046245 5.6824017 2.6567352 -2.2850986 -0.5733194 5.973592 -4.197174 -2.595778 -0.25587776 -3.4945467 -4.6596055 9.037629 6.8199244 10.819342 -6.2310514 -6.735369 -0.34151375 8.382583 4.2043366 -6.668768 2.2749944 -2.1923761 13.215388 -4.9532247 0.531398 -2.855009 -3.4612699 5.2202897 -3.7203145 6.2553244 -3.4889355 -3.0058563 -7.820692 1.9597098 -0.8961862 -4.9752855 -10.301907 -4.2930403 6.9107842 -0.8017085 -3.9085894 -5.1369996 -3.1471417 8.326961 -6.793727 -5.748579 -3.8311996 1.5237848 8.997559 -6.106346 2.8996546 2.2039416 5.2179995 9.677293 1.3044804 0.18752536 -9.963167 -3.9164617 11.434626 -11.85915 13.793892 9.028673 0.40384203 6.3410378 11.367995 0.73407763 -13.987898 8.696355 11.471449 -0.06991473 1.948531 -3.4138613 6.919487 7.749945 -1.3176581 -4.886167 2.1097882 11.150802 9.521165 -5.5093436 -3.2067094 8.809861 -6.4233956 0.2096565 2.8786314 -0.6065175 -12.86211 1.8456303 0.37812608 -4.2089252 8.10616 0.6628234 5.0130816 -8.341295 -8.245667 0.8661103 -10.908035 -6.2461734 1.375627 -9.476058 13.211708 5.609795 -3.576444 -5.5802555 -7.6878357 1.8611271 6.409095 -3.37744 0.87597847 -4.6231623 3.8334277 7.841327 -8.107249 -4.232757 8.336203 0.3051238 -5.7744694 2.9192388 8.895236 -1.4447017 -2.5074432 1.535418 2.3391058 3.7915487 11.411224 5.351067 4.976119 -6.8264966 -7.830109 2.5171123 5.5028234 0.4091143 0.5116667 0.43880546 0.8503315 -9.088938 5.0219088 7.853434 2.628077 4.682072 3.6589735 0.4495047 4.604767 7.5252204 2.1830392 2.7838302 1.3911939 -1.2364744 8.909927 2.2533135 -2.5478232 -4.8800774 -3.3428752 0.43184862 5.6440516 -6.0454493 -8.031631 -3.6028569 -8.24695 -1.6442195 0.5020017 -3.706537 -5.302107 2.7328105 -4.0369377 1.6911656 0.68049824 -0.4176026 0.8088857 2.8415298 2.2902958 1.3260864 1.91044 -2.6265163 1.0029631 -8.341867 -5.446326 -0.96806324 -1.5987293 -3.1112018 3.5692172 2.3298976 -6.5562997 3.9907174 9.488327 6.059738 4.3389688 3.8826551 -7.2359514 3.7197948 9.040684 -8.961849 2.1233842 -4.9106326 -3.6623483 -3.6979 -7.7459407 1.1134807 -9.497061 -1.7959778 -0.11534584 1.2243811 9.679504 4.006777 0.4270147 -2.8182008 -1.4668565 8.16306 11.269696 -6.719004 0.1947794 1.3666407 -2.7972112 -5.5877132 -13.345349 -7.393867 -6.2974696 6.9753513 6.753367 -6.72984 -2.1948152 -1.9961425 9.280766 -0.08748253 5.170673 -2.4292347 10.73645 -3.796226 -0.33883253 -7.22283 1.7492591 -2.947087 0.86856043 6.0798182	N-[(2S)-3-cyclohexyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]-1H-indole-2-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is an indolecarboxamide, a member of pyrrolidin-2-ones, an aldehyde, a secondary carboxamide and an oligopeptide.
36687778	-0.39397052 4.3592563 0.92206824 -4.251268 3.3945894 -4.163493 -6.8674493 4.4184465 -6.315861 4.563365 4.366057 -4.3602037 1.4533958 3.7097962 2.423538 -5.029678 1.0775949 2.3646164 -5.6648874 2.6621137 -5.0770617 -0.36168814 -2.328975 -8.351599 0.7534052 1.9420884 -1.0719082 6.436072 -2.9170194 -4.81629 -1.5729628 -3.7345376 -0.91398895 1.3087924 1.0401907 4.0664306 2.6395001 6.6184793 -2.489872 0.82255787 -4.6464753 -2.787656 3.5418136 -3.5373685 -5.678824 -2.412398 5.5098667 -2.366856 -1.2950144 3.1423597 6.527141 0.25565434 4.102262 2.4636998 -2.4586422 -3.9993682 -1.5887414 -5.126988 -5.0348344 0.6554422 -0.57804114 -1.9472917 -0.3832454 5.491281 3.6226013 3.1093018 -3.6451912 -2.3210454 -0.27432576 2.5739932 -2.1871154 0.77825415 -3.4350936 2.542864 -1.3502413 -0.699808 -0.31869215 5.059976 3.4393525 6.074993 1.7683089 -0.9009904 2.6877995 1.2717261 -3.6169558 -1.649827 4.346801 -1.9550433 6.920109 -0.9935015 -0.197101 -1.3758146 1.7716638 -1.390274 0.07234013 0.5249707 -2.159246 1.0886651 -3.2847233 1.6031957 -0.55569947 -0.34236208 -4.0001054 -1.6192318 -0.7617362 3.3625793 3.2725213 -3.941456 1.856073 3.0696206 -1.7365681 -3.6828816 -7.581539 -2.9561756 4.9928465 -2.7543354 5.2973466 2.1398206 -0.0068437755 5.9843025 4.0974226 0.19143091 -5.483545 0.26060158 7.5911784 -9.909402 4.2175784 4.6473403 3.2087624 1.3692391 8.897799 -2.7551122 -5.948644 3.3496566 4.9021983 2.5330987 -0.31633934 -2.7607913 3.3911808 2.0432172 -4.905707 1.2843777 0.5124934 2.090747 8.792263 -7.11925 -0.60506064 3.4200087 -7.3699346 3.850017 9.283593 -6.213404 -11.028369 0.94365215 -4.001958 0.41647208 2.642682 1.315772 5.278203 -5.657796 -3.1194456 -0.19253518 -5.018031 -4.264243 6.67526 0.2233656 8.0915785 5.17384 -3.3189049 0.09234257 1.4369546 0.858162 4.7019777 0.7146961 2.1326993 -4.840433 6.9087977 0.2748338 -10.5235615 -5.1450424 7.768032 1.5297711 -4.4481587 -1.80725 4.353777 0.9043053 -6.186332 4.102247 -0.6769192 2.0510237 5.7699704 1.0750518 -4.074749 -0.61211205 -3.584486 -1.0962194 1.3462063 2.6278615 1.5627494 1.370747 -1.7139904 -9.271648 2.0669014 3.160101 0.1587175 -2.182098 0.8524855 -1.0860845 3.5147762 2.5858138 -2.7494953 5.5254397 4.579637 -2.3362617 2.5614877 -0.14368361 -5.0426207 1.344229 1.0948915 -4.112225 2.0077598 -6.091636 -5.7903876 -0.7947149 -10.856792 0.9745863 3.6516697 -1.8817407 -0.2609628 -1.859582 1.6313238 6.196529 1.4327066 -2.1152086 -1.1455967 -0.047197677 1.5539834 -0.86252946 0.531677 1.8742018 0.7689824 -3.8196385 -0.7529691 -1.0386971 -0.4126479 -2.1105814 3.1768641 -0.47526452 -5.44269 3.8749876 3.6239605 6.349165 3.9326725 -1.2451252 -2.85203 -1.8413746 5.271225 -5.6475253 -1.3668296 -6.6023884 0.59974885 -1.688133 -6.1363983 -0.4810537 -2.377404 -1.3420551 -2.1104512 -0.8562908 4.1788087 4.358564 0.8556711 -3.9513032 2.9604506 6.597817 9.125025 -2.4953525 1.0085406 3.9042556 0.011613339 -2.64793 -6.085068 -7.989909 -6.777516 4.2403173 5.972594 -0.42203954 5.98313 -1.1618255 5.6874723 0.16030881 3.119137 2.5896235 6.013407 -3.1927147 3.374313 -5.394469 2.437395 1.5233616 1.3431573 5.2576256	Alverine(1+) is an ammonium ion resulting from the protonation of the nitrogen of alvarine. It is a conjugate acid of an alverine.
6441048	-4.109964 3.7510777 -1.233657 -0.6637855 -1.2482831 -8.326916 -7.7708282 -2.5005078 -2.3885074 3.1958718 11.207613 -9.41095 1.966449 14.729562 7.5348754 0.111855924 5.0085483 0.23830709 -13.177111 7.788707 -2.1935177 -3.2824237 1.4915754 -6.2307286 -3.4307687 0.65577525 -0.35591057 12.411617 -1.2180066 -2.161993 4.3252683 -2.8307886 3.821508 5.784443 3.8694756 3.1562366 1.5928308 2.6108747 0.6244342 -3.1903977 -0.8293662 4.4745936 -1.7827525 -7.8963437 4.859732 -9.8541765 6.442084 -7.3492846 3.74267 4.0448947 7.3043118 -3.356193 4.392035 2.593163 0.9951354 2.1696782 -6.0867596 -1.7923975 -3.3289618 -2.3094287 -3.9972398 -0.98954606 -5.3718195 7.2001038 1.4664621 -4.0656343 2.604992 1.9284595 2.6766856 0.3091485 1.4665508 0.18546051 -2.4591427 1.8374785 -1.0306218 -3.1462412 -10.927924 12.800459 8.593161 8.155884 0.08851479 -3.1515167 0.34679782 0.980105 2.1690958 -3.2403135 -4.4540954 -6.8729515 12.869068 -4.005487 -3.2146533 -4.6503296 2.462142 -0.39473855 1.4589044 1.6423955 3.1285431 1.7750201 -0.9656352 -1.3261985 1.7159314 -9.378825 -6.772345 -1.7035605 3.5716822 5.1604295 0.6249824 -9.605998 3.489799 2.083412 -3.6367316 -1.9445144 -6.2180963 -4.035456 7.757715 -3.54162 0.8464943 1.3575218 2.41814 4.3544292 5.448596 -0.046845708 -1.022222 -0.26486748 9.191289 -12.8651905 8.95902 4.4951463 -6.154338 4.0519385 2.54529 0.401391 -9.843487 2.4560087 10.1372595 5.123817 -0.55318815 -2.2947283 3.6425488 9.268358 -4.1218395 -0.35138217 -2.469511 2.4917707 9.181125 -9.436979 -2.1949472 1.2170069 -6.79026 2.1648562 5.238691 -2.5592458 -14.817798 4.7953153 -1.2321545 2.727072 5.417215 0.037978753 4.0162387 -9.713796 -6.9903173 1.6208544 -1.1163894 -2.4269607 10.079096 -1.4747756 8.983027 8.845593 -5.0403194 -4.0163584 1.4127438 4.578625 5.0598187 -0.39205208 1.4614799 -2.524729 3.672736 4.240893 -4.2202168 1.4719224 3.1469345 0.08585145 -7.8897114 -5.6615067 4.1802673 -3.9969852 -7.3768015 1.5882725 1.0410511 1.6097875 1.4326844 -1.7697808 2.7807174 -0.14679554 -1.9884095 0.12416454 4.949236 -4.7857924 1.981216 1.6613878 5.429123 -4.0041976 3.085242 4.599823 1.1976444 -0.16841352 -2.9598527 -2.6374679 5.1089773 2.6045678 -2.5835652 4.4377384 2.1633794 -4.5188675 3.9229455 2.0662181 1.1989212 3.7894514 -0.1681405 -2.6156106 5.2480135 -8.116444 -6.180938 0.28877357 -6.1385946 -2.640056 5.0450654 -1.9759218 0.56736714 -2.6447134 5.2102475 10.591063 2.3010175 -3.8355396 -1.8286898 -0.2449457 -3.676843 -0.10322292 -2.1843367 -3.331679 -1.4743031 -4.842188 -2.6436164 -0.7028425 0.533501 -0.23249754 2.1983209 -0.8490184 -3.386557 0.11909138 0.30699474 6.7886243 4.8635325 1.5100142 -2.673448 -0.5710654 2.814016 -5.7412934 -0.6558978 -4.123145 -3.0051363 -5.455397 -6.2141333 1.9791656 -7.7264376 1.2561002 -1.3075078 1.1047058 0.54129237 4.9634986 1.6121076 -7.288311 1.6093105 6.853119 7.531026 -3.5925527 5.0446773 7.314698 3.6725752 -0.906954 -13.117296 -4.1186914 -8.314774 9.291793 6.9674916 -3.918617 3.631684 -1.0154207 7.163645 1.0941296 -0.5650669 1.5481361 8.415699 -2.6659026 2.8936243 -4.479186 -0.38286775 -2.6339219 0.8278634 7.7234354	Acuminatin is a neolignan that is 5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran carrying additional 3,4-dimethoxyphenyl, methyl and methoxy substituents at positions 2, 3 and 7 respectively. It has a role as a plant metabolite and a fungal metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a ring assembly, an olefinic compound and a neolignan.
9543050	5.7320385 21.267284 3.7767422 -6.2558722 5.466844 -26.232555 -2.86027 14.693963 5.262478 13.316062 16.200623 -13.754943 0.32557514 9.114649 6.605192 -8.185671 9.269264 -1.2102752 -34.10258 16.40608 -18.668207 -18.109413 -19.167934 -16.710321 -17.199919 6.295252 5.444085 18.801435 -7.6691875 -14.817568 -1.092926 0.30773556 4.073399 16.626701 20.470297 8.886544 4.8576016 18.248507 1.5868999 3.8065119 -12.328517 2.2958767 -5.416594 -7.7420144 -19.050888 0.744481 7.530235 -0.23843542 -3.1780589 9.463988 20.635649 -0.14716619 11.461738 11.843706 17.96986 -4.22948 1.6361169 0.20629881 -7.730047 -13.629366 4.800226 -11.493577 11.448172 16.795864 -7.210165 -0.15366842 6.575479 2.8177457 5.9991775 2.468589 2.414069 8.809067 -21.66222 8.4130945 -1.1295369 2.3569427 -19.862 9.793846 6.1180377 7.552958 -8.508304 -10.238708 -0.91228235 10.090641 2.5862355 -3.543634 9.602051 6.4200783 15.731729 -10.819059 -4.9472594 -2.2580025 7.7454677 5.03732 -6.8004513 -1.0064086 14.13329 -3.8111749 4.0504365 2.2178183 10.560076 7.7785177 -12.540723 -2.8293715 -0.50668514 -2.6150734 0.62461823 -0.54018706 6.971502 21.466526 -17.418808 -5.0434885 -13.010912 -4.0172286 13.458006 -3.2068038 -3.9265654 3.710283 12.814748 14.054617 16.81713 -1.9542094 -23.68248 -0.9430343 12.07459 -21.919104 29.41303 15.615179 -5.793059 20.629595 12.395734 0.96358466 -18.85766 19.540771 27.397287 0.36929673 7.7248497 -0.3940029 28.554121 17.637228 -0.28251946 -5.2783194 4.9766526 17.202446 27.723272 -24.13491 -7.998292 26.548935 -23.351826 3.594756 15.771775 -0.33633667 -24.243116 3.9769206 -6.794037 5.742304 19.562193 20.700022 24.598196 -13.068074 -15.6537485 1.87396 -21.270878 -9.397987 8.570798 -12.070164 31.68159 12.5486765 -16.06592 -2.8529756 5.849299 12.003109 13.293208 -5.834572 1.4773327 -5.895725 25.31131 9.59992 -1.484417 -2.734994 2.2355633 -4.0507894 -8.348321 -1.4268118 15.769301 1.8284541 -3.24808 -4.926228 1.9339485 -2.0287118 17.264275 11.1502075 5.324247 -5.5373306 -4.3552155 9.322204 5.4607153 -4.1947575 -1.9998848 -2.3862762 -8.189337 -9.816109 12.326697 16.343565 2.030243 2.99218 3.445375 -4.4189825 12.852141 12.745507 5.0713196 5.737694 1.227679 3.1173587 3.6819081 11.551283 -6.1176043 6.9011226 12.925166 -1.0074382 -3.6767566 -6.886152 -9.485607 9.407546 -16.336252 -9.099265 -6.343279 2.9057512 1.4280739 -1.857556 0.39601457 12.909732 -7.1961093 -5.5639935 -1.3103236 1.4826742 17.400738 -4.6743054 -5.2942867 -6.3922772 5.802778 0.31948623 -2.4921749 -5.066457 11.580626 -3.039115 0.40110683 -8.6221285 -4.666185 -1.0397176 15.629698 8.513163 4.3661118 1.0524358 -2.7425618 7.6129184 6.2510796 -20.52251 -5.3280125 -3.54147 -3.1091294 -10.543208 -5.363207 -2.6352606 4.745861 -3.4081247 11.262757 3.1915293 8.930809 -7.4916778 -0.64431846 6.678449 13.842883 -1.2146711 21.378408 6.4633894 -3.7493372 -12.368149 -1.096568 1.890599 0.225963 -4.414801 -7.2688785 1.0783011 11.586934 -9.972486 0.06830866 -6.327259 9.598732 -5.121393 14.776738 -5.712896 14.8047695 -6.1528306 2.0580366 -16.918081 -2.7215304 8.22035 7.954034 7.5014544	Trans-4-carboxybut-2-enoyl-CoA is the S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-glutaconic acid. It is a conjugate acid of a trans-4-carboxybut-2-enoyl-CoA(5-).
442439	-3.4358902 10.359721 0.84034204 -2.022695 0.48628446 -23.303173 -3.5566537 -0.5017757 9.076685 3.9658728 6.2279367 -10.763261 -7.7085156 18.851936 10.226079 -0.78935087 10.033436 -5.511797 -30.112259 14.495524 -7.1397443 -17.056267 -7.8876014 -8.587462 -7.5883675 2.6923325 0.4622646 13.854187 0.03490493 -5.5316067 3.1314852 -1.7427254 6.914345 11.552189 15.050982 2.0788505 -2.9597247 9.622649 0.38955894 -4.1052866 -10.777841 5.7966533 -1.6680777 -5.9585967 1.3038596 -5.967593 6.641732 -0.6857386 2.1716614 21.517202 10.842705 -3.5719543 11.193513 2.6414485 10.756201 4.070703 -9.61205 4.0454426 -6.1397786 -2.0779724 0.15196477 -6.858292 -4.484819 7.233053 -4.4038315 -3.7184117 4.4209776 6.4034963 -1.862993 -3.0029297 3.013991 3.2009444 -7.088379 5.0487585 -0.002855353 -9.34505 -20.456985 19.411085 6.971087 8.746366 -5.5892234 -9.706639 -3.334043 1.5970168 4.896164 -3.7042966 4.53727 -3.8530736 15.179431 -7.4401383 -2.7792113 -6.2922344 -1.4671304 1.9537627 0.7235825 -1.4829783 7.7979765 3.8128324 -2.5356665 -3.404057 7.5294986 -10.327775 -17.464474 -1.8395854 13.592905 7.037593 -1.7253615 -4.953272 2.8966026 3.04322 -9.3970585 2.501129 1.0812554 -3.020089 19.359543 -11.79805 -1.9389509 1.6493113 10.596506 11.117292 11.983093 2.8709311 -13.160035 -4.675397 12.90005 -23.732615 18.321245 9.870277 -15.472707 8.673908 1.2748085 3.3810182 -16.998085 11.76298 27.483812 10.320401 3.7380342 -5.0636344 12.890086 19.003586 -10.129346 -1.4841362 1.2293938 6.7254524 24.576216 -10.510526 -8.681428 11.848217 -15.961541 4.1177187 15.063345 0.046157945 -20.67902 5.654221 -3.646791 6.6697283 20.011328 6.7317185 13.229839 -12.195576 -16.881754 2.667585 -7.3464966 -3.1613321 11.26249 -4.3148727 31.625822 10.748746 -10.700262 -6.1897883 5.279095 10.650675 11.284504 -4.2088056 -0.82744527 -0.9664886 10.734045 10.293707 -5.285079 4.113732 -5.6426353 0.53794336 -16.913029 -4.2943716 4.0386834 -6.1922035 -2.560756 -3.9397564 2.1589081 0.29019722 7.132683 2.4217763 3.7718537 5.898476 -5.463941 4.5100994 5.8686767 -2.5228887 0.67266774 0.9380028 4.4555135 -8.472651 7.368221 14.175362 4.867783 0.12789428 -5.730171 -1.2151093 3.9986324 7.9455686 0.3104501 3.0646317 -6.2664986 -5.9972305 -0.47679344 7.5007777 -0.7774169 4.3039093 2.1830432 -8.08801 2.6082294 -10.766231 -4.6461153 5.968342 -7.980554 -10.926705 -1.7219925 -0.8840391 5.70149 -1.3164641 5.1310277 9.897377 6.529948 -0.8916547 -6.327246 -0.02831711 5.87587 0.3748485 -10.434901 -8.612375 -3.339087 -8.453305 -7.0954103 -1.2461196 7.9808846 0.31629336 3.8743255 -5.722343 -3.202209 -2.6012123 4.1194973 9.829075 -1.9990284 6.1291094 1.9254625 6.968268 3.009938 -17.228786 -4.5217705 -0.73779565 -8.6315775 -8.947804 -3.2661889 2.7043982 -6.573316 -2.5509677 4.7409377 3.6605067 7.460561 3.7157805 4.1544833 -3.909893 0.8693126 9.873337 20.166021 8.066535 3.5713358 -0.27675185 7.251878 3.890478 -10.76178 -9.966997 -4.936635 7.540358 13.220172 -12.319573 -2.9129298 -5.0327344 18.327412 4.1132116 1.42398 -3.6417844 21.611332 -2.7933512 5.076339 -15.873352 1.2775817 -7.0075665 7.5039725 8.66493	Neohesperidin is a flavanone glycoside that is hesperitin having an 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has a role as an antineoplastic agent and a plant metabolite. It is a neohesperidoside, a disaccharide derivative, a dihydroxyflavanone, a member of 3'-hydroxyflavanones, a monomethoxyflavanone, a flavanone glycoside and a member of 4'-methoxyflavanones. It derives from a hesperetin.
61460	1.8834282 2.5296357 -1.5667342 1.4768242 -2.7470713 0.054396212 3.0815504 -1.2378969 -0.15129963 3.0462725 5.2008724 -3.5473645 -0.43991846 0.20884818 0.05502504 -4.7893744 -1.5141001 -2.34951 -3.1756384 2.7407308 -3.354593 1.5215228 -2.3989255 2.4788218 -2.162749 0.86102724 -1.1296886 -2.2543006 -0.06169422 -2.2256043 -1.8452966 -1.5547171 1.3608139 1.9442773 2.129642 -0.28179657 -0.42501932 1.8463231 2.1682427 6.760415 -2.6424887 -3.274851 -4.3010325 0.9495186 1.5437019 3.4553182 4.743951 -5.849956 -5.980432 -3.434739 5.115059 0.8580492 3.4911041 3.773865 4.863724 3.9847443 -0.1170036 1.5569298 -3.657789 -0.51320654 6.1594973 -2.1632795 0.5820214 -0.54825723 -1.3766729 2.2598019 1.9450117 5.1505895 -3.6332676 0.25986868 1.3043052 -2.331857 -5.468451 -1.467818 0.3606355 -2.6663165 0.91265744 -3.0596466 5.2147636 1.9310509 -0.9890607 -4.097258 -5.740345 2.5421817 -1.8609514 -4.751204 1.6325682 4.56197 2.051556 4.2436323 -0.5903882 -2.6777737 -3.675732 0.41283506 -4.119506 3.5257783 6.174642 -1.4978803 0.71348965 0.5516859 5.497623 -2.0790534 -4.4845977 0.30627102 -0.9450788 -3.1140518 0.8496424 4.429389 2.4012723 -1.0724113 -4.2458477 3.3498945 4.781631 0.18325841 2.8263369 1.8881731 -1.7435906 -5.804066 -0.88253117 -0.45480567 4.1796207 -3.3048065 -3.9915974 -0.86116666 -1.7584515 0.5751133 1.9184438 1.2402855 -1.1000533 1.3304521 -0.73033345 1.6678244 -0.42545247 -1.543946 0.96351403 -1.6931943 6.204043 -1.7983534 2.155703 -1.8545774 -1.3566283 0.17105281 1.2744684 0.56999207 3.796671 1.2291038 -2.136518 3.2921946 1.8771763 -0.74685645 1.3900092 -2.1394882 -3.5815103 -0.6407372 -0.36476958 2.1401794 4.535031 -0.13563305 -2.720419 3.8481705 1.0087098 0.35285917 -3.6887927 3.0273645 3.1442127 -4.490689 5.201528 1.6312813 -2.7200391 -0.7077891 0.9777397 -1.0961745 1.7726941 0.2225141 1.6918263 -0.16678126 4.441748 3.1775208 1.6399608 -2.2087545 -0.6000398 0.8065843 -0.8444335 -3.6723928 -1.75375 0.48569307 -3.5539 1.875876 6.6781683 -0.84258 2.9146473 4.712731 0.8107718 2.181752 -3.9045072 1.9897308 5.1176987 -1.1266599 1.5283587 0.57265425 -1.8801576 -3.5352576 3.4451835 5.447447 -0.26193506 -0.843465 1.9848285 2.2001648 3.8944583 5.604186 -3.0244503 4.1894584 0.63240683 1.3473715 2.9090192 -1.0764534 -2.8334012 2.8687499 1.823115 0.90734804 0.6564475 -7.4938107 1.2284863 4.2257524 -2.253177 -5.0124593 1.3646723 -3.3747382 2.8837497 -0.548842 3.7316632 5.29879 0.91063535 5.2153654 1.7479981 0.7465607 -1.6008395 0.66764235 1.0253212 0.18179396 3.6393378 -4.822797 -5.0620985 1.9093306 0.2738846 -2.053453 2.5633636 1.0407625 -4.603338 -0.94073766 0.4789067 2.2831562 3.1105008 6.9152665 -0.3800258 1.0621771 0.26348817 -3.8134704 4.5336914 2.1932213 1.8489809 0.542583 2.3311536 0.5030914 0.9666128 -2.264532 1.3816535 1.3207171 4.591498 1.5581886 3.742235 2.7749593 3.9317465 4.255586 5.5581245 -2.4298654 5.4363475 1.4445381 -1.3851855 0.52235496 -0.07457353 -5.586601 -6.9639797 2.2572587 7.650237 -5.7312136 -1.5044628 0.6777052 -1.6467934 1.6993992 7.6918335 -5.939863 5.357466 -4.646012 -0.35581145 -5.1786814 -4.3119884 3.4016933 8.159025 -4.022098	Disodium hydrogenarsenate heptahydrate is a hydrate that is the heptahydrate form of disodium hydrogen arsenate. It has a role as a poison. It contains a disodium hydrogenarsenate.
165491	2.6090612 18.739012 1.5724082 -0.86597466 7.204446 -25.751295 -4.434691 11.1722555 12.004395 8.060274 6.9470143 -13.409776 -6.9004636 15.817415 8.688666 -4.8689966 5.986563 -3.5373716 -30.22316 13.885833 -11.764131 -13.727206 -18.87859 -6.9052153 -11.915913 2.8843226 -3.9750078 10.233143 0.0032762438 -13.5528145 1.5412637 1.9550036 6.462909 7.9092865 18.610332 1.5112252 2.322681 12.390163 4.2050314 -5.0213523 -13.432313 7.2326994 -3.8926833 -4.4788694 -10.481495 1.1238962 6.205219 0.6189158 -1.1795574 9.140028 15.326165 -5.55354 9.414099 7.472366 14.672346 -4.2274933 -6.208461 -2.274887 -9.751899 -7.0165234 4.9086037 -8.173049 5.0177135 7.511553 -8.888428 2.074682 1.0749724 1.856214 0.7215129 0.1958323 1.7876793 4.425729 -15.685764 4.186359 -1.3611338 -0.31342143 -18.819773 12.200748 2.6710901 6.7265396 -2.4841084 -9.611975 -0.6829038 4.694076 -2.5888412 -0.055749655 12.854386 3.5163333 9.682631 -8.092223 -4.19992 -6.1891527 4.683396 0.16606839 -4.333934 -2.1899087 11.298099 -1.9827555 -0.6971295 -3.669865 6.5730467 1.660083 -15.352732 0.0726701 6.603228 -0.16844074 6.1455526 -1.9883325 4.7707195 12.500471 -8.638368 0.9879699 -3.7592456 -5.1416116 19.314827 -5.389928 0.6194358 2.0992265 15.088778 11.036328 15.595968 -2.8221397 -23.139803 -0.33463445 11.927819 -20.09256 25.782326 10.976135 -5.6747417 13.63248 4.9828024 6.2828426 -17.199242 17.025904 29.285906 5.8640366 8.145846 -5.0255218 19.000431 17.897657 -1.3167682 -1.2026175 6.455793 8.834119 26.038391 -11.619767 -6.9366593 21.834192 -19.431458 4.067787 18.21662 -0.14667459 -24.29341 0.9350563 -3.707035 6.5787177 20.438028 13.246925 19.406456 -10.164484 -10.590771 -0.65459585 -18.15622 -3.2816126 7.3751984 -11.603625 35.29411 7.6291614 -9.835779 -2.9082303 8.840986 3.8987992 15.975274 -6.598395 1.2692578 -1.6693152 15.0057125 4.556299 3.2341125 3.5574858 -4.1224833 -0.6390531 -7.686925 -7.418061 10.973623 -3.850046 -1.6035006 -6.452287 -0.7663527 -7.1943774 18.46829 3.4280934 1.6598171 1.1342257 -5.9956827 5.199795 1.0179307 -5.2458396 -2.5922937 -1.8013551 -1.9164431 -9.68048 8.904932 15.603213 7.4352093 4.404735 1.9995185 -7.302716 9.6545105 12.1695595 2.8982368 5.235036 -3.2590663 6.438676 -1.1200027 11.181362 -0.052538767 8.242693 8.968768 -7.257475 -1.9472965 -16.283768 -7.6547327 5.235903 -8.459952 -12.130184 -6.5553746 -3.1907947 7.9794574 -4.88004 1.1825434 10.420753 0.75358826 0.5538287 -4.505899 -0.35316327 11.3557 -2.4482853 -7.999516 -6.197117 0.13352178 -8.973531 -7.9186106 -0.93829834 9.19743 -2.3082764 3.230114 -7.232995 -2.8821075 -4.0744624 7.4970613 9.821047 4.779131 1.9517324 3.5642672 12.318036 -1.4742154 -20.168573 -7.0980506 -3.8561103 -8.3313675 -6.348087 -2.154031 2.1403353 1.2096412 -5.593503 4.137275 5.432921 2.5585208 -0.16720086 2.0670755 6.7253003 9.710954 -0.593858 21.572348 8.227557 3.0910656 -8.143482 0.06564385 6.266696 4.7032766 -9.287666 -3.9348333 1.059408 7.7268796 -14.45677 -0.17452244 -8.930572 6.5826416 -3.6272285 7.0482717 -4.6149955 15.071782 -5.525071 4.9527454 -13.115707 -5.0609174 2.2128713 6.032239 7.169425	Deamido-NAD(+) is a nicotinic acid dinucleotide. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a deamido-NAD zwitterion.
443250	-1.3855528 1.8480592 -1.1464279 -0.503502 -0.73097247 -5.9456606 0.021564513 1.844428 -0.23725884 1.5457554 2.6192493 -3.6856658 -1.2656242 0.39448798 1.1333966 -1.9257493 -0.55081964 -0.863691 -6.011077 3.2019782 -4.3940496 -3.701522 -0.83492965 -2.822069 -1.1734302 0.14472741 1.0439048 1.3884676 -3.2128038 -1.7687942 -1.3197597 -1.1651791 -0.11501251 3.9234283 1.231816 3.2498085 -1.3052592 3.035916 -1.0148853 1.8551803 -1.5423934 0.019296113 1.013029 1.3901985 -3.4650955 1.0984313 1.5431589 0.037248068 -1.9875983 3.8716676 1.4744097 2.6192305 2.0544653 2.1424007 0.67824876 2.2887676 -1.3019923 1.8876438 -0.49896565 -2.0015469 0.9386536 -2.0030384 1.6409338 1.5084987 -3.2407465 1.0967325 2.0102742 0.6840734 0.4602298 0.62199736 2.299976 0.87750447 -1.1059709 -0.04585519 -1.5104158 -2.4241116 -2.5482788 2.3769996 2.0586214 3.5215664 -0.6515184 -2.2792194 -0.6504615 1.7982988 0.92188203 -2.3760614 -2.0607631 2.5322704 3.318029 0.50093544 0.23557374 -1.0649039 -1.6444712 2.054528 0.2507005 1.4936879 2.3851373 -1.6417794 -2.2200809 1.297382 -0.8770412 0.80233645 -3.4517813 -0.80709505 0.2747028 -0.7451346 -3.3839126 0.8947708 0.43570146 0.58513206 -4.6668186 -0.9083575 -0.16367844 -0.8350167 0.5334703 -0.3325248 0.32248753 2.226413 -0.4316972 4.6478453 2.2398045 1.0752712 -3.6312106 -3.121656 1.471673 -1.0302278 3.9623628 1.8860341 -1.2809584 0.7994494 2.891159 0.3522823 -1.5398672 2.3201554 2.587459 -0.6000512 1.6087763 -1.1522697 4.515799 0.5388138 -2.7144 -0.047118425 0.31568527 1.4361686 6.0407248 -3.0732274 -2.677059 2.618488 -0.5333871 0.26220867 2.1058965 -2.329649 -0.7017308 -0.6030509 0.4144806 1.3523666 3.7125185 0.92384917 2.8194962 0.14191368 -2.333606 0.5530173 -2.2091732 0.15467332 0.68513906 -1.4816855 4.629323 0.42859355 -2.3892748 -0.2347618 1.3875957 2.90851 2.2315576 -0.2609561 -0.8982153 0.89294696 5.977639 4.57926 -2.4475079 -3.3122802 0.34892714 1.2849638 -3.828127 1.4392196 2.065092 2.2949982 -0.31845644 0.006279886 2.3232388 1.392089 3.2441702 4.07994 2.6022103 -0.0027170926 -0.22239035 -0.020115197 2.9491785 1.5585243 -0.50241005 -1.4598359 -2.600464 -2.361247 2.8428469 2.6011093 0.6341396 0.67360574 0.026752666 0.88248366 2.0355752 2.9399612 0.28071773 0.20278536 -0.6285633 0.28546515 1.9083463 0.44337505 -2.0448313 -1.730439 0.7211218 -1.5589957 -2.3109336 1.366366 -2.4498324 2.488007 -2.7559247 -2.0539417 -1.6820185 3.3774474 -0.7829595 2.262846 0.37539822 3.3119597 -1.0601854 0.74628943 0.39750826 -0.4198958 2.0756497 0.19905081 -3.4398084 -1.6040474 -0.33998343 -0.2972514 -0.34716842 0.21777312 0.79321617 -0.19124557 1.2597609 -1.6993084 -2.2079854 0.0794274 2.0946512 2.2135985 -0.19633153 1.8936018 -1.9835601 -1.0820961 1.823486 -2.220379 -0.16071567 0.43537506 1.1017154 -2.574348 0.8090721 0.16359976 -0.055395372 -1.5169406 2.4125988 0.5520573 1.9380634 -0.47046137 0.48360872 -0.46971306 -0.65971553 2.8622935 4.2712264 1.8411802 -0.8122175 -2.0759335 1.5633805 -1.4777801 -2.648376 -0.46172124 0.07191491 1.9456677 5.763012 -2.6596432 1.4991742 0.4296384 4.275571 1.6858681 4.7895985 -3.2578413 3.9194 -2.5619912 -1.2858269 -2.7197487 -0.96283334 -0.29466745 4.497048 1.3123864	(R)-3-sulfolactic acid is the (R)-enantiomer of 3-sulfolactic acid. It is a conjugate acid of a (R)-3-sulfolactate. It is an enantiomer of a (S)-3-sulfolactic acid.
3748644	0.24984929 1.000789 0.23014435 -1.6142106 -1.2483866 -3.073223 -0.025768489 1.2687755 -0.4376598 0.83827126 0.5231551 -1.52389 -0.060241416 -0.9399101 -0.76666045 -1.5024692 0.6729155 -0.42267948 -2.2346623 1.4527689 -1.5753601 -2.6918597 -1.079203 -2.799313 -0.3199857 0.7977113 1.0864943 1.5987176 -0.62644845 -2.8234825 -1.7586784 -2.0396597 0.73239625 2.1631072 0.9089722 1.9029846 -0.18768372 3.05219 0.56275606 3.5191743 -2.0437543 0.29476756 0.4308401 -0.006288681 -2.036125 1.0586176 0.09161535 -0.11148676 -0.83970636 1.0057168 2.2484126 0.64003384 1.2423937 2.5956566 1.2715384 0.40120804 0.8127603 -0.73679703 -0.12445298 -0.564799 0.7056796 -1.3326353 0.26165834 1.0650418 -1.3195068 0.7014483 1.1920911 0.13146907 1.268422 -0.37089688 2.0397475 1.4341944 -1.9505365 -0.71948683 -1.5074893 -1.2526482 -1.8988523 0.027737416 0.127633 1.0644301 -0.84864646 -2.9383478 -1.0892631 1.1086107 1.2485218 -0.8882918 -1.7524883 2.0852613 -0.17177993 -0.061419353 -0.8258328 0.99653864 0.16241306 1.498093 -0.75180423 0.5083125 0.62375176 -1.2248069 -0.7239276 -0.6537327 1.0753169 -0.89929074 -1.7422391 -1.6586758 -2.0025167 -0.27815896 -1.2626939 -0.91068137 0.17402768 1.4011834 -0.6287961 -0.2697752 -2.0831685 -0.30705795 0.55482054 -0.20155647 1.4178206 0.79438853 0.15090418 1.3919096 1.7301185 -0.8028983 -1.132792 -1.4773778 -0.14160958 -1.5152014 1.9562923 2.1345026 -0.5172013 0.36299407 1.5044813 -0.5420671 -1.921696 1.0832069 1.7966508 0.9168108 0.30842316 -0.13965426 4.9306293 0.54386383 -0.3582289 -0.31048697 -0.530704 2.2251048 2.792369 -3.1435716 -0.8816858 1.5099813 -0.07413814 0.725271 0.44091964 -0.18614154 -2.3486986 -0.48435736 0.14291486 0.5857394 2.801158 1.1369804 2.4081514 -0.40132284 -3.9203773 0.8313873 -0.29128844 -1.7108299 0.1714597 -2.8039267 2.8207326 1.5576154 -2.0185285 1.0479648 0.21474345 1.0441759 1.7456617 0.686152 0.25953496 0.025198825 2.785049 2.144006 -0.19245195 -1.8206754 2.1409607 -0.96212894 -2.3031695 0.9923146 1.251242 0.30948222 -2.258508 0.57837516 0.40259266 1.4549565 3.078255 2.3553233 0.7961291 -0.15425162 -2.0125022 0.6811434 2.3395462 1.4675385 0.62034243 -1.3293335 -3.3983893 -0.08044107 0.48196694 2.5333142 -1.1705067 -0.92240924 1.5041617 0.6229222 0.9884471 1.5287851 -0.07405161 0.0790139 0.07516605 -1.330673 2.7556303 -0.6640417 -2.6295443 -2.2785354 1.5588135 0.61100465 -0.2781598 1.7489812 -2.248294 2.4543266 -2.706576 -0.15537935 -0.060931526 1.8593947 -1.8804522 -0.10650532 0.35822752 0.73622644 -1.9119525 -0.8112127 0.437221 0.21541071 2.1909993 -0.66489035 -1.7096984 -0.12956974 1.3117063 0.31343657 -1.4312861 0.04244841 1.2506769 -2.1144717 0.2870153 0.87621206 -1.620854 -0.7393441 3.1178231 0.6926384 -1.5434512 0.41700757 -0.3480463 -0.2965999 2.357946 -0.9818332 -0.1005941 -1.7426885 1.00832 -2.6059353 0.42917848 -0.5802601 -0.766507 0.95718414 0.57065564 -0.55758226 1.1356262 -1.4082677 -1.1599731 1.0720234 3.2454855 3.0508838 0.986117 0.47081995 -0.25317717 -0.8291148 -1.9520813 -0.66722196 -1.9492847 0.3923744 0.68129057 -1.4296782 1.085625 -0.7680398 1.1178026 -0.3902154 1.2327132 -0.7383098 4.40341 -0.6339228 1.5723991 -1.2668903 -0.56943274 -2.3104355 0.1225072 -0.33947885 3.036752 1.8415232	Malonate(1-) is a dicarboxylic acid monoanion. It is a conjugate base of a malonic acid. It is a conjugate acid of a malonate(2-).
3078139	-3.7361872 5.32108 -6.587153 1.462597 2.6398048 -4.2339416 -15.04476 -1.9702377 -1.5071679 2.794185 10.484287 -6.056575 -3.806282 10.712774 -2.6464484 1.357601 10.0013 -3.4594915 -18.848932 8.674714 -13.016404 0.04765947 4.1449785 -6.456178 -6.0110135 -1.2332735 -0.5116997 6.148982 2.9473808 -3.07091 -4.645997 2.8155222 8.346716 13.13821 -0.82294536 4.4726357 11.675493 1.061331 1.0226023 -5.851033 -5.296507 -3.1528473 -0.64905906 -5.227977 -8.928481 -3.7255068 10.694578 -9.504542 0.64094836 -0.6120899 6.283107 7.456084 9.350876 1.0836425 -3.0454016 8.414661 -2.347435 -7.931554 -7.8130684 -6.8138127 5.191299 1.4576951 2.5981565 2.3786411 -2.7683477 2.137546 5.38898 4.8290596 1.3394628 6.6848197 -0.33551556 7.145975 -0.76492566 -1.6278119 -7.304801 -3.4629416 0.3473265 5.400677 16.772882 5.2723618 9.498889 -4.17448 -1.9395511 2.9400728 2.185823 -5.3090544 0.85865974 2.9040585 14.137069 0.38864017 -9.573856 -14.956712 1.442878 1.0932837 -0.40595952 4.797777 6.1668105 -1.8934892 -6.781062 7.235089 6.0158014 -2.1245031 -1.5768977 0.06879791 -2.906502 5.4566617 1.9957843 5.9354205 0.33178502 5.775744 -7.8999953 -1.8134577 0.7915982 -7.1341214 -0.27262944 -4.48988 -5.3928185 3.6500866 -0.15446511 5.011763 8.19263 -11.835525 -8.979514 -4.773987 1.6722952 -4.363534 13.191897 6.3652587 0.28165936 7.2744718 5.990672 -7.3063416 -14.650487 9.541781 11.635886 6.0266986 1.821762 -6.035437 2.3854208 4.4485917 -0.41897506 2.547151 7.245678 7.2549458 11.499947 -14.126064 -10.83848 11.079345 -9.991651 1.323653 5.4666514 -9.548232 -3.8280263 5.4733815 -2.6458333 -1.8484414 7.7756786 5.521406 -3.6499047 -3.6385553 3.52024 -2.8138213 -7.120209 2.1091359 -2.4715958 -9.229621 17.031897 0.96215814 -3.8316772 -5.4725504 -5.2430215 -2.1803358 16.05312 -4.3998313 12.108663 -8.945056 10.10843 -2.7389214 -3.3084877 4.3319044 10.24859 3.9881508 -0.45573893 -6.5074873 11.257278 2.0741656 -10.544327 4.401101 5.3179593 3.2706568 18.997047 3.6701577 -0.27750716 -8.589799 -2.7031662 -3.612966 2.392768 -5.899739 -2.8885307 3.0829196 7.1214094 -5.139513 4.793778 1.4950548 -0.8270332 4.5783176 -6.513556 -5.8786426 8.067789 2.4184713 -7.0439634 11.5765 3.812621 8.877158 11.209438 5.858237 -3.8746574 7.5754676 -10.422101 0.23011415 8.826396 -13.661469 -8.246031 -8.207645 -6.0458283 -3.285179 3.2022882 -7.718358 6.3637767 -2.1241846 6.730821 19.769882 3.3630197 -0.9344608 -1.4156239 6.32898 -2.143724 6.367908 1.682865 0.9780594 2.5287914 -8.16184 -3.7495763 10.684541 -3.0938962 -0.12850969 12.202457 4.2130384 -10.730481 0.014830425 2.4440613 11.329291 15.512183 -0.8118512 -12.259591 0.8754383 4.435573 -9.317691 4.155002 -7.2407284 -2.314753 2.0630789 -4.7536154 3.268483 -7.1405478 -7.3532796 2.2110302 2.0188174 2.9485087 3.8615608 6.4356427 -2.7583742 6.554162 10.98786 21.160862 -8.877379 3.568679 5.914866 -3.2974868 -4.13891 -13.845869 -4.732949 -13.409639 7.286527 6.620041 -1.3688269 -1.0312786 -8.515082 -0.14160037 1.9229534 8.22149 4.896933 8.979515 -7.014193 6.81822 -9.151601 -0.007843377 14.58644 3.424546 3.5655568	Fipronil-sulfone is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a nitrile, a member of (trifluoromethyl)benzenes and a sulfone.
2825766	-1.0262527 3.424326 -2.2615645 -2.70977 -0.18040037 -5.745981 -1.2675116 2.5348759 -3.1282096 3.2922456 2.4524176 -3.5910668 0.56861335 0.37444538 1.7026901 -3.5636013 3.280331 -0.14946686 -5.6768203 4.0473714 -4.2989683 -5.513019 -1.3849794 -5.0520306 -0.7170694 1.9975791 0.81239223 2.5797234 -2.4781346 -6.1944246 -2.027175 -1.1224678 2.2002301 5.381556 1.6935015 4.6344423 -0.13899831 2.802592 -1.2526212 3.8605685 -4.213666 2.3743417 3.7646158 -2.286737 -5.1841264 -0.6088252 3.3972695 -0.24579015 -1.8998474 2.5830548 4.1520653 0.5982239 3.73911 3.3253407 -0.12411377 1.9644145 -0.46507904 -1.4561353 -2.5328403 -0.9700327 1.8156335 -1.4447703 1.495297 4.3398166 -4.195278 1.5458672 0.81111896 2.7539558 -1.5101407 0.34396365 -1.7886055 5.1562896 -6.6838284 -1.7800622 -1.08527 -4.212023 -3.7439563 2.3342342 2.5241842 6.2700973 -0.11071643 -4.2412834 -0.91569597 4.630521 1.2457063 -1.7212281 0.94721913 -0.08243397 5.1513987 -0.61533076 -1.3795995 -2.5448198 -1.484297 4.5360594 -0.45818466 2.5945497 0.34831536 0.44030672 -5.4762654 -1.1732242 1.1692028 -4.631876 -3.7155185 -1.9245137 4.335017 0.15786587 -1.6177769 -4.485733 -0.8045552 4.436121 -2.8818486 -2.022488 -5.170608 -2.5578907 3.559219 -4.0509233 5.1014667 1.9167728 -0.56201863 5.672832 1.5883944 -0.9108396 -4.2298 -1.0743761 7.196771 -7.882976 6.8881564 3.7427454 1.0798519 3.5831158 5.485034 -0.12899248 -6.156465 5.2174597 6.7185283 0.8474484 -1.4311196 -2.5241342 6.8004065 3.8516948 -2.990779 0.13234857 0.59822935 4.417032 9.604016 -7.2501287 -3.8035195 4.9069705 -5.2104473 1.659195 5.2221446 -4.004482 -6.4810076 1.5379105 -1.0485288 -0.97937167 6.33486 1.8159454 5.1118956 -7.723345 -4.904287 -0.67573506 -5.607657 -1.1968218 0.93006366 -2.7659032 11.916076 5.325687 -4.853502 -3.097476 -0.64881796 1.8301852 5.429799 1.4049994 0.72015023 -4.2605305 5.705718 4.8584495 -6.454386 -2.9684455 5.036761 -0.571339 -5.2929187 -0.2211916 4.354084 0.71312004 -5.6708846 2.5839522 -0.3812111 0.40683985 9.601288 1.643296 1.111866 -3.234863 -1.900956 -0.95244575 4.7606483 2.2996488 0.34835166 -1.2107185 -1.6209636 -5.3940697 3.1731355 5.7110248 -1.5655931 -0.48881835 3.1927462 0.34739307 3.124085 3.4571223 1.7375116 3.723618 1.7089499 -0.7322129 6.3903346 2.2192416 -5.3003435 -0.108516686 0.68465334 -1.1137877 3.151543 -3.9223287 -4.785648 -1.2209706 -7.4669003 -1.1255652 1.800604 1.5331496 -2.5445428 0.6222459 0.87931675 5.5577054 -1.8722662 -2.0058732 -0.5914868 0.994136 -0.15076146 -0.30216628 -0.7888204 -1.7620629 1.4723523 -2.196155 -2.8077235 1.2560433 -1.7292429 -3.7289364 2.3783484 -0.106019385 -4.337926 1.0311348 4.80247 4.351463 -1.284591 -0.43490213 -2.8783896 2.4114103 5.689777 -3.9131966 0.8475951 -4.6074424 -2.5741222 -3.769438 -5.943132 1.2104677 -3.50419 -3.4495087 1.0808904 2.4765105 5.033572 0.71160734 -0.10115953 -0.06521939 2.3384686 7.3570604 6.473557 -3.1372907 0.18126309 3.335218 -2.589908 -1.6399667 -5.75058 -3.5387475 -1.6080856 3.717546 4.315828 -2.933727 1.0664963 2.8571239 6.0172286 -0.16769725 8.365413 -3.9781947 6.3321304 -0.78131455 -1.3023481 -7.6966763 1.698589 0.6351832 3.8840075 3.864463	Benzylpenilloic acid is a thiazolidinemonocarboxylic acid resulting from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin. It has a role as an epitope. It derives from a benzylpenicillin.
51351805	-4.0043073 12.195682 7.2292504 -0.39254087 1.4964623 -33.334946 3.602025 -0.9692486 20.393309 6.8672056 -1.4068623 -8.8419075 -15.719458 11.342968 8.311123 -4.3206553 8.639285 -14.037353 -39.707596 18.54497 -9.135816 -24.738554 -18.277288 -8.545072 -15.370798 4.191362 4.0865755 9.5826435 2.8106012 -9.859631 3.528712 -2.5468645 5.5836678 14.545609 28.18355 0.16569212 -8.219083 16.484411 4.257123 0.19272041 -18.883762 6.2541146 -3.0817795 2.3156278 -5.149495 0.66887 -1.2780855 11.367452 -1.8431755 34.538948 11.641667 -4.863638 16.275656 1.8403401 25.090012 0.55220896 -6.4158826 15.618755 -5.823878 -3.501787 7.2155294 -12.363973 1.5081402 8.991785 -9.857683 -0.49178588 6.779394 6.9181437 -2.0580442 -13.161786 1.7238795 7.913765 -15.56888 7.538127 0.86560965 -10.46391 -27.064945 18.849993 -2.2986495 3.5168004 -14.327035 -12.373022 -8.626338 4.4093127 8.468043 -3.1325028 15.591577 4.5446415 12.650048 -6.016234 -1.734495 -1.1042315 -0.4704288 5.224839 -2.2789555 -8.23844 14.617409 5.2675853 -0.109085724 -5.9972014 15.350054 -0.9143394 -22.734646 -0.8226463 15.41286 6.9837317 -1.0752839 3.3412719 3.3818183 7.3521037 -11.8173485 10.185355 7.2389913 -3.967316 24.072905 -15.814262 -7.4309206 8.179551 17.240839 13.054752 15.805407 5.092571 -19.670734 -6.263098 9.92969 -31.994383 25.74802 13.21205 -20.53971 13.512579 -0.3416646 7.1604714 -19.312359 25.930521 35.460472 7.590078 9.295331 -5.3615427 25.004019 22.256226 -13.427572 0.37917978 6.7462406 6.8210583 36.642097 -11.887371 -13.33832 26.28475 -20.804384 3.93625 15.585714 6.545525 -15.965047 6.2778325 -0.34734812 10.385312 30.056019 16.28502 32.137222 -7.35973 -29.790224 1.9495752 -13.998015 -1.3542377 9.829528 -4.34073 46.513496 12.207125 -16.872383 -0.06731548 13.176058 18.213676 13.768881 -4.5009317 -4.9816656 1.8575147 21.288921 20.135752 -4.8487477 -2.1783524 -17.784407 3.718328 -16.586823 0.13446695 2.2608116 -6.2372413 5.944037 -14.137702 5.0415115 -2.2400196 11.327496 8.802855 3.8871963 10.980239 1.3503424 12.918426 2.6721854 2.0274258 3.3866441 3.4948328 1.4293401 -2.4720879 8.9956 21.482231 8.843842 -1.928201 -4.3158402 0.7276172 -0.7078898 13.424962 3.9183807 -3.895023 -12.995003 -6.4079704 -8.851495 13.854116 -3.9555795 0.6912465 8.570853 -10.949717 -3.843721 -2.2608006 -0.95349026 15.848881 -6.4041104 -16.269463 -16.109718 4.4049993 7.992794 7.0959096 0.7150845 3.9104047 4.840612 3.2625582 -4.442726 1.9822402 18.66443 -1.0281013 -22.446346 -10.152631 -6.1265106 -3.3563945 -1.6320062 -3.2826715 14.391553 4.226283 2.285937 -11.949667 -4.068539 -3.2942264 5.459516 5.7170386 -10.738036 9.459312 11.564502 14.586372 -0.13824478 -24.518063 -11.480806 6.1133537 -12.167945 -10.376424 4.536204 -1.3710663 3.279379 -7.0912056 12.286705 8.316427 15.589454 -2.9056764 1.4303284 1.7796911 1.756693 1.2512366 25.201658 24.307596 -2.0444207 -11.382195 12.119731 10.681222 1.6220481 -5.4121127 3.2299712 -0.2341827 16.321178 -14.749777 -9.70871 -7.207849 19.894567 6.110202 7.4465017 -9.653738 29.012644 -2.1162865 7.607764 -23.950775 -3.7496376 -6.278599 13.628396 6.7170773	Beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino tetrasaccharide comprising beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
6437827	2.3992083 6.9184885 0.3224941 -5.886386 -2.3926802 -5.8396297 -4.5639 2.405735 -8.490471 6.643342 9.866018 -6.321076 4.1328454 0.5920427 1.2669933 -4.056821 5.5832224 5.821096 -11.0376 2.7222166 -0.44101614 -1.9440737 0.26298177 -10.039655 -4.435264 5.4738865 2.2671058 10.990331 -5.2798924 -6.502548 -1.1209235 -5.213467 -1.7901002 5.676621 11.583236 8.063397 -0.58081514 10.419914 0.09938814 7.0633974 0.9444783 -7.840818 -1.6535987 -1.5858343 -9.822511 3.303075 -0.45041 2.2748036 -3.5766423 4.5143175 7.7599306 5.7543573 7.4304175 7.3430576 2.7336156 -5.234811 -1.7426525 0.7554399 1.3224947 -4.5719876 0.98124075 -9.881884 -0.46552435 12.156369 1.4444648 1.2556355 2.28855 0.05213086 5.3241167 -8.9544525 5.154501 -0.47068834 -4.3288484 1.7930087 -1.4372287 1.8629129 -3.423492 7.610568 4.499932 2.8364503 -4.2751994 -1.1271979 2.17281 10.521514 2.4124353 -1.3394437 -2.5562015 1.1830173 9.688497 -8.200914 1.3928778 3.798153 8.382236 -1.4261206 -1.8853984 -1.4371212 -0.5552267 -0.21206813 1.0648286 3.5183814 3.7748158 0.9678728 -6.278484 -2.4596589 -7.952115 5.6940846 -1.6926705 0.7951607 4.914634 7.0351562 -4.3422384 2.0936487 -11.045525 -4.7515182 -1.8806778 1.4740664 -5.9821444 7.710078 5.35185 9.8682785 12.561613 1.0076078 2.4012394 0.2591338 8.080058 -17.23103 8.615871 13.01731 -5.3918395 9.414293 9.724468 -7.3783884 -4.3333683 1.8858802 8.291447 -4.182237 3.1921618 0.32398042 13.678898 3.9678717 -3.391873 0.47191834 3.2107296 5.512585 9.3842535 -16.319658 -5.1531653 9.93292 -8.34305 -0.40504587 -0.30545092 -2.742304 -10.77407 2.333427 -2.237331 2.4159184 2.1728847 8.997332 14.954136 -3.1347528 -12.624327 5.651447 -1.4671869 -5.171629 8.386 -0.18975388 4.1753983 10.369222 -4.075445 5.792215 0.7893964 5.979916 0.68500876 3.426571 -0.2892691 2.1353385 12.802249 3.393543 -7.76683 -5.4536996 1.5402558 0.995786 -5.4667892 0.8837341 8.36166 3.5046067 -4.8423033 -1.5705872 4.226388 7.379458 3.84755 10.878272 1.1631117 -2.4833167 1.4189528 5.678887 7.0545425 5.161864 6.4076304 1.7403282 -2.9314818 2.0838938 2.517058 1.3317581 2.387822 -6.0222793 1.6069376 -3.802381 3.3926556 -1.6194271 -3.221176 3.809251 6.6122193 -10.30411 6.1330643 -4.9989862 -1.1495423 -7.425446 7.8241196 -4.11903 -4.1285744 10.59144 -7.334654 5.2261457 -16.58802 5.004197 -7.439896 0.46091837 -5.4331026 5.6427274 4.7264423 1.5394156 -2.6192777 -5.2932515 2.014903 0.82356024 10.62877 -2.28197 -8.269034 -5.5168595 -2.4463992 -1.4280311 0.48855433 -1.4567055 -0.029749304 2.5834713 -1.5656219 0.16250278 -5.0043144 11.265275 10.030395 0.9206615 -2.5154917 2.1907275 3.661122 -5.2173295 10.79684 -3.8538616 -8.570515 -6.2361407 4.2377477 -6.492529 -3.4056432 -3.4404247 1.3685497 1.9745215 6.896419 -5.086661 7.9843717 -3.7932296 -6.2114186 -0.7895984 1.7272744 3.883591 -1.7574412 13.011809 -2.2576623 0.7636709 5.596664 -5.377166 -8.155865 6.3242025 -1.9202411 0.1860059 6.9847693 6.5121026 1.2551954 -4.267145 7.735388 7.094448 6.4417357 0.11678167 5.448606 -0.9958546 3.6733365 -2.1259563 3.6090434 0.48351187 3.197263 2.8646934	(5Z,8Z,11Z,14Z)-icosatetraenedioic acid is an alpha,omega-dicarboxylic acid that is (5Z,8Z,11Z,14Z)-icosatetraene in which the two methyl groups are replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an icosatetraenedioic acid. It is a conjugate acid of a (5Z,8Z,11Z,14Z)-icosatetraenedioate.
6439463	1.5317609 14.608084 -4.9574895 -5.7841816 17.577269 -14.9264555 -21.077503 7.5104976 -17.36058 10.1787615 20.086834 -17.800861 5.7425013 33.893745 13.486629 -13.160874 2.916718 6.811523 -23.93912 8.852341 -5.2293653 -3.5017867 -4.636411 -12.6167145 -1.6528548 6.3193645 -7.8401246 19.496824 -6.0149245 -22.79869 -6.2685018 -9.568334 5.451042 1.3550577 4.105755 10.901849 6.7122827 16.731636 -2.5301967 1.3817434 -8.524071 -4.4507837 7.2869306 -5.4660077 -15.227803 3.705855 20.696833 -12.259544 1.6433749 -12.417854 14.557026 -4.174447 15.229074 2.047532 -6.782961 -8.732708 -11.360336 -10.923448 -11.241978 -7.2303534 3.7031193 -2.4314184 -3.4743304 7.1969457 -0.0739689 9.489232 -10.710328 -4.405995 -8.270538 -3.3152068 1.5084813 3.0991216 -4.3944263 0.079033926 -1.9395092 -0.7158251 -16.728594 16.402718 16.87489 19.616932 13.845173 -5.632912 2.253274 8.991101 -9.707043 3.2911758 6.752443 -7.0070987 20.78216 -4.537264 -9.184469 -14.281971 9.829562 -4.1708927 -2.7651844 8.885253 -1.6326873 3.688703 -15.571058 8.238551 -3.9661565 -9.48906 -8.014848 0.8075265 -7.2774982 8.633311 7.07764 -13.475175 11.917884 14.31302 -8.857282 -4.556074 -24.203087 -17.438034 16.91021 5.0993586 6.824858 6.1366463 -0.3062401 22.705057 17.539858 -10.507993 -10.327431 7.437895 23.424822 -40.06783 20.562595 18.718916 6.3041773 12.894598 14.113942 -13.094914 -18.468267 2.619002 18.062199 11.385452 -2.1550965 -17.046227 6.166189 10.206303 -10.662892 13.111584 15.072746 5.919068 31.51355 -13.240999 -6.3284445 11.985771 -17.508163 2.7383492 26.943382 -19.932863 -35.64599 4.321743 -12.099747 -1.6087283 -2.2452626 5.284083 17.707615 -17.700762 4.493068 9.403227 -17.955404 -9.779636 16.740105 -2.507215 21.289343 17.187912 0.33887032 -0.30640814 6.9986796 7.427821 15.308529 4.8357463 11.493354 -3.7586868 21.375551 -3.8462539 -21.939466 -2.8001204 19.1294 1.6998367 -15.280635 -24.87648 14.477547 -2.9611063 -31.524975 11.829653 -10.155797 -0.086903214 37.071854 5.368601 -4.2186575 -6.5295777 -7.3984222 -3.4426727 4.4614067 1.8124999 1.8747149 2.4102802 11.232229 -25.738638 3.1665237 -4.08232 11.563668 3.8847985 3.3157299 -17.921227 18.246601 0.26600927 -4.504667 19.81318 9.685579 5.364126 8.549239 5.459029 -1.3701875 9.591061 -0.36878264 -10.370087 10.908561 -16.121698 -15.492857 -16.928728 -21.094124 -4.427137 5.73302 -13.786367 11.57166 -5.5871277 14.694996 21.101927 10.288217 -7.0605235 -0.7847892 -5.0421863 -4.578013 -0.90902394 -8.124245 -2.6425328 -0.15203771 -21.606798 -11.878682 -1.9409537 -2.107363 3.611751 12.651707 2.374265 -12.236533 10.969247 4.6044183 30.550138 17.020098 -4.168184 -7.405711 -2.67502 12.90242 -4.4076004 -10.209172 -30.349382 6.3638544 -11.529145 -19.40297 0.0029049069 -5.926199 -0.7442741 -2.4590106 4.0720634 7.2961125 9.968744 0.500602 -7.314993 12.039165 28.853832 17.255157 -3.4186795 5.790124 19.303495 -2.701458 -12.625882 -16.750797 -12.458299 -16.512497 14.965115 8.5485735 0.8592052 15.802124 -1.8047091 7.5749717 2.1977453 9.48496 13.844252 14.175138 -8.184979 17.521696 -9.895304 -1.8860029 16.325394 8.902117 5.7122045	ToTo-1 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a ToTo-1(4+).
53344620	2.0053923 7.066994 -3.411239 -3.1398644 -0.63850176 -3.6323407 -8.250664 4.1387253 -3.2813995 4.5508623 5.0300093 -5.547913 -1.6366377 9.120039 2.7008781 0.89210016 6.6357794 1.4117075 -8.367409 6.102111 -6.7679167 0.36232752 -8.771089 -5.7537975 -3.68558 -0.03728401 -1.1871741 9.485245 -0.9604008 -5.800663 2.4704287 2.116744 0.36038786 6.213536 7.884793 -1.1137949 2.4227512 5.672616 0.6588859 -3.439932 -4.9166594 0.8282611 3.5640159 -1.6629561 -1.7496641 -0.8669525 4.7577085 -5.0950007 -0.8800813 2.3007455 5.7131896 -3.2697487 3.0922031 -0.1693715 -0.11580843 0.5275576 -1.4963926 -0.86506337 -6.031859 -1.7885398 0.88116527 -1.2075686 -0.5016572 7.4739676 -4.441443 1.9720204 -2.5423043 0.576906 0.528276 0.6689128 -3.2025955 2.1275299 -4.0916233 -1.58779 -1.1573888 -0.7563977 -1.9418911 8.540013 6.487026 7.255761 -4.84137 -3.8878796 1.5066615 7.2606745 2.6648655 -4.2526617 5.2418137 -2.5542765 9.591864 -6.552223 -2.1575644 -3.8945231 -2.539453 0.89927167 -4.468427 5.15494 -4.485031 -2.2863412 -3.220519 -0.29708183 0.1324466 -6.8542156 -6.2745337 -1.380359 5.0530915 0.9783532 -0.080103695 -4.6224284 -4.5389705 6.662284 -3.0181727 -1.1436139 -2.3434238 -2.5035038 10.785271 -6.949466 2.0234997 4.192326 5.897858 6.950632 1.5385357 -0.8705284 -6.755673 1.7340705 7.916878 -8.089708 12.021425 5.3875117 0.9875272 6.372198 5.702679 0.48734468 -14.9799595 9.331168 11.469675 2.495373 2.6216352 -3.6625347 5.514123 7.021573 -1.3824966 -0.5314168 2.8589084 5.7657046 4.407179 -2.15335 -4.768722 9.076314 -7.132816 2.7498949 3.3821993 -0.39384866 -7.7667437 0.87939155 -1.7215824 -4.457794 5.154529 1.8011419 5.753901 -6.7125936 -4.067623 -0.9206793 -10.875489 -2.411898 -2.4775548 -9.149948 12.591165 5.97543 -2.8022609 -1.2877878 -2.860657 -2.7110434 6.542645 -1.7104354 2.4719267 -2.3950331 -2.1394897 1.867323 -4.270411 1.8041283 4.8361454 -0.34775093 -2.4302 0.71535087 6.320906 -4.1038485 -2.4903724 3.4076822 -3.8121977 0.47310123 12.193519 -0.12228896 2.277279 -2.7409134 -2.9975452 -0.45428225 0.6879478 -2.9674103 0.07923529 2.0083203 8.115292 -4.197218 3.171098 3.0711064 2.7376468 5.682166 3.7930884 -1.2089847 2.4144857 7.434259 1.8411143 3.556134 3.5213962 3.7182333 7.699661 3.7694082 2.0594373 -0.5984018 -4.9119706 1.5969114 5.3030457 -11.008299 -4.154913 -5.9109955 -5.0762634 -2.923905 0.738738 -5.1391554 0.43950886 -0.9095296 -3.4676387 1.586388 2.0189862 -1.2020471 1.4365511 4.3323474 -1.2476178 0.9623818 1.2419833 -2.3485117 0.4676779 -7.095128 -7.275505 0.1365609 -4.923506 -1.806416 2.7973187 2.56807 -5.2983556 -2.027368 8.387507 2.7908566 7.4661093 2.2768838 -3.8829181 4.6164865 4.343517 -8.795049 0.58674294 -6.428493 -5.441478 0.15495153 -6.1708174 3.1100075 -7.0642333 -0.8876208 -2.7749279 -0.473442 4.590477 5.3873 -1.1647811 -0.31497908 0.5469319 5.855055 11.717424 -8.063304 -2.1061678 -1.5122435 -5.351523 -4.345134 -7.850236 -4.6217346 -3.7269695 3.6970036 0.61909425 -6.849621 0.09170774 -3.3591719 2.672051 -1.8304209 2.0805807 -2.4941194 7.93959 -2.871192 0.34493822 -7.8357444 1.6713601 0.4719997 -0.30246118 3.1434608	PF-956980 is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a methyl[(3R,4R)-4-methyl-1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]nitrilo group. It is a potent JAK3-selective chemical probe. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a pyrrolopyrimidine, a tertiary amino compound, a N-acylpiperidine and a N-acylpyrrolidine.
10519101	-3.3640156 6.885422 -2.7866971 -0.3505991 -1.0315956 -8.114263 -6.0543137 0.69592065 -3.0982685 3.8314462 2.8134122 -4.4927483 -1.055751 8.388467 3.3704686 -0.60897934 3.922597 0.2509688 -9.546919 5.9948187 -4.3418713 -1.496299 -1.6610402 -4.3116307 -1.7827519 -0.6512686 -1.1168536 7.5584874 -0.6036031 -5.0910144 -1.0942911 -2.8086946 2.5804029 4.078887 2.3795993 1.9184818 2.7484784 0.95666534 -2.4407766 -0.3810571 -4.23714 5.648998 2.9825604 -2.482801 -3.6081467 -5.4664564 6.7863574 -3.0458183 -0.042073265 3.5309732 6.842202 -2.205552 4.0192156 0.060028907 -0.8964921 -1.0550995 -4.5487194 -3.7819676 -6.399702 -0.94116664 0.8209494 -0.13896683 -2.0224857 4.787911 -0.89024705 0.79025877 -0.48965895 2.4604783 -0.55150026 1.2800103 -2.6271667 4.9798975 -2.6638215 1.7142618 1.0514535 -2.8241878 -6.541049 8.021067 3.6454334 6.425252 1.7702606 -3.0861778 1.4466723 1.1348407 -3.2855644 -2.4526603 4.1153893 -5.028253 8.753587 -3.1436822 -1.2552468 -6.5737433 1.4243742 2.045666 -1.4067585 2.713078 0.53413415 1.2409039 -4.3119845 -2.8373373 -1.8472878 -3.9347684 -6.5342298 -0.8243124 6.4953647 1.7464113 0.74571556 -5.6329975 0.16456088 2.8642077 -1.817186 -4.6122236 -4.461409 -3.9059532 8.264039 -5.025734 3.8425324 1.987433 2.34485 3.4107487 -0.17977007 -0.7612973 -4.942106 -0.6001792 8.417412 -8.585926 6.1884656 4.894723 -1.0755149 2.566835 5.1632075 1.0009825 -7.6299496 3.690959 7.6545844 3.5837815 -0.001707077 -3.8612328 -0.11509424 6.116053 -2.2201219 0.718259 -0.79759204 3.2548668 12.548311 -3.713916 -1.6819092 3.5320284 -7.0667105 1.9197868 10.874558 -6.049194 -13.860985 2.6659517 -2.1088061 -0.06389312 5.1556096 0.12467152 3.2967134 -8.682289 -4.577574 0.6658286 -6.1391087 -1.5673689 2.6038651 -3.3077962 13.874216 5.5915833 -6.5987873 -4.9632883 -0.06171002 0.68327194 8.081234 0.66281337 2.8661127 -5.3535385 4.194455 3.4901202 -5.5955005 1.5866405 5.6773124 1.043876 -6.8864107 -3.3997781 3.535625 -1.9611654 -5.98565 2.3928592 -1.4751787 -0.25395066 5.965761 -1.9804546 1.0294755 -2.1505015 -3.4010274 -0.5208694 4.147309 -0.5381764 -0.6893719 2.412448 2.8934133 -10.032577 1.9723831 4.326789 3.9187799 2.104902 1.5303333 -3.2229266 5.585765 4.5247197 1.2518253 5.224343 0.60255927 0.12067669 2.2285933 3.3550785 -1.9148753 3.0912576 -0.4394489 -4.138955 4.027969 -11.226209 -3.5227795 -2.2745302 -7.6036186 -1.9573112 3.1876383 -2.4969501 0.2528122 -2.078649 4.406807 8.444158 4.2625847 0.18489891 -2.873431 -0.692148 -2.8130984 0.09256485 -0.92197275 -2.6268322 -2.3499112 -6.278511 -5.002775 0.73748684 -1.0070133 -2.840598 1.8164151 -0.8906702 -4.5567775 -0.41845965 3.1698368 7.8092833 2.1812086 -0.5894222 -3.0878768 2.8301086 3.8595555 -5.433183 -0.8605603 -3.037099 -3.9697912 -2.1844609 -6.922158 0.7384874 -6.903874 -2.497509 -2.663949 1.3401622 0.8581536 5.297683 2.6214454 -5.090744 0.777156 7.969006 10.693908 -3.805936 2.5618072 4.25958 -0.634607 -1.8547652 -9.669223 -6.770855 -6.5856805 8.045142 3.7241347 -4.965222 2.8289433 -1.2062606 5.8275957 0.3045216 0.1418993 -1.3940504 9.915648 -2.930429 2.131117 -6.6638684 1.7767497 -0.36451125 0.3712257 5.773714	3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone is a member of the class of piperidones that is 1-methylpiperidin-2-one in which a hydrogen at positions 3,4,5 and 6 has been replaced by hydroxy, phenyl, phenyl and methoxy groups, respectively. It has a role as a plant metabolite. It is a delta-lactam, a secondary alcohol and a member of piperidones.
23679527	0.6537408 10.715387 -2.923364 -6.2216077 -1.0083013 -11.520121 -10.44211 4.0889874 -7.5643916 3.7345426 8.385954 -10.510811 -0.3377768 10.733428 2.2247543 -4.186403 2.1254878 0.5274869 -14.426919 7.322173 -10.302946 -4.8969073 -1.2112973 -9.750942 -3.3387134 -0.39653784 3.152501 10.834997 -3.0679233 -6.4878616 -1.2027181 -4.303615 -0.12006448 5.7758946 4.9084544 6.221819 5.1314454 3.2896106 -3.6109996 2.567519 -3.0163426 0.7509425 1.9268248 -3.735274 -6.48874 -1.6173276 7.263845 -3.3010561 -0.74590755 3.2708228 10.224842 3.256959 4.5562663 4.24786 -2.8317964 -1.4244475 0.35308468 -4.7142854 -4.9475574 -3.7146513 0.6452559 -4.0353737 1.5675553 4.6740723 -1.2136599 2.7990882 2.2357478 0.5414016 -1.1347449 0.34919798 1.62558 4.894392 -5.05109 0.08010028 -4.7199817 -1.0017394 -4.8470054 8.523917 8.141609 9.526318 0.099819824 -3.9735608 1.132198 2.056064 -0.5121678 -5.9440126 0.92162067 -0.61833405 11.783341 -2.9149241 -3.6522064 -8.478574 0.4231838 -0.8443361 0.38136038 5.958555 -1.034971 0.44274035 -8.870986 2.022603 0.6551661 -4.952435 -6.345893 -5.0115056 1.3193779 1.5972506 -2.9119027 -0.19327985 0.25007343 2.9821508 -5.1621947 -6.344129 -7.8800163 -4.298739 6.250016 -4.708957 1.1876633 4.607854 2.3860118 8.209578 5.880676 -2.1347926 -6.506555 0.8881941 6.717284 -8.36467 8.379567 11.521253 -2.9598832 0.63633806 10.229633 -0.43638307 -10.28345 0.5252309 8.568504 0.32117203 -2.9997165 -5.191154 5.317542 3.0843866 -3.0642676 0.30291146 -0.24298683 7.0086308 12.414329 -11.698593 -2.374131 3.1713667 -6.241899 1.4660214 7.5419297 -7.590514 -16.550688 4.73458 -1.7761503 -2.0957577 4.3320665 4.457696 3.2898505 -7.5779123 -3.6495101 1.4442886 -2.4967074 -6.6683707 5.8245625 -4.6161256 12.87418 3.5209956 -2.6992922 -0.98376054 -3.057528 3.2198455 7.3523755 -0.8599621 2.791707 -3.398547 8.1101 1.812762 -6.9929504 -5.1872225 10.321418 -0.0066869333 -8.097159 -1.5808984 6.3647337 0.74443007 -10.037881 3.478952 1.6620053 5.004046 10.559045 3.4504542 -1.1978599 -4.969057 -3.8343909 -1.0959215 5.674041 0.42126226 0.09206278 0.09452893 3.3800104 -6.7439504 1.2530096 2.8266106 1.9021683 1.5684512 0.84088266 -4.9049287 11.143568 2.1377544 0.71352553 7.156849 2.526177 2.3222108 5.1994257 1.5769794 -2.877188 0.4619993 -1.3748629 -4.3519506 2.2896388 -8.02938 -6.707959 -1.8107147 -12.665194 1.0008625 3.6352453 -0.6587717 -0.23189509 0.67606026 3.9874542 11.203606 2.3761487 -4.249441 2.1576562 -3.0549562 0.032804728 0.2878796 -1.1313344 -4.2236447 -0.33805662 -5.0151396 -2.7698445 -1.1960052 4.653662 -0.5016007 0.36181292 1.1702446 -7.953111 2.8253279 5.9582324 8.366625 5.291218 1.5337965 -5.3165703 -3.0414214 7.3737264 -3.3704998 -0.48572004 -6.0570426 1.6130745 -4.5135283 -6.048339 3.185809 -5.8954945 2.574951 0.96295464 -0.50743985 3.3986669 2.5874226 4.0828075 -2.4464388 0.3957003 8.254022 13.542112 -0.8664585 5.081475 5.2795653 0.29454952 -2.8480785 -10.1843195 -3.7042172 -5.138231 9.062446 7.168538 -0.8042594 2.2704036 -1.1303369 5.5578594 0.6835571 5.215045 3.4687471 10.71502 -7.9556556 0.39259717 -8.676456 -0.48537743 3.3797448 3.1974556 5.0527472	(3S,5R)-fluvastatin sodium is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3S,5R)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3S,5R)-fluvastatin(1-). It is an enantiomer of a (3R,5S)-fluvastatin sodium.
71420	-0.057382405 10.397519 -3.0959723 -4.5407915 -0.4150018 -6.7753677 -12.16407 4.6301255 -10.318474 7.2761273 9.290051 -7.003187 0.6577642 9.401931 4.162805 -1.7843463 8.393308 1.4698074 -13.364812 7.168618 -8.642096 -1.0128555 -3.7332168 -10.318828 -1.6758498 -0.48654965 -2.3538485 12.81941 -2.7855425 -10.066337 -1.9811971 -0.5455462 2.4056497 6.92154 2.1850674 3.9388764 6.213228 6.712331 -2.1164944 -0.80294645 -7.7231016 1.5193491 9.698853 -5.7724743 -5.9394183 -3.160894 10.28844 -8.421447 -3.206074 1.6300955 9.59255 -1.206731 5.8222356 -0.48481464 -4.429058 3.2083912 -4.296996 -4.527264 -8.298125 -0.16445923 1.6057801 -0.37813354 0.38391182 10.774507 -2.6029239 4.3115325 -2.8393898 -2.0781598 -1.0788743 3.363631 -2.8306375 4.7990127 -4.1186056 2.9481928 -0.35041407 -1.1958725 0.85682607 10.438952 9.31094 9.842734 1.384162 -4.3390155 2.6481636 3.1362545 -1.2398511 -6.011322 6.151431 -2.6998382 14.253067 -1.8646922 0.51184285 -9.690699 -3.4029722 2.7058864 -0.6696522 4.8123565 -5.409393 -0.2112543 -9.139982 1.6419289 -3.4001224 -5.6213517 -6.2465334 -2.534155 3.122688 5.005357 -0.20170301 -6.4752784 0.31703135 5.6050897 -5.1169677 -5.782997 -6.7742743 -5.8099556 10.223584 -5.9227676 4.1685696 3.527782 -1.192314 7.9695096 -0.692675 -1.3834897 -7.3302503 -0.074786514 10.290092 -11.188042 6.995225 9.118919 3.4368718 4.9992576 8.427275 -2.3708384 -16.002338 6.312937 8.588053 5.758604 -2.5930705 -5.6815305 1.6867267 2.9887059 -5.109005 2.0420568 3.3710878 5.323749 11.7968 -10.06491 -4.7607546 4.8442807 -9.3935995 3.4750311 10.881471 -10.371752 -12.535083 4.8379745 -2.118742 -0.8869351 2.88164 0.054761887 3.1595805 -9.03058 -0.6996809 -2.1424074 -11.560163 -3.6830435 1.1621115 -4.2606354 19.122526 8.010456 -4.6600924 -4.4613953 -1.3879057 -1.2759639 8.836811 -0.57739925 6.9482865 -8.083724 5.729822 -0.11765754 -14.126379 -0.5697649 11.01269 0.4280629 -8.720436 -0.36386037 7.9756393 2.3819377 -10.795051 6.7183332 -5.375241 0.08490659 14.093058 -2.222439 0.8590077 -5.528472 -4.917397 -2.9834037 6.380393 -1.8442967 -0.70799583 2.49865 4.584169 -12.734692 3.56916 3.0588489 4.3070946 2.3625002 3.100192 -3.206085 7.2805195 6.2304373 -0.93697506 9.634227 3.2300162 -0.16639954 10.061425 1.6410446 -4.5527925 2.7528954 -1.0490168 -0.6355297 7.695015 -13.63365 -9.192032 -6.982722 -10.613803 -1.7087176 6.135668 -3.6528187 2.94724 -0.6534854 2.9710386 10.92098 5.140253 -2.0047507 -2.4299803 3.2790134 -4.5214367 1.07101 -0.14029464 -3.6294918 0.19046739 -7.9139137 -6.6760125 1.5847089 -7.476415 -4.697025 4.046619 2.158442 -10.741924 2.9588575 5.614713 9.411119 9.341894 0.01061286 -7.56855 1.5248569 6.759595 -6.8494415 1.5334634 -9.291045 -4.5910535 0.58316064 -9.411917 3.447632 -8.591703 -4.252267 -2.6398442 -1.0233315 2.8881814 7.2457547 1.1569716 -4.0734463 0.32313278 13.1610365 17.036318 -9.91256 -1.1984478 8.7929735 -4.7865276 -4.080582 -16.241812 -12.072717 -10.157753 8.289748 1.976609 -3.3299382 5.2750154 -3.0513551 6.410047 1.276439 2.648092 1.4430244 12.345178 -4.1063356 2.5300221 -8.856668 3.3835425 3.5313 2.964356 5.6188684	Loperamide hydrochloride is a hydrochloride obtained by combining loperamide with one equivalent of hydrochloric acid. Used for treatment of diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has a role as a mu-opioid receptor agonist, an antidiarrhoeal drug and an anticoronaviral agent. It contains a loperamide(1+).
442431	-2.0451393 10.960239 0.39900047 -1.904584 1.6767313 -23.351954 -3.13148 0.87521636 8.163002 3.7161822 4.4512615 -9.608906 -7.1657734 16.299051 8.753795 -0.780617 8.932908 -5.0734916 -28.66157 12.907547 -7.5000763 -17.633457 -8.502607 -8.804014 -7.229105 3.0731354 0.81614345 12.069182 0.036543086 -6.367334 1.5642883 -1.4053457 6.6277514 10.562002 14.568506 2.1135693 -1.7157905 9.028573 0.07150666 -3.2269034 -11.239782 5.5178256 -0.013294758 -4.535503 -0.58101714 -4.600793 6.544608 -0.23347938 0.93599224 20.552046 10.565595 -2.0103068 10.243546 1.8424093 10.428795 3.6272244 -9.024806 3.3087273 -5.314441 -0.7818726 0.8949176 -6.1425295 -3.468719 5.6942735 -4.7714467 -1.7681975 3.6491268 6.041553 -2.5746596 -3.7525768 2.8952682 4.0213695 -6.8262053 5.1548166 0.6220645 -8.519644 -19.023708 17.877932 5.6904516 7.792426 -5.1270795 -9.577517 -2.6493452 1.348246 3.5361133 -3.5490398 6.021961 -3.1116257 13.305676 -7.4795456 -2.1901236 -6.929896 -1.7531701 2.2915423 -0.2621291 -1.7617841 7.608837 3.3664312 -3.8573465 -3.2785668 6.4932413 -8.871327 -16.846466 -1.7283223 14.122194 6.344783 -1.5023025 -3.8428316 2.6697881 2.7887154 -9.005402 1.703761 1.4917203 -3.285517 18.70707 -11.817164 -1.1029105 1.5394866 10.657122 10.811888 10.539669 2.162616 -13.206489 -5.389666 12.183517 -22.454424 16.904865 10.346439 -13.675861 8.543991 1.5552182 3.5477643 -15.597851 10.658504 26.44138 9.377378 3.8158498 -5.1776648 11.819182 17.640759 -7.9584336 -0.85932374 1.8465552 6.783722 24.38237 -9.399292 -8.256433 11.920938 -15.752498 3.4123666 15.541758 -0.7806909 -19.363447 5.058935 -3.7968693 5.618863 18.443073 6.2629156 12.423452 -12.196612 -15.256329 2.5846684 -6.9873934 -3.4949863 9.801976 -3.675918 31.204603 9.780898 -9.728282 -6.28428 4.807272 9.831207 11.246598 -3.9476688 -0.7523908 -0.8832851 10.706861 8.579015 -5.1496367 4.6252317 -4.8825655 0.4672957 -16.962185 -3.6582775 4.0462856 -4.919483 -2.2602644 -4.864238 0.77016175 -0.527583 8.850782 2.5040612 3.0977354 5.2686343 -5.2200713 3.9986362 5.8343425 -1.078714 0.21764342 0.5662568 3.0390952 -9.783537 6.6195946 13.323086 4.9438024 -0.04018575 -4.9011602 -1.8359393 4.198174 7.309163 1.3424461 3.1224544 -5.870161 -5.081522 -0.63429725 8.136557 -1.1744683 3.1077232 1.9714512 -8.550502 1.8306019 -10.685736 -5.012812 4.7164564 -7.489482 -9.805577 -2.6183758 -1.2795916 5.583676 -1.1979272 4.8709297 8.901244 6.9472933 -0.31404597 -6.5517044 -0.3745622 6.1923428 0.7058882 -9.434706 -8.719599 -3.5681832 -8.727906 -7.490612 -0.57570505 7.795922 -0.35125723 3.5501432 -5.8608747 -3.2147388 -2.4534276 4.4964547 10.095175 -2.8600106 6.2510824 1.9074811 7.7512856 3.809088 -16.415226 -5.3587728 -1.155986 -8.386232 -7.3530025 -3.3770592 2.5923984 -6.6544785 -2.9910996 5.334287 2.9195888 6.970718 3.7264724 3.453576 -2.46852 0.66219 9.216249 19.299149 8.541525 3.1789303 -0.48939162 6.3512454 4.122142 -9.142164 -10.372324 -3.7031024 7.095712 11.510248 -11.557469 -3.2115242 -5.4555416 17.48051 4.398579 1.3997567 -4.0121446 21.070457 -2.153627 4.5412135 -15.514542 1.9867642 -6.794627 6.7848043 7.914616	Narirutin is a disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an anti-inflammatory agent, an antioxidant and a metabolite. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a rutinoside. It derives from a (S)-naringenin.
72193640	-3.7353845 4.9780383 -1.3804203 -2.95479 -0.3771131 -15.190922 -4.48802 2.5197737 4.1531034 0.83589333 7.4264035 -10.973402 -3.5373073 15.592301 9.321519 0.10985543 7.279581 -2.9235568 -21.001057 9.157166 -7.00882 -12.31354 -3.2071695 -7.908612 -0.6101794 0.30580044 -0.130465 10.252747 -2.4449418 -3.558663 0.82719004 -1.7053639 5.3394165 6.8941407 7.3652396 4.480672 -1.2354324 4.451551 1.127023 -2.4870915 -4.712412 2.3597155 -2.5253713 -7.6453753 1.9866242 -2.1152172 8.503975 -1.9577619 2.631692 15.457431 8.735034 -0.5042427 5.239749 4.9159074 2.3202658 3.5522468 -7.3129067 -0.7479998 -3.7538369 -2.3787916 -2.448862 -6.499647 -1.2480917 3.7924254 -2.6263323 -1.8898282 3.7368836 4.25664 -3.0588558 3.0743227 4.5659027 0.14468773 -3.976509 1.8939203 -2.7604506 -7.4928856 -12.184374 15.747404 9.032416 9.303069 -1.761137 -6.9772887 -0.94486624 1.0132726 3.489576 -2.5219886 2.3220136 -1.9139453 13.981138 -6.355242 -2.0543916 -8.975814 -1.2875493 0.28240603 1.833626 0.94872344 3.9982622 1.5731864 -5.7635674 0.12985627 3.267673 -9.41783 -12.17655 -2.3888474 10.297026 2.7921703 -1.7649097 -2.331972 2.7353354 -1.5486517 -7.3894176 -0.8129179 -2.025431 -0.562215 12.805873 -7.6851034 -1.2241727 -0.638752 7.126726 10.699325 7.167798 2.2030632 -10.073886 -4.1557913 10.202491 -12.798396 9.75013 8.921575 -10.806247 4.002046 3.0425928 2.7913446 -12.637032 3.9025548 18.790297 7.245363 -0.7494817 -5.2264442 9.004039 12.4451885 -6.3344116 -3.5511181 -1.901278 7.9608994 17.555006 -9.584225 -3.4056535 4.61342 -9.637668 -0.1821936 11.2987 -2.5884798 -18.97507 4.7048817 -4.954098 4.688334 12.216709 4.5034485 4.2397537 -10.651263 -7.5175924 1.2129356 -4.07077 -4.96822 12.353043 -3.5224652 20.43782 6.597148 -3.7326021 -5.240053 1.7258437 6.767611 9.348368 -3.9288862 -0.015908707 -0.041679338 8.632612 5.0271454 -5.61244 3.8031824 0.49727952 -2.4273243 -13.777297 -3.5855598 4.657629 -3.802073 -4.8959703 2.2872212 0.67202306 2.209909 7.872484 1.1643803 1.9091495 2.7572837 -7.1054792 1.3292319 5.5025487 -1.2570312 -1.9643462 -2.5645537 2.4456778 -8.986519 4.4055533 7.0094223 0.18767823 -1.2281799 -2.2598195 -3.2213206 4.4535127 3.3034482 -0.35129035 5.100823 -2.9015872 -0.55940783 2.6778665 4.1190534 -1.6451716 5.2535405 -0.53701174 -6.655456 1.0333906 -9.744349 -5.3221216 0.62931895 -8.49946 -5.294373 5.681651 -1.8812706 3.1331317 -4.2427583 4.8785434 10.415429 4.2546268 -1.9610325 -4.5378585 -1.8761891 1.2628582 1.429406 -4.574667 -6.0932536 -0.8751903 -7.219406 -5.886661 -0.44264427 6.852316 -1.1033896 3.667637 -3.1912894 -3.6531878 0.76221097 2.9605694 7.927364 1.3057094 3.6465046 -2.1529512 1.9539301 3.3290586 -11.153602 0.03183661 -4.715226 -2.4085765 -7.2260323 -4.9944305 5.37633 -8.0185795 -0.7887587 2.4510329 1.4195193 4.2087555 5.3366385 5.8591094 -3.6603386 -2.3055604 12.212911 14.8561125 3.6378012 5.2545824 3.1903453 4.570796 -0.24050188 -9.345526 -7.7484636 -4.444115 7.49997 9.939341 -8.42785 -0.07378936 -0.5274944 12.338022 3.9880772 1.430462 -1.3592116 13.699869 -3.7975159 2.740534 -10.08466 2.0854204 -4.7118464 4.7645454 4.7698894	Quercetin 3-O-beta-L-rhamnofuranoside is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.
56955925	-5.4113746 16.777676 8.738071 -1.5268625 1.1352861 -46.561127 4.566425 -1.1695834 28.989805 10.820571 -1.0498652 -11.503102 -22.40254 15.628971 12.061402 -5.2365546 13.229991 -20.52865 -56.185184 26.922499 -13.587931 -35.96052 -27.053585 -12.040264 -22.174316 5.2547283 6.1154866 15.671671 4.2594066 -13.641485 6.6869926 -4.437385 8.033838 21.277945 40.53415 -0.17061026 -11.837018 24.049353 4.736195 -0.15680781 -27.39167 10.032993 -3.7302084 3.3855991 -6.9027343 -0.29784805 -1.2068542 16.152334 -3.8349462 50.02042 17.527838 -8.273743 23.824667 3.8488889 36.083996 0.97945666 -9.033264 24.069984 -8.95534 -5.0317183 11.058312 -18.227545 2.0622647 14.106062 -14.57921 -1.271909 10.978936 9.721586 -1.475192 -18.93564 1.5258197 10.861584 -23.937386 10.703576 1.1920145 -15.686255 -40.75194 27.461983 -1.2937497 5.4152975 -22.755836 -17.905775 -12.400475 6.8402224 12.776871 -6.1882477 21.262474 5.9877906 19.719011 -8.770158 -2.701967 -1.3145361 -0.9540801 8.236275 -5.605124 -11.364592 20.669779 5.884998 -0.016964808 -9.404339 23.022968 -2.196316 -32.793728 -2.0615277 22.95054 9.986617 -3.4485135 2.5899394 4.101429 12.392984 -17.600641 14.449523 9.608506 -4.3641043 36.08363 -22.961323 -10.842556 12.88862 25.377747 18.76144 22.173037 7.8965616 -27.360619 -9.652764 16.225151 -47.02454 37.896942 19.846336 -30.103247 19.244476 -0.9667705 10.383358 -30.005882 38.338432 50.382854 11.027432 13.075693 -8.337344 36.46122 32.796 -18.587666 -0.10047233 8.735748 10.483121 51.376682 -18.181238 -18.32974 38.783527 -29.835989 5.045044 20.764502 10.107868 -22.07452 9.161301 0.15842834 14.212739 43.986504 23.996763 46.704075 -10.650627 -44.360588 1.5203731 -20.937181 -1.4975634 13.378125 -6.3991265 66.16435 18.522432 -26.202234 -1.0216882 19.248972 26.478676 19.93961 -6.1241655 -7.520683 1.5530175 31.208033 29.884102 -8.1399145 -3.9353867 -25.509748 5.379278 -24.393965 0.882338 3.3072352 -8.064891 8.539789 -20.285059 7.9462934 -2.7332523 16.134024 12.503129 6.4288898 15.715867 1.9159018 18.17404 4.4461017 2.8271549 5.3753314 5.4776225 1.6531748 -3.3664043 13.167221 32.189495 13.0580845 -2.4087596 -5.05661 1.12715 -1.5107435 19.222637 5.295731 -6.863872 -18.520401 -9.4391775 -12.342214 20.797092 -4.6604023 -0.35551503 11.095751 -14.808291 -4.6093545 -2.5884814 -2.5804274 22.787123 -9.431442 -22.825756 -22.915344 7.9292893 10.572776 10.67672 0.7729357 5.5216618 6.533421 4.255683 -5.470837 3.8139458 25.610294 -1.2984487 -32.655293 -14.8610935 -7.769918 -3.7681482 -1.6134815 -5.128743 20.53553 5.6487217 3.866737 -16.445284 -6.4615855 -5.2887697 8.092465 7.942419 -15.240869 13.777746 14.83406 20.336538 0.6542122 -35.52117 -15.39775 9.143605 -17.28806 -15.236717 6.1187506 -3.0411046 4.6399074 -10.528322 16.458815 12.973304 23.664848 -4.4363623 2.6509476 1.7235242 2.9556315 2.253026 36.82268 33.282825 -3.290977 -16.586697 16.775888 15.981307 1.3667932 -7.5460086 5.4339542 1.2606493 23.03409 -22.374458 -14.566778 -10.291297 28.44474 7.9512362 11.684105 -15.118071 42.446278 -3.6068816 10.738395 -36.371006 -5.971873 -9.828261 19.663202 9.460623	Alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc is a branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Man residue attached via an alpha-(1->3)-linkage. It is an amino hexasaccharide and a glucosamine oligosaccharide.
101597	6.1474843 6.4207053 -0.34000048 -2.7446318 -2.5633576 0.88855565 -7.21934 3.9974782 -7.145386 6.4643617 4.4449635 -3.8099582 -1.4409887 7.0455623 -1.0191355 0.60086304 9.677589 1.8486001 -2.593289 3.653757 -5.414198 3.0163286 -6.748396 -5.7143807 -3.4006739 0.92437935 1.0849279 11.373282 -2.5068932 -2.3895283 0.7764992 2.4432933 0.65547264 4.082972 4.3686047 -2.0614011 5.052805 1.8968052 -2.6010604 -0.55183035 -6.929191 -0.54448354 9.131001 0.21181107 -3.4230552 -0.24157158 6.3057036 -5.0148773 -3.6718948 -0.050107166 5.3296385 0.5640791 1.0901343 -2.53235 -3.3005552 4.015226 -0.31765097 0.91964996 -4.805638 -0.743509 5.4047456 -4.733865 -0.74055034 6.6917677 1.4849255 2.2746563 -2.5212085 0.06084081 2.3352463 -0.32109347 -2.1165648 2.5765483 -1.3896794 0.6415963 1.2759159 -1.7263935 2.10154 10.357481 4.612067 4.454198 -3.7542636 -2.9805436 1.0164126 5.099426 2.1987605 -6.2752876 4.0875535 -2.8409948 12.750465 -3.1716177 0.7668229 -5.819992 -2.7527006 2.4785798 -2.9514499 6.234136 -5.1889186 -1.304217 -4.8529477 3.3359663 -0.9398053 -4.8432755 -5.6704574 -0.85819393 2.1189258 3.3025463 -3.5081625 -1.7524073 -1.0392985 5.3330793 -2.708145 -1.0980215 0.01570186 -0.86888266 7.576899 -5.5990906 0.06732836 0.39911416 3.6022637 6.3250184 -1.848193 1.3742487 -4.801955 -0.24046126 4.865422 -6.7524757 5.5996156 4.537027 2.3313913 5.944655 4.351533 0.46581247 -11.384871 6.0593567 6.813284 2.0849857 1.3563298 -0.70800114 1.2006224 2.8268893 -3.0209742 1.220169 4.3843656 6.0139656 4.517151 -4.2775307 -5.5133805 7.6189966 -3.8662064 4.179043 2.295953 -3.9955657 -4.3347864 2.505186 -1.8593254 -0.7973683 0.9076572 2.1135252 4.2287364 -3.2340562 -1.8742508 -1.1908603 -10.069237 -4.590155 -4.625119 -4.374933 10.107433 4.81217 0.007542476 -3.9472563 -4.0280204 -1.2321573 4.683524 -1.5831822 1.2939237 -2.6796253 -0.97285384 2.616074 -8.616058 0.22618327 7.232398 -0.033886056 -4.2146163 1.7594569 4.8355236 0.530851 0.3408189 1.2664514 -3.6506991 2.2936475 7.6752467 1.4399368 4.326522 -3.625232 -4.2695785 2.0251665 0.75586796 -1.8576546 0.30929333 3.4546523 5.133836 -4.8198533 2.5680172 3.6615515 3.322408 3.991981 1.9646685 -1.363777 1.2767193 6.810117 2.1500354 1.2906452 -0.7103814 1.0516461 5.336556 0.4844883 -1.2251515 -4.5961275 -1.3647051 1.3582788 7.0653315 -7.0486593 -4.127594 -6.7205567 -4.5967474 -3.5238054 -0.4957857 -1.7015958 0.17172198 1.9052098 -3.7381587 0.38738197 4.172695 0.9803029 -0.23604244 3.3683455 -0.5862562 1.911304 1.364148 -3.8516781 -2.1028883 -6.605958 -6.4787245 0.18835342 -4.715575 -0.18864504 3.165219 1.6514369 -6.192098 1.2282295 5.3817973 6.5680246 7.999647 1.098903 -4.722581 3.822442 4.0366535 -6.654153 -1.2940742 -5.6382775 -5.3389206 3.1026943 -5.077 1.345215 -4.828572 -3.6252937 -2.2633421 -3.035426 5.0440445 6.4670258 -0.48855022 -1.08182 -0.98744226 5.619488 10.183191 -5.904304 -5.2676783 -1.3000517 -5.5795746 -4.623228 -9.369961 -7.0417256 -7.663713 0.7021873 1.6819258 -5.3653197 -0.44221994 -5.299643 3.8485112 2.1927953 1.130362 0.7129955 7.451001 -0.7290402 0.6075307 -7.1294355 1.1004673 0.6057657 -1.1200428 5.0130577	Cycrimine hydrochloride is the hydrochloride salt of cycrimine. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as a muscarinic antagonist and an antiparkinson drug. It contains a cycrimine.
6323266	0.22840324 5.0698533 -4.1931257 -0.34009755 -1.1608566 -0.87582123 -3.8291922 3.1975195 0.12071654 -0.79778457 3.4379272 -5.105283 0.4107407 8.636081 -0.10050745 -0.9460998 3.894805 2.2443137 -8.056466 3.5550306 -4.6234207 -1.0362935 -3.7354336 -3.7441301 -1.5597563 -0.504285 -0.34587464 5.745985 -0.35705274 -2.7634645 -0.54460853 -1.7381148 4.5005207 5.7021174 4.533325 2.877499 1.6975739 0.32292825 0.017264403 -1.8149126 -0.31473643 -2.3628905 1.0953679 -3.9196076 -2.3999953 0.29486626 3.407703 -2.5517266 -0.496025 -0.4656802 3.5645611 -0.99758303 1.2978897 3.086996 -1.1895572 -0.3104775 -1.4204594 -3.816259 -4.272946 -0.7516036 -0.42676866 1.8738751 -0.13372529 2.3669472 -1.802072 2.1244085 -0.58120716 4.597208 -0.585175 1.2123511 1.5577903 1.7611284 -1.0613551 -3.565263 -0.47592008 -1.5607438 0.21701424 5.797201 6.644162 5.996457 -1.6198175 -5.3493695 1.1799144 4.0358715 -0.6350884 -1.7315373 1.6300745 0.8464211 6.5499344 -4.7346954 -0.8858017 -1.3060095 0.29399484 0.9356238 -2.9983842 4.838241 -2.4594557 -1.3376149 -3.0421715 1.5322233 0.03656626 -3.2863083 -6.822633 -1.0873799 4.4179673 -0.39482012 2.1940951 -0.39411852 -2.1816943 3.3160505 -1.8858323 -2.3336005 -1.3874408 -1.9581505 5.0364504 -2.1939042 1.8317959 -0.7936856 2.0816782 5.6893473 1.4468637 -2.0237718 -6.640997 -1.5210345 3.8346627 -3.3608942 7.0622005 1.5422537 1.9136853 4.833241 5.1329417 -1.5715969 -8.963467 4.73682 9.258417 1.0749415 3.3977077 0.21240602 4.7438655 6.6852217 0.7179283 -2.6566105 2.3359733 5.2440734 4.1215267 -0.36413494 -3.512089 6.3813295 -3.6821878 -0.8655226 2.2685614 0.89517206 -10.049327 -0.8639925 -1.2618753 -2.71202 6.290056 0.28532007 -0.12440562 -4.722708 -1.0623851 0.44997746 -8.575021 -2.6775477 1.5170062 -7.080889 7.6888056 3.446283 -1.5585531 -1.2746093 -3.2120948 -1.6890291 4.4167933 -4.3284864 1.9941399 -1.5191948 0.6088686 -0.58011377 -0.4619686 3.1213636 2.7300768 -0.71350527 -1.4521576 -0.7608006 5.1210747 -3.6257186 -2.529915 3.5644252 -0.47276932 -1.3341705 7.516771 3.1465154 1.0297977 -2.1919644 -5.0483065 1.239738 1.4996076 -3.6277082 -1.2559432 -0.2637501 3.8456893 -5.809151 3.1947556 2.4064949 2.079288 3.9148278 1.428371 -3.5766616 1.9022076 1.6735823 0.7161884 4.9563055 3.3366616 3.0596304 6.57598 -0.11110242 0.6336467 -0.012111455 -3.4995885 1.1440501 3.1271656 -7.811356 -3.2019088 -2.5153875 -4.3687057 -2.737791 1.7636607 -8.050885 0.77029014 -3.4934773 -1.3948622 0.6416846 1.4119222 0.620768 -0.38534182 0.17006052 1.5148861 1.1234543 1.8980134 0.5004352 1.0082068 -8.902404 -5.7602835 0.16444483 -2.065013 -1.1934901 5.3928685 1.3837746 -1.9830072 1.4941847 5.489781 2.1752849 4.0878053 1.8252382 -2.7940245 0.9351634 3.6672397 -5.2034707 0.6643927 -4.364681 -1.5500041 -2.1432934 -4.985093 3.3880136 -5.705996 -0.5377283 -0.30535743 0.009021133 2.7336342 1.7347332 1.6393843 -0.12583788 -0.3060638 4.75796 4.6003976 -2.4281898 1.1290908 1.3404651 -2.6093092 -3.8355792 -5.756691 -3.5097272 -4.194658 1.7576017 2.6772025 -2.5120392 -2.1657836 -0.0070120245 3.1698456 -0.63296145 -0.53654206 -0.34357756 5.1702757 -3.064897 1.8991939 -2.1498961 1.3084022 0.89163476 -0.008381039 1.5555946	Tipiracil is a member of the class of pyrimidones that is uracil substituted by chloro and (2-iminopyrrolidin-1-yl)methyl groups at positions 5 and 6 respectively. Used (as the hydrochloride salt) in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is a pyrimidone, an organochlorine compound, a carboxamidine and a member of pyrrolidines. It derives from a uracil. It is a conjugate base of a tipiracil(1+).
16122509	-0.41115338 4.4177356 -3.78364 -5.218164 1.011023 -8.704845 -3.0330153 3.533324 -5.3412104 3.70157 2.910139 -10.049985 0.25598663 -4.165329 -2.4957697 -3.9914784 0.22880971 -1.6935062 -10.124881 4.0065255 -4.8231 -3.7916837 -2.2604594 -6.572128 -1.7449481 1.925728 1.5096201 3.575794 -5.043962 -6.978672 -0.6852398 -1.2501116 0.9485215 6.152371 2.670628 2.629108 -4.5440416 4.70993 1.8827517 7.742025 -4.3884177 0.91646284 -2.894162 0.2608778 -9.4424715 -0.5452944 -1.6157309 1.1331905 -4.0539713 4.8171306 3.4000518 2.3530812 0.22650848 3.587003 3.767371 -0.3540908 0.6456367 -0.023000628 -1.1222485 -3.5857933 1.1472292 -4.934322 5.993187 4.7926483 -4.709489 4.6207514 4.609199 3.480271 -0.9709653 2.054286 3.642545 4.2762613 -7.6821523 0.6664817 -3.5965066 -1.7417458 -2.9889805 -0.1556114 1.291121 7.3481193 -7.1569204 -5.336211 -5.2451906 6.8231883 3.8288956 -4.095639 -0.48825428 4.588476 5.2624664 0.101618744 -1.3443612 1.7172749 -2.2172413 4.1846685 -1.5615308 0.25415665 -0.12709188 -3.8419294 -2.1018536 2.498842 3.6543174 2.5344424 -4.408277 -3.5752466 0.18435597 -2.6197236 -0.35454914 0.71122867 -1.2606292 4.1452355 -4.7546844 -0.50748664 -5.6676 1.391103 2.3676043 -3.034387 3.602871 3.3389783 1.762472 5.2592764 1.9174436 -0.91701436 -4.9716644 -1.0380404 0.9155256 -4.286402 7.777123 9.349817 -0.24966648 1.1985288 8.805868 -0.22627401 -2.9927642 5.58232 4.0852346 -3.6207025 -2.3432434 0.57616913 11.478798 -0.78187305 -1.5484674 -2.3999038 2.2718456 4.412013 9.263556 -8.131531 -3.795167 6.868864 -6.400252 0.77069044 3.2557702 -0.53488195 -2.6390913 1.2653747 -0.3435489 1.994154 7.397447 5.346931 6.7208967 -1.7072306 -8.197584 -0.20314825 -1.9438351 -4.623579 2.8343048 -5.838182 10.885839 3.5304027 -2.7979658 -0.25501794 -2.3593733 4.079495 2.9795709 1.1580474 0.18708427 -2.3009422 10.853416 6.241036 -8.096873 -10.86619 4.6509676 -3.0505474 -5.8727207 -0.07594752 6.1386304 4.199559 -3.0767245 -1.734146 5.511506 5.0362296 9.425437 6.8851285 2.3219013 -2.8237097 -5.1677227 3.0671988 3.521756 2.8265045 3.1337852 -2.4575815 -6.867058 -4.546486 1.069938 4.07028 -0.19408998 -2.6363988 4.195931 2.9305782 4.9836907 3.9103394 0.26491365 2.4269443 1.5501864 -2.6193192 3.6981587 1.8420668 -5.4525084 -1.2375168 5.332321 0.25317216 -0.9845547 1.7822777 -3.7620425 4.4194727 -10.184326 2.0572658 -4.222861 -0.28642136 -7.286487 4.796607 -0.8562534 2.041648 -6.9296556 -2.0723512 1.1614099 4.097082 5.175837 -0.9247018 -0.663248 -1.209469 2.9036815 0.37439716 -0.61902314 0.37311158 0.7756734 -4.2701373 0.616533 -1.2128729 -1.9986653 2.9961696 7.166081 0.99958163 -3.1043997 4.837799 -1.5668657 3.244714 6.0296884 -6.038979 1.1491941 -0.951281 1.7260803 -6.4173565 -0.79881275 -1.8274239 2.6630335 0.85132205 3.2322261 3.8092463 4.751386 -2.6601195 -5.4668255 0.8775397 4.086691 3.6421413 3.472864 0.3455576 -1.7599138 -0.24956009 -1.1934257 -1.1685019 -4.424562 -2.7304082 1.0206668 -0.85139906 5.738436 -1.9586451 2.2341971 0.41912624 2.000336 -2.2948651 8.174205 -3.5552516 3.7038236 -2.4934866 -0.54917157 -6.49736 2.1831963 1.1823648 5.0703115 4.411083	Asp-Arg is a dipeptide composed of L-aspartic acid and L-arginine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-arginine.
12587	-0.4754518 0.8654369 -1.2044585 -1.9745591 -1.3888799 -2.1726072 0.006536439 0.9352254 -0.899872 0.491321 0.30237278 -3.6888142 -0.27243567 0.63101804 -0.6161084 -1.3072126 0.25366968 -1.2981936 -2.5593243 1.020304 -2.1562808 -1.6016537 -1.0278198 -2.5151637 -0.9141869 0.072211534 0.6372159 2.89986 -1.4260162 -2.3463266 -0.14060481 -1.2840972 -0.5232161 2.8757453 2.070679 1.9815494 -0.7716443 1.7453401 -0.91408145 2.1751728 -0.5569925 -0.17961693 -0.22758263 -1.242655 -3.7661505 -0.23194751 0.3889383 0.7163527 0.29415303 2.2188435 1.3911399 0.37527013 1.0127655 2.1446562 0.58264315 -0.24989152 0.97329974 -0.5581852 -0.29293108 -1.6813519 -0.4024307 -3.1383753 1.9746492 3.410546 -1.2377146 0.6652315 1.8391534 0.9199749 0.5783897 -0.51056015 0.50920856 2.4634287 -2.9127223 -0.3498872 -1.0455704 -1.2634357 -1.7308877 1.3512437 0.94146967 1.8554987 -1.07579 -0.283381 -0.9507314 2.0470507 0.9769636 -1.4761925 -0.12893428 0.83761895 2.964138 -1.1360712 -1.1064565 0.65192705 0.37175587 0.53768986 -0.1988169 1.4641377 -0.24934575 0.55801535 -0.7401097 0.44267505 0.47402298 -0.32536983 -1.4000753 -0.8500562 -0.92058784 0.5040825 -1.7925248 0.16929176 -0.475705 1.6603243 -1.2143072 -1.1048733 -2.7400753 -0.6094828 -0.83287406 -0.50252104 0.85676396 1.7438941 0.13999194 2.5529666 1.0334629 1.2862015 -0.8315486 0.44488475 -0.43707564 -2.343172 2.4974985 2.9040632 -0.6687006 0.25801456 3.465489 -0.92319906 -2.3774636 0.7563445 1.059413 -0.5762381 -0.24936087 1.2392497 5.1342325 0.47274655 -1.857325 -0.21524608 -0.7897341 1.988836 2.2488196 -4.53587 -1.5575268 1.3121116 -1.8077524 0.4251339 -0.4588458 -1.334457 -3.7808366 1.7141956 0.37460804 -0.9740821 1.2608452 2.0850925 2.8834233 -0.907017 -2.9072042 0.6547189 -0.7201221 -2.2546782 0.022598833 -1.2391877 2.742472 1.6294099 -1.6325444 0.29111603 -0.036840074 2.3799887 0.33274278 1.0832278 -0.9858184 -1.3921372 2.7839415 2.785805 -3.0413191 -3.5616753 1.652912 -0.56943804 -1.5189383 1.2765723 2.2701805 1.3242159 -1.6466548 1.3447983 0.42139924 2.882773 2.1123464 2.871941 0.10827922 -1.5098395 -0.1733959 -0.4511699 1.679697 1.8490297 1.0999688 -0.056267925 -1.3902166 0.48228207 0.62707293 2.6068559 -0.9105533 -0.8668554 1.3156264 0.14044124 1.1962008 0.9100361 0.3800316 -0.33772483 -0.8308912 -1.5792314 1.0353649 -0.26017404 -1.691992 -0.60552955 1.7990597 -0.11045392 -0.9527993 0.879174 -1.8592181 1.5633299 -3.7966864 0.39088875 -0.63462466 2.1051528 -2.2627726 1.4105095 0.9583551 0.9128541 -2.1228187 -1.607194 1.443392 0.03593581 1.808612 -0.16800874 -1.0453503 -0.64907086 -1.2459601 1.219819 0.420557 0.18415782 1.0764854 -0.873734 -0.13155568 -0.08028263 -1.7995026 -0.36607313 2.340816 0.1379488 -1.0727035 0.8398496 -0.2314428 -0.7445911 1.9335572 -0.22096896 -0.770206 -0.013718069 0.811664 -1.4825727 -0.92160046 0.4033699 0.44217002 1.506104 1.0547438 -0.73170197 1.111023 -1.1298245 -0.463282 -1.1579953 0.85147434 1.449205 1.6979645 0.877152 0.2483921 0.5850594 -0.49553287 -1.1877756 -2.9630015 1.1085231 0.34538227 0.22666855 2.1262896 -0.14734614 -0.69240993 -0.039186783 2.0144205 0.5685485 3.2829392 0.19617788 2.2601364 -2.272654 -1.2128224 -3.4039407 -0.281693 -0.089333735 1.1768644 1.5795984	Isocaproic acid is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isocaproate.
11053	-3.1668396 6.992883 -4.341834 -1.28405 0.78987134 -7.846219 -6.5545955 3.5207114 -2.6145825 0.509277 4.201469 -6.8676257 4.005153 11.741899 6.5308013 -1.6137357 4.0652676 4.27712 -11.210351 5.4108505 -4.364665 -3.6766498 0.7923913 -6.7510295 0.064287186 -1.4691423 -1.9546862 7.182491 -3.2781205 -4.5954814 -3.3461103 -1.068431 5.32513 3.8076282 0.8854593 6.031732 2.0477424 2.3867881 0.3901326 -0.9691557 0.23543963 0.8539292 1.0724779 -7.1433525 0.044008553 -2.6681714 9.430627 -3.605014 0.6876197 3.152159 6.9556775 -1.2947918 3.7863028 4.9865394 -3.9222841 -1.6163683 -5.7154274 -8.081692 -5.4623666 0.011953529 -4.3838754 1.1181878 -2.278931 0.97585404 -2.8387702 1.5971936 -2.4717252 3.173551 -3.7921846 4.115524 2.039109 3.293642 -1.3073759 -2.0249271 -1.8919948 -3.3784313 -6.4064293 8.693176 10.195581 11.661494 4.595228 -4.219599 2.9648724 2.5767722 -3.3338132 -0.009894028 3.6867867 -3.642639 7.926223 -4.943434 -2.5263357 -6.363832 -1.1752844 -0.781388 1.0474416 3.0279012 -0.54545224 -0.6857997 -8.596687 -0.3272491 -3.6844573 -7.238235 -8.793446 -3.535139 8.304293 -0.3418486 2.4659011 -5.3461523 0.09244292 1.6797127 -1.7704655 -6.196105 -4.7332754 -2.8124447 9.310575 -4.7248545 5.6294804 -1.3769917 2.5928519 9.077511 3.2803795 -2.2818491 -9.433602 -2.107611 10.898164 -7.470839 6.9106345 5.8752494 0.9241483 3.2797682 7.393314 -1.7014253 -10.6352825 -0.86978936 12.59038 5.5475035 -1.6049691 -7.541714 3.065195 10.918617 -4.521327 -1.4990116 -0.8590575 6.8238354 11.5672245 -5.7295985 -2.455545 1.0115633 -8.078856 2.9397314 11.418309 -3.1891613 -20.557045 1.2759011 -2.904207 -1.5794034 7.4838653 -0.3125842 -1.2800481 -11.402568 1.0081547 2.045874 -5.438686 -3.3015437 7.5801353 -6.5292974 10.880782 3.5228338 -1.6345637 -5.089777 -3.939241 -2.9342134 8.413086 -4.1133876 5.2350264 -3.8417108 3.142072 -0.33358082 -2.7961118 4.300902 9.106182 -3.0226238 -6.491907 -4.571221 6.385497 -4.6200104 -10.271637 6.890618 -2.103494 -0.49893177 11.246488 -0.46870938 -0.69104326 -2.1327755 -8.759628 -1.1849456 6.3984528 -3.6673722 -2.1185257 -2.930533 4.037239 -13.988102 3.8759258 1.8561289 -0.53264546 3.3639662 0.7422787 -4.763115 8.203326 3.509668 -0.23902863 13.873266 3.8332098 2.1573627 9.79598 0.99232024 -1.668649 4.912421 -2.6589904 -3.4480636 3.232766 -13.306465 -5.661741 -4.34929 -10.405731 -1.0675356 9.029212 -7.312554 3.9002907 -7.911319 2.3447726 10.127862 5.6105833 -3.666287 -2.4919682 -0.5619714 -1.9180479 1.3525699 4.0598702 -1.783546 2.2117858 -10.009484 -7.4390864 0.55350626 -0.27699235 -5.7549186 5.1417933 1.391045 -3.134584 3.4930644 4.676814 7.4633083 3.8090162 0.041059628 -5.155854 -0.51219696 4.997948 -7.5777397 1.9994519 -8.672042 -0.38152736 -5.517586 -10.153495 5.3736534 -11.100265 -0.27720267 -0.88947225 1.1128861 0.7747601 4.663253 2.820995 -0.48948634 -0.046969086 13.451327 11.3166485 -5.4687934 6.9832234 7.1297984 0.011296749 -4.583431 -8.196925 -10.313459 -6.1559167 8.517712 5.3823156 -6.932454 2.9697115 0.644495 7.6728206 -1.466423 0.66677374 2.1940804 8.808548 -3.801098 3.0337622 -3.6778443 3.8397708 -0.32687283 2.3664703 4.017167	Violacein is a member of the class of hydroxyindoles resulting from the formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 5-hydroxy-1H-indol-3-yl group, where the newly-formed double bond has E configuration. It is a purple chromobacterial pigment that has antibacterial, antifungal, antiprotozoan, and anticancer properties. It has a role as a bacterial metabolite, an antineoplastic agent, an apoptosis inducer, an antibacterial agent and an antifungal agent. It is a member of hydroxyindoles, a member of pyrroles, a member of oxindoles and an olefinic compound. It derives from a proviolacein.
21520	-6.2207336 5.4210267 -9.985223 -1.8469164 2.4134557 -15.990719 -13.572331 2.459421 -9.0282135 9.870901 12.395671 -16.508814 0.2971178 12.03341 12.262073 -1.8973677 4.562279 -2.155908 -22.435623 8.260545 -11.264053 -2.548417 3.5077276 -8.762191 2.8514588 -4.8507686 -2.4824915 9.881504 -9.745485 -9.90949 -7.2045627 1.4533409 2.9339437 7.4543023 -4.9076095 8.893911 -0.45117998 4.699782 1.4796226 -0.30508402 -5.33769 3.9797711 -0.04049474 -0.58910763 -4.203877 -3.780331 16.622387 -10.353221 -6.7784204 10.381196 9.665294 4.971018 6.747416 5.788384 -0.66846347 2.5309057 -15.370093 -3.1766765 -8.728358 -1.5231214 6.128355 -2.0587263 -0.67744046 -1.2447745 -6.6446505 3.8449225 1.4242852 4.2066793 -3.1658041 6.468426 5.967089 -1.7932434 -3.7517815 3.1452718 -4.8066545 -7.2870793 -10.400545 10.068892 17.17065 17.45982 6.4342756 -10.807238 -2.763541 5.4691606 -5.1296425 -2.8675697 -1.1663679 -0.2078604 12.981314 -2.3131318 0.6470526 -10.761254 -7.64719 3.0539901 3.8423312 3.5577586 8.54926 -6.8313584 -10.181862 3.937659 -10.592333 -2.5457847 -13.155811 -0.871521 11.3793335 -1.2631689 -0.40909195 -8.160892 4.7567215 1.8327332 -16.832573 0.03916067 -5.545961 -5.9202914 10.673775 -4.4659977 7.7292304 2.1544266 -2.6090505 13.987368 4.9495955 -4.3613534 -9.322615 -10.600182 16.111975 -3.9908595 7.346747 9.776176 0.9748597 6.053208 6.865726 -0.765372 -7.9348416 4.0629063 4.762574 -0.30565482 -2.237587 -16.41499 1.1881684 8.528221 -9.481622 -3.059758 0.6112394 2.0883837 22.31976 -5.339991 -7.7732024 4.308429 -11.021406 -0.3968817 18.63995 -13.967994 -11.382007 -1.4841613 -2.995363 1.2583389 6.6981754 -0.75477886 0.8339287 -7.35088 -0.32288447 -1.8943571 -9.71715 1.9255613 13.048833 -4.466444 16.9956 3.9913547 -6.4558907 -10.618187 3.9475305 -0.50036997 12.211634 -1.4206597 5.380745 -0.3183923 13.94747 2.5293212 -11.653732 -1.3294601 10.385786 4.8394613 -9.059013 -4.5731673 6.28891 4.9926896 -11.019802 5.208021 -1.0458801 -0.8298909 15.881027 -0.22388357 4.5038595 -0.05259402 -12.439093 -4.5933943 8.079298 0.4231734 -2.5909958 -6.762772 -1.3532329 -24.960651 6.4092164 6.4556108 4.6837173 5.224252 0.7690389 -3.3934033 14.845502 8.16431 -8.692738 16.55625 2.798223 5.797756 8.852786 4.439289 -1.9124463 6.0039773 -4.468128 -8.756021 -1.7795324 -18.136475 -9.40444 -4.335722 -9.799023 -0.8760556 14.410565 -3.455819 6.491076 -5.619645 4.902305 18.846495 2.4401388 -0.32567883 -6.4875445 2.9553103 -5.5705013 0.70734 -0.42754504 -3.9491627 2.4117298 -12.7260065 -4.236407 2.8853583 -4.4588966 -3.6008813 12.5633335 -5.0578413 -4.3772283 7.1821203 -0.67923766 12.373473 8.667736 -0.6360589 -12.096473 1.2685801 3.94154 -8.060185 2.4064658 -8.299104 2.2008173 -8.068589 -6.0247827 6.442958 -13.140389 -3.856622 -4.3225293 6.280973 -0.8383961 11.290744 2.2446294 -5.200367 -0.40372208 20.985888 17.705498 -9.2087145 6.6687145 9.50825 7.6848655 -1.5794063 -15.099295 -16.691978 -6.9986567 12.569251 15.393417 -11.038532 14.530115 -2.2860134 10.063232 1.9073241 4.2144814 -3.1529503 13.18404 -4.1519985 3.0970097 -4.576396 2.5424094 4.294935 7.9069552 6.087113	7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid is a naphthalenesulfonic acid that is 7-hydroxynaphthalene-1,3-disulfonic acid substituted at position 8 by a [4-(phenyldiazenyl)phenyl]diazenyl group. The disodium salt is the biological stain 'woodstain scarlet'. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols and a naphthalenesulfonic acid. It is a conjugate acid of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate.
70804	1.8885152 4.1393294 -2.5944297 -0.92772436 -1.8950564 -2.8637712 -3.5714417 1.8036237 -1.7105732 1.5498496 2.8831663 -3.571961 0.16019101 4.828642 1.3771315 0.7592437 3.8454082 0.9332737 -2.0325613 3.5012574 -3.4981682 -0.6571405 -2.3072212 -3.2867281 0.30129093 0.8868701 -0.78066736 5.7737303 -0.9458428 -1.9280311 0.6482025 -0.6522783 2.2509074 3.2719982 1.8233308 1.4777601 1.565847 1.171906 0.07169507 0.6666092 -3.5127559 1.6412101 3.0827363 -2.6564155 0.4208669 -1.3832984 3.6498528 -2.5863519 -2.3985705 1.6872449 2.9035563 -0.24045236 0.35590306 1.3783127 -0.030744102 1.3405406 -1.7372044 -0.83965015 -1.0685877 0.09382346 0.32575238 -1.691902 -1.8766904 1.225128 -0.16307677 1.4677576 -0.17024046 1.32459 -0.07153422 0.15617873 1.2355814 1.971956 0.38009003 -1.6221395 0.6025709 -2.368131 -2.5096111 4.2731867 4.524379 3.9577205 -0.47133857 -2.85463 -0.71302354 2.333468 1.4834621 -2.7958488 -0.6939623 -2.1741843 6.8760414 -2.739323 0.4190195 -3.012358 -2.313432 1.5454584 -0.3291785 2.5130284 -0.92574954 -1.7561826 -4.239778 -0.108361885 -0.4850737 -5.178876 -4.0676427 -1.188665 2.4933667 0.33654195 -2.7008178 -2.7619185 -1.046358 2.1689343 -1.0559572 -0.96884227 0.34398052 -0.57039857 4.3991013 -2.6302526 1.8519148 0.8037522 2.087384 4.385346 0.44316074 0.55140704 -2.2376604 -1.1088213 4.745195 -3.161529 4.0879846 3.0504546 -0.4097855 2.9046385 2.739958 2.829221 -6.759596 1.6104658 4.7391543 2.3795428 0.30511284 -0.59740865 2.4795756 3.9558547 -1.740028 -0.53299516 0.39448586 2.9839299 1.7926668 -3.0632887 -3.234628 2.1995115 -1.8975599 2.43713 0.97033393 -2.746311 -4.778099 0.7048536 -0.43214214 -1.0859687 3.1077087 -0.32848334 0.9709208 -3.0854573 -1.3127129 -0.7629001 -3.2598932 -2.4932501 -0.015235841 -3.7468636 3.7872524 2.0336456 -1.2599273 -1.629576 -2.02922 -1.0259743 2.490059 -0.4933495 -0.40250003 -0.3703657 -0.6519432 1.7893608 -2.4359148 0.99996114 3.981662 -0.5787501 -3.8056028 0.3961076 2.6282148 -0.3446142 -1.936249 0.67972064 -2.0236862 1.3110231 4.1486807 -0.11875703 2.5439568 -0.97835827 -4.1470547 -0.48316747 2.9881544 -0.32405016 -0.3285175 -0.3703233 1.9163532 -3.0962043 1.7673283 2.6462586 1.2344226 2.191868 1.6289907 -0.8992945 1.4670302 3.3911874 -0.6786058 2.1409595 0.48178238 -0.0022272766 4.4403954 0.17702577 -0.94897306 -1.5741556 0.0067788363 -0.41453886 3.1078796 -2.6723142 -4.363923 -1.4904317 -2.6854806 -1.200408 1.3295519 -0.7370522 -0.39242202 -1.2027909 0.43909934 2.6901338 1.3735043 -1.0462139 -0.505958 1.717685 -0.5691012 0.97065777 -0.17627394 -1.4734747 -1.6647291 -4.389227 -3.9126987 1.3963388 -3.1545827 -2.1389701 3.7340243 1.6550983 -2.5567517 -0.29195622 2.2775126 3.6344745 3.3233092 0.074015826 -2.4562144 0.8606536 3.2367938 -2.6346617 0.96122515 -3.830083 -3.1456594 -0.11479568 -2.414043 1.3372282 -6.475658 -2.3568277 -0.25470543 -0.81409925 2.209487 2.2775574 0.6002046 -0.024524406 0.2997617 6.3176603 4.852202 -3.70698 -0.10612574 0.56416166 -2.8864987 -2.2259226 -5.6384773 -3.8317535 -2.347183 2.1879256 1.5942163 -4.452766 0.17156073 -1.342494 2.565099 0.7864923 1.0327002 -0.15055063 3.2133806 -0.41599593 -0.01606454 -4.1561174 1.3758423 -1.6700627 0.30515462 4.348295	5,6,7,8-tetrahydro-2-naphthoic acid is a monocarboxylic acid that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a carboxylic acid group. It is a member of tetralins and a monocarboxylic acid.
11256664	-1.7013371 6.3114195 -2.888084 -5.418234 1.0570068 -7.809073 -6.160503 5.665032 -3.3858674 1.814679 6.7828913 -7.555828 1.3971292 7.5091667 4.2811556 -3.7988422 4.0469394 -0.2612224 -11.900755 5.7983394 -5.8322644 -4.295551 -0.4833778 -8.986315 -0.03591059 -0.38355866 1.2668768 8.201597 -3.7346563 -5.4958076 -1.2224116 -0.8487113 4.6012864 5.820063 -0.51069677 6.4733105 2.516452 5.063206 1.3308945 2.093781 -3.698861 3.7289293 0.10490233 -5.7032247 -3.2510748 -2.7914875 7.8148994 -3.981297 0.5441549 4.654332 7.629353 1.1186736 3.9799817 6.015023 -0.47894284 -1.0482615 -3.0570178 -5.084236 -5.858163 -1.6755655 -0.9503572 -1.2089839 0.022642493 2.471402 -3.0387645 2.0872738 0.13501522 0.8923415 -1.5289747 4.4875617 2.2253957 2.4004335 -5.0225687 1.3485947 -4.17558 -1.898997 -5.753807 6.3524394 6.60199 8.541092 0.3948197 -6.475187 -0.1144037 1.3310292 -1.2285998 -2.1983793 -0.7209006 -0.9602926 8.129336 -2.2475605 -3.2338195 -6.680199 -0.2492043 2.7600656 1.9607599 1.0312328 1.3712156 -1.4745741 -6.7032633 0.7676084 -1.0427889 -4.629958 -7.876942 -3.2205632 3.1110363 0.25392717 0.23209406 -5.070892 1.1228881 1.3430779 -3.2351558 -4.1083856 -6.2379208 -2.3265364 6.724579 -5.3904543 4.185234 2.2803574 0.98941875 7.597111 3.3582802 -1.7540191 -6.40234 -1.9703034 9.212607 -7.4121046 7.820145 6.5638556 -1.4526708 1.8918029 7.033922 1.8136498 -9.349789 2.517212 9.422704 3.8982003 -3.2862415 -5.8281856 5.314503 6.513654 -3.274169 -2.557193 -1.8700105 6.7086053 11.330513 -9.189354 -2.1414714 2.3914587 -7.850712 1.9957956 10.706372 -4.736052 -14.636884 2.3689928 -1.7928388 0.5234901 6.901577 1.7415549 2.5070934 -9.275201 -4.620339 -0.8531772 -5.0991397 -3.9518394 6.49321 -6.2423534 12.816436 5.512228 -4.51916 -4.2424126 -1.5902812 -2.081797 8.573763 -1.1551974 3.2887883 -3.9774997 5.654502 1.5045102 -6.3967137 -1.0689222 8.536932 -1.8381219 -6.4009237 -0.5355264 5.416181 0.19476436 -7.8290935 3.360299 -1.6722431 1.4072256 9.659455 -1.9048482 -0.23649862 -2.7728708 -6.723015 -2.613539 3.8465588 -0.637318 -0.67757416 -2.4267335 -0.6162731 -9.633228 2.051508 4.4693484 -1.8274504 1.0235622 1.2234263 -0.3091086 8.583788 3.94293 -1.7802163 8.075795 2.016989 2.1699533 7.2332973 2.2243838 -4.9270062 3.1578054 0.14083268 -2.7428288 2.3321364 -8.132172 -8.686128 -1.6043795 -8.882262 0.3593091 8.0705805 -1.8003707 -0.43093914 -3.5654814 1.5290352 9.38298 -0.40506294 -4.0895443 -3.056348 1.2400856 -0.95550203 -0.15021205 1.5753343 -0.21692055 2.2285895 -4.9673705 -4.012774 0.26164362 0.12488424 -4.065653 4.032504 0.1814896 -5.3498645 2.568591 3.539002 5.7066064 4.8249073 -0.31567934 -6.4801507 -0.3027305 5.2127743 -5.9416323 2.5094008 -7.3369913 -0.42457294 -5.938817 -6.4443655 4.0185914 -7.230193 0.25013164 -2.5445054 2.6415088 1.3072125 3.8184397 2.6683505 -1.1427633 3.9018724 10.404972 12.078296 -5.8226266 3.057375 4.7946005 -0.15821615 -0.99341756 -8.578077 -8.011971 -4.571239 6.612154 5.1876636 -3.9035137 5.682566 -1.1585902 5.257259 -2.509311 4.6724143 -0.05497162 8.678947 -3.2152295 1.3613957 -7.2310762 1.8276876 1.3250438 1.79001 4.9305224	Roxadustat is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylic acid. It is an inhibitor of hypoxia inducible factor prolyl hydroxylase (HIF-PH). It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a member of isoquinolines, an aromatic ether and a N-acylglycine.
124079391	6.051659 10.026838 -1.8091016 -2.2195227 -2.708385 -5.8134384 -12.400371 0.10290438 -0.94302183 6.8140893 6.3484674 -4.988188 0.6065648 11.791292 2.1559541 1.9870862 7.7057896 2.7493773 -3.1246846 5.8003526 -2.9292686 -0.7961591 -8.45848 -6.03088 -4.435128 0.16343205 0.12761556 12.923356 -3.0005178 -4.0108967 -0.65455693 -2.8886116 -0.13443333 4.165009 5.141284 -0.3313635 1.2727573 3.5247343 -3.7952285 -2.419624 -4.629329 1.4955571 11.417336 0.70511824 -0.7932204 -5.0269175 5.3862295 -4.891062 -2.4991026 -2.474541 7.709411 -6.2054987 4.932732 -0.103724934 -2.2522528 0.80888164 -3.313226 1.2710137 -3.2707887 -1.1055764 3.4169173 -2.635258 -6.926878 9.970554 0.6499255 -1.4266179 -2.2666695 0.56643426 -0.760829 -0.13082281 -1.538673 2.1284547 0.12615538 -1.0252995 2.3950996 -4.707559 -4.615431 10.72661 8.378699 5.545428 2.796925 -2.916815 2.584102 5.610244 -2.1527207 -4.189054 4.0261917 -3.38975 13.918244 -5.9897003 0.9951235 -2.2578173 -1.1776241 1.074452 -5.5623155 4.008196 -1.3964832 -0.6652442 -6.6779833 -0.51820886 0.05040995 -6.5221734 -9.066203 0.72423106 3.9610722 4.726257 -2.104373 -7.5145235 -2.139694 6.431932 -2.49729 -0.09189518 0.5346652 -3.4822857 8.423524 -4.0312 -2.3700662 -0.12835848 5.0831833 5.662392 2.4874706 -0.06215747 -5.492939 -0.938452 9.907062 -11.040341 8.88492 4.3262534 0.12196171 6.589012 1.9023279 -1.1913123 -9.679549 2.5571434 9.745523 4.537686 4.7875967 0.03181674 3.1627655 6.404038 -3.488677 1.9649893 4.1765847 2.4268432 6.366694 -3.7119892 -4.584362 7.7384706 -4.388397 2.29862 3.701873 -3.939019 -9.322061 -1.1661519 2.2551398 -1.8520911 2.3536453 3.7701435 3.8647504 -3.564179 -5.2838244 1.1793051 -9.062864 -2.7421741 -4.6219826 -2.7447822 11.851625 2.980518 -6.192289 -3.4089136 -0.35587332 -1.1372428 6.7180076 -0.2990025 0.9650422 -0.9722676 1.0121057 5.342669 -2.467037 8.351298 0.5099959 4.51979 -7.4131026 -5.3263125 3.7100406 -2.8872378 -4.95245 3.2539263 -1.8772074 1.4835812 9.507152 2.1424341 2.1864865 -2.6876557 -3.672319 2.0525837 5.5256042 -2.1744943 1.8752578 4.4235296 5.9838977 -6.5989013 3.7311454 6.005573 6.8754144 3.1118774 3.1543343 -6.399339 4.374855 5.8871727 0.90082914 2.6536458 -1.0291234 -1.0698255 1.7970958 0.92264795 0.26896054 -2.9944565 -1.1446546 -2.2147841 7.2654552 -9.856822 -3.3012688 -2.992801 -5.778347 -7.70667 3.386074 -4.830751 2.1365635 -0.7878044 5.1182876 4.78147 8.27449 -1.9107237 1.4918358 2.6731005 -0.68013924 1.6889325 -2.0147915 -4.097619 -3.1053324 -9.848459 -7.494728 0.8401689 -4.2460914 -1.977534 3.2259963 4.682211 -3.0153017 -1.6069974 4.3714843 8.673574 2.645825 -3.204032 -0.5886637 2.414289 5.656339 -6.3015995 -1.6925124 -5.357858 -3.051693 -1.7735907 -5.93052 -0.24552363 -8.269347 -4.1230984 -1.0210434 -0.5986676 2.8397145 2.6845095 0.41808316 -1.68067 -0.07898739 10.788638 9.317598 -2.8819857 1.3925017 2.001148 -5.1373415 -5.721511 -11.363813 -4.6958623 -7.341825 2.5126367 1.9577035 -5.825953 -3.563968 -1.1741053 4.705849 1.2949663 0.75868607 1.9527508 12.054356 1.2044846 4.641792 -8.204167 3.6698356 -1.690393 1.4937434 6.0801563	Isostrychnine N-oxide is a monoterpenoid indole alkaloid with formula C21H22N2O3, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol and a tertiary amine oxide.
129320481	-2.411184 2.5277526 -1.8935425 -2.1467767 1.827651 -8.09445 -4.333309 2.3308012 -1.2066253 1.9643496 5.1791863 -6.5133467 1.0478259 9.630444 6.473952 1.3139572 4.161585 0.7812983 -9.993524 4.7950253 -2.7972767 -5.77617 -1.1521429 -6.5266123 1.1736794 0.9155545 -0.71981007 7.8633075 -0.7808355 -1.568251 1.3349648 -2.5096974 4.6763477 4.604824 1.2118803 1.9808215 0.71200216 2.258923 -1.0393192 -2.5119617 -4.901039 1.8617859 2.635071 -3.6637285 1.6147807 -3.956411 7.092723 -2.7324858 0.117735095 7.497888 5.1578684 -1.0567664 3.6739848 2.132235 -0.60504234 2.6849189 -7.063051 -1.3659528 -2.6760464 0.028686862 -2.628054 -2.1726341 -2.9186125 1.9474511 -0.6125812 -2.3579504 1.0067422 2.3067882 -2.115343 1.6561162 1.9771974 1.5921204 0.24364847 1.6791732 -0.9337703 -4.875809 -7.759497 8.971464 6.8937445 4.1557965 1.7421262 -3.3924334 0.22277313 -0.23730269 -0.13256407 -2.851723 1.7225062 -3.8455367 9.256439 -3.1151133 -0.35653138 -6.050049 -1.5839132 0.24480881 -0.5878991 0.2910387 1.1045915 1.4028245 -6.2933674 -1.2245942 1.3853356 -6.481991 -8.393421 -2.3521602 7.6279297 1.7706358 -1.9931552 -3.8475213 2.015101 0.2569745 -4.058812 -2.617065 -0.5047334 -1.7989409 8.629901 -6.2377243 1.7281771 -0.86703557 3.1044524 6.441538 2.7394938 0.9297263 -5.125891 -2.2287388 8.54559 -7.754734 4.650413 7.0455723 -3.6238284 1.5169502 0.83623046 1.9838475 -7.646941 -0.6922501 9.414107 6.868494 -0.1389872 -3.501529 4.1682982 6.0820494 -2.5648532 -0.23654944 0.1619401 3.8379803 8.563104 -5.9293194 -1.7467779 0.24557132 -7.349735 1.8456204 7.251815 -3.1132226 -11.545142 2.0323555 -2.2295043 2.6248236 6.9481893 -0.10734853 0.29643172 -7.378139 -3.8069518 -0.3960793 -1.886441 -2.5911198 4.312251 -1.6276752 11.335441 3.5364017 -3.030067 -6.022105 -0.9595833 1.499946 6.5260916 -1.9427869 0.8330507 -2.7174346 3.0722237 1.9999131 -4.2977314 4.167575 2.9930813 -1.1110319 -9.34853 -2.459329 3.6033993 -1.8413063 -3.5338845 -0.18613318 -1.070522 2.1308825 5.7152195 -1.7233772 0.4783123 1.0149615 -6.048577 0.16947609 4.4452744 -2.300268 -0.3422374 -0.614717 2.833607 -7.698389 2.6611392 3.3806984 0.5244142 -1.1585364 -1.4335493 -1.6863234 4.3010406 2.6259968 0.054452285 4.7018585 0.1645627 -2.4435048 3.2530077 2.5146606 -1.3217064 1.6593524 -1.0933524 -4.1880445 3.2773833 -8.509585 -5.7679815 -1.4131857 -4.8580647 -2.62659 3.5431664 -1.4410479 0.4105971 -3.8739214 3.8580074 6.7743497 3.6490617 -0.555112 -3.5426092 0.7963728 -2.2401867 2.1494732 -1.1488069 -3.2290883 -0.8332016 -5.3527308 -4.823602 1.2727562 1.4433966 -2.3347075 2.8739712 -0.5293383 -2.774033 0.4137143 2.2844715 7.598056 0.49641573 2.9976375 -2.9505193 -0.07539296 3.3489676 -6.2103186 -1.4221997 -3.8218908 -1.9461199 -4.3390865 -4.7479258 2.5579333 -8.306447 -2.234564 -0.5565397 1.2610741 1.1245911 4.8071613 2.079112 -3.0052307 -0.63244885 9.403607 9.216007 -2.9933276 3.5991745 4.8264837 0.8714105 0.048215583 -7.8396616 -6.8840823 -3.1638384 6.3809423 5.2825756 -5.8158526 1.185203 -1.9817089 7.4367805 2.1904032 -0.00051520765 0.24716856 7.32599 -0.7998445 1.8753378 -5.2853312 3.522941 -4.5479455 2.3155756 3.6805708	(3R,4R)-7,2',4'-trihydroxyisoflavanol is a member of the class of hydroxyisoflavans that is isoflavan-4-ol which is substituted at positions 7, 2' and 4' by hydroxy groups (the 3R,4R stereoisomer). It is a member of hydroxyisoflavans and a member of resorcinols.
181976	-0.627756 2.6073866 -1.0199234 -1.7322879 -0.6052977 -4.403958 0.32849964 1.5140439 -1.1743946 0.8516264 -0.016078353 -3.4614692 -0.9324117 -0.64570796 -0.23182422 -0.94382566 0.8436462 -0.38242137 -4.6625056 2.800662 -2.324735 -3.5247192 0.29127127 -3.6195679 -1.0353158 -0.09426293 1.3447077 2.645628 -1.5552045 -3.1174073 -0.559132 -1.6883309 -0.3409387 3.3337803 1.395643 3.0927415 -0.6747761 3.7496634 -0.14702128 3.356214 -2.577115 1.5688761 -0.36059695 -0.0058266073 -3.9452538 0.43600857 0.010630101 1.0699615 -0.43160778 3.293808 1.9564162 2.0162241 1.2811613 2.0464315 1.1037989 -0.13415626 1.0689093 0.87753177 0.24236327 -1.9895921 1.2721972 -3.6443949 2.7600746 2.966779 -1.7785457 0.49562663 2.2370703 0.41013366 0.81927025 0.3542149 1.6804568 2.2091072 -2.3925333 1.0617974 -1.1980811 -0.93612945 -1.6944296 1.1293702 0.92504644 1.9954339 -2.591369 -2.5416899 -0.58738476 2.2621207 1.8436408 -3.0192919 -0.5181638 1.9415393 2.566397 -0.20973967 -0.7671854 0.6772002 -0.033329412 1.8651993 0.07509156 1.0938338 -0.27684867 -1.2828379 -1.0086868 -0.7833759 1.4365453 -0.49286845 -2.5904481 -3.031351 -0.8776452 -0.28761914 -2.8548467 1.2075213 -0.77954674 1.8128508 -1.6683874 -0.70198447 -2.9637322 -0.5911168 0.17139974 -1.0761946 0.61533755 2.8476233 0.36719677 2.0261168 0.8823332 0.67282593 -2.406634 -1.4595332 0.030385137 -1.3180311 3.1474304 3.8478777 -2.3108575 0.37244457 2.5842009 0.3257285 -2.692342 1.3917427 2.568396 -1.2152557 -0.78592414 0.5713139 6.737974 0.23622799 -1.9996904 -0.8125923 -0.9795351 2.5225222 4.425147 -4.834948 -1.2272807 2.2281594 -1.3482511 1.2181427 0.9041018 -0.98614794 -4.025594 0.8605067 0.014627174 1.2646368 4.196942 3.075601 4.013181 -0.7218925 -4.5978003 0.5145952 -0.5984171 -1.9899597 0.4526084 -2.497935 5.646271 1.3162055 -1.8032482 1.2141372 0.32411048 2.4299552 2.6612384 0.6826502 -0.6268211 0.7953957 4.9830074 3.1195776 -2.1612394 -3.2646873 1.3262755 -1.8962998 -3.663349 1.0186697 2.511 1.3939288 -2.955115 0.6114572 2.1484163 2.3215 3.9941897 3.617218 0.7494027 -0.41873857 -0.78931046 1.1958096 2.9808195 1.3865037 1.2755939 -1.131389 -2.9427016 -0.13759506 0.730891 2.5968714 -0.1798726 -1.0393821 1.3257515 0.08186984 2.1700354 2.0448785 1.559464 0.9567014 0.56355584 -1.152152 1.9713566 -0.8753096 -3.0129957 -1.9364798 2.8199131 -1.0013676 -0.96342355 2.9581227 -1.4084566 3.397604 -4.6783576 0.2537539 -1.5464902 3.5189576 -2.1677809 1.5380253 1.0649577 1.4003477 -1.7573137 -1.464715 1.1061342 0.17881018 2.6837902 0.21579532 -2.8985212 -1.3436356 0.425686 0.38516918 -0.20618123 -0.23396832 2.7953925 -1.6903787 -0.82565737 -0.21379136 -2.6289098 -0.4506727 4.009153 1.2502282 -1.8835509 1.1995717 -1.0666752 -0.7687694 3.6711988 -1.6041373 -0.5427234 -0.2518332 0.87678695 -3.5576115 0.4981313 -1.014929 -0.22630218 1.2306316 1.6040897 -1.448033 1.9451683 -1.9296685 -0.5793215 0.60813564 1.2765083 2.0764337 2.4714622 1.71062 -1.9856163 -2.0679255 -1.1115282 -1.2067461 -2.8422506 0.9868465 1.9493676 -0.14911066 2.128642 -0.82042944 0.63929653 0.141781 1.9408092 -1.1142684 3.6294625 -1.5835954 2.9147444 -2.7308164 -0.9203331 -4.7406683 -0.16046289 -0.37512308 3.2160587 2.5139165	3-hydroxyglutaric acid is a 3 hydroxy carboxylic acid that is glutaric acid which is substituted by a hydroxy group at position 3. It is a diagnostic marker for glutaric aciduria type I. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a 3-hydroxy carboxylic acid and an alpha,omega-dicarboxylic acid. It derives from a glutaric acid.
70678984	3.170942 7.2523074 2.8479009 -0.018395782 -0.16659907 -10.203272 1.4955595 3.817181 5.3989334 3.4083428 3.7224984 -3.6497684 -3.878724 4.333912 1.8080589 -3.645883 1.3842272 -2.0448163 -11.451381 6.3928204 -6.816881 -8.087327 -7.802518 -2.359513 -7.7730517 1.5914118 -0.45885143 3.6718407 -1.1344022 -4.3833127 -1.4154704 -0.7573004 1.2875065 4.663313 9.599918 0.70372546 0.22587454 5.294493 -0.19797568 -0.41958392 -7.010422 2.5048044 -1.7566814 -2.1079266 -3.6579623 2.5926611 3.0266376 -0.1708497 -2.0979898 4.0174303 8.439796 -3.0407126 5.16202 1.788855 8.775452 -1.4487234 -1.1243564 0.39548936 -5.441681 -2.1829097 3.0993009 -3.8657522 1.2104397 4.4376354 -0.9167488 1.3538768 2.4129586 1.3075051 2.0888245 -4.022961 0.36255136 3.4220378 -7.1230545 2.3195214 0.23297304 -0.9424332 -9.305466 4.310139 -0.385775 1.2639966 -2.9625597 -5.0519786 -2.5949364 -0.9977049 -0.023543134 -0.85455394 7.1969523 3.0714226 4.4481487 -1.1301003 -1.4837315 -0.06214191 1.1530887 -0.4797654 -3.7838032 0.15786967 8.91121 -0.5527005 2.9767747 -1.1829691 5.95355 2.2006915 -6.277959 -0.9814405 -0.13606955 -0.6677509 1.1071005 -1.6812446 3.3410292 4.7325635 -6.032194 0.16275579 0.43946892 0.27462414 8.179256 -0.55747056 -1.8814118 -2.1166592 6.100061 2.2700682 7.1714363 0.084292576 -11.041282 -0.4711516 2.5140927 -9.597738 8.9517145 6.065818 -2.7729745 5.5656676 2.2130167 1.2699262 -6.382312 6.711456 10.043022 2.0940878 7.41029 -1.2232511 7.64973 5.7307825 -0.8819141 0.21899134 -0.31532016 3.041649 11.129078 -5.024469 -1.6030021 10.442051 -5.52361 1.5335906 5.91072 2.3311632 -7.785751 -1.978388 0.17791277 4.4246674 7.8537936 6.9767957 7.7286386 -2.001252 -6.391516 2.62212 -6.6486716 -0.99926794 2.766938 -4.621201 12.237687 3.2325335 -8.060179 0.26628366 5.4300756 7.098034 4.2554955 -2.099204 -1.5474406 -1.2590013 8.219456 4.923948 4.6495643 -0.65788126 -4.2681108 2.3330607 -4.62894 -1.8098785 0.4825892 -1.6318341 1.8833368 -2.8312721 1.8138766 -0.6803234 3.0378487 6.2777705 1.915488 1.6702129 -2.2705204 2.3642676 2.201241 -0.5944925 -3.1423273 0.16684324 -4.647608 -2.4903817 5.10217 7.993252 4.1214094 2.1080794 -0.78691876 1.1019163 3.247675 6.956135 0.5105726 -1.5586221 -4.062961 -0.524243 -3.364367 2.0367317 -0.55100554 2.725368 6.0734525 -0.56072164 -3.0842085 -3.2959607 -1.0699229 4.076746 -2.4909914 -6.416872 -3.1862106 -0.8406382 0.9171003 0.06639384 -0.34855694 4.313948 0.67435044 0.81603914 -0.15318666 -0.56563103 7.0730224 -2.7215216 -3.6130016 -2.5137749 0.6079902 -1.0103915 -0.67297053 -2.4862928 6.221181 0.21922822 0.090430215 -1.483506 0.4971826 -1.698801 1.7587622 0.654906 -0.09090623 1.3999181 2.635361 5.3025107 -1.0431108 -7.6180124 -2.3476796 0.85222924 -2.0371811 -0.7580842 1.5608076 -1.0812324 3.3977199 -2.6395097 2.1711748 0.33011484 3.510504 -1.4387947 0.31986 3.0207567 4.2495832 -3.6678445 8.514544 5.8126297 1.2082798 -7.2342873 2.0530639 3.2427 3.971137 -4.8570304 -3.9588099 -0.5030364 4.586784 -5.6474385 -0.7986158 -3.7796776 3.035419 0.37555403 3.9369497 -1.5161766 5.787821 -2.661681 2.6309757 -4.3358507 -4.059653 1.665651 3.624728 3.5112941	Alpha-D-ribose 1-methylphosphonate 5-phosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-phosphate.
12313148	-1.608483 3.307663 -3.9112024 -3.1333284 -0.88938886 -5.099958 -3.249311 2.5119216 0.71714276 0.109500945 6.4765215 -7.632041 1.7791425 10.335552 5.0899324 -0.37989622 5.204772 2.302338 -9.987348 2.7582705 -1.8111604 -5.9786325 2.2336092 -4.3681755 2.6684332 -1.3987836 -0.23680526 8.13885 -2.9278352 -3.5449147 -0.9506159 0.020615026 3.1845574 4.244041 0.56607074 4.646491 -0.18092585 1.2208925 1.0001023 -2.1899726 0.10221103 0.54452854 0.056207597 -8.230426 1.362985 -2.1072388 7.8318677 -3.9327378 2.2600284 5.772587 5.422286 -0.23378012 2.446798 4.79982 -2.5394483 2.2919261 -6.255313 -4.5945916 -2.1544085 -1.1522169 -3.285158 -0.8594723 -2.5925937 0.53306377 -2.777144 -0.816905 1.5950482 4.488466 -3.5573983 6.5914745 4.410485 -1.0839256 -0.24311712 -0.94420314 -2.1457434 -5.107202 -6.2723136 8.926696 9.920256 9.464655 0.92478967 -3.9958797 0.28741556 0.5640477 -0.40091962 -0.41978624 -0.30240467 -3.9371252 8.340934 -4.0193887 -1.8223139 -4.822556 -1.4910376 0.5279282 1.3751824 3.0953238 2.504324 1.1579708 -5.071385 0.9076439 -1.0181519 -7.8922124 -7.9813747 -1.4223 6.3042183 -0.13001417 -1.3100214 -3.2738202 1.1893247 -1.9494334 -4.138692 -3.0032058 -1.9441539 -1.0944262 6.2807703 -2.7668395 1.7580594 -2.5741444 1.9113551 6.6329923 4.16209 -0.29741985 -5.7538047 -2.5346158 7.6149073 -4.750905 5.5803967 3.3608246 -3.006506 2.213808 3.3735902 0.89741397 -7.9758325 -1.74729 9.563812 5.5018287 -1.0874484 -2.8001144 3.674458 8.958048 -4.3443627 -2.0834851 -4.107453 3.4745443 7.8702545 -5.5656047 -3.5220575 0.05171801 -6.6424937 1.054681 8.512052 -3.6736274 -15.301013 3.461593 -1.9646883 0.97471267 5.898688 1.3001949 -3.1834707 -7.1281652 -1.0295794 1.5566672 -2.9308963 -1.8724166 6.6641474 -4.0420847 9.641468 4.208601 -1.7479751 -5.2767854 -1.172159 0.39502478 5.2246013 -2.5113883 0.3335404 -1.9476115 3.6249368 0.56929755 -2.1838107 4.8013544 4.382748 -1.9179919 -7.4001513 -4.043296 1.9433746 -2.7204275 -6.597917 5.5090723 -0.8896271 0.70168716 3.0208704 1.171118 1.2297785 -0.34751275 -7.4960003 -2.046921 3.4169757 -3.450548 -1.3172368 -1.0390327 1.4624764 -9.128158 2.1236567 2.8795433 -0.81901246 1.4088894 -0.8247687 -3.8226466 5.431342 0.96493816 -0.10700357 9.042132 0.6656104 1.4470595 3.2070572 -0.21179083 -0.3689726 4.612365 -0.09188127 -3.1537592 1.6182473 -7.495661 -4.0412874 -0.56283486 -5.8317986 -1.913156 6.877324 -3.9311013 2.4330628 -6.45925 4.9972 8.965277 3.2570062 -3.1742415 -3.1051257 -0.059934773 -2.4095209 0.1292456 2.3418987 -3.563212 -0.8869412 -6.8397837 -6.215815 0.19189963 1.1062179 -3.800248 3.7556746 -0.48433915 -1.7162603 0.3483299 2.0651743 6.1016707 3.219438 -0.23766656 -2.4624646 -1.2449398 2.6033254 -4.713927 1.8272748 -5.420804 0.76962745 -6.5009966 -6.197083 3.6763692 -5.5911593 1.063052 2.112682 1.415921 0.32883874 3.991385 3.292772 -1.5116503 0.02270151 10.285876 7.9817257 -2.181261 4.856436 4.5830526 2.459685 -2.0206597 -9.9275675 -6.987488 -4.9204803 6.4031925 6.408863 -6.1484985 2.2469168 -0.011922061 7.388254 1.7867997 -0.5923385 0.99521184 6.493309 -1.7510381 1.4940608 -5.51025 4.4777746 -0.84019375 2.025818 5.279628	Nataloe-emodin is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 2, and 8 and by a methyl group at position 6. It is isolated from the leaves of Picramnia sellowii and Picramnia latifolia plants. It has a role as an antineoplastic agent, an antibacterial agent and a plant metabolite. It is a conjugate acid of a nataloe-emodin(1-).
70678725	-1.2696971 5.57327 -5.107262 -5.3590603 -6.4336057 -4.326273 -1.5348217 4.4811196 -0.41099578 5.0160947 6.152322 -7.3153753 2.4347763 8.769772 6.208778 -4.300277 8.219646 -2.3949125 -20.257061 7.7745705 -9.074585 -8.906175 -6.4460216 -9.109069 -8.309459 2.3379471 -1.2271724 12.139164 -0.26389495 -7.6840324 -0.06840044 -3.7126093 5.5753984 12.415621 9.474677 3.8434849 -1.1006055 8.039917 3.0878472 0.3185179 -6.7697034 -2.471871 0.95716435 -7.2941017 -4.8604856 -4.5294447 6.92523 -4.8378596 -4.7476993 6.8440614 11.192949 -3.4158034 6.9603024 10.507426 5.2038813 4.7069273 -2.894118 -0.5032245 -3.6523986 -3.8797214 0.8189531 -2.5040622 -2.2517054 7.671508 -3.2546616 0.1327698 4.8939595 2.2052855 -1.4560535 2.9580383 -0.038490668 3.9980454 -8.847502 1.3007662 -1.4286875 -0.8967551 -5.660914 9.677236 11.191777 9.136145 -6.04909 -6.7153554 -1.5639272 8.443581 3.7362309 -6.05487 1.0112331 -3.423558 14.565913 -6.126306 0.07968949 -2.6792476 -1.4168699 -0.521693 -3.0432732 3.8640466 5.233613 -3.6554077 -1.5851806 1.9035926 6.5418386 -5.2244444 -11.529681 -4.1650195 6.870561 2.8682652 2.018686 -3.7373571 -2.308835 10.081709 -8.044724 1.8428481 -3.5232625 -1.6397845 8.002984 -1.691753 -0.6271252 -1.1397866 8.16872 10.411747 3.2356215 -2.4011402 -10.556425 -1.9388126 6.927766 -14.055126 11.442073 6.5082917 -3.7774463 10.009371 8.514566 -5.4256945 -15.668676 6.3098717 16.484154 3.9943628 5.0421457 -3.567678 14.375489 10.674955 -4.3401933 -0.78052855 -1.7365164 7.7836776 10.849438 -9.028046 -9.980614 11.366321 -9.9537735 -0.8003904 5.4087667 -3.037512 -14.363839 4.3987827 -2.6405072 -1.0041766 11.674168 5.0134454 1.1920505 -7.162768 -5.658051 -1.0689723 -8.16091 -0.2202346 3.3535666 -8.615339 15.878271 8.187025 -8.303332 -1.5368023 -0.8358102 3.4743578 7.6430025 -4.7346077 4.1656966 -4.608285 5.2360754 3.9472852 -5.063589 1.6279633 2.3350065 -0.9161304 -5.911331 -0.83697975 5.5490627 1.0432085 -9.791315 6.4899635 1.2801683 2.4771953 9.309364 4.9088154 1.6245458 -1.9572424 -2.8291962 0.49423486 8.438252 -2.477397 4.6421165 1.0234487 1.4110794 -8.305143 7.930727 9.999029 1.2778624 -1.2875574 0.6557077 -3.2322438 3.3463767 7.7107677 -3.6142106 8.889125 3.577376 -2.7254255 11.454316 2.767002 -5.856879 4.797134 2.7365584 6.0627694 8.028679 -10.806003 -4.1488876 4.8595157 -10.893313 -3.7079952 3.8450553 -5.5715194 3.2425613 -2.7949722 3.8125656 7.5304704 2.406243 -2.1130054 1.6516505 1.9373626 1.5261196 3.0227664 -0.15170243 -1.5491006 2.8438087 -10.30739 -8.6531315 3.0152273 -0.9326872 -3.5909612 7.5860777 -0.326154 -7.870215 -2.2153614 8.250652 3.3313735 8.395478 5.3316355 -2.9391868 5.176948 6.488502 -10.823243 2.8206813 -6.21412 -4.97189 -4.9764953 -5.5078673 0.7144115 -6.9723516 -3.2435527 1.967664 2.161312 7.7855177 -0.49262348 0.45768517 -2.6747828 3.4832895 16.158922 14.328645 -6.2361274 1.7265424 6.1903143 -1.3913743 -5.295918 -12.713761 -8.728188 -10.082782 5.8548846 10.037598 -8.495783 -5.255869 -1.0161152 7.909752 -0.65934193 6.7395797 -3.8724046 15.179843 -3.4912534 3.7811215 -12.530668 8.1924925 1.2987347 5.1242514 5.7091546	(+)-aplysinillin is an alklaoid obtained from the marine sponge Aplysinella. It has a role as an antineoplastic agent and a marine metabolite. It is a spiro compound, an alpha-bromoketone, an alkaloid, a secondary alcohol, an ether, a methylium and a monocarboxylic acid amide. It derives from a N-substituted putrescine.
169485	-0.68344134 0.7944981 -0.8091907 -3.2782488 -1.546141 -3.1014304 -0.6278585 1.6956567 -1.6906688 2.114347 2.9267454 -2.4493587 1.573789 -1.3809038 0.8666214 -2.5233788 0.88791937 -1.4215298 -4.0963874 0.81131047 -0.8638916 -3.238599 -1.6026152 -4.8014665 -1.2929543 -0.03611219 3.2182262 4.085901 -1.5942508 -3.6494617 -0.7434427 -1.1486903 0.8258234 2.6678529 1.9492325 3.2528758 0.29640558 3.3715706 1.7317556 2.8130677 -0.6892468 1.0853875 -0.67298245 -1.759709 -2.807457 0.5808053 0.052921027 0.022843063 -0.34867612 2.8208377 3.1149101 -0.11240837 1.1888139 3.48861 1.9333919 -0.09168779 0.9304267 0.18040676 -0.34912753 -2.715651 1.0832325 -0.7952849 2.2015815 2.9223683 -2.9690535 1.8655944 2.0245516 0.009863988 1.2623093 -0.032884955 2.5611923 2.4950182 -4.453336 0.9549398 -1.5381802 -1.1289158 -3.7014718 0.69779706 1.3009639 0.75305915 -3.2071218 -2.71846 -2.111577 3.0295916 2.5194602 -2.4938123 -1.9566555 -0.100574076 1.8137372 -0.18361428 -0.9886554 0.35227114 1.3472661 3.0696478 -0.20044923 -0.16393849 1.7464993 -1.8598411 -0.44927958 -0.9903435 2.123247 -0.89762825 -2.63698 -1.906304 -1.077965 0.46237996 -2.0832505 -1.0697104 0.3340089 2.1581962 -1.9468921 -0.37228617 -3.6082206 -1.4234581 0.090976596 -2.1136053 0.33209464 3.356647 0.029303819 3.6549423 1.2844229 0.12281488 1.3426573 -0.38176188 0.7032859 -3.7191432 3.8786607 3.1105793 -1.5541558 2.2511177 2.325504 0.4581701 -3.9900465 2.9696124 2.839446 -0.46358687 -0.8750928 0.44077152 7.796387 2.7126513 -1.0921128 -1.1904793 -0.32908088 3.5394218 3.3580968 -7.0817747 -1.8084127 2.1095095 -2.5877233 0.259828 -0.5695365 -0.5986319 -3.3470342 1.9705993 1.4243302 -0.79513085 3.1860936 2.731749 4.3265586 -2.2696793 -5.916586 0.76291883 -0.7537419 -3.041956 0.81177926 -1.9774964 3.444432 3.5513916 -4.219605 0.32103908 0.1739904 3.3134036 1.4204922 1.763727 -0.70394856 -0.9376362 4.798766 4.4514203 -3.0341358 -2.9039338 1.9695351 -1.3029054 -3.990929 1.5627226 2.046153 1.4766064 -3.1961372 0.041833118 -0.03646163 0.8397826 3.0577264 3.0049725 2.0369966 -1.1270767 -0.11047173 0.78525954 4.1741066 0.8669642 1.454318 0.2703794 -1.8481774 0.06976282 0.51477706 3.2214177 -1.6104089 -1.3161639 2.146526 0.19522935 1.7180988 1.4615313 -0.7847751 1.2858478 0.7966115 -2.4546785 3.4089594 0.23081923 -1.814998 -1.6588161 1.5194952 0.8120229 0.14126362 3.986214 -3.2591078 2.1206875 -2.7414496 2.203479 -0.13862824 3.0272076 -2.2432885 1.4946183 -0.26046786 1.2888787 -3.4107292 -2.535891 0.85895675 0.6883991 0.3708613 -1.1673865 -2.8076162 -1.5240482 1.2655531 1.8308736 -0.4162644 -0.07990888 0.12124643 -1.1331549 0.03165245 -0.043239277 -2.6819744 0.8005457 3.2783978 0.6365747 -0.56757915 0.9937154 -1.1580609 -1.1780677 2.685614 -1.0097169 0.1614832 -1.5086119 0.13056193 -4.4211726 -1.1982214 -0.30359602 -1.4349065 2.2055728 1.557537 1.8593161 2.2231054 -1.6931496 -1.6581656 -0.4945825 2.6940968 3.4653165 1.0782974 -0.42318264 -1.6386651 1.008993 -0.09467089 0.12790716 -4.859195 2.7387104 0.33512685 -0.48627365 1.725951 -0.74498874 0.280361 0.6857812 2.7088656 0.076718345 5.0687256 -1.1069467 2.5991278 -0.33949348 -1.0744945 -4.3439817 0.7310211 0.37229332 2.881954 1.9390484	3-methylcrotonyl glycine is an N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl. It has a role as a metabolite. It derives from a 3-methylbut-2-enoic acid and a glycine.
53957771	7.1258984 5.3120074 -2.856099 -1.4845777 -3.3377044 -3.0678332 -7.664273 -0.029444892 1.4758208 8.40328 7.8250327 -7.041571 -2.4135222 12.144898 1.7002853 1.4707637 11.9911375 -0.8315842 -7.191911 6.250734 -5.744775 -8.14125 -11.700111 0.5721033 -9.554245 1.4661995 -0.5875422 16.414417 0.9069767 -5.222054 3.1051736 2.4965568 -1.182396 5.2259016 10.960024 -1.0386983 -0.3510422 3.9106061 -4.432518 -0.8613243 -7.1036634 2.3933167 14.053198 0.42177415 0.48197174 -3.1219337 4.6096435 -4.236768 -3.997328 3.7000985 7.0734453 -4.9790397 4.26588 -1.362328 0.515112 7.737342 0.7032912 6.355098 -2.0566902 0.44539288 7.6405063 -7.941192 -4.6489472 10.245192 -2.3908694 -1.8415512 2.575694 4.641305 3.5667427 -3.066765 -6.1786485 0.23478568 -2.6149137 -0.75205445 5.5916843 -6.161978 -0.90898365 13.593697 5.0358725 4.563201 -4.1040688 -2.5692039 0.5514442 8.61205 2.8007126 -8.851527 5.5234156 -6.120181 14.797162 -5.9942484 4.723607 -2.648615 -4.086717 2.0618095 -5.3727055 6.13069 -2.7127335 0.37626696 -4.7555947 -1.7593838 -0.23183165 -11.148502 -10.223839 0.21729353 8.103816 5.5406704 -7.725757 -8.968271 -6.212147 8.134011 -8.993186 3.6040158 7.004482 1.0159626 8.725254 -5.989223 -2.1480145 -2.3575392 6.721928 7.704461 1.996375 3.612265 -4.662055 -3.3167856 8.118527 -10.676036 9.514615 3.7827814 -3.8167698 8.2334175 3.0652835 3.0748403 -9.681788 1.701149 8.921451 3.8638103 7.5095553 3.2328448 6.24802 7.3034434 -3.7936144 1.3926656 1.601701 5.560532 -1.6124153 -2.722899 -5.4243093 6.136757 -3.7879105 -0.58661306 -4.371564 -1.6336998 -5.6520305 2.6199155 5.3218923 -2.7014472 5.5510225 2.526389 4.827155 -3.441015 -5.7046185 2.071837 -7.581732 -4.1897984 -12.058117 -3.8289678 9.5357485 1.5058769 -3.5086813 -4.431543 -2.1605558 1.812088 2.7014124 -0.06744991 -3.4381158 -2.7829204 -3.0123029 6.526139 -2.4415612 5.015926 -2.5875878 6.764241 -8.934465 -1.4237611 5.5241957 0.47451416 -1.2670557 -0.0391185 2.5486505 2.6028044 8.054231 5.856848 5.7780614 -6.4790616 0.8274758 2.0244036 6.4234304 -1.0499824 1.9633869 4.5628896 4.290638 0.38129067 4.8368006 7.8449254 6.001979 7.435685 3.5757744 -0.77828413 0.8561591 7.38863 0.78745973 -1.6928852 -4.5296636 -6.479192 3.1829386 2.4037027 1.1022468 -6.8165417 -4.102728 2.2601655 7.511606 -7.813674 -3.9703214 -2.4594364 4.0639734 -8.546346 -2.1946564 -0.9380027 0.2662781 4.981972 -3.7376142 -2.858677 7.534022 -0.32189202 2.854341 4.9581985 1.2748138 2.0514817 0.74738073 -8.43955 -7.533428 -4.4008174 -6.944818 3.2811456 -6.7335596 -2.5255044 0.8630216 6.4754033 -4.6023645 -5.78333 3.9015512 1.370061 0.14364251 3.4148962 -1.5771393 8.507024 5.574891 -4.129428 1.0728532 -0.7657286 -7.272005 2.2194183 -4.943809 0.93825746 -6.8486795 -5.73136 0.3253001 -3.2441568 6.271306 1.832799 -1.3895288 -1.3615755 -4.7203555 7.2964535 9.348248 -3.937804 -3.6157997 -1.9039513 -3.83336 -8.730422 -11.822162 -5.498624 -0.02317892 2.381177 -0.36171728 -8.638889 -12.76236 -2.4356084 9.510135 3.87783 1.7119006 -0.47002858 11.349106 2.0892298 -2.1978328 -10.838753 2.4181397 -4.325575 -0.35957864 7.51175	Cardenolide is a steroid lactone that is a C23 steroid with methyl groups at C-10 and C-13 and a butenolide ring at C-17. It is a steroid fundamental parent and a member of cardenolides.
9546810	6.6555557 13.484028 4.4217615 -12.375816 4.1454377 -11.591715 -6.9962983 11.613603 -8.724454 8.995326 13.446955 -13.377393 4.27067 -4.2221336 -2.7718828 -7.591685 2.1660764 12.680758 -21.188587 0.982733 -9.019263 -6.18511 -0.9107084 -23.182768 -7.757714 12.527458 0.09136747 19.792915 -12.210528 -12.061995 1.5097657 -8.842128 -3.263168 11.594611 18.033758 10.875393 -7.632457 26.109806 -3.6256735 10.9628525 -3.7037842 -15.0705595 -3.5302687 -7.7605014 -21.257456 1.3666781 -3.1064754 6.9503202 -2.4089048 11.162641 15.487171 6.9396157 12.324605 10.934509 9.648726 -15.172695 1.8501472 -2.932877 -1.5212263 -9.277508 -3.2035413 -19.514929 3.6974752 25.691433 9.111935 2.28134 1.0726621 -3.5924537 11.012666 -4.073387 1.4210254 -0.4763455 -12.72953 11.42283 -4.5586042 3.078934 -6.619791 14.684462 5.293143 5.1858783 -12.890899 -2.5373611 0.7227982 14.101138 2.9254344 -0.49705434 7.3551297 7.387579 25.620617 -14.259506 3.8367438 10.760361 13.108589 -2.7895586 -2.5464694 -2.6802156 6.3803043 -2.4909444 12.78244 12.971463 11.884914 9.765545 -10.64987 -2.223221 -17.762085 8.236087 4.5552053 -0.75064445 8.06054 19.56025 -10.381969 7.3552403 -18.900845 -3.3338099 3.1190531 0.79306537 -6.8141947 7.155661 12.67541 17.428583 24.175844 5.7422113 -12.050987 -0.40254214 10.2595625 -32.99077 18.412735 24.045929 0.585353 17.670126 23.122686 -13.352362 -9.250241 11.075174 17.739792 -5.4068804 8.6066265 6.3032117 27.689901 4.6418777 -11.745175 1.4469053 0.06603516 9.722683 22.625193 -31.42998 -9.162409 24.920143 -20.349909 2.7988553 6.7243943 1.1160995 -16.221237 4.8099885 -9.899584 8.793182 13.007681 22.860628 31.425762 -4.6183534 -22.897974 5.083969 -13.488785 -13.835175 15.85603 -0.24305373 14.107138 18.843216 -12.010916 14.030102 10.477399 17.628195 -1.2041 1.9537847 -5.0207605 -2.4594655 29.09912 9.877644 -20.952675 -22.295729 2.0102303 3.0626864 -9.354604 1.285464 15.399706 9.671913 -2.6835856 0.28174883 10.044764 14.990037 5.2304177 27.161423 -2.614126 -2.851409 -0.6337156 4.4350834 5.342439 12.422694 7.9838986 3.7601643 -14.7985 -2.1044679 8.665198 7.8487153 5.604743 -11.634101 1.058182 -0.31941736 1.6658697 3.551026 -9.371221 -0.82062984 9.457876 -18.323904 0.59263414 -1.6692938 -10.30305 -4.3038144 20.072016 -5.824521 -7.7760887 12.58652 -11.488836 10.927938 -35.96762 3.5246937 -12.495128 0.6381428 -11.152539 12.081626 3.6978245 6.335488 -10.226955 -10.4343815 2.4159236 2.4289317 25.382195 -1.9625589 -10.554402 -1.9966564 -1.7170362 -3.416252 6.6326814 -5.627988 7.055128 5.5586047 2.7565181 -4.184481 -6.2565975 17.291273 13.1618 -1.7986568 -1.4304428 2.1802025 4.4677486 -5.428018 12.959485 -17.705791 -12.631171 -7.836497 5.1284137 -11.574494 -2.1326547 -9.220521 14.108984 -1.0038888 3.4627063 -10.162912 14.526806 -7.7849407 -10.432636 -4.9585576 4.95312 1.5931166 4.6191993 25.826757 -7.7642593 -11.635655 13.88451 -6.790251 -8.16162 -1.6740227 -8.580147 -4.5671105 17.615976 7.132414 4.5554686 -6.6259437 12.864888 10.110858 15.909098 3.1846104 12.707419 -2.5232596 9.808672 -12.268283 7.6890507 1.329972 6.352151 10.8158245	1,2-di-[(6Z)-octadecenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a petroselinic acid.
10931377	0.508646 0.9337162 0.5284553 0.0806127 0.56398934 -1.794312 -0.7146035 0.365716 0.33880717 1.1890371 0.84770083 -2.2337165 -1.3299484 1.5615399 0.4750365 -1.0033209 0.91819704 -0.5992473 -4.9095554 0.7939751 -1.5722796 -3.0685976 -1.3513472 -1.2782052 -1.3629031 1.0248684 -0.87645835 2.147508 -0.49612513 -2.653508 0.92401683 -0.8015232 -0.68093413 1.8336759 3.2921736 0.019006308 -1.7022104 2.501955 -0.3990985 0.14445269 -1.5300577 0.6816082 0.45689383 -0.61283463 -1.263618 -0.6161441 -0.13853008 0.6863223 1.5221733 3.2715604 0.761649 -0.31037042 1.7684972 0.41399044 1.8515035 -0.06771969 -0.11294633 0.3071949 -0.9060697 -0.07237533 0.33619434 -1.8687876 0.43043756 2.491199 0.47279304 -0.5651109 0.79581046 0.8147852 0.9826185 -1.474524 -0.5406987 -0.038126767 -3.0005107 0.8883066 0.5180209 -1.0012591 -2.2508125 2.3913853 -0.235707 0.471162 -2.0707402 -0.11373173 -0.47359627 1.6910297 0.8756397 -0.4117654 1.8016165 -0.6287082 2.1701016 -1.7180282 -0.31556863 1.5483294 0.59792584 -0.39346424 -0.36419493 0.2571909 1.0265474 0.77204734 1.9412601 -0.42675412 1.3682697 -0.811636 -2.018669 0.6738119 0.533192 1.9645207 0.48889703 -0.67197067 -0.29361874 2.2574127 -1.5144246 1.0283562 -0.8036437 -1.2719469 1.9391589 -1.2329366 -0.028900618 0.7261934 2.0782561 1.6813986 2.0950894 1.0627093 -1.2842314 -0.50862163 1.346397 -4.5700374 3.8330562 1.6336411 -1.2926025 2.0962217 1.6428658 -0.5780941 -3.2110176 3.6238716 3.6128092 0.6369119 1.3350822 1.1122698 3.0703957 2.8541753 -1.5959096 -0.34447733 -0.80237603 1.0762017 2.9923792 -1.5469396 -1.5018047 3.3524694 -2.7079866 0.8135123 0.3262692 0.6954944 -2.7275574 1.0333906 -0.9015649 0.28282213 2.459686 2.1768932 3.8653207 -1.7377101 -3.556871 0.42293838 -1.6999843 -1.2240015 1.4768193 -0.1715637 3.972536 2.5595849 -2.110076 0.7769488 1.7607347 3.4248247 0.17084259 0.68411195 -1.7852428 -0.008940652 2.2081845 2.6502223 -0.6000488 -1.7363567 -1.4083618 0.89402986 -1.695977 -0.03907861 0.849319 -0.4614786 -0.33480486 -0.5598907 1.0190448 0.73873055 0.30749783 2.2189329 -0.22002542 1.2171156 0.8862059 0.38321412 -0.13249698 0.29117146 0.9490563 0.93108386 -0.31473038 -0.416646 0.7708493 2.8934667 0.32893282 -0.30784363 -0.84132534 -0.22794072 -0.732243 0.7800904 -0.49280378 -1.062798 -0.17428157 -2.1265554 -0.80741006 1.340929 0.3035698 -0.5661018 0.17715561 -1.1536626 -0.68409085 0.17547967 -0.4230796 1.8124667 -2.577276 -0.8238154 -2.5098248 -0.47482204 0.08754013 0.63635033 0.027813688 0.20964523 0.57834905 -1.0090452 -0.32989535 0.2712676 2.668944 -0.28221923 -2.4932392 -1.6936706 -0.6869143 -0.22819853 -0.1636247 0.15668565 1.2821707 0.7345199 1.7330501 -0.85268 -0.5713438 -0.49258992 1.6418288 0.89392084 -1.1949918 1.249226 1.2640883 1.0789672 1.3385847 -2.0980215 -2.1281943 -0.81002754 -1.0858324 -0.6942921 -1.1004351 -0.63539886 0.7669661 0.076484606 0.7957636 -0.5562308 2.5432336 0.25087574 -0.035255298 -1.4548312 0.88455033 -0.4545416 1.8851498 1.6011677 -0.058001146 -0.7872484 1.4579172 0.5907789 -1.1345452 -0.5639825 0.3145203 0.9627813 1.5122997 -0.8288621 -0.9629534 -1.6396995 3.3892357 1.0262042 1.4538602 -0.22493535 3.2112865 -0.9838165 0.8675191 -2.9661245 -0.19721659 -0.20550354 -0.2330521 1.8823848	(2R,3S)-2-methyl-3-propyloxirane is an epoxide that is oxirane substituted by a methyl and a propyl group at positions 2 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
72551546	68.47789 171.29219 -30.912613 6.0235505 39.519554 -186.86446 -45.140038 124.79344 116.54621 60.005768 84.78475 -127.731125 -18.673944 189.34962 26.957533 -26.174839 68.72665 3.3249285 -276.48996 133.62993 -96.98851 -109.98249 -152.58926 -56.97675 -116.48007 -3.2606072 -30.281282 127.136154 -16.44638 -111.8483 12.32088 30.867743 42.61474 85.66574 162.67433 13.370797 29.851696 92.73022 -6.8380327 -78.79237 -58.13188 73.8257 -8.194132 -55.565796 -106.144684 -8.198783 44.930695 5.6375475 22.252535 43.520016 125.34947 -68.12299 57.711422 76.57166 90.79711 -64.66959 -34.578503 -60.761196 -108.76825 -57.492348 28.330652 -26.661978 50.54167 108.25169 -75.86439 -7.0317783 11.315691 61.19461 48.55968 0.11979142 13.582244 32.39858 -133.93042 44.93531 -10.035939 15.225281 -147.05988 130.89407 65.41241 70.03545 -51.184727 -101.28522 45.769527 58.59627 -46.699917 -17.28265 126.15267 38.61557 110.12801 -115.34889 -39.312847 -26.623554 39.001286 8.082825 -68.00607 11.8014965 91.71403 -44.606743 15.864388 -27.903595 22.276161 3.2764637 -146.94191 -17.32174 80.691414 -9.019767 61.35923 -55.814564 14.894037 138.79033 -101.1596 -23.6338 -30.725819 -24.412155 162.41444 -42.64102 2.9364347 -7.1512694 133.4232 79.25999 125.065414 -18.899975 -234.9868 -23.527956 121.51297 -153.5406 225.32861 83.76939 -24.234436 134.0859 72.26165 33.330715 -172.22221 151.38928 248.64159 20.834373 114.80784 13.944534 129.09401 173.63658 34.560787 -40.991035 17.271797 87.99458 217.2917 -50.294533 -52.687016 215.58267 -154.67184 25.2302 143.25638 22.572828 -237.44489 -24.62946 -44.913574 57.92352 179.17326 138.34814 121.44184 -94.65159 -93.23533 -35.65886 -233.86868 -33.472088 27.49762 -117.30695 277.46442 84.4081 -95.635475 -42.433693 60.340336 2.6743588 128.17267 -70.81121 22.113512 -38.563526 135.70512 40.441307 75.01446 81.336716 -23.317404 11.453486 -21.318813 -38.206917 113.21419 -42.585728 0.33027303 -48.184296 15.703569 -66.280914 131.29681 23.079185 5.781123 -24.587624 -54.996128 80.84419 -18.073742 -70.246414 -52.893562 7.461037 -12.638273 -89.51127 75.538506 102.41631 93.65205 63.17872 24.922934 -95.03124 77.77978 92.189896 58.182117 46.75996 -31.771431 96.88557 -12.16049 94.77314 34.26471 73.05809 19.032024 -60.657784 -41.26262 -198.7583 -62.659218 27.77961 -99.02567 -115.57005 -55.631832 -67.01944 51.018837 -66.60083 13.775167 85.52672 10.285631 15.875738 -48.880592 11.811459 124.31308 -8.485439 -17.10067 -52.62559 30.991743 -98.68304 -67.78231 -10.900519 56.42977 -34.1323 32.550415 -60.682823 -14.888527 -27.241018 77.46798 70.88378 50.082134 -1.248466 5.355179 111.48015 -15.022197 -185.90515 -52.729214 -25.826122 -51.64456 -30.62933 -53.986946 37.27511 -4.18607 -52.97635 21.620394 9.148465 4.1185217 10.279708 25.409058 66.2798 67.93232 -64.326965 178.81125 40.70391 52.962494 -105.43721 -5.6232553 21.929842 42.04886 -110.581276 -49.41599 21.238028 41.475777 -138.38014 -22.145094 -72.85003 46.884266 -49.68009 -1.17833 -69.48688 162.09769 -55.631664 13.626964 -102.64251 -50.42643 23.791304 -5.8166842 54.859055	5'-TCGAGCTGCCTTCAGTCGT-3' is a single-stranded DNA oligonucleotide consisting of five deoxyguanosine, six deoxycytidine, two deoxyadenosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence T-C-G-A-G-C-T-G-C-C-T-T-C-A-G-T-C-G-T. When part of a longer DNA sequence it can exist in a hairpin structure, with hydrogen bonding linking the six complementary base pairs C(2)-G(18), G(3)-C(17), A(4)-T(15), C(6)-G(15), T(6)-A(14) and G(8)-C(13). It has a role as an epitope.
5284627	0.6705296 1.1570458 -1.9960827 0.23867685 -3.34267 -3.9240177 -3.121239 0.37840223 4.40073 3.3686385 6.3147717 -2.2524958 -3.773409 3.8742497 2.6964111 -4.998342 6.572076 -1.8102773 -12.709885 3.194463 -1.8038743 -10.770347 -7.5819654 1.5416504 -6.017135 1.546394 -1.655421 8.209441 -1.001797 -6.584937 1.9923457 -2.5428588 0.34294888 6.488148 8.3207 -0.43447232 -1.6896347 4.9327087 -1.7259842 -4.747351 -3.7266538 5.5003214 6.2283235 -3.1376429 -3.4939215 -3.8929372 0.7854482 -0.70075494 -1.2627039 5.124639 2.9008977 -3.5681252 5.999636 1.5427233 1.5907 7.4580684 -4.9440875 4.434935 -2.6651435 -1.2778287 6.2640944 -4.2735724 -0.7138256 10.436903 -5.476482 -1.8616849 5.276185 4.4221916 1.9881523 -2.9563656 -3.6275265 -0.71938294 -5.6908584 0.58206975 4.089506 -0.52816015 -2.9928565 8.319587 2.760025 6.199021 -2.4471467 0.19970578 -0.14153762 5.4472637 -0.64594775 -3.6296673 1.2224413 -2.2716136 7.41002 -2.1549416 1.7193012 -0.68037856 -2.8140092 0.06806567 -3.1658576 2.875337 4.3873496 0.14902785 -1.7654173 -1.8911622 2.3990333 -5.321697 -5.2227964 0.9638947 5.588523 4.912521 0.7348827 -4.8685355 -1.9129964 3.7284436 -4.1101747 4.3036027 1.5266895 -3.1370904 8.643977 -2.4438388 -2.3008535 -0.21754707 4.81703 8.578673 1.9711745 2.2130134 -4.2724695 -1.4324282 6.6843905 -11.821478 9.315903 2.692039 -2.9271512 6.7825165 0.4794778 1.6862516 -6.1802845 7.724807 10.50772 0.78213215 3.941479 1.2104188 6.8581915 6.866788 -0.69648355 -1.963415 -0.3522417 1.5880367 4.447738 -5.2287793 -6.9260716 7.356103 -5.4853907 -4.239117 -0.08750257 -1.1142907 -3.2444196 1.178428 2.649685 0.29894435 5.250707 4.3918257 5.7812233 -3.8303194 -5.240742 -1.0613277 -4.917795 -2.24005 -1.8810407 -0.16588804 13.017917 5.245112 -8.734644 -2.4318776 4.7229652 4.4508395 2.0313942 -0.38121635 -4.9961553 -0.6453025 3.9908316 5.4228244 -0.9252786 -0.28418058 -5.726299 2.7718124 -7.420105 -0.21223786 2.2755747 5.1676674 -3.7641265 2.1657834 3.7638788 0.19498706 5.8955317 2.6648922 0.19679339 1.1817014 5.1903925 -1.4252199 6.5481634 -0.19474834 3.2241452 0.8756246 -0.74541396 -0.42126107 2.5843673 10.0463915 3.119567 0.640892 4.056563 -1.5746918 1.7617735 3.5215201 -1.0426681 -1.7143242 -3.648293 -7.071371 1.4668739 1.5989076 2.2168274 0.6979646 1.0307201 1.5442455 1.8967897 -5.9963546 -4.6373672 2.8844914 -3.6700737 -3.8839686 -2.5293589 0.8814189 2.218494 5.368643 1.1661667 3.6187794 2.715383 1.2291701 0.46902913 -0.5225452 4.287096 2.2367597 -7.936035 -6.7508388 0.24599881 -1.2017264 -6.537137 1.6321557 -1.4813293 -2.8185046 3.045954 -0.8206243 -5.9240737 -5.6189485 2.160943 1.5864396 -0.34152353 2.0418968 -0.0749397 4.958164 1.6327876 -2.9328797 -1.3850927 -0.4440097 -4.864695 -0.07427134 0.81859916 1.6949644 0.4375948 -6.302628 0.37400705 0.27657595 4.091326 0.09550282 0.9450367 -3.3685415 -0.33204272 4.9352074 10.7722225 1.8319294 0.90876937 3.320471 -1.6508873 0.67716974 -6.8588467 -2.5461137 -0.7836894 6.6606984 4.2486553 -4.717996 -8.573501 0.1728826 8.150778 3.96419 7.8658276 -4.312869 13.305643 -0.4197974 -1.4605252 -10.234258 1.6183814 -1.1827377 2.9427278 4.2856493	Topiramate is a hexose derivative that is 2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose in which the hydroxy group has been converted to the corresponding sulfamate ester. It blocks voltage-dependent sodium channels and is used as an antiepileptic and for the prevention of migraine. It has a role as an anticonvulsant and a sodium channel blocker. It is a cyclic ketal, a sulfamate ester and a ketohexose derivative.
21635054	3.3966956 6.3909383 -1.1447624 -2.977748 -2.7926958 -7.239765 -6.6247764 0.13478881 -0.85004145 3.527451 3.4366577 -1.6939645 0.74602574 4.965268 1.0949901 0.8219449 6.2054095 0.5025793 -6.1963687 6.386303 -2.6431057 -1.3961003 -2.570145 -4.7122645 -3.1130323 -2.815238 -0.39383894 8.85049 -1.4171939 -3.3209586 -0.083782956 -0.18415558 0.14763403 3.9485397 3.8635192 -0.11829166 0.6454899 4.5107994 -0.5922342 -0.12612136 -4.57606 4.5289183 4.2700825 -1.4826684 -0.803666 -5.5806046 3.347185 -2.127467 -1.0768172 4.008441 7.278676 -3.648061 3.3377113 0.8012059 1.8461728 0.07187267 -2.1560638 -1.5185026 -4.504611 1.0750743 1.4183563 -2.154393 -2.3669996 7.8906894 -2.0472322 1.1654358 -0.7671492 0.11877699 2.5249143 1.1066549 -2.8739555 4.850085 -4.342999 1.5876203 0.18114606 -3.380274 -7.902168 7.524172 3.4732702 6.9586287 -1.9298906 -3.075326 0.25061312 3.6025991 -1.0241946 -6.3474274 1.7725542 -3.826412 9.373683 -2.202707 0.3198661 -2.6322963 -1.1311035 4.4000688 -1.7921959 1.7070587 0.27239752 -1.4061666 -2.8805208 -3.804551 -0.15318519 -5.1961517 -6.872003 -2.7589774 4.2773213 2.7756402 -2.6500978 -9.1393 -2.5956182 5.3057184 -2.0225875 -2.7914064 -0.4454198 0.8024322 6.783403 -4.5238953 1.8920908 2.75523 3.3055985 2.170606 1.154913 -0.4020768 -4.0939884 -2.1228225 7.6042094 -9.723921 8.572115 2.4689665 -0.06734027 3.7281694 5.385732 1.188243 -8.762094 5.530568 6.3871717 3.1773374 0.8172959 -0.93243146 1.72238 6.56554 -3.2992084 0.56275725 -1.6225109 1.0845329 7.2929854 -4.3714476 -2.3592753 4.4696994 -4.6492176 3.5943663 4.0359726 -1.5833473 -7.9211607 1.5715536 1.2028956 0.2741582 4.7339325 1.8033197 4.9643235 -5.139436 -7.773586 -0.91276324 -4.372794 -2.0516646 -1.9086864 -3.9298108 11.536085 5.3136406 -6.7321506 -1.9656382 0.46490824 1.2105515 3.62445 2.370433 0.83080983 -2.3873048 2.863812 5.700925 -4.065513 0.021334738 3.7390144 2.5163517 -5.1444364 -0.859264 2.6743324 -1.3993453 -5.3317633 0.8193443 0.57213885 1.8306477 5.5462165 1.4929641 1.7248828 -2.6090739 -3.0230443 -0.67865497 5.675861 0.67255175 0.61068904 3.322785 0.6030931 -4.9087124 3.188895 5.698518 3.39436 3.202528 2.892721 1.6231409 3.0134926 6.9265437 -0.51827496 1.4591576 -1.0932202 -2.1527646 2.6201026 3.025622 -1.8286933 -1.4791418 0.21681398 -1.4869313 4.145669 -5.1415606 -3.5038927 -0.16949557 -4.8195515 -3.020988 0.54285645 0.01111795 1.3672602 0.60932374 4.218488 4.55544 2.4227598 -0.8721991 0.021823049 3.626867 0.17150594 1.1900812 -1.5359305 -1.4387228 -1.0708692 -3.2724373 -2.6351564 1.612471 -4.0645247 -4.145328 1.8885571 1.5068492 -4.5422854 -1.491985 2.1965652 3.4523852 1.4315971 -2.5520942 -1.0341555 4.0362253 2.5726821 -6.203051 1.5691897 -1.2232759 -3.3902147 -0.44833016 -4.556796 -1.4450083 -5.217959 -2.963165 -2.8472908 -0.32046804 3.5183654 2.6212234 0.5378195 -3.8578432 1.9603281 6.97441 8.493142 -4.7848067 0.17910403 -0.8765322 -2.216407 -2.7101932 -8.444508 -6.5797787 -5.0559335 3.7634962 1.1370133 -5.3540807 1.7397068 -3.2335975 3.929873 -1.2409513 2.5144522 -0.43357542 9.910389 -1.3922412 0.90991664 -7.453104 1.3686055 -2.496592 1.5335913 6.4893246	Cocaine(1+) is the conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a tropane alkaloid and an ammonium ion derivative. It is a conjugate acid of a cocaine.
57339313	-0.6216398 9.116168 4.9905586 -0.2800262 0.7534135 -21.946186 1.2784613 0.108606055 14.018303 5.413642 -1.1530528 -6.378876 -11.665698 9.867885 5.4629836 -2.373105 6.813311 -8.956613 -28.182766 13.042787 -6.5751977 -16.441803 -13.122273 -5.7217317 -11.269696 3.0884774 2.0070193 7.716543 1.8921974 -5.4218936 2.8942616 -1.5824468 3.7325785 9.686707 20.432587 -0.8878991 -6.139523 10.864205 1.6227577 -1.1320314 -14.106531 3.4325807 -1.680735 1.8397546 -2.7976215 0.95423925 -0.61408305 7.616713 -0.77379185 23.301939 7.020844 -4.309819 11.43335 0.33876297 15.852657 0.69658446 -4.747235 10.461246 -4.463503 -2.3767464 4.458983 -8.666817 0.41389558 7.618476 -5.7294173 -1.9809471 4.0260234 5.4597583 -1.6963407 -9.842796 0.6122148 5.559041 -9.363735 5.5072336 1.5958505 -7.7219944 -17.545256 14.067534 -1.1126649 2.3870823 -9.027393 -8.048872 -4.748431 2.942683 5.371317 -2.2291274 11.178965 2.6689098 9.343974 -4.9662356 -0.09840326 -1.0223396 -0.82186306 1.5407242 -1.4972339 -5.968595 8.401401 3.5181262 0.22855736 -4.4058785 10.072287 -0.7772211 -15.545462 -0.668513 12.1056185 6.1447573 -1.1812258 2.8508217 1.7581935 4.8219514 -8.115915 6.6657467 7.0418143 -2.8583722 17.326864 -11.22707 -5.5824213 5.100077 12.284837 8.762231 10.994973 3.7957711 -14.785772 -4.153054 6.4282107 -22.372126 16.91207 8.469113 -14.502201 8.720753 -0.59790397 4.2532234 -13.087852 17.488083 24.457788 5.7891626 7.563302 -2.7760575 15.448601 15.533189 -10.078327 0.44025087 5.148602 4.3888206 24.25876 -6.68095 -10.0817795 18.359844 -14.673147 3.434085 11.213385 5.0327353 -10.740776 2.7020774 -0.9273374 7.4976897 21.592655 11.618527 21.209696 -4.900155 -20.351677 1.1286056 -10.000239 -0.9483581 5.6501656 -2.7285094 32.773964 8.220291 -11.524372 -0.81062114 8.431822 12.338579 9.147124 -3.638231 -3.7685738 1.7066008 13.331758 13.178335 -2.8735874 -0.3684737 -12.41456 2.8715096 -11.820739 -0.034105137 1.8037444 -4.5910263 5.3515425 -10.842064 3.6310675 -1.4832087 7.2500086 6.744099 2.0429487 7.649184 0.61716884 9.747276 1.4940195 1.2931213 2.2620628 3.145745 2.7977426 -1.1196811 6.622631 14.96476 7.2284827 -0.9725456 -3.638286 0.14660694 -0.35762686 9.803573 3.2249131 -2.3006208 -9.78611 -5.03757 -6.375961 8.964057 -1.5116613 -0.13841902 4.7982407 -8.415125 -2.783308 -3.6526194 0.0027032346 11.015684 -4.6752687 -12.11958 -11.346387 2.5371833 6.235389 3.660702 1.4238322 2.4085004 4.637867 3.6144395 -3.9145644 1.0369415 14.05506 -0.42688787 -15.081509 -7.3764334 -5.2817397 -3.347278 -1.6218379 -0.6745621 10.220636 3.2996812 1.4279495 -7.235863 -2.6281166 -2.874157 4.393687 3.790527 -8.082643 6.156476 8.802191 9.692864 0.23078728 -17.748837 -8.509015 4.5574813 -9.402519 -7.0123363 3.023137 -0.3272399 1.7941746 -5.426681 8.205307 4.1774654 10.917261 -0.8858443 1.1830254 1.3960619 0.15363538 -0.5264328 18.513779 16.47937 -0.6894542 -8.540506 7.019483 6.8324714 1.7112092 -5.238171 1.9393415 -0.26600078 11.097817 -11.416093 -7.9090824 -5.755819 14.202384 4.4861526 2.963138 -6.4748077 20.782976 -1.2125584 4.9472833 -17.006086 -1.5079124 -4.7606587 8.692535 4.7185855	4-deoxy-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranose is a trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the non-reducing end is dehydroxylated at C-4.
25245298	1.6038572 8.678103 4.6018705 -6.3475785 1.3866029 -13.742426 -3.7021823 3.27903 -0.6400532 4.822707 6.659722 -9.048702 -3.1382015 2.1664088 1.4662191 -3.3221354 0.4496615 1.5222077 -19.651295 4.6187696 -7.7476783 -9.481615 -5.0366707 -12.47953 -7.261277 8.070507 1.9670196 9.581862 -3.7555592 -6.8510246 2.518749 -5.6225905 -0.6451912 8.418509 15.120881 5.408241 -5.512166 13.830284 -1.3597533 4.6784143 -6.569834 -8.399941 -2.0323904 -0.8845064 -8.728816 1.2794218 -1.7803999 5.675089 -1.5044658 14.706122 9.606248 2.4511886 9.2879095 3.6317017 9.45721 -5.554317 0.13696384 3.7254786 -0.8991275 -4.3924565 -0.17630011 -12.720204 1.7097045 12.655491 2.4981322 -0.20725888 1.6767405 -0.07011461 1.868385 -6.859058 0.89682627 1.3101586 -6.942947 5.838739 -1.8222739 -0.56823564 -8.315698 10.450563 0.066716716 3.3482366 -8.803369 -3.7222686 -0.07762486 7.917041 3.5325136 -2.1401608 7.500634 3.2649138 13.0689535 -6.145475 2.3858008 3.1572702 4.6476874 -1.8087715 -0.4056701 -1.5607642 3.437834 2.4260688 3.042296 4.3085294 8.880626 3.7276895 -9.663975 -1.4816197 -1.692073 5.689468 0.6111634 3.9204764 3.6004663 7.7766347 -7.04621 4.6519794 -5.1786127 -3.1458435 8.255122 -4.6274967 -6.065236 5.785315 10.690977 10.906249 14.909056 4.741589 -10.388515 -1.0190876 6.2457695 -21.22584 12.470339 13.414045 -6.0447073 7.9441795 8.91995 -3.5227282 -7.5383115 8.230146 14.891552 -1.1769243 5.948191 0.15250476 16.963577 4.707705 -8.703057 1.2550557 3.9886498 6.4918904 18.520872 -15.391155 -6.9073515 15.358976 -12.048494 1.7869133 6.3083735 1.5853975 -10.9101515 4.1792994 -3.7041047 5.722902 11.09648 13.167485 19.571157 -2.6361175 -14.739023 3.9923537 -6.382185 -7.257191 9.626649 0.37089524 16.53465 9.4772625 -6.9236155 6.8873215 5.552376 13.53775 1.5860971 -2.3476036 -3.7182198 0.7201464 17.263792 8.710793 -10.541119 -11.990944 -4.2233253 3.0123107 -9.335332 0.8849556 6.9285455 1.9016593 0.115219794 -4.1327863 6.4836693 7.0937195 5.073506 14.004207 -1.789803 1.015235 0.13643235 5.954105 1.4945204 5.6139865 6.0435085 2.2168348 -3.087693 0.30017442 5.0509944 6.9930673 5.1203322 -6.2742496 -1.6065612 -1.2761389 0.7882916 2.8919494 -1.6395024 -1.7084175 0.7608075 -9.196595 -2.9356966 2.974801 -5.024068 -1.120483 9.501509 -6.9966545 -3.6901965 4.492968 -2.6968005 7.5044203 -16.289593 -2.167872 -10.027646 0.31281686 -3.3990424 9.311717 0.48293847 3.0812016 -1.8046062 -2.4900746 1.4895391 -1.9461943 13.64794 -0.117766306 -10.40182 -3.179531 -2.9119515 -4.2186065 2.5859864 -4.097561 7.8581095 5.2184916 -0.63804895 -5.021959 -5.082408 7.288436 6.4296737 1.3976374 -2.6910155 5.849 5.829906 0.096759796 5.5236444 -12.5822525 -8.735532 -1.0045911 -0.711757 -6.3599186 0.52769566 -4.330023 5.967753 -1.2765522 6.7529526 -3.2246444 11.35463 -3.3789446 -3.8859165 -2.6869378 -1.1410404 1.3322444 8.521436 17.043604 -2.377574 -5.000374 9.263202 -1.0143172 -2.987018 -1.0746543 -2.5953772 -0.5700693 13.343462 0.68735135 -3.2139738 -2.3602626 11.360697 7.586741 7.820781 0.5590854 12.967322 -2.986285 4.6868787 -11.146273 2.1188588 -1.5528821 6.695048 4.8049326	Psychosine(1+) is the ammonium ion resulting from the protonation of the amino group of psychosine. It has a role as a human metabolite. It is a conjugate acid of a psychosine.
130904	3.3033242 9.582981 -6.8139915 -3.066268 -5.2178397 -7.7585025 -8.705804 -0.7819176 -2.662704 9.153788 9.829684 -8.318679 1.0626816 14.175117 5.4479537 -0.3317883 10.407097 -1.6634817 -13.071362 6.74575 -4.716778 -9.473682 -8.286799 -3.773943 -5.1575947 -0.10119392 -1.1993662 16.31871 0.9591879 -10.430744 1.5551121 -0.32608443 -1.3831046 8.44792 9.64398 2.5131714 -0.6196296 7.1047544 -1.9419973 -0.25698805 -5.6121225 6.129277 12.167201 -6.402295 -0.74602973 -4.577222 5.262 -5.908287 -3.298068 4.7370825 10.210184 -6.4538546 5.477687 2.027722 1.8836782 5.539097 -2.2397215 0.62794673 -4.5595613 -0.5152943 2.2436056 -2.8362112 -4.773034 10.582703 -5.386687 1.9888961 3.811017 2.2807007 0.75098914 -0.9320962 -2.5468383 3.155167 -5.9738336 -0.0012575239 3.641642 -4.7296724 -5.450546 11.311328 10.68446 7.7351656 -2.1532981 -4.759395 -0.3337822 8.271069 3.2122352 -6.8744826 5.08025 -5.2115684 15.623746 -5.934717 1.9826875 -4.4699264 -4.417894 2.149695 -4.4493957 6.7676945 1.0602194 -0.19851972 -4.7637477 -4.349287 0.062228866 -14.176539 -10.666973 -1.7509012 7.3126807 4.5101485 -5.748163 -11.289197 -4.2926145 8.111689 -10.0028925 0.011551946 -1.9113536 -4.496075 11.0017 -5.2429047 1.2871637 1.9755907 3.2900443 9.373054 1.9379451 1.5633925 -3.6911697 -2.1568713 10.980489 -14.487181 12.273331 8.934042 -1.8223935 10.151798 7.4734917 2.365677 -16.65539 4.985057 12.121797 5.780659 4.1844826 0.73179954 9.463606 9.313998 -6.2402143 -0.1939654 -2.0694504 5.3978515 4.1713276 -7.703543 -4.723516 4.1350617 -6.158631 0.023680195 -0.21173902 -5.343173 -13.746179 4.1490803 3.4153187 -5.518798 6.0121555 1.8781068 4.75368 -8.040609 -5.452991 2.6402628 -9.49921 -3.8714132 -6.5495152 -4.0231867 12.479254 6.683197 -8.787335 -3.155765 -0.120800965 3.9461737 5.65384 3.7905016 -0.760767 -6.67223 2.2324247 8.946209 -5.6131434 4.0678105 2.1379676 3.5926864 -12.360874 -1.9767392 4.1694956 -1.531424 -9.803756 6.6365943 -1.7152443 0.87816983 10.155572 3.3804767 6.924375 -4.7487607 0.67612696 -1.8983328 11.041928 -1.0223112 0.41559273 4.1790338 4.1562905 -6.028465 3.318688 6.4629455 5.833601 5.6062746 5.247032 -1.7623285 4.654039 7.482812 -0.84381306 4.177328 0.54983383 -4.843228 7.677043 3.6422596 -0.74472 -0.5585692 -1.2464976 2.0372593 5.4793906 -9.566642 -7.06923 -0.3409621 -3.8253124 -4.869316 4.7746673 -0.5791372 0.74425614 1.0683181 3.3424177 5.4166355 5.145473 -4.328604 1.4647816 5.549683 -2.6472917 -0.7533002 -1.4111944 -8.526177 -4.6638865 -2.4826262 -6.8295856 3.183965 -9.397942 -5.2266765 3.514041 5.828297 -4.765365 -3.0742815 4.2888627 3.6684272 0.58933836 2.994091 -3.1582701 4.852577 5.6238675 -2.4351716 3.0726492 -3.405362 -5.6405535 -0.30674046 -6.493566 1.8507419 -11.052773 -2.8398085 -0.6863931 -0.21106854 3.560518 3.4582143 -0.15384701 -3.106163 -2.621925 14.246332 10.023464 -7.96657 -1.2957786 4.472167 -1.6364853 -7.1942167 -17.314165 -7.064861 -2.3752744 7.0631557 0.34488964 -8.27088 -3.8485632 -1.4703159 9.119127 3.4850664 2.284513 -0.9482529 13.190616 0.32560152 -1.7458695 -13.229433 5.641324 -1.450328 0.8568365 7.2620974	Ulipristal acetate is a 20-oxo steroid obtained by acetylation of the 17-hydroxy group of (11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-ol (ulipristal). A selective progesterone receptor modulator, which is employed as an emergency contraceptive. It has a role as a contraceptive drug, a progestin and a progesterone receptor modulator. It is a 3-oxo-Delta(4) steroid, a steroid ester, an acetate ester, a 20-oxo steroid and a tertiary amino compound. It derives from an estradiol.
44567151	7.934106 6.3350005 -2.822372 -2.3844187 -3.9625576 -1.5658256 -5.3838778 0.5785405 3.1238558 10.779058 9.128234 -11.374245 -4.458184 16.836521 3.840225 -0.81837094 18.841085 -4.380213 -11.191677 4.1889014 -3.8799615 -14.702058 -9.036433 -0.035210237 -10.27452 6.663012 -0.19178407 19.778133 0.3706873 -8.668956 2.1180036 2.7008085 -2.327654 8.406375 13.588208 -1.9622952 -3.3033085 5.5252943 -6.690176 -1.172215 -7.5567183 3.8717308 17.449966 -5.9221706 -4.9945126 -3.4759223 1.254879 -0.90662766 -0.1521051 6.7260613 6.20483 -7.196105 7.334117 0.8443155 3.913797 12.068088 -0.47903192 9.083297 -1.4459282 -0.8849518 10.300864 -8.792945 -4.239853 14.938477 -4.173597 -5.7149315 3.374392 8.005476 2.732905 -6.609096 -6.442353 2.3924317 -10.248711 -2.8708158 6.3676114 -6.4547615 -0.7360497 12.183731 5.8179 5.405653 -3.5875957 -1.9314382 -1.4622912 10.596986 3.4253674 -4.854415 5.5181184 -7.111922 13.588993 -6.2527366 4.02589 -0.3997206 -3.0880222 1.8817155 -1.2749059 5.176642 1.1694093 5.5727353 -6.462773 -2.6141887 3.3943532 -14.462672 -9.052551 3.281757 7.4961634 7.816538 -7.658496 -10.691153 -2.9042938 11.984675 -10.25852 7.7570944 3.123607 -1.928422 7.8223696 -8.25029 1.1340846 -4.5931354 7.9679956 12.071838 4.9474025 4.803336 -3.9076138 -2.9661627 9.6922455 -15.517642 11.335754 1.4600452 -5.5723596 11.545434 2.6050014 -0.26611787 -11.607436 2.6080465 12.184954 6.097738 5.2333145 6.0952425 12.754243 11.096937 -9.2538185 -1.2212212 0.7284811 6.584472 3.1381783 -8.372694 -8.835056 7.3763676 -8.988487 -0.18351912 -6.6971455 -3.0272567 -10.635513 4.0910935 6.0517435 -2.1083806 6.8283825 8.523218 10.407145 -8.098941 -6.657503 3.830896 -6.714838 -6.378003 -13.685162 1.7333457 10.989765 3.3586457 -6.946661 -5.0373883 0.52514064 7.836649 0.82480043 2.1765523 -4.2519145 -5.9758015 -3.6134832 9.328389 -1.2879572 2.8785763 -4.0813103 6.9375677 -7.311077 -2.2194474 7.708115 -1.2931578 -8.583126 1.2196922 5.3372383 3.9955444 10.498071 7.266059 3.5773103 -7.261272 4.1050425 1.3737996 7.0587387 -1.5684924 2.9948225 5.1138244 3.5035086 0.6329789 6.9414296 11.400351 1.7130191 1.8564473 5.7497907 -1.1494858 4.232726 7.136052 0.168095 2.1978507 -7.4895577 -10.807605 2.8704178 2.023142 -0.21260579 -3.118805 2.0201757 0.653483 7.953242 -6.5809164 -6.6728606 0.7975651 -1.7622361 -11.044174 -4.8224177 1.1768687 0.9794276 7.863595 -0.6641637 1.4759545 4.693931 -6.7781615 1.0604402 4.1644406 8.993142 -1.8732811 -2.378051 -13.505099 -6.4606767 0.6110343 -7.1988125 2.850619 -8.22495 -2.0922608 -0.2537134 7.2807345 -3.436029 -6.181173 1.7749717 4.2134075 -5.675551 3.3436787 1.9585891 13.443479 9.451056 -7.0794144 1.238442 -1.79852 -11.0577345 1.1981806 -8.294124 -1.1196438 -6.3224106 -4.405857 4.255808 -1.2517799 5.7929893 -4.1223245 -1.8663265 -1.4347113 -3.4764802 10.446271 6.8467946 -1.7113456 -1.7813115 2.6069343 -1.6036794 -8.288295 -13.65712 -4.545923 -0.19983381 -0.7028239 -0.97915924 -7.992618 -15.47415 -1.1484648 12.935303 5.31894 4.063521 -2.5280623 17.612316 6.6034327 -5.591254 -16.97469 4.560648 -3.154705 1.0914427 10.047619	Alpha,gamma-onoceradienediol is a triterpenoid isolated from Lansium domesticum. It has a role as a plant metabolite. It is a triterpenoid, a diol and a member of octahydronaphthalenes.
86289843	1.2826725 4.0900173 0.34615397 -8.145085 1.3567375 -6.5633245 -1.4560484 6.5397797 -5.521429 2.8955793 3.7257118 -11.202526 -0.4804138 -3.0699148 -2.176596 -3.6428015 -2.9441283 4.3608956 -10.370026 0.49374932 -7.1884613 -5.674139 -0.26081628 -14.851084 -3.0402908 7.935615 1.3777968 9.286826 -6.2534637 -5.611309 1.4050882 -5.161989 -1.5140089 7.071641 7.151293 7.526591 -6.217195 14.865807 -4.027955 8.458893 -3.5670934 -8.643899 -1.26616 -1.7263306 -11.4105015 -0.4989117 -3.0431435 3.880766 -0.55276734 8.803207 7.217257 4.5828276 5.7236733 5.6700325 5.069275 -7.1872826 3.072937 -0.17162582 1.581351 -4.172164 -1.8534671 -13.280658 3.2641203 13.713295 5.659774 0.409252 0.6573654 -0.87159276 2.1316981 -1.72106 0.33171597 -0.25571573 -5.1874256 7.001755 -3.1010056 0.13815601 -0.9793706 6.256579 1.8431861 2.911659 -8.799157 -2.4109333 0.7228208 7.2694917 3.3167286 -3.2700703 4.27371 3.8904054 13.6313925 -5.1738873 1.4489694 5.9063535 5.1466928 -1.1050593 1.1951134 0.13274376 -0.118191674 -0.6940279 3.6358297 8.008677 6.3112745 4.582697 -6.2598195 -2.8976588 -7.821518 4.876084 -0.9543972 4.162954 2.8580387 9.254356 -5.513912 4.772084 -8.977864 -1.3452291 1.5675446 -2.453003 -1.3081272 5.232515 5.8106046 10.580431 10.73883 5.3761635 -8.906755 -0.50289524 2.2953017 -13.277984 7.613015 12.224391 -1.3194911 4.254686 12.887909 -6.903658 -4.8465204 3.6307392 6.8677607 -4.365248 3.5198474 3.5832372 15.809023 -2.634265 -8.495085 0.7535573 -0.21881796 6.4021516 12.13663 -16.605768 -5.356248 10.570718 -8.078406 1.8722548 3.443871 -1.6032172 -8.50467 4.3559546 -5.0400906 4.034591 7.5892015 11.488964 14.461405 -0.10441961 -9.974556 2.4407506 -5.1768665 -8.619547 7.0010495 0.84045017 7.9927664 8.88944 -3.8038936 7.204198 2.7319508 9.771612 -0.62405634 0.347324 -3.2377317 -1.1217216 14.848059 6.460419 -14.026977 -15.573407 1.8437691 0.19855992 -6.4629283 1.7474871 8.186503 5.7440777 -3.501939 1.2870564 7.195027 10.955452 4.105837 13.950898 -3.7908475 -1.2741026 -0.9370915 2.1038768 1.6106498 7.460818 5.7786055 0.9833585 -7.721624 -0.35660055 3.7805183 4.3918056 2.3843312 -9.305185 1.3783175 -0.15725914 1.4961417 1.1100243 -2.0529783 -0.65466714 4.4456754 -9.108094 0.045233667 -1.4743873 -8.552891 -1.416206 9.509684 -4.851827 -3.866978 6.206118 -4.462085 5.652206 -20.134954 1.820955 -5.6837363 2.4228978 -7.7012014 9.41849 0.112959534 2.9174287 -6.4474936 -4.9308267 2.1986587 -0.7829555 11.566545 0.95530105 -5.0037622 0.45975226 -1.6467255 -2.9523966 3.507624 -2.7935917 5.9610457 3.4167583 0.9603796 -3.3520012 -5.51478 6.3782506 7.5947175 -0.41642213 -1.858096 4.1519585 -0.18559738 -3.3765998 7.4845357 -8.006166 -6.7298064 -2.7166648 1.4588426 -6.897463 0.17807537 -4.055123 5.347931 1.1066893 2.2636657 -7.660947 8.227899 -4.1556025 -4.928613 -4.19787 0.13390332 2.821034 3.147579 11.236595 -4.664954 -5.11488 6.1812334 -5.489805 -7.1383295 -0.9333625 -1.8427894 -2.1435149 9.624327 3.0345623 0.41503957 0.7304347 7.1044927 4.778653 8.791113 1.9604622 7.087277 -2.3312778 1.5676674 -10.773196 5.506236 -0.64450747 5.5770535 6.362156	(3R,22R)-3,22-dihydroxytricosanoic acid is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogens at positions 3 and 22 are replaced by hydroxy groups. It is a very long-chain fatty acid, an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid.
91861401	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	Beta-D-Glcp-(1->4)-beta-D-GlcpNAc is an amino disaccharide consisting of beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from a beta-D-glucose and a N-acetyl-beta-D-glucosamine.
135402057	-0.3258124 1.7934992 -1.9847634 -0.6960568 -0.60899514 -1.4676986 -0.6715768 1.1274121 -2.640567 2.928408 2.3201041 -3.8238513 0.5114198 -0.42918855 0.12636492 -0.79375374 -1.128433 -1.7809943 -5.2862473 2.2711215 -4.1393685 -1.8034073 -2.1590514 -4.001356 -2.7560828 1.9206967 -1.6305918 2.9857204 -0.54371864 -4.105366 -0.67813975 -0.9762406 -0.536035 3.418629 3.2641115 1.2593714 -2.8392649 3.2639465 0.5827415 1.5226836 -1.3985074 -2.7276664 -1.835222 0.20499778 -2.7199688 0.52788794 1.8979312 -1.0272336 -1.1019694 1.622005 2.289867 -1.0562471 1.5640819 2.0700257 2.3267446 -0.8617745 1.5722374 -0.8079358 -1.195321 -2.0154345 -1.0121127 -1.6840159 2.8473434 3.6909287 -0.50762963 1.8544068 2.06799 0.9714057 -1.0552994 0.14580894 -0.38148907 1.358342 -3.4686778 0.20588055 -2.0797813 -1.2004566 -1.2977413 2.1385584 3.3425195 2.4179316 -2.430019 -0.9810206 -1.8207674 3.5309534 1.2312975 -2.1397076 1.1627969 1.080149 5.065276 -0.30183527 -1.06567 0.9307608 -1.3255079 0.08142154 -1.4428692 1.4496366 0.94268525 -1.5144248 1.3822033 2.561223 1.3557359 0.57928574 -0.6416805 -0.0764627 -0.4723665 -0.44955614 1.192143 -0.041403614 0.034196686 2.617461 -3.6462474 0.16062866 -3.6560946 -0.69808584 0.36569968 -0.79021 -1.2288132 0.8353445 0.24825387 3.2371776 1.8498415 0.4966626 -2.863275 -0.34852865 0.6924605 -3.8790114 3.8702068 4.2688136 0.39350966 1.9044577 4.165519 -4.2077217 -3.3533723 2.9996386 0.6662874 -0.6007156 0.6524186 -1.5008013 5.160294 -0.5406436 -2.03675 1.1603686 -0.2528863 1.5713419 3.929936 -3.5901458 -2.3405252 5.263233 -3.2733862 0.6204302 1.3235984 -1.5943912 -2.1282716 1.3150475 -1.0081693 -0.06668295 2.6619444 2.1107414 1.9314666 -1.107481 -1.8850901 0.25283086 -3.2715442 -0.7206534 0.86915874 -1.8377985 4.850201 3.6471243 -1.3600495 0.649686 0.7548032 2.3488512 0.74247384 0.25123245 0.96733016 -2.254006 5.0923634 3.0524333 -5.1381135 -3.8656979 1.210387 0.3486059 -1.9850274 -0.9939648 1.9736282 2.1901886 -2.246606 2.416184 1.1092638 2.2829025 3.8201628 4.753883 -0.7542214 -1.206408 -1.6964169 -0.0058752 0.8644207 1.6231856 1.7319108 0.25912133 -1.3124453 -2.2386038 2.7900481 1.9247383 0.74544895 -1.7317568 0.47430474 -0.47141546 -0.33830333 0.68320435 -1.4761703 1.6042542 1.6451885 -0.43370092 1.5681663 1.1580752 -1.5989416 1.4953077 0.46269426 1.317312 0.46662042 -1.8838428 -0.05836743 0.74884963 -5.547129 -0.8307384 0.64004314 -1.9681119 -0.93080485 0.6238763 1.1057531 2.9184828 -1.2311512 0.026173547 1.8594968 1.61852 -0.1603469 0.71042883 0.8115224 0.57861185 0.21806386 -1.650785 0.41443053 1.2678964 0.41416436 -0.22589079 2.4750042 -0.7517104 -2.3953311 1.6160507 1.8687519 0.91093564 3.0200245 1.9501827 -1.1471661 -0.9424517 1.7587116 -4.3504233 -0.0728797 -1.2324309 1.8391593 -0.17987835 -1.4332138 -0.31287116 1.1540331 0.4589054 1.825174 0.2948414 3.624818 1.1188042 -2.3364413 -0.343249 2.0157745 2.2529747 4.5456285 -1.1823883 1.2311044 -0.19886196 1.3240914 -2.2519875 -3.1861446 -2.601988 -2.5224926 0.7101967 4.900471 -1.2400823 0.29739952 0.63874125 0.8035456 1.3907115 3.7362525 0.035311826 2.6955104 -3.2352111 2.3707192 -3.6525354 0.6704202 1.9028125 1.622744 0.5583333	NOC-5 is a nitroso compound that is triazane in which the nitrogen at position 1 is substituted by an isopropyl group and a 3-aminopropyl group, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It is a nitric oxide donor. It has a role as a nitric oxide donor. It is a nitroso compound, a tertiary amino compound and a primary amino compound.
86289284	0.17454158 10.079728 -8.689392 -3.5355237 2.6732483 -13.460082 -16.48444 7.4387875 -1.5501901 4.8471303 10.392448 -14.312105 -5.0180984 18.245178 2.6469007 -4.621896 7.34736 0.5115483 -17.886236 11.087714 -14.372046 -4.225747 -3.9642994 -11.649452 -0.5689229 -2.8955224 1.100664 10.023394 -3.5837147 -4.9789357 -0.74638855 0.2795282 4.777431 11.505581 1.1317348 5.8622537 8.324007 6.5869503 -2.3621054 -4.2157536 -5.0043483 2.3924353 5.59761 -5.7709503 -5.6916313 -2.5439131 12.938438 -9.301264 -0.81235504 4.788403 10.99114 1.8466733 7.2054925 7.01038 -6.762076 1.589104 -5.6117806 -9.186536 -9.101143 -3.9016278 4.855649 -0.02374737 -2.0106697 1.6270562 -6.346788 1.9156431 1.1517006 4.6760516 -0.566543 6.575707 1.7535532 0.31723693 -1.393013 -2.66263 -5.0755167 -5.9999924 -4.3166404 13.406064 20.269003 12.734297 4.4116163 -10.73575 0.38210654 3.8290503 -0.37313098 -6.960947 0.6979262 2.5095735 16.497541 -6.6234684 -6.2490134 -11.932177 -2.8758538 -0.22944786 -3.1330564 5.694325 3.9365683 -4.4145064 -11.629106 5.1909804 -4.350533 -9.461049 -11.85077 -1.2824581 7.299211 3.2083855 0.14053044 -3.8855965 -0.47241804 5.111926 -9.39539 -1.0071887 -0.6587419 -5.1394844 13.680554 -9.6067295 4.144465 4.118381 3.5525868 13.320343 9.072513 -6.0881963 -13.662267 -4.777962 10.34776 -7.0892487 15.875245 7.95343 -0.5617546 5.2667456 11.0957365 0.39517045 -18.065144 6.1623263 17.650381 6.4169464 4.68602 -7.19942 5.230512 11.918585 -4.7121906 -1.5765941 1.1641743 7.6694946 16.54446 -9.170482 -8.164651 9.77548 -9.735495 2.2951071 12.69331 -8.968816 -14.541977 1.1359664 -4.323703 -2.0153496 12.355352 3.0780404 1.5074002 -9.318533 -2.3293405 -4.551607 -12.418172 -1.7010595 5.754629 -13.016233 19.05181 2.5761032 -7.440677 -4.077271 0.54709965 -5.1131096 17.627672 -4.4087353 8.336689 -4.7416353 8.406991 3.0951626 -4.240871 4.246135 13.416992 3.5537102 -6.483531 -4.574509 9.851915 -1.3257083 -10.652254 5.7204385 2.2896655 2.8144538 17.67729 -1.0110605 -0.5922179 -2.7698822 -10.281064 -5.1964054 3.3092923 -3.8777597 -2.6246498 1.8467754 4.04023 -12.943647 2.3471818 5.5916266 -0.025371157 7.7352066 1.5650067 -5.364608 12.538719 9.76771 -4.010758 12.84125 3.3320682 8.910072 12.964165 3.2681973 -2.4657257 1.8270688 -9.689932 -5.988754 4.895103 -17.07988 -14.485465 -5.109789 -11.234992 -5.4652967 8.238397 -4.8715677 5.933659 -4.736971 3.06258 18.656382 3.6450157 -3.2841496 -2.20672 3.0682373 -1.8942748 5.730307 3.394088 -1.0595357 2.9456525 -13.259777 -11.864837 6.2831197 -3.161777 -5.1953197 10.805966 5.071947 -11.786143 0.24149059 7.4481106 11.803917 12.291845 0.04320015 -12.662852 0.67012966 6.6917486 -12.279072 6.1828055 -11.988706 -3.2871838 -4.253328 -6.780286 9.157679 -14.192048 -4.4682198 -3.127237 0.5934542 0.77461195 8.155314 7.525934 -0.9098146 2.826291 14.995531 22.388699 -9.523411 5.1445932 3.1769598 -3.0799568 -4.328214 -13.820719 -8.555294 -8.255976 11.214573 7.253565 -9.488607 3.485281 -3.8573728 6.32459 -0.53386754 5.9516983 -3.1145108 17.935728 -7.7282047 1.8396299 -14.394812 2.108091 4.0016136 4.4540024 8.394247	(R)-tosufloxacin tosylate hydrate is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (R)-tosufloxacin tosylate. It is an enantiomer of a (S)-tosufloxacin tosylate hydrate.
72193672	-4.28675 11.707597 2.3142352 -4.9870687 0.47390094 -29.456516 -8.690473 3.3480964 8.288485 5.8768816 14.338544 -18.53582 -4.442195 23.374512 15.283609 -2.812075 12.664783 -4.845081 -38.309574 17.618246 -9.44907 -18.706064 -5.459254 -14.790306 -6.2195897 1.4489956 1.7411791 19.053902 -3.3232284 -8.171976 1.7738085 -3.1560798 9.835306 12.829301 16.669819 5.373738 -0.8290197 10.807659 5.193143 -2.7843223 -11.08046 5.6583586 -4.4024253 -10.76558 2.2914793 -3.9622536 11.434694 -2.2025013 2.312268 25.81057 16.080788 -2.5409956 10.105701 6.096623 9.7252445 3.0097902 -13.5455475 1.1332269 -6.749578 -3.0882285 -2.7109911 -9.042208 -4.1279473 7.373684 -4.7018566 -1.60744 4.9471564 6.7582335 -1.3114433 -1.4345777 7.2107196 1.1385168 -8.539369 5.987315 -4.2502527 -11.029751 -25.201345 26.824543 11.530695 13.875586 -4.568473 -13.488121 -3.6782618 1.9194591 5.164194 -3.365358 3.2468274 -2.405061 20.83787 -10.068907 -2.5196073 -11.5809765 0.0746478 1.8930864 3.3361845 -3.0211952 10.370762 2.869049 -7.732312 -2.346921 7.4530025 -11.904507 -21.43534 -3.074516 14.085563 6.731605 0.20696466 -6.388075 6.359425 0.206061 -11.668203 2.2372646 -1.7519603 -4.123536 23.617592 -13.067954 -2.9128187 2.7044775 12.655794 16.480665 15.706955 1.1091127 -15.922784 -7.8255553 15.973553 -26.590157 19.57067 15.414965 -18.286678 9.426026 2.8963962 4.645287 -20.716434 11.055271 32.551773 13.309425 2.1326272 -9.403408 16.7854 22.702494 -10.077924 -2.5783198 1.061256 10.067037 32.958317 -16.90661 -8.965933 12.954585 -18.450733 2.7422678 20.591091 -2.225409 -29.458723 7.1703753 -6.5797577 10.180332 21.64125 8.656323 14.944291 -16.508583 -19.154764 3.0699897 -6.904845 -6.2883663 20.346315 -6.9146204 38.514847 14.589447 -11.192299 -6.97517 5.8756685 13.915164 15.67134 -4.92151 1.0227941 0.61974645 16.569532 9.957122 -8.858951 5.559308 -1.1338367 -2.9101965 -22.972483 -6.2227716 6.5925336 -7.125228 -6.3087883 -2.4531596 0.3356253 1.0044516 12.897947 3.1207352 3.7517228 6.0018682 -9.102809 6.6649117 8.937734 -2.8617058 -0.32764965 -0.69150364 3.8697293 -12.581916 7.478626 14.483398 2.6542394 -2.6293802 -4.235527 -3.875202 8.218596 9.177225 -1.7598221 7.9173117 -4.2908583 -4.3494806 2.2395089 8.272235 -2.8864787 6.851746 3.4240377 -10.92147 2.5438402 -12.936607 -10.697896 4.8564506 -12.044416 -9.402264 2.8465004 -2.5814896 6.5324183 -5.036762 8.603913 17.005297 5.9838576 -2.089511 -9.602184 -0.7907047 6.045697 0.8799362 -11.952034 -9.379745 -2.8096495 -12.206142 -8.828018 -1.4215748 10.407776 0.25117648 4.1067443 -6.098879 -6.308819 1.6611961 4.57045 13.178396 0.9918384 5.7175016 0.048153736 5.9422755 4.2473764 -20.882904 -3.9767125 -7.110643 -6.284748 -13.094202 -6.162749 5.7517047 -10.628783 -1.6228772 5.005113 4.4712987 7.380777 7.216926 6.070195 -5.042244 0.8537689 16.405933 24.357622 9.497183 6.6354523 3.8338363 9.854328 3.0054262 -13.872946 -11.583681 -7.7641215 9.603759 15.94446 -12.857107 1.6582812 -5.6304293 19.83449 6.749266 2.4488149 -2.364008 23.84612 -3.558172 8.06347 -16.49563 2.4787128 -7.2556357 10.035322 10.412363	7-O-(6-feruoylglucosyl)isoorientin is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a 6-feruloylglucosyl residue. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isoorientin and a ferulic acid.
71464606	-0.2714596 8.522129 -6.2639804 -12.573231 3.7046094 -17.810032 -8.356078 7.56736 -11.463592 8.699391 6.9045496 -20.21384 0.59451234 -11.31269 -5.8989377 -10.810968 0.30374452 -4.307022 -18.68956 5.587537 -9.906572 -5.9113016 -5.6639614 -12.357612 -3.5418162 5.2700386 4.9582143 7.768101 -10.346975 -14.417365 -1.1078318 -3.6319447 0.38154328 12.773196 5.5035143 2.7892914 -10.32737 7.9613075 4.202178 16.226257 -8.180133 -0.047060184 -6.279422 -0.16758628 -20.93975 -2.4590845 -4.583616 3.6405985 -8.608205 10.242949 6.257953 4.3367276 0.69262344 7.1398444 8.182447 -1.4345138 3.1306021 -0.96110624 -3.599069 -7.0480976 2.7343009 -7.7852607 11.742322 5.915802 -9.290249 9.758662 10.092501 7.3393803 -2.4668965 4.3017187 6.5723343 8.975042 -17.293358 1.0541815 -7.7706847 -2.549185 -5.840066 -2.2706935 3.2617912 16.538103 -15.110312 -11.011803 -13.6050005 14.349675 9.129356 -6.232531 1.0493581 9.625695 10.153453 1.1050771 -3.2442145 4.583147 -5.508687 8.093876 -4.1080427 -0.75576663 -0.02746442 -7.3600874 -4.4511786 6.744044 7.512162 6.217169 -8.996252 -6.339838 1.593 -6.223028 1.4689677 0.2512234 -1.7063348 10.624132 -11.011372 -1.1475868 -11.413479 4.7443805 6.871054 -5.914118 7.8787875 5.7969203 3.680413 10.808343 5.5282707 -3.1387637 -8.799147 -0.58059627 2.7287278 -10.768525 16.764326 19.640059 1.9875255 4.3605676 20.326641 -1.5642357 -6.2228937 13.932926 7.194984 -8.6668005 -5.3543525 0.91575277 21.913418 -1.3033285 -2.4083478 -7.7901683 5.792964 9.266578 17.310934 -15.1580305 -6.0558667 14.109653 -15.622151 -0.17007366 6.397599 0.88690245 -3.0304208 1.9481543 -1.2611006 1.5031438 13.985495 10.191397 14.38804 -4.7659545 -17.397243 -1.2102323 -4.1551814 -10.894741 7.527603 -11.423038 20.372602 7.1455803 -7.1068697 -0.7986437 -7.0801387 8.983402 4.434672 2.4317217 1.4926083 -7.6587186 19.977915 14.198293 -17.649195 -24.768185 9.908891 -4.532501 -9.75001 0.5314141 11.44677 7.345535 -5.2710724 -2.4177268 11.723201 11.68641 19.390856 14.492423 3.382477 -5.5723433 -12.170224 5.823536 7.039427 6.529872 6.1546855 -3.1784573 -12.992286 -11.436069 2.0913463 8.649175 -0.6439664 -6.4666514 8.749259 8.560466 9.633973 8.556366 -0.25625053 4.4448714 3.36652 -6.229209 6.2051935 5.618695 -11.00902 -1.4699938 9.377707 1.5740807 0.7071359 2.1706235 -7.925004 6.7452025 -20.519993 5.1631675 -7.4389124 -3.9893444 -16.140953 10.644621 -3.0041604 1.8628833 -16.44662 -4.501444 3.4154248 10.6693535 12.779608 -3.2532475 1.2821851 -1.0058353 7.882836 2.4756584 -1.6072099 -0.4613575 0.7814225 -8.203865 2.6887171 -1.1292117 -2.3535657 8.446307 14.683889 0.96077055 -5.9615865 11.332191 -2.5834177 9.273393 12.289299 -11.411601 3.1411786 -4.1817145 4.633195 -13.053794 -1.6973907 -2.915461 7.6046195 1.9233454 4.7174273 11.683185 11.333216 -5.378241 -12.048659 1.7397156 8.068359 6.627368 6.619099 -0.10907413 -2.2766006 0.9850737 -1.5235574 -1.5703276 -7.3782163 -5.6976795 0.093144536 -2.3097942 11.634735 -2.5713344 3.7282293 0.81284946 2.7929776 -6.367172 16.21725 -5.4286833 6.0500393 -3.3529096 -0.24489929 -12.427785 6.5651836 3.6245341 8.430389 9.384175	Arg-Asn-Gln-Arg is a tetrapeptide composed of L-arginine, L-asparagine, L-glutamine, and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-asparagine and a L-glutamine.
122164823	0.019460559 6.9090657 2.327455 -1.8221372 2.1730928 -12.93314 -1.8785392 1.2691083 3.9399695 3.4828782 4.678922 -5.673144 -5.5100927 4.0606427 3.7347236 -3.5788836 1.047934 -2.537679 -17.498398 7.1188846 -7.682143 -8.74153 -4.444673 -7.637824 -6.497177 1.594149 0.4156262 6.9056644 -4.0429664 -4.2854033 0.2201671 -1.9132581 -1.071924 8.431204 10.269418 3.7963035 -3.9033864 11.080555 -1.553533 -0.09549661 -6.6512494 -0.78394264 -0.4859383 0.38610595 -5.6302238 -0.15824772 1.2435552 2.5134192 -0.7307533 14.365024 5.9165897 1.5877159 8.12095 2.3943665 7.14557 0.09857502 -2.2366374 4.66472 -2.8037922 -4.1521945 1.8604907 -8.370884 1.9648288 7.9390373 -1.9912467 -0.2145595 3.0258222 -0.8628987 2.188484 -2.2706385 1.0867934 1.5172771 -4.4921403 4.005473 -1.6933511 -2.7251542 -9.556963 10.579444 1.6859328 4.665181 -4.793821 -4.370619 -1.0405889 3.6846445 2.4461918 -2.3395455 4.0382967 4.5473943 11.250892 -3.6699936 0.049469814 0.40856302 -0.6826095 0.57958055 -0.038419172 -1.7675756 6.808309 -0.50680107 2.1446505 2.2335684 4.119096 1.9296516 -8.817057 -0.6893686 1.9738871 3.222916 -0.9242353 -0.07488555 1.3342856 5.63696 -8.745188 2.805042 -1.2758557 -2.4773493 7.8960214 -3.4605806 -3.8748193 4.4501433 5.8704996 8.743854 9.995087 3.094373 -10.099909 -4.7811203 5.5811434 -14.689105 12.178101 6.757582 -5.669998 7.0253267 4.8884706 -1.7870944 -6.4229097 10.812767 12.3641 1.9931612 4.8153496 -1.0004405 11.937453 6.7284884 -8.716836 -0.09382561 0.9377029 2.2931871 17.34888 -9.038155 -5.9467945 12.569165 -8.55227 1.9635313 7.234214 0.8501885 -4.05492 0.94503385 -2.1888406 5.6441894 11.045796 8.850598 14.960429 -2.367327 -11.728764 0.8627401 -7.2969613 -1.6292965 6.505415 -1.2441334 17.030745 4.4607716 -8.103526 3.0291617 8.547421 9.818508 4.4125905 -2.7106373 -3.0564508 1.1457443 13.402311 9.442541 -5.238096 -6.5946703 -5.2389984 4.7004185 -7.59211 1.0095117 4.221842 1.7354023 1.832918 -2.211182 4.229927 2.2505906 4.465328 8.793434 1.3175434 4.3158145 0.7745081 1.841379 2.7848556 3.0127535 1.3870271 0.98498344 -3.3032522 -3.3125396 5.7479744 9.193067 4.4733067 -1.0753597 -2.554543 0.6034544 -0.48299414 6.6359177 -2.1284118 -2.8295267 -3.4046159 -5.1406612 -2.7438662 4.6113033 -2.7658072 -1.1138742 4.5883384 -5.1485453 -3.5265527 1.3938125 -2.701999 6.9512057 -8.882264 -5.822095 -6.1351614 3.849244 1.5207006 4.3629656 1.284471 4.891954 0.61346376 -1.2344786 0.010641396 -0.14927128 11.503098 0.558605 -10.952019 -3.6390538 -0.37926993 -1.7901291 1.7913315 -2.1120584 6.5544662 2.4715226 2.8286874 -5.34345 -2.5454586 1.7246403 2.673796 3.031545 -1.2469372 2.4600778 2.0574281 1.8477684 2.5108793 -11.183269 -4.7359195 0.9769524 -1.2338967 -4.8979473 2.5430486 -2.2913074 4.167918 -4.508077 3.2528825 0.79834926 6.072155 -1.5500118 -0.32022673 -1.585838 -0.3756056 2.239313 11.8750515 11.4662285 -1.5044867 -7.010084 7.8573475 1.4600165 -1.7411791 -2.9127805 -1.185455 1.347616 12.328688 -4.622854 -0.26416296 -3.0529358 9.835637 3.7974787 6.301458 -2.9326332 14.253626 -2.9933798 4.421521 -10.495475 -1.6492841 -1.7411038 6.552243 4.5659714	1-pentyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol is a galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group.
5282241	0.050648298 5.7912273 -7.977129 -1.9186552 -3.137789 -7.2782617 -2.9947433 1.4560102 -2.5139754 5.5864706 1.5376635 -6.8504777 2.0601318 3.2452333 -0.12857786 -4.1969633 3.3973567 -0.71893233 -8.2183075 6.8252964 -3.3927345 -5.6319575 -5.615847 -6.187891 -4.172932 0.6628106 0.9400756 5.8868737 -3.4660969 -7.5546675 -1.4198129 -0.6825818 3.5557585 9.638969 5.6305246 4.903789 -1.7732042 1.818385 0.46893016 4.5289736 -3.2956142 3.8136516 2.0213711 2.0193095 -5.859607 -0.62988234 7.372422 -5.3042893 -3.926521 -0.69602954 7.4446406 1.190896 6.151976 5.714841 3.0314255 2.0104084 -0.68339276 -2.1178324 -1.6774026 -4.9501276 3.7644882 -6.5370417 1.2568239 7.476477 -8.404946 3.9493499 2.9783955 4.3994045 -1.9583071 2.6045878 3.4469159 6.2196937 -10.4889 -5.0761395 -3.834389 -4.7234178 -10.173674 3.4687107 7.3828664 7.437799 -2.7753506 -7.2379556 -0.90364766 7.0914936 1.2698824 -0.9245711 1.4379458 3.944483 10.461117 -3.554841 -7.516383 -3.1622467 -0.7497428 7.24264 -5.6461024 3.7715173 4.4379873 -3.8811035 -3.625811 0.14147541 5.1933155 -8.600724 -9.829862 -3.698211 3.6998653 -3.1008863 -1.9007106 -1.5092598 -2.0645814 6.135771 -2.4871302 -1.1848674 -8.485466 -3.190263 3.69663 -2.0757394 4.2967806 2.3785512 1.6419352 7.5669236 4.186032 -6.236645 -4.581872 0.040944085 6.348861 -6.9178586 13.8840275 5.6649194 -1.7594179 6.511424 6.330458 2.1030295 -11.128813 6.882389 11.7365265 -2.1220655 1.9136765 -0.81468666 9.226602 5.210144 -3.1193373 -0.7144045 -0.5648972 4.233591 11.00554 -7.493616 -5.350274 9.750285 -8.092754 1.2636501 5.354988 -3.651759 -8.737495 1.9044486 0.27097708 -2.0528436 9.575774 4.8599067 4.7937837 -7.662394 -7.005359 -1.0805149 -11.060019 -1.03691 1.0550194 -9.256564 15.795883 6.4731917 -3.6392138 -3.396485 -1.686041 -1.4468186 11.447623 1.3889048 1.3062277 -2.8025515 8.02986 7.8115516 -1.6572846 0.45206866 3.6361656 -1.2626234 -4.065004 -4.9256306 4.982608 -1.4385853 -5.0447803 2.7435875 2.2529092 -0.77374196 13.653293 1.1503264 5.1833353 -1.2328422 -4.124175 0.39280373 5.1553497 0.06986516 1.1675875 -1.3909814 -1.7798078 -8.947814 3.635558 7.453515 0.015359063 0.72848135 4.498687 -4.1329837 6.3806534 3.9256437 3.9740126 4.419809 4.349823 3.633553 7.420495 5.2586226 -4.287596 0.9111613 1.6732321 -1.3253267 3.9532204 -5.9248314 -5.7253304 0.95865726 -11.296359 -2.0267973 1.5514554 -2.349883 -3.6457095 -0.15273306 3.3420281 5.495354 -0.9217669 -2.434671 0.4721844 3.2572267 0.11218852 -1.1563417 0.46751451 -1.8943499 2.1547542 -7.1879897 -4.3328953 -0.39631596 -1.5000576 -4.037464 3.824751 0.438915 -4.2902327 -0.33475906 7.847443 5.692052 -0.40934667 2.4618766 -2.7963815 4.167988 6.215103 -4.546988 2.4316943 -6.166892 -1.8730578 -6.499294 -6.4443765 0.1617153 -3.056576 -1.7865026 2.985905 4.970186 4.1954317 1.9857821 -2.1029186 3.3204951 5.423664 6.849434 6.8428917 -4.56382 0.8489008 0.723041 -4.6583076 -1.9298277 -6.4055033 -0.90476465 -1.3708088 3.2242794 3.6728427 -5.3163934 1.1876751 2.8277647 0.7802161 -1.7094374 7.592466 -6.2131057 7.146299 -2.1705558 0.5406931 -11.205236 0.7260691 4.015662 3.8947132 2.6501796	Ceftibuten dihydrate is the dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It contains a ceftibuten.
3478	1.1390519 6.522128 -3.2061317 -7.463351 2.755255 -5.705572 -8.864743 7.185872 -5.5379815 5.5170307 8.711172 -7.769046 1.5008461 5.8007846 3.4090648 -4.2201424 3.7985187 -0.052256763 -9.981043 6.333186 -10.198074 -3.6062703 -5.465058 -8.62514 -2.7022004 0.80650675 4.1391463 10.39699 -5.7643404 -6.0546494 0.64649856 0.4227742 1.6605437 8.53496 3.4038134 5.5254717 2.7891405 5.298803 1.4487756 1.4716375 -5.888276 2.332301 4.867797 -0.18066968 -5.9917097 -2.6231735 9.8745775 -5.217973 -5.094541 6.499138 8.208142 2.4959605 4.5778813 4.8990273 0.96590865 1.3694602 -0.3014807 0.3167614 -5.629769 -2.8783453 3.7833335 -2.6617231 1.4614252 2.7233143 -4.976549 4.006592 0.6945741 2.2260795 1.1362677 1.7721297 0.1218119 2.0572693 -5.7868567 -1.0043727 -3.7553332 -1.4531138 -7.2376556 7.7616625 8.7094345 10.518007 -3.515413 -5.9827437 0.018925786 6.317769 2.0637333 -3.0583057 -0.42577794 -0.66874367 12.389216 -4.427641 -3.6003788 -4.9032807 -3.3447022 6.0174994 -1.5704418 3.2554522 3.5872521 -3.1470213 -7.4061923 2.9073763 -1.8497654 -4.5789523 -9.222715 -1.4048957 5.540633 -0.8547364 -3.672482 -6.52074 -0.998531 7.826676 -9.455918 -2.0103214 -3.0883477 -2.6131308 7.2698407 -5.0801053 5.9400454 4.5188594 1.9885079 11.482117 3.9262347 -2.8306532 -7.6216855 -4.354787 10.701896 -7.95117 13.5844965 4.343149 1.4113823 6.971323 9.009685 2.699798 -11.957871 9.480958 9.88279 0.78875333 0.77937555 -5.7982874 8.831337 9.262855 -2.0191388 -2.9705386 0.021732152 6.2405624 9.163128 -9.941055 -5.5748525 9.260517 -9.568364 1.3097903 7.344627 -3.679158 -6.545015 1.3134774 -1.2855465 -3.8919523 5.915452 1.748544 5.1776905 -8.301666 -5.37622 -2.0970857 -11.543845 -3.318628 3.5162334 -9.169697 12.5068245 5.6435037 -4.7499986 -4.2288237 -2.2940197 -2.8331394 9.156642 -1.193626 1.1077952 -3.3200796 4.7213006 4.406486 -6.6387377 -2.5124154 8.589722 1.7335773 -3.897608 1.9432361 6.69416 2.1841447 -3.1962085 2.457706 -2.176826 1.4319433 13.713989 2.2391627 3.5688646 -3.256478 -5.1270905 -3.3923628 1.5329813 -0.87788844 1.150029 -1.5366194 0.7798552 -10.970594 3.9878204 8.690991 -1.1944344 6.0650244 2.7121227 1.2194303 7.878052 9.921308 -0.6592158 5.349483 2.831264 4.9391246 6.9871716 5.0023217 -4.094701 -0.68985903 -3.2151902 0.24210799 3.0933852 -8.295074 -11.582699 -2.6582417 -5.588015 -1.3817316 6.054348 -2.0569987 -0.17070249 -0.51680255 -5.893414 7.812508 -0.48857594 -3.979587 0.47756425 5.9180737 0.26419103 1.0767758 2.8644319 -0.60508865 1.3981433 -5.231111 -4.8891306 -0.99455625 -2.8623269 -1.5403585 8.7262945 -0.2725381 -6.006603 0.7125812 5.511105 5.999111 7.943126 -0.061975747 -9.839716 3.100611 6.328893 -6.2532473 1.194511 -8.051664 -2.0725727 -3.5451915 -5.021538 4.6000824 -6.0951157 -2.327269 -1.6037849 3.50972 4.9144363 5.9322424 0.6322806 -0.33733493 3.433446 9.172884 13.298751 -10.266714 -0.87551594 0.68657786 0.29843897 -1.5654565 -9.226871 -7.7463217 -3.2725685 7.273221 7.5543146 -7.2348056 3.9478636 -2.976169 5.9969325 -2.6045394 8.839895 -2.4079492 7.000877 -2.4555628 -0.20034815 -9.579886 1.4819987 2.7780387 0.81983554 6.1718097	Glipizide is an N-sulfonylurea that is glyburide in which the (5-chloro-2-methoxybenzoyl group is replaced by a (5-methylpyrazin-2-yl)carbonyl group. An oral hypoglycemic agent, it is used in the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an insulin secretagogue. It is a N-sulfonylurea, a member of pyrazines, an aromatic amide and a monocarboxylic acid amide.
16204067	-1.7957653 1.5653782 -1.1781048 -3.808567 0.12623632 -5.675845 -3.7563844 2.5224867 -0.26971382 0.707563 6.6590266 -7.8179293 2.6186094 9.992397 6.7223363 0.37715718 4.097731 -0.9338845 -9.789795 3.9476159 -2.7314992 -5.2309666 2.302598 -5.4447184 1.6581701 0.1995498 -0.017571233 7.741452 -3.6956482 -2.6519454 0.54593855 -0.70080316 3.4769201 4.789886 -1.4283168 3.8759317 0.529167 2.2459083 0.19580005 -1.8573029 -1.8792644 1.5989319 0.1921018 -7.854221 2.238036 -2.9495163 7.2014914 -3.9105232 3.5405078 7.303799 5.060849 -1.317793 2.9419258 3.049284 -0.7653874 2.0063272 -5.9434743 -2.751578 -2.9184756 -0.9562013 -3.1883438 -2.5082617 -1.768729 1.2848772 -0.21320325 -2.3321536 0.75470877 0.9413029 -1.7330756 3.9426243 4.3342166 -0.08215771 -1.1833855 0.44569874 -3.8428698 -3.2509017 -5.4607806 7.6561894 7.91616 6.183093 2.774543 -2.7184398 -0.18134215 -0.8730959 0.3828333 -0.8099956 -0.6047597 -2.5478837 8.952603 -2.8595145 -2.9015024 -5.4202747 -0.6046475 -0.014769234 3.116817 1.9915798 2.9096441 1.7969669 -5.159547 1.0570663 0.063350156 -7.7368436 -6.437303 -0.53208685 3.1060145 1.0227861 -0.67815626 -5.095266 2.207831 -1.2949946 -3.1036146 -1.4301751 -1.7298295 -0.87166446 4.863816 -3.4004805 1.8762417 -1.777849 0.6321709 5.6615767 3.468402 -0.36810458 -3.4674609 -2.7836277 6.820066 -6.3612657 4.8997273 3.8606951 -2.8668382 0.80415815 2.410162 0.79932404 -7.2196865 -1.856553 7.591201 5.17366 -1.5452381 -2.4989688 3.944842 6.671959 -4.5657578 -1.4348474 -3.4719265 2.36917 8.639021 -7.905971 -1.5694842 -0.50008297 -5.5565734 1.9510815 6.697556 -2.8706827 -13.381147 2.192381 -1.683912 2.6748288 5.061668 1.2850313 -0.20100886 -6.838288 -1.9812527 -0.3965211 -2.2689035 -2.264375 6.6612 -2.843265 7.7578993 4.5020075 -1.2876835 -4.4323654 -0.197938 0.5514346 5.563834 -1.7230088 1.9740095 -2.4327667 2.891992 2.099181 -3.3389416 2.8731027 3.6451097 -0.01690638 -6.7118206 -2.769051 3.299869 -2.0615761 -5.632933 3.312279 -1.239662 3.07635 4.208551 -0.84739405 0.070550285 0.11785536 -5.6066875 -1.9161489 1.411339 -2.9105046 -1.0412347 -1.9916285 2.0163429 -6.1740823 2.769197 1.8449103 -3.0605972 -0.92803407 -1.670482 -1.8809323 4.157233 3.0603209 -1.6289992 6.1321898 -0.23026787 0.47978574 3.3541172 0.19098848 -1.2254839 4.9761944 0.22942173 -3.299765 2.4997787 -7.152033 -6.5289736 -1.1446471 -5.682332 -1.8756826 6.6231523 -2.876555 0.6542891 -5.0124526 4.0437436 9.611283 2.0726054 -3.70049 -3.0839195 0.70986784 -2.2606022 1.3735662 1.5020059 -1.8389279 0.70040214 -3.094599 -2.6496954 0.41707823 0.69381905 -1.7480181 2.4271834 -0.28085768 -2.4204519 1.6653479 -0.8465548 6.323917 3.7438195 0.24268937 -4.234823 -1.1245897 1.0181432 -3.9146547 1.2972744 -4.7990575 -0.029656872 -3.8881838 -4.66371 3.5547795 -7.309635 0.92246056 -0.8623079 1.1261921 -0.5303738 4.876278 2.8437977 -3.1138692 -0.26930407 8.824707 7.7576056 -4.5821896 4.2740407 5.9184113 2.7670608 -0.85609883 -7.080138 -6.0970826 -5.2113986 5.158229 5.919016 -4.762278 3.3645077 -0.39205515 5.757887 0.8455689 0.92178476 1.2979352 6.0159125 -2.0978432 0.773714 -5.327361 1.5820312 -1.0884702 1.0691731 2.791242	Cordyol C is a catechol that is 5-methylbenzene-1,2-diol bearing a 3-hydroxy-5-methylphenoxy substituent at position 3. It has a role as a metabolite, an antimalarial, an anti-HSV-1 agent, an antimycobacterial drug and an antineoplastic agent. It is a member of catechols and an aromatic ether. It derives from a diphenyl ether.
5238	-0.006722793 -0.06436476 0.2689486 -0.0045933574 -0.022807479 -0.1728355 -0.24532637 -0.22145203 -0.2488199 0.3077926 0.8397517 -0.06867893 -0.030052826 0.48880625 0.57083404 -0.21587154 0.0028419793 0.13332361 -0.5612433 0.02673892 -0.08043152 -0.12081636 0.016803145 0.31248403 -0.06727045 0.13824722 -0.46347713 0.11312913 0.21629131 -0.5891967 -0.123528555 -0.42373535 0.15006885 -0.15238294 0.23815137 0.026085272 0.10668124 0.15255392 -0.046542328 0.32656062 -0.44762665 -0.5415243 -0.079276785 0.028576523 0.1884789 0.3455589 0.38330585 -0.16544428 -0.26757327 -0.60019535 0.5706486 -0.08610716 0.61385024 0.069146566 0.18966849 0.3453194 -0.3183487 0.2754451 -0.13078451 -0.036385864 0.6411962 -0.08609517 -0.20416664 -0.3371043 0.046434678 0.06021444 0.028923117 -0.19287941 -0.36730385 -0.081001565 0.13652284 -0.18622825 -0.4619618 -0.045912318 -0.24779622 -0.011785997 -0.11161831 -0.059428856 0.4361757 0.008971736 0.5014892 -0.12541097 -0.31562713 0.24146721 -0.2820904 -0.26299417 -0.16073748 0.18512967 0.14295173 0.43406147 -0.050743803 -0.6007808 -0.21825427 -0.26919138 -0.15977025 0.484529 0.18557797 0.30440998 -0.10806796 -0.08056338 0.2919539 -0.5193358 -0.07556128 -0.048832424 -0.36894217 -0.02664031 -0.16535655 0.3046889 0.47438693 0.23229866 -0.52447104 0.29262888 0.049329832 -0.41416907 0.12301892 0.44049376 -0.35203424 -0.3675861 -0.25694048 0.15928736 0.7493298 -0.6571486 0.014646227 0.18825929 0.27603245 -0.60317713 0.3995726 0.21369147 -0.08610255 0.17491744 -0.43729615 -0.24644667 0.0004956983 -0.34833336 0.13367942 0.06782031 0.22698237 -0.5898887 -0.07608427 -0.22282308 -0.29973528 0.18066707 0.6580999 -0.0017306581 0.6109587 0.21284777 -0.29296827 0.15751451 0.12702435 -0.3230571 0.25336048 -0.4691503 -0.8058945 -0.11719937 -0.07935651 -0.112069935 0.14955802 -0.35823107 0.024190888 0.1712626 0.39879656 0.24055639 -0.19716442 -0.041937634 0.12010374 0.0057781786 0.522828 0.38191903 0.081099585 0.032889564 0.3237535 0.026127249 0.002574414 -0.009686545 0.5060093 0.13763025 0.37042356 0.007667847 -0.121808566 0.07617412 -0.083599985 0.03139773 -0.39382005 -0.58935505 -0.24887052 -0.011284325 -0.8735421 0.31839538 0.15088008 -0.24186732 0.71664315 0.3514787 0.019156232 0.13101485 -0.23940958 0.20068642 0.53672135 -0.21101248 0.09495411 0.13233957 0.33175704 -0.31852603 0.34945494 0.3043757 -0.01771845 -0.25401932 0.0006698072 -0.2591379 0.37674844 0.06563391 -0.36044428 0.53714347 0.11728202 0.21665688 0.46381557 -0.14367984 0.12605348 0.3267691 -0.10230741 0.11642088 0.63789654 -0.7430078 -0.081542246 -0.19030629 -0.13077438 -0.56516093 0.1606235 -0.47177455 0.6655351 -0.05457177 0.5819942 0.3139907 0.30529752 0.6185031 0.036816232 -0.3514348 -0.27595222 0.16146934 -0.3785316 -0.16728641 0.46797025 -0.7514414 -0.7949436 0.03862702 0.19044767 0.34201705 0.25399587 0.308986 -0.4818204 0.1542598 -0.0115872435 0.9493123 0.59805703 0.22214653 -0.13874269 -0.11214292 0.037920907 -0.018319845 0.025589347 -0.1957894 0.37770778 0.018501237 0.3575395 0.04808107 -0.19750822 -0.18961102 -0.06947079 0.28059483 0.43403345 0.21648735 0.4707546 -0.2156196 0.6156563 1.2522798 0.45663995 0.06007701 0.4874846 0.63968074 -0.4152371 -0.15523452 -0.08926365 -0.29614186 -0.5731745 -0.003513381 0.65409154 -0.047540437 -0.112266324 -0.112664014 0.032286815 0.2770399 0.8455643 0.18227325 0.4724056 -0.4891224 0.24067129 -0.20337814 -0.41966933 0.5572922 1.0471615 -0.5377165	Sodium iodide is a metal iodide salt with a Na(+) counterion. It is an inorganic sodium salt and an iodide salt.
96	-0.806138 0.4619436 -0.41708556 -1.4037049 -1.3208784 -2.3721607 0.2586936 1.0644361 -0.21460862 1.0965335 0.42300418 -1.5738358 0.2362856 -0.89139974 0.01753854 -1.0490003 1.2274202 -0.655673 -2.9099104 0.85009104 -0.25567257 -2.6858332 -0.6168796 -2.5845206 -0.31016988 -0.08289012 0.9252115 2.2646604 -0.82495314 -2.4937103 -0.82277787 -1.133612 0.5141719 1.5394036 0.63416195 2.3000116 -0.53498083 2.7045884 0.9246813 2.361528 -0.87990296 1.1836644 0.056266323 -0.6898165 -2.02176 0.5525993 0.13219813 0.40009204 -0.15950021 1.8957158 1.7959726 0.41663688 0.88757086 2.259618 1.3507168 0.2653139 0.148685 -0.48674577 0.46880627 -1.0118452 0.29545054 -1.5377347 0.78412473 1.573544 -2.206316 1.0983539 1.3199935 0.104461715 1.0088073 0.67395926 1.9482547 1.4608171 -2.2824852 0.106465004 -0.812833 -1.0570979 -2.2660239 0.55943274 0.83981764 1.0954281 -1.5770688 -1.6950574 -0.88462037 1.6332583 1.838398 -1.2106742 -1.0840826 0.8038746 1.0417879 -0.34956476 -0.70017844 0.7666465 0.85320866 1.9859818 -0.44152254 0.21672931 0.90292287 -1.1626095 -0.54461706 -0.78043795 0.92703694 -0.8769045 -1.778777 -1.5108733 -1.4772685 -0.1536335 -1.5977015 -0.47028223 0.1841338 1.5853614 -0.41561803 -0.3468345 -2.5074148 -0.38756627 0.12187958 -0.39111713 0.7859728 1.9252393 -0.11765857 1.9287246 0.45413628 0.1563858 -0.1878581 -1.0667878 0.085994706 -1.8972206 2.5201795 2.1494439 -0.54320914 1.1302439 1.8079174 0.14602861 -2.7821276 1.939064 2.0376267 0.55680555 -0.41453594 0.7232204 5.277738 1.507428 -1.0063654 -0.47879407 -1.2194213 2.0099318 2.7402127 -4.2720532 -1.1909665 1.3508308 -1.0768403 0.5977323 0.027377978 -0.6183187 -2.6908193 0.7219884 0.3933838 0.3484703 2.36863 1.5137794 2.948585 -1.0927722 -3.710535 0.53194493 -0.27053738 -1.9883752 -0.10152112 -1.6276361 2.8631573 2.235646 -2.2215862 0.8788296 0.4779863 1.8463533 1.6368079 1.089304 -0.34896618 -0.17008065 3.5144804 2.9217718 -1.3378334 -1.7853199 1.3996545 -1.1361091 -2.772254 0.9033189 1.243166 0.9270583 -2.6617553 0.6902317 0.22057062 0.8056998 2.404461 2.1737044 1.4538848 -0.6434933 -0.5858945 0.17766184 2.4945335 1.2998474 0.8713498 -0.2364992 -2.862297 -0.3400508 0.20604768 1.9885488 -1.1669075 -0.92016125 1.3875374 0.22659373 0.72009015 1.1623356 0.26059064 0.21146758 0.44072998 -1.6055096 2.2918663 0.17904401 -1.7625047 -1.4726164 1.8126125 0.4951176 -0.40372968 3.045545 -2.4343069 2.1389525 -2.5708919 0.96798414 -0.67028755 2.3877544 -1.4760653 0.5912475 0.91866976 0.80903065 -1.9923927 -1.256772 0.124256015 0.60087156 1.2717631 -0.4646476 -2.318321 -0.8937295 0.6005725 1.0811791 -0.8124342 0.060896188 0.38905847 -1.7129796 0.28508723 0.20665868 -1.8049438 -0.36497772 2.4284203 0.53542084 -1.0676389 0.11770935 -0.5057108 -0.6298473 1.7712175 -0.6580469 -0.09940523 -1.2606444 0.30165815 -2.9107273 -0.07099348 -0.60268253 -0.55244017 1.0294131 0.88993436 -0.061783552 0.89404 -1.4453249 -1.1165811 0.18053442 2.005828 2.758477 0.7349667 0.46504304 -1.6445527 -0.66513526 -0.78172 -0.41741174 -2.9056816 1.256105 0.8953022 -0.75397265 0.709383 -0.96707135 1.0174435 -0.10576292 1.8492706 -0.171143 3.5062294 -0.9165419 1.4290233 -1.1084139 -0.35519224 -2.6796548 0.90370315 -0.2933317 2.1898973 1.9336222	Acetoacetic acid is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a ketone body and a 3-oxo fatty acid. It derives from a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid.
11188	0.8499094 4.277248 1.5311487 -2.7865417 -0.74435353 -3.252127 -2.03857 1.5598177 -1.2246209 1.6266369 2.9715486 -2.5274289 -0.4023098 -1.0925846 -0.8651901 -1.1666527 0.93069553 0.5164621 -5.209614 1.1665479 -2.4881718 -2.1539447 -0.1084114 -3.226297 -1.3950908 0.18351308 0.68768746 2.343195 -1.933902 -3.3044593 0.57298595 -2.7750683 -2.01813 2.4916608 2.9198632 2.2006285 -0.876289 4.1128974 -0.24471554 1.9747444 -1.5780396 -0.50407207 -0.6201937 -2.2150292 -3.0423565 0.24614067 -0.44486198 2.5432568 -0.37081254 4.0498405 2.8204923 1.4532067 1.8721794 1.636554 1.7195897 -0.9393044 1.7577177 0.37770516 -1.1332338 -1.5952351 -0.23203999 -4.1080313 2.3327956 4.403539 0.32644767 0.3767494 2.009473 -1.1635818 1.8136193 0.9722378 -0.00041379035 1.4397916 -2.7963638 1.1609104 -1.7012347 -0.19073415 -2.2572958 2.9359555 0.90026325 1.6576285 -2.489715 -1.0021942 -0.030941963 2.2367773 1.5529786 -0.88495195 2.1436925 2.9004683 5.5545173 -1.7761108 0.49909848 0.64536035 0.2848457 0.4791137 0.53363216 1.2456237 1.3523597 0.13349849 1.4770923 0.52733666 2.1210933 0.25011182 -2.3609228 -1.6297562 -2.3503745 0.29778492 -0.8270822 0.75493157 -0.35021773 2.5120268 -1.4068476 -1.0738158 -3.1528401 -1.1077728 1.0429707 0.11931768 -1.778466 2.2570925 1.8620101 1.852042 3.0036907 0.8754516 -2.5921915 -1.096933 1.2025658 -4.012843 3.3998215 4.304241 -0.13003513 2.8110836 3.3562984 -0.17642887 -2.868239 2.935079 4.235517 0.25919902 -0.27156386 1.3487736 6.406764 1.5572642 -2.9280288 -0.41243252 -0.9176488 2.004249 5.326607 -6.1361656 -0.9917769 3.6650517 -2.838145 1.7753208 1.2215557 0.7794179 -4.140554 1.1110218 -0.7647946 0.9736058 3.821016 4.4241333 6.1508937 -1.6538575 -5.2329717 0.17294714 -1.953412 -2.770937 2.5450191 -0.8460492 5.304938 1.8961071 -3.223903 3.0089996 2.3984983 4.128102 0.520934 0.18797295 -1.5281833 0.29992235 5.8923388 4.069392 -3.3156414 -4.24918 0.15950517 -0.25666162 -3.3593605 1.5296116 2.4996517 0.85635823 -0.33134383 1.3123143 1.4006875 2.1448479 1.2412374 4.8511972 0.012744978 0.40321696 0.3908451 -0.043568656 2.2245176 2.3792267 0.55881965 0.52093077 -1.5318996 -0.54160064 1.3541957 2.8989303 0.78466076 -1.0957491 -0.19207418 0.23048644 0.23436381 2.2212236 -0.4537546 -0.23797953 1.0362661 -2.103559 -0.41002703 1.0874889 -2.0300114 -1.3053412 3.9012477 -1.1867853 -0.8689594 2.4158177 -1.614543 3.5497007 -6.2822495 0.26300272 -1.7428485 2.4232917 -1.9863623 1.0240998 1.681041 1.4311035 -1.2127631 -3.0739024 1.3938797 0.27014858 4.352006 -0.0464733 -3.315642 -1.4337864 0.3578791 0.09823658 1.6134274 -1.2161887 3.2337997 0.094211616 -0.37077606 -0.13526943 -1.0441682 2.1347299 2.865167 1.0262519 -0.67053914 -0.24849938 0.93634164 -2.097925 2.6960673 -2.561013 -1.3375916 -0.25743544 1.3010688 -2.7017398 0.2828978 -1.7666571 2.2054927 0.27588582 0.36705357 -1.0823001 2.9283578 -2.1274774 -0.021989003 -0.57905257 0.2434518 0.69222254 3.3993406 4.537987 -1.3386178 -2.4269276 2.0661607 0.15275563 -1.776584 0.42780343 -0.4004525 0.15386239 4.3707094 0.30862933 0.6831533 -1.3873436 3.0179613 1.1294975 3.721267 0.28954905 5.024342 -2.0593357 1.3361461 -4.713429 -0.22081032 -0.33669645 1.934059 2.5363533	Monobutyrin is a 1-monoglyceride resulting from the formal esterification of butyric acid with one of the primary hydroxy groups of glycerol. The R enantiomer is bioactive. It is a 1-monoglyceride, a fatty acid ester, a diol and a butyrate ester. It derives from a butyric acid.
545690	7.0536385 10.565801 5.310727 -18.262833 5.154055 -11.690569 -7.8214183 15.39711 -13.338317 7.665045 13.963936 -19.828482 3.9942122 -11.163124 -6.21964 -10.838873 -3.8283455 15.914019 -21.568993 -3.7403378 -13.03816 -6.837451 3.0267642 -32.496853 -5.2365093 18.51824 0.32654926 20.239388 -15.862072 -13.299451 3.1059225 -13.2837925 -3.376465 13.7846 15.49579 13.371022 -13.944005 36.11981 -4.624425 19.200169 -7.3322263 -22.043873 -1.7509409 -7.7498465 -25.497211 -2.2450724 -7.8529167 9.888192 -1.9751774 16.943762 18.66438 10.100212 13.811907 14.332593 12.477232 -18.867554 4.9630637 -5.1502624 0.8822549 -6.366716 -6.242948 -27.74196 1.8266002 31.88281 16.082603 2.0696263 -2.1036336 -4.050675 11.052914 -3.344938 -1.9003316 -5.175425 -12.13577 16.64074 -6.032085 0.36868274 -3.2466033 15.175257 3.0966125 4.392092 -17.624151 -4.8295503 0.4670635 17.515009 6.3745956 -0.016232539 9.545036 9.989707 30.971684 -16.445105 7.82619 17.58499 14.281865 -2.260349 2.1972632 -3.589919 6.4009266 -2.018508 15.996569 19.462221 13.94286 11.751741 -11.996711 -1.3123257 -25.397596 13.344006 6.031337 1.800955 7.9488544 24.326077 -10.11492 15.064113 -20.481596 -3.4656787 2.6958437 -0.33036608 -3.7622714 9.55009 15.629017 22.410357 29.143934 9.019708 -17.839933 -3.1656373 9.919255 -37.36365 18.091581 26.920834 6.8393664 16.612755 29.644865 -18.399826 -9.686608 12.16797 18.045797 -5.1145554 11.668238 9.667747 33.20547 -0.8344251 -18.347532 2.9463751 -0.89683473 11.285288 28.30332 -38.841625 -12.955667 27.669325 -20.341482 4.4995985 9.156984 1.032712 -15.820049 6.742911 -14.858905 10.256219 16.373302 27.632118 38.693516 -2.0046754 -26.9031 4.970414 -15.589599 -19.699419 19.232746 3.0411737 16.093752 24.95737 -13.50079 19.897799 12.723575 22.448196 -5.357325 3.5528 -6.8640366 -2.342016 35.122787 13.115707 -33.183502 -34.00998 4.292892 3.526059 -12.307738 4.4540796 18.208067 12.227975 -5.6704497 3.377273 13.471933 23.402727 5.2880034 33.460896 -7.0178657 -0.7913468 -1.9538085 1.1198558 3.0585501 19.630606 13.23007 4.9496937 -20.162685 -3.191508 8.520636 10.216981 4.2273774 -20.075317 3.0863733 2.3461545 -0.7536092 3.5984163 -12.9103565 -3.4253395 15.03194 -24.32767 0.5310165 -1.8516545 -19.076818 -5.6561775 24.31352 -8.030207 -8.978439 16.01166 -15.41552 12.883796 -47.724224 6.872522 -12.541146 1.7237087 -18.1477 18.705053 1.5744202 5.8428802 -15.6333275 -14.645606 2.4424622 3.8008873 31.554953 1.2529445 -11.4487095 3.7517962 -2.08034 -7.5903106 9.466243 -6.4767895 7.7127824 7.961875 8.371038 -6.237962 -9.871022 19.24691 15.0750475 -3.7686732 -4.561082 2.4154353 4.0277586 -7.378303 15.141436 -19.949049 -17.1237 -11.177219 4.971963 -15.297359 -0.2993691 -12.629216 16.171991 -1.4359578 -1.0508887 -17.742546 19.163166 -8.661838 -14.275716 -10.72936 5.576865 7.6685057 2.0471122 29.442234 -12.321214 -13.2282715 19.530777 -10.561449 -13.557937 -3.8008893 -8.5320425 -6.918139 22.05479 12.093998 5.8899426 -4.8392744 15.850639 13.880929 23.014933 7.4230647 16.575241 0.16572821 10.9563265 -19.58803 15.609548 -2.6013148 11.023032 14.64398	1-hexadecanoyl-2,3-dioctadecanoyl-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at position 1 is specified as hexadecanoyl, while those at positions 2 and 3 are specified as octadecanoyl It has a role as a human blood serum metabolite.
3081055	1.8572316 13.034418 0.14443083 1.0532618 1.388633 -16.971292 4.423338 4.875498 7.873478 4.382404 3.6432242 -4.9622297 -5.9869037 8.938173 2.081759 0.10304707 5.1138864 -2.8061864 -18.64979 12.381214 -8.368207 -11.706965 -11.193722 -2.3645363 -10.047055 1.9014627 0.9364074 5.675385 0.08461237 -2.2772186 -0.51295626 2.3600912 2.9756727 6.2495766 13.599614 1.3034304 1.2828668 7.31239 -0.62576693 -2.3527937 -8.89602 4.020933 -5.0308943 -3.8596468 -8.192688 1.5563102 2.4876316 1.1531014 -1.8197074 8.075834 9.635187 -1.7964906 6.9539003 2.488107 12.546006 -1.4384433 -2.6203654 3.9632666 -7.4607854 -5.8968143 4.935257 -6.905679 5.5474586 11.038095 -3.841445 2.4117198 0.8324928 2.3640084 2.486704 -2.079778 0.24969202 5.2415957 -11.686819 5.5671673 2.3940017 -0.44385365 -12.646703 7.9787374 0.20824282 2.564273 -2.8893886 -6.2663965 -2.8503895 0.23620099 -1.341537 -0.9023335 10.210296 2.1364512 7.8177953 -3.1625042 -2.0063348 -2.317556 1.8112028 0.13035415 -3.3544014 -0.96553946 11.857688 -1.7410147 4.5119658 -2.0996287 9.521853 4.0688143 -11.225971 -3.0008698 3.1357584 -2.0359404 0.7407362 1.241969 4.8789287 5.7641726 -8.772455 -0.27574652 0.7324129 0.8850261 9.279706 -4.8849864 -2.1032403 0.8139185 6.9585276 4.591545 7.566792 2.1995118 -16.725357 0.25535476 2.977776 -9.733209 11.829944 7.912364 -7.265983 8.253296 2.8445148 4.8791223 -9.1947975 10.586277 17.663292 1.1541835 10.238117 -3.0098665 12.153382 9.609637 -1.737841 0.9371445 0.40080136 3.8654242 15.9322 -7.699542 -4.741034 13.676729 -10.643358 3.650754 11.371169 2.5286992 -12.535582 -0.14912063 -1.4881442 6.4935446 15.910803 9.79787 13.955925 -5.284759 -9.163983 2.7254367 -11.967503 0.63355786 2.7875206 -4.9386587 20.760279 2.6671846 -9.540693 -2.4423048 8.348541 10.559233 7.8306627 -2.6327512 -1.509647 -0.7243257 11.498643 5.9157586 3.0169444 2.3120306 -6.388136 0.30560133 -6.4258895 -0.94992167 4.9942985 -1.4395081 5.532465 -5.759308 0.9898634 -3.3416235 5.4853225 7.053671 5.9684486 -0.868963 -0.8860428 6.737165 4.33143 -0.22755042 -5.6650925 -0.8762371 -3.8733377 -3.4628804 8.865726 7.9115057 6.513068 4.0794363 -1.1026176 2.4151163 5.0204625 11.045753 3.4812727 0.12891917 -5.3138704 0.02216348 -2.2192574 3.5490742 -2.8892798 4.5591097 8.718542 -3.0916224 -6.499834 -5.0757737 0.11811638 7.576222 -1.6745422 -9.900341 -5.8212223 2.3216434 1.5352637 -0.76866317 1.0077592 4.6074896 -1.311112 3.6168222 -4.199446 -1.439268 8.86447 -3.7083044 -6.551211 -3.938521 -1.5818069 0.9970912 -0.87546825 -1.1391829 9.172366 -1.1963729 -4.402523 -4.926612 2.1667607 -3.7028375 2.4920857 0.7610016 -2.6448464 3.898544 3.5338652 6.4446 -2.3105574 -12.04233 -3.0342972 5.2358522 -5.655535 -3.036281 1.1717935 -0.35190567 4.5603504 -3.2554266 6.0501113 -0.9592236 2.5742774 -3.7302396 0.11722813 4.716893 3.4942367 -8.380897 11.369351 10.043573 -3.4170952 -11.810727 2.100714 3.2398164 6.4852366 -6.2030697 -4.320271 -0.7340797 4.744391 -9.670516 0.8267449 -4.8645535 3.563892 -1.5593086 0.9154682 -8.784238 8.668457 -2.603225 0.56510067 -7.885352 -5.1032143 1.3240312 7.3742256 4.2154784	1D-myo-inositol 3,4,6-trisphosphate is a myo-inositol trisphosphate having the three phosphate groups at the 3-, 4-, and 6-positions. It derives from a myo-inositol.
91854726	-3.4590943 8.0106325 3.2645063 -3.7386653 -2.9791987 -14.153809 -2.006073 -0.4638013 3.5712492 1.4995543 2.8384683 -6.909434 -7.1752234 6.613474 1.4520128 1.240195 1.7848532 -4.9812055 -18.835827 7.7854614 -7.581974 -10.699499 -5.0809793 -4.967777 -5.7629814 3.4556398 1.5118581 5.1341953 0.5994304 -7.1502748 3.1965296 -4.3192916 -1.0674483 6.1666803 11.819759 2.6773753 -4.1968 7.1869426 -2.6222968 1.127203 -7.046041 -0.15422477 -2.8319144 -1.8228946 -2.9004073 0.12016633 -0.5906239 5.3811893 -1.0541031 13.742994 5.7525015 -0.14650281 5.356586 -0.056126583 8.162599 0.8944606 1.1008205 7.433046 -2.8883297 -2.2705026 0.95427793 -7.080318 4.6880665 6.4198384 -3.4964354 -0.6494683 5.0293446 2.59491 -2.1920137 -3.7447615 0.2561396 5.5864058 -6.35256 2.3894873 -2.4969747 -2.863489 -8.876525 6.836403 0.2389253 3.4147766 -7.3622513 -4.7148027 -1.8521712 2.9194255 4.315564 -4.442624 6.7019153 3.1494133 9.0338 -1.242848 -1.3074539 -4.033389 -0.6511074 1.4948562 1.4083612 2.7160463 2.3784773 3.7982616 -1.220863 -1.0864619 7.0767326 -0.5255628 -7.7509837 -3.7314472 4.6922903 -0.7234003 -3.5739517 5.769147 -0.024269167 1.4251432 -4.8121696 -1.3404468 -0.87643987 -2.1146915 8.409338 -5.9653788 -4.6314635 4.5205765 5.96765 5.1233435 5.508904 4.0455303 -9.105589 -1.358553 2.7594666 -10.033659 9.726128 8.780794 -8.651719 3.6647782 1.354934 3.888531 -8.102949 8.105139 13.4690275 0.3750756 0.53877634 -2.1704998 12.902992 5.4345016 -6.5463743 -0.44606066 1.7968614 3.793082 14.064656 -7.515727 -3.8462205 8.731445 -6.4843087 1.6144403 4.551792 1.8249855 -9.887381 3.878934 1.3119146 3.3402624 10.465762 6.5724545 11.988551 -4.235771 -9.78069 0.6137934 -4.2163153 -2.7756941 3.266587 0.22639114 16.985273 2.523156 -4.0400286 3.1109898 3.8115606 9.28435 3.8404927 -2.679396 -4.1143003 1.3022072 10.7440815 10.281231 -4.518477 -5.7874346 -6.673374 -0.9828198 -8.227238 2.5469763 2.457013 -2.0004337 2.4454582 -2.6653605 4.2994614 1.9233978 4.837138 5.8800344 1.4942555 1.3042884 2.2082384 3.971291 2.2788134 2.0870306 1.0677111 -0.5737647 1.2916605 2.2136445 5.133837 6.971401 5.6234894 -0.6735627 -3.414594 -0.16413088 1.0265496 2.8466065 4.810326 -2.3034194 -4.358716 -0.1593036 -4.1721473 5.408515 -2.1753097 1.6326599 4.9946775 -4.8262043 -1.7933447 -0.59297097 0.9253049 6.650662 -5.3415804 -4.432646 -5.9694743 3.5760086 -0.7937464 4.515259 1.3036759 2.41246 0.26171488 1.3743354 1.1888186 -3.6898198 5.392218 1.1083102 -9.45022 -4.6042786 -2.3722394 -1.9705057 0.315863 -2.2592416 9.607553 3.0964942 -2.067708 -4.1592216 -2.1252527 0.36841235 4.526324 3.3601174 -2.2843914 5.9246354 3.9243968 1.2171063 1.7187036 -7.4707675 -3.6499925 5.1846843 -2.4363565 -3.3702283 1.4160771 -0.29671088 1.4501067 0.107316524 5.086079 1.4002553 6.910003 -3.5175085 2.1255784 -1.4289573 -4.1950617 -1.1077616 11.424748 11.100145 -1.4901422 -5.383631 3.4151125 3.0291886 -0.91286343 -0.66817546 1.2883217 2.208584 9.973704 -3.763562 -5.059839 -1.200025 9.033353 3.681258 2.7994702 -3.728249 12.597791 -7.207987 -0.0057885824 -11.175044 -4.0456405 -1.9128971 5.1900654 3.2947938	Alpha-L-Fucp-(1->2)-D-Glc-OH is a glycosyl alditol consisting of alpha-L-fucopyranose and D-glucitol residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-fucose and a D-glucitol.
9543859	5.7668257 12.088336 5.0114365 -14.009938 0.3319633 -10.412859 -9.27358 7.636442 -14.198724 9.875017 17.89754 -13.963159 5.6214795 -4.000353 -1.3951926 -7.3943543 3.2124102 12.946279 -20.23602 0.47492304 -6.205041 -3.6735146 2.4042203 -22.475492 -6.6074796 12.328817 1.6539265 19.315048 -11.292849 -11.199545 2.02422 -11.402167 -5.73787 9.450141 19.463366 12.600895 -6.8445945 24.724926 -2.0506892 13.086972 -1.3704515 -18.668526 -2.980873 -5.845543 -18.937498 1.6586405 -3.7410114 7.0887737 -3.9043179 12.4447365 15.970393 9.79718 13.019917 11.134063 8.007815 -13.987924 1.0194741 -1.0630674 0.292886 -6.9855146 -2.6435 -21.007963 0.28324354 25.502268 9.631795 2.386736 1.3238908 -2.2366095 9.740209 -9.956595 2.42372 -3.4709427 -9.278625 9.200682 -4.235623 3.3977587 -4.5926166 15.205232 5.606569 4.3897505 -11.982709 -1.138724 2.4706345 17.408936 5.2248397 -0.40471303 3.9001782 4.921256 24.331062 -15.32516 5.78685 10.020312 13.661913 -3.661992 -0.9375156 -2.587111 2.6532772 0.29839343 9.172985 12.0436735 10.365692 6.5732436 -10.571136 -2.0516055 -18.640055 10.781554 2.2037165 1.9913515 7.9222736 17.399202 -8.846578 7.5601373 -18.974016 -6.254323 0.5904826 2.0222955 -9.713067 11.276681 13.171969 17.975504 25.669905 4.6954465 -4.779626 -0.81108737 12.834673 -33.911407 16.656044 24.884882 -1.4836932 17.42133 22.059114 -14.731695 -8.577069 8.538225 16.383018 -6.0912657 7.9627857 4.540787 25.719807 4.2200723 -11.797283 1.4121673 2.5897262 8.819572 21.186659 -31.431854 -9.191977 21.897587 -16.795 1.3352733 3.4906015 -0.8433893 -16.375416 5.0609355 -8.741743 6.4213886 7.913165 20.357063 30.989145 -4.3190594 -22.093433 6.974134 -8.291308 -13.555129 17.011742 2.4786184 10.213795 20.012905 -9.632607 14.902886 6.804335 16.48513 -2.9925196 4.686225 -3.736966 1.1674886 26.843563 9.000557 -21.78691 -20.142866 1.7451193 3.7663758 -9.59293 2.4200568 14.606653 7.490295 -5.243547 0.2982766 10.35534 16.343725 3.9354544 25.389626 -2.1691153 -1.7133034 1.7817008 5.435981 7.5549326 12.783261 11.100461 5.062926 -9.176276 0.33930737 6.4403286 4.7929845 5.949978 -13.4230585 1.7640729 -3.2567534 1.9255363 0.113559246 -9.788706 0.87623537 12.81885 -19.449116 2.8240526 -3.8490634 -7.2659163 -8.606725 17.462513 -7.814532 -7.763422 16.415546 -12.374242 10.036375 -36.200336 7.8829117 -13.185036 -0.35243526 -12.331574 13.016735 6.264381 4.489479 -7.9764028 -11.841706 3.9698722 2.0145252 24.00606 -1.8784196 -13.312457 -3.841794 -3.3055513 -4.616765 6.2112274 -5.196884 3.8582616 8.142151 1.4044765 -2.4704607 -8.1538315 20.514582 14.8036785 -0.3095048 -3.2367067 2.130364 6.6444674 -8.8492775 15.618976 -12.334914 -15.359281 -9.3138895 6.14253 -11.474747 -2.784227 -9.0375595 10.240725 0.94704115 5.379447 -11.070774 16.458895 -6.6413913 -10.871841 -6.5512094 1.7053304 5.4335303 0.1819631 26.27114 -6.493179 -5.3947573 16.19987 -8.916888 -12.246092 4.0985904 -7.459594 -1.4469616 16.992682 12.748686 4.006026 -7.669853 13.534483 13.0441885 14.460403 4.6726694 12.818347 -1.4103042 9.498775 -10.809385 9.187847 -0.41770202 5.4878435 8.3915205	1-stearoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
123132030	8.040993 13.371994 6.2285852 -18.158474 7.3898754 -12.784581 -6.5124507 16.92494 -11.798587 8.780452 15.770862 -19.415787 3.9643974 -10.583943 -4.749175 -12.332533 -3.3531802 14.448741 -23.220928 -1.0244234 -15.863904 -10.3892 -0.025538336 -32.789043 -7.523363 19.226362 1.7058899 20.607578 -16.669289 -15.38218 1.6216795 -13.195626 -3.3862123 15.424314 16.874958 14.182782 -11.909997 37.095604 -5.3727756 18.630447 -9.003344 -21.003038 -2.1564374 -8.898461 -26.59069 -1.1051823 -5.2256703 8.119662 -2.6771986 15.256815 20.798733 9.027523 14.771194 14.225271 14.356015 -19.386786 5.07499 -5.1616464 -0.89759684 -8.31467 -4.5240617 -26.367771 4.4570446 30.661276 15.145868 1.7750942 -0.29169187 -4.947141 11.240377 -2.8635523 -1.5784916 -3.021071 -13.922518 16.326195 -5.8411083 1.0960981 -5.1916256 13.998705 3.1318345 4.614836 -17.627878 -6.9074802 -0.7900466 15.637757 5.512514 -0.38906473 10.439596 10.79676 31.099573 -15.4058275 6.223412 17.434326 14.190872 -1.4473132 0.11099152 -2.7379649 8.851921 -3.2951705 15.94558 18.99264 15.072627 13.815819 -12.466473 -1.3774401 -24.316214 11.276045 6.053849 0.0852249 8.377787 26.45581 -13.105036 12.638753 -20.921526 -2.3819568 5.5896716 0.4420139 -4.33845 7.779316 14.661324 22.1506 29.930382 8.068938 -20.82333 -2.4822013 10.667432 -37.96749 20.88595 27.312296 6.3744707 19.121683 29.84669 -17.18262 -11.41568 14.017173 19.149973 -5.2699275 12.371249 8.595585 35.164288 0.65073085 -15.952752 1.8845348 -1.1127043 12.86363 29.466301 -38.68271 -11.051046 30.44063 -21.622587 4.9259467 10.60052 1.7253846 -16.442019 5.9404626 -14.531478 10.129117 17.845068 28.936056 38.41351 -3.4734855 -27.17576 4.405229 -17.98776 -19.0845 20.71371 0.1599025 17.234787 23.920395 -16.606403 18.645847 12.882224 23.207317 -3.5992956 1.9628664 -7.0729613 -4.0259976 36.558697 14.176745 -29.693989 -33.841908 4.2756696 3.8420436 -12.384428 4.217232 18.056753 12.329311 -4.24762 2.7915118 12.82515 21.834423 6.4077854 34.25513 -6.5689588 -1.0663106 -3.8393717 1.4633011 3.669763 17.806763 10.540622 3.766057 -21.829573 -4.817045 10.100131 12.833036 4.303117 -17.81752 2.7451074 2.7540536 0.480568 6.0260067 -12.122298 -4.317202 13.0014925 -22.850994 -0.4449501 -0.5988655 -19.149004 -3.6276424 25.026745 -6.805332 -8.9772 15.335854 -15.307217 12.509022 -45.689713 4.5825634 -12.350211 1.8463414 -16.610939 17.0066 0.24549511 7.0741367 -16.464996 -14.790811 2.8831615 3.2158968 31.434364 0.47836712 -10.511397 3.707714 0.5587118 -6.161859 9.392527 -8.276403 10.073887 6.6939144 8.106531 -6.807615 -8.668162 18.455563 15.811372 -2.9160647 -2.1327317 2.0945916 2.5709167 -5.9801307 14.953858 -20.885221 -16.302929 -11.609976 5.5775437 -15.412473 -0.46357727 -12.597707 17.989271 -2.3051772 0.0777821 -15.179024 19.613203 -10.039861 -13.487027 -8.132916 8.126754 4.879434 5.4022446 28.155357 -11.548931 -15.940726 18.148624 -8.748522 -10.564556 -5.0015693 -10.045296 -6.839989 23.076595 9.346513 5.9618373 -4.7760644 15.58459 10.962086 24.190554 6.2377934 15.780954 -0.87230897 11.529776 -19.727415 12.341554 -0.043574557 11.6096115 15.422076	N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) obtained by deprotonation of the phosphate group of N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.
193349	-2.5770442 6.4663744 -6.7937875 0.57338154 -0.9709183 -4.182367 -4.4951377 2.9802806 1.2529595 1.1541442 2.0078712 -7.514032 1.2919328 9.504284 2.8206735 -2.0368493 3.0530684 2.104827 -11.498522 2.2766395 -3.0442202 -4.898151 -0.9046016 -3.1432264 -0.44415945 -0.7213573 -1.3453984 3.8811429 -1.9754577 -5.268415 -1.524696 -1.2619947 4.060077 6.059046 3.0815804 5.3020716 -0.979999 1.0040221 -0.23388451 -0.46026704 1.5352217 0.59283775 -0.2876047 -5.3481545 -1.9637738 -0.8378105 3.245038 -1.3260471 0.13842447 1.1294533 5.4024506 -1.4610631 2.5565321 4.5688467 -2.236327 -1.4614209 -1.6970228 -5.844235 -2.7627792 -1.4202181 -1.1298597 1.1699338 -0.85858315 -0.9484999 -3.9107683 1.3124208 1.8343132 6.942698 -2.9882503 2.4920816 3.3985183 1.4988205 -3.230798 -2.5104012 -1.2516439 -3.7087753 -3.4527388 5.7437873 8.412792 8.586582 0.8637279 -5.6471467 1.3388773 4.2414885 -0.8215407 -0.49718034 1.254183 0.38139132 5.198929 -4.5408177 -2.8739538 -2.2503636 0.3375666 0.3062846 -1.5461763 3.1845236 1.2903492 -1.6825511 -3.4430127 -0.3866662 -2.9222984 -4.9653716 -7.387673 -1.015838 6.526105 -1.1039547 3.2337246 -2.2995956 -0.3333294 1.0232612 -4.313543 -2.813927 -3.2285686 -1.9620941 6.666102 -0.41590625 2.5000336 -1.9775999 1.9078346 6.1915903 3.6335754 -3.5381098 -7.660118 -2.6904674 5.18033 -4.0514092 8.188968 2.3840752 0.24586383 4.3634906 5.4978995 -0.9696045 -5.8215256 0.276244 10.278011 1.7910041 1.7843838 -0.6922019 2.9035246 8.183009 -0.560254 -3.4951694 -1.3282259 4.6768756 6.480456 0.13654223 -2.507331 3.008847 -4.6173663 -1.5491385 5.517721 -1.1202557 -14.06418 0.60759985 -1.5932994 -2.3964674 7.2857614 0.24660096 -1.3411555 -5.808069 1.1333263 1.2776487 -6.526602 -0.73220074 6.2513885 -5.321159 7.7980804 3.2681508 -2.1873202 -4.503118 -2.2870696 -0.64363897 5.9229984 -3.885688 2.9112275 -2.2243147 2.9593556 1.3113732 0.6456082 4.3123007 2.534186 -2.3966181 -4.1918736 -4.9142447 4.1656184 -4.138403 -6.140201 4.866338 1.7809508 -1.4917849 7.3951287 2.219773 0.6235845 -0.62749505 -5.7986383 -0.4695477 3.5269136 -3.2169642 -1.6820751 -1.8138446 0.03258083 -8.519007 1.4272655 2.9016118 0.40302885 3.603571 1.8923306 -6.296364 5.311679 1.1336641 0.7669568 9.517159 3.6162238 3.3677857 6.1095243 0.19297592 0.17338985 3.6609888 -2.8513052 -2.6764534 1.3056468 -10.084279 -3.6800869 -1.9658284 -6.133595 -2.5918753 5.0524983 -5.93873 1.9121785 -6.364086 0.3872049 6.6187367 2.4667373 -2.2437088 -1.1816301 -0.5359811 0.7989539 0.1884594 3.8293934 -2.6580849 1.1476098 -7.720253 -5.302484 1.2226009 -0.898444 -3.9938657 5.1454463 -0.096659705 -0.9585305 1.5423658 6.209899 2.8477218 1.5500853 2.622447 -2.3678722 1.0991151 3.4014213 -4.847228 1.3761626 -5.0910335 0.26790404 -5.1981645 -6.603859 4.111188 -5.7959285 0.46159384 1.3993922 2.2199926 0.038442004 3.5628994 2.3684669 0.36926204 -0.6029633 6.501373 4.687882 -2.1197352 4.891098 3.7784584 1.0884798 -3.695208 -6.265172 -5.0447145 -2.0523539 4.684864 4.8164563 -4.307664 -1.0710989 1.4246222 3.9371548 -0.6265666 -0.8640623 -0.49463093 6.210546 -2.3067145 1.3117081 -3.8105862 3.7433765 -0.4465489 -0.09392179 2.1833565	Indigoidine is a member of the class of pyridone that is a dimeric blue pigment biosynthesised from L-glutamine. It has a role as a bacterial metabolite and a biological pigment. It is a pyridone, a ring assembly, a dicarboximide and an enamine. It derives from a L-glutamine.
86289508	-4.5658755 8.84278 -3.8157167 -3.775166 -6.6433835 -16.218857 -8.040674 -3.119111 9.452002 3.5464096 11.027596 -11.53501 -2.5658867 24.409084 9.969479 -1.6600115 14.947418 -3.3156996 -29.999527 12.828059 -3.193845 -16.236048 -2.6672344 -4.5069127 -7.2751336 -3.6742582 -2.6155872 18.245518 -3.2974482 -8.5994 2.324669 -4.251409 4.3792863 13.29148 11.484862 6.601319 -5.8853097 10.999198 0.10667269 -1.8589427 -3.4314482 8.363001 -1.7604516 -14.442547 4.004782 -9.813881 5.200475 -5.0184836 3.4032981 14.041789 10.78706 -7.503607 8.150414 6.556578 5.348749 6.8351197 -9.986637 -1.1789759 -8.135394 -4.3647985 1.085928 -5.899134 -7.4591107 12.014644 -5.3489623 -5.0770893 6.325422 11.083697 0.8561607 3.4913552 -0.6727847 0.640533 -9.675236 3.7409859 0.44283456 -6.94521 -17.516953 20.09571 10.811394 18.885176 -6.401575 -8.953432 -1.7461824 6.6874566 3.7609193 -5.7196856 -0.6235527 -5.59667 18.741108 -8.129977 -5.761299 -0.62160265 0.51510555 2.2815022 -1.1140279 4.8666835 6.8258367 4.573501 -1.8513763 -3.411548 2.907086 -14.430485 -16.344162 -3.186773 11.103695 4.8536706 2.1033216 -15.628809 -1.3302994 5.2796702 -8.659475 0.68786806 -4.9549303 -2.7495039 17.05617 -4.937313 1.0300772 -0.053243868 7.201751 7.5749087 7.945287 1.1394048 -9.855076 -3.3148866 12.784001 -20.725452 17.205517 4.4585013 -10.734618 8.856126 4.729159 2.2913764 -17.439236 10.278041 22.241837 9.831671 2.7897508 0.07991648 13.047948 20.757555 -8.985239 -4.302006 -10.430274 2.1235142 16.63385 -11.492562 -8.891605 7.794858 -11.733402 -0.28831154 10.1049 -0.022016393 -24.288855 7.206712 -4.2922273 6.2446566 15.105365 6.484807 9.489434 -11.76825 -13.44096 3.3516786 -6.3519273 -2.9976542 11.523273 -6.9679832 25.59549 12.2943125 -16.240395 -5.675268 6.7614565 11.618342 8.936472 -2.2140925 -1.1987274 -3.6792364 10.370417 10.463963 -4.1558404 2.06514 -1.7974195 -0.015301809 -14.900922 -5.504072 4.4509993 -7.2302437 -13.771287 8.283141 2.7342472 1.9736918 6.5363503 2.3116064 4.4168687 0.321144 -1.4206266 -0.8626037 9.552755 -7.189592 1.5820534 1.2729117 0.59463006 -7.849874 4.301294 13.60539 2.9611218 3.501753 1.849118 -0.9289399 8.392101 9.163221 -1.730336 4.7545156 -3.502937 -6.4433913 1.9666862 2.7891974 -1.2822206 7.9370217 2.4163525 -1.8417784 2.911121 -10.2021885 -3.8993664 4.6988664 -9.033798 -8.275527 5.4921823 -1.6117504 6.2063193 -5.511561 7.7096434 13.056079 3.324573 -6.64153 -2.941082 2.3194466 1.9283156 -2.233657 -6.661014 -8.050318 -2.791654 -3.7475786 -6.987777 -0.3755709 1.3734375 -5.188522 5.018115 -1.4027301 -3.5506542 -5.746597 3.2500305 4.0537105 0.97745115 1.3334619 -1.4540077 3.8427742 2.0691454 -8.910072 3.7747025 -2.6508799 -7.852913 -9.715453 -7.657402 5.0869193 -4.523275 -1.3641093 0.7666631 3.5826283 1.4704021 0.82907015 6.7495646 -6.958807 1.5272707 14.199919 15.380378 -1.0948296 4.3023753 6.0653486 5.096652 -1.4440633 -17.597836 -8.659159 -9.927427 12.599868 10.101328 -10.535696 0.5794308 0.44781685 12.348949 -0.63698995 2.4033988 -2.138851 21.462593 -4.848836 1.0180893 -14.289929 1.3486941 -3.5505178 4.2046976 12.953594	8-demethyl-8-(2,3,4-O-trimethyl-alpha-L-rhamnosyl)tetracenomycin C is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a member of tetracenequinones, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.
5362833	1.4074471 3.619854 1.4390923 -2.868915 -1.3143147 -1.8331455 -3.197235 -0.27577037 -3.9230833 4.0361094 5.4267077 -2.4196696 2.2248282 2.019152 1.4248368 -1.4656111 2.8824508 2.9753234 -5.1776376 1.1813096 0.26351768 -0.34734648 0.21563882 -3.6805046 -2.7829933 2.1860323 0.8366365 5.9647255 -1.6999242 -2.9164774 0.52041876 -2.510748 -1.7533755 2.1391735 6.8640766 2.9329846 -0.39662215 3.4629135 -0.1775056 1.3525329 1.0777301 -3.6140888 -0.7428314 -1.0244639 -3.0150666 1.63441 0.054062627 1.2513244 -0.61859375 1.9939647 2.90186 1.7816498 3.3721428 1.8947415 0.49535316 -2.5405538 -1.5893792 0.88586736 0.03131017 -2.612537 0.12918106 -3.3885555 -0.9130391 5.1821017 1.9090142 -0.04486698 0.8872453 -0.5705998 2.1640744 -4.16256 1.6768864 -0.5871743 -1.5042567 0.29126623 -0.05393804 1.146354 -1.609835 4.3912926 2.0976703 0.085498706 -0.8386748 1.2833414 0.9370996 4.157374 0.6259735 0.35411304 -0.358755 -1.0027274 5.3771973 -4.037068 1.3435978 1.0475632 4.268466 -1.7642921 -0.87951726 -0.20206553 -0.55864257 1.6317949 0.9725785 1.3808249 1.7656093 0.14773558 -2.6634996 0.020301808 -2.7822235 2.8245463 -0.23321071 0.46952212 2.2848227 2.9175746 -2.0664036 0.53379965 -4.915102 -3.2050824 -0.18170644 0.5903554 -3.838099 3.2393706 2.5390818 4.05518 5.71529 0.2504544 2.2404504 1.1226172 4.267316 -8.554086 3.9964738 5.968013 -2.5148375 5.071886 3.637664 -3.2459118 -2.3004532 1.145733 3.7357557 -1.3779302 1.8084652 0.19589075 5.492796 2.5470898 -2.116966 0.56979954 1.5948759 1.7391376 3.7222347 -6.784879 -1.8498892 4.1053424 -4.539945 -0.5660593 -1.1803093 -1.1596197 -5.4637675 1.4961435 -0.49052018 0.34380263 0.08411029 3.9102812 6.7298303 -1.8315568 -4.8730135 2.8578212 -0.8595191 -2.25329 3.912907 0.89663804 1.1450953 4.4406486 -1.884502 2.490925 0.8002131 3.7369056 0.033962786 1.5111705 -0.82149357 0.85665035 4.6503706 1.6545236 -2.4785223 -1.3383422 -0.6538447 1.4158297 -1.970684 -0.3055101 2.7730682 0.47984463 -1.1710083 -0.6094142 1.3477235 2.409014 0.11573669 4.9176917 0.25089794 -0.63212657 1.8646461 2.8056161 3.006367 0.8454883 2.540432 1.9570467 1.1714237 1.2086272 1.1704714 0.15075488 1.4548097 -2.2122014 -0.073758416 -2.7502851 1.3740147 -1.1117786 -1.6417607 1.6199521 3.0156472 -4.348421 1.4367805 -1.8126696 0.99433017 -2.4740345 2.7565606 -1.940151 -1.0537224 3.915319 -2.302714 2.1093276 -6.495182 1.6848325 -3.4113235 -0.6873502 -1.5066953 1.7463374 2.541271 0.38134852 0.5266512 -2.074647 1.115597 -0.34270677 3.634185 -1.7055216 -3.8140864 -3.3079355 -2.0625374 -1.001428 0.81060445 -1.1590955 -0.04060864 2.805936 -1.2148514 0.2547136 -1.7283354 5.7470703 3.5879002 0.87862325 -0.42472124 0.830428 2.6350248 -2.962688 4.218375 -1.3712732 -4.1059074 -2.5324802 1.2447016 -2.2463806 -2.6823616 -1.572101 0.8407488 0.8608518 3.1290557 -0.90781575 3.685462 -1.1781799 -1.9540098 -1.5310196 -0.7176705 0.8013443 -0.5841941 6.111391 -0.08277277 1.1064229 3.5502043 -2.1689227 -3.2473783 3.545957 -1.6838748 0.8458965 3.3301811 3.1833355 0.08214313 -2.1172214 3.538793 4.3677053 1.2072085 0.84699833 2.3501968 -0.7170001 2.1770828 -0.40212652 1.0009637 1.0650048 0.36647138 0.94750905	(2E,6Z)-nona-2,6-dien-1-ol is a primary allylic alcohol that is (2E,6Z)-nona-2,6-diene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a flavouring agent, a plant metabolite and a fragrance. It is an alkenyl alcohol, a volatile organic compound, a primary allylic alcohol and a medium-chain primary fatty alcohol.
86289416	7.1404433 7.226346 -1.6230677 -6.309092 -5.9741006 -8.7204685 -7.985142 0.56508374 -0.7107573 9.867264 8.045612 -10.945651 -0.46435001 10.701843 1.2484231 -0.4917804 7.9374185 -3.2394643 -11.528204 7.1078873 -12.17806 -10.198652 -9.583549 -5.9361453 -11.80369 4.4213862 1.6437857 19.762146 -3.7073872 -9.459192 2.1225522 0.15168187 -4.0835004 9.027178 14.808255 2.1028357 -3.9561107 7.9241185 -8.434646 3.9597251 -5.8826275 -0.069034636 11.089983 -1.9255313 -5.3148365 -4.694392 3.8397787 -0.1290065 -1.7709246 9.504787 8.964471 -3.2712493 7.50562 0.13298646 4.8364906 4.742342 4.3086843 5.899696 -2.2724433 -1.3446935 5.0084395 -13.081023 -0.9807322 16.388721 -3.4297361 -1.0535576 3.7852523 3.4982371 3.8622177 -3.8957326 -5.465414 5.298999 -9.061497 -0.31584722 2.5883505 -5.6857233 -4.7957783 12.040636 4.357915 6.791303 -5.993508 -1.2318388 -0.33866453 11.0351925 4.75746 -9.898417 6.5387735 -2.6712735 19.001387 -7.356127 3.7380567 -1.8229818 -1.6200737 2.7773798 -2.0801086 8.037637 -1.5128237 2.1028438 -3.530483 0.528528 1.8791475 -8.559629 -10.3040285 -0.41305363 1.8832308 4.8521705 -9.604447 -7.902368 -6.558699 11.2625065 -10.63288 0.68754154 -0.009307258 -0.21263304 5.621284 -5.4337626 -1.042848 2.5060863 8.043154 10.830366 7.3387704 4.7997017 -5.050809 -2.2036698 8.410057 -16.264341 14.152906 9.542698 -5.1612415 10.024581 10.908002 -0.2845019 -12.013441 3.6448164 10.043263 1.3986167 4.736272 5.865515 14.039168 6.427207 -9.857197 1.3382117 -0.2826466 6.920222 4.154327 -12.541105 -6.2949586 7.009544 -7.2817483 1.9771299 -4.2531524 -3.984996 -10.477809 4.394377 4.668035 -2.5872154 6.8574767 8.704495 11.549057 -3.9706597 -11.046384 2.5717752 -8.153499 -8.721882 -10.18104 -2.110083 10.32203 4.3761797 -6.3654456 0.7148781 0.0057407953 9.265038 -0.39592746 3.7775202 -4.41493 -4.00512 4.6796174 13.302957 -8.139507 -5.4443846 -0.93756497 7.687072 -8.630156 1.0395513 9.082502 1.8107176 -2.4795349 1.40644 5.587043 8.28643 7.9357643 12.494355 4.9147863 -7.7341833 3.7617311 0.5906155 7.7720804 3.789837 3.6871982 4.518076 2.369483 0.51615936 9.2487755 9.613706 5.7619467 4.854591 3.5101576 0.09293863 2.4165723 6.795162 -0.08756378 -4.5481906 -5.4385586 -7.9464173 0.6310183 4.834219 -0.68860054 -4.664398 1.88419 -0.5484454 3.8296645 -4.353964 -6.4743824 2.2583046 -5.8553443 -6.245874 -6.4061813 2.875343 -3.3448298 10.091222 1.0158879 0.30655384 3.0709102 -4.897868 6.039837 3.2356162 8.4061775 0.88630664 -1.8577666 -8.399686 -7.031381 -0.83271617 -0.7323654 1.0093259 -3.1379333 1.0173107 -1.4104743 3.9149964 -4.567129 -4.209497 5.56836 1.755944 -2.2519486 3.7523112 0.06450094 6.373776 8.153852 -5.139294 -0.46464443 3.0865343 -4.746183 0.98749834 -5.892436 -0.9568227 -2.963629 -1.8782585 1.95682 -4.3038816 8.374298 -3.1273346 -2.3010151 -4.7484126 -4.995834 7.57413 10.556633 -0.2299676 -2.1764379 -3.386287 0.98996216 -8.45843 -12.637937 -2.4147992 -0.7075151 2.6716244 5.677053 -6.4618206 -11.579683 -3.0518408 12.38902 5.374168 6.7802134 0.87068313 16.357084 -4.1924543 -4.3441787 -16.107395 0.525901 -3.044458 2.0543704 6.5621047	(24S)-24-hydroxycholesterol 3-hexanoate is a sterol ester that is the 3-hexanoyl derivative of (24S)-24-hydroxycholesterol. It is a (24S)-24-hydroxycholesterol ester and a hexanoate ester.
17592	1.7306716 2.3898277 -1.893687 -3.6256838 -1.3136101 -0.70568335 -2.0597486 2.636 0.6271587 0.22563004 5.0244703 -4.487153 2.2373834 6.4645967 2.2086585 -2.2397554 3.449892 -2.6214607 -6.3311753 3.0334651 -1.3094721 -3.4414914 -0.51479197 -2.5860608 -1.0030442 -0.5468269 1.0163951 4.9312563 -2.330639 -4.9448657 1.0682805 -0.070558466 1.7773193 5.7091613 0.5482044 5.3872538 -0.0056747347 3.8302426 0.3661388 0.080204725 -0.11760937 3.2345626 0.76704425 -5.4730453 0.430423 -0.9864226 4.697579 -1.948804 2.2359507 4.1359367 4.111358 -2.2778714 1.3829288 3.5523157 1.652034 -0.17367679 0.19701228 -2.3986857 -1.6113886 0.12466556 -0.19688827 -0.23572928 0.06161928 0.88474846 -2.7375474 0.9568434 0.028627764 2.2915773 0.018735051 0.8928752 1.8295985 1.6993791 -3.5765948 -1.219741 -2.3088949 -0.8509644 -4.6443534 2.0560083 5.4389453 5.0727477 -0.2044307 -1.8813145 0.6647814 2.611525 0.29055297 -1.8898622 -0.49044073 -0.6779914 3.8920984 -1.9085827 -3.8178484 -0.11401269 0.035933107 2.4716146 0.7969462 2.0929577 2.7566283 1.6512398 -1.3777802 1.0532602 -0.75318485 -5.8581867 -3.3675327 -0.3400525 0.65356016 -0.19455293 -0.36867642 -5.9115977 1.4126453 1.7235304 -2.2684586 -0.8679936 -2.8168073 -1.2414373 2.0938547 -1.9673674 2.8196995 1.4340891 -0.35848665 2.5420947 2.0177224 0.14966081 -1.0377043 -3.033126 4.032488 -6.0786514 5.5613985 0.37796092 -0.43270543 2.900643 3.070508 0.46992964 -5.680488 2.018653 3.3682394 1.6581093 -0.5856638 0.07284327 4.816156 5.974818 -2.1978965 -2.3020759 -4.307973 0.93147933 5.488798 -6.3007236 -1.5218058 2.352971 -3.4667888 0.8818068 1.7719022 -0.96813416 -7.826068 1.3874464 0.1782203 -0.48041114 2.074206 1.4793046 0.92201674 -4.614525 -3.4546955 -0.61438906 -4.183048 -2.055675 3.4152565 -1.7813238 3.6194963 6.176666 -2.8469152 -1.0097117 -0.10024707 1.0457908 3.9081082 0.0004950557 0.33512673 -2.5592868 4.1046753 4.559177 -1.8185132 -0.40675488 2.9957674 0.95787567 -1.9584606 0.40445632 0.69807136 -0.36166406 -5.006853 2.6012962 -0.98533845 1.6519431 3.352413 0.24852502 -0.45900518 -1.436574 -1.7009394 -2.4487584 -0.5035794 -1.8928308 0.45668095 -0.58924454 -1.0861486 -2.6580932 1.2409279 2.4155326 -2.6132677 0.09508292 -0.4096012 -0.3442182 3.1380048 2.7617362 -1.516081 3.4336445 0.82399976 1.3783903 1.9184874 0.62767446 -1.506821 3.75065 0.7585872 -1.022134 0.82738924 -2.976769 -5.3590565 -0.9105024 -4.166389 -0.81786007 5.7737703 -1.1213148 0.0018410217 -2.6216888 2.3322175 7.0122313 -1.0793629 -3.4162247 -1.0212665 0.8822499 -1.0499461 0.27683172 0.7573639 0.3678036 2.401881 -0.86804813 -0.23498634 -0.990643 -1.6844459 -2.21428 2.5022147 0.83299774 -3.0388973 1.2154124 -0.80765736 3.4913962 3.6086218 -1.577426 -2.689288 0.076640986 1.5478593 -1.0810071 1.2269655 -3.8364444 0.88708496 -1.0669407 -3.0016873 1.2625414 -4.8916883 1.5889454 -0.6540302 -0.039473638 -0.56707 2.0585046 1.1403763 -1.5864718 2.0982854 3.7090776 3.79342 -6.165445 2.2410204 3.432879 1.1485224 -0.42156136 -5.5634985 -3.710456 -3.481469 3.768285 3.2471995 -2.1123362 1.910223 1.2387797 3.4455757 -0.36807132 2.4343495 0.7629831 4.316011 -3.7588878 -0.48428953 -4.7293077 -0.7516281 1.7646377 -1.3056653 2.365169	3,4,5-trimethylphenyl methylcarbamate is a carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 3,4,5-trimethylphenol.
51041530	1.3173975 5.762444 -4.087737 -4.1648293 -3.411301 -6.275401 -7.0691867 1.3575362 2.7737627 3.385051 9.369398 -10.27892 0.8609102 15.187321 5.092036 -1.439447 10.04778 0.24436516 -15.345255 5.403512 -1.400472 -11.358985 -2.4634447 -3.9773107 -2.8951952 -1.8784518 -0.7155933 12.986899 -2.5147285 -6.2328873 1.8942288 -2.9155436 2.7631927 7.6418586 5.174587 5.7405987 -0.63069034 5.345535 -0.8884789 -0.61899054 -2.6537414 2.5247452 3.8454227 -9.217368 0.502511 -3.8714402 5.4628143 -4.6708007 1.7827137 6.72132 7.7406683 -3.3469353 4.252945 5.7271824 -0.08039969 4.1296325 -4.263639 -2.2413876 -3.0800018 -2.3478627 0.46053725 -6.398416 -4.017369 7.270539 -0.8126513 -1.7661676 3.4818685 5.2640233 -0.08340341 3.317795 1.4116511 -1.0622754 -4.9487176 -0.10792406 -0.09011745 -4.0094275 -8.236178 13.137877 9.559724 9.218894 -1.9375503 -4.950249 0.563619 5.519065 0.7565235 -3.6495752 0.71233916 -3.7694204 14.479124 -5.961797 -1.7557636 -1.7617346 -0.17087309 -0.40942287 -1.3564186 5.2341843 3.4483984 3.1104968 -3.101176 -0.80901814 1.7344251 -11.24166 -10.707961 -3.3030443 5.1914024 3.7105975 -1.0437144 -7.7352386 0.012177695 2.789092 -5.981368 0.28100622 -2.8749413 -2.0634487 8.485618 -2.929466 0.135436 -0.70295286 4.175193 7.656646 5.3958178 0.6766816 -5.202949 -2.772916 7.7282267 -11.350819 9.707416 4.820095 -4.2784953 6.1330085 4.8008347 1.9136312 -10.836217 2.167187 13.793381 6.1229777 2.0173416 0.8358659 8.852048 11.133603 -4.920449 -1.1933448 -5.47481 2.9653049 7.4275365 -9.057152 -5.1563015 2.881024 -6.585238 -0.1674834 3.6221912 -2.231519 -15.434064 3.9880047 -1.5351677 0.9566777 7.837908 4.0217104 3.0649323 -6.6986265 -6.361558 3.005031 -3.78385 -4.4217553 3.7747865 -3.8315773 12.943998 6.777243 -6.6800194 -3.4088354 2.2770646 6.935346 5.48968 -0.2474584 -2.0947292 -2.1357996 5.4665084 6.522268 -3.8077965 2.0698133 1.9524965 -0.08366976 -11.081896 -3.903468 3.6895828 -2.0154755 -8.656077 6.245273 1.1274991 3.5942492 5.021273 3.999111 1.8112957 -1.6440251 -2.7792819 -1.3217552 5.6592956 -2.7859688 0.72461087 0.35462108 -0.18268327 -5.7831535 1.8801337 6.331289 0.4396682 1.5926139 2.0367675 -2.298465 5.4921207 4.8516927 -1.1436663 4.8798676 0.64249164 -3.7681043 2.9300425 0.9720503 -2.2803628 2.2490237 0.9927593 -1.1325653 3.0148551 -5.868156 -5.2435327 1.5970914 -6.6283946 -4.31311 5.5000753 -1.7723436 2.316392 -4.3396072 5.949433 7.6190104 2.972874 -4.9082155 -0.38225678 2.1704714 0.06165368 0.20467976 -2.0353303 -4.748217 -2.0300412 -4.647692 -6.3591533 1.4748112 0.28640905 -4.1277018 3.906929 1.9046439 -2.871359 -1.4113941 2.1013432 4.6148896 1.1204557 0.4865338 -2.4212484 0.006086692 3.4727416 -3.619382 2.2149377 -4.863749 -1.5975963 -5.475497 -5.379245 3.0736456 -5.2826037 -0.24799833 0.22637057 0.69314116 1.5878768 1.8978285 3.8145747 -3.6125047 0.27935332 11.506976 7.8274274 -3.0785778 1.9929081 5.47166 0.8820868 -3.5497699 -12.969258 -4.8415565 -5.1552258 7.0096984 5.908582 -5.330377 -0.5432228 0.016679212 7.421978 1.5939413 2.7595687 1.5534292 11.193197 -1.4608907 0.11430846 -9.91989 3.725766 -2.158227 1.5904576 7.695593	Comazaphilone B is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of isochromenes and a member of catechols.
46878538	1.4888356 1.7846875 -1.6159686 1.3957283 -1.4326956 0.10771539 -6.721533 -1.8085196 -2.4936302 4.284244 1.5997285 -1.2914145 4.5950136 -1.377433 -2.0953724 -5.0154057 3.2190406 2.2988534 -9.025772 1.9315022 3.6391845 2.2724519 -1.8719913 -3.3916514 -2.2515178 1.1361367 -1.6494349 4.0831285 -3.2960336 -7.5322804 -0.5942623 -0.85019934 -1.8659434 5.61102 5.2656546 -1.3176774 -1.8652486 4.1351123 3.0539873 -1.4221214 -0.6522628 -1.8343937 0.37037706 -1.6521348 -5.2970524 -1.8598701 -0.26079184 0.080248386 -2.6198716 -1.204312 4.7050524 0.9790524 1.8364315 4.1015263 -2.3098116 -0.49174425 1.8287247 -1.4536511 -0.42778808 -3.4056196 -1.7363397 -3.785564 -0.08846516 6.3663716 0.5334065 2.1719537 1.673759 -1.768861 -0.23517549 1.6528544 2.7190738 2.790035 -3.6261723 0.15771443 -4.583135 1.8253816 -1.3140116 0.32455865 1.5412701 5.2167315 -0.21644548 0.27274677 -1.4616129 10.625952 -2.408392 -2.209534 1.5501662 0.15509671 3.4987988 -0.6919574 -0.35460895 -2.615448 -1.7925069 -0.036497325 -0.32807297 0.77634716 1.0870315 -2.869368 0.33604848 2.7043145 3.3197973 2.2644799 -0.33269462 0.5963417 -3.1027865 2.4761784 2.5937257 -0.35613337 -2.4184065 4.2554755 -1.5510005 0.33519816 -2.892449 -4.090549 1.4122949 2.8251727 -0.9721754 2.9383786 1.7300227 2.8015754 2.9507904 -3.3493004 0.99951303 0.09025113 2.0083356 -3.017839 4.364851 3.2356875 1.3803449 2.9637127 2.7029483 -4.786749 -0.79001343 0.4035247 1.8737167 -2.0611231 0.2617685 0.43419027 2.9099207 0.9366052 0.46383232 0.36566105 5.681159 -0.11729119 2.8108566 -1.6070997 -5.6407585 3.9174588 -2.9824545 -0.98884636 -0.5584937 -2.8657298 0.23551369 1.2314236 1.920332 0.966481 -2.6102393 4.478019 0.771926 2.6558197 -1.6205372 0.8201884 0.62944824 0.112923995 1.2780025 -2.2411504 2.9648623 3.4236479 -0.1554329 -0.840103 -2.3769326 3.655284 1.6000316 -3.0489323 2.497271 -1.5415028 5.333519 -1.0555831 -4.3549643 -3.4216356 -0.14801054 1.1439731 0.9984453 -0.69107795 1.5851223 2.6841524 -4.3316684 0.60432017 2.6010349 2.276851 5.758826 2.5274236 -2.6252623 -1.455011 -0.119766496 0.8530284 1.5608251 2.817031 5.952764 -1.4865963 0.9655555 -0.4062633 0.5548917 -0.77852196 1.2756089 -1.868955 -0.434707 -1.3744998 1.767276 -1.3817011 -1.4024501 4.906291 2.1170526 -2.1649406 4.727915 2.0303092 -1.5023962 3.2467248 4.12996 1.202427 0.8936345 -0.5934199 -0.24757938 -0.39839607 -3.9277482 3.1216328 -1.942755 -2.7923682 -2.1130745 3.980744 -0.37230346 3.6259606 -1.9935548 -0.15277836 0.41907817 1.7885375 2.5449789 -0.024424322 -2.7452426 -2.6839385 3.0782294 -2.5656686 1.3488039 -1.1279066 -2.6189203 -1.1310365 2.4621105 -2.4626114 -2.8390088 1.6867031 0.7351654 -0.40982226 2.7558217 2.6121502 2.1629794 0.7686966 3.5369205 -2.670522 -0.45371264 -3.6999404 0.31960636 0.10023009 -2.5955436 -4.030152 2.561162 -1.7318656 3.5342505 1.0460975 2.7769651 -2.5463302 -1.3441026 -1.3372427 0.9614046 7.2962866 3.7430892 -0.07424177 0.45160252 6.315432 1.1398067 -2.5899763 -2.9313889 -3.7734115 -3.3273106 -0.37850922 2.248749 2.7568429 -1.4275852 -2.2727826 1.292473 1.1525313 3.6037908 3.361085 5.1943393 -0.92448413 1.8641512 -3.1583753 0.8240033 2.953507 2.392788 2.730722	Agrocybin is a triyne amide produced by the Brazilian fungus Agrocybe perfecta (Basidiomycota). It has a role as a metabolite. It is a triyne, a ynamide and a primary carboxamide.
6558437	1.0328867 1.9136769 -1.415185 0.23421924 -2.5321531 -1.483965 -0.61320233 -0.8469221 -0.8445894 0.006048307 -0.31578654 -0.7050986 -0.8144277 0.10356748 -1.4970593 2.4449377 2.5187495 1.3662952 -0.6959299 3.0219932 -3.2085106 -0.44419503 -0.64746606 -3.337294 -1.4996111 1.163397 -0.20926891 1.1230217 -1.2086179 1.4226543 -0.03541948 1.6167858 2.809781 3.002573 2.0373502 0.5743154 -1.1084216 -0.36310476 0.33442456 0.709465 -1.2857003 1.3283259 -0.013765529 0.32970822 0.47205195 0.3745708 -0.036961794 -0.048826277 -0.39350045 0.8330324 0.16244817 -0.62893885 0.24811146 0.80970865 0.51694393 1.5847657 0.57181793 1.3013246 -2.378798 -0.014552988 0.40471858 0.023380212 0.5287776 2.7950995 -1.7412788 -0.1447251 -0.48045546 2.8111932 0.48641622 -1.6943688 -0.07217578 4.257774 -2.4301324 -3.3753586 1.081395 -2.9892755 -1.8488053 2.3934257 3.0822864 1.5837934 -0.9633425 -2.922234 -0.17297134 2.7726488 2.7653859 -2.0787518 0.31930053 0.3629917 3.730667 -1.7493155 0.22904722 -0.3582187 -1.7172346 2.6336567 -2.307253 2.4016051 -1.8994942 -1.2806059 -1.3904126 -0.70331115 1.7514881 -3.6442106 -2.998652 -1.772799 3.5958996 -0.59596 -2.2007205 -1.2841616 -1.8634586 3.3713582 -0.46630567 -1.0232282 -0.37028196 0.16727763 2.9483316 -4.355095 0.14865695 1.2335607 1.9063181 1.888083 -0.26877534 0.15668812 -3.9217288 -2.494024 3.9622262 -3.3370237 5.562774 1.7635158 -0.396876 2.6519105 1.287333 0.15856256 -4.9607534 3.274258 5.4393945 0.9218887 2.4206934 0.2076811 3.4415162 2.7852967 -1.2490425 -1.910403 1.5953013 4.0038257 2.1496775 -1.6759083 -1.6318499 3.5353107 -1.2173991 1.7150345 -1.1214201 0.88285744 -2.2100208 -1.3992579 0.1486812 -1.2829788 4.4774027 0.4980156 2.2566206 -2.6964464 -3.2619798 -0.28883997 -4.520894 -0.10879293 -1.3689955 -2.8638225 5.0234013 1.737746 -0.85628563 -1.1127276 -1.940403 0.21559407 2.1944697 -1.1474955 0.74185324 -0.29159957 0.49976766 3.9133143 -0.52655673 1.5536644 0.38862202 -0.019383386 -2.5919445 0.54113716 3.5841067 -1.8926141 0.17578194 -0.32646397 0.7539399 0.11284963 4.557049 2.2666698 2.4305017 -1.9601238 -2.5157132 0.8403876 1.9639449 -0.19791959 -0.4337524 -0.5760234 0.6399301 -0.6613931 2.1341598 2.1924841 0.028510455 1.8908886 1.101852 0.6369409 -1.0728899 2.651792 1.7777752 0.94798976 0.5817983 0.32008952 4.9168715 1.2448292 -0.162854 -3.3859453 -1.4040393 0.45758793 2.519325 -1.7518649 -2.121502 -1.1007321 -2.2066095 -2.688431 -0.18975851 -0.5680649 -1.4453017 0.51037925 -2.064871 0.4709157 0.5023381 -0.6658722 0.51022583 1.6473765 0.61180544 1.6532058 -0.1050644 -0.5362297 1.1747445 -3.7060275 -2.763308 1.1309633 -1.9181162 -1.7538648 1.7387866 1.8366576 -1.1720697 0.5379775 3.3081303 1.3827971 -0.4438931 0.9317943 -1.5768158 2.0305238 3.6927888 -5.248886 1.2655343 -0.90877813 -4.3287487 -0.5037557 -2.278462 1.0936995 -4.6114793 -1.5639908 0.41891226 -0.4071929 3.2791257 0.5946025 -0.7524102 1.1858078 -0.20783237 1.5558748 2.476854 -1.6850343 -1.3883749 -1.7726831 -2.5395827 -1.1265591 -3.518631 -1.5045491 -1.1864455 0.045903224 0.5057127 -3.4421537 -1.2197422 0.022554912 2.470015 -0.72892815 2.030292 -3.8019476 3.8771605 -0.74962616 -0.78205246 -3.1032524 0.6195835 -2.3800359 1.7137144 0.8884336	(R)-piperazine-2-carboxylic acid is a piperazine-2-carboxylic acid having (R)-configuration. It is a conjugate acid of a (R)-piperazine-2-carboxylate. It is an enantiomer of a (S)-piperazine-2-carboxylic acid. It is a tautomer of a (R)-piperazine-2-carboxylic acid zwitterion.
146026592	6.6290913 21.590694 -4.4842296 -33.27252 3.6772277 -39.10897 -19.113836 14.593493 -20.955076 12.715423 18.285868 -36.937115 -0.673474 -12.138303 -9.13342 -15.24593 6.051898 -1.838906 -28.872099 17.942377 -28.484821 -9.823372 -23.95946 -31.069878 -13.509567 12.24072 16.104311 26.603373 -20.99852 -26.289509 3.0287719 -6.6607604 -0.7352963 27.312746 17.362457 6.2904205 -8.056854 16.181448 4.6126814 30.43391 -16.126638 -6.302044 -1.4726107 5.765392 -38.928036 -4.2282662 -0.77299064 4.068345 -11.935557 20.2412 18.477425 7.548435 1.978057 12.983425 17.225977 -3.707246 13.119838 4.5653725 -10.984878 -12.142525 2.0637212 -18.433651 24.267704 20.389874 -20.428164 15.929594 13.719849 13.100057 -0.7944747 6.34019 4.3294373 21.908411 -31.991875 -0.15780488 -14.433453 -4.6400933 -17.962782 1.5186172 9.92605 31.761744 -35.590866 -20.044313 -18.31085 34.411194 21.272015 -20.389923 6.399597 15.31773 32.51437 -4.4605656 -4.3505626 5.4080353 -11.630464 19.317966 -9.708933 6.0353823 -4.959946 -8.861067 -13.637268 12.759595 10.487405 6.1104083 -23.416973 -13.285842 5.6888766 -11.315262 -8.691546 -5.0522213 -7.5507817 32.915257 -23.657234 -10.390793 -18.51013 12.224901 17.43873 -20.05844 8.926662 17.60586 16.375378 27.046658 11.915259 -1.273596 -20.065407 0.84735113 16.624336 -32.443134 45.017063 39.753628 3.8862998 15.75704 42.40901 1.8318814 -27.826767 35.83432 25.680353 -11.220361 -3.9268608 -0.34249687 46.527336 5.679334 -5.204767 -15.028448 16.882412 26.49267 34.435986 -36.390602 -12.865803 33.29129 -33.097984 2.1430786 9.959396 3.2908673 -10.23876 4.516754 -5.8875165 -3.236642 25.721603 19.438925 31.591963 -13.247788 -40.79203 -0.9890333 -23.859272 -26.581173 6.247304 -32.467396 48.275734 16.924389 -17.971321 -2.1062076 -19.280052 14.654787 12.167433 2.7016768 0.4780085 -16.588226 35.83988 38.64707 -43.39578 -46.94791 24.954285 -4.0083823 -17.68933 9.157788 27.882795 10.438997 -7.848416 0.35552016 15.122655 28.237644 41.812157 27.192848 10.018065 -18.137367 -22.806248 7.915943 10.111788 9.386375 11.289897 -3.9127848 -10.855595 -23.253872 8.757072 21.141012 -1.0684783 -4.669114 21.513037 18.876795 16.228176 25.754135 5.377159 2.0510216 4.1150093 -7.585642 14.166386 16.277235 -24.165861 -8.163808 9.6694975 4.1975574 10.597404 1.915302 -18.02835 4.505808 -37.775967 1.9784275 -13.13842 -2.6941988 -29.83632 22.189295 -8.228345 0.55718344 -30.40342 -9.826622 14.330924 21.009317 21.303219 0.61555105 1.3675745 2.5160072 15.150104 -2.640468 -9.67376 -3.0511727 0.99512565 -16.359726 4.8719425 -0.007096112 -16.627821 14.933113 37.19896 11.32594 -0.11808631 17.036617 -11.382942 13.594922 29.257011 -26.202183 6.9170046 -9.590606 3.5669322 -21.89442 -10.020189 -2.6212842 7.278339 0.65219766 8.954153 18.205065 30.76116 -8.034314 -16.669712 1.0468025 12.776942 19.399279 29.424536 -10.611278 -6.747851 -3.038669 -15.1018095 -8.741309 -22.234707 -7.667297 -7.1835265 2.9613516 25.928478 -8.297331 2.1246932 -0.8893857 12.0565195 -11.145131 37.737103 -7.01995 23.134317 -10.668974 -5.706805 -30.78205 7.867837 0.13529862 16.909872 16.091387	Apelin-12 is a 12 amino acid oligopeptide fragment of apelin-13 lacking the terminal L-phenylalanine residue. It has a role as a human metabolite, a neuroprotective agent, a human blood serum metabolite and a biomarker. It is a conjugate base of an apelin-12(3+).
5281757	-2.7864592 6.195524 -0.5377226 -3.399675 0.86915076 -15.576656 -4.7466993 3.0067952 3.569232 2.8992348 4.9419503 -9.665699 -3.2582037 13.2916565 8.182886 -1.2376245 7.859106 -2.255854 -20.753769 8.272205 -5.9593897 -11.452942 -3.8869898 -7.9036303 -1.1491655 0.45518342 0.4655549 9.798068 -1.7450995 -4.144291 0.24429072 -0.7301552 6.1386623 6.6232877 7.9907594 3.0418613 -0.7262742 4.757026 1.1220518 -2.4521582 -5.6655164 2.2585347 -0.24943754 -6.0961156 0.945323 -2.553075 7.9241586 -1.3461494 1.018783 15.014402 8.562048 -0.45182452 6.9018683 3.7250648 3.0197916 2.315462 -8.603401 -2.274149 -4.637397 -1.963464 -1.0128591 -4.902369 -1.3968835 2.6036758 -2.8290772 -0.3592716 2.7012131 4.4631085 -2.4466097 1.593628 2.8107622 0.85369414 -2.6434379 2.4513342 -1.9567994 -7.20413 -11.373511 15.0092125 7.4769926 7.489342 -0.95582885 -7.61529 -1.1804805 -0.2488991 1.7788832 -1.2013499 4.1992927 -1.9678223 12.00564 -5.8120747 -1.3644773 -7.8924007 -1.2540025 0.4209695 1.6867971 -0.30471975 4.65463 2.777636 -5.4701395 -1.2040285 1.8475671 -7.5884356 -12.690678 -2.177976 11.147857 3.1570675 -0.12098886 -2.55269 3.7939258 -2.1029298 -7.3874173 0.45456788 -0.18199122 -1.9414283 13.720693 -9.419704 -0.28405058 -0.6969611 6.946663 10.6848345 7.4845343 0.84775895 -10.573439 -3.6141608 9.599715 -12.859219 9.553501 8.770944 -8.774442 5.084795 2.6251204 3.7115736 -10.75325 5.305829 18.519445 7.142846 0.49181667 -5.7925873 8.131798 12.795619 -5.6017795 -1.6469487 0.25571832 6.9085484 18.331886 -8.410837 -4.0581136 6.2074494 -12.062385 1.2672181 13.019854 -2.2691996 -18.060335 4.096304 -3.9559546 4.1203923 13.058743 4.335754 5.5727286 -10.529595 -8.547032 1.3875138 -3.8731875 -4.7456164 10.108928 -3.793741 22.269188 6.31132 -5.3402576 -5.4678364 1.6691574 5.850157 10.091559 -3.7463856 0.39776617 -1.2001903 7.6798487 4.391752 -4.657422 4.399317 0.87728167 -1.7329912 -12.978247 -3.6956046 3.5007117 -3.5978239 -2.725746 -0.43209255 0.2582112 0.76813364 7.806356 0.46750885 1.0505891 3.361776 -7.7677493 1.7401719 4.8852677 -1.6060679 -1.9930263 -1.3393178 2.3368402 -10.029053 3.9711187 7.8331285 1.2737342 -0.4297446 -2.2429876 -2.1632762 6.0886855 4.926088 -0.47424844 6.545803 -2.5901537 -1.5457706 1.7345616 4.131529 -1.8403125 4.9853687 0.25601763 -7.4756155 0.8897224 -10.423977 -5.323771 1.2286618 -6.900529 -5.648695 4.212769 -2.8617163 3.8190532 -4.4683223 4.9210124 8.9240465 4.675062 0.1946758 -6.1923385 -0.88350093 1.0313838 1.6664933 -3.654769 -5.769705 -1.4441438 -8.411505 -7.2485914 0.51889473 5.7978873 -0.9264558 3.1646898 -2.853468 -3.4876308 1.1798967 3.4021266 7.7533503 0.25600588 2.981482 -0.5785479 2.7029922 3.0940297 -12.695106 -1.7616704 -4.7649026 -3.9562562 -7.025139 -3.8992822 5.782178 -7.813524 -1.5322961 1.8987793 2.3147829 3.5002499 5.819043 3.9201355 -2.0805206 -0.85559213 10.045303 15.7180605 4.192006 4.7580595 2.5278862 4.79438 1.6629331 -8.691758 -8.265927 -4.2903275 6.714449 8.621584 -9.48535 0.1000431 -2.4081492 12.615272 4.229564 0.88910997 -0.936412 14.558359 -1.8910683 3.3891647 -10.6087 3.4169054 -4.012466 5.118749 6.0572577	Genistein 8-C-glucoside is a C-glycosyl compound that is genistein substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glucosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound and a member of 7-hydroxyisoflavones. It derives from a genistein.
44073	-2.2480688 7.9338293 -2.1612332 -2.3601112 2.6027527 -8.357428 -10.369339 1.9440366 -2.2048173 2.316443 9.367211 -6.9508057 -0.94130695 8.038272 1.3078351 1.3690076 3.828307 -1.7034339 -12.069654 7.6458235 -10.902578 -3.9449372 3.1223378 -8.983224 -3.420544 -0.86188143 -0.4035388 6.837129 -0.23401675 -3.1717358 -3.613274 -0.61204535 6.4461255 6.7474356 -2.3307073 6.9407463 6.875045 3.8581586 -0.55389595 1.3025578 -5.70062 -0.39485967 0.5511504 -5.4670568 -3.1342676 -3.3071976 9.072113 -6.114405 -1.4571121 1.4898651 8.74622 3.2938073 6.298869 2.753637 0.18685545 1.6788023 -1.9526259 -5.858321 -6.771965 -1.3237565 2.198341 0.5945765 -0.42047673 0.6426619 -0.11604814 3.0803955 3.962679 2.5701296 1.2607337 3.5318167 0.4907215 2.981413 0.52565944 1.858094 -4.908919 -4.3205023 -2.1154344 5.406356 12.989956 2.730367 5.496222 -6.417342 -0.79782027 -1.8088088 2.7040453 -5.1686387 -1.1611358 1.5709993 9.604782 1.2032185 -5.011484 -9.414579 1.0600917 2.397563 0.59052134 2.422175 5.144875 -2.564666 -7.0379596 2.838249 1.0278622 -2.137986 -3.4219782 -2.4863572 -1.4912572 2.897901 0.02157189 -2.117665 3.5849688 3.1601899 -6.3015976 -3.483421 -1.924455 -2.493026 1.7754962 -4.3256955 -3.2149427 1.5338794 0.6195063 4.3452883 6.174205 -5.5935073 -7.658801 -6.33066 5.8575706 -5.6959586 8.480643 7.887523 -1.0300995 2.619274 3.1415896 -4.092824 -11.498934 5.8168683 6.590276 7.334757 -0.61434585 -8.073404 3.6411126 3.7678921 0.30477208 0.75017184 1.1965139 6.354453 12.069402 -11.6412325 -3.3726768 6.977081 -5.9858704 2.82909 6.2078595 -7.0992565 -8.181993 2.0346205 -0.1906352 0.10927588 7.568489 2.2548041 -0.85609126 -4.1773915 -0.74060297 -1.5891831 -5.3714437 -0.33435643 2.0896935 -5.2988005 12.638775 3.1918721 -6.704816 -6.300413 -0.21547237 -0.11769897 10.814361 -4.0646176 9.133475 -6.1989923 10.029074 0.7396132 -5.5164022 3.188249 8.770335 0.70043266 -6.005153 -3.7926772 6.3957624 1.4314555 -10.134928 3.762362 1.6205261 1.6191674 11.825709 1.5165808 -0.3714351 -5.8492246 -7.787194 -2.8056111 3.6918402 -2.7177694 -3.6301732 0.7248921 -0.42357796 -6.572917 3.4591422 3.3306224 -0.78133875 1.3549381 -2.212303 -3.7124937 7.228492 4.9926 -6.0484166 8.204462 1.4892094 4.9052334 8.34666 1.3004141 -4.9412622 3.1955407 -4.102101 -3.0530555 5.9399343 -8.34051 -9.855572 -5.6554832 -6.2875786 -2.4466414 8.406758 -4.140666 3.7987704 -4.661019 4.7451954 15.863813 2.6054454 -2.6958613 -1.4625198 2.8751323 -3.2553964 3.890547 1.5616243 1.4329427 1.7170987 -5.139011 -2.8324218 6.1919317 -0.18289818 -3.0248742 8.509181 3.113505 -8.88396 2.5087552 1.4758006 10.436807 9.890833 -2.9274805 -11.341514 -1.8240327 5.224836 -7.928929 3.27861 -7.688319 -1.085149 -1.0258815 -3.3113744 2.9754755 -8.576271 -4.022919 -0.24483539 1.4751444 2.493407 4.2220774 5.313232 -1.4868616 5.544026 10.54043 17.07173 -6.7349024 4.9134135 3.8645475 -0.33286357 -2.0341518 -11.70945 -6.089866 -9.128782 6.352162 5.1897264 -2.115917 2.0895038 -5.520543 2.0402727 0.318544 6.69512 4.5171843 7.3808684 -5.762791 6.375108 -5.3797307 0.54008055 5.0026684 3.157741 5.2701693	Acifluorfen is a member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of benzoic acids, an organochlorine compound, an organofluorine compound, an aromatic ether, a monocarboxylic acid and a C-nitro compound.
45266861	-7.8152614 22.272026 10.159081 -6.6797605 -7.2715816 -52.350212 4.0865517 -1.8334455 25.771069 12.291022 4.855794 -13.461925 -22.29995 11.400124 9.808001 -2.6190846 15.64139 -20.735622 -59.743435 31.726652 -16.891823 -45.46457 -31.038832 -15.862882 -18.812176 7.7388964 12.489157 19.725468 2.609805 -19.784864 9.000006 -13.347424 3.7124448 26.08172 40.678883 5.555947 -14.818306 28.300915 1.6299617 2.1642797 -28.672424 14.375143 1.9989481 -0.22616364 -11.020096 -0.100550964 -3.139032 21.310268 -10.797152 51.428127 23.673096 -7.2238703 25.60962 9.524063 34.36729 4.211635 -5.2404003 32.801136 -9.043887 -8.559754 17.077873 -22.01295 7.2461295 24.24502 -19.315382 -2.0745385 19.090563 8.885769 -0.51288843 -16.561033 1.9777747 13.184507 -31.687801 7.188619 -1.175398 -14.063624 -40.570652 27.62039 2.7350547 10.048689 -27.997335 -21.604055 -12.93879 10.391421 18.220829 -12.565093 22.051645 9.568722 26.19338 -4.274438 -1.3038481 -2.443011 -1.8640542 13.7018585 -5.2363873 -0.46354973 21.913626 4.7893643 -7.320076 -11.131188 27.912699 -4.3601913 -37.28421 -7.92226 21.849857 6.100261 -11.295757 7.052782 2.19762 18.331587 -19.400023 10.14496 4.5192056 -4.5187774 39.742245 -24.873274 -13.222409 17.492447 27.304327 21.831802 18.460936 10.955484 -30.683878 -9.656603 22.009033 -45.006355 39.6193 28.801155 -30.40208 21.828695 0.79579866 17.863289 -41.999146 43.372734 56.823833 5.3649044 8.19625 -7.3517637 52.264103 33.762516 -20.255892 -2.9661045 7.762904 16.189735 55.528893 -30.55283 -19.88882 42.586647 -28.38826 4.0297956 13.706868 14.746537 -30.974909 11.69873 7.7633224 13.137543 49.99253 29.530552 51.074814 -13.024401 -47.691322 -2.5855682 -25.28293 -2.8166182 10.894334 -8.754831 71.30506 17.682499 -32.454983 2.528079 18.737566 28.507025 24.989801 -7.8779774 -11.609889 2.3652282 46.234863 42.0392 -12.4571 -8.594199 -25.140465 0.75753343 -29.517405 8.440267 5.8886623 -3.762364 3.9784303 -14.853816 14.65473 0.6559198 22.161697 16.767595 10.059195 11.234398 4.922655 20.210817 14.081053 5.225488 8.659145 4.0591426 0.46781707 1.0577552 15.75031 33.979763 15.551117 -3.7537317 1.3641739 -2.1442356 1.9607385 19.66469 11.624221 -5.9368844 -17.808601 -6.9869156 -7.026072 21.309385 -10.221791 -3.0174 17.52984 -11.508738 -2.4518025 2.909252 -6.2195873 29.598007 -20.737263 -21.451164 -23.726133 16.909271 3.990839 19.070774 2.3742447 8.861279 2.922398 1.0928152 0.41226232 -0.12964076 23.67447 0.62184715 -40.0995 -22.73423 -3.2853465 -0.21274117 -2.3593416 -7.2767887 23.321943 1.3708701 0.031906173 -15.112283 -11.147159 -2.9090059 15.85121 9.588806 -15.263357 16.92436 13.344644 16.650436 4.3579526 -33.978893 -13.671426 9.706129 -16.490385 -19.767502 6.521356 -2.312081 5.1673512 -9.4487295 19.336523 14.268409 29.940588 -12.149429 5.325287 3.930462 -2.5622656 4.930838 40.77921 36.700214 -7.844327 -17.297354 14.831345 16.058786 -2.7832112 -0.81943387 8.067698 2.8129356 27.105848 -22.4948 -16.735432 -4.92864 31.565662 6.2014327 20.838682 -23.635538 50.686607 -9.909799 5.8356075 -47.542812 -9.124956 -11.173435 25.196486 14.84203	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino hexasaccharide consisting of the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to a galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GD1a.
9543176	3.059983 2.5193467 2.7995653 -4.232875 -4.4173646 -6.2932587 -1.2613089 2.1705298 -2.6085935 3.435696 6.5816774 -2.101838 2.4549437 -2.5753126 -0.459754 -3.893157 0.94645643 -0.23829667 -3.009464 2.1455274 -3.3725903 -5.070572 -2.2393866 -5.900391 -3.4263344 1.767982 4.4874873 6.554434 -2.7140553 -4.680511 -3.795858 -4.006271 0.5706539 2.709479 4.6775827 2.2259789 0.7389973 2.808534 1.5537773 6.24887 -1.7189518 -0.38544786 0.74783856 -0.95141804 -1.3239346 2.8172245 -0.03532791 -1.5379392 -3.196755 -1.3601902 6.159575 -0.013120379 1.2641523 3.871859 2.136233 0.88415205 -0.07841418 -0.030543804 -0.8249505 -0.49082452 1.7589694 0.054785103 -1.0814247 1.2864069 -1.7373437 2.3503885 2.711253 1.077348 3.9459004 -3.2153535 4.118804 2.939532 -5.4174905 -2.495865 -4.420289 -2.8950436 -5.68265 0.43428808 1.0668821 2.1789436 -3.1474202 -4.8681874 -2.2396233 1.1776779 2.2591555 -1.6476678 -5.199016 2.1058803 -0.09675851 1.2717005 -0.3163302 1.2391027 0.42057097 3.1365857 -2.8239923 0.48917586 1.9168774 -2.7272847 -3.1011794 -0.3428303 3.389472 -2.5988204 -2.437414 -2.7140045 -2.679996 0.12180485 -1.4011328 -3.143519 1.274508 2.177187 -0.37294206 -0.66682523 -4.382929 -1.4611813 3.2246692 -0.08419886 -0.1972838 1.7588307 2.2636518 2.6328766 4.336029 -3.5573084 1.1581774 -2.594751 1.2436937 -4.2460446 4.4316616 4.116154 -0.9447199 0.9220755 1.285159 -2.1823294 -5.267895 2.8245306 2.2788436 1.6755842 1.2578738 -2.2177396 6.633033 1.6549278 1.6094475 0.26127267 -0.5226812 3.986224 3.849947 -7.0218086 -0.9676491 3.1334524 2.0388849 -0.66844577 -1.8978846 0.5748814 -2.2746942 -1.7514452 2.2945375 -0.35317492 1.9728155 1.2169901 3.3441436 -1.3174279 -5.970958 3.0795023 1.6060256 -2.896701 1.6531076 -4.8477173 3.0892844 4.565394 -4.0623927 0.91583586 -0.6677934 4.026659 0.6223062 1.9647809 -0.16301274 -0.7661314 2.9606736 3.0037913 1.3352954 -3.014184 3.987566 -1.6776558 -4.921472 0.21670401 -0.36002833 -1.7721715 -5.057508 1.8481413 -0.30457819 1.7065011 4.420873 4.9225783 2.3841202 0.49133813 -2.5956423 2.13711 5.7512703 -0.304686 0.65394956 -0.6515977 -3.9525788 0.3045506 1.2688925 4.1740217 -1.6519799 -2.3474221 3.7391183 -0.19889027 3.1547263 1.165495 -1.9107301 0.5429588 1.687305 -1.2104772 5.002144 -2.2389498 -2.8867767 -4.3094406 1.9010963 1.8881626 1.7867582 3.8102057 -5.077073 2.5298235 -4.401639 1.7869774 0.91012615 1.6435102 -1.85432 0.66889554 0.2821801 3.053145 -2.4014378 -1.4906844 0.93210906 -1.9971104 1.5871791 -3.8948736 -2.5370412 -1.0881867 2.104037 -0.23086904 -2.3604856 -1.597141 1.7803648 -1.1193695 -0.31400508 3.0003667 -2.145597 0.5117062 3.6499681 1.7327925 -1.4732566 1.1692494 -1.0459392 -0.5288063 3.9292893 -2.1401598 1.0647902 -3.670114 1.5815191 -3.9539728 -0.29531056 -1.7302713 -1.9191644 2.6953766 2.069935 1.1194618 2.6055486 -2.5503814 -1.2432331 0.66980463 5.2286835 5.5543003 -0.033597752 1.3690226 2.1726294 0.014141008 -2.6096058 -0.53329 -4.238681 3.0951061 -1.998303 -1.8502923 0.118480444 0.4317196 1.3451821 -0.894768 0.24556117 1.2933762 6.5303507 1.1184475 0.40055478 -1.28065 -0.6968359 -2.4323492 -0.5609735 0.43824357 4.6666965 2.2944915	3-carboxy-cis,cis-muconate(3-) is trianion of 3-carboxy-cis,cis-muconic acid arising from deprotonation of all three carboxylic acid functions. It is a conjugate base of a 3-carboxy-cis,cis-muconic acid.
25202620	2.393859 13.332268 2.9119506 0.17094386 1.2285876 -23.040937 1.7737429 7.1930537 13.28783 3.3425632 4.293002 -7.734424 -7.461211 11.446232 2.2151027 -5.2742634 3.335824 -2.7757711 -23.51673 12.139396 -11.663437 -14.407136 -12.839971 -6.1844068 -10.970944 2.087077 -0.009534933 7.9699435 -1.850656 -8.437999 -1.8375224 -2.0841274 4.255581 9.320063 17.819723 2.4272292 1.3079569 8.622305 0.056275383 0.008846968 -10.55043 5.2022457 -1.5805553 -3.7579093 -7.4611206 1.7474445 3.4069648 2.7340286 -2.3336394 9.623719 14.888751 -3.6595457 8.644475 4.24548 14.169349 -3.388054 -3.75378 -0.33144256 -8.657376 -2.3187082 4.165555 -5.071821 2.4627118 5.3547726 -5.533771 2.2732027 4.2236805 4.7978835 3.4825099 -6.7071514 3.3250377 6.553493 -11.677761 4.0504794 -1.4299314 -4.3588076 -17.570208 10.403789 1.5047711 4.639402 -5.9634023 -12.33226 -2.3651893 1.7646697 0.3361103 -2.1032789 11.4960985 6.998349 7.413736 -5.242458 -2.1675832 -2.0678656 1.208914 2.6810846 -6.6778836 -1.26567 11.425254 -0.09223165 2.2179816 -2.9753377 7.044267 1.7718847 -14.612429 -1.5285907 6.119198 0.23516463 2.1738048 -3.1331434 2.7194374 9.161475 -10.348376 -1.0246583 0.2005103 -1.4770962 16.768785 -4.2663245 -1.610539 -0.74853086 12.628446 7.524427 13.459553 -1.3639543 -18.538809 -4.445109 7.8707995 -19.071589 19.552608 11.491188 -5.539628 12.411214 3.8770514 3.2023547 -14.039103 13.765114 24.327318 4.5809665 11.441659 -0.75589454 16.048134 14.879801 -1.1956325 -3.1569684 3.1612573 7.0658607 24.191242 -7.37274 -3.7122016 19.408459 -12.119038 1.3877015 12.24406 3.8989983 -17.501368 -2.1793852 0.24493805 6.101919 17.761827 10.21641 14.9747505 -7.0569444 -13.735263 2.7923563 -14.749717 -3.5028412 5.91022 -9.7428875 27.971094 6.948954 -13.844944 -1.9635117 8.365896 9.753474 9.5522175 -5.1460195 -1.2716815 -2.4214742 14.703838 8.520581 4.8607235 2.7652934 -6.1873736 2.3089461 -10.299291 -2.3396518 3.0756273 -6.044254 1.3498306 -5.700737 1.8466963 -4.1460104 10.781922 7.7665734 4.0657425 3.395689 -5.501763 6.508406 4.600893 -2.2316194 -4.8001328 -0.34970158 -5.2909274 -6.2898564 7.1771398 14.922073 7.5028048 4.735094 0.6814759 -1.6375027 5.9847484 11.067041 2.7249763 -1.2834945 -6.703893 1.9148364 -3.2776518 5.949789 -1.5915955 2.79871 6.7632933 -4.4528556 -3.8833761 -9.433782 -4.499599 5.231999 -6.0420494 -11.781298 -6.6120687 -2.3669827 2.9050333 -2.3767824 0.31168628 7.355374 2.086697 2.1179135 -3.2253668 -1.7679632 12.8975725 -2.321205 -7.6306477 -5.0222654 1.2412848 -5.8403916 -5.9519753 -3.4427278 9.693784 -0.70667785 3.5000787 -3.7769945 -1.6876293 -2.8115902 7.489161 5.376005 -1.5622516 4.17137 4.020678 11.392894 0.24928483 -16.135206 -5.501749 1.9040455 -4.6371956 -3.5695624 0.5371258 0.28256765 1.130611 -4.543937 3.7952483 2.661017 6.452762 -1.6206639 1.5701771 3.7559843 6.0957794 -0.84354573 16.614786 12.009607 2.9410763 -9.847819 2.2420652 5.4736857 2.8747842 -8.619784 -5.4689093 -0.60991377 9.28654 -9.994709 -4.205288 -8.064984 9.102979 1.2756398 5.499126 -3.969986 16.631426 -5.56417 3.7222779 -11.600115 -5.8974886 -1.8607424 6.6933665 6.2546935	UDP-alpha-D-glucuronate(3-) is a nucleotide-sugar oxoanion that is a trianion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-alpha-D-glucuronic acid.
5460049	-0.9045804 4.470376 -0.20174976 -1.4800348 -3.1190965 -6.158828 -1.4417922 1.8452375 -2.6857657 2.1469905 2.4588442 -4.2376304 -0.17820437 0.27160877 -0.1786704 -1.1919855 0.9032088 0.021664068 -7.328076 2.5092738 -3.3859255 -4.724487 -1.0877599 -3.7960072 -2.9088101 1.0185167 2.4495254 3.6771424 -2.12459 -4.154182 -0.6531162 -2.723137 -0.48148856 3.4522355 3.3898454 4.2884827 -0.40293694 2.9052465 -0.8299027 4.355848 -2.28887 0.039369106 -0.4691562 -0.25764048 -3.876486 1.6216617 0.6561944 1.2418482 -2.4538472 3.3192048 4.2432804 1.7664949 1.6233724 1.6429913 2.6690962 1.0301428 0.6188391 1.1779494 -0.393976 -1.591574 0.6793521 -3.6547403 2.3764858 2.9114761 -3.203127 1.7201251 3.4014423 1.1836867 0.56330276 -0.3677678 2.7527463 3.8706067 -3.2899897 0.7277305 -1.8939825 -0.59650385 -3.316912 0.7767273 0.90542185 3.2314713 -3.941429 -3.5399086 -0.0070269704 2.4040768 2.2185419 -4.0546136 -0.035151705 1.6309618 2.9069002 0.20773607 -0.22489417 -0.9734406 0.4093479 2.3874073 -0.22709848 2.2571588 0.7010497 -1.3712205 -2.830263 -0.8592788 2.5699782 -0.3567272 -3.3389566 -3.8498466 -0.25590533 -1.9716948 -3.321167 2.2075381 0.28235248 1.2332668 -1.8320596 -2.299886 -3.725565 -0.42486575 1.3028883 -0.8506091 -0.7295611 3.4402015 1.7631209 3.1207154 1.1427889 1.0929656 -2.5612814 -1.0366093 0.30783528 -2.2191508 4.7710342 5.3161473 -2.6326294 0.70019376 3.1953018 1.524472 -3.6564803 1.6476146 3.7616024 -1.6453404 -0.73251617 -0.7109238 6.920446 0.5197118 -0.9218399 -0.63516766 -0.5044265 3.9299836 5.1373863 -5.5005064 -1.052216 2.3429773 -0.6561697 0.16345784 0.7231988 -0.724452 -4.823066 0.46542817 1.5871992 1.2077613 4.4658976 2.4669132 4.193398 -1.0199379 -4.861073 2.2213254 0.24639413 -2.817414 1.2627316 -1.6170092 5.55682 1.4709638 -1.7356603 0.8950474 -0.6904675 4.6907845 1.9532393 -0.8888042 -1.2992368 0.7462553 5.8791943 4.3245573 -2.369409 -5.2919455 0.6629491 -1.7786856 -5.3345327 1.1436667 2.006932 0.59066963 -2.5412703 -0.03866884 2.7594006 1.3917041 3.616557 4.289334 2.3745942 -1.6198097 -0.21883179 1.914909 2.9591577 1.2666296 0.54915327 -1.1279453 -2.6272917 0.103580676 1.4940779 2.0171158 1.6744502 -0.32414672 0.83272284 0.35978884 3.6780305 1.6162128 2.693349 0.43811238 1.3842909 -0.2922072 1.4749616 -0.056188352 -1.7113817 -1.2774239 3.4049704 -1.5578125 -1.046041 2.9019887 -1.4484761 2.4564116 -4.228102 1.1750867 -2.1118438 2.351098 -2.902596 3.182656 0.6090593 1.9379878 -1.9849144 -0.5961677 2.457397 -1.764622 1.5105561 -1.1925948 -3.579809 -2.5257545 -0.47796488 -0.110281035 0.43925044 -1.3591881 3.199143 -0.88947904 -2.5746572 -0.30667382 -2.471777 1.3524027 3.9448948 1.604155 -0.28191862 3.4214895 -0.5881926 -1.3872089 2.8238509 -1.254992 -0.20223543 0.6682421 1.1348411 -4.1539426 -0.23549509 -1.9885013 -0.73417586 1.4800417 3.1853797 0.15768562 2.8972557 -2.4122996 -0.0571661 0.19314444 -1.2468554 1.2377185 3.435104 2.7442458 -1.2724869 -1.5458442 0.18105778 -0.10936943 -2.8716 1.7829663 0.9282507 0.9446983 3.4612155 -0.37866023 -0.45621553 0.8238966 2.689983 1.1971314 3.486583 -1.1498375 3.1925447 -3.6250672 -1.1168652 -2.6911125 -1.1528243 -0.056223065 3.2649882 1.5298449	5-dehydro-4-deoxy-D-glucuronic acid is a hexuronic acid that results from hydrolytic ring cleavage of the hemiacetal group of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid with subsequent tautomerisation of the resulting enol to the corresponding ketone. It is a hexuronic acid and an aldehyde. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucuronate.
13454957	-0.76192296 3.97678 -2.7451339 -2.0287375 -0.0950848 -4.194047 -4.4466286 3.4287586 -1.5996158 1.3419669 3.0757046 -4.0976033 0.13593377 5.6329546 2.5834138 -1.8244007 2.943514 0.058080353 -6.0765567 3.0855849 -2.6347604 -1.7140306 0.36812726 -4.2953553 1.7050275 -1.1340293 -0.5173317 3.9798496 -1.7315143 -3.6036735 -1.3328696 -0.9156337 2.6952825 2.6198328 -0.30685976 4.2585287 1.8738111 2.3072462 -0.05295221 1.2455943 -1.536993 3.3250737 2.287531 -3.728324 -1.692603 -0.4343085 4.8590593 -1.5153995 -0.68952465 1.9657313 4.021489 -0.3914532 1.233254 3.200171 -1.7871923 -1.6840842 -2.243626 -4.585428 -2.676183 -0.01592759 -0.43814206 0.55146164 -0.9202506 0.45855543 -2.9908907 2.5831137 -1.0289308 1.7004559 -1.2423973 1.6762527 0.59775823 2.0008314 -1.4974812 -0.64057744 -1.2288924 -1.2912375 -3.035347 3.1917508 4.7416105 5.3010836 1.4691374 -2.8597999 1.2436293 0.5247127 -1.6909509 -0.8223946 -0.0024310201 -1.2344371 3.2536728 -1.2159495 -1.0584528 -3.798271 -0.021503955 1.655933 0.65484685 1.0575259 0.39870837 -0.24683064 -5.3779197 -0.100983545 -2.883942 -3.151831 -3.7659326 -1.4218491 2.9190488 -0.02342873 0.16052285 -3.871647 1.4786508 -0.0039838105 -1.1099354 -2.3959877 -3.275492 -2.0866756 4.475976 -2.7047837 3.6697996 1.6138271 0.6094202 4.275699 0.83835214 -0.43692875 -3.8039136 -1.2713238 5.0874567 -3.8656619 2.8557203 3.161714 0.20928013 0.6719297 4.0736465 1.6575089 -5.6482267 1.0427086 4.1561947 2.3150747 -1.8082948 -3.7412307 1.3672951 4.8238015 -1.470478 -0.916855 -1.8422565 2.554163 6.9325905 -4.829292 -1.1641899 1.2833672 -3.8346024 1.4539887 5.5261903 -3.7775407 -8.393513 1.4289064 -0.3532384 -0.1460779 2.811122 0.045831673 0.23776136 -5.551035 -0.9630094 -1.0224786 -2.9448838 -1.6735735 3.3282924 -2.5781078 6.2033353 3.009909 -3.1846504 -2.1847336 -0.51507777 -0.9810879 4.9000077 -0.6901863 2.082488 -2.0850604 3.7130857 1.1557367 -3.21881 -0.32353842 6.2332506 -1.0130916 -3.7787437 -0.47166044 2.0577219 0.21374775 -5.445121 1.5414077 -1.7653403 0.13175479 5.137737 -1.7134361 -0.46327078 -1.8946221 -4.197012 -1.8376907 2.0794857 -0.46631667 -1.3546293 -1.1626711 -0.5583629 -5.792273 0.21531297 2.3280191 -0.123306334 1.3230876 1.5836718 -2.2065496 5.483095 2.4837167 -1.265257 5.189736 0.68706226 1.4481224 4.322201 0.4303729 -2.8315227 1.563467 0.36199754 -2.8793085 0.7202361 -4.1965923 -5.257391 -2.182913 -5.374519 0.18163157 4.1814127 -0.17021713 0.49896294 -2.5861156 2.1255302 7.2103934 0.43375438 -1.5799805 -2.240876 -0.23593059 -1.5735451 0.11914882 0.44468546 -0.57460964 0.5930366 -3.4434144 -2.2787113 0.8259735 -1.2928933 -3.2968318 2.7691407 0.8543765 -4.095658 1.5891415 2.0299096 3.543497 2.512889 -1.3916569 -2.8784833 0.097336836 2.7478116 -2.6498888 1.4844865 -5.217935 -0.72144294 -1.5930874 -4.4311733 2.6359143 -5.0860186 -0.8616615 -1.0496655 0.05612749 -0.15246421 2.5905604 2.2855437 -0.6840826 1.3487806 6.083461 6.161584 -3.667094 2.0572445 3.7792459 -0.42702827 -0.9237555 -4.8038354 -4.884883 -2.372196 4.245343 1.5619578 -2.629382 3.2586799 -0.060743608 2.895178 -0.18875524 1.8411676 0.5067932 4.3148866 -2.693078 0.66590977 -3.1189048 1.1971179 0.41764796 0.39499393 3.4433823	5-methyl-1-naphthoic acid is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at position 5 by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-methyl-1-naphthoate.
118797957	1.5431366 12.845981 -0.434478 -3.074095 4.544006 -18.072168 -5.844464 8.877351 6.181738 6.4078712 6.4127913 -12.992204 -3.5077384 7.7024403 2.8538752 -3.7338421 2.3913186 -2.7134 -22.693949 8.568251 -9.56479 -9.003626 -13.072233 -4.74133 -8.806527 1.1585958 -1.9612285 7.7642174 -0.74911726 -9.5888195 2.8132017 1.2666867 2.83601 5.715915 12.666944 -0.20876332 -0.98276913 9.253598 4.7329345 -1.8039826 -7.865577 3.6580348 -3.7142057 -2.8872232 -10.3907385 -1.3832483 1.450345 2.0048757 -0.25665626 7.6070113 9.008982 -2.0349293 4.80575 5.3227553 8.311614 -2.5735214 -0.89326805 -2.634778 -6.1414056 -7.105807 0.6298473 -5.7130375 6.041896 6.5077415 -7.660672 2.5360453 3.0824971 3.283364 1.237556 3.8596616 0.21933882 2.925817 -11.422757 2.3380582 -2.3044033 1.4179728 -10.14249 8.378838 2.3486483 7.8586826 -4.78374 -5.46115 -0.7045001 6.831614 1.0317736 -1.2455019 8.155062 3.1627812 7.438189 -6.475978 -4.130252 -2.7275794 1.0318956 0.36467713 -4.179992 -0.992859 6.5573993 -2.033292 -0.7857137 -1.6570083 4.6580744 1.6940935 -9.555293 -0.7454864 3.127438 -2.8633125 4.7843347 -1.6421418 1.6873533 8.297727 -6.6728683 -0.6157456 -4.2965474 -2.264374 11.759178 -3.504281 1.9486144 2.633976 11.206726 7.193071 8.940028 -1.5492097 -17.213182 -0.45586163 7.1455483 -10.098303 19.15262 8.208278 -2.4733577 7.375479 6.5384736 2.901358 -10.522951 12.94979 18.21054 1.6204743 3.4550006 -1.7724485 14.472392 9.9734335 1.1546143 -3.1254528 3.119816 7.6272345 16.44236 -8.941746 -4.9925547 15.740687 -14.197782 1.75372 11.080679 0.67672616 -15.622948 0.3987629 -3.2303565 4.287279 14.4906645 10.811122 12.767405 -6.4386044 -7.5546784 -0.9839158 -11.716895 -5.2361417 2.8246772 -10.284426 23.656868 6.288815 -5.7448015 -2.039941 2.2371016 2.349202 10.666408 -4.4592533 2.224673 -2.7448287 9.450718 2.6571875 1.6822369 -1.6408311 -0.6378398 -1.3168808 -3.5822673 -4.9428196 10.3807335 -1.0631256 -2.2378442 -3.495779 2.2451644 -2.757633 14.092796 3.9509394 1.3928199 -2.4529128 -4.623599 3.6527746 -0.24284984 -3.4903295 -1.0062805 -1.8063045 -2.5335445 -6.377053 6.7538495 8.954623 3.7708933 2.3386114 3.0668375 -3.615807 8.12995 8.967073 3.3604088 2.9887738 -0.88137025 5.653658 -0.12895262 9.044898 0.49210435 5.5090427 4.7400465 -2.3015676 -1.8379675 -11.513439 -5.500791 4.1611996 -9.450712 -6.169349 -4.5682354 -3.6487195 0.76588786 -1.5443076 -0.36526185 7.5744553 -3.0258653 -1.2951626 -1.0297011 3.7228725 10.469902 -1.9749154 -2.1317065 -4.2295866 1.7565302 -3.5880659 -3.8066761 -0.7841266 5.3942194 -2.5586734 -0.35008493 -4.984808 -1.9012303 -3.361591 6.709739 4.853608 1.1326721 1.2602162 0.0657373 9.086039 -0.2919609 -14.868677 -2.7052693 -1.8710128 -4.447476 -5.625816 0.43015146 2.1939507 2.9301293 -2.3054729 2.6243181 3.953115 2.228529 -0.73259413 -0.9414124 4.4779544 6.543018 -1.2958112 14.034124 1.7046671 1.7669835 -6.9625926 -0.5685171 1.298141 0.9388042 -6.3076982 -1.6115252 0.51495856 4.870185 -9.535453 0.8630702 -5.237659 3.0183442 -6.3511915 7.4123397 -3.1772728 8.271725 -4.6965203 0.9169483 -9.795045 -1.6298774 2.672941 1.3540605 4.6579485	3'-L-asparaginyl-AMP is an L-asparaginyl derivative that is the ester obtained by formal condensation of the carboxy group of L-asparagine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-asparagine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
84951	2.0236533 11.499586 0.9394273 -1.3160263 -0.9190422 -11.345597 -0.5831364 4.71398 0.90824926 3.4844487 6.9951596 -6.611101 -1.4087005 3.5979676 -0.12433177 -0.28748274 1.2887876 -0.08667539 -13.373398 7.32661 -7.6666074 -8.539464 -6.6615744 -4.2285748 -7.172404 2.9194977 0.93450266 5.65316 -3.442586 -5.6232376 -1.146055 -0.9087915 0.11909939 4.674168 7.0751543 5.385954 0.029062137 6.2302 -3.5891168 1.4069254 -5.5498443 1.7723197 -3.1094136 -4.1215982 -6.762803 2.3796654 2.9848266 0.37361935 -2.5445633 2.464552 7.674829 0.7240627 2.9020412 3.5590148 7.219682 -1.3268821 0.6216854 1.4915851 -4.5125318 -4.873679 0.7389193 -6.5158916 6.519559 9.166346 -1.7201569 1.1574166 2.503707 -0.060816526 2.0532503 2.3335998 1.3109552 6.361935 -7.364207 3.1967432 -0.8515105 0.7685571 -6.576584 3.4618769 0.8422268 4.039894 -2.1881948 -4.448556 -0.8631937 0.9811132 -0.9302842 -3.76735 7.13341 4.0114713 8.364842 -1.4547465 -2.0928345 -2.9475243 2.5743616 0.6799797 -0.9366732 4.48318 6.375437 -1.650418 1.3984329 0.88022894 6.947683 3.4634886 -6.7697964 -5.0130434 -1.6431824 -4.9722466 -2.2472885 2.4030972 2.2482762 5.0537963 -4.1131406 -5.2032886 -3.870872 0.5274105 5.221473 -1.3091846 -3.0699291 0.43458372 3.1733055 3.5580182 4.8153415 2.4521163 -12.662416 0.79503745 2.193882 -4.704828 8.399484 9.106789 -2.2534814 5.032379 5.060446 3.7070446 -6.9407406 6.0967703 10.648703 -2.0111165 4.197796 0.066489086 11.345274 2.5403647 -1.3237721 -0.48239437 -1.4801759 4.749305 10.075237 -10.235167 -1.5220126 8.296137 -4.6411924 2.8120444 5.295696 1.2539065 -9.981119 -0.021380097 0.42922005 4.552224 8.465761 8.328965 8.610812 -3.1565983 -6.008309 1.3696203 -7.047151 -3.0294945 2.0156953 -2.590701 11.767976 0.15298793 -4.6904354 1.1936898 2.7575698 7.6155763 5.1560483 -2.9792888 -3.709214 -0.86573374 12.047998 6.3347735 0.36589622 -4.404539 -2.197483 -0.84907526 -5.922391 0.9108218 5.0981245 1.1251361 2.9127955 -1.472916 2.6916556 0.789592 3.7396998 7.5589337 3.6113193 -3.7095356 0.30752242 4.1983914 4.3936377 0.86200595 -4.9878225 -2.5273628 -5.58801 -0.5686931 6.717426 3.6373522 5.4592876 1.8138564 -1.1484841 1.985778 4.2923164 5.2653637 4.511765 -1.2255472 -1.194068 0.5724261 -0.6838929 2.920774 -3.6781893 3.6329696 9.022801 -1.4136887 -4.758711 -0.57841367 -0.50919014 4.6827216 -5.9827228 -3.5238278 -3.6359422 2.9890325 -3.6887243 1.960371 1.362352 4.596439 -3.4179552 1.2505754 0.36526644 -3.918042 4.5974483 -2.5663927 -4.3037276 -3.540324 0.15047325 0.93135744 0.9547168 -2.0011501 8.166298 -0.6540344 -4.350577 -2.0247123 1.4735266 0.9072426 4.227215 1.5161071 -0.06815983 2.5515382 -0.19500987 0.46540993 0.2404238 -6.24344 -1.4777616 3.0992265 1.0826898 -3.7667477 0.015647769 -1.4771746 3.4248035 -0.94358855 4.1955667 -2.073857 2.7758884 -6.4362326 1.4743673 2.0493164 0.17795283 -5.706807 9.66505 9.153191 -2.7687266 -9.606236 0.4046554 1.4588202 2.939959 -2.6515186 -3.43008 0.68490624 6.2350945 -4.922696 0.48361692 -0.19005321 4.55137 0.11523209 4.131609 -4.3236356 5.8207827 -6.4423914 -0.3370835 -5.0031443 -5.027292 3.4982243 5.6532207 5.1833367	Keto-D-fructose 1,6-bisphosphate is a ketohexose bisphosphate that is D-fructose substituted by phosphate groups at positions 1 and 6. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a D-fructose.
122724	4.781311 6.5085816 -3.9038293 -3.550269 -9.093754 -3.7184303 -7.6457005 -0.8318097 3.503643 9.279046 10.795262 -12.272438 -0.16680685 18.589262 6.682429 -0.96631217 15.340029 -1.9919643 -12.3116 5.3084297 -2.4903045 -15.11123 -8.494714 0.1496188 -7.6845336 2.032438 -1.5814667 17.049597 -2.8045096 -10.557937 1.0678067 0.7632823 -1.7765744 7.5939054 10.10982 3.8179042 -1.6214938 5.8704486 -4.0582314 1.8460904 -5.0283685 5.308186 17.823868 -8.560963 -2.2458057 -2.0283232 1.4202574 -2.8512392 -4.154413 4.475566 9.419731 -7.7096605 2.9560122 3.3267295 -0.104204744 11.156415 -0.85597295 5.85677 -1.4498893 -0.56488585 7.955346 -9.459093 -6.666865 14.035828 -5.3742557 -4.1884294 2.883545 7.977668 -1.2079216 -1.484332 -2.5605335 -0.03769186 -10.024651 -3.3122244 4.9333735 -5.1377635 1.051552 14.113338 7.4423375 10.1346245 -2.34776 -4.0636053 1.0371248 10.34895 2.793801 -5.606812 2.0905905 -6.6024365 14.473586 -5.1313243 3.8021946 -2.5504184 -3.564569 1.9862578 -0.76807904 9.254505 -0.11955688 3.7214122 -10.8468075 -3.581172 -0.49378544 -15.571126 -9.517386 0.14062925 7.068988 5.438873 -5.431247 -11.785514 -3.341966 7.856026 -8.756536 5.0925913 -0.9157029 -4.16683 10.130154 -3.6884465 1.5074179 -5.220657 5.2781944 11.069462 3.1592722 4.2125087 -5.220728 -3.636104 10.698455 -11.559123 10.254062 3.1488488 -2.7585604 8.802399 2.4573355 2.4331884 -12.514217 -1.2104527 12.151434 6.8207426 2.2747726 3.6076744 13.626005 11.205414 -7.7245197 -0.8555939 -1.6019797 5.8010564 2.9404802 -11.447361 -9.41774 2.5325952 -2.6126952 -1.0708251 -5.183226 -4.525285 -14.662708 3.5779667 5.8755713 -1.1105978 6.1607814 6.678594 5.2697415 -5.821765 -1.6216364 4.1293674 -5.312014 -3.6378565 -9.458418 0.57329625 11.387179 3.5644913 -7.6675 -6.3310657 1.421632 5.94182 1.3029865 -0.09094293 -1.9884515 -3.4650805 0.098643705 7.5039043 -2.5711274 3.7868714 -3.4030254 2.107644 -12.520658 -2.8032982 5.9594784 -1.0340585 -13.430198 7.89956 1.1237061 1.1153862 9.851393 5.8958907 5.2239156 -8.50368 3.0578732 -0.8887082 11.23241 -4.6513786 2.292758 0.55536574 0.19566981 -0.05254627 4.342508 10.196867 1.9333577 5.137464 8.931437 -4.92487 7.518506 6.195407 1.6793362 4.094665 -5.613676 -6.536066 6.535968 -1.5142479 -1.1996701 -1.3692675 2.8536053 3.4161928 5.8388505 -8.090458 -6.839457 -0.7154225 -3.8931649 -10.326908 3.4272888 2.1206002 3.1395032 3.2010102 0.44007498 6.5320854 5.5428567 -10.259143 3.799033 3.831928 2.3827863 -1.9913883 -2.1475751 -14.753353 -6.048118 0.6273832 -8.950636 3.3930042 -8.464506 -7.092611 0.37975645 6.846624 -5.280401 -6.8692584 3.023681 3.0491757 -3.0126374 0.5686491 -0.10154139 7.124945 5.8758063 -2.8647983 4.9922094 -3.9723363 -8.760331 -1.8359103 -8.869936 2.9399345 -6.921795 -4.695848 4.595188 -0.5892501 2.079387 -2.8752697 2.476049 1.2389612 -4.8015795 17.10857 6.6960797 -3.3265965 -0.580413 7.508137 -2.0132325 -7.5407543 -15.349965 -4.9268327 -2.1298943 3.0589254 1.8161259 -6.5874653 -10.843317 3.330604 11.011619 3.6776505 5.6017494 0.20463546 14.667061 4.4981685 -6.1972303 -14.170334 3.7959683 -3.6397748 2.2777817 9.1181965	Celastrol is a pentacyclic triterpenoid that is 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid bearing an oxo substituent at position 2, a hydroxy substituent at position 3 and two methyl groups at positions 9 and 13. An antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-alpha-induced NFkappaB activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 muM). It has a role as an antioxidant, an anti-inflammatory drug, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent, a Hsp90 inhibitor and a metabolite. It is a pentacyclic triterpenoid and a monocarboxylic acid.
12314983	-0.94717926 3.5329766 -1.9934567 -2.1023731 0.86728525 -8.925395 -3.484472 1.6809977 0.13000694 1.920925 5.79888 -6.4725733 0.52082497 9.67598 6.87542 2.2704086 5.512122 -0.169222 -11.106915 5.0428805 -3.854433 -7.457857 -0.36575288 -5.1209326 1.2578007 1.3296018 0.7666676 8.823063 -1.5764793 -0.9573004 0.8632069 -2.2468388 4.7279944 4.710102 1.5078638 2.1254396 1.0247166 2.159388 -0.8916852 -2.9827535 -3.9488819 1.6821917 1.1402085 -5.4348555 2.586803 -3.2145514 7.2410707 -3.796525 1.8353367 8.296129 4.7688994 -0.7621208 3.8831172 2.336556 -0.39349964 3.6194673 -7.39208 -1.0483981 -2.1913228 -1.3790761 -2.344114 -2.6774564 -1.8924154 2.369789 -0.13737845 -3.5389004 1.7894151 2.562359 -1.9942071 2.4533114 3.5385869 0.22103843 0.05956072 1.1202565 -0.4992413 -5.360983 -7.332664 9.896236 8.16363 5.1141887 1.5894567 -4.35677 -0.80401945 -0.56464094 1.2776953 -2.5946028 -0.14628798 -3.7865195 9.964973 -3.7252152 0.14518975 -6.2923145 -1.6248207 0.19410805 1.143108 1.9890797 1.4644376 1.1811486 -5.4998546 -0.99524325 1.5550661 -7.7508545 -8.605598 -1.7190737 7.2791796 2.2217515 -2.7001057 -3.306349 2.2871485 -1.8217022 -4.8864217 -1.750148 -0.05569064 -0.28889054 8.649778 -5.5556107 0.6859216 -1.8200346 2.8966901 6.843877 4.2075925 0.7173548 -5.6237574 -2.7461917 8.485085 -7.656089 4.8837285 5.7408695 -5.5093927 2.9182668 1.2060132 1.7114568 -8.58942 -0.6080175 11.055159 6.1287117 -0.74736154 -3.2150326 4.2163897 7.5718403 -3.4845297 -1.6238968 -0.22226745 4.738739 8.96911 -6.5827208 -2.62323 1.0518473 -7.281125 1.9608585 7.7769313 -2.3960772 -13.352442 2.6788173 -2.9336035 2.845709 8.079708 0.8412116 -0.45027894 -7.5781 -4.417633 0.25766933 -1.6264564 -3.3707242 5.624628 -2.8249474 12.008394 4.2926116 -2.9704518 -6.236098 -1.4197 2.583106 6.544687 -2.4658008 1.3298761 -0.7147006 3.1593878 2.3784544 -3.845447 5.099987 2.7837949 -1.7413368 -10.243782 -3.152877 4.1405187 -2.4974823 -3.3166285 -0.032022305 -0.6760526 2.4472468 4.11833 -0.3231211 1.3093333 1.0265402 -6.9092565 1.0121509 5.046675 -2.1759524 -1.0903307 -0.8449441 3.9738343 -7.9626274 4.0568204 3.9689941 0.7340466 -1.1959631 -1.6081775 -2.2575808 4.1893606 2.712243 -0.4563893 4.8317347 -0.9812632 -2.9247553 2.6719518 1.7476952 -0.47937113 2.5441098 -0.83365047 -4.5510597 3.4184375 -7.838372 -4.6691194 -0.0927273 -5.3045154 -3.8143458 3.469319 -1.8686087 0.64386743 -3.938496 5.969194 6.7724485 3.545939 -0.1602481 -4.1668916 0.25554305 -1.9921683 1.87982 -0.90763426 -4.6839714 -0.34279275 -6.1742487 -5.3736525 1.0262336 2.8595474 -1.1979116 1.0300086 -0.4939613 -1.4705154 0.4341514 2.0060928 7.818611 1.195043 2.8169136 -2.4255764 -0.42308313 2.7859187 -7.058396 -0.7433991 -3.0444183 -1.477707 -4.876399 -3.9265823 2.688652 -8.217734 -0.49842107 0.75800353 0.8017509 1.8755677 4.681823 3.0024753 -2.4827466 -0.689235 9.091593 8.384976 -1.9061706 4.3083005 4.1394863 1.8742906 -0.007363826 -8.986762 -6.029076 -4.3488274 5.373179 6.765468 -7.437913 0.89283526 -1.4101477 8.312225 2.2547672 -0.16012695 -0.7206239 8.356892 -0.9164266 1.1511436 -7.1756597 3.6009276 -4.9299345 3.2314467 3.7067354	Robinetinidol is a pentahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3', 4' and 5'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase and lipase. It has a role as an EC 3.2.1.1 (alpha-amylase) inhibitor and a plant metabolite. It derives from a hydride of a (2S)-flavan.
363863	-2.4916856 1.5279378 -2.5229406 -0.4993829 1.5720512 -7.822012 -5.614897 1.994991 -0.13543512 1.1489016 5.9196577 -7.7202473 -0.38565585 10.246416 6.3869934 0.89197046 3.8141365 1.1290648 -9.536466 5.283352 -1.5389543 -5.842705 -4.344978 -4.394934 -0.44889504 1.3765944 -2.2649417 9.197975 0.9707223 -1.5472833 4.6639247 -4.134076 5.817305 4.491606 1.4183164 1.497677 0.60164344 3.3634415 -2.015603 -5.3786507 -5.8687177 2.8559225 2.466244 -3.1151943 4.0955586 -7.090201 7.5304656 -5.23868 0.6788131 6.033843 5.613906 -3.4236183 5.513081 3.0683925 0.43418247 3.170901 -8.037869 -0.7504758 -2.9645479 0.12852186 -1.0823706 -2.631784 -4.9035296 4.359571 0.088497244 -3.0404036 3.32831 2.427577 -0.037507564 0.7783896 1.2854283 -1.3091803 1.9635537 1.2379727 0.3194858 -3.4318032 -8.6793165 11.992292 8.212102 2.932901 1.4065267 -2.6277838 2.1752996 0.7931155 0.6722055 -3.5732336 1.4317691 -6.0798206 11.455091 -3.9893029 -0.90515697 -4.816164 -2.4198573 -1.4879427 -2.71986 0.43289536 0.7115015 1.3102232 -4.1081343 -1.2709607 1.1920255 -8.428091 -8.359331 -3.2727675 7.4749064 3.8174436 -1.2153939 -5.019411 3.1525855 1.6729553 -3.1776316 -0.7632281 -0.83054435 -0.92514384 9.795859 -5.972233 -1.0306616 -0.38603663 5.152772 6.775691 3.3270166 1.4812709 -3.361146 -0.29576004 9.1924 -10.353183 6.030015 7.7740145 -4.0657372 2.089977 -0.04389306 1.8416141 -7.9878025 0.46573216 10.649368 7.831644 1.0386268 -3.2009845 2.8573933 6.9231105 -1.107963 -0.49146855 1.3754926 4.5090055 6.2227535 -5.725451 -0.55851805 -1.1052334 -8.500231 -0.084029704 4.524194 -2.2154598 -10.920277 1.640987 -1.0516175 1.762387 7.0934467 -2.0161815 -0.19570635 -7.4472933 -4.8011527 -0.50211746 -1.2112676 -3.612953 5.3095326 -1.3080221 10.042046 4.080448 -2.576375 -6.8938932 -1.3367052 2.3398356 6.861645 -2.675482 -0.6224596 -1.7637197 2.5146215 3.3921015 -3.6491606 5.4096565 0.39791936 0.3452602 -9.869812 -3.4085126 3.7260258 -0.27007604 -2.5997047 0.022829048 1.0314349 2.1375558 4.50326 -3.9208574 -0.31394702 2.7046814 -5.411099 -1.1430087 5.306384 -2.2524316 0.26695114 0.7055693 3.749602 -5.7617073 1.98826 4.23307 1.9980108 -1.4395487 -2.1640272 -2.4871955 2.358165 1.9716092 0.28090507 2.7247858 1.5788176 -5.2531137 4.191557 4.1116734 1.1822864 0.93302655 -4.381869 -2.7323802 5.7284417 -9.227288 -7.426231 -3.267468 -4.013492 -4.0776634 3.6482158 -2.7754712 1.2987438 -3.0386126 4.810511 5.3082557 5.9540353 -0.18187562 -1.6343894 1.0423967 -3.085606 3.775216 -3.0780623 -3.5791752 -0.3727516 -9.294523 -8.103794 2.0082495 1.5402951 -2.996063 4.177156 0.38260692 -5.882083 -1.7158388 3.7058902 9.075905 3.5769675 3.849014 -4.3395157 0.13303694 4.6115007 -6.2874002 -2.4172516 -6.2278233 -1.9484009 -5.495825 -3.5207727 2.6955194 -10.038131 -1.4832036 -2.979457 1.0282646 1.0607972 5.7826385 1.2600306 -5.4359508 0.49264812 8.362827 10.742282 -4.8247614 3.4327626 5.555535 -1.0644581 -0.19642134 -11.667147 -5.124308 -4.431925 9.028521 5.6893177 -5.785809 -0.5762446 -2.4533794 8.643523 1.484125 -0.4015403 0.856947 8.043822 -1.4421062 3.675084 -6.334519 2.0655193 -5.5898304 1.0887243 6.048746	Maackiain is a member of the class of ptercoarpans that is cis-pterocarpan substituted by a hydroxy group at position 3 and a methylenedioxy group across positions 8 and 9. It is a member of pterocarpans and a member of phenols.
45266637	2.999346 2.5884123 0.61350596 -1.4353272 -2.5358012 -4.001887 -1.39214 -0.1506634 0.06922214 2.2592587 1.8796012 -0.6704346 -0.5631575 -0.22210333 -0.07080376 0.5931961 2.4289262 -0.11150655 -0.582398 3.0366125 -2.5277014 -1.855948 -2.9461935 -2.835675 -1.9904575 1.3623976 1.0128162 2.1333928 -0.34285918 -0.6154839 -0.6581935 -0.18771115 1.0433903 2.7860873 3.6950743 -0.45889434 -0.6853792 0.9367259 -0.08020258 1.8820822 -3.3278089 0.31394258 2.0862799 1.4623886 1.1150782 0.38213563 0.6987103 -0.82023185 -1.7823066 1.0236509 2.6812913 -2.013313 1.7177168 0.81815356 2.338929 1.7217512 0.076560915 1.4905394 -2.0282733 0.60309666 1.6036508 -0.5108242 -2.0101988 2.4197137 -1.204604 -0.6344675 -0.13527389 1.4045204 -0.1574416 -1.0966463 0.25617412 3.0830064 -2.8187807 -1.3624003 -0.69757915 -2.8495295 -2.9832888 0.7612859 1.1262003 0.4994575 -1.4049644 -2.7179809 -1.0149609 1.9364175 1.1807357 -2.3739567 0.18293783 0.4295591 1.9582094 -0.76115316 0.33167696 0.17803851 -1.8340726 2.1474214 -2.0845232 0.98348916 0.10421741 -1.1208763 -1.1409836 -1.8672242 3.250223 -3.6018248 -3.196506 -0.82882965 2.647043 0.025318854 -2.7021875 -1.8934162 -1.7468499 2.9628913 -1.1675639 0.43532327 1.7291515 0.024359286 3.6292982 -3.806919 0.47432813 0.21219692 2.4849234 1.087267 1.6739256 -0.86240435 -1.7817881 -1.2052479 2.273991 -2.9757504 4.163565 1.0359844 -1.5911269 0.6349915 0.33428574 1.0584493 -3.7715356 2.5870411 3.8929415 1.4685256 3.1747806 0.5161412 3.425593 2.0092978 -0.8722302 -0.8464373 1.0414598 1.9443325 2.0453577 -1.1057607 -1.5625947 3.4869494 -0.65275437 1.4531463 -0.12803407 1.2829473 -1.6491748 -2.0328228 0.56662077 -0.62343675 4.032079 0.7145467 1.4984074 -1.1251141 -4.575691 0.053409204 -2.3185952 -0.16745576 -1.8702877 -2.7994084 4.992596 1.6099708 -2.9123585 -0.4284612 -1.0933093 -0.01394982 1.4822594 0.30717027 -0.08292529 -0.5600741 0.44504547 4.296815 0.5248605 1.2562523 -0.18745656 0.7820109 -2.6503594 0.43362498 0.2384871 -2.4979362 -0.30470413 -0.9135146 0.27935407 0.8397284 3.275827 2.148066 1.4451286 0.2221493 -1.8932116 2.212764 2.7264595 -0.35769916 0.5326272 0.7021854 0.7336583 -0.2689761 1.9622943 3.146703 0.06272319 0.23892142 1.059487 1.179242 -0.4205076 3.10261 0.5730304 0.08035837 -0.7394086 -0.07302575 2.2854884 1.2387086 -1.1024778 -2.6147232 -0.75107414 0.045777068 2.576497 -2.1635106 -0.9042319 0.85865194 -1.5625798 -2.713178 -0.10922494 -0.5342435 -1.1512061 0.2454326 -0.3728339 0.46004444 0.4839172 0.40431982 0.745468 1.2257568 1.3755109 0.018861193 -0.57560265 -0.24471574 0.46175033 -1.9722049 -2.2539065 0.53838927 -0.77770495 -1.4789146 0.8509394 2.0511754 -1.0492448 -1.2532945 2.5114048 1.6252781 -1.0301266 1.0333976 0.65815914 2.1866045 2.4548135 -4.113056 0.70604473 -0.11260895 -2.1340818 -0.5031942 -0.78978366 -0.4237768 -3.1318767 -0.9308715 0.15890253 0.407219 2.957354 0.38943666 -0.41317245 0.9495408 1.661192 2.7571902 2.8614726 -0.5187381 1.1076567 -1.9075457 -2.721926 -0.5906129 -1.5637772 -1.3841131 -0.977641 -1.2711501 0.7125396 -3.5154226 -1.8536125 -0.50889724 2.2617254 -0.046309263 2.5510077 -1.988897 3.6013157 0.042399734 -0.74007684 -3.8045056 0.09688452 -1.4457396 2.708136 1.1552755	4-hydroxy-L-proline zwitterion is the amino acid zwitterion formed from 4-hydroxy-L-proline. It is the major microspecies present at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 4-hydroxy-L-proline.
25244549	-0.39837092 3.2967536 -1.9668586 -6.79818 -1.5438888 -9.285398 -5.4349995 3.312151 -3.604391 3.6907954 10.648082 -8.695147 5.320226 8.871824 7.1070147 -2.127805 5.2979913 -0.3701716 -12.517162 2.278369 -2.7292595 -7.368746 0.37859935 -9.962894 -0.045027107 -2.5507286 3.682311 12.088044 -4.0832853 -3.1268277 -1.8083982 -2.1059139 3.7228947 2.4123461 3.2492425 5.6147294 3.1783028 2.4515755 1.7022505 -0.514926 0.15355353 -0.16285047 -0.1302734 -8.402145 0.3363496 -0.041154943 7.09197 -3.7591982 0.51783115 6.0543838 7.634405 0.06374192 3.0058005 6.0049877 -0.7101352 0.9692782 -8.00288 -4.0901785 -2.1680093 -2.1261222 -1.1483936 -1.9145246 -1.3148808 2.7122808 -2.5417166 1.7079477 2.3668454 0.6866449 0.2689408 2.7084427 5.752181 0.13142973 -4.998953 0.44219455 -4.0946474 -4.5201416 -8.888792 8.345631 9.573584 5.943878 0.08913719 -4.66641 -1.6452718 0.38519993 1.4366561 -2.300666 -2.3664992 -3.0972872 8.27324 -2.3679185 -1.6830394 -4.9918375 2.601724 0.44915777 0.7210444 1.2946848 3.3909934 -0.4540329 -7.042328 -0.2702933 3.0405643 -7.4055157 -8.687628 -3.4738238 2.2226353 2.3099816 -0.9158165 -3.474537 3.6361275 -1.8951554 -3.3818743 -2.0770588 -6.0676007 -3.0265276 5.6847258 -5.375869 1.2825041 1.7337632 2.859842 9.707695 5.2976093 -1.1518573 -0.49326724 -2.1363146 7.605356 -9.200405 5.3930273 7.3916845 -3.5671008 2.7590625 3.9102767 -0.20868869 -11.572377 0.93386704 10.017366 5.144756 -2.5305607 -4.526336 9.29167 8.54225 -3.6805048 -0.7290878 -2.9935756 5.6822815 9.831368 -14.012757 -2.5651622 1.2259276 -7.648664 0.98363847 5.2078104 -3.1340797 -15.880801 4.1132646 -1.0212317 0.74611795 5.1578636 3.3944273 2.66709 -8.317324 -5.666474 1.6484557 0.6054232 -5.3512297 8.235768 -2.7854142 9.097955 7.129037 -4.3606267 -4.2996893 -0.24098994 5.8245816 6.0856924 0.27371258 -0.55339897 -1.7582841 7.473717 2.5245512 -4.748434 1.3287004 6.0175242 -3.519666 -11.199414 -4.1290956 3.7960005 -2.0548363 -8.340284 2.1662903 -1.7871021 1.7141566 6.1095333 2.960305 2.5312972 -0.06191963 -4.7125025 0.8701403 8.117628 -3.1854382 0.13092478 0.112013 1.5301569 -8.007899 2.787815 3.5407789 -2.190907 -1.9319406 1.6085773 -4.615428 7.020828 1.2159237 -3.2125633 7.2314725 2.4990802 -2.911427 5.5701294 -0.040111724 0.2968149 1.53484 1.1601709 -2.6651137 2.0231264 -2.6148133 -8.687216 0.8955393 -8.190555 2.4111388 5.0748386 -1.6200024 1.4361467 -3.2931957 4.577206 8.97356 1.6175553 -3.779117 -2.5167084 -1.2372307 -3.6054332 -1.6866957 -1.4159441 -4.581275 0.52673453 -2.7301397 -3.0570807 -1.4605718 1.3933585 0.08928984 1.0554934 1.2816916 -3.0796556 4.1044545 1.5350469 6.617392 1.6943026 1.1591762 -3.9865372 -3.4057143 4.1386795 -5.674221 0.7283695 -6.234692 0.01765399 -8.454087 -6.2995815 2.2857742 -7.8488154 3.6426284 2.117817 3.5073268 2.0150428 3.1451259 2.0034351 -3.1731443 1.9514608 11.737803 5.1375976 -1.4463692 3.8583183 7.4789906 3.0257535 -0.36040106 -11.599869 -1.1430252 -6.0414476 5.1309586 4.9669294 -4.7169466 4.2013845 0.27684388 7.3500204 3.446011 3.2612412 2.3546784 5.202775 -0.73400563 1.1821657 -5.3719363 3.55624 -0.2591095 3.6861668 3.5131333	Desmethylxanthohumol(1-) is a phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a desmethylxanthohumol.
165435	4.684958 20.038082 3.1338642 -5.7318387 6.0564513 -24.981464 -1.9636426 13.896621 6.339938 12.186669 13.576378 -14.475521 -1.8578308 9.945783 5.7468514 -7.11472 7.3255863 -2.7069888 -33.06636 14.957334 -20.024385 -17.698233 -19.07254 -14.742075 -16.315102 4.920189 4.2225637 18.137547 -6.554491 -13.6410475 0.62179154 -0.03449242 2.4696007 15.805081 19.40009 7.4531665 3.8642664 17.049377 -0.33730504 2.465141 -12.053159 2.422617 -5.494176 -8.111736 -19.491943 -1.0123992 8.308944 0.115979195 -1.2462773 10.674635 19.732618 -0.64313406 11.469727 10.530991 17.481281 -4.34113 3.26119 -0.55349797 -8.750308 -13.953987 4.3802557 -12.274397 12.760036 16.53097 -6.9354057 -0.67516303 7.220958 3.1299934 4.5905833 4.0732684 0.21709412 9.4787245 -22.038685 8.097198 -0.8338576 2.2709508 -18.625015 9.379603 5.790217 7.6540594 -8.068334 -8.375542 -1.9231411 9.313748 2.3834348 -3.8925574 12.0471115 5.868197 16.387165 -10.09022 -5.812501 -2.8437212 6.3014627 4.186096 -6.4769893 0.91959983 13.815486 -1.6755005 4.7309723 2.4062946 9.755026 7.8953514 -11.286273 -1.8729788 0.21207362 -3.5276232 0.24021503 0.22719224 6.129312 21.094797 -17.721304 -6.119158 -12.199513 -2.4154975 13.132668 -3.0755665 -2.1695468 2.5200195 12.0601015 13.06552 15.532304 -0.8222557 -24.561352 0.21179453 10.07334 -20.54612 28.959896 15.070212 -4.3381987 19.577816 13.614562 1.3319463 -18.616943 19.402037 25.874914 -0.13277785 6.6484294 0.81401616 27.224176 16.671377 -1.9765873 -6.081527 3.3561926 16.308277 26.78565 -22.570465 -6.7639194 25.059242 -23.570276 3.694518 15.514422 -0.53654593 -24.393618 5.030661 -6.9108944 4.6235814 19.045364 20.112597 22.853514 -12.638151 -13.209943 0.84851557 -21.832863 -9.972977 7.043412 -11.523471 30.690811 11.016869 -15.137824 -3.4649627 5.681922 12.188547 12.842829 -5.847272 1.0812024 -7.1108265 23.362804 10.0737 -2.6915913 -4.521417 2.0019884 -3.045749 -6.2559457 -1.586823 15.350688 1.6574384 -2.2872512 -3.356461 2.5565987 -1.0453087 16.381746 11.290226 4.050028 -5.760145 -4.4053726 6.854203 3.1648574 -3.4088168 -2.6987522 -2.0988336 -7.2820587 -10.189465 12.148449 16.530771 2.3567047 4.2560143 3.1242683 -3.7409942 12.374481 13.258299 5.621081 3.6621573 -1.0937119 4.6127024 0.54023427 12.70683 -5.3803573 9.053864 11.771173 -0.9048726 -3.7887962 -9.477741 -7.633745 8.012057 -15.700215 -10.117034 -5.675058 2.7311807 1.0858898 -1.8172897 0.5333829 13.059114 -7.4875555 -5.217598 0.24628487 1.6943557 16.633926 -3.8074064 -3.3730159 -5.642204 5.02171 1.8369944 -0.9036036 -4.9527035 12.445145 -2.3795044 0.49998698 -8.677131 -4.15821 -2.8051696 14.278578 8.399555 4.9285493 0.95501345 -3.0783682 8.158111 3.9059587 -19.38699 -4.643429 -1.1330987 -3.1032195 -8.952367 -4.8340015 -1.7026427 6.2009 -2.8809934 8.875638 3.469301 8.220837 -6.275926 0.6899643 5.126232 11.912346 -2.2959735 22.939213 4.626739 -2.4963837 -12.319234 -0.8499502 1.8582072 0.69047093 -5.6454105 -7.8295746 2.007344 12.444803 -10.280897 -0.5441083 -6.123354 8.823873 -6.135128 14.462798 -4.4184685 15.231381 -7.8264723 1.1791357 -18.581606 -3.860657 8.267545 5.989586 7.1585727	Isovaleryl-CoA is a methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A. It has a role as a mouse metabolite. It derives from an isovaleric acid and a butyryl-CoA. It is a conjugate acid of an isovaleryl-CoA(4-).
7124	-1.2565084 4.18648 -2.312251 -2.080873 0.49973202 -4.70267 -4.5409255 2.6444204 -2.8895307 2.331327 2.6068208 -3.7032905 0.8190165 3.4268122 2.3535314 -1.9946878 0.9293067 0.8886765 -5.4500294 3.0381083 -2.7733397 -1.3547468 0.18397687 -4.6698403 0.055651635 -1.1205629 -1.1740661 3.2329838 -1.6175544 -3.1389766 -0.83761597 -0.3452973 1.9286711 2.6913602 0.07318723 3.3469813 1.7065672 1.0854859 0.9860329 0.83667654 -1.7225485 3.43865 1.2353867 -1.8128177 -2.06605 -1.2751722 5.203666 -2.048861 -1.6429827 1.7488505 4.5667963 0.50096095 1.5273168 2.470575 -1.0499637 -0.79593116 -2.3972497 -3.3569207 -2.9620678 0.1686317 -0.34384352 -0.6406385 -0.10004078 1.3108524 -2.5147054 1.5511459 -0.95367134 0.45555365 -1.1622143 2.146116 0.6195755 2.2708294 -2.04126 -0.17740884 -1.7278054 -0.5096096 -3.2530367 3.15102 3.1739016 3.9486864 1.4292831 -2.8717685 1.4767979 -0.22352038 -1.6850066 -0.50230944 -0.06667869 -0.49309507 3.341912 -1.3983582 -1.6273884 -4.866897 -0.49543545 1.6852773 0.683632 0.72954404 -0.10800338 -1.1387079 -4.4521027 0.11918172 -2.547659 -2.9776251 -3.046068 -1.9088033 2.2018232 -0.10408753 -0.3159653 -2.6979449 0.6633469 0.9563673 -1.1177304 -2.4338114 -3.6355646 -2.3483148 4.4629526 -2.6664379 3.404757 1.812332 0.58774084 3.8218524 0.8672831 -1.2709143 -3.6410074 -1.399683 5.3974867 -2.6893048 3.9445336 3.8802621 0.1523849 0.5635928 3.1631339 1.5865312 -5.4405804 0.8999702 4.335462 2.2077897 -1.7159641 -3.4846342 1.5480158 3.2853239 -1.5518988 -0.79208106 -1.0675809 3.149943 6.1614785 -3.5783308 -1.4563751 1.3245648 -4.4820895 1.5759822 5.7403545 -3.485668 -7.296566 1.0153191 -0.84076554 -0.39840502 2.394483 -0.07425286 0.80661273 -5.5123973 -0.5089535 -1.5595009 -2.8766365 -1.3043897 3.2196321 -2.8054254 6.7649326 2.1191595 -1.7183607 -1.8603555 0.15055606 -2.533779 4.6603312 -0.3852443 2.497531 -1.9351916 3.1191556 -0.043126374 -3.0716703 0.059411317 5.410298 -1.1874315 -3.145786 -0.29448664 2.8571289 0.4682274 -4.6626177 1.417083 -1.8596939 -0.5459986 6.2840676 -2.1512504 -0.41841102 -1.6951706 -3.8346946 -1.972686 2.123246 -0.3103668 -0.8411523 -1.5828478 0.41122183 -5.8531523 0.7623866 2.8847618 -0.16210096 1.2324196 1.5457882 -1.4994607 5.652752 2.9688053 -0.54514956 5.122459 1.774199 2.671383 4.7220044 2.0814428 -2.1525097 1.6346201 -0.0005212426 -2.313031 1.5125784 -5.8919525 -5.225458 -1.953918 -5.531593 0.83499926 4.095063 -0.8170661 0.9283158 -2.031104 0.9407232 6.3375607 0.32183003 -2.3296757 -1.7063406 0.31659883 -1.3516998 0.38125533 1.3151889 -0.71481556 0.60962576 -3.644706 -2.471516 0.15842068 -1.1099675 -2.5520687 2.5543215 0.41333777 -3.0979965 1.7071462 2.0784125 3.3844116 2.570196 -1.0381503 -2.9445016 0.79885596 2.8713925 -2.9729939 0.836974 -4.639418 -1.9376768 -2.1579614 -4.2516828 2.9069643 -4.454757 -0.54273134 -1.8956189 0.87247795 0.37271097 2.6502888 0.98421067 0.3460791 2.0341034 5.524169 6.5891533 -2.9228466 2.3306406 2.4135973 -0.68215823 -0.47943294 -3.4385052 -4.140296 -1.077161 4.1400805 1.1415842 -1.9367045 3.4783874 -1.0698488 2.0018282 -1.498879 1.615034 -0.20103514 3.6552882 -1.6803087 0.6149963 -3.0911117 0.9445251 0.5168912 0.91090894 2.7390513	Quinaldic acid is a quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a quinaldate.
70698075	-1.1125001 6.197828 -1.9252424 -0.33150768 -4.036947 -9.265652 -3.3368068 0.019137263 7.1564007 7.016154 3.5636322 -6.4814262 -5.1192865 11.532417 3.465611 0.025221288 10.576808 -3.4364965 -15.971639 5.800122 -2.5853176 -14.80018 -8.089591 -0.51552665 -6.832109 3.5299647 1.5928767 10.417908 1.6046422 -6.663476 2.6113343 -3.18098 1.5404533 8.120749 11.0982485 1.3812557 -1.3359153 4.8547263 -3.3823988 -1.3792284 -6.3884454 4.2984595 6.6896305 -3.3705266 -2.3955314 -4.927624 0.65236163 1.5472001 -0.25831604 10.547396 7.214339 -4.5202413 8.22601 0.41134655 6.3531466 4.493585 -3.6686049 4.856613 -1.3163748 -0.48108032 6.6151896 -5.9806595 -3.6697702 8.404495 -3.6881216 -3.471838 5.4501867 8.372156 0.5750313 -5.3894324 -3.4142427 1.2248656 -7.556192 1.0361887 4.451772 -3.8701873 -6.6661167 11.800724 3.46563 4.6667194 -1.7375637 -3.020198 1.3856362 4.6201444 1.2780995 -3.130015 5.7988133 -3.0466585 9.684306 -4.3798976 2.0857542 -0.08808598 -0.639827 0.59956026 -3.5941215 2.2462738 4.6249895 5.81747 -2.8368075 -5.0920753 2.2529151 -7.4527683 -10.72853 0.121463 9.653709 4.561805 -1.3336598 -3.6770523 -0.70476735 4.316056 -8.028002 4.0288157 1.7120255 -4.170189 11.71956 -6.678891 -1.9674402 0.17196938 7.1194024 7.4039164 5.5660715 1.7265308 -7.021506 -3.735587 8.008482 -13.847297 11.398097 4.0939846 -6.7453694 9.452019 2.7727194 4.046894 -8.112347 5.650269 15.368731 5.011161 5.131211 1.0958312 9.673672 11.439389 -4.1508837 -0.65967274 -0.45766822 3.2796772 9.5240755 -5.818367 -6.45158 6.5485353 -8.883268 -2.007642 2.9905217 -1.1570157 -12.823665 3.349856 2.0930898 -0.48636314 11.7430525 4.209274 8.49632 -6.8481355 -8.949046 2.7672231 -4.4939117 -2.9704986 -1.815327 0.0882687 17.322327 5.8659787 -11.1827135 -4.653605 3.3831272 7.7649565 5.5432043 0.14466223 -4.006728 -2.940602 3.706467 8.953533 -0.4052765 4.1307144 -6.1116285 2.679328 -10.695099 -2.2185514 0.8980422 -2.163683 -2.473093 0.6375421 4.4222894 -0.032237545 5.0596538 4.123124 1.7933764 0.7733879 2.2279463 2.7089481 6.1564717 -0.16150269 1.7910389 3.3622184 0.63108563 -2.8186743 2.7508886 11.049415 2.900869 2.3298252 2.754223 -2.8377106 4.0885906 5.037765 2.32701 1.0576447 -2.43429 -7.463265 -1.2919855 3.459693 -0.8317998 0.6700253 1.1969581 -3.246172 1.7485728 -8.665357 -3.5721202 4.868032 -3.3879251 -9.46639 -2.4946492 1.3598884 2.845514 1.7673881 3.9294252 3.5252357 4.5055814 -0.59992564 -1.1944299 0.4581693 5.6719823 -0.281276 -5.7271757 -7.6332893 -5.1982646 -2.7537696 -7.8225045 1.4589632 1.2687345 -2.8073525 -0.100248136 0.64808786 -4.405499 -6.447213 4.8394794 3.1458583 -5.865289 4.1391764 2.6649404 6.4718127 4.5455894 -6.752012 -2.840859 2.004727 -6.5746226 -2.528415 -1.788415 1.0138226 -3.5206375 -2.7252717 4.516858 -0.1821241 3.8664646 0.21515656 1.343941 -1.7512214 -1.5936421 5.1402984 8.897644 3.972708 0.15838505 0.8097146 1.6026517 -0.50817144 -9.127714 -2.9470289 -0.4232047 3.8389373 5.6927342 -6.517123 -8.915781 -0.48481828 10.514227 3.8885806 1.2494434 -3.8904245 15.054617 1.6913681 -1.606936 -13.945864 5.0281463 -4.1956697 2.2828188 7.429081	Yadanziolide V is a quassinoid isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a quassinoid, a butenolide, a tetrol and an organic heterotricyclic compound.
20348793	-1.0269884 4.6907663 -4.2452083 -4.993751 -3.837292 -4.001196 -4.427458 3.5448308 -1.9768524 2.0500863 4.266693 -6.2816834 3.006362 7.6832275 2.1219666 -5.3942113 4.389172 1.7253557 -9.32775 0.46298933 -1.2320234 -3.997657 -1.0331397 -6.468652 -0.50037235 -1.3824759 0.4823082 8.775855 -3.7849345 -5.8700676 -2.541495 -0.11097784 2.2563872 3.219565 2.4537983 5.9508023 0.14252973 2.9222746 0.6070918 0.9867327 1.3414179 -0.15457892 1.6339772 -6.9799294 -4.722901 -1.4453473 3.871977 -1.5250366 -0.51652974 2.9816422 6.5143313 -0.7363249 3.398727 7.537012 -0.5611042 -0.39460623 -2.3494186 -5.521101 -1.9175895 -1.2614396 0.26959485 -1.7965014 -2.3894157 3.7165096 -4.122581 2.3882504 1.3369615 2.8608277 0.47428864 3.4480948 3.5598412 3.1361854 -4.715058 -1.0456145 -1.8387941 -2.8802626 -5.748158 5.9279532 6.8938284 6.219298 -0.9576165 -3.6851835 0.78772706 3.4520533 -0.27343276 -0.14631283 0.67330116 -2.420014 6.510364 -3.7407691 -2.1403687 -1.3442143 2.3671052 1.1289037 -0.542114 2.2325644 2.5942018 0.23933826 -2.9324636 0.3210832 -2.0563576 -5.043184 -7.5080304 -3.7472796 2.2811 1.4098647 -0.09214033 -3.2611809 1.9210225 1.1329787 -2.5087054 -2.0591917 -6.7280793 -2.8127263 2.230387 -2.2923245 1.2632567 0.6223932 2.2851133 7.5608025 4.3369637 -0.45055887 -2.045887 -0.5825343 5.1908917 -7.754788 6.358254 4.016017 -0.05365044 3.197102 6.2582083 -1.2949438 -7.370883 0.4169094 8.885522 2.408622 -0.42421114 -0.90381837 8.181196 8.404631 -4.8869195 -0.72728664 -3.3946168 5.36596 7.7246943 -10.348327 -3.4832616 1.2013872 -6.8399277 1.6411018 4.761687 -3.9146943 -15.461211 3.5909493 0.51413274 -1.5712439 5.3770227 4.5865192 3.9836855 -7.474409 -5.1112294 2.880088 -3.4355059 -3.7854524 4.3727 -2.821099 6.6301384 5.522645 -2.9788065 -1.2899089 0.30281118 1.65892 3.3025775 -0.036726743 -1.1134394 -2.951388 7.4753 3.3817337 -3.8134217 0.14192969 4.948091 -1.6500089 -6.8819385 -2.025391 3.8161495 -0.005049765 -7.758397 5.4657717 -0.7364183 0.7409756 4.040853 4.551809 2.1212306 -2.981718 -4.3048463 -1.7365901 5.060213 -0.8607695 0.6099171 0.6064616 -1.5543957 -6.66046 2.045627 4.596697 -0.78336895 1.1332188 1.486974 -4.498676 5.2201324 0.851333 -0.50820243 8.401878 2.5378952 -0.52020776 5.8231688 -1.3751094 -1.10288 1.3749021 3.2833445 -1.7012653 0.28639317 -2.0648477 -5.246786 1.7273487 -9.111939 0.8583936 4.8379593 -0.6467491 0.67974097 -3.5860832 2.430124 6.0355153 0.77639914 -5.374352 0.48718968 -0.10536877 0.5885186 -1.6231593 0.4831593 -3.236165 -1.3602778 -4.0593147 -5.4221644 -1.1002094 -0.955976 -4.012087 3.5985823 -0.42981458 -3.8149164 1.6154494 4.327541 3.22711 1.2208104 -1.1766324 -0.8589727 -1.3037579 5.8914523 -4.108638 -0.07275027 -6.167919 -0.14001888 -7.896193 -5.467629 2.7614167 -3.4017732 2.5366073 2.716663 1.2978944 0.4825467 0.30496886 -0.8704144 0.080444545 4.2160244 8.207706 4.971403 0.9939737 1.8090459 3.2967181 0.85396093 -2.7450433 -9.772876 -1.575108 -4.43887 3.5146346 4.977325 -3.2344882 1.0263295 -0.0732492 8.375404 1.6627355 3.3032694 2.1504703 6.9351225 -1.0077515 0.96632546 -6.2285724 3.4724402 1.7062615 2.2898471 6.2200813	2-methyl-3-[(2E)-5-carboxy-3-methylpent-2-enyl]-1,4-naphthoquinone is a member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2E)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite of vitamin K1. It has a role as a human urinary metabolite. It is a member of 1,4-naphthoquinones and a monocarboxylic acid.
173745	-3.472886 1.2803948 -6.965878 -2.0242643 -1.7998435 -8.128334 -6.0326915 6.638365 -0.14009377 2.8148537 5.3055334 -12.277567 1.9159881 15.370869 8.969681 0.5539845 10.428259 1.4740582 -20.243235 2.274773 -6.8778534 -4.7829857 -0.90134525 -7.5313673 1.087236 -1.0112551 -5.2667937 14.401343 -2.3601966 -5.3753667 -0.8795056 -3.3749838 7.4795604 6.806954 2.0650415 3.234476 -0.91185737 3.6567497 3.1957107 -5.526082 -1.0871607 -3.6194298 -3.573924 -13.235781 2.1083097 -5.1650276 11.485456 -6.6442885 0.38525528 4.971629 8.794838 -3.1993582 7.91282 12.975358 -2.2529726 3.0083134 -11.515567 -4.356794 -3.7804651 -3.5053747 -1.4228305 -0.712848 -3.5477877 0.8441747 0.9272288 -0.09643864 3.9329884 -0.25381118 -3.7128956 11.010452 5.0760527 -4.0554657 -1.9128492 1.9221563 -3.6937687 -5.9171247 -4.7005343 7.689751 20.937834 9.507422 4.535571 -6.672265 -2.7336426 4.238462 -1.5143028 -4.9593854 1.7396477 -2.5838182 13.081211 -2.8925428 1.3526565 -9.019192 -4.3864555 -5.0893636 1.0825007 5.9318905 2.6219308 -1.9853318 -3.3523083 2.1811738 0.010622211 -7.4133472 -12.592002 -2.7618577 5.8542256 3.9438207 2.6944027 -3.7728171 2.8717914 1.9641542 -9.310732 -0.026292056 -2.6947193 -2.3407712 9.878201 -1.5063329 0.53892845 -4.045398 7.5778165 11.303276 5.823155 -4.182082 -9.753693 -4.142366 12.599564 -9.548961 9.096845 5.947481 -4.2600675 8.91475 3.396323 -6.2995224 -14.580135 1.6434252 14.6814785 7.248053 -0.30337963 -8.4857025 5.5780106 10.625205 -7.5954785 -3.0687325 1.0541596 5.843044 11.368565 -5.151394 -6.2889876 5.2989197 -12.486812 -1.9933306 8.449767 -7.0587435 -22.6691 1.8032715 -0.1017454 -0.2664716 7.1702256 0.87671995 -5.1554236 -2.940312 2.0149326 -0.55416334 -6.5751123 -2.6473873 7.841794 -4.4182324 12.912447 5.6419663 -3.5261614 -9.009182 -0.35871074 3.2651699 12.747744 -10.107838 5.8392835 -4.2913656 4.8398304 -0.6512339 -6.345513 6.837888 4.50627 -0.7740071 -6.539536 -8.388004 7.0858364 -2.4922264 -12.017059 6.9844313 0.7929947 1.5087944 11.206526 -2.5033345 0.0023935903 1.1593045 -11.642757 -2.1604667 6.1078057 -6.2288437 0.32539943 -2.3779233 4.6143327 -14.866257 8.828186 4.1089754 2.3013985 -1.2074025 -3.1608117 -6.794396 7.168116 3.214175 -10.445533 16.074883 2.2117257 1.2578043 9.308469 -0.2973153 -0.7358047 6.519014 0.63703305 -2.2025926 7.458904 -17.473886 -5.2033334 0.016100079 -7.5107975 -2.261369 11.978168 -11.969459 8.793746 -8.600963 8.626708 11.795241 7.2368307 1.254727 -2.8884752 -0.14062515 -4.0550156 1.7119526 1.1508529 -2.545479 4.7904935 -16.357199 -8.239661 3.5308287 0.65134805 -2.21475 9.534736 0.4312902 -4.9700437 4.6893024 2.9141347 9.82809 11.876298 2.475604 -5.704989 1.6307803 4.7067876 -12.444724 4.5366416 -8.562157 0.49600577 -5.1660137 -4.872551 1.8960536 -13.790136 0.31945798 -0.6072906 4.073021 3.2342062 4.5900264 8.701364 -8.02031 1.9118234 24.140638 17.24081 -7.5737796 7.4935465 13.291926 -2.2090793 -4.5275826 -17.469881 -15.20702 -15.854256 5.6578465 9.302988 -9.476774 0.79051435 -4.3732 8.449782 0.55035275 1.3297269 2.58912 14.903386 -7.5381427 5.394513 -7.6639256 6.207626 2.23007 7.6298146 2.8917847	Eosin 5-isothiocyanate is the 2',4',5',7'-tetrabromo-5-isothiocyanato derivative of fluorescein; exhibits phosphorescence with an emission maximum at ~680 nm. It is an organobromine compound, a fluorescein and an isothiocyanate.
6405	1.0871583 -1.7664031 0.5570319 -0.13758661 -2.3369272 0.299431 0.51163584 0.8093915 -0.69872826 2.921131 1.4213531 -0.36266932 1.0591849 1.7196246 0.29979634 -0.6667798 4.400345 -0.16944367 -2.2754724 -0.3418461 -1.4010025 -1.3582275 0.8272096 -2.64327 -1.8750982 -0.8805644 1.1066641 3.9784825 -1.6630869 -0.91477346 0.1589267 0.00748688 0.3518034 2.9038517 1.5962702 1.5814886 1.9735209 0.5302025 -0.787938 1.4430225 0.18837638 -0.28091812 0.4801688 -1.8667331 -0.8325447 0.09751718 1.8807076 -0.60079604 0.471313 1.7300414 1.0264771 0.1905382 1.9184128 0.43390638 0.47242737 2.5548697 0.46840945 -0.66637695 -0.13737758 -1.3912836 1.8236344 -2.9055 1.522297 3.2091951 0.76718986 -1.2410295 1.2607968 -0.030560702 0.68758744 0.29588765 -0.77058446 0.8235388 -2.4136837 1.7391804 0.8003653 0.51308054 -0.8663212 0.5826569 1.1687042 -0.45796052 -0.1933161 1.4599279 0.69397134 1.9226521 0.5682201 -0.9156558 1.3776081 0.24433962 2.36028 -0.32048053 -0.25118905 -0.36208725 1.0852598 0.70092285 0.33934134 2.1542537 1.0329643 2.2366276 1.4012232 1.0516175 0.41764027 0.47588933 0.898823 0.34923038 -0.8172158 0.36472696 -1.5573678 2.0488565 1.4149123 2.8000443 -2.063006 -1.3958504 -3.0863914 -2.554233 -1.3170729 0.5140391 -0.1728581 0.7874876 0.39915556 1.3252095 0.33490738 0.1930823 0.7335482 -0.15469141 -0.75396913 -1.9902176 1.5104461 1.7664344 0.25848797 3.4262726 1.3266627 -1.2202264 -2.076365 0.7375281 0.30985093 0.11961749 0.22800878 2.199658 2.331918 0.50005406 -3.2244256 -0.69982374 0.20566785 1.031974 2.1805084 -4.1300974 -1.5339293 1.3926456 -1.7112163 1.1431235 -0.85385835 -2.0685682 -3.033274 2.5106382 -0.30476028 0.0035055634 -1.0826461 1.5705773 2.3831122 -0.42928305 -0.36134765 1.1138957 -1.862968 -1.682012 -1.2798393 1.4253111 2.2561262 2.928438 -1.4718885 -0.7111698 1.9742904 3.5018435 -0.17965017 0.9471987 0.19410792 -1.4617772 2.5360098 3.1658435 -1.7363441 0.06208706 2.112619 -1.2010294 -0.7348697 0.5989562 0.5874604 -0.8033883 -0.78519493 0.8571664 -0.47021398 0.69415754 0.2661739 0.7650432 0.5578288 -0.69076324 2.8702607 1.9833902 0.07418707 -1.4616373 0.41234982 1.109157 -0.12256664 -0.46139002 0.6544735 0.31905955 -2.131429 0.43703118 -0.47658592 -0.8976114 0.76683336 -0.14957792 1.5151831 0.5591402 0.073609024 0.19340664 0.5610501 1.2499554 -1.1093243 0.399122 1.1908563 0.8417653 0.74754155 -0.623739 -0.6297705 0.3423894 -2.7442703 -1.0490324 -0.60960376 1.202197 0.6131855 -0.030339718 1.2292234 1.2501309 0.10761361 -0.116970524 0.2030664 0.3764324 0.8390562 -0.254266 -0.32977304 -1.8376737 0.0632359 1.7897568 1.4679055 -0.71009135 0.4806236 1.4723521 0.28436345 -0.39750674 -1.5397315 0.06880035 0.7554575 2.9752414 1.1860654 0.88375974 -1.1338854 -0.8017937 -0.3444488 -0.5260782 -0.2500227 0.5064808 -0.079861805 1.8428257 -1.5206579 -1.6285046 0.23027244 -0.048280284 1.3528016 -0.47051588 1.6811136 0.5276569 0.44130188 -1.5412619 0.26739785 0.6440094 1.1579955 -1.1983318 -2.102294 1.2832991 0.036975116 -0.35771543 -2.861089 0.46862784 -3.0307012 0.07879999 1.3196015 -0.3912795 -0.9026858 -1.2127821 2.0016491 2.071501 2.54455 0.72461194 3.116667 -1.7450986 -1.0195918 -3.1744573 -0.0825946 3.016671 0.79351836 0.31714767	2-methylbutan-2-ol is a tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has a role as a protic solvent. It is a tertiary alcohol and an aliphatic alcohol.
456309	-0.55940545 8.409434 -3.4233727 0.65709037 0.81349206 -2.5658073 -13.778294 -1.2326624 -5.708049 6.1929 9.317537 -5.215966 -3.488153 13.021894 -3.4478858 3.86741 9.907299 -2.4963884 -12.294598 7.3684397 -14.714507 0.7118379 2.2332797 -6.564257 -7.428311 0.3988828 1.5187541 7.2486773 3.689652 -0.065246575 -2.6177745 4.9777894 5.121464 8.657081 0.45581457 2.0498593 11.638614 0.66363084 -2.7698321 -2.4527802 -6.1717844 -0.6150471 1.0962222 -3.4138842 -6.0428963 -3.5732746 8.576483 -5.283938 0.42857295 0.3971871 6.977031 6.171096 5.6121407 -1.4530323 -2.356367 5.4177685 2.135287 -5.3957524 -6.6089945 -3.0821826 5.1735215 -0.29860318 1.8449413 2.016212 0.26750624 0.46563238 3.0707269 2.962308 3.7487066 0.71971667 -4.454951 7.882067 -0.529937 -0.70462596 -2.7096543 -3.9927816 0.5324803 6.7364397 12.635398 0.8449478 6.881099 -4.242181 0.20285058 1.1672304 4.7842546 -6.6679616 3.8053906 0.1864126 14.404145 -1.6074913 -7.6383343 -14.40884 1.5054512 1.2768173 -0.62654644 5.7712126 1.9125946 -1.2584434 -6.677914 4.670959 3.280501 -5.1555285 -1.2039168 -2.6171007 0.23154524 4.8095555 -2.0999968 4.6833353 0.21719427 7.1562304 -6.982123 -3.6692123 0.38222104 -3.5501673 2.4117072 -7.9330764 -5.889211 2.506011 3.0120265 3.9200053 5.870922 -5.790838 -10.95277 -4.9048514 4.57783 -7.9995165 12.790315 9.182417 0.48361525 7.8900943 6.3431716 -3.1377435 -16.653324 7.486499 11.623668 6.499522 0.5054719 -5.9673734 1.715677 4.5511045 -1.9766083 1.6491209 5.866573 12.976864 9.946434 -12.714483 -6.460429 8.960078 -7.8252516 4.7379565 1.7772212 -7.3172307 -8.278526 6.3976183 -2.9454837 -4.3289514 7.558902 6.1017733 0.9886011 -6.515073 1.8238672 -2.0099204 -7.8503294 -2.1709294 -4.762349 -5.7482944 14.143405 -0.04579937 -1.8996804 -5.153805 -6.7404227 -2.1592731 12.57291 -3.1615872 9.663773 -8.122004 7.35634 1.7217262 -3.6671276 4.6167684 11.381391 1.7891983 -2.6723967 -2.54336 12.02388 -1.1683533 -7.6853275 1.6347464 3.8108482 3.5501223 16.40666 3.8217466 1.10297 -11.543475 -3.0606632 -0.9018308 2.4955978 -3.67765 -4.2888093 5.1923165 7.4692683 -1.0198839 3.2917113 3.097445 0.32543904 5.8800306 -4.7090473 -4.714052 6.794563 5.5067573 -1.2469276 6.619047 1.3847342 8.3555565 10.568589 6.197782 -3.5674496 3.4504964 -10.040436 -2.0586748 9.066606 -12.332967 -7.267072 -10.109873 -7.4484253 -4.4783697 2.5814192 -2.2177868 3.4235828 -1.4215364 2.943793 14.788989 4.797812 -2.802987 -0.26444468 4.8209524 -3.0526066 6.6352105 4.220842 -3.0441992 1.2339406 -5.1521783 -4.1439004 8.826704 -0.8324406 -0.16827847 7.4804506 5.760298 -9.508789 1.2950706 5.202002 11.593307 12.55947 0.16506965 -11.510769 3.3302298 4.7428017 -10.668822 2.14715 -5.5537214 -5.969045 3.3232813 -7.008343 3.3120177 -10.664628 -5.200557 0.4762996 -2.3424911 5.188535 4.608856 5.321512 -1.0795853 3.0932279 5.8518076 20.169106 -7.561438 2.1387346 0.25009182 -3.7681706 -5.2133827 -12.212992 -4.886543 -11.455326 7.0303264 5.2456274 -4.253988 -4.07481 -9.509832 1.7334764 3.2654657 5.1383953 3.5314455 10.411799 -5.1563387 3.1149628 -10.865457 -0.24230932 8.376016 1.3928764 4.939279	(+)-(11R,2'S)-erythro-mefloquine is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (-)-(11S,2'R)-erythro-mefloquine.
160883	3.582574 7.982388 0.94049495 -4.1366844 -0.37509337 -6.775462 -8.18211 0.9318127 -2.2134936 4.8005714 5.335236 -3.8873825 -0.52315 5.194852 0.36749065 -0.42179504 3.762276 -0.47861642 -9.4788065 6.4835515 -4.394206 -3.1672697 -5.5215087 -6.3438225 -4.645954 0.043704122 -0.71229553 8.822598 -1.99822 -4.9878564 0.76767844 -2.9453292 -1.4523729 4.2858176 7.3931303 -0.3784034 -1.2221088 7.256075 -1.3320181 -0.770496 -6.4160323 1.9754288 4.5318837 0.13928175 -4.007026 -5.314905 4.099984 -1.3677688 -0.83464336 6.3010397 7.506416 -2.9144046 4.110555 -0.60592675 3.161104 -1.9675287 -1.1240076 0.6526185 -4.3158245 0.7375103 0.29046795 -4.4542956 -1.1600399 11.807278 -0.48345363 3.4148805 -1.0585535 -0.48995233 1.5910692 -0.5464859 -3.5924938 4.553203 -3.8921635 2.351487 -0.11456906 -1.7311841 -7.0519395 9.057516 1.7100292 5.040844 -4.0706296 -0.9915319 1.3260067 4.1165175 -1.634766 -4.416654 5.266573 -0.95972216 12.774987 -2.8880384 0.20121984 -2.4099402 -1.7800323 3.383666 -3.1311817 0.94895065 1.1226358 -0.5725053 -1.6848749 -1.5805588 2.1795957 -2.530502 -7.101209 -1.6235551 1.040379 3.8655488 -2.3988554 -5.7257967 -1.6424931 5.606348 -3.112797 -1.0895157 -0.47127208 -1.9334958 6.434891 -4.6650467 -1.1909821 3.7394278 5.2561893 3.4003937 3.238144 1.9140549 -6.5122485 -3.580043 8.135353 -12.65126 10.667984 5.485677 -0.3525461 4.102017 5.272866 0.5871319 -8.881544 7.8356743 8.272585 2.33443 1.4355713 -0.75676584 4.3198366 4.3020773 -4.8816867 1.7033426 0.8719935 2.3052056 10.341819 -6.287427 -2.9823804 7.5847025 -6.8202376 3.339968 5.0012193 -2.0343237 -8.390852 0.54208565 0.52637786 0.63609403 5.702626 5.1032205 7.383618 -5.124963 -9.442448 -0.7035265 -6.779834 -4.0727835 -1.5891542 -1.9364843 14.614486 6.642164 -7.088241 0.51585484 2.2254546 2.43161 3.92579 3.4898775 -1.4013925 -1.3465623 7.6014404 7.322749 -6.6959906 -2.1234758 0.678687 3.9571707 -6.5025797 0.12365817 3.2297866 0.51057786 -2.5063472 -0.7180276 1.5809968 1.905657 6.8160133 5.1283875 -0.1272242 -1.5117909 -1.9144248 -0.7256345 4.1639256 2.5496724 1.4407055 3.686886 1.1413376 -5.21101 4.925711 7.9422398 5.222397 -0.42172068 1.2657299 -0.32593286 3.0716953 7.1959634 -0.565615 -1.4196874 -1.9360553 -2.473384 -0.87766576 5.051525 -2.199122 -1.3430679 3.0532122 -3.4043787 0.90721434 -4.9374857 -4.0968933 1.4179733 -10.070475 -3.7259552 -1.6102724 -0.48395053 -0.0041180104 2.6397407 5.58509 4.8838205 2.6933618 -0.77619964 0.21876091 3.6462703 3.9081893 1.4701272 -4.696651 -1.713168 -1.5570868 -5.61257 -1.8295118 -0.3868554 0.53776115 -1.6668273 2.3987272 -1.022212 -5.2165575 -1.1925257 2.972513 5.7069 0.19437113 -3.0288606 1.367824 2.702198 4.3669076 -8.235719 -2.2673738 -0.965516 -3.527198 -0.5031765 -2.0362031 -1.2562164 -2.0764847 -3.1640036 -2.6156747 -1.8888446 5.960448 2.2408218 -0.54867274 -3.2366018 2.502862 5.218963 11.571974 -0.22275585 0.7866823 -3.2617455 -0.21094775 -2.5509365 -7.0385776 -6.6577845 -4.7585425 3.7983758 4.2359295 -3.46557 0.50114846 -4.8573036 5.012053 0.21423781 4.1851153 0.023461558 11.106171 -1.9696809 2.6885643 -11.341391 0.86072975 -1.5458188 0.79365695 5.53258	Butylscopolamine is a carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (2R,4S,5S,7s)-9-butyl-7-hydroxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an epoxide, a quaternary ammonium ion and a tropane alkaloid.
5281635	-1.9084362 1.5623035 -1.4223243 -2.3070316 0.67593753 -7.619893 -4.662884 3.6192164 -0.22921585 1.0374976 6.4280777 -7.947286 -0.18484062 10.205592 6.740303 -1.0337634 5.4841123 0.121197246 -10.144285 3.8405693 -3.8338373 -6.022951 0.4837075 -5.3323703 3.174005 -0.5962541 -0.8828274 5.775866 -2.811318 -2.0317018 -1.2015115 -1.3640144 4.111728 2.7085004 0.15877812 2.8725085 0.74149233 2.1671944 1.3209102 -1.5317273 -1.1029787 0.80419195 -0.56880593 -6.486498 2.4779139 -0.7374784 7.074272 -2.4831722 1.8117249 7.039795 4.8817267 0.11006739 1.9482015 3.863315 -2.275373 1.8773973 -6.050573 -4.558022 -2.422512 -0.7484874 -3.0531707 -1.9602494 -1.3038372 0.18052876 -1.0615275 -0.83581483 0.7237035 2.291999 -1.776588 3.9653983 3.3511405 -1.3222133 -0.22024627 1.0269055 -2.5404873 -4.883318 -5.7628794 9.523354 7.167523 6.2941093 1.7298481 -4.236742 -0.13605759 0.19829038 0.77093405 -0.48943374 -0.08056289 -1.8550504 7.9531 -3.6228783 -0.39964786 -6.313261 -1.4885111 -0.30340028 1.6244513 0.11713384 0.98943955 0.51657236 -5.5818048 0.686205 -1.2928357 -6.5919557 -6.7525697 -1.244149 5.1784673 1.3224356 0.265746 -3.5924516 2.424553 -2.331461 -4.637015 -1.0750409 -1.522643 0.15041317 6.9434934 -4.3914485 1.3201396 -2.0894523 2.5199304 7.7325497 3.8614538 0.4292378 -5.185337 -3.1603863 7.1227636 -5.271538 3.6765494 5.4707437 -4.020263 1.5933973 2.6594195 1.3944328 -6.3476357 -0.2557434 9.482159 4.9639206 -1.8923256 -4.1632767 2.5179272 7.17575 -2.8514519 -2.65838 -1.4259752 5.874758 9.333124 -4.560254 -0.56837183 0.3553857 -5.5492764 -0.2517587 7.9876037 -2.7684414 -12.292977 2.3910756 -4.073153 2.0452993 5.0971446 0.8448886 -0.5087026 -7.483507 -1.5574206 -0.054180413 -1.2892035 -3.9115694 8.647562 -2.7552056 9.463772 3.4504862 -1.9061882 -4.6714005 -0.30266824 2.3370206 5.8999476 -2.3960261 1.4320822 -0.58253205 3.5853727 -0.12856652 -3.482506 3.5675592 4.368333 -2.1778247 -8.224484 -2.7630026 3.2516212 -1.661574 -5.197976 2.8215704 -0.7551399 1.5222337 5.881846 -1.291721 -0.15441611 1.0254331 -6.790872 -1.0716263 3.7249777 -1.5910408 -2.9229896 -2.5422745 1.4115977 -7.9727874 1.6913631 2.7015343 -1.6052005 -0.75260687 -0.86160886 -2.3947365 4.2684517 1.8214409 -1.7614583 5.393375 0.06964938 -0.018387355 3.740963 1.3993512 -0.9264043 3.7050657 -2.4577541 -3.7978365 0.88898534 -7.1838646 -5.05994 -3.3879025 -4.812726 -1.3162919 6.733541 -2.7133377 1.4807684 -5.0323 3.631538 8.369385 2.8701262 -1.7420309 -4.5109787 -0.71410465 -1.7854855 1.8953991 0.120834604 -2.827779 1.378545 -5.4116855 -4.787184 0.075972155 1.8968636 -1.7618308 2.997844 -0.17614093 -3.14514 1.327239 1.7022927 5.409565 2.4748886 0.6037511 -3.7302423 -0.87846464 2.7794309 -4.5248947 1.2439109 -7.003575 0.25868657 -4.951816 -4.623684 5.0279326 -7.3937173 -0.15689297 -0.90548176 0.15313001 0.87415075 5.040289 4.117823 -2.7866714 -0.6772305 10.068666 8.570422 -1.5806344 3.7483974 4.9623375 1.2580373 -1.4420598 -7.272423 -6.0949316 -3.8589916 5.5337324 4.4896326 -4.367989 2.7497928 0.24755715 6.998042 2.1184292 0.70297706 0.6631392 5.939549 -1.5356873 1.8369237 -3.8013299 2.7786644 -2.6422982 2.1274974 2.6134045	Gentisein is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
3290	0.9592161 6.862208 -2.517935 -2.047491 1.4431427 -4.5415864 -8.874875 0.98153704 -8.789614 4.5207934 6.9007473 -6.1611614 2.1657274 6.7045517 3.8584146 -2.7010937 1.4474013 1.7633667 -7.3918753 4.3328223 -4.3578997 -0.16104564 -0.55470204 -6.2568083 -0.8489833 0.3811216 -2.3650594 6.4736824 -1.4228237 -8.685325 -1.4172329 -2.054827 -1.5329685 3.4243467 1.1910653 3.0457592 1.8020673 4.3124127 -2.3136322 0.26620063 -3.2122195 -0.15016001 4.4301014 -3.257373 -2.1934915 -0.62329376 6.9709773 -4.484361 0.44694588 -0.7857666 6.747691 -0.6506938 3.8513808 1.1688361 -3.8616443 -1.5581584 -0.8430257 -5.408175 -4.936194 -1.6936789 -1.3354675 -1.5151563 -0.06404738 6.0042825 0.3960616 2.1011288 -1.413083 -2.007094 -2.5745585 1.5699384 -0.45275706 1.7446477 -2.2898345 -0.028749287 -2.4140408 -1.8775945 -1.639205 5.8261247 6.332324 5.8423076 4.5047717 -0.6360834 1.8939165 3.8073244 -2.3891323 -0.89875597 3.9242363 -1.1255352 9.6167965 -1.9439464 -0.7157816 -4.2809277 -0.2333773 0.29121655 0.013505466 4.6147895 -2.4840786 0.7665085 -3.5154166 2.4286222 -2.388867 -4.404564 -2.8572917 0.16010043 -0.28099084 2.5409932 1.6420445 -2.9518735 -0.9947654 5.0641146 -2.5001156 -4.7330265 -8.167973 -4.773636 4.4571986 -1.4619213 1.8927197 4.9039173 -1.3513908 6.352199 2.9514904 -2.1382408 -4.0984106 1.2388309 7.6607356 -9.701633 6.275639 6.2164755 3.6402507 3.3490696 7.9501996 -3.9664986 -9.183355 4.1588182 4.8916535 3.2844093 -1.0954229 -3.6419969 1.3105376 2.074858 -4.642754 3.240536 1.0727551 0.7527411 10.169141 -6.4864607 -1.6037017 3.435319 -4.467028 2.453955 7.5874715 -7.1805334 -9.548447 2.5088017 -2.4852073 -2.934269 1.0781583 1.0472684 2.674 -6.292791 0.06188401 -0.83869934 -8.521089 -3.1973262 3.4878385 -1.4396628 10.260744 6.09051 -2.1234758 -0.65994954 0.24832773 0.43625748 6.052488 2.2294917 3.6513188 -4.852787 6.284 2.1227999 -9.185277 -1.1118921 7.0982413 2.1434703 -4.5098677 -2.632837 3.9942513 0.31099975 -7.4714303 7.2324038 -3.6580255 0.61963165 7.8744144 -0.22580177 -1.1475582 -1.8301345 -2.1676261 -2.7196422 2.3488255 0.32591003 -0.012714323 1.5612998 4.668315 -8.631692 0.3374892 0.48202762 2.1045644 0.018712029 0.96303576 -3.957234 3.1533365 1.8921603 -0.713462 6.833838 4.7822213 2.9112077 5.022443 1.9169006 -2.5465453 2.9482367 -2.1746094 -3.2131515 3.2922156 -9.257702 -5.1876664 -4.7896566 -9.720146 0.6791405 4.8462725 -4.0882807 2.127872 -2.3750274 5.0708046 8.913007 3.1171608 -2.3643951 0.01567781 0.33708048 -3.2566624 0.8985348 -0.02453837 -0.9253489 0.67650056 -5.119269 -2.5795555 1.2409763 -2.6796334 -1.4814979 4.9174204 0.21006769 -5.902602 3.6546302 3.675531 7.6583343 6.260487 -1.4541725 -3.3050952 -1.7434313 3.2558835 -0.97929657 -2.2101855 -7.503771 2.0064685 -1.0766741 -7.294588 1.284702 -3.351602 -0.32120037 -1.1124243 -0.5762819 2.79257 4.9687824 0.70670956 -4.3765345 1.2136163 7.2566824 10.865558 -4.0597773 2.0262983 5.205013 -0.5287858 -3.460997 -6.996261 -5.1840434 -4.9602733 6.8845644 4.822761 0.6353266 5.112284 -1.4413886 2.8266132 1.1665237 2.329982 3.9876285 7.012675 -5.1257024 4.0076323 -4.7239866 0.9217313 4.150516 1.9020997 2.072103	Profenamine is a member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease. It has a role as a muscarinic antagonist, an antiparkinson drug, a histamine antagonist, an adrenergic antagonist and an antidyskinesia agent. It is a member of phenothiazines and a tertiary amino compound.
534994	-0.3343932 0.4728759 -0.8030651 -1.85677 -3.1746788 -0.6467649 -0.69345474 1.4520998 -0.45115143 3.4181015 3.4835477 -1.5883381 1.0441041 1.994308 1.7777534 -2.8936107 3.5386992 -0.596402 -6.09385 -1.2159796 0.5057123 -4.401635 -2.465316 -1.6398454 -3.0799928 -0.14552696 1.1840278 6.77942 -0.96636194 -3.0271804 -0.14002876 -0.7172164 0.31112838 1.7650915 5.2400465 2.223034 0.3081588 1.962035 0.28087795 -1.1399 1.2244599 0.28581965 1.5115969 -3.3080523 -2.4255636 0.59423107 0.36521882 -0.041174162 0.14561152 2.7136483 2.503349 -2.1975443 3.3739455 2.1097648 1.3826932 1.6426154 -2.5555193 0.12300127 -0.48734996 -1.8353153 2.6513753 -1.8238387 0.1523565 5.2447124 -2.8579996 0.9663029 2.141901 0.15423995 2.6570604 -1.9997923 0.63546956 1.0430223 -4.521612 0.95788664 0.57577837 0.24367501 -2.237912 3.2817218 1.6513937 0.44812572 -2.549296 -0.16483076 -0.722329 2.7982361 0.9518744 -1.299983 0.31168303 -2.5740607 2.7374024 -1.2121081 0.14316908 0.5606482 2.595428 0.042503357 -0.18399632 0.49812764 2.1995664 0.10999899 0.41263825 -1.8538373 2.200976 -2.480372 -2.807917 -1.0072349 -0.34775463 2.7625017 -0.24702996 -1.4318874 1.067917 1.7920837 -2.288385 1.4961908 -3.13741 -1.9175596 0.6805319 -1.9107362 -1.1868628 1.5341271 2.005784 5.45242 2.020026 1.2157218 2.830979 0.86685306 1.6048121 -7.2849603 4.223264 2.8920012 -1.8502866 3.3622124 1.8381782 -0.38225234 -4.5979238 3.074812 4.345689 -0.27768034 0.5039554 1.3174627 7.133583 4.5306954 -1.9816692 -0.46065336 -0.99817723 2.675613 2.4547892 -7.8172503 -2.8038688 2.5745203 -4.823594 -0.8750076 -1.9493325 -0.3747949 -5.4789996 2.210695 2.378886 -0.6068627 2.2185493 3.9624767 5.5204577 -3.1098182 -4.8785534 2.0129464 -0.4020007 -3.3754482 -0.01806774 0.35965312 2.9043548 3.9464772 -4.1003857 0.065066695 1.962067 4.906531 -0.14642383 0.7393845 -2.7491345 -1.0740372 3.552857 3.265329 -1.5949838 -1.7547004 -1.1385016 0.10209441 -4.176546 -0.230315 2.362969 1.4846078 -3.6327844 0.57066137 0.6594034 0.10188311 2.0333705 4.2483444 1.4500772 -0.8967738 2.8409958 0.47968245 4.337175 -0.061875544 2.0650845 2.3342998 0.017541252 0.6934304 1.5284599 3.4742615 -0.18706311 -0.11809666 1.889734 -1.4674246 1.3297448 0.80269855 -1.8972533 1.2494117 -0.0029941574 -5.315887 2.0119953 -1.2965659 1.7077212 -0.38240656 1.8951823 0.58629465 0.7705171 1.9905804 -2.7371037 2.0903378 -3.1080272 1.9199075 -1.593121 0.8371627 -0.07893944 2.4536977 0.41430575 1.1019132 0.27780637 -2.0237741 1.2371254 -0.5781467 1.2885741 -1.4965482 -3.5173564 -4.5871468 -0.65641123 1.609018 -1.1929955 -0.41631016 -1.1549747 0.539356 -0.42375 0.6761583 -3.1102836 0.8340187 0.8347819 0.09554416 0.20295358 1.3791046 1.2050534 -0.048119277 2.0027688 -1.726486 -0.7192192 -0.74390626 -1.9944913 -2.7008433 -1.8031172 -0.28693002 -0.70047843 1.4125879 1.8155211 1.0542444 2.1881588 -0.73392445 -1.4114712 -1.9635347 -0.035189092 2.7488394 1.5654715 1.8357986 -0.13976656 2.8583193 1.3681247 -0.17482013 -5.6416955 2.8270454 -2.1441147 0.9639993 2.2540185 -1.0239205 -2.9870136 0.264603 4.9619365 3.789526 3.4048176 -0.18670219 4.694916 0.68645185 -0.9684062 -3.9116836 1.1402055 0.45723096 1.2293926 1.3554586	2,3-epoxygerianial is an epoxide resulting from the formal epoxidation of the double bond between positions 2 and 3 of geranial. It is an aldehyde and an epoxide. It derives from a geranial.
164950	-1.3493685 3.8084054 -1.5775733 -1.9283955 0.83140135 -5.0715647 -6.0604095 2.2214627 -1.258104 2.32674 5.7628436 -5.7221694 -0.4856006 9.165039 4.5588975 -1.768942 3.3656676 0.024240255 -9.326092 3.558348 -2.9856737 -2.6934173 -1.0662283 -3.3896742 -0.7092888 -1.1033378 -1.4472123 6.06216 -0.9789283 -2.2235358 0.19252607 0.094626494 3.0925088 2.7088537 1.4194856 2.4386253 0.99091893 2.46605 1.316902 -2.3183572 -0.28299055 2.919319 -0.41484898 -4.300532 0.9960116 -3.1798987 6.0316525 -3.571971 1.307919 3.6947129 4.5544877 -0.8088115 3.0377827 3.6546512 -1.1155933 0.32756495 -3.8150818 -4.1429987 -4.220293 -1.054295 -1.4704822 -0.72974366 -1.3256699 1.9342551 -1.372807 -0.54717153 0.22029483 0.9102082 -0.5151631 3.0078797 0.08250454 -0.48811528 -1.4143391 0.9736052 -1.7668188 -1.7331187 -4.298509 7.451716 4.776493 5.586262 0.23992543 -3.741534 0.7612487 -0.3232583 -0.7268615 0.027371839 -0.23331526 -1.8415561 6.2890587 -2.0557742 -2.013262 -5.2058167 0.6782165 0.11156082 1.8346288 1.1697122 -0.06597864 0.65756774 -2.8087919 -0.23365563 -1.8073674 -4.7667828 -4.8009133 -2.0490363 3.1899424 1.5537832 1.1709605 -4.193818 2.297618 -0.16874708 -2.652984 -2.4511743 -4.6870885 -1.775529 6.6653004 -3.4146883 2.2911837 0.06827942 2.16228 4.6158237 3.2106292 -0.5200271 -5.0553718 -0.9534527 6.7940645 -5.5716205 4.7645774 3.3329391 -2.2701163 2.141061 2.8985438 1.2045597 -6.202036 1.8374839 7.118592 3.3475575 -1.8625402 -3.8008454 1.1788267 5.4412475 -2.946648 -1.5647808 -1.274578 4.416703 6.9997587 -4.389761 -1.0802314 1.4319704 -5.9324365 0.49159765 6.856677 -2.3363574 -10.380268 2.0224445 -2.0366704 1.1012977 4.089945 0.7378957 0.6277276 -6.470768 -1.3541445 -0.17321427 -2.8161106 -3.1327932 5.5036902 -2.8024082 8.482781 4.4705057 -2.504026 -3.0987084 -0.00672026 -0.88133836 5.379637 -1.6013504 2.2350383 -2.3954968 2.6732953 0.03340821 -3.006326 1.0495749 4.3622885 -1.188158 -3.8016567 -2.342676 3.0672872 -1.4845897 -4.6886997 2.234945 -1.0658883 -0.16458912 4.954644 -2.9973469 -0.4190544 -0.96681273 -3.876199 -1.4612858 2.2657013 -2.1459951 -1.2988621 -1.6354122 1.4098599 -5.9570594 1.6880277 3.3163705 0.11947714 0.8139844 -0.5597903 -1.1338322 5.470048 1.8380144 -1.8002754 5.116981 0.63364744 1.3295796 3.3666341 2.1609344 -0.99142027 3.428194 -1.4184653 -2.217582 2.1884005 -9.014598 -3.8484116 -2.391979 -5.3560085 -1.0901643 6.554187 -2.3168628 1.8909277 -3.388224 2.007754 6.374132 1.9068878 -1.9409709 -2.6623292 0.22373033 -1.5894265 0.495531 1.2074252 -1.9049858 1.1397392 -4.4712915 -3.0243158 -0.123957604 0.59286493 -1.0460598 2.529765 0.16388692 -2.5181282 1.0609727 1.0590498 3.5706742 4.0038056 -0.88328433 -2.9151337 0.14984205 0.84519625 -4.4554996 0.846063 -5.1680865 -1.3729517 -2.7103305 -4.6718793 4.9849477 -4.996647 -0.10778949 -3.5905206 0.7355944 0.028975636 4.6312504 2.504221 -1.912332 0.9789501 5.9007163 8.664726 -2.913752 4.186943 3.6172147 1.1465858 -0.47270283 -6.3950152 -5.867568 -3.834035 5.581905 3.1270232 -3.5535617 3.7798269 -0.7506807 4.0637875 -0.5273174 0.75107574 1.7709998 5.753141 -2.147428 1.3472413 -2.6548138 0.78420854 -0.27423942 -0.3156063 3.4584224	Robustine is a quinoline alkaloid that is furo[2,3-b]quinoline substituted by a methoxy and a hydroxy group at positions 4 and 8 respectively. It has a role as a metabolite. It is a quinoline alkaloid, an organic heterotricyclic compound, a cyclic ether, a member of phenols and an aromatic ether.
102067377	-0.46798155 3.2819438 -1.2584132 -5.47982 0.86868006 -6.761769 -0.31341267 4.802866 -2.9066625 1.0388783 1.5632356 -7.181573 -0.6848794 -2.7836254 -3.1522799 -3.1612692 -0.9043248 -0.18528748 -7.1090775 2.9607494 -5.1629486 -5.052362 -2.9500535 -6.853206 -1.691862 3.3739896 1.8901895 2.5440097 -3.6689363 -5.8823357 -0.24477732 -2.4945767 1.9731818 5.856795 2.6941264 4.196487 -2.5937116 5.740965 0.3629216 7.5086007 -2.4039433 -1.0873017 -1.4758041 -0.59756744 -8.829181 0.94857526 -1.6992841 3.3419347 -2.4990013 5.032234 2.9922862 2.0349977 0.81002414 4.1998396 3.5773237 -1.1668609 2.99733 0.13836221 0.45346922 -3.2650225 -1.294435 -4.559112 6.254129 5.807456 -3.7006786 3.424363 3.1522527 2.0291145 0.40007585 1.3354973 1.8740577 4.014167 -5.5259943 1.1595285 -3.4454772 -0.8912967 -2.9334362 1.2633946 1.1338162 4.768723 -6.8260736 -3.9790113 -1.4237125 5.1904902 3.7956562 -3.0618725 0.21429601 4.668136 5.6033945 -0.48491883 -0.88568926 1.9321628 -0.36014432 3.2654557 -1.0290074 0.55449265 0.51784843 -1.9129976 -1.5973184 2.9186413 2.7828863 2.8965273 -3.5349681 -3.479114 -1.9635944 -1.0672119 -1.5228467 0.7653336 0.07644891 4.5406976 -4.2120237 -1.3720169 -5.4383435 0.3336877 0.71845233 -2.37272 2.0448341 3.6814225 2.590555 5.7033176 3.1413815 1.0466368 -5.9202557 -0.92038226 1.3841208 -5.3612537 6.911362 7.8973293 -1.5368505 1.6070806 8.204364 -0.42681962 -3.552907 4.6099143 5.629285 -1.4503077 -1.2870595 0.60078156 11.776036 -0.6645743 -1.793573 -0.60111016 1.9410037 5.506655 8.068644 -9.383675 -4.070244 6.3387218 -5.930665 1.5674844 2.8977125 -0.521888 -4.3576193 2.3079593 -1.5395453 2.261118 7.8534627 5.025257 6.934279 -1.480806 -7.948069 0.5675986 -3.331027 -5.0008297 2.0613322 -5.0676794 9.111327 3.872235 -3.3455038 1.4481035 -0.084381245 4.134656 1.926379 0.21298406 -0.5477604 -2.2965744 11.277926 6.3068495 -8.63176 -10.097273 4.4844685 -2.4790893 -5.2320266 1.5157491 6.5499287 4.4723783 -1.9965267 -0.4154675 3.9301221 4.7444334 6.5737767 6.7989182 1.2789723 -3.7311494 -2.9664757 2.1126986 1.9105402 3.9376807 2.2850895 -1.980793 -6.2860303 -2.4080837 2.1773198 3.817924 -0.03720927 -3.0724018 3.0812173 1.9792436 3.243781 2.9815862 0.3984933 1.4225757 0.8457722 -3.1475897 2.9468462 1.1289479 -6.213804 -1.5365227 5.0615535 -0.32308024 -1.2248819 3.6839976 -4.2146273 4.4523973 -10.237647 0.10229364 -4.177569 2.4897656 -5.5774064 4.35798 -0.066264756 2.465361 -6.4083056 -2.8286114 1.3530779 2.4142623 5.936962 -0.06725508 -1.5653344 -0.02216874 1.4091638 0.09948988 -0.3409257 0.29544663 2.4165137 -3.5379682 -0.18099988 -1.4121004 -3.5118709 2.0928814 6.5932636 1.6353911 -1.9470751 3.327017 -1.8117498 -0.21713215 6.475936 -5.470927 0.40872464 -1.1023557 1.1978037 -5.7048674 -0.59382534 -0.88725454 2.9722884 0.4366504 4.303996 0.54656744 5.1108747 -3.4853485 -3.5509377 0.9708865 3.8269918 3.3018422 4.93225 1.788567 -2.2076302 -1.368393 -1.424398 -1.6590459 -4.9356976 -1.1453302 0.76367724 -0.3111806 6.181246 -1.5632119 0.9525673 0.9753192 3.7731838 -0.40048605 8.760632 -1.9063014 4.922508 -2.3984141 -0.9115436 -6.6877303 2.1890266 0.2358951 4.4649625 3.8458455	L-Lys-D-Glu is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a L-lysine and a D-glutamic acid.
54684893	-2.4573705 2.2073145 -1.2661235 -2.0283794 1.0969751 -4.9740086 -5.5513577 3.2536895 -1.5241404 1.5874267 4.0749516 -4.882334 0.7972888 6.7626595 4.2031717 -1.4346741 1.5902297 0.82279545 -7.2680416 2.7910895 -3.6880658 -2.4430013 0.3067887 -3.151115 0.56016624 -0.1970854 -1.9996078 4.4235826 -2.6992862 -2.9162788 -0.84995794 -0.76332974 2.9964135 2.3382351 -0.56622785 2.8126547 2.0101757 1.177108 0.83239955 -1.1861612 -1.8173295 1.3301235 0.92933303 -3.2258604 -0.44757593 -1.7116939 5.995138 -2.792171 0.790306 3.2854738 4.429972 0.11403756 2.63478 2.1090207 -1.8655726 0.8340145 -3.5637193 -3.2515547 -3.0690687 -0.31049645 -1.7924776 -2.1102142 -0.37311065 0.64469993 0.030747533 0.36005732 0.08533282 0.5499305 -0.4071607 2.2460635 1.328204 0.8394276 -0.6702026 0.4848323 -2.4334202 -0.88787585 -4.492181 6.356918 3.9508924 4.4628477 1.542282 -1.9569513 2.1048377 -0.14927143 -0.5558418 -0.4147933 1.745926 -1.7760949 6.4493856 -2.1576743 -2.2899616 -5.554699 -0.65519255 -0.70783526 0.76435614 -0.23322396 -0.58048415 1.4391234 -3.65821 -0.51048064 -2.3649204 -3.282135 -3.5445712 -2.6141515 2.8725283 1.1716508 -0.05694278 -2.937979 1.3143698 -0.0036278367 -2.8624244 -2.7408829 -1.5513396 -1.1830903 4.6980157 -2.675945 1.3409147 -0.1858986 2.641342 4.4227023 2.4865546 -0.7717208 -3.6869833 -1.9844904 5.7149763 -4.3549013 3.3026888 4.382655 -0.32061532 0.34213153 2.2557597 1.3509244 -4.6578 -0.14481525 6.8154707 3.6782858 -1.182686 -3.5245152 1.635051 4.9403334 -0.79005486 -0.45708123 -0.50938845 3.7042456 7.2393785 -5.344367 -0.2792056 0.072830215 -5.5033216 -0.14425132 6.920115 -2.6752105 -9.036221 0.9737124 -2.2489777 0.56206346 2.7075388 -0.066418424 0.28179547 -5.935538 -0.10720639 0.44829673 -2.2301745 -2.3755794 5.278954 -3.077869 7.3395734 2.1976345 -1.2173302 -3.0594013 -0.5813905 -0.1773999 5.1611347 -1.4525915 1.9453896 -2.7564306 2.9132333 -0.7121102 -2.512042 1.4626906 3.3799279 -1.0056232 -5.0925903 -1.8318717 3.506386 -0.19880128 -4.7803617 2.79098 -1.1579338 0.7098842 6.388537 -1.072484 -0.34780353 -0.38786644 -4.28272 -2.1177588 2.0578637 -0.9425312 -1.6834763 -1.854748 1.5577862 -6.246622 1.0508137 2.0699391 -1.6287276 1.5957181 -0.30127645 -0.8815726 4.6581316 2.4494572 -0.13228548 4.995854 1.7195742 2.1209686 2.8362937 1.2230372 -1.2996972 3.5262349 -1.8271564 -2.2990863 1.3210899 -7.643723 -4.977306 -3.4560096 -4.193444 0.36334968 5.338599 -3.079623 1.1474353 -4.3531322 0.6984067 6.693322 3.2744813 -1.7303226 -2.4971797 0.71377045 -1.7570913 1.344444 1.1066656 -1.308833 0.37958306 -4.8439293 -5.1837316 0.32319883 1.2216045 -1.5791088 4.346837 -0.003644213 -3.6316593 0.43817034 1.6024052 3.9470842 3.4897294 -0.3961345 -3.028971 0.6094089 2.8906484 -3.2829924 -0.7157185 -5.019647 -0.3013562 -1.8877099 -4.0606875 4.3362527 -5.493565 -1.1607677 -2.5092816 -0.1379847 0.6075996 4.258629 2.019619 -1.82648 0.6503062 7.0242734 7.862131 -2.433488 3.0753586 3.1432436 0.16792998 -0.42120352 -4.5529923 -4.9376583 -2.8683233 5.442544 4.0621915 -2.553078 2.3374803 -1.279082 3.672497 0.9051187 1.5037884 1.4643863 3.7326205 -1.8968548 1.7877288 -2.3912365 1.0452963 -1.1569442 0.26693133 2.2531292	4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one is a member of the class of 2-pyranones that is 2H-pyran-2-one which has been substituted at positions 4 and 6 by hydroxy and pyridin-3-yl groups, respectively. It is a member of 2-pyranones and a member of pyridines. It is a conjugate acid of a 2-oxo-6-(pyridin-3-yl)-2H-pyran-4-olate.
9840601	1.9957294 6.381313 -1.3254437 -7.0225196 -1.4668523 -10.026252 -5.0304728 2.6633537 -5.1316633 1.8153863 5.4055552 -7.1607804 -0.22048339 0.65330946 -0.9148301 -2.7364707 1.866439 0.75669557 -5.9057527 6.0274043 -7.2654705 -1.3491151 -4.9829016 -6.872509 -2.0778267 0.49633476 2.2167225 6.5091434 -3.6264694 -4.853502 0.31619507 -1.052523 1.0772395 4.8922777 3.005033 2.7489524 2.2702546 1.842091 0.7646922 4.9774227 -4.8238554 1.1147754 2.763867 -0.2529765 -6.9110174 -1.2745342 3.1638553 -1.4215002 -2.6563241 3.2204125 6.0188174 1.7562957 -0.81664944 2.236363 0.58988595 0.26138893 1.2880827 -0.6169652 -3.9580944 -1.1416049 0.19934684 -3.1351483 3.4761221 5.345807 -5.15293 4.478319 0.8884752 2.1737568 0.15668768 2.4775794 -0.6840513 5.9428887 -5.9882894 -0.8861562 -2.450443 -1.9662163 -3.8113878 3.6481771 2.4387314 8.507879 -5.3050594 -4.7545705 -1.1279392 5.671138 3.0872443 -5.863463 1.4192735 0.75910807 7.652207 -1.566725 -0.4634675 -3.1473958 -3.1176217 4.9767265 -1.7719687 3.147414 -1.7044239 -0.49974325 -6.6782985 0.42665625 0.8569024 -2.040575 -5.594449 -3.1377707 2.2541811 -1.5119029 -3.246181 -3.985111 -2.0750887 4.7687745 -2.9448788 -5.2839885 -4.32922 1.3430263 5.0319037 -4.9254265 3.5067027 4.5006213 3.3295066 5.7798486 0.2797586 -0.3673184 -5.047277 -0.021538854 6.4956155 -7.6214433 8.880996 8.088029 0.98790437 1.0819167 8.353266 2.0941596 -9.176255 6.7789726 7.401427 0.1095835 -1.3627279 -1.5064027 6.945051 1.8481566 -1.2196118 -1.6082423 2.6974308 5.2792816 9.521763 -8.383599 -2.89758 5.8259187 -5.2075834 1.8888614 4.9600725 -3.081737 -6.076206 1.3622199 -1.2720588 0.10699223 4.69862 2.4180338 4.4448028 -5.134288 -7.1377997 -1.3131768 -5.8556943 -5.160765 -0.019320428 -7.425728 14.395786 3.8941576 -3.6131299 -2.5795767 -3.9272056 1.3349411 5.135439 0.4160226 0.41837966 -3.8245928 7.526884 6.259653 -10.353501 -7.1304545 7.748377 -0.14329553 -6.1113605 1.9002503 6.1164303 2.32537 -3.7656348 1.303058 0.4232571 4.079391 9.008956 2.4034898 3.2887204 -5.8926945 -5.064614 -0.09521033 2.9005332 1.4246397 1.0765755 -0.6512351 -0.82780904 -5.9384637 1.6533622 4.323785 0.8606844 1.2647073 5.5104256 1.7852428 4.2615147 6.1926775 2.333911 1.2769331 -0.32140923 1.1856174 4.1602864 3.2616525 -5.1027493 -1.7733777 0.8636164 -0.023117214 3.2299747 -3.0659435 -5.144097 -1.0954089 -7.4259133 -0.25780132 -0.72336763 0.3125451 -5.2507987 3.4117944 -0.08533945 4.377889 -3.2002766 -1.87325 2.4567254 3.086096 0.8623166 0.33628747 0.083227806 -0.4962245 1.1571004 -2.6890166 -3.5415723 0.32831687 -2.1646152 -4.600287 0.12872472 0.047290023 -6.6440454 1.8636091 6.9984922 5.8615627 1.8316798 0.77835655 -3.9235883 2.9559703 6.1401253 -5.040367 2.577489 -3.0587223 -2.2418864 -3.423154 -4.005782 1.6962494 -2.1854675 -1.2364366 0.8584102 2.7567787 5.5162992 1.1386261 -1.0350388 -0.865211 1.9568692 6.159207 9.568484 -5.0015516 -0.5734752 1.2360889 -5.245159 -2.2040489 -7.3286934 -3.431218 -3.002009 4.3712087 4.6362514 -2.9089987 2.2309349 -0.31706676 4.3223133 -2.398744 7.6596327 -1.9186885 6.930652 -3.7401845 -1.9197724 -7.456175 0.31783187 -0.9728083 2.2556944 4.2570586	Phe-Ala-Pro is a tripeptide composed of L-phenylalanine, L-alanine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-proline.
5707	3.7180247 5.5402617 -4.206383 -3.0055099 -0.8624837 1.1037096 -4.1098742 1.8296161 -2.9666889 1.7454305 4.4825253 -3.1389961 1.6709162 5.9635057 1.1383508 -1.4899883 3.6810045 0.68690187 -3.6304603 3.0317295 -1.6749983 -1.2213221 -1.5835568 -2.0058742 -1.0785489 0.6257591 -0.26689848 3.4583852 -0.26282907 -3.7088804 1.1764987 1.929738 2.363453 4.95867 1.857025 3.28796 0.91785836 0.72781795 -0.12157274 -0.99748427 -1.2253261 2.07231 4.004032 -2.828043 -0.8546151 0.29770106 5.397882 -3.4554293 -0.8382387 0.795155 3.0067139 -0.9280159 1.6812683 2.6162858 -1.1845287 1.2706176 0.4545152 -1.6516627 -3.1635246 -0.38169792 2.1878889 0.017184123 0.0068832412 2.015647 -2.614394 1.2404833 -1.2881427 2.8928769 -1.4039345 -0.3085841 0.18740502 2.906496 -2.7766602 -3.88386 -0.42692015 -0.78077257 -2.717983 3.5489464 6.882873 4.3418856 0.5994905 -2.7674794 1.7293077 3.7979112 -0.5936271 -0.81790644 1.154563 -2.006307 6.505749 -3.7905917 -2.5190327 -2.8846757 -1.7042453 1.635174 -0.94829893 4.4847755 0.41597092 -0.13997704 -3.093226 1.4276389 -0.36980402 -7.870796 -4.445058 -1.1901718 4.1067777 0.03289531 -1.1597991 -4.2101364 0.18131384 3.157074 -2.8440726 -0.4121796 -1.8232317 -2.6190073 3.7453084 -3.5841103 2.7538574 0.8253285 -0.11212161 4.535967 1.1610471 -1.3655467 -2.9785225 -1.6006441 6.293748 -5.7826085 5.996768 1.2819269 0.34016776 3.826853 2.9332304 0.99561334 -7.2076216 2.4775722 5.547011 0.5219705 1.113512 -2.0178978 2.3617826 5.568916 -0.8169752 -1.0877484 -1.0399448 2.6148014 4.4207206 -4.0168905 -3.5726151 4.950034 -4.5606217 1.3055197 2.3245077 -1.5418195 -6.099684 1.1451955 -1.3419095 -3.303862 2.2569165 0.98622125 -0.04877172 -6.3717184 -0.058662526 -1.4657768 -7.458255 -0.5527336 1.4144328 -2.9427493 5.0945134 3.8463223 -0.4542812 -1.6270884 -1.7648436 -1.7121146 4.9424934 -1.7466053 1.6687802 -2.2274668 1.600671 2.5781064 -2.243645 1.7664227 4.2801814 0.69721895 -1.9246367 0.027066387 2.672838 0.47138304 -2.9280279 2.1151364 -2.1750405 0.039500207 5.895906 0.094651654 0.55761534 -3.0234277 -3.0097954 -2.0025506 -0.5033315 -1.9849645 0.23956981 -0.49901778 2.930778 -4.4463773 1.3773713 1.8628054 -0.019103354 2.3904068 0.046965078 -2.2857084 2.3574374 3.1917436 -0.45597374 5.6907115 2.203419 3.2382967 4.6397624 1.6110663 -0.89612675 0.909209 -1.6822139 -0.5200891 3.947336 -5.6195335 -4.1569614 -2.7099454 -3.942614 -1.5837747 4.9981003 -3.6736927 0.49598432 -2.4970367 -0.29119706 5.2389297 1.7920746 -2.5170588 -0.56299776 1.5026425 -2.4259298 1.9435686 1.6522591 -0.6706009 1.7292103 -5.5022492 -3.9177551 0.79731923 -3.349144 -1.9324092 3.71049 1.509864 -3.0884724 2.4821844 0.83953506 4.321364 4.570751 -0.52497035 -2.6666262 1.1021855 3.955542 -2.5047383 1.3122765 -6.4503865 -2.5536203 0.20258226 -4.5802603 3.7929068 -5.7906127 -1.3251333 -0.72590196 0.32073915 1.1769005 3.6436262 0.3869772 1.2578051 1.2483718 3.7795496 4.934493 -6.3701477 1.5048996 3.4624271 -1.0156229 -1.212981 -4.5735636 -4.664432 -2.895999 4.4359303 1.6574252 -3.380817 0.6618944 0.47143567 2.5606246 -0.8305116 1.4832271 -1.2671165 4.614979 -1.8157609 0.16014425 -5.3024087 0.54285765 1.951188 -1.5195756 1.5625819	Xylazine is a methyl benzene that is 1,3-dimethylbenzene which is substituted by a 5,6-dihydro-4H-1,3-thiazin-2-ylnitrilo group at position 2. It is an alpha2 adrenergic receptor agonist and frequently used in veterinary medicine as an emetic and sedative with analgesic and muscle relaxant properties. It has a role as an emetic, an alpha-adrenergic agonist, a sedative, a muscle relaxant and an analgesic. It is a methylbenzene, a 1,3-thiazine and a secondary amino compound. It is a conjugate base of a xylazine(1+).
9546817	7.536274 15.884921 4.3751225 -12.181274 3.174882 -12.744364 -9.172705 9.726733 -12.381364 10.783553 18.738901 -14.074891 5.4979033 -2.7613876 -1.4890457 -7.3222585 4.39429 13.192688 -23.28826 2.4747467 -7.7378845 -5.3471036 -0.19792187 -22.620356 -9.092631 12.319733 0.58562714 21.106682 -12.408304 -12.453718 1.4013801 -10.061723 -5.3458996 10.904405 21.466562 12.355815 -6.0236015 25.941998 -2.6287336 11.419563 -2.163471 -16.996782 -4.515132 -7.5422935 -21.56954 2.0849366 -2.3372695 6.576784 -3.4386642 11.320671 17.472 8.836409 13.409689 11.902185 9.605976 -15.108542 1.0503687 -2.0893269 -1.727452 -9.752178 -2.708296 -20.838474 3.2876594 27.207685 8.497017 2.6765752 2.1052656 -3.0746095 11.493214 -8.297199 3.2394214 -1.5568749 -12.635815 10.280075 -4.180727 4.696961 -7.3482203 16.65725 6.3421392 6.175297 -12.336704 -1.780659 1.9609091 17.24902 3.8073506 -0.8351138 5.642562 6.1739864 26.324194 -16.09104 4.086373 10.014074 14.281276 -3.7835505 -3.7820995 -2.5928059 5.4448996 -2.160992 11.582648 12.835826 12.290334 8.884239 -11.16407 -2.3300493 -18.96897 9.23872 3.9369698 -0.24429166 8.559575 20.275518 -10.805862 5.9884205 -20.70117 -5.137854 2.6993701 2.3768904 -10.088172 9.821515 13.892692 17.900127 26.976082 4.6936083 -8.927056 -0.08288199 13.626044 -36.15052 20.49099 26.387592 -1.6173717 20.387215 23.670898 -14.607267 -10.045287 11.2062025 19.202944 -6.1970086 9.181804 5.1831374 27.918556 6.5029044 -10.532215 0.7624087 1.5385058 9.890468 23.381142 -32.741123 -9.264925 26.417812 -20.076845 2.2192924 6.071943 0.5216639 -17.799204 4.511247 -9.920964 8.526115 10.865799 23.396147 32.715744 -5.6662493 -23.600489 6.6300435 -12.2056055 -13.466358 18.132364 0.38070124 13.401107 20.389706 -11.570549 14.121736 8.728651 18.025574 -1.1937168 3.2677102 -3.8622515 -0.75969553 30.070925 9.367907 -20.295145 -20.451782 1.5670879 3.9581351 -9.819712 0.74705994 16.603941 8.665252 -3.5731611 -0.7574335 10.483966 15.285837 5.59629 27.124134 -0.9971537 -2.9843588 0.7200048 6.547244 7.5936375 12.2684355 9.046439 4.4233584 -12.410712 -1.2214899 8.308244 6.4729185 7.2643046 -11.444607 1.2022567 -2.915349 2.4162805 2.0434818 -9.7753 0.14854896 11.7294655 -19.21431 1.999729 -2.2937188 -7.123595 -7.271857 19.346676 -6.730691 -8.798835 14.865997 -12.663969 10.397518 -37.363403 5.4437594 -14.911341 -0.86226755 -11.513912 12.254264 6.2107735 6.558768 -9.139 -11.721388 3.5164282 2.6773124 26.539364 -2.815486 -13.253225 -4.4666257 -2.0424201 -3.106227 6.6113963 -5.8097496 5.9076476 6.532973 1.0195729 -3.0122323 -6.5753794 20.279999 15.172164 -0.09528132 -1.7475302 1.91465 6.1449065 -7.0681763 14.81254 -16.060734 -15.016855 -9.150726 7.138884 -11.495354 -3.2416825 -10.231951 13.527605 -0.38074902 6.5320196 -10.495158 16.161304 -7.5818324 -11.185876 -4.344744 4.3026905 1.873105 3.249509 27.912228 -6.8737783 -9.390324 15.625114 -7.3030577 -9.338529 1.1232634 -9.493284 -2.104808 18.119938 9.839952 5.1552844 -8.500492 13.345369 11.037788 15.2235985 3.0883641 13.442011 -2.7459066 10.838004 -10.980581 6.600296 1.3472502 5.334312 9.830753	1-palmitoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups specified at position 1 and 2 are palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
72715810	5.7283673 12.597477 5.379377 -11.773552 3.285726 -11.713147 -5.027596 10.664393 -6.114608 5.755808 12.299453 -12.692527 1.1284072 -5.5383186 -3.0650055 -7.0993023 -1.52251 8.9661255 -17.944117 0.97114617 -11.386833 -7.1881604 -0.5062669 -19.898804 -6.5307264 10.331631 0.31168085 13.819703 -10.696263 -10.906314 1.5365301 -9.113303 -4.337231 10.133506 12.971234 9.64662 -7.3065414 23.544992 -3.4013984 10.289338 -6.640898 -11.678046 -2.5143576 -7.958262 -17.259136 -0.19404843 -2.5880477 6.5985327 -1.9098644 10.939635 15.017539 6.1117144 9.953795 8.893414 10.539485 -12.090044 3.5195067 -2.3450632 -3.019006 -6.4000854 -2.3860574 -18.753529 4.5839376 21.218317 8.387289 1.2770045 2.1786406 -3.872552 8.866382 -1.0325167 -0.90500724 0.3926537 -10.201927 10.281603 -4.802431 1.0746547 -5.652507 10.815368 2.8002553 4.706678 -11.329596 -4.3201504 -0.16298799 9.661084 3.7230442 -0.8703452 9.560304 9.342909 22.08172 -10.009517 3.590207 9.118493 8.429975 -1.8440815 -0.63388354 0.21554375 6.9828815 -1.7363973 10.658837 10.8724165 11.345234 8.241836 -9.348344 -2.5739083 -15.86272 5.404109 2.8439949 0.7104548 4.8120456 16.46543 -8.018798 5.2934747 -14.079552 -2.2166352 5.100842 1.1479515 -5.2353773 5.060762 11.004463 12.888569 19.846363 5.501252 -15.299779 -2.002449 7.7189264 -24.982433 15.305845 20.206184 3.2610624 12.895294 18.554224 -8.989929 -9.2431 10.158768 15.213128 -2.9835048 7.52326 6.007499 24.666298 1.635695 -11.34656 -0.060807824 -1.6005911 8.382384 22.045382 -26.354752 -6.0644965 21.31539 -14.564524 3.8696644 7.6215014 2.2767053 -13.873807 3.282665 -7.9947414 7.2082787 12.844923 20.8956 26.564741 -2.9764526 -18.61623 2.8511348 -11.912898 -12.709963 13.269947 -0.6198812 14.888605 14.05607 -11.994645 13.062936 9.939233 16.584595 -1.2416439 0.14289418 -5.82216 -2.3061821 26.012735 10.801467 -17.197052 -21.685509 1.3694965 2.30852 -9.731142 2.9159677 11.316 7.186787 -1.7144952 2.539507 9.189746 13.417516 4.461909 23.642887 -3.2757392 -0.5948084 -1.9288113 1.0618286 4.0140285 11.007267 5.085526 2.4279835 -14.031376 -2.8500361 7.2379203 9.561594 4.9847083 -9.725543 1.1510998 1.0042747 1.0065866 5.4164767 -6.8418508 -3.1961625 6.9077177 -13.509987 -2.5245812 0.5911052 -11.128179 -1.9584973 19.28006 -5.215709 -6.4611087 9.133203 -9.093006 9.892273 -30.648493 1.6862497 -8.913128 2.5474255 -10.686768 10.770139 2.25232 6.3667426 -9.524678 -10.344239 3.1725376 0.8285943 21.884123 -0.1002077 -9.345313 0.40947992 0.5056809 -3.671966 6.464607 -6.7850857 9.566508 4.285997 3.0093033 -3.7155602 -4.7405205 12.144539 10.263063 -0.59257126 -1.550952 0.668234 3.0054734 -4.270369 9.523701 -14.989722 -10.257906 -5.318072 4.226866 -10.013081 1.6267624 -8.382838 12.525119 -1.8278806 0.101696745 -9.52481 13.105699 -7.9151254 -7.124373 -4.1606045 3.978966 1.5924518 7.147629 21.82455 -6.9394374 -12.797638 12.188404 -4.133485 -5.4194574 -3.523013 -6.9829354 -3.6678221 16.598877 4.6945434 3.6835349 -4.573823 10.701537 6.5115957 15.933919 3.560803 13.24238 -3.6440768 7.948276 -14.4841385 4.722821 -0.21626465 7.887085 11.066405	1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).
91861779	-5.3189225 11.434653 6.8144145 -1.087842 1.3359497 -33.618996 4.077424 -0.8385624 20.20663 7.6891084 -0.52645946 -8.507624 -15.266423 9.201802 8.209744 -4.567295 8.709512 -15.200834 -39.42437 18.724113 -9.483904 -26.291174 -19.166965 -8.989244 -14.728058 3.7267792 5.3078423 10.195632 2.6040661 -11.038192 3.9936965 -3.3700702 5.5800023 15.095645 27.701412 1.2092613 -8.554637 17.22251 4.958609 0.74742913 -18.162823 7.4925046 -2.7496338 2.1783905 -5.738445 0.12556402 -1.2472988 11.959136 -2.1824865 35.41306 12.535813 -5.096561 17.111 3.1963222 26.240604 -0.00066776574 -6.1803055 16.778828 -5.824026 -4.114095 8.2076845 -12.302116 2.6196723 8.967249 -11.075113 0.6147362 8.166271 6.5325294 -1.3999411 -12.604543 2.0020926 8.019277 -18.20522 7.0501122 -0.13390115 -10.8306675 -28.932638 18.355162 -1.4363511 3.8539999 -16.572021 -12.900704 -9.620125 5.126109 9.621259 -4.3594937 15.416709 4.732828 13.936452 -5.5784016 -2.4459705 -0.103210725 -0.14278486 7.323397 -3.3196595 -7.6214213 15.560887 4.709451 -0.33120126 -6.2088594 16.318384 -1.0803617 -23.573744 -1.3008757 14.876103 6.3053536 -2.6200492 2.3652303 3.2953086 9.2168255 -12.852757 9.942508 5.732273 -3.3768198 24.409344 -16.233406 -7.0268784 9.457808 17.241343 13.776677 15.4761095 5.330247 -19.135986 -6.5119715 11.587315 -32.469967 27.705372 14.172036 -20.573526 14.534336 0.3143433 8.463811 -21.689224 28.161129 35.678265 7.0613585 8.419561 -5.660171 27.837273 23.10133 -13.1017685 -0.33190256 6.1122737 8.069999 37.59989 -14.099937 -13.079238 27.802519 -21.383926 3.3990333 14.677511 6.7679296 -16.870369 7.3594165 0.54724526 9.32006 30.87975 17.027853 33.902283 -7.638967 -31.715658 1.4286922 -15.439134 -1.7517371 10.257873 -4.8800654 46.684563 13.519949 -18.953758 0.3071761 13.582717 18.883976 14.5745 -3.7381253 -5.268125 0.7340225 23.685965 22.50081 -5.729036 -3.6050344 -17.435991 3.663135 -16.914244 0.86547416 2.2909098 -5.7471957 4.64377 -13.633203 5.6516385 -1.5975485 12.228323 8.88521 4.6231356 10.735103 1.4809098 12.617845 3.2959917 2.261171 3.8716714 3.8794475 0.326759 -3.2822945 9.022276 22.471897 8.309275 -2.008134 -3.0781898 0.8324703 -0.7444987 13.191189 3.7288585 -4.3510065 -12.31208 -6.2739096 -8.469644 14.741734 -4.7206545 0.051240645 8.890123 -9.94702 -3.3865292 -0.28862867 -2.4421487 16.38883 -7.182406 -15.659481 -16.341269 5.7354 6.870125 8.689177 -0.15851134 3.9744027 3.6470237 2.270326 -3.8383865 2.7122295 17.849005 -1.3916116 -23.383947 -10.569018 -5.0556073 -2.0547845 -1.0076268 -4.7023864 14.158348 3.7693756 2.79107 -12.053762 -4.803403 -3.1373942 6.089081 6.0416136 -10.316981 9.668877 10.459861 14.211116 0.46264917 -24.57887 -10.919887 5.8467917 -11.3558655 -11.185262 4.0567656 -2.2734003 3.3614151 -6.873696 12.089525 9.804643 17.173126 -4.0787764 1.5455372 1.3786036 2.8433087 2.1562836 25.36109 23.937218 -2.9855983 -11.4369545 12.843568 11.456388 0.15928507 -4.286761 4.3620996 0.4278214 16.768291 -15.358366 -9.389313 -6.322708 20.339428 5.8446336 9.804673 -10.846697 29.775007 -2.8488147 7.5679593 -25.995863 -4.4937706 -5.946265 14.439782 7.1876726	Beta-D-GlcNAc-(1->6)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc-(1->3)-D-Galp is an amino tetrasaccharide that is beta-D-Galp-beta-D-GalpNAc-D-Glcp in which the acetaminogalactosyl group has undergone formal glycosylation at position 6 by a beta-D-acetaminogalactopyranosyl group. It is an amino tetrasaccharide, a member of acetamides and a glucosamine oligosaccharide.
5282708	0.72973377 2.469576 -0.075811505 -1.443119 -1.1621603 -1.7947818 -1.3963823 0.026355455 -3.3169198 2.3181698 3.4110682 -2.4000134 1.4626362 0.8170479 0.676254 -1.44601 1.7614425 0.9516244 -3.7194548 1.7600774 -0.602001 -1.2168067 0.30988926 -2.5546374 -1.6700057 1.1168796 0.5369231 3.1780534 -1.2853292 -2.682693 -0.4465865 -1.7993927 -0.7262906 2.3070602 3.4695735 2.5928175 -0.43854284 2.821375 0.5032225 2.5357747 -0.681728 -0.9908465 -0.21007918 -0.4530485 -2.6387482 0.9463799 0.34610474 0.28022072 -0.78356737 1.5271616 2.5535069 1.4268855 1.7506177 2.4890761 0.762377 -0.6513035 -0.48089382 0.0931633 -0.15765953 -1.5506005 0.2883446 -2.789652 0.094085336 3.6258397 0.059226133 0.46178263 1.1435307 0.33552957 1.2345635 -2.2088118 1.5306475 0.21934344 -1.4078121 -0.26898834 -0.0072812885 -0.100186035 -1.2913818 2.0311687 0.9413295 0.42601255 -0.53880715 -0.3322075 0.283968 3.0870173 1.114476 -0.5143471 -1.2535892 -0.17330328 2.7609463 -2.2646532 0.4795804 1.1030679 2.0431051 0.15066025 -0.75204116 0.46213743 -0.19603106 0.11898975 -0.09487891 0.3216169 1.2349012 -0.6121814 -1.8812512 -0.43571657 -2.0446062 1.1653194 -0.8524357 0.07346911 0.37899616 2.2580833 -1.2117555 -0.12990937 -3.4369113 -1.9953026 -0.62686855 0.5052455 -1.2649746 2.5842452 1.2616202 2.2266545 2.6684961 -0.119743094 0.38953447 -0.17378801 2.571737 -4.3668714 3.083739 3.7252326 -1.3839735 2.3886507 2.6669617 -1.5547853 -2.1535745 0.9752402 2.2626362 -0.34123278 1.249685 0.32387182 4.61726 1.4481801 -0.6694044 0.042579174 0.2798554 1.8023664 2.8939292 -4.4261975 -1.502056 2.5282686 -1.74903 -0.06087413 -0.5133953 -1.061772 -3.796389 0.75275207 -0.23327325 0.19752704 0.92936987 2.5730822 4.089484 -1.2194544 -3.8446903 1.628918 -0.74434453 -1.4081798 1.9370581 -0.5481566 2.062128 2.9339402 -1.7394522 1.1042429 0.15958992 2.4037008 0.8959007 1.4915049 -0.18150395 0.536619 3.9300778 1.8094639 -1.2512586 -1.1542615 0.637887 0.32061487 -2.0320835 0.40649152 2.3043385 0.5046828 -2.2422872 -0.23408622 0.8224253 1.8490467 1.4650021 2.8345299 0.89175445 -0.63221 0.62116855 1.6919682 2.822922 1.0606447 1.6580318 0.37205312 -0.6283202 0.44683155 0.4976938 1.0552166 -0.03510317 -1.307878 0.9368401 -1.4312437 1.2252325 -0.043571003 -0.34757137 1.1141992 2.3322196 -2.4531202 2.5826013 -0.71198606 -0.806852 -2.6003444 1.8568586 -0.731182 -1.0247742 2.8580709 -2.2792892 1.9733444 -4.476996 1.1782777 -2.0070953 0.5503496 -2.05676 0.89250326 1.6532024 0.40645018 -0.5027207 -1.9133892 0.8794542 0.43812868 2.5306354 -0.93012345 -2.652867 -1.8444136 -0.7444962 -0.20680815 0.25230622 -0.17760074 -0.08435586 -0.1331156 -0.25316852 0.12234895 -1.9809775 2.006569 3.1966655 0.74555796 -1.2891269 0.46088034 1.175966 -1.5209777 3.2980683 -0.12937394 -2.4158907 -2.2482817 1.2539217 -2.0034163 -2.0728312 -1.3832487 -0.21195891 0.594941 2.3366814 -1.1358154 2.4783862 -0.99965674 -1.4647468 -0.44621184 1.075722 1.4197487 -0.3305183 2.5512092 -0.5760808 0.6145427 1.3057227 -1.5434515 -2.4886768 2.1774576 0.38022014 0.7891874 1.8204584 1.4876194 0.40276 -0.88083106 2.162619 1.6615694 2.4640486 -0.2958815 1.727957 -1.0611564 0.63834316 -1.2064471 0.28597084 0.32246643 1.2007276 1.20849	3-hexenoic acid is a hexenoic acid with the double bond at position 3. It has a role as a plant metabolite.
25201568	-1.0543367 8.242314 -2.907518 -1.0554966 -5.3072424 -19.104052 -1.3043957 -0.022440553 13.9317665 9.997921 5.348843 -4.72613 -13.085099 21.82624 6.33178 0.1763011 14.232877 -6.5761933 -35.729286 15.061502 -11.10256 -25.741837 -17.2944 0.29957363 -14.667806 3.7781677 -4.2021465 16.333178 2.1556575 -13.312316 7.575537 -4.341506 -2.628561 14.05764 29.32185 -3.9376173 -6.0922627 17.416294 -8.633448 -6.955134 -16.067287 11.076381 2.1060865 -8.826861 -3.7028432 -10.158877 1.1122509 1.9619114 1.4423617 22.6558 14.091586 -13.556224 17.652317 -2.5007515 18.43643 5.684015 -10.537485 11.800145 -12.474433 0.14279418 7.160008 -5.8111563 -1.639173 23.065825 -6.5974736 -2.0555773 9.323831 11.656434 6.2699223 -10.427303 -8.289583 3.3883617 -21.728207 5.277608 3.1157749 -7.5597243 -23.868763 18.47244 4.46454 12.152594 -17.109653 -3.9948277 0.8659889 8.1069355 4.5106425 -8.606407 13.573215 -6.764782 18.252409 -7.913985 -5.150836 4.298112 -2.8446207 0.36695284 -11.108836 2.8541498 8.3709135 5.825552 9.686352 -9.353013 14.578143 -11.337084 -16.074476 0.98730993 13.93733 9.779427 -2.4221785 -13.814431 -4.9059196 12.312304 -15.3661785 4.1205034 1.6433845 -4.814956 23.876125 -11.550388 0.8050463 3.7894096 15.703128 7.626926 9.615869 6.604229 -14.645892 -1.6579684 13.714575 -32.37571 28.747387 6.9279685 -15.459672 15.683108 4.9420705 2.671056 -23.72496 22.802042 30.520077 7.3041706 13.437375 0.40112424 17.606531 22.50898 -7.0316315 -1.153434 -4.2289624 2.8833942 16.561749 -4.269234 -8.01443 22.416555 -21.02433 -0.33270204 5.669832 5.705289 -20.499989 4.4161143 -0.9799831 -0.30454063 24.10163 9.822307 20.598223 -12.605564 -20.883472 4.735107 -12.681065 0.61713237 3.1352074 -3.900521 33.033943 16.685472 -22.817905 -4.0734425 14.95822 22.08306 5.3315506 3.149749 -10.062609 -6.983366 8.854351 15.464847 0.19160007 0.341039 -15.649464 4.960225 -13.87206 -2.9411085 -0.45682722 -11.522178 -2.462649 -0.794875 7.2349067 -1.3256328 6.7880797 9.311311 3.8269107 8.370239 6.6269727 0.58719724 4.726655 -2.6936927 0.68435484 8.673513 1.5786432 -1.8151125 9.123159 22.960491 8.797294 4.152907 -0.7790353 2.1527052 1.5757922 10.153547 2.9626417 -6.103095 -5.989663 -10.428166 -6.77186 10.897 6.3046083 3.5993521 -0.61492133 -3.313193 -2.184551 -11.898702 -0.24095781 8.961026 -6.2719164 -16.996935 -13.652481 1.3510038 5.823054 2.9752514 3.2936945 4.2841644 7.321164 0.57294506 -3.275535 1.4227644 11.087152 -4.098028 -15.434096 -11.511015 -5.154945 -2.4596853 -5.706301 -0.72714186 6.54664 -0.8287841 3.5306463 -2.684353 -1.4195483 -15.542613 10.076381 2.17196 -5.7164245 13.281883 6.591031 12.16644 5.3062253 -18.864277 -3.528379 6.720865 -14.378619 0.37203723 -7.987874 -5.91372 -2.2761967 -3.1667995 3.27751 0.72555685 14.192465 1.2853156 2.8244188 -9.067519 3.6004462 -1.0286628 18.032011 3.568592 -1.054129 -6.4486275 1.3048575 3.2209384 -9.768118 -11.067312 -2.8334892 10.979744 5.1780467 -16.487974 -10.603067 -8.384386 17.048933 4.5733852 0.5476332 -12.509923 25.433334 -4.0632477 -2.0345914 -23.447435 -3.9472682 -5.51176 3.7462142 10.964202	Oleandomycin 2'-O-phosphate(1-) is the conjugate base of oleandomycin 2'-O-phosphate having an anionic phosphate group and a protonated tertiary amino group. It derives from an oleandomycin. It is a conjugate base of an oleandomycin 2'-O-phosphate.
54692919	-1.045285 3.781436 -4.5147266 -13.561481 -7.151746 -6.5623446 -6.7009926 7.392941 -5.3812838 10.864674 10.756078 -10.466915 9.063688 7.5690484 8.175064 -9.293867 8.216815 0.561308 -19.821728 -7.2858543 -0.26361138 -10.132368 -4.481894 -15.856051 -3.756795 -1.9836307 4.3046384 24.097986 -8.003363 -9.996277 -2.7644238 -1.8510658 5.9719853 4.447502 11.571508 9.079984 -0.53422534 7.352165 1.3476824 0.71390516 6.624843 -4.5383377 -0.21041918 -13.085579 -9.268942 4.506549 3.1487732 1.2267407 -1.8158338 9.923363 11.801027 -5.292929 12.434127 14.516596 7.0646963 -3.3948996 -7.8060164 -6.29612 -2.2431479 -9.195497 5.9758496 -10.00857 -0.024051793 13.497276 -6.81157 5.413544 5.2202654 -3.6799188 9.338569 2.2564793 9.375436 4.8802805 -15.111248 1.8750002 -6.4264474 -1.1253852 -10.965879 6.016411 10.0766945 -3.3629146 -7.4538665 -2.1186497 -4.385739 5.5821285 3.7613943 -0.70720136 0.07164461 -3.670796 11.636056 -3.3392155 -2.337493 3.1887417 12.360407 1.580865 1.0592471 0.31847087 8.450028 -0.18223861 0.9275656 -2.2719245 4.013403 -5.139257 -13.401195 -7.0541625 -4.435565 6.028003 -1.5825864 -3.3203554 8.38044 4.533735 -4.760599 3.0142741 -15.622239 -3.0269578 -1.845217 -7.347268 -4.239957 4.985032 8.6699 19.817156 13.422155 1.1415161 11.166107 4.1797156 5.102238 -21.291319 12.914536 14.033013 -3.829788 11.457344 9.76203 -2.0226932 -16.758287 7.7562737 16.07698 0.24718346 -3.216914 2.113582 27.241846 15.563549 -11.819128 -0.7367964 -3.7236395 10.977298 11.186907 -34.66907 -5.066003 3.5959535 -20.798374 3.5398762 -4.8681006 -2.665452 -26.13021 9.990759 5.114625 -2.1838899 11.424054 15.5815735 20.3794 -10.927304 -20.713709 4.7690873 -2.4391809 -13.891531 7.837279 -3.8868232 5.2269936 15.388894 -10.919999 1.7793722 5.020817 13.534025 1.5822091 4.4127297 -7.1886907 -4.5662403 17.515255 13.582344 -9.169016 -7.4190917 3.4504411 -1.2946987 -14.44466 -2.886702 12.5816145 3.0502846 -10.379539 3.1397724 0.57425386 4.508725 3.0092854 16.43727 6.1505876 -3.7579043 -2.0504172 1.2201608 11.632368 -0.03578359 2.873236 4.9907737 -1.2846881 -2.8494549 6.69908 8.308426 -3.7577012 -4.045734 5.2002335 -7.256632 6.3728156 1.7700747 -10.20414 9.126083 1.4192986 -13.48473 9.445458 -4.1958494 3.033109 -0.3614876 11.67593 -4.2926726 1.0195328 11.288289 -13.561279 6.5221963 -20.036573 8.946915 -1.9015543 2.639443 0.20418555 1.0987055 3.5563493 6.770659 -5.428767 -9.554559 3.7310476 1.9546356 3.1608477 -7.3183103 -5.1973977 -11.384379 -1.6834762 2.729929 -2.3985639 -4.364776 -3.1212158 3.2539246 2.3679905 1.0925603 -6.498117 12.592561 5.615937 1.5824723 2.1728866 2.2201622 0.030493965 -5.6447725 9.263614 -10.032295 -2.8120637 -7.5364895 -2.3282647 -17.655323 -8.277937 2.2200108 -3.7687562 10.208592 5.8556004 5.7999773 6.364256 -2.1009583 -5.27578 -4.4526806 6.67197 12.387014 3.8981407 8.036082 1.1274383 4.848553 6.1386576 -0.912961 -19.11466 11.9227495 -9.976477 -0.5161598 11.321537 -4.7754874 -0.26809242 -2.053101 16.77829 11.289166 13.138632 6.008175 9.736321 2.5166602 0.19377595 -10.315724 5.516432 5.4832034 5.842111 5.215259	3-hexaprenyl-4,5-dihydroxybenzoate is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4,5-dihydroxybenzoic acid.
86290193	2.9416804 9.465736 2.7976692 -4.13543 2.9212668 -13.534212 -2.568434 6.852048 1.9245536 6.3889933 7.414658 -8.828468 -3.3701754 4.469785 0.8837257 -7.3633585 -1.7285825 -1.0633345 -14.589662 5.4961267 -9.609332 -10.0370455 -11.512112 -7.309973 -6.8353786 6.212213 0.44483146 4.801773 -1.3770605 -9.26342 -1.2757673 -4.5129857 2.3305008 6.508586 11.187894 2.848783 -0.83515316 8.439319 1.705933 1.9945335 -8.112515 -1.5864402 -1.4238683 -1.0488796 -7.6630583 3.120297 3.8176973 0.64823174 -3.8882189 5.452529 11.668251 -2.3183186 7.1183915 4.6637325 8.746323 -3.270688 -1.1189976 -1.6922686 -5.9401455 -2.102375 4.47955 -5.1883864 1.8378959 4.492378 -2.78835 2.7093182 1.7557162 0.51483583 -0.10472968 -2.7497778 1.0963035 3.266171 -9.28438 0.57319164 -2.9415019 0.06247238 -10.6811905 5.455565 0.4888963 4.6425977 -4.0987287 -8.780807 -2.2103088 1.8868728 -0.1471178 -1.4054717 6.96547 5.2834334 5.5374284 -0.9425345 -2.2351367 -0.8820125 1.8798206 -0.41156346 -3.9423482 0.42857218 6.4666595 -1.0304601 -1.1941829 0.033367746 5.279938 2.1672702 -8.958864 -1.566502 -0.54506326 0.004033178 3.360582 -2.0604882 3.7427282 7.551713 -6.6451263 -0.4881729 -3.9210114 -1.204335 13.006522 -1.9185021 1.6114694 -0.8046782 8.711066 7.9131727 11.966177 -2.5844653 -13.7235 -0.70711863 5.14431 -13.774 14.196421 10.378718 -2.072803 7.049855 7.0012903 0.84295434 -9.62199 7.9440207 14.330828 2.9720974 5.708682 -3.168538 13.401936 5.4203134 -1.6766436 -0.12157527 4.5397415 7.4663916 15.570919 -7.480834 -3.0297406 13.159169 -8.656825 2.3999586 8.914942 1.9649267 -13.141197 -1.5542649 -1.3196688 3.8005803 11.647659 7.3314257 11.059054 -4.4415035 -8.294342 1.4631783 -8.048815 -4.8394666 6.47948 -8.048676 17.055943 5.2614474 -8.539112 2.9641783 5.058351 5.2402964 6.2272983 -3.2494729 1.015972 -1.51404 11.561222 5.048253 -0.07047042 -5.245357 0.37698033 0.9059967 -5.943249 -3.4029431 4.08925 -2.2549 -1.5590627 -2.3846326 3.7401931 1.1100711 10.32313 8.353323 -1.1400268 1.191403 -6.4391985 3.5889215 1.0448855 0.7018339 0.52409935 -0.82470363 -5.0508046 -5.5645847 5.254163 9.199398 4.1891646 0.42284724 1.9444916 -1.5814313 6.2233415 6.0352454 -1.4818413 1.5242543 -1.200767 0.3470341 -0.25323728 4.1082654 -3.053516 3.7983923 6.5698805 -2.5192196 0.0008464828 -5.689403 -4.9335146 3.8902469 -9.366547 -6.1973615 -3.9655116 -3.3428948 0.53421944 1.6240735 -0.806671 6.2244034 -1.537905 -0.10183275 0.65631115 -1.5095451 9.172646 -2.474245 -2.158458 -1.0597668 3.1175354 -5.1737757 -3.9103708 -2.8461733 6.1591415 -0.96581787 1.8353415 -1.3774283 -2.3554401 1.8509214 6.0792456 4.3581543 2.701937 4.5944376 2.0206783 5.3274903 2.1202767 -12.666781 -2.765588 -3.6729202 -1.1729035 -3.964164 -0.838513 0.13969857 3.0489302 -1.1684687 2.5427608 3.1988761 7.3862057 -1.0293658 -1.6373281 4.133016 7.2877836 2.1666381 12.103891 5.375231 4.4506297 -5.026371 0.7221582 1.1071014 1.9943485 -6.3831453 -5.191673 -0.41879416 8.502195 -5.3714147 -0.493243 -3.1633565 4.728093 0.22081059 8.866381 -0.12763321 9.02058 -3.6898155 3.8004858 -8.9704275 -2.2807658 1.8785908 6.2160506 4.2285113	Lysidine monophosphate(1-) is an organophosphate oxoanion that is CMP(2-) in which the 2-keto group on the cytosine ring is substituted by an epsilon-L-lysyl residue. Major structure at pH 7.3 (according to Marvin v. 6.2.0). It is a conjugate base of a lysidine monophosphate.
15233562	-1.5328766 1.9117401 -2.3871994 -1.4489428 0.2722513 -7.432639 -6.184037 3.6112323 -1.451214 3.5424223 8.140344 -8.810154 -0.038240194 10.945123 8.564256 -2.8607414 6.128706 0.99645203 -11.491545 2.8332458 -4.5294485 -8.189164 0.21900472 -2.9985054 2.4192193 0.73415935 -2.693522 8.985073 -2.141411 -5.176794 -0.3741418 -2.384714 3.837807 3.9044983 0.84963024 3.6770952 0.58382493 2.4474876 1.0063233 -3.3287926 -0.9237881 2.3132713 2.4919548 -10.021906 1.919982 -3.036585 7.976735 -3.9085336 1.6715603 6.7241373 6.273207 -1.343074 5.3319993 4.5432787 -2.3893466 3.941531 -7.0948544 -4.073461 -3.4177806 -0.8473955 0.9379461 -3.7680488 -2.9509685 1.1157621 -1.0694246 -2.023319 2.5321581 3.1913855 -2.0172703 3.5728483 0.90847516 -2.081526 -2.059258 0.7886509 -0.8512823 -4.138941 -4.798438 10.301514 7.7301445 7.045056 2.5589907 -3.7039623 -0.22390078 1.4301565 1.342513 -2.1970708 0.7507348 -4.484589 9.019924 -3.2743032 0.7020803 -7.0655055 -1.379733 -2.2951267 2.9616344 2.3386803 0.2843252 1.927334 -6.560111 -1.2672087 -2.7907796 -9.068798 -6.2903676 -1.9290345 6.1081367 3.5386539 0.031368453 -5.5742855 2.3083615 -0.008312266 -5.816901 -1.1278125 -2.5477734 -0.7754527 8.131071 -3.2387533 1.8542864 -2.8591676 3.1885118 8.410927 4.034935 0.46775997 -3.8856351 -1.9391596 10.053546 -7.8869057 5.183392 5.7488327 -4.2019143 3.8884783 2.9278202 1.5757098 -7.637598 0.3210231 9.749752 6.4594755 -2.6727693 -3.4985495 2.0758803 8.013423 -3.3082957 -2.518561 -1.0159413 5.9359236 9.379606 -6.156535 -2.469588 -0.35321486 -7.19181 -1.1742913 7.455286 -5.7127047 -13.825015 3.0709968 -3.64812 0.24103695 4.3375063 0.821817 -0.107806295 -7.9426436 -0.49579564 0.1644805 -1.0976418 -4.4892125 8.290372 -1.6050569 10.795684 5.485003 -4.982062 -5.9171042 0.5407735 4.403753 5.173989 -1.7817359 1.9085441 -2.679341 3.592152 0.06206709 -4.884893 3.4367018 4.8986945 -0.6990826 -9.533664 -4.1412287 4.3809047 -0.12972009 -10.338443 5.0831623 -0.28254506 2.1108615 6.6700945 -1.8910606 -1.0288514 -0.16222674 -5.0995893 -3.4820826 6.562469 -1.2344531 -1.5704048 -1.0501401 2.0380013 -9.15484 2.0879102 4.2084446 -1.0210723 0.17711349 0.78413177 -3.301906 5.1448584 1.6135106 -3.5379474 7.9427624 0.6006955 -2.4831328 5.361684 1.0606308 -0.9389412 4.968679 -1.9816086 -3.5311728 3.9724233 -10.543221 -6.866893 -4.7492194 -5.07218 -0.738121 7.54015 -3.089018 4.3321967 -3.0049522 5.1260166 10.9513 4.1935725 -4.0042653 -3.356137 -0.41192305 -1.5014786 1.3184385 -0.97338283 -6.584336 0.3439146 -5.450982 -7.1614347 1.0239022 -1.0545722 -3.0308237 3.9740865 0.43242872 -5.9661827 0.14146805 1.1570567 7.133057 4.4285645 0.047712956 -3.4345052 0.44364405 4.328974 -3.418336 0.55149835 -8.696849 -1.1850623 -4.2091346 -5.6869535 5.5102987 -8.175362 -1.3597416 -1.2857412 0.05069232 1.5869718 4.7185826 4.6611733 -3.6008787 -1.1509671 11.428369 10.947358 -3.475703 4.698547 8.3008995 1.3315676 -1.6077887 -10.100517 -6.776399 -4.6903033 9.303662 5.388386 -3.6470442 0.4404233 0.60668176 8.571861 2.6857147 1.9677153 1.4306723 8.202677 -1.850998 1.2044836 -5.443499 3.8722303 -2.0058134 2.1496978 4.764763	Glyinflanin H is a chromenol that is 2,2-dimethyl-2H-chromen-5-ol substituted by a 6-hydroxy-1-benzofuran-2-yl group at position 6. It has a role as a plant metabolite. It is a member of 1-benzofurans and a chromenol.
86289328	7.3473387 12.108516 5.625977 -17.436342 2.5816653 -11.058788 -9.185188 13.146089 -13.56593 9.819621 15.602446 -16.964365 6.2598104 -8.205685 -4.1015944 -10.446037 0.46414858 16.219326 -22.07738 -2.4839432 -10.001899 -5.646687 2.8933783 -29.646013 -6.6277437 16.211624 1.1523422 22.422909 -15.000295 -13.957099 2.3422956 -12.805902 -4.338084 13.275496 18.713833 13.595208 -10.876591 32.17596 -3.898994 17.08098 -4.350217 -20.73761 -2.299595 -7.9850197 -24.096432 0.4237458 -6.1218085 9.120561 -3.1136508 14.877669 18.185606 10.130736 14.71882 13.704609 10.741651 -17.854418 2.857956 -3.7130637 0.70647824 -7.436004 -4.4960155 -25.561247 0.5687635 30.80413 13.8608885 2.5844102 -0.26732427 -4.0846257 12.454237 -6.114586 0.4966309 -3.9348886 -12.578967 13.962835 -5.766099 2.0187943 -4.916417 16.227049 5.3904 4.6295 -15.9212265 -2.7853308 1.3919754 18.235079 5.361174 -0.1427089 7.0661325 8.323711 29.85308 -17.418533 7.20033 14.9626465 15.834458 -2.9015641 0.49440366 -3.5169907 5.5706253 -1.1583798 14.545128 16.28374 12.522735 9.766602 -12.159 -1.9351043 -23.444492 12.743137 4.422652 0.45676303 8.555255 22.247862 -10.204512 11.986351 -22.126953 -4.7484236 0.7249866 1.2250049 -6.7792754 10.559522 15.317286 21.895653 29.06547 7.0086246 -10.832071 -2.0422032 11.7964 -38.98115 18.453688 28.009659 2.8276014 18.690033 28.203842 -17.757887 -9.676127 10.90367 18.383228 -6.157547 9.6251335 8.000737 31.809221 2.4039085 -16.228926 2.5387783 0.035477787 10.753688 25.761433 -38.449787 -11.479029 25.587633 -21.125204 2.7040186 5.720389 0.060541913 -17.879932 6.6640663 -11.903072 8.7127 13.271134 25.669994 37.813793 -3.8305295 -27.759022 6.862189 -12.905447 -18.231373 18.90128 2.2425156 13.746126 24.320042 -13.451532 18.734234 11.516761 21.076952 -4.550065 4.7782693 -6.067762 -1.0638901 33.035267 11.872324 -29.289307 -29.136408 3.7570572 3.977468 -11.588308 3.7914202 17.422318 11.345909 -6.129886 2.3280272 12.314373 21.108522 4.1072097 32.55601 -4.912188 -1.9295336 0.253662 2.8164759 5.9557347 17.36063 12.700985 5.5639553 -16.509926 -1.3128552 8.077595 8.152705 4.525197 -17.487064 2.6889405 0.26564008 1.090214 2.4002717 -12.556642 -1.0417099 14.361788 -23.943876 2.1083293 -3.6684897 -14.335257 -7.5114937 23.267603 -7.9315357 -8.600037 17.877201 -15.163511 12.826944 -45.26878 7.8627768 -13.204168 1.2926772 -15.978416 16.508696 4.2278886 5.5139847 -12.353165 -14.405673 3.5250912 3.1802132 29.902042 -1.2767742 -12.545447 -0.75212693 -3.235385 -5.871143 8.350244 -6.2314825 5.8871956 8.367088 5.510321 -4.625854 -9.778104 21.497862 15.825746 -3.0538054 -3.8659267 2.5845838 5.386349 -8.302302 17.135443 -17.719149 -16.409626 -10.857789 6.0669 -14.57907 -2.4500465 -11.419456 14.393242 0.18830025 1.4288404 -14.703871 18.673113 -8.533241 -13.188949 -9.781187 4.4367957 7.2002764 1.4262153 29.729717 -10.089346 -10.038408 18.829063 -10.459076 -14.010528 0.47074223 -8.476988 -5.088063 20.972666 13.352901 5.157841 -7.4427195 16.077093 15.13575 20.529705 6.9188614 15.609573 -0.8801988 11.080678 -15.486268 13.897098 -0.8562752 8.49058 12.396903	1,2-dioleoyl-3-myristoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as myristoyl. It is a triacyl-sn-glycerol and a tetradecanoate ester. It derives from an oleic acid.
31101	0.18919547 5.8972135 -5.8696394 -4.440205 -5.72017 -10.075366 -9.037875 2.0742736 -0.47152704 4.0941863 3.882204 -10.394053 -1.4820344 14.252073 0.39917526 -1.8586192 11.385017 1.1412828 -13.430844 8.467464 -9.148148 -4.4289618 -11.539988 -6.968555 -5.4377646 -3.3873367 0.80560714 16.782288 -5.222466 -7.281878 2.0556064 -4.3862767 0.62734747 9.235648 11.288934 2.381971 0.701088 2.7052963 -6.559328 0.09755632 -1.0750204 1.9026003 6.6250925 -4.222562 -4.114538 -6.192332 7.425762 -1.923394 1.9297396 4.289607 10.004371 -5.4656734 4.168748 4.5504236 -5.425767 1.7313741 -2.754917 -1.7168928 -7.8395915 -3.7801898 1.9539862 -3.2793734 -2.3906436 12.145562 -5.663969 -0.18370439 2.2693517 7.695633 -1.4928904 3.295905 -4.330993 6.4061975 -7.0385103 -4.69342 1.3891141 -5.4930286 -7.271036 14.926543 13.068031 15.578982 -2.2874343 -2.7180276 -0.49548215 14.149894 0.908288 -8.983201 6.748553 -5.5323105 19.248287 -10.929089 -1.7007592 -2.310533 -3.7348464 2.1050286 -7.1284194 12.400592 -5.6507254 3.4656732 -7.3997946 2.3524764 -1.7421958 -10.6634655 -13.295803 0.03715034 12.075159 1.8887261 -0.6225664 -9.013172 -8.6210165 10.251694 -3.756108 -6.0997477 -4.5870976 -3.6853406 16.678158 -9.4324875 3.4597306 3.9782107 8.888456 12.0373955 -0.050002784 0.34220567 -9.438278 3.0225413 12.771342 -14.422168 17.315683 8.74838 0.21339285 8.465613 11.50925 -1.2977293 -19.234013 9.558694 17.735655 2.749703 4.2637506 1.2925025 9.723023 13.883638 -4.3647943 -4.36933 -1.1080441 6.7409754 10.03523 -5.437962 -7.960911 10.225161 -9.025758 -0.62451327 3.2507465 -3.0620115 -20.207174 3.9326453 0.72452706 -7.2636952 7.517976 4.155485 4.3689036 -9.630328 -8.1101465 0.5441385 -14.895097 -6.9085984 -3.0546753 -9.727 19.355349 7.6224933 -8.018331 -7.9086504 -6.189499 5.2016616 10.333046 -3.4450932 -0.87711704 -7.8354216 2.1723905 12.197412 -9.304314 1.6743196 6.3026023 1.4248042 -7.151186 -1.8397781 9.415868 -7.138183 -7.270295 9.367315 -0.94929934 6.5286283 14.134349 1.7686912 1.3686845 -5.7294416 -4.4905434 1.0629358 7.466734 -1.840246 2.0059438 5.420654 8.323178 -10.020894 4.004283 6.8591843 3.984966 6.7486653 7.483039 -5.4881706 4.7929363 6.0921216 3.5991354 2.5751622 0.12915893 1.3988183 7.314843 4.7484975 0.9261177 -0.95321923 -7.1712418 0.24636036 7.794623 -15.720967 -4.782534 -5.2450833 -11.7631035 -5.1244483 1.8679562 -6.26602 -1.9997532 0.5262904 1.9434391 3.345397 3.409665 -0.097939074 2.9657743 0.6235476 0.43553305 2.0216954 -0.14808363 -4.3529725 -1.6952871 -10.049754 -8.307705 0.53594357 -1.7967885 -4.7576156 3.0629787 3.8267307 -7.6780457 -1.7131048 11.754148 7.6294255 3.898602 0.9524801 -5.8074017 3.324031 6.1804824 -10.058068 3.402586 -3.7242155 -4.857583 -2.7877264 -11.696783 0.9701402 -12.245949 -1.7123997 -0.36397105 1.919695 7.2826524 4.777973 4.6073937 -9.630881 -4.849681 16.093538 15.712381 -7.527925 3.8936036 5.2449594 -8.29814 -9.874987 -19.916662 -6.2419257 -11.433383 8.631213 5.784479 -9.851213 -6.922537 1.6997993 12.205875 2.283544 4.697765 -1.3704641 21.236223 -7.012679 -3.3179429 -14.365551 2.423418 -1.6493009 2.5603242 9.302167	Bromocriptine is an indole alkaloid. It has a role as an antiparkinson drug, a hormone antagonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergotaman.
137547	-0.008351907 1.1284679 -0.68991363 0.16629484 -1.0693225 -0.97509825 -1.8306503 -0.3894694 -0.89050466 1.5489358 0.29036325 -0.82643366 1.4916606 -0.22019498 -0.49256226 -1.2981323 0.89673823 0.5839399 -3.1918335 1.4998895 0.4156844 0.3488755 -1.4462883 -2.0418339 -1.051335 0.6307194 -0.6860965 1.9729654 -1.3478546 -2.9163566 -1.0438576 -0.80178195 0.11495276 2.5838888 1.6144708 0.24188204 -0.5257255 2.623908 0.9275088 0.6032555 -1.5077548 -0.46442145 0.91626585 -0.16476424 -2.5188723 -0.55265605 0.2552665 0.003181626 -1.4069595 0.17443396 1.7615112 0.15518631 0.9830538 1.7885581 -0.08987543 -0.016282 0.34426716 -0.15181923 0.22235414 -1.1846417 -0.7665936 -1.7679002 0.13133705 3.2397494 -0.38576707 1.0047337 0.6145983 -1.0098426 0.91337234 0.21431062 1.0384986 1.8910718 -0.79468733 0.05959534 -1.2176943 -0.22188781 -1.0950042 0.9778848 0.102213494 1.8335834 -0.2649101 -0.4025983 -0.29196623 3.4735794 -0.6744138 -1.3329662 0.30192184 0.6301701 1.9604516 -0.41274637 -0.23873907 -0.6693141 -0.024164848 0.47768956 -0.4924904 0.62257236 0.22375503 -1.433764 -0.21205015 0.51350003 1.2464712 0.53680277 -0.9333768 -0.66871965 -1.5894737 0.7965503 -0.1323543 -0.29087335 -1.1869801 2.07858 -0.20975421 -0.13338757 -1.2331204 -1.6149151 0.09520541 0.6930376 -0.20345938 1.1916437 0.32167614 1.2952267 0.26439834 -0.39599013 -0.82156456 -0.26925462 0.22805199 -1.5256047 1.6358328 1.8799784 0.33555698 0.6334375 1.0442423 -1.4950423 -0.7127979 -0.11121468 1.0325 -0.27892193 0.36080486 0.49110442 2.7326488 -0.3648249 -0.32854062 1.1333846 2.0227604 0.54028666 1.7892385 -1.948635 -2.2557998 1.8465967 -0.95290303 0.40872204 -0.025109798 -1.2257224 -0.51926386 0.47497782 0.6730932 0.6834088 0.61663485 2.2871852 1.2148652 0.957096 -1.580785 0.6705117 -0.0819426 -0.33246946 -0.6004007 -1.6284295 2.420483 1.2658257 -0.62270015 0.5617749 -0.3494803 0.89483887 0.90753144 -0.6270925 0.56545055 -0.58002114 2.8584492 0.10106617 -1.8015565 -1.3412488 0.3553345 -0.001297161 -0.7949047 0.11457586 1.3413869 1.4010966 -1.832583 0.12799338 0.69056076 1.2020962 3.1494253 1.8569572 -0.51997364 -0.9438471 -0.10232034 0.41622433 1.6386459 1.4832717 2.1996512 -0.8376398 -0.99899656 0.4202373 0.36199802 0.7198283 0.22008945 -0.7134108 0.37555835 -0.39184073 0.52442974 0.29067478 -0.0840179 1.344479 0.64751714 -1.5258429 2.6721883 0.30667734 -1.6681923 0.25590426 2.3252337 1.0930852 0.24495715 0.39873236 -0.6596886 0.9148247 -2.622364 0.3965941 -1.1062407 0.502444 -1.23263 1.5625681 0.35931772 1.2222042 -0.73084813 -0.24887638 0.5642905 0.82159626 1.2149619 0.7399674 -2.0069897 -0.6893585 0.7088195 -0.76627034 -0.19929162 0.15701371 -0.58690965 -1.4938626 0.79349095 -0.61790633 -2.0416214 -0.43191394 1.4127853 -0.072868004 0.27803436 0.9112791 0.6758835 -0.34192744 1.4731336 -1.3259617 -0.55411077 -1.2920527 0.44030142 -0.4876653 -0.63171077 -1.5994909 0.24365452 -0.7743323 1.3139389 -0.8392985 1.2711468 -1.4036552 -1.376412 0.007200867 0.9118981 2.7194252 2.0205612 0.46436945 -0.8943267 1.2770993 -0.628603 -1.3018857 -1.4058144 -1.1681972 -0.30829513 -0.39890084 1.09724 0.2680655 -0.7235795 -0.22061424 0.9942887 0.60968345 2.544746 0.3362078 2.4067566 -0.90282613 0.6726661 -1.5409057 0.16712463 0.21496418 2.1233602 1.1996162	3-butynoic acid is a monocarboxylic acid consisting of acetylene carrying a carboxymethyl group. It is a monocarboxylic acid and a terminal acetylenic compound. It is a conjugate acid of a 3-butynoate.
73416432	6.3759413 6.816838 -2.9347312 -5.5068398 -0.37479255 -0.35837013 -5.7872877 3.9262903 -4.580276 2.6221523 6.67682 -7.2009964 0.14314261 5.815687 -0.47704232 -2.7929285 6.5933285 0.6675697 -5.564492 3.8812494 -3.4440234 -0.7879376 -4.415124 -4.4992666 -1.0869453 1.2738231 1.5929238 7.916029 -2.8179333 -5.7136307 2.1696877 0.5296031 0.7454959 6.069543 3.394918 2.4282908 1.8863341 4.3389955 -1.0522211 1.8986528 -3.4966097 0.12361765 5.0353827 -3.0252633 -2.8729892 0.64571977 4.798547 -3.63235 -0.029185794 2.8338432 4.760662 -0.0037071928 0.78177667 2.5666485 -0.7780878 0.19084148 1.1967732 -1.8185614 -4.0181365 -0.78577423 2.4776015 -3.0507908 1.1198102 4.5021205 -1.3975737 2.1410625 -1.2752981 2.689173 0.12253809 0.7114996 0.469443 0.85322857 -4.191825 -1.5963938 -0.38262376 -1.541607 -1.2200274 5.3680706 6.673445 6.305629 -3.9932754 -3.4491382 -0.43579882 6.992924 0.79089904 -4.430897 2.2841387 -1.3535323 10.047797 -4.45612 -0.71767974 -0.2446218 -2.209995 2.9364576 -1.687447 5.5810804 -0.9756267 0.41902697 -2.0406396 2.9141066 -0.3172704 -6.0945873 -6.7673683 -0.044965073 1.3078084 1.3920399 -1.2863104 -4.7969146 -0.8643693 5.239985 -3.699043 0.029192924 -1.3494432 -0.5008291 5.9808335 -4.96698 2.314729 2.6818545 2.2045612 5.892455 1.5828915 0.766545 -3.6422496 -0.9637092 5.5757585 -7.919731 7.8124475 3.53981 1.5621738 5.4709296 6.248705 1.1315176 -9.692853 5.838973 6.671235 0.88662976 2.2135422 0.873543 5.775791 6.342625 -1.6201543 -1.5546072 -0.7071515 2.8189137 6.2010894 -6.66656 -5.030602 7.941676 -5.0928698 2.0830843 2.3894024 -1.1000272 -6.407022 1.3145174 -2.1594534 -1.8051924 3.4519815 3.5097964 3.2158828 -4.1059837 -5.1051464 -1.7346967 -9.922483 -4.128915 1.403166 -5.0385222 8.517928 6.5909147 -3.125477 -1.451454 -1.9981812 0.93703985 4.6856737 -0.5857979 -0.1660786 -2.602452 3.4681838 6.042729 -7.066853 -2.4597325 5.782584 1.3518376 -3.1101346 1.9584079 3.8724396 1.0641168 -2.5470061 2.4427803 -1.8273499 3.4190414 5.83765 2.2127314 0.68239474 -2.7898128 -4.477958 -1.2601347 -0.73195 -0.87264967 1.6678725 1.5312148 2.0819428 -5.446361 0.91592 3.5125756 0.49881408 1.5811931 1.9945946 0.17210802 2.0344207 6.0961614 -0.56145567 2.7980914 1.4604427 0.82351476 3.6230817 0.6399874 -2.748882 -1.4655709 -0.7831381 -0.7469743 3.5195389 -3.8819222 -5.8476157 -2.4106672 -6.215908 -1.0704138 1.6653181 -3.0474398 -1.4439298 -0.23510435 -0.09356903 3.2893844 -0.660181 -1.8922019 -0.19830388 3.1706846 0.4937749 1.8946452 0.45108345 -1.1197801 1.2658398 -5.422013 -4.6436033 0.36981183 -2.690283 -2.666256 4.0380855 1.416107 -5.605619 2.48306 4.050741 4.925727 5.166587 0.059107915 -2.5747547 1.3838058 4.1538534 -4.0511804 0.26293036 -6.2926884 -1.421729 -0.3564751 -3.9908595 1.6992638 -3.4458368 -0.6421725 -0.9195987 -1.5886799 3.4700668 2.9812508 0.29074797 -1.3596871 1.0325286 4.477242 6.8685265 -5.680171 -1.1454079 1.1584529 -1.4381616 -1.5708647 -7.7601423 -5.1782246 -4.327704 2.8226724 3.694856 -3.6140842 0.86597335 -1.6683536 3.5563514 0.29893777 3.034671 -0.87524843 8.295232 -3.3154714 -0.5265967 -8.711038 0.5469754 0.21774521 -0.5239528 4.08055	Dextrobupivacaine hydrochloride hydrate is the monohydrate form of dextrobupivacaine hydrochloride. It contains a dextrobupivacaine hydrochloride (anhydrous). It is an enantiomer of a levobupivacaine hydrochloride hydrate.
72551570	7.4173403 23.552498 5.0867076 -10.745795 8.235969 -27.481693 -4.4435315 18.434683 1.3596313 15.962145 18.277802 -19.578114 -0.1752536 7.3445187 5.196185 -10.190809 7.152121 3.3918514 -39.42179 14.29429 -22.499445 -19.958076 -18.06516 -24.786268 -18.290428 11.661558 5.0547276 24.183495 -10.970033 -17.34733 0.97677934 -3.2638786 1.9775409 19.628534 24.968426 12.247757 0.901881 27.54887 -1.9026619 7.53211 -13.211817 -5.275097 -6.056264 -8.8787365 -25.960068 0.62598103 5.567035 2.6738634 -2.6647122 14.876403 24.396662 3.0347362 16.340998 14.309624 20.673225 -10.601484 3.6966434 -0.56271833 -7.299363 -16.157747 3.8769393 -20.23269 12.683223 25.655191 -0.6369565 -0.5590179 5.696422 0.38532674 7.5554647 1.5605397 1.1736634 6.2777853 -23.995365 13.5425415 -2.1282284 4.529278 -18.184961 14.292915 7.4758615 7.4792624 -13.598049 -9.582233 0.5090887 14.614828 3.417179 -4.0816126 14.747812 7.9313493 25.06458 -14.6968775 -2.7127185 2.1249225 11.98947 2.1391613 -5.6817465 -1.1737825 14.136511 -2.6922204 9.425829 7.8998857 13.956559 12.192305 -15.751369 -3.186772 -6.2036095 1.5298104 1.5370913 2.3143733 9.990127 27.803448 -21.427332 -0.8886833 -18.648838 -4.251675 14.039307 -3.6158462 -5.3322253 5.956349 17.621416 20.188637 25.387892 1.7209883 -28.127813 -0.53551024 14.04977 -31.861887 33.278015 23.466702 -5.63526 25.243416 21.442938 -4.200409 -20.623857 21.825619 31.629948 -3.3430433 10.0851965 2.22385 36.144844 15.989719 -6.720426 -4.9539423 5.073059 20.016573 34.444622 -33.375175 -9.963701 32.87757 -30.014807 4.7607346 17.361795 -0.5609102 -29.307127 6.905356 -10.991763 8.387572 23.340517 27.888489 33.96306 -12.678203 -21.045227 3.3880765 -25.37596 -14.748786 14.211585 -9.96709 33.820976 17.953262 -18.207546 2.8990824 8.875714 18.219704 11.772343 -5.4992003 -0.32849175 -5.97066 33.720337 12.593303 -10.76796 -12.915943 2.137362 -1.5629231 -10.121226 -1.1416949 20.894804 5.284023 -3.8602607 -4.407218 7.526204 4.8175845 16.76018 21.007864 1.1924334 -5.5999775 -4.3398347 10.015467 4.226571 0.878769 1.3162037 -0.6018098 -11.441703 -10.498676 14.692095 17.171867 5.056888 -2.380721 2.663978 -4.696194 12.881558 13.146552 2.0490708 5.014988 4.3821564 -3.2897067 1.2344475 10.418751 -9.674042 6.423976 18.578089 -5.2967753 -6.445139 -3.2614162 -10.819788 11.858132 -29.894684 -8.067625 -10.648224 2.2208555 -2.7993786 3.7403455 0.6227339 13.894161 -9.867055 -8.608051 0.6937933 1.6260812 25.61699 -4.191072 -7.505705 -6.2302103 4.522499 -1.8322011 1.2095845 -7.2195168 14.98742 1.4200002 1.5342581 -10.807879 -7.317986 5.382668 19.275938 7.7439737 4.449972 3.4441314 -1.6267847 5.2873173 10.073299 -25.454367 -10.661276 -5.1221805 -1.743684 -13.519551 -5.5043526 -5.672272 10.239494 -2.98197 10.430876 -1.9872566 14.863869 -8.782864 -3.4104853 2.7239747 11.992761 -1.108686 22.445002 14.537205 -6.351824 -15.681797 5.716128 -1.6196542 -3.0847657 -5.5864983 -9.939201 -0.16793469 18.715078 -6.3252764 0.8959089 -7.6910753 13.797133 -0.9773734 18.648933 -2.7149122 19.128254 -6.979564 4.792595 -22.58409 1.5308431 8.633912 8.831381 10.690347	(3R,13Z)-3-hydroxyicosenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxyicosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxyicosenoyl-CoA(4-).
85904018	2.1886213 2.8956904 1.7873354 -9.695123 2.541174 -5.062914 -1.9706044 7.246663 -6.61265 3.833207 5.1162615 -12.352313 -0.019845128 -3.5122342 -2.751223 -4.796479 -4.1075478 6.1104965 -9.830004 -1.6350406 -7.6713743 -3.8778715 -0.7236473 -17.362423 -2.8006012 10.464684 0.37301213 11.111953 -7.237506 -5.2053103 2.4554694 -5.859414 -1.6356606 6.805935 9.035509 7.1255236 -8.32176 17.818544 -4.917143 8.696874 -2.6497257 -13.016256 -0.85134417 -2.1505258 -12.924709 -1.1400651 -3.4920394 4.459051 0.28858024 9.23339 7.815513 4.357033 6.8825803 6.412711 5.140636 -10.269707 2.5524406 -1.913904 1.4520055 -4.44673 -3.9119427 -14.22914 1.7477013 16.084139 8.505861 0.2271085 -1.4119004 -0.6676074 2.4481819 -3.636714 -1.4427698 -2.5812607 -5.321335 7.839091 -2.8053737 -0.17228207 -0.123793036 8.128064 1.4787992 1.68871 -8.748313 -1.129474 0.14889684 8.317254 3.0152476 -0.46817398 5.0741363 3.1763535 16.08679 -7.594355 2.4779158 8.483756 7.2969284 -2.8871493 1.1296045 -1.4407094 0.38742185 0.8156683 5.9542475 11.646233 6.6934156 6.7183394 -6.028261 0.11917779 -10.752078 7.2507143 2.2688372 3.9538267 5.219015 11.33159 -6.072221 8.055381 -9.855415 -2.1675153 1.9046724 -2.5626018 -1.0685997 4.77044 6.8561187 13.57578 14.41183 6.8781886 -10.03474 0.69660133 3.2569547 -17.968739 8.235032 12.9975 1.6765794 6.0644765 15.664251 -10.736194 -4.729069 4.5117316 7.0493574 -3.8138337 6.6266475 4.5500345 16.83232 -2.2893324 -10.728548 2.152107 0.5943258 6.162237 13.280789 -18.850101 -7.761556 13.775739 -10.571187 1.5900156 4.5138836 -1.5213537 -7.74512 4.8410087 -7.4407883 4.4423904 6.5002327 12.946793 17.724607 0.24572332 -10.449761 2.4553938 -7.574694 -10.067344 9.019761 3.0388613 6.646419 12.070748 -4.4608164 8.811326 4.245982 10.939091 -2.5555558 0.78619874 -3.8722074 -2.6571531 15.793289 6.5237217 -17.99145 -18.286028 1.5109578 1.7841252 -5.027311 1.6432315 8.89605 6.2955503 -1.9091698 1.538495 6.938973 12.878299 3.102838 15.85673 -5.3406506 -0.65989053 -0.9848131 1.857383 -0.082451954 9.461387 7.49059 2.6431668 -8.726919 -1.0813301 4.682604 5.3182015 2.3381374 -11.550615 1.4036174 0.020465463 -0.2567383 0.014322035 -4.987842 -2.1598628 5.5631104 -12.30934 -0.9896011 -1.9985695 -9.601252 -0.5381565 10.52359 -5.353042 -4.87651 5.920061 -6.233225 5.124026 -23.216068 2.381045 -6.1764126 0.47877908 -8.846054 10.868749 -0.70858145 2.5951726 -8.088299 -4.856263 0.8856017 -0.20355666 13.629977 1.3185636 -4.437197 2.6546109 -2.850097 -4.566909 4.8083735 -3.2881901 4.756231 6.146991 3.426064 -3.8792338 -5.4741974 8.885026 7.2835183 -2.1477938 -1.4222254 3.5455902 1.4735138 -4.292061 6.3960423 -9.977407 -9.600895 -4.4450455 0.821121 -6.8591104 -0.7458344 -4.3895884 7.471456 -0.017940491 1.4741523 -9.1497345 9.249355 -3.4036715 -7.2514067 -6.328133 0.4176923 2.92753 1.2579272 13.955845 -4.3958044 -5.141191 9.24429 -6.702557 -7.845989 -2.1371179 -4.644048 -3.851354 11.365364 4.418836 0.93544894 0.61508465 8.241691 8.117749 9.750163 3.851931 6.7532125 -0.37119246 3.499435 -10.234763 7.5743995 -1.0343246 5.17207 6.961282	26-methylheptacosan-1-ol is a very long-chain primary fatty alcohol that is heptacosan-1-ol substituted by a methyl group at position 26. It derives from a hydride of a heptacosane.
3611	-1.6784872 2.1212008 -1.696615 -2.3148265 -1.2149022 -3.3967288 -3.0862632 0.6937354 -2.0057766 0.45617846 3.7031744 -4.9888263 0.642447 5.71094 2.3388178 -0.35386413 0.76109785 -0.3160532 -5.681015 2.62705 -3.4263546 -1.9834198 0.23367253 -3.1866298 0.1643333 -1.0836478 -0.9566502 4.5285697 -1.4211719 -2.4122288 0.16594511 -1.8417677 0.80144256 2.4814827 1.6073836 2.9406977 0.6708999 0.46306098 -0.8300118 0.018718414 -1.0246242 0.8615319 0.083829835 -3.0273101 -1.0231891 -1.548111 4.927541 -1.7210864 0.60033256 3.425749 4.5525 0.21543038 0.88661987 1.4570583 -1.6127067 0.0049709603 -1.3407929 -2.2629485 -1.8638762 -0.46531343 -1.9687593 -1.54797 0.12352588 2.0826952 -1.0678077 0.4711003 0.84796506 1.6951624 -1.499043 1.6681664 0.43658403 2.0851138 -1.7126433 -0.27014035 -1.6039697 -1.8728082 -3.023506 4.425695 3.513125 4.7641287 0.6863457 -1.3171345 0.34160978 0.72063947 -0.04132665 -1.936405 0.87872314 -1.5363657 5.5969334 -1.8258196 -1.5068651 -4.076528 -0.5416644 0.71230614 0.55358195 2.2930362 0.26625565 1.3537163 -3.7965126 0.038990103 -0.8201967 -3.2234657 -3.1203594 -0.9285849 2.183101 0.110545814 -1.1580806 -1.8460375 -0.08133402 -0.05288003 -2.0636408 -3.5312233 -2.767029 -0.82199126 3.0458245 -1.6770139 1.8977318 0.45795852 0.53714055 3.0342336 0.73036724 -0.127561 -2.8304062 -0.80186373 3.5446525 -3.5841415 2.8944597 3.674779 -0.8379216 -0.03784193 3.2634706 0.06173455 -4.947454 -0.39651734 3.392865 2.0283527 -1.6185955 -1.340517 1.6158121 2.6194534 -2.6170313 -0.6841053 -1.5316819 1.9365569 5.297281 -3.8339238 -0.7695118 0.24613503 -2.8838174 0.16905895 3.5550077 -3.1450527 -8.0684 2.0399725 -0.7558408 -0.5451737 1.6276145 0.26687795 -0.8362149 -4.338017 0.10732765 0.10642367 -1.404855 -2.189332 2.7325306 -1.3420827 5.2218237 2.133286 -0.99622434 -2.6012232 -0.86484927 0.9847384 2.7864895 -0.08511788 0.6745076 -2.1413655 2.3808613 0.64643174 -3.7857127 -0.1670836 3.3101032 -0.49012935 -3.3838167 -0.64069957 1.9033445 -0.26567075 -3.570838 2.899726 -0.68574715 1.3321412 2.9980936 0.24566263 0.17171624 -1.671503 -2.6655207 -1.4807776 2.1785698 -0.013423841 -0.5071211 -0.27077517 0.52029616 -4.137349 1.1217866 2.2296743 -0.36691087 0.36424455 0.6740423 -1.8730866 3.0352283 1.0600288 0.029856807 2.5731 -0.30735385 1.442681 1.1081415 1.110203 -1.1809392 3.074263 -0.531533 -1.626986 0.8338102 -4.6076927 -2.8752162 -1.3630146 -4.384723 -0.055410575 3.4162798 -1.026972 -0.4679108 -1.5082172 2.4842143 5.5602813 1.0843414 -1.9657682 -0.20230019 -0.43156505 -1.3492645 0.41870785 0.7756177 -1.4941417 -0.89923096 -2.12647 -1.2806798 0.07758021 0.51149327 -0.8643125 1.0844342 0.27824184 -2.3790176 0.587847 1.381945 3.63205 1.8777984 -0.15446737 -2.4306407 -0.26760018 1.6789021 -1.9968443 0.9812926 -1.7250414 -0.5549278 -1.3034215 -3.3465593 2.412432 -3.2600293 0.60856956 -0.18096024 0.75481725 0.7837806 2.3184927 2.2092628 -2.607895 -0.90058196 4.863137 5.162379 -2.1413364 3.1726613 3.3208401 0.8082011 -1.2342124 -5.157127 -3.2931097 -2.8563468 4.2621646 3.3767993 -1.3653551 0.95588815 0.28266716 3.2881682 0.45381808 0.9994131 1.0744356 4.0178604 -2.922486 0.13984168 -3.4057865 0.102016315 -0.6821945 0.14399281 1.8129604	Beta-thujaplicin is a monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has a role as an antifungal agent, an antibacterial agent, an antiplasmodial drug, an antineoplastic agent and a plant metabolite. It is an enol, a cyclic ketone and a monoterpenoid. It derives from a hydride of a cyclohepta-1,3,5-triene.
70678555	2.9974813 10.568989 -9.074864 -11.604355 -10.273985 -6.089512 -5.151723 9.831737 -0.5161276 10.461154 6.3953385 -21.39118 1.7864566 13.648178 3.428279 -14.887771 18.843784 -0.35193598 -23.795202 4.462605 -1.5981088 -20.942762 -8.552176 -10.692154 -8.888485 10.782641 1.1588919 19.509304 -9.127689 -21.824972 -5.6811576 -1.1918639 3.1977758 19.51982 11.148442 9.673123 -5.7453413 19.28904 -0.001628621 9.34862 -10.371185 2.2941487 8.174699 -17.602606 -18.057108 0.5488882 0.89409626 -0.65304494 -4.0094447 8.575269 9.315376 -6.4401674 9.279974 16.642393 6.7896295 12.688859 2.3684678 -0.73427564 -2.5828989 -4.746526 13.8093 -14.965867 -2.5703225 20.703676 -10.578081 -5.7758226 8.392741 15.688606 2.9308252 -2.720822 2.6478007 5.8981175 -23.181396 -5.6216946 1.7515521 -8.732586 -4.5050945 11.196592 10.952755 16.66533 -1.7846665 -12.496597 -1.3701575 16.840435 5.4567175 -1.8285441 -0.2537317 4.5664973 10.718522 -11.828913 -6.678221 5.992079 5.937406 -0.9652519 -1.0373154 10.036127 3.9878929 0.6832099 -6.666791 -3.315908 6.280679 -22.123274 -16.039108 -6.859188 0.73740155 5.8466754 -0.7250999 -11.454018 -3.310095 16.638834 -5.6342287 8.4684925 -15.91173 -11.295171 6.1935954 -4.402125 8.3306465 -3.4424243 2.8535137 20.850958 9.060232 -0.41851124 -10.019331 -3.844827 7.4081483 -20.955036 20.40226 5.575737 -3.5472696 14.173782 11.752281 -7.268072 -14.499573 1.2034945 24.924967 6.9188685 4.1187534 10.617474 38.184063 17.24372 -12.674128 -2.7920709 -5.165553 10.576003 11.671185 -26.97845 -16.90076 13.173963 -15.207161 5.2293196 0.8844671 -3.78072 -32.476288 1.0458246 -3.414484 -0.8684771 20.640379 20.083008 21.66722 -15.45038 -18.156256 7.5611 -7.3364043 -11.009946 -1.6494522 -7.828113 23.625763 13.28046 -10.927588 3.270142 2.158537 7.5630956 7.6072526 3.6449175 -3.391746 -6.875406 14.881349 15.626229 -6.0843496 -1.1811863 6.162177 -6.860188 -17.948141 -4.2107697 15.586011 -0.26539415 -23.880417 15.856508 6.2685237 8.747443 27.118824 18.312332 1.039494 -8.302448 0.80617464 1.6865077 15.723457 2.2223334 10.07239 -3.1467948 -11.446092 -2.1182458 5.560383 20.595016 -11.6419735 -3.4317675 10.639707 -2.92601 9.3906 9.850209 2.7452257 18.242073 7.4416494 -13.948095 21.31621 -3.988916 -10.051302 -3.626867 12.489583 5.9192452 5.835787 -6.533869 -15.605512 13.113856 -24.202478 -5.4107156 4.6091943 2.5441976 -1.6217271 -2.600366 4.6878595 8.267826 -6.077156 -21.7157 4.8283634 6.8299365 19.408875 -2.1191492 -3.784295 -11.204447 3.8052547 2.8831506 -16.575129 6.204567 -4.990647 -17.748905 5.2682858 7.583765 -6.6616397 -7.042178 20.286095 4.340916 -12.339939 3.8890722 1.3869066 7.294273 21.027824 -7.7105427 -1.6503879 -17.76215 -2.0059476 -18.745564 -10.740241 6.7251906 -6.563898 5.5590277 7.0803638 -6.2114906 5.851842 -10.49003 -8.500733 8.861311 14.59067 19.24198 9.205086 1.1823004 -5.0647 6.1955924 -10.69439 -12.069675 -17.162113 -0.95220673 3.5409143 -4.105491 8.051497 -8.023555 -8.02941 3.3888497 20.982489 -3.9466023 19.638494 -6.8666687 23.027304 0.22738454 -5.179131 -23.806725 9.792969 1.7589242 15.283067 17.171644	Cobalt-precorrin-8 is a cobalt corrinoid that is precorrin-8 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It derives from a precorrin-8X. It is a conjugate acid of a cobalt-precorrin-8(6-).
24857881	-3.3315759 7.6537094 -4.588761 -3.7157652 -6.2592373 -10.448415 -9.229566 -2.353218 1.4788988 3.927266 6.934549 -7.5280337 -1.0796283 12.468816 3.481527 -1.7743325 6.604614 -1.2784345 -19.871365 5.125687 -5.462408 -15.650351 -7.1359067 -1.6127074 -8.3199 -0.06648869 -0.29349205 13.062433 0.14867096 -8.354786 1.9794953 -6.151301 -0.11472416 7.5584326 12.2780905 6.07188 -0.50269383 4.1706915 -3.818398 1.1069828 -2.6576688 1.499701 4.7905936 -7.109026 -1.8018994 -7.0919333 1.0921081 -2.1533241 -0.41052723 6.3006077 9.933363 -2.3721032 6.683391 2.3070316 2.5257697 5.013983 -4.618245 2.8743672 -2.0217538 -1.8908393 1.5879933 -5.38379 -3.1066751 10.904495 -2.910203 0.90262645 8.491481 9.829386 0.49956155 -2.9015746 -2.160045 3.9365396 -9.049916 -1.4764345 1.1747687 -2.5746706 -7.896521 13.703778 5.955144 11.647313 -3.236792 0.2913017 3.457067 8.482686 1.0732732 -6.446664 2.459976 -4.977117 14.302388 -6.1679306 -1.9337802 -2.3787897 0.57638484 -0.9074105 -5.936182 6.679573 0.2579407 6.7795906 -4.685915 -1.962904 3.8730915 -9.689028 -9.655952 -1.7494533 8.642521 3.0124125 -1.4892669 -4.3955784 -3.216165 3.6750104 -6.0493073 -3.0064483 -5.131977 -6.3988013 8.930881 -3.3481858 -1.9303305 2.687559 5.2807965 8.603398 3.807725 -0.8296987 -4.9984694 0.28442976 8.280928 -14.358807 13.657126 5.500686 -5.599015 3.794538 6.0669355 0.42312133 -10.219789 4.549402 14.877513 3.135695 1.6693153 -0.710056 8.943775 9.314202 -0.14244111 -0.78210616 -3.984041 3.278827 5.5732617 -8.822176 -5.975977 4.493743 -7.550748 -7.0072165 0.2163283 -2.8262274 -15.651462 7.1078568 2.752469 -5.187185 6.414827 3.1741412 3.3073287 -7.8792 -3.2183788 5.635474 -0.87089324 -4.9001737 1.4426806 -0.19025226 14.489341 6.5589423 -9.080354 -4.8169584 -1.1343842 10.159004 3.5754168 -0.89427257 -5.2660546 -5.31517 4.3516326 3.8641336 -2.5372922 -0.47995216 -2.770031 1.0310111 -12.410021 -4.310347 2.6053805 -1.7692754 -11.372635 5.902414 2.8017387 1.091178 6.623682 4.0380583 1.0082072 -2.7330709 5.039934 -2.669334 10.285752 -2.4764907 2.1246505 2.3911095 2.3557053 -3.1675777 0.60077274 8.80698 2.4256196 2.906156 4.1748056 -5.9245067 7.0055547 0.3640903 2.4818528 2.4639251 2.0943003 -6.0849266 2.1539662 2.699386 0.9338039 0.6459281 -2.4419384 0.05578468 1.3601316 -7.9887238 -2.3258839 1.4741888 -5.342286 -3.1346536 -0.2643121 -1.7678444 1.9434211 1.4916701 3.135312 5.2968817 6.6302767 -3.8293178 2.9899814 -3.0906148 -0.021824729 -1.5450544 -6.0091786 -7.4982467 -6.64792 -2.0957441 -5.5003133 1.7550932 1.0243124 -2.8155484 -0.5204983 -0.55493075 -6.888386 -6.709628 6.56817 2.0721521 -2.9690332 4.228978 -0.50248086 0.21717048 5.48321 0.592873 0.8611883 0.14894216 -4.120901 -3.5381997 -5.89616 1.8217952 -4.5316715 0.48530102 4.7980566 1.7710891 3.5090435 -0.27912408 3.7173033 -7.5586305 -2.9716265 6.8382525 7.3461075 0.13469023 3.0371614 9.777842 -0.02784044 -2.747654 -14.549341 -0.3600852 0.22627164 12.531644 4.160834 -2.1928594 -9.187867 1.7438208 9.379281 3.6366193 2.195501 1.435435 11.160312 -2.6310575 -2.5881283 -10.154069 3.7922118 -0.6423341 -1.2508234 6.4266253	Chaetomugilin A is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is a delta-lactone, an azaphilone, an enone, an organic heterotetracyclic compound, an organochlorine compound, a tertiary alcohol and a secondary alcohol.
31703	0.74701226 10.261415 -2.937684 -4.360544 -5.467844 -13.572895 -4.0036645 -0.70770353 3.8782728 4.2861285 9.875889 -9.438277 -4.430725 14.88846 5.670665 0.9570364 12.905085 0.6257304 -22.775793 10.1002 -2.9060307 -13.984253 -3.632012 -4.5465765 -3.6408646 -0.6597132 -0.62634444 15.44162 -1.1768137 -5.6674128 1.6452783 -2.6124165 3.2688832 9.971112 10.622109 3.6313787 -4.3678994 8.341453 -1.3176094 -2.9316995 -5.7086945 4.488001 1.6002772 -9.644389 1.432536 -2.9081216 6.1174474 -3.3304887 0.34433204 12.120657 9.5446 -4.4975753 6.3434377 4.7121964 3.2500257 6.3253636 -8.827743 0.7659972 -7.008033 -3.3667412 -0.9916245 -3.8043272 -4.3514366 10.652163 -5.449117 -2.849619 4.308816 8.330229 -2.8716197 4.712944 2.1980295 1.3027253 -7.5809317 1.2688305 -0.47317767 -6.921775 -12.985784 17.110502 11.217341 13.358505 -7.4263387 -7.638121 -2.6227324 5.153455 2.210046 -5.5510564 2.3215718 -6.2748423 15.639526 -6.066045 -0.6312107 -2.6809063 -4.2962856 2.3395345 -2.6487746 6.149206 3.8922033 1.5942918 -3.4751344 -2.140532 6.3800454 -12.501356 -15.851651 -3.3594778 11.106708 2.4132805 -3.0559363 -6.156789 -1.4302342 3.6743174 -8.014802 -1.022271 0.62144417 -1.1985557 16.375946 -7.573234 0.6754101 -0.88086516 6.426563 9.531348 6.585552 2.4824767 -12.043951 -2.4169543 11.745377 -14.357216 14.116823 6.478595 -9.347575 6.7621403 4.648928 2.196995 -18.321434 7.865435 21.14333 7.5810647 3.7572498 -2.2657826 10.6520405 15.761514 -7.466182 -3.1841614 -5.276614 4.8079877 14.171943 -7.922018 -9.3657 9.088953 -11.621658 3.0418353 10.161683 0.31164333 -20.724707 4.321369 -2.841982 4.670945 15.451617 5.219426 2.5758843 -9.691754 -10.64332 1.3608067 -7.303016 -2.1312933 5.013026 -7.2773314 23.447582 9.375838 -9.29991 -7.490625 1.1284373 6.1497717 8.6791115 -4.9899817 -1.9684838 -1.2700574 8.768913 6.9807634 -3.397434 4.145392 -2.2824385 -1.0388448 -12.284906 -3.040502 3.1861727 -5.152759 -6.748474 3.7662916 2.2499373 0.31356743 3.8012257 5.5345554 3.008814 0.054713994 -6.897782 1.4870751 7.199609 -4.1178646 0.14343596 2.2275796 2.4059012 -8.834976 5.6077933 9.878048 6.3654428 1.3648286 -0.27701378 -1.3350494 6.1133275 6.9666224 1.1710792 7.2252064 -3.9472926 -3.4172773 2.8708115 2.7312582 1.2144104 4.4790835 1.3820943 -1.7928746 1.7863185 -7.9136395 -2.1815302 4.212951 -9.058519 -7.552019 1.1838684 -3.8507717 3.2874608 -2.267471 6.35593 8.523195 3.3334491 -1.1421776 -3.765854 2.6460383 0.30127224 -1.6516911 -4.4405904 -9.037252 -2.7307396 -8.368208 -8.151809 -0.24262707 2.1270735 -4.7019305 2.5171087 -0.87707007 -1.9171205 -2.4875293 3.8420324 6.0713015 1.667809 3.7104883 0.6955112 1.8859975 3.7309728 -11.937689 3.077806 -2.1793246 -5.709368 -9.263925 -6.0115623 1.2573187 -3.64706 -1.1553019 5.369704 3.2008615 4.978479 1.5718092 4.447672 -2.1831288 0.19526915 11.179919 15.238837 2.5791023 3.7689137 1.0667905 2.9030726 -1.5280232 -14.236861 -10.345556 -7.130235 7.6808696 8.193623 -11.827761 -0.70782113 -1.6257908 13.237283 2.3763785 1.2540569 -4.6937304 17.284554 -2.302616 1.5559989 -13.35668 4.2553144 -3.357139 5.8779473 10.660226	Doxorubicin is a deoxy hexoside, an anthracycline, an anthracycline antibiotic, an aminoglycoside, a member of tetracenequinones, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an Escherichia coli metabolite. It is a conjugate base of a doxorubicin(1+). It derives from a hydride of a tetracene.
419775	-3.6465101 3.7350092 -1.4868705 0.8156305 -1.7074987 -6.97196 -7.503933 -3.8798761 -0.61103845 1.6224761 7.839561 -7.860674 0.5481267 16.034248 7.296602 2.0551841 5.661991 2.144488 -10.963845 9.386926 -2.3969254 -2.0335948 2.0580301 -6.3578324 -2.2419186 2.8135688 -3.2923517 11.850137 -1.1789908 -0.20259383 4.570227 -1.4726522 6.4633017 7.2698803 1.3188359 2.8208756 -0.65972966 2.2551856 -1.1202253 -3.592571 -1.1504195 4.167652 -1.0285007 -7.5907726 6.8580356 -10.069152 6.7327547 -7.8229046 3.633387 4.2759366 4.699852 -5.6341863 4.7536993 2.7532682 1.0934546 4.110406 -3.6583948 -1.5473362 -4.3974934 -2.156457 -5.600719 -1.0874536 -6.3513665 7.2619557 1.6692302 -7.2693872 0.566949 2.489985 0.3669299 1.9328017 1.8523396 3.185234 -0.7119769 -0.03365709 -0.16495202 -3.9329057 -10.474324 11.9668045 9.491757 8.960068 -0.31751275 -4.3514075 -0.9595375 2.0116107 3.0040555 -3.0025473 -3.7936513 -6.67955 13.777459 -4.6278543 -2.7773948 -4.7961063 -0.18663524 0.08378485 2.7717097 3.9628506 0.5957603 1.3782974 -0.6229673 -1.7220961 0.62895215 -11.019399 -7.619012 -2.9723403 5.718954 3.9053879 -1.077405 -10.250966 1.6595457 4.7784834 -3.741659 -3.3774824 -3.779654 -1.5967586 9.485595 -4.4308424 2.6996722 0.95592195 2.3854146 3.8300054 6.1527367 0.5634119 -2.8022792 -0.0028896169 10.828663 -12.1530075 9.752965 4.370306 -6.57784 4.289065 3.1464276 0.7520705 -10.096317 2.3779929 12.362568 6.5390496 0.48806828 0.06609386 2.668526 9.034486 -6.3849106 -2.001153 -2.4552464 2.8160782 7.2452126 -7.28797 -3.1932552 -0.16594803 -5.1293683 5.446143 5.8101096 -2.2206771 -13.5001335 2.6767876 -2.5191684 4.0338984 8.511729 -1.5544173 2.429567 -8.9633255 -7.7663536 0.4251114 -4.8417277 -1.8381388 7.2815523 -4.607251 8.115583 7.8763003 -3.3593493 -3.7462656 0.20251296 2.1743588 4.4387584 -2.3154237 3.427142 -2.5895114 1.9873374 7.110618 -5.245042 2.341111 4.407726 0.067107 -6.3489046 -4.397659 6.3599586 -5.3173943 -5.718104 3.0134165 1.1704236 3.0740342 1.2035527 -2.0859978 3.0539417 -0.70276105 -4.7516866 0.6655255 2.7234995 -4.9412303 1.1180891 0.19073552 7.125429 -4.8279343 5.315027 3.116317 2.1936269 1.365905 -4.173067 -0.14336497 2.1723194 3.6283026 -2.0825331 5.316832 0.9685865 -2.5117333 5.620952 2.6326208 0.36449206 4.2184973 -1.3334846 -1.8415288 7.7656794 -9.370346 -4.713256 -0.8638362 -6.4065137 -5.5050163 5.5824714 -2.9825304 -0.42131782 -4.393126 4.374481 9.970127 1.7736335 -3.925933 -1.1554042 2.671387 -1.7671853 2.309826 -1.2625053 -1.5270157 0.21358302 -6.8056107 -3.787806 -0.09205638 -0.7123021 -1.5265207 4.433994 -0.4349277 -0.95116085 -0.71659124 -0.68870753 6.4158216 6.352891 1.2984524 -3.2639086 -0.69468516 2.8789098 -6.7029467 1.1843166 -3.9930108 -3.6875367 -4.7855444 -5.711457 3.724683 -9.039879 -1.5804968 -3.0306575 0.8961456 0.47339997 5.003709 1.4426444 -5.8350883 0.66286606 9.539953 9.599653 -6.2992563 4.4484916 4.818836 1.3151023 -2.945815 -12.449332 -7.2249994 -9.341296 7.249327 8.0007925 -6.3079677 4.0968466 -0.5044725 8.111781 -0.5348333 -0.55985266 0.05329174 10.151828 -3.8098862 2.2564466 -4.432563 -0.6208877 -4.082778 2.9011874 7.793464	Pavine is a racemate comprising equimolar amounts of (R,R)- and (S,S)-pavine. It has a role as a plant metabolite. It contains a (R,R)-pavine and a (S,S)-pavine. It is a conjugate base of a pavine(1+).
441082	5.6244755 3.8275743 -3.6624553 -1.5937113 -3.2487254 -4.930269 -7.1234336 -1.6077435 1.1370504 8.987189 5.8020053 -4.8458424 -2.2761111 12.867168 4.036156 2.087259 11.644159 -2.2397032 -8.590215 8.50316 -7.0371704 -7.5912905 -10.847322 -0.06810469 -8.663569 2.1942115 -1.159051 14.168751 1.0757072 -8.005439 3.9138098 3.7151997 -2.843591 6.7783604 12.646229 -2.6526108 -1.7590594 6.21098 -6.6212296 -1.9552472 -6.3315196 3.9971247 12.882987 -0.5675765 1.6854663 -3.6381094 4.085448 -5.0495257 -1.0721138 4.7514806 6.278458 -8.171587 6.280897 -3.7423687 1.9135332 7.550496 0.757872 6.618217 -3.808008 0.2546658 5.5351186 -5.582234 -3.0585194 13.771202 -4.8320074 -2.9836214 0.4179573 2.414157 1.6799631 -3.0607986 -6.267607 1.8766036 -5.491858 -0.8535868 4.9825563 -6.56356 -1.2883611 8.945161 5.260263 5.4040275 -4.1693044 -1.1203241 -0.8051593 9.265567 4.008514 -7.8191404 7.03572 -4.939174 12.10967 -6.3975787 3.7316885 -0.46836463 -4.119713 1.8157839 -3.9249387 5.887874 -4.3158407 0.22373821 -1.1116215 -1.7536545 0.9850841 -11.379102 -7.6389236 2.481826 6.227457 5.935842 -5.9338903 -9.770475 -8.561307 8.004625 -9.0372095 2.6823165 4.5783863 -1.4517355 9.487847 -7.08848 0.3735971 2.0511172 4.819693 6.2362204 2.5830362 3.1754122 -2.524546 -0.38034645 9.343221 -12.869366 11.1231785 4.835969 -4.5091853 10.147524 4.8202524 1.674052 -12.628396 4.7691865 9.580501 3.1058853 7.207217 3.069299 6.5448756 6.745203 -6.1504865 1.3854729 1.5600123 2.828304 -0.40007058 -2.8548088 -4.2489386 6.7756295 -6.096007 1.9054031 -2.8412635 -3.003078 -5.609899 2.8506856 3.5053468 -4.6153035 5.254406 3.3844283 6.4165998 -4.450057 -7.3937926 1.0183698 -10.568809 -2.1945758 -11.677709 -3.8823438 9.91401 4.0258665 -4.159132 -1.999315 0.813758 3.7898407 2.680012 3.2274556 -1.6981797 -3.582844 -1.3016635 8.738833 -4.3531823 4.510845 -2.1302736 6.740961 -6.756299 -1.1526278 6.630024 -2.9648433 -1.7253124 1.6167545 0.71349543 2.4517047 8.244842 5.107501 5.399162 -4.5432296 3.3716218 0.7241631 5.08207 -1.0240929 2.6619327 6.727381 7.9694266 -1.2290137 6.239967 5.0816345 6.652491 6.5103498 3.2765317 0.1470893 -0.85745275 6.2164497 0.17238243 -1.2377563 -3.2334461 -4.92727 3.0663433 5.302987 3.2865686 -3.1937299 -4.920987 1.2726344 5.889917 -8.261182 -3.0134819 -1.4029107 2.9011862 -7.958133 -3.7822392 -1.1436551 -0.17906326 5.277928 -0.9096626 -2.135636 5.596209 -1.2696218 2.299345 5.531293 0.6570087 1.5471023 -0.42899358 -7.238976 -5.2096877 -3.2714627 -4.000012 2.5980036 -7.0810513 -1.0271131 -0.20026511 6.2380743 -1.9831105 -6.110536 3.25633 1.6883626 -0.29432285 4.877205 0.24073666 7.864442 6.621871 -5.5567026 2.3059642 1.0396085 -6.791141 3.6282513 -6.1598573 -2.144967 -7.338366 -4.66957 0.9710385 -2.9692059 6.24013 1.927105 -2.8839939 -2.929511 -4.9370303 7.485811 8.297091 -6.2523613 -3.751125 -1.2983601 -3.744843 -8.329699 -11.746598 -3.9101067 -0.5911076 3.6399596 -1.5237871 -8.572449 -9.535624 -2.055438 8.676058 4.46166 1.0376179 -3.4622736 13.65531 -0.00837603 -3.8505955 -12.16555 1.8018897 -2.1448216 2.8427062 4.695756	Conessine is a steroid alkaloid that is con-5-enine substituted by a N,N-dimethylamino group at position 3. It has been isolated from the plant species of the family Apocynaceae. It has a role as an antibacterial agent, an antimalarial, a H3-receptor antagonist and a plant metabolite. It is a steroid alkaloid and a tertiary amino compound. It derives from a conanine.
70697875	0.18223463 3.543039 -6.006156 -3.4786634 -10.163036 -6.8696623 -4.563904 2.05719 3.1339135 8.101728 10.063596 -9.424342 1.48598 14.549835 8.831568 -6.1052647 13.9874525 -1.041717 -20.553158 0.24704525 -1.384625 -18.488438 -5.9236264 -3.2053535 -4.5400558 -1.2273538 1.1676749 19.432383 -1.9418111 -10.415027 -0.8974357 -4.165777 3.0625238 7.2957506 10.454133 5.2444606 0.6270597 5.57827 1.2268995 -4.361966 1.5325395 4.1550922 7.1713114 -15.82671 -2.0546713 -3.9233904 3.664149 -3.399205 0.8357972 7.832873 11.268222 -5.787847 10.463677 9.786164 2.869871 9.454203 -9.347662 -1.981039 -2.838985 -4.757798 8.740024 -6.9699807 -4.889357 12.808628 -6.8564696 -1.0844693 9.181454 7.031419 2.3244884 3.1987758 0.39675274 -0.45828438 -12.213713 -0.9482519 1.3813988 -5.4379735 -6.9373236 12.960086 10.148305 8.262394 -2.90987 -3.6801643 -1.2328908 7.7421584 3.4876559 -5.3146644 0.867965 -8.346372 11.282075 -3.2195313 1.6800785 -2.7542987 2.6896424 -1.1727549 0.1156012 6.8669276 6.084467 3.5449471 -6.0330195 -6.0209355 2.726374 -14.317831 -12.501635 -2.9874055 6.931938 6.200248 -0.5117845 -6.654825 0.18051708 3.3745785 -6.369446 1.9179544 -6.044827 -4.5677314 7.569515 -4.4433126 0.23743367 -2.2679102 7.950933 15.168418 5.892845 0.48411745 -0.41861734 -0.89913696 10.513949 -16.208187 13.4270115 6.2784977 -5.769346 11.427887 5.9272633 1.1883755 -16.135012 6.2077537 19.320581 6.128677 0.33373243 2.7812574 15.218819 15.703023 -7.2286534 -3.081771 -5.2357945 8.296747 10.089446 -17.16118 -8.292968 2.1567612 -11.781554 -2.3585987 -0.6640212 -4.5836906 -23.076254 7.0812078 3.0540571 -1.9368497 9.842984 7.7309127 6.836538 -9.914664 -8.414791 5.1457057 -1.4833852 -8.300634 1.3170247 -2.3111427 15.189147 11.560252 -13.708158 -7.1346955 2.0642817 12.06325 4.769784 0.06661138 -5.3030715 -4.4603624 7.045205 8.040509 -3.121201 2.5531728 0.4415622 -0.18593144 -14.962715 -5.9054103 5.7746873 -1.201944 -16.791101 8.793298 3.4713976 1.725432 6.2101297 7.3490405 3.121257 -2.2252822 2.9185708 -1.4347699 13.946996 -2.990653 2.2698417 3.2443795 0.56492263 -5.969524 3.6876776 11.149171 -1.7602584 0.96923584 7.125297 -8.135718 7.105233 2.6477838 -3.7042358 9.388749 -0.24041745 -10.288162 8.126573 -0.36526328 0.6257533 2.8877256 3.4123077 0.95775187 4.507661 -7.151312 -7.840358 3.292861 -9.743747 -2.2790163 3.0730217 -0.39750272 5.153317 1.3090322 6.8825 10.620754 4.2456417 -7.073737 1.0141405 0.09397771 0.6612825 -3.455306 -5.8369627 -14.560376 -2.478072 -1.6301873 -9.634767 0.5293585 -4.216527 -4.321544 2.6191165 1.675583 -8.129608 -4.1357684 3.9522858 5.8152795 0.48813382 2.4957845 -0.3638795 1.7249712 6.9450154 -6.136725 1.6358914 -5.1785107 -5.8373055 -9.288948 -8.276961 2.7622073 -8.091196 1.0727222 4.6134267 2.332255 4.6072764 -0.32318458 3.3013513 -4.84657 -0.1200006 15.955911 9.410087 -0.9036247 3.0547533 11.34295 1.1982095 -4.1452093 -20.20757 -0.23200321 -7.20209 7.888839 7.7449036 -7.5722384 -7.4686646 3.3272445 14.565793 7.216713 8.038227 0.19017956 16.279678 1.1209913 -2.9647417 -13.357828 7.9431286 -1.2170663 4.4754534 8.860502	Morellic acid is a dioxo monocarboxylic acid derived from morellin by oxidation of the aldehyde group to the corresponding carboxy group. Isolated from Garcinia morella and Garcinia hanburyi, it exhibits antineoplastic, antibacterial and anti-HIV activity. It has a role as a metabolite, an antibacterial agent, an antineoplastic agent and an anti-HIV-1 agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a polycyclic cage and a dioxo monocarboxylic acid. It derives from a morellin.
24798687	0.6314749 1.6440313 4.063581 -4.074357 -0.5864562 -7.6629224 -0.024165109 1.5589777 -2.7329042 2.7447135 5.946979 -4.173378 0.7911894 -2.731411 -1.7666278 -3.4289622 -5.4749875 0.7101177 -2.88451 1.9807814 -7.412906 -4.239071 -6.7250094 -6.47097 -0.10625225 4.8250012 2.8482873 2.4900515 -1.7628342 -3.7803202 -2.7145796 -6.402664 -0.7502916 4.395959 3.3298426 1.8098303 -2.480445 3.4342763 2.7198133 6.3118205 -1.8170112 -6.852538 0.9670895 3.2430816 -4.03016 1.6791651 1.8014659 0.47024226 -4.2620554 3.5776274 7.5831304 0.11466089 3.2955883 3.7420793 3.4222093 -1.1499398 3.5227253 -0.6139161 -1.9771409 0.35317683 -1.039089 -3.0669696 0.81585646 3.6677935 -3.8200393 2.5059533 1.3184565 -0.4155801 -0.23538357 -0.3193903 2.0607433 3.1582432 -2.515508 -2.2338967 -4.544363 0.30554116 -3.9413028 -1.6733981 -2.6063848 3.6039069 -4.2565217 -1.9721503 -0.60004395 1.9136324 2.2169175 -3.1056151 0.16400778 4.8606353 -2.192863 3.9065413 -0.725949 2.9666343 -1.447542 1.8669704 -5.1365347 0.31611013 0.37028283 -1.1679893 -2.880362 0.24094023 1.6979201 2.6164186 -2.3938456 -1.5418694 -1.736512 -1.6169312 0.20616958 -1.0645901 -1.0057719 2.7412145 -1.7996985 -4.000792 -2.9423926 1.6807275 1.3687842 -0.5487025 1.0085117 -1.1865748 4.566762 2.1162982 3.949191 -0.8578764 -3.7772245 -2.2497985 0.8566892 -4.2416086 6.8366213 4.982256 -0.17322801 -0.85449076 5.4978986 -0.0973223 -2.7995834 2.9578955 1.8687956 0.2985184 0.57605314 -0.57565033 6.245411 0.036836267 -0.56656927 -0.1217001 3.882578 7.2937365 7.2131143 -2.7716968 1.5326729 4.501803 -1.2049327 1.5187517 -0.20215863 2.8417926 -4.522854 -1.6859239 1.6234012 -0.19210884 2.2804956 2.0879767 1.7287395 -0.5446586 -5.4458156 3.0178099 -0.29383957 -5.134081 1.1075875 -7.3608723 4.6599455 2.6386962 -4.24076 3.1875005 -1.6470261 2.2835374 -0.30523032 -2.1967912 1.5348713 -2.1696618 7.208826 1.709382 -1.4309944 -7.3822484 5.4790096 1.7179158 -2.7107258 0.59403956 1.566015 0.5843054 -4.564141 -0.5634988 3.749309 3.9697857 5.1802163 7.505171 -0.55156493 -3.2162573 -7.1594267 1.650226 -1.3285624 1.5317142 3.3821545 -1.2666054 -5.405404 -1.1408457 1.4013608 3.4309633 -1.0796076 -0.65086454 2.4176686 -0.24590245 2.456709 1.7338574 -1.9897527 -0.453587 -0.85795295 0.09677574 2.4286618 1.8543147 -4.9667406 -1.474391 1.4747326 1.5535477 0.8105707 4.135948 -1.5378025 1.914992 -7.671723 -1.0644208 -1.4928706 -1.5697217 -4.453382 4.586559 -0.9033952 4.877245 -3.267589 -2.6111166 4.2560544 -0.43655655 4.3329844 -1.0323396 0.48140633 1.4503386 4.7212033 0.5045606 -0.84081537 -3.438157 1.0611074 -2.9876196 -0.32162288 0.7867719 -5.6488857 3.038705 4.721825 2.5710745 0.17809026 3.0848196 -1.6664443 0.018451624 4.536288 -7.2902856 2.575308 -0.5365769 2.5450585 -2.8189645 0.6682241 -1.542156 2.581204 1.98742 5.8857136 1.7129772 9.178191 -0.4202004 -1.8450694 0.8256777 4.6117783 5.9058332 6.5664654 -0.6659596 2.9040203 0.22492193 -3.1002607 -3.6526468 -1.7636135 -1.4812342 -4.5661726 -0.22057346 5.5354137 1.2785063 -0.60080993 1.118669 4.411068 0.11453169 10.7000885 2.749149 2.2749846 -4.01155 0.1568043 -3.2775133 -1.304837 0.08394122 5.841861 -0.30499274	Cystine zwitterion is an amino acid zwitterion that is the tautomer of cystine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a cystine.
5702692	5.387421 9.705378 -1.0402759 -4.2626057 2.5589168 -7.124816 -12.989148 4.66216 -10.104809 5.9706697 13.536894 -9.11511 2.6615262 13.054652 7.3914104 -7.536716 6.3999586 4.1546683 -12.696587 5.326961 -3.7857635 -3.0607681 -2.7152693 -6.1175547 -1.5909431 0.329082 0.12588394 10.641889 -2.858566 -9.993298 -1.1829365 -3.4020348 0.58805263 2.822254 6.3052115 5.39479 4.6913285 2.9096777 0.9130833 -1.6348895 -2.0842805 -0.8639948 4.4363203 -3.8045008 -1.5079868 2.2318778 7.205176 -4.646085 0.0070955455 -2.7889836 7.979925 1.2937063 4.299671 3.667846 -5.804438 -1.8048712 -7.2011905 -5.1656594 -2.667289 -2.2037883 1.8837253 -2.3161087 -3.3440306 3.8812182 1.6970105 3.1887574 -1.5839787 -1.7312441 -1.7891104 -1.6549603 4.2309985 -4.7517242 -2.3663635 -0.7706175 -1.822874 -2.296631 -6.208639 11.863888 7.889938 8.991022 4.7918463 -0.90858316 2.2231727 6.882384 -3.0196831 -0.5543495 -1.6547906 -5.57534 11.986404 -3.7934077 1.2207825 -4.9180217 2.9899337 -2.3135746 -0.4656695 3.4515407 -2.339123 1.1468086 -6.5757694 2.6129026 -1.8588619 -6.15305 -5.753325 0.9774296 -1.0003726 7.007847 2.3476784 -2.6800592 4.1953382 2.5657074 -3.5742297 -0.9994907 -8.786999 -7.545061 6.036021 -1.8680489 -1.6877744 4.2870646 2.95712 12.17243 8.119299 -3.1076252 -0.34959146 2.0923572 11.114226 -15.273648 8.588797 7.4147854 0.34338173 5.9572697 6.360514 -2.859606 -9.266379 4.245379 10.025843 3.2121708 -0.7457085 -6.223225 3.074102 8.439305 -2.2435894 2.9256399 4.9678802 3.7720692 12.702152 -8.146196 -4.672712 5.74028 -6.504615 -2.3965917 7.2687216 -7.4530873 -13.654587 3.2361112 -1.6910858 -4.390076 -1.6674151 1.9746536 6.181986 -6.9697456 -1.7868775 3.443466 -3.8416288 -4.947253 10.451929 0.33254817 11.462069 8.897459 -2.4541936 -1.62186 1.281137 5.662027 5.272969 1.9865476 1.4695718 1.4145731 7.9813385 -0.5975502 -7.1137695 2.016265 7.497107 1.040454 -9.78402 -7.0523853 3.180365 1.4115661 -11.54554 3.8864698 -3.5707846 -0.20991655 9.989986 1.68244 -0.64314103 -1.5262586 -0.9696393 -1.0073352 5.8632965 -1.7567492 2.266718 2.4097583 6.503256 -8.9542465 -0.6670812 1.3700271 1.5116116 -0.42641988 1.3205943 -9.102864 7.6075583 -0.8506744 -2.6682673 8.674207 6.7375126 -0.37306628 6.341307 -0.6207003 1.5597546 -0.42001253 -2.8509 -4.2136445 3.978153 -5.321374 -8.596351 -5.9280553 -8.399032 1.2763242 3.152793 -6.3641925 5.7189794 -1.3578032 6.652641 9.444369 8.0704 -1.989777 -1.4375173 -4.123941 -3.6055398 -0.33850378 -3.8657043 -7.406684 -2.051735 -10.165674 -7.068695 -0.36114985 -1.5456339 3.3227022 5.3395805 1.1571054 -7.0463448 5.032602 3.499126 11.264041 8.1843815 -2.2978764 -2.3830085 -3.5789242 6.321798 -0.32314017 -6.1722527 -14.1934595 3.134465 -5.3775597 -8.171693 1.5904672 -5.944141 1.1052803 1.4351013 1.3558143 3.9478297 6.144133 2.024873 -6.542762 2.464205 10.8699045 6.8636904 0.49889773 3.0924935 10.552108 1.6555333 -3.1394868 -10.77092 -1.6776863 -6.1267996 9.47107 5.407253 1.2747378 4.6081996 -1.8168299 6.8095226 5.131865 2.9145226 5.5517726 6.351061 -2.8154776 6.395542 -3.097738 0.5276395 3.9319293 3.3612251 3.8259916	C5-oxacyanine is a cyanine dye, an organic iodide salt and a member of 1,3-benzoxazoles. It has a role as a fluorochrome. It contains a C5-oxacyanine cation.
514186	-2.1839025 3.1323764 -1.8136245 -2.3571944 1.3565975 -8.222487 -2.5369143 2.8407552 -1.9408032 1.1601245 4.698909 -6.389585 -0.20939583 4.103248 2.3978224 -2.853508 -0.9459559 -0.55537176 -9.221096 5.0412774 -6.346098 -3.603924 -1.5263028 -5.62615 -0.24351345 -0.45487878 -0.56188476 3.7850685 -4.7347255 -2.5979602 -1.3653904 -0.85676634 2.131267 3.6205804 0.30702502 3.9671555 -0.5246712 3.5196974 0.11302629 1.459841 -2.123223 1.6132847 1.3983194 -0.83333325 -4.0975575 -1.627475 4.0168467 -1.6191372 -2.448482 5.0243464 3.8403428 2.6212683 2.311346 3.3409567 -0.17670512 1.2032795 -3.1600597 -1.145663 -2.3285348 -1.7560545 -0.983248 -1.603048 0.4413939 2.3742337 -4.190983 3.072605 1.0931666 0.15392387 0.41452658 2.3443038 1.7439271 1.4873848 -1.175027 0.7847593 -2.6864617 -2.1180534 -4.4456186 5.1144695 3.399819 6.2490435 -0.0025459528 -3.4247293 0.34882766 1.0852711 0.44270968 -1.9924853 -1.2678212 1.7544835 4.9855056 -0.8560083 -0.78464836 -3.248987 -2.323984 2.169781 0.6535206 0.4452519 3.3699186 -1.9287832 -4.6729717 1.3419831 -1.4729756 0.17575747 -4.944427 -1.4170727 1.8655338 0.09494756 -0.90534437 -2.9470246 0.8523999 1.2130382 -4.970997 -2.8050025 -2.4482331 -1.8732778 2.6981356 -1.4225291 3.8458235 2.5177975 0.7248854 5.6549544 1.6378075 0.09600699 -5.7141113 -3.1985145 4.9125185 -3.6983933 5.42094 4.1494665 -0.5026989 -0.11206725 4.9731436 0.46435362 -3.4074504 3.1070411 4.381316 1.364737 0.21059193 -2.7936802 4.1759124 1.3713641 -2.6399453 0.42164204 0.4058262 2.157885 10.030523 -5.1616926 -2.7508185 3.0946438 -3.1355972 1.4619573 6.415059 -4.113917 -3.9629269 -0.5078135 -0.9508479 2.2827382 4.6786165 1.2338963 2.5027947 -2.553789 -2.3704162 0.15668607 -3.1047442 -1.213912 3.008725 -3.6414802 8.902222 2.0260215 -2.8963754 -2.0243711 1.6871567 1.9037771 4.4140706 -0.9808046 0.26540804 -1.3015717 8.074163 2.51112 -4.933223 -3.4297116 3.8405447 1.4374444 -5.6227636 -0.20965056 4.4413886 3.0166085 -3.0736976 0.36577037 1.2340618 0.91951126 6.3864083 2.098397 2.63791 -1.4857773 -2.7777426 -1.2923365 2.7172205 1.4892288 -0.3377288 -2.3242607 -3.513987 -6.9446588 2.62261 2.4505594 1.509464 1.4743763 0.36405987 0.040970214 4.4951434 3.9833324 -1.6885542 2.7340727 -0.20434257 1.2413697 3.4956033 1.8803053 -3.3026478 0.32171613 0.7097182 -2.2364852 -1.5404015 -3.2337327 -6.0146046 1.1678041 -5.712881 -1.1029439 1.3291128 1.3869452 -0.47208887 1.1157004 0.8378638 8.112687 -0.31804973 -1.6896446 -1.2270715 0.2542656 1.7397195 0.27008563 -2.2903259 -0.96351033 0.5463054 -2.2197316 -0.52939147 0.32606775 -0.67202085 -2.4440541 2.809227 -2.4047725 -3.7996807 0.71667504 1.1451994 4.618286 1.1399788 0.7396716 -4.631504 0.17608248 3.274149 -4.893321 0.8199036 -2.1004374 -0.5064848 -3.4630315 -0.7153412 1.5853696 -2.449432 -2.2270255 1.2418199 1.7850924 1.2945138 2.1563265 -0.036986567 -1.4698883 0.41147056 6.5670404 8.741536 -1.8852419 1.1825553 0.99478245 1.2075007 -1.7397499 -6.112009 -5.292279 -2.9671872 5.5643454 6.418274 -4.136398 4.150052 -0.18361032 5.9778214 0.38222414 5.9982214 -2.216417 6.2148004 -2.7627385 -0.2945047 -3.606316 0.25260252 -0.09243657 3.431448 3.1863613	O(4')-sulfo-L-tyrosine is an O-sulfoamino acid that is L-tyrosine in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human metabolite. It is an aryl sulfate, a L-tyrosine derivative and an O-sulfoamino acid. It is a conjugate acid of an O(4')-sulfo-L-tyrosinate(1-).
71296220	4.4539423 10.755667 3.6832504 -7.0180063 1.8891926 -8.826905 -2.986693 7.2020626 -2.5140128 4.199356 8.512868 -7.7066717 -0.52951527 -2.7630076 -1.4559824 -4.0722976 -0.85463065 4.5727983 -13.0931425 2.152028 -8.519196 -6.202463 -1.9027841 -11.953311 -5.795937 5.67947 0.69464135 8.362561 -6.7342944 -7.513192 0.8739255 -5.7879553 -3.8377104 6.929824 9.032693 6.653255 -3.5739825 14.677069 -3.069422 5.1419683 -4.732005 -5.4871716 -2.3249192 -5.548172 -10.2903 0.71848977 -0.735805 4.3618665 -1.2531068 7.1371317 10.208823 3.8632374 6.675503 5.2654853 7.36383 -7.1321044 2.6957364 -0.23857929 -2.9245472 -5.184987 -0.41749045 -12.428167 4.8181024 13.388199 4.6665006 0.15425706 3.1254506 -3.4102507 5.5095453 0.20050152 -0.21293172 1.5543263 -7.01815 6.0945096 -3.3940153 1.2863331 -4.8850727 7.1811094 2.2705169 3.8738544 -7.205381 -3.1472132 0.46425366 5.2273197 2.0769122 -1.5972472 7.643019 7.33917 15.064865 -5.6014338 1.2074382 4.48556 4.4874873 -1.5438306 -0.8221176 1.6495779 4.80599 -1.2315573 6.3854733 6.2449355 8.009302 5.1596303 -6.552169 -2.7413561 -8.737619 1.8176439 0.50421953 1.3225152 2.7769153 9.835443 -5.4310126 1.0829843 -9.217206 -1.3993468 4.8836055 0.7113761 -4.643465 3.0314846 7.0074983 7.421982 12.394887 3.6523032 -11.599091 -1.1800065 4.9949408 -15.003376 10.201243 13.274922 0.7205399 8.549047 11.068027 -4.2438583 -6.723468 6.795912 10.821152 -1.8944181 4.189239 3.490764 16.612448 1.3142482 -7.086401 -0.9987632 -1.5820093 5.941468 15.492714 -17.056967 -2.6676788 14.361801 -9.609665 2.929056 5.598211 1.8498633 -10.22789 1.9288514 -4.2818327 4.9113045 9.179025 14.425699 16.839546 -2.3596516 -11.863906 1.6965742 -7.966853 -7.7613096 9.07582 -1.111386 11.424741 7.3612947 -8.432975 8.134327 6.5563087 11.345763 0.73448604 -1.5925789 -4.207543 -1.3370016 17.443684 7.9395914 -8.719436 -13.320089 -0.098152176 1.4282582 -7.263967 1.6632622 7.0318575 4.1355953 0.03628037 1.7232853 5.8563724 7.703657 2.984132 14.944975 -2.0741868 -0.11824085 -1.0925336 1.1861533 3.0213094 6.0996537 1.6025472 1.0894864 -8.59362 -2.124859 4.940504 6.99593 4.014211 -5.1627994 -0.15766981 0.13103624 1.2066138 4.301854 -2.5531967 -2.168394 3.158762 -7.290127 -2.9563868 1.0299304 -6.399403 -0.5225345 13.117694 -3.8968787 -4.0160365 5.0127172 -4.4152584 6.766746 -19.17481 -0.6351812 -5.735562 2.657166 -5.898536 6.3592668 1.4554383 4.996832 -5.000579 -6.4944415 2.5126064 -0.9172357 13.644313 -0.34695995 -6.7613688 -1.3204793 1.2009658 -1.9861387 4.4172506 -5.5625415 9.003122 2.8063745 0.19304927 -2.149555 -1.9481716 7.527213 6.6053605 0.9513705 0.012343094 0.7552925 1.3331957 -3.0689554 5.779873 -10.424147 -6.119743 -2.1038814 3.05444 -6.298602 1.6233375 -5.5885544 8.0550585 -1.4662266 0.72003543 -5.5648 8.45213 -6.000182 -2.948485 -1.1903597 1.5593847 -0.85728276 7.3115325 14.725045 -3.9284196 -9.692659 7.4691896 -1.1207963 -2.084657 -2.632751 -4.6550026 -1.8249909 11.860466 0.876163 1.9688241 -2.167601 7.202678 3.3953624 9.902003 1.3874811 9.889265 -3.9380598 4.96499 -9.764426 0.40407792 0.44587547 5.56162 7.513057	1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is a conjugate base of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
4125251	-2.8862197 8.582015 -3.3617797 -7.741122 5.699303 -14.023907 -9.5067215 10.741293 -10.097135 9.462519 8.941461 -13.797162 1.5539911 4.47614 6.1594543 -9.811008 6.1754556 -1.0075642 -19.623016 8.201949 -11.003103 -9.59472 -5.023081 -18.336014 2.5797822 9.274122 1.2649727 12.212814 -5.261961 -16.693352 -4.8535523 -4.198665 3.769586 12.0037155 1.814906 11.152436 -1.9804592 19.187614 2.904159 7.2698264 -8.773462 -0.32808387 -0.6750654 -7.8766937 -7.583687 3.8336866 10.527372 -6.4896502 -4.683984 7.3916984 11.512871 -0.7360313 8.084276 10.311858 1.9311466 -3.0339649 0.15927473 -7.5208783 -6.326029 -5.3069406 0.09703946 -2.0016344 3.1067085 4.8060913 -4.654774 4.3484073 2.2764068 1.5775052 -3.8826082 4.266033 4.3201733 1.5857666 -10.013848 3.5208263 -7.088581 -2.7623894 -5.5490136 7.78617 14.431674 12.418632 -1.2000055 -11.632331 -4.5529485 3.764569 2.9027166 -2.2926166 0.6492118 6.9133453 12.131111 -3.2964118 -4.03266 -4.075355 -1.0018183 3.571739 -0.31750253 2.1675098 1.6851096 -5.180679 -6.031672 3.782712 -1.804102 -6.194098 -10.533522 -3.0315 -1.870141 1.3682914 2.2476363 -6.9133086 3.9563324 9.389144 -13.424095 -1.6483516 -14.800935 -5.86041 13.099982 -4.356804 6.243623 7.0389867 -1.2351916 17.7424 10.451557 -4.5076036 -11.665245 -2.7074432 12.440229 -16.691963 14.402571 13.686812 -2.1426182 9.830955 16.919788 -3.1943922 -14.739665 7.9533033 16.56101 5.27393 -5.357079 -7.9446683 16.39334 7.3899674 -7.623193 -1.3823 2.0033617 8.249392 16.929153 -15.6150875 -3.9520266 8.850409 -12.279799 3.9948545 17.073975 -9.265502 -19.303106 3.0450063 -8.309431 0.4857077 13.889817 3.6838236 10.273763 -12.051275 -9.684249 -2.3612792 -11.06326 -9.044978 13.748472 -9.1012335 20.101696 13.123028 -7.937011 1.0326118 1.1432614 -1.6114161 13.562907 1.469421 6.7226343 -5.375758 17.50221 5.4015656 -16.740507 -5.6929374 14.686403 -4.6072807 -13.471482 -2.9444633 10.340107 3.7356522 -14.299488 8.341091 -0.4988913 3.1026595 20.402077 2.7145314 -2.133539 1.0667032 -10.300325 -1.5055922 7.4097323 4.0714216 0.39788496 -4.623545 -4.0665436 -17.314686 3.2445114 6.8134284 0.7152222 -1.9560632 5.339863 0.14755446 9.377214 6.627585 -5.2856507 17.186369 7.9174595 0.092342794 13.819837 1.9220923 -9.864794 5.323391 2.534448 -4.0754113 1.64117 -9.378494 -14.694371 1.2732977 -16.998198 -0.84272623 9.817684 -0.8798555 2.508794 -6.242688 4.3695574 14.488041 -5.6916075 -7.8377686 -1.5930349 6.2492957 2.5969067 -0.90281445 1.4053159 0.81280184 6.5115604 -5.607077 -6.4138846 1.4593703 -1.0880466 -8.5074215 9.865392 -0.3701105 -9.016947 5.7382674 12.911842 6.3601074 8.832601 2.983123 -8.437489 -2.2978866 11.603308 -8.282866 1.0364865 -16.661928 5.2262383 -11.302568 -5.5883927 6.855245 -4.5743446 3.377984 2.3028457 1.8891184 6.6795664 3.9827669 -0.63752675 2.723789 12.309783 15.533429 20.406755 -4.8945646 -0.47577804 4.293386 0.11248666 -3.6496408 -13.1427555 -11.655094 -2.1684856 4.761629 8.047351 -4.1786323 11.790552 -0.8822702 7.398385 -4.1474633 11.7794695 0.118685216 12.037028 -4.2824335 5.470633 -13.173333 5.8220935 5.711792 10.139016 7.152061	EDTA methidiumpropylamide is a combined intercalating and chelating reagent. The iron chelate, prepared by adding Fe(NH4)2(SO4)2, effects random oxidative cleavage of DNA in the presence of O2 and a reducing agent. This activity is useful as a footprinting probe. It has a role as a chelator.
51402819	-3.964078 4.320452 -0.72613907 -3.0447469 0.756936 -15.931219 -3.647896 2.4613926 5.504666 1.600182 7.2371955 -10.73138 -4.605044 16.444319 10.35902 0.3693565 8.918303 -3.5968099 -22.200985 9.329648 -6.5058146 -13.406354 -3.1501112 -7.3022985 -0.6552911 0.18121888 -0.744328 9.69986 -1.8000467 -3.9150364 0.3612909 -0.7885784 5.88389 6.6627617 8.142474 3.7594485 -1.4086304 5.524205 2.1279244 -2.755243 -5.331646 2.4188595 -2.4169376 -7.5900393 2.5995905 -1.817678 8.140827 -2.0073316 3.4098349 16.670061 8.124094 -0.8262809 5.8780746 3.8632743 3.8649533 3.6896384 -8.997342 -0.5122274 -3.9128022 -1.4572992 -2.2899473 -5.4378853 -1.7141898 2.6981568 -3.0196154 -1.3158386 2.5061557 4.5553117 -2.7390323 2.1821053 4.525174 -0.80580705 -4.7408714 3.0042412 -2.7072542 -8.286321 -13.20259 16.051325 8.591583 8.748743 -2.669887 -7.4341054 -1.6464111 0.87360597 3.322528 -1.7496488 2.3229263 -2.4416618 12.797785 -6.2885485 -2.2559974 -8.042864 -1.2383988 0.3782751 1.8849854 -0.49163413 4.698565 1.8558948 -4.681835 -0.71155626 3.7460485 -9.510414 -12.554735 -1.7877241 10.526399 3.7378085 -1.0080408 -3.540034 3.1389847 -1.426059 -8.482589 1.214238 -0.6559244 -0.718685 13.4553995 -8.891063 -0.42614418 -0.74524415 7.1946445 10.831191 8.326034 1.9965456 -9.855202 -4.932348 10.198597 -13.759904 10.618335 8.15467 -11.820915 4.6454997 1.865427 2.826677 -12.7788315 5.2040234 19.650599 8.4497 -0.18886623 -6.310607 9.192786 13.753572 -6.6517367 -2.8996058 -1.3084121 7.205654 18.405483 -8.368341 -4.3119926 5.7631073 -11.070605 0.66093963 12.530906 -2.0642462 -18.436811 4.565324 -5.8654885 5.265843 13.132487 4.0147114 5.6801443 -10.971215 -8.616286 1.8569038 -3.8915064 -4.3159647 12.362958 -3.6053119 21.81422 7.5201163 -4.91605 -5.192658 3.358354 7.50132 9.302808 -3.3681715 0.35623392 -0.0880477 7.818015 4.2787166 -5.0422864 4.1308885 -0.3942327 -2.3665454 -14.024871 -3.9983366 3.8117185 -4.6303234 -4.9591804 1.2266482 0.016032884 1.224303 8.356447 1.1401608 2.0550272 3.732026 -7.2927165 1.3454214 4.6664424 -1.9907141 -2.0673027 -2.548071 2.2257335 -9.354668 4.727511 7.806713 -0.19304317 -1.0610957 -3.2721136 -1.9559536 4.436336 4.2288327 -1.693249 5.3485417 -3.2307286 -1.5934435 2.142963 4.0650997 -1.2668622 5.4170513 -0.78273165 -6.939049 0.6622702 -9.350565 -5.201103 0.7281006 -7.2081156 -5.9422984 4.950615 -2.435956 4.5694246 -5.216939 4.660995 9.973629 4.419293 -1.3906387 -6.763824 -1.1016399 1.5522597 1.152638 -5.3532624 -5.6877832 -0.7765922 -7.5724125 -6.775707 -0.31103465 6.4261093 -0.666707 4.3936677 -3.2939456 -3.19936 0.14404878 2.510306 7.931691 0.67971814 3.9019518 -1.3163533 2.6417913 3.1415172 -12.191802 -0.14068902 -4.6696568 -3.7432818 -6.936804 -4.963266 5.0854263 -7.976349 -0.8953988 2.3954217 1.6013004 4.3421063 5.62861 5.475821 -3.610128 -0.87591976 12.520928 14.753242 3.7213771 4.518854 2.9125664 4.9852314 0.589522 -9.410627 -8.7601795 -4.2632036 6.757234 9.045275 -8.99228 0.8119414 -1.9355698 12.890831 4.401012 1.0042294 -1.6474792 13.516003 -2.6787508 3.3326342 -9.713759 2.5748754 -4.893271 5.0623198 4.6057906	Quercetin 3-O-beta-D-fucopyranoside is a quercetin O-glycoside that is quercetin attached to a beta-D-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-D-fucoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside. It derives from a beta-D-fucose.
44263323	4.987387 5.3272023 -4.390243 -3.946794 -5.444661 -4.4835873 -4.9764366 -0.9635775 -0.92798966 7.3777437 7.006979 -10.223768 -1.3008543 13.399158 0.8571132 0.14698821 8.432742 -2.523481 -8.661546 5.166401 -9.711417 -8.301007 -8.529513 -2.6769588 -8.61358 2.7012556 -0.12013499 18.328276 -1.0259135 -6.2728777 2.4488487 0.82470536 -3.5842257 7.1551037 12.982322 1.8402517 -2.5831094 3.7340443 -7.34498 1.7131654 -4.7109327 -0.91516733 10.393065 -3.5729003 -4.875082 -5.1345983 4.131707 -1.5370309 -0.7938427 6.0790997 6.171564 -2.6773112 4.7052546 0.47944784 1.3963726 5.5090036 2.328492 4.6158543 -1.1883391 -1.2179134 2.8029237 -9.259444 -2.0225294 11.457066 -1.9873759 -0.3278376 4.5838046 5.5568624 2.8044581 -4.3089423 -5.230359 3.2564483 -6.9744115 -2.8363495 4.3294168 -5.3279605 -2.315375 12.64728 5.5849457 6.082885 -4.241251 -0.64710855 -1.2275897 9.05508 4.4240613 -7.1507134 4.699655 -5.2568645 17.582853 -7.419703 2.592166 -1.5568202 -3.5258532 0.11821964 -3.5855987 7.639169 -2.7644527 3.6172683 -3.5019093 -0.22928967 1.4010837 -10.195579 -7.9105115 0.40053257 4.411444 4.497582 -7.9872956 -6.4701695 -5.7925134 9.065382 -9.528073 0.94752514 0.07933523 -1.0660158 5.3834414 -5.305026 -1.0787159 -0.47300538 6.339746 9.879474 4.223359 4.996638 -4.142073 -1.2782276 6.9045033 -12.99431 11.745569 6.513367 -3.84487 8.024587 8.490626 -0.085142955 -11.599991 1.7519245 8.320586 2.1799498 5.1776986 5.852506 11.092057 7.25215 -8.295978 0.5338645 -1.0992785 7.036246 -0.3251034 -6.777154 -6.541784 5.3794603 -5.374178 -1.2244172 -5.5161514 -4.3135448 -10.050772 4.930979 3.4693184 -5.9898176 4.9061227 4.321219 6.906539 -4.7836037 -5.020344 3.4641857 -7.267745 -6.786474 -10.230717 -2.5060682 6.8965807 2.6069956 -3.5018635 -2.191568 -2.075815 6.6949205 -0.423412 3.041981 -5.0335193 -6.087472 -0.90082425 9.258035 -5.519123 -1.5941738 -0.5046188 5.854534 -6.2851543 0.022228982 6.420639 0.83740354 -2.5843196 4.006462 2.976853 6.1459 6.7370353 8.706012 5.9902887 -7.70253 1.8543376 -0.08823568 7.3845067 1.4282409 2.5498898 4.0416503 3.1931798 0.52017456 7.0382023 8.695522 3.714665 5.2427187 4.4331684 -1.4309782 1.3153003 4.697649 0.44180608 -3.0569098 -4.5798445 -6.1682687 1.7175924 2.164349 1.3596047 -3.2841198 -1.0091668 1.7619029 4.352122 -5.934651 -5.045355 0.7764243 -3.0595915 -6.6111445 -2.7535665 0.73834634 -2.8985264 5.22375 0.4307328 -0.93045783 3.712234 -3.4586184 4.451061 1.9604897 4.75755 -0.10217619 0.5223988 -8.311221 -8.230438 -1.4346141 -4.161469 2.1287076 -4.7551928 0.39524812 0.3850265 5.1045966 -3.2504182 -5.015524 4.736005 1.5173489 -1.3358698 3.3848264 -1.7361922 6.15788 7.0004263 -3.0971165 0.8848294 2.3263872 -6.5232496 1.5723776 -6.0171127 1.8349094 -5.095046 -2.1565857 2.248121 -2.3202047 6.2657547 -0.096168764 -1.1113902 -4.813331 -4.012101 8.4731655 8.028461 -2.067202 -0.12909663 -0.09869893 -2.1073756 -9.253502 -13.767006 -2.7722428 -1.4608804 3.0941782 3.236082 -6.8884277 -11.278861 -1.6305766 10.914543 4.4402595 3.5667794 0.26831204 12.149847 -1.128737 -4.946755 -14.096474 1.0955617 -2.966319 -0.88399136 6.830622	4alpha-methyl-5alpha-cholest-8-en-3-one is a 3-oxo steroid that is 5alpha-cholest-8-en-3-one carrying an additional methyl substituent at position 4alpha. It has a role as a human metabolite. It is a cholestanoid and a 3-oxo steroid.
72551525	13.627794 28.89176 9.003739 -16.073502 4.8438287 -29.75966 -13.140796 17.109432 -9.5276 23.1405 35.807026 -21.393684 5.649014 8.721957 8.445195 -15.192039 10.805467 9.671327 -44.88331 13.861105 -21.179968 -17.897543 -15.955678 -29.670042 -23.998957 16.490889 6.7678733 32.898315 -15.108475 -21.70544 -0.30477458 -9.968028 -3.5259864 20.01878 38.12741 18.319777 2.644156 32.35823 -0.85702634 12.78129 -9.495558 -16.44018 -7.3084416 -9.80724 -27.6971 5.196891 6.8158693 1.8911092 -8.416566 12.5857115 34.32502 7.353522 23.634426 17.996712 21.823992 -15.4335785 -0.17978913 -0.35587 -7.638274 -17.493181 5.520025 -24.581043 6.048522 30.150265 3.9936085 0.9549335 9.1720085 1.2560556 11.874517 -14.06885 6.132036 1.9864347 -23.704926 10.484485 -3.4791884 7.9342175 -21.662325 19.287445 12.417485 8.82235 -14.5379505 -8.5541 2.907962 23.033487 5.780689 -2.7691786 9.896092 6.9472966 30.803133 -21.38045 -0.004924938 4.9207144 19.05445 -2.4805384 -11.269417 -2.5505514 13.210621 -0.43982047 8.807793 11.991037 16.283932 11.424928 -17.475378 -1.6677134 -14.884721 6.473443 1.6135316 -0.45989418 15.65068 31.851467 -24.699728 -0.56796426 -27.52363 -10.106289 14.478218 3.2414777 -15.032974 11.134734 24.00668 26.284462 40.35495 -2.1797187 -19.120287 1.0630755 25.73704 -51.079147 40.213524 34.80782 -8.653013 35.331017 26.750414 -13.919259 -22.28068 21.232803 34.717625 -5.102836 15.168333 -0.5813487 40.48159 19.99682 -4.9115686 -5.417235 9.287422 21.86549 38.115585 -43.459362 -10.418552 41.016487 -32.867836 -0.34760806 13.396137 -1.6174957 -34.33877 4.615775 -10.220294 7.597182 15.642631 32.080086 42.00605 -14.367469 -26.655605 11.5080185 -21.867325 -17.920586 24.38922 -8.183043 27.233349 27.579586 -21.921772 7.576523 7.09257 22.286943 8.581596 -2.0204532 1.0962989 -3.737306 39.138165 12.054296 -10.330169 -13.755305 1.5903023 4.1728926 -12.304209 -4.120269 21.707445 3.8341963 -8.171965 -5.7105503 10.108303 10.397977 15.544869 27.67477 2.4443932 -4.9142814 -3.0846996 13.204731 10.736386 2.3147159 6.8062844 3.2408347 -9.656734 -7.78411 14.144094 15.744934 8.179421 -5.9348392 4.03666 -10.622256 16.484982 7.562555 -4.9442744 6.527616 12.375361 -11.201949 4.159907 4.4182353 -2.4665382 -2.7697604 21.164803 -7.01333 -8.2990055 6.392097 -17.925478 11.331629 -40.19311 -2.1389086 -15.768055 -4.8433313 -6.148709 7.47946 4.7596235 15.517269 -7.1601353 -14.191799 5.0584965 1.6544696 32.897827 -9.09168 -13.121572 -11.983234 3.20906 -3.8097293 2.0629268 -11.114932 11.552225 8.408075 0.6395298 -5.9071507 -9.121975 18.970524 25.459324 9.084736 4.463413 2.9352262 3.7780626 -0.32563892 18.392126 -23.95669 -18.605534 -13.136519 5.2305284 -14.254014 -8.561218 -9.827552 10.636012 -1.7842659 15.37948 -3.2505944 22.29413 -9.455419 -8.891286 1.9977473 12.937358 2.6599052 16.38836 24.733139 -2.0087352 -10.392113 13.951772 -4.381096 -7.6254277 1.6890203 -15.426447 3.0375822 23.482313 4.7683077 1.996375 -14.041372 16.861877 7.751147 22.001862 3.7635715 20.040396 -6.4302626 11.186694 -16.853386 2.0114293 10.340354 6.507735 9.759406	(2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA.
5459852	0.4835388 8.7939825 1.5392979 -2.9443338 1.6495022 -13.847357 -5.6690006 6.916336 5.0506454 6.639817 4.7337565 -11.984163 -3.0890324 7.340932 3.019514 -3.806119 1.3430239 -2.2414737 -16.915293 5.367952 -8.457714 -7.19945 -12.965832 -5.577949 -6.7855806 2.969644 -1.2534599 6.6057224 0.19718692 -9.485558 1.3735027 -0.89042634 2.9545677 4.5461764 11.067017 -0.10909134 -0.32279193 8.315406 4.4407916 0.8640536 -7.307118 0.03862478 -1.5537986 -0.19679464 -7.7362013 0.74390537 1.439676 2.1610427 -1.7429795 6.6421466 8.71827 -2.4298873 4.8892264 5.249088 7.822588 -2.1838062 0.2292507 -2.3787904 -3.4932761 -4.213976 0.46634215 -4.830226 3.4546564 2.5907216 -6.0424833 1.1332821 1.950694 2.288237 0.22401966 1.0633233 1.564968 2.0257769 -8.910433 0.071228825 -3.0097206 -0.58582854 -7.844114 5.050162 1.7767287 4.122258 -4.2863846 -6.4679937 0.062137872 6.4178596 0.6747942 -0.8324218 6.403666 3.6514816 4.226866 -5.475968 -1.871043 -1.849983 1.8634927 0.21916226 -3.3663256 -0.7746792 4.218043 -1.5119824 -2.4901624 -2.3555114 2.8845756 0.24511003 -8.64213 -0.047751904 2.6336417 -1.4695901 3.5641751 -0.30805263 1.6112622 7.835971 -4.7674446 0.5498582 -3.7192128 -3.108294 10.048281 -2.6177444 2.30785 2.5287075 10.480131 7.1647267 9.0732155 -2.453708 -12.537508 -1.0391091 5.6610847 -8.757708 16.224976 6.828444 -2.3699799 6.6600575 4.3534713 1.6414567 -9.183029 9.063639 14.58312 2.0611234 2.8590248 -1.7695874 13.90124 8.0568285 0.76256925 -2.001498 5.1412325 8.02845 12.922727 -7.5963693 -4.222943 12.642747 -10.821576 1.3996661 7.25349 0.05210138 -13.839454 -0.70637715 -1.52234 2.122704 12.652297 7.631477 10.944787 -4.266396 -7.468773 -0.062885806 -9.295414 -6.1543922 2.8865077 -9.735391 18.721472 6.143369 -3.960052 -0.06646117 1.535902 -0.617454 8.264177 -4.4679546 3.2750318 -1.4041766 6.0727882 1.6541564 1.5811894 -1.6077734 0.3899222 -0.85584486 -1.7628671 -4.1189866 8.474414 -2.7639263 -3.7981403 -2.0960157 0.66730523 -2.4866714 13.270847 3.2684855 -0.6538826 -0.93016315 -5.623883 2.9547 -2.0725446 -2.5463505 1.2375264 -2.3974056 -0.59116143 -3.4774446 5.3589196 8.967437 1.8437483 -0.0018640906 2.9887433 -4.9338303 6.955642 6.3306146 1.8024861 3.842349 0.5565276 5.9149466 1.6234721 6.8384295 -0.041238233 3.3839777 2.6930108 -3.4161704 0.4970838 -10.195923 -6.018661 3.1201081 -9.164455 -4.83186 -2.0530457 -3.9024632 0.9289225 -2.592074 -1.140676 5.3006115 -2.4500067 -1.8857247 0.8103563 2.3366227 8.814059 -1.2886076 -1.7244501 -2.733347 1.9421589 -5.5714183 -4.750701 -0.7729455 4.2992487 -2.1514714 1.4185624 -3.182084 -3.3148272 -2.7352755 7.178719 5.477326 2.231304 2.483347 1.1513926 6.3537283 1.1700785 -12.484612 -3.6764915 -3.9222958 -2.9601662 -5.589473 -0.08684675 2.2014227 -0.12591887 -0.84716463 2.1704895 2.7761374 2.6170573 -0.52516955 -1.1373184 4.7429824 6.3620377 2.3823693 12.689916 1.1870508 3.8486903 -3.98016 -2.1872296 1.4455799 0.52363205 -3.375526 -0.30760592 -2.0769765 5.0287957 -6.396507 -1.7234921 -4.6355376 2.872285 -3.1455407 8.122912 0.1514842 7.7478156 -4.8552756 1.0509382 -8.05946 -0.81158847 1.2381448 2.4224555 1.857684	S-adenosyl-4-methylthio-2-oxobutanoate is a sulfonium betaine that is the conjugate base of S-adenosyl-4-methylthio-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It is a sulfonium betaine and a carboxylic acid anion. It derives from a 4-methylthio-2-oxobutanoate. It is a conjugate base of a S-adenosyl-4-methylthio-2-oxobutanoic acid.
3034394	6.173025 3.1000526 -0.6527059 -1.2095478 -5.361856 2.2411008 -3.111466 1.6011971 -1.608393 9.709283 6.8545227 -4.824369 0.1266531 10.395093 0.97308785 -0.2378095 15.420169 -1.8869226 -6.425442 1.4316094 -3.546184 -6.1281624 -5.5726805 -2.3591113 -7.6765866 1.8194997 0.6917544 14.031314 -1.3004762 -3.358893 0.665686 1.9757514 -1.4335198 5.415138 9.259904 -1.4420791 0.33741757 3.570611 -3.5001137 0.53390235 -3.237063 -0.9097806 9.91345 -3.838463 -2.7818956 -1.9915069 1.1386155 -1.7649455 -1.4502382 2.591412 4.017355 -3.1929464 4.589137 1.2878548 1.4927901 9.582387 -0.6756416 5.8399024 -0.35096666 -0.8233818 6.335842 -5.653423 -2.287214 11.737057 0.2719827 -2.4668908 2.6066601 2.5168972 4.5674353 -3.7146697 -2.428977 1.693787 -5.990974 -0.2886777 4.206371 -1.742624 -0.56705964 8.333062 4.6521215 2.8788462 -3.7065566 0.3187488 0.40881142 7.682145 2.8817937 -2.7915082 2.6564522 -3.820626 9.936452 -3.5624573 1.826976 1.0368357 -1.5969442 2.2687464 -1.5863477 3.6380281 -0.4472731 2.337891 -2.0172143 0.8182819 3.6048064 -6.9905205 -4.019348 1.4479024 0.9909711 5.156163 -5.157544 -3.6170754 0.047664136 8.310283 -5.3195424 2.6159496 -1.5913697 -2.7058344 1.3856307 -3.953288 -1.6685015 -3.8056698 5.2613654 7.359045 1.2635592 3.2015433 -1.391799 -2.242071 4.2263613 -8.474172 5.234135 0.32918662 -1.7852852 7.6343794 1.0043554 -3.3278568 -9.022649 1.5023836 6.0785937 2.1200516 2.5959089 4.572798 8.297444 4.613019 -6.7630086 -1.6183085 2.3473792 6.6877956 1.5144081 -7.061704 -5.797762 5.486027 -6.387687 0.9785151 -6.253003 -2.3368902 -7.9243026 5.3550754 3.7708285 -2.2565167 0.8453932 6.986786 7.1676598 -3.9427168 -1.8448102 4.228502 -4.787485 -5.27231 -8.749212 2.4476342 5.050311 4.444947 -2.0566065 -2.7836623 -0.95025283 5.276189 -1.6792147 -0.19693473 -1.687176 -4.388478 0.15220207 4.93286 -1.3377153 2.5418642 0.6031939 1.7709337 -2.998889 -0.14931147 6.4651318 -1.7850618 -6.421559 0.71198714 2.176045 2.0149899 7.0086913 5.3889213 2.7125304 -5.1690965 2.6836047 3.7364607 5.4021683 -2.5169857 2.8811507 4.0862155 1.5245715 0.26387823 5.2958126 5.4958053 -1.3091536 -0.2718432 2.4641304 -2.5967355 2.1850135 2.608432 1.1746906 1.9181451 -3.030125 -6.119438 3.6642191 0.5403682 0.26740623 -4.292382 3.2585738 3.3086786 5.3822823 -1.1027972 -3.7879071 0.5082077 -5.6961317 -5.2200704 -3.6447752 0.667066 0.4215735 4.847686 -1.4144639 -0.59948075 4.531384 -4.5479574 1.4598433 2.8128304 5.630227 -1.9181933 -1.2068712 -9.584959 -2.6085079 0.41463172 -2.331125 -1.2884609 -4.989233 0.6668515 0.00067438744 3.2801592 -3.101538 -1.6846983 2.0322444 5.102941 -0.52901745 2.3418922 0.6772938 5.87836 6.007326 -5.8468432 0.16098888 -1.7196013 -6.213088 2.754121 -5.838902 -3.804582 -5.164715 -2.2440953 3.8537574 -1.7046779 5.42601 -0.8457806 -2.9411557 -1.1658064 -1.1185235 6.896113 3.1816356 -2.4966059 -2.563918 3.8905907 -1.7782905 -6.7399993 -12.211509 -3.1369767 -5.6126184 -0.9637446 -0.6181249 -5.0541487 -9.668243 -2.966227 8.465796 4.689476 3.8539915 0.15301535 10.546874 4.3936443 -3.4349952 -9.228318 2.4831624 0.9964986 0.34198695 5.920023	Manool is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an R-hydroxy group at position 13. It has a role as an antineoplastic agent, a plant metabolite and an antibacterial agent. It is a labdane diterpenoid and a tertiary alcohol.
125	-1.2132529 2.165574 0.001591891 -2.1514804 1.3296423 -3.7082498 -2.6044989 1.4214913 -2.2123582 1.4634744 2.2632418 -2.8705857 0.8405916 3.766286 2.057516 -0.66454947 1.1405636 0.46536183 -4.172817 1.9015377 -2.0630014 -2.0138032 -0.40909034 -3.8459241 0.7691041 -0.09920094 -0.0053497925 3.2707467 -1.5215122 -1.0330853 -0.3226372 -1.1520032 1.2585574 0.75516635 0.13590027 2.159015 0.82835 1.0826569 -0.117051564 0.096745044 -1.464535 0.34404817 1.5786487 -1.9211316 -0.8885206 -1.1531812 3.2827368 -0.60343224 -0.23695198 3.0940285 2.515668 0.53238314 1.1128557 1.0260081 -1.2907025 -0.1866794 -1.9324429 -1.9889547 -1.5638796 -0.110596746 -1.7927643 -0.7024432 -0.17389758 0.43234292 -0.068753004 0.5618399 -0.7446477 -0.3570466 -1.3319496 1.1311712 0.36091626 0.9690184 0.32727915 0.9767465 -0.94052255 -1.4283993 -1.6557056 3.2944095 1.9265945 1.7858051 0.97781026 -1.6330434 0.45725328 -0.96782434 -0.19087169 -0.449823 1.5560898 -0.9107368 3.6104133 -1.3442278 -0.08162829 -2.7810621 -0.24820018 -0.20165923 0.8195752 0.058594085 -0.023049355 0.823147 -3.6382852 0.0994831 -0.21745235 -1.4612192 -3.0505779 -1.4217553 2.2840753 0.83788145 -0.008106831 -1.0265117 1.1402916 0.1178107 -1.7350857 -1.7939923 -1.3378271 -1.790078 3.304616 -2.515415 2.0072608 -0.014070541 0.32595173 2.589986 0.49550223 0.5182009 -3.1400523 -0.6645548 3.0945113 -2.6485572 1.0968971 3.2640586 0.099139005 0.64819944 1.8680121 1.0458118 -3.0120683 0.025750116 3.1402209 2.137033 -0.52868044 -1.8210384 2.5793824 1.827612 -1.5449387 0.32836968 0.3890509 1.9224818 5.063926 -3.611181 -0.79879797 1.1812258 -3.358698 1.5721155 4.467253 -2.2216144 -5.119473 0.7222886 -1.4274113 0.77404857 2.585226 0.87501955 0.8545268 -3.0890703 -0.99647045 -0.18489537 -1.1314933 -1.6633568 2.8169913 -0.8069528 5.5156364 1.0587806 -1.1287309 -1.5806758 0.27831566 0.36663732 3.0791645 -0.75680584 0.8069963 -1.5402126 2.4320896 0.035843797 -3.0782244 0.26766294 2.8392532 -0.74174035 -3.5001702 -0.5282412 1.942987 -0.3998791 -1.8219775 0.4776429 -0.9626434 0.51911646 3.4780488 -0.4659577 -0.3541602 -0.35746995 -2.5554166 0.011695735 1.5475929 -0.04401134 -0.25477082 -0.5904727 0.3020484 -4.460248 0.98870766 1.61935 0.35558805 -0.26080292 0.0832634 -0.54287505 3.029841 1.8945608 -0.25075614 2.898284 0.71382535 -0.30564317 1.428603 0.47735286 -1.8028299 1.5026493 0.28259075 -2.157645 0.631892 -3.8519394 -2.8829095 -0.29272914 -3.0413682 -0.10014634 2.568126 -0.26037923 -0.29899067 -1.7077745 0.7941295 3.5062234 0.61933833 -0.8084502 -1.5155921 -0.16471325 -1.0725114 0.47138023 0.21382552 -0.58641636 -0.24823895 -1.789401 -0.9241413 0.075864784 0.889499 -1.3037518 0.69803494 -0.030507736 -1.4728203 1.4000916 0.7419273 2.808287 0.50119233 0.06914839 -1.3565179 -1.0594821 1.3931499 -2.538719 -0.573141 -2.3901606 -0.9269489 -1.8041213 -2.3232474 1.2912502 -2.855587 -0.91410697 0.016015768 0.60148394 0.55121005 1.7543522 0.6261745 -0.067727804 -0.624088 3.2599657 4.524739 -0.91354847 1.4361556 2.2003217 0.78122455 0.41970077 -2.7945118 -3.4081156 -1.9200414 2.6551404 2.360183 -1.9497392 1.7620944 0.10450905 2.872827 0.7106685 0.8066545 0.44795275 3.3400216 -0.29197782 0.6681918 -2.3871567 1.4324105 -0.8687334 1.0562233 1.9607234	P-hydroxybenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has a role as a plant metabolite. It is a member of phenols and a member of benzyl alcohols.
70698172	-3.1991935 4.442538 -0.7728075 -2.9361768 -0.35703364 -10.377193 -6.8131447 0.30512154 -1.0438457 4.0782375 7.9965196 -8.480472 0.25614363 11.673959 6.885769 1.6742809 5.929124 0.11716594 -13.383645 8.161222 -3.5731497 -5.090295 -0.86724234 -8.118858 -1.2814795 -0.049760774 -1.0342714 11.807376 -1.5260973 -1.9838097 3.481406 -2.949323 5.031249 6.143057 2.784111 3.1098652 0.48785946 4.280661 -1.064447 -2.1245968 -4.5565834 4.654361 0.7166363 -5.1786404 1.9981949 -7.522396 8.05388 -4.284481 0.79321957 9.236844 7.528291 -3.1038494 5.1899805 2.7664814 1.2380534 1.4990773 -6.231792 -2.3146708 -4.2458124 -1.7377535 -2.8791103 -3.7331562 -3.4997735 5.217319 -0.118851505 -4.527067 2.3350644 1.0433211 1.0149598 1.7298026 1.3638836 1.8808268 -1.3540102 2.969098 -1.0992455 -5.011073 -10.287286 11.028017 7.565274 6.0347915 -0.3989761 -5.8374095 -0.5797317 -0.85495955 1.6039433 -3.7437322 -0.69026613 -4.096599 12.580053 -3.7217531 -1.7899112 -5.434276 1.0529873 1.1726059 0.5840548 1.7911706 2.4782226 -0.33890772 -4.479099 -2.4091916 1.7863904 -7.735201 -9.261869 -3.5248566 6.734028 3.6041625 -1.6597202 -7.526888 2.834361 2.6016157 -4.472233 -2.0241106 -3.4179997 -1.2830023 11.322364 -5.803709 1.6326071 0.9985812 2.8627172 5.03129 4.8122735 1.1852834 -5.6545253 -1.8395636 9.588311 -11.889568 8.166496 7.364189 -6.195152 3.849146 2.6250129 1.9783678 -10.964646 2.822772 10.975218 6.6678243 -0.25168496 -2.454189 6.265943 8.708634 -4.5733404 -0.9209765 -1.0597792 4.4379196 11.250498 -9.649443 -2.4224231 3.638067 -8.396073 3.62287 8.147457 -2.701366 -13.290346 3.1486027 -2.1151268 4.913294 9.255276 1.8080207 4.1476293 -8.396403 -8.522885 -1.1954789 -2.2827246 -3.7249067 7.6884828 -3.7725089 14.038643 6.9327726 -5.974746 -4.3934565 1.254753 2.5507975 7.4091578 -2.03164 2.3391683 -2.643254 5.41508 4.9136653 -5.968469 1.4933989 3.4194288 -0.4342959 -10.079361 -3.3009956 4.74938 -2.1399775 -4.3155856 0.104966186 0.45762625 2.4036002 4.9971156 -1.6925235 2.1548266 0.5557904 -6.6153035 1.3871472 5.303503 -2.24512 0.76961917 -0.33573112 2.1159198 -6.4439483 3.9388208 6.854647 2.4152994 -0.44971892 -1.434692 -0.9910422 4.858459 4.922249 -1.9232581 3.7775476 -0.5125981 -4.207211 3.0934138 2.6596668 -0.9218496 3.7130883 0.8423513 -4.8038716 5.249968 -7.828198 -7.016383 1.0177958 -7.6150103 -3.2962534 4.4807086 -0.4663282 -0.3039316 -3.177559 4.7764406 9.198367 0.96449363 -2.2517292 -2.7767391 1.7586969 -2.189625 2.1822314 -3.2166982 -3.2239082 0.27449548 -5.0139103 -4.041911 -0.09334417 1.8617336 -2.0030959 2.816774 0.18562311 -3.5002928 1.2936928 2.1079342 7.0448794 3.3117263 1.386004 -3.3160048 0.3865076 2.6506848 -8.8100815 -1.1212236 -3.8613226 -3.6753192 -6.3165584 -4.2937584 2.7019286 -7.147965 -1.8530596 -1.8354006 1.5135049 1.3065532 4.310564 1.7039903 -3.8847785 0.90234447 8.188698 11.958725 -2.0573356 4.2384553 3.7737887 2.397614 1.4933591 -10.534755 -6.4947357 -6.4359126 6.3895545 6.4975324 -7.1954117 2.5021791 -1.6118548 8.260881 0.38965356 1.2551081 0.31563318 10.74296 -3.022061 3.5562792 -7.2472434 1.4911056 -4.229483 3.4436886 7.3998685	Vladinol D is a lignan which consists of tetrahydrofuran skeleton substituted by a hydroxymethyl group at position 4, a 4-hydroxy-3-methoxyphenyl group at position 5 and a 4-hydroxy-3-methoxybenzoyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol, an aromatic ketone, a member of oxolanes and a member of guaiacols.
11637	0.0010119826 0.108566955 -0.10255945 -0.15075742 -0.37154824 0.71742654 0.010316148 -0.06427681 -0.39241543 0.043250155 1.1437619 -0.5332025 -0.46212488 0.43982297 0.48575285 -0.45793673 -0.32984877 -0.1428952 -0.58746153 0.42672327 -0.86634177 -0.06894356 -0.35865435 0.29809892 -0.01675126 0.429811 -0.70474213 0.087866694 0.38213176 -0.9753436 0.20526356 -0.76146746 -0.09277271 0.6708858 0.95952857 -0.51188135 -0.080245785 0.37197423 0.79510444 -0.540769 -0.38848233 -0.42522666 -0.47340176 -0.44706544 -0.12905717 0.56087345 0.856801 -0.2597498 0.18984404 0.53560936 0.6579099 -0.44365504 0.38803148 -0.044211276 0.3721968 0.14713487 -0.2071054 -0.4527468 -0.519245 0.06518459 0.15174003 -0.072675504 0.34133953 0.4920627 -0.38790175 0.18147972 -0.11421676 -0.016976446 -0.38516128 0.085170485 -0.39350533 -0.007745035 -0.4840834 -0.27543604 -0.09255884 0.08241904 -0.49132097 0.33306965 0.10689228 0.5119127 -0.07492031 -0.23744896 -0.2932864 0.79425526 0.0640758 -0.5118152 0.5397123 -0.30098584 0.5071521 0.33646137 0.0065957457 -0.6083871 0.035401188 -0.30027977 -0.29170138 0.39252573 0.41225126 0.24166375 0.22239062 -0.54088026 0.4118267 -0.34411418 -0.013404768 0.13992688 -0.022567697 -0.15315145 0.4582278 -0.08129291 0.17179921 0.06707441 -0.51688534 0.115926586 -0.23660374 0.18792477 0.6565759 0.2559911 0.043064665 -0.54313076 0.23079327 0.0799921 0.33302307 -0.07797864 -0.28856707 0.3518917 -0.16054074 -0.6247351 0.45115334 0.462532 0.24469507 0.23779556 0.18793304 -0.22738564 -0.5086659 -0.18246424 -0.35736683 0.1817286 0.57344246 -0.26459056 0.5527078 -0.10860944 -0.2821921 0.23102959 0.2652203 0.1327191 0.6126501 -0.07775131 -0.022219181 0.7135799 -0.35271168 0.13626243 0.19604072 0.07029909 -1.2282972 -0.24692471 -0.3243363 0.27019852 0.2300022 0.47861758 -0.04163356 -0.18911055 0.31210154 0.17712003 -0.16052954 -0.053738207 0.26133674 -0.6182539 0.626472 0.5476831 -0.712003 0.92468876 0.42918324 0.6532784 -0.1434128 0.24600436 0.3217557 0.050220847 0.50996697 0.103019 0.11885691 -0.730343 0.12234956 0.14473711 -0.057648405 -0.43722126 -0.20513332 -0.1649324 -1.1824956 0.6340029 0.4148976 0.4567378 0.7151011 1.3457707 -0.30383897 -0.1004073 -0.26243916 -0.31223387 0.072653696 0.08293622 0.59896666 0.6837044 -0.094084464 -0.09780961 0.55581504 0.36242697 -0.14068079 -0.12603712 -0.17971987 0.20652273 0.07106314 0.66900516 -0.3087322 0.19102833 0.19869421 -0.13337126 0.23256098 0.22346175 -0.2849406 0.86894786 0.14354938 0.52231145 0.4217655 -0.39210662 0.36722708 -0.39009872 -0.360865 -0.0654743 -0.20189592 -0.7847582 -0.20309503 0.60758585 0.5227736 0.8443866 0.064107075 0.03178975 0.47720903 -0.09485691 -0.12321158 0.44564044 0.25763127 0.3229633 0.60086 -0.50789255 -0.2792482 0.24116977 -0.67689186 -0.4225878 -0.11476564 0.3577642 -1.0817939 -0.12431205 -0.11386363 0.26407012 0.96788615 0.8108435 0.7030327 0.46301165 -0.10737191 -0.6518699 0.3415404 -0.4989245 0.24423036 0.6058702 -0.2848636 -0.2862467 0.37640584 0.051102333 -0.08647786 -0.17768994 0.8483077 0.41281798 -0.24289232 -0.105374016 0.2540578 0.49273422 0.5002444 -1.358871 0.26197857 0.3645782 -0.14543223 -0.4672933 -0.08299032 -0.34659535 -0.76448435 0.5848795 1.0112709 -0.23645571 -0.2204761 0.023876604 0.048224322 0.3761535 0.5380877 -0.16902241 0.31203103 -1.020727 0.20825055 -0.82648945 -0.4312315 0.051654708 0.16905226 -0.2947032	Methylamine hydrochloride is the hydrochloride formed from methylamine. It is a hydrochloride, an organoammonium salt and a one-carbon compound. It contains a methylammonium.
154234	0.27167857 4.4499974 -2.6588817 -3.6318789 -1.9390876 -9.648444 -4.6379275 -0.26370704 -2.9508915 5.5668597 3.1118011 -7.9251585 -0.35379168 -0.8137726 -0.9639915 -2.3600285 2.299656 -4.1918626 -11.243969 4.7314596 -4.035733 -5.4449773 -3.3059542 -5.0079236 -3.3795817 0.5511533 1.5514147 6.0616465 -2.5254076 -5.850044 0.7197347 -1.897485 -1.0146544 6.932579 7.301919 0.50706184 -5.0730476 4.2676625 2.2502847 3.6174505 -5.193025 2.4494824 -1.1532214 -0.7086668 -5.656121 -2.5864165 -1.6697406 2.0280797 -2.7238467 8.896978 4.5189595 -1.2482764 2.6623845 3.215822 5.2539096 0.46064055 -0.4445218 2.2671998 -3.5273397 -3.48294 2.4543207 -5.280575 3.651114 7.0451574 -4.484505 3.5851939 4.960033 3.6327941 -0.40060827 -0.2332873 0.5531759 5.039136 -9.867195 -1.2498095 -2.0174294 -3.4692616 -6.1554236 3.2728746 1.6565704 5.494314 -6.5655003 -3.5991113 -5.195671 8.039273 4.2884564 -4.810341 2.4683125 0.6894297 7.3860703 -0.32133806 -0.23383585 1.2902654 -3.5442195 3.9870083 -1.8772916 1.1402191 1.4533467 -0.44464493 -1.1173544 -1.6319666 5.4080696 -1.1831158 -6.3339953 -1.8081766 3.8884249 -0.96157205 -1.6377552 -0.6949193 -2.6413484 5.522617 -4.6970634 -0.5796318 -3.3349035 -0.12576598 6.1410947 -5.034971 2.457362 5.858738 4.125074 5.5056663 2.8102798 0.10215062 -3.9786923 -0.76548934 3.3940513 -7.588259 10.4225445 8.411605 -1.9136944 3.6452305 6.9392962 1.5558443 -7.559511 9.479157 6.9652586 -2.04226 0.42947328 0.7435327 11.564448 3.5051048 -2.8761199 -2.5121663 -0.13797823 3.0028012 8.632212 -7.7963624 -3.8549597 7.6180644 -6.721614 1.3635951 0.0316841 0.92060536 -5.0715065 1.9453862 2.335431 -0.73048264 8.7428255 5.0131965 8.257874 -3.3946464 -10.971875 -1.1350083 -3.6242557 -3.78948 1.0369003 -3.6404274 13.183939 5.745872 -6.785099 -1.6691271 -0.2269473 7.1139054 3.4118135 2.3897467 -2.1872919 -2.2300255 8.78725 10.152462 -5.308656 -7.7624664 -0.15455303 0.2115432 -5.5144224 0.86591655 4.1679935 0.09300707 -2.126385 -2.249781 4.386484 3.3414576 7.292362 6.1047645 1.7516652 -0.83180743 -1.6386606 2.434959 5.2043705 2.4575038 2.5657 0.60953933 -1.3951976 -2.4706852 2.4347017 6.800035 0.60699517 -0.9249642 3.3474228 2.393993 2.9079208 5.205321 0.5291215 0.56679857 -0.2046456 -2.3360882 2.7185395 5.4572244 -2.7188716 -2.0152612 2.7150285 -0.66835225 -0.56710243 -2.3005779 -3.3042223 4.2960205 -7.6357403 -0.2516339 -4.3381443 0.14200445 -4.4223027 4.600107 -0.3215294 1.1550764 -3.292761 -0.69950294 2.6051683 4.760677 4.7328157 -1.128355 -3.1635742 -2.9133685 0.06834716 1.3117695 0.62852323 0.45384654 0.05180709 -2.9154758 0.9302695 -1.5920564 -2.4726043 -0.24503599 4.723961 0.5411457 -3.0956166 4.6501384 1.7166513 4.5339885 3.10929 -5.472306 0.015959516 0.19215989 -0.65281254 -3.4093573 -2.1635268 -2.022429 0.7736622 0.21183431 2.4274943 3.923674 6.145603 -0.6608391 -3.2794657 -1.6762623 1.5732425 1.8688084 4.8167286 0.7907944 -0.0693281 -0.76532865 1.5344687 0.56545234 -3.538022 -1.6414738 2.2867174 0.9550799 5.079553 -3.8824682 -1.0098858 -0.8342134 3.4323676 -0.14166324 7.1900287 -4.3449616 6.7319694 -3.236387 -1.4189944 -10.05056 0.6046327 -0.06642372 3.3069966 4.9118176	Peramivir is a member of the class of guanidines that is used (as its trihydrate) for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as an antiviral drug and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of cyclopentanols, a member of acetamides, a member of guanidines and a 3-hydroxy monocarboxylic acid. It contains a peramivir hydrate.
5242254	-0.17784604 0.12938724 -1.0110787 0.58689976 -1.425661 0.76179004 -0.23570308 -0.00788264 -1.1232235 1.159862 1.0313812 -0.7717038 1.1426022 -0.8174244 0.64036626 -1.275804 -0.039303422 -0.35364383 -1.9151586 1.090505 -0.7011684 0.58007926 -0.9082347 -0.5489816 -0.84622335 0.83885133 -0.48694396 0.46603253 0.24699393 -2.1202872 -0.8170012 -0.21490677 0.32212034 1.1981615 1.2678727 -0.7108195 0.29227963 -0.12866467 1.4841801 -0.34390548 -0.7364383 -0.6846072 -0.039041415 -0.25255084 -0.96348417 0.2360804 1.0244395 -1.036821 -1.4240376 -0.40168867 1.132277 0.120152295 0.14725162 0.42481482 0.24705736 0.43302453 -0.23238385 -0.98344713 -0.26725346 -0.3154319 0.0471638 0.08457229 0.1121945 0.56399286 -0.8723401 0.9516746 0.47576988 0.13994575 -0.2126348 0.035518415 0.16377306 1.4690266 -0.776498 -0.36879522 -1.0500323 0.45861137 -0.4178573 -0.13583058 -0.024401002 1.2971399 -0.28334093 -0.11448528 -0.36358953 2.021279 -0.20022286 -0.7225522 0.18554574 -0.33353662 0.7957965 0.03542494 0.020945784 -1.3775896 -0.027035221 -0.12595063 0.15759271 0.5257621 0.5475855 -1.5273707 -0.48290342 0.2333756 0.7337966 0.24871862 -0.039457478 0.046120852 0.30850914 -0.4093039 0.81041795 0.26196977 -0.8767427 1.014483 -0.16282567 0.4241582 -0.27397415 -0.13682288 -0.3545945 0.7803739 0.2834123 -0.03072606 0.06559877 0.7937278 -0.42348853 -1.0483749 0.08749857 0.34945372 -0.6336315 -0.4361493 0.5736764 0.99259865 0.40098286 0.3762156 1.4791934 -1.3916044 -0.7426766 0.34763032 0.37713397 -0.78431183 0.24331897 -0.5260625 0.8796853 -0.06750232 0.06341715 0.80506706 1.4262844 0.6242762 0.9948324 -0.42644998 -1.585862 1.0304515 -0.119621545 -0.085387945 0.39168018 -0.37764758 0.18151014 0.039116453 -0.38036048 0.40643418 0.23898306 0.7669795 -0.93559813 -0.10421555 0.30485916 -0.36559346 -0.11815349 1.031099 0.29389024 -1.7933486 1.057049 0.8262974 -0.22495422 0.41925645 -1.0471399 -0.50412476 0.20846009 0.039301246 0.90717065 -0.05772067 0.698706 -0.5190992 -0.4954511 -0.6721119 0.70957243 0.04409306 0.40910795 -0.22123706 0.23730399 0.79950243 -1.1962245 0.55547845 0.026843827 0.5215622 1.6186869 1.3359728 -0.3461936 -0.2785991 0.25962862 0.3517744 0.864398 0.37815747 1.3973544 -0.20583802 0.9701803 -0.5587389 0.9779551 0.17077899 0.29600364 -0.3850156 -0.3191274 -0.794126 -0.41694605 0.14341268 -0.12995201 1.5146149 0.87531537 0.2214599 2.1028335 0.5247542 -0.9510966 1.7490515 0.53632593 1.3720555 1.325791 -1.2512436 0.39316383 -0.4527207 -1.3452287 0.78603077 -0.6427767 -0.88165593 -0.15814494 0.9990443 0.28124896 1.4483113 -0.41111016 0.4280766 0.369875 0.025227822 -0.35039297 0.97080433 0.25948906 -0.012451023 0.7093778 -1.9327245 -0.671026 0.39195886 -1.1349287 -0.26314855 1.0232115 -0.6043566 -1.577637 -0.07967499 0.43545467 -0.026651353 2.2334213 1.3956702 0.45480472 0.6924866 0.22619803 -0.9708964 -0.06742887 -0.6815325 -0.3626954 0.41626924 -0.75955033 -0.07510598 0.1827735 -0.60233235 0.7719752 -0.16000104 1.1762874 -0.37547067 -1.1860399 0.37837505 0.108327895 0.881279 1.0974386 -1.002136 0.6254413 1.152064 0.0138750225 -1.0941333 0.56037736 -0.83367544 -1.0232944 0.12161342 1.4209343 -0.37389228 -1.3418115 0.5753685 -0.04997444 0.5654461 0.60918 -0.31809956 0.25115928 -0.87715465 0.66165817 -0.11885564 -0.031176306 0.6831202 0.81076604 -0.25443494	Isoselenocyanic acid is a hydracid and a one-carbon compound. It is a conjugate acid of a selenocyanate. It is a tautomer of a selenocyanic acid.
13090847	-2.8882127 3.582881 -3.6202388 -2.6204326 1.8583198 -4.245657 -6.803647 2.6563783 -1.1347369 -0.80635464 4.372866 -4.870996 0.63544446 4.17501 3.2424245 -0.14223626 1.3459355 -0.71761584 -10.437596 4.4607973 -5.698044 -4.4687667 -0.4940004 -4.9970746 -0.71026736 -0.49454898 -1.3155704 4.9523683 -0.59683466 -5.839797 -0.22422113 -2.233076 4.6459694 6.048832 1.033333 6.1270757 2.4405682 2.561132 2.7623832 -1.0077256 -3.5829418 0.9177621 0.5094751 -4.520044 -1.7772506 -1.8843595 6.525642 -4.105529 -0.2369736 4.3369546 5.035662 -0.19332471 4.7955923 3.607851 1.4639812 1.3682265 -2.7891726 -2.394815 -4.0481787 -1.4838591 -0.5853692 0.3509708 2.131846 3.267966 -3.421517 2.2632933 1.3390384 2.3841 -1.7137996 2.953203 1.526889 3.3191195 -2.3748868 -1.6663415 -2.9425986 -0.08000718 -3.26765 3.870513 6.8556943 6.989874 1.0951138 -2.8552523 0.31436542 1.7870746 -0.116025805 -1.6594298 -0.7348325 -0.11625238 6.66549 -0.8851383 -2.2669978 -4.0496154 0.25814527 2.9214208 1.3537867 2.3987718 -1.0180988 0.9611764 -5.418353 0.23303175 0.30683798 -3.1345913 -5.0578794 -1.7133876 1.5918115 -0.37312782 -0.16335039 -2.1293674 0.21073118 2.6495392 -2.4420996 -4.1404724 -3.6316996 -3.336785 3.4780393 -2.6375449 3.7247472 3.4259582 0.5663216 4.4565716 2.4105382 -3.5322385 -4.514047 -1.9963906 4.6421213 -3.3138 6.390361 3.0316157 0.1070368 1.8380822 3.5905213 -0.0878215 -8.419688 5.088228 6.2133946 3.2177517 -1.5341069 -3.4753444 5.9541903 5.3964806 -0.12116267 -1.1961671 -0.5881461 1.6330639 6.1924834 -8.852932 -3.581756 4.2446194 -6.9251738 0.24770667 5.0653872 -2.5962465 -8.248252 1.6698215 0.7256724 -1.0943427 5.995938 -0.15113096 -0.74002683 -5.228651 -0.8214079 -1.3791966 -5.485772 -1.8118103 3.418511 -5.495015 10.392383 4.671619 -3.9522004 -2.5023215 -1.3622221 -1.226077 7.2831016 -2.4188564 3.0935004 -3.046222 3.404829 -0.98113126 -2.9519062 -0.42326283 4.265116 -0.51697105 -2.6759048 -1.4837886 4.8878803 0.30525202 -6.824405 2.686274 -1.9766812 -0.20640372 8.823511 0.07882282 -0.7722397 -1.3667862 -3.4878433 -3.2084947 1.4048036 -3.2647948 -0.16871545 -2.5312674 2.3160114 -6.3289924 3.2921169 3.5270834 -1.9381502 1.5200512 0.32018352 -1.6713516 5.0608087 2.5748572 -2.3626764 6.241704 2.7498443 2.264988 5.308715 1.8123388 -2.6667864 1.7163484 -1.3538685 -0.31478274 3.4618182 -7.874197 -6.3364763 -1.1321871 -4.153229 -0.28717452 4.1354585 -4.34746 2.1098442 -2.995014 1.6433175 7.651316 0.9445169 -1.8536114 -0.6752347 1.0514525 -0.5057935 1.0462027 0.46252662 1.5435297 0.68036354 -4.294636 -1.4695247 2.1925693 -1.4335572 -2.2363262 4.599851 0.85960525 -4.8148894 -0.42816797 2.5830703 3.8696213 4.763482 -1.8362926 -4.5843663 -0.95433843 3.5023699 -2.6975546 1.3856009 -5.4329267 -1.0179567 -0.88686347 -4.451808 3.086706 -5.5452065 -1.0154984 -0.68545806 0.51930743 1.5024478 3.0640485 2.3399897 -2.1874492 2.2568185 7.0107517 8.30193 -6.4630237 2.5012167 5.0663304 -1.5201516 -0.09674621 -6.6240325 -4.670511 -1.3718673 5.6851945 3.1580267 -1.7057027 2.8914638 -1.1659012 1.8653218 -2.484683 3.8281877 1.645873 3.1451645 -4.7311687 2.031426 -2.578 1.332562 2.4433887 0.09930994 2.4980357	Quinclorac-dimethylammonium is an organic salt resulting from the formal condensation of equimolar amounts of quinclorac and dimethylamine. It is used as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a quinclorac(1-) and a dimethylaminium.
129011050	-4.159759 5.5725555 0.5284834 -2.6400611 0.5139725 -15.447744 0.47682658 0.10867196 4.9833727 5.3789806 5.426079 -3.7357738 -6.2990594 7.867822 5.0870976 -2.7356641 7.380047 -6.045611 -23.615461 10.17384 -7.4273496 -14.498522 -7.351082 -5.4558926 -9.894357 1.9654334 1.5583262 9.737746 -0.3118008 -7.8215103 2.852947 -3.5188851 0.43909127 10.843197 18.194881 5.037019 -4.7957563 13.349548 0.06136164 2.6383994 -7.6267924 1.1327866 -1.9215055 -1.6207559 -4.484913 -3.9411285 0.2219985 2.2481961 0.48293424 18.962172 9.345543 -2.7606907 11.474211 0.810244 14.023689 1.3070362 -4.7039723 6.9550304 -5.5417504 -1.1676093 2.477718 -6.584458 1.0686693 9.96057 -5.25336 1.524941 4.92464 5.4050126 4.4270167 -8.052436 0.030783981 4.01659 -13.115081 6.037121 -2.400392 -4.722512 -17.762749 11.199238 0.99214125 8.128608 -15.241308 -6.5464954 -2.944941 5.3793626 6.1898284 -4.3467546 2.4860814 -0.75247973 10.7726965 -4.1730237 -4.076237 4.309123 2.7837558 4.9393506 -3.56591 -3.2168522 6.2616253 0.27549732 4.756666 -1.9777532 10.215429 -2.7334163 -10.760522 -1.8399116 4.7343564 5.447511 -1.1849895 -5.834526 1.3564025 7.382694 -10.703901 4.2763352 -3.9388666 -1.4396646 10.426118 -6.8460064 -1.6825175 6.8078656 8.767505 6.658866 11.012002 4.1337137 -7.739104 -4.485152 8.560414 -23.57452 19.49475 5.961485 -11.501835 7.827317 4.5530996 0.07318016 -13.624098 18.154129 16.269718 2.7796698 3.946564 -3.167665 16.192633 13.814105 -5.9916286 -1.0925796 -0.91598094 5.0352373 18.518011 -9.995401 -7.3644056 17.556807 -13.798641 0.25294566 7.63086 3.7467306 -9.157702 5.675486 -1.9604009 4.4142323 15.269698 8.369014 20.113853 -6.987741 -20.055164 3.3062003 -8.104624 -0.61002415 9.189415 -1.7982723 21.877758 13.423761 -13.641019 -0.1499446 9.689444 14.150581 3.767942 0.44391182 -2.8260238 -2.8058596 13.740709 11.368462 -6.5804577 -8.136263 -6.554199 1.19686 -8.792813 0.44626707 2.100608 -3.7604532 -3.1370003 -4.3022532 4.553789 1.4634379 6.16737 7.505811 4.015776 4.3579826 1.4445943 3.5248165 3.6553717 0.96967244 4.881733 3.2225218 -3.5601156 -1.8580116 7.1131883 14.649952 4.133226 -1.1708025 -1.3446745 3.5163476 0.6878268 5.6781282 -1.7592353 -3.8993828 -3.000905 -8.44039 -4.1918535 5.3973317 -0.73591 0.049197704 4.635377 -4.790746 -2.1585085 3.1380904 -3.3435493 8.482517 -8.138307 -5.086341 -8.814826 3.1931381 -0.07796204 5.5084343 -0.7682313 3.072111 -1.2688485 -1.8349973 -1.6133219 1.5775759 9.471284 -3.1487513 -13.467436 -4.8862486 -2.8818936 0.18032253 1.2869214 -4.9452467 6.86694 3.1056218 2.3618963 -5.957915 -3.6889484 -0.80620646 4.515037 1.7443699 -2.2681384 5.9058213 4.817629 4.098573 3.817486 -13.404044 -4.186429 3.7385843 -6.215665 -4.885599 -1.9313897 -5.5878596 3.197809 -2.9036384 5.67726 3.898842 11.022003 -1.1255293 -1.225676 -4.1339145 3.8212657 0.9293772 9.540036 9.963512 -1.113583 -4.3241725 9.407904 4.8196125 -7.259454 -2.1069863 -0.9309594 4.0490904 9.827966 -5.289739 -2.7322829 -4.035745 11.169131 3.9941292 6.0748596 -5.343155 14.56074 -3.2946174 2.429679 -12.334454 -2.8135638 -2.877051 5.616103 5.0386696	Alpha-D-Rhap2Me4NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a disaccharide derivative, a glycoside and a methyl ester.
9500	-0.5686556 3.8681693 -2.4371138 -1.7773294 1.9384916 -5.5147943 -4.4461536 3.1329753 -0.94482356 2.5373983 2.098408 -4.4142485 0.040112965 1.6294299 0.7643751 -1.964324 0.8116677 -0.29787278 -6.246722 1.5417237 -1.7555534 -0.9324337 -1.4095415 -1.9813303 0.12380719 0.038951308 -1.2545003 2.9690664 -0.9641044 -3.9961872 -0.051849596 -0.17228289 1.4814332 2.2647226 1.1043677 0.9826106 0.3155423 1.5184104 1.5888187 -0.16159534 -2.4033487 2.2099674 -0.111058876 -1.7377089 -3.1338024 -1.1811749 1.8494897 -0.66702694 -0.97355306 1.457533 2.6936097 -0.6111367 0.84411883 1.470057 -0.38482225 -0.88278836 -1.1866506 -3.7230725 -2.441729 -1.6313021 0.33566296 -0.34513682 0.5337657 -0.21408561 -2.5605834 1.5589485 0.38991588 1.0835465 -1.0853059 2.264397 0.96944964 0.8123312 -3.1102157 -0.40431404 -1.7033105 0.022222282 -2.4959767 1.5210576 2.3198195 4.2904253 0.3061752 -2.5112627 -0.4222535 1.4850992 -0.58367205 -0.19096531 1.0317025 0.05876647 1.5372521 -1.2594261 -2.0139122 -2.1340656 -0.50672853 0.872893 -0.49732122 -0.5610323 0.33438414 -1.1854897 -2.7605386 -0.81954676 -0.27544945 -0.7897592 -2.2524645 -0.5066578 1.759562 -0.57197005 2.0365653 -1.9103124 0.0035553873 1.444494 -1.1774586 -1.4215337 -2.1772594 -1.0825702 5.1542954 -1.1424538 4.0477715 1.4025755 1.7758088 2.704472 1.1637617 -2.006284 -3.588119 -0.07093552 2.2775316 -1.7259969 4.306712 2.6311285 0.7971364 1.4081788 3.2946992 1.2166231 -3.4971144 2.605515 3.7357895 1.2186184 -1.0683562 -1.1302946 2.8042169 3.3683739 1.0663923 -1.2869 0.51169527 1.3338029 4.5464997 -2.5180414 -1.0749948 3.221378 -4.687173 0.6175904 4.525643 -1.1207104 -4.563216 -0.20202564 -0.7880083 0.31287217 3.061365 0.8256329 1.442157 -3.679188 -0.71707296 -1.5031588 -1.7853024 -1.8066434 2.1059847 -3.4952059 6.3083925 2.0958629 -1.44497 -1.6240671 -0.8727114 -1.6093236 4.193761 -0.54552853 1.9855853 -1.7948108 1.7954513 -0.36553332 -0.4648178 -0.5218934 2.1559217 -1.2685897 -1.464627 -2.1004732 2.7071311 -0.17518586 -2.8473773 0.2963702 0.48448515 -0.36664444 6.228938 -0.95982546 -0.4617371 -0.3028308 -3.7776976 -0.0719226 1.1096443 -0.6839588 0.15132788 -1.2460527 -0.6679729 -4.6150026 0.35990375 1.9182941 0.57440865 1.1883775 1.7642621 -0.68553156 4.1121264 2.2042034 -0.27996495 3.7836945 1.5440583 2.1592987 2.2065177 2.2943301 -0.4130062 2.7426977 0.0077291727 -1.0147598 1.1591648 -6.023247 -3.988836 -0.3054813 -3.3980784 0.40351966 1.0532954 -2.9175022 -0.059594005 -1.8005944 0.3644892 3.8394856 -1.0451883 -0.46033204 -0.8322856 2.0550592 1.0260563 -0.8814426 1.5544043 -0.848573 1.5576069 -1.5312812 -2.3660178 1.0472447 -1.1048185 -2.6055322 2.5228572 0.27115408 -0.57311296 0.33649755 2.982307 1.6096891 1.2253333 0.8190909 -0.9646925 3.5453084 1.0138875 -2.9874644 0.29634514 -3.2658803 -0.49291795 -1.6275488 -2.2487187 1.296737 -0.94011945 -0.5891049 -0.8281386 2.1460671 0.2462432 1.2734022 -0.6455821 0.52213 1.8015093 2.8931756 4.0171967 -2.1021297 2.0582104 1.0350962 -0.9038687 0.27955624 -1.1829851 -3.5909314 -0.29635552 1.3248152 0.94439 -2.9915018 1.76256 -0.92629313 0.14629614 -2.3208823 2.0413287 -0.34919477 2.0600896 -1.4382316 0.43012333 -2.8368468 1.5928949 1.0635605 0.42935443 2.446532	6-aminonicotinamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP(+)-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis, resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells. It has a role as a teratogenic agent, an antimetabolite and an EC 1.1.1.44 (NADP(+)-dependent decarboxylating phosphogluconate dehydrogenase) inhibitor. It is an aminopyridine, a primary amino compound and a monocarboxylic acid amide. It derives from a 6-aminonicotinic acid.
118796909	-2.5303743 4.8644032 -3.24521 0.51088256 -0.90328634 -5.058284 -4.014852 1.1318903 -1.7144494 0.73113483 2.5563562 -4.2254014 2.131226 5.699787 2.9296727 -1.4128978 1.8479261 1.0434396 -8.358982 4.0639687 -4.1281576 -1.9024439 -1.5413343 -2.917603 -2.09316 -1.0158596 -1.8083856 5.306529 -1.4842829 -3.8291035 -1.5313444 -2.213715 2.7237759 2.7929864 3.2108042 2.5799887 1.411141 1.4813567 -0.45178127 0.2597293 -1.0216137 1.0122206 0.86642694 -3.1286469 -1.9277463 -3.0098312 5.2260523 -1.6761314 -0.17174944 2.254139 5.0777626 -0.12069325 3.075171 2.0743904 -1.6649998 -1.4458458 -1.6140448 -4.469831 -3.475924 -1.1776099 -2.0478828 0.5033614 -0.3188516 2.2914238 -2.908079 2.5688145 -0.2735442 2.7576725 -1.0351818 1.0269182 -0.710765 4.185708 -2.5696375 -1.3135219 -0.45609397 -0.4460135 -3.6419039 5.26377 4.1618795 8.20911 1.7089498 -0.53372025 1.5644825 2.9946742 -2.0073297 -1.8673818 2.8828297 -2.6780932 5.3850465 -1.996805 -1.5508002 -3.3326807 -1.3165829 0.4684584 -0.63081163 2.6399298 -0.43400645 0.59740263 -5.241009 -1.0861472 -1.504622 -3.4133232 -4.638992 -1.6894972 3.8478894 -0.50380653 2.773759 -3.3397095 -0.4784116 0.97226965 -0.9729501 -4.994975 -3.5910735 -1.1776932 6.280018 -2.7974725 3.2220895 0.22508898 2.974841 5.4374857 1.1162392 -1.5487235 -6.1596103 0.21662663 5.3607235 -6.0478463 5.562899 4.314408 0.67986804 2.532822 6.919835 -1.2174689 -6.5382686 1.7560283 7.2630377 1.5270637 -1.1118978 -3.5631037 1.6727108 5.738289 -2.5802948 -0.30707234 0.11022714 3.9577453 7.757711 -3.6372879 -1.4553032 1.7624354 -5.435404 1.2968787 5.469414 -1.8601804 -12.209182 1.4852654 -0.9251716 -1.4731952 4.5468936 -0.19421586 0.15761751 -6.7121997 0.87043524 1.0730146 -3.1500418 -3.669976 3.1571476 -4.174788 7.574015 3.1011286 -1.2812258 -2.8953261 -3.5062857 -0.3573178 4.4373584 -1.5469549 2.0863082 -3.0273244 1.5085264 0.35276288 -1.9348326 -0.97987235 5.2859526 -1.1810372 -2.5058346 -2.44274 4.4325547 -1.2506326 -5.218819 3.5583372 0.3645413 0.35821587 6.923849 0.832338 -0.2671146 -1.4943205 -3.5299323 0.2765805 3.891531 -1.4447601 -0.5300113 -1.4769628 2.0196075 -7.683091 3.1753561 1.9225605 0.30482253 1.9056846 1.0236474 -3.3656268 4.630137 2.5936725 -0.28198373 6.556498 1.4181185 0.8893775 4.5223393 1.5826763 -1.3183134 3.740414 -1.7878652 -1.6329906 2.267324 -9.012564 -2.695586 -1.8800753 -7.4971337 -0.7513728 2.4305067 -4.350046 1.4519577 -1.8037834 1.6917214 6.342857 3.3569343 -0.7731579 0.1680988 -1.075743 0.43475163 0.5078777 1.9555408 -0.9229512 0.5238589 -5.7231197 -3.3513064 0.3399379 -0.33607867 -2.8816867 1.8413157 0.450579 -3.3398676 1.2988378 3.3657224 4.373321 2.328246 1.3702182 -3.1588948 1.5359716 2.8743691 -5.9708314 0.9745648 -2.7659514 -1.0662205 -0.8845345 -5.271328 2.3962367 -4.8970737 -0.19347379 0.51964587 0.74114764 2.0160694 3.0736837 1.5718981 -1.456608 -0.3786489 5.7909193 8.159833 -3.446566 5.4709287 3.724348 -0.5656037 -2.901767 -4.9730563 -5.905425 -4.8512635 6.1243863 4.395275 -4.426873 -0.21596691 1.1052552 4.2984357 -1.5239501 2.1100419 0.8561067 6.3004413 -4.1683364 1.2873666 -3.1520987 0.6466014 -0.40481597 -0.56967175 1.666367	N-demethylindolmycin(1+) is an organic cation obtained by protonation at position 3 in the oxazole ring of N-demethylindolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a N-demethylindolmycin.
931	-1.6949875 3.1481159 -1.0965695 -1.2621185 1.1243216 -4.3851314 -4.606845 2.0535483 -3.9495804 1.9222803 2.591762 -1.9597701 0.78738606 2.7713842 2.764228 -1.4290226 0.7268935 0.8113697 -4.1305327 1.9410716 -2.787891 0.49639636 1.1300554 -2.864783 1.3624989 -1.0736973 -1.8315893 3.1968443 -0.9268739 -2.7098303 -1.573649 -1.1941643 1.4255993 0.4808007 -1.3378792 2.187919 2.3180923 0.37362134 -0.09472702 0.5106291 -1.960795 2.0681221 2.2672899 -1.8357682 -1.7945246 -1.6598271 5.0575128 -2.247951 -1.302265 0.74213654 3.8171933 0.45986038 1.4757915 0.7148199 -2.6712053 -1.1951531 -2.4326677 -3.3689153 -3.6093574 0.82618576 -0.39236662 0.75246716 -0.1765994 0.2889567 -0.9502797 1.6691625 -1.8612607 -0.430625 -1.2693088 1.4397113 -0.6735561 2.4579296 -0.5642491 1.0823052 -0.79388845 -0.3556643 -1.5000563 3.0359251 2.1011555 3.661344 2.317423 -1.0908377 1.3402047 -0.9457662 -2.4299963 -0.86372554 1.6090419 -2.501399 3.299699 -0.51381665 -0.38759854 -4.9842424 -0.5382041 0.8923491 0.5942215 0.6742717 -1.3080463 0.14827873 -4.694609 -0.20007369 -3.558245 -1.4898915 -1.5599583 -1.3771718 1.7452931 0.58558977 0.56810117 -3.5590398 1.5368971 -0.49753857 -0.8830509 -3.1058445 -2.5869274 -1.5656759 3.8982596 -2.2017236 2.599459 0.6413373 -0.13120684 2.6847196 -0.4181527 -0.48733813 -2.6344595 -0.65947294 5.1687846 -3.3263092 0.5759356 3.480638 1.0350302 -0.30558592 2.892763 0.7756732 -3.5315945 -0.14418319 2.4769764 2.1339207 -2.3886116 -4.3975964 -1.9582044 2.2945666 -0.9792094 0.28188688 -0.029274078 2.559634 6.013268 -2.2295997 -0.12300712 -0.04061783 -3.4533613 1.205329 6.668376 -4.4804597 -6.9365015 1.4695537 -1.337777 -0.056102812 0.35899663 -1.4537256 -0.14114085 -5.1206183 0.49035606 -1.2390757 -2.2548032 -1.2207555 2.9228284 -0.8363277 5.4127555 1.7024488 -1.4466897 -2.7420108 -0.48777863 -2.2803965 3.3024957 -0.12386298 3.1403756 -2.9501054 2.17981 -1.3280387 -4.646136 -0.62203044 5.920897 0.07345027 -3.139061 -0.31116086 2.3397627 1.2503546 -4.80405 1.2520009 -2.7048929 -0.14660247 4.676829 -2.552076 -0.7540057 -2.0415726 -3.774666 -1.8839004 2.5308042 0.28203848 -1.2854257 -0.6755533 1.1649216 -6.7981367 1.2619799 1.6796501 0.6487237 0.9607069 1.011977 -1.493691 4.2999015 2.2922244 -0.4227532 4.5458536 0.5402877 1.36485 3.0806215 0.9311194 -1.7992609 1.7187667 -0.7977864 -2.263533 1.878072 -5.4800944 -3.679933 -3.1835737 -4.0745697 0.9626685 3.881558 -0.6794858 0.9881206 -1.819693 1.4245496 5.768323 1.7255173 -0.8199771 -2.0276625 -0.50524384 -2.5156705 0.5910151 1.5469083 -1.030388 -0.40126288 -2.8289413 -2.1107726 0.009440241 -1.3115333 -1.3994833 1.8529204 -0.3121343 -3.6707892 2.1931558 0.65698916 3.9996872 2.803473 -1.7809918 -2.7387733 0.5056186 2.1777368 -1.8578441 0.06370412 -3.788507 -1.526078 -0.86600775 -3.5086038 2.3675103 -3.6373734 -1.3191361 -2.4131806 0.6487738 0.19764037 3.537417 1.5658848 -1.3246344 1.2445029 4.7820697 5.833174 -2.5212157 2.1331625 3.8313239 0.081337705 -0.4993446 -3.7754385 -5.058871 -2.805754 4.7387805 1.3469645 -1.3507428 3.6399739 -1.1707828 2.5269947 -0.5033875 0.9900525 1.2238836 3.0711396 -1.1928605 1.4169929 -1.7294858 0.6934846 0.16394183 0.39184225 2.268822	Naphthalene is an aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia. It has a role as a volatile oil component, a plant metabolite, an environmental contaminant, a carcinogenic agent, a mouse metabolite and an apoptosis inhibitor. It is an ortho-fused bicyclic arene and a member of naphthalenes.
7058168	4.387552 12.158876 2.1130805 0.54586375 2.7974408 -16.117157 1.2486638 9.572567 9.6906395 3.0572078 7.2605696 -6.4077396 -4.5942535 9.806555 1.2431672 -5.9232535 1.7085445 0.091200665 -17.238802 8.560138 -10.906856 -10.547922 -10.890378 -3.7478728 -9.409866 1.2793709 -1.6499554 6.829516 -3.8405032 -7.54731 -2.7917285 -1.7835459 2.8866918 5.737752 12.527091 3.0711389 3.0816236 7.035257 -1.9001613 -1.3001728 -7.607667 4.0250397 -1.4583348 -5.5438976 -7.6623178 2.556426 5.1984115 0.36419886 -1.8280511 0.7854812 14.521473 -3.6355336 6.875122 4.6579027 10.2083435 -4.9499836 -3.0191011 -4.119521 -9.153277 -3.3681974 3.627977 -3.3211133 2.9830413 4.5465097 -1.6317325 2.255659 3.3134475 2.3818839 5.136585 -3.9950678 2.7269216 5.0201693 -9.875116 3.651167 -0.8690912 -1.5349336 -12.9020815 6.710319 2.4106975 2.9122508 -2.5345428 -9.623259 -1.0703019 -0.4603016 -2.2807097 -1.1210481 11.069084 6.2255645 7.2012463 -4.1347547 -2.098193 -1.4824915 2.8921266 0.09957063 -7.1727242 1.0484699 10.525939 -1.4932723 3.8548377 -0.8376511 5.477677 4.343805 -10.5854645 -1.6331804 0.8721432 -2.0579243 2.8682165 -3.6462307 4.294121 10.044759 -9.509331 -3.8196044 -1.7362412 -0.44389504 13.57476 0.78540885 -1.0440669 -4.2174706 9.460507 4.790079 11.876437 -1.6532077 -18.186687 -1.3878263 6.683331 -14.123405 15.398134 10.08836 0.28791505 11.27948 4.482096 2.3855639 -11.276169 9.369828 17.450783 2.7993474 11.446431 0.2652986 11.959125 10.406306 1.6579733 -2.712308 0.82586277 6.6006045 17.559938 -6.384068 -0.2082589 16.600643 -9.120636 1.0143298 9.948989 3.620779 -16.6645 -3.4843216 0.6582134 4.827825 12.096596 9.983201 9.977402 -4.6184077 -6.6584115 2.8864853 -14.176312 -3.4574559 4.7270517 -8.958161 17.878603 4.0220284 -12.111399 -2.0274632 6.975135 7.848025 7.5738726 -5.8200316 -1.6774797 -4.0583363 12.930498 5.1329565 8.079698 2.1430626 -4.4934545 2.1273417 -6.4038043 -3.03432 2.0835426 -4.197598 1.1100988 -2.9749177 1.9498472 -3.9152958 7.2985992 7.7379413 3.348326 0.91843027 -6.413125 3.7561798 4.52788 -3.522511 -6.6885414 -0.47934765 -7.541035 -6.8760524 6.543984 11.182783 6.9737544 5.4655066 0.36557192 -1.7493513 7.42773 9.176476 1.7257271 -1.1510065 -3.9870656 2.6250174 -3.758357 2.7687073 0.2851973 3.955668 7.8143396 -1.8774192 -4.302799 -8.256014 -4.2889123 2.7006314 -5.0936184 -9.422687 -3.5513043 -3.1219 0.76242584 -3.5882638 -0.525265 6.9958367 1.6893339 1.2254386 -2.8249986 -3.3862405 10.027876 -3.743511 -3.607369 -3.8469028 3.4720263 -4.294449 -3.657804 -4.68336 8.654743 -0.80955535 2.3703933 -1.576475 0.40228593 -1.6082573 5.8864017 3.8175313 2.105702 1.3974863 1.5274395 7.5474205 -0.7316674 -11.172644 -4.0875945 0.10159625 -1.403063 -1.7771547 -0.37698588 -0.9407438 2.3263133 -4.379085 0.3914168 0.91620713 3.0974367 -2.130806 1.750925 3.912073 6.4386096 -3.6279378 12.971776 7.8240957 3.1863766 -9.670525 0.9554035 4.2804084 3.984451 -8.714139 -8.041943 -0.14185655 6.764187 -8.187914 -1.405678 -6.889855 4.6114264 0.05394423 4.619312 -0.9135207 10.42195 -5.5421343 3.61558 -6.0756946 -6.2750473 1.8935882 3.945272 6.326079	UTP(4-) is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of UTP; major species present at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UTP.
12315492	1.7839875 2.9261415 -2.597372 -2.3765242 -3.320184 -2.5355887 -3.9761512 0.7470722 -2.3630953 6.4223313 2.1756792 -3.5272183 1.5161003 5.7113576 1.8166047 -1.273533 2.9568682 -1.6326759 -5.3055077 0.22874591 -3.6495645 -3.4705234 -4.3175993 -3.0794847 -2.6445694 -0.3268307 0.8123331 9.078759 -0.49675938 -2.4974868 0.060249135 -0.7071475 -1.1003189 2.4751577 5.7238536 1.2243478 -0.6704093 2.1066916 -1.182744 -0.273271 0.84219635 -0.7143116 3.6028388 -3.193867 -2.2958586 -2.342898 1.1993079 -0.7748525 -0.20544931 3.565579 4.752648 -1.3961775 3.982465 2.4419436 1.7132576 0.7249942 0.23852167 -0.08380798 -0.5536545 -2.5582087 2.9767332 -3.8905778 -0.536235 5.3162913 -1.2127123 1.8648555 2.2211382 0.6183437 2.133042 -1.302733 1.0558234 3.279798 -4.692713 -0.7787495 0.647406 -0.9842217 -2.1571546 4.1568294 2.854122 0.95120686 -2.7335656 0.2732521 -0.4157389 4.254034 2.6449494 -3.3972616 2.2974265 -2.9183369 6.4440093 -2.066299 0.1541082 -0.18881132 1.5371155 0.2368557 -1.365827 1.8758618 -0.3903475 0.19962874 -1.0439411 -1.013154 1.4095377 -2.916994 -4.54109 -1.031345 0.7861532 1.5734978 -2.2216861 -1.3895707 -0.20594425 2.8401241 -2.6830385 -1.3875251 -3.4431036 -0.41737288 0.83367246 -2.636678 -0.7794272 0.7073597 3.941555 4.6950846 2.3868406 1.1554849 1.3611758 0.95505613 2.3559713 -6.901603 4.9204044 3.7714753 -2.0447912 3.7513974 4.9070554 0.2917127 -6.440058 1.3377485 4.208143 -0.29178822 0.31691307 3.5869102 6.3459983 3.4120712 -3.5819123 -1.4199902 -0.6037977 4.297644 2.2178326 -6.5663443 -1.9388461 1.1534157 -5.507574 0.39235353 -2.8519444 -3.0402064 -7.483568 4.180984 2.6409552 -2.5767026 2.1515841 4.7169585 4.1103745 -2.3384163 -3.9275694 1.5852338 -2.0237703 -5.335979 -1.5276954 -0.7137453 1.6934477 3.0398521 -3.2299416 -0.18358809 -1.2349479 4.630171 -0.1243397 1.4681075 -1.2752942 -3.0919123 2.942184 4.561579 -2.422788 -1.6088321 1.9833539 2.9219615 -2.5570753 -0.9654064 4.340577 0.063262686 -4.747084 0.9245875 1.7039734 2.614279 3.146882 4.830213 1.4498359 -2.7929327 -0.31332994 0.4504105 5.0485873 1.7613544 2.1297011 3.4118726 1.1313319 -1.731455 2.5353105 3.296598 0.25953668 0.2521627 2.2461684 -3.4415083 2.0108495 1.1456578 -1.476896 1.5321469 -0.7868585 -4.1507883 1.5998374 0.43574178 0.44848764 -1.6010752 1.868264 -1.7718973 1.3673004 0.120394915 -2.409354 1.1580855 -5.1655746 0.26115346 -2.225695 0.43620265 -1.4815832 2.869746 1.3915362 1.4150287 1.4763782 -3.5159667 2.6571176 0.65307105 2.517249 -1.8784049 -1.2148042 -5.4992 -2.5383744 0.40073 -0.4654284 -0.70946515 -2.7496784 0.5074074 -0.4135597 0.09631576 -3.7501247 -0.54416764 1.737991 1.8412669 0.25393355 2.3094938 1.5774366 0.87205637 3.7701583 -1.9724791 -0.6783469 0.043744862 -2.7637107 -1.1582415 -3.7992961 -0.73659813 -3.870576 1.5131706 1.8728005 -0.3091502 2.1644423 0.9317451 -2.3545053 -1.9415358 -1.9359562 2.6157303 2.03927 -1.6428934 1.1519142 2.3855956 1.32806 -2.9257245 -7.3985014 1.1943104 -2.4972029 1.4473245 2.676696 -2.6332798 -4.07387 -0.34056476 4.161533 3.0499148 1.5438458 1.369343 5.2544713 -0.38838565 -2.0494845 -5.942269 2.0130582 -0.3355939 -1.5049366 3.156174	Beta-sesquiphellandrene is a sesquiterpene that is cyclohexene in which the hydrogens at position 6 are replaced by a methylidene group and in which the pro-R hydrogen at position 3 is replaced by a (2S)-6-methylhept-5-en-2-yl group. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.
45266740	0.03330465 5.682113 2.9740272 -2.0151076 -1.0120939 -13.8249855 1.6661133 2.593841 6.0287743 3.2912288 4.4438133 -3.934147 -3.5313144 1.6787329 0.48230323 -3.3462727 0.43377066 -4.6071553 -13.183096 6.60724 -8.13661 -11.023992 -8.445153 -4.7901025 -6.915192 1.5300984 2.4645565 5.531351 -0.8466143 -5.9157667 -0.093100555 -3.7530732 1.1284975 5.805687 10.060857 2.1156173 -1.5566666 6.8568063 0.5054549 2.7136588 -6.5239635 2.8055124 -2.0154734 -1.8253901 -4.32977 0.52349603 1.9934682 2.0083532 -2.4275923 8.136759 9.7045145 -2.131574 6.828743 3.5139532 10.969739 -1.770332 -0.43964034 3.6150067 -4.836252 -2.4472506 3.678128 -4.3738995 2.29695 4.6778183 -3.6769223 2.9057186 5.4668775 1.6800524 2.544853 -4.0359616 1.1133837 4.5098815 -9.8799305 1.0642546 -2.5433128 -2.5280905 -12.176922 4.089963 0.45590308 2.8212085 -6.347598 -6.0875945 -4.56989 0.488089 2.0832622 -3.0888424 5.243471 4.894681 6.1829076 -0.07505701 -2.967972 0.13995509 0.099344075 3.4429822 -4.84525 0.6654743 8.556373 -0.17842233 0.28531992 -1.5164802 7.306162 0.6754291 -8.010423 -1.8554052 0.51593435 -1.230207 -1.4386338 -2.0589147 1.8833214 5.4393754 -6.2326207 -0.52048856 -1.232382 0.59540564 9.018036 -3.0472913 -0.9610029 1.2383457 6.589159 4.3421025 7.5282674 -0.011880189 -9.170328 -2.2904263 4.739052 -11.613412 12.894555 8.417037 -4.43222 5.604149 3.3223875 2.9018939 -9.990006 10.528031 11.874929 2.3603954 4.426313 -2.2658534 12.746479 6.7135224 -2.037997 -1.0787185 0.072917014 5.2023826 13.960935 -7.8629375 -1.8333273 11.448672 -6.2977943 0.24396537 4.4288387 2.648422 -9.197916 0.5938836 2.3116949 2.4825096 10.706782 6.64185 11.30094 -2.6479661 -11.183161 1.9575477 -7.0397053 -3.1308455 2.927615 -5.519268 14.794779 5.455557 -10.479444 0.6613773 5.26441 8.332381 5.2629313 -0.7548657 -1.7969917 -2.8678467 11.068698 9.0409775 0.760061 -4.1848555 -3.0146523 1.9847937 -6.269761 0.24349242 0.7674386 -1.5733085 -0.076014 -2.424361 3.1270256 0.9349452 5.7232494 6.27066 3.0440948 1.5771031 -1.7588925 2.2522573 3.028105 1.0079739 -1.0588392 0.15862432 -5.1148057 -1.893888 4.5625005 9.58765 2.9350674 1.1222949 1.7153409 1.0890987 2.8473997 5.9171443 0.38824886 -3.7661252 -4.6199293 -0.5970214 -2.7715123 4.425643 -2.5262766 0.48704135 5.8904595 -0.40647137 -1.9640101 -0.37326685 -3.822914 5.63956 -4.992407 -5.974178 -4.0440884 1.675365 -0.7025292 3.357409 -0.44700587 4.6936765 -1.3054254 0.039925694 0.48152646 -0.331625 6.8559713 -2.6831715 -6.0074377 -2.463279 0.91462594 1.3381052 -0.12865943 -3.837727 6.6432853 -0.10056487 0.36830357 -1.8329148 -1.6947397 -1.4673827 3.340953 2.1780753 -1.7626456 2.873492 0.70412624 4.5405936 0.49560827 -8.576466 -1.525518 2.235808 -1.204549 -2.7271104 1.6408534 -1.5711696 2.4927766 -1.1166844 2.3052275 3.143879 6.0518866 -3.1769323 1.0261183 1.1454555 4.944664 0.32057762 10.460933 6.7857428 0.9264299 -6.418621 2.501626 3.8967857 0.25431496 -3.0104616 -2.2154717 0.81106615 6.485812 -5.5295563 -1.3991879 -2.8773515 5.0059943 0.5684946 8.178099 -2.9424658 9.352027 -4.619404 1.6927519 -9.351312 -5.2613244 0.2803271 5.717414 3.4357474	N-acetylmuramate 6-phosphate is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetylmuramic acid 6-phosphate. It is an organophosphate oxoanion, a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a N-acetylmuramic acid 6-phosphate.
121232669	5.2101583 8.306006 2.6447828 -8.168011 -1.9456394 -8.554173 -5.4919305 4.089284 -9.632464 8.271021 12.475896 -6.997313 5.580977 0.919483 1.7985367 -6.320409 4.7095876 5.803071 -13.467253 4.5276136 -5.2158346 -5.6585774 -2.2158253 -12.26639 -5.896331 7.806843 6.3728294 13.909208 -6.7755766 -8.538304 -2.4821134 -7.0553145 -3.3963752 6.7681766 13.070553 8.6565075 -0.12688135 10.404765 -0.21678562 8.6954155 0.16990387 -8.926883 -0.5475577 -0.88779366 -9.928256 3.3834643 -0.76253617 1.1668909 -3.7736008 3.4375741 9.135645 6.00203 7.279209 6.9194393 3.4626536 -5.4204273 -0.3399374 0.8635289 1.1270796 -5.531706 0.95774525 -8.659204 -0.6334078 10.698385 3.0366611 0.16728231 3.0639653 -0.023640849 6.2271204 -9.499454 6.059969 0.11092706 -7.752348 2.3226893 -2.7715425 2.2852457 -6.4293137 7.3324666 2.9374158 4.1028104 -5.875046 -2.4350364 0.7607506 11.0210085 2.9059942 -2.0712917 -3.04968 1.296322 10.122118 -6.445628 2.9362545 4.3168426 7.567546 -0.61801153 -2.340992 0.54330397 0.33861372 -0.2780076 0.99319804 3.2723038 5.18237 1.646888 -6.8755894 -2.8112843 -7.2068667 5.473218 -2.3389947 -0.5703186 4.8262258 8.9343815 -7.74736 0.25549394 -12.668933 -4.2844577 -0.39105892 1.5618027 -6.520911 6.351413 5.6481805 10.671651 15.13955 -0.64849377 2.2527776 0.88429284 8.570791 -19.835484 10.323483 13.663666 -4.656071 10.380689 11.548099 -6.80162 -4.7292013 3.4976368 8.704998 -5.9729676 2.2601755 0.50209993 15.163679 3.7825425 -3.4092445 0.090588495 4.466296 7.359683 10.428953 -16.441402 -3.854831 9.581567 -7.7967505 -1.2719011 -0.42642456 -1.841073 -9.953663 2.4749658 -1.5587679 1.0991143 1.7669711 10.086201 15.357536 -2.7701247 -13.886611 7.1473703 -1.5511315 -7.129553 9.155475 -1.5434824 4.0911818 10.8760805 -5.580701 5.9600163 -0.37532917 9.497517 -1.2585194 3.9322891 -1.6949478 2.176377 14.733258 5.534939 -8.031858 -8.182219 4.2178235 2.4156926 -7.654143 0.5825157 7.523517 4.1127005 -6.0040917 -1.2707835 4.46506 8.313724 4.7405586 13.460261 1.4326756 -3.7177587 1.3184491 6.5480247 7.7687364 4.9530983 6.6485915 0.9804247 -2.0434868 1.254806 3.3997962 1.3740966 3.274291 -5.4037776 1.7143052 -3.9134765 4.322166 -1.5294319 -3.1189013 2.4215596 6.3703713 -9.796852 4.7592807 -3.597506 -2.4103417 -7.4459524 6.7142906 -3.1525939 -2.4048247 10.505211 -5.8795786 5.1540003 -16.458511 4.0045447 -7.279312 0.9235269 -6.0610576 6.011972 4.3723607 2.268888 -2.6054 -6.344057 4.342478 -1.0627251 10.014635 -4.6528006 -7.401742 -6.96549 -1.1350572 -1.4914099 1.0663472 -4.356376 1.1690643 4.5901923 -2.3323393 -0.6728079 -5.032551 10.648554 10.778331 2.6821897 -0.9256339 2.5708992 2.4932528 -5.375376 11.539476 -2.6408029 -8.253115 -5.8817525 5.7124963 -8.068912 -3.0493743 -3.820556 3.1984353 3.3619971 8.146154 -2.2557774 9.966248 -4.168718 -6.391785 -1.3755162 2.782955 4.4097643 0.7579487 11.251866 -0.6471926 1.6971296 5.6764784 -5.379306 -8.680122 6.414028 -4.719643 0.8169763 9.761496 6.790541 1.1601835 -3.121824 8.949358 5.706926 9.241123 1.9938717 6.1181235 -1.3052306 2.3389294 -3.2466006 2.2643373 2.8416445 4.885248 3.0344422	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinate is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine.
145864724	-2.7047048 1.8749287 -1.6603686 -2.567976 -1.394112 -6.119063 -6.0593176 2.8340547 1.3809525 0.941121 7.475387 -8.917292 -0.24343516 12.611167 6.765581 -1.9197979 5.5216837 -1.0056528 -11.829872 4.3150625 -3.789085 -5.215774 1.0920876 -4.422428 1.0727407 -0.3386065 -1.7528101 7.3695226 -3.271236 -3.4776006 -0.23871523 -1.2440889 4.9014935 4.262823 0.89107007 4.3353233 -0.37427777 2.1807482 1.9683144 -1.100877 -0.5681404 1.0509259 -2.4147122 -7.8765984 4.0368376 -1.4718792 8.108553 -4.6105175 2.2973468 6.1297107 6.0615654 -2.4422202 2.8474524 4.949114 -0.37571633 1.5449324 -5.8344574 -5.0017033 -4.004978 -1.0809852 -2.1908782 -2.401269 -3.1237214 0.26815405 -1.0689697 -1.4575195 1.7630827 3.7789488 -0.52929336 3.5177472 3.802535 -1.6792365 -1.4203079 -0.1351431 -3.5545318 -3.6625493 -6.844067 9.578886 8.371714 7.7465224 0.73797894 -4.513924 0.29198527 0.17832717 1.4971039 -0.5289133 -1.6850262 -1.9671502 8.497353 -4.141158 -2.2407355 -4.587654 -0.3860004 -1.0813085 2.1995356 1.5500329 2.5494874 1.0936514 -3.2069435 0.9067074 -1.7253497 -8.122428 -6.421626 -1.0070729 3.6338718 1.1020308 0.9957458 -5.511514 2.7220213 -1.1098524 -4.485382 -0.11344142 -2.1708028 -0.60639584 7.4506574 -2.9119666 0.46310836 -2.085081 3.540896 6.652946 5.3092136 -0.31991255 -3.919859 -3.289388 6.9350123 -6.778116 5.38178 4.7136836 -4.725052 1.7018113 2.7413626 1.6160197 -7.443876 0.83704376 10.130375 6.0134754 -1.2112807 -3.7334912 3.319844 9.272764 -3.7843356 -3.6111543 -3.8705807 4.779002 9.328105 -5.2348046 -0.98312896 0.672401 -4.9440813 -0.53806 7.165195 -2.4031956 -14.194005 1.9319105 -3.4648304 1.6802179 5.4486322 0.9722246 -0.6540376 -7.098774 -2.825383 0.6754171 -1.9589959 -2.975302 10.45127 -4.285001 8.032299 4.896904 -3.1591983 -3.6018956 0.59654266 2.3818035 5.276884 -2.8222883 1.5380952 -1.2496792 4.3255506 1.9924238 -2.241136 2.9078066 4.0891185 -1.3813369 -7.8207426 -3.3463628 2.123291 -2.8065515 -6.4412913 4.8397255 0.117668025 1.5434942 4.001541 -1.0964223 0.2235137 1.2702613 -6.3734927 -2.217869 2.0191064 -3.3444233 -2.1858392 -2.0880432 1.3304065 -6.801051 0.95922613 3.0548096 -2.1952674 0.6771558 -0.90822405 -2.6923647 4.1296773 2.5865843 -3.215592 5.901632 -0.096730925 0.7046035 3.7744274 0.92887056 0.037911393 6.1189303 -1.7687633 -2.402385 1.633326 -8.166356 -5.613328 -2.53046 -4.553278 -1.6687081 8.717836 -4.2140594 2.7897491 -6.5628276 3.9264035 9.603316 2.7580905 -2.945865 -3.2859094 -1.1833851 -1.8434747 1.1138117 1.2633091 -1.8661214 1.0614631 -6.278413 -5.3615036 -0.41123438 1.5708528 -1.5139166 4.9368267 0.96285415 -2.9713154 0.55336666 0.48623076 4.7032185 5.3615856 -0.49396154 -4.283874 -0.852384 2.5082297 -4.3331933 2.4856756 -7.5264 0.5938122 -5.1080422 -3.8347213 5.4477525 -7.302693 1.2814165 -2.2250655 0.39827088 0.11006237 5.187052 4.6035175 -3.8191369 0.7221102 10.679423 8.994472 -2.1844091 5.4334264 5.13882 2.744955 -1.7658187 -8.9062605 -6.14804 -5.7919493 6.5093527 5.864364 -4.8957496 2.6681192 0.10516144 6.987006 1.6104925 0.6043748 1.1850637 6.9109716 -2.9542086 2.851555 -3.5431447 1.1987352 -0.6671876 1.8806658 4.106087	Rubrofusarin(1-) is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin. It is the major microspecies at pH 7.3. It is a conjugate base of a rubrofusarin.
24892784	1.2415771 3.2402518 -0.51387465 -4.8376555 -5.0912843 -5.803007 0.29443154 3.0051875 -1.5691806 6.4153976 7.3723087 -5.009278 3.3840728 4.0723495 1.9043893 -4.265622 6.318669 -0.8255329 -11.267166 1.6326543 -3.2669563 -5.982146 -3.349136 -7.7292156 -6.892193 -0.74865437 2.9782624 12.781341 -3.757831 -4.6630774 -1.3851091 -0.090122625 2.6383824 5.9343576 7.7291484 4.886708 0.9901114 4.531453 0.12969053 2.1670847 0.63852525 0.6165159 -1.1221716 -6.6162806 -6.25708 0.9434077 2.3359592 -0.43126512 -1.4275602 4.102378 7.0606647 -2.1385787 5.2506733 5.129672 5.6685596 1.4451854 -0.26549283 -1.6982911 -2.061501 -5.8000946 2.9775143 -6.4178357 3.4644196 11.039455 -3.0585165 2.0250807 3.0413275 -0.47059482 6.356527 -0.06671943 1.1891168 6.1587796 -10.237928 3.7203815 -1.408546 0.21216789 -7.919516 4.329623 2.5751889 1.1630261 -4.445981 -1.2196625 -1.820992 4.0533705 2.1072698 -2.592127 2.2291713 -0.2354082 7.9650173 -1.2536883 -2.0468712 0.21650624 5.540383 2.6538248 -0.7088214 2.2965193 6.3478208 0.34516177 3.0743725 0.0012694746 4.836633 0.8197851 -4.388682 -4.1501007 -3.4304538 1.606382 -2.4905665 -0.63773155 4.4957004 7.3180256 -5.139395 -1.8413987 -8.682065 -1.9715781 -0.43062147 -1.4287349 -2.2338436 2.2208393 3.225732 6.2658973 5.5973415 1.3325324 -1.0391111 1.0367744 0.10536159 -10.69672 8.652025 7.5436196 -1.9120802 7.736928 4.971327 -1.3579264 -8.475377 6.034415 7.1763597 -1.1447313 1.6681511 2.9409273 13.670158 5.0910735 -5.7567053 0.13169411 -0.9190122 5.8538656 8.712384 -17.090874 -3.714719 5.9894524 -7.6861763 2.8721366 -0.65919507 -1.1540632 -11.733444 5.729113 1.1465429 1.1600832 4.838506 8.651876 11.577963 -5.206146 -8.676575 3.1288161 -4.291013 -6.000569 0.9870273 -1.723651 8.3934765 8.667685 -7.4679255 0.38422036 4.440953 9.889576 0.87319577 2.8100138 -2.2872846 -3.9184499 11.10269 7.826017 -3.8595378 -3.9515517 2.1922052 -1.9938995 -5.875142 0.5260881 5.475487 1.3637888 -3.2846873 1.3927253 0.802768 1.6151235 2.4786432 8.556061 4.758462 -4.217197 2.298981 3.4574406 6.700569 -1.3358072 0.14002293 2.0384755 -3.3312879 0.35145092 5.623471 5.4561973 -0.7233283 -0.75742877 1.1936285 -0.5373834 4.1582355 3.4329047 -0.5478008 2.0163038 -0.72806 -4.380262 3.1024072 0.5679884 -1.9546489 2.3404691 8.224356 1.2993922 0.142426 2.646276 -4.4924126 3.9900563 -9.631588 0.3479889 -2.283235 4.6436496 -1.1569754 1.7883085 2.864977 5.543918 -4.393649 -2.5765476 1.2898868 0.06496718 3.2019277 -3.4472456 -4.11029 -5.480042 -0.08389488 3.7746644 0.47630668 -3.0486495 1.188591 1.5813117 -1.6925807 -1.4199572 -3.3661516 2.0740902 3.1591198 1.8496746 1.5246224 2.1073027 -0.17360136 -0.18674746 1.8306096 -5.1545863 -1.4585359 0.2713049 -2.0549765 -4.8132954 -2.528297 -0.3604294 2.3066792 2.3201814 4.105141 0.056992643 3.833508 -3.452724 -2.4986777 -1.7146876 4.5080924 0.850716 4.776892 4.0945063 -2.465085 -0.955218 1.5371602 -0.09896986 -7.164434 3.1200113 -7.6949177 -0.027689695 5.227707 -2.928841 -0.48146105 -1.8131673 6.180237 3.3005276 8.074782 0.28716943 6.780685 -2.7227964 -1.3121713 -8.126577 -0.21520889 5.0022297 4.842956 3.6875596	(10S)-Juvenile hormone III diol phosphate is a sesquiterpenoid, a methyl ester, a tertiary alcohol, an enoate ester and a phosphate monoester.
91666370	5.9610715 11.585546 3.7974224 -12.233005 5.7363687 -9.888192 -3.985416 12.572566 -7.4775496 6.892242 10.898224 -13.778462 2.3918457 -6.907447 -2.8483324 -8.115006 -1.4519799 9.331383 -18.411705 1.15085 -11.924491 -8.928232 -1.6650832 -23.467546 -6.4816017 13.309157 2.068827 14.573939 -11.862558 -11.303094 1.1111262 -8.630055 -2.3688414 11.894431 12.528955 10.518911 -7.439972 26.706795 -4.5106077 11.995141 -6.496153 -13.187196 -2.4199355 -6.3419995 -19.243036 -0.37846464 -3.2540865 5.791737 -1.361237 11.775345 14.7158165 6.432619 10.466348 10.3961315 10.599262 -13.400615 4.004619 -2.511172 -0.69831914 -7.2852354 -2.7155073 -19.028637 5.431046 22.71572 9.930985 0.55720615 0.29956597 -4.2149243 7.6485987 -0.76419955 -0.6561325 -1.395548 -11.008714 11.998698 -3.8849392 1.4199941 -4.492948 10.606305 2.45704 3.8371067 -12.838004 -5.201981 -0.0023525245 11.066922 3.5024774 -1.2383493 8.061994 7.8704076 23.083527 -11.022658 3.409104 11.564765 10.095061 -0.7048344 0.36082277 -1.3808329 6.4669533 -3.0516176 11.241913 13.219148 11.367221 10.191261 -9.579557 -1.7363064 -15.679819 7.4091 3.5821834 1.1402289 5.787119 19.022587 -9.99853 7.7940993 -15.309767 -1.5479447 4.85466 -0.8133335 -3.7248662 6.0494585 9.874967 15.829759 20.669062 6.2973557 -16.614346 -1.5919275 7.4903193 -26.01571 15.408598 19.05756 2.889088 14.315633 21.227816 -11.193791 -8.920332 10.697123 15.051419 -4.2975454 8.38722 6.00108 26.15895 1.0975136 -11.222593 1.0184119 -1.013143 10.092175 21.99978 -28.072165 -7.905281 22.397768 -16.450447 4.3517756 8.639379 0.91830844 -12.769953 5.1283607 -10.86619 7.767151 14.334262 21.634058 27.789284 -3.406139 -19.855993 2.5715432 -14.139512 -13.023272 15.426704 -0.3367723 14.536476 16.29438 -11.896452 12.535821 9.065623 17.013866 -0.86951345 0.44352478 -5.1764455 -2.7788868 27.060738 10.84035 -20.65756 -23.429005 2.5609887 2.1135976 -9.428348 3.2447102 14.238105 9.070826 -1.9794652 1.3870944 8.785637 14.733835 5.106896 23.925022 -4.495574 -1.0849301 -2.1057734 2.4113898 2.8054547 12.0724125 6.5181193 2.1575384 -15.244167 -3.7973163 7.9012613 9.676287 3.1569426 -12.466348 1.2423189 1.5828295 0.41195005 4.8956676 -6.6781263 -2.5009854 8.793194 -15.56696 -0.23230219 0.49667436 -13.899 -1.6677415 17.8387 -5.3806815 -6.561103 10.287924 -9.974274 9.447645 -32.395954 2.1245718 -9.260699 2.7063947 -10.809475 11.651156 -0.059773594 5.453434 -11.6923895 -10.082602 1.4067873 1.5137116 21.963562 0.3933419 -8.105551 1.4608817 0.95049536 -3.8976316 6.953682 -6.1475935 9.0240965 4.361551 4.367977 -5.7186093 -5.6225357 12.9628105 11.841075 -1.1332779 -0.5946178 2.1852465 0.82516026 -4.5271816 10.529069 -15.945416 -11.560501 -7.517134 3.593592 -11.429646 -1.1578648 -9.076237 12.635683 -1.77981 1.5663384 -10.689534 13.930951 -7.765867 -8.549893 -4.830424 5.1973715 1.6154232 5.6779733 20.113289 -8.8923025 -12.328922 12.394346 -5.5141068 -7.058589 -3.632325 -6.9392037 -4.5162573 17.046507 4.5199823 4.161808 -2.0702345 11.924466 7.126987 16.62731 2.270857 12.108768 -1.1399697 7.6121483 -14.531135 7.6287475 0.4848894 9.0348015 11.13246	N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-).
440156	0.8088971 4.7589135 0.0070493743 -0.48313966 -0.113817684 -3.9212384 0.28613725 1.9097434 0.7057603 1.39457 2.7491493 -2.40503 -0.5893104 2.026068 0.08893876 -0.07647172 0.56006765 -0.31053022 -5.765772 2.873934 -3.1440618 -3.4065313 -3.0584505 -1.4561859 -3.3305645 0.3531206 -0.21192017 2.5908484 -1.1491843 -1.7911326 0.08459023 -0.016982026 -0.5825247 2.0803921 3.762007 2.0863664 0.025938606 2.6280785 -1.2361549 -0.6362204 -1.7624625 0.5483335 -1.7513825 -2.4073908 -3.2709866 0.43868387 1.7573628 -0.018624391 0.02637425 1.2807477 3.438805 0.24060167 1.61258 1.4680215 2.708244 -0.82457685 0.5262493 0.32824135 -1.8791234 -2.9647667 0.3459118 -3.349873 3.1765487 4.8201523 -0.46475574 0.4104812 1.3685598 -0.35554186 1.432369 0.7357712 0.015457556 2.5560005 -3.8668861 1.2477272 -0.12560296 0.46787047 -2.8086207 2.393569 0.5268231 1.8301301 -0.67114395 -0.737532 -0.53470826 0.6799675 -0.579306 -1.3461972 3.2388403 1.1443034 4.1951656 -1.4436989 -1.4501371 -0.89641577 1.2128978 -0.737494 -1.1086526 1.7244211 2.8905146 -0.38198853 1.4650562 0.619541 3.0744734 1.194687 -2.7369986 -1.3704551 -0.8947956 -1.3453902 -0.2924303 0.70689684 0.87200046 2.162472 -2.2451396 -2.3403919 -1.7626494 0.018322587 1.9092878 -0.30537614 -1.4925642 0.091926366 1.3122658 1.3702164 2.2393343 1.1556906 -5.230077 0.7892183 0.88498205 -2.5743682 3.7761917 3.6411483 -1.2343906 2.3270917 2.4836051 0.79563767 -3.238462 2.2420974 4.381837 -0.7218909 2.0719175 0.45790696 4.8810296 1.5814507 -0.7189059 -0.16533875 -1.3317394 1.8370934 4.404369 -4.4273896 -0.78023356 4.2150707 -3.0879848 1.2946036 2.4075856 0.0050679445 -5.0351415 0.87720954 -0.4606382 1.5732642 3.2917597 4.1588225 3.8471785 -1.8946294 -2.19236 0.5800171 -3.1863856 -1.4991423 1.2214028 -1.3311521 4.849572 0.65091914 -2.015615 0.12251471 1.5551656 3.6895537 1.9092436 -1.1834676 -1.6139708 -0.94247806 4.8677464 2.0475907 0.24248219 -1.4785749 -0.9546907 -0.29386324 -1.9959513 0.09016445 2.5437613 0.8660654 1.2221285 -0.24297227 0.9026588 0.5188725 1.4451461 3.6150033 1.2556231 -1.5963335 0.15904564 1.3460114 1.9168764 0.3914795 -1.704252 -0.4467557 -2.2919395 -0.5048812 2.8942056 2.2232406 1.5017056 0.79368806 -0.12417075 0.070536315 1.4924558 2.281604 1.2628435 -0.5063906 -1.027955 -0.3003911 -0.71090317 1.08575 -0.8977572 2.2330368 3.9210541 -0.45090473 -2.262014 -0.698047 -0.21394083 2.2639554 -2.6947699 -1.8628619 -1.6628984 1.212 -1.0748482 0.40064153 0.7984774 2.273886 -1.2887238 -0.059386313 0.042896718 -1.5455617 2.3669603 -0.92018443 -1.5700535 -1.579483 -0.29420385 1.0106616 0.8537245 -1.0977349 3.6194212 -0.09565343 -2.0758743 -1.0364985 0.6636421 -0.0020055398 1.4057834 0.4732315 0.15010509 0.70669454 0.15267599 0.13613123 0.35262948 -3.0800083 -0.714935 1.2683125 0.07888104 -0.94981146 -0.12557921 -0.37304354 1.9690754 -0.3737775 2.2917488 -1.2842662 1.0241718 -2.1553364 0.44337106 0.6740376 0.5153798 -2.8349562 3.955664 3.6627913 -0.5402464 -3.6228373 0.51154363 0.05317293 1.0335889 -1.363049 -1.9283772 0.62342876 2.506766 -2.211233 0.22676145 -0.27634797 1.6671151 -0.22627522 1.816328 -1.7418128 2.4959366 -2.6501808 -0.043666944 -2.4184093 -2.4218202 1.3524098 1.8314488 2.0817037	2-hydroxypropyl dihydrogen phosphate is a hydroxyalkyl phosphate consisting of propane-1,2-diol having a phosphate group at the 1-position. It derives from a propane-1,2-diol. It is a conjugate acid of a 2-hydroxypropyl phosphate(2-).
86289482	0.2777322 2.048822 0.5233692 -4.121387 -0.6063422 -4.94006 -2.3890696 2.3858128 -1.6405495 1.8252035 6.003287 -5.51945 1.0379397 3.7783785 0.9961583 -1.556563 -0.45386815 0.24567083 -5.0393405 1.8123636 -4.987192 -3.929575 -2.2046626 -4.3954377 1.044303 1.4311479 1.0384805 3.726334 -1.4596982 -3.1030865 -0.55818295 -3.3668149 1.2799575 2.3117874 0.82901525 2.5172982 0.6360225 1.9190338 0.7914523 2.595673 -1.8837264 -1.7370427 1.1949382 -2.9915752 -1.4024483 0.20699976 3.8465588 -0.83688676 -0.8802875 4.186606 5.095195 -0.14503059 1.5780613 2.9407523 0.44177103 -0.50115216 -0.49843222 -2.7442482 -2.294571 0.55411744 -1.3134305 -0.85606325 -0.15103646 0.6062099 -2.079223 1.259009 0.58889735 0.20889688 0.4358936 1.0073835 1.274011 1.606275 -1.5811551 -1.0778027 -2.6747491 -1.0522856 -3.129446 1.7792279 2.5565138 4.4509115 -0.30737957 -2.9126606 0.55455077 0.3083077 0.6725099 -1.5571824 1.3796189 1.4160436 1.9019955 0.040091783 -0.8650563 -0.9688259 -1.136096 -0.043130826 -1.3680949 1.7849939 0.88018507 0.9385705 -4.3440557 -0.23942849 0.46674186 -2.6231654 -4.1501193 -2.0238519 1.6707472 -0.604479 0.29422587 -3.2221081 0.95979667 0.5344788 -2.1874814 -2.643124 -2.2792037 -0.33957994 4.3676515 -1.8687408 3.289561 -0.38091105 2.1837125 2.5733678 2.7966104 -0.38783973 -3.984511 -1.6793115 3.0705042 -4.3669786 3.4981031 4.83076 0.05819157 -0.102200106 4.0115337 0.9918023 -5.051215 0.3237067 3.5722647 2.26103 0.12868361 -2.0463095 4.814613 1.8228695 -1.48543 -0.9973305 0.19414574 4.143338 6.6175923 -5.035444 0.48474675 1.9282039 -2.978653 1.4802806 3.0101693 -0.4675976 -8.039444 -0.41645795 -0.49196377 0.57658494 3.7914875 1.7398902 0.08489033 -2.5082126 -2.650311 0.94860804 -1.3389195 -3.886348 3.4057562 -4.3953185 5.57671 2.2259808 -2.7395134 0.4553566 -0.5118056 1.949652 2.7932916 -1.6092857 1.1472261 -2.2809622 4.9722824 1.6425383 -2.4997623 -2.942589 5.482443 0.25400406 -4.1891136 -0.44845542 2.1669376 -0.8533834 -4.2766647 1.8953078 0.2680978 2.4336996 4.643499 3.084095 -0.33879527 -1.9575379 -5.278882 0.31100327 -0.18766606 0.008454561 0.40957674 -1.0166104 -2.1236098 -3.4122381 0.7659261 1.8116212 -0.574592 -0.06346312 0.9052468 -0.9737443 3.4981112 2.6653666 -1.371996 2.4515698 -0.010190025 0.8103131 1.8402613 0.36583373 -3.2667854 1.7123603 0.79662395 -1.5491143 1.2329459 -2.0101104 -3.7220964 -0.018423602 -5.5820875 -0.6819695 2.8907595 -1.6523491 -1.9939917 -0.55038494 0.9901314 6.3349233 -0.86871636 -2.3113885 0.21238543 -0.6473361 0.2570684 0.14825608 0.98061836 0.78520036 2.4041946 -1.9132081 -1.9891515 -0.7857409 0.827837 -3.0302014 -0.031053104 1.6525254 -3.716359 2.3404417 1.6045612 4.329248 1.1912382 1.6120212 -2.5132265 0.019824237 2.363171 -4.5013943 1.9130573 -2.9436424 0.86031187 -2.1366189 -1.2033573 1.4073993 -3.0399802 1.2120688 1.1412623 0.27538067 2.6901813 1.6717687 0.08532569 -0.06847734 1.0540782 5.1853247 6.01799 -3.3241913 3.1127844 2.950509 -1.299285 -1.1495614 -3.9522436 -3.589863 -4.383284 2.6431954 4.497348 -2.01878 1.2007666 0.867822 4.035986 0.2583091 4.238996 1.4974006 3.4465528 -3.313512 -0.27261975 -3.5130172 0.15162885 -0.16604751 1.9198514 1.9612547	3-methyl-L-tyrosine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-methyl-L-tyrosine.
637568	0.7891896 1.8984973 0.4667422 -2.7253528 -2.0821426 -4.8678184 -2.1555383 -1.4768142 -1.2806389 1.4178689 5.6964912 -2.5992281 2.5787036 1.5452042 0.8436199 -1.2944336 2.6525648 -0.71334517 -4.6388583 3.7122345 0.23839444 -1.8314533 0.7020569 -3.125022 -2.8914301 -1.6817899 1.894612 4.509574 -1.1374985 -2.3737528 -0.2704937 -1.4152433 -0.9010259 2.8587286 3.1984444 1.9414552 -0.3947256 2.4276314 2.1213982 1.6360683 0.60303843 2.3756723 -0.9047857 -2.0508459 0.09285 -1.8236556 -0.7993615 -1.0503998 -0.051905736 1.8286537 3.2518985 -0.38764766 -0.52937317 1.851694 0.8710879 0.4490096 -0.19171162 -0.09502129 -0.48213017 -1.2129165 -1.198536 -0.23943597 -0.6421007 3.089943 -2.0015793 0.6787026 1.5131081 0.87783194 3.2037382 -0.50180197 1.3075407 1.7739891 -2.9036176 0.4137054 -1.8311465 -1.3602226 -5.716881 3.7319205 1.3599737 4.4211955 -2.7377934 -2.4278784 -1.5791907 2.6626134 2.373685 -1.5161341 -4.127399 -1.174172 2.8799655 -0.48626816 -0.99963933 0.6290283 1.4817464 2.8937328 0.11489203 0.009834468 1.5122483 -1.1537969 -0.5582133 -0.9178034 1.6089027 -1.9450938 -1.9944818 -2.0001645 -0.49307448 1.9183204 0.18619762 -4.638157 0.20775606 2.0067108 -0.5615766 -1.6457856 -4.529212 -0.9228531 2.3151326 0.0561492 -0.8431462 2.5582008 0.5319499 0.46109265 2.8370423 -1.341363 0.94343483 -1.3792931 1.7633774 -4.6379137 3.7146897 1.4204614 -0.93574154 1.9148841 0.9950913 -1.4623559 -3.8913298 3.6494951 1.8210533 0.72550064 0.43869448 0.4489931 4.1728745 3.0508823 -0.13481937 0.1460077 -1.793424 -0.10352975 3.669838 -5.3597317 -1.7153336 2.3082883 -0.45240584 0.4738304 -0.58257365 0.6007379 -2.433035 2.0822892 0.8960988 0.5941472 0.23044252 1.7187496 3.9679227 -2.9919522 -4.64924 0.98211586 1.1159443 -1.3680499 2.193393 -1.5231472 4.4058213 4.626955 -3.8305764 0.26306286 1.293614 4.800608 0.27142686 2.5928295 0.24499461 -0.45410383 3.266121 2.6752026 -1.3082066 -1.5679984 1.9145808 -1.0576226 -2.8292792 0.09409194 1.1758808 -1.0098537 -4.09883 1.2125359 -0.25887108 0.91862565 1.2969803 1.3847495 2.4501803 -1.4522876 0.61534446 0.7959114 5.4533553 -0.85108405 1.3538349 1.0646807 -1.4097748 1.1515855 1.2660431 2.5983865 -0.67245036 -1.0900435 1.3690152 0.5994032 1.7533143 0.8380941 -1.048166 -0.1562896 0.84528977 -2.2970567 1.4964501 0.5471491 -1.4699543 -0.885128 1.383262 0.9400169 1.4007711 2.678979 -2.6859157 1.9666665 -2.452548 1.7241018 -0.08676314 2.3910923 -0.8729794 0.5020586 2.622049 3.361617 -1.7253447 -1.970726 -0.2713021 0.024287736 0.18486443 -1.604168 -3.1336899 -1.4350281 0.043703258 1.0465171 -0.12038408 -0.8375101 -0.65345424 -0.38951108 -0.94531685 -0.058291346 -1.7503618 0.16565321 1.0964077 0.76721054 -0.26476622 -0.83039427 0.31892762 0.15993966 0.6131344 -1.0611061 0.37189656 -1.4858316 -0.4402057 -2.4158986 -1.5853046 -0.4179166 -0.27087072 1.2927917 1.5277894 0.99347305 0.4645852 -1.2594509 -0.6594766 -2.1985965 2.027815 2.7876036 -0.063428774 0.48722515 -0.015102044 0.76028126 0.97786814 0.16348168 -5.3375907 2.2251644 -2.6960506 1.6035614 0.9013235 0.82389706 2.7954454 -0.9553016 0.95986414 -0.25345856 2.5699942 0.12889922 1.9468027 -1.6450999 -0.30380383 -2.5575411 -0.36760795 -0.85623443 1.1900338 3.5289092	Dimethyl fumarate is an enoate ester resulting from the formal condensation of both carboxy groups of fumaric acid with methanol. Used for treatment of adults with relapsing forms of multiple sclerosis. It has a role as an immunomodulator and an antipsoriatic. It is an enoate ester, a methyl ester and a diester. It derives from a methanol and a fumaric acid.
119058222	7.18785 10.181325 2.3113458 -5.5399795 -2.9071524 -7.874733 -7.887195 1.6337498 -10.821861 9.854057 14.875496 -5.404194 5.44651 4.4548497 3.3589907 -6.4970675 7.9339056 5.6118813 -15.394674 5.260828 -1.3883004 -4.733879 -3.0413437 -7.8401804 -8.0614395 5.145533 5.348641 13.021229 -3.246835 -7.999174 -0.9509665 -5.7584643 -4.5744114 5.356347 18.237513 6.448155 1.0952373 6.7833314 1.4674478 3.6048155 1.8603861 -6.806467 -0.35821825 0.11989099 -6.850768 4.710301 -0.5072379 1.3141959 -3.1204247 2.3526502 9.340803 5.4837894 7.034112 5.759898 1.7168463 -4.5986104 -3.6338844 0.9381091 1.1662102 -4.701278 1.9087319 -7.079184 -3.153699 10.463068 2.3137312 0.55302525 4.084402 0.44621396 6.5134387 -13.550352 7.0873384 -1.7846996 -5.989843 -0.36727428 -1.223229 2.416015 -6.348368 9.461232 2.8639832 3.4725933 -3.6896734 1.1940218 2.2340758 11.788927 2.3970277 -0.927834 -3.8643994 -2.189115 9.050515 -7.5658746 3.650946 3.991606 8.482006 -2.6800053 -4.555189 -0.10646002 -1.5097718 0.9370837 0.104377896 1.663039 4.9815025 -1.1036667 -6.549676 -1.0193642 -5.6008162 7.658472 -1.1659484 0.29173264 4.8327627 5.880643 -4.961123 0.20962182 -11.322653 -6.6226335 0.15196921 1.1603185 -8.991104 8.079825 7.412086 9.424352 14.868939 -1.7717184 6.1792073 1.7175405 10.988497 -21.262953 11.387447 12.379635 -6.370955 10.909814 8.968963 -6.4274597 -5.805154 4.5327473 10.065704 -4.7939734 4.2429996 -0.3178083 11.798229 6.7430935 -0.67010194 -0.14829259 4.7827926 5.9434595 9.5952425 -13.787787 -3.9960353 10.382558 -7.9904447 -3.4543006 -2.4362774 -1.9339937 -10.975311 2.3902357 0.24767074 -1.4592531 -0.9460747 8.508909 14.548952 -3.611776 -13.138287 8.183266 0.2595204 -5.0451903 10.428697 -0.15090394 3.828574 12.949378 -4.097586 4.375078 -1.5498791 9.242057 -0.3164658 4.5704455 -1.59424 3.5541902 11.677429 2.8081026 -3.2884264 -1.7589905 1.4862252 3.7492058 -7.3717666 -1.5818435 5.776353 1.4704772 -5.445876 -3.1346838 2.8358257 5.490954 3.0296984 10.842387 2.1944804 -1.973738 4.1087255 7.991484 8.744419 2.351081 6.9526415 3.8238733 2.984097 2.598934 1.4732352 0.41089395 3.73731 -5.2432246 1.3297956 -7.822943 3.621354 -3.7717757 -2.4828427 3.3463182 7.8255386 -9.519766 5.553368 -4.2997513 3.6019764 -8.731101 4.5743523 -4.018342 -2.7484941 9.489915 -6.1729164 3.7689245 -14.157123 4.234487 -9.561402 -2.4711456 -3.7122676 5.1089005 5.476963 1.7504812 2.0572395 -4.149556 3.1823134 -1.417393 8.216692 -5.6263223 -8.683729 -10.869074 -3.8297899 -2.2020307 0.04658106 -4.6791744 -0.503232 6.670975 -3.6035166 0.79374534 -4.53445 10.668747 9.69606 3.079486 -0.99308527 2.3022044 5.2796335 -4.7272916 10.831745 -1.9398065 -11.379334 -7.0918684 4.7061353 -6.2291436 -4.2842054 -4.441578 0.70888567 3.138596 10.421026 -2.6203218 9.803473 -1.4454798 -6.135863 -1.9190822 1.6653068 1.837395 -1.409083 13.183825 1.3224434 3.8333545 7.0820184 -4.7195034 -8.630415 8.419224 -4.575461 3.1922424 6.895039 7.1840305 0.14861543 -4.468124 8.5258255 8.522449 5.0306783 2.0464964 4.6944337 -0.34180367 3.2587056 -0.56779236 0.8931789 2.4979107 2.4101167 2.1494567	(13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of 13S,14S-epoxy-DHA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
34006	-0.6260177 2.5531437 0.3318706 -1.8016396 -2.429086 -2.6707113 -1.5025167 0.0402219 -0.936068 0.24339946 3.4983463 -2.937496 0.8979434 1.0832841 -0.57824904 -0.8330053 -0.8760862 -1.3769848 -5.3586764 2.3764718 -3.1327085 -2.2033741 -0.8752896 -2.9959717 -2.8308578 0.00060361903 0.362241 3.7055092 -1.127125 -2.838889 0.5584446 -2.0260696 -1.156109 3.2100673 3.0324507 2.0943167 -0.209445 1.5908389 -0.21859622 0.7966781 -1.0618026 0.30155274 -1.3966995 -2.1100678 -2.7859232 -0.722548 0.8043926 0.19668378 -0.46652472 2.9100554 3.1516113 0.1339015 0.769241 1.4566556 2.0126915 -0.26361805 1.475698 -0.098785535 -0.5081743 -1.3046333 -1.172131 -3.143748 2.112157 4.7627463 -0.9553121 1.6763793 2.2506485 -0.6609087 0.8001078 0.8554091 -0.5250621 2.3810596 -2.6846592 0.32148618 -1.8963239 0.60774875 -2.5984015 1.9192942 0.63704085 2.6415598 -1.8989459 -0.5241473 -0.09787612 1.3378558 0.49963227 -2.2266963 0.88996726 0.9999117 4.615201 -0.5412982 -1.2970985 -1.365938 -0.060124747 1.3325232 0.2538029 2.4251556 1.6004827 0.25472248 -0.19728273 0.20624614 1.6725622 -0.22057278 -1.5606885 -2.1283133 -0.39840478 -0.73121166 -0.71842575 0.68079346 -1.6057314 1.7652267 -1.3073467 -2.700487 -3.151661 -0.22664875 0.15201263 0.12154496 -1.0728563 2.1142411 1.2299452 1.6869777 1.221869 0.58019185 -2.135186 -0.24858238 0.717641 -2.9218698 3.7993004 3.709802 -0.3354272 1.3294077 3.280174 -0.18352938 -4.0079374 2.930019 2.8106625 -0.41587037 -0.72603095 0.19076522 4.994758 0.7128093 -1.5317025 0.7336229 -1.6322286 1.1182754 3.7595968 -5.245794 -1.195077 2.2172377 -1.2825006 1.082488 0.041858524 -0.014391705 -3.9491315 1.7873145 1.0616508 0.23457287 2.1345096 2.4930565 2.9778616 -2.2747977 -3.0338466 0.26062733 -1.0960414 -2.079866 0.46835694 -1.1373861 5.1331997 1.6777594 -2.469167 1.050511 0.54558307 3.5978198 0.7826171 0.16404554 -1.5083126 -1.0989559 4.569247 3.2628667 -2.0511367 -3.746004 -0.12588783 -0.09294397 -2.9800699 1.474086 1.6043785 1.0028522 -1.1682581 1.3317959 0.8481259 1.103813 1.4046695 3.238891 0.851088 -1.8592163 1.5302918 -0.10742852 1.9338565 0.73292226 0.2712319 0.033833764 -0.6946689 1.003795 1.4176497 2.1995506 0.91613823 0.19324191 0.36332855 0.2723359 1.1205807 1.3974104 1.0007519 -1.8244681 -0.18305472 -0.08275387 0.12277123 1.9329338 -1.9196788 0.8710953 2.3874276 0.77789503 0.014471909 0.02457015 -0.9265295 1.5719622 -4.576203 0.8049173 -1.0987538 1.458902 -1.4837295 1.8040724 1.8795264 2.3011146 -1.3049699 -1.01188 1.8737949 -0.78791225 1.48405 -0.10820909 -2.153662 -0.6783946 -0.14963157 0.96206874 1.4903901 -0.5395278 1.8760636 -0.42203662 -0.6108714 -0.881473 -2.2580073 0.092355065 1.8864455 0.38557068 0.89425105 0.8431809 -0.22088335 -0.35875696 0.8020109 -0.74813306 0.4175524 0.9955266 0.6790243 0.05606179 -1.3847731 -0.26121008 1.1741985 0.9633007 1.4584638 -0.10519233 2.3783045 -1.3195226 1.0113072 -1.9087266 -0.1531559 0.31769237 4.21523 1.3252094 -0.13614836 -0.7696917 0.9735255 -0.33471674 -1.3219961 0.051915124 -0.8044339 2.033744 3.3652802 0.41472057 -0.54030854 -0.18407004 1.1817768 0.63971686 2.6215143 0.13741994 3.2245598 -4.3070326 0.45842767 -3.6453667 -1.360422 0.38155425 0.57680625 1.2419927	1,1-dihydroxy-3-ethoxy-2-butanone is a butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position. It has a role as an antiinfective agent. It is a butanone and an aldehyde hydrate.
5281316	5.395197 4.4456415 -0.27762747 -3.1886847 -12.064837 -6.587456 -3.7961743 0.29964554 5.23774 12.447703 11.844439 -5.7642827 -0.22322191 15.053734 4.817233 -1.334159 22.433535 -3.4504085 -18.774097 5.1982036 -3.812353 -19.548584 -5.263725 -3.2902184 -12.009995 -1.357848 3.8684616 21.091442 -3.2534566 -10.238147 0.4931807 0.10775665 -0.25250897 13.22107 14.053935 4.778249 2.2205625 6.416328 -7.659219 2.0430954 -5.2557797 7.066289 14.852361 -8.549526 -5.891534 -1.9127918 3.9940405 -0.86170775 -2.1887686 6.5339055 11.598618 -6.3401346 10.1308155 2.5051212 4.7060075 13.640839 -1.4592372 6.566854 -1.3287966 -4.3956265 11.924029 -7.9824004 -2.1950662 18.015722 -6.835715 -5.8685427 8.680986 7.2501473 3.6301866 -5.1305156 -4.833058 5.276372 -15.626506 2.0011997 4.9494247 -3.3635244 -6.84941 11.057348 8.338937 7.5045733 -4.375138 -1.7721653 0.35728928 11.0435705 4.0121436 -6.2117524 3.080313 -4.5103307 12.89749 -4.223143 1.6458845 -1.8977213 -0.8446882 4.9293694 -2.526983 7.991172 6.8225102 7.4129386 -5.6382575 -4.0406837 3.1443548 -10.016161 -5.887856 0.067518376 6.3258643 6.216537 -9.884051 -6.7546306 0.3590412 12.727126 -13.716356 1.4490943 -3.248906 -6.524657 6.3179755 -4.138816 -1.9371427 0.12573251 7.300398 10.660078 4.8325987 1.162326 -2.335319 -4.3600907 9.832795 -17.474663 13.11382 6.4805236 -4.9035544 14.704746 3.6663792 -1.2996273 -14.476318 4.765081 13.592744 5.058928 3.3406737 4.541665 14.501167 13.70307 -9.588469 -2.7986093 -0.9266402 6.5097227 10.87728 -16.074223 -11.712458 8.171936 -8.765259 -1.8063517 -3.148644 -5.589721 -15.381231 6.50061 4.8758187 -1.9987565 4.52282 7.390417 11.993616 -7.579212 -6.911466 5.5987215 -7.612616 -5.618964 -11.701494 1.8844177 15.327806 10.409702 -13.932057 -7.599427 5.8649564 14.398038 1.2987871 2.2539876 -1.7832977 -6.3844657 6.5741434 13.173469 -2.6964262 4.27604 -0.56890285 -0.11690452 -10.939149 0.6443 3.7881024 -1.6181153 -12.109237 5.6259074 1.4263757 0.9682958 8.758773 6.9794574 6.869977 -6.6456184 10.35185 5.6393723 11.291818 -3.7425196 1.6124004 5.6574845 1.1062465 -0.812809 5.9091682 11.421134 -0.7322126 4.3407345 6.987418 -4.052227 7.5163283 5.757703 5.47962 3.4470477 -6.745464 -6.497349 4.8436866 3.9245834 -1.9980849 0.56594884 3.4111953 4.13709 5.241346 -5.6314826 -6.5834327 1.8745316 -5.827158 -10.909099 -2.1715045 5.329285 3.6376069 4.8525624 3.9038665 7.2939215 3.485162 -5.193899 0.5547971 3.010568 5.667676 -2.4166505 -5.3185816 -14.915081 -4.204808 4.380401 -4.56665 0.06670441 -3.5190775 -0.41211924 -0.6654405 6.034028 -5.809848 -6.23876 3.81778 6.961354 -4.043421 1.1796244 -2.1452014 7.4270334 5.866649 -4.754088 2.052243 1.3738855 -7.342046 0.9372891 -7.978525 -1.5305042 -5.229533 -4.685056 6.8640313 -0.12431744 6.504337 -4.666676 3.6426568 -3.6443741 -1.7752746 14.015393 7.354449 -1.1425201 -4.219754 6.4155655 -1.2658631 -5.0112042 -18.008669 -0.79762954 -5.116113 1.7262223 2.0434482 -6.9089413 -11.439911 0.13166763 13.518982 7.664294 10.146106 -2.393669 21.145658 2.251603 -7.0223145 -18.545376 3.1950645 1.5704201 4.998772 8.2850485	Cucurbitacin B is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23; a hydroxy function at C-25 is acetylated. It is a cucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a lanostane.
135563767	1.5678085 17.627796 1.6522624 -1.72758 6.622761 -24.85191 -8.561602 11.885899 14.579866 7.5867434 8.444355 -17.766033 -7.3536253 19.755198 7.2169104 -4.332784 4.5429993 -4.2356353 -33.524227 11.385803 -14.132599 -12.798948 -20.189577 -7.0300884 -13.324334 1.0843077 -4.2321835 10.609323 1.0940462 -12.700705 4.548199 2.4265065 5.318958 8.03742 20.839495 0.6109461 0.34611946 11.677293 5.6263876 -7.0161324 -10.148258 2.7212048 -4.360627 -4.183976 -9.957004 -0.5136437 4.0498867 3.7243834 1.8977873 10.918396 14.239386 -5.333182 9.295543 7.975623 12.342019 -5.1949787 -2.008311 -3.8067546 -9.676732 -8.19348 1.3113409 -5.7362356 5.6646433 4.9327226 -8.788501 -0.4971304 2.9784799 5.8679247 0.3560233 1.1403822 0.8564278 1.7485619 -13.742224 1.8262885 -2.906076 1.0542823 -15.113695 14.322441 5.348157 6.9559345 -4.6667843 -9.954363 2.3380094 8.522498 -0.85553527 0.87975836 14.102344 5.379251 9.729325 -12.073467 -3.9809127 -5.221459 3.138671 -1.9737239 -5.57939 -1.929531 8.245112 -0.32085454 -0.7510831 -1.9013714 3.4887679 1.0115074 -15.815298 1.5286858 9.581483 -1.7701914 7.955928 0.19666246 3.1793752 12.322118 -11.324469 0.13569646 -3.1843858 -6.279652 20.69708 -5.832758 -0.15097746 2.1157634 18.633787 12.008254 16.66765 -2.5916598 -26.24486 -1.8069429 13.603655 -16.67533 27.966047 9.12061 -5.26595 14.385381 5.135675 3.7230916 -16.866905 17.563013 29.7118 5.1636367 8.203228 -3.220552 19.510582 19.238482 1.1332421 -5.984843 7.157572 12.1549635 24.260458 -7.406252 -7.1548142 23.852617 -21.321774 1.1645505 16.771488 1.8491919 -26.184563 -0.3770555 -4.59445 4.0195575 21.608917 13.573751 16.938093 -10.287767 -8.224787 -1.5677916 -21.026358 -6.590019 6.1752424 -14.014678 33.992188 9.008999 -7.5792665 -3.1290736 5.1974087 -0.14440826 15.882501 -11.09338 4.531189 -3.0356627 10.172633 1.6343995 7.450413 5.2323775 -5.036653 0.20750481 -1.9615254 -7.7192984 13.274559 -6.744293 -1.1292566 -5.0282516 0.7717282 -8.493898 18.94182 1.5420657 -0.88960636 -0.07546586 -7.542582 5.380672 -4.2390842 -8.2653055 -2.2823431 -2.0361915 2.962165 -8.860229 9.015399 14.645867 6.5362067 5.450611 2.1580722 -10.194105 10.298171 10.765612 4.2164974 6.3291335 -2.0284748 12.121949 -1.2692161 14.046444 4.955803 8.980557 1.9600413 -6.496628 -1.8820983 -24.635094 -7.1051793 3.4333682 -10.341526 -13.366551 -3.5665553 -9.473581 7.5841312 -7.307073 -2.9715745 9.12378 0.72540045 -0.10834867 -2.972783 1.9485693 14.772135 -0.78266 -2.370545 -4.817342 2.1959126 -11.463643 -7.998175 -1.922156 8.755418 -0.38925827 3.7581334 -7.0757384 -1.7624364 -4.4701095 9.259961 7.8723793 5.1121283 1.8090217 2.5125096 12.573779 -1.9698918 -21.965591 -7.012076 -4.0648546 -7.4338737 -5.832941 -1.3534293 5.944263 -0.23434032 -4.40541 2.8368816 5.0982103 2.3073926 1.4097979 2.2119322 7.7792654 7.166245 -1.9737482 22.171295 4.990177 6.9219737 -8.949194 0.6477796 4.4963164 4.183242 -9.47366 -1.7579588 0.3246648 7.8393183 -13.581119 -3.6017067 -9.332724 6.1473575 -6.4666867 5.501711 -1.8428218 16.196308 -6.65918 3.2448838 -12.167974 -4.001792 2.0366051 -0.5112154 3.8928957	5'-ApG-3'(1-) is an adenosine and a guanosine connected by a 3'->5 phosphate linkage; major species at pH 7.3.; major species at pH 7.3. It is a member of adenosines and a member of guanosines.
594	-0.39181054 1.0839665 -0.55908924 -1.2195827 -0.25004065 -3.8103929 0.64749295 1.3901409 -1.2760178 0.64575034 1.1695113 -3.131544 0.1406799 -0.92480236 -1.2565966 -0.88147914 -0.75556815 -0.106423795 -3.3763602 2.6731126 -2.823541 -2.1537492 -2.0631058 -2.7223163 -0.87741077 1.5269336 0.41872662 0.33201116 -0.90992343 -2.0504377 -0.2715517 -0.72240144 1.1400619 2.2362933 1.4120653 1.237629 -0.77104187 2.2626193 0.23436718 3.0712485 -1.1253726 -0.21532543 -1.3026977 0.18118638 -2.6510022 0.6109051 -0.7223043 1.2894113 -1.6876826 1.4699614 1.0947417 0.98050874 -0.7702904 1.2658088 1.3232735 0.22747843 0.19255057 0.5719782 -0.032659665 -1.1172026 -0.39869443 -1.5402929 2.819796 2.7721593 -2.4566774 1.709775 0.9170662 1.1735072 -0.31933063 0.7405007 0.799716 2.0226285 -2.7181716 -0.7013528 -1.2114282 -0.37783656 -1.1465151 -0.15089138 -0.3505433 1.9098997 -1.7939234 -1.0908594 -0.8532742 2.0759985 1.4193836 -1.5131217 0.029059142 1.8560367 0.6442169 0.92849946 -0.61509204 0.59343517 -1.1238124 1.9023123 -0.76350725 0.71553576 0.23247562 -0.93132997 -1.0496504 0.61154836 1.9242553 1.4804816 -0.79998547 -0.9368478 -0.7184962 -1.4888754 0.16949934 1.1431583 -0.43960676 0.8529079 0.49508828 -1.0647897 -2.199637 0.10672971 -0.025841862 -1.0685327 1.7806017 1.2488577 1.1725392 1.8529003 0.41745836 0.050079186 -2.4515843 -0.06161982 -0.09732991 -1.1594152 2.553423 2.172369 0.029100597 -0.25507647 2.723404 0.40033025 -1.8927529 1.7448429 2.623604 -0.46707708 -0.7112395 -0.06872493 4.532777 -0.30491003 -1.1138452 0.23524603 1.4267974 1.9393945 3.8660371 -3.1420307 -1.8930359 2.4899898 -1.8792803 1.184243 0.43572944 0.09807496 -2.2925527 0.9300674 0.06639291 0.9193808 3.1180534 1.6726165 1.7035222 -0.37462172 -1.5464239 -0.35767353 -0.8951455 -1.5082079 0.3489924 -2.449696 3.5519457 1.2057806 -0.44988093 -0.26503712 -0.43748814 0.8559295 1.0743175 -0.44195682 -0.57123256 -0.49789962 5.23425 2.2209222 -2.3248396 -3.222271 1.9786763 -1.7044156 -1.5424352 0.2736821 3.0860107 1.3306189 -0.9651847 -0.82792413 1.6718594 0.82055324 3.2383342 2.2441308 0.74051553 -2.0496805 -1.6768521 1.3113241 1.1258094 1.1119871 0.9434323 -0.88714385 -2.4517045 -0.59728837 1.5545294 1.1716336 -0.16477582 -0.98553246 1.2854049 0.25181407 1.0861224 1.2833945 0.8574387 0.4772781 -0.3555293 0.47843146 2.0217428 1.0149548 -2.1268756 -0.1969232 2.1530752 -0.26540485 -0.57135725 1.6342493 -1.4643309 1.6855149 -4.464424 -0.457955 -3.0669408 0.9434774 -2.1546254 2.0739486 -0.26409015 1.7539041 -2.4879677 -1.0450997 0.9322879 0.49918285 1.4577357 -0.15231287 -0.8253369 -0.6194578 1.2391752 -0.252618 -0.23321338 -0.08093229 0.26222926 -1.6245699 -1.091255 -1.1708341 -1.8022459 0.6290951 2.3031893 1.8368982 -0.4586552 1.9631449 -1.2323062 0.9186169 1.5669444 -3.5144942 0.9710942 0.8431251 -1.0189177 -2.2877302 0.22779489 -0.82503796 1.0894825 0.08511574 3.2247539 1.0145662 2.108368 -1.4564244 -1.6015325 0.49227306 1.9938531 1.0291204 1.9424602 -0.050600044 -0.5590047 -0.4822504 -1.5458142 -1.0116793 -1.4704932 -0.67694604 -0.87643754 -0.20523652 2.6367385 -1.737934 0.5746743 0.45598775 1.3942645 -0.74983895 4.1492844 -2.2007103 1.8190284 -1.5570502 -1.6773443 -2.9778214 -0.6687156 0.3628093 2.66327 1.6982025	Cysteine is a sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has a role as a fundamental metabolite. It is an alpha-amino acid, a polar amino acid and a sulfur-containing amino acid. It contains a sulfanylmethyl group. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion.
6917096	-0.27427986 1.0696921 -0.17574903 -3.9072604 0.9706017 -4.9209623 -2.0837114 2.6594455 -2.3029356 1.2877375 5.052281 -6.3554277 2.153597 3.555409 3.3514915 -0.915261 3.1291382 1.2305034 -7.6805887 1.9292333 -2.536368 -5.483077 1.5010875 -6.3511577 1.8486532 0.8797572 0.91868025 5.579268 -3.092813 -2.6338363 -0.48063797 -3.1726866 1.5164247 3.9627552 0.859724 3.2202935 -0.2689623 4.087387 0.3649937 1.4460366 -2.2428486 -1.656985 -0.044622466 -4.3650193 -1.6594977 -0.11186553 3.2891984 -0.58060926 1.3900715 6.5238566 4.115206 1.3197304 2.40039 3.5117636 -0.7322773 0.3899293 -3.759223 -2.4780462 -0.7117053 -1.4621383 -2.404234 -4.6424785 0.27893364 3.283387 0.7500321 -1.3116326 0.9779994 0.25556394 -0.4780827 3.2182589 2.87186 -0.66423535 -2.000155 1.3046376 -2.2934587 -3.2301435 -3.8959162 5.5490894 4.4170127 3.749438 -0.27585322 -2.7333055 -1.0767739 1.9452283 1.4967976 -1.3288556 0.15437466 -0.6456845 7.4790397 -2.5077372 0.038734004 -0.76980746 0.5337145 0.60633963 1.251973 1.4836569 1.6110908 0.66464937 -2.241367 1.1007555 2.0673542 -3.0950274 -5.460426 -1.2443538 0.0544786 1.4837136 -0.7450225 -1.6380339 1.2889532 0.38658485 -3.0385344 -0.4940164 -3.1213667 -0.005120352 3.1940732 -2.1259744 1.230528 0.050902903 1.6884819 5.723274 4.3152595 0.5330881 -3.667511 -1.7493141 4.112056 -5.5936966 3.8790119 5.159455 -1.4185926 2.2998083 3.9089859 -1.0518447 -5.965922 0.28198248 6.479412 2.888191 -0.56729364 -0.8141703 6.705447 3.814493 -3.6037457 -0.7558202 -1.9976773 3.1960368 7.057637 -7.5440674 -2.0030231 1.8660998 -4.624533 1.7054375 4.149517 -0.85012925 -9.191278 2.0764608 -2.9845717 2.2224228 5.373312 3.050982 2.4804976 -4.162618 -4.642253 0.53494984 -1.2289696 -3.5998237 5.4970737 -2.1183376 7.0245037 4.0809984 -2.7461371 -1.4356886 0.4152264 3.7671065 3.3368068 0.025110148 -0.042675093 -0.18561786 4.987929 2.3989992 -4.5129094 -1.1407696 3.2421556 -1.4990399 -6.329516 -1.0045215 4.095633 -0.68280315 -3.7709537 2.0052001 -0.12095299 4.2804837 2.9527383 3.4397662 0.10721068 0.3464947 -4.5208516 -0.118282184 3.0482833 0.12243262 0.07863532 -0.96491003 -0.8080761 -4.733291 2.2765744 2.3894694 -1.9354167 -2.6656277 0.0014377534 -0.59002364 2.490657 2.1219103 -1.3775911 2.695914 1.1598408 -2.6709137 2.4206703 -0.47609818 -2.8192158 0.74859434 1.7942613 -2.444737 0.30527472 -0.5503988 -4.1585507 1.213692 -7.7751756 0.15541594 1.461339 -0.58305454 -1.5562422 -1.6886882 3.1215656 4.420551 -0.6987317 -2.6691809 -1.4176025 0.98211366 1.3225851 0.49752063 -0.6916109 -1.90137 0.25770804 -1.7949734 -1.304082 -0.20016739 2.177628 -0.87864304 1.4753044 -0.46048743 -1.5123137 2.5345416 2.58151 3.711913 -0.1734551 1.1670071 -1.6381081 -1.5585707 2.3324203 -4.099005 -0.62889254 -3.7750347 1.1366938 -5.0263968 -2.9447806 0.16924989 -2.0088334 0.7820724 0.7316564 -0.36582187 2.598674 1.4799296 0.85365677 -2.5345702 1.0132704 6.6802964 3.1666875 0.43049198 0.9263092 1.8399446 2.4972212 -1.1545229 -5.172094 -2.179692 -2.206856 1.7491537 5.245049 -1.8098685 2.5805206 -0.4820552 4.636275 1.5026109 3.201523 1.0170329 3.7857547 -0.8506415 1.2091888 -4.6900244 3.3902416 -2.1937938 2.452029 2.7931838	2,4,6-trihydroxyphenylhexan-1-one is a 2-acylphloroglucinol in which the acyl group is specified as hexanoyl. It is the intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). It has a role as a plant metabolite.
10327583	3.5855963 11.166546 5.760089 -12.997438 3.9883978 -16.559359 -5.1008806 8.53242 -5.3243093 6.9016576 9.99885 -14.987914 -1.8067715 -2.0507257 -0.19185436 -7.431997 -0.2441979 5.8596263 -25.989252 3.5186543 -11.762908 -12.711774 -3.9512553 -23.413124 -8.763173 14.330856 2.8824346 15.142234 -9.028595 -11.416585 3.4768147 -9.108392 -0.53037304 13.450098 18.990227 10.435755 -10.0544815 25.89269 -3.2697191 11.947004 -8.28975 -15.078433 -1.8101387 -2.3045034 -17.182974 0.041923434 -4.7200327 8.484939 -1.8224446 19.792807 14.370066 6.1895375 13.886613 8.648876 14.05758 -11.313079 1.6852247 2.872282 0.30279863 -6.828933 -1.6507462 -21.282635 3.4806192 22.325241 8.049278 0.51743793 0.7709634 -1.0877392 4.1050453 -7.7224817 0.05934012 -1.0796374 -11.000228 11.107662 -3.6498191 -0.86493164 -8.522589 14.075703 0.92784685 3.635536 -15.127888 -5.7892714 -0.23866625 13.696565 5.5983453 -1.8203173 9.20473 5.713463 23.122538 -11.607382 4.5259595 9.670479 9.003921 -1.749436 1.4408417 -2.9862103 5.083065 2.0948257 7.910717 11.811572 12.8286915 7.823403 -13.437784 -1.3670347 -9.124439 10.11403 1.9187169 5.062577 6.680089 16.164 -11.537946 10.577199 -11.533157 -4.7188196 8.488581 -5.8661604 -6.6961775 9.472717 14.578359 19.184925 23.668346 7.8325057 -15.791538 -1.7015362 10.028 -32.581783 18.01638 21.5885 -3.9514575 13.843076 18.588348 -9.31796 -10.523646 12.811556 20.201471 -3.734611 9.454735 2.5200968 27.735102 3.8424432 -13.861162 2.2623043 4.1522655 10.149152 27.314295 -27.858389 -11.999198 24.183088 -19.338284 2.6759138 9.405909 0.6705694 -14.658583 7.2422833 -9.590139 8.198711 15.823125 21.20304 32.048546 -3.645215 -23.428112 4.9244785 -12.091471 -13.3412485 16.1546 1.9033586 21.364456 17.522675 -10.853879 12.151603 9.0856495 20.288689 0.21380308 -0.74990565 -5.9361715 -0.3684324 28.39353 13.923472 -22.308615 -23.259682 -2.7497466 3.8516994 -12.76212 3.2317333 13.256914 6.631116 -1.4935973 -3.5590844 10.292294 14.862694 7.176154 23.136108 -4.3444676 0.5493125 0.03229153 6.0462666 2.2215636 12.004188 10.294002 2.8449156 -9.212724 -1.8993239 7.80816 10.520606 5.2960625 -13.484642 -0.5504048 0.15117358 0.6210562 3.432617 -5.526247 -2.4662879 5.9939313 -17.131517 -1.9509585 2.8795977 -12.084304 -3.058877 15.983465 -9.466611 -6.54766 9.637855 -7.949213 11.382511 -30.86418 0.13073575 -13.283102 0.97823745 -9.171219 14.951587 -0.026071504 3.397715 -7.7949204 -6.7819552 0.9618286 -0.22669667 22.626118 0.87943184 -13.705486 -1.3856899 -3.2059736 -7.198031 5.7047668 -5.7430596 10.657989 8.151277 3.4565337 -8.083749 -7.746986 13.292839 11.39443 0.31465775 -3.934287 6.9201846 6.270128 -2.877548 11.085878 -17.390636 -14.99471 -5.8948855 0.7141283 -11.820131 -0.7426658 -7.594217 10.354597 -2.2140515 5.933471 -8.462379 17.227648 -6.6313996 -8.608756 -6.248414 1.2135402 3.954739 7.777967 25.559793 -6.9664392 -8.345968 15.737897 -4.1050453 -7.932069 -1.9213848 -3.9030373 -2.4201689 20.137367 4.4387736 -0.71909976 -2.8379827 16.352503 11.847108 15.5312 2.1484551 17.997793 -1.7642033 7.778249 -16.931677 7.712103 -1.6554865 10.389245 9.232097	Beta-D-galactosyl-N-octadecanoylsphingosine is a beta-D-galactosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
126451	-0.5887493 3.8073313 -2.484661 -1.4302924 -2.0847375 -6.896898 -7.299469 2.032741 1.184911 2.0123847 7.8641863 -6.9260125 -1.4940403 13.472793 5.988063 -1.536034 9.175031 0.9457643 -13.424595 5.154087 -3.005097 -7.337426 -2.4037426 -2.667146 -1.2574371 -0.3990935 -1.9154869 11.112726 -1.3815553 -3.7459166 1.8980471 -1.9438263 4.7524247 4.728063 3.498283 2.0520458 1.3442764 2.9423025 -0.7583645 -4.401208 -1.9059805 3.652247 2.5530357 -7.4305377 2.7818186 -5.110338 6.9759045 -4.560747 2.1312132 5.7903333 6.234714 -2.7952914 4.9038215 4.5191574 -1.1494797 4.5015135 -6.145397 -2.66377 -3.920313 -1.5101446 0.65164846 -3.061663 -3.8982494 6.7254276 -0.99512583 -2.465225 3.1998777 4.176782 1.4093068 2.019659 -0.23064934 -3.1750076 -1.5691838 0.68897045 0.346003 -2.5591033 -5.829525 13.915548 8.107963 7.9568686 -0.90153503 -4.0118475 1.7955604 2.274837 0.6761657 -2.679859 -0.6516609 -5.2324314 11.701804 -4.6868477 -0.029071867 -5.518649 -1.9169133 -0.96866953 0.7210587 3.1075382 1.1311466 1.7000203 -3.548118 -1.2832077 -1.0736097 -9.680456 -7.5292983 -2.1706665 6.8709326 4.4098525 0.8248098 -6.576035 2.1143477 0.4713208 -5.321675 0.29626125 -2.252174 -0.5629823 10.688096 -5.4605184 -0.7228042 -1.9500898 5.8103347 8.551195 4.503138 1.5375469 -5.2755036 -1.7346251 9.713045 -10.371582 7.268453 5.379519 -5.4671836 5.012464 2.6509433 2.3250525 -9.218802 3.6362958 13.552849 5.833276 -1.3637332 -2.8244317 2.796845 10.35641 -2.1283667 -2.564373 -1.814568 6.078884 7.968028 -5.689399 -2.2209122 1.92691 -7.0132885 -1.4394277 5.4199185 -2.3995633 -13.412464 3.801195 -2.2120063 1.571035 6.2653046 1.0929555 1.3869727 -8.5238905 -4.6941833 0.78150386 -2.1650028 -5.510479 5.6161537 -2.559632 12.490735 6.1291556 -4.8202543 -5.352853 0.9058255 4.8337154 5.2230706 -2.3674035 -0.5513448 -1.1477085 2.4599018 2.0711777 -3.4339542 3.357705 2.3727884 -1.1785853 -8.91408 -2.4180486 3.277159 -0.4595418 -5.775133 4.1963053 2.051644 1.27859 4.0226426 -1.6300787 0.015134051 0.116736084 -3.6901636 -1.1804936 4.536183 -2.9292412 -1.2171172 -0.27735496 2.5499885 -5.8766828 2.012999 5.5831013 0.72420883 1.0770571 0.5290328 -2.2648487 4.533788 2.3313818 -1.7213142 4.2416945 -0.5573556 -3.5572236 3.5454144 2.501807 0.6605271 3.925217 -2.6817844 -1.5873587 3.8768644 -9.701912 -5.145375 -2.1877985 -4.5761056 -4.09889 5.843205 -2.7261374 3.2629137 -2.7968407 4.724502 7.098079 4.8698645 -0.59926254 -2.675987 -0.4582108 -1.4428653 2.309063 -2.3671112 -5.123379 0.88022053 -7.479221 -8.384057 0.53789234 1.1022482 -2.0217502 3.3762062 0.38121378 -4.842489 -1.1131251 2.2124884 5.37247 5.10289 1.0097606 -4.2355757 0.78840035 4.161707 -6.4673676 1.4374956 -6.1974792 -2.5453866 -3.7284837 -4.907058 5.0689597 -7.7464566 -1.1758293 -1.8816597 -0.23705854 2.4066453 5.194865 5.132604 -5.4494586 -0.46004194 10.638515 11.391053 -2.5378125 4.3086452 6.166812 -0.016799778 -1.7003436 -12.999945 -6.5353203 -6.151789 8.719544 4.868694 -6.464233 -0.7169416 -0.42779297 10.022825 2.785976 2.2884643 -0.2943593 11.710833 -2.050023 0.6066901 -7.055251 2.0227358 -3.2323434 2.5987592 6.208242	Psorospermin is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by a hydroxy group at position 10, a methoxy group at position 5 nad a 2-methyloxiran-2-yl group at position 2. It has a role as a plant metabolite and an antineoplastic agent. It is a member of xanthones, an organic heterotetracyclic compound and an epoxide.
7368	-1.7169218 3.529751 -1.1570616 0.29131675 1.5990793 -2.4129755 -6.4491515 -0.74671906 -3.9135134 3.1875405 3.7956991 -0.67609656 -1.0762017 4.4269166 -0.90009964 0.7905647 3.8137412 -1.5033487 -5.061036 3.3408306 -6.19532 1.2900088 2.638666 -3.1128 -2.004667 -1.1626118 0.09529942 2.3765042 1.9247516 -0.76011753 -2.9906435 1.5511148 1.9903504 2.532073 -1.8659636 1.6539743 6.800859 0.1314459 -1.5585006 -0.5217038 -2.9205258 0.009388186 1.1705872 -1.4008913 -4.194785 -2.5914075 4.1756554 -2.8245096 0.22143441 -0.6601467 3.4856005 3.498377 3.0052094 -1.5515097 -2.5664067 1.5728173 0.14185455 -4.419775 -3.5350642 -0.8743615 2.6037834 0.9602652 0.90855044 -0.042025715 0.6134732 1.6577772 0.38216496 -0.148887 1.223032 1.385442 -2.401811 3.801503 0.20320493 1.2057819 -1.5851372 -1.8162392 0.6846422 1.6564435 4.266342 -0.19276288 5.206869 -1.0196408 0.3528077 -1.0025618 0.40863505 -2.7141027 2.120426 -0.77126837 5.1859818 0.9986868 -3.53519 -7.2487974 1.3487177 0.62061834 0.38076597 1.1444281 1.2846366 -0.32395044 -3.7958822 1.6725181 0.0771019 -0.6490571 1.3152254 -1.214123 -1.2276881 3.0281339 0.108195975 1.2723798 1.3933955 1.7151983 -2.6011846 -2.3378186 -0.7296051 -2.2349265 -0.5306028 -2.9330487 -1.9673054 1.0503889 -0.6690446 0.7592558 2.0400848 -3.1032405 -3.4746768 -1.7511243 1.6277225 -3.3947268 3.2070665 4.011057 1.412987 1.9983003 3.230936 -2.36138 -5.8910346 2.9097152 2.642258 3.603533 -1.2402265 -4.029729 -1.4726954 0.6057533 -0.64890385 2.2134833 2.772478 4.7751827 6.3593516 -6.288556 -1.9442925 2.3574789 -3.4994197 2.298553 3.1363187 -5.9522486 -3.348797 3.5516627 -1.637403 -1.4224771 1.6141706 1.717325 0.25165024 -3.0796247 1.4122821 -0.9254585 -1.9320182 -0.23689443 -1.2866447 -0.8797515 6.6276813 -0.45590836 -1.5796694 -2.685191 -1.7803296 -1.3840153 5.5615034 -0.0110531 6.0006766 -5.139927 4.592946 -0.5131553 -3.4273431 1.1460849 7.2037954 1.3314418 -1.4614279 -1.4900795 4.708863 0.79755217 -5.522623 1.2548373 0.9066468 1.6058558 7.2524104 0.36205378 -0.32418922 -5.3930078 -1.6755227 -1.3322474 2.1718576 -0.79259527 -2.2499604 2.8620565 1.9480053 -2.4278512 0.9288058 1.0460069 -0.24543183 1.371167 -1.7824996 -2.4119995 3.8634608 2.1688325 -1.6369469 3.9343364 0.5142475 2.8843222 4.4421463 1.9183552 -3.0542426 2.703739 -3.8530836 -2.0560608 3.5651832 -4.749131 -3.5344274 -4.648837 -3.8121095 -0.6662756 2.0226688 0.15878496 1.862719 -0.9420847 2.80227 8.26339 2.2720103 -0.90281254 -0.9513869 1.6756096 -2.7786732 2.1857462 1.5041203 -1.2081916 0.09162224 -0.8673275 -1.2180502 4.042852 -0.5929449 -0.70772004 3.402556 1.6113394 -4.822886 1.3374465 0.7509605 6.278602 5.314858 -1.4679319 -5.1738205 0.80967337 1.8602151 -4.102853 0.59526056 -2.3958867 -2.1423283 1.6875933 -3.0611086 0.57884437 -3.779874 -3.1701658 -0.32011658 -0.15505412 0.57550216 2.2209635 2.4391422 -0.88537174 2.992635 3.1491263 8.40868 -3.1567097 1.6088896 2.0738425 -0.9396771 -1.699136 -5.4594183 -2.1882627 -5.9241147 3.5754576 1.9008068 -0.3602037 0.2889196 -4.4122567 0.038654782 1.6622638 2.4875937 2.9156005 3.8752444 -1.8253797 2.394486 -4.073504 0.0044784397 4.682475 1.1676377 2.4642272	(trifluoromethyl)benzene is a fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group. It has a role as a solvent and an environmental contaminant. It is a fluorohydrocarbon and a member of (trifluoromethyl)benzenes. It derives from a fluoroform.
95715	0.56547874 6.4882402 -4.9021173 -1.5996021 -3.0852659 -1.6904038 -6.5937653 2.1615393 -1.3097013 2.0613108 3.5100193 -4.874408 -1.0133152 8.612969 1.1409773 -0.9689864 4.2175937 1.6178629 -5.0855265 3.374244 -3.5372734 -0.108539134 -6.3684807 -3.516018 -1.3762465 -1.3047622 -1.1676503 6.9209986 -2.2829084 -2.7090776 -1.1321731 -1.3012192 0.791176 4.3651266 1.5795472 1.6417247 1.5625123 0.6729872 0.38802204 -1.4388742 -1.3007011 -1.3493998 3.257367 -1.3888885 -1.2813008 -0.81095517 2.1870482 -4.4343963 -1.0814149 -0.03768231 3.7844179 -0.59956986 0.72255754 0.15223062 -2.6152442 1.0538433 -1.8005081 -2.5967956 -2.5014172 -1.4469836 2.4419758 -0.010982648 -3.167203 1.5110835 -1.0445552 2.1281216 -0.073277876 2.8963866 -0.4208207 1.7098852 0.4139886 0.93336344 -0.5904757 -0.60148704 0.2676728 -1.2658329 0.62754405 7.423273 4.7543073 4.7879667 -2.8768725 -4.4178605 1.8265494 3.9869292 1.7269087 -3.9673862 1.503316 -1.0048978 8.417211 -5.2186384 -1.5585488 -2.6237874 -0.8507696 -0.8615185 -4.893729 4.7136836 -1.9215845 -1.162891 -3.4704537 0.84649956 -1.9679794 -4.8495617 -5.5033593 -2.0227053 3.4255219 0.08681089 0.94422436 -2.713261 -1.9434197 2.688095 -2.2608287 -1.2692598 -1.1496712 -0.65101075 5.404744 -0.9983053 -2.1934338 -1.2602392 3.611725 2.2123592 -0.2908602 -2.1713965 -3.8659167 0.6543288 2.4979985 -3.7098932 5.3673563 4.5037684 0.8805701 2.2280383 2.8190753 -0.33918065 -5.675221 1.964731 5.57114 1.4743681 2.2003589 0.9918448 0.91059226 3.5583823 -0.27827236 0.4281602 0.8275378 3.126459 2.3511677 0.8619923 -4.521169 2.975008 -1.061621 -0.59020257 2.7452683 -1.8959949 -3.8162909 -0.58928496 -2.746572 -0.23665747 2.455191 0.9519099 0.38166654 -1.8582089 -0.14237031 0.6830873 -6.0985684 -1.5161693 0.056146353 -5.6923366 6.157457 1.4885917 -3.2637076 -2.5441542 -2.1392512 -2.1221557 3.1913395 -2.1205132 2.1297612 -0.67109287 -0.94836396 0.597795 -2.0290854 2.8678842 2.5034826 0.6393118 -4.024697 -0.8608269 1.0664625 -1.2723738 -2.8991694 4.483471 -0.80822617 2.279883 4.7031565 -0.36018026 3.229294 -0.7567598 -3.0391076 0.011407554 1.3616308 -1.622406 0.10371462 -0.049180232 2.644283 -3.2790415 -0.22382227 0.47829455 1.0518527 4.4318805 2.6729636 -4.1750827 1.4092866 3.1837234 1.798794 3.2970037 2.4858987 2.009665 4.4188085 -1.7380232 0.012716562 -2.2328885 -3.5788069 1.6315697 4.799849 -6.147976 -1.1490264 -3.4488301 -3.864133 -3.0102987 2.564063 -3.2451317 -0.4561276 -2.646333 -1.1849581 1.4146369 3.228392 -2.496811 2.3495584 1.6028942 -0.7371344 -0.005892575 1.5866444 -2.1891882 -1.8777955 -5.283092 -6.095189 0.12483889 -4.0836406 -2.9858747 2.4456155 1.0369087 -4.16705 -0.831245 6.4295416 2.3195744 3.60605 0.2162872 -2.9515564 0.1664373 3.1512632 -1.5805743 0.80059433 -4.4533887 -2.2052693 -1.5233777 -3.8554564 5.012793 -3.448651 -1.4292696 -0.9997442 -0.93593884 0.68932855 2.914481 -0.056508895 1.2163631 -1.4212065 3.8815775 5.2550874 -3.118736 -0.57736737 0.58687913 -2.6055045 -3.2097669 -6.09367 -1.7661228 -2.7681775 2.5821588 2.9728327 -1.9939394 -1.299194 1.597108 0.18247736 -0.9593376 -1.3686073 -0.47164556 5.5554624 -1.6283646 1.0272053 -2.7635646 3.2995028 -1.577477 -2.6231265 2.035404	2,5-bis(aziridin-1-yl)-1,4-benzoquinone is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups. It has a role as a mutagen and an alkylating agent. It is a member of 1,4-benzoquinones and a member of aziridines.
444972	0.5138207 1.3305405 -0.2729367 -1.751308 -1.6727209 -4.0768957 -1.2637894 0.8453187 -1.368551 1.2189747 3.320285 -2.2289557 1.6487138 -0.53181815 0.6380925 -0.55658877 1.9680616 -0.16143388 -3.786635 2.4017584 -0.8956867 -2.569144 0.09844798 -4.2887816 -1.8855838 0.4417621 2.123747 4.366789 -1.8115022 -2.7449558 -1.2352321 -0.66323835 0.5172307 2.770769 2.8002276 2.6760757 0.9722595 1.8876672 1.03551 2.347668 -0.8279817 1.0936879 -0.31727022 -0.7706015 -1.7057073 1.0652958 -0.24878858 -0.40892047 -1.045894 0.70544255 1.8628931 0.83581823 -0.6120357 1.4512037 0.6633884 0.49983484 -0.907964 1.9695501 0.58539814 -1.1304102 0.7080944 -0.66888165 0.71968997 2.0714166 -2.255393 0.8850769 1.3127974 1.5166653 2.0497756 -1.4795849 2.5976608 1.7491335 -2.796521 -0.5029275 -1.5081706 -1.3486549 -3.8857656 1.7536024 1.8515878 2.709942 -1.8133602 -2.0618093 -0.79547244 2.399371 0.8440392 -1.7909546 -4.0654454 0.28421807 1.2336674 -0.23071596 -0.16994013 -0.32736826 1.1620384 2.1613543 -0.6300946 -0.28766638 0.052500308 -2.0596116 -2.1981378 -0.017863251 1.3853393 -1.0978552 -1.9498428 -1.4819833 -0.36268756 0.68242645 -1.319019 -0.35737303 0.31309825 0.889655 -0.058824528 -0.68085396 -2.9448957 -2.3910055 1.4690932 -1.2303371 -1.0688906 3.65212 0.9991909 2.7748241 1.7313614 -0.73206234 1.0878989 -1.5841326 1.0859046 -1.9230868 2.7893608 2.7509835 -2.3849242 0.6657767 0.031226926 -0.9398706 -3.5872881 1.5870726 2.2647903 0.42104504 0.34672025 -0.968079 4.8774467 1.9245249 0.6468565 0.3765291 -0.18262699 1.3617784 2.6137912 -5.2127943 -2.6022453 2.1810615 -0.34806877 0.016134337 -0.6627453 -0.6894507 -1.5987357 0.60780513 1.5122426 0.2897495 1.347902 1.368622 3.2119548 -1.7028614 -3.4250374 0.9917387 1.0023726 -1.1412184 0.6521728 -1.356369 3.475374 3.190272 -1.7840464 -0.2753944 0.024367869 3.0553374 0.7401685 1.1694133 -0.87426543 0.33526856 3.4353669 1.6073222 -1.3098521 -1.1151907 1.6372657 -2.6246696 -3.8945756 0.22847334 1.5051401 0.67508525 -2.6898758 -0.10116625 -0.5839777 0.37372184 2.978025 1.901696 1.96468 -0.2859686 0.3820643 1.763669 4.1088552 -0.5132933 1.2310605 -0.066580325 -1.5148306 0.65791035 0.6128818 1.7875565 -1.111998 -1.1824796 1.9979692 -1.2535403 1.7168108 -0.43432188 -0.26124486 1.176024 1.4655685 -1.3334652 3.1173618 -0.59716856 -1.1978152 -2.356542 1.6007144 -0.11894217 -0.018182445 2.837113 -3.3869166 2.1993961 -1.8296432 1.8602693 -1.7207375 2.4814258 -0.14798853 1.4041355 0.65273637 1.8050008 -1.3157377 -0.5867851 -0.79113424 -1.2702534 0.6869989 -1.2210147 -3.3735676 -1.2275072 -0.77175325 -0.040185183 -0.9901798 0.13632512 0.4337559 -0.63166165 -0.7826922 0.11290938 -1.7454318 0.10443381 2.45617 1.0352364 -1.1967303 0.85237217 -0.5412622 -1.0797344 2.824155 -1.188151 0.034013405 -1.5111308 0.0978909 -2.1553056 -0.9543153 -1.1447582 -1.4317815 1.1656529 3.6798885 -0.3605112 0.54583997 -1.808171 -0.704256 -0.15567838 1.6171952 2.4662306 -0.36610416 1.799695 -1.2064741 -0.16751185 -1.1398414 -0.32559997 -3.0911264 2.570283 0.96878076 -0.105368376 -0.61237395 0.21798956 0.6636935 -0.45669907 0.7769556 1.1330415 2.025587 -1.4753386 0.28696084 -1.062425 -0.9399307 -1.4985307 0.056565955 -0.3295667 2.6745136 1.9623692	Fumaric acid is a butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle. It has a role as a food acidity regulator and a fundamental metabolite. It is a conjugate acid of a fumarate(1-).
53477664	7.196631 13.882167 -2.2701504 0.6474713 2.7999735 -10.763832 1.7012339 9.47639 8.583509 2.9861226 7.7383533 -7.4962177 -0.7322248 12.722611 0.79688823 -2.9151807 6.860826 1.0338774 -18.052298 11.082591 -7.677188 -8.743442 -10.328393 -3.3329554 -9.424729 -0.37839818 -2.0246375 11.054 -3.8582876 -7.611471 -0.42636636 2.0837061 2.759207 7.311629 12.059043 3.1532073 3.7265923 7.6193004 -3.2638416 -4.2031093 -3.7025864 6.0247216 -0.49476165 -7.4733653 -9.01388 1.0357293 5.0787506 -1.0932795 2.372021 0.09160042 11.094664 -4.1662 3.9295733 6.6764636 7.3782287 -5.335976 -2.2189069 -4.752537 -8.674932 -4.7665167 1.8069041 -3.4993582 5.61212 10.098219 -3.3720846 1.4252896 0.90410244 2.3188214 6.638931 0.39651302 1.7923793 3.3185866 -11.228243 4.20952 1.2246006 -0.32095653 -10.276855 9.040249 5.0157194 4.192223 -3.393956 -6.227116 2.001688 3.518626 -4.0694165 -2.2929916 10.09148 2.5049114 10.069378 -8.24962 -2.8062017 0.1979043 4.0173416 0.82155246 -6.1157546 3.038981 8.168471 -3.0445914 5.70232 0.24030703 4.2979865 1.8116783 -11.138603 -1.3291492 2.3796692 -0.6732839 2.836846 -4.3237414 1.509848 12.178088 -8.314659 -2.5401573 -2.425655 0.14100939 10.23767 -1.304856 -0.8496166 -1.9965566 7.380862 4.621868 8.583325 1.2774949 -17.086721 -1.0100409 7.067287 -12.674655 15.344273 7.17401 0.40022877 11.858096 6.7649345 2.267671 -13.887067 10.288762 17.677626 0.54203844 12.56629 4.117646 12.0254135 12.222362 1.2875879 -2.5990293 -2.585152 6.3307753 14.737657 -7.76939 -2.3230445 16.928186 -10.618939 2.4502196 8.275807 2.8454888 -18.421589 -0.26468885 -2.2853053 4.1348243 11.802207 11.990417 9.067897 -6.0928288 -7.1350837 0.042025346 -19.371763 -1.8031961 2.6647978 -8.571948 17.846752 5.2191253 -8.717082 -3.4064422 5.2532716 6.166493 8.652046 -4.1520824 -2.7302704 -4.759661 13.42551 6.1306133 5.150064 4.190999 -3.0497603 1.6347078 -3.6492045 -0.9679435 6.9702306 -1.5102882 1.6463224 -2.0283022 0.9474469 -3.1732762 6.628364 7.5313764 3.212568 -3.3915985 -3.3335726 5.38675 2.5063338 -5.1173983 -5.693446 0.9560249 -5.645376 -6.509407 6.487606 8.970374 6.396958 5.559113 0.088286124 -3.664316 5.3172417 8.839804 3.4075031 1.0517536 -2.0715594 3.3178139 -1.3064237 3.5509584 -0.07438985 4.408621 5.765219 -1.9562331 -4.667839 -8.152611 -4.799429 2.4338398 -6.6266346 -7.8524046 -4.317489 -2.2967434 0.9258767 -3.3597834 0.43005836 6.1675286 0.39907917 0.3112326 -4.587643 -1.4488038 8.295087 -1.6949506 -2.6307034 -4.184154 2.234232 -4.8305454 -3.007486 -2.7401922 5.350633 -3.059469 1.7918768 -2.4814808 -0.8152377 -0.8967797 4.9412484 4.3668137 4.052269 0.8653902 -0.47419435 6.2113166 -0.46559706 -11.418682 -3.5652406 -0.3483185 -2.214307 -1.2783751 -5.280888 -0.83144367 1.2073811 -3.6852677 1.8420061 -1.7952446 1.249686 -1.2633128 1.8932323 2.597746 4.397618 -6.981282 11.376646 4.1062064 -0.21944347 -9.50079 0.16382375 0.75484985 1.4400002 -7.882641 -7.420356 1.6913779 4.323389 -9.657055 -1.0565348 -4.5494537 5.1975813 -1.1476858 0.733261 -5.6483817 10.539168 -6.562807 1.3080964 -7.560218 -5.8617525 2.325059 1.129256 6.5363436	Ethyl-ddTTP is an organic triphosphate formed by condensation between the gamma-phospho group of 3'-deoxythymidine 5'-triphosphate and ethanol. It derives from a ddTTP and an ethanol.
91859343	-5.751528 18.341154 9.806817 -4.670871 -2.8728745 -43.404808 3.6421237 -0.6895693 22.557467 10.063071 1.7245411 -11.468374 -19.436249 11.001675 8.966538 -3.7616658 12.708751 -16.675823 -50.53001 25.82233 -13.667813 -35.52981 -24.940105 -12.960313 -17.088987 6.6780014 8.528797 15.007657 1.8426547 -14.889671 6.0045404 -8.813889 4.465013 20.735004 35.049812 3.2025537 -12.271848 23.60862 2.3307004 1.9470083 -24.694632 9.09741 -0.3672526 0.9786299 -8.391852 0.7604856 -2.3703449 17.103071 -6.6721754 43.348873 17.79474 -5.554975 21.30064 5.4271917 29.148449 2.3116755 -5.99359 24.400566 -7.7282925 -6.734885 11.725554 -17.584646 4.513854 16.812477 -13.930293 -1.7573613 12.7302685 7.997806 -1.401593 -14.587955 1.5174577 11.183527 -22.781845 7.5909977 -0.40937608 -12.763873 -33.16263 23.75308 -0.3935587 6.6626463 -20.902197 -17.462307 -10.912416 7.1775527 13.680894 -7.44349 19.193035 7.7206855 20.060888 -5.2686577 -0.7873981 -1.7970983 -1.3911096 9.254114 -3.2771544 -4.409595 17.53335 5.3880415 -4.159165 -8.024261 21.761236 -1.9969614 -30.632612 -4.6332593 18.62772 6.513732 -6.1867294 5.94558 2.6651375 13.141349 -15.721386 10.122221 6.663528 -4.3677063 32.432667 -20.459038 -11.081471 12.568668 21.824505 17.81088 17.522665 8.093387 -26.547468 -7.690872 16.022867 -38.322945 32.45003 21.360167 -25.167639 17.772148 0.5807387 12.10817 -30.285118 35.037632 46.745327 6.905554 9.004464 -6.5250335 39.259186 27.580574 -17.450903 -0.969366 8.010592 11.921294 46.76334 -21.514463 -17.119604 35.06826 -24.869766 4.771728 15.55603 10.770137 -23.292046 8.365259 3.2164187 12.432775 41.36398 23.76883 41.979694 -10.137469 -39.05576 -0.477063 -20.200333 -2.2592835 10.280704 -7.0598183 60.264233 14.431507 -25.129227 1.1275294 15.350668 23.222443 19.663937 -7.048583 -8.695881 2.1021457 33.746834 31.084904 -9.011693 -5.690261 -21.509878 1.9527725 -23.358608 4.7966666 4.2820597 -5.1305413 5.7779613 -14.498952 9.995285 -0.2898644 16.945799 13.497737 6.6075225 11.503001 2.156391 16.920622 9.022166 3.9995203 5.7461414 3.7042012 1.1397247 -0.7590166 13.10291 28.434748 12.522207 -3.0858448 -1.6236122 -0.22641057 0.97489554 17.513756 8.150013 -4.722752 -15.452317 -7.1565857 -7.6495214 16.883741 -7.95981 -0.98884875 13.570777 -11.472533 -3.4478166 0.366957 -3.3543234 23.284666 -14.3282795 -19.227589 -19.905178 11.156352 5.695077 12.752472 1.4930019 6.207174 3.5718074 2.3298109 -2.5405889 0.3965948 21.724932 -0.14246279 -31.564331 -16.350517 -4.8079963 -2.3322632 -2.3695936 -5.10468 19.617914 2.7782233 0.7480983 -13.444314 -7.9002647 -2.5857277 11.812664 7.588087 -13.524672 12.629681 12.907546 14.656972 2.5635688 -29.670723 -12.902916 7.672882 -14.856586 -16.314981 6.050728 -1.7348671 4.9241614 -8.853023 16.236814 11.297403 23.177736 -8.306349 3.3500018 3.5067868 -0.93754864 2.6385367 34.244217 31.39768 -5.5102286 -15.354915 12.940327 13.104015 -0.44306248 -3.0409307 5.2407007 0.9489617 22.407598 -18.617903 -13.691904 -5.8322105 26.472923 6.3390236 14.39516 -16.754225 40.257126 -5.5428643 6.8797927 -36.053837 -5.704666 -8.700697 20.230072 11.281853	Beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-NeuGc-(2->3)]-beta-D-Galp(1->4)-beta-D-Glcp is a member of the class of neraminic acids that is beta-D-Galp-(1->3)-2-acetamido-2-deoxy-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp in which position 3 of the Galp residue is attached to position 2 of the N-glycolylneuraminic acid.
5281671	-2.2992249 1.1607647 -4.19958 -3.211669 -2.576164 -8.765537 -5.9054637 3.801103 0.39635438 3.8806725 9.779366 -10.658038 1.0139868 15.690922 10.656886 -3.2486331 9.562513 -0.53993416 -16.967136 1.680951 -4.031349 -11.49425 -1.4773079 -5.7920737 1.6803763 -1.3666241 -0.5343777 13.814154 -2.8578656 -4.8365283 -0.9853311 -1.8452212 5.154134 3.9048557 3.82086 5.27202 0.41985828 3.2333798 1.4647927 -5.6253366 1.5326906 1.1967936 1.5449524 -13.403169 1.4473627 -2.4762292 8.4649315 -4.2119737 3.5805593 10.101514 8.216942 -2.5621562 7.2240868 8.719737 -1.0788864 4.896019 -9.066023 -5.66189 -3.757292 -3.7019608 2.3112712 -4.638819 -2.6622717 4.2017593 -3.153642 -1.8332088 4.6752152 3.782737 -0.5617037 5.168594 3.213934 -2.9114132 -5.260934 0.36054847 -1.3688877 -5.9148917 -6.4285736 13.091517 10.88089 7.0896015 0.35858324 -4.9862113 -1.3749774 2.3856006 2.9909027 -2.521549 0.39421666 -5.76991 11.524718 -4.1474934 -0.107849956 -6.595707 1.4717189 -2.4021413 2.9496493 3.3185987 2.9559612 1.8163661 -6.1058736 -2.1853278 -0.47582498 -11.250134 -10.14202 -3.0187972 6.8331866 4.6538925 0.33538783 -5.0750904 3.6462765 -1.1853486 -7.0215735 -0.6379608 -5.560108 -1.1008632 8.180179 -6.149644 0.7038674 -2.649361 6.07009 12.475059 6.7254405 1.1295544 -2.8648157 -1.6536901 10.760909 -11.846618 8.001764 7.0424547 -6.273617 6.4128284 4.478829 1.4767034 -12.140207 1.9460193 15.301957 7.650245 -2.9390395 -1.7999003 8.368987 13.130428 -6.373592 -3.602093 -3.5894554 8.694585 11.5665865 -12.519554 -2.8812337 -0.5377753 -9.8604965 -1.0656251 5.772033 -5.178201 -19.9181 5.047122 -2.7692668 1.0503736 7.956786 3.939097 2.4782333 -10.225243 -4.831482 2.2902215 -1.1187094 -7.9477396 9.354352 -2.3265533 12.107157 7.7548733 -6.181389 -6.080982 1.2477303 8.795395 6.6535454 -1.266046 -0.36005718 -2.8983045 6.1343985 3.2498422 -5.325524 3.7953281 4.4200106 -1.5692964 -12.97806 -5.865765 5.956729 -1.6215535 -11.235667 6.617951 1.0845681 2.6313531 6.4037724 1.4750664 1.3325901 0.40998614 -4.894841 -1.859638 8.483677 -2.8573995 -1.7299638 -0.38688943 1.988621 -9.606963 3.170128 5.1102705 -2.8022983 0.014949313 1.3293431 -5.6615653 5.467848 0.5537816 -5.3954687 9.2733755 0.5744654 -4.650499 6.4591503 0.33862057 0.2859085 5.181593 -1.2809751 -3.704695 3.1675706 -8.83168 -7.697322 -1.6637118 -7.5834527 -1.5770874 8.133761 -3.3198252 4.718881 -4.4887977 6.214824 10.976456 4.452222 -5.105328 -2.8785243 -0.6775402 -1.6372994 -0.6903278 -2.5729923 -9.028791 0.61212015 -5.012995 -7.66073 0.3932486 -0.27399647 -1.4877275 4.368223 0.89430195 -5.8179955 1.0713618 2.2832057 7.747992 3.8332229 1.0153633 -3.9287295 -1.4109864 5.297084 -7.728797 1.9721683 -8.7965 -1.522837 -7.9868956 -8.025738 6.181614 -10.1846695 1.3726485 0.9137254 1.580694 2.509984 4.986483 5.3158717 -5.3648043 -0.97114545 15.358455 11.088883 -2.0562613 5.2130094 9.162357 3.3481317 -2.4385424 -15.157797 -4.578495 -7.8813286 8.351237 7.5881686 -6.602949 0.35254085 1.8915052 12.49037 5.091184 3.566893 2.1018767 11.167405 -1.5261947 0.66411513 -7.616354 5.0857716 -2.1576908 3.3872888 5.245163	Morusin is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 3 and a 2,2-dimethyl pyran group across positions 7 and 8. It has a role as a plant metabolite and an antineoplastic agent. It is a trihydroxyflavone and an extended flavonoid.
7420	-1.4459584 2.121295 -1.2974131 -1.5107374 0.06120287 -4.706436 -2.136715 2.0168426 -1.5937219 1.0006695 1.9595625 -2.9040735 0.46214586 2.5443652 2.6442652 -0.38702822 1.6914952 0.3033617 -4.053176 2.5573373 -1.8860445 -2.473308 0.38023648 -3.7733974 1.1072216 -0.5162713 -0.49182257 2.6189568 -1.4451149 -2.3972237 -0.94121635 -1.2269593 1.7117487 2.1903 -0.3931482 2.7716968 1.3296473 1.0125507 0.2709039 0.66464925 -1.9539051 2.035371 0.8391635 -2.3905425 -0.71711046 -0.73930347 3.2451997 -0.95734733 -0.7573039 2.7227287 3.4180129 0.22156186 0.9316593 1.7019649 -0.540953 -0.04201159 -2.6193724 -2.39436 -1.2221551 -0.085095674 -0.50368184 -1.3224177 0.0025455803 0.6089022 -1.2478328 0.82437634 0.07676103 0.04619211 -0.96218973 1.695496 1.5799052 1.3993795 -0.9800693 0.38747823 -1.5704019 -1.9866176 -2.9139516 2.5277085 2.495394 2.9225886 1.0727642 -2.292212 0.095634505 0.020925254 -0.3500501 -1.2324667 -0.019745931 -0.80753964 3.071279 -0.4299885 -0.43482116 -2.9284794 -0.1701726 1.2810681 0.6814789 0.18375456 0.455889 -0.6973692 -4.012771 -0.5532295 -0.89154017 -2.229149 -3.0018532 -1.3693917 1.8284539 0.26144356 -0.8632677 -1.9608233 0.44888678 0.050136417 -0.6733382 -1.906269 -1.593654 -1.0180403 2.7832024 -2.0451314 2.291985 0.71265084 0.43131483 3.035667 0.5505367 -0.48136526 -2.0386736 -1.3182131 3.4788036 -2.022252 2.0146995 3.071227 -0.49673575 0.34983608 1.9369426 1.3528352 -4.090371 0.19085068 3.238434 2.12617 -1.3437374 -2.0239904 2.2361767 2.6631553 -1.2952572 -0.31098515 -0.71060264 1.6254236 5.0888467 -3.9489086 -0.9801252 0.5998239 -2.7965825 1.4447193 4.0225153 -2.5939565 -5.4371433 1.1299279 -0.22364551 0.8031643 2.869293 -0.11990638 0.73234296 -3.5130558 -1.2540195 -0.8570515 -0.66362536 -1.1655809 2.5235882 -2.0037107 5.3693523 1.562598 -2.0782132 -2.1861596 0.12197777 -0.44050023 3.313663 -0.2679646 1.2588476 -1.1321975 2.6829174 1.0565925 -2.4740772 0.2867615 3.5072 -0.90568197 -4.0279 -0.40811503 1.8558794 0.19456802 -3.3650177 0.804741 -0.82041806 0.92447144 3.6521523 -0.9927485 0.36273336 -0.29929355 -3.524641 -0.8490403 2.8681543 -0.20635012 -0.51028603 -1.2106293 -0.68481904 -3.9904273 0.6291615 2.1409237 -0.6050274 -0.13754076 1.4935687 -1.2006464 2.9933605 2.0893688 -0.24088624 3.3224132 0.43529296 -0.37129903 3.0995283 0.09341875 -1.8589302 0.69635916 0.9912622 -1.9471693 0.764438 -2.3051524 -3.8905373 -0.65315205 -3.4368286 0.25744814 1.7932315 0.2741629 -0.17138043 -1.4795387 1.3247042 4.632294 0.31955016 -1.1646409 -1.3246701 0.1584062 -1.434565 0.40517366 -0.014030725 -1.2732017 -0.017281462 -1.407943 -1.8948789 0.779451 -0.5259108 -2.4282947 1.6848044 0.12532336 -2.1852958 0.91400164 1.9314944 3.2027888 0.79378617 -0.012222007 -1.9650915 -0.018627971 1.9235551 -1.9212775 0.39646614 -2.810634 -0.9180292 -1.9167733 -2.765925 1.1671886 -3.6535995 -0.9565193 0.032587573 0.49581385 0.325229 1.3298465 0.64196044 -0.43801087 0.8049998 4.976149 4.1810026 -1.6352072 0.9726775 2.2797832 -0.34078416 -0.042796135 -3.1944773 -2.437764 -0.94381 2.4876757 1.8773749 -2.0609093 2.0603065 -0.2618551 2.1172252 0.019606022 1.7035838 0.06745386 2.7613943 -1.1072457 0.29451552 -2.610079 1.4438268 -1.2848369 1.7505298 2.5828004	3-hydroxybenzoic acid is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hydroxybenzoate.
5461136	0.71893775 0.6754547 0.16875014 -0.12205772 -1.5356996 -0.020880252 0.16770327 0.33707973 -0.15624705 1.0527368 1.6466037 -0.5218957 0.28355384 0.5443943 0.37702036 -1.2409233 -0.2590187 -0.4127621 -1.0131558 0.52684444 -1.3479509 -0.5631117 -1.297144 -0.12628175 -1.3907315 0.16688153 -0.5269227 0.52326167 -0.16942267 -1.2576978 -0.85938907 -0.30102956 0.28902665 0.9392181 1.108414 0.040499713 -0.24522135 0.057756256 0.43513468 0.28932714 -0.71350104 -0.60497916 0.25599214 -0.24210232 0.11132796 0.7114973 0.9723252 -1.0649052 -1.2081453 -0.93241715 1.7353985 -0.9102192 0.89356625 0.88020694 0.8736148 0.67322916 -0.033871904 -0.52299356 -0.678704 -0.026648 0.75462073 -0.5513731 -0.089208126 0.5012963 0.17175573 0.2893706 0.7801194 0.23824954 -0.21495523 -0.9194035 0.04714355 -0.08299826 -1.3809078 -0.6814259 -0.6040948 -0.3736385 -0.4491185 -0.0046340674 0.5042843 0.19606864 -0.33502316 -0.7427611 -0.5946665 0.38660598 -0.25142658 -0.42234007 0.53400475 0.547867 0.87948537 0.12079761 -0.21841452 0.005104039 -0.32563415 -0.44153255 -0.76039755 0.61136895 1.4041059 -0.2737721 0.28537 0.23599175 1.0786983 -0.49958333 -0.35410598 -0.037926402 -0.5489436 0.027305689 0.41222727 -0.15783395 0.3308939 0.70237243 -0.8645693 0.18460637 -0.13491182 -0.5293348 0.7144468 0.8661709 -0.2160263 -1.216196 0.6018883 0.28183907 0.7688324 -0.7520977 -0.83846456 0.30307424 -0.19736977 -0.8072416 0.7262642 0.6954795 0.6430336 0.5951116 0.292676 -0.601992 -0.8378254 -0.09144397 0.24517053 0.27872863 1.1725599 -0.20939781 0.88260067 -0.1342442 0.13749672 0.733363 0.16564563 0.4859257 0.97193635 -0.6788335 -0.5776705 1.4398437 0.40915865 -0.28017315 -0.25372958 -0.28016323 -0.8338838 -0.25703818 0.42487296 0.10649285 -0.10329447 0.24325418 -0.26150846 0.3318698 0.01498441 0.5578416 -0.5244759 0.25971842 0.15504639 -1.3899997 1.3313364 0.79154354 -0.85295033 0.53983074 0.527789 0.3690829 -0.0048633134 0.12645641 0.38902757 -0.75846153 0.67779225 0.6497049 1.2747973 -0.20143433 -0.09624727 0.46497485 -0.4012628 -0.70569175 -0.6396822 -0.12362973 -1.2919077 0.78904545 0.7750529 0.286558 0.903688 1.311785 -0.15966322 0.030115575 -0.5681677 -0.3604931 0.67603475 -0.48476046 0.37004113 0.016728621 -0.3498089 -0.10860184 0.92986566 1.201683 0.1644425 -0.14998668 0.18377165 -0.08751165 0.8739091 0.31980285 -0.58136356 0.6678759 0.32854754 0.08457447 0.98659533 -0.48018238 -0.20875074 0.64974064 0.32560045 1.0562555 0.70318925 -1.2479852 -0.22106433 0.4294645 -0.9915005 -0.72688586 0.7979641 -1.2510675 0.07770601 -0.09575249 0.25835064 1.144614 0.45928952 -0.010267537 0.71804875 -0.12990834 -0.30176166 -0.23946849 0.60051924 -0.37385464 0.8709218 -0.8738409 -0.60697114 0.26487723 -0.22611986 -0.039323367 0.7147266 0.557959 -0.5648205 -0.07745421 0.0036293492 -0.08268761 0.9724095 0.74734455 -0.05875767 0.16493376 0.14276779 -0.48139346 0.41308132 -0.66392034 0.3298185 0.39324206 -0.5890749 -0.031874202 -0.10716048 -0.14831305 0.09095101 0.1901589 1.0439879 0.24493514 -0.17447779 0.3884674 1.004268 0.97131133 0.9304543 -0.7454837 1.3190539 0.44086623 -0.3030033 -0.19775173 -0.12905985 -0.8215753 -1.4153912 0.48998022 1.1302563 -0.6319496 -0.4499405 0.034039013 -0.1655528 0.8272474 1.8034394 0.24374932 0.44014683 -0.79673946 0.39183065 -0.7660986 -0.25920716 1.273079 0.7793927 -0.48270375	Methylarsonite is an arsenic oxoanion obtained deprotonation of both arsenite OH groups of methylarsonous acid. It derives from an arsonite(2-). It is a conjugate base of a methylarsonous acid.
71581186	11.6386595 25.226305 8.231848 -13.533589 6.1753335 -26.985796 -9.582951 18.044184 -4.1238275 19.696627 27.799486 -19.331003 2.5331686 7.221097 6.463896 -14.261929 8.216281 6.5710306 -39.918976 11.826533 -21.91314 -18.447264 -16.817408 -26.302729 -20.644953 14.383908 5.375641 27.351856 -13.42244 -19.902573 -0.70766324 -8.061863 -1.0395353 19.072287 30.514977 15.002487 1.9906783 29.674019 -1.3309343 11.279064 -11.684267 -12.101092 -5.459664 -9.529884 -25.666576 3.8028662 7.1092377 1.7529767 -6.619353 11.477159 30.19897 4.655422 21.169514 16.286682 21.101288 -13.029921 1.9742557 -2.0459218 -8.102356 -15.687329 5.549886 -22.023363 7.327616 25.625769 2.7080746 0.22745061 8.136846 0.409545 9.8059635 -7.6168966 3.5865445 3.7190185 -22.64623 10.207518 -3.192048 5.75383 -19.671871 15.267315 9.953172 7.329416 -13.159364 -10.054828 1.3721519 17.819286 4.4562197 -2.5629616 12.277663 8.689488 26.65328 -17.120302 -1.2602581 4.362325 15.024883 -0.700192 -9.440748 -1.2958403 14.441457 -0.86993223 9.247621 9.819778 14.124406 11.443239 -15.517979 -1.8140718 -12.2216425 3.7174053 1.7375035 -0.86300623 13.564379 29.335772 -22.910397 -0.83248806 -22.443974 -6.72172 14.320841 2.2209 -9.698559 6.718031 20.973001 22.472437 34.01469 -1.4143292 -22.65169 0.22098249 20.128492 -42.14171 35.812405 28.719076 -5.1276503 30.516836 23.74165 -9.653845 -20.360914 20.36168 31.501795 -2.8093674 12.783573 0.33069986 37.06865 17.623907 -4.894794 -5.3796415 7.067989 20.576239 35.358246 -37.51227 -8.773331 36.66288 -30.189615 1.7888615 14.510354 -0.18741593 -30.974365 3.8229802 -9.379467 7.3380256 17.978426 29.222378 36.789036 -12.578489 -23.637487 8.30711 -22.438951 -16.577215 19.464571 -9.619014 27.60784 22.641062 -21.45678 6.077671 8.374495 19.518782 9.1573715 -4.051903 0.8129448 -4.9901967 35.220154 12.077923 -8.544937 -13.5616865 2.0302517 2.685612 -10.668162 -3.1962328 19.277185 3.6993744 -6.1799183 -4.4601107 8.764618 8.016685 15.202304 24.653706 1.2330552 -4.363613 -5.5136003 9.485023 6.968501 2.1721923 3.7255304 1.3652241 -11.253903 -9.4087515 13.597903 17.015427 6.36736 -3.2217765 3.434448 -6.854618 14.951686 10.417572 -3.046173 4.8231583 7.961651 -7.505945 2.205961 6.2833424 -4.8571963 0.8928828 20.101063 -5.1541 -6.8483014 1.7185504 -15.159802 10.611394 -34.407906 -5.281454 -11.717594 -2.9166026 -4.7497544 4.796985 2.2424598 14.427171 -7.804105 -11.987984 4.0161815 2.1519458 29.654907 -7.04316 -8.876258 -8.486997 4.8886256 -2.7306643 1.4073458 -9.650315 12.801109 4.8756056 2.6629725 -6.4077177 -7.587312 12.473046 21.983974 7.7890205 4.7875876 2.0241086 1.7200015 2.559244 14.140226 -23.462776 -14.552159 -10.55297 3.3981435 -12.95958 -6.0034246 -8.098954 10.793548 -2.5986316 10.731857 -2.303574 18.918453 -8.755178 -6.4686956 3.2386434 13.96484 1.9387708 18.936384 18.902184 -2.4403794 -12.701602 9.903998 -2.280569 -4.5952125 -2.4376998 -13.61068 0.8761697 21.606123 0.22942013 1.3938011 -12.110093 14.685186 3.854622 22.05773 3.2491283 19.355284 -6.2420697 9.445209 -18.376501 1.4070706 9.854796 7.1008077 10.100391	(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA.
75810	-1.1372026 2.3294663 -1.119578 -1.906028 0.8786265 -2.9969757 -2.0966604 3.035159 0.14653456 0.686487 0.9761349 -4.1317415 -0.08049587 3.7352724 0.60043633 -1.8239368 1.5175848 -0.00026493147 -4.3924255 2.9488995 -2.9001975 -0.83747447 -3.278275 -2.5572765 -0.6138457 0.32060128 -0.4021284 2.2826564 -0.85378623 -3.9360447 0.4268701 -0.043408424 1.6063876 1.5531236 1.2023138 1.4491638 1.7007576 2.5972958 0.28477043 0.7109334 -1.5357542 0.62226456 0.015210718 -0.40543196 -3.5097666 0.32776433 1.8564136 -0.67500687 0.8976122 0.5805907 1.9512855 -0.3578768 2.12327 2.9407952 0.52489066 -0.91729146 -0.05129795 -2.632026 -1.8517442 -1.6799159 0.1661232 -2.1371484 1.5921134 1.5463321 -2.2125983 0.42173475 -0.32667553 0.015871212 0.31721997 1.6530575 -0.048260808 0.08231383 -2.1485243 -0.5924469 -1.1143996 -0.15545651 -2.396787 1.063623 2.1807396 2.7150366 0.3704172 -1.4501841 1.0688975 2.798107 -0.3128409 -0.12072511 1.7337964 1.1824706 2.019488 -2.60457 -1.9279966 -0.47144437 1.5981764 0.25780728 -0.51282597 1.236977 -0.21759558 -0.1562158 -1.312009 -0.3592307 -0.73796886 -1.1133151 -2.6765246 -0.5471536 0.5183416 -0.60029495 1.007206 -1.0702457 -0.639183 3.3752549 -0.45308024 -0.8369802 -2.6181726 -1.5966523 1.4930434 -1.3677168 2.7185473 1.8514075 1.7963991 2.5816925 1.9452922 -0.5914899 -2.6625159 0.54699075 2.13821 -2.4456983 4.2551727 2.1654537 0.7923748 1.709582 2.6277678 0.36916646 -3.5129755 2.7623856 3.7962534 1.0307293 0.5468758 -0.56956416 5.29526 2.9328265 -0.083020866 0.12877864 0.49852085 2.0313425 4.3147883 -4.308564 -1.6590896 3.3064148 -3.7128892 0.83494306 3.196847 -1.3476856 -5.553033 0.44212586 -1.2286582 -0.2675326 2.6838675 2.7130098 3.6547709 -2.0402393 -2.6257687 -0.4376754 -4.39167 -1.4419477 0.5583421 -3.6559992 5.925071 1.8863516 -1.1583254 0.25145817 0.2950507 -0.85965 4.6701117 -0.27547947 1.1981152 -1.2845027 2.1945362 1.2315098 -0.7367054 -0.2114394 3.2581248 -0.8339638 -0.10790966 -0.77796483 3.996421 -0.6720245 -2.6642337 1.4967297 -0.9796383 0.34468275 5.2880645 -0.4147882 -0.572087 -1.421555 -1.0231354 0.02646643 -0.9348066 -0.30888057 0.7810736 -0.24669185 0.23198846 -1.9797497 0.27039984 1.1185163 -0.9167351 1.0772896 2.1589246 -1.6872346 2.6252465 1.7664218 1.3981267 1.7921597 1.3378217 2.1312504 1.7456537 1.7624825 -1.6011367 0.6307343 0.09109181 -1.2414494 0.400131 -3.2273943 -3.0199423 0.5328698 -3.7981195 0.21921363 0.6717377 -0.18735355 -0.6530631 -1.4238175 0.0014347658 2.088053 -1.054046 -1.0785384 0.009271404 0.25667283 1.292689 0.41420382 -0.700258 0.37750965 0.8683901 -2.08165 -2.7323706 0.15343812 1.1079473 -1.8146174 1.0423253 -0.23441087 -2.9047747 -0.9610567 3.1092796 2.6936574 1.1439282 -0.693948 -1.5442787 0.4030832 1.7930051 -2.9270906 -0.53172576 -2.9848292 -0.14033318 -1.9445921 -1.8887239 0.7703208 -2.0756614 -0.1426487 -0.002992032 0.1933364 0.09070118 0.5912179 -0.061713904 0.37753156 2.027563 2.8127594 4.08504 -2.161977 0.33263367 -0.19186556 -2.8755672 -0.9373184 -1.81675 -0.51632154 -0.62895715 1.219683 1.3854783 -2.1826034 0.72284275 -0.43994856 1.252897 -1.0964918 3.085648 -1.2280898 2.896272 -2.835191 -0.65054697 -3.0054817 0.01914912 1.2861906 1.1424153 1.2598754	1-methyl-4-imidazoleacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1-methyl-1H-imidazol-4-yl group. It has a role as a metabolite and a GABA agonist. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a 1-methyl-4-imidazoleacetate.
11029802	0.13295205 1.4612026 -0.83898133 -0.54966176 -2.088743 -1.8691051 0.6057959 -0.2033933 1.1792295 1.5496448 0.94149256 -0.78994924 -0.76868886 0.71166456 0.5367639 0.22826675 2.8563297 -1.0488609 -3.8025672 2.2645574 -0.6664244 -4.214422 -2.4055436 0.08805798 -1.305999 0.11300583 -0.10084461 1.7543586 0.026799843 -2.8296783 0.29237968 -0.82803345 0.06399265 2.683221 3.0467372 0.09508374 -0.93651384 2.0183074 -0.23024511 0.15232544 -2.4092326 2.5370243 2.9534044 -1.1522987 -1.3649161 -0.1911358 -0.18347748 0.45504397 -1.4971248 1.3514477 2.293021 -1.147057 1.1022791 0.4231514 1.2676439 2.5078454 -0.6479212 1.9670894 -0.51295006 -0.551246 1.9155557 -0.9157647 0.06044191 3.7187 -2.3572018 0.30096456 1.5620314 0.9410049 0.43215245 -0.3284678 -0.30323637 0.92889166 -3.7347107 -0.4322906 0.15302123 -1.0586014 -0.942652 1.837549 0.8075066 2.2641363 -2.3204415 -0.912602 -0.34273234 2.2855728 1.3310082 -1.9537078 0.16281834 -0.7765566 2.1123319 -0.1175506 0.10039455 0.23157945 -1.1252882 1.3824873 -1.1083529 1.6242754 0.750771 -0.37398052 -1.4144325 -1.3019688 2.1616645 -1.7639825 -1.7302711 -0.42462134 1.3252296 0.83073145 -1.3126203 -1.7018496 -1.2953136 2.435337 -1.4798948 1.0362738 0.24853136 -0.16648448 2.705743 -1.3797528 0.75053334 0.3356032 1.4865539 1.5055721 -0.41036206 0.8898 -1.4348173 -0.19403173 1.4455109 -2.315482 2.4335287 1.8372275 -1.1476564 1.7724366 0.5371357 0.7901635 -4.011406 2.1619008 3.8244383 0.6020447 0.41867596 0.38808662 4.612783 1.8886201 -0.42630193 0.13082069 -0.42957252 0.7393239 1.8878479 -2.6279263 -3.0519888 2.7583165 -1.2087371 0.3231241 -0.6797776 0.58036405 -2.0547307 0.7323928 0.85441524 0.5660913 3.0937052 1.4591417 1.5944487 -1.1487638 -2.07036 -0.55023444 -1.1675979 0.457216 -1.4396191 -1.7137077 5.0801716 2.000402 -3.106548 -0.64345574 0.809363 1.7371377 1.4216546 0.21181111 -0.48549342 -0.7273857 1.786159 2.1947904 -0.7442019 -0.4486768 -1.1782869 -0.5619409 -2.573726 0.47498357 0.67194086 0.47639456 -2.1896086 1.0615457 0.89996344 -0.06132972 2.7879262 1.7769084 1.481121 -0.9564371 0.8493392 0.5189473 2.360095 0.19086127 1.3482596 0.15517247 -0.64036566 0.5556838 1.0545117 2.6095579 0.2841665 0.056941465 1.2908872 -0.22744367 1.0975364 1.8015136 0.85457623 0.2492739 -0.6205268 -1.2567362 1.9836829 0.17743695 -0.7240092 -0.35008425 0.9517337 1.2304893 0.75230014 -0.8039609 -1.1180232 1.2784287 -2.6175833 -1.1883912 -1.40446 1.2342787 -0.30868378 1.5604047 0.39623487 1.5528095 -0.22341093 -0.4953208 -0.039832264 0.9203525 0.61923176 0.16820687 -1.9441528 -2.4965632 0.033532873 0.21468149 -1.6132644 0.89657104 -0.9339883 -1.9632812 0.10016996 0.47524655 -1.3176968 -1.8560648 1.7399756 -0.20290977 -0.6825372 1.7931483 0.58714676 1.7204783 0.9074944 -1.5030773 0.38357857 0.044832557 -2.1736903 -0.62496614 -1.4321973 -0.58297306 -0.6177788 -0.9226541 1.3405868 0.023084946 1.8324573 -1.0942649 -0.48863077 0.5331409 -0.3019457 1.5788198 1.3616292 -0.57567644 -0.90360177 -0.26823795 -1.0318218 -0.30005085 -1.9662775 -0.78292775 0.22716154 0.40027452 0.5862985 -2.0500278 -1.5943055 0.33738992 1.6180267 0.48510495 2.0707493 -3.0134335 3.161201 -0.088905185 -0.88275373 -3.5238817 0.4407458 -1.0785173 0.9108469 1.6553128	(+)-(1S,2S)-norcoronamic acid is a non-proteinogenic alpha-amino acid that is 1-aminocyclopropanecarboxylic acid carrying an additional methyl substituent at position 2 on the cyclopropane ring. It is a member of cyclopropanes and a non-proteinogenic alpha-amino acid.
70679009	-7.7157516 16.268536 8.37331 -1.692909 1.1971345 -46.88523 5.9610653 -2.1647112 28.63807 10.393173 -1.418015 -11.108864 -24.160425 17.123802 13.027768 -5.8029666 13.731956 -21.395052 -57.576275 26.79858 -14.469334 -36.933594 -26.25693 -10.765823 -21.481037 5.5812154 5.3081217 14.991662 4.418685 -14.601089 6.3490787 -4.4810734 6.411354 20.976982 41.31408 -0.47928286 -12.539693 24.468832 4.7122464 0.07785521 -26.071672 9.922784 -5.2115746 1.782914 -6.8120584 -1.197604 -2.8177264 16.477753 -1.640803 50.679398 16.977701 -7.8286624 24.619862 2.571384 37.581272 1.201626 -10.131912 24.233978 -9.410108 -4.3336935 10.424017 -17.065914 2.3432126 13.427265 -15.070117 0.05281034 10.957729 10.654677 -1.4694934 -18.538185 1.1221169 10.477868 -26.502594 10.832007 -0.02146519 -16.575085 -41.989323 26.692188 -1.1149006 6.75422 -24.51721 -16.411802 -12.86237 7.6635146 13.777881 -6.1368523 20.880487 5.0711126 18.819304 -8.211524 -4.071778 -0.22823764 -1.3988793 8.392876 -5.2380347 -11.325663 19.894188 7.267904 1.9591832 -9.56221 23.789478 -3.5465696 -32.293922 -0.924414 22.993011 10.497168 -3.7172675 2.1141715 3.0292666 12.274454 -18.512053 15.400293 9.140964 -4.47754 34.73541 -23.281593 -9.250578 13.153188 24.535107 18.733332 21.859018 8.642435 -25.939842 -8.974446 16.144236 -47.368423 40.052567 18.584263 -30.774878 19.145088 -0.39847845 9.646445 -30.890528 40.710407 50.46242 10.926078 11.669645 -8.894339 36.739285 33.50863 -19.935707 -1.0557901 7.980995 9.944142 51.253902 -17.160187 -18.474464 38.636627 -30.941475 4.687418 20.219492 10.382385 -22.683327 10.18553 -0.27103814 12.408947 43.971024 23.104189 46.78082 -11.372078 -43.94037 3.223771 -20.546661 -0.61024445 13.719933 -5.8600245 66.16523 19.273785 -27.233555 -0.9170209 19.806465 27.952814 18.451641 -4.126838 -8.099748 0.84042406 29.627047 30.294039 -7.5971856 -5.222708 -26.308167 5.391808 -23.558851 0.43814147 1.6698022 -9.756582 5.901568 -18.428911 8.655388 -2.096964 15.320367 12.87241 6.507913 16.283436 3.1797438 16.010403 4.253394 1.9512248 5.4733605 5.853187 2.5828319 -3.4588811 13.261548 33.09768 12.4181385 -1.721457 -5.8206 2.2073298 -1.1251609 18.759542 4.713552 -6.969477 -18.202005 -9.826837 -12.769462 20.197756 -4.0152903 0.86190695 10.181765 -14.001686 -5.4360642 -2.281651 -1.1013741 22.369732 -9.956413 -23.026628 -23.19952 7.728971 11.143447 11.815655 0.017139107 6.2683268 6.6183596 3.3230224 -6.0726056 3.3662584 25.13353 -2.4510248 -33.532578 -15.256439 -7.8864202 -2.494244 -1.7606192 -6.0262675 20.034552 6.2210107 4.781565 -16.99028 -6.185481 -6.77721 8.665472 7.8543315 -15.748149 15.02631 15.276656 20.119692 0.5248742 -34.547886 -14.6293125 10.452638 -18.011866 -14.152695 5.1233873 -3.5236824 4.738557 -8.901941 16.36179 13.5447855 24.737436 -4.84792 2.815039 -0.48714563 3.0865257 2.3010726 35.860523 31.911692 -4.5385957 -15.79802 17.280634 15.870015 -0.2219876 -7.0625515 6.1861553 2.2502935 22.9131 -21.223192 -14.598886 -10.1090355 29.475035 8.186376 11.3018055 -14.883673 41.09505 -4.787693 9.482938 -35.935673 -6.3912807 -9.6853075 19.147343 8.590623	Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, all linked sequentially (1->4), to each N-acetyl-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
9860333	-2.1681504 3.3494034 -4.709054 -1.9162474 -0.7007646 -5.7459726 -3.8448005 1.9725862 2.13077 1.425285 6.894496 -7.5589347 1.0805207 12.404091 7.6242948 0.32255444 7.6817203 0.0957979 -13.158184 3.9173949 -1.8068098 -8.33456 0.98738813 -3.3798745 2.8807635 -1.3455312 0.5729318 9.518196 -2.3032207 -2.676408 -1.39851 -1.329925 3.63968 4.57723 1.7907811 4.1711936 -0.07675749 1.4671913 1.7108251 -1.7007722 0.27453882 -0.20898977 -0.9178084 -8.136797 2.3881457 -1.2438241 7.029523 -4.17144 2.646464 7.57245 5.1764116 -0.34803712 2.8151293 4.721872 -1.911538 3.4746006 -6.837675 -4.2760935 -2.9198565 -2.8606424 -1.803771 -3.0386176 -1.9221517 0.19175795 -1.7371688 -1.520044 1.9173709 5.877199 -3.3275032 5.7584743 4.8766465 -2.8225873 -1.1419172 -0.3517201 -2.506582 -5.646721 -5.726699 9.673906 9.24639 8.511489 0.42288956 -4.4223228 -0.8468971 0.870272 -0.049111262 -1.2176901 -0.8240191 -4.0495443 9.139281 -3.638006 -1.4892352 -3.794504 -0.51815623 0.11076726 1.3725547 4.1848044 1.8713622 1.9897571 -5.370074 -0.0074983537 0.60242057 -9.517362 -9.714874 -1.428898 6.2988386 0.04465364 -1.0989563 -2.8118956 1.1396993 -4.6441936 -5.2225113 -1.0494739 -1.5803714 -0.9520515 6.4269414 -3.047187 -0.16217852 -4.0395865 2.426227 7.190457 4.510273 0.6798264 -5.546199 -3.103099 6.4502654 -4.538523 5.0395336 3.1217384 -5.5185566 2.9332533 2.5170727 2.3107133 -7.24177 -1.9139155 9.587152 5.7043524 -1.1741257 -2.4694855 5.003392 9.36781 -3.8811114 -3.2692242 -3.549212 4.563721 6.975591 -4.801204 -2.511231 -0.77484953 -6.2874107 -0.029399537 7.02241 -3.1561303 -16.518509 3.1494727 -3.5478404 2.5205123 7.070648 2.2261782 -3.2656133 -5.8669744 -2.2839355 3.0419595 -0.804286 -3.0981648 7.2285733 -4.6894693 10.616215 3.7843657 -2.4063427 -6.2315407 -2.2894526 1.6759138 5.4448147 -2.7138424 0.2611753 -0.64185774 2.4084244 1.2121751 -2.424695 4.686718 3.4358537 -2.1233478 -9.37333 -4.565082 2.6009314 -5.0170555 -6.475831 4.956529 -0.026035387 3.1648448 3.417402 1.5685267 1.1083288 0.9464929 -7.418807 -0.101037204 3.7277708 -4.0076423 -1.173415 -2.0369616 1.9377077 -8.6740265 2.234751 3.08124 -1.5682067 -0.29481322 0.05602541 -3.001395 5.0972915 1.5026609 -1.2087022 7.6257915 -0.9785651 -1.0735935 2.5326226 -1.2408926 -1.1608155 3.9754794 -0.97357243 -3.7124848 1.4046111 -6.9647527 -2.1227162 0.52318746 -4.6865687 -3.7293491 6.414494 -3.0455232 2.1340778 -6.38487 5.322285 7.0703554 2.019455 -1.8760453 -2.9042454 0.5591991 -2.1194103 -1.1859646 1.2548214 -5.1995277 -1.3229908 -4.8799224 -5.096644 0.06846816 2.464849 -2.330459 2.7233195 -0.06649171 -0.009545699 0.75523555 1.6869551 5.0753207 1.372631 1.389366 -2.250614 -2.5262487 1.9456053 -5.579837 2.3080115 -3.631846 0.57965994 -6.5794477 -5.246133 3.4666667 -5.7860045 1.703866 2.1825087 1.0005797 0.7884791 4.6111393 4.884716 -1.1359284 -1.0663353 10.964111 6.239739 -1.6442204 5.5549793 5.369182 3.7895308 -2.6773596 -9.929377 -5.898094 -5.0364256 4.525357 7.2312517 -7.2725086 1.7672929 0.95961684 6.464889 1.9384975 -0.99090964 1.6573646 6.807039 -0.044278696 0.6822254 -4.518032 5.0169687 -2.2331958 2.6915474 3.3817134	2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one is a carbotricyclic compound that is funalenone in which the methoxy group at position 2 has been demethylated to the corresponding hydroxy derivative. It is a carbotricyclic compound, a member of phenols and an enone. It is a conjugate acid of a 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one(1-). It derives from a hydride of a phenalene.
49866464	1.5959927 10.937834 -0.6505239 -1.2697988 3.3235223 -12.540722 -3.9867558 6.5054374 6.940789 5.1808343 5.5259194 -10.301207 -3.3381183 11.856024 3.3291435 -3.2845623 3.2892778 -2.229477 -19.003588 7.1786733 -6.355019 -7.816253 -11.313984 -3.2330747 -8.335256 1.2275578 -2.2928233 5.8588915 0.3153467 -6.6851206 2.2722785 3.0149772 3.1517253 5.4057875 11.545178 1.0391 0.6616763 6.3377895 3.1988792 -4.806212 -5.6308203 3.3025165 -2.8102443 -2.4654486 -6.896348 0.18064053 3.6960058 0.6354967 1.225831 6.114118 7.7624097 -2.6872635 5.0463266 4.9538155 7.832522 -1.6686177 -1.8535428 -1.7854698 -5.379475 -4.756033 1.839433 -4.6303315 4.302438 5.024474 -5.105847 -0.5292903 0.536196 2.670704 0.5372162 1.0735328 0.8189169 1.558065 -9.4348755 1.43725 -0.6817873 1.4701973 -8.561332 7.850972 2.590874 3.7504687 -1.8367099 -5.013487 0.8900651 3.9014862 -1.5842638 0.4967917 7.557615 2.4530342 5.6027594 -6.5461507 -3.6698763 -3.054179 2.5338812 -1.3684978 -2.310796 -0.59696895 5.8231206 0.18954906 0.96423286 -0.8080627 3.0058608 -0.21977285 -9.274229 0.41833207 3.657467 -0.8865284 4.0608315 0.28917795 2.6486099 6.6795626 -6.3488727 -0.14703396 -2.4312088 -3.696151 10.823097 -4.2174935 0.41392356 1.1740861 8.902191 6.507384 9.082949 -0.87380004 -14.352341 -0.5075632 6.800343 -9.232158 15.823995 5.451042 -3.929233 8.5260315 3.0504694 2.889863 -9.884631 8.792339 16.929836 2.2035258 5.633723 -0.89495075 11.546511 10.381139 -0.54470295 -2.6806228 1.8458459 6.117151 13.02278 -5.53141 -5.1309524 13.065268 -12.50984 2.0357707 9.652435 0.4171942 -15.267503 0.30847037 -2.9431129 3.3419197 11.730602 8.372803 9.649721 -6.6394873 -4.830873 -1.128643 -11.905748 -3.3430207 3.161441 -7.230949 18.91381 4.8483906 -3.701267 -1.7346938 3.8666024 0.84924287 9.406316 -4.6229315 1.3697536 -1.3337651 6.8280663 1.82896 4.3372755 3.1202548 -2.6970832 -0.41163516 -1.3736231 -3.958966 7.631598 -2.559266 0.08015297 -2.9764428 0.217056 -4.310654 9.785358 1.2050455 0.21335688 -0.6276224 -2.6264653 3.4880145 -2.1355653 -4.764568 -1.4965047 -1.3624699 0.5134001 -4.6418047 5.3864512 7.4823275 2.8414118 2.9973438 0.44286418 -4.5856695 6.5641975 6.2927227 2.402282 4.1137943 -1.0651165 6.053177 -0.57280964 7.569048 1.8368444 6.200657 2.3360531 -3.4228168 -2.0900044 -13.134765 -3.6631157 3.1427453 -5.830424 -7.337152 -2.0021508 -4.5815725 3.7987416 -3.831583 -0.6186396 5.538128 -0.05465547 -0.3506846 -2.611991 0.83998835 8.023948 -0.85924774 -1.2318347 -2.8909345 0.60505223 -5.379368 -4.2178917 -0.6512125 4.7488074 -0.5665997 0.79752994 -3.6082208 -0.26790142 -2.5120542 3.8768117 4.4833574 2.4742827 1.2549051 1.5799625 6.870059 -0.9917894 -11.589093 -3.5740447 -2.333483 -4.135684 -2.7108634 -1.9722759 3.5822816 0.17331663 -1.6916484 2.409099 1.6992912 0.25302866 0.79976976 0.53747225 4.504796 4.9263444 -2.6901724 11.732668 2.5481417 3.4139657 -5.988307 0.108516134 2.2555368 3.1440992 -5.663567 -1.3738253 0.62925756 3.5423295 -7.7437005 -0.48168984 -4.4485393 3.2259114 -3.535288 1.9648743 -3.1191616 8.172229 -3.7386775 0.9784931 -6.821848 -2.5005298 2.5815105 -0.10669856 2.307081	2-methyladenosine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate having 2-methyladenine as the nucleobase. It has a role as a metabolite. It derives from an adenosine 5'-monophosphate.
56932132	0.11503178 8.771942 -3.6231892 -7.3584394 3.3433688 -6.905055 -9.015418 5.5813603 -10.369339 6.0869155 7.1286073 -7.793711 3.6057644 5.8731265 3.93425 -4.878534 2.6818936 2.7759182 -8.886728 6.565747 -7.3957133 -1.9941216 -1.3923967 -10.3259115 -0.47467828 1.0745703 0.03267585 7.102061 -3.4739783 -9.913078 -1.2893833 0.18301216 0.89632964 6.235027 -0.20797089 6.1887455 2.8612802 6.1754794 -0.021194935 2.3809805 -4.2168283 2.552932 4.34477 -1.4665252 -5.33086 -1.0668089 10.543202 -6.9704585 -2.9334397 1.501107 9.094098 1.5693831 6.082432 4.036588 -1.3547565 -1.9029211 -0.013359785 -6.1334796 -6.823274 -1.2568679 -0.42352402 -2.7259893 1.8098179 6.280959 -3.8804271 3.653164 -1.987467 -2.1347299 -1.8336238 3.489298 -0.38036823 3.072248 -6.0849123 1.5330873 -5.155555 -0.10339214 -5.0100584 4.525477 8.673544 8.023034 1.3147395 -4.6483164 2.2404892 2.9876242 -1.291577 -0.2511113 3.6689062 1.9350206 10.785045 -3.5665376 -4.148193 -5.970106 -1.5882177 3.3774397 0.19492263 3.0951767 0.27036843 -2.9688244 -5.814061 1.3829892 -3.1760268 -5.525095 -6.6154113 -3.701079 1.9881128 0.32294822 0.21188262 -6.0022883 -1.0189074 8.029908 -5.9755497 -5.0540276 -10.578395 -4.648116 5.2093744 -4.572159 5.7190905 6.6739955 -1.2400182 8.791987 4.175507 -4.752408 -6.5659313 -0.7199164 12.038452 -9.704209 11.139712 9.738077 2.5785213 4.623721 11.176776 -0.39441392 -12.428501 7.17901 9.117194 1.7500757 -3.0718052 -6.974821 4.1534963 4.272445 -3.5924528 0.8491852 0.99532413 3.8632932 12.362507 -9.615352 -2.2828152 5.2926497 -9.556063 3.2453337 11.968302 -7.4816303 -11.135965 2.0641136 -3.864994 -4.6241937 3.6281211 1.6094068 5.0368924 -11.228811 -4.0149136 -2.7108037 -11.624013 -3.630105 5.051107 -6.7860003 15.277778 6.99403 -3.6284268 -1.3585713 0.15935043 -4.0890627 10.936448 2.4445243 6.2524714 -5.542503 7.9827957 1.7386092 -10.200889 -0.35178018 12.189305 0.032021075 -4.8477874 -0.11024617 7.39128 2.0739295 -8.820613 6.898603 -4.398871 -0.15086022 14.775923 -2.6986642 -0.63387 -4.9891024 -4.4634595 -4.3381953 2.4035995 2.1213436 -0.31364948 -1.0961246 1.9477377 -13.602463 0.9292064 2.4895759 0.6173126 2.2589288 2.7456193 -1.3674488 8.237675 5.3472795 -0.91693175 10.733429 7.752318 5.9866543 8.468958 5.2629128 -5.600373 4.0445147 -2.4478312 -4.0055695 3.5512536 -10.909882 -10.726693 -4.0081887 -12.418095 2.6104262 9.770936 -4.3701935 0.047829732 -3.9960554 2.8077416 10.3455715 -0.43464214 -6.2087073 -1.3842539 4.875272 -2.176411 1.2282022 2.1287682 0.12983514 3.2581196 -6.936853 -4.9664063 -0.5736426 -2.3709478 -3.5519872 6.541821 0.73927015 -7.504402 4.4642982 5.37667 7.632147 7.1486764 -2.1403615 -7.5873218 -0.65931237 7.5669017 -3.7050574 0.18080887 -11.117618 0.49951246 -4.407595 -7.4248905 5.723177 -5.547709 -0.19658504 -2.71483 2.1105917 3.0521219 6.2645416 -0.0807731 -0.038172632 4.9519444 8.863065 14.931086 -8.071666 1.6117498 4.0113916 -0.3680637 -1.3343588 -8.680236 -7.736244 -3.6981676 8.459861 4.0651894 -0.5036646 9.326696 -2.9816704 3.429006 -3.2525427 5.9689856 0.32382375 8.356077 -3.7691636 3.1747046 -7.5204315 2.8332236 5.803525 2.4197297 3.6688588	N-(4-{[(1H-benzotriazol-1-yl)acetyl][(thiophen-3-yl)methyl]amino}phenyl)propanamide is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-oxo-2-{(4-propanamidophenyl)[(thiophen-3-yl)methyl]amino}ethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a dicarboxylic acid diamide, a secondary carboxamide, a tertiary carboxamide and a member of thiophenes.
56927987	1.3868704 -1.3481582 1.2920165 -1.5131497 -3.072521 -0.60515314 0.0008366108 1.666733 -0.8275901 2.8216472 3.701066 -0.79798037 0.955487 0.7991055 -0.32804862 -2.2511952 3.2403963 -0.14808391 -2.7603822 0.10851273 -3.266189 -2.2976983 -0.6050145 -3.416265 -1.9867446 -0.72876513 1.5379924 4.210934 -2.2404454 -2.0508628 -0.30413148 -1.918026 0.322396 4.414673 2.5999782 2.3369052 1.5882239 1.5718586 0.06710039 2.558553 -0.8748078 -1.2608315 -0.30881792 -2.4054174 -0.869068 1.1441622 3.003448 -0.80505574 -0.4364028 2.256893 3.5874429 -0.4050059 2.931893 1.6163827 1.7970041 2.1906464 1.5776014 -1.7949758 -0.95211273 -0.7888572 2.3130944 -2.4734478 1.4656811 3.2142754 -0.107400835 -0.51639867 1.8758833 -0.10849762 1.0689262 0.36333054 -0.47924513 1.4823434 -3.7150245 0.840011 -0.44888884 -0.099327 -2.6238205 -0.4538369 1.3944834 0.8936702 -1.1702925 -0.23895459 0.0021240935 2.0985408 0.8849206 -1.8823161 1.4408311 1.8426875 1.8455287 0.60076547 -0.72258586 0.4472575 0.80012 1.6907291 -1.1350907 2.253186 2.0645418 2.1661596 1.1913836 0.12386628 0.98538756 -0.065601155 0.8027605 -0.34207594 -1.9991373 -0.23635058 -1.6144856 0.2028246 1.5364426 3.1077638 -2.715263 -2.4057634 -3.376536 -1.5895847 -0.15350191 0.81903756 0.3923481 -0.16886967 1.290024 1.1653551 1.8146448 -0.8463202 0.055058822 -1.258705 -0.81877476 -3.0443637 2.9480104 2.376059 0.7946271 3.5755517 2.0245616 -1.1553875 -2.999475 0.932441 0.040408045 1.013947 0.6976184 1.8719405 4.366784 1.1445678 -3.2335057 -1.4585968 0.14017016 2.0686164 3.5647519 -5.0943356 -0.691387 2.6744752 -1.6458569 1.3193477 -0.77389836 -0.90527594 -4.5192842 0.83374655 0.4431792 0.3096798 0.330017 1.516928 2.7011147 -0.3182723 -1.9769716 1.4211109 -1.9632213 -2.5022562 -0.55990064 -0.87103266 2.8526483 3.819044 -3.454513 0.81385547 2.4805903 3.8506274 -0.069783345 0.55366516 0.92776084 -1.9651618 3.862303 4.083618 -0.71779567 -1.5612998 3.3349452 -0.7791436 -0.91549265 0.8714956 -0.10070342 -1.7224362 -2.318187 1.6608202 0.8557677 1.5695449 1.6162256 2.8505588 0.16397911 -0.3695231 0.6197999 1.5334303 -0.15361646 -1.2540553 1.0970323 0.9958664 -2.271827 -0.32973582 1.201966 1.7565581 -3.0705369 0.42676026 0.25053552 0.11198406 1.5242196 1.3383529 0.5373454 0.5650921 -0.21168861 0.16634762 1.2668276 0.685952 -2.1683495 0.29947925 1.8035845 1.5888904 1.0221127 0.23057245 -1.5204649 1.030753 -3.8398316 -1.2678596 0.30078202 0.35733408 -0.44550133 -0.0044651628 1.1524943 2.7146628 -0.9761248 -0.6019304 1.4723691 0.27234653 1.5362046 -0.6560642 0.7660598 -0.43482518 2.068693 2.1727905 1.3945622 -1.2146809 0.5790147 0.02622424 0.5310116 1.3543197 -2.480863 0.53877604 1.7304999 3.042556 1.3192767 0.8211124 -0.9603001 -0.5721666 0.43171412 -2.3456728 1.5006346 -0.2185112 1.0518456 1.2552032 -1.3049258 -2.4460745 0.038662225 0.31165034 1.1795391 0.049012244 3.412822 0.20374817 0.4053659 -0.7132591 2.2510831 2.4122536 2.4362476 -2.7250102 -0.5941186 0.88844013 -0.975546 -0.5755659 -3.1674364 -0.15809307 -4.285285 -0.035836875 2.7170913 -0.5210452 -0.7617644 -1.120809 2.2370322 1.856564 5.3303466 1.0306573 3.9278069 -2.8981075 -0.71278214 -4.7958293 -0.85995966 3.0134327 1.8794533 0.29952222	Ethylammonium pivalate is an organoammonium salt resulting from the mixing of equimolar amounts of pivalic acid and ethylamine. It contains an ethylaminium and a pivalate.
91825651	-0.22314017 3.1336834 -0.42151833 -0.46788567 -1.8154433 -3.9291172 1.4532591 1.3872775 -0.22339492 0.99887973 2.2523923 -2.8125355 -0.15555222 1.5879629 -0.1381925 -0.7511022 -0.47522467 -0.87435114 -5.0972986 3.382241 -3.9316561 -2.9094143 -3.4534893 -1.4937493 -3.4289536 0.9304698 -0.07506262 2.0472329 -0.5749666 -1.5208062 -0.07484242 -0.43652672 0.40529364 2.6041977 3.372875 1.5444406 0.14192554 1.4696234 -0.61121094 0.8592743 -1.5618491 0.24614719 -2.2680993 -1.1534996 -3.1695373 0.79880744 1.6570802 -0.009530008 -0.8142872 0.5679987 3.077311 -0.17891513 0.3615723 1.7711414 2.2857108 0.13925445 1.1387616 0.54239047 -1.5326507 -2.3183126 0.18091787 -2.4356334 3.216174 4.1139956 -1.4695989 1.0207992 1.1939511 0.8110286 0.3242186 0.04883957 0.26243806 3.4615786 -4.3057485 -0.23616134 0.09871967 0.15326802 -2.879286 1.0570204 0.3818214 1.8480301 -0.732382 -0.6519617 -0.7877693 1.401862 -0.004057156 -1.7629236 2.3560574 0.65538484 2.9642143 -0.23199394 -1.5127256 -1.3506212 0.07998822 0.111519046 -1.0730567 1.8774921 2.04036 -0.3871523 0.37549943 0.48478454 2.8010375 1.1688375 -2.0811336 -1.2202516 0.0639864 -1.9013745 -0.6630037 1.8506511 0.47678876 2.2011368 -1.2128931 -2.4838276 -1.6831661 0.17199929 1.2002884 -0.25471306 -0.7775442 0.32207096 1.1946828 1.6126461 1.1746223 0.9899693 -4.618382 1.084837 0.038697988 -2.2768764 3.5870824 3.0949788 -0.76861554 1.258572 2.600803 0.62945986 -3.497568 1.2758806 3.9491339 -1.4245731 1.6120245 -0.19484103 4.682534 0.81205237 -0.79135185 0.1294733 -0.25558203 2.2498155 3.582981 -4.084572 -1.1376153 3.1300166 -2.0926158 1.0430087 1.3127105 -0.069140255 -5.4336443 1.464047 0.03733068 0.7081138 3.0050857 2.9372983 2.3492284 -2.0832798 -0.65486395 0.48051798 -2.709644 -0.8878582 0.7706795 -2.0983336 4.5334973 0.7710433 -0.9939908 -0.28164995 -0.062383473 2.8856685 1.4065294 -0.63746357 -1.5276752 -0.7350624 4.5340433 2.658865 0.069710076 -1.7317256 -0.6222882 -0.9905835 -1.6148353 0.70224315 2.7583745 0.33852166 0.13496722 0.18699443 1.225822 0.58642554 2.5821042 3.543607 1.0637031 -2.2209475 -0.14476189 1.4208308 2.7641845 0.35395664 -0.8777921 -0.44123423 -0.9009369 -0.18145911 3.3110023 2.4833143 1.1750393 0.33348596 0.3652617 -0.013401888 1.8911756 2.2640252 2.268421 0.2697603 -0.58175707 1.207315 0.7849709 1.5752656 -1.3859334 2.0980294 2.8124812 0.22145298 -1.169631 -1.3157476 0.085098594 1.7933261 -3.124071 -1.7564936 -1.8305775 1.0315554 -1.5633512 0.8530597 0.30125046 2.079124 -1.5825219 0.67518663 1.2071704 -1.3706522 1.1153905 -0.6837939 -1.44857 -1.0283169 0.11960012 -0.021338433 -0.2840608 -0.86073464 2.6177907 -0.72470915 -1.6054957 -1.4388856 -1.1432883 -0.547614 1.8965138 0.7827061 0.8638356 2.5817938 0.4424474 0.9789639 0.13867708 -2.3706696 -0.25472927 1.4550724 -0.49146897 -0.8402431 -0.75228983 0.2169958 1.096014 0.16800654 2.8987474 -0.5261857 1.9039925 -1.7412897 0.14652587 0.6516489 0.69835925 -2.339805 3.179473 1.5185552 0.37729725 -1.7900476 -0.8349138 -0.5240338 0.8462436 -0.7499933 -2.0632286 0.8139113 2.8225193 -2.2854884 -0.76379263 0.3624367 0.95441675 -0.2277201 2.3899658 -2.2316566 1.988812 -3.3998783 -1.3513281 -2.9876 -2.6495442 1.0695353 2.276503 1.3157092	[(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid is a member of the class of phosphonic acids that is propylphosphonic acid substituted by thio and hydroxy groups at positions 1 and 2 respectively (the 1R,2S-stereoisomer) It is a member of phosphonic acids, a secondary alcohol and an alkanethiol. It is a conjugate acid of a [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-).
5283265	0.84239864 1.7907803 0.9606715 -5.6102757 0.78332406 -3.0154834 -1.0684612 3.563657 -3.6186585 2.3336878 2.8204708 -7.652406 -0.49604625 -1.0300648 -1.4847533 -2.6894107 -2.159669 2.1727273 -5.702341 -0.40277672 -4.8530817 -2.4800673 -1.0164 -9.334988 -1.8452672 5.006055 0.35711396 6.738808 -3.9315135 -3.3220787 1.5496664 -3.3721128 -1.5397322 4.1036916 5.787813 4.0151854 -4.5515676 9.16996 -3.1736667 4.536511 -1.3374474 -6.823366 -0.50349516 -1.494095 -7.4619856 -0.56076956 -1.3406447 2.577225 0.67504346 5.68769 4.087263 2.0834808 3.6767006 3.3964105 2.472869 -5.2689986 1.819964 -1.0329736 0.41423377 -3.011517 -2.4473574 -7.993645 1.8282849 9.08539 3.91248 0.23953302 0.010472938 -0.07054147 0.9820629 -2.1627014 -0.84323454 -0.44904095 -3.7127848 3.6536365 -1.8400086 -0.46248183 -0.57671297 5.067833 1.024008 1.321912 -4.5887337 -0.16701025 -0.37790054 4.569741 1.8385718 -0.58701354 2.875586 1.5963703 9.446035 -4.138348 0.68816566 4.0597725 3.6373081 -1.6840687 0.4319094 -0.044870593 -0.097886905 1.0994936 2.6412904 6.0809693 3.462485 3.3870444 -3.4441497 0.042645298 -5.346186 3.7076924 0.6772313 2.4885619 2.4197757 6.084235 -3.7057953 3.218266 -5.757342 -1.4898033 0.9660455 -1.6501693 -0.49494174 2.96224 3.3611443 7.7393847 7.5974793 4.134153 -5.333709 0.8792229 1.2581384 -9.709331 5.119802 7.42356 0.41095752 3.0810428 9.059102 -5.720071 -3.4174492 2.6716077 3.8012094 -1.943877 3.1530514 2.6614728 10.054072 -0.7849692 -6.3972816 1.0727954 -0.017224979 3.577751 7.229885 -10.625402 -4.3920145 7.305022 -5.939544 1.0475686 2.1494467 -1.2578754 -5.044526 3.218998 -3.5143375 1.7361748 3.4073405 7.006987 9.704894 -0.20446648 -5.786285 1.2506052 -4.1060476 -5.882399 4.477365 1.3980986 4.1926126 6.3364563 -2.64082 4.427391 2.0759025 6.5252314 -1.2710282 0.6643535 -2.4818716 -2.0347092 8.430801 4.4387717 -10.057603 -10.515594 0.91262525 0.80453515 -2.8341908 1.185702 4.857302 3.311113 -0.9205781 1.3976759 3.4809856 7.1600657 1.9948214 8.884353 -2.7754002 -0.45871878 -0.25714612 0.87824076 0.35974097 5.1410303 3.9313855 1.5925993 -4.228471 -0.45103222 2.7251277 3.8081303 1.117718 -5.8002677 0.91230816 -0.15188077 0.12673512 0.29610288 -2.2627861 -1.4994128 2.0546472 -6.517113 -0.89025503 -0.87685925 -5.0040717 0.03024076 5.5216813 -2.8977222 -2.801029 2.792306 -3.4193184 2.9703438 -12.577485 1.0778694 -3.3480265 0.87943995 -4.828841 5.629391 0.0441249 1.616581 -4.4841285 -2.7448485 1.0312778 -0.40583408 7.1336155 0.60732055 -2.4641192 1.1077406 -2.0386157 -1.8077993 2.7968884 -1.7490826 3.1012433 3.3167703 1.4860673 -1.9409369 -3.2424927 4.2362027 4.272744 -0.9423061 -0.66898394 2.14796 0.9280041 -2.6634548 3.4876695 -5.0228896 -5.121672 -1.8009739 0.5136869 -3.6649504 -0.84900993 -1.8396204 4.2394733 0.64456314 1.4295933 -4.385245 5.031616 -1.8051232 -3.429143 -3.838734 -0.036559016 1.5749041 1.8376865 7.268193 -1.523502 -2.2513494 4.6757846 -3.6226335 -4.843152 -0.7691944 -2.531429 -1.6420606 6.749879 1.8796175 -0.013885833 0.28688166 4.7994747 4.508638 5.4531054 2.3190687 4.204876 -1.2568051 1.3036224 -6.544376 3.270155 -0.39004186 2.5655515 3.9427536	14-methylpentadecan-1-ol is a long-chain primary fatty alcohol that is pentadecan-1-ol substituted by a methyl group at position 14. It derives from a hydride of a pentadecane.
119058181	2.0107677 5.8224697 0.59239733 -6.281591 -1.8831792 -5.10499 -4.0338144 2.7170157 -7.382639 5.480422 8.299143 -7.2673345 3.0287638 0.6386412 0.52494776 -3.224478 2.9254556 4.8317266 -10.487983 1.6908981 -2.176087 -2.6940908 -0.14066659 -10.250765 -4.3465333 5.5442834 1.800241 10.676952 -5.0226426 -5.732007 0.17963606 -4.882606 -2.5014095 5.3545837 10.945426 7.469347 -2.030865 10.007179 -1.6826744 6.194324 0.6286653 -8.359314 -1.833493 -1.9596769 -9.110829 2.2000053 -0.71397555 2.400177 -2.309481 5.332856 7.2927217 4.864396 6.7006745 5.9009066 2.8937583 -5.445447 -0.15198795 0.76681745 1.2696166 -4.5331607 -0.20766267 -10.287225 0.4645865 12.253182 2.7717347 0.95554 2.1942093 -0.20000881 3.8324473 -7.0184793 3.4342952 -0.18968712 -4.637352 2.681004 -1.9150665 1.8697908 -2.6935506 7.440947 3.9543538 2.9257011 -5.1574063 -0.1144056 1.9169207 9.206421 2.293419 -2.0363111 -0.17184901 1.1393201 11.002726 -7.280912 1.0658975 3.1880438 7.315372 -2.0608068 -1.2239363 -0.33895683 -0.71835446 0.51131386 1.6093893 4.7210317 4.2760377 1.6301982 -5.7538 -2.23071 -6.894214 5.0522265 -1.5590695 1.9361651 4.026401 6.8068514 -4.670212 1.6256472 -10.1545 -3.6497111 -1.0559525 0.5819461 -5.450248 6.6541667 5.4112477 9.541394 11.475946 2.20181 0.3633468 0.8943771 6.1587095 -15.843207 7.976168 12.455088 -4.7381454 7.6869884 10.335033 -7.017439 -4.3402886 1.8871512 7.23629 -4.394632 2.6412957 1.129951 12.751148 2.1621995 -4.5072246 0.5591942 1.8934784 5.1640053 8.796934 -15.414989 -4.436435 8.987888 -7.977104 -0.3166083 -0.19829078 -2.5785406 -10.051277 3.3987658 -2.3161886 2.0483398 2.28561 8.830051 13.306202 -2.4937842 -10.395084 4.8569403 -1.8434399 -6.006015 7.5527873 0.73075473 3.8287885 9.224079 -3.1819296 5.574534 0.7074267 7.121864 -0.3462235 2.3877037 -1.353758 0.8882517 11.90452 3.860262 -8.840737 -7.72279 1.0274314 1.2592285 -4.955563 0.7987696 7.578113 3.7439122 -3.8072112 -0.6180861 4.7618113 7.9056487 2.713812 11.196927 -0.30382568 -2.4617138 1.673032 4.3204284 5.137189 5.1338053 5.7181582 1.9657962 -2.6646237 1.9331172 2.762664 1.4529288 2.6789312 -6.173753 1.1252556 -3.2239094 2.766782 -1.4721524 -2.6505682 2.1309998 5.164878 -9.083508 3.3376362 -3.4858654 -1.7480696 -4.775184 7.3064866 -4.160834 -3.8063397 8.425049 -5.5528326 4.54201 -16.315786 3.9723487 -6.703435 0.25359577 -5.3364253 6.3220606 3.7241526 1.9658842 -2.750371 -4.8811684 2.6778793 -0.41450623 9.688471 -1.7336537 -6.6410146 -4.3878675 -2.8994043 -1.1746154 1.8242409 -1.8625311 1.604942 3.5946922 -1.6324888 -0.7381073 -4.6750298 9.773237 8.383863 0.5153888 -1.5392267 2.998121 2.7704194 -4.746533 9.158593 -4.161312 -7.379461 -4.156786 3.4198472 -5.3712754 -2.872719 -3.051061 2.6229875 2.2374682 5.9077134 -4.8544235 7.6491175 -3.4038346 -4.840951 -2.403179 -0.09819943 2.6700575 0.10937672 11.845323 -1.7010047 0.09956246 5.975353 -5.2314987 -7.43551 4.5118833 -2.4519699 0.57647926 7.593253 5.763496 0.17504278 -2.8865125 7.159431 6.7793856 5.8640738 1.300472 5.5866895 -1.9479622 2.7247453 -3.9597137 3.3504293 0.70858544 2.3908427 2.9627714	19-HETrE is a HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 19 by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a HETrE and an (omega-1)-hydroxy fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 19-HETrE(1-).
45266885	0.47251722 6.948507 0.69828343 -4.3554206 4.262695 -5.8258667 -7.8131886 3.034831 -8.445429 4.41283 8.453899 -6.4978113 2.5415747 5.2579885 2.4255195 -4.806644 -0.68467575 1.5905042 -9.781337 3.8890183 -4.6926537 -1.5468924 0.042213805 -6.6218557 -1.5456468 0.24713853 -2.6304274 7.7783203 -3.1126578 -8.965507 -1.6556084 -5.735842 -1.2436936 2.4752164 2.664851 4.3809557 2.664171 8.00891 -0.9919865 2.7672358 -5.468026 0.34445828 2.473455 -3.199083 -7.3886623 -1.9028105 6.0669074 -2.6932023 -0.8664424 2.428673 8.832805 0.15592867 2.9356449 0.542064 -1.5250331 -4.3805666 -0.88442713 -4.847293 -4.807668 -1.0491511 -1.802408 -3.5186656 1.5148597 7.044759 2.5614626 5.3627396 -2.831989 -3.9591 0.18688911 1.8916835 -2.1658535 2.8634539 -4.150481 3.146638 -1.6583123 1.1079693 -4.345142 7.315095 1.9959488 6.9700303 0.36681926 -1.0917851 1.8138881 2.9879773 -3.8268507 -2.3783846 4.6769958 -1.6956793 11.272678 -0.21338338 -0.8388824 -4.2727795 1.0030136 1.5193503 -0.05771399 2.4341972 0.42593873 0.14123297 -3.795401 1.2061661 -0.9758974 0.18944418 -3.3758838 -1.8235557 -2.6293073 3.1396303 1.4054599 -5.341324 1.2229939 5.737175 -3.9402416 -4.994918 -8.934564 -3.0233998 5.958293 0.64804757 3.600101 3.828795 0.4098034 5.6600986 4.4376 -0.56319875 -6.303444 -0.58323735 7.9748406 -12.744128 7.0690327 8.355468 3.4619179 3.013264 8.907892 -2.5206234 -8.3356695 4.613533 4.7009773 3.6863825 -1.7038532 -4.171263 3.6912153 1.8855727 -5.17193 3.266556 0.7502595 2.5459843 13.193709 -8.907338 -0.23836638 4.111446 -6.6780686 3.6420765 8.29577 -6.1409125 -13.090531 2.7799652 -2.7755015 1.4954274 2.6565442 2.732579 6.6497245 -7.2786126 -2.7651453 1.1116415 -6.122586 -4.902966 6.0836535 -1.6309342 11.378851 6.4254932 -4.4526134 0.36337423 3.1445816 3.9864354 4.3640213 3.0111482 2.3342373 -3.6130888 10.464164 1.3427386 -10.535177 -7.2719483 6.7709346 2.231794 -6.3898325 -2.5689878 6.1757917 2.4503949 -9.383848 4.337449 -2.00386 1.6101072 8.038142 3.986354 -1.779315 -3.1520758 -3.1548939 -3.1956296 4.6694174 2.871399 0.04367483 1.1930795 -0.92498314 -9.002522 2.3391538 4.3102884 3.3197196 -0.9845836 1.4889905 -2.2270155 5.884604 4.7415986 -2.8586574 3.9898207 2.7566686 -0.83279544 2.6229293 2.8267965 -5.201202 3.063875 2.3592584 -3.4089277 1.4635004 -3.9786797 -6.440665 -2.9530582 -13.495791 0.46011037 2.011019 -1.5903807 0.24274819 -0.29407978 4.58219 9.125208 1.5015414 -4.232977 -0.022603333 1.3645108 1.2916031 -0.90379584 -2.979895 -1.6745665 -0.036686286 -3.0781147 0.01935406 -0.95404375 -0.14674054 -2.2351012 3.4028172 -0.82780993 -6.4564247 3.9457293 1.9982502 8.993778 5.009126 -1.5970204 -2.6503294 -0.3980489 4.3296585 -3.5047357 -1.7175202 -6.9507794 0.70010644 -1.877462 -6.9495597 -2.0174494 0.9847643 -1.2981246 -2.6751966 -0.29664072 3.803388 2.914795 0.9806497 -4.6572328 3.139236 6.9635115 10.293097 -1.869587 1.2850443 3.2017193 2.1591587 -2.6635242 -6.116844 -7.3584375 -6.4844546 6.6306143 6.3262215 1.2294266 6.9108057 -2.4718633 4.000435 0.46544424 5.010866 4.651904 6.838598 -4.830713 5.1288447 -6.938444 -0.8849086 2.8854666 1.1529793 4.9528475	Penotonium cation is a carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component.
132472333	6.318142 12.827931 2.6453242 -7.7170267 -4.8142867 -8.439467 -8.389441 2.9832773 -11.408007 9.692413 13.917684 -6.6022162 5.1483026 5.104118 3.37996 -5.505188 7.416673 5.779123 -16.538927 5.870856 -3.792263 -5.652636 -2.5877197 -10.363579 -8.813826 6.1746707 7.720162 14.868715 -6.3163443 -8.069291 -1.5132792 -6.036198 -5.420468 5.3410544 17.743834 8.85354 1.3418314 6.595372 -1.1505541 5.3702016 2.5981908 -8.047969 -0.5669272 0.916736 -8.592358 5.9691114 -0.24427557 1.7127066 -4.280979 2.2322958 9.044942 7.029147 7.068568 5.90019 0.854322 -4.831786 -2.9316936 2.5130148 1.9386749 -6.501421 1.4318154 -8.730819 -1.4271598 9.792738 2.0613055 0.32144025 4.663851 -0.46900672 5.5219007 -12.409311 8.454631 0.18029648 -7.100641 -0.04170324 -3.148009 3.938199 -6.958591 9.551349 4.5023184 4.4447083 -4.7259903 0.72164714 3.163052 10.981977 1.8620331 -2.5828304 -4.0367455 -1.0761604 11.169577 -6.6063604 3.3113844 1.730002 8.586331 -3.0017374 -3.015875 2.4871788 -2.0861337 0.92169523 -2.315143 2.7449203 5.9971695 -0.4960801 -7.7647853 -4.192786 -5.7592983 6.018266 -3.8430946 3.3554897 5.5758657 5.4981403 -6.7665606 -1.8932225 -13.412564 -6.7064857 -0.67116714 0.8060053 -10.362137 8.518205 6.294173 11.83893 14.904445 -0.7114196 4.8531218 3.250866 9.616944 -19.338188 10.717009 14.3758 -7.9121156 9.346283 10.729857 -5.9470143 -5.0343223 1.5416496 9.589528 -7.6536546 2.084648 -1.3462907 14.281225 4.187599 -1.9608197 1.0405544 4.8743954 7.3549137 9.761831 -16.613548 -3.8872821 8.916778 -7.63909 -2.3853884 -2.3173938 -3.5091927 -12.263173 3.6690145 0.9301332 -0.9926506 -1.4792343 10.063084 14.913882 -2.6314318 -12.327969 9.707774 1.97381 -6.074366 10.220877 0.394299 3.3595247 10.272276 -2.285834 5.9128604 -2.6823797 10.832744 -1.1653208 2.746637 -2.954805 4.258722 13.337981 4.249949 -4.807595 -5.838763 2.5280547 2.1917398 -9.97392 -1.0663688 6.3387837 3.124376 -5.604704 -2.8425384 4.2402525 7.190051 4.3683486 13.211725 2.241598 -4.051848 5.0288677 9.027238 9.063137 2.5710132 6.7464767 2.0267649 3.0499408 3.0036457 2.10109 -1.1566701 4.855409 -4.4825926 1.0567131 -7.982459 6.692771 -3.8223329 -0.5230441 4.072947 7.8295155 -8.754601 5.0402813 -5.2299466 1.8508695 -8.04804 6.527592 -4.583578 -2.5849288 9.801293 -4.778205 4.9488544 -15.699281 4.4567623 -9.255645 0.2491287 -3.4635427 6.7128224 5.2066593 2.5117986 2.0029807 -4.204584 5.0965657 -4.693316 7.094459 -5.9464207 -8.515249 -11.328707 -4.273885 -2.5247965 1.3715204 -6.9677978 2.5597336 7.595511 -6.3553677 0.4623097 -5.243557 11.907117 10.318357 3.4353678 0.827672 4.156652 3.656447 -7.9787617 12.221144 -1.5400224 -10.3283825 -5.6135526 6.6945806 -6.861873 -4.1879015 -4.597057 1.7834116 5.576327 12.599556 -2.127765 9.590615 -3.2423837 -4.8148603 -1.173886 -0.49511468 2.1423569 1.3222107 14.473023 1.2355942 3.4469886 6.797909 -5.42588 -9.429343 8.844191 -5.313479 3.539855 9.562735 6.618549 -0.21869448 -2.8834732 9.569707 9.050611 5.9921317 2.693729 5.015441 -2.658937 1.8169616 -0.20678583 0.045683578 3.6200836 3.6878715 1.1647804	22-hydroxyprotectin D1(1-) is a docosanoid anion that is the conjugate base of 22-hydroxyprotectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 22-hydroxyprotectin D1.
14896	3.4790223 3.1725314 -1.196026 -0.37096822 -1.7420833 -0.25574347 -2.2426846 0.15204331 -0.22715566 4.0279617 3.000704 -2.438048 -0.74319905 5.8339834 0.6587058 0.61614853 7.254461 -1.3340027 -3.341388 2.217577 -2.0148215 -4.1200275 -3.6059768 0.0132612735 -3.5051694 0.4806965 0.067260936 6.593744 0.7245563 -1.6728668 0.48491395 0.6879351 -1.2836773 2.5521035 4.5349298 -1.5529797 -0.69791126 1.4199573 -2.563895 -1.0179056 -2.5203972 0.58709824 5.880853 -1.2146403 -1.0509087 -2.1880739 0.52250457 -0.8880696 -0.21298057 1.4765509 2.648725 -2.5958912 2.3060021 0.44098908 0.8103048 4.024228 -0.12619199 2.7387223 -0.57844293 -0.15746002 2.411359 -1.6913027 -1.8164282 5.6470237 -0.9064762 -1.0414782 1.7258172 2.166762 1.3981289 -1.7891997 -2.0818942 1.1646554 -2.680969 -0.94033986 2.2941082 -2.1360695 -0.88402814 4.310673 2.5032938 1.905619 -1.9708356 -0.09522858 -0.42436543 3.8014126 1.1296878 -2.6094158 0.8818003 -3.0020666 5.2171445 -2.0528688 1.8839333 0.5586027 -2.1047835 1.1032494 -1.833435 1.724833 -0.1381323 0.7341549 -1.9289026 -1.4219371 1.6167822 -4.6710567 -2.5899796 0.57473445 2.6744714 2.7875419 -3.4528258 -3.3353732 -1.5122968 3.5847507 -3.701825 1.4792279 1.965624 0.24409872 1.7560952 -2.9084966 -0.8045511 -2.218504 3.3243542 2.9075108 0.69787014 1.5382556 -1.9124272 -1.1309978 3.4213355 -4.1714654 3.2500257 -0.295798 -1.4631569 3.0971632 0.9408955 -0.18565331 -3.9254735 0.8423564 3.356497 1.1638484 1.8531432 1.8091463 2.8469563 3.2460227 -2.1162233 -0.4985271 0.62080264 2.504333 0.6486521 -0.95255685 -2.8592591 2.8338988 -3.0689914 -0.46655086 -2.3757715 -0.9994077 -3.4573011 1.3412242 2.1072845 -2.0034256 1.6600306 2.4215264 1.9553967 -2.188772 -1.6312096 1.113473 -2.1181662 -2.0707126 -5.5924263 0.19547011 3.2425032 1.3371835 -1.8660141 -1.9580535 -0.87940264 1.5580263 -0.24191052 0.19694187 -0.6622588 -2.0598805 -0.8450591 2.3286064 0.38257408 2.2845526 -0.4500956 2.4479218 -1.4360644 -0.5375936 2.8400204 -0.59004456 -3.56993 -0.13604258 2.120655 1.0779794 3.7056394 2.3835096 1.2257862 -3.0406826 0.2395342 0.7100506 2.6579323 -0.2219719 1.162783 2.1298048 1.8953395 -0.098692924 2.786282 3.1964304 0.8400395 0.44534758 1.6189563 -1.0246753 1.0890756 2.0776455 0.51712793 0.85171133 -2.5473087 -3.1177375 1.3156501 0.6630234 0.9023467 -2.2255719 -0.3016505 0.76760066 2.5734704 -1.839124 -1.3286462 0.13043836 -0.82738626 -3.0924957 -1.617642 -0.04282558 -0.16967112 2.3962312 0.3306499 -0.5878677 2.1566842 -1.1098737 0.8257757 1.9218395 2.2417362 0.009191096 -0.16632153 -4.139665 -1.9138055 -0.7451267 -1.5300392 0.4608039 -2.715965 -0.88006186 -0.09124582 1.8899928 -0.7829395 -2.2148035 0.37571326 1.3456825 -1.2208614 0.07731375 0.6770238 3.5414503 2.9653 -2.2620676 0.5429318 -0.07996975 -3.0417414 1.1656668 -2.5010602 -1.051888 -3.4350693 -2.1784668 1.2493192 -0.82154965 2.3829958 -0.52179235 -1.0375654 -0.34892794 -1.0719862 3.1688619 1.6269128 -1.5092778 -0.1923758 1.2248309 -0.92423224 -3.4744792 -5.5493984 -1.787566 -0.1782229 0.19089976 -1.3151453 -3.2490377 -5.4031496 -0.5095595 3.559257 1.2311963 0.93049985 -1.1224515 5.674563 2.5840325 -1.6320564 -4.62936 1.7201152 -1.6831987 -0.3560157 2.9635935	Beta-pinene is an isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants. It has a role as a plant metabolite.
25017463	-5.4127536 8.465319 -9.156222 0.41010356 -2.2420104 -12.2029705 -7.9725776 3.15803 -0.5823454 6.273687 1.0818517 -9.349893 -1.5732392 21.364277 3.693366 -0.5960751 11.023694 4.2551684 -20.734211 8.376844 -11.681425 -11.702777 -6.5752068 -9.185331 -4.2836003 2.13783 -2.3683233 16.288574 -4.4898725 -7.746053 -1.137169 -5.315164 6.822177 8.697165 10.5039625 4.159703 0.8186478 1.6305045 -8.811477 -2.118949 -1.8896573 4.1669445 3.4442024 -8.570647 -4.250531 -8.979227 10.204461 0.051489215 4.163802 10.150215 9.018252 -5.821771 9.582532 4.074055 -1.5818783 0.8637821 -6.989292 -4.937647 -8.397272 0.8229804 -1.9766284 1.7672012 -2.420933 9.285038 -3.3270013 -0.59311986 2.5477207 10.229256 0.57244354 0.60158193 -1.8959012 5.8507853 -7.769654 -2.97895 2.6794567 -9.065799 -11.344445 18.000496 14.033839 13.73547 0.8340728 -6.5686164 5.8197503 7.369769 -1.2576191 -3.6195674 9.129563 -6.958429 18.178614 -11.054203 -2.0903583 -6.527638 0.018948615 0.8596312 -6.208562 9.728295 -1.8107771 4.278683 -4.8697033 -2.8529358 -1.7173723 -12.731554 -16.386597 -2.741193 16.35218 4.281488 1.5113759 -9.386012 -2.8685248 9.541665 -8.67313 -8.173704 -8.861356 -7.071336 18.344995 -10.738794 8.079959 -0.12894055 9.35158 13.167788 4.5189567 -0.19869806 -14.890746 -4.5334363 18.182789 -19.026302 19.780352 7.27711 -2.7043421 13.194466 12.423498 -3.0741007 -18.572826 8.681804 24.00578 7.883805 4.900392 -2.6044426 8.466365 17.53902 -5.699707 -3.8714364 -1.4674582 10.890636 17.11388 -4.0773125 -4.326062 10.60653 -16.15861 1.6896908 11.048166 -5.7592726 -31.938255 3.1005645 -3.713589 -6.651847 17.706497 2.5482793 5.277446 -16.302034 -7.347457 4.6326785 -15.861428 -6.357077 4.7190304 -6.519059 21.875967 11.3808775 -9.592932 -10.129245 -0.6618297 8.597412 12.082121 -3.6353498 0.41949087 -10.2933445 4.9347606 9.767513 -6.3261175 7.195975 6.167101 -1.0813346 -11.313992 -7.604017 9.644255 -11.989861 -8.313688 9.160767 3.1403317 -0.67204905 13.793835 3.8902576 2.2513473 -1.4863626 -7.0443044 2.070564 5.9354987 -2.7787988 -1.9967302 3.1491313 3.8751793 -18.345297 8.336111 11.275721 3.6953511 5.8612585 0.90117407 -7.7420754 6.1895504 4.6936235 3.7438047 9.445871 4.5168834 -1.4791172 7.636125 6.000138 2.0576644 2.3862267 -7.107044 -6.0859175 6.8070354 -20.949465 -7.7582655 -2.9320335 -15.2235985 -8.187872 3.7129061 -7.606041 1.0019135 -7.447867 4.316865 8.495325 9.59412 -1.479682 -3.9320467 -2.810013 2.989027 0.9716452 0.8530094 -4.664223 0.4711075 -13.4262 -9.802746 1.6158834 0.5747422 -5.8877997 5.620469 1.5232676 -2.5766077 -2.0078166 12.370524 11.852667 0.08613214 5.123186 -6.5285068 3.926224 11.636498 -14.814483 0.34430653 -6.2136006 -7.347533 -4.79968 -16.9986 0.6771251 -17.622173 -0.795586 -0.8598349 0.5586847 6.816399 8.448452 4.871826 -8.953954 -1.8254546 14.774221 14.924836 -9.262747 4.891293 6.6082425 -4.034066 -7.597463 -22.61054 -11.756769 -10.627385 12.590284 8.379767 -13.837217 -3.6183832 -0.9257268 18.38652 2.852434 -2.9291575 -5.0033264 21.700144 -5.355197 -0.059168015 -12.9078455 7.130504 -4.1944013 -0.2928446 8.061323	Jaspamide L is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a primary alcohol.
167305	-1.804566 6.695989 -2.6660812 -1.8688899 -0.7198516 -7.144478 -7.578536 1.6736795 -3.0749574 1.1930335 4.5423565 -4.53013 0.8662917 4.3505864 2.1877594 -1.782078 0.9944205 2.8652093 -7.3570166 3.978226 -5.3531485 -1.8363063 0.6993798 -6.0441823 -0.075147994 -0.04451707 -2.6443462 4.3419704 -1.9438357 -4.7981415 -3.424535 -2.77749 4.6782427 4.8079658 0.5047313 5.571339 1.6132954 0.9072632 0.6254509 1.855899 -2.977777 0.90717614 1.9195611 -4.5113006 -1.4107555 -2.1680417 6.8492613 -3.661234 -2.0750778 0.9502003 7.3305483 -0.5418906 4.797212 4.346702 -1.377709 0.81783617 -2.459546 -4.896414 -5.6071153 0.7285509 -0.18572143 1.0433501 -1.8733395 1.2908603 -1.7918931 2.0192022 0.109437004 3.573623 -2.9908051 2.4629207 1.5611691 4.726522 -2.7419922 -2.7163303 -1.8033533 -3.9489095 -4.1163898 6.081243 8.126655 8.82238 3.7789528 -5.3208055 1.3981085 1.6789901 -1.7496253 -1.5986478 0.6572349 0.15503642 6.771647 -1.5328546 -2.372555 -7.0040336 -1.206106 1.7336333 -1.5289165 3.6442564 -0.98845136 -0.26010504 -6.9006443 -0.9093814 -1.1037186 -6.0083294 -6.1211395 -3.0986166 4.725321 -0.0735165 0.19418463 -4.328644 0.68408394 3.271891 -2.165921 -5.3155956 -4.4708657 -3.4629383 7.682802 -2.8035593 3.8588698 -0.37509325 1.0416057 5.1172156 3.8141692 -4.6892543 -7.103007 -2.8625202 8.740254 -6.3408427 7.3854175 4.2366166 1.2266614 1.2177407 4.852816 -2.1315186 -8.239841 2.3633316 9.013775 5.3244805 -0.016092539 -4.917298 2.5322387 5.4607735 -1.3268712 -1.3842564 -0.44693634 4.091968 9.993314 -5.798984 -3.126405 3.9453993 -4.1525884 1.0594435 8.745169 -4.499967 -13.195552 0.09363183 -0.6989705 -1.2618366 6.522755 -1.2380023 -0.51264834 -7.5395207 -0.6286619 -0.006393685 -6.580874 -1.3155421 5.295707 -4.9240303 12.604602 4.5404096 -4.074298 -3.1783707 -1.7093562 -1.622719 7.4453382 -2.3995926 5.073076 -4.575302 3.7902718 0.41789448 -3.0181046 2.0910478 6.3157797 -0.9310687 -6.428838 -4.293849 3.6686475 -2.245912 -9.311188 6.0347476 -0.6990859 -0.9779858 10.638148 0.79839325 -0.0005377345 -1.5100541 -7.2540936 -1.4682105 5.7692466 -2.2971246 -1.5777009 -1.8276119 0.8823025 -10.59826 2.70986 5.2703843 -0.0026829522 2.1315122 1.3150172 -3.3064451 6.232417 3.0183935 -1.9038365 9.672683 4.313115 2.1842308 8.294499 0.21482974 -3.1844888 0.9861395 -1.813335 -2.134357 5.41544 -12.133009 -6.0248504 -2.9471884 -8.545793 -1.6369803 7.5987043 -6.225741 2.5896823 -4.956905 2.3890405 10.4303875 4.5421524 -1.9539189 -1.3670058 -0.218894 -0.1018772 0.52011687 0.9752704 0.2642335 1.8359814 -7.751718 -6.426851 2.4608026 -1.7382272 -5.4158826 6.219833 2.1162586 -5.181697 1.024731 4.7973976 6.6836176 2.7249446 -1.4691945 -4.030163 0.30948588 5.633485 -4.6578627 1.6219962 -7.740815 -0.5119748 -2.6964371 -6.576469 4.142639 -8.460994 -2.4630818 -2.0003684 1.3148823 2.2824214 4.761741 3.2522147 -1.1901157 2.9868565 11.443558 10.305754 -4.8833485 5.436005 5.39248 -3.035268 -2.1669893 -7.780436 -8.252599 -4.5721984 6.2575297 4.16843 -3.0856926 2.627217 -0.3612678 4.8861194 -1.3194958 3.6044483 1.4545574 6.551699 -4.623467 4.3145447 -3.8779547 2.4919872 0.8872447 2.120069 3.3071206	Dipotassium clorazepate is the compound of monopotassium clorazepate with potassium hydroxide. It is used for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It contains a clorazepate monopotassium.
5364778	2.7479815 2.9039066 1.0124326 -2.5042048 -0.6997862 -1.9191387 -2.8577042 0.67837834 -2.8963797 2.7569616 5.554952 -2.7151656 2.891003 0.17893657 -0.0001232773 -1.8947504 1.9313142 0.91385263 -4.3938317 1.1193823 -0.64335763 -1.1484185 0.73264873 -3.4066167 -2.2749403 -0.18016893 0.93542916 4.2296004 -2.309162 -3.3010602 0.004210539 -1.9179854 -1.838932 2.2429113 4.2111278 1.7983037 0.16724205 3.0994093 0.8603941 1.8721764 0.08767654 -0.34818056 -0.5047574 -2.1712487 -1.9831824 0.2540745 -0.39774436 0.2636673 -0.22821389 1.610622 3.1872728 1.0428239 0.73710495 2.2291915 0.7799983 -1.6860427 0.087363124 -0.5136467 -0.3466978 -0.8699443 -0.50194705 -2.5113192 -0.027224384 4.8522124 0.8123864 1.6546408 0.92891693 -0.9147417 2.652157 -0.91264194 0.72344935 -0.6734559 -3.116926 0.7095727 -1.1246192 0.4976613 -2.745042 3.5117707 1.3332446 1.520255 -2.10865 0.01075539 -0.0417182 3.5399358 0.6527834 -0.51559144 -1.0383036 0.21818349 4.639023 -2.3937752 0.5349528 1.3899595 1.6682451 0.689561 -0.036929563 0.0073975027 1.4537603 -0.3148347 1.5325029 0.8605829 1.2774565 -0.0088991225 -1.5774616 -0.2277461 -2.7760134 1.9513215 0.7881276 -1.5390024 -0.040119633 2.8224044 -1.1180872 -0.39896375 -4.470261 -1.7065465 0.43265238 0.6549169 -1.7854512 3.061244 2.1408205 2.2203157 3.764936 -0.63932484 0.8803974 -1.0010443 1.9979218 -5.464485 3.3273087 3.7840064 0.08223578 3.3602045 3.2297525 -1.9462322 -3.2215912 2.9324453 2.8721542 0.32888538 0.95022976 0.8450246 4.4665294 2.4787948 -0.812932 0.6698967 -1.1153421 0.7670541 3.4084342 -6.218655 -1.4606059 2.889947 -1.8571737 0.74222684 -1.0485833 0.3485759 -3.2738085 1.4473324 -0.11412608 0.2246973 0.7269225 3.122238 5.1815658 -2.0852587 -4.8485317 1.4625036 -0.9214033 -2.0008602 2.6991587 -0.5252189 3.0168204 4.1780457 -3.3272247 1.5754703 1.7650717 4.8986797 -0.19175445 2.4441748 -0.9186722 0.13868499 4.522258 2.4357004 -2.5664544 -2.6014845 0.7700836 0.4482276 -2.6921115 0.3110852 2.190674 0.49778038 -1.8933424 0.35901952 0.00047384296 1.4006221 0.32184875 4.10965 0.7399704 -0.38313442 1.5793458 0.7230062 3.2036455 0.69499654 1.3890831 1.5111153 -1.1054338 -0.042131633 0.46952665 1.6700445 -0.55811673 -1.1846391 0.52582324 -0.62431926 0.97730386 0.6658587 -2.0284061 -0.012330867 2.5369134 -2.9100895 1.4469428 0.35369763 -0.80716956 -2.4739356 2.3516197 -0.0575697 -0.81925493 3.4603777 -3.1537478 2.1278586 -5.3461556 2.1505828 -2.1009672 0.7100257 -1.0175265 0.7569285 2.1978357 1.5529073 -0.2881531 -2.6780648 0.27585152 0.58585554 3.0957122 -1.5459805 -2.4849513 -1.8923215 -0.4858234 0.4313032 1.6033132 -0.22843748 0.1845055 0.5640947 0.30393046 -0.026932806 -1.6951762 2.3896322 2.2163544 0.635068 -0.2228341 -0.44052422 0.8006257 -1.5973011 2.1814716 -1.0806267 -1.1513621 -1.887609 1.1705561 -1.1828394 -2.8245049 -2.2903109 1.1282083 1.2754575 1.4554138 -0.54796386 2.281478 -0.57951105 -0.3646599 -2.30003 1.2785313 1.4329239 0.029470423 2.4608686 -0.61030936 0.38911813 2.6778946 -0.6863691 -2.8324718 1.5532033 -1.5079244 1.3160938 2.1429307 2.4353917 1.8909658 -2.5847352 1.5125751 2.401323 2.6342537 1.2997787 2.238967 -1.0136609 1.4845321 -2.2950356 0.3247474 0.3603629 -0.041192263 1.980821	Ethyl 2-hexenoate is a fatty acid ethyl ester of 2-hexenoic acid. It has a role as a metabolite. It derives from a 2-hexenoic acid.
443144	0.901858 0.5207266 -0.66582334 -1.6629463 -1.7424924 -0.7991382 -1.8888359 1.0791993 -1.1143411 1.8288276 1.5719396 -2.7044919 -1.0465285 1.8975418 -0.8445226 -0.73719615 3.4112391 -0.3925738 -0.9528854 1.1980809 -1.5011078 -0.088779874 -3.8347251 -2.1125717 -1.2278559 -0.1824084 1.0969893 4.8837814 -1.0995268 -1.6887463 0.69147307 -0.53067964 -0.21769503 1.7127274 2.2950637 -0.07433206 0.38813904 1.0584193 -0.36655694 0.79288906 -1.4807438 0.3844232 2.05965 -0.31560624 -1.3791232 -0.014150724 1.3432002 -0.96285236 0.4063338 1.5833786 1.9917337 -0.9992731 0.6672201 0.37357956 -0.10864946 1.1380956 0.047196507 0.38087937 -1.7954117 -1.1209487 1.9666705 -1.8390143 -0.47286543 3.2349563 -1.0890146 0.2685426 0.31614932 0.79306006 1.2230923 0.32635424 -0.47672164 1.1548909 -1.9357792 -0.7849502 0.6435932 -1.5901968 -1.2604921 3.6981595 1.8923147 2.1412153 -2.2764492 -1.7578505 -1.208811 3.398682 2.3734567 -2.4102528 0.9761876 -1.3878361 4.570243 -2.721109 -0.5446592 0.044940528 0.30488315 1.3537242 -2.2420707 2.7215698 -1.5895381 0.005111389 -1.0061222 -0.0016770363 0.4771689 -2.9578357 -3.3584418 -0.2559756 0.7324224 1.0285077 -1.3046336 -2.201947 -1.6180905 3.1218207 -0.41546878 -0.32162583 -1.3419284 -0.24976616 3.371175 -2.3961859 0.29545414 1.3374715 2.0884702 2.4803238 -0.53852314 0.556711 -0.6013628 0.7768227 1.778328 -3.7063215 4.246556 2.083806 0.15027873 2.7615955 2.1142008 0.3983698 -5.052836 3.7630472 3.1756551 0.40120292 1.4905115 1.5441833 3.9510074 3.1110415 -1.2101638 -0.73167753 0.09291902 2.3340642 2.0634885 -2.2440503 -2.1944919 3.9573994 -1.7473125 0.97177297 -0.35060543 -0.12334113 -3.1405935 0.3904389 -0.06616686 -1.189755 1.6002592 1.9590414 3.8001707 -1.9157284 -4.034194 0.11798547 -3.932551 -2.5941513 -1.7897513 -2.8953493 3.922818 2.8201082 -2.371299 -0.6610296 -0.8768672 1.537979 2.213655 0.6489819 -0.73517466 -0.73218066 0.26253438 4.151693 -2.5344222 -0.47895825 1.7347443 0.5251062 -2.2283843 0.4472948 2.259537 -1.2441661 -0.73988336 1.2554555 -0.7321621 1.9616557 3.0859811 1.2917795 2.2462664 -1.1703751 -0.9690693 1.0925211 1.0330378 0.40317196 1.055378 2.2165015 1.434109 -0.70492613 0.8696173 1.8516452 0.6814484 1.5249563 2.0041327 0.05978036 -0.58618265 2.584916 0.96858084 -1.1243374 -0.045174293 -0.3987878 1.8273515 0.812404 0.48773363 -2.9928558 -1.5740213 0.9335612 2.7945848 -0.65913415 -2.0120018 -1.2110713 -1.7364117 -0.5506674 -1.0379592 -0.54840356 -2.0681334 1.0394586 -0.8112209 -1.2052017 -0.55716443 -0.6264219 1.1912843 1.556829 0.6913828 -0.026274297 -0.6983092 -0.9403324 -0.7199945 -1.1232635 -2.1990788 0.17032757 -1.7034483 -0.8008534 0.3975479 1.668324 -2.396747 -0.17864268 3.496765 1.6411911 1.1015944 -0.16204704 -1.3457075 1.3395734 1.9553889 -2.0331614 0.016009279 -2.1888819 -1.4567516 -1.1471965 -2.1246839 -0.043721873 -2.181241 0.013912186 -0.6156318 -0.026284248 3.1049945 0.97764784 -0.81070524 -1.6612414 0.0041858833 2.6886442 2.6613755 -1.8709482 -2.2046938 -1.0880388 -2.67869 -2.0326555 -4.8631463 0.5224294 -1.7775155 -0.06557226 0.6905028 -2.476128 -0.8000798 -0.36680225 2.3553708 0.06528758 1.9612223 -1.0862269 3.9256291 -0.86267793 -0.5379237 -4.136346 0.54450303 -0.4521536 0.0024029016 2.6541224	(-)-hygrine is a 1-(1-methylpyrrolidin-2-yl)acetone that has S configuration. It is a pyrrolidine alkaloid and a 1-(1-methylpyrrolidin-2-yl)acetone. It is an enantiomer of a hygrine.
2537	2.2983072 1.2282646 -1.5405606 -0.465634 -2.5142763 -0.16140132 -1.103812 -0.24525036 2.1076214 2.9239063 3.936461 -2.7483356 -1.4899025 5.287413 0.8015606 -0.6414303 6.4825096 -0.8746859 -3.8984056 1.5812228 -1.0237101 -5.127229 -2.9216695 1.2551324 -2.6138234 0.40978855 -0.2667935 6.249043 -0.877665 -3.6025019 0.5359264 0.66944313 -0.9707322 2.65844 4.1298127 0.060651027 -1.0011449 1.7778897 -3.1090224 -0.83884376 -1.3298892 2.219185 6.0996385 -2.4790022 -1.5241505 -0.82442075 0.50102717 -0.37922728 -0.42921695 1.258296 2.413585 -2.8762982 1.7445778 0.6495067 -0.40222353 4.6268277 -0.096744835 2.624136 -0.63677084 -0.15032966 3.4050348 -1.647693 -1.6476333 5.27246 -2.4001846 -2.2157476 1.4687335 3.060903 -0.15776235 -1.0552663 -2.8113968 -0.039625455 -3.209456 -1.0190443 2.9035919 -2.0255878 0.33732483 4.4403124 2.491195 2.9921744 -0.9049785 -0.5918999 -0.71108264 4.1472015 0.35719395 -2.177095 0.3193031 -2.833153 4.7403784 -2.6626701 2.245639 -0.7414788 -2.0151517 0.78850913 -0.8527037 3.1092167 -0.58562994 1.8625476 -3.0984316 -1.0757151 -0.5250299 -5.2918715 -2.482769 0.8417344 2.8314369 2.9789352 -2.950593 -4.6144457 -2.058374 3.8960967 -4.219219 2.0074763 1.3642035 -1.3719348 3.263284 -2.096966 0.32850432 -1.7690752 1.8756993 4.391573 1.1690482 1.7626636 -1.3085645 -0.90537703 4.510862 -4.5092893 4.1562276 0.51789474 -0.9466388 4.2005367 1.0957221 0.20025319 -3.392528 0.43568182 4.0750084 1.4955668 2.006838 2.4506567 3.459032 4.4649467 -2.5176992 -0.44811693 -0.31339332 1.7353153 0.12456181 -1.9693509 -4.301159 1.99406 -1.1917132 -1.0164151 -2.165981 -1.7041459 -3.5812025 1.0115317 2.005255 -1.4395552 1.1444743 1.2857285 2.5739405 -2.3799675 -1.521543 1.0566384 -3.0472977 -1.396748 -5.089821 0.26786816 4.065329 1.4566448 -2.968447 -2.1567068 0.9388245 2.7408004 -0.5154444 0.5207579 -1.5628629 -1.5041368 -0.754266 3.3673651 -0.94412607 1.4481167 -1.4583352 2.026741 -3.3409536 -0.22508284 1.9917299 0.3283995 -3.4364617 1.9332064 1.2410498 0.9463137 3.2162411 2.5932677 1.5383251 -3.2851696 2.2546234 0.5402777 3.2848535 -0.23551914 0.7303083 1.1634448 1.1923817 0.546293 2.225384 3.7474632 1.4095606 2.5096247 2.7774413 -0.93254536 1.5214832 1.7518528 0.13164322 0.123668335 -2.2897892 -2.8132443 1.7542427 0.39894563 0.6049368 -1.3324906 -0.80948555 1.4923179 2.2766752 -2.8556252 -2.0342643 -0.4605585 -0.21269895 -3.8285742 -0.2703604 0.55990976 0.52909887 2.3452342 0.35404593 0.999313 1.4144043 -1.5646367 0.1480678 1.3531 1.46963 -0.22654766 -0.75695914 -4.8886075 -1.7285385 -0.011778772 -2.5264754 1.036517 -3.4835908 -1.1912313 0.20935789 3.0236254 -1.0572653 -2.7870615 0.49097773 0.75059175 -1.2983813 -0.41970545 -0.5571209 2.9327512 2.650497 -1.1391257 1.3282758 -0.32567948 -2.6833208 0.58805734 -3.3652434 0.93393147 -2.4424915 -2.3798385 0.9721843 -0.6482712 2.1064234 -1.4036247 0.9820186 -1.1562351 -1.3852489 5.3285546 2.4282913 -0.76177335 -0.46301767 1.2750428 -1.5423346 -3.6836605 -5.7642565 -1.8661956 -0.5273074 0.9698682 0.2073898 -2.5867746 -4.936526 1.016785 5.357204 2.5010545 2.484725 -1.0878611 6.3179445 1.6224159 -2.6099334 -5.133282 1.3109856 -1.484761 0.871313 2.7896526	Camphor is a cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid. It has a role as a plant metabolite. It is a bornane monoterpenoid and a cyclic monoterpene ketone.
5280695	-3.4427457 1.7006706 -2.7046342 -2.6163836 0.27400747 -8.33066 -4.0929933 2.1920376 1.4670401 0.49312347 9.051295 -9.363122 0.27847242 14.43318 8.986682 1.2257167 7.630722 -0.12398635 -14.644629 6.141041 -3.768951 -7.767468 1.301278 -5.436445 2.4570887 -1.7739353 -0.47108442 10.173539 -3.0314763 -1.415007 -0.04249403 -0.97462183 5.453616 4.743948 1.9208405 4.6782794 0.008195244 2.0020535 1.8869171 -3.0502694 -0.5102484 1.5595756 -2.089921 -8.531615 3.6637266 -2.6418898 9.29873 -5.1682415 4.110524 9.7249 6.12198 0.07282284 3.3231678 5.3876657 -2.0042827 3.660618 -8.257455 -3.9867449 -3.514358 -2.9942026 -3.468032 -3.894464 -2.0878513 2.255528 -0.6145037 -2.474339 2.1575415 3.0656419 -1.485882 6.5776777 4.75305 -3.7656372 -0.68178785 1.3618854 -3.231115 -6.122569 -7.441744 12.957995 9.654047 8.492632 -0.011576235 -5.9628515 -0.5344739 -0.7178474 1.634161 -1.1670669 -1.6939939 -3.5297985 12.163022 -4.386994 -1.9658159 -7.4677377 0.095668316 -0.21920411 3.17928 2.430443 2.7347486 0.40223533 -4.781992 0.32869878 1.2008239 -9.244977 -9.297496 -2.784416 6.446151 2.3114188 -0.6997733 -4.2444844 3.3044755 -3.3890154 -6.2827353 -1.2123373 -3.3857608 0.3823772 8.583944 -5.0131803 0.18955418 -3.2701817 3.5059586 8.4203005 5.5208426 1.1562141 -6.8200374 -3.1200802 8.849944 -7.087707 5.463259 5.258355 -7.645857 2.858616 2.4963722 1.9193063 -9.612813 0.51516443 12.538024 6.948675 -2.4891555 -4.5351863 5.157802 9.5013485 -4.356432 -3.0751302 -3.2350812 6.5029902 11.535042 -7.5804696 -1.7238046 0.7920458 -6.9996605 0.06519057 9.162303 -2.9493601 -16.744148 4.0204825 -5.2832894 4.6717024 7.9912124 2.0506463 -0.76665163 -8.538471 -4.029048 1.501242 -1.2976743 -4.52548 11.161669 -4.2639832 13.449238 5.922272 -2.2672856 -5.571938 0.5957553 3.8907857 7.2265997 -3.0413184 1.2156035 -0.46922764 4.7076793 0.934887 -4.4208145 4.155854 4.138514 -3.5004106 -10.336854 -4.2299895 4.073909 -3.608754 -6.069944 4.5192776 0.1362454 2.2287154 4.896726 -0.5104661 1.7380545 0.97679484 -8.16272 0.112725824 4.352072 -3.5741525 -2.421248 -2.8587303 1.7005036 -9.182215 3.410876 3.5896802 -1.6819619 -1.2849967 -1.5813137 -1.9550486 5.282029 1.8340065 -3.2080393 6.6958923 -0.5745389 -0.9234186 3.7391021 0.5821342 -1.6552532 6.124164 -1.3250359 -4.669283 2.0569878 -8.514167 -4.9041185 -0.61408234 -6.638407 -2.946716 8.817922 -2.966673 2.5549793 -6.5667014 5.6518416 9.045731 2.5259144 -1.618062 -5.254374 -0.44459108 -2.821467 0.69959736 -1.0539656 -4.2386255 0.8698573 -6.888481 -5.8390064 -0.35510552 4.0101533 -1.2097927 3.6075037 -1.0593097 -1.740664 2.3899825 0.5747548 6.5041995 4.2227917 1.2651187 -4.198506 -1.4808109 2.3398921 -8.920412 2.4013286 -5.595432 -0.41120905 -6.742527 -5.778894 5.0726438 -7.7569714 0.4584216 0.06132236 1.2961894 1.368973 5.9239283 6.10145 -3.6493385 -0.88100344 12.5264635 9.845931 -1.2504401 6.149624 5.395641 4.0839624 -1.4485563 -11.134053 -7.1657605 -6.8663735 6.670184 7.455757 -7.541843 3.7909913 0.18385217 8.465834 2.7957797 0.62734514 0.4385822 8.458656 -2.0417733 2.2945676 -5.2331786 3.0424726 -3.0810819 3.6476378 3.9301887	3,3',4',5,7-pentahydroxy-8-methoxyflavone is a monomethoxyflavone that is the 8-O-methyl derivative of gossypetin. It is a pentahydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a gossypetin. It is a conjugate acid of a 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate.
45480580	-4.3302526 4.919391 3.1493537 -1.3467541 0.22270162 -17.707182 2.575403 -0.5343431 10.144278 5.0509367 0.5163367 -4.4139023 -7.518209 2.7642646 3.945391 -2.4074433 4.691696 -9.178968 -19.858341 9.669315 -5.156581 -15.044542 -10.742023 -5.063955 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617394 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595087 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.904954 14.1861515 -0.58089685 -3.0627904 9.929359 -2.8913121 -2.9763758 5.2954144 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.733439 2.7231886 -1.0762532 -6.2655973 -16.314526 8.685466 0.36996195 1.9157407 -10.247926 -7.2239265 -6.171129 3.3291783 5.9559727 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808163 5.773448 -2.5148997 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.72381735 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.8097115 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.4497166 -16.368689 15.821712 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495877 16.566538 18.387375 2.882508 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.7232933 15.540552 -11.714752 1.1873177 6.5641 3.5770507 -9.853014 4.902051 1.4287064 3.3106432 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425162 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362547 -1.00543 -3.1164181 -0.67112315 14.408906 14.0589285 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.343601 -6.5368366 3.673002 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643167 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312786 3.638443 -0.9649142 -0.12975755 0.62351745 0.07905778 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.3098416 -1.2983154 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.2894816 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583955 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668483 0.24321531 -0.25755033 -3.572997 6.99037 1.6737343 1.9168664 -5.8396072 -3.3745105 -1.4571342 3.973185 3.446554 -5.3188143 5.261601 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078832 1.0527058 0.23906723 2.2504826 2.1759374 13.155512 12.069633 -2.3361025 -5.8275046 7.0811357 6.658224 -1.592915 -0.84872264 3.4923236 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.3516445 -6.7420783 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.1470056	Beta-D-GalpNAc-(1->4)-alpha-D-GalpNAc is an amino disaccharide consisting of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 4-position via a beta-linkage. Important epitope forming part of the O-polysaccharides of some Gram-negative bacteria. It has a role as an epitope.
129320291	5.9039297 8.1140785 0.45090005 -2.8075218 -4.4658675 -5.2803435 -8.871716 -2.2872572 -2.798939 5.320205 8.2979 -4.3719153 2.6857777 7.2314153 3.6857414 -0.190609 7.8423195 1.9362946 -4.670065 5.866332 -2.3328784 -2.738788 -5.498693 -2.722691 -3.3346581 -1.1551127 -2.1415763 7.3199286 -2.4617226 -5.455467 0.028689504 -2.9584186 -0.8033942 5.694687 4.3137712 -0.58149993 -0.25455692 6.455129 0.31062025 -2.1711802 -3.9792302 2.4411335 8.819955 -5.2027774 0.8021519 -4.4039407 2.4154756 -2.579996 -3.6008441 0.39172536 8.782906 -5.666159 3.3003833 2.2534041 -1.6570019 4.5556383 -2.6605952 0.37086976 -4.6743965 -0.011594385 4.6350765 -3.4415498 -5.6027274 12.05633 -0.975259 -1.378488 -1.4112777 1.0500404 -0.6450706 1.502126 -4.9933443 0.6245439 -4.5652637 -1.1267703 3.6685023 -2.1812873 -1.5488176 10.308377 5.2418256 8.473989 2.151259 -2.6528378 0.6023598 8.6548 0.018655017 -6.792581 1.5749407 -5.073569 10.309642 -2.7317014 3.7555285 -2.0786843 -2.5486917 0.7201186 -1.011409 7.4033437 -1.4514734 0.4834515 -6.004101 -1.443441 -0.8790991 -7.131831 -6.469968 -0.5864956 4.493224 3.470613 1.3607875 -9.833746 -3.4050252 7.0017176 -2.4386904 -0.8168019 -1.9609494 -1.0922902 9.759496 -1.3753189 1.0631567 -0.87059385 3.9242337 4.2169437 0.8604231 0.42319262 -6.519618 0.58389044 10.494667 -10.661367 7.6100297 3.2925384 3.2412856 5.9762845 3.023419 -0.44734335 -9.663484 2.5497744 8.676965 4.3925605 1.6083815 0.38363364 4.8435826 5.6824203 -3.1186197 1.2018187 0.81450105 0.615259 4.9115615 -4.948103 -5.5737486 3.840499 -1.7575979 2.9022183 0.9483323 -1.2736595 -10.546973 0.7983141 -0.031041317 0.28437495 2.178894 3.3104465 3.8549902 -4.6529384 -1.836962 -0.05624058 -5.619706 -1.871779 -0.78988266 -2.2714262 11.568588 4.449302 -7.5134254 -1.5464615 -0.17908986 3.3217945 3.2852411 -0.40126714 1.4652679 -0.65891945 2.0948873 3.4944108 -4.706307 2.6406577 0.052245073 2.3814728 -7.4109106 -2.8026295 5.4515376 -2.0374177 -10.0952015 6.6676702 -0.7536294 1.9943495 9.044012 2.9492931 0.0020722449 -4.8518724 -0.7397664 -1.3427145 9.295313 -1.3574297 2.6191924 2.1081824 4.1122804 -4.3528404 3.1156754 5.620776 3.8653834 3.3037717 4.2102184 -1.5186288 4.377838 7.7263436 -1.9948037 4.458468 1.7231526 -3.3386972 6.8847523 0.013896719 -2.3948588 -0.57667863 1.0827966 1.4534779 8.033417 -10.253317 -2.0158951 -2.926331 -7.062008 -4.673606 3.250082 -2.724975 3.3506932 0.8746389 4.324666 6.250815 4.388438 -4.143969 2.5113554 2.8864288 -1.1168569 1.7471228 -2.4629457 -4.7259927 1.0554326 -5.101283 -5.187191 2.133559 -7.5780907 -6.0482206 1.0057356 2.713334 -5.7266 -1.9608467 3.2354457 3.9729385 3.796002 -1.1845464 1.3587047 3.388875 2.193142 -4.1509686 1.7530168 -5.1650243 -4.722245 -0.76818895 -7.824657 0.97195464 -5.6390324 -3.8212624 -1.7738917 -2.1562836 4.4405503 1.5158011 2.0350516 -2.883629 -1.9914461 10.666686 7.976014 -5.9814625 1.2535256 6.4001517 -2.9091244 -5.1347795 -9.384273 -6.531959 -7.4864507 5.515238 4.0516715 -3.3446722 -0.73111916 0.4385149 4.316603 -0.47386882 4.157091 1.0813274 12.644449 -1.2999936 0.9603156 -6.979366 3.0722978 -3.8165698 1.322502 6.404196	(3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersoninium is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine.
40565475	3.094695 4.907145 -0.038218357 -4.2010727 -0.31161427 -4.930814 -2.934905 4.5843463 -2.3565505 4.2664027 3.2420897 -6.9581265 -1.73018 -0.03062317 -2.8127117 -3.5088196 2.3078752 2.5858278 -8.765461 1.0716189 -5.655013 -8.136407 -3.0111935 -9.274245 -2.534895 7.8877606 2.5630226 9.65066 -2.9732065 -6.375887 -1.1469787 -6.3189435 0.8768077 6.5791936 6.474037 3.1037729 -3.4936683 10.408966 -3.060472 6.493995 -3.9252958 -4.709863 3.4156075 -1.3411334 -8.768432 0.22003843 -0.9727373 1.7287514 -1.3627559 5.9099355 5.8479295 1.016193 6.3495073 5.077412 3.8682866 -1.6078019 2.140405 -1.5415032 -0.78415096 -1.3846303 1.2198808 -7.7600923 0.24419942 8.632626 2.2342706 -2.7585144 1.4057909 2.1820383 3.8524911 -4.2782927 0.56522787 2.6451902 -5.479746 1.5201803 0.110618874 -2.5176747 -3.8918846 6.079564 2.0031388 2.1020055 -4.6355553 -6.0627193 -0.25326306 5.010194 2.6298296 -1.1973222 1.9680859 2.3650718 8.189462 -6.5641565 1.2126778 6.2417974 3.8856642 -0.30565804 -2.1519141 0.8118634 1.5634735 -0.044584356 1.4620082 1.180908 2.9086306 -0.24866708 -7.0100255 -2.667699 -2.9650488 4.0160236 -0.64239985 -2.1533005 2.1456306 8.224438 -4.835824 1.7126367 -6.1642613 -1.0906976 3.250119 -1.7083807 1.1739198 2.8047423 4.7748804 7.352779 9.067365 1.3398659 -5.887048 -2.765154 3.4504921 -12.168202 8.260483 8.211573 -1.4350425 6.4072585 9.032159 -4.148099 -6.242008 4.0087194 9.272384 0.46607888 5.31661 2.8963382 12.368928 4.8859496 -4.062127 0.20444009 -1.0516045 6.753422 8.484594 -10.424818 -4.380781 8.759865 -5.722037 2.820611 2.6734219 1.3154817 -8.882861 -0.2570846 -3.7121997 2.0117006 8.775108 7.4575033 12.416118 -4.094983 -13.605438 2.7847488 -5.228934 -6.4772344 4.0141754 -3.199028 7.347806 7.198607 -6.762803 4.915094 2.3483062 6.789719 1.101384 1.3912508 -1.8859748 -0.712767 9.230383 7.159695 -6.4367805 -7.234151 2.9300377 1.0969942 -7.146713 1.4202757 6.631594 1.4760768 -2.4931724 0.97166723 3.2685246 7.360484 3.8656163 11.3360195 -0.1356636 -0.08999352 -3.1751196 3.174365 2.8358667 6.3056674 3.247028 1.0283661 -5.619111 -2.8076463 4.3264694 6.026653 1.8217152 -3.7490602 0.8667969 0.51376367 0.52836275 2.3698075 -1.3475777 0.10862219 3.3997748 -7.828237 2.490238 -1.1117182 -5.9000874 -5.6458673 3.7740011 -3.1645687 -0.40428868 3.9068348 -5.4963093 5.964891 -13.040516 -0.46944243 -3.4770575 1.144436 -5.693032 1.92032 1.9127336 0.5233678 -3.8471014 -4.5734935 0.3691255 1.5123924 10.674508 -0.6919841 -3.253401 -1.8615656 -0.43711847 -2.6032 -1.4234064 -0.29153377 3.3802295 -0.24599141 2.140908 1.0504059 -2.2468412 2.7867913 7.8278065 1.2981721 -4.4669933 2.7115223 1.3417486 -0.47840753 8.694147 -6.5931716 -5.902951 -4.9415684 1.247431 -7.3240643 -1.0120697 -1.2229534 2.1520295 0.7281563 1.2504371 -5.6350145 6.9381433 -3.3022575 -4.705637 -0.47378165 4.167523 3.8401134 2.9709473 7.2095356 -1.4549544 -4.382553 1.7765982 -3.8916514 -6.198174 -0.5392772 -1.4428537 -2.5052955 7.0454526 -0.8388405 -0.33117962 -2.4962218 8.068886 3.2363968 7.062146 0.67087245 8.943394 -0.31372768 1.9971535 -8.94518 5.450439 -1.4693686 4.9991593 6.8491116	13,14-dihydro-15-oxoprostaglandin E1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-oxoprostaglandin E1.
45266519	-1.927084 5.909288 -0.043145232 -2.866338 1.0369143 -7.9424944 -5.6509423 4.027968 -4.4602237 2.5934656 3.666144 -4.7317867 2.1547337 4.5622964 3.6784003 -2.8996813 2.1189778 2.4499938 -8.098634 4.555867 -5.7986555 -3.514472 -0.8347858 -8.255314 -0.7185589 0.19788972 0.35252655 8.013704 -4.3058457 -4.848272 -4.0944233 -3.117716 3.6173134 1.490155 -0.57103443 4.9516387 2.492109 4.294594 -1.0682167 4.333806 -3.404741 2.5409484 3.0708025 -3.4546876 -3.0586948 -2.802857 6.9169936 -2.3989162 -1.8930098 2.595468 7.832925 0.9420688 4.822815 3.6549559 -0.45436996 -2.4922721 -2.1979449 -6.683618 -4.7616725 -0.10171288 -2.1864598 -0.33482552 -1.8318508 1.1691699 -1.9708338 3.3207674 -1.797327 -0.9557775 0.7458548 2.417192 0.7815081 4.7000675 -3.275795 0.21056218 -2.9436512 -1.5621707 -5.293839 3.8506417 3.8983324 7.733772 2.009396 -3.8643 1.5946841 -0.19210479 -1.6697665 -0.8960169 2.3810186 -0.28621858 5.306553 -0.97209126 -1.6871954 -3.3571281 -0.26233712 1.9032769 0.449147 1.096179 0.38960075 -1.2805386 -8.3007145 -1.2698717 -2.101086 -3.1573355 -6.1193614 -4.545845 2.8716652 -0.492306 2.1685927 -6.8069105 1.411405 3.8929677 -0.2887017 -6.067706 -6.751734 -1.0383884 6.852042 -3.8614602 6.6320114 1.1531217 1.5846722 6.024603 2.643986 -2.3665254 -6.4667 -1.1418037 7.523555 -7.661722 5.5121593 7.105265 2.2025156 2.3691866 8.759138 -0.7736779 -7.9234676 3.3861861 7.052508 4.399048 -2.5098062 -6.162027 3.7154026 5.4670196 -3.2452087 0.103126496 -0.8490696 5.9041104 11.824795 -9.021581 0.11359244 1.4637934 -5.693735 4.0489492 8.938796 -3.3009603 -12.579392 -0.66634214 -1.1876953 0.9799875 6.5426345 0.45598096 3.4812918 -7.6389155 -4.272913 1.3844767 -3.3295362 -5.6997643 5.4374185 -6.391046 9.796097 3.837194 -3.5857272 -1.8552392 -1.7822725 -0.70613724 7.083302 -1.5346378 4.329094 -4.4344034 3.9807317 1.1912606 -4.546796 -3.2863572 10.697395 -0.8720598 -5.1627774 -1.77206 5.259589 -1.0573097 -8.137298 4.5210047 -1.888659 0.5928311 9.562658 -0.23079783 0.5663207 -2.2249908 -6.959078 -0.4130833 3.8003159 0.5872762 -1.7417845 -2.583594 -2.493742 -10.879456 2.4679115 2.8120818 -0.99981546 0.3460124 1.7498102 -1.0165166 7.196354 4.8034005 -1.8499985 7.414974 2.7982028 -0.20331049 7.3611403 0.41524023 -5.9757757 1.9055234 0.40871888 -3.2433865 3.1166701 -5.824655 -7.4609365 -2.0099626 -10.579902 1.271024 6.2393427 -2.0183651 0.10992248 -3.211389 1.382848 8.6897135 1.0268186 -3.026647 -2.3360243 -0.5493104 0.8874662 -1.2655795 1.0719335 0.07193349 3.189375 -4.6599026 -3.5115023 -1.1199223 0.588896 -5.228407 3.0472078 1.4203945 -3.7886958 3.5763893 3.0025752 6.318398 2.1539087 -1.0611751 -6.625597 0.39578006 4.9115825 -7.121965 1.5565499 -7.0325575 -0.20318213 -4.913165 -5.7670965 1.4951173 -7.0512776 -0.7451243 -1.7409596 1.3746002 0.768577 2.1553934 1.0409919 -0.09596741 2.6374795 10.318762 11.434742 -4.3770337 3.8048806 2.904417 -1.7144992 -1.799932 -6.21626 -7.654684 -6.5652013 4.745837 4.2284656 -4.037713 5.6537127 -0.17178285 5.5649314 -1.546199 5.4669967 2.4917705 6.7664194 -3.0095198 3.0242658 -2.7002077 1.5805234 0.77196527 2.6168413 4.854227	3-(5-benzyloxyindol-3-yl)pyruvate is the anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-(5-benzyloxyindol-3-yl)pyruvic acid.
71728420	4.966865 10.530017 4.934331 -13.207613 0.20846456 -9.141022 -7.874521 7.8030486 -11.216555 8.75039 14.196257 -12.106937 5.0883274 -3.9986305 -1.6511527 -7.0987916 2.821104 11.8902 -18.11837 -0.07074696 -6.0052495 -3.7619298 1.8498743 -20.8144 -5.763646 11.021466 1.458961 17.952791 -10.374537 -10.68182 1.7930784 -10.025814 -4.4909997 9.299992 17.079674 11.046522 -6.6728344 22.49782 -2.2554007 11.62034 -1.6451615 -15.962491 -2.3481023 -5.9025702 -17.43378 1.7372463 -3.546971 6.8439493 -3.3324122 11.3055935 13.842442 8.09566 11.824312 9.797778 7.228321 -12.889478 1.0593833 -1.2146099 0.19928515 -6.5682154 -2.3977284 -18.549686 0.3624838 22.950787 8.778298 2.2114599 1.2181127 -2.4714012 9.3683195 -7.3157153 1.7275264 -2.1292367 -9.102192 8.702364 -4.2555003 2.5376647 -4.4733686 13.470294 5.2011046 3.6983807 -11.259543 -1.1153439 1.6969464 14.701676 4.239197 -0.22352727 4.201242 5.1454334 22.384323 -13.594374 5.1681104 9.220561 12.427294 -2.872268 -0.5332351 -2.3618157 3.0441306 0.2769682 9.086752 10.522217 9.23049 6.1821733 -9.752917 -2.0990644 -16.458801 9.324066 2.0382802 1.1448376 7.1463556 15.555673 -8.1187725 7.0178413 -17.251175 -5.133641 0.3592837 1.4030584 -7.921704 9.31609 11.628914 16.440502 22.464989 4.5257745 -4.780177 -0.8014445 10.51455 -30.468496 14.725156 22.421421 -0.92992973 15.376037 20.169136 -12.812743 -7.7902517 7.8823524 14.83224 -5.374743 6.563397 4.6424484 24.01667 3.8116236 -11.410632 1.5906997 1.6445526 8.116578 19.08248 -28.893202 -8.222339 19.293999 -16.20707 1.3169097 2.8930514 -0.5578954 -15.141638 4.931562 -7.4713755 5.8159733 8.222659 18.518068 28.423151 -4.0123067 -20.860954 6.0244503 -8.024942 -12.742596 14.555696 1.6106344 9.816081 17.760693 -9.564088 13.795437 7.3470726 15.133422 -2.615129 3.9908268 -4.10625 0.3683614 24.416176 8.727743 -20.033533 -19.048988 1.8348979 3.054169 -8.736513 2.5795858 12.887561 7.4340835 -4.534842 0.788809 9.197228 14.652279 3.2792902 23.90793 -2.3973532 -1.7752515 1.3886229 4.1202545 6.622981 11.6677 9.611852 4.5188956 -9.284646 0.18632264 6.2238345 5.0725102 4.6559362 -11.999891 1.5062525 -1.9063962 1.8071302 0.9736901 -8.930495 0.7558086 10.510564 -17.66528 2.168192 -3.5174756 -7.701399 -6.826729 16.799162 -6.71655 -6.6149583 14.598643 -11.001671 9.961744 -32.791958 6.5151815 -11.134769 0.65390617 -10.9479885 11.516817 5.1776853 4.0955286 -7.454204 -10.533159 3.4449663 1.706161 21.695948 -1.8697196 -11.312379 -3.246583 -3.1233485 -4.0004253 5.6482954 -4.735555 3.997181 7.0097847 1.7084334 -2.6063848 -7.49188 17.993319 13.003124 -1.0915431 -2.7629933 2.0638294 5.646722 -7.5931654 14.150424 -12.096592 -12.778852 -7.8703713 4.924927 -10.786705 -2.4233842 -7.6658196 9.703412 0.9311439 3.737863 -9.416405 14.467436 -6.4445357 -9.445334 -6.3183393 1.8606092 4.9058204 1.1043359 23.628365 -6.1563525 -5.7980866 14.034193 -7.9590783 -10.953031 3.2116575 -6.430876 -2.353898 15.578897 10.659734 3.2995386 -6.917878 12.582583 11.933601 13.667664 4.354744 11.672161 -1.6083965 8.406314 -10.266647 8.791338 -0.013104074 5.2375054 8.086786	3-linoleoyl-2-oleoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol where oleoyl and linoleoyl form the 2- and 3-acyl groups respectively. It is a 1-linoleoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-2-oleoyl-sn-glycerol.
132524	1.9561876 6.6170506 -6.0830393 -2.7946796 -6.4802723 -3.518002 -6.036377 -0.32050735 -0.15903284 3.47431 5.666575 -8.41234 1.2390547 13.163827 2.4540467 -1.3413085 7.1171446 -0.4764848 -9.114359 5.1663504 -3.9422557 -7.430469 -4.5483165 -2.5859714 -4.294418 -1.2611682 -0.81047714 11.936293 -2.285385 -6.1876907 0.20359725 -0.7438558 -0.5693155 6.77892 7.0645485 5.6668344 -0.66189027 1.8496428 -1.5675833 1.7481042 -2.0733976 1.702293 6.958515 -6.06196 -1.6651294 -3.9704022 4.436462 -2.6607468 -1.2091372 3.849472 7.5001388 -2.270505 1.818192 4.178462 -0.412915 3.4579527 0.5378782 -1.1038358 -0.8286886 -0.793763 0.6373225 -4.443276 -4.441947 5.316162 -3.2285929 1.2850301 3.256782 6.788855 -0.6911123 0.7529143 0.18640108 3.2134843 -4.76822 -3.9281979 1.5485022 -4.9072824 -3.6675565 10.48398 7.493264 8.344895 -1.2131896 -2.7879627 0.33036813 6.5834394 2.340326 -3.9700768 0.72161984 -4.1160336 12.182163 -5.9980464 -0.44328326 -2.4279432 -1.6001822 1.4632356 -2.1616445 6.926088 0.68373525 2.4220126 -4.653649 -0.3899874 -1.5536662 -11.129204 -7.6590967 -1.2961385 4.81866 0.7649164 -3.3421876 -6.090075 -3.27166 3.783085 -5.2443466 -1.1936052 -2.9165554 -2.9101386 4.7982574 -1.7652972 0.28969312 -1.1292918 2.8603828 7.039127 1.7487426 0.48674187 -3.9132388 -2.2629197 5.972466 -7.8284597 9.513989 3.0997503 -0.95034784 5.1968975 6.329402 0.9538298 -8.9653635 -0.5179432 8.083214 3.4239671 1.781455 3.1730053 6.9951634 9.15001 -5.3369904 -0.6641063 -4.8915515 3.7388735 2.471574 -5.3922367 -5.389207 2.2788825 -2.7431252 -0.7966025 -1.2803214 -4.0296702 -12.16797 3.3439107 2.5336428 -4.2961044 4.805158 2.6136372 0.89572155 -5.4104633 -1.3435076 3.3839169 -4.328608 -3.4908009 -3.2472372 -2.7943034 6.33404 2.7486236 -2.7699232 -3.3294218 -1.7670854 2.6185417 2.356672 -0.10176647 -2.4380512 -3.5856402 0.37901253 5.248111 -2.256088 2.280712 1.9472697 1.3955483 -7.0343437 -2.039739 1.9378947 -1.6911479 -7.203419 6.4939804 0.035085946 1.8962555 5.0916505 4.493286 4.595602 -4.9591274 -1.4808762 -2.6307008 6.45699 -2.06772 0.55272985 0.662999 0.38192612 -3.9831972 2.4654458 6.116887 0.4297192 5.305044 3.9102888 -4.328916 3.8269358 3.6083126 0.9209882 4.2957034 0.13402212 -0.6726661 4.874926 0.014226951 -0.91920984 -0.65967906 -0.0794765 1.5647042 3.1867545 -5.9803643 -3.8369498 0.58158165 -4.146514 -4.2691197 4.6325364 -0.55528975 0.46557492 -1.9756798 2.4744275 4.8662333 3.8805518 -5.775597 3.4427376 1.0573792 0.64776736 -0.49379736 1.4795773 -5.718686 -4.9894557 -3.0121682 -5.159835 1.7734566 -4.0511246 -4.2315187 3.3078587 2.8147988 -3.1462994 -3.2070816 3.8834133 2.377838 0.06626256 -1.0782969 -1.8833927 2.1126246 4.9267426 -1.7131824 3.5916038 -2.0276175 -3.889221 -2.4519913 -5.849974 2.4728851 -6.660206 -0.6315285 3.1863556 0.36966765 1.7260598 1.0750341 1.4290788 -1.4363546 -1.451342 10.551242 5.4778295 -3.2615733 1.7313037 3.596567 -0.8079126 -6.6607018 -12.058968 -3.1585743 -1.9134258 4.5404673 3.5897167 -4.769173 -4.9943757 1.4498122 7.040448 1.5454894 1.9108497 1.582948 9.158439 -0.70232105 -2.1240544 -9.537847 3.1670055 -1.3504376 -1.0377365 6.8710527	Triptoquinone A is a tricyclic diterpenoid with formula C20H24O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of p-quinones and a cyclic terpene ketone.
86290186	15.917046 30.609297 11.294757 -25.47609 2.8047903 -23.422773 -16.517437 19.253448 -20.99914 20.16705 36.116886 -24.401777 11.852435 -6.1496096 -1.2713679 -16.494184 6.6781244 26.085606 -41.773945 2.8123143 -16.512365 -10.82393 0.94549894 -42.84837 -18.710241 23.184317 2.5016673 40.499084 -24.437634 -25.419611 1.5226382 -20.379757 -11.914001 21.424572 40.16085 24.459387 -10.338546 48.16078 -6.197108 22.027067 -5.3507886 -31.184658 -7.3874664 -16.594227 -38.764576 5.7084155 -3.217957 11.744448 -7.91821 18.663435 35.62007 17.057774 27.110477 21.851152 20.114195 -29.030115 0.9288831 -3.2452462 -4.391799 -16.593603 -2.377299 -40.863476 3.0825076 50.086292 18.103678 4.440971 6.1087313 -8.026036 24.441528 -15.918181 5.34293 -2.1326818 -23.302895 19.020874 -8.898297 8.588428 -14.587724 29.096897 12.733427 10.904082 -22.555258 -3.5430133 3.897704 29.442669 6.3383365 -1.4771079 12.535805 14.043972 48.828953 -29.600927 8.670014 18.54088 28.329172 -8.100696 -6.4583435 -2.6667936 12.029048 -2.513016 22.221449 22.34156 22.948635 15.7551365 -21.726564 -5.1020055 -36.665905 16.222878 4.9347963 -1.8732306 15.687314 36.312523 -19.229715 10.09296 -39.629837 -9.255789 4.3871193 7.598979 -20.37482 16.66007 27.15118 32.851574 51.73542 7.8306913 -14.601536 -0.858576 26.455074 -68.956154 36.926895 51.74778 -2.3112428 37.610416 43.445404 -26.332685 -19.483232 18.535994 34.938316 -12.194365 16.207134 9.449677 52.195347 10.3368435 -20.444637 0.018813267 0.99852264 18.070322 44.042763 -62.77321 -13.02648 46.378357 -36.27994 2.181918 8.522243 0.817104 -35.892784 7.7496877 -14.63843 13.822034 18.022745 44.290543 61.535282 -10.05826 -45.484787 14.343346 -20.389343 -26.753704 33.772293 0.12508418 22.972818 37.279266 -25.248716 28.241173 17.667088 35.04556 -3.7003303 5.9930797 -9.413692 -1.1193779 55.79857 18.188585 -34.802994 -39.36645 2.914024 8.902183 -19.24032 3.3596313 27.094297 15.890076 -7.8179336 1.2240546 20.092142 29.552774 6.649757 53.65558 -3.160639 -5.1048417 1.782578 8.911143 15.544356 22.189547 15.277728 8.661136 -24.080662 -0.9258186 14.731775 13.055907 12.942379 -20.840893 3.164084 -4.9347086 6.7023444 4.6296906 -18.419716 -0.7802712 20.406012 -35.54205 1.311549 -6.543874 -13.296921 -12.61184 40.983555 -13.178 -15.891885 29.402172 -23.660412 19.796665 -70.488144 10.597713 -25.18524 -0.128999 -22.016 23.665249 11.756706 12.848253 -15.140888 -24.088179 9.280459 1.6832218 49.449257 -6.930465 -24.556126 -9.43938 -3.558592 -6.30776 12.466111 -14.549694 12.586305 14.258848 1.647871 -4.853248 -12.512133 39.003876 27.340364 -0.8668001 -2.6473408 3.2121196 11.067324 -12.979044 29.224928 -28.479427 -27.32072 -16.176224 14.117124 -21.402718 -4.195364 -18.716866 24.350298 0.009251162 8.264529 -19.035658 31.40738 -16.332268 -18.83716 -9.656026 6.711312 4.8887353 7.317124 53.589687 -11.408736 -17.99568 30.854574 -13.554841 -17.064667 3.9180102 -18.207975 -3.6559935 35.34047 20.574608 8.075329 -17.490028 25.610151 22.28453 30.570791 9.030374 25.642672 -6.947004 20.524714 -19.484768 11.862632 3.2721624 10.865336 18.780964	1,1',2-trilinoleoyl-2'-oleoyl cardiolipin(2-) is a cardiolipin 72:7(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin.
2783	-1.30479 1.9329321 -2.0361595 -3.172532 -0.4600045 -2.032733 -5.42885 1.3641334 -2.2081344 0.4208096 6.983143 -4.6352906 -0.38763252 3.5343478 2.5234606 0.53059596 4.715236 -1.1902658 -11.427557 2.6911993 -5.2644043 -5.065068 1.1857463 -4.9226127 -2.1330335 0.2023934 0.7671771 7.1304803 -1.6964087 -3.4190068 0.068195626 -2.0995324 4.580712 7.8834815 1.5463763 7.3014426 2.092349 1.4814545 -0.730798 0.04404986 -3.1572223 -1.5524856 -0.8253962 -5.9212666 -0.6943634 -0.9493361 6.847302 -4.687566 -0.25822854 6.347877 3.9962912 1.3126339 5.719346 1.0101236 2.195286 5.289752 -0.9905017 -0.62841123 -2.821921 -3.1971962 1.7190951 -1.4567147 3.7077909 4.6016145 -0.8274612 -0.692773 3.6237247 2.79981 -1.4879899 3.3245165 1.8721614 5.848551 -4.0661035 1.0025108 -1.691129 0.69216645 -2.1353455 3.5447252 7.7163677 6.0453124 -0.67692184 -0.9054073 0.051944375 1.236896 0.96068114 -2.6723392 1.1683946 1.2259911 8.173673 -0.5040802 -1.9017067 -4.509943 1.008191 3.7019563 0.8560747 5.0672045 0.012167804 3.4611373 -2.5944538 2.5273864 3.7935722 -1.979465 -3.5329409 -1.9303377 1.3125558 -0.46413788 -3.0005012 1.5460027 2.1854863 2.9113636 -4.7550397 -6.227663 -5.009808 -3.069272 2.133853 -1.4489657 1.0993254 1.8887548 -1.4335259 3.8849478 1.6657248 -3.7770736 -3.0817728 -1.1711837 1.5904341 -3.6820545 4.8010564 3.4507976 -2.246275 3.6479845 3.2120302 -2.1685245 -6.429241 3.834913 4.131736 0.38519508 -2.498444 0.356031 4.8413496 2.2785282 -4.0219045 -3.3871653 -0.09771767 1.3838192 6.2562847 -10.133136 -3.1108553 4.3024836 -7.0518374 0.82344514 3.5627747 -2.7355459 -8.405724 3.1352737 0.16860566 0.70769256 4.2685094 1.1561168 -0.8498169 -4.7291822 1.0756131 -0.704596 -4.967388 -3.9580407 2.2242582 -1.5256875 8.192377 5.2122984 -1.5271934 -2.6670818 -1.0504075 1.9793168 4.518908 -3.1600928 2.1867907 -3.286937 4.7974253 0.6612088 -3.6902912 -0.7734957 3.3437042 -1.3090442 -2.5350616 -1.2297764 3.9011238 0.8001911 -3.3299973 2.5751326 0.6018328 0.6069788 4.193513 1.1469011 -0.028913273 -1.6258752 -1.1756794 0.62903905 0.5854851 -4.0646877 0.0038211197 -1.4730997 1.6357259 -4.9265265 3.7109075 0.6033754 -1.6162767 0.2238932 -3.2927039 -1.8692203 3.2921169 -0.8957381 -0.89278245 6.2070594 1.4304991 2.4095535 2.2404323 2.0260725 -1.897721 3.2668025 -1.3076268 1.0343418 4.389176 -6.3711247 -3.2338006 -0.17977458 -5.4992156 -1.5243837 3.1354802 -5.0524116 1.5191848 -1.1643286 2.889722 7.316665 1.0525794 -0.9082874 0.036037117 0.77881455 1.8865179 0.5230942 0.16695043 0.36144084 1.007015 -1.6815292 1.8720921 0.062024344 0.24446088 1.2210057 2.092265 0.34344205 -3.4379802 1.6918311 1.4823192 6.213816 4.295627 0.6964819 -5.2953057 -2.0950007 2.6571527 -2.1428194 2.686525 -1.6828017 0.6998136 0.8073728 -2.1408026 1.2826669 -3.1035783 0.12046318 1.6047517 1.4660587 3.5028799 2.2769544 2.372332 -3.617803 -0.58219886 3.8191938 8.668261 -4.887275 -0.21875145 3.6249774 -0.5783605 0.6977281 -7.689253 -3.899617 -4.5953555 3.590802 4.5568814 -0.45669258 0.4912557 0.2234842 4.4931135 -1.0646645 3.478493 1.6311283 5.104091 -6.3585453 1.3763111 -5.1041517 0.42154592 6.340163 -0.65870434 0.22674966	Clenbuterol is a substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It is a member of ethanolamines, a primary arylamine, a secondary amino compound, an amino alcohol, a substituted aniline and a dichlorobenzene. It is a conjugate base of a clenbuterol(1+).
8288	-0.33188275 6.5625434 -0.31798753 -6.711548 8.424242 -4.2511334 -9.412687 5.065367 -9.401907 5.116426 12.7765875 -10.233828 3.8115716 5.982067 4.2648406 -7.835426 0.5891952 0.37763315 -17.584307 6.6863394 -8.443669 -5.9872084 -2.595314 -10.853155 -1.1478269 4.663927 -1.5544386 10.890022 -4.0888247 -13.0580225 -2.5082438 -9.706381 2.1313953 7.530956 3.6971858 8.287783 3.4022498 13.282264 0.9206875 5.356231 -8.896359 -4.3010654 0.88556325 -6.1246257 -11.307877 -1.5628402 9.103619 -6.329401 -2.5121136 4.119856 10.669376 0.7217194 9.640911 4.6104665 4.904113 -3.718823 -2.1335618 -5.1396065 -7.5145955 -4.0015306 0.7804445 -3.825714 4.471 8.346335 2.054394 6.0760994 -1.0710396 -1.272676 -2.0478127 4.042604 -1.3661888 3.7529566 -6.5001373 2.388377 -0.70897096 0.9815068 -4.601394 5.5641756 7.525176 8.807601 -0.24029991 -3.1774654 -1.7457235 4.1600537 -2.858357 -2.4655952 3.8779802 0.046551913 14.637642 0.22485891 -1.6069307 -1.8281506 3.451995 3.540487 -0.5638654 3.982948 0.7568612 2.5078382 -4.5395617 2.2938685 2.1542807 1.030411 -7.8711843 -1.203015 -3.678897 2.7008162 3.1880698 -5.0143833 3.9776995 9.963504 -7.557811 -5.926063 -11.745501 -4.669738 6.9081144 2.0505848 5.065632 4.9515953 -2.2294536 9.665876 9.167333 -4.9283257 -7.482482 1.1039343 8.520924 -15.641196 10.917435 8.959657 4.375166 9.833809 12.733029 -4.9098535 -11.923001 9.491533 7.2399225 3.5239058 0.6010817 -4.015335 10.33134 3.7237523 -4.2803516 2.647005 2.1640902 2.9321535 13.48425 -14.1794405 -1.4713805 8.312563 -12.930382 3.203462 8.842857 -6.924054 -15.33368 3.2049723 -4.049702 0.3203268 7.5234027 3.7710476 7.9383564 -7.5416503 -4.526436 0.946794 -10.648913 -7.6759877 10.528471 -4.6186566 14.388279 10.964899 -8.065058 1.1325996 1.9249303 7.474166 7.2516623 2.3840811 3.5800672 -4.573229 14.101099 2.00309 -12.724324 -10.340614 9.08328 3.0400624 -6.3136606 -5.239643 10.17235 2.6709948 -13.187721 5.4913387 -1.875346 2.183126 13.625407 7.9386635 -3.41792 -2.5805905 -5.25072 -3.3254776 4.6275644 0.8328829 -0.30149087 -0.51826173 -0.8348426 -14.729614 5.383888 5.2611237 1.9010929 -2.0005994 0.52442825 -1.555087 8.413974 4.998967 -7.3655596 7.674785 7.4371285 -2.077183 4.8735237 3.754122 -8.45367 3.076105 2.2080364 -3.1280148 3.653825 -3.8125117 -9.474773 -2.364781 -13.902793 0.0799909 2.0309732 -5.837057 3.3031561 -1.4290582 6.407462 9.418311 -0.6681527 -5.3513894 0.8480839 3.2106068 4.3957267 -1.271326 -4.0755954 2.588964 2.2732475 -5.2817807 1.2871974 0.31492808 -1.5651027 -2.4872236 8.10638 -1.2346667 -8.37025 5.119354 5.298874 11.382857 7.7593427 -1.3417528 -5.5389175 -2.8890483 7.8224387 -3.3503368 -1.6729163 -12.695738 4.05922 -3.694654 -9.022585 -2.1797404 0.20714808 -2.2949224 -0.5167809 1.9792514 7.63474 3.0023642 1.4156418 -5.8618345 7.2292204 11.015433 13.523154 -7.038113 0.471413 5.5906754 0.88890725 -3.8278074 -9.26927 -8.130303 -8.670103 7.8668394 8.576343 2.7900012 9.182518 -2.5724967 4.41447 -1.5884148 9.695146 6.0480156 5.7760167 -7.4966345 8.790161 -6.740311 0.5075341 8.56635 2.8055522 5.6622024	Ambenonium chloride is a symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a neurotransmitter agent. It is a quaternary ammonium salt and an organic chloride salt.
10342293	-4.5486054 0.67681336 -3.1169043 -4.2520995 -4.638841 -7.7937517 -6.8779364 1.3334961 0.99579006 3.4299166 11.131428 -11.021231 2.3510048 17.579332 10.217276 -2.877453 9.094811 -2.1304173 -18.462143 1.8239902 -1.1718261 -7.716447 -0.27967465 -9.400609 -0.58211756 -4.0198917 0.73993635 16.00644 -3.7866325 -2.2282572 0.23913775 -1.0596772 5.963958 2.8960032 4.583938 6.283927 0.53352123 3.1149304 3.0309079 -4.303393 4.1381702 0.4312815 -3.5974236 -12.8257265 2.489402 -3.3900862 8.104927 -5.884941 4.681528 9.863894 8.15171 -4.4230623 6.7357106 9.984274 2.2033799 2.621661 -8.012674 -6.791814 -5.304385 -5.6706786 -0.95867157 -4.4855466 -2.6137762 8.078998 -3.1931825 -1.4134828 3.9958987 1.5222607 3.2123923 5.661109 5.9106293 -2.44761 -6.090622 1.6703613 -3.3099039 -3.7925732 -10.680794 13.019393 10.969619 5.342143 -3.3107502 -5.415903 -2.2316353 1.7228122 3.427004 -1.124501 -2.6546874 -5.457857 11.660834 -3.3649127 -3.419603 -4.29191 5.0106792 -0.8194874 3.2494287 2.6522443 5.151187 0.63579476 -0.9846937 -1.8511839 1.6154499 -10.335978 -11.216311 -3.9659047 2.883474 5.0064473 1.0090314 -5.5742564 4.8602304 -1.3839084 -5.47602 0.16120885 -8.229707 -1.6935245 5.8622622 -6.9786634 -1.0265158 0.17971724 5.5507193 11.792433 8.234014 1.8833447 1.2055652 -0.8171022 7.3134184 -13.084863 9.27216 6.6867595 -7.932816 6.027234 4.894603 1.6872141 -13.7971115 5.309774 15.531794 5.27274 -2.5153108 -0.0697884 12.297366 14.385728 -8.677249 -4.748337 -5.4699616 8.669958 11.095989 -15.686752 -1.3834062 -0.15370804 -10.8653555 1.6611743 3.9263825 -1.9257349 -21.448658 6.486537 -1.4418287 2.8157763 8.791567 6.0400968 6.64173 -10.607312 -10.690016 3.2624445 -1.332608 -8.428401 11.111411 -4.3515654 9.324808 10.158891 -5.4800606 -3.0523849 2.9526324 8.900815 5.5611706 -0.16199987 -1.352428 -1.4501226 8.827241 7.2912908 -5.8208094 0.68313414 4.298568 -2.2452528 -11.465668 -5.3115287 7.104301 -3.4823642 -8.312581 4.7144613 1.8434992 2.3719177 3.1311562 3.3915713 3.5843484 0.08718206 -3.8919523 0.865081 5.4913034 -4.7024827 -0.4330322 0.5106585 3.1373382 -5.9826555 3.7863994 5.306209 -2.4870372 -0.79585874 0.020507753 -4.876869 4.7346454 1.6781869 -6.842827 6.6476774 0.14915115 -4.7794313 5.4709926 1.3606583 2.7737718 5.3718905 0.5639279 -2.5044153 2.3284574 -3.6023374 -7.311262 1.9099607 -9.323271 -0.30380866 7.290438 -2.5073128 2.5713532 -5.093144 5.1396275 9.426079 0.15266722 -5.0576925 -1.3833575 0.29526478 -1.95706 -1.9779544 -3.144606 -5.665764 1.188999 -3.271848 -4.0839176 -2.77512 1.1540039 1.4267992 4.4386625 0.4509268 -3.5321417 3.6548839 0.5454701 4.86087 5.3779507 0.77207166 -3.8245642 -4.1725564 3.055529 -8.888608 2.1948328 -6.8662724 -1.5181462 -10.711587 -6.9645143 5.7966495 -8.305327 5.4924073 -0.12853411 4.1382046 2.257959 5.414836 3.3996525 -6.339988 2.0349252 13.737169 9.140302 -0.9880524 4.5219374 7.702316 5.2224226 -1.8813484 -16.342545 -0.7150735 -11.422445 5.4620023 8.205892 -6.908376 3.9486268 0.98805547 12.18346 3.5094004 4.3640985 2.8370955 10.834167 -1.8302687 1.4542754 -6.2892714 0.9370973 -0.49925125 3.6882386 4.9352226	Cratoxyarborenone C is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, methoxy groups at positions 5 and 7 and two isoprenyl groups at positions 2 and 8 respectively. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an aromatic ether and a member of xanthones.
92729	3.1749587 1.6949787 -3.1955106 -8.515349 -2.9082766 -3.5231862 -1.4786031 5.29358 -1.6941442 1.9429636 5.372666 -13.966564 1.5020221 10.698961 2.044712 -3.888548 4.0962286 -1.2935764 -9.726698 1.6652483 -7.701351 -7.002791 -3.2600334 -8.391601 -3.9667416 3.3051145 0.47348318 16.181429 -5.5730224 -5.9585385 2.0478563 -2.9005857 -0.45477077 8.364218 8.640998 6.609117 -2.6214044 6.1841846 -4.154252 1.7302036 0.08701271 -4.905283 1.9609708 -9.655936 -6.524907 -2.3384278 3.270623 -0.13275614 3.2943025 8.848339 4.4950204 -1.9475951 3.9918752 6.1404552 1.862474 0.22968602 -0.08260043 -1.260612 -0.15064646 -2.7955077 -0.9183129 -10.85469 2.0088258 12.005121 0.46685088 0.044207558 2.9198103 3.9526536 0.5073515 -1.0409566 -0.09151663 0.579715 -7.5704575 -0.30341488 -1.5312294 -3.192732 -3.4494624 10.990313 7.734767 7.957723 -3.8756642 0.55763155 -0.37450916 6.962368 2.604118 -4.937908 3.587286 -2.550868 16.0909 -5.319123 -0.941324 -0.047071084 0.94847804 -2.826922 0.44732666 6.6751695 -1.0965452 4.364542 -2.7214282 4.5055933 1.9663893 -5.381166 -6.653913 -1.647228 -1.5997063 4.6492906 -3.0874557 -2.2727988 0.65554667 5.5088444 -6.4801636 0.705016 -6.7679114 -1.7660607 2.8352757 -3.5766957 1.185494 0.68308675 4.3601704 12.311083 7.8704104 5.398664 -4.61197 0.5688197 4.23291 -13.498014 10.224164 7.8193693 -3.2687082 4.6291423 10.59465 -3.6642609 -10.586375 1.4419183 7.6957808 1.0675517 -0.29687452 4.066415 13.676268 3.8916812 -8.658181 -0.9845422 -3.2322762 6.1769094 5.7649145 -14.94134 -5.2304134 4.499386 -7.721469 0.5381888 -0.9321191 -4.305884 -15.201394 6.630373 -0.40310636 -2.4976132 4.3790326 7.298565 7.0787644 -4.362322 -5.4623094 2.5345674 -3.705105 -10.029763 1.4157871 0.061822988 6.8682256 8.603884 -3.8563046 -0.7402444 -0.5232674 9.50421 -1.0443977 1.1790519 -4.2239 -5.8545027 6.109942 7.25473 -10.776871 -9.216025 4.1902876 0.95515037 -6.4438953 -0.08224304 6.991355 2.7906938 -6.2784085 5.749986 3.240903 9.564527 5.5491376 9.902633 -2.4207845 -4.5555606 -0.78032815 -2.7329812 2.3418763 0.30012846 2.9739513 1.075827 -1.2618139 -1.0905792 5.039916 7.0667434 -1.6918709 -2.9534879 2.2421784 -2.5917087 4.5904617 2.3016868 -2.6466904 1.0610132 -1.6487125 -6.640452 -0.10386312 -1.1285894 -1.0933228 1.9123312 4.721442 -1.2275952 0.25315738 -2.8689702 -7.46284 1.3668181 -13.055054 -1.7902222 0.31683064 0.038072854 -1.9156783 3.1407676 4.2936225 5.6756277 -0.9322322 -6.716168 4.731944 -0.24561217 5.465066 0.08132962 -1.1174161 -3.7778287 -3.3350232 -0.6191901 -1.2624719 -1.0540226 0.9984385 1.433721 1.2365927 -0.25936413 -5.6602726 0.09421338 3.158711 3.211174 2.8753598 2.2284951 -2.1807094 -1.1646223 5.823616 -3.8233573 -1.4354475 -2.8082848 -0.32501876 -3.168946 -3.8059664 2.3319895 -0.6127795 3.2322285 2.1654458 -2.0047271 4.0229964 -0.0077742636 0.53122944 -6.0723453 0.37046242 7.26972 7.566131 -0.75346875 2.5371017 5.915042 1.9555901 -5.0581794 -12.765747 -2.1172836 -5.5715365 4.4231143 8.122171 -2.371921 -4.3900447 0.30395496 8.788708 3.543522 6.4356833 4.0630217 9.123143 -4.9636297 -2.7710035 -13.254532 2.7232385 -0.14739439 1.1090885 5.0230527	Gamma-tocopherol is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has a role as a plant metabolite, a food antioxidant, a food component and an algal metabolite.
11213569	-2.1825473 4.465839 -2.0357184 -2.5748718 3.8726914 -6.2400293 -8.908282 2.3998811 -5.598451 3.4588149 3.9848442 -7.1425 4.021717 4.312943 2.9403467 -1.2482817 0.3106294 1.7437955 -10.196182 4.134297 -5.888893 -0.7131977 -1.758257 -8.724699 -0.58079726 3.0552533 -1.8236111 8.55887 -4.952695 -4.839703 -2.6388 -1.8383611 3.2648754 3.9279857 1.0194434 2.7793617 0.09342854 3.7333639 1.6134567 1.9011165 -3.6690102 -2.5599213 1.8790561 -1.3629965 -5.730626 -3.7464943 5.547146 -4.196064 -1.9940128 2.4806678 4.4819555 0.788872 5.025756 3.034106 0.9172472 -2.1033964 -2.6390567 -4.2352366 -4.848468 -1.5653529 -2.1910124 -3.1699245 0.7324397 5.5501165 -0.94366926 1.9391184 -1.5535415 0.97300094 -1.9814185 1.6687454 0.8030388 4.143425 -2.6929052 -0.7317339 -2.3593287 0.4562328 -3.0925977 2.428269 4.184517 7.1547675 1.0421805 -1.3035945 0.37192875 3.2118747 -1.1554536 -1.1260798 2.9281747 -0.10487433 6.5680075 -1.6763049 -2.741091 -1.5666307 -0.41320255 0.83505994 -0.286823 -0.0651 -2.3015504 -0.14226137 -4.8212013 1.2004802 -0.5770921 1.0991153 -4.2796774 -2.6457248 2.066917 -0.65108603 3.7538972 -2.5663776 0.33302817 4.948449 -2.228659 -3.8985858 -5.449545 -1.8469296 3.9512923 -4.0913053 5.919207 1.831973 2.3394177 5.8929653 1.8370984 -2.0264006 -5.3595157 -0.22608346 5.2197633 -5.7370677 6.29554 6.090315 3.3659377 2.0993648 7.9803257 -1.941326 -5.5323253 4.30513 5.447068 1.7036704 -1.6019047 -3.2148883 6.0055866 4.6781626 -1.0158335 -0.026063003 2.4137392 4.261555 9.306092 -8.499236 -2.231889 4.683783 -9.004709 2.260657 6.718381 -1.3756043 -7.653813 -0.9481969 -2.0303426 -0.08896953 4.134394 2.2664518 3.0536954 -5.959944 -2.8254817 1.1882095 -4.3497868 -4.4149556 4.8397512 -5.4746614 8.627831 4.430531 -2.2748752 -1.1263524 -3.6609106 -0.19921944 5.3184958 -1.2656126 3.8330443 -4.515765 5.3122206 -0.38954616 -5.9696646 -4.080115 7.170666 -1.1552191 -3.4987025 -3.7149713 7.777854 0.80742306 -7.156034 1.3587393 -0.14921252 2.1372926 12.877028 3.0856447 -1.532861 -2.7167578 -6.195177 0.15040827 0.93409073 -0.7668884 1.4731827 -3.095193 0.6911268 -11.009207 3.0015943 1.3748834 -0.6132198 1.5719559 1.0143337 -0.2815882 6.3601503 3.3649168 -2.0810466 6.741067 5.059162 0.26537886 6.0318823 2.5255225 -4.4399633 2.662566 0.32364768 -1.1117117 3.087866 -8.079584 -5.8204317 -1.4646324 -9.8001585 1.679433 2.7008612 -6.5357957 -0.33463073 -1.8596948 -0.16433576 6.2367845 0.075975314 -2.8089895 -0.16087273 2.8781266 2.809726 1.211014 2.060749 2.1239703 2.720522 -4.6011806 -2.4790404 0.65175426 -0.5713617 -3.1181731 5.970714 -0.35556585 -3.9739432 2.4580464 4.3076134 3.5843406 2.0831757 0.051393732 -4.2533445 1.8675749 5.325787 -7.3680334 -0.7565354 -5.5191317 -0.010576073 -2.4071603 -5.2765455 0.50542885 -3.6030772 -0.97940624 0.42487413 1.2315179 3.7408686 2.7853527 -2.58455 -1.3603204 2.7939951 8.347469 8.178792 -5.0868044 2.5131423 3.160876 -1.3975029 -2.8259673 -4.1922836 -7.541532 -4.9798117 3.8273215 4.9447193 -1.9772829 3.6962342 -1.0420892 2.744457 -2.305872 4.705189 2.31907 3.3002055 -2.7707388 3.0615013 -2.5035696 2.6442444 2.0223653 2.1419363 2.6982129	Clobenpropit dihydrobromide is a hydrobromide salt obtained by reaction of clobenpropit with two equivalents of hydrobromic acid. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H4-receptor agonist and a H3-receptor antagonist. It contains a clobenpropit(2+).
53392495	-0.43031314 13.487449 -6.5705667 -6.591279 -0.4175324 -16.696583 -12.518113 6.2396555 -1.2366569 4.9100575 15.311223 -23.179752 -2.2787194 20.913689 8.134916 -3.30632 11.454194 3.0902529 -31.40349 10.346198 -11.059362 -16.240086 0.24645019 -16.001854 -3.1560948 3.361155 1.8387605 25.30686 -7.8023233 -8.474019 5.5092125 -9.381602 3.8280048 13.884528 9.096702 9.949764 -0.72194886 10.838821 -3.6324587 0.28038916 -3.7635808 -2.1469612 -3.354546 -14.647755 -1.8760902 -8.564193 10.538266 -6.514683 5.8973274 17.443657 12.925369 1.9465312 10.781082 10.729987 1.1733168 2.144654 -4.6395407 -4.1725593 -5.4240327 -7.975028 -4.8943787 -15.635903 -0.19952519 15.230753 3.8433912 -5.318107 7.60685 5.1053767 -0.85159177 8.009323 5.704758 -3.036068 -4.991876 4.81213 -3.4572556 -4.742622 -12.39933 25.034594 19.402548 19.804247 -8.675852 -6.7453856 1.958622 6.6773424 4.523988 -8.092938 1.477535 -5.366185 29.642433 -10.874035 -1.3620843 -2.9732733 -1.8669419 -2.863984 3.952292 8.811744 0.49481323 2.740948 -3.0990298 4.2840376 4.666504 -12.815268 -20.20896 -5.917217 5.90067 6.7439394 -4.7183867 -2.8666766 1.0263638 4.3380804 -11.455105 -3.2704964 -9.304291 -2.2365816 16.569168 -6.0192165 -2.485946 1.9047498 11.394434 17.660332 15.575997 5.5417123 -14.843367 -4.2250657 15.354563 -20.19377 18.688452 17.127296 -13.137031 9.763917 15.398301 0.48498142 -20.688097 5.7580276 26.172443 4.4104114 -0.08757967 1.1275907 16.126068 15.048641 -13.786541 -7.8318844 -6.8320026 13.039381 19.45784 -19.521233 -6.794255 7.424719 -16.936062 4.153835 13.490219 -5.2873883 -35.725746 10.607502 -7.1697273 4.4345894 18.88993 10.128832 6.924946 -12.18196 -15.521273 4.1644893 -8.37595 -13.152719 18.026855 -8.491512 26.719376 13.016147 -8.347975 -5.667947 -1.9757222 13.394999 9.891693 -5.465286 -3.078177 -0.86960435 14.0007305 11.527321 -14.0575905 -6.290493 6.456475 -0.9288218 -19.461914 -4.91327 13.092891 -2.9317527 -10.352717 7.9295497 8.973352 12.402445 4.0178604 10.80712 -1.3625312 1.6163522 -9.794639 1.359117 7.196589 -1.8536257 2.4477992 0.43370032 4.980668 -14.431423 6.975282 10.777443 4.390835 -3.0516453 -3.2107255 -6.391351 9.383294 5.020783 -0.9418038 8.441254 2.0549967 -9.140238 1.2942435 3.1400914 -2.836383 2.205321 2.6413913 -8.720283 3.86233 -10.819794 -8.148493 5.544992 -24.402863 -6.223805 2.6918485 -3.1353092 -1.7516941 -0.89828855 9.778711 14.783465 3.5711484 -7.0861354 0.051499583 -0.35343343 7.9864173 1.2734673 -4.8242855 -9.408854 -2.7261615 -14.179371 -6.3830395 -4.7984266 13.495224 0.79145086 4.584901 -1.8637619 -6.6677485 2.8637013 9.973471 13.445164 6.3655953 6.8347206 -6.5422287 -6.1305203 12.345423 -14.671172 -2.5691555 -7.486721 1.7318685 -14.967338 -6.860135 1.7259066 -7.0499945 3.9968944 2.144796 -4.430868 11.67958 6.042254 7.43536 -10.11806 -3.5516896 17.420078 21.593925 3.353239 5.8562264 3.8797543 8.132341 -6.0446005 -26.942024 -11.282106 -11.958431 13.193209 22.908087 -11.109111 1.091043 -1.5476065 20.72559 3.5039654 4.3482175 2.4546752 24.416382 -9.038682 2.773991 -22.123175 7.2551575 -5.160019 6.255109 15.7033	Dinapinone A is i would ideally like to have both the M and the P atropisomer, but I don't know how to indicate atropisomerism
62712	0.28181902 0.13988169 -0.47241044 0.033138454 -0.34574863 -3.0587106 -0.5557989 1.3595828 0.5478659 1.9274306 3.4650786 -2.118339 -1.5751133 1.0045421 1.5259876 -3.2672064 -1.2741184 -0.83405554 -2.943947 1.1776143 -3.4818337 -0.7799415 -0.90781236 -0.44340885 -0.20238402 -0.9066247 0.20294715 0.3784932 -3.0259936 -0.27120975 -2.1306794 -1.2880293 -0.47826785 1.9104292 0.3034587 0.8332566 -1.1502868 1.5435396 -0.94802964 0.23485535 -0.47472137 -1.1300597 0.57621163 1.4827915 -1.0493256 1.0744551 2.9338596 -2.0782027 -2.8326504 0.82227033 1.8222141 0.61253095 2.9921002 2.5177374 -0.23318332 2.1290889 -1.8927883 0.39825615 -1.823561 -1.0937349 2.640067 -0.1165095 -0.702403 -1.3416159 -1.9388144 0.5913444 1.4469339 1.570122 0.4004412 0.06391489 1.3507601 -1.7704941 -0.865868 -1.0629952 -1.241753 -2.239843 -1.7495894 1.2593704 3.3537185 2.5254045 0.93513834 -2.159264 -2.463601 0.6446012 -0.5242301 -0.99150634 -1.7203287 2.4811418 1.6071599 1.5505581 0.028038934 -0.036172867 -3.0224383 0.714024 -1.393777 1.4024539 4.432148 -1.2488726 -0.72807693 1.5369368 -1.5094727 0.1557824 -2.7268617 1.0822769 -0.22535664 -0.6526872 -0.884495 -1.2749174 1.602003 -0.40516323 -5.0330234 0.8617708 1.8201503 -0.7889788 1.9407862 1.358762 0.21177854 -1.2830561 -1.0442101 3.1587746 3.2557342 -0.9779126 -2.695991 -2.5174088 0.69494003 -0.14604744 2.2126305 -0.8812139 0.7547467 1.1556681 0.50653267 -0.921734 0.26952645 0.7309378 -0.043853775 -0.46411812 4.271705 -1.5508924 0.9408043 0.809596 -1.9353589 -0.19277903 -0.12243037 -0.2923766 3.200091 0.8598927 -1.3520049 2.1925642 1.0254914 -0.8000612 1.4333068 -1.9799631 0.36683592 -2.3446784 0.46290016 0.49916777 1.2829065 -0.82528025 -0.2298014 1.5569439 0.05898206 0.4286608 -2.3751163 1.8188826 1.0111638 -2.2298644 1.1547192 -0.22325629 -2.2399795 -0.50974345 2.4284334 0.95893574 1.5060062 -0.2022906 -0.0814491 0.6367404 2.7390714 3.497482 1.1528194 -0.87110436 -0.30563104 3.3723989 -1.0215231 -0.6635606 -0.25008056 0.88572496 -0.17542142 1.5063787 2.016685 0.51337135 2.0116887 3.3473315 1.3843743 1.8412545 -2.5049493 -1.3361341 2.8123608 0.27525526 -0.8733517 -0.34628236 -1.9951344 -3.965488 3.3379602 3.7782059 0.45317066 1.0786774 0.22525576 0.99463165 1.9510832 3.4149218 -2.6142054 0.48651904 -1.3176647 0.7008358 1.2182145 -1.0501965 0.38943774 -1.0739173 -1.3962064 -0.11108192 -1.2084318 -1.5801419 -1.7580887 1.2994742 -0.13969551 -3.2053108 1.3100429 0.39294744 1.4674127 0.056556806 0.51705945 3.065582 0.13831916 2.2191281 0.52972156 -0.079366 1.0614098 -0.23470828 -0.5563841 -0.7307584 1.5216305 -1.8258581 -1.5351253 0.09096499 -0.37025023 0.651129 2.9746833 -0.090767466 -1.0087337 -0.49142802 -0.1707809 1.5493735 1.3679999 0.71492016 -2.1232886 -0.1479279 0.13188009 -1.6856623 1.4849055 -0.5182792 1.5057371 -0.8811731 1.699893 1.2734221 -0.10663965 -1.5295943 -0.27710986 1.8043128 0.7035943 2.1719325 1.4182775 -0.43139812 1.4733244 4.18577 3.4753928 -0.46951702 2.5550299 -0.738517 0.92992663 -1.0157237 -1.6128149 -1.6604552 -2.9473906 1.641222 4.778668 -3.4798834 1.8211414 -0.49608904 2.2580209 0.9977409 5.0124717 -1.8233604 2.8781853 -1.3274586 -0.41999403 -1.8224888 -1.7455897 1.0786736 3.7654269 0.25986764	Iron(2+) sulfate monohydrate is a hydrate that is the monohydrate form of iron(2+) sulfate. It is obtained from the heptahydrate by heating above 65℃. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in solid-dosage treatments; for liquid-dosage treatments, the heptahydrate is normally used). It has a role as a nutraceutical, an anti-anaemic agent and a reducing agent. It is a hydrate and an iron molecular entity. It contains an iron(2+) sulfate (anhydrous).
46173753	-2.320617 22.155067 -1.4460337 -38.36388 -11.732976 -41.97095 -2.1469166 20.268091 -3.236784 22.829473 25.948744 -29.101427 10.547914 5.504751 9.118835 -27.616348 13.279418 -7.665374 -63.770966 5.605891 -19.862747 -38.33326 -26.912806 -40.968864 -25.403624 1.5360372 19.716278 53.909336 -19.672337 -34.931545 -0.20236395 -9.808627 10.198339 28.401096 46.109383 23.393843 -5.4293814 31.172455 2.4839435 15.979872 1.1446341 -2.7897735 -8.228939 -22.569277 -44.08419 6.9071875 0.784274 15.966906 -9.17937 40.928627 38.963394 -7.901821 31.032124 33.494045 41.444572 -11.584766 -3.1237457 6.0139766 -8.685066 -25.408344 15.789296 -31.024288 20.050018 44.872036 -29.244654 20.619497 23.32226 -1.0351868 25.052074 -4.1988564 14.732684 26.902027 -57.28858 11.112009 -18.178463 -3.2355115 -45.345745 15.017426 12.288515 4.16442 -42.262844 -14.389158 -18.499887 23.791468 18.488094 -12.45437 10.856246 8.018478 37.959614 -8.470651 -8.273271 10.322167 22.908445 19.957233 -6.6387773 -0.31415337 28.318037 -0.8298365 4.273533 -2.1696222 25.140442 4.385953 -38.62879 -20.095375 -8.957833 6.7206016 -12.734669 -5.595679 13.421968 31.512583 -29.426905 0.81150985 -38.843212 -0.60586673 6.77789 -21.294147 -12.138941 24.585768 27.230413 47.914597 37.167946 7.1874857 0.41671938 5.6606255 19.501522 -69.09932 60.16767 50.419815 -18.337576 35.963078 34.857273 2.064174 -50.551167 45.90572 54.11743 -7.4892974 -2.156254 4.6972756 86.772896 34.2671 -26.397203 -5.5616193 0.95024043 34.24337 53.16868 -88.02242 -16.561222 36.763496 -58.358204 6.214415 -2.2725277 0.35626286 -58.631794 27.550621 10.4135895 -0.47584215 45.089737 49.006298 72.63061 -26.691679 -70.80434 10.506317 -25.806154 -34.805775 15.89845 -18.687239 50.320507 41.46131 -40.861393 7.108434 15.650938 48.00152 9.227773 11.079467 -21.428413 -18.68877 69.1511 53.147858 -35.831535 -40.888123 2.4000657 -1.3674794 -36.655277 8.070941 35.156635 13.646339 -14.919159 -2.2145703 12.094859 15.902128 21.711267 51.118366 20.358 -16.059082 0.24732444 10.563981 27.285587 8.161917 8.97445 11.057856 -16.823046 -6.0556087 23.269384 37.924793 0.14061189 -10.392825 16.575134 -2.83991 16.672844 18.009605 -11.063713 4.203904 -5.3975015 -28.573215 10.207395 8.52181 -9.452817 -2.3669713 38.14907 -6.6398506 -4.942598 31.37526 -30.717068 27.235317 -53.645782 8.891883 -25.822784 19.38448 -11.258565 24.083189 4.395504 15.621405 -27.741182 -22.156267 13.115198 9.057108 28.841389 -16.677353 -29.621523 -24.374939 0.84473544 14.948924 1.3827085 -17.835701 8.007751 3.2648926 -2.6937137 -10.595197 -20.959797 23.706854 26.223173 6.4968514 -2.8100998 14.896273 2.1386576 0.039114207 27.135216 -34.450825 -7.8222017 -2.2382545 -7.237296 -43.35764 -12.758716 -2.6971998 9.775815 15.784421 23.587322 21.202007 32.643253 -20.428526 -14.225482 -6.6016183 20.837133 14.516554 29.14435 29.711416 -7.859473 -5.350244 12.99515 4.755273 -36.526928 24.692446 -14.663807 2.508365 38.016956 -12.938409 -6.458401 -6.4424596 43.325504 17.560043 47.499413 -4.1429076 39.701214 -6.2726645 -2.324685 -43.97903 0.032611907 10.040715 24.95917 15.166473	Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine and in which the muramoyl residue is glucosaminyl-substituted at O-4. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-).
23462646	0.8416522 1.0241733 0.32044047 -0.30859202 -1.4915106 -1.1597822 -2.174211 -0.26447177 -0.95608115 1.871802 0.9516013 -0.28164503 1.4345531 -0.6894456 -1.1187056 -1.9256341 0.22887821 0.5437026 -2.4744987 1.0840929 -0.584836 0.057101727 -2.1495047 -2.079362 -1.0604324 1.153704 -0.24676703 2.0669584 -0.9752302 -3.1222167 -1.6304691 -2.066037 -0.19337007 2.3040576 1.9048513 -0.44992143 -0.26121515 2.6604862 0.6756803 1.3400674 -1.546604 -1.4677345 1.3208426 0.063505456 -2.0936651 -0.19798023 0.20640075 -0.41687995 -1.7816553 -0.45013708 2.5846274 -0.13860846 1.4939699 1.889678 0.3321259 0.012184581 1.0221027 -0.7952934 -0.40071514 -0.63766897 -0.6329541 -1.1972969 -0.55234027 2.466969 0.20914342 0.9647405 0.74535906 -1.4324925 1.2098365 -0.2836588 1.0559572 1.8973315 -1.1489512 -0.632737 -2.1822195 0.008172248 -1.0316803 0.37223512 -0.34411603 1.6665955 -0.21705416 -0.9174117 -0.55814654 2.7458243 -0.7314248 -0.9934047 0.36957934 1.256429 1.0019186 0.12110061 -0.4365961 -0.18476704 -0.62303317 0.2065461 -1.278499 0.881284 0.52406204 -1.1234847 -0.13810106 0.50861263 1.6209419 0.41850537 -0.68431497 -0.7182802 -2.3196511 0.5772095 0.4151101 -1.1165776 -0.84868217 2.007835 -0.4293069 -0.21250376 -1.3686467 -1.1081141 0.758268 1.0165212 0.19365285 0.07634348 0.78590345 0.8960818 1.3987432 -1.2743248 -0.73575723 -0.41726428 -0.062207725 -1.7217102 1.511505 1.9547608 0.9695181 0.58774745 1.2665141 -2.069533 -0.67127335 -0.16535984 0.67264783 0.07122329 0.7604319 -0.13568614 2.4895794 -0.66417646 -0.008714963 1.0576559 1.978966 0.91152346 1.6836615 -1.4644861 -1.2815342 1.8038983 -0.2769894 0.2710225 -0.24070631 -0.5884721 -0.43423918 -0.37052083 0.70764273 0.3887738 0.47319317 1.7738323 0.60292923 1.247113 -1.6793838 1.0776955 0.09173925 -0.8252794 -0.3484699 -2.3374293 1.280353 1.1417551 -0.8084875 0.96596014 -0.58847237 0.83337563 0.46744895 -0.56704366 0.93186605 -0.9375465 2.0451221 -0.060424566 -0.8341522 -1.86989 0.96554965 0.7251257 -0.31283522 0.11507499 0.6865734 0.5638854 -1.8178904 0.766471 0.6308167 1.5853595 3.1177764 2.423715 -0.9653375 -0.44205666 -1.1093916 0.37716547 1.2208345 1.5341982 1.6874118 -1.1081961 -1.2588449 0.16807537 0.7209676 1.030046 0.36201194 -0.6963635 0.397778 -0.031772487 0.5292166 0.47977862 -0.7479221 0.618818 0.39736283 -1.1849284 2.273139 0.063393824 -1.7601175 -0.060990334 1.6179183 1.6270425 0.7044592 -0.18291014 -0.5195396 0.5821507 -2.7417097 -0.030302357 -0.29659957 -0.32157552 -1.557771 1.1094149 -0.042121798 1.3202465 -0.810696 -0.30530488 1.3132975 0.60959893 1.6089638 0.025278233 -1.160208 -0.16530737 1.6143273 -0.7407794 -0.23399201 -0.5691874 -0.11579943 -1.1950971 0.7854154 0.30318114 -1.7397587 -0.34196803 1.4692419 0.19611683 0.54834515 1.0530318 0.58454025 -0.029414952 1.4302192 -1.3491462 -0.26443583 -1.5789614 1.0587764 -0.2539208 -0.035755668 -1.7132943 0.45892966 -0.34260923 0.5032115 -0.49537393 1.6918838 -1.2913663 -1.485011 0.19168453 1.7853281 3.2917497 2.1411967 0.04996883 0.589769 1.3581725 -0.9837858 -1.2915738 -1.1540092 -1.4892086 -1.4230243 -0.87522787 1.5160315 0.53389 -0.42556188 -0.5506039 0.5188126 0.36595976 3.3798742 1.5378143 2.2054083 -0.92890644 0.67225695 -1.4286485 -0.23633632 0.58075327 2.1899054 0.909145	3-butynoate is a monocarboxylic acid anion that is the conjugate base of 3-butynoic acid; major species at pH 7.3. It is a conjugate base of a 3-butynoic acid.
70697865	2.4923527 21.604973 3.9456677 -6.840797 -8.505222 -47.79872 -9.611072 -3.2667308 25.94086 17.859875 12.765336 -20.736244 -18.324919 34.96015 16.206656 -1.6780553 24.106508 -17.551968 -62.824688 32.566673 -18.37163 -39.257103 -28.953852 -13.692369 -32.31172 3.936981 1.7994815 38.027462 1.0266855 -17.568111 10.289645 -4.407933 5.308762 26.944527 46.680668 0.9232602 -11.56277 26.82288 -5.2239103 -1.33676 -29.037292 14.960209 7.184785 -5.376513 -3.4269993 -11.283103 6.633493 5.0006332 -3.379675 48.420067 25.35089 -17.338326 26.060566 3.1911564 32.111393 10.385131 -8.970627 22.109436 -13.4842 -4.7952256 11.012861 -25.815409 -6.389117 33.1841 -15.169962 -8.828776 13.598812 11.453848 4.6471047 -16.320805 -5.0070844 13.936635 -25.291878 11.126161 5.2045493 -18.432907 -42.769 40.249687 7.6755366 18.400248 -23.001558 -17.699114 -9.278736 15.075611 12.678569 -15.806386 16.471655 -2.5456474 38.419445 -15.482498 -1.5298151 -5.9330945 -2.9687808 7.4983263 -5.7801795 -0.5948771 16.4964 5.4752517 -4.078056 -11.0619 18.053524 -17.540205 -36.183475 -4.5835752 24.677858 15.726844 -10.234941 -17.675058 -2.5555875 20.37126 -22.966791 9.443487 7.271644 -3.2629893 40.9676 -22.60445 -7.8162293 11.3541355 26.6619 22.612993 23.880596 9.988794 -25.824495 -9.938063 23.351881 -58.777695 45.228764 24.439878 -31.962729 24.154469 6.887065 7.1114793 -39.33095 33.36526 53.08779 16.079012 15.140035 -1.5556936 37.913616 37.697628 -24.771048 -0.09909521 1.4748479 11.545762 45.14551 -28.78744 -21.666424 34.446007 -30.59777 7.326601 15.924472 4.593197 -30.663357 10.404274 3.5401032 14.757701 43.166664 24.70721 45.77278 -16.964188 -47.845524 3.3131807 -22.150892 -8.339631 2.8053837 -9.264419 67.21641 23.432161 -31.261688 -5.2387066 18.915672 29.69588 16.18618 -2.0770974 -7.103512 -3.4070601 25.915606 35.68093 -14.846742 -4.151161 -19.25575 10.556092 -32.687595 -1.6745598 12.363983 -7.6095295 -0.45684242 -11.513758 8.446332 3.9592364 19.582024 18.04613 11.666243 4.8355474 4.408934 13.507718 14.168683 1.1204845 6.9214506 8.323432 5.255139 -2.314054 19.863316 37.218613 17.319048 4.4880576 -0.69542843 2.3413496 3.8371673 25.669685 3.1281724 -8.94329 -23.353233 -18.116394 -6.016872 20.77941 -1.3855536 -0.9949987 9.561067 -10.203794 4.324318 -12.511832 -10.010937 18.591877 -13.073169 -26.139318 -17.710234 8.72871 9.504142 11.772888 6.8039384 11.665715 8.531824 -2.2782578 -0.35492447 8.757727 24.99412 0.39664027 -27.327433 -20.688059 -13.326647 -3.6276019 -4.684163 0.0046158135 12.791822 1.3512654 3.221916 -7.30791 -8.820611 -11.300801 7.798071 9.271436 -11.337441 11.590121 9.240536 22.233734 4.611344 -34.58645 -7.8872967 9.574589 -21.875961 -12.391196 -2.4691677 -0.6609837 -3.5182414 -12.573136 10.417415 5.9460306 21.700712 -3.456715 2.2305057 -5.8637447 -2.1787279 14.660948 44.464836 20.301113 -0.12512763 -12.332801 11.269562 4.0227337 -15.866504 -14.632886 -4.25246 9.188774 23.273611 -27.365162 -19.536047 -11.944998 33.870506 9.368545 13.172358 -10.424785 53.466988 -6.9040337 4.470245 -43.128414 -4.5969467 -13.663432 17.802402 18.045574	3beta-[(O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.
25202957	2.0950031 4.768377 -0.7349311 -2.0590096 3.047548 -5.384729 -2.9465585 2.0047693 -1.3071973 3.821664 5.079433 -5.450091 0.11943896 0.085679114 0.47783458 -4.25648 -0.32198322 -1.1876239 -7.03502 2.5930414 -2.7644434 -2.3129113 -3.5632868 -1.5777674 -3.3090653 1.559072 -1.2364995 3.4018266 -2.4150789 -3.7006493 -0.37084582 -0.39048237 -1.0092213 3.5994704 4.7554092 -0.50622344 -2.6100876 3.6128352 0.91254544 0.4332663 -3.6157682 0.1826093 -2.4054236 -2.1628196 -4.318567 -0.4988518 0.65501255 -1.2597425 -2.3538077 0.94078326 4.492266 -1.9412354 2.1378946 1.1825752 3.4740179 -1.1268871 -0.41756302 -1.5746018 -4.8533115 -3.2251444 2.1313362 -2.2218623 2.359738 2.6159644 -0.7678044 2.0081635 2.2211978 0.47434625 0.3515896 0.9694704 1.2650877 2.172128 -5.9660983 0.77614754 -1.7329646 0.44459334 -3.0926585 0.58472323 0.17722544 4.205218 -2.6443195 -2.6205828 -4.2736907 2.0251381 -0.17447563 -1.2137958 2.3299277 2.0139647 3.989181 0.76973516 -1.8791046 1.4233278 0.039871886 0.16855827 -2.967724 0.053086817 2.8062553 -1.994231 2.2395 0.9829762 4.270305 1.9913808 -2.9589 -0.5915864 -1.0280712 -1.439904 2.9304082 -3.1142497 0.7955547 4.2811937 -3.924116 -0.47867137 -2.7098937 1.844648 5.159935 0.40209115 1.9853565 -1.2694262 1.686943 1.8601162 4.591104 -1.2676101 -4.3619375 1.3182302 0.1645619 -5.9436865 6.1846676 3.714688 0.9760772 3.2212532 4.7735105 -0.9119244 -1.4982258 4.5567465 2.6657166 -0.65934366 2.2498715 1.5170064 6.082709 1.3886777 0.10045299 -1.5841494 -0.17105353 0.72765523 4.7129316 -3.952145 0.12769507 6.4287076 -5.02813 0.6955129 2.5722153 2.3581426 -2.7207928 -1.3613188 -0.18550488 2.1549058 4.141264 4.561443 4.3872285 -1.5004904 -4.0262437 -0.21482863 -2.616399 -2.050073 4.1561933 -3.0971398 5.503 2.924134 -4.5536256 -0.059934165 1.4152782 4.047315 1.4461617 -0.3219125 0.0051264316 -3.0970123 5.2274346 2.7321956 -0.2353309 -5.5575075 -0.249763 0.8320197 -1.5928844 -2.735915 1.8260162 0.063518494 -0.5230419 -0.8990941 3.3124125 1.6950117 4.018326 5.419083 -0.14740276 0.08654827 -3.7335837 0.8930413 1.8920715 -0.1736528 0.38391203 -0.053977802 -4.473793 -2.4955711 2.062331 4.467807 0.83708966 -0.36131445 0.6256585 3.4176047 2.795728 4.769276 -1.9098394 0.0245106 -0.833386 -1.72135 -0.97690165 1.4931136 -0.9398256 2.3658886 4.319637 0.8802514 -0.535058 -2.562434 -1.620812 1.9312768 -3.7243934 -1.3066391 -1.8041327 -3.2469015 -2.2377677 1.3787305 -1.5617471 2.3475168 -3.352733 -1.0005871 1.6782124 2.2583976 4.632749 -2.124297 0.77065307 -0.41594994 2.5968552 2.7191923 0.4563464 -1.710745 0.8672137 -1.6544323 0.4760244 -0.13216616 1.3411375 1.0022721 1.3844671 -1.0967171 0.8137343 2.637097 1.4393724 4.213212 -0.0016164258 -4.857755 0.061402656 -0.8812476 1.4213899 -1.8393292 0.02744538 -1.8848605 5.62743 -0.3498143 -0.2586912 3.1707656 1.6605926 -0.7211461 -2.7721307 1.3317323 4.168081 -2.4161181 2.7254393 1.3284883 1.5934623 -2.9159787 1.3474622 1.3528037 2.6762753 -4.3864017 -3.6077368 -1.3377427 4.057308 -2.1234052 1.9188024 -1.7147417 -0.30955034 -2.6273575 3.8915284 -0.61043924 1.0069482 -2.1891754 1.655157 -2.997677 -2.2001717 2.7252815 1.9566694 3.577552	Guanidinoethyl methyl phosphate zwitterion is zwitterionic form of guanidinoethyl methyl phosphate arising from transfer of a proton from the phospho to the guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoethyl methyl phosphate.
102571794	4.6753416 10.629521 1.1842633 -7.507025 -2.4862142 -7.776135 -5.9874287 4.420778 -8.701485 6.890706 9.139479 -7.8560176 3.225092 3.644197 2.2793615 -5.0978403 5.163604 4.454475 -14.790789 5.125274 -4.3263383 -6.1003323 -2.3860457 -10.74337 -6.971235 5.731691 6.5058346 12.088589 -6.394161 -7.198451 -0.64129555 -3.7926648 -3.3911362 6.0151844 13.680892 8.175334 -0.62821317 7.172166 -1.5311668 4.737631 0.5884199 -5.874254 -0.18627523 0.6533422 -8.796502 4.2845063 -1.2182193 2.4525955 -2.8338392 3.3759184 6.7462792 5.768981 4.958572 5.1541586 0.8862102 -4.5311747 -2.050296 2.0361958 2.5557714 -5.8668375 0.48634356 -8.755228 0.50701475 9.364489 2.054662 0.31904352 3.2090414 -0.33643538 3.9433103 -8.012364 6.4319916 0.40664545 -6.2874193 1.9741331 -2.6824353 1.9176314 -5.767034 8.056514 3.2312896 4.11919 -5.434667 -0.07878472 2.0976946 9.143948 1.7717702 -2.8521454 -2.3102012 -0.28875133 11.194602 -5.03914 3.099497 2.1471238 7.1028285 -1.7099445 -0.7682541 2.0200663 -1.7915 -0.085786566 -1.5677845 3.5216484 5.391593 0.89340734 -7.19182 -3.879634 -4.528925 5.6679506 -3.7681031 4.2948675 4.065279 5.597317 -6.037844 -0.31656373 -10.719782 -5.2581334 -0.3235463 -1.236593 -7.3440714 7.5474157 4.920935 11.301881 11.522666 1.3687848 0.48858505 2.5293012 6.6576824 -15.251836 9.147235 11.645754 -5.8879967 6.2309933 9.737393 -4.2240877 -4.4592924 2.0209463 8.457063 -6.6708703 1.6549977 0.35321486 14.128691 2.1266317 -3.308388 1.4291005 3.769655 6.6734686 9.558361 -15.183243 -5.0131316 8.08068 -7.1711254 -0.9555212 -0.46568257 -3.2030733 -9.931922 4.4614086 0.01999107 -0.44127852 1.0365674 10.043173 13.897642 -1.4635776 -10.7154455 7.1399794 0.19841766 -5.6876903 8.175328 0.66722286 5.7565694 8.934593 -2.3541884 5.193596 -1.2216345 10.4495325 -0.8766625 1.5914775 -3.9288507 2.9204383 13.350096 4.9744105 -7.0281615 -7.613816 2.3733766 0.5229637 -9.941264 -0.38712728 6.187881 4.5191317 -4.644852 -2.321892 4.126132 6.8832674 4.59223 11.9332695 0.995079 -3.6707065 4.042865 6.817428 6.9724646 3.060512 6.3748045 1.4872979 0.80356 2.0505068 1.7783409 0.3873203 3.3366942 -5.0608115 1.1126875 -5.6886454 5.4268365 -2.2080922 0.32236493 3.3079755 6.236627 -8.000209 3.780557 -3.7172425 -1.1827297 -5.286703 7.1932497 -4.3988104 -2.5451393 7.8341365 -4.1762447 5.134652 -14.462116 3.1925654 -8.005045 2.1423726 -3.3518877 7.112119 3.0577872 2.2610765 0.27105743 -3.3946111 3.2757347 -4.102392 5.9519854 -3.5307446 -7.0894675 -8.39703 -4.261935 -2.8603733 1.4689741 -5.6305666 3.1974843 5.965496 -4.2442064 -1.4011024 -5.099086 8.34902 8.408666 2.0461967 0.44638652 3.7693398 2.1805255 -6.634774 9.907801 -2.6185699 -8.8178215 -4.3078785 4.383682 -6.8909245 -3.1712527 -3.775079 2.4687285 4.1761427 10.325736 -2.8321733 7.874868 -3.1800306 -3.9869277 -1.8664254 -0.32291132 1.4539062 2.3209124 12.388666 -1.124035 1.3594785 5.7458467 -4.510528 -8.352292 5.7786055 -3.132019 2.1843274 8.583815 3.8953588 -0.5570437 -0.69084376 8.88727 7.3734856 5.9087276 1.6603389 4.983504 -2.0864193 0.75700516 -2.939466 1.2790678 2.220611 4.8273973 2.699507	20-hydroxy-6-trans-leukotriene B4 is a member of the class of leukotrienes that is 6-trans-leukotriene B4 bearing an additional hydroxy substituent at position 20. It is a leukotriene, a long-chain fatty acid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a 6-trans-leukotriene B4. It is a conjugate acid of a 20-hydroxy-6-trans-leukotriene B4(1-).
71815	1.2088007 5.8036976 -0.50431454 -3.2311168 -0.6888105 -2.9578109 -5.795213 3.0212612 -0.43559492 1.621588 5.9663873 -5.930894 -0.005824834 5.7449064 0.7378484 -1.3155696 -0.7619412 -0.06900644 -6.72724 2.4252353 -4.511625 -2.6775923 -2.4143233 -3.1148665 -3.8774633 -0.54717755 -0.53584015 3.9461813 -2.403536 -3.7636669 0.16387118 -1.3198994 0.026023522 2.2183232 1.9445674 4.0414906 0.8263995 2.5629992 -0.9406745 1.1997153 -2.15772 -1.7927048 -0.24386325 -0.9025209 -2.0376477 1.7827604 4.457304 -1.720345 -0.19968383 0.46756184 4.8312902 -1.0913318 1.7957777 2.8599412 0.6064784 -1.652618 2.4449859 -1.648907 -3.0531442 -1.5366111 0.009385437 -2.9934523 1.3887881 1.8183059 0.024495482 0.50976574 2.03682 1.4975712 -0.69061494 0.46370748 1.0086976 -0.66110206 -1.2693969 -0.41602218 -2.5108593 -1.1870732 -1.2142339 2.9392023 5.559554 2.3711996 -1.122792 -2.6660483 0.66940206 2.4021034 0.3920179 -2.159004 1.7243243 1.5087168 5.049965 -1.3371052 -2.5921535 -1.3431485 0.75366443 -0.48061994 -1.342396 3.451957 1.5031778 -0.18883932 -1.4250975 1.6722226 -0.24402279 -0.9153758 -2.4241247 -1.1412728 -0.80625373 -1.120509 0.24237971 -0.20249154 0.8330122 1.3121327 -3.4715517 -2.1162403 -2.0909917 -1.109952 2.2782702 -1.2548509 -2.6871276 1.1461823 2.005861 3.388559 3.0106306 -0.09940474 -4.8409457 -1.9769434 2.5769634 -2.965946 5.2111573 3.6656978 -0.078630686 0.8940837 1.5922027 -2.0957975 -4.9402637 1.6341653 2.9184191 1.2783897 1.3839675 -2.491053 5.718956 2.740369 0.5072306 -0.8451323 -1.5538678 2.8348114 5.3964725 -4.447282 -1.0652896 5.6908875 -2.3961134 -0.3694255 2.5271769 -1.5043488 -5.5279818 -0.471551 0.74879915 -0.53294516 2.3945386 2.999394 1.0376024 -1.1947371 -1.92068 0.746845 -4.8450003 -2.0717666 1.4019324 -3.5330565 5.229041 2.6298351 -1.5430818 -1.1411493 0.9137685 0.85510176 3.4870484 -2.9192915 1.6486986 -1.0438805 5.0010347 2.7574914 -1.6658447 -0.4475652 1.0842843 -0.2836095 -2.248521 -1.0187658 1.651095 0.44945198 -2.902216 3.7609372 0.014136139 0.8091507 4.6332784 3.2173302 -1.2743486 -2.526625 -3.181695 -1.0272123 -1.2702448 -1.6633947 -0.124507025 -0.47997737 -0.11877327 -1.8468846 0.97811955 2.229213 -0.35403684 1.0957917 1.3735098 -2.30427 3.6129355 2.868171 0.58795124 2.50371 0.523341 4.439456 0.48001873 -0.25775176 0.3820274 2.27794 -1.0147718 -0.7053721 0.32105955 -4.4753246 -2.8280213 -1.4984697 -3.8096478 -1.1818091 5.47211 -4.053853 0.2844921 -2.9801702 -0.60032207 4.7283273 0.9437641 -0.9614004 2.6033654 -0.25796017 -0.88995373 1.9351493 1.7775846 0.17844269 1.2583873 -3.1696975 -2.5082881 -0.04530347 3.1749089 -0.09848879 3.4840543 1.2972028 -3.0281873 1.2578937 1.8922247 3.3723793 4.8750052 -1.167417 -3.7163858 -1.9420297 2.3291852 -2.9475777 -0.3379319 -3.6529481 2.372468 -1.4461395 -1.255631 2.0325432 -1.7708439 0.61300504 0.10765262 0.42799944 1.6385342 1.8925804 1.6011412 -0.06150212 1.4984281 3.4097016 7.489504 -1.8415549 3.7605236 -0.09518418 0.21277156 -0.8915915 -3.1113482 -1.3587606 -2.0468168 2.2158961 4.533615 -1.2528434 -0.81532705 -0.24112934 0.93089616 0.0025364608 4.1471934 2.5188215 3.6903837 -5.1993546 2.4331956 -2.5882049 -1.1535296 1.4895573 0.5603751 0.57834005	Secnidazole is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 2-hydroxypropyl and methyl groups, respectively. It has a role as an epitope. It is a C-nitro compound, a member of imidazoles and a secondary alcohol.
11158025	8.473847 8.073486 -0.87131906 -4.6574597 -11.586042 -10.250865 -5.69902 -1.453675 4.822817 13.851767 12.717034 -9.06979 -2.4262774 17.836306 5.5935593 -0.109312 20.68737 -4.187838 -19.64351 8.230547 -7.4064574 -17.366373 -10.304891 -4.171037 -16.431376 1.3797481 2.2592616 26.485607 -1.2172226 -8.734044 3.6494696 1.3461729 -1.4287021 12.01478 20.894203 1.0646759 -0.5540037 7.9899735 -5.3199587 1.3966537 -9.5139 5.7066555 15.284391 -6.3764277 -5.289792 -4.3115296 4.423487 -0.02443999 -3.550413 12.65435 11.000777 -6.67991 8.730759 1.2341284 7.5311427 12.255287 -1.4688404 11.152554 -1.88311 -2.3914442 9.052642 -13.958091 -2.8334997 18.740744 -6.5608587 -2.7397692 7.883585 4.5286775 5.620613 -8.117028 -6.114898 4.788213 -13.538895 0.9279631 6.6925297 -5.508918 -9.253457 18.666828 6.573025 6.758877 -8.583443 -3.2319906 -1.5920172 12.7146 5.6677074 -9.637085 5.3687 -5.516158 20.469097 -7.5883813 4.5359797 -4.9495234 -3.2825074 3.6086817 -3.633257 7.234293 3.9990249 5.600031 -5.7032194 -4.458635 6.1190586 -13.4133415 -10.578636 -0.127485 6.9314294 7.889878 -11.397907 -9.756011 -2.6718755 14.442367 -13.351204 4.4696536 0.165741 -4.861103 11.404491 -7.6181016 -4.2447696 1.9333029 11.01542 13.868773 6.21523 5.000859 -4.24174 -5.373107 11.2025585 -22.694008 18.210257 10.454775 -9.131898 15.905257 4.097026 0.73596716 -18.094845 6.7180743 17.327568 5.8238716 5.809319 4.5928216 18.598413 13.567934 -11.960636 -0.23672585 1.9351847 8.665435 9.574338 -16.896223 -11.637388 11.948913 -9.895983 -0.7654033 -5.5362253 -4.5388436 -14.409369 7.3408685 6.227862 -0.16772626 8.300476 11.03082 17.693142 -7.679073 -12.287334 5.654991 -8.387863 -8.441203 -14.35655 -0.07865015 20.010168 9.347971 -11.104073 -3.784257 5.260032 15.153839 1.1099944 3.9730337 -4.745866 -5.0583515 5.0357637 15.270958 -6.2098627 1.3136406 -3.590304 4.1997085 -14.570418 0.13097903 7.0779133 -0.33270013 -6.287632 0.5063859 3.2286959 3.3788917 11.764208 10.633061 9.306331 -7.911681 8.535728 5.194195 12.39256 -2.1667085 3.544814 5.5490274 2.6628935 2.69317 9.706097 13.689448 4.408597 5.719232 7.0219064 -2.2727346 5.4436827 8.517583 3.1593714 -2.2017617 -9.029007 -9.289381 2.8963175 6.0064907 1.312605 -4.092259 5.1805353 4.072707 6.971179 -4.6063123 -8.623099 3.9804432 -4.4998417 -11.054427 -6.6028876 5.360699 2.4955058 8.648477 3.3262103 3.3753147 5.370463 -4.2300315 3.3359065 4.6049557 8.954854 -0.6319028 -7.842009 -15.857198 -7.9581995 1.2814888 -5.843319 1.1687181 -4.201039 0.9369881 -1.5409979 4.884705 -7.188228 -5.7571707 3.6950586 6.364831 -3.8256621 3.844074 -0.34704176 10.989122 5.8869953 -8.242704 0.8916293 3.063759 -10.627143 1.5558052 -5.7099853 -1.5714383 -5.4504128 -5.6146436 5.5468454 0.1479657 10.089146 -3.3501227 -0.29797435 -3.7745564 -3.4520268 13.863974 13.062997 1.7450151 -4.8632627 0.053595677 -1.0405368 -6.7034883 -17.187382 -2.6141324 -3.4210067 2.7115002 3.2688866 -9.023909 -14.909546 -4.935862 15.983139 8.234215 9.883834 -3.0338438 22.963564 0.61491305 -5.203228 -22.231487 0.6587991 -2.0652354 4.3093343 7.847142	Fomitoside E is a triterpene glycoside that consists of lanost-8,23-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3, a hydroxy group at position 25 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a fungal metabolite. It is a tetracyclic triterpenoid, an acetate ester, a triterpenoid saponin, a beta-D-xyloside and a secondary alcohol. It derives from a hydride of a lanostane.
6948	-1.47489 0.28426424 -0.28936774 -6.302969 -1.4904679 -4.5588255 -0.33725572 3.943931 -1.0014129 -0.37554115 1.6966778 -3.8343318 -1.0099925 4.04244 3.0581024 -2.68638 1.8872749 -0.2356857 -6.343885 5.750983 -3.7627134 -6.147164 -3.430212 -4.191164 2.330748 0.57718736 0.4245686 1.4540313 0.18721981 -1.6819031 1.7182629 -1.5140046 1.9344128 1.1346741 -0.006161019 3.5586007 1.4139838 1.8609376 0.6001842 1.467574 -3.2873478 -1.3545244 -1.8002331 -2.922366 3.4355626 2.5410826 4.5787706 -2.392887 -2.75275 4.087802 5.5812254 1.4364889 1.1606557 5.5434055 -0.28711462 1.6686954 0.2722509 -0.4273274 -1.6770656 -0.72000384 0.9535444 -2.1097312 -0.49443042 -0.37789237 -2.514495 3.9010475 1.9864836 0.044898003 -2.4402137 3.8663414 3.0337205 -1.4639367 -4.519566 -2.7061677 -4.8076377 -2.6844435 -1.4814917 1.040787 6.2108417 3.709169 -2.7740784 -0.74111485 -1.011424 -0.8753622 3.5922022 -1.5150816 0.5325241 1.3367742 3.6822698 1.5602776 -1.9172988 -1.1429869 -1.688969 1.8179204 0.0759753 2.6355777 2.4374723 0.6219434 -3.7450306 2.3489556 3.5088184 -3.241912 -4.4193954 -2.2389753 -0.23936692 -1.5937192 -0.7269712 0.7365018 0.49067637 -0.27375638 -0.6889746 -0.42938712 -1.916991 1.5004512 2.0169322 -1.8149948 2.37049 2.3795838 1.2325033 4.191833 2.4887958 -2.2270682 -2.8920083 -0.11353636 2.4669633 -1.6266216 2.50004 1.9190496 -2.4898098 -0.9449037 4.7750015 1.2227098 -7.8036146 3.6664789 6.7418666 4.0198584 -0.9543057 -4.4077334 5.6089025 3.4747367 -2.3423948 -1.1741016 -2.8497992 0.9207296 6.186808 -8.072745 -0.42569655 2.2813022 -2.2997756 0.73988986 2.1048303 -2.266027 -6.608697 1.4742132 -0.712959 -0.5871145 6.684466 -0.2028401 -3.0108654 -2.1051228 -0.67378247 -0.35802466 -2.6212895 -1.121407 4.541914 -4.8663893 6.2641187 2.1923945 -0.9649067 -1.0524839 0.7376237 0.18388322 5.7051535 -3.2702825 0.78896075 -0.3201594 4.898108 1.0289166 -3.9212308 0.59608203 3.755554 -1.1712888 -2.7284522 0.27335662 1.1921506 -1.3982097 -3.1904852 5.5745497 -0.1038481 0.011778943 2.3469648 -0.70503044 0.049716637 0.24551982 -4.8926225 -3.3141398 0.24864018 -1.1013278 -0.15829018 -0.9284651 -1.3409429 -6.785495 1.1201446 1.9372845 -3.4407694 -1.531984 0.20037657 0.012854308 1.387819 2.2376156 -0.6228692 5.2571874 1.7601149 5.11205 4.6445746 -1.4648948 -4.02734 2.4583948 0.34473157 0.07569212 2.071971 0.70311964 -5.594554 2.3629367 -4.211037 -1.0458386 4.414074 -0.11697212 2.3234982 -2.4369226 1.0504189 5.8617415 -0.57744473 -2.1908078 0.7092889 -0.47267103 -1.8927422 0.5647482 -1.0029311 0.81296945 1.001358 -2.3008945 -3.522331 -0.81329525 3.775111 -1.2375944 3.1192148 0.5788037 -4.230053 0.84966433 0.9430015 4.772973 4.1151433 0.84959555 -5.4049273 -1.886229 2.9310472 -4.8106513 6.5834217 -2.6952243 -2.4774408 -3.529377 2.3525877 -0.06778354 -2.3687477 0.45973426 3.4148736 1.8121349 2.7323623 0.6268842 4.165689 0.06262244 1.2687109 5.5816207 5.6810293 -2.9276354 0.19826683 1.4073299 -0.4969743 0.33442488 -4.368711 -1.3318837 -4.2538 2.0323324 4.2238197 -2.1239514 2.5882423 1.6858145 2.1600695 -0.061685182 3.6885555 -2.5565298 3.0968695 -3.213914 0.54205054 -3.8432972 1.2631094 0.98351395 4.6607914 3.3043165	2,3,5-triiodobenzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 2, 3 and 5 are replaced by iodine atoms. It is an auxin polar transport inhibitor. It has a role as a member of antiauxins. It is an organoiodine compound and a member of benzoic acids.
5471966	3.7365584 4.961375 -3.2926502 -6.9585023 -8.4043865 -4.5142436 -2.3601184 2.5076163 0.28460246 10.240439 6.912642 -9.385919 -0.1847995 9.88502 2.6893816 -2.4365222 11.828928 -3.9047217 -11.745781 2.7833462 -4.473419 -13.30002 -9.4263735 -5.4651103 -7.776977 1.8806825 2.3277576 17.554228 -1.931304 -7.9746733 -0.31982225 -0.2383798 -0.7832048 7.129388 11.568143 3.3425326 -2.3324142 8.357465 -2.903795 2.7318912 -4.226663 2.623166 9.99232 -6.0067863 -6.161109 -0.9176604 0.8874381 -0.5998166 -3.6032193 7.7577415 7.841976 -5.354458 5.7231817 5.8486233 5.388462 7.2606206 0.35071978 6.5214953 -0.39197257 -3.0476298 7.1654725 -8.849709 -1.1386204 14.514231 -5.83063 0.3973919 5.570225 2.1461508 4.4366536 -2.2874258 0.046336457 4.4250054 -11.344603 -0.69941777 3.2129056 -4.3253193 -4.5651884 8.960303 5.931619 3.6722941 -7.50652 -3.8522892 -3.0970612 9.610834 5.6338434 -5.956651 2.4975963 -2.481648 12.767799 -3.1032257 2.011138 0.068109654 0.44276556 3.5869944 -1.4144185 5.099883 2.7473383 0.007382266 -4.474792 -3.5225215 4.9776917 -9.643562 -9.957071 -3.064248 0.89000237 5.221436 -8.572398 -6.216202 -1.3101645 9.663182 -7.9994473 2.930699 -3.6494539 -1.6821152 3.8893788 -6.484168 -0.61652356 0.99107134 6.5297594 12.962611 3.9916651 3.9669492 -0.5415796 -2.3325038 6.2971444 -13.619433 10.596903 7.7794147 -5.6565137 9.332332 5.604856 0.4369617 -14.607771 5.003312 12.918126 2.5701056 1.69642 5.6613684 20.73215 8.846756 -9.883209 -0.9717953 -0.7988216 9.018253 5.493696 -17.882751 -7.8729143 5.7159 -9.219563 1.8027016 -6.831886 -3.035614 -13.603896 5.4734964 6.93435 -2.0824685 8.440691 10.713299 13.006554 -5.83397 -10.716104 3.9541934 -5.4194427 -8.594967 -9.86423 -2.2446992 9.541819 6.5227585 -8.5486145 -0.13763413 1.641377 8.586544 1.1017826 2.9051394 -4.5212975 -4.871235 8.187827 12.521666 -5.4334116 -2.5244396 1.1635625 2.048436 -10.649406 0.44855112 9.868087 2.6335802 -10.308926 3.1086192 2.6099846 3.8458068 10.362402 11.237785 6.421921 -7.8130503 2.8164873 1.7715478 11.347395 1.8222805 4.032003 2.5875323 -1.2967513 1.5368991 6.792729 10.002931 -0.0044246055 0.4227516 7.113574 -2.716948 3.9523275 6.686258 -0.46881843 3.0152209 -4.8208547 -9.014811 7.0964203 0.43001372 -1.8589677 -4.755958 6.4364867 2.5867136 3.254012 2.7863846 -7.967534 5.722517 -9.010633 -2.3892334 -2.6807756 5.5938487 -2.216789 5.767086 0.80407804 2.007348 0.37019655 -8.602258 4.430936 3.833145 6.066371 -2.05283 -4.5606728 -11.822009 -3.2640738 3.8107674 -4.2716875 1.2098582 -5.1799364 -2.8695962 -0.14090295 3.8639748 -4.9554353 -2.3772974 4.8091197 2.8815877 -3.985277 2.6075175 0.28211528 4.8473034 8.167573 -4.5900965 1.254669 -0.9635534 -6.9868293 -4.9647665 -5.098306 0.10812712 -5.202702 0.14954399 4.541667 -0.347455 5.9734287 -5.117855 -3.8476229 0.023081057 -0.35415554 11.713105 6.7374406 -0.36669904 -3.8817031 2.0271347 -2.0946093 -6.3552275 -15.721928 1.4568272 -1.3886856 -0.56427944 3.0117247 -7.3339067 -9.1179085 -0.55249584 12.792159 4.8082447 10.317445 -2.840251 14.253117 2.1936624 -5.9922714 -16.056128 3.2489066 -1.2966099 4.631395 8.049356	Poricoic acid G is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid, a secondary alcohol and a tricyclic triterpenoid.
70680316	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.65539527 15.08327 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.2101192 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963476 -8.537881 3.5201423 -3.166449 4.099534 11.65404 20.687265 1.236709 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.0249066 -2.0362947 1.4981014 -4.4986415 -0.0047173053 -1.0769062 9.9746685 -1.8856937 27.35718 9.783368 -4.093353 13.600583 3.2138393 20.03891 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.181104 -14.957153 4.747697 -0.7903867 -8.881934 -22.732826 13.487685 -0.31028917 2.82367 -13.293353 -9.887863 -8.037347 4.2487574 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.3122954 6.442786 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.9578761 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370844 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028864 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257681 0.5457123 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.936076 28.84797 -11.631448 -9.880374 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.094295 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.52517 -1.4818712 7.862955 -3.9436045 35.488472 10.67499 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192573 2.7359285 -12.779518 1.0429624 1.383408 -4.3403482 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.772223 3.7284 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477755 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065607 0.8984368 -0.24386132 10.032387 2.6191208 -3.2796795 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291817 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734056 13.039025 -5.89617 -11.714987 -12.208285 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785031 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078284 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734006 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329235 1.5175903 0.6351231 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350576 -2.4357896 3.9907255 0.6903733 13.142958 -12.096896 -7.104081 -4.1059227 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556311 5.516659	Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
16736470	5.046954 9.246395 -2.497447 -2.3314884 -7.1930423 -12.349129 -9.861029 -1.8017595 9.104389 11.560763 9.127498 -5.286469 -4.6421556 18.732788 5.92337 0.59635514 16.399803 -3.4891186 -19.961004 11.337791 -5.514709 -20.163992 -17.766611 2.0500665 -13.689534 0.28302485 -2.1116564 18.88584 1.5717577 -9.353839 4.7475176 -2.0024211 -0.89235675 8.895315 17.165485 -0.0004934445 -2.0793598 11.528813 -6.5848093 -2.998796 -10.379288 10.294684 15.615916 -3.8841805 1.6855234 -8.190271 2.6406364 -4.126365 -3.4384265 9.79893 10.590028 -10.899981 9.85993 -1.6528597 7.1022487 10.402665 -5.5073442 8.918965 -5.6702914 -0.10969098 10.696434 -9.56499 -6.62764 19.621925 -5.9547634 -3.3843052 6.749758 7.0311475 3.3467054 -5.2529354 -6.9833074 0.74337184 -9.717519 2.5094147 7.763608 -5.2060714 -8.360591 17.940037 6.1397862 10.299145 -8.786593 -3.074708 2.47487 11.565015 2.874668 -11.758578 8.265864 -7.063606 19.539953 -7.626342 2.5494285 0.825036 -4.1207466 1.9518063 -8.014621 6.3771105 2.3841662 2.3997874 -3.797165 -6.49579 3.8052404 -14.095403 -14.713699 -0.7489883 12.344668 8.152672 -4.977215 -14.990565 -7.368222 10.557176 -11.030609 4.68795 6.083294 -1.2183037 16.735952 -7.7576056 -3.1446214 -0.4331728 10.860086 8.966414 3.4150338 5.257984 -8.3778715 -3.0983303 13.644128 -22.368843 16.59579 7.4669647 -8.603922 13.7530365 3.9066424 5.8478594 -17.28976 9.53754 20.484657 6.85821 8.518188 4.032269 13.768905 14.898764 -4.6237245 -1.1682501 -1.839449 5.1310134 5.4537153 -9.098993 -9.129739 10.125245 -9.717084 -2.377155 -1.7750922 -0.9884572 -12.645583 3.7199821 4.5634174 0.89225155 12.076 7.322526 10.16604 -6.5324836 -13.120774 2.0453885 -9.949017 -4.9465795 -9.162813 -3.157788 21.288609 6.754427 -16.128017 -5.0209093 4.88754 8.402933 4.7872176 1.2964388 -5.305077 -3.232382 3.7973979 12.854749 -1.744752 5.861893 -7.450561 6.963746 -15.948021 -2.331534 5.057628 -1.5735673 -7.868945 2.2382312 4.1923304 0.83459723 10.548676 4.9814363 4.838617 -2.8950515 6.5546346 1.6019876 11.827527 -2.2246723 3.373944 6.7492433 2.781733 -1.5280191 5.4534135 15.098281 9.303824 6.5902405 6.9355536 -1.9470863 4.495825 10.232566 2.34756 -3.754735 -7.9334006 -12.418023 0.93947935 4.7340174 2.0080738 -3.2747111 -1.7253242 1.6054136 4.853779 -9.4787445 -4.9325113 3.0440516 -1.978507 -11.6321945 -4.9349146 2.105969 4.513709 5.3740215 1.8197072 1.1102259 9.630266 -2.5469058 1.9296148 4.8785686 4.771913 1.4542725 -7.60189 -13.698181 -6.8890367 -2.7467122 -9.768319 4.3075404 -2.6851203 -5.8925133 1.3126678 3.4368198 -6.555484 -11.599517 5.826497 2.4995148 -3.2908633 4.7186503 1.2278624 9.72525 4.577547 -6.7723503 1.4380022 2.9305334 -12.080188 0.25305685 -5.3497806 0.14266959 -7.511726 -8.70232 0.97404355 -1.5096425 7.245307 -0.9700705 0.78990203 -3.4303153 -4.1311345 9.681969 14.761693 -2.0372744 -1.6575605 0.5095581 -2.6194363 -4.6078076 -15.677469 -6.4626756 -1.2090397 8.34417 2.5985672 -13.326261 -15.786607 -2.4039352 12.770867 4.849531 3.780492 -5.13819 23.0909 1.1334118 -3.4046192 -19.53471 3.2723432 -6.0541415 1.4316559 10.63088	Elaeodendroside T is a steroid lactone isolated from Elaeodendron tangenala and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.
71668261	-2.2982357 7.155147 -0.022759818 -7.6985307 3.4372036 -4.596868 -9.600457 4.103534 -5.1300564 1.7584889 9.213364 -8.699694 0.16378853 6.371666 3.4745991 -1.0580411 1.3125213 2.8250186 -15.51563 4.684586 -9.255828 -6.759034 -1.7315537 -14.357781 -2.441933 5.406893 -0.34251702 14.029673 -5.093398 -3.746214 -0.83214194 -5.550603 5.3672915 6.3545775 3.1252124 8.327699 1.3119104 9.993734 -4.2232075 0.9332222 -6.974971 -6.9227214 1.5381021 -6.6076584 -5.2911277 -3.0447094 8.386086 -4.632098 -1.5080805 9.889618 8.725302 1.2748123 8.440104 2.8560662 2.3106632 -1.0141051 -3.8526642 -2.856348 -4.8115773 -2.6266317 -3.8759515 -4.7428927 1.8560934 8.921484 3.750484 1.4693476 0.27122086 -1.1983228 -0.31494427 4.5859404 2.28317 4.7873764 -1.2967029 3.1090412 -4.256316 -0.2883204 -2.4652638 10.487197 8.535056 7.5725293 -1.7864053 -4.1797876 2.1557088 -2.4148417 -0.7604377 -3.6295807 2.986755 2.6636224 18.533741 -1.2437022 -0.7645421 -4.275942 3.3796284 0.54388463 0.6266559 2.6731036 -1.1057402 0.90135795 -4.4058924 5.152268 5.8730145 -1.21081 -10.519396 -6.2131853 0.105553076 2.8263695 1.470691 -1.0553223 3.820822 6.0863085 -6.3173313 -4.1050878 -8.64425 -2.0927088 7.7557335 -5.29891 1.912689 1.1860156 0.34204173 10.384151 8.173716 -0.89929575 -11.252996 -1.9369402 6.9223375 -14.389045 9.100794 7.969577 -0.69911766 5.2018557 11.178761 -4.8466325 -9.761228 7.7884064 10.871325 5.1554375 -1.0629195 -2.2603235 11.824966 3.3074577 -7.486509 1.7262048 0.4810464 4.26018 12.921654 -18.381872 -3.741896 9.141143 -12.8104725 3.3608842 9.603086 -2.4005713 -12.197146 1.7313615 -3.6978176 4.609268 11.57772 6.806042 5.0658097 -6.379859 -5.417554 -0.32926813 -7.312463 -8.133982 9.52876 -2.2628322 13.857155 6.990736 -5.0445714 1.7848572 1.4429635 4.180738 7.0370464 -4.957024 0.7387067 -5.538622 11.315294 0.69046754 -12.065408 -7.7905483 5.64561 -0.1479222 -8.392562 -3.5343554 7.5460005 2.7404935 -4.9349456 4.381407 1.7549939 3.6365464 7.6693144 7.4709754 -2.8349774 -0.2424254 -6.200888 -0.87950987 1.4366244 -0.21767953 0.55157655 -0.670731 -2.9875007 -10.039048 6.3601913 5.4301505 1.894285 -4.1437235 -3.4503055 -0.8453277 4.2483225 2.642321 -6.1315484 5.3091006 4.4722557 -5.292631 1.6075948 0.30009395 -7.5090947 3.66358 2.8838024 -3.2654116 4.8237453 -5.1651144 -8.112837 1.8750008 -15.225864 -0.9777347 4.595151 -4.5835166 0.2307802 -0.7874787 3.427935 9.117858 0.7789482 -3.507104 -1.2221023 -0.67849773 5.9986334 1.7275561 -2.9284887 4.000959 2.0828257 -6.3020544 -0.13154703 -0.77220166 3.999025 -0.73105323 4.8024836 -0.026665254 -6.008872 6.0622582 3.2931013 6.5112376 5.94023 -0.36584216 -6.0760813 -5.2339683 6.4538794 -10.573084 -0.67078704 -6.0723414 1.1496408 -4.464582 -3.1301806 0.30891016 -1.0141398 -1.7439251 -0.5903507 -0.55406046 3.993202 1.7953212 1.307358 -4.52097 0.86076915 7.744985 14.878578 0.9759218 0.4640256 0.3631157 1.6418316 -0.033417016 -9.950881 -9.290982 -8.92448 2.8555646 11.155672 -1.0404619 4.2893014 -0.41196424 8.636541 1.752362 2.9028459 5.127856 8.463324 -5.7173057 7.9277124 -6.0851426 3.5431228 2.6548402 2.9670916 5.0873404	Vilanterol(1+) is an organic cation that is the conjugate acid of vilanterol, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vilanterol.
6440615	6.08561 6.562033 1.1849663 -7.3789663 -3.0442688 -5.3218193 -6.5713243 2.4006574 -9.217355 6.4031463 12.939114 -5.432193 7.617254 2.827026 2.4437726 -6.000308 5.5387993 2.9543252 -12.6946745 4.0199766 -1.8157328 -4.496618 -1.9072856 -7.2781763 -6.7203145 0.14618352 7.903508 11.361975 -4.773189 -6.3178883 -0.3151012 -2.488686 -4.7383738 4.4552975 13.535647 6.718757 1.8146605 2.1222591 1.930707 2.2149744 2.989355 -3.8252168 -1.905561 -1.2184956 -3.9904516 3.8882132 -0.10129234 -0.7291093 -1.7758329 -0.33925474 6.779913 5.0036654 1.8587879 3.3466766 -2.1151822 -3.0498438 -2.8246665 1.5703193 2.5615883 -5.20461 0.7531147 -2.7101853 -1.1961057 6.8516293 1.0106739 2.083506 4.5966754 1.3313351 5.1946983 -8.235842 6.764448 0.742376 -7.5595775 -0.47623485 -2.6867137 0.3751409 -7.64137 6.8603816 4.3126516 7.3128214 -3.9364288 2.531542 -0.6646573 10.742109 2.0167024 -2.7406642 -5.961151 -3.175565 9.925137 -4.1522727 1.7113198 2.072118 5.8896856 0.40732765 -3.0347948 1.5378978 -1.5702183 0.35531956 -2.4082108 2.8663824 4.4419947 -1.7641505 -4.630466 -1.0892364 -2.3140523 5.0730357 -2.716016 -0.66619027 2.4632914 3.0473573 -3.4477124 -2.439922 -10.113092 -5.217878 -1.2811726 -0.2365452 -6.46106 7.6457253 2.4711387 8.495693 8.528667 -2.5856879 7.7966866 2.2319436 5.579224 -14.81026 8.268389 7.7457695 -3.5488195 6.3107753 7.579308 -5.1593575 -5.4942427 4.1449327 5.0152774 -6.3754277 0.059989274 -0.27821878 9.984668 5.4393167 -0.8663217 -0.1958158 2.068088 3.3579192 5.7179227 -13.920515 -4.3042035 6.2218165 -5.355518 -4.5062466 -4.3294907 -1.9769741 -6.763529 5.000741 3.4235415 -5.0495477 -3.6084828 5.823124 9.343025 -3.0138547 -8.257205 7.037079 1.6560117 -4.2302194 7.96937 -0.17552617 2.1548367 10.677723 -2.473993 1.0097518 -3.104576 9.501469 -1.2052541 4.228628 -3.41998 2.4246433 8.22658 2.628821 -4.69361 -3.534766 4.355986 0.9894973 -6.4583354 -1.5689707 3.2137735 2.6120236 -6.024231 -0.35167244 -0.9388177 4.344812 2.4527204 9.54961 3.1161914 -4.4790525 5.4384604 5.173066 8.7360325 0.3783704 6.422838 3.6533237 3.664793 2.549613 0.24443048 -0.16195129 -0.7950388 -3.963313 2.3198354 -5.5688734 4.697018 -3.0425086 -1.0310559 2.9142203 5.523524 -5.0894833 4.5206313 -3.7985485 2.397748 -5.19473 3.0157962 -0.8420437 -0.87051135 8.771932 -4.7248073 1.8633076 -8.978754 5.2946467 -4.382883 -0.5821545 -2.0640926 4.734546 2.7924936 3.843142 1.1938665 -3.420896 2.949771 -3.3908582 0.52363557 -5.7305083 -3.8553953 -9.182433 -5.1516566 0.7374024 1.4902014 -4.54143 -1.0797478 6.721288 -4.09489 0.9658838 -3.4511547 7.4882812 5.0946393 2.5731828 1.2917964 0.8975411 0.069546156 -5.0569034 7.267113 0.24090812 -5.1695685 -3.8487191 3.7259443 -5.3913646 -4.416921 -2.549999 -0.64193183 4.9857635 9.528729 0.91086155 5.981281 -0.58450115 -2.98946 -4.624766 -0.13839392 1.8989865 -1.8651762 5.981467 1.4874886 6.239723 4.22417 -3.549413 -9.617435 7.9996076 -5.2221913 3.6436007 5.114271 5.6780853 0.30988473 0.17579901 5.849855 6.680667 4.89825 2.7567647 0.38993666 -0.7151135 -0.13922487 -0.22629407 -0.5627847 3.904187 1.6119745 2.357936	Gamma-sanshool is an enamide obtained by the formal condensation of 2-methylpropanamine with tetradeca-2,4,8,10,12-pentaenoic acid (the 2E,4E,8Z,10E,12E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.
129626615	4.258918 9.258603 3.2835069 -8.754627 5.3055162 -9.981781 -3.544221 9.273601 -5.9685373 6.177473 11.836512 -10.901038 2.8091595 0.31692332 -1.422813 -7.959708 -1.1067175 8.212517 -18.539478 1.1215273 -8.035293 -8.009389 -1.6823924 -15.169575 -8.09094 10.315226 -0.48839676 15.6055355 -9.0965605 -11.429985 -0.31039205 -8.517584 -2.9578564 8.465063 12.86281 10.175526 -5.4832067 22.666891 -1.9364638 9.539935 -5.552971 -10.485264 -3.4393349 -6.4705834 -17.30268 2.0563154 1.1119096 2.7143044 -1.6852473 6.098223 14.067843 2.4681857 10.830664 5.063958 10.784019 -11.020121 1.0932566 -2.98483 -3.2009141 -6.303942 -1.4094799 -15.076148 3.8148813 17.275543 5.375532 3.4156065 1.6827915 -2.87056 9.482768 -4.6339645 -0.1417973 1.7164986 -9.411969 9.890516 -2.4763284 2.3988547 -8.332986 8.579231 2.8519354 6.5478916 -9.518013 -3.3908482 -0.73036337 8.163425 1.9064589 -0.6469555 7.941528 7.2974916 18.190336 -7.747079 0.536505 8.665667 10.167133 -1.8520461 -3.1225636 0.17455342 8.003401 -1.8743198 9.573744 9.092866 9.285117 6.9768634 -6.2949905 -1.8165768 -16.723728 4.621759 2.5503092 -4.1180906 6.9239087 16.299194 -9.882287 3.8321946 -15.424626 -1.779004 5.543463 5.5751543 -3.1126938 4.828249 8.269848 11.874652 18.588282 3.1589174 -11.830946 -0.8515137 6.396762 -28.713985 16.63317 19.667755 2.3317866 12.95311 16.483767 -9.764487 -8.249072 7.782351 11.911697 -0.45811146 7.701498 4.214239 22.4983 2.8086295 -9.529421 1.8774364 -0.36810237 7.3682146 19.545238 -22.408205 -3.8051927 19.11715 -14.112157 1.7638557 7.3994617 1.1242044 -15.475637 2.0604603 -7.42182 7.6577535 9.2473955 17.241522 24.73885 -2.9168727 -16.007294 7.163907 -10.694235 -11.641234 12.935859 -1.9679288 9.805232 15.513857 -9.610344 11.381408 11.078387 16.530355 -0.65969515 2.5005057 -3.6647844 -2.3335207 25.411852 7.6901946 -15.026389 -18.654076 2.7619379 2.6328816 -8.883806 -2.5429854 10.461377 6.078005 -5.8096757 3.3600674 5.9228406 10.658326 7.67617 22.39443 -1.5324615 -2.384724 -1.5069883 0.44379693 2.9769664 10.448622 4.883928 2.8639994 -13.77753 -3.0151205 5.9022775 6.0066285 5.874097 -6.184065 1.6314776 0.97030383 3.009401 4.7429066 -7.419194 -2.0269785 5.2871957 -12.477877 -2.6075869 0.024073422 -7.8470016 0.4559383 17.28548 -3.8891535 -5.388346 9.542474 -9.411733 6.3972206 -25.031519 0.289402 -8.40801 0.8205864 -7.177431 8.543252 4.059801 6.1649766 -8.33046 -9.706929 4.174709 1.6053084 18.76347 -2.095275 -8.808015 -0.19936833 -0.90905964 -1.6280979 5.5087285 -6.511523 6.3847113 3.0886748 1.9076751 -1.407335 -3.7018228 10.638668 7.2027173 2.0146909 0.72967297 1.207468 2.269604 -2.927268 8.5723715 -12.129072 -8.218321 -6.318714 5.157741 -9.339049 -0.1848486 -9.215534 12.734123 -0.5256121 1.3079209 -8.340718 11.013299 -5.7355094 -8.509742 -3.0390904 6.4011784 2.9351249 6.2817326 17.897175 -4.865101 -10.008644 9.629009 -5.8496084 -4.971391 -3.5706081 -7.6917267 -2.525589 12.977434 4.5075583 5.0492115 -4.770103 8.622891 5.700611 14.441124 4.7972336 10.126661 -3.4358647 8.357781 -11.10554 1.9910984 3.5014958 7.4163647 9.158661	1-hexadecanoyl-2-(7-oxoheptanoyl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 7-oxoheptanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an aldehyde. It derives from a 7-oxoheptanoic acid and a hexadecanoic acid.
70680354	6.7504845 21.595566 4.225975 -10.370519 6.673166 -27.294846 -3.9457846 17.220215 3.0237598 14.331909 17.92872 -18.771173 0.28792083 8.374755 5.296625 -9.687138 6.804375 1.0890511 -37.244892 14.4505205 -21.965277 -18.596739 -19.32391 -22.813177 -18.328197 10.009685 5.2528977 23.716103 -10.254885 -16.116426 0.94742805 -1.8057095 2.3775012 18.847914 24.607492 10.961152 1.6339117 23.899351 -1.522104 5.9422603 -11.773956 -3.799147 -6.2960815 -9.30715 -24.144056 -0.40960193 6.09174 1.5490575 -2.2528067 13.041759 23.4084 1.1363326 14.237086 13.470882 19.619421 -8.968331 2.9302206 -0.779741 -7.472118 -15.525163 2.762434 -17.172224 12.298312 23.460608 -2.9179108 -0.031197254 6.1334047 2.5471578 6.884104 1.0197423 0.8237452 7.74718 -24.334938 11.454867 -2.3253753 3.0688217 -19.642712 13.097238 7.2869587 8.589371 -12.002113 -8.597199 -0.8967754 13.449123 3.2021112 -3.6904862 12.70878 6.8098636 22.946917 -14.098471 -4.058821 0.7771558 10.596388 2.6956916 -6.364251 -1.0885838 13.9415 -2.172897 7.1315637 7.562055 12.808471 10.853845 -14.066695 -1.8756213 -4.2363777 0.58728045 1.6494675 0.8571546 8.990227 25.745153 -20.062763 -2.314486 -17.150185 -4.3251786 13.887688 -3.9663203 -4.528473 5.202065 15.861365 19.436281 22.80484 1.1942813 -26.42704 0.4962235 12.84455 -29.833906 32.37849 21.01031 -4.798739 23.06934 19.49137 -3.9407263 -20.451818 21.061914 29.297415 -2.1726391 9.915678 1.9158272 33.769253 16.43368 -5.029937 -4.7320805 4.799748 18.957014 31.610552 -31.39303 -10.253534 31.04692 -28.251755 3.3337705 16.34047 -1.1049254 -27.35454 6.825444 -9.583583 6.1609716 20.319496 25.30515 30.657627 -13.021526 -18.115475 2.9591017 -24.07245 -13.783717 12.108572 -10.009765 32.293507 17.041105 -17.251122 0.23106445 7.2476773 16.77853 10.875854 -5.2348156 -0.41385043 -7.895159 30.056955 11.750262 -9.452641 -10.903863 2.6977308 -2.1990812 -8.726349 -1.0947132 19.130096 4.4641995 -3.3758159 -3.6291754 4.747086 3.8386757 16.827385 17.635862 2.2838302 -6.4265337 -3.9869037 8.754912 4.2774024 -0.49731752 0.82128686 -0.53668123 -10.237429 -9.768484 13.984969 17.62125 3.140836 -1.3267599 3.657401 -4.4797935 12.584425 12.104824 2.4329858 3.9572768 2.4255853 -1.4307008 1.3170371 11.040648 -8.44865 7.774192 16.169418 -3.154362 -5.5786185 -5.6192493 -11.107812 10.13976 -25.461351 -8.043708 -8.64458 2.094733 -1.9098322 3.0338533 0.12715466 14.148877 -10.130714 -7.585355 0.06379978 1.0597988 22.327572 -4.4671116 -5.8916917 -5.4829783 3.576606 -0.6723484 0.5280285 -6.5743084 13.222672 0.91254497 1.4471929 -10.190843 -6.3057866 2.9811935 17.214628 7.28284 4.654522 2.7387667 -2.303654 6.0535574 7.757937 -23.787024 -8.706682 -3.9425259 -2.6553595 -11.663133 -5.977562 -3.580963 8.629314 -2.7463937 10.746691 0.07403219 12.165734 -8.110571 -2.7048783 2.355078 12.288413 -1.0534539 21.697687 11.552866 -4.216043 -13.214613 3.5422094 -0.7888861 -2.7937968 -5.224097 -10.167325 0.38441175 16.329144 -7.2786627 -0.17176582 -6.4683886 12.409686 -1.4123105 17.655256 -2.771952 17.135319 -6.9120073 3.001374 -20.696001 0.011861302 8.213673 7.8527036 9.425978	(E)-isoheptadec-2-enoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isoheptadec-2-enoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (E)-isoheptadec-2-enoyl-CoA(4-).
439217	0.6686188 6.690734 0.6084944 1.7070229 1.2850587 -11.316182 1.1704249 1.5133646 5.6341543 3.0615625 0.79442334 -4.152105 -4.0667415 4.2109385 1.4338726 -0.704845 2.5367126 -2.6973546 -13.476224 6.830159 -3.9594045 -8.26698 -6.8736067 -2.2653272 -6.015206 2.5490937 -0.2621134 3.212977 -0.11537264 -2.9649243 0.15178774 0.73408985 2.6763225 5.0479975 9.154922 0.08533779 -2.342988 5.130946 0.20740563 -0.76483643 -6.483569 2.9093416 -1.4617571 -0.3693747 -4.0693264 0.70797455 0.7554227 1.5959214 -1.319471 7.2701573 4.278772 -1.5436714 4.357083 1.4044985 7.6630135 -0.16246489 -2.455316 3.2270625 -3.5392838 -2.967205 2.5038543 -4.046498 2.4080603 5.541064 -2.8177733 0.1901248 1.3952507 2.7125964 0.16942126 -2.4610085 0.967093 3.9991765 -6.48493 2.5712583 1.4983358 -1.9170076 -7.590807 5.857126 -0.29332012 1.4905527 -3.1108289 -4.1532917 -2.6257293 0.9538666 0.38177186 -0.95787615 6.0297446 1.3965003 4.6347127 -2.2654614 -1.3130288 -0.9403142 0.5951735 1.0056027 -1.9666721 -1.2713559 6.426187 -0.18446201 1.4538027 -1.2881887 6.083466 1.5714307 -7.411228 -0.35892743 4.0103364 0.054582022 1.3904442 1.1645279 2.2377758 3.2287078 -4.2545185 1.3927418 1.1626828 -0.6811987 7.865386 -4.2700944 -1.4017092 0.7176484 5.0387425 3.7197545 4.969968 0.6925217 -9.922597 -0.89627206 2.3863962 -8.132524 8.788346 4.671154 -5.5604453 4.849152 1.6998341 2.554915 -5.87775 7.695801 12.471264 0.7755842 5.436937 -0.8709322 7.5088186 6.17215 -1.679817 0.22149941 1.3967744 2.5342038 11.207458 -3.2656758 -4.232356 9.671734 -6.925543 2.1880386 6.473298 1.7205359 -6.16772 0.8111243 -1.2330014 4.6717978 10.159049 5.8042865 9.030699 -3.1580122 -7.320774 0.51474804 -6.4071846 -0.10787329 2.5181146 -2.753253 14.5446005 2.9186723 -4.8674994 -1.169464 4.4637766 5.835073 5.2568483 -2.1233208 -1.4824151 0.35071087 7.522925 4.573062 0.8872017 0.26780587 -5.3570166 0.58718646 -4.900051 -1.5655513 2.8486905 -0.9566775 3.5520093 -5.4920697 1.9505135 -1.8447657 3.6214871 3.726072 2.2027216 1.6879227 -0.41316104 5.220454 1.4438854 0.112522945 -1.4297464 -0.088708684 -2.2297592 -2.4053936 4.6426053 5.3499184 4.0215116 0.78151965 -1.2023826 0.46016827 1.2709198 5.0943303 1.8956317 -0.0284069 -3.6990037 -0.76979744 -2.2291632 4.1101685 -0.9790262 2.0626383 4.564768 -3.043291 -2.8260198 -2.8193405 -0.028214633 5.589097 -2.3086762 -6.430297 -5.8037367 -0.2252788 1.6135492 0.85749197 0.31381613 2.43102 0.54297733 2.6440518 -2.5392418 0.048441205 6.2832336 -1.2262167 -4.9204288 -2.9056501 -2.065193 -1.2921125 -1.1425004 0.058031306 4.7846804 0.26493952 -0.61466146 -3.859936 0.3760913 -1.4922254 1.7166522 1.4166641 -2.8487692 3.511837 2.9345224 5.349079 -0.7610778 -8.805719 -2.9306884 2.226653 -3.8682306 -2.2581778 0.6679977 -0.39330783 2.5243118 -2.7227602 4.8919644 1.2615747 3.0860481 -0.93458164 0.31179696 1.9810666 1.7485974 -3.5748138 7.5022492 7.69735 -0.5386232 -6.125931 2.4546137 3.091804 3.0456023 -3.9629407 -0.8386682 -0.36964196 3.6220815 -6.3698554 -1.3268677 -2.1927404 4.6177754 0.6667604 1.907547 -5.3858385 7.2030673 -1.0845733 1.6419779 -6.017777 -1.9509537 0.118666194 3.5663776 3.1483605	Alpha-D-glucosamine 6-phosphate is a 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has an alpha-configuration at the anomeric position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 6-phosphate(1-).
16722131	-2.662147 8.471249 -0.23720032 -3.910188 -0.34834424 -9.482145 -11.113816 -0.08046766 -5.822633 1.3687572 8.370224 -4.4988136 2.1978335 5.172047 3.2640817 -1.7386982 4.4657683 0.9514106 -14.009343 7.374161 -5.1816444 -1.4612594 -0.24247003 -7.4789567 -2.0798573 -1.7860609 -3.8785205 9.478828 -0.86330175 -8.316571 -2.854265 -3.3560596 3.415237 4.763044 0.9033965 3.476651 3.6196754 4.814856 1.6804947 -1.1493732 -6.7283792 3.21124 5.4790955 -7.7393227 -4.839043 -6.757401 7.3983693 -4.6338987 -3.9998567 1.2324121 12.54356 0.9647819 3.7875307 2.4100327 -3.1126444 2.0643356 -5.0612 -4.28683 -7.3570094 -0.27724332 -0.73461455 -0.276523 -1.6612635 7.7764606 -1.037777 4.7528696 -0.31185567 -1.0576378 -0.89342713 4.739337 -1.9579247 8.19771 -4.783519 2.0194314 -4.9855337 -0.2509897 -3.6527045 9.119637 5.6276727 11.444067 3.8491375 -3.7525945 1.5480838 3.583621 -4.0974827 -6.4159927 3.3954487 -3.2431045 12.0425825 0.5356804 0.37063456 -12.5382805 -2.1876285 3.2756028 0.8662656 2.8129644 -0.08405027 -1.0232785 -11.130127 0.21897626 1.1137741 -2.65686 -5.7858906 -3.2704864 3.0834215 3.6562884 2.0685422 -7.548917 -0.7677237 5.624523 -1.2998339 -7.209799 -4.697844 -3.8438659 7.64157 -3.2438445 3.9153976 1.7517167 0.8043909 4.5401754 0.7022221 -4.111011 -7.1785593 -2.3790157 11.8470745 -10.097755 6.8877196 7.479601 2.1829076 0.8421275 5.485589 -1.6334784 -10.832702 4.7965593 8.961514 5.580677 -4.713904 -7.810186 0.9345299 2.915242 -1.7260084 2.1898053 2.8678074 2.9488988 14.468042 -9.776409 -4.1971154 3.0870862 -6.015141 1.271754 10.325352 -7.5849414 -12.320089 3.2655377 1.1543152 2.410065 3.6041212 -0.0061993003 -0.07871795 -8.586887 -0.06897701 -2.1806417 -3.8701262 -1.9873987 2.2196147 -3.6932554 18.379648 5.8127527 -6.1239324 -5.4435906 -2.5738962 -1.3590231 8.517023 -3.0225298 6.342608 -8.580949 6.7681775 -4.442528 -10.539602 -1.7410442 7.7347674 1.8914776 -7.489405 -2.1533833 5.365315 3.807906 -13.817924 5.401935 -1.0722392 -0.16816624 12.429447 -1.9207326 -1.2753191 -6.2536583 -5.467298 -4.955456 8.616474 0.23748061 0.5376468 -0.8239649 1.366503 -9.629672 4.0737805 3.9328988 3.9797606 -0.6118573 1.1224091 -2.9622746 8.085791 3.67614 -3.9627228 9.614674 1.5625951 0.11204838 8.720798 2.8066344 -6.787856 5.6932793 2.5578635 -0.45444292 7.175107 -12.5887985 -7.5453877 -5.38674 -10.2051735 1.0481154 6.8363476 -4.132804 2.426809 0.345997 5.2326274 15.210823 3.482658 -2.445241 -3.2725337 0.28433013 -3.5417738 1.091238 -2.6651027 -1.4350584 1.1431475 -6.7448745 -4.015565 1.9746112 -5.0897565 -6.0026517 3.4679446 -1.4582269 -10.128638 1.7576882 0.05019787 8.125688 7.490627 -2.1252794 -5.1807785 2.1942005 4.90361 -5.494237 2.877323 -6.576116 -4.7920055 -1.2623531 -6.399072 1.8936006 -6.2958655 -6.0715494 -2.8381333 2.3298073 2.1154199 2.2014768 3.7643814 -4.7882233 1.1861898 15.000856 17.427025 -5.764175 3.4890902 10.09785 -1.9078581 -2.4753733 -11.764923 -13.799751 -11.009046 9.856323 3.93908 -0.24826205 3.8022676 -3.0640044 5.0561337 -1.0286347 5.062506 3.8297343 10.71911 -3.925906 4.173801 -6.564204 2.1890273 2.3582091 2.2778618 6.812457	Cycloprothrin is a carboxylic ester having 2,2-dichloro-1-phenylcyclopropanecarboxylic acid as the acid component and hydroxy(3-phenoxyphenyl)acetonitrile as the alcohol component. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 2,2-dichloro-1-phenylcyclopropanecarboxylic acid.
135563682	1.2758338 3.853648 1.2529858 -7.029559 1.2106919 -5.2346125 -1.5833466 5.8138986 -5.0320706 2.1981778 4.669704 -7.541734 1.0575652 -4.123437 -1.8567936 -3.9415216 -1.5130541 3.7993968 -8.6827135 0.57618004 -5.7991986 -5.2834883 0.0124538485 -11.597627 -1.8537288 6.5714955 1.832386 5.6580696 -5.3904586 -5.8844495 0.78750557 -5.074733 0.17743589 6.545083 4.6933303 6.0811534 -4.46414 11.947761 -1.2888886 8.171876 -3.0687728 -6.616647 -0.6908208 -1.5101277 -9.397889 0.11041072 -2.2377596 3.344876 -1.5912902 6.713252 6.2588983 3.9482114 4.490756 5.5837364 5.016362 -4.906323 2.2840252 -0.18485808 1.1137272 -2.9280722 -1.0199695 -9.192663 2.6766737 10.188473 3.24372 1.5844667 0.79901826 -0.49781477 2.2664828 -0.79715586 0.25822052 -0.34277013 -4.888774 4.2906485 -2.7682817 -0.60176265 -1.445712 3.481329 0.7199654 2.3444302 -7.1525745 -3.448951 -0.28898406 6.5920796 3.072154 -1.773688 1.5090656 3.5851955 9.806714 -3.7834806 2.0342026 5.260071 3.501678 1.388767 0.9530395 -0.0677633 1.6525639 -0.6539881 2.378801 5.869884 4.597819 3.9055169 -4.9099545 -1.8312479 -6.1478076 3.0776021 -0.24124098 1.761348 2.111314 7.7259235 -4.636335 3.3602495 -6.967897 -0.77361774 0.92339826 -1.2858804 -0.86266667 4.3960915 4.689099 8.275086 8.533154 2.8738186 -6.588095 -1.4595708 3.5477717 -10.806534 7.266488 9.888989 0.7519089 5.061485 10.13714 -4.359963 -4.500598 4.920957 6.617119 -2.4463565 2.8365219 1.8233029 13.457856 -0.79583836 -5.1701093 0.8342583 0.58571863 5.406827 10.714685 -13.671621 -4.868852 9.035568 -6.6091495 1.6435167 2.8890963 -0.79068613 -6.1639256 2.9218934 -4.315144 2.882049 6.961107 8.213186 12.535955 -1.3838711 -9.826836 1.6039171 -5.1069565 -6.736323 6.061557 -0.82265556 7.4354568 7.9499817 -4.9090757 5.240664 2.5102572 7.859955 -0.20818363 0.9497737 -2.3373044 -0.995978 13.1704445 6.3942575 -11.617376 -12.509602 2.2340949 -0.005117625 -5.7230844 2.9949243 6.897612 4.622899 -2.5916722 0.594015 4.7345085 7.958102 3.888556 10.850987 -1.3063322 -1.6422882 -1.2727385 1.2299318 1.6401459 6.359086 4.3343196 0.17771661 -6.923959 -1.2218275 3.094848 4.16966 -0.037391413 -6.7919855 1.962294 1.4339843 1.0471907 1.7303008 -2.1918776 -0.78315985 4.5150223 -6.9432974 2.1061296 0.038273677 -8.438291 -2.3789868 7.6304994 -2.5731702 -2.649693 5.7768807 -5.312475 4.726908 -15.543417 1.9162883 -4.4675827 1.9319384 -6.8592377 6.5733027 -0.22324818 1.8509082 -6.7500286 -3.884137 0.8778891 0.9421016 8.939935 0.5659386 -3.9589334 1.0944587 -0.14849496 -2.2145967 2.4251983 -1.7282724 3.4810452 1.1438336 2.0219033 -2.6385581 -4.4525266 5.940354 6.950246 -0.024839908 -1.79095 2.8358436 -0.0570333 -2.655318 6.582433 -5.8692946 -4.878317 -3.7588181 1.5617278 -6.162105 -1.0363395 -3.2318761 4.0620275 -0.19468862 1.6194031 -5.061234 7.729802 -3.8008075 -4.0115294 -2.766931 1.9404324 3.5459335 1.8494711 7.9653983 -4.3793464 -3.5943997 4.536313 -3.4687989 -5.400028 -0.45392853 -0.99020517 -1.4503665 8.426405 2.6664746 1.7192463 0.06647433 5.881331 4.028804 9.597066 0.08193132 6.0153947 -1.3672383 1.6739819 -7.7074013 4.504816 -0.7655429 5.3480864 4.750448	N-hexadecanoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexadecanoic acid (palmitic acid) with the amino group of (2S)-hydroxyglycine. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-(2S)-hydroxyglycinate.
46931086	1.9004978 14.505406 3.1592777 -1.2770765 0.4956099 -23.74817 1.3241557 8.293616 12.586945 6.732329 6.039139 -7.904717 -5.9291005 10.614624 2.6564844 -5.978643 5.1087303 -4.7661276 -25.434177 13.537715 -12.365675 -17.948103 -15.746963 -7.7528887 -12.516748 0.5816996 2.037619 11.295412 -2.5837934 -10.609366 -1.4473716 -3.934481 3.311928 9.444782 18.606014 2.9183536 -0.33434942 11.735915 0.54490584 1.0884804 -10.399209 6.897587 -0.35923153 -3.4164734 -8.3688545 0.11178881 3.1532037 3.7237377 -2.5557415 11.283705 17.741936 -4.66833 10.884777 6.338982 16.919537 -4.182747 -3.880349 1.6135821 -8.922696 -3.3027365 5.4272175 -6.181074 2.8422027 7.5728097 -6.787746 4.5836763 6.204485 3.3263333 5.958624 -5.9088826 4.0236964 7.8533044 -15.49827 4.3606257 -2.565542 -4.724454 -21.59026 10.765283 1.9823784 5.308312 -9.93926 -12.429598 -3.2084465 2.5989614 2.1740522 -3.796248 11.891406 7.314184 10.687208 -4.7630043 -2.8878388 0.24767384 2.6248071 5.8122272 -8.070624 -1.4351283 13.649565 -2.0151534 1.2240602 -3.098394 9.742347 1.8535111 -17.461529 -3.1553724 4.616932 -0.7464654 0.38030374 -4.5616937 3.356558 12.875048 -10.659045 -1.5648639 -2.266465 -0.0615021 17.261135 -4.5107074 -1.6823007 0.0451253 13.596674 8.734779 13.426059 -1.1322712 -18.860168 -4.774532 9.694994 -21.127369 22.569431 12.966305 -5.4141397 13.891559 5.374112 4.3947353 -18.53517 18.163948 25.762037 4.750953 9.886867 -1.3311841 20.70613 15.926184 -2.045764 -3.6749454 1.8631319 9.45972 27.62933 -11.809014 -3.1079993 22.320099 -14.387094 1.9465488 11.220174 4.6632433 -20.510838 0.017316863 2.2773094 5.834245 20.256725 14.374201 19.274231 -6.8939056 -17.292517 2.9495816 -16.643908 -5.0862517 5.8360343 -10.668626 29.893986 9.46721 -17.122126 -0.76605093 8.660835 11.520726 10.747904 -4.7879424 -1.7345067 -4.1736174 19.091747 12.277915 4.6597543 0.21658681 -4.955412 2.320035 -10.691979 -1.968795 4.3815875 -6.192624 -2.3726878 -5.277623 4.0712223 -3.4525864 12.540755 9.505645 4.8997283 2.7617137 -5.671972 6.6562138 6.2659893 -2.2146292 -3.5072694 1.2542464 -7.854177 -8.271078 8.155156 16.863852 7.198913 3.2774456 2.513976 -2.4080226 7.0586305 12.208829 3.0334196 -1.8938805 -6.5757294 0.48567545 -3.4016354 7.0663404 -3.136464 1.583898 10.022612 -3.6824648 -3.2862847 -4.852815 -6.431133 7.5804396 -9.588386 -10.477372 -8.237865 0.50029653 1.7522163 0.50670856 0.0310518 7.3652487 1.5283288 -0.1732651 -2.2577052 -1.039979 13.703028 -3.3800397 -10.584507 -6.4173 3.1165223 -3.6369705 -3.9686642 -6.544741 10.145967 -1.7058333 2.719989 -4.841611 -2.7539475 -2.4683077 8.049929 6.865803 -1.5276364 3.8343837 3.3126888 10.89192 0.6802803 -17.42222 -4.9990306 1.5179532 -4.3669586 -6.2122765 0.0045911744 -3.738188 0.9483421 -4.657113 3.8983753 4.91734 8.10909 -3.9533105 0.6726549 3.928902 7.024676 0.10472678 17.51072 10.68552 1.4948386 -10.406122 3.7547722 5.8635516 -0.33048493 -7.4751825 -5.647067 0.53612244 9.573325 -11.725667 -3.8398473 -7.9881067 9.567131 1.066967 8.887659 -5.0213256 19.16338 -5.660239 4.570078 -14.789944 -6.377692 -0.82904905 7.7766895 8.102631	UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-) is a nucleotide-sugar oxoanion arising from deprotonation of diphosphate and carboxy groups of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine.
15375588	3.3336363 13.533493 -0.93665576 0.8895931 1.220954 -18.015722 2.0909162 6.8613424 13.49517 3.2136528 3.7875288 -7.968457 -5.7388186 16.160093 3.2646275 -1.1997572 8.213546 -2.791486 -26.646143 13.473599 -8.370768 -15.0420065 -12.059404 -4.251794 -10.739265 0.69504595 -0.65336657 10.493569 -0.9434631 -8.617972 0.4494165 0.9147615 4.376179 9.610746 17.397966 2.3373177 0.9224736 9.309811 -2.7731955 -3.8255136 -7.9139013 6.2133613 -0.946512 -5.304452 -7.864988 0.99001646 3.0639527 2.3096728 2.157027 9.782895 11.043474 -5.6785836 7.3723264 4.2437196 12.283987 -3.761209 -4.011899 0.4928929 -8.130755 -3.3222423 2.8434434 -3.9282467 4.2260284 9.369782 -6.464483 0.2514652 1.7902795 6.1628656 3.631105 -4.96056 2.2502775 5.1450086 -13.362086 5.172662 1.0268387 -3.0720332 -16.078396 11.737136 4.091298 5.259107 -6.833352 -8.898163 0.31694585 4.07197 -1.5230826 -2.5068386 11.822706 2.3048177 8.979848 -8.011403 -3.3784642 -0.3772679 2.88203 1.7487168 -5.4884872 0.54079944 10.299722 -0.4251616 3.7422993 -3.214526 6.3482084 0.044658363 -14.383823 -1.72951 8.920001 1.2986265 1.8823614 -2.7287834 1.771841 9.725459 -9.979593 0.24701172 1.1801925 -1.2619803 14.378198 -6.4083605 -1.4101913 0.8100474 10.458847 6.5056343 10.576971 1.4274485 -18.31931 -3.3486981 7.652281 -17.83427 18.497206 7.885333 -6.833512 11.739447 4.1895723 3.6340976 -16.231777 14.402672 23.862839 2.467748 12.038204 0.45743528 14.348116 17.225166 -1.6640548 -2.41341 -0.007908881 5.920076 21.460526 -6.165009 -6.105554 19.290764 -14.054101 2.0144534 11.594924 3.9484193 -19.688448 0.44693428 -2.6056268 5.1253 17.775736 11.6945915 13.905874 -8.038231 -12.754868 0.9875171 -18.179869 -1.0630257 3.7947145 -7.660118 26.05323 8.088978 -11.353616 -3.6682706 8.054391 9.154718 9.831557 -4.1795726 -1.9428604 -2.5083838 14.872743 9.301093 3.9022644 5.176102 -6.8080807 1.3101201 -6.9639406 -0.67121536 5.3611565 -4.585175 1.7085258 -5.0697427 1.0971491 -3.9098632 8.58002 7.089126 3.1399324 -0.030740485 -2.4222422 7.7879853 1.7323632 -3.5030637 -3.8975196 1.51488 -2.6347082 -5.230037 7.4252043 11.766245 7.527302 4.350319 -0.78930426 -3.7809668 4.4891276 9.706715 5.5416875 1.1539254 -6.331378 2.8509488 -3.4342117 6.383971 0.41218013 5.111845 4.373318 -5.6890917 -5.187424 -8.769161 -3.287233 5.389749 -6.3096075 -11.307943 -7.117061 -1.8664861 3.979158 -3.1180763 1.62376 6.1775284 1.5297846 2.426253 -5.6838365 -1.1623797 11.002641 -1.1600657 -7.5681267 -6.077169 -0.41398087 -5.6514664 -5.3856735 -1.7678076 8.312751 -1.0201954 2.1261814 -4.758213 -1.3939801 -3.0113938 5.6749167 5.3829584 -0.72840047 3.6915035 3.1748962 9.288142 -0.31202906 -15.282629 -5.2788305 2.1017234 -6.209036 -3.0452251 -2.9385781 1.0286875 0.47225955 -3.7898865 5.327221 0.23579018 3.828549 -0.99168146 2.448834 2.6612792 3.4889264 -5.1429315 14.723193 9.189686 0.6421869 -9.296966 2.2772737 3.6356494 1.8080884 -7.562132 -4.009447 1.5137441 6.3299594 -11.793232 -4.2884407 -5.5512776 9.348246 0.52028966 0.15766685 -8.188139 16.698177 -5.675893 1.0259165 -11.686431 -4.740214 -0.27013245 3.9325674 5.7377586	DTDP-6-deoxy-beta-L-talose is a dTDP-6-deoxy-L-talose in which the anomeric centre of the pyranose fragment has beta-configuration. It is a conjugate acid of a dTDP-6-deoxy-beta-L-talose(2-).
70697892	7.777878 21.76651 8.653678 -9.048413 -11.705978 -43.855934 -3.2662818 -5.8257537 34.570263 20.67211 12.018159 -16.950153 -28.414322 38.123863 17.484 2.0851557 37.425053 -20.47846 -66.95304 31.711905 -15.458823 -54.940403 -37.96514 -5.1167307 -35.76914 9.453823 0.10392672 37.13077 4.9606266 -20.538244 13.919334 -3.701041 2.5434659 27.021372 57.849228 -6.3579464 -15.008721 32.845985 -11.429818 -3.9667869 -38.65231 15.99849 20.466309 -4.5053806 -5.50299 -3.0565586 -1.91377 13.114922 -8.73446 51.15008 24.209805 -23.421535 25.991158 0.58504194 33.384876 21.677334 -12.833839 40.44572 -12.669943 -2.6525977 21.152122 -28.831314 -6.8918967 42.572834 -17.756071 -13.037347 12.642313 16.06366 1.359098 -26.613611 -13.408832 7.8974195 -33.77444 9.34346 12.79522 -19.001284 -37.953144 46.706753 6.3272977 15.223411 -27.19838 -16.5702 -9.81502 18.806736 13.398622 -14.265931 21.334768 -5.252221 35.044777 -13.693807 6.184412 -3.8880072 -10.341203 5.1474166 -10.182523 0.12320946 16.47807 12.153277 -7.864835 -15.274896 25.438597 -20.561644 -35.622944 0.52164507 34.392586 21.673569 -11.541131 -16.933039 -3.1037586 26.117695 -27.92776 23.56437 16.591253 -5.9605794 52.48394 -29.178974 -11.022516 6.8490553 33.51625 28.159554 24.12002 15.484969 -31.265856 -12.072369 28.948368 -64.99159 43.932312 21.658611 -34.14686 27.04011 -5.619512 6.898511 -43.787086 37.309315 63.18299 22.342075 19.292013 -6.3311872 46.62461 43.632915 -26.03907 2.4119358 9.016139 10.304808 45.72107 -27.007545 -30.955202 41.83249 -32.021965 2.7830362 9.3696785 10.347696 -27.359509 10.398453 5.53868 15.065333 47.48128 29.62389 53.00249 -18.128984 -45.18742 4.10794 -23.483435 -3.917636 -8.54768 -0.6033414 78.524956 22.088385 -37.232277 -9.018507 26.1767 38.480183 14.147352 -5.12955 -13.652827 -1.9600638 23.199291 33.108402 -12.599851 0.6216185 -36.401817 8.281589 -39.09324 0.29125974 10.342351 -7.425899 -0.87871075 -13.352121 8.919469 -3.3167028 24.255503 20.547184 10.968825 6.4203577 13.342888 15.431201 18.350521 -1.1720531 8.042409 10.120232 7.967033 5.320407 20.824503 45.988564 20.167986 3.6388993 6.876193 2.0173383 4.378366 28.405024 7.158705 -10.779921 -31.491766 -24.605295 -7.4911976 19.818727 2.2309759 -2.0381665 9.975117 -6.7149634 3.6409535 -14.691802 -7.2945747 20.62007 -8.804136 -36.71905 -25.25619 13.663993 17.54807 15.96651 3.335857 7.0236797 13.246479 -0.009602129 -4.2491097 6.2706466 27.13166 0.037168935 -37.691025 -31.453135 -14.152804 -2.0514607 -13.937173 3.0801384 12.925901 0.67309535 -0.12189616 -3.9154496 -10.911067 -17.88373 8.084711 7.122512 -21.678675 15.344164 15.8211 30.249208 5.8855395 -39.49007 -8.193173 12.511427 -34.347958 -10.000088 -1.8649771 -2.3415492 1.760233 -18.513893 18.373053 8.396864 27.219305 -9.604728 7.531163 -2.4000611 -5.782857 18.597477 43.99129 28.99085 -5.281508 -9.143294 6.270801 7.9163275 -14.518863 -16.187136 0.16469815 6.1797404 17.686836 -30.422998 -32.118183 -12.064769 40.416935 14.675274 15.9867325 -19.64889 63.56512 5.4707894 -0.88005763 -54.36412 -2.3181891 -18.740461 22.752926 18.34796	Madhucoside A is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid.
131801209	-2.1233935 6.0740323 1.7331719 -1.3604374 2.3904605 -15.10902 0.41465098 -0.05715233 7.9663243 3.2526202 -1.0348508 -4.7379746 -9.433193 6.9670186 3.0954952 -0.5064999 4.5063376 -5.1886415 -21.777157 7.8558607 -6.0806723 -13.284736 -7.994367 -5.5246415 -7.953649 4.253451 -0.45539415 6.233297 0.86727214 -5.7084665 2.4298563 -1.5624021 1.6062847 7.6865544 15.678977 0.42591518 -5.2162294 10.913539 -0.6122714 1.0088745 -8.940896 0.16427197 -2.3207564 0.040369585 -4.3459873 -1.4258382 -1.8557285 4.956245 0.7184763 17.823574 5.268588 -1.8702205 8.353133 -0.8138092 12.324084 -0.1024487 -2.3861756 6.6993527 -2.2385929 -1.7548522 1.0766108 -6.6484647 1.8363148 6.7821803 -3.0394146 -0.029166428 2.5758615 3.787286 -0.51969737 -6.117186 -0.058022194 3.1283915 -9.743683 5.324584 -0.32341877 -4.8770037 -13.205818 10.579778 -0.086651266 3.922797 -10.602544 -4.960183 -3.180722 4.3234477 4.462641 -2.1266613 6.7876143 1.3776155 8.829366 -4.362238 -2.0461867 1.1314356 -0.15067683 1.1201013 -2.2692094 -3.7814982 5.2942796 1.9354666 3.561014 -0.5949148 8.664463 -0.38807714 -9.523998 0.0046534017 6.960135 4.839784 0.42117223 0.119641826 1.1618977 5.7267666 -7.6409597 5.840918 1.139142 -1.5994908 11.911659 -8.148094 -2.0328853 4.402851 8.651326 6.8909483 9.07906 3.8141072 -10.131432 -2.705632 3.9418962 -18.896784 14.526159 7.103958 -10.513489 7.3798056 2.416778 -0.37363398 -9.47933 13.425325 17.458853 3.5223036 4.4782195 -1.7909672 13.346844 10.842859 -7.7289653 0.40247837 1.9548726 3.0494976 17.167145 -6.995735 -8.199169 15.274619 -13.055545 2.0796843 8.219044 3.7012784 -6.6775913 3.8579614 -3.3139482 5.556135 15.647434 8.452621 16.710669 -4.8050623 -14.772474 2.1683218 -6.9827585 -1.5977949 5.913775 -1.1269879 22.13393 8.209736 -8.119905 1.0865358 8.212641 11.1234455 4.1773996 -1.4590284 -2.4787412 -0.35778624 10.549611 9.260231 -5.904076 -5.045258 -8.372307 1.3714259 -8.729949 -1.2149557 2.610152 -2.140287 1.6105947 -5.321198 3.267076 0.9579548 6.1793113 7.289695 1.2918942 4.5648003 0.9032613 4.5379934 0.38102287 2.5353482 3.3807993 1.4986932 -1.1141438 -1.2730778 5.573673 11.505563 4.1703477 -2.0550869 -3.4342036 1.36546 -1.1260499 5.5277505 0.14280704 -2.7780032 -5.1380963 -6.0072093 -4.4543986 6.499072 -1.6826324 0.6088292 3.1220908 -4.96489 -2.0701048 -0.9080919 -0.058801085 7.248366 -7.2362146 -7.8303347 -9.116985 1.0366032 2.9385552 3.7434144 0.026734013 2.5687137 0.91162026 0.5291993 -2.62597 1.483569 11.169492 0.0018279105 -10.542578 -4.4961295 -3.1026266 -1.9268568 -0.677479 -1.059467 8.202379 2.5171244 2.4654977 -5.829887 -1.3687395 -1.971262 4.1477947 2.0078032 -4.75134 6.6802588 5.4466367 6.0206943 1.5262516 -13.822771 -5.4281974 3.2123065 -6.189482 -3.7782383 0.7279366 -2.0615094 4.0967097 -2.7245564 5.908197 1.7081876 8.21695 -1.1697502 -1.5955353 -1.0998719 1.3537785 0.007788256 11.3364 11.979555 -2.2949069 -6.4059496 5.7434983 4.107617 -0.78437597 -4.8263927 0.91161585 -0.3170735 8.887764 -6.1058702 -4.437375 -3.860723 10.239844 3.5196402 3.3470063 -4.124688 14.055362 -2.0775106 3.4697978 -12.305227 -0.70843214 -3.490593 5.2452617 3.819277	Beta-L-Rhap-(1->3)-beta-D-GlcpO[CH2]5NH2 is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.
86289232	0.5331405 1.6655447 2.338988 -3.788821 -0.12758814 -4.998399 -1.0758749 2.5859983 -1.6009244 2.0834064 3.914055 -4.059527 -0.8792329 -1.798297 -1.7913787 -2.215414 -3.9968967 0.57632244 -2.617889 0.35326198 -5.920648 -3.6710336 -3.7582226 -4.3632555 -0.8710647 2.5928748 1.8575377 1.4356351 -1.1512022 -2.495727 -0.22535141 -5.146284 -1.4903564 1.9642619 2.8963726 1.3786737 -0.21796441 2.707485 0.0971348 3.4630952 -2.0727751 -5.3886766 -1.1589987 -0.1008781 -3.2191179 1.7278717 0.29386306 1.7477442 -2.1037183 3.8898435 5.1201205 0.13104457 2.7493763 1.7492205 2.0900645 -1.6190552 2.7352128 0.058832243 -1.771886 -0.28427935 0.804585 -2.6989548 2.3462806 2.498867 -0.5312678 1.3833085 1.4825999 -1.2335606 1.3366913 -0.33144522 0.47032055 2.392096 -2.1856718 -0.12877065 -2.9492357 0.641674 -2.1183174 0.50043714 0.0870325 3.6492264 -3.2103004 -2.1027699 0.41297817 1.4984734 1.3834172 -3.1072085 3.0174851 3.756051 1.6022044 2.859412 -0.11026795 1.4978957 -0.8092593 -0.56484693 -2.9127207 1.4137805 -0.31704956 0.12712856 -1.5371758 -0.047776952 1.8027563 1.5832865 -2.6446588 -2.8934698 -0.65631586 -0.83152366 -0.33733416 -0.32152307 0.03151023 1.6159453 -1.982022 -2.6105063 -2.3369937 1.4150581 3.4861069 -0.5268549 0.44449994 0.14366402 3.292611 1.4099269 4.137354 0.05989725 -4.204563 -1.0546954 -0.17737494 -3.5399115 3.9135542 5.0424175 -0.5348382 -0.558123 4.31281 0.092411056 -2.3924139 1.3393394 1.6043572 -0.4023005 0.7899156 -0.61552197 5.8641434 -1.4790632 -1.6440167 -0.87549496 1.7970104 4.6274214 4.213647 -3.530495 1.6684996 3.0449948 -1.7562416 1.2504156 0.25675002 1.9742192 -4.967457 -0.61009216 1.2647581 0.40617633 4.080314 2.6656497 2.8406596 0.72849137 -3.5387847 1.6681795 -0.6549329 -3.8406196 2.02227 -3.8172376 3.4125829 0.7725429 -3.622775 3.420237 0.42841464 3.9790463 0.023357838 -1.7850773 0.43417972 -1.4645065 5.120492 2.493418 -2.3787615 -7.3053575 3.3322418 1.1749816 -2.5040245 0.4946319 1.63421 -0.3841957 -2.229845 0.8705058 3.2105174 3.8526983 3.0911894 6.847574 -1.6748636 -0.8186761 -3.9777126 1.5765476 -0.33666745 1.8413372 1.6408454 0.630791 -3.4559937 0.28933868 1.1424761 2.245183 0.41852975 -1.4320487 1.1805393 0.18415987 1.753329 2.5977025 -0.5006549 -0.5805713 -0.47258323 -1.2056012 -0.79894364 0.15455431 -2.951754 -1.1789867 2.3527944 -1.0521588 0.3636576 2.5469344 -0.48968905 1.6497633 -5.8628263 -1.1376914 -1.9999475 0.38608086 -3.2277865 3.636633 -1.2867715 2.724033 -1.8484368 -1.393881 3.9397635 -1.5361139 3.90682 -0.38193786 -0.5778874 1.2897737 2.364167 0.9946212 -0.13166392 -2.1088486 3.2212665 -1.4949652 -2.9313586 1.4276576 -3.7699716 2.6787333 3.2268107 1.8284708 0.25161555 3.047765 -0.8346908 -0.9097585 2.5174694 -5.2359953 1.7100456 0.4162301 1.84891 -1.5401275 1.6238201 -1.2974719 1.960137 1.693446 1.8524386 0.038397316 5.371592 -0.46454 -0.96191853 0.61539507 0.5053594 1.4597619 4.8755817 0.05102706 1.2792058 -0.7726963 -1.7540195 -1.4505906 -1.3632259 -0.6550708 -3.035964 -0.60771054 5.1011467 -0.5068472 -1.1952275 0.7538003 2.711674 0.19342834 5.0866284 1.4900047 2.5981433 -3.5042906 -0.71820545 -4.7146974 -0.76263344 0.016203105 3.2637544 1.4470402	(4R)-4-hydroxy-L-lysine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4R)-4-hydroxy-L-lysine: major species at pH 7.3. It is an alpha-amino-acid cation and a 4-hydroxy-L-lysine(1+). It is a conjugate acid of a (4R)-4-hydroxy-L-lysine.
10050190	0.538767 5.3264294 -2.5892935 -2.5539217 -6.143622 -5.6209955 -6.4399233 1.4016812 0.425767 6.0132394 13.668052 -10.303237 -1.1099287 16.089018 7.398544 -3.749153 11.3973 -0.24517302 -15.624279 5.013215 -4.133134 -12.241209 -4.2842126 0.051030308 -3.1889057 -0.35940716 -3.8320327 13.425854 -2.5324588 -8.7106495 0.17757641 -2.586845 2.534481 7.6030564 5.9418116 4.5947533 -0.7087603 5.5745378 -1.6553284 -4.387521 -2.8910224 6.131087 8.733053 -12.022002 -0.29251328 -3.635726 6.185998 -4.257777 0.17777902 4.8384814 9.081038 -5.307403 5.210025 4.3899713 -1.6879165 9.158582 -6.720757 -0.6818163 -4.352198 -1.4850076 5.321221 -4.339669 -5.722412 10.409198 -3.11771 -2.8527782 4.6391554 5.611533 -0.9467941 1.3531996 -3.168849 -1.2737415 -6.1769967 0.6543599 3.1619046 -2.7416992 -3.1930037 15.100336 7.5462685 9.416124 -0.06827062 -4.5760984 0.88201827 6.728697 1.5345985 -6.086789 0.8443682 -6.8660483 14.782726 -6.0193033 2.2591302 -6.216356 -2.3915043 -1.5786768 0.8344954 6.6754017 0.80572814 3.265968 -7.8309937 -1.9571979 -1.4810587 -12.717788 -8.288211 -1.9150646 8.348043 5.9257946 -1.0642004 -11.093844 -1.0698286 6.6899505 -8.530835 0.9017583 -1.6365058 -3.2317264 11.213538 -3.3098552 1.368244 -4.402002 3.950325 9.892313 2.2331994 1.936873 -5.3807454 -0.65090567 11.624495 -12.428238 8.3916855 5.5270095 -3.7075784 7.5342383 2.795053 1.2976002 -11.491856 1.2431754 13.494333 7.5547457 0.8409545 0.77503973 6.88754 10.746813 -3.4601223 -2.1552725 -2.6878786 5.240735 8.051299 -9.340709 -8.226076 2.5337968 -5.827515 -2.8507643 3.1174815 -5.1619654 -15.58517 3.5797327 -1.8197775 0.90935445 4.4079094 2.3040366 2.3525896 -9.637655 -1.7221878 1.935785 -4.196157 -4.988944 2.5282543 -1.7660892 15.403333 6.8791566 -9.753399 -5.903796 1.7497606 8.087088 4.1247935 -2.3367174 -0.06109558 -3.473631 3.282478 2.8496296 -4.262029 4.16124 -0.12417502 1.2721351 -13.385816 -2.8669448 5.0394397 0.7968415 -14.139426 8.217564 0.42404467 1.5122541 8.8111515 1.3357753 1.1150824 -5.249286 0.90708035 -2.474402 11.208898 -1.9906306 -0.3138919 1.1943843 1.9840323 -5.3107195 2.7346158 8.015776 2.3300061 3.44942 3.9689689 -3.460679 7.087472 4.522695 -2.348977 6.056551 -0.7741259 -6.728449 7.876352 -0.13688818 -1.1149496 4.8500977 -0.75891876 2.1206384 6.4305897 -11.8648405 -7.0756264 -4.593051 -5.890604 -4.598108 6.872415 -2.7819192 4.057788 -0.24606085 4.29377 10.729373 5.240572 -5.685481 -2.574801 0.532156 -1.0701674 0.059460603 -3.919436 -11.038065 -1.011941 -4.9567304 -10.334042 2.2556233 -6.100738 -5.590133 2.888472 3.572697 -8.031553 -3.968281 2.5011678 5.470404 4.360216 1.0131338 -3.5205338 3.6714828 5.490123 -2.959705 3.0123723 -7.4811397 -6.1343164 -2.8568726 -9.100524 6.223017 -9.157367 -4.259254 -0.16677801 -1.6211131 2.5377111 0.89839864 5.5003867 -5.3059425 -2.9067607 14.756435 12.168168 -3.9822829 3.0099897 10.304502 -0.82090497 -4.983013 -16.18226 -8.1151905 -7.0702558 10.21898 4.736736 -4.6708198 -5.4141665 2.9795926 12.355205 5.620993 4.3934946 -0.5614723 15.390618 -0.7546965 -0.84873307 -9.456514 3.7819235 -2.829547 2.3553977 8.982481	Arisugacin B is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by a 4-methoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta-lactone and an enone.
242486	-3.0424106 4.856129 -2.3348265 -0.60563546 -0.608066 -7.9876847 -6.901398 -2.4530137 -0.97679573 1.0915455 9.7650175 -8.554862 0.057941392 16.039349 5.8790517 0.11894116 4.9946485 0.6649642 -12.327686 8.609383 -1.3761816 -3.963042 0.32655862 -5.0363398 -2.8379288 -0.5905776 -1.8730224 11.625879 -1.1488957 -1.4962702 3.904314 -1.6039071 5.355885 6.262133 2.07551 4.0046134 0.36675695 2.0371065 -0.18338588 -4.258336 -0.3459919 6.3856025 -0.9820598 -7.353124 4.130211 -10.004323 7.930343 -8.237856 3.2057295 4.1752496 6.7108183 -3.5149236 4.78072 4.1062555 -0.043844305 2.8983412 -4.585269 -3.9525926 -5.6932116 -2.680634 -3.0261955 -1.1146183 -6.367853 6.262083 0.39538527 -4.925298 1.9146855 1.8084557 0.80642945 3.9127665 1.4587892 0.06459279 -0.0970595 2.231264 -0.18048184 -2.9630547 -9.837926 12.369453 7.9172997 8.37398 -0.87822914 -5.566829 -0.22252679 -0.6184265 1.5580204 -2.3909893 -3.9354153 -7.033342 12.477292 -3.623855 -3.5047147 -4.885631 1.6150275 0.75553226 2.8456473 3.4708407 2.944085 0.772539 -0.70172685 -1.3274 -0.06307632 -9.958826 -7.424948 -3.5712483 3.9112062 5.631368 -0.15681039 -9.970331 2.4775827 3.1520202 -3.854284 -3.5362735 -6.1560116 -2.0248764 8.475741 -3.4589021 2.294711 -0.62056994 2.1898966 3.5639455 5.0546384 0.49742126 -3.0758991 -0.2586989 9.7139435 -10.848625 8.376608 3.8437457 -6.3737903 4.129417 3.6947904 1.6446986 -9.843685 3.457227 10.953854 5.5013494 0.057877302 -0.32969987 2.0935102 8.814428 -4.2296705 -1.2052519 -3.4560776 3.5920498 9.424827 -7.509536 -2.4904826 0.83855075 -6.1321387 3.0899348 7.5666976 -2.8415585 -14.363916 4.064536 -2.5814764 2.626984 6.57714 -0.4571696 2.189098 -9.299326 -6.837359 1.1282699 -2.655346 -2.814454 9.328314 -3.833196 10.934781 8.767182 -5.4210734 -4.6829023 2.2599251 2.63001 5.382533 -1.8425742 2.262203 -3.322164 3.870977 3.439192 -4.5375915 2.477955 4.2643094 0.63356674 -7.4547625 -4.428448 4.2412453 -3.2585537 -6.6778097 2.8993719 0.9531212 1.0098349 0.7863406 -2.9235477 2.6106975 -1.1608251 -4.5874248 -1.1354523 4.07187 -4.3778157 0.42243743 0.26365587 3.4029832 -6.57447 3.0594301 4.493778 2.8967335 1.0949957 -3.2879496 -0.93575126 4.710381 2.8608062 -2.9123383 4.625835 0.6352065 -2.9678519 4.058155 2.7236512 -0.019055918 5.2891245 -0.30696714 -2.0319276 6.1436176 -10.140944 -5.749325 -0.0865874 -6.6205525 -3.2761219 7.5437527 -2.3397865 1.3153843 -3.1156266 5.0203266 9.926344 1.9137385 -3.697839 -1.8865948 0.38369322 -3.1204827 -0.06936842 -1.168936 -3.224345 -0.78841364 -5.807061 -4.5558667 -1.6197338 0.7651813 -1.8310733 4.206962 -0.5525444 -2.2770457 -0.734784 -1.1087537 6.2104344 6.31698 -0.39833868 -3.8001428 -0.5477158 2.4468474 -6.2545843 0.601631 -4.6154084 -3.8867705 -5.608202 -5.4706173 3.7792099 -6.492409 -0.02421236 -2.6981192 1.0042858 -0.11902599 4.536603 3.3978927 -5.1433215 1.8823309 8.402128 10.683747 -2.9609513 5.7487283 4.949417 3.606664 -0.78595626 -13.70974 -7.4123983 -10.23337 9.646403 6.775016 -5.463042 4.397814 -0.45971555 8.113985 -0.4015446 0.34058172 0.87297547 10.980862 -3.3249922 2.5159175 -5.65904 0.048806667 -2.1031694 1.628936 9.416623	2,3-dihydro-2-(4-methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 4'. It has a role as a plant metabolite. It derives from a flavanone.
44542228	0.03900172 0.22603557 -0.41301656 -3.665495 -3.558896 -1.2283303 -1.7327346 1.2745904 0.7095175 4.0424194 4.111042 -3.620217 -0.3924474 2.2300832 1.2447462 -4.9730763 6.2189274 -0.21292537 -9.180673 -1.2958575 0.7488267 -8.10081 -3.1409352 -1.8813902 -3.7245178 1.8993132 0.94741845 10.023416 -2.0751712 -6.002677 0.6160517 -1.7671547 -0.1911547 3.8016188 6.106865 1.5910528 -2.5202909 4.7737226 -1.1582819 -0.7646864 0.49880135 1.7538253 3.4242718 -5.8522935 -4.1621532 -1.5118535 -1.5804973 0.932961 0.8775846 4.8391976 3.0321326 -3.16851 5.9338083 3.9762416 2.0204675 3.7535574 -1.9264086 0.7457961 -1.0558357 -2.463322 4.6217294 -5.0110173 -0.5695773 8.865411 -2.4514248 -2.0009294 4.0274 2.111658 4.441288 -1.0788566 -1.2079686 1.3385231 -7.5322466 0.89535016 1.5760515 -1.345333 -2.6449356 5.6238923 2.2513094 2.3326735 -3.0923429 -0.5859307 -2.089506 4.2729545 2.1344955 -1.3611008 0.6941395 -2.271787 6.339182 -2.0104847 0.9035482 1.9273765 3.1619084 0.3816514 0.10128463 2.695654 3.0086553 2.0078034 0.9578436 -2.2835505 2.1764646 -5.2090464 -4.938092 -2.236993 0.41789687 5.1582313 -0.40513623 -4.560807 0.63444537 5.0719056 -3.027272 2.6169655 -4.603917 -1.5502305 2.6752913 -2.1412778 -1.3510315 -0.41126153 2.406241 7.514008 4.421286 1.3085537 1.2003233 1.0286739 3.7899408 -11.617905 7.4529805 2.925813 -1.4025983 7.144999 3.488144 -1.0833355 -6.10589 6.195287 8.133059 0.5934433 0.99561125 4.026907 10.203668 6.5790415 -4.238951 -1.3604442 -2.7372684 2.9675863 4.125267 -11.644117 -4.656262 3.960084 -6.710798 -0.6472704 -2.8566806 -0.33131352 -8.24976 3.7331188 2.159403 -0.9604356 4.519775 7.078492 9.39446 -5.3473444 -8.284397 1.318837 -1.6790476 -5.8873553 -0.24612781 0.62133235 7.267377 6.7627835 -7.5516114 0.7100327 3.8268921 6.6913223 -0.4295758 1.6914498 -4.3845515 -2.560407 4.6213055 6.1586266 -2.4056604 -3.287264 -1.3126284 0.70744693 -5.773526 -0.14934844 4.2681017 2.5668402 -6.1017847 3.3531957 2.765057 2.5050054 1.9412432 5.856102 0.95857966 -1.7792192 3.43449 -1.0487897 6.630397 0.8181373 2.7090473 2.8600712 -2.0006878 1.2442358 2.2769215 7.661252 -1.3218668 -1.3323158 3.6508148 -0.12633216 1.695294 1.860052 -2.5899096 0.7043021 -1.1347493 -8.922756 2.7505958 -1.328863 -0.23140433 -0.33166692 3.7798662 1.2145095 2.1793497 0.8466203 -4.730776 4.0848813 -7.2935963 0.81624347 -1.3182366 2.686375 0.09686923 3.547011 2.0136821 2.1679096 -1.0847121 -3.8595145 1.1066487 0.39232135 4.791152 -1.2765704 -4.9813476 -6.97356 0.07544599 3.1211047 -4.101541 -0.22226469 -1.7454343 -1.4763958 0.6792201 0.85268545 -4.230734 -0.5546479 2.2454271 -0.51335454 -2.1002245 0.48328653 1.7512063 2.2013385 3.569699 -3.0508633 -1.6667507 -2.2598703 -2.7008383 -4.301721 -1.2931824 1.468014 1.308075 0.41764164 0.7652261 0.073675945 3.0105667 -2.7041593 -0.97499 -2.8699343 2.196451 4.0950785 4.530047 3.6899223 -0.9521444 2.0811472 0.2433021 -0.14014019 -8.138419 2.3636572 -2.6938033 1.6573414 3.8314538 -1.4380788 -4.737528 -0.2781491 8.733875 3.968481 7.04088 -0.3953416 9.672548 0.5278832 -1.5502075 -8.710026 2.875395 0.30298945 2.7335408 5.1002417	Juvenile hormone III skipped bisepoxide is a juvenile hormone that is methyl farnesoate in which the 2,3 and 10,11-double bonds have been epoxidised. Found in the stink bug, Plautia stali. It has a role as an animal metabolite. It is a juvenile hormone, a fatty acid methyl ester and an epoxide. It derives from a methyl farnesoate.
7518	-1.0857885 2.7172027 -0.53834045 -1.9428561 1.4940481 -3.1070905 -3.0083323 1.3878908 -3.3813176 1.3291509 2.3525703 -1.2744167 0.6811438 1.3056974 2.0404215 -1.3731863 0.3941976 -0.10479982 -3.0346997 2.0286653 -2.4809752 -0.12142882 0.037255548 -2.4203176 0.4378275 -0.397858 0.08420497 1.6579144 -0.43333596 -2.6323824 -1.1171856 -0.50178593 0.6643758 0.92151135 -0.3715992 2.5203633 1.3730431 1.1169902 0.44483608 0.7233702 -1.8912469 0.9984939 0.84464705 -0.4920428 -1.5922906 -0.74076504 3.2532341 -1.3860258 -1.1315725 1.4044461 3.1646118 0.6131156 1.1783043 0.71199065 -1.2641271 -0.96359104 -0.38892376 -1.1494154 -2.9014504 0.21527289 0.91167223 0.43876225 0.9209281 -0.08246353 -0.71855634 1.803088 -0.7842075 0.0073149726 -1.6656592 0.7206208 -0.10260615 1.7004433 -1.6356926 1.0218713 -1.1693273 -0.19318992 -1.4610995 1.2550776 1.3061553 2.5249524 0.6146591 -1.4407653 -0.13836011 0.71143895 -1.343554 -1.513771 0.7615181 -1.377147 2.566352 0.24942419 -0.44118962 -3.060973 -0.37115988 1.4219692 1.0312268 0.5590043 -0.55688596 -0.37244403 -3.3672824 0.2010265 -1.6551393 -0.6136353 -1.5968794 -0.97860205 1.2375358 -0.0053385347 -0.16962546 -1.8231562 1.0368651 0.5576192 -2.003616 -2.3460066 -1.7075076 -1.1544865 1.9521323 -2.1731243 1.7446456 1.3620033 -0.36332515 2.3490174 0.28761306 -0.7740831 -1.7755117 -0.7514174 3.7680252 -2.2662113 1.4804213 2.254698 0.16518524 -0.0697745 2.2757077 0.35953024 -2.6988535 1.0598834 1.4164448 0.87287176 -2.0788803 -3.8007593 0.036951452 1.5583165 -0.56061536 -0.21552445 0.73198783 1.7130632 4.86838 -2.5498886 -0.5755369 0.7791419 -2.4007494 0.59064615 4.6150866 -2.901018 -4.4190254 1.2809248 -0.65106267 -0.6575599 0.8286437 -0.8763794 0.5875466 -3.4044404 -0.50049305 -0.71710634 -2.3046277 -0.6167384 2.5038025 -0.88189787 4.586404 1.6092016 -1.1407207 -1.9530113 -0.7383725 -1.4579151 2.7880197 -0.39596713 2.4032848 -1.9677508 2.4593935 0.18726945 -3.8316727 -0.8830143 4.0817776 -0.3205387 -2.0934734 0.22544315 1.7677771 0.9603993 -3.0875754 0.69052666 -1.3097739 0.20424064 3.6167848 -1.2038376 -0.36789823 -1.7293105 -2.6154962 -0.76910615 1.3910869 -0.041112524 0.08058959 -0.64434004 0.5289408 -4.6841125 0.85046804 1.2922013 -0.053649455 0.38870734 0.7868143 -0.6179653 2.9422302 1.5632768 -0.60710627 3.972902 0.44720614 1.4757385 2.3505266 0.24793097 -1.9835838 1.315452 -0.4292075 -1.6902983 1.2696102 -3.1691844 -2.515968 -1.3787926 -2.610855 0.8546757 3.1152258 -0.7725921 0.41973233 -0.9223916 -0.3374141 3.6563783 0.58698815 -0.5147317 -1.0939839 -0.19018076 -2.0696208 0.17847249 0.94474316 -0.6300328 0.15202105 -1.6267775 -1.0229384 -0.112375095 -0.34310815 -0.8364371 1.4698699 -0.9560813 -2.0796456 2.2521305 0.5895688 3.212625 2.3752995 -0.36863333 -2.2221992 -0.15992752 1.8663312 -1.8067223 0.30740854 -2.1299405 -0.7904939 -0.82866526 -2.3878605 1.30526 -2.5469747 -0.83627784 -0.73837346 1.447215 0.85593075 2.2693124 1.054945 -0.46371436 1.3196989 3.0971763 4.025418 -2.2548945 1.571581 2.4725535 0.7785378 -0.09496912 -2.7964025 -3.306878 -1.7016227 3.260192 1.968693 -0.5288907 2.4134648 -0.66961384 1.6120044 -0.7067834 1.5460571 0.36080518 2.1929772 -1.0081244 0.8749861 -1.4369195 0.12797228 0.6277983 0.5906184 1.2785406	N-phenylhydroxylamine is an N-substituted amine that is a derivative of aniline in which one of the amino hydrogen atoms is replaced with a hydroxy substituent.
71728341	2.4047608 15.561554 2.9619656 -4.9511194 -8.356533 -36.54818 -2.933945 -1.5876672 22.93729 15.214388 12.0095415 -18.846485 -19.258547 30.186548 15.194113 -6.9705944 21.993446 -15.580129 -52.842762 25.070185 -18.064814 -38.22751 -25.064568 -6.415293 -27.18565 5.4291296 -0.36805284 29.352797 0.17903507 -17.073956 6.579804 -2.745544 0.39598835 23.8507 41.79435 0.4061377 -10.404979 22.535965 -7.3147907 -2.450276 -24.453266 10.053391 12.379942 -4.532926 -7.5173116 -4.7813087 2.5823495 6.5923758 -5.186186 38.358906 20.308165 -12.90565 22.673368 3.886828 24.493624 15.165861 -9.305756 22.611794 -11.0275135 -4.7434754 15.7863655 -23.078354 -4.4529514 27.834352 -14.914588 -6.065129 12.843649 14.24104 2.456387 -16.084486 -8.865593 6.2325416 -24.72006 6.2632813 5.250688 -16.13727 -29.08142 35.378986 6.7310553 15.874071 -17.001398 -12.265702 -7.0812364 15.12381 10.122121 -12.837829 15.153115 -1.3120704 29.180676 -10.2628975 3.0281231 -4.3684545 -7.5745373 4.186556 -4.677971 2.0013387 14.895244 9.113073 -5.8728614 -8.455747 14.131397 -14.76959 -28.993507 1.6334522 23.52319 13.818249 -8.815297 -12.919918 -4.0812254 17.58878 -24.814703 14.817297 8.744305 -5.6186647 32.909607 -17.663828 -6.973394 4.366695 22.512125 24.69133 21.089207 9.966775 -24.455736 -9.561941 21.031633 -47.314503 38.19179 15.702106 -24.227707 20.255302 3.6162372 3.6367748 -28.835278 27.330584 43.477978 13.859235 15.869289 -1.6337938 33.441063 29.818123 -22.188612 -0.68805516 3.666164 8.263992 37.316055 -19.873964 -21.184183 29.974089 -23.001738 0.21223743 9.104074 1.2978774 -22.834087 7.741142 4.79914 9.272299 32.925087 19.927979 36.798733 -12.163334 -31.844551 5.3019814 -18.714529 -3.188016 -3.7995245 -3.6526253 57.683468 14.557486 -27.305141 -5.860083 17.939743 28.461735 11.7339115 -2.7767997 -9.665298 -3.1939094 18.229546 27.646122 -8.770321 -2.4072108 -22.372034 12.201176 -27.108171 -1.4812949 8.505573 -4.136598 -3.6874936 -5.325989 10.546195 2.459667 17.826305 16.712616 8.102399 4.3087373 9.285355 7.462881 14.528515 -1.2144252 4.7044177 7.41829 3.74978 -1.3132037 16.99508 34.938198 14.333092 5.353786 3.0690947 0.4675063 4.533298 21.004984 2.0034375 -6.5790668 -21.306292 -15.998871 -5.401744 13.821422 -1.0202757 -0.93552494 6.2498846 -5.9596634 1.792445 -13.511054 -6.8158364 14.338666 -7.4655795 -27.393461 -16.732409 8.222425 11.098871 14.155113 2.916315 10.696495 10.634457 -1.5229478 0.6264714 3.4342585 22.688034 -0.7040889 -26.571722 -22.035244 -11.751661 -3.5708237 -8.717876 1.2183703 7.2740693 2.0697827 3.2685719 -5.601247 -10.952522 -13.09914 7.0843782 7.7709575 -11.164883 11.620163 7.836684 22.008818 5.217626 -27.394249 -5.3968387 8.516764 -20.348867 -7.151241 -1.9491303 0.8674495 -0.57996744 -13.752605 11.773914 7.2692256 19.898252 -4.315002 5.7376223 -5.9376316 -4.484575 15.887695 37.12262 18.381754 -1.875555 -5.850033 9.073672 1.1714453 -13.982018 -11.030817 -1.3119221 8.13386 20.080719 -21.359535 -23.145998 -6.870086 32.274124 11.1794405 14.736061 -11.103854 47.05649 -2.924584 0.15879571 -39.074444 -3.4508326 -10.603721 16.609625 14.139831	Holothurin A4 is an organic sodium salt that is a monosodium salt of holothurin A4 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A4(1-).
4679	-4.786256 6.8164873 -2.5033689 -1.6395481 3.4167857 -6.068204 -10.091795 -0.6601867 -2.8727045 1.3693956 8.87517 -10.464857 0.7091993 16.046064 4.2243257 -0.8994425 2.1190841 -0.1377919 -14.620593 9.386022 -7.791702 0.004315093 0.54495 -7.2579665 -6.2765827 0.4255516 -2.2989979 8.442749 -1.3535565 -1.7178352 1.3457394 0.7587368 4.9159374 8.265497 1.9835067 3.4684439 3.0606623 3.6849556 1.7563049 -3.6994052 0.087322906 2.4711115 -4.8657346 -5.1860156 -1.5672376 -8.3635435 7.6536903 -6.784047 2.5952494 3.6220043 6.71781 -0.09537995 4.468948 3.8528972 0.93066347 0.24003196 -1.3716035 -4.368591 -7.3449006 -3.4411144 -3.554563 -1.2246209 -0.9634898 4.452431 -0.59680265 -1.7283316 -0.6284819 0.1366049 1.1301887 4.833331 -0.012562081 2.5785894 -3.4886053 0.45446032 -5.0427656 -0.141976 -6.4085507 8.751967 8.496366 8.068082 2.301616 -3.9160697 1.5095768 0.61927617 -0.9359556 -1.4568218 0.28430006 -0.37362617 11.069267 -2.4146667 -8.046849 -8.081379 1.6816437 -0.5882718 1.846556 2.2207074 3.372089 -1.1427538 -2.5073736 2.3259175 1.46646 -5.670848 -5.395465 -3.2593079 1.5057373 3.5927818 3.4099646 -3.8223896 0.7364342 5.4611855 -3.8320007 -3.1248157 -5.90195 -3.097141 6.016313 -4.4553127 2.2100444 1.6563045 3.135638 4.0709 6.9717026 -3.0551438 -9.2118635 -2.2535493 8.276597 -7.6719813 12.408444 4.690153 -2.740467 3.1931267 6.444037 -1.6937308 -10.285456 4.0804825 11.192614 4.5774198 -0.2946176 -4.6156497 3.8249824 5.642761 -4.337211 -0.56446147 0.5432954 7.1094565 10.6496525 -8.918797 -1.9735056 2.7682505 -9.194375 2.8700955 6.558808 -2.4305022 -14.287382 3.264662 -3.0155258 -0.110631645 6.3784947 2.4605057 3.5382526 -8.741776 -1.7607899 0.5233017 -4.8200793 -3.2341542 7.747016 -6.6333823 10.732778 5.0812035 -0.8165029 -1.7501225 -0.43956435 -2.5331962 8.544186 -3.0680254 6.5426426 -5.6060557 5.918318 -0.5960478 -3.176211 0.124416396 6.717244 1.5771319 -1.9249234 -4.860035 10.167638 -2.3281727 -8.998307 4.023619 3.3043818 1.4358982 11.946646 -0.23532218 -1.362164 -5.7048345 -4.379974 -2.229444 0.43927416 -4.138609 0.1829389 -1.8207756 3.966201 -5.347763 3.5847857 2.8896105 -0.30778804 2.0968964 -4.2568774 -1.1692009 8.369317 4.877806 -4.4009266 9.429178 4.192877 5.1020255 7.578493 6.332031 -2.0282354 8.354632 -3.3848515 -2.2313094 4.150536 -14.959636 -7.8643703 -3.4716265 -10.255947 -2.201269 8.430671 -6.637877 3.081947 -2.6453073 0.42783007 12.961235 1.1664397 -7.1257825 0.92248833 3.865415 -0.4630166 2.242945 2.221186 0.9236441 2.4027653 -6.0961623 -2.3642614 -0.9712075 0.7861584 -1.7826543 5.6656294 0.315629 -3.7392464 2.10177 -0.4514089 5.9675055 9.249197 1.0165881 -7.2862835 1.1884177 3.0597074 -9.0503845 1.6380116 -5.3939137 -2.301097 -3.2330468 -6.393392 5.2647443 -5.7513165 0.53630805 -3.001448 1.5210875 0.5885075 3.9688704 2.5613382 -1.8236041 3.2995176 6.9437623 15.243069 -5.6696525 6.32958 3.7085052 2.5976827 -3.0928895 -8.66201 -7.3355527 -9.348816 8.505953 6.9476786 -2.4900484 4.0166245 -2.5974436 3.2388117 -3.8955164 3.7928743 2.323423 8.286616 -6.1833477 2.6015277 -4.9191613 -1.6280475 4.837272 1.3410498 4.743148	Pantoprazole is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a difluoromethoxy group at position 5 and a [(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl group at position 2. It has a role as an anti-ulcer drug, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, a xenobiotic and an environmental contaminant. It is a member of benzimidazoles, a member of pyridines, an aromatic ether, an organofluorine compound and a sulfoxide. It is a conjugate acid of a pantoprazole(1-).
529	0.7800764 4.0507793 -0.6096029 -0.2122064 0.23025647 -4.336255 1.0793612 2.3213775 0.6734968 1.8080212 1.9851457 -2.427799 -0.4386087 1.3261838 0.10195184 -0.6725711 1.8128692 -0.039803278 -5.1812086 3.6586096 -2.2720056 -3.4314382 -3.050976 -1.6678791 -2.7679596 0.48121753 0.028633043 2.4930954 -1.6590174 -2.034244 -1.4589484 0.6228591 1.2718242 2.4271927 2.566546 2.5558333 0.47466466 3.2071786 -0.45435748 0.74101126 -2.5737557 2.0400937 -0.8613007 -1.5953002 -3.6104703 0.8850248 1.708321 -0.61987567 -0.6032468 0.5850649 2.693975 0.18331246 1.3255967 2.3750198 2.7168822 -0.6280661 -0.48592922 -0.23606187 -1.8851223 -2.4830616 0.85188615 -2.4398656 2.5223749 3.9236104 -1.3445848 1.0099435 0.33922526 -0.014836699 1.9200987 0.7455603 0.9626702 2.3832128 -3.3243525 1.2633616 0.45767993 -0.12606037 -2.9294 1.9003611 0.17196935 1.2527086 -0.30235755 -2.221406 -0.93241125 0.37693486 -0.77265996 -0.83821714 1.7548785 1.5254009 2.8067596 -1.0532725 -1.4045491 -0.074481696 1.5022311 0.6327829 -0.89596367 1.0136852 3.1084936 -1.5529486 1.2931383 -0.24164256 2.4744866 1.1274493 -3.1811097 -1.9131274 -1.6054347 -1.0797195 -0.58679575 -0.43630898 1.2681427 2.8651068 -1.9349986 -1.2519292 -1.4290174 -0.19837193 1.6139793 -0.7303835 -0.014616489 0.13606815 0.43121704 1.541812 1.897979 0.599907 -5.2752523 0.109183535 0.6465822 -1.9973948 3.5920444 2.9278324 -0.82654023 2.3411682 2.0106862 1.2151715 -2.9973369 2.7238157 4.5232005 0.0131096095 2.895785 0.5404487 5.4934425 1.930592 -0.20901777 0.17031091 -0.8795501 1.8446022 4.40078 -4.5729365 -1.7405124 4.3144307 -2.6527128 1.8335055 2.723653 0.03247395 -4.1250987 -0.35036957 -0.3414722 2.102848 4.2709904 3.8352554 4.10902 -1.2389351 -3.4270334 0.65760094 -3.6381903 -0.8480724 0.3097856 -2.4285362 5.8178053 0.9324502 -2.8187184 -0.014584132 1.9464207 2.6141229 3.0260963 -0.5322835 -0.86156124 -0.783774 5.10548 2.0526295 0.7621784 -0.3161334 0.011653423 -0.7310055 -2.3147192 0.13771802 2.7924523 1.0412008 0.65068734 -0.796706 0.13304523 -0.100547284 2.7432208 2.867804 1.9557824 -1.6296258 -0.8384366 1.7996247 2.6706872 0.363691 -1.8790855 -1.1927387 -3.8652391 -1.0558059 2.4711807 2.5828738 0.9465311 0.9783746 0.32679367 1.0187917 1.8415239 3.327504 0.97527856 0.48441225 -0.501912 -1.0551283 1.4924234 0.062912285 -2.1082237 0.94211507 4.0929646 0.07025969 -2.38994 0.17531246 -1.4321945 2.5933046 -2.009675 -1.5952778 -1.2903502 1.7072423 -1.2091392 -0.31534258 0.58293295 1.6013 -1.8047341 0.2869717 -1.3016757 -0.28268453 2.4698424 -1.0665858 -2.0584328 -1.1835054 0.25404316 0.66307724 -0.65053463 0.01945424 2.4358585 -1.7631934 -0.97873807 -0.56029797 0.39950943 -0.79803 2.0386233 0.18664537 -0.8267088 -0.08456318 -0.2174059 0.35943145 0.3239716 -2.8278701 -0.70676225 -0.010487109 -0.23660493 -1.8963464 -0.05949032 -0.37470508 1.0971515 -0.77436125 1.9541715 -1.608458 0.096569926 -2.3555672 -0.40954626 1.8626633 2.5129883 -1.8723974 3.2824364 2.9806 -1.8188748 -4.008444 -0.7255837 0.30909175 0.5641173 -1.4769077 -1.2732506 -0.6473352 1.0637317 -2.9205008 1.3847165 -0.5056224 1.64171 -0.75726634 2.4528441 -2.8498368 1.9069946 -1.5480053 -0.060883053 -1.752721 -1.7061841 1.2930486 3.1548543 2.8222985	2-phosphoglycolic acid is the O-phospho derivative of glycolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a glycolic acid. It is a conjugate acid of a 2-phosphonatoglycolate(3-) and a 2-phosphoglycolate.
86583455	4.7032595 9.400473 1.7341913 -9.174976 -0.9652837 -7.965408 -6.7678847 4.494894 -13.289881 9.218738 15.565487 -11.463706 5.8145485 -0.37392128 0.72398394 -4.7504616 3.7273462 9.438214 -16.325596 2.0259402 -3.4748597 -3.5788035 1.311358 -16.781355 -6.6952615 9.775525 2.5584788 15.42297 -8.167261 -7.8667912 0.8591515 -8.090287 -4.179707 6.9637947 17.094694 11.445225 -3.2614288 16.455135 -1.9741199 10.286972 1.4483782 -15.353005 -2.8522851 -2.339418 -13.49017 3.4940364 -1.8833853 3.6608086 -3.9846041 8.009729 12.09307 8.781019 10.312268 9.1669855 5.2767463 -9.824697 -1.0139921 1.0687203 1.9070268 -6.0336294 -1.0531621 -16.036375 -0.25110316 19.649055 6.4839945 2.3078032 1.7725202 -1.1125748 5.8382297 -11.834176 4.8047013 -3.8040657 -6.084687 5.0530214 -2.274658 4.3688445 -2.9762852 11.785796 5.5712104 3.3140247 -8.445837 0.28001517 4.0402684 15.214003 3.5375514 -2.2357779 -0.050435543 1.2057514 17.528244 -11.596191 4.1024003 5.8836355 11.648394 -3.99069 -1.7524778 -1.4725792 -0.92859805 0.47552675 3.620814 8.918298 7.3527927 4.564552 -8.503219 -2.4013937 -12.141533 8.938888 -0.83726364 3.7010996 7.026165 11.790545 -7.370992 4.2972636 -15.287551 -5.766989 -0.8314739 1.2615174 -9.231468 10.79072 10.690355 15.155934 20.394423 3.4638305 0.12206088 0.41152596 11.431167 -26.276348 12.674123 20.11394 -5.700729 13.305942 16.64589 -11.539743 -6.6035414 4.4179516 12.315323 -6.2948155 5.8063664 1.1073242 18.684422 3.0320077 -6.957428 1.2134275 4.014244 7.3772855 14.930366 -23.704298 -7.016593 15.328553 -11.804106 -0.45132703 0.23339118 -2.9114277 -13.682437 4.3005652 -4.8857884 4.19224 3.3534567 13.739038 21.293331 -2.7992368 -15.317775 7.6519046 -3.7158804 -8.930565 13.650898 2.580392 5.339322 15.343364 -5.297284 9.332872 1.5340178 12.335297 -1.3466799 3.9696672 -1.543652 2.2116454 19.684172 5.680148 -14.987113 -13.018413 1.1155486 3.0980725 -7.6501694 0.8241414 12.145928 5.3481255 -5.140532 -2.2889154 8.494137 12.19048 3.1004086 17.671942 -0.6364142 -3.05269 2.908866 7.4282026 6.5308084 8.005683 9.043932 3.408426 -3.8279686 2.2825477 4.0273557 0.3935067 5.1221204 -10.140818 1.2827338 -5.2663484 3.646602 -2.4524531 -5.6441393 2.4301858 10.525644 -14.472532 4.6227803 -5.0311594 -2.8842316 -8.623044 11.150609 -7.6083283 -6.766166 13.889021 -8.978638 6.122073 -26.751062 6.801193 -12.12084 -1.8463684 -8.562518 10.659635 5.5499225 3.2766504 -3.8573103 -7.2723927 3.3752646 -0.19567847 15.695384 -2.7424312 -11.022206 -5.937937 -4.099459 -3.319337 3.880567 -3.1115453 1.58935 7.260881 -1.4894744 -1.5933735 -7.099215 17.53251 12.460765 1.2308241 -2.1742325 4.5594597 4.706267 -7.7143745 13.200552 -7.4080973 -12.826369 -7.134873 5.296689 -7.8297815 -4.6856575 -6.747795 4.908738 2.1501346 8.736859 -8.27706 13.289266 -4.594472 -7.83446 -4.4391484 -1.1296769 3.9390519 -1.8162631 19.26721 -3.5538187 -0.33718833 12.308805 -7.9853773 -10.7165575 5.8975134 -5.6041503 1.3540336 12.642056 10.6756935 2.2681632 -5.4124985 10.398447 11.703176 8.614578 2.1847718 8.233878 -1.5957409 5.8227572 -4.9235096 6.066694 0.2949085 3.2541544 3.992845	(14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid is an ultra-long-chain fatty acid that is (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoate.
98192	-3.120664 5.9206405 -0.5223551 -5.5910873 1.0282412 -10.113223 -6.775673 3.660498 -5.6428576 2.7553155 6.7845573 -5.559157 1.7355505 4.5064263 4.588174 -3.256626 1.2168984 0.05599186 -9.12542 4.6732154 -6.3975697 -2.312584 -0.36620915 -7.062959 0.52638 -1.7613811 -0.23953259 7.497332 -2.9427974 -6.4106483 -1.6075381 -3.169616 2.541234 2.3661237 -1.3139644 4.71995 2.962672 2.5151007 1.2793416 2.6955147 -3.264924 4.0044203 2.542761 -4.4478545 -4.194068 -3.9101582 7.6841636 -2.5787566 -1.8351752 4.5870953 8.610685 0.94488686 2.7559996 3.30791 -0.07532969 -2.1575828 -2.677713 -4.354708 -5.5433316 0.8137203 -1.6381584 0.22524084 0.616208 1.9410388 -3.4822154 4.856717 -0.42037758 -1.0100493 -0.4623203 3.1990736 -0.27780443 4.8725085 -4.4141717 2.404241 -3.6624994 -0.82120216 -6.0149603 5.156795 4.159603 7.84331 -0.26041 -3.5174575 1.0223919 0.14249635 -0.8286244 -2.7577085 2.5953753 -2.030885 7.7781034 -0.8999953 -1.3084936 -6.970633 -1.2590312 3.18705 0.7500516 0.43561572 0.7153305 -0.27611008 -8.386586 -0.4059114 -2.874692 -2.3506248 -5.00444 -4.043031 2.6445746 0.029418416 -0.5075398 -6.9737635 2.0836372 2.9190214 -3.422267 -6.360732 -6.536828 -1.1844487 6.219525 -4.3291893 4.88516 3.1455116 1.2922541 5.7614384 0.5975238 -0.8178153 -4.863157 -1.754123 10.2037525 -8.780698 6.2493587 9.467536 1.0237057 0.71529746 7.67503 2.3523893 -9.422889 3.7998958 6.5294137 3.3620996 -4.9084015 -6.9172854 2.7749937 4.3212876 -2.6451359 -0.78606147 -0.2278775 6.0411997 13.125975 -9.125272 -0.07566625 1.2283182 -7.486625 2.0477202 10.614847 -6.2214527 -13.289053 2.9194002 -1.8630338 0.04292809 3.795333 -0.3368032 3.4848046 -8.828304 -4.4376054 -1.0173179 -4.6428213 -4.8669443 5.7583485 -4.0406733 12.539718 5.1767616 -5.264055 -3.3063717 -0.42480022 -0.109739095 6.1485577 0.8687221 3.8745265 -6.2940717 8.418905 2.495572 -10.366224 -4.991476 10.338683 0.014920816 -7.210269 0.96376497 4.8873134 2.4255948 -9.33918 3.689096 -2.59201 1.4548209 9.584205 -1.2566382 0.43020552 -4.5550437 -5.7969894 -3.0124815 4.6485763 1.706258 -0.9900647 -1.2259959 -0.6387304 -11.612927 2.132051 4.2278395 0.24233788 0.47237784 2.6544123 -0.45952958 7.637915 5.1490984 -1.1204946 6.5082564 1.6224438 1.2498823 5.3700304 3.7064342 -5.8310676 3.0039096 0.7506178 -2.5579946 3.1303627 -7.2335176 -8.56142 -3.438376 -9.391727 2.0697913 6.6361957 -0.24838203 -0.78858364 -1.1522783 2.6426892 10.338343 -0.045178473 -3.756397 -2.1631184 1.2361734 -2.40289 0.37661052 0.5949893 -0.30286372 1.5525492 -3.4313006 -2.5181825 -1.3594183 -1.0523782 -4.137151 2.914884 -0.75035805 -7.2567115 3.7633958 2.2356145 7.793172 4.741819 -1.2603778 -6.0928583 0.50341904 5.2476 -4.12976 1.394143 -6.117718 -1.0565288 -4.077736 -5.8962646 3.0359445 -6.284567 -0.95844936 -3.4019437 2.6956663 2.667791 3.7548196 1.7283474 -2.6761966 2.7393093 10.321521 12.503879 -5.639646 3.0742261 6.2111926 0.00073960423 -0.47380206 -8.981793 -7.9396577 -5.3602653 8.8580475 5.463119 -2.6252856 6.528916 -1.4820269 5.9673905 -0.9943278 5.6649585 1.6223998 7.4201784 -3.666061 1.6601195 -5.748243 1.0390637 0.15744069 1.9367217 4.567617	Beta-naphthyl N-acetylphenylalaninate is an alpha-amino acid ester obtained by the fromal condensation of N-acetylphenylalanine with 2-naphthol. It is an alpha-amino acid ester and a phenylalanine derivative. It derives from a 2-naphthol.
24755496	1.8430161 3.1719913 2.2028902 -3.9939828 -4.348201 -7.829613 -1.2382803 2.170556 -1.5599695 1.9401138 4.40556 -4.995569 -0.5085788 -1.7609453 -2.6608124 -3.1572406 -2.3793259 -0.30132833 -3.7564735 1.900809 -7.1635566 -5.445409 -3.3860095 -5.278802 -2.0613134 3.4605765 2.6554375 2.6102839 -1.4060309 -5.144517 -3.102147 -6.4712977 0.361642 3.5343795 3.03667 2.2049892 -0.800211 3.7875063 -0.5777581 9.138669 -4.0928698 -2.3629463 0.4104855 -0.03863359 -2.9779618 2.9899566 0.46600664 0.1328435 -4.024904 1.4940181 6.376718 1.0513767 2.1808352 4.1648145 4.178747 0.557491 2.867306 -0.3875878 -2.3860097 0.12313303 0.50785106 -2.65086 0.7236548 1.7118509 -1.6133829 1.4728025 3.5979786 0.59917486 1.278739 -1.4794397 3.2351754 3.946744 -4.4698734 -2.185953 -5.091611 -2.085722 -3.1554234 -1.299332 -0.36931565 3.1081924 -3.1653247 -5.5501423 -2.531724 1.1124928 1.4174595 -3.067905 -1.4265525 6.2356186 0.6771897 2.3055 -1.2141209 0.20424443 -1.5434735 2.104018 -2.7340581 3.486489 1.1969098 -1.1011423 -3.103983 -0.0009754598 3.2651944 -0.89961106 -3.7594845 -3.4525356 -3.5101354 -1.8722212 -2.3018293 -0.5337807 -0.05733659 2.2417293 -1.7576787 -2.476762 -2.693061 0.638813 3.6898222 -0.48830253 2.0250995 0.06657004 3.0572581 2.465566 5.062283 -1.945667 -3.7528858 -2.151613 -0.20251034 -2.4528837 4.7832766 6.7047787 -0.5489522 -0.76540077 4.2616477 -0.20332056 -4.131893 1.3810413 3.6680372 0.987653 1.298701 -1.3151667 8.139392 -1.5132134 -0.86931324 -0.8978225 0.74708694 5.561082 6.052224 -5.354634 0.16479349 2.6907008 1.7085841 0.5944153 -0.31219137 0.91285676 -5.610123 -2.0249043 1.956731 0.54404837 5.820504 1.4983392 2.5885146 0.72621036 -6.28181 2.360269 -0.6893568 -4.8131323 1.130461 -6.458449 5.054797 2.2331495 -3.932919 2.487911 -0.80838615 3.137603 0.8610901 0.76345897 0.53391117 -1.1826563 5.4769087 4.796657 -1.3156191 -7.278193 4.868062 -0.52903444 -4.467554 1.7173057 1.4202077 -1.0824487 -3.4648771 1.807932 2.509226 3.9018536 5.7072477 6.85742 0.81015986 -0.6864009 -4.454745 1.3790421 2.755981 1.9461389 -0.6875576 -2.9406285 -4.5642176 0.14023882 2.4854996 4.5851474 -0.00076123327 -1.728696 2.6239185 1.6501949 3.6978834 2.807273 -0.44725156 -1.1186221 -0.6425427 0.5774597 3.4610186 -0.22378594 -5.2067595 -2.6450796 2.1702058 0.78373414 0.38358983 0.78806245 -3.650746 2.1903124 -6.942735 -1.2396309 0.009649679 0.9188677 -4.0067134 1.9927543 0.21547022 3.53162 -3.6761315 -1.1102977 3.0133224 -1.4295586 4.117968 -1.8821532 -0.62405086 0.5194547 2.6055279 -0.5880692 -1.7111881 -1.0544763 3.791423 -2.4112654 0.0941678 2.5904853 -2.9176054 0.27520353 5.305619 2.6285942 -1.4364823 3.5588741 -1.8501886 -0.27548245 3.6729236 -2.7822099 1.0372803 -1.0205617 3.1727605 -3.4840558 1.5450815 -0.56975424 -0.4658811 2.5551555 0.9956535 -0.16497117 5.0148463 -3.1269603 -0.09205848 0.95780015 4.425477 5.8830023 5.488367 1.8378516 3.1136067 -2.053507 -3.4634666 -1.5183957 -2.2993832 -0.7889826 -2.235088 -1.4691024 5.2404947 -0.3994764 0.36664438 -0.7517351 2.0240278 -0.016409129 9.499725 1.2751665 3.6121476 -4.994228 -1.4811316 -4.559392 -2.7247155 0.3319645 6.7084985 1.3075819	Homoisocitrate(1-) is a tricarboxylic acid monoanion. It is a conjugate base of a homoisocitric acid. It is a conjugate acid of a homoisocitrate(2-).
552086	1.951516 0.67050594 -0.9594305 -0.16049327 -5.463604 0.9770978 -1.376817 0.0746819 -1.2637668 3.2198055 5.1544776 -0.8687494 0.47886717 2.8069873 0.28676596 0.6807401 5.83988 -0.0432283 -7.781934 3.1321301 -7.1921344 -2.8295414 -1.9759451 -3.5149646 -7.297573 -0.42447865 -2.1734884 8.67124 0.76180583 -1.693711 -0.04927893 -0.82064974 5.177511 7.1923327 5.521062 1.5328726 3.3920164 1.2841356 -0.83170795 0.19612941 -4.1453333 -3.487824 2.0955803 -3.44905 -1.8417519 -1.6997336 5.886566 -4.987672 -2.957202 1.4221724 4.165139 -0.41390598 5.031799 1.1045678 3.7415717 7.1308427 -1.5089912 0.13286006 -2.4929302 -2.130346 2.8588228 -3.926507 2.4022815 7.426557 0.47377026 0.14102024 3.9268265 0.8785272 2.8074682 -0.46959943 -1.9295386 4.789049 -3.167946 1.2232195 -0.013000779 0.74815017 -0.42941284 4.699692 4.208038 0.7549428 -2.5651112 -0.052051056 1.7655134 2.6227927 0.74931353 -4.626972 2.828022 0.6704605 8.091509 -0.7134721 0.06663303 -3.6831248 0.9657475 0.5783943 -3.987908 4.407117 0.5538573 0.6812992 0.5879317 1.5105157 5.8685184 0.20527744 -1.0528882 -2.3316555 0.890151 0.4056189 -1.224979 3.4389274 0.8457753 7.21194 -3.5042336 -2.680476 -2.711054 -2.4429197 -0.43064743 0.45789436 -1.9566407 -0.043494858 2.1080306 2.42978 0.054042578 -1.8924224 -3.5790873 -1.1683469 -0.41093522 -5.3178062 4.7511544 3.8121557 -0.81796026 4.2278266 2.1243627 -5.1111784 -7.3893456 5.00947 3.3404002 1.0698471 3.03478 0.59319067 4.59861 -1.043776 -0.9321582 0.8394717 2.7259774 3.484989 4.494216 -6.919679 -4.3715286 7.789382 -4.258346 -0.9531204 -0.67557615 -3.3204725 -2.3567994 2.9699142 -0.13125782 1.3727591 2.917488 2.5418098 0.050025612 -0.28762257 0.24398848 -0.7228725 -5.399243 -2.0608191 -3.5401275 -2.2574487 8.6926365 5.816901 -3.2304869 -1.0672574 0.29494435 3.8560085 1.7457422 -2.9831853 1.8893337 -4.7175097 4.6610975 0.3889909 -2.5769453 0.14292017 1.5362138 -0.16574186 -1.2203588 -0.20255467 2.2759044 2.258163 -2.039529 1.8791978 1.3027906 -0.73396593 4.4404936 3.1538446 1.2604985 -1.6728743 2.3215568 2.368619 2.455138 -3.8386889 0.94769645 1.1422892 -0.17753918 -0.7702664 4.348379 2.9357822 1.198297 0.100957096 -1.489333 -2.7284153 -0.46936736 0.42604393 -0.2678877 1.6836113 1.1014544 -0.079946384 3.4835925 2.1453073 -1.1608908 1.8434322 0.33417624 4.4317603 5.226672 -5.808418 -1.4220078 -0.5833022 -4.213691 -2.018655 -1.2344233 -4.420844 2.2835593 -0.071878746 3.056545 3.2978208 3.1659424 2.2509098 1.8848305 0.87211233 0.818718 2.980372 -2.0565164 0.67195123 1.3621885 -3.8888993 -1.321713 1.7451977 -0.662403 0.67499113 3.0173593 -0.65127563 -7.3296885 -2.5122466 1.4677038 4.218377 6.976668 2.2729719 -2.7080572 0.4825282 1.9238971 -3.336848 -0.039496906 -0.5028155 -1.8915216 3.3138275 -1.0587851 -1.4193122 -0.7484774 -3.8551884 0.99913543 -0.87623036 3.9452746 0.8440487 -1.2194945 -2.4153118 1.5172137 1.423754 9.035832 -3.9123814 -0.5386596 1.9603391 -4.0938964 -1.1982607 -6.049301 -2.5876217 -7.306494 2.96019 3.2414134 -1.855624 -5.313089 -2.8170526 1.9733927 1.9554707 3.9712558 0.69658655 4.86145 -5.6338716 3.1636982 -3.999501 0.453001 6.61773 0.44663155 -0.6522884	2-(4-bromo-6,6,6-trichloro-2-methyl-2-hexanyl)-1,3-dioxolane is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 4-bromo-6,6,6-trichloro-2-methyl-2-hexanyl group. It is a dioxolane, a cyclic acetal, an organobromine compound and an organochlorine compound. It derives from a hydride of a 1,3-dioxolane.
5288347	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Beta-D-Gal-(1->3)-alpha-D-GalNAc is an amino disaccharide composed of D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage. It is a beta-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.
6426909	3.8221407 6.4929557 -0.5923685 -1.693811 -2.0710297 -5.503103 -7.449879 -1.1152284 -2.2181487 2.4877093 5.6993265 -4.694726 -0.06742166 11.088366 1.3269817 1.2298107 9.300555 1.443679 -6.9020705 8.012607 -3.9995778 -1.2518358 -4.3041477 -4.8131633 -3.1769054 -1.5204995 -0.8328873 9.512859 -1.1829041 -3.2035832 0.27024436 -2.585429 0.73631704 5.859484 5.4749265 0.057408527 0.21055946 6.145472 -1.9772991 -1.5432018 -3.5365388 3.0807111 5.0186076 -2.9480696 0.32121524 -3.4419074 3.0773456 -2.206644 0.550353 2.2974582 5.574247 -4.9287343 1.9714465 1.973324 -1.6905708 0.49619165 -2.8998163 -1.4748652 -6.3721633 -0.47723195 0.8554288 -0.4138013 -3.708792 9.807271 -1.1468613 -1.5719874 -2.3527203 1.8378134 1.1293783 -0.82234454 -3.1365967 2.1273487 -2.371074 -1.7896624 2.6323204 -2.9447668 -4.0451417 10.825501 6.1804533 8.028201 -0.88773507 -4.201955 0.2009443 6.6751103 -0.25495577 -5.430063 1.9621625 -4.225911 9.941041 -4.601751 1.4176538 -0.5681882 -1.7073863 1.3232994 -2.9830773 6.6461673 -4.075973 -0.023029916 -4.103674 -2.3185582 -0.59853786 -6.749609 -7.320615 -2.058216 5.8988705 3.361895 0.5672737 -8.362163 -3.5963004 7.114549 -1.7147176 -2.8994958 -1.6085668 -0.7993319 11.803213 -6.2564774 2.3461273 1.4656394 5.38078 4.46512 2.3319743 1.274662 -7.1054964 -0.22701262 10.520278 -10.923737 8.326267 4.6259027 1.2939786 6.2777934 5.1542854 -0.55576634 -12.792552 6.500575 10.172552 3.825626 2.1773999 -0.832817 4.4490223 7.7727094 -3.7168856 -1.0647658 0.87445617 3.478415 7.0095687 -1.7044904 -3.923572 5.620301 -3.669351 3.5564215 2.085393 1.095823 -11.937818 0.26442248 -0.19651113 -0.9588814 5.4669347 2.2572258 5.2406764 -6.29437 -7.3890085 -0.83256626 -6.8214393 -4.047156 -1.7979503 -4.6969543 11.20111 5.676996 -6.8542037 -1.9071609 -1.8452829 2.0038576 4.463824 -0.6562461 1.4817444 -1.6143723 2.1126988 5.4511476 -2.9391801 1.8409697 4.4490075 1.2095381 -4.28 0.31124848 6.0264783 -4.7510633 -5.8665347 2.764104 0.13040897 1.9958992 8.044007 0.9229957 1.10162 -4.032896 -3.183489 1.6822268 6.0551705 -1.9870435 0.14431697 2.2994847 4.805964 -3.0837865 3.0982792 3.467272 4.6539984 3.710034 3.3906536 -1.0283734 3.270355 5.8677278 0.49377728 2.3792434 -0.39636034 -1.801497 6.0077095 1.8042878 0.29144773 -2.449171 -2.8328986 -0.29542136 4.548419 -7.9852843 -3.2454891 -3.2181182 -7.9894366 -3.655355 0.7636705 -2.8741612 0.81859714 -0.5427676 3.3179688 2.0850348 3.0273907 -1.1221018 0.14857337 2.2294338 0.693506 1.4921807 -1.721749 -2.5711644 1.002438 -6.2912846 -4.8198657 0.7882087 -4.107526 -4.4085608 2.085461 2.8666682 -3.4695978 -0.050815582 4.713766 3.606109 2.6811886 -1.14623 -0.8721198 2.8630378 3.063318 -6.6994724 0.09464594 -4.321994 -3.2727559 -1.3365607 -7.348956 0.58447737 -8.344737 -2.2822251 -3.0177674 -1.4090478 3.8850837 2.291397 1.1164557 -3.1559434 -0.32795146 7.9346805 8.639354 -4.087308 1.1469935 0.6980963 -3.467106 -5.1129637 -10.290973 -6.0081687 -7.105078 4.690985 2.0539963 -5.4063206 0.17053178 -1.4632394 5.6963053 -1.3486362 1.7752497 -1.6288483 12.898804 -3.1701522 0.8960334 -6.6708326 0.77504873 -3.0114033 1.150003 6.8835115	(-)-coronaridine is a monoterpenoid indole alkaloid with formula C21H26N2O2. It is isolated from the flowering plant genus, Tabernaemontana. It has a role as an antileishmanial agent, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester, an organic heteropentacyclic compound and an alkaloid ester. It is a conjugate base of a (-)-coronaridine(1+).
9793926	-2.2610831 1.9587073 -0.8032094 -2.5383654 0.5780096 -4.0827217 -2.5343297 0.59489095 -1.9212773 0.8961741 3.5658348 -2.6470404 1.3584906 2.7815962 2.12765 -1.1949391 0.9205827 -0.5006927 -4.7700667 2.8252444 -1.9171848 -1.9414413 -0.103122234 -3.6113567 0.18787651 -1.3496814 0.34825778 3.9803011 -1.1812044 -3.0223927 0.64924604 -0.87588435 1.6919135 2.1903775 -0.034233563 3.1797395 0.58496404 1.785652 1.0403597 0.34106424 -0.6614654 3.0795288 0.44607627 -2.7161174 -0.37445012 -2.6131945 3.3307433 -1.679264 -0.49271405 2.9660385 4.2210016 -0.28901058 2.1529193 1.959079 0.40029874 -0.666768 -0.6655121 -1.2992247 -2.448464 -0.6826765 0.19707914 0.27326572 -0.4488805 1.0051262 -1.5306718 1.4545922 1.0645576 -0.56850004 -0.20421839 1.4529359 0.7453573 1.2818263 -2.3919241 1.3941431 -1.96926 -0.4565892 -4.0716724 2.33773 2.6537824 3.3795435 -1.2264346 -2.6858144 -0.9880373 0.58610725 0.7247801 -1.7584592 -0.37823725 -1.579982 4.462119 -0.7514657 -1.5973157 -2.3606277 0.051198334 2.5764441 1.5014644 0.83405006 1.7792144 -0.51077473 -2.677654 -0.43377042 -0.5172599 -1.9836402 -2.9790707 -1.7327789 0.88439316 0.7396139 -1.0461661 -4.3576045 0.6700539 2.8657486 -2.9426987 -2.4389544 -3.364552 -0.9708513 2.8596551 -2.0438955 2.4488227 1.9799854 0.20112137 2.5436323 0.58863103 -0.75857264 -0.8572595 -0.63197255 4.623058 -4.008589 4.088036 3.6773465 -1.1183571 1.4694792 2.6497936 1.413714 -4.9945493 2.6665065 2.9592545 1.5030776 -2.1263387 -1.6489453 3.2006302 3.180748 -0.9723904 -0.79871845 -0.6503608 1.592855 5.6304107 -5.2501774 -1.2520647 1.567434 -3.236984 0.87559944 3.7546644 -2.1601903 -5.6673474 2.086216 -0.062613614 -0.47106367 2.2702029 0.053935602 2.5239706 -3.8635774 -2.985279 -0.66693586 -2.4784918 -1.5406578 3.633344 -2.1142542 5.360977 3.7109456 -3.5888617 -1.4767618 1.0679542 0.72569835 2.7010674 0.037367918 1.8975064 -2.7328272 3.7430637 2.238328 -3.9668078 -0.90994436 3.6174088 -0.070919044 -2.8179345 0.5831904 1.8762839 0.2508025 -4.1658907 1.4107243 -0.99349433 0.44948435 3.424438 -1.4005653 0.7939134 -1.6440364 -1.7883041 -1.0652943 2.0381763 -0.09916866 0.65356964 -0.3523812 -0.051812276 -4.259094 0.8761616 1.8105317 -0.038679082 0.6606454 0.36067885 0.02671367 2.7846227 1.8523395 -1.2975659 2.9007192 0.55570734 0.32420856 2.5866272 1.5790175 -2.2825997 1.727163 0.55326045 -0.70521986 2.3411655 -2.4754293 -4.711647 -0.45104927 -3.2315485 1.2836035 3.2716732 -0.031522885 -0.2625036 -0.36246678 0.08023678 4.7217584 -0.7581166 -2.6822934 -0.8697773 1.0306498 -1.497382 -0.17711344 -0.6289521 -1.1771277 0.93553007 -0.41972816 -0.51929444 -1.2016982 -0.59493273 -1.2407877 2.1725714 -0.583242 -2.2433782 1.4017301 0.43433312 2.9142473 2.9827602 -0.14217189 -2.7567635 -0.10116784 1.7297556 -1.7183634 0.5433141 -2.5462484 -1.3538109 -2.244593 -2.4584804 1.6602125 -3.0295088 -0.0940135 -1.2887526 1.9271637 1.0101557 0.7237629 0.8125667 -1.379143 1.2377455 4.147677 4.7524395 -2.403586 1.3096231 2.8628993 2.0338619 1.0192558 -5.3327565 -2.9253983 -2.1770809 3.7764652 2.6285486 -1.6455345 2.487 -0.48061168 2.9570587 -0.72289455 2.5485504 -0.14370193 4.6551056 -1.9301476 0.62288743 -3.3876908 -0.15202504 0.09116223 1.2784278 2.9247377	Methacetin-(methoxy-(13)C) is a (13)C-modified compound that is methacetin which has (13)C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolised in the liver, being dealkylated by hepatic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO2. Administering methacetin-(methoxy-(13)C) to a patient enables the liver (cytochrome P-450 1A2) function to be determined quickly and precisely by measuring the (13)CO2 in the breath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). It has a role as an isotopic tracer and a diagnostic agent. It is a (13)C-modified compound, a member of acetamides and an aromatic ether.
124202377	-0.32913366 3.8754473 2.4510753 -9.407119 0.39646256 -11.502516 -2.2570703 5.145203 -4.7210703 3.013696 7.635443 -7.828457 2.3668053 -1.3718882 0.6750696 -5.3142715 -1.2117803 0.58598673 -8.295789 4.8436685 -9.567828 -9.050033 -5.1219606 -11.0026455 -0.029402614 4.996164 5.909073 5.6734843 -4.3867474 -8.232555 -3.2347243 -7.3508506 1.7951001 7.9580474 2.4505827 5.3747864 -0.22174259 6.283675 2.0257168 9.495457 -4.542756 -3.9277887 1.1780567 -0.43929 -7.4167414 1.1061552 4.46846 -0.19003701 -4.0424004 7.4069176 10.309925 1.8741864 4.0859594 6.466722 4.336981 -0.43080264 2.2551475 -1.7854174 -2.46585 -1.0354339 -1.5802758 -3.9475086 3.372989 3.116552 -4.455322 2.6330137 3.3728585 0.7080183 -0.83232003 2.1970181 3.9466345 4.921636 -5.678703 0.11778669 -6.667225 -2.2524939 -7.009744 0.28456712 2.0472507 6.5071244 -5.585978 -7.4274483 -2.716985 2.9382033 3.9064634 -4.00911 -0.28908074 5.172772 4.1957865 1.0830755 -1.366641 0.102177754 -1.3140842 4.7642365 -1.9937952 1.3578422 2.1274567 -1.6378958 -6.6579847 0.8376905 2.6817126 0.049841046 -7.0431166 -4.4788394 0.16234618 -2.1742477 -2.6496146 -3.267312 0.2765465 4.644112 -6.7270947 -4.803595 -5.885381 1.7564803 4.510634 -3.535482 3.0866013 0.48401842 3.4228926 6.736163 6.0600553 -1.9949235 -6.2664638 -3.4657555 5.4647894 -7.910922 9.408605 10.448445 -1.6292782 2.4819455 8.928237 0.73718613 -7.497209 3.8286219 7.516835 1.4949766 -1.8616911 -3.388458 12.759096 1.8808455 -1.324541 -2.439627 2.9625902 9.920554 12.199103 -10.214018 0.0031505823 5.181946 -6.2566404 1.5434883 5.3846645 -0.5194436 -10.05245 0.82879686 -1.6006805 0.521227 8.076207 3.5836844 4.2132382 -5.0117097 -10.562198 1.9776173 -3.1369812 -7.2637286 5.2648654 -10.018593 11.747082 4.8820605 -6.878437 0.33548748 -2.6163716 3.220219 4.363309 -0.57001674 2.4878597 -3.6719413 10.942204 6.1393924 -7.307975 -8.288119 9.885084 -1.1383787 -7.514621 2.2376194 5.206987 1.0189407 -6.684093 2.0078914 2.0959673 6.7884 9.696494 7.493252 0.5035713 -3.7194219 -9.762978 1.3205327 3.0540872 2.0648673 1.7171112 -3.5491023 -5.8156724 -6.8409758 3.359777 6.3496094 -2.60726 -3.101698 3.9407206 1.7935841 6.4212847 4.9825315 -1.0209614 3.1810417 0.48141617 -1.1014364 5.121254 2.1791937 -9.091592 -0.3400042 2.686916 -0.21170211 2.2973967 1.7943808 -6.1086025 2.1312618 -11.571386 -0.28258848 2.3868039 0.27622208 -6.35183 1.4310623 1.012488 6.5102034 -6.2288446 -5.06196 2.5149546 1.6262112 3.9090538 -0.45139885 0.76606107 0.70343006 6.179384 -1.2409523 -3.1875858 -2.569424 3.2770317 -5.3707433 0.8229896 0.42448348 -5.904847 4.473399 8.557151 6.3030186 0.4288114 3.6930497 -4.71697 -0.6286111 8.672781 -7.3298044 2.4200897 -4.711511 3.2366757 -7.969188 -2.7829552 0.5818057 -1.4069573 1.6804793 3.8816948 3.8896294 9.106037 -0.9787736 -1.3936228 1.0678525 6.386451 11.354464 10.552469 -3.089768 2.940885 2.453572 -3.0698953 -2.7226803 -7.0532656 -2.602411 -4.004288 2.0810125 8.922934 -0.8876389 2.1313004 0.75256646 6.782169 -1.2076964 13.266613 1.4641501 6.5706406 -3.2486858 -0.02775693 -7.6082835 2.3422196 -0.26916158 8.045456 2.791656	2-(glutathion-S-yl)-1,4-hydroquinone(1-) is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of 2-(glutathion-S-yl)hydroquinone; major species at pH 7.3. It is a conjugate base of a 2-(glutathion-S-yl)-1,4-hydroquinone.
6433141	-0.83882713 6.8857703 -2.1633465 -4.6665277 3.2540777 -6.500765 -7.0320325 3.7866066 -9.487019 4.93811 8.36308 -5.8651366 3.8062873 4.195458 5.5270863 -3.7458203 2.7835283 -0.21527265 -10.10719 6.143489 -4.925187 -2.273078 -1.2631128 -9.798517 -0.34825018 2.02106 1.9360822 8.878316 -2.208342 -9.385077 -1.3134888 -1.3973795 -0.017849639 5.969229 3.7889333 4.948011 1.4823825 6.908507 0.86092603 1.7586411 -3.2862504 0.31030846 3.0751345 -2.8306766 -4.1394277 -1.3999807 6.3360443 -5.039583 -1.666758 2.7953062 7.850341 -0.53425264 3.125821 2.4928503 -1.036027 -2.6066947 -0.45653784 -2.4200978 -3.847719 -1.5433265 -2.917469 0.7329723 1.9939792 6.5005426 -2.4977307 4.5583134 -2.0636182 -0.8048519 -2.7539265 -0.3300288 0.64142895 2.9615526 -5.8421135 2.520986 -3.4787138 -0.73261774 -4.4231057 4.894219 5.8319507 7.642126 -1.0450013 -1.484891 -0.21168557 3.3929098 -0.55337703 -2.4372277 0.021641433 -2.7687159 7.111811 -1.5013742 -1.3492541 -3.3299923 -0.0264239 2.9210532 -0.084830925 -0.7761336 -1.4500988 -1.7658746 -4.615204 1.6580268 -1.3077829 -2.1681614 -2.7340546 -0.8871846 0.016588986 2.6067164 0.9205882 -5.263684 1.2011391 2.7144198 -4.793758 -4.1881757 -8.860479 -5.0759664 3.6826692 -4.3259745 2.6462514 5.9994144 -0.6293943 7.6512585 2.9576726 -0.9339934 -2.1908417 -0.48457468 9.109896 -9.901152 7.2388206 6.3753986 -0.22892596 2.536921 8.249404 -2.2335675 -9.296591 5.017187 4.4740467 2.3457496 -3.3850048 -6.884587 2.7306428 4.785869 -2.4897983 1.5315423 0.6856786 3.5238786 9.710534 -8.367022 -2.0735857 3.483252 -7.2814655 1.4983573 8.277057 -6.50342 -10.094524 4.096863 -2.4120677 -3.0397658 0.14653003 -0.62134904 4.247625 -9.045888 -4.0706706 0.285 -5.9626236 -3.1665745 6.0287538 -1.6724863 9.818378 8.7885 -3.2354374 -2.0052829 -1.153632 0.7926987 5.60956 2.1858604 4.2487173 -5.2763863 7.30224 0.7688701 -11.282571 -2.5855572 9.248869 -1.6635224 -6.2128153 -0.64532954 4.3263245 1.6771281 -9.041797 2.5920782 -4.010262 0.73760176 8.669559 -0.55769074 0.23353232 -2.6569264 -3.045125 -1.3810655 4.1165752 0.3426348 1.855758 0.49705642 1.6602625 -9.940976 1.7674142 1.5462048 0.1692876 -1.3116226 2.253116 -2.2241156 5.584858 1.3825637 -2.3188534 8.818857 5.7238383 -0.17937094 7.1973457 1.8007884 -4.5680866 2.2872329 -0.37191123 -2.1429317 1.6633021 -4.02425 -7.52144 -1.6389935 -9.044376 2.5214381 5.4142714 -2.0109847 -0.07335688 -1.0671022 2.641659 9.468408 -0.10240262 -3.5236468 -2.3061187 1.649919 -3.245205 -1.4884471 -0.081821434 -1.1617107 0.08301336 -2.714597 -0.9527264 -1.1484028 -2.1695158 -1.2031493 2.9334943 -1.2206213 -6.089112 4.3306794 3.6443899 5.565211 4.0415955 -0.085198745 -4.4580865 -1.6087369 7.3268065 -5.3169446 -0.020351954 -6.894193 1.187644 -3.4760513 -7.463498 -0.11168646 -4.1571255 1.2831328 2.6790626 1.3748628 4.0467105 4.84311 -0.27814752 -3.4107146 4.360695 9.55953 8.3577585 -4.752632 0.95564985 5.85944 1.9535229 -3.3324494 -10.229513 -6.139657 -4.5956817 7.122225 3.5433981 0.4922665 7.4694123 -1.1167692 4.373702 1.0880544 3.2835655 1.4108453 5.125377 -1.5114717 2.6293511 -6.360543 3.491334 3.3568583 2.4632995 3.2804759	Cinanserin hydrochloride is the hydrochloride salt of cinanserin. It is an inhibitor of 3C-like proteinase of severe acute respiratory syndrome coronavirus (SARS-Cov) and reduces virus replication in vitro. It has a role as an antiviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It contains a cinanserin(1+).
45480624	-7.14381 34.183365 13.389162 -6.1686907 -1.3509104 -68.8841 4.5088606 1.8920105 36.674526 14.507865 2.0449421 -16.939533 -34.127686 21.423912 14.322511 -7.099112 19.126102 -24.714998 -84.86215 42.13338 -24.013683 -52.286324 -40.826523 -19.322762 -30.663298 10.159997 9.421451 25.32008 3.084502 -21.236126 10.575772 -11.688432 6.7500362 31.481382 59.372456 2.0371804 -16.997389 39.046288 2.0643082 -0.16825518 -38.52003 14.677549 -5.8271255 -1.0593411 -14.77863 -1.0227015 -4.40171 26.25807 -7.9931536 69.39703 26.605564 -11.0842285 32.481663 6.7250867 46.980682 2.1173878 -9.09861 35.643578 -15.175462 -11.80272 14.858834 -27.54852 8.621557 29.398415 -21.137257 -3.0391684 20.366747 13.026026 -0.08419225 -20.88207 0.5293556 18.82037 -36.27604 14.574806 -0.25788963 -18.25593 -55.010315 41.3359 -0.05357042 13.120016 -34.597233 -24.703058 -15.078318 11.659754 20.929214 -12.052973 32.411434 12.50463 35.3427 -11.372885 -3.0790825 -4.1956806 -3.419737 10.24878 -8.001475 -10.389953 27.19329 6.4680114 0.02101253 -10.139425 36.187572 -1.735692 -46.724583 -6.435525 29.552275 11.836056 -6.0713077 7.681698 5.3855653 20.070198 -26.265259 16.416471 9.962255 -5.9901204 53.367012 -31.106398 -19.399714 17.37403 35.681377 27.102005 29.140532 15.392328 -46.768185 -10.559193 22.760012 -65.525696 54.850925 33.59328 -41.30159 28.01896 2.8902183 14.10741 -45.80518 56.59 75.881 12.342168 16.886295 -9.4280205 59.228954 45.245457 -27.99918 -2.5730023 11.574731 19.180418 74.77785 -34.504704 -25.591948 58.989403 -42.91475 8.002225 28.402 17.728626 -35.750744 12.580675 0.19168702 23.059875 67.25336 40.523415 65.69051 -16.407072 -60.635914 0.016638812 -33.492104 -2.3503003 19.383587 -10.334542 96.70643 22.152214 -37.946575 1.263452 26.388466 37.58137 29.401829 -12.428233 -13.3484 2.302475 52.29353 47.046284 -13.753541 -9.523209 -35.579556 3.444025 -36.582237 3.4611456 9.147354 -8.34421 12.010252 -23.409025 16.398853 -0.3475527 24.95951 23.567038 9.343276 19.880943 2.9288924 26.27786 12.413885 4.8874435 6.844971 6.936058 1.2300141 -3.5970688 22.823088 48.045364 22.641672 -3.1633341 -6.619545 -0.49085957 -0.5283833 29.38116 10.922582 -8.955787 -26.300888 -13.684045 -14.806637 27.442907 -9.199728 0.90344375 20.64934 -17.462364 -7.6566358 -3.682566 -2.1340475 36.57052 -22.628345 -33.67499 -32.926407 15.713601 11.276865 18.991549 0.9939697 12.029283 6.842616 3.1002657 -3.023903 2.332574 38.64408 -0.5505959 -48.687122 -25.160835 -8.052693 -3.5375984 -1.2475203 -8.48385 34.55185 4.205808 1.0318449 -22.932417 -9.603493 -5.782044 17.283875 11.223669 -19.438875 20.512718 21.343029 24.47763 2.2790813 -52.209293 -19.604963 14.468666 -23.605219 -23.628336 10.782204 -4.5604835 12.15167 -15.854006 25.560469 15.987583 34.405956 -12.283905 4.6025906 5.3217683 0.0328414 -1.1140076 55.90511 51.45878 -7.599564 -27.409857 21.331303 21.146751 2.6747837 -10.051006 6.1018887 2.2148304 36.651844 -32.34304 -22.7357 -10.623823 41.69502 8.614663 19.066242 -25.768295 62.716465 -10.77873 12.425762 -55.146854 -12.066312 -14.370733 30.812904 16.787344	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo in which the terminal Kdo residue has alpha anomeric configuration. A branched octasaccharide corresponding to the core oligosaccharide of N. meningitis L3,7,9 type.
135814272	3.2219522 5.637899 -3.6097808 -3.0611582 -0.2419711 -5.0102053 -3.921369 0.9625065 -3.9097242 3.2638342 3.3848631 -4.137299 1.9005343 5.2567096 1.8951536 -2.554221 0.56562763 2.5571573 -4.1204596 3.8692117 -2.5405471 -3.2103305 -0.23772322 -4.358278 -2.1161554 1.0591921 -0.97654307 1.2091973 -1.4833939 -2.366404 -0.7578123 1.6692913 2.4691207 5.845621 2.6706126 1.6396817 -1.1126255 -0.2850725 0.5445942 0.21343613 -1.405863 2.0866108 1.7764672 0.32977268 -0.4369831 1.0573324 6.1400113 -3.542132 -1.3549623 -0.30850807 3.5667326 0.22502944 2.5242012 3.0365067 -0.9127464 2.4995425 -0.9559511 -2.2342784 -3.0677164 -0.63305086 -0.37893108 -1.6542658 -0.5529993 2.6649497 -3.4585445 -0.511462 -0.46918768 2.5784225 -2.9446142 0.12825532 1.2120082 4.4497395 -4.672829 -4.485289 -2.7203834 -4.1700354 -7.1496224 4.382192 6.2858458 4.168075 1.093722 -5.46869 0.82419705 2.3140602 0.21135662 1.4376011 0.49454942 1.75136 5.969766 -3.1978443 -3.8878164 -5.437561 -3.24685 2.1839228 -2.1502419 2.9952338 0.98800164 -1.4865353 -3.3690133 0.5205631 2.3518171 -9.943085 -4.937783 -2.7138066 5.2121334 -0.50561076 -1.9601152 -3.3809261 -0.4197739 3.0441496 -2.8071973 -1.5239031 -4.709758 -3.35645 6.3651133 -3.6760583 3.7213206 -0.17201 0.57583195 5.5889807 4.3183985 -4.497582 -4.7512045 -1.6908056 7.537563 -6.2476015 8.48076 4.1262865 -0.6875615 2.4134345 1.9048502 -0.10036174 -7.641763 0.8482027 9.139366 1.4210651 1.2918144 -3.1815293 2.5872319 4.032599 -2.863081 -0.43837988 -0.22813198 4.4215975 7.2949953 -2.8305213 -2.5524347 4.5858545 -5.5236964 1.8655714 4.7401147 -1.2098724 -6.260755 0.013480002 -2.5548139 -2.3895493 4.48201 0.84797686 0.47235668 -8.676562 -0.5553626 -0.3757987 -5.958672 -0.43447468 2.7382782 -4.8606787 9.413856 3.765213 0.9581904 -2.1112034 -1.7401577 -0.98145163 6.305634 -0.22635876 2.8043046 -2.085748 3.1813776 2.0293808 -1.9156691 2.3923473 4.1885686 -0.9879931 -4.8284073 -3.4309583 3.369677 -2.401653 -3.761365 2.3264458 -1.037436 -1.0439343 10.754755 0.52900773 1.0127482 -1.154785 -4.6204734 -1.7111707 2.536188 -0.8403928 -1.7117469 -2.8388586 3.1946087 -6.517373 2.130114 3.0503368 -0.82724935 1.2262963 0.5474845 -1.4909387 4.3046007 2.7076347 0.9018411 6.0914106 4.011637 4.5866675 6.7378707 4.684844 -1.5087813 0.50583225 -2.7662005 -1.5374464 4.194755 -9.118513 -3.3022554 -3.3134258 -6.623069 -2.2753644 5.269796 -4.1999855 -0.3544875 -3.3681788 1.1040752 5.9806256 2.000683 -3.3669262 -0.07404082 2.142384 -1.9386263 1.1391143 2.617913 -0.77379274 3.422882 -6.763126 -3.8343248 0.24898364 -1.1064447 -1.7508768 3.1857643 1.9122896 -1.5041223 1.9835224 3.4118733 5.083015 0.2231959 1.2238996 -2.6299179 2.0134013 4.982109 -3.7374432 1.7312518 -7.548144 -1.5228437 -3.5915582 -6.36627 4.108956 -5.3923287 -0.83110327 -1.1009289 2.4110026 3.4556658 4.9492106 -0.44566458 2.64538 2.7238207 7.329581 6.593444 -4.44426 4.3637776 2.3497443 -2.9478335 -1.7500029 -2.5390148 -5.0068808 -1.3711768 4.086045 1.7084591 -3.2252135 3.0158024 0.5501473 2.5333426 -1.404146 4.189217 -1.9184188 3.9578936 -0.6928197 0.2236205 -6.2795916 0.6235239 1.3479013 2.5147471 -0.06570081	Photinus luciferin(1-) is the conjugate base of Photinus luciferin; major species at pH 7.3. It is a conjugate base of a Photinus luciferin. It is an enantiomer of an ent-Photinus luciferin(1-).
129320392	4.2392077 6.663401 0.85622925 -3.5524704 -2.792769 -4.382606 -5.6263084 1.2133125 -6.886533 5.312432 9.743189 -3.399065 4.611871 3.361969 2.3732858 -3.343089 3.661617 2.9013898 -9.64651 3.4528277 -1.8703114 -2.9644518 -1.7160604 -4.559713 -5.621124 1.7731278 4.929221 7.469506 -3.2321227 -3.6486802 -0.6504262 -2.5649261 -3.6535037 2.3241208 10.548421 4.5001597 1.3662782 0.8981173 1.7505355 0.48618144 2.530492 -4.233727 -0.96949506 0.6698904 -2.9730706 3.0040514 0.14882204 -0.07097766 -1.8499575 -0.4572345 5.5384483 3.436747 2.6409073 2.448671 -1.1457798 -2.2937994 -3.0273108 1.042693 1.7357603 -3.2203355 0.971859 -3.0339038 -1.5771106 4.7383513 0.91099507 0.868857 2.6124513 0.22974704 3.369165 -6.810125 4.936385 -0.023914665 -3.6114957 -0.7475859 -1.1381512 1.970039 -5.5262785 5.669726 2.2443376 4.244854 -2.3565335 1.5853717 1.9811169 7.6396766 0.85030025 -2.4522552 -2.7079961 -2.583503 6.710902 -2.350058 2.5276568 0.72154117 4.7252746 -1.5687674 -2.6092465 1.5773544 -1.6094254 0.3067025 -2.0229867 0.8596954 3.6114256 -1.213133 -3.583939 -1.9939581 -1.4510618 3.7350342 -1.6814427 1.2748821 2.3009076 1.6456513 -2.7098832 -1.8424336 -6.838995 -3.881901 -0.42392182 0.3891576 -6.553079 4.605342 3.5408463 5.4121647 6.806913 -1.3895748 4.1028686 1.9759759 4.9667892 -10.665452 5.883629 5.923503 -3.2775004 4.060517 4.9419193 -2.4953918 -2.4991722 1.1055778 4.214443 -5.03364 1.3404578 -0.6189261 6.357023 2.508578 0.43111956 0.8905031 3.0688543 3.5964503 4.9335628 -8.25817 -1.8129023 4.782616 -3.0890925 -2.5527678 -2.3203523 -1.3494523 -6.09704 2.587236 2.1626997 -2.255251 -2.6294014 5.3495135 6.641932 -1.3567966 -5.0596223 6.3554277 2.3580012 -2.0772178 5.9864035 0.23183407 1.4889199 6.456686 -1.1963274 2.8510165 -2.4265332 7.355039 -1.350963 1.8123016 -2.1888897 3.0033 6.786408 1.328857 -1.0355047 -2.1127572 1.9306455 1.6946487 -5.9867024 -2.6170714 2.3431413 1.2929636 -4.619687 -1.9218569 1.7087493 3.4870133 2.24449 7.629939 1.7268949 -3.0676622 4.0244575 5.2290263 5.4706945 -0.14865066 4.963892 2.8105967 3.588458 2.317236 0.110758774 -1.8830138 1.7070231 -2.073695 0.92248505 -5.690766 3.7160242 -2.6194856 0.114395425 2.3839939 5.361667 -3.8929598 2.7638893 -2.6381328 2.5354838 -4.0521207 2.6281962 -1.5381396 -0.38263762 5.307269 -1.2089415 1.5331274 -6.6325846 2.790204 -5.355893 -1.3324733 -1.4328315 4.479976 2.4851036 2.3689384 3.1543515 -1.4651188 3.2196765 -3.889338 0.47072166 -3.577038 -3.5047393 -6.6943703 -3.4701614 -1.4189965 0.86069655 -4.0886636 -0.4880519 4.6345305 -4.640141 0.58332664 -3.6431258 5.7733345 3.6969547 2.2339478 1.5424097 1.6163023 2.0191329 -4.1224766 5.2442913 -0.7424575 -4.8178473 -2.732317 3.590361 -2.4340892 -3.0580137 -3.3707767 0.0065582097 3.0802026 7.9722967 -0.48402652 5.3685102 0.15421519 -2.5403368 -1.4817421 -0.95535177 0.18777253 -0.56714666 5.17741 1.239419 4.0023975 3.2461903 -3.2001789 -5.3803144 5.5327587 -4.587923 3.77996 4.497723 3.7710404 -0.86388254 0.4250911 4.588925 5.501158 2.652236 1.9178399 0.75418365 -0.88651323 0.7074483 0.8602196 -0.8775232 2.2513707 1.2506659 0.23935306	(2E,5S,6E,8E,10E)-1-ammoniododeca-2,6,8,10-tetraen-5-ol is an ammonium ion resulting from the protonation of the amino group of (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol. The major species at pH 7.3. It is a conjugate acid of a (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol.
11136668	-7.8761587 11.997797 -14.544174 0.018291228 -2.8540132 -15.570164 -13.004534 3.5090756 -6.3843246 9.396296 7.821381 -18.384466 -2.4052854 17.979433 1.6773063 -1.3016853 11.6510315 4.5742373 -23.642485 10.539021 -13.593877 -8.277076 -11.388537 -13.309321 -2.8428922 0.59133863 -0.5426288 20.832315 -5.409311 -14.50661 1.8132602 -7.2135906 4.9597654 14.8557625 11.722626 5.8993945 0.41588515 0.9173059 -5.766455 -0.8867033 -5.7759686 7.0996876 5.608949 -5.346053 -10.413098 -10.845373 12.96786 -3.2881782 2.1769302 9.3749485 14.91881 -4.5052013 9.700245 5.9650006 -5.085285 -0.86356467 -5.402149 -5.8228645 -11.272191 -2.5652049 0.41276285 0.42855847 -2.954671 11.720672 -7.2985015 1.5517195 6.9562902 9.038371 -0.1320621 4.541781 -4.0494003 4.6308084 -9.086853 -2.9885318 2.8804684 -9.236548 -12.721285 22.014507 16.972622 17.657267 -0.43730885 -12.840865 3.0225885 13.581205 1.0808063 -5.195001 9.837996 -6.3614573 24.393335 -15.180392 -2.8061483 -10.02896 -2.0325406 4.498762 -10.028201 12.50995 -1.2771634 1.2890626 -7.1488495 -3.5339603 -6.4568057 -14.434547 -20.54445 -1.800615 18.929924 4.0735464 0.4063966 -12.485042 -6.1546745 15.264389 -11.691553 -10.601102 -13.730468 -8.681472 23.014532 -10.348156 7.8680224 5.7331834 10.065375 15.181237 2.3574386 -3.7273715 -16.376387 -3.3672345 22.988037 -21.302828 26.86349 13.640212 0.8834354 14.952774 16.790932 -1.9723362 -24.690235 15.409669 25.529451 6.16934 7.68369 -3.2135315 8.338873 17.207392 -3.0451217 -5.992202 -0.3526786 13.522569 22.489109 -4.0587835 -5.9067855 14.674544 -15.169307 -1.6143774 15.804496 -9.196525 -33.903343 3.864016 -3.6560304 -9.4971485 18.188698 1.3753572 9.2981615 -19.472849 -12.302569 2.031015 -27.982084 -5.190795 5.595794 -14.06926 33.607533 16.340816 -12.84421 -14.357818 -3.767634 4.7107177 21.049454 -1.8794822 1.4469167 -12.312568 7.007009 14.768593 -13.366583 8.588182 8.475217 0.4239483 -14.426724 -7.6951385 12.194456 -10.379361 -6.623373 12.471434 1.2830896 0.7355169 18.885336 0.6797299 7.6900907 -2.397203 -10.173055 2.165779 7.3061147 -0.2060383 -0.8120964 5.2129216 5.8795223 -23.493155 5.7137456 13.214735 6.49704 9.852214 7.209598 -10.747352 6.617837 7.3512425 6.7194986 8.567816 9.606055 3.6073868 12.420927 8.82074 0.54044473 0.5740753 -10.507054 -4.530951 11.673675 -28.276834 -13.553843 -4.965718 -19.329624 -7.7478733 8.149193 -9.8654375 -4.7704964 -5.8918343 1.5521917 11.069759 7.0707407 -0.6013536 -3.2460322 2.071691 -0.5991036 -0.9828317 2.4117517 -6.4547715 -2.3857253 -17.566296 -13.904217 1.2051363 -4.4245195 -8.362826 8.870772 1.4525224 -9.301842 -0.11580348 20.689816 15.118411 2.7178464 3.3027987 -11.976026 8.617688 13.442496 -16.59834 -0.83928156 -11.155031 -7.0644054 -8.579345 -18.973534 3.5446358 -18.47287 -2.3068662 -2.7267196 4.2974825 9.346894 15.048058 4.835552 -11.717299 -0.83356726 19.50522 22.696823 -13.131527 3.281755 6.161764 -6.474624 -11.299273 -29.67729 -12.89403 -12.1658 16.932816 11.583746 -12.573899 0.66531575 -1.2465638 18.12708 0.9324872 1.6236386 -7.0397277 25.710218 -6.117996 2.3635733 -19.245708 9.389383 -2.1235428 -1.6193309 12.275129	Pristinamycin IA is a cyclodepsipeptide that is (together with pristinamycin IIA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite.
45259192	-5.02186 11.802841 -6.203278 0.11346636 0.343083 -14.366864 -8.74507 3.3491437 5.9312224 -1.4113332 4.03291 -11.491995 -5.2009044 17.941841 4.958096 -2.5069659 9.011441 -0.32817733 -26.007038 9.518327 -8.458156 -8.627005 -2.884507 -8.414944 -3.004631 -1.2900538 -1.5013031 9.543327 -1.0884539 -6.05987 -3.0273638 -2.2272854 10.850003 9.186195 8.796339 7.123168 0.8143603 3.6349862 2.042636 -1.9042072 -3.9553313 1.446034 -1.6444391 -8.235343 -3.223082 -0.61294204 9.985946 -2.2352822 -0.2594033 8.608665 10.350619 -1.7898198 9.011416 7.2580614 2.3863916 -0.8427839 -6.98914 -6.7577744 -9.606201 -3.1267703 -0.14161909 0.53875756 -0.0417225 3.8434122 -7.2332616 3.7951336 1.0559891 10.949419 -4.3100066 0.27454323 2.6596754 5.9563284 -4.9439244 -2.1960063 -1.9484553 -5.881109 -8.570193 14.379188 12.669566 14.007752 0.09637465 -10.051754 -0.15361646 3.1286263 -1.8198395 -1.1185603 5.3756433 -0.54584044 10.465853 -5.830908 -2.2051942 -7.447582 0.6193169 1.9551482 -0.32029635 3.6387637 1.3141667 2.4617908 -8.087315 -0.4354066 0.6184791 -5.8525224 -16.128483 -2.0620894 11.839825 1.2425876 4.48441 -1.2599499 0.9234886 2.0917666 -5.487317 -4.8716965 -3.0034723 -5.6493163 15.531816 -8.971034 2.125622 0.92993397 7.688713 12.150396 8.330652 -3.5850956 -16.561258 -4.022467 11.269851 -12.699044 14.343699 7.3622494 -4.9986186 7.739168 6.779388 0.8884091 -15.487644 9.180629 23.102674 6.264078 2.3341742 -6.565549 7.1212773 16.805872 -4.3488936 -4.29459 1.5841014 8.181531 19.031986 -4.9104557 -6.161274 10.513327 -13.4932375 0.6352775 14.420648 -2.8522794 -25.197414 2.942471 -1.2883729 -0.23702773 16.288322 3.0483289 2.7593098 -12.101931 -6.039201 1.6131023 -12.209807 -3.6908 9.110724 -9.985889 25.672075 7.501595 -7.886082 -6.893684 -2.9841728 2.654871 13.390991 -7.8148484 3.9996767 -4.0708017 6.8667736 1.2005982 -3.198812 5.2796164 4.314153 -1.4058704 -8.699245 -5.701016 6.898216 -7.504669 -7.709624 2.687443 0.9232948 -3.4597075 13.928566 1.424126 0.13782242 -0.37002546 -9.150766 1.3037896 4.8295145 -5.8688583 -3.9537406 -2.065419 5.2992406 -13.800921 4.9647455 6.959348 3.349633 5.1274824 -0.5384009 -7.038275 9.323141 3.493957 -1.1328367 12.6591215 0.031453002 2.7455783 7.0548606 3.9945374 -1.2104996 4.453882 -3.534445 -5.36328 2.9798143 -17.34312 -5.949137 -3.186362 -8.422454 -6.349197 5.1374736 -10.475397 7.0934706 -7.4176025 4.5211215 11.497589 6.2484555 0.72213644 -6.054504 -2.34153 4.4543424 0.5152641 -1.4679003 -1.6292824 -0.5878694 -14.740707 -6.818347 1.9973603 2.042482 -2.368162 8.260376 -0.10516698 -5.689945 1.2033767 8.242985 7.09705 3.463784 0.5861124 -3.7724948 2.4404383 6.1938624 -12.30807 0.5125139 -8.508328 -3.0494146 -7.034348 -9.320115 7.20514 -11.0026455 -1.1668603 1.137738 2.4232242 5.0156255 6.503174 7.392281 -3.42024 0.57454866 13.091423 19.018024 0.75713325 6.3699355 4.973505 0.8833515 -2.799563 -12.813461 -12.694836 -8.257684 7.8120003 7.572902 -7.639397 0.36811697 -2.6709316 11.729274 -0.14750138 0.29391336 1.1642991 16.148066 -6.5727887 7.3445253 -6.2460575 3.3360827 1.42779 3.5823653 5.1477757	4'-demethylrebeccamycin is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is an organochlorine compound, an indolocarbazole, a N-glycosyl compound and an organic heterohexacyclic compound.
146026564	7.7784724 23.838312 -1.3757949 -40.202858 1.51371 -44.75701 -17.95529 16.147383 -24.38383 11.612656 25.135002 -38.908756 1.699181 -8.567461 -6.417074 -22.326607 0.8173081 -0.53741467 -28.229755 15.913027 -34.6416 -17.061502 -22.419353 -31.213432 -13.104566 11.684073 18.288141 27.462015 -18.490501 -26.856117 2.0964103 -16.45519 -1.6827669 26.898518 18.610277 8.626089 -5.1732607 14.521884 3.3965695 32.34464 -16.723154 -8.859535 -0.6901535 -2.1716287 -38.433464 -6.229909 4.157281 5.177451 -14.142933 27.317003 28.47565 8.811674 4.638616 17.75609 18.049263 -2.4142554 13.656196 0.6842433 -14.432829 -6.9799657 2.4505625 -15.722558 21.155058 14.921352 -20.098917 19.76742 17.691628 12.932319 0.21091378 4.810538 3.7973607 23.223526 -32.15515 -1.5071336 -16.663908 -6.366334 -20.34476 4.4303527 11.1224165 35.35661 -33.57027 -24.546335 -17.82269 30.85622 21.480114 -20.888115 8.139647 14.762376 33.763668 -1.6698809 -1.2596422 0.037050486 -12.754996 16.859648 -10.801542 9.777564 -1.6220876 -4.5615487 -22.473993 9.363138 11.165842 -0.6443497 -29.625607 -18.192265 9.108474 -11.472301 -10.333238 -11.023043 -5.267431 31.844288 -28.764704 -17.548061 -20.729582 14.508226 23.5506 -17.194506 15.490121 15.0908165 16.908297 29.332512 18.33789 -5.3724813 -22.781233 -1.8014606 23.298012 -39.4694 47.208763 46.04217 3.939019 14.60718 48.154995 2.344388 -31.747538 32.94673 28.540098 -6.8626604 -2.7082727 -3.4765966 47.98365 2.278808 -5.3030286 -17.82767 13.211758 29.096344 36.47069 -39.107594 -6.324917 27.52954 -32.087044 0.3818751 12.553826 -0.14584072 -23.648226 4.188415 -6.0793886 -5.285792 30.412767 16.038876 28.730453 -16.588617 -41.37291 0.1399632 -22.329687 -31.788975 12.157468 -33.25724 51.59437 18.707903 -23.088957 -4.0627384 -17.807138 21.12191 12.498402 4.4567895 0.571615 -21.107346 36.94758 39.690712 -45.6701 -50.338455 30.751352 -1.2009554 -21.52448 11.757949 25.653896 5.739178 -13.574068 7.7659564 16.963198 31.98961 42.24439 31.232876 7.2446275 -17.568441 -25.817423 4.6755548 15.637251 12.094485 9.161903 -3.4377632 -13.869261 -27.418715 10.763593 26.767262 -2.1897972 -8.326313 23.907396 20.173891 20.532846 28.878204 4.386143 3.6455789 4.8673224 -8.427626 14.4505625 15.905237 -28.571579 -6.7451773 9.233607 2.0205495 12.814807 -5.0407357 -24.056 3.5758734 -39.752956 1.3906212 -5.737797 -2.9311888 -32.543358 20.769823 -5.973838 6.10359 -29.300934 -11.58609 17.100191 17.627718 22.9515 -0.9587272 3.397798 5.0956492 16.852417 0.22240658 -10.212053 -5.6019464 2.5083778 -19.84477 1.1237997 2.0092154 -21.00735 14.836185 36.043243 16.522781 -0.034787 21.601921 -12.898563 11.381517 31.087784 -21.534458 9.06567 -13.414358 5.680176 -22.952154 -11.235575 1.6771673 2.6958437 2.6866157 4.202319 19.727137 32.094257 -5.1791506 -13.037045 0.15356088 11.136072 23.261103 34.36182 -15.623903 1.5516279 4.6446433 -14.065842 -8.159273 -25.795382 -9.911931 -11.452423 10.723896 31.510239 -7.246672 2.4830744 -0.6604859 16.956774 -10.19308 40.963417 -3.543198 26.521694 -15.79351 -8.388029 -34.057594 7.8873777 -3.7309215 18.439209 16.917707	Neurotensin (1-12)(1+) is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-isoleucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin (1-12). It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a neurotensin (1-12).
152841	2.14677 7.0474825 -6.6243625 -2.034944 -4.453534 -4.5564785 -3.904564 2.6101518 3.2820942 -1.8923193 9.832289 -9.392133 0.27213833 18.123184 5.3624253 -2.20601 14.288862 1.5039532 -17.215609 2.5743983 -1.6115671 -12.135981 -0.9547566 -1.5516571 -2.1731248 -1.2929376 -0.4736748 16.280582 -1.4492333 -5.127893 1.588774 -4.3463516 7.349129 8.708408 6.8984404 7.9863443 2.3923006 3.2553866 1.1359273 -3.8489425 -0.42164594 -1.6425192 1.8275163 -14.435579 1.735873 -2.431492 8.8955555 -7.6618547 4.8589573 3.5673494 6.072444 -2.0035079 7.195653 8.462054 0.41868168 8.356936 -9.19968 -3.8131974 -3.2138271 -2.4440904 1.871897 -3.0813289 -3.8537118 6.1026945 -2.2755625 -1.7704536 5.4944873 9.6625595 -2.112318 3.5673654 3.8291292 -3.7314882 -3.0289094 -3.2592933 0.04278893 -5.611099 -5.4538326 12.817912 14.350633 11.956487 -0.33613813 -5.9074345 0.17866728 3.380725 -0.3469568 -4.0604615 -2.690609 -6.7036777 11.086993 -4.6826944 -2.687798 -3.5909936 0.12427245 -1.6004661 -1.826372 7.105962 2.5469625 5.610965 -5.1949234 -0.7409336 3.1612458 -15.567662 -11.719573 -2.1245415 3.9095893 3.508448 -0.30272695 -3.4435601 3.9746437 -3.1051626 -5.4194355 0.9702191 -2.121106 -4.042521 6.425241 -3.4637208 -0.06549061 -4.7915397 4.6362734 10.540325 5.4606333 0.37933305 -4.499542 -3.6673744 9.597342 -10.610614 10.829516 -0.12043165 -5.7616367 5.648651 2.2434745 -0.119473726 -12.350404 1.1819094 14.173332 6.8207645 0.50111973 -1.0968772 6.2490726 13.235246 -2.8936505 -4.1518583 -5.0336695 6.2307086 6.647209 -7.4066753 -5.831622 4.1088157 -9.047286 -4.817407 4.87635 -3.31874 -21.940971 3.704193 -1.1770928 -0.618383 7.27568 0.90626854 -1.9308192 -7.6521606 -3.5715384 5.7717233 -1.7885582 -6.3414507 5.359864 -2.198589 12.271373 9.465545 -4.5021873 -8.691658 -3.3044043 6.1811376 6.9898834 -5.130787 -2.5637014 -2.398311 1.9232813 1.0231589 -1.169737 4.814975 1.6186731 -1.7144495 -10.276687 -7.110599 1.8562317 -4.1326127 -12.02138 6.0786867 3.6126277 1.5033579 5.764811 3.2831354 1.2004511 -0.1968874 -3.9908907 -2.5463955 4.818613 -8.472321 0.0426626 -0.18373902 1.513822 -8.802422 3.831623 6.676421 -0.7674238 1.2456417 0.62634003 -5.0897393 8.005439 1.0787202 -2.5021515 9.159361 1.3751901 -5.1676636 3.0940552 -2.1637623 3.2834468 2.6100733 0.059493333 -0.17696086 3.5717223 -8.529019 -6.221171 0.9508195 -3.7335756 -4.9652305 7.6270943 -9.202219 5.4448686 -4.6146955 7.831778 8.298778 6.1563296 -2.4590964 -0.12619445 -0.45442578 -1.8405927 -1.4619993 -0.72975224 -5.550809 -1.7180979 -8.451048 -8.904235 0.4879282 0.5932131 -1.8625236 4.3754654 3.2262602 -3.8376212 -1.6159079 1.4697887 8.049623 4.413647 -0.11688225 -3.0702975 -1.961257 7.6381145 -4.903698 2.4184823 -7.504311 -0.5694835 -8.18289 -4.3605504 2.3466213 -8.94341 1.8883978 3.1060512 1.9028277 2.28762 3.414432 6.734847 -4.4819894 3.3530455 13.797218 6.911201 -3.4561164 6.160032 10.810214 -0.17426625 -3.9327736 -19.64614 -5.6383386 -8.914521 9.21271 6.5607595 -6.815921 -1.8244227 1.1291063 10.280407 1.028184 1.9931219 2.1563416 10.696317 -2.177811 1.3092886 -7.517879 4.1911745 0.2556573 1.9027086 4.5105724	Mollicellin F is a member of the class of depsidones that is 3,4-dihydro-H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by a chloro group at position 9, hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound, a polyphenol and an organochlorine compound.
86289136	5.9620037 11.893362 -0.6605057 -1.3716087 -0.65000844 -12.798441 1.4300895 7.155515 10.624473 4.1714444 9.174525 -7.407932 -3.8056 15.387882 3.818304 -2.831907 7.768287 -1.6428572 -22.898685 12.779481 -9.337205 -14.67872 -11.332095 -3.0265465 -10.826818 0.62014616 -1.0982683 12.336475 -2.0438988 -10.693049 1.0600488 -1.1655935 1.4875542 10.327956 16.135098 2.66644 0.35239795 9.940462 -4.4884944 -3.406389 -7.24606 7.8024697 1.9494466 -7.070541 -5.700101 0.08809641 4.2017407 -0.5193757 1.2689731 5.2816696 12.525086 -8.001677 7.6374726 4.288001 10.53971 -2.6730423 -3.5176635 -0.2860393 -10.718185 -2.8763385 4.4214153 -2.9333315 2.4654944 10.918295 -4.864274 -1.1439902 3.8609595 5.9175773 4.512972 -4.71351 -0.48972124 3.5988543 -13.379503 3.809174 0.30471978 -1.9478785 -15.002832 9.632715 5.1183767 7.1748376 -7.5056643 -7.8552084 -0.05608496 4.745355 -1.5173302 -3.9385655 9.534292 1.3552916 10.790589 -6.242885 -2.988571 2.3771763 1.6012273 1.717581 -6.590419 3.870857 9.251017 -0.45547152 3.8116722 -3.2671928 5.4237094 -2.3023949 -12.129772 -1.1994829 6.506655 1.0591925 1.0069233 -8.710903 0.07414617 12.23476 -11.028812 -0.7125131 -0.6912372 -1.0065614 14.134795 -3.6408107 -0.12765682 -1.5906689 9.679296 5.982595 10.286643 1.2391576 -15.770835 -2.2292867 9.830328 -18.676987 17.846453 7.371435 -3.5672655 12.1750145 5.47516 1.7905706 -17.296112 14.232691 19.114882 2.8235211 11.625342 0.93550754 13.802933 15.993233 -0.5299931 -3.4254415 -2.4654746 5.184084 18.398808 -7.496728 -4.4560776 18.903172 -11.87925 0.38175422 7.692652 4.886776 -18.776539 -1.1033398 -1.0480134 3.1155317 13.831556 11.031916 10.752976 -7.6442304 -11.031006 0.54853356 -17.420803 -1.1889676 3.284998 -8.507044 21.520313 9.516404 -15.300042 -3.3260782 7.7622356 9.363088 7.8114634 -3.689731 -2.5981023 -4.4862323 13.642152 10.192742 5.4465313 3.0293434 -4.841146 2.8181028 -6.0351315 -0.7706788 3.523685 -4.4180765 -2.142836 -0.9251075 1.6590666 -2.242452 7.244272 7.6988754 1.9713676 -0.75532717 -2.2700262 3.8822098 2.5175254 -5.2258997 -3.3401797 2.4382718 -3.3052993 -5.1387434 6.490787 12.6709385 7.459751 5.1350465 1.2836326 -2.8115163 5.561781 9.786158 2.7209873 -0.39053282 -6.149026 1.3998752 -3.3008037 4.461624 1.4466579 4.906022 3.7997732 -2.3150613 -3.1503422 -8.627759 -3.912713 3.4421012 -7.24792 -10.1149645 -4.3572526 -3.0452256 2.7411752 -1.7504945 0.8490148 7.4012675 1.262407 -0.44441 -2.96866 -0.57599354 8.314897 -1.9304103 -5.862274 -6.4612956 1.7448609 -4.58295 -4.8247933 -2.8653178 5.8633513 -1.4777147 3.613369 -1.6542284 -1.6173532 -3.1680188 4.4735293 4.7664127 2.1592062 1.887531 1.3960274 8.361709 0.44133687 -13.075503 -2.8144588 0.5182738 -4.7689285 -1.3176408 -4.146793 -0.5121574 0.60947645 -4.394334 1.9410461 0.8679755 4.3661895 -1.348501 2.9124079 1.5376484 4.8682017 -3.1804426 13.6009 3.7854106 3.308058 -7.382731 1.8809043 2.6802874 -0.2941335 -8.464536 -6.80907 4.163241 6.321538 -10.386481 -3.8433046 -4.9845853 7.6964226 -0.29133824 2.7142625 -5.9769354 15.960623 -5.9161263 1.021088 -11.1402855 -6.081544 1.2094408 1.8836495 7.652731	DTDP-N-hydroxy-beta-L-evernosamine(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-N-hydroxy-beta-L-evernosamine(2-); major species at pH 7.3. It is a conjugate base of a dTDP-N-hydroxy-beta-L-evernosamine.
15940186	5.3079824 7.3195915 -1.8015563 -2.0880516 -4.3652287 -3.782742 -7.2500753 0.34426853 -0.89062715 5.841544 7.3558445 -4.027085 1.7274616 10.634354 3.1555762 1.1874274 11.226188 0.6418555 -6.634519 5.4755845 -4.2258515 -4.601748 -6.559467 -3.1263025 -3.671995 -0.7667749 -0.3749066 11.5686035 -2.7754927 -2.4857283 1.2971218 -1.9630395 1.2899785 5.2562933 6.605722 -0.16569015 1.653497 5.381403 -2.8281233 -1.802317 -4.348307 -0.4253705 8.141847 -3.6513798 2.176507 -4.3550057 4.5180807 -5.0532556 -2.351151 3.2419772 5.8496046 -3.5623114 3.9243793 1.8939623 -1.3528558 7.0414786 -4.5477276 2.9938486 -1.9270314 0.26377144 2.1108778 -3.705197 -5.5459285 10.346036 0.7035179 -2.3340526 0.6652379 1.5404195 1.4650049 0.22506428 -0.5602968 -0.1040654 -0.50122046 -0.3927427 4.0130196 -2.9835718 -3.3693085 12.174284 7.5073943 7.3338275 -0.70027816 -2.4544032 0.41500148 5.352996 0.8449786 -5.7908454 -0.20080775 -4.864822 12.573742 -5.0566406 2.4685366 -1.4200964 -3.243038 1.1128173 -1.7383691 4.280968 -2.2482953 0.36912346 -4.424826 -0.12710677 1.3501532 -8.730944 -8.462609 -0.605404 4.3610067 4.3943877 -2.101327 -6.0563626 -1.5152069 3.1047838 -4.3367357 -0.07622072 0.6255852 -1.0556226 8.007544 -4.1254478 -1.9509897 -2.5891685 4.3454156 6.827874 1.7217299 2.3904293 -4.8676267 -1.990596 8.691775 -9.115352 5.9704456 2.6110334 -2.1668508 5.4037857 1.5387672 -0.28750625 -9.655235 0.9432359 9.750556 3.7199025 2.8195903 1.0785496 5.000299 6.635721 -3.942675 -0.5775171 1.3450747 4.0748944 2.7984376 -4.470332 -4.947049 3.98238 -5.0892577 1.4738121 0.097060144 -1.8829834 -9.82527 2.808205 0.34543914 -0.29340214 3.5946243 3.2459676 2.6517317 -4.3293295 -2.9153357 2.18041 -4.446834 -3.6234946 -1.5312327 -1.712358 9.043031 3.958607 -3.255581 -3.1632519 -2.3535697 2.889 2.188639 -2.7703156 -1.411766 -0.20850594 0.9268161 2.6940594 -3.0588822 4.9412293 0.28080305 1.0675911 -7.844273 -1.791602 5.987281 -2.2451503 -5.3998456 1.8916695 -0.03256342 2.0147076 6.055549 3.0981638 2.0440001 -1.4616777 -2.230955 1.7872685 8.159716 -2.3845174 2.0824006 2.4671724 3.3948169 -4.701453 5.0339613 5.1969595 3.1045706 2.1281786 1.7921048 -2.6869898 2.2189236 4.7121005 -0.8323807 2.563778 -0.53963196 -5.2654023 4.065109 -0.40444717 0.79689926 -2.9955566 -0.3437151 0.77054673 5.584766 -5.690599 -3.071792 0.16853467 -5.09595 -4.938492 1.0172515 -2.448516 1.7871273 -0.3792076 3.2649302 1.563371 6.9431353 -1.7876612 0.89144415 1.9482615 0.02730617 1.964635 -2.3336773 -5.8628597 -1.3823671 -6.7100315 -5.43632 0.40836346 -3.1744165 -2.5618868 1.0961039 2.5770876 -3.423308 -1.4938781 2.8468869 5.380652 2.9249296 0.80599684 0.1145356 1.1131326 4.832906 -6.6595726 1.0619738 -2.8389907 -4.1662536 -0.81262785 -5.2361817 -1.1854694 -8.583516 -3.446185 1.6118134 -1.7134001 4.819867 3.203429 1.1164292 -2.733702 -2.7283013 10.499354 6.8429346 -3.6048384 1.7003745 5.2850237 -2.6002126 -5.2169614 -13.991227 -6.0034356 -7.644826 4.901044 3.8333945 -7.666256 -4.702788 -1.0146937 8.673442 3.366542 1.4623204 -0.72345024 11.8456955 1.873129 -0.45000702 -7.2247686 3.309063 -4.3097434 1.6620663 5.8981633	Naloxone(1+) is an ammonium ion resulting from the protonation of the nitrogen of naloxone. It is a conjugate acid of a naloxone.
3946848	1.0844554 2.248128 -1.2643971 -2.3536978 0.4274438 -3.8774168 -2.5980933 1.5557213 -2.3369374 2.9575193 2.1772938 -3.6513984 0.3745413 -2.5694218 -0.7148322 -3.9735594 -0.7169113 -1.7765782 -4.1628075 0.9616911 -1.9659615 -1.6043048 -2.4528913 -1.4615169 -0.54558796 1.5710979 -0.014859933 1.3466 -0.6976476 -3.634041 -1.235228 -1.4983696 -0.08520277 2.6430666 2.3255205 -1.0146213 -2.1428592 1.7752006 1.8600194 2.5744605 -3.1129658 -0.6955282 -0.57925236 -0.36295956 -3.2767773 0.5260456 -0.8257253 -0.31210914 -2.4380035 1.3294262 2.1335297 -0.37276974 1.3355466 1.7697673 1.6764035 0.71144605 0.6033026 -1.717786 -2.5817773 -1.4569348 1.9593794 -0.68944246 1.2493104 0.28403625 -1.8195752 2.4295049 1.971211 1.0241688 -0.6038318 0.3109566 2.0694478 1.6667897 -4.2212234 -1.4656484 -2.5359545 -0.72737706 -0.6315847 -0.73858374 -0.15781635 3.3941836 -1.8364356 -2.5529 -3.5469968 2.5400245 1.0807607 -1.0523448 -0.19388548 1.5567997 0.12638944 1.2686222 -1.3114588 0.97808564 -1.6606014 0.7035684 -1.6695914 0.13798031 0.24542549 -1.4410201 -0.49816504 -0.0053514093 2.6184967 -0.2780285 -1.9312834 -0.7381996 -0.16232932 -1.3389167 1.5483247 -1.2841991 -0.3685474 0.9291278 -1.3552567 0.47568408 -1.3325576 1.1906755 2.9391985 -0.6977184 3.2578344 -0.5974082 0.8596397 1.8201618 2.2140265 -1.8345028 -1.1737704 0.27880812 -1.5366758 -2.1916165 2.4632318 2.7145605 1.1709858 0.09786719 3.4902606 -0.963677 -0.54373795 2.062536 0.95299685 -0.28976527 0.17416096 0.24116407 4.8071156 -0.04625769 0.49506557 -1.375627 0.82455504 1.2330906 2.6549091 -2.0868819 -0.6201955 2.942666 -2.2549784 0.2876398 1.0097244 1.0641873 -1.1717911 -1.1194335 0.17865014 0.40435043 3.5929146 1.5287507 1.584272 -0.59647095 -3.1162932 -0.22822043 0.2707656 -2.0015326 1.6097398 -3.2527118 3.3837326 1.6121366 -2.035475 -0.05081977 -1.3996453 1.2802125 0.94211775 0.7600405 1.1703964 -1.6523688 1.6837592 1.6972632 -0.73570824 -4.5638976 1.578371 -0.2765873 -1.4628848 -0.7166047 1.126097 -0.045772683 -1.72182 -0.13456386 2.4109735 2.1991646 4.530954 3.8115363 -0.6828823 0.64877295 -3.5774121 1.0503249 1.9060577 1.2361233 1.4158037 -0.72608596 -2.6455333 -1.780704 0.62905884 3.010838 -1.1930255 -1.3632925 1.639237 2.5760741 1.5921879 2.8336115 -0.88955235 1.124532 -0.11233653 -1.3987145 1.9191045 0.27382946 -1.7459699 -0.4266979 1.3691771 1.3418317 0.77605677 -1.8753234 -1.4811354 1.8251171 -2.9848666 0.05584362 -1.1113291 -2.2280338 -3.0785582 1.1811715 -1.6514848 0.41222727 -2.9471765 -0.08138853 1.6919814 2.0114756 3.2240024 -1.292596 1.3187959 0.031067729 2.1512494 1.5884132 -1.2819412 0.28518432 -0.3611344 -2.3313527 0.59167016 1.0656548 -0.35658398 0.13945359 2.645022 -0.8609921 -1.0925122 3.4212 1.2099981 3.056374 1.2494285 -2.6435566 0.51531744 -1.7149786 1.3393763 -1.8425658 0.23797247 -0.81354463 1.8911768 0.9632295 -0.17470475 2.430588 2.1196404 -0.11711825 -3.1768749 1.4425902 3.1539695 1.2113572 0.42359316 -0.68131924 1.8484268 0.31103873 -0.6153856 -0.05814773 0.5695404 -2.3020587 -0.25438488 -2.0326707 2.631967 -1.59052 0.5585205 -0.38642302 -0.24482934 -1.8635876 4.3883195 -0.88681686 0.6956917 -0.95929414 -0.2389626 -2.83607 0.28161275 0.82919526 2.3906815 1.9552896	Guanidinoacetic acid zwitterion is zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoacetic acid.
91826582	8.880238 27.780777 7.9457517 -22.940329 10.31189 -42.01593 -6.1895 23.184256 -5.116618 17.059551 18.345058 -35.79935 -7.5191145 -5.146804 -2.1611977 -14.089189 1.873182 8.699278 -58.095665 17.01509 -30.923845 -34.757576 -12.7456665 -47.721874 -21.013546 24.368065 5.3943677 36.543022 -19.818127 -25.01395 7.8843923 -18.662949 -3.0996768 31.955067 42.673904 18.444098 -20.98136 58.373684 -8.3585825 23.188503 -25.148874 -18.60828 -5.028544 -7.29259 -41.80764 -3.9891918 -8.058663 16.860676 -3.818402 46.476353 35.406292 8.749147 29.299519 19.352747 34.450718 -24.063005 4.441917 7.028511 -7.3574367 -16.12845 0.6004546 -47.391502 12.249767 53.054184 12.56595 4.1836257 5.2130537 -1.7892427 13.834367 -10.186035 -1.6146085 2.2801685 -34.811726 29.247416 -6.9507046 -2.4326873 -26.658375 34.051235 4.645875 11.695545 -38.484077 -15.468297 -4.321902 25.74092 13.204531 -10.048079 25.470573 14.231265 53.876114 -23.29081 6.2745786 20.368261 15.797458 2.465678 -4.174407 -5.329628 18.92157 -3.982949 19.943956 17.942123 32.62883 17.501331 -34.799217 -7.7565317 -17.388182 18.026747 2.0215425 3.6616373 10.496827 42.087444 -28.96913 19.617468 -25.058987 -3.057034 24.109571 -12.369072 -9.516821 20.262827 33.553375 36.068443 46.789955 15.747089 -42.978184 -7.285364 20.150988 -65.77751 47.793346 47.652943 -11.442784 30.781033 42.162407 -14.641643 -31.626125 38.266968 49.70287 -7.3742104 21.842085 6.628426 62.629486 13.622618 -28.575516 1.1780726 -0.3815671 22.571869 62.96585 -58.326317 -20.96244 56.81808 -40.882744 9.956834 23.593983 4.759409 -35.744114 12.477825 -18.779747 20.851038 46.401512 49.701283 70.56987 -8.84914 -54.097282 6.912347 -34.836853 -25.356976 29.789982 -4.325976 57.894745 38.004032 -32.075676 21.221455 24.147633 46.509293 6.8710256 1.0703113 -13.014347 -2.81876 62.78431 33.103252 -42.26512 -47.88348 -6.0741954 5.912385 -29.586435 4.928268 29.191547 12.825791 -4.3218803 -6.479256 25.080591 28.14872 18.047247 51.332294 -4.348696 4.7637525 -2.9250588 12.482272 8.425509 22.370785 14.225602 6.9552164 -27.122766 -10.06877 21.710663 29.729862 16.582815 -22.72989 2.530861 3.3373337 4.353653 19.958195 -8.20161 -8.281215 8.417002 -30.107506 -7.7936063 8.385857 -27.239223 -6.1566734 35.498478 -18.75861 -16.258596 17.283028 -17.624224 28.43047 -65.87793 -5.4822626 -30.2622 7.747464 -18.448914 29.07105 2.1072345 12.94194 -17.373943 -16.080221 3.647045 5.0056286 52.468758 -0.87004364 -30.961882 -4.209057 -4.538744 -9.400327 12.39498 -12.610445 27.094616 10.164035 6.07677 -18.315926 -17.126032 17.664524 25.620367 2.1813738 -10.959035 13.015628 7.1096525 2.503973 20.856585 -43.183598 -25.880058 -5.6448035 -1.663012 -26.136023 2.3870554 -19.44895 26.745716 -5.407658 9.286221 -15.239767 36.898365 -13.823839 -12.699525 -11.47399 7.38794 2.677991 26.083366 47.12348 -18.884184 -30.144156 29.80158 -5.5436807 -15.117495 -10.021654 -8.456515 -3.3745909 37.762905 -0.33020335 2.5533426 -11.074183 29.118237 12.9652 33.507908 -3.94286 41.0805 -7.6558337 14.539767 -49.5999 11.703616 -3.9613729 21.259087 25.274551	Lipid IIB is a member of the class of lipid As that is lipid IIA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IIA. It is a conjugate acid of a lipid IIB(2-).
118987353	1.0384048 3.4522026 3.2612367 -8.074066 -4.592211 -7.1844797 -0.4269596 5.5831184 -4.8215494 5.6071086 7.4346967 -4.1136303 3.0473454 -3.1145804 -2.2756374 -6.4127192 2.057925 -0.5884383 -7.054934 3.5393167 -10.145 -7.3351164 -6.2443027 -9.548848 -4.912309 3.578024 7.194428 6.3124423 -4.1457825 -7.997862 -3.4641213 -6.573788 0.63804305 8.852443 5.9301257 5.552243 1.5128347 6.421117 1.25513 10.9954815 -3.1166155 -6.062223 0.7468184 0.20132448 -8.042052 1.7628512 2.2750502 0.17794338 -5.280308 4.7186327 9.8300705 1.6343944 5.484375 5.780755 6.4680014 1.6236657 3.9558942 0.14853363 -1.2621715 -1.2057477 1.5151815 -3.2086768 3.689619 6.0425386 -4.121087 3.9451923 4.786937 0.18266016 3.839692 -1.5916874 2.8036454 6.4006805 -7.4953055 0.5773152 -5.542441 0.25745082 -6.742254 -1.3757259 0.79566634 5.6373715 -7.7662015 -5.58575 -1.19317 5.239345 4.784536 -4.2612004 -0.9116779 5.7847586 2.0539217 2.050584 -2.0979362 3.6143434 0.34818184 5.6838036 -3.363974 1.0863433 2.5139017 -1.9475802 -2.8469198 1.2587429 4.5244055 2.4558911 -3.9097311 -4.0154533 -3.7557604 -1.9848819 -2.8253136 -1.140037 0.9923281 6.5694175 -6.3008227 -4.8295207 -7.4247274 0.9006102 -0.91276276 -1.0941905 0.3904291 1.286047 3.6789682 5.1291866 5.399659 -2.1076255 -2.81688 -3.0946348 2.009853 -8.144337 8.839583 7.9720736 -1.1656762 3.2373362 8.626859 -2.4582582 -6.901061 5.215825 4.2473993 -1.47437 -0.63034123 -1.703577 13.403614 0.1638565 -1.526365 -2.5180807 4.0150757 10.233977 9.603584 -10.480256 -0.8838338 6.8335814 -6.0364594 0.8855541 0.6251739 -0.003790114 -7.5424666 1.964708 1.2059298 -0.95640355 4.7621017 5.2711167 7.0248585 -2.420591 -10.007925 4.337559 -2.546513 -7.2150197 1.6830446 -7.6918755 7.5283313 5.804072 -7.0153937 2.0843353 -2.2047086 5.33648 0.44082573 -0.84002185 1.5969613 -3.9868107 11.659059 6.441732 -4.827916 -9.513533 8.693225 -1.1232595 -3.6694512 4.081454 4.7244935 0.62556195 -7.026168 1.272992 3.5343888 5.355387 8.661809 9.639911 1.3113872 -4.302891 -4.5056815 3.5092437 3.6044059 1.973252 3.6160629 -0.7575719 -7.232724 -2.6977637 4.0862823 5.972737 -3.6782057 -2.5804474 3.7208693 1.4362236 4.968534 3.7842844 0.13101734 2.0074196 0.94380695 -2.3127627 4.884214 0.99055547 -7.578598 -2.2227464 4.483088 2.9109843 2.0957775 6.3764396 -4.486827 3.810809 -11.390838 0.7057779 -1.1666363 1.635161 -6.549092 4.2352123 -0.85245425 3.4858096 -5.2162247 -4.92826 4.87838 0.6771745 5.944411 -2.1301613 -0.2575895 0.38111508 6.0984693 0.9563987 -0.22394451 -4.5695524 2.3142304 -2.8043983 -0.72405773 0.8763358 -6.924336 4.1425614 8.335955 5.0698624 1.7042837 4.2046494 -2.7586904 -0.66977626 9.038815 -6.3371105 2.2860272 -2.3051236 2.909396 -4.93049 -1.9074183 -3.898077 -0.08355323 2.1455538 6.033248 2.8966455 10.324983 -2.927419 -4.041574 0.75305617 6.5049944 7.619436 7.04063 -2.8903952 1.0347672 3.1419225 -3.2967353 -3.8112748 -8.687102 0.75833917 -6.3486276 0.5653417 7.596926 0.09802875 -1.8817108 -0.003854487 6.053625 0.79847175 13.851062 1.0715038 6.9183326 -3.0039108 -1.3060621 -6.0287266 0.629301 3.0503957 7.1484523 2.1303368	S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-) is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(2-formyl-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione.
20848964	7.126419 5.9595256 -0.50335115 -4.046094 -4.792142 -9.292627 -4.312818 1.4862657 2.763098 9.37651 5.451569 -7.554122 -2.9799337 9.150731 0.84074354 1.107826 10.238224 -3.952035 -12.040081 6.399219 -8.585527 -11.132986 -8.864117 -3.3429327 -10.005722 4.5972753 3.9742234 15.511578 -0.49573714 -7.908 0.087721735 0.75756836 -1.3306735 8.591104 13.26395 -0.69363844 -2.6508887 6.344267 -6.0811696 1.9016118 -8.236063 0.07208598 9.822039 -0.25405744 -4.344739 -1.7015411 2.5575461 0.44888863 -1.9196973 7.8075953 6.368939 -4.904134 8.010658 -1.378128 5.676189 5.227093 0.39430854 6.542483 -2.2044594 -1.0851094 7.5083175 -8.211687 -2.0606308 12.055399 -4.9060135 -3.6555257 3.6161265 5.8829308 2.5852857 -7.069984 -4.6833844 5.187088 -9.183229 0.8586278 2.6340156 -6.2812066 -6.049244 7.959895 3.1846652 3.914237 -4.333019 -3.5845635 -2.2558084 8.284463 2.456832 -8.168562 6.5374136 -2.5699484 11.585644 -4.500371 4.409321 -0.45837468 -2.9053555 2.0360436 -4.066359 5.0975356 1.0010203 1.3838001 -3.988467 -3.959979 3.1882517 -7.120117 -10.328277 -0.37459487 6.90563 5.1231756 -8.955752 -6.4469028 -5.652497 9.295522 -10.34367 2.3973172 6.500038 -0.5341817 8.52094 -7.71124 -0.20561308 0.9616703 7.82036 8.057788 6.1934657 2.183408 -6.559477 -2.4626765 6.404491 -12.918482 11.526925 5.995014 -7.3453183 7.977952 4.568183 2.3960865 -10.798409 4.066714 10.2348585 1.5685897 6.9951005 2.8012898 10.723457 8.220204 -7.1521916 1.5547082 1.7870047 5.1364717 4.5477347 -4.4523873 -7.843804 7.921807 -6.590062 1.2890892 -1.0040153 -0.9145056 -9.032059 1.0612913 4.219998 -2.3539407 10.007133 6.110316 9.220568 -3.5915353 -12.004195 1.3064632 -7.4419246 -5.0126886 -11.489184 -3.8009393 12.21266 4.412425 -8.779895 -2.7788477 -0.51644707 5.545486 1.9658822 2.846341 -3.0750437 -3.3459842 3.3898408 12.05907 -2.4899895 0.7015244 -2.2388144 5.8019905 -7.684634 1.660611 4.876142 -0.044356126 -0.590598 -2.8825228 3.992894 5.1838007 8.86221 9.08726 4.169905 -6.200873 1.5213208 4.902039 6.376298 2.4808536 3.1195621 4.51272 3.517407 2.2113497 7.125828 8.808249 5.3678703 3.6857877 3.4986796 -0.43637216 2.9715607 7.236752 1.5269564 -1.9166542 -7.931157 -6.2071824 0.6532576 3.714168 0.4696494 -4.103936 -0.12954757 -1.6386116 3.2866406 -7.255234 -4.0298367 3.045368 -1.849645 -8.970785 -6.6020455 1.8617386 -0.8748928 6.058774 2.1250339 -0.95743394 2.223706 1.2457643 1.7821537 3.4504197 7.8150725 0.23022859 -1.5927303 -8.163971 -6.0823936 -1.1008332 -4.400204 2.3863738 -2.5564017 -0.5405439 -1.92169 4.3926253 -2.7613654 -6.5783815 5.47208 1.3857397 -4.826686 4.2046075 1.4838117 8.809139 6.1672506 -6.0318007 -1.7588274 3.716247 -5.458129 0.17796886 -2.8871403 1.0622689 -3.3313565 -2.6508813 2.366822 -3.1655238 6.89945 -1.8083225 -2.6302989 -1.5634359 -1.0789133 5.0915303 10.792781 1.8214792 0.06565529 -4.07029 -2.445612 -5.8905783 -6.803198 -3.7974825 2.1169624 -0.86105204 2.2134855 -9.599769 -11.724088 -3.7890084 10.528361 3.3767757 3.8420537 -2.915407 15.537561 -0.43942147 -4.7018027 -14.317761 1.7748808 -2.3676233 4.701095 5.3653936	3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate is a bile acid anion that is the conjugate base of 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of cholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid.
46861568	-0.95772076 5.176148 1.4288231 -7.229125 -2.1656551 -9.381916 1.2338567 7.8631024 -3.6746695 7.1219845 2.6528797 -5.705398 3.1925035 -9.518885 -1.4651865 -5.7523966 4.483549 -0.9316002 -12.070514 6.1907225 -9.1547 -12.205236 -3.2903402 -14.617713 -3.7328014 6.5942965 8.389347 5.895641 -7.173112 -11.045427 -4.1132393 -4.839057 3.3370345 11.1022625 2.3917515 8.901823 0.7267357 11.36622 1.3844066 15.645512 -7.0316105 -1.0925155 -0.3168115 -1.6768069 -11.271035 2.3245895 0.956278 1.7078774 -7.066215 6.643929 7.649166 4.6404214 4.093963 5.4485693 7.850337 2.7206745 4.0833535 1.7234397 1.8030739 -5.115926 2.1756253 -6.613389 7.4396133 5.7911844 -4.7612567 2.676497 6.095283 2.6311364 2.1264324 2.8462462 3.5411258 7.509795 -10.479301 2.7804995 -3.7196758 -3.3714225 -4.9723496 -1.1255476 2.548601 5.587468 -8.57127 -8.549776 -2.9244666 5.510421 7.5365667 -4.931548 -2.2143698 8.225387 5.9440484 -0.54327655 -1.4446458 2.9526818 1.178688 10.265352 -1.4793684 1.0058113 4.229262 -3.8102102 -3.9308066 1.7231501 5.2322636 3.2492242 -4.6805763 -3.5049617 -2.5409632 -2.5450017 -4.8903213 0.88207513 0.64737153 9.223964 -5.4790363 -2.4204085 -9.31367 -0.6123582 1.5408021 -0.99492675 1.5711765 5.8477783 -0.4389854 7.282004 2.7869463 -1.2522566 -6.2577567 -4.341759 0.41715342 -6.26216 10.172682 9.42078 -2.316419 8.467096 9.9059925 -0.3278341 -7.8893733 7.6119313 9.013536 -0.801219 -2.0517416 1.0125691 19.798508 1.3638557 -2.6767085 -1.2389915 1.3221258 10.573795 11.953738 -16.799326 -4.6868415 8.675539 -6.3511395 3.4573379 3.8263109 -4.1855392 -5.838253 4.1596217 -2.501495 3.2460244 12.879694 7.210252 11.716094 -4.0911574 -13.74403 0.93151754 -5.197807 -7.282996 2.6450067 -8.261233 14.628471 8.705617 -9.3459 0.94224405 -0.7417205 5.310557 4.8625536 2.351406 0.98861367 -3.305497 16.03928 11.25041 -11.225513 -10.63346 9.241301 -5.205497 -9.760864 4.804759 7.5409 5.496352 -5.7358646 1.6870484 1.802436 4.1163974 9.960185 9.44768 4.667647 -3.3721287 -3.4245105 4.254938 6.922494 4.6910987 2.3709865 -3.1577451 -11.080885 -4.598365 4.7175293 8.516648 -5.4411836 -5.233437 5.5959277 3.1262918 4.8633494 6.293734 3.5927172 2.9674916 3.1583986 -2.5856972 7.819577 2.5818043 -12.231934 -2.7365115 8.611241 1.3087492 0.6005128 8.37423 -8.15974 7.212744 -13.871561 0.015565425 -3.0852418 9.413907 -4.817932 2.387939 1.5334183 5.752289 -10.4974985 -6.2097254 1.5875019 4.073848 7.1238165 -1.1263027 -3.261593 -1.4770547 4.2916927 3.1490333 -1.0933136 -0.8981465 3.0215092 -6.3962884 -0.02346231 -3.0340648 -6.1602154 2.5018544 13.106407 4.6994295 -1.1759108 3.31435 -6.6732583 -1.111585 9.915239 -5.789947 0.7068948 -2.7636826 0.9736261 -10.501784 -1.448404 -2.4401617 1.9762914 -0.31788602 7.1205506 1.9301395 8.687347 -6.34849 -4.4844356 3.6527064 7.563907 7.492618 8.747466 -1.1419816 -6.991863 -3.449758 -4.231418 -2.1391141 -8.521205 1.6921629 0.02291276 -2.5213177 8.008336 -3.5747883 1.8073728 1.2798215 7.0495872 -0.8300695 16.739798 -5.6230135 6.7990313 -1.9551073 -1.853788 -11.144354 4.6715856 4.333538 11.366085 5.5102468	Staphyloferrin B is a siderophore composed from L-2,3-diaminopropionic acid, citric acid, 1,2-diaminoethane and alpha-ketoglutaric acid units. It has a role as a siderophore and a bacterial metabolite. It is a tertiary alcohol, a tricarboxylic acid amide, an oxo carboxylic acid and a tricarboxylic acid. It derives from a citric acid. It is a conjugate acid of a staphyloferrin B(2-).
44123467	-0.5999796 0.9058141 1.108991 -3.1913803 1.4995522 -2.1881104 -0.5999392 2.3808343 -1.1702403 2.4865217 3.051967 -2.1058671 0.5725222 -2.5946176 -0.19850862 -2.3414447 -1.3603504 0.34056437 -3.0689545 0.1667479 -2.9638088 -2.6362762 -2.4928956 -4.834172 -0.47433499 2.702949 1.9326134 2.370307 -1.6868804 -2.496188 0.18945733 -2.8803437 -0.27507994 2.2405787 1.9998614 2.4731674 -1.0131165 4.780418 0.59068245 2.5996435 -1.0812378 -3.2593741 -0.8755143 -0.72798586 -3.2778814 0.31183338 0.055192396 1.6095643 -1.0557567 3.733365 3.3584187 0.2963451 2.885479 2.2960765 2.6749964 -2.7367938 1.6905502 0.30351248 -0.050965004 -1.091469 0.592051 -1.8013818 1.8761597 2.5011709 0.14685008 0.7902348 0.6226829 -0.6281893 0.8578533 -0.15994495 0.032383546 0.45864254 -2.7376342 1.240052 -1.1199596 -0.12110907 -2.0953956 0.80700374 0.7297085 1.3298306 -3.634269 -2.1034937 -0.83139926 2.5140808 1.5741415 -1.3688757 1.7375491 1.3874546 3.4975023 -0.13313213 0.16247365 2.6237783 1.144321 1.3438323 -1.0866 -0.87039316 1.1991663 -0.21421671 0.8096406 1.0081189 1.8091213 1.8472921 -1.8450352 -0.7516948 -1.6559943 0.6136442 0.07908447 -0.73631805 1.4976296 3.4743884 -2.8486598 0.27601895 -2.8777807 0.46849328 2.4769285 -1.1246796 0.102284424 1.0650234 1.3161587 3.210865 3.6793525 0.7491769 -2.7125492 -0.7763443 1.0866239 -5.096456 3.620101 3.1774902 0.31451482 2.955397 3.643654 -0.4758082 -2.324167 2.6718 1.9900767 -0.64105314 0.8900884 0.4038457 6.849156 1.1313907 -1.637376 -0.48963726 0.9298809 3.4160566 3.8215525 -5.379441 -0.5907612 4.3673363 -3.7177465 0.6511172 1.0662489 0.92163664 -2.5252502 1.184859 -0.68483925 0.40198246 3.9117873 3.0786657 5.2836432 -0.7160821 -4.3188653 0.24073316 -2.3651438 -2.850986 3.1816213 -1.2734467 2.1707878 3.2228296 -4.0144887 2.8258889 1.4611338 3.222321 0.017575085 0.0047918707 -0.002154559 -1.4557558 5.4353523 3.3826013 -4.222216 -5.445585 1.5458176 0.45599452 -1.4170966 1.0144641 2.0267584 1.2912778 -1.0696251 0.25710094 1.950909 2.523941 2.0560737 4.814353 -1.1698235 -0.017822342 -1.8394656 0.88414776 0.27375203 2.2891192 2.3828678 0.8142592 -3.416794 -0.92508745 1.3770089 2.6551888 -0.9500399 -2.174336 1.0764959 0.989089 0.22227779 1.5393114 -1.4656833 -0.062722355 1.2563623 -3.049614 -0.0419336 0.45537686 -2.8472347 -0.44845048 2.5368822 -0.3355041 0.0032333434 3.5746417 -2.15498 2.0661542 -4.326989 0.41717055 -1.5390263 1.2846711 -2.3630414 2.5852222 -1.6396849 0.95977485 -2.9671953 -1.7350042 1.3382292 0.6437969 3.0307877 0.038110446 -0.74866813 1.2969613 1.7153445 1.0935327 1.1306915 -1.3749537 1.1248667 -0.31004634 0.1336406 -0.5156208 -2.2383444 2.6662567 3.0290961 0.07083692 0.5680085 1.1499453 -0.5224842 -1.2075027 1.9350191 -3.9111943 -0.27687007 -1.1485192 0.95457536 -2.3654416 -0.4131966 -1.5966824 1.4378686 0.16932501 0.954468 0.385144 4.09654 -1.0146607 -1.9898046 0.024979882 1.6880846 1.5549678 1.9889003 0.625643 -0.9673143 -1.1543101 1.1849293 -0.30661815 -1.8271558 -0.1538642 -1.3263404 -0.6769599 4.119048 -0.31218377 0.103238165 0.7572017 2.7595227 0.8181068 4.646361 -0.21214 2.108536 -0.42786157 0.62256545 -4.4410233 1.024789 -0.02288834 2.6673758 1.4891056	N-acetylcadaverine(1+) is an ammonium ion resulting from the protonation of the primary amino group of N-acetylcadaverine. The major microspecies at pH 7.3. It derives from a cadaverine(2+). It is a conjugate acid of a N-acetylcadaverine.
45380430	-2.8276255 4.6070457 -5.488563 -4.461964 -0.28769478 -6.864955 -10.376393 0.9047377 -4.7178698 4.0670657 8.682158 -7.4712377 4.0579014 3.4242861 4.106618 -1.7198088 4.072326 -1.972399 -15.118919 7.560152 -5.0048695 -3.2765815 -1.1273773 -9.806879 -3.0292933 -2.7044725 1.4418265 11.695124 -5.44586 -8.247251 -3.3336234 -2.9802175 4.767791 6.525128 1.0722742 8.479378 2.8213573 4.071736 1.591171 2.0026984 -3.5894585 3.5063581 -0.8698261 -3.6538408 -2.7464879 -6.0576653 8.426599 -8.7181015 -3.6506917 4.005308 9.587304 0.29393846 6.882108 4.466905 4.3591175 0.7821656 -6.377203 -3.0492897 -6.439767 -1.6626785 2.3165827 -1.3621744 1.6027763 7.0164647 -3.3756185 5.468983 1.6337271 2.8332653 0.1464874 4.4417834 2.8127663 6.7436996 -8.513235 0.3382885 -4.4364 -1.6286083 -9.160971 5.692822 9.299223 12.051515 -1.0572896 -5.178965 -0.8724481 3.2628324 -2.0960686 -4.1434402 -0.5195082 -0.12221561 11.355024 0.4598419 -3.5779655 -4.383576 1.8876876 7.058789 0.15011719 1.844029 1.2563884 -1.8734534 -5.8565745 0.6236377 2.8411822 -2.2910788 -8.981023 -4.931458 3.8557878 0.44399893 1.4424158 -6.347879 1.665948 4.783293 -2.5723875 -5.324751 -10.768487 -3.9935415 4.1173477 -3.947416 4.357046 5.033689 -1.4041911 5.5310125 3.2857394 -5.9972568 -1.5594401 -2.3427887 8.407944 -7.572128 8.930242 6.1755724 1.3057704 5.0569825 7.2246523 -1.4212797 -10.154142 10.4947195 4.240619 -0.16209671 -3.784925 -4.782364 6.0131736 5.37612 -2.2225137 -0.5592433 -2.403597 1.4015648 11.180686 -14.571315 -3.2367938 5.4452686 -10.031693 0.76568854 5.8476405 -4.750709 -9.601996 3.3285062 3.635174 0.1219413 5.0921035 2.002874 3.438666 -7.3890367 -7.0008354 -1.197241 -6.764215 -2.6661687 6.329721 -4.565254 14.837951 9.308104 -7.3140254 -4.3740115 -0.9290236 3.078657 8.377315 0.48066318 1.7784709 -5.3959603 8.823597 2.4197936 -6.9494967 -4.5391135 8.344011 0.49066016 -4.15763 -3.5246089 5.178925 1.2706809 -10.536352 3.377483 -1.2705375 0.25363696 10.259507 0.3414451 0.97363925 -3.151656 -4.820889 -1.2651465 5.081077 -2.8439288 0.76009786 -1.4939526 -1.3064144 -10.663625 3.8499196 4.9934535 0.2483299 -0.33257177 0.85602546 -2.4914582 8.846001 1.2501014 -4.8444147 7.9378204 6.5528846 0.5191006 5.5608454 3.796076 -5.4817495 1.5776526 -0.4982016 -1.8956611 4.3353343 -7.0362515 -7.3958745 -1.8803375 -10.021784 4.1335173 7.705807 -4.6422772 0.29003185 -1.171738 4.209107 9.874602 0.18608463 -2.9685411 -2.47267 1.6500156 -2.5372229 -2.1661296 -3.6497884 1.5875154 1.9365199 -5.480065 1.9749807 0.12989296 -2.6498587 -2.7464888 5.4235177 -1.2652757 -5.3308277 4.7172394 1.0752252 6.642179 5.0532103 -2.6329281 -7.0099425 -1.4636953 4.501013 -4.5122128 2.2039335 -5.9401917 0.22806536 -4.1678567 -8.265857 -0.43259197 -7.6948605 -1.5769595 -2.3407009 5.5640154 2.6006682 4.5528927 0.46213162 -5.643296 3.399786 10.424971 9.468003 -9.8498 2.199398 7.3622456 -1.0709097 0.53220946 -14.0677185 -5.49013 -8.290011 6.657924 5.17351 -1.431213 7.997283 -0.19410682 3.956549 -0.31737405 5.241274 1.6346872 4.7394795 -5.6741896 3.6218166 -3.2332008 1.1488047 6.7555227 1.5356718 5.496485	Fenaminstrobin is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[({(E)-[(3E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A broad-spectrum fungicide. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an olefinic compound, a dichlorobenzene, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
3256859	1.0915426 5.638107 1.2696943 -6.3422832 1.5997884 -7.7176423 -3.56739 5.9231853 -2.618397 3.66413 6.727605 -6.502672 1.923145 0.057449788 1.3865498 -3.7961583 0.034043998 1.1946403 -7.3029346 3.1852858 -7.7108774 -7.3237348 -1.9414814 -9.866379 -1.1038699 3.7632904 2.5960255 5.930759 -4.0879464 -5.8282075 -3.402175 -5.529206 2.336151 4.6756206 1.2057993 5.7851725 -0.47762817 8.58555 0.011085613 7.127229 -4.522784 -3.9856753 1.1365284 -2.0955844 -4.568144 0.9357217 4.126996 -1.4342595 -3.2847977 4.119392 7.51142 1.2582374 4.739046 6.182374 2.7521653 -2.1923537 0.8982723 -2.6345828 -2.664698 -0.6790772 0.18784209 -2.797203 0.5427789 2.0003855 1.1146114 1.0879202 2.4344997 1.1299839 0.9337952 1.028383 1.8009288 -0.58845484 -2.3335996 2.2625942 -3.4583528 -3.8904765 -2.6393144 2.8556018 5.549589 2.5372713 -2.2941043 -7.582915 -2.0942569 1.3381294 2.8902102 -2.2700262 -0.9571928 3.1422257 5.2718716 -1.128337 -0.46217886 1.465113 0.46226 2.4651396 -0.65910214 0.96674424 3.3859332 -2.2216625 -2.8706279 1.7944212 1.4051399 0.13641533 -5.0311728 -2.4128618 -2.9016726 0.48409843 0.124760225 -4.1117525 3.8980608 3.5873897 -6.964218 -0.25939667 -4.8778954 0.13344185 3.375125 -2.2658732 0.16856927 -0.24197002 1.4429346 6.6682944 6.8544655 -0.7379312 -6.455461 -4.752068 5.314146 -6.918974 5.407794 7.220775 -0.23173949 3.5134575 4.780928 -3.9200356 -5.5093303 3.010632 4.4168787 2.1380415 0.6897671 -4.46214 10.312799 1.898963 -0.67427313 -0.66850823 -0.36451706 6.5656724 9.793006 -8.707421 -1.2883266 6.957324 -4.972521 1.6038995 5.6182866 -2.339263 -7.193081 -0.5804037 -2.4820473 1.7712224 7.177477 3.9671981 4.522705 -2.4598477 -7.7866387 0.9072873 -4.538363 -4.288109 5.7698526 -4.5376277 7.8922763 5.5440383 -6.4540033 -1.0006297 1.5119615 3.4303606 4.1558776 -1.6567783 2.7333035 -2.0200014 9.782455 4.1851397 -6.7961726 -4.0043044 6.093357 -0.9135784 -6.412745 0.27092785 4.0489936 2.2615728 -5.29684 3.208832 0.6066251 3.6949413 6.761764 6.2452555 -1.1974567 -1.4268676 -8.098083 0.3184477 2.862243 2.4825141 0.20804316 -2.3239787 -6.3537884 -6.1935344 4.0005465 5.0869813 -1.5949515 -3.35864 2.075535 0.3625176 3.759706 4.755592 -2.981868 3.5594454 1.6407305 -1.4932789 3.6816373 -1.5466708 -6.297623 -1.1304624 1.9154454 -1.53677 1.1492794 -0.10493872 -6.1539583 1.277445 -8.455258 -0.40457648 6.2017546 -1.208165 -2.226233 -2.4690142 0.36162138 6.0211678 -2.660259 -3.1755204 0.7308448 1.3528161 2.0053384 0.71542776 1.0359714 1.3591636 3.5387874 -3.3052962 -2.2235465 -0.40607914 3.173129 -2.3172288 4.2754126 0.026258416 -4.412358 3.9614437 5.004831 4.9660177 2.2658932 -0.5896353 -5.2812533 -2.7106833 6.6534863 -6.0832367 -0.50465626 -7.5242376 2.835008 -6.621354 -1.1037908 0.87292325 -2.5141864 -0.21672826 0.4548669 0.77465594 5.541353 0.55507815 -0.7223121 0.84939027 5.8775287 9.059786 7.94417 -1.1197765 2.692136 0.30258495 1.1297613 -1.7871869 -7.4511485 -3.2822373 -3.945167 1.0121219 7.4793553 -1.6478297 2.9590547 -0.0040180236 5.1770663 -0.20172037 10.147689 1.5466493 4.6519666 -1.8651195 3.2936666 -4.6932936 3.1032753 -0.22588666 5.387966 3.799593	6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate is a monocarboxylic acid anion that is the conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid, formed ny proton loss from the carboxy group. It is a conjugate base of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid.
71581093	-0.6250057 4.1902537 0.27842447 -2.5358558 -1.9177738 -6.09122 -3.2870276 1.7559347 -3.8643847 2.0669668 3.266066 -2.650021 0.4538118 -0.23992535 0.41646385 -1.8208624 -0.56805766 0.11437674 -4.556998 2.6124327 -3.783213 -2.5422082 -0.43657404 -4.044267 -1.0797517 0.0103805065 0.9408113 3.3542275 -1.5563407 -3.970084 -2.2523944 -3.2082295 0.82031935 1.497864 0.16352364 3.1273491 1.2982094 1.5433031 -0.5480827 4.0949464 -3.2971153 1.8301278 1.5862865 -0.81028306 -2.7669756 -0.3487165 2.955627 -0.87053055 -2.4096537 0.97391224 5.497212 1.0442629 1.0935793 1.3247576 0.092968225 -0.19942142 0.03578467 -1.9132354 -2.1969774 0.22430861 -0.18795443 -0.57362455 0.7319775 1.3573831 -1.543663 2.7539792 0.70974565 -0.48924565 -0.024844198 1.1686847 0.78217435 4.5878477 -2.984304 -0.11091973 -2.2944887 -1.2316034 -2.8821154 1.3241583 1.1628146 3.9643905 -0.41833454 -3.4249976 0.39974356 0.19261035 -0.25353354 -2.719649 1.0106492 0.15895398 2.9508185 1.2842395 -0.4795071 -3.5780993 -0.878517 2.9149508 -0.46811002 2.017803 0.28657523 -0.86697906 -5.133407 -1.0396528 0.33198756 -1.3661786 -2.8573267 -3.4704165 0.94552696 -0.83871436 -1.7295332 -1.8538063 0.41652524 0.8829947 -0.22770944 -4.230889 -3.532191 -0.2899535 3.534209 -1.3613847 2.4749227 1.4929041 0.44847426 1.8806113 0.22966193 -1.3133214 -3.2941782 -1.3394407 3.0436459 -2.9634652 2.7694728 4.7795205 0.53193647 -0.4417222 3.6439047 0.7280296 -5.0519304 1.8716313 3.0131588 1.2200212 -1.924909 -3.4378974 2.409141 0.49134484 -1.0808781 -0.1703814 -0.34473926 3.4073806 7.3650727 -4.9926715 0.26010334 1.0316054 -1.1974304 1.3751276 3.9227023 -2.7419827 -6.3833604 0.27874154 0.9953482 0.6170274 3.3251486 -0.01936844 1.0672075 -3.679516 -2.6459143 0.31223267 -1.1326189 -2.4534924 1.4451406 -2.8456066 6.857704 2.0163646 -2.4745524 -1.4197534 -1.2466619 0.48981 3.308438 0.15903611 1.6974279 -2.1851642 4.093233 2.0585148 -3.1394775 -3.4280925 4.697145 -0.6590886 -4.3453116 0.4765579 1.5649354 0.4404456 -4.804139 2.0452676 -0.10665798 0.6915516 4.4582567 1.1487975 0.778839 -2.1776714 -3.799813 -0.33627212 3.8949502 1.2529771 -0.8347304 -0.9394181 -1.9112287 -3.903316 1.7135146 3.063784 0.8777833 -0.6131515 1.9387193 -0.25132877 4.3157682 2.6034966 1.2885034 2.1768222 0.3301884 1.2286682 3.2868984 0.52490455 -3.838005 0.5942667 1.3370634 -1.1210332 1.8270485 -1.7684135 -3.2519805 -0.6161537 -6.1329074 0.58900714 2.5774064 0.7994898 -1.9556339 0.41139913 1.6574192 5.165184 -0.5550476 -0.6698037 0.2276473 -0.862883 -0.7968167 -0.88167787 -0.59064096 -0.9441918 0.9839395 -1.608169 -1.601747 -0.49418864 0.9845614 -2.6093805 -0.07978918 0.83091456 -3.44583 1.4714922 2.604794 4.1440535 0.7395555 0.39306498 -2.717736 0.41744107 2.713614 -2.0110953 1.2076049 -2.1901016 -0.27643043 -2.505168 -2.0387776 0.00073975325 -2.7440724 -0.17674851 -0.8166342 1.0104693 2.0172067 0.08947764 0.9526572 -0.5417688 1.0427972 4.670308 5.573367 -1.6852615 1.3231074 1.1400065 -1.5595942 -0.34151042 -3.8577726 -2.735868 -2.3755507 2.4482143 2.4946475 -1.0930336 2.3363538 0.4331388 2.1856213 -0.34364957 4.034888 0.3879767 3.4799702 -3.170035 0.1504502 -3.4575026 -0.24015845 0.33004332 2.5132947 2.346359	(S)-3-hydroxy-2-oxo-3-phenylpropanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid.
25201364	-2.923431 6.141961 0.32201284 -2.754445 0.9158539 -17.471924 -5.0110407 3.479556 4.8614035 2.4838548 6.7694454 -11.370579 -4.9905066 14.567963 8.536898 -2.231476 6.9834642 -4.167232 -21.382341 9.188624 -6.6453495 -12.240507 -4.5827093 -8.311719 -1.9795048 0.36864665 -0.6517641 8.603544 -2.025838 -4.7088504 -0.3783697 -1.1232076 6.210969 5.8869333 8.017761 4.3158884 -1.7893875 5.747207 2.5590875 -1.232723 -5.759166 2.3152916 -1.9662943 -6.270666 1.9102833 -0.63760346 7.669315 -0.8287884 1.1216993 14.628409 8.593004 -0.9942405 5.957853 4.8662586 4.205255 1.7391616 -7.5147824 -1.8833908 -4.572765 -1.2558894 -1.6636838 -4.939479 -2.2330046 1.0777174 -2.845658 0.23719001 2.333128 4.1399727 -3.222493 0.814471 3.8102102 0.6911576 -3.604317 2.705139 -2.5941787 -7.324926 -12.550065 15.238274 7.6141467 7.633437 -1.4366765 -8.629549 -1.7660604 0.37707254 2.733635 -1.0586783 3.7947705 -0.45390692 11.788834 -6.0927815 -1.4933416 -7.906255 -1.5390834 -0.4470746 1.3599683 -1.987266 5.1000285 1.5100163 -5.855411 -0.10324748 2.4610615 -7.734275 -12.708011 -2.5212348 9.759329 3.319225 0.40285885 -2.5393376 3.998614 -0.16308895 -7.54005 1.3824313 -0.15154678 -2.064991 14.216944 -8.467629 -0.6677831 -0.34204102 7.8261156 11.208308 8.68444 1.2873011 -10.635042 -4.9041643 10.18621 -13.807459 9.961165 9.373573 -9.541296 4.3545227 2.913409 3.2211418 -11.801838 6.4980097 19.253859 8.102257 1.1992869 -6.9137106 9.123821 12.974427 -6.075716 -2.100306 -0.64785475 7.727849 20.07351 -8.56217 -4.3957124 7.276583 -10.520505 0.8618327 13.522338 -2.2598567 -17.818892 3.2727203 -4.921856 4.8685904 12.978541 4.423731 7.425523 -10.021876 -8.874046 0.79594076 -4.900485 -4.090153 12.961419 -4.0240946 22.182169 6.7078376 -5.473585 -4.181663 3.5316503 6.435989 10.344246 -4.7034965 0.4038102 -0.5802453 9.616383 4.59289 -4.4412923 2.8761766 -0.15004613 -1.2218828 -13.213857 -3.6189911 3.281549 -3.5453115 -4.2247543 0.03871478 0.2817394 0.18936227 8.982502 0.72438115 0.998527 4.271472 -7.566015 1.754516 4.59593 -1.3488402 -2.201827 -2.0744293 1.6309323 -9.743885 3.9659998 8.060207 1.6760222 -0.8140071 -2.5480707 -2.1229575 4.841735 5.45992 -1.6456954 5.5126905 -2.8794794 -1.1174191 2.5219023 4.6140037 -1.8150067 4.7255006 0.38175553 -7.0359826 -0.08574591 -9.919772 -6.1707306 0.8653797 -6.878167 -5.179144 5.21255 -2.955751 4.693986 -4.4208198 3.4308882 10.116097 4.832596 -0.729959 -5.975644 -1.7146572 2.1098266 0.8225669 -4.728406 -4.5886464 -0.84081656 -7.9212513 -6.0409937 -0.2632476 5.9526854 -1.2601221 4.864036 -2.7468514 -4.0925746 0.9983094 2.1274462 7.1396303 0.72800404 2.466214 -1.0432298 2.7029688 3.6404693 -11.5293255 -1.2593803 -6.3246264 -3.4992352 -7.6011577 -3.3832304 5.6189394 -7.518167 -2.2717729 1.8532277 1.9125509 3.951703 4.6288643 5.0793004 -1.6425622 -0.059200138 11.952223 16.775652 5.525012 4.9554477 2.0016057 4.55932 0.96674174 -7.669207 -9.215871 -4.4832783 6.5881767 9.006552 -8.795605 0.9818306 -1.873108 12.435155 4.317913 2.266556 -0.80646104 14.269394 -2.8975246 4.8823714 -10.047694 2.0653229 -3.0854778 5.551861 5.597618	Kaempferol 3-O-beta-D-galactoside(1-) is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-galactoside; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-galactoside.
122162	-2.9077237 5.030042 -1.1588272 -3.4601269 1.6969581 -5.980007 -5.6271915 3.7211626 -4.6424513 2.4544299 3.5289118 -4.334855 2.731195 6.321649 3.9736602 -4.1889377 2.702251 0.8541653 -7.6736217 3.4661179 -5.5249805 -1.8643479 -1.5169768 -8.389934 -0.24878126 -0.5126642 1.464845 6.7425942 -2.9241467 -4.288126 -3.5318334 -1.7501739 3.0532026 2.1321664 0.28758577 5.7019935 3.1279533 3.601803 -0.18001626 1.6252189 -1.5891107 0.68961847 2.0834346 -4.396045 -4.314068 -1.9854548 6.1889725 -1.6216284 -0.60925454 3.2772133 5.6594157 0.27812082 2.9420447 4.368342 -1.7652577 -3.4225297 -1.5332413 -5.497143 -4.8722696 -0.1731696 -1.4202436 1.1982833 0.59668744 2.8504677 -1.0702192 3.791611 -2.612075 0.3855599 -0.4454828 1.751662 0.13620776 3.2058825 -4.4734216 0.12723063 -1.882362 -1.5518365 -3.8509982 5.626345 4.7892466 7.113388 0.89944947 -4.1895795 1.5842344 1.1252279 -2.5439475 -1.0323478 3.0988622 -2.342329 6.1132927 -1.4131106 -1.4569747 -3.321857 1.2566957 1.7240366 0.5842414 1.2169498 -0.75665 -0.64449453 -6.3957763 -0.0007330775 -1.6436096 -2.0513554 -5.8992825 -3.5229015 3.1822386 1.1408404 2.428659 -4.26572 1.7267506 2.2398174 -2.3881378 -4.8558645 -7.480529 -2.8301117 6.389166 -5.7634497 5.225111 1.2001203 0.6775604 7.974008 2.4224546 -0.31638318 -7.161557 -1.5557919 8.48169 -8.27921 5.0691013 4.730854 1.8268585 2.9206095 7.9851074 -0.22854269 -8.600834 3.64804 7.759864 2.1678364 -3.5408788 -5.6941214 4.950847 6.357577 -3.4742897 -0.9529144 0.90553206 6.4108205 10.351015 -7.719199 -0.2868745 2.0505016 -7.885753 2.913108 8.617258 -4.121041 -13.922366 2.271436 -2.1615903 -1.5159097 5.320291 1.1971773 3.7904155 -8.979976 -3.2440138 0.9275674 -4.2115192 -5.599002 5.9860106 -3.029703 8.9446535 4.159449 -3.1980321 -1.9861989 -2.0286908 -0.5088395 5.936555 -0.7581256 3.5150027 -4.7635255 6.1799164 0.9586504 -7.1777534 -2.7668178 9.367454 -1.4481214 -4.56717 -0.9717581 5.9699435 -0.40548658 -6.9370804 3.5492039 -0.87372696 -0.21794534 8.827108 0.36289868 -1.2718574 -3.432443 -5.351472 -0.47977638 3.9893935 0.13371554 -0.60193086 -1.3666353 -0.68937725 -10.105142 2.6659873 3.4675457 -0.9724331 0.6238391 2.173417 -1.5692619 6.2835727 3.0077026 -1.2578888 8.080085 2.8869524 -0.22455223 5.867157 1.170657 -3.565137 2.479693 -0.27946156 -2.1603537 1.936648 -6.249949 -6.597856 -1.8768857 -9.113742 0.9519099 5.9397674 -2.179024 0.49273023 -3.2351077 -0.047824077 6.4009743 0.9210188 -2.9386265 -1.3093041 0.07178475 -0.39752775 -0.6101469 1.8852986 0.32712877 2.6724634 -4.085014 -2.7582448 -1.3830434 -0.24942267 -3.046527 3.5926473 -0.42032522 -3.7752619 4.1241937 4.33367 5.286152 3.2936249 -0.7489301 -5.0180507 -0.5183829 5.3342385 -6.364484 0.635653 -6.6686773 -0.15144882 -4.4340277 -7.253378 2.766335 -6.658499 0.32936716 -1.2613524 2.1629229 2.902512 3.0445 1.3185295 -1.1702796 3.0317993 8.618432 9.3157835 -3.9135866 2.3893573 5.340159 0.69316375 -1.3864758 -7.660865 -6.8440495 -5.63812 5.3875966 4.9621615 -3.0782642 4.936955 0.052336887 6.562284 -2.1087627 3.9803128 1.8326266 6.7852683 -2.117625 2.1747506 -3.9330235 1.6628933 0.9285656 2.1818912 4.0301194	Luzindole is a member of the class of indoles that is tryptamine in which one of the amino hydrogens is replaced by an acetyl group while the hydrogen at position 2 is replaced by a benzyl group. It has a role as a melatonin receptor antagonist. It is a member of acetamides and a member of indoles. It derives from a tryptamine.
3002216	-1.218702 10.047446 -2.968062 -6.6387315 -11.322616 -17.656862 -7.47299 -0.16715367 10.92914 9.140451 10.339133 -3.641511 -2.339413 11.931708 4.454074 -4.2415905 15.383237 -3.4997091 -27.531685 5.9741893 0.513386 -21.230696 -12.710048 -0.45725143 -11.888497 -6.6160774 1.2390765 19.265974 2.3506193 -13.228385 5.6146474 -6.9716163 -2.8783596 9.317453 17.721388 -0.18406782 -0.5912882 13.195449 1.2583799 -4.86072 -6.111978 16.475327 7.61438 -13.998155 -4.7584724 -12.880309 0.36393383 3.2174041 1.2270663 15.110181 16.42254 -8.795135 10.485476 5.0385084 10.150061 5.2260985 -9.601556 4.63578 -7.6323156 -0.7756308 8.194708 -6.271637 -2.5233848 21.038233 -12.171775 4.364974 13.115058 3.8370616 6.83284 -0.463117 -6.9520493 5.250859 -17.125055 2.990279 1.7353048 -1.5047565 -20.906717 19.222483 6.394158 14.540308 -10.584556 -2.6495311 1.0984167 12.686951 1.324318 -9.285194 7.8164315 -5.9548063 21.07216 -6.7977767 -3.3611627 -1.3003693 -4.650067 4.242232 -8.688595 2.3796136 10.66392 6.4015803 -1.2312548 -9.133238 5.9904284 -13.93395 -15.454145 -3.6940255 8.540101 6.889295 -1.9996263 -17.085882 -3.1142695 10.427663 -7.1201005 1.3336772 -3.3816476 -6.684361 20.52253 -9.705482 -0.20974395 7.4305134 10.8488035 12.974509 1.7353425 2.2263763 -4.1712832 -3.1278882 12.553357 -25.64612 23.015177 11.362853 -3.6006339 16.751179 5.9889455 5.698428 -21.669073 17.25273 27.838736 8.8095 2.6908872 -0.6373228 21.199043 21.04461 -4.8833055 -3.5061872 -7.394038 4.584522 14.918334 -20.607365 -7.9369082 10.650386 -16.281738 -4.6490927 2.2179615 2.1332495 -23.472082 7.5063643 5.901118 -2.0784519 15.982913 8.038029 18.293377 -15.095353 -18.946674 4.0283084 -6.8687916 -8.497824 -3.0001879 -3.0191636 31.491535 15.73191 -24.35319 -2.7655272 9.717734 18.195719 7.5727854 8.385876 -9.036625 -8.037094 9.487573 18.303972 -6.8483186 -1.3151519 -4.689694 -0.040567838 -20.43231 -0.6019257 0.6016416 -3.107374 -11.993345 8.463376 2.5331001 -0.43717957 13.331867 7.812053 4.161671 0.43281078 8.981329 -4.4850526 16.94478 -0.15091789 1.2672105 7.866808 -1.6387743 -5.1717196 3.6475043 20.293211 3.3393567 4.187142 9.407722 1.9553001 10.082571 10.4560175 2.019588 -3.2761168 -1.7588117 -12.797248 2.094647 10.102994 -0.3192595 0.9203524 5.0173993 6.032244 2.4376488 -7.736588 -10.18298 6.0815783 -7.910549 -6.005412 -2.2511845 6.0477734 6.5932994 5.5282354 6.8310013 8.5389185 2.933539 -2.9549835 -1.4191067 5.7564945 4.5385575 -1.2150831 -12.941888 -10.574091 -3.4369307 1.9182657 -11.167773 1.684879 1.2230948 -7.9005117 2.0315723 2.0680895 -9.015624 -10.10895 8.434981 4.707043 -5.61748 2.8983898 -1.3266149 7.2635355 1.1205273 -9.249145 1.5064051 2.8071036 -8.272889 -5.1031055 -3.1027446 -1.5879865 -8.473392 -1.4868096 -3.9135158 3.950698 7.7952824 -2.3389163 2.0281622 -9.242425 2.606918 16.415268 14.958 -1.076492 -2.813064 0.5886166 -1.3206578 0.3774902 -20.438093 -5.179659 -4.6967688 11.51532 4.721772 -9.794295 -4.7216454 -5.877107 14.375081 4.7359295 11.471222 -4.4674344 24.527515 -0.9922532 -1.9312077 -26.108059 1.4469584 -5.471646 5.2138567 13.410629	Neoeuonymine is a sesquiterpene alkaloid that is isolated from Euonymus Sieboldiana. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
5282897	0.6434557 2.312391 -0.1328949 -2.6827903 0.009526767 -3.2982466 -0.57089484 2.6801164 -2.493134 1.4883307 2.2614756 -4.997582 0.6355491 -1.0833939 -1.0652955 -1.5879877 -0.5721853 0.9614358 -5.1362214 0.898405 -3.4022286 -3.4450698 -0.036384344 -5.6943016 -1.4877412 2.4328015 0.9060107 2.8634722 -2.6643252 -3.0200195 0.18359895 -2.3234627 -0.09964199 3.373805 2.6286945 3.3346896 -1.8637462 4.9437904 -0.8564808 4.291948 -1.605637 -2.611022 -0.24198896 -1.1160661 -4.389804 0.5169581 -0.86487716 1.4998611 -0.553387 3.5120234 2.962938 1.9218628 1.75188 2.911933 2.3194818 -1.6464397 1.1247727 -0.06876817 0.42683145 -1.442275 -0.9851396 -5.0376587 1.915007 5.665988 1.2195052 1.203713 0.94006157 -0.635635 0.79328585 -0.18692705 0.71617436 0.21687248 -2.6542165 1.7950585 -1.2653459 -0.26180992 -0.9124471 2.1478746 0.6374131 1.024973 -3.31452 -1.2958573 0.3153295 3.0981054 1.3213778 -1.8619505 0.9722303 1.7831233 5.3515396 -1.4904745 1.1190907 1.5816543 1.3608437 0.35520187 0.5638311 0.9623775 0.37059814 -0.43177986 0.6560631 2.2952225 2.3661716 1.7631752 -2.747176 -1.6769422 -2.5998492 1.6106821 -1.1425155 1.8264656 0.36587545 3.349792 -2.231346 0.57363725 -3.2267091 -0.584938 0.2544724 -0.9413645 -0.2627502 2.6430967 2.8293853 4.1034245 3.8807647 2.0250487 -3.3393164 -0.98040944 0.9769831 -4.575155 3.5963302 5.192864 -0.47399485 1.6242821 5.119749 -1.1405649 -3.0782058 2.2424707 3.8353903 -0.4923432 0.86185724 0.97831804 7.2051516 -0.38584232 -2.8651304 0.56291944 -0.19189826 2.891966 5.4584756 -6.877729 -2.2379441 3.53785 -2.5052028 1.3916458 0.64653176 -0.48696727 -4.0741568 1.7270769 -0.88912463 1.2373604 3.9863713 4.09454 5.4513617 -0.12223873 -4.5737267 1.1076916 -2.0064213 -3.2301452 2.422414 -0.41873232 4.3846264 3.1935012 -2.5041394 2.2874238 1.1745993 5.0679693 0.12400161 0.55789906 -1.3911277 -0.37013447 6.9169497 3.8721755 -5.420911 -6.4853425 1.2013639 -0.47284192 -3.7268043 1.4508938 3.828243 2.0821438 -1.5510858 0.0547899 2.7272747 3.671549 1.8972541 5.6073046 -0.40352896 -1.1675487 -0.09699298 0.783108 0.98441505 2.6989884 1.5215356 -0.17687754 -2.7761605 0.1040442 1.3227174 1.7838756 0.25667378 -2.5513325 0.6262752 0.29662004 1.2192645 1.4876944 -0.3707108 -0.39543658 1.6516013 -2.7922034 1.0941095 0.039831296 -3.9717762 -1.427478 3.8899148 -1.8773954 -1.923622 2.76526 -2.390654 2.8275592 -7.6596236 0.6255858 -2.7831805 1.4138522 -3.0234585 3.0953047 0.52538705 1.514202 -2.3268833 -1.8480725 0.92002255 -0.18481112 3.8100019 0.0026825927 -2.4173288 -0.31192973 -0.7852614 -0.5267484 1.411467 -0.24818295 2.1230872 0.14300612 0.49951786 -1.3759373 -2.567143 2.1403081 3.2174494 0.40267384 -1.1396755 2.0762174 -0.14537367 -1.3732387 2.9098742 -2.8445323 -2.017778 -0.7608791 0.7579277 -2.7398906 -0.8927188 -1.9939928 1.6542572 0.67570525 1.6672606 -2.3796055 3.7148204 -1.9958278 -0.87820137 -1.661572 0.20961052 1.5570445 1.8294681 3.518951 -1.9195067 -1.5938802 2.1772547 -1.6034434 -2.9472923 -0.23190397 -0.46037054 0.108983785 4.514448 0.8006236 0.52933925 -0.49568725 2.9916515 2.1860995 4.3113375 0.00592947 3.567494 -1.7514524 0.15759024 -4.45511 1.3859794 -0.54703194 2.6423824 2.2261992	2-hydroxynonanoic acid is a monohydroxy fatty acid that is nonanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a nonanoic acid.
5281645	-2.8015776 4.682484 -0.006944683 -2.2258706 0.2824897 -14.914994 -3.5075219 2.7767496 5.112801 2.4069357 5.2881494 -9.925681 -4.1006055 13.786378 8.319452 -1.0011455 8.405851 -2.8927202 -20.242666 7.954273 -5.7663345 -11.412287 -3.1977944 -7.1026807 -0.8601651 0.7317189 0.56450045 8.902682 -1.4287026 -3.371999 0.13830364 -1.762989 6.2415314 6.6592627 7.62438 2.448368 -0.9054274 5.1918993 1.9867606 -2.433787 -5.555538 1.3636379 -1.6689111 -6.090013 1.3107042 -0.82020354 6.8448386 -0.2785172 2.1745565 15.202174 7.1167355 -0.9324292 6.113051 3.8653173 3.4656672 2.364417 -8.36297 -1.1423051 -3.6657643 -2.3992958 -1.2690349 -4.8839664 -0.94700295 2.610612 -2.7230296 -1.6057415 2.7642107 4.9732466 -2.2163792 0.5204459 3.5601654 -0.24734358 -2.997054 2.1579616 -1.8460909 -7.3055615 -10.724285 14.595138 7.0778317 6.62136 -1.1775908 -7.468407 -1.9161192 0.3912631 2.2815301 -1.0230118 3.40719 -1.3239936 10.875595 -5.1380286 -0.36572638 -6.516609 -1.4013096 0.19059779 1.5458963 -0.64798254 4.535089 2.6652763 -5.0758376 -1.1198252 2.8335488 -6.9955297 -12.257482 -1.1812365 9.570081 2.9904475 0.5259172 -1.1455349 3.7678697 -2.3616326 -7.4143686 1.6614451 0.6992676 -0.9695855 12.891449 -8.745617 -1.1730304 -0.8224292 7.098015 10.5899725 7.9071774 1.6118615 -10.571897 -4.2980285 8.652848 -12.291631 9.260899 8.088847 -9.684421 5.2137394 2.1105392 3.3887844 -10.751884 5.1258836 18.514915 6.9283943 0.6740576 -5.2863765 8.363483 12.633057 -5.7782574 -2.4363558 0.5141587 7.2918625 17.559343 -6.8223114 -3.9185953 6.377981 -10.996097 0.56418407 11.434656 -1.3172289 -17.06079 4.018693 -4.2486696 4.509748 12.823521 4.389017 5.737595 -9.3919115 -8.497904 1.296463 -3.5363958 -4.9840536 10.216553 -3.9296365 20.787804 6.263138 -5.240336 -5.0853596 1.9133477 6.906785 9.284601 -3.7641582 0.20326918 0.26651844 7.419985 4.182365 -3.8585393 4.3504415 -0.26396134 -1.9474717 -12.101721 -3.2011685 3.278379 -3.860908 -2.4999838 -0.6415927 1.0132405 0.8644801 7.5628233 1.2760745 0.47894078 3.7480197 -7.0651727 2.7375233 4.024919 -1.689295 -2.2526817 -1.6569133 2.5223386 -8.179797 3.8897707 7.441479 0.38508773 -1.38315 -2.014913 -2.4118595 4.774902 4.5913773 -0.8056722 5.133249 -3.1823184 -1.7291968 1.0380071 4.123768 -1.4127254 4.9569917 -0.19314879 -6.732307 0.40694058 -8.843078 -4.4633904 1.2913527 -6.1404486 -6.400151 2.9343288 -2.4821868 3.6834667 -4.221954 5.4387474 8.321855 4.211965 0.6885855 -5.8907137 -0.8888951 2.4041686 1.7428629 -4.7958093 -5.365544 -0.48867264 -7.8304935 -6.443774 -0.13693893 6.170058 0.17454824 2.7190957 -2.670498 -3.3926713 0.55472374 3.328931 7.110729 0.24059336 3.5274065 -0.47997588 2.560642 2.8191037 -11.814911 -1.474177 -4.734194 -2.8380475 -6.85671 -3.09486 5.173099 -6.941714 -1.0276461 2.3600132 1.8018682 4.2238207 5.1275687 4.661576 -2.7713892 -0.7536797 10.064152 14.35633 4.757739 4.3126426 2.4899378 4.4976654 0.7878485 -7.929419 -7.1574283 -3.9128652 5.0249825 8.455587 -8.543657 -0.27100086 -2.0059416 11.614343 4.1312456 1.2716343 -1.6090163 13.428441 -1.9857893 3.3534052 -9.453637 2.9184973 -4.2498093 5.5742545 4.3165107	Lancerin is a C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has a role as a plant metabolite. It is a member of xanthones, a C-glycosyl compound and a polyphenol.
20056425	-2.3672557 8.458203 -1.3315705 -4.665789 3.5061274 -5.9655743 -11.365418 0.2562908 -3.5052376 1.7507551 10.5745945 -6.6967483 0.028336652 9.683419 -0.042690873 0.5056193 3.3107724 -1.6047207 -15.581818 7.6960716 -12.138073 -1.0135906 2.173418 -9.944394 -6.5135894 -1.5457988 -0.41061622 11.28189 -1.4641278 -3.273078 -0.8165976 0.40397665 3.9249406 8.163011 0.92933095 4.4845076 7.3102245 5.6021404 -1.3613424 -1.7653973 -5.4329414 1.0701433 -1.857209 -7.425815 -6.062938 -7.5204215 8.180826 -5.828824 1.4462676 4.2882586 9.371089 3.781896 6.433962 0.66337925 1.0670382 0.64426166 -1.1378801 -6.2088337 -6.9877625 -3.311787 -1.0373684 -1.6359261 0.70134705 5.8618994 0.72476304 2.9943721 3.416653 -1.7482047 4.048028 4.863617 -2.435682 5.9510775 -2.4779804 2.9549305 -6.3870463 0.008462936 -5.34415 8.208325 8.85802 5.264972 3.8002257 -2.5823216 0.26382154 -1.5296583 0.79299027 -4.0483875 1.6183457 2.6815758 16.521603 -1.1836925 -7.5275345 -10.218431 1.740917 2.400424 0.8924305 1.994203 5.0666094 -0.5022608 -3.5355184 4.361878 3.2286549 -1.4555898 -2.5634189 -3.1372519 -2.8547306 3.8154938 1.5944533 -2.510841 -0.22289555 8.629077 -6.1294265 -5.4679804 -6.122054 -2.4706633 2.0235639 -3.6217904 -1.6886551 3.5353146 1.2643479 4.06339 7.324221 -5.7011137 -9.421492 -3.8480525 6.144351 -11.564291 13.672969 9.009014 1.3272556 4.6222982 8.795913 -4.6953735 -12.642166 9.770228 9.282548 7.9677515 -2.148388 -4.3829966 5.556382 4.4117393 -3.3697193 2.4888177 1.0540786 5.991784 13.629398 -17.122683 -3.8800945 7.5684 -9.639884 3.557879 6.689272 -4.519043 -9.009727 4.8469825 -1.923803 0.21719272 7.112307 6.225683 4.880332 -6.9367642 -2.4921155 -1.421908 -6.937757 -3.430366 2.7079794 -5.739698 15.621363 4.7561417 -6.9600716 -1.8259877 0.7614444 1.6642389 9.698081 -2.089095 6.2399735 -9.597216 10.770217 0.018697813 -7.2832575 -1.8314154 8.334551 2.4744651 -4.747459 -3.260085 9.271683 1.5932477 -9.185956 4.7531586 1.1099242 2.624472 13.0995245 3.5112765 -0.15479884 -6.527822 -2.4619627 -5.142736 2.3369343 -1.7322749 -2.237086 2.5452633 0.6203399 -5.3005815 3.3060637 4.6817527 -0.048436224 2.6818154 -4.373785 -1.6330669 6.3575473 5.1313777 -6.1566806 3.6064498 2.6405554 3.1771848 5.9268312 6.624452 -5.755605 6.3181973 -1.7863493 -0.55598277 5.941856 -9.869672 -10.66093 -4.5623364 -11.5411215 -0.92865103 4.62764 -2.4565701 2.8519337 -1.8617837 5.149987 15.395281 1.5352323 -6.2455893 -1.1886387 4.210497 1.4462198 3.1806054 -0.52015984 1.4146318 2.180413 -2.051507 0.875139 2.9249628 1.121667 -1.349814 7.3056374 1.342454 -7.9724474 1.7741874 1.0493908 8.306586 10.5638485 -3.6782653 -10.091749 0.27764577 2.8833086 -8.780659 2.198556 -3.7775455 -1.9996754 0.58961195 -4.8459 0.5856452 -2.979355 -3.1871562 -2.361196 0.7475235 1.2569628 2.1083364 4.520714 -4.7170873 5.1996055 6.7681623 19.186235 -4.3110223 2.7830353 1.2575208 1.0379248 -1.1450912 -10.314712 -7.2664676 -11.164373 7.666779 7.455411 -0.14518897 2.5940692 -8.072943 2.5404344 0.63310146 5.440122 5.956303 9.736368 -6.596027 6.436223 -8.60933 -1.2012639 7.3542514 0.65722746 5.7128158	Haloxyfop-P-etotyl is a 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-haloxyfop-etotyl.
24792125	-0.080931276 9.897539 -3.3738885 -5.62922 2.529644 -5.8601646 -15.311534 2.912994 -6.525504 6.2763095 9.111947 -7.606212 -1.5622998 11.599149 0.85302895 -0.4257132 7.79229 -0.5106051 -11.926258 7.9603357 -11.618533 0.33996126 -2.5042064 -10.445927 -4.5943584 -0.3754065 0.093747474 11.69476 -2.710674 -3.7841566 -1.272148 3.4557357 4.816363 7.720518 -0.8509973 3.2768254 9.719598 4.0264397 -1.97581 -2.019551 -7.1548643 2.03892 4.6766043 -2.4701817 -4.8255787 -5.7623873 11.015522 -9.085982 -1.1669354 1.8476722 9.241535 3.078132 7.4810276 0.02818185 -2.7792811 3.3800952 -2.5291483 -5.887595 -7.7409687 -2.0987854 3.8017893 -2.6731687 -0.96288365 4.4283357 -1.4353964 1.9515461 0.8736175 -1.1661196 2.941089 4.83577 -2.5289862 5.050067 -1.4937053 0.8838914 -4.5552793 -2.1695027 -3.6667988 9.731675 11.422809 5.3502417 4.1274567 -5.3436604 2.6509645 0.1516404 2.3816116 -5.8848486 3.2551131 -0.89835286 15.292748 -3.7890685 -7.99815 -13.027639 -0.6543623 0.9907142 -1.1840727 2.8636212 0.6043489 -1.3399122 -7.0974035 2.7080264 -0.6697051 -7.033136 -5.8193974 -4.5178604 2.525487 4.8724236 -1.3588533 -3.547691 -0.06815259 6.589117 -5.5347543 -3.5560665 -2.4233408 -3.4600775 6.8562317 -8.436535 -1.4291573 2.5840833 3.0857308 6.794612 4.3338375 -5.4659357 -8.193084 -1.9113101 8.437331 -10.393183 12.7216215 9.956911 1.4162592 5.189805 6.9136276 -1.6118562 -14.415136 7.469115 12.013587 6.815506 -0.45434886 -5.8640165 2.856931 5.817143 -2.1688278 1.7172314 3.4008784 8.753325 11.424647 -13.24452 -4.76425 7.4028697 -10.939219 4.514475 8.748437 -6.94706 -9.25818 3.365384 -2.7318337 -2.8075125 5.959569 4.3079185 3.437816 -9.337641 -2.5621967 -2.5516129 -8.547749 -3.1794298 0.2937449 -7.828975 16.791443 2.0361621 -3.4607954 -5.200042 -3.7637417 -5.601191 12.823531 -2.677439 7.3800735 -7.4021683 4.92703 0.75901973 -6.0286274 3.9370184 10.698689 1.7672131 -5.461983 -2.9333408 9.612237 0.67502767 -7.126019 3.2721317 -0.45495793 2.869859 16.086199 -1.5930387 1.2776093 -6.680029 -5.449794 -3.557208 2.2999604 -2.3162444 -2.1552382 2.592799 4.980722 -7.6536674 1.2133882 4.936029 -0.20756982 6.1571984 -1.6865716 -2.7595413 8.472177 8.003904 -2.1194441 7.7973385 3.3330808 5.2637305 9.612808 5.150848 -3.0739195 3.014952 -7.516801 -1.5946074 9.036128 -14.497485 -11.375913 -8.641448 -8.237312 -1.22774 7.566905 -4.353547 2.842521 -2.765416 0.5585241 12.737284 5.286266 -4.723164 -1.4741589 5.7919507 -3.4160373 4.7326283 4.018044 -1.7072444 1.5554432 -7.6618834 -7.8312087 4.3386197 -2.4255393 -3.433014 8.572453 4.505699 -8.93104 0.91442007 5.2727175 9.876531 11.854005 -2.0746765 -10.944425 3.7356122 6.7122746 -10.112491 0.20657155 -9.148046 -4.04248 -0.9537711 -6.6612787 5.928105 -10.602522 -3.6890953 -4.6328344 0.36154908 2.0599988 6.8667574 1.5294607 -1.4636819 5.0820813 9.346925 20.474327 -8.729245 1.7848008 1.7038378 -4.0141788 -2.0609837 -12.901199 -7.308963 -8.731939 7.752674 4.9767585 -5.416234 1.166607 -7.023044 4.092653 -0.3208323 5.0182333 2.8611703 11.82215 -3.720985 5.300292 -10.314087 1.5344551 4.430481 0.70876014 6.721385	Dafadine D is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-trifluoromethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and an organofluorine compound.
80698	-5.58719 4.0379972 -7.7709384 -2.7771177 2.5294518 -15.070881 -9.290602 2.939208 -3.3671074 6.179154 10.879224 -13.728504 -0.3822004 9.009988 10.527263 -2.6524942 4.0328026 -2.3605146 -19.817856 6.9941025 -9.480278 -5.971325 1.7578614 -7.4178505 2.944804 -3.2754636 -0.7911227 8.627926 -8.7526245 -8.1641445 -4.3467116 -0.18515852 3.4324026 9.15429 -2.0088823 9.019545 -1.6982149 5.7631774 2.6858368 -0.68477833 -3.601818 3.3164704 -0.05765213 -2.0000217 -3.5597994 -1.6305273 12.951286 -7.252263 -4.294419 11.754923 7.219442 3.3585029 6.988524 6.3032646 -0.14209375 3.379671 -11.090797 -0.7970212 -6.7351136 -4.1684203 4.7922835 -1.4551518 0.5287602 -1.2808943 -8.226753 2.7914622 3.473764 4.8514214 -2.2695522 5.8220143 7.0549874 -1.5609481 -4.39621 1.1192743 -5.5079455 -5.2141585 -10.616253 9.70055 15.414881 15.117991 3.1453118 -8.755054 -3.4894607 5.536808 -0.97219986 -2.591813 -3.4243793 0.8337122 11.257063 -2.5808673 -1.5256958 -7.6097302 -6.4377403 4.103813 2.855078 3.4370685 9.366023 -5.2227015 -8.272991 3.4786558 -6.600738 -3.6967137 -11.898043 0.3805609 7.0187807 -1.782254 -1.9589462 -7.1806617 4.1750073 2.1735656 -16.229702 0.052558064 -3.390474 -4.463103 9.570561 -3.383589 5.656453 3.0418959 -1.0159271 14.42049 5.910358 -3.7485807 -7.9601197 -8.919438 12.697006 -4.2381587 10.667845 7.4784617 -2.2199984 6.0223002 6.08146 0.18145575 -8.26853 5.56804 7.2874446 0.64428884 -0.8007236 -10.548121 5.743464 9.378481 -7.1619077 -4.601916 -0.19746134 2.2274559 17.834717 -5.9051185 -7.5067186 5.5829873 -9.405053 -0.95919 14.121318 -9.602786 -9.944631 -0.8915735 -3.0599046 1.104577 7.680443 0.16309166 1.8922576 -6.062991 -2.005501 -1.722106 -9.183389 0.534176 10.63085 -5.714823 14.013081 4.491023 -6.4753923 -7.9026012 3.5109434 1.4182302 10.538284 -1.5510554 3.5998814 0.33956665 12.380277 5.735769 -7.318819 -0.5966693 6.915371 3.1066954 -7.6448946 -2.9874442 5.9890122 3.4259284 -8.214399 4.757278 0.65090114 1.0397072 13.514611 1.5318234 4.2451386 1.3106402 -8.7420225 -3.903208 6.3684797 -0.21844223 -2.00476 -6.0386415 -1.5749385 -19.106276 6.1710954 5.740309 1.5291485 4.8819666 0.7468091 -2.463791 10.550555 7.543114 -6.9384174 12.66871 0.81094986 5.115226 7.229158 4.122447 -1.4078183 4.5940533 -4.190064 -5.4237466 -1.1487492 -12.032821 -10.340192 -1.3937702 -7.1981025 -2.1621437 10.04769 -2.188189 5.1809144 -3.7376642 3.156921 16.566048 0.28369704 -1.9771931 -4.1219387 3.2006087 -1.1181934 0.8182937 -1.2384744 -3.525997 2.6985037 -8.316865 -3.9136856 1.6389564 -3.1079483 -2.2512 10.755039 -3.9839582 -3.6309464 4.193394 1.087933 10.412028 7.338988 0.9887891 -10.131688 0.56102216 4.1525946 -6.741463 2.7078204 -7.705178 2.345555 -8.039011 -3.0906272 6.2851467 -9.41737 -2.3472679 -1.294126 6.294052 0.74703115 8.334642 2.657204 -3.684244 0.6621782 17.582386 14.832591 -6.3988 5.2478437 5.8492994 7.0736375 -1.328462 -13.448679 -10.783537 -4.068958 10.8152485 14.016933 -10.639345 10.297719 -1.2498941 10.297856 -0.038422868 7.3498054 -4.976799 11.627698 -4.422798 0.9553547 -6.5522633 1.3987274 2.6548312 6.8584557 4.634394	Lissamine fast red (acid form) is a naphthalenesulfonic acid that is 6-aminonaphthalene-2-sulfonic acid carrying additional hydroxy and (4-acetamido-2-sulfophenyl)diazenyl substituents at positions 4 and 5 respectively. The disodium salt is the biological stain 'lissamine fast red'. It has a role as a fluorochrome and a histological dye. It is a member of naphthols, a member of azobenzenes, a member of acetamides and an aminonaphthalenesulfonic acid. It is a conjugate acid of a lissamine fast red(2-).
14016224	1.9128796 7.189459 -1.3064158 -1.6142459 -3.0322614 -14.127434 -4.4268866 -1.0351757 6.499444 4.8321733 5.5193954 -7.7332206 -4.335249 13.722341 5.0841546 1.0013157 10.390966 -3.17415 -16.382082 10.680103 -7.3137994 -10.503542 -7.994522 -5.8659472 -6.3880424 2.8910196 0.0023608208 13.659992 0.043699563 -4.062103 1.6876167 1.3367478 4.1066227 8.786464 12.116405 1.0566313 -1.9587784 6.7392416 -0.89771825 -0.34113643 -9.695395 3.6340024 5.467796 -3.1783962 1.1752061 -3.936468 4.485389 -1.7199385 -2.0122182 12.276342 7.027391 -3.5191364 6.0961084 1.0444773 6.3754983 6.651474 -4.1748424 5.985366 -2.7595315 0.14049019 2.2705657 -5.5315113 -4.3319697 6.927658 -4.5561757 -1.6768457 2.9855886 5.815972 0.42935872 -3.1950374 -0.33553717 4.093066 -4.6963983 -0.033892393 3.0226204 -9.324625 -10.732625 13.853898 6.862397 7.622216 -4.059364 -7.40626 -2.7841017 6.2063384 4.675511 -6.859765 3.1752248 -2.4960647 13.494869 -6.945769 1.9555379 -4.7262683 -4.747998 3.2869833 -1.9080938 1.442158 1.8507127 1.7612641 -4.6014256 -2.661292 3.7913866 -10.899983 -13.117578 -0.11982435 10.260588 4.087836 -6.38152 -7.2778325 -2.9813333 5.8141775 -8.490055 2.2038953 5.225749 -1.2611567 12.470472 -9.513426 -0.8107933 1.5882933 8.027029 9.542775 6.416041 2.8559391 -8.197172 -5.3507457 10.878161 -15.831389 14.003013 7.5088887 -9.805729 8.737929 2.1486356 2.8885734 -13.254415 5.683786 18.211933 7.282049 5.9097743 0.45685852 11.55446 12.509857 -8.532933 -1.2088013 1.7880127 6.12192 10.3874655 -7.0049543 -7.9929175 7.7174873 -7.9384813 2.5659916 4.3178487 -1.9106883 -11.139474 2.174964 0.8636681 2.5107033 13.191688 3.4285588 8.918136 -7.3887563 -12.128536 1.8327729 -8.586584 -3.202657 -2.1862564 -4.7679677 18.799868 5.081256 -6.296397 -3.9697604 0.75197476 4.955944 6.515625 -1.1650983 -2.0203989 -1.4522864 4.0714064 9.606646 -4.2417817 4.757401 -2.8450117 3.3532252 -12.818102 -1.8647699 5.5384192 -3.110843 -1.5176048 -2.1289675 1.1438246 1.8851799 9.107191 4.1853704 6.456894 -0.1544706 -2.395679 3.7167249 6.933729 -0.7043444 1.1286846 1.194672 4.11353 -3.373404 6.9336557 9.828656 4.3956623 4.074528 0.082349405 -0.20633644 1.4414117 7.3626466 -0.041044883 1.0643153 -5.0334105 -4.209757 3.65721 4.905807 -0.8418462 -2.7149901 0.054924477 -2.038595 4.2455277 -8.403898 -5.63176 3.1048605 -2.554525 -9.745214 -1.764625 -0.13792251 1.808535 0.70318156 1.3362257 3.7890463 5.547692 -0.67564285 -2.0399585 3.2603645 5.1013966 1.6265017 -4.727055 -6.662143 -5.3834114 -6.915884 -6.699225 2.281219 -1.1249987 -1.7492275 3.4277163 1.3746661 -2.6841471 -4.1858997 4.204656 5.5033007 -2.4076176 4.6557226 0.20482677 7.8573256 5.516213 -10.515492 -0.10556173 0.51376307 -7.558507 -2.4818933 -3.6180027 2.1387835 -9.095925 -5.4687195 2.6379104 -0.26555187 6.5648527 1.6399783 0.30005914 -1.8624709 -1.570543 10.791786 13.254289 1.8745155 -0.26103866 -2.034502 -0.29188362 -3.5918438 -9.815721 -8.136755 -0.62527657 2.607675 5.9047537 -10.708813 -7.4085503 -2.9516816 13.148487 4.354009 1.7900231 -4.338341 15.992367 -1.145699 0.41886628 -12.572728 1.8062574 -6.6127553 4.651353 6.5361915	2-hydroxyestrone 2-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 2-O-(beta-D-glucuronide)(1-).
49792018	2.9585135 21.834913 2.1502194 1.2193494 -0.45085004 -31.578197 2.7972782 5.229378 14.894053 7.6419635 4.364944 -9.043779 -12.22216 11.508479 3.6799498 -0.59313595 9.172353 -5.639105 -37.695766 22.570896 -12.834784 -24.797047 -21.256783 -6.932149 -16.56431 5.9553986 1.6984229 11.901399 -0.26163673 -7.6663966 2.2044055 -1.4292895 4.6064954 14.39268 26.081861 1.204745 -4.440782 16.757998 -2.1675367 -3.0376654 -18.685783 10.593508 -1.7089002 -3.3103442 -11.56025 0.20621192 0.7073054 5.0451856 -5.93628 20.629889 14.96735 -4.6713753 12.198311 4.8943567 19.707287 1.7994283 -4.1080303 12.151223 -10.400313 -8.43962 8.2596655 -12.563456 6.3810005 21.11301 -8.087261 -0.45017076 6.173683 5.811582 3.7090437 -6.537935 0.85840523 10.387792 -20.930807 7.733547 3.8966506 -3.462248 -22.163134 18.128147 -0.14499533 7.597597 -11.454851 -12.007958 -5.404288 3.2962055 3.8645782 -5.410543 15.79899 5.271694 16.000036 -6.20967 -2.471178 -2.8261716 1.0520087 3.1594212 -6.2240753 -0.965003 17.770863 -2.5258944 2.6328654 -4.4403863 18.689617 3.0331867 -20.770939 -4.1663423 8.899792 0.77173245 0.3741841 1.2809685 5.3466105 11.7530155 -12.904515 2.282515 2.0660112 -0.20835976 23.549742 -11.069446 -5.9973164 3.1746233 15.310724 9.782718 12.538866 4.563844 -29.105034 -2.1538084 8.774715 -24.08118 23.489689 15.517746 -15.5618105 13.579841 4.200896 7.521406 -20.57682 22.410666 36.087887 2.2515438 14.401721 -2.2732008 24.613504 18.467106 -5.889038 -0.3025652 2.0841906 8.800515 31.945517 -16.069027 -11.294823 28.484972 -18.148024 5.836595 15.664803 7.4323835 -19.08465 1.4805945 -1.3799084 14.654401 30.078142 19.552309 26.268492 -8.930916 -20.820034 -0.019997269 -19.498741 0.0007668957 5.5781546 -8.095538 41.963913 7.3723755 -16.180454 -1.8932364 13.322413 16.385763 15.528195 -7.9614844 -4.704625 1.0321593 26.082558 15.602888 0.48960647 -0.16737504 -13.899817 0.41820928 -15.387074 -0.49996462 10.062124 -0.14449671 7.062268 -11.751534 6.77641 -3.834564 12.163838 12.29447 8.19255 2.8165221 -0.46566862 13.441009 7.887345 0.533467 -2.3370702 -0.14220493 -6.793167 -4.2961855 14.479688 17.43174 12.886685 1.6882819 -1.9171026 0.14160408 3.9182725 16.340721 6.8636007 -1.316456 -11.519348 -3.0834167 -3.595272 9.989609 -4.1401205 3.2312508 13.762452 -5.7997646 -7.4704537 -5.5830555 -1.2176678 17.058498 -9.748727 -16.637869 -15.463824 4.3914223 2.3896794 4.9361906 0.97432053 8.230557 1.3199507 3.2238767 -3.6167884 -0.840047 18.104218 -2.2433436 -17.8588 -11.905794 -2.2359874 -1.6319327 -2.2869854 -1.0720313 15.168512 -2.1372895 -4.318218 -10.0570135 -0.07074657 -4.1863847 6.986531 3.7912145 -6.494306 9.2273445 7.662991 13.369253 -0.6749508 -24.30105 -6.491735 6.6472826 -12.098008 -7.6341596 3.3598878 -1.8027263 8.311797 -9.067242 13.167579 2.5192845 9.368937 -6.3969846 0.7655084 7.720932 2.8923397 -9.588742 22.961262 20.800869 -3.826535 -16.98367 5.187076 8.077139 7.691713 -8.943216 -2.512682 0.4084127 10.626659 -17.237957 -5.0444202 -5.795291 12.402905 -1.015102 6.8628397 -18.046185 23.767239 -4.7359395 3.4090214 -20.29687 -7.2115726 -1.9945968 12.302467 10.251512	Alpha-D-Kdo-5P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.
86289183	5.2529397 7.381662 2.7770205 -9.235155 -0.39182708 -6.213113 -6.4337482 4.8743005 -11.821249 8.341227 13.605305 -9.555981 4.8710523 -1.6398878 -0.37670484 -5.9220333 2.582842 9.086464 -13.119155 0.28997138 -3.7969077 -2.7139866 0.73356944 -16.030005 -5.024885 10.120135 2.0606115 14.312745 -7.363893 -7.712785 -0.067625046 -8.459338 -3.303957 6.647417 14.750438 9.29263 -3.5313332 16.859613 -1.8599331 10.223384 0.5468666 -15.0257435 -1.6132019 -2.033311 -12.672098 2.9581301 -2.1378598 3.010273 -3.2766123 6.4563236 11.431534 7.2119007 10.341377 9.061132 4.775391 -9.830769 -0.00457675 -0.96904016 1.1734519 -5.004662 -0.6085828 -14.27022 -1.4131427 17.3676 7.4623823 1.222307 0.4915531 -1.6050208 6.2848744 -10.642002 3.6115525 -3.880917 -5.8488455 4.5972185 -2.7651865 3.378039 -2.0647173 9.911882 4.2190785 2.186882 -7.3258944 -0.93503934 2.7584045 13.061716 2.8733904 -0.46171528 0.24880698 1.9825066 14.638621 -10.650562 3.3657942 7.9325933 10.546486 -3.7969642 -1.9597985 -2.0325918 0.11068613 0.59795976 5.1666174 8.633857 6.7768383 4.0964265 -7.33315 -1.237925 -13.031389 8.846794 1.2942088 1.4108047 7.2068815 11.393717 -6.6336937 5.9806795 -14.198416 -4.9764805 -0.19319446 1.4426178 -6.6298475 7.924133 9.497667 13.537214 19.787693 2.3827047 -0.7648799 0.22012578 9.577122 -24.4108 10.629725 17.207636 -2.8997138 12.210085 15.471244 -12.3407135 -5.318034 3.7872794 10.057039 -5.296244 6.7773633 1.3532764 17.144495 2.5020146 -6.684502 1.3233507 3.1878672 6.9047174 13.3781805 -21.348986 -6.287842 14.840801 -11.002107 -0.20722315 0.8186455 -1.7724254 -12.03912 2.999822 -5.74964 3.840382 3.2212107 12.816658 20.071688 -2.3542573 -14.99229 6.857052 -4.335694 -8.994486 12.910685 1.5035937 3.5897107 14.734507 -5.383784 9.827918 2.56273 10.415285 -1.8064618 3.7875812 -1.2418106 1.5210085 17.001268 4.4598365 -13.11558 -12.524418 1.758454 3.703715 -5.6921525 0.7914851 10.561761 4.525074 -4.7789817 -0.8811465 7.0372777 12.052306 2.8785844 16.975836 -1.9641488 -1.5324506 0.7135204 6.058256 5.276825 8.234488 8.549974 3.0836182 -5.345206 1.0661949 4.165505 1.9378238 3.8913398 -10.123039 1.412569 -3.6806822 2.3142705 -1.9833155 -7.032919 1.697682 9.694521 -14.273267 4.194237 -5.4527793 -3.8564858 -7.79282 9.988858 -5.8865952 -5.508561 11.912096 -8.629776 5.768743 -25.021147 5.7570276 -9.12258 -2.384198 -8.565847 9.069292 3.6630013 2.3180163 -4.6571975 -7.009501 2.8988566 0.5944441 15.870103 -2.6141815 -8.51033 -3.4787016 -2.413347 -3.6495335 3.358694 -3.5200589 1.6496904 6.5710645 0.34823868 -0.50216913 -6.099824 15.579451 11.275582 0.11468841 -2.1170306 3.266624 4.4927163 -6.3789353 12.050488 -7.345216 -12.055306 -8.357984 5.234432 -7.4374423 -3.3311067 -6.143123 5.1912374 1.9349936 5.533144 -8.57009 12.107909 -3.8177514 -8.572994 -4.015218 1.7192793 4.558109 -2.7016358 17.422165 -2.483159 -0.9571316 10.659519 -7.5992646 -9.566387 4.3226614 -5.833786 -1.1999326 11.311099 9.790025 2.713111 -4.8027377 9.23754 10.205658 9.740898 3.7201104 7.0881996 -0.30323702 5.970765 -4.8204927 6.347601 0.68982935 3.629374 4.516236	(15Z,18Z,21Z,24Z)-triacontatetraenoate is a triacontatetraenoate that is the conjugate base of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid.
9548906	-5.032727 3.2830768 -1.7897887 -0.11082084 0.6426753 -9.548832 -6.6739693 -1.7610594 0.006009087 2.5417826 6.9435143 -7.6365037 -1.6548241 13.79937 7.224879 1.7291576 4.5672903 -0.45545775 -14.199384 7.6425343 -2.9168112 -6.8337336 -2.9901662 -4.733757 -2.688627 1.6593883 -3.4917717 11.189528 0.5962851 -2.5666242 5.5083194 -3.5358963 4.911919 4.9396734 3.747967 2.234335 0.02070906 4.3907 -2.6138198 -4.8130817 -4.5029273 6.37963 0.3648342 -6.0635004 3.8222861 -10.67875 7.4990177 -6.636467 2.0684676 7.513674 7.2547154 -4.6817904 7.2311244 1.7674497 3.5947316 2.2224007 -7.948101 -0.98703784 -5.1424913 -0.8769786 -1.7038866 -2.0572577 -4.846081 7.3939877 0.5280052 -3.4660976 3.5632958 2.5214777 1.7941303 -0.48774475 -0.29698324 0.36449027 -1.4202629 2.2174041 0.2314514 -2.9645038 -11.072981 12.877604 7.960004 5.383351 -1.3837752 -3.4200034 1.5278127 -0.29082307 1.5199616 -3.5645707 -0.007761419 -7.233094 13.421136 -4.1365075 -3.5289698 -5.232729 0.12999655 -0.49903756 -1.3519397 2.8177865 2.1022115 1.9415003 -0.82018685 -2.373269 1.7609892 -9.674826 -8.176106 -3.2279735 7.888029 5.445408 -0.6425857 -9.171469 3.961708 2.9985468 -4.7635503 -0.8078359 -3.953823 -1.7597967 11.717432 -5.857123 1.1040643 0.65551263 4.516422 4.1188574 4.3641453 1.8298965 -3.2484808 0.35139307 10.412136 -14.6364765 9.69178 7.1414723 -6.2988534 4.433785 1.3900795 2.5033567 -10.263157 4.459204 12.390747 7.102766 0.3806157 -2.655717 4.3060083 9.303205 -2.6249783 -1.041086 -1.1904854 3.8430254 8.785688 -7.5657177 -1.3872455 2.0470972 -10.11175 1.1463625 5.8247576 -1.9837483 -13.766204 3.4057589 -1.9142177 2.5360992 8.186 -1.2579072 3.2768166 -9.73822 -7.0969267 0.50186956 -1.9057049 -3.2321699 8.637996 -1.9880388 11.910848 7.6859865 -5.8820467 -5.2564373 2.2005212 4.810065 6.2572517 -0.7985397 0.7859763 -2.8739219 3.790971 5.1475854 -4.955012 2.7961845 0.27410072 0.95659924 -10.269613 -4.8206954 4.1267815 -2.5631518 -5.0317254 0.34979942 1.3067031 1.3810067 3.9954147 -3.752448 1.5537705 1.2909129 -2.980838 -1.7910028 4.8440485 -2.9905953 0.32381365 0.75206476 4.707574 -4.916117 3.1606376 6.8971963 4.2033005 0.23012367 -2.8824825 -1.4362636 3.98654 3.7671375 -1.3308144 1.7078829 0.4193812 -5.4899974 2.7119086 4.6725807 1.7763147 4.1624823 -2.41567 -3.4763975 6.254896 -10.411363 -6.4819155 -1.9132617 -6.011936 -5.3036246 3.4855986 -1.9164613 1.2627896 -2.7037349 5.0811815 8.700751 3.7744658 -1.7585199 -2.3734117 0.7692785 -3.4091723 2.4620008 -4.5327854 -4.0130315 -0.60389686 -6.781464 -6.1371875 0.7187767 1.9565406 -1.8477798 3.6225188 -0.4173491 -4.6035585 -2.3746388 2.422831 7.4875546 5.046699 3.3706 -3.6079583 1.2975192 3.124592 -7.6669297 -2.0442998 -4.1723914 -5.24387 -4.29845 -4.772722 3.2841794 -8.473526 -0.15934795 -4.1215963 1.3079361 1.0061369 5.617126 1.5440501 -6.796984 1.8726444 5.89751 11.917686 -3.9534664 3.7818546 4.8496485 1.5406475 1.5830958 -12.965238 -6.198952 -7.3847337 10.36092 6.002444 -6.7104306 1.6621435 -3.1384985 8.978104 0.13269317 -0.7179993 -0.3805322 10.89385 -3.7517276 3.312014 -8.2013855 -1.049602 -4.9886646 0.24479657 7.878258	Futokadsurin C is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4, a 3,4-dimethoxyphenyl group at position 5 and a 1,3-benzodioxol-5-yl moiety at position 2 (the 2R,3R,4S,5S stereoisomer). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of benzodioxoles, a dimethoxybenzene, a lignan and a member of oxolanes.
199656	-0.04744798 1.8518742 0.65425736 -0.8059813 1.9397354 0.0038807392 -1.8649327 0.50898737 -3.9180586 3.4073014 2.693641 -2.2518024 -0.34281948 -0.52903223 0.22974156 -1.5504402 0.9714897 -0.54057837 -3.8689253 1.7662687 -2.3635442 -2.3596156 -2.0553992 -4.0917034 -1.0332382 3.7515333 -0.63097125 2.4785511 0.5893302 -3.591656 -0.025808431 -1.3054115 -1.698167 3.4530065 2.2805855 1.4195241 -1.9296762 5.748391 0.13783717 0.36657587 -1.8925315 -3.470658 -1.0545568 -1.7975738 -0.92749166 1.7764764 0.44899538 -1.2226198 -0.4122299 2.346614 0.8817654 -0.8819219 2.0240178 1.8879998 1.4932195 -0.38502908 1.0885885 -0.59892714 -1.4849844 -1.4512737 -1.7582396 -0.8468232 2.397758 3.6394677 1.3795587 0.5359288 0.62018484 -1.4217219 -0.5393806 0.36477706 -0.6126852 -0.079042435 -1.8025768 1.4093505 -1.2505099 -0.26720327 2.028143 1.8641543 3.0010273 -0.14336112 -0.6059099 0.09744735 -0.8406053 0.5612887 0.89751345 -0.36993572 2.4641318 2.7962158 4.2487426 0.3112806 0.6522055 2.6274881 -0.1637616 -0.7005492 -1.6275029 1.1066605 -0.82010835 0.4873101 2.8873546 2.1213138 1.3271669 -0.18988234 -2.055689 -0.08501222 -2.0224965 1.6400445 1.5848198 0.8704646 -0.26998863 3.8929396 -2.8553517 -0.6005449 -3.702025 -2.4952264 0.81702083 -0.35757142 -0.84621 3.3714514 -1.4939295 3.0261724 3.142888 0.17023656 -2.6156857 -0.3015317 1.5387794 -4.6492763 3.7263393 1.8216528 0.5132408 3.3857522 4.746118 -3.086768 -3.8730667 4.524345 3.2102325 1.9002424 1.4617022 -0.2152269 4.842085 -0.16727065 -3.6504054 1.4538112 0.07603964 -0.3415668 0.77863926 -3.7412913 -0.75385696 2.8115642 -2.3768806 1.6308639 0.92981464 -0.94588816 -1.6675824 1.0112779 -1.3795167 -0.5715737 3.540973 0.67497766 3.5020077 -0.38120592 -2.7246432 -0.27001074 -3.8362865 -1.9047132 2.118968 0.23674859 3.8002179 3.463502 -2.3570056 2.8435729 1.9367713 1.6100265 1.5978585 0.7039539 -0.2704354 -2.506844 4.4683867 2.2953565 -5.795444 -2.9526405 0.69047457 1.085786 -3.381771 0.37630394 1.7751968 0.6237198 -1.0218174 2.9803107 -0.16105519 0.5620616 1.8582455 2.7773175 -1.3891419 2.338334 0.4866867 0.08765906 0.9372289 0.7929366 0.15927099 0.91405725 0.018207014 -2.4341202 0.9024552 1.4633791 1.257971 -2.0424824 0.103925146 1.5548358 -1.8031095 1.2310077 -2.2662182 2.6949816 3.8616252 -2.7284365 2.1481647 -0.4037332 -2.8887215 -0.044359356 1.0669321 -0.48986614 -0.8038496 -0.5763301 -1.2861295 2.4507515 -3.3779647 -1.1419296 0.19224243 -0.18749192 1.3588275 -1.3789433 1.0874846 0.25807345 -1.0870434 -0.8424339 1.0205606 2.4978414 0.97876126 -0.42891812 -0.92820185 1.9308826 0.027671535 0.6647872 0.90372175 0.5659927 -0.117721885 -1.0729911 2.268447 -0.0068701203 -2.2003849 1.599105 2.5896614 -0.49779046 1.684466 1.1994573 -0.47291958 -3.1201305 1.674619 -1.5678201 -0.8756783 -1.440124 2.19601 -0.5449211 0.0011080503 -0.6166394 2.638283 1.1502959 2.3025718 -1.1509721 3.1004722 0.44648534 -0.76855695 -0.7766029 2.5361423 0.17866519 5.121503 0.6768235 -2.0156465 -0.8927208 1.1324563 -1.2754047 -2.7217104 -2.0509093 -0.9295346 -0.45037714 2.6918933 1.0750412 2.4945064 -1.3465495 0.85696346 1.0214777 1.0569277 1.620348 1.9797099 -1.3546495 2.6143646 -3.2957666 2.1483958 3.1438782 2.3653684 1.3761297	2-chloro-2'-hydroxytriethylamine is a tertiary amino compound that is ethanolamine in which the two amino hydrogens have been replaced by ethyl and 2-chloroethyl groups. It is a tertiary amino compound, a primary alcohol and an organochlorine compound. It derives from an ethanolamine.
50986165	-0.5246886 7.272496 -2.6394916 -0.7305577 -0.3014188 -5.208361 -5.726248 1.330633 -1.9274809 0.11482698 2.8863506 -3.077039 1.1525916 3.8299124 2.265973 -0.44273525 1.7485164 3.214929 -4.1704497 2.7153487 -3.4258606 -0.7049848 1.7080873 -5.1645803 -0.05090162 -1.6339779 -0.89390576 3.2137105 -2.113171 -4.1959567 -2.6387231 -3.6233227 3.0852318 3.9168298 -0.66932404 4.908616 2.5449634 1.8903985 -1.0361934 2.1616123 -1.3534099 2.3393066 2.0977898 -4.3337436 -1.0494528 -1.5742952 4.505862 -0.6075299 -1.4621183 0.09661633 6.39437 -0.5228012 2.1640804 3.6365588 -2.6534114 -2.632328 -1.2768285 -4.9036794 -3.6896598 0.75239646 0.07939458 1.05935 -1.6591984 0.77368563 -1.2376128 1.2355418 -1.2482306 3.209919 -1.7017415 0.26737687 0.14762299 3.1550114 -2.1590326 -2.163063 -1.146884 -2.5398374 -3.9855702 4.468909 6.5575395 7.704902 4.2942452 -4.473307 1.5077872 2.54987 -2.4190288 -1.6532927 0.7124831 -1.1469487 3.3687718 -0.4447588 -1.634532 -3.3432932 -0.4522901 2.290848 -0.9430651 3.2424655 0.5729452 -0.62883496 -6.433107 -1.1765995 -2.8758245 -3.829095 -4.4118705 -2.2016225 3.9479265 -0.34153038 2.0594015 -5.3899975 0.65750647 1.3118919 0.18529058 -4.7937355 -4.1668353 -1.2222228 6.432148 -1.5332227 3.7608106 -1.1048037 0.6611091 3.6466713 2.5971718 -2.790534 -7.223557 -2.787921 7.8926473 -4.9429665 4.9814134 2.0923805 3.1730902 1.933809 3.820848 -1.4716685 -6.397936 1.1579938 5.2446375 3.2579184 -1.1927038 -5.369861 0.18627003 5.4682236 -0.9685419 -1.7391143 -0.64055777 2.423227 7.8860755 -2.1704733 -1.3186212 2.8888872 -2.260572 2.1119459 6.245245 -2.4433038 -11.267688 0.2471864 -0.40350127 -1.7055093 4.299116 -0.9509996 -0.23105955 -5.753507 0.2684953 -0.2965278 -4.7894397 -0.47449058 4.1722126 -2.998257 7.6694117 3.1301303 -4.9334946 -3.900452 -1.9385663 -1.6892211 5.7686915 -1.8482141 4.2674384 -2.5017335 2.4848468 1.5708125 -1.7261033 2.3232923 5.6705685 -1.7059529 -3.8423934 -2.889262 2.6982188 -3.682238 -7.6955543 4.7047124 -0.21968389 -0.011251554 7.3583 0.10904051 -1.1621681 -2.1096368 -6.6018195 -1.3275211 4.946077 -1.1905664 -1.6341678 -1.2074736 -1.1547673 -8.1152 1.2660986 4.1975155 0.90219647 1.3244692 2.8729784 -3.74216 5.8186154 3.3145525 -0.76657325 7.090208 2.6147687 0.52460796 6.460562 -1.0103962 -2.6283076 0.75358653 -0.71871245 -3.0729945 4.2174473 -7.957732 -4.729011 -4.490042 -7.9014826 -1.7159023 5.4981937 -2.8096492 1.5491616 -3.628313 1.9687141 9.11789 1.752903 -1.8341476 -1.0326656 -0.4682185 -0.8326158 0.17312706 1.889018 -0.39039123 2.2777016 -5.015646 -3.4328365 1.266466 -1.5260649 -4.6505446 3.4863944 2.5225785 -2.9507132 3.1006508 4.725578 5.6483583 1.4467865 -1.9209087 -3.7734947 0.72641444 3.2021267 -4.0014043 1.2854861 -6.2471766 0.16706574 -2.354485 -6.2084885 1.1403965 -6.7870655 -1.5069753 -1.5391133 0.8520175 1.7371914 3.2749152 3.432749 -0.56913805 1.5275081 8.371105 6.2108164 -4.1727467 4.6915617 4.8620453 -0.98612654 -1.8136597 -6.1578097 -6.2468452 -4.5696588 5.563076 4.107021 -2.7718155 2.49844 0.33189797 2.7553651 -2.3039005 2.06283 1.6857944 6.3185225 -2.440956 2.7800715 -2.4321523 2.5648506 -1.5002944 0.65388864 3.8963275	5,10-dihydrophenazine-1-carboxylate is a monocarboxylic acid anion that is the conjugate base of 5,10-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5,10-dihydrophenazine-1-carboxylic acid.
46906055	3.298139 10.473088 3.6826046 -1.448584 -0.43922514 -13.866637 -0.37110847 4.038034 6.097963 3.4664857 4.232803 -3.7126894 -6.367387 4.9972825 1.4481252 -3.264134 1.382926 -2.097028 -14.437616 7.008151 -8.491318 -10.30538 -9.092871 -3.365737 -8.758037 2.9315953 0.49690235 4.0654354 -1.4397693 -4.6914268 -0.7606545 -2.3643432 0.8240855 5.5912457 11.666508 2.142294 0.07476153 6.7045827 -1.3970984 -0.1376284 -9.197665 1.5144242 -2.260794 -2.94504 -4.591102 2.8026502 2.8203645 1.3575742 -3.3906474 6.2715325 9.968467 -2.7557945 6.8273196 1.7001195 9.787709 -1.2958907 -0.68240356 2.622093 -5.8164606 -2.9857833 4.054619 -5.9246693 2.2439854 5.360511 -0.21434769 0.77723587 4.1590114 1.1273203 2.0412204 -4.47274 0.6117796 4.8792086 -7.587059 1.7124771 -0.42268485 -1.292309 -10.811508 5.6420536 0.46834993 1.9367741 -4.02857 -7.0627966 -2.7438858 -1.2511425 1.0421597 -1.8050729 9.466872 4.2926035 6.383588 -1.1183817 -1.4223741 -1.3446407 0.71354735 -1.4661522 -3.9656436 1.3231608 9.423407 0.25364715 2.8342817 -0.7414004 7.869281 2.1000447 -7.7098765 -2.3374937 0.7132126 -0.9097752 -0.50723344 0.056597814 4.124955 4.2427325 -7.2443166 -0.9867362 1.005748 0.25074387 11.394874 -1.3671387 -3.630062 -1.3826445 7.6284165 2.7368202 8.855167 0.4433344 -14.20745 -0.79679406 3.5391896 -11.063839 10.124388 8.627377 -4.8485265 6.3119125 1.8832827 2.3306756 -7.9092793 7.70544 13.340265 1.8017524 7.8648486 -2.2544134 10.503133 6.4686837 -1.6413472 -0.8806782 0.3316166 4.3481407 13.140337 -7.052603 -1.2514427 12.060822 -6.679722 1.3170785 6.781707 3.530957 -9.244185 -1.9533385 0.92891747 4.750926 11.007294 8.631924 9.804559 -2.8789005 -8.043937 3.386934 -7.0450807 -2.1075964 3.9530263 -4.543826 14.301395 2.2076535 -8.811065 0.66653776 6.282148 8.54208 5.008329 -3.6408231 -2.256973 -0.6612074 10.389252 7.1533165 4.41154 -1.5021794 -5.825051 1.5377634 -6.5152636 -1.5058087 0.47897726 -2.4846287 3.6936266 -3.177987 3.5226166 0.7777129 3.3480616 8.035476 2.136782 2.7221751 -3.391422 2.9733825 3.8174677 0.42922053 -3.6564014 -0.5146073 -4.77589 -1.771861 6.4480987 9.392281 4.9239583 2.1995888 -0.5637736 1.3242193 4.2210493 7.3987284 1.5966152 -1.717817 -4.8686028 -0.6077508 -4.1182365 2.125584 -0.11379367 2.8898842 7.821986 -1.0912507 -3.105381 -3.4915664 -1.3007013 6.1282716 -4.1252236 -8.545415 -3.1733544 0.43382642 -0.0416127 0.57495666 -0.9229168 4.8318863 0.8907549 1.1427689 0.8656133 -2.1879404 9.027189 -2.7621393 -4.8349786 -3.9712121 0.44863534 -0.9984428 -1.2369881 -3.6075053 9.980481 1.130612 -0.9362205 -1.0606946 1.4536082 -1.0314047 3.4835343 1.1301373 -1.2185076 2.5646908 3.3086457 5.145069 0.06578003 -9.532053 -2.6768851 1.7288316 -1.5529225 -1.2499352 3.4744895 -0.86253786 4.001141 -2.9731514 2.3435473 0.16892664 4.94452 -2.6828709 0.8057538 3.46421 3.1113365 -3.8811963 10.832852 9.927399 1.0008556 -9.08794 2.7768822 4.576318 4.811475 -4.5720086 -3.2216785 -0.5529574 6.653905 -6.0520473 -2.3166249 -3.874497 4.5590525 0.7949788 4.8959827 -1.9365094 8.796707 -3.989858 2.341847 -6.578013 -4.6776214 0.81879574 5.7748504 4.6380577	D-glycero-beta-D-manno-heptose 1,7-bisphosphate(4-) is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-beta-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 1,7-bisphosphate.
52922418	6.928402 10.865463 4.914559 -13.285158 7.080466 -11.120853 -5.7284055 11.571234 -9.6492405 7.934648 15.229457 -15.431791 4.286871 -1.764524 -2.1497867 -10.009497 -2.3610592 11.998289 -22.62794 0.0064807907 -10.060091 -8.927137 -0.29042953 -23.09699 -9.023316 15.076423 -0.65828013 20.312536 -12.62182 -13.938116 0.88421166 -11.020239 -3.881613 11.03683 16.751947 12.792533 -8.81846 30.5446 -3.3509529 13.282825 -6.083136 -16.34353 -3.9752097 -7.6402116 -22.434948 1.6267589 -1.1117195 4.7208347 -1.5716486 9.249829 17.693724 5.2816515 14.089609 8.795969 12.700184 -16.361174 2.3745031 -3.4625106 -2.1323578 -8.573668 -2.4121122 -21.898184 3.5334222 25.164295 10.703713 3.227251 0.48359466 -4.444288 10.849262 -6.3021355 -0.526265 -1.1955084 -11.697566 12.993693 -3.1628335 3.4241936 -8.002253 12.702578 4.0730042 6.141845 -12.682977 -2.8240397 -0.008263186 13.1705265 3.0187964 -0.44052196 9.58953 8.336655 25.9242 -12.115366 2.6609502 12.091706 14.282446 -3.7709312 -2.4957695 -0.5413424 8.353848 -1.2101505 13.17753 14.635665 12.112233 9.786183 -8.877331 -1.2810451 -21.940851 8.934131 4.068433 -2.9361866 9.321122 21.958097 -11.918668 8.321183 -19.992249 -3.3962216 5.948488 5.3916626 -5.1212816 7.306702 12.535483 17.425447 26.193386 5.0347147 -14.353152 -0.3857496 9.413553 -37.86734 19.761894 26.18732 2.9198446 17.643642 23.17657 -15.152121 -9.887045 9.747316 15.920609 -2.4477644 10.571899 6.208302 29.062065 2.270422 -13.727517 3.00814 0.1389373 9.148663 25.327158 -31.567991 -7.0463004 25.125874 -18.813414 2.4548645 7.951175 0.7288233 -18.870499 4.4950647 -11.043134 9.764385 10.968917 23.647448 33.03018 -3.0973182 -21.109638 8.113784 -13.914047 -15.703883 17.914124 -0.26810512 12.055927 21.39581 -11.568111 16.324188 13.391221 21.271017 -1.8648204 3.7878082 -4.8983254 -1.9473927 32.741882 10.078844 -22.293148 -25.356125 2.893471 4.461725 -10.777864 -2.174954 14.928235 9.204127 -6.871825 3.2075245 9.166509 16.643883 7.6817636 29.601576 -4.0730433 -2.8535607 -0.8506819 1.5753781 3.3574798 14.232792 8.497573 4.24451 -16.163841 -2.7421088 7.296636 6.994312 6.906168 -11.705266 1.8932047 -0.30199844 2.7050018 4.206709 -10.696953 -2.5340886 8.843141 -18.133442 -1.9905527 -0.60144246 -11.502234 -1.2002331 22.03802 -6.3086934 -7.4813766 13.212254 -12.283285 8.651892 -36.442837 1.8340958 -11.852381 0.0067799613 -10.388677 13.053064 4.872207 7.345917 -10.82645 -12.553637 4.5084743 1.9279772 25.504225 -1.4825394 -11.493479 0.08474688 -1.7497095 -3.8537242 7.7049985 -7.519027 7.6733985 6.2039175 3.8297427 -3.2770302 -6.0851655 15.964698 10.555657 0.9773683 -0.35576895 2.0039985 3.5742977 -4.766953 12.163528 -15.8454275 -13.422649 -9.881189 6.3384905 -11.949317 -1.2714103 -11.267469 16.515337 -0.5608736 1.5449319 -12.847293 15.395592 -7.4424977 -11.484342 -5.873638 6.848374 4.262262 5.2418466 24.939592 -7.5272965 -11.720003 14.6973 -8.889205 -7.56329 -3.3924513 -9.438855 -3.867178 17.49841 8.489949 6.2227964 -5.806698 11.84788 9.494185 18.821722 6.938369 13.032082 -3.271401 11.42467 -14.918905 5.905637 3.5850253 8.633658 11.998236	1-palmitoyl-2-(11Z-eicosenoyl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z)-eicosenoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 36:1. It derives from a hexadecanoic acid and an (11Z)-icos-11-enoic acid.
86289357	2.1618407 3.7248504 2.9476707 -7.331854 2.5857344 -3.77167 -2.692022 4.542259 -5.313248 3.262451 6.404333 -7.770584 -0.22715376 -3.3886569 -2.3885074 -3.253907 -3.3513067 4.590392 -8.2646 -0.6345037 -6.368924 -3.134347 -1.1455705 -11.897206 -1.7432239 7.3720636 0.3583939 7.056178 -4.7859855 -4.1377816 1.6505336 -5.0646853 -1.8993063 5.1154475 6.4684486 4.9218035 -5.291299 13.4919615 -2.0713751 5.0401006 -2.853671 -9.875853 -1.4666709 -2.3098135 -8.056025 0.094115846 -1.7525864 3.171154 -0.75260454 7.544799 6.8872385 2.696733 5.412605 3.862545 3.717107 -7.050716 2.3597004 -1.1738453 -0.24859624 -3.1732311 -2.0069792 -9.521349 2.25229 11.561708 5.456123 0.67496735 -0.29741737 -2.548696 2.7814755 -1.0879153 -1.3103627 -1.6109765 -3.0200481 4.9945893 -2.5176492 1.0292454 -0.9241156 5.8895063 0.5982071 1.7699924 -6.545975 -1.6392589 0.6121171 5.887678 2.1515977 -0.9569259 4.9456344 4.0460696 12.183312 -3.7514331 2.1694794 5.3728595 4.0910454 -1.9518689 -0.06977199 -0.32487917 0.87725985 0.02432768 5.1156244 7.091487 5.3456244 4.957426 -4.229607 -1.2144454 -7.5285506 4.0380745 2.3502245 1.8813548 2.7465324 8.311904 -4.9181914 4.2796035 -7.2353454 -0.9289546 3.125191 -1.4228107 -2.0139987 3.0783694 5.727471 8.420591 10.890265 3.7812195 -8.547721 -0.9105922 3.086143 -13.705624 7.140517 9.732572 1.4869057 4.9202123 10.644513 -6.464499 -3.536949 5.1285973 6.014989 -1.1999947 3.9080117 2.4307775 12.887367 -0.9375005 -7.259633 1.2314804 1.6063697 4.846245 11.080759 -13.473869 -3.997158 11.469261 -7.698524 2.1263824 3.569892 1.7155824 -5.6718016 2.0934658 -4.8010287 4.02968 6.194328 10.348204 13.067148 -0.19288981 -8.436845 1.180121 -6.0431824 -6.888541 7.7535896 0.5939388 5.88758 7.4151263 -4.9764867 8.134258 4.6575627 8.2154875 -0.84806234 -1.4092331 -2.4539776 -1.0661244 13.615198 4.8463445 -11.413201 -13.01618 0.7761421 1.7140857 -3.9950426 0.95848393 6.389771 3.8470895 -0.608931 0.918881 5.428894 8.151988 2.4251394 12.229443 -3.9899824 -0.1590475 -1.7756317 1.4527003 -0.6203182 6.5034957 5.1700907 2.0799713 -6.6043973 -0.6256253 3.090787 3.875603 2.3650084 -6.7589946 -0.09861361 0.12894349 -1.1434844 1.5254188 -4.568889 -1.750124 3.922494 -8.20153 -1.0183729 -0.21437444 -6.6675687 -0.21427488 8.096205 -3.4332147 -2.508565 5.4976583 -3.7958136 4.560943 -16.631031 1.0641186 -4.5998516 -0.18396083 -6.079011 7.215545 -0.5317991 2.461572 -5.228626 -4.0644674 1.4047589 0.005803086 10.264395 1.2786671 -4.00708 2.0538816 0.54796237 -2.733098 3.6288326 -3.0614882 4.140973 2.8725147 1.5605289 -2.1156635 -4.2842555 7.5116663 4.815053 -0.6424699 0.17967892 1.5177673 1.7815337 -3.3322215 4.57459 -9.578406 -4.878049 -2.9472737 1.278258 -4.7082334 0.6897683 -4.4575343 6.9108663 -0.49178946 1.2125142 -5.7327514 7.687395 -2.7813783 -4.8941064 -3.090346 0.87589395 0.8901719 3.2513127 10.298433 -3.452859 -5.275554 6.2323112 -3.5139506 -3.589506 -2.1136084 -4.0195856 -2.845495 9.667872 3.0124016 1.0088037 0.042308033 6.2434144 5.1063237 7.33497 2.534675 6.339902 -1.1171645 4.3984246 -8.115929 3.6904142 -0.41377902 4.239533 5.2172103	1-hexadecyl-2-ammonio-2-deoxy-sn-glycerol is an organic cation obtained by protonation of the amino group of 1-hexadecyl-2-amino-2-deoxy-sn-glycerol; major species at pH 7.3. It is an organic cation and a primary ammonium ion.
115254	1.1293488 5.910644 1.8321071 -4.029589 1.2503102 -7.187896 1.8002067 5.527165 -1.322257 5.7713976 6.7456403 -2.694396 1.9354377 -1.5894269 0.27873856 -4.770443 4.1609755 0.12722555 -11.291254 5.994745 -8.98683 -8.220809 -5.693445 -9.001978 -6.656982 3.905618 6.047567 5.774872 -4.881901 -4.705947 -1.547459 -1.1676196 1.4460846 9.327901 4.746632 6.335561 2.9778666 7.696721 -2.1525817 6.3457146 -4.6870337 -0.95672005 -3.1056347 -3.6352262 -8.253744 0.9171847 3.3785455 0.3720159 -3.341512 3.5885737 6.9286613 2.6639502 3.7017646 3.8935776 7.2342443 0.32120377 3.3239005 1.7747914 -1.1768742 -5.5517993 3.3015347 -3.9508414 7.463599 6.7782187 -0.9035337 -0.56244063 3.737373 0.19880533 2.6464636 1.6950581 -0.46189743 6.0734887 -9.472515 4.3070426 -0.036559965 0.3786781 -6.158248 -0.52068186 2.4984078 2.2063181 -4.2762504 -4.28287 -2.752994 3.3880026 2.693055 -2.4009187 3.7026064 4.5327253 6.558467 -1.11546 -1.929593 0.7529961 1.851787 4.801576 -1.470725 1.2000656 6.1539397 -0.4358716 2.8874521 3.4873135 5.496891 5.4035215 -2.0875595 -1.5148555 -1.9034685 -1.9306164 -2.5947034 1.5762516 2.9928071 10.214443 -7.4995375 -4.0425844 -6.123359 -0.22558984 2.22624 -0.62646383 -1.1493702 0.44799066 0.1225678 5.219791 5.58957 -1.1755413 -7.496519 -0.814989 1.4192393 -7.9247565 7.860265 5.9946804 -0.11957648 9.505931 6.9185877 -0.9607748 -6.50321 6.3838634 7.933259 -1.8328999 0.9357237 0.83513284 12.97635 3.8204756 -3.5558538 -2.765929 3.125805 7.3988647 9.982316 -12.491663 -2.9399095 8.496371 -8.9709425 2.5864553 4.181326 -0.19592024 -6.276201 4.2265134 -3.2748623 1.632369 7.646855 7.604548 9.757856 -4.673558 -5.722857 0.062138394 -7.3622518 -4.586178 4.1043043 -3.2084963 8.584678 4.2515445 -7.6599326 -0.91481835 1.9257821 7.016122 2.302418 -1.3380116 -0.42372102 -3.3303883 13.5087385 7.6825123 -5.342062 -5.0506825 4.0795364 -3.2530756 -3.370156 3.218822 6.14109 1.9163289 -0.07876551 -0.49609703 2.4137316 1.6625382 4.899698 6.9882717 1.9479618 -2.998435 -0.8751358 4.31996 4.5506954 0.917376 -0.55380374 -0.6624359 -5.2611713 -3.4509175 6.0199385 6.0271635 -2.3310392 -0.42439622 1.1198592 2.0903668 3.5920353 5.1529207 2.9329512 1.9879524 0.080217056 -1.3502618 2.7426686 4.1563 -6.316653 3.2185538 6.622347 1.4827418 -0.27304557 3.3084526 -2.815812 4.6587033 -7.568151 -3.7300656 -3.3713136 5.607453 -1.7256829 0.88494736 -0.99902594 4.1336975 -6.437503 -3.1089842 1.158803 0.7600907 5.502066 -1.4655749 -0.5201963 -1.1209416 4.4339733 3.6225855 1.2142645 -3.2938197 5.0317464 -0.48218 -0.2652758 -2.9942582 -2.0246255 2.5899527 7.6158004 4.1060214 1.7596039 2.004089 -4.295643 0.7107537 4.0986276 -6.88517 0.6361515 0.6434983 -0.27778956 -4.9479685 -2.4412265 -2.8755548 3.4365706 -1.1808302 6.4564176 2.2477186 6.7269964 -6.023118 -0.38761383 1.922668 5.808566 -0.37302703 7.098387 1.6165586 -4.2373157 -4.039133 -0.8279106 0.23820332 -1.3676642 -0.5973474 -5.6339183 -0.051865935 7.708585 -2.5372205 -0.3657865 0.096427016 5.390284 -1.26861 9.263801 -3.6794147 6.8350067 -1.4143671 -1.3667059 -9.1652 -0.66251713 5.5897837 6.690168 3.8758767	D-pantetheine 4'-phosphate is pantetheine 4'-phosphate with D (R) configuration at the 2' position. It has a role as a prosthetic group. It is a conjugate acid of a D-pantetheine 4'-phosphate(2-).
91826591	1.6749862 3.4071426 0.73026425 -0.80747116 -0.97751176 -3.2090786 1.3168412 2.4406962 0.74423397 1.3894315 2.9061067 -1.2233295 -0.21648335 0.17502227 -0.4894188 -1.9533083 -0.039225843 -0.36157545 -3.2826183 2.522805 -3.0988436 -3.2141507 -3.0056372 -1.1018883 -2.802288 0.4818866 -0.04861355 1.3552768 -1.0138999 -2.257816 -1.8174851 -1.1689377 0.8802717 1.556003 2.4159117 0.9289242 0.13942729 1.785743 0.43345046 1.4696503 -2.5357993 0.97797143 -0.5051014 -1.119467 -2.2163692 1.568812 1.7355477 -0.7314601 -1.6510481 -1.2353888 4.289787 -1.0549023 1.5744271 2.0530846 3.2361085 -0.3005777 0.049206637 -1.38674 -2.38391 -0.73386294 0.83899665 -0.7563333 0.6637314 1.4955561 -0.8481838 1.7366468 1.2131205 -0.047306493 1.6505358 -0.49226737 1.1478597 1.8437486 -3.545763 -0.047209162 -0.8429915 -0.47115916 -3.200934 0.13976356 0.02814474 0.73929954 -0.64642376 -2.8334692 -1.3774278 -0.7084319 -0.37248835 -0.55155545 1.0611215 2.2731142 1.2617843 0.31914505 -0.5778516 -0.01573518 0.16016752 0.49285161 -2.2202168 1.033135 3.7675395 -1.5662539 0.6177201 -0.15334275 2.6604798 0.52670383 -2.2450607 -1.3518713 -1.6940262 -1.4922631 0.14634779 -1.4826431 1.2453667 2.630939 -2.0212548 -0.93471265 -0.6815833 0.97817546 2.3183658 1.2697079 0.029651672 -1.9822088 1.3597579 0.23131412 2.7140684 -1.0941167 -4.4258785 -0.3938878 0.34200877 -2.4712822 3.3145444 2.840944 0.73441875 1.8864797 1.5365286 0.3084528 -2.6976712 1.9390607 3.029042 1.0689958 3.0565991 -0.4757278 4.0411634 1.0284575 0.81227404 0.27493018 -0.8172563 1.7814852 3.9219909 -2.6795661 -0.07415669 3.8267252 -0.574045 0.7281373 2.0161266 0.8938073 -3.4500997 -1.5431082 0.38198453 1.6864719 3.1020744 2.4184601 2.010772 -0.49625075 -2.088877 1.1398586 -2.7617362 -0.39508584 0.84012157 -3.6921623 3.8709078 1.1970376 -3.2008543 0.6490303 1.5928988 2.1642475 1.4947723 -0.21570398 -0.052189365 -1.1116701 3.3315341 1.5534241 2.843885 -0.6288751 -0.037747353 0.20871624 -2.0969062 -0.52668846 0.12860085 -0.35123968 -0.62629545 0.4232133 0.80542296 -0.06772202 2.3720617 3.6353333 1.5294205 -0.46747062 -2.267608 0.6497156 2.1013548 -0.1305459 -1.7300388 -0.88431764 -3.6290562 -1.1435602 2.3550067 3.328395 1.195944 0.67125684 0.7594089 0.89031637 2.3110912 3.4257689 -0.3212088 -0.37761092 -0.6397141 0.113581315 0.6359284 -0.35850364 -1.5672507 0.868744 3.5357633 1.3268298 -0.5292882 -0.9158468 -1.3716103 1.943268 -2.0553958 -2.0066402 -0.042215683 -0.13336575 -1.1781726 -0.84966016 0.46145874 2.401796 -1.1451442 0.52636886 -0.00668728 -0.7080317 1.9442793 -1.6480558 -0.52234894 -0.12018509 1.8292202 -0.39385667 -1.0152769 -1.2149394 1.9691393 -1.4403687 -0.15452196 0.8841084 0.23370981 -0.64849 1.2549194 0.1341252 0.37250012 0.50928175 0.1717178 1.4253732 -0.17037633 -2.0919964 0.17662825 -0.27882373 0.5329291 -0.8448462 0.25598812 -0.69222593 1.2327541 -0.6210891 0.035269856 -0.19825521 1.102767 -1.4706488 -0.06196654 1.9872638 3.2562757 -0.332534 2.5920734 1.0087606 1.0545038 -2.580863 -0.7364801 0.5956533 1.1477529 -2.2351773 -2.4602385 -0.6274799 1.619611 -1.9492168 1.0955327 -1.1752293 -0.26610985 -0.37459978 3.1422963 -0.84054965 1.2723999 -1.8285736 0.73512644 -1.3802701 -1.8580505 1.1336726 2.0386062 1.2296623	Carboxyphosphate(2-) is a organophosphate oxoanion obtained by deprotonation of the carboxy and one of the phosphate OH groups of carboxyphosphoric acid It is a conjugate base of a carboxyphosphoric acid.
9409	-4.6578755 6.2796474 -15.285393 -3.7630808 0.9830039 -24.582973 -18.989164 8.80022 -4.714208 13.834908 24.376278 -28.25757 -2.2154374 24.578842 19.530401 -8.130994 8.232586 -3.5588999 -40.39147 11.1105385 -17.747814 -9.597654 4.0630097 -10.551284 4.9510965 -5.9584293 -2.8564243 17.01777 -17.301596 -13.709115 -10.330903 -1.4767776 6.682111 15.508876 -2.7147799 14.827607 -5.3577356 8.589986 2.8061733 -1.1688353 -4.7955575 3.042501 -2.0634809 -6.1952496 -4.2537866 -0.18295312 27.970558 -16.851812 -9.484118 15.145017 15.349412 3.1480842 13.272763 14.794268 -2.736351 6.91756 -21.859045 -8.729012 -15.610755 -8.077728 8.668876 -1.2324823 -2.8946373 -7.207504 -12.506056 5.3662653 4.9372997 12.987008 -4.6548433 10.053008 12.456269 -7.0787354 -7.849891 -0.7455388 -10.3218775 -11.522236 -17.84097 17.754095 32.420433 29.576487 8.375317 -18.169346 -8.21575 7.08108 -6.4749813 -2.3381324 -7.59962 4.998748 19.982944 -3.4410553 -2.040346 -14.944238 -14.361022 2.4600382 2.4201555 10.057836 19.567368 -8.16935 -13.920397 8.124279 -13.588849 -10.075221 -21.978931 2.098884 13.334084 -3.98567 -0.41267627 -15.305638 10.183978 0.97524893 -31.739735 3.711009 -4.5546517 -10.371637 20.651426 -0.88018346 10.59512 -2.1364763 -2.8486452 25.60764 15.925577 -9.884061 -17.479446 -16.743895 21.028656 -8.338181 17.204058 10.3196 -0.7685449 12.007812 10.954449 -1.1696424 -11.704173 5.1655817 11.291022 0.21974105 4.2329254 -20.353176 5.270868 17.53535 -15.41207 -8.055471 -2.2470808 4.246433 33.595398 -5.190718 -12.051331 10.515896 -13.72169 -3.9291298 26.286516 -18.612572 -23.203598 -6.9321756 -6.576361 3.8492506 13.492495 0.08617511 -2.8206272 -8.856842 0.3694966 -0.7866497 -16.48236 1.3963001 21.638414 -13.728811 23.791294 8.546353 -10.1129 -12.53724 7.8177433 2.6169028 19.93199 -4.892344 7.470544 1.4790554 21.15005 8.618501 -8.511472 -1.660895 14.154588 8.833317 -12.95899 -11.284051 7.549305 4.215955 -16.212965 11.950694 3.451462 1.1679225 24.435713 5.736767 6.554387 3.6813412 -22.393255 -9.162666 9.396417 -3.076695 -6.5379386 -11.469531 -2.7082062 -36.902645 12.965771 12.294867 5.225832 8.767521 0.16018648 -4.480862 24.857452 14.681401 -18.343925 25.647846 0.4170835 13.050331 13.028438 3.4082708 0.3884632 11.067802 -8.91122 -10.3718605 -2.600594 -29.210499 -16.64191 -3.7508485 -13.800278 -8.696646 24.600279 -9.78851 12.508277 -12.199622 11.110416 33.388855 0.91219544 1.7857695 -9.028415 2.9233084 -4.0723953 -1.1684544 1.6659386 -5.4181666 7.7558045 -23.311789 -10.162336 4.7727814 -5.002255 -2.5506244 22.301733 -3.4685836 -5.1745243 9.926977 -2.2276146 18.658415 15.700222 0.56561404 -19.185385 0.42182463 4.5282397 -13.434523 9.817402 -16.007439 6.9447327 -13.424935 -5.138275 14.958877 -18.257362 -3.9274118 -5.8741446 11.668299 -0.7244972 19.715834 9.914722 -5.8055434 3.227696 37.08786 30.060886 -13.288938 16.780672 12.844842 9.888729 -4.565664 -21.705202 -25.175192 -16.821287 18.56166 26.623915 -21.122374 21.03553 -1.6127605 16.682196 1.6611478 14.730457 -5.517019 22.906689 -10.008556 2.5709932 -11.17739 -0.57014716 10.093108 13.846886 6.6716146	Evans blue is an organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate). It is sometimes used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a histological dye, a fluorochrome, a teratogenic agent and a sodium channel blocker. It contains an Evans blue(4-).
518964	0.8776387 1.179534 0.3292835 -1.4502826 -0.49000227 -1.4129767 -1.2623322 0.33302045 -1.064895 0.41227245 1.7626249 -0.2560764 -0.31099293 -1.0398178 -0.9493495 -0.88218427 -0.036990747 -0.24404469 -1.6994131 1.0786296 -1.9466851 -2.0524151 -1.2938832 -1.2966068 -0.5074789 0.9837322 0.21602257 1.4028082 0.39389443 -1.9389563 -1.6356505 -2.264919 0.6299808 1.8487594 0.60581315 1.0893774 0.3593923 2.0250978 0.2764677 2.1287093 -1.7753513 -1.1582044 0.8377414 -0.4888932 -0.680766 0.5702692 0.35242903 -1.2773585 -1.0769964 0.12367604 1.5736133 0.20613629 1.725244 1.4905066 1.5257978 1.2700145 0.4360862 -0.689774 -1.3100051 -0.004267782 0.4838013 -0.37542254 0.6312638 1.1329786 -0.3094132 0.7355945 1.050854 -0.15855554 0.7921624 -0.09801559 0.7673005 1.6369853 -1.0403712 -0.963638 -1.4671947 -0.36669743 0.046069324 -0.1767546 0.48047552 0.9667349 -0.33472067 -1.5110435 -0.30738848 0.018351391 0.45370668 -0.96112865 -0.23815663 2.1302993 0.5714912 0.8524117 -0.33809444 0.9636082 -0.598361 0.8362189 -1.5306413 1.2016369 -0.23612165 0.256105 -0.32120612 -0.2740895 1.4141521 -0.6262924 -1.3110248 -1.4547783 -1.3712955 -0.14097689 -0.4387648 -0.9948828 -0.14996922 1.3514394 -0.5695693 -1.3084038 -1.0105472 -0.015953586 0.27032346 0.0835076 0.9981914 0.25219908 -0.38393477 0.35159877 1.5040058 -1.5523368 -1.0629725 -0.8326034 -0.111653775 -1.3070645 1.1368778 1.032645 0.5633553 0.4268936 1.6255342 -1.048537 -1.6536543 1.900538 0.96131766 1.171545 0.8480522 -0.2962759 2.7186005 -0.45979786 0.2925562 0.021848604 -0.38236877 0.6147702 0.95937854 -2.4693453 -0.16716973 1.3509638 -0.15216444 0.06333963 -0.08978415 0.37921074 -0.7559464 -0.9833125 0.4685851 -0.011885366 2.1898642 0.024131164 0.1331468 0.24489978 -2.1480734 0.3767746 -0.9129348 -1.5926777 -0.24092227 -2.136352 2.0965338 1.0365936 -2.0862768 0.8570239 -0.1645529 0.30321366 0.9143041 0.15543646 0.45879602 -1.3100947 1.3891414 0.6180014 -0.20215385 -1.6078079 1.764361 0.6483614 -1.2206117 0.64374924 0.5928327 0.23517424 -1.7056457 1.4914951 -0.014068171 1.0398835 2.189616 1.8786938 -0.11521117 -0.06269908 -1.6510456 -0.03732489 1.4720851 0.5131587 -0.25414562 -0.86091024 -1.7667713 -0.92574906 0.6251261 1.753394 -0.19196993 -0.50889766 0.71612865 1.1940315 0.43066218 1.1922649 -1.0364827 0.3165465 0.594299 -1.0579934 1.7489341 -0.9082118 -2.1303341 -1.6920211 0.021001406 1.0558223 0.43591598 -0.19418007 -1.2878385 1.0666083 -1.4483832 -0.50533473 0.84190106 -0.60600764 -0.76920813 -0.4603966 0.42612863 0.36758798 -0.7243652 -0.2654379 1.0144851 0.78666025 1.7387605 -0.48172355 -0.71456665 1.1142129 1.0472583 0.47705004 -0.7547774 0.46419287 0.34179133 -1.6803716 0.78795373 1.419321 -1.450953 -0.6824912 1.5083604 0.38322294 -0.44570297 -0.01174891 -0.60796446 -0.7528721 1.3293476 0.24542579 0.35880274 -0.9868821 1.4208148 -0.4579249 0.9620522 -0.12186055 -0.037706874 0.093943775 -0.32533935 -0.5304421 1.1230123 -0.60915047 -0.7640884 0.3034622 2.3285556 1.5650331 1.7711813 -0.8949864 0.50394744 -0.19588926 -1.663132 -0.20161816 -1.4240203 -0.7869886 -0.33883372 -0.52767205 1.0096623 0.20523581 0.8085218 -0.5087546 0.032617554 -0.58231235 2.8465784 0.89509195 0.81583124 -1.4359784 0.27039787 -0.80317014 0.077021524 1.0957104 1.5955443 0.7689829	Chloroacetate is a haloacetate(1-) resulting from the deprotonation of the carboxy group of chloroacetic acid. It derives from an acetate. It is a conjugate base of a chloroacetic acid.
45479628	-2.8333294 10.618978 -3.7031724 -6.017205 4.7682333 -11.175411 -13.443465 7.754185 -6.443735 5.272547 9.960942 -11.946105 1.5693 15.904812 7.638808 -7.687152 1.688546 2.4209516 -15.2029915 7.2848372 -9.921887 -0.77508956 -2.361836 -12.047662 -0.22501269 -2.5749893 -2.009084 10.115277 -6.6533847 -4.90156 -3.5208354 -0.34665865 3.4299245 4.285859 -0.43396884 6.1554046 5.3532534 4.063834 0.28469214 -3.431097 -2.887446 2.6015224 3.7495933 -3.5154037 -7.7321315 -5.1399384 13.973921 -6.787807 -1.7122691 6.5901074 10.46432 1.7387555 6.1542845 7.3225384 -5.4585176 -1.6895906 -7.5269384 -9.6725025 -9.6949625 -0.33188242 -2.1006284 -1.0695318 -1.2673783 2.0876968 -2.4120529 3.2104752 -4.0696034 -0.35101753 -1.901982 6.3829346 0.235372 1.795449 -3.9113698 0.953834 -4.7225194 -2.0881145 -8.331462 12.988223 10.367365 11.810681 5.179697 -7.051625 4.062437 0.21054742 -6.158162 -0.9458756 3.1400194 -1.8492131 12.302779 -5.205892 -2.9709027 -11.510965 -1.287059 -0.38716194 1.333966 1.38158 1.888512 -1.1595838 -10.0253525 2.484581 -6.4608583 -5.054822 -10.375808 -3.3623474 6.5591435 2.0143104 2.68803 -7.584017 3.3621724 2.296243 -8.413919 -5.757988 -7.8511033 -6.2489204 11.279297 -6.730025 8.389915 1.6780682 1.9147505 12.651297 6.3138237 -2.1101286 -13.268089 -4.487337 15.261367 -10.296827 10.486445 7.886028 2.3256075 1.7447032 10.387821 -1.0986422 -10.597062 3.0412366 10.852653 5.0592494 -1.0310609 -10.286301 2.9373868 7.944232 -5.7688107 -0.06273646 -0.27421215 7.6792965 18.34648 -8.23052 -2.9355752 4.06339 -11.889625 3.1122575 18.609585 -9.710451 -18.671162 0.39362606 -5.3771987 0.5615245 5.2878776 1.0628295 2.7996247 -12.237753 -1.2328048 -1.2577866 -9.509919 -2.9533842 9.846731 -5.8967986 17.977491 3.2782488 -2.5593019 -4.5698814 1.2429708 -4.0188885 13.350189 -3.1899366 6.100233 -5.937693 8.080202 -0.8506827 -8.175646 -0.4012095 12.580184 1.3684429 -6.8497834 -3.854685 8.831739 0.49149066 -9.533206 5.702007 -2.2176108 0.5201553 14.910862 -2.5127144 -2.21715 -3.2426348 -9.9515505 -4.7499256 2.4810596 -1.0429019 -1.3612536 -2.4638586 1.4811623 -18.773119 3.8429523 5.4514985 1.3951126 3.938086 0.15280032 -3.3094084 12.879358 7.1971207 -3.5087664 13.023011 4.5296006 6.12042 7.6789117 4.0923595 -3.597356 5.128901 -3.6816554 -6.3610578 2.0572278 -19.917377 -11.213169 -4.1931877 -13.106586 -0.5092914 13.343863 -6.648044 3.0608072 -5.684526 0.1343692 15.654509 4.729337 -4.0022035 -3.711417 0.41893595 -1.2336088 1.4008365 2.8693585 0.060404807 1.8139516 -11.429275 -6.5118876 -1.1713277 -0.4823718 -3.4661705 8.120449 -1.1915263 -6.886704 4.43492 2.0153527 10.896259 8.314629 -2.2008514 -8.716585 0.20460145 6.2218537 -10.91097 0.77718675 -11.900799 -0.7142683 -5.3105326 -9.952404 7.100952 -10.794827 -2.995939 -6.0617704 3.7889953 0.035442762 10.791804 3.857286 -2.1647243 3.3611448 15.648309 19.482702 -7.8323717 7.998649 6.493594 1.906115 -2.2004042 -10.657358 -14.191821 -9.053377 11.886888 9.28264 -5.7111063 10.525888 -2.4529657 9.269232 -2.0484426 4.349314 1.4545066 11.25395 -4.695779 4.129964 -5.443103 2.5756292 1.9034433 0.9754266 5.3379917	Renilla luciferyl sulfate(1-) is an organosulfate oxoanion that is the conjugate base of Renilla luciferyl sulfate; major species at pH 7.3. It is a conjugate base of a Renilla luciferyl sulfate.
56927824	-0.39531755 4.8129134 -2.772863 -0.8522908 -0.55303556 -2.3360858 -6.597444 0.853441 -4.583096 2.7645001 3.0495124 -2.3048255 3.115913 4.612751 2.5701456 -3.4709466 2.6823123 1.2091906 -6.8358927 3.2570906 -1.1420372 1.4084811 -0.4264381 -3.9147007 -0.5487298 -0.6108084 -2.4399052 4.4777503 -1.0610191 -5.481473 -1.8470418 -0.4169727 1.8131894 2.8063574 1.1141417 1.8561226 2.4704025 1.623447 1.3966179 -1.6339886 -2.0860443 1.170966 2.9984503 -3.220447 -3.089967 -2.2309153 6.055628 -3.0945349 -2.09948 0.07071319 6.1912274 -0.21850212 2.0056176 2.6846437 -3.2218833 -0.8327959 -1.7151539 -4.6928005 -3.942334 0.10425985 -0.5398376 -0.050320163 -0.76424825 2.5492508 -0.80340374 3.3260517 -2.231147 -0.5316744 -2.1067948 2.097966 0.06390793 4.0353413 -2.0692995 -0.4664382 -2.5134294 0.35698044 -2.0077126 3.282662 3.6367955 5.672973 2.8650599 -1.4161692 1.7157775 3.3914337 -3.994153 -1.8571379 2.3704402 -3.5053227 4.8259435 -0.998913 -1.32082 -6.7368135 -0.46996635 0.3691368 1.2070969 1.8032339 0.019232485 -0.648146 -5.240428 0.6983635 -1.3195143 -3.013621 -2.1839206 -1.3170128 1.5048451 1.3709494 1.8554401 -3.4341114 0.68015563 1.3701065 -0.5795263 -2.395646 -3.456095 -3.8438714 3.5062208 -1.6130315 3.413401 1.043253 0.049012505 3.764101 0.028229907 -2.175698 -2.1700797 -0.57381546 5.6549654 -4.481511 2.6051574 2.5404696 2.008769 0.7111668 3.740107 -1.3656094 -4.6589494 -0.49172142 3.3014467 1.429292 -2.0883164 -4.4701905 -0.7343974 2.8288867 -1.4379557 1.3502696 1.6145413 1.9752092 6.7125936 -3.5505533 -2.7019844 1.3143622 -4.4979067 1.3129255 5.924596 -5.7954617 -7.8937683 1.9523811 -0.8840547 -0.3624771 -0.101837486 0.3810367 -1.0523878 -4.913338 1.2808058 -0.56145585 -2.3520885 -0.3114947 3.1714194 -1.9645478 6.7635922 3.2895715 -0.45176536 -2.4758174 -2.2450018 -2.2533433 4.5229545 -1.5776715 4.0401964 -3.86405 3.1461737 -2.1693847 -5.3561234 -0.9133373 5.9238605 0.72167647 -1.9789424 -1.6218177 2.1100233 1.3110974 -7.2817683 2.4753504 -1.3689212 0.09405257 6.725251 -1.3947321 -2.0738082 -2.7660258 -3.3665876 -2.4452412 2.1320553 -0.32576355 1.4524059 -1.3534966 2.3123317 -6.5010796 1.690738 0.8236482 0.68129814 0.24262464 0.17301819 -2.7445269 4.9386125 1.892106 -0.74816996 8.357492 2.2868073 1.5337743 5.714054 1.1587105 -2.4210901 4.489547 1.1190827 -1.2867641 3.4280276 -7.3528376 -3.3631742 -3.625235 -5.740851 1.8556205 4.9865394 -3.1746483 1.3299127 -1.2731147 1.1046696 8.266787 2.2324495 -1.4161718 -1.1777339 -0.27092314 -3.5564852 0.7998599 1.4893347 -1.1603589 1.1578642 -5.1692924 -1.9569154 0.19513534 -3.3676195 -2.5570254 3.166511 -1.0874276 -4.912499 2.6460752 -0.16597259 4.5337777 5.537722 -0.45732886 -1.9885492 0.5704729 2.9728427 -2.8227534 0.28409314 -5.903033 -2.199718 -0.3559186 -5.587906 1.2157751 -4.3006234 -1.8400142 -1.2761666 0.73307985 0.6337074 2.9574225 0.9097925 -0.87507963 1.4680996 7.477048 7.1676435 -5.124851 3.0291643 7.356458 0.2539665 -1.9437891 -5.2108436 -7.053178 -5.327754 5.118667 2.3223999 -0.89244694 2.5056481 -0.6158849 2.5480645 -0.1477833 1.5295224 2.8173723 4.822693 -2.1297746 2.1876488 -2.649353 1.125934 2.2288134 0.51282334 2.5270638	2-methyl-6-(phenylethynyl)pyridinium(1+) is a pyridinium ion that is the conjugate acid of 2-methyl-6-(phenylethynyl)pyridine, arising from protonation of the pyridine nitrogen. It is a conjugate acid of a 2-methyl-6-(phenylethynyl)pyridine.
134160277	-2.9350584 13.166391 6.5744867 -1.4306839 3.4455516 -32.154858 1.868156 0.27382332 18.475388 6.5833898 -1.7000339 -9.679371 -17.480322 13.101234 7.61323 -4.2046223 8.463534 -11.710053 -41.7728 17.870104 -10.393871 -23.629177 -17.460064 -10.196146 -16.018568 6.150794 1.5212306 11.022757 1.8196034 -9.398574 3.983211 -2.7651784 4.562149 14.740699 30.050484 -0.41210288 -9.585952 19.445297 1.588725 0.5988157 -18.972158 2.5767272 -4.240337 1.6072475 -6.5902247 -0.17799935 -2.729129 11.601179 -0.52153355 35.098164 10.906612 -4.4874835 16.327177 0.5885186 24.037554 -0.33391225 -5.60745 13.792128 -5.7503114 -4.1918406 4.0125504 -13.246683 1.7042619 11.389453 -7.2294025 -1.278211 5.243265 6.8301067 -1.7253115 -12.682968 0.44170383 7.432042 -15.253967 9.368208 0.2926543 -10.187591 -26.04164 20.785303 -2.0652251 5.135275 -15.6496 -11.021989 -7.299974 5.834596 8.492175 -2.695737 15.247456 4.7033124 15.082787 -7.6238647 -1.742323 0.22278547 -0.75224495 2.4877408 -2.7135222 -9.609742 12.106665 4.894415 2.7956884 -3.1029303 16.151745 0.08706489 -21.18891 -0.3031659 14.074844 8.838079 0.9205469 2.5931027 3.4348242 8.668832 -12.576241 11.618152 5.991766 -4.032384 24.436668 -15.808068 -7.0780463 7.5819836 17.533829 14.016444 17.961008 6.8036537 -21.551851 -5.2822256 8.713106 -35.338306 26.42199 13.506976 -20.228252 13.510479 2.1800344 2.3843763 -17.719397 26.075312 35.475445 8.074011 9.919879 -4.414052 24.834522 21.596386 -15.810179 1.0434406 6.483954 6.609096 36.603218 -12.926005 -14.951915 28.590836 -23.33015 5.0109787 16.972376 7.339371 -14.226108 5.9851975 -3.7359426 12.33003 31.016733 17.776268 32.98665 -7.336254 -29.460857 2.4930384 -14.083514 -2.006477 11.269131 -3.3225904 46.611916 13.202846 -15.873066 1.1665498 14.135914 19.418491 11.698683 -5.3530273 -5.1360497 0.96784425 21.112366 18.614172 -7.9179454 -6.000144 -17.623095 3.9348774 -16.550047 -1.3333395 4.060857 -5.200976 6.0548525 -13.4292755 6.1596403 -0.34749827 11.207906 11.665781 2.3570783 10.932788 0.61950386 12.171841 1.4145775 3.200722 4.679303 3.5930016 0.50143254 -2.282171 10.299342 22.323298 9.652146 -3.447642 -6.495992 1.6732299 -1.8156163 13.371678 1.8470392 -4.7229486 -12.417934 -9.840708 -9.150274 13.013439 -3.9173896 0.88719803 8.039931 -11.240776 -4.729206 -2.8965905 0.27803773 15.499726 -10.322275 -16.574398 -17.350563 3.1560655 7.613966 7.4998474 0.50261253 4.808522 4.1722393 2.4898593 -4.682555 2.4360666 21.745607 -0.50759983 -22.197403 -9.217624 -6.191144 -4.113227 -0.51470494 -2.6471148 15.517202 4.9889812 2.9877167 -12.036254 -3.3833573 -2.5079947 6.379731 4.57549 -10.545889 10.103021 12.082588 13.225876 0.785894 -27.020159 -11.92943 5.774418 -12.309963 -10.279649 4.283571 -2.639379 6.159618 -7.603902 12.282104 5.9880877 15.785203 -2.799888 -0.61716646 0.84745723 1.6979351 0.28484422 25.271132 25.31232 -2.7528577 -12.743672 11.910427 9.164954 1.5615907 -8.067757 1.5583045 -1.2642941 17.883518 -13.796282 -9.460889 -7.441948 20.44217 6.470646 6.6782484 -7.823251 28.564177 -2.1843019 8.592336 -23.576448 -2.3738313 -6.6141706 12.6762085 7.0760818	Beta-D-Galp-(1->2)-alpha-D-Galp-(1->3)-beta-L-Rhap-(1->4)-beta-D-GlcpO[CH2]5NH2 is a linear tetrasaccharide derivative consisting of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose and beta-D-glucose residues linked sequentially (1->2), (1->3) and (1->4), with the glucose residue linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.
10313378	-1.0106483 1.9767271 1.5925174 0.8378323 1.5564231 -7.0247536 -0.12609896 -1.012564 3.6290753 2.087314 -0.23608024 -2.7858646 -2.599822 3.519331 1.9908993 -0.23370937 2.0344303 -3.536383 -9.096025 3.941875 -2.4275312 -5.2444468 -4.786938 -3.0192585 -3.2517629 2.5966194 0.36329567 3.0574095 0.25442415 -3.2726114 0.07376027 -0.32666898 0.9970516 4.492292 6.6001496 -0.2721005 -3.458685 3.7862246 1.4078748 0.5219815 -3.6313784 0.3620063 0.14538625 2.633954 -1.9285783 -0.1901643 0.7079243 1.5873522 -0.32451493 6.465467 2.4797673 -1.7315857 3.5238557 0.79184055 5.7753024 -0.31213725 -0.681178 3.239756 -1.2340596 -0.5996137 0.5335562 -3.5617044 0.6444506 3.6716468 -2.459097 -0.5019528 0.2839318 2.219588 -1.9960543 -2.9102747 0.60850537 1.2932937 -3.129508 1.2738395 0.5181856 -2.0180848 -5.270609 2.180842 -0.71285695 -0.16750465 -3.2476707 -1.3259315 -1.9107058 1.7835873 0.78254277 -0.60477453 2.3781295 0.76244813 1.382953 -0.93599635 -0.69104475 0.819805 0.24842784 1.3663825 -0.57038695 -2.095168 2.0257673 0.47411442 0.64507246 -1.0593306 2.3305058 0.79408646 -3.7080626 0.91020304 3.4718158 1.4612086 0.4610178 1.7858679 0.26839882 2.1221237 -2.3137784 1.7758747 0.89215267 -1.1457446 3.5964844 -4.108078 -1.3087027 1.5935187 4.8812037 2.703697 3.140524 1.7126695 -3.3999774 -2.0756645 2.1584554 -6.4357862 6.2758136 2.360285 -4.3741713 2.8472903 0.30420226 1.8835949 -3.7546835 6.0333548 6.6819987 1.2645683 1.6941026 -0.40862215 5.194423 4.981081 -2.201201 -0.067090355 2.0880485 2.4057899 7.4804397 -0.8580367 -2.6750355 5.2007127 -5.0124574 0.79865503 2.2664018 1.3673022 -3.6229005 1.4151485 -0.23425421 0.82741225 4.548255 2.9745307 6.770835 -2.3357234 -7.229 1.1212947 -2.8474233 -1.2885729 1.7406324 -1.2329046 9.224014 3.7401516 -3.3410532 0.009840399 1.8861432 3.4272685 2.0504446 0.009128571 -0.72761226 0.50221545 4.8673706 4.1262584 -1.1312219 -0.61920875 -2.9546256 0.53714955 -2.940034 -0.36179584 1.2783793 -1.0156083 0.37007734 -4.1272154 1.5115559 0.067940444 3.1986747 1.7938291 0.31203887 1.0625603 -0.0988846 2.9608974 -0.45850936 0.18816134 1.9153157 -0.21657613 0.39547113 -0.7205476 1.6786354 4.2380495 0.82340705 -0.63686705 -0.3827451 -0.16264585 0.6762289 2.0459251 0.1237703 -0.42044142 -2.3021562 -0.6227091 -1.1744127 3.8201337 -1.1702353 0.5293385 1.6439682 -2.902623 -1.0412636 -0.8278122 -0.27005374 3.5680318 -2.977895 -3.3586767 -2.9020479 -0.28826955 1.2242503 0.99589056 1.1488329 0.9699439 0.32878828 0.92976797 -1.1134402 0.78672576 3.9537058 -0.26321772 -3.4404936 -1.6492702 -1.1010162 -0.92367005 -0.19888493 -0.6175965 2.6820889 0.5586926 2.198079 -2.8903975 -1.2804775 -0.83085907 1.5343904 1.0459881 -2.3855453 2.2607388 2.5407422 3.1023207 1.0924993 -6.110567 -3.2031686 1.3395962 -1.5933135 -1.8037201 -1.0117853 -0.9461767 0.603688 -0.57819235 3.7707868 1.0360153 4.6660066 0.68728423 0.5068058 -0.48364654 1.8116872 1.5804555 5.7735686 4.37658 0.66625607 -2.4066386 1.79017 0.5291917 0.16056441 -2.1130311 -0.19916147 0.39323407 3.5052595 -2.1208162 -1.6818455 -1.8455434 4.2507315 1.8604252 3.0376706 -1.0900618 5.9289036 -0.840324 1.0202352 -4.8444657 -0.44712836 -0.72868514 2.8713882 0.5693974	S-methyl-5-thio-D-ribofuranose is a thioribose consisting of D-ribofuranose in which the hydroxy group at position 3 is replaced by a methylthio group. It is a thioribose and a methyl sulfide. It derives from a D-ribose.
72715759	-14.781888 18.6315 -18.253431 3.1519003 3.776239 -31.392918 -15.10084 2.0489342 -2.7081609 -0.4788662 12.769182 -28.446928 -3.3608446 26.72236 14.915617 5.607839 10.618465 6.7658195 -41.58328 16.396116 -19.860739 -23.503336 1.7288582 -21.419071 1.8931653 11.779355 -6.3842387 26.127367 -7.863462 -9.410041 -5.839822 -11.968045 26.303623 27.063595 3.7653227 16.483192 -5.2225995 1.7582182 -4.345323 -6.980889 -8.329045 5.1328573 -1.7299441 -19.593801 -0.46303755 -14.845821 24.140697 -7.8832245 4.222517 22.977562 13.276367 -3.6900587 21.343409 15.116864 2.1508193 11.147109 -27.013887 -8.237161 -14.8340435 -6.8165994 -5.476163 1.7412553 -6.1766977 9.99885 -8.512199 -6.195303 13.790349 22.169153 -6.8695745 7.9118853 11.896174 11.415639 -2.6361578 -9.236401 -0.6481976 -22.124722 -28.524473 37.450462 38.47163 27.36046 14.158476 -22.726072 3.1179101 8.213 1.3907907 -5.08626 -0.67876 -8.052569 36.31888 -13.644215 -3.8753603 -24.910341 -5.117558 6.0580497 -5.3471575 15.803939 6.100185 2.9749 -20.578827 -3.5088353 1.1075475 -27.287119 -36.724735 -5.3109016 34.00755 2.3932862 -2.9066827 -13.414303 7.393369 12.800349 -18.991503 -15.506515 -11.148978 -9.046916 31.473837 -15.476332 11.830306 -4.5461683 9.003008 29.632149 17.084333 -8.217345 -29.122679 -13.260804 36.5728 -29.463636 34.68568 16.170132 -11.378852 16.434565 12.833926 -8.304478 -30.669256 12.653763 44.61932 22.380495 6.166571 -13.817138 14.943465 28.455889 -6.8323307 -11.464253 -0.9485914 19.05798 39.40581 -18.264835 -12.193671 13.663355 -28.153168 1.0182887 29.106148 -10.598547 -53.410637 1.4243635 -6.4462028 2.5488868 39.47492 -2.4182205 -3.2919135 -31.297512 -8.754887 3.977204 -24.350779 -8.468085 21.742258 -15.657872 46.54298 19.315397 -18.419771 -28.078012 -10.285591 9.51327 31.055328 -16.936384 6.9260793 -11.807423 14.546063 12.262557 -9.493353 18.781666 4.876491 -0.7021006 -32.452724 -22.688177 19.966316 -11.461749 -17.38994 11.298104 10.388926 -0.9483372 26.086706 3.6499531 7.7238283 3.813391 -25.873322 -1.7419271 19.999273 -9.244797 -8.816985 -6.8140244 8.001877 -40.051117 17.7335 19.327486 6.0594363 5.2064924 -6.457466 -13.930452 14.069054 6.8914027 -2.0823147 25.693163 8.454976 -7.4634004 23.490507 7.269016 0.8535706 6.3451586 -11.762753 -11.105399 19.59836 -42.070145 -22.511368 -6.67667 -25.052765 -17.483276 15.964151 -22.43589 5.742523 -14.858155 14.9631405 33.793007 18.827244 -2.1177497 -12.091069 -2.2765799 0.9145385 4.5057454 -1.5410168 -6.9849744 2.3870084 -29.855354 -21.488686 10.3145 -3.21697 -13.739891 16.72703 -1.3044392 -9.270522 -0.05346638 18.645496 30.068842 2.7553916 8.99846 -19.098818 3.8486924 20.265648 -21.179806 -0.08006359 -21.68606 -4.7497215 -21.097408 -21.662792 12.117027 -34.062546 -5.04789 -0.20711875 6.4287124 6.50783 18.394028 11.134384 -16.261911 -1.5776694 38.494514 35.778965 -16.660341 15.913568 18.624445 0.37586263 -8.428414 -43.915386 -26.708344 -17.133211 28.817104 27.0999 -24.612856 3.289513 0.17563073 34.801476 2.054895 0.4816177 -7.971292 30.589125 -12.27328 12.80333 -16.403711 17.394922 -7.90051 5.2042685 13.234701	A47934 is a cyclic peptide antibiotic produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a heterodetic cyclic peptide, a cyclic ether, an organochlorine compound, a polyphenol, a peptide antibiotic and an aryl sulfate. It is a conjugate acid of an A47934(2-).
44260124	6.6673546 10.32878 4.375987 -13.983076 8.158914 -11.103491 -5.1450725 11.499744 -11.136207 7.2253447 15.10174 -16.058126 2.967967 -1.1862378 -1.3924291 -9.5859 -4.3030515 10.198293 -22.873707 0.49312738 -11.975945 -11.317335 -1.8437867 -23.387014 -9.110661 16.78185 0.9549044 18.255257 -12.014309 -13.356382 1.7998264 -10.824201 -2.7310312 11.58745 15.733928 13.48491 -8.879382 29.525301 -4.866792 13.416562 -5.613155 -17.681973 -3.3609426 -4.9568486 -21.486317 1.5708407 -1.2638913 3.974315 -1.2040651 9.295644 16.573122 5.408294 14.103292 8.492106 12.695857 -15.65337 3.2173777 -1.7220567 -1.0443624 -9.463076 -1.8912061 -21.803902 5.7487783 23.96984 11.175474 2.5194123 0.18519907 -4.238093 7.354419 -6.7911825 -0.8016325 -2.0828245 -10.841729 12.025872 -2.985889 3.9299817 -6.9924097 10.628863 2.7959046 5.4250655 -13.37478 -3.15878 0.8567728 13.587199 2.678081 -1.6126621 9.028353 6.6950517 25.07985 -9.966557 2.4166374 11.982074 12.730575 -4.116501 -1.3818684 0.973732 5.988519 0.1245795 11.059895 15.993586 12.029034 10.529667 -8.440639 -1.1186836 -18.708548 8.40764 2.724473 0.28352916 9.496119 20.96626 -13.638864 8.103446 -18.861908 -3.6890144 7.02047 2.8525624 -5.1077857 7.901216 12.076192 18.576735 25.492609 6.318592 -15.899851 1.0397576 9.482954 -35.553165 18.757668 25.070576 1.9365393 15.54906 22.584839 -13.937488 -9.240381 8.886492 14.197206 -4.0829735 10.630879 4.1803536 28.367933 -0.46379185 -12.220506 3.2723327 2.4441597 10.411577 24.718973 -30.00289 -7.347342 24.451435 -18.274496 1.7528478 8.155998 -0.44035947 -17.713509 5.5987973 -11.570851 8.597609 9.634288 22.564758 30.67294 -2.3233917 -18.42915 8.14103 -13.719172 -15.497561 18.28087 0.88768137 11.21447 19.522099 -9.6953535 14.961196 10.906216 22.317799 -1.6406233 1.8988967 -5.279862 -1.9214907 32.545395 10.937991 -22.542946 -26.985865 2.1914904 4.8432665 -11.015104 -1.7812874 15.385252 9.494467 -6.24822 1.5044382 9.515218 17.311724 8.616376 27.52712 -5.5259223 -3.7235477 -0.7212808 2.5181208 1.3629556 13.280286 9.07135 2.8609257 -13.828154 -3.2523756 6.8462996 6.0465393 6.7209063 -12.07982 1.0991383 -0.72038865 3.2389839 2.3393867 -8.511044 -2.7676957 8.690918 -16.931574 -2.3493981 0.7667773 -12.031069 -0.2127524 19.14178 -6.9985666 -6.986655 11.846088 -9.952187 7.176366 -34.13411 1.0265199 -11.808355 -0.9184043 -10.381948 14.784007 1.8232417 5.7511663 -10.845452 -10.172178 4.2185717 -0.5021416 21.930174 -0.36863792 -10.778306 0.95640993 -1.3178251 -5.3286266 8.076979 -7.91474 9.581599 7.4195027 3.0849907 -4.798777 -6.535093 15.389446 9.940025 1.9891808 1.0312791 4.836376 2.7071638 -5.883841 11.665361 -13.996433 -13.8588085 -10.012828 6.262177 -11.126704 -2.4639773 -10.843351 15.510827 -0.31537956 3.3869407 -12.442274 15.951055 -7.1893067 -10.849902 -6.1685133 4.9846034 3.0715044 4.873057 22.760056 -7.0249925 -9.429878 14.283133 -8.481988 -7.06766 -3.2047677 -8.0854645 -2.104512 18.372643 7.529028 4.623284 -1.9107145 12.12236 9.671674 18.34936 6.4481072 12.300817 -3.7471225 9.38398 -14.516595 4.771184 4.438689 9.246503 10.500569	N-icosanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as icosanoyl. It has a role as an animal metabolite. It is a sphingomyelin 38:1 and a sphingomyelin d18:1. It derives from an icosanoic acid.
44389277	-0.14267933 1.9144626 -2.1887717 -1.3425052 0.16871074 -3.8106022 -2.333886 1.5073541 0.59053934 1.6554698 4.3985686 -5.3644814 0.4764234 7.40965 3.5331497 0.6815912 5.0723166 1.010186 -7.2988863 2.759327 -3.0432754 -5.5363655 -1.6977503 -3.2306762 -0.09779726 0.5902641 0.2791642 7.7284064 -1.6625048 -1.0606381 0.69470435 -1.6575077 2.8210654 2.9345741 2.2121785 1.4634992 0.5474081 0.798153 -0.35232028 -1.2040582 -2.467586 0.76631355 1.7051257 -3.9452834 0.5794174 -2.6543722 4.925867 -2.229369 1.6570295 5.7506695 3.207657 0.08570098 2.2798448 2.6055102 -1.2142311 2.7044663 -4.2054014 -0.66851336 -0.785931 -0.49186033 -1.640732 -2.8496714 -1.4896878 2.3982644 0.35916886 -1.7841578 2.0918474 2.2369096 0.361522 2.2569656 1.5918558 -1.5118854 -0.22922748 0.051577263 0.32863975 -3.95594 -3.190787 8.121941 5.064604 4.0657225 0.0128314495 -3.0939994 0.68063056 0.98107195 1.3800707 -1.8565009 0.529462 -2.5189772 8.339786 -4.1455493 0.6354689 -2.7313788 -1.4529897 -0.35603243 0.113415144 2.008252 0.2696285 0.95947635 -2.7720747 -0.28130922 1.0382512 -5.8511667 -6.6541767 -1.2834628 4.936176 1.6119313 -1.5873628 -2.544476 0.2567693 0.19775262 -3.7992158 -1.0374111 -0.96260107 0.04167819 5.6776977 -3.1558685 0.36323762 -2.2882404 2.7808669 5.201797 2.6456068 0.8872896 -5.24245 -2.5024893 5.9141054 -6.0539937 4.8317738 3.7110248 -2.8449216 3.4767938 2.141039 0.7131378 -6.0830493 0.3563089 8.15151 3.8165941 0.70651424 -0.31942052 4.2784376 4.97776 -2.7444346 -1.637836 -0.70900166 4.177904 4.6394825 -4.067731 -1.9231162 1.8724089 -4.799639 0.32082498 4.156565 -1.3861578 -9.656204 1.6788653 -2.206937 1.1770463 6.017951 1.7939824 0.2694105 -4.4285436 -3.2720175 1.0109518 -2.6946645 -3.2034757 3.2569327 -2.6806822 8.6383295 2.7659726 -1.2203921 -4.0849924 -1.1348784 2.0671194 4.606759 -1.4308425 -0.8221339 -1.1139337 1.1019137 1.9141228 -2.7153156 3.4853148 1.6535497 -1.0630541 -6.754542 -2.2558935 3.6319294 -2.1562886 -1.2406242 2.0351827 0.26312286 1.7611264 3.1438668 1.0865895 1.7016871 0.264121 -4.080953 1.1950445 2.4442277 -1.0896771 -0.20879807 -0.37190753 0.85184073 -5.165126 2.4435968 3.5459726 -0.5595819 -0.39151102 -0.48143515 -1.8260844 1.4578806 1.5670943 -0.020527333 2.2819226 0.4281519 -2.4851434 1.6963385 0.35847187 -0.777047 0.1934603 -1.1115187 -1.9146065 2.911962 -5.7042036 -3.3978248 0.75559694 -3.8516467 -2.434747 2.6276298 -1.5296545 -0.7988248 -3.0858364 2.2683163 2.366465 2.8570611 -0.20071045 -2.379433 0.39605507 0.5127285 0.9101938 0.2973102 -2.9583263 -0.5566732 -5.258433 -4.2836123 0.607869 1.9692444 -1.2008326 1.3976932 0.3196585 -0.9512778 0.100903556 2.9927933 4.778096 0.68808454 2.107714 -2.5903797 0.6854865 2.6774452 -5.482741 -0.15230046 -2.468687 -0.92345273 -3.3652341 -3.5374496 1.3403347 -5.8540444 -0.5155206 0.40291303 0.016221955 2.460808 3.7372644 1.7577128 -2.050818 -0.9818162 6.471509 5.4361687 -1.5349785 2.3272326 2.1773248 0.18947545 -1.3165376 -7.681902 -4.4795504 -3.2728076 3.5167902 5.402928 -5.380087 -0.95152795 -0.7990259 6.5028667 1.594523 0.14463261 -1.0037382 6.3522716 -0.25345385 0.6225052 -5.6630435 3.3082998 -3.7264724 0.6421113 3.1593459	5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone is a butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3,4,5-trihydroxyphenyl group. It has a role as a human urinary metabolite. It is a butan-4-olide and a benzenetriol. It derives from a gamma-valerolactone.
10366522	4.9689913 4.097849 -2.8969157 -2.8805444 -6.1500044 -3.9682252 -5.836578 -0.3276345 3.1268914 8.692595 11.772531 -10.407509 -1.0154232 17.08603 8.504792 -0.35183215 16.587887 -2.0676863 -12.743324 5.404842 -4.0766773 -15.878995 -6.1280007 0.6041093 -4.87506 2.7277799 -1.1097137 16.329044 -1.9931949 -9.805909 1.4227465 0.093283035 -0.11724451 8.269862 9.004849 2.835883 -1.4231336 6.3141265 -3.8961356 -1.5840956 -5.087092 5.7555475 15.85018 -10.713512 -0.8028121 -1.3140703 4.1209755 -3.052862 -1.9487242 6.159146 8.772555 -7.393333 5.4902315 4.0774364 -0.5459298 11.937469 -3.7877753 5.8866963 -2.3576312 -1.5965868 9.548768 -8.844453 -4.673869 13.155915 -5.3044147 -6.126931 3.5757341 6.232274 -0.97067606 -0.26910818 -3.5337 -1.5240957 -9.214031 -3.2942824 4.1256285 -5.742895 1.0540428 12.776772 8.54475 9.065287 -0.7482398 -4.2161775 -1.1899543 8.813945 3.3563395 -6.0504847 1.3720639 -7.1863337 12.993256 -3.4885445 4.073079 -3.6689079 -3.8847044 1.0002722 1.7573588 8.988561 0.10080712 4.2482347 -11.015552 -3.7957985 0.27139223 -15.133583 -7.832409 0.10329947 6.5756917 6.1106224 -5.9534883 -11.070816 -2.3933213 6.5261207 -9.21795 4.611641 0.28844786 -2.2647557 10.042863 -5.3255343 2.0263357 -4.306606 5.047618 11.195604 4.1679053 4.1673646 -5.1554456 -2.8275235 13.522997 -11.850526 9.685725 3.6451318 -4.4044156 9.395383 1.4685322 2.581514 -14.009595 0.20440339 12.625407 7.7129703 0.47564918 1.3832499 12.329203 10.692822 -7.577797 -1.7094452 -0.8663182 6.199912 4.4120355 -11.917854 -9.193706 2.2261097 -4.522398 -0.5187406 -3.1102238 -5.048036 -13.891631 3.9997964 3.858297 -0.4925972 6.23115 5.908139 5.108777 -6.44797 -3.1819823 1.8468266 -5.041245 -3.7943912 -6.824692 0.016987495 12.216024 5.198039 -8.953857 -6.687981 1.8980434 7.119306 2.7217388 -0.12367616 -1.016841 -3.6531303 0.93478084 6.943788 -3.8724995 3.8167715 -1.4261273 2.4266562 -11.6940975 -2.3759081 7.094122 -0.62653327 -13.136383 7.231785 1.3103235 2.6566417 9.997604 4.2457914 3.5397902 -6.9087424 1.9730829 -1.1188349 10.3934355 -3.6864445 1.8191721 0.8207173 2.1804254 -0.83264 5.2878075 8.981044 0.68534654 3.7235558 7.399048 -3.2625964 6.7453327 5.503157 -0.969226 4.92811 -5.8151164 -7.148976 7.2112355 -1.3066263 -1.0322399 0.44475004 2.32243 1.8158426 6.3168073 -8.615233 -8.07188 -2.0239122 -3.9189398 -8.819705 3.390993 1.7606047 4.3837924 3.6780455 2.4099214 8.188562 4.496017 -8.318676 1.3239262 3.963475 1.1721749 -0.87798464 -2.3918388 -14.520246 -3.2963288 -0.27739948 -8.235146 3.274655 -7.466112 -5.1975117 0.7992594 6.6711664 -5.539192 -5.25624 1.5273167 4.5628505 -0.0818782 0.1291374 -0.93788236 6.361984 5.991205 -4.3682604 4.2633457 -5.082736 -7.469901 -1.4309839 -9.039759 2.9095988 -8.075171 -5.108981 3.2830374 -1.3319927 3.8368344 -2.0590763 3.7370079 -0.4298525 -3.9285378 16.759172 9.016391 -4.610902 0.44272807 7.9072394 -1.6125253 -6.2815404 -14.860637 -5.449996 -3.696568 4.892251 3.3150413 -6.9484477 -9.15645 2.9331987 10.9032755 4.279729 6.752503 -0.885079 14.80059 3.1444316 -5.4873405 -13.516194 4.1605287 -3.3738823 3.4326005 7.8128386	Wilforol B is a pentacyclic triterpenoid with formula C29H38O4, originally isolated from the root bark of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a member of catechols.
5281887	3.0608041 7.01167 -0.7492957 -2.1592789 -1.6394699 -14.455986 -4.029589 -0.28073415 5.134442 5.7056293 4.595665 -7.069657 -4.7592897 11.694518 4.758379 0.29879794 9.408478 -3.49373 -15.360897 10.100852 -7.766412 -10.313221 -8.755839 -5.9007463 -7.198407 3.38519 0.6127035 13.503901 0.040880203 -4.185703 1.6999837 1.5456686 2.8737264 8.279577 12.609992 -0.065743744 -1.3452471 6.60251 -0.66715896 -0.076819 -10.379405 4.074193 6.6087737 -1.5570967 0.074417084 -3.2216694 4.1775217 -0.8618421 -2.5448186 12.747176 6.846633 -3.422528 6.3839245 0.15509905 6.678756 6.0307856 -4.217223 6.5342417 -3.3740015 0.4607833 2.8108084 -6.3627844 -2.930584 7.640924 -4.91732 -1.2744552 2.3480105 4.5426435 0.9005268 -3.9397256 -1.7367209 4.971005 -5.0207176 0.8605427 2.5759015 -8.818723 -11.314188 13.208249 5.459719 6.54457 -4.3847985 -6.3564014 -2.968575 5.977492 4.0553517 -7.0809393 5.084785 -2.5712569 12.438066 -5.6152873 2.6802936 -5.2012153 -4.5065055 3.4413009 -2.088861 0.31476828 1.55372 1.6722512 -4.646586 -3.122764 4.0526195 -9.4274435 -12.966982 0.1629911 10.493341 4.76217 -6.407395 -7.0981956 -3.2624965 6.10828 -8.196332 2.3274505 5.827063 -1.5131818 12.261452 -10.352301 0.10729982 2.5018642 8.018533 9.650222 5.4885874 3.1396015 -7.614676 -4.8635893 10.135304 -15.963542 13.522987 7.7327695 -9.172784 7.7582216 2.2329454 2.7807834 -12.642508 6.640236 16.574747 6.2525816 5.6566443 0.116484955 11.199721 11.107041 -7.811539 -0.2230653 2.5919244 5.374451 10.861721 -7.149038 -7.4130664 8.799633 -9.199866 2.9372504 4.262043 -1.0042586 -8.967077 2.3459234 2.1920617 2.4211419 12.350714 4.5394273 10.010872 -7.191223 -12.942323 1.2832354 -7.5798206 -2.8147852 -3.5868797 -4.250454 20.282911 5.187663 -6.9262137 -4.010765 1.2834115 5.1917415 6.3666 -0.52781963 -2.397101 -1.7707177 4.087529 8.914567 -4.6467924 3.4927094 -2.6234393 4.014682 -11.936964 -1.5286438 5.2951045 -2.50994 -0.94958067 -4.4915357 1.0110538 1.9561092 9.593007 4.243478 4.6113625 -0.59621423 -1.3641462 3.2652407 6.129598 0.037599355 1.7222424 2.2788858 4.327109 -2.6858962 6.3221903 9.68765 5.0932183 3.8312101 0.62504107 0.871456 2.0436473 8.1022215 0.11287325 0.4568615 -5.7318344 -4.591904 2.32038 5.8205366 -1.0868987 -3.2558062 0.25829145 -2.6315145 3.7098863 -8.029779 -5.282183 2.7332132 -1.6669213 -8.617001 -3.6422567 0.32917172 1.4791436 3.1728435 0.77353615 3.4893265 5.4439144 0.23091616 -1.4341043 3.7303705 4.909774 1.8000678 -5.034822 -6.7080855 -5.8445454 -5.476161 -5.3987994 2.2924473 -1.1105566 -1.3818002 2.3850284 0.7351353 -3.6914072 -4.3423285 3.3796866 4.71865 -2.9549327 5.0297613 1.38976 8.435314 5.015257 -10.866224 -1.258575 0.9469499 -7.6436787 -1.5527645 -3.2241905 0.74887985 -7.6358333 -5.435963 3.064692 0.28422982 7.4017076 1.6782589 -0.9135194 -1.5942785 -1.6858779 8.65275 13.737035 2.1243281 -0.8595835 -2.655738 0.040715456 -2.313696 -7.758888 -8.152866 0.36274642 2.3018777 4.58403 -10.143987 -7.901981 -4.072612 12.468409 4.376572 2.6060026 -4.1272736 15.364754 -1.073796 0.065227866 -13.135098 1.3092785 -6.3750024 4.909238 6.1237955	17beta-estradiol 17-glucosiduronic acid is a steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 17 via a glycosidic linkage. It is a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 17-glucosiduronate.
441921	2.100193 11.390742 5.3938456 -3.313385 -7.793846 -27.852833 1.114679 -1.4527842 20.472904 15.5048685 7.0222716 -12.691786 -16.10831 23.915333 10.825633 -2.1682603 25.274109 -14.257784 -44.65546 15.785708 -10.088937 -32.513294 -19.56594 -7.358676 -22.895222 5.3058286 2.7684398 26.48546 2.8808954 -13.997414 4.8176217 1.8755442 3.1705902 18.336887 36.760895 -0.8129354 -6.0653467 17.585651 -3.5620582 -2.247676 -20.561533 8.360864 9.635603 -5.8300443 -7.6993833 -0.4470272 0.14179799 8.507935 -1.1754624 32.781498 14.760695 -12.127686 19.413944 0.73233473 24.10621 11.43235 -7.2970357 19.4475 -6.7784276 -5.3147554 14.463547 -17.362354 -0.7962904 24.53702 -12.130792 -5.957647 9.077127 9.196552 3.0901701 -16.792679 -6.259402 8.02474 -24.619005 7.9472237 6.215624 -11.05155 -23.192356 25.349277 3.3254123 4.4917197 -15.584334 -9.074069 -7.2683597 11.975525 8.680713 -7.5567994 16.999043 -3.1205916 19.089125 -7.4601736 3.1274955 -3.582985 -1.3878993 4.20838 -2.2376816 -1.1126102 13.282992 9.680565 -1.4317238 -10.148106 15.89924 -10.282676 -22.551065 1.3164909 18.090363 14.534534 -8.124556 -4.4134436 -0.13997474 16.224571 -19.240053 13.724615 7.8318357 -7.3498325 24.633217 -20.062872 -6.811521 6.1070614 20.934708 20.114338 16.920063 8.744989 -15.510894 -6.0019026 15.025181 -41.043304 30.236645 14.006361 -23.01571 21.425709 0.9264463 4.4112377 -27.356514 24.366932 38.385532 10.719941 10.511398 0.33335733 31.336027 27.081749 -20.83924 -0.5771064 5.8334618 9.907955 31.494818 -20.27513 -19.895565 26.13268 -25.665861 3.4375334 5.6591406 2.457923 -22.545044 10.659315 5.8149085 7.3283176 28.087536 19.640047 36.238987 -12.326718 -30.766603 5.013127 -15.917048 -5.989063 -7.3100247 -0.70346326 47.711395 16.362947 -22.341393 -4.88683 15.473704 25.033184 8.922787 -0.6750884 -8.089007 -3.5770454 16.882248 24.779654 -6.581209 1.1262347 -18.294474 5.748078 -21.095507 0.0065389425 7.129937 -5.216197 -1.4907092 -9.976748 6.5580735 -0.9484235 14.694449 13.883515 7.5561075 1.2809145 10.264995 13.350027 9.706505 -1.1868923 4.951038 8.794643 6.2636595 4.1526847 13.231866 25.998783 10.381007 2.573453 1.5186881 -1.9275283 2.8182733 15.022685 3.334275 -2.346465 -18.86797 -14.681323 -4.086478 12.876961 0.26748785 0.4260401 9.2442665 -6.0611153 1.9700224 -7.0267544 -5.3849792 13.120101 -7.5316243 -21.289114 -17.68108 6.601763 10.194402 11.534366 2.5139778 5.6499496 7.2024856 -0.72608155 -3.0535674 4.64014 20.186062 -2.5873837 -22.581327 -20.333776 -10.463756 0.08519505 -6.516488 0.15474203 5.509006 4.2884035 0.31347734 -3.4526882 -7.855868 -8.2108755 5.8671513 6.2545333 -11.086824 10.225226 10.343235 19.92484 4.9022784 -24.388823 -7.6569853 7.2291293 -19.734388 -5.4216623 -3.1571681 -1.3782562 -0.77843964 -8.302911 14.063363 5.3008533 18.119665 -5.3310804 0.6536735 -2.8029954 -1.1743069 9.576116 27.725603 19.064575 -5.8158016 -6.0699863 6.7063837 2.4145129 -11.7297125 -5.958116 -1.2449313 -1.3069658 11.013205 -17.180878 -21.22727 -8.01868 27.642076 11.835502 10.572403 -9.347156 38.234764 1.7909536 -0.5886458 -32.79118 -0.07802337 -4.52991 13.414071 10.464762	Ginsenoside Re is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent and a nephroprotective agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
6857396	-1.6221466 5.462373 2.454136 -3.8802333 -5.207749 -10.305035 -0.64754033 -0.2131963 2.423863 3.0704968 3.8196423 -2.6023798 -3.8527718 0.13713712 0.10650951 0.60430825 2.6744165 -3.4488397 -10.957941 5.741646 -4.8096533 -11.796706 -6.6819744 -3.2726023 -2.7629218 2.3124108 3.9747455 4.7042246 -0.22962701 -6.0700693 1.7351338 -6.1244917 -0.47552267 5.6526775 7.2168236 3.3526428 -3.0396814 5.7151365 -1.3500572 2.644046 -5.661809 3.2489634 2.6653328 -0.7604466 -2.7506115 0.7901685 -0.3022672 4.5540524 -4.4216113 8.376768 6.2965255 -1.3268102 4.460915 2.8648958 5.348922 2.5268996 0.79931366 8.023972 -1.7071996 -1.9403877 5.0443926 -4.6667852 3.001 6.7935643 -4.569543 -0.7930261 6.138638 1.8151171 -0.2047648 -2.5520463 0.66262525 3.6233475 -7.9869084 -0.6115673 -0.8240355 -1.6430124 -6.064677 4.1357226 1.798204 2.692747 -6.8511324 -5.4412923 -2.055985 3.2457893 4.6662974 -4.989653 4.023983 2.2462275 6.6297073 0.38464093 0.34663203 -1.1256933 -1.1628567 3.8740497 -1.8832825 4.9341106 3.6563418 0.7677195 -3.7821739 -2.1890724 6.1966367 -2.0539143 -7.532901 -3.8359926 4.1200542 -1.0901532 -4.761016 2.049275 -0.43746942 4.748623 -3.9955971 -0.89478385 -0.5529666 -0.40079165 9.251478 -4.364954 -2.6567438 3.5556087 4.916106 4.048542 1.7178448 1.8115494 -5.8643284 -1.3023119 4.6739864 -6.5288897 6.784973 8.475151 -5.0697145 4.6181965 0.8185417 5.3849993 -11.208438 7.591022 11.198557 -0.71156186 0.74578136 -1.0665352 13.780497 5.3763547 -2.1470633 -1.950779 -0.28357726 4.7792263 9.029317 -8.9015 -3.607732 7.851079 -3.3493207 -0.17302985 -0.31645203 3.5207553 -7.9700565 2.6274536 3.3805225 1.4538047 9.583806 5.5903425 8.530895 -3.3562045 -9.246853 -1.4536695 -5.0711923 -2.124461 0.9738566 -2.7923086 12.453857 2.860354 -7.2296066 1.1953119 2.353521 5.676168 4.7965956 -1.6033556 -3.0529783 0.5706174 11.02126 10.948297 -2.5261998 -3.413743 -3.4744043 -1.7840809 -7.5926876 4.3634295 1.3265008 -0.18968749 -0.8489351 0.044727847 3.6892927 1.785213 5.826906 4.815634 2.5866563 -0.063220985 1.1484604 4.153673 6.014911 2.1203961 1.7626119 0.13529822 -0.75356877 1.346754 3.654343 6.8339524 3.0187676 -0.8501889 2.9608839 -0.753156 2.0425258 3.561694 4.283889 -1.4681752 -2.5276027 -0.62692386 1.1480702 3.497953 -3.487842 -1.4577743 3.8944793 -0.17783707 1.0166707 1.4285984 -2.4517593 6.439409 -6.75284 -2.9398997 -3.2695096 5.1569304 -2.4350162 4.7357974 0.37473017 1.5821285 -1.2071099 0.110008925 2.3503006 -1.685981 2.8670828 0.43247604 -7.2649736 -5.966811 1.2063577 0.6969185 -1.9226117 -1.9434179 5.407835 -1.4099674 -1.6608789 -0.5388866 -3.3941815 -0.34931093 5.9368377 1.9327635 -2.3985314 5.022848 1.0638583 1.3677866 2.575257 -4.081649 -0.9590732 1.6743209 -1.8205785 -4.0973663 0.8235316 -0.14286734 0.33426487 -0.8874631 3.6963122 1.8710052 7.077871 -4.2896094 2.050216 0.71945906 -1.9669645 2.530779 7.471734 6.5619564 -1.256989 -2.8711789 0.63074565 2.5578194 -2.6828966 1.3872607 1.7987735 1.2839799 5.8827863 -4.540369 -4.402502 0.9111551 6.3631983 1.7811573 7.371302 -6.6442785 11.543461 -4.649384 -1.905554 -11.896622 -2.3447838 -1.9846075 6.3157883 4.2355475	N-acetylneuraminate is a ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-acetylneuraminic acid.
70697844	0.3004629 11.909238 -1.0155634 -4.758396 1.9685228 -21.855907 -7.6622405 4.0130644 0.33742958 4.785504 11.523915 -11.956869 0.4209987 14.996433 9.205244 -2.3118565 8.052739 -0.8753718 -24.2314 11.651581 -7.109316 -13.212946 -4.5082984 -12.416023 -3.7920113 0.96053517 2.6247973 15.583966 -3.3398404 -6.2664003 0.037256584 -2.6773837 6.473629 8.370784 9.236868 3.7351756 2.2651403 6.798326 0.61946964 -2.5470443 -7.6825595 6.3302803 1.5592467 -7.719787 -0.005371183 -5.126732 9.607964 -3.1659448 -0.4369029 13.824237 12.535603 0.2032237 6.250448 4.2985673 3.3556538 2.0450835 -10.0821495 -1.6175282 -4.7622113 -0.5782717 -1.8138942 -2.904725 -4.5500336 4.645939 -3.5203001 0.256687 2.542399 3.6539886 -1.1270785 -0.4270224 4.540724 3.0972483 -4.5399823 4.223543 -1.8923041 -7.954985 -17.738682 18.072777 9.891986 10.827097 -0.55143917 -9.138741 -1.3507669 0.41164854 1.3956432 -3.8399625 1.0803027 -4.178023 15.064377 -7.6246204 -1.2476712 -9.981547 -1.0335202 2.9054108 0.39808586 -1.5297791 6.050324 0.6688113 -9.173912 -1.3455199 3.419464 -9.8495655 -15.220782 -3.0347755 10.643649 5.597118 -1.1525685 -7.5859375 3.8527143 1.4694175 -7.0528955 -2.580731 -3.6748488 -4.337554 16.778517 -9.5782995 1.1747278 1.5980642 7.536725 11.961765 8.8229265 -0.56547874 -10.435081 -5.684299 14.661381 -19.209784 13.228664 12.030966 -8.5460005 6.661769 3.7542078 2.0142787 -15.209035 5.4069037 21.498888 9.853411 0.72132885 -6.8649664 8.777947 15.366825 -4.684144 -0.046896104 0.89570737 7.7783785 22.299856 -13.286068 -6.171219 7.65663 -13.1221075 2.950156 15.55286 -4.042086 -21.363089 4.6976566 -3.7270432 4.294334 12.820146 4.080811 7.5664783 -13.912927 -11.014324 1.7391508 -4.4650297 -5.129471 11.826907 -3.8998806 26.248995 10.231024 -8.631264 -8.17548 1.3710188 7.6478615 11.810343 -2.5216956 1.0119598 -2.2461963 10.315469 4.1508164 -7.2281027 5.6348095 3.2979321 -1.3861804 -18.024296 -4.9736457 5.324643 -3.1121817 -7.083179 -2.0306559 -1.9104445 0.28805828 10.260549 0.5828797 3.1385136 2.5983071 -7.5919833 2.3216617 10.237503 -1.7384591 -0.37757415 0.3728379 2.5860398 -13.740515 5.369279 9.829603 3.5084007 -0.7568785 -2.641574 -4.016171 8.438049 5.3553996 -0.3321792 7.0499983 -0.37361503 -4.2852173 4.124166 5.836084 -2.086566 1.6463958 1.326742 -7.453688 3.7666953 -11.278661 -10.730185 1.2096071 -9.888117 -4.4638033 2.764543 -1.4491425 3.4032063 -2.7160947 6.9553804 13.672352 6.4745436 -2.8940406 -7.3317604 -1.1087828 1.0014279 0.17587559 -5.894441 -8.158301 -1.9429257 -8.9974575 -6.967713 -0.39191496 4.4648743 -1.8770689 2.438885 -2.9988635 -5.0598474 1.1342882 4.406611 12.484866 -0.10422975 2.994237 -2.965522 3.3173969 5.790707 -13.164556 -3.2817395 -6.4017177 -4.951631 -9.225635 -7.407402 2.7645283 -10.745903 -1.349764 3.2960293 2.5319383 4.1654553 5.069649 3.9264479 -3.706492 1.1570079 13.444355 16.78268 3.0724397 4.963885 4.8778973 4.942972 2.1012778 -13.54006 -10.519706 -6.788274 10.274498 9.731888 -9.359611 2.4757538 -4.3422923 15.214875 4.467629 1.5792975 -0.8029575 17.00798 -1.5223153 4.4473333 -12.865875 4.3010592 -5.7654934 5.7866063 9.048613	Leufolin A is a flavanone glycoside that is (S)-naringenin attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a flavanone glycoside, a cinnamate ester, a dihydroxyflavanone, a beta-D-glucoside and a (2S)-flavan-4-one. It derives from a (S)-naringenin and a trans-4-coumaric acid.
2952	0.4092662 9.245294 -4.1251097 -1.8576401 -0.7831242 -6.5076084 -9.327601 4.3843803 -3.396965 3.4336631 8.786562 -9.568215 1.7411263 8.852837 1.5713532 -2.1131613 2.0361261 2.4922407 -8.444295 4.129068 -5.5181885 -0.9977129 -1.4334321 -5.6137285 -2.6297057 -2.9874651 -2.396408 6.3517966 -5.162652 -4.4712033 -2.9136052 -1.4855036 4.194002 3.2954078 0.98708725 5.594185 0.5526459 1.8279843 0.205614 1.275017 -1.2164075 0.6136387 -0.4042933 -1.5744282 -1.5798979 -0.7296664 8.360973 -4.5753827 -2.8983984 -1.429902 8.513675 -0.89388525 2.1496198 4.8552494 -2.2527814 -2.3163548 -2.8286955 -5.8792367 -5.928052 -0.07011246 0.4939475 -0.25808525 -2.2941856 -0.18448085 0.15094157 3.642636 2.0983565 4.1574655 -1.428596 1.673604 2.5276859 -1.3161298 0.74698406 1.1172041 -1.3527405 -5.285325 -5.1211944 7.6884604 10.601241 5.7451773 0.7249222 -8.526591 0.57721686 3.3987153 -0.21658155 -3.6780517 0.70745885 -0.3770135 8.95471 -4.1125126 -1.8367146 -4.904128 -0.07036983 0.29336017 -3.185815 2.5493572 1.7344139 -4.073174 -4.9107013 1.1379553 -3.2847908 -2.7760773 -6.3907895 -2.7038221 3.9345622 0.6815936 2.176083 -5.433442 2.792412 3.0232854 -6.9530253 -2.1192102 -3.396196 -1.7331003 6.514156 -2.815905 -2.1135252 -1.9218619 3.2098083 6.144844 3.1198 -1.9744039 -6.7324777 -5.4186163 8.782821 -5.480265 6.5696354 7.2899857 0.074781045 3.4619253 2.1253967 -3.2473612 -6.215688 1.9451597 5.684828 2.3872545 1.8997127 -6.230188 2.6256692 5.790004 1.9900467 -1.7971703 1.0273689 6.1798506 11.417173 -2.1493945 -1.9405565 7.9990954 -4.4883375 -1.6843526 7.5979176 -4.4054885 -10.556934 -1.7689099 -1.0027295 -0.9926552 3.5855243 1.7552493 0.4430269 -4.342256 -2.22129 1.3997569 -7.27262 -1.0817066 7.1346755 -4.1266165 10.847036 4.6937213 -4.956226 -6.5529356 0.19466178 1.6077727 6.848102 -4.7676606 4.230523 -1.9991263 7.1747413 1.5640556 -3.6240964 3.8306074 4.5493884 -1.2289908 -7.2395363 -4.401622 2.4482703 -0.093878806 -7.0864453 4.0125394 0.5294916 -0.864712 9.231373 1.5146854 0.71925193 -2.736139 -9.41479 0.44749779 4.39347 -2.100106 -1.9612335 -0.7095094 -1.5372717 -10.206781 1.8836368 4.294781 2.9053373 2.3359454 2.1978903 -5.152439 7.3819265 4.1322546 -1.6283107 7.9167795 3.2931817 3.6857371 4.6911516 -0.136504 0.3073073 2.1483674 -3.402641 -3.1274478 3.025812 -10.514077 -5.525949 -6.241028 -5.9936724 -0.2787085 11.416166 -8.414273 1.2755877 -6.567944 0.79144025 8.957832 4.6233974 -0.9503852 -1.52848 -0.5389202 -4.3607316 1.7823911 2.3710449 -1.4095184 2.0172307 -11.101371 -6.885359 0.7955242 -0.036247008 -3.3743267 7.8217587 1.3223369 -4.8737454 4.6768117 3.4150846 7.6366453 6.7382684 -1.4117873 -6.3683214 -0.5004273 5.6657286 -6.3378367 -0.44819734 -9.570846 1.3890026 -4.945408 -5.7997794 4.0160813 -8.798695 -1.9816874 -2.439334 3.233136 2.2115283 5.369891 3.0425062 -1.1083561 1.8522985 9.563613 10.134966 -3.8983543 6.5421157 4.6132617 1.0898312 -1.8954546 -11.1439705 -6.8403287 -6.5546737 6.294595 5.3530197 -3.686895 1.2046835 -0.054240018 4.3200836 1.6260139 2.472992 1.9510318 7.4565754 -3.8910744 7.112266 -1.4069395 1.3198844 -0.6889389 1.4249132 3.4851096	Dantrolene is the hydrazone resulting from the formal condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin. A ryanodine receptor antagonist used for the relief of chronic severe spasticity and malignant hyperthermia. It has a role as a muscle relaxant, a ryanodine receptor antagonist and a neuroprotective agent. It is an imidazolidine-2,4-dione and a hydrazone. It is a conjugate acid of a dantrolene(1-).
446987	-0.21231145 2.182006 -0.46135026 0.68237853 -0.93444985 -3.173993 1.6698474 1.1378747 1.8724681 1.4519709 1.1773753 -0.889591 -1.6344227 2.2405255 1.18441 -0.44883257 1.4475486 -1.0718997 -5.902303 3.3675308 -2.7890658 -3.7901697 -3.626596 -0.16026369 -3.13581 0.6174913 -1.3557497 1.7343036 -0.044025205 -1.985749 -0.11259349 0.24910705 1.1635453 2.1322188 4.204064 0.1464984 -0.027175397 1.7428073 0.044614106 -0.99822414 -2.5925407 1.7175896 -0.49956554 -0.90333956 -1.9742254 -0.24905524 1.5271726 -0.47406015 0.3867147 1.7525251 2.1123886 -1.2277024 1.6968755 0.32239926 3.4578857 0.27000585 -1.0579765 0.4550405 -1.6700333 -0.5847211 0.34168756 -0.988687 1.142166 3.0144336 -1.2156014 0.78543556 0.6232045 0.9933586 1.3882494 -0.9576369 -0.23071185 1.7320578 -4.2087555 1.5427731 0.68233365 -0.66025305 -3.6093059 2.392677 -0.36503246 1.3396755 -1.909869 -0.6813176 -0.5813383 0.72197753 0.02396664 -0.87582517 2.300195 -0.6821008 2.0124724 -1.0671128 -1.1760533 -0.36280596 0.7008128 -0.19773044 -1.0712407 0.009131536 2.7966502 -0.65268475 1.9009405 -0.7329161 2.6860912 0.07870178 -2.4771113 -0.24367477 1.0070143 0.23134032 0.38583696 -0.33750945 0.42082354 2.3284962 -2.3139856 0.44772467 0.29533023 -0.19656113 2.4087512 -1.1452134 -0.6879474 -0.31889674 1.9458256 1.1906983 1.1148833 1.1197451 -3.9170046 0.18806955 0.9557219 -3.6681674 3.9712164 2.0117753 -1.8494179 2.0935564 1.1494864 0.4088215 -3.8280466 3.3754337 4.5414195 0.04427008 2.7053003 -0.32967812 3.305328 2.6466084 -0.3361609 0.36917126 -0.33364588 1.4820329 4.022449 -2.0859408 -2.0914245 4.669886 -3.4018254 0.73184663 2.5688598 0.24560018 -3.5663424 0.74801856 -1.1683015 1.3566451 3.5678468 2.7121153 2.8297513 -2.0908382 -2.0817506 0.7257914 -3.0589278 0.4948007 0.668138 -1.8509924 5.7840967 2.0173345 -2.5718632 -0.30568147 1.7138288 2.960666 1.4092379 -0.06200257 -1.18181 -0.65327096 3.31081 1.82467 1.1376734 0.25746503 -2.1063867 -0.02682508 -2.0269885 -0.17668472 0.6555076 -0.114632055 0.042272836 -0.6497471 0.4329521 -0.53379846 1.937557 2.6708448 1.2397312 -0.17714351 0.6718634 1.2923768 1.496582 -0.5400909 -0.524154 0.09168029 -1.0528965 -1.012533 2.8513775 3.3827758 1.5648539 0.66045386 -0.8325872 -0.07431279 0.5548776 2.4605703 0.78497 -6.373227e-05 -0.9519412 -0.76452404 -0.056905866 1.2985045 0.031938896 2.1571994 1.7530406 0.36509237 -1.0791698 -1.5564326 0.2874384 1.6504469 -1.7816923 -1.9901911 -2.0530329 -0.1046062 -0.01488094 0.14883281 0.23922366 1.7376915 0.21736017 1.0041573 -1.2167419 -0.70458233 1.5275599 -0.2730784 -2.3145614 -1.4748305 -0.19415525 -1.011932 -1.4186168 -0.099776834 1.8706228 -0.13904071 0.43422902 -1.341797 -0.51625025 -1.8665599 1.4316305 0.49924695 0.36160964 1.7500454 1.253793 2.131667 0.072842896 -2.9072332 -1.3309088 0.6952089 -2.0825706 0.04849945 -0.87612677 -0.20273876 0.7590172 -1.1900845 1.651622 -0.91654646 1.8924952 -0.48528832 -0.5385563 0.2749435 1.3566916 -2.2895238 2.9269893 1.5151893 -0.3357345 -1.7484969 0.21577826 0.5649115 0.32264656 -1.4735433 -0.8664471 1.0124173 1.3638443 -2.7040832 -1.1136644 -0.77482307 2.1104321 0.39085373 0.59687257 -2.546451 2.0774038 -1.6074331 0.4884141 -1.9721102 -1.0302664 0.56810725 0.62702644 1.3829406	Fosfomycin is a phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus. It has a role as an antimicrobial agent and an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor. It is an epoxide and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of a (1R,2S)-epoxypropylphosphonate(1-).
11035822	1.2963569 6.01877 -3.529269 -0.030415356 -5.27187 -6.4313893 -5.3996916 -0.6932115 6.375543 5.5714316 4.961892 -5.947939 -2.6812453 12.64698 2.6745672 -0.8839549 11.80098 -1.28446 -14.26558 4.3205585 -1.0604583 -13.947681 -7.8466067 0.82795674 -6.323145 1.0817584 -0.40426904 11.097431 0.72015584 -7.0190268 2.5552049 -2.9711401 0.9661249 7.5304346 9.952115 0.6765671 -1.165739 4.237473 -4.059279 -2.0812292 -4.972035 3.9882488 8.787416 -5.007904 -2.1716368 -5.693306 0.89896 0.19583207 -1.4515998 6.2604694 8.003261 -5.2316 6.3218436 1.7700777 3.1216254 6.525474 -3.0717795 3.498779 -1.0549846 0.035175353 6.4274306 -5.2822347 -5.257847 10.06512 -3.8001986 -3.1259453 5.682764 9.081752 1.1103662 -3.9368243 -4.2354293 0.28516722 -7.2679343 -0.46436656 4.4549503 -2.8438003 -5.281727 12.612101 4.4109025 7.4444585 -1.7192883 -2.559961 1.8901553 6.991549 0.0751296 -3.9798863 4.362543 -4.3298326 9.7326145 -5.3181744 1.9106196 0.08124541 -2.1636457 0.17087086 -5.0958023 3.1788995 3.8447812 5.5229964 -3.9827452 -4.3561544 0.4561687 -8.608784 -9.559796 0.28935167 10.330691 4.6180534 -0.13583426 -6.755155 -2.3459184 4.538738 -6.7318254 2.7875237 1.3947718 -3.2977412 10.20163 -4.440618 -1.1779902 -1.3211182 7.2993436 7.089583 3.5282507 0.87192583 -5.8554683 -3.5576296 8.611775 -12.406993 10.597025 2.925004 -4.012923 8.467213 2.2750714 2.9561987 -7.3428917 3.881275 14.784774 4.6592402 4.5979457 2.113645 7.173864 11.627056 -2.2220387 -1.2003559 -1.6755226 2.1837459 5.5186834 -3.144284 -5.920922 4.327196 -6.2840242 -3.868743 0.8783818 -1.2055159 -11.438062 3.1394958 2.683997 -1.7462962 8.596141 2.2048607 5.930819 -6.704385 -6.1322837 3.2457714 -4.2401056 -3.1371877 -3.570084 -0.38597998 14.295586 5.279709 -9.644914 -5.678787 2.5841758 7.383441 3.2300186 0.3397493 -4.2931147 -3.5014513 1.3365574 6.4084444 -0.71281683 4.998755 -4.9471107 2.2073164 -10.146457 -2.438831 1.2331886 -1.5013531 -5.1339183 3.9794922 4.0062556 0.07294404 5.1610107 3.1995072 1.8880677 -0.48064977 2.8927035 0.9302326 7.0622716 -0.84508216 1.4487324 3.3303156 0.0339386 -2.9320447 2.0438495 10.05761 2.5072837 3.1817396 5.4563403 -3.1185184 3.8262415 4.1719885 2.7048101 1.2718191 -1.6327852 -6.712056 0.26790756 2.8668675 -0.22030556 0.8202393 0.05682151 -0.19888821 2.6686087 -9.605407 -3.6066682 2.5322008 -2.0214806 -9.176868 -0.87587816 -0.3174671 2.8563006 0.3003769 3.3431342 3.3821332 4.8471556 -0.81955564 -0.47353032 1.1561564 3.6786962 0.0410825 -3.846851 -7.6272073 -4.8035254 -2.8625653 -8.941254 1.9556978 -1.555287 -3.7683003 0.9985906 1.9325475 -3.8239949 -7.20646 4.5126433 2.3215718 -4.9664073 2.9374835 0.7252485 6.9128914 4.3474693 -4.371392 -0.39674935 0.90034294 -6.1201363 -1.8479127 -3.0277352 2.197377 -3.9183602 -3.772027 2.9501643 -0.35546187 3.207659 0.06373032 2.4709437 -3.1803548 -1.9400018 8.097587 7.149985 1.0734174 0.6453289 4.409114 -0.6718483 -2.4355736 -11.150934 -3.8423195 -1.223067 4.982488 3.5315928 -5.862664 -9.005709 0.110549405 9.522911 3.5332026 2.1374457 -2.6128232 15.144202 3.101891 -2.937519 -12.215272 5.3222013 -4.762254 1.4320503 8.022652	Samaderine B is a quassinoid isolated from Quassia indica and Samadera madagascariensis. It exhibits antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, an organic heteropentacyclic compound, a cyclic ether, an enone, a bridged compound, a lactone, a secondary alcohol and a secondary alpha-hydroxy ketone.
70788966	1.8759813 8.823265 -0.4780806 -5.961892 2.8482807 -9.6891575 -6.4008117 6.1353703 -3.20519 4.169833 9.255094 -9.602784 1.1382942 -0.44320923 0.01599563 -4.076018 -3.0081263 -0.1531503 -8.809661 4.393336 -7.966113 -7.6344438 -2.6132278 -8.102134 -3.8614938 2.4885373 0.7501477 4.709398 -3.9658628 -6.0551114 -2.4260871 -3.9600801 2.1596937 3.9118996 2.1355548 6.4025707 -2.3324172 7.8265157 0.92038375 5.774703 -4.181257 -3.6495974 -1.1190678 -0.8093361 -4.291538 1.766132 4.5179625 -1.5713798 -5.152232 2.788705 7.9873753 -0.29049584 2.9752352 4.9628344 2.2682302 -3.5762675 2.4678512 -1.9752835 -5.27235 -0.8007565 1.257061 -1.7720338 2.8103173 1.0026411 0.14390652 4.718113 4.5042796 4.1550803 -1.3751957 1.2902683 1.8802061 -2.0085325 -2.3613055 2.9041045 -3.818264 -3.0800881 -1.308226 3.4192736 8.349107 3.216929 -3.928648 -7.566701 -3.2626483 2.6145253 3.7962723 -4.9065747 -0.6024215 2.4796236 5.582277 1.3937218 -1.3682283 0.06305428 -0.6635061 2.476657 -1.729424 1.1511487 3.6780536 -4.344743 -3.404484 2.9972482 0.4165903 2.8264942 -3.812912 -2.011919 -3.7433848 -1.3328907 1.51334 -4.1848655 4.325877 2.4569476 -8.781589 -1.4348129 -4.124656 1.30551 3.6661913 -3.0826259 -2.2556314 1.1044003 2.3265488 7.6919594 5.978699 -0.9016595 -7.6665564 -6.3860207 6.191488 -5.481272 7.5244303 7.6697707 -1.5573561 1.5797955 4.093246 -5.7803855 -5.180982 4.7580447 2.5536783 1.5579554 -0.016645804 -6.6961474 8.858897 1.3094316 2.2572176 -2.108803 -0.18956842 5.787355 10.062919 -6.139106 -1.8177695 10.013232 -4.784335 0.21968083 5.9719043 -2.4672668 -5.672743 -1.5647016 -0.04208389 1.6304741 6.300782 2.7667086 1.9642283 -1.0712483 -5.911592 -0.3129103 -5.989724 -2.8883424 5.327638 -4.311207 8.378179 6.278794 -6.858477 -4.8395767 1.5019816 3.0343456 5.173325 -4.66321 5.0315495 -2.5774887 12.4664 4.9826207 -7.771652 -4.0680113 4.2347975 -1.2034533 -6.229471 -1.8827245 2.8944998 4.405322 -5.358662 2.5132396 2.8445983 2.0097213 6.869578 5.736938 -2.0062778 -3.3646955 -9.958802 0.6416896 2.5131664 1.045852 0.36096647 -1.8009197 -6.99143 -7.6467667 4.1846085 4.1886935 0.59202063 -2.3418472 2.8981621 -0.43645304 5.0343485 5.574614 -3.455199 5.662773 0.15139456 1.6851047 2.3393872 -1.4314824 -2.868937 0.57866204 0.6236335 -1.4908992 0.96022207 -2.14409 -6.594562 -1.2067456 -7.323202 -0.2241675 8.013441 -6.417153 -0.720352 -1.9835385 -1.4054017 8.36307 -1.2039049 -1.7932152 1.9686538 2.3829045 -0.121973455 1.6390855 3.5138445 1.0377713 3.9093668 -4.281103 -2.9096184 0.30483037 1.8476663 -2.172496 5.5585637 -0.18548185 -5.20078 5.309804 2.764317 5.9103503 6.175439 -0.77141845 -7.2885723 -2.1893654 6.850617 -7.94645 1.2138313 -7.246902 2.7356026 -5.4311576 -0.1449904 2.160551 -0.8270419 -0.51804155 1.4248447 4.204246 6.0041595 2.406191 -0.19952857 1.018062 6.7020974 7.3688893 10.32378 -2.9846363 5.607448 0.57200253 3.7619934 -1.3943119 -7.9807787 -5.3380036 -3.7098794 2.0836394 7.586758 -2.1217372 2.2285311 -0.06526143 2.8902147 -1.8665513 9.575733 2.4192228 3.8223417 -4.1918435 5.995696 -3.6670752 2.257843 0.5315266 2.85819 3.6921678	N(6)-Dnp-Lys-NH2 is an amino acid amide that is L-lysinamide substituted on the nitrogen at position 6 by a 2,4-dinitrophenyl group. It has a role as an epitope. It contains a 2,4-dinitrophenyl group. It derives from a L-lysinamide.
5243870	5.4530005 8.755388 -4.3215995 -2.398479 -1.6029787 -3.3578796 -7.9082274 0.5861749 -4.106604 2.0212493 3.6380265 -3.197328 2.027475 10.1339 2.444892 -0.3327027 5.8895445 3.872864 -2.0610933 4.497236 -3.5468645 -0.28483152 -3.9014583 -5.346164 0.05574687 -0.69736 -2.214167 9.038504 -2.561479 -2.3213449 -0.4396546 1.5001398 2.4220653 2.5853982 2.0901783 1.8702537 1.9897076 1.4658774 -2.0289469 -2.025408 -2.4925358 -0.22644925 6.24427 -3.6837838 1.1526055 -3.7290368 7.896035 -7.063756 -0.8108221 -1.3159567 5.136161 -1.2019087 3.5692067 2.4355335 -3.7673597 2.2781394 -2.447803 -3.369902 -3.3640752 0.79559946 -0.9649803 -1.0438644 -4.085408 3.866706 -0.51812685 2.4411125 -2.290711 0.9064571 -3.4722795 3.343675 0.40568355 3.0824568 -0.79696035 -3.30659 1.8827013 -3.9982607 -5.192127 8.903115 10.317535 7.817604 1.9087396 -3.086159 0.9132326 3.9787548 -1.2315712 -3.3723917 2.1059883 -5.3753233 12.910428 -4.983687 -0.51702636 -6.4222817 -3.8099563 0.5389174 -2.4057016 4.500069 -2.2585328 -0.27892134 -4.451878 0.82774806 -1.0246985 -10.560616 -7.5406456 -2.9443102 5.1767616 2.4907033 -2.9926922 -5.5499053 -0.16779089 2.8480656 -3.1875012 -3.1304166 -2.270107 -1.5275421 7.5029316 -4.1654983 1.1774174 -0.6214727 2.904539 6.952727 2.4428883 -1.1452076 -3.9503756 0.3574987 10.209569 -9.096723 7.46881 3.5772617 1.2983025 5.167236 4.5052752 0.39839515 -9.434402 0.05069785 9.135678 3.827738 0.8483474 -1.9812123 -0.27653015 7.364642 -5.2887173 1.304441 0.37475115 4.157739 3.6199112 -3.9484954 -3.5740306 1.8711935 -5.6011252 2.2424014 4.923048 -5.5950313 -10.528406 1.2651467 -1.4194243 -3.533937 2.54643 -0.25571045 -0.57145953 -6.7726326 1.095365 1.6020586 -7.7152915 -2.9648235 0.6266362 -3.0849428 7.0124207 2.6820543 0.45320156 -3.6724374 -3.3098993 -0.8430114 5.2888026 -0.6626891 0.8961723 -2.878407 -0.036900625 2.0672753 -5.075294 3.4636438 5.58367 1.4601885 -6.26058 -4.9411163 3.8147266 -1.320241 -6.4843116 4.9243975 -2.8733056 0.4796791 7.9587255 0.11858277 3.0322938 -2.1849697 -6.6055684 -3.7647069 4.9304514 -1.8611566 -0.7617069 0.45888036 5.5368867 -10.051713 4.130213 2.4067273 3.1768944 4.8752847 0.48145837 -2.5963879 3.7818274 3.637239 -0.5638908 7.078292 2.6382852 1.6396989 5.9338155 1.0051718 0.06799487 -1.0415028 -2.8163223 -1.4971278 6.4039116 -9.08965 -3.3205383 -4.3719573 -4.9183016 -3.0468838 7.233797 -4.925187 2.9558234 -4.1988378 3.4972932 4.780386 7.0956116 -2.652893 0.84266365 1.3355305 -3.6232886 1.8627614 1.9931172 -2.0760086 -0.6959029 -10.371608 -7.0787992 1.6784102 -4.4964957 -3.5600264 5.432131 2.9596043 -3.6678839 0.6368315 2.4616697 7.2257133 5.424273 -2.1867816 -3.0188115 0.08979906 5.9480767 -4.3845477 2.9490483 -6.9104166 -3.7445703 -1.550579 -7.1332 2.4693182 -8.9142275 -3.1358669 -1.5943017 0.6992396 2.9606407 5.755837 1.8599629 -1.428806 0.34347826 12.234894 8.780032 -7.084328 2.2288442 4.215044 -5.0198812 -4.472122 -11.485469 -7.9765224 -7.0869584 6.079951 2.4219894 -6.445308 2.0137513 -0.9030075 5.524637 0.45450225 0.65414435 1.8125045 8.254152 -0.9400097 1.4621134 -7.313091 2.614345 -0.8761726 0.009037951 4.020216	Ketotifen(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of ketotifen. It is a conjugate acid of a ketotifen.
9543207	1.4884942 5.1972675 -2.0852988 -2.9384582 -1.1874048 -6.4272494 -4.712197 2.147683 -4.3491044 3.1469984 5.613379 -4.399828 2.685321 4.2237206 2.9992793 -2.415388 3.4904566 1.0902297 -7.436548 3.690785 -2.1320972 -3.8487747 0.755662 -5.5471544 -1.1842809 -0.6575824 2.0110872 5.9816847 -2.7578177 -4.081671 -2.796114 -0.44560602 2.5518534 3.6029549 2.313529 4.3607554 1.8640519 1.6334323 1.0816075 2.8401906 -1.4695834 1.6993837 1.2784387 -2.2333393 -1.5443863 1.3288796 4.9214606 -3.4592712 -1.7110533 -0.2114871 5.1160173 1.1994271 1.1923842 2.9767325 -1.7998265 1.0273577 -2.9483492 -2.1163976 -1.6484624 -1.6636523 0.05090149 -0.8521269 -0.23699212 2.4373183 -3.4541593 3.0584106 0.14927223 1.6808394 -0.32947266 0.31509277 3.22323 2.7150006 -3.70203 -0.94869834 -2.7192197 -3.5593143 -5.873091 4.464717 5.380433 5.98367 -0.24166292 -4.5574174 -0.12460095 2.056746 -0.1859445 -1.1277359 -2.5033011 -0.7898384 4.893644 -1.0390557 -1.5574311 -4.398605 0.20145667 2.972492 -0.5578848 1.1395242 0.9003212 -2.2227113 -5.7019587 0.05591844 1.2447089 -5.015563 -4.7512407 -2.746157 1.6062357 0.57135844 -1.2511367 -2.7650616 1.4653838 -0.07549474 -1.4248153 -2.1684728 -5.563889 -3.2962422 3.4955559 -2.3543139 1.320757 2.7069614 0.18305302 5.84681 2.4137814 -2.5730605 -2.112801 -1.7937107 5.175532 -5.2037945 5.1140075 4.5980535 -2.1204772 1.6033881 2.6854537 -0.33822206 -6.9924016 1.4663512 5.954627 1.2753236 -1.4389454 -5.017248 2.936403 4.1656237 -1.1820427 0.5994689 -0.16440861 4.1214557 7.420772 -6.390115 -2.6948073 2.5537674 -3.238428 0.32436606 4.697325 -3.491254 -7.290094 1.6543926 -0.26313168 -0.43848297 2.7435594 1.1330837 1.5692241 -5.9633617 -2.6797967 1.720302 -1.7124748 -2.141538 3.4559472 -3.1324842 8.224378 4.879742 -2.0514336 -2.9859772 -1.4283115 2.0050118 4.8891525 0.41210413 1.6571093 -0.80995476 5.128523 1.0053558 -3.988367 -0.17241183 5.7394505 -2.6557765 -6.7157316 -2.1328683 2.573012 -0.41803974 -6.41757 1.549877 -2.085367 -0.6114869 7.3563776 0.7225579 2.594876 -1.8479648 -2.8806727 0.07668382 5.660783 -0.774862 -0.4610349 -1.0528747 0.14887255 -5.3030324 1.4107858 2.4748282 -0.46937743 -0.56369114 2.0849485 -2.6894298 5.9829164 1.1114126 -0.28964382 5.578504 2.6383648 0.88476765 5.879334 0.29592198 -2.2583008 -0.54251766 0.09425251 -1.7447627 1.5463064 -1.8776594 -4.815442 -1.1995293 -5.231608 1.117377 3.7333212 -0.2695946 0.18135527 -1.3910046 2.8771772 6.0305543 0.6085031 -1.5160418 -1.7544254 -0.62124306 -2.703217 -1.2377983 -1.1254721 -2.4198356 0.24706872 -3.8734882 -2.4899168 0.014273966 0.12627813 -1.2101771 0.77292705 0.85462457 -3.1793535 2.6676521 2.4708703 4.342286 0.8658877 -0.109209865 -2.7837174 -1.1742542 4.114067 -1.963202 1.2845578 -5.8026733 0.32769635 -4.7897367 -4.8405495 1.2973254 -4.2877474 0.7149879 1.3924745 1.5360731 1.2606949 2.2615304 0.9880851 -0.20316684 2.0599146 6.9542723 3.5271645 -1.6619931 1.6483119 4.3189616 -0.7843009 -1.1283529 -6.2042336 -1.6583964 -1.9298851 3.2963612 1.1698546 -1.5177143 3.9316204 0.44068986 2.1846905 1.1141081 3.0271013 0.10286538 2.5842068 -0.98548776 0.7577192 -3.041649 1.382346 1.2130828 2.7498918 1.7615728	4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid is a 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group. It is a 2-oxo monocarboxylic acid and a member of 1-benzothiophenes. It is a conjugate acid of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.
86289288	4.243495 6.9537973 -4.231454 -0.9886084 -4.577401 -4.553082 -8.023292 -0.5840364 2.7494833 4.0923905 5.7218266 -3.3902888 -0.75687563 11.850153 1.2503896 -0.33854538 9.988864 1.4618125 -7.501459 4.739586 -1.8209248 -7.0431337 -9.5553465 -0.5495124 -6.2821445 -2.186649 -0.9639433 10.800919 -0.09583469 -3.5606792 2.4934556 -2.9792175 0.7561409 5.266335 9.304271 -0.40097106 1.2121089 3.7273338 -3.236765 -3.9876933 -3.5101826 2.229294 8.700784 -2.0223594 0.17188373 -5.9571886 2.725538 -3.5716972 -0.97365546 1.0897642 7.8794327 -4.8578863 5.1892095 1.0579467 -0.11753301 4.9030385 -2.994905 2.0067606 -1.4744874 0.5659769 5.0857015 -3.768754 -5.7532573 10.406601 -1.3071554 -0.39870167 3.0217183 3.6912186 1.3168216 -0.34503433 -2.7677512 -0.5409893 -2.039296 -1.0417169 4.6658764 -2.961311 -3.8932936 12.125475 6.220239 6.4284325 -2.4701297 -1.5906763 3.1960332 8.768975 0.0524462 -7.054116 3.1177833 -6.3043785 13.191985 -6.514142 0.655324 -0.9571484 -1.8321016 -0.39611667 -6.567434 3.6934497 -0.2052095 1.4645928 -2.9413426 -1.505162 2.1934755 -8.860385 -9.04736 -1.3671064 6.2982893 5.320065 -2.1462374 -5.810973 -3.130714 4.3470407 -4.0185456 1.5532784 1.5630168 -1.3407695 8.049924 -3.7016358 -3.5853763 -1.1755648 7.3696203 6.099578 1.5471047 1.1341088 -2.794929 -0.4295291 7.3156247 -11.678725 9.591267 2.8330882 -1.7636255 7.1320395 1.8300526 0.5954159 -8.526633 1.9123329 12.185173 3.347518 5.165154 2.820392 4.5514274 7.652906 -0.4791327 0.068339765 0.18445197 3.0301142 1.2346939 -3.3650684 -4.5610194 5.634879 -5.15119 -2.189717 -1.4100401 -1.6240578 -9.601391 2.834205 2.4803963 -2.5723085 4.1902885 2.8659644 2.9650955 -4.1548314 -4.8587875 3.173844 -4.4545145 -2.7732813 -3.1678705 -2.0107923 10.55139 3.7258263 -5.509204 -4.0140743 -0.68567 4.822053 3.375364 -0.116273865 -3.8009675 -0.7251172 -0.49569762 4.745439 -0.3413618 5.5195065 -3.3159113 3.7542076 -8.211035 -4.2921486 2.4543948 -1.9523686 -5.3256187 3.3856225 2.573075 1.4387846 6.191554 4.3324184 1.8675518 -1.9200099 0.7435783 0.62948686 7.029273 -2.3630297 2.6955364 4.810169 3.4817371 -2.602031 2.4491322 7.4097757 4.1339173 3.9245648 2.324808 -3.6552932 2.9984972 4.4042506 1.945479 -0.061529398 0.23962791 -5.8818707 1.7758816 1.685446 2.0598662 -3.6351442 -2.4339123 0.9289791 5.2973614 -6.0716834 -1.4969659 -1.2766439 -1.6710982 -5.796842 -0.42024726 -3.678183 1.951113 1.3454156 1.6375414 -0.11600453 8.677223 -1.372741 3.1068366 2.0129004 -0.48897615 1.2970788 -2.3150256 -6.0768285 -3.4913275 -6.989706 -7.3419223 1.6353849 -3.658619 -3.1546803 1.954489 3.6540124 -4.676236 -5.5338354 4.8877215 4.3555813 1.5181614 2.256621 0.5477224 3.4620025 5.353499 -3.8873405 0.13048445 -2.4800155 -5.159222 -1.0227116 -5.7682657 -1.0404401 -7.21119 -3.3961372 0.62750643 -1.0493847 4.569963 1.4832867 0.98157597 -3.720037 -1.6006519 7.897396 5.1672196 -3.6554701 0.13120763 3.8020358 -4.25839 -5.189049 -13.498884 -1.954366 -4.51121 5.8006034 2.2867372 -5.3246713 -8.588436 -0.3795386 6.836644 3.134571 1.9263924 0.55806834 11.471418 0.27891174 0.63560975 -9.595157 3.5523703 -4.2661953 -0.79168224 6.1113276	Senecionine(1+) is an organic cation obtained by protonation of the tertiary amino group of senecionine; major structure at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a senecionine.
86290125	-2.4011264 17.831387 1.6846186 -9.120454 1.9444164 -32.801105 3.368948 12.03644 9.95619 4.1888747 8.916778 -16.740763 -5.230468 6.9651504 0.3807 -8.6776085 3.9340975 -5.531098 -36.55181 20.002802 -19.932491 -23.01449 -17.525166 -16.647194 -14.601957 4.2070594 6.702391 14.413715 -6.7952213 -17.741583 1.0294374 -6.163715 5.715856 18.886547 22.51984 9.739661 -1.132846 17.704039 0.17937505 8.644623 -12.076997 6.146982 -6.0309286 -6.1241236 -21.252613 -0.6463556 2.3938797 8.116084 -3.8286784 21.116884 21.116657 -0.35415286 9.699303 10.738195 22.137962 -6.1820135 0.93925273 4.6555033 -7.6106367 -8.171032 2.1798432 -11.550406 13.884411 16.171791 -13.702033 7.6451206 10.573851 7.4680147 5.4024363 -3.5341306 3.860698 12.870191 -23.696877 7.420417 -6.385787 -4.2786164 -24.821774 12.227379 2.9718113 12.783859 -18.396322 -15.604564 -5.9716477 10.03284 6.7105145 -8.52531 10.905801 11.764504 18.846218 -7.0986347 -4.553887 -0.8389499 3.1211994 11.664698 -6.5544376 -0.05260995 13.762009 -2.5690591 -1.6760589 0.73563313 12.462969 6.797806 -20.72621 -6.459396 4.6151547 -2.4658916 -2.5710716 -1.3806614 0.95980304 18.996769 -17.652983 -5.402105 -9.292919 0.47990853 16.86278 -8.956682 -0.59999347 8.313816 14.00369 16.78102 16.012236 1.4718448 -25.387348 -5.0554285 13.311221 -28.027666 33.94109 22.80327 -9.096263 17.119802 16.518377 5.5389795 -24.299788 25.579683 33.68335 0.31892514 6.48885 -1.0564088 35.052723 16.274565 -4.688778 -4.9625335 5.003474 15.505322 37.341053 -23.55298 -8.927826 28.763176 -22.374872 2.2509415 15.740951 1.6533108 -25.651396 6.668609 -1.6371261 6.8050394 29.101408 18.491205 28.358088 -11.87633 -26.693602 0.8353402 -22.597675 -10.541043 8.956114 -15.785361 43.41587 14.297571 -20.597883 -1.3005239 6.8923206 17.218344 13.630725 -3.1463888 -3.4126916 -8.046954 33.871117 21.150791 -11.492357 -12.776838 -0.15531996 -1.8361251 -16.082712 4.6120815 13.899097 1.6543188 -1.9136153 -5.424927 7.503582 2.1680517 19.691357 15.532107 7.8160625 -4.205616 -4.9979815 8.777111 8.201282 2.1909606 -1.0091287 -1.4632523 -12.255912 -9.368445 11.186463 21.34588 6.4209356 0.1359725 6.4788356 0.48197326 9.590252 14.948116 5.775109 -1.7153907 -5.729744 -1.373122 -0.30631045 12.048976 -11.526346 3.6118865 14.22429 -4.252709 -5.649835 -1.7633932 -11.550059 11.627054 -19.385874 -9.141313 -13.88365 5.8122168 -4.537783 6.9506755 0.8655975 10.669861 -9.785663 -3.049038 -1.5887544 1.0048345 18.412685 -1.8384128 -13.640845 -5.283009 4.1397424 -1.7587686 -3.2973604 -5.954456 12.52628 -5.00724 0.9840659 -9.929442 -8.571827 0.73193675 17.25624 8.733402 -1.6591014 8.090133 -1.4499046 9.91379 8.3958235 -21.33439 -4.088262 2.8640466 -4.4326158 -12.957667 -3.1129594 -1.4067296 4.993614 -3.8331258 11.011055 7.2800956 14.584226 -9.21762 -0.3180188 1.7516799 9.132972 2.5156546 26.000551 12.567073 -2.99047 -10.455653 2.0095813 3.877998 -6.3781943 -6.0202994 -3.5544274 4.434201 18.234291 -11.436742 -3.408269 -4.959353 15.678543 -0.6527599 17.80274 -11.164292 24.919971 -10.504234 1.1644146 -23.122414 -4.5445766 -0.81183857 13.355573 10.164515	N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine is a UDP-glycopeptide in which the glycopeptide component consists of N(6)-(N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine, joined to UDP via a glycosyl diphosphate bond. It is a conjugate acid of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-).
91972225	10.56353 10.702334 5.095312 -22.16288 9.591207 -12.415831 -9.370873 21.03078 -19.345184 12.246455 15.446646 -34.46787 0.044780254 -10.25314 -9.23086 -10.716799 -9.349911 19.658117 -27.91011 -4.8439956 -21.030527 -14.157315 -3.80962 -46.58478 -8.739548 36.306263 1.5902424 30.681631 -18.098385 -17.290464 5.7766676 -17.429502 -3.6219609 18.108166 22.827538 14.883261 -24.350237 49.330112 -12.281221 24.572466 -11.144952 -34.94554 0.7544583 -3.8413613 -32.58859 -1.9455398 -11.076712 10.516681 -1.569818 22.613565 21.575418 10.337549 19.495779 17.7469 17.391338 -25.141027 6.4015794 -2.8637712 1.8800194 -8.59992 -7.0644736 -37.4797 2.0302277 44.35313 25.330893 -3.311942 -4.3294425 -3.0974169 10.117242 -11.624549 -3.4142776 -8.0016575 -13.99309 19.968498 -3.8140287 -1.1179876 -0.9703501 19.632778 4.043914 2.9849434 -24.520992 -7.4647303 2.5209334 24.067776 7.297192 -2.4855316 15.422535 8.907109 41.433525 -22.173267 12.242287 25.646473 20.484945 -8.714827 0.5858835 -2.3757806 0.8969366 -0.9607498 17.470251 26.687605 18.755728 17.359232 -19.562408 -1.1324402 -26.200819 20.432762 5.0925627 6.25023 12.862602 35.856155 -15.4157295 20.498941 -25.195309 -4.2788563 9.938689 -6.175164 -0.87908804 12.131796 23.17038 34.214733 39.726597 16.462612 -29.113007 -1.8168291 11.904508 -50.082447 24.190865 36.270027 4.539844 19.794546 41.102848 -26.245237 -14.008561 14.080254 23.350616 -8.833091 22.997166 12.549675 44.055367 -5.609267 -25.184877 3.9149082 3.5806067 18.5028 35.64556 -45.575703 -17.17787 37.588154 -25.574451 5.677078 9.906144 0.49293303 -22.392124 6.2892103 -19.17633 12.424347 23.202702 34.154396 48.723736 0.3027264 -34.250614 7.847738 -22.018179 -27.78685 24.01351 4.9428387 18.521973 33.14641 -14.695309 25.95842 11.089907 29.128214 -6.9041166 2.0437324 -9.952346 -4.148799 41.934032 19.787918 -43.94548 -46.736927 4.3517966 7.038345 -15.46252 4.1369324 26.554564 13.820364 -4.2538733 0.19669257 22.249857 33.77613 6.9598002 43.81643 -12.91346 -1.7252729 -4.5322003 7.8040714 -1.8068218 25.762987 19.646988 6.129722 -24.039822 -3.7606783 13.025147 11.998344 8.347936 -30.78735 2.559708 2.0224178 -2.0665975 1.4552133 -12.473084 -5.437464 19.147896 -33.410583 0.99852854 -4.4455853 -26.476332 -7.4667406 26.340527 -15.812443 -9.601124 14.872456 -18.2187 15.65423 -62.341766 4.181559 -19.49742 -1.8236694 -24.422768 28.422014 -1.5588582 4.237452 -20.338905 -12.400352 0.9556384 0.7535327 39.582867 3.1932771 -12.179472 5.9785576 -5.3178396 -15.210804 9.112024 -6.6266456 11.773733 12.636831 9.97457 -8.735827 -12.506827 23.772598 21.518368 -3.394516 -7.002278 13.534376 4.011157 -7.4870896 20.408493 -30.654308 -27.683037 -14.666212 3.6788132 -20.078915 -1.7288212 -14.35301 16.547438 -0.18971042 0.4451781 -27.997723 28.323631 -10.877551 -21.239954 -14.808812 1.4687157 5.9699745 3.906614 35.280483 -14.349977 -19.140636 22.719889 -18.033617 -18.3397 -9.76326 -12.010656 -10.647177 30.433353 9.1175375 2.7452397 -2.4030282 24.462383 20.54321 25.364851 6.1893973 22.426188 -0.045167588 10.448886 -27.356304 22.465788 -4.954532 15.795972 20.706999	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.
122198276	-1.9486407 7.3249693 -1.8021793 -8.104387 -2.568671 -7.57452 -1.2680359 7.9436455 -10.124021 13.10147 6.96482 -15.6088915 2.7900891 -5.4022613 -2.0607612 -11.17856 0.89055496 0.97748524 -16.866276 -0.8089547 -8.617777 -11.629691 -7.949672 -20.673923 -7.713336 12.774443 5.9918046 18.627434 -8.247413 -16.119179 -3.4528506 -5.198534 0.12762341 11.360299 12.534123 5.6179676 -10.215424 15.464931 -0.22507796 9.197389 1.3000429 -6.728756 -5.006485 -6.352117 -14.575321 4.7583323 -2.5051396 4.827282 -2.5342324 8.090921 8.320939 -3.5588396 7.427313 11.594359 7.584012 -4.132484 3.0805492 -3.5444422 -0.6853695 -6.9509625 -3.1715357 -4.8997808 6.776739 14.635838 -5.5109286 4.6488814 8.412611 2.0998607 6.365212 -3.8867815 3.5563412 8.197545 -18.19472 1.0787572 -6.39396 -6.0836554 -9.689485 8.0932045 10.187121 3.6636415 -9.30281 -7.953415 -5.029249 8.699371 7.8998594 -0.8041932 4.2742267 7.3176174 15.111323 -3.1495779 -0.8727086 7.635511 4.411485 4.497702 -7.5753756 2.2769468 6.4597373 -4.54498 4.193356 2.8221087 5.1336083 -0.97208333 -11.851699 -6.013271 -4.0900917 3.4557033 1.1460439 -2.6964169 4.3564906 17.704557 -10.138589 -0.2574414 -21.550951 -4.0930877 3.6815507 -2.9133112 0.571912 7.9770737 3.52575 19.106365 14.016532 1.0888273 -7.788018 -2.5342462 6.8014584 -24.71845 23.666386 13.695473 1.4262602 15.074764 20.272745 -12.119281 -16.065733 15.286268 16.714247 1.1907814 3.5309727 0.74164027 27.297224 7.067061 -12.227758 0.60950184 -0.5463862 13.634679 15.268822 -24.473356 -5.396021 13.166951 -12.296171 3.1901884 0.4938756 -1.118504 -19.218048 4.736192 -0.8380539 -3.034844 17.513958 11.367722 22.952763 -9.919274 -21.25764 5.5977206 -12.2583885 -12.406805 8.357881 -5.7676272 15.146879 19.83317 -13.31522 5.0606723 2.6384034 14.018576 3.7185166 4.4069834 -4.5787983 -10.52074 20.496807 19.272614 -16.769087 -15.143571 4.13771 -2.128882 -16.229155 -1.9672501 10.699092 0.88576084 -7.6894407 9.671397 6.676138 4.850742 11.313151 21.541449 4.6889606 -0.5577936 -3.4202569 3.7568371 10.840732 7.6362 3.0274465 3.9395516 -9.652439 -8.117374 8.387095 14.813532 0.69420666 -8.29348 6.5608163 1.011696 1.5474825 4.7554703 -3.0335653 6.2344775 10.591083 -12.601928 12.318321 -0.9122398 -7.3213835 -1.7306963 9.69805 -0.8189218 1.371721 4.8092165 -13.271766 8.774576 -27.44328 0.15335661 -1.6954534 4.627475 -6.094802 3.6123028 2.616819 7.41656 -11.772838 -8.68964 3.6020508 5.479633 10.195069 -6.001967 -3.838314 -3.3651862 3.9152982 1.5626867 -1.7085032 -4.3349376 0.46449423 -3.203503 3.1599758 0.2816155 -7.2142887 8.858781 15.744709 0.12012023 -2.4852858 8.312772 -3.9474463 -1.8966906 13.291961 -14.838872 -4.029309 -6.918757 2.4669971 -17.554493 -4.356279 -1.7128636 5.0685825 8.969358 7.7672143 1.4796542 12.994458 -3.2729166 -8.933945 -2.4280362 11.275858 7.686894 10.759168 6.0530033 -3.0710936 -4.4701643 2.5461602 -7.2863297 -19.42257 0.5093338 -8.734815 -4.0544925 14.6248255 -4.128036 3.595698 -0.9568684 14.554043 7.00129 14.28749 0.20143557 11.632936 -0.7106925 2.8612707 -16.76033 10.013194 4.8845344 11.239325 7.66778	Desferricoprogen B(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen B. It has a role as a siderophore. It is a conjugate base of a desferricoprogen B.
49832001	-2.1736152 3.4028141 -0.1814247 -6.8418446 2.17786 -9.487995 -5.1640325 4.313381 -3.9959874 2.6583629 6.3056903 -8.914492 2.9316216 7.226324 4.6978416 -1.8668402 2.2789023 2.7940016 -9.855015 2.8509057 -5.2737436 -5.3319426 0.22338158 -10.817163 1.3664883 0.6995884 0.7307083 10.206037 -4.7714124 -3.4368856 -0.88609624 -2.8538897 1.5884461 3.471173 1.9499587 5.017881 0.33219308 4.9195566 0.03803853 1.0690923 -3.0452087 -0.8062103 2.2250402 -6.681435 -4.6065516 -2.7338476 6.008221 -1.1639208 -0.1273553 8.297759 7.0359945 2.1737337 2.684742 4.074952 -0.5401019 -1.7555348 -4.2469068 -4.662164 -2.646572 -1.0973936 -4.0200863 -4.5377426 -0.16117577 4.9533496 0.6685111 1.5972965 0.1499035 -0.93902946 0.5663033 3.0025272 2.1561656 1.7465622 -2.7403958 4.071263 -3.4800465 -3.4772081 -5.626719 8.110746 6.141326 6.4392266 -1.415537 -3.771342 0.37799078 0.36175084 1.0296644 -1.8884969 2.9831755 -0.83302623 10.587628 -3.6220021 0.034954697 -3.5815802 1.0246817 -0.10228866 1.181464 0.1453589 1.6381217 0.09029612 -5.3052163 1.2448758 2.3743494 -2.3371737 -7.6729574 -3.8790436 1.8165061 2.643101 -0.58385205 -4.060661 2.3801186 2.976196 -5.012203 -2.7986348 -6.6356335 -1.4892834 6.881247 -4.730376 3.829995 0.6412211 2.8726535 8.167461 4.5111465 1.5334371 -6.478521 -2.1522124 7.4785957 -10.219133 5.7506647 10.756599 -0.99212974 2.676424 7.1414304 0.26548523 -8.4944935 1.127237 9.057608 3.0567894 -2.0555305 -1.5790635 9.381169 3.967711 -5.326888 -0.8564856 -0.22026002 4.9927177 11.587945 -12.3206 -1.9107798 3.4042575 -8.610263 2.9258037 8.426526 -3.9901576 -12.992975 2.7203603 -3.866142 2.6910906 6.0773973 4.3707495 4.5060363 -6.446348 -5.3252096 0.82839435 -1.9246242 -6.741813 7.0808864 -2.3564417 11.763551 5.3785353 -4.363178 -1.2471948 1.3524561 4.5784383 4.7281637 0.6783245 0.7100316 -3.9698126 8.918465 2.1580646 -10.030501 -3.9367096 7.739364 -1.7452747 -9.67516 -1.4052548 5.5362225 1.0236788 -6.1584682 2.822065 0.473386 4.242209 7.8833876 4.1182437 -0.33541924 -2.010546 -5.430124 -0.07633783 4.3013926 1.6705037 0.818868 -1.0758013 -2.6701264 -8.383279 2.7958834 3.7278686 0.12969354 -2.696648 0.64865494 -0.873687 6.3817534 3.316856 -2.5456872 4.7241354 1.7312357 -3.363889 2.0299203 1.2762523 -5.085405 2.2294824 3.6372213 -4.166699 0.8217254 -5.102654 -7.6787806 0.57293725 -11.766574 1.2121955 3.3001676 -0.036482267 -2.6073875 -1.3184571 3.4859662 8.569457 -0.8956694 -4.5179462 -1.4401785 1.1113672 2.3266075 0.80503654 -0.69389397 -1.1064467 0.58487624 -3.2298436 -2.0176625 -1.0707555 2.4325483 -2.2853367 2.2177992 -0.9678094 -4.1570506 3.772551 3.6229303 5.902687 0.9297425 1.4414858 -3.52038 -1.2279729 4.3875847 -6.847365 -1.1834415 -5.0107026 0.39085025 -5.3108354 -4.361924 2.0663044 -4.2228394 0.33110076 -0.3144074 0.5334542 3.6739314 2.6203353 0.15972011 -2.8069043 0.11753416 9.271188 9.352091 -0.05270126 1.5954652 3.0544314 2.706412 -0.6847005 -8.2405815 -6.8010387 -4.8469934 4.350286 7.255847 -2.5502625 4.4256244 -2.0156755 7.510647 1.3532233 4.3824906 2.1715956 7.223068 -2.4559524 1.6767416 -8.034452 3.9870782 -2.5978453 2.806602 5.2241845	(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane is a diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.
5365194	5.11477 5.9278817 3.0415823 -11.478279 3.3391824 -5.530798 -5.013467 9.3073225 -9.721776 6.4280295 9.165035 -12.703011 3.3018668 -5.5118327 -2.9881363 -6.987457 -1.4701335 10.76754 -13.853977 -2.5521472 -7.004908 -4.194098 1.6787426 -21.325386 -3.9236147 12.489551 0.4474273 14.5497 -10.040053 -8.05017 1.9811839 -8.035228 -1.8057344 8.742914 11.871959 9.105417 -8.415823 23.264875 -3.9299998 11.61252 -2.8460956 -15.568266 -0.92634666 -3.7472856 -15.785783 -0.19611885 -4.574062 5.3891907 -1.0523717 10.1074095 11.48567 6.283052 9.786158 9.070806 6.4710445 -13.004706 2.0361075 -3.0042455 1.7789862 -4.94167 -3.4837885 -17.604116 0.087481655 20.946035 11.541196 1.2093385 -2.1543794 -3.0645795 6.266188 -4.316677 -0.3386483 -4.8730245 -7.108488 10.0645 -3.1283467 1.6282105 -1.2505417 10.613522 2.5552468 1.4013182 -11.107663 -1.8803837 1.4528301 11.984705 3.1008637 -0.0062452145 4.8449025 4.40842 20.322474 -11.074359 4.99842 11.619159 10.68598 -2.8006232 1.0793558 -3.0767872 2.5811648 -0.7580424 10.197698 12.99753 8.490651 7.790644 -7.77307 -0.40571868 -15.6777315 10.057479 3.9105413 1.8157349 6.701665 15.525742 -7.544868 10.605444 -14.060099 -3.022831 1.244337 -0.6476311 -3.02122 6.865394 10.156896 16.052708 19.848825 6.029146 -9.239612 -0.84380895 6.8153467 -25.785671 11.159901 17.197552 2.2919922 11.517545 19.558796 -13.525426 -5.776827 6.8821774 11.03816 -4.0903025 8.2332115 5.471145 20.838728 -0.122122094 -11.661509 2.9290483 0.30141556 7.2479315 17.02605 -25.127348 -8.827135 17.783123 -14.017794 2.1172771 4.399248 -0.32341212 -10.533209 4.7973104 -9.528117 6.5277095 8.660047 17.057152 24.509336 -1.2147181 -16.883072 4.2680244 -9.54932 -12.0065 13.527636 2.8069994 7.9806404 16.844429 -7.7737894 12.691403 7.5913982 14.542099 -3.0730705 2.388179 -4.064119 -0.90851355 21.78768 7.5691633 -20.775602 -20.695354 1.840437 3.077733 -7.140594 1.6845227 12.0539465 7.8594713 -3.7064168 0.8945407 8.506868 14.976473 2.54524 21.197752 -5.0938096 -0.63046557 -0.3173482 2.415111 1.9751438 11.813616 9.456657 3.9051669 -11.2935705 -1.3077575 5.2958393 5.143948 2.785668 -13.573425 1.1420293 0.117782086 -0.23837464 0.85520005 -8.738888 -1.2797223 10.163253 -16.990786 1.3417344 -2.7964559 -10.833822 -3.9926884 14.1267805 -5.9460826 -5.997933 11.013903 -9.547222 7.5990105 -30.553476 4.6584015 -8.676538 -0.60440665 -10.622736 12.041833 0.7058174 2.983085 -8.50133 -8.060874 0.9343376 1.800578 19.27922 0.059760097 -7.4199934 1.1076531 -2.1848989 -5.330877 6.146255 -3.9628038 4.0902853 6.7493124 4.935282 -3.8826559 -6.810474 13.968909 9.8052225 -2.576066 -1.9522222 2.9417045 2.9293792 -5.563663 10.326983 -12.41736 -12.086703 -8.168025 2.9658012 -9.259708 -2.1981902 -8.081257 9.912827 -0.15079124 0.85704905 -11.658697 12.164114 -4.682671 -9.495652 -7.4766192 2.617512 4.197099 -0.59538376 19.003155 -7.2179217 -6.825954 13.09562 -7.788201 -9.46303 -1.1509414 -6.0613837 -4.5361967 13.822982 8.33409 3.53694 -2.868914 10.660009 10.920552 12.82308 5.003399 9.188693 0.6282955 7.3751297 -10.393792 10.272723 -0.659737 5.920644 8.4384165	Stearyl oleate is a wax ester obtained by the formal condensation of oleic acid with stearyl alcohol. It derives from an oleic acid and an octadecan-1-ol.
52937073	3.3749723 2.9672897 -1.2443168 -1.2776535 0.3331621 0.30159104 -4.210541 2.2563522 -2.1818776 2.478848 3.8183365 -5.1935587 -0.7515254 3.9729767 -1.4250884 -1.5758054 4.162696 1.1758065 -3.9252331 1.6050214 -2.4094715 -1.7490157 -4.399212 -3.3789868 -1.6637206 0.8027948 -0.570022 5.833609 -1.5149438 -3.3356745 2.0200095 -1.9055197 -0.18844956 3.992592 3.6045194 0.6572903 -0.19191146 3.1548877 -1.9191586 0.024731591 -3.0345025 -1.302384 3.3495636 -0.62758183 -2.5128582 -0.41615528 2.0476258 -1.0659188 0.57046354 2.0797434 2.418605 0.079469435 1.9495537 2.1081812 -1.4505215 0.4024194 0.46582925 -1.1634345 -1.6450856 -0.7674932 1.7522027 -4.1893945 -0.14657867 5.745188 1.6731043 -0.49971092 0.80099505 -0.13795471 1.720071 -0.28225023 -0.9058897 -1.8541801 -1.492945 -0.65169024 1.8783138 -1.1934526 -0.21449254 6.475689 2.9829254 1.3372601 -2.2152202 -1.7354233 1.0037338 4.9929895 0.6503307 -2.2586293 2.342144 -1.2369654 7.9789824 -5.0024967 0.7242624 1.8717927 -0.6547569 -1.2913704 -3.3718407 2.927113 -1.5022525 0.15913081 1.5773463 1.4769033 0.25612232 -2.4354928 -4.1692076 -0.19322854 0.62356734 3.098919 0.30358815 -1.6969205 -1.2799766 4.9317875 -1.9404209 0.2539872 -2.0385597 -1.3711375 4.471689 -1.9885011 -0.9347752 1.800907 4.1834335 3.4982052 2.0705748 1.5992076 -2.5221896 -0.21204261 3.191798 -6.3863916 5.132892 4.3593197 0.917889 4.67283 3.407116 -0.5361449 -5.7326612 3.4984143 5.632872 1.2391338 3.1204941 2.791427 4.6911807 3.9054964 -1.295406 -0.08915195 -0.14765686 2.7531204 1.6880744 -2.5278027 -2.8010976 4.5930595 -2.7160444 0.7880807 -0.51208526 0.33202344 -3.8115692 0.46950382 -1.2630184 -0.69407296 3.4300575 2.9192572 4.5722303 -2.0967972 -5.3127847 -0.51982296 -5.5094004 -3.4019132 0.84608114 -2.2009995 5.228581 3.2564752 -2.5495682 -0.0040056184 0.9000886 3.2360883 1.8810458 0.4096469 -2.627543 0.024773732 1.7063715 3.9254289 -3.191802 -1.2160087 0.07040836 1.5069698 -3.1053863 0.8307613 3.2267377 0.612117 1.5223185 0.82146335 0.7467357 2.1437225 1.9756697 2.849591 0.41843534 0.53502125 -1.1516805 0.7422133 0.6720997 1.1087581 1.5787225 1.5941625 0.74429554 -1.3406048 0.57209015 3.2529972 0.78688043 1.17787 0.7509644 -1.0154793 -0.5093898 1.8730354 0.039028674 -1.3755933 2.3563237 -2.3513699 1.6837788 0.6965401 0.4164947 -3.9764845 -1.9885812 -0.37131143 1.8934506 -1.7247908 -3.4467309 0.34765273 -4.9171925 -1.4435624 -1.3886427 -1.300919 -1.7065133 -0.72456867 -0.07845326 -1.6695693 1.1746726 -0.9319436 0.6109935 1.5607227 2.7662125 1.1117707 -1.1648076 -1.5138856 -0.6044586 -4.0757747 -2.4693806 0.66251874 0.51374763 -0.7230524 3.2630093 1.3014647 -3.035435 0.38351202 4.498857 1.9366208 1.1826352 1.0870801 -0.8691312 0.17040691 3.576212 -3.4444587 -2.4536595 -3.6342425 -0.47543472 -1.5351498 -3.0306845 -0.013856798 -1.3343027 -0.54975235 -0.9819553 -1.9219756 4.3520503 2.1164422 -0.4036342 -2.4920409 0.23682055 1.9716066 3.7184696 -0.5611931 -1.0647821 -1.0045836 -1.2400851 -1.4525334 -5.01855 -1.4323354 -1.894297 1.4827642 3.3230982 -1.5387809 -1.1714774 -2.0771189 3.551875 1.4646235 2.1071844 0.17707917 6.4648976 -1.5716634 1.2889831 -6.4912877 0.67918396 -1.7638986 -0.71534204 3.9006186	Microdiplactone is an oxazinane that is 1,4-oxazepane substituted by propyl groups at positions 3 and 4 and an oxo group at position 7. It is isolated from the endophytic fungus Microdiplodia species. It has a role as a metabolite.
5312868	2.3262334 3.6935282 0.90043604 -7.7888513 2.2068403 -5.857536 -1.6985743 7.2838736 -6.2356234 3.3627315 5.131214 -10.872464 1.2308003 -4.1861043 -2.6483824 -4.2218237 -3.0070338 5.8836474 -10.295799 -0.64192504 -6.925096 -5.192326 0.32955658 -15.728593 -2.6819086 9.256088 0.9258835 8.329902 -6.7968154 -5.374059 1.3158529 -5.4325867 -0.2195528 6.7516084 6.688316 7.2226133 -6.576488 15.754524 -3.0358245 9.492401 -3.2459846 -10.3521385 -0.67680025 -1.9366051 -11.218212 -0.2071614 -3.5541205 3.8521442 -1.036466 7.9441476 7.62325 4.7638025 5.759231 6.6823106 5.654191 -7.897325 2.0403688 -1.1699305 1.7240462 -3.2362907 -2.8158715 -12.832026 1.8142774 14.414422 6.9612327 1.1881821 -0.8379059 -1.3819673 2.6259341 -2.029442 -0.033244282 -2.4484024 -4.664904 7.026875 -2.472052 0.100939766 -0.3462968 5.9731674 1.2059028 1.4834703 -8.513993 -2.4989355 0.9738263 7.7824974 2.7922215 -1.7134008 3.7204185 3.758102 13.652481 -5.8104825 3.3562799 7.1116323 5.935369 -1.14865 1.4359506 -0.7824214 0.97723377 -0.7865618 4.797264 9.251801 6.4048347 5.9272943 -5.9773154 -1.5812768 -9.357215 6.039459 0.8469912 3.6580467 3.8649228 9.908983 -5.1893806 6.620028 -8.349303 -1.4320786 1.4277552 -2.0819058 -0.97982293 4.903347 7.198102 11.398913 12.398699 5.455092 -9.215603 -1.2086864 3.4755032 -14.899418 7.49037 12.16029 1.1080315 5.3535733 13.376183 -7.410723 -4.717729 4.542626 7.8955765 -2.8297894 5.203851 3.3390203 15.677961 -2.2662964 -8.279217 1.9120581 0.5725392 6.122573 13.022105 -17.158598 -6.4498706 11.62624 -8.294755 2.0697052 3.6020784 -0.81631505 -7.4498987 3.7545896 -5.7971888 4.620133 7.852485 11.5193 15.475998 0.4404985 -10.403071 2.6136773 -6.3422294 -8.461326 8.100408 1.6322218 7.451885 10.361365 -4.7791348 7.7673435 3.887199 10.585294 -1.4816592 0.7102056 -3.1290467 -1.1481892 16.120058 6.4783626 -15.338217 -16.198383 1.9492795 0.75164634 -6.468203 2.0228055 8.876677 5.8126907 -2.7868257 0.23081353 7.049759 10.819336 3.2822752 14.322774 -3.6100917 -1.419013 -1.0065773 2.0070357 0.43167365 8.099434 5.97054 1.1363322 -8.399223 -0.6838279 3.7695637 3.6714647 1.7821982 -9.739267 1.2404115 0.5120528 0.73992276 1.1354681 -3.7770302 -1.220999 6.03718 -10.03249 0.96992683 -1.3623064 -9.718249 -2.1379745 10.142298 -4.946546 -4.5179753 6.674953 -5.908038 5.5196614 -20.957857 2.2545557 -6.318663 0.9130264 -8.044971 9.644502 -0.41549516 2.7374415 -6.832096 -4.487342 0.7379273 0.06803557 11.930452 0.8917365 -4.883676 1.6216582 -1.7996124 -3.9756353 3.9258232 -2.1720679 4.1918216 3.6807833 2.9245138 -3.7988079 -5.3567724 7.951334 6.9809165 -1.1041855 -2.081227 3.8232555 0.5365137 -3.4089956 6.5453415 -9.03768 -7.616807 -4.0659695 1.1422204 -6.7325907 -0.7637492 -5.181454 5.6942334 -0.15242341 1.7229593 -8.335218 8.986992 -3.9940133 -5.656036 -4.7733192 0.7774246 3.247827 1.104769 11.878512 -5.5098853 -5.2061815 7.8878884 -5.453347 -6.700838 -1.9418092 -3.1011426 -2.6526344 10.283805 3.9746473 1.7160074 -0.08543356 7.294421 6.6974883 9.682664 1.9220083 6.752916 -0.6444364 2.902355 -9.068095 6.7662873 -1.3523853 5.9005303 5.999361	(R)-2-hydroxylignoceric acid is a very long-chain fatty acid that is lignoceric acid bearing an (R)-2-hydroxy substituent. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate acid of a (R)-2-hydroxylignocerate.
53714398	1.3792006 12.78777 1.0249577 -3.1451743 3.642636 -16.746225 -5.1911836 8.12516 7.0585027 5.757363 6.740098 -11.561967 -3.9322243 9.1815605 3.4932008 -2.2843456 2.3802178 -2.2939563 -21.88034 8.712024 -9.238383 -8.529258 -13.451577 -4.361981 -8.782136 0.8587134 -2.3381307 6.7678823 -0.14102185 -8.51461 3.2540898 1.5495336 2.770225 4.494232 12.859642 0.30471492 -0.064305425 9.234077 3.9978306 -3.3771093 -6.998571 2.909964 -3.4438791 -2.9365923 -8.351005 -1.002214 2.0307148 2.0814476 0.028933924 7.689962 9.015326 -2.5417085 4.9601045 4.7646923 8.397197 -2.6917841 -1.164686 -1.6528214 -5.8779254 -6.50284 -0.029846992 -5.8235683 5.919587 7.268165 -6.6286006 1.7429852 2.320754 2.3755944 1.3288343 3.402875 -0.71128166 2.4932792 -9.675724 2.407425 -2.136594 1.5381918 -10.078067 9.194212 1.8923799 6.007895 -4.271473 -4.5929284 1.0570946 5.643112 0.16525707 -0.6120408 8.837623 3.1495166 8.345667 -6.9222784 -3.2008955 -3.6705499 1.5375522 -0.589 -3.1059604 -0.7210406 6.5231676 -0.85933906 -0.32788998 -1.5671949 4.3361006 1.7773936 -9.392118 -0.54954255 3.120408 -2.270304 4.228664 -0.56458324 2.2577033 7.5590806 -6.4733744 -0.7183457 -3.292552 -3.1716752 11.557079 -3.6546183 -0.07390035 2.432607 11.205858 6.84956 9.053953 -0.67117864 -17.47766 -0.43933314 7.4561467 -9.799763 17.983255 7.409418 -3.0639832 7.4756827 4.837382 3.426752 -10.152774 12.1213455 18.67833 2.5754879 4.0106535 -2.2184882 13.802968 9.920452 0.57259786 -1.842167 3.7986789 7.3769193 16.304943 -8.960699 -5.003094 15.495574 -13.622407 2.3021047 11.144497 0.5408819 -15.743858 0.8815665 -3.2814758 4.4709044 13.741036 10.627998 12.540672 -6.01452 -6.5045557 -0.9984514 -12.14248 -4.324192 2.8306127 -9.058082 23.095196 5.4163857 -5.190486 -1.2583071 3.6153266 1.9630811 10.104433 -5.2876863 1.3437624 -1.9826831 9.390148 2.4986386 1.9867107 -0.1981175 -1.7888327 -1.1064827 -3.2949548 -4.3478546 9.952988 -1.4048095 -0.48197573 -3.5637937 1.1913295 -3.7203453 12.225791 3.0867214 0.9367939 -1.9012318 -3.2829185 3.4814346 -0.97534865 -3.9885597 -1.5765072 -1.690115 -0.8578163 -5.566104 7.306794 8.913112 4.4575057 2.439004 1.8406731 -4.609715 7.110311 8.317405 3.1630957 2.749372 -1.3244581 5.7237096 -1.3182641 9.238767 1.0200738 6.14948 4.883968 -3.1050584 -2.2654362 -11.8673525 -4.4787793 4.5059147 -8.233545 -7.123769 -4.17991 -2.4831305 2.2678099 -2.3812566 -0.070172355 7.340376 -1.5361803 -0.8505588 -1.6081016 2.0066905 9.093104 -1.0114897 -3.2441106 -3.9912076 1.1255788 -4.9952564 -3.329109 -1.0487394 6.427302 -1.3592054 -1.1005764 -5.6210623 -1.6946796 -3.1364064 5.6263685 5.296788 2.3425114 0.27683282 0.76329947 6.7922297 -1.1472352 -14.781386 -3.329402 -0.7438648 -5.172616 -4.569543 0.48641098 2.5156846 2.2874155 -2.9898767 2.769902 2.9387052 1.5951265 -0.7955849 0.34406012 4.3170037 5.260214 -2.2125611 14.678573 2.9022593 1.9670668 -7.0742517 -0.15172167 2.0101578 1.3271766 -5.843215 -1.8273538 0.9202925 5.2902145 -9.759168 0.23213479 -5.1688485 3.8947122 -4.4935184 6.2405605 -2.998432 9.160401 -4.6644554 1.1803453 -9.2604885 -2.7626498 2.0082495 1.5211339 3.6929562	3'-L-seryl-AMP is an L-serine derivative that is the ester obtained by formal condensation of the carboxy group of L-serine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-serine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
8328	-1.8742838 4.367859 -3.384134 -2.6396625 -0.02549541 -5.523781 -3.9291108 2.1935458 -1.2916555 0.23833896 5.1539736 -5.439385 1.2705 7.9015245 3.9115834 -1.177815 3.5229163 3.0254407 -8.253543 2.6618173 -2.0540996 -3.640527 1.5124671 -4.2918544 2.2364995 -2.0003839 -0.9697238 6.450877 -1.755157 -3.3490596 -1.6732042 0.010546751 2.5316892 2.4210443 0.33679506 4.0694466 0.76578605 0.78383225 0.7078529 -1.672612 -0.5131451 1.011842 1.0452667 -5.9794292 -0.3402093 -2.4088273 7.0738125 -3.2153032 0.43852398 3.5113595 5.8374443 0.8046087 1.9280086 3.8647213 -3.4732895 1.0152714 -4.937695 -5.098567 -2.736254 -0.44590524 -2.54556 0.49242288 -2.2380629 0.3853039 -2.631052 0.85364974 0.47101188 3.1898599 -3.4712229 5.9756083 2.5462856 0.38759238 -0.14300275 -0.08300395 -1.2724514 -4.3092875 -5.1522813 7.799773 7.600348 8.617635 0.99127835 -3.6784334 0.87776655 0.5005481 -1.4793309 -1.0117277 0.73884654 -4.1863194 7.0070143 -2.970574 -0.7930206 -5.4349113 -1.2350888 1.0237526 0.72227365 2.3475854 0.92922187 0.25926426 -5.2652354 0.39106846 -1.9330482 -5.3566704 -6.5984564 -2.0756922 6.003652 0.19225638 -0.76138043 -3.0555952 0.990151 -1.2997386 -3.1357658 -4.4176397 -2.6471066 -1.2986048 6.2382584 -2.75142 2.4163902 -1.4393479 1.7407106 5.2754316 2.8886228 -0.40113014 -5.9099307 -1.6474124 7.6096334 -4.4147425 4.1215487 3.6776905 -1.4355652 1.4628608 3.716977 0.7237929 -6.881985 -1.057441 8.049905 4.9457417 -1.6279624 -3.7893214 1.4688625 6.9987545 -3.0352416 -1.0738112 -2.527973 3.665251 7.9560843 -4.2193594 -2.7604933 0.14505243 -5.731015 1.1642127 9.193829 -4.537741 -13.170626 3.2965558 -1.8266476 0.46006292 4.597716 0.12049949 -2.9082613 -6.869728 -0.26218998 1.0960069 -2.9662817 -1.5090239 5.5336757 -3.1677666 9.591587 3.286663 -1.9216812 -5.00016 -1.2206591 -0.5888458 5.026009 -2.095099 1.289103 -2.6095064 3.572314 -1.0153916 -3.3549016 3.5982103 5.3779955 -1.8248909 -6.547804 -3.2891312 1.8109828 -1.4251618 -6.505639 4.6907105 -1.4024563 -0.4215421 3.3695834 0.13009076 1.1010823 -1.3855054 -7.282437 -2.0036516 4.300522 -2.2336204 -1.3435546 -0.48394394 1.0040768 -9.735704 1.720585 2.8269918 0.7984304 1.6972768 -0.29951566 -3.5821152 5.6236677 0.70088315 0.16072217 8.638756 1.1217438 1.8065423 3.5306025 0.12605768 -1.0680398 3.5404203 -0.2050044 -3.0818117 1.8137088 -7.4868717 -3.2781422 -1.4784204 -5.82639 -1.077203 6.1933193 -3.1130614 2.1940467 -5.197202 3.8437119 8.004507 3.3920379 -2.2660441 -2.9559643 -0.67693627 -2.7030296 -0.12382144 1.90644 -3.164221 -1.2814837 -6.6747665 -5.7898397 0.078688994 0.4685902 -4.014505 3.3458076 -0.9148998 -2.3623056 0.7892896 2.465522 5.7451277 2.9015665 -0.8276695 -2.2247753 -0.67438257 2.9711854 -4.628301 1.3313694 -5.094439 -0.16976392 -5.4610214 -6.2324543 2.9784684 -4.6213846 -0.38877946 1.2063973 1.5199687 0.54310787 3.694944 2.8470628 -1.1734766 0.46917593 9.19959 8.009724 -1.5256026 4.0765786 3.7864776 1.5273368 -1.8811493 -8.855713 -7.402036 -4.6565843 6.4051576 4.8691845 -4.6115866 2.8967469 -0.42431632 6.4750876 1.2140892 -0.5077385 1.3246155 5.8004947 -1.4365225 2.0310142 -4.1055636 4.160378 -0.75285584 1.7462583 5.5773973	Anthrarufin is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 5. It derives from a hydride of an anthracene.
5280406	-2.0935633 5.6674623 2.4377933 -2.0733252 -1.0000902 -14.239771 -4.1662245 -1.4927055 3.9811614 3.606747 8.338953 -8.708356 -1.571382 11.005842 7.1431694 -1.37775 5.9020605 -3.0242057 -18.569887 10.050185 -2.765942 -9.03313 -2.4080243 -6.552289 -6.3437195 0.25894713 2.0760436 10.647712 -0.9502635 -4.193804 2.253826 -2.3068361 3.3572383 7.119651 10.185765 2.5483074 -0.8810209 5.9680314 2.8046796 -0.73123044 -4.894417 3.887218 -2.4201896 -4.4941177 1.5892617 -3.5849133 3.3344727 -1.0798757 1.5314177 11.431719 7.471794 -2.591641 4.444292 2.0236416 6.0170865 1.4406724 -5.169593 3.2547135 -2.365571 -2.3445425 -1.5226378 -4.124424 -2.1489882 5.7502813 -2.4457614 -1.7320344 2.630871 1.5301857 1.1826816 -3.0102553 2.938729 1.7456435 -5.4440684 3.118178 -2.1582146 -4.6006956 -13.644521 12.819603 4.0126333 7.2449837 -4.0626073 -6.223915 -3.2665153 1.9289104 3.1820314 -2.1612988 -0.716734 -2.4381824 9.971403 -3.8140893 -2.0888858 -3.421604 1.721311 1.390091 1.789361 -1.8603077 6.192723 1.4940485 -2.4081805 -1.9291192 5.1424923 -5.0342956 -9.777555 -2.00599 4.2067623 4.8580747 0.1555848 -5.0474405 2.9696016 1.8621294 -4.6206903 0.9553782 -1.7964144 -2.9745233 10.648428 -4.9745264 -1.9188524 4.019528 5.2825885 6.203913 8.232771 -0.120494865 -5.48752 -2.624066 6.663791 -14.302229 11.030629 6.477266 -9.580457 5.163636 0.84991014 1.3168916 -10.821932 6.855892 14.581781 5.149104 2.1492212 -3.7519257 9.286543 10.875869 -5.6152954 0.33389324 -0.18034694 2.4898164 14.879468 -9.836113 -5.727617 6.988665 -7.713539 2.4231448 7.4508133 0.42160195 -12.45678 4.0344396 -0.74953437 5.9832144 9.880588 4.518607 10.882714 -6.8688636 -12.070642 1.9048333 -2.664167 -2.1839697 8.928133 -3.2169204 17.495659 8.73042 -6.3666863 -1.9501305 4.367164 8.483475 5.816717 -0.85217077 -0.00090532005 0.42633954 8.199226 7.1640882 -4.3389797 0.079014376 -1.6663938 -0.82926315 -9.724642 -2.720288 3.2017045 -4.344277 -3.1079514 -2.1555593 0.75728166 0.80630744 4.6199145 2.2548268 3.2759266 2.4953737 -0.9555544 4.749644 5.33349 -2.2409582 2.1295629 1.0941967 2.3208833 -2.0956495 5.0667105 7.6583138 1.9988157 -1.660916 -1.8525951 -0.7981098 3.6228292 4.9310145 -0.48381558 1.9579651 -2.1577678 -4.0020623 0.7306218 3.201603 -1.2631427 2.3651097 3.0375319 -3.705092 1.9117339 -2.7514126 -5.113685 4.9900265 -4.800355 -4.195573 -1.2040803 0.8829823 2.5167546 -0.112582594 3.7643948 7.640747 1.1028373 -1.2093133 -3.0468156 0.4773074 3.2999325 -0.66191924 -7.6394377 -4.4076953 -2.347301 -3.076018 -1.648336 -1.4886024 4.9204674 1.7634823 0.10177695 -3.0807898 -2.677401 0.3762771 1.2745438 4.8930087 -0.16025648 2.4288828 1.2129985 2.5315118 0.6305996 -8.904353 -2.1761432 -1.3519061 -3.9349487 -7.0165195 -2.1467245 1.0213861 -2.8032064 -0.21534997 3.5702384 2.772278 3.7903943 1.0954621 1.3336977 -3.2970347 1.1689241 5.7831917 9.707195 5.0848575 2.104842 1.17465 5.4315042 1.7057245 -6.84319 -2.7469459 -4.4737577 3.9118211 7.9218116 -5.3539376 1.5982249 -2.7826169 7.8200274 2.6328545 2.0984251 -1.1698658 11.23758 -2.0276299 3.130807 -8.507907 -0.67534953 -2.861344 5.4863625 5.9529796	1-O-sinapoyl-beta-D-glucose is a glucosyl hydroxycinnamic acid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-sinapic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as a plant metabolite. It is a glucosyl hydroxycinnamic acid, a dimethoxybenzene, a monosaccharide derivative and a cinnamate ester. It derives from a beta-D-glucose and a trans-sinapic acid.
25229565	0.4911072 16.386534 -8.181375 -6.0754247 1.1070019 -16.621893 -19.45361 7.8506794 -11.139158 8.191289 16.152925 -15.48232 -1.8454723 19.970444 9.023154 -7.1769304 10.281609 3.191464 -17.881163 12.804078 -14.943927 -1.6548638 -4.016499 -12.650869 1.4324601 -3.9896224 -5.2870626 18.25591 -6.112092 -12.951488 -4.158724 -0.74242616 2.372209 8.505357 1.9463682 8.107637 3.2337947 8.765367 -0.06886143 -1.0065706 -7.8218555 4.2976604 8.587506 -7.5666533 -3.5200825 -4.236851 20.428566 -13.4983015 -3.7078383 4.662071 18.1735 -0.74140453 8.1599045 6.7297726 -8.185541 1.8234146 -8.343686 -11.17242 -14.097565 0.13548806 1.3508313 -0.47685158 -5.091062 4.2120175 -5.79314 8.138893 -1.1010398 2.8774362 -3.9364202 8.998367 1.3435099 1.0758224 -2.5130432 1.173331 -1.5749221 -10.076143 -8.830075 20.72912 21.18812 18.49506 3.148143 -10.894197 0.7773516 6.7935348 0.032983482 -8.547528 3.2074232 -5.10557 23.818096 -8.681368 0.10843325 -15.556372 -6.4525776 3.2987552 -3.932889 6.222848 -1.9465077 -4.6557198 -12.992863 2.8062077 -10.138169 -13.833333 -14.400734 -1.9472877 8.137775 3.7226925 -2.6043732 -14.922609 0.25482488 7.080035 -13.388448 -6.6137214 -6.8842716 -3.8458507 15.9694 -7.384864 3.6761663 2.3315754 3.0142233 15.994454 5.545171 -2.4733083 -12.389256 -6.6276913 22.542257 -17.67863 17.013712 13.680226 0.7230386 8.156219 14.463593 -1.1633974 -21.109688 7.639926 16.8 9.552213 0.753487 -11.111611 1.209772 13.801996 -8.222806 -1.9334686 -0.18198109 10.015105 22.06916 -7.287568 -5.486878 8.350944 -10.7627945 0.76177 21.338936 -17.16851 -23.621765 2.9358191 -5.7332745 -3.769079 6.786595 -1.3872621 2.7656026 -15.712066 -3.626893 -1.809493 -19.10325 -3.8651762 9.282534 -10.5493965 25.789272 10.190164 -9.17521 -8.459566 0.4688763 -3.9051356 16.391426 -0.523298 9.040504 -7.2698565 9.556732 3.323069 -14.932466 5.3272367 16.771036 5.1512814 -14.970694 -5.061799 7.778116 1.3584647 -17.657888 12.723362 -3.850868 1.6435208 18.815401 -2.0851884 4.8602214 -4.5208898 -15.392304 -7.9502597 10.994656 -0.58404326 -3.5813217 1.7667408 4.580315 -25.287369 4.9386506 8.751928 5.3619576 8.10968 4.93051 -6.2371154 12.255643 11.818154 -4.551171 16.92957 4.8222857 7.0841928 14.2529125 2.6737528 -2.7877312 1.8063626 -7.9043193 -5.4901443 7.787789 -22.19636 -15.128031 -10.867982 -13.554275 -3.4385056 18.071075 -8.382586 4.6478667 -8.721195 6.562604 20.73314 9.330634 -4.098294 -3.5972843 3.6691134 -6.9491286 2.5567346 3.525736 -4.705672 -0.9454928 -18.219923 -14.786959 1.7391301 -9.189101 -8.974997 14.672563 2.5831475 -14.995785 3.404758 6.9841356 16.111094 15.333207 -3.7691228 -12.002806 1.6356325 11.700707 -9.261396 3.1446178 -18.46491 -1.388241 -6.158619 -13.542127 9.556332 -16.954845 -6.5362234 -7.4619036 2.0390995 5.095219 15.1318035 5.799013 -5.453418 3.4870512 24.867258 27.10491 -12.889956 5.083689 7.4596453 -1.9676588 -8.905045 -24.737803 -18.885176 -12.165498 17.567488 9.325884 -9.209485 9.933756 -4.2016563 12.754616 1.5922978 5.0814614 0.9011185 19.258972 -7.851825 7.555948 -12.651577 4.452452 0.05078613 2.408923 10.80096	QSY7 succinimidyl ester is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY7 succinimidyl ester(1+).
24779048	8.292525 14.313945 5.232211 -13.69858 5.2631755 -12.469471 -8.812232 9.479605 -14.168453 11.175044 21.914597 -15.872206 6.7659535 0.55440146 -0.124545746 -10.070417 1.5264319 13.647318 -26.01372 1.8186258 -7.9651546 -7.843209 0.42885187 -23.116014 -11.292681 15.080048 0.25285065 23.81135 -13.215202 -15.129474 0.62046415 -12.622708 -6.4691367 10.76763 22.605701 15.162635 -6.6184487 30.567019 -2.4271653 13.720034 -3.3798862 -19.164839 -5.321362 -7.7036986 -23.412327 3.5346043 -0.014805875 4.4339414 -3.267261 9.261241 20.371225 7.762095 16.429619 10.20373 12.456584 -17.04063 0.705289 -2.1205935 -2.1670291 -9.941785 -1.4095476 -23.69025 2.4745424 27.890898 10.12628 3.876772 2.0787592 -4.0926824 12.397003 -12.279274 2.3407273 -2.188824 -12.227587 11.55835 -2.8933034 5.939827 -9.452356 15.966324 6.382593 7.3416753 -12.317217 -1.2858435 1.8240026 17.615322 3.6881714 -0.81211 7.187147 6.685062 27.72866 -15.297614 3.0450876 11.140249 17.146336 -5.3863015 -4.4084063 -0.7664284 7.1246204 -0.52108914 12.080261 14.302101 12.615325 8.745131 -10.118708 -1.6801298 -23.522654 10.522085 3.043756 -2.7356138 10.823169 22.946089 -12.978969 6.6247597 -23.63977 -6.011066 4.7780337 7.525064 -10.047175 10.929318 14.470642 19.098734 30.657978 3.6665814 -8.900544 0.44997248 14.218315 -43.900692 22.800003 30.46688 -0.9723531 22.145231 24.655548 -17.340084 -11.004758 9.706226 18.364517 -4.22688 10.99392 4.7268624 30.287155 5.3745246 -12.538072 2.3896728 2.2304513 9.696768 26.32489 -34.739384 -7.2528915 27.200375 -20.090117 1.1131213 6.1715336 -0.41756693 -22.15356 4.5624046 -10.568212 9.402116 8.049174 24.686853 35.885227 -4.9455924 -23.405981 10.906944 -12.155954 -15.64728 21.16032 0.36651164 10.789537 24.057207 -11.558112 16.930025 11.581584 22.086239 -1.7719375 5.7449303 -3.6892629 0.23582867 34.510548 9.468655 -21.671978 -23.018002 2.3319952 5.827777 -11.431537 -2.9303057 16.74928 8.502542 -8.238267 1.6789229 9.891424 17.222134 7.734246 30.854946 -2.044544 -3.6058955 1.4248567 4.780634 6.946722 14.023635 10.185373 5.477479 -13.074288 -1.0773787 7.2075334 4.963894 9.019748 -11.659234 1.9613914 -3.8951025 4.2814555 2.0296469 -11.60544 -0.53820765 11.656771 -20.28001 0.18036206 -2.4147112 -7.101287 -5.2380333 22.040195 -7.779357 -8.833793 17.20645 -14.035888 8.631464 -39.270542 4.574084 -15.307206 -1.8093113 -10.669707 13.437362 8.523711 7.6493983 -8.999459 -14.2485285 6.113876 1.9165896 27.459026 -3.422514 -15.233937 -4.2504683 -2.855488 -3.3738933 7.6285872 -7.962911 6.026871 8.088445 1.1474373 -1.7833015 -6.915411 21.241106 13.694063 2.7368062 -0.51358855 2.1724298 6.067127 -7.2762647 15.740679 -14.324052 -16.571108 -11.696723 8.973286 -12.30957 -3.4299817 -12.311514 15.852579 0.7087715 5.8652472 -12.85132 17.839502 -7.57473 -12.649767 -5.4080877 5.7414727 4.646293 3.41677 28.840717 -6.2389593 -8.602202 17.229177 -10.120805 -9.717205 1.1986654 -10.852617 -1.0421584 18.615177 12.461745 6.693895 -8.900918 13.302138 11.950804 17.967873 6.9732356 13.920931 -3.7956088 13.065131 -12.502916 5.0367203 4.3137517 7.0012197 10.644255	1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as icosanoyl and arachidonoyl respectively. It is a phosphatidylcholine 40:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.
637497	-0.45748562 1.4369563 0.7118405 -1.7717768 -0.77778655 -1.2129387 -0.5416951 0.39705876 -0.90366215 1.0445402 0.88587165 -2.839009 -0.945997 0.9861718 -0.18476076 -0.48981097 -0.27592295 -0.93428254 -2.7496402 0.930281 -2.0727687 -2.0560727 -1.1357125 -2.2054818 -1.1318789 0.5601352 0.4675841 2.2238479 -0.8596275 -1.7659222 0.59078276 -1.0975589 -1.1175778 1.5370108 2.5654252 1.5037436 -1.1660615 1.8513505 -1.3854555 0.8874947 -0.78395164 -1.2175226 -0.23228246 -0.72010815 -1.778267 0.43955797 0.32215965 1.0202005 0.5547165 2.6372468 0.88315797 0.2934581 0.8503389 0.41175225 0.40453973 -0.3778234 1.3747398 0.46514744 -0.016586801 -1.5063097 -0.8245802 -2.3939505 1.816466 2.4577298 0.103390016 -0.13536876 1.2681897 -0.19723532 -0.4693296 -0.31206957 0.1877671 1.2634542 -1.6006938 0.49320492 -1.0646392 -0.4198603 -0.65615296 2.2503326 0.42805785 0.7297384 -1.3309485 -0.0939472 -0.26244366 0.80675435 0.82945216 -1.0771489 1.2155434 0.6282792 3.374982 -0.6669677 -0.71186006 -0.42949498 0.47447497 -0.44546375 0.11853963 1.0960802 -0.31635815 0.73888767 -0.26992646 0.8858323 1.0875595 0.27408874 -1.6491382 -0.9157537 -0.27987826 0.31317496 -0.82927513 1.8225837 -0.05891049 0.97074795 -1.6114422 -1.1899796 -1.6074128 -0.7711791 0.6053714 -0.91544425 -0.8462697 1.2860944 0.4111336 2.0347488 1.2848153 1.4030966 -1.7451873 0.58016574 -0.3409723 -1.6301299 2.0750055 2.274407 -1.6242051 0.42057484 2.2693973 -0.50505286 -1.9807029 0.73059255 1.5935762 -0.26283914 -0.25976372 0.5437215 3.8076017 0.26642942 -2.116595 0.27474242 -0.43459874 1.4125549 2.1139004 -2.9083297 -1.0388258 1.5174849 -1.473958 0.99814737 0.5201753 -0.71733826 -2.6201136 1.6090233 -0.037697278 0.2842647 1.6579937 1.995467 2.4019814 -0.55900896 -1.8588154 0.20179152 -0.70986843 -1.9193561 0.79818285 0.017189167 2.3212306 0.84766155 -0.53095317 0.9990571 0.22956476 2.4589324 0.18919149 -0.1957291 -1.234699 -0.58668786 2.4865355 2.3139012 -2.130159 -2.9155295 -0.28390422 -0.48959655 -1.7475892 0.6150283 1.1543925 0.5877882 0.06418605 0.6929317 0.9048747 1.3492384 0.90488917 2.6877763 -0.39091843 0.06798896 0.4440688 0.6792099 0.87248135 0.9395062 0.47164366 0.35523543 -0.26709783 0.22875978 1.1723156 1.9778684 0.6744993 -0.7715481 -0.12107116 -0.43005103 0.5020339 0.53575027 0.66121805 -0.21384412 -0.6046478 -1.0368878 -0.62246466 0.28929135 -1.0428443 0.6326948 1.4078565 -1.0381505 -0.73354685 0.40021646 -0.36455902 1.6238751 -2.8664932 -0.30500787 -1.0467641 1.2665776 -0.65376896 0.75867 0.5751693 0.64736974 -0.66128963 -0.7273762 0.94958234 -0.94852036 1.3635652 0.1576083 -1.0168105 -0.6256583 -0.73184836 0.21315329 0.7306645 -0.50153166 2.28423 0.5871796 -0.73018676 -0.47020006 -1.0855831 0.30564684 1.7429931 0.3492002 0.14953381 1.2752837 0.482511 -1.2280723 1.4333954 -1.0457815 -0.9061193 0.46818763 0.19446243 -1.1955787 -0.49495894 -0.032127917 1.1977599 1.060777 2.0721328 -0.36329326 1.6328315 -0.8137727 0.17746288 -0.8204262 -0.59938586 0.031028822 2.9518874 1.9308026 0.37667 -0.55035627 0.5456845 -0.65107954 -1.5643349 0.21145746 -0.1298838 0.38932472 2.6542158 -0.6358221 -1.0194868 0.13856879 1.881705 1.1358439 1.1325994 0.5439134 2.254229 -1.855503 -0.36724547 -3.2784057 -0.39027742 0.35600048 0.84860945 1.2312119	(R)-butane-1,3-diol is a butane-1,3-diol of R-configuration. It is an enantiomer of a (S)-butane-1,3-diol. It derives from a hydride of a butane.
5941539	-1.8579223 4.6420474 -1.8034356 -6.4627976 -1.8967297 -6.8887415 -8.033149 1.7501664 -5.9747787 3.3612564 7.9513674 -9.459434 4.077565 5.4883285 3.7324514 -2.7910357 2.897426 0.07164441 -12.912551 4.9111395 -6.317505 -3.3303878 -1.235874 -10.953793 -2.7994287 0.3145627 1.7064555 11.963304 -4.892881 -6.996753 0.11273627 -3.7177424 0.059117943 6.3391457 4.9295754 6.2063274 1.9573145 3.723703 -0.22917135 2.157493 -2.741809 -0.6657563 -0.5462302 -7.0371366 -4.271344 -3.861944 8.736477 -3.708877 -0.75663716 5.053308 10.432571 1.8032795 2.6009653 4.933001 -1.6658381 -1.5450231 -0.19947124 -2.7899578 -2.3968523 -3.1209433 -3.510999 -4.1566358 1.4543608 7.171043 -1.0305842 2.5185711 2.0919812 2.0839283 -1.3152752 2.7330148 0.96422625 6.650048 -7.914156 -0.35943735 -6.1530066 -2.023527 -7.262265 6.0826774 7.8177733 11.217447 -0.14594403 -1.4541329 -1.7719729 5.4871964 -0.5063958 -4.620574 0.5527364 -3.0445364 12.359282 -2.0292182 -3.653873 -6.681046 -0.57792366 2.647697 1.7392461 3.1989079 1.4598017 1.4221787 -7.140891 2.7304065 2.0107398 -4.253775 -5.341876 -1.8190037 0.22794159 1.1668147 -0.8231752 -3.9909542 0.09889733 3.9001088 -3.380047 -6.6284714 -8.099734 -3.1167214 4.6943655 -3.4159007 3.0707452 4.5627875 0.31474963 8.786861 3.9445417 -3.0074165 -2.9902463 -0.009630412 7.7522326 -9.917947 9.056383 7.5798135 -0.2387984 2.5700634 8.755596 -2.5219646 -10.858327 1.7725524 6.6960325 1.4494332 -4.8962903 -3.5494165 6.8076982 5.296451 -5.317884 -0.2737981 -0.84519166 3.2252302 9.359607 -13.333003 -4.489955 2.6693006 -8.900822 2.055627 5.6730294 -6.320761 -12.954277 5.3171544 0.35045138 -1.162782 2.4768991 3.315229 1.6419107 -7.3046737 -2.7785826 -0.110395126 -1.9903148 -5.3032703 5.5420856 -3.2770624 10.281396 6.6155934 -2.4889781 -4.1086864 -4.2814317 3.1148853 5.556145 -1.1444981 1.446867 -6.060767 7.2293563 2.346835 -11.806762 -6.110754 8.922679 -0.4794001 -5.0192738 -1.4287227 6.155177 1.288102 -8.520532 4.5564585 -1.1044067 4.0089407 8.88938 2.2041504 -1.19822 -4.494918 -3.532887 -3.5468428 4.126086 1.0724154 3.1451538 -0.647973 1.7292489 -6.787315 3.5067203 3.8771017 -2.0700443 -1.9399308 1.6033173 -2.440674 6.9220743 2.0338733 -1.6753016 7.097044 1.6134605 0.15579897 4.5453806 2.471153 -4.1108623 5.4629087 2.3001778 -1.5036533 3.396355 -5.4239264 -7.2489233 -2.2515998 -9.855685 4.093043 4.6150885 -1.2725414 -0.84341294 -0.117460884 3.3872058 12.076202 -1.5753284 -4.5896163 0.5809335 0.4216571 -2.275569 -0.10782384 1.6712867 -1.2295061 0.6615168 -3.0583434 0.8367854 -0.08377436 0.163382 -0.8653133 2.2244837 -1.1066447 -5.91915 3.9020123 3.9793317 6.068859 6.670006 -0.5161669 -5.2640133 -1.6243861 4.9207597 -4.6144166 2.389175 -4.6833577 -0.89608556 -4.105671 -7.4501467 1.0027726 -5.0003676 2.0655978 3.3823447 3.276448 4.0493436 1.8206065 2.3381748 -5.2710414 1.3585501 11.623028 11.910933 -5.5198894 4.688814 9.02922 0.4985491 -2.4481459 -11.382339 -5.978788 -8.768099 7.161906 7.67117 -0.8473196 2.5072105 -0.80897254 5.4463615 0.3243902 6.035023 4.021332 7.558166 -4.571059 0.45272994 -8.616963 0.1219396 1.9245157 2.4795187 4.812129	SU1498 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enoic acid with the amino group of 3-phenylpropylamine. It has a role as a vascular endothelial growth factor receptor antagonist. It is an enamide, a member of phenols, a nitrile, a monocarboxylic acid amide and a secondary carboxamide.
5280436	2.8610818 6.720416 0.8512357 -4.1730227 -0.9272531 -3.9201438 -8.215071 0.14775838 -10.1075535 8.995081 13.296638 -5.2519116 3.3777986 2.5260675 -1.1763778 -2.1627383 8.106016 4.040593 -12.306032 2.8806767 -4.8048496 -0.67640626 3.282818 -9.872973 -6.6981587 4.73962 2.8464413 11.370726 -2.5607023 -4.822843 -2.2069263 -3.2085907 -2.04402 6.722323 10.56151 7.1522045 4.297748 8.945703 -1.421358 5.3601446 1.0708575 -10.126953 -1.8823334 -2.3462915 -10.681432 1.8328822 0.8267187 0.3315778 -2.259062 2.694836 8.546913 8.383181 8.878823 4.4507895 1.8071043 -3.1196165 -0.06990118 -1.9938956 -0.14445032 -5.3601727 2.857461 -8.811711 -0.08714377 11.391323 3.7503889 1.6303854 3.1068568 -0.5094094 7.10412 -8.17314 1.9258738 -0.083063364 -3.9237628 2.4841244 -2.2651339 1.7234675 -1.0906037 7.4239774 7.352513 0.06893012 -0.6958731 0.5577414 2.1356118 9.770347 3.9952383 -2.5714293 -0.28884634 0.8239625 12.639991 -7.1126633 -1.073101 -0.053986877 9.390291 -2.5602393 -2.60198 -0.39171708 1.9816593 0.1474728 1.6607822 5.8741217 5.732114 1.6945727 -2.783254 -1.5722705 -9.837516 8.272807 -0.42893207 3.6582584 5.0967693 8.920779 -6.4388604 1.9801639 -9.806334 -5.4919806 -4.1800547 0.8510224 -10.443838 7.6714 6.1610336 8.073731 15.274551 -1.7471209 1.7552016 -0.7104188 6.881664 -18.667349 10.942429 14.648292 -3.8190458 12.389124 11.149783 -9.847145 -7.910593 5.1280203 9.069432 -2.2061117 3.7418842 -1.0100782 10.558483 3.7762902 -3.2134237 2.1164398 4.7693696 7.6551123 10.067896 -18.89765 -5.785379 11.448768 -9.092316 0.44024414 -2.3602626 -4.7986517 -8.450445 5.0660076 -3.2460384 0.20344935 1.4992408 10.441595 13.36513 -3.160163 -9.665986 5.0635004 -1.7347155 -4.6447177 5.897867 0.5400984 4.630862 8.647428 -4.716192 4.5705776 -0.54177076 6.705093 2.4559839 3.8717227 3.2971737 -1.1102269 14.434909 2.7715507 -7.6917405 -3.929569 4.093259 3.9120064 -3.7678866 -0.69772565 10.276804 3.1116753 -6.533003 -1.0299994 6.2762847 8.207453 5.6381216 11.95519 0.9849218 -5.756766 3.2130966 4.6447573 6.8409805 3.4776945 4.0157 5.6874533 -0.022155218 3.2723727 2.502957 0.3181612 2.4010937 -4.4159503 -1.3928716 -5.3798504 3.9503188 -1.2995582 -5.6168165 3.600824 7.413394 -7.539218 6.6855087 -2.4132667 -1.174216 -5.0194087 2.6699603 -4.5919833 -1.8166796 8.642746 -7.5871253 0.85813063 -17.056845 4.2879806 -7.7119927 -1.0174627 -3.373644 5.2334204 7.071502 6.155547 -0.62579787 -6.0801005 2.6122007 2.7741716 8.31678 -0.97937685 -6.510168 -6.3542886 -2.13061 0.0116814375 1.8422015 1.8376732 -0.55184954 4.5788774 0.6811932 2.3427029 -6.9407797 11.7396965 8.662852 4.0396075 2.2444708 1.5311825 0.657904 -4.337914 9.659152 -5.093445 -7.64912 -5.9635606 3.1858244 -3.1395714 -4.4154305 -4.1410966 1.5040152 -0.026648402 7.0047197 -5.034976 8.64202 -2.6849098 -3.7434995 -2.275072 2.4839606 2.7451818 2.5525973 10.615299 -1.1854542 1.6145594 6.817894 -5.916685 -10.098796 6.925187 -7.316347 2.2524316 7.6669564 7.923557 -0.3742404 -8.252609 5.177717 9.56464 6.9838104 3.7085218 6.542054 -1.604082 5.7083917 -4.5291853 3.4251022 5.798117 1.9949673 3.0880835	AACOCF3 is a fatty acid derivative that is arachidonic acid in which the OH part of the carboxy group has been replaced by a trifluoromethyl group It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor. It is an organofluorine compound, a ketone, an olefinic compound and a fatty acid derivative. It derives from an arachidonic acid.
444167	0.24153784 5.7424016 0.25934005 -5.867396 2.0219767 -7.5329585 -3.2238293 5.7981877 -2.5528204 3.3412638 6.066367 -7.047461 1.9802524 0.5267006 2.0126932 -3.1686563 0.70190394 1.2348773 -8.020269 3.6010823 -6.710357 -7.031961 -1.2382646 -9.82885 -1.0947725 3.2403057 2.1566963 5.8367662 -4.460571 -5.622348 -2.8155634 -4.2649508 2.6444738 4.955453 0.91541874 6.476976 -0.74213856 8.548972 0.26291403 6.390418 -4.483935 -2.9823623 0.73195153 -2.323854 -4.993351 0.5810457 4.1758623 -1.014198 -2.9101028 4.7439632 6.688303 1.5520322 4.228129 6.0812545 2.330164 -2.2208202 0.22043663 -1.9911081 -2.0416288 -1.2260497 0.05420266 -3.367807 1.2264564 2.7731657 0.5197008 1.1279135 2.3037388 1.5526341 0.63733095 1.5263522 1.7834706 -0.59471464 -1.9793355 2.9549263 -2.4938278 -4.120537 -2.7026381 3.4612517 5.9959188 2.7042596 -2.3419602 -7.0681014 -1.8280765 2.065884 2.9472213 -2.6095877 -1.0248505 2.515967 6.230405 -1.6621836 -0.26432183 0.98056567 1.0611281 2.736283 0.12690711 0.7080325 3.0856264 -2.5319424 -2.9445772 1.7993087 1.0306692 0.25471267 -5.2802353 -2.3633013 -2.1714952 0.703439 -0.42270422 -3.2860482 3.559763 3.6581352 -6.744665 -0.18028046 -4.742369 -0.37335944 2.7120633 -2.5893567 -0.2285431 0.87333006 0.978707 7.0674396 5.720121 0.14040318 -6.5412683 -4.6040583 5.6044064 -6.7228684 5.5321217 7.1459923 -0.86570036 3.5591476 4.5586557 -3.345545 -5.5508547 3.0647774 4.7767315 1.7878962 0.2901405 -3.8353493 10.555868 2.198315 -0.99409896 -0.59277964 -0.32072288 6.1944346 9.898583 -9.19157 -2.2625918 7.000022 -5.6484346 1.7415991 5.8338833 -2.9765131 -7.2781053 0.26509503 -2.5165968 2.0658576 7.3209186 4.4805517 5.1346407 -2.7498646 -7.6880403 0.5001036 -4.7120447 -3.7952995 5.517922 -3.8286269 9.032406 5.6681085 -6.268216 -1.404815 1.7509538 3.4918234 4.59596 -1.7168273 2.366888 -1.6624761 10.595781 4.34663 -7.7635765 -3.4756622 5.483142 -1.6400013 -6.8948145 0.2704286 4.703808 3.0987842 -5.311532 2.5703542 0.666369 3.3116777 6.793413 5.678498 -0.75209284 -1.928658 -7.091011 0.35750657 3.2800539 2.431588 0.7202827 -2.0534217 -6.0939403 -5.9413724 3.6415772 4.7767634 -1.736874 -3.3756876 2.0533154 0.0024492312 3.7549193 4.5664883 -2.3179638 4.285106 1.8908849 -1.8341936 4.0806875 -1.3033872 -6.205698 -0.81356823 2.622761 -2.070727 0.6897775 0.4767039 -6.2941074 1.6101192 -8.335913 0.022319883 5.3921127 -0.38414517 -1.9010926 -2.015861 0.76306087 5.9231253 -2.580411 -3.119092 -0.018162236 1.564813 1.6113365 1.4301167 0.18918973 0.83511263 2.6332805 -3.330787 -2.1888463 0.32012203 2.702019 -2.6159942 4.2834883 -0.8948292 -4.714221 3.8714979 4.9483743 4.697033 1.9955821 -0.7313879 -5.1899104 -3.0231957 6.6964006 -6.060052 -0.7943311 -7.2373285 2.216532 -6.8550982 -1.6997457 0.98672676 -2.7294617 -0.64845186 1.2655942 0.43073153 5.120616 0.4427894 -0.6137131 0.6649065 5.0040984 8.487462 7.823535 -0.7053758 1.2080404 0.22151163 1.4849441 -1.7974988 -7.702954 -2.9612262 -2.8304386 1.488449 7.060564 -1.9136539 2.6610372 0.32597163 5.652543 0.042003345 9.312561 0.34504282 4.8533154 -1.8390391 3.2940757 -4.8055506 3.5067358 -0.59167564 5.3214216 4.0900645	6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid is an N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid. It is a conjugate acid of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate.
4921	2.0837076 15.490961 -2.2633703 -12.899722 1.5009131 -12.520861 -16.956942 12.186513 -13.314024 7.351747 14.484251 -16.90563 0.6944367 11.27621 1.6959469 -8.216391 10.951571 4.8782005 -19.571339 9.290652 -12.91357 -2.742711 -5.451362 -22.530512 -0.40223524 1.9372559 1.5639755 21.331331 -10.919645 -14.681628 -1.8633635 -6.1485167 2.4144888 13.964663 3.160329 9.897024 4.052303 14.877139 -2.1775222 5.2532854 -8.676584 -1.8852013 4.4663754 -9.862059 -11.443881 -2.5312164 11.682691 -8.322262 -2.1782546 8.288045 15.77823 0.76696765 9.024005 8.38668 -0.54402375 -3.776118 -2.8131838 -11.986899 -10.596988 -1.8744723 -0.60416436 -6.818579 0.71279216 14.031272 -2.952397 6.893061 -0.7072401 -3.2710598 2.7853193 7.430352 1.0981963 3.1771677 -10.111343 4.3855824 -7.2475505 -2.487614 -5.986846 15.12466 14.954543 16.81608 -6.041075 -11.488615 -0.022379704 6.2228003 2.8058066 -7.003145 4.824942 5.041893 24.07257 -6.5956845 -2.2895296 -3.0374794 -0.19679782 4.6275167 -2.6230898 6.1557627 -1.1789917 -2.8968947 -6.200333 5.545268 -1.6814698 -6.5208955 -14.466548 -6.8296385 -3.7616608 4.8996096 2.0638838 -11.197796 -0.23209369 14.492631 -7.6485047 -6.8163605 -17.236422 -4.4706907 12.856535 -7.6853113 5.174701 9.460572 3.331612 16.070074 7.520037 -3.0199492 -11.006766 -1.2060238 14.305693 -22.38603 20.041414 18.589903 4.5812182 12.018107 21.566612 -3.7963645 -24.150682 16.527382 18.321865 5.996483 -3.3487685 -3.0389452 14.898443 9.782366 -10.375467 -0.2649331 -0.23473945 8.6017685 20.950052 -21.62797 -6.6003737 12.869953 -15.419214 6.635615 15.39737 -7.181288 -19.357698 3.3073494 -5.80714 -0.15561885 12.572106 6.4869576 15.311999 -13.109045 -16.702364 -2.4611638 -17.261742 -12.244993 10.204239 -12.071268 27.555105 15.505292 -13.061184 1.4769449 2.5104787 3.4266343 11.817406 0.818458 4.27771 -8.276057 16.678127 10.001565 -22.793144 -11.544325 18.949898 1.0373516 -13.630242 2.298391 12.042103 3.1377707 -12.275332 11.036119 -2.474518 7.799398 18.56532 4.6527734 1.2249408 -3.3005514 -10.272685 -5.0365844 5.645803 2.7238488 1.0463831 1.2979933 -2.0605965 -17.752663 2.8584745 7.9142222 1.9434009 1.6598413 5.990546 0.5229782 8.955468 11.389073 -4.921308 9.082052 9.497678 -3.826838 12.945637 2.4348047 -9.72143 -1.6439018 2.4962976 -1.1881742 6.4200525 -9.1559515 -18.609394 -2.7748857 -24.706383 1.5117387 7.3796196 -4.3041444 -2.1664326 -2.0525122 5.328406 12.06215 -2.8878224 -9.297334 0.6121635 6.909669 4.8613944 0.41652513 -1.6419059 0.44447348 4.616346 -8.405473 -6.8787475 -1.6714187 -3.6078174 -7.4238944 10.815525 3.386059 -14.077628 8.371892 14.620719 10.185301 11.6049795 -1.8248845 -11.065043 -2.1432214 12.365076 -10.786753 0.25561097 -16.847872 2.7008746 -9.037641 -9.746474 3.7978985 -4.566113 0.9570841 -5.832118 -0.42344138 7.1185193 5.5656753 -0.80349743 -5.91747 7.6645646 16.518946 24.2657 -6.753414 -4.0376554 3.7742636 -2.682618 -2.6267538 -21.227299 -10.934283 -12.083861 7.457782 10.870862 -0.61008966 12.506279 -5.556094 9.635054 -1.2967737 11.024883 4.2711535 19.597935 -9.590365 7.840297 -15.310388 5.9991536 2.8058684 5.620917 11.5000305	Proglumetacin is a carboxylic ester obtained by formal condensation of the carboxy group of indometacin with the hydroxy group of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate. Used (as its dimaleate salt) to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral administration, it is metabolised to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a lipoxygenase inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic and a prodrug. It is a N-acylindole, an aromatic ether, a carboxylic ester, a N-alkylpiperazine, a member of benzamides and a member of monochlorobenzenes. It derives from an indometacin and a proglumide.
524	-0.7800955 2.7335525 -0.3260778 -1.4449513 -3.1509676 -5.0923586 0.2143307 1.522684 -1.0214534 0.79944634 0.9740424 -2.8616743 0.47256893 -1.5107912 -0.8900057 -0.7829175 0.27065104 -0.29324013 -4.9263105 2.4279091 -2.1864822 -3.8304667 -0.58198196 -3.7830408 -1.853851 0.31948662 1.5928942 1.8417926 -1.8758932 -3.2016418 -1.2167771 -1.6335636 1.0225885 3.486662 1.0790364 3.404992 -0.5067766 2.3731024 0.58262116 4.739291 -2.4982781 1.7159219 -0.31444144 -0.45249015 -3.0126686 1.0512956 0.27143037 1.0845501 -2.0052204 1.9435341 3.1200547 1.3220042 0.015710149 2.1143472 2.5813346 1.2985691 0.4481851 0.8680714 0.31055143 -1.0944344 0.0795939 -2.4639218 1.4738528 2.5585477 -3.4269476 2.1231725 2.8163226 0.71968997 0.89177763 1.2827468 2.4946494 3.544861 -2.8989556 -0.35503453 -1.6724138 -1.8050923 -2.783386 -0.22302638 0.5590358 2.7262862 -2.599742 -3.0605063 -0.5273128 1.9375644 1.9615711 -3.360785 -1.5705148 2.183399 1.5709573 0.96933705 -0.43823713 -1.0580415 -0.2182501 3.211527 -0.5759916 1.7276664 1.2795432 -1.8172548 -2.7457902 -1.010508 1.8568529 -0.6901765 -2.9195037 -3.043229 -0.14750446 -1.5364543 -3.0879982 0.96263844 -0.79601216 1.1893339 0.24034733 -2.28209 -2.177662 -0.1927254 0.64086586 -0.59964365 0.5021229 2.607298 0.9711143 1.9043925 -0.29211754 0.14668323 -2.160851 -1.5766555 -0.18489757 -0.7211642 3.8783104 4.076298 -1.672179 0.38005728 2.1148565 1.4074173 -3.9950607 1.9763337 3.946533 0.21209286 -0.59301436 -0.124908015 6.3635836 0.30742216 -0.8653939 -0.22745728 -0.8812335 2.7155097 4.873667 -5.0372086 -1.8443671 1.7645077 -0.052956626 1.1916165 0.2578987 -0.8691281 -3.4445462 0.46589217 1.8944219 1.2427255 4.9701552 1.5912045 2.5047727 -0.79427755 -4.293996 0.8229514 -0.034249686 -1.8396868 -0.49585634 -3.0755718 5.9899893 2.0658355 -2.6342325 -0.22894809 -0.6015097 2.3064623 2.218638 0.119895145 -0.48381317 -0.24361813 5.251026 4.2217903 -2.03326 -3.4269097 1.671596 -2.3398058 -4.8409643 1.518908 1.4707546 0.9936656 -2.530372 0.25310302 1.5591611 0.62269986 3.1961505 2.7571929 2.8834279 -1.6537361 -0.8651728 0.96501756 3.5157554 1.0934832 0.067410104 -1.2861451 -3.4699216 0.3068211 0.87080497 2.676878 -0.7356944 -0.8308573 2.1729126 0.55018944 2.82286 2.2450185 2.1365874 0.23693283 0.35262832 -0.1311157 3.557319 0.29680818 -3.222846 -1.2201463 3.640321 -0.025509445 -0.502278 2.1880145 -2.5159323 2.5987673 -4.2938313 0.28763333 -1.456071 3.2486992 -2.301879 1.8193312 0.95361143 2.2888474 -2.8033028 -0.2812804 0.77703387 -0.18303479 0.998605 -0.73404324 -2.6064122 -1.2435464 0.06829481 0.7915795 -0.6923446 0.15481575 1.2353495 -3.1531801 -1.1398025 -0.100867026 -2.5202637 -0.22469561 3.8530097 1.1989688 -1.5517459 2.0208511 -1.305162 -0.30381504 1.9142382 -1.0580423 0.8490583 0.2753832 0.31774095 -3.4267983 -0.20260283 -1.1179214 -1.0206171 0.51798254 2.4987772 -0.21417515 1.7332149 -2.6889534 -0.07754791 0.7474867 0.6889888 2.387279 2.709047 0.70567703 -1.7403498 -1.5923852 -1.5018413 -0.25621694 -2.4081323 0.43974325 1.5010779 -0.3276269 1.7932541 -1.2947522 0.48230258 0.7807909 1.5145568 0.42541438 4.4598494 -2.4168298 2.5077484 -2.974189 -1.2970096 -2.7129323 -0.37606913 -0.6459374 3.815071 1.7809167	2-hydroxy-3-oxosuccinic acid is an oxo dicarboxylic acid, a C4-dicarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a succinic acid. It is a conjugate acid of a 2-hydroxy-3-oxosuccinate(2-).
5366506	14.336286 8.375599 5.484711 -13.019801 -13.937121 -11.542062 -15.149115 0.5181411 -14.68195 19.52705 32.08916 -8.650686 20.467098 11.731693 11.324516 -14.159783 21.749352 0.8310716 -25.72275 5.976783 -0.021277606 -10.238768 -2.3923595 -17.793535 -20.7392 -1.4682711 18.044046 35.83547 -9.061829 -15.709131 -3.7773595 2.6325006 -4.764959 10.747798 28.711367 12.711685 10.293329 0.1767489 5.981863 4.3877892 10.622577 -0.872909 -0.70258915 -9.689207 -0.547187 8.387944 0.8661526 -6.052098 -1.5227716 -4.0672646 17.004955 4.560979 3.207111 7.1129155 2.3629885 2.870665 -7.7030363 3.0495672 3.2628324 -10.975679 12.012823 -5.2021623 -1.3167415 18.373354 -2.0441525 2.9207416 8.353197 1.8286288 14.245244 -15.625852 14.476114 2.4496107 -24.455383 2.42767 -7.1570086 -0.5195192 -22.105604 13.558499 11.151978 9.990339 -8.988045 3.1840036 0.45755813 21.18104 2.421393 -4.3701878 -11.742326 -8.948649 15.7166395 -5.299626 0.80387723 0.28321993 16.050238 6.7393503 -2.7246833 2.6736474 3.3868058 0.6865566 -1.4528403 2.068588 11.662803 -4.9721394 -5.4813247 -2.6521704 -6.2808275 11.053755 -6.106596 -1.2083488 10.189658 10.131697 -6.790396 0.25062495 -27.05732 -17.935661 -3.0798926 -4.8168364 -13.108844 16.22559 9.070151 17.558836 16.289368 -5.623021 23.46751 1.6323683 10.847706 -28.141148 15.534507 13.438163 -6.3933573 17.592695 4.5410695 -8.734037 -17.784555 8.957486 8.469485 -7.903528 -2.9742634 -0.48287833 25.29027 15.308621 -5.332835 -1.1122732 3.6844537 9.597853 14.724539 -40.15427 -12.055339 11.704212 -10.410655 -7.070736 -12.313519 -4.065538 -17.57954 13.92154 11.286741 -8.493431 -11.340862 15.183447 23.255705 -9.161129 -15.464967 15.245691 3.3813405 -11.048671 9.303746 6.7787733 5.2319345 26.150604 -12.440905 -1.1300004 2.2407618 28.119059 -4.897117 11.752085 -7.1301446 -0.18688723 19.741928 11.602163 -5.291943 -2.7834103 8.248923 -3.8649728 -15.924345 -3.131043 1.7691323 0.82688236 -18.442472 2.3269181 -4.4402895 0.8958093 5.5746326 13.926416 10.786163 -8.479341 19.480824 15.8383665 19.502672 -11.425443 13.246219 10.404283 8.428255 7.070983 0.7540434 2.55241 -7.0855317 -6.265046 4.405109 -12.590689 12.133364 -9.126559 -1.7616814 8.8806925 11.061239 -6.721052 9.667209 -3.2815516 4.072884 -6.9123855 7.6877646 3.1678815 3.813032 13.595771 -11.228554 2.6014225 -14.483997 11.308105 -5.6647496 3.4932802 3.87141 10.90509 4.560474 12.148792 2.6810436 -9.717004 2.089537 -8.127344 -4.231139 -13.196193 -11.80047 -20.136099 -6.4163876 5.596458 3.8372269 -10.631612 -2.9090722 16.671707 -7.7435637 1.4844885 -9.500028 12.78107 4.232908 8.723991 5.0483317 2.5251904 -0.5241361 -9.059685 9.466496 0.30890825 -6.860867 -6.7833595 0.9909571 -6.764517 -12.942173 -6.1418557 -5.7330103 11.687906 17.574701 5.026552 10.909981 -4.4326115 -7.131737 -10.231928 3.6026962 6.534469 -7.8708487 7.4452195 -3.2628407 15.741183 7.5660205 -1.441105 -23.813936 22.704678 -14.527067 2.3692045 4.7586555 7.0535965 -2.1248007 0.044092286 11.067899 15.740265 10.94061 7.9485855 3.730476 -0.37713453 -5.045789 -6.145054 -3.177527 11.816496 6.5369945 4.5816727	Spirilloxanthin is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene in which both hydroxyl hydrogens are replaced by methyl groups. It has a role as a bacterial metabolite.
90657283	6.982149 12.324076 -2.0701745 -0.19026995 -0.12986195 -12.098928 0.40907705 8.530302 10.00071 3.3395066 7.187994 -6.7902265 -2.9714048 15.229923 1.035834 -3.3264453 6.697885 0.21354571 -20.554089 10.77367 -9.735269 -12.485603 -10.726526 -2.8099418 -9.656735 -0.07484032 -1.6714095 12.068657 -2.029292 -8.3337965 -0.044967394 -0.8471523 2.8164897 8.59553 14.507688 2.9096923 1.6609404 7.826872 -5.216254 -2.7469015 -6.6266565 5.2793255 2.3263614 -6.140733 -6.222669 0.73929054 5.1529956 -0.76825225 0.6046328 2.7822819 12.201916 -6.106305 6.743702 4.5620766 8.143371 -3.3593087 -2.9066887 -3.180574 -9.497883 -2.1607845 3.1204472 -2.2035954 1.7589083 7.747388 -3.569823 0.28531 3.254311 6.2863064 5.274481 -4.093087 0.961038 3.9731572 -9.694702 2.332058 1.1381882 -2.8612564 -12.716735 9.486944 5.8841915 5.7307367 -5.890478 -8.639393 1.509798 3.4419823 -1.7762121 -3.49992 10.265725 2.299063 10.570538 -8.061194 -2.3347683 1.646071 1.2065824 0.9971909 -8.194509 3.6510022 7.681715 -1.0933235 3.5890899 -2.1405172 3.6486433 -1.866571 -12.110872 -1.7015816 6.0614076 -0.25096262 0.6492309 -6.8840075 0.051948488 10.639496 -9.980616 -2.4633806 0.08953184 -0.412269 13.00193 -2.1254904 -0.61130714 -2.8170855 9.660848 5.3624353 9.9346075 0.17710622 -16.52037 -3.1912496 8.734331 -16.702951 16.553127 7.443885 -1.8336469 11.223584 6.0017934 2.1404538 -15.451936 11.059167 18.67383 2.8849342 12.998499 2.6050105 10.957287 14.794344 0.95108396 -3.7225256 -2.4663298 6.587728 15.815731 -4.4626427 -2.7088888 17.449532 -10.317684 -0.20993346 7.749577 3.860203 -18.631596 -2.4982862 -1.4527384 2.0753686 13.339618 9.757585 8.418844 -6.6801963 -8.95762 1.2578437 -17.873886 -2.4865527 2.37617 -9.343346 18.010653 6.815304 -11.740269 -3.4491177 5.3295665 7.254919 7.7445436 -4.904003 -2.4942071 -4.3664327 11.68897 7.5186496 6.5628276 5.071095 -3.5398014 3.3880267 -5.590865 -1.1441963 3.965749 -4.6474757 -0.12934296 -1.1966131 1.4538534 -2.464186 6.5828342 7.657094 2.7291486 -0.78310186 -4.86924 4.01324 1.9982045 -4.212177 -5.1545224 2.4827304 -3.747937 -6.566845 5.891187 10.669361 7.8820686 6.3686876 0.7470016 -4.190878 4.6255584 8.683917 3.5942888 -0.21195158 -4.415988 3.0742857 -3.0574367 3.7281294 2.2348723 2.6049902 2.174087 -3.0373929 -3.278407 -8.248086 -4.1136937 2.7361848 -5.7197194 -9.847268 -4.1075253 -4.511906 0.8651722 -4.534989 0.4315079 4.9496293 2.9707558 0.5891007 -2.9347858 -0.92188334 9.048 -2.0958397 -3.253712 -5.292759 0.6764933 -6.768382 -5.429767 -2.6341918 5.770472 -1.5590432 3.891073 -0.5718378 -1.0138943 -2.9183009 5.2521367 4.867535 1.7332603 1.4792094 0.55752254 7.55353 1.6999356 -11.989128 -2.7116463 -0.27192146 -3.630672 -1.7976779 -3.5508313 -0.04946089 -0.8812274 -4.5400476 1.0612211 -0.57421166 3.2280245 -0.19785038 2.5183408 2.4513774 4.238808 -3.8611364 12.249165 4.224474 3.390924 -8.600195 0.48059428 1.2452352 -0.15386325 -8.50606 -6.23105 3.0909984 5.16008 -10.614087 -4.3414545 -5.3385153 6.989342 0.21259683 0.15946813 -4.443353 14.4374895 -5.3979473 1.4681864 -9.847042 -4.674634 0.70569164 0.28051057 7.1605577	DTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose.
102571770	5.35714 7.6214004 2.0982456 -6.5871005 -1.9809873 -7.7409005 -5.258019 2.5989451 -9.155217 7.325684 12.172039 -7.296579 4.5231485 2.6942103 1.5784522 -5.1602764 4.3479877 5.1486597 -11.748123 3.5684752 -3.7474244 -3.5247502 -1.4158387 -10.069372 -5.3055887 6.246721 4.2394333 12.938071 -5.7532296 -6.6955323 -2.2470894 -5.9987946 -3.5719252 5.463154 12.759243 7.3683934 -0.4725888 8.522377 -0.31902695 6.7335844 1.0627831 -8.803502 -0.5509685 -0.9578636 -8.385265 3.2405598 -0.8931651 0.98866236 -3.102827 2.5732841 8.016765 5.284798 6.2855983 6.181303 2.4307714 -4.745556 -1.0537436 0.28507116 1.0971037 -4.369435 0.69637555 -8.902602 -1.4191483 10.659533 3.2860093 0.13616928 2.1403782 -0.26211077 5.7207613 -9.963849 5.6913834 -1.0006682 -6.173248 1.7233746 -2.3283725 2.413688 -5.309885 7.777402 2.670734 3.7322626 -4.504329 -1.0322466 1.5603286 10.204359 2.0684311 -1.4993949 -2.4723668 0.784559 9.132576 -6.072047 2.6929643 3.9090877 7.030517 -2.2874758 -2.4864922 0.3336931 -0.56750876 0.19174547 1.2886492 3.3014722 4.499855 1.2665077 -5.800796 -2.3965237 -7.520645 6.366905 -1.725966 0.2475008 4.701708 7.998514 -6.324231 0.6023332 -11.362238 -4.389495 -0.75147146 1.9072101 -6.366704 5.824308 6.3896937 9.363012 14.612574 0.011121509 2.3313646 0.8539249 7.7667613 -18.236557 8.9363 12.232638 -4.5131874 8.618254 9.838462 -7.0711765 -4.3041463 2.4628317 7.4785476 -5.1152763 2.7615252 0.6954371 12.496588 3.3147645 -3.621597 0.6739967 4.098492 5.835001 9.224983 -14.300638 -3.9111538 8.597939 -6.066651 -0.87297773 -1.0657161 -1.3446996 -9.4935465 2.005756 -1.3733151 1.1137903 0.17909545 8.983336 13.750202 -1.7509047 -11.318239 6.891404 -0.7588204 -6.0349507 8.454162 -0.2660094 3.0514197 10.089291 -4.011347 5.724423 0.16508222 9.032643 -1.9498441 3.7401006 -1.615591 2.441732 13.084091 3.9036808 -6.631285 -6.8522706 2.8462365 2.5371974 -6.6030293 -0.39964646 6.705335 3.186235 -5.492141 -1.2677242 4.466617 7.4963603 3.7916229 12.205475 1.1776166 -2.8795407 1.5841955 6.4052687 6.963848 4.1126246 6.356781 1.450357 -1.0418342 1.8201567 2.7371776 0.74945724 4.140026 -4.9875736 1.1173387 -4.75059 3.6985111 -2.0728993 -3.628759 2.160151 5.878239 -9.365242 3.9270492 -4.090663 -0.40225914 -7.1202993 6.099155 -3.535993 -2.9973242 8.762162 -5.2424154 4.295415 -15.667882 3.6600537 -7.415915 -0.3341371 -4.8826013 5.6793804 4.864805 2.2465572 -0.9635301 -5.410217 3.8219981 -1.2508364 9.527573 -4.3451824 -7.47758 -6.878327 -2.0452917 -1.5045004 1.2567718 -3.8359778 0.6351239 5.064765 -2.1852188 -0.051057015 -4.294644 9.704655 8.746433 2.2989755 -1.2207065 2.2284784 3.583368 -4.879032 9.71595 -1.9410251 -8.567359 -5.1177664 5.3682075 -6.0302277 -2.612897 -3.662146 3.3212335 3.3629048 7.611895 -3.5146837 8.664784 -3.0259 -5.641126 -1.886129 1.9196966 3.4634337 -0.5639963 11.65597 0.42871884 2.176152 6.035947 -5.154523 -7.6303415 5.6641574 -4.850335 0.9847295 8.332722 6.787951 1.2145975 -3.7804878 7.531276 6.1596036 6.8088083 3.0773754 5.125208 -1.4638186 2.4621038 -2.2679858 1.5311477 1.9499786 3.6528337 2.40649	5-HPETE(1-) is a HPETE anion that is the conjugate base of 5-HPETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 5-HPETE.
3350112	1.9514551 9.886818 -5.941389 -5.9448295 -0.032188095 -6.773115 -14.30487 4.3533435 -4.210682 3.3251352 8.399642 -9.9463005 2.2023404 14.406828 3.9184031 -0.52309364 6.684193 3.1389275 -9.814753 7.0182915 -9.712119 -0.48273325 -4.5725336 -9.194698 -0.1656612 0.87126577 -2.495317 14.76378 -4.519973 -5.603688 0.38241968 -0.7270259 6.0693126 6.5256543 1.4573503 4.6400476 5.2848387 3.6858444 0.23349325 -0.99291307 -6.5503035 0.030980095 6.8249617 -6.4214416 -1.833041 -5.6888 11.508846 -9.923799 -1.9671996 2.7516441 6.5095587 -1.3955396 5.530456 3.7780428 -2.6794019 2.7324998 -4.5891876 -4.616609 -6.314867 -0.08998343 -1.2012447 -1.7916758 -3.9590924 3.2981987 -1.9644916 1.3556837 -1.6193229 1.8172554 -1.8139076 4.5315228 0.50468516 5.036977 -0.26789686 -3.965824 -0.27950743 -1.229172 -4.369096 10.483973 13.020947 11.864195 1.7269887 -5.3081574 1.7510718 3.384582 0.78174496 -3.4148831 2.5422075 -3.4289029 16.39778 -8.270588 -3.184885 -8.371242 -4.097185 -0.026177272 -1.5252912 5.1576037 -4.221321 1.0524691 -9.573294 0.34641445 -2.2078 -11.106531 -9.393132 -4.8454666 5.9452176 1.1480737 -1.8876138 -7.3329544 -1.5984449 6.2776055 -3.7268238 -4.5756874 -2.9152715 -4.0253 10.860032 -6.3537955 4.2438245 2.39248 4.8213525 8.992871 2.7307181 -2.926565 -7.2989273 -0.5815355 11.984474 -9.806466 11.428331 8.352577 2.386742 5.231645 7.8746157 1.6680185 -14.986583 3.5392225 12.983605 6.2016478 0.37576398 -2.630095 5.813515 9.744381 -4.228731 0.070513695 0.34440756 6.497012 6.1340775 -10.519653 -6.106455 3.9138064 -9.496747 3.021496 8.123983 -6.3280153 -13.932716 0.23704202 -2.233661 -3.5687068 6.2735405 1.0628344 1.4255542 -9.148803 -2.274144 -1.1086792 -11.053354 -4.7639427 1.6002889 -9.457272 12.730437 3.6037846 -1.4090767 -2.71456 -4.944929 -4.8228703 9.236691 -2.2074723 2.6325617 -5.4242463 -0.6030941 0.5367145 -5.386164 3.046632 10.488987 0.7841014 -5.8136435 -2.7357254 8.702376 -1.2408732 -7.733101 6.4852314 -5.7872477 2.344634 14.48257 -1.392042 2.54346 -4.1237197 -7.905341 -3.4470356 2.6955967 -3.482106 -0.5636932 -1.7078631 7.442222 -11.169233 4.002253 2.8987837 1.2947574 7.872572 1.5909898 -2.9296637 6.9875846 6.972624 -0.77766025 9.315477 4.9403133 5.125915 8.939595 2.268289 -1.6383073 0.5144441 -4.40028 -0.33646196 8.18695 -15.220531 -10.461607 -4.948145 -7.9642158 -0.7494854 9.625861 -8.568929 2.0152783 -6.66079 1.4436774 8.835635 6.022808 -5.4952497 0.4185329 4.9316187 -1.2530544 2.539089 3.6274343 -0.20629993 -1.2803577 -12.241748 -10.108638 2.7850373 -4.703508 -4.773949 9.302881 4.4175158 -6.557716 -0.98482835 5.09326 8.167528 8.96336 -3.561535 -7.6392612 1.5602697 7.822258 -6.0237145 1.5432793 -10.470432 -4.0816145 -2.621948 -7.460481 7.5415688 -13.989065 -3.6629145 -4.554604 -0.06439734 2.254978 6.823937 0.82904875 -1.1500812 1.6137844 14.94218 15.692621 -10.975996 2.9822001 4.129861 -7.2456036 -3.9743598 -13.408307 -9.586026 -7.0653915 8.288415 4.824533 -7.8522816 2.4312685 -2.219224 5.951332 -2.294804 2.8314 1.8541754 8.55078 -4.0869117 2.3101466 -8.423895 3.6530635 1.4715886 -0.9254062 6.4575143	8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine is a benzocycloheptapyridine that consists of 8-chloro-3-methyl-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine bearing a 1-(pyridin-4-ylacetyl)piperidin-4-ylidene group at position 11. It is an organochlorine compound, a benzocycloheptapyridine, a N-acylpiperidine and a member of pyridines.
439392	-0.6241826 0.90507627 -0.8540816 -0.72594506 -3.8144968 -3.0725822 1.4493403 1.3099078 -0.43074787 1.6030076 1.6796441 -1.352668 0.80436206 0.12989129 0.12329324 -1.0321567 3.1371183 -0.56315446 -5.735462 2.0755057 -2.9502635 -3.520065 -0.09857625 -4.0599494 -2.9878623 -0.79736006 1.9054826 3.0239239 -1.8851421 -2.3276463 -0.59026915 -0.12607011 1.777585 5.775874 1.8818893 3.8628864 1.4340463 1.5642583 -0.007282125 3.3232114 -2.1520827 1.282634 -0.16681275 -2.096662 -2.77504 0.67980176 2.2293472 -0.015637182 -1.5342478 2.6251059 3.0583408 1.2296271 0.9468689 1.5879242 2.9675012 3.273546 1.1001059 0.69324857 0.5073679 -2.0246892 1.7948824 -2.9647725 2.2960286 3.9371696 -2.2906384 0.65566957 3.0561857 0.7447257 0.8036531 1.2612 0.7431805 3.291622 -3.6173213 1.1068041 -0.41722012 -0.469122 -2.7631996 0.02715987 1.3976766 1.6347715 -1.8814585 -1.2030673 0.07632686 2.3500025 1.751416 -2.8880777 -0.25369242 1.9732547 2.5351596 0.02902387 -1.0100217 -1.9742385 0.70049185 2.7708275 -0.30068928 2.1642056 2.0890892 0.09502716 -0.79044926 0.38969675 1.9637479 -0.03072337 -0.69114494 -1.7141707 -0.52956676 -0.86855155 -3.6835382 2.226295 0.29729 2.8250718 -1.8563217 -2.3515491 -2.726484 -2.1323917 -0.9014224 -0.36569268 -0.27644128 1.6040287 0.9035172 2.3539808 -0.39003068 0.004374288 -1.1588417 -1.5311288 -0.81419677 -1.5878819 3.4247842 3.523183 -1.6408368 2.789258 1.7999771 0.2620432 -4.0866814 1.0571362 3.5565321 0.4746043 -0.55343366 1.1586019 6.188942 0.99415827 -2.9434898 -0.8349666 0.39169443 2.478122 5.0711355 -6.27863 -3.0758471 2.158305 -1.8177772 1.3077182 0.39774382 -2.1713865 -4.1442075 2.413333 0.204275 1.2172176 2.9132159 1.9838392 2.7221336 -1.2055564 -2.0292842 0.8518192 -1.2952559 -1.8104024 -1.4670881 -1.5155882 5.713107 2.8618941 -2.6157427 -0.5989078 0.97205544 3.164883 1.7493318 0.18171209 0.46126935 -1.2031457 6.0865927 4.7723556 -2.5368881 -1.2046776 2.3114045 -2.9091988 -3.6452298 1.7092592 1.2881924 0.71706045 -2.0768077 0.63478005 1.4441192 0.70153755 2.7024577 2.1297934 2.6115909 -1.9375061 1.6429144 2.0470257 2.262408 -0.42635486 0.657259 -0.59362525 -2.065147 0.23777539 1.2231953 1.8701093 -2.268495 0.27666634 1.0671418 -0.687732 2.3521142 1.6124656 2.625913 1.4354981 -0.094479166 0.366607 3.292182 1.5714047 -3.0022085 0.6084078 3.4736352 1.4552598 0.29575235 0.58332145 -1.5632126 2.3902965 -4.3217034 -1.6630108 -1.4185338 2.8627748 -0.76359934 0.70491517 1.6429149 3.3885722 -1.8459951 -0.3782304 0.61860585 0.44658396 0.59984946 -0.06331965 -1.2690392 -1.6730679 0.68051636 1.533935 -0.08955537 -0.014715314 0.62450016 -1.1020596 -0.1113243 -0.48429263 -2.6641343 -0.48560673 3.4733114 2.8045738 0.1118882 2.0913475 -1.8764629 -0.0071565337 1.5950329 -1.6179758 1.0362368 0.8496648 -0.44251323 -1.0722152 -1.4677659 -1.1390333 -0.97972393 -0.17430153 3.195583 -0.34998655 2.4396822 -2.1751661 0.19836617 0.23775908 1.1644988 2.6677763 3.0089455 -0.63875496 -2.8561895 -0.14015293 -1.0920355 -0.75921935 -3.1215382 0.47879848 -0.86366045 0.49201268 2.7108135 -1.4566509 -0.7631123 0.07339431 2.4944863 1.1764861 4.636544 -2.0517206 4.633331 -2.54018 -1.532769 -4.7447658 -0.22900608 1.7122717 3.1306612 0.94576854	(R)-3,3-dimethylmalic acid is the (R)-enantiomer of 3,3-dimethylmalic acid. It derives from a succinic acid. It is a conjugate acid of a (R)-3,3-dimethylmalate(2-).
3008318	3.2048302 8.818063 1.4655689 -9.367563 2.5986478 -6.5828733 -10.670974 6.5459285 -10.382043 3.6162703 10.160175 -9.715285 -1.6279929 1.607821 -1.4534929 -4.0450544 0.4087953 5.639118 -10.38829 3.2772167 -10.086695 -2.7269561 -4.2235107 -14.933798 -2.4277124 5.76451 0.2273486 11.1719675 -6.3051295 -7.0833645 2.280964 -6.308573 -0.16747692 7.2527337 5.7144356 6.411688 -1.2523687 13.3502445 -4.4576607 5.176244 -6.8644824 -8.449118 3.4897225 -1.3861407 -10.001588 -1.9391781 2.4288554 -1.0944477 -1.6478767 6.0903707 9.826173 3.4685454 6.218663 3.3249936 0.8498471 -5.2345457 1.7646317 -0.67652833 -3.1117277 -2.56441 0.039123252 -10.0661 2.3247874 14.19884 5.389045 1.8775885 -1.1021843 -2.1287296 2.453374 -0.76435363 -1.9579289 0.1912637 -4.3618917 4.263519 -2.817507 0.16645046 -0.46758097 11.399684 4.0071325 5.9405484 -7.8477707 -5.5407214 1.7663052 7.8278437 2.1531928 -4.937546 5.2524714 1.7722132 17.86982 -5.834439 0.99976593 0.770161 1.9282768 -0.12811348 -1.8187559 2.6682901 -3.1120183 -0.09987243 -0.57887745 7.841105 3.5321975 1.1221341 -7.6423573 -4.063699 -3.7551591 5.0088716 0.35277402 0.17388009 2.9014542 9.262034 -5.6848874 0.22879675 -8.623907 -1.5783762 8.069792 -5.1805077 -2.2939343 4.9247575 5.9228888 10.822747 8.149677 3.3629384 -10.147905 0.51744944 8.061631 -16.405302 9.784799 13.946185 2.515844 5.476303 11.104385 -4.572106 -10.188423 8.017533 9.182555 -1.6430032 2.633961 -0.76129067 11.448538 -0.12342541 -5.7299166 0.92242396 3.729914 7.658361 14.210441 -14.30886 -5.6273003 12.601944 -10.078367 1.4931141 7.2627926 -2.8405385 -8.403292 3.0707564 -5.6386337 2.8572311 6.222828 8.616065 14.241703 -4.700451 -9.852362 -0.6716816 -10.428541 -9.203276 6.9162817 -1.671554 13.035622 9.380561 -4.3258514 4.347875 1.2724127 5.415723 2.3146944 -1.4074655 -0.96853733 -2.3163052 13.657993 6.129582 -16.411463 -12.7093935 5.4358864 1.8265306 -6.868999 3.4387913 9.466024 5.783412 -3.0965068 2.3254106 3.3512578 8.940356 8.111784 8.310012 -2.0652132 -2.6465867 -4.271128 0.14763784 1.8686178 6.1896963 4.471395 1.5588311 -3.2730675 -3.9267612 3.9434123 5.374225 3.6365042 -4.5629935 2.750975 -0.6162598 1.5614991 3.5564837 -1.0092889 0.05964657 4.327051 -5.5708227 3.379232 -0.021508351 -7.184067 -3.5747867 3.2684908 -3.1944528 1.4319946 -0.16153271 -7.4036403 -0.70854294 -18.739965 1.0812554 -1.545181 -1.2466502 -6.9570813 6.1704235 -1.3027177 3.1878605 -3.1252298 -3.3068697 2.0170662 0.906314 6.7343946 3.3986533 -3.7264602 0.7765032 1.3335596 -7.7034225 -1.8275635 -1.8367387 2.7629724 0.59498304 3.6722088 -2.018459 -9.008122 7.8030195 9.707003 3.8189886 4.8058133 1.2876905 -2.2440507 -2.2305923 8.57987 -8.579478 -6.085571 -8.430134 0.3022749 -5.9142694 -3.853622 -0.18431856 1.0405813 -2.3819475 -2.6690874 -5.229001 9.251738 0.70203716 -4.787132 -4.408023 0.53046 4.5364604 9.952149 5.251706 -4.084387 -2.3993063 0.5971396 -3.768097 -9.923978 -4.0665293 -5.4594603 3.2416615 10.9942665 1.5449127 2.1685815 -1.2443018 7.6328845 3.1218524 9.1591425 1.0843256 11.529528 -3.8887084 3.8898213 -11.763746 3.0299108 -0.2738769 3.1497216 6.741714	(1R,2R)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol is an N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide in which both stereocentres have R configuration. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is an enantiomer of a (1S,2S)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol.
53239801	2.6228983 11.118533 2.061287 -2.3933744 3.8324234 -14.67898 -5.1291337 7.5396757 6.5033035 5.7379127 6.542109 -10.637314 -3.3982959 8.354063 4.1195235 -3.040609 2.9006245 -1.7316105 -18.622978 6.4995117 -8.50321 -7.6636014 -11.189384 -4.136919 -8.266979 1.0211781 -2.5290153 7.038239 -0.33829302 -9.224469 2.1548955 0.48957893 1.6529378 4.8183866 12.038846 0.7183786 0.4076907 8.57978 3.78502 -2.1552882 -7.6959047 2.414815 -2.2765574 -3.1145108 -6.932969 0.013975777 2.7738743 1.3294393 0.13991539 6.0143 9.717554 -2.676656 5.7021337 4.9385242 8.201858 -2.9081476 -0.93068993 -2.8897426 -5.905935 -5.196608 1.1910943 -5.20368 3.3827221 4.2906656 -4.496747 0.6541182 2.1068633 1.4540002 1.9266665 1.3209229 -0.01663515 1.2934453 -8.9897175 2.1499012 -1.2813879 0.8743371 -9.757937 7.668278 2.5659144 3.994303 -2.6285334 -5.073921 0.12015878 5.0300207 0.17505166 0.4079333 8.349196 3.2200248 6.844771 -6.796943 -1.8758692 -2.107069 2.2239423 -0.6463016 -3.6542108 -0.2929403 6.750043 -0.817627 1.0731316 -1.9700104 3.1434107 0.8261876 -8.587174 0.4952745 1.9960264 -1.1767163 4.155165 -2.1929066 2.0813432 9.258773 -6.7011704 -0.14486039 -3.5555606 -3.1075234 10.859317 -1.3069824 -0.033624336 1.7949376 10.5806055 5.877686 10.518947 -2.1335738 -14.602097 -0.5611002 7.9276524 -11.465213 17.27076 7.47226 -1.5775354 9.293191 4.0745792 2.2391036 -10.294176 11.358168 16.518997 3.124804 4.790799 -1.3929805 12.683655 10.471639 0.6044324 -2.4426303 2.1594813 6.160296 14.122553 -7.6393723 -3.4890292 14.110747 -11.941696 1.621353 8.988605 1.0715294 -14.6224785 -0.6563661 -2.2169528 2.7148242 11.750364 9.377225 11.729153 -5.5854445 -6.5554705 -0.48419666 -11.899627 -4.62607 3.2311702 -8.22093 19.88238 5.906624 -6.471908 -0.53434616 4.4578457 2.1433043 8.987858 -4.4173603 1.6442415 -1.694804 7.312489 1.9623967 3.8070984 0.94531417 -2.0158212 0.41498065 -2.299755 -4.1048746 7.6498814 -2.3351355 -1.5521566 -2.136145 -0.36066005 -3.7052925 10.779781 2.867456 0.44892815 -0.314008 -3.8224351 1.3295954 -0.8895688 -3.5304754 -1.6218214 -0.9965216 -1.0048412 -4.765566 5.2929387 9.334016 3.4071245 2.7516546 1.7219591 -4.5214605 6.416527 8.157614 0.98549354 2.2130206 -0.27453676 5.5934563 -1.1979187 7.690509 1.3057271 4.157674 3.7922707 -2.7795844 -1.1856378 -11.313403 -5.358045 3.0542543 -7.297373 -6.25844 -2.2107213 -3.651178 2.798268 -4.0050964 0.19625942 6.1261897 -0.52880114 -1.8003215 -0.69144964 2.40478 9.407309 -1.592498 -2.9518201 -3.4040122 1.4109058 -4.7648563 -3.6207948 -1.1280144 5.4555416 -0.92452455 1.8233354 -3.6907818 -1.6390582 -2.8378916 5.2922006 4.621426 2.7019663 -0.926448 1.6245873 7.140856 -1.0558492 -11.818643 -4.043465 -3.1112828 -3.242232 -3.4663658 0.31788227 1.918202 1.9158806 -2.4646335 0.6028198 2.4466677 1.4738817 0.19842644 0.704947 3.8236861 6.0270953 -0.98748404 13.151354 2.890818 2.6927457 -6.468416 0.63543975 3.1395395 2.3969803 -5.1145954 -1.7977608 0.027702987 4.5665593 -7.163546 0.12126289 -7.0544395 2.795879 -3.8361878 6.129439 -0.27235237 8.469393 -4.4872885 2.5893455 -7.804357 -2.400521 1.788504 0.18832783 3.7177293	Propanoyl-AMP(1-) is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of propanoyl-AMP; major species at pH 7.3 It derives from an adenosine 5'-monophosphate and a propionic acid. It is a conjugate base of a propanoyl-AMP.
52927246	6.3845105 15.279612 5.4359937 -12.93795 2.25987 -13.144731 -6.82766 10.304667 -8.927211 8.539502 15.727796 -13.758526 3.4771767 -3.9712658 -1.848217 -7.0788636 1.9084091 11.460233 -22.00576 2.410501 -9.899189 -6.6492305 -0.38918972 -22.232357 -8.286181 11.401936 1.0184212 18.295187 -11.730566 -12.149464 1.7975626 -9.757401 -5.223985 11.189448 18.198957 11.865411 -6.7107472 25.585173 -3.3144462 10.545554 -4.4889126 -14.296941 -3.9125757 -8.370024 -19.995792 1.2203848 -2.6120143 7.2301083 -2.6320043 12.496738 16.778408 8.059914 12.208902 10.7745495 10.713803 -13.976625 2.1319187 -1.1979841 -2.3506117 -8.493375 -2.2741237 -21.230541 4.290412 25.943829 8.524507 1.6478188 2.3642268 -3.8838716 10.784698 -4.485116 1.096384 -0.2165837 -11.897863 10.997841 -4.648606 3.0358775 -6.750177 14.626199 4.8625154 5.5147653 -12.348063 -2.8676467 1.4072409 13.759894 3.8273146 -1.1039032 8.464367 8.046204 25.36742 -13.789889 4.117239 9.079991 12.345661 -3.0295515 -1.2390448 -0.7917087 6.2599697 -1.5192643 11.253675 11.581553 12.497601 8.48822 -11.403519 -3.1608484 -17.355888 7.616105 2.5830626 1.484301 6.8487816 18.30488 -9.410206 5.6453485 -17.986881 -4.1458807 3.8071637 1.2350558 -8.730677 8.227672 12.937149 16.063501 23.839079 5.870168 -12.473439 -1.2110002 11.082978 -31.106424 18.11713 24.414766 -0.1784863 16.880737 21.413977 -11.360259 -10.472695 10.731364 18.565105 -5.4094424 8.211611 5.808993 27.755602 4.09667 -12.187977 0.29063013 0.034427717 9.6199465 24.059013 -31.157848 -7.7988677 24.010818 -18.123795 3.237632 6.882753 0.85992247 -17.697334 4.8436813 -8.914695 7.979746 12.451692 23.22378 31.301239 -4.767301 -22.221626 4.818675 -12.298659 -13.518226 15.995489 0.23542398 15.625932 17.356874 -11.981165 14.302519 9.685371 18.036049 -0.87407094 1.7019798 -5.6273685 -1.0591196 29.333416 10.833916 -19.552929 -21.386292 1.0496554 2.7672436 -10.501568 2.905347 14.5759535 8.211326 -2.5139139 1.007123 10.355727 14.729748 4.7737823 26.430616 -2.3138075 -2.0383947 0.36585844 4.427885 6.5049334 11.736049 7.1179924 3.5472775 -12.9015255 -1.4639374 8.335865 8.226331 6.442181 -11.301486 1.094988 -1.4215598 1.9403409 3.895973 -7.553306 -0.97255987 9.292706 -16.670025 -0.43130338 -0.98166895 -9.706257 -4.0712953 20.92781 -7.1194453 -8.077686 12.468219 -10.693783 11.297153 -35.340122 3.7907307 -12.291343 2.220881 -11.249138 12.20284 4.8069425 6.677878 -9.329776 -11.279793 3.3394718 0.6873381 24.628716 -1.3955925 -12.579178 -2.8161523 -1.2623814 -3.8367999 6.77477 -6.8874474 8.6758175 6.0722322 1.0019909 -4.1269526 -6.1433344 17.123487 13.295496 -0.17998275 -1.7624006 1.7054815 4.790753 -6.3577743 12.89025 -16.158792 -13.207822 -6.5741453 5.037489 -11.546382 -0.79304415 -9.0279455 12.596173 -0.8520885 3.6803517 -10.521307 15.341286 -8.557156 -8.650225 -4.789536 2.8203797 1.5362477 5.970244 26.598768 -7.5835304 -11.502899 14.565224 -6.23883 -8.11104 -0.25180626 -7.998219 -2.7417037 18.087158 7.2620473 3.9957166 -6.3976593 13.337443 9.544841 15.62072 2.5060363 14.364879 -3.7496462 9.02582 -13.509099 5.9328256 0.3538636 7.4926395 10.683776	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
6993205	4.846902 7.7342954 -1.8972667 -1.0097705 0.2528777 -6.0241213 -1.4659507 6.6169047 5.533897 1.7513651 5.115031 -6.0476227 -1.3858603 9.642752 -0.18628113 -3.0488994 3.7736135 0.307151 -11.744876 5.787313 -5.3225503 -6.4647446 -7.3068585 -2.5893 -5.734008 -0.07041076 -0.89545023 6.8096566 -2.1368444 -6.2357655 -0.3176267 -0.026364356 2.5113702 4.280079 7.228022 2.6953392 2.025683 4.638016 -2.8659582 -1.4410408 -2.3152728 2.6979616 2.118733 -3.4648976 -3.9778428 1.5078615 3.6188428 -0.71298695 0.60537547 -0.14940678 6.9545903 -3.0805292 3.0089388 4.0298133 3.2036955 -3.1314647 -0.9272763 -4.1999373 -5.094958 -1.1774786 1.5827379 -1.3173218 1.7457708 3.4250388 -1.8883805 1.3999989 0.70434034 3.362669 3.0019884 -1.3793408 0.8244239 1.5235721 -4.4521275 0.031937063 -0.6007552 -1.6482697 -5.7982802 5.22779 4.636154 3.3879347 -2.483362 -6.003249 2.1816826 2.4579787 -2.189633 -2.187696 6.7226706 2.309274 5.932101 -4.9737806 -2.0131056 0.56640714 1.1617283 0.17018119 -4.1778812 2.8683476 3.756539 -0.8409004 0.60582834 0.12326658 0.16907759 -1.2951536 -7.9819756 -0.7645578 3.1984622 -0.8204791 1.2772999 -4.1104994 0.5758257 6.3452616 -4.7781453 -1.4738605 0.17750442 -0.035685778 7.762132 -1.241591 0.8992598 -2.1870635 5.1426797 3.9811034 6.229042 -0.4963858 -10.7189865 -2.2495198 5.1584163 -8.005646 9.374378 4.024623 0.8842813 6.5006566 4.4886084 0.59127474 -8.856372 6.0134773 10.888333 1.7740533 8.333785 1.5489844 6.726324 8.154551 1.7346151 -2.2554395 -0.749366 4.322349 9.07353 -3.275495 -1.3958029 10.242932 -4.990143 0.22888637 4.69341 1.7172244 -11.782518 -2.0288284 -0.56680787 1.3771589 7.1999693 5.4143124 4.0277843 -3.4922938 -4.5125866 0.45423973 -11.369883 -2.590401 1.1862382 -6.915139 10.292853 3.44027 -5.8925667 -2.0457907 1.9684715 1.5876282 6.082627 -3.7172945 -0.3409196 -2.8549247 5.670643 4.101853 4.539926 3.0629685 -1.039661 2.09354 -2.4173503 -1.4443061 3.246458 -3.0572617 -0.34787214 -0.19783223 1.1330187 -0.9028847 4.8283014 3.9079595 0.6000537 -1.0270171 -4.0850544 2.3597114 0.38542685 -3.1021953 -3.2948558 0.7355712 -2.464879 -4.943089 3.3074834 5.7083235 3.5952356 3.8686254 1.4575702 -3.1027524 3.8765912 4.916732 2.1514907 1.0418134 -1.5042232 2.645971 -0.45166442 1.3715496 1.4067867 2.294135 0.79707736 -1.7880386 -1.44398 -6.922792 -4.272748 0.36945957 -4.208712 -6.0892305 -0.812179 -3.6981695 -0.21891692 -3.3179529 -1.125207 3.694022 1.3922771 1.3184102 -2.5387762 -1.1282935 4.8007865 -0.1439144 0.3781185 -2.0628688 1.8157647 -5.9655666 -4.4884853 -1.7060169 3.0470364 -1.0072094 2.7935734 0.7326671 -1.146568 -0.42437118 3.7549329 3.366487 2.2699134 0.8005958 -1.4958707 4.0211244 0.95704347 -7.4250875 -1.958798 -1.6517788 -0.958117 -0.32099426 -2.8143308 1.2168843 -1.9719 -2.062408 -0.4444702 -1.2462898 0.6662401 0.12591028 1.876404 1.5963621 2.3960168 -1.61111 7.135535 1.0143394 2.5512984 -4.840699 -0.4600797 0.017334213 -0.6457793 -5.7309904 -4.2020693 1.2886447 2.9421782 -6.425403 -2.536327 -2.489684 4.0346003 0.52378994 0.62674177 -1.4924587 8.788672 -4.329539 0.5030838 -5.2015285 -2.8439317 0.6774858 0.13339171 4.1318626	DdTMP(2-) is a 2',3'-dideoxyribonucleoside monophosphate oxoanion obtained from 2',3'-dideoxythymidine phosphate by deprotonation of the phosphate OH groups; major species at pH 7.3
9839519	-1.1096607 4.6755724 -0.126333 -5.083495 -1.5394892 -6.0329065 -5.1666865 1.612071 -3.2280595 2.9609618 6.202754 -6.498095 2.6615615 5.7573404 2.9710324 -1.7361027 3.1049206 2.524629 -9.811026 3.5686388 -3.179286 -2.3773043 0.5856812 -7.833644 -3.0032446 1.1206796 0.45756876 10.511763 -4.114843 -3.342871 1.2971026 -3.4181466 0.29701144 4.615564 5.325348 4.7662168 -0.23295298 4.1623883 -1.0280781 1.8044742 -0.27898103 -0.36091685 -0.34175906 -4.7860055 -3.7287292 -3.4308734 3.6564305 -1.2110004 0.21853365 5.2921724 6.829914 0.72358966 3.9525115 3.9532294 0.7715805 -1.6945324 -1.5522069 -2.4123292 -1.6591827 -2.7883267 -3.279261 -5.5083594 -1.6015224 7.402305 0.7872506 -0.3552272 1.7097707 0.8068661 2.4427345 -0.027032867 1.4902331 1.9072932 -4.094154 2.1252773 -2.881634 -1.3036121 -6.2667503 7.8259263 4.651198 5.5110555 -2.2363193 -1.4672408 0.3392136 2.7488403 1.581613 -1.5790308 -0.8645519 -0.5769187 10.836311 -4.9793715 -1.2475964 -1.4617679 3.2922688 0.28885865 1.1886274 1.5558884 1.7657799 0.8152461 -1.0670851 1.2827983 2.2628043 -3.131958 -4.727971 -2.5089428 -1.6218724 2.5626574 -0.74399304 -3.793885 1.9895829 4.0549483 -4.049731 -1.9891974 -8.0802555 -1.930216 2.5821657 -1.1810868 -0.18699588 2.327203 2.1346526 6.051054 6.2548466 0.72613084 -2.1184978 0.41255817 5.9555454 -11.412155 6.9673448 8.11132 -1.9791831 3.7931612 7.179512 -2.1723115 -5.8735623 1.6242911 6.1902294 1.4465641 -0.5286966 0.5134376 7.9855194 3.4108317 -4.2670264 0.18482095 -1.7103511 3.0392346 8.022691 -12.34108 -2.5609 3.639113 -6.7417583 1.5538021 3.6160586 -3.118748 -10.417427 3.0112596 -2.2393537 2.1148987 3.5527275 5.0685925 6.741616 -5.275958 -7.0879354 2.2073348 -1.7418199 -5.0410795 5.715319 -1.3488469 7.700078 6.264803 -3.6770735 0.9333043 1.5483806 4.993987 1.926939 1.072497 0.0122783035 -2.4095266 7.1484647 3.53288 -7.586998 -4.2073436 4.036312 -0.08851019 -5.806341 -0.7988742 5.1832542 0.7439668 -4.4762945 2.561703 1.035929 4.8700366 3.418257 4.59917 1.2075813 -2.5515618 -0.8362184 -0.1613428 3.6487386 1.3543754 2.4286435 0.54855263 -1.2434084 -2.68392 2.2585711 3.1594775 0.20973827 -2.0226064 0.19680333 -0.9739123 4.1071324 1.5648348 -2.3732786 2.2536004 2.3370237 -4.2910385 1.9667943 0.11565276 -2.5431023 0.9447391 3.8411758 -1.7183483 0.92004097 -1.2567884 -5.6164846 2.1148775 -10.679882 1.5955764 1.3857527 0.58532524 -3.0983815 0.6526833 3.687763 6.2965484 -1.2624862 -4.8583064 0.660251 0.6311589 3.414101 -1.0143921 -2.413107 -2.3588445 -1.3753121 -1.2587794 0.8054756 -1.5092435 1.5316315 0.17172825 0.7943442 -0.73440534 -3.0100064 3.8560143 3.0419095 2.5823853 1.5940909 0.222705 -0.8100141 -2.5097828 4.074724 -4.360694 -1.8422216 -3.1024697 0.95790124 -4.2465982 -4.199157 0.14811407 -0.90686536 1.2564639 0.30990314 -0.011785816 2.0451143 0.7193681 -0.883505 -3.205847 0.8120759 5.3612103 5.7574825 2.4394507 1.8396086 2.363395 3.9421399 -1.8090073 -7.96185 -1.0641372 -5.0440974 4.0282435 6.875501 0.7889881 2.4049768 -1.6695092 6.016645 2.770348 4.0492854 2.4784803 6.3701954 -2.673024 2.3063722 -3.9138365 1.5985096 -0.8129877 1.145903 3.7966673	Capsiate is a carboxylic ester obtained by formal condensation of the carboxy group of (6E)-8-methylnon-6-enoic acid with the benzylic hydroxy group of vanillyl alcohol. A non-pungent analogue of capsaicin with a similar biological profile. It has a role as a plant metabolite, a hypoglycemic agent, an anti-allergic agent, an antioxidant, an angiogenesis inhibitor, an anti-inflammatory agent and a capsaicin receptor agonist. It is a carboxylic ester, a monomethoxybenzene and a member of phenols. It derives from a vanillyl alcohol.
70680305	5.5858564 21.761599 3.4665675 -9.479568 7.196753 -27.533775 -2.5583143 17.132732 3.9537284 13.549905 15.190998 -19.48146 -2.3015153 8.3623905 4.7727933 -8.898245 5.60773 -0.4618052 -36.689972 14.88064 -23.287258 -19.800842 -19.444548 -21.362257 -17.65237 8.963528 5.0016656 21.829828 -9.385399 -15.732122 1.1856958 -2.0644937 1.7425208 18.685621 22.492422 10.502897 1.4133545 23.304329 -2.464195 5.8583736 -13.291623 -1.9946983 -6.0470324 -8.743838 -24.434706 -1.0256947 6.4526362 2.0252712 -1.6473341 14.4578905 22.517208 1.2266939 13.870659 12.672406 19.99358 -7.9224815 4.598737 -0.55458164 -8.126271 -15.449598 3.3885665 -18.116673 14.22773 22.400393 -3.577848 -0.52209795 6.991979 2.0929441 5.5258336 3.3743567 0.2063523 8.969799 -23.954214 11.699577 -2.3103127 2.996246 -18.671755 12.21566 6.6299977 8.639219 -12.1338 -9.110275 -0.9754648 12.001596 3.6039608 -4.979565 14.783531 7.736106 22.536957 -12.150797 -4.761498 -0.092671275 8.654284 3.083451 -5.74729 0.61177325 13.454195 -2.0876055 6.636981 6.326828 12.569971 10.775282 -14.040743 -3.1518826 -3.1621532 -1.01551 -0.037346266 2.279311 7.646929 25.546488 -20.245832 -3.7033858 -16.096148 -2.83986 14.065523 -4.2446413 -3.0914667 4.5436773 15.031842 17.77402 20.750538 1.8080615 -28.532349 0.14868414 11.048589 -26.347982 31.953619 20.484911 -5.080459 21.476542 19.39487 -1.8155066 -20.399006 20.999605 28.77656 -2.389455 8.222113 2.3622963 33.58941 14.884749 -5.7980614 -5.837594 3.9076176 19.250635 31.771046 -29.530176 -8.677637 29.469076 -27.210787 4.5917096 17.044615 -0.96142983 -27.622616 6.8690815 -9.266112 6.298972 22.183083 25.107729 29.04254 -12.226482 -17.184431 1.8920709 -24.16442 -13.676366 10.499625 -10.7333 33.634476 14.553351 -16.907093 -0.14778024 6.940115 16.455479 11.95869 -6.034077 -0.23494042 -7.8361635 29.661463 12.753774 -9.022427 -11.856769 2.8284755 -2.519114 -8.861015 -0.8395473 18.81789 4.2749176 -3.3154216 -2.8953724 5.8979807 3.7573583 17.39979 17.439558 1.6414331 -6.079377 -4.867866 7.8961616 3.2481349 -0.26447076 -0.50923544 -1.4660758 -10.280074 -10.457893 13.870374 18.008287 4.0360203 -0.24939273 3.2715774 -3.8926742 12.865387 13.699718 4.483314 3.424238 0.8058004 0.3583873 -0.27674296 12.152664 -8.9470005 8.546075 15.935533 -3.5264928 -5.376642 -6.9720945 -9.179063 9.991722 -24.915491 -9.491702 -8.340934 3.5692694 -2.1239886 2.561909 0.22727376 14.113761 -10.090752 -7.596338 1.4106414 1.0970346 22.024744 -3.5105093 -5.4007506 -5.2781563 4.4752645 0.09358567 0.6746938 -6.6092715 15.307533 -0.30372888 0.7890794 -10.394049 -6.3356805 0.6145375 17.299501 8.288797 4.665239 3.074579 -3.26757 6.6891065 7.126075 -23.025074 -7.8339853 -2.1854455 -2.528887 -11.683895 -4.5284925 -3.4710934 9.082924 -2.5376196 9.517762 0.23541987 12.003797 -8.113066 -1.352627 3.1194851 11.4593 -1.5704515 24.415459 9.838482 -4.4382195 -14.553032 2.4484072 -0.27935567 -2.1370387 -6.2404346 -8.929296 0.84574014 16.835192 -8.851008 -0.55382717 -5.9414816 11.855569 -3.8901982 17.543577 -3.0862918 18.173115 -8.392256 1.9938259 -23.252277 -0.9905232 8.143911 8.071127 9.882421	3-hydroxyisopentadecanoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisopentadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisopentadecanoyl-CoA(4-).
5312	-0.61808944 0.8596343 -0.227434 -2.3926032 -1.7335606 -3.3930802 0.35958487 2.4311447 -0.6004791 1.7600558 1.002598 -2.650819 0.57761353 -2.0423193 -0.51075923 -2.3595617 1.897013 -0.18122904 -3.7648857 1.0304403 -1.0784904 -4.17188 -1.2464261 -4.24515 -0.44643772 1.1102384 1.910338 3.6374702 -1.8571427 -3.9201093 -1.5877259 -2.5684714 0.91085184 2.743579 0.7543189 3.0180104 -0.46112815 4.4562807 0.7965472 4.3394957 -1.2545556 0.71877766 0.48890382 -1.2257907 -4.18895 0.88694906 -0.17280409 0.91668934 -1.1286296 2.6988478 2.6268575 0.65155154 1.7865384 3.4250677 2.1010203 0.08627792 0.22330734 -0.92999655 0.68106174 -0.93439233 0.21361211 -2.7730176 1.173023 2.650502 -2.5552378 0.91455567 1.8423111 0.40145472 2.2882314 0.7039618 2.3776636 2.7578316 -3.298255 0.6877365 -1.3000481 -1.6070349 -3.3701181 0.65819883 1.3097732 1.7475178 -2.405778 -3.013268 -1.0338924 2.201105 2.328629 -1.501204 -1.0155368 1.8228092 2.2172232 -1.0089645 -0.7335365 2.1586313 1.5535902 2.943963 -0.7667581 0.17067795 1.6820344 -1.4586666 -0.73248374 -0.72307277 1.1994604 -0.8236443 -2.772989 -2.5737624 -2.6986961 0.1276439 -1.915665 -1.5120776 0.81466347 2.6883972 -1.0822375 -0.13820162 -4.316498 -0.11242704 -0.16739264 -0.1359224 1.0720031 2.4358764 -0.028106045 3.3238397 1.6705401 0.24036744 -0.8346977 -1.5629456 0.49197584 -3.52661 3.9832873 3.5127254 -0.56922936 2.194541 3.4138918 -0.47677177 -3.7310154 2.661216 3.2665746 0.19400485 -0.31785604 0.8880403 7.975771 2.2734392 -1.4064416 -0.123975046 -1.2669475 3.6210318 3.8860304 -6.821546 -1.6379424 2.4303756 -2.17252 1.1928794 0.3008792 -0.29058206 -4.298397 0.6485846 -0.010747865 0.6772937 3.6436334 2.8587482 5.346215 -1.9536171 -6.440019 1.1163038 -0.74234504 -3.1189256 0.76136476 -2.4175882 3.6429813 3.2993352 -3.6413853 1.8462919 0.9413574 2.6396708 1.9077556 1.5770359 -0.69254875 -0.43527412 5.7463655 4.0433655 -2.7274902 -3.5015519 2.51951 -1.3581299 -4.150242 1.4283018 2.7402592 1.7159485 -3.8359346 1.3448918 0.04155121 2.1533365 3.4974391 4.0169506 1.6131352 -1.1074042 -1.3469292 0.045287 3.2370546 2.440271 1.0845265 -0.49028757 -4.46058 -0.67499876 1.2881083 2.8681822 -0.9721669 -1.8396447 1.4071171 0.9869081 1.1862488 1.8768674 0.02265139 0.3712432 1.0994201 -2.8639767 2.9239156 -0.34859365 -3.0507014 -2.565828 3.1596193 0.29690304 -0.47184908 5.101373 -3.770126 3.0892913 -4.975607 1.8448926 -0.8198283 3.4411762 -2.677312 1.0658433 1.3942358 0.8991622 -3.3713686 -2.7835085 0.6315712 1.115058 2.8871984 -0.7270751 -2.8643813 -1.1183484 0.78538007 1.2702959 -0.9429651 -0.18434581 0.5973552 -2.3711743 0.32800505 0.34853092 -2.2801461 0.5991936 3.926126 0.7847352 -1.6689618 0.006417565 -0.78231496 -0.7802007 3.4940484 -1.1015543 -0.65296865 -2.3052545 0.9039621 -4.8051205 0.068190336 -0.7384239 0.19383776 1.4035345 0.9856918 -0.7236552 1.7063581 -2.8328452 -1.9509848 0.36464754 3.5988746 3.7002707 1.1276162 1.8596972 -2.2276034 -1.0745258 -1.0982529 -0.67088264 -4.0455294 2.2853243 1.1119454 -1.4002463 1.5559738 -0.61422145 1.1869229 -0.66608465 3.2223523 -0.020054087 5.1652927 -0.46483803 2.0981352 -1.1088557 0.08081742 -3.7433887 2.0777261 -0.07914589 3.055873 2.9219458	4,6-dioxoheptanoic acid is a dioxo monocarboxylic acid that is heptanoic acid in which oxo groups replace the hydrogens at positions 4 and 6. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has a role as a human metabolite. It is a beta-diketone and a dioxo monocarboxylic acid.
44587217	4.1559916 5.461043 -4.279838 -2.6038234 -4.291503 -3.984226 -4.855587 0.8342849 -1.3367704 9.618063 9.243484 -7.3796654 -0.278552 11.2399235 3.5737584 -0.7812915 9.456663 -3.3363905 -11.793831 6.738682 -7.971657 -10.06846 -8.388709 -1.1378379 -9.531897 2.2763305 1.3326298 15.825749 0.82000244 -9.901753 2.5776403 2.080796 -3.04582 8.200321 13.363971 2.053003 -1.0620451 5.0429716 -4.689695 0.6964223 -4.8596807 1.4525561 11.234594 -1.565937 -1.7483016 -2.0738344 5.648206 -4.299526 -1.7989162 5.201832 7.5512834 -5.341498 6.9091644 -1.5673953 2.4765055 7.122381 0.7950257 4.780393 -2.6321983 -0.052961454 4.3893476 -5.3938293 -1.365502 11.683756 -6.5618443 0.27421385 3.955343 4.4908166 2.6185353 -4.253982 -5.731818 2.7950788 -6.554906 -0.74707097 2.4456186 -5.1682334 -2.7674713 8.984911 5.537694 6.95684 -4.42414 -1.8003272 -0.15976235 7.6693487 3.850001 -7.054455 4.359502 -5.0984874 11.070155 -4.9435077 2.6781898 -1.3877214 -3.0933812 2.6752603 -2.8156004 4.9022985 -1.1393455 1.2437172 -2.988356 -2.2457552 0.6362165 -10.455293 -7.5062175 1.6288314 5.6365733 4.0671434 -7.366029 -8.208257 -5.936673 6.144258 -10.889613 1.557268 1.5615569 -1.7730718 5.4130077 -4.565176 0.28533834 1.4148508 3.9161751 8.510244 3.9058135 2.2729924 -2.4962993 -2.5672739 6.941285 -12.291746 11.0759945 4.634534 -4.7848597 7.2620687 6.7258444 0.4663365 -11.521059 3.273132 6.9216266 2.2599216 5.471635 0.94032156 8.013624 7.2436457 -5.603222 1.2645065 -0.45090738 4.7544804 1.1901565 -5.369704 -4.3141184 5.8120356 -6.5035324 -1.1268835 -2.2171104 -3.4039993 -8.363635 4.3360524 5.0917563 -5.0839105 4.838 1.9599545 5.1416764 -5.550636 -6.143228 3.167202 -7.395176 -2.797893 -9.045766 -3.2304287 9.28289 4.471165 -4.313051 -3.5357141 -1.0980994 4.43022 2.6789236 2.0642576 -2.207323 -4.844184 0.31619954 7.2752 -4.050109 1.201472 -1.0784626 5.3651614 -6.639176 -0.57872456 4.741334 -1.0654541 -3.6116755 1.5736324 1.8908356 1.8572212 7.3852687 6.920037 5.5660844 -5.6122217 3.272477 0.70459527 6.1888947 -0.50789136 2.7659984 5.0927305 4.291464 -1.5448623 6.320586 6.894787 4.2926006 6.174247 3.5245643 0.02162379 2.249736 5.3936214 0.102168046 0.32522303 -2.798723 -5.599954 2.7564595 3.3061216 1.7250305 -1.6188651 -2.2073538 1.2342067 4.365258 -6.147077 -4.5963907 0.4066466 1.9115449 -5.818692 -2.4340756 -0.15428922 -1.6684797 5.9824243 -1.3114574 0.48290613 4.3696747 -1.3056697 3.1340387 3.264749 0.5077053 -0.59817517 0.39714375 -8.022514 -6.342082 -1.3799167 -2.754419 1.292887 -5.952383 0.21171857 -1.424105 5.65491 -4.0050197 -4.1627283 3.8535023 1.2708935 0.43215916 5.2430377 -0.9641045 6.7219043 6.935865 -4.4352474 2.3223307 1.8693074 -5.0690393 1.6414682 -6.3321295 -1.1860929 -5.5973024 -2.4142756 3.658853 -1.2732561 6.8475337 1.7820003 -2.1535616 -3.5677626 -4.1901975 7.679331 7.83653 -4.7501545 -0.47699967 2.0293062 0.3871178 -8.0401 -13.064165 -3.7338572 -0.10138198 4.239035 1.4125183 -7.1861653 -9.538767 -1.3231739 10.142157 5.5664325 3.0864954 -1.7743199 11.858329 -0.64560187 -3.842779 -11.51965 1.4806744 -0.39822483 2.7114692 5.014293	Hookerianamide H is a steroid alkaloid that is 5alpha-pregn-2-ene-4-one substituted by a N-formylamino group at position 3 and a N,N-dimethylamino group at position 20. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antiplasmodial drug. It is a steroid alkaloid, a member of formamides and an enone. It derives from a hydride of a 5alpha-pregnane.
123131571	-0.7815624 1.743615 0.31768155 -2.7999713 1.8726126 -5.0453424 0.28053078 2.4234986 -4.8070745 4.125355 2.3796055 -6.363904 1.1335006 -1.0562185 0.9459472 -1.4665059 -0.48409477 0.25896534 -7.035799 2.170622 -5.5709267 -3.7736948 -2.0844839 -9.342981 -1.6025283 7.0270576 0.29587954 6.239854 -2.5658014 -5.5948997 -1.3949803 -1.6871111 -0.5746202 6.4565425 4.901233 3.4043496 -5.8212786 8.841826 0.3433317 6.467823 -1.7479533 -5.3220024 -0.61894834 0.5778123 -5.841846 0.7108032 -0.3541422 1.0051405 -1.3377692 4.549453 3.4983752 0.8186936 3.5238721 4.17952 5.401395 -2.578703 1.7470031 0.91369075 0.019939885 -2.2210023 -3.2109616 -6.7329535 2.992182 8.805297 -0.20050666 0.7204692 0.20650125 0.15184897 -0.5000557 -0.64793783 0.91631544 0.9473022 -4.9100413 2.4913392 -2.2499275 -1.4322597 -1.2992462 0.5260437 1.1372005 0.3538878 -4.9184422 0.01449877 -0.9677631 4.926203 2.247062 -1.9147625 1.0266598 3.406021 5.1310954 -0.93592876 0.98837256 3.9802928 2.0279565 1.1989087 -0.82218546 -0.5548146 -1.0234779 -1.6003667 2.9521785 3.636093 2.7252827 2.6658213 -2.4898934 -0.47267655 -3.1651046 1.5030599 -0.651476 3.120237 0.5815541 6.75333 -3.7938993 1.1697862 -5.9542136 -1.0958449 -1.443367 -2.1932502 0.3692654 3.2900221 3.1792715 6.3812666 4.996853 3.476303 -3.7729945 -1.285993 1.9163789 -7.2719493 6.5909443 5.5778623 -1.3056822 3.048796 7.839051 -2.9823804 -4.27645 4.9363337 3.712372 -0.8075716 0.9248051 0.8908246 9.335278 -0.78134394 -4.9595275 0.45873958 1.268406 4.630242 7.3223543 -7.580824 -2.2422097 5.528989 -5.217477 1.227881 0.45051298 -1.1674794 -4.8076515 2.9669204 -2.509436 -0.38241535 4.3774633 4.6745677 7.7506022 -1.0777485 -6.8957477 1.9126676 -3.7932968 -4.6438255 3.0432258 -0.89495564 5.5630817 7.4598446 -2.922858 3.3380625 0.4013889 4.0419555 -0.1957292 1.8596148 -0.3574213 -2.801764 9.865809 4.701637 -8.740127 -8.06259 2.943621 -1.0571293 -3.7775393 0.7462872 5.469116 2.7956228 -3.883631 0.20480219 3.8234046 4.7530746 4.423588 7.2530913 -0.48076743 -2.0202475 -1.3978623 1.4826975 0.99651134 3.1402097 3.3544893 -0.5603808 -4.1921477 -2.1178348 2.4001868 3.055292 -0.6030775 -4.8315744 1.9866885 0.97874343 0.81074727 0.8107068 -2.082595 2.0082817 3.6091807 -3.8296082 4.182033 0.5700856 -6.1186614 0.2949758 5.303663 -2.174699 -2.3966327 2.6924171 -3.112394 4.0163193 -11.8897 0.21979807 -2.2732096 1.1017768 -3.325031 4.026339 1.1469702 2.581629 -5.1242146 -2.6022081 1.0202315 1.7802898 4.9437084 -0.3878099 -1.3722157 0.650108 -0.19966455 0.8413231 2.1355855 -1.4875724 0.4630436 -0.8102722 2.559835 -2.786418 -4.0214753 2.6717281 4.8141966 -0.63526964 -1.4434377 4.2797775 -0.425254 -1.4776379 5.0247407 -5.978365 -2.7030864 -0.6492742 2.0576918 -3.9179342 -1.6749737 -3.751477 2.6780097 1.4110235 5.1734185 -3.004866 6.864592 -1.223506 -3.0797536 -1.836899 3.2404342 3.607794 3.9184318 3.3960874 -2.655302 -2.927374 2.0439215 -5.000668 -4.380681 -2.2576292 -1.5711668 -0.35104012 5.537289 1.7088892 1.7574096 -0.008858807 4.129393 3.173846 7.0538015 0.13981056 2.9157197 -1.8213935 0.12004019 -4.813484 2.8100014 1.3358549 6.0134487 1.3288605	N,N-dihydroxy-L-hexahomomethionine is an N,N-dihydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxyhexahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-hexahomomethioninate.
138701	3.107385 0.54550076 -0.71912634 -0.9113226 -2.8380103 1.140029 0.113550104 -0.4532376 0.94393045 2.414208 4.4947376 -2.6321127 -1.3222797 3.8586292 1.2609814 0.05029957 6.138133 -0.85142416 -2.7389 1.680439 -0.67032707 -4.54413 -3.0826128 1.1231952 -2.7981548 0.9163344 -0.2060464 5.305308 -0.14748578 -3.4311085 1.1327738 0.6686561 -1.2712517 2.6683755 4.491284 -0.7204273 -0.8458729 1.8150818 -1.561585 -0.77228814 -2.3295722 2.3915343 6.181065 -1.9610687 -1.0289936 0.32386428 -0.0011048764 -0.45941317 -1.1017036 1.2382478 2.2042437 -3.144618 0.938408 0.19877562 0.14271528 4.801383 -0.51375955 3.6924927 -1.0161595 -0.16793765 3.4709089 -1.9190145 -1.042103 6.775348 -2.4943001 -1.7900074 1.202379 1.8970311 -0.15233535 -1.9653046 -3.1952152 -0.14333758 -3.4657202 -0.8512794 2.5051239 -1.091911 0.74379337 4.064048 1.8453885 2.1861095 -1.6410472 -0.23440577 -0.51870906 4.448991 0.92529196 -2.3134165 0.45983922 -3.5786564 4.3137817 -1.7458822 2.997227 -0.55133283 -2.31799 0.4866982 -0.4878508 3.2219522 -0.42120963 1.0904155 -3.1429143 -1.5144696 1.0308588 -4.7518167 -1.7271206 0.6237493 2.516179 2.8704302 -2.9305458 -4.1298695 -2.066516 4.269511 -3.3758066 3.2208793 1.5935645 -1.0670309 2.902419 -2.303626 0.08745459 -1.5029913 2.1693814 4.049125 0.20172463 2.2365887 -1.0308658 -0.05850436 3.7885566 -4.3079977 2.99807 0.7529546 -0.68662804 3.5714622 0.28422096 0.058155842 -4.1763496 0.8420136 2.9142282 1.1182673 1.9100413 1.1437534 3.6901078 2.8081658 -1.9059596 0.10675335 0.6081717 1.6294743 -0.102569394 -2.215412 -4.41006 2.6950552 -0.6784368 -0.73575604 -3.1321948 -0.46553057 -2.577869 0.84857404 1.9416287 -1.2098578 0.6246812 1.8830526 2.360537 -2.1416042 -1.2508676 0.33340704 -2.4276388 -0.18534075 -5.00409 0.4635568 4.074906 1.6561188 -3.220691 -1.9918933 0.72192454 2.5258994 -0.53931916 0.3268383 -1.6928432 -0.7329908 -1.3100544 2.7473433 -0.65315187 1.0192972 -2.2134979 1.6039616 -2.856373 0.39635035 1.6370884 0.4627973 -3.0403712 1.1454717 0.7694146 0.56493807 3.1954882 2.279574 1.2379911 -3.64391 2.9625947 0.29261774 2.5439858 -0.6501377 1.3136183 1.2356284 1.9289411 2.45647 1.8813803 3.2001104 1.4650816 1.4753356 2.4007149 -0.49363053 1.0458446 2.245977 0.024656966 -0.39239252 -2.3686662 -2.9882388 2.2250159 0.19639231 0.9917023 -1.5748057 -0.3917035 2.3328264 2.788435 -2.4256468 -1.6786673 -0.8384634 -0.6506816 -3.019633 -0.66865915 0.5442638 0.6403206 3.5910497 -0.058641568 0.88628006 1.0858158 -1.6399105 0.6387098 1.2788305 0.6484034 0.106921956 -1.2612011 -5.0016603 -1.4543036 -0.1197952 -2.1595209 1.3623226 -3.8627658 -1.1047713 -0.6159269 2.8296652 -2.1112752 -2.3333771 0.2671456 0.26435685 -0.22014853 0.40657663 0.102532014 3.359217 2.000948 -1.2607458 0.95468855 -0.9907582 -3.7574828 0.853187 -3.0883937 0.21844277 -2.081231 -2.3181953 0.81310743 -0.59649193 2.717281 -1.1607488 0.28510404 -0.67010856 -1.3299867 3.8856423 2.094736 -1.0290697 -0.94213605 1.4540293 -1.6557736 -2.957376 -4.57428 -1.490259 -0.72513664 0.9398657 -0.2636792 -2.0945547 -4.8112946 0.5621141 4.0089464 1.7789071 2.691613 -1.7797796 5.522011 2.0593994 -1.8329192 -4.860553 1.1732253 -1.3449506 0.03430446 2.3172421	Fenchane is a monoterpene that is bicyclo[2.2.1]heptane substituted by methy groups at positions 1, 3 and 3. It is a monoterpene, a terpenoid fundamental parent and a carbobicyclic compound.
53477563	1.5858109 20.173782 0.716497 -20.922312 -7.7567077 -33.71613 -4.482779 13.036128 7.6151733 24.391603 16.072344 -19.549074 3.5396492 19.435228 16.099766 -21.025307 18.813967 -6.323463 -61.62738 1.4408782 -6.6865416 -30.554968 -25.309372 -28.88551 -23.648228 0.6639242 8.788538 48.00335 -11.371531 -22.275743 -2.1454859 -1.134042 10.661943 16.798233 47.40632 10.599207 -5.7950478 25.471708 2.599353 -1.7930402 -1.8495485 -3.9202042 -4.5789943 -18.461395 -26.349005 10.280979 -0.1687828 12.812691 -4.0659513 36.18495 28.51897 -13.630881 33.11021 23.29343 33.449127 -8.840502 -13.252047 3.1705627 -10.0368805 -20.91759 17.264746 -25.824345 4.542289 36.3293 -17.044321 8.307018 10.93929 -4.2559857 20.66898 -10.418718 13.611229 17.534895 -40.883785 13.823634 -6.261819 -4.4101286 -37.47852 22.523277 8.280661 -9.20293 -24.608118 -8.662423 -13.144415 13.01007 9.0553 -1.0243495 17.824629 -1.7580252 26.805304 -12.189771 -4.1477304 7.5319533 24.290121 5.0575614 -3.3027482 -7.9943094 27.10393 3.4196303 12.656292 -7.7458067 21.665384 0.27812102 -35.68014 -11.629823 -1.6611594 16.926846 -1.270541 -1.9562981 18.383945 18.726824 -19.658792 13.759056 -21.640299 -6.876158 11.912488 -20.929983 -18.436155 12.874903 27.982077 38.918983 36.477657 8.411906 1.6049573 7.3159404 11.494583 -63.20011 42.319275 33.137314 -20.000921 33.336243 15.235326 -0.9398454 -37.295605 34.41614 51.698334 -0.5677297 8.145659 5.223703 63.33333 39.942383 -28.131222 0.9818447 1.4322319 22.853884 43.966675 -65.89239 -16.714405 31.270058 -52.47205 9.682516 0.6653183 4.394294 -51.587612 19.810965 8.307525 5.191483 39.142735 45.365826 64.39954 -21.73698 -57.208954 11.867399 -20.368513 -22.767004 15.458269 -6.4513407 41.841965 33.690414 -30.442835 5.749777 21.743755 40.431786 7.539708 4.87351 -19.579796 -7.711659 46.73292 35.262497 -15.480535 -15.281202 -14.033304 3.8813384 -30.817873 -2.706995 24.88522 3.338658 -4.864023 -10.115652 4.766141 3.1009383 9.563709 40.838894 14.293687 -2.4219885 2.9784203 15.410487 20.207834 2.0739427 5.45421 14.220722 -3.3006537 -0.6114205 21.405561 30.57257 6.1638737 -6.418284 1.858845 -8.896626 8.258982 14.855985 -12.641959 6.892544 -9.669068 -27.776619 3.2521303 3.1351266 4.6401877 -0.37771407 29.926476 -13.602074 -6.3065987 19.198833 -17.526752 23.715263 -36.518 1.260994 -22.729694 9.762319 5.8951974 11.535746 4.303665 10.63191 -7.6836634 -12.525835 4.5485706 4.400012 27.045872 -15.961042 -28.844402 -28.282564 -8.561684 7.465848 -0.31611428 -12.593985 7.335688 12.293313 -0.23423322 -9.974366 -10.811816 19.27881 12.387442 1.5143394 -5.7028127 9.826629 14.587773 4.5545006 12.430753 -36.183277 -17.459455 -1.8984777 -14.640367 -34.317642 -7.4653373 -1.0461746 6.558542 10.907368 20.503368 13.332306 22.508665 -9.516399 -11.491651 -3.5237331 13.140507 4.766853 22.031446 39.06344 -4.0584755 -9.65272 19.34023 7.8703747 -21.662884 18.111826 -16.838718 -6.2510996 28.553633 -16.105124 -10.153921 -12.091152 41.167686 22.731337 24.98106 1.0672301 34.451218 4.544086 5.271212 -31.732237 1.4009612 8.010005 17.689085 11.104124	Alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide that is a trisaccharide consisting of one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of an alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-).
13770100	-3.3562837 6.510445 -4.9608936 -6.281341 1.1203544 -12.878166 -5.7252173 4.930287 -7.216706 2.665976 7.1912694 -12.634423 0.25029284 2.8703947 0.12969863 -1.555272 0.14642918 0.9046526 -13.868509 8.28388 -9.947596 -8.370036 -3.0272312 -12.080441 -0.419173 1.0887309 1.0812016 8.26508 -5.8102345 -8.439125 -0.17432013 -4.5110445 5.0765905 7.559104 2.2141433 6.4858823 -0.0529316 4.980469 -2.138514 6.141525 -6.3825917 4.5246334 2.4103777 -2.2256908 -7.339799 -2.2002487 6.745227 -1.3441902 -4.1035814 6.404263 10.023486 3.1888535 1.4931266 2.2541337 -0.29187125 -0.8620097 -2.2817938 -2.3588276 -3.2273421 -2.5576823 -3.1790254 -3.3776586 3.5536275 5.923479 -5.246186 5.316529 3.767013 0.68509805 -2.258333 5.3200593 2.1261644 7.1556325 -5.3239784 1.0638714 -5.2956414 -3.0506997 -7.472154 7.449279 6.3855314 10.614181 -4.5858474 -7.8172517 0.011348978 3.6368544 1.8961151 -6.6352606 2.0427878 2.5668979 13.609525 -1.8848842 -2.8464994 -7.419509 -2.320345 6.91735 -2.4005797 4.435315 0.55945593 -2.8336596 -10.19366 1.0489562 2.6396148 -2.0215168 -9.559037 -6.2150345 5.8569055 -1.5361731 -3.3753293 -3.7668333 -2.4598606 5.614914 -5.018905 -8.073728 -8.917093 -0.17984015 8.789263 -6.086123 7.0760355 4.1053357 3.0290701 7.959207 0.097323954 -1.8977746 -10.59251 -2.6959572 8.625236 -8.3270645 11.547804 13.253423 -1.9342843 0.5417896 10.373174 2.7899773 -11.182836 6.44213 11.009779 1.6303716 -3.4439805 -3.434456 9.588975 1.3413391 -2.0718737 -1.1940684 1.7557359 7.098834 18.04987 -11.028389 -3.1287715 8.040113 -7.6676207 2.0439217 9.983026 -5.1834917 -12.540983 2.8293757 -0.81271905 1.8441219 10.9508 3.493157 3.530064 -8.044098 -6.6663704 -1.874268 -7.6233354 -5.1374426 4.8523273 -9.340649 19.936462 6.919332 -6.178058 -5.777203 -2.685739 1.9707459 10.393495 -0.91214544 2.2483914 -5.964593 12.876028 5.195099 -11.378599 -5.6626444 9.406197 -2.6517322 -10.796172 -1.858635 7.798238 2.7725768 -6.507757 1.2736334 2.1815386 3.2752476 12.244782 1.4938891 3.0938864 -5.1633625 -8.132888 0.6273756 5.034739 2.3907692 -0.4308958 -2.4840646 -5.2374926 -11.057607 2.8325565 4.9220405 2.41775 -0.5369583 3.188639 -2.0950792 8.186939 4.870439 2.6845756 3.9419715 1.7488542 3.0032291 6.0388403 4.690137 -7.895842 1.9883531 1.9460924 -3.4059176 3.5101857 -5.6084933 -10.164696 -1.7067515 -16.550516 0.24299937 1.4578633 -0.3102787 -6.8765798 2.8327584 1.745132 12.310629 -2.6826575 -4.064365 -1.8409173 1.873532 0.34556144 0.6821581 -0.41204852 -3.0276613 2.4230356 -4.9458375 -2.6012855 -0.97088027 0.6390808 -6.042469 1.1476134 -0.8385849 -7.989017 3.0983279 7.816653 9.854149 1.5503324 3.0276308 -9.105154 2.3091662 7.308613 -8.81532 2.1027918 -4.0539474 -2.2103024 -7.0183744 -5.549911 0.67119604 -4.3729544 -1.6940475 1.7058916 3.9951212 5.6479807 1.2905272 0.47905332 -2.9012644 0.5713374 8.875494 15.272086 -4.7386737 0.053001117 1.2215687 -2.7322488 -1.8642378 -11.754695 -9.596223 -4.7051325 7.454498 8.666627 -5.247378 4.2148423 1.561353 7.781629 -0.6244553 8.271035 -3.4873512 10.982393 -6.138232 -0.1573036 -11.063438 1.995667 0.25875705 4.1085687 6.4273305	Nocardicin C is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a dicarboxylic acid, a member of phenols and a D-alpha-amino acid. It derives from a D-homoserine. It is a tautomer of a nocardicin C dizwitterion.
16083180	-1.0612686 4.1274233 -4.5000834 -5.172384 -2.8033385 -8.545934 -5.98065 2.5628717 -1.2283124 4.743911 10.023629 -8.30773 3.7835903 13.558253 8.43321 -1.9194539 7.9570274 0.18823645 -16.205906 1.2491434 -0.84547734 -8.39751 -2.0206032 -9.742579 -0.79794276 -2.5703855 2.1024013 16.458498 -3.4510503 -2.4619598 0.05304338 -1.2213465 5.349607 3.7191162 4.668941 4.3745804 2.2198167 3.2597425 0.47512567 -5.576347 1.3109685 1.9612976 0.5919885 -10.614164 0.38682282 -3.9926248 7.9775143 -5.070907 2.5840566 8.741265 8.514536 -2.9036543 6.818892 7.8656306 1.0765578 3.1547894 -8.497969 -4.8411727 -4.1316824 -3.866103 -0.3738385 -2.9057457 -3.065887 7.2710223 -3.8382149 -1.0910605 3.7957814 1.0076749 1.653074 4.904765 6.006599 1.2779235 -5.486215 1.6458564 -1.6597023 -4.140272 -10.747295 11.203694 10.278322 3.810084 -1.5671747 -3.9048479 -1.9368222 0.8759775 2.0381882 -2.8534915 -0.882638 -6.3828387 10.932796 -3.4082913 -1.9647126 -5.2063513 2.7214775 0.7384947 1.0573138 2.5191169 4.107597 0.89786065 -3.1772063 -2.1124897 2.6762166 -10.374419 -11.564964 -4.06364 4.0954943 4.234528 -1.9289306 -4.6889386 3.5623894 -0.3065482 -4.6200995 -2.1267192 -6.803391 -2.713658 6.607129 -7.877928 -0.21305698 -0.25458184 4.5470214 11.844828 6.789626 1.0560653 0.2975244 -0.91444033 9.208554 -13.507327 9.23703 7.9156814 -5.2710247 6.2574515 4.152432 0.91307086 -13.433344 2.8463337 15.308068 5.9504657 -1.9885955 0.26967436 10.987774 12.734751 -7.414943 -2.9706166 -3.086967 8.148094 10.440708 -16.108038 -2.5218723 0.25085345 -11.9789915 3.0952847 4.5269527 -2.9343784 -20.331507 6.1223364 0.24326912 0.6392244 8.718528 5.606346 4.7307644 -10.7692795 -9.276228 2.59297 -2.1579485 -7.338533 6.241765 -2.7142696 10.356645 8.946895 -5.6693163 -5.4639626 0.3171315 6.7996125 5.9870806 -0.6989539 -1.951817 -3.356371 7.128335 6.1207447 -5.3069205 3.0028377 4.234779 -2.0039177 -13.057692 -4.833727 6.4962587 -2.2050335 -7.2678547 2.4624474 -0.08859271 2.0423927 3.3180676 4.00529 3.5774326 -0.15565757 -5.13109 0.7771161 7.491412 -3.7741802 -0.0024339277 2.0185866 3.2920413 -8.598165 4.1511908 6.063242 -1.1416191 -0.54998 -0.6943115 -5.711598 5.03981 1.237098 -4.152525 7.312873 0.6321653 -6.0825186 5.5408854 1.7685832 2.665576 1.9334912 1.5334941 -2.5805197 3.726912 -4.281028 -7.801203 1.5479205 -9.568142 -0.10847627 3.994004 -1.3376935 1.2161855 -3.1996617 5.115363 8.456203 2.406556 -4.9194508 -1.7908809 0.59762985 -1.9907124 -1.5612597 -2.381791 -7.89717 0.40454146 -3.9613206 -5.07975 -2.7188654 0.66997 0.20887706 2.7962217 0.42644492 -2.7970815 3.089166 1.9935589 7.887583 2.6559794 2.0758035 -3.3416023 -2.8387272 4.481868 -9.365555 -0.05804062 -4.896961 -2.2247932 -9.807349 -7.2175765 2.537358 -9.22344 3.9444776 1.6653574 4.154451 2.8614547 4.4768357 1.9570038 -4.567019 2.0766432 12.875033 8.209691 -0.9939875 3.499415 6.8396263 3.7636766 -0.44102195 -16.457365 -1.8888371 -9.055731 5.3740788 8.065813 -7.14432 1.9582167 -0.41499606 13.383632 4.253345 3.5506086 2.2710857 10.590328 0.47822744 0.8047554 -8.01765 3.3442416 -2.4305227 3.2818885 5.3770547	Sophoraflavanone L is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 8 and a prenyloxy group at position 7. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity towards KB epidermoid carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
8371	-1.4322876 3.7234974 -4.329374 -1.5056794 -0.45954216 -2.691803 -6.769472 -1.5573958 0.4470249 -3.2342086 5.0848017 -3.4832156 -0.14468928 4.3555098 -0.21660313 1.0924723 1.9258008 1.3549867 -9.6757145 2.15835 -2.6207452 -4.405939 2.1465006 -0.96222514 -0.8649894 -1.2844745 -1.788065 5.1232677 1.2797134 -3.0786173 -2.7541432 -3.0486963 4.6464252 5.3929453 1.6952982 6.0899034 0.60038984 -0.39274698 1.9035174 -0.55578184 -1.3611906 -3.5204804 1.6519045 -5.5674324 -1.701575 -2.479206 3.0729494 -5.1937838 -1.0927144 0.6131711 3.340259 1.5110343 4.440832 3.2437027 1.0402744 4.5554476 -4.2512875 -1.9076902 -3.3041294 -1.206914 0.055793874 1.7256596 -1.0414481 2.8385377 -2.0931337 1.8355038 3.8101234 6.802911 -2.0734131 3.1427221 2.4032516 3.671692 0.24097775 -2.8180056 -0.8397658 -1.8327183 0.53332984 5.018641 6.934391 6.910057 0.72165215 -2.7513826 0.757187 1.2872236 -0.75490284 -1.0454806 -0.87287676 0.45578313 6.428252 -1.7102576 0.26204026 -2.7472692 0.66837835 1.6910475 -2.43431 4.5445294 -1.3090353 2.709322 -4.181294 1.0261439 2.3974583 -2.2966661 -6.073184 -1.849302 3.2338922 -0.30961648 0.4089832 0.7740439 -0.5422869 1.4593444 -2.2069402 -4.73538 -1.7474076 -4.115343 1.5078954 0.61669976 0.22252256 0.84643805 -0.4367912 2.1745524 2.3461194 -5.6956754 -3.8691378 -1.5675629 1.8516059 -1.3210224 3.7741275 0.15856159 0.06694809 0.832169 2.3960376 -2.5872855 -5.155234 3.2921143 6.640309 2.600023 1.8777175 -0.3352569 2.110274 3.5093038 1.9194283 -0.588056 -2.0656114 -0.3394907 2.7556748 -4.431717 -4.125043 3.179207 -2.6035252 -3.7835417 2.279634 -1.1304073 -5.66308 1.0412827 2.5043008 -1.2835497 5.171941 -1.1893799 -5.3365736 -2.4450324 1.6025236 1.5560353 -3.211533 -0.88551706 1.0913391 -3.8094225 8.39562 2.8872113 -3.0267596 -2.4179404 -3.196785 1.2605455 3.5805984 -3.821971 0.6783191 -3.9586258 2.1334884 -4.4377694 -0.8750395 1.3544066 1.23907 1.0534031 -3.8219075 -3.6424878 1.425947 0.40267172 -6.6810803 4.6546702 -0.15204202 -2.4832456 4.8583345 3.0288548 1.1535714 -1.763104 -2.5492146 -1.7451322 4.1556373 -5.200916 -1.7700821 -1.2939574 1.701655 -6.2165585 1.7404624 1.3512723 1.2736074 2.1061075 -1.0980448 -3.5465157 3.487332 -2.1894655 -2.874947 6.52211 4.366762 1.1460264 3.8623614 -0.7881843 -1.6249053 -0.7980619 -2.892097 1.3443816 2.5098608 -6.032725 -1.1071365 0.040591918 -0.443677 -0.880533 2.8586612 -8.215467 3.0886667 -3.5435593 4.2119775 3.6669161 4.3029094 -0.385604 0.346084 -0.13662143 1.0496235 -0.52718 -1.8991426 1.8941085 -2.5764902 -5.619204 -1.9206874 3.667011 -2.729061 -2.1092563 4.570601 0.0112941265 -3.6462965 -2.5966606 1.546768 1.3356185 0.8968402 -1.9591918 -2.3419163 -2.5486953 3.2378683 2.1978374 2.4648106 -2.8701513 0.8921735 -1.8860042 -2.019903 2.716055 -2.72786 -1.4528165 1.4347329 1.749052 -0.011523068 1.0699368 2.8097472 -3.4655476 0.22240159 5.6596756 4.2821746 -2.3059523 1.7505054 5.463151 -1.3873768 -1.9439067 -7.7196054 -3.0635192 -1.4684701 4.3755517 0.4877485 1.8313252 -0.0018130839 -0.5261888 1.4031726 -0.99663526 -0.19327413 4.0549073 0.4268324 -3.4045303 4.0845304 0.39901373 3.398695 4.82177 -1.387016 1.8743811	Tetrachloro-1,4-benzoquinone is a member of the class of 1,4-benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines. It has a role as a metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an organochlorine compound and a member of 1,4-benzoquinones.
91855404	-2.5041325 9.0560875 4.666094 0.3121755 0.98746014 -23.913774 2.4597049 -1.5519617 15.009923 4.215008 -2.030171 -6.3070135 -12.217421 10.678419 6.1594954 -1.724866 6.7311926 -9.509819 -29.708843 12.9963045 -6.716923 -18.163738 -12.227703 -5.3100057 -11.845323 3.7620194 1.5489172 6.5355473 2.7115178 -6.911443 2.3583226 -1.0523376 3.806265 10.288752 21.347013 -0.5244355 -5.5355206 11.2520895 2.0721748 -0.17715178 -14.258677 3.8493834 -2.4964077 1.3743546 -3.2880077 0.15045068 -0.93370265 6.958398 -0.58315843 24.657585 7.7481236 -3.2948565 11.318748 -0.60908264 18.078709 1.5014985 -5.1191454 10.927186 -4.00479 -1.2314017 4.6624894 -8.823046 0.44209188 6.6924143 -6.514904 -0.82582736 4.066557 5.9444737 -1.9224267 -10.370932 1.027209 5.3480406 -10.64597 6.0070257 1.5349144 -7.4029 -18.779732 13.941519 -1.8626246 2.8750498 -10.080419 -8.447476 -5.3795133 3.1009452 5.2704167 -1.8310213 11.033882 2.1848083 7.981607 -4.7687087 -1.5459014 -1.5592033 -0.52360696 2.4279795 -1.24541 -5.5029564 9.962847 4.2306366 1.0155764 -4.677046 10.580962 -1.4575181 -15.551625 -0.08978604 12.563177 5.6732726 0.015907407 2.5776634 1.9302438 4.0462365 -8.41977 7.4136615 6.0226464 -3.1172135 17.09001 -11.418615 -4.8160295 5.3805275 12.568385 8.318289 11.269876 3.3241346 -13.712434 -4.75494 5.780475 -23.062626 17.897652 8.735721 -15.73395 9.238534 -0.96345466 4.2374644 -12.929776 17.230404 25.739618 5.7104607 7.119378 -3.793773 15.955652 15.958113 -9.362653 0.57691056 4.610282 3.4592736 25.00225 -6.228732 -10.001743 17.666817 -14.92223 2.7125103 11.635842 4.445218 -11.002126 4.261258 -1.1379138 7.507428 21.080719 10.278926 21.625494 -6.0684032 -20.094591 2.59416 -8.630854 -0.5403047 6.412644 -2.5068824 33.240536 8.556203 -10.904119 -0.66871744 9.907759 13.501395 8.583428 -2.733412 -3.3251395 2.1757276 12.872084 12.784627 -2.9426928 -0.30231977 -13.398774 2.3218956 -12.213514 -0.5983846 1.2354099 -5.314829 4.4808545 -10.047651 2.8847587 -2.1563463 7.659986 6.4661765 2.7874837 7.819008 1.7523706 8.692089 1.4866754 1.343014 2.3052943 1.9872248 1.7019463 -1.0477964 6.5006905 14.977373 6.36452 -0.8984206 -3.9685056 0.5899135 -0.3046331 9.30267 3.1898012 -2.5769072 -9.804579 -4.5446134 -6.8148036 9.580743 -1.6162732 1.2802501 5.2210464 -8.45698 -2.8238037 -3.228132 0.49057275 10.748069 -4.0015197 -12.249636 -11.567217 1.9189616 6.7156534 3.4301155 1.3380408 2.692313 4.345707 3.1050267 -4.0564055 0.73190314 13.693861 -0.4533071 -15.358136 -7.390437 -5.633476 -3.360411 -2.56635 -0.9788769 10.769166 3.3977087 1.747227 -8.584632 -2.1740804 -3.7135181 3.742532 4.017671 -8.11685 7.9032636 9.031788 11.251925 -0.23644862 -17.315727 -8.363795 5.405319 -10.004172 -5.61858 2.783044 -0.25725937 2.0578487 -4.3770905 8.982091 4.5060916 10.102586 -0.72747827 0.8016348 0.6295035 0.5164647 0.15403935 17.429314 17.15866 -1.0350912 -7.82046 8.045634 7.264528 1.4967023 -4.8831706 1.9495549 0.0032437742 10.844262 -9.951796 -7.5105658 -6.392559 14.100737 4.7976656 3.0836694 -6.704556 20.504026 -1.6241935 4.560228 -15.983429 -2.2239347 -5.1555166 8.593619 4.3593297	Alpha-L-Fucp-(1->3)-beta-D-Galp-(1->6)-beta-D-Galp is a trisaccharide consisting of alpha-L-fucopyranose and two beta-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It derives from a beta-(1->6)-galactobiose and an alpha-L-fucose.
135398643	2.170197 14.990259 0.52844036 1.0647357 4.8886943 -18.47107 0.3062375 10.040237 10.444254 4.1526985 6.3269396 -9.606895 -3.9934843 12.658241 4.108998 -2.1783652 4.2038774 -0.26123643 -22.52042 11.343031 -10.968624 -10.33081 -14.47164 -3.9951417 -10.669537 1.3702614 -2.7154052 8.214958 -1.7129728 -6.743669 0.3933453 2.556311 4.4643645 5.3282394 14.443863 1.511018 3.2326212 8.129274 1.0320456 -4.5825253 -7.7404284 4.0604057 -4.528522 -5.1102085 -10.3733635 0.9036746 4.983668 0.95652544 0.67557245 4.0977583 12.5692425 -3.7930534 7.019358 6.657681 11.704712 -4.849045 -2.6762369 -2.316807 -9.060053 -6.929505 1.5400767 -5.0394044 6.836587 8.226524 -5.4294214 0.95295167 1.0949754 2.0855372 4.184961 0.29148403 1.3368113 4.728517 -12.898876 4.327088 0.56423 1.0114589 -13.018265 8.954543 2.52266 4.2260623 -2.0274754 -6.0956454 0.55584675 3.816224 -2.8743145 -0.05970488 12.318741 3.0740242 8.11496 -7.599312 -3.408925 -2.7946658 3.9072068 -0.9732534 -5.5199213 -0.17519045 9.781548 -1.5600471 3.3942847 -1.9677975 5.648174 4.26276 -12.017873 -1.1532869 4.1694975 -2.8511262 4.474256 -0.5326863 3.998779 11.737324 -8.718369 -2.7098484 -1.9161773 -1.5263401 12.571642 -3.3695724 -0.9947928 -0.4840923 11.471358 6.2462873 10.915599 0.43931916 -21.13075 0.38935995 7.471718 -12.506839 18.645542 8.52882 -2.3545043 11.7894535 5.0024357 3.8020647 -13.016975 11.527418 22.127214 2.0510843 11.101608 -1.3792387 15.165686 14.035444 0.71465546 -2.3781295 2.1160207 9.0503845 17.934044 -8.927213 -3.8382719 17.639574 -14.955429 2.788114 12.389276 2.828326 -20.393837 -0.20024076 -2.6151416 4.699595 15.847304 11.797039 12.802335 -7.2091146 -6.3632045 1.4366732 -17.890318 -2.426192 4.1543245 -10.338886 22.982895 4.352654 -7.4793854 -3.7816768 5.422254 5.3037314 11.117951 -6.7159653 -0.13403551 -3.3386016 11.862022 3.3654642 6.151453 4.194257 -4.1250534 -0.331049 -3.348982 -3.3851273 9.044056 -3.1662724 2.058874 -4.0643706 -0.41974837 -6.0939803 11.384257 5.775587 3.4396212 -2.146377 -4.473611 6.0419807 1.8083848 -5.276773 -5.646298 -1.4955957 -3.2634282 -7.1108613 9.200985 10.329247 5.353758 5.3521585 0.23899855 -3.6552963 7.496574 10.950873 4.89784 2.8993576 -2.509687 5.334992 -0.9444259 7.070413 0.18388414 6.608182 6.8488884 -2.9505215 -4.912719 -11.903784 -3.7251356 3.79484 -5.733411 -10.075216 -4.6634116 -2.6583705 3.4078653 -4.3030925 -1.6804428 6.7901964 -0.045393437 0.8602775 -3.7227755 -1.6413457 9.784582 -2.5440154 -3.5582635 -4.6391225 1.0936211 -4.8192167 -4.6341076 -2.609232 8.883677 -1.9497408 -0.424465 -4.8410945 -0.086419865 -3.239711 6.372815 4.981239 2.693561 1.626908 0.750533 8.153245 -1.7699149 -15.438141 -4.715914 0.17552528 -4.962838 -3.7772484 -1.9136006 1.3033239 1.9418538 -3.98789 4.400823 0.56934035 1.2942729 -1.9755499 1.471576 5.446569 5.8570275 -5.8849754 14.910072 6.43839 1.1962342 -10.161848 -0.23065087 2.563412 4.90383 -7.7973576 -6.0700784 -0.11064769 5.505789 -11.386849 -0.6297274 -6.2476068 4.750286 -3.7601137 3.4723217 -5.1231112 9.079229 -5.419592 1.7790253 -6.6883717 -5.3839793 2.4679909 3.6631336 5.3779216	ITP is the inosine phosphate that has a triphosphate group at the 5'-position. It is an intermediate in the metabolism of purine. It has a role as a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a purine ribonucleoside 5'-triphosphate and an inosine phosphate. It is a conjugate acid of an ITP(3-) and an ITP(4-).
2916	0.6155181 3.2894762 -0.05252163 0.6158213 1.859149 -2.8675535 0.35670954 2.1839645 -0.23549686 2.3319683 1.5921481 -1.9704947 -0.5513407 0.9680909 -0.42128944 -0.23524264 0.330728 -0.80155414 -4.5122395 3.0337067 -2.7188187 -2.179745 -4.1511765 -2.2920737 -1.8267181 2.3372447 -0.47831166 2.6657221 -1.2336011 -1.8822483 -1.0657299 -0.057419915 1.0187907 2.7548125 2.6205993 0.68716913 -1.3996375 2.5488112 0.35313058 0.5643059 -1.3086367 -0.39913976 -0.36131418 0.4848598 -3.8467517 0.24474186 1.3499506 -0.114293784 -0.52020836 0.14414829 1.723669 -0.75113094 1.3766681 1.6049615 2.4140954 -1.2292199 1.2536423 -0.44230592 -1.2372574 -2.7266066 -0.90045804 -1.5997995 2.9869921 4.2924867 -1.0820011 0.82814276 -0.1802604 0.7746626 -0.4166745 1.1349425 0.28567848 1.7934937 -3.4323232 0.9547965 0.06896004 0.13832527 -2.1444979 1.5979221 0.117788985 1.1390655 -1.252424 -0.43801394 -0.6267463 1.562897 -0.23477152 -0.8862511 1.3218707 0.8346988 2.9365811 -0.87143534 -1.3302842 0.49232924 0.42474428 0.52174354 -1.6863955 -0.74457264 1.9817203 -1.5015967 1.9581199 1.5624392 1.5808201 2.9327607 -0.9338782 0.18920588 -0.839305 -1.2325588 1.2723749 0.5224143 1.2732651 3.3936174 -2.454422 -0.9720823 -1.7763772 0.15994783 0.6250209 -0.8390264 -0.41127324 -0.65546054 1.3042418 1.6657324 1.1432761 1.0992463 -4.6386075 0.74961 0.06787808 -2.1608036 3.7095587 1.954191 -0.34628412 2.509236 2.84383 0.04169862 -1.4663732 3.1540997 2.9444525 -0.31521425 1.5380776 0.58352715 3.708351 2.1697845 0.37498957 0.8645718 0.37668923 2.411641 4.179274 -2.828792 -2.189259 5.253246 -3.5565383 1.4948987 3.0307515 0.87174064 -2.4338145 0.23525587 -1.9843445 1.99691 2.7967696 3.1777902 2.975156 -1.9375182 -2.162868 0.4181739 -3.6837397 -0.961106 1.0617889 -2.0435185 4.16928 1.8283533 -1.9857212 0.12749067 0.6899756 1.6743909 1.7170979 -0.7602639 0.26901218 -1.391276 4.8953943 1.3607607 -0.78261036 -1.3158786 -0.050170556 -0.548618 -1.2034318 -1.3971289 2.6894393 1.8250165 0.27072793 -1.4418412 0.8297855 -0.0794964 3.0358846 2.946796 0.83121234 -1.7557554 -1.5155028 2.0770721 0.2935422 0.79278004 -0.1054491 -0.8427902 -2.468214 -2.7382832 2.5539863 2.01329 0.92487574 0.7640372 -0.49961573 0.298843 1.3441331 1.732662 -0.3186561 0.9770745 0.44741368 -0.43510994 0.97133607 1.2961413 -2.0135736 1.0772974 2.1147351 0.58042866 -1.0689927 -0.59514546 -0.08995783 2.037498 -3.721346 -1.8120754 -1.4928135 -0.3546827 -0.99623156 -0.28129965 0.8493616 2.1398153 -1.7599903 0.34706575 -0.8693311 0.804028 2.707041 -0.42823392 -0.05624725 -0.10199979 0.8280773 0.12995976 0.40227535 0.21844532 1.7223667 -1.2903502 0.5157372 -1.3975435 -0.28122443 -0.3817416 1.9272288 -0.14993346 0.5429059 0.5009106 0.55540216 0.44286078 0.76448625 -4.1206484 -0.65642756 -0.06683889 0.8657429 -1.2209973 -1.71318 -1.1983813 2.71338 -0.89305276 3.1838148 -0.88603985 2.1484382 -0.6838276 -1.1218195 1.3617743 2.7976663 -1.1065705 2.962759 1.4824584 -0.53484124 -2.9341784 -0.2090481 -0.80260545 1.2790961 -2.9800737 -1.8572202 -0.28467974 2.4652295 -1.833191 1.1695775 0.2263856 0.57149476 -0.16641247 2.1816788 -1.3883532 1.5186623 -1.0472416 1.2721913 -2.282345 -0.6157478 1.6804241 0.89169693 1.3503304	Cysteamine S-phosphate is an organic thiophosphate that is the S-phospho derivative of cysteamine. It is an organic thiophosphate and a primary amino compound. It derives from a cysteamine. It is a conjugate acid of a cysteamine S-phosphate(2-).
70678949	3.2105882 20.66861 8.594899 -13.153017 4.4250984 -36.19669 -1.2096555 10.324861 7.7969875 10.081777 8.412964 -22.075886 -10.5124035 6.393317 2.6995375 -9.807446 5.2284503 -0.5506274 -47.268158 14.562779 -18.679049 -23.860731 -12.931374 -27.250044 -18.601246 15.4706335 3.1322362 22.986526 -8.5663 -16.231062 3.7677348 -9.272395 0.8382487 21.624435 35.838608 8.428821 -13.6479225 35.094906 -1.4538008 11.5966 -20.207714 -10.351966 -6.1664033 -6.537704 -23.64124 0.08231883 -5.1108093 15.35571 -2.6678147 37.552017 23.028906 2.5147276 21.318296 10.20907 29.186485 -12.279624 -1.8548383 8.376381 -6.414297 -8.493916 1.5759896 -29.589695 5.0551357 30.813513 1.531981 1.6735705 4.284664 2.9835873 6.402112 -12.139887 -0.23057242 4.9240184 -22.154219 17.452383 -3.1329377 -6.6316886 -24.588055 26.648499 1.2497725 7.326499 -21.48647 -12.504313 -6.024657 14.604371 9.055797 -2.4972599 20.987753 10.401675 31.686031 -15.683431 3.4900432 7.956588 8.890072 0.49647996 -0.94207937 -6.7970395 16.594091 2.633782 11.457329 7.785373 22.1585 8.9609785 -26.160608 -2.551653 -4.3640947 12.7555685 3.0812151 4.441218 7.4710197 22.067549 -17.603275 15.101993 -8.415711 -4.40114 20.715286 -11.88779 -8.758602 12.200993 24.520906 24.678005 32.485554 10.038671 -30.112373 -5.441125 12.66519 -49.29564 33.73954 30.12472 -13.264732 21.761415 20.421335 -6.239523 -22.198036 27.321383 41.312195 2.0013344 15.622458 1.603556 41.860367 16.775427 -22.425337 2.090311 4.242857 12.198979 47.295094 -34.66741 -18.004753 38.733093 -30.519558 7.0651803 19.70753 5.8350825 -25.890163 9.182946 -9.342889 14.528001 35.947903 32.20992 49.90128 -8.020518 -39.705917 5.8018136 -22.179937 -13.564469 18.729118 -2.8131578 48.963554 24.143368 -22.890177 11.213236 19.484266 31.054073 6.663784 -1.161969 -8.453936 -1.2576576 39.018837 23.530893 -24.170784 -23.700806 -10.981059 4.8169484 -20.605728 2.9440446 14.660462 2.896963 3.4104998 -8.457339 12.677483 13.114165 12.2664585 31.52805 -0.779427 5.586386 -0.6299138 10.979373 4.7656164 13.450579 8.213193 5.1719546 -11.680055 -3.2899344 14.713805 24.326468 11.295292 -11.853837 -1.6795845 2.4441974 2.012784 15.713048 -4.354604 -4.9884343 -2.828007 -18.99913 -8.019363 9.220615 -14.600478 -0.49120235 24.936129 -13.930379 -10.562493 4.9828377 -9.842957 20.669575 -36.129295 -10.432518 -21.465536 4.855604 -4.2652125 16.24162 3.781012 8.388241 -7.035524 -6.759468 -0.79522455 2.672186 37.126892 -1.0552256 -23.603651 -5.612965 -7.0511546 -6.147358 4.9654098 -6.895509 18.399654 7.8541336 3.9883025 -13.78141 -8.4873905 8.432431 13.99552 1.5143509 -10.298922 9.663752 12.36584 7.6499476 8.592598 -32.83854 -19.123478 0.5027882 -6.5412717 -16.654562 3.5585456 -8.233377 15.799174 -5.12245 10.108494 -5.23551 23.676735 -8.553877 -7.6088066 -4.8003135 4.715334 2.4586282 24.388033 38.494514 -9.13701 -19.524883 21.153952 0.9639205 -4.8314023 -8.362817 -5.564721 -4.465104 27.665527 -4.6553493 -4.141374 -11.306471 24.297142 11.992912 19.061304 -2.952401 33.405315 -3.8283808 11.290637 -31.980232 5.277558 -5.738707 18.098595 14.424825	PIM2 is a phosphatidylinositol dimannoside having the phosphatidyl moiety (with acyl groups palmitoyl and tuberculostearoyl at the 1- and 2-positions respectively) at the 1-position, and with two single mannosyl residues at the 2- and 6-positions of the inositol ring. It derives from a hexadecanoic acid and a tuberculostearic acid.
91861847	-2.7676697 8.924293 4.7276793 -0.06839892 0.6453662 -23.819376 2.5308506 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357729 -12.653319 10.897878 6.4246006 -2.2629578 6.9520392 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414344 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005891 10.194463 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278973 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.60566956 24.869051 7.6343055 -3.5730538 11.66081 -0.28267968 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810677 0.42094105 6.666786 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.164296 -8.070497 -18.998228 13.876264 -1.4168139 2.7526484 -9.8471775 -8.098569 -5.662954 3.143171 5.575374 -1.7790232 11.053701 2.2501845 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167056 -1.3435912 -6.0092235 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830259 12.539875 5.804917 -0.35735857 2.8706617 1.8010124 3.9824848 -8.510967 7.849775 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475784 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216078 0.3692842 4.982234 3.7721028 25.004341 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312936 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604187 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891604 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492624 -0.8515074 9.60824 13.641921 8.65439 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.5411233 0.7833086 -5.5562134 4.5423055 -9.978342 3.5980015 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755739 2.2909007 2.3216932 2.4755661 -0.87251 6.6466875 15.423354 6.629505 -0.74061334 -3.9736788 0.9307989 -0.12691475 9.631725 2.8661907 -2.588393 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834578 5.0245347 -8.380707 -3.0995784 -3.2961931 0.7515594 11.088756 -4.177048 -12.419394 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.110653 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.022715 -0.46489853 2.0203261 -4.4777117 8.769502 5.0593524 10.813045 -1.006665 1.2385703 0.2820777 0.30472773 0.34350485 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.297976 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.731311 -6.0565696 14.520802 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)]-beta-D-Galp is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which disubstituted D-galactosyl residue has beta- configuration at the anomeric centre, while the L-fucosyl group at position 2 and the D-galactosyl group at position 3 have alpha- and beta- configuration, respectively.
5702609	2.2400715 4.816573 -2.1008332 -3.3218532 -5.6321387 -3.6725745 -4.2095847 0.03423758 -1.6992562 5.675494 10.324326 -5.6360273 3.0975552 7.190919 3.5623832 -3.0750446 7.895956 -1.263222 -9.5990715 2.604523 0.018068537 -8.469772 -3.1914423 -2.088349 -4.832476 -0.15525326 1.6489104 10.472845 -2.0509765 -6.8862395 -1.5304867 -0.7162552 -0.36968905 4.853619 6.4810553 4.5891767 0.014228918 3.4580526 -0.27483654 1.5689456 -0.72246903 2.242872 4.627128 -5.563627 -1.4082361 1.3688554 0.3775121 -2.5722208 -1.4470412 0.2843701 6.048613 -2.6590633 0.97291183 3.0779357 0.5023931 4.8078947 -1.998214 2.4119487 -0.56223965 -1.9767784 4.609664 -1.7593504 -2.6131504 6.8098536 -3.7637582 0.09011561 3.279222 5.281417 0.820608 -3.5331004 1.7835102 1.2919663 -7.7920837 -0.8151916 0.7516599 -1.832558 -3.4502163 6.161617 4.6933002 5.0189505 -2.1178584 -1.8348787 -0.9990555 6.9413342 0.69239235 -3.5951927 -2.7769144 -3.4468386 6.9258914 -3.2705958 0.25487694 -0.19245616 1.3877313 1.9018235 -2.8657176 3.7972403 1.5401871 0.819901 -4.3864245 -0.42331326 2.0334854 -7.6784186 -5.249159 -1.4960413 1.8768178 2.5466192 -1.8211435 -4.8049088 -0.1049937 3.9146705 -4.5509562 2.1290765 -3.8897088 -4.982582 3.7538674 -2.219682 -2.3201354 1.0397 2.0191457 6.4094887 2.251175 0.12965775 1.5052445 -0.8414444 4.7303405 -7.8641214 5.903421 3.058394 -1.9812617 4.954711 0.7932817 -0.33492005 -6.867661 0.13695198 6.133575 2.3159094 1.1072717 0.7328972 9.027211 7.406398 -1.0255061 0.16887422 -2.470275 2.6747808 2.5027492 -9.619952 -6.3564157 2.5600677 -1.8080139 -3.0744376 -3.6305082 -2.0256975 -7.593239 2.7405765 3.1239998 -1.6382457 1.0476048 3.4593613 4.3162193 -4.782995 -2.9810781 3.955535 -0.8900886 -2.8488405 -0.81869483 0.50657594 5.432602 5.2614193 -5.666613 -2.3193328 0.3665254 6.527591 0.33439642 1.6098123 -2.2111738 -1.9545248 3.6210313 3.7188935 -1.6354005 0.89155334 -0.37042573 -0.62829983 -9.143213 -1.192326 1.4186771 0.42453688 -9.754342 4.0273027 -0.999275 -0.035791896 5.7446923 4.454566 3.3896093 -3.9062166 3.4940214 1.1207311 8.45201 -2.817329 1.8541582 1.4112363 0.42846826 0.3937509 0.7897564 4.33647 -0.5804999 0.50759 4.651777 -2.9736757 4.921673 1.2979904 -0.4348222 3.7332664 1.762153 -4.3103747 5.6809072 -2.2047698 -0.5540173 -1.5226326 1.1956319 2.1508286 1.9964112 0.6009013 -4.0825396 0.59599274 -2.8598313 0.07742721 1.4904944 1.5605266 1.3120387 1.1891167 1.3893628 4.083375 0.47604185 -4.858866 0.75190246 -0.5171894 -1.1523004 -3.1448777 -3.790664 -7.349812 -2.2565799 1.4309498 -3.607632 0.8225144 -3.397128 -2.1388335 -0.68800527 2.3363965 -3.57714 -0.92626214 2.555999 0.8563348 -1.782544 0.8170882 -0.79380804 -0.14875928 4.2453985 1.002783 1.7460276 -2.6439831 -2.856593 -3.5821264 -4.9242477 0.9950957 -3.635913 0.85751295 5.052489 0.41973123 1.5481849 -3.182268 0.18097468 -1.2309641 0.14817718 7.1168113 -0.2773117 0.59819585 -0.37476796 5.5626726 0.19046956 -3.019409 -9.526613 2.3199835 -1.0851011 1.9646306 0.34478456 -0.612878 -3.5201795 2.330648 4.2596407 3.7815282 3.6266332 -0.114069454 5.099592 1.9340963 -2.758136 -5.2101073 2.3868046 0.40831923 2.5370677 3.9385335	(S)-2-trans-abscisic acid is a 2-trans-abscisic acid with (S)-configuration at the chiral centre. It is a conjugate acid of a (S)-2-trans-abscisate. It is an enantiomer of a (R)-2-trans-abscisic acid.
10988200	2.7981555 2.3522956 -1.1543643 -2.009239 -3.2438068 -2.2908952 -2.8515213 -0.748865 2.2735333 3.5887258 2.553628 -2.6193435 -1.6100153 6.3885984 2.0804372 0.24226671 7.887797 -0.87039644 -5.0851035 4.548688 -1.8281485 -8.992671 -5.403973 -0.37708712 -4.066039 0.8577722 -0.39136258 7.1569376 -0.22642735 -5.121413 1.9228041 -0.30690077 -1.5035471 4.3184543 6.9905996 0.6883876 -0.9819789 4.08606 -2.4514723 0.8288705 -4.300625 3.67257 8.683048 -1.6559398 -0.5676125 -1.641829 0.98726904 -0.70361084 -2.572381 2.6282327 5.9930024 -3.9122195 2.9963 0.833652 1.7756493 5.3357997 -1.1709254 4.342094 -0.85772425 0.039771013 4.646981 -5.14828 -2.3269756 9.154971 -3.6648686 -0.9005401 1.945519 3.6404488 0.4186269 -1.6073943 -3.122829 0.8702911 -5.4502854 -2.1542559 1.6162415 -3.2087183 -2.0037956 6.159185 3.0371385 4.981203 -3.041476 -0.998457 0.6166014 5.7438235 2.2966385 -4.0903263 1.5577577 -3.4988945 6.5897684 -2.2080488 1.9895157 0.093120724 -2.1386266 1.7561542 -1.8657675 3.172605 0.18949348 1.5987436 -4.3590827 -2.2961268 1.9134971 -6.4810305 -4.3939457 0.30183136 4.6790824 2.4947162 -3.632768 -5.860223 -3.2344592 5.022395 -3.3536913 2.9836066 1.1911407 -0.72424746 4.9813447 -3.3075492 0.9176411 -0.17361419 4.697899 4.7366724 1.6309042 1.4210857 -2.0216465 -1.0314977 6.048031 -7.134693 6.5847726 2.0478747 -1.9058497 4.044874 1.7100365 2.413327 -7.1015396 2.6770058 7.0800066 2.9656036 1.7350507 0.74557924 6.928719 5.700869 -2.527658 0.0076155365 -1.0055584 1.0836774 1.7521411 -4.4719377 -4.534267 3.8453188 -2.9307883 -0.30667618 -2.5682611 -0.58914566 -4.3748584 1.9012641 3.480211 -1.3796756 3.9565225 2.421536 4.0254655 -2.9203746 -3.9864585 0.58739054 -2.2840843 -0.33089185 -4.8344727 -1.407667 7.2062798 1.836954 -5.516918 -2.450145 1.6385318 3.3861694 1.4452887 0.4652611 -2.3642473 -1.3712846 0.18238807 4.8263683 -1.0500592 0.93609667 -1.2903849 1.5111606 -4.7039466 -0.34250683 2.0430603 -1.2034754 -5.278521 2.00421 1.7834711 1.3527969 5.0264363 2.1968975 2.0188713 -2.7797074 2.2915745 -0.8832069 4.065288 -0.82473314 2.0933266 1.9675659 0.79171515 1.1266345 1.8934774 6.0459585 1.17966 2.135532 5.0024977 -0.68378866 2.60506 4.685874 1.1122614 0.18729818 -2.674138 -3.593543 2.606655 1.1319423 -1.211152 -2.0655007 0.9371922 0.46633095 2.5605803 -2.4467626 -2.934134 0.6310357 -1.2984729 -4.870777 -2.0009272 2.0200028 0.27644992 2.850495 0.070490226 1.7989773 1.9440757 -2.755249 1.7387812 1.4530838 0.7594991 0.30487335 -2.2458045 -5.4638386 -2.7368681 -0.44024596 -3.6844113 1.9985954 -3.0472615 -3.393868 -0.0400638 3.0695727 -3.2125018 -4.6091137 2.1663709 0.626708 -1.527096 1.2867695 0.8472333 4.622979 3.7637463 -3.2329218 1.941242 -0.39295766 -5.541281 -0.42891034 -4.1025624 -1.1948555 -3.1133707 -3.4511018 1.6558721 -0.079725906 3.3960962 -1.7135153 0.31975928 -0.48528653 -1.2447516 6.1546903 3.47016 -1.86443 -1.317622 1.7404178 -2.3188813 -2.7735572 -6.578974 -1.2329096 0.5519174 1.8290801 0.20202813 -4.4259033 -5.7381973 0.011095539 4.480979 1.8910344 3.730422 -2.6486282 8.819892 1.943295 -2.761948 -8.993039 1.8362595 -3.2456915 1.42922 5.8841605	1-deoxypentalenic acid is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxypentalenate.
53477615	-0.5322265 22.495407 3.9433935 -37.566734 0.23946774 -44.92874 -6.8820553 17.968323 -14.200781 8.158189 16.450464 -32.890198 -2.3772326 -12.451739 -6.5869393 -20.891489 2.4779449 -5.5069556 -38.544655 22.632381 -34.489243 -28.049328 -20.269453 -37.221928 -17.293707 15.634834 23.456215 23.256071 -16.40103 -31.078085 1.5786874 -16.761597 1.7190199 33.201385 21.246325 19.286781 -4.8168344 27.717701 0.9102624 37.93721 -19.849936 -4.6225266 -4.994625 -3.5791645 -42.17295 -2.9655719 0.17975989 12.677162 -12.609992 35.349552 27.122858 11.328841 7.6303735 18.499502 25.547304 -5.514335 18.871569 9.248942 -5.6507134 -12.893024 -0.41585213 -20.704506 27.77416 21.89533 -20.030504 15.765962 20.120377 10.670395 2.073786 2.348086 3.1405482 26.506336 -33.56611 6.061232 -15.599445 -5.2033887 -24.934746 6.8470097 6.061226 28.016706 -37.957447 -24.736963 -14.985236 27.795937 23.507133 -19.544666 6.610756 18.8797 34.54599 -4.1101165 -3.6689715 1.1012814 -5.0981145 21.749603 -4.082923 4.9234 5.009652 -3.467603 -16.222809 10.120625 15.462619 8.321047 -26.026718 -17.509935 2.9743795 -8.305923 -14.6869755 -1.9270358 -3.0317726 31.170933 -28.265726 -14.492815 -23.891907 6.4098954 17.821667 -17.411417 4.822113 23.382124 13.251556 30.46338 19.780636 -0.07906212 -26.34544 -3.3386683 19.528006 -41.32525 46.550346 44.384888 -9.268035 17.612278 43.180378 3.7995636 -31.284147 35.433678 36.8844 -8.212196 -7.17115 -4.2427583 57.734234 5.2871494 -9.966 -13.004584 12.059452 30.206577 45.032295 -47.792805 -12.309389 31.179476 -34.028393 2.7315845 16.700794 -2.6311884 -23.566856 13.795904 -6.0120835 1.414638 38.38274 23.232561 39.655346 -18.387083 -48.81925 0.10332417 -21.97079 -28.779518 13.243695 -28.639551 57.380707 20.239248 -26.646917 2.1666615 -9.420432 24.175407 14.068166 4.015975 -2.9088295 -16.124008 50.152866 43.44214 -47.636078 -50.28685 23.695047 -5.257585 -24.913946 17.564432 27.891493 14.135536 -8.892125 2.1380792 15.711187 26.306664 34.659794 29.44991 7.353309 -17.16701 -14.471274 6.293672 16.949478 16.929008 8.733758 -5.210904 -18.390663 -16.58006 13.527356 28.61108 -1.5027441 -12.072182 18.507765 16.241282 17.709822 24.028643 7.9450874 1.9812021 0.78716815 -10.8018465 10.533577 17.276838 -32.818703 -4.903478 17.740664 -0.96607566 4.3326683 12.247691 -21.691795 14.998696 -41.740086 -0.028512007 -13.64893 13.399926 -26.472446 21.827332 -1.0891219 9.05405 -31.903196 -15.037998 12.722698 13.168791 26.907879 -0.5310831 -9.9273815 1.5028979 11.214412 1.597214 -5.569338 -5.166109 13.230898 -15.246617 -1.3757948 -8.623675 -23.165722 11.342555 37.503128 14.955048 -3.3848917 16.171719 -11.312342 5.5256805 32.426136 -21.593876 4.3175054 -7.1019397 2.9341023 -29.06067 -6.3947287 0.7558228 7.87256 1.7423682 15.121736 16.334068 32.362095 -16.369778 -10.02876 1.0136814 13.852059 18.270212 39.575405 0.53792065 -8.964102 -3.6804795 -7.8408055 -3.1119153 -24.035925 -0.9256218 -1.7634636 9.130865 33.508503 -4.4161267 -0.16072856 1.5671159 22.430393 -8.264703 43.801132 -9.106263 32.90758 -14.250788 -5.46109 -40.836174 6.6891456 -0.447254 21.917658 19.288616	Ile-Ala-GlyPsi(CH2CH2)Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus.
12835430	-0.46613902 3.5057843 -0.18737854 -2.9084575 -0.91361403 -5.4107256 -4.6745 0.21634215 -1.860234 3.0054553 8.201409 -4.5631943 2.9867978 6.022688 3.9380517 -0.8111366 3.056637 1.2199963 -7.974167 3.4530368 -0.3537776 -2.4298148 0.96443135 -4.8214173 -1.449553 -1.7522613 0.6005531 7.871744 -1.783231 -2.3432136 1.1003093 -1.891167 1.1458855 2.0306668 3.2449267 2.659006 1.2696648 2.616378 1.3350096 -0.8555358 -0.10468498 2.6015646 -0.39574948 -5.057551 0.68015885 -2.546712 3.7903225 -1.8765358 0.4680779 3.097058 5.1993666 -0.65621287 1.6745324 2.7901688 0.12620865 -0.53753304 -3.2014098 -1.4425616 -1.3532757 -1.2332487 -2.033753 -0.964823 -1.6708581 3.9082205 -0.6494646 0.13726152 1.3357353 -1.10197 1.8775859 0.033774875 2.0621853 0.48778182 -2.677895 1.5287416 -1.9907637 -1.6076312 -6.5588746 6.6397367 4.6490207 4.449763 -1.0525851 -2.195845 -0.60424334 0.83379316 0.84364736 -1.3169153 -1.8695188 -1.9540974 7.456174 -2.8648803 -1.1057402 -2.6848383 1.9487935 0.9907741 0.65096563 0.18060301 2.8003383 -0.31736383 -1.7502999 -0.1727515 1.7166681 -3.7772658 -3.9739168 -1.9354713 -0.4779416 2.005723 -0.57331216 -5.1175222 2.0905688 1.7908943 -2.1759343 -1.7581139 -4.679317 -1.9561722 3.9911883 -1.2900627 0.32308742 2.2763658 1.0311773 3.9129453 3.4346735 -0.55925 -0.27642283 -0.84998465 5.12816 -7.988172 4.3839564 5.1976457 -2.1614413 3.3168898 2.348174 -0.20017481 -6.194754 1.0033597 5.3842235 3.0474591 -0.77861506 -1.5463958 4.65277 5.1297083 -2.4718075 0.029934265 -1.7625613 1.847774 6.3377156 -8.719727 -1.6670432 2.063613 -4.0163655 1.1299316 3.1368847 -1.431174 -8.351413 2.5608978 -0.41370806 2.1607394 2.7131736 1.9550227 4.0759335 -4.8484597 -4.983818 0.8432703 -0.774298 -2.6881397 5.5877476 -1.2451141 5.8861613 5.401497 -3.6094913 -0.55074775 2.1041374 3.7470055 2.4766214 0.8260042 0.61835754 -1.1636227 4.8288183 2.124239 -4.1168985 -0.17762865 2.9049885 -0.91843706 -5.794512 -1.8829035 2.2526534 -0.9468911 -4.295473 1.1959522 -1.0001452 0.87610877 2.6637986 1.495151 2.219049 -0.64899004 -0.80122894 0.7126704 4.7640176 -0.9041798 0.94707584 0.7371626 0.5485015 -2.8956234 1.6104345 2.6971147 0.4200124 -0.65964735 -0.11129123 -1.3200814 3.4894187 1.585826 -1.9328679 2.693728 1.6693834 -2.7491148 2.8101852 0.6533109 -0.40281746 0.58436453 2.2026231 -0.6232789 1.7326504 -0.87898886 -5.4452567 0.97843456 -5.1760263 0.688518 1.9609681 0.31772894 -0.23817435 -0.9820101 2.9823694 6.2727118 0.2642064 -3.177199 -1.2536354 0.6571497 -0.35550475 -0.4050016 -2.5917518 -2.7439296 0.050442465 -0.77376163 -0.41680247 -1.2896197 0.6549143 0.22567157 0.5341954 0.6640378 -1.9171246 2.309875 0.7190522 3.3113208 1.7864699 -0.17054673 -1.6007571 -1.5001912 1.6251878 -3.2998645 -0.26768193 -2.8067548 -0.1681018 -4.2290792 -3.5245872 -0.16770725 -3.2599313 0.91821873 -0.22059946 0.8842193 1.1116282 1.1251065 0.23523675 -2.5965135 1.2549918 5.2649665 3.800674 0.27731806 1.512065 2.9367697 2.8973145 0.13634305 -6.415115 -1.7920756 -4.243979 3.6633725 3.7277813 -1.3573287 3.6053443 -1.1735325 3.9515347 2.0105224 1.8049829 1.2041705 4.735757 -1.1150424 2.3087597 -3.2612677 0.17545033 -0.6966816 1.8894373 3.6536875	Coniferyl acetate is an acetate ester obtained via formal condensation of the allylic hydroxy function of coniferol with acetic acid. It is an acetate ester, a coniferyl ester and a member of phenols. It derives from a coniferol.
5281987	5.409098 7.043749 -0.63286036 -1.903595 -5.8424473 -6.787272 -2.734705 -2.8291414 4.4562073 5.044021 4.2727213 -3.842189 -3.252532 8.873504 0.12072645 1.6579227 14.388532 -2.0924306 -10.644539 5.4355054 -2.507539 -11.64058 -7.6247206 0.33778524 -6.471158 0.44667095 0.39590517 9.847196 1.4838122 -2.5000875 2.191832 -0.08575539 0.13628757 7.4858932 10.165222 -1.6151638 -1.6869113 5.1170745 -2.6362967 -0.38438663 -7.5166264 3.8808622 10.637743 -2.9258504 -1.9664057 -3.273089 -0.33165663 -0.21083474 -3.5354078 3.4537382 7.8428054 -3.3413382 4.0086646 2.4362934 2.84792 10.212667 -2.0456288 7.867087 -1.422129 -1.051287 7.764751 -5.6612706 -3.9436142 12.817731 -3.7335136 -2.8544188 5.3904576 4.993827 2.4455729 -3.1587512 -3.4635363 1.9698105 -7.3945637 -1.5907755 3.9110746 -4.1761084 -2.857835 10.178172 4.9865556 6.2606015 -3.7391427 -3.6869 -0.86190736 8.039584 3.119438 -6.094295 3.3931882 -3.113148 8.811794 -2.8349948 3.215906 -0.7072944 -5.3843417 2.3037608 -5.190214 3.205633 3.0118287 2.0995977 -4.944665 -3.4595242 5.4983244 -7.8883767 -9.419595 0.25946224 8.204747 5.804811 -5.0492287 -5.484651 -3.5980759 7.49344 -6.3158298 3.5506647 5.95329 -0.07580284 8.797441 -6.524125 -1.7071221 -1.9354535 8.461326 5.708383 1.4747359 1.4166622 -5.76836 -3.7203507 8.442732 -10.146572 8.213973 3.0739524 -4.4345593 7.1601515 -0.14372802 1.4937528 -11.181502 4.520884 14.915141 3.8556037 4.9601398 2.3073668 9.795691 8.16645 -2.7994006 -2.210562 1.2710898 3.8806047 5.14336 -5.235479 -7.5639124 6.87671 -5.4609833 -1.5638182 -2.1514306 1.4601367 -7.561625 3.338344 4.483122 -0.25711083 8.057194 4.5464153 5.3907332 -4.940649 -7.160158 1.1617265 -4.0116534 -1.7432628 -8.086811 -1.8603948 15.147984 3.804256 -7.8989525 -6.2425785 -1.0952554 5.748082 3.9682758 -1.7767696 -2.7518795 -3.1226618 2.4026895 5.805414 -0.87850475 5.32001 -4.1178827 2.6750498 -8.210278 -0.06378741 3.890617 -1.0083228 -5.354271 0.5528167 4.967984 0.3240605 8.152367 4.4439816 4.17034 -3.624041 1.9480561 2.1936536 8.8466215 -0.2603418 2.1662695 3.5659337 2.0158434 0.584569 3.448359 9.475695 2.991432 1.467143 5.4643598 -1.1402702 3.768276 6.3055487 2.498008 0.51146793 -4.6710567 -6.9911513 3.8384953 2.9509432 -1.3649721 -3.6455188 1.5374051 2.2447603 3.5807035 -5.7319937 -3.297191 2.4522872 -2.5106168 -8.4023285 -3.2082868 0.9949084 1.0637854 4.324787 1.3482033 1.64116 3.8238819 -1.2517675 0.1203978 4.0552273 3.4756281 0.334893 -3.931621 -8.543989 -3.5644233 -1.7472516 -7.193995 2.626945 -3.0276601 -4.59383 -0.1924561 3.3688104 -3.7240968 -6.1958523 4.2626452 1.7492774 -5.3545656 3.5380871 2.2681222 8.810222 5.8867917 -5.370588 0.52053607 0.65803564 -8.053787 -1.6581082 -2.5368378 -0.21594274 -4.8232794 -5.1419907 3.9832132 -0.98810077 5.008126 -2.5739827 0.6090381 0.1499106 -2.331374 7.957501 6.2413325 1.1992308 -1.5115857 2.333098 -2.8922842 -3.1607838 -10.41554 -4.9156876 -1.9158642 1.5034592 -0.3295473 -6.998795 -9.962081 -1.6692533 8.034777 1.7685137 4.639896 -5.7681127 15.264718 4.110978 -3.159179 -13.538231 3.7683914 -5.5443673 3.661864 7.905357	Gibberellin A34 is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A34(1-).
3083930	8.300513 5.598011 -2.5812273 -5.214329 -6.022407 -2.577266 -5.885513 0.016847372 2.0758917 8.354381 10.706226 -10.619507 -1.2530086 19.122429 4.4163594 -2.7419255 17.549187 -2.983149 -10.724893 5.5658126 -3.0459957 -13.535076 -7.388357 -1.2309519 -9.1801815 4.1498065 0.09322082 18.778454 -0.7389349 -8.3240185 1.5728825 4.775417 -1.2357144 8.08263 12.381942 1.8864894 -0.9777457 4.9240026 -5.496116 -0.39259824 -8.126108 3.0048494 16.131554 -7.602988 -3.3235152 -1.7883544 3.1261752 -2.1151772 -0.7351074 5.4445953 6.6316733 -6.439758 4.305149 1.3945779 2.485506 11.027343 0.2766396 5.790132 -1.9105906 -0.3576227 7.753714 -8.483485 -4.9237347 12.43905 -4.1351748 -2.2810104 1.7934748 7.520785 1.5758127 -5.8710995 -4.609857 1.0820546 -10.083052 -3.673058 5.3701873 -7.1477203 -1.0260746 13.390996 7.100993 6.803701 -3.208377 -2.9530056 -0.9098371 9.752585 3.2768526 -5.1696615 3.925545 -6.54813 13.835076 -6.367131 3.7225537 -1.3705213 -3.011767 1.1843295 -0.9579327 7.3047147 0.26937708 6.1686826 -6.3199 -1.6187646 3.0782516 -16.346457 -8.243658 1.5756829 6.585983 6.5635324 -6.6493077 -11.405033 -4.503169 9.517626 -9.208789 8.286311 1.9640175 -3.6912272 7.956369 -8.574862 0.98449135 -3.4183698 6.0300665 12.054123 4.752909 4.96873 -3.2212834 -2.9434164 9.880557 -15.829877 11.682568 2.281133 -3.7995572 11.1898575 3.5902805 1.4208595 -11.989265 1.5840884 12.678116 6.7442493 4.7261505 5.987542 14.348543 12.119853 -9.742262 0.11097415 -1.0268891 4.834266 2.2271097 -10.040539 -9.926724 7.2847 -6.22727 -0.36812112 -5.385184 -4.22362 -11.506438 3.6742897 4.2970743 -2.8335545 6.179727 7.2732887 9.351152 -8.320251 -6.1576624 4.411812 -7.024004 -5.9116316 -12.57583 0.85190094 10.873151 3.5355046 -5.1893663 -3.36332 1.8607912 7.8251424 1.1009134 2.9732432 -5.151869 -5.2689404 -2.478848 8.687768 -2.7528632 3.377743 -2.2563841 5.606206 -9.979464 -1.8710256 4.844722 -0.9689622 -7.7836432 3.9838333 2.4754257 3.1467085 10.15319 6.993346 5.2116446 -8.403769 4.3581047 0.05398445 6.2839427 -3.7629228 2.5886137 3.8500223 3.469398 1.5648005 5.28375 10.0861 1.688443 4.781888 5.790432 -1.5674245 4.2443266 6.3359485 0.22698218 2.2868376 -4.7344236 -7.0396347 3.3779564 0.8235955 0.5650964 -2.298694 1.5291876 2.7113872 7.2516193 -7.435841 -7.2341094 0.8046361 -1.2717806 -9.720836 -0.3921842 0.78892714 1.6053005 3.7803009 0.49955988 2.4376702 4.3956523 -6.7091994 1.8894904 2.4690933 6.2117176 -0.808221 -1.6729589 -10.3765745 -6.372292 -0.89403987 -8.796465 2.959076 -7.5140047 -2.759166 1.2019081 7.570227 -3.619593 -5.6107492 1.0689087 2.988227 -3.244887 1.1828138 0.1863526 10.164632 7.4698944 -4.1744757 2.4646907 -2.2324734 -9.852477 0.83626664 -7.878794 1.6501373 -6.932766 -3.9636095 2.9740946 -0.70480764 4.9276075 -2.2754197 -0.8800802 -1.5042446 -1.9096336 11.441076 6.6909914 -1.563901 -3.0693195 2.1875284 -2.846441 -7.9315624 -12.625993 -3.9179301 0.17393422 -0.36978856 -0.15782794 -6.4989796 -12.515581 0.41858274 12.125094 4.9829445 3.623052 -1.6724877 15.970306 3.7459428 -4.6037455 -16.259218 3.293768 -1.9849106 1.051909 8.569388	Beta-onocerin is a triterpenoid that is ethane in which each carbon has been substituted by a (4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It has a role as a plant metabolite. It is a triterpenoid, a secondary alcohol, an olefinic compound and a diol.
86289131	7.3949895 21.650253 4.843355 -11.72704 4.4828715 -25.17822 -1.9861417 14.5789 -1.2890313 10.39889 14.675881 -17.434376 -1.5669712 2.1777198 -0.87608016 -7.3768435 4.3620496 9.183989 -34.216965 10.159803 -16.328234 -15.484721 -8.379313 -24.779852 -14.642031 14.237034 1.4290681 22.001596 -11.266426 -12.605319 1.4973587 -7.0544653 -0.67487246 16.117504 26.711956 10.854435 -7.35238 31.616285 -3.7384 9.957385 -12.437228 -11.651824 -6.8378587 -10.216762 -25.900608 1.0837089 -2.2898304 7.9755416 -3.4716082 19.075377 23.22322 5.4579916 17.325764 12.351822 20.974571 -15.306032 -0.20691329 0.99799156 -7.2502756 -11.159966 1.1003495 -25.666544 6.2670407 33.182808 6.47543 3.5590124 0.9260056 -0.9234568 11.61937 -5.997168 0.3060031 2.1742673 -20.526089 16.521826 -2.1923788 1.147661 -15.952621 19.543446 3.914877 6.2680345 -15.222772 -8.483134 -1.7795273 13.134906 2.801101 -0.900876 15.916778 9.012045 29.57301 -15.746767 3.3548174 9.004285 13.382039 -1.9454515 -3.1500854 -3.4326072 15.942255 -3.1500046 15.579359 10.758818 19.173325 12.005994 -19.47778 -4.003251 -14.282272 7.383132 4.640141 1.3876547 10.5714035 22.772394 -16.020498 9.152811 -15.474324 -2.0821207 10.696515 -3.7328966 -7.212012 7.916365 18.528513 20.154242 28.864481 7.7635555 -25.89991 -1.4936067 11.831722 -38.52617 25.93226 28.236189 -4.2346964 21.660173 23.444899 -8.478096 -16.231098 18.724916 30.71123 -3.492722 17.032623 3.5585444 35.189793 10.580062 -13.933409 2.073017 0.21461874 11.630992 35.320652 -35.072475 -12.504246 33.376564 -25.895845 5.4769864 16.174406 3.0577052 -24.661795 4.672252 -10.838676 13.092981 25.602982 29.399689 41.24565 -7.5118823 -28.939842 6.833005 -22.10647 -12.722605 16.949352 -2.9892416 30.968777 20.540329 -19.253782 11.741191 16.92812 25.798615 3.946569 0.30397165 -6.236302 -2.2771406 36.13735 14.592823 -18.974504 -20.171476 -3.6198297 3.4239185 -14.52369 1.8910302 17.389956 7.1614165 1.3297707 -3.7537494 10.693902 12.520058 8.642789 30.96678 1.4629251 -2.01989 -1.2140907 8.193999 7.3299856 12.351615 3.7308316 3.098457 -16.848265 -4.602277 14.416452 14.533301 10.285916 -9.068324 0.89667624 2.2833624 5.0123515 12.537954 -5.890942 -1.7210072 4.896161 -16.884493 -2.156035 1.7414458 -13.871167 -0.16533345 26.219889 -8.939757 -12.485411 7.1235805 -10.898234 16.210289 -35.478855 -4.323152 -15.610516 2.9446838 -9.727615 12.275368 3.6897042 9.1929655 -11.061464 -7.5460224 -1.208496 0.9314018 31.425844 -3.661893 -15.558942 -3.1819448 -3.1473713 -3.7105684 5.735254 -6.5612254 13.969213 4.802154 0.46061796 -8.905697 -5.0380034 12.021484 13.563159 -1.471971 -4.688858 5.366508 7.179852 1.07822 9.457372 -25.792189 -15.1865425 -2.7102296 -1.0598443 -13.488543 0.23537037 -9.19719 16.06671 -3.681014 6.158051 -11.501431 16.611673 -9.934523 -9.629382 -2.410263 6.6697655 -3.4927747 13.132548 31.964478 -10.989874 -20.23494 16.220709 -4.01335 -2.994545 -6.9812155 -10.699812 -4.834861 20.460716 -0.050199717 4.3132763 -9.8712 15.081524 8.5209465 16.269815 -3.4325285 20.12722 -3.4580538 9.169606 -19.878613 4.7107496 0.22596751 13.392769 13.46061	1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-).
9912721	0.71859944 10.164539 -2.1291263 -4.8625436 1.7715752 -7.489996 -9.399505 5.662185 -4.865893 4.271358 9.411447 -10.504513 3.493344 10.670462 2.3392975 -5.566664 2.3995838 2.8846262 -13.349862 5.1081877 -8.147807 -3.8372917 -0.30704924 -12.322511 -2.7360847 1.3413264 -1.0201542 10.103782 -5.8566484 -6.4788294 -2.8082569 -1.8175538 2.29525 5.781666 2.7338676 6.721887 0.76573753 9.686597 -0.28623432 1.676657 -2.643531 -2.3644094 0.63701046 -7.154028 -5.7082887 -2.9874291 7.6490583 -3.8339496 -2.1064446 3.2181935 10.872828 0.39901805 5.607443 7.273044 -0.38757885 -2.620315 -1.2174307 -7.0515985 -5.026117 -1.0642487 -1.370909 -1.8826672 -2.4727578 3.1702607 0.2810378 4.0651603 0.98184526 1.1100193 -0.35372216 2.441089 3.1087968 0.6716516 -3.4140444 1.4491727 -4.1829767 -3.249501 -6.916835 9.624253 13.16822 7.9429936 2.020445 -6.858055 0.5731877 2.5765827 1.3073943 -2.4698584 0.7054286 1.9775163 12.282305 -4.000107 -4.023258 -4.493007 1.5342864 -0.7620934 -2.2726135 0.78185266 5.8397264 -3.6550083 -4.20347 4.492534 0.58610106 -4.5394235 -6.586922 -2.773832 -2.0932634 3.0822384 3.221676 -5.62746 5.045192 5.689963 -8.157674 -0.31521422 -7.92061 -4.170852 3.74021 -1.8410616 -0.23895283 -0.24081586 2.6440604 9.302848 9.324311 -2.3722801 -8.58199 -5.735227 9.675914 -13.063744 10.897228 8.290035 0.2919426 5.711063 8.84438 -7.2738056 -8.975245 2.2343595 9.033657 5.4794583 0.510957 -5.7084856 8.018632 6.6282153 -4.3686132 1.1372801 -0.2406795 6.8964114 14.40255 -11.439352 -3.8326712 7.5800424 -8.697721 1.5525213 9.221422 -6.895718 -14.370317 1.0117925 -3.7293699 0.76605535 6.147867 5.87912 5.2252326 -6.9508734 -4.41563 1.4543189 -6.8090205 -3.7845817 9.63156 -2.7170036 11.3402195 7.6288357 -5.030008 -0.50393933 3.0679967 3.3290868 7.6280746 -3.1752934 5.799789 -4.4199505 14.076828 2.122122 -6.721656 -0.2823061 8.043211 0.77530026 -8.589961 -6.4256673 5.180606 1.4321057 -12.851945 5.129043 2.5702896 2.3117733 11.580879 6.087467 -0.7452586 -3.0209603 -7.7949176 -3.092009 4.090667 0.57963634 1.0101627 0.41246012 -4.4430866 -9.513146 3.4190736 4.3214707 0.62224156 -0.468918 -1.1115667 -5.426292 7.8442497 4.329371 -4.74578 10.15941 5.3431625 0.20992266 7.23365 1.1332482 -3.160568 3.0845742 1.81669 -3.0522597 1.6460661 -6.781133 -10.415084 -1.3076909 -13.933625 -1.3931338 9.81321 -5.949378 2.0344245 -4.3788223 3.5691087 15.218707 3.088358 -7.83155 0.38461047 1.1681364 1.2026523 1.7448448 0.57111746 -1.0954193 3.6247551 -7.0503864 -4.4082556 -0.5455792 0.27059996 -3.247402 8.185325 0.9879068 -7.0229535 4.904386 3.2765434 9.195285 6.8618364 -1.3385794 -6.1085615 -2.3545065 8.518733 -8.690941 -0.8256434 -12.212595 1.9409281 -7.1231494 -5.0168085 2.0405848 -4.7820754 -0.9272851 0.60073453 0.8156087 2.007968 3.3224168 0.36413306 0.3826455 6.7544317 11.840457 12.238197 -1.9642167 3.9250412 4.507087 4.304671 -3.35357 -12.420215 -7.9281435 -9.232841 6.4331217 8.402228 -1.8188407 4.5320635 -2.296181 8.073666 1.2907614 6.5977654 4.41014 9.301925 -4.486879 7.5143867 -6.040542 3.2362654 3.2560642 3.2707927 6.858028	Nitrosulindac is a carboxylic ester that is the 4-(nitrooxy)butyl ester of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inducer and a prodrug. It is an organofluorine compound, a sulfoxide, a carboxylic ester and a nitrate ester. It derives from a sulindac. It derives from a hydride of an indene.
91828203	-0.7467898 6.378026 -2.8572576 -5.593294 2.0475402 -5.384063 -10.046382 5.3954916 -6.590347 3.418994 7.9269166 -7.806122 0.49535462 7.5040765 3.158136 -2.9522135 0.805887 1.839525 -8.488033 4.231244 -7.507139 0.6437016 -2.6417906 -7.10595 0.12344737 -0.26808557 0.40461022 8.945773 -6.1432624 -5.0410204 -0.3316409 -1.3853225 0.9388933 5.2928147 -0.44024694 4.360811 3.8323169 2.9857805 -1.8700807 -0.9015706 -4.516876 0.035258345 5.042012 -1.0763316 -4.9664683 -1.7191324 9.001904 -5.5096035 -2.696732 4.321856 6.228122 2.0032725 3.6731884 0.99310154 -3.8231854 0.2773823 -2.6619525 -2.027195 -5.518898 -1.4996152 1.4027542 -1.9861466 0.34205735 2.5980904 -2.6600356 2.4660327 -0.81692904 -0.24274093 0.51472634 1.9620974 0.69949263 2.1371167 -1.5164589 0.12313092 -3.221377 -0.003241133 -3.6029537 8.443196 7.97456 9.702712 0.25124782 -3.431385 2.0760496 2.5408332 -0.870822 -3.2755764 1.7687894 0.1293495 11.503036 -2.8037953 -2.9199471 -6.7311363 -2.7930782 2.1289167 -0.9116168 4.2794876 -0.5023697 -0.33600605 -7.3447957 2.7039447 -4.152729 -3.5495245 -7.089693 -2.3238518 2.6942165 0.6781043 -2.396985 -4.8198156 0.29243112 3.6121032 -5.970751 -4.6588945 -3.3638651 -2.9910338 7.5449157 -3.2140787 3.9667144 3.1403368 0.25885826 8.5676775 1.3183633 -1.3966594 -6.522741 -2.015688 7.5512047 -6.5734696 7.934825 5.878353 2.6456337 2.4594493 6.5213337 0.22693326 -8.855787 4.9190536 6.0124907 1.1868932 -0.744437 -4.8412566 3.3622131 4.3854647 -3.0955043 -0.56329817 1.4708366 3.1061933 10.17381 -7.6855717 -3.4941409 5.4043846 -6.850779 1.2382123 8.640741 -5.35092 -7.51111 0.28495395 -1.7925551 -1.2061081 2.9030533 1.0359702 2.4879613 -6.2270045 -0.73906064 -1.8594142 -9.2613735 -3.2350197 3.3236818 -5.782163 10.796042 3.9411824 -2.517865 -3.3543644 -0.90243256 -3.0321543 7.0808764 -1.4704229 1.7778227 -2.6269302 4.635711 1.5916221 -7.0613146 -1.9599534 7.087415 1.9943306 -4.2071514 0.69249606 5.5902267 2.4889472 -3.5055547 4.105823 -2.2922773 1.9494523 10.008241 0.68577874 1.2063 -2.2706037 -5.2664776 -3.4805224 1.2355115 -0.7657099 -0.029114675 -1.2963972 2.3882113 -10.350447 2.4832504 4.3785415 1.5008572 4.5454984 1.642786 -1.3720187 6.683728 6.784242 -0.09522712 5.3795433 1.4406637 4.4937754 4.3664913 1.2490518 -1.6400247 1.2298491 -2.8216739 -1.6335344 3.2193167 -9.928051 -8.933389 -4.2648373 -7.5109725 -0.94366944 5.5278387 -2.5985274 1.3927466 -0.5296531 -1.4071577 8.822308 1.8880026 -2.2267802 0.5042668 2.655911 -0.4649601 2.0399756 1.0054705 -1.0661325 0.5472491 -5.4889283 -5.4788175 -1.2046632 -1.8847272 -1.5202534 5.910815 0.10080773 -6.329624 2.3113353 3.7490592 7.059521 7.5575695 -1.3188498 -7.496659 0.6221643 4.071338 -4.194195 -0.4728329 -6.559027 -0.5116137 -1.6684008 -3.2885873 5.375478 -4.8141494 -2.0954013 -3.004383 0.68223697 2.2491493 6.2503147 0.88993764 -1.9995487 -0.35656768 7.78075 13.193821 -6.2916613 1.4256023 2.1048398 -0.9938334 -1.1275411 -7.8846874 -7.2378693 -4.66787 7.3605857 7.409751 -4.2706904 4.2794423 -1.4021627 5.1122146 -0.98174274 4.9462066 -0.01609192 7.464516 -4.3443775 0.4389252 -5.8225102 0.41411632 1.7173761 1.0088232 3.5009582	2-(3-pyridyl)-3-(4-toluenesulfonamido)propylazetidine is a member of the class of azetidines that is propylazetidine substituted by a 3-pyridyl group position 2 and a 4-toluenesulfonamido group at position 3. It is a member of azetidines, a member of pyridines and a sulfonamide.
122164848	4.9087334 8.667481 0.6139659 -6.828296 -3.2930334 -7.9076467 -5.238707 5.278793 -8.886403 7.805067 10.693832 -7.000627 5.9271755 2.2726705 1.9195943 -6.118771 6.7418537 5.1300173 -13.964371 4.5573163 -2.8156533 -6.112438 -2.4701219 -10.470967 -6.9550676 4.788085 7.005045 13.34868 -6.245985 -7.681171 -2.1148176 -3.9263227 -2.4562216 6.356359 13.759949 9.025526 0.55490285 7.0981708 0.27898812 5.882677 1.2389425 -5.6261396 -0.2406858 -0.29610145 -8.24053 5.440426 -0.5619091 0.7432596 -4.273307 1.6019208 7.660453 5.1485434 4.774799 5.2522926 1.0025516 -3.862007 -3.695323 0.94764614 2.543101 -4.5397944 0.8995487 -6.787716 -0.715059 9.308571 0.57356095 2.097072 3.2222261 1.0298468 6.125034 -8.707483 7.1463046 1.135455 -6.526912 1.7072443 -2.8904963 1.1499672 -6.8087726 6.7673507 3.7771971 5.7958574 -5.92172 -1.1410961 1.6754233 9.530317 1.7201431 -2.7667062 -4.300419 -0.56761587 9.228796 -4.9953675 2.688135 4.004582 7.5187407 0.12000892 -2.012491 0.26064897 -1.2122746 -1.6672986 -1.7992204 2.2337947 4.7583036 0.50741285 -6.5516725 -3.8459816 -5.2833023 5.120623 -3.2872949 1.0572569 4.4885516 5.190747 -5.2815022 -0.37144077 -12.017112 -4.864441 -1.2506477 -0.43725032 -6.0259933 8.009296 4.673797 10.965949 11.110155 0.07562217 3.1346605 0.54600936 6.751846 -15.973806 9.385412 11.043664 -5.128515 6.2030535 9.3817425 -4.7917504 -5.1746373 2.848076 7.101145 -6.005784 1.9098531 -0.32656443 13.8947 3.7786129 -1.714147 1.1259133 3.1713676 6.727487 8.349796 -15.460348 -4.883348 7.868261 -6.517067 -2.3085294 -1.3878415 -2.5149336 -9.601883 2.688751 1.2010813 -1.0638984 0.77068686 7.9873877 13.534019 -2.2957292 -11.985791 8.367544 0.8890003 -5.3497133 7.948945 -0.65222573 4.2003813 10.590944 -4.016005 3.7356286 -1.2802004 10.078203 -0.7089577 2.8976974 -3.217893 2.3171597 12.522559 3.7963073 -6.3644247 -6.5176477 4.216358 -0.2902544 -9.134444 -0.430021 5.772206 3.728463 -6.524316 -1.4571682 2.2930815 5.7761765 4.8172855 11.624573 2.409724 -3.9096298 3.2133412 6.6579747 8.405868 2.8038254 6.3163977 1.9134737 -1.3163275 1.5654478 2.0470562 0.2658696 1.7133642 -4.897798 2.2522063 -4.158979 5.733606 -2.050702 -0.87641364 4.1231136 7.273717 -8.4043 5.4095345 -5.463178 -0.7863637 -6.537456 6.931247 -3.4094725 -2.4386857 10.402913 -6.1785336 4.663541 -13.296217 5.1653085 -6.7030764 1.4960086 -4.1755285 6.2564344 3.0012662 2.4241228 -0.61808896 -3.8590357 2.450167 -3.1176865 5.3822894 -5.4787903 -6.500397 -8.308784 -4.5630965 -1.8332295 0.8236699 -4.639171 0.7886228 4.9113545 -3.9896972 0.19519196 -5.0631237 8.760921 8.08179 1.9196441 -0.019660562 3.022471 1.4183047 -6.0179825 10.416871 -2.764546 -6.9170895 -4.93818 4.001236 -7.6672783 -3.6079292 -4.2242994 0.43378302 4.171306 9.860806 -2.3096006 7.4767036 -3.0664442 -4.8869247 -2.135925 1.1355028 2.8363206 -0.43015826 10.628482 -0.99528265 2.2325652 4.7828946 -4.6852093 -9.866763 6.8848248 -3.747339 1.4857769 6.572153 4.5814795 0.7085164 -1.2310548 8.055862 7.5448093 5.9582987 1.4389637 2.8931904 -0.7686411 0.47760966 -1.0960587 1.9696559 2.0928211 4.748294 3.125063	12,20-dioxoleukotriene B4 is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and the methyl group at position 20 replaced by a hydroxy group. It is an omega-oxo fatty acid, a long-chain fatty acid, a secondary allylic alcohol, an enone and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12,20-dioxoleukotriene B4(1-).
164739	-1.8724235 2.737636 -1.2793107 -2.444224 -0.26832175 -4.78542 -3.2270973 0.5012084 -2.4875252 0.24224041 4.557269 -5.751558 0.8617414 4.7805285 2.3113835 0.6589683 -0.08755317 -0.30721873 -7.7579126 3.2107606 -3.5926263 -3.6456103 0.16354099 -3.6213207 0.06849699 0.2195781 -0.4256683 4.476861 -1.5681791 -2.1764326 0.7725117 -1.893277 1.1051987 2.6195416 1.5160176 2.4229727 -0.66298443 1.0898681 -0.8651936 0.14766756 -1.9891908 0.39219418 -0.8219596 -2.8364084 -1.0033875 -0.8658285 3.6517196 -1.0314033 0.43411422 4.509366 3.549876 0.8922499 0.40351492 0.7938417 -1.257587 0.88108236 -1.5691167 -0.6864346 -1.2313646 -1.8694017 -2.4639196 -2.6237655 1.5763392 3.198457 -0.8691968 -0.3939368 1.7649229 1.2825718 -2.2196276 1.9927964 1.5421196 2.136216 -1.493944 0.005044192 -1.93793 -1.6263821 -2.9527447 4.756283 3.5909529 5.2136207 -0.06698843 -1.9290011 0.058303162 0.5186434 0.71843183 -2.565294 1.1099949 -0.78199077 6.314968 -1.1500942 -1.5132593 -4.4987235 -1.0683713 0.885225 0.7412599 3.1416163 0.24878402 0.98657286 -4.255208 0.5463782 1.8393896 -2.7046683 -3.626462 -2.1006727 2.978943 -0.5875569 -1.4877537 -0.22287974 0.18355696 -1.31244 -2.3354049 -3.730396 -2.951182 -0.19347863 4.153976 -2.1958454 0.9875666 0.0869983 0.8939608 3.2574239 1.0047379 0.32950315 -4.629708 -0.36084807 3.3833327 -3.3302367 2.8915226 4.883704 -2.1245043 -0.23873249 2.7366054 0.5678177 -4.440121 -0.7340866 4.1841946 1.2950579 -2.700936 -2.1050384 3.6263008 1.0938814 -2.364446 -0.81156677 -0.30969477 2.2373512 6.3825526 -5.163339 -0.9447156 0.9207927 -3.4170287 0.8538689 4.0138307 -2.1257272 -8.166401 2.2983906 -0.9965512 1.91394 3.324818 1.6192932 -0.32954794 -4.1947565 -0.5071303 0.025851818 -0.6053549 -2.879329 3.3661966 -1.4512914 6.837085 1.9105631 0.15064152 -2.2099807 -1.5314163 1.8657672 2.8184416 -0.9147631 0.14342727 -0.84148777 4.0798554 1.0898516 -3.8020039 -1.3285521 2.259093 -1.6188982 -5.2242618 -1.3646175 3.2311265 -0.04696545 -2.5249996 1.3116289 1.0079976 2.0431864 3.3419275 1.3343418 0.6253673 -1.6173546 -3.0447216 0.44350016 2.5693665 -0.075696304 -0.33661404 -1.4481415 0.88506556 -3.3494 2.522936 1.1896482 1.0970473 -0.58321685 -0.32251063 -1.2135416 3.3429108 0.48501164 1.0768584 1.988566 -0.6663245 0.8813981 0.7053534 1.3914678 -1.4876964 2.9758515 0.5424287 -1.995937 1.1796366 -3.8825464 -2.0929484 -0.12829429 -6.091248 -0.5503653 1.584831 -0.60539395 -1.26254 -0.3570039 2.5022273 5.5659103 0.10718396 -1.5138696 -0.13005723 -0.5134608 -0.59951305 0.59602326 -0.23976298 -2.0914981 0.12960327 -1.890619 -0.6361059 -0.23228666 2.3428938 -0.7063268 -0.91874576 -0.6579519 -1.6051358 1.7924397 1.7695576 4.032843 0.8693476 1.9576082 -2.0536633 -0.01712934 1.5338802 -3.4064426 0.59696454 -0.5380042 -0.1344787 -2.4873855 -2.2397594 1.8865389 -2.1025946 0.6995082 1.3425219 0.87605494 2.1912324 1.4326744 1.3199342 -1.8211303 -1.8674375 3.7601972 5.6356215 -1.0511268 2.661845 2.1199875 1.1850383 -0.64806795 -4.5314164 -3.696226 -2.55235 3.830785 5.0523825 -2.7743754 0.8887632 1.0982075 3.6905863 0.20581935 1.7307721 -0.103764 4.2507453 -3.2651334 -0.21243279 -4.3601074 0.30424088 -0.6207179 1.3926537 1.3842822	Alpha-methylnoradrenaline is a catecholamine in which the 2-aminoethyl group is substituted with a hydroxy group at C-1 and a methyl group at C-2, with configurations 1R,2S. A metabolite of alpha-methyl-L-dopa, it is an alpha2-adrenergic agonist and acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry. It has a role as an alpha-adrenergic agonist, a vasoconstrictor agent and a nasal decongestant.
90659852	1.8935639 20.694073 9.559598 -17.300364 -0.3927586 -34.560127 -5.165385 8.357291 1.0344443 12.634742 14.38461 -19.871025 -7.639907 1.6411026 3.220082 -8.342663 6.6003933 1.2929535 -47.764267 14.751673 -17.460741 -28.685177 -14.489202 -30.954023 -15.722935 18.414856 8.167397 25.361494 -9.348382 -19.7031 6.8688064 -15.673622 -0.65913105 23.484001 35.233643 14.282945 -15.11591 37.42783 -4.1547127 13.450632 -16.995174 -11.588299 -0.54674053 -3.382169 -22.799765 0.90844804 -6.015676 16.26263 -7.3377504 36.843277 24.395367 4.829687 24.024275 13.579232 24.967247 -10.770315 -0.03314674 15.239772 -2.4290454 -11.059427 4.9997864 -30.616514 5.6111307 34.624844 2.0524042 -0.397974 8.554682 1.260566 5.781982 -14.759229 1.4002967 3.1283824 -23.187384 13.501357 -4.4683914 -4.001358 -22.230694 25.096752 3.877931 8.142149 -26.006798 -12.622096 -3.437425 19.507578 12.290962 -7.070923 15.828745 9.1722 34.892567 -14.390087 4.807049 9.0540085 10.529446 2.442158 -1.0009813 -1.8665124 11.944394 3.3848028 5.128921 8.560816 23.26939 6.317675 -27.129404 -5.289508 -3.441919 12.79176 -3.100261 7.4440794 8.356995 24.333815 -18.887615 13.57822 -13.46198 -6.9042263 21.555101 -13.547984 -13.287342 16.993956 25.223303 28.587908 31.791258 12.09129 -24.640062 -4.374066 19.907877 -51.38861 32.372883 35.18751 -15.317047 23.360386 20.971758 -4.5315757 -26.50495 27.464508 41.05071 -4.0584173 11.824025 0.30276772 48.642914 15.832827 -21.284492 1.0670003 6.9547453 16.934898 46.760937 -42.89847 -19.118076 40.120296 -30.286522 3.156779 11.79008 5.770652 -27.82741 11.81782 -6.1336427 12.935368 32.484974 33.199375 51.821022 -8.881569 -41.621807 4.676209 -20.88144 -15.2132 20.79481 -0.93814427 44.894863 25.080975 -22.950903 14.63865 15.37858 30.771633 8.798621 -3.141274 -10.5072975 0.9677096 47.529 29.34317 -28.475922 -27.526917 -10.826477 4.024686 -23.735977 7.0950837 17.042225 7.1434984 -1.4679447 -7.931275 16.950268 16.784077 14.937566 31.688572 -0.4764076 2.7278032 3.0486789 14.046349 9.565497 14.616811 14.858087 4.676019 -9.342672 0.05964665 13.964062 21.445992 11.642533 -16.020872 0.8213842 -2.1487267 2.3057258 9.1593485 -1.6839739 -3.6476614 1.3127542 -21.376883 -2.5545385 8.5035095 -15.522148 -5.8519287 24.009697 -13.538424 -7.571387 13.509257 -11.46697 22.64619 -42.60976 -5.4513774 -22.62911 7.5869617 -9.471073 23.439854 2.153866 7.072548 -7.073485 -7.870042 2.7799459 -1.0596054 31.953604 0.58245724 -29.190302 -11.721479 -4.2954144 -7.065247 5.2461843 -8.823457 18.483936 9.1532545 2.1445942 -12.773707 -12.884159 15.707807 19.278057 3.40322 -8.662302 13.523262 11.016827 0.8363364 15.3013735 -29.112005 -20.536594 -3.5554495 -3.9015584 -19.71191 0.4207674 -8.784909 12.698049 -4.7541413 13.695223 -4.271099 29.225365 -12.340476 -7.4640884 -5.1664214 -1.0302917 6.114187 21.11751 40.620155 -10.272001 -13.717434 21.527609 -0.24929169 -10.736076 0.22177887 -1.9020102 -1.057277 30.707373 -1.1275357 -6.5985622 -4.912139 28.378828 15.393681 24.00166 -6.508173 36.295147 -6.1275954 9.93003 -33.36915 5.040493 -5.178389 19.038595 14.949084	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:1(13Z)) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:1(13Z)). It has a role as a mouse metabolite. It derives from an erucic acid.
5460107	4.5986094 7.651042 -1.0039668 -3.4806807 -1.8424749 -7.42841 -5.1104336 3.2514074 -2.481757 6.3603077 5.069549 -4.511163 1.0361772 3.9994884 0.3884275 -1.9398752 6.598008 1.8602984 -11.479884 5.019146 -4.0053062 -7.4017353 -3.8684893 -8.264876 -6.3995485 4.595025 3.7874804 11.133695 -2.6504977 -5.6001625 -0.16895142 -3.773954 1.0291344 7.7657447 10.44118 2.8799784 -0.6043445 8.213769 -1.9100784 2.3345628 -3.2245195 -1.0641849 3.0479684 -0.47968847 -6.2026787 -1.1672379 0.52676034 0.5880191 -1.4522114 5.3800526 6.078508 -0.5492475 6.1842175 3.5973907 3.29288 -1.3098948 -0.20301878 1.1733831 0.036639035 -2.5019605 1.9878521 -6.6989903 -0.95450366 10.9903755 -0.17119092 -2.014845 2.057606 2.3277283 4.2334228 -5.5551085 1.6989937 2.9297 -5.224882 2.0570488 1.2277749 -2.1521268 -6.2088437 7.7060595 3.3754742 2.608216 -5.4133754 -3.041709 1.3034374 6.3625107 2.5084574 -3.8454814 -0.323382 -0.7515834 9.211584 -5.7182794 2.3739648 3.532541 3.6582053 1.2658795 -2.218691 0.3334582 0.35215768 -1.8134873 0.44243187 -0.51825804 3.625356 -2.0655553 -6.9480815 -2.5249982 0.08831691 5.7044697 -2.5013728 -1.4538087 0.21863195 5.988625 -4.509359 0.5991217 -4.438465 -2.6789255 3.3596492 -2.9956822 -2.8379216 4.9902043 5.2966633 7.0348454 7.1130204 1.481914 -2.738928 -2.304875 5.8724456 -12.855191 8.874033 7.3305426 -5.0990024 7.010761 6.4459023 -2.3396628 -7.62748 4.218456 9.434776 -0.47913706 3.619067 2.1782753 10.123614 5.852166 -2.1714442 1.2137147 0.99024427 5.8139396 7.1717234 -9.75562 -5.153328 8.530986 -7.125008 2.0377378 1.0902402 -0.95260155 -8.654258 2.324291 -0.6391755 -0.20448351 6.5067587 7.4984293 10.681757 -4.26779 -13.328001 2.6922247 -3.192053 -4.9086537 1.530062 -1.895078 9.09937 8.750518 -6.4951925 2.2210133 0.77176076 7.096169 1.4779483 1.9270244 -1.8067812 0.49037987 8.892546 6.1900907 -4.6340637 -1.8026564 1.7308532 0.3762176 -8.401161 0.8879271 6.126082 1.42519 -3.1335857 -2.301242 2.4532847 4.4501133 4.4541955 8.821641 1.1502215 -1.7332776 0.28665182 4.7103353 5.717373 3.0869758 4.3764677 2.868336 -0.6085578 -0.9732135 3.354673 4.9267654 2.4622083 -2.4824557 0.5229467 -3.162914 1.910209 1.0124843 0.030242741 1.5221465 2.4594872 -8.091305 3.2129695 0.54855835 -2.1397986 -5.6215467 3.7108154 -3.281441 -0.10804052 2.7597501 -4.826845 5.50054 -9.560145 0.3434627 -5.4989424 1.8295025 -2.5593162 3.1910357 3.3435261 0.0056105554 0.60968226 -2.1546812 0.48719722 0.68662673 7.378328 -0.49082622 -4.883138 -4.6644106 -2.5495875 -3.5958822 -1.1165686 -0.8560169 2.260544 0.33193973 0.23955461 -0.59094095 -3.2624874 1.0818683 7.1562133 1.618145 -2.4980357 2.60587 2.5634098 -0.66885006 8.219154 -5.4291797 -6.116449 -3.2994354 -0.0104777515 -4.8325777 -3.3083801 -3.241763 -1.0286477 0.50664896 4.9127746 -4.816761 6.4415727 -1.820821 -3.7642334 -0.97677314 2.137168 2.916122 3.121028 6.6029754 -1.4628721 -2.3135862 1.5708472 -3.4582906 -8.186246 1.3777181 -0.26220566 0.57994723 4.216216 -1.3465402 -3.585049 -2.9554114 7.914331 4.3742146 4.1063976 -1.3305116 8.316082 -0.99918354 1.1018074 -7.444328 4.4787574 -1.5126382 4.062751 5.0282135	15-dehydro-prostaglandin I2 is a prostaglandins I. It derives from a prostaglandin I2. It is a conjugate acid of a 15-dehydro-prostaglandin I2(1-).
91819843	5.6668916 21.097572 3.3011286 -6.7315164 4.840986 -25.42894 -3.2872205 13.968792 5.419757 12.490554 15.960784 -14.037048 -0.08856022 10.702834 6.7166123 -7.690747 8.2046175 -2.019137 -34.194378 15.969489 -19.792946 -17.535547 -19.344522 -15.726857 -17.989038 5.6204295 5.2665024 19.453033 -7.278436 -14.12104 0.4293066 0.41077292 2.7719598 16.519167 21.659786 8.292634 5.0733547 16.01645 0.14077194 2.2133665 -10.980531 2.123258 -5.883125 -8.289441 -18.538189 -0.28108653 7.9142303 -0.43547577 -1.9241079 9.6122465 20.581562 -0.8384966 10.78201 10.672706 17.315071 -4.2588224 2.4281228 0.0970648 -7.8336134 -14.064828 4.0466647 -11.427947 11.860616 16.846912 -6.747856 -0.4995939 6.946092 3.4817007 5.2974815 2.3671308 1.2685783 9.604553 -22.54308 7.776986 -1.3107998 2.7501981 -20.304552 10.08493 6.2770057 8.259779 -8.219961 -8.279443 -0.97401875 10.073454 2.0355766 -3.8265958 10.16234 5.061719 16.750015 -10.859909 -5.4820166 -3.3553107 7.0680003 4.2390566 -6.5267005 0.44488126 13.871763 -2.14289 4.045553 2.4180853 10.467616 7.3123665 -11.290371 -1.9455729 0.35726172 -2.7836888 0.3192769 -0.26116177 6.323497 20.930788 -17.93525 -6.47424 -13.352188 -3.7822342 13.5439825 -3.2742891 -4.1962357 3.4075758 12.495038 13.994043 16.647448 -1.6937293 -22.912334 0.6379635 11.587352 -21.954292 29.715994 15.136626 -5.3860965 19.682798 12.824865 0.76222587 -18.942198 18.749819 25.945215 -0.19093661 7.0811834 0.1497646 26.986023 16.984652 -0.55573153 -5.328897 4.2366896 16.169842 26.130175 -23.6098 -7.51342 25.292849 -23.359701 2.9809265 14.716468 -1.0023967 -24.344227 5.148734 -6.541879 3.8710358 17.363266 20.310383 22.996275 -13.369204 -13.011542 1.9619602 -20.491323 -9.954131 7.8127394 -10.746109 30.130552 11.785248 -15.056972 -3.4203784 5.1653967 13.168861 11.65135 -5.854589 0.5644431 -6.9048457 23.621494 9.446207 -1.8596263 -3.7521343 1.8902254 -3.0468624 -7.436262 -1.6097015 15.235733 1.6179626 -2.7043133 -4.1479316 1.6897583 -1.6467571 16.186428 11.020168 4.7864184 -6.340943 -3.0890412 7.6215587 4.314457 -4.7121363 -2.0982752 -1.7407575 -6.249633 -9.260079 12.037131 15.775355 2.0052152 3.87879 2.9652588 -4.911241 12.880566 11.762143 5.030116 4.414533 0.13819832 4.168443 1.2690579 12.665196 -4.443376 8.498708 11.442401 -0.70871305 -3.4627967 -8.890406 -8.175565 8.003561 -15.378722 -8.95114 -6.123554 2.40162 1.9029713 -1.3523053 0.5238711 13.531017 -6.4676666 -5.7187543 0.13636124 0.55106366 16.056734 -4.9558935 -4.040568 -6.6858635 4.7506666 1.1504494 -0.8801327 -5.462165 11.686085 -1.4717765 -0.29567605 -8.972253 -4.071015 -1.6580738 14.110938 8.453999 5.701217 1.1936457 -2.618719 7.4687667 4.8893666 -19.187996 -4.770293 -1.8682152 -3.1492095 -8.485929 -5.973858 -1.8970487 5.424218 -2.2925637 10.972968 4.1345186 7.9958553 -6.627189 0.46467388 4.8912354 12.177713 -2.2430055 21.846676 5.1851125 -1.7262013 -10.873917 -0.34607306 1.9962393 0.28571522 -4.348965 -8.326594 2.9581418 12.092459 -9.563474 -1.2104251 -6.1768346 9.106267 -4.9862456 13.551382 -4.168481 14.782397 -7.4097786 1.0082266 -17.256836 -3.9580438 8.4730425 5.795153 6.309375	4-methylpent-2-enoyl-CoA is an alk-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpent-2-enoic acid. It is a methyl-branched fatty acyl-CoA, a short-chain fatty acyl-CoA, an alk-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 4-methylpent-2-enoyl-CoA(4-).
3016406	3.4740345 4.012115 -2.3684344 -0.9542468 -0.11266054 0.2784415 -6.166908 2.8103554 -1.2426099 1.8654635 3.4921613 -3.6257102 -3.37447 5.097753 -1.5397675 -1.0702894 5.2750335 1.1067007 -3.0127475 3.5892022 -3.2629602 0.13666812 -6.8837404 -3.2592216 -2.22242 -0.553002 -0.29575175 6.0110703 -1.5163214 -1.4021482 2.4172044 -0.7572586 1.1910114 4.290446 3.9926026 -0.9122319 1.7678056 2.6095297 -1.9320256 -3.390786 -3.3423612 -0.53848714 4.006359 0.92856234 -1.335095 -1.1428704 2.6850512 -3.9959595 0.21546917 -0.3773161 2.20607 -0.8038916 2.1512578 -0.7640635 -2.8056767 1.666859 -1.1496518 0.05794745 -2.5711353 -1.2146229 2.9127014 -2.1210835 -1.0533862 4.7587214 -0.29976326 0.3529676 0.6712316 1.5105286 0.9573648 0.14940234 -1.2171029 -1.4142694 -0.34456533 -0.6203476 0.9005452 -0.9093269 1.0509812 8.3850355 4.3284583 3.2375956 -4.013652 -3.2965698 1.1363387 4.056438 2.1318548 -4.6482677 1.4480373 -0.3972412 8.029574 -4.5835667 -1.151334 -0.7087159 -1.9744651 -0.8957391 -5.0057197 2.280252 -3.484205 -0.8724203 -0.87946784 1.9213958 0.85071665 -3.5251017 -3.9689345 -0.8418871 2.7938597 2.5035167 0.4618025 -1.0091959 -1.2320079 3.1840515 -1.356187 0.448947 -0.1467227 -0.009301916 7.429707 -3.8466964 -2.46729 0.54926765 3.9818313 3.8754025 0.059817772 0.2582055 -3.770576 1.220388 2.1091526 -5.236871 5.7041736 3.392572 0.03478404 3.223629 0.98617476 -0.63426214 -6.322983 5.4075537 5.9912977 0.7498788 3.393159 1.8029611 1.7245175 2.6871471 0.7321848 -0.2960651 2.7513912 3.03689 2.2407334 0.34206393 -3.956812 7.254617 -3.143618 -0.8254727 1.7936171 -0.23173168 -0.4004001 -0.30091923 -1.8735362 -0.07023682 2.268707 1.7968484 3.0910766 -1.3480606 -3.6154063 -2.0208716 -6.506547 -1.9859246 -0.8096238 -3.9499636 8.094055 3.7018318 -2.0750146 -1.6983794 -1.6511382 -0.26781163 3.982508 -2.0263002 -0.28242308 -0.41498226 -0.45803314 2.2107897 -2.5879734 1.6883918 0.8423397 0.82610667 -2.6166706 0.099899456 2.5087547 0.9102244 1.2665586 0.51546985 0.47715965 1.5942224 4.5042486 -0.7988239 1.1988833 0.52812 -1.9398041 1.4100623 0.013033502 -1.017369 1.5016378 2.4231985 2.0697494 -1.095176 0.113959566 2.5647583 2.1689088 2.2671537 1.6996288 -2.1728473 -0.82572645 2.6410146 2.029574 -0.94469076 0.5113386 -0.41361287 2.0667536 -0.23780166 1.9011916 -4.1118546 -4.3112326 0.7484706 3.916761 -5.350967 -2.7222638 -3.2921236 -2.7880468 -2.4359396 -1.2220182 -3.2172797 -0.7878312 0.37741634 -1.3807508 -1.0735579 2.9217372 1.6478449 0.7966244 1.5013537 0.73454314 2.7221112 -0.81171155 -1.5651635 0.46050656 -6.9211993 -6.2125244 0.5768687 -1.3619827 -1.3430812 2.1123602 1.2540942 -4.9526978 -1.3177862 6.298663 2.713503 5.003131 1.1002854 -2.1297388 1.9933378 2.934958 -4.8032846 -1.9450953 -4.0563717 -2.0599933 -0.75940055 -2.531006 1.9413449 -2.7756975 -2.146208 -2.26063 -0.77846944 2.9169497 3.9002335 -1.1732292 -0.8182831 -0.44481614 0.49991804 6.960134 -2.572515 -1.5522832 -1.5168768 -5.3923903 -1.125886 -6.350882 -1.629377 -2.669337 2.4577334 2.3516805 -3.3408556 -2.6057296 -1.2716434 2.2367842 0.08071857 0.7985588 -2.54655 6.901064 -2.0832527 1.5820459 -6.615637 0.66036266 -1.075691 -2.2652042 2.9147735	3-amino-5-morpholinomethyl-2-oxazolidinone is a member of the class of oxazolidinones that is 3-amino-1,3-oxazolidin-2-one substituted by a morpholin-4-ylmethyl group at position 5. It is the metabolite of furaltadone, a broad-spectrum antibacterial drug which was widely used as an additive in livestock and aquaculture feed. It has a role as a xenobiotic metabolite and a marine xenobiotic metabolite. It is an oxazolidinone and a member of morpholines.
4124016	-4.1356893 3.168012 -7.103058 -3.306401 2.0504394 -14.315738 -9.799395 4.4373527 -3.6345544 7.1420693 11.928187 -13.560357 -0.111631766 8.758503 9.9633045 -4.277329 2.958077 -2.0232062 -19.560143 5.953657 -9.779843 -5.863779 1.2917995 -7.2825093 2.8504174 -3.2935698 -0.20946565 8.698699 -9.083478 -8.255816 -4.74112 -1.9241778 2.8423796 8.336209 -2.2543883 8.057347 -1.9947689 5.182794 2.346929 -0.5572102 -3.3764372 2.5038366 -0.23381451 -2.3987794 -3.2518466 -1.3585374 13.801937 -7.876418 -5.696407 9.740275 8.583199 2.3546383 7.301883 7.280846 -0.63920295 2.6663969 -10.491051 -2.4329376 -7.5721927 -4.0215383 4.9661756 -0.9693771 -0.47430453 -2.5598133 -7.335459 2.9418654 4.332623 5.3548784 -1.923719 5.2159677 6.6658072 -2.4873068 -4.75176 0.5102896 -6.3484597 -5.448007 -10.343586 8.956411 15.720044 14.97648 2.804369 -9.102705 -4.536498 4.3740587 -1.1584101 -2.0541694 -3.6548505 1.834842 11.036659 -1.5589565 -1.4454755 -6.6778574 -7.1697745 3.6352134 1.3801223 4.1536193 10.360898 -5.066924 -8.279969 3.9550226 -6.6004186 -3.6030605 -11.086132 0.7591615 5.8403406 -1.9312526 -1.1371654 -8.810917 4.77253 1.9129287 -16.39607 0.44414386 -3.6662633 -4.283353 10.29491 -1.5268294 5.6833825 1.0901574 -0.9931626 14.151805 6.952749 -4.962722 -7.855347 -8.648836 12.042625 -4.657647 9.959804 7.3623466 -0.40546286 6.1939616 6.099142 -0.41644937 -7.819091 4.614244 6.2112703 0.7402571 0.1880644 -10.569508 5.104625 9.474417 -6.837333 -4.3228188 -0.51875395 2.498853 17.44661 -4.952695 -6.3914733 5.9016824 -8.463728 -1.880443 13.42333 -9.351427 -10.3338175 -2.0391626 -2.3922749 0.6795163 6.8259077 -0.11272769 0.5992482 -5.1639686 -1.7736635 -1.4784697 -8.61646 0.315726 11.08067 -6.8193655 12.570629 4.554156 -6.955088 -7.3020835 4.020221 1.6151198 10.214704 -1.6439314 4.109077 -0.4471259 12.100797 5.608222 -6.557498 -1.1471282 7.8807344 4.0777593 -7.408367 -3.7367747 4.8882637 3.3032663 -8.636227 5.9249935 0.72370845 1.2343581 13.432217 2.1167965 3.64725 1.2277613 -10.592329 -5.004093 5.930154 -0.08007194 -2.3711965 -5.91934 -1.9942379 -19.763596 6.325695 6.795885 1.604513 4.5389814 1.2546515 -2.4730072 11.363643 7.6770387 -7.9432755 12.241089 0.3961844 5.365882 7.013878 2.9079611 -0.9280503 4.3029184 -4.3081455 -4.4327536 -0.5007237 -12.547746 -10.561494 -2.0131872 -7.124023 -2.3992774 11.467387 -3.1856554 5.1327205 -4.442492 3.605465 16.93846 -0.112733096 -1.4974492 -3.596098 2.9031153 -1.5762461 0.03095762 0.5148455 -3.6270297 3.7523198 -8.988778 -4.1811137 1.1176027 -2.64021 -1.4531181 11.437144 -2.8742416 -3.1814644 4.5881314 0.8181646 10.047108 7.836098 0.26673514 -10.995712 0.5230212 3.510102 -6.335761 3.6862016 -8.634209 2.9223416 -8.407829 -2.721249 6.784254 -9.052426 -1.7717414 -2.8249426 7.1413927 0.9998099 8.859577 3.2036777 -3.5202339 2.015838 18.82599 15.014629 -6.9753 6.816864 6.4947443 6.5564303 -1.2191939 -13.102884 -11.102742 -5.9477696 10.261717 13.972885 -10.299507 10.788373 -1.552478 9.486922 -0.24766259 8.695934 -3.3635588 11.212029 -3.9413004 1.6029212 -6.5805016 0.60224414 3.588488 6.906936 4.8946323	Lissamine fast red(2-) is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. It is a conjugate base of a lissamine fast red (acid form).
252379	4.6778636 5.7423034 -3.5325897 -1.1367582 -4.70932 -4.6715612 -5.523782 -2.0300748 2.3601036 6.655754 6.5400805 -5.3622503 -0.41051912 12.245104 2.1319766 1.1109542 9.998314 -1.2170502 -8.253691 6.9450336 -6.097211 -6.9351845 -8.71958 -0.074463665 -7.01571 1.0077797 -1.7657893 13.023487 -0.021456987 -4.692918 0.030274391 1.111805 0.33665466 4.771846 9.012823 0.33919862 -1.2644695 3.5522249 -3.3841684 0.27855864 -4.966006 1.7598659 10.047433 -1.8789463 0.077841625 -3.3205214 3.402491 -3.0397487 -3.801268 3.5730357 5.1701636 -3.8213153 3.0209146 -0.48547214 1.0472348 6.322735 -0.20818654 4.2664356 -2.075897 0.43429515 4.414704 -4.1285844 -4.3625154 6.2840476 -2.3349514 -0.9043083 1.727824 4.9113536 1.4112791 -2.5008078 -3.0978317 2.0284784 -2.2909856 -1.7004246 5.6867785 -5.6419067 -1.0925386 9.848547 4.7377005 4.774347 -2.3778088 -3.6799603 -0.46425873 7.104321 1.8953375 -6.080361 3.7766683 -3.3466332 13.336344 -6.4695425 4.416242 -2.2994013 -3.8411255 1.472625 -3.5708108 5.7482305 -1.7135572 -0.14591928 -4.3206325 -0.6792663 -0.5054626 -9.484353 -8.632217 -0.2372677 6.1063066 2.651536 -4.993981 -7.717938 -5.5494905 7.721461 -8.367211 1.9847138 5.202574 -0.2859034 7.36117 -3.7453897 -0.9895778 -2.7257183 4.234448 6.1752524 1.9515442 2.4202883 -5.4500284 -3.5067894 7.694045 -8.944671 7.8741264 4.5535 -2.711788 9.230936 3.9279509 1.8857456 -8.559299 0.76906824 8.743174 3.8200169 6.8351817 4.0023446 7.127549 7.3957286 -5.2771893 1.1811657 0.90561444 5.61392 -0.28899616 -2.4884236 -6.3700175 4.5655446 -2.4646015 -0.18955871 -2.5213492 -2.6116247 -6.312296 1.2169361 2.1622603 -1.7316899 5.8578367 2.9010122 3.5989716 -3.1863337 -3.5890627 2.149751 -8.586855 -3.0715652 -8.787056 -3.5537155 6.962636 0.23010312 -3.8238974 -2.1775002 -1.1721137 1.7838767 1.6784761 0.49849623 -1.8589678 -3.0556087 -0.9358862 5.7841034 -1.5714004 4.8370004 -1.8868089 5.458642 -7.8637223 -1.0356915 4.950236 -0.2459208 -1.9739978 2.320574 1.15599 1.8308585 7.391506 5.5641475 6.4827423 -5.2696686 0.4681003 1.8359902 7.5499268 -0.60693616 0.7311266 1.7209469 3.2516577 -2.2064927 5.611705 6.1125774 5.536986 6.397211 2.7595484 -1.9955165 0.9016264 5.4297667 -0.3753068 0.24957155 -2.674461 -4.485275 3.9241095 1.542434 0.28727582 -3.7916667 -2.0737472 2.6179953 5.399413 -7.1640015 -3.356136 0.7284944 0.57602245 -6.773714 -0.2196061 -0.3231843 0.61925185 1.4934415 -0.76896495 -1.1359283 6.046566 -1.8211856 0.7023339 2.8531475 2.6590304 1.1713156 0.3245861 -6.8849 -5.432998 -4.4652815 -5.7648735 2.7336543 -5.768079 -2.5072467 1.9081844 4.9458704 -1.0989697 -4.0385394 2.9284842 1.350789 -1.0812109 2.0248086 -1.2243241 5.4077764 5.1497903 -2.5592644 2.366224 0.4904418 -7.038789 1.2983167 -4.785144 1.8200421 -6.885153 -6.1239634 0.7414128 -2.6644166 3.4313934 -0.6587982 -1.0427428 0.40661168 -4.369699 8.04489 6.682637 -1.6547657 -1.3165009 -1.3170506 -2.7618139 -7.6762667 -9.178251 -5.30636 -0.8126895 2.306072 1.1459463 -7.6628838 -9.874422 -0.15263568 7.71394 3.6452935 -0.43006554 -2.0058758 10.430898 1.2594877 -1.8371627 -7.7418857 3.134249 -3.3325255 0.26688093 4.7053623	19-hydroxyandrost-4-ene-3,17-dione is a 19-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid and an androstanoid. It has a role as a mouse metabolite.
60815	1.703957 6.0540333 -0.72177935 -4.8298535 -2.6846268 -5.3227663 -6.4749517 1.1747247 -6.473207 4.8100424 7.2742414 -6.121264 0.8362981 5.0964007 0.7474106 -3.2908542 6.986734 0.4972634 -7.1383185 6.6080446 -3.9457726 -0.6986855 -3.289121 -6.6934133 -2.0449553 -1.0387362 -0.42787233 8.516174 -2.5229266 -7.9209757 -0.5698073 -1.8453649 -2.0020776 6.9392734 3.1814601 2.969748 -0.007206157 7.864337 0.9954135 2.3487248 -4.5478377 1.8100972 5.211212 -3.1525438 -3.8455882 -1.4768264 2.6976762 -3.6241713 -2.0058393 2.985556 7.423286 -1.6490756 2.323047 2.7087717 -1.506447 1.7908242 -0.43704253 -3.4733164 -5.3483834 -1.3527069 1.3221552 -3.6109743 -0.80764043 9.446115 -3.0319302 2.3108633 -0.7532384 -1.5641422 2.705053 2.377964 -1.4071419 2.474135 -4.7763987 1.0660605 -0.9492068 -2.3288393 -2.4210248 9.289622 4.662484 8.095828 -3.0586655 -5.618346 -0.64711475 5.466455 3.299983 -4.800647 1.0074395 -0.5592564 10.481405 -1.9658787 0.42992276 -0.50908107 -1.643578 3.9025023 -1.5017486 4.856749 -1.8054953 -1.3317497 -2.5063324 -0.63026655 -1.5221196 -5.893909 -5.5412426 -3.1567554 -1.1172466 3.4273036 -0.13465814 -9.121667 -1.6091754 7.0783954 -3.4363544 -2.1443226 -7.037425 -1.3425106 5.751794 -1.7961991 1.841199 3.1511333 0.3356922 4.6795197 2.3373516 0.328207 -4.1423306 -0.50204617 7.4340534 -10.874294 8.329157 6.3405843 3.4431643 5.5511823 7.7210093 -1.519086 -12.18842 8.382113 6.5242057 3.0061336 -0.23539062 -0.19817764 7.2981515 4.094873 -5.1357307 1.0143324 -0.31540197 2.5776603 8.479095 -7.416429 -4.1567855 5.1214085 -3.3974895 3.2254453 3.5752873 -3.0815504 -7.9807553 2.7291718 -0.88376176 -0.0126309395 3.4042106 2.9753778 8.197487 -5.879854 -7.9465394 -1.5405033 -7.616387 -3.529329 0.28686944 -4.2518883 13.276979 7.0939016 -7.383093 1.34157 2.4142246 2.41333 3.8338614 2.6787922 2.454501 -2.6999934 6.1827254 5.5561395 -8.285941 -3.121062 6.2550173 1.6326445 -6.4112787 2.568044 5.124421 0.6965233 -7.6299734 5.8699684 -1.4454103 2.5413673 7.394937 1.5726272 3.298518 -4.2837677 -2.3884244 -2.3689938 7.0280533 1.3324898 1.053912 2.3893638 -0.4313751 -3.519607 1.7321095 4.8768797 2.8556058 1.9581181 4.946666 0.9684126 2.8403068 6.911622 -0.92218256 2.050901 1.5735939 -2.902533 6.6550364 0.13026789 -3.9088957 -1.8881383 1.515407 1.6062429 3.9975948 -3.394055 -6.1485896 -0.9769495 -9.09437 -0.92127675 2.38456 1.3205113 -1.1202198 0.7267052 3.4367166 4.5115194 -0.75712514 -4.0836153 1.3884276 4.3770237 0.04443962 -0.35892478 -2.549248 -3.196842 0.28736266 -2.2124538 -4.726222 -0.100583434 -5.5348153 -5.0447445 2.5894556 1.7017893 -7.23295 1.3167583 5.413758 2.7921057 3.8691502 -2.1487317 -1.1606846 2.012128 3.4565709 -3.7718065 0.30340117 -6.5269203 -1.6497982 -2.9176428 -4.544382 2.1360476 -1.7079524 -1.349876 -2.6792011 -0.92711556 3.4012513 1.9763418 -1.692025 -2.0767848 2.9188747 8.026743 8.750098 -3.3061695 -2.6556702 0.6987837 -1.3788445 -3.152487 -11.622086 -3.6553993 -5.731357 3.3590426 3.76262 -1.0005221 4.912856 -2.5925946 4.3437886 -0.97792023 5.561765 -0.21466954 9.956634 -2.9375098 1.5629488 -7.9613543 1.5555985 -0.5631672 2.0715804 7.2001467	Remifentanil is a piperidinecarboxylate ester that is methyl piperidine-4-carboxylate in which the hydrogen attached to the nitrogen is substituted by a 3-methoxy-3-oxopropyl group and the hydrogen at position 4 is substituted the nitrogen of N-propanoylaniline. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It is an anilide, a piperidinecarboxylate ester, a monocarboxylic acid amide and an alpha-amino acid ester.
7084	2.6255827 7.310759 -4.966698 -3.3116581 2.2311249 -3.143468 -8.415592 2.5416172 -3.462519 4.075027 6.857603 -8.629862 0.35648638 11.864965 5.326618 -3.8279347 2.8191948 -0.26950476 -9.53806 2.9562838 -3.4683895 -3.9999387 0.93678737 -3.2591221 -1.1757846 0.5126246 -3.3444283 4.0081124 -1.5265741 -5.7305603 0.2929632 1.9785366 3.007326 5.711399 1.2455548 4.29992 -1.3558934 3.267949 1.1201307 -1.7637717 -0.72414696 1.8570335 0.22649655 -3.879955 -0.095738634 1.3074849 9.606222 -5.904508 0.38855565 1.9113404 5.585087 -1.6477232 4.4774976 4.1875567 -0.81769544 1.0453136 -2.0967293 -4.897506 -4.7020173 -1.1453719 1.1846275 -2.6560235 -0.56895965 0.58445215 -3.3759742 0.10603058 0.6889261 3.6240072 -3.7772057 2.53398 2.14996 -0.49439114 -3.6628726 -1.9860989 -2.4993339 -1.8443027 -4.7509303 4.8694334 10.588939 4.428752 2.9786243 -4.1352997 0.75223684 1.8376057 0.056163907 0.85439515 0.16597678 0.2570036 6.255918 -3.6123881 -4.196748 -6.0898294 -1.012899 -0.7004117 0.4905193 2.4698493 2.3629975 -0.16075876 -2.9800925 2.3897247 -1.895224 -8.978892 -4.320186 -0.61293113 2.9209232 0.56050444 0.9002702 -3.9795501 2.9758618 1.394902 -6.375985 -0.28353086 -5.6190195 -3.5273905 5.785163 -1.659633 2.1872957 0.5211662 0.25665468 6.813778 5.554594 -4.0936294 -4.4527106 -2.1619086 8.185907 -6.941224 8.610304 4.595654 -1.7513218 3.2412305 2.794427 -1.1315132 -7.248859 0.34623355 6.6938286 2.8962736 -0.08923823 -4.143368 1.9428955 5.5931177 -3.4003067 -1.8431195 -1.9842073 2.9825692 8.374913 -3.4554753 -1.8323247 3.513693 -7.617159 0.28158727 7.0854173 -4.7063894 -10.889681 1.0018181 -3.826388 -1.9560039 1.9649522 1.8435935 0.011044504 -7.707866 1.9463141 -0.6579823 -6.809443 -1.175655 7.2565765 -3.0661893 6.96831 5.335984 0.5432495 -2.063398 0.9665338 -0.8351061 7.102571 -0.85890377 4.5837283 -2.1623528 6.091593 1.1706069 -2.5581844 2.838273 4.8923383 -0.049323335 -3.9606476 -5.7565284 4.204999 0.0680217 -8.186041 4.873262 -0.50584304 -0.28505784 9.4630785 -1.2891488 -1.4817531 -1.5655005 -4.775092 -4.214496 -0.73309004 -1.9325566 -1.1611075 -1.6963187 2.7937493 -7.977051 0.7106589 1.1484883 -0.7033597 1.8248574 -0.8133704 -4.0616136 6.920356 2.3737535 -3.0765765 10.074167 3.932074 6.5866218 5.2511997 3.0969336 0.12644213 5.524892 -3.6329107 -3.8098538 2.65109 -11.477268 -6.2509527 -5.0044107 -5.8364577 -0.91534495 9.879162 -7.5479913 3.4259892 -6.0525126 3.017311 10.211459 2.6354465 -4.8485823 -1.1244891 2.1629744 -2.8402514 1.6715634 4.6261396 -0.6259138 2.9322166 -7.799136 -3.2766988 1.2710238 -2.5324197 -1.8427738 6.320902 1.6606874 -3.5627575 3.1259422 0.0507818 6.1833034 6.2089396 -0.005114466 -3.7703917 0.8879088 4.0722494 -1.6175953 1.1852076 -11.102884 1.6575397 -2.7407265 -6.584297 6.1812444 -5.546929 1.0178999 -2.5434575 1.3962603 0.4636084 6.9868984 1.713294 0.55140483 3.025491 7.2404327 8.842945 -6.624279 5.373913 5.564989 1.1287438 -1.2454405 -5.011359 -5.8080535 -1.1437919 7.38222 3.0818079 -2.0130124 4.1411805 -0.5238459 2.2053485 -1.5039706 1.7042732 1.730953 4.6145706 -4.0624595 2.9475985 -4.8882647 0.5780886 3.8584883 -2.035577 -0.23926118	Tolonium is an organic cation that is phenothiazin-5-ium substituted by methyl, amino and dimethylamino groups at positions 2, 3 and 7 respectively. The chloride salt is used as a histological dye.
464	-0.9256537 3.6124544 -1.283129 -3.1435413 0.42396653 -5.116009 -2.614313 3.1464398 -3.5012014 1.7704693 2.3365855 -2.349462 0.5934645 -0.33464178 1.4937265 -2.417006 1.5058086 0.36955693 -4.395918 3.1795301 -3.0519333 -1.9397278 -0.69157875 -5.0757685 0.13802803 0.026829123 1.2280191 3.042368 -1.4027591 -4.428608 -1.6124673 -1.7007782 1.4139972 2.7632108 -0.48799387 4.040531 2.3041718 3.0026827 0.2871934 3.2940705 -3.3288424 1.9477643 0.90844476 -1.1399068 -3.6374846 -1.0143058 3.0566235 -1.2296752 -1.6022468 2.3086634 4.4604673 1.1608034 1.7160697 2.6756873 0.08590183 -1.4206415 -0.00284848 -2.2792368 -2.3217404 -0.44005927 0.9296263 -0.9521993 1.6982623 1.5552745 -1.660247 2.1616476 0.17159948 -0.22018972 -0.28865045 1.4547659 0.74236107 2.719373 -2.861148 1.4201233 -1.5030186 -1.0183213 -2.616962 1.039674 1.4793249 3.5306284 -0.38727292 -3.4365659 -0.15941122 1.5562757 -0.38027784 -2.451245 -0.04424583 -0.5191947 2.9486501 0.11675453 -0.6921592 -2.2239895 0.072931275 2.8225036 0.52494544 0.02117239 0.1389054 -1.849843 -3.7654598 -0.7270624 -0.82457924 -0.5872552 -3.0334055 -2.4291747 0.98927075 -0.026141934 -1.1376575 -2.451633 0.3503866 1.4884022 -1.131602 -2.706882 -3.239932 -0.95367837 2.3674548 -2.4780617 2.622884 2.3493986 -0.8482462 3.3070297 0.55189866 -0.9917379 -2.0659442 -0.86096334 3.5976675 -3.308714 2.8687963 3.6191971 0.03187585 1.0151619 4.1208186 0.8665662 -4.1688895 2.2721844 2.9225726 0.95698637 -2.060665 -2.904978 3.198372 2.1264896 -0.84958696 -0.95609033 0.24633752 3.091929 5.7160497 -5.0443473 -0.9161188 1.6977487 -3.5863774 1.2510377 5.1328053 -3.382083 -5.17892 1.5574942 -0.3243361 -0.18039885 3.1446612 0.42132044 2.2603898 -3.9886794 -3.585823 -0.8035948 -1.912249 -1.9953516 2.234119 -2.8429182 6.7390084 2.3182497 -3.4774332 -1.6605493 -0.8706564 -1.1440557 3.8082411 0.8050192 1.8559812 -2.0301878 4.0552063 2.1252325 -4.566562 -2.4052222 5.5518227 -0.86407745 -3.578101 1.2719846 2.658682 1.9964033 -4.16139 1.2131801 -0.69744676 1.3299549 4.742092 -0.5044181 0.112912185 -1.8800842 -3.649223 -0.8007209 3.837762 1.5442768 0.40893853 -0.957854 -2.3412347 -4.617444 0.6075902 3.295106 -0.8461438 -0.21416749 2.4876232 0.29854238 3.5711317 2.6857245 0.23522447 3.6307468 0.93731487 -0.96041065 3.9457264 0.36316386 -3.9117346 -0.18796659 1.0990756 -1.1761258 1.0832545 -0.6852045 -4.1930327 0.113010824 -4.1671815 1.2753756 2.3825884 1.3253796 -1.4674268 -0.4222134 0.24941444 3.6457424 -1.4262042 -1.4259193 -0.4964408 0.81574297 -0.7021588 -0.0127967745 -0.18123673 -0.3906263 0.99606144 -0.9825948 -2.438476 0.69666064 -0.5819118 -3.2103927 1.6653024 -0.1346785 -3.6675146 1.6616541 3.9058273 3.338183 1.0731006 -0.29865167 -3.0587173 0.105244756 3.661583 -1.8306798 0.4663643 -3.3730185 -0.22112793 -3.1243181 -2.5519817 0.5948382 -2.8484097 -0.713987 -0.3813837 1.1987377 1.4343184 0.60309213 -0.17370811 -0.10825444 2.954159 4.861062 4.915814 -2.6717303 -0.30634332 1.9672369 -1.4162188 0.07915062 -4.488097 -2.3013594 -0.7962122 2.5935354 2.2730699 -1.2764255 2.5849295 -0.2851521 2.661443 -1.74501 4.0404634 -0.69775003 3.6972373 -1.4306829 0.24419068 -3.9537566 1.3425049 0.16261637 2.4833665 3.6281931	N-benzoylglycine is an N-acylglycine in which the acyl group is specified as benzoyl. It has a role as a uremic toxin and a human blood serum metabolite. It is a conjugate acid of a N-benzoylglycinate.
5459389	3.7000852 12.402681 5.1963596 -14.43534 4.778572 -22.495157 -5.765863 10.672624 -6.0878787 8.589161 13.38499 -19.177406 -2.6768115 -1.621362 1.2594802 -9.772831 -2.2152832 6.708844 -31.412785 5.687675 -16.585684 -14.778402 -4.0948114 -28.532816 -10.7339 15.449578 3.2432456 18.991209 -13.125207 -11.490601 3.039764 -10.065187 -1.6528583 16.877409 20.931414 13.692594 -12.508637 30.934408 -5.8888135 13.469122 -8.971608 -17.032253 -1.173581 -1.1566846 -21.238482 -0.84348035 -4.0896306 8.306797 -3.0028095 24.139284 16.921085 8.815377 17.158463 11.814896 15.327346 -11.767399 0.661741 4.0985227 -0.2909423 -8.673707 -1.712736 -25.406073 3.8359735 26.39145 7.5306563 1.3972132 1.5284134 -1.4478261 5.42255 -7.6818285 0.781219 -2.399635 -11.430158 13.201605 -5.0764055 -1.5070128 -10.931823 17.663294 3.5650928 6.841498 -17.102037 -6.965452 0.40188456 16.194641 6.5293627 -3.5696065 8.733469 8.059655 28.486208 -12.492109 5.40003 10.379199 8.429868 -1.7167097 2.0565794 -3.3152318 7.455859 0.23413067 8.204865 15.788035 12.877069 10.32012 -16.609251 -1.8227499 -10.513594 11.149711 0.07678123 5.385536 8.39254 19.068264 -16.824924 11.855769 -13.070225 -5.2520504 9.817578 -6.3106422 -6.90796 11.958218 16.459324 25.10312 28.729633 10.149874 -20.186943 -4.3870234 12.83713 -37.313633 22.116552 24.503326 -4.2991214 15.4202175 23.31492 -11.984263 -11.885206 15.885939 22.55827 -4.66728 12.611377 1.9625424 31.679653 3.276488 -18.163074 1.8117385 4.2197614 11.235267 33.705376 -32.57332 -14.34699 28.07972 -21.33206 2.3263154 11.641375 -1.0755303 -14.0821085 6.7008133 -10.51014 10.530383 18.65188 23.914858 36.39509 -2.468345 -25.813877 5.867074 -15.087421 -13.831667 18.160883 2.359052 25.341122 18.861645 -13.566864 13.358954 11.667891 25.046108 0.9603889 -1.0493965 -7.2926664 -0.21588488 35.033768 18.536415 -26.838285 -29.158337 -2.8147314 7.144196 -15.279904 4.0285234 16.217379 9.431612 -1.8663467 -3.299917 14.412341 18.29212 8.919888 28.349815 -3.6739936 1.248008 0.24722499 5.5268474 4.443733 13.695395 10.772737 2.7236075 -12.317843 -4.8698645 11.226668 12.794049 7.6612263 -14.642781 -0.48245466 1.184546 2.1918862 5.932071 -7.078041 -3.5342999 6.172293 -19.580729 -1.8934915 3.340197 -14.261935 -4.3868847 17.453314 -11.728177 -9.36975 11.051261 -10.268077 13.37862 -36.155025 -1.2832876 -15.373847 3.4104576 -10.165195 19.68446 0.12714025 7.04188 -8.65894 -6.81043 1.6404738 -1.0133952 27.263893 1.0161786 -17.659466 -1.7840961 -3.1798878 -8.313431 7.1727996 -6.184922 11.703483 9.816593 5.6173186 -10.701337 -10.213889 14.820485 12.561881 1.5785038 -3.7286987 8.934728 4.2212534 -3.6578937 12.649223 -21.224672 -16.04606 -5.616418 1.4050457 -13.863977 0.20107946 -9.018327 11.359605 -4.116518 6.45115 -8.668937 19.395203 -6.7160873 -9.140845 -8.7054205 -0.38522103 6.5603676 11.335518 27.990238 -8.131168 -10.833393 19.50483 -6.3628497 -10.9554405 -3.0108786 -5.886485 -0.058940828 26.044 3.3947253 0.952702 -2.8050966 20.252632 13.941576 19.709034 1.1054404 21.984844 -3.53712 7.974466 -20.116907 8.2371025 -2.6080053 13.905501 10.94636	1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It derives from a (R)-2-hydroxylignoceric acid. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-).
7020027	-1.874004 4.202824 -2.2827723 -5.0382304 1.9595444 -8.039435 -5.1019835 4.6547117 -5.181085 2.5853639 4.13185 -6.8282566 1.3168939 -0.012446698 0.7991574 -4.2882447 0.6598225 -0.32542604 -8.328438 3.3867915 -5.7102823 -2.7639513 -0.4814901 -5.869317 1.1872703 1.1861862 0.10401058 4.661623 -3.5490673 -6.665603 -1.3351508 -2.6445863 2.5195737 4.410308 -0.07470422 3.6401045 0.08979936 3.1376717 1.2695482 4.5713215 -3.4209027 2.083938 0.7437216 -3.4166212 -5.806368 -1.2801965 4.0442715 -0.908221 -3.2526596 3.8965764 5.2903395 1.2384399 1.8902651 2.9535403 -0.67908597 -1.3763015 -0.7426362 -3.258031 -3.810021 -1.2722006 -0.36171284 -0.9167142 2.5079532 1.4064863 -3.7950623 3.6807902 1.4561737 1.4133494 -1.7497942 2.5072672 1.3680081 4.5274677 -4.595192 0.8160834 -3.5769608 -0.22598194 -3.1526368 2.5531976 3.7767503 7.804435 -1.4677567 -3.8536692 -1.5445381 2.0038514 1.0942384 -1.6001539 1.2369835 0.44228062 5.2507615 -0.8392679 -2.3134277 -3.4779472 -2.162856 3.291602 0.30097914 1.2121139 0.38115442 -1.183528 -6.372781 1.4200509 -1.2660514 -0.7995603 -3.5527978 -2.4888835 0.9474191 -1.215437 0.5494613 -4.3301406 0.9662358 2.3273005 -3.8788164 -3.6064484 -5.145705 -0.524783 4.8512244 -2.6871119 4.8082266 2.0387237 1.101426 6.044967 1.2937738 -1.9767408 -4.755884 -0.92192584 6.218891 -5.6078153 5.170862 7.624227 0.45610029 0.50794744 7.687447 0.5505249 -5.692423 2.7085867 5.394363 0.8925864 -4.003215 -3.6953177 4.339036 2.9236593 -1.0935578 -1.7852252 0.9718406 4.4333634 9.3937435 -6.566103 -2.4440813 3.3204465 -6.987763 1.2208081 7.87298 -3.7698002 -8.638245 1.9526203 -1.5522206 -0.19086221 4.1416373 1.2135658 2.6550272 -6.4539204 -3.4229763 -1.681902 -3.5861251 -4.09109 4.9187517 -4.6471977 9.464254 3.7327323 -3.5560648 -2.892772 -2.2009854 -0.23680824 4.238826 -0.40914398 3.5063963 -4.589203 7.013489 2.0586948 -7.833536 -5.091176 8.185259 -1.2848369 -5.3511324 0.31035447 5.2144628 2.782172 -6.218543 1.3242329 -0.36732087 2.502223 8.806057 0.40028015 0.096737 -3.6286252 -5.9481807 -0.8911864 3.63268 2.2243104 -0.07551967 -2.1465836 -1.9123929 -8.859049 1.9113859 2.7290142 -0.14650758 0.15624036 2.598729 0.035178244 6.096652 3.9977138 -0.11617626 6.0871873 0.7030235 0.6412612 4.8602195 2.0284667 -4.463096 2.034157 1.3026633 -1.2300777 2.3212798 -3.792269 -7.3454328 -1.4394029 -8.624088 2.4134655 2.4185646 -1.7239673 -2.5577986 0.5223204 0.3709411 7.701845 -2.2565064 -4.06634 -1.207734 2.2062218 1.4229343 -0.26331702 2.406262 -1.858251 1.8195231 -1.7839671 -2.5301187 -0.54332525 -1.0913262 -3.1934872 2.6157024 -0.29047546 -4.5269156 3.400219 4.2458916 4.841348 1.8818502 0.6630279 -4.4604917 2.5706582 5.768636 -3.8182404 1.3633155 -5.45097 -0.77969426 -4.557423 -2.9490035 2.9965317 -2.1190982 0.084402025 -0.10966427 3.162627 3.3516998 1.3527918 -0.8331285 -0.6619543 3.2453701 6.6174426 8.043193 -3.1225429 1.5116627 4.2282305 0.3916406 -0.7799073 -6.895227 -5.8351617 -2.3987143 4.6578608 4.560931 -2.409638 3.496004 -0.6359444 4.360673 -2.5280366 5.5147476 -0.26943636 5.0383615 -2.122284 0.90892625 -5.4532657 2.6271048 1.265133 1.9226487 4.6987348	L-glutamine 2-naphthylamide is an L-glutamine derivative that is the amide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-glutamine derivative and an amino acid amide.
54676254	-1.2774034 2.3565416 -2.674647 -6.3497586 -4.2960496 -8.076285 -5.479366 3.6084414 -3.7822158 5.350723 11.119245 -9.879225 3.64634 8.720528 6.3278937 -4.311616 5.3589773 -1.3064755 -15.175586 -0.06310251 -2.5661342 -8.716858 -1.4140785 -9.433916 -1.2292209 -2.304864 2.2954907 15.067427 -4.17024 -5.862673 -1.4603416 -2.9821322 2.7571836 2.7957306 6.4946046 6.905118 0.30421767 4.1753273 2.0725129 0.7001013 2.751305 -0.3605461 -1.5551322 -9.0723 -2.0725265 0.60494226 5.4850025 -2.192199 1.3725789 7.900068 9.232018 -1.0842279 5.033229 8.328766 1.2218325 0.7344874 -4.9172363 -5.0171695 -2.1550977 -4.688922 -0.24305424 -4.9001513 0.12515557 6.672084 -5.296759 3.313885 4.227424 1.5452921 2.36779 1.7479597 5.743817 1.7458942 -7.49114 0.9239808 -4.0709867 -3.2041368 -9.616618 9.063191 7.5953465 4.1822033 -3.7135687 -3.527306 -2.1719468 4.223509 3.608873 -2.6398082 -1.5090313 -3.6343508 9.246919 -2.6135175 -1.7805119 -3.8695025 3.5891993 1.8904207 -0.10926648 1.7039388 3.1333516 0.14274743 -3.4911551 -1.2445004 1.9430575 -6.809966 -8.375073 -4.3709474 0.07965104 2.4946768 -2.0345888 -2.3488636 3.8436255 0.9344057 -5.046076 -1.8049003 -9.296651 -2.158501 3.8341982 -4.914509 -1.2185484 3.627536 4.568036 12.090468 6.746177 0.7862742 1.8505268 -1.1115627 6.18167 -12.391948 9.597337 9.690234 -4.1920614 5.27132 6.294005 0.1344784 -12.061018 5.1400123 11.022807 2.4076445 -3.0349536 -0.9250023 12.842021 10.054496 -5.5115867 -2.6946054 -3.502318 8.9592285 10.552422 -16.799032 -2.2547884 2.0888922 -8.951673 -0.5690323 1.514327 -2.6211128 -17.137653 6.0215225 1.1833043 -1.0776626 5.666606 5.924311 7.346999 -9.17038 -8.63514 3.1334476 -0.3457445 -9.240624 6.5358667 -2.5332131 8.688318 10.009114 -6.230534 -2.373383 0.36247185 9.639625 4.0462327 1.9097793 -2.711358 -2.375916 10.197915 6.547732 -6.3171825 -2.6214108 4.5995746 -2.3435733 -11.820521 -1.9906771 5.6600356 0.19933587 -9.04561 3.184438 0.0041969866 1.9610442 5.87941 6.3022423 3.8635085 -2.1144235 -2.4528863 0.115912594 8.66255 -0.8373389 0.23056138 1.2737418 0.038530134 -4.6462674 2.4913857 5.505613 -1.7638998 -1.9812752 2.9093404 -4.762568 5.5449796 0.8628263 -3.9990215 4.5434084 1.5982229 -4.1487603 5.5750074 1.2013081 1.243285 0.8569016 1.5516293 -2.3581722 0.44273221 1.1680362 -8.395402 -0.017098047 -10.2238455 4.6009016 2.5811262 0.608129 -0.48438355 -0.6961057 5.259285 8.447138 -1.2683277 -4.5471697 0.063386805 -0.7390231 -0.7321015 -2.3094418 -4.802765 -7.005368 0.42881364 -0.58627677 -3.1181054 -2.0221555 0.81542295 0.7781489 1.3421733 0.65264064 -5.90412 3.9258497 3.8087738 4.4048223 2.3417108 0.96823215 -2.4017186 -3.7601614 4.750246 -4.4959383 -0.2570172 -5.886401 -0.19213873 -9.594556 -5.515453 3.184638 -5.6327896 5.5476913 2.5500581 3.3605359 3.8552306 2.1484928 0.55158216 -4.6114273 1.8905572 10.958554 6.3821087 1.0351259 2.6062632 5.8298855 2.9666848 -1.4048967 -14.013681 2.7532623 -6.3285 4.5003624 6.1377916 -3.1361299 1.8967093 -0.019043192 9.553079 4.5683293 7.0965233 2.6861255 7.117498 -2.2179751 -0.16263625 -8.167283 2.221251 0.20427665 3.2546484 3.4479604	Fukanemarin A is a hydroxycoumarin that is 4,7-dihydroxycoumarin substituted by a 1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory effects on the production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a hydroxycoumarin and a ketone.
52923754	7.168943 10.953906 4.708951 -12.9606085 7.558505 -9.596142 -6.2424927 9.94868 -11.450064 8.537322 17.398449 -15.3808365 4.3758507 0.12398115 -1.1567056 -9.4824 -2.1388416 12.038712 -23.097498 0.5405637 -9.584654 -8.281707 -0.31070524 -23.02381 -9.771018 15.423269 -0.75847614 21.633076 -12.428246 -13.23698 0.9315927 -10.340493 -4.665215 10.735468 18.439455 13.365113 -7.936933 30.5877 -3.9490442 11.857846 -5.135315 -18.126865 -4.670923 -7.0617657 -21.967175 2.429465 -0.029762149 3.260898 -1.5136473 8.904323 17.749773 5.5444393 14.517138 8.102584 11.79783 -16.689068 1.5535564 -2.8499937 -1.9757946 -9.564544 -2.0223184 -21.862492 3.5104816 25.73254 11.3110895 2.9400873 0.6462482 -5.193756 10.397279 -8.411872 0.32338548 -1.9932613 -10.561715 12.394597 -2.7229936 5.2631855 -7.355712 13.77796 4.685123 5.782305 -12.134588 -1.831692 1.0756283 13.602573 2.3917673 -0.7892746 8.700309 7.0975394 26.98104 -12.354515 2.2095017 11.244681 14.9761505 -5.359151 -3.4635143 -0.59981 6.9388485 -1.0222831 12.896611 15.183942 12.2172165 9.791 -8.717351 -1.4495287 -21.290178 9.627575 4.3335047 -2.4216025 9.8006935 22.480402 -13.170974 7.96548 -21.069519 -4.0301957 6.125018 5.607091 -7.0393786 7.7805676 12.709151 18.25717 27.532845 4.723787 -12.970914 0.28358597 10.876363 -39.958424 20.856333 26.779161 1.0194513 18.59861 23.49331 -16.603651 -9.898508 9.886921 15.818246 -2.9319198 10.519374 5.1851277 28.381567 2.8561897 -13.396383 3.1216166 1.455013 8.666386 24.904932 -31.285795 -6.979438 26.039467 -19.066877 1.752619 7.220443 0.6584759 -18.4943 4.43093 -11.11436 9.718366 8.959293 23.575937 32.592056 -3.2380161 -19.922455 8.416137 -13.422729 -14.985561 19.407368 0.42087832 10.244113 21.206497 -10.633238 16.414158 12.787895 20.913712 -1.6771555 3.0235217 -4.4046164 -1.4503026 32.5861 8.775735 -21.348764 -24.218721 1.898887 5.2835803 -10.142866 -3.2390573 14.985711 9.02953 -6.5849643 2.3292103 9.467797 16.072145 7.1650786 28.897882 -4.14036 -2.9034295 -0.035494298 2.9230542 2.9461472 13.195364 8.930027 4.6590295 -14.600507 -1.8369557 6.833193 5.565388 8.209931 -11.334874 1.0270121 -2.258573 2.3318608 2.8058271 -11.314883 -2.522048 9.029758 -18.579672 -2.0161664 -1.2182162 -9.392439 -1.2140338 20.689993 -6.9431105 -7.4998865 13.84677 -11.702308 7.739338 -36.3685 2.055702 -12.736416 -1.7118565 -9.489322 12.776574 5.4099627 7.190016 -9.577624 -12.116803 4.7748075 1.2495706 25.042025 -1.6524239 -12.1898 -0.7866567 -1.454218 -3.7422554 7.78222 -7.7716804 7.456981 7.2719884 3.144036 -3.1329765 -6.1565804 17.636343 10.443109 1.5163205 0.95186955 2.2805727 4.0288696 -5.396205 12.402739 -15.593432 -14.169159 -10.113412 6.8980412 -10.937485 -1.9128809 -11.316205 16.898638 -0.3256439 3.3050363 -12.696339 15.501479 -7.070919 -11.449783 -5.8066115 5.856836 3.063162 4.847132 25.843472 -6.618317 -10.887768 15.469416 -9.010596 -7.2861557 -2.742777 -10.2309 -3.258706 17.895704 9.402927 6.0409064 -6.1568546 11.690688 10.185314 16.350115 7.0103555 12.722548 -3.4218044 12.453127 -13.748303 4.7557 4.513949 7.1756725 11.117614	1-hexadecyl-2-[(11Z,14Z)-eicosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-36:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-36:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.
15924888	4.3653374 9.006636 -2.0782723 -4.639096 -8.536214 -10.048285 -6.1366625 0.03796774 5.651164 9.427312 9.219046 -6.239926 -2.296612 12.664647 3.5196588 0.4759619 14.32234 -3.0162225 -17.589615 6.8660007 -3.0566914 -16.919813 -9.694741 -0.48154384 -8.747928 -1.1993985 1.249368 16.895082 -0.15343201 -9.317422 1.9731978 -1.6694235 -1.2404578 7.5802307 12.714574 0.9654962 -1.2761688 9.419135 -4.3594894 -0.7167774 -6.949299 10.59786 12.765729 -6.3233614 -1.4713566 -4.635287 2.871958 -0.8992991 -3.467863 7.8451204 10.683176 -7.170126 5.8129897 1.0619521 4.175288 7.508326 -5.712489 4.97152 -4.9455075 -0.46183842 7.9716797 -6.0297413 -4.3135843 15.645193 -7.707743 -1.1804566 6.5827794 4.312126 3.3749664 -2.659013 -5.7564573 2.906585 -9.027482 1.878932 4.2501297 -4.2504034 -8.880576 14.458142 6.733282 8.471421 -5.5212903 -5.7924423 0.89513534 7.46187 1.8836315 -8.33201 5.039779 -4.713668 15.26545 -6.02077 2.2768037 -3.328682 -3.7856464 3.6376863 -3.7288587 5.4101505 4.9636464 2.465357 -6.198888 -6.661834 1.9479635 -12.178692 -12.515705 -1.3658153 9.733927 5.517617 -6.153178 -13.05537 -3.2177863 9.389005 -9.711677 2.338679 2.6187837 -2.080148 14.592994 -6.5664797 0.63334197 0.29522955 6.0689645 10.098044 2.2665598 1.9451919 -6.7964735 -3.8446321 10.810455 -16.766953 12.629234 8.452969 -4.765959 11.327178 4.1364536 4.0080976 -15.81866 7.274053 17.296198 6.0846963 5.3321447 0.64847904 12.33939 13.518393 -5.0309515 -1.6040058 -3.0757365 5.077086 9.076093 -11.550187 -7.222172 7.6998663 -7.7732196 -1.0074401 0.21545032 0.32772785 -14.921175 3.3320746 4.884216 0.88909715 10.187199 5.7181892 9.411106 -8.501045 -10.657599 1.9995219 -7.1287127 -4.6742954 -7.8240833 -3.1008646 19.778084 6.78407 -14.958126 -4.9645195 3.4354289 8.465425 5.07688 1.5208354 -3.7532487 -3.741234 5.3105297 11.776005 -3.4525807 3.4685445 -3.1147492 2.3623717 -15.626238 -0.36110067 3.4382796 -1.0929698 -7.258002 2.5953143 2.4178495 -0.04537601 9.209767 5.146644 5.8801675 -4.127428 4.814845 1.193802 13.045536 -0.70903736 0.08876225 5.172583 0.5002332 -2.9481022 4.6661744 12.541974 6.829303 5.892989 7.00217 -0.68904614 6.907562 9.472656 2.3890338 -1.1817163 -6.0232773 -9.428909 3.753429 3.940643 -0.42536017 -1.2700846 0.9558873 2.7772295 3.8879337 -7.5886226 -7.1303196 2.098612 -3.001286 -8.231689 -1.2982711 3.5899777 3.0222898 4.425977 3.8371012 4.9374533 5.502196 -1.9997799 -1.8471564 3.8080845 1.5981715 0.602056 -5.202792 -12.056662 -4.029544 -0.95783496 -7.9036417 3.4040635 -3.436803 -5.1467276 -0.8145783 5.2734475 -5.4327197 -6.095976 5.4962654 3.2757924 -3.8666677 2.3790364 -2.0175009 7.571815 2.8179343 -5.7006493 2.6098564 1.1765785 -8.009713 -2.1173146 -4.752393 1.2691412 -7.5683312 -4.5549245 -0.4526817 -0.24460766 4.7440734 -1.7501051 2.8363528 -3.5660672 -3.6195385 12.354939 11.798684 -1.7710651 -2.0859606 1.3820273 -0.9264531 -3.6730053 -15.669643 -6.901029 -3.2688494 5.9583945 1.3069272 -10.887468 -8.040602 -2.40573 12.9159775 5.504279 5.574694 -4.953685 20.222252 1.7524825 -3.2205799 -17.491179 2.7264488 -4.548267 4.521159 9.727514	Lucibufagin C is a defensive steroid lactone that is produced by males of the species Photinus pyralis. It is a 5beta-hydroxy steroid, a steroid ester, a 14beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 12-oxo steroid, a member of 2-pyranones, a steroid lactone and a secondary alpha-hydroxy ketone. It derives from a hydride of a 5beta-bufanolide.
21676217	-0.6935666 9.966283 0.7763996 -4.8458114 -0.07691783 -18.678656 -5.8422723 2.5910387 5.339031 4.370206 6.3808427 -9.526543 -4.757743 14.990906 7.9664173 -1.4609957 9.92214 -2.4783027 -25.49076 10.283985 -6.6087794 -15.44806 -7.639901 -8.085068 -5.3459697 0.93060994 -0.48721427 12.475588 -1.372218 -5.8275685 1.5754763 -1.4503485 6.709371 7.843242 11.832897 2.12717 -1.8730286 8.902893 -1.0045599 -2.8845575 -8.792054 4.2255926 2.2243443 -6.2270722 0.32207495 -2.9353523 7.3125033 -0.87235755 -1.0372971 16.699375 10.001051 -2.5566068 8.037477 3.6671858 5.171417 4.3677025 -9.746132 1.13454 -6.230539 -1.4299 0.7716075 -6.492847 -2.6528451 7.7824593 -3.554774 -0.52828777 3.1808693 5.0880456 -2.0377474 -1.2627623 0.008842289 1.4945824 -4.5279636 4.1247473 0.18195009 -6.569644 -13.513336 18.946371 6.939235 8.671235 -3.557426 -8.580954 -0.9065103 0.85887265 1.4023466 -2.9174528 6.2749567 -1.6987503 15.12369 -7.542508 -0.4768601 -7.9677525 -2.437833 0.32097876 -0.8538338 0.048514374 5.558767 3.355939 -6.038128 -1.3295599 3.5677276 -7.961911 -14.880153 -2.5939524 14.218363 4.5805054 0.603837 -5.104519 3.3194718 1.8906027 -8.543247 1.5175091 0.61204684 -2.746092 19.576668 -10.892197 -0.8658672 -0.24492106 9.090965 11.986858 8.054696 1.8749298 -14.112321 -3.9115965 11.789448 -19.060032 11.9112425 10.939702 -9.495758 6.9807844 1.8941389 3.5523348 -13.532713 8.217878 23.4941 9.165167 2.9651136 -6.483443 10.974612 14.878602 -5.7899046 -0.12759134 0.83978546 6.4730463 21.33884 -10.77575 -6.7454915 10.231743 -13.931026 1.0112153 14.27837 -1.1047558 -18.60539 4.646037 -4.4028783 6.2653275 15.402353 6.323728 9.91641 -11.759866 -10.99643 0.97209406 -5.9583387 -5.5471334 9.16662 -3.3520658 29.206657 8.115346 -8.711694 -5.401355 4.6377625 8.740018 10.962596 -5.015739 -0.9253248 -1.7747548 10.502799 5.15926 -6.972081 3.5681384 -2.45661 -1.4087747 -16.585209 -2.7551818 4.6961174 -2.427999 -2.618008 -1.3259181 -0.06837554 -1.1826649 10.023449 1.606658 0.96808547 3.4572563 -5.0320177 2.1554658 7.037918 -1.217394 -1.3647667 -0.060800716 1.8173645 -10.26336 4.9138336 11.3865795 4.669994 -0.49315843 -0.7757493 -1.1524731 6.7928615 7.4601135 0.4205668 4.725967 -4.4171195 -4.553872 0.9780774 6.162599 -1.762895 4.65246 1.5672699 -6.8330727 1.257275 -11.939348 -5.8844013 2.280208 -7.5386934 -7.582062 1.4999967 -1.6655494 5.456304 -3.1137793 4.833944 8.648792 5.8875437 0.94279516 -6.8659844 -0.7950354 2.53983 2.2352552 -7.60169 -7.460506 -1.6987731 -9.289726 -8.87786 0.7771943 6.98422 -1.9792885 2.283973 -3.806405 -4.9432435 -0.29246345 3.4834237 7.478518 -0.58094287 4.571467 -0.051401407 4.7996755 3.2598026 -15.08093 -2.5916805 -3.575214 -7.2149897 -7.2605906 -3.6552932 5.659445 -6.1612053 -3.838813 2.223359 2.660028 4.193998 3.9784527 4.7043047 -2.0506256 -1.2970228 10.3412285 19.615288 6.882935 4.325145 2.6620047 4.311047 3.5256443 -9.156544 -11.069859 -4.9902153 8.564796 8.682233 -11.475207 -1.8906054 -3.7520697 14.822671 5.444809 2.1610334 -3.301475 20.954401 -1.5022925 3.7945797 -14.736852 2.815175 -5.3354106 7.179825 7.9866467	Mirificin is a flavone C-glycoside that is 7,4'-dihydroxyflavone substituted by a 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a dihydroxyflavone and a flavone C-glycoside.
151229	-0.6064432 1.9105839 -1.0455543 -0.69832534 -1.4140856 -2.2527583 0.13699006 0.9104746 -0.48803777 0.019815974 0.94380707 -2.1696877 0.093209386 -0.33353513 -0.4941778 -0.66113794 -0.52689385 -0.86754704 -3.601711 1.8622352 -1.5966918 -2.3213186 -0.79810625 -1.7167002 -1.0789034 0.49163184 -0.020266771 0.317902 -0.47470376 -2.113452 -0.1541675 -0.4878952 0.8735035 2.1473565 1.2399058 1.300181 -0.84351516 1.0661327 0.5983624 1.6187403 -1.4802879 0.610705 -0.22618632 -0.48541945 -2.1893418 0.6307458 -0.14430183 0.70469487 -1.0540026 1.2743909 1.3926734 0.5406076 -0.14994286 1.0044522 1.1660446 0.84558934 0.394318 0.33108145 0.065157264 -1.2457198 -0.14610764 -1.5162703 1.7121304 2.3125772 -2.114757 1.4831656 1.6233596 0.60211796 -0.695678 0.8139672 0.94166636 1.6133116 -1.4992756 -0.42184505 -0.9995318 -0.37628078 -0.8531694 0.5638209 0.113741696 1.9519696 -1.656289 -1.4647001 0.12153447 1.4169796 1.0351095 -1.8683587 -0.6050145 0.78325367 1.2196478 0.09896515 -0.6860517 -0.97314286 -0.5432178 1.1736621 0.007503256 1.0969241 0.5702155 -0.6350706 -1.463789 -0.06945357 1.2931077 -0.06552474 -0.96804744 -1.3746035 0.42329648 -0.938199 -0.7709924 0.9149317 -0.78202283 -0.18003513 -0.3221538 -1.1193452 -1.092919 -0.05452815 0.28874063 -0.4736153 0.2886454 1.1061809 1.0393207 1.3488927 -0.3987062 0.21756658 -1.9951576 -0.2972042 -0.22132885 -0.45160067 1.812721 2.27715 -1.0152743 -0.3020553 1.7353376 0.5696337 -1.5776801 0.91246766 2.1245286 -0.20676696 -0.6043102 -0.18323901 3.569762 -0.29632002 -0.0628937 0.27860472 -0.018301398 1.2528906 3.2632434 -2.4595058 -1.636451 1.7350737 -0.76126695 0.67983806 0.9688936 -0.6925705 -2.0657086 0.7777553 0.13779907 1.2540166 2.4012816 1.1683998 1.0726874 -0.89415437 -1.4419314 0.032774344 -0.44463223 -0.5929167 0.112694085 -1.925983 3.804793 0.92558205 -0.70026815 0.035338797 -0.53297603 1.2365443 1.214637 -0.033169582 -0.12693003 -0.15839407 3.3961031 1.847631 -1.4283499 -1.9966803 0.5805698 -1.3105354 -2.7944102 0.30646053 1.4131165 1.2270212 -0.8522115 -0.3541651 1.4046522 0.63447386 1.9697244 1.5917139 1.404817 -1.2632935 -0.095366366 0.93562305 1.2702835 0.6043347 0.43532208 -0.90920705 -1.348892 0.12520587 0.8897535 0.64293945 0.29085994 -0.3024063 0.6716934 -0.10217731 1.0958169 0.87405795 1.2526313 0.24893108 -0.046868473 0.33347768 1.5624933 0.657998 -1.6204754 0.117964886 1.9179672 0.28532773 -0.04964617 0.26470363 -0.95435274 1.5395056 -3.0478034 -0.014745146 -1.65658 0.83589965 -1.2508518 1.1812062 0.37092465 1.8924854 -1.2661158 -0.18452041 0.29890364 -0.15947263 0.83740443 0.045657407 -0.8396843 -0.70525587 0.017145216 -0.15472205 -0.22918387 0.5833955 0.4767471 -1.4135056 -0.71110046 -0.6054367 -1.3842402 0.019507505 2.059617 0.7136462 -0.39891356 1.5281237 -0.3975345 0.5591694 1.2496979 -1.4034067 0.2852143 0.31438124 -0.22606874 -1.2268325 -0.43279225 0.05879036 0.21460986 -0.065457895 1.8955011 -0.056139812 1.5886438 -1.0837996 -0.60714805 0.3390907 0.22154276 0.93552464 1.9016787 0.096846275 -0.45822045 -0.64356554 -0.29166 -0.88880616 -1.2165841 -0.7928486 0.48372424 0.41879457 2.119139 -1.3573905 0.084897205 0.76914245 0.9664309 0.011252359 2.3823233 -1.9120973 1.8044947 -1.8182029 -0.3789084 -2.036227 0.0988518 0.043337543 1.1943984 0.7077797	Alpha-hydroxyglycine is a hydroxy-amino acid that is glycine substituted by a hydroxy group at the alpha-position. It is a hydroxy-amino acid, a glycine derivative and a hemiaminal.
135398593	0.24287808 6.366621 -0.080662265 -0.8954816 1.9875895 -9.03399 -4.4751062 4.903625 5.1594443 2.607538 2.9967184 -7.028492 -1.9153354 9.147356 2.9129689 0.015808431 2.4680467 -0.18849534 -13.752664 5.1445637 -5.63668 -4.9743857 -8.012967 -3.3346245 -4.6437216 -0.09973253 -1.7015435 5.16867 0.06190691 -4.8766017 1.855546 0.36342606 2.5779889 2.3776388 7.73524 0.3064331 0.5594334 4.076963 1.1083527 -2.5200639 -3.765884 0.33490816 0.06281036 -0.32768375 -3.6568847 -0.3056048 2.1512773 1.9970912 1.081105 4.1738744 5.052806 -3.0092678 4.3392973 3.436902 3.6921468 -2.678638 -1.1305102 -1.7340208 -3.8733292 -2.6754675 -0.46837014 -1.5450273 2.2184627 2.718527 -3.8449833 -1.2892833 0.07129398 2.6332943 0.08737686 -0.37576407 -0.39273232 1.5119259 -4.3192906 0.05924657 -1.0349939 -0.38194484 -5.9804835 5.3768015 2.8828244 3.212411 -1.571796 -3.3664818 2.575953 4.859326 -0.8621812 -0.1814609 6.516732 0.746271 4.6525316 -5.4003506 -1.2771429 -1.2063195 0.71157455 -0.742901 -2.27067 0.0461061 1.4548095 0.6621887 -2.3177738 -2.243541 -0.92533433 -0.43781456 -6.7198353 -0.27825338 6.3258553 -0.72003645 2.1742306 -0.7006995 -0.2701386 6.250827 -3.3923666 -1.3338768 0.5118597 -2.2212229 7.57769 -3.9927819 0.5313176 1.5424182 7.877865 4.658597 5.936175 -0.73541194 -10.535358 -1.1364537 6.16545 -6.767374 10.375582 3.217698 -0.96164 5.1694336 2.669404 1.3207254 -8.327813 6.899852 12.038817 2.6363263 4.049849 -2.0237164 7.5292344 9.650324 -0.012301013 -1.5869787 3.2513413 5.701205 9.552094 -3.0631936 -3.7528615 8.86 -8.622646 0.8576946 6.126495 1.6216488 -11.585779 -0.47173935 -1.5827496 0.23270778 9.214363 4.869802 6.2759104 -4.441914 -3.8804505 -0.6624419 -9.763021 -2.4995568 1.1361371 -6.5811915 12.962456 3.6411798 -3.1195729 -2.1916218 0.45965353 -1.1701665 6.6884003 -4.5052443 2.1642509 -1.5435303 3.358793 1.6592351 2.3269024 3.0754666 -0.37722996 0.14971033 -0.45043406 -1.7873596 5.971525 -3.8248684 -1.2590156 -1.5429971 -0.7637255 -2.8472157 8.785654 0.7185471 -0.75846875 -0.99934703 -3.3195987 3.2505012 -1.7163767 -3.1962051 -0.5162222 0.0269147 3.3018641 -3.932063 3.8452694 4.9724727 1.7222961 2.320431 1.4998689 -4.9121633 3.8033755 4.767391 3.5750008 3.4794855 -0.6936583 4.704813 0.8677453 5.771869 1.8675618 2.5666103 -1.2864736 -3.3520918 -0.36799568 -9.4612055 -3.0649264 0.76867974 -4.8657193 -5.3004365 -1.6200986 -3.5608935 2.951569 -3.7199745 -1.5461273 2.7365174 1.3404399 0.47616822 -1.2208098 0.59411955 4.8350077 0.692932 -0.38052693 -2.5752177 0.04646747 -5.7989373 -4.7371044 -0.16591728 3.2722654 -0.32070658 1.8672299 -1.5314256 -2.0403502 -1.6356313 4.9559526 4.1631875 1.3033649 -0.16982257 -0.17522441 3.9356637 0.43163043 -9.590719 -3.0573924 -1.9345229 -3.5017781 -2.6356575 -2.1431985 2.9441419 -2.2750375 -2.1928773 1.673345 1.0733757 1.1947571 0.76618546 1.5350585 2.5826905 1.8065064 0.6497824 9.1425 0.86261606 3.7527168 -2.7866144 -0.80742943 0.2163012 0.6184542 -3.8782997 -0.8392596 0.8402692 3.3031423 -6.646148 -2.6247723 -3.1979144 3.4949296 -1.9434239 1.4715221 -1.0149622 7.774702 -2.6508603 0.33689606 -5.0326843 -0.5379946 0.10955323 0.21259838 2.0474348	2'-deoxyinosine is a purine 2'-deoxyribonucleoside that is inosine in which the hydroxy group at position 2' is replaced by a hydrogen. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. It derives from an inosine.
71768108	1.6921296 10.03156 5.8376694 -1.7635672 -1.4299746 -22.678352 0.20052801 -0.0986338 12.293672 5.777528 0.9599398 -5.1338973 -10.301697 7.365284 5.385916 -3.7557898 6.981844 -7.69012 -24.01284 14.783525 -7.979587 -14.084127 -14.249716 -7.493092 -11.567207 3.0642812 1.9381254 8.213867 0.67235464 -4.9443545 1.8044336 -1.5001478 3.5072432 10.35661 20.713512 -1.7508128 -6.014913 11.274365 1.6924214 0.5283891 -14.547284 4.0831428 -0.2628408 2.7744412 -0.6512345 0.52630866 -0.51754725 5.9940934 -2.098129 21.1855 9.019796 -5.765239 11.210044 1.7805597 16.52298 1.5527787 -3.9266984 9.583269 -6.887616 -1.0380033 3.9868016 -7.350121 -2.3978407 8.263389 -5.7018886 -1.4707632 3.0405104 4.4803233 0.02692595 -8.716742 0.11657919 7.655287 -10.206471 3.7595887 -0.4781822 -8.93076 -18.978516 13.079837 -1.0042946 3.2609298 -9.119711 -8.552073 -4.943581 3.5298119 6.2816544 -3.5235524 9.171779 3.9748545 9.337082 -4.8615975 -0.5900469 -0.22826146 -2.2971408 3.5578642 -3.3783457 -5.6136174 7.2466846 2.0216126 -0.30615437 -4.938618 12.092643 -4.192363 -15.755821 -1.108863 10.27035 5.4788113 -2.330967 -1.461125 0.04699111 7.1708736 -7.1418824 7.152773 6.5453453 -2.375213 17.887835 -12.171812 -5.0233517 3.8196666 12.6445055 8.3959255 11.888962 3.0455468 -13.972219 -4.546442 8.603967 -24.119312 19.4423 7.892438 -12.797251 7.375551 0.37113556 2.9260237 -14.021465 18.86752 24.144564 7.1616764 8.964269 -2.1606352 16.032906 14.794711 -10.362401 -0.742081 5.181936 5.7758455 24.053513 -8.021256 -8.7600565 19.43452 -13.090959 4.566726 9.366079 5.846177 -9.627178 0.12470619 -0.38625652 7.289602 20.825232 11.461874 20.2336 -4.150957 -21.935812 0.5372031 -10.520978 -0.28199956 4.562023 -4.864091 33.111588 8.425865 -12.272081 0.042856887 6.840574 9.872697 9.179845 -3.6561344 -3.4736238 0.47243258 12.356013 14.595227 -1.8811501 -0.8980877 -10.97209 4.4921 -11.130831 0.03356661 1.3440895 -6.096225 3.647198 -9.43239 3.9183605 -0.61598724 8.206338 7.1599507 2.4226491 8.373509 -1.2660801 9.123038 2.9686446 0.089329526 2.3122394 3.5437176 2.0044684 -1.3234642 7.579395 16.663425 6.582007 -0.8814447 -3.0351264 2.1181738 -2.169825 11.891519 1.8850498 -3.5617695 -9.513843 -5.2396336 -3.8861902 9.01945 -2.4937217 -2.43819 3.9567366 -6.3237805 -0.72886246 -3.872913 -0.556788 9.970465 -5.7063637 -12.275886 -9.776147 1.9770582 4.5902824 5.1084375 -0.18419439 3.5561302 4.901794 1.4127148 -1.528365 2.431237 13.5487175 -0.6646846 -14.865379 -5.7409787 -2.490917 -4.229648 -1.7233689 -1.6681175 7.6529927 1.5632358 2.5425875 -5.3959866 -3.6004748 -2.664025 4.856388 4.6977 -7.1593313 4.4460993 7.958998 10.264083 2.0098076 -19.676983 -6.1102905 3.1921194 -9.700226 -7.0046935 2.9220562 -1.7944413 -0.59510815 -6.428101 6.4777412 5.3046865 12.147911 -1.2602854 0.8444848 1.9541624 2.5454092 2.6169689 19.240816 13.563459 0.34598076 -9.19159 4.462163 5.708215 0.21619102 -5.6542006 -0.41301632 -0.9217282 10.682297 -12.138054 -7.715037 -5.1246943 14.655371 2.9585178 6.2911677 -6.1328616 20.266338 -1.1907732 5.4615726 -16.733133 -2.643115 -5.18594 9.947036 4.7190394	4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp.
70678534	2.3627303 3.397654 0.2856397 -2.3972893 -2.663976 -4.4845314 -2.4253466 1.2887645 -3.4894707 3.2683232 4.456954 -2.2663913 3.3465006 0.27573234 0.97436833 -2.627921 2.9419496 0.86524785 -5.7386074 2.644969 -0.4647675 -3.4476397 -0.65524185 -4.124114 -3.086028 0.06216631 3.6030374 4.8482757 -2.173933 -3.495351 -1.9498022 -0.73106253 -0.301815 2.5734282 4.8631735 3.5779164 0.98338395 1.3363017 2.1805084 3.064506 0.12859641 0.2529592 0.19935781 -0.15699358 -1.7811744 2.2933652 -0.09020423 -0.6014208 -2.1066382 -0.8967622 3.4668577 1.77265 0.17115211 1.9810194 0.23052405 0.52136177 -1.8291843 0.7703498 1.4713899 -1.4697288 0.85883725 -1.3516988 -0.54236424 2.4879465 -2.0958948 1.924456 2.0490844 1.025919 2.216335 -2.2699294 4.218069 1.8696947 -3.7481427 -0.66643727 -1.7386391 -1.2182417 -4.276978 1.9033511 1.6607863 3.3844273 -1.9448527 -1.2888973 -0.29525182 3.8633108 1.4752855 -2.033741 -3.7035437 -0.32629335 2.2292309 -0.37756494 0.6627989 0.17209741 1.9190218 1.8111771 -1.3989061 0.13018613 0.21855505 -1.9787401 -2.8323157 -0.25881526 2.2429762 -1.4265014 -2.7910402 -1.9297528 -0.49989495 1.1676747 -1.9733033 0.11483653 0.8451136 1.0371339 -0.13191503 -0.94316286 -3.9346704 -2.5856173 -0.04964242 -0.415414 -1.8668282 3.83812 1.1636877 3.3572218 2.372103 -1.7534825 2.3899987 -0.7017297 1.6064 -4.0055327 3.8542666 3.431398 -2.174879 1.6775216 1.6397051 -0.87467706 -3.6695638 1.734756 3.2208648 -1.0845801 -0.06951143 -1.0457995 5.2474623 2.1572132 0.36015368 0.4030312 0.4462151 2.1852493 3.4603028 -6.17168 -2.579179 2.2728071 -0.5946579 -0.9551154 -1.1641018 -1.0938413 -2.7509723 1.1217992 2.3723555 -1.121151 0.6855147 2.1105797 3.6775773 -1.2012517 -4.396577 3.032403 1.6317339 -1.231408 1.9345888 -1.4058434 3.3592281 4.55002 -1.9293764 -0.1613582 -1.1262304 3.8029149 0.74816495 1.5252569 -0.89008296 1.1650283 4.4428344 1.7370096 -0.92656356 -0.92336833 2.5406406 -1.7009994 -5.136632 -0.83369756 1.0315759 0.78467846 -4.4108715 -0.2284376 -0.57455146 0.37995982 2.932079 3.4588354 2.8774166 -1.6740962 1.3113315 2.7620378 5.4895535 -0.26373428 2.2641616 0.804565 -0.5531131 0.61463976 0.17139715 1.0426215 -0.86254364 -1.5795544 2.2157602 -2.2254536 3.134658 -0.40247536 0.4410024 2.255122 2.7236936 -1.7140361 4.2928185 -1.6374514 -0.4151512 -2.9024658 2.4464436 -0.09053373 -0.24092369 4.0210056 -2.9570425 1.8880311 -3.5180745 2.1033173 -1.6264697 1.3104329 -0.63594747 1.597967 1.4318782 2.2445734 -0.07584824 -1.0308036 0.4648294 -1.3364311 -0.296344 -2.4642258 -2.8773892 -3.879777 -1.6454566 -0.024009079 -0.8680477 -1.1374258 -0.46681976 0.36509806 -1.939241 0.74781865 -2.1889265 1.3876994 2.6985276 1.2426077 -0.6603186 1.0361668 -0.10146203 -1.7641499 3.262241 -0.16882335 -0.96797544 -2.060966 0.8286559 -3.7853804 -1.3826613 -1.6280005 -1.431997 1.5939136 4.7577887 0.29393345 1.7536548 -1.2192677 -1.5873783 -0.033106 1.3245701 2.2716796 -0.8763422 2.0625882 -0.6420916 1.9431707 -0.008628041 -0.9333919 -4.205073 3.5433152 -0.3801461 0.46547747 0.2860189 0.92879146 0.6128022 0.45803395 1.6723977 2.4568198 2.8541708 -0.21781552 0.07291174 -0.10062108 -0.45563948 -0.4160336 0.28973052 0.97028184 3.04267 1.699232	2-hydroxy-6-oxohexa-2,4-dienoic acid is a muconic semialdehyde having a hydroxy substituent at the 2-position. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxohexa-2,4-dienoate.
45266553	7.0565767 19.646471 6.134193 -7.4686575 5.6289716 -24.115284 -3.978249 15.063946 5.74412 12.58581 16.009954 -13.46853 -2.630138 7.9394555 5.539615 -9.948724 4.550921 -2.0806963 -31.10905 12.20465 -21.868046 -19.01417 -18.264988 -15.196377 -16.934143 6.404604 4.3464303 16.905485 -7.7309775 -15.131188 -0.7628838 -2.9623928 1.2091391 15.210203 18.760681 8.198937 3.5911531 17.858255 -0.8974464 5.1246705 -14.051826 0.27512568 -4.0102506 -8.08902 -16.760881 0.9551681 8.907808 -0.48997825 -3.7081218 7.9388404 22.46979 -1.084587 13.326014 9.598495 18.193306 -4.6929846 4.0868607 -1.5238447 -9.373968 -12.214244 6.04058 -12.022799 9.887077 12.413121 -3.7710862 -0.7734862 9.255051 2.0061505 4.40312 2.119155 0.5847156 8.7478285 -19.753317 6.573402 -2.6137016 1.8977957 -18.66517 6.8952127 6.101671 6.7492156 -8.786141 -10.909781 -2.0967865 7.0499988 3.1317422 -3.9942613 12.717741 8.697403 15.770737 -7.6091986 -5.171669 -1.7737429 5.148563 3.324499 -8.092255 2.017633 14.671967 -1.321276 4.504374 2.9503167 9.872152 7.543244 -10.364392 -2.2763505 -2.1152644 -4.461015 -0.34924456 -1.599205 6.8698707 20.487574 -18.499617 -6.5514407 -11.754785 -1.8769243 15.4206915 0.19801861 -2.8187811 0.13403952 13.322185 11.976181 18.04263 -3.0728693 -24.77801 -0.5108454 10.748323 -21.961714 28.379648 16.073456 -2.6985447 19.373936 12.848131 0.4462238 -17.519325 17.786697 23.697622 1.5075996 6.9046683 -0.40131027 26.300606 14.601722 -0.7593772 -6.718806 2.8112738 16.425673 26.504519 -21.898233 -3.5497813 25.244139 -21.019625 2.6074317 14.40462 1.1537082 -23.000635 1.8193562 -4.644131 4.4346256 17.776552 19.911276 21.03624 -10.637877 -12.800751 2.7524407 -19.329617 -11.247964 8.457988 -12.464978 26.904684 10.746143 -17.535093 -1.2856846 6.1423297 12.707604 11.319061 -7.2960734 1.0788889 -7.005765 22.887266 10.368211 1.1476793 -6.5662894 1.6499891 -1.0279182 -7.4380035 -3.1776428 11.097102 0.22017336 -3.4480987 -2.173194 4.080414 0.11782992 14.918187 13.141034 2.4384406 -3.2004201 -7.405596 4.04165 2.9854863 -3.4950447 -3.2305963 -2.0760872 -9.017806 -10.552653 11.034348 17.67291 2.8144522 4.5145106 3.0703917 -2.8912563 13.807217 13.376003 3.5430682 2.2582529 -0.89871985 4.667887 -1.4837216 11.039993 -4.1633916 7.697222 12.666088 0.059295416 -2.2945812 -8.377949 -8.13418 7.2851515 -15.99303 -10.812748 -3.6247385 0.3953281 0.67346644 -1.8692343 -1.089286 13.662233 -5.5693164 -6.7072415 2.9613316 1.0755882 17.647718 -4.7816153 -1.673058 -5.0330696 7.445318 0.88500047 -0.8948412 -7.352185 14.031606 -1.2349694 2.1696143 -5.811921 -3.593059 -1.9949199 14.084154 8.139941 5.8939953 0.34928417 -3.0877514 8.021683 5.099421 -18.444448 -3.8800848 -3.0445151 -0.46139848 -8.12343 -2.2467864 -3.2938216 6.9368377 -3.0625432 5.990967 4.1685805 9.918823 -6.4775414 0.7022875 6.2844725 13.51667 -0.5150952 23.67155 4.303952 0.000549078 -13.34038 -0.13137215 3.260067 2.1633384 -6.849742 -8.754437 1.538404 14.024643 -8.748116 -0.9920898 -7.2255282 7.610709 -5.564832 17.071846 0.7202203 15.149474 -8.099418 3.312095 -18.008615 -4.5013275 9.27833 5.947443 7.6742716	(S)-3-hydroxybutanoyl-CoA(4-) is tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (S)-3-hydroxybutanoyl-CoA.
12586	1.5936677 0.72787726 -0.026673034 -0.15195721 0.892511 -0.09160875 -3.8943248 0.21822836 -0.93181366 0.7095636 2.7185588 -0.6796297 -2.308884 2.3310878 -0.21713842 -0.1307377 1.904343 0.5431829 -0.57397187 2.0606549 -1.6821785 -0.45018268 -3.0187583 -0.7460365 -1.2213466 -0.68491113 -0.91356885 2.7649941 0.38157612 0.0038458258 2.3429582 -0.8369763 0.53254354 1.458795 2.3905227 -0.37619352 0.7309785 2.5190067 -1.172571 -2.434736 -1.9311134 -0.54540396 2.0835862 0.8901384 0.20456678 -1.7644432 1.7435199 -2.482807 0.30924743 0.3754714 1.1286976 -1.0884526 2.0602837 -0.12818085 -1.0515492 1.158363 -0.36280274 1.5058235 -1.4809685 -0.047931403 1.6626707 -1.4531668 -0.7334696 2.9750676 0.8392654 -0.41571772 0.87436277 0.15717703 1.316998 -1.2391167 -0.8621846 -1.6128207 0.4820693 -0.19250333 0.3906387 0.105915844 -0.28905284 5.000139 1.4757662 0.076326266 -1.7480413 -1.2134197 0.078354836 1.329709 0.75074935 -1.9615335 -0.05497408 -1.0685104 3.9535806 -1.2994605 -0.90248424 -0.69565004 -0.81259704 -1.1834517 -2.630115 0.0714129 -1.6675336 -0.7025998 0.023463383 0.49960494 0.6898951 -1.991246 -1.5496054 -1.795099 1.6967443 1.903863 0.08759437 -0.43655777 0.74679613 1.0077534 -1.3672798 0.7439677 0.2739185 0.17617336 3.1131113 -2.1373677 -2.165476 0.4907018 1.3854983 1.586148 0.56797403 0.7170564 -0.586524 0.52659154 1.4297743 -3.135351 2.5466814 1.3111767 -0.859261 0.78551817 -1.2571409 0.3438869 -2.2031257 2.2629364 2.2008102 0.6532961 1.9432243 -0.17880163 0.35289225 1.1818719 1.0568836 0.00685703 1.4211115 1.3376912 -0.1929403 0.4941268 -0.8442805 2.6849606 -1.8489482 -1.3739257 -0.049684376 0.19357415 1.383272 -0.087608345 -0.36004037 0.103924945 0.18552744 -0.15229535 2.0360167 -0.48747373 -1.7184193 -1.0066082 -1.6390985 -0.6436568 0.2390002 -0.7836707 2.097592 1.4091512 -0.11205309 -0.07906252 0.06866381 0.0096833855 1.0769511 -1.0712011 -0.45632434 -0.03801135 -0.1723503 0.92868924 -1.1076509 0.59089214 -0.46118844 0.90593123 -1.0558794 0.4704551 1.1042564 1.3572077 0.6619944 -0.64381355 0.37245655 0.5519444 2.286561 -1.0852642 0.12939936 0.9627699 -0.23161298 0.14894614 0.8846506 -0.007082451 0.6937511 1.0491376 0.40834403 1.2573112 0.20262092 1.9134955 1.0066692 0.84553635 0.6406757 0.018374577 -1.277836 1.254964 0.078996055 -1.3467071 -0.43500614 -1.0458007 0.9758348 -0.11938466 0.9208131 -2.89155 -3.3513176 0.3241158 1.6213409 -1.1545168 -1.4167081 -1.7247269 0.4975932 -0.8518373 0.14391854 -0.83588696 -0.32367948 -0.3505932 -1.2384721 -1.2193544 1.4752908 1.4428518 0.74747735 1.3408737 -0.70630795 2.2925794 -1.7448167 -0.14896591 1.3386791 -2.791656 -2.975962 0.86606246 -0.0822508 -0.5456881 1.5556343 0.311003 -3.2068505 -0.8848953 1.753115 0.49305993 3.0754352 0.22109745 -0.60666275 0.44529548 1.2558899 -1.8447715 -1.1940868 -2.1075525 -1.0132159 -0.38718742 -0.49180377 1.4742672 -1.42952 -1.3689786 -2.228974 -0.016669407 1.075832 2.3545556 -1.017551 -0.797461 0.6882586 -0.6101897 3.399316 -1.0546963 -0.51463294 -0.088034585 -2.923545 -0.012921367 -2.756343 -0.16979712 -0.7856128 1.995892 0.5860629 -1.6094558 -0.8852174 -1.7770021 0.6898726 -0.14637566 0.93627393 -0.8515568 2.5945346 -0.5835216 1.0329019 -3.337733 -1.4526563 -0.80933046 -1.1638937 1.5453926	1,3-dioxolane is a cyclic acetal that is pentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms respectively. It is a dioxolane and a cyclic acetal.
7918	-0.5161183 0.5464766 -0.5023142 -1.0169662 -2.766503 -2.3666055 -0.23423754 -0.36480606 1.0825137 0.86069876 1.596914 -0.4348739 0.57237405 -0.36911914 0.25955683 -1.2186805 0.6833407 -1.1169524 -2.7874656 0.4738541 0.39559722 -2.159639 -1.0417714 -0.9235488 -1.1638913 -2.1063273 0.45234627 2.6561675 0.10571584 -2.1770303 0.18674727 -1.5989525 -0.040718816 1.630691 1.7178801 0.75222766 0.01263155 1.1752607 1.7032357 -0.07692101 0.37213582 3.0249798 0.43612733 -2.0733302 -1.1992326 -0.36760587 0.107390925 0.8415201 0.22273892 1.9372079 2.2795765 -1.1508026 0.55977714 1.4856194 1.6249393 -0.103026405 -0.10176681 -0.6794485 -0.2431862 -0.86174 0.18876258 -0.18456145 0.9070074 1.6961861 -2.4480076 1.9417293 1.6806504 -1.0944957 1.0292548 0.57807094 0.54155594 1.8687344 -2.698821 0.10578093 -0.7572261 -0.5319283 -3.2300828 0.6065512 0.8177433 1.1115494 -2.2850745 -1.0566926 -0.7127442 1.6163739 1.2929523 -1.3095686 0.52280277 -0.44035035 1.8095155 -0.5283797 -1.1304469 0.24348056 0.13412532 1.6267989 -0.9812771 -0.0046815723 2.9297762 -0.29638958 0.15902524 -1.5934596 1.4443699 -0.88059676 -1.0611359 -0.9490746 -0.9599683 0.30759394 -1.1933414 -1.6996486 0.04194744 1.3779564 -0.36054364 -0.6611998 -1.7067188 -0.31242305 1.1329052 -0.08707601 0.58621216 2.06865 0.64700097 1.2694806 -0.91438544 0.32659382 0.74293995 -0.3687635 -0.25229764 -2.6109588 2.4723513 2.3738766 0.15851139 2.0413084 1.1641538 0.44040796 -3.8763824 2.148951 2.1027527 0.28472233 0.4720102 0.92550635 4.296498 2.5269022 -0.8781254 -0.46523374 -1.8922739 1.1676974 2.3664412 -4.391031 -0.8752339 1.5098357 -1.029467 -0.1196769 -0.6362239 0.09078492 -2.6730444 0.7327049 1.2970377 -0.12691358 1.328901 0.9061279 2.558535 -1.5748179 -3.201355 0.59502196 -0.45331827 -2.2145846 -0.3018818 -1.3717043 2.92941 2.7123017 -3.6658268 1.1870127 1.494006 2.9937754 0.72983193 2.2914376 -0.5852971 -0.98968166 2.6700075 3.6057057 -1.1474503 -1.8620386 0.19671336 -0.07911683 -2.5439072 0.8761779 -0.3754821 0.38129768 -2.4948945 1.7179973 -0.42356378 0.34218603 1.6773764 2.086486 1.7635195 -0.08748233 1.0727404 -0.43031985 2.9260287 1.004041 0.24490234 0.740473 -1.5862634 -0.49422786 0.3493781 2.5913184 -0.6626831 -0.22357963 1.2010639 0.88039327 0.892935 1.6949303 -0.19635442 -0.522144 0.053726304 -1.4589647 1.1971651 1.1951236 -1.2473806 -0.25321108 1.2311926 1.8375762 0.0044716746 1.4611942 -1.9025549 0.9955565 -1.4208775 0.9920674 -0.2045928 1.4335873 -0.67761815 1.4370136 0.8042774 1.70031 -1.033869 -0.9967197 0.6944505 1.6352861 0.19068457 -0.44448507 -2.1329484 -1.003367 0.40988567 1.541391 -0.01717168 -0.14006332 -0.6724646 -1.0192097 0.80123186 0.9504559 -1.2805314 -0.5807914 0.896189 0.33546442 -0.39213988 0.4168591 -0.19898553 0.4688271 -0.19951963 -0.16502249 0.35530898 -0.28826576 0.1674975 -1.0249195 -0.5248296 -0.41996875 -1.0628653 0.86478555 -0.9301387 0.3867591 1.125217 -1.2330128 -0.60812795 -1.1290704 0.75304854 2.606238 0.52431655 -0.9688595 -0.8177575 -0.1507181 0.29839373 0.4075482 -2.3022265 0.7348932 -0.017953753 0.15400083 0.7115634 -1.3487531 0.42999315 -0.017156795 1.0177338 0.68687034 3.011559 -0.05150963 1.8816191 -1.5841928 0.13680883 -3.24706 0.042581797 -0.48651633 0.78527355 1.1354506	Acetic anhydride is an acyclic carboxylic anhydride derived from acetic acid. It has a role as a metabolite and a reagent.
45266613	7.8141775 18.815117 6.253664 -7.0816483 6.137889 -22.683945 -3.694665 15.0892515 5.3982277 12.920391 16.423416 -12.491207 -2.1256146 7.431249 5.4862905 -10.467724 5.110487 -1.6360359 -29.173613 11.801647 -20.611998 -17.87448 -18.16252 -14.351304 -16.201849 6.4625726 3.9990213 15.5792055 -7.295168 -15.067428 -1.2478619 -2.5904248 1.7164997 14.963215 17.857925 7.6866837 4.3351216 17.616375 0.16522431 4.7799206 -13.817077 0.76419044 -3.3612516 -8.072322 -15.779818 1.4544846 8.507386 -0.8664089 -3.9178512 6.9547324 21.892128 -1.5927409 12.83124 9.945368 17.842337 -4.7294593 3.3063056 -2.4648836 -9.667057 -11.512296 6.3726645 -10.945087 8.936563 11.943855 -3.2406168 -0.41656196 7.939049 1.2841094 4.815643 2.0856164 0.15894741 7.294786 -18.86634 6.300805 -1.8054147 2.0518966 -18.111565 6.4652 5.7146506 5.4838285 -7.675751 -10.906092 -1.8667598 6.7400885 2.7190106 -2.457445 12.392797 8.386106 14.5957775 -7.4100394 -4.3945765 -0.65060323 5.1587133 3.370175 -7.9226913 1.3602664 15.099246 -1.5365452 5.378508 2.4126515 9.056478 7.7390304 -9.836136 -1.29274 -2.7837274 -3.8500676 0.81837094 -2.8362658 7.0773807 21.000042 -17.887802 -5.5454817 -11.37354 -2.191133 15.3939 0.64740586 -2.2124918 -0.12637913 13.058785 11.505956 18.16598 -3.5643325 -24.031847 -0.6374012 11.269223 -21.677135 27.384752 15.02126 -1.198019 19.976402 12.136286 0.5579084 -17.351545 18.414694 23.184448 2.6495388 7.8884892 -0.424006 25.235199 15.015149 -0.07053709 -6.2417397 3.2405388 15.514998 25.595837 -20.980581 -3.8168874 25.046509 -20.465092 2.9294202 13.976256 1.7812881 -21.742771 0.91903484 -4.7072735 4.0824656 17.23463 19.08606 20.842602 -10.426402 -12.6719265 2.265192 -19.893736 -10.419076 8.289918 -12.250003 26.290836 10.842749 -18.807617 -1.268664 7.228762 11.952642 11.258293 -6.812016 1.5292484 -6.945755 22.204756 9.960639 2.1040854 -5.2246037 1.7524557 -0.39325967 -6.7709117 -2.8249543 10.686933 -0.16907175 -3.0936592 -2.4975672 2.788968 -1.1480794 14.0866995 11.758881 2.4896312 -2.8132005 -7.4597545 3.7578 2.9439473 -3.6908495 -3.6822782 -1.7783934 -9.04443 -10.986005 10.348737 17.415354 2.2584076 4.7442746 3.1115763 -2.5386896 13.0701 13.639232 2.3204567 2.491715 -0.2140514 4.1136427 -0.56126803 10.868237 -4.219714 6.9437294 12.0847845 0.3913262 -2.175527 -8.466641 -8.802678 6.789939 -15.101106 -10.573072 -3.276468 0.06584435 1.2154201 -2.8390963 -1.2112286 12.8891 -5.3300376 -6.5785184 1.9212494 2.0870712 17.464165 -5.026771 -1.6449397 -4.6897917 8.059214 0.5350685 -1.4544308 -6.6529403 12.514937 -1.861453 3.4502735 -5.5947013 -3.3036857 -1.7993469 13.452369 7.750511 6.038567 -0.74567395 -2.5970023 8.185102 4.1579113 -17.888813 -4.0282855 -4.2987127 -0.849425 -7.394806 -2.6783512 -3.377398 6.684192 -3.8672817 5.1424675 4.216445 9.546757 -5.960291 0.39503115 6.421361 14.416589 -0.5323639 22.11704 3.5619173 -0.3443485 -13.07716 0.25076672 3.8639743 2.8267417 -7.0560837 -8.750191 0.92437875 13.071748 -8.717082 -0.057749376 -7.888521 6.9808006 -5.3002768 16.730753 0.49101707 14.460923 -6.611086 3.9344614 -16.835066 -3.9405663 9.1063385 5.6403956 7.907238	Propionyl-CoA(4-) is tetranion of propionyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a propionyl-CoA.
20849025	0.18280539 1.3940154 0.15653643 -3.7971287 -0.9423445 -3.705819 -0.40935627 1.9107352 -1.6085854 1.1886086 1.3967197 -3.0742705 0.26622218 -1.8551109 -1.1040285 -2.4784415 -0.39086992 -1.2103546 -3.3838663 1.9496764 -4.4590845 -4.030644 -1.7989033 -4.1999326 -1.0503638 1.1027539 2.865993 3.2895174 -1.5512943 -4.0109324 -0.47202206 -3.5326757 -1.1806552 3.34393 2.4197211 2.437974 -0.2873189 3.5819595 -0.85279566 4.6439624 -1.8002723 -1.0040476 -0.08966096 -0.5168032 -4.2917356 -0.04872015 0.6457702 0.17430481 -0.46924075 2.7302935 3.4673634 1.1105654 2.0933106 2.4513898 1.7761908 -0.6550715 2.7571929 -0.4422049 -1.0213195 -2.0558276 0.2893409 -2.1336887 2.593666 2.3009205 -1.2506405 1.0342296 2.8720143 1.0805739 0.67537874 -0.45356178 0.6361784 2.9011264 -4.441446 -0.37488508 -2.464306 -1.1413525 -2.4011848 -0.007618569 0.4588245 2.3979037 -2.5676036 -2.2990758 -2.4233606 2.3768866 2.1583564 -2.3074086 -0.9061047 1.7201312 2.4162717 -0.49284172 -1.3925765 1.18516 -0.5809272 2.1730115 -0.87679076 1.81343 0.607648 0.17019087 -1.1963259 0.21406929 1.4681541 -0.08226961 -1.6812388 -1.2589473 -1.1741903 -0.9674322 -2.0376525 -1.1428349 -0.7099089 2.4312472 -2.848612 -1.6253843 -3.4900103 0.35144225 0.6326936 -0.76601034 1.3272436 1.5116746 -0.12643734 2.6138341 2.4877222 -0.49710312 -1.0644999 -0.25628078 -0.055814862 -3.2577949 3.8931227 4.06287 -0.16738614 1.4351169 4.6694818 -0.94747907 -2.7544155 2.1834989 1.5832645 -0.92982084 -0.47373173 0.16514717 6.861749 0.5693228 -1.1974874 -1.3097681 -0.83627474 3.1250513 3.3007236 -5.0548043 -0.251341 2.2495449 -1.6882114 -0.04867985 0.344261 -0.945116 -3.1965845 0.949544 -0.10916938 -1.1436912 2.7444718 2.0248585 3.03417 -1.4403917 -4.579937 0.7357415 -1.3159738 -3.3276017 0.7247695 -3.3940432 3.0067766 1.941258 -3.0126622 0.49382514 -1.1813401 2.4715536 1.173845 1.6462419 -0.28882506 -1.6356287 3.0275686 3.940414 -3.231963 -5.0592494 3.2463703 -0.14775063 -1.6575191 1.9417529 2.0382671 0.88913333 -2.1896338 2.0636659 0.72244275 3.7781625 3.4139817 3.9355993 0.12134011 -1.0901688 -1.6714739 -0.43368483 2.047607 2.3697736 0.93994915 -0.9498816 -2.6456742 -0.5954451 1.2386014 3.579326 -1.6451498 -0.8547555 2.1610816 1.4314357 1.7086294 1.9987916 0.2757362 -1.1891735 -0.5622065 -0.7849351 0.9872008 0.15591188 -3.3216846 -1.4219415 0.7123841 0.79447067 -0.12248512 1.9812814 -2.0486565 1.6753029 -3.9859457 0.38729846 0.25525564 2.1798418 -3.652302 0.96845937 0.17449373 1.3166562 -3.7754462 -2.2998874 2.634811 0.3561337 2.193396 -0.73143816 -0.3237118 0.16751881 0.98651636 1.5702419 0.31801432 -0.6653845 2.0816424 -1.0544013 -0.29387847 0.58518696 -2.193936 -0.033896014 4.245713 1.1839181 -0.7668567 0.8489405 -1.5772271 -0.7383651 3.1189485 -0.62285185 0.26459712 -0.6222823 1.7011374 -2.9746704 -0.3261421 0.037380822 0.4926647 1.7968633 0.42146173 0.9961599 2.636308 -1.5008022 -0.8267032 -0.4247263 2.4118428 2.9684122 2.9008088 -0.8718805 0.7149974 0.06901927 -1.2889911 -1.1293584 -3.323148 1.1398872 -0.36602715 0.199011 3.4126513 0.20592141 0.3127339 0.26013938 1.8165048 -1.2886755 6.0802765 0.07307723 2.8582416 -2.3625462 -1.4481366 -4.888948 -0.5359615 0.5522709 2.140191 1.8303545	N-isovalerylglycinate is a monocarboxylic acid anion that is the conjugate base of N-isovalerylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-isovalerylglycine.
101987000	4.2979717 13.963366 4.005616 -4.220579 -5.8629813 -28.042122 -1.7145313 -2.9969275 19.770384 14.704035 9.865984 -15.199425 -17.599987 25.783756 12.478038 -2.0261123 24.974354 -14.213278 -41.2416 19.304243 -11.512928 -34.97139 -22.04101 -3.0023115 -22.836592 8.766143 0.7569412 25.22721 1.9863931 -15.851737 5.649487 1.8897215 0.8890759 18.704819 36.398685 -1.6014714 -8.031909 18.259596 -5.3491054 -0.4330205 -22.981194 10.150953 16.576448 -4.711524 -6.8035855 -1.410571 -1.0507108 7.1623683 -3.1880014 30.945099 14.732434 -13.20336 17.829218 0.03413266 21.417063 15.674165 -7.3350883 23.655766 -6.61006 -2.7344608 15.28293 -18.249071 -3.8718202 25.611582 -13.757101 -6.721548 7.675379 10.989366 1.1277263 -16.002321 -8.957224 6.480044 -23.118422 3.6324673 7.8760524 -14.023263 -20.273165 28.729143 3.7726808 10.239786 -14.559391 -10.186601 -7.4343286 13.546808 9.475115 -8.431379 13.903144 -4.5997047 21.850887 -8.161754 5.0869694 -3.3209755 -7.4233937 5.9491725 -2.0534124 0.93020487 9.461118 11.114375 -6.953771 -10.006141 13.43373 -16.44427 -22.839857 3.211065 20.196892 15.165462 -9.950769 -12.154057 -3.3488035 16.26594 -20.49719 16.560484 10.341514 -5.04561 27.539228 -19.488636 -4.6801286 2.748107 20.11875 21.243387 16.088314 10.371535 -18.222881 -7.792844 18.995548 -39.757954 30.196857 12.025665 -21.565193 18.837194 -0.7779247 4.8774652 -25.701527 21.013096 38.65394 13.848311 11.263538 -1.3760418 31.17733 27.042877 -19.30659 0.68844813 6.7057443 8.837258 28.749363 -18.511932 -20.346413 24.29318 -20.904142 2.0600967 4.387355 2.2760074 -19.482368 7.9555173 6.598591 6.4059677 28.650225 17.331787 33.391403 -12.77998 -26.79617 5.917532 -15.331896 -3.806458 -9.459579 -0.7027997 48.4907 12.474669 -21.827469 -6.6297665 14.608502 23.468369 8.027133 -1.1255438 -8.047565 -3.0255332 10.3272 21.688173 -6.919041 1.2929317 -21.639784 7.7575545 -23.895699 -1.2981805 8.56236 -5.166183 -5.036078 -7.2302985 5.8387394 -0.5713783 18.038887 13.615274 8.063581 0.5939678 9.089312 8.591929 12.521098 -1.8110285 4.3329124 6.506173 6.799091 2.9954488 14.152108 28.911217 10.33566 4.799344 5.3565907 1.3912706 4.3301606 17.99788 3.258762 -4.142522 -20.457672 -15.952717 -2.0839055 10.982989 -1.3363523 -1.3072162 7.342585 -3.6673322 4.2639494 -11.123335 -6.354184 10.807382 -3.2496958 -26.085836 -15.928879 7.7116737 10.039689 13.825934 -0.41400498 5.15832 8.771621 -2.648405 -1.6377208 4.929987 18.836302 -1.4936495 -21.185673 -21.79661 -12.457678 -0.63976413 -9.72701 1.851428 2.6215847 0.4804712 -0.17045273 0.0012953854 -8.033379 -12.023361 5.02534 5.3937 -14.302101 9.24432 10.600234 23.285242 6.1623316 -24.031595 -3.775941 6.876457 -22.221333 -3.424956 -4.497993 -0.5835308 -2.186963 -11.375265 13.616409 4.2599044 17.972963 -6.77865 2.9577863 -1.8056613 -4.3072615 15.498621 26.72019 16.905514 -4.913024 -4.0700936 5.042544 0.36454642 -12.720813 -9.385023 2.5682187 0.799503 10.272995 -17.87223 -23.450462 -5.1860485 27.890017 11.316796 11.769504 -10.680838 39.215965 4.8582435 -3.4123168 -34.874077 -0.6884328 -11.0082855 14.341178 12.045916	Soyasaponin A3 is a triterpenoid saponin that is composed of soyasapogenol A having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol A.
129626746	4.533744 9.324494 0.17326868 -5.4840307 -2.5533235 -7.9102015 -6.237508 3.4649677 -4.7249446 6.5738473 5.765282 -5.8866553 -0.3980214 4.777463 0.3878452 -1.5946807 4.2389355 1.7159796 -12.493904 5.3439 -5.8330607 -7.0132365 -5.779069 -8.696718 -7.3241906 6.9375687 4.288701 12.69086 -2.609729 -6.34072 0.1558713 -5.033449 -2.1048744 7.318851 13.696821 3.543535 -1.2072073 7.8418894 -4.60296 2.5677173 -2.498482 -4.4887676 2.226226 0.39404714 -8.239119 -0.48086676 -0.55474913 1.8327353 -1.6842873 6.299979 7.5882044 0.20328024 7.398654 2.6812725 4.981801 -2.7613435 0.4000457 1.5310864 -0.7154474 -3.8434799 1.9368412 -8.80916 0.37452295 11.809402 0.7630404 -1.6393872 3.3996859 1.1744636 3.7570055 -7.9918537 1.8819252 4.3234344 -6.8690376 1.618393 -1.8262315 0.7734201 -6.1697984 7.9337344 1.9776996 2.7948656 -6.892174 -1.65145 2.9432716 6.8401694 2.3240564 -5.09454 1.9084095 -0.23338908 10.3574705 -6.297043 1.3348616 2.3218114 4.048703 -1.4826821 -3.4582074 2.1906173 -2.077546 -0.17843625 -0.2515737 -0.3320728 5.135648 -1.2429819 -6.90537 -4.091015 0.45528013 4.631796 -4.209427 0.38515115 0.5662958 7.3055243 -6.037364 -1.33704 -6.290991 -2.0435383 3.2625675 -2.692932 -4.299677 4.8918924 6.9053407 7.0310774 9.099122 2.323545 -2.8072984 1.1916742 5.923104 -15.263557 10.396765 10.372924 -6.9856977 5.848333 8.703248 -2.4934366 -6.341796 3.6196759 8.585308 -3.2708752 3.0340595 1.6525708 10.69962 3.0163846 -1.4908384 -0.054563276 1.953382 7.2893753 8.125147 -10.066292 -2.993427 8.606418 -7.345277 0.385165 0.24061552 -0.95601076 -10.275194 1.665696 -1.2349206 -0.22297323 5.146905 8.431014 10.478378 -3.4591553 -12.566485 3.5592413 -1.9186516 -6.617879 2.9448698 -1.6664599 7.661494 7.6997247 -5.160637 2.9660163 -1.7778063 7.600638 0.118717745 0.5886308 -2.3677506 -0.16895169 9.000075 6.6685853 -4.3456807 -5.1669545 0.5844317 1.8819948 -7.6844773 1.3457074 5.62528 1.5852787 -2.477658 -2.9624884 5.103152 7.0544386 4.5963764 9.963005 -0.5043607 -2.2524705 0.50473773 5.5039163 4.5533934 3.7783492 4.446794 2.6372693 0.4951186 1.4525979 3.0011425 4.1100197 5.224083 -3.369352 0.6556879 -4.2063103 2.6823637 -0.041815296 1.6023959 -0.28571966 1.3627017 -7.656517 1.2020885 0.064648196 -0.36361867 -4.72409 3.085667 -4.230086 -0.6423179 1.5857201 -2.7324364 4.114886 -12.502024 -0.9166653 -7.680955 1.089284 -4.579864 5.7551746 3.1507795 0.08613998 0.0059648156 -2.42392 3.6961002 -1.5638828 8.757622 -1.4463919 -6.1954846 -6.225345 -2.3484704 -2.7036917 -0.341872 -3.3760245 4.4119654 2.0925696 -3.5030344 -1.022582 -4.6650677 2.6378698 8.577044 1.8807461 -1.220775 4.8292785 3.256906 -1.2707055 9.256155 -5.609016 -7.241038 -1.5693463 1.7517247 -3.8898084 -2.5247188 -2.8457127 0.87053156 2.1348023 5.503184 -3.865293 7.43178 -2.3387651 -4.215064 -1.2558575 0.19478452 0.13358647 5.592545 8.491635 0.83962655 -2.1541884 2.1535625 -4.0902114 -6.404837 2.1089542 -1.2993027 1.5088437 6.58912 0.02633987 -4.9446898 -2.3934712 7.6466103 4.3966327 3.436483 -0.038415916 9.188161 -3.189749 -0.08269702 -7.991506 2.1947086 -0.25865614 2.6378562 3.7058198	19-hydroxycarbocyclic thromboxane A2(1-) is a thromboxane anion that is the conjugate base of 19-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a thromboxane anion. It derives from a carbocyclic thromboxane A2(1-). It is a conjugate base of a 19-hydroxycarbocyclic thromboxane A2.
8292	1.5419036 6.750963 0.26067445 -0.86612535 3.7085247 -3.282844 -3.7502465 1.9976826 -3.0160189 3.4043324 8.296741 -7.000524 4.1058145 7.1690946 2.1009934 -2.399222 2.0088832 0.08946265 -9.486257 6.0214477 -4.8117285 -0.20476295 -1.3622397 -5.4117727 -3.394105 0.05224973 -2.3848615 5.310923 -4.337327 -4.6926527 -1.0456862 0.3487269 -0.3671019 5.0888095 3.1881452 1.8316259 -0.41868532 5.2551527 1.6751755 -0.8679483 -0.9468496 1.725984 -2.3631728 -3.051503 -4.112969 -2.4756987 4.9211636 -2.6201446 -1.2730327 1.1526823 6.906544 -0.41327354 2.1968882 3.351587 2.096801 -3.0721784 -1.5571175 -4.053516 -4.874955 -1.5362113 -1.2123535 -2.4737525 1.203879 5.767735 0.48105836 1.8965768 -1.5219914 -1.3828351 0.57221997 2.2908738 -0.95538795 -0.012173809 -3.7625873 3.0194228 -1.3144636 0.99623483 -4.824679 2.998517 3.5879128 3.3483925 1.178115 -1.2196007 0.30723232 2.0424244 -2.6339161 -0.6236065 2.833522 1.0177817 6.7146173 -2.245944 -1.8036801 -1.2176768 0.98738533 1.332453 -0.72096485 0.76188445 5.3062954 -1.975895 1.620294 1.6798408 0.10944174 1.113184 -2.802724 1.0901686 -1.5375782 1.3287067 4.262846 -4.9499826 0.37244168 7.2431893 -4.630499 -1.9420977 -5.2991085 -1.9339694 1.2747542 0.9038956 0.70415473 -0.19257408 2.1557827 1.7122437 4.176167 -0.97725964 -5.9333386 -2.6934948 6.4908557 -7.1539936 7.697084 3.6380653 2.071574 5.7610607 5.1996956 -1.8031658 -4.7970505 4.4315004 4.235898 1.0342603 1.0386329 -0.55798596 3.081533 3.6764138 -2.0910902 1.3843867 0.30606088 1.927354 8.748551 -3.2595406 -0.861563 4.843092 -5.0970364 2.7667289 4.2174373 -1.8162715 -7.82202 0.662613 -1.8333577 1.2345908 1.2668704 4.315973 4.961167 -3.894649 -2.9779663 -0.54129136 -6.752768 -0.66533583 5.5284615 -1.9113913 7.8386183 5.174781 -4.724879 -0.7591632 2.9062657 2.5871377 3.3390586 0.12487887 1.9765706 -3.156613 8.21273 0.71706676 -2.344492 -0.86393034 2.833838 2.8490682 -1.7140526 -2.3312042 4.386965 0.7536355 -4.4416447 -0.1375807 0.91152453 -0.6853332 5.6297655 2.1033444 -0.49131706 -2.9621844 -1.9120477 -0.5898866 0.5126568 -0.21866691 -0.3660493 -0.39035204 -2.0662198 -5.1209307 2.259983 2.5292046 1.5367167 0.969779 -1.1657583 -1.3388795 4.479096 4.4073505 -3.8943884 3.4043639 2.36224 1.5306895 1.579829 4.4136333 -2.8368895 4.439351 3.2876127 -2.4419627 -0.81661755 -5.5162816 -4.131447 -0.80174536 -7.8741937 -0.5176258 2.2659416 -3.1300344 1.7484004 -1.739476 2.92985 7.8193393 -0.08691949 -4.6373024 -0.97923356 2.3139052 1.5140059 -0.9118165 0.29804125 -0.21947056 2.0784194 -2.2283955 2.943161 -2.1526706 -1.3089776 -1.8704597 3.9493208 -2.474445 -2.189417 3.145218 -1.0185932 3.3697891 4.4808545 -1.9629911 -2.1129985 1.2153635 1.2899164 -5.4058347 -1.1049161 -3.2400413 0.42909336 -0.71464723 -5.741079 -0.98188025 0.6567771 -0.86609244 0.6074925 1.2574077 2.3185153 2.345968 1.9955205 -1.3624818 4.139746 2.2015986 7.668298 -1.94501 2.9087517 0.38586962 4.4816995 -1.5270798 -2.4140618 -8.055483 -7.831971 4.05498 4.5872345 -0.37421378 4.968294 -3.0889182 2.0561574 -0.8096309 3.448521 1.5647559 4.2779284 -3.0704212 3.6543696 -2.1264539 -1.9895676 3.2110884 0.030885056 2.5277693	Fensulfothion is an organic thiophosphate, a sulfoxide and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an avicide and a nematicide. It derives from a 4-(methylsulfinyl)phenol.
439230	0.0029353723 -0.43546054 1.8303318 -0.87874657 -2.6586199 -1.7782906 1.2564213 1.8556675 -0.20168856 4.3068485 0.26803812 -1.2754529 0.040390402 0.60555977 0.23642358 -0.8748732 4.7364697 -0.66384673 -3.6863523 1.231317 -2.5075152 -2.53779 -0.26953113 -4.8870025 -2.2920856 0.5814049 1.532185 4.81277 -2.26649 -2.0722938 -1.1506234 -0.11070709 1.1242462 3.4379845 2.121702 2.245458 0.9142001 3.458331 -0.89188844 3.293364 -1.5882461 -0.60207266 0.91123974 -0.82694316 -2.730267 0.8975188 1.7301562 0.5393741 -0.53146565 2.6494179 0.9526716 0.7010925 2.577952 0.793468 1.3263756 2.1557817 0.48392585 0.24849384 0.1704253 -2.345899 1.340991 -3.9050982 2.1186202 3.5421488 -0.068897 -0.8749581 1.2925428 0.1631869 1.1459969 -0.3649492 0.3909605 1.5895864 -2.8424618 2.1849232 -0.24791801 -0.5622561 -1.0785946 2.0051014 0.8991277 -0.4412196 -1.0368454 -0.39139402 0.5191188 1.380687 1.4859579 -0.78984815 1.1214192 2.4341736 2.9144742 -0.36961907 -0.5490376 0.36961788 1.2977613 0.9728067 -0.07870774 0.5714986 0.6781894 0.7204657 0.57847834 1.1642749 1.2678944 1.3990612 -0.84018576 -0.4240193 -1.5585353 0.6210561 -1.4853297 3.1755135 1.6311827 3.2980866 -2.2008657 -0.29273346 -3.3001378 -3.1383014 -0.6135725 -0.561789 -0.65884846 1.5041254 0.349362 2.7777503 1.2195112 1.223987 -1.8100104 -1.128684 -0.97407526 -2.5419407 2.5386796 2.5941517 -1.487645 3.6161973 2.17196 -1.4333755 -2.8667555 1.4477396 2.4188037 0.7824807 0.48412067 1.7901616 5.945393 0.7193177 -4.3794684 0.33890277 1.1641521 3.0832608 4.188738 -5.7501984 -2.72615 3.1461508 -2.8361535 2.1808712 1.1298196 -2.756589 -3.4767876 2.4343941 -1.0679036 1.7822813 1.9385637 3.1335845 5.2627735 -0.20829004 -3.4058418 1.0322857 -2.244123 -2.559641 -1.0877905 -0.07041788 5.2564344 3.4968762 -2.1411119 0.6926762 2.147638 3.3344326 1.2386508 1.0302896 0.014698811 -1.4840224 5.0823693 4.1503344 -2.935331 -1.0969886 2.0773234 -2.3745813 -2.716219 1.0069528 1.6039293 0.43882382 -0.872879 0.8204577 0.20265734 0.8229201 2.9072287 2.667975 0.961869 0.1947597 1.4591894 3.5636363 1.8658427 -0.11519784 0.81430286 0.66941917 -2.453304 -1.0311991 1.984812 2.8670828 -1.4050261 -1.1058927 0.08092953 -0.6500309 0.9910207 0.80210245 1.6632115 1.3348223 0.08608085 -1.5016569 1.3895817 0.71643317 -3.05121 0.084955215 3.4929676 -0.11305459 -0.14118537 0.80696666 -1.9024266 2.6901348 -4.6386676 -1.77966 -1.7117573 3.265368 0.5896632 0.084864825 1.6067885 1.2369288 -0.7593404 -0.36405516 -0.79652137 0.6197996 2.7931828 -0.026738241 -2.301186 -1.4596705 0.17645825 0.28523967 -0.25350767 -0.80992186 1.9881929 0.4950242 0.26679558 -0.65008235 -2.4782233 -0.091918156 3.148256 2.6884058 0.49879965 1.7671624 -0.91668445 -1.2972167 1.8603333 -2.7595232 -1.6358491 0.10891861 -0.17693895 -0.96258783 -0.66604537 -1.4696307 0.6863277 -0.27207425 3.0083337 -1.162599 2.376125 -0.8928426 -0.92888176 0.23637098 1.8843479 1.9530395 3.5891745 1.5318744 -2.9147701 -0.8139442 -1.1365554 -1.035689 -3.7480962 0.24116877 -2.2805233 -2.040428 2.3217018 -2.2443135 -0.7151928 -1.3172944 3.5063677 2.3667967 3.8371167 -0.35513568 3.947466 -1.82086 -0.51380694 -4.5447702 0.48461685 2.881618 4.0467815 1.8648558	(R)-mevalonic acid is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of a (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.
695679	0.32143706 7.3328757 -2.9397674 -3.3263538 1.9814882 -3.664808 -7.4803066 3.0581396 -4.7816935 3.2545667 3.5366786 -3.3235164 0.34326702 7.593105 3.446057 -3.7731519 0.9014641 0.9813079 -5.7792397 3.3453834 -3.0855472 0.0649679 -0.73013186 -3.597763 -1.1158409 -0.8710087 -2.2233164 2.8086226 -1.0399799 -3.2172086 -0.9530881 2.2964966 2.068231 2.6239011 -0.0152475145 3.2831874 2.8556478 1.2911776 -0.1545974 -2.19515 -1.7629987 2.1558416 2.037321 -1.101851 -2.539931 -1.5737234 7.816802 -5.239817 -0.73772806 -0.21296385 4.95032 0.921047 3.7876332 2.3362284 -2.23203 0.2053087 -1.5665445 -4.704513 -4.9546375 -0.7676194 0.33510622 -1.5872422 0.5145163 2.3436246 -1.1998761 1.9521761 -2.4077969 -0.05560795 -2.8775353 3.1168964 0.003220003 2.1513252 -3.5564315 -0.55014753 -2.4882224 -0.6938734 -3.80711 5.4077954 5.194718 4.7674685 2.4852116 -2.704789 2.9200337 0.3775979 -3.077111 0.43112543 2.271899 -1.4651097 6.698728 -1.7032264 -3.8362257 -8.087698 -0.7809276 0.3387118 0.15939298 1.103041 -0.5724118 -0.4773011 -3.8758562 1.2073056 -2.1303554 -5.250361 -3.9153836 -2.5499763 3.6086068 0.96089834 0.24185285 -2.1519969 1.3669527 0.5443564 -2.8859332 -2.8412075 -4.7342668 -3.9411356 4.790852 -3.8000896 2.8346207 1.2445422 -0.25865662 5.88753 3.0745587 -2.6318169 -4.7380657 -0.19901428 8.169935 -5.1786895 5.3334556 2.871877 0.38392237 1.390487 4.0079055 0.29628795 -6.453055 1.5623206 6.791823 1.7847458 -2.1316965 -5.867403 -0.48858953 4.058658 -2.6310122 0.45723537 -0.037828404 3.9207056 7.748759 -4.1892376 -1.7250394 2.1050684 -7.4831905 1.5396382 9.415604 -5.726597 -8.8005705 2.2881198 -2.8305154 -1.913919 1.6040841 0.26683056 0.39585903 -8.630166 1.6651943 -1.173363 -5.7493563 -1.2885773 3.9031577 -2.1361678 8.516855 2.332307 0.8939547 -2.6081498 -0.60666656 -4.1129203 7.151709 -0.91590714 3.869041 -3.1753953 3.3295891 -1.3167858 -3.9422023 1.042799 5.6973977 -0.09291725 -2.8971834 -2.9317174 3.7784607 1.2510011 -5.538767 3.4841912 -2.1516576 -1.9743874 8.610222 -3.0171566 -1.2164254 -2.443034 -4.192224 -3.7991028 1.4717743 -0.5753597 -1.1923475 -0.9767611 3.3332117 -9.170335 1.0888919 2.7371945 0.658316 2.1840756 -0.044694316 -2.1468127 6.8525066 2.4687662 -0.4386784 8.261298 3.3095927 4.591568 4.5191793 3.4545443 -0.89545393 3.6927438 -2.6248732 -3.1064296 2.1791258 -10.757189 -4.1305118 -4.2321167 -5.9302106 -0.06321176 7.6546755 -4.6386433 2.5431838 -3.6882334 0.3796667 6.7792387 3.7241442 -2.5085132 -1.5878615 0.9300717 -3.5786817 0.9505619 2.8549197 -0.5084349 0.856358 -6.854391 -4.8279896 0.40742606 -1.1373916 -1.3422791 4.6817927 -0.10597488 -3.5212955 1.9131029 0.91732866 5.253492 5.0299273 -1.3418663 -3.2234042 0.5123491 4.2228756 -2.5503256 0.5105259 -7.362437 -1.467775 -1.6660278 -6.38885 5.2245255 -4.7817883 -1.5842305 -3.2999496 1.9452323 0.21440633 6.054891 1.2250519 0.44943145 2.936059 6.3038383 9.3985405 -4.7375507 3.6836123 4.1154304 -0.7087988 -0.33721954 -4.156384 -5.785036 -1.9612143 6.5491657 2.0199451 -1.9809403 4.594989 -0.97564375 2.3154259 -1.759536 1.241107 1.1866447 4.395608 -1.6175324 2.4114702 -4.008004 0.67785376 2.9518645 -0.70560855 1.7872986	Tioxazafen is a 1,2,4-oxadizole in which the hydrogens at positions 3 and 5 have been replaced by phenyl and thiophen-2-yl groups, respectively. It is used as a broad spectrum nematicidal seed treatment. It has a role as a nematicide and an agrochemical. It is a member of thiophenes and a 1,2,4-oxadiazole.
6918248	-0.18043618 10.0805235 -4.381635 -2.0442944 2.571819 -3.792591 -13.870146 3.7649493 -6.4226837 3.718107 7.537162 -7.40451 -2.940743 15.203705 -1.5165915 -0.8988904 9.375397 1.6620673 -10.356457 7.782222 -10.703224 3.5842116 -3.323485 -9.750054 -2.4398246 -2.621202 0.7855248 10.037759 -2.8398225 -3.8371317 -3.6018171 1.7733647 3.337563 7.015891 -0.76538515 2.9807866 9.769541 2.7490778 -4.7822623 -2.7052479 -4.910833 -1.417674 4.233441 -2.5063746 -6.645563 -1.7145886 9.301135 -7.0740027 1.4564465 -2.0102763 7.5175543 3.8196642 3.7479472 -1.3085788 -7.538294 -0.017980024 -2.493042 -8.684796 -7.8237486 -2.1357415 4.284805 0.72972614 -0.59995884 3.451301 -0.7741821 3.291692 -1.8927623 0.007690889 2.2353425 3.104266 -1.061256 2.742438 -0.4165962 0.23443952 -2.9950843 -3.2894912 1.6747035 9.963446 11.498975 6.7909336 3.17227 -6.9479837 2.4350364 2.436734 -0.09588112 -6.339724 4.7187257 0.77862644 13.551228 -4.5218315 -5.4025636 -9.630482 0.06249049 0.37295508 -3.2729578 5.748595 -2.8129091 -1.5495491 -7.7166157 5.8524265 -2.4470658 -4.121206 -5.050763 -2.4435587 1.2603188 4.8428 2.0267227 -1.2262084 -0.50209093 6.101327 -3.786793 -4.532927 -3.2117624 -2.9657304 8.454063 -7.2406187 -1.7894473 1.7910016 2.3432488 6.366206 2.6088269 -4.392731 -10.414247 -0.60594803 6.150134 -8.580323 10.046858 9.935268 4.4529686 6.2224193 7.711466 -4.1565585 -15.8592825 8.169527 10.691219 5.010765 -0.36729038 -4.965864 0.94940436 5.8454504 -2.4953568 1.2679645 6.460086 8.759094 13.310398 -6.973309 -6.0508575 8.716344 -7.4201226 3.2181585 8.496068 -6.8755326 -9.2259445 2.9018312 -3.930389 -2.0718386 4.3023195 3.730264 3.3182204 -6.2362504 -0.6292073 -2.2758675 -11.583123 -3.8955753 0.1600195 -7.9136386 15.517531 2.3899071 -3.265953 -4.379213 -3.5277534 -3.6417217 10.775435 -3.5064437 8.308519 -6.1330748 5.5167465 0.4522285 -7.5788884 2.8422797 12.676689 1.2710539 -3.6315432 -0.889507 8.706013 -0.9600792 -6.625686 5.5293255 0.19121991 2.5219774 15.206689 -1.4937423 1.1172493 -6.5155816 -6.941942 -0.69138753 1.2057687 -2.7769682 -2.37751 3.7798913 5.9670315 -7.5364795 0.7599963 1.1795278 2.0822515 5.838967 0.7016755 -5.699292 6.8702974 5.0994954 0.24375066 6.647523 2.260312 5.727184 9.700799 0.8419268 -1.925297 1.5602489 -8.411891 -2.2126446 7.4530115 -13.145457 -8.908728 -10.576566 -9.795024 -2.366922 3.6567829 -4.867714 2.9569433 -2.6423028 1.4497639 9.129 4.1418266 -0.8596377 -2.0833142 1.7683164 -2.4576285 4.1728787 3.2302852 -1.5879357 2.2379265 -9.93694 -8.328102 2.6393433 -1.9491618 -2.587619 7.034119 3.9007237 -8.717025 4.420084 8.5069475 10.061324 11.833264 -1.4389555 -10.686532 2.0129557 4.6922836 -9.348533 0.170032 -8.583441 -2.281613 -0.17854762 -8.445745 4.8632846 -9.032628 -3.238892 -3.5495338 -1.6230646 2.4176443 5.1007037 3.2416105 -2.0327406 1.1476405 7.8789105 17.21666 -6.05753 0.53960073 1.7357627 -5.5858927 -3.7412083 -12.8141 -6.0637665 -10.879815 5.315322 4.776101 -2.72343 0.785203 -5.25883 2.3137164 0.8712011 1.549774 1.5617203 13.259576 -6.0406933 4.3083286 -8.102099 0.6166563 4.6900225 1.3285336 4.581335	Flibanserin is an N-alkylpiperazine that is 1-[2-(1,3-dihydro-2-oxobenzimidazol-1-yl)ethyl]piperazine in which the remaining amino proton is replaced by a 3-(trifluoromethyl)phenyl group. A multifunctional serotonin agonist and antagonist which is used for the treatment of pre-menopausal women with hypoactive sexual desire disorder. It has a role as a serotonergic agonist, a serotonergic antagonist and an antidepressant. It is a member of benzimidazoles, a N-arylpiperazine, a N-alkylpiperazine and an organofluorine compound.
91860861	-3.0522602 16.280237 9.445825 0.6225034 2.384646 -41.05403 3.8420632 -1.2831002 25.70333 7.183005 -2.921972 -11.197697 -19.82866 16.593168 10.412127 -4.8848934 10.467539 -15.738377 -49.843178 22.775898 -10.872653 -29.110327 -21.506756 -10.1455765 -20.407639 6.0307584 3.5333955 11.082148 3.8248546 -11.181378 3.537282 -1.9272804 7.067802 17.43719 35.67983 -0.9053251 -9.311037 19.699253 4.422744 -0.4488471 -24.430109 6.483323 -4.127264 3.1331534 -5.800348 1.3424574 -1.479265 12.760235 -1.8006574 41.720734 13.499969 -5.6339216 18.950735 0.46684194 30.141113 1.5203639 -8.080016 17.74689 -7.0636644 -3.2482865 7.76058 -15.433634 0.33119008 11.325317 -10.717753 -1.8742398 6.6563573 8.880727 -3.1186228 -17.177605 1.8950722 9.646425 -16.180601 10.328554 2.521606 -12.045883 -31.397064 24.212309 -4.2870083 4.209931 -15.360718 -14.858181 -9.215328 4.5698695 8.994993 -2.452094 19.473894 5.445128 14.073631 -8.331579 -1.5380672 -2.7011309 -0.6285621 4.006892 -1.591542 -10.824939 17.424967 6.896423 0.313843 -7.2127814 17.741665 -0.87080365 -27.092482 -0.47756106 19.701185 9.539924 0.8885478 4.7581263 4.3323994 7.0520525 -13.263854 12.75478 10.538715 -5.537362 29.510315 -18.811298 -9.704519 8.456213 21.655409 14.9019 20.107718 5.7751203 -25.0524 -7.6197047 10.130046 -39.634735 29.671507 15.240529 -25.474771 15.767476 -1.229045 7.1268954 -20.894487 29.11403 44.020054 10.154275 12.767271 -6.0601773 27.201294 26.600344 -16.590439 1.4254999 8.767411 6.706041 44.43623 -12.143296 -16.796267 30.812887 -24.922031 5.514845 20.712097 7.75381 -18.586145 6.46137 -1.8054347 14.629229 35.92655 19.241217 37.646885 -8.918721 -34.690624 3.1648781 -15.470864 -1.2266034 11.796103 -4.737856 57.53852 13.739262 -18.068775 -0.4059131 16.13055 21.655926 16.03376 -6.6327643 -5.5596714 3.8658009 23.625973 21.844715 -4.989286 -0.7629711 -22.37625 4.700729 -20.394129 -0.7740286 3.1382172 -8.134134 8.863663 -18.225037 5.064081 -3.8273392 13.1108055 10.833493 4.045992 13.672401 1.8303174 16.307266 2.3268225 2.2758276 3.6181912 3.7470648 2.5439024 -2.2321763 11.080359 25.349133 11.581335 -2.4487789 -7.0251217 0.556798 -1.1719177 16.817533 5.217641 -4.510367 -17.073784 -8.174686 -11.483124 16.382011 -4.0500355 1.5554132 10.335403 -14.809137 -5.2071304 -5.1485667 0.566425 18.658728 -6.912051 -20.823946 -20.011156 3.5888839 11.420516 6.6506357 2.037942 4.6728663 7.5464873 4.957049 -6.1611323 1.718275 24.573986 -0.67332935 -26.579935 -12.235634 -8.861601 -6.0672283 -2.859273 -2.2887745 18.333506 5.59246 2.1663666 -15.114305 -3.9075408 -4.3321285 5.8013253 6.79463 -13.404956 11.580755 15.5706415 19.111052 -0.98431796 -30.484476 -15.092954 7.7624717 -16.095457 -11.464135 6.099007 -0.62749004 4.158278 -9.155815 15.568587 8.23273 16.96038 -2.07843 1.3430665 2.9242606 1.0723586 0.24162981 30.926003 30.732111 -1.3629391 -14.106135 14.341658 12.288416 4.079151 -8.388433 2.4692154 -1.1587409 19.4994 -17.402655 -12.313338 -10.309771 23.88301 7.742372 6.21478 -10.623059 35.25049 -1.6618838 9.733889 -26.866135 -3.9640012 -8.30185 15.700481 7.9174953	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a branched mannopentaose consisting of three alpha-D-mannopyranosyl residues joined in sequence by (1->2) linkages, in which the hydroxy group at position 6 of the mannose at the reducing end has been by an alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl group.
11338503	8.198413 7.231521 0.49981564 -8.330635 -5.160744 -3.5811236 -8.85213 2.8532162 -7.1952286 8.583318 15.990136 -8.423012 7.5654535 7.6067533 3.457215 -6.957079 9.18927 1.3296386 -12.085805 1.806089 -1.5045153 -7.189526 -3.2316012 -8.634123 -7.554892 1.5654888 5.518603 17.710846 -4.812903 -9.90299 -0.3682572 -0.36787754 -2.4046988 5.203468 13.5694475 4.7435355 2.187506 4.592792 0.5328531 2.843413 0.054814935 -1.1327418 5.3264866 -6.843589 -3.8264232 2.6614707 -0.011732429 -1.4397997 -0.9541572 1.2333529 9.566591 -0.6090891 1.7337611 5.1602144 1.4130733 0.5338599 -1.8927633 1.4808562 -0.15880808 -2.3203804 3.8486447 -4.6422977 -2.3058596 11.535049 -0.96440625 2.917776 2.0992298 1.3498849 6.1448407 -5.954928 4.5985575 -0.12710242 -11.50418 -0.64967716 -2.465407 -2.1864278 -7.23749 10.234277 6.3574533 4.683763 -6.1181254 -1.5758541 -1.0457165 10.097329 1.8161433 -1.8146358 -3.4604952 -4.0159173 12.862308 -5.933048 1.6598781 1.4457355 5.1947 3.0807154 -0.7017713 3.13389 2.4023893 -0.15131524 -1.2002779 1.9549842 5.446153 -7.415163 -6.5432763 -1.1860981 -4.1053824 6.0922523 -2.1212656 -4.9829063 1.8755718 6.3561244 -4.4485793 4.4665475 -10.225748 -7.0724163 1.9719747 -4.263815 -3.679637 4.900751 5.5198383 11.936323 8.457483 0.128528 5.1375155 -0.91719586 6.8954315 -16.067636 10.04891 6.704077 -0.36833626 9.208474 5.153454 -3.0340264 -11.622272 5.056428 8.788619 0.19049142 1.2267289 1.3078725 15.674224 9.842519 -4.1189036 0.79008263 -1.0308719 5.6079397 6.65405 -19.623219 -7.70523 8.006842 -6.1739025 -1.7117718 -5.581972 -0.7839977 -11.072522 5.0801125 3.8843443 -3.914692 1.1761152 9.794411 13.199545 -6.683866 -9.721449 5.978022 -3.407627 -6.96813 2.3554645 1.328545 4.9499416 11.239953 -6.2679076 1.4094894 2.507893 12.07634 -2.0139616 5.1180696 -5.426193 -0.6260345 7.7309313 7.0181894 -5.6080728 -3.608615 2.2108514 0.07046309 -9.782321 -0.68923676 3.895247 0.5590022 -8.450152 2.956331 -1.894673 2.7323003 4.7728844 10.8819275 4.755893 -4.2033734 5.181407 2.8356228 8.994413 -2.2378466 5.1878614 4.7082567 1.9526172 1.3677508 2.60425 6.0269117 -1.5024728 -1.9901965 4.3040977 -4.4475565 4.293375 0.40894416 -3.1628025 2.7518475 4.814439 -5.942484 5.5866694 -2.2775145 0.3983332 -5.6148114 4.6022644 1.8206007 2.507212 5.731129 -8.9891615 2.6138422 -9.995597 3.2682004 -1.4722966 1.1061738 -0.945094 4.817172 0.65222985 4.2164803 0.06912546 -7.9280677 1.9390929 -0.9624524 3.0243425 -4.702397 -5.0118313 -8.729426 -3.6065822 0.24896456 -1.135895 -2.8619795 -2.5458815 4.0016623 0.13680251 2.9867141 -4.9139957 4.6825137 3.0672271 2.498891 0.2344948 -0.42454314 0.65093267 -1.9956626 7.019856 -3.035333 -2.142833 -6.0083036 -1.7734654 -5.055134 -7.263743 -2.7105274 -3.0299897 3.971503 4.897193 0.09659845 6.087741 -1.9618566 -3.2015777 -4.3384123 2.4858825 7.176139 -2.0781045 4.380885 -1.932302 4.0807014 3.6856513 -3.1304398 -12.554358 6.065294 -4.470587 0.09902443 3.7802293 1.7671732 -1.7291764 -0.7361511 7.576816 8.043872 6.5421968 3.6828322 5.9181447 2.6385064 -1.2842121 -7.9805202 1.523963 1.8553485 2.1193912 5.3028803	All-trans-retinyl heptanoate is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of heptanoic acid with the hydroxy group of all-trans-retinol. It derives from a heptanoic acid.
51351799	5.3488865 12.400644 -7.4476438 -12.143097 -8.58102 -4.0471587 -12.220096 5.997464 -4.635275 5.612144 11.070623 -19.465214 5.6354427 28.5502 5.7774568 -13.6886215 8.67485 -0.9582231 -16.542622 6.1706543 -9.18479 -7.46521 -2.7114956 -15.933626 -8.799768 6.4316382 -1.3477035 16.186054 -6.384432 -8.170975 -5.4512296 2.2533104 4.9155746 13.836131 4.9077005 7.2788477 1.4218812 9.461939 0.9494478 3.101094 0.9923923 -5.110198 -3.09772 -14.863819 -5.2073526 -4.173406 9.9795 -10.097884 0.28855097 7.2628098 10.8628025 -1.7431986 7.138482 16.55012 6.6349463 6.402502 2.0165179 -9.4638815 -5.1092515 0.8979779 3.017099 -9.106638 -6.5341578 8.834175 -4.6748786 -2.1417809 1.1483347 9.594849 -1.2571347 0.5543225 8.103261 5.320416 -17.335123 -7.6179976 -7.554678 -1.9611075 -8.7185755 10.604619 16.358475 13.089133 3.4699078 -8.808484 2.5140855 5.3634734 2.2296042 0.49619326 -1.4532366 2.7370644 8.648098 -8.46688 -13.536898 -3.6210928 3.0942767 -4.9691105 -2.065014 8.0525 4.8473854 3.3401222 -4.5277414 6.8897843 3.904977 -21.140291 -12.976843 -7.949267 -2.5760372 0.97115326 6.3684874 -4.381548 4.244231 2.0739098 -4.8032026 1.5712 -16.82458 -7.0617685 4.4674444 -5.408606 5.584099 -4.7472434 4.6538563 15.267312 16.218342 -6.4095793 -8.152555 -3.4800503 7.4321036 -15.109003 17.271555 5.492983 -3.993072 6.191723 13.235446 -10.383398 -14.596579 -5.900607 18.172804 6.834666 0.6460151 -0.9252673 17.81378 9.8142605 -14.178856 -3.1341238 -7.9816313 10.626397 9.771635 -16.969381 -5.3664017 2.6878967 -14.825235 6.2207203 5.2963886 -6.5992074 -33.115276 3.2958353 -6.2752647 -3.50614 8.044881 11.148628 4.9672017 -14.65003 -3.215315 5.6712165 -3.4076319 -10.36183 9.176876 -5.240928 7.1397104 8.147095 4.902825 2.9510007 -3.4089482 -0.5620754 6.7236533 -1.0665278 2.7404203 -6.6531835 12.194022 5.928679 -0.9859034 1.1972713 12.582108 -3.069087 -7.5749407 -6.8948736 10.903197 -5.8723965 -18.825134 13.721968 5.6342125 6.7717834 20.336771 9.945513 -3.4177773 -6.985439 -6.9123363 -2.9906454 1.9983566 -6.778811 3.8807642 -5.17119 -2.9646473 -8.28849 6.164978 7.8047853 -9.394089 -1.2002914 -3.7185655 -6.3814554 11.909201 3.6145923 -2.3354747 18.555576 9.072216 4.7598743 13.854075 1.5875001 -1.4769735 6.226035 2.141453 1.083182 4.061562 -16.647806 -11.597299 1.3141675 -20.215822 -2.1179917 15.235096 -12.93685 3.7571023 -9.355003 3.850493 14.416895 2.9224236 -20.354576 8.456224 2.427389 9.231298 0.75845516 8.241818 0.9156953 7.5533237 -6.8188057 -9.097146 -2.9921927 -0.70152694 -6.469951 7.3332057 3.7742674 -4.32643 -0.5637637 7.690485 9.032516 6.221918 5.793212 -4.449114 3.1972494 14.231413 -6.082577 0.92364705 -17.534348 2.7769694 -10.561729 -9.176426 9.615005 -9.184625 12.263182 1.7824587 -0.5928868 -0.8123012 2.9131331 -5.3203363 6.679075 16.269459 14.66966 10.915649 -8.028196 8.885468 9.670909 -1.2423586 -8.456234 -14.006739 -5.5397735 -9.643291 3.9025948 11.186913 -3.2144108 2.8964553 -2.407695 9.925291 -8.508899 7.0625157 4.258745 12.315535 -10.100243 2.1903927 -11.873114 2.7511072 8.646364 2.9825714 6.1664333	Ferroheme c(2-) is the cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3. It has a role as a cofactor. It is a conjugate base of a ferroheme c.
70679036	-0.23998076 3.4469435 -0.4915063 -6.148253 2.589849 -5.2616067 -0.74177474 5.4746127 -3.166474 2.0168931 2.2164693 -5.4617605 1.1419158 -5.2869315 -2.146845 -3.8226957 -0.67993325 0.14334655 -7.533299 3.8633857 -5.659098 -7.1380363 -3.4228354 -8.4757185 -1.2131652 5.2042418 3.7504258 2.147566 -3.7905993 -6.5825834 -0.22111806 -3.2022772 1.5441328 5.91803 2.7845945 4.827861 -1.7938261 7.7388186 0.4188685 7.784708 -3.5522933 -2.1396914 -1.0132776 -0.4754075 -7.730151 0.92952746 -1.2933048 1.9811769 -2.8886807 4.9842706 3.5476723 2.378583 1.603186 3.2652237 3.5800989 -1.7650462 3.6192973 0.46843636 0.39331707 -3.826127 -1.0097597 -2.8653784 6.0792055 4.695607 -2.1627207 2.4245937 2.6878994 1.7215188 -0.44434643 1.8907028 1.2867111 3.0590956 -5.4760695 1.8468808 -2.7329142 -0.84238863 -2.4417915 0.7160783 0.7292113 4.264228 -6.8837333 -4.5445967 -2.361825 4.8546495 3.9614308 -2.7629237 -0.6372635 3.550861 5.5652866 -1.1568403 -0.842565 2.1063282 -0.018598512 4.9610963 -0.2831148 0.26611423 1.3505019 -2.3521118 -1.1740521 2.6625745 3.2629452 3.3626955 -2.9831204 -1.6289421 -1.57912 -1.1714666 -1.282499 -0.45955175 -0.31426105 5.019509 -4.713342 -0.8090517 -4.8798494 0.6345581 2.1477332 -2.3654115 1.3960565 3.1216905 0.65084016 5.782344 3.3222237 0.015161332 -5.111041 -0.9073742 1.4833297 -5.331328 6.424547 6.1967826 -0.7463814 3.4642205 7.7183113 -0.47936687 -2.5538244 4.9374576 5.304813 -1.6470327 -1.5099362 0.6147361 11.307563 0.046319738 -0.49342853 -1.0203829 1.698288 5.322713 7.077017 -8.905727 -3.1546376 6.7111793 -5.5267296 1.3207362 3.6945188 -0.6266459 -1.8749766 2.229171 -2.4455695 1.7333038 8.117514 4.8268876 6.1741896 -2.3863957 -7.392609 -0.3774335 -3.9004955 -4.683796 3.1572096 -4.9494424 7.4381523 4.2908993 -4.564028 0.9194347 -1.2619772 2.9344294 2.1215498 0.3362509 0.210728 -2.1097493 9.444287 5.690226 -8.443608 -9.040763 4.902993 -1.806041 -4.6600804 1.8626113 6.092489 4.663082 -1.4832237 -0.6351369 2.6004305 3.904908 5.7024927 5.9724555 0.5665719 -2.6901212 -2.981598 1.3384331 1.6760036 3.9982116 2.0779972 -2.2714934 -5.889524 -2.7907562 2.387012 3.6735191 -1.3593658 -2.9525213 2.7340152 2.42912 2.2309449 3.1615424 0.35569295 0.9017967 1.16855 -2.4686716 2.51669 2.0448475 -6.6648183 -1.4445877 3.4429142 0.25099236 -0.48398226 5.160374 -4.1513667 3.5928738 -8.655829 0.65141356 -3.2739792 2.6866045 -5.014999 3.0814333 -1.4089876 2.613492 -7.046214 -4.152094 1.5255721 2.558602 4.933136 0.11985691 -0.5841202 0.26731983 2.4322186 0.6090961 0.11184614 0.05344441 1.8897965 -2.8036609 0.37632778 -2.2735856 -2.9204433 2.5556316 7.1798167 1.5510983 -0.8595113 1.6295445 -2.8977017 -0.7765145 6.0281253 -5.056481 0.63044465 -2.0481277 0.60606736 -6.3986588 -0.79568094 -0.9013993 3.0752072 -0.37779596 4.007742 2.2529562 5.667741 -3.3500826 -3.4762557 1.3697299 3.9891272 3.2378535 4.862883 -0.13564877 -3.0194616 -1.9354504 -0.33197954 -1.2011293 -4.39827 -0.9450631 0.57946056 -0.3125661 6.098282 -1.1170179 1.2624063 1.9293706 3.8264387 -1.9101948 9.494787 -3.0356176 4.3551316 -0.20422179 -0.60027367 -7.404359 2.94777 1.1078401 4.1568604 3.7173371	N(6)-(glycylglycyl)-L-lysine is an L-alpha-amino acid consisting of L-lysine, to the epsilon amino group of which is attached a glycylglycine dipeptide through an isopeptide bond.
7009580	0.21723527 1.4876629 2.5363176 -4.474599 -0.2644564 -6.27364 -0.6690856 1.1029415 -2.6142945 1.908943 4.3073025 -4.657927 0.48674423 -1.360325 -1.0521643 -2.1286309 -2.5872502 -1.3896526 -3.4159482 2.0613005 -6.585496 -3.8022468 -3.8211231 -5.9236 -1.7251656 3.329103 2.72228 3.6803892 -1.8294413 -4.801218 -0.79003584 -4.3662024 -0.8218429 5.262091 3.777591 2.2705247 -2.0913973 3.1761825 0.7306967 6.065366 -1.0760152 -3.4681602 -0.30962902 1.2315397 -4.677508 0.03480296 1.4580413 0.85684735 -1.762586 3.4896472 5.238202 -0.12338412 1.9281633 3.0768232 4.074732 -1.4148859 3.555418 0.544148 -1.4929787 -0.61494833 -0.9536438 -3.105909 3.2513802 4.3466873 -3.4950607 2.0026581 1.810519 0.93615526 -0.30969328 -0.23408172 0.14501722 3.2197804 -4.425549 -1.0528785 -3.4209146 -0.19999653 -3.7675745 -1.900363 -0.6314342 3.256226 -4.661514 -1.7651565 -1.7677605 3.4056368 2.3675883 -3.4197063 -0.28880796 3.4519157 0.81666565 2.1686397 -1.2789762 2.2244818 -0.7399413 2.5736187 -2.3181243 1.0850588 -0.10329093 -0.42306462 -1.5064006 1.0298988 1.1141632 2.1018665 -1.2355273 -1.2580793 -1.3056146 -2.0055804 -0.9644989 -0.56540537 -1.0644653 4.1250377 -2.8280835 -3.4514184 -4.0884824 1.1980746 1.0355626 -1.8305691 1.6450106 1.6845713 3.300792 2.6168134 2.905186 0.45062977 -2.134501 -1.1213964 1.5352015 -4.3359327 6.641637 5.202691 -0.49797428 0.6324658 5.705215 0.32890427 -4.213985 4.322594 1.3487072 -0.31876448 -0.6420737 -0.42897046 6.8778973 -0.07656844 -0.8584697 -1.625384 1.8347211 5.2526646 5.684264 -4.175092 0.4507966 3.5001788 -2.7942922 0.4148817 -0.78311366 1.2050366 -3.8571863 0.6222991 0.47642827 -1.5081532 1.8845724 1.9904656 3.6285672 -1.6950761 -6.034375 1.5048625 -1.0414177 -4.9824567 1.102008 -4.589909 4.441785 3.0812938 -4.4900823 2.0944636 -1.2893301 3.6250162 -0.20932809 0.30189887 0.569661 -2.9321284 6.6050606 4.7058344 -4.4165254 -8.254246 4.7785006 0.14872459 -1.700067 1.8115107 2.7076461 0.56944066 -3.4096162 0.059830815 2.6649735 4.3557053 4.621625 5.4154596 0.10020656 -3.1894972 -3.5884974 0.68265754 0.18228713 1.3771722 2.3182526 -0.80893755 -3.719544 -1.4365072 1.2194861 3.7292895 -1.8265226 -0.9818056 3.223514 1.4553753 2.6100137 2.029579 -1.1693183 -0.9827296 -0.312846 -0.56298095 1.9298236 2.337034 -4.4403133 -0.13126558 2.0039692 0.6109556 0.41994858 2.8229852 -2.1417925 1.4822077 -6.841172 0.012519699 -1.2178814 0.35705295 -4.152167 3.7218242 0.3828758 2.9685102 -4.9305453 -2.2732913 3.2364388 0.32913023 3.2316854 -0.58021295 0.41720453 1.7639285 3.4434655 1.817846 0.59026474 -1.9740136 1.3905091 -2.5671268 0.07767892 0.14657624 -4.08275 1.7423615 4.2545533 1.5415246 0.036520876 2.7901795 -1.5661738 -0.023633853 4.3264475 -4.4721065 1.9241943 -0.030686565 2.2971323 -2.355221 -1.7829907 -1.696493 1.6268378 2.337083 3.4869406 1.702748 6.56911 -1.2684665 -1.0003029 -0.8596506 3.5109477 4.344527 5.151883 -1.7127357 1.406364 0.2991515 -2.3882492 -2.7731562 -2.5454984 -0.45110053 -2.989898 1.596495 4.6261525 1.10307 -0.030117512 0.9614148 2.5348725 -0.34027827 8.228392 1.4130651 2.962736 -3.8110955 -1.2845479 -4.395862 -1.2894626 0.48911953 3.8155246 0.75924194	Met-Ala zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-Ala. It is a tautomer of a Met-Ala.
121232664	1.8311352 7.4632154 -0.17571943 -2.882554 -3.1819112 -3.0587559 -5.31429 0.58013105 -6.0626183 4.7057033 6.2270155 -3.2733295 2.265532 4.752631 1.875863 -0.87310386 3.6440358 1.107544 -8.4176235 3.463142 -2.9242673 -2.132597 -0.7146581 -4.0411577 -5.2784925 2.373515 2.640701 6.8257318 -2.8539124 -3.0116606 0.42004618 -2.8821177 -3.5158904 3.269126 8.1680765 3.839566 0.17058355 3.083208 -2.0994453 1.9162147 0.67416656 -3.661056 -0.15918413 0.46599576 -4.0112 0.19604602 -0.3251924 0.24889417 -1.7066104 2.5836186 4.6423464 2.4058528 3.6067996 2.5910945 1.0419488 -0.7381443 -0.85456795 2.6045299 0.36833775 -3.077563 0.2076125 -4.9864545 -0.058076575 6.250589 1.7702007 -0.08625814 2.496574 -0.42220291 2.2336283 -4.9462457 3.2612429 1.327466 -2.7551262 0.28805256 -0.48498267 2.4211137 -3.9550557 4.6271186 2.672931 2.0826728 -2.391232 0.95400935 2.6293716 5.128063 1.3033688 -1.8881761 -1.1341465 -1.4902188 6.141631 -3.524016 0.74317 0.46661645 3.309896 -1.001383 -0.52742356 2.0057793 -1.3438905 0.58159435 -0.9476844 1.2127705 3.8377526 -0.96207184 -3.3186457 -1.9571611 -2.0325756 2.2711895 -2.5170176 2.2015595 1.3873922 2.732512 -3.5670538 -2.5622334 -6.841971 -3.0529509 -1.1128407 0.58436316 -6.0392575 3.3479013 3.1747534 4.510167 5.2604036 0.580484 0.8466345 1.4628384 4.842411 -7.860623 4.405553 6.1032443 -4.1926317 2.9813888 4.401907 -3.1481102 -3.075182 -0.15664902 3.9795141 -4.051922 0.9225215 -0.2487503 6.0172286 0.57929575 -0.71507734 -0.06979205 1.7996608 3.7703807 4.2742414 -6.9095216 -1.0815008 3.3966548 -4.0546956 -0.41094744 -1.8867353 -2.281909 -7.0975814 3.344269 0.49479467 -0.9633892 -1.7360412 6.1486053 6.303404 -2.1537147 -3.202791 4.7821774 0.9970193 -3.1332166 3.6500812 1.8351765 1.4935253 3.0208416 0.00424695 2.2918046 -2.2182844 5.897407 -1.29398 -0.34386384 -1.4276619 1.4399719 6.6904855 2.1226666 -1.3044282 -2.783427 0.17086543 1.5238212 -4.3083725 -0.16886039 4.5569983 0.46641377 -4.094891 -2.097705 3.4115977 3.5595026 2.4121041 5.3551445 0.6359956 -2.3443034 2.8940532 3.9280655 4.411552 0.59715635 3.210891 1.019551 2.2092888 1.1305418 1.3594713 -1.102076 2.0617707 -1.8341924 -0.07542391 -4.7831817 3.4856513 -2.0446968 1.0065988 1.7697297 3.8047035 -3.4604576 1.3578405 -0.47320315 1.1753805 -3.8607328 2.3703792 -2.0565374 -0.8686054 3.6524334 -0.4499643 2.8307095 -8.201094 2.2297578 -4.858283 0.4044654 -2.5729322 3.623579 2.16262 0.3958401 2.6516652 -3.3102865 3.9156697 -2.6207087 3.4521494 -2.4449346 -4.513845 -5.505769 -1.9754276 -1.0493637 2.977265 -3.9360387 1.8610401 3.1264868 -3.4617438 -1.4192253 -2.8618007 4.790766 4.01883 2.6330142 -0.07380215 2.680656 2.867342 -3.5937514 5.7867026 0.044506684 -4.5220613 -1.6735882 3.2825348 -0.96129364 -3.7676096 -3.9390717 -0.09622371 2.6520805 6.040894 -0.9088383 4.3426437 -1.0097369 -1.8150197 -1.4897265 -2.1294634 0.044572428 0.6240377 4.872377 1.000709 3.0153964 4.2784824 -3.07436 -4.8134995 3.4854162 -1.7341912 4.081343 4.2700896 2.7335658 -2.0621283 -1.5740144 4.271519 3.758687 1.5342215 1.1054989 4.022234 -2.2115936 0.28814378 -0.66711015 -0.2486198 1.3539551 -0.41997063 0.3102085	(5Z,8Z)-1,5,8-undecatriene-3,7-diol is a glycol that is (5Z,8Z)-1,5,8-undecatriene with the two hydroxy substituents located at positions 3 and 7. It is a glycol, a secondary alcohol and an olefinic compound.
24779053	8.863651 16.868921 5.167469 -13.84862 3.8107197 -13.554487 -10.872722 7.3591423 -17.543186 13.2675085 26.609364 -16.10953 8.042477 2.5888848 1.5549222 -10.066171 3.9424372 14.634343 -28.259045 3.5757139 -6.612923 -6.913201 0.8935347 -22.290794 -13.12165 15.2036915 0.79686004 25.680328 -13.019899 -15.650307 0.6441342 -13.817087 -8.377469 10.418939 26.5661 16.445066 -5.2090383 30.23502 -1.6255021 13.873057 -1.8791599 -20.531214 -6.335986 -7.5276456 -23.78611 4.3729625 0.66553617 4.247323 -4.537539 9.537993 22.343046 9.289542 17.669758 10.889216 12.556344 -16.988014 -0.79910886 -0.9290922 -2.5001786 -10.666078 -0.79068035 -24.441011 1.6556873 29.005486 9.614843 3.9685478 3.4487252 -3.2794008 13.156997 -16.386332 4.228289 -2.7092755 -11.869909 10.287646 -2.345753 7.293251 -10.359225 17.75753 7.6397634 8.000287 -11.512126 -0.10269989 2.8205225 20.203894 4.517011 -0.75608206 5.3979535 5.139864 28.565153 -17.300903 3.3709412 10.301745 18.920233 -6.4039555 -5.873886 -0.75643647 6.0679135 0.29444912 10.760695 14.071289 13.055277 7.5674324 -10.77897 -1.5613861 -24.40655 11.290108 2.20418 -2.5173512 11.585481 23.487589 -13.48746 5.2924976 -25.815338 -7.8678503 4.3076262 9.051626 -13.326147 13.289952 15.335366 19.67553 33.12246 2.4106915 -5.6045313 1.2127875 17.863611 -47.54531 25.106009 33.17312 -3.5271046 24.924952 25.116413 -18.735062 -11.698458 9.53322 19.810484 -5.1628613 11.73975 3.734047 30.720362 7.2228217 -11.428004 1.7282748 3.8435292 10.085467 26.844988 -36.171417 -7.1901836 28.410639 -20.640383 -0.13185114 5.155384 -1.4437667 -24.264038 4.5262895 -10.380338 8.976645 5.942778 25.306353 37.313976 -6.15877 -24.21381 12.715952 -11.049719 -15.274019 23.281712 1.0366571 9.746436 25.70559 -11.189532 16.841816 9.897971 22.26896 -1.5239574 7.1067843 -2.624446 1.4285629 35.3632 8.992696 -20.642735 -20.741125 1.8819317 6.973709 -11.740655 -3.6875777 17.66216 7.522478 -9.389439 0.8086554 10.240407 17.551577 7.874161 30.929949 -0.5362654 -3.9375424 2.921729 6.927395 9.345892 13.586433 11.212234 6.335389 -10.598759 0.06341256 7.010949 3.6112075 10.531431 -11.807777 2.10527 -6.6970377 5.3721657 0.22214039 -11.7733965 0.8597833 13.824134 -21.244982 1.5914791 -3.1243353 -3.964309 -7.899825 21.466228 -8.525027 -9.424784 19.324265 -15.077496 8.255161 -40.624344 6.170644 -17.59612 -3.0268228 -11.038508 13.684512 10.949297 7.769331 -7.676703 -15.521004 7.3625793 2.153965 28.405212 -4.6056952 -17.693167 -7.1614537 -3.6194482 -3.241999 7.4681363 -8.443662 4.609163 9.280854 -0.8006471 -0.78160125 -7.257164 24.382088 15.743077 4.372919 -0.7923881 2.1463053 7.806413 -8.851136 17.814577 -12.615621 -18.908344 -13.059567 10.606227 -12.395004 -5.0693846 -12.976691 14.934473 1.1673231 8.810393 -12.611783 19.324533 -7.5906487 -13.611231 -5.0126386 4.9859776 4.7526965 2.0432765 31.193054 -5.199939 -6.2507 18.894007 -10.854721 -10.892428 4.481742 -11.241924 1.3794519 19.019318 15.020983 6.779135 -10.539467 14.088155 13.305525 16.923862 6.827363 14.175083 -4.159098 13.922317 -10.589159 4.1575165 4.688508 5.939686 9.5542145	1-eicosanoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:6 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an icosanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
11564465	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Lithium-7 atom is the stable isotope of lithium with relative atomic mass 7.016004, 92.5 atom percent natural abundance and nuclear spin 3/2.
262	-0.96633387 1.3646207 -0.26882312 -1.5175171 -2.395343 -2.5049543 -0.4654884 -0.5493758 -0.75142473 -0.51024705 1.2860318 -2.7765324 -0.14634226 0.91031 -0.14444914 -0.3544917 -1.052668 -1.4479034 -3.5021768 1.1293344 -2.3881915 -2.1294513 -0.93089336 -1.6232475 -2.2173371 0.15357885 0.3820759 1.8150432 -0.40177196 -1.0157613 1.466087 -1.2833307 -0.8787733 2.0222037 2.5324552 2.141705 -0.7879636 0.31320006 -0.85659575 1.4370193 -0.3761774 -0.09640145 -1.7296789 -1.0985248 -1.4269841 -0.06627557 0.91539466 0.64525443 -0.022816032 2.1407518 2.2592537 0.3869729 0.09667228 1.278275 0.58202505 0.6428323 2.1931455 1.398743 -0.24797985 -1.8875804 -0.51362884 -2.8425186 1.947492 2.7037687 -0.98253036 0.07910815 2.3288891 1.1948957 -1.3489829 0.21744835 -0.16725793 2.7464359 -1.8173593 -1.2325052 -0.43957084 -0.12584883 -1.9282101 1.0054989 0.6512364 1.8783076 -1.3955874 0.26401857 -0.37071365 1.606789 1.1708922 -2.0590107 0.85218567 -0.106500454 3.2264574 -0.6154845 -1.1576872 -1.9907081 -0.2517293 0.30619135 -0.07566286 2.3203964 -0.06224312 1.4672432 -1.2850049 0.46881986 1.0792208 -0.8360324 -1.0428059 -0.87132394 1.2844247 -0.9899777 -2.3846514 1.6329596 -0.664142 0.35008755 -0.40921742 -2.835996 -1.7438668 -0.20615603 0.7470458 -0.3014083 -1.0240971 1.9043579 0.8190476 1.4723701 -0.16946287 1.1189848 -1.3782711 0.9911205 0.4752071 -1.9167213 2.326345 2.2873075 -1.4947519 -0.22440626 1.9245286 0.33626932 -2.205026 0.088420376 2.1042619 -0.8878527 -0.7320149 0.6267371 3.202625 0.19061863 -1.01626 -0.5366263 -1.4049371 1.4566529 1.5211346 -3.2898333 -0.21867096 0.357588 -0.5358748 -0.49451542 -0.6537929 -0.6536598 -3.6133544 2.1448038 0.952289 -0.82860625 0.8145187 1.3976761 1.2622658 -1.9728093 -0.7238544 0.43849468 0.02818352 -1.5979373 0.5223043 -0.072979584 2.6245296 0.7912226 -0.022922575 0.011444539 -1.1174502 2.8751483 0.24727145 0.05224687 -1.8352914 -0.5289443 1.8556249 2.744334 -1.8036091 -2.65997 -0.46319464 -0.3561917 -1.8637049 1.1374749 1.637317 0.39264587 -0.456552 0.88433325 0.9046564 1.8424942 0.55286276 1.5082405 0.26776397 -1.7826464 1.3046924 -0.5023166 1.7065021 0.72504365 0.23930864 0.13684608 1.082529 1.5034713 0.67227453 1.383438 0.24417305 -0.21381792 1.0390527 -0.19441777 1.0012349 0.1662078 2.4367306 -0.9311433 -0.75116056 1.1151692 -0.31569082 1.8934855 -0.6044259 0.73450416 0.61111116 -0.057320163 -0.43845665 -0.7093901 0.1782611 0.75517213 -1.9014257 -0.40400445 -0.8221541 1.3568593 -1.4097538 1.6784244 0.4606729 1.4845811 -0.82445437 -0.33212572 2.5665252 -1.1382427 -0.091790035 -0.09604804 -1.2738067 -1.1161658 -1.524856 0.9412972 0.6890396 -0.21165138 2.076237 0.10553767 -1.2604561 -0.94915164 -1.5782174 -0.31612414 1.7918586 0.12759654 -0.011051901 1.6306808 0.007862225 -0.44497997 0.7016462 0.04393628 0.029606642 1.1064595 0.15405816 -0.69812965 -1.0006433 1.1182011 0.19628127 1.309607 1.6550801 0.56684 1.8016863 -1.1792281 1.3795085 -1.214048 -1.562816 -0.57077706 2.5181036 0.9145801 0.5704651 0.115161866 -0.24905896 -0.35532087 -0.8073391 1.1198962 0.21846427 2.073567 2.0079963 -0.28560263 -1.7689313 1.0923289 1.4924314 0.12843426 2.116914 -0.15332597 2.2518237 -3.2172546 -1.5841856 -3.2441933 -2.047425 -0.35681105 0.5738977 0.34717673	Butane-2,3-diol is a butanediol in which hydroxylation is at C-2 and C-3. It is a butanediol, a glycol and a secondary alcohol.
68159338	-0.420989 3.6406074 -1.5407892 -1.9499458 0.41244525 -5.9317384 -3.4851673 1.9434735 -3.9983957 2.7948327 3.8575907 -4.6040525 2.7739418 1.6842438 2.0767503 -2.085297 1.6967866 0.22427157 -6.152273 2.766786 -1.4998899 -2.5554218 0.37068546 -5.4281044 0.042496502 -0.4266958 0.75749385 4.668356 -2.366273 -3.3923259 -1.4085653 -0.7991389 1.8742356 2.6192424 1.2522153 2.5132318 0.50795305 1.4954401 1.5108219 1.8814297 -2.0334363 2.0679395 0.90957505 -2.3472884 -2.1696527 -0.37859693 3.0050783 -1.1139257 -1.5416558 1.5234735 4.06404 1.1276098 0.56339884 2.1679752 -1.0173331 0.49413148 -2.5585606 -2.4495423 -1.2570356 -1.1501169 -0.7219941 -0.7885204 0.040238455 0.8322394 -2.165487 2.3473022 0.6283194 0.34753364 -1.0396485 0.99969184 2.8171601 2.807108 -2.695832 0.12004224 -2.1935327 -2.29902 -3.871916 2.8483653 3.4062026 4.295909 0.2603166 -2.9810913 -1.1176465 1.0173802 0.5593648 -1.9419355 -1.0840619 -0.79423857 3.2524567 -0.86265284 -0.73871845 -3.4268785 0.12191494 1.9059303 -0.23006092 -0.3614545 0.5821209 -1.6771772 -5.0030346 -0.13720106 1.1860543 -2.444282 -3.6773393 -2.0117059 2.0153463 0.21792796 -0.56887496 -1.9998039 1.0855383 0.7951716 -0.86878455 -1.8974845 -3.239337 -1.8823934 3.448528 -2.091269 3.0633783 1.8579522 0.42237332 3.8424392 0.5056962 -1.166604 -1.4935725 -1.1117054 3.2530694 -3.4256134 2.9229567 4.6732244 -0.60139346 0.81476635 2.613655 0.312443 -4.468651 0.59769285 3.4696367 1.8164194 -2.1841557 -2.4751542 3.6420524 2.2570508 -0.2046667 0.0117492415 -0.10965134 2.5724165 6.210346 -5.405807 -1.9131948 1.8832409 -3.130708 1.0611109 3.8536625 -2.6682987 -5.6402903 1.3539459 -0.08881146 0.93788517 2.7135794 0.8358204 1.5316429 -3.9026747 -2.5965264 -0.24686088 0.08174858 -1.8453954 3.3027945 -1.7997892 7.1962423 3.5210702 -2.109622 -2.4340312 -1.2235677 1.300599 3.9694052 -0.08729552 1.5356014 -1.6325359 3.631581 0.40648258 -3.1887364 -0.8496692 4.289271 -2.220502 -5.5464325 -1.5079547 2.0068502 0.21816318 -4.99833 -0.4976639 -0.5095429 0.31938338 5.4382715 0.24034564 1.2261857 -0.9504613 -3.178939 0.8247998 4.5157623 -0.25557932 0.61771625 -0.5867276 -0.7047025 -4.511445 0.67248935 1.8565451 0.012095258 -1.0972323 1.5734761 -1.0406666 4.72946 1.8375142 0.14599237 4.1337466 1.7328345 -0.68587863 4.2632174 0.47700194 -1.8191597 0.19758369 1.9458346 -1.6734377 1.1178355 -2.687345 -4.7557 -0.04662852 -4.7561293 1.6185386 1.5138005 -0.3759861 -0.91378963 -0.37529355 1.2626507 5.338299 -0.46178818 -1.1552894 -1.5783147 0.27551633 -1.158917 -0.57209986 -1.0147458 -2.166861 0.51759136 -0.6700418 -1.5538398 0.121940695 -0.50113946 -2.3835168 0.20566426 -0.049941905 -2.5050333 1.8247595 2.1614769 2.7510858 0.005392641 1.269099 -1.7219898 0.45144415 2.4738672 -2.4887638 -0.13158491 -3.6349115 -0.64507 -3.9943116 -3.1546285 0.03850189 -3.2726429 -0.03751745 1.2747629 1.9057637 1.0051911 1.0312723 -0.67956376 0.06839721 1.1806574 4.6060357 3.104266 -1.4736707 1.0146549 3.0579607 0.07133269 0.14226192 -4.3041124 -2.7032638 -1.162715 2.024809 1.179363 -2.0558233 2.6053443 -0.10576959 2.1878462 0.4785729 2.5574982 -0.23753434 2.2653694 -0.6330678 0.846934 -2.6961133 2.0378265 0.23396261 2.4416494 2.8407986	(Z)-dehydrotyrosine is a 2,3-dehydroamino acid resulting from the formal elimination of a molecule of hydrogen from the side-chain of tyrosine. It is a member of phenols, an enamine and a 2,3-dehydroamino acid.
86289180	4.8041987 7.0133576 2.5014648 -7.8735366 -0.9777774 -5.530637 -6.1330333 3.6466303 -10.823252 7.841386 12.840041 -7.989347 4.7123184 -0.81249785 0.04545153 -5.219677 3.232135 7.7738743 -11.743267 0.700726 -2.8574774 -2.2480516 0.6359852 -13.354195 -4.7064395 8.300591 2.055312 12.855031 -6.2618957 -7.08504 -0.36955938 -7.6302385 -3.2719803 5.7466693 13.667871 8.25585 -2.274602 13.976751 -1.278775 8.836594 0.98429346 -12.961446 -1.4972521 -1.8145006 -10.851191 3.1512287 -1.4207274 2.382997 -3.1477919 5.2744236 10.188786 6.4540496 9.272749 8.055699 3.8861358 -8.163865 -0.24873587 -0.6753966 0.8275276 -4.526258 -0.120387524 -12.191721 -1.3862814 15.034686 5.9312544 1.2264484 0.9656776 -1.405999 5.7961683 -10.150664 3.8113973 -3.1701772 -5.3126626 3.202066 -2.443398 3.2813056 -2.2156909 8.891805 4.0674815 2.0646162 -5.9393682 -0.6142191 2.5828054 11.812545 2.4811654 -0.50132847 -0.48404282 1.4558454 12.425036 -9.498558 2.7692108 6.457933 9.326613 -3.395937 -2.192364 -1.567312 -0.05108349 0.692568 4.0622993 6.778769 5.699861 2.9859943 -6.4717793 -1.263436 -11.229426 7.6657853 0.76367253 0.9223825 6.2738013 9.6446 -5.8448844 4.36831 -12.83239 -4.7505765 -0.50606966 1.7467623 -6.438628 7.3213987 8.332677 11.59175 17.516249 1.4680271 0.80212843 0.28099963 8.91085 -21.657663 9.591315 15.34966 -3.321588 11.215608 13.269527 -10.668673 -4.8808274 3.1739051 8.974323 -4.6729255 5.619498 0.7237557 14.885077 3.003469 -5.240747 0.96358013 2.984017 6.043222 11.361215 -18.60742 -5.164661 12.683896 -9.458228 -0.3880393 0.030499725 -1.6845992 -11.138922 2.4591513 -4.440821 2.9383087 2.1902478 10.836722 17.39845 -2.5043206 -13.437798 6.455456 -3.1794786 -7.5995045 11.396552 0.9566723 2.7717757 12.823076 -4.7771187 8.366606 1.8393705 8.944 -1.3782856 3.7469661 -0.77836615 1.7284899 14.547109 3.7648532 -10.470966 -9.934272 1.5590087 3.3771846 -4.961112 0.6389754 9.215512 3.53026 -4.449451 -0.9280861 5.8846154 10.14623 2.5092454 14.65171 -1.1090646 -1.4653932 0.9560759 5.7318754 5.424222 6.7943697 7.3635726 2.7334292 -3.8457236 1.2762941 3.513013 1.4344668 3.4845333 -8.206254 1.2487993 -3.738131 2.442095 -1.8893881 -6.124567 1.9178318 8.525033 -12.3425255 4.227352 -5.078876 -2.324091 -7.603355 8.321556 -5.0681553 -4.816734 10.869513 -7.6918054 5.0508485 -21.474953 5.3226357 -8.179785 -2.2506442 -7.2267756 7.3228407 3.9139032 1.9918202 -3.4558089 -6.3056955 2.947415 0.52701825 13.70465 -2.851263 -7.8526373 -3.994325 -2.1428533 -2.7298298 2.688199 -3.007023 1.0980287 5.6276574 -0.29842687 0.14392982 -5.355923 14.029842 10.271993 0.5165176 -1.8659501 2.800747 4.31088 -5.8360662 11.081029 -5.6937094 -10.562232 -7.4766254 5.1319537 -6.372722 -3.3654983 -5.2931323 4.11391 2.155828 5.5182905 -6.9819264 10.701997 -3.2849019 -7.2989035 -3.1854174 1.5678625 4.107232 -2.5083826 15.192949 -1.525724 0.0061476957 9.136683 -6.5726233 -8.56544 4.778636 -5.12958 -0.46350133 9.772602 8.943618 2.3966663 -4.9121385 8.090136 9.002621 8.308547 3.2091563 6.2387543 -0.5984413 5.2388287 -3.590366 4.9128532 0.9045903 2.760536 3.510059	(11Z,14Z,17Z,20Z)-hexacosatetraenoate is a hexacosatetraenoate that is the conjugate base of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid.
91972197	13.229147 76.94284 33.22574 -38.14688 3.1814544 -126.56494 -4.8960342 32.934628 35.344864 32.235435 31.876717 -56.75986 -46.01828 19.061022 10.272778 -30.511312 17.694412 -10.273066 -156.509 62.892204 -69.374084 -98.55415 -60.04828 -76.30881 -62.751682 44.883553 17.090647 68.99613 -21.544586 -55.122257 13.747131 -42.056377 -0.5193198 68.07484 115.50098 24.668013 -36.002266 110.86963 -10.488479 29.866623 -77.5148 -8.9709425 -9.017515 -15.686823 -62.891087 -1.3697792 -10.682015 42.09432 -21.127104 116.6322 81.52686 -2.767948 71.388 29.80856 92.12769 -23.398767 -2.1655104 40.925087 -29.937944 -25.285725 22.105515 -84.912 15.485895 92.70756 -0.14262682 0.46755 32.227856 10.279028 21.334766 -42.083294 -1.7114546 23.268866 -76.27013 45.501698 -9.58591 -19.55527 -89.93066 80.64341 3.373458 27.774628 -77.363594 -52.572987 -19.7473 33.164474 36.657677 -22.07677 68.8284 38.013145 96.22129 -35.210903 5.0723414 16.114134 14.227483 7.285438 -14.706815 -9.53379 59.736244 3.2517056 23.100222 8.353961 77.179756 17.092697 -88.040726 -17.611183 1.8488814 31.261854 -2.153014 8.123428 22.784344 68.52021 -62.159107 35.240913 -15.618578 -8.488417 90.464935 -35.724957 -35.320477 30.971397 83.969124 63.132393 93.24738 28.256493 -107.54956 -21.962437 47.61526 -151.3407 109.87196 97.53091 -50.347324 65.39018 49.913773 -3.6290495 -85.55254 97.02646 139.62515 8.048971 50.055332 -3.413362 133.23653 60.810223 -58.56271 -1.9484329 10.760506 47.477684 153.00504 -106.25213 -42.98728 126.67812 -82.87361 17.165121 55.567493 30.083971 -83.83281 16.767841 -14.925492 51.96909 121.42381 102.08032 145.9581 -25.396889 -122.54637 14.180353 -72.00203 -34.299683 54.21411 -21.046902 163.86035 61.01633 -81.60696 30.917025 58.910072 93.12827 36.33033 -15.716202 -29.163576 2.1070795 129.45737 88.70468 -49.80863 -62.705494 -44.658455 13.035774 -74.730644 9.545512 36.215824 1.4887342 6.8013115 -26.75884 49.32129 35.02138 45.87214 92.87415 5.1443367 29.584978 -5.3877797 37.40685 29.080845 31.212656 19.218298 12.381531 -36.444683 -12.084538 51.842926 88.92754 46.437103 -27.351067 -1.9211025 1.8310318 10.277109 57.3986 1.7998447 -21.612556 -22.837223 -46.638813 -27.672495 32.307213 -39.292618 -6.0406094 71.626076 -35.93122 -25.556883 12.991936 -24.975332 73.67293 -102.76772 -47.338024 -63.27136 22.593317 -12.53308 49.11748 4.997521 33.129776 -7.316708 -19.462961 8.467964 0.56660706 109.71977 -4.7934 -84.07985 -34.677525 -8.421147 -18.133333 9.156213 -26.804148 76.5403 15.904942 7.895658 -39.30025 -26.410585 14.144808 49.333084 14.587458 -31.307583 34.385635 34.810608 32.845722 26.677021 -104.05799 -50.839443 6.389175 -24.175411 -49.600613 21.30411 -24.491718 45.59083 -23.92786 30.3536 -4.581133 77.59779 -30.915924 -9.837695 -0.8769202 11.778175 2.7119155 93.3143 112.99361 -20.385712 -66.87277 55.73974 16.394356 -6.956059 -25.038092 -13.325152 -3.8147564 84.74725 -29.785494 -23.578783 -31.06638 73.35444 23.46591 63.746807 -22.730835 116.92604 -22.772951 31.191309 -111.35507 -4.806572 -20.074718 60.130135 50.776707	Lipid A-core 1-diphosphate(11-) is a lipid A oxoanion obtained via deprotonation of the carboxy, phosphate and diphosphate OH groups of lipid A-core 1-diphosphate. It is a conjugate base of a lipid A-core 1-diphosphate.
16061104	3.2756944 6.715289 -1.9333432 -3.109772 -2.0889926 -4.297617 -5.102613 3.1085134 -6.2610598 7.9256897 7.581052 -6.3791237 3.36129 4.1004095 2.5971153 -4.5699115 4.9142947 4.2366996 -10.601705 2.0963538 -3.0892768 -4.804532 -1.0568641 -7.4716477 -2.590984 4.0070634 1.4579889 10.206415 -3.0595732 -7.5414 -1.2705412 -3.936511 -0.8717803 5.956029 9.309072 5.5617776 -1.4724368 7.467721 -0.54974717 3.1470702 0.027769893 -4.2414584 2.581383 -3.419994 -6.9666696 1.3706843 0.57667464 0.79247344 -1.9649479 3.5595684 6.9194336 2.9769266 6.7166286 5.6475 0.96651757 -3.562237 -1.5910293 -2.0314708 1.0637255 -3.391072 2.0529325 -6.249905 -1.9826475 8.041402 1.7162682 1.0184116 2.021797 0.5361108 3.4748223 -6.042258 2.9554086 -0.19500671 -5.034256 0.97595966 -0.15742797 -0.5067714 -3.0105827 7.8881617 3.4722502 3.2151268 -2.101252 -1.7483666 1.9204819 8.025575 1.379317 -1.2982246 -0.8809928 -0.6396853 9.173376 -7.192164 2.323129 3.3087459 6.079537 -1.7800589 -1.3933573 0.42101693 -0.4630591 -0.13784803 -0.14562249 1.1915023 0.9865597 -0.66763866 -5.8985343 -1.2010932 -2.5172613 4.3671513 -0.20133138 -1.1471105 2.367318 5.882247 -5.3451986 0.78030705 -8.68325 -3.6123917 -0.28978992 0.7041941 -2.3945847 4.141538 4.582469 7.991282 9.2556925 -0.04741146 -0.43368226 -0.56136596 6.666428 -14.14532 7.693045 9.020394 -2.828816 7.6881256 9.84448 -4.7336745 -4.9036045 1.5765812 7.2737565 -1.384769 3.7956314 1.4537091 9.203311 4.6834993 -3.0749028 0.33483422 1.5633974 4.97569 8.651289 -10.085912 -4.9312 6.5780134 -6.41758 -1.0682288 1.2752569 -4.0208125 -10.062561 2.2864337 -2.583925 -0.3939996 2.8152087 6.0583243 10.445793 -3.2873626 -8.866224 4.523042 -3.082284 -4.553059 7.110063 -1.240959 5.310417 8.111701 -5.4999375 3.7080247 1.408612 6.928806 1.1303407 2.745674 -0.059626855 0.3832265 8.741462 2.5252955 -5.4969606 -2.4430556 2.384006 2.5016978 -5.905471 -1.4557806 5.3802996 2.0654519 -5.5308576 1.0876235 2.370529 4.953551 3.1117773 8.924238 1.1157374 -1.116887 0.9543095 3.7569277 6.635854 4.3309164 4.5338926 2.4861822 -2.2620945 -2.5710702 1.7080215 2.071085 1.1813306 -2.4998503 1.2227618 -4.528108 2.197384 -0.91391456 -2.5134664 4.525272 5.9104037 -7.779344 5.19985 -3.4635255 -2.2227948 -3.8410175 4.930179 -3.6711822 -1.3027717 3.8473196 -5.7292376 3.5808299 -12.477422 1.5038383 -3.8713784 -1.3327653 -2.763319 2.5719585 4.1660895 3.7994463 0.77137196 -4.4164085 -0.004458973 -0.29243734 7.4072328 -2.5995035 -4.291864 -6.4370008 -3.4032304 -3.3809679 -1.2893913 -0.8378762 -1.603715 2.0606368 0.8873388 0.26977453 -4.908404 5.2672653 7.492805 1.8305268 -1.3606576 2.651872 2.6845834 -2.482023 8.947182 -3.3142548 -6.5935364 -5.835982 1.8818815 -4.9467487 -5.046105 -1.6591722 -1.138833 1.0393023 4.7687044 -5.0368714 5.5520244 -0.82110184 -3.9930766 -2.2354994 0.4031037 3.3937745 0.64710236 7.356602 -0.6399991 1.6887323 5.0415926 -5.294329 -7.6750984 1.9096506 -2.3005736 2.0605073 6.92779 2.8751423 -0.2805699 -1.3429121 7.1015267 6.423997 2.9969742 0.85257083 5.966354 -0.42127416 3.0478275 -2.8871 5.296715 0.50784904 1.3064932 4.583	15-deoxy-Delta(12,14)-prostaglandin A2 is a prostaglandin A derivative that is prostaglandin A2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). It is an oxo monocarboxylic acid, a cyclic ketone and a prostaglandins A. It derives from a prostaglandin A2.
439507	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	D-allopyranose is the D-enantiomer of allopyranose. It has a role as an antioxidant. It is a D-allose and an allopyranose. It is an enantiomer of a L-allopyranose.
1179	1.0272247 10.100897 -6.540209 -7.946613 -8.87923 -11.519657 1.4405628 12.953195 0.58411664 -1.7676344 -4.4604335 -17.722649 6.4020243 23.798359 0.98355144 -8.895542 17.378885 3.6176054 -17.474339 8.102424 -13.308004 -14.170083 -5.303024 -26.6204 -2.8497844 5.039416 7.0240064 19.666948 -13.085164 -9.535363 -13.943538 -0.8208751 14.452822 15.332137 3.4935565 19.03643 3.327449 17.805405 -3.9738445 14.9010935 -6.799323 -5.777937 5.701813 -13.945533 -15.280259 5.2421975 7.863998 -3.9036746 1.0892947 5.787087 5.5789576 1.7016624 9.159226 21.668283 3.8700356 1.4537147 -0.91633785 -12.092336 -3.4663186 0.18775097 0.1256814 -11.021555 -0.42364326 18.075619 -5.068362 0.8762782 -1.1798332 10.252795 7.226587 -1.5426214 13.470535 4.0956793 -13.423376 -6.533393 -1.1736712 -10.471945 -10.273618 13.139275 16.933996 13.953113 -0.29060283 -21.948677 4.903137 8.210843 2.199738 -3.8815145 -1.2684972 13.233614 8.575312 -10.649975 -7.189 7.720528 9.080063 1.4566051 -3.1186419 10.123539 -2.2609978 -5.946997 -6.0387883 -1.1559899 4.966995 -16.031687 -24.355764 -13.665374 -3.9020965 3.6932154 -0.36318398 -3.7546675 1.274399 8.343776 -4.753197 -0.15478574 -17.664886 -9.006436 3.14709 -12.579905 12.144536 -0.87364006 4.540254 23.334818 11.837579 2.9353576 -19.525658 -11.710837 8.17171 -19.342203 17.357481 7.5883446 -4.0298986 13.118761 19.020763 -5.0237923 -22.929647 2.933525 30.736774 3.5410676 1.724114 5.1867485 36.81887 15.837443 -13.864073 -3.6669157 -0.55981207 18.693691 16.448095 -23.616253 -8.665551 9.605679 -14.070978 10.231736 7.514246 -2.1639025 -38.201897 -2.7820508 -7.7638054 0.6295606 23.811758 15.797144 17.388412 -11.436811 -22.897943 10.291168 -10.999968 -17.32342 1.5033787 -14.2504225 20.775211 10.778748 -2.6562514 6.982729 -2.6045275 2.7804675 16.240026 0.563717 0.8016179 -0.11361356 21.78275 13.584644 -5.5440106 0.26173183 19.638264 -10.469288 -15.070546 -2.9169326 20.31735 -4.247014 -14.635301 7.1942177 7.9193406 7.482814 27.090199 18.91713 3.76091 -7.9623265 -10.823021 9.343245 8.817973 0.8549731 3.0887644 -8.701893 -14.812947 -9.978216 9.101686 9.7155 -7.7120743 0.6481769 6.8040094 -3.8043566 11.213579 8.347087 2.144006 15.813547 7.712123 -8.249718 20.681261 -6.4215803 -8.517649 -10.119754 9.771062 -0.18253976 -3.0344718 -0.77199125 -17.235197 14.890922 -28.432516 -5.9509506 6.581353 -1.7415371 -3.201282 -10.437976 6.459947 4.7252393 -1.8029542 -12.403128 2.0251377 1.4307069 17.523073 -0.20481443 0.068750635 0.9424896 10.783502 -11.146758 -15.708508 1.2241628 2.3343017 -13.308444 9.288048 5.135907 -3.9022508 0.43948528 22.909836 7.5152397 -8.546204 4.927892 -7.6735535 -2.1822991 23.237835 -16.076777 -1.5128074 -16.49918 5.566761 -20.291899 -8.664973 7.8210044 -18.947565 9.699158 6.395319 -7.4313884 7.8665915 -2.3231828 -5.9753532 8.057261 17.644402 23.510323 10.933036 -1.3050174 -4.9452734 2.537257 -12.961467 -12.993696 -22.742386 -4.4429235 -6.0003643 -4.3575263 9.74902 -12.519982 4.311365 -0.9476656 22.603111 -8.899765 18.00029 -4.51872 20.215776 -6.9325356 -2.6004739 -11.309541 4.7103033 -2.3651178 17.558962 9.474946	Uroporphyrinogen III is a uroporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a uroporphyrinogen III(8-).
440216	0.021727577 1.9836146 -1.4376425 -1.7642214 -1.3785157 -2.4913387 -0.55079746 1.0303968 -1.9865733 1.2428586 1.3242493 -3.035177 0.5813488 -0.67855 -1.215847 -0.42964914 0.73905945 -1.147722 -4.305979 2.499941 -3.032623 -3.2458198 -1.4975138 -3.0111737 -2.0105207 0.11395909 0.1435532 2.1677828 -0.15716588 -2.1230495 -0.6175692 -1.1627074 1.1755763 2.46866 1.7141265 1.4672005 -0.7588972 2.0133567 1.2488925 2.494914 -1.6287994 -0.1960696 0.50740445 -0.44101644 -2.5167415 -0.17438471 -0.24772409 -0.69057643 -1.9418195 1.1708344 2.508228 0.63062 0.72886 1.1081039 2.0562177 1.7248296 -0.35160282 0.5568191 0.07038957 -1.0935961 -0.13084218 -2.0829062 1.7365975 4.0043097 -2.052779 2.8767438 1.8753909 1.0613613 0.8091012 1.1689508 1.2711092 3.597755 -2.4781022 -0.5239477 -1.7774193 -0.5017781 -1.6823657 0.9172964 0.7248498 2.7870064 -3.1248374 -1.3994627 -0.31426 2.1579206 1.9094719 -2.756954 -0.5471968 1.4901047 2.650134 0.74891794 -0.54342306 0.31740305 -0.23533925 2.5110502 -1.3018234 0.8919607 0.44701445 -1.5236244 -1.8806652 0.23994942 3.1967824 0.014555216 -2.0117874 -2.2713013 -0.88159996 -0.83847827 -1.2362149 0.7760529 -0.54071516 1.226284 -0.56662697 -1.6124353 -2.2693183 0.5087392 -0.9428563 -0.6515174 1.0280055 1.0808318 1.3943156 1.6389782 0.057603285 -0.9263009 -2.299684 -1.1434494 -0.2911883 -1.177908 2.4492307 2.6776898 -0.9212297 -0.9538579 2.626562 -0.5668628 -3.1793013 2.6046104 2.9127624 -0.07702929 -0.7385155 0.105834775 5.2277946 -1.1147732 -0.4697051 0.30239594 0.31494245 2.1600773 3.9430358 -4.778251 -1.5401263 2.393209 -1.8413482 0.90103966 0.100863576 -0.6113262 -2.2635958 1.2127025 1.3137114 1.3130436 3.1620462 2.6203158 0.869713 -0.8041973 -1.9693043 0.6134602 -0.010947026 -2.1093621 -1.049387 -2.9848046 4.830652 1.9626739 -1.1458945 0.5453817 -1.7361441 0.88113 1.5527061 0.06560804 0.49528596 -1.0215102 4.9893823 0.5817303 -1.751714 -2.8046732 2.5487695 -1.0453436 -2.5666697 -1.0033777 3.3026686 1.6444763 -4.0031757 -0.26063955 2.2955916 1.2235461 3.7805288 3.12227 1.5793381 -1.9288338 -1.3409271 0.47144365 2.4715853 0.10128638 1.060795 -0.78601986 -2.6449993 -1.2877824 1.5198989 0.8787619 -0.20513326 -1.2269706 1.5183387 -0.3689027 2.334577 1.2582735 -0.08865687 1.652819 0.431374 -0.47696602 2.3008585 -0.26173452 -2.352398 -0.6690379 2.9899805 0.95353496 0.1251447 1.9677589 -1.8396969 2.1313193 -4.828042 1.1412973 -2.2671628 0.25624326 -2.0030832 2.0853193 0.86865854 2.6230555 -0.79262185 -1.6284103 1.1785268 1.0682603 1.3430051 -0.2909549 -1.0086989 -0.77678454 0.499548 -0.079760596 0.32425496 0.14553824 -0.88218176 -1.8121853 -0.65708995 -0.6531812 -2.3312957 -0.37540618 1.8784177 1.7331305 -0.65867126 0.784381 -0.6473945 0.7357918 2.7499394 -2.30698 1.1865816 0.36014318 -0.5391086 -1.9449058 0.2870476 -1.4126914 -0.111533225 0.00013408065 2.2964041 0.1542372 1.6209316 -1.3919733 -2.5212302 0.35415792 1.5289706 1.9867917 2.1447506 -1.5801356 -0.77502584 0.35054567 -1.0257875 -1.708389 -3.7204432 -0.85302365 -0.5367739 0.83666426 1.2296174 -1.0214181 0.041236922 -0.3757059 0.69075745 -0.64830613 3.576296 -0.53560054 1.3263583 -1.3838993 0.050429538 -2.3654716 1.1209687 1.4184871 1.4142343 1.6074646	L-2-amino-4-chloropent-4-enoic acid is an alpha-amino acid having a 2-chloro-2-propenyl group at the alpha-position and L-configuration. It is an organochlorine compound and a non-proteinogenic L-alpha-amino acid. It derives from a pent-4-enoic acid. It is a conjugate base of a L-2-amino-4-chloropent-4-enoate. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid zwitterion.
129011085	5.642063 10.568108 -0.5892117 -1.9280264 -4.169111 -21.656927 -2.3147342 -1.2932553 12.088051 9.153968 4.0626225 -8.043348 -10.170694 13.570212 4.2041097 -1.0129399 14.810511 -7.0615683 -23.739883 14.880676 -10.870058 -17.185581 -15.421737 -4.7709894 -14.47882 4.2950253 1.7571232 17.877756 0.4322403 -7.17771 2.0943055 3.3130999 2.778415 13.308733 23.063547 -0.30755535 -3.9664469 10.494308 -1.225621 1.340225 -15.000227 6.7761464 9.18926 -0.024489269 -2.4063997 -2.2036464 2.3513095 1.5579882 -5.068573 19.503036 9.832746 -6.0590076 10.449667 0.062435195 13.132924 9.517024 -3.6245644 12.95561 -4.63966 -0.0018547922 8.77683 -11.057482 -3.2443871 13.431127 -10.167642 -1.7009445 5.15523 8.601365 2.9334319 -8.438363 -4.0831704 6.054511 -10.751536 1.3459697 5.191443 -12.625894 -15.959621 18.172691 4.548853 8.137354 -10.138661 -9.757548 -4.818222 11.051082 7.056095 -9.736493 7.6902056 -1.2582146 15.166476 -8.170084 4.3156815 -3.6951668 -6.5143323 6.3828964 -4.9148664 0.035966918 3.395295 2.1629682 -3.3074887 -5.680181 6.9074545 -12.018817 -18.254986 1.0963688 14.360212 8.168431 -9.652472 -9.075594 -6.3683333 10.361955 -13.07405 7.268177 10.018998 -1.4682803 17.123358 -13.757867 -2.4728775 4.318739 13.454318 13.333359 9.113794 5.552278 -11.491516 -8.28436 12.162594 -24.051674 22.042883 9.491932 -15.387865 13.065009 2.118051 3.896418 -17.094147 13.664582 25.376959 6.805725 10.850849 2.319769 18.428356 17.387278 -10.867125 -0.7222026 4.2052784 7.863768 15.44468 -8.856146 -12.279 16.957405 -11.781858 2.27152 3.504098 1.2944413 -9.372503 2.9990532 4.973747 3.239281 19.66212 8.609995 18.626743 -7.6770453 -22.171602 2.7963755 -12.489671 -2.6089866 -7.9735003 -6.166445 31.93326 7.9848332 -12.652109 -4.659452 4.8817954 10.457096 7.7741737 -0.0624045 -5.2267447 -1.0624107 7.7031617 15.967582 -4.823352 3.8805258 -9.732135 6.8577733 -16.831268 -0.6269115 6.3135405 -2.7305138 1.0452063 -7.9332504 4.361664 1.2601022 13.1781645 9.723446 8.395807 -0.6330592 1.9096029 7.187015 8.837463 1.077306 3.1242332 3.9703345 3.5438159 0.777947 9.618579 17.955664 8.465423 6.691633 2.2755237 1.8894732 1.2742596 12.6135435 1.1129286 -3.513882 -10.845582 -7.961147 1.3413885 8.89707 -0.81985945 -6.923609 1.4227836 -2.509762 3.058974 -8.156677 -5.256024 7.1769037 -0.5497308 -14.949943 -10.025025 3.0199163 3.0825994 8.199587 -0.7878406 1.6423918 6.895736 1.621057 -0.591943 6.0578394 11.267186 1.0013968 -10.010347 -11.62879 -9.043094 -5.1447887 -6.986163 2.4711187 -0.67739964 -0.99193335 2.0296535 0.7052587 -4.471514 -8.249445 5.88651 2.8149996 -7.6791816 7.5905004 4.8141336 15.290261 6.6941886 -16.244204 -1.9444953 5.0386825 -12.268685 -1.8950486 -2.4946568 0.09671351 -6.0732613 -7.9648476 6.9546027 0.5250376 12.840388 -0.8986527 -1.6516 -0.33892727 -1.6016417 8.564655 18.302193 8.606316 -3.7963398 -8.124337 0.42731783 -2.7827544 -8.562928 -7.937929 3.8480732 0.6008059 5.8882337 -14.490336 -15.918478 -5.418461 18.833652 6.6382375 6.1660457 -8.765057 23.304823 -0.9389063 -1.520227 -20.80803 0.09674066 -9.088404 8.363709 7.3387485	5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide] is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a beta-D-glucuronosyl-(1->2)-glucuronic acid residue attached at position 17. It is a 3-oxo-5alpha-steroid, a steroid glucosiduronic acid and a disaccharide derivative. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-).
5460297	0.9955759 1.139973 1.9805577 -3.4525814 -1.9131445 -4.652036 -0.33864832 2.2039669 -1.3088378 1.7184042 3.029142 -3.0480297 -0.35540527 -2.1476321 -2.3132076 -2.97028 -2.4223895 0.10075 -1.4327579 0.552778 -5.0129614 -3.7138898 -3.491062 -3.8929107 -0.43866855 2.576556 2.0415616 1.378092 -0.66899526 -3.451387 -1.9608426 -4.7428675 0.17950521 2.6353323 2.1459286 1.124291 -0.12001078 2.6083653 0.67065096 5.316056 -2.241121 -3.2663765 0.3974092 -0.009411875 -2.8642642 2.0037656 0.060956 0.6754279 -2.4439783 1.6905787 4.604681 -0.016165629 2.250781 2.7946053 2.2475991 -0.29188418 2.1540146 -1.417087 -1.4866267 0.4775116 0.6063359 -1.4235247 0.664723 1.3092797 -1.45022 1.5425394 1.696204 -0.79606724 1.8643508 -0.81207275 1.3595662 2.3535945 -2.6017923 -1.3314074 -3.371613 -0.64393073 -2.1298273 -0.6939459 -0.7508297 2.2351282 -2.0286045 -3.6112738 -0.8797352 0.7543716 1.4146185 -1.7989066 0.3452202 3.9224706 -0.8900694 2.0588515 -0.6915687 1.951035 -0.8796308 0.7158572 -2.7458537 1.3426821 0.69625926 -0.4562224 -1.5282373 -0.55095524 1.4614289 0.18666728 -2.2599711 -2.3574977 -2.392136 -0.5938101 -0.36515582 -1.7944089 0.104455486 1.5424358 -1.4026418 -1.3985027 -2.2794461 0.8638071 2.1650932 -0.40093035 1.8942673 -0.43241987 2.4740996 1.4757313 3.7106826 -1.0859952 -2.548469 -1.4064656 -0.471326 -2.4441068 3.0503492 4.220513 0.16407886 -0.45340163 3.49474 -0.5903369 -2.530261 0.8174055 1.4574512 0.8243116 1.066436 -1.0272082 5.8806615 -1.0001295 -0.491519 -0.38036883 1.376953 4.5060034 3.8405285 -3.317294 0.8495454 2.290899 -0.33922064 1.0927964 -0.14753428 1.4088776 -4.178347 -1.4837606 1.1262476 -0.0045912797 3.6465569 1.4946945 2.1258693 0.47100985 -4.6005464 1.9032065 -0.20286751 -3.4667776 0.9072479 -4.8923984 2.5649183 1.2605414 -3.4906242 2.6261046 0.16161455 2.1720285 0.2779444 -0.45151493 0.8488397 -1.4164412 3.786484 2.216561 -0.6973678 -5.2252073 4.0828075 0.5335719 -2.3511517 1.1960793 1.216438 -0.65136826 -2.5905657 1.2694741 1.4355891 3.1728618 3.658382 5.439657 -0.40754366 -0.90407646 -4.44341 1.0542724 0.68819344 1.843977 0.74489194 -0.80304927 -4.161118 0.14501476 1.2269281 3.017093 -0.54316413 -1.0273409 1.9423009 0.9944482 1.7113031 2.4974363 -1.0432317 -0.5362392 -0.73079497 -0.9148861 1.9362185 -0.6900704 -3.4234707 -1.8225493 1.7568737 0.7517511 0.52612734 2.0448341 -2.06761 1.5748847 -4.87273 -0.7978711 -0.18358088 0.26491237 -3.3000376 1.869157 -0.84770024 2.0485413 -2.7896507 -1.5780575 2.8310657 -0.5444012 3.346366 -1.1183617 0.27062508 1.1174726 2.6273713 0.4036194 -1.4498769 -1.3306442 1.7147446 -2.4544325 -0.9123028 2.2517478 -2.7940855 1.1584693 3.5763514 1.3518217 -0.6302178 2.2222984 -0.8247911 0.24900308 3.0046 -3.5434933 1.3442891 -1.303438 1.7029477 -2.2380729 1.4514376 -0.56018466 0.6753839 1.9557788 1.1071278 -0.006585881 4.1374907 -1.3709025 -1.7608657 1.1583782 3.7421486 3.5577638 3.2133229 -0.016827717 1.8858202 -0.2596141 -2.722856 -1.6692111 -2.008308 -0.17145744 -2.2142997 -1.7124128 3.3740158 -0.22944821 -0.09726124 -0.14546283 2.0461795 -0.25227422 6.600463 1.6572803 2.0420926 -2.2429278 -0.6779623 -3.157348 -0.6197738 0.10828355 4.0108323 1.4933071	D-glutamate(1-) is an alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group It is a conjugate base of a D-glutamic acid. It is a conjugate acid of a D-glutamate(2-). It is an enantiomer of a L-glutamate(1-).
16070023	-1.4931384 5.4254584 0.24005467 -6.7961454 -0.5088017 -7.266884 1.1057462 4.74722 -3.4100215 2.268063 3.17541 -8.621446 -0.08238128 -1.630513 -0.74739474 -3.0062394 -0.61850977 -1.2657855 -8.050082 4.404774 -7.3345394 -7.5172896 -3.9166021 -9.200929 -3.534313 4.0173416 4.7153964 4.451246 -4.355638 -6.6044497 -0.93897176 -3.4449685 0.7881662 6.6730466 3.6770613 6.3610783 -1.5590335 6.314879 -1.1281203 8.571197 -4.182666 -1.8454807 -1.0814514 -1.4756582 -8.23662 1.3445172 0.2277152 2.8451145 -2.7107975 7.924016 4.2084336 2.8970397 0.7343961 3.9506478 5.6530647 -0.55355954 2.989907 3.198938 0.7776627 -2.474686 -0.89560175 -5.023923 6.427581 6.0953736 -3.449811 2.8411927 4.760117 0.8843345 0.663069 0.4467506 2.876261 4.2939773 -5.079785 2.0063965 -3.2385988 -1.0900666 -3.6246967 2.3236852 0.84838355 3.7259154 -7.4936223 -4.2380323 -1.5821859 3.9943738 3.4880013 -4.990367 -0.95495164 4.6481442 7.6317425 0.24393505 -0.32959306 -0.6657723 0.64293957 3.852583 0.38901642 2.1189106 -0.11579521 -1.8423917 -3.6826217 2.7869973 2.5870676 2.59369 -6.0954494 -4.88411 -1.3495623 -0.90314716 -4.6952763 3.1493158 -0.09039367 5.269361 -5.646746 -3.7226772 -4.9459767 0.28379864 1.257588 -3.7279208 0.33724704 4.9396753 1.5641158 7.790353 3.566007 2.5625875 -5.9978824 -1.7635903 1.074928 -4.802116 8.263833 9.050034 -4.664316 1.7851233 8.009371 0.8280541 -5.8132887 4.898563 6.8356557 -0.90692645 -2.879723 -0.7622446 14.371541 -0.84089124 -3.1838756 -0.89963984 1.7070704 6.995422 9.113278 -11.159962 -3.194981 4.9515038 -4.9335275 2.9755583 2.4369767 -1.5071797 -5.474858 3.7392762 -0.015833693 1.7148664 9.691859 4.914088 7.3585343 -1.3175465 -8.628434 0.62771815 -3.4427466 -5.9982133 2.9732769 -4.828316 9.866703 3.9259758 -4.337725 1.2331146 -0.9524307 5.5340643 2.2038662 0.092609175 -1.4915153 -2.2799678 12.36484 9.203374 -10.454383 -11.545285 4.8788238 -4.324732 -7.537188 3.86083 6.2286463 4.6943617 -0.97934264 0.1042231 4.3460674 4.5990167 6.23964 7.956645 1.3386726 -2.4572396 -2.0957673 2.39011 2.748176 2.9446807 1.3447603 -2.4856796 -5.399795 -1.5448148 3.0164628 5.7854934 -0.54708683 -3.466537 2.6327884 1.506149 4.0079427 4.376236 1.4042115 0.9881002 0.50321376 -3.1195755 3.3165445 1.1468408 -7.599442 -0.79822284 6.4364204 -1.5395736 -1.0302815 4.2341757 -5.239691 5.344928 -10.3044405 -0.30327156 -4.0251846 5.402792 -3.5947556 4.220711 -0.2969196 2.569303 -6.0768104 -2.449605 1.9861746 -0.124831244 4.811162 0.57119906 -3.0199676 0.08870039 1.3030727 0.7302964 -0.4425059 -1.1445549 4.251109 -3.0593326 -0.8743098 -3.0170283 -4.728997 2.2783325 8.155481 3.3641055 -0.4021493 4.7219024 -3.4520953 -2.31513 6.7510905 -4.7496996 0.22834183 0.08513346 1.4421613 -6.2155385 -0.9278183 -1.3455924 1.4510579 1.8965802 6.8049803 0.8017823 6.1969295 -4.7809215 -1.1616279 0.3265087 2.2114666 3.8263288 8.8278 1.8768167 -2.2102966 -2.3981285 -0.8098736 -1.6125765 -6.0081916 -0.345941 0.5730001 1.0433847 8.71703 -1.5350412 0.087778054 0.6022255 5.4688253 0.5903579 8.450626 -2.6513422 5.5845017 -3.887306 -2.0846195 -7.2837806 0.66387904 -0.6903766 6.5510826 3.149986	(S,S,S)-avenic acid A is an avenic acid A. It has a role as a phytosiderophore. It is an enantiomer of a (R,R,R)-avenic acid A.
54900	2.6778715 9.344235 -4.710569 -6.571796 2.5046175 -7.2314134 -10.505143 6.969085 -9.553848 3.3873842 8.427428 -11.437587 0.68179315 13.534023 4.7638726 -1.9142736 7.234673 3.8344064 -10.561433 6.1585712 -6.465465 -1.9497166 -3.1605775 -12.002047 2.1853964 0.06897278 -0.24138209 12.952824 -6.518958 -4.6657195 -0.71176004 -0.002137944 4.727098 6.5094395 0.43055618 4.0639124 3.5012734 3.7783172 -1.9295107 -1.1061862 -6.2993016 2.3260071 5.712216 -5.3648562 -1.865778 -0.82735676 12.899433 -7.9929185 -2.1764424 3.731864 9.539005 1.8278042 3.159323 2.5629244 -5.813502 1.0516597 -6.4371095 -7.098847 -6.5362616 -1.3297313 0.0034951866 -2.884319 -2.7161732 3.2678611 -1.3869374 3.3948724 -2.150006 -0.46789205 -1.83307 4.5318666 2.8740911 2.6187372 -1.5357275 0.73468757 -3.5668247 -4.600037 -6.6208563 13.957897 12.311013 11.624951 -0.015653402 -8.841329 0.2223826 1.7793838 0.6271545 -4.241821 1.809135 -2.0557919 17.113379 -5.1140733 -3.4027228 -11.019588 -2.9693382 2.6657898 -1.15835 5.145275 -1.2976562 -2.7603884 -10.619865 3.6028714 -2.0177379 -10.346384 -11.232685 -4.5814977 5.8015776 2.9029644 -1.8474231 -8.1019945 1.150986 4.1813555 -5.45134 -4.2179613 -6.302654 -1.6663526 12.944072 -7.4409943 5.3733573 0.65925956 1.8259112 11.762597 1.6502154 -2.1855023 -8.836749 -1.2439059 12.379846 -11.141609 9.703083 10.645118 0.6567795 4.7687373 7.875141 0.7211665 -15.163384 4.8020086 12.312852 5.0364375 -3.179071 -6.4217377 2.6447072 7.5149775 -3.9808843 -0.1053134 1.2663279 7.310178 13.973846 -8.850418 -4.34386 6.7589293 -8.80548 4.205215 12.351348 -5.694523 -13.59649 2.0587227 -5.4135103 0.13900505 6.004703 1.8127917 2.2709394 -11.53306 -2.1864538 -2.2246366 -9.911612 -5.511457 7.4759197 -7.6582317 16.488762 7.7145844 -2.9661832 -6.5621886 -2.6493607 -0.9358126 11.237576 -3.1709123 3.8362741 -3.5609257 4.2069745 0.25726333 -10.791643 1.0233986 12.116878 -1.3849458 -10.4155035 -2.928053 6.5744424 -0.23209563 -7.1894207 4.3157945 -4.780636 2.7609937 14.223698 -2.2767575 2.6607277 -1.9322078 -11.754692 -3.3891828 3.6604316 -1.3302773 -2.2872832 -1.0830494 3.7331486 -14.456044 2.1338475 3.639556 2.5483139 3.0059128 0.7139975 -2.5560243 7.9684005 6.868545 -1.2003441 8.090692 3.2670667 2.5166473 9.724789 2.4282439 -2.9360259 0.8442461 -2.7564154 -3.0133498 7.0881085 -12.726234 -11.232586 -9.453992 -11.521378 -0.8674851 8.597643 -5.3021746 1.0902389 -3.6943948 1.2856715 10.628417 3.2228086 -3.7795248 -3.8453934 2.5833144 -3.9542544 2.269428 2.3854306 -3.1076207 1.792356 -9.983339 -7.7386007 -0.15944262 -3.1842055 -3.7684398 7.2286453 2.0969849 -6.9604855 5.752767 5.579357 10.207073 8.884236 -0.17348324 -8.894621 1.1745365 6.278607 -7.531202 0.8355958 -14.195781 -2.8095274 -4.45982 -9.13386 6.4930043 -9.5711 -2.0661588 -4.0507827 0.39242008 3.1600716 8.856388 2.6789598 -1.5870395 0.56592077 13.011748 16.248095 -7.8386536 0.6331023 4.73753 -2.7598994 -1.7981316 -12.306666 -12.289939 -8.530554 7.7239003 4.8753533 -6.1580634 7.291835 -2.0284696 6.894274 -0.08494952 2.2783186 1.6952204 10.313376 -2.789632 3.574838 -8.158413 3.3114972 -0.62145 0.69175583 6.3225875	Raloxifene hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of raloxifene and hydrogen chloride. It has a role as a bone density conservation agent, an estrogen antagonist and an estrogen receptor modulator. It contains a raloxifene(1+).
91666421	10.049834 20.018595 6.904072 -19.225864 2.7754192 -14.710951 -11.832407 13.328991 -18.18428 16.045595 25.549555 -18.433489 10.284394 -4.7892976 -0.20490053 -12.193992 6.7454605 18.785038 -30.506775 2.7425056 -10.256519 -8.092207 0.47020212 -33.17638 -12.289105 18.598993 3.84761 30.08504 -17.604723 -18.286472 1.0439011 -14.7065115 -6.97026 16.09193 29.584085 18.551413 -7.1990304 36.167816 -4.1382546 17.521212 -2.212989 -24.88463 -5.039395 -9.660663 -29.185125 4.1856036 -3.0262978 8.001437 -5.7111626 15.149405 24.280071 12.91249 19.84942 16.752073 12.928768 -21.268837 0.5508702 -1.7806388 -0.31278503 -12.548793 -2.159547 -28.551609 2.1908062 36.90348 13.186789 3.0923269 2.6356046 -4.8243465 15.754747 -13.234339 4.6645746 -3.2888966 -16.59372 13.872692 -5.3488703 6.4167657 -8.875525 21.377186 9.078141 6.5009704 -17.16176 -2.492237 2.985137 23.836208 5.180356 -0.98362005 5.50745 6.9085474 35.207508 -22.665127 6.5795374 14.630733 21.975042 -4.4845862 -3.3946009 -3.9774396 6.533146 -1.7900716 14.725569 16.919283 15.499251 11.753174 -15.798647 -2.8447113 -25.51147 14.339478 3.6779575 -0.18859935 12.333311 27.458744 -15.555838 9.319369 -29.36124 -7.412479 1.6491252 3.4053767 -14.198421 14.571646 17.960712 26.574837 37.578182 5.8195753 -7.8763933 -0.030461993 19.333893 -50.64894 26.430878 36.082077 -3.531014 28.516953 32.985313 -20.926998 -13.525674 13.502533 24.829563 -10.132707 11.683797 5.952281 38.427193 8.252287 -14.363855 1.5359899 2.9169202 14.22216 30.275526 -46.122078 -11.820905 33.156338 -27.33135 1.6641085 5.5014634 -1.457104 -24.81421 7.647755 -12.615254 9.416242 12.746835 30.655016 45.064716 -8.272345 -33.68614 10.260514 -14.902713 -18.851976 25.77663 0.82193273 15.052871 28.995275 -16.739218 19.612864 10.456246 24.321428 -2.5052645 6.06571 -5.430337 -0.11448781 39.789024 12.790675 -28.623087 -27.973763 3.1121573 5.7717204 -13.114888 3.0912209 22.193731 12.335663 -6.527277 -0.7935378 13.701064 21.873304 5.696963 37.748283 -2.4340487 -4.171993 2.098942 8.771608 11.401548 16.606176 13.564671 6.4383254 -15.487093 -0.5125075 10.913131 8.247664 7.6030645 -17.41345 2.3916116 -4.128548 4.2665095 1.824677 -13.38848 1.5472339 16.981915 -27.70186 4.6618786 -5.3219533 -10.562347 -10.3507805 26.1858 -9.863653 -11.347596 23.546738 -18.137041 14.082733 -50.9931 9.648758 -19.00893 -0.16647962 -15.637732 17.081297 7.8042893 7.3674297 -12.172397 -16.850964 5.186808 2.4688492 34.551064 -4.5610247 -17.554869 -6.7401104 -3.1917465 -4.594208 8.759253 -8.600395 6.443815 10.45618 1.6658471 -4.8264456 -10.779527 29.71959 22.021303 -0.7495928 -1.8379308 3.5685687 7.4372826 -10.845364 23.022333 -19.360643 -21.135435 -14.050766 9.27379 -16.822563 -6.4616427 -13.012411 16.198854 1.0676912 9.021326 -13.6689205 23.456652 -10.81906 -15.127756 -7.7799096 5.140634 4.761311 2.3228278 36.56088 -9.421411 -9.698686 22.019253 -11.914772 -15.478326 5.4500256 -12.182768 -2.4459252 24.740095 16.102913 5.9614635 -11.229692 19.798914 17.288908 21.300348 4.872389 16.813496 -2.2748773 14.069294 -13.450003 11.738084 2.6858268 7.884038 12.225108	N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
126456457	5.4111958 7.934651 -1.5677173 -1.6272166 -4.5905576 -13.925338 -4.6218743 -1.6639214 6.791568 8.870993 6.6529126 -7.0385303 -5.0404787 13.135263 3.8880084 -0.41293707 11.178818 -4.6055875 -15.179574 10.500878 -9.248007 -12.655998 -12.547427 -2.129498 -11.270656 3.213174 -0.05575116 15.560118 0.9278183 -6.4329066 0.35047397 1.8161335 0.7247794 8.340718 15.846531 0.043236688 -2.1777043 6.4724226 -1.9233963 1.5302706 -10.03707 3.9256895 9.838283 -0.9998667 -0.088163435 -2.7698119 3.0386775 -1.7530887 -4.356777 11.2817745 8.371711 -5.41857 7.695531 -0.6539912 8.270368 7.4274397 -1.2822473 7.9161153 -3.8314285 1.1799676 6.893942 -7.58042 -4.665629 8.476637 -5.6170783 -0.9080187 3.6152766 6.3299904 1.9847035 -6.3316526 -3.4299312 3.7600245 -7.242905 -0.3413485 4.804347 -9.020274 -9.014835 13.189808 4.121418 5.702233 -5.8619328 -6.968566 -2.98975 8.192883 4.106465 -7.70036 6.513997 -1.8210741 13.708863 -6.4431243 3.9979827 -2.715577 -5.1072164 3.7239428 -4.5303063 3.614034 1.5117741 1.2683383 -3.4895852 -3.5472155 3.1359122 -11.917961 -13.15211 0.22624746 9.238074 4.8465257 -6.8471355 -9.710199 -5.6443806 8.548126 -11.5119295 4.8454633 7.153875 -0.7386501 12.58273 -8.231151 -1.827959 -0.2982415 9.142861 8.854939 6.620382 3.0561223 -7.8850803 -6.073327 9.676573 -16.935934 14.78883 7.156332 -8.6486225 11.063218 3.213357 3.0459445 -12.356697 6.249817 15.6046295 6.2483077 8.919329 2.6174183 12.289139 12.023841 -7.757223 0.4014895 2.194213 6.8475294 7.324847 -5.6648617 -7.8565855 9.723052 -6.5975146 0.46765378 -0.17429997 -0.80203545 -7.860612 1.157236 4.208565 0.50370467 11.791979 5.386801 10.513024 -5.2267213 -12.05045 3.6538403 -9.703442 -3.4827375 -8.312706 -4.9359393 17.755219 3.3518598 -8.336583 -2.7019746 2.1286623 5.9859653 4.0624876 0.93729746 -2.5841832 -2.5976357 1.9819438 10.524074 -1.7826138 4.174864 -5.364569 7.4570694 -12.307039 -1.9317276 4.7276707 -2.594032 -1.6665386 -2.2680933 2.3608372 2.025742 10.613983 7.635248 7.080503 -2.6628292 0.49449778 3.6497526 7.865986 -0.15652972 1.2258956 2.3854158 3.1657639 -1.0964415 7.512228 11.579077 6.6150813 7.1027184 2.7131755 0.46695545 1.3120887 9.149977 -0.6895782 -1.6815542 -6.985456 -5.832228 2.1944911 4.6658626 -0.3307944 -5.3170033 -0.7957609 0.31497717 5.123836 -7.913289 -4.245365 3.5527742 0.69144535 -10.973115 -3.8804536 0.6845838 1.9509479 4.4989276 -1.0167546 0.80669254 6.6613464 -1.2491875 1.2682382 4.189542 7.3707085 0.063483775 -3.780055 -9.229692 -6.8368807 -3.9288564 -6.1898007 2.3495004 -2.9936178 -1.7039125 2.0918422 3.524648 -2.7240183 -6.042954 3.8394322 2.2153556 -4.73068 4.6490054 1.741543 11.033951 5.6062107 -9.093768 1.0418473 2.9123755 -9.241754 0.63822854 -3.1194372 0.71146643 -6.6246033 -6.318209 3.112983 -0.63993156 8.23086 -0.5317118 -1.6698024 0.25933817 -2.2169728 8.921046 12.525044 2.9273927 -1.3409672 -4.671452 -0.81200045 -5.386393 -8.251706 -6.6808634 1.0816151 1.0779682 3.3823118 -10.206915 -12.652023 -3.3364353 12.139563 4.688038 3.09267 -3.326218 16.105429 0.37909293 -1.5736803 -13.778286 1.0766926 -5.4469786 3.9821231 5.500793	Epitestosterone 17-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from an epitestosterone. It is a conjugate base of an epitestosterone 17-O-(beta-D-glucuronide).
9475	0.42555603 1.6319431 -0.814674 -2.0710168 0.25396284 -2.3424058 -0.47126412 1.9103981 -2.2503338 0.71904 1.964521 -4.5805726 0.31791532 -0.723278 -1.464848 -1.550186 -0.8999146 -0.1202448 -4.12875 1.2951155 -2.6517441 -2.6120172 -0.42629826 -3.259224 -0.73090416 1.3534955 -0.034292236 0.98172295 -1.9019922 -3.0578547 0.21883379 -1.1516464 0.640858 2.7162101 1.8723439 2.1517506 -1.3735166 2.8159745 0.32486284 3.1904309 -1.2228124 -0.85559857 -0.5530615 -0.92441773 -3.5176494 0.79087526 -0.68882483 0.9960378 -0.68115824 2.1301486 1.7353076 0.9594967 0.15125687 1.7641604 1.2268008 -0.5159821 0.92623174 -0.5529503 -0.038774937 -1.4717445 -0.9620056 -3.3490157 2.547174 4.456186 -0.72180825 1.9064208 0.96007407 0.3437183 -0.04544864 0.73092854 0.63885957 0.68920296 -2.6294036 0.32457402 -1.2766306 -0.078190215 -0.6113458 1.500259 0.09035921 1.6770018 -2.6452765 -0.94005895 0.013476446 2.6830256 1.306345 -1.5012252 0.32473746 1.3719602 2.9565806 -0.61518586 0.094456635 0.94150794 0.09967194 0.88105917 -0.07544491 1.05622 0.4348538 -0.5153266 0.06780991 1.0572925 1.6630269 1.3001152 -1.4272562 -0.9187989 -1.6657217 0.4079898 -0.12755409 0.7418353 -0.6858422 1.5347984 -1.2845277 -0.4621207 -2.6447103 -0.578343 0.009846896 -0.5548376 1.0296285 1.9658711 2.1402087 2.5641325 1.5521079 0.7903262 -2.6178515 -0.5987438 0.3489415 -2.2999766 2.9247918 3.439901 -0.44584036 0.24476385 3.922161 -0.17480412 -2.0803175 1.8622191 2.8110864 -0.20959549 -0.06328899 0.91252154 5.210578 -0.31787875 -1.174418 0.4433814 0.080652 1.8181709 4.0731616 -4.2581987 -2.0397522 2.701828 -1.750318 1.2838756 0.69033307 -0.42114854 -2.9379413 1.3154517 -0.4494606 1.0650612 3.051088 2.580652 2.8303666 -0.49320382 -2.8955927 0.3804815 -1.2664696 -2.3099992 1.1631334 -1.9528831 3.9457264 2.2234452 -1.478296 0.8023161 0.45215392 2.9137123 0.49443972 0.5308669 -0.71338165 -0.33529264 5.506356 2.4656413 -3.513561 -4.699537 1.508129 -0.76580894 -2.814329 0.33384946 3.2253835 2.0122166 -1.1243848 -0.51374876 2.0100737 1.8763362 1.7982527 3.5290306 0.5957074 -1.5794997 -0.57838285 0.7490065 0.6378506 1.5184264 1.0298513 -0.70149964 -2.4511502 -0.5574236 0.5797475 1.1016444 0.11605881 -0.9519592 1.2291604 -0.0039357617 1.3850203 1.3775673 -0.30698806 0.30307674 0.60125417 -1.1179472 1.2063303 0.47686815 -2.1946611 -0.6046838 2.579567 -0.6318006 -1.5959035 1.6706642 -2.089014 2.108808 -5.522197 0.4902284 -2.6505716 0.31874332 -2.650185 1.9228243 0.2903935 1.9331621 -2.0392456 -1.8676021 0.7667911 0.6869341 2.479765 -0.31472218 -0.88316876 -0.70360404 -0.06472424 -0.09982075 0.76005 0.31158918 0.5075167 -1.1055727 0.029672392 -0.9420469 -1.8470411 0.85424966 2.3809667 0.732293 -1.0328505 1.3178933 -0.39711732 -0.021872027 2.5172515 -2.2622933 -0.37453175 -0.24696821 0.22087546 -2.0561306 -0.74818593 -0.9323673 1.8661705 0.58926934 2.0831857 -0.5788693 2.5963705 -1.0146439 -1.2318023 -0.95740974 1.2619389 1.3645668 1.717189 0.7403444 -0.81459117 -0.34197015 0.771796 -1.2714627 -2.6057212 -0.81594133 0.078696266 0.45121974 3.1240356 -0.34545803 0.90721923 -0.19592157 1.8571723 0.502097 4.0061007 -0.49190974 2.494426 -1.5247865 -0.33946824 -3.5591815 0.70787024 0.3264376 1.4550388 1.840273	2-aminohexanoic acid is an alpha-amino acid that is caproic acid substituted by an amino group at position 2. It derives from a hexanoic acid.
439741	2.6705728 15.559392 1.1646312 -1.2070264 4.457371 -19.595743 -3.1186168 9.714555 9.353059 6.135161 6.90716 -11.535074 -3.8054416 10.508588 4.977241 -2.116817 3.8762724 -1.7467995 -23.995169 9.99336 -11.106361 -10.404473 -14.05936 -5.6802144 -11.0061035 1.6101912 -2.2909973 8.556907 -1.3440918 -9.421647 1.8299161 2.2202525 3.2284687 6.5033193 14.45348 1.9438044 1.5662534 9.785402 2.745169 -3.548283 -8.814624 3.6559472 -4.2915993 -4.875635 -10.093292 0.6497845 3.8234408 1.5978962 0.32200584 7.027383 11.740603 -2.3794 6.4132533 6.716073 11.270922 -3.2468472 -1.8310713 -1.0888104 -6.9072065 -7.8192635 1.2323602 -6.721731 6.82401 7.853402 -6.4013886 0.362071 3.4379492 1.2439538 3.1629412 2.403125 1.8451089 3.7720563 -12.30867 3.8777409 -1.2199098 1.4189876 -12.252398 9.484156 3.0388913 5.105154 -3.627562 -6.208962 0.8098176 5.097262 -0.9166901 -1.1660331 10.044978 4.154285 9.212558 -7.97377 -2.7040124 -4.5721555 3.809151 -0.8417995 -4.2462516 0.2747702 8.388696 -2.3117197 1.5319774 -1.2173933 6.3446655 3.109279 -11.079379 -1.464911 3.0976462 -2.1014686 3.039527 0.4620335 3.273836 10.183667 -8.6778965 -1.5646652 -3.9566019 -2.904631 12.865039 -3.1792815 -1.7625823 1.9000425 12.370573 7.346648 11.345497 -0.08964888 -20.054127 -0.26555333 8.623603 -12.409855 20.360287 9.932962 -4.3523965 10.507569 4.7079105 4.290599 -12.662374 12.353608 21.758133 2.085019 6.1537466 -1.3956546 16.866676 11.51945 0.3819027 -2.8036714 2.7570775 9.041643 18.589138 -10.738241 -4.5498257 17.871138 -15.303447 2.6586885 12.066844 0.62964195 -18.719244 0.8606413 -2.826082 5.1022453 15.917609 13.137981 14.004348 -6.403883 -7.6766872 -0.2441481 -15.237871 -4.075056 4.011251 -9.312335 25.159948 5.4223266 -6.5161853 -1.9562624 5.107484 4.4059443 11.426237 -6.6017656 0.3932291 -2.7115827 12.683408 3.3735297 3.4902413 0.7715598 -3.1487103 -1.3205924 -4.3388915 -3.6046722 10.587509 -0.88269645 0.60086983 -4.366689 1.0013711 -4.289373 12.781367 5.0062137 1.9759786 -2.487904 -3.7126381 4.5604625 -0.4994129 -4.585791 -3.1311784 -2.4394212 -2.7808046 -4.6130147 7.9913583 10.56579 4.9476857 3.2601066 0.7013416 -5.18722 7.913488 9.391412 4.010631 2.7747817 -1.7139181 6.794564 -1.410086 8.940301 0.1481725 6.24977 7.579073 -3.8028553 -3.3829365 -12.594505 -4.988144 5.0392466 -8.546841 -8.674382 -4.8244066 -1.7848761 3.2117224 -2.7969525 -0.048375756 8.267881 -1.3045328 -0.5822826 -1.9198687 0.08140433 10.648252 -1.7671326 -4.727991 -4.9464717 1.1277475 -4.5990715 -3.4721713 -1.799082 8.662909 -1.69799 -0.6008098 -6.0977597 -1.2143309 -2.8788466 6.7353153 5.6595554 3.6119432 1.497048 1.0582976 7.6956215 -1.0057547 -15.98403 -4.7815623 -0.9359817 -4.3552265 -4.6399126 -0.3762545 1.3201965 2.1685526 -3.551644 3.8654623 1.9317269 2.133663 -1.9741969 1.2140493 5.628308 5.6927395 -4.0012774 17.019472 6.2571115 0.93848735 -9.679037 -0.19264384 3.5970752 3.6148968 -6.343505 -2.662598 0.1246928 6.6358595 -10.749464 -0.52353156 -6.365017 4.919342 -4.1203036 6.399517 -4.4592557 10.134177 -6.5243716 1.7459638 -8.682594 -4.5684223 2.2155719 3.1347792 4.124137	3-ADP-glyceric acid is a nucleotide-aldonic acid, a monophosphoglyceric acid and a tetronic acid derivative. It is a conjugate acid of a 3-ADP-glycerate(3-).
11954128	-1.6197292 2.4094636 -1.3859838 -1.8356578 1.4842561 -5.91967 -6.485921 2.8282573 -1.8867018 0.6998398 5.739975 -5.9701614 -0.3188553 7.5818415 4.4958243 -1.0631274 3.3808115 0.4571978 -8.470042 3.4070344 -4.064837 -3.4420457 0.8838579 -4.7099605 2.3651102 0.014550817 -1.7983605 5.006253 -1.8333124 -2.3718848 -1.8410773 -1.7210149 4.3695807 2.400132 -0.72975713 3.3603878 1.642507 2.0607085 1.2975643 -1.0011086 -1.563148 0.32669485 0.6358095 -5.381511 1.315742 -1.4416134 6.573183 -3.5885797 0.45169675 4.418704 3.6797595 0.3417663 3.22793 2.905935 -1.486977 1.2626545 -4.9685855 -4.1744647 -3.252065 0.3529561 -2.2766612 -0.2790056 -1.185667 0.7630631 -0.8631308 0.6670407 -0.09584899 1.5565836 -1.649706 2.5260265 2.1145098 0.50280255 0.5386349 0.54395264 -1.9830136 -2.4374242 -3.3719387 7.04174 6.0729146 5.8721876 2.3746777 -3.356682 0.40640384 -0.7097888 -0.49792987 -0.12203896 0.112697095 -0.6404513 6.350899 -1.6730915 -0.2899927 -6.28585 -1.0379438 0.44990182 1.604891 0.496668 -1.2953922 0.8353033 -5.779239 0.70451146 -1.5269395 -4.417325 -5.064304 -1.6894464 3.3311079 1.2678057 0.56768185 -2.9745193 2.164188 -0.5921284 -3.2025821 -2.4160652 -2.2384331 -1.1475204 5.7301245 -3.5748634 2.2810435 -0.12151106 0.6709046 5.90664 2.74028 -1.2962422 -4.2335567 -2.19868 6.055495 -4.192541 2.5566466 4.313329 -1.8430324 0.91503537 3.0283694 0.37893185 -5.7289357 1.4815103 6.7758584 3.8398864 -2.4873276 -4.47163 0.8605352 4.535834 -1.7272674 -1.5313771 0.069232 3.7907073 7.4185 -4.7022715 -0.8727381 1.1297531 -5.3938136 -0.1785127 7.104311 -3.076051 -8.702972 1.7485695 -1.796249 0.57552373 3.7418609 -0.15218289 -0.9662946 -6.015357 0.11976399 -0.8880228 -2.2460072 -3.10772 6.4015985 -2.259296 8.325219 3.2695694 -2.157076 -3.02218 -0.7890009 0.6187642 5.2649736 -2.2685869 2.5373595 -1.8850393 3.15658 -1.8413544 -3.7331436 1.5800072 5.0838046 -0.9218931 -5.4270463 -2.171721 3.1498034 0.07085879 -5.8321557 2.2966354 -1.4850345 0.06643799 7.0602717 -1.9560537 -1.2263982 -0.29610413 -5.186034 -1.7744106 3.2010257 -1.4299479 -2.4774652 -2.446443 2.0055149 -7.522225 1.6520405 1.7136942 -0.17321336 0.14480397 -1.056544 -1.6425438 4.333457 1.2029147 -2.7019591 5.515812 1.1866343 0.32865813 4.1446543 1.6698245 -1.4150577 2.3806891 -2.5479918 -2.6077197 2.159993 -7.628322 -5.0050373 -4.1992974 -3.9729686 0.20652194 5.8806734 -3.9183574 2.2216856 -3.3842447 3.1667984 7.6413836 3.319379 -1.3861859 -3.456837 -0.5149837 -0.7771356 1.8652714 -0.4809979 -0.5217537 1.4829013 -5.038692 -3.2788663 0.9376085 -0.45073193 -1.7505502 3.570321 0.39234364 -4.4441056 0.98451847 1.082098 4.3267484 3.4319746 -0.8921796 -3.754811 -1.0085313 2.7904093 -1.6907223 0.9050309 -7.1401014 0.12639365 -1.9892546 -3.8429794 4.942384 -6.4106464 -0.9205655 -2.2655308 0.055123303 0.65512556 4.5423336 2.9986725 -2.7726789 -0.06653353 7.7822986 8.84626 -3.2451398 2.8278153 5.8327746 -0.30758223 -0.5433039 -6.386336 -6.1110964 -2.9919147 5.618938 2.0135863 -1.5588571 3.2240014 -0.5483402 4.7241216 0.23590897 0.76835656 1.9377065 4.0857654 -2.6146038 2.791999 -1.4859043 1.6555367 0.052025855 0.886362 2.081043	8-hydroxy-3-chlorodibenzofuran is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 7 and a hydroxy group at position 2. It is a member of dibenzofurans, a member of phenols and an organochlorine compound. It derives from a hydride of a dibenzofuran.
135420630	-1.6314642 4.71556 -3.1228592 1.2146156 0.29600367 -3.4410427 -0.92245054 3.6883328 3.517202 -1.3547419 0.66899776 -4.457383 1.2218574 8.191216 0.031430088 -1.2322387 0.8450706 1.1798898 -9.088348 2.584036 -3.3322937 -2.8939812 -1.7363528 -2.7570157 -2.8516529 -1.6135485 -0.4789171 2.4248488 -0.2635192 -2.1638258 -0.2901084 -0.77797693 3.8993127 5.046135 4.563663 4.2216005 0.19393764 0.88615716 0.82923937 -2.0550072 3.3259978 0.33814776 -2.575487 -3.820856 -2.2610395 0.092552856 2.0128853 1.2272264 1.8003982 0.19827114 2.8043506 -1.6162536 -0.19639315 3.4664774 -0.87505436 -3.6478605 1.0299048 -4.5603056 -3.4583616 -1.2000628 -2.4735897 2.8019025 1.6783981 1.2876679 -3.0259612 1.2103829 -1.2117565 5.349143 -0.96505195 0.85581017 1.3508494 0.8161917 -3.8064728 -3.1877213 -1.6325444 -0.50104177 -2.505839 4.290787 4.5486636 4.932515 -0.56250894 -4.707534 2.5714302 3.1795988 -2.7920282 0.29830265 2.3394074 1.628508 1.3529108 -3.3502603 -2.9054003 -1.2047228 0.67927545 0.6826532 -1.4885134 2.3734765 0.054204866 -1.7186474 -1.5649259 0.42384118 -1.5389177 -1.4208558 -5.0746174 -0.86213577 4.567611 -1.4349426 3.9482484 0.37768078 -1.0608948 1.5738899 -2.5491219 -2.9458263 -2.0771372 -2.5406644 6.0621705 -1.772295 3.2759244 -0.5882128 2.6430397 4.921108 2.8356807 -0.9920969 -8.340462 -2.9847007 4.2640777 -0.9666106 7.124359 0.43914607 0.61007744 4.2866874 4.4364967 -0.22088288 -6.62166 2.5245166 8.809353 0.5244673 1.7799096 -0.78407776 4.659268 7.1896772 1.1216607 -4.501624 0.8906093 5.951858 5.066299 1.7784764 -1.089916 4.2657175 -4.572972 -0.37607637 3.1479669 2.3783548 -12.6587105 -0.922352 -1.0290301 -1.9575176 6.9752755 -0.056447536 0.3346964 -6.1127677 0.07218746 0.7349306 -6.3886175 -2.4828832 2.8643122 -5.8430796 5.711235 2.6702828 -0.66923815 -1.5377119 -1.9673699 -2.3325357 3.9653466 -4.3652444 2.9254327 -1.2286738 2.3238814 0.010459915 2.5796409 3.0596623 1.0292883 -2.6242495 0.3161413 -1.387795 5.357478 -4.969983 -2.3010702 2.1028247 2.091319 -3.5140426 7.5295286 2.0078185 -0.8473873 -2.21066 -4.018482 1.4783139 1.0370944 -3.3368995 -2.4761806 -2.2718914 1.8935003 -5.2788982 3.4048305 2.154759 1.3531411 3.911196 1.4403234 -3.3753254 4.5749755 1.0312054 1.4829891 6.1148705 2.60698 4.818799 5.616017 2.176005 1.7998278 3.7067907 -3.0400405 -0.8454675 -0.24883382 -9.181451 -3.0007966 -1.5420015 -5.184938 -2.9530168 2.2974792 -6.154258 1.8428913 -4.6872625 -2.0607753 2.9652815 -0.5516761 -0.24871226 -1.4455674 -0.32689354 2.4180415 -0.24495253 3.9668117 0.40784556 3.0017889 -6.1700196 -3.155648 -0.69979405 0.6562094 -1.7201723 3.5544653 -0.14592281 1.4760776 2.116523 4.5046473 0.3899368 1.2505183 2.8604326 -1.8824576 1.7833241 1.9239078 -5.600654 1.0450177 -2.0935676 -0.79275274 -3.2683618 -5.4254894 3.431292 -4.4469852 1.5226966 0.26733446 0.83176816 1.1635977 0.43243897 1.737173 2.2038088 -0.14457321 2.2844388 3.369481 -1.0250324 3.7105403 0.23976286 0.2655616 -3.1635323 -2.2212029 -3.0924144 -1.764389 2.1246903 1.9621648 -2.8029754 -1.2938588 1.0522768 2.5217981 -2.7932262 -0.5328239 -1.3235124 4.8607306 -2.3331 -0.41058564 -1.7159265 -0.3569763 0.5341166 0.006171964 0.26745415	7,8-dihydro-8-oxoguanine is an oxopurine that is guanine in which the hydrogen at position 8 is replaced by an oxo group and in which the nitrogens at positions 7 and 9 each bear a hydrogen. It derives from a guanine.
53493585	7.9163337 4.313513 0.42708153 -3.0961747 -6.975301 -3.6764297 -5.6450033 -2.4897852 5.153126 10.698175 12.666625 -9.60275 -4.1299806 15.14024 5.313076 -0.52875125 19.097519 -2.6442707 -11.73703 4.7781463 -3.255869 -16.95403 -10.384627 3.8485417 -10.310568 3.5707245 -2.092732 17.372171 -0.30370185 -9.73293 3.4364488 1.3671763 -2.4595985 7.8123393 14.743414 -0.7167692 -2.008266 7.721182 -5.460625 -1.4325354 -7.6389384 5.053365 19.755035 -7.4063597 -2.3491457 -1.5213425 -0.0017479807 -0.5661089 -3.4995077 4.627682 8.002132 -9.108201 5.8556795 0.6182203 0.9977599 14.5071745 -2.59626 11.517817 -1.9290531 -1.6919543 12.43179 -10.600489 -4.4870243 18.67714 -5.169169 -6.1088047 3.7307968 5.9365807 1.8827893 -4.95212 -9.604542 -0.74333465 -10.2642355 -2.1668608 7.5762825 -5.106629 3.0095997 15.110654 4.900634 6.9639263 -3.281684 -2.1823668 -0.89214945 11.771697 3.1576884 -7.3728256 5.475434 -7.156305 14.799559 -3.741044 8.012376 -2.3246856 -6.5927835 1.499825 -0.9255418 8.362401 -0.79128385 6.2221427 -8.978267 -4.2842155 1.8865354 -13.979819 -7.9889297 2.6508248 8.512339 9.288896 -6.9042215 -13.194485 -5.3696394 12.454593 -10.476774 8.135515 5.364513 -2.5940454 12.318013 -6.503881 -0.29626203 -4.2859635 7.5619354 11.762109 3.8884387 5.595312 -5.981959 -2.378195 13.556088 -15.6201 12.350571 3.2283204 -3.840001 11.563303 -0.38233224 2.223177 -13.409056 3.881403 13.709763 7.4117713 5.3875055 4.3776665 13.608796 10.07048 -8.036734 -0.40163454 2.6730254 5.520294 1.9625266 -9.776429 -11.320835 6.4239964 -4.6043963 -2.3109908 -7.7645097 -2.2908683 -9.46822 4.1816187 7.1318884 -1.2730666 5.675872 6.6229935 10.357586 -5.4368205 -4.362806 2.7634215 -7.6654544 -4.5001254 -14.670696 2.1346986 14.807617 3.5978515 -10.493843 -6.2826805 3.35979 9.989971 0.038773626 0.19164082 -4.573194 -4.3898854 -2.3400164 8.204923 -3.4406168 3.994664 -8.057353 5.8043585 -11.475027 -0.4322704 7.664557 0.3017237 -9.71094 4.6472383 2.551625 1.7691324 11.132982 5.781029 3.969254 -8.432506 7.654868 0.48450482 12.561739 -2.7249022 2.3524349 4.6408243 4.151311 4.4574904 5.727441 12.563396 4.9639983 5.1067467 10.086791 -2.0935817 4.463181 7.7519236 0.08346616 -0.51426584 -8.794711 -11.386845 4.7844796 0.45577115 -0.3148598 -2.710733 2.0945756 4.374947 7.780616 -8.976765 -6.8349433 -1.5801879 0.036002886 -13.219107 -2.8772662 2.600414 4.0082088 9.047296 -0.72496414 2.5462713 5.903919 -5.7324657 1.8561572 4.2903395 4.855765 -0.5971711 -6.3484354 -15.864556 -6.786219 0.64451766 -10.00454 3.974159 -9.062981 -4.6179333 -1.9825015 8.672412 -7.458807 -8.373311 2.152511 2.4028656 -3.7769325 1.3075433 1.8385209 11.559943 6.1518116 -5.196158 3.4003475 -1.3841647 -12.30121 1.8731573 -7.446949 1.4539768 -4.838952 -8.327222 3.2360938 -2.1134934 6.3936353 -4.8698177 2.5653286 -2.0645413 -6.1189632 14.408041 10.667476 0.17005724 -2.8925161 4.907999 -4.7775145 -7.4540772 -14.541093 -5.1819954 -2.209179 2.043614 -0.3399889 -6.918531 -16.954052 1.4844352 13.04151 6.7316003 7.4156065 -2.7902763 19.353418 5.824597 -6.9062085 -18.298117 2.9604795 -4.559542 4.1957636 9.405133	Fatsicarpain G is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by hydroxy groups at positions 3 and 23. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as a metabolite, an anti-HBV agent and a plant metabolite. It is a terpene lactone, a diol and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.
70679193	5.543645 9.769616 3.2579176 -14.005622 6.5659413 -11.692783 -4.317634 10.606875 -9.903412 6.5151925 13.790764 -16.487707 2.172921 0.27611765 -1.2844949 -8.974866 -4.5128136 8.138026 -22.11595 1.194232 -12.419928 -11.147137 -3.1678834 -21.882349 -9.56627 15.204939 1.3213626 18.8155 -11.376282 -12.854687 2.0043485 -10.422246 -3.486829 11.5159235 16.220156 13.148121 -8.405115 26.912424 -5.7920575 12.416715 -4.7487407 -16.32881 -3.7709742 -5.213049 -21.536701 1.0122027 -0.40914905 3.7260036 -0.91695035 9.321461 16.007717 4.5628266 13.422193 7.797692 12.259994 -14.55143 3.3721151 -1.362375 -1.5267544 -9.887577 -2.1163573 -21.195646 6.630788 23.091843 9.037634 2.808547 1.806256 -2.796228 6.636331 -6.976358 -0.820269 0.34103486 -11.692396 10.587897 -3.4372158 3.3429217 -8.1254015 10.35261 3.2864318 6.8565574 -12.79223 -2.0657341 0.05417408 12.895469 2.848434 -2.5243382 8.740684 6.325137 24.759907 -9.347188 0.80065554 10.296638 11.696524 -3.9941015 -2.0081365 2.2141519 5.093263 1.0409981 8.925725 15.150146 11.278604 9.508113 -7.8878756 -1.3632947 -16.942997 7.038145 1.0088607 0.1868971 8.622467 19.85659 -13.488179 5.7653303 -18.839432 -3.2009535 6.4523487 2.621273 -4.6145554 7.746674 10.786991 18.336582 23.655333 6.543474 -14.759215 2.2095773 8.253185 -34.289436 18.91234 24.955671 1.0128039 14.063921 22.568403 -13.321668 -9.556789 8.195046 12.86593 -4.430031 9.193574 4.2721953 27.938652 -0.5764142 -12.043534 2.634594 1.9996848 10.456714 23.295664 -29.388918 -6.726942 22.698221 -17.792192 0.9120524 7.1057005 -1.4367464 -18.184193 6.1989384 -10.003301 6.864836 8.214468 21.277853 28.654104 -2.597019 -16.939426 8.092908 -12.610818 -15.434847 16.295845 0.40579316 10.876572 18.192806 -9.128601 13.159189 9.271405 21.707058 -1.5858687 2.0275247 -5.3674793 -3.4072835 30.510462 11.345503 -22.156082 -26.727585 2.8639905 4.5209436 -10.308977 -1.6198323 14.59828 9.287845 -6.3450108 2.5503352 8.749041 17.486996 9.127262 26.411535 -5.092939 -4.8558636 -0.44877264 1.6551049 1.6488636 12.802206 8.46437 2.741528 -12.714501 -2.5348897 6.618675 6.4800124 6.357458 -11.050349 1.7127352 -0.88531435 3.9849446 2.1760738 -7.0353823 -3.441818 6.2413483 -15.505016 -3.113326 1.1248964 -10.848733 0.7448566 18.0604 -6.201997 -6.5937405 10.371415 -9.35792 6.1789 -32.359932 0.64056003 -11.011075 0.047552105 -10.295754 14.6904545 2.4408884 6.214066 -10.930808 -9.920257 5.416035 -1.2572433 20.218285 -0.6565828 -10.043836 0.30103022 -2.2807 -3.6928844 7.822209 -7.823136 9.678499 7.077638 1.7177861 -4.3865147 -6.436202 13.683801 9.593425 2.3891537 1.2802727 5.1337457 1.972971 -5.6226387 10.926962 -12.516566 -12.540827 -8.018074 6.1525397 -10.262804 -2.5204673 -9.099776 14.811542 0.6650549 3.732259 -10.685466 14.60335 -7.1212745 -9.841272 -6.3361664 4.0703783 2.939216 6.291504 20.991598 -5.192249 -7.9102826 12.568099 -8.373802 -7.5974107 -2.2928603 -7.9282866 -1.0963379 17.874811 6.690754 3.2030535 -1.3260906 11.728279 8.890056 17.791836 6.463319 11.924654 -5.313769 7.562307 -14.671556 3.1870308 4.5527596 8.30607 9.826824	N-icosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
2302673	-3.3713422 8.315926 -1.437706 -7.531363 2.56697 -11.948989 -9.472896 5.8425217 -9.73049 3.4941652 7.780581 -5.750898 2.2416291 4.307387 5.618587 -4.3449373 2.332516 1.5058466 -9.912888 5.831829 -8.637211 -1.2440484 0.40106112 -9.175618 2.1822836 -1.6110599 -0.34264088 8.038038 -3.5871487 -8.562688 -3.1430476 -4.141592 3.1999874 2.767818 -3.0543993 7.136657 5.6548424 2.7132359 0.3497699 4.3357306 -5.4871974 4.2280116 3.7499886 -4.710421 -6.151068 -4.64297 10.866602 -4.2933073 -4.147141 4.9578032 11.110514 2.2664163 3.3777614 4.050938 -2.4904184 -3.5126948 -2.5623915 -6.209879 -7.6811066 1.3672249 -0.010481976 0.6947484 1.5669881 1.0916566 -3.5169415 6.0860715 -1.3060253 -0.7554279 -2.1511226 3.6674166 -0.71912956 6.493428 -4.83536 2.8461382 -4.2616377 -0.10886297 -5.1493893 4.6559467 5.197785 10.557801 1.1631676 -4.993196 1.4106749 0.7418456 -2.5647829 -3.0762575 3.1977115 -3.4151971 8.751333 -0.43902624 -1.1896495 -9.70562 -2.2316449 4.1079445 1.5594666 1.0581782 -0.80659807 -1.0036322 -12.872293 0.26765776 -5.234046 -2.3136292 -5.947988 -5.1899176 4.5004115 -0.5822874 0.24013509 -8.06745 2.611366 2.8686633 -4.5810976 -8.946197 -7.66009 -1.9410392 7.6395764 -5.5768175 7.0797477 3.8938684 0.12776726 7.7376037 0.56950825 -3.1821213 -6.030805 -1.5599084 14.035719 -9.435615 6.011164 11.191214 1.978577 0.4727259 10.644628 2.1298268 -10.925811 4.2869434 7.0613174 3.4312847 -7.2748604 -10.761019 0.53636175 5.056536 -1.9768738 -1.5451541 1.067186 6.6868668 15.458087 -9.85501 -0.66643494 1.4142689 -9.927248 2.462483 15.541995 -9.723417 -15.222141 3.6780894 -2.7639313 -1.2679701 3.5064144 -2.0196013 2.1495228 -12.135008 -3.246759 -2.6545887 -6.0948405 -5.235901 7.8167686 -5.1809707 15.7749195 4.666069 -5.372224 -6.1193595 -2.6094148 -3.3078868 8.286728 -0.09410711 6.2911844 -7.747511 8.757659 1.1359587 -13.422931 -5.184993 15.224246 -0.65370375 -7.8310676 1.5953205 6.4707136 3.7325776 -11.266285 4.599243 -3.9699874 1.865942 12.433546 -4.083717 -0.59745556 -5.9607816 -9.077207 -3.795557 6.0648904 2.1822603 -1.2679675 -2.4511428 -0.43127576 -16.722252 2.1852489 4.806431 0.17385392 1.282237 4.383491 -1.552843 10.22539 6.0650315 -0.7407009 10.858349 2.5034044 2.0669508 7.763459 3.0066228 -7.9339457 4.015795 -0.28501606 -4.0806966 4.865687 -9.982703 -10.8323 -5.084483 -10.9344225 3.5672915 9.481706 -1.9381938 -0.6977222 -2.5968218 1.694365 13.144423 0.80083257 -3.7294354 -3.3664513 0.9218954 -4.1767993 0.58085346 2.8467042 -0.6615907 1.9319999 -5.3678617 -5.083248 -0.6799247 -1.7993859 -5.1705112 4.7905955 -0.7663243 -9.160911 5.8547544 4.3903255 11.129131 6.5512543 -1.7513639 -8.753956 1.0465705 8.203258 -4.097015 2.0165758 -9.379528 -1.9322844 -4.383701 -7.825208 4.863972 -8.652783 -2.3185363 -3.6141658 3.767394 2.7117474 5.54028 2.5511994 -2.469065 3.5608375 12.672321 15.443878 -8.386595 3.7576606 9.593282 -0.9183971 0.2934785 -11.227593 -10.565215 -6.5998025 12.041614 6.275077 -2.5123103 8.066637 -1.6003089 6.543871 -2.8096669 5.9510527 1.697701 8.395613 -4.1830034 2.274899 -5.8291187 2.7551217 0.52515304 1.6961833 6.4354653	N-benzoyl-D-phenylalanine 2-naphthylamide is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a D-phenylalanine derivative. It is an enantiomer of a N-benzoyl-L-phenylalanine 2-naphthylamide.
3081970	4.9333854 20.695745 3.8351865 -5.7151484 5.279362 -25.488564 -2.2627058 13.766883 6.7464995 11.743346 14.1907 -13.615058 -1.4288778 9.58878 5.804824 -6.7669373 7.312078 -2.2126212 -33.178894 15.682907 -19.899868 -17.717266 -19.13946 -14.819615 -16.839092 5.4525976 4.2708464 16.892586 -6.4679093 -13.748606 0.40346885 0.54997 3.1324658 16.049536 19.162508 7.786521 3.9924142 16.546698 0.089995846 2.665262 -12.212004 2.700729 -5.597057 -7.5704265 -17.946825 -0.08335175 7.832705 0.719821 -1.9669832 10.190474 19.734608 -0.8408829 10.633379 10.349504 17.981623 -3.7619789 3.4254985 0.21359459 -8.156277 -13.044611 4.2294836 -11.496043 12.351935 16.186937 -6.748343 -0.92129475 6.732736 2.6498039 4.1636453 4.551171 0.19416381 8.96089 -21.09712 8.155204 -0.7103603 2.4051754 -18.493412 8.592469 5.505445 7.3879337 -7.9769535 -8.932139 -1.126536 8.860372 1.9611315 -3.9657652 12.170858 6.4215956 15.71716 -9.657304 -5.2469273 -3.6336386 5.81097 4.6820054 -6.0782137 1.0609497 14.235574 -2.122462 4.3983445 2.0404162 9.683341 7.974275 -11.43912 -2.2907987 1.0538002 -4.2073946 -0.14873053 0.65873903 5.799953 20.65329 -17.157877 -6.4347415 -11.084835 -2.3555946 13.890797 -3.484833 -3.23906 2.273445 12.580184 12.28242 14.966117 -0.72262657 -25.326385 -0.25920767 10.710353 -19.388577 28.445704 14.589073 -4.48865 19.273718 11.994745 2.4654024 -18.512947 18.970266 26.382187 0.17931476 6.633522 0.14447236 26.505758 16.267208 -1.4219087 -5.781589 3.7254531 16.052988 26.793507 -21.82948 -6.752365 24.798815 -22.43001 4.052404 15.599458 0.011010289 -23.911234 4.43875 -6.3115554 5.2082863 19.689356 19.663702 22.158428 -12.566913 -12.957181 0.6083028 -21.653503 -9.344034 6.673887 -11.28128 31.242685 10.543255 -15.1416645 -3.3684223 5.4806085 11.370191 12.727891 -6.5643687 1.0104847 -6.70126 23.722073 10.490559 -1.5380099 -3.6467032 1.0155228 -3.1816366 -6.9787855 -0.91064197 14.623511 1.475799 -1.4782149 -4.017553 2.7601776 -2.2486224 15.683545 10.519083 4.4584265 -5.9445543 -4.1220827 7.502647 3.3799577 -4.134684 -3.3768368 -2.55604 -7.097443 -9.465954 12.412084 16.062042 2.3473964 4.170456 2.765317 -3.1833136 12.400147 13.321431 6.3955035 3.7868042 -0.9250624 5.5277977 0.9987532 13.393081 -5.6652136 9.126929 11.915503 -0.92258036 -3.5330098 -9.890251 -7.0356274 8.277729 -15.515514 -10.832758 -5.726584 2.9377298 1.609472 -1.7199684 0.186952 13.126372 -7.1559935 -4.4255004 0.0216268 1.5686182 16.00384 -3.7522051 -3.5095234 -5.8185496 5.7859707 1.2894269 -1.1778945 -4.9131 12.3676405 -2.778319 0.17226599 -8.950133 -3.7577798 -2.1701825 14.172639 8.16279 5.0005 1.1486049 -3.169007 8.32579 3.5375648 -19.829863 -4.008703 -0.6262484 -3.4156747 -8.444812 -4.774189 -1.5365653 5.503543 -3.6173434 9.4175625 3.5050244 8.727542 -6.818175 1.3863864 5.8489876 11.4417305 -2.8126 23.358334 4.7172966 -2.7340293 -13.157086 -0.9350199 2.3741305 2.1421402 -6.4758544 -7.413414 1.9688556 12.405785 -11.00871 -0.83991474 -5.5029283 8.917432 -5.983997 14.221946 -5.290906 15.640009 -7.80658 0.8651339 -17.787863 -4.105882 7.9256935 6.8610926 6.554638	Lactoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid. It derives from a rac-lactic acid. It is a conjugate acid of a lactoyl-CoA(4-).
132282128	9.3193655 21.726427 7.727353 -9.335042 6.0621614 -29.042154 -5.6531067 16.043404 8.063906 15.505556 18.57466 -13.848045 -3.7457268 10.618929 7.4551926 -10.153543 8.255025 -1.5690113 -39.83807 15.485236 -23.43925 -23.985262 -21.433846 -19.550919 -21.33755 9.257007 5.1005664 22.4726 -8.696667 -17.31185 -0.47899914 -3.2077622 2.426593 18.493357 27.423008 9.290548 2.4564214 23.457703 -1.46521 4.820236 -17.09351 -1.067992 -3.355283 -7.838949 -17.814142 1.2415212 8.087433 0.34720483 -4.1395583 13.146921 25.378447 -2.995511 17.168783 9.383484 22.62658 -5.993734 1.2364342 1.5837042 -9.705819 -12.198578 6.260864 -13.595778 8.361067 17.440002 -3.34443 -1.5350605 8.836507 2.9594383 6.6149974 -3.3989413 1.1711466 8.786653 -23.963554 9.725131 -2.1909626 0.78373224 -24.81869 12.667649 7.0276256 8.147946 -14.065779 -13.075356 -1.6356866 9.481716 4.7006755 -4.3849974 13.829897 8.294252 20.408354 -11.313988 -4.326578 0.18767445 7.8897977 2.7746692 -9.642292 -1.3632618 16.911396 -2.4718056 6.5448365 2.8534052 13.569365 8.262473 -14.27051 -2.4095583 0.02956365 0.25727236 -0.11065057 -3.9967706 8.213912 24.99599 -22.103191 -3.3272495 -11.806388 -3.4335217 20.9508 -3.1450653 -5.5016093 2.6756363 18.364803 16.026428 24.109287 -2.2827237 -27.24759 -2.0867372 14.9169235 -33.842873 34.393166 19.45024 -7.526216 24.095827 13.808038 -1.6126434 -22.996593 23.686392 31.369658 3.014672 11.143536 -0.70775735 31.406881 20.685406 -3.3434474 -5.7171626 4.2922387 17.987928 33.037212 -26.341156 -8.28102 33.819424 -27.217482 2.8433774 17.071955 3.4487734 -25.251236 1.9554745 -6.636529 6.840157 22.81894 24.383535 29.85971 -13.317983 -21.198654 3.857652 -22.992832 -11.728662 11.713914 -12.249068 34.309956 17.116365 -22.678993 -0.16971458 10.250293 17.49337 11.625421 -7.4205213 0.025251567 -7.278193 29.094217 13.831302 -1.3620471 -7.378421 -0.68490785 0.1891119 -11.716161 -2.9134028 12.723153 -0.011861205 -3.288344 -5.7688556 4.3038487 0.68319404 16.858072 17.197428 3.2095246 -2.3471768 -6.2318487 7.7690606 4.3044977 -2.7507136 -0.62086123 0.45805323 -9.50592 -10.141105 13.921739 21.946365 4.810824 2.0956917 1.9048244 -3.861271 12.577145 14.685126 2.1481776 1.8338187 -1.9540057 -0.3489752 -1.7848469 13.040375 -4.045688 5.9605117 13.817006 -2.2728145 -3.1621938 -6.766572 -10.471398 10.178294 -20.43534 -12.376943 -8.200631 0.028395467 2.154586 -0.4063636 -0.6997402 14.070768 -4.5622673 -6.978269 0.37315714 1.6243387 23.757797 -5.6143484 -6.857779 -7.9490094 6.028113 -1.3515574 -1.6439353 -7.751463 15.6423435 1.0612335 3.6266809 -7.3413916 -4.1675973 -0.37007725 16.355934 8.423576 4.6333714 2.2175617 -0.39049804 9.675908 7.667184 -25.05975 -7.512343 -4.0344963 -3.803464 -9.995253 -3.5521507 -4.5102057 8.212025 -5.250912 8.761206 3.690795 13.784143 -7.0805283 -1.4477352 5.7534614 15.054237 -1.1470745 26.021355 10.824973 -0.9150588 -15.892143 2.8826754 4.309105 1.4102086 -8.048849 -9.023411 0.49906367 16.104929 -11.026496 -2.730375 -9.997571 12.6915865 -2.1993678 17.200666 -1.4886987 20.849226 -6.896773 5.7369766 -21.543507 -2.9638295 8.108663 7.828243 9.80227	Oscr#13-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#13-CoA; major species at pH 7.3. It is a conjugate base of an oscr#13-CoA.
71807	-3.384745 2.6333451 -5.2803116 -2.7843387 -1.0932556 -8.806887 -4.5160027 -0.8847722 -1.3504007 1.1223559 6.1074815 -7.2865925 -1.4871416 3.0200999 0.07708896 -0.7907853 4.074277 -1.0874484 -10.752445 6.2972627 -5.0688353 -8.143253 -0.91898906 -4.059292 -1.468568 0.75158656 0.07172641 5.9942036 -1.4023054 -7.6345906 -0.77914464 -3.395359 4.612911 9.81843 3.4463155 6.870123 -1.3623081 0.71819574 -1.9393418 2.5453792 -5.0158076 3.2522433 3.8683848 -3.7042594 -4.7299953 -2.3519156 6.1240306 -3.5804694 -1.9510082 2.9808664 6.550377 0.5712571 6.3792424 3.394176 2.0939748 5.056832 -2.2843614 0.05295609 -3.8754272 -2.875178 2.8216984 -2.305925 1.7801337 7.4286985 -6.45991 1.9172542 4.901028 5.6020694 -2.1661026 2.0040157 -0.66646224 7.27419 -7.2501483 -3.5739586 -2.8122272 -4.8688025 -5.9141564 4.8620834 7.188717 9.484643 -1.295847 -6.1621227 -1.6076947 4.381611 1.8160237 -1.9296925 1.1520284 2.8289092 10.322051 -1.4849699 -3.7493124 -4.1601753 -0.96790326 7.590739 -2.8637438 6.3959985 0.7730216 2.7514188 -6.2836246 -0.733315 4.672696 -6.6918216 -7.7551146 -2.9919887 5.6108727 -0.5421341 -3.5841694 -4.277357 -2.7536445 6.8948402 -3.6930912 -4.983119 -6.905307 -4.224209 4.825575 -3.83662 5.413096 3.7184098 -0.17435414 4.882381 2.3832116 -4.873084 -4.725747 -1.2336583 7.7883186 -7.692561 10.5464115 4.104455 -0.88308847 4.199433 4.4248857 0.9746015 -10.543642 9.328613 10.241363 1.0082281 -0.103913054 -0.70490146 7.7719817 4.430638 -2.0326376 -1.4044309 -0.6732108 0.9506387 11.546877 -9.630429 -5.3797812 8.535076 -6.328824 -1.3559759 5.0516663 -3.6614478 -7.9914455 2.18908 2.1482735 -1.8892077 9.105524 1.6123158 2.868009 -8.708092 -5.595155 -1.45192 -9.568769 -1.767658 0.0071083605 -5.5880666 18.919617 7.6741633 -7.5475483 -4.8737392 -1.0865046 3.4799232 9.527215 0.4668281 0.2527942 -6.5577865 7.4362946 5.046337 -6.1617837 -0.7606679 2.7812517 0.6980388 -6.090147 -2.8802693 4.2944436 -0.8803992 -6.471294 4.4419284 0.92709845 -0.66148096 11.546617 0.86034167 3.4095209 -3.0727441 -2.0339835 -1.2946802 5.425786 -0.86570174 -1.0613228 -1.1690319 -0.030050725 -7.250941 3.675623 6.5260324 0.31872866 0.89059484 2.7514129 -1.6709446 4.856644 0.97757196 1.7230945 3.0782704 3.0182667 2.1918576 4.8694386 3.7566216 -5.2110796 0.41725355 -1.1301897 -0.5936228 5.702998 -7.395518 -6.1234818 -1.5538973 -7.9560404 -2.3464928 2.578616 -2.8884578 -2.962383 1.0243137 4.810808 7.946438 -0.91035014 -1.7234238 -1.1391771 1.6971205 0.79244393 -1.0248353 -3.2369957 -0.66436756 0.265156 -4.1119003 -2.251498 1.6168245 -2.170294 -3.0831223 3.9175065 1.1440825 -6.159076 -1.5316304 5.1875434 6.07697 -1.7454302 -1.2526388 -4.845664 2.8556774 5.8777857 -1.7777243 2.365469 -4.287596 -1.9508584 -3.5633419 -5.70589 2.1365147 -4.36508 -3.14594 0.8688557 4.2481556 5.2837024 1.3495955 2.0407333 -4.0046067 1.6224575 7.834093 9.701029 -4.2531238 -0.12250522 3.4718654 -4.8091097 -1.3608804 -9.56071 -3.7373805 -2.9836771 6.159338 3.7269669 -0.71569264 0.945398 3.0514581 4.8552556 -0.9058713 7.3104644 -2.7246706 7.593781 -4.5217867 0.73042333 -9.00957 0.77412295 4.084476 2.9745924 4.5938334	Clometocillin is a penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a dichlorobenzene.
23104037	0.86981404 2.4172132 -2.4097538 -1.992603 0.49720043 -4.3089695 -4.0690494 1.7216871 -3.6332383 4.1729755 2.1776721 -5.3458695 0.40891486 -2.8463461 -1.646973 -3.1795952 0.9962837 -1.1309234 -5.5069017 1.0403101 -2.2186825 -0.7464323 -1.9548941 -3.6685884 -0.27397776 1.5967792 0.15460116 2.991051 -2.8752608 -3.9939048 -1.7251825 -1.2004075 0.11431326 3.203511 1.5632759 -0.4749935 -3.2339194 2.7517278 1.2467638 4.016805 -3.0499225 -0.5807046 -1.1294278 0.40305427 -4.696052 -0.49027288 -1.2001319 -0.6930619 -2.6961384 1.3118163 1.7552458 0.45661104 1.3996582 2.381036 1.6201812 -0.23428506 -0.45273566 -1.7968806 -1.9219661 -1.7661551 1.6851567 -2.2470787 1.3138932 1.6048198 -0.5850092 1.5378292 2.1259463 1.2216465 -0.09901585 0.4793219 2.8984811 2.0159898 -4.784816 -0.3848406 -2.3417954 -1.7875944 -1.1416783 -0.42445898 0.74237186 3.865905 -2.3114853 -3.643847 -4.442812 3.3701375 0.807686 -0.9953623 -0.23017061 2.7651024 2.2011948 -0.28258142 -1.0413721 2.4708405 -1.696763 1.3452067 -1.762394 -0.4901355 -0.12142892 -2.404636 0.3562999 1.5444971 2.2848163 0.8643061 -2.5434256 -1.0754054 -0.40339684 -0.57515824 1.8339227 -0.9962552 0.18429391 2.1507816 -2.2533169 1.6191978 -3.112744 0.8295971 2.4333756 -1.4534701 2.5923135 -0.4426673 0.5139542 2.3728456 2.3256943 -1.4951559 -1.855918 -0.25083977 -0.71698076 -2.3820128 3.0615005 4.4032774 1.804879 1.2189646 4.458923 -1.9084978 -0.45931846 2.3805811 0.6494537 -2.037432 -0.11653658 0.49022517 5.608031 0.20022058 -0.9215751 -1.3488781 1.2909622 2.245922 4.465176 -3.5385113 -1.8296182 4.4846506 -3.7000258 0.52321696 1.6038007 0.66675156 -0.86516196 -0.847396 -0.104659304 0.62361217 3.3973696 3.2196522 3.953969 -0.54584026 -4.874899 0.13375056 -0.66550803 -2.4482481 2.6989067 -2.71988 4.053715 2.04992 -1.5765686 0.33506224 -1.1995114 1.562367 0.9376145 0.80623686 0.7564316 -1.5970131 3.7360375 2.1327822 -2.6078877 -5.4482226 2.515838 -0.5649924 -2.4111404 -1.093945 2.748609 1.227452 -1.733327 -0.86018825 2.3967533 3.2076633 5.6504984 4.269055 0.08184628 0.22452655 -4.8932133 1.8766874 1.8896108 1.8617558 1.8733596 -1.1783605 -3.8996642 -3.0410938 0.76610076 2.9196422 -0.2121008 -1.72531 1.3707831 2.1432767 2.057577 1.9188204 -1.6527381 1.3803217 1.0719354 -2.4239676 2.2185247 0.09437858 -2.3871927 -1.6824855 2.3214045 0.6072601 0.0022858717 -0.8490963 -1.6690102 2.330671 -5.7009234 1.2199196 -0.93264 -2.2052844 -4.293229 1.4812366 -1.4988532 0.054465596 -3.509484 -0.78865933 0.6595509 2.901033 3.6749687 -1.4007801 0.8851052 -0.5443356 1.9770468 0.07382316 -0.4256577 0.14196432 0.10488662 -1.9154205 1.7814796 0.6263059 0.6807865 2.4739933 3.733113 -0.81069857 -2.110811 2.672748 0.5211632 2.8639784 2.2539783 -3.7931883 -0.46983334 -2.0233076 2.124777 -3.1520896 -0.10826448 -1.6141821 1.596734 0.7631708 -0.19901067 2.034359 2.2510314 -0.74717015 -4.3916063 0.769865 3.681064 2.018714 -0.04107611 1.2592227 0.65581346 -0.0185896 -0.27443248 -0.14423966 -1.3030069 -2.6867719 -0.43543005 -2.9752488 3.0254638 -1.0857645 1.5813295 -0.80253464 0.36687824 -1.0981532 4.2378335 -0.7916411 1.340153 -0.27254963 0.7981253 -2.9917333 1.3093554 1.4303334 2.7844207 2.772155	4-guanidinobutanoate is a monocarboxylic acid anion that is the conjugate base of 4-guanidinobutanoic acid. It has a role as a fungal metabolite. It is a conjugate base of a 4-guanidinobutanoic acid.
71297545	-10.452572 22.6795 13.438038 -2.7217665 2.557234 -65.822044 8.1745615 -1.061399 39.589157 15.334801 -0.39801404 -16.127947 -30.728613 18.233444 17.065912 -10.456459 17.327297 -30.157272 -77.71246 37.66125 -19.14965 -50.685333 -38.169468 -17.400023 -29.02938 6.8112917 10.391301 20.842987 4.7778516 -21.077269 8.315462 -7.1423063 10.271856 29.585014 54.94844 1.3581004 -17.312607 34.848915 9.231726 0.9559604 -35.462 14.953731 -6.0935936 3.8573885 -10.80314 -0.2165961 -3.1786525 24.452765 -4.138324 70.23067 24.878632 -10.688026 34.19164 7.143825 51.95281 -0.4466235 -12.464981 33.34406 -12.595453 -8.454364 15.692221 -24.160105 4.4964585 18.051636 -21.768526 0.9215245 16.305796 12.495449 -1.7313113 -24.360779 2.8835986 15.60405 -36.372715 14.172112 -0.9894557 -22.029505 -58.341244 36.57438 -2.4327602 8.160119 -33.243664 -24.611822 -19.07259 10.23803 19.868189 -8.791819 29.976057 9.725393 27.994827 -11.007828 -4.744993 0.44842863 -0.7959074 14.197877 -7.206942 -16.290363 29.853067 9.048641 -0.22654782 -12.230247 33.001053 -2.3486392 -46.535885 -2.4700902 28.715668 12.986444 -5.526376 3.3483922 6.061652 18.949955 -25.215986 20.507572 11.237097 -6.165002 48.5965 -31.8056 -14.323682 18.647778 34.08454 27.664373 30.885973 11.640749 -37.775993 -12.27895 24.021011 -65.36251 55.631382 27.638727 -40.412476 28.091385 0.816254 15.623861 -43.38037 57.344265 70.168015 14.57741 16.227793 -11.673177 54.59403 45.993538 -27.212124 -1.2436259 11.880967 16.354885 74.5315 -28.461813 -25.189426 55.702362 -42.43097 7.005943 28.442179 14.253498 -32.644634 14.291563 1.0645635 18.51262 61.398144 34.75505 67.54964 -14.273844 -63.239277 2.1806035 -31.020231 -2.5157282 20.581823 -9.563092 92.53113 26.765614 -38.581566 0.4685729 26.6426 37.23685 28.751606 -7.667211 -10.990018 0.5684409 46.651867 44.702415 -11.442019 -8.480536 -34.806103 8.000057 -32.66598 1.8465822 4.1727114 -11.3600235 8.766481 -26.678326 12.255634 -2.6298492 23.077612 17.537 8.900658 22.091297 2.7373927 24.444382 6.431017 3.587489 7.6504617 8.533934 1.263998 -6.482741 18.105362 45.66143 17.111807 -3.938823 -6.5100946 2.1418505 -2.1093912 26.675072 6.494317 -9.594231 -24.572208 -13.350117 -16.815296 29.031395 -8.892921 -0.31930748 17.0779 -19.06344 -7.200121 -0.27892932 -4.250485 32.230656 -14.586073 -30.896544 -32.494884 12.251492 13.727179 18.611328 -1.0047472 8.445263 7.5483294 3.5294495 -6.8933907 5.9008055 35.378708 -3.3112068 -47.275967 -20.904528 -9.012107 -3.0066588 -0.34763023 -10.356106 27.528852 7.6010547 5.755908 -24.043657 -9.693235 -6.0205073 11.926285 11.462345 -20.484087 18.393106 20.244976 27.44253 0.7137703 -48.923878 -21.091265 11.663753 -22.310204 -23.012535 8.390033 -5.5436597 7.219142 -14.229553 23.183607 20.61219 35.000717 -8.925134 3.6354876 2.1606548 5.778718 4.3060026 50.967262 46.450264 -6.427149 -22.869423 25.557919 22.669954 0.26518923 -8.384312 8.619951 1.560672 33.52631 -30.579576 -18.774422 -12.075599 40.642628 10.805142 19.827335 -21.001972 58.349915 -5.702776 15.629138 -51.481857 -9.517351 -11.954223 28.892818 13.607482	Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are connected branches consisting of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl via (1->3) and (1->6) linkages respectively. It is an amino sugar, an amino oligosaccharide and a glucosamine oligosaccharide.
11736507	3.0191884 2.6016846 -1.8542548 -2.220978 -3.5685534 -2.4543498 -4.055824 -0.25389683 0.76080096 6.90725 2.6940656 -2.060753 0.049226105 8.665824 2.594492 1.0871607 6.765375 -2.4421763 -5.020855 4.4413996 -3.5630198 -6.812152 -7.537066 -1.9936715 -5.395613 1.0172955 0.87461233 9.640159 -0.08891663 -3.829941 -0.07513528 0.8406049 -1.7057061 2.8324559 7.063963 -1.0003387 -0.96537876 4.600344 -3.2553318 -0.6782137 -3.4342513 2.788095 8.618406 0.123049125 -0.08916864 -3.3094654 1.2421091 -2.1327434 -1.285815 3.87686 4.596916 -4.70246 3.857832 -1.0267608 3.1584008 4.1861143 -1.0433099 4.349839 -1.0008601 0.31794176 3.4848986 -2.3747811 -2.7847056 8.393 -2.4829786 -0.88810384 0.4004331 1.478301 2.111701 -2.1478105 -1.150026 4.161832 -4.8720045 -0.29880226 1.9758687 -2.9573286 -4.4990892 5.394118 2.2698379 3.036177 -4.6106596 -1.0929288 0.9282076 4.7929463 2.3497484 -4.4653635 2.7840621 -3.7815428 7.814921 -2.3857663 0.3187908 0.53416884 -0.62249476 2.8427057 -2.1598763 1.7619945 0.050925538 -0.6111467 -2.5104766 -2.5027056 2.9476123 -6.017445 -5.2953715 -0.6897918 3.453863 2.5552778 -4.90228 -5.4585834 -2.1054435 5.6561203 -4.3679748 0.452849 0.58799356 0.35456437 3.2182076 -4.5628324 0.68882036 -0.43688998 4.080579 4.252593 1.4268553 1.8120376 -1.4228436 -1.1134506 4.633732 -8.438424 6.272268 1.5515492 -3.3701339 4.576235 2.6640887 0.89893836 -8.20352 3.2244477 6.866716 2.0027068 1.8021587 2.041378 6.542823 5.2910767 -4.248214 0.22300231 0.34655404 3.452139 2.183822 -4.96571 -2.9740448 3.1804626 -5.0084333 1.8303897 -2.4665916 -1.0570267 -4.433557 1.9468732 3.1019254 -1.4977852 3.6230516 4.656098 4.3497987 -2.9879892 -4.9140615 1.5578502 -3.3671668 -2.4844494 -6.2162995 -0.99007624 4.4514456 2.9950051 -4.3581567 -0.6900599 0.23151481 2.562328 0.25962064 1.7937337 -1.3077737 -1.9152247 1.1070862 5.0079293 -0.14264573 2.1436532 -0.34695333 2.8965182 -3.5878417 -1.320063 3.3012116 -1.8160911 -5.447652 0.43327725 1.1386793 0.9810828 5.146669 4.0483274 2.643013 -2.6078713 1.5416788 1.153938 4.272115 -0.22694543 2.3164222 3.01887 1.4820495 -1.0052333 3.9962487 4.725114 2.002924 1.5520034 1.8531826 -1.4110112 1.0694973 3.6210315 1.1527817 0.62295187 -3.3916337 -3.6907995 1.4946965 2.1353774 0.12275248 -1.4124476 0.27549595 0.16690132 2.9740953 -0.9606073 -1.6154376 0.92065686 -2.191719 -3.9914253 -2.546426 1.5908812 0.22666606 2.988537 0.27298793 0.228217 4.2514267 -3.8150606 1.8753784 2.4856608 1.6444167 -0.14847466 -1.6734864 -5.755027 -2.1095328 -0.3758613 -2.0797813 0.0443801 -3.716379 -1.0142608 0.062592894 2.0733604 -1.3502477 -4.5905876 1.4727929 2.7769082 -0.72070074 1.6526192 1.2313988 3.8058777 4.004206 -4.1692276 1.091269 0.83125824 -5.380574 0.56478375 -4.6213427 -2.3646462 -5.3157763 -2.1156907 1.943534 -0.832841 3.105386 -0.8020794 -2.549127 -0.38457868 -1.6705618 4.7283354 3.5897684 -4.0865927 -0.86076856 0.4114582 -1.1632649 -3.6924486 -7.902914 -1.9660246 -1.6838388 1.4018894 -0.2989546 -6.1973643 -6.1755357 -0.43446124 5.4057045 2.5337095 1.2160617 -1.5239276 7.7543674 2.0253904 -2.5619817 -7.052305 1.6797794 -1.5425382 0.61273056 4.2894597	10alpha-hydroperoxy-guaia-1,11-diene is a guaiane sesquiterpenoid that is guaia-1,11-diene substituted by a alpha-hydroperoxy group at position 10. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a peroxol and a guaiane sesquiterpenoid.
6568	0.08889687 0.878026 -0.018535659 -1.0080377 -1.0193167 -0.8608104 -1.2807951 -0.21060696 -1.3237648 0.33246285 1.4616565 -2.4129891 0.14934447 0.9113771 -0.36631912 -0.17929643 -0.4068324 -0.97315115 -2.4657023 0.41169775 -1.595783 -1.4050943 0.161771 -1.4222693 -0.9556178 -0.18901415 -0.0004701726 1.9085526 -0.7286268 -1.3361307 0.8477615 -1.50439 -1.6511014 1.3647941 1.9707155 1.1248624 -0.9425119 1.174823 -0.58136725 0.7113984 -0.5169816 -0.7502716 -0.5557786 -0.966367 -1.1951936 -0.44840282 0.21783093 0.36541516 0.7453266 2.113853 1.2694945 0.39281496 0.6228348 0.8925934 -0.022137448 0.011636406 1.2356275 0.25158262 -0.5590031 -1.2418127 -0.54998064 -2.5381236 1.2414978 2.9035592 0.38718167 -0.12279918 1.4108663 0.21739048 -0.46773404 0.13383585 -0.43751115 0.9821557 -1.7013237 -0.24240053 -0.45932776 -0.11438881 -0.5638283 1.3546549 0.4947493 0.8580296 -0.79390454 0.697234 -0.2637275 1.5425916 0.7941553 -1.4402997 0.68711305 -0.23515175 2.8228946 -0.6357914 -0.28848928 -0.15809861 -0.08998429 -0.3386157 0.17863536 1.7954684 -0.07171453 1.1704262 -0.13265228 0.3520429 0.7654471 -0.7023481 -0.971563 -0.47447276 -0.09792627 0.08742111 -0.6447409 1.112557 -0.85638833 0.66877514 -0.8698632 -1.667143 -1.6944051 -0.6353917 0.07139592 0.11677718 -0.47190788 1.5908778 0.68705475 1.1235095 0.7829901 0.66216683 -0.82677084 0.54896307 0.39303607 -1.440488 1.5416443 1.7480222 -0.44692448 0.29021472 2.3272948 -0.348995 -1.9178976 0.90362895 1.0059495 -0.4910922 -0.08157417 0.6437611 2.2797396 0.28856075 -1.3302102 -0.12288986 -1.6404969 0.5792308 1.3205602 -2.4729276 -0.37870017 0.60174376 -0.6473318 0.49261242 -0.7756729 -0.53965235 -2.8119192 1.3606477 0.23576751 -0.6451997 0.6265718 1.4473957 1.4351271 -1.010668 -1.1387495 0.27668756 -0.46958983 -1.6950662 0.6581769 0.12613334 1.6249726 1.0837314 -0.6004858 0.36896008 -0.17658001 2.602448 -0.17226852 0.39007443 -1.370339 -0.18099673 1.790144 1.9166738 -1.4561737 -2.527147 -0.084777735 0.15443188 -1.3373876 0.41477805 1.3586695 0.13147569 -0.9574211 0.7348909 0.7543411 1.5060456 0.18367088 2.0148664 -0.12391594 -0.41337788 1.1295345 -0.33505023 1.0721717 0.6925909 0.32328194 0.37165612 0.5240208 0.23781826 0.64633256 1.1427643 -0.038809072 -0.19863479 0.26128352 -0.40016407 0.4370119 0.3956762 0.43885133 -0.55401397 0.18974912 -0.2237072 -0.00971958 0.7641656 -0.35421646 -0.21471015 0.27008882 -0.45185953 -0.6044437 0.01331078 -0.305142 1.1286051 -2.5227926 0.33377266 -0.70959765 0.6299934 -0.92600185 0.816151 0.61641467 0.7131685 -0.1761221 -1.0951726 1.6515085 -0.39672723 0.9479742 -0.15788798 -0.68523496 -0.8027452 -1.0477989 1.0156327 1.5805728 -0.11645916 1.3323134 0.36813566 -0.43773967 -0.4047392 -1.1498199 -0.03637857 0.87954426 0.31650242 -0.30695432 0.5439486 0.04132028 -0.8718848 0.74464196 0.297269 -0.39353657 0.37392598 0.74484485 -0.16620272 -0.80422294 -0.3991816 0.8886421 1.0615782 1.1156962 -0.46440572 1.5544057 -0.12732163 0.94440323 -1.634422 -0.80818975 -0.31708425 1.4323714 0.4955753 0.35300976 0.23824988 1.0205562 -0.6706282 -1.282317 0.5525557 0.029257812 1.6649523 1.9362633 0.4918144 -0.40871358 0.004660219 1.0809542 0.53602165 1.5744553 0.6955145 1.7631248 -2.0940146 -0.5876554 -2.4259977 -0.752441 0.3557343 -0.40259266 0.8974609	Butan-2-ol is a secondary alcohol that is butane substituted by a hydroxy group at position 2. It derives from a hydride of a butane.
11966252	-0.4725445 2.810298 -0.7418141 -1.5807136 -4.1382327 -4.17697 -0.5865542 0.6267869 -2.450852 0.78172493 3.1667304 -2.396647 1.8559943 -2.6629891 -0.6801028 -1.2409883 1.3523254 -0.81669945 -5.840616 2.903244 -3.0594485 -3.6379771 -0.3313462 -4.8183565 -3.0872757 0.25279197 1.0526192 3.961646 -0.51550984 -4.01435 -2.7806878 -2.3704813 3.0389159 5.016334 1.9996077 3.6845791 0.76431674 2.2371 3.0037658 4.634541 -2.9491465 -0.10433033 0.678912 -2.1752114 -3.4579234 0.7265141 0.6826295 -1.3922207 -2.9829757 0.4510035 4.1079082 1.1125572 1.2637789 2.9871047 3.0018666 3.641093 -1.1039737 -0.40259627 -0.067655586 -1.5725403 0.22737789 -1.6591158 1.1987679 4.153818 -4.125179 3.7354014 3.4937425 1.1537585 2.176268 0.65459275 2.744144 5.9029665 -3.3980012 -1.3431314 -2.6216326 -1.683507 -2.303009 0.8092852 1.6736158 3.4912703 -2.4668481 -2.7370765 -0.5333501 2.8861697 2.6572683 -4.534239 -3.0568802 1.8786414 3.1323884 1.2366409 -0.0010167435 -1.4869572 0.5752354 3.649392 -2.2378223 1.9755287 0.9642151 -2.463451 -3.797761 -0.77292585 4.1257305 -1.0674617 -3.1769974 -3.6570873 -0.7818419 -0.4482873 -2.4080873 1.0862877 -1.3366376 2.8169315 0.31550986 -2.2104573 -2.7609253 -1.3414679 -1.3958902 -0.0012544468 0.1501064 3.434365 0.591321 2.133119 -0.20987321 -1.8850669 -1.2869294 -1.8031695 -0.43358898 -2.2960691 4.969532 4.1809754 -1.3371207 0.20548877 2.7901149 -0.8416026 -5.895537 4.3267503 4.3562536 1.1827619 -0.3371332 -0.5518898 7.212822 -0.44917637 0.6876298 1.0064454 -0.0717978 3.0322392 4.7781568 -7.2547317 -3.3630419 3.0612645 0.25775918 0.08602689 -0.77397424 -1.6467593 -2.306516 1.0122775 2.4936512 0.76807547 5.1789737 1.353164 1.1766851 -1.2749629 -4.478339 0.8890153 0.3031314 -1.6476755 -1.2723424 -4.546375 7.8897943 3.75558 -4.3412204 0.29207897 -2.0359616 1.9796915 2.4779286 0.46295536 0.80225414 -2.0591326 4.9246564 1.4772422 -2.125046 -3.2607398 3.0201569 -1.8331248 -5.3582406 0.69488573 1.967233 2.2883751 -5.580897 1.1749467 1.007301 0.42421636 4.902867 3.6574519 3.4163473 -2.1963284 -0.47591886 0.43356907 5.6814303 -0.48528665 0.70484316 -0.5597371 -2.8546753 0.20528337 1.0735279 3.068465 -1.0107927 -1.5027357 2.383734 -0.5078494 2.566762 1.7111657 -0.5011281 1.7967212 2.289402 -1.4274783 6.309246 -0.81690764 -4.0170097 -1.660775 3.52241 2.3772442 1.6071451 1.6458488 -3.7804112 2.2908137 -4.6878767 1.6210909 -1.2457981 0.8495155 -1.1745394 1.806113 2.451626 3.4894953 -2.1191032 -0.25731733 1.1701835 0.70981294 0.8159347 -0.6201043 -3.8933153 0.088140756 -0.2253714 -0.05018507 -1.5681691 1.6121192 -1.4458914 -3.9166367 0.5265793 0.33318752 -5.3945312 -1.6770973 3.3196561 0.8635225 -0.02575472 1.3440523 -1.1973554 -0.75847244 2.836056 -0.118305646 1.1914982 -1.2912616 -0.14370592 -2.9087229 0.066280685 -0.83942556 -1.5263994 -0.48103717 2.7886367 -0.25191835 2.1086974 -2.7123392 -1.2804999 0.065877065 2.5489204 3.8007972 3.2067368 -0.92777705 -1.6086135 0.73799086 -2.5143783 -0.8936107 -4.489486 0.7906216 0.40031555 0.07849634 0.78907776 0.012696378 -0.39954832 0.45374435 0.08238217 0.4431985 5.4188905 -0.88174736 0.88639164 -3.1657896 0.96308136 -1.346619 1.3777568 1.3608146 3.394822 1.1547444	2,5-dichloro-4-oxohex-2-enedioic acid is an alpha,omega-dicarboxylic acid that is hexanedioic acid containing a double bond between positions 2 and 3, an oxo group at position 4, and two chlorine atoms (at positions 2 and 5). It is an oxo dicarboxylic acid, an alpha,omega-dicarboxylic acid and an organochlorine compound. It derives from a 4-oxohex-2-enedioic acid. It is a conjugate acid of a 2,5-dichloro-4-oxohex-2-enedioate(2-).
439460	-0.5749649 1.4248366 -1.0234015 -2.2722602 1.8997395 -4.703298 -0.66035867 1.3942646 -2.674114 0.9117185 3.153881 -6.3871403 0.47837046 3.4859076 -0.48726758 -2.0565293 -2.9060555 -0.8371886 -8.831239 2.4684737 -2.6921768 -5.7476435 -1.494686 -3.1188924 -2.901876 3.8567631 -0.34033507 3.7416067 -1.579129 -5.5537095 -0.122589335 -2.9259498 0.066198185 2.9798036 3.1563451 4.24729 -2.4876192 6.356189 -0.10233101 4.266982 -2.4774013 -1.4740894 -2.454695 -0.7603792 -5.913847 2.1313715 1.1493232 0.1876347 -0.77977324 1.586339 3.2962692 -0.3207087 2.3058164 -0.029151708 3.9042158 -1.3446777 1.582744 1.0045319 -0.5603653 -3.4323857 -0.18943769 -5.015836 4.183704 4.93156 -1.7563838 2.7106571 2.022527 0.75418735 -0.45847046 -1.815279 0.63647664 2.5339592 -3.2849274 1.430033 -0.35089785 0.9668114 -3.731574 1.410707 0.79107887 4.4054575 -3.1065187 -0.78355765 -0.32166648 3.6267803 1.3876318 -2.9942856 2.084743 2.0371394 4.9750733 0.6404344 -2.2978063 -0.6075405 1.8098773 0.37276208 -0.78041005 3.5864484 1.2380741 0.9053819 -1.0795425 1.9684144 2.4952486 0.9603214 -0.7439347 -1.5643612 -3.306682 -0.54339087 -2.0169728 -0.32254517 1.319537 3.399338 -3.275908 -1.6910431 -5.428743 -1.0539588 3.310671 2.4417639 0.6374192 3.3014657 1.9736323 3.702391 3.349292 0.39309314 -4.0618525 0.704338 -0.15047413 -7.8268714 5.8442373 7.657457 -1.7875668 1.6667905 4.227744 -1.0584749 -2.893424 1.0209764 3.3837867 0.61840886 0.013525084 0.17270723 8.539344 -0.8650242 -2.8010883 1.426394 1.5310421 2.229506 7.203276 -6.0151706 -0.7714572 3.853192 -2.8473966 0.40832815 1.6609523 -1.2833896 -7.6947045 2.1811476 -0.9741687 2.8293428 2.3778903 3.622006 5.8498707 -0.66898376 -2.32116 3.5595503 -1.9092425 -3.9487998 2.878787 -2.083672 3.6991403 4.4027357 0.21502185 2.5619602 2.1330094 6.2136726 1.6044167 2.037711 -0.35954568 0.37314492 10.28609 3.3114657 -5.478162 -6.5743604 1.6912739 -0.59677476 -4.82266 -3.3317394 4.8569965 1.9971983 -4.3358235 1.0098684 1.919518 3.0191774 6.0338874 5.926194 0.27709007 -3.413427 0.6025777 0.72555757 0.27035373 3.2533278 1.3954297 -0.7770182 -2.3148634 0.19184032 0.9501626 -0.8512845 2.9288812 -0.75168043 0.99343395 -0.8195746 3.175751 0.92247814 0.5118636 0.26249802 -0.45538682 -0.28507495 -0.3843108 2.023542 -2.3171914 1.9994818 4.600352 -1.8056118 -1.086632 2.178097 -2.0449638 0.91995424 -6.563345 -1.5498788 -4.07471 0.71281445 -1.2078999 3.0668693 2.8821375 3.3319106 -2.72968 -2.365643 3.1208441 -0.2558937 2.8629436 -0.45191061 -3.2563913 -1.189136 -1.6315248 0.32537395 1.3226944 -0.67470026 2.086938 -0.5802337 -1.8881415 -0.45559996 -1.6814704 1.1262423 1.7823011 3.941686 0.21856922 3.0488577 -0.71148264 -0.19642244 2.3912764 -1.6800045 -1.0217798 -0.9002983 1.8487352 -3.159824 -0.94977295 -1.9557351 3.7601032 1.6085972 3.2523098 -1.8686407 3.6845005 -1.5970572 -1.8160819 -0.3818467 1.0932155 2.2990415 3.997798 2.3164732 -0.6339746 -0.85111964 0.41976145 -3.1850636 -1.8199785 -1.1619607 -0.048412427 1.3411305 3.7715802 0.03380162 1.5861561 0.90870017 1.9214386 0.19911018 5.611862 0.3738567 3.566885 -3.9145846 0.3804375 -5.9235077 -1.9727174 3.2766943 2.9559474 2.4716141	3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine is the 3-hydroxy derivative of N(6),N(6),N(6)-trimethyl-L-lysine It has a role as a human metabolite and a mouse metabolite. It is a quaternary ammonium ion and a N(6),N(6),N(6)-trimethyl-L-lysine. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.
964	-0.3983402 2.1420805 0.5923625 -1.1205401 -1.915897 -3.4398057 0.15202367 0.82161677 -0.6525048 1.7790331 0.37141564 -1.8088403 -0.111408785 -1.3202424 -0.36909226 -0.8511615 1.0868349 0.049558558 -3.0598156 1.4658027 -0.7107775 -2.9804602 -1.0460128 -2.7521343 -1.1754581 0.37254947 1.4440817 1.9791386 -1.1076651 -2.3292534 -1.1740992 -1.2211721 0.6550583 1.9781821 1.3147904 2.4932423 -0.50688887 2.2414038 0.72207165 3.2381215 -1.6139636 1.0056992 0.49417225 -0.31274205 -1.7693284 1.1383585 0.0902839 1.0669382 -1.0833503 1.5382707 2.1269383 0.6506212 0.4380033 1.188871 1.4719335 0.6047939 0.070212215 0.17625535 0.23532528 -0.8595835 0.2959718 -1.6781404 0.6484367 1.1292368 -2.2113652 1.2939056 1.3014855 0.3013032 0.5120426 0.72392905 1.6024598 2.3221848 -1.860008 -0.039312296 -0.72882026 -1.3242257 -1.7912625 0.26987922 -0.0904694 0.8021928 -1.6519662 -2.4508932 -0.49766284 0.97906995 1.6943034 -1.5165546 0.0134932175 1.1479365 0.9134273 0.10051407 0.04914216 0.06255208 0.54561543 1.8891543 -0.25914294 0.41374296 1.1078392 -1.1213377 -1.6222026 -0.8497541 1.391368 -0.35190874 -2.3021543 -1.8843486 -0.67088675 -0.6935843 -1.7159339 0.60534203 0.1446502 1.775636 0.29520696 -0.7673867 -1.3327752 -0.60553634 1.3584462 -0.8215781 0.5910594 1.8669766 0.49689865 1.713289 -0.09502966 0.15061511 -1.5868027 -0.73406625 -0.48705137 -0.7341765 2.3776653 2.519118 -0.82299125 1.1300474 1.1919193 0.96811664 -3.0708833 1.6520501 2.780274 0.95465136 0.31825078 0.2370905 5.0047283 0.9717544 -0.8491633 -0.046432313 -0.5704813 2.1366642 3.408422 -3.9066515 -1.6263939 1.8699436 -0.5068063 1.2126833 0.48005033 -0.22116265 -2.352515 -0.086704224 0.93595475 1.1241214 4.012636 1.6117831 2.4748006 -0.46854997 -3.5235667 0.6922066 -0.48762915 -1.6080064 -0.199146 -2.0315888 4.3803015 1.4466951 -2.4729488 0.36715147 0.0764879 1.4259361 1.9681646 -0.3399798 -0.22075866 -0.17927557 3.325651 3.1908245 -1.1423086 -1.8768578 0.95113873 -1.46047 -2.9206724 0.94081414 0.7816875 0.16847534 -1.5257056 0.30952388 0.39046782 0.072780415 2.0765657 1.984251 1.7080073 -0.5296959 -1.1150578 1.144167 2.698866 0.8646011 0.3184566 -0.35068658 -2.4396582 -0.3769845 0.5448405 2.336792 -0.44579598 -0.74979067 1.6262243 0.4156176 1.7852104 2.1648505 1.1818659 0.7250259 0.38357157 -1.000775 2.502969 -0.4603622 -2.1540198 -0.7124869 2.7384846 -0.10031593 -0.27025783 2.0888731 -1.9371493 1.9264464 -2.6525674 0.41342095 -0.6602529 2.2372298 -1.1242027 0.7248242 0.4660012 1.1296875 -1.8772087 -0.5664744 0.04617708 0.03649886 1.0122746 -0.73303944 -2.10274 -1.1742183 0.20876704 0.48336947 -0.89092416 0.09861466 0.75569797 -2.41124 -0.7836361 0.27353197 -1.5372776 0.0034041665 2.7327602 0.689446 -0.9364332 0.80817574 -0.08390818 -0.43351397 1.1802837 -1.2344098 0.0941643 -0.64373744 -0.68249905 -3.315878 -0.010214582 -0.9081203 -0.45052993 0.19296877 1.6474552 0.047404144 0.7949318 -2.0935287 -1.0032861 1.4488313 0.71870875 1.5261968 1.9635494 0.9023881 -1.4155021 -1.4628392 -0.9829656 0.06709075 -1.4605569 0.9252628 0.80027306 -1.1087639 0.7099948 -1.1937349 0.18603662 0.55369186 1.2110906 0.5253201 2.8102753 -1.0676666 1.6792085 -0.70397514 -0.18925096 -1.9963374 0.5928877 -0.34429723 2.922572 1.8084046	3-hydroxypyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group. It is an intermediate involved in the glycine and serine metabolism. It has a role as a human metabolite and an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and a primary alpha-hydroxy ketone. It derives from a pyruvic acid. It is a conjugate acid of a 3-hydroxypyruvate.
70679136	1.8263001 11.000254 4.609269 -13.810802 2.363208 -19.95451 -3.8062773 8.837096 -3.8940423 5.85426 8.423193 -19.61482 -4.160381 -0.75992656 -1.6370121 -6.715979 -3.1257765 2.146707 -26.589926 4.8817086 -15.595647 -14.575207 -5.697675 -24.239204 -9.714335 14.040443 3.7485745 15.500793 -8.932429 -12.510704 4.061636 -9.272914 -1.8132344 14.595919 19.225113 11.167579 -11.059525 24.821651 -6.1095233 13.111498 -9.463625 -14.005827 -3.0169644 -3.1991704 -18.394197 -0.6766079 -4.2858353 9.561202 -1.47048 22.254965 14.917777 5.630246 12.684016 8.742576 15.43442 -10.083072 4.37574 3.8872266 -0.6931303 -6.61787 -2.8458169 -23.042383 7.2099547 23.087639 5.740007 1.1766685 3.1936376 0.07497144 1.1895086 -6.104757 -0.32414788 2.5057914 -12.671181 10.971293 -5.3122935 -1.6653216 -9.499344 13.417615 1.7048588 5.8488026 -16.484379 -6.3125014 -1.0921432 12.730141 7.264396 -5.1290684 12.227782 7.6294174 25.155325 -9.602334 2.551118 6.606166 7.003397 -1.348344 2.3347483 -0.07898572 3.855865 2.953319 5.025512 12.557779 13.412054 8.300906 -14.055201 -3.7067528 -7.037178 7.0781846 -1.41729 7.9787474 5.017269 15.870308 -11.886485 6.995579 -11.762218 -3.2930288 9.716035 -7.719509 -5.2358813 9.857612 14.697247 19.96194 21.960712 9.982639 -19.182184 -1.2578903 7.498389 -30.46273 18.837824 23.73893 -5.152124 11.400084 20.489296 -7.1237373 -12.806168 13.643881 20.59866 -4.1331835 7.1049685 2.7590766 30.007698 1.7943176 -15.928194 0.49678472 3.1779642 11.293509 28.270947 -28.90705 -10.966352 22.54131 -18.53644 2.7851503 9.062591 0.32920647 -16.552628 8.813724 -7.0601764 7.3431373 17.20255 20.919767 30.591303 -3.1796925 -22.301014 3.7847807 -12.243468 -14.616319 14.132049 1.7699816 24.348223 14.945011 -10.214648 11.384151 7.3079047 21.946537 0.99303234 -1.6938059 -6.8275313 -2.3692956 29.109612 17.738853 -24.678146 -27.419352 -2.024402 2.4547803 -13.1841135 4.6271205 13.370988 6.118971 -0.75565755 -2.0520496 12.009612 16.740494 8.159794 23.301786 -4.5773325 -0.927704 0.19581869 5.6441493 1.8176562 12.4866295 8.661442 1.9505017 -9.393626 -0.7162208 8.646294 11.664869 6.1558456 -13.372655 -0.24963573 1.4820732 1.9521866 4.4560184 -1.6199173 -4.3923235 2.7663498 -14.400047 -4.149467 4.9591885 -13.563293 -0.60785025 16.38426 -9.935066 -6.778745 7.517524 -6.837167 11.152742 -31.063585 -1.3679086 -13.030098 3.05728 -11.023687 16.97478 0.21989389 4.8756814 -9.2511015 -5.8928037 3.2772508 -2.056143 21.755676 1.3571811 -13.10092 -1.2195698 -3.653545 -5.339149 6.044105 -5.524907 13.608378 7.6386743 2.0169227 -8.435724 -8.242567 11.053128 11.894986 1.4188558 -3.8447304 9.69929 4.09039 -1.7830575 9.840191 -17.83432 -13.026363 -1.6185806 0.8252495 -11.487538 -0.30004108 -6.277681 9.849837 -0.665141 6.048731 -6.8682623 17.595436 -7.6840873 -6.1261168 -7.21424 -1.7242395 3.352077 12.562113 23.806732 -6.3444147 -9.032557 13.853588 -3.563791 -8.460749 -2.6056595 -3.9151423 -1.2426901 22.295492 2.5377128 -2.806988 -1.1007552 16.859837 10.893208 15.8305 2.141196 20.040308 -5.8002067 4.837353 -20.95668 5.670515 -1.8980082 11.143527 10.384827	N-(2-hydroxyicosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
6537198	-5.0649047 4.8959737 0.2192061 1.3066967 2.331355 -15.854336 -2.3404076 0.4915967 3.0230951 4.9234567 1.5327187 -7.1638145 -2.598672 9.130356 8.0513525 -3.1418142 3.6209652 -3.293417 -19.37934 10.391319 -7.300729 -7.5132194 -5.0063553 -7.685723 -3.3626397 -0.031921953 -0.3074091 7.479579 -5.3500314 -5.868425 -4.396198 -1.3784217 3.1852431 6.966282 7.7063923 4.0736065 -3.620969 8.636923 -0.17887159 1.3555646 -5.7009883 1.8109169 1.7770921 3.945353 -5.274624 -2.3052943 6.326207 0.69947124 -2.3108797 13.180155 6.366343 1.0112978 9.880206 3.4881892 6.0129204 -0.4998784 -6.865168 1.2646718 -4.106272 -2.4231238 1.2174941 -5.4750953 -0.06355253 3.741107 -6.774493 2.0072987 -1.6516131 1.7500869 -1.8750093 -1.3402269 1.8172016 3.796948 -4.3934603 0.94219804 -1.5165029 -4.7207336 -12.489749 8.869794 2.8383243 8.367073 -0.13797936 -4.7616267 -1.2562029 4.1855574 -1.2783864 -0.7639507 4.5030885 1.2024841 6.293702 -1.641146 -1.0673269 -1.9855369 -2.182578 3.6597893 1.4677552 -2.1324902 5.3403926 -0.30350935 -5.0467525 -1.1800903 -1.6374092 0.70819676 -11.2038355 -0.7829109 8.096466 0.9335653 1.2133343 -2.2183743 2.599451 3.775869 -7.167738 -0.4498961 -1.2943875 -3.554953 8.726009 -6.59554 3.2568078 3.558568 4.601861 10.760901 7.0407014 0.6486234 -9.837461 -4.6316376 9.128663 -11.763818 11.254306 5.358426 -3.8097947 7.4385223 6.160797 0.3438194 -7.7885857 10.256341 11.974578 1.6213009 1.8190917 -7.3063927 7.2476177 10.353783 -9.090823 0.952172 2.5455663 4.5277877 20.88177 -4.4787498 -5.588629 7.6537404 -10.570594 3.532798 10.569889 -2.8162324 -9.784744 1.1351298 -0.4049533 3.5546656 10.152246 3.2026901 11.336041 -6.3527594 -9.723464 1.7258143 -7.378864 -1.6952173 5.449208 -4.4533587 18.50379 5.282292 -5.43987 -2.363459 3.103787 5.769309 8.222492 -1.9372711 0.51402676 0.48374227 10.331817 8.055137 -3.770966 -3.5974846 1.9119118 3.1571703 -5.248119 -1.5121588 4.9393973 -0.63087773 -3.1291604 -2.6353698 1.9605787 -0.42401856 10.917005 3.416571 2.1235836 2.6217256 -4.6282525 3.2274442 4.1170025 1.1444702 -0.14411889 -2.2942207 -0.82574755 -11.572965 7.3803563 7.1725454 2.9037757 1.2590216 -0.6790508 -1.4714726 5.7577386 6.9534655 -1.8757393 4.769994 -2.5915837 -1.2996988 2.6045368 6.302352 -4.1226797 1.901126 0.69172955 -7.4762936 -2.6448722 -5.000916 -3.279107 3.1347923 -9.060704 -5.207989 -1.4441643 0.5638952 4.678784 0.8721472 2.6620603 7.0506725 3.4011264 1.5874591 -3.913309 -0.74775845 6.088726 -0.27783075 -7.9734664 -3.397092 0.92681754 -7.002345 -1.7615621 -1.6557212 2.3107173 -0.1399624 5.25138 -6.23303 -3.9012847 2.145279 2.4582891 7.0701427 -1.1320832 1.6160336 -1.6052712 4.0238466 3.4892688 -12.891534 -2.9229298 -2.1282177 -2.4790485 -5.8425684 -3.3665721 0.08707013 -4.722338 -4.899489 3.920858 4.815519 5.1927066 3.9331732 0.5542655 -2.4944513 0.73390704 12.063035 15.142852 2.3708818 3.4547849 -0.9574133 3.8007467 -2.4076211 -5.728328 -7.363927 -5.1911683 5.1125956 10.51916 -9.221582 3.2195134 -1.6278343 12.218691 2.946042 7.9949136 -3.04092 13.334877 -3.0326402 2.8044822 -6.7118545 0.09102033 0.18722838 8.474529 3.8227875	Indolylmethylglucosinolate is a glucosinolate that is the conjugate base of indolylmethylglucosinolic acid. It is a conjugate base of an indolylmethylglucosinolic acid.
121232639	4.068968 11.206598 6.377914 -14.837798 4.7137523 -17.112976 -5.238341 10.352733 -6.4724035 8.280768 10.735449 -17.966417 -1.2202837 -3.1230557 -1.1644846 -8.773127 -0.9541818 7.423132 -27.081617 2.8918245 -12.871314 -13.362961 -3.974244 -27.41502 -8.888499 16.86328 2.7271535 17.38405 -10.454199 -13.297151 3.3662715 -10.222624 -0.7729447 15.000141 20.889637 12.1037245 -11.913222 30.200382 -4.1805444 14.087296 -8.681444 -18.087914 -2.1707232 -3.114766 -19.92267 0.54263 -5.5101233 9.689085 -2.0849001 21.685196 16.12281 6.969817 15.746349 10.432548 15.337056 -13.779814 2.3056092 2.3011205 0.5413246 -7.1870103 -2.0865984 -24.127726 3.770494 26.24168 9.825436 0.8851985 0.2996893 -1.501024 4.815183 -8.231309 -0.13145143 -1.9637774 -11.938857 13.017291 -4.2709966 -0.73591495 -7.973746 15.950387 1.8255622 3.4807708 -17.118574 -6.3282905 -0.016624063 15.585982 6.425635 -2.0987966 10.983148 6.905545 26.63504 -13.314449 5.0803475 11.457375 11.305577 -2.1829767 1.8491654 -3.4914606 5.207555 2.0632882 9.582289 14.088532 13.776638 9.714301 -15.094543 -1.691992 -11.757595 11.451666 2.2938 5.557354 8.014126 18.824411 -12.551475 12.55885 -14.025207 -5.040988 8.739536 -6.417777 -6.7042937 10.44533 16.38451 22.08202 26.757996 9.229027 -17.467201 -2.063083 10.431735 -36.358124 19.463121 25.017292 -4.0266857 15.895444 22.000015 -11.543006 -11.4826765 14.175186 21.961645 -4.625981 10.392387 3.5932415 31.738651 3.3867903 -16.362799 2.353145 4.3673153 11.342454 30.05621 -31.986748 -13.071475 26.978413 -21.84946 3.1552138 9.735049 0.73200464 -16.81225 8.117557 -10.595668 9.387617 17.632719 23.59219 36.235287 -3.6191342 -26.510975 5.205849 -14.022584 -15.254138 18.018778 2.2723677 22.416075 20.265713 -12.018333 14.701242 10.48283 21.75523 0.1734379 -0.22218736 -6.2578497 -0.64721864 31.766327 15.389536 -26.208935 -26.668184 -2.217904 4.0006948 -13.007435 3.9346278 15.416861 7.7166357 -1.5182296 -3.1296425 12.0238695 17.55105 7.151655 26.608969 -5.7754393 0.36396998 -0.09519306 6.8852544 2.1581774 14.299223 11.528207 3.6143262 -11.508296 -1.5770892 9.196079 11.244167 5.7225294 -16.39141 -0.4630705 0.6230851 0.20926546 3.6699414 -6.7382503 -2.400073 7.2433586 -19.75388 -1.67379 1.9663582 -14.336446 -3.4429474 18.713972 -10.972653 -7.6499963 11.572177 -9.631509 12.682469 -36.289986 0.6737988 -14.55406 0.89859587 -11.228896 16.85292 0.24047695 3.6922092 -9.736849 -7.6991963 1.1517248 0.37264603 26.164434 1.0868113 -14.447575 -0.90204346 -3.6257868 -7.9842963 6.181868 -5.9658923 11.203993 9.15737 4.352511 -8.657195 -8.783188 15.91504 13.422376 -0.38058716 -4.248069 7.703353 6.3944807 -3.5189428 12.84245 -20.408281 -16.904976 -6.973901 0.90700465 -13.542525 -0.90666366 -8.183396 11.597378 -2.1330962 5.5372157 -10.5027895 19.643272 -7.4748874 -10.210593 -7.209985 1.2584828 4.4344063 7.9390736 28.540133 -8.462328 -10.089703 17.553036 -5.692581 -9.769125 -2.0767243 -4.893934 -4.2431116 22.372593 5.602468 -0.12227173 -3.2423122 18.335453 13.604851 17.604473 2.6139884 19.518312 -1.5203607 8.9604025 -19.033281 9.924154 -1.6142884 11.322914 11.302914	Beta-D-galactosyl-(1<->1')-N-[(15Z)-tetracosenoyl]sphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
50909829	-3.379764 8.810475 2.7037888 -4.5639606 0.5344305 -25.958065 -3.8618605 1.8905979 8.173229 3.400661 7.2818255 -12.563281 -6.453214 17.649872 12.626945 -1.3792713 8.92277 -5.649439 -30.23421 14.047759 -9.046792 -17.667238 -5.557297 -12.02315 -4.2814918 2.7126603 1.0698522 12.511488 -1.4376752 -4.764661 0.15163377 -1.8385406 7.837243 10.548194 13.134908 3.4961753 -2.9037452 9.140144 3.3227348 -1.4929811 -11.83425 3.3575227 -2.328223 -6.6105566 2.0153782 -0.87451214 8.05628 -0.07821822 1.0371928 24.28168 12.312856 -1.662153 10.283653 5.064471 10.172636 4.1544785 -11.009856 3.17296 -5.855997 -1.7069997 -1.2828246 -8.89759 -3.0520034 5.0167017 -4.908925 -2.1020124 4.0721645 5.171471 -3.4479153 -1.8762047 6.3208585 3.3110738 -7.528294 3.808006 -4.053125 -10.652479 -20.884893 19.866232 8.477977 9.2863455 -4.2823896 -12.0104065 -4.2115006 1.1950101 5.456591 -3.213811 5.414291 -0.09432848 15.339537 -6.850148 -1.5197371 -9.581348 -2.4475422 1.708481 1.3793786 -2.5053072 8.3796215 3.3518622 -6.5760584 -2.136034 8.982421 -10.158601 -19.117767 -3.217658 13.490251 4.3866315 -2.196777 -3.3396332 4.7250733 -0.8090855 -10.982051 2.8597274 1.3450445 -2.2163959 21.255293 -12.998636 -1.3193194 1.9085623 11.6862 13.775891 13.469402 1.4702374 -15.349479 -6.694418 13.129487 -22.339018 15.882331 13.573972 -15.842043 6.3352275 1.1052729 3.7141776 -17.418846 9.274365 28.794302 11.896 2.6469061 -8.995039 16.348091 17.72284 -10.249822 -2.599585 1.2163887 8.353152 28.808517 -13.778679 -7.077218 11.323414 -15.162453 3.4108093 17.311266 -0.309954 -21.725399 4.152666 -4.4239697 9.983318 21.01646 7.2437253 11.906464 -12.282047 -16.57948 2.2076824 -6.256306 -4.0891542 14.112987 -6.2944164 33.490223 9.241468 -8.720441 -5.4829464 5.207684 10.570749 13.816889 -4.839835 0.89786816 0.6711043 13.413522 9.312657 -6.136317 3.106931 -3.4294958 -0.98853695 -19.00435 -4.3545804 5.0843134 -6.1799355 -3.4039025 -3.62841 0.99860615 1.7851986 11.325864 3.4856935 3.2699823 7.022212 -9.245147 4.921315 6.451634 -2.052232 -1.2419502 -2.4362214 3.5449553 -10.291395 7.862121 12.591363 2.4100602 -1.6336973 -4.126265 -0.026743634 5.6878004 9.25118 -0.9106059 5.3041334 -6.7977567 -2.945737 1.3974897 6.3320823 -3.4074025 4.6313457 2.960382 -9.140027 0.72843874 -11.096392 -6.252557 5.1712136 -8.808635 -10.072366 0.91904056 -1.7238784 5.1333704 -3.2398612 4.775264 12.630329 5.7185006 -0.53241944 -6.5981126 -0.064582914 5.9416685 1.3233098 -9.56382 -6.993891 -1.2466837 -8.921779 -6.90785 -0.58963156 9.525711 -0.16311042 3.777496 -5.5756135 -4.062976 0.25329578 3.4190817 9.673779 -2.3452137 7.2526417 1.4461005 7.098144 3.147464 -18.906425 -2.8143873 -3.0519245 -6.0530915 -9.874992 -2.4091513 4.529563 -8.016135 -2.6620452 4.5686965 4.399156 7.760086 4.8359203 4.34461 -2.05083 0.5627423 14.73993 21.284561 8.614039 4.84414 0.73615587 7.490326 4.351683 -7.266094 -10.861447 -3.603558 5.3972964 14.1388445 -12.591656 -0.01812815 -4.883374 16.666433 4.580926 4.389305 -3.0467207 19.746708 -3.179542 5.6554904 -15.279998 1.7017683 -8.001024 10.27712 5.6477003	Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine is an oxonium betaine that is the conjugate base of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is a conjugate acid of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-).
129011035	-3.5419388 8.525355 2.049007 -1.0027783 0.95807517 -23.90294 -1.6125897 0.6833037 9.001132 3.6793036 3.6418009 -7.840108 -8.415644 11.222105 8.275771 -4.06731 4.1020684 -6.380363 -25.600414 13.921951 -8.86532 -12.57988 -7.576644 -8.8643 -7.900577 0.37657857 -0.030444294 9.073474 -2.4180768 -4.0233784 0.530246 -0.055985693 4.323841 10.925203 13.429322 3.3068037 -4.152103 10.115255 1.4887271 -1.1208596 -10.199 6.018577 -0.45131427 -0.45589375 -2.7920527 -3.1115074 3.6869264 1.4658498 -1.853349 19.377155 8.834759 -1.1080596 10.581842 3.4199157 10.587067 3.0221264 -7.161257 5.422874 -6.1174827 -2.6758277 2.8780792 -6.2723894 -2.3427522 5.8308434 -7.470433 0.3294774 3.2652524 2.9802794 0.32292756 -3.6776597 1.6913433 3.8587596 -6.5601053 4.8707566 -1.3886127 -8.514722 -18.43915 14.876148 3.2502828 8.000069 -4.7853336 -9.536602 -3.574667 2.6410263 4.1676 -3.5959358 3.1675887 2.170154 10.254474 -3.910465 -1.6491579 -4.3600554 -2.7595 4.2899804 0.724335 -4.7803836 9.48575 0.8200083 -2.1467729 -2.5876083 3.6578984 -2.6730583 -14.350934 -0.46403104 9.62694 5.5240684 -2.474568 -5.048174 2.150081 4.408144 -10.02563 2.8161745 1.9807835 -3.4657996 14.187452 -8.698156 -1.1516261 6.0481057 8.3191395 9.934879 9.791232 2.8811 -11.977738 -6.7765694 9.8372345 -19.144703 16.639227 7.605459 -11.70406 6.6752486 1.7211709 2.1199262 -11.234023 14.134703 20.114407 6.706329 5.7663903 -4.6920614 12.454601 12.896506 -9.539659 -0.57869315 2.37769 3.4370089 25.031923 -9.38886 -8.104511 13.232419 -10.813039 3.2975092 13.215147 -1.2266328 -9.081868 1.182605 -1.0116665 7.7284527 17.150953 6.1858954 16.589865 -6.631435 -16.338058 1.0224532 -8.665924 0.8671803 7.5915537 -4.0926933 29.451653 8.118323 -12.003991 -2.896192 9.47699 9.409976 9.875174 -2.4355764 -0.96374035 -0.030546144 13.428783 11.390235 -5.6821375 -1.0306089 -5.983356 4.976429 -12.780359 -0.77646095 3.841951 -1.8639662 -0.6476068 -5.723892 2.2832525 -0.7063539 9.264887 3.9053094 4.7126584 6.091371 -2.0245814 3.0016682 5.794806 0.34717667 0.5481336 0.4178598 -0.34378004 -6.8650827 7.8435135 13.822517 5.52029 1.2031322 -3.1327543 2.0365086 3.199558 10.371274 -1.359089 -0.23666775 -7.1681957 -2.8628905 0.1322304 7.6175447 -3.1298213 0.0264031 3.1667233 -7.2253556 -2.0514495 -6.3559623 -5.5114803 6.850114 -5.765248 -9.8523 -4.091491 4.2912245 5.549579 2.7790465 1.8660326 9.682854 3.0996008 0.44258904 -3.4802036 1.1405287 9.357704 -0.38422397 -13.020397 -5.62296 -3.0157409 -3.8127742 -1.8509294 -0.28613532 4.6943254 0.32931656 5.2372217 -7.3710656 -4.6807494 -1.9261262 2.1054285 5.750345 -3.0650833 3.9027438 2.2183688 7.379069 1.38066 -15.196651 -4.2119966 1.3035936 -7.374589 -6.52599 0.9121369 1.8689718 -2.2078164 -6.214266 3.8768394 5.137842 6.57059 1.7496151 1.7036288 -1.6023142 1.0576557 6.926141 18.902086 9.087283 0.7258046 -4.522241 7.40541 3.3473325 -4.3153543 -7.3856225 -1.7757323 4.99111 11.878968 -10.165196 -0.5521641 -4.589426 14.084207 3.1451378 6.7371774 -5.9723005 19.410362 -3.4269257 3.6985903 -13.562039 -2.341322 -5.0166745 9.589654 5.834464	Beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-).
4205	0.5621549 6.4868107 -3.3046947 -2.053655 -0.4085356 -4.957172 -9.300667 2.5392146 -3.28369 2.3801355 4.077198 -5.7664223 -1.629504 9.326609 2.201029 0.277794 4.612608 2.3937075 -4.4992995 4.7056417 -5.521471 2.792566 -4.9462934 -5.6303005 -0.5879277 -0.5696363 -1.7371829 8.494166 -2.4460893 -2.4240098 0.9869837 -0.17376873 2.4672673 3.4122796 1.2629646 0.98887765 3.9041877 1.2977626 -1.8154854 -2.228229 -2.8128238 1.2226195 3.9315486 -1.3585243 -1.6696928 -3.4617355 5.918167 -5.262619 0.9697628 0.02053402 4.267765 -2.0054111 2.4460201 0.1510147 -4.257007 -0.01850599 -2.4795122 -2.4224596 -5.544881 -1.1952518 1.0764103 -0.035390854 -2.214832 3.9451604 -0.8009963 0.21116959 -3.1357915 0.90960103 -1.9955069 2.9373574 -1.4353592 2.4449131 -1.1443611 -1.3349279 0.5656868 -1.6583226 -3.042995 7.6510634 6.8182 6.1526194 0.7715711 -3.0870135 1.445704 4.172349 -1.2745166 -3.9187517 3.2985604 -4.402719 9.398759 -5.5637374 -1.2893311 -5.907136 -1.6841683 -0.21291955 -2.7989957 4.6357417 -4.6818066 0.2127089 -4.837756 0.5127902 -2.5583987 -5.948717 -5.7378135 -1.1171412 4.7457776 1.9435114 -0.2216422 -4.4633265 -1.4500545 3.6380801 -1.1972358 -3.1895275 -1.9777575 -3.5768566 10.321581 -6.477814 1.9782116 2.9297664 4.557521 4.678789 -0.09131979 -0.42906183 -4.8266354 1.8962039 8.101127 -6.3845096 6.806202 4.8585477 0.7181101 3.063342 3.205707 0.4138295 -8.960649 3.0894816 7.9575114 3.0852823 1.0811816 -2.5130348 0.42585707 5.1490893 -1.8599411 -0.1832394 2.5563633 4.4431353 6.1301446 -2.3800282 -3.802814 3.5948322 -5.5731487 2.3608825 6.6692 -4.584037 -8.875273 0.20529304 -2.3818383 -1.8056637 2.4529054 0.20681606 2.0578716 -5.9221234 -1.9809055 -1.0207727 -8.670734 -2.385742 0.09835942 -5.0834537 9.618052 3.2301607 -1.6685346 -4.372067 -2.8646147 -2.9673789 6.9275413 -1.8744932 2.6916034 -2.6970193 -0.8854449 2.389608 -5.4422593 2.3034215 6.0386605 0.7486673 -3.3037176 -1.8661207 5.3310823 -2.147855 -2.9453812 2.7388504 -3.121053 1.8993622 8.191128 -3.3885577 0.59697044 -2.234918 -5.275844 -0.672694 0.9208641 -1.7460849 0.38689762 1.4639809 7.079308 -6.9022164 1.8447605 1.1646053 2.603612 4.4204206 2.243833 -2.9989974 3.8817542 4.155868 0.84213793 4.6693077 1.8603084 3.9386034 4.671999 2.5545764 1.3431942 -1.0426991 -5.4988127 -1.4417759 6.0977497 -11.987997 -4.1319237 -5.833732 -5.6093698 -2.4222565 4.1459703 -4.8702602 0.4096512 -2.149911 -0.018134266 4.6162825 3.589915 -1.0433717 0.40059337 1.7287364 -2.370766 1.4019486 0.99194056 -1.0504879 -0.9167875 -9.347271 -6.784564 0.75087154 -2.9087727 -2.6841514 3.382249 1.6005416 -4.8942776 -0.17066437 4.9277854 6.861356 5.8274946 -1.3596545 -4.0941586 1.3572501 4.717139 -6.387003 -0.12152299 -5.7664704 -3.2858534 -1.0948011 -6.242723 3.161893 -8.547964 -2.110023 -3.9768784 0.5737225 1.6697346 5.9697437 1.0526053 -2.569131 0.22045967 8.326052 10.460953 -6.3729706 1.6396186 1.9545757 -5.726657 -3.3298066 -8.969941 -5.2119575 -6.025751 4.5707183 2.3530607 -4.656377 2.071039 -1.0972395 3.3113413 -1.6793865 1.0736699 -0.022841543 8.68559 -2.9045415 1.2012804 -5.682797 0.9968383 -0.48723948 0.12913677 3.8691432	Mirtazapine is a benzazepine and a tetracyclic antidepressant. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, a histamine antagonist, an anxiolytic drug, a H1-receptor antagonist and a oneirogen.
22873440	2.8662999 13.949465 -0.16471645 1.0107498 2.780445 -16.691105 2.2731166 9.270926 10.032377 4.65012 5.117691 -7.3007307 -2.9265175 12.107683 1.8760626 -3.733816 6.323894 -0.48291278 -20.605618 11.124534 -9.503425 -11.175617 -12.866873 -5.7775126 -10.500346 0.18537273 -0.9271426 10.956801 -3.484857 -7.222537 -1.7243664 0.5300217 3.6297286 7.04769 14.572478 2.5615163 2.8301907 9.005017 -1.6192977 -3.5463707 -5.4766917 5.8045416 -2.126783 -6.185589 -10.535081 0.4089106 4.088733 1.1187125 0.40866864 4.68916 13.75239 -4.126726 6.324668 6.2482185 11.158304 -4.8716364 -3.6928346 -2.4244156 -7.7536173 -5.3213954 2.1967306 -4.575886 5.672736 10.357731 -4.5901713 2.5059304 2.1870687 1.4012794 7.0656133 -1.2106009 3.8685274 6.8543077 -13.162468 6.307433 0.020427227 -0.81550026 -14.86796 9.988739 2.6443787 3.8009276 -4.8160686 -8.002979 -0.2643628 2.05733 -2.1553445 -1.7232155 11.070921 4.4762154 9.913516 -6.556482 -3.006108 -1.1604272 5.471235 2.3651366 -6.234791 -0.73650104 10.918624 -3.8831282 5.0761437 -0.9426689 7.45879 4.632996 -12.882409 -2.6861088 1.6361586 -0.47228372 2.909792 -2.4309006 4.245689 12.719814 -9.544897 -3.2397618 -4.302196 -0.061084747 11.535322 -2.6816654 -1.6083754 -1.934551 9.416344 7.0377703 10.323703 0.793977 -18.321226 -1.3494608 6.7453394 -15.342241 17.862167 9.913266 -2.2854545 12.962679 5.95512 2.5816433 -14.336919 12.078384 21.431765 1.1105375 10.269865 2.4512417 16.209337 12.9443445 -0.8995546 -2.3863566 0.82663345 8.513404 19.670084 -10.32575 -2.5870373 18.222857 -14.15181 3.2878537 10.564778 2.751245 -19.774557 0.7846485 -0.915995 5.7771463 14.785807 13.784727 14.130121 -7.3261337 -9.711699 1.5680566 -17.142029 -4.0955043 4.0654125 -7.9600754 22.127676 6.0989785 -10.757516 -1.9650873 7.194795 8.482475 8.855811 -4.8169165 -2.2385235 -4.7528358 17.09096 6.2459145 4.197275 3.0524213 -3.6998222 0.2523862 -6.588441 -1.9656992 7.920547 -2.4453144 0.048139572 -4.339498 1.7643741 -4.7099514 9.920398 8.454476 4.7447567 -1.6260484 -3.736464 6.5480294 5.4209685 -3.241775 -5.342317 0.26036143 -7.622936 -6.85106 8.542034 11.332134 6.58371 3.7291863 0.0627826 -3.3988764 6.23216 9.564127 3.225502 0.8092315 -3.9065506 1.163261 -1.783105 5.107025 -1.5761075 4.7337584 9.366873 -2.6683207 -5.236096 -6.6119666 -4.8709025 4.599499 -8.368786 -7.758335 -6.744745 0.030229598 1.4094981 -2.274456 0.8098577 6.773857 0.08216381 0.019666374 -4.366494 -1.9909674 10.8723545 -2.6968248 -6.4622345 -5.5057135 2.9027338 -2.8526697 -2.6213467 -4.5332446 7.631193 -2.2418458 0.6978518 -5.030344 -0.57284445 -1.0831587 6.6435094 4.965082 2.2574437 2.1398072 2.06962 7.879977 -0.23171219 -14.247536 -5.0507674 0.9808882 -3.7438192 -4.163623 -3.0621395 -1.9638431 2.1859183 -3.5101655 3.8273497 0.43094975 2.5309837 -3.170224 -0.2830328 3.6093998 5.881167 -5.355347 13.405677 8.908409 -0.5250391 -9.831803 0.9546732 2.8823168 0.8976929 -7.302366 -7.8865213 -0.2826838 5.8397393 -10.631711 -1.7980335 -6.68015 7.512697 -0.22265166 3.2275264 -5.323483 12.100343 -4.763957 2.581997 -8.488666 -5.1109548 1.4850066 4.506892 6.9290795	Isopentenyl-UTP is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and isopentenyl alcohol. It derives from an UTP and an isopentenyl alcohol.
135476786	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Roentgenium atom is a copper group element atom with atomic number 111. The the ninth member of the 6d series of transition metals, it is an extremely radioactive, synthetic element. Average mass is around 281.
440333	-1.0192645 3.7270677 -1.4347665 -6.0229535 -1.1527159 -6.976534 0.7682226 4.848105 -2.5735376 0.7616934 1.593334 -7.207084 0.1723522 -2.7798755 -2.1968167 -3.992601 -0.013190359 -0.14564136 -7.245767 3.8911848 -5.2011385 -6.3737197 -2.652174 -7.049718 -1.890031 3.1266952 2.7764084 2.3626251 -4.0246778 -6.8331537 -1.1795678 -3.1585317 2.6168687 6.684062 2.70016 5.03397 -1.7787509 5.971969 0.98638844 8.198105 -3.0766752 -0.15118122 -0.7486385 -1.1825857 -8.799966 1.4018426 -1.3407089 2.933851 -3.3475757 5.153795 4.116174 2.2137861 1.0809786 4.7156935 4.5438 -0.08952879 1.4621987 0.5808352 0.70884633 -2.3990705 -0.33602345 -5.283384 5.1787 6.237912 -4.459007 3.7899995 3.7003295 1.9192584 1.4821095 1.1312584 2.5469575 4.485478 -5.4483476 0.8294149 -3.586421 -1.8755119 -3.455759 0.9333816 0.36321765 4.4039454 -6.3568106 -4.857374 -1.3821261 4.5815578 3.7808962 -3.535467 -1.221988 4.7563944 4.7047987 -0.32580137 -0.44237453 1.6458452 0.44064242 4.5029063 -0.31135818 1.2044177 1.2301484 -2.122131 -2.9684362 1.1086247 2.497499 1.9729197 -4.430504 -4.202455 -2.429782 -0.83264107 -3.0717304 0.38503772 -0.6274129 3.969504 -3.5878863 -1.4633685 -5.2445035 0.3951958 -0.5351398 -1.8551689 2.072838 4.224963 2.0675812 5.9233503 2.3412113 0.87863994 -4.927496 -1.7692758 1.5635979 -4.368925 7.2588763 8.168158 -2.1740556 1.0014716 7.3430743 0.60478044 -4.287483 4.0161386 5.8633494 -1.0142388 -1.4820874 0.4339934 12.936259 -0.87197334 -1.4888517 -0.043442816 1.5174738 5.9839535 8.636508 -9.971719 -3.6809564 4.961996 -4.3108816 1.9090812 2.1766188 -1.638691 -5.9582877 2.1258848 -0.49188942 1.7306668 7.9496355 4.814645 7.2560015 -1.6089958 -9.208353 1.0256138 -2.5606117 -4.7239037 1.3289442 -5.77068 9.414671 4.3262076 -4.4870644 1.2604262 0.01983086 4.002229 2.2619524 1.0463717 -0.95149976 -1.8550684 11.573508 6.685052 -7.815353 -9.184502 4.9855847 -3.262227 -6.611959 3.1554549 6.1650424 4.584827 -3.361028 0.17609331 3.212252 4.7080736 6.7230372 6.9840307 2.1055272 -4.0224204 -2.6401463 1.3137932 2.8997397 3.930572 2.0442767 -2.3793008 -6.843324 -1.1779224 1.9047358 4.4205728 -1.1107119 -3.159198 3.7849371 1.8128166 3.7879267 3.633837 0.9915306 1.3960724 0.5909295 -2.7624469 4.529564 0.5231699 -7.169944 -1.9892715 6.340167 -0.20068389 -1.6392245 4.5893216 -5.5586767 4.7280855 -10.168246 0.898507 -3.580183 4.1807694 -5.7571177 4.0803046 0.48308748 2.5232167 -6.6111884 -3.5512912 1.3471308 1.8259853 5.1762934 0.032861277 -2.5861206 -0.50865436 1.2202728 0.036831435 -1.0968071 -0.1408189 1.7308799 -4.4268117 -0.42598516 -1.7905098 -4.264203 1.5106522 7.151985 1.9298844 -2.2869327 2.9537065 -2.109808 -0.4227784 7.3288007 -4.093767 0.02065888 -1.4692689 0.7263536 -6.5603614 -0.50533617 -0.488705 1.6120507 0.74182343 4.034621 0.03463784 4.952422 -4.5433035 -3.2445543 0.82783616 4.4562855 4.7515473 4.897834 1.8247651 -2.6855645 -1.2026185 -1.8784847 -2.247 -6.052091 0.60381323 2.0288813 -0.11098789 5.8156857 -1.3309653 0.76061696 0.40081576 4.6937513 -0.0070252866 9.678052 -2.8714056 4.9766564 -2.5642698 -1.6151649 -6.438993 2.1768231 -0.35276747 5.9627833 3.5821674	N-succinyl-LL-2,6-diaminopimelic acid is a tricarboxylic acid consisting of LL-2,6-diaminopimelic acid having a succinoyl group attached to one of the nitrogens. It has a role as an Escherichia coli metabolite. It derives from a LL-2,6-diaminopimelic acid. It is a conjugate acid of a N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-).
6444206	0.7844478 15.69982 -4.480956 -2.914269 -13.610098 -28.02031 -11.551471 -1.7829874 7.79603 17.93309 7.964862 -11.506623 -13.365408 27.874409 10.547689 1.871144 12.907152 -7.985463 -45.69918 20.938541 -20.442297 -35.58451 -20.165752 -3.6869159 -16.363737 7.7267694 -1.8255879 24.173826 3.3807201 -19.794586 8.093707 -13.365143 -4.057558 18.699413 34.51738 2.142553 -7.4369693 19.201162 -11.962761 -1.9653263 -16.6464 12.260348 9.304407 -7.52892 -2.66264 -12.375456 1.3503488 2.7060666 0.55680966 29.221117 18.838566 -11.573822 20.553764 -2.7406013 17.77895 8.268828 -5.267757 12.573328 -10.06302 -1.1364582 12.228682 -16.497313 -0.50282514 28.506178 -8.423882 -7.6371737 12.080731 18.041447 0.59837407 -14.618568 -6.792051 10.06055 -26.612825 4.288522 5.940711 -9.456752 -22.351742 25.648838 5.3352118 17.54422 -17.570284 -4.193573 4.595272 14.507394 9.951387 -18.013954 15.330271 -8.74731 27.38767 -11.355661 -2.2195082 1.1273062 0.31591403 0.8650689 -7.5756197 11.02881 3.2059317 6.9777184 -1.3381568 -11.476237 10.455548 -14.841137 -20.86543 -2.248134 22.666414 6.4301796 -4.1749754 -7.626972 -8.761703 11.809235 -14.929091 -2.3182268 -2.7666647 -3.4043975 26.672966 -12.368842 -1.6786575 7.829565 18.01202 11.139248 11.269639 6.236902 -18.492184 -1.7764872 17.197311 -38.754364 32.282433 17.154604 -20.876795 15.847068 13.374949 7.7949295 -32.62667 23.113632 36.65639 6.3685317 8.663798 3.349164 21.2151 25.126774 -8.076407 -3.8156164 -6.121698 8.032838 25.483932 -13.830381 -13.045362 21.182714 -19.29537 0.60194707 6.9648304 0.17381871 -31.986254 10.561745 -1.6335701 1.7662525 27.289555 15.384319 21.64962 -16.043985 -25.054344 0.97151405 -14.352885 -6.6337805 5.333079 -1.9908578 40.79286 17.39548 -26.106634 -4.1202507 9.484402 24.11686 7.148131 1.6950672 -7.450267 -2.5896266 16.14179 22.04632 -4.768705 -2.0655394 -10.444539 5.672829 -21.088446 -0.6955232 6.4828043 -8.400903 -11.7099285 1.599353 7.870142 5.250117 10.871879 12.818233 1.717028 4.155242 8.584744 4.5264187 12.081195 3.2958753 6.373132 10.881457 4.790465 -4.7723336 9.11217 25.96439 11.402002 4.4803677 2.4178162 -10.311226 4.0864425 7.8241234 9.676678 -3.339364 -7.5567627 -10.582802 -6.008611 11.858196 1.5205603 1.441779 -1.7831388 -12.410708 -0.74466807 -12.975049 -0.8899673 11.238281 -17.566607 -15.417703 -16.723444 4.8456583 2.413267 6.942337 9.755312 8.805724 11.202452 -4.028104 1.961106 -3.519231 15.753392 -0.35438335 -19.820074 -22.364496 -10.730658 -4.0929985 -7.9027314 2.0941203 9.274193 -2.00762 0.639675 -8.05736 -12.930406 -18.241573 14.9039955 8.932879 -6.400138 15.985365 11.84228 9.812729 9.169832 -15.970192 -7.7834044 8.106773 -16.951584 -1.7946925 -12.006486 -2.5893664 -4.7448 -3.8965392 11.073974 -5.252561 14.84709 2.07184 4.4911885 -9.039866 -6.8128414 -2.4273381 23.921524 7.256771 3.8667586 -2.397569 5.7212286 1.7100605 -13.174626 -6.088684 1.8398538 18.862862 16.314617 -16.175909 -21.111086 -3.2647312 21.158192 10.421689 0.51158 -11.933406 37.441 -12.286619 -5.1490755 -33.184765 0.44283074 -8.899291 1.7135329 15.436732	Elaiophylin is a macrodiolide that is isolated from several bacteria including Streptomyces violaceoniger and other soil actinomycetes. It has a role as a bacterial metabolite, an antifungal agent and an autophagy inhibitor. It is a lactol, a monosaccharide derivative and a macrodiolide.
102571773	4.5662346 9.979223 0.8341995 -6.3600307 -2.784671 -6.431779 -7.0476894 1.9122535 -11.352518 7.975947 12.98052 -7.1701226 5.0677686 3.328591 2.7344198 -4.3837085 6.0734506 6.184222 -14.215877 4.0908155 -1.8848841 -3.0957386 0.26117522 -9.658021 -6.7856655 5.8240676 4.20037 12.51315 -5.6790853 -6.9029636 -0.2811319 -5.365456 -4.3050675 5.3655596 14.692359 8.54697 -0.08680512 8.430831 -0.30726597 5.7967877 1.8853065 -8.067736 -1.5593401 -0.5979893 -9.051688 3.6509223 -0.5500244 1.9107931 -3.2897027 3.8019745 8.642498 6.6781583 6.8517184 6.4712577 1.7787429 -5.2677283 -2.6342368 1.6539451 1.464258 -5.5382996 0.79602826 -9.946927 -0.8858138 11.860293 2.900915 0.6902622 3.0990288 0.008375794 5.058148 -10.509261 6.054422 -1.3745393 -5.1454773 1.2401676 -1.1405504 3.2658393 -4.570286 8.697766 4.43961 3.2651238 -4.1499133 1.1284482 2.9950578 11.706639 2.3086395 -1.7665981 -2.8935237 -1.3488677 11.364877 -8.074702 3.2971325 3.0346897 8.7621355 -2.6737294 -2.0455782 0.8437767 -1.5529866 0.8636877 0.16669078 3.880968 5.0391536 0.27666616 -6.5427256 -2.1129577 -6.9546437 6.4613047 -2.4356494 2.4474201 4.565697 6.9446125 -5.415065 0.39939556 -12.275538 -6.199307 -1.4333266 1.5549334 -8.575354 8.835251 6.265704 10.368107 13.570797 0.3106837 3.550209 1.9772326 9.820242 -18.815245 9.970892 13.819845 -5.962137 9.783029 10.483838 -6.9078164 -4.7950225 2.0819936 8.789395 -6.1038237 3.4225566 0.21742506 13.083976 3.886538 -2.6585064 0.5283452 3.747996 5.7799516 9.4089365 -16.21053 -4.562636 9.430163 -8.01067 -1.803218 -1.654588 -3.3387864 -11.450971 3.651898 -1.3113188 0.2872374 -0.48196602 9.935235 14.856417 -2.994945 -11.238196 7.588735 -0.2850728 -5.394769 9.918323 1.3317771 3.2864456 10.799881 -2.8386893 5.503966 -0.9510308 9.274447 -0.7267457 3.590238 -1.7311944 3.3504295 13.294109 3.6554766 -6.759963 -5.5704374 1.4652237 2.488194 -7.275334 -0.51967573 7.8159623 3.2559702 -5.51086 -2.3915944 4.5091863 7.5996056 3.0423636 11.588873 1.5534952 -3.3691702 4.252936 6.864254 7.696989 3.718811 6.9850407 2.5523455 1.1198027 2.577025 1.6891123 -0.7908897 3.6617389 -5.493972 1.2677326 -6.6190696 4.638144 -3.339317 -2.1719294 3.7497287 8.552664 -9.465917 5.200667 -4.084183 0.91766167 -7.7586975 6.575423 -4.6093664 -3.6147337 10.019121 -5.87329 4.464669 -16.52087 5.188073 -9.088254 -0.5366973 -4.875878 6.710204 5.1627173 1.9510639 0.06027831 -5.36774 3.7411368 -1.4363339 8.687884 -3.8494706 -8.611742 -8.499635 -4.090387 -2.1439161 1.9958057 -3.9769793 0.44564587 5.6835675 -3.5421023 -0.2592715 -5.1190825 11.796349 9.489331 2.306703 -1.0171274 2.856259 3.973539 -6.7185946 10.931205 -1.6821234 -10.187059 -6.1407237 5.4751368 -5.839539 -4.8814783 -4.6900625 1.8030639 3.3152328 9.465934 -4.2140675 9.00379 -2.856836 -5.3516607 -2.367138 -0.4017845 2.2408085 -1.4083585 13.472756 -1.0987358 2.7568235 7.915143 -5.478979 -8.545915 7.605343 -3.279867 3.2778041 8.037642 7.637063 0.69734764 -3.4458537 8.335726 8.293723 5.5099154 1.5498166 5.1549883 -1.8636032 2.9385672 -1.1308705 1.8996395 1.9276907 2.3832438 1.8945405	(7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoic acid is a polyunsaturated hydroxy fatty acid that consists of (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid bearing a single hydroxy substituent at the 13R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoate.
754	0.76599264 5.821185 0.86081374 -1.1545213 0.25968468 -5.0570207 0.35916573 2.3215327 0.9100393 1.8594241 3.1044736 -2.4451053 -1.6368387 1.3267182 0.082743704 -0.16396514 0.82333475 0.014206864 -6.456544 3.68557 -3.420329 -3.6210377 -3.3620374 -2.0405483 -3.2001083 0.58144057 0.22646675 2.0174775 -1.1000628 -1.947366 0.12677577 -0.49960393 -0.7375785 2.1618726 4.0375013 2.3883562 0.14388694 3.6761994 -0.99404156 -0.75470334 -2.213318 0.5960017 -1.7535181 -2.1740885 -3.4794981 0.89612275 1.2021999 1.0260305 -0.5222475 2.4783123 3.3335056 0.610159 1.9475534 1.2794456 3.107502 -1.2716402 0.47833815 1.075284 -2.2613025 -3.1728594 0.8197657 -3.6044052 3.90141 4.8343496 -0.32394987 0.28056705 1.3438883 -0.87945783 1.5433742 1.0152023 -0.082128346 2.5895727 -3.3287342 1.6842498 -0.42022485 0.68643 -2.8350716 2.8236551 0.51234925 1.5129426 -1.2920426 -1.4309853 -0.12804519 0.4205672 -0.21159415 -0.9484872 4.169386 2.1600275 4.85538 -1.1048689 -0.8748052 -0.6958147 0.8367555 -0.74947935 -0.6120123 1.3626556 2.7199495 -0.41880122 1.4723064 0.38019997 3.5759065 1.8234198 -3.4557512 -2.0041802 -0.91223323 -1.3481121 -0.5326706 1.6787757 1.433195 2.424926 -2.4660838 -1.8740906 -1.7026546 -0.49537227 3.041221 -0.88162345 -2.139291 0.41996136 1.6929301 1.564266 2.9460647 1.5243998 -6.4222546 0.20865749 1.1826761 -2.596627 3.8674188 4.2127295 -1.5608063 2.802051 2.155365 1.3329098 -3.428167 3.117572 5.6048193 -0.6889297 2.241315 0.2589974 6.193675 1.6736729 -1.5920229 -0.33927807 -0.3066876 2.389592 6.0187936 -5.012431 -0.9027858 5.4168754 -3.7323303 2.0093305 3.3295267 0.63985354 -5.2269444 0.45042187 -0.8131462 2.252803 4.5918555 4.925431 5.287539 -1.799025 -2.975722 0.11471665 -3.709218 -1.343417 2.0133727 -1.469756 6.5212035 0.1894595 -2.7769535 1.1348372 2.3117957 3.7509828 2.6222568 -1.8532718 -1.6899369 -0.4069425 6.1502886 2.9394088 0.027616888 -1.8406147 -1.3652873 -0.5343163 -2.7950819 0.4432705 2.6951513 0.67327297 1.8696514 -0.44978362 1.370601 0.26371062 1.9066021 4.0365014 0.8029804 -0.6925696 -0.26673624 2.1746225 2.187131 0.42670095 -1.8518627 -0.5465807 -2.2060218 -1.0545377 3.3585947 2.7007987 2.3038125 0.23361188 -0.7905597 -0.044231907 1.3164439 3.0511992 1.3647757 0.028614385 -0.88063395 -0.65679383 -1.2457597 1.1187978 -1.4683497 1.8411926 4.815165 -1.4631174 -2.217836 -0.1937173 0.12512663 3.268149 -3.5484173 -2.3377955 -2.1361215 2.091914 -1.0084722 0.48608354 0.69874823 2.2630765 -1.1895827 -0.13848786 -0.22707511 -1.6233481 3.2202744 -0.59777457 -2.8727021 -1.6979709 0.44636452 -0.05550301 0.7482644 -1.7449751 4.887536 0.23170225 -2.4281628 -1.1841948 0.7182605 0.9316979 2.0146089 1.1316533 0.124984175 0.5696038 0.4653545 -0.60735226 0.7378192 -4.292302 -1.250322 1.2426498 -0.3510696 -1.8613012 0.8915651 -0.5429681 2.2085059 -1.033746 2.144694 -1.3012263 1.6608489 -2.7528353 0.42312157 1.4909359 0.13999745 -3.1041644 4.654376 5.2351704 -1.238061 -4.920683 0.8703044 0.5693349 1.252592 -1.3840209 -1.7342594 -0.19628829 3.280639 -2.9768636 0.6158564 -0.2684334 2.291226 -0.3517593 1.744611 -2.431494 3.3177204 -2.4740772 0.4844364 -3.346265 -2.3958738 1.0300503 2.7422748 2.7284503	Glycerol 1-phosphate is a glycerol monophosphate having the phosphate group located at position 1. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of a glycerol 1-phosphate(2-).
5459988	-0.5782194 4.7447424 0.9415761 -3.061242 -4.3049526 -7.197528 -2.461165 0.7500927 -1.3604578 0.20929717 3.899319 -5.170686 -1.2660003 1.5499403 -0.89571774 -0.37036753 -2.2401235 -1.5184941 -7.313451 2.6585002 -5.9646297 -5.3335633 -1.8779757 -4.005246 -3.1805692 2.3548796 1.8229166 2.942611 -1.241971 -4.7076316 0.6913497 -4.1263976 -1.223632 3.2341876 3.9925444 3.2713013 -1.250715 2.1284602 -2.3872309 4.5499854 -3.1247823 -0.80085206 -1.7446961 -1.2072618 -2.182906 1.4044474 0.46077 1.7916269 -2.1234467 3.44538 4.956183 1.2171527 0.93321073 2.0128207 2.9385219 0.99515295 2.8932335 2.4580526 -1.2937775 -1.3972859 -0.22760582 -4.244114 3.175899 3.4508548 -1.3099219 0.3319788 3.7178621 0.7092393 -1.916559 0.13164702 1.6205065 4.8117175 -3.499776 -0.90168643 -3.2215624 -0.6211184 -3.4071617 0.07995739 0.483577 3.4707887 -2.8139217 -2.9674518 -0.3766001 1.5000299 1.7944325 -4.426098 1.7197063 2.9201858 3.9178686 0.860015 -1.2889808 -3.2042456 -0.9183652 1.2147547 0.24273026 4.046331 0.4704405 1.0806452 -3.0749526 0.72955316 3.2467015 -0.6557356 -2.9991279 -3.4531949 0.825098 -3.1530733 -3.652878 3.2923033 -0.77277106 0.12098923 -0.9450316 -4.4954715 -2.6876287 0.018212534 2.6825788 -0.94384575 -1.3807644 2.0305805 2.5342252 2.386228 1.6299051 1.1585307 -4.152761 0.0023377985 0.9324468 -2.3836339 3.9312277 6.151568 -2.206848 -0.10020845 3.1747875 1.9225612 -4.146651 1.2222953 4.4423523 -1.2884287 -1.006839 -0.99511254 6.378731 -0.57604396 -1.8053976 -0.9747321 -0.8971186 3.6490219 4.8200827 -5.579188 0.13102618 1.174589 0.31030387 -0.12529634 -0.15880334 -0.027859643 -6.235713 1.2575474 2.4340181 0.62754697 3.4179218 2.3187013 2.6207576 -1.6212112 -3.0646415 1.0148685 -0.3019027 -3.3757463 1.3098301 -1.0459589 5.5205216 -0.13224605 -0.9353776 1.5245115 -1.2035055 4.6659403 1.1026483 -1.1163986 -2.3998861 0.18388145 5.350093 5.415458 -2.1301737 -6.18137 -0.1851424 -0.6528088 -4.7471843 1.938627 1.3755665 -0.4924966 -1.1932886 0.5167775 2.8685036 2.9845564 2.4003768 4.169263 1.3609939 -1.7440808 0.4297681 1.1232114 2.3425765 1.3911538 -0.4999244 -1.7135571 -0.6501619 2.3556337 1.9962075 1.9410586 2.1736927 -0.38378808 0.5653631 0.37341458 2.947716 0.52350676 4.003988 -1.7935302 -0.9623185 2.4017165 0.0028858185 2.52947 -2.6527183 0.24005605 2.2159698 -0.72197545 -0.83470464 0.13535312 -0.075976685 1.8980013 -4.565989 -0.90764165 -1.2849725 1.9438595 -3.5712008 3.4365368 0.3158074 3.094521 -1.5350788 0.0824766 3.8290277 -3.6251252 0.9825476 -0.758833 -2.1767647 -1.9451503 -0.261316 0.49321315 0.8996077 -1.0105681 5.007713 0.13675894 -2.0662692 -0.23438135 -1.9168948 1.1052245 3.7354681 1.9049249 -0.45521078 4.3643465 -0.6556347 -0.453865 1.9722941 -1.2747127 0.18271236 2.2904496 2.1255138 -2.0833745 -0.5982902 -0.2314503 -0.30129135 2.1267333 2.361906 0.63136005 4.2306595 -3.2497778 2.097128 -1.2848374 -2.2395074 1.1392531 5.6619554 3.3014064 0.77362394 -1.879282 -0.83246005 -0.16945145 -0.8026195 0.4591312 -0.28513503 2.1830273 5.9043026 -0.5904701 -2.3038998 1.1714215 3.2396584 1.548285 4.286627 0.018104069 4.935202 -6.5269356 -2.2562695 -5.1728983 -3.4906704 0.53081405 3.5216427 1.2744535	L-rhamnonate is a carbohydrate acid anion that is the conjugate base of L-rhamnonic acid; major species at pH 7.3. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a L-rhamnonic acid.
25001002	1.1254218 2.662002 -3.6886506 -7.384004 -5.7778797 -1.8201782 -3.4012003 4.1594124 -2.3697119 9.999066 7.6459103 -6.191514 3.7805288 6.7229514 4.347945 -5.668806 8.849148 0.20602664 -13.462581 -4.9856787 0.14687955 -8.749014 -6.216383 -7.548029 -6.1765537 0.71002483 2.870874 20.571678 -3.609817 -8.283064 -0.50965524 -0.49684343 0.4133916 4.057135 13.054513 4.846945 -1.3107196 6.7259097 -0.92294997 -0.68195057 3.7745976 -2.3983383 3.8513546 -8.572284 -7.56575 2.431368 0.85066694 0.9540419 -0.06312903 7.4705167 7.0648456 -5.0186996 9.183639 6.2995896 5.3386865 0.9022768 -3.2873447 -0.43879524 -1.344248 -5.599792 6.5760584 -6.655522 0.63213754 13.002869 -5.0223446 2.3573425 3.8469095 -0.7264608 7.5012007 -3.0501094 2.5978174 3.7833233 -12.833013 1.8520424 -0.38203928 -0.4675235 -5.6364307 6.277373 5.657025 -1.2897761 -7.825084 -0.21728323 -1.9670317 7.5906086 3.1068418 -2.418219 3.6074998 -5.217662 9.9806385 -5.184423 -0.2277894 3.6646624 7.689858 0.61561567 -1.4380735 0.90083873 4.2215056 0.99180114 2.5655298 -3.0001762 4.837952 -5.5480595 -8.692463 -3.1725895 -2.6999943 6.067555 -3.0886738 -4.736835 3.4078226 8.328099 -6.473271 3.3448412 -10.492943 -3.6251404 -0.09861917 -5.650752 -2.1403074 3.6221292 6.073483 14.657839 7.493592 3.6853893 8.067474 2.7712207 3.676702 -18.447304 11.774883 8.672924 -3.838994 11.42954 7.3010354 -1.8684051 -12.549273 6.1583004 10.651853 -0.5977437 0.58403057 5.809073 20.399096 11.874627 -9.011928 -0.5893482 -2.8506958 8.13559 4.0574083 -21.859413 -5.14154 5.5102296 -14.28919 0.93425775 -7.1435738 -1.3901834 -16.502224 6.497656 4.768569 -2.759605 6.8372893 11.422719 16.65994 -7.8673716 -14.543738 5.461922 -3.366053 -10.982011 -0.89510036 -0.4071672 3.6230803 10.668195 -9.003983 2.4610667 3.9239793 12.166312 -1.7563101 4.615422 -7.099216 -5.5387454 8.515445 10.816044 -6.3253884 -6.275782 -0.10298325 1.8862873 -8.906211 -0.7430726 8.016547 2.1118083 -7.9415307 2.7166378 1.6625795 2.7077556 4.000785 13.730239 4.6182446 -4.478695 3.695017 1.3620832 7.9871216 0.9653223 4.054388 6.0167346 -0.6357825 0.83778274 5.3838916 7.2600427 -1.4944965 -1.069171 3.6850646 -2.9087377 2.9483895 2.1283045 -5.4666553 3.8453572 0.7375218 -12.47888 4.6660047 -2.450981 2.9034426 -2.8173306 5.785391 -0.5733028 1.667312 7.929855 -7.672185 4.85976 -10.653317 4.6236806 -4.2961326 2.594748 -1.1141001 4.4989705 0.5514752 1.2002456 -2.210705 -8.166505 3.7351434 2.2367454 5.1294236 -5.7611294 -5.467671 -10.787 -2.6026306 5.090909 -1.0203402 -1.9563742 -4.5183854 2.8985798 -0.13578142 2.4199333 -4.569922 5.72126 4.0555725 0.116514415 -0.29611745 3.952308 1.6354976 -0.7272996 7.467858 -5.72806 -2.0507486 -2.5898564 -4.5811586 -8.975534 -6.6370564 -0.68344986 -2.2915723 6.2206316 3.965878 2.1709764 6.454249 -3.1576843 -5.7359815 -3.927827 1.3869153 6.5857754 1.5490311 3.9314604 -2.0391743 2.2539945 3.1289968 -2.8505678 -14.793129 7.3689384 -5.4021645 -1.3876641 5.589087 -3.9222727 -5.068659 -2.1622782 13.631252 8.887276 7.8782935 1.9406035 9.348506 2.5227575 -3.0968704 -10.655989 3.7761657 2.815359 2.5295765 4.0979385	Marneral is a triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer). It is a triterpenoid and an aldehyde.
29036	1.4578036 0.6034173 -0.92519754 -8.639203 -0.36419725 -3.6143925 -0.7287569 4.044572 -5.065631 2.514015 2.273079 -12.605917 0.7785523 2.2092557 -1.9904513 -4.2019744 -3.3186293 -1.5650728 -5.580577 0.465 -8.193495 -3.3716428 -2.91444 -8.970478 -4.086978 2.8755686 1.2660761 10.315578 -5.274651 -5.2485056 1.0679317 -3.166421 -4.1213694 5.90437 7.9897394 5.1310186 -3.8765008 4.5836773 -4.8330393 4.99908 1.1353527 -6.4073467 -1.3968586 -3.666195 -9.719996 -0.8691018 -0.68457544 3.1107113 1.7020074 6.941006 3.5535104 0.573434 2.2837887 4.063212 2.739088 -4.396593 3.501247 -1.2561982 0.27606893 -3.3555393 -3.2365155 -10.512365 5.5017133 12.044406 1.7789223 3.304298 2.8164868 -0.12184906 1.2567352 -1.5304167 -1.1512932 1.6820747 -7.7050743 2.1378536 -3.1480436 0.074673295 -2.5447998 6.8198485 2.1937668 4.072575 -5.861029 3.1458397 -0.35871005 6.0994663 2.1742165 -3.546151 5.0379534 0.8304644 12.948168 -2.8333416 -0.36055917 2.5559103 2.0102832 -2.2824826 0.2523891 4.450656 -1.9429793 2.575939 0.75831646 5.4339175 2.1497288 4.1094007 -3.146689 -1.3613302 -4.7078156 3.574239 -2.937548 2.4904866 -1.0371916 7.474784 -5.0939665 -1.5469475 -8.366002 -0.610423 -0.97578055 -1.3950459 0.18458688 4.409929 4.308694 8.640621 7.30321 4.822111 -3.678299 2.5753555 -0.9306415 -9.343844 7.4577756 10.335031 -1.5787477 0.83579415 12.197277 -4.6791835 -6.5272484 3.1712246 2.2430177 -2.716583 -0.34660503 3.8756204 12.406112 -2.594082 -6.629268 0.42996714 -1.1946014 4.334338 4.944547 -12.819448 -2.629035 4.151619 -5.4003654 1.20978 -1.9751246 -2.616489 -9.028076 6.5148993 0.5826267 -3.1940656 2.4071054 6.946349 7.8549676 0.047787767 -5.1949396 2.0227401 -3.0005622 -8.270362 1.3031535 -0.11500983 4.3016477 5.7062383 -3.7658253 2.0443668 0.9466571 9.805345 -3.6557107 2.706898 -3.857292 -5.190923 8.538866 7.003688 -11.597227 -14.76849 3.5327587 1.4225149 -2.0477624 2.5683653 6.5987062 4.512123 -1.7599435 3.661292 3.7727337 9.324888 1.7068236 11.108382 -3.7944448 -4.1743484 0.71830726 -1.312763 0.29388645 4.2692704 3.2435396 2.0910394 -2.3782456 1.2123946 3.1198661 5.438487 -0.07096173 -4.445554 1.8922951 -0.7843865 2.8493667 1.3957279 -1.6877813 -2.8468812 -1.6392391 -5.052295 -2.7359946 0.49883085 -2.4306445 0.57658803 5.336419 -1.9460678 -3.3062181 1.655669 -4.2825994 2.3147216 -13.853836 1.3770175 -4.6693196 2.1212428 -5.113471 6.4169827 1.8550406 1.4060562 -4.3474026 -5.137085 6.1441097 -1.0330167 6.85827 -0.93142575 -1.2404898 -0.86588585 -4.0640125 2.3145096 4.160656 -1.9079067 3.5563314 2.9491904 -1.0383706 -2.637126 -4.5789504 1.5030603 3.8686213 -0.0857691 1.0537399 3.391383 -0.50508946 -2.6049242 3.6359162 -1.6967762 -2.9486957 1.4521203 1.6370783 -1.4966178 -2.5627584 -0.2731225 6.2487154 4.6307693 2.6427221 -1.6417376 5.055978 -1.7104726 -0.9991718 -6.651397 -0.43467033 0.83977604 5.579195 2.769133 1.4277037 2.2082393 3.9313169 -3.3793073 -7.06319 1.3794799 -2.2738302 2.1226552 7.4121532 1.9471729 -2.8965266 -1.2776506 4.5541344 3.4442897 6.8454857 4.6542807 5.533823 -5.6072564 -2.5660982 -10.762964 1.1265 1.1385553 0.56526977 3.7320561	2,6,10,14-tetramethylheptadecane is a long-chain alkane that is heptadecane substituted by methyl groups at positions 2, 6, 10 and 14. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a heptadecane.
73670	-1.1490085 7.7637906 -3.5492775 -4.057336 2.5960488 -4.145422 -11.632255 2.421656 -3.7624376 1.4955156 6.5494614 -4.3092275 0.4775839 7.5273056 3.7882938 -2.5349243 1.3028023 1.5968008 -9.971537 4.511817 -5.4955406 0.5379042 0.5509085 -5.388154 -1.6248318 -1.2460408 -3.1382146 4.360187 -0.5800585 -4.7735133 -2.0860038 1.7675835 4.600617 4.8249288 -0.50882894 5.5443125 3.6097152 1.2006456 2.174107 -2.7189286 -2.3925455 0.48905313 2.091119 -2.95878 -2.7866764 -3.1685514 9.661498 -7.135539 -1.1385063 0.9877955 6.1895576 0.839154 5.5586333 3.9858534 -0.74099636 2.420472 -3.5142353 -4.7789636 -6.9766464 0.22822139 -0.38798383 -0.23276764 -0.11208776 3.6345193 -2.333327 0.71761477 -1.5644543 1.6512115 -4.057063 6.7202563 0.35795274 3.8506281 -2.9667165 -1.5722106 -2.5011902 0.41949236 -3.2607677 5.8771853 9.202463 7.5255938 3.2096224 -2.9150124 3.5739532 0.6101934 -3.9051676 0.71255535 2.0314162 -0.7402885 8.315623 -2.8891244 -2.9191885 -8.683392 0.29454145 0.96261144 0.6563521 1.6837597 -2.430749 -0.10770365 -5.824995 1.6560358 -0.9910502 -3.5260925 -5.5963035 -3.5117745 4.712708 1.1881335 0.2893622 -0.9346938 0.28655514 2.2244437 -2.0032237 -5.0685782 -5.3465004 -6.1386404 5.5689507 -4.8907585 3.4596791 3.2418392 0.52288306 5.7161365 2.9367356 -4.447201 -7.0813756 -1.7494869 9.528087 -3.5604527 6.27278 2.95255 1.1491462 0.63071394 4.157505 -0.99329627 -9.561699 4.1333127 9.07046 4.044588 -2.4762902 -6.773776 1.9107094 5.8715296 -1.5993524 -0.41642815 -0.36375338 3.4753737 7.9714236 -7.8754272 -4.078474 3.1432679 -9.241908 1.1805041 10.983765 -5.6048026 -10.29357 2.319012 -1.200657 -2.528785 3.4298902 -0.2365548 -1.9090426 -9.846644 1.8825428 -1.1583987 -7.535283 -0.5078358 3.461361 -4.810882 12.210632 3.4630117 -0.95225066 -2.0743985 -1.5560764 -5.5157876 9.159548 -2.0740497 5.7313685 -4.3936396 4.124695 -3.7063007 -3.7907767 2.8942504 6.536845 -0.36762616 -3.2481503 -3.2228997 5.549666 1.7634231 -8.020141 5.8495283 -2.9277093 -2.1944687 10.3430195 -2.342903 -1.9341512 -4.754158 -5.2368665 -4.00528 1.4793874 -2.9238746 -0.14476918 -1.8020585 5.082463 -11.277227 2.0912535 2.1566062 0.047100537 3.7555265 -0.9108773 -2.5864255 8.168802 0.8130559 -2.9247866 11.902306 6.809909 7.211284 6.626446 3.9611046 -1.3363566 3.8121717 -3.9241388 -1.2089496 3.8593965 -15.019609 -5.658256 -3.0268884 -7.336893 -0.423913 10.495529 -10.053673 4.664184 -5.2275286 1.6673838 9.328073 4.762805 -2.7021847 -1.6721013 3.1734047 -1.7271715 1.461635 2.6364949 2.1627176 0.06029869 -9.028591 -5.572327 1.7315549 -2.9284694 -2.6739864 8.237825 1.247295 -5.0901556 0.018726602 1.2548646 5.5416565 6.1991296 -4.5108533 -5.2764177 -1.2030585 5.913489 -4.0605903 1.4812001 -8.561808 -0.64267236 -1.0752981 -7.5377383 6.688229 -7.303888 -2.9512877 -4.15415 1.6151755 1.1021382 6.1026316 1.904661 -1.3108674 3.446001 10.440196 13.199435 -7.5156813 3.873777 4.131234 -2.2070317 -1.1374412 -6.935387 -8.450975 -2.9312265 8.171141 2.4074383 -0.8662308 5.7573614 -2.3252778 3.6629617 -3.254439 2.5415387 4.1095686 3.69074 -3.88082 5.073713 -1.5045626 3.3617358 5.8011303 -1.170835 2.7576282	Clofentezine is a tetrazine that is 1,2,4,5-tetrazine in which both of the hydrogens have been replaced by o-chlorophenyl groups. It has a role as a mite growth regulator and a tetrazine acaricide. It is an organochlorine acaricide, a member of monochlorobenzenes and a tetrazine. It derives from a hydride of a 1,2,4,5-tetrazine.
50994838	2.837221 12.57846 -1.6955686 -3.491565 -4.5982194 -22.031733 -10.130843 2.5452404 1.0636778 13.028374 13.774422 -9.531302 0.81503224 12.691361 11.182237 -5.2553544 9.902187 -2.2967725 -25.295132 10.662692 -9.167127 -16.847628 -7.336393 -5.6778793 -6.178809 0.27157432 1.7584189 15.185571 -1.1911517 -10.686618 -3.13811 -4.7984085 2.4862754 8.462396 12.819714 2.91015 -0.80193144 10.786192 1.8466028 -2.1301155 -4.763443 7.232282 5.9909344 -11.005312 -1.1954443 -4.3604894 3.7269413 -1.898746 -5.557521 12.222447 15.49315 -2.4006236 8.931425 4.8711452 4.6449614 4.5817375 -7.895465 0.80180883 -4.770869 -1.7049091 8.916675 -3.9912136 -6.313856 5.492332 -5.8664894 1.2381651 5.7354927 4.824562 1.6291115 -2.684198 -0.14086199 4.347848 -10.470645 5.156315 0.8712564 -6.112209 -13.244632 15.526732 5.75057 11.70362 -2.6827943 -8.660645 -2.715828 7.2935934 4.152947 -8.573219 1.5144973 -2.4240642 14.426957 -6.9054413 2.227113 -5.919463 0.896812 1.6691793 -0.4090991 0.88452375 4.368362 -1.019278 -11.250503 -3.7456918 0.09706065 -7.5105767 -13.876248 -3.7810779 10.936715 3.5948958 0.37458467 -11.177709 -0.07004618 6.8447657 -9.610918 -2.514374 -4.438745 -1.6823213 15.386261 -3.127306 -0.3443109 2.991984 7.381574 8.506866 7.735896 -2.7644172 -8.798263 -3.941368 13.356941 -19.949226 13.429838 12.023289 -8.4078 9.340959 5.8258963 0.6411368 -14.417824 6.243636 19.04593 8.743288 3.8704367 -3.721805 8.452568 12.549123 -2.5707173 -1.000667 0.009074228 7.009439 19.61184 -13.491482 -7.942264 5.8783054 -6.6950464 -1.0562623 9.57442 -6.108758 -16.466782 3.7822924 -3.5622528 4.301185 10.054361 6.3698907 9.964665 -8.680914 -9.565694 2.5444608 -5.2706785 -4.1107497 9.848709 -5.2213273 24.26313 9.84412 -16.06931 -4.2582574 3.1291947 12.226965 8.722066 -0.7186845 3.9819107 -3.18052 10.976851 4.4657288 -7.0308785 3.5684588 1.8578808 3.3932614 -18.142736 -5.535029 6.5559106 -1.3601236 -14.643148 3.9032679 -2.2717626 1.3371439 11.316368 3.7634146 4.09055 -0.009868205 -0.7694992 3.2952294 17.341097 1.1301743 1.1073303 3.6951797 -1.5374514 -11.900771 3.9857233 9.240671 3.9309316 1.2938128 1.9428637 -4.67943 6.804493 6.307383 -3.2428396 7.242045 -0.09528916 -6.77759 7.434899 1.7539728 -5.592117 0.7582416 3.0252428 -4.3435917 4.449983 -7.8794003 -7.32771 0.9025089 -8.529665 -3.3955832 0.62983024 0.78797716 6.3021994 1.4883968 6.8800297 14.771498 6.777688 -6.4240704 -4.7204266 0.4944538 3.674844 -3.035675 -8.855556 -14.120415 -3.319218 -4.3547606 -6.3001895 1.3103807 -2.7991896 -3.7048655 -0.43251032 -2.4714253 -9.089997 -2.2852721 4.345462 8.255217 -0.61382973 4.023343 -0.1423603 4.3818574 4.315921 -7.724476 0.3980727 -4.4839 -6.7499676 -5.743397 -7.7327285 2.7359834 -8.05881 -4.4780746 4.402218 -1.0364554 2.8687043 0.059660673 3.6413052 -2.5493898 -3.399138 10.33911 14.653883 2.2197824 2.701391 6.0615473 5.016298 -1.771776 -10.585028 -6.4472013 -6.4438753 11.115022 8.100413 -4.956741 -2.5876346 -0.00497894 10.262375 6.358422 1.9392756 -1.1148341 16.69101 -1.3275213 2.2651298 -9.296271 6.5770864 -3.7697935 3.9088972 9.525164	Robustaside G is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, an enoate ester, a cyclic ketone, a member of phenols and a monosaccharide derivative.
53480667	3.0031438 8.783628 2.9874995 -7.2472215 4.266779 -9.059963 -2.943083 7.7865067 -3.4767337 4.1082344 7.28107 -9.409543 -0.17796081 -2.7802148 -2.6220515 -3.7975628 -0.307782 5.9652886 -13.987398 2.0146973 -7.661183 -5.3088365 -2.1744351 -14.073887 -4.374407 7.519903 -0.737701 10.272347 -6.963095 -6.99958 1.4598318 -5.0384893 -1.5546497 7.167081 9.967307 6.102911 -5.763262 17.004692 -2.3374257 5.857747 -4.371492 -8.252949 -2.4461288 -5.166436 -13.545385 -0.39931017 -1.7917296 4.805145 -0.7736963 8.273963 9.280402 3.1630414 6.4964523 6.0134 6.914717 -9.049675 2.428237 -1.976344 -2.2446637 -6.326252 -2.6168194 -11.661813 5.133332 15.286159 4.6572194 1.1819316 0.7432147 -1.8302878 5.439349 0.06073433 -0.46755198 1.2490743 -8.00734 7.6910286 -3.028419 0.9962945 -4.1996903 8.5978985 1.8633342 3.4747589 -8.436441 -3.0500333 -0.7127637 6.908703 2.136153 -0.37374923 6.914949 5.811388 16.08646 -7.0571694 1.6063298 6.2373214 5.7710233 -1.1127274 -1.5050269 -0.98011446 4.905123 -2.0350347 7.8528867 8.335347 8.588624 7.21777 -6.662766 -1.6611373 -10.099938 3.5107226 3.5021207 0.6449405 4.455977 12.57632 -6.9329176 4.1488714 -9.570162 -1.3011122 4.7493362 -0.9405512 -3.0745642 2.992071 7.2945676 9.660679 13.51561 4.6593604 -12.996325 -0.49277428 4.721663 -17.637493 12.097912 13.7747 1.6447946 9.618093 13.467348 -6.3691154 -6.4922023 8.616248 11.773558 -2.2608364 6.0964785 4.371306 18.249252 2.3615918 -7.7575865 0.6928464 -0.1921995 6.429393 15.802416 -18.009611 -6.0031066 17.500319 -12.4213 3.4436233 7.0073633 1.9544257 -9.278466 2.5031013 -7.0550675 6.508321 10.831833 15.014451 18.844389 -2.5332642 -12.564971 0.95487493 -10.529555 -8.205839 8.993362 -0.9258901 11.992588 9.804071 -7.4682875 8.3480625 7.2738223 11.06768 0.39215285 -0.758887 -3.717856 -2.7910206 19.114809 7.3690314 -12.712782 -14.839407 0.5783834 0.8516745 -6.151468 0.81014454 9.473057 5.715398 0.21082374 0.24654868 6.4987726 8.411484 5.1349096 16.288956 -1.8835338 -1.2299259 -2.1817548 2.5930457 2.0880518 7.3893147 3.4771125 1.2813011 -10.506427 -2.7937381 6.522937 6.9223547 4.258526 -6.5142713 0.059130847 0.7197381 0.16260637 4.1578593 -4.73622 -1.8151929 3.9745238 -9.461035 -1.6098202 1.3391972 -8.089957 -0.19675145 12.70358 -3.2631416 -4.9114785 4.894668 -5.900511 7.288851 -20.866455 -0.2332774 -7.5111575 1.1915781 -6.635474 7.120484 1.0697013 4.764195 -7.815525 -5.4157295 0.7746874 1.5006874 15.651055 0.34427637 -6.2104692 0.8563248 0.23421583 -2.3516564 4.2899528 -3.6308627 6.895936 2.06728 1.9550091 -3.5212474 -2.9186642 7.969091 7.3714895 -0.668942 -0.6771321 0.8906301 2.3264482 -2.3250976 5.657036 -12.89349 -6.9230595 -3.5350838 1.893681 -7.1381607 0.7240847 -5.336973 10.161938 -2.0508795 1.8345674 -6.059926 8.356308 -5.159092 -5.9008775 -1.630968 3.7093153 -0.8871429 5.7520385 15.536791 -5.3755665 -10.500639 7.170755 -2.7843518 -2.765787 -4.20313 -5.2962694 -3.7455316 11.137157 0.86894166 2.9030495 -2.5938885 7.320534 3.4314733 10.145816 0.5169594 8.448365 -2.3751976 5.6092052 -10.520609 2.9115057 0.43574768 5.1620336 8.030244	2-octadecanoyl-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as octadecanoyl (stearoyl). It has a role as a human blood serum metabolite. It is a lysophosphatidylethanolamine 18:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an octadecanoic acid. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
92136201	-1.4398121 4.1538596 -1.0225575 -5.2589602 0.7534642 -7.684992 -4.2445807 4.8713474 -4.6599364 2.2426598 4.2623634 -5.6383014 1.6010182 0.45594186 0.927562 -3.8279114 -0.16000995 0.5812137 -7.164634 3.4930532 -6.7283564 -4.2645755 -1.0896367 -6.500679 1.2299892 1.521548 0.28631783 4.1607566 -3.3127813 -6.8143673 -1.977879 -3.9423156 2.716876 3.4902873 0.15574907 3.996661 1.0074947 3.6078446 0.69633585 5.161799 -3.3350985 0.9536021 1.6339483 -2.8539727 -4.293681 -0.44002527 4.4893875 -1.4973153 -3.7333975 3.417251 6.797579 0.98048574 2.72868 3.0787935 0.093890935 -1.3903303 -0.9505643 -3.1020155 -3.7861826 -0.21453054 -0.43276456 -0.63221353 1.8468844 1.7226499 -2.7115536 3.5888374 1.0135933 0.6063924 -0.76004636 1.6818128 1.3277034 4.3013964 -4.0432935 0.7430445 -4.430885 -0.5473461 -3.4378262 2.5359216 2.7584307 6.3748436 -1.4032576 -4.2620955 -0.45419443 0.68094945 0.34993783 -1.9243925 0.6477784 0.9104978 4.790474 -0.65385884 -1.5527967 -3.443744 -1.9525384 3.2282417 0.13538714 1.7887295 0.8738537 -1.0621214 -6.4855833 0.9169945 -1.4807094 -0.92371714 -3.675319 -2.76892 0.01758486 -0.9269369 -0.028176665 -5.062351 1.0072016 2.0886858 -3.9454887 -3.6106052 -4.8014827 -0.5045799 4.674721 -2.5838904 4.2124095 1.3194 1.4447347 5.6655855 1.9628882 -2.2641897 -4.665841 -1.6651733 6.279516 -5.2074943 5.009824 8.031227 0.21198152 0.28129384 6.921114 0.62512654 -5.5383987 1.9352498 5.323205 1.7900258 -3.2980475 -4.473889 4.4041224 2.2492125 -0.78540826 -0.5129291 0.9375641 5.235302 9.411118 -6.5363727 -1.5947688 2.755715 -5.152582 1.6414222 7.4576254 -3.9783778 -9.27301 1.3155664 -1.4400808 -0.0976899 4.2338223 0.5505151 2.202217 -5.65579 -3.6065352 -0.75267476 -3.7874002 -4.1015425 4.611949 -5.3128934 8.401995 3.6983366 -3.958172 -2.1409194 -0.9695861 -0.40812856 3.616818 -0.35080653 3.3272185 -4.1353574 6.6290865 1.5188794 -6.9323235 -4.7295613 8.907991 -0.7944596 -5.6016245 1.0109752 4.584045 2.3238947 -6.4833307 1.9545333 -1.3509047 2.466847 8.215523 0.95890963 -0.13524804 -3.173813 -5.959863 -1.3619114 2.8747954 2.2727783 -0.5896908 -2.8733943 -2.192256 -7.9866753 2.5482464 3.0516806 -0.25264722 0.2209896 2.4343462 -0.48613107 5.73098 3.8429143 -0.8834827 5.1421757 0.4803616 1.2475098 4.8890038 1.6401793 -5.166691 1.2477111 0.8415395 -1.1334312 2.0321736 -3.4180791 -7.34167 -1.4971919 -8.689386 1.6163918 3.3411357 -0.82845664 -1.9890289 -0.40917155 0.42281413 8.185206 -1.5427535 -4.233979 -0.92943984 0.580117 0.6809118 0.08007246 1.975206 -1.2405955 2.0106163 -2.842455 -2.6343315 -1.0701139 -0.09468509 -2.808551 2.2824373 -0.12844497 -4.9480996 3.1333547 4.060585 5.634153 2.7788095 0.097319975 -4.993332 0.7107169 6.0264554 -3.961565 1.1667663 -5.183913 -0.62752527 -4.1180234 -2.5999024 3.0512064 -2.906859 0.13602293 -0.72978103 1.9715545 3.4375434 1.1724259 -0.11642738 -0.5801174 3.924634 7.6595926 8.6982355 -2.9441483 2.4263546 3.855129 -0.14815493 -0.8956111 -7.1658883 -5.5172825 -2.9880347 4.609745 5.1206193 -2.1931348 3.5856948 -1.0158318 4.897041 -1.380088 6.6343822 0.39997208 5.6483574 -2.592516 0.7151995 -5.2852564 1.5132138 0.8085845 2.8944016 3.591122	N-(gamma-L-glutamyl)-2-naphthylamine(1-) is an L-alpha-amino-acid anion obtained by deprotonation of the carboxy group of N-(gamma-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(gamma-L-glutamyl)-2-naphthylamine.
86289694	1.5211265 3.616975 0.96725386 -5.377829 -0.990475 -9.101605 -1.9337336 3.1304688 -0.11771096 3.7430708 4.3019133 -6.587175 -1.6424751 2.877891 0.7427361 -0.66260624 2.513736 0.28471628 -14.974895 4.495407 -5.9141703 -8.388763 -3.0297914 -9.8921995 -5.8902736 4.9129534 1.4287702 11.436038 -2.7139363 -5.2105327 1.6823664 -3.2708833 -0.20856161 6.9838457 12.69372 4.3711534 -3.8888805 10.2946 -2.528273 3.5417128 -4.6725783 -3.4238563 -0.5930409 -1.704889 -6.26257 -0.53003067 -0.8813841 2.1573052 -0.010930121 9.306 6.500192 -0.21684237 5.909955 2.1964095 6.5232706 -3.3135808 -0.43882367 4.095637 -0.3511735 -2.4614792 -0.19625813 -7.5349655 1.0446935 11.21967 -0.1456609 -0.15686287 1.982483 2.5561292 3.2131438 -6.385757 0.7799704 2.2445493 -8.223396 4.54934 -1.4544336 -1.927352 -7.861563 8.698207 2.5563638 4.4960165 -9.164372 -2.6885326 -0.87170213 6.4077306 3.3701615 -3.737768 1.7091184 0.9708132 10.449687 -5.1048737 -0.049163297 2.2058444 4.119664 0.36479142 -1.6137295 -1.110011 1.4856193 -0.41979936 2.0950766 1.9183601 6.210897 0.6041328 -6.600814 -1.8958944 -0.64792836 5.1883435 -2.1229916 -0.2228954 1.271621 6.966461 -5.69934 2.4224796 -4.4246235 -2.1507866 5.757505 -4.539496 -2.7139282 5.859552 6.890105 8.150131 9.331066 2.517825 -4.8233213 -1.462209 4.043412 -16.118698 10.502162 9.553845 -6.9675665 5.0455594 6.095281 -3.7438867 -9.24408 7.359094 10.598233 -0.49786836 4.0821013 1.2538142 12.797356 5.529935 -5.728694 0.67288387 0.060551222 4.211895 11.576479 -11.830453 -6.760498 11.795678 -9.012128 0.6979332 3.0045102 0.8006386 -8.149191 3.2863894 -1.8811202 3.1047401 8.303911 8.683007 13.8166485 -3.9418035 -12.414499 2.0405908 -4.9178934 -4.773939 3.5840204 -0.435888 11.57829 10.425441 -6.1717134 2.7920504 3.806406 9.636671 0.58549666 1.2017428 -2.6623552 -1.2074815 11.964678 6.7277937 -8.227894 -7.1783485 -0.7298585 0.20223552 -7.1487484 1.1871341 5.306188 2.0568244 -2.180779 -2.630129 3.1412454 5.2484183 4.814052 9.900884 0.3370108 -0.85614973 1.1379068 3.88434 3.1186838 3.5676959 4.8774114 2.8307455 -2.8081028 1.4292452 4.41028 6.3801684 2.7983346 -4.3005466 0.6341989 -1.8583509 0.7151284 1.3187599 -0.8192293 -1.1763546 -0.85992366 -6.8088408 -0.382472 1.6587815 -2.418684 -2.3666427 5.0623813 -3.6384928 -2.5054464 3.687486 -4.4494667 5.675492 -11.480859 -0.25297126 -7.602166 1.9712173 -2.1770442 5.734365 1.9468131 2.397673 -2.2037363 -1.764648 -0.4757794 -0.5334187 9.720035 -0.5976136 -7.3214455 -3.3671315 -3.5829103 -1.538128 0.51635736 -0.8212492 4.2681875 3.340328 0.26903865 -2.5245569 -4.1391172 1.8742242 6.21952 0.72718525 -2.8293715 3.551514 2.6255329 0.26666033 5.658815 -8.206956 -4.8269954 -0.1741077 -2.4776244 -4.1296372 -1.4251735 -2.1003566 2.8206577 0.28023762 4.992028 -3.2251315 6.844019 -2.2375336 -3.0772786 -2.9485958 1.0390997 1.0797132 4.9825306 9.958615 -2.0310106 -4.011066 3.8529258 -1.6519427 -4.8486624 -0.4265713 -0.13391481 0.057351083 5.3790493 -0.8015232 -2.4725995 -2.9222918 7.4990983 4.614625 4.5272207 -2.1900003 9.003372 -2.857897 0.84215415 -10.150518 1.8535542 -1.2771391 3.842575 4.595854	Ascr#23 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,13R)-13-hydroxytetradec-2-enoic acid. It is a conjugate acid of an ascr#23(1-).
118987321	6.4295816 9.789845 3.93234 -15.017823 7.1027675 -11.709351 -5.119099 11.227594 -11.143749 7.113201 14.620918 -17.267368 3.1031535 0.09210196 -1.4736469 -9.855162 -4.819825 8.915144 -22.778702 1.1234188 -12.9110985 -11.419593 -2.7450933 -23.192327 -10.095972 16.100054 1.2765836 19.703304 -12.212517 -13.425944 1.9130535 -11.166153 -3.8677485 11.835094 16.813185 13.455311 -8.974549 28.201534 -5.255091 13.081081 -5.0112715 -17.348177 -3.8452108 -5.3249307 -21.913815 1.1066837 -1.1513431 4.3332677 -1.0414444 10.196062 16.371258 4.82049 13.58524 8.540707 12.5703125 -15.221536 3.3132324 -1.1527994 -1.3796363 -9.700876 -2.2269123 -22.30301 6.559531 24.600964 10.129148 2.977776 1.4743372 -3.4820838 7.018626 -6.669375 -1.2190036 -0.8632674 -11.696192 11.2284565 -3.3376324 3.7529001 -7.7696433 11.226678 3.1166644 6.381859 -13.58327 -1.9973133 0.46069354 13.631061 3.1474853 -2.5007782 9.454795 6.269238 26.090527 -9.333422 1.8894666 11.183676 12.090372 -4.3050303 -1.5282165 2.3760738 5.30564 1.119674 9.523536 15.625508 11.571056 10.229695 -8.507474 -1.6544367 -18.115475 7.7159834 1.6561141 0.6633037 8.646179 20.82909 -13.787988 6.245133 -19.590654 -3.4205256 6.8197384 2.9635603 -4.8842306 8.440092 11.85988 19.132778 25.143822 6.4472284 -15.835445 2.0178604 9.253514 -35.292835 19.476053 25.743616 1.3422636 14.479935 23.413986 -13.701183 -10.159703 9.070128 13.731529 -4.3362226 9.738657 4.268372 28.862413 -1.082736 -12.507486 3.081637 1.813931 10.444227 24.003107 -30.609987 -6.879755 23.514854 -18.073252 1.6537967 7.045404 -1.042303 -18.967955 6.349488 -10.169716 7.1959286 9.370597 22.4521 30.099884 -2.4332132 -18.065842 8.136326 -13.376009 -16.233664 17.073122 0.7143546 11.612497 19.519775 -9.88641 13.966218 10.136985 22.840687 -2.1287918 2.1989985 -6.0328603 -3.047646 32.322006 11.846817 -22.874893 -28.132553 2.7663963 4.8288236 -11.031347 -1.5435647 15.588562 9.444982 -6.591429 2.2956657 9.521762 17.856071 8.830657 27.850342 -5.7251315 -4.6295576 -0.18408898 1.9337741 1.6185284 12.863166 8.731753 3.0318217 -13.082884 -2.877528 7.42125 6.8782306 6.4324713 -11.823349 1.5318873 -0.9828478 4.121087 2.500254 -7.71699 -3.2213712 7.463217 -16.145414 -2.8608382 1.2209642 -11.158651 0.068535745 18.798464 -6.6063113 -6.9222984 10.920983 -10.190642 7.051896 -34.24751 1.0356226 -12.049255 -0.05828271 -10.203831 15.26516 2.1736376 5.723312 -10.652124 -10.523866 5.9034534 -0.73684865 21.698788 -0.71276104 -10.37016 0.3591168 -2.1574254 -4.039597 8.565049 -8.291886 9.7780075 7.5895996 2.0224307 -5.224223 -6.981653 14.382169 9.7655325 2.301904 1.5583042 4.940491 2.073315 -6.01066 11.207844 -13.047764 -13.142385 -8.812263 6.2683625 -10.535391 -2.5582104 -10.085369 15.9450865 0.5305753 4.0689354 -11.132442 15.936825 -7.100481 -10.011133 -6.8092785 4.609047 2.4345458 6.2389865 21.541986 -5.9884143 -8.373571 13.927079 -8.519249 -7.6492643 -2.334362 -7.8270836 -0.73006284 18.573772 7.2246046 3.5786057 -1.8754718 12.125162 9.296769 18.624788 6.921178 12.2495165 -5.088783 8.043148 -15.310214 4.0017796 4.7954335 8.5478945 10.490415	N-docosanoyl-14-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.
5283662	7.6071925 5.8521013 -2.1483822 -4.6998067 -5.6612277 -5.7699094 -7.0813427 0.37067172 -0.5886752 11.184214 6.318259 -9.367934 -0.8379339 12.20682 2.4686418 1.1194903 9.625112 -4.467936 -7.77536 5.948492 -9.786282 -9.397031 -10.954676 -3.6602874 -11.5262375 3.1621327 2.4105508 19.306465 -1.5492423 -7.2341433 1.5028474 1.3714721 -4.113112 7.477567 13.631663 -0.34655344 -2.533618 3.9371994 -7.3733897 2.3346932 -4.982029 0.1369701 14.151059 0.67933154 -4.234948 -4.7147293 3.8649116 -1.2768348 -2.0543208 6.1988125 7.6316137 -5.06378 6.683804 -0.180694 3.40218 5.691806 2.3610108 7.3099027 0.011684464 -1.5083635 6.0819087 -10.594555 -2.8164563 14.803214 -4.0096207 -2.1452546 3.1982598 3.8176725 3.7864184 -4.1709037 -5.427214 5.5152144 -8.102203 -1.5772741 3.0011091 -6.0041475 -4.2941675 11.363233 4.407117 5.0783615 -4.7584248 -0.06408855 -0.8234738 9.099292 3.9648304 -7.97007 5.150608 -5.61654 15.759188 -4.9539948 3.2005405 -0.95730495 -2.9270198 3.0668216 -2.8375115 6.0295854 -1.2130293 2.0370295 -5.625703 -1.4608537 1.2988042 -8.8859415 -8.944416 0.6391442 5.355024 4.5496464 -10.299397 -6.8929024 -4.6387835 8.634086 -9.055587 1.5499665 1.9428349 0.8692403 4.668529 -6.213029 -1.0539916 -0.861295 7.4492974 9.54183 4.744826 3.74651 -3.77768 -0.69536114 6.620264 -11.886915 10.614236 5.1810308 -5.4798546 5.7002697 6.260663 0.71643424 -11.38325 1.7135044 7.450985 1.3279123 3.8210392 4.0375338 10.147199 6.2284007 -8.140127 1.2911005 0.5145582 6.3603315 1.6479552 -8.18703 -6.1436276 5.405563 -7.163785 1.0868952 -5.358186 -3.2325711 -8.874283 5.3809853 7.240974 -4.7177505 4.6717777 7.184015 7.6258454 -3.7236285 -7.375304 2.5398693 -5.3411565 -6.6485796 -12.85594 -1.7961537 7.762936 2.8503234 -4.4752603 -2.972268 -2.4602487 4.750052 -0.31308118 2.4684029 -3.216153 -4.6706357 0.5927059 10.161023 -3.831906 -0.7471074 -1.0649776 6.5800195 -5.6011353 -0.55491143 7.6130557 0.6935841 -4.0930033 -0.31773567 3.4745898 5.848134 8.0431795 8.930774 4.5954437 -8.508952 1.797805 1.8981427 7.6143203 1.2021242 3.6943665 5.164963 3.640181 0.9928375 7.996093 9.053311 3.029574 4.056879 4.637947 -1.9121215 3.265847 5.9529233 1.3271576 -2.495655 -8.180549 -6.749848 1.128222 3.238259 0.6372075 -4.072229 0.757104 0.17800024 5.3318353 -5.111465 -4.244163 0.9135314 -2.3991096 -7.723645 -5.5551877 2.6641273 -2.0689702 9.001793 -0.1817297 -1.3266139 4.9610863 -2.8420842 5.894461 3.6397576 5.1240125 0.55966455 0.5402769 -9.844508 -7.605388 -0.013292402 -2.1223972 0.80417866 -5.2258654 1.0182487 -2.5713565 4.3947678 -4.183688 -5.823359 4.0460553 1.9297521 -1.9882903 2.5478072 0.47801408 8.402692 6.1728477 -5.111294 0.6133187 2.8427858 -6.004841 1.9475831 -6.094094 -0.71764696 -4.7917295 -1.9188277 4.207649 -2.1958086 6.402767 -0.79663813 -3.0675142 -3.260568 -4.061637 7.744466 8.018635 -2.2417495 -0.04766822 0.00047020614 -1.2793322 -8.3015375 -12.183964 -1.773778 -0.2229191 0.9727856 1.5689955 -8.5774145 -13.522276 -2.1639478 10.494194 4.430776 5.3003607 0.71301603 13.514926 0.3589193 -5.333164 -14.587524 0.97238 -2.5598552 1.6302618 6.940458	Episterol is a member of phytosterols, an ergostanoid, a 9xi-episterol and a Delta(7)-sterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
10089677	-2.8437197 3.1397934 -3.4687047 -0.99888945 1.6133891 -4.733556 -4.233559 5.1489573 0.643101 1.3310637 0.71207786 -6.6609054 0.77197045 10.604958 3.557831 -0.7542372 2.1310024 0.37845796 -11.603482 2.5875556 -6.3117633 -1.2585678 -1.9085003 -4.544671 -3.2661433 -1.1208308 -3.4074764 5.7770042 0.14681591 -2.050917 -0.048040207 0.76375514 4.7733555 4.056061 3.8537924 3.3717477 0.05904603 2.2928138 1.8375733 -3.7196002 2.0577579 -1.0282136 -3.7446976 -5.035144 -1.53092 -1.7938523 6.0608964 -0.9342431 2.350535 2.6811388 4.0113297 -2.6042309 2.4606445 6.2929344 -1.4101901 -2.7950737 -1.4698912 -4.846406 -3.9558604 -2.003808 -3.0068283 1.9518875 0.6704224 -0.54016966 -2.2610097 0.6611185 -1.245501 1.5768771 -1.567033 3.787347 1.281857 0.6714139 -3.976246 -2.6394794 -2.6304276 0.2774769 -2.8714337 5.0633655 8.893564 5.009105 1.5062239 -3.7906132 1.9784559 2.242736 -2.781276 0.013863683 3.0009031 0.07328306 4.405602 -3.8835807 -2.1747959 -4.526476 -0.021390082 -2.2777934 -0.34175956 2.990067 -1.6174072 -1.5698586 -1.8484892 1.1212457 -1.404618 -3.052922 -6.27783 -2.8045313 4.742326 0.04384762 3.7682407 -0.2876432 0.3410731 3.255147 -3.978228 -3.0685565 -4.0837874 -3.1808386 8.947453 -2.7396724 3.8109252 0.54774314 6.1026287 6.042715 4.3652763 -2.5804255 -10.627368 -2.6053095 7.3253274 -4.24439 8.616185 2.04965 -0.4868438 5.037942 4.698636 -2.5849411 -9.601567 2.5354486 10.324924 3.6708097 0.5105391 -4.9430423 5.616459 8.09611 -2.2033064 -3.010042 0.65130603 6.68462 7.1738505 -1.9455554 -1.9827901 4.909136 -8.6064825 0.81375235 5.3503413 -0.94860846 -15.849791 -0.33276218 -1.1124051 -2.2956648 6.68064 0.34939224 -0.5091103 -6.0203524 2.170123 -0.58826846 -6.6762924 -2.9870088 3.072249 -5.952863 6.6150236 2.8835766 1.2983277 -1.8266121 -1.8342382 -3.127308 7.6556716 -6.412735 5.574707 -3.6462297 1.1769091 -1.5273876 0.79078025 3.0406404 3.6950672 -2.0133479 1.3569692 -3.6573682 7.5892735 -4.114909 -4.7551312 3.2708318 0.5290196 -2.3187304 10.077246 -1.3221889 -1.6246247 -1.8228048 -6.833806 0.24456832 0.59795296 -4.600973 -1.0389764 -2.5442967 3.769422 -7.613642 5.930783 2.153179 0.69098014 2.822953 -0.9604403 -3.6747475 5.541728 2.2327259 -2.9639876 9.879664 2.9948251 6.3002486 7.334446 2.699989 1.4825524 4.2547827 -2.963957 -1.2635708 2.8433456 -14.090319 -4.5263844 -1.0438112 -6.4587226 -1.7576498 5.364255 -8.140059 4.8257785 -6.661901 -0.06630978 4.943035 2.1343853 -0.51377404 -1.1373196 0.28992742 1.5177283 0.36224604 4.43767 1.2867988 4.4798536 -9.277428 -3.848015 1.0887054 1.0485537 -1.7617646 4.6973567 0.53314847 -0.6045924 2.631073 4.0739913 2.635993 5.6965075 1.2914106 -3.2876375 2.6614287 2.4349167 -9.145213 2.331093 -4.634462 -1.4467258 -1.6788218 -5.8006077 3.7903361 -8.266144 1.3146415 -2.0310876 1.1129578 1.3135325 2.7195976 2.6342983 -0.37336323 1.4408245 8.63752 9.916516 -4.772396 5.1916165 2.4614856 -2.2186515 -3.635659 -5.1551347 -6.967329 -5.1173635 2.5616062 2.3253133 -5.7344656 0.76917124 -2.13596 2.9955547 -4.10014 0.82217294 0.88290715 6.5005 -5.3333707 1.2030175 -2.8564787 1.4061383 2.696887 1.0411428 0.10279542	Ageladine A is an imidazopyridine that is 1H-imidazo[4,5-c]pyridin-2-amine substituted by a 4,5-dibromo-1H-pyrrol-2-yl group at position 4. It is an alkaloid isolated from a marine sponge Agelas nakamurai and acts as an inhibitor of the matrix metalloproteinases, the key enzymes involved in tumour growth, migration, angiogenesis, invasion and metastasis. It has a role as a metabolite, a matrix metalloproteinase inhibitor, an antineoplastic agent and an angiogenesis inhibitor. It is an imidazopyridine, a member of pyrroles, an organobromine compound, an alkaloid and an aromatic amine.
130418	-0.37862933 9.361643 1.4974358 -2.4675848 -1.9487232 -9.397445 -2.3314636 3.1453917 0.19125828 1.9289418 5.1394863 -6.0994744 -2.8336132 3.8293107 0.15313745 0.28542042 -0.08028942 -1.2737192 -11.744749 5.3643527 -6.8427887 -6.4579287 -4.1665854 -4.238611 -4.4076624 3.100236 1.0750129 3.6330392 -2.0224276 -6.3053207 0.9618213 -2.6320364 -1.4148579 4.309994 6.493943 3.9852514 -1.1354704 5.266687 -3.561647 0.5022891 -4.4752626 -0.12780881 -2.6692634 -3.2840452 -4.772255 1.8261206 1.2060783 3.016222 -1.8100646 5.0135098 5.767992 0.97708446 2.9908855 2.4397018 4.9243827 -0.523659 2.2109706 3.0595827 -3.4813418 -4.0589213 0.758792 -6.347385 6.384562 7.0764613 -1.3801006 -0.1817988 3.2318692 -0.37606984 -0.7332026 1.2543895 0.9714906 5.3405356 -5.114601 1.9427844 -2.3890915 0.7404667 -4.6179757 3.131493 0.98274684 2.7546785 -2.5610275 -3.5583537 0.11953583 1.4115994 1.1382053 -3.9880428 6.1476493 3.6459265 7.564953 -0.61948025 -1.3221694 -3.9806478 1.0020835 -0.05122444 1.3515966 4.3929424 2.7432427 0.8037648 -0.44674075 0.8537508 5.417938 2.086552 -5.185085 -4.3582215 0.07935569 -4.24537 -2.6257215 5.0348487 1.1296408 1.8262916 -2.9666607 -4.3775682 -3.552363 -0.9877894 4.606695 -2.014143 -4.0347795 1.4452529 3.255851 3.6842136 3.6608806 3.3560336 -9.57318 0.92519087 1.8642585 -3.0852835 5.7446995 7.932423 -3.246488 3.2185428 3.1275723 3.766665 -5.152404 3.991973 8.513927 -2.1081216 0.86413616 -0.6000878 9.972547 1.3471954 -2.691911 -0.9298185 -0.043881968 3.9169202 8.589335 -7.6908135 -0.81544507 5.851356 -3.7500856 2.1052706 3.3917954 0.59773695 -9.287457 1.6433055 0.8361945 2.9113789 6.015052 6.5720725 7.66168 -2.8798916 -4.4369035 0.11305261 -4.3987207 -2.8407018 2.4936824 -0.15061039 9.623925 -1.0311795 -2.173129 3.0448956 1.9629893 6.8747015 3.5016418 -3.4647596 -3.7113185 0.6772816 9.715928 6.635594 -1.2910125 -5.1418467 -3.3233614 -1.4350972 -5.5806937 2.0529299 3.7336867 0.13972564 2.675065 -0.99121594 3.5983639 1.8634696 2.9283304 5.5895853 1.5039153 -2.0948732 1.3428676 3.4717379 2.7039132 1.3763217 -2.3702502 -1.8762884 -1.9510744 1.2787713 4.9368434 2.6130064 4.8602977 0.5396983 -2.269634 0.110131234 2.5548153 2.2049272 4.923947 -1.1180736 -1.0486906 1.3738322 -2.012516 3.2896454 -2.4003131 2.7499928 6.73384 -2.6151254 -2.9667084 -0.54130006 0.7592117 4.285773 -4.9700336 -2.540376 -3.370069 2.94523 -3.422503 3.0614197 0.7343893 3.0425894 -1.8434962 1.1225055 1.9216646 -4.7185526 3.4172819 -0.27277893 -4.86532 -3.2444108 -0.10801314 -0.38432732 1.5108819 -2.5112767 8.226947 1.4704256 -3.911271 -2.1448789 0.22355281 2.1455622 4.025767 2.068219 0.5697623 3.8858843 0.8100984 -1.1221023 1.1103508 -4.673249 -2.2656584 3.0337663 1.583325 -2.6379015 0.21268424 -0.8956178 1.9624089 0.17333369 3.4491456 -0.776643 4.006829 -4.6678486 2.3229005 0.50280756 -3.0695772 -3.8538117 8.02699 8.358512 -2.1371348 -6.5947723 1.3672321 1.4529341 1.5027671 -0.5691813 -0.84576106 1.2111 7.63478 -2.97172 -1.4482925 0.4868284 5.342461 1.4779893 2.7177975 -2.8499997 6.7843876 -6.9493484 -0.63635314 -5.72782 -4.665526 1.7109439 4.0216613 3.788549	D-mannitol 1-phosphate is an alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration. It has a role as a human metabolite and an Escherichia coli metabolite. It is an alditol 1-phosphate and a hexitol phosphate. It derives from a D-mannitol. It is a conjugate acid of a D-mannitol 1-phosphate(2-).
35330	-0.851197 6.981029 -2.7340326 -6.9868855 -2.3687403 -8.384544 -8.6962185 6.4323654 -5.3840084 4.726663 11.681186 -9.137903 4.2290797 10.519035 6.5616927 -2.8988807 6.8699737 0.6384237 -15.352317 5.385442 -6.426843 -5.263931 1.9099284 -11.244427 -1.5470289 -2.462811 0.91864157 14.96923 -6.3771667 -7.975987 1.0606989 -2.773727 4.7674303 9.2128105 0.2694347 10.125499 4.8430076 4.197602 -1.575221 2.3853977 -3.9003801 5.6713324 1.58607 -10.480014 -0.8176526 -5.244535 12.959271 -5.411885 -1.018693 8.991445 11.701092 -0.0099352 5.8081174 3.7745051 2.0523818 0.40776274 -3.0762956 -6.635108 -4.41147 0.042458132 0.06298956 -2.661302 -0.083059326 4.357964 -1.9243405 1.3808788 1.7390772 -0.917288 -0.005970832 4.2191706 1.5731297 5.9460506 -5.1864944 5.0596285 -3.6970797 -0.44547448 -10.72831 6.7059975 11.744299 11.249605 0.4143558 -4.1440387 2.8877716 0.32092595 -0.65207654 -4.874538 1.5651426 -1.6301172 12.687353 -2.865793 -4.891179 -8.567054 1.1742116 5.4703727 3.6687057 4.4785028 4.8801146 1.5478264 -6.821712 0.9113445 -2.027175 -7.0773015 -6.3028336 -4.230234 3.662234 0.63197297 -4.2146955 -8.104486 4.0161676 5.366058 -5.2792645 -8.208283 -9.206374 -3.8310606 6.8472095 -3.1465418 6.647092 3.5713198 -1.3396962 7.1496534 0.2606681 -2.2269254 -3.980116 -3.7521129 8.489568 -11.158198 9.188925 8.524048 -1.1006995 5.814711 8.303894 0.9391399 -12.881721 3.4881632 5.7419796 3.6530612 -6.407814 -3.322858 5.272305 8.295089 -7.8501573 -3.6636922 -3.1865466 3.7010984 14.678866 -15.278684 -2.6771193 3.8575044 -11.012114 4.5478206 9.530833 -6.955685 -17.889944 5.3665466 -0.7554139 0.5874094 3.9968326 1.6184125 3.4793355 -10.789888 -2.7102375 -1.0421509 -6.100605 -6.2429533 7.1217084 -1.9417219 13.116856 10.587071 -6.6529717 -4.9970603 2.0792053 2.3125637 6.748364 0.22377074 3.1208842 -5.326666 9.186845 5.6110024 -9.205725 -1.7068511 11.439468 -1.840877 -8.110056 0.20995565 3.007276 0.55518436 -10.086799 4.7430706 -2.0093825 2.4941382 7.5914617 -1.6170671 -0.024070486 -3.497217 -4.1398554 -1.9720818 3.9963715 -1.4585648 0.35035995 -0.6109044 -1.7022738 -11.527891 2.7941272 4.6213365 -1.0798037 2.094307 -0.32346085 -1.4188418 9.643782 5.558622 -0.120740205 9.568786 2.1427927 2.0967891 5.1695995 4.6848545 -4.914717 6.9416676 2.993471 -2.3774526 5.7108107 -9.584657 -11.787603 -2.2982762 -12.592308 -0.15197204 9.910957 -1.4567914 2.4679084 -2.5286353 5.372863 16.433922 0.33330724 -6.1833725 -1.7444692 1.8101183 -1.6295892 1.2897023 0.99763286 -1.8134165 1.462545 -1.2781876 -0.37665182 -1.6972961 -1.1912485 -3.0568037 4.7150683 1.51243 -7.762264 5.344721 2.2719743 11.946098 7.94265 -1.3593621 -9.563646 -0.88464427 3.2459118 -4.1405125 2.2934647 -6.6273856 -0.40119207 -1.7212863 -6.8245296 1.4826947 -8.989187 0.87590957 -1.8232749 1.522351 3.3055096 4.921752 3.381572 -5.0972886 0.2558751 9.997013 14.937221 -10.194445 1.9602759 7.3503895 1.744023 1.150673 -13.898838 -10.527004 -9.10948 9.414042 6.8697042 -4.381235 5.06478 -0.8786193 9.255256 -0.075200565 5.3881226 3.417308 12.2325 -7.628337 0.57739115 -9.838001 1.5072219 4.3041134 1.8941914 7.037276	Bitolterol is the di-4-toluate ester of (+-)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a beta2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a bronchodilator agent, an anti-asthmatic drug, a beta-adrenergic agonist and a prodrug. It is a member of ethanolamines, a carboxylic ester, a diester, a secondary amino compound and a secondary alcohol.
15466	-0.12139614 4.0379195 -2.0825543 -1.4809736 0.30763188 -0.47516495 -4.291973 1.0055233 0.6902466 2.5432985 4.155592 -4.9254537 0.8490219 7.4047203 1.0583081 -2.236879 0.78310585 -0.45976937 -7.1812196 2.1537354 -0.56651926 -1.1559827 -1.1551107 -1.4346538 -3.259378 -0.10647142 -1.6758353 3.3089416 -0.15122348 -1.5816013 2.083521 1.8550425 1.0852022 4.6546164 3.1846938 1.7931287 0.13124481 1.3244828 2.3056533 -3.7149653 0.92274725 2.19307 -2.6454458 -2.3859553 -1.709941 -1.8325768 2.8029313 -2.3120747 2.0484307 1.9705002 1.9262422 -1.4548658 1.4939973 2.4396515 1.232574 0.51825744 -0.37514108 -2.2927864 -2.8743725 -1.82107 -0.47620064 -1.1384977 0.7516786 2.4872503 -1.4431429 -2.791159 -0.28257903 1.6582553 -0.9190609 2.3807726 0.19072458 -0.27194208 -4.73849 -1.5512825 -1.1906018 1.4430645 -3.1044433 3.5038817 2.978309 3.2933109 -0.72547084 -2.36047 1.3371084 1.0453764 -1.4447082 0.8708224 -0.39163268 -0.21429645 2.648896 -2.7046573 -3.5414364 -2.3163385 1.21183 -0.38896108 0.40329778 1.2483556 0.6357494 0.49042612 0.92012256 0.39316526 0.07197959 -3.2378075 -2.3935568 -0.4137162 0.90526664 0.43291914 1.4799734 -1.1021757 0.2467604 1.6116271 -2.782229 -0.9438612 -3.799498 -3.055642 4.8182154 -1.6951516 2.5414329 1.4847251 1.6446072 2.464862 3.2770433 -1.0365624 -3.5995798 -0.45412138 3.9879174 -2.4604638 6.994163 0.6075883 -1.702085 3.3260512 2.1633883 0.5069569 -5.153476 1.3755904 5.10726 0.853014 0.28179997 0.58589554 4.096239 3.8876421 -1.9275305 -2.3850026 -2.8136902 2.584903 2.514808 -2.2846773 -2.3917792 2.8506167 -5.5442624 1.0216643 2.9854076 0.08408532 -6.9380045 0.6612502 -1.4777812 0.26455557 2.9080553 1.6603914 1.6981812 -4.8798575 -0.4191856 -1.1284356 -3.772799 -1.2031806 2.6718512 -2.7682517 4.3645363 3.0343406 0.47733423 0.30703995 1.1205002 -1.8462516 3.1532779 -1.0184544 1.2632291 -1.059006 1.3809986 0.50881463 1.3973817 0.2809543 0.7100188 -0.8400638 0.98399526 -2.0148363 3.553867 -1.2510226 -1.6888252 1.8756057 0.9497298 -0.9403692 3.8580842 -0.4784938 -1.6678181 -1.2814137 -0.7486506 -0.7072418 -2.591047 -3.1379743 0.8197804 -1.1171908 2.5817647 -2.024381 1.0524758 2.0780783 0.017468374 2.1420135 -0.6629563 -0.8390078 4.6154513 1.109682 -1.0922252 4.011922 2.761272 4.3025455 1.3062781 3.6129577 1.4712176 4.183492 -1.459222 -0.3153931 1.0319667 -8.950962 -2.1993065 0.5490529 -4.4281993 -0.9619456 3.3557358 -4.5807605 1.7500542 -2.214421 -0.7964437 4.1198483 -0.34986869 -3.5022929 0.19217494 2.2740297 1.419819 -0.52637136 2.632075 0.28170437 1.1885343 -2.795311 -1.1464239 -0.576689 -0.32322374 -0.24371466 2.0023227 0.54121995 0.92497283 -0.19677512 0.1994524 0.7739034 3.215779 0.87225604 -0.48344323 1.4452381 0.81863725 -3.36766 0.9353863 -2.8230944 -1.2740922 -1.079293 -4.0780444 3.375209 -1.4774514 1.0578738 -2.0349984 1.380564 -0.00031979382 2.3656635 -0.5065213 1.1142423 2.0717819 1.1027143 4.737818 -3.7104611 3.827108 -0.35764036 0.7346519 -0.31214944 -0.7415911 -2.3004787 -0.4746366 2.5816967 1.4543285 -1.6150181 1.980032 0.08202736 -0.17640767 -3.3708057 -0.19799945 -0.9724071 2.5024548 -2.2616427 -0.0832627 -2.7896295 -0.33799854 2.1882763 -2.293143 0.31274283	2-methyl-4-amino-6-methoxy-s-triazine is a monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a monoamino-1,3,5-triazine and an aromatic ether.
23656876	-2.6905475 4.103934 -4.0849023 -6.9728217 2.1602745 -7.6045384 -6.156424 4.257085 -3.242681 1.4032196 8.453776 -7.177962 1.9894539 5.783419 5.3579087 -3.5938194 1.355756 -1.108687 -10.810614 5.329084 -8.12818 -4.1133723 0.26174814 -6.012055 -0.3975074 -1.2450747 2.4779422 7.555521 -5.25268 -5.572823 0.43151966 -1.4754213 2.0178046 7.721889 0.39999717 7.677969 1.8260512 3.883583 0.5855579 0.6474583 -1.9169395 2.2966619 0.9193498 -3.1897495 -3.6109824 -2.985384 9.554487 -4.732942 -1.3846908 7.920391 6.8092117 2.3038716 5.4435124 4.1648026 -0.37600663 1.1325778 -2.1829135 -0.4087224 -5.3735514 -2.46834 2.2693784 -1.108642 2.1660392 1.039878 -5.932326 2.8624847 2.4562435 3.572134 -1.0587728 2.121006 1.7246314 2.364634 -5.1629257 -0.43834114 -5.1070113 0.060117587 -8.188286 4.7623434 8.892373 11.023309 0.8048378 -2.5813668 -0.3624833 3.6073093 -0.35457432 -2.8987348 -1.7517173 -0.49376553 9.739508 -2.0591426 -4.882385 -5.118289 -3.2476082 4.2768517 1.137685 3.2900307 4.0436263 0.63131964 -7.1849127 2.988619 -3.0980265 -4.2289186 -7.0221925 -1.2533562 3.136217 -1.7876494 -2.9610064 -6.0468235 0.549433 3.414723 -9.370689 -4.296643 -3.859916 -2.9194038 4.616671 -3.6275084 4.573516 5.145901 -0.50460154 9.567283 3.8452516 -3.0040014 -5.3886676 -3.658366 9.424535 -6.7333775 11.194116 4.6643705 -0.68787783 3.5794454 7.5379367 0.6720847 -8.242344 4.632943 6.35731 1.31 -1.696128 -6.377663 6.1075897 7.289472 -2.9035933 -3.3191955 -1.5059364 2.722556 10.091957 -10.256568 -3.8647144 3.7989175 -8.242411 -0.6115468 8.322059 -4.948194 -9.395015 2.082885 -1.0079901 -2.8280895 3.4712923 -0.4540345 1.4039208 -7.5987573 -1.864613 -1.1090004 -7.7567835 -2.2670734 5.755147 -5.7671227 9.740443 4.8415275 -4.8888564 -4.7723174 -0.82561886 -0.74690455 7.598585 -0.71899724 1.9099939 -4.1574306 6.285536 4.543011 -6.1504316 -2.6115851 6.9320354 1.5520554 -3.6985278 0.9896828 4.9566593 2.3361495 -5.696875 4.4363713 -1.3970436 2.7174683 10.368256 0.5508263 1.3900433 -2.2457278 -3.5476265 -4.658985 2.5375433 -1.4246855 0.7049828 -2.9284053 0.44491357 -11.081392 3.4725378 5.410292 -2.7958052 4.338066 0.89410555 0.87597704 8.36078 5.768331 -2.677586 6.807598 1.1222168 4.7360096 4.088213 3.1804173 -3.2458222 3.705845 -2.669944 -1.1575894 1.5474432 -7.591661 -10.447431 -1.8177139 -5.8322387 0.15274039 7.32694 -1.988768 1.7911304 -1.3345217 -0.52389705 11.157236 -0.78337145 -4.1386547 -0.6476259 3.040977 -1.1797388 1.4232085 1.0693699 0.36860153 1.9700254 -3.523081 -2.6994805 -1.0530182 -0.5028453 -1.0609633 6.268849 -0.88365304 -5.057582 2.4186919 1.8914975 6.5834794 7.2418785 -0.0655497 -8.328221 -0.2841699 4.4282627 -3.048135 2.1955636 -4.1820335 0.6818547 -2.5592377 -3.5024188 5.520867 -5.4423656 -0.24613829 -0.9669988 4.0762777 1.896607 4.526518 2.7437472 -2.6517785 2.6109803 8.947173 11.0655155 -8.215468 3.8694785 5.453378 3.01635 0.25610825 -8.7153 -5.7688313 -3.5176697 9.607619 8.702649 -4.220413 4.352232 -0.8297298 5.2709193 -2.3081062 7.3426843 -0.85055864 6.7171288 -5.362173 -0.6529989 -6.502583 -0.35423988 2.6430085 1.6353705 2.1855896	4'-hydroxy torasemide is a member of the class of phenols that is torasemide which carries a hydroxy group at position 4' of the phenyl ring. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a secondary amino compound, an aminopyridine, a N-sulfonylurea and a member of phenols. It derives from a torasemide.
14274761	-4.60048 6.595182 1.7058887 -4.6598935 -1.0579491 -10.354464 -8.958997 -1.6231203 -4.1977944 2.4342601 13.019234 -10.772821 2.2599006 12.413463 6.408122 0.5282614 2.2632515 0.94344604 -15.462959 9.083904 -4.2544384 -3.6806097 1.3672647 -9.011674 -3.081344 0.45528352 0.03975448 12.568368 -2.5425506 -3.7710037 3.5831683 -4.5514026 2.5389931 4.718029 3.8779607 5.849517 0.23482001 4.420184 -0.2917379 -1.3154068 -2.0769565 2.026434 -2.0750823 -6.857529 1.9759172 -5.888549 7.0980363 -3.7625802 1.1450223 6.449824 7.873631 -0.3601507 3.0714922 2.426713 -0.5494747 -0.2675719 -3.5318522 -0.044049885 -3.5028477 -3.1870365 -4.547732 -2.8848085 -2.1722798 7.1559086 1.0035743 -2.9076838 2.4818077 -1.000384 0.706787 0.30518243 1.908179 2.1610556 -1.122211 2.4540825 -3.543166 -1.7963145 -8.71731 12.749584 7.5564613 8.6582775 -0.37344292 -4.7021017 0.033341102 0.18859905 1.7617176 -3.1407566 -1.2913051 -2.7294939 14.677763 -3.0023167 -2.4656088 -7.608591 2.3948102 0.19666842 3.4574494 3.5316842 2.0711107 1.2306482 -5.2251763 0.37532756 2.5956135 -5.518203 -7.8049426 -4.8379607 1.7719694 3.2805498 -0.8331887 -4.686673 3.53695 2.2275627 -3.992276 -4.874844 -6.857573 -3.4382846 8.36924 -3.161146 -0.8122225 3.009197 1.8189632 5.0807548 6.0052137 0.40546316 -5.3655896 -0.7722509 9.442468 -11.616538 7.5052977 9.39965 -5.7519035 2.361084 3.396442 0.7900866 -10.04895 1.5864302 9.540035 4.104612 -2.2484462 -4.550832 6.986543 5.6369796 -6.081567 0.5557867 -0.14674872 3.4695528 13.36135 -12.328 -2.5064158 3.0947173 -5.7743163 3.2728286 7.275443 -2.783959 -15.507442 4.023989 -0.72084177 4.77378 6.2337103 2.622384 5.855854 -7.8638654 -6.067603 -0.016605273 -2.4466875 -3.7062502 10.059177 -1.8238529 11.637271 6.7852645 -3.3017035 -1.1452825 1.7676504 3.9439116 5.4708285 -2.322714 1.4022825 -1.2248855 8.816602 3.9654963 -7.775889 -1.3744848 3.359979 -1.7077236 -8.593405 -2.2207649 5.474587 -1.5994267 -5.158542 2.3457952 1.4027976 2.3734415 4.30699 0.7346808 1.7880074 -1.6414194 -2.794942 2.2333798 5.451197 -2.086491 1.4968115 -0.49508607 4.094392 -3.9249039 4.8698015 3.7140405 3.9599576 -1.0337298 -2.8219547 -3.0768383 5.4344616 2.5988955 -0.93742234 4.7640204 1.1339291 -1.3018302 3.2170472 1.3907459 -2.148378 4.8856177 2.7787287 -3.976939 4.581915 -6.405196 -6.783858 1.4460248 -9.695256 -1.2509257 4.8938746 -0.15497124 -0.5931789 -1.1201732 4.7426553 11.077731 0.85454106 -4.1349225 -1.1640942 -1.6022564 -1.8542156 1.5286013 -4.4974356 -2.5187945 -0.5404056 -4.711288 -0.5024959 -2.2096865 4.22815 0.6647323 -0.37611914 -1.2066205 -4.256475 4.797785 1.138272 7.2473745 5.095443 0.69307554 -3.2917273 -3.2262735 2.7440524 -6.2481813 -1.0965226 -3.6268742 -1.8783195 -6.843258 -3.953342 3.0740674 -4.766772 0.45554692 0.054317158 1.1751587 2.6537971 1.9062839 2.3682485 -4.349107 -1.9850864 6.3873944 11.816896 1.0862458 4.13931 4.469923 4.5382204 -0.56347084 -10.268449 -4.940144 -8.283725 8.1416645 9.640483 -3.1550457 4.191845 0.031733822 7.5310636 1.2116284 1.4822583 1.1023165 10.100613 -5.3060594 3.273038 -6.100381 -1.5736284 -1.3267462 3.91939 6.694244	Threo-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[-(E)-3-hydroxy-1-propenyl]-2-methoxyphenoxy}-1,3-propanediol is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted at position 1 by a 4-hydroxy-3-methoxyphenyl and at position 2 by a 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy group (the 1R,2R stereoisomer). It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a member of propane-1,3-diols, a phenylpropanoid, a guaiacyl lignin and a member of guaiacols. It derives from a glycerol.
70789004	-4.1100736 12.63493 5.584177 -4.320341 -3.6891954 -27.391752 2.2459214 -0.03142669 12.989061 6.4905376 2.1129296 -7.4151254 -10.968365 4.4516196 4.2559247 -0.9631704 8.187943 -9.886623 -31.668716 16.320948 -8.960874 -25.447222 -16.17415 -8.990735 -9.994917 5.1016135 7.093383 10.249469 0.92551345 -11.349676 4.0895596 -7.5823536 2.4358344 13.844179 21.070898 4.1085014 -7.6665807 15.666996 1.0664356 2.4592638 -15.664513 7.2119007 1.7801104 -0.05944389 -6.690501 0.52248406 -1.1920227 10.697823 -6.341823 26.474712 12.788767 -2.6399195 13.33906 4.81022 18.006886 2.1324472 -2.4556146 17.059423 -4.20325 -4.598033 9.365428 -11.614976 4.557197 12.233978 -9.824258 -0.70230806 9.996791 4.8613434 -0.41299713 -8.672242 1.747643 7.415199 -16.487999 3.9339278 -0.41998494 -7.0255423 -20.31191 14.351591 0.8355045 4.9112706 -15.051296 -12.430599 -6.9475584 5.391987 9.324199 -6.6822977 11.794866 5.182403 14.261315 -2.5255182 -0.79480255 -1.3242494 -0.26372662 8.165649 -2.3781722 1.0100467 11.96304 2.458274 -4.101215 -5.403485 14.326368 -1.6055081 -20.093212 -4.617559 10.900319 2.2469802 -5.9075446 4.0509844 1.4616505 9.976645 -10.507861 4.346252 2.2296007 -1.9024069 20.50112 -12.670939 -6.8773084 9.036639 13.536096 11.165815 9.558264 4.6082253 -16.771854 -5.3350096 11.083588 -22.633047 20.513565 15.844702 -15.347955 12.189233 0.9652832 9.710908 -21.591637 21.792953 30.176178 2.6065152 4.462353 -3.7181447 28.28146 16.86979 -9.031873 -1.2857506 3.8638322 8.7688675 28.963793 -16.489594 -10.619643 22.377075 -14.442606 2.4258103 7.9397426 7.1913085 -16.608517 5.931618 3.828607 7.362357 26.622635 15.38506 26.45294 -7.271312 -25.215548 -1.1919445 -13.868003 -2.2894895 5.4334106 -5.2655063 37.19458 9.183063 -16.935568 1.23536 9.331395 14.577943 13.500681 -4.206389 -5.7517257 1.6607916 24.404167 21.860666 -6.637295 -4.1111856 -12.412827 -0.49079558 -16.143688 4.9236703 3.7294328 -1.6916777 2.275988 -7.7150073 6.696431 0.704672 12.593999 9.364019 5.3688855 5.3350153 2.0127838 10.59857 7.8288593 3.6131296 4.1234436 1.4665972 -1.1392553 -0.13173617 8.62099 17.263094 7.564646 -2.121643 0.90995204 -0.9663471 1.7234572 10.368698 7.161848 -2.523204 -8.55061 -3.0991333 -3.1118681 10.628885 -6.7663016 -1.6779404 9.945039 -5.812209 -0.90673524 2.262099 -4.0956306 15.618816 -11.220254 -10.891679 -12.278408 8.7736635 1.1987225 8.844533 1.0005586 3.8705425 0.7936987 0.5572524 -0.42827687 -0.4574545 12.517926 0.62119734 -20.004574 -11.851217 -2.0474677 -1.0192385 -2.4799776 -3.4279103 12.8876 0.35583586 -0.22147681 -7.93114 -6.1478806 -1.1845849 9.331891 5.3980494 -7.7667184 8.948331 6.806704 8.427215 2.934076 -17.48325 -7.4627695 4.39313 -8.589477 -10.602306 3.3077016 -1.0362366 3.120884 -4.7143526 10.531033 6.8386917 15.29061 -6.780675 2.1897864 2.9439514 -0.9620699 2.0891726 21.201237 19.841888 -4.6592155 -9.959186 7.5628877 8.203048 -1.6932185 -0.37478095 4.127041 1.1174221 14.214102 -11.485073 -8.788706 -2.675541 16.576197 3.6750696 11.441956 -13.21941 26.752254 -4.8903627 2.8986335 -24.845287 -4.0104113 -5.5241976 13.488491 8.679317	Alpha-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising an N-glycoloyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
25322932	2.6313002 9.500444 3.5533283 -10.224331 0.5242944 -14.858173 -5.559463 7.3208795 -3.9729455 4.9169574 12.198979 -9.912399 1.8909523 -2.8843193 -0.89877725 -6.442169 -4.86309 0.37737444 -8.1199045 6.0971804 -13.115882 -11.066044 -6.453405 -11.99162 -4.429706 4.967225 5.3248644 5.7242455 -5.12101 -10.083479 -5.6151834 -8.900124 2.0346212 7.5658574 2.6258042 8.206532 -0.8942197 9.558828 2.5885277 12.675931 -5.918631 -6.4257455 0.657061 1.6124717 -7.497424 3.4259813 6.6360893 -1.774214 -7.8775764 3.8359187 13.801226 0.11545895 5.1510043 8.856228 6.523134 -3.2341194 5.7813826 -1.7510731 -6.174784 0.21661162 1.3764368 -2.6806812 3.5272272 1.4016623 -2.9861355 5.8357844 6.0974965 3.0461912 0.35683054 0.8976867 3.4509146 1.716989 -4.364622 1.225295 -7.4608874 -4.056219 -5.748918 -0.28306994 6.7112465 4.058117 -6.597505 -11.688169 -4.2210016 2.9174967 5.518683 -6.695639 -1.6641983 7.472214 3.024546 4.172935 -1.5698411 1.6976324 -1.4749589 5.587423 -4.2787843 2.1653836 5.3939877 -5.2657604 -6.2822576 1.387075 0.9364881 3.2546563 -6.004604 -4.7345505 -4.558675 -3.4463096 -1.3527247 -6.1367545 3.5970619 5.553757 -11.060596 -4.648449 -5.7693567 2.5264137 3.131127 -3.1844125 -2.057959 0.2975581 3.9051812 7.6246333 8.766551 -2.9387858 -8.203716 -8.912555 7.5586195 -7.4732733 11.748254 11.8154125 -1.8041658 2.5250401 6.3624296 -3.9351156 -8.227615 6.7138944 4.3351016 2.1010706 0.4832509 -8.634702 14.658961 1.184051 2.782969 -2.784412 2.490357 11.494441 14.617062 -8.875163 0.9134584 11.287619 -4.810173 0.70066404 5.355113 -1.3426571 -8.566982 -3.2634394 1.0286546 0.23523381 8.664455 3.8294692 3.7276714 -1.7657785 -12.43599 2.6623158 -6.671548 -5.799667 4.7009993 -11.227403 11.974365 6.895437 -11.313757 -2.1326215 0.57734734 4.2552724 5.5287833 -4.337826 5.990193 -3.9997306 17.052103 8.595235 -8.1142435 -7.704898 9.552906 -0.28210273 -8.293733 1.2066292 3.3021069 3.5853686 -9.16675 4.237673 3.05372 4.9913974 11.1879635 10.541159 -1.1731465 -5.7818303 -14.486947 0.56154996 3.0655818 2.033338 0.60985714 -3.6229422 -10.455343 -8.030934 5.1222305 7.8230305 -1.663662 -2.9282193 5.7210417 0.91941196 7.2616205 8.250687 -3.6880057 4.8761954 -0.22335812 2.4244356 5.186215 -0.2536646 -8.672633 -1.6763713 1.4416142 0.39895993 2.7643056 1.9429528 -7.53551 0.079235554 -10.05847 -1.4192953 9.809547 -4.125009 -4.333205 -1.4930743 -0.2717122 9.556082 -5.0714903 -4.0860004 5.1338916 2.1451464 1.2280532 1.040846 3.028861 3.2400424 8.481218 -4.0035477 -4.900628 -1.5157954 4.0418057 -5.7801075 5.4120345 1.7025054 -9.028937 6.3614526 7.4668417 9.249603 5.676459 0.2310906 -9.016096 -3.3676085 11.539261 -9.338046 3.5777712 -9.014839 5.762594 -8.431851 -0.13096893 1.697174 -1.8007745 0.72940606 3.2732024 5.5259075 11.305306 0.2655411 -0.27611214 3.1103303 11.181092 13.649718 15.439582 -4.697115 6.958052 1.2098325 -1.5021964 -3.186924 -9.758918 -3.3275728 -5.8893213 2.2720897 10.378126 -0.7557973 2.1012926 0.17244585 5.4026966 -2.2226448 18.28577 3.8038213 6.685332 -6.344168 4.97524 -5.6801558 0.6195199 0.4708028 9.094226 3.4810133	S-(2,4-dinitrophenyl)glutathione(1-) is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of S-(2,4-dinitrophenyl)glutathione. Major microspecies at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a S-(2,4-dinitrophenyl)glutathione.
3007855	0.5389411 0.5090281 0.1417959 -0.24128647 0.633764 0.8645972 -0.40219352 -0.18136767 -0.71577835 0.2935678 1.2558075 -0.74441814 -0.78176284 0.879292 0.662241 -0.64674366 -0.019851191 0.14476967 -0.6644664 0.447914 -0.087915994 0.41341233 -0.07792051 0.71388817 0.54923034 0.31020844 -0.91666985 -0.46306378 0.1876061 -0.7890046 0.39942515 -0.6121542 0.0027131662 -0.041959964 0.32784468 -1.0344229 0.0012456644 0.9688847 0.22116819 -0.05888602 -0.6318582 -0.077503756 -0.8813713 -0.21856177 0.23038888 0.602381 0.6255809 -0.6998019 -0.19909477 -0.12643838 0.26767677 -0.18598068 0.3266833 -0.19393018 0.47701013 0.20476559 -0.61260885 0.0066668615 -0.6801375 0.17589587 0.5010534 -0.1658904 0.22751752 0.019040596 0.19167292 0.43448645 -0.31743777 0.16321963 -0.5405421 0.378012 -0.3468542 -0.3554657 -0.55930865 -0.023280831 0.17086104 -0.10817937 -0.037943322 0.08171792 0.6555853 0.1967468 0.1726807 -0.20173606 -0.84909654 0.36197415 -0.2647044 -0.4765841 0.24055286 0.14680113 0.45748654 0.66616356 0.22156888 -0.8688006 -0.3555895 -0.027726606 -0.31153953 0.45993778 0.4797446 0.19543621 0.41973162 -0.122105874 0.61696124 -0.36207992 -0.32591105 0.2593215 -0.23148096 -0.2398457 0.4235651 -0.01666138 0.6853187 -0.10074349 -0.684471 0.57487965 0.20550664 0.3846923 0.8619807 0.4153533 0.16414046 -0.80909884 -0.5969782 0.16132455 0.71937084 -0.5636786 -0.24908966 0.22027025 0.18560147 -0.4683929 0.53561294 0.32732266 0.2813998 0.5348375 -0.27679187 -0.23415302 -0.05538893 0.07486501 -0.252571 -0.09880549 0.7738917 -0.5232212 -0.23460455 -0.51643974 -0.59940815 0.116549954 0.41518697 -0.5609409 0.27390325 0.7373581 0.2845075 0.22688368 -0.28543252 0.022029575 0.21460019 -0.2220032 -0.91922575 -0.3540912 -0.9118296 0.20907037 0.12166302 -0.0014978945 -0.0771355 0.09321765 0.9016964 -0.0034580976 -0.3858738 -0.05062045 0.7962003 0.039590172 0.34476948 0.311036 0.10757201 0.32137126 0.6590774 0.31852794 0.05055113 0.48209834 0.1594119 0.57161415 0.44288754 -0.18231943 -0.15740465 -0.46752465 -0.22564504 0.024039261 0.14774773 -0.92407775 0.018277226 -0.25590184 -0.8983927 0.67657894 0.49110076 -0.0046587475 0.8115052 0.94876635 -0.48030564 0.20459145 -0.65429795 -0.584579 0.41563538 0.17771295 -0.086446606 0.2751042 0.013289448 -0.84246594 0.3373906 0.49556702 0.16113108 -0.25541854 -0.098443344 0.47237897 0.5334812 0.94787014 -0.8314462 0.4616863 0.41376787 0.23941016 0.0846179 0.19085938 -0.10552517 0.70298886 0.06517697 0.06594187 0.057719007 -1.0557545 0.14034748 -0.74737036 -0.26986593 -0.34470505 0.36880386 -0.850626 0.50940025 0.12020631 0.83747447 0.7286843 0.03803266 0.44879478 0.062903374 0.2347326 0.057601146 0.5019282 -0.16031504 0.12814508 0.8888995 -0.94091225 -0.51095474 -0.012987557 -0.3654529 -0.16069771 0.40072024 0.30762574 -0.5557442 -0.0930808 -0.34872454 0.9707587 0.7828312 1.0303001 0.3702805 0.5458217 0.07626946 -0.1872871 0.16998312 -0.65961874 0.46280336 0.33821255 0.24865964 -0.0900072 0.31275645 -0.08227559 -0.9864176 -0.1434513 0.274012 0.7101642 0.4250396 -0.42921078 0.45043534 0.840209 0.49132288 -0.7568673 0.35973734 0.11760606 -0.15581615 -0.104157984 0.090520054 -0.94469887 -0.70504695 0.48978996 0.78395927 -0.035107173 0.70919603 -0.53172874 -0.38101232 0.096344754 0.33761433 -0.44249687 0.42597088 -1.150036 0.2517791 -0.5505829 -0.8652514 0.03135313 0.42861438 -0.49589932	Zinc dichloride is a compound of zinc and chloride ions in the ratio 1:2. It exists in four crystalline forms, in each of which the Zn(2+) ions are trigonal planar coordinated to four chloride ions. It has a role as a Lewis acid, a disinfectant, an astringent and an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is an inorganic chloride and a zinc molecular entity.
10009567	-4.7867527 8.271975 -4.11445 -3.1735137 -6.9266305 -15.178804 -7.3432555 -3.939845 9.269408 3.0637684 11.326799 -11.502826 -1.9117036 25.073895 10.40077 -1.8205001 14.849689 -3.6440609 -30.124855 13.893584 -3.2504966 -15.669302 -2.0485892 -4.682733 -8.022252 -3.7888699 -3.2327933 18.87741 -2.828175 -8.812949 2.6850553 -4.1912365 4.3084326 14.237569 12.114142 6.3188705 -6.2504625 10.668197 0.8878201 -2.6199439 -3.0096953 9.163398 -2.2051265 -14.892167 4.093761 -11.121499 5.447056 -5.5804133 3.7540715 14.302418 11.321437 -8.047747 8.303198 7.15326 5.7316847 6.680013 -9.491901 -1.8664026 -8.577985 -4.7511544 0.45132434 -5.899507 -7.3602753 12.681068 -5.376905 -5.1375203 6.3509984 10.581526 1.4999104 3.4119947 -1.3044324 1.1217278 -9.845501 3.6442385 0.07612372 -6.936473 -18.454935 20.591785 10.487144 19.337513 -6.981051 -8.989508 -1.6585786 6.692779 4.2447515 -5.53545 -1.0345522 -6.3439674 19.385084 -7.9250264 -6.2030606 -0.40579796 1.022902 2.615094 -0.62054116 4.877913 7.472528 4.3445506 -0.95801353 -4.1065445 3.3195927 -14.447644 -15.647807 -3.5269299 10.644258 5.3755016 2.5498445 -16.829697 -1.5216413 6.0040064 -8.5708885 0.3021648 -6.1791253 -2.540263 16.229069 -4.4693694 1.3203804 0.0733139 7.634485 6.724004 8.139718 1.1952085 -9.55204 -3.409562 13.066541 -21.78244 17.791128 4.143433 -10.744951 9.194898 5.3982806 1.8875933 -17.72331 11.25693 21.72761 9.793726 2.7021005 0.42575324 13.1504545 20.886497 -9.386014 -3.871086 -10.815654 1.9387164 17.543798 -11.86746 -8.738076 8.164417 -11.72744 0.17561375 10.101371 0.08227218 -24.131166 7.526636 -4.256024 6.315608 14.979048 6.6190042 10.011795 -12.339417 -14.297697 3.1830492 -6.361316 -2.519891 11.955302 -7.2041926 26.025135 13.331235 -16.965181 -5.081845 7.4203253 11.993154 8.670924 -1.4661094 -0.81524086 -4.5034866 10.508551 10.851878 -4.2306695 1.476119 -1.2973126 0.38329986 -14.049233 -5.450407 4.5143614 -7.2487373 -14.243268 8.706289 3.079539 2.363739 6.038457 2.2397528 4.844932 0.32008377 -1.0262321 -1.2146926 9.372084 -7.3276615 2.0934448 1.2480348 0.5269837 -7.441147 4.728556 13.994569 2.6698806 3.2696486 1.3215226 -0.6878694 7.6729684 9.192831 -2.1456165 4.739069 -3.3488853 -6.578173 1.9567242 3.1677537 -2.116387 8.570505 3.17228 -1.571124 3.647482 -10.683064 -3.8210783 5.07843 -9.731186 -8.141756 5.646748 -1.4233968 5.9691167 -5.3552585 8.2516365 14.180782 3.1634116 -7.408724 -2.486029 2.546769 2.0406213 -2.135896 -6.8247843 -7.6709313 -2.7012062 -3.6460736 -6.511825 -0.70514965 0.9632129 -5.1300063 5.776738 -1.8924968 -3.855401 -6.070451 2.5374238 3.9192026 1.787827 0.89650005 -0.9243976 4.526738 1.9307277 -9.456437 3.2923198 -3.0314708 -8.057715 -9.304825 -8.175965 4.8982773 -4.091785 -1.6438093 0.1861499 3.5506668 1.6033708 1.0177932 6.109448 -7.078128 2.124218 13.846759 15.792815 -1.9207556 4.450362 5.9837365 5.8163447 -1.3572158 -17.673517 -8.906119 -11.081709 13.340843 10.918657 -10.320919 1.1177796 0.6553192 11.781379 -1.3030467 2.5712185 -2.0569396 21.53326 -5.3348475 1.7142843 -14.319462 1.017173 -3.737905 3.4097078 13.435239	Elloramycin A is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogens at position 8 and 10 a are replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl and methyl groups respectively. It has a role as a bacterial metabolite and an antimicrobial agent. It is an alpha-L-rhamnoside, a carboxylic ester, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.
16211385	6.069214 10.628224 -3.2018645 -3.4985769 3.3297446 -5.2684736 -12.437705 2.5687277 -10.926233 5.973506 10.83248 -7.48284 3.3945377 13.036997 6.0956626 -5.6925807 4.8093853 4.370527 -8.890697 4.732396 -3.025377 -0.79446715 -0.46028933 -5.8690553 -1.2800317 0.302089 -0.94124055 8.104246 -2.661053 -9.20894 -2.1667256 -1.3435712 0.67633474 3.4684274 3.823234 4.322108 3.394 2.1725972 -1.4970441 -0.666672 -2.637508 -0.88165426 6.3417306 -1.997279 -2.9113889 2.7691956 8.610275 -6.141473 -0.40544048 -6.038404 6.872646 0.9118576 4.578459 2.3458111 -6.871565 -1.1078789 -4.6641755 -5.685207 -3.9342158 -2.8508437 1.9162382 -1.5532852 -2.1797185 4.6720705 -0.02736206 3.2119355 -3.4365668 -1.5193787 -3.5578806 -1.4131446 2.5451307 -0.69321024 -2.8466964 -2.4961073 -2.1673176 -2.840835 -5.6250796 9.120626 8.779103 7.9885473 6.3480434 -2.1582272 1.7690527 6.1246767 -3.931138 1.2603371 -0.37066564 -3.1390514 11.269994 -3.6577857 -1.4092494 -6.1566715 1.3946682 -0.3843803 -1.1070998 4.7961755 -1.7717713 0.39127555 -6.5614257 3.313204 -1.4392102 -7.5192094 -4.526343 0.8005375 -0.8827648 4.709887 1.8136187 -3.7043889 2.6134121 4.4986844 -3.610933 -2.0374231 -10.140467 -8.838003 4.7019596 -1.2248333 0.7751678 4.098131 -0.42773354 10.655337 7.0712795 -5.497214 -1.75615 2.4668164 10.871622 -13.543052 8.964691 6.314972 2.8382018 5.751032 5.7690544 -4.074239 -9.350717 2.85424 8.425414 2.0750248 -0.7567632 -6.6006603 0.47028244 5.9756827 -3.5831788 4.7022114 4.9165826 2.1964679 12.347021 -6.154416 -4.7137065 5.8145022 -5.592442 0.060544416 8.361621 -8.253437 -10.792658 2.1998348 -2.8948789 -4.8323483 -1.7941612 1.6683879 4.869104 -8.543964 0.98322797 2.1480942 -7.897616 -3.1523275 6.2974796 -0.7676025 10.911186 7.4504466 -0.4826805 -1.428531 0.75142 3.121926 6.442766 2.5176663 3.8542283 -0.8504338 7.0164104 -0.54662555 -7.953166 1.707412 8.574136 1.2888186 -7.3933377 -7.6369615 3.9019504 0.21251577 -10.819759 4.846577 -4.8222337 -1.6035036 13.016975 1.0694144 0.30145708 -2.3766308 -1.8291345 -2.4763443 3.7287703 -1.5985128 0.30232173 1.3132782 7.388711 -10.221438 0.3320464 -0.4473917 2.320539 1.27311 1.096748 -8.551287 7.606513 -0.4446711 -1.636189 9.225173 7.009349 3.5632715 6.9082437 0.994582 -0.026827537 0.2135706 -3.5518055 -3.946652 5.235601 -7.2661767 -7.1262636 -7.4048543 -8.715934 0.11917678 4.58457 -6.5233765 4.707911 -3.0291843 6.8136015 9.359803 6.3544245 -2.5041385 -1.3760595 -2.380472 -5.1393576 -0.09307659 -1.4146663 -4.1787457 -0.11618011 -10.882717 -5.2403293 0.5310129 -2.7462335 3.0947118 6.1751904 1.6048573 -5.61498 5.9820533 2.8093586 11.5076 6.8837476 -3.0975049 -3.3052711 -2.819124 5.9868054 0.5662186 -3.8875718 -13.979117 2.6495748 -4.111023 -9.457747 2.2356985 -4.9711804 -0.18019748 -0.101011336 2.1853623 3.2890213 6.634957 1.3466448 -4.1748047 3.116893 11.1086035 6.4161344 -2.1804256 2.9390044 9.681385 -0.3853541 -3.8486195 -8.211236 -3.0406158 -5.713824 8.139651 3.6026106 1.538676 6.502311 -1.2543559 3.1854458 2.82151 3.2043607 5.075246 5.435073 -2.5380774 5.9798717 -3.844537 0.3162867 6.0119486 2.5565917 1.2425829	C3-thiacarbocyanine is a cyanine dye and a member of benzothiazoles. It has a role as a fluorochrome. It contains a C3-thiacarbocyanine cation.
11476460	0.803894 10.812247 -5.014388 -2.5628963 2.4654253 -8.062445 -9.495625 7.949767 0.20430909 4.609261 7.687878 -10.023224 -0.77520764 14.496768 2.509305 -4.645919 5.1721983 2.102272 -13.637568 8.342401 -8.636762 -1.8823693 -6.7720356 -6.6022816 -6.5618386 -1.0235833 -1.5086976 7.66688 -3.1561103 -4.894501 0.34248433 3.232923 5.137259 7.1002736 4.035256 3.5199885 6.7759967 2.961006 0.4435075 -5.019802 -3.6014426 4.672971 0.33369815 -3.9070015 -5.9744964 -2.8735955 10.961421 -7.147291 1.5244834 0.686439 8.599996 -0.18218967 5.264773 5.2388334 -0.19021048 -0.42882925 -3.2253246 -6.709119 -7.985314 -3.3434987 1.3172972 -3.10014 0.0015988797 6.2081723 -2.4687815 0.4189688 -0.5346083 1.7948626 0.19065553 6.219097 -0.35090894 1.5171869 -4.8609247 1.0520273 -1.3241785 0.022571236 -6.6594343 10.064818 10.122714 7.878498 2.1362033 -4.673527 3.7082827 2.809943 -2.4971197 -1.1072685 5.682623 -0.26927286 13.188863 -8.554887 -6.982578 -8.724817 1.9365181 -2.147658 -2.1878343 2.502664 3.3927193 -2.4638314 -2.2115698 3.2317975 0.5049531 -4.2295113 -8.70949 -2.4034846 4.266412 1.6223046 2.6110387 -1.6504319 -0.85193485 7.8609233 -4.623122 -2.2129233 -4.601168 -5.4226685 10.672835 -6.2021036 1.0775704 1.7856147 6.3256617 7.969484 5.856531 -3.3301897 -13.26517 0.12734559 9.644998 -7.840801 14.300873 7.801077 -0.20089939 6.210516 7.2244854 0.84472454 -13.450653 6.2087326 17.009218 3.8765583 3.5035286 -3.3856606 6.1579485 9.939417 -1.3797375 -0.25520402 0.32336003 7.3581166 12.231762 -9.46472 -6.1798196 9.693632 -11.965574 2.8831077 12.814645 -4.6392207 -15.370011 1.8534393 -4.866194 -1.196756 7.6261377 7.0959935 4.020013 -10.003289 -2.2725616 -0.9773452 -12.983615 -1.4778478 4.51978 -8.82646 18.108894 3.6523266 -3.9050908 -3.5407982 0.35995647 -2.4214997 14.173084 -2.7018785 3.6110234 -4.878481 6.30203 0.78650856 -0.34803304 5.264342 5.986418 -0.8750262 -4.3862815 -4.784448 8.846759 -1.0571873 -4.9489985 4.2312984 -0.7223135 -0.6859259 13.504873 -0.67433935 -0.5243112 -4.258414 -3.8872828 -1.0073614 0.5284626 -3.7883441 -1.6043472 1.0935318 3.7264116 -10.231038 2.6638763 4.575497 1.1603016 6.919729 -1.0802753 -3.9396858 9.817544 5.6875763 0.9917204 8.7456665 5.7199025 7.5867243 5.856359 6.913853 -0.58377415 5.652523 -2.9803882 -1.9862643 2.7090402 -18.038454 -8.3290825 -3.289175 -10.205839 -2.7789083 6.0581455 -7.4748397 3.1265426 -4.7951 0.03366463 10.539458 4.149324 -3.6051219 -2.3178596 2.1492705 1.578532 2.0449429 2.5519598 -0.891631 1.0564762 -11.5863085 -9.258479 1.3841951 2.0033593 -3.1188874 7.169373 1.2845825 -5.883551 -1.6985873 6.584755 7.732702 8.747553 -1.0217845 -6.628873 3.1733985 4.8393583 -10.035289 -0.30193767 -8.785349 -2.812325 -2.755862 -8.668886 5.2360363 -7.894151 -2.8266673 -2.127181 -0.31315577 1.8401794 4.8074484 3.3588152 -0.009950399 3.9206812 5.753673 16.873281 -4.536239 2.5486073 -1.329347 -2.8331516 -1.0436134 -6.3758616 -7.6863155 -6.083312 8.170341 4.8174477 -6.533291 1.592767 -3.3645222 4.8351426 -2.091147 2.389088 -1.4224826 10.102009 -5.877797 3.8164482 -8.179744 0.8353534 4.97839 0.4132861 6.065369	Tedizolid phosphate is a phosphate monoester resulting from the formal condensation of equimolar amounts of phosphoric acid with the hydroxy group of tedizolid. It is a prodrug of tedizolid, used for the treatment of acute bacterial skin infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has a role as an antimicrobial agent, a protein synthesis inhibitor and a prodrug. It is a carbamate ester, an organofluorine compound, an oxazolidinone, a member of pyridines, a member of tetrazoles and a phosphate monoester.
91666449	2.3480422 6.767344 0.93241113 -5.5208316 0.83503157 -6.67078 -0.9175962 5.621598 -4.7610564 4.5425205 6.8564916 -8.204944 1.0769242 0.12286565 -0.82381254 -3.8742788 0.6936739 4.308668 -10.954668 2.912116 -5.940937 -4.6862116 -2.2951822 -10.366182 -4.682937 6.460084 0.8747547 9.10485 -5.28002 -5.3107376 -0.3647427 -3.4197497 -0.33636758 6.0605164 8.613259 6.3985715 -2.5590446 11.262354 -1.677419 5.7273364 -2.9813447 -5.832206 -1.8645614 -3.2981243 -10.887371 0.9363455 -0.5359138 2.1812859 -1.8072038 4.883431 7.596552 3.2009335 5.557665 5.939329 5.5264754 -5.8765817 0.5389207 -0.6170187 -1.0722244 -4.7084966 -0.4257648 -10.243398 2.9340782 13.080386 3.2862782 1.6766088 0.35659343 -0.9892835 5.0043864 -2.8149488 1.1191362 0.9358387 -6.8232245 4.9223785 -1.2520548 1.2634178 -3.3124895 6.821626 1.8722271 2.1225932 -5.062058 -2.2412035 0.43474773 6.296624 1.214025 -1.3509734 3.7391617 2.8981712 11.212914 -5.5021205 1.2441982 4.045326 5.809062 -1.5658791 -0.96590304 0.09412454 3.0426624 -0.99736476 4.7606783 4.832792 6.30253 4.2376456 -6.5177493 -2.3361301 -7.6822343 3.425776 0.49211425 1.356898 4.0190654 9.117432 -5.7896833 2.2692857 -8.187207 -2.2378166 1.1689452 -0.3467674 -2.4755073 3.5803742 5.498951 8.267452 10.721329 3.101936 -7.519898 0.24999288 3.8526347 -13.44451 8.637553 11.819845 -1.6531678 6.945256 10.511778 -4.479454 -5.5649943 4.6583257 8.816226 -3.2764747 5.5118484 2.2286928 14.525887 1.3420476 -4.8173475 1.0736561 0.923465 6.0274315 10.910916 -15.07386 -4.754706 10.840336 -8.583137 2.0169203 3.1965854 -0.44972354 -10.057333 2.4784203 -3.457035 4.05211 6.724868 10.746106 14.161491 -2.0162477 -10.054319 3.1466954 -6.0922966 -6.1568904 6.2087297 -1.2744343 7.9696493 7.4322834 -5.4161644 5.121904 4.118361 8.847051 0.6821714 0.8363437 -2.485012 -0.7739523 14.456094 4.851477 -7.940771 -9.270435 0.94650084 0.6398967 -5.334729 1.0670762 7.944299 4.4037585 -1.595927 -0.67634904 4.8219633 6.4803834 3.6371694 12.477879 -0.037969686 -2.587005 -0.4268721 3.754771 4.196063 4.9120455 2.8780186 0.6141306 -6.5479493 -0.45838305 5.025794 3.9898293 3.0448074 -4.700392 0.89036673 -0.35701424 2.764143 2.7371624 -2.5195181 0.8060193 3.6317344 -8.010154 1.9606405 -1.4167684 -5.4066567 -1.2216688 10.198822 -2.8220923 -4.5487094 5.0429153 -4.989252 6.2640824 -15.303347 0.717718 -5.920581 1.6354005 -6.0121646 5.4548726 1.641354 2.8625035 -4.8543477 -3.7418625 0.83833724 -0.51428723 10.804694 -1.6447945 -5.323415 -1.6883572 -1.2340752 -1.4921366 1.8540592 -2.3653746 4.334042 1.7351291 -0.6123925 -2.4861448 -3.450203 5.7918434 6.801058 -0.28905612 -1.5035439 2.5920494 1.716781 -2.114916 6.360271 -6.8329005 -5.993763 -2.638347 1.4410441 -5.579555 -0.9729682 -3.1074362 5.2520447 0.3490143 3.770745 -5.988465 6.3978224 -4.45954 -4.6459193 -1.5001701 2.7164004 0.13802823 2.9454055 11.221688 -3.5454302 -4.795904 4.919593 -3.7296038 -3.9365149 -0.2973786 -3.5510843 -1.5197526 7.668224 1.9047931 1.4351301 -2.401693 6.1624575 3.9682188 7.389055 -0.27671874 5.631144 -2.3468356 2.158188 -6.420969 2.4572246 1.6776863 4.9457407 5.449419	(9Z)-12-(phosphonooxy)octadecenoic acid is a carboxyalkyl phosphate that is (9Z)-octadecenoic (oleic) acid carrying a phosphonooxy substituent at position 12. It derives from an oleic acid. It is a conjugate acid of a (9Z)-12-(phosphonooxy)octadecenoate(3-).
86289599	7.134305 6.1172776 -1.8313437 -3.4857316 -4.8720536 -6.963313 -4.340684 1.0513363 1.2641771 9.288865 6.4910836 -7.2725773 -1.9189246 8.953388 -0.14348167 -0.4086952 9.886445 -2.5549307 -9.476393 6.1483665 -8.787015 -9.281668 -9.067253 -2.6035824 -9.2613945 3.4584365 2.9021733 16.230877 -1.2591623 -7.380577 0.1750218 0.6728699 -1.4359119 7.8299656 11.859224 -0.08599835 -1.8485878 5.4817586 -6.0425467 2.910782 -6.148468 0.4750842 10.929987 -0.24771334 -3.8747723 -2.1194017 3.2322125 -1.4739226 -2.388754 5.5035367 6.358946 -3.754265 6.3224134 -0.24276896 3.1673317 6.1608315 1.4659209 5.007287 -1.6698421 -0.602915 5.912332 -7.497394 -2.8744373 11.004747 -3.9761858 -2.6371126 3.5513368 5.2583613 3.4929452 -5.138957 -4.5886655 3.9753637 -6.394743 -0.9549798 3.2988868 -5.9957924 -3.7425964 8.90308 3.7139454 4.2217093 -4.181925 -3.2548954 -1.6225814 7.845253 2.7079542 -7.2719913 4.4269238 -3.2463386 11.761926 -6.008456 4.1734095 -0.3760503 -3.716035 2.5487359 -4.394417 5.431434 -1.49161 1.0635226 -4.05004 -2.57476 1.5242897 -8.393149 -9.390515 -0.042550184 5.4589443 4.6669207 -8.560161 -7.325047 -5.991743 8.971812 -9.516673 2.0660555 4.3831367 -0.26070923 7.2880974 -6.2561316 0.06276229 -0.5796894 6.6709394 8.231245 5.4538507 2.6329894 -5.092828 -2.96409 6.4088845 -11.040592 10.806289 5.430557 -5.345234 7.132804 5.555713 1.2964268 -9.726423 1.8874693 8.393846 1.7136194 6.87653 3.9678848 9.645619 7.199704 -5.772506 0.828469 0.966025 6.691305 1.8304812 -4.496749 -6.352212 6.54973 -4.871809 0.476019 -2.82491 -1.536503 -8.106153 1.765718 4.3176084 -3.2798254 7.525271 4.3204794 7.225017 -3.4445264 -9.836923 2.7574737 -7.0629697 -5.390299 -10.872956 -4.902475 9.620408 3.0625756 -6.2014003 -2.396397 -2.2261853 4.7181697 1.5121567 1.8710508 -3.0037122 -3.6031022 1.2102398 10.179635 -2.3829792 0.6568595 -1.0673243 5.6449337 -7.320938 1.1550843 5.62607 0.0054860488 -1.4252017 -0.65038425 3.91503 5.102268 8.226202 9.150676 4.656164 -6.632334 0.41677907 4.004781 6.9304013 1.8808744 2.5089622 3.5628471 2.6025755 0.9881285 6.860304 8.223896 5.149674 5.0168915 3.4764593 -0.21239787 2.6507587 6.3267074 0.4704401 -2.2630098 -5.406027 -6.2752905 2.1538227 2.6249766 0.33585247 -5.536963 -1.1299622 0.053724363 4.4436874 -5.683202 -4.3760977 1.712714 -1.7848934 -7.8028083 -4.7485332 0.824489 -2.7421248 5.801499 0.1856029 -1.2424996 3.2268102 -0.3625808 2.547851 3.674232 6.05946 -0.11447409 -0.6188334 -8.022825 -5.328503 -2.3972862 -4.6339145 1.23566 -3.7238882 -1.0011963 -1.4792154 5.5497103 -3.139533 -5.9420614 5.594885 1.3985163 -3.0630596 3.998634 -0.34034622 7.524468 7.7128706 -5.3772793 -0.13081494 1.9111373 -4.65832 0.08834469 -4.272918 0.22025171 -5.149334 -2.5184698 2.0961955 -3.1093397 6.8263803 -1.2345388 -2.6856701 -1.987639 -1.5253732 7.311839 9.09443 -0.32029653 0.11781433 -3.0568132 -3.041079 -8.047002 -10.264112 -3.560903 0.33999544 0.10538533 2.085838 -8.4723 -11.173074 -2.6179743 11.010704 3.8535342 4.354277 -1.4289724 13.033193 -0.431606 -4.305136 -12.644397 1.6470355 -2.8761039 3.242731 5.884026	3beta-hydroxy-7-oxo-5beta-cholan-24-oate is a steroid acid anion that is the conjugate base of 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid.
7418	-0.90579724 2.4999573 -1.8492343 -1.6895099 -0.7705845 -3.4127264 -2.5661895 2.4052203 -1.1623244 1.2439947 1.9071348 -3.1686227 0.64993334 3.05882 2.019849 -0.8344075 1.6670598 -0.1111521 -3.6849656 2.2457619 -1.7485979 -1.7771282 0.41689214 -3.2672465 0.80032164 -0.48127264 -0.4033113 3.0420065 -1.7671279 -3.1814122 -0.5309559 -0.83461744 1.634308 2.6690357 -0.38193104 3.310762 1.4025823 1.1189259 0.07076157 0.8701553 -1.5597762 2.4182796 1.2146678 -2.8735218 -0.9600577 -0.9181879 3.4674401 -1.3199325 -0.5424496 2.3893054 3.3030887 -0.7412174 1.197334 1.8019304 -0.07105592 -0.7035632 -1.8683715 -2.6815002 -1.4421742 0.11975095 0.23264748 -1.1106728 -0.24007642 0.8535311 -1.6657078 1.2645171 -0.22005248 0.5875417 -0.6466215 1.1630682 1.3802319 1.2932252 -1.3993006 -0.40589193 -1.4311979 -1.174581 -2.617621 1.8201848 2.9629881 3.2980602 1.3513834 -1.7587312 0.8258361 0.079972 -0.6812042 -0.8773546 -0.0003272444 -0.7838966 2.676049 -0.64239943 -1.2844769 -2.244972 0.16685766 1.2693487 0.86855894 0.68970346 0.98566544 -0.3180523 -3.620474 -0.3456633 -1.6666548 -2.693467 -2.4172223 -0.73802733 1.232749 0.081652015 -0.5371442 -2.4715505 0.5483283 0.4459499 -0.34154084 -1.3529477 -1.8532394 -1.7188447 2.221793 -1.7023933 2.66834 1.2317588 -0.056160316 2.854567 0.3133064 -0.55947447 -1.3300188 -1.262628 2.9416986 -2.1370578 2.563922 2.049874 -0.07712475 0.570069 2.5644052 1.5144179 -4.1758204 0.62500304 2.4749737 1.6704255 -1.2669269 -1.5713053 2.0787854 3.3210096 -1.540379 -0.36461553 -1.4550002 0.86979944 4.6704707 -4.2193995 -1.0843693 0.81415606 -2.9341815 1.4866805 3.2599092 -2.8786898 -5.570429 1.0616243 0.38358572 -0.20002106 2.220164 0.17977558 1.0163548 -3.5582657 -1.1319945 -0.8220702 -1.3340238 -1.1203991 2.331924 -1.7810185 4.3249793 2.1170008 -2.2317755 -1.3537796 0.44019184 -0.7352982 2.8770483 0.18015735 0.9182768 -1.3864894 2.6317344 1.773768 -1.9549867 -0.16351366 3.723191 -0.19142178 -3.069983 -0.29075426 1.225026 0.38491344 -3.7010925 1.3634204 -0.8023918 0.60516363 3.3503516 -0.8240572 -0.10303296 -0.60577345 -2.757828 -1.5741062 1.5988992 -0.3043178 -0.28254232 -0.8291262 -0.918616 -3.5050952 0.091800645 2.0877516 -0.9794831 0.75033426 1.6863455 -1.5417168 3.1783419 2.4055417 -0.42062813 3.6643019 0.6533166 0.26561695 2.7799382 0.14923143 -1.6352519 1.2431747 1.1366313 -1.8783937 0.7635908 -2.3421874 -4.494011 -0.51464844 -3.4612017 0.29338577 2.4480102 -0.04705791 0.46655744 -1.686235 1.563083 5.357781 0.3095171 -1.9178816 -0.7460096 0.18640894 -1.2850872 0.25774926 0.24072853 -0.68242836 -0.08544834 -1.365746 -1.9028157 0.857142 -1.3485109 -2.592516 2.2913234 0.5803521 -2.6901214 0.64128715 1.4130684 3.088069 1.6149255 -0.7763255 -2.0253768 0.18910149 1.8993481 -1.1532304 0.6171352 -3.2608802 -0.7639092 -1.3263643 -2.7395818 1.3604071 -3.645376 -0.25581303 -0.21604167 0.13730448 -0.19626674 1.5074219 0.60007364 -0.54868263 1.0252678 4.191252 3.9414904 -2.656969 1.134398 2.8191872 -0.15459743 -0.010260075 -3.4570162 -2.2008097 -0.99208593 2.8376489 1.4812217 -2.0572588 1.8358699 -0.004276678 1.9031116 -0.1700995 1.6082467 0.17971057 2.893453 -1.6509693 0.06175421 -2.9073822 0.9937432 0.12255802 1.0485787 2.8975968	M-toluic acid is a methylbenzoic acid carrying a methyl substituent at position 3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a m-toluate.
86289088	2.6577778 9.303642 2.5801837 -4.881627 0.44278544 -16.630945 -2.471303 7.225013 4.5079846 3.830621 6.200806 -9.031499 -4.286333 3.5147095 0.22841367 -6.142715 1.5198619 -2.5163527 -16.261835 7.190802 -10.110347 -10.858115 -11.156127 -6.5388203 -7.4733377 2.392514 1.5291728 5.3180146 -1.9301479 -9.444441 -0.95283055 -4.1996365 2.731462 6.278865 10.59826 2.4614203 0.19023624 7.6947756 2.2108123 4.565237 -8.958296 1.5413749 -1.3377763 -0.77261436 -7.69203 2.5550182 2.7012043 0.53912485 -3.274632 5.752355 11.69763 -1.2972862 6.749472 6.126955 10.206229 -1.46035 0.73427814 -1.7395406 -6.423352 -3.3441606 3.9311337 -4.854076 3.5288582 3.327736 -5.100896 3.2890418 5.147608 2.8287234 1.74437 -1.4688365 2.7847383 4.6523724 -10.155372 0.582165 -4.82586 -0.67265075 -9.782026 3.5131857 1.104366 5.287061 -5.7899723 -9.388844 -3.2549925 3.1122723 2.5670397 -2.5891793 5.550803 6.8454204 4.2592144 -1.4269998 -3.2346637 -0.23528995 -0.4148118 1.610527 -5.341343 0.5248737 7.325977 -1.6656907 -1.8901645 -1.2017843 5.4432526 1.1093554 -9.671063 -3.1212769 0.5057954 -2.8320665 1.9366722 -2.3385015 2.1750228 6.8298726 -7.238936 -1.7946128 -2.8210795 0.39791408 11.037778 -2.8628526 0.8192936 -0.037143692 9.042734 6.0192313 10.551481 -3.9406796 -12.875933 -1.6537545 5.449371 -10.741053 15.608913 10.900576 -2.5736158 6.540149 6.2945495 1.813905 -9.866119 11.08299 14.796037 2.688051 5.11062 -2.7889035 14.205201 6.4381795 1.0052589 -3.2630894 2.2640696 7.5883293 15.106527 -8.133068 -1.9505072 13.024582 -8.018035 1.3541934 8.333574 1.6134019 -12.198377 -2.3408694 -0.6783898 3.4106095 12.817615 7.010244 9.824878 -3.9113405 -11.369028 0.9602611 -8.785409 -5.5834866 3.554927 -11.346447 18.981161 5.2964506 -8.774136 -0.57074267 2.4399538 4.280705 8.330704 -2.5885587 1.3279419 -2.379608 9.341147 6.5038743 2.9121659 -3.8778925 1.3345716 -0.083693966 -5.2722187 -1.4322989 4.231638 -2.7060614 -1.5414714 -1.6249787 2.627151 1.0681206 10.537766 6.021968 1.9364456 0.8257239 -6.837029 3.5103827 1.9171473 -1.1653521 -1.729563 -2.295704 -6.2238693 -5.438614 4.7709975 10.25497 1.8310248 1.2252184 3.7902803 -0.36131728 6.9114227 7.9282746 0.9259495 0.029665273 -2.5634265 2.0873547 0.35050988 4.7052197 -2.892802 1.1927834 4.2387 -0.40355194 -1.2099384 -5.8814106 -5.994293 4.2676287 -8.03864 -6.1252255 -1.985346 -2.4253376 -1.6963658 -1.120016 -1.0873119 5.625241 -2.9902637 0.06243694 0.6254447 1.2468193 10.217903 -2.5493221 -2.1807761 -1.1080161 4.212059 -3.1034703 -4.7518225 -2.3711028 7.297621 -2.510158 1.5829713 -0.31648183 -2.525382 -1.1636823 8.178532 5.132642 0.51178765 2.924784 -0.54811054 6.12307 3.498112 -11.361358 -1.5080999 -2.8838992 0.08857435 -4.889778 1.7110817 0.7715341 1.2862022 -1.0795772 1.9691088 4.0211687 5.081233 -1.3670995 -0.28695017 4.780858 9.130958 2.701807 12.842725 2.743421 3.8524265 -6.184706 -2.2735012 2.7604942 0.19385764 -5.0139832 -3.5131774 -0.38019913 6.983029 -6.31097 0.35814714 -5.0250444 3.7657964 -3.0823264 10.6309185 -0.9539186 9.160837 -5.313672 1.6079373 -8.871466 -3.2328823 1.5539213 4.8853936 4.1089077	SAICAR(4-) is an organophosphate oxoanion that is the tetraanionic form of SAICAR. It is the major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a SAICAR.
57339249	1.5377407 5.7384133 0.4245927 -2.8153334 0.473823 -2.3968422 -5.4677987 3.3774712 -0.35115218 2.744135 5.7041383 -5.8220067 -0.802901 5.4000587 0.76549286 -2.4317775 0.09207593 0.15419418 -5.2086506 2.6177216 -4.0708175 -1.9278681 -2.8709304 -3.1979477 -3.134089 0.19904834 -0.21896893 3.3109715 -2.4776049 -3.7007236 -0.45135188 -0.92254245 0.8113785 2.1765497 1.934204 3.08171 0.62057275 3.4403644 -0.24793085 1.0011525 -2.3894377 -2.008362 0.3139785 -0.1605755 -1.9599687 2.8164108 4.457955 -1.7010996 -0.27459556 -0.12134777 3.7195957 -1.2827677 1.8454843 2.7850971 -0.041954212 -1.8927464 1.6429648 -2.0604022 -3.7535164 -1.4202509 0.59576476 -1.543445 0.91058916 0.44174632 -0.20823778 0.5934136 0.9586843 1.2855272 -0.7407036 0.25995848 1.2379974 -1.9578855 -0.8361002 -0.32032055 -2.360164 -1.8322583 -0.6880992 3.445914 5.547029 1.4546574 -0.68438363 -3.5054724 -0.3311425 1.7014003 0.2227918 -1.0135611 1.0361133 1.676695 4.0547166 -0.7557522 -2.3552318 -0.71198785 0.98144567 -0.545945 -1.628984 2.19303 1.7212334 -0.6834463 -1.1297319 1.9547877 -0.71331596 -0.21181202 -2.815665 -0.22986643 -1.6256243 -0.28226146 1.6570101 -0.45651805 1.7907397 1.3918694 -3.760854 -0.18936142 -1.5190799 -2.0237837 3.0166 -1.8486528 -2.3193715 0.811069 1.576675 4.0083375 3.6033173 -0.16192378 -5.2000394 -2.2547116 2.6090307 -2.510381 5.3332596 2.8115933 0.05713284 1.515786 0.86923194 -2.3177416 -4.4909377 2.025038 3.2212985 1.9693621 2.0774534 -3.0866163 5.605354 3.5495424 0.13402344 -0.34967226 -0.12944259 3.0135875 5.5935564 -3.1774006 -1.9104102 6.4759455 -2.494089 0.31044075 3.4757736 -1.2224443 -4.1900377 -1.3700576 0.31299615 0.22909698 2.9515321 2.5719876 1.8932416 -0.47107494 -2.6913433 0.3246796 -5.682934 -1.1539052 1.983886 -3.7862196 5.521559 2.9639797 -2.3262484 -0.77057827 1.8239053 0.23724353 3.9711516 -3.090828 2.1767075 -0.9268954 4.675361 2.7291484 -1.8135995 -0.30671972 1.2635218 -0.41497725 -2.312208 -1.4745805 0.9551319 0.22103411 -2.1673908 3.1175454 -0.19248806 -0.3780755 5.2169523 2.9590106 -1.4657494 -0.8193903 -4.043998 -0.22267224 -1.5207596 -1.9221876 -0.14541163 -0.13375208 -0.5145034 -3.0419228 1.3772987 3.0744987 -0.16741806 1.215612 1.0038192 -1.9291356 3.4233315 3.297297 -0.6026503 3.150908 0.8169579 3.5790956 1.0449091 -0.98419166 -0.17657351 1.6525917 -1.2559385 -0.883743 0.5784715 -4.3546004 -3.5876338 -1.4568342 -2.9440923 -1.5984514 5.344301 -3.978365 1.4694685 -3.6249518 -1.1639197 4.004317 0.72237897 -0.15193099 0.98034906 0.38693416 -0.74084467 2.0124452 1.6729255 1.1009679 1.9168265 -4.9747567 -3.4356802 -0.049263805 2.8764515 0.011171445 4.857915 1.3766395 -3.1975951 1.6640629 1.9850773 3.204105 5.27329 -1.4999555 -3.2224715 -2.1395922 2.1666512 -4.2329345 -0.64619327 -4.8347335 1.7550337 -2.1669786 -1.0860515 2.1119635 -1.3573611 0.024653818 0.05214552 0.99663216 2.0798557 2.2517 1.3289717 0.63641083 2.81476 3.8968394 7.2203135 -1.3821253 3.3338528 -0.54531425 0.45290065 -0.55413854 -3.1693063 -1.9067686 -2.260528 0.32287973 4.2935376 -2.1375465 0.16717172 -0.6598876 0.85396576 0.37019873 3.9728482 2.295948 3.102378 -3.7947655 3.567295 -2.196363 -0.6900349 1.4913963 1.4869843 0.957574	Metronidazole(1+) is an organic cation resulting from the addition of a proton to metronidazole. It is a conjugate acid of a metronidazole.
35023177	4.074117 5.5206428 0.8924553 -3.3075194 -3.3131125 -5.908389 -2.8928583 3.0847096 -3.17342 8.605158 5.4615183 -3.8642159 0.8475902 4.9063873 1.5408709 -0.09321686 9.513209 1.9971087 -13.013932 3.751974 -4.129314 -7.267248 -1.6117426 -10.069104 -6.9412646 5.1409507 3.8192377 13.263259 -2.4893594 -4.5594273 -0.6074026 -3.0254385 0.70582855 8.33193 12.137698 4.505412 0.33327228 8.427235 -2.6828544 3.3859503 -3.0479317 -3.9938295 2.8087614 -1.2113632 -7.455951 0.5584628 1.1349013 2.1251867 -0.93825287 6.5594864 5.9888577 0.71348286 8.017177 2.963976 4.2499886 -0.71733767 -0.5712286 2.0423934 0.39218 -4.526642 3.0594697 -8.756931 1.0192156 12.715933 1.2620174 -3.054728 2.0486445 0.786269 4.171866 -7.713675 1.3272905 2.844385 -7.2927914 3.771709 1.3927635 0.0020458251 -5.3481765 8.331293 3.0792663 0.06274465 -4.8674483 -1.5250607 2.5868535 7.545742 2.4992301 -2.988354 1.9651053 0.26134038 9.509377 -5.6235647 2.2130942 2.408349 5.917728 -0.5228772 -1.6419743 1.1549397 0.91300297 0.5638127 2.2220688 0.52886367 4.845977 0.75751466 -5.1056404 -1.7724061 -1.1293734 5.4835324 -3.455096 2.6250849 3.1239464 8.789524 -6.6166096 0.36589503 -5.968215 -4.8428073 1.3901417 -2.5849257 -3.8191884 6.0508046 5.824833 7.031939 8.100347 1.5943018 -1.7491689 -1.044861 4.865763 -14.799848 8.102517 9.278662 -6.1020393 9.1849375 6.6847444 -3.787009 -7.9718986 3.8425698 9.182896 -0.6906636 3.8190856 2.8453598 11.425203 4.6895924 -5.0867352 0.5764313 2.2623916 6.2435527 9.657397 -12.322228 -6.291016 9.898086 -9.197926 2.1213212 1.0220666 -1.6358624 -10.363018 3.9096932 -2.054467 1.8301727 5.176898 9.209225 13.55874 -4.033854 -12.179974 3.4063306 -4.2910695 -5.3753357 0.9761588 0.24449182 9.303534 10.218453 -6.499994 2.2469728 2.6143582 9.039671 0.87896156 2.0218272 -0.5845235 -0.62502176 11.470536 6.789753 -6.0216823 -1.6294318 1.9360865 -0.39268017 -7.2901363 1.5472378 6.117657 1.274084 -2.2270145 -3.5706263 2.6430228 4.7882257 4.5364137 9.406057 1.4419729 -2.5322022 3.0184271 7.713644 4.9412975 2.4164276 4.6449904 3.811499 0.03033793 0.5144439 3.807223 3.1492794 1.5595084 -3.0337074 -0.024791818 -4.6741805 1.8617632 -0.043021448 1.3218001 2.8244548 2.1075149 -7.3805532 3.2309883 0.9352306 -2.0451415 -4.0156145 5.3350754 -3.0821793 -0.5541542 3.2658443 -4.4206247 5.618474 -12.454692 -1.2642796 -7.547146 2.3748448 -1.8221573 3.1530533 4.525809 1.0585651 0.15009215 -2.019809 -0.35342097 0.56284153 9.546742 -1.0247892 -6.1146274 -6.3554945 -2.574108 -1.2099147 0.5178442 -1.6389679 2.9269147 3.2443144 -1.1930685 -1.1018685 -4.566193 3.3291688 7.3349857 2.966363 -2.0086415 4.0940123 2.9386976 -1.6675532 7.466876 -6.263106 -7.677443 -1.7496443 -0.30350018 -3.2586124 -3.2477345 -3.9484076 1.3003273 0.44411147 6.7891474 -4.867554 7.4360747 -1.773634 -4.5843334 -0.85926455 1.592206 1.3771807 3.4910266 8.366313 -3.7319746 -2.056537 3.03 -4.059723 -7.19705 1.7439592 -3.2021294 -1.2782165 4.9206915 -0.42575872 -3.2604947 -4.1248684 8.066486 6.110615 4.646729 -1.658683 10.39847 -1.5192573 0.712309 -8.729507 3.661681 2.2034485 5.0595226 3.7895396	Carboprost is prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has a role as an oxytocic and an abortifacient. It derives from a prostaglandin F2alpha. It is a conjugate acid of a carboprost(1-).
11268094	0.88246405 6.4156337 -4.618658 -4.145175 1.9153657 -3.9126976 -7.2343693 3.0423837 -4.015294 0.4371301 3.99154 -3.6866434 0.2515061 5.4854913 -0.9406221 -0.5641159 6.891853 0.18042459 -8.98725 7.6878333 -8.388014 -3.9126883 -1.6046846 -7.6250362 -2.3283908 -1.5046822 2.8741813 5.264703 -0.36152023 -1.8709482 0.5562455 1.6032399 4.7533736 6.9694595 1.5188392 4.6377044 5.610023 2.6261995 0.22764869 -0.10299897 -4.57276 2.2187269 1.72921 -2.566622 -2.5160956 -1.9101214 5.8134007 -4.448278 -0.86062044 3.317696 6.112296 1.9892952 3.8849313 3.6662917 -1.8383002 0.87092394 1.0480875 -2.3289812 -6.182005 -1.6007352 3.042742 0.35246372 1.9993018 3.0853283 -3.1787686 3.5183928 0.9812746 2.4347992 0.30675465 1.5414929 -0.3291934 5.053361 -4.741361 -3.0828867 -3.0781627 -1.7626255 -3.069702 5.263575 10.310287 7.337975 -0.6725451 -5.72815 -0.84972316 4.4004636 2.7357469 -5.4231744 1.1667999 -1.2410176 11.477607 -3.0094163 -4.990788 -5.42724 -2.3616607 3.792085 -2.184159 4.0984197 0.012579456 -3.4473984 -6.9288516 2.1710432 2.3392475 -6.4166756 -7.5991006 -4.7897463 4.6300197 0.665792 -1.6650047 -2.6318367 -3.2241278 5.9481554 -4.629693 -2.7957582 -1.0371544 -0.5716435 5.5624676 -8.972 2.0725443 4.1764755 1.9367437 7.1785502 3.1176298 -4.5670075 -7.377501 -2.6140006 9.012191 -6.4638066 12.601524 5.2525845 -0.27757692 5.0578103 8.243003 0.6605215 -14.273405 8.451197 11.862518 3.2159722 0.04977134 -5.974886 5.423381 8.294094 -0.85238355 -2.9634972 0.56544757 7.389894 6.3177953 -8.481525 -4.3597383 6.387301 -7.942706 1.874235 4.083145 -1.8738627 -8.684634 2.1591382 -1.015871 -5.501928 8.699604 1.7383373 1.7979143 -8.662271 -4.57514 -2.4883294 -8.916079 -1.9170521 1.2585652 -8.284444 11.368231 2.1474175 -2.9214022 -4.140279 -5.139686 -3.5142994 10.266375 -2.8593118 4.8596706 -4.0406938 2.6159117 2.8415842 -2.8427355 2.1091106 8.49416 -0.22840212 -2.376191 0.60911244 8.208898 -1.6591766 -5.514918 2.0265408 0.5770216 1.938405 12.380198 0.38351145 1.1647995 -5.5295568 -5.5499973 -3.0121207 2.6927662 -1.8913788 -0.8946778 0.45163804 3.029091 -6.7397366 2.4179308 3.7070239 -1.8994207 5.4552703 0.62283707 -0.06502201 5.307842 5.8733487 -0.34901202 6.91773 3.1180274 3.6415858 10.516921 3.2084665 -3.1884782 -1.2360134 -6.2431736 0.4956515 5.971202 -5.527136 -9.590973 -3.3605695 -6.0155935 -0.8006573 5.0469093 -3.8478646 1.1081979 -1.3435663 -3.285148 6.9106507 1.8148569 -4.0119 -0.46206924 4.5940075 -1.4352196 3.462347 3.3617945 -0.4506717 3.150021 -6.0484624 -6.5134387 2.7351925 -1.1760013 -2.878373 6.723841 4.1245437 -5.280393 1.8114522 5.310505 5.835101 6.554105 0.116664484 -9.505035 2.5456965 7.902818 -8.403179 4.7311954 -6.454795 -5.170699 -2.791213 -5.0716543 3.4304166 -9.931302 -2.4445186 -1.3084788 1.9379889 4.4348907 2.6704173 2.8789456 0.25797212 3.071853 7.5451345 10.640519 -8.305026 -0.2051655 1.3440818 -1.7795379 -1.171699 -10.139393 -4.910436 -4.303388 6.769336 3.2189758 -5.377327 0.4422643 -2.7953873 3.3470604 -3.8069592 4.1346526 -3.2723784 9.253858 -3.1089647 1.2047174 -9.864624 2.4056458 1.9840425 1.0148236 5.107688	4-(2,6-difluorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide is a member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-difluorobenzoyl group and in which the carboxylic acid has been converted to a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It is a CDK1, CDK2 and CDK17 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of piperidines, a member of pyrazoles, a secondary carboxamide and a difluorobenzene.
70678600	4.755935 24.87806 8.09567 -13.972024 6.775924 -41.38538 1.0015107 12.924622 7.042446 10.917632 10.1163845 -26.288832 -11.7904415 7.2406235 2.2056246 -8.16009 3.7231078 0.11978389 -52.546585 16.530884 -23.475714 -29.779024 -14.403298 -32.052574 -21.661465 21.302097 5.45992 23.371738 -8.804594 -17.654686 3.989436 -8.842684 2.8100955 25.016241 38.893814 11.323117 -13.561331 39.61077 -4.121417 14.332292 -22.544317 -13.652389 -7.6531725 -6.0476375 -27.929289 1.3769008 -4.9740286 14.677393 -3.6373672 39.271652 27.277248 4.5649767 23.837925 12.125553 33.98535 -14.772619 -0.5807922 10.450191 -6.839833 -10.613991 3.7287228 -33.60936 9.360253 35.30525 2.5665708 1.8927884 3.5848875 3.1686225 3.4077559 -13.5174055 0.48213297 3.7429962 -24.534374 20.134302 -2.2518153 -3.911826 -24.802969 26.536993 1.8793172 6.6763234 -24.948084 -16.40085 -4.7965074 16.715223 8.060944 -4.312338 24.22452 10.793227 34.82481 -15.636362 3.5100822 7.624792 10.744526 0.10843305 -0.11740579 -4.6652794 18.408188 2.0804927 12.84353 11.335423 25.711206 13.091297 -29.516468 -4.1372747 -2.737872 11.350452 2.7823765 9.468779 10.832889 24.755646 -22.735172 16.027987 -10.049121 -3.8726802 24.018343 -15.3958435 -8.695891 14.167694 28.04993 28.359255 36.218178 11.773501 -37.63 -5.2316585 13.654687 -51.727055 36.052483 34.55522 -15.6376705 24.733217 23.985086 -5.247791 -23.93605 27.952803 46.247066 -1.3387383 19.363665 -0.82515776 46.376232 15.149029 -21.610952 2.0520153 6.232562 14.503274 52.63993 -37.541428 -19.522587 43.102352 -33.859203 6.801114 23.613503 5.4801645 -29.35877 10.435776 -11.580908 16.721308 39.797665 34.790466 52.842922 -8.882925 -40.700497 7.3376217 -26.542118 -14.157546 21.756575 -2.3035624 52.87875 24.657288 -23.412884 11.781809 20.079237 36.35013 8.878207 -2.7720728 -8.049437 -0.38684452 44.499447 26.387468 -27.01052 -26.533777 -12.355215 4.3309193 -22.880154 3.2680676 18.231417 3.3344145 5.9026494 -11.670725 15.043029 14.906906 14.560552 34.347084 -1.1081953 3.1230326 -0.3421665 14.908157 3.8659015 14.685269 7.225981 3.0506976 -13.400046 -4.7698917 16.850885 23.142672 13.635063 -13.000527 -1.9617691 3.0433393 4.7327304 16.303072 -0.99051595 -4.073268 -1.2520374 -18.071335 -8.278394 10.269041 -19.127544 1.7636776 27.413479 -17.069864 -11.997521 3.7434711 -8.698756 21.247765 -38.77898 -13.198241 -23.68415 3.1626158 -5.6703925 19.01049 2.0564427 8.800614 -9.865568 -3.2550642 -2.6887648 0.017486714 38.662994 -0.4180042 -23.241098 -4.3679204 -6.8791323 -8.999182 4.7206774 -7.0819287 23.468494 9.020811 2.6936514 -16.543787 -9.062539 9.994543 15.792598 2.171688 -9.318841 15.693647 11.703961 8.730716 8.553015 -36.804546 -21.269724 1.1426252 -6.981681 -16.644201 1.9389806 -9.109773 16.594723 -4.5282226 12.839135 -8.133628 26.411896 -9.634739 -8.469806 -4.098725 2.7530048 -1.155745 25.135128 41.609783 -12.065291 -23.237577 23.004278 0.14465447 -3.022833 -11.161286 -7.573753 -5.081521 31.06229 -5.784507 -3.3781054 -9.335236 25.015005 13.027491 19.230402 -6.2009516 35.238438 -4.825098 10.055875 -33.50521 4.9008985 -5.0728316 21.398472 15.398562	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0) is a mannosylinositol phosphorylceramide compound having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(2-).
121232727	-2.174756 3.9484339 -5.1457815 -3.8705802 0.07697201 -9.181994 -5.692121 4.866857 1.2388582 1.6275934 8.546512 -10.2651415 0.27141497 12.614443 8.114555 -1.530482 10.479619 -1.2993994 -17.377567 4.2815223 -3.6630883 -8.889235 1.925361 -6.3856406 4.5727777 -1.6267594 1.2497922 11.394524 -4.181551 -3.72969 -2.7711687 -2.236869 6.7383623 5.027827 1.9431994 5.4584007 -0.5400778 2.9303398 2.8267155 0.6513709 -1.6874528 0.30211037 -2.5592241 -11.046111 2.6079724 0.4432551 9.706759 -4.9839916 2.3395085 8.01236 6.063602 -0.849982 3.7409914 7.7441635 -2.9158573 2.3565867 -9.364537 -7.3367124 -5.764909 -3.5757742 -1.9357357 -2.113602 -2.344535 -0.4134275 -3.978193 0.98122245 1.810348 6.642489 -4.1208763 7.489995 5.025913 -2.8936067 -2.9116871 -1.1800891 -4.816582 -6.8360615 -6.7112985 10.537566 12.373635 12.331075 0.3613623 -7.7580814 -3.4449162 0.8625591 0.024782538 -0.93475085 -2.000278 -3.297038 8.933398 -3.0373228 -2.7172828 -6.2629943 -1.5341066 0.6121563 1.7829525 3.7556586 2.0002522 0.8984727 -8.18314 0.7651672 1.39415 -10.759431 -11.781164 -2.228361 6.2797017 -0.6852179 0.66674244 -4.454742 2.7187638 -5.995059 -5.1864066 -0.7727972 -3.1754162 -0.4970824 10.938596 -5.9456415 2.928865 -2.815042 3.4300668 11.490653 5.175754 -0.32437652 -8.027932 -2.7545903 9.031448 -6.8168235 6.5144258 5.5465164 -5.6150556 2.4221518 5.407573 2.1672466 -11.5959835 1.5803818 12.978794 6.9045444 -3.7469244 -7.175366 6.1249714 11.610049 -4.1731596 -5.3749294 -4.7137566 7.435203 10.864203 -7.0279813 -2.4195814 1.570427 -8.72306 -0.07923969 10.937478 -2.9217365 -21.011883 2.8730638 -4.338716 2.8196118 9.499209 2.925925 -2.4870784 -9.535768 -4.908791 1.4703196 -1.3118963 -5.320174 10.239721 -7.1118646 14.767155 6.561267 -4.2536345 -7.831483 -3.8347347 2.4204957 9.135303 -3.582435 1.1179762 -1.1342837 4.5816116 1.6774875 -4.432107 2.4240425 7.1120167 -4.666163 -10.906514 -4.783861 3.9127743 -6.060504 -8.47865 4.646928 -0.4909537 3.3891215 8.562221 0.66803783 0.015966952 0.63936174 -10.7399845 -0.55966 4.8949943 -4.584114 -2.5245519 -3.0649383 1.8440516 -12.11543 2.750836 4.1805024 -1.8869349 -0.6967894 1.3742231 -1.8700751 8.399187 3.3418999 -3.5722141 9.401997 -1.5191087 -0.37372008 5.816392 -0.1051178 -1.6451404 5.5216203 -1.0907011 -3.580861 1.221104 -9.389036 -5.482015 -1.3658553 -7.2848306 -1.9936254 9.341085 -5.2938604 2.3728652 -7.112097 6.4787264 9.628615 0.7109464 -0.0829254 -4.7896943 0.64321315 -2.1953595 -1.5081104 2.6290953 -3.9422028 1.8917904 -6.80297 -5.950946 0.413896 3.1956754 -2.632723 4.619899 1.6973522 -0.9127972 2.6611392 2.8465085 4.846239 3.5252547 0.9710443 -4.5911064 -1.2603221 3.661195 -8.760327 4.6071606 -8.27335 1.6318222 -8.925093 -6.0927587 5.0436516 -7.6506968 2.7780774 -0.38706976 3.2615552 2.146119 5.821463 6.6492248 -2.5018876 1.8073658 15.557849 9.841211 -3.1927814 7.409646 7.2791305 2.253503 -3.3362348 -11.652446 -9.405143 -7.6523495 5.5828667 7.143767 -9.827688 4.9001975 0.28122377 7.808291 0.29056692 2.289999 1.3079478 8.404495 -2.1901917 1.9834175 -6.284466 4.8078566 -0.2489236 4.438128 3.9184487	4-hydroxy-6-methylpretetramide(1-) is a phenolate anion that is the conjugate base of 4-hydroxy-6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxy-6-methylpretetramide.
90659817	-1.328117 6.768499 -0.9946741 -9.90045 -2.0145898 -11.315307 1.3068022 8.382965 -10.9581375 6.496206 8.530411 -12.957843 2.247439 -5.8614464 -2.488068 -9.1447315 -1.9544157 -0.9919125 -14.01638 6.443896 -13.399196 -9.378325 -6.5077286 -13.89928 -7.218951 9.118948 5.1304216 6.8396983 -4.665761 -13.070217 -0.37211874 -4.491016 -1.3083694 12.605566 9.2533655 8.917191 -4.938451 11.703846 0.8971174 13.117673 -3.4979622 -7.161872 -5.3739796 -2.241873 -12.752329 5.028671 0.67966545 0.35246202 -7.0009747 6.990865 9.993002 1.5051591 3.2804735 7.7431145 8.832853 -2.1624298 5.367477 -0.79405326 -0.9743637 -3.8510556 -4.3702774 -6.147762 10.238515 10.657608 -7.1854706 8.760053 7.8004856 2.847485 0.12361916 -2.124808 1.1295425 7.0057507 -12.112021 1.8360078 -8.205273 0.18638372 -4.727569 0.5428889 5.8523316 9.53485 -13.252802 -5.84712 -3.9713175 7.561605 7.7298374 -5.3371334 3.316408 9.628328 10.141598 1.0337101 -1.2348534 4.9511833 -2.4218206 4.665114 -4.340971 3.167335 1.7886313 -3.4767168 -0.5360161 5.3596163 5.9650216 2.4642773 -5.8831515 -5.956275 -4.2840896 -3.1883714 -2.7046473 1.2416253 -0.3286585 9.389064 -11.330745 -4.430879 -14.16197 -0.11203496 1.4236737 -1.5771482 1.6784649 9.316942 2.8037686 12.308519 8.505621 0.3248785 -8.968041 -1.3622875 5.8281474 -15.7102995 16.781342 15.37339 -0.6073782 3.6099133 19.91297 -3.615006 -11.024351 10.346507 9.6976595 -3.3325906 -0.7671467 -3.135735 19.277409 -3.6908133 -5.5936823 -0.76253486 2.7956572 8.504562 12.151842 -15.69784 -2.612182 10.028904 -8.177898 -0.3512072 4.251993 -2.9289606 -9.880074 4.3256187 -1.6661936 -1.8627208 10.707639 4.2461305 11.3778105 -4.2156496 -12.338414 3.588761 -6.684628 -8.157209 5.343486 -9.050899 15.354568 10.484316 -6.5804133 4.1874375 -1.778471 8.670606 2.8887076 3.017826 -1.0337442 -7.5487704 19.594322 13.108256 -17.330221 -19.060198 8.786684 -2.1590571 -10.877505 3.9238677 8.673902 4.5450754 -6.2287016 4.775376 6.8733387 8.437391 11.722456 13.65302 1.957632 -5.3860407 -2.7977815 1.3679744 5.889521 6.06396 2.834634 -0.6581694 -7.6004205 -6.2802105 4.731339 5.8032584 2.1855843 -5.227966 8.118583 5.9354324 5.2770414 5.7141566 0.96380115 4.673105 7.057905 -3.8086796 6.5606446 1.6547701 -9.987076 1.3525984 8.024582 0.73090184 -1.7808343 3.7180557 -7.032753 6.4208665 -18.520012 -0.25739 -3.7588432 1.7269804 -9.977771 7.711516 0.9566797 6.4181023 -11.510616 -4.6250067 6.804677 5.159653 5.5643725 -3.2198164 -0.8956616 1.2716415 2.7712772 0.6129209 0.009001479 -3.3044856 1.7823838 -3.7056007 -0.6170886 -0.84971416 -9.598104 6.4501247 11.699026 1.6164155 1.9030321 9.451945 -5.262591 -1.658876 11.251857 -9.119333 3.228437 -0.75188833 4.4007206 -7.965664 -0.46581182 -1.5732116 4.962088 5.0691094 8.961714 3.3915613 13.189453 -2.433635 -5.993925 -0.3673733 6.5790157 4.857451 12.421701 -0.3502419 -2.296304 -1.0451556 0.14606687 -5.8100724 -11.96494 -2.1882982 -4.5567436 2.9808052 12.39813 0.15997544 4.2576833 1.2997649 6.0386534 1.2471968 14.959027 -1.8115895 7.372953 -5.4384704 -1.5383604 -11.965475 3.7718403 4.324552 9.739707 3.321743	Coelichelin(3-) is a hydroxamic acid anion obtained by deprotonation of the three hydroxamic acid groups of coelichelin. It has a role as a siderophore and a bacterial metabolite. It is a conjugate base of a coelichelin.
132472302	5.6285515 7.0680156 -2.900977 -3.7248635 -6.64342 -11.404106 -6.3884563 -2.306778 0.53175074 8.474902 9.846075 -11.881067 -2.547176 14.299802 2.1960232 -0.49193183 8.143627 -4.286572 -15.75796 9.25008 -13.147005 -10.762016 -8.531717 -3.7110677 -12.903707 1.539041 1.2047739 20.40312 -2.4634 -6.5541635 2.5327983 0.043278545 -4.2343936 10.319504 15.581412 1.8500313 -3.878844 4.985922 -8.372043 0.4744863 -5.484688 0.6003889 9.550396 -0.64890873 -5.0877447 -4.575548 6.5024858 -2.4845643 -2.319469 10.357685 8.687984 -2.612218 7.0210032 0.81231225 2.178366 8.666315 1.8675789 7.9802732 -2.929731 -3.1426394 5.5942597 -11.145469 -1.5578177 14.688172 -6.7131157 -2.6456885 6.6740646 8.10957 3.7042236 -5.7230043 -6.0463543 5.543053 -7.0565667 -2.6434233 3.6558363 -7.9244566 -7.2637424 14.13407 6.0758224 9.415106 -4.095376 -1.4321554 -2.6190598 10.698795 3.7014556 -10.169876 3.30367 -3.7979722 18.101 -6.7890515 3.427826 -4.268813 -5.1969075 3.1458845 -3.664399 9.142069 0.6648371 2.800319 -5.730574 -0.65602815 -0.12222275 -8.876806 -10.266551 1.1180575 7.516792 3.3688872 -11.789278 -6.8626146 -7.1423492 9.550466 -13.277102 -1.750769 3.4933958 -0.76304114 7.517173 -5.2011952 -0.3101958 3.2621143 6.1798964 11.099301 5.934816 4.3270764 -6.7177615 -4.3358045 8.951021 -13.577028 15.455414 7.013267 -6.1223536 6.7243037 7.4452095 0.07715297 -11.317954 3.8278975 8.474526 1.3756388 7.433378 4.0356045 10.431764 7.236045 -9.587653 0.3811145 -1.3887147 4.727 5.0442157 -7.1712146 -7.5292096 7.1748886 -4.3362556 -1.2143071 -3.2507343 -4.2245793 -8.208568 3.4163284 6.203754 -3.5920737 6.7298384 4.795254 8.41458 -4.733594 -8.159251 2.960541 -8.286926 -5.6172748 -11.874357 -3.177095 12.699157 3.1350002 -5.984272 -3.3419528 -0.9726119 9.439312 1.8751643 2.119964 -5.6897984 -4.1391487 4.4407973 13.689266 -6.045975 -2.9206107 -2.3310094 8.718882 -8.452582 2.092943 8.256771 1.896058 -1.0577148 1.3718617 5.869637 6.9591117 8.554754 11.285528 7.4996552 -7.5672145 4.149578 -0.006747246 9.143747 1.8571897 2.5595858 3.8763254 3.8883317 0.47442752 9.223672 10.1370945 6.4553795 7.233214 3.3193467 -0.47471446 3.1830812 6.6610036 1.4665532 -4.550505 -7.3807063 -4.1118164 0.4550639 5.636919 1.1912777 -4.835321 -2.0411644 -0.27091748 2.5445576 -7.8659697 -5.572623 1.8247495 -1.7071085 -8.398243 -5.758089 3.5805862 -2.2305994 8.9416 1.0077726 3.014831 4.2185416 -0.28999674 5.5324874 2.1480992 6.224777 1.2446259 -4.447192 -9.736392 -8.206968 -0.69945586 -2.002804 1.4974599 -3.5423603 0.9347799 -0.7651362 2.2983947 -4.6452794 -6.869205 3.9204817 2.5429218 -1.969435 4.457696 -1.4937292 7.002506 6.087042 -4.596973 0.35343653 4.8723736 -5.177831 0.97808695 -4.2124496 1.8562763 -4.267558 -3.8708231 2.8624668 -1.7909368 6.3829284 -0.36484194 -0.6795349 -5.774516 -6.9426255 7.659289 13.556811 -0.6857868 0.35602963 -2.6392894 0.09198802 -9.066239 -12.737825 -2.9021828 -0.6218243 6.410301 6.608077 -8.799994 -12.081871 -1.7838966 13.745689 5.205988 6.2243485 -3.0339491 16.837795 -5.602153 -6.0199704 -15.0899 -1.9735351 -4.011259 3.511475 6.1354866	24-epi-cathasterone-22-O-sulfate is a brassinosteroid that is 24-epi-cathasterone on which the hydroxy hydrogen at position 22 has been replaced by a sulfo group. It has a role as a Brassica napus metabolite. It is a 3alpha-hydroxy steroid, a brassinosteroid, a 6-oxo steroid and a steroid sulfate.
5464097	3.6680756 6.883019 -1.6119105 -6.519947 -2.6983917 -10.0294285 -6.1896076 3.655103 -5.2920504 3.7270515 4.6302867 -7.6497345 -0.16262555 2.806568 -0.783437 -1.3843508 4.3769345 1.0123475 -5.9567704 6.7051873 -7.7153378 -1.8472404 -6.219345 -7.921947 -4.260637 0.73903775 2.6275296 9.975236 -3.7833953 -5.3143034 -0.057548568 -0.29382637 0.52795196 6.693548 5.937893 2.5877147 2.0978515 3.0056603 -0.5940761 4.8472614 -6.9407697 1.7969197 5.9254727 0.111244835 -7.1095033 -2.1395917 4.558098 -1.7746842 -3.0930436 4.4804115 7.3340225 0.53190935 0.5230149 1.818552 1.4029526 1.3106014 0.7388236 0.5096251 -4.1801906 -0.6540348 1.6205566 -5.2215247 2.1281686 9.210082 -4.5704856 3.839177 0.593107 2.6448915 2.2275393 0.16880682 -1.0572635 7.110788 -5.829612 0.017726481 -1.499576 -3.7180161 -5.3465767 6.6327386 2.7503312 8.670631 -6.167897 -4.3061657 -0.34880912 7.7112403 2.4338882 -8.527754 1.9941018 -0.7700678 11.14746 -2.7464929 0.27580264 -3.520514 -2.7551572 5.4015884 -2.5793686 4.358356 -3.164713 -1.7575278 -6.6354747 -0.5059403 0.22390546 -3.5643091 -7.9308667 -3.4843965 3.9311607 0.59684765 -5.989165 -4.9802547 -4.121272 6.561456 -3.3363512 -4.988991 -2.113023 0.8411342 6.1801286 -7.6834764 3.447977 5.5157256 4.7808304 7.26245 0.83228666 1.560104 -5.7324595 -1.2885903 7.0361276 -9.502322 11.251316 8.591639 -1.1650414 2.3153698 8.621011 3.0989673 -11.299113 7.1015825 9.576856 0.5518762 0.1314756 -0.42951658 8.388179 3.340725 -2.5702739 -1.1772858 2.303958 5.832564 9.201541 -8.496306 -4.3640814 7.441856 -5.373061 3.8420439 4.341887 -3.1003578 -7.5340896 1.4048803 0.17775367 -0.59565485 6.641885 2.905155 6.0164695 -5.294685 -10.161472 -1.0647057 -7.2660737 -5.747652 -2.832569 -7.844017 15.633728 5.8112597 -4.65028 -2.988106 -4.0417123 1.0875552 5.6133027 1.6025151 -0.3708141 -4.195246 6.418179 8.377934 -11.024002 -5.8695397 8.324073 -0.3844373 -7.6519375 3.079377 7.0335207 1.641205 -2.9328115 0.28479594 0.010255277 4.9962783 11.107355 4.051242 3.3219235 -5.9092484 -4.597195 0.8251623 3.9032474 1.7654923 1.6445773 1.2446085 0.37835333 -4.454089 2.9501116 6.846828 1.4189 1.557841 5.1892924 1.4187398 4.1731796 7.8014464 2.5484178 0.5257937 -0.9075768 -0.018287957 5.2354937 3.245345 -5.185383 -3.9355574 0.85876864 -1.3907113 3.5638359 -4.829874 -6.252231 -1.438917 -8.305011 -1.7911592 -2.1417387 1.1523921 -4.8746557 3.7317805 0.026510952 2.604457 -2.1295102 -0.09606749 2.0654862 3.719722 2.3731692 1.6305324 -0.8769734 -1.0901144 -1.3678633 -4.4062543 -4.962639 0.92978156 -2.4787662 -4.651601 1.4369926 0.35258806 -7.642552 -0.20394874 8.020142 5.7607417 2.1169443 1.4464927 -3.228453 3.5707617 6.8132524 -7.027252 0.90845084 -2.673538 -2.9481437 -1.7726133 -4.8058286 0.743558 -4.835777 -1.9395499 0.86324745 -0.055662885 6.584964 2.283846 -1.1472666 -1.6017153 1.7405568 6.6103644 11.458545 -4.194038 -1.3656613 -1.4617567 -5.637092 -4.102615 -8.375984 -5.390978 -2.5513883 3.08842 3.9816976 -5.0368667 -0.1602678 -2.6628337 5.651684 -0.5726645 7.062523 -2.531735 9.352449 -3.856973 -2.2742076 -9.801048 -0.105311975 -2.9163654 3.1712823 6.0814595	Trandolaprilat is a heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a secondary amino compound, a tertiary carboxamide and a dicarboxylic acid.
70678703	0.1985937 5.9976797 -4.0458655 -4.4945755 -4.108091 -9.295343 -8.609365 2.3111024 -1.3726809 4.0386357 10.27997 -11.150835 0.8095294 17.63258 8.016123 -1.7690133 9.487257 -0.65679073 -15.468464 6.951003 -5.268306 -8.44176 -3.168897 -7.9733295 -2.8298128 -1.2521875 0.77700555 15.33492 -3.2250192 -2.9292746 1.7340337 -1.7550704 4.1522903 5.2296243 7.1585546 4.8526764 1.15011 2.7930176 -0.44039193 -2.9444 0.5683775 1.7630246 -0.28974536 -8.543997 3.9377904 -4.791476 8.944684 -6.7752895 2.7764094 7.7902007 8.863397 -2.5322618 4.605256 6.591251 -0.27156323 3.5631785 -6.314223 -3.569635 -2.708828 -2.5327399 -2.6770642 -4.3705435 -3.9342756 6.897699 -1.6911783 -0.38879836 3.094272 3.9566317 0.5253663 2.2012482 4.5861845 0.16362444 -4.401602 -0.41706896 -1.9931314 -5.297334 -12.339018 15.751447 11.811527 10.500222 -2.1829987 -4.496403 0.2576333 3.5705292 2.5475352 -3.2142825 -2.3392513 -5.958107 15.031112 -6.2755766 -2.0479186 -5.926984 -0.0011097789 0.25300944 0.8523712 2.3187716 1.9873466 0.46293193 -4.936976 -0.12247525 1.9663556 -12.17942 -10.788988 -3.3776295 5.173492 3.9753444 -2.2656112 -5.369733 2.9150572 -0.35336226 -6.1370835 -2.283643 -5.8572073 -0.8267213 8.067605 -6.300773 -0.517516 -0.01751145 5.625375 11.809726 7.1264696 0.8324732 -3.1521728 -2.1488569 10.347136 -12.30245 9.724068 7.526287 -7.8469644 3.7441666 5.777935 0.6832183 -12.984867 2.386426 13.949886 5.1544695 -1.64911 -2.803097 6.972465 10.932581 -5.4610834 -3.2273946 -3.1505857 8.201345 10.131013 -11.815946 -2.2519286 1.5934591 -9.353978 0.23492694 5.6448793 -4.2672815 -18.735718 6.0113583 -1.3124262 -0.40695184 5.8392463 3.7640622 2.198829 -9.937485 -5.826447 3.1167176 -1.1851317 -7.147277 8.501702 -2.6841285 11.422214 7.65313 -3.1368985 -4.800533 -1.340186 6.5566792 5.811993 -2.0561385 -0.7136505 -1.2486405 6.3350234 4.1969886 -4.2935076 2.8422892 5.4198837 -1.423294 -10.531948 -4.585143 5.8537817 -3.0065243 -8.934029 3.7557611 1.650975 3.137262 5.7120795 1.8231817 2.0189633 -0.50431734 -5.166429 -1.1064227 6.661305 -3.341518 0.6406661 0.30357823 3.3106935 -7.8186297 3.395429 5.239427 -0.5200405 -0.2778702 -0.5620662 -4.9067082 6.313122 1.4784 -2.2119584 6.339728 0.54144436 -3.0123062 4.4985113 2.4486365 1.6900173 2.6542785 -1.1924801 -2.9943037 2.2419171 -6.5648847 -7.230955 -0.8479708 -8.204343 -0.63116163 6.670204 -3.0497053 1.1354026 -2.8060572 5.3501 9.419586 5.289525 -4.9038925 -0.6356461 -1.0726801 -2.1396036 0.41577533 -1.498946 -6.118895 -0.55688715 -6.8938556 -4.6999335 -1.6728866 2.0851734 -0.40078595 2.4717486 0.34558153 -4.1187754 0.63284814 2.168203 7.651015 4.9772234 1.6024785 -2.5777452 -2.371175 6.158382 -6.5263247 1.4218037 -7.133098 -0.8993559 -6.836404 -7.4275107 3.0985172 -10.148468 2.726634 1.5348065 1.0856107 1.8900255 5.5655046 2.5075653 -4.9017096 -0.35564387 12.322318 10.321198 -3.3142407 5.944269 8.078563 2.5894492 -3.0847647 -16.643452 -4.337927 -8.319454 10.031786 7.06978 -6.8438344 0.3257223 -0.39190343 11.039254 3.6207094 1.9532533 1.3199844 11.153725 -3.4105546 0.71224713 -8.271793 2.2966113 -2.4978867 2.1322398 5.8972316	Artoindonesianin E1 is an extended flavonoid that is 6,7-dihydro-8H-chromeno[3,2-d][1]benzoxepin-8-one substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 11, a (1E)-3-methylbut-1-en-1-yl group at position 10 and a prop-1-en-2-yl at position 6. It is isolated from the woods of Artocarpus elasticus and shows moderate cytotoxicity against murine leukemia P-388 cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid and an aromatic ether.
12735706	2.1239872 1.8135556 -1.2012064 -0.74781775 0.14307308 -0.5395078 -2.5315447 1.3159715 -0.43139875 1.9291844 1.6749626 -2.873291 -0.7079625 2.0005183 -1.088051 -0.8185786 2.2567086 0.9341629 -3.7134955 0.81085193 -1.4375767 -2.8260057 -2.8727963 -1.9799256 -1.8083882 1.1778239 -0.6354632 4.26163 -0.5745339 -2.1532488 2.1079967 -1.5665358 0.48492238 2.7584798 2.9955862 0.5533227 -1.2126522 2.4055033 -1.7905022 -0.35163695 -1.9629143 -0.075240046 2.2576132 -0.5094037 -1.7024128 -1.5103202 1.1656473 -0.17518969 -0.14275031 2.5113785 1.8897824 -0.21112326 2.048775 1.779896 -0.05659464 0.60340464 0.42612815 -0.29809642 -0.5422461 -0.2980411 0.99169314 -3.0137465 -0.46897602 3.908289 1.4028332 -1.12157 1.2611849 0.9687769 1.3865535 -0.691071 -1.0260767 -0.6650584 -0.8945869 -0.11494135 1.744203 -0.9622909 -1.4718809 4.4935665 1.773082 0.6003727 -1.3617355 -0.93928146 1.0112491 3.0211232 0.39131907 -1.08337 1.5215538 -1.5309728 5.0272007 -3.7942865 0.6152366 1.2884971 -0.14073406 -1.1571736 -2.3392084 1.1885775 -0.52322394 0.21047772 1.2229035 0.45011234 0.3721733 -1.8331548 -3.2192519 -0.523411 1.5564994 2.5132024 -0.383524 -1.2057759 -0.28824165 3.4263299 -1.6291497 0.2196067 -1.0458745 -0.91415536 3.0801122 -1.2806591 -0.3153205 0.84221435 3.1576846 2.469223 2.2756805 1.4357691 -1.9534166 -1.1183182 2.8249588 -5.064434 3.809565 3.058286 -0.4297609 3.1549108 2.3025553 -0.48607683 -3.0650492 1.8789362 4.5453095 0.74561334 3.0168586 2.1557536 3.0264325 2.9687617 -0.6732133 -0.46525392 -0.68403196 2.2322197 0.92152774 -2.198957 -1.6281652 2.8269434 -2.4953055 0.18304233 -0.28752458 0.15919873 -2.9889014 0.42499197 -0.85936433 -0.43058702 3.2118523 1.6553378 2.9788804 -1.98993 -4.187032 0.13477321 -2.7045002 -2.640417 0.7871575 -0.8242423 3.812203 2.751567 -1.9167981 -0.3073963 0.6490688 2.890739 1.0710393 0.08619855 -2.1151638 -0.18802841 1.7576672 2.9582388 -1.8808501 -0.53874564 -0.66642493 1.0333393 -2.9790187 0.16618958 2.0260584 0.7185256 1.0104568 -0.10623381 1.5772084 1.7126708 0.67548496 2.9167395 0.0038296878 0.5765015 -0.7083881 0.9362222 1.198415 1.3947899 1.2328146 0.7603867 -0.8363329 -1.0424939 1.0045964 3.3585565 0.7161697 0.070228785 -0.061156318 -0.64741004 -0.24761795 0.8155526 -0.019447714 -0.9106004 1.6791905 -2.819295 0.86039335 1.2738395 -0.010654286 -2.42087 -0.8426387 -0.77853346 0.9457159 -1.083948 -2.2758446 0.9789394 -3.625371 -1.4550294 -0.9665905 -0.468499 -1.5466334 -0.24961092 0.42715526 -0.38939163 1.0199926 -0.5133822 -0.030905604 1.117412 2.1546474 1.0358942 -1.1904325 -1.4135883 -0.48983654 -2.8123763 -1.7039282 0.5449445 0.9876636 -0.26418006 2.1559424 0.688787 -1.2278537 -0.38193646 2.631738 1.3072251 -0.44606525 1.4081042 -0.32749045 0.23897466 3.1849272 -2.944929 -2.283082 -2.1574569 -0.43375474 -1.4781208 -1.6705503 0.053708136 -1.212051 -0.7344874 -0.4965564 -1.7352787 2.9796996 1.1712192 -0.6179193 -1.7124242 0.3534177 1.3030134 2.2664864 0.15971476 -0.2691713 -0.7610967 -0.13198143 -1.2659495 -3.7349427 -1.552845 -1.1006775 1.7069618 2.5055656 -1.6936759 -1.5615283 -1.5110023 4.1153297 1.5089728 1.6442783 0.1630823 4.342402 -0.76346505 0.5837028 -4.644881 1.2715274 -1.814662 -0.19114074 3.4354224	4-butyl-gamma-butyrolactone is a butan-4-olide that is gamma-butyrolactone substituted by a butyl group at position 4. It has a role as a metabolite. It derives from a gamma-butyrolactone.
450268	-1.105771 2.7065687 -1.2619103 -3.4503498 0.7169753 -5.8275847 -1.9867175 3.264733 -2.9406521 1.5194438 2.9707682 -3.6807332 1.074006 0.85923415 2.3783438 -1.8208597 2.07841 0.34490332 -5.4296155 3.4132452 -3.0778103 -3.6445935 -0.41520894 -5.841437 0.6725896 0.45031795 1.4897184 3.5754843 -2.0588655 -3.9773822 -1.2821696 -1.918268 1.8789777 3.5109224 -0.50410384 3.990952 1.696247 3.1775703 0.457618 2.8558407 -3.1754088 1.6102079 0.43421862 -1.933931 -2.602077 -0.81629443 3.4333236 -1.2073371 -0.9218446 3.8008556 4.29235 1.2340031 1.7279738 3.0951314 0.37700447 -0.50179875 -1.1067271 -2.0356557 -1.6282792 -0.73212737 -0.16952062 -1.6073301 1.5251412 1.2402349 -1.5779232 0.9670214 0.9433078 -0.04308468 -0.57114124 1.8936198 1.9354472 2.1761198 -2.3544984 1.5276362 -2.038822 -1.9180948 -3.5207691 1.9634256 2.6300015 3.6180212 -0.47363028 -3.905693 -0.8253099 1.3575195 0.59190637 -2.3422315 -0.5341562 -0.13424507 3.8320181 -0.56130916 -0.7570043 -2.3230007 -0.27813613 2.5294523 0.7238012 -0.058784783 0.8227223 -1.6295495 -4.030372 -0.46570656 -0.011066794 -1.5830128 -4.118933 -2.4318912 1.6791543 -0.0121966675 -1.673647 -2.4339988 0.41258803 1.3057617 -2.0401826 -2.3091705 -2.6794386 -0.55371904 2.9123309 -2.7554681 2.484393 1.4829452 -0.44985992 4.0593824 1.2195344 -0.92980623 -2.3495343 -1.4122895 3.844269 -3.4395254 3.2384372 4.4321337 -0.8364482 1.3882793 3.5840802 0.9497565 -4.5993943 1.3859851 4.0931754 1.502034 -1.729459 -2.3097806 4.6421957 2.6345892 -1.2345415 -1.3621101 -0.08943669 3.2627254 5.973071 -5.697931 -1.2008544 1.655147 -4.028789 1.2440139 5.0745826 -2.7027333 -5.8421235 1.5800611 -0.794439 0.55550396 4.1564746 0.8949245 1.9097939 -4.084816 -3.8785214 -0.80228055 -1.4406393 -2.256227 3.0283408 -3.266659 7.1199603 2.4492302 -3.3539765 -2.2022378 -0.86016935 -0.29733384 4.1600785 0.41498896 1.5568002 -1.6190012 4.1399937 2.440458 -4.1311693 -1.3462986 5.0221314 -1.2824285 -4.5694056 0.81754565 3.0034404 1.3182899 -3.959308 1.0375075 -0.43483582 2.1576982 4.9479284 -0.1624311 0.37478316 -1.0465369 -4.175378 -0.44202822 4.070488 0.9902376 0.25762025 -1.5555123 -2.0385087 -4.693585 0.98456156 3.1630032 -1.4160007 -0.7046338 1.9060098 0.36842868 3.5301492 2.6731825 0.25148982 3.5578787 0.78479123 -1.4469228 3.9427366 0.45252195 -3.6330736 0.014603436 1.0454302 -1.3041153 0.9253345 -0.89435565 -4.6588974 0.32851195 -4.2184286 0.89809704 2.3215175 1.0978119 -1.8110708 -0.9118122 0.6303519 4.0021605 -1.4826362 -1.8652875 -0.87103057 1.1500181 -0.5142399 0.50164646 -0.048272643 -0.8095583 1.3610613 -0.8810814 -2.4818144 0.7320055 0.072369695 -3.1566033 1.6032467 -0.08151898 -3.17738 1.5207713 4.0801754 3.6235876 0.55165744 0.61548966 -3.2576265 -0.26281103 3.4859746 -2.1118424 0.36427423 -3.5450544 0.19946218 -3.8990033 -2.5846665 0.9995566 -3.600684 -0.40863046 0.2529248 1.2040377 1.5522033 0.6093813 -0.16629326 -0.16479376 2.3322783 5.722934 5.1081085 -2.5487037 -0.095041916 2.0696278 -0.9657116 0.22285372 -4.736025 -2.3677042 -0.64610827 2.5424957 3.0747328 -1.9862022 2.3000882 -0.13291435 3.3864028 -1.2789476 4.029318 -0.9505935 4.040341 -1.3822936 0.0016954839 -4.487817 1.8587219 -0.8487757 3.0142186 3.355695	M-hydroxyhippuric acid is an N-acylglycine that is hippuric acid (N-benzoylglycine) substituted at position 3 on the phenyl ring by a hydroxy group. It has a role as a metabolite. It is a N-acylglycine and a member of phenols. It derives from a N-benzoylglycine. It is a conjugate acid of a m-hydroxyhippurate.
49831950	-2.1736152 3.4028141 -0.1814247 -6.8418446 2.17786 -9.487995 -5.1640325 4.313381 -3.9959874 2.6583629 6.3056903 -8.914492 2.9316216 7.226324 4.6978416 -1.8668402 2.2789023 2.7940016 -9.855015 2.8509057 -5.2737436 -5.3319426 0.22338158 -10.817163 1.3664883 0.6995884 0.7307083 10.206037 -4.7714124 -3.4368856 -0.88609624 -2.8538897 1.5884461 3.471173 1.9499587 5.017881 0.33219308 4.9195566 0.03803853 1.0690923 -3.0452087 -0.8062103 2.2250402 -6.681435 -4.6065516 -2.7338476 6.008221 -1.1639208 -0.1273553 8.297759 7.0359945 2.1737337 2.684742 4.074952 -0.5401019 -1.7555348 -4.2469068 -4.662164 -2.646572 -1.0973936 -4.0200863 -4.5377426 -0.16117577 4.9533496 0.6685111 1.5972965 0.1499035 -0.93902946 0.5663033 3.0025272 2.1561656 1.7465622 -2.7403958 4.071263 -3.4800465 -3.4772081 -5.626719 8.110746 6.141326 6.4392266 -1.415537 -3.771342 0.37799078 0.36175084 1.0296644 -1.8884969 2.9831755 -0.83302623 10.587628 -3.6220021 0.034954697 -3.5815802 1.0246817 -0.10228866 1.181464 0.1453589 1.6381217 0.09029612 -5.3052163 1.2448758 2.3743494 -2.3371737 -7.6729574 -3.8790436 1.8165061 2.643101 -0.58385205 -4.060661 2.3801186 2.976196 -5.012203 -2.7986348 -6.6356335 -1.4892834 6.881247 -4.730376 3.829995 0.6412211 2.8726535 8.167461 4.5111465 1.5334371 -6.478521 -2.1522124 7.4785957 -10.219133 5.7506647 10.756599 -0.99212974 2.676424 7.1414304 0.26548523 -8.4944935 1.127237 9.057608 3.0567894 -2.0555305 -1.5790635 9.381169 3.967711 -5.326888 -0.8564856 -0.22026002 4.9927177 11.587945 -12.3206 -1.9107798 3.4042575 -8.610263 2.9258037 8.426526 -3.9901576 -12.992975 2.7203603 -3.866142 2.6910906 6.0773973 4.3707495 4.5060363 -6.446348 -5.3252096 0.82839435 -1.9246242 -6.741813 7.0808864 -2.3564417 11.763551 5.3785353 -4.363178 -1.2471948 1.3524561 4.5784383 4.7281637 0.6783245 0.7100316 -3.9698126 8.918465 2.1580646 -10.030501 -3.9367096 7.739364 -1.7452747 -9.67516 -1.4052548 5.5362225 1.0236788 -6.1584682 2.822065 0.473386 4.242209 7.8833876 4.1182437 -0.33541924 -2.010546 -5.430124 -0.07633783 4.3013926 1.6705037 0.818868 -1.0758013 -2.6701264 -8.383279 2.7958834 3.7278686 0.12969354 -2.696648 0.64865494 -0.873687 6.3817534 3.316856 -2.5456872 4.7241354 1.7312357 -3.363889 2.0299203 1.2762523 -5.085405 2.2294824 3.6372213 -4.166699 0.8217254 -5.102654 -7.6787806 0.57293725 -11.766574 1.2121955 3.3001676 -0.036482267 -2.6073875 -1.3184571 3.4859662 8.569457 -0.8956694 -4.5179462 -1.4401785 1.1113672 2.3266075 0.80503654 -0.69389397 -1.1064467 0.58487624 -3.2298436 -2.0176625 -1.0707555 2.4325483 -2.2853367 2.2177992 -0.9678094 -4.1570506 3.772551 3.6229303 5.902687 0.9297425 1.4414858 -3.52038 -1.2279729 4.3875847 -6.847365 -1.1834415 -5.0107026 0.39085025 -5.3108354 -4.361924 2.0663044 -4.2228394 0.33110076 -0.3144074 0.5334542 3.6739314 2.6203353 0.15972011 -2.8069043 0.11753416 9.271188 9.352091 -0.05270126 1.5954652 3.0544314 2.706412 -0.6847005 -8.2405815 -6.8010387 -4.8469934 4.350286 7.255847 -2.5502625 4.4256244 -2.0156755 7.510647 1.3532233 4.3824906 2.1715956 7.223068 -2.4559524 1.6767416 -8.034452 3.9870782 -2.5978453 2.806602 5.2241845	(-)-(3S)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane is a diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.
70678558	2.0204632 2.410028 -2.3349276 -1.0588928 -2.599497 -2.042867 -4.675504 -0.7750132 1.0632677 4.455839 2.2226477 -4.4941635 -0.43110493 8.717261 1.5433034 1.1366162 4.436527 -2.482721 -5.038297 3.3263052 -4.338112 -5.3992157 -5.4775443 -1.0347418 -5.2667794 2.148537 0.31010684 9.153244 -0.6603215 -4.5389013 1.914394 0.3788644 -1.969424 4.2886877 6.90316 -0.0854554 -0.7065648 2.0640929 -5.591486 -0.14211048 -2.5482836 1.7885251 7.258262 -1.1627003 -1.57024 -4.4418707 2.3039954 -0.92174643 0.26765496 4.230694 4.4488077 -3.7887394 3.6964357 -1.0761702 1.8324065 2.6417227 0.7531392 3.1346464 -0.34496695 -0.017102107 3.3001776 -4.8955812 -1.7473539 7.514601 -2.358175 -1.6930335 1.6000836 3.470774 1.2641939 -2.5801911 -3.181058 3.3242774 -4.4829445 -2.2224743 1.874277 -3.1712162 -2.0634363 5.6729026 2.807077 3.9570115 -0.9459413 0.1747094 0.6987996 4.6375465 0.9185712 -4.042171 3.6004882 -3.1261287 8.102217 -3.05301 0.11022088 -0.7533724 -0.9791833 1.5038502 -1.7453798 4.186541 -0.009499401 2.8111591 -2.6100705 -1.2077525 0.30418468 -6.5441837 -4.4615235 1.1304953 3.7321458 1.6682599 -3.3296988 -4.7793217 -2.6033542 3.1737342 -3.9810894 0.44710046 0.19312526 -0.7075821 3.7097979 -3.431264 1.1391143 0.19722992 3.0609317 4.001047 1.8056426 1.8872856 -1.6070609 -0.6341191 4.254015 -7.5885406 6.6681542 1.8436298 -1.7723598 4.5227013 3.861214 0.61618817 -6.178022 1.241057 4.7818756 1.5950527 2.1625795 2.5426486 5.102274 4.635443 -3.9689307 0.9668521 -1.526679 1.555351 1.1631734 -4.4620447 -2.5798678 2.2678442 -4.0574293 0.16834171 -2.7642431 -2.248457 -5.673191 2.6783912 3.7515173 -2.7541559 3.073728 3.1446939 3.3849535 -3.268892 -3.1487243 1.2025944 -3.3361676 -2.9080005 -6.2634954 0.05073265 3.720717 1.853203 -2.6815867 -2.190308 -0.2759819 3.2222838 0.8127979 1.8258796 -2.5882816 -3.2963393 -0.48570728 5.921676 -1.2793443 0.5403905 -1.5721883 4.275928 -3.089898 -1.3829385 2.7938478 -1.212593 -1.879133 1.1694051 1.5617527 2.2521544 3.8474493 3.6988544 2.0275598 -3.4413457 2.0322108 -0.7324916 2.7135973 -0.09154919 1.9244928 2.9785662 2.0522118 -0.049481735 3.2242763 4.906129 1.4852355 2.8166497 2.2755375 -1.4691916 1.3446913 3.006002 1.2292931 -1.7702193 -3.4946074 -3.0424004 -0.58111036 2.254982 1.1656613 -0.3171506 -0.30667603 -0.8350227 2.1545908 -5.093721 -2.3187642 -0.074973084 -0.6197815 -4.8183303 -1.9967906 0.5249027 -0.5318482 3.711645 0.71790564 0.90688944 3.194396 -2.226532 3.0384367 1.1439307 1.8046327 0.56970906 0.44864863 -4.766045 -3.9840934 0.4452604 -1.109676 1.1811544 -2.2736492 -0.51587516 -1.0240153 2.6914463 -1.3903077 -4.322667 1.3828114 1.3203326 -1.4504188 1.5672948 0.3803029 4.450266 2.8484092 -2.3126566 0.2974915 2.0175483 -3.6715772 2.2256174 -4.011437 -0.48028445 -3.409855 -1.0783213 1.2394544 -1.4648486 1.2039788 0.41434968 -0.79389966 -2.5711312 -3.1997209 3.5846028 3.6883838 -2.786961 0.77385056 0.93085885 -0.34478548 -3.6198115 -6.4791603 -1.3735588 -0.53458863 2.1519563 1.3272413 -4.3491516 -6.791575 -0.26923287 4.771968 2.3174841 1.0136577 -0.088480964 7.685906 -1.0274702 -3.4171681 -8.0045 0.3265416 -1.6965234 -0.79852545 3.7182987	Alpha-copaene is a sesquiterpene that is tricyclo[4.4.0.0(2,7)]dec-3-ene bearing an isopropyl substituent at position 8 and two methyl substituents at positions 1 and 3 (the 1S,6S,7S,8S-diastereomer). It is a sesquiterpene and a bridged compound.
135563791	11.356232 59.33791 -11.183518 -2.465712 16.928537 -72.16483 -58.384315 32.623978 43.431625 30.172241 37.387615 -53.820625 -29.880451 72.82325 26.758709 -18.12656 12.412342 -8.522202 -97.45718 26.520578 -41.859615 -32.861115 -94.85281 -12.91445 -45.985584 13.454394 -23.002247 28.701628 21.519648 -41.394325 31.376661 -4.233347 27.46836 31.107481 75.01844 -13.385101 9.614839 33.89487 18.190226 -41.67281 -46.2701 -0.96173334 0.76669323 3.8362072 -34.40494 -8.644784 25.757439 -2.7027516 -10.734468 27.221695 52.822693 -28.901682 36.6724 33.402107 36.53443 -7.499858 -12.383548 -6.011314 -33.719776 -16.72329 15.223031 -29.17311 8.46086 30.366512 -28.300852 -10.790752 18.424488 25.387522 -1.153034 -4.5259542 4.1460476 -10.838228 -24.976267 -1.7639158 -2.3602839 13.748416 -38.23732 31.380362 24.190746 13.39408 -19.354578 -30.63463 19.689198 35.51381 -17.867008 -6.626443 42.770504 0.2712781 23.596464 -35.47217 -5.1353445 -20.743439 9.159362 -21.123026 -38.537178 -12.012224 20.433048 -15.690287 -5.7236147 -15.013483 19.445599 2.7624974 -58.12605 1.646244 44.881466 8.04829 28.825994 9.603971 7.734446 23.64565 -25.59735 6.4855976 4.598406 -23.013868 77.454704 -25.18422 -10.587026 4.7476273 83.55152 41.48853 49.68769 -4.1242766 -76.413574 -8.199286 51.164734 -55.225872 87.03318 25.280886 -22.568748 35.910988 -10.046946 23.613176 -51.901196 44.941654 98.484 14.838719 35.515846 -11.81787 57.77735 58.51846 33.762615 -24.50135 43.60262 45.41609 46.316048 -2.6511507 -19.306652 76.20564 -75.27838 -14.211175 42.67193 2.0949504 -66.92251 -5.206645 -0.9271305 0.21888654 59.24755 34.090565 32.83667 -24.94232 -27.480864 -10.470616 -56.417522 -14.858724 20.127487 -46.992695 102.26204 27.360092 -27.901428 -20.385595 6.504651 -16.32632 50.15272 -39.40195 10.563068 -6.330334 18.503849 -6.12237 24.073118 28.84616 -27.204168 2.0323722 -9.624126 -25.258213 35.79764 -10.673389 1.4841545 -24.430338 14.246425 -29.455584 62.438084 -13.791726 -21.10492 8.362463 -31.78595 13.224018 -16.842434 -30.822538 13.436519 -8.217243 19.84911 -13.112216 19.79664 57.558147 26.942959 4.105472 18.815502 -40.63436 35.115932 24.147669 11.846755 11.686188 -4.5455647 26.40611 -7.584596 44.14121 27.681808 27.991142 -0.31896332 -26.120924 7.2659264 -96.57887 -27.319807 8.841158 -20.741886 -38.625896 -10.144257 -44.549324 14.4216585 -23.305061 -11.624418 16.257986 10.914083 24.693064 2.1785572 5.8353066 30.668343 7.9442334 -11.682977 -13.442788 12.902452 -61.32994 -53.036106 2.7633462 24.522312 -6.745639 27.652842 -19.103113 -25.59784 -33.771736 50.47119 26.563854 29.801842 22.20692 13.798908 39.893925 8.661156 -69.922844 -33.88394 -24.641047 -28.034718 -11.282733 -2.39023 22.063643 -15.936578 -23.565514 -0.75132674 13.119688 19.739716 15.637413 6.2848067 14.439046 29.773602 8.640606 84.56978 3.445438 40.21648 -3.805011 -21.541372 23.242336 4.615946 -31.147312 -0.0901721 11.107955 21.765827 -48.189907 -41.19492 -41.09361 13.364029 -17.92183 24.97077 -0.5367758 52.37332 -26.621006 14.354842 -43.68631 -1.6751044 -8.919897 1.3088614 0.79809207	Cyclic hexaadenylate(6-) is cyclic hexaadenylate; major species at pH 7.3. It is a cyclic oligonucleotide, an organophosphate oxoanion and an adenyl ribonucleotide.
20848909	0.061672032 3.9185126 -1.2761104 -3.1716657 0.5596908 -6.854892 -3.5636156 3.4402158 -2.64967 1.8501749 2.7564538 -5.578092 0.017422117 0.17850128 -0.4029603 -2.6802084 -0.37768686 0.16028842 -6.9258943 2.593058 -4.5507565 -4.0296345 -1.3336748 -4.885259 0.4361467 0.7150259 0.0013738871 3.1104393 -1.5920111 -5.195375 -1.2354709 -3.4393942 1.6296904 2.5111449 1.2039415 3.0121095 0.1729134 3.0275385 0.6832355 4.2325335 -3.295649 0.93805003 0.7961794 -1.3333894 -4.514814 0.35723478 2.141091 -0.56215787 -2.522782 2.215868 5.125402 0.9051494 1.2954881 2.138836 -0.63254154 -1.1658374 -0.10051223 -3.645241 -2.8207235 -1.1914707 -0.13079375 -1.2422131 1.6793605 1.3680449 -2.9833963 2.8557496 1.3513408 2.318064 -1.3844962 2.6302469 1.2653066 2.8985677 -3.8669455 -0.36832178 -2.8205037 -0.49315086 -2.8133366 1.7843887 2.511042 5.746188 -1.2786152 -3.8236566 -0.5282996 1.7820408 0.4097586 -2.4703858 0.24417001 1.2237478 2.6413834 0.35017443 -1.5044034 -2.1508398 -1.1638389 2.1426985 -1.3798261 1.4799521 1.0220739 -1.5534232 -4.7791524 -0.555226 0.20675041 -0.69464386 -2.8992083 -2.2331834 0.35670578 -1.3410658 0.9154697 -2.6049721 0.76692337 0.21062961 -1.6938853 -3.0007136 -4.2357764 -0.09890875 4.694724 -1.1662115 4.2730346 1.2394974 1.9186487 3.6660979 1.6603487 -2.2995703 -4.736969 -1.1225117 2.8020794 -3.0682743 4.8035965 5.210255 0.36282617 -0.3358779 5.871052 0.38671222 -4.167289 2.9236987 3.8902407 0.92949957 -2.0471785 -2.373053 3.6403387 1.5318856 -0.022578694 -0.9893187 -0.33240938 3.1774876 7.480047 -4.321965 -0.67585844 2.970628 -2.9328039 1.0393374 5.1040416 -1.981189 -6.726507 -0.2562443 -1.0118061 1.1916353 4.554483 0.7999025 1.315766 -3.658971 -2.5926085 -0.4650305 -1.6859452 -3.2635496 2.8568919 -4.922664 7.444246 2.9758162 -2.551515 -1.3050607 -1.1447076 0.18495806 4.3816504 0.1728904 2.4081511 -1.5124859 5.1215463 1.2864397 -3.0740955 -4.269977 6.125592 -1.457622 -4.1058893 -1.9898999 3.5164182 1.0539358 -4.8964496 1.1683056 1.3883681 1.9546695 6.016081 1.7974283 0.370129 -2.0425115 -5.2674923 -0.023963705 1.5684413 1.0498025 -0.31211278 -2.2101367 -3.6250708 -5.419959 1.0682917 2.0580046 0.8899016 -0.0010654926 2.8999379 -1.0479187 5.2829566 2.8123164 -0.841382 3.577 0.7100842 2.143216 2.971709 0.9051786 -3.1345978 0.9690242 0.70035803 -1.6549757 0.7167246 -2.4210513 -4.52549 0.24719904 -7.6687803 0.4361391 1.2415847 -1.5998092 -1.8643129 -0.2439633 1.5597885 7.1173673 -1.9752666 -1.716645 0.41972172 1.084895 1.7181654 -1.3708004 1.4355023 -0.8018 1.426515 -1.7742723 -1.690567 0.64435023 -0.04526712 -3.4537883 1.096657 0.6077106 -2.6688576 1.6950512 3.3991559 3.9024994 0.48996893 0.50633156 -3.191884 1.5149713 3.5659454 -4.8163233 1.9124626 -3.2511823 0.32241702 -3.5936155 -1.216417 0.9720466 -0.6272753 -0.020933986 0.41506147 2.238054 2.328092 1.4432874 0.050504636 0.45192075 3.3810582 5.3811975 5.9093156 -2.6767547 2.41728 0.80377144 -1.6316347 -1.338553 -3.8436644 -4.002565 -2.1807716 2.4179716 3.099786 -2.0360475 3.6432416 -0.09289017 1.6812296 -2.735667 5.624315 0.41766793 3.0657256 -2.717928 0.29149395 -4.378592 1.1263362 1.0059017 0.9732146 2.863385	L-kynureninate is a L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of L-kynurenine. It has a role as a human metabolite. It is a kynureninate and a L-alpha-amino acid anion. It is a conjugate base of a L-kynurenine.
135495951	-0.85844016 0.32107404 -2.2151437 0.57750714 -1.4777088 0.41156748 -0.31155303 -0.46211874 -2.7447822 2.9255679 1.644897 -2.0856652 1.778388 0.19623446 1.6448607 -0.019433498 1.2609495 -1.0497321 -3.9785485 1.870346 -0.9232844 0.50383085 -0.077914394 -1.8897202 -1.6292206 0.016324699 -0.29041445 1.3083388 -1.6365738 -2.325681 -2.0316975 0.97871906 0.8755275 1.3096734 1.6248598 0.8188609 -1.2623984 0.13696668 1.7504307 0.8851005 -0.44235498 -0.34480798 -2.130554 2.2194023 -0.89558256 -0.015734017 1.646379 -1.9080032 -1.4846346 0.08173584 0.8738837 0.43020505 1.0480183 0.5017368 2.269488 0.3143499 -3.0077155 0.43981922 0.31599998 -0.17387798 0.85459995 -1.3288805 0.25194567 1.1704698 -0.76147294 1.3965218 0.23630454 -0.15638831 -0.66298896 -0.24546212 1.6496832 0.9850659 -1.8651862 0.34289384 -0.8007788 -0.5204647 -2.469041 0.20722175 1.0573165 1.4708799 -0.74339175 -1.3401828 -0.3666338 2.7938879 -0.45985088 -0.8582297 -0.29697263 -0.3955333 1.7910922 -0.7003917 0.051974833 -0.09051876 -0.10834174 0.49016583 0.123478025 -0.39639348 0.22761625 -2.3565588 0.44596174 0.7472561 1.2419554 0.43128392 -1.3316469 -0.86648977 2.0790992 0.17861933 0.5987287 0.9130082 -0.045609355 1.2717085 -2.0492282 1.5127227 -2.1223218 -0.98743546 -0.48611525 -0.7075549 -0.93652797 0.079793215 0.5761582 1.2469401 0.46191618 -1.097404 0.24772981 -0.8126324 1.381533 -1.2607071 1.3839109 2.4462166 -0.7259629 1.6341691 0.79556185 -1.7613982 -0.92757034 0.99661934 -0.5281467 -2.342697 0.19461259 -2.520619 1.4469583 -0.022619888 -1.2889987 0.5744865 1.6574259 1.4843466 3.7099483 -0.80964917 -1.6728078 1.9159867 -2.608542 -0.12140831 0.6827742 -1.4404728 -1.0147771 0.30347574 -0.06002018 -0.28271204 0.032880135 1.1774416 1.2609012 -0.8012453 -1.0646381 1.023985 -0.61239064 0.87023914 2.3059068 -0.838436 2.3815222 1.4203069 0.5286881 -0.62264395 -0.7358627 1.091613 0.55789196 0.13408579 0.50900674 0.73191607 2.6559098 0.21773508 -0.6993055 -0.8956995 0.6321509 -0.24271971 -0.70935017 -1.4031982 1.177033 0.872077 -1.8950981 -1.0686944 0.3433161 0.11073226 2.857309 1.7334179 1.3788751 -0.4463764 -1.3459868 2.221946 1.2636335 -0.31532606 1.6610581 -0.739222 0.20105451 -1.9344418 1.5409515 0.24425946 0.5855846 -0.6145383 -0.7889074 -1.8149123 1.2906642 -0.43658686 -1.2155528 2.5095952 2.1669564 -0.09098166 2.305496 1.0751643 0.16127087 1.0051103 0.21691483 -0.27069023 0.16983962 -1.1320852 0.98026335 -0.3310827 -3.3621716 1.5712814 0.5400865 -2.3576257 -0.43380636 0.15791292 0.4382607 0.47799355 0.9130329 0.093031466 -0.76527303 -0.45324516 -1.2222519 -0.41603476 -0.5429468 -0.93222135 0.67849165 -3.9595819 0.32441312 -0.21466002 -0.7107023 0.291812 1.3447444 -1.1852498 -0.50674766 2.5491867 0.4422248 1.4521669 1.4175359 1.9151125 0.007918067 1.0844227 1.9250126 -2.6370184 -1.0467764 -0.7683048 0.32102713 -0.96240216 -2.5800946 -1.6720954 -1.9425329 0.08549893 1.0061468 1.1069814 1.9220408 0.9489764 -2.3718202 -0.78962076 0.64796126 2.7381682 0.61112183 -1.1455439 0.82950073 1.7400296 0.8151727 -1.3815866 -2.4168231 -0.9823065 -1.8993113 0.4798006 2.6388662 -0.8140093 0.47885868 0.3605637 0.98228425 1.9100523 0.12331002 -1.2648469 0.76187736 -0.49256626 1.7220129 0.67909414 0.7390332 1.9949454 1.4169722 -0.7864292	Glyoxime is an aldoxime obtained by formal condensation of glyoxal with two molar equivalents of hydroxylamine. It derives from a glyoxal.
6020	-1.1195184 7.187525 -0.95026696 -0.8158031 3.018982 -10.430081 -5.7467937 4.7737784 3.8386679 5.7257442 4.087298 -9.534209 -3.9620676 9.357182 5.667796 -1.5744423 1.8951626 -3.265575 -17.261713 5.8052635 -6.323239 -5.727218 -9.3935795 -3.2913225 -5.328073 1.8250452 -2.9765556 4.5182686 2.3200865 -8.730377 4.44542 2.4629917 0.9839373 4.8691654 10.994581 -0.810657 -1.8380024 7.4237833 3.131649 -3.7626584 -5.7811236 1.1452657 -0.8682563 -1.5173826 -3.9552839 -0.25889188 1.5688871 0.43711883 1.0224365 7.103689 5.623809 -4.425893 5.656809 3.0087316 5.8539343 -0.87756205 -0.97275084 -1.1691935 -4.2948937 -4.3771877 -1.3957584 -2.7573643 3.3059645 4.1710963 -5.6242166 -0.45802075 1.110049 1.368828 -1.6091135 0.15271436 -1.0725511 1.0076671 -6.786969 0.90305746 -1.7551625 -0.1008161 -5.480851 6.2855177 3.263613 3.3001661 -2.5656242 -2.99036 0.7008279 4.949727 1.9200257 0.71203023 7.1646423 1.0904636 4.5257797 -5.907113 -1.3839719 -2.5247037 0.46257988 -1.7350193 -1.5050896 -1.3035098 1.555088 0.755578 0.46099895 -1.6976429 1.2434404 -1.3274372 -5.6790237 1.8747131 5.172546 0.4269482 3.0112507 0.2649452 -0.006186053 5.454558 -6.1068897 1.209572 -2.8534033 -5.1971684 9.398667 -3.671458 0.38220423 4.087034 6.81927 6.437471 8.02514 -1.2076648 -10.887751 0.5891598 6.5154214 -9.195883 13.999129 4.7176347 -2.9022605 6.0822415 3.9654095 1.1795106 -9.470081 9.340226 13.505039 2.4875743 3.0508099 -3.2228642 8.937277 7.66671 -1.5876511 -1.2123249 3.7581146 4.5626926 10.235346 -3.9119933 -3.4928203 10.233254 -10.817847 1.3027328 7.648638 -1.3575269 -10.9517765 2.3327453 -2.6127975 -0.5747233 9.127885 4.957258 8.88385 -5.4252963 -3.5482426 -1.249581 -10.081759 -1.7831594 2.2486334 -5.816804 16.807484 5.787416 -1.7543079 -0.020540684 2.818113 -0.6561737 8.035991 -3.388673 3.009463 -2.1982088 3.5803697 0.43067816 -0.2281239 1.4794085 -1.9313451 0.013345391 -1.4522316 -3.6038628 6.5903263 -3.6350155 -1.4238912 -1.7108934 -1.238031 -4.1054664 9.249758 -0.49007675 -0.68947834 0.759058 -1.6495439 1.3349699 -2.9929347 -3.5951095 0.4480592 0.7766588 4.4448023 -3.8714128 3.681606 5.0263805 2.6124763 1.4993014 0.9556966 -3.951364 3.2670755 4.394629 1.366875 4.3666267 1.4029688 5.211574 0.7273513 8.09152 2.9545557 5.381091 -0.22179097 -3.008464 -0.9029286 -12.175627 -2.9926395 2.1656098 -4.195345 -5.5956073 -1.7172246 -4.1438775 3.3969293 -2.9265423 -1.0220641 4.2657843 0.32143006 0.005184889 -0.76547796 2.9422057 3.938408 -0.2856356 -1.8945601 -2.65732 -0.5730585 -4.7070827 -3.519301 0.19999684 1.6424048 1.0165732 1.5258493 -2.8350613 -2.5353484 -2.6554751 4.908271 3.109439 3.022288 2.2696033 1.5984871 4.9395204 -0.16539209 -10.531565 -2.8975043 -2.5340767 -3.5920136 -1.9182785 -0.84111285 2.7830782 -0.7972298 -1.5077066 2.3951724 2.7548666 1.9825376 3.238473 0.008221716 1.9062467 2.9730093 1.0587444 11.3894 -0.03258717 2.3680756 -1.6507584 1.0145025 1.0490707 -0.15385062 -4.241748 1.0323923 1.3849199 2.7595637 -6.3534408 -0.41370988 -4.4765205 3.324789 -1.3445148 3.1736257 -1.2947258 7.576871 -2.9386537 1.4752289 -7.4862924 0.4822814 2.684947 1.0095572 1.31394	3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine is puromycin derivative that lacks the methoxyphenylalanyl group on the amine of the sugar ring. It is a 3'-deoxyribonucleoside and a member of adenosines.
9828112	1.1440978 2.3668363 1.4266521 -0.050952297 -0.3579119 -5.232339 -0.6925084 0.54433364 3.0800118 2.0665016 0.21574247 -1.6332266 -2.2284327 2.9554415 0.92967224 0.02325198 2.1395168 -1.6855614 -7.4002686 3.5763662 -1.8191497 -4.4565477 -3.561125 -1.3499054 -3.0736444 0.6158612 0.45572594 2.7113774 0.40175965 -1.4507095 0.75405234 -0.32385424 0.9989907 2.6506166 5.4826035 0.036972623 -1.5034552 2.642652 -0.14831142 -0.7780341 -3.9197617 1.217118 0.872329 0.9892409 -0.8916388 0.40083858 0.3100639 1.8853732 -0.047757175 4.9276347 1.5730022 -1.8749404 2.745987 -0.19711536 3.1616027 -0.044193283 -1.0414703 2.2654438 -1.184178 -0.7479495 1.4228301 -1.8617582 0.22713897 2.8160539 -1.3440826 -1.2712317 0.85058546 1.7298524 -0.08172616 -3.142344 -0.14795782 1.9337772 -2.316184 1.4094528 0.9921437 -1.786878 -3.8714912 3.8247836 -0.4164577 0.3485442 -2.0885983 -2.2401414 -0.76023054 0.8775753 1.0827969 -1.138118 3.4216893 0.046670776 2.6865668 -1.445839 0.48519868 -0.0045536757 0.067395896 0.2453893 -0.4372279 -0.8264201 2.0342224 0.54242444 -0.17305386 -1.9183828 1.9528826 -0.037718575 -3.819536 -0.60468954 3.2673683 1.6830206 -0.75670314 0.45948207 0.14804098 1.7337501 -2.2085423 0.78192174 2.471888 -0.8748355 4.4914694 -3.2298064 -1.7126884 0.92698926 3.4134147 2.0483541 2.5033991 0.83386683 -4.2475986 -0.9025656 1.8212678 -5.410742 3.8491504 2.2238941 -3.3898058 2.374637 -0.117411554 1.6031905 -4.0539165 4.014618 5.9862976 1.0947653 2.5921502 0.02194613 3.672674 4.1557136 -1.9641876 0.3883451 1.1006933 1.4178202 5.760398 -1.3660187 -2.9690819 5.201121 -3.7829037 1.2020553 2.6585636 1.4084054 -3.474966 0.21056509 -0.15723768 1.6221466 5.6312685 3.3622599 5.1948857 -1.6095467 -5.445547 -0.32310835 -2.9938967 -0.70269233 0.15305546 -0.8237115 7.8274045 2.451021 -3.042994 -0.3923748 1.667236 3.0334852 2.143898 -1.1877581 -1.1040924 0.44681177 3.9941745 3.584918 -0.023356713 0.908763 -2.4751601 0.6155961 -2.987113 0.6114751 0.7263867 -0.99420464 1.554872 -3.3453207 0.703061 -0.38694072 2.2189329 2.0940757 0.26316994 0.84422827 -0.0038068816 3.313268 0.6207266 0.3020084 0.40625915 1.4672775 0.9383658 0.1852094 1.7905604 3.485391 2.3040764 0.029079236 -0.5042412 -0.8227227 -0.068055674 2.4147458 1.5219445 -0.34390888 -2.7829597 -1.2841157 -1.3888527 2.4631088 0.027934343 -0.31971154 0.9165425 -2.2833014 -0.7538944 -1.1253111 -0.0045353696 2.6945305 -1.1296952 -3.0339777 -3.3795607 0.49578875 1.1833358 0.3519929 0.8720695 -0.21723159 1.416397 1.381517 -0.99287266 0.25112548 3.670414 0.20306252 -3.4391136 -2.4289021 -1.7120097 -1.1921383 -0.8264233 0.4921072 2.3465347 0.67664415 -0.034352064 -1.0791056 -0.7138625 -0.9998349 1.7465532 1.0502794 -1.9333588 0.9499526 2.6303785 2.274833 0.6162071 -4.4126477 -2.6224217 0.6014539 -2.6147552 -1.6889389 0.23148462 0.25232035 0.00562644 -1.91949 2.2239616 0.0662335 2.6654944 0.097969905 -0.014560208 1.0268246 0.3158799 -1.0149825 4.7662554 4.128994 0.5466621 -2.5408976 1.1237775 1.2187155 0.574227 -1.3952721 0.6805433 -0.13568774 1.8754916 -3.6600451 -2.518928 -1.6045947 3.6404603 1.2198167 0.4423548 -2.02571 5.9227233 -0.13784792 0.8980607 -4.8221273 -0.08853996 -0.7811345 1.9290712 2.0353904	2-deoxy-D-ribofuranose is a deoxypentose that is D-ribofuranose in which the hydroxy group at position C-2 is replaced by hydrogen. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite.
3672	-1.7427205 2.379385 -1.7392131 -3.2487745 -1.2045078 -4.7656417 -2.3124928 1.1579957 -3.4865549 0.9172009 3.5534358 -6.5302715 0.80004585 3.7873623 0.71566147 -0.6340915 -0.78395176 -0.95706 -5.5742087 2.51296 -5.382743 -2.0580382 -0.8672982 -5.0521326 -0.66057515 -0.7333989 -0.18190421 5.5927935 -2.3141656 -3.2267478 0.24494873 -2.5820792 0.06161076 2.4206932 1.6405301 3.476962 0.32724637 1.27033 -1.5369812 2.871887 -1.6258014 0.69114244 0.65456927 -2.6723132 -3.768654 -2.1879096 4.2778807 -0.7810491 -0.36882818 3.4563277 4.061389 1.5100188 0.50939345 2.0826387 -0.232449 -0.8052477 0.26671728 -1.7880287 -1.646855 -1.3055055 -2.6510277 -2.6903944 1.2897791 4.018004 -1.9389511 2.264308 1.9901043 0.76950824 -0.08018982 0.5389372 -0.3458505 4.0967264 -3.2411175 -0.38688543 -2.07373 -1.2049948 -3.0792685 3.3195784 2.6110926 5.0239744 -0.2528463 -0.5582174 -0.09301342 1.5347013 0.43972546 -2.6033256 0.54741454 0.15249352 5.629589 -1.2213205 -1.5989084 -3.3034055 -0.9568949 1.0665549 -0.26582465 2.667722 -0.31235498 1.2330973 -5.0643597 0.31417707 0.12513736 -1.507786 -2.9703054 -1.9711156 1.6571121 -0.02541101 -1.9363443 -1.071848 -0.623853 1.758736 -1.8292361 -4.901797 -4.758178 -1.3014492 1.4035296 -1.5487139 3.3216023 2.488104 0.5207204 3.5753555 0.1433723 0.80251336 -2.79082 0.31150675 2.6259325 -4.135775 4.055188 6.242916 0.08634191 -0.82970315 5.8717375 0.16772056 -5.8192263 1.5725473 2.286193 0.5472329 -2.2987988 -1.0447341 4.7301183 0.5472368 -2.9141614 -0.15163025 -0.75996494 2.5945141 6.459089 -6.822956 -1.061677 1.1042422 -3.5418713 0.9842499 2.3847113 -4.0988913 -7.4950476 2.3096068 0.23704585 -1.3385091 1.7958689 1.5877447 1.3637055 -3.4900525 -1.3540696 0.17911828 -1.1026839 -4.1220236 1.2151867 -2.161436 6.5162053 2.4854503 -1.6885445 -1.6755583 -1.2587435 2.3861625 2.3611422 1.0385362 -0.38320652 -3.4001398 4.8276978 1.9240364 -6.2258077 -4.523325 4.9612346 -0.8559005 -3.3990402 0.48815656 3.6070848 1.7615771 -4.0644684 2.702248 -0.037365556 2.3743725 4.7677736 1.6906841 0.596244 -3.5963933 -1.5401044 -1.6131766 2.0515034 2.1188815 0.5401191 -0.582216 -1.1729523 -3.1209862 0.72375506 2.7240577 -0.009691376 0.17242277 1.6964444 -1.0674654 3.8319535 1.4883082 0.26335818 0.90741324 -0.482935 0.9523116 1.668729 1.5708604 -3.1803892 1.8634357 1.1340504 -1.5340958 0.033595115 -3.3055208 -4.3832226 -0.397311 -6.6127334 1.1871063 1.9739811 0.741951 -2.5172267 1.0771484 2.3447397 6.1213727 -1.4237438 -2.547324 0.95446295 -0.19099525 -0.35064209 0.013627339 -0.041787624 -0.29573658 -1.475283 -0.16788153 0.559656 0.32397085 0.79136837 -1.8389107 0.34169656 0.083890945 -3.9291258 0.4352901 2.2415905 3.6423016 0.5247382 0.8301624 -3.2602992 -0.5742016 2.4879038 -1.1831809 0.303567 -0.9061176 0.032828797 -1.5810243 -2.7208834 1.781351 -2.3765922 1.2265071 0.8837183 0.074047685 1.7441368 0.63987195 1.0608817 -2.6806302 -0.9882295 4.325618 6.8891664 -2.3606603 2.3060966 3.1123338 -0.7422782 -1.1254203 -5.882312 -2.8470123 -2.7038171 4.894366 4.3209352 -0.91800416 1.1311691 0.3427425 3.606558 0.2262583 4.1415606 0.66307604 4.3820734 -4.829843 -1.5123091 -4.352771 -1.0487171 0.11687046 0.50161874 2.4291737	Ibuprofen is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a xenobiotic, an environmental contaminant, a radical scavenger and a drug allergen. It derives from a propionic acid. It is a conjugate acid of an ibuprofen(1-).
56927916	0.4384808 1.8216877 0.13041809 -4.5128508 -2.8730075 -4.4729586 -0.47004086 1.3589971 -2.2221146 0.8740109 1.5185714 -6.287566 -0.29362273 1.4077272 -1.3655003 -2.2900813 -1.5497186 -1.847398 -4.46725 1.8142867 -6.1093903 -3.7429633 -1.996025 -4.726653 -2.9575233 1.3704042 1.525077 5.354853 -1.779257 -4.303454 -0.13493967 -3.4825623 -2.0729628 4.17403 4.8694797 2.8378398 -1.535687 2.663678 -2.6763039 4.1022477 -1.0238873 -1.871877 -0.8166387 -1.6811882 -4.7240095 0.2964073 0.526206 1.5406444 -0.15400384 3.8853106 3.7998168 0.6975653 1.5283593 2.6451132 2.228506 -0.27191383 3.2834518 -0.0040604025 -0.80538553 -1.9221679 -0.4381811 -5.017013 3.230064 5.1604733 -1.2007879 1.2549671 3.3288178 1.109577 0.32085523 -1.1162397 0.23046426 3.8943846 -5.1130314 -0.70542943 -2.9642744 -0.60042375 -2.83381 2.2882683 0.7755659 3.2340782 -3.049571 -0.74180377 -1.1708263 2.917256 2.1440153 -3.5326622 1.4702142 2.0024047 5.1232862 -0.18998542 -1.4612095 -0.35062724 -0.32688913 0.55326146 -0.7378851 4.1681614 -0.52688324 1.6614982 -1.7564806 0.947845 1.853251 0.076591596 -1.9534465 -2.3955755 -1.8269353 -0.8563749 -3.1650438 1.0086251 -1.0315565 2.8180175 -2.5585854 -2.8638334 -4.8308244 0.07634874 0.66371727 -0.9359207 0.86099243 2.1625056 1.9646463 3.7509289 3.2414598 1.1500925 -2.533007 0.54279464 -0.4716503 -3.731795 4.8007517 5.966733 -1.3838742 -0.118400306 5.5017233 -1.3028952 -4.0894365 1.2794225 1.7906858 -1.0491246 -1.2087003 0.97842526 7.81556 -1.3212819 -3.2224464 -0.5716973 -1.303378 3.0313299 3.494473 -6.4469433 -0.37739182 1.5457083 -1.2261559 0.42439747 -1.2275091 -1.2202038 -6.1871414 2.257147 1.2313803 -1.4342082 2.1708765 2.99 3.6554601 -0.7925949 -3.4428334 1.2095141 -0.53430974 -4.7721257 -0.40910375 -1.5886706 3.4882808 2.0233219 -1.605308 1.7464794 -0.6231948 5.222282 -0.158966 1.285138 -1.8944423 -2.0676181 4.3277416 4.601951 -3.9662378 -7.4656744 2.2401059 -0.21262273 -2.26651 2.0536697 2.8293834 0.9055296 -1.9583739 2.693559 2.3846216 4.912319 3.053226 5.804999 -0.5797909 -2.452406 0.032552272 -0.5286689 1.4199611 2.1511886 0.8517156 -0.4746458 -1.8703084 1.50197 2.1648583 3.3973799 0.1032665 -1.3236972 1.2766627 0.2269451 2.3295507 1.0892266 1.0744913 -1.9469907 -1.3621047 -0.27377713 -0.5654974 0.7777046 -1.9660658 -0.20232847 2.4213002 -0.14263952 -1.1000091 0.29844406 -1.7899742 1.6496215 -6.2214894 0.057082772 -1.5701264 1.984847 -3.4434655 3.0389607 1.1583984 2.0022821 -2.6129382 -2.1644373 4.4863067 -1.203706 3.1639385 -0.76780915 -1.1504933 -0.87470806 -0.7208843 1.6790293 1.3388894 -1.5168773 3.1689444 0.6360696 -1.8143734 -0.15136755 -2.5257113 -0.38488296 3.576256 1.0078137 -0.045575805 2.5275686 -0.9200057 -0.82963145 2.5617113 -0.62196267 -0.5142359 1.1447406 1.4906261 -1.6605754 -0.33010235 0.47339723 1.5613064 3.2875626 1.2977679 -0.060044184 2.9359922 -2.0214477 0.040709853 -1.8631954 0.3876379 1.5281739 4.432126 0.89040446 1.3278896 -0.013115481 -0.3741209 -1.499011 -3.5679417 1.3928592 -0.7549615 1.2314775 4.3394923 0.35310522 -1.4214668 -0.16349947 2.5729892 0.019826591 5.2043347 1.6698365 3.8417187 -5.2647896 -2.422246 -6.226929 -1.845977 0.5445324 1.6169908 1.865902	6-hydroxy-3,7-dimethyloctanoate is a hydroxy fatty acid anion that is the conjugate base of 6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from an octanoate. It is a conjugate base of a 6-hydroxy-3,7-dimethyloctanoic acid.
29982675	6.436301 5.2294827 0.02782321 -6.189631 -7.308277 -4.785102 -6.6547127 0.7985907 -4.0241313 6.6911488 14.202781 -6.4256725 6.3808737 8.181959 3.6072512 -6.377681 8.506679 -0.7977823 -9.5950985 3.2028813 -0.8522005 -7.9462504 -3.9260812 -6.457402 -7.0567346 0.7655209 6.2917223 15.531979 -3.1202247 -8.624311 -1.8491819 0.15621544 -1.0904822 4.774199 11.364586 4.542076 2.5417216 1.499962 1.375878 2.0604904 1.3995346 0.81920636 4.365811 -5.858641 -0.54413086 2.95236 0.24517132 -3.1967578 -0.67225695 -1.7937492 8.123493 -1.343276 0.34209472 4.5864935 -0.19546413 2.730528 -2.2151685 1.4599448 0.048073083 -1.8845994 4.1709294 -0.15854588 -3.4593754 6.737656 -3.0638661 2.38889 3.0202749 3.9387863 3.5453248 -6.412755 5.687889 0.85630804 -10.214643 -3.3728251 -2.51914 -3.4962137 -7.4919944 7.56314 6.464884 6.1171336 -3.4380794 -3.0000951 -1.0662665 7.924735 1.3841991 -2.1922 -6.130916 -4.761222 7.155736 -3.442689 0.050142445 -0.17508096 3.0582795 2.8014708 -2.2258615 3.1006694 1.6862441 -0.12877783 -4.5387115 0.07045473 4.295808 -9.260809 -5.176956 -1.5724292 -0.79577124 4.2432704 -2.3254714 -5.0869875 1.9531213 3.0659592 -3.2722933 2.6752615 -8.595766 -7.167052 3.3243053 -4.065232 -2.5573716 3.338093 4.070364 9.461058 6.2314343 -1.7489918 5.4756303 -1.3354187 6.1224465 -11.501298 8.49473 3.7594576 -1.9903353 6.0980535 1.9129024 -2.079646 -10.195008 2.484856 6.7680664 0.95483035 1.1002681 -0.8170847 11.905552 9.700368 -1.6203152 0.09045283 -0.5512691 5.648209 4.3790126 -13.945456 -6.5186048 4.7959547 -2.1666021 -3.8606553 -5.6086807 -1.4504935 -9.997929 3.0747602 5.0337906 -5.152866 -1.0275625 4.9911494 7.3878446 -6.145619 -5.714993 6.6999655 -0.087719515 -4.8200803 1.5612204 0.4449376 3.0103846 8.917938 -5.3573046 -1.2426295 -0.2267879 9.370434 -0.71940696 4.2013164 -3.8315566 -0.9002403 4.2236767 5.0490513 -0.531916 0.38558555 2.1310158 -0.9961783 -9.142874 -1.7056849 0.046460077 -1.6537337 -10.019348 3.729549 -2.0491993 0.28896376 5.7893934 6.7258224 4.869049 -3.5839906 4.0887523 3.344948 9.749758 -4.5057783 3.690362 2.458489 2.3028853 1.3199097 1.4905392 5.0052314 -2.4160998 -0.74715936 4.7835517 -4.7790694 5.7139306 -1.1781404 -1.3179507 4.214126 3.7729266 -2.526291 6.6988435 -2.996986 1.3100687 -4.0435348 1.1027474 2.6729054 3.4541135 2.6413918 -7.322404 1.3058221 -4.967206 1.8519398 2.153742 0.69046426 0.7095505 2.5116599 0.68424654 4.99605 1.077125 -5.863237 1.198432 -3.1987412 -1.1828845 -5.4779425 -3.6600926 -8.050372 -2.256792 -0.08703782 -3.5740712 -2.2493377 -2.3681724 2.1206555 -1.052411 4.088805 -4.0733743 1.6303335 2.6363232 3.0106063 -0.16940066 0.47982436 -0.74810445 -1.0189005 6.232761 -0.9929447 0.2315394 -5.317847 -1.802577 -4.614573 -6.4539156 -0.016019449 -5.6035028 4.632458 5.5515003 2.0470183 3.803784 -2.1293705 -1.3784251 -2.4472952 2.8715382 7.995233 -2.6899178 1.6218128 1.3921931 6.4862823 0.52843004 -2.8375251 -11.798377 5.8412786 -3.581458 0.55658597 1.002851 0.015196353 -2.2269778 1.4132131 5.5341835 5.405356 4.7663474 2.5556784 3.9851747 1.3963194 -3.0460284 -6.4684243 0.4589899 1.9485419 2.7943988 4.286129	9-cis-4-oxoretinoate is a retinoid anion that is the conjugate base of 9-cis-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-oxoretinoic acid.
122391286	2.0486372 7.029727 3.84934 -1.8553118 -0.9678874 -10.554006 0.12189669 1.7619463 5.684493 3.6139781 3.355706 -3.3538642 -4.4583297 4.1795964 1.4698727 -2.4796038 3.415366 -2.2836409 -12.958273 5.069638 -4.168053 -9.871799 -7.305204 -1.3867842 -7.0797544 2.545106 0.5256969 4.0033712 -1.02232 -4.149095 -0.48923296 -1.9488329 1.581934 4.312912 9.23341 0.7719585 -1.4641562 6.2482357 -1.140465 -0.09308296 -6.915265 2.1565948 0.36850852 -1.9840515 -2.9647532 2.0164208 1.028357 2.1988568 -2.0287998 5.4490385 5.3519993 -2.7759147 4.8455224 0.74553204 6.7051573 1.4148841 -3.2098475 3.7816591 -3.964088 -2.192224 4.3327804 -4.5016794 0.98470676 5.855367 -1.0294831 -0.5740334 2.081343 2.0365732 0.7344385 -4.2669487 -0.6774297 3.0128903 -5.662945 2.1286445 1.8664427 -1.262244 -6.380893 5.9042487 -0.39649224 1.1348265 -2.0698202 -4.4789443 -2.4107342 0.07658088 -0.05710607 -1.2713567 7.02529 2.4043777 5.5337977 -1.253638 0.30589184 -0.36577353 -0.0018030852 -0.5047756 -2.1777177 1.387069 6.6714277 1.9840199 0.77735555 -0.77738523 5.5446978 0.7001116 -7.181982 -0.48464602 2.498116 0.79238933 1.0429205 -0.27196595 2.522077 3.9819093 -4.8642135 1.6907457 2.8720102 -1.1782742 10.498546 -2.579195 -2.2752697 -1.4240738 4.7925186 3.9453876 5.7774296 0.73411894 -10.437688 -0.42422366 2.6458066 -9.624574 6.8800077 5.800695 -3.5002418 5.8728814 0.08505301 2.3291101 -6.3429523 6.201385 12.178156 2.5103765 6.523886 -1.0540524 9.387727 5.6868553 -1.931795 0.51171446 0.5404523 2.0525107 9.771897 -5.661739 -4.023563 9.025813 -5.4963055 1.1889594 4.7944503 2.8253334 -7.774237 -0.031562805 0.19874507 4.622676 8.9584675 6.5405564 8.4451065 -2.340804 -6.5586605 1.3914974 -5.351739 -2.260722 1.5968367 -2.4374874 14.064338 2.4452195 -7.471414 -0.17611445 5.102926 6.9021797 4.2763753 -2.983138 -2.6996276 -0.17832646 7.378666 5.201535 1.769453 -0.30956233 -6.177643 0.4878944 -6.561947 -0.3890071 0.9297112 -1.3560423 2.3651505 -2.4923174 1.5482383 -0.9612156 3.734747 5.5980563 1.1062936 1.9929147 -0.25569594 3.121473 4.0622587 -0.29447594 -1.5280393 0.6293504 -2.129831 -1.2573881 4.1391606 7.775082 3.9005916 0.5786234 0.5013589 1.0998138 3.4637656 6.443432 1.250751 -1.3759419 -4.545758 -3.3393712 -2.562584 1.517992 -0.59878856 2.636815 5.902972 -0.8409038 -1.9587803 -3.3345215 -0.86053306 5.140701 -2.303135 -6.498414 -3.7336562 1.033298 1.8239685 0.67461115 0.30216628 1.722415 1.1917952 2.50989 -1.8266941 -1.8383241 6.03348 -1.010263 -5.3604383 -3.6177075 -0.42402807 -0.8600407 -2.5964968 -1.1461271 6.110569 0.03844642 -1.4915614 -1.4280869 0.24746694 -1.5230243 2.0550182 0.68859386 -2.547803 2.7887874 3.1111612 3.916834 -0.9607217 -6.3849936 -2.675195 2.0341163 -3.6374702 -1.9097462 2.1474276 0.09865244 2.8573658 -2.8318615 2.6866188 0.13039146 2.661376 -2.4529939 1.461399 1.7491949 1.0939794 -0.7874289 8.339076 8.158922 0.7780379 -4.5213356 1.6590457 3.3366404 1.7105886 -4.154183 -2.9346776 -0.16218182 4.2393174 -5.9085665 -3.179792 -2.702025 5.2275076 2.829098 3.744004 -3.2313633 9.73727 -1.0849586 0.8098872 -7.1389484 -1.8970306 -0.031593807 6.1530104 4.0531425	Alpha-D-sedoheptulopyranose 7-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-sedoheptulopyranose 7-phosphate.
71464685	-1.6254746 6.4586606 -0.59203005 -11.856307 -1.6238312 -12.928876 -2.3444269 5.0271416 -6.7422566 0.7818927 5.8841968 -10.650107 0.80189604 -0.9031178 -1.4737808 -6.1957326 -1.2485019 -2.064422 -10.909819 6.199097 -11.189178 -6.206918 -3.377468 -9.785383 -3.8988233 0.93558335 5.2232966 6.554839 -5.497411 -9.948337 -0.13666944 -5.684922 0.51220155 8.1026535 3.4127126 7.4909763 0.9150032 5.0858765 -0.74582076 11.335326 -3.8929534 0.52643967 -1.1953278 -2.975935 -14.108302 -2.3148737 2.9113784 2.1929336 -3.4666681 8.409378 9.341061 3.7737699 0.757722 6.606754 4.7509403 -1.2811615 4.893605 -0.05195552 -2.6821487 -3.1355174 -1.3084024 -6.196 9.16366 7.6410666 -7.957796 7.015934 6.1528096 3.7047813 0.11933279 1.6882474 0.26920587 9.64265 -10.474173 0.13700755 -5.9273643 -1.0470909 -6.616841 0.7481526 2.5333705 10.89728 -8.609516 -5.142999 -2.6512005 6.927113 5.1437597 -6.0369506 0.6222031 4.6627355 9.129957 -0.06621334 -2.2208 -1.9831513 -1.8149724 5.8870225 -0.6398151 3.4375367 0.3354715 0.031081058 -8.896894 2.8042884 2.0380027 1.5223534 -5.8720093 -6.4357357 0.6584322 -3.7514327 -4.3906994 -1.1953342 -1.3385549 6.4734435 -7.0349183 -8.841695 -10.010783 0.9328759 1.759773 -3.3191018 5.1007476 7.7369976 2.2513974 8.528281 2.9631467 -0.33930838 -6.9100814 -0.44316792 7.1441708 -10.646199 12.305911 14.258549 -0.6253078 1.1741484 15.327742 1.0358495 -10.494666 8.366484 8.174858 -1.951888 -5.1679106 -3.0896235 14.613315 -0.116760455 -2.7733977 -3.1681764 1.3496498 8.475628 14.106045 -15.87859 -2.6335318 5.212295 -9.239375 0.44127303 5.757111 -5.0513806 -11.165272 5.5584254 -1.2094206 -1.0767663 7.5342298 4.588988 8.360061 -7.0028825 -11.223943 0.3400842 -4.849363 -9.367488 3.4747007 -8.648537 17.062584 5.1519804 -6.090901 -1.3045436 -3.6815023 6.661183 4.6920776 2.1176908 -0.48082545 -6.763278 16.306898 11.107377 -16.174206 -16.64111 11.153084 -2.720228 -7.864078 5.1367235 9.155976 5.4335685 -6.7102737 3.6009693 3.525112 8.191027 11.261657 7.508388 2.965525 -8.545427 -4.1078854 -0.53691745 5.555783 4.808939 2.071141 -2.4060133 -6.1194563 -7.3377833 2.36226 7.6253033 -1.4124748 -2.7169726 7.752365 2.7514198 8.564403 5.8932347 2.3684509 2.2145462 0.5383082 -1.4074651 4.394322 4.26465 -10.276742 0.58931446 5.4314537 -0.42895824 0.29689962 0.962519 -8.048397 3.266969 -14.301313 2.063154 -1.0072325 4.1678395 -8.820067 5.80478 1.9115998 6.893604 -8.761104 -5.094945 3.676562 2.376906 4.371068 -0.51977456 -1.9044245 0.559801 2.8901145 1.1774484 -0.9875995 -1.450036 3.2624373 -6.0665946 -0.95485735 -1.8551059 -8.305244 3.124546 9.394174 6.7556224 -0.45952702 3.953445 -6.0433435 -0.07987318 10.889774 -3.7905378 3.055149 -1.8640993 1.7531267 -7.5846004 -4.510637 1.4232582 -0.100302376 1.5345166 3.7637684 4.5010295 7.3405466 -3.0355134 -1.2953533 -1.8659841 3.7730675 8.50913 12.219625 -3.9632728 0.3651956 4.5314083 -4.238441 -2.296496 -10.493697 -0.92824805 -2.0858197 7.318747 10.111231 -0.56778634 2.4382517 1.6194644 6.518928 -2.1249263 13.901448 -1.0477226 8.7554655 -7.3060727 -3.2137897 -9.747047 0.97918963 0.6038031 5.399828 5.268832	Glu-Leu-Phe-Ala is a tetrapeptide composed of L-glutamic acid, L-leucine, L-phenylalanine and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-leucine, a L-phenylalanine and a L-alanine.
9983303	3.7383313 10.868128 -5.0402145 -7.2073007 0.9162254 -5.6828756 -15.120078 6.6291127 -6.648307 3.6943257 11.444445 -10.893644 -2.3566153 15.47399 3.2244337 -2.2059321 10.488082 1.7166308 -10.340754 8.836271 -10.380041 -0.8947416 -5.7707553 -10.800377 -0.15696308 -1.363716 -0.93370056 13.515664 -4.8138347 -5.1182513 1.7558154 1.5466719 5.7280726 8.462351 2.3564982 5.15944 4.0581527 5.735917 -0.8668096 -3.493451 -6.2547584 2.7315333 6.2286997 -5.356136 0.01207564 -3.5250013 13.0083275 -9.306185 -0.82896173 5.254882 9.448713 -1.7736536 5.475638 3.812231 -4.1506367 1.1195269 -3.5805743 -3.8403358 -9.283559 -0.2163808 3.6143663 -1.9083924 -2.6481133 5.0519195 -2.2495341 3.2283216 -0.7523908 3.0603576 0.0013277382 2.0826313 0.116339825 1.3144108 -2.5798986 -2.288648 -1.8646091 -2.5954838 -4.457357 15.670594 14.409635 11.256283 -1.1970763 -8.717318 2.2871814 5.3962975 2.024402 -6.1502595 1.9993533 -3.9327686 17.31676 -8.237442 -3.5647335 -10.092425 -4.9864855 0.78059113 -2.755183 4.570423 -2.9770224 -2.8926394 -9.795872 3.3924322 -3.008838 -12.095398 -11.662526 -4.341154 9.9687395 2.4725204 -1.4415869 -8.137483 -0.35518426 6.5006423 -6.7009244 -2.6604564 -2.0200667 -2.298821 14.664671 -10.916272 1.587646 2.0620258 4.8190765 11.912667 2.2592518 -2.1743894 -8.978876 -2.1300511 14.614801 -11.99204 13.510783 8.73091 -0.8974879 5.2886596 6.3348575 2.1393545 -17.390623 7.748705 14.226494 4.9535627 0.20730206 -6.083179 3.3015022 11.524182 -2.6058547 -3.700769 1.4325385 8.762801 10.5158825 -6.321532 -6.024561 8.938547 -10.990137 1.6266189 10.5562315 -5.7282495 -12.987288 2.1285386 -3.301982 -4.0355244 5.3130455 1.8805641 3.1290376 -11.879257 -3.6221497 -4.5011277 -13.409645 -4.5769024 5.7117376 -8.535834 15.766911 6.248609 -3.3370724 -5.8440313 -4.550214 -4.3837123 11.07905 -5.123818 4.083366 -3.9904094 2.5614014 3.584804 -6.3547664 4.8150806 10.029325 1.1974968 -6.8528275 -0.22681305 7.752904 0.86267364 -6.882202 4.548028 -2.1401913 1.8115028 15.060935 -4.485518 0.95447785 -3.518023 -9.989117 -3.8457222 3.020337 -1.618247 -0.53548366 0.104736336 5.1790757 -10.745813 0.9274722 5.2082195 1.4279255 7.9969873 2.0228822 -3.934503 6.0813346 8.116864 -0.92563415 9.831729 2.2023182 3.6401212 10.770641 2.5648618 -0.059208065 -1.3529791 -7.723042 -2.1244495 8.298624 -14.753836 -13.167311 -9.5015545 -7.4817758 -0.92430055 10.839298 -8.257673 1.6760018 -4.530276 -3.3224921 9.703875 6.645743 -4.6179767 -2.3013434 3.6204858 -3.7166543 5.2996035 2.9971921 -1.7736807 3.1682813 -14.238683 -12.154212 1.9391824 -5.777985 -5.503933 9.448232 3.3243573 -11.068082 2.1787105 7.438828 9.493057 13.137371 -0.78822327 -9.677261 3.611753 9.441405 -7.5068955 1.549025 -15.173665 -4.741234 -3.2750835 -9.814905 9.849234 -15.740327 -2.99289 -6.22013 -0.12243681 3.2975898 9.935898 1.2048769 -2.0961587 0.3932468 10.8120165 19.365402 -11.721232 1.1495225 5.339586 -4.7408876 -1.608031 -16.161594 -11.239053 -6.3877892 12.273887 4.673667 -8.637642 0.9317168 -3.0594537 8.305314 -2.4055927 1.94976 -2.3812633 14.902877 -5.809489 3.2210476 -12.441084 2.0573854 -0.49965024 -2.8477967 8.379647	4-methyl-N-[3-(morpholin-4-yl)phenyl]-3-[3-(piperidin-4-yl)-1,2-benzoxazol-6-yl]benzamide is a biaryl resulting from the formal oxidative coupling of the 6 position of 3-(piperidin-4-yl)-1,2-benzoxazole with the 3 position of p-toluic acid and subsequent condensation of the carboxy group with the primary amino group of 3-(morpholin-4-yl)aniline to give the corresponding carboxamide. An inhibitor of p38-alpha MAP kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a biaryl, a member of morpholines, a member of benzamides, a member of 1,2-benzoxazoles, a member of piperidines and a secondary amino compound.
10197842	0.3384418 0.9211425 -0.10618979 -2.1970909 -0.7585255 -2.9457638 -0.19779803 2.15601 -1.3163484 1.5987129 2.0591786 -5.024582 0.2273489 -0.09901922 -2.144566 -2.6207442 -2.5649824 -0.28756183 -2.9531884 1.5385451 -3.8832083 -2.2862256 -3.912795 -2.8503401 -1.1606243 2.3635921 -0.044083204 1.4184543 -1.2599378 -3.8081412 -0.41882357 -2.6025078 -0.029118486 1.9222804 3.458413 0.06209614 -1.5933578 3.2563198 0.38809317 3.413089 -1.4517477 -1.6933813 -0.99905574 0.09422026 -3.6007295 1.4369866 -0.59232223 0.8161282 -2.259354 1.5257013 2.9326482 -0.5276629 0.06068825 1.3912978 2.1175637 -1.1060393 1.7148142 -0.8589722 -1.2522287 -0.98640746 -0.8031519 -2.0272958 2.6226435 3.0402465 -1.4350454 2.2289429 1.0459177 0.71520746 -0.41625392 -0.16795975 1.0390517 1.7510378 -3.6117537 -0.548696 -2.3907104 -0.1617367 -1.1000403 -0.22350639 -0.8751833 2.2247229 -2.9832704 -1.7570597 -1.4547117 2.0779212 0.66788405 -1.7891316 1.3440483 2.9108686 1.3040303 0.8430554 -1.0724989 0.82977885 -0.4043981 0.64144063 -2.2305522 1.1734564 0.67559725 -1.2268995 -0.7936628 0.35469913 2.3638673 1.4586124 -1.684568 -0.8413057 -2.4427547 -1.0175219 1.1565106 -0.4422353 -0.38220435 1.9416672 -1.2132274 -0.9989782 -2.875619 0.03377425 1.4818683 0.05185303 2.0143085 -0.22610451 2.364102 2.2143753 2.391715 -0.27033362 -2.732417 0.096728906 -0.37293032 -2.465176 3.9599342 3.8125749 0.4967842 0.050542444 4.103352 -0.6836371 -1.4884969 1.0357189 1.412955 -0.7601679 0.3783577 1.0059094 5.249752 -1.2752987 -0.6462284 0.49587113 1.7859735 2.2240286 3.5114896 -3.1733057 -0.55263585 3.190854 -1.3396578 0.94158244 -0.19709834 0.12575133 -3.5152128 -0.55547667 0.64685106 0.9084174 2.844589 2.4120927 2.3738694 0.5351295 -2.6738198 0.74410635 -1.108943 -3.4683318 0.78010464 -3.643314 3.3835742 2.130003 -1.3804988 1.5757252 -0.124432355 1.8834751 -0.13847613 0.2309425 0.16954023 -1.3597012 4.583786 1.7613046 -1.9164047 -5.551796 2.5044885 0.0693023 -1.5791405 -0.8432368 2.483416 0.47875145 -1.985532 -0.21395218 2.4223166 1.884112 3.9350379 4.693201 -0.15956874 -1.6878246 -2.3652205 1.2504065 0.0042778095 1.33234 1.0371082 -1.2483815 -3.2684495 -0.14184579 1.8272009 1.9038944 0.8688333 -1.1599468 1.5747523 0.08863601 2.1076794 1.5892608 -0.46981582 -0.13374044 -0.42416877 0.08644035 0.7556921 0.684524 -2.0864992 0.12454459 2.0898685 -0.07719135 -0.90709853 0.80823517 -1.902129 1.1486908 -5.6095576 -0.21640453 -2.3162143 -1.2734009 -3.349299 2.2106035 -0.4113376 2.58344 -2.798932 -2.2267768 2.4770594 0.63065624 2.9097908 -1.3472719 0.23306945 -0.42953783 1.7405308 0.03504782 0.30283046 -0.9547899 0.4496435 -1.4881194 -0.50894797 -0.020891637 -1.821815 0.54980326 2.487248 1.5676799 -0.18848933 2.7268283 -0.27310824 0.86807215 2.2137756 -3.8263664 0.32788235 -0.17596146 0.75733775 -2.0669997 0.2337367 -0.71932495 2.366293 1.2031381 2.2879565 0.8647495 3.253613 -1.4666245 -1.9930255 0.7098716 2.937146 1.4575915 3.2363987 -0.33070514 1.3722559 -0.5429281 -1.1637824 -1.5094734 -1.482905 -1.7027354 -2.3338487 -0.82673824 3.5510476 -0.59089327 0.20799887 -0.063156314 1.0756922 -0.4590541 5.3454137 0.5596318 1.6374298 -2.7860475 -0.8144038 -3.3410518 -1.3242264 1.1797366 2.496656 0.9084393	S-methyl-L-methioninate is a sulfonium betaine that is a conjugate base of S-methyl-L-methionine obtained by the deprotonation of the carboxy group. It is a sulfonium betaine and a methyl-L-methionine. It derives from a L-methioninate. It is a conjugate base of a S-methyl-L-methionine.
131708362	-14.499144 24.102318 -1.3919897 4.9013877 6.1683626 -100.54959 5.44604 8.355907 42.991623 19.441496 15.674596 -26.746527 -39.786804 27.875736 39.328037 -27.362307 7.584136 -29.885174 -95.888214 54.98252 -48.617935 -54.259743 -32.638184 -25.794168 -28.085794 0.26979408 5.610334 28.46667 -20.350174 -13.969081 -7.4173927 -1.4100674 6.9278183 52.809807 50.696213 16.8868 -22.42406 46.994408 1.482845 -7.0257163 -35.364216 19.415785 5.729528 17.175592 -23.336905 -4.583608 13.624226 4.863762 -16.726488 83.98768 26.152369 8.431647 50.81163 24.054361 42.6411 23.17611 -36.403206 38.673344 -21.512068 -17.013329 30.318674 -27.240793 -2.0910604 18.95437 -45.64161 5.211205 21.65087 20.427208 11.133968 -16.64093 15.089043 1.6752006 -27.919216 11.429552 -8.069447 -40.479748 -75.75249 58.205864 21.65704 37.73651 -19.069986 -35.551067 -17.446877 22.830019 17.629457 -18.14838 -1.7283378 20.505404 37.298653 -8.408562 -1.7425652 -7.517867 -21.919245 23.233768 -6.695823 -16.424212 55.434113 -12.018893 -4.666895 -1.5670296 4.623624 0.5078813 -62.55276 9.052115 35.64892 12.390283 -20.826967 -14.286717 10.09515 14.816719 -63.168102 23.772787 19.726303 -13.541936 45.881126 -24.610058 -6.981389 28.242249 27.833591 56.360733 47.851406 13.018211 -49.73976 -44.431362 42.486206 -62.710293 75.75101 16.220871 -42.47582 32.148575 8.713499 4.2717013 -34.337532 67.56836 70.34341 12.937798 38.12871 -24.174759 50.309204 50.399063 -39.199203 -8.446779 10.1866865 8.909842 97.02538 -24.7398 -38.690807 60.722927 -33.55357 0.16645372 44.04954 -8.976514 -3.636869 -6.92054 1.0374863 27.874172 68.178024 20.438498 64.897316 -8.928197 -60.865597 3.2801113 -44.174686 20.264772 19.618767 -17.670738 101.97361 21.363848 -56.49963 -15.192233 46.43708 40.821983 39.7322 -5.3917994 -13.350897 12.032691 62.596546 60.57294 -12.917255 -10.32121 -34.600594 36.927345 -43.79158 3.7703824 12.208358 8.021363 8.037379 -22.271698 24.127321 0.33550933 34.67192 31.28636 30.142982 37.197094 0.67319834 4.1351275 32.38284 5.15857 -0.20012587 -0.49765387 -15.977474 -36.247337 42.683327 64.87345 23.379433 12.980224 -5.7005405 10.372033 7.7445154 47.44102 -10.62311 -9.50916 -31.817825 -10.29081 -0.39450186 28.357294 -5.939266 -17.425137 1.992146 -26.154516 -27.187592 -7.7544823 -24.17666 37.241608 -12.018089 -51.431705 -30.474941 32.79446 23.356277 24.947197 1.3302583 37.535053 10.614298 12.421517 -6.914559 6.91208 48.17487 -0.39798132 -65.60219 -26.511707 -9.995143 -11.375021 -7.881183 0.61208475 12.977417 6.7536774 31.919289 -39.354733 -20.97764 -17.243418 9.941263 22.415546 -14.759117 21.731478 0.7932035 25.448893 7.1962514 -57.63767 -14.771738 13.606543 -17.27454 -25.453053 20.18711 2.639976 0.26658398 -35.954548 21.128452 28.036121 27.74864 8.268956 6.678159 -6.3434844 3.4696531 29.8799 68.444786 36.49565 -4.19736 -30.772957 39.801167 9.418419 -16.839285 -14.462623 6.322083 24.36656 62.093952 -50.950752 -0.4313347 -15.444719 61.425426 16.494211 45.68629 -44.817703 72.91259 -13.436317 5.11935 -53.847626 -14.805295 -20.724854 49.648685 16.707922	HP_dp08_0011 is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
5460269	-0.8039285 3.5233464 0.15641904 -2.1369905 -1.0441767 -5.0411577 -3.310429 1.3625112 -3.2718303 1.5247805 3.0752575 -2.2717874 0.04442113 1.0932186 0.6505338 -1.3231475 -0.98639965 0.041375205 -3.6881063 2.0153556 -3.8356524 -1.8390664 -0.64445174 -3.3892832 -0.49717313 0.07432547 0.081214085 2.3040948 -0.5932382 -3.371478 -1.617574 -2.8752081 0.60909414 0.9824228 0.17826474 2.3187137 1.3212343 1.3371968 -0.8505507 2.825486 -3.0242975 1.0103608 1.6726619 -0.732922 -2.1324615 -0.48953754 2.936935 -0.8317776 -1.835608 1.272176 4.6633286 0.90589046 0.96344244 0.8763561 -0.55389667 -0.43283215 0.12181987 -1.597208 -2.4610739 0.41636956 -0.38804615 -0.1990388 0.5602957 1.0450143 -0.63799685 2.0446436 0.026226217 -0.8845013 -0.51677364 0.6970842 0.26222995 3.6882315 -1.881552 -0.0777138 -2.1444697 -0.56978965 -1.9086816 1.6385907 0.6827545 3.312198 0.32386357 -2.6277847 0.48034596 -0.2482537 -0.9680428 -2.2368264 1.1728432 0.15428919 2.5544193 1.1372527 -0.67904484 -3.6699374 -1.0352767 1.5227449 -0.45533478 1.6650846 -0.41728616 -0.32834876 -4.546481 -0.63069695 -0.18938994 -1.2083516 -2.5070624 -2.7567806 1.021336 -0.2518031 -0.7884632 -1.6750547 0.432588 0.09021697 -0.53947634 -3.9640968 -2.607314 -0.69111073 3.3905084 -1.779796 2.2608252 0.7230756 0.55635333 1.6458781 0.6119696 -0.851409 -3.0514638 -1.0029087 3.200785 -2.7544959 1.8556192 4.21807 0.4571929 -0.8114116 3.0729609 0.72894466 -4.031828 1.0193357 2.5944202 1.3504109 -1.6950272 -3.4844666 1.2786876 0.15999377 -1.20563 0.16090995 0.33600456 2.871963 6.398151 -3.3911664 0.42373163 0.582877 -1.546484 1.2421831 3.7980418 -2.7036693 -6.0479517 0.43502483 0.36922535 0.19356024 2.3766782 -0.33965516 0.64006364 -3.44075 -1.3487062 0.119990416 -0.9799951 -2.3853877 1.5505295 -2.2065792 5.70684 1.3028466 -1.6801362 -1.007654 -0.86892146 0.021456867 2.6686423 0.01291775 1.7591287 -2.1639478 3.2217755 0.74986005 -3.1272962 -2.6087272 4.4623184 -0.198763 -3.596097 0.3535722 1.5582638 0.38384894 -3.831805 1.5940819 -0.35796434 0.6915645 3.9624965 0.5331691 0.10683445 -1.9443511 -3.4296584 -0.5640472 2.7364244 1.0749041 -0.92168283 -0.9166784 -1.0035684 -3.4274743 1.4672264 2.2540073 0.9564059 -0.33855096 1.3393908 -0.62677574 3.4317684 1.9708855 0.5178721 1.9911962 -0.04602603 1.3686221 2.482396 0.6497755 -3.146612 0.9245563 0.32346386 -1.3630509 1.5451565 -2.5661445 -2.583102 -1.0945886 -5.122332 -0.012899995 2.5337622 -0.0052288324 -1.4310334 -0.073862076 1.1625484 4.827587 0.20938715 -0.5615229 -0.083111286 -1.0423322 -0.93361074 -0.45245862 -0.01520431 -0.66076034 0.70930684 -1.6749439 -1.6252424 -0.28189993 0.8836554 -1.8065604 0.18594295 0.64860684 -2.9712481 1.5115705 1.9166261 4.0430703 0.92548454 0.5163735 -2.4854074 0.2090394 2.51112 -2.1814964 0.7398728 -2.003082 -0.32435474 -1.395458 -1.7420737 0.8663143 -2.5830827 -0.26532325 -0.8362045 0.65687054 1.8996732 0.76848006 1.0897236 -0.6370545 0.9012467 4.3418574 5.715196 -1.3241862 1.872085 1.3382393 -1.2561076 -0.60809314 -3.320642 -3.4455953 -2.9989614 2.8717933 2.8662663 -0.89921606 2.2756593 -0.13550228 2.3233442 -0.38495204 3.2907872 0.7856033 3.4917889 -2.8038754 0.1165373 -2.91055 -0.6968752 0.23367396 1.8883489 1.8948078	(R)-mandelate is a mandelate that is the conjugate base of (R)-mandelic acid. It is a conjugate base of a (R)-mandelic acid.
53326127	4.453789 4.007334 -1.160817 -2.6766691 -3.7642167 -3.9996052 -6.0639052 -0.49284464 0.9584255 3.4777486 7.6593275 -7.1800985 -0.47183856 11.256977 3.8666968 1.526891 7.490387 -0.13560863 -8.419438 4.6299577 -3.4925 -6.181759 -6.277963 -2.3682492 -5.0871625 1.2341464 -1.3353419 11.534088 -1.4591501 -3.7419581 3.7160258 -0.74788994 0.7201759 5.9005547 7.6882873 -0.5071838 -0.08271919 3.348032 -3.0019586 -2.7220864 -5.4678097 2.469909 6.895083 -4.5818515 1.0953249 -3.7716596 4.7765546 -2.9150589 -1.1453056 5.5484037 5.9483027 -4.863409 2.8724415 1.3733283 0.6295855 5.1089296 -3.2378335 4.1232424 -2.418791 -0.5767237 2.0385756 -5.6307163 -3.6316643 10.778995 -1.9362367 -3.3876045 2.1135476 4.26688 0.44893813 -1.8327941 -2.468757 1.5669742 -3.900174 -0.88171124 1.4668205 -3.1656358 -4.638125 10.970199 5.8651686 6.818537 -1.6869442 -1.3738513 -0.40577853 4.974528 1.1625475 -5.186822 1.6114326 -5.0190463 11.681525 -3.6923568 0.772964 -3.25134 -4.3117113 1.2153289 -1.1755035 4.96904 -0.004525088 2.909329 -5.101395 -1.1861056 1.2967554 -8.996364 -6.651273 0.4415337 5.6095514 3.6622877 -3.237558 -7.577201 -2.100073 4.1279593 -4.137561 0.027106911 1.1368651 -1.0572578 9.038708 -5.0182834 -0.09680569 -0.7889409 4.7326965 7.3946853 2.2764747 2.3231678 -4.9928455 -0.65874034 8.805503 -10.773874 8.791731 4.2121663 -2.9078586 4.103058 0.8297237 0.82407266 -10.79929 2.7549343 9.515956 4.5634975 0.8580544 0.24561161 5.636698 7.2543144 -4.3204174 -0.32744482 0.51164186 2.4812388 3.2601929 -6.1695294 -5.5325017 3.6521413 -4.8859234 0.91672575 -0.37383443 -1.0253168 -8.690839 2.3035412 2.026553 -0.42637426 4.0989943 3.3569534 2.6633265 -5.131969 -3.2225437 0.035870586 -4.4747224 -3.964993 -3.5740755 -0.4142059 9.945436 4.11551 -4.028943 -4.92877 -0.96269095 3.9687314 2.40246 -1.3686147 -3.0731754 -1.9102888 0.058289327 4.569189 -4.171974 2.4534628 -1.6100105 1.3275418 -7.7792883 -0.77651274 4.301408 -0.968963 -2.9698868 1.7456311 -0.5910412 2.0229473 5.541297 1.5153058 1.4161264 -2.432907 -0.1276136 -0.6838688 3.930007 -2.6706414 1.4116224 1.8195432 4.320319 -0.778948 3.2069333 6.275476 2.9048023 2.155055 2.3819149 -1.9696199 2.3045905 3.740716 0.24616462 -0.19431925 -4.420013 -3.398501 1.278478 2.05935 1.5060402 0.04985167 -0.44547808 0.5871878 4.7252474 -8.582087 -3.9638119 -1.875868 -2.5596392 -5.723115 -0.06051538 -1.313247 2.387223 1.4618795 2.3213797 4.5064797 4.362841 -1.6318167 1.2672868 2.0338051 0.6217675 1.6746523 -1.912214 -5.875371 -2.9351547 -3.9975526 -5.541469 2.136165 -1.8936715 -1.1991777 1.5797985 2.2083802 -3.821328 -3.44001 2.9781723 4.4443545 1.8460801 0.52362704 -1.2305896 4.377145 2.6559043 -5.717773 0.96450025 -1.853377 -5.13167 -0.023225725 -4.593396 2.2904 -5.7365465 -2.1654522 1.1334789 -0.45996517 4.2533574 2.2332551 2.5004807 -4.1454625 -1.8884927 8.909667 10.356368 -2.343344 2.7673857 3.822116 -2.7278135 -2.3026888 -9.416527 -5.877415 -3.9328084 5.304698 3.596721 -6.1610208 -6.026353 -1.8545454 7.7073026 1.8276545 2.1371865 0.3817134 11.01069 0.0063349307 -1.2600212 -9.232286 0.4251333 -3.6099901 0.3929675 5.2877274	(-)-(4S,5S,7S,10R,20S)-7,12,18-trihydroxyabieta-8,11,13-trien-20-aldehyde 7,18,20-acetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a bridged compound and a cyclic ether.
76972186	1.3928766 10.616295 -2.6580563 -6.616733 -5.2311025 -9.617584 -10.682493 3.0898805 -1.1097792 10.402576 8.622514 -4.785716 1.7913086 13.167627 6.683563 -4.6262593 12.652493 0.25682902 -17.60312 6.1351175 -4.785327 -14.210509 -9.01434 -4.6659923 -4.7870874 -1.2991573 -1.1183114 14.9612055 -2.4254072 -10.740532 -0.6673216 -5.6767435 0.87026525 4.9612703 8.258755 3.1509156 2.4929051 9.449472 -3.480794 0.22277927 -6.8767214 5.7744117 14.12831 -9.739001 -2.947567 -7.6310916 5.845162 -4.0262527 -4.6977644 7.212012 14.25205 -4.9304347 8.351606 3.5717983 1.2998295 6.657238 -8.378713 -1.9587983 -6.0792384 0.89707184 4.1970463 -4.9705396 -5.4841204 14.548045 -4.250413 2.6892488 1.5614018 3.9154732 1.3916305 1.2604628 -3.169997 4.6480985 -8.653635 1.8031075 1.2622333 -3.0324416 -7.4045362 15.141903 8.415316 13.808344 -1.8018044 -2.201576 4.3782134 7.195221 -0.8103105 -5.697756 7.350671 -6.162875 17.099895 -6.127215 1.20344 -2.9250927 -2.3688867 1.7659185 -4.1486897 4.6083937 2.278944 2.7821136 -10.404293 -2.0248332 2.702763 -12.031858 -13.214962 -3.2743156 10.056575 3.6235254 1.3612273 -12.309498 -1.6463869 5.5796013 -5.042236 -0.3783917 -4.1397943 -4.5593457 13.328408 -6.526284 4.701106 -1.4812567 5.0888677 11.681312 1.7103992 0.79841775 -8.619083 -1.4414507 13.689429 -18.900063 10.452845 9.713345 0.5813387 7.259777 9.025402 2.826136 -16.79187 7.3387413 19.082811 6.854394 0.5637218 -2.9148278 12.68185 12.156123 -4.690891 -0.94127893 -3.1273546 5.4986534 13.663973 -15.567396 -6.749949 6.1073604 -13.187186 0.7550844 8.107061 -5.1613235 -19.753922 5.714313 0.15991262 0.13984911 9.5678835 7.0876837 5.639358 -11.686853 -6.6749086 1.1847618 -6.9197164 -6.3304152 1.8766152 -2.6823008 21.822449 6.703386 -12.448234 -4.6617208 1.4609683 4.7997656 8.002563 -0.64730453 -0.68894595 -6.789142 8.474734 5.239762 -7.365599 0.8693286 4.8852477 1.3398296 -14.332946 -2.7025783 6.5120726 -0.44732994 -16.266426 8.628512 -1.1325278 1.3237833 13.310791 3.1555104 -0.33877593 -2.9418447 -0.27750254 -2.8588338 11.939137 -0.17494367 2.5511727 3.4725227 -0.5779256 -11.934161 2.5103815 11.407395 2.7536616 0.335046 6.745 -4.594637 9.822749 9.548894 0.61398673 7.008132 0.6535289 -8.301763 5.9065304 1.6730685 -5.1511235 2.7985818 3.229362 -1.208139 4.2094817 -11.010698 -7.8023753 1.1089453 -13.5725 -3.0778294 3.8090353 -0.56984997 0.63414943 0.06643397 4.3806205 10.484956 6.968689 -5.522683 -1.2480004 0.8313903 -0.5377 0.8938691 -4.2965016 -8.704059 -1.2383393 -4.560478 -9.459426 1.5574273 -2.7896667 -8.282124 2.1690586 1.3591243 -9.28683 -3.8672354 4.434258 7.877084 -0.21397965 1.59578 -1.0068203 3.1605875 6.0341306 -6.4753947 1.6685886 -5.5873 -7.603459 -4.1101594 -8.767049 0.23881412 -9.217416 -5.4064426 -0.9507255 0.0033041686 2.3597143 2.0179043 0.43109453 -3.1157012 -2.3617842 14.323508 13.999625 -4.858507 2.1352737 11.094323 -1.1563044 -1.7575041 -16.54613 -9.328842 -7.3770323 11.413143 6.3318324 -9.243206 -4.79118 0.40904483 12.573075 5.0715337 5.527185 -1.2228154 19.50449 1.079535 -0.57492405 -14.485696 7.97621 -3.030746 2.1671739 11.380199	Tinyatoxin is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C36H38O8. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a plant metabolite, a neurotoxin and a TRPV1 agonist. It is a diterpenoid, an ortho ester, an organic heteropentacyclic compound, an enone, a member of phenols, a carboxylic ester and a tertiary alpha-hydroxy ketone.
135563654	0.7731136 6.88086 -2.957758 -2.6662936 2.2183201 -5.1990457 -10.274008 4.214309 -4.4007015 2.2661223 4.499785 -7.53344 0.14442253 12.487918 1.9509914 -1.9567418 5.0404267 2.807526 -6.647522 5.069387 -7.3927517 0.5132365 -2.8830924 -8.199651 -0.77161795 0.44128343 0.025113143 8.690744 -3.652251 -1.9410832 -1.6095785 -0.6057318 3.6372578 4.085716 0.44564813 2.911381 5.3298674 3.8177986 -2.2729392 -1.5476717 -3.329548 -0.93650746 4.1951046 -3.6543553 -3.1383047 -1.9051505 7.4866023 -5.3866343 0.7467233 0.51095253 4.623931 0.30035615 3.2676878 2.918963 -5.2779083 -1.0456167 -1.9898937 -6.0600333 -5.5738797 -0.81742543 -0.89108384 -0.99964947 -1.7344699 3.7775328 0.07558341 1.2377754 -2.9996676 0.2667207 0.12109801 1.2774453 0.060423777 1.9935329 -1.012052 -1.678646 -1.7213666 -1.3436458 -1.816773 8.788153 8.848914 7.603779 2.0726357 -4.354762 1.5451562 1.5754143 -1.077906 -2.7842643 2.845013 -0.8382126 10.216614 -3.82487 -3.5663958 -5.1686745 -0.5359825 -1.5874075 -1.2276262 3.20726 -3.48506 -0.1426954 -6.5800962 2.1217103 -1.6467763 -5.4004154 -6.6280427 -3.8944051 2.2510178 3.0787969 1.8072798 -3.2305348 -0.36440676 3.4623032 -2.683772 -3.2467585 -3.6227405 -2.7196605 8.753747 -6.626813 3.051931 1.6666378 3.3755763 8.146715 3.5311904 -1.3573272 -8.9283085 -0.3198284 7.901844 -7.8088164 7.328634 6.833591 2.3893843 3.2698627 7.468748 -0.90621746 -10.654392 1.8534232 10.868114 3.5042257 -0.49651593 -3.7534494 3.622745 6.3072567 -3.7467864 0.44789892 2.8577883 6.0736785 7.47126 -7.1224804 -2.6991415 3.3344963 -7.278138 3.5394857 7.1725225 -3.5581415 -11.835987 -0.07572706 -3.0242414 -0.97000486 5.235012 2.2407534 2.4475698 -6.848807 -1.6395786 0.33250985 -6.767543 -5.365804 2.3055408 -6.4820547 9.510169 2.0053952 -0.35411114 -1.3527447 -3.6552336 -3.1463838 8.146758 -2.3564813 3.8976777 -3.7288136 2.862742 0.0015832298 -5.390168 0.26388782 9.368232 -0.2776807 -4.3427334 -2.7838373 8.653042 -1.8764632 -6.1372766 3.5842242 -0.5716268 2.3542933 13.088159 0.29665488 -0.7963634 -3.523004 -6.0522885 -0.9730331 1.8922324 -1.6561174 -0.6839994 -0.59659773 4.2319913 -8.132223 2.4205008 1.1646861 0.7248602 4.3702765 0.74603933 -1.8066121 6.649316 4.38561 -0.48670602 7.2214937 3.3035588 2.2730489 7.4677143 0.38683608 -1.663153 0.48896816 -4.4442706 -1.4987488 4.3077073 -10.910612 -7.847079 -5.202734 -8.388782 -0.6583869 5.092287 -4.9967227 1.6816404 -3.7681346 -0.06203939 5.824305 3.385052 -2.4400454 -0.5918622 2.2898939 0.14543357 2.8772035 3.3694036 0.5415162 2.3563924 -9.128614 -6.5643134 1.1896737 -0.27345684 -2.487157 6.491267 3.295701 -4.803015 2.522177 5.7448545 5.684511 6.455597 -0.8336525 -6.12802 0.41054034 5.1052346 -7.113858 0.53970397 -7.6680555 -1.3033538 -1.8921813 -6.2274046 4.9709277 -8.825647 -1.1768624 -2.880623 -1.4410039 2.8378172 4.6314845 1.5100855 -0.79378605 1.162597 9.326048 11.704157 -5.0109854 2.0245256 3.06609 -3.4581265 -3.4466379 -8.740437 -6.7283607 -6.357229 4.4298234 4.263603 -4.21153 2.5655582 -2.1250162 4.079743 -1.4727397 2.897654 2.2940283 8.527169 -3.3831716 2.3598878 -4.877335 1.3680899 0.14099401 1.8464433 4.0503693	Gevotroline(1+) is a singly-charged organic cation obtained by protonation of gevotroline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a gevotroline.
56936054	2.0378542 3.167624 0.56783134 -5.144541 1.1609915 -3.506834 -3.348095 3.9631107 -5.129285 4.1998 4.779105 -6.424267 1.9677304 -2.5787451 -1.3867948 -4.349861 0.651801 3.6463003 -7.5035305 -0.7176508 -2.632563 -2.0286427 0.1496578 -8.8384075 -1.7954397 5.4654403 0.75425553 7.167684 -4.334977 -4.967051 0.35015792 -3.863509 -0.791483 5.078382 6.2102294 3.8622618 -3.918407 9.03584 -0.5482164 5.6262155 -1.1091373 -6.395438 -0.746034 -1.9644748 -8.241326 0.7676065 -2.1125286 2.6072633 -1.1487195 4.296216 4.3924594 2.9985728 4.6366754 4.628115 2.1398795 -5.062563 0.7170353 -1.5556668 0.25734472 -3.4091194 -0.42628637 -7.1138854 0.3405237 8.463303 3.361547 1.0561593 0.4040658 -0.4494435 2.516217 -2.4731894 1.1714009 -1.0076337 -4.5059266 2.8026552 -1.4305971 0.62019366 -0.72414017 4.314285 2.15589 2.037942 -4.429001 -1.1307104 -0.6341791 6.659737 1.8847493 -0.017372698 1.4059322 1.6161437 7.9461074 -4.648589 1.1568708 5.016536 4.432473 -0.9314954 -0.55290717 -1.1429865 0.6548197 -0.16184208 3.2323482 4.703009 3.6668246 2.722293 -4.0461636 -0.32752928 -5.740134 3.9242537 1.7448223 0.513568 3.0452328 6.1590753 -3.348431 3.7246532 -6.9882317 -1.7315357 0.62535644 -0.2032251 -0.8185289 3.444471 4.4177704 7.405511 8.630428 1.8481497 -2.3168344 0.24422339 3.1746027 -11.5828285 5.515927 8.360132 0.3524635 5.3886824 9.208088 -5.7061133 -3.0971131 3.3143263 4.982997 -2.7218764 2.8016834 2.1820557 10.118132 1.1405118 -4.300955 0.17362654 0.72734153 3.6333597 7.383353 -11.016512 -4.047671 7.9433374 -7.3772626 0.3366099 0.93790394 -0.26766676 -5.886117 1.9572349 -3.043117 1.8029196 3.6915755 7.253875 11.057002 -1.6314775 -8.4492655 2.1809628 -3.1195812 -5.614535 6.0986915 0.1633668 3.7471867 7.5656137 -3.8733582 4.780236 1.7034535 6.195203 -0.55159646 1.5875971 -1.1057478 -0.7375435 9.298162 3.6414864 -8.19648 -8.80883 1.1937591 1.1775956 -3.3290641 0.5615989 5.788275 3.2200696 -2.4889627 -0.13827321 4.123966 6.575757 2.5254595 9.5861845 -1.6139104 -1.1474311 -0.8545573 2.2078102 2.354838 5.0155725 4.4751167 1.7237828 -4.4230814 -0.6595851 2.035449 2.103572 0.7038919 -5.5022635 1.0092881 0.07116389 1.0190246 0.49379134 -3.321292 0.87413114 4.148993 -7.424663 2.124979 -1.8259163 -3.958453 -2.5423884 6.0499167 -2.4998615 -2.1735253 5.147863 -4.7532268 3.6462588 -13.541817 2.8019269 -4.3320346 -1.3295308 -5.3581824 5.2661495 0.5640087 1.0527619 -4.1752625 -3.5261805 1.0116982 1.7715077 8.957456 -1.2840601 -2.7603633 -1.034276 -1.0826792 -1.039397 1.8374325 -1.1987367 0.74300754 2.0658376 1.8621053 -0.78075016 -2.8982415 6.970189 5.570494 -1.3456959 -1.983082 2.4226394 1.9129007 -1.1920112 5.7450085 -5.0622883 -5.012201 -4.6343913 1.7973024 -4.8295975 -1.5965308 -2.7112222 4.0957685 0.8397081 1.6778218 -3.3478003 6.3350325 -2.190077 -4.8594737 -2.5451155 1.4513812 2.1267147 -0.82510734 8.035677 -2.3431792 -1.579769 5.1857247 -3.8427863 -4.5477223 0.4077988 -2.2428055 -2.1084263 5.926815 3.4151616 1.2463738 -1.5522965 4.6883106 3.9431734 6.1368675 1.3999629 3.5297432 -0.04580974 2.7920282 -4.329892 4.7602067 0.81200576 2.091487 4.117479	Palmitoleamide is a primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia. It has a role as a fungal metabolite and a human metabolite. It derives from a palmitoleic acid.
44558527	0.6746585 2.308889 1.5646225 -1.1491573 2.826518 -0.6956003 2.4400537 3.8754787 -4.0424924 5.9204707 7.0427947 -3.603717 3.512724 -5.29255 1.532441 -4.708445 -1.4781536 -1.1594609 -3.1234455 5.0856256 -5.369513 -1.481141 -5.462328 -4.0978513 -0.9042115 4.3303156 3.7582605 -1.0528058 -2.0884995 -5.2762833 -1.2846128 -1.3192298 -2.6559222 5.766477 1.7000487 2.2411175 0.19299015 5.9208665 0.36841077 3.9187412 -2.5411825 -1.6598859 -3.86743 0.7420046 -2.8457928 2.2070818 1.355126 -1.0044222 -5.998092 0.89050466 5.8603787 -0.032872975 1.889715 2.8227477 4.3295302 -1.6451299 2.2232213 1.3618718 -1.0095369 -0.5479399 3.6134565 -0.03076971 3.7875717 2.0437028 -0.14615524 0.92942035 0.048870727 0.7920197 -1.6553724 -0.30281553 -0.40889168 -0.1975324 -8.060773 1.0884655 -1.0155609 -1.1433727 -2.2188544 -4.176027 3.4167502 1.6252421 -0.47200346 -1.8983861 -3.362313 4.1519847 0.8885731 -1.316572 1.2653912 2.9732625 1.1965939 0.75182885 0.51716626 3.619565 -0.4868104 4.1175437 -2.269223 -0.20772758 3.199586 -3.35779 2.5288105 1.6364512 1.4657897 3.2634687 -1.2794924 2.625962 -1.3546375 -1.0824578 1.5393531 -0.3243527 -0.6821657 7.936251 -5.3309255 -0.51191926 -4.5288334 -0.08277669 -1.8147652 1.5839362 0.5939175 0.5077084 -3.7034354 3.8672976 4.8334265 -2.8085525 -1.9008446 -1.8889586 2.836434 -3.5378773 5.7528296 -0.19292623 1.2692552 7.840355 6.3648977 -3.4671745 -2.896384 4.607086 0.89439917 -4.272141 0.9985475 -1.4686899 4.9933977 1.2808939 -1.6113613 -0.7992844 3.05717 1.9789305 2.5942185 -1.3981875 -0.960228 3.9533958 -2.2278008 1.2978445 0.7115214 -0.22620001 -1.90497 0.6720504 -1.3436172 -2.9377599 3.9289086 0.5327834 3.8603473 -2.378381 -2.766203 -2.9780345 -6.4258533 1.212267 6.036515 -1.6997311 3.0394676 4.9824886 -5.260996 -0.6437136 0.072117 -0.2273748 0.5181822 0.6865777 1.3700063 -0.48937577 6.6840577 3.6760683 -3.3286436 -2.111328 2.2618928 0.38191992 1.3906825 1.9117434 1.947779 0.06124403 -2.0257487 0.5470479 1.314085 -0.9707058 3.3518515 3.6289701 -1.6962869 0.45406464 -2.345637 1.754096 3.735806 1.4542916 1.4426758 0.4807192 -1.9054422 -4.5512238 4.0226865 4.9597845 -1.4959291 -3.2759943 1.8933245 0.9790027 1.2270007 3.1526773 -2.2549667 4.175874 5.385209 0.8741896 4.351531 2.1796303 -4.3904047 2.0974312 0.85050094 -0.3710823 0.36333144 0.15529564 -2.1871295 1.6770605 -5.6053 -0.42879596 0.8390619 0.96891147 1.2098033 -0.16365814 -0.15484661 2.8975904 -4.7838616 -2.2586083 0.91815364 2.1064954 1.0253131 -1.8246197 0.36977705 0.6480803 5.6186323 0.6967073 1.6268677 -2.8498602 -1.2030054 -1.1258829 2.8538647 -2.5777504 -2.480972 3.1826806 4.2953672 2.1383655 4.4126616 2.7569273 -1.9742838 0.21012235 2.8061907 -3.4740305 0.25941673 -0.5896686 2.3037121 -3.1350493 -2.4758494 -2.5097158 0.16348481 0.12777363 4.4907575 3.588354 6.1705937 -0.4461734 0.21570033 0.6789859 5.850514 0.8001896 2.1023088 -3.8900743 1.6859967 0.08833036 2.1950943 -1.2688566 0.87743783 -2.630676 -3.8939066 -1.1243007 6.422094 0.23151359 1.8340139 1.0535408 0.6604681 -0.12504798 5.1261015 -2.9769733 0.44044018 -1.363271 0.70713276 -3.4859562 -0.025268376 3.4675422 5.6025715 -0.47345683	Amobam is a dithiocarbamate salt resulting from the formal reaction of ethylenebis(dithiocarbamic acid) with 2 mol eq. of ammonia. A water-soluble crystalline solid, it is a fungicide used to protect fruit, vegetable, and field crops against a wide spectrum of fungal diseases. Mixing amobam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is an ammonium salt and a dithiocarbamate salt. It contains an ethylenebis(dithiocarbamate) and an ammonium.
25246222	0.26945713 8.071063 3.439897 -3.6800768 3.6910172 -14.819985 -5.6335654 6.3384075 4.932094 6.4896936 5.7272134 -11.594568 -3.545363 7.1425514 3.2894492 -2.975447 -0.6429889 -2.9737048 -15.825273 5.1170845 -10.21594 -7.388717 -13.759552 -7.4326434 -5.625273 4.466444 -0.64150304 6.514743 0.7192083 -9.027476 1.4194498 -1.3449199 2.370929 5.148398 11.401478 0.14899856 -1.3842428 7.9478593 4.5338826 0.46033123 -6.642346 -3.2181706 -0.6600302 0.8373282 -6.928192 -0.14517488 2.108147 2.2217853 -1.0379838 7.840696 9.333989 -2.672242 6.1837096 5.0516562 7.879188 -3.1942031 1.10889 -1.8479909 -3.6201015 -3.4218342 -0.7952518 -5.376309 3.0235384 3.9993846 -5.9046125 1.0560244 1.2184194 1.8412123 -0.97873 1.4420941 0.16103664 0.8893577 -6.8102508 -0.079433486 -3.7300642 0.8285356 -7.8259544 5.745839 0.733081 3.9987118 -4.20627 -4.69738 1.1089654 5.9142294 1.1621177 -1.3745543 6.117249 3.69404 2.966339 -4.276281 -2.1256604 -1.426245 1.3818086 -0.7704594 -3.9022713 -1.8621426 2.3110583 -0.60288805 -1.9986618 -1.3132138 1.5452242 1.8726716 -7.405987 0.5998555 3.2193837 -1.20908 3.9428737 0.25640655 0.9296222 6.9537144 -5.347838 -0.42527723 -3.3787694 -2.7700365 9.560314 -4.5431733 1.1823065 1.8229064 12.108468 7.246871 9.577811 -1.1306791 -12.842315 -1.3162174 6.421508 -9.096739 16.595167 6.4826994 -3.5472212 5.26558 4.514775 2.2714097 -8.443608 9.982971 14.034645 2.9589028 2.1446676 -2.5146375 12.609782 8.0897045 0.88730955 -2.0005987 6.266585 9.530849 13.437602 -5.2549434 -3.1141734 12.399744 -11.384827 1.3077439 7.47241 1.2243544 -13.356618 -0.116200015 -2.0316496 0.8984707 10.435833 6.969952 9.808023 -5.029358 -7.0560493 0.41627222 -8.266882 -6.6670427 2.6837816 -9.477453 17.734749 5.7604084 -4.740486 0.66099846 0.928474 -0.38405186 7.658229 -5.356796 3.8684068 -2.3040197 6.4169884 0.677785 1.1112349 -1.7245979 1.0211347 -0.030399712 -1.6055902 -4.137928 7.763744 -2.1118405 -3.259042 -3.3523066 1.3045985 -1.4297229 12.183796 2.9514267 -1.9979082 -1.5850371 -6.8173757 2.9140735 -4.1454306 -2.7050247 2.0442712 -1.8761461 -0.2619749 -3.6724005 4.409189 8.340921 1.1879557 0.9762247 2.8652143 -5.498097 6.0847898 5.273058 0.26389366 2.9665103 -0.19208261 5.57376 0.79065466 7.977907 -0.0687677 3.7642436 1.6073506 -3.0725749 0.6958524 -9.683549 -4.6322823 2.5676687 -9.536641 -5.83668 -2.0064185 -4.8394046 1.0032059 -1.6624403 -1.1381837 6.0533075 -1.8277384 -1.4071232 0.7651534 1.2966944 8.81319 -0.30622324 -0.55788887 -1.3275877 2.9578073 -5.291439 -5.0437574 -1.4465017 4.4354215 -1.5334082 1.4200139 -3.527833 -4.8164926 -2.3992105 7.4020267 4.931547 2.766478 1.9489179 0.633322 5.8989964 2.1474814 -14.699453 -2.8123348 -3.034047 -2.5133686 -4.2172627 -0.3895482 2.475619 0.7406916 -0.35986975 3.767466 2.936711 5.352266 1.097267 -0.73100704 3.0791535 6.725835 3.9617028 14.571872 0.9670577 4.4017572 -3.4787774 -2.1923206 -0.41366363 0.4132712 -4.4263663 -1.5562425 -0.49481803 5.8538656 -5.537841 -2.0031366 -4.244604 4.597684 -2.8780742 8.649987 1.9094043 8.080648 -4.65998 1.4653606 -8.533572 -0.5499447 0.8115364 2.0818605 1.4448532	S-adenosyl-L-homocysteine zwitterion is zwitterionic form of S-adenosyl-L-homocysteine arising from migration of a proton from the carboxy group to the alpha-amino group; major species at pH 7.3. It is a tautomer of a S-adenosyl-L-homocysteine.
2724275	-1.1284028 -1.5047579 -2.6467335 1.6608412 -3.4575334 1.8232157 -0.6604406 -1.3275717 -3.0069416 4.3420053 4.0995393 0.14155632 0.33425426 4.25916 -0.94721466 -1.389507 7.424158 -2.603845 -7.1820965 3.7866328 -6.4416738 -1.2736312 2.240033 -3.3743832 -5.7538366 -1.3591856 0.682392 4.127002 2.1552918 -3.718546 -2.00509 2.8351152 1.7382629 8.87273 2.3263617 1.3320961 6.291607 2.285944 -0.26188222 0.06616729 -1.4057629 0.15206935 -0.029859185 -3.5880368 -4.4264307 -0.79877436 4.404108 -3.9447107 0.21966276 0.11317161 4.0627203 1.6239196 4.3771687 -0.7061395 1.584303 6.4550805 2.1258132 -4.4381776 -1.4013065 -3.045892 3.9454386 -1.1838797 3.068071 5.3036146 -1.901651 0.7858801 3.7560349 0.36104497 2.8421962 0.084546775 -3.585961 4.4426928 -4.3298793 2.0458107 -1.2660868 -1.2335231 -0.9048256 -0.091966674 5.2141833 -1.0812627 2.5108638 0.8746941 -0.5754731 3.292112 3.7229671 -3.4049287 2.8212247 0.46274388 5.797845 0.41138104 -4.8790903 -5.0918183 1.963415 1.1908348 -1.3447 3.0338237 4.8673124 0.3897969 1.7671595 2.2213733 3.2232683 -1.2206299 4.4691606 -0.5836002 -3.4001584 3.2248247 -0.9598012 3.3380544 0.6086466 6.2734127 -5.7332582 -0.20718077 -4.2836757 -4.2838945 -4.905994 -0.028595764 -3.7168922 1.8001184 -0.8399302 1.3983746 2.2557373 -3.0488815 -0.51648617 -0.8804514 -2.221106 -6.433389 6.794264 5.4805765 1.2275116 7.0603833 4.711246 -5.410395 -7.899441 3.9652247 2.1380115 1.8516726 0.5764831 -0.31058627 2.8285835 -0.28276417 -3.3736932 2.7780967 2.62725 4.0342426 5.879772 -9.053733 -4.2393227 4.6846786 -3.5649161 1.651882 -1.7617983 -6.1963587 -2.6482904 6.286568 -2.1295533 -2.8114522 -0.049661536 3.7101743 2.1738598 -2.2682433 0.90708846 0.48850036 -2.7056074 0.44409126 -4.243443 -1.3028203 7.2371244 4.0112476 -3.2164106 -0.3458507 1.4479067 3.1051633 3.7579992 2.774435 5.612683 -6.1846647 7.3160934 3.2437074 -3.0179343 1.2655541 6.3412313 0.15843642 -0.54791796 -0.040288918 3.316366 0.396338 -7.1506095 3.7399337 2.0896504 2.1584375 7.5541363 3.1821356 1.0313901 -6.158186 4.8184223 -0.5542809 1.853135 -1.9022849 0.07809876 4.8140264 1.2309978 1.9004492 1.1498071 0.5964559 -2.9326584 0.73826784 -2.7552507 -1.7374296 2.1817296 1.6775932 -0.20920832 3.3928134 1.9970753 2.639105 6.521434 3.7747436 -3.5262291 5.14258 -2.9260025 2.7762246 3.319173 -3.084636 -1.9530857 -3.5353208 -5.308282 -1.6929663 0.12056374 0.7903066 1.5824183 0.6440308 5.1980033 8.962083 -0.18333319 -1.7440536 1.8468022 4.2549376 -3.093098 2.437406 0.4228893 -2.5906699 2.393106 2.170588 0.11216347 3.7395248 -2.670083 -0.13641542 3.9997144 1.7152116 -7.1208496 -1.2184627 1.2546954 5.02618 7.4605217 2.2893782 -4.1814904 1.4771787 1.1167972 -3.1596334 1.3148893 -1.751134 -1.4803189 3.4173338 -3.3393378 -1.2627313 -1.3971605 -2.2144175 2.686569 -0.7866432 3.1021535 0.4602921 -0.05863601 -1.1127908 4.90507 2.2568862 7.1314073 -5.9230013 -1.997955 3.2363467 -0.9297474 -3.2297504 -6.9584103 1.1794882 -7.351198 3.068647 2.5140631 0.4027331 -2.4074366 -3.9114316 -0.4311568 4.1983924 6.281101 1.2643949 5.790468 -3.6145194 1.3558317 -7.65447 0.15483208 9.042443 2.7497935 0.12242527	N-(tert-butyldimethylsilyl)-N-methyltrifluoroacetamide is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a tert-butyldimethylsilyl group. It has a role as a chromatographic reagent. It is a monocarboxylic acid amide, a N-silyl compound and a trifluoroacetamide.
71464625	-1.4063969 5.3946753 0.062212586 -11.846267 -2.6749492 -12.497098 0.056933314 3.6041417 -4.49257 -0.022280475 4.270282 -11.106879 -0.9927646 -2.1765318 -3.1999252 -4.5811324 -1.8325957 -3.8217194 -11.242463 5.5716457 -10.571796 -7.716722 -3.4304936 -8.230803 -5.048118 0.18241867 6.1479416 5.9241724 -4.909376 -9.127301 2.1487799 -6.321849 -2.1921453 8.164762 5.862973 6.5231905 -1.993035 5.47414 -1.4664981 11.178553 -2.5499496 -0.36761835 -3.3694959 -1.8778261 -13.584161 -1.3502342 0.5355193 4.366523 -2.1593919 9.984802 8.048017 3.802437 0.8521396 5.67873 5.8717523 -0.54084873 6.65136 2.839496 -1.2172953 -5.2060976 -0.6718817 -7.8658233 10.959663 8.242254 -8.851876 5.846087 9.228456 5.7104483 -0.25301564 0.4378841 0.45840502 9.033706 -10.76711 -0.7572133 -5.89775 -1.276592 -6.7767234 -0.0016975105 2.381775 9.575758 -10.776714 -3.7217665 -4.5636196 8.424944 7.9425344 -6.603435 -0.30414525 6.040109 9.3543825 -0.061935574 -2.7750132 -0.13236222 -2.332501 5.4215846 -1.1339422 4.8519316 0.70187926 0.86606765 -6.679929 3.6071017 3.7998 1.6299956 -5.04319 -5.6965003 -0.036056533 -5.0531073 -6.04033 2.4801443 -2.6288993 6.5404196 -7.852291 -7.460028 -8.568003 1.5412763 0.774794 -2.4954 2.3970776 8.295771 2.5954068 7.9716825 3.4052577 0.6192178 -6.4404387 -0.15339485 3.7830102 -9.39327 13.394343 14.204704 -2.1414657 1.7426785 14.396027 0.6592239 -9.287284 9.113672 7.5510755 -3.4341588 -4.1635385 -0.5284994 17.271204 -0.4723316 -3.7371905 -4.069025 0.18476073 7.374151 12.052971 -15.163789 -3.2292166 6.5697846 -8.020362 -0.73007095 1.7640584 -2.5392592 -8.560499 6.141813 -0.21246603 -1.4448924 7.4774246 6.015019 9.326622 -4.6629643 -11.2331505 0.69400424 -4.2697377 -9.243495 1.8358976 -8.374397 15.279308 4.2697544 -5.4259033 0.08054669 -3.623097 9.266968 3.5360484 2.4097207 -2.7181213 -4.7515783 15.669163 13.926607 -14.553955 -17.552576 7.2330885 -3.2200422 -6.6103325 5.5231123 7.820136 4.451096 -3.9339116 3.2081704 5.8033237 9.709397 9.893607 10.0378895 3.729009 -6.838581 -1.6231856 0.57813144 5.5918093 4.7525434 2.8753552 -1.7674947 -5.5674353 -3.7789788 2.2702725 8.160881 -1.5409952 -2.9581683 7.4843683 3.0296488 7.0129623 5.4070587 3.4168339 -1.2960733 -0.5062154 -1.9007859 1.905728 4.5537543 -8.674355 -0.41548267 5.675703 0.58572286 -0.97508174 4.3801975 -5.7863503 5.4491644 -12.994561 1.2603836 -4.1839347 5.757918 -9.34606 7.7050467 2.0314448 4.183816 -10.038452 -4.3863792 5.4744496 2.0630953 6.038889 -0.11356279 -4.030868 -0.23776683 2.509043 3.4700513 1.0012623 -2.2261531 5.6279597 -4.096715 -2.6326957 -1.3269551 -6.903853 1.779914 9.98035 4.9568214 -2.2793245 5.0414476 -4.2799444 -1.3936131 9.578616 -2.9325802 2.9255798 1.5141863 2.6239514 -7.6925273 -1.8814595 0.29938775 2.7028236 2.914785 5.556663 4.498305 7.9064937 -5.0161448 -1.349409 -1.6835567 1.7457094 5.84065 10.104294 -1.4623065 -0.65104926 1.7495995 -3.5050976 -2.6654391 -9.4158945 2.6204512 -0.09171565 4.99196 10.259944 -0.36125794 -0.048521914 2.5027347 5.424416 -1.6287467 14.167603 -1.7639698 8.176435 -8.363894 -4.288918 -10.617569 -0.35568318 0.18972361 5.9241786 4.1394053	Asp-Leu-Leu-Ser is a tetrapeptide composed of L-aspartic acid, two L-leucine units and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-serine.
6604385	-4.473821 7.7057214 -3.5805323 -5.193427 4.1742496 -7.6783266 -15.449118 2.252763 -3.1862462 -2.383196 8.897147 -7.4902177 -0.09988788 7.9277725 2.2941754 1.9872377 0.7041596 2.0672963 -15.450482 5.7906775 -9.175653 -2.3140504 -0.26581925 -8.587503 -0.559441 1.0790007 -4.0521827 10.468046 -0.8622422 -5.7997684 -2.2060492 -4.7643585 8.308287 4.9170856 -1.2335937 7.5632806 6.6853514 1.0047686 -0.035243258 -2.4554155 -5.8089476 -3.0722902 4.3035483 -7.1423616 -4.670175 -4.832559 9.667928 -9.0217285 -1.6504196 3.1487317 7.3028946 1.202577 10.03571 3.1119366 1.0622138 2.5722523 -5.4995055 -5.604634 -7.6972127 -0.7020153 -2.242393 -0.85146 2.4599817 7.0891943 -1.6037009 2.1565087 0.7894318 2.4385586 -0.8130428 4.54995 1.1492528 7.9686003 0.24306464 -0.7832374 -4.6723366 1.4872068 -1.487088 7.4378066 9.781746 9.489484 3.317903 -2.7847233 3.4353569 -2.5793378 -3.553793 -2.2733176 2.9855375 2.83876 12.885849 -1.3723516 -2.4298062 -9.167287 2.669719 2.670016 -0.11361985 5.0212274 -5.740566 3.7231538 -8.246302 0.7938629 0.9453835 -1.7731831 -8.734902 -5.553198 2.4420142 0.622435 1.0526998 -2.054641 -0.02268406 4.880318 -2.2179277 -11.190094 -5.7748027 -5.0408535 6.0807853 -4.778697 4.488489 4.327317 -0.16875157 5.233933 4.0145326 -7.076353 -7.9400425 -0.59991467 6.333034 -6.1641665 7.54328 5.575607 2.9390604 1.5709522 5.447334 -1.3856919 -10.805035 7.605975 10.59757 5.5177 -1.9974362 -2.7602038 5.469742 3.656711 1.2450008 1.5486938 1.2320007 -0.1514317 8.676341 -15.036115 -3.0208106 6.311904 -10.138864 1.0884873 10.214351 -3.675826 -10.899727 0.4838006 1.678835 0.6617255 8.743042 0.81919795 -1.5046675 -8.061881 0.65378225 -2.0131633 -9.0793915 -6.0388513 1.7234541 -7.3300066 17.820086 4.50105 -3.936684 -1.0720879 -3.0365741 -3.3063664 10.243301 -4.0200353 4.5494666 -8.116378 4.3127055 -6.531569 -6.515795 -0.53750443 7.1917596 1.0342592 -5.3947363 -4.359713 9.843484 1.7399738 -7.937463 4.6278176 -3.6708496 -1.3635248 14.186415 0.4160473 -1.7669673 -3.9270504 -5.16844 -3.723879 1.4240818 -6.194213 -2.8596303 -3.7872634 5.087163 -11.4813595 4.1246033 1.4531751 1.8033074 3.3358736 -1.337121 -3.1684449 7.789181 0.6667644 -4.684399 8.764653 6.097996 3.92954 3.8932908 1.274502 -4.0056715 1.8283439 -3.3978143 -0.96461505 7.4927144 -15.803305 -8.06112 -3.4272473 -7.0146523 1.360125 5.585387 -10.688169 3.8698046 -5.38943 5.062308 10.69997 4.7071896 -0.37435347 -1.8470693 0.70057476 2.2976253 2.6989253 -2.1246052 5.4915824 0.33758065 -8.339913 -3.6966286 3.8873723 -1.4943472 -2.1828635 7.6291327 1.234537 -8.162207 -0.54692876 3.6562924 6.2668 6.802067 -4.837478 -6.9352074 -2.8516526 4.748327 -3.1708686 -0.14988357 -6.010038 0.38536012 1.584656 -3.859121 6.412447 -6.874515 -3.0319123 -3.8043215 0.4467019 0.9044717 5.5567746 2.5630748 -5.2627516 2.214751 8.843876 17.19828 -6.740922 3.6151617 5.3056355 -6.030554 0.72737145 -8.427773 -9.323728 -6.038488 7.4280825 3.0928085 1.4809977 4.430941 -4.508823 2.1330612 -3.3532069 2.3687797 7.4816823 4.2496004 -9.0090065 7.102725 -0.14433694 1.6013831 5.196571 -0.86144876 1.6945235	(R)-isoconazole is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of isoconazole. It is a conjugate base of a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole.
118797910	-3.2593436 3.7210555 0.5909982 0.7286694 -0.7045829 -10.926233 0.50428 0.019514821 2.3876371 5.360658 3.1116955 -6.845516 -2.6000452 5.5428686 5.3930964 -3.8077312 3.3385868 -4.271965 -17.618902 7.9576187 -6.444274 -6.4334135 -5.532098 -6.482619 -5.434538 3.361928 0.05637616 5.832949 -3.9619813 -6.582945 -3.208823 -1.3158814 2.0460546 9.746646 10.741825 1.8269991 -5.1509037 7.6117954 2.910796 0.7842567 -4.523439 -1.4361783 -0.6779456 3.9987528 -6.9859076 0.40943858 2.9021494 1.7954462 -3.4814553 11.443532 4.8852315 0.9595275 8.2867365 3.3273642 7.9270635 1.711197 -5.228048 3.9726293 -1.6419468 -3.5099664 2.6254776 -6.00814 0.9430859 5.381206 -5.9988723 1.4898201 1.4546287 2.404435 -0.3953218 -3.980328 2.996042 3.0369325 -5.7801404 1.0780084 -2.040997 -4.4864993 -10.351837 7.208682 2.0952094 4.185465 -2.8584523 -3.9804885 -1.978695 6.4497557 1.8107961 -1.274478 1.899305 2.0837128 6.0420475 -2.1288657 -0.5682036 -0.27917656 -0.47288698 2.3469117 -0.5410177 -2.7852178 7.37788 -0.97239184 -0.47024727 0.6260659 2.4793277 1.66615 -8.247507 1.3743974 4.3082128 2.3496454 0.58655274 1.5567398 2.7431374 4.2492595 -8.631746 4.874514 -0.6653336 -3.7324624 2.9933553 -2.9933612 -1.8351017 2.696513 5.3376393 8.967335 7.3797255 1.0891881 -6.271827 -4.929116 5.13692 -11.386467 11.220232 5.096807 -6.0421515 7.351175 3.9537597 -1.8579557 -4.798155 8.7081995 9.620722 -1.0145736 4.370593 -3.776927 9.72898 6.7579107 -6.752813 1.7345892 4.896085 4.1831207 16.650957 -4.070962 -7.397406 10.047991 -8.781875 0.54387426 5.351766 -2.2414815 -5.7676344 1.4162798 -1.2813948 3.1531332 7.6254807 5.2678733 11.599328 -3.3685086 -10.179114 2.5983815 -5.558145 0.575561 5.1780887 -3.062984 14.723761 6.1594396 -5.4523 0.4777071 4.110054 6.620911 4.718608 -0.22622311 -0.34459722 1.9793136 11.280907 7.165769 -2.511469 -2.745562 -3.736323 3.818218 -5.0031147 -1.1289678 3.1488972 1.2661406 -1.4871923 -3.9867911 4.3571105 1.1721034 8.058637 7.7217145 2.8637762 1.9573735 -0.61920685 4.0678368 2.859626 2.1891394 3.3234267 -0.55986685 -1.4305816 -4.508367 6.5513163 7.4733233 2.3424318 -1.350198 -2.5439065 -1.9874973 2.6803865 4.897311 -2.2984 3.0958538 -1.3735924 -2.2585008 1.7886466 4.5416217 -1.9968182 1.52783 3.1087246 -4.174905 -2.583159 -1.0815228 -2.1385338 5.3305635 -8.05044 -4.9643703 -4.1857023 0.027528346 1.9819367 3.5645103 2.1934202 5.41676 1.1413 0.8443333 -1.314858 0.64962673 6.9553256 -0.015246846 -7.6527467 -3.8708885 -1.0275438 -5.264614 -0.79178286 -1.5166569 0.8772874 2.1866963 4.63352 -5.8165927 -4.013883 1.5877788 2.3570323 4.0754786 -0.3652433 4.785239 2.555557 4.1443343 3.8416 -10.186777 -5.260149 -1.1185999 -1.6155188 -4.828619 -1.1172496 -0.7171359 0.24677417 -3.2310011 6.566937 2.983285 7.07972 1.4930567 -2.1833103 -1.2812064 1.905546 6.652675 8.742245 6.3579216 1.1354136 -1.258792 6.2305627 -2.269318 -4.3746424 -2.2007372 -2.8295965 1.552294 11.26973 -4.73675 -0.62478423 -1.8424425 9.893382 5.6104083 7.343877 -4.058191 9.942554 -1.9489769 3.112907 -5.6605344 0.5970852 0.75639373 6.537962 1.4049209	Glucoraphenin is a glucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 1-(methylsulfinyl)-5-[(sulfooxy)imino]pent-1-en-5-yl group at the anomeric sulfur. It is a glucosinolic acid and a sulfoxide. It derives from a gluconapin. It is a conjugate acid of a glucoraphenin(1-).
52921642	4.444611 5.6200743 -4.311065 -2.536662 -6.4853606 -6.2064376 -5.724062 -1.6697779 0.9351203 9.666634 8.821632 -7.909282 -0.1430822 9.32604 2.8630164 0.4828012 11.073444 -3.045396 -10.895564 7.283604 -6.0298944 -9.263721 -9.623806 -1.3942621 -8.77916 1.2925346 -0.9604582 16.101559 -2.1708608 -8.22398 -1.1832099 2.1537702 -0.2563256 6.306306 8.556396 2.391699 -2.1177297 6.9063125 -3.2862415 2.4452677 -7.18374 4.8780622 10.451155 -2.5747097 -0.721522 -2.4387019 3.6148226 -4.8569903 -4.7469773 4.445004 5.836718 -5.435771 3.8488362 0.31967336 3.9801316 8.037009 -1.4088293 5.8354115 -2.5325298 -0.2239507 6.6874266 -7.2792277 -3.230616 11.274416 -4.66485 -0.2080712 3.055359 3.875019 2.5477364 -1.5336161 -2.901437 2.760002 -6.227367 -0.59835136 5.560624 -5.6336775 -2.663618 9.448153 5.014881 6.111647 -3.6242268 -4.671614 -1.9491129 9.095328 2.2954192 -8.687498 3.714052 -2.2544837 14.515412 -5.324509 3.6518307 -1.5115287 -3.768239 3.9106364 -2.977597 7.2629423 -0.8135414 -1.5941539 -3.825401 -1.7504508 1.337396 -10.655333 -9.677732 -1.4957906 4.8426647 2.8386533 -7.1143637 -10.014701 -6.721128 9.75361 -8.423003 3.143323 2.4890497 -0.7594005 7.2121387 -4.6484756 -0.5262905 -1.1711419 2.7834022 7.68766 1.0964887 3.3752487 -4.666045 -3.3198564 7.519574 -10.549676 10.199735 6.2910395 -3.0601022 9.891084 4.195246 1.9554573 -10.931571 2.8197646 8.217116 3.3674858 5.800818 4.152235 12.167226 6.833345 -6.8967085 0.76197207 -0.5935868 5.2405224 0.8429664 -8.731747 -7.4053264 5.4971824 -3.5155501 0.7713735 -4.040493 -3.1955376 -6.5476227 1.3423439 4.987978 -0.56204414 6.762427 5.500981 6.737965 -3.0851986 -7.3474355 2.4748693 -8.633595 -4.0795374 -11.028673 -4.1058583 10.655981 2.0101907 -6.5923204 -1.5201335 0.18120906 3.5264835 2.3864088 1.9899783 -2.6879313 -3.139424 2.4285135 9.124068 -2.906971 2.1849089 -2.1172175 5.5391965 -10.416064 -0.99286914 6.8470135 1.5947651 -5.362824 2.923285 0.8218672 2.6421242 9.763608 6.871271 7.360818 -7.1920986 1.6989964 1.1666293 10.155608 -0.114412665 1.7561547 1.463842 0.3117614 -0.6054289 5.6969266 8.079039 5.8084745 6.4609427 4.514807 0.006474385 2.1212177 7.286408 -0.8467275 -0.39928696 -3.3269725 -7.38236 6.3434916 1.4642771 -1.0127802 -4.591795 0.9067634 4.3911552 5.3281455 -4.3207364 -4.885296 0.93266386 -1.4509401 -5.2579374 -0.34834355 1.4912744 -0.62447196 4.386099 -0.1602371 -0.31064406 3.7742023 -3.8704026 1.9149116 5.0331326 2.1278474 0.09083094 -2.473881 -8.641887 -4.326859 -1.8028198 -5.0220046 3.8558319 -7.1359906 -5.2344365 1.0531833 5.7220173 -2.414024 -4.367519 3.6575396 0.8323235 -1.6913428 2.47844 -1.6974579 6.3094463 4.7411256 -2.337217 3.4361157 0.67849004 -6.049615 -0.0421298 -5.3274236 -0.08523461 -7.0138006 -5.0722485 0.520923 -2.9346578 4.2694783 -2.9818976 -2.84806 -0.31516835 -2.9408004 10.03395 8.753838 -3.3391597 -4.1843495 -1.065187 -3.6756485 -7.27083 -11.945822 -4.8774548 -0.14385977 1.5316797 1.1366472 -8.484898 -9.510056 0.44480336 9.402875 4.1428976 3.872978 -3.3885605 12.345648 0.0004594773 -3.1559436 -10.288017 1.9738578 -1.6585714 3.6600826 6.1837425	17-hydroxyprogesterone 3-O-(carboxymethyl)oxime is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position and a hydroxy group at the 17alpha-position. It is a monocarboxylic acid, a 20-oxo steroid, an oxime O-ether, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone 3-O-(carboxymethyl)oxime.
145944422	0.030249994 17.69422 7.097052 0.07145597 6.431188 -36.784508 2.5179956 3.7331386 19.134113 8.470178 0.107516125 -12.42325 -16.166447 12.082621 6.8633857 -5.599943 8.040114 -9.827864 -46.283546 21.356281 -13.295716 -25.80095 -21.190363 -14.086019 -19.732174 9.385635 1.1933266 13.955552 -0.52513474 -11.478813 2.3946671 -2.0144627 5.9360495 17.918476 33.509556 0.14767687 -10.036804 24.394835 0.4510767 0.77231586 -20.90785 3.0781686 -5.4181056 0.96069217 -11.37078 0.35832554 -1.8728571 11.199054 -1.9340296 34.784573 13.71735 -4.7657375 16.62578 3.216076 26.8246 -2.6302109 -5.9481874 12.6037655 -7.845151 -7.2645683 4.4862547 -15.097699 4.5603023 15.971309 -7.7368383 -0.8957151 5.2079453 5.971217 0.22037435 -11.786054 1.6136576 10.078376 -19.061474 10.99837 0.8074893 -8.30768 -28.068653 22.862228 -2.890712 5.923494 -16.580656 -13.035375 -8.145173 6.2009788 7.5252686 -3.1109061 17.970858 7.6552467 18.244926 -8.89204 -2.6445935 1.2420012 0.9282043 3.2198546 -5.0054693 -9.905373 16.06793 1.3531846 4.9588513 -0.91967666 19.737621 4.754959 -23.157389 -0.49887085 11.679701 7.2469916 4.540763 1.9737 5.694243 13.695937 -13.424404 11.156659 2.4806871 -3.173433 27.318844 -15.494327 -7.1811695 6.1185484 19.40647 15.895185 21.512655 6.362307 -28.650335 -4.462523 9.285282 -39.934242 31.493156 16.24884 -19.308937 17.298676 6.3995085 1.3284013 -19.581478 28.906796 40.824818 6.9831405 13.337145 -2.7399473 28.987415 22.475443 -15.535558 1.4363631 6.8328357 9.062183 42.375397 -16.524803 -15.9532175 35.57983 -26.724863 7.241792 20.331598 8.346655 -16.786364 5.5100584 -6.21426 16.50381 34.720135 22.67341 37.020668 -8.108368 -31.79089 0.9154449 -19.354198 -2.8121345 13.997165 -5.7426763 51.060406 14.825168 -17.020773 1.9148633 16.386993 20.836964 14.2879715 -8.008581 -5.6230917 -0.03622596 28.388165 19.927961 -7.855741 -7.7805676 -17.558926 3.8834453 -17.12553 -2.6409256 8.97282 -3.0646324 8.387848 -16.150253 7.557664 -0.94453347 14.071245 15.186617 2.3458228 9.899511 -1.4693804 15.205465 1.8816297 3.7443876 3.457419 3.3958445 -5.245136 -5.057093 13.873371 24.283682 11.913291 -4.492499 -7.0099735 1.1364479 -2.3218203 15.753891 1.8544776 -5.1969075 -13.037279 -10.228265 -8.943475 15.419293 -6.0097117 2.1942503 12.860874 -11.806507 -6.237629 -3.2947001 -1.2428482 17.35413 -14.792643 -19.185331 -21.994253 2.1904542 7.221865 8.635508 -0.037928265 6.527657 1.8758847 2.2632709 -4.665053 3.0782375 26.840326 -0.88445115 -23.018597 -9.208332 -4.150983 -5.339141 0.26958522 -3.9042535 17.545755 3.694876 1.9509954 -14.89387 -3.0158958 -0.5473319 7.4080663 5.704208 -8.201017 11.325186 11.486195 16.150185 0.11251722 -33.720306 -13.084862 4.879406 -12.412522 -11.778187 4.3574347 -4.836546 10.803858 -9.794116 15.231476 6.312047 15.924976 -4.4034905 -2.2795475 3.771377 5.488397 -4.048404 28.227684 29.394466 -3.1866775 -18.024054 12.223864 9.665412 5.347586 -11.417466 -2.223197 -3.525628 19.841162 -17.124601 -7.749304 -8.099245 20.912079 4.9340916 9.544462 -11.203703 30.298111 -2.9494185 10.468925 -25.298885 -4.8550634 -4.6262503 14.615407 10.24899	6-PEA-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-beta-D-GlcN-O[CH2]6SH is a linear tetrasaccharide derivative consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.
9966861	4.342065 8.385874 0.6281107 -6.207488 -1.5365952 -5.875489 -5.862216 2.8897543 -9.357053 6.3951178 10.471294 -7.2989078 4.210645 2.097557 1.5645299 -4.3178525 4.948652 4.825043 -12.202918 3.189869 -2.2070599 -3.448312 -0.034560442 -9.5816765 -5.2333493 4.8742847 3.7898421 10.727989 -5.6219645 -6.594634 -0.4341443 -4.379728 -3.2472625 5.3889723 12.271867 7.7462387 -0.37336868 7.9571943 -0.52700394 5.4918222 1.2579235 -7.3201118 -1.0476644 -0.7632493 -8.52377 3.4870296 -0.79769707 1.816707 -2.5781808 3.4647381 7.251263 5.698269 5.818193 6.045907 1.4446441 -4.837272 -1.3618997 0.83088994 1.5838015 -4.761366 0.61199176 -9.402786 0.13809018 11.104819 2.6576245 1.2076871 2.2372417 -0.6438721 4.3194127 -8.234692 5.1285934 -1.2594241 -5.3061194 1.7014563 -1.7566273 2.5891728 -3.934126 7.5597787 3.6988728 3.2527022 -4.5568027 0.32866526 2.4114661 10.372485 1.8057861 -2.1437747 -2.0789373 -0.30492455 10.292544 -6.576594 2.6473782 3.086077 7.15982 -2.0502825 -1.1474075 0.6329386 -1.211452 0.087312415 0.6581345 3.622513 4.3327017 1.1292856 -5.8711276 -2.3799496 -6.2513733 6.1210756 -2.2635617 2.2991917 3.6665971 6.5449758 -5.0633063 0.7265942 -10.507231 -4.889262 -1.279128 0.5947311 -6.711486 7.7097783 5.844634 9.555662 12.187759 0.94297147 2.2115846 1.211002 7.3970466 -15.93716 8.489693 11.808912 -4.8524404 7.846681 9.630907 -5.7163463 -4.3838778 2.3323736 7.7536554 -5.3023686 2.4897888 0.4867557 12.350542 3.0327516 -2.8849916 0.70420825 2.9759736 5.1984015 8.56904 -14.664643 -4.421927 8.337153 -6.821286 -0.69822985 -1.1760366 -2.4716952 -9.757178 3.4319088 -1.2454534 0.15613465 0.56155866 8.831905 13.317921 -2.2472029 -10.435537 6.211478 -0.65681213 -5.1200714 8.492452 0.5867113 3.911099 9.395425 -3.1480803 5.1522727 -0.21698049 8.726625 -0.8191799 3.0700877 -1.9628586 2.7488482 12.181826 3.73672 -7.09889 -6.517816 1.7096245 1.602695 -6.7396393 0.08573068 7.245285 3.5945914 -4.586822 -1.9142733 4.1349216 6.971859 2.9624937 10.893481 0.80937463 -2.8733976 3.1598046 5.5106883 6.4522753 3.7672224 6.1688676 1.9422853 -0.022662044 2.000712 1.5065669 0.13390522 2.6834385 -4.902173 1.1883498 -4.78508 3.9266517 -1.8585647 -2.2767754 2.9670606 6.7711463 -8.586839 4.3182483 -3.7314568 -0.17770323 -6.59553 6.2762623 -4.206413 -3.5309536 8.825408 -5.373189 4.3147235 -15.103849 4.423211 -7.7225227 0.0007246733 -4.3320575 5.92027 3.9637785 1.8188331 -0.64656246 -4.6847105 3.0502884 -1.3398836 7.8653 -3.0238166 -7.291558 -6.7259507 -3.3795006 -1.6462115 1.8073521 -3.0725672 1.0498579 4.5727344 -2.4965687 -0.38652036 -4.7892923 9.688827 8.223697 1.5107567 -0.8815821 2.5723174 3.068901 -5.7251015 9.5934725 -2.145157 -8.451505 -5.1339664 4.733328 -5.377307 -3.80524 -3.9357588 2.4203417 3.268282 7.749132 -4.024032 7.964703 -2.5320826 -4.1992416 -2.3901896 0.21673495 2.1768703 -0.64397514 11.40818 -1.2462347 1.9983238 6.613525 -4.537677 -7.6952786 5.754774 -2.8854873 2.2175736 7.420896 6.169051 0.88465244 -3.0935867 7.272355 6.8732557 5.735627 1.6432949 5.131673 -1.625487 2.2955084 -2.6339996 2.022477 1.3553599 2.583991 2.371768	(5Z,8Z,11Z,13E)-15-HETE is a HETE that is (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid bearing a hydroxy substituent at position 15. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a (5Z,8Z,11Z,13E)-15-HETE(1-).
10509108	-5.4968 9.295859 -9.931331 1.7072695 -2.6096303 -12.896835 -7.486847 2.1241913 -0.87256145 6.745866 1.2499642 -9.5364275 -2.014744 21.595901 3.0922813 0.7045531 12.865742 2.99526 -21.318373 7.816283 -11.775644 -11.60344 -6.367703 -8.530271 -4.9372506 1.5595653 -2.3698869 16.853594 -3.5004647 -6.6850286 -1.4608408 -4.9134007 6.781357 9.158248 11.122422 2.5108762 -0.13782912 0.98337543 -8.883475 -2.6306412 -2.154531 4.273478 3.5025156 -8.442496 -4.97986 -10.549369 9.65162 -0.05900269 4.223261 10.035914 9.0524 -5.2371345 9.692758 4.7041197 -0.9254238 2.1055975 -7.31558 -3.410133 -7.6844406 1.1222541 -1.405137 2.4317403 -3.2666922 9.931735 -3.4442134 -0.5686922 3.9058545 10.627552 1.4129804 -0.19547667 -1.5279732 6.5443463 -8.492459 -3.096862 3.6883461 -9.1822 -12.284863 17.83647 14.132895 13.147286 -0.058032244 -6.742203 4.5865912 8.086801 -0.9722378 -4.041271 8.369898 -7.526979 17.790522 -10.880692 -2.194841 -6.2660766 -0.9131124 2.211005 -7.3077307 9.206064 -1.2735931 3.4521966 -4.4926295 -3.3823023 -0.26137096 -12.855874 -16.805683 -2.6325142 17.112001 4.846699 0.28566274 -8.825748 -2.5343926 10.278571 -9.192616 -8.483221 -8.353086 -6.0124764 17.975012 -11.425485 7.3384485 -1.3135118 10.54061 12.479835 3.4282818 -0.24229625 -14.86061 -5.4250245 18.230549 -18.709246 19.67701 6.5434403 -3.7625682 13.103786 10.907198 -3.7552085 -19.16438 8.799661 24.259193 6.8919883 5.079192 -2.270996 8.093902 17.237434 -5.1860094 -5.015964 -0.9482497 11.691972 17.288404 -2.7005534 -4.5372205 10.938977 -16.76631 0.8123436 9.880075 -5.211446 -32.126648 4.031918 -2.8076262 -7.3261094 17.380747 2.680447 5.130671 -16.857832 -7.0891576 5.149636 -15.345939 -6.4275436 3.0193787 -6.23556 22.440937 11.92405 -8.937708 -11.079723 -2.2775671 8.624336 11.728167 -3.6975224 1.089289 -10.863923 5.0240545 9.569948 -5.3576994 8.600068 5.4293814 -0.82247293 -10.547343 -7.6553755 10.419736 -12.194485 -9.172381 7.6556773 4.527357 -0.86954033 14.6305275 4.1359787 3.2955365 -2.441308 -7.576993 2.9625158 7.489882 -2.5345926 -1.4333439 3.3185878 3.912536 -18.279867 9.087873 11.304796 3.57003 4.8396416 0.46922585 -8.218828 5.9584208 3.9225032 4.3273973 9.047102 3.7750075 -2.1549706 8.29108 6.4602127 2.7128327 0.89589834 -6.7408953 -5.127405 7.5527368 -20.186907 -7.2080665 -2.8169012 -15.815609 -8.120881 2.470369 -8.002158 -0.050678134 -6.3416514 4.64504 7.5597258 9.90957 -0.7122758 -4.1114473 -1.9429244 3.7366366 0.59350216 0.6516742 -5.798486 0.8396732 -13.144451 -9.65703 1.0853986 0.08746894 -5.813141 5.567735 0.7938664 -2.1802092 -2.5707343 12.915346 12.348285 -1.435313 6.2363667 -5.92329 5.979232 12.037884 -14.843031 -0.20926593 -5.459602 -7.4351873 -4.2703633 -16.911314 -0.265541 -18.556702 -0.5651521 -0.20067577 0.6261333 7.357339 8.205422 3.8890243 -9.214537 -1.8104223 14.9737835 13.903172 -8.997199 4.821403 7.0740333 -3.9438107 -8.101371 -24.067093 -12.192807 -11.046551 12.62526 7.079461 -13.960981 -4.814654 -2.150557 18.902212 2.349284 -2.7280982 -6.1419263 22.284502 -4.81418 -0.49659652 -13.302613 6.9107866 -5.0645456 -0.391034 7.882468	Jaspamide C is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
91825600	0.41535705 1.6382165 1.9548662 -4.2640505 -0.29588294 -4.7293706 -0.20413306 2.7453184 -1.9820093 1.8783559 3.6098437 -3.5707786 0.31633595 -2.9088566 -1.37074 -2.8475199 -2.157914 0.095685594 -2.552628 1.6513276 -4.971065 -4.4075336 -3.0502474 -4.495855 -0.37673956 2.7835135 2.9814818 1.0664511 -1.3590131 -3.8501673 -1.2034389 -4.026312 0.15753873 3.063144 2.1861868 2.1051037 -0.21313338 2.8386073 1.2733208 5.2600584 -2.075174 -3.1596982 -0.59951365 0.29049143 -3.3726046 1.9500108 0.13887273 1.1412033 -2.6717334 3.0261552 4.4000034 0.4812765 2.0053515 2.268131 2.3727515 -0.6442615 1.938108 -0.2714142 -1.2487911 -0.05742503 0.35329095 -1.4060377 2.2996469 1.1750671 -2.1200578 2.128178 1.544469 -0.24775483 0.86384684 -0.1776515 0.9776724 2.2901783 -3.1701071 -0.07917798 -3.2546852 -0.59868336 -2.7916203 -0.72940993 -0.22434707 2.9624512 -3.0264847 -3.3413393 -1.4749213 1.8392155 2.02063 -2.3965726 0.32738948 3.2400482 0.47467434 1.9571846 -0.36250195 1.6007671 -0.73063976 2.039096 -1.8477643 0.94341934 0.8804641 -0.6649836 -2.0270765 -0.030223757 1.4146475 1.2392726 -2.4226499 -2.0397038 -1.1498599 -1.0493081 -0.88128465 -1.3789656 -0.17263308 2.225595 -2.6206636 -1.6060421 -2.4247143 1.005243 1.9294406 -1.0888594 1.1950221 1.0903527 1.8280836 2.3132086 3.2054362 -0.8266181 -2.6035054 -1.4288557 0.49727517 -2.634778 4.3097873 4.7697926 -0.35097644 0.37966496 3.8627305 0.010212172 -2.741335 2.290844 1.6683137 -0.13827801 0.07190463 -1.668027 6.409737 -0.4801881 -0.38723898 -0.5845641 2.0297444 4.5536547 4.599315 -4.057533 0.40864462 2.897536 -1.4755569 0.87809414 0.5814593 1.0320675 -3.6493056 -0.5498675 0.57872474 -0.24680468 3.858261 1.6719291 3.0276527 -0.52651787 -4.8973026 1.3100386 -1.0869677 -3.0479877 1.8745196 -4.3731127 3.8768928 1.820645 -3.7979505 1.7440013 -0.15458597 2.645994 0.76515996 -0.643545 0.8023499 -1.4392498 5.031523 2.7680027 -2.779332 -5.7468224 3.9916804 -0.029443134 -2.8440533 1.6858778 1.9344147 0.10914011 -2.5356264 0.60147846 0.98105365 2.917565 4.2018704 5.209175 -0.13271679 -1.621835 -3.8512428 0.9945369 0.45576274 1.6153946 1.1744698 -0.7000563 -3.5797818 -0.52140236 1.3752104 2.6178923 -0.9719665 -1.3135371 1.8149787 1.4156156 1.8978143 2.6242182 -0.62834775 0.13196772 -0.19814937 -0.3214181 1.7793196 0.37380356 -4.0303216 -1.036753 1.5736318 0.15301664 0.5534457 3.0914588 -2.140686 1.2086706 -4.6752825 0.113642156 -0.45009 0.7602677 -3.0585945 2.3537264 -1.0478028 2.157861 -3.7549603 -1.7822273 2.3780224 -0.15664664 2.3670514 -0.53663313 -0.16161223 0.91013074 2.4206245 0.5507788 -0.7393148 -1.4783494 1.668639 -1.9638019 -0.9101098 0.89527863 -2.8626955 2.4701943 3.3207378 1.7085403 0.14442648 2.175363 -1.5789317 -0.36903208 3.305506 -3.9748857 1.6404666 -0.92199093 1.0418481 -2.9066355 0.6931753 -0.43521568 1.2278831 1.337733 2.092597 1.3512462 4.9299164 -1.2633023 -1.2508663 0.8390055 2.8809257 3.210162 3.6235392 -0.23794343 0.8506851 0.0982479 -1.4915828 -1.2550621 -2.1588073 0.105028436 -1.6627519 -0.7825486 3.8494778 -0.11366339 0.16423628 0.51629424 2.4807274 -0.25970817 6.496551 0.3986981 2.032212 -2.0076807 -0.47334272 -3.5229368 -0.031381458 0.40325457 4.125537 1.2655251	Glutamine hydroxamate zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of glutamine hydroxamate; major species at pH 7.3. It is a tautomer of a glutamine hydroxamate.
440405	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Beta-D-Galp-(1->3)-beta-D-GalpNAc is a beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It is a beta-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.
2090	4.47328 7.0411253 -6.643492 -7.7395067 3.659843 -7.297844 -11.143232 5.297171 -15.433169 12.998934 10.872621 -21.408209 4.742414 -8.393619 -2.8610322 -8.431423 0.9367284 -2.754484 -17.167662 2.8198078 -7.781673 -1.3518419 -2.5087283 -14.084428 -3.4743917 4.9095793 0.012357559 10.995409 -11.825852 -12.877628 -1.1520814 -2.8339975 -3.5073583 10.386293 6.975841 1.8382812 -11.319136 11.060791 3.2878675 10.1868925 -7.6001477 -5.113477 -5.5071645 -0.006672159 -14.341843 -3.9908638 -2.3435404 -1.8914261 -5.8391623 8.23973 6.544182 3.3042686 3.911916 7.157903 5.867863 -4.2181735 -0.89669216 -3.0490966 -4.8974757 -6.611038 2.6822906 -13.195651 6.846933 13.338774 2.5810175 6.93512 5.0980406 1.7125518 -1.1839253 3.3558488 3.1483507 1.7338141 -15.2353115 3.445939 -5.5533385 -1.5717468 -2.996701 3.8207178 3.0413623 10.934068 -10.071041 -4.276679 -9.650518 16.503447 2.821428 -5.1637306 3.7414665 3.8055084 17.380707 -3.2181869 0.7851937 6.9529295 -2.8509831 2.1196039 -1.386829 0.12313637 0.9515649 -6.039693 4.0717363 9.174405 7.0521054 6.655919 -8.769839 -1.2886806 -2.017927 0.98889226 5.4381723 0.48997128 -2.4191685 12.915581 -10.23321 5.298554 -12.450666 0.3368299 3.6526017 -2.9703355 3.6714163 4.6179676 4.059475 11.48013 8.806097 -1.6465647 -6.7330565 0.22678219 3.131601 -11.091505 12.677946 16.0663 5.119563 6.8066783 18.853834 -7.379634 -3.8871238 11.962469 2.4703708 -9.349818 -0.11077076 2.7933245 16.872398 -1.3796599 -6.921132 -2.514401 2.12222 5.032379 14.543423 -15.057405 -7.2095113 14.435416 -13.337665 2.4493618 3.2066593 -0.19187811 -3.7328637 2.2728012 -2.0863068 1.0065763 8.521036 13.163526 14.123997 -1.9978507 -13.390223 -1.0273116 -7.0705705 -7.826865 10.81829 -4.3008285 14.531859 9.747457 -6.5320673 1.329207 -2.2758057 10.017513 0.47008663 3.5399895 -1.5484751 -4.102808 16.576757 8.866568 -15.697148 -21.8979 5.2957873 1.5487986 -5.5608797 -2.3904562 11.445528 7.380392 -4.846202 -2.2213953 8.417302 10.746252 11.96616 14.603856 -1.624508 -1.0554438 -7.150151 2.7697804 4.6394186 5.43032 7.445445 -0.8211045 -7.745562 -10.106742 3.3776703 7.876692 0.9104439 -6.512682 2.628653 3.1871939 5.5357385 5.632217 -6.833881 3.8956213 7.874408 -8.028575 4.2478046 4.455476 -7.285472 -1.8255639 7.435478 -0.48719466 -2.1949482 -0.9770921 -5.735985 4.57281 -23.04795 7.4301786 -5.127351 -7.080443 -11.110366 8.459068 -2.9848735 1.642373 -8.733964 -5.879281 2.7201414 9.24298 10.720521 -2.2479258 -0.18817693 -1.5419241 2.8642654 -2.06609 5.252832 -0.13581388 -0.75323415 -1.1338692 7.4218607 -4.561715 -2.171758 9.81372 8.219521 -0.56847084 -0.6797347 6.2969255 0.24388011 4.8079576 6.1617956 -9.493971 -3.842876 -5.2481585 5.4819593 -7.819541 -4.2523966 -6.6113253 8.7034445 1.6393038 0.62588185 4.5560064 9.778748 -1.238089 -10.361585 -4.5468082 5.5218797 2.3826282 2.1329122 1.7023858 -1.7835923 1.5972435 8.788277 -1.2944126 -6.033235 -7.36782 -2.3923268 -2.4081562 13.3166 0.8711037 5.1270165 -2.2579107 2.3718688 -0.006264508 11.114686 -0.10559128 5.6581426 -3.0796924 4.8825097 -11.658712 4.743008 5.4745603 3.2658617 8.115911	Alexidine is an amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge. It has a role as an antibacterial agent.
10477690	3.2980838 4.2905517 -3.9706755 -3.7578247 -8.231299 -2.051938 -4.2229376 -0.58227646 4.2110643 6.540819 10.71608 -10.009548 -0.44861984 16.42179 3.2963367 -3.8310559 15.756155 -2.7696009 -13.441163 4.293765 -0.15327686 -13.541007 -5.1340666 1.855262 -5.7323084 -0.44849256 -1.5898422 14.293569 -2.166299 -9.650882 1.2121662 0.12967208 -1.6532702 7.705817 8.791818 2.9385128 -3.3411517 6.295159 -3.9002504 0.5941254 -3.3341968 5.4347034 11.875067 -10.153696 -2.3370507 -2.5102055 0.5207503 -1.5014591 -0.25102425 4.3737206 7.1436076 -7.4710817 3.6138196 4.4464936 0.65243566 10.194897 -2.3638668 2.6291306 -3.0041952 -1.0471398 6.5319242 -5.090042 -5.631556 11.65331 -5.543105 -3.5690308 4.388808 9.473179 0.40719196 -1.4942477 -3.5489323 -0.1875228 -9.711272 -3.3287735 4.1940575 -5.552749 -1.5374115 12.030585 7.5015655 10.9295025 -1.9000494 -3.221231 -1.4373338 9.778312 2.167566 -3.7772906 0.7178743 -5.512558 11.700437 -5.7643805 1.568847 0.35571873 -2.6617904 1.9010164 -1.6200455 8.46304 1.4138097 6.0314965 -6.64369 -2.5289555 0.49163628 -15.590412 -8.283672 0.97316754 6.2785025 4.826266 -2.6757839 -12.949508 -3.9067369 7.1781597 -7.637578 5.285069 -1.6542284 -4.1989236 8.500878 -3.805052 2.1402762 -5.1084476 3.4470046 9.884172 3.849856 2.6561768 -4.034223 -2.7629898 9.535839 -13.043743 10.514835 0.12837586 -1.0151072 9.166762 3.9987311 -0.00064559374 -10.2408495 1.2185905 11.354798 6.3696513 3.454229 5.0885286 12.728256 12.555425 -7.637571 -2.479289 -4.3447957 3.2006936 4.5309577 -7.9913707 -9.122815 4.4934382 -4.4476185 -2.4472451 -3.8911042 -2.9730244 -14.633382 3.8473318 3.6352136 -2.2762587 5.1135755 5.4033856 6.3488717 -7.0860467 -3.7815084 4.1506534 -5.311701 -4.3134313 -6.642381 0.03366752 10.765627 5.2848434 -8.564966 -4.3151345 2.682743 7.8801436 0.6562264 1.1409459 -3.369016 -4.476911 0.2224477 7.79448 -0.9833596 2.7661796 -2.0185237 2.860157 -9.137148 -2.238483 3.7720249 -2.8092842 -12.989558 8.655944 2.0873058 1.8469286 8.211452 5.0926027 3.1343954 -6.665599 3.741402 -1.0165384 9.601648 -3.5894241 1.3367753 2.2089667 -0.018325351 -0.86002237 3.2047431 10.18792 0.8406584 4.1232905 7.9554305 -1.8954141 6.049042 6.1631055 0.15445048 3.6510634 -4.0288815 -6.9233484 4.655778 -0.6561818 -0.47098815 0.7375034 1.9524901 3.562354 4.625943 -6.2924967 -5.6453705 0.6851024 -4.237408 -8.415986 2.7120373 0.100275025 1.7509581 1.6179161 2.2083058 5.38371 2.7099257 -8.162492 1.0999627 2.5357435 2.9528692 -2.3764608 -2.7065198 -10.825781 -3.5844207 0.6908584 -8.118853 1.8626857 -7.7433014 -5.6247783 1.0742023 6.823428 -3.7595208 -5.8934436 1.5072109 2.3425233 -3.5719733 -0.6391134 -0.09640581 7.1385846 5.0108066 -2.7288802 4.7015266 -3.1036541 -6.659565 -2.4944065 -7.8644266 2.1679225 -5.5870423 -2.9203644 2.3930628 0.68985826 1.9968325 -3.5880291 2.5771625 -2.47912 -1.0056151 14.113584 4.6809053 -2.4099882 0.5674606 7.499884 -0.8777006 -6.8218493 -15.193435 -4.432133 -3.1472247 2.7860773 1.852148 -5.8970037 -8.372355 3.6843204 11.166647 3.4393086 5.4593735 -1.1595075 15.611411 3.137595 -5.1317344 -13.238024 3.3754718 -1.9086314 1.8600173 9.763814	Andrastin D is a 3-oxo steroid that is andrastin C in which the acetoxy group at the 3beta position has undergone formal oxidative cleavage to afford the corresponding 3-oxo derivative. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as a Penicillium metabolite and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a 3-oxo steroid, a 15-hydroxy steroid, a 5beta steroid, a 17-oxo steroid, an enol, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin D(1-).
45266554	7.6827116 20.170877 6.736709 -7.8875976 4.965772 -26.315266 -3.49707 16.136967 5.9787784 13.285815 16.382082 -13.420312 -2.2959328 6.5814896 4.744426 -11.017396 4.0234256 -1.6371611 -31.113125 12.650204 -23.259653 -20.53368 -19.191425 -16.23705 -17.23991 7.2914634 5.504223 16.346313 -7.941968 -15.806855 -1.9968615 -4.4408193 1.9992175 15.216972 18.624346 8.069281 4.038087 18.255 -0.41301477 7.5518913 -14.847948 0.011068523 -3.380413 -7.486059 -17.001585 1.9005932 8.519529 -0.3596831 -5.32309 7.715813 23.83284 -0.80113757 13.706533 10.674306 19.412386 -4.4870505 4.0249496 -1.7830797 -9.891377 -11.265882 6.3384404 -11.212311 9.571535 11.345121 -4.2382917 0.10699424 9.580389 1.704533 5.0073776 1.7686071 1.5769324 9.161644 -20.082457 6.108385 -3.623773 1.5925701 -19.247864 5.624811 5.6272936 6.6111436 -9.332808 -12.897093 -2.382179 6.210893 3.426175 -4.124363 12.147485 10.43382 14.460577 -6.4960036 -4.6812353 -1.4074869 4.460391 3.9693422 -8.802075 1.9313976 15.221168 -2.2534902 3.3934777 2.5757332 10.395772 7.8884783 -11.071032 -3.4373393 -2.7851658 -5.038203 -0.5672658 -2.2287045 7.3237143 20.774496 -18.664742 -6.509271 -11.572333 -1.2085062 16.575191 -0.017977446 -1.79817 -0.46973455 14.297861 12.241683 19.32519 -3.9404197 -25.603666 -1.6939896 11.071292 -22.146444 28.961418 17.339857 -2.072855 19.24714 13.355258 0.9538564 -18.054388 18.382973 24.790537 2.5045187 7.3956933 -1.4620295 27.560514 14.2042265 -0.28850764 -6.7841682 3.6567903 17.870384 27.89586 -22.332893 -3.0246465 25.52887 -20.298237 2.7963252 14.52015 1.9785312 -23.246166 0.26328298 -4.129671 4.819422 19.520388 19.652594 21.387302 -9.920074 -14.305574 3.3802562 -19.371029 -11.738799 8.72699 -14.1208105 27.925667 10.700212 -18.95139 -0.7314942 6.289018 13.2218485 11.656874 -7.343541 1.8065763 -7.269368 23.894207 11.248241 1.5116433 -7.793508 3.210469 -1.1291116 -8.574785 -2.5892162 10.992419 -0.55360115 -4.1853557 -2.2886672 4.520854 0.44341013 16.34821 14.234616 2.7923653 -3.17674 -9.030984 4.713156 3.146257 -3.1914096 -3.8221114 -3.1737785 -10.549164 -10.818355 11.492018 18.085379 2.6845262 4.3025365 3.5371377 -2.0009458 14.64657 14.480659 3.4278655 1.9980855 -0.758782 4.972387 -0.36376753 10.881324 -5.9192967 6.3795333 12.960473 0.28322536 -2.0484855 -7.6796713 -9.0556 7.66772 -16.899885 -11.308794 -3.4478383 0.52808374 -0.03077279 -1.6819358 -1.4271744 14.275255 -6.0306916 -6.5735664 3.0717566 0.9435898 18.385517 -5.3790627 -1.834209 -4.5902276 8.92395 0.4039515 -1.883313 -7.658817 14.495737 -2.1254983 2.467798 -5.033433 -3.9250972 -1.546073 14.959295 8.931303 5.406744 1.1643739 -3.8604357 8.266028 5.712307 -19.847725 -3.3399098 -3.6082852 -0.115920044 -9.02091 -1.6188098 -3.6855898 6.278576 -3.0681129 5.593779 4.7351823 10.9868965 -7.305141 0.44984972 7.464338 14.917738 1.0545869 24.208399 4.310989 0.32119793 -14.075163 -1.1227652 3.3604772 2.1886954 -7.242761 -9.709948 0.74205005 14.833849 -9.099407 -0.28647524 -7.6426263 7.879056 -5.6821513 18.992495 0.58589387 15.458465 -8.239182 3.30341 -17.912672 -4.576463 8.826671 7.9060273 7.547904	(3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-) is a acyl-CoA oxoanion that is the pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA.
25053148	-3.687027 7.324394 -3.902226 -1.4732391 -2.0164738 -7.6785083 -7.7748137 2.1117477 -0.7585338 1.4911608 8.008738 -8.39811 0.25689763 15.546172 4.557872 -3.224108 8.2765465 1.6960337 -13.369689 7.0732193 -3.9343848 -2.9933417 -1.816351 -3.9382668 -1.4461831 -4.334008 -1.6443179 9.4397545 -3.1264877 -6.6632233 -2.5431225 -3.6725843 5.177007 5.291176 1.6787205 5.269171 2.307501 3.939796 -1.7685255 -0.7151934 -0.68862414 5.0975113 3.6074247 -6.896691 -1.7064089 -2.5594568 8.801273 -4.8367815 1.3898555 -0.8324276 6.9240932 -3.2040677 3.0306816 4.4784083 -6.0520496 1.0454714 -5.696434 -6.0163097 -7.9833302 -2.9170926 0.22562648 1.8376173 -3.8358638 6.3650374 -3.3441231 0.023359358 -1.7069722 4.0711865 -2.8447154 4.1044 -1.6367632 1.7952361 -2.2494283 0.062439885 0.16142309 -2.4084265 -3.8573344 11.144123 9.021719 12.561021 2.96269 -5.2168036 0.7698564 4.845302 -4.187788 -2.6865337 1.9412026 -4.183307 10.981938 -5.5859404 -2.6215668 -5.9620075 0.78885394 0.4988101 -0.8274112 6.756327 -1.1405296 1.013176 -8.079511 1.382358 -3.6517212 -7.079994 -8.881485 -1.1003814 6.476439 2.0379624 4.5154486 -8.008293 -1.7384443 4.0314827 -2.1091719 -4.2634535 -5.1955457 -5.2783427 12.0383835 -4.685636 4.058801 -0.120383196 1.9984562 7.8102775 0.8994001 -1.3795958 -9.128579 1.0808291 10.659225 -8.766327 7.529014 5.4920774 -0.17180651 4.282118 5.985318 -0.75521845 -12.074463 2.637662 13.093562 4.360378 -0.42619264 -4.807103 2.154385 10.366128 -3.2322953 -0.9261848 -1.5637075 4.5074105 11.998847 -4.697181 -5.2686014 3.4669094 -5.4359393 0.47867233 10.654351 -4.5328445 -19.397644 2.6245716 -3.268248 0.2514495 5.1595187 0.53180474 1.350969 -10.548275 -1.9902014 0.7200194 -8.683361 -4.156 4.790349 -6.9505734 16.046934 6.0605845 -6.239729 -5.4495077 -1.7001561 -0.8211943 9.9126625 -3.306852 4.286637 -4.4133925 3.9694805 0.70705235 -5.4876246 2.7235987 7.6324167 -1.7033404 -7.107869 -3.5373511 6.7055883 -4.0937057 -11.481521 7.979597 -2.7773216 -0.768382 11.43768 -2.1745424 -0.10430291 -4.6677814 -3.899954 -0.35925734 6.5511127 -4.043718 -1.7322552 0.048068956 5.0564957 -10.858115 2.4338112 2.7053585 3.2420456 4.6351857 3.156677 -5.1033607 9.563056 3.8061035 -0.15636781 9.255327 1.4601852 2.4715028 8.154315 0.78410995 -1.3226215 5.154694 -4.1577578 -1.0858715 4.341366 -14.186711 -5.000416 -5.7382545 -10.099527 -1.703087 8.642181 -6.356566 2.829419 -5.212339 3.585678 9.541542 3.3693428 -1.4836046 -3.3609555 -1.0596857 -3.4240186 0.5279554 0.10434467 -2.354963 0.762359 -9.957114 -7.649683 0.24464442 -1.0385896 -4.028922 4.50553 1.6844858 -5.5815325 1.559375 4.1821404 6.44266 5.8377857 -1.4350284 -6.482354 0.088168025 3.5564356 -5.343094 2.5807505 -7.2161903 -1.9063598 -5.602397 -10.170351 5.182692 -9.090094 -1.4507519 -2.61997 1.233754 0.9643192 3.6478322 6.9530807 -5.0172663 -0.16270952 14.146403 12.4664955 -4.1164494 5.591274 8.113385 -1.8198955 -5.403018 -12.943449 -9.254195 -10.293619 9.491821 4.376726 -4.9604583 2.5135915 1.9410315 7.140008 0.32060504 2.4913898 0.47001514 13.974273 -4.94133 2.3014548 -5.306406 1.1944752 2.0905128 3.1032255 6.1579833	Cladoniamide C is an organic heterohexacyclic compound that is cladoniamide B in which both of the chlorines are replaced by hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, a dicarboximide, a tertiary alcohol and a diol.
44298592	-0.45938274 3.0547588 -0.71930236 -4.863695 -2.272485 -7.016137 -0.70181787 1.22178 -3.5358691 0.45742768 2.8094258 -6.9859967 0.5819651 -1.2871819 -1.8157394 -2.4292088 -0.7039075 -1.5384207 -6.6696296 3.8184464 -5.2697444 -4.7857814 -0.6730355 -4.8368917 -2.7363944 0.96855307 2.1488492 3.4414325 -2.502081 -4.832985 0.4652924 -3.5718672 -0.69033897 5.461806 3.1587229 3.453512 -2.045146 3.7535844 0.67162657 6.496071 -2.4767072 0.666354 -1.9101365 -1.4542954 -6.4817386 -0.64364547 -0.26531905 1.8645552 -1.6830982 5.392167 4.267199 2.5216002 -0.21607529 3.680667 2.9056282 0.35909307 2.5746903 1.3736619 -0.47001854 -2.941313 -0.5540817 -5.026848 4.931774 5.7586493 -4.032554 2.843459 4.880559 2.906683 -0.055938184 0.70282197 0.7047477 4.150053 -5.523818 -0.9742194 -2.2379637 -0.93871 -3.3226194 0.7839828 0.5536778 4.577928 -5.146494 -2.4591281 -2.1638753 5.4004903 3.9287105 -4.1215625 -0.8335392 2.6179752 5.023023 -0.043566525 -0.8205558 -0.09622984 -1.3423245 3.2050896 -0.6668536 3.2822146 0.40969598 0.3004344 -3.2231927 0.4454465 2.4162104 0.25176394 -2.8395495 -3.2562304 -0.72207063 -2.4366202 -2.8909194 1.1530788 -2.0393603 3.2738814 -3.070529 -3.9828918 -5.2529297 0.42601344 0.7206012 -1.0767387 2.1316679 5.024574 2.0602677 4.0135846 1.6325297 -0.029422209 -3.78388 -0.7037705 2.1787136 -3.7737982 6.953703 7.260755 -1.4483664 0.38474464 7.086879 0.72378457 -4.9109573 4.233957 4.5594006 -1.4401006 -1.7443026 0.23833351 9.835722 -0.7841199 -1.715952 -1.8298826 -0.75381255 3.5496602 6.7526517 -8.000232 -1.8848906 3.1544273 -2.6755307 0.55918175 0.21195549 -1.144634 -5.5127606 2.200366 0.38616502 0.37986362 5.3895793 3.4647954 4.9873314 -2.3236208 -6.352003 0.42715165 -1.778828 -4.7199955 0.9180721 -4.5787644 8.468195 3.326392 -3.3802567 0.14986604 -1.6249346 5.1487265 2.146585 2.02206 -1.6841803 -1.474271 8.997227 6.959057 -6.4502654 -8.712788 3.6501865 -2.1883411 -4.650339 2.4206877 5.108206 2.2156765 -3.148837 1.0178653 3.7696288 4.5890536 5.457668 5.116175 2.1767254 -3.3407087 -0.61451006 0.4445622 3.8608215 2.3375974 1.3290572 -1.9505223 -3.6139786 -1.1801038 1.8090158 3.8599412 -1.0624553 -1.5986942 3.7831566 1.6418209 3.8805423 3.042114 1.9280539 -0.101533085 1.0059965 -0.14572287 2.9954484 2.0193982 -5.0581036 -1.0712856 3.556084 0.2376763 -1.0035455 2.1271849 -3.785013 3.5903366 -8.082925 1.1395218 -2.8726833 2.9587297 -4.830419 3.7131233 1.3639174 2.8888712 -4.871435 -2.796706 2.8560555 1.7915426 3.6390767 -0.4669072 -2.087832 -0.5213951 0.66568375 1.6745387 0.918967 -0.25430235 1.7963634 -3.3188658 -1.2400565 -1.4927444 -4.2584662 -0.0021110475 5.2787633 2.1729376 -2.085484 2.550885 -1.903949 0.03049551 4.436649 -1.4121126 1.2104529 0.292799 1.1126995 -4.021053 -0.98388684 -0.42848876 1.2946999 1.6961279 3.277281 1.2560773 4.224998 -2.9221027 -0.9704162 -0.8713148 1.7568326 2.3938837 4.569532 -0.83720833 -1.0307336 -0.4051416 -1.2284873 -1.8641007 -4.0724983 0.8512299 1.0469412 2.6748753 5.002396 -0.022022195 0.93438226 0.93350405 2.135819 -1.475034 7.8329544 -2.050117 3.8746963 -4.890161 -2.3825765 -6.0581822 -0.5425355 -0.32139137 3.042976 2.7245984	Ile-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-aspartic acid. It derives from a L-isoleucine and a L-aspartic acid.
118796915	1.5769421 3.4863787 1.2799246 -8.413201 2.8983881 -7.320152 -3.8723125 7.6086483 -6.6899166 3.737275 5.488644 -9.630846 1.9557241 -0.61326855 -0.5180689 -5.108131 -1.547159 6.098936 -9.285985 -0.0859326 -7.2411127 -4.6854706 -0.5980888 -15.821894 -0.43828258 8.144459 0.8614606 9.685363 -6.463779 -5.0221376 -0.8634762 -5.8470106 1.3223755 5.498021 4.391086 6.1711965 -3.8423526 13.790011 -2.4719377 7.8931355 -3.8073673 -8.411823 1.8148432 -2.8633194 -9.667012 -1.3087639 0.32813257 1.3646114 -1.714753 6.92339 8.655642 4.1868587 6.0128646 6.789063 2.8775702 -6.6693583 -0.110487655 -4.478449 -0.2928005 -1.7238457 -3.0153916 -9.416948 -0.7286293 10.163145 6.1321745 0.68305796 -1.9370766 -1.4602749 2.4484432 -1.2761655 0.5071689 -1.0822346 -3.3988683 5.9624763 -3.4588308 -1.6706855 -1.7406601 6.3751583 2.68022 3.166846 -5.0622754 -4.5963664 0.6703612 4.324414 1.4329066 -0.4010554 3.263172 2.8220212 11.340627 -5.5125155 1.8625304 4.6919394 4.5566196 -1.1550012 0.7747208 -1.512362 1.1838549 -0.4184538 0.8507029 7.222328 4.4530544 2.7346752 -6.757211 -2.2814615 -6.547465 5.7349725 2.10818 -0.9308677 5.076727 7.7863727 -5.200592 4.621191 -8.639365 -1.7072247 4.2561855 -3.142946 2.8505058 1.8664086 5.3505254 10.882139 11.14947 3.0576746 -9.433283 -1.7115893 5.856471 -14.616306 5.8729925 11.661811 2.2627964 4.452227 12.052982 -6.7193084 -5.099125 2.4049933 7.6371055 -0.5375559 3.9287634 0.7127383 13.177727 -0.53597516 -7.0375767 1.5492907 0.9618926 6.5230207 13.654508 -15.750614 -4.888222 9.967731 -9.387267 2.550406 7.3832035 -2.4254584 -9.760676 2.1049328 -6.866129 4.3189635 7.0853233 9.131277 12.296977 -2.4659667 -9.34275 2.1970837 -5.460776 -8.464799 9.265329 -0.3048275 8.244268 9.680139 -4.4351153 5.175147 3.0621984 6.6231065 1.230665 0.38114792 -0.65535724 -2.7518756 13.26514 3.0765412 -13.651319 -11.730799 5.9443407 0.63367105 -6.946387 0.4367277 8.171157 4.0056987 -4.694179 1.5491537 3.9245536 9.599502 6.446394 10.513596 -3.8734024 -1.1579641 -5.005556 1.2606782 1.4310999 7.0476084 4.7860456 -0.07259971 -7.9483967 -5.3369317 3.9447186 4.4696727 1.2058853 -8.536671 1.2423837 0.32346168 2.9477172 1.6572045 -4.5893006 1.7155417 5.6177025 -8.510166 2.480829 -1.813288 -9.344549 -0.9708223 7.4526587 -4.772404 -1.9336513 0.91407484 -7.9631352 3.1271744 -19.261599 1.9961748 -0.768548 -0.64300454 -7.0475636 5.275166 -0.2314678 5.068865 -5.362956 -4.667284 -0.7993001 0.7755824 9.632459 0.80761737 -1.8480712 2.0271816 0.067227446 -5.203397 1.19006 -2.5141497 3.3879504 1.4089714 3.9096227 -1.8766434 -5.074855 7.448069 6.410462 1.4512231 -1.0475687 2.2417347 -1.2376273 -2.585107 6.9069247 -9.243854 -6.6061625 -7.4063 1.1342787 -6.891973 -1.8410908 -2.1764565 1.4613329 -0.6907988 -0.44918633 -6.4534016 7.2199492 -0.96577376 -5.4509606 -3.046824 2.7248042 6.7190533 3.792016 7.9223943 -1.9431207 -1.9626212 5.290293 -4.393946 -7.600601 -5.2571554 -5.1250696 -1.479507 9.259963 1.9858888 3.8734317 -0.30478832 7.9683347 4.7458477 9.355715 3.2322035 6.805191 0.10449655 3.2595584 -7.6958857 6.9454923 -1.6737974 5.797873 6.4673266	19-(4-hydroxyphenyl)nonadecanoate is a monocarboxylic acid anion that is the conjugate base of 19-(4-hydroxyphenyl)nonadecanoic acid; major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoic acid.
6327678	-0.025650281 1.3068211 -0.69266796 0.5608976 -1.0016648 -0.3285792 0.4410793 0.086031586 0.037610326 0.81859815 1.0421615 -0.9253226 0.5902573 0.3631124 0.51525855 -1.0037727 0.15944795 -0.88761866 -2.2971 1.6528056 -0.6429918 -0.7399613 -1.3517723 -0.13835005 -1.2237415 0.64245594 -1.02685 0.376258 0.38446337 -1.4832432 -0.6436399 -0.0415579 0.7937745 1.5951183 1.7945098 -0.014513344 -0.37261626 0.18680343 1.3359967 -0.140944 -0.7792681 0.02058547 0.15978177 -0.22850671 -1.0465326 0.6888429 0.63483214 -0.17376758 -0.91857964 -0.27742058 0.9701322 -0.44105577 0.4583708 0.46444297 0.84191585 0.7760103 -0.22079456 -0.2931803 -0.38221768 -0.64968264 0.41057625 -0.8210685 0.6114705 1.035114 -0.7755551 0.8364134 0.32111526 0.41871056 -0.7843904 0.327308 0.3737225 0.7786048 -1.6942873 -0.4268387 -0.4744453 0.029211037 -0.2769457 0.6485102 0.14939538 0.85030854 -0.22912405 -0.6503272 -0.34906563 1.3498384 -0.023782937 -0.4835964 0.56751823 0.096535474 1.0378543 -0.124001324 -0.51187843 -0.8154303 -0.14538111 -0.10840227 -0.10769072 0.13743606 1.2164866 -0.74293435 -0.021934554 0.07857015 1.2801499 -0.04350079 -0.719146 0.037333935 0.47842798 -0.4545102 0.8237713 1.1625079 0.09457563 0.76588416 -0.6475784 0.56745976 -0.04826852 0.03864734 0.4172488 0.37811634 -0.3862717 -0.565413 0.6956974 0.80314803 -0.014922231 -0.24017106 -1.3853996 0.24983796 -0.44930047 -0.35144365 0.5899888 0.7727103 -0.21978283 0.6204198 0.50417984 -0.4235177 -0.87057126 0.32744163 1.2664222 -0.09116128 0.75173694 -0.10883473 1.5671628 -0.10843393 0.29713613 0.7825006 0.47148818 0.37361437 1.4556359 -0.624833 -1.5805947 1.6896688 -0.45161372 0.17022818 0.74193347 -0.18035066 -1.2202742 0.31638336 -0.71459633 0.8390519 1.2836566 0.86507064 0.16202265 -0.51499337 0.1470626 -0.28432935 -0.9858362 0.87161696 0.38410252 -1.2837825 2.5080295 1.1166006 -0.374569 0.14705068 -0.041628778 0.12351355 0.65712327 0.011428773 0.55372614 0.07400657 1.1621073 0.32301828 0.28525943 0.40854174 -0.73090637 -0.5416251 -0.708767 -0.7467028 0.0053672045 0.5175804 -0.72033685 0.26569438 0.5044062 -0.25447512 1.1695564 1.3088894 0.3896889 -0.2743138 7.075071e-05 1.3503126 1.1376204 -0.2669784 0.83106273 -0.028981574 -0.07463886 -0.65686816 1.2311237 0.5392116 0.28774282 -0.5324446 -0.050293293 -0.4393856 0.13309416 0.6434031 0.2859074 1.3328084 0.44892544 0.16700605 1.3116977 0.26747465 -0.5394064 1.6199768 1.0045216 0.84248364 0.74340653 -1.5584369 0.20285504 0.61979765 -1.4655073 -0.54859 -0.4907838 -0.9848481 0.14342758 0.06323062 0.46140957 1.2044386 0.16147585 0.6099287 0.006105393 0.19464818 0.23567079 0.44857898 -0.021556616 -0.4505449 0.25884148 -0.85572326 -0.7109241 0.6402643 -0.66676027 -0.6074712 0.23887815 -0.4335264 -0.6546089 -0.21496211 0.45009232 0.11563834 1.1237133 1.6010988 0.8132365 0.7157463 -0.12883247 -0.94886774 -0.20261121 -0.21167904 -0.50239414 0.19493105 -0.84595436 0.3341323 0.45791578 -0.9149729 1.212742 0.16106555 1.2596061 0.13854912 -0.82629704 0.9637154 0.34660953 0.0944021 0.81106085 -0.5245409 0.55443573 0.26060057 0.22819002 -0.7630342 0.5298088 -0.83340615 -0.58373415 0.1266234 1.3289667 -1.0980781 -0.72790086 0.63420266 -0.18511201 0.40354428 0.76658434 -1.0017303 0.5454509 -0.7733816 0.737081 -0.7320145 0.10821164 0.7114077 0.7582756 -0.24590153	Phosphoramidous acid is a derivative of phosphorous acid in which one of the acidic hydroxy groups has been replaced by amino.
122198262	-1.0771797 5.468315 -1.2207723 -7.3794694 -5.0892825 -5.452554 -5.420234 3.0066748 -0.4962703 8.5772085 5.0579023 -4.503576 3.3911762 6.256099 4.3464274 -5.3563704 6.355895 0.11785084 -14.833908 -2.5023084 -0.0017847419 -9.68958 -6.3035297 -7.03882 -5.182432 0.051514834 2.7334876 15.254865 -3.7918704 -6.581396 -1.0992402 -2.5767207 2.798553 3.3476944 9.800366 5.2441926 -0.9786406 5.7297506 -0.6437796 -0.07654969 2.2958283 -2.6821141 2.595407 -6.9935923 -5.6304173 0.5509983 0.10778056 2.1731548 -2.0146804 7.27382 7.530595 -3.889017 8.713823 6.0081773 4.687918 -0.6542172 -4.496965 -1.0832796 -1.1716715 -5.398735 5.4378266 -7.591527 -0.7255795 9.56852 -3.3810358 2.6287498 3.1846094 0.38306662 4.835484 -1.0469304 2.6771917 4.082136 -9.077138 1.990679 -1.3555675 -0.5360596 -5.3224044 6.7041836 3.6014767 -1.6813176 -4.3729405 -1.1552641 -0.53424823 3.3321705 1.8483479 -0.85814387 5.2193284 -2.530353 9.245991 -2.8082857 -0.25278834 2.6759267 6.6092515 -0.062274247 -1.1359836 0.5736343 5.5219517 2.5419357 -0.1446089 -2.6432538 3.7265525 -2.5294936 -10.212107 -4.551454 0.6538581 3.8682444 1.0241201 -0.3819926 3.5571964 3.6388226 -3.432208 2.1651778 -6.516555 -3.3998063 2.8991475 -4.798869 -4.8304315 1.390368 5.871846 11.308212 7.4825892 0.89599204 1.804074 2.0287244 3.0379486 -14.081811 8.906958 8.019771 -2.5333571 9.119993 5.232287 1.2217708 -9.945956 5.9764686 13.607117 1.2335098 1.6022406 1.987849 17.197897 10.763979 -6.876522 0.58083254 -1.1006 5.975694 7.4812474 -18.856424 -4.7823 4.4013762 -12.815806 1.41596 -1.5863981 -0.90842456 -16.219723 5.8822613 3.0710697 -1.4782157 9.7877245 10.609711 13.174538 -6.269018 -11.297756 4.128837 -2.7368188 -8.637409 2.412265 -1.1109656 7.949232 6.9447913 -9.24275 0.32061476 3.642033 8.537621 1.5942547 0.6229249 -5.8075066 -3.812581 9.961349 8.614142 -4.208412 -2.514619 -2.2774055 -0.4973062 -10.27286 -1.3771431 5.972925 0.66698337 -4.964022 2.8935833 1.5252004 1.1209849 2.6994483 10.212469 3.2403157 -0.9751957 0.9153436 2.3162715 9.198868 -0.09921095 2.2430668 4.422183 -1.3266315 -2.7957857 4.0996237 8.174739 -0.7205638 -1.3148664 4.3965635 -4.3854966 4.2375717 3.0984619 -3.0524921 4.732247 0.2706887 -10.217506 3.075461 -2.3525078 0.21636088 1.3854622 7.5367455 -2.388274 0.5690094 3.334509 -5.670987 6.3254166 -10.195323 1.5785586 -2.1638613 2.7915483 1.3109175 0.5518023 1.8678823 2.058335 -0.31879818 -4.2907553 1.783529 -0.35511732 3.8136992 -3.7266786 -5.045649 -8.181935 -2.9547803 1.6488277 -3.9983718 -2.1161566 0.09630276 0.5257586 -0.40322015 0.11708693 -4.224435 3.9656944 4.462451 0.2517062 -1.8533162 2.5956712 2.392353 -2.0467858 4.7127223 -5.938387 -2.5739574 -1.2830893 -4.6675014 -9.394899 -2.814007 1.3865952 -0.3174505 3.178375 4.7312922 2.6492746 3.0066016 -2.5698297 -2.4168768 -1.235367 0.750385 5.1799827 4.475601 7.5850763 -0.22971214 2.4644868 3.6518087 0.68372375 -10.530948 6.094978 -5.0251164 0.42063177 7.2366347 -4.682958 -5.279767 -0.22068569 10.462287 7.8341184 5.411032 2.0544574 10.286552 3.5037553 -0.38890958 -9.414527 5.494341 1.4913738 3.8803208 4.7240453	Yanuthone H is a class I yanuthone that is 22-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has a role as an Aspergillus metabolite. It is a class I yanuthone and a triol. It derives from a 22-deacetylyanuthone A.
1549103	-0.6945967 2.4317954 -0.41666734 -1.7273071 0.38868153 -4.159127 -4.011841 1.7760738 -1.6209745 1.055995 3.1822982 -2.7196045 3.0329533 2.1760786 1.8367703 -0.5866114 0.68991756 1.527453 -5.155291 2.6370256 -2.2837422 -1.1714662 -0.268878 -3.9235413 -2.2005792 0.27264574 0.95643634 4.355746 -2.5447588 -2.5149753 -0.6079588 -0.4971168 1.5073718 1.672731 2.470597 2.1335394 2.573027 1.1889143 1.367497 0.9557094 -0.7841741 0.04450163 -0.4761151 -0.8527042 -1.5770463 0.32261473 1.6631886 -0.9835388 -0.3755713 -0.25617534 2.1597211 0.1989239 0.81269705 1.0601232 -0.45187688 -1.0509957 -1.1772423 -0.13086596 -1.0816991 -1.2921057 -0.95843506 -0.45880976 0.7937838 1.9916844 -1.6199074 0.94615495 -0.3770906 0.7154186 1.3940631 -1.7964191 1.0759453 2.0041583 -2.4704597 -1.5348588 -1.7859854 -0.030756295 -4.33558 1.8091582 2.5820093 4.1365952 0.57852364 -0.30397525 0.95582217 2.4130194 -0.7980511 -0.54459083 -0.65744734 -0.4555651 2.1506097 -0.8622732 -1.7411766 -1.0897343 0.60004836 0.5797284 -0.535182 -0.09341297 -0.74386483 -0.37550652 -3.3383539 -0.8556633 -0.09017036 -0.8762177 -2.0581536 -1.7686603 0.71972597 -0.09552243 0.656113 -1.3769664 0.06111519 1.1599268 0.1072667 -2.4501688 -2.4573061 -2.752087 2.5032654 -1.850778 0.97741437 3.385404 2.4331899 3.381019 2.3058283 -1.271148 -1.3304869 -0.8269907 3.1091726 -3.1911073 4.079184 2.8237374 0.35053864 1.058125 1.8063773 -0.5306103 -4.1773376 0.8399614 4.0542917 1.5176597 0.3483598 -3.5030954 4.440265 4.2425833 0.53812325 0.5119635 1.0868535 2.5234716 3.5219414 -5.7540474 -1.4577093 1.6491305 -3.1792183 0.27218747 1.2327182 0.23443533 -5.0069294 -0.2706623 1.0106827 -0.9710071 1.672601 0.46647716 2.732937 -3.173734 -1.4636192 2.2399602 -0.7729177 -1.6204053 1.8968493 -3.4099483 3.299285 2.2922008 -0.8174527 -0.8107853 -1.6358815 1.0661978 2.3132734 -0.25937933 0.55026376 -0.5738668 2.0069227 0.55492485 -0.5341657 -0.47184628 2.6554873 -2.3477287 -2.7108333 -1.3369232 3.6590142 -1.397248 -3.5436857 0.8822939 -1.3445067 -0.15500405 6.595038 2.0379474 0.7695818 -0.9323967 -0.64164865 0.7939002 2.8267183 -1.6586474 0.5536199 -1.1469882 1.7605629 -2.4637609 1.5439743 0.8826158 -1.617853 1.3931364 1.7391957 -1.193426 3.8780832 1.5548104 0.51965207 3.373664 2.7323842 0.6643028 3.9213216 0.04064274 -0.60517406 -0.23936802 -0.17042616 -0.5956945 0.90613186 -1.3519069 -4.1117144 -0.17561501 -2.8574114 1.0191708 0.17264354 -0.71953046 0.81329465 -0.7349856 -1.1646297 2.8682349 0.3731426 -1.4253166 -0.01793158 -0.4330903 -0.08459443 -0.3847923 -0.6365104 -0.44917464 0.048934773 -2.1508942 -2.101995 -0.21136196 1.3107529 -0.4780387 0.6834707 0.9240702 -1.6287796 0.9519806 2.4407074 1.8862038 -0.035458647 0.3215014 -2.0123968 -0.008579493 3.229361 -3.3056579 -0.10542705 -2.1731815 -0.4183102 -1.8500893 -2.6477342 0.07343562 -3.057511 0.67811006 1.9608939 0.06507511 1.1161244 0.08346091 -0.49424416 -0.18740858 1.0443316 3.7983267 1.8154023 -1.0285232 1.3465358 1.2465757 -1.2265935 -1.4173676 -2.3088198 0.18736492 -1.0505322 1.9319034 1.2883434 -1.6374584 0.8868215 -0.5880208 0.75029004 -0.08359275 2.3586242 0.17824776 0.5656444 -0.99842227 -0.49475765 -0.81141573 0.18797915 0.1082485 2.0487044 1.2725337	Cis-urocanic acid is a urocanic acid in which the double bond of the carboxyethene moiety has Z configuration. It is a conjugate acid of a cis-urocanate.
1745	-2.1979504 1.713973 0.3768847 -1.1885034 1.5355767 -2.4235094 -3.130253 1.2567179 -0.25620356 0.4307938 0.35231274 -1.6077567 1.470875 3.0684438 1.4235587 -0.142923 -0.4005816 1.1899769 -3.976144 1.8845048 -2.198998 -0.47716388 -1.3159832 -1.9421363 -1.1815561 0.8198547 -0.80157197 2.0085218 -1.6623775 -1.1234425 0.34030372 -0.60453254 1.3421959 0.33873808 0.8218493 1.060099 1.2256249 1.2885308 0.65281796 0.18295635 -1.0933769 -1.1983063 -0.25133032 -0.2983315 -1.5388374 -0.47335353 1.7832586 0.12575461 0.12213451 1.3227789 1.0988915 -0.42152718 2.020474 0.45769253 -0.11968039 -1.2071227 -0.17175552 -0.9889827 -2.242845 -1.0829561 -1.6824828 -1.3271922 1.2849228 1.1407862 -0.75557625 0.20426361 -1.1542907 0.0662656 -0.36018366 -0.4710013 -0.66880053 1.838314 -0.5932889 -1.3043268 -1.0160393 1.0322602 -2.0010686 0.5754143 0.93531257 2.0515628 1.3257422 0.6693508 1.3907737 0.8511334 -0.5520967 0.5233635 3.5327518 -0.11591838 1.9575233 -0.50839674 -1.9807442 -0.48386228 -0.34569907 -0.8692792 -0.057140693 0.2603557 -0.741055 1.8032876 -2.218001 -0.8130203 -0.7225974 0.17697015 -1.6275482 -1.3637697 1.0342281 -1.039502 1.5492709 -0.47465664 0.04482083 1.1087463 -0.009259164 -2.2441945 -0.26759446 -1.5324274 2.42787 -1.8231838 1.8755373 1.1618687 2.1672165 1.9796369 1.3171297 0.09598642 -3.445142 0.22178718 1.9472384 -2.0298297 2.6593316 1.5944076 1.9158027 1.2643613 2.2042415 0.58337367 -2.5902977 0.60188484 3.9687543 2.0110023 0.72929376 -2.6012363 4.102388 3.636508 -0.8193408 0.27575278 1.4900349 2.371121 3.117732 -3.856184 -0.0051591992 1.20078 -4.0527124 1.3143637 2.2206883 0.99734443 -4.9850335 -0.89541984 -0.28625238 -0.47762942 3.1034148 0.5821866 1.9893165 -2.4378202 -0.18434887 1.7896352 -2.1579363 -1.6994854 1.3014743 -3.4282959 2.833934 0.1406984 -0.22057141 -0.15319139 -1.2968137 -0.65547013 2.5795825 -1.5504421 0.7453101 -1.4866219 0.91005796 0.9308944 -0.26632378 -0.8232217 1.2659161 -1.0122644 -0.9288682 -0.9668257 3.6533866 -2.1270964 -1.4111797 1.2892369 -0.5130558 0.10037339 5.901092 1.6924605 -0.6456305 -0.5000437 -1.6802834 -0.008364249 -0.036884412 -1.3227725 -0.27901056 -1.6409459 2.0639377 -3.325027 1.9715033 0.8533562 -1.102115 1.9059842 0.75363755 0.649653 2.991197 3.209696 1.1216854 2.676025 1.3345995 1.1751348 1.8224009 0.7005849 -0.91499925 2.2867875 -0.18816823 -0.77940506 0.72417265 -3.3611555 -2.0649905 -0.32351205 -2.3604205 -1.0586002 0.8283499 -1.5277916 0.735968 -1.9883472 -1.9985304 1.5760916 0.31614888 -0.99138993 0.78713536 0.5034678 0.35051683 0.6737498 0.90723264 0.83487874 0.5294801 -1.8863184 -2.009289 -0.37889278 2.0193686 -0.84044546 1.2922939 0.9129609 -0.5597355 0.7566149 1.5920266 1.2811791 0.35401544 0.426612 -1.5940537 0.42614916 1.5901189 -4.0875673 -0.30896127 -0.7844 -1.3472099 -0.812199 -1.2453793 0.79385775 -1.5728517 -0.61352736 0.22316965 0.37035602 1.0750765 0.5694821 -0.23519841 0.9449065 0.14068973 2.5286558 3.537393 -1.7247788 1.8637836 0.39789885 -0.82938063 -0.8919865 -0.0099957585 -1.7460518 -1.7434025 1.4358965 2.4457214 -2.8441617 0.16317274 -0.2694141 0.81413525 -1.1139464 2.0460837 0.8423278 1.4189482 -0.6857273 -0.017742082 -0.89991707 0.061099693 -0.12350522 1.3537962 0.82775354	Imidazole-4-methanol is a member of the class of imidazoles that is 1H-imidazole substituted by a hydroxymethyl group at position 4. It is a primary alcohol and a member of imidazoles.
40469168	-2.6365874 6.7946754 0.4045091 -2.7620392 -0.9107912 -16.389769 -5.7270713 3.3671708 3.9439468 2.900987 6.6530347 -8.822927 -4.4558363 11.690902 7.5751452 -3.0491087 6.294493 -2.7054195 -18.886456 8.701827 -7.0649805 -9.53092 -3.2241993 -7.4916573 -1.2528802 0.5834491 -0.75520444 8.642589 -1.8559227 -4.767338 -1.726023 -1.7938902 5.8705516 6.396312 7.0958962 4.543108 0.3905765 4.8254657 3.2444694 0.56381917 -6.1655746 2.6992135 -1.850085 -6.059759 0.81702125 -1.4524345 7.900858 -2.7582684 0.0044841617 12.567268 10.08676 -1.1086385 6.207621 4.388614 4.126686 2.1373298 -6.7328515 -2.3465302 -6.1608706 -0.55385625 -0.5388209 -4.814924 -2.327987 2.0358882 -2.8486576 1.4966661 1.7695035 4.326124 -1.81633 1.2789749 3.5657198 1.3205371 -5.006372 1.8574729 -3.364087 -6.5878916 -13.209979 13.477757 6.21649 8.398242 -2.2334905 -9.1756 -0.9736195 1.4106956 1.516125 -2.1123412 2.4527798 -0.8389647 10.009088 -4.3677273 -1.8029994 -8.237344 -2.211367 1.3303227 0.84142846 -1.0893606 3.6372714 1.5088375 -5.1348314 -1.894679 1.6299505 -8.154856 -11.352898 -2.3568082 8.2889185 2.8965547 -0.68099624 -4.5933123 2.8818266 -0.8434528 -6.8573036 0.26879853 -0.6254164 -1.4287169 13.127981 -7.4200697 -0.25320435 0.21223554 7.17597 9.64324 8.043884 0.33815238 -8.992632 -5.7947135 9.844629 -13.04447 10.254676 8.314293 -9.238335 3.364992 3.066384 2.7623553 -11.203149 6.590746 17.594543 7.71617 0.4906563 -6.8079123 7.479478 12.121971 -5.0437512 -3.5337305 0.37535146 8.260481 18.833487 -7.7522473 -3.1258647 5.7173815 -9.409543 0.56260675 13.286229 -3.1115632 -17.20601 2.2514358 -4.121143 4.391379 11.391013 2.6411345 5.903779 -10.200669 -9.519836 1.9044667 -4.7767606 -3.7763581 11.327077 -5.637362 21.7758 7.151756 -6.367153 -4.5728674 2.2196214 4.839347 9.199665 -3.055668 1.843472 -0.669242 8.614533 4.652587 -5.231895 2.0938172 2.0255408 -1.0812588 -12.979594 -2.9199765 3.5820007 -3.705264 -5.779829 0.8854834 0.012227476 0.8702034 9.147524 0.6577203 1.3461115 2.8959918 -8.2656 1.0835371 4.861286 -0.5488305 -1.9569384 -1.9288704 1.0151443 -9.307519 3.9236999 9.362114 0.9050941 -0.32826638 -0.52804476 -1.1148816 5.253678 5.9813876 -2.0074806 5.625011 -2.9512033 -0.09685359 3.5080154 4.0653944 -2.7219048 4.1522293 0.009388894 -5.819208 1.1069927 -10.004043 -6.0115967 0.16897224 -7.035628 -4.9263377 5.5133724 -2.8084512 3.5327256 -4.163522 3.3848026 10.78482 3.6553342 -0.54849625 -4.9729247 -0.51373845 2.0674708 0.051874474 -3.9907637 -4.1348953 -0.78907436 -8.457528 -7.6205373 -0.43983877 4.7704177 -2.16352 5.1965537 -2.1477723 -4.6516423 0.88196677 2.9208639 7.445459 1.6433152 2.126274 -1.1954024 3.6481006 4.3526382 -11.367742 -0.15371954 -5.376526 -2.9573903 -6.151814 -3.6136262 5.0653424 -7.523135 -1.634769 -0.0011107326 2.390455 4.63486 5.499585 4.877185 -1.8457155 2.101409 12.438396 15.338161 3.0678241 5.2401567 2.662287 2.6244462 0.32536978 -8.065125 -8.787527 -4.969278 5.7172723 8.71674 -7.1563306 1.49725 -2.6577606 11.3467 2.7682693 3.3780942 -0.96368307 12.963345 -3.0346332 3.9219646 -9.251603 0.63476574 -3.8078291 5.4809184 4.896413	Baicalin(1-) is the carbohydrate acid derivative anion that is the conjugate base of baicalin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a baicalin.
254630	-2.6461105 3.6205559 -2.0196366 -2.9002118 -0.90382653 -5.0749316 -6.021747 1.0479902 -1.9292656 0.8709104 7.670727 -8.621814 1.3997394 13.458898 5.508522 -2.8315127 4.3173547 0.46945956 -10.546194 4.561816 -1.7411814 -4.7893558 0.5007878 -4.9573917 -0.86580396 -0.81593114 -2.6971917 9.878873 -2.6532507 -4.542163 1.4253656 0.0066078417 2.8333197 4.55002 0.82318234 5.367243 -0.08642532 2.0733647 -0.09808586 -2.9078743 -0.36616534 4.778079 2.4793417 -8.954685 1.1193649 -6.389653 6.7721004 -4.8611765 2.7597606 3.9105456 6.8368073 -2.6842537 3.8385444 4.0058293 -1.6803988 2.476018 -3.6656213 -4.767783 -4.080495 -0.8041529 -1.0610192 -1.5977112 -5.0648775 4.0146747 -0.5646217 -1.3245392 1.3231529 1.6426694 -1.6151586 3.3226714 0.45025924 -0.07321141 -2.3744373 1.0127692 -0.8149509 -2.440394 -6.102295 10.036218 7.064895 7.9744086 1.841316 -3.3761597 0.9389122 1.1030154 0.42423117 -1.8548967 -0.3481944 -5.474988 10.309776 -3.949951 -2.390549 -6.172924 0.6860778 -0.79153585 3.0228798 3.059939 2.1468031 2.1850111 -3.9013143 -0.2757835 -2.3280818 -9.016641 -5.7028747 -2.170159 4.0688686 4.768688 -0.028823603 -8.9576645 1.7298987 3.4773288 -4.5256915 -2.3593242 -5.639499 -3.9165108 6.968238 -2.8873918 3.1002772 -0.8792055 1.7427913 5.486666 2.726562 0.29540372 -2.4231408 -0.05155942 8.5517645 -9.336815 6.4602876 3.821867 -2.4126995 3.0067725 3.827858 0.46218586 -7.416367 0.48891795 7.627101 5.911172 -2.2771869 -0.9220016 3.1639183 7.412609 -3.9069066 -0.38428983 -3.6260335 2.260972 9.1052685 -8.698542 -2.981445 0.13231151 -5.413665 1.059754 6.4468236 -5.382096 -13.791569 3.2222533 -1.1503525 0.4789695 3.3124087 0.9198116 1.7962229 -8.793496 -1.8699901 0.91731554 -1.9482011 -3.3279464 6.536678 -0.8328877 9.68025 6.5349407 -4.258577 -3.7903855 2.0139716 3.205964 4.207018 -1.0919651 1.5996574 -4.5176907 3.4326885 1.89535 -4.613841 1.7746553 4.5569267 0.6822739 -7.5076094 -3.7434745 3.056992 -0.9605913 -10.0840845 5.1296263 -0.45768547 0.9858352 4.894218 -2.2238867 0.48041606 -2.6322863 -2.8061795 -4.2081485 4.138993 -2.99048 0.046280026 -0.20303863 1.9861221 -6.7493935 1.3997809 3.4355087 0.4416515 1.8332677 -0.8308524 -2.1924047 6.177796 2.196387 -2.7245188 7.0376163 1.3524977 -1.2127812 5.0395 1.2644085 -1.0711997 5.2541127 -0.038767964 -1.98704 4.4940906 -10.237438 -7.01957 -2.673634 -6.1048636 -1.0692757 8.707603 -2.6450248 2.7560437 -3.1242185 3.4962547 11.107626 2.6945505 -6.389278 -1.3244729 -0.2879334 -2.0686457 -0.29848313 -0.8054472 -3.7359164 -0.48570505 -3.2670257 -4.416817 0.2933092 -2.0851095 -3.9534855 4.494847 -0.15110666 -4.547825 -0.3004573 -0.7268389 5.3275313 4.8814416 -1.5926483 -3.3601189 0.70204014 3.2868261 -3.0236454 0.7315658 -7.014084 -2.8689268 -4.088923 -6.496832 4.6161256 -6.697493 -0.3404005 -1.8623447 1.1634262 -0.7764358 3.0647054 2.6848085 -3.8481865 0.69357526 9.520011 9.736219 -4.539439 4.227368 7.37667 2.4248908 -1.5306556 -11.018676 -7.527107 -6.649055 8.710841 4.2077694 -2.7716284 2.4733586 0.2760773 7.7972813 0.45229882 1.5746815 2.6497352 9.743792 -2.5849063 1.4115831 -6.2136035 1.2721751 0.025507227 0.9261043 7.4871426	4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan is a methoxyisoflavan that is isoflavan carrying a double bond across positions 3 and 4, methoxy groups at positions 7 and 4' and methyl groups at positions 2, 2 and 4 respectively. It derives from a hydride of an isoflavan.
132282124	5.912632 22.034878 4.6748943 -6.4759135 7.004893 -28.976229 -2.7420566 15.127532 9.66127 14.340261 13.763459 -14.091167 -4.667442 12.072405 7.0775037 -6.8194294 10.305408 -2.4933696 -41.28323 17.753172 -21.719088 -23.612299 -22.391823 -17.808876 -19.674242 8.16662 4.2588224 20.978643 -6.699447 -15.337553 0.6998284 -0.40264332 4.5674176 18.604162 25.247616 7.8863983 2.1582308 23.124748 -0.9684457 2.3629458 -16.86968 1.9169375 -4.168651 -7.4548073 -20.033152 -1.0055054 7.4358363 1.4236686 -1.7541856 16.432596 21.943249 -2.6727953 15.268706 10.077152 22.557985 -4.545316 1.5307835 2.4524598 -9.012992 -13.145571 5.041312 -14.235131 11.581717 20.268713 -6.373082 -2.4628778 6.6169653 3.1770272 5.875159 0.9081758 0.42717838 9.776899 -24.731142 11.772642 -0.007765354 0.7352953 -23.208242 13.930907 5.4815655 8.084788 -13.105982 -11.988724 -1.2273767 10.041243 3.9184625 -4.3626328 14.839792 6.668925 19.941307 -12.38678 -5.0597258 -1.2384845 8.1987295 4.1337137 -7.1050835 -1.8004402 16.617207 -3.1559901 7.121681 1.6687546 13.396404 8.506356 -15.330383 -2.8965354 2.4450314 0.23691075 0.24620615 -1.1896193 7.1697326 25.07472 -20.907728 -2.8536067 -10.319688 -2.572825 18.8476 -6.318485 -3.8653288 3.5896513 16.352476 15.471401 19.928452 0.17637709 -29.554077 -1.970709 13.1781025 -29.379517 33.72755 16.882769 -8.648398 23.334082 13.4933 1.0883759 -23.070911 24.616741 33.62964 2.0753744 10.177542 0.6697545 31.577044 21.401394 -4.5672116 -5.1526036 4.5778627 18.035398 33.528736 -25.062145 -10.645969 32.792038 -28.964157 5.450601 19.606104 2.3735874 -26.341618 4.7554073 -9.30601 8.275348 26.433918 24.759893 30.61045 -14.534255 -21.299437 1.018998 -25.901096 -10.005187 9.494896 -11.40334 38.623333 15.776019 -19.61327 -1.8844699 10.254455 15.839905 13.827501 -7.349095 0.3182835 -6.773445 29.763235 13.5657835 -4.3767047 -4.9760356 -0.79163665 -2.239711 -10.861974 -1.1545807 16.804882 1.317737 -1.5375955 -7.100668 3.5317042 -1.1948307 18.414066 14.919445 4.295973 -4.4126368 -4.372022 10.0335655 3.0751529 -2.0452874 -1.1536484 -0.5065484 -8.553504 -10.36985 15.1870985 20.779364 5.1350036 2.2424986 1.0811259 -3.8080401 10.59778 15.502355 5.474019 3.3912635 -2.6690588 0.56680995 -0.16011086 15.626708 -6.301575 8.20996 13.422951 -3.3330016 -4.323559 -8.904482 -8.709523 11.154289 -19.298372 -12.981122 -9.723634 2.959777 2.7507236 -1.1112634 0.4215129 12.751511 -6.484096 -5.179084 -2.3992918 2.688119 22.797668 -3.3354576 -7.7906933 -7.772711 4.812525 -0.6165383 -2.0205948 -5.0444508 15.13878 -1.6151748 2.2411551 -10.657598 -4.1725597 -2.656348 16.35773 8.808241 3.5902636 2.7604125 -0.46349546 10.521974 5.876915 -26.015976 -7.9430265 -1.9383049 -6.579661 -11.138522 -4.737952 -3.23558 7.7137794 -5.8370905 10.641635 2.2444117 12.068898 -7.201426 -1.1701618 6.138126 13.72689 -3.395776 26.853046 10.691313 -4.4948244 -16.740292 1.3616914 3.395506 1.3176049 -8.417413 -6.9113116 0.49796796 14.726727 -13.880344 -2.61866 -8.340725 13.899066 -4.172873 14.654289 -7.146779 21.734959 -6.2908044 3.7936199 -23.072868 -2.0868425 6.9277644 8.943129 9.599139	Oscr#12-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#12. It is a conjugate acid of an oscr#12-CoA(4-).
92145	5.5399494 5.193293 -3.5007665 -1.4529555 -4.712383 -5.990085 -6.3509364 -1.7735033 2.695713 7.9868765 7.9033303 -5.075329 -0.4442952 11.216973 2.840251 0.8194156 10.475775 -2.0620668 -8.381717 6.1840453 -5.3886337 -8.129906 -8.728001 0.14587861 -8.259297 0.2800657 -0.73609686 15.145104 0.19138047 -5.4234657 0.9115222 1.9621849 -1.3409607 4.792301 9.567538 0.026839077 -1.1212183 4.075138 -2.2936816 -0.028357618 -4.8036895 4.3669243 10.817005 -2.4417167 0.36004972 -4.1813617 3.2334776 -3.0698776 -2.3410356 4.884823 5.8617973 -4.791389 4.222103 -0.7856549 2.5789554 6.3173914 -0.27166784 4.750894 -2.4112542 0.7558027 5.2182503 -5.2160378 -4.081359 8.05566 -4.192418 -0.36895275 2.916467 3.463318 3.0374014 -2.516143 -4.08836 2.0456321 -4.4259777 -0.68476814 5.298688 -5.626033 -3.7110932 9.843026 4.724857 5.0863976 -3.590787 -2.7301087 -1.0963376 8.021447 2.3267822 -7.396543 3.9597638 -4.16229 13.355326 -5.8987336 3.9794087 -2.0973902 -3.7250404 2.9381747 -3.6311 5.191117 -0.4804218 0.15773001 -3.4289577 -2.4005542 -0.14094391 -10.913701 -8.673344 0.07159229 5.0971084 3.4861574 -6.521713 -10.665137 -5.9279437 8.275056 -8.636979 2.2193606 4.3461623 -0.23828678 7.284312 -4.6151857 -0.7161866 -0.7473661 4.969581 6.638509 1.8357033 2.907433 -2.800161 -3.8362174 7.716877 -10.704688 9.796614 4.7287965 -3.3260565 9.642078 3.9397416 2.4640884 -9.507277 1.9564307 7.9687076 4.144466 5.801044 4.325783 8.032438 8.310178 -5.4215574 0.5212968 -0.47370312 5.190187 0.030338556 -5.007281 -5.279282 4.6935472 -3.5070696 -0.55874527 -3.9198651 -2.1532466 -6.2601542 1.62724 4.584335 -1.8528106 5.192354 3.7326531 5.9006734 -3.8315132 -6.27542 2.9526782 -7.283223 -4.198038 -10.488837 -2.9295943 7.8086534 2.0039759 -5.9252906 -1.9348204 0.21257229 3.9697266 1.27633 2.841527 -2.473273 -3.569577 -0.91985905 8.025933 -2.0009437 3.5766284 -1.7791076 6.2646565 -8.935717 -1.3799739 4.523475 -0.3978226 -3.762227 1.4973314 1.4424019 2.3323286 8.077565 5.955618 6.5317893 -5.929145 2.2767022 0.6483223 7.8467975 -0.54202634 1.0912828 3.0541477 2.5657456 -1.0703646 5.3104777 6.523663 4.894579 7.1423697 3.7868118 -0.06400494 1.6685429 6.1193085 -0.94682986 -1.5030255 -3.8389223 -5.6530657 3.058737 2.8315215 0.6625284 -4.9543004 -1.3700875 2.9473581 5.7849307 -5.199612 -4.609566 0.6619582 1.7631519 -6.097381 -1.3226565 1.0675993 0.66686046 4.316207 -0.29918337 -0.446782 5.2643094 -2.5137367 1.8797078 4.4002466 3.1981697 0.45183665 -0.7997743 -7.8487062 -5.760783 -1.4734925 -4.452291 2.5776615 -6.343327 -2.5758348 1.044692 5.414446 -2.2276895 -4.8839993 2.0963855 1.1938063 -2.0324614 1.666837 -1.2463526 6.832852 4.31936 -2.844156 3.1213524 1.4477344 -6.530472 2.050312 -4.5529137 -0.21269196 -7.1625104 -4.8057594 -0.049310073 -1.8977911 4.541169 -0.74793 -1.7618244 -1.2964107 -3.6866288 8.5863285 6.7691636 -2.800128 -2.4710424 -2.378843 -2.0238109 -7.4627337 -10.130431 -4.5698757 0.37689295 2.260491 -0.30107135 -7.250255 -9.501609 -1.7461916 7.9001255 3.5930474 1.6974612 -1.2573419 10.814519 0.8303637 -2.62642 -9.775866 1.9840325 -3.3528244 0.09588339 4.966044	Testosterone acetate is an androstanoid that is the acetate derivative of testosterone. It has a role as a human metabolite. It is a sterol ester, an androstanoid and a 3-oxo-Delta(4) steroid. It derives from a testosterone.
10428459	-6.123153 1.6997232 -0.10877311 -1.4628439 -1.2594899 -8.221228 -8.614978 -1.0477016 0.21678443 0.86439127 11.508304 -11.626206 0.5399939 17.91095 9.561149 -1.0639068 5.694353 0.53401506 -15.064076 8.685292 -2.5731232 -3.9129322 3.0479162 -6.3541102 -0.75737804 -0.5398514 -3.9208307 10.731193 -2.9163167 -2.6574776 2.953656 -1.3433938 5.738138 6.128581 0.7879177 5.36733 -0.7206569 3.0049117 2.7266028 -3.4586256 -0.23350814 3.6990147 -4.200241 -10.056222 6.3116527 -7.764892 9.459532 -7.9066844 4.554556 7.3888917 8.0208 -4.1149235 4.0321155 5.177255 -0.09326574 2.9158401 -5.9913216 -4.92817 -5.318258 -2.5013041 -5.429326 -3.5356247 -5.414929 4.939144 0.81151414 -5.182358 2.1486168 1.5766524 0.55046344 5.4764876 3.8862686 -1.7666858 -0.9040804 2.4775202 -3.2650595 -3.6199825 -10.8494625 14.4599905 9.215976 10.2960825 -0.79190046 -5.9945617 -0.34798914 0.68219686 3.18539 -1.4859004 -3.7668715 -5.229557 13.9393015 -4.4744897 -3.703519 -6.2090063 1.4082224 -0.80552316 5.1648984 1.7465501 3.0454884 0.8469627 -0.9736115 -0.40798318 -1.2137126 -9.71887 -7.6403255 -2.9709542 3.681181 4.315942 0.98700655 -10.090063 3.269639 1.7115663 -5.021519 -2.1353312 -5.2319646 -0.33209968 9.002105 -2.7130575 0.90441906 -1.0265293 3.0167294 5.0107594 7.044949 0.35417598 -3.430111 -1.8092747 9.278712 -10.51354 7.905518 5.539756 -7.6949425 2.6696851 2.9247727 1.471262 -9.906382 1.8718562 12.271539 7.286338 -1.6669672 -2.0538845 3.7542024 10.1968 -6.2943206 -3.2927372 -4.430232 4.0152035 11.4021635 -8.513411 -1.7014343 -0.3254103 -5.6299844 2.0795252 9.191289 -2.7647412 -16.273018 4.2810245 -3.7734818 5.3766327 7.256846 0.20215918 2.0876365 -9.406572 -6.229707 0.4928854 -2.7402809 -2.5306928 14.080432 -4.942957 10.713819 8.125475 -4.157957 -3.738939 3.1413844 3.5285847 5.6880803 -2.6428962 3.9470496 -1.9905027 5.5455265 4.03015 -5.333362 2.333451 4.670562 -1.083193 -8.4532 -4.544121 4.948615 -3.8462975 -8.12489 5.4790382 1.1254644 2.472576 2.0971296 -3.1713371 2.1731844 -0.045354456 -6.29804 -1.3016114 2.9708152 -5.0124874 -0.5064014 -1.5011615 3.33994 -5.647023 2.8853512 3.8597307 -0.7826359 0.1572665 -3.3881211 -1.3864338 4.091016 3.3064876 -3.9795952 6.1185884 0.38866246 -0.91615754 4.9168706 1.8518385 -0.488557 8.401446 -0.48494923 -2.5163326 4.8196177 -9.943661 -6.3820934 -1.7958617 -6.688161 -2.6108654 10.037811 -3.7790854 1.7368308 -6.5178537 4.3572497 12.6005335 1.6024797 -5.170421 -2.9733248 0.65594244 -2.3614028 1.5812129 -0.80077803 -2.167136 0.64566433 -6.272361 -4.895183 -1.3540456 1.5817981 -1.9810916 5.5277505 -0.9973712 -3.5789442 0.76973045 -0.80917066 5.6660943 8.465293 -0.38123786 -4.3926306 -1.1453667 1.0601287 -5.905449 2.024756 -7.6366973 -1.416553 -6.7440004 -5.9703875 6.2477565 -7.3824334 0.10402167 -3.8095598 1.2990019 -0.37760442 6.128345 3.8351774 -6.2978187 1.0076445 11.107372 11.829543 -3.5268722 5.7380943 6.0237193 4.4887247 -1.728592 -11.907879 -7.6218357 -9.569086 8.693616 8.519974 -4.2947426 5.632451 -0.18854511 8.218542 0.15080649 0.38521555 1.6786175 9.420038 -4.594352 4.210857 -3.5887358 -0.8852299 -2.6540368 2.4100134 7.912506	5-hydroxy-7,2',4',5'-tetramethoxyflavone is a monohydroxyflavone that is flavone with a hydroxy substituent at position 5 and methoxy groups at positions 7, 2', 4' and 5'. Isolated from Calliandra californica, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a monohydroxyflavone and a tetramethoxyflavone.
9839333	0.8884983 6.0348754 -2.2953389 -3.2640753 -0.09535974 -8.895605 -5.487313 2.289736 -3.8093386 1.5139709 3.843943 -6.205361 0.40402105 3.532198 0.7995963 -1.2848895 3.5888112 2.4549003 -6.645937 6.5765853 -5.64548 -1.2326882 -4.2527547 -6.0145745 -1.2968987 0.13220766 0.5088168 6.835023 -3.7575202 -3.3395815 -1.0896101 -0.13880858 2.642241 3.1371255 2.920201 1.7531658 1.9202764 2.4981816 0.22165735 3.3143158 -3.5183558 0.9737706 2.9888191 -0.28656638 -4.1718683 -0.8381205 3.611392 -1.2774379 -1.820056 2.3150017 4.394369 1.0991937 0.5166255 1.731943 -0.8785105 -0.9509884 -1.0074412 -2.4853563 -4.525388 -1.4076062 -1.1216091 -1.6346653 1.5504298 3.8277507 -4.519682 3.6572807 -1.8506808 1.6484649 0.0023519248 2.1074333 -0.35661834 5.028282 -3.578378 -1.5084968 -1.306533 -1.609161 -3.6274831 4.6513677 3.5832937 8.807083 -2.3639 -3.2309036 -0.16871259 4.9242096 0.8633716 -3.9569662 2.758565 -0.6585461 6.4221315 -1.9945309 -0.43051314 -2.1910563 -2.9462495 3.4926636 -1.6572922 2.8475924 -2.461681 -0.65083027 -7.180524 -0.6295192 -0.69976825 -2.8738568 -6.6031065 -3.0665793 3.6829612 -1.0333569 -0.47051746 -5.0167646 -1.8336145 3.9013834 -0.54229426 -4.991141 -3.0967484 0.9311321 6.578951 -5.993493 4.5245485 2.9620247 3.9414914 6.8131404 0.49964494 -0.41990337 -5.9602695 0.5378487 6.457639 -6.568948 7.1961913 6.081644 1.3808957 2.5555599 8.007983 0.89224136 -8.935449 5.334838 8.601382 1.3485644 -0.6099581 -3.292591 5.0775213 5.3327456 -2.450717 -0.7113826 2.5880013 5.616935 9.290335 -6.317431 -2.7410452 4.8033915 -5.6394773 3.4332137 5.167521 -1.3079803 -8.374035 0.19130555 -1.1605852 0.1549599 5.585147 1.5685258 3.52 -5.553823 -4.813379 0.05147423 -5.3824058 -5.490269 0.5578422 -7.975598 11.564649 3.6652846 -2.268222 -2.7226708 -4.681293 -0.06796977 5.4824896 -1.3700624 1.559966 -2.7268274 4.300681 3.9808607 -6.6372037 -4.4271965 8.465716 -0.7714982 -4.956939 -0.22818916 6.6278553 0.07014515 -4.5247793 1.5547618 -0.3705684 2.2592883 9.926085 1.3651847 2.4455366 -4.220334 -6.23822 1.2477814 3.047121 -0.20427889 -0.4121899 -1.5639184 1.1541526 -7.621993 2.65669 1.9670672 0.9481907 2.4626384 4.0604286 0.66184723 4.6083484 6.190266 1.2122838 4.013822 -0.21242714 0.64094085 5.969387 2.0066366 -3.8258054 -1.2434093 -0.88784707 -1.3181088 2.80776 -4.0903273 -4.4229703 -2.4869998 -7.548314 -0.82281214 -0.3825978 -1.9781723 -1.6562394 1.3821502 -0.7770436 3.8625183 -0.25170997 -1.3120837 0.8507218 2.0493937 0.7889414 0.5401019 0.85920346 -0.8505652 1.5650485 -5.036762 -4.7201667 0.040400088 -2.47839 -4.397784 0.9893091 1.2109264 -4.999981 2.7905402 5.773026 5.44198 1.5283173 0.21557923 -4.842806 3.0387728 5.116322 -7.612338 2.3382041 -4.058942 -2.6438813 -2.9109404 -4.523614 1.8995206 -4.035304 -1.424442 1.0715606 1.5008163 4.0028334 1.6334715 -0.33862993 -0.2938304 1.1941054 7.6274867 9.577511 -4.5309176 1.014701 0.58157414 -4.583047 -3.590182 -6.2357154 -5.561364 -4.3436213 3.5797946 3.2188537 -5.5457296 2.3313508 -0.48582256 4.8273525 -2.527114 5.694199 -0.789666 6.947025 -3.178543 -0.56813353 -4.944271 0.79058105 -0.78576463 2.3076756 4.0090914	Trp-Pro is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-proline. It derives from a L-tryptophan and a L-proline.
71581194	11.761047 27.412987 7.8915515 -12.322016 4.1369267 -27.38833 -11.342729 14.696026 -6.5005617 21.289251 31.729004 -18.001692 3.650957 10.082971 8.565522 -13.555325 11.281577 6.2454653 -40.78841 13.994376 -19.621466 -17.051321 -16.450315 -22.801697 -22.155478 12.688007 5.914352 27.76312 -12.12514 -19.795658 -0.98592734 -8.427141 -2.915892 17.822845 33.392807 15.248137 4.6568184 26.459158 0.051886484 10.045296 -9.746114 -11.40317 -6.358339 -9.135021 -24.219454 4.8343225 8.506714 0.93908143 -7.7608094 10.572011 30.928036 5.425019 21.341024 15.966731 20.311779 -11.310402 0.22569934 -0.5607777 -8.781429 -15.933218 6.656949 -20.695623 6.5356226 24.407442 0.6655085 0.32336804 9.980928 1.4218512 10.077256 -11.232621 5.6739516 3.9093056 -21.75238 7.5416656 -2.3227093 7.010521 -20.729715 16.03844 11.0587435 7.865763 -10.967744 -8.550866 2.193073 19.158693 4.8928356 -2.5465481 9.755622 6.617627 25.27619 -17.971588 -1.5309851 2.0491612 15.578904 -1.3168169 -11.138793 -0.8205687 13.2229805 0.040214308 6.8237386 7.7338743 13.487382 9.155109 -15.316865 -1.720839 -11.3035755 3.304422 0.3673907 -1.1331657 13.393616 28.128157 -22.630083 -3.7771213 -23.253515 -8.3526 13.53756 4.051606 -12.786308 8.475931 20.672735 21.103773 34.20772 -3.5848975 -17.788664 1.0446713 23.107513 -43.033188 37.08 29.567339 -8.104273 32.30208 22.000797 -9.376777 -20.617405 19.575304 31.86504 -3.1220303 12.371541 -1.2916349 35.242428 19.973663 -2.3409688 -6.40081 8.477216 20.103445 33.861378 -36.202744 -7.5874434 35.716244 -29.195997 0.36307418 12.706055 -1.12579 -32.184643 3.2461972 -7.8827815 6.010482 14.841079 27.861942 35.544544 -13.941732 -22.890823 9.714521 -20.176508 -14.80897 20.071827 -9.495789 25.746792 22.378014 -20.481525 4.528148 5.9675198 18.230211 9.833528 -2.7306635 2.3412082 -3.5899806 33.61865 10.906982 -4.8710847 -8.694659 1.3807415 3.5050137 -10.246242 -4.1060147 18.843819 1.7244942 -7.001557 -5.3773165 7.96094 6.440055 14.972878 22.40458 3.596416 -4.6282024 -3.7741725 11.305401 9.515069 0.29487428 3.5659895 1.8729453 -7.278891 -8.057867 12.748825 15.159383 7.472236 -1.4535352 3.4145553 -9.714001 16.170221 8.703991 -2.3057783 6.441299 8.959524 -6.5401726 3.6501932 5.947621 -0.18781912 -1.5794399 17.85979 -5.081329 -6.747463 2.793786 -15.263442 9.517196 -32.2155 -4.119285 -13.063718 -4.00056 -3.779485 3.297686 4.918948 14.220902 -5.2799597 -12.556654 5.313443 2.3218954 28.43564 -8.463424 -10.677797 -11.913611 4.3951607 -1.6790648 0.57640123 -9.61803 10.83174 5.124606 0.06822261 -4.759917 -7.1851635 14.064425 23.0294 9.826971 4.7598667 1.532107 3.277451 1.5272406 15.244669 -20.102839 -15.396325 -11.034456 4.9286075 -11.980294 -7.6772184 -7.914147 8.798115 -1.9192455 13.66215 -0.47586903 18.997566 -8.238249 -6.1560698 4.4638877 13.057928 1.5943 17.75614 19.025307 -0.44392306 -9.386818 10.045994 -1.9878454 -4.7694902 1.3013523 -13.295783 4.034213 20.471773 1.94225 1.1625971 -13.858043 14.323794 4.006306 19.581362 2.5923026 18.75999 -6.900761 9.570461 -15.23262 -0.9068843 10.444311 5.170435 8.004171	(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.
44593871	-0.104963556 7.5570607 -3.8943415 -1.3318179 3.411066 -13.151128 -8.2642765 3.316794 -0.72952604 8.518104 4.7478595 -12.90085 -2.6918876 3.885468 0.7467107 -3.714258 3.3546221 -3.256073 -18.932093 5.71822 -4.3959203 -3.8269706 -7.3708115 -6.0264244 -4.290709 2.2455792 -2.3007267 6.065332 -3.8200974 -7.929448 0.13027246 0.90546966 1.4219643 5.8465896 8.086866 -0.48304278 -4.8858466 5.323011 3.487266 0.46257523 -6.7006297 1.4456116 -2.4959447 1.4563117 -8.062081 -2.0256124 0.45753512 0.69296896 -3.1005502 7.947156 5.033444 -0.37027788 3.982361 2.350256 5.8913646 -1.3616694 -4.2635155 -1.3958405 -4.0668397 -3.8584754 3.191845 -5.8927684 3.4865649 3.76818 -3.0556064 1.3421161 2.4489179 4.2694535 -1.9170146 -0.49213672 3.5770793 2.9585114 -8.981253 2.5025415 -2.3830798 -2.4972544 -6.342267 6.0023756 2.0691395 6.42032 -4.706006 -6.970507 -4.8882217 6.913955 0.6998589 -1.4915239 5.824619 3.9977527 8.154417 -4.414807 -1.0273888 -0.8851398 -0.8832111 1.0844305 -1.9176412 -2.4568608 1.7310774 -2.528119 -0.18595234 2.073782 3.2577515 1.9305575 -8.956319 -0.12777865 5.75041 0.3147412 5.1778407 0.9267556 0.5954552 6.569049 -6.3564734 2.9611702 -3.4045024 -1.7234672 10.392964 -5.337309 1.2386485 0.66257477 5.6827893 7.3361 6.4677777 -1.8506718 -9.497789 -1.0804212 3.9717383 -8.874124 11.462523 9.565919 -0.8922712 7.2779274 6.023226 -0.23258196 -5.419221 8.789791 10.648942 -2.0980153 2.2611258 0.4600903 10.902078 5.9022965 -3.199338 -1.8395426 5.449145 4.0157375 15.520562 -5.133364 -6.645008 13.645275 -11.883164 1.756733 9.085328 -0.16664214 -6.7393866 0.25152236 -2.1101754 4.179635 10.705447 8.64832 11.035785 -4.5680947 -8.12018 -2.2712994 -7.604888 -3.9950073 5.7657976 -4.7093935 18.874516 5.528116 -3.3734877 -0.9409752 1.1197159 1.9801561 6.0159297 -1.9175771 1.6150137 -1.976596 9.438516 3.7117867 -3.9023142 -4.003727 -0.6649514 -0.3667486 -4.9916167 -4.5793576 6.437713 0.16715163 -1.1506544 -5.182752 3.9671748 0.5817908 12.235019 3.463431 0.28374875 1.5190268 -6.263539 6.024756 1.1009268 0.08199954 2.913623 -1.1062737 -1.8908653 -7.3934636 2.7146437 6.874147 3.5216928 -1.2231665 1.0629148 -1.8018525 4.815183 4.1557336 -0.99837947 4.2359395 0.8681252 -0.36116242 0.6427438 6.14046 -1.226657 2.6532407 3.1495523 -3.7660334 -0.4728213 -10.130836 -2.5515766 3.412335 -10.3177185 -1.8965691 -4.795468 -5.8433027 -1.5196888 0.8899769 -0.51833934 2.8459072 -1.7768583 1.2395847 -2.922204 3.3964283 7.4236927 0.046467744 -1.7409165 -3.313003 1.6949524 -5.708987 -2.9397674 0.65723795 1.3779153 -0.8879979 4.2744026 -3.6067002 -0.16197583 3.5103338 6.329488 2.71726 -0.83637106 4.916443 3.1661303 8.042078 1.0024953 -11.729239 -4.668737 -2.1452506 -1.126369 -4.3570952 -2.2357726 -0.0088786185 1.3946629 -2.6423383 1.8057278 4.455035 4.1528964 1.2448913 -4.948964 1.9280766 3.2081091 1.3902858 8.05864 5.368888 2.391139 -2.0175235 2.4865587 2.348598 0.07288932 -7.8053756 -0.73278815 -1.8769068 7.367757 -5.597217 -0.34479645 -3.4361498 3.8348184 0.2758186 3.0862567 -3.5147936 9.530654 -1.7359276 3.422706 -8.224969 1.3856505 1.2852637 2.8255758 4.15957	Agmatidine is cytidine in which the 2-keto group on the cytosine ring is substituted by the amino group of agmatine. It derives from an agmatine.
5358363	2.860167 2.9959824 1.0813211 -2.8446088 -0.55329865 -2.0897582 -2.9328828 0.98529524 -3.145879 2.8819215 5.746268 -3.1068244 2.9306862 -0.02791083 -0.10566248 -2.0703394 1.768991 1.2420001 -4.7378035 1.0166936 -0.87821543 -1.2649025 0.7570449 -4.075569 -2.3545513 0.2747168 0.93675405 4.5940285 -2.5846615 -3.4579961 0.07969412 -2.1252606 -1.8469261 2.4680982 4.481769 2.057499 -0.14694053 3.8201246 0.71510446 2.2188733 -0.021679983 -0.8642551 -0.5337449 -2.2259514 -2.438409 0.20579998 -0.5770272 0.42048603 -0.26041913 1.906097 3.4979599 1.2322866 1.0042619 2.4805503 1.0023121 -2.1027687 0.14840281 -0.5870576 -0.2602168 -0.9895454 -0.6239959 -3.0309436 -0.033939682 5.4354415 1.1951681 1.6536053 0.81038576 -0.96449727 2.7743337 -1.0354764 0.673488 -0.85114086 -3.2509718 1.0583607 -1.2050662 0.5218446 -2.7072985 3.7667904 1.3711438 1.5508215 -2.4552815 -0.0694499 0.0021815896 3.8522289 0.7508397 -0.50568813 -0.8550912 0.34984872 5.192419 -2.6817758 0.68409896 1.7586244 1.9732134 0.58930427 0.021211736 -0.10892245 1.4942027 -0.33848697 1.808583 1.3243549 1.5467007 0.26870906 -1.7928044 -0.22136843 -3.2265046 2.2465734 0.9207614 -1.4168969 0.19315013 3.2596838 -1.3152896 0.0041289777 -4.8117676 -1.7630225 0.5108713 0.5788809 -1.8332561 3.2119274 2.4320686 2.7066817 4.332798 -0.4106553 0.48864496 -1.0162628 2.16449 -6.15277 3.5869112 4.248502 0.18770418 3.608824 3.7801814 -2.3642426 -3.330893 3.085789 3.1428335 0.1730555 1.2396959 1.0024046 5.0313845 2.3534312 -1.173871 0.7598393 -1.0643797 0.9824277 3.9126759 -6.904047 -1.7414012 3.4291728 -2.2431436 0.78743076 -0.8515467 0.3266194 -3.4988585 1.5825 -0.44133037 0.45021534 0.98466325 3.6172218 5.8498745 -2.047743 -5.237154 1.5629026 -1.2104572 -2.3496056 3.0776916 -0.38848868 3.2213042 4.655903 -3.478891 1.9407982 1.9459118 5.2665014 -0.29879847 2.4543285 -1.0345334 0.08681467 5.135799 2.609446 -3.2276082 -3.2490206 0.81994456 0.5298602 -2.8748715 0.3492127 2.5272362 0.7464835 -1.975725 0.37075436 0.28863946 1.877141 0.41418338 4.690681 0.5261996 -0.39989865 1.5187068 0.80460125 3.166796 1.0550264 1.6856835 1.5986627 -1.4803046 -0.09465644 0.63264966 1.7958838 -0.45641518 -1.6638348 0.5667656 -0.60995704 0.9453478 0.64237696 -2.255494 -0.06736838 2.8292854 -3.392775 1.438664 0.2602218 -1.1902678 -2.521302 2.7684453 -0.26217985 -0.99221164 3.721024 -3.38824 2.3073323 -6.2327046 2.2591808 -2.3366663 0.67663735 -1.3522943 1.1935413 2.1351101 1.6344566 -0.5885009 -2.854016 0.2637118 0.602712 3.6370757 -1.4867103 -2.6493745 -1.7634157 -0.5534469 0.20137745 1.7709367 -0.35669646 0.32242113 0.7999467 0.46559694 -0.1884575 -1.8811517 2.7770338 2.4672523 0.5346107 -0.28560424 -0.32405502 0.84608483 -1.7330182 2.423836 -1.493503 -1.5246307 -2.1079483 1.1961756 -1.4490197 -2.815907 -2.5028086 1.39754 1.2202488 1.4591271 -0.94500476 2.632956 -0.7127234 -0.6831823 -2.50748 1.3163856 1.5456427 -0.018842833 3.0181727 -0.849668 0.148298 3.0586038 -0.9430294 -3.0827084 1.4392097 -1.683976 1.1319859 2.5275548 2.6469934 1.970077 -2.5573847 1.7994263 2.7020822 2.992342 1.4275174 2.4513283 -0.9398599 1.6675165 -2.602568 0.6834344 0.30667263 0.17601757 2.2323654	Ethyl 2-heptenoate is the fatty acid ethyl ester of 2-heptenoic acid. It has a role as a metabolite. It derives from a 2-heptenoic acid.
11825433	3.6113777 7.6722784 1.4846272 -5.739517 3.4039006 -5.791318 -1.6159487 6.6558633 -3.7391539 3.7812512 7.062288 -8.034893 -0.29701135 -1.4055202 -1.585693 -3.335288 -1.6360496 5.0400505 -11.573051 1.6010803 -7.411262 -5.0933285 -2.2900147 -12.136869 -4.971133 7.028223 -0.1776974 8.536983 -6.083243 -4.8353777 0.87434113 -3.014494 -1.3842529 6.28639 7.9004498 6.02801 -3.806712 14.838863 -3.526302 3.9743516 -4.1892657 -6.9945965 -2.4586997 -3.7874985 -10.584837 0.28877908 -0.6492482 2.156345 -0.30989552 6.2958317 8.354091 3.286947 5.8039026 4.9956 6.163105 -7.3979306 1.5780416 -0.9574745 -1.424585 -5.270728 -1.1328206 -11.619515 4.071318 14.422402 6.1315875 0.36428666 -0.21595773 -3.341662 4.4216666 -0.13907018 -0.5632953 -0.36920613 -5.9377418 7.043207 -1.6518747 2.0549173 -2.5560944 7.165833 1.3895615 2.1456504 -6.0985947 -2.2690365 0.7386751 5.0106015 0.47946826 -1.1966146 6.5114756 4.3625264 14.487769 -5.7441792 1.0042541 4.936574 5.547565 -2.5675082 -0.4358357 -0.08362639 3.912328 -1.7135875 7.2019205 7.61754 7.5116253 5.9678783 -6.1325364 -1.9959476 -8.148242 3.3549073 2.3820395 1.7494956 3.788197 10.513981 -6.19853 3.5448954 -8.338723 -0.85708165 3.7398927 -0.99632066 -3.0105684 2.4386268 6.1374626 8.823877 12.021733 4.153662 -11.875406 -0.39320087 4.260471 -14.576941 9.209607 11.321803 0.5072682 7.568261 11.607666 -5.899795 -5.544105 6.585185 9.59481 -2.2675505 5.829465 2.9088728 14.435437 0.60099864 -6.801061 0.90216184 -0.49776152 4.9751716 13.284004 -15.657604 -4.6542006 13.702571 -9.675857 2.784603 5.820207 1.1440295 -8.039139 2.3891284 -5.9704914 5.554541 8.146184 12.995813 15.576662 -1.6829131 -9.463851 1.4556067 -8.676514 -6.81136 8.60926 0.12457009 9.048402 7.515205 -6.032864 6.8942657 6.2398367 10.072845 0.6608976 -1.8098084 -3.389463 -1.445845 15.840672 5.1283712 -9.606071 -12.0857115 -0.33799073 1.3741031 -5.3774014 0.66725737 7.9605103 4.9079094 0.39670327 0.23458834 5.365369 7.101256 2.4025052 13.142943 -2.206717 -0.93025106 -0.7077893 2.38171 1.0348518 5.8022623 2.262926 1.0880907 -8.617715 -1.7536118 5.0751534 4.603749 3.680242 -5.841564 -0.3921791 0.19995853 0.16247648 3.0299342 -3.3334763 -1.8669387 3.7419503 -8.347005 -1.347794 0.16405836 -6.758604 1.0478913 10.769222 -3.721742 -4.567339 4.240649 -3.92472 5.579748 -17.72401 -0.5513982 -5.560954 0.9452741 -5.8090725 6.074696 0.16125822 3.6887305 -5.4404125 -3.9260695 0.09510312 -0.7939906 12.046897 -0.056172945 -5.1309423 0.18289305 0.49457282 -2.2746058 3.8626812 -3.7500734 6.836964 3.1287754 1.0113488 -3.38266 -2.0113306 6.8826866 5.226476 -0.49257118 0.20415124 1.599872 0.7504701 -2.2171717 4.4467854 -10.488632 -6.3741374 -2.4176686 1.4016945 -5.174194 0.24062765 -4.7703347 7.820299 -1.6517769 1.6032028 -7.2318244 6.675371 -4.7363853 -3.9229815 -2.3197823 1.8003553 -1.7833667 4.484914 13.355011 -4.7407966 -8.8104105 7.198702 -2.5653732 -2.028246 -3.70325 -4.924521 -2.690195 9.840969 1.0524861 2.450494 -1.08873 6.202249 4.143037 6.8512354 0.46008697 7.370315 -1.7486808 4.55323 -8.0103445 2.2773235 1.0084229 4.9717817 6.6610312	1-hexadecyl-sn-glycerol 3-phosphate is a 1-alkyl-sn-glycerol 3-phosphate in which the 1-alkyl group is specified as hexadecyl. It is a conjugate acid of a 1-hexadecyl-sn-glycero-3-phosphate(2-).
45480555	-2.991725 7.3997483 -5.5912933 -6.371535 -0.2835824 -11.638157 -9.185929 4.811626 -2.4157047 3.5485206 7.318142 -11.365446 2.5278916 11.342407 2.0143206 -4.4458756 4.300023 2.3445096 -11.99697 10.513203 -6.7218757 -6.6293964 -6.9590282 -11.786532 -2.4904218 -0.34450355 1.9293216 8.334831 -6.124084 -11.131705 -0.46355656 -3.857807 4.5223536 12.007567 4.5232368 8.347212 1.6084878 1.930488 -0.006787315 4.6061044 -4.1928635 4.2129135 3.9904366 2.1757312 -7.2982197 -1.6426839 13.455042 -6.2061486 -3.0572753 1.7365183 14.351778 -0.04099232 5.823353 7.062475 1.5281082 -2.6506665 0.40788472 -5.4851055 -5.105009 -1.8239738 -1.7342957 -7.2539005 -0.60188556 7.5756054 -7.6489396 3.4082613 0.49534577 4.340333 -6.360906 5.8113327 2.2493768 5.393129 -9.762438 -5.3704414 -7.910947 -2.8253803 -14.076564 4.5191126 11.189953 13.2096405 -2.5025573 -7.5996623 2.6912007 8.60357 -0.6181603 0.41064626 5.0124993 4.2038593 14.75523 -7.8316274 -10.6864195 -4.2474 -0.91059864 7.5225906 -6.41559 4.070435 4.1183105 -2.5123105 -9.233964 1.7390692 2.656162 -8.511945 -11.961793 -4.1132164 7.351937 -3.9759855 -0.065396875 -5.121441 -5.0337577 10.96085 -2.8980584 -6.23372 -12.461765 -5.3738003 10.007478 -6.640448 6.9261813 3.6112974 6.4416137 10.790636 3.9463053 -6.677679 -9.671302 -2.7217462 13.363533 -10.81158 20.026773 9.99743 0.809615 7.246964 11.669163 3.5102358 -17.888393 10.325153 18.058718 1.721776 1.0452406 -4.8680863 11.645081 12.331187 -2.3147228 -3.2709124 -0.26392308 7.8897166 18.32767 -9.522227 -4.731276 12.179845 -10.987477 0.6327289 10.721849 -3.650013 -17.458841 1.0631323 -2.3849673 -6.158527 8.909046 3.0778985 4.528042 -15.092712 -8.973751 0.53806716 -15.941384 -2.9251652 5.099971 -15.365661 22.97658 8.3988285 -5.624676 -4.9129767 -3.2518587 -4.046662 17.20074 1.0145772 4.2212105 -5.029217 9.766528 9.597347 -5.0800962 3.085585 10.198984 -2.1444666 -5.336047 -4.4079804 5.7514224 -5.6212716 -8.756617 8.028186 -1.0995432 1.2140739 20.29692 -0.42257577 2.2436275 -5.0123954 -8.724129 -0.22635739 1.4314911 -1.0227733 0.9869912 -3.2585027 -0.3736024 -17.170643 1.4820709 7.2446446 -2.4413743 3.055185 7.0766277 -5.475636 11.081873 5.505633 4.821647 7.2949886 7.954637 10.179307 8.802972 9.540288 -7.0076094 4.4733305 -2.9004626 -2.2383184 6.0254855 -11.547076 -10.560786 -3.3476312 -18.476868 -2.3715374 9.869052 -8.311699 -5.0978684 -4.672101 2.5709217 11.502697 -1.3591127 -6.6580586 0.116035275 4.660594 0.17178449 -0.49829033 3.8379786 0.51570284 4.4321723 -10.673856 -7.7970905 -2.7256908 1.4810199 -6.8270073 9.605225 3.0214477 -6.5101824 1.2203829 10.754904 11.77672 2.6199174 -1.2355274 -10.033756 3.7317812 10.665675 -9.270545 3.5100145 -11.441356 0.14842507 -8.070988 -12.722022 1.6894218 -9.262754 -1.5103348 0.8160757 7.824421 7.450797 5.710645 2.1674812 -0.36531875 6.3998575 17.698458 15.054169 -9.2987385 5.2777877 2.2906268 -6.410362 -5.380191 -9.158669 -6.8321466 -5.85508 8.651335 7.3410196 -3.993161 4.8399696 2.0793152 4.3718114 -3.1255338 10.6681595 -0.6418519 10.56444 -4.4613543 3.7803612 -13.378503 3.0169425 4.6854854 3.4540007 5.4838204	Cefpiramide(1-) is the anion resulting from the removal of a proton from the carboxylic acid group of cefpiramide. It is a conjugate base of a cefpiramide.
49852318	4.6457453 3.2584665 4.3271146 -6.4544406 -2.9338722 -7.1197605 -2.7553122 3.4179206 -3.2528944 4.133526 6.0504217 -5.1046743 0.89282155 -2.793896 -2.62239 -3.1917453 -3.209488 1.4837948 -0.60322344 2.4099233 -8.764802 -4.741495 -8.885082 -8.376339 -2.4086707 4.4710855 2.4715488 4.812641 -3.437556 -4.0444365 -1.4398949 -6.4420404 -0.67433035 3.6045318 4.9973583 0.5806214 -0.022426927 4.566122 -0.25739115 7.256026 -5.052433 -6.3364153 2.4836376 1.2722218 -2.2288306 1.4643577 1.5473082 -0.06389515 -4.6022863 2.9778373 8.584821 -1.2008663 4.1769867 3.5601096 4.489012 -0.47962824 3.1952927 0.560302 -3.104073 1.5746591 0.53844774 -3.097195 0.19808345 4.4753375 -0.43040246 3.6627007 1.2279799 -3.1436207 2.88466 0.27964547 1.1774311 3.4237432 -4.6080856 -2.1146436 -4.421783 -2.5806994 -2.963274 0.8313283 0.4260462 4.616281 -4.503277 -4.128588 -1.3172197 2.9665375 1.6993556 -6.511153 1.3663869 4.4961286 3.70598 4.1872783 0.4894364 1.0615923 -2.2904599 1.2961646 -4.527999 3.951801 -0.46817958 -1.2600621 -2.8143225 0.112298384 3.9358172 -1.2352861 -6.2474637 -3.638888 -2.8749022 -0.1718966 -2.3960655 -3.2976308 -0.7113369 4.3846164 -2.5770912 -2.7071505 -2.0152624 2.915734 6.5473223 -2.503205 1.6550759 -0.8763167 5.634996 3.4541125 6.289729 -1.0653856 -4.647274 -1.5315326 1.6850427 -6.9104133 8.099648 7.025892 1.0140964 0.4603937 6.746324 -0.58771724 -5.6630473 2.876326 3.9191601 1.7242671 3.5691 0.073611125 9.291309 -2.1251867 -2.5763085 0.04649262 3.412212 6.5243635 4.848082 -6.474318 1.2310258 5.004606 -1.1672428 2.9019608 -1.9239062 1.8512614 -6.124142 -2.849246 2.9455175 -0.35720968 6.7824264 2.262162 3.7192268 1.8829688 -6.6684628 3.22154 -2.1146822 -6.7336 0.5230675 -7.7041235 5.371226 2.8147068 -4.858874 3.054748 -1.1040468 3.8440263 0.018740118 -0.5770975 0.085245185 -2.5802147 4.2892327 5.6618547 -4.0916367 -9.73665 5.4408054 2.7468593 -4.3127813 2.7384609e-05 2.4495897 -1.8664832 -3.1106215 1.7332444 3.5422451 5.9321156 6.6909137 10.261207 -0.28993845 -0.6230518 -6.9917717 1.4639162 1.8133366 1.5321496 1.6925792 -0.56926656 -4.5106254 -1.3846799 4.288855 6.402888 -1.1664506 -1.1259367 2.9351072 3.1742668 2.409151 6.5928545 -3.089528 -1.04297 -0.17555365 -2.0273068 3.2483606 -0.415732 -5.268111 -4.061329 2.3468988 0.75643253 4.0489154 0.30858803 -3.8782797 1.5888664 -8.319457 -3.277102 -0.76835585 -0.61194324 -4.1225333 4.720401 -2.4990585 2.9061444 -1.9081708 -1.6359257 6.4154096 -0.66837543 4.9946785 -0.49014145 0.63230765 2.418542 4.06439 -1.0279156 -2.2129977 -1.8332088 1.1087314 -3.7215104 -0.7404639 4.5183725 -5.6183863 2.0742574 5.666506 4.0619636 1.652035 4.4349985 -2.0053194 0.34509736 4.864596 -8.989909 2.8804426 -1.0224686 1.5325356 -1.2977177 0.26090583 -2.790139 -0.81661385 1.7594163 0.84083575 -0.011678319 9.0532675 -0.06381014 -1.0963995 -0.33513623 3.3637483 7.080614 8.277376 -3.141152 2.7027617 -1.2685605 -5.45724 -3.1725345 -4.434807 -3.483184 -6.5866237 -2.0611594 7.2691464 -2.5177267 -0.8008158 -0.336496 4.1963205 0.51734847 11.142941 2.4610884 5.8475537 -5.29126 -1.287577 -7.029324 -1.8281692 -1.7504821 6.252138 2.0294833	(S,S,S)-nicotianamine trizwitterion is an amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH. It has a role as a plant metabolite. It is a tautomer of a (S,S,S)-nicotianamine.
70678615	2.1707144 3.626388 1.7141911 -7.268646 1.7119017 -5.04803 -2.3375437 5.6860547 -5.5796943 3.0524704 5.4035416 -9.518005 0.51840174 -4.0074105 -3.2822127 -4.0866537 -2.4231699 4.197288 -9.575043 -0.09329124 -5.963071 -4.4422975 -0.73914194 -12.062217 -1.7535443 7.605898 0.39526963 6.365641 -5.478484 -5.5059094 1.4586349 -4.9938397 -0.19706246 5.2583466 5.9377294 5.5617566 -5.9037776 13.078964 -1.8490623 7.7546425 -2.6222022 -8.349163 -0.6788863 -2.0385993 -9.356255 0.21538587 -3.1003668 3.646069 -1.5057168 6.58093 6.1827345 3.2565281 4.4530935 4.8803234 3.981354 -6.1585956 2.1795144 -1.6573372 0.6217058 -3.1921782 -2.6906395 -10.182875 2.648613 12.170819 4.484643 1.1363285 -0.17909351 0.043711275 1.7214658 -0.6238631 -0.7272785 -0.9109993 -4.205138 4.81985 -2.473629 -0.23676112 -0.29405963 4.9987617 0.74412173 2.190836 -7.2749825 -2.329865 0.26815337 6.796728 2.9243765 -0.69425964 4.1126795 3.572051 11.265099 -4.716534 2.2631292 6.0472293 4.028429 -0.3583184 0.90186554 -0.08301687 1.4928427 -0.031204984 3.8453162 7.160974 5.5570493 4.911857 -4.5170975 -1.017493 -7.8067756 3.8107789 1.788141 2.695141 2.973376 7.392034 -3.9752839 4.6628933 -7.411051 -1.4493802 1.9347215 -1.4389341 -0.34817547 3.8449814 5.753658 9.022695 9.532205 3.8604548 -8.530174 -0.6652074 2.7443633 -12.106789 6.600786 9.823554 1.8324864 4.3313017 11.39577 -5.753711 -3.6867433 4.594416 6.9385614 -2.2045121 3.9691255 3.1480002 13.46921 -1.2493156 -6.6042933 1.654888 0.95250607 5.134818 11.249533 -14.199838 -5.6186433 10.720374 -7.309359 2.108918 3.769474 0.17048578 -6.362226 2.7144134 -4.9483433 4.0603113 6.7226825 9.876732 12.93961 -0.65110224 -8.890609 1.594485 -5.533519 -7.311343 6.7502403 0.34053022 6.8488517 8.282994 -3.8431854 6.6994886 3.1442394 7.8740926 -0.7964691 0.337381 -2.8799105 -0.8221922 14.041552 5.6067905 -12.288771 -13.516428 1.4566864 0.7305894 -5.1677365 1.0743771 7.653838 4.613636 -1.462651 0.31117737 5.5343804 8.335759 2.9236274 11.906748 -2.5920238 -1.258767 -1.2799594 1.9351875 0.5968722 6.7510405 4.79182 0.7451028 -6.8021245 -1.679869 3.6692445 3.3139966 2.3378217 -7.36598 0.87149096 0.7207931 0.44012755 1.2230518 -3.2640514 -0.5733569 4.5946417 -7.6886516 0.22433479 -0.3593415 -7.3141274 -1.0211232 8.427027 -3.5449836 -3.578148 5.425537 -4.831992 5.2634845 -17.647913 2.0006623 -5.2253923 0.1214515 -7.270236 7.503206 -0.124612 2.7753332 -6.116232 -4.435594 0.93050253 0.94172484 10.089511 0.44807488 -3.4533308 0.837553 -0.7370852 -3.3358922 3.4755661 -1.8617913 3.1775572 2.5063019 1.8569765 -2.624416 -3.728809 6.7061543 5.8649116 -0.61434925 -1.7927182 2.015761 1.2050334 -2.6768136 5.6765757 -8.125363 -5.60021 -3.268428 0.6935879 -6.4637337 -0.045621574 -3.6522205 6.101102 -0.29588237 1.655119 -5.699846 7.5998015 -3.503166 -5.6135664 -3.3492672 1.3879169 2.051933 1.8525037 9.767011 -3.8391857 -4.284945 6.0173473 -4.196972 -5.462118 -1.7986016 -2.7185435 -2.3803823 8.847744 2.2277973 1.5115464 0.42026237 6.5531836 4.7307243 8.936097 1.8388273 6.0569553 -0.59780484 2.9050238 -8.331578 5.446236 -0.026978761 4.4701066 5.5522184	C20 3-dehydrosphinganine is a sphingoid obtained by formal oxidation of the 3-hydroxy group of C20 sphinganine. It derives from a C20 sphinganine. It is a conjugate base of a C20 3-dehydrosphinganine(1+).
24798695	5.131511 21.718584 3.2324665 -6.8582897 5.734056 -27.455528 -2.1410806 15.775215 6.130358 12.833813 13.806686 -15.428645 -1.2988806 8.536683 5.322305 -8.277691 8.2585335 -1.5647528 -34.893784 16.316956 -20.704306 -19.451157 -19.604347 -17.332012 -16.96781 7.0553975 5.4340672 17.881332 -7.754854 -15.242599 -0.720118 -0.20411204 4.195003 17.488897 19.376404 8.967447 3.7339115 19.033524 0.19928528 5.0823026 -13.197879 1.857028 -5.1093135 -7.816275 -20.559526 0.65533376 6.8558655 1.314576 -3.0422494 11.345347 20.384464 0.041354656 11.819856 12.314389 18.936802 -4.2107043 3.1413195 -0.20523581 -7.7300615 -13.382584 4.2952175 -13.201144 13.183097 17.487423 -6.724434 -0.4737427 7.0208573 2.1993616 5.338295 4.3514833 1.5206133 9.357011 -21.742132 9.373254 -1.3093494 1.8703752 -18.908575 8.984926 5.9914894 7.454532 -9.304858 -10.733673 -1.1010182 9.539123 2.5443616 -4.1977253 12.230862 8.092838 17.08097 -10.144571 -4.510777 -2.3089204 6.7893224 5.1183333 -5.6998024 0.50117546 14.224969 -3.2896073 4.3497334 2.6518369 10.445247 8.981043 -13.141413 -3.9771335 -0.45171374 -3.1845841 -0.99713993 1.0574921 6.6057067 22.175093 -18.37449 -5.2187104 -12.412915 -2.320853 13.635824 -4.052826 -2.6803827 3.1508465 13.142345 14.540573 16.795721 -0.096400484 -26.879633 -1.1434472 10.89288 -21.005007 29.416761 16.63849 -5.0160856 19.788189 13.878548 2.1241636 -19.01682 19.598082 28.212767 0.16605152 6.9186916 0.22719835 30.42534 16.027353 -2.299671 -5.60529 4.707484 18.32298 29.152147 -24.997923 -7.621512 26.191793 -23.89309 4.8887877 16.49067 -0.19208716 -25.603231 4.561919 -6.8086505 6.2063713 22.389341 21.837996 25.109478 -12.112592 -16.266598 1.3577427 -22.605587 -10.343876 7.795726 -12.119026 33.334167 11.557855 -16.557734 -2.1199667 6.274253 12.645856 13.315035 -6.4427967 0.92442393 -6.754428 27.175446 11.865077 -3.6741226 -5.9934583 2.4440446 -4.0218034 -8.946757 -0.19853893 16.892914 2.7722929 -2.686998 -4.289317 3.6984282 -0.51945233 17.579319 12.93312 4.084805 -6.290978 -5.2362714 8.33121 4.1436234 -2.6843612 -2.6295743 -3.2959044 -9.196874 -9.703921 13.047975 16.99014 2.442068 2.619711 2.925818 -2.5393455 13.210896 14.4041195 6.332332 4.8456454 -0.27958483 3.4828033 2.5470536 12.348865 -8.271575 7.685422 14.268396 -1.7343497 -4.2638626 -7.807491 -8.6527195 10.221599 -18.549294 -10.598999 -6.586399 4.45344 0.44630432 -0.7028531 0.21508503 12.97667 -8.335106 -5.3602214 -0.15909983 1.9834445 18.24241 -3.5712714 -4.7805567 -5.9027104 5.9964914 0.67034 -1.8485776 -4.913503 13.193487 -3.7235968 0.63969153 -9.425175 -4.9177246 -1.2958338 15.938105 8.292406 4.057129 1.9343457 -3.3162446 7.8158183 5.733414 -21.495472 -5.0184917 -1.9114416 -3.0034964 -10.74914 -4.4322677 -2.382285 5.9218082 -3.4313655 9.932034 2.4692411 9.863144 -8.339091 0.0029607117 6.5797906 12.973914 -1.6718044 23.908743 6.765592 -4.3865123 -13.975856 -1.1512251 1.7892358 0.75115055 -6.0689235 -6.7372513 0.79446334 13.755821 -11.195229 -0.6690837 -5.9576516 10.681751 -5.430335 16.15906 -5.6383395 16.79092 -7.4095893 1.1116682 -19.342072 -2.3913863 7.6578617 9.261304 7.722954	2-hydroxyadipoyl-CoA is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-hydroxyadipic acid. It derives from an adipoyl-CoA.
86369	-2.0655842 4.486444 -6.4162416 -2.9739192 1.80962 -4.4084654 -10.83496 2.042159 -0.5266135 -1.3503288 8.719575 -8.295713 -2.8728187 10.412357 0.91472435 -1.8383476 4.01191 -1.355097 -12.926218 6.8553944 -9.34885 -1.8305181 0.21935835 -4.203255 -2.1620584 -0.913064 0.7811007 6.217435 -1.8537359 -3.97216 -1.5886678 -1.234801 4.7116423 9.957026 -0.6979678 6.420827 5.3827734 2.2080612 -0.5176988 -2.963433 -2.2796981 -1.1593244 0.93876237 -3.895813 -4.1567707 -2.112732 8.332224 -8.153276 1.1676041 2.0316074 4.7501564 2.7609773 6.8318944 3.1268144 -0.5568803 4.3081203 -3.2457163 -3.0314722 -6.366607 -4.3950973 3.2909784 0.3894639 1.7324145 1.9853663 -4.2064657 1.2206315 3.0776148 4.744573 -0.6186014 4.9545693 2.669109 2.0878844 -1.473528 -2.4442337 -4.891782 -2.0904775 -1.2787356 6.02398 13.011763 9.125407 3.481731 -3.5845406 0.11662732 3.5253363 -0.0637096 -3.3552737 -0.66613394 3.4213948 11.61135 -2.9953072 -5.64984 -6.5384197 0.024890095 1.2151916 -1.5344934 5.2110863 2.3276389 0.38358375 -5.4387226 5.7069736 1.1470473 -3.517714 -6.5823708 0.793818 0.6733582 1.094126 0.22341613 0.64023995 -1.1377822 4.583521 -5.8047976 -2.2223885 -1.027905 -5.156342 2.9385586 -3.6712832 -0.105222106 4.945229 -0.49477422 6.585189 5.431716 -6.5174212 -5.89581 -2.3358264 3.8425813 -3.1347256 10.4592085 2.9643338 -0.29913852 4.1452894 5.613743 -2.5818958 -9.726216 6.730527 9.395468 2.3065763 2.5941575 -2.725185 3.7906213 5.568344 -1.229219 -1.1824518 0.5407696 1.4895873 8.407539 -9.244403 -6.1651864 7.2339597 -6.497062 -2.055018 5.6382303 -5.071408 -5.369574 1.4085605 -0.4259749 -2.9021409 5.716766 1.791918 -1.8724324 -4.1457844 -0.0005508661 -1.9117252 -9.417065 -0.68189514 2.131842 -7.8916335 11.266454 2.7998827 -4.516999 -2.9202888 -1.4199555 -1.2740607 10.9489355 -2.0407894 4.0476847 -4.3885336 5.388746 0.7624072 -2.1637716 1.4970199 5.7482004 4.675567 -1.7015108 -2.8838181 6.1135793 2.022289 -6.539474 6.048755 1.6490827 2.1155417 11.196612 1.2254446 -0.037195563 -3.270464 -2.1453948 -4.5653605 0.75940406 -4.8151507 -1.3333589 0.39335597 4.664795 -7.0686054 2.29532 1.864917 -1.0694013 5.0120397 -1.9889281 -3.1368792 6.9020915 2.533073 -4.263151 7.7124515 3.9482327 7.1928844 5.256712 3.3180227 -1.2795413 2.7258637 -8.891753 -0.1672945 3.1519222 -11.3629465 -8.1942215 -4.2350473 -4.3087063 -2.800237 5.567049 -8.119558 3.9846694 -2.0730917 3.5725355 11.97633 2.888691 -2.2059054 0.45826796 2.5648308 0.2254213 3.7197008 -0.5916233 2.4738514 0.8749251 -7.9817 -4.6309204 3.789919 -2.629639 -0.30011547 8.59665 2.439022 -7.932869 -1.695193 2.282774 7.6425595 9.634163 -1.088277 -9.571887 -1.8666686 4.3783197 -1.8467185 3.179974 -6.3030486 2.0334496 -1.0353814 -2.8587925 5.5035543 -6.2985525 -2.116957 -1.262443 2.118844 0.6702659 4.034556 4.6925855 -4.956689 1.8615857 7.781817 13.516126 -8.005855 1.824291 3.9861288 -1.682406 -1.905669 -10.374675 -2.655412 -5.2230587 8.0693865 6.0995064 -0.5515895 1.939115 -1.8342683 1.9627788 -1.217278 5.1279435 0.9838065 6.751496 -7.9973555 3.0204418 -5.6491113 -0.28472608 8.55485 0.6393535 1.8200705	Sulfentrazone is a member of the class of triazoles that is 5-oxo-1,2,4-triazole which is substituted at positions 1, 3, and 4 by 2,4-dichloro-5-[(methylsulfonyl)amino]phenyl, methyl, and difluoromethyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control broad-leaved weeds in soya and tobacco crops. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a sulfonamide, a dichlorobenzene, an organofluorine compound and a member of triazoles.
70788983	-10.774525 18.111364 -9.973225 -1.2278385 5.28911 -18.48098 -17.550917 7.8475018 -11.697668 9.630214 6.710738 -18.996525 2.1917543 12.620207 2.5590572 -4.3815174 3.0279074 11.164851 -24.692518 7.822702 -18.282436 -6.814648 -8.455313 -24.297413 -5.0985527 7.5181456 -0.15593249 22.050879 -12.407139 -12.988385 -7.59724 -11.108614 8.623886 9.541295 5.450331 10.519421 0.505447 3.9772825 -6.278971 3.014208 -3.883594 1.5515577 1.7918754 -7.6524982 -16.927338 -14.387376 16.340607 3.831718 0.44225594 12.772885 17.11693 -2.4508746 12.408268 9.343907 -4.947508 -10.543333 -4.2393403 -11.846153 -13.805894 -0.5378729 -4.3013654 4.9659934 -1.3216542 12.236437 -3.830241 2.9288282 1.4607005 6.742083 2.3636937 1.9679345 -4.572335 15.338597 -10.241197 -2.4534771 0.9584192 -7.27296 -18.073063 23.77508 15.829508 23.594248 6.7456937 -15.567928 9.4813 13.093351 -7.46077 -2.4906564 15.833117 -4.962325 26.936144 -10.5625105 -0.972993 -14.184479 1.601348 4.356146 -7.77029 8.550902 -0.9657551 -0.45676968 -16.945415 -3.8877914 -10.559829 -6.893975 -23.39401 -8.944315 24.196732 3.0482438 8.519479 -18.984304 2.6222663 22.644215 -10.413971 -20.274288 -21.647268 -5.638453 26.82868 -12.866281 15.740011 2.2729826 9.607899 19.987959 8.741023 -4.481387 -28.363989 -8.273099 30.327848 -31.519093 27.430737 16.251274 6.661818 16.807257 26.870049 -10.587948 -20.155733 15.288273 26.897552 10.002372 2.5808299 -12.764453 10.695123 18.93609 -7.343682 -5.42964 3.8153877 22.289812 36.09887 -13.393832 -2.5630782 13.729533 -23.026424 5.168266 25.475851 -7.839984 -43.8083 -0.39346695 -3.8834424 -2.4591894 26.322199 3.9443026 14.247571 -26.082788 -13.449768 4.010776 -27.879278 -11.360336 15.342293 -13.532143 33.88286 17.50789 -16.745987 -13.518799 -5.800655 4.840267 21.264511 -8.899641 8.393134 -18.615345 13.571801 13.430549 -20.928333 -1.9397242 18.954046 0.08879593 -14.36316 -11.180148 18.868029 -8.54616 -12.073245 13.731842 6.095721 -0.6156363 26.263458 5.7368727 1.021771 -7.297476 -18.94552 4.808853 7.7794046 6.539546 -0.5696271 0.46204954 -3.5202649 -32.53094 11.818836 15.542939 3.918119 4.11363 4.7017426 -9.555078 10.817451 10.590347 3.0406911 17.807213 11.146192 -3.4931393 17.933987 7.226144 -8.414911 4.507482 -5.505597 -10.566321 15.356465 -30.65247 -18.265688 -7.320122 -32.991573 -6.255843 13.548652 -10.520203 -3.3994548 -7.3002515 0.24838479 21.429636 6.5321493 -3.7984586 -6.2507057 -2.5768406 7.0532618 0.2846441 6.688711 1.3965296 6.445157 -17.65946 -10.660318 0.7391071 -2.0226254 -15.156165 6.780581 -1.250159 -10.216796 11.830777 20.421188 18.640099 1.7576766 -0.09059814 -17.364546 6.994371 17.444729 -27.457577 -0.30200645 -16.027405 -5.9883065 -13.986657 -25.013615 3.420212 -20.904686 -4.4065065 -4.89464 5.0243316 10.081496 13.043821 2.5420845 -8.481016 -0.7906344 24.214102 31.50419 -16.184465 10.139269 8.481536 -4.733157 -12.886088 -29.148548 -25.200207 -23.645237 16.850828 21.316566 -14.791846 5.7924256 0.8624946 26.16706 -1.6657676 4.647885 -4.2001915 28.991903 -5.154895 7.8391113 -14.482691 12.734326 -2.9143522 0.2719207 13.996114	Pasireotide(2+) is a cyclic peptide cation obtained by protonation of the two side-chain primary amino groups of pasireotide. It is a conjugate acid of a pasireotide.
23615388	-1.5903765 2.2108002 0.4168446 -1.9532009 0.057587195 -4.9335947 -2.7457564 2.183965 -0.6192273 0.6689913 1.5999967 -2.8568444 2.0359519 1.9152918 0.52069736 -0.81228185 -1.6553421 1.2302902 -5.168977 2.2812035 -4.837409 -2.5167036 -2.187573 -3.2170603 -1.733893 1.588856 0.26725605 2.212567 -2.1563292 -2.500844 -0.57401806 -2.6593132 1.2138928 0.65144956 0.987006 1.0537901 1.4254432 1.6330398 0.4608261 3.1695523 -1.8317682 -1.8584977 -0.22700313 -0.28058875 -2.5635188 -0.068687215 1.5509173 0.09014985 -1.3578418 1.4700495 3.091027 0.66335255 2.297808 2.124463 1.528449 -0.9983984 0.9247911 -1.0421678 -2.6086783 -0.7020141 -1.6543199 -1.6307527 1.6566399 1.3146087 -1.3423703 0.9933764 0.55258775 -0.36758524 0.49613878 -0.53814197 0.29406548 3.2424355 -2.2659683 -1.6891551 -2.4587238 1.059017 -2.8532364 -0.79027146 1.0320905 3.2528133 -0.04753375 -0.7683638 1.0290118 0.9833326 -0.03020709 -0.6016905 3.1698945 1.9589951 1.6732316 0.43058652 -1.8989083 -0.6238413 -1.269502 -0.31108236 -1.1152385 1.2831527 -0.36214638 0.98841 -3.7257104 -0.97151476 0.39181367 0.26674837 -2.5892904 -3.2311094 0.6572278 -1.9918954 0.6761992 -0.8708019 -0.13578533 1.6525092 -0.5169326 -3.7380486 -1.3549658 -0.0898402 2.7670848 -1.3370919 2.8219254 1.2406801 3.494464 2.3470955 2.46572 -0.755099 -3.9778013 -0.3127544 2.4689903 -2.7348747 3.8942351 4.2002907 2.091016 0.5030485 4.3788257 0.6123605 -3.9834504 1.2549059 4.869491 1.7686077 0.16477506 -3.2946427 5.495994 2.4455614 -0.3396666 -0.24266961 1.3442811 4.4039874 4.7602925 -5.4291573 1.1092564 0.95072573 -3.3800821 1.0658643 1.6871349 1.2888266 -6.543258 -1.4629922 0.31517774 -0.56820756 4.2373233 0.86322415 2.1915503 -1.9949191 -1.8031734 2.575913 -1.8058624 -3.4595065 1.6791126 -5.2600083 3.959439 0.49767792 -1.1766241 0.4539461 -2.118306 1.2568009 2.3164198 -1.3712267 0.8336983 -2.0709682 3.0168483 2.1828442 -0.91981125 -4.019175 3.3660672 -0.99566066 -2.4031653 -0.15734702 4.4238696 -1.8993938 -3.3193164 1.9689974 0.5659985 1.6251304 7.4446273 3.9169745 -0.14434575 -1.8067439 -2.7418408 0.29904357 0.19132583 -0.30566078 -0.6321564 -2.9700391 0.50790405 -3.1644816 2.3061078 0.8444112 -0.9267205 1.5724539 1.2746015 1.0976138 3.958755 3.6074476 1.5523856 1.7716384 1.182363 2.135334 2.578549 1.3395324 -3.0087035 1.101953 0.22176462 -0.5913791 0.70118964 -2.5663533 -2.7394226 0.10751867 -4.7092667 -0.93027866 0.76952446 -1.5281876 -0.73551023 -0.5960203 -1.6796501 3.1622825 -0.32882577 -1.7439958 2.1179276 0.06269219 1.4206845 0.07563451 0.7577611 0.97467947 1.759908 -1.4603078 -2.0797899 -0.88969946 3.1247828 -1.637437 1.0321074 1.229592 -1.6830066 1.1054075 2.783174 2.520768 -0.1700573 2.091921 -3.1335227 0.8783167 3.0058944 -4.7730613 0.4239816 -0.74871933 0.00595282 -1.5582482 -0.80179554 0.5557084 -1.972502 0.49104056 0.43142483 0.40996927 2.82705 -0.551369 0.0506019 0.95687914 0.93647605 4.258597 5.2332897 -2.055167 2.5931227 0.0435867 -2.3840995 -1.4951034 -0.7269199 -1.9435428 -3.0749996 2.0672626 4.2735443 -2.4861062 0.4220248 -0.5324808 1.5958581 -1.4597485 5.010483 1.222785 2.1041522 -2.9556804 -0.923326 -1.5961148 -0.743807 -0.08339095 2.7122996 0.5120083	(S)-3-(imidazol-5-yl)lactate is the conjugate base of (S)-3-(imidazol-5-yl)lactic acid; major species at pH 7.3. It is a conjugate base of a (S)-3-(imidazol-5-yl)lactic acid.
56927734	2.631225 13.118102 -3.049288 1.3717691 1.2898972 -16.792286 2.4826832 7.470876 11.511188 4.6638875 4.6671677 -8.145892 -5.4273896 16.589647 4.9661694 -1.5080317 8.1973505 -3.3688457 -27.812021 13.840919 -8.505455 -15.476076 -12.110863 -4.0595303 -10.25871 1.372094 -1.646777 10.786251 0.5735749 -11.553193 1.915045 1.5384129 2.1995125 11.307074 19.200289 2.0666952 -0.741723 11.356628 -3.3278983 -4.8733697 -7.696466 6.715944 -0.053136468 -6.711853 -7.4560475 0.91124904 2.9467585 0.9507276 3.0480797 9.660489 11.43716 -8.00779 8.694431 4.299266 12.496016 -3.4232683 -3.5090795 -0.03471698 -8.97664 -3.5957742 1.089493 -2.9776 4.7955585 12.318975 -7.7877183 0.5487708 1.9833907 5.009828 3.4877868 -5.4031873 1.2407198 4.711777 -14.552189 5.57855 0.7314176 -3.0501888 -15.282225 11.306669 5.3409476 5.8584847 -7.4536796 -7.701438 0.39632207 4.7206593 -0.21233347 -2.2209303 12.72984 2.2420614 8.807041 -8.15538 -3.4078434 0.96471816 2.2514842 1.0859826 -6.1073365 0.6408539 8.894782 -0.798821 6.1991405 -3.8903582 6.17032 -1.7485104 -13.109375 -0.9816449 8.451428 2.361201 1.7237874 -4.03777 0.5800948 9.422451 -11.659065 0.2528941 -0.9245662 -2.7687566 14.504295 -5.9749775 -1.0069723 2.5037906 8.9868 6.716759 11.232996 2.0438354 -17.409182 -2.1819673 8.596795 -19.751867 19.460358 8.367909 -6.526272 12.170111 6.3268113 2.9621563 -18.33769 15.633475 23.457676 2.690921 12.735786 0.37071303 14.236265 16.224724 -2.376449 -2.5059128 -1.0886965 5.333265 20.210194 -5.450387 -4.4941826 18.963737 -14.929296 1.8484136 11.097411 2.8544652 -20.660042 1.6088508 -2.7659395 2.8998792 16.988897 10.580527 13.986701 -9.013504 -12.658706 0.9675486 -19.667547 -0.22298825 3.4479988 -7.7612677 26.245611 10.505808 -11.422883 -2.4154372 8.855568 9.519865 9.813199 -2.0498035 -1.5684528 -4.2256894 15.133563 9.632169 2.1852279 5.111969 -6.4839315 1.6486211 -7.1602116 -0.41250578 5.526244 -5.4024863 0.4061665 -3.4707656 0.3712834 -4.1481423 8.6641 6.8940086 3.3405943 0.7448338 -1.0850693 6.3316936 2.265526 -3.633383 -3.8244815 3.429631 -1.2413456 -5.5798573 7.438916 10.567326 8.135501 3.7341967 -0.14634144 -3.0539248 3.259923 9.2600355 5.193903 1.8331923 -4.3121014 2.1430676 -2.0736594 6.9861846 1.3904657 6.4846916 3.6085389 -5.2150455 -6.1999693 -9.40071 -3.402333 5.543675 -6.205492 -11.38944 -7.064565 -1.9902712 2.9789948 -2.8990593 2.429524 6.255261 0.91582215 2.3985903 -5.324794 0.13897216 9.212669 -2.118845 -7.7395353 -6.465541 -0.5095377 -4.508494 -4.702439 -1.7195266 6.0213695 -0.91044265 2.1032507 -4.1266556 -1.9414518 -3.2734756 6.425456 4.036941 -0.41672945 5.310855 3.6685085 8.950385 0.5970619 -15.340411 -4.8129196 1.8217094 -5.3476243 -2.0781162 -3.5548303 0.18145701 0.31112292 -2.9148088 5.6882524 -0.20024738 4.4922585 0.84635866 1.3299468 1.668752 3.656898 -4.6450024 14.841183 6.8614454 -0.100241154 -8.186193 2.732702 1.8635327 -0.17826924 -7.8579473 -3.7435699 3.0406072 5.001092 -11.869212 -2.8455298 -5.812963 9.536476 1.3927714 0.05099733 -9.030527 16.794096 -5.7321215 0.3855785 -13.289601 -3.7383451 1.2850664 4.8618803 5.593251	DTDP-D-ravidosamine is a dTDP-sugar having D-ravidosamine as the sugar component. It derives from a D-ravidosamine. It is a conjugate acid of a dTDP-D-ravidosamine(1-).
299577	3.44312 4.393563 -2.0421138 -0.4267913 -3.651873 1.1758616 -2.8838048 0.86007863 -1.6760113 0.66127634 5.3219028 -2.5549207 -0.57200295 4.612536 -2.5318484 -0.53463393 4.674139 2.0584369 0.0969613 4.0588894 -4.3776875 4.405391 -7.258689 -2.2260842 -3.196519 -2.4842792 -0.37962025 3.974902 -2.3419957 -1.3729672 -1.4210678 -0.5607729 0.5981949 3.445901 2.003855 -1.5894026 2.977073 -0.28795576 0.11398342 -0.68859076 -1.4985772 -1.0434448 3.6210463 1.9608362 -1.4335587 2.1780434 3.3977463 -3.7612205 -1.8433675 -5.632348 4.806927 -0.9252403 0.2020976 0.4821072 -2.4654133 1.4932121 -2.0657382 -0.33857986 -4.1411324 -1.4789622 4.4773207 -0.37466514 -1.7314744 4.804493 -1.1566797 1.013198 -1.3269272 0.44845182 0.580295 1.301728 -1.1088046 0.9841602 0.2247531 -2.4430928 0.5969784 -1.4883575 -0.47991773 4.9081535 6.325588 2.520884 -1.2351836 -4.3927155 0.98659325 7.0296245 -0.13365293 -5.149556 2.1927063 -0.54580593 8.449545 -4.8878617 0.13032658 -1.6809345 -1.4634125 0.567979 -7.1960044 5.7536726 -1.139574 -2.5939956 -2.1512413 2.6859765 0.966629 -2.994612 -4.518323 0.58939314 1.9480044 0.23741888 0.053199705 -1.7676055 -2.7245615 5.899327 -0.5558257 0.048328936 1.6764147 0.12449631 4.886656 -1.7616549 -3.4507608 -1.4159977 4.651935 2.2331734 -1.7736696 -1.2636412 -5.369736 1.1268554 2.9302182 -3.450282 5.1366386 3.1168287 2.9530225 3.7842832 -0.052895073 -1.6520252 -7.760578 2.9555528 4.6279206 -1.1116544 5.706197 -0.60683465 1.4003478 2.3141813 1.3265371 1.0932505 4.61562 2.9355352 3.5309641 2.7937095 -5.3811517 8.16022 0.9181978 -0.31742132 0.7618842 0.09959525 -1.964238 -1.802844 -0.31404403 -1.2070636 0.5923543 2.8566794 0.81433725 0.07721624 -0.97754824 -1.5655509 -9.794209 0.94496524 -3.594527 -6.42082 6.885276 1.5921621 -3.8479073 -2.0222633 -1.9300563 -2.323856 4.054681 -2.100888 1.9786552 0.8300232 0.25396755 2.926207 0.31856093 3.771076 0.588969 2.1946232 -0.8880115 -0.13485914 1.9822757 -1.0066473 -1.1996582 2.2102206 0.11140504 1.6811326 5.806068 0.9229014 2.76332 -3.2694764 -2.7522297 2.4854887 1.4359095 -1.3619848 1.4174362 2.874117 4.815848 -0.7913265 1.1087608 0.5974653 3.7960243 4.1633005 3.2490163 -3.8407497 0.94917303 4.582942 2.143644 0.35685986 0.49330312 3.6715572 4.0915704 -0.4632148 2.1983004 -2.9386308 -3.7769547 2.6706092 5.0881705 -7.1315346 0.035109416 -5.037467 -3.0065708 -3.5526578 0.012009494 -5.4174323 -0.91284996 1.2516389 -1.4630593 0.3258059 3.2434888 2.370892 2.191367 0.6001583 -2.6587582 2.9607635 1.5235913 -0.3903497 0.905952 -8.58264 -5.6873307 -0.21436438 -4.515186 -1.9857633 2.1469226 2.7463238 -5.649917 -0.14678684 4.9282627 3.4161267 7.280126 0.39595628 -2.2222915 2.163658 1.0589415 -3.6056223 -0.23593442 -3.870462 -1.4677556 1.1076481 -4.0871277 0.73270786 -4.5544443 -3.5121357 -1.950526 -0.4545324 4.242379 1.9435914 -0.026001401 -0.13580178 -0.24953519 3.124889 5.2430787 -4.2755046 0.10465503 -1.0526824 -5.803119 -3.556242 -4.6679044 -1.777448 -6.2495203 1.617584 2.7043962 -3.1250184 -3.5720396 0.16880456 -0.835605 0.58164334 1.7842393 -1.5449779 6.4908 -2.7336493 2.05141 -1.8892608 -0.96187806 -0.511645 -0.27122304 -0.38219738	9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane 9,9-dioxide is a polycyclic cage that is the S,S-dioxide of 9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane. It is a polycyclic cage and a member of sulfamides.
10816628	8.098313 6.4110026 -1.1251996 -5.213632 -12.003071 -9.462773 -5.81232 -0.9470208 -0.68594146 12.465312 15.497427 -6.866165 3.5120814 12.413194 5.344742 -3.7747123 18.943058 -2.1173067 -17.075806 6.6751103 -2.84486 -14.068533 -6.251135 -5.788866 -13.517974 -0.936941 5.2778335 24.073658 -3.934523 -9.034512 0.76012844 0.79962516 -1.1305901 11.06585 16.945574 5.3410363 1.6162844 3.982459 -1.0482802 1.7028098 -1.4454069 6.6764245 10.9701805 -7.69984 -3.4604762 -1.224271 3.0945196 -2.2318342 -2.2280793 4.924937 10.959622 -4.210963 5.8785954 4.334999 3.6867344 10.347153 -3.1419795 5.3061204 -0.6824719 -4.9375486 8.494986 -8.450862 -2.5980747 17.134594 -6.9439793 -0.5702295 7.3494444 3.9568934 6.8055243 -6.239163 -0.5066439 5.966598 -14.600701 -0.053254455 1.8949583 -3.308913 -10.833093 13.620561 6.412915 7.9837394 -7.4475737 -1.4626343 -0.7843422 12.975778 4.9240093 -7.636231 -1.5490189 -6.553877 15.067078 -4.9316807 2.6502821 -2.341956 0.40310532 6.1673737 -2.2362862 6.8287654 2.7157702 3.7847536 -4.5713596 -2.9023762 5.40482 -11.351472 -6.8786144 -1.7074243 2.4252958 6.975809 -9.684758 -8.563042 -0.63879883 12.361088 -9.437529 1.5474707 -7.4800053 -6.755388 5.6117764 -5.439852 -3.1263587 4.31944 7.16763 12.291092 5.1135406 2.5209253 3.4780166 -2.571712 9.659061 -18.362835 14.8855715 9.124907 -5.4560676 12.306853 4.0392995 -0.586914 -15.180998 5.783556 11.482055 2.3453026 1.8020846 5.060623 17.898758 11.878139 -7.963623 -1.0479014 -0.17330244 8.340056 8.364168 -20.399134 -10.350142 8.149576 -6.0641866 -1.3599508 -7.346121 -3.336707 -13.677554 7.502753 7.4156184 -2.265641 2.083278 8.632426 13.219238 -7.784013 -10.984609 7.567709 -3.4946249 -7.510542 -8.87475 0.6654328 14.047837 11.86642 -11.411249 -3.277749 2.8215997 15.970227 -0.1416967 5.1178937 -4.6289873 -4.3095856 7.3267384 12.78431 -4.7722373 -0.021912456 1.2006991 0.3696966 -13.82401 0.7267324 3.8224983 -0.24584551 -11.304922 2.334293 0.9389565 2.5243082 8.800445 9.041115 8.449303 -8.321729 9.313846 5.11144 13.442625 -4.3322883 4.6793027 5.337084 2.324722 2.6086671 4.9696007 8.805705 0.011354685 3.2650614 6.056809 -3.2678857 7.635368 2.9754858 1.6858585 1.0300503 -2.1819413 -8.030642 6.774113 2.6245713 -0.2838501 -4.6365414 5.390252 5.996068 5.8416963 0.38038984 -8.00458 2.0939429 -6.58158 -3.629292 -4.06469 5.9981203 0.7183222 8.977596 3.3135097 6.2087445 2.648795 -5.3954115 2.3357313 0.98502624 2.6156006 -3.7128158 -7.772145 -14.726539 -5.0345917 2.7700095 -3.365732 -1.9355916 -4.6937423 1.480528 -2.7268043 4.3692465 -7.327024 -2.2608185 3.6207058 5.4049087 -0.9489191 1.8684261 -0.6187852 3.992914 6.0504713 -3.9280827 1.1504376 -0.17186525 -6.3128157 -1.0249836 -8.0610695 -3.16357 -6.1780033 -0.12631083 7.1174836 1.0728294 8.036647 -4.056807 -1.3700641 -4.951739 -0.93322074 13.046295 4.5797963 0.72004473 -3.9458933 4.656717 0.044348583 -5.477682 -18.461525 3.0942523 -5.291766 2.4671094 2.156125 -3.9416752 -8.879025 -1.0544394 12.991933 8.318569 10.1672 -0.60255945 14.719686 -0.408462 -5.9947486 -15.85079 0.23512267 0.6215601 4.7397485 7.3478374	Globostellatic acid B is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an enone, an oxo monocarboxylic acid, an acetate ester and an ether. It is a conjugate acid of a globostellatate B(1-).
5702161	-2.7559996 3.493368 -0.26066867 -5.962969 1.8743086 -7.417216 -5.1725082 2.7345107 -6.0641217 1.4531848 8.385762 -8.964931 2.3602872 7.797807 6.2091913 -0.03887983 1.3725078 -0.01653304 -10.788966 4.5585356 -6.1739826 -6.3770266 -0.08727202 -8.080764 0.9296415 1.6309847 0.79086626 7.803177 -3.8205612 -3.3628693 0.12288958 -3.7886682 1.5681752 3.6490965 0.008486465 4.7033725 1.2605152 2.5519936 -1.4887 0.12423791 -3.7601657 -0.7688711 0.13395138 -5.7776823 -0.56519264 -2.9408367 7.4933596 -2.5078375 0.59788823 9.408468 6.1612444 2.143616 1.629381 2.2050164 -0.96375424 1.0642477 -2.89518 -1.6920373 -2.136453 -1.1315112 -4.82926 -3.1998427 1.445543 2.5022953 0.7179251 -0.9411768 1.2818094 -0.94835275 -2.1358542 3.4492779 2.4877243 3.806813 -2.1111956 2.2878416 -3.99932 -2.35765 -4.8088627 7.942476 6.219474 7.4666734 0.18720672 -2.4111369 0.024809163 0.02495215 1.0007856 -2.7842097 2.4075122 -1.4965897 11.084722 -2.3181663 -1.3755014 -6.7869153 -1.5237285 0.687013 1.6422403 2.4347725 -0.14932536 1.9571021 -7.63711 1.7536426 1.987187 -5.0245423 -7.5257516 -3.8636143 4.8194714 0.41959113 -1.9842707 -2.8885627 1.3778058 0.55071956 -4.6638975 -6.216879 -4.743652 -0.27283865 6.2843738 -4.4098206 3.401012 0.07287808 0.26945817 6.5670323 2.1062746 0.22296992 -5.686648 -1.3229971 7.626323 -7.009291 4.2702193 8.542773 -2.2934191 0.47646144 5.5411053 0.19675976 -7.96873 -0.13364898 6.98436 2.5018141 -3.9768271 -3.5687516 5.9502087 2.6759584 -4.5806117 -1.431385 -1.3294629 4.516329 10.308877 -10.3155985 -0.5812467 0.75660837 -7.520516 2.5334785 7.9785447 -3.656246 -13.287922 3.5182214 -2.8203912 2.0592797 5.623317 2.11099 0.3746446 -7.814843 -2.0714447 -0.9667149 -1.9265697 -5.6801667 7.2966166 -1.9858161 10.409243 3.5519896 -0.32668474 -4.45998 -2.231551 2.1528137 5.752509 -2.099714 1.0121467 -3.3245304 6.0806484 1.3263764 -8.133069 -2.1316247 5.9044867 -1.2773901 -7.9008636 -0.72376835 5.7570586 0.5857009 -4.8978124 2.8259249 -0.80676156 4.0271454 6.1147385 0.8081241 -0.665457 -1.935659 -5.682592 -0.5758773 3.3821921 0.02814823 -0.09333552 -2.4825318 1.4153244 -8.163886 3.3474813 2.3747838 -0.43047938 -2.766181 -1.3491187 -1.4178976 4.707432 2.3872604 0.48852792 5.1561174 0.74008965 -0.19850335 2.3224587 2.1709657 -3.6877012 4.30686 -0.034546934 -3.4315202 2.3300514 -7.3529053 -5.6398916 -1.5776333 -8.997368 0.37930015 5.367796 -1.6947076 -2.2741573 -1.5430658 2.3945343 9.223507 1.0593677 -3.7226534 -1.0172288 -0.05929045 -1.2363417 1.7591215 1.2618597 -1.799196 0.9057369 -1.9783655 -0.80194736 -1.3997751 3.2421305 -1.6731195 -0.193268 -1.312873 -3.7372632 3.320095 2.0543225 7.908694 2.5271556 2.425404 -5.484032 -1.8656918 3.8453255 -4.109298 0.3010078 -3.974824 0.43314487 -4.049301 -4.6529665 2.9419055 -6.0644145 0.95422363 1.3650681 1.1407433 2.8857026 3.4846015 1.6508493 -3.3016002 -2.5688941 7.9781895 11.398895 -3.4761598 3.4657605 4.794437 1.4453319 -0.20364365 -7.4437537 -7.006153 -4.935378 7.0766573 8.770888 -3.172956 2.9066494 1.216039 7.450994 0.3094879 2.7803383 1.0051293 6.536827 -4.4595175 -0.22129872 -6.983662 1.7013011 -1.6331012 1.6358281 2.9468515	Fenoterol hydrobromide is the hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It contains a fenoterol.
3024	-0.44427028 -1.5085027 -0.404423 -0.22800721 -0.68918335 0.41278344 0.9687506 1.3473679 -0.70416594 0.8183817 -0.5060252 -0.56986856 0.19040094 0.17510661 -0.0065784603 -0.26587138 0.71315205 -0.102494664 -1.289162 -0.3060106 -1.6650856 0.32692218 -0.23306665 -1.1623695 -0.5780684 0.3006517 -0.8376893 1.4758162 0.3639933 -0.23250741 -0.595068 -0.09783281 0.58305585 0.54471475 0.9222618 -0.09073444 -0.16486472 0.19442928 0.3405616 -0.05173201 -0.25037634 -1.9681422 -0.36169064 -0.7813909 -0.8350638 0.048078306 1.0722307 -0.25935277 -0.15906468 -0.0018283203 0.51325506 -0.121369645 0.6431936 2.0435653 -0.2825336 0.23677461 -0.30926466 -0.32016516 -0.10140796 -0.61584395 0.00836982 0.14355132 0.37945554 -0.14591831 0.31086123 0.37150052 0.39098448 -1.2869341 0.55779797 1.0147862 -0.06271694 0.4085092 -0.52680576 0.18578352 -0.62963855 -0.11226085 0.8086432 0.1651679 1.802938 -0.29401758 -0.2748915 -0.40162876 -0.5207856 0.6321254 0.15799482 -0.78366834 0.58033746 0.23620051 1.1113998 0.17023084 0.45012048 -0.5777433 0.11529796 -0.9980463 -0.23786992 0.7083772 0.060013935 -0.7707031 0.69112605 0.5804615 0.59254897 0.41437575 -0.60224473 -0.9650923 -0.43906617 0.42447346 0.36671382 0.62333465 0.30910105 1.2060931 -0.67512506 0.076769054 -0.67367244 -0.06022816 -0.30228013 0.23011836 -0.051560327 -0.021889038 1.4118139 0.9902391 0.09189001 -0.53426594 -0.85147786 0.020481013 0.045630604 -0.7832241 0.25639722 0.40094477 0.026538357 0.9740018 1.0371109 -1.972141 -1.8769003 0.59455115 0.8248455 0.53572595 0.7081627 -0.78377414 1.2752895 0.117773026 -0.9069731 0.42114532 0.21196888 0.9963123 1.0480837 -0.73364085 -0.9580914 1.6812688 -1.2143434 -0.15313043 -0.416224 -0.8896051 -1.3116819 0.2167368 0.2632174 -0.3576225 0.33286837 0.34600073 -0.3245662 0.52156866 0.27110264 -0.44251317 -0.746262 -0.056486845 -0.70944023 -0.6273935 0.31637925 0.58373773 0.15495323 0.6052493 0.42981344 0.60638916 0.87270314 -1.374033 1.1313294 -1.1859438 0.48514786 -0.24773937 -0.8446355 -0.06377007 1.1796 0.060561683 0.734716 -0.19579571 0.94251215 0.2905571 -1.117295 0.7221026 -0.029232364 0.23129384 1.2273104 0.2836237 0.046466853 -0.45998546 -0.68951094 0.33730623 0.5366343 -0.17574672 0.4915107 0.45734215 -0.013850078 -0.6979352 1.7518909 0.09328362 0.024068154 -0.73174506 -0.6941476 -0.5310374 -0.79682094 0.34487754 -1.6727751 1.5671656 0.5134815 0.23064636 2.1716795 -0.49525046 -0.76750183 0.10282284 0.5932096 0.70144105 1.2905266 -0.55605173 -0.19287017 0.6861448 -1.0640687 0.47226304 0.16839567 -0.99933755 0.8128547 -0.5615889 0.9051095 -0.020631671 0.5120598 0.7680695 0.22346178 -0.24884316 0.086329445 0.6348025 0.33772177 0.49148566 1.1275196 -1.6196556 -0.68401414 1.0698725 0.104213536 0.22520377 1.0078454 0.16029985 -1.1673182 0.7534486 0.5575794 0.29063442 2.1133053 0.2589473 -0.48814368 0.44370556 0.6556109 -2.1496978 0.7576348 -0.84113073 -0.2708137 0.39073047 0.021563336 -0.55888563 -0.8098259 -0.25975037 0.10558158 -0.10853756 1.0642042 -0.4023825 -0.009742111 -0.79402465 0.74588895 2.2548306 1.7699575 -0.7028059 -0.13965173 0.5329679 -1.1012158 -1.4838467 -1.4920853 -0.92348254 -2.7110372 -0.7743499 0.44645554 -0.9580363 -0.64370716 -1.0434163 0.4550599 0.2593422 0.8469668 -0.053613007 1.3790518 -1.1440849 0.7544619 -0.825778 0.80093044 1.4538813 1.0826399 0.13533045	Dibromomethane is a member of the class of bromomethanes that is methane substituted by two bromo groups. It is produced by marine algae. It has a role as a marine metabolite and an algal metabolite. It is a member of bromomethanes and a bromohydrocarbon.
117	-1.3794143 2.8555841 -1.4867008 -0.68465614 0.83655214 -4.1085687 -2.670648 2.191648 0.86259323 0.5515243 0.2857252 -3.044301 0.81709224 2.1222808 1.6745524 0.12564456 0.8262547 0.31289655 -5.5120964 2.2213006 -2.0136535 -1.7458167 -2.0414 -2.2928843 -1.0482622 -0.86830527 -1.2271111 1.3507013 -1.062446 -2.516971 0.2863687 0.040858205 1.7584838 2.2157383 2.378655 2.425234 0.04001738 1.6104175 1.971346 0.20848384 -0.9056609 0.86107475 -1.1671968 -1.5074803 -2.0203643 -0.3640317 1.1473222 0.44985372 0.16891655 1.3469397 2.0156102 -0.46018845 1.1472378 2.1123774 0.25232837 -1.619885 0.06549436 -2.0915651 -1.350281 -2.2347815 -1.1858333 -0.51584136 0.9091659 0.9915502 -2.9797122 1.1094726 -0.27739924 1.4136345 -0.91822946 1.841982 1.4376613 1.1747352 -2.63601 -1.9792552 -1.4017181 0.19766715 -2.9426875 1.1441141 2.29385 3.6739194 0.6314314 -1.0120666 0.7627305 2.9867678 -0.46851134 0.2725135 1.2434616 0.5213241 1.2591054 -1.4820068 -2.0114658 -0.820468 -0.19305405 0.3868379 -0.8539686 0.5819393 0.118420556 -1.2574297 -2.3425791 -0.8728531 -0.19253445 -1.4067109 -2.8507624 -0.7756356 1.5140294 -1.1567563 1.8689079 -0.83133185 -0.067875326 1.0437615 -0.54208875 -1.4583474 -1.5048347 -1.6567167 3.2877212 -1.673671 2.1689982 1.4645153 2.930513 2.7406495 1.9451606 -0.93979114 -4.068831 -0.20144744 2.8419304 -1.2928072 5.1699204 1.3152012 -0.26187357 1.8700359 2.7475183 0.9099135 -3.8029437 2.3998408 5.143918 1.2861058 0.11907727 -1.8909515 4.7800665 4.354435 0.30887434 -1.8661182 0.4172049 2.9585507 3.8572323 -2.8475754 -1.4168608 2.6962576 -4.3175893 0.8614309 2.470995 0.36777946 -6.073783 -0.45211765 0.05845511 -0.6170261 4.4365244 0.77040935 1.9145181 -2.7416048 -0.7811167 0.18595326 -2.703265 -1.3878381 1.7995799 -4.5625963 4.522194 1.6357476 -0.40729284 -0.79499114 -0.95134026 -1.0769721 3.6105232 -1.769972 1.8365111 -0.24853775 1.3601004 1.0772057 1.060117 0.1613279 1.8966264 -2.189111 -0.3299737 -1.6248295 3.9760673 -1.31058 -2.3488758 0.7578322 0.24298596 -0.3966873 6.4222054 0.6951439 0.09242657 -0.41273215 -3.0053911 0.12641002 0.6241871 -1.9382362 -0.24623728 -2.152627 0.71395385 -2.9891267 2.2365444 2.0294244 -0.6506265 1.0441612 1.9691869 -2.0850046 3.6235666 2.7503889 -0.08228837 3.8829741 1.4091718 2.1603055 3.6554015 1.4502907 -0.22674969 1.959044 0.19415154 -1.1496363 0.310678 -3.7907724 -3.0818338 0.71888113 -3.9626827 -1.4814662 0.66874903 -2.0265732 0.4956953 -2.1197107 -0.9213032 3.3009436 -0.7617155 -1.131043 0.04856128 0.50460476 1.4045646 -0.5171642 0.70498097 -0.24910016 1.2594359 -2.6766927 -2.3926582 0.39996874 0.53561074 -2.39883 1.2351351 0.07244022 -0.25644022 0.26208457 2.6587458 1.3139142 0.18371733 0.50452834 -1.0742629 1.7894348 2.0097153 -4.9891834 0.77869534 -2.010494 -1.3777182 -1.9252263 -1.6181062 1.0238863 -2.315694 0.019504383 1.1829561 1.6487427 -0.06656797 0.2744692 -0.031707108 1.9602115 1.7148193 3.054912 3.3568912 -2.109603 1.9510806 0.23874518 -1.6141777 -1.1269685 -0.92916894 -0.9470891 -0.2969879 0.936744 1.0434421 -3.3265605 0.60402787 -0.08344831 0.505943 -2.8129506 2.655428 -0.840998 1.5440284 -1.4196928 -0.4992876 -2.5157235 0.39921534 0.4904472 0.6554447 0.7112491	5-aminoimidazole-4-carboxylic acid is an imidazole-4-carboxylic acid compound having an amino substituent at the 5-position. It is an imidazole-4-carboxylic acid and an aminoimidazole.
135514797	-1.9225341 5.093592 -2.3651972 -2.2460382 0.32308665 -3.5587661 -7.594556 1.1194961 -3.9338384 4.31831 5.8460827 -6.7979374 1.7208092 9.00058 4.4693537 -1.9925246 1.8447276 0.07298456 -8.725193 3.9760783 -3.2309384 -0.05364822 0.25647044 -5.3824687 -2.8575668 -0.66248864 -2.505427 5.142189 -2.4922698 -3.2880945 -0.6702291 2.1097448 2.9517117 3.2181816 0.8276884 3.025691 1.2035325 1.72241 1.8392565 -1.1919906 -1.0651627 2.336652 -2.1390147 -1.5703349 -1.1430804 -3.8434503 6.2336307 -5.440837 0.1720665 1.8962876 5.1237807 -0.6376972 3.6779704 3.2949538 0.7086102 0.231307 -3.9657612 -2.9600813 -4.2294893 -0.13060829 -0.37046516 -1.8728969 -1.3022102 2.4642353 -0.9525531 -0.83241343 -0.80464417 0.09272418 -1.7639296 2.8581512 1.462507 2.2031171 -3.9561977 0.46823305 -2.2636805 -0.19711451 -5.9538836 5.120025 4.728683 5.3752737 1.538823 -3.6435432 1.650053 1.3515999 -2.088813 -0.28104943 -0.41638207 -2.5054712 6.0976925 -2.8697608 -3.549003 -5.968964 0.7744012 -0.039611533 1.5270463 0.14971235 -0.35529783 -0.6749704 -2.1066759 0.6866255 -1.493904 -4.297433 -4.6315913 -3.087675 3.2542057 1.1954619 0.892333 -3.2386389 1.5504003 2.1102645 -3.2391224 -2.1370249 -5.8740478 -3.5493615 4.594359 -3.3583062 1.9849794 1.0127075 1.8602655 4.0771317 3.9371204 -2.8057537 -3.4281266 -0.94711554 8.003272 -5.7727 7.1847916 4.3142915 -1.2882925 1.5842434 3.1175575 -1.0072279 -5.4443827 0.078443944 5.678457 1.6353124 -1.5774107 -4.6754565 1.5124537 3.8262033 -3.4927843 -0.7673824 -0.8692436 4.3226237 7.287654 -5.1163344 -2.22242 0.9168721 -7.3808618 1.608459 7.3419724 -3.9435139 -10.240694 1.5855188 -1.1119783 -0.33899206 1.6914352 1.0355244 2.602744 -6.7918434 -1.1238213 0.048949778 -3.655316 -0.5300022 6.3028092 -2.0145333 7.6391172 2.759988 0.78249884 -2.4692435 -0.5800587 -2.4125397 5.248677 -1.606016 3.3845704 -2.7480843 3.0628207 -0.40418142 -2.400489 0.2701751 4.5585294 -0.3588248 -2.752441 -3.6252918 4.998355 -1.1119545 -6.1802053 1.5469457 -1.0875579 -0.45721793 7.760546 -1.9175125 -0.4695053 -2.197244 -3.8716366 -0.8537176 0.8771066 -2.7003727 0.44662768 -1.8614453 2.9408574 -6.3451924 1.8667111 2.4084408 0.044184696 1.9175378 -1.9147025 -2.2515078 6.841551 1.5119424 -1.4400741 7.381721 3.9834137 3.264029 4.8826876 3.4639695 -0.358687 3.2778053 -1.2337927 -2.6252666 2.4873059 -10.280568 -3.6525016 -2.8320332 -6.524554 1.6882991 6.8141546 -5.381708 1.5109702 -3.2402835 -0.8254148 6.451596 3.0577822 -4.277285 -1.2675016 0.98291224 -1.7844017 -0.37769762 2.218773 -0.95061135 1.0917896 -6.5980887 -2.5268137 -0.6308931 -0.34518328 -1.0215869 4.0578136 -0.4938982 -2.3328052 2.0781872 1.2053515 4.1862917 4.858163 0.022781573 -2.6052675 1.4100845 3.649192 -4.5758038 -0.4406473 -5.733112 -1.0766574 -3.3914285 -7.0123286 3.0723352 -6.4261074 0.3955866 -3.087474 2.2848363 0.32154104 4.470189 -0.48635846 -1.3570292 3.2808154 6.9396877 7.8437533 -4.1767435 4.3622146 4.0940747 0.58080274 -1.0182766 -5.7570567 -5.6411805 -3.7299404 4.820742 3.9751437 -1.978695 4.104801 -1.4012318 2.8565397 -1.4687049 0.52683353 1.16695 4.1344695 -2.796964 3.0913446 -1.8986683 0.46975434 2.8167715 0.11004086 2.1232872	Caerulomycin A is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is an aldoxime, an aromatic ether, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
445963	0.6168622 1.2821712 -1.977008 0.70082414 -0.17573889 -0.81537473 -2.2909923 0.060382865 -0.012761267 1.063025 0.9499762 -1.8293021 -1.5251596 1.7807051 -0.97050714 0.25477648 1.9157859 0.2642171 -3.0882638 1.9591837 -1.1642057 -2.3153458 -2.8436308 -0.4968494 -1.5800127 0.26359493 -0.9495985 3.0022027 0.35618496 -0.6585925 1.6822295 -0.8168543 1.0053637 2.246916 2.930783 0.06436787 -1.3902494 0.9350097 -1.1048148 -0.6738045 -2.2570012 0.82855153 1.8991244 0.5914638 -0.59723324 -1.5858788 1.0104995 -0.7383674 -0.7813054 1.2265509 1.5639466 -0.6535899 1.3624814 0.5262711 -0.55195725 1.2258743 -0.61653006 0.8257456 -1.1342214 -0.8397936 0.9268021 -1.0834297 -0.09512304 2.4532273 -0.56405294 0.13379064 1.765687 1.924704 0.34748447 -0.13257761 -0.5999925 0.52976 -0.9060055 -0.9225193 0.8044638 -1.5117701 -0.9648565 4.489301 1.8546782 1.3366386 -1.5057822 -1.6725099 0.6019335 2.3098629 0.8079701 -1.8518376 1.1226722 -1.3897312 4.1973243 -2.0252194 -0.29643565 -0.7397352 -1.4550021 -0.0016331375 -3.0298524 0.64718056 -0.5042152 -0.15870114 -0.32559764 -0.19061014 1.2046639 -1.7970389 -2.753531 -0.7096096 3.3011198 0.59817475 -0.33835897 -0.78416544 -0.45191577 1.6586697 -1.433404 -0.18299198 0.06512809 -0.044403106 3.50074 -1.7964888 -0.15861881 0.2745399 1.7494675 1.6502664 0.1406878 -0.3034572 -2.328616 -0.17249146 1.5858477 -2.7545607 3.4160182 1.2346156 -0.94095856 1.4281747 1.1040097 0.47404373 -2.2611759 1.7113191 3.758301 0.40989876 2.590672 0.6983928 1.053544 1.618546 0.6148037 -0.7153294 0.14524888 1.532894 0.82328284 0.61270463 -1.4440734 2.9503958 -2.0893197 -1.130987 0.6596447 0.14840356 -1.0370382 0.18667562 -0.14004265 -0.04883331 3.044622 -0.12434392 1.0776738 -1.4561238 -1.8760443 -0.63166654 -2.5382369 -0.56965446 -0.027753666 -1.5767531 3.7494948 1.3681502 -0.82131547 -2.1222873 -0.45197666 0.58481574 2.1205812 -0.8761188 -1.0542909 -0.7405169 0.32303718 1.6482521 -0.64507073 0.81623435 -1.1749871 0.8885573 -2.0557551 -0.94985104 1.2973851 0.28653446 1.1684039 -0.76237 1.6315651 -0.07214177 1.8893001 0.324265 1.1277366 0.3569322 -0.96455216 0.99643916 1.2915992 0.31043422 0.38155308 0.6850026 -0.42616454 -1.21438 0.9645824 2.3028948 1.3933774 1.0160598 0.46177715 -0.40282857 -0.123408005 1.2407061 1.0645545 -0.032379687 0.3657217 -0.6731136 0.93465245 1.2764182 0.5147844 -1.6054918 -2.011201 -0.11866954 1.4880626 -2.542837 -1.3888284 -0.054758687 -0.6513468 -2.0196743 -0.7281322 -1.336143 -0.7646669 -0.29628742 -0.839669 -0.18228793 1.5825822 1.1514745 -0.099001095 1.303337 0.32295892 0.7590008 -0.017255023 -0.805791 -1.0092599 -3.072311 -2.2579525 1.1979321 -0.50697094 -1.074221 0.9824468 0.55564576 -1.75789 -1.0878663 2.1345234 0.7706556 0.5270362 1.9017892 -0.8410151 1.694547 1.5910358 -2.4945376 -0.2742916 -0.83596724 -1.5920484 -0.9685358 -1.2505605 0.48734635 -1.2541283 -1.4020755 -0.19774261 0.8807862 1.369455 1.8087376 -0.623544 -0.7131893 -0.04120639 -0.20064893 2.5634208 -1.2348897 -0.1153862 -0.54627335 -1.476516 -0.60978526 -2.6586905 -1.8932496 -0.3024096 1.7352872 1.015247 -2.7565346 -1.6833812 -0.2968344 1.4693149 -0.05086945 0.35160837 -1.9362283 3.081021 -0.32197565 0.3693238 -3.9249868 0.4926432 -1.0573661 -1.4862735 2.2903326	L-homoserine lactone is the L-enantiomer of homoserine lactone. It is a conjugate base of a L-homoserine lactone(1+). It is an enantiomer of a D-homoserine lactone.
53363843	2.3374217 4.614236 -3.3312778 -3.0919168 -5.034886 -4.288421 -5.4510903 -1.6155152 -0.20242192 1.9482411 7.9090886 -8.599077 0.8121735 14.231525 4.5838966 1.0103712 8.229186 -1.1744398 -9.64738 7.175933 -3.9833384 -6.79896 -2.476589 -4.307749 -3.7633736 -0.6233807 -0.8938755 12.486754 -2.1652746 -4.070322 2.4232738 -1.0206499 1.1813085 7.372946 6.776674 4.6612363 -0.1475873 2.783878 -1.556891 -0.026098406 -3.168424 2.9157941 4.858617 -7.2982864 1.0270451 -4.128454 6.0006495 -3.5637689 1.3040391 5.9370804 6.252184 -3.9093366 2.3691475 3.847056 -0.020228751 4.242873 -1.6180831 0.26756638 -2.329392 -1.4850152 -0.697815 -5.2975874 -3.2264478 7.923109 -2.2152953 -2.247545 2.2628188 4.462239 -0.10577285 0.9828462 0.17167029 2.703751 -4.1716976 -3.4936602 0.8813175 -4.3814783 -5.112923 11.406453 8.30051 8.618111 -0.74885494 -2.9613051 -1.467283 5.021269 3.0908062 -4.7410345 -1.2603972 -4.80452 12.809306 -4.3376064 -0.67803997 -3.1541378 -1.5589769 1.3928825 0.9593447 7.087341 0.032654285 3.1830864 -4.145273 -0.52971566 0.6944496 -12.3587675 -6.8884854 -1.2336419 3.2575989 2.3574224 -3.8422527 -7.380745 -1.9501902 3.0324485 -4.365465 -1.0625885 -2.5546148 -1.7637588 6.2070127 -4.1998377 1.170772 -0.13978153 2.5775378 7.0923147 2.8243766 1.6216524 -3.297317 -1.2721115 7.752793 -9.14823 9.078369 3.5013359 -3.3085377 4.8276186 4.8214645 1.157188 -11.717764 0.9603665 8.713765 4.3059564 0.35170633 2.2530913 7.7834477 8.424346 -6.7452674 -1.3227959 -4.428934 3.093511 4.02759 -7.8153996 -4.860779 2.4319515 -3.8376396 1.6748168 -0.5167264 -2.777841 -12.831062 3.8862681 1.298131 -1.4462633 5.545927 2.6719024 2.4221346 -6.3358765 -4.026081 1.2505082 -3.7905688 -4.0976486 -1.3350816 -3.0283842 7.467841 4.931816 -2.7188244 -2.677809 -0.7962661 3.773559 2.8265543 -0.17075834 -1.4832069 -2.8370142 1.1075952 6.348709 -3.508457 1.2884033 3.0700707 0.7714183 -6.912575 -1.7717775 4.3244877 -2.64225 -6.48024 4.419278 -0.21214157 3.8105311 4.852969 2.9850914 3.6860645 -4.1474514 -2.0437694 -1.7003112 5.0607643 -3.7363758 0.58031416 0.28747058 3.0836902 -2.0778067 3.875044 4.9978766 0.2402993 3.1563013 2.761625 -2.263234 3.2619 4.518847 -0.97592735 3.0858462 -2.034621 -1.965076 4.7126417 0.48877797 0.07187834 1.199065 1.0189285 1.0695064 4.407664 -6.226597 -5.0660267 0.18289948 -5.063608 -4.2574797 3.885509 -0.80162615 0.7713072 -1.1469208 3.6138031 6.206418 2.2539248 -4.4194336 2.1134386 1.0920665 -0.21079884 0.88180745 0.3799619 -4.402677 -2.7596226 -2.6024497 -3.5550451 1.2461712 -2.8102725 -2.2612321 2.3809233 3.6029234 -2.4295638 -1.5094347 1.4151485 3.5731075 2.7242212 -1.0671903 -2.2675924 1.7009871 3.2497075 -4.0052075 3.4092035 -2.2741416 -4.2086334 -1.4731739 -5.642794 2.0868747 -7.7908187 -0.7257645 1.4375708 -0.22957973 2.5876894 2.198299 2.292898 -3.3912323 -0.60907245 11.391476 7.293177 -4.4003243 2.6595979 4.3298364 -0.82613003 -5.378723 -12.091465 -4.090233 -4.5301514 4.9771857 3.9208605 -5.7442427 -2.4087386 0.8486718 7.0440016 0.9468663 2.9760938 0.74638796 9.984454 -2.3445656 -2.1065674 -9.005 0.46379566 -2.1542108 0.59848356 6.355961	Triptobenzene H is an abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of phenols and a monomethoxybenzene.
57339207	-3.185325 9.607963 6.3821816 -1.5639763 1.962239 -28.665268 1.694166 0.25045404 14.995211 8.250724 2.8532 -7.4941115 -15.075479 7.8580303 7.8868904 -3.5090225 5.455527 -11.009478 -31.996868 16.392902 -12.480272 -20.908503 -18.580074 -7.008244 -11.691782 6.498694 3.7159855 9.120546 3.0178206 -7.456156 4.2279534 -4.883167 2.908639 13.837968 27.019295 -2.0920718 -8.145748 15.555454 3.0692377 -1.9335842 -16.62164 0.61749095 -3.3784525 2.4060717 -4.04837 0.494408 -0.025473997 10.190004 -2.4364042 32.09076 13.756952 -7.4279017 17.370525 2.4293015 22.724737 -1.5211194 -7.095424 13.376814 -8.205778 -1.9266906 7.2037406 -10.0791235 0.2976552 9.600008 -10.08835 -0.98871636 5.060911 5.8080215 -0.04669781 -10.713286 -0.37230253 6.676126 -15.165053 4.9354362 -0.5608233 -9.430869 -26.958467 16.10592 -0.55801654 5.87758 -15.49966 -11.06116 -6.5353584 6.354335 7.494335 -6.347237 15.384135 3.4925382 11.344769 -2.6063225 0.5321839 1.8773915 -1.7300624 4.250249 -7.1992755 -7.1775393 10.299921 3.8798666 0.74398786 -8.825421 14.423348 -1.0191752 -20.633717 -1.1291938 16.511234 4.757708 -1.2208129 -1.1492732 2.1071427 6.867965 -11.826372 7.4910173 6.29174 0.65661997 25.335938 -15.112689 -4.696157 5.9848366 18.254951 10.624113 16.461817 5.091361 -19.02941 -5.376141 10.896365 -29.84471 25.708086 11.108887 -18.18469 9.585407 1.4926288 7.3526945 -18.184418 23.77273 29.902615 6.705263 10.311074 -6.5017524 21.992521 19.63938 -11.04254 -1.5619363 7.0135627 8.489174 30.721285 -7.8857965 -7.721346 24.821085 -18.92084 3.536942 13.103867 9.743269 -15.516523 2.255829 0.9764334 8.384749 28.803703 14.178834 26.86171 -5.2307434 -27.183977 1.3783683 -12.498485 0.14043042 8.631421 -6.412766 38.140514 11.286543 -19.681509 1.5008816 11.032449 16.471727 10.782352 -5.018199 -3.4556155 -0.17267554 18.120842 18.057806 -2.3820539 -4.912372 -14.829671 5.670033 -12.52694 -0.56691474 1.1938379 -7.9538474 3.6202097 -13.114335 8.547743 0.86863875 8.746557 10.676953 1.4325556 10.740654 -3.289211 11.4257965 1.1850036 0.8133991 5.135828 6.815898 -0.26646736 -1.8666131 9.09469 19.117775 8.49993 -1.200152 -2.4210296 1.7595434 -1.3774463 13.0448065 2.207494 -4.6925273 -11.281522 -6.6854014 -8.971996 11.741484 -2.1093469 0.15117493 6.2500496 -10.03404 -3.0589516 -1.0051037 1.0865833 13.948225 -5.781396 -15.86878 -17.177736 2.860449 3.3035321 10.125077 -1.3088868 3.2855353 3.8098264 4.6734977 -0.77761734 1.2884542 16.175907 -1.2203321 -17.606642 -5.910532 -2.7954738 -2.3108141 -1.1252747 -4.583514 10.523558 1.4492805 -1.7393775 -8.949203 -6.842886 -2.8721662 5.556224 3.6152225 -8.359269 10.739675 11.474781 12.927551 -0.53754807 -27.399622 -5.4944696 7.9209323 -9.085662 -7.045972 4.0207686 -4.8524456 3.8466773 -5.8054323 10.148737 8.888927 17.1124 -0.5637568 0.1779642 0.8300568 1.3797519 -0.3197147 23.049393 16.19799 -0.45847076 -11.465017 8.855263 8.331271 2.08203 -5.502256 1.3915834 1.1251277 15.53853 -15.765071 -10.662332 -5.52005 18.272099 5.560901 6.7620597 -10.7174425 24.83797 -3.7669861 4.805751 -24.270807 -4.128213 -7.798639 12.518954 4.7487535	2'''-acetyl-6'''-hydroxyneomycin C(4+) is a quadruply-charged organic cation obtained by protonation of the four free amino groups of 2'''-acetyl-6'''-hydroxyneomycin C; major species at pH7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'''-acetyl-6'''-hydroxyneomycin C.
60146	-3.2468793 4.989321 -1.781289 -4.3818297 2.8863523 -6.9803424 -8.954625 1.620297 -5.637484 2.6743345 9.587478 -9.661821 0.25594237 8.424596 5.759315 -4.0195007 1.2554135 0.27902463 -14.478042 6.916862 -7.003257 -2.0216172 0.41742453 -8.579495 -2.151342 0.8206539 -1.3153628 10.429916 -5.557458 -5.045973 0.82156384 -2.4810452 1.7873162 6.5731936 0.41029114 5.611256 0.29893157 6.548423 -1.0181006 -0.75723815 -3.4973822 2.1042259 -0.7782216 -5.1347694 -3.0306044 -6.346884 8.701859 -6.1363144 -0.52958786 7.063139 7.2150784 1.1721987 4.3981476 3.5548668 -0.6062261 0.047400318 -2.4657648 -3.4241931 -6.3330956 -3.431476 -1.7605851 -2.2889194 -0.5668692 5.3488398 -0.6851886 -0.16918695 1.7292941 -0.48687527 0.36235183 4.789724 1.016198 1.2008458 -3.3711877 2.9397247 -3.500155 -1.1409731 -6.3549232 9.692874 7.983592 10.778233 -0.07196483 -3.4603424 -0.86059505 2.0090337 -0.14198346 -2.7204838 -1.55584 -0.96819204 13.840777 -1.9997191 -3.4796975 -5.4466743 -0.8764775 1.0684342 2.584443 3.1825855 3.088597 -1.5530766 -3.7220051 3.5889835 -2.0285842 -3.0270517 -6.984113 -2.094805 1.8790556 1.9985322 1.5723484 -7.379267 1.9702153 5.505454 -7.1269255 -4.174372 -7.7877812 -1.5598732 7.4642887 -1.9580679 4.242373 2.9542394 -1.24108 8.062407 5.3620234 -1.2147579 -6.9909334 -1.5092345 8.9646015 -10.536149 9.667545 6.395714 -1.1087301 3.8052578 9.3070345 -2.352585 -7.6961017 6.265597 7.076402 3.1721613 -1.4364543 -4.0024524 4.319472 4.7951994 -5.8352017 -1.7835195 -1.7654303 2.9196334 12.369318 -10.309137 -2.7348785 4.3664975 -7.2555313 3.313713 10.021019 -5.047242 -9.627676 2.056755 -3.8850396 2.9486995 6.548839 1.6794624 4.6793857 -7.0480504 -5.134087 -1.8452498 -7.304704 -2.9325137 10.468519 -4.7575665 10.708926 7.0618453 -5.055174 -3.163482 2.1897852 1.889133 6.542793 -1.7320409 3.3270779 -3.64744 8.714989 4.4878964 -10.618306 -6.034712 7.181493 2.0276997 -5.6851907 -2.2029011 6.8717427 2.8503947 -5.4391932 5.079537 1.0472926 3.527737 5.9190207 0.8384147 0.7910424 -1.4770414 -4.3049884 -2.7868853 1.9542575 -0.40920585 0.550743 -1.6654398 -0.9685502 -10.731504 4.053102 5.8451767 1.0863252 0.28036848 -1.9543397 -0.087703794 5.3665137 5.6948915 -5.001612 5.800014 2.1137717 0.08567168 5.199783 3.401893 -3.5564644 5.092972 -0.72359 -1.8743061 3.454022 -8.610913 -8.979487 -1.3417848 -10.9341345 -1.8113298 6.7246103 -1.5316458 0.96705216 -1.340752 1.3731213 12.512427 -1.1711001 -4.566456 -0.97597694 2.843775 1.3405836 1.2948639 -0.0646608 0.027562186 2.1236455 -3.3812308 0.10085186 -1.3316957 -0.030803114 -2.262829 6.052125 -2.6175966 -4.529984 3.7135425 0.63243645 6.9821134 8.473167 -0.14137058 -8.309928 -1.3073125 2.8677475 -6.229681 1.1771902 -6.3518996 0.6366796 -4.6869555 -4.728672 2.8735847 -1.9843941 -1.5014051 -2.3007743 3.1171868 1.4304086 5.080197 2.058776 -4.8001585 2.48735 7.400402 15.002379 -5.343469 2.8302112 3.314856 3.600277 -1.3931338 -9.240587 -9.298414 -8.422626 8.63636 11.166389 -3.3410335 8.064457 -0.51173073 7.500162 -1.5368161 5.648237 1.1756341 9.279004 -5.2235184 3.2893157 -5.5529265 -1.2780608 1.9946452 2.1667776 6.4069843	Ent-tamsulosin hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of ent-tamulosin and hydrogen chloride. It contains an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin hydrochloride.
12741	0.66664565 0.9656115 0.41451472 -2.8972049 0.0023870952 -1.4081752 -1.0303576 2.3625867 -2.4741898 2.0325208 2.5570686 -3.5477111 0.84139603 -1.6657724 -0.77706516 -2.4434583 0.025429338 1.145134 -3.962938 -0.9046527 -1.8628478 -2.2905693 0.10417499 -5.18047 -0.6170815 2.201275 0.5514537 3.8284116 -2.440921 -3.0379832 0.15512966 -2.4588094 -0.30995387 2.494113 2.1413052 2.5419543 -1.9570651 5.4886174 -0.16929929 3.4475794 -0.5151181 -2.6793458 0.15447754 -1.5511179 -4.186647 0.078798875 -0.83265245 1.3698198 0.24813738 3.049404 2.9485917 1.0824704 2.3842716 3.106868 1.9643135 -2.2927084 0.9544009 -1.4581118 0.33261272 -1.3961265 -0.6979661 -4.4203734 0.91799676 5.1907215 1.3737929 0.7309382 0.23969698 -1.0710578 1.5776808 -0.024165124 0.35388863 -0.28291804 -3.0163589 1.9192843 -1.0250063 -0.20239875 -0.82625675 2.0635836 0.79259586 0.34914935 -3.0321684 -0.8083603 -0.121870615 3.1602619 1.5355887 -0.52753115 1.2612255 0.8157369 4.645903 -2.0857384 0.7356149 3.3293467 2.107672 0.4315228 0.068007156 -0.041793965 1.3062725 -0.03323085 2.1994767 2.082069 1.9891313 1.1554903 -2.1709993 -0.49444777 -3.7920537 2.3692665 0.40081143 0.12482941 1.2128904 3.7579904 -1.7657726 1.8832518 -4.005337 -0.78420323 0.1218063 -0.28938106 0.03318876 2.2153523 2.2073524 3.9035223 3.864828 1.5996084 -1.7249551 -0.4927914 1.0631742 -5.5615997 3.3015926 4.037685 1.0739261 2.9619532 5.1084867 -2.2614353 -3.0985682 2.5561879 2.8131714 -0.55070144 1.4435452 1.698252 6.7972655 0.99885404 -3.084485 0.3583417 -0.9758461 2.5305092 4.522876 -7.1649566 -2.0745327 3.94193 -3.388786 1.0910994 0.35638815 -0.17690985 -4.017347 1.7452371 -1.5623345 0.6778195 2.6201756 4.2254133 6.167372 -0.9597901 -5.06293 1.0113817 -2.2121534 -3.7852407 2.7436414 -0.016548172 2.3916326 4.4683766 -2.891475 3.058831 1.9839009 4.4670873 -0.48503637 1.4381082 -1.3720083 -0.56289035 5.96206 3.3420625 -4.928468 -5.608311 0.9490433 0.46859255 -2.577601 1.1028762 3.067389 1.8086092 -2.1031845 1.072705 1.5221429 3.394548 1.0806849 5.534726 -0.5398546 -0.39850405 -0.14764495 0.03249544 1.0572662 2.9304035 2.0389178 1.0605028 -2.9773684 -0.8520249 1.2639954 2.190514 -0.1981804 -2.8354242 0.68951 0.29783112 0.12275788 0.8490408 -1.8790687 -0.3668851 2.318833 -3.9050882 0.9199212 -0.2054428 -2.865408 -1.1688472 3.260574 -0.8981756 -1.3576962 3.5900602 -2.9683344 2.2716944 -7.32762 1.6905117 -1.7030147 0.7767595 -2.9392548 2.621888 0.37426007 0.7838983 -2.7984464 -2.7130065 0.65769017 0.9982141 4.0779924 -0.27596995 -1.8705093 0.024011552 -0.22395813 -0.08254227 1.5947254 -0.871717 0.8649106 0.64009213 1.5489789 -0.56405956 -2.1525733 2.5786884 2.5562642 -0.35117134 -0.7011145 0.6178732 0.34466136 -1.2979622 2.527042 -2.2259865 -2.543858 -2.2540147 0.88435334 -2.949882 -0.7521312 -1.9014233 2.1094599 0.9192027 0.22540364 -2.4428723 3.3408341 -1.38905 -2.1741643 -2.1122477 1.4751798 2.0868487 0.052376896 3.3400397 -1.9703498 -1.1711239 2.7960958 -1.5491605 -3.6383166 0.51135063 -1.064616 -0.9503436 3.435921 1.1809229 1.0837022 -0.6146474 3.1232889 2.2751288 4.494588 1.3554301 2.7162971 -0.4260084 1.1886499 -4.121004 2.3975697 0.101151995 1.7714084 2.5580585	Decan-2-one is a methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a decane.
60822	-1.8976661 24.956179 -8.208459 -18.932262 1.8884679 -26.547745 -24.402266 13.56002 -21.37037 7.074346 17.151318 -25.15549 -1.4599943 19.72063 6.1054907 -12.548662 4.9794445 0.12416987 -30.970991 18.869738 -24.448614 -10.670516 -4.2153897 -27.955572 -1.8550004 -3.6063423 4.1661634 22.663618 -8.07829 -19.823101 -4.5117836 -9.604443 0.3168323 14.39126 3.4455826 19.880827 12.634233 10.825991 -5.880938 7.2006083 -13.194431 4.461553 6.9406233 -12.014019 -17.430563 -6.290095 23.099365 -11.221569 -3.531343 13.940298 28.973324 8.141587 11.4224415 11.567223 -8.253266 -5.494527 2.0749438 -16.042002 -17.2849 -5.2640095 1.8716061 -10.0396385 5.0083704 12.189941 -2.401383 12.371971 3.109829 -0.66656244 -6.3100767 10.020495 3.3428261 13.944902 -13.881924 2.8276138 -14.272776 -2.329236 -11.388356 21.081768 21.05876 28.007645 -0.7408061 -12.4626 3.0374858 5.636248 -1.8124454 -14.580328 8.60427 -3.4101543 33.398895 -5.45617 -10.70036 -21.607164 -2.2553434 2.4225523 2.0450966 12.997079 -2.2291436 -1.8783373 -23.642982 7.281102 -2.1129687 -12.021376 -18.787477 -14.038176 5.005567 3.339385 -4.6164966 -7.234232 -0.15979594 9.83062 -12.830671 -17.368689 -20.852636 -7.972418 17.686857 -14.669037 9.771662 12.075664 2.9593518 22.21892 8.578147 -4.859988 -18.492424 -0.6462707 20.41398 -20.759281 20.691042 28.288668 -3.1610298 1.0303571 31.063683 -1.5815563 -31.014505 9.099242 21.738377 5.307895 -12.173145 -15.685662 14.241034 10.813799 -9.960558 -1.3734249 -3.9441924 16.541473 36.586697 -30.808441 -6.101888 8.791664 -19.593878 7.1133895 28.797674 -21.373413 -41.428936 11.52258 -6.331527 -4.801802 14.498345 7.4891124 6.483419 -24.164274 -10.540581 -2.1768591 -13.203301 -14.514917 17.76991 -14.612421 39.432716 10.354696 -9.975376 -5.4947686 -5.8765583 0.94847274 23.102745 -2.8919377 10.526782 -14.289238 21.098806 6.0137153 -26.375174 -14.934652 31.701914 -0.108674556 -19.450382 -0.21278737 15.158496 5.0612698 -27.40964 15.843384 -0.8457167 11.74619 27.857641 3.3690577 -5.0185037 -11.36961 -17.853699 -9.60902 11.9491825 3.818618 -0.12192632 -0.9730329 3.1268082 -28.594278 3.6579027 10.612648 2.8649354 1.9693269 3.713265 -7.480363 24.572414 12.080958 0.11571436 22.899714 5.8440914 6.400285 16.06293 3.9589179 -15.352956 6.4794087 -1.358973 -10.672351 8.453267 -21.988457 -21.256721 -6.421166 -35.30756 5.158888 18.178654 -3.637756 -0.054124936 -2.744553 7.0622377 32.7417 3.802497 -12.794531 1.3077075 -3.2814822 -2.5768385 2.190847 1.189202 -5.810298 2.213986 -13.9612465 -11.775675 -1.1773068 8.189587 -8.968959 10.5365095 0.16153139 -21.227133 9.389851 14.741008 23.124199 18.09569 0.5850265 -18.11044 -3.6090226 20.708609 -12.639085 2.2527084 -19.433895 -1.2786806 -12.695815 -15.6810665 9.777797 -17.043108 2.1635194 -3.7006598 1.6410677 8.720371 8.6698065 9.494977 -6.3345847 4.152552 27.0269 39.430084 -10.901762 9.553689 14.182715 0.48838645 -4.8996935 -29.945957 -18.077524 -14.231337 23.010397 18.7938 -4.9624925 11.834246 -3.4670653 15.16718 -4.037513 12.714684 7.2530775 27.597471 -18.29908 5.325087 -26.543228 3.605967 6.301242 5.6157093 18.58351	Atorvastatin calcium is an organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio. It contains an atorvastatin(1-).
1388675	7.0908394 7.661036 -3.4521623 -2.0908635 -2.647901 0.16383505 -7.3673053 1.2162371 -5.5816784 3.0033288 5.363446 -5.8433766 -1.878946 10.574249 -0.36389107 2.9384935 9.784725 2.3714542 -2.8949707 5.462162 -6.009873 1.1120119 -5.8967233 -4.28074 -2.3301513 1.971503 0.4519261 10.74003 -1.1516017 0.17588975 1.8177575 2.42361 2.8075984 5.4179044 5.209368 -2.394684 1.3277378 0.04819247 -1.916201 -2.043717 -5.490451 2.1129713 7.2532744 -1.3630059 1.1189421 -0.8032619 5.8857985 -4.362966 -2.1230721 1.4357699 3.7276387 -1.3325632 0.51919776 0.51682097 -2.527619 3.932431 -1.9049859 0.7655302 -5.364519 -0.4154505 2.8181028 -2.0664763 -2.9550943 5.6635523 -0.14747876 0.12130579 -1.4759218 3.374623 1.6221344 -1.874543 -1.8507646 3.2403495 0.42821735 -4.154346 2.9834745 -4.1967154 -1.0209782 11.888086 8.113697 5.142274 -2.2027252 -5.4671416 -0.20225988 5.4000144 3.719312 -5.361185 2.0548549 -4.776749 13.504747 -6.987565 1.2604451 -5.6800394 -3.9042125 1.6642314 -3.4936676 8.034169 -4.496864 -1.6397266 -4.800631 0.94486785 0.4944504 -10.71463 -8.828028 -1.4626778 7.614235 1.7258005 -4.037266 -4.7744117 -3.451953 5.27614 -2.7843554 -0.770463 2.4215732 0.34507668 10.103482 -8.392975 1.0510831 -0.9463452 5.452207 7.090764 -0.45198923 0.6121363 -6.375002 -1.0998024 8.645514 -7.799451 8.17572 4.0945125 0.21122465 6.362587 3.8919444 2.3748693 -12.786877 5.213001 10.966989 2.8281868 3.6055443 -0.87356734 1.7709556 7.2278514 -1.8270646 -1.6642072 2.0019002 7.050325 2.3023205 -0.9575335 -4.4830065 7.6239586 -3.792797 3.5764203 0.38888475 0.5111418 -7.5571856 0.20561475 -1.4018049 -3.4329166 4.869261 1.3556721 1.8007964 -6.6590343 -3.5785587 -1.2727922 -9.562162 -4.2225466 -3.7065742 -6.914023 8.40112 2.9324007 -0.19189742 -4.2912145 -6.894171 -1.8581864 5.8509912 -3.193371 -0.20823187 -0.8291356 -4.2061253 3.2937727 -2.9292796 4.72683 4.8679442 0.81049365 -4.7855825 0.36605453 5.9216576 -3.377284 1.3540764 -0.18864006 -1.9153386 2.0978043 7.629624 1.4618862 5.1847982 -3.8008552 -6.261222 0.7545935 1.9029597 -2.6718032 -1.4245118 1.7925192 7.9357214 -3.6947849 2.773371 3.2147756 4.003194 6.4522886 0.8070765 -0.61856407 0.67769045 7.1068444 1.4076298 2.0235085 -0.3588308 0.82905924 7.448493 1.5182779 1.8796346 -5.4309626 -4.765039 1.219467 7.749005 -8.478011 -4.2074385 -6.5157137 -1.9011011 -4.0097547 1.6046984 -5.475811 -1.1851455 -0.21132775 -3.3220515 -0.50674564 5.374884 -0.049377203 -0.53130996 3.094571 -1.4894159 3.1059446 2.9969687 -3.4296513 -1.3748405 -9.537562 -7.634773 2.0048869 -6.1269917 -1.1061654 4.1494236 4.679775 -3.0881727 0.57563806 5.342343 4.6743836 5.841208 1.3434371 -4.677205 5.038891 5.809415 -7.2700706 0.75701547 -6.8138995 -6.7361455 0.7412317 -6.04783 3.4809391 -11.102373 -2.4873576 -2.6928425 -2.4566693 5.2689657 6.683868 0.83843553 -1.1855384 -1.9027727 7.0390215 9.31695 -6.9145093 -2.0062842 -1.346431 -5.0577793 -5.315013 -10.292161 -7.885816 -6.1246953 3.3973174 0.7739302 -8.455729 -2.336304 -3.7130306 5.8280087 0.5270113 -0.23624246 -2.174501 8.889531 -0.40301204 0.63714725 -7.127709 2.2525852 -3.028718 -2.0533056 5.7400374	(S)-tetrindole is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (S)-enantiomer of tetrindole. It is a conjugate base of a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole.
19770548	3.1023002 4.5353227 2.635754 -10.531827 3.6552293 -6.1307473 -2.8746004 8.503825 -7.732778 4.2910066 6.7753572 -12.878315 0.05716741 -5.192809 -3.0838838 -4.9981346 -4.152241 7.7569733 -12.039555 -1.5213565 -8.11391 -4.8988805 0.3573824 -19.31562 -2.720756 11.804902 0.5746947 10.515092 -7.924617 -6.0311146 2.5451803 -6.8629317 -1.669494 7.49603 9.037284 8.432203 -8.651968 20.616577 -4.368779 9.844964 -3.6563835 -14.125653 -1.0763584 -2.33338 -13.401643 -0.7289423 -4.803356 5.4368043 -0.5374068 10.614892 9.008098 5.632172 7.8674912 7.1236987 6.3135066 -11.265073 3.1274378 -1.3027083 1.6166012 -4.4735107 -3.202529 -16.262388 2.2491524 17.945045 10.469329 0.14016035 -1.9373695 -2.2587798 3.0788872 -2.7637694 -1.4167763 -3.8268042 -4.9134064 9.491229 -3.0198805 0.9115774 0.43999928 8.501299 1.481904 1.2582862 -10.549877 -2.2821364 1.5645584 9.412232 3.4029846 -0.7729654 6.6424437 4.4817767 17.850258 -7.797368 4.1174173 9.598451 7.525079 -2.9420664 2.2077353 -1.6351773 0.7787259 0.045390762 7.5618424 12.186628 8.228429 7.6550646 -7.2264543 -1.0050658 -11.933587 8.155438 2.3486216 5.091281 5.625771 12.607866 -6.54006 9.39975 -10.426676 -2.6046934 2.9964962 -2.6759129 -2.4290328 5.6429048 8.824677 13.755977 16.283688 7.122695 -11.872691 -0.7214114 4.3795977 -19.165283 8.431781 14.5189085 1.5700655 7.3780937 16.183205 -10.427008 -4.998455 5.633286 9.2378645 -4.377966 7.2189198 4.670558 18.59528 -2.809592 -11.44663 2.0784302 1.1639013 6.996752 15.95705 -20.737494 -7.7365055 15.696835 -11.356711 2.6012657 5.2964635 -0.39737558 -8.749588 4.7036805 -8.555428 5.836113 8.704625 15.042444 20.126396 0.2999347 -12.13666 2.5494008 -8.404365 -10.533335 11.25 3.198632 8.413744 12.59281 -5.349893 11.005148 5.587617 12.435313 -2.328557 0.11830033 -4.145964 -1.0140127 19.086628 7.297927 -18.834904 -19.701658 0.9501551 1.9999294 -6.690658 1.9575704 10.324198 6.732057 -2.1076872 0.7893135 8.676167 13.495869 2.947256 17.73448 -6.19982 -0.06616269 -1.1729374 2.7183115 0.14470012 10.0652 7.858807 2.4966207 -9.2434435 -1.5187643 5.0693245 4.821822 3.454173 -12.975104 0.46377352 -0.11744949 -0.5185422 0.75576186 -5.646158 -1.3340333 7.5912595 -13.315304 -0.9867278 -1.7018569 -10.876927 -1.6769269 12.288868 -6.8844786 -5.177506 7.6705165 -5.997462 6.7626386 -26.3034 2.5363529 -7.4270816 0.48300844 -9.532887 11.856889 -0.9031942 2.7336757 -7.967947 -5.903378 0.91104007 -0.16338837 15.814656 1.6281934 -6.26377 2.3647003 -1.8292886 -6.0504537 5.5119314 -3.8874173 6.321723 6.5450053 3.4251647 -4.5426426 -5.8207064 10.933752 8.131964 -1.5989698 -1.783179 3.7924256 1.7406188 -5.055455 7.8625135 -11.659109 -10.569494 -5.3339763 1.1068056 -8.02403 0.15172303 -6.072888 8.2499275 -0.6443261 1.0942249 -10.877128 11.190146 -4.3363056 -7.4114814 -6.1265883 0.016052194 2.6690025 1.1899014 16.426805 -6.482166 -7.074994 11.049604 -6.605639 -7.633654 -2.5761626 -4.435109 -4.25808 12.712252 5.085323 1.9078728 0.32591802 9.156524 8.244947 10.665048 3.454266 8.493613 -0.05772189 4.699841 -11.868463 8.551708 -1.2210685 6.383771 7.9969625	1,2-triacontanediol is a glycol that is triacontane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a triacontane.
22806751	-4.0822854 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.0062501 -1.3591614 14.638874 5.3996816 -0.9231515 -6.0234466 -12.200286 8.756712 6.3232236 -2.5095985 7.0222683 -10.966164 -29.286901 13.41009 -7.222479 -19.114212 -13.304019 -5.5901084 -10.705181 2.9260437 2.762328 7.3913894 2.3439796 -7.5101843 3.1977031 -2.203375 3.496923 10.744497 20.903564 0.062006533 -6.465282 12.074795 2.6240878 0.23919427 -13.3975935 4.866287 -2.452986 1.0451944 -3.6088533 -0.33702412 -1.2307552 8.393178 -0.94498104 25.743155 8.528451 -3.805977 12.496151 1.0733018 18.880363 0.6982917 -5.14397 12.360323 -4.4577813 -2.2638142 5.4925036 -8.74882 1.5324728 6.642248 -7.719478 0.08006227 5.531037 5.6654286 -1.273744 -9.572797 0.93728596 5.458817 -13.257963 5.241105 0.16478497 -8.437256 -20.86592 13.381434 -0.55451584 3.089849 -12.092164 -8.626249 -6.656742 3.8599687 6.7285895 -3.0060112 10.878834 2.4383729 9.429406 -4.029634 -1.9613472 -0.3249045 -0.6925771 4.315266 -2.3842952 -5.3922048 10.256591 3.9656644 0.72986823 -4.860983 11.875863 -1.7351129 -16.51478 -0.48805994 12.0031185 5.12654 -1.9021238 1.8946209 1.7145023 5.8472056 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.568654 6.762232 12.364366 9.582102 10.984679 4.100371 -13.258139 -4.7156377 7.8597374 -23.407621 19.976976 9.593919 -15.741707 9.862035 -0.2786036 5.4093857 -15.581991 20.227379 25.693577 5.2896395 6.0373793 -4.4490833 19.030933 16.914507 -9.890274 -0.34179822 4.348267 5.021043 25.96213 -8.456984 -9.700876 19.354746 -15.776575 2.3042502 10.404734 4.997123 -11.871935 5.2699647 0.0022070557 6.0942802 22.427917 11.383111 23.645147 -6.0285125 -22.11238 1.8272749 -10.332725 -0.6601865 6.812884 -3.0108464 33.591618 9.679065 -13.573998 -0.47701573 10.014899 14.312222 9.46001 -1.9652603 -4.0343785 0.6877921 15.077981 15.443545 -3.790257 -2.223236 -13.323674 2.4513218 -12.180429 0.18988459 0.81340647 -5.066168 3.2420392 -9.473843 4.2081285 -1.1483358 8.138586 6.557308 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.7759278 2.7063072 1.3729846 -1.6827173 6.6733646 16.413021 6.094939 -0.8205463 -2.7360284 1.0356522 -0.16352391 9.397953 2.6766682 -3.0443761 -9.132294 -4.61398 -6.4605145 10.181457 -2.1823425 0.64345163 5.343805 -7.3780084 -2.6423876 -1.3240211 -0.7370986 11.628705 -4.955344 -11.80941 -11.588409 3.698904 5.5635366 5.5592947 0.24041916 3.015565 3.2119539 2.2214336 -3.4039211 1.4280181 12.574446 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.4862742 -2.676345 10.286442 3.217907 2.3554404 -8.365422 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202234 7.8581076 8.024249 10.222732 0.37195718 -17.405172 -7.5749545 5.34372 -9.22129 -7.083267 2.5432773 -1.3672324 2.1023624 -4.260202 8.572321 6.5475693 12.396719 -2.1797633 1.3537796 -0.11900788 1.3913435 1.2485521 18.026773 16.547596 -2.1063724 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.208713 0.88001144 11.631991 -10.799934 -7.411914 -5.171429 14.965666 4.538405 5.6419735 -7.677575 21.02873 -2.425822 4.4692984 -18.41702 -2.8933992 -4.8004227 9.729096 4.5285645	Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcpNAc is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a galactosyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope and an antigen. It is an amino trisaccharide and a glucosamine oligosaccharide.
439524	-0.36027947 1.3971524 -1.7178692 -2.2927637 -1.2060893 -3.3834417 -0.2475487 1.0846401 -1.3509274 0.0022515878 1.0276213 -4.753202 -0.22895095 0.5653735 -1.388242 -0.9611727 -1.1951771 -1.537709 -4.523199 1.6923053 -3.2418108 -2.4792497 -1.166199 -2.3787732 -1.4293478 -0.079678476 0.31260645 1.9296964 -1.4162769 -2.5185702 0.92984843 -1.4860253 -0.40769058 2.3870237 2.4416993 1.6873325 -1.0304066 1.2168112 -0.74500144 2.4706366 -0.62318593 -0.23046698 -1.1012388 -1.0939689 -3.8721268 -0.17452772 0.0032636598 0.78791475 -0.28395504 2.4136271 1.9923989 0.6190603 -0.10467871 1.3801965 0.7377852 0.17693616 1.1723211 -0.016003251 -0.6252654 -2.3043196 -0.9809699 -3.3214111 3.0965292 4.2374134 -2.3076067 1.769549 2.595465 2.1596584 -0.5960543 0.26985937 0.3720673 2.7887895 -3.422128 -0.88297635 -1.5777245 -0.75507927 -1.5393062 1.2029513 0.8316238 3.3601031 -2.2152529 0.30154952 -0.84729457 2.491741 1.6189146 -2.290933 -0.2871804 0.98308396 3.1691394 -0.53144467 -1.4167255 -0.21632446 -0.60127574 0.897279 -0.67552245 2.3180308 -0.11133458 0.6116119 -1.8631889 1.0363494 1.416038 0.13334438 -0.9353036 -0.87105536 -0.33601764 -0.9178346 -1.3106191 0.89188915 -1.3267264 0.4609332 -0.8885284 -2.1998909 -2.7851417 -0.18254414 -0.3309815 -0.40505874 1.4061034 2.0950665 1.0051904 2.6240578 0.22884613 0.9536802 -2.0959852 0.61869454 -0.28910828 -2.1361244 3.397436 3.553625 -0.57252604 -0.9282083 4.422563 -0.2668529 -2.4612782 1.5675842 1.9232352 -0.69890094 -0.9100732 0.9620318 4.8141007 -0.1853523 -1.3960032 -0.18772778 -0.94133985 1.5953704 3.4230926 -4.5398254 -1.8976115 1.932335 -1.8245897 0.12565823 -0.01967945 -1.3819808 -3.6712918 2.235745 0.46773586 -0.2471819 1.6472119 2.131264 1.7061992 -1.008923 -1.7403597 0.4368569 -0.7009565 -2.722936 -0.068916336 -2.0133932 4.0560846 1.638658 -0.76149404 -0.63152593 -1.1250688 2.805958 0.8263491 0.6513866 -1.1124742 -1.468026 4.314201 2.9240072 -3.9599273 -5.020072 1.9801435 -0.8558954 -2.3547037 0.33129606 2.8141267 1.8128631 -1.5573233 0.5685524 1.6165377 2.788976 2.434673 2.9783099 1.1189897 -2.6200862 -0.09490185 -0.095191434 1.0247403 1.4600486 0.9720755 -0.5575706 -1.5620415 -0.11248842 0.29600018 1.6074853 -0.24911997 -0.41752338 1.9215351 -0.35706028 2.0697594 0.87003523 1.0537574 -0.70811594 -0.94903547 -0.054646865 0.4005713 0.91258335 -1.4936554 -0.104785055 1.7388289 -0.0076002628 -1.3570789 0.47955754 -1.6845336 1.4764011 -4.766973 0.31737173 -2.1195748 1.1825352 -2.8113146 2.5385158 0.7668997 2.7120404 -2.1913886 -1.5494776 1.9410682 0.16672826 1.4109361 -0.3253584 -0.84340507 -1.2445116 -1.085376 1.4390982 1.0051409 0.016691059 0.95235604 -0.9576876 -1.0513592 -0.6900625 -1.9257625 -0.21026874 2.1889112 1.1348757 -1.1296382 1.3331959 -1.1410341 -0.16414706 1.7564926 -1.2018234 0.39730448 1.3341682 0.31139088 -1.6510202 -0.69537294 0.12734926 1.2510723 1.1769674 2.26043 0.40490025 1.7259424 -0.8344531 -0.5164661 -1.4537076 0.027640909 1.3780885 2.5314655 -0.22530968 0.4771648 0.7087418 -0.49687108 -1.561234 -3.3227308 0.0019858181 -0.1313572 1.3922613 3.2217634 -0.7762022 -0.1755026 0.7759188 1.7717321 0.15700546 4.0315876 -0.39709845 2.2751272 -3.031516 -1.7804346 -3.512711 -0.39713913 0.49373144 0.84185547 1.3791876	D-leucine is the D-enantiomer of leucine. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is a leucine and a D-alpha-amino acid. It is a conjugate base of a D-leucinium. It is a conjugate acid of a D-leucinate. It is an enantiomer of a L-leucine. It is a tautomer of a D-leucine zwitterion.
20722666	-0.8783818 5.895815 0.1658988 0.34827477 2.066192 -8.74106 -1.259688 3.8757467 5.874049 1.3005261 1.1669774 -6.535813 -2.4747498 8.297214 0.72957534 -1.8122482 3.2640424 -1.7194886 -14.558185 6.4533343 -3.701045 -6.4199224 -7.083992 -4.334145 -3.689967 0.6005934 -0.09699538 3.4830146 -0.850202 -4.2843604 1.0906134 -0.5501515 3.4339473 4.406182 7.7451463 1.225139 -0.4146037 4.786703 0.17946787 -1.2544587 -2.8776693 0.80653477 -0.56477296 -1.0535872 -4.5625315 0.62459534 0.80790913 3.5375674 -0.3796068 5.86174 4.3056703 -2.3370674 3.4281178 2.460654 3.8605132 -3.0594003 -1.1139297 -1.2970176 -3.3797183 -2.014762 -0.619969 -1.4900732 3.3816645 2.6343086 -3.3933306 0.92980266 -0.2740104 3.989217 -1.1265442 -1.7629195 0.97067595 2.4340973 -4.9236593 0.79470193 -0.9241904 -1.6266032 -5.975067 5.96799 3.1208477 3.6809886 -2.5713506 -4.9343143 0.16271901 3.5785668 0.041368723 -0.6676284 6.6766534 2.753791 4.833076 -3.8259277 -1.5552021 0.121144414 0.24089928 0.8471565 -1.865631 -0.9545192 2.843677 0.5502191 -1.1024289 -0.5187893 1.3897816 0.50090617 -8.014087 0.14669234 5.780069 0.45529893 3.7883272 0.41543415 0.49223927 4.4281473 -3.4759858 0.08779107 0.066431835 -2.0222332 6.975741 -4.178523 0.26770794 0.4802072 4.6332445 6.2370353 5.6329927 0.00065778196 -9.392317 -2.0983918 4.2744827 -8.094288 9.361416 3.6382809 -2.093242 6.722309 4.035367 0.47893035 -7.1155043 7.8061604 13.096039 1.1795952 3.8912048 -0.5377555 8.343771 8.896995 -1.446827 -1.0533999 3.8424773 3.9843888 11.283156 -2.03379 -4.1363482 9.697258 -8.011969 1.3692622 6.792266 1.6929793 -10.652686 0.2997309 -2.0511394 1.9646378 10.171583 4.4887624 7.4171762 -4.3685026 -6.5666065 -1.2642571 -9.008537 -2.0873013 3.9329066 -4.7649474 14.649244 4.338806 -3.8781543 -1.3705349 2.1390436 1.5707955 6.576044 -4.0090394 1.4001527 -0.7426697 6.6323953 3.8229566 -0.19697562 2.1127422 -1.8180671 -0.24532615 -2.477194 -1.8424926 4.5692797 -3.7490504 0.20989335 -2.668817 1.1106803 -2.6144586 7.1268377 1.651113 -0.6887796 0.700421 -3.0238054 4.7423453 -0.32212865 -0.95922 -0.58783853 0.16284542 0.91118306 -4.641853 3.4409087 5.0544257 3.0939314 0.9706882 0.4670123 -3.0395722 2.4535403 3.9184384 2.0479243 2.8264396 -1.4576967 1.5216721 -0.06332753 4.3771644 -0.35570857 3.032364 0.5404669 -4.2386136 -1.2209989 -6.0915856 -2.4767058 2.3281457 -5.418185 -5.383864 -2.814366 -3.4051034 2.505662 -2.4499474 -0.11903958 2.4946246 0.27929598 1.7208426 -2.8971562 0.20608048 5.330011 0.96545774 -2.3129997 -1.3004051 1.1050395 -5.538874 -3.7053704 -0.9190433 3.5578797 -0.13252437 2.651985 -2.0814116 -1.3502082 0.8988308 3.9013126 3.640262 0.09864211 2.069667 1.290442 3.4958308 0.74612945 -9.824596 -3.0469325 -0.90130997 -2.3383524 -3.8742342 -1.9118352 1.8765761 -1.146471 -2.0895412 3.7110791 2.1420417 2.8298514 0.5028588 1.6771183 2.0166678 1.641134 1.3891733 8.170221 4.523222 2.7101982 -2.3052397 1.518439 1.2337615 -0.30485025 -5.061138 -2.6732183 -0.22769621 5.308755 -5.566545 -2.1582756 -1.8294034 5.7835946 0.68082213 1.4971939 -2.5569437 10.273792 -2.267435 2.0532784 -6.3892946 -0.78610295 -0.26507553 2.4021173 2.5883055	5-aminomethyl-2-thiouridine is a nucleoside analogue having 5-aminomethyl-2-thiouracil as the modified nucleobase. It derives from a uridine. It is a conjugate base of a 5-aminomethyl-2-thiouridine(1+).
12444628	1.5671436 4.6667094 0.85157996 -5.4548216 1.00001 -4.374728 -5.2815456 3.4310794 -6.6477833 5.1247764 8.706565 -6.853291 4.0746565 3.9179075 3.202387 -2.615327 3.8940845 5.357385 -10.8709345 1.3400309 -2.7055297 -3.206608 1.5318701 -10.201628 -1.2170525 3.7303576 0.89107066 10.805565 -4.7624407 -4.1522617 -0.09820602 -3.7842855 -0.24501568 4.0136304 7.380232 5.946436 -0.7044667 8.168106 -1.2722155 3.3596523 -0.23307125 -6.8638625 0.08485514 -3.8669224 -6.2318435 0.72064143 2.6679332 0.08132453 -0.8354093 5.613252 6.9996595 4.1110306 5.8396883 5.04283 -0.051944867 -4.33961 -3.0522087 -2.3163178 -1.0491756 -3.3421686 -1.6369601 -7.703503 -0.76674324 9.18807 3.9996624 0.74724567 -0.47820824 -0.5675487 2.0075939 -2.5416653 2.2470255 -2.3926804 -3.0764978 2.8365388 -1.4285285 0.32618082 -2.8408551 8.572288 5.4798517 3.553597 -2.5927465 -0.97918403 1.7103468 5.671587 0.18367094 -0.6608365 0.7956933 -1.3203566 11.155339 -6.120886 1.9221765 1.201648 5.595158 -2.1528685 0.24949807 -0.16423061 -0.029568039 1.1361607 -0.08324063 3.7539356 2.9283278 -0.14236207 -6.7732353 -1.5176262 -3.247973 5.039195 0.775723 -0.7691236 4.428206 3.7716997 -4.486012 1.0808191 -8.356628 -3.3062625 2.112135 -1.2770085 -1.8402907 3.4148788 4.8368416 9.552635 10.013933 1.6724207 -2.0812902 -0.4322826 8.048321 -14.292699 5.9575 9.854172 -2.497248 7.083732 9.209852 -5.0154986 -5.8695083 1.7594079 8.37555 -0.6368662 1.5131403 -1.0025986 9.245909 4.3155975 -4.966219 0.5120969 0.9570036 4.5120964 9.555812 -13.1442 -3.6610003 6.617562 -9.251199 0.6663865 3.8648834 -3.050453 -11.907393 3.1981103 -4.4128437 2.8211188 3.1882958 6.5567856 9.29936 -4.499404 -7.820924 3.4216118 -2.5724654 -5.921806 9.044704 0.12694418 6.1914096 8.795533 -3.1503818 2.5515766 1.0963837 5.9407144 1.8154364 1.2632124 -0.10611743 0.04561998 9.858402 1.8123468 -8.998783 -4.9706078 3.5166585 0.72699517 -5.964208 -1.2382765 7.296858 1.5837464 -4.336678 0.23972337 2.5595038 5.960445 2.952848 8.009059 -1.0721853 -1.4593589 -1.7265849 2.7721827 3.6915872 2.6909773 3.65947 1.283522 -1.100166 -3.8587706 3.1865077 1.4631376 1.5022292 -5.090241 0.30269274 -2.866447 3.95917 -0.27011794 -4.149393 4.1414847 4.899934 -7.1168866 2.7017236 -2.6872313 -2.479704 -1.7395167 5.113394 -5.530696 -1.8425444 2.9650726 -5.915572 2.749609 -14.635402 2.8298926 -2.2509654 -2.1954353 -2.7846396 1.9449263 3.800034 3.820643 -0.8808293 -3.6368623 -0.549803 0.33197936 5.956266 -1.2659814 -3.5405602 -3.2179923 -1.6462811 -3.9298763 0.41925165 -1.6630936 1.5479219 2.9090836 1.0748389 -0.9774688 -3.3637133 9.511715 5.1105285 2.4877212 0.3309511 1.647081 0.80670226 -4.112573 6.655 -6.345155 -5.615865 -5.730974 1.8768516 -5.26822 -4.8025117 -1.3294344 0.26131123 0.59762883 2.8478081 -2.8947742 6.0707045 0.7382777 -1.8577307 -3.0921385 -0.06554759 5.5708504 2.0027876 7.0172777 0.38366824 2.1455445 6.392644 -3.934143 -7.5953636 -0.9635059 -5.4373064 2.0581672 7.6457815 2.621645 3.3902617 -3.124839 7.185078 5.754511 4.1916547 2.613332 5.74488 -0.7828989 3.725804 -3.3599114 4.4889 -0.15799429 1.9675826 3.4647133	(8Z,11Z)-urushiol III is catechol substituted at position 3 with an (8Z,11Z)-pentadeca-8,11-dien-1-yl group. Stereoisomer of urushiol III (CHEBI:9909) which has (8E,11E) configuration. It has a role as an allergen.
91854390	-1.8000526 9.896772 5.7191777 0.7441652 1.613492 -25.236584 2.268896 -1.0409964 15.825369 4.1820617 -2.1057925 -7.0532556 -11.644537 9.936182 5.882663 -2.1869528 6.2288756 -9.423645 -30.41589 13.486464 -6.3878665 -18.465841 -12.8951845 -6.3843594 -12.614237 4.0239186 2.2129357 6.37145 2.5314252 -7.3403955 1.8413824 -0.86437297 4.7182183 10.742549 21.57417 0.06382562 -5.267605 11.624173 2.9876769 0.0015961751 -15.059591 3.9910986 -2.1231377 2.1564198 -3.8569512 0.9702316 -0.4828005 7.105105 -1.1620489 25.18604 8.222716 -3.0711114 11.245772 -0.15092963 18.435596 1.190466 -4.7021003 10.624351 -3.6781063 -1.690462 5.0104537 -9.442764 0.50432754 6.758588 -6.58847 -0.9211117 3.97347 5.513653 -2.2948341 -10.742239 1.7325343 5.9595504 -9.733168 6.279538 1.9498723 -6.8132234 -18.560453 14.60786 -2.9265056 2.3940718 -9.269862 -9.5303135 -5.482892 2.7307112 5.0247498 -1.4629287 12.019354 3.137029 8.330871 -5.1790385 -1.1000307 -1.9759287 0.025643485 2.6682146 -0.68860126 -5.873448 11.222364 4.168694 0.03940174 -4.4137473 10.368638 -0.40268642 -16.4505 -0.37118384 12.244644 5.5210037 0.7969484 3.2905035 2.8627195 4.0502167 -8.117632 7.2294006 6.2795873 -3.5527754 17.753193 -11.444352 -5.6520677 5.139479 13.234313 8.679977 12.073485 2.857547 -15.197655 -4.9850955 5.57081 -23.664042 17.66588 9.467178 -15.589127 10.01068 -0.8239912 4.850203 -12.425796 16.753065 26.992987 5.867526 7.9873915 -3.3522873 16.656187 15.999326 -9.209464 1.1702783 5.2491 3.8125374 26.928215 -7.1749444 -10.482107 18.38075 -14.978046 3.1741743 12.921572 4.2334304 -11.604316 4.0768833 -1.1695024 8.967699 21.491085 11.120458 22.588243 -5.8805146 -20.854246 2.2680407 -9.121432 -1.2421082 7.0624757 -2.935678 34.786304 8.429267 -10.33623 -0.112120524 10.007282 13.149782 9.750839 -3.9054072 -2.9851828 2.8251 14.54007 13.10896 -3.0130818 0.24809939 -13.342772 2.4770765 -12.845688 -0.5335755 2.2274148 -4.837672 5.5020413 -11.19798 2.3722012 -2.6687193 8.5869875 6.589959 2.6431675 7.749165 1.3326432 10.093405 1.3831222 1.8464134 2.2138293 1.8044355 0.97270066 -1.4421552 6.5654902 14.744036 6.645511 -1.5633671 -4.0715156 0.0069598034 -0.52607995 9.841821 3.6453867 -2.3447418 -10.260792 -4.5025196 -6.928452 10.12479 -2.7289836 1.1006794 6.5607896 -9.248236 -2.8431425 -3.1812513 -0.018063352 11.277754 -3.9885197 -12.595437 -12.165898 1.661231 6.8693147 3.2828252 1.5874654 2.5014389 4.4022427 3.3352554 -4.0292883 0.8539755 14.99373 -0.07704149 -15.571516 -7.484265 -5.8124485 -4.28968 -2.5648928 -0.8816325 11.4150505 3.2197118 1.189082 -9.223451 -2.1974888 -2.7337415 3.5122826 4.4088416 -7.900351 7.428189 9.573441 12.120088 -0.50898397 -18.372755 -9.446347 4.587437 -9.806202 -6.3593354 3.4529338 0.10530408 2.3114505 -5.260376 9.824364 4.3171673 9.63026 -0.82835203 0.41329926 2.1321478 0.69126946 0.07181808 18.2824 19.105211 -0.5833398 -8.444647 8.708316 7.456798 2.5634377 -5.2142944 1.4724115 -1.063163 11.567498 -10.40062 -7.301384 -6.5481834 14.176272 4.9965525 3.5616186 -6.7383785 21.725376 -0.9674299 5.6634984 -16.16823 -2.1963432 -4.965533 9.285358 5.1781898	Alpha-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-D-Glcp is a glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. It derives from a gentiobiose.
71366338	-0.4373252 2.197087 -0.6514486 -3.1398487 0.36390007 -2.5263548 -1.8248818 2.7481055 -3.3172703 4.0715837 2.177864 -4.3841553 2.1875484 -3.4438467 -0.44195396 -3.508251 1.5428568 0.08287048 -6.2783256 2.4405377 -2.7160344 -1.816634 -2.4445682 -6.4083686 -1.3191403 2.6247873 1.4155498 2.9238787 -4.5332637 -5.113061 -2.050029 -2.2066374 0.94618106 4.856768 1.5695865 1.983071 -1.9736077 7.2230926 1.5890402 5.3667493 -2.6126783 -1.5363363 -1.5893433 0.63925683 -5.807796 -0.520549 -0.6390084 -0.102369696 -3.861257 2.6013625 3.4728348 0.87771964 2.352512 3.7564406 3.6038148 -1.3521786 -0.49094632 0.109467044 -0.15044503 -1.9849889 1.1905637 -3.6852841 2.5144515 4.1638927 0.12776527 1.3240209 1.2664646 0.2339262 1.6730206 0.6915977 1.3581915 2.5351825 -4.630582 2.1414237 -1.9367642 -2.3150513 -2.4599228 0.07155174 1.1746335 3.0194793 -3.9456465 -4.1728196 -2.821197 4.576322 0.9793957 -2.1715643 -0.16089472 3.4011543 4.816484 -1.1512568 -0.018572435 3.3542833 0.45377934 3.0773811 -0.4200016 -0.9492277 1.8751295 -3.1248443 0.66593087 2.1435213 2.245651 2.562235 -3.2136781 -1.1872783 -1.4688274 0.76027864 0.863425 -1.0894606 0.7019933 5.505044 -3.6181715 2.547552 -4.103685 -0.2112161 0.5417942 -0.56413025 0.10123792 0.67805976 -0.43887147 3.8835804 2.9892793 -0.46273175 -2.9509 -1.6987866 1.2558209 -4.5275836 4.340694 4.756161 1.2304391 3.8925583 4.6700225 -2.70813 -1.2162685 3.0130384 1.5109646 -2.9585128 0.10582571 -0.21992713 8.142841 -0.07839566 -2.1832716 0.5003468 2.4145489 3.8852267 6.3178716 -7.234187 -2.8670068 5.544383 -4.831743 1.4355549 1.5596919 -0.6710767 -1.9267254 1.2348814 -1.1099919 1.622706 4.534928 5.3474 6.8979077 -0.5670999 -6.9635453 0.31726485 -2.3525639 -2.0760922 4.192206 -2.3684728 5.732952 3.7197323 -3.7714646 1.3735031 0.3814986 2.3773317 0.7378613 0.077786274 -0.08020822 -1.1357378 8.04236 3.172586 -5.8688993 -7.073975 2.8391824 -0.7002548 -2.9687324 0.84514713 4.620782 3.4652932 -3.334969 -0.54026294 2.1145923 3.4363387 5.4700327 5.7866616 -0.3208145 -0.6100397 -3.1713655 1.1754651 3.2314851 2.8077424 3.0137475 -1.1803747 -5.2418976 -2.3765368 2.3683493 4.6553373 -0.7598553 -3.4505765 1.4140338 1.5950562 2.229361 2.4705133 -2.1925094 2.3575454 2.4625666 -4.2093086 3.4499724 0.6112337 -5.4825478 -1.0133483 4.6379204 0.20065197 -0.69816357 2.7252681 -2.541841 3.2060783 -8.104674 1.5846682 -0.79861635 1.7253289 -2.9964418 2.5825768 -1.1774119 1.3615601 -4.190124 -2.9545503 0.5969072 2.467582 3.1704597 0.28584504 -2.1209652 -0.15493515 2.507211 -1.3441976 0.57503736 -0.7974328 0.66370547 -2.3269153 2.310841 -2.1162527 -2.6633587 3.661508 4.3829074 0.58577627 0.116687566 1.889863 -0.64530224 -0.1767731 4.262942 -4.9081683 -1.2486166 -2.6191118 1.6381805 -4.937183 -1.1177753 -2.6617668 0.83340645 -0.8675443 1.1446333 0.632686 3.871977 -2.5821962 -3.5121381 0.41441202 3.9331944 3.7100046 2.3932018 1.4095178 -1.8433659 0.19332972 0.6433032 -0.6042142 -3.9435248 -1.2999197 -1.2762196 -1.5373398 5.397337 -0.20673722 0.79101413 0.73758584 3.1322436 1.3074489 6.9222064 -1.421679 3.3589005 -0.21776894 1.6264956 -3.9759 1.8987219 1.5832123 5.263987 2.6265674	5-(3-azidopropylamino)-5-oxopentanoic acid is an oxo monocarboxylic acid in which pentanoic acid is substituted at C-5 with an oxo group and a 3-azidopropylamino group. It is an oxo monocarboxylic acid, an azide and a secondary carboxamide.
5312554	2.8951986 4.6958966 1.1874907 -6.6691666 0.46061933 -4.2193823 -3.6333494 4.5068283 -7.4121995 5.1916413 7.4669514 -7.7183127 3.063793 -1.6134017 -0.5378478 -4.317443 1.5247662 6.277231 -9.744786 0.045344435 -2.940438 -2.5235894 0.8271525 -12.412051 -3.078281 7.1686773 1.0067952 9.942596 -5.8716016 -5.875695 0.29223868 -5.021299 -1.2279826 5.9057236 9.114133 7.0219936 -3.5868783 12.964267 -1.4490849 7.346049 -0.63321555 -9.389168 -0.96574414 -1.9275088 -10.017837 1.589022 -1.8640933 2.7852297 -1.5997479 5.497419 7.1664124 4.8415985 6.845619 6.680926 3.3301167 -7.183726 0.10485181 -0.82865363 1.3584032 -4.0016837 -0.7596726 -10.8747835 0.012269087 13.212093 5.2109227 0.8348092 -0.07048468 -1.1514108 4.3049755 -5.5041566 1.9492253 -2.2773147 -4.426328 4.386245 -1.5512972 1.341913 -1.3626025 6.9815993 2.9235542 1.3909633 -5.7688885 -1.0179296 1.5689422 9.16071 1.9611849 -0.6063692 0.80560565 1.7550948 11.442737 -7.526907 2.512115 6.1161337 7.6095996 -1.9142057 -0.20878534 -1.520873 0.41417167 -0.045549326 4.351756 6.387671 4.631002 3.428182 -5.6061354 -0.9563228 -8.84406 6.4328218 0.7224808 1.4515649 4.623116 8.473649 -4.655526 5.040916 -9.809834 -3.4388466 -0.49312183 0.10239205 -3.4880702 5.8207116 6.190012 10.226888 12.6483555 2.9535565 -2.3964176 -0.1078475 5.775847 -16.52161 7.3440948 11.802503 -1.5013747 7.928745 11.32736 -8.07819 -4.031477 3.050984 7.3439994 -3.6292205 4.552569 2.1283317 13.558281 1.4005698 -5.8722854 1.3316966 1.5655181 5.019416 10.129311 -16.063454 -5.626806 10.624626 -8.768381 0.5838841 1.1698086 -1.5283141 -8.735174 3.0795352 -4.3557153 3.1737695 3.9365304 9.997166 15.215943 -1.612175 -11.290139 4.052301 -4.139821 -6.679437 8.475777 1.0602872 4.4835215 10.535744 -4.395775 7.0714273 3.0436685 7.9715586 -0.85739976 2.3686314 -1.7963406 0.6996949 13.363266 4.1014776 -10.970945 -10.100993 1.2566303 1.6312178 -4.763721 1.091207 8.207545 4.5035906 -3.44334 -0.5631432 5.0768623 8.742102 2.3827953 12.474666 -1.7310057 -1.4432734 0.52697253 3.5253031 3.498338 6.4028387 6.355145 2.065278 -5.145749 0.48866922 2.9959483 2.310078 1.7979559 -7.615063 1.1265321 -1.7219465 1.4289467 -0.5958085 -4.552224 1.3862888 6.509603 -10.608812 3.190164 -3.5021124 -4.655333 -4.531439 8.471649 -4.348858 -4.1440167 8.440829 -6.350899 5.1578417 -18.288412 3.778076 -6.3719435 -0.1713796 -6.2679257 6.93764 1.9646378 1.5827243 -4.193489 -4.884734 1.1443275 0.7241319 11.285634 -0.92228454 -5.9865494 -1.8001074 -2.2210112 -2.7686408 2.5503407 -1.8138868 1.5407155 3.7580707 1.2822971 -1.5576102 -4.856321 9.905748 7.788734 -0.7914833 -1.9473543 2.391415 2.6797233 -4.2947483 8.416024 -6.1342783 -8.255243 -5.6855774 2.722788 -6.011389 -2.5338697 -4.199968 3.9813626 0.9512862 3.443857 -6.7937813 8.183349 -3.1314194 -5.9886622 -3.4036694 1.3818938 3.1285963 -1.3478833 12.263522 -3.5495677 -1.832365 7.296336 -5.4196563 -7.047653 2.1908948 -2.8376088 -1.6250423 8.096464 5.747795 1.6791008 -2.5558028 7.2136383 7.207586 7.5651994 1.8139858 5.5643864 -0.32129052 3.901617 -4.903238 5.4173427 0.12456919 3.492669 4.3677917	(13Z,16Z)-docosadienoic acid is a docosadienoic acid having two cis-double bonds at position 13 and 16 respectively. It has a role as a metabolite. It is a conjugate acid of a (13Z,16Z)-docosadienoate.
86290146	8.633579 22.702724 6.2051916 -14.752629 10.736617 -29.408476 -4.3895335 23.329428 -0.81497455 16.417685 19.9376 -24.49061 0.29105854 2.6177697 2.7636044 -12.800302 4.269816 7.281205 -42.35609 12.055622 -25.526424 -22.260382 -18.256496 -33.83921 -17.792364 18.548996 4.7685003 27.253439 -14.465912 -19.262747 1.2420304 -6.281728 3.622769 22.051764 25.4774 15.029709 -3.8878906 38.236122 -2.8994963 13.415054 -15.846195 -11.672055 -5.4584856 -9.65909 -31.631977 -0.92567176 2.9012954 4.213664 -3.133697 18.241339 28.385273 4.5945807 18.968748 18.343567 24.078909 -15.276875 4.547792 -3.1452036 -5.8402357 -16.091831 1.2377914 -26.04026 11.780321 31.95447 3.8930964 -0.779217 2.9810987 0.6632545 9.256772 1.4915074 -0.0016778503 3.8498096 -25.258112 18.144423 -2.7236447 3.0237303 -18.18388 15.961414 6.764634 7.6367006 -17.379366 -12.548435 -0.123015985 17.88383 5.121867 -2.8233278 16.431173 10.2687235 30.627623 -18.1117 -0.73180217 8.3375225 15.548394 2.4453878 -4.742111 -3.218169 16.278002 -3.9370525 13.070922 14.347687 17.17738 15.592634 -18.027508 -2.3837354 -13.334874 4.937463 4.4966526 2.1607492 13.1281185 33.924973 -22.884617 5.6117477 -22.036667 -4.0796275 15.58008 -4.418993 -3.5937212 6.809295 20.213968 26.252356 32.045994 4.345793 -35.25751 -1.9118661 15.492589 -39.701187 36.32343 27.371725 -1.3182898 27.826143 27.94539 -9.723414 -21.988874 24.763266 34.95652 -3.2133293 14.901284 4.635034 43.449085 14.500048 -10.706686 -3.1040454 5.030205 22.922613 40.81442 -41.572094 -14.488709 40.105755 -33.742435 6.0910206 21.334505 0.22886291 -30.186703 7.5688133 -16.371347 11.85942 27.534561 33.754658 42.484543 -12.187742 -26.093458 3.8238556 -29.976261 -19.327234 18.501755 -8.514897 36.426876 24.612728 -20.828402 7.6142545 11.801492 22.254923 10.59468 -5.4611516 -1.6904627 -7.273026 41.79919 15.078209 -19.735218 -21.544928 3.8417583 -1.0020994 -12.761501 -0.3610703 25.302794 8.554088 -5.193243 -3.8191931 9.654749 10.854682 18.793636 27.371834 -1.1601412 -5.5529575 -6.8773894 9.536943 2.9636183 6.612989 4.93037 -0.233812 -18.98312 -12.241154 16.904007 19.715021 5.113638 -9.143282 3.618745 -2.7117522 10.96078 13.485225 -1.5107931 2.9616673 8.542686 -9.670108 1.8947278 10.2691765 -16.665255 5.754208 23.80295 -6.60374 -8.313901 0.10172245 -15.263473 14.066712 -40.291035 -6.457857 -12.353548 2.0472648 -7.86351 8.691731 -1.0395279 14.571782 -15.802091 -10.923629 -0.97626156 2.8686128 32.436977 -2.6119413 -9.059529 -2.19483 4.7128606 -4.980318 2.5130255 -7.999199 15.690626 2.6579838 5.692384 -12.874961 -9.154394 8.611305 21.95515 5.9782753 2.7951937 3.3409424 -1.5013051 4.3816805 11.732642 -30.775667 -15.044602 -9.46716 -2.014293 -17.812277 -4.592001 -8.449476 13.761134 -4.787276 8.954913 -7.7658877 18.260332 -10.806649 -8.422967 0.52901906 15.209002 1.6450597 20.836111 20.432077 -10.519916 -19.528135 9.347207 -4.2211804 -5.731666 -8.368113 -11.80896 -4.1164813 22.382605 -4.45227 3.0226984 -6.6617675 17.218847 1.7971234 25.014528 -1.2054195 21.064026 -4.52539 7.507539 -26.577486 7.5975633 6.9510546 12.798433 14.926645	3-oxodotriacontanoyl-CoA is a 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodotriacontanoic acid (3-oxolacceroic acid). It has a role as a human metabolite. It is a 3-oxo-fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a dotriacontanoic acid. It is a conjugate acid of a 3-oxodotriacontanoyl-CoA(4-).
131708333	-17.982515 30.238613 -1.9260771 6.3670545 8.106858 -126.82491 7.8863688 10.983091 54.240738 23.746649 20.002243 -33.980217 -50.069496 34.439346 49.127975 -34.667473 8.589506 -37.3268 -121.40022 68.56328 -61.288258 -67.81677 -40.969894 -32.195698 -35.506927 0.66083115 6.5282435 35.74401 -25.682251 -17.911959 -9.856793 -1.2580575 8.822161 66.53646 63.821533 21.088938 -28.386322 59.591366 2.204484 -9.322505 -44.734245 24.854673 6.439898 21.547604 -30.18297 -5.1848984 17.145817 5.7738295 -21.06609 105.61199 32.44701 10.934165 63.241974 30.738592 54.091778 29.213953 -45.842945 48.756832 -27.047003 -21.279467 38.38348 -33.539886 -2.6111133 23.435442 -57.909477 6.676475 27.480637 25.013048 14.637552 -21.138184 19.445383 1.6040219 -35.47291 14.947745 -9.943841 -50.60132 -96.10063 73.65214 26.89011 47.75863 -24.151548 -45.272915 -22.707413 29.13273 21.73225 -22.84614 -2.5997705 26.147142 46.409534 -10.722391 -2.770746 -9.913169 -27.43157 29.534307 -8.816658 -20.08481 70.66329 -16.067657 -4.8894577 -1.9804332 5.544929 0.85599536 -78.82889 11.836911 44.14332 15.868022 -25.808926 -18.884274 12.766661 19.274113 -79.95599 29.588617 24.792776 -16.909735 57.564896 -29.988209 -8.566774 35.689396 34.82243 70.53297 60.34554 15.9041 -62.5567 -56.090336 53.443195 -79.57435 96.05561 20.30511 -53.495037 40.607807 10.635932 4.3784337 -43.01295 84.895065 88.60627 16.03238 48.642174 -30.108622 62.493107 63.102337 -48.463463 -10.6343775 12.429585 10.623638 122.1007 -30.468887 -48.856773 76.74638 -41.443855 -0.070479855 55.614746 -11.156219 -3.7116456 -9.024953 1.1216733 35.70101 85.088844 25.354492 81.60563 -11.051682 -76.57721 4.005371 -56.10951 25.758787 24.541613 -22.485695 128.31114 27.656353 -70.49919 -19.38983 58.866035 51.533657 49.7283 -6.976979 -16.762451 15.556397 79.30227 75.5169 -16.216059 -12.640003 -43.978 46.927654 -55.29847 4.624857 15.747195 10.947936 10.518915 -28.620737 29.567356 -0.10058541 43.924625 39.791298 38.53808 46.778423 1.2548729 4.8710685 40.441948 6.9375024 -0.6842784 -0.9715974 -21.137722 -45.497757 53.81353 81.342636 30.023489 16.824944 -7.6334496 12.669121 8.806242 59.2141 -13.546914 -12.484172 -40.19197 -12.353894 -0.19231075 36.04594 -6.764939 -22.331429 2.2575517 -32.157368 -34.413235 -9.50793 -30.730045 46.187355 -14.760989 -64.669495 -39.01288 40.773487 29.6275 31.353954 1.366373 47.27865 13.215009 15.50985 -8.767459 9.194 61.14277 -0.63781625 -82.81602 -33.627407 -12.4689 -14.263353 -9.7459 0.83382213 15.913232 8.67177 40.649837 -50.612823 -26.247961 -21.738886 12.190534 28.117392 -18.020094 27.5844 0.56511223 32.94442 8.411265 -72.21601 -19.01835 16.664833 -21.097317 -31.630157 25.696861 3.4599738 1.2917814 -45.012737 26.984482 35.19091 34.60126 10.82628 8.069471 -8.293983 5.22518 37.124134 86.32089 46.29213 -5.700173 -39.160923 50.413887 11.615875 -20.75297 -19.253672 7.4751925 30.792353 77.62782 -63.860878 0.020320367 -20.019066 77.55136 20.633514 57.922977 -57.029427 91.364586 -17.109716 6.4465513 -66.91824 -19.626602 -25.818003 62.6755 20.91181	HP_dp10_0003 is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is a heparin decasaccharide, an amino decasaccharide and an oligosaccharide sulfate.
4687	-2.8835237 2.6823547 -2.7392714 -0.38302132 -0.25875512 -2.7771723 -2.2603016 3.9606113 3.0688508 -1.474673 1.4797506 -5.8693986 -0.5534766 9.632169 -0.014677934 -2.4155157 2.6878257 1.3733481 -7.0319486 3.5607464 -3.7662737 0.14125091 -3.3554406 -1.1029211 -2.063445 -2.5669415 -0.77912563 2.7960649 -0.7392841 -4.316778 0.9537477 -0.6561589 2.5465481 2.9964225 3.5698752 1.4417994 2.5311756 0.08763227 -0.41956252 -1.7725137 1.2044945 1.3050704 -1.5284562 -2.5140982 -3.6482153 1.0728835 3.0948515 -0.5353706 3.0765052 -1.3609117 3.6063204 -2.0482368 0.5879054 2.9415658 -1.822171 -2.6594822 -0.3132052 -4.675297 -4.8626733 -2.4186954 -0.62092054 0.6966498 0.7178862 1.8039119 -2.7760067 0.9564716 -0.8232882 3.278935 -0.40910295 1.8870435 -0.13028999 -1.3516169 -2.6090322 -1.4544685 -1.8791021 -1.3285192 -2.7534318 3.5666962 4.333185 4.810827 0.3760007 -2.7179165 1.2919052 4.185425 -2.2211645 0.44129115 3.1174695 0.505324 3.0525148 -5.050776 -2.8377914 -1.717029 2.1748316 -0.48479474 -1.901527 3.3790574 -0.12497071 -0.1353171 -0.93500537 0.6268443 -1.7357955 -1.3842688 -4.0589485 1.1549444 2.2695436 -0.4990611 4.1147566 -1.0148755 -3.071115 3.6890464 -0.96004796 -1.7680899 -2.3203194 -3.2922635 4.881155 -1.8081573 2.3380084 0.8824893 3.898043 3.4320264 2.4836807 -1.6984773 -5.2237096 0.31196785 3.3665628 -2.454748 7.116697 2.1078677 1.3149266 3.7292495 3.1494195 0.21477942 -5.975256 3.138325 7.997754 1.2777777 2.7280672 -0.75760865 3.8532336 6.6806693 0.9657859 -1.6322833 1.4550292 3.2308373 6.118414 -0.01918897 -2.094093 4.9575195 -3.6808534 -1.2491931 4.7236137 -0.72430634 -10.315084 -0.09511739 -1.9228476 -2.5907617 3.3483472 1.7780564 2.2493856 -3.7182076 -0.9781586 0.67857957 -8.0740185 -1.3377353 1.458344 -6.3360324 7.576858 2.7370372 -2.3760529 -2.2521062 -0.10640215 -0.49570364 6.065734 -1.6154757 2.2124608 -2.263342 1.1686733 0.7849634 0.14330685 2.765259 2.6476815 -1.2065481 0.13956112 -1.7952659 4.498295 -4.928754 -2.8354132 4.0136085 -0.4684677 -1.5182469 7.302587 -0.17614134 -0.42089066 -1.5921282 -1.0821247 0.2023185 -1.2480506 -2.9996333 -1.3498703 0.7055428 3.909227 -3.7839642 0.8174214 0.6140875 0.5588453 4.238676 2.849093 -3.9919605 4.3496685 1.23722 1.9676921 3.1460233 1.8034849 6.3600564 2.0301213 2.94581 1.4849303 3.0595498 -3.9620779 -0.7388942 0.70819956 -9.113088 -3.272011 -2.9607863 -3.6765258 -1.0356238 1.7719474 -4.3881674 0.31864947 -4.214101 -0.83560115 2.9470057 -0.40087828 -0.2564606 -0.7938357 -0.9983458 0.7434887 -0.17056137 1.1819966 0.6715313 0.96422255 -6.661824 -4.60928 -0.71771765 1.6211017 -0.48606372 2.99175 0.49702334 -2.5423048 -0.39590582 4.633597 2.9620996 3.4280353 0.11013444 -3.009422 1.5181822 1.5566444 -4.040105 0.5085449 -3.048508 -0.057961985 -2.3782783 -5.1542096 1.9400816 -3.8404255 0.7527397 -1.1638672 1.8809264 0.5475987 1.6404616 3.418851 -2.00058 0.55076885 4.3395796 5.2384377 -1.6485853 2.3845463 1.1102284 -2.4814017 -2.8041148 -3.5823903 -1.1644163 -3.4741073 3.0001097 1.7788465 -1.8078555 -0.80592537 -0.37724364 0.9794463 -0.6677329 0.8260852 -0.97315085 5.9082775 -4.0649714 -0.16615579 -3.0715344 -1.0206621 2.01068 0.6163375 0.22751655	1,7-dimethylxanthine is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite.
56597213	-4.8223743 1.2917987 0.7090275 -2.8953736 0.67543495 -6.471158 -6.4520926 -0.33090544 -1.8456728 1.9103354 8.13184 -9.205176 2.6470835 13.788603 7.638091 -0.49526444 4.253863 1.9361656 -11.73021 6.384838 -2.4230952 -3.6198633 2.5864685 -8.177757 -0.49219638 0.53519404 -1.301533 10.608138 -2.9766834 -1.0610663 2.2095697 -1.7058479 4.107942 4.6426244 0.53357947 4.482877 -0.14989328 3.7901044 0.22624514 -1.9429672 -1.4921414 1.6575184 -0.40872118 -7.4033446 2.0995598 -6.594677 7.4337397 -5.628464 2.6586123 6.343417 6.0177917 -1.6396736 3.412042 3.8649025 -0.8914337 1.3206117 -4.581609 -3.9636674 -3.7377357 -2.3795385 -5.168819 -3.4220157 -3.7108784 5.624265 2.157322 -4.11195 0.12833567 -0.24861366 0.7891812 3.851837 2.22065 -0.5908192 -0.84119487 2.7701786 -2.2732973 -2.994977 -7.0725713 10.504287 7.354229 7.795918 -0.5449024 -4.4196973 -0.26452404 -0.7721996 1.8461058 -1.3228971 -2.235081 -4.0975013 11.536929 -2.9225643 -2.3388941 -3.0364418 2.4800906 -0.8148017 4.194059 2.0001087 2.272053 1.0713384 -2.4270396 0.07667191 1.0354016 -6.3318915 -7.0140367 -3.539211 2.3067243 3.851405 1.1780138 -8.156388 3.4602377 1.5499921 -3.7427227 -2.3404858 -6.187621 -1.193036 7.0929394 -3.3260205 3.70388 -0.29454246 1.2836325 5.053987 5.6705713 0.71389014 -4.5592403 -0.48047057 7.7715197 -10.190723 5.588386 5.3551464 -4.213382 2.6517127 4.2745714 0.5411901 -8.62229 0.57905215 9.653867 5.310817 -1.3389393 -1.1174271 5.9077296 6.630466 -6.3929787 -0.7050772 -2.7906759 2.187654 9.350662 -10.128412 -2.2841399 0.4507913 -6.621728 4.2433634 7.9626975 -3.0948703 -13.564917 3.272978 -3.9836135 5.749099 6.417 1.4589933 3.115926 -7.128818 -6.237676 0.39830512 -1.8675202 -3.7327118 10.198933 -3.1452873 8.856104 6.737617 -2.7144763 -1.9823228 2.3479722 3.09229 5.119267 -1.3443285 3.207119 -2.506171 5.6790943 3.1763902 -7.184295 -0.6913089 6.2096715 -1.1355891 -7.089569 -3.8670049 6.161194 -2.4647841 -5.979399 3.3872037 0.7051927 3.454988 2.9410229 -0.80740774 1.1857364 -1.3068957 -4.86249 0.60677403 1.7528608 -2.8894453 1.2907277 -1.3275046 1.5900239 -5.6360183 3.5697904 2.738058 -0.61441386 -1.3493674 -2.5427134 -0.4404933 4.7514267 3.1385102 -3.0524282 5.297167 1.1350065 -2.670829 3.2558954 -0.13197261 -2.8692589 5.55262 1.9513768 -3.3041427 4.218667 -6.8918 -6.138333 1.0525055 -8.3340845 -1.607051 6.4331756 -1.82793 -0.50444937 -4.555491 3.1725166 9.202985 -0.4516815 -4.4299464 -2.1653836 1.5890192 -0.9110412 1.0741963 0.1423473 -0.5689427 0.62295103 -4.159349 -1.9119091 -1.4288199 2.0201228 -1.1490995 3.209727 -1.2105914 -2.105863 2.4588108 -0.17326504 5.0944195 5.154022 0.5322843 -3.8384094 -1.77777 1.0595511 -6.606896 0.14262241 -5.4461865 -1.5040061 -5.9810452 -5.2751365 4.054389 -4.9808545 -0.024319142 -1.949626 0.8452057 0.40451556 4.5615125 1.3782401 -4.137078 1.0728105 8.234058 9.183605 -2.896429 3.5810215 4.7327657 3.8032682 -1.0711 -9.190829 -6.982639 -8.550168 5.5306263 8.020571 -3.7651894 6.341241 -0.47321707 6.83925 -0.3440925 1.5923512 2.220596 7.49484 -3.08902 2.9586117 -3.3052204 0.5739927 -2.627718 2.7777908 6.909748	Griffithane A is a dimethoxybenzene that is 2,5-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a plant metabolite and an antineoplastic agent. It is a polyphenol and a dimethoxybenzene.
10177989	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Beta-D-Galp-(1->3)-beta-D-GlcpNAc is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-beta-D-glucosamine. beta-D-Galp-(1->3)-beta-D-GlcpNAc in which the configuration at the reducing-end anomeric centre is beta. It has a role as an epitope.
9548841	2.799655 3.1852324 -2.8729572 -0.34063476 -1.4389592 0.13271675 -2.0000997 0.22094744 -1.4254072 1.183052 1.001981 -1.3581461 -0.71373165 3.316727 -1.9002573 0.0250442 2.7040193 1.4096117 -0.25879753 2.2911093 -1.3306812 0.5871789 -3.7608082 -0.83053 -1.5937029 0.056158483 -0.21912435 2.7683754 -0.6348091 -1.0710195 0.5336201 0.6708777 0.39448997 2.873531 2.5180633 -1.0239651 -0.40596116 -0.92514145 -1.36865 -1.0478013 -1.4884337 0.55157995 2.9488778 1.5479972 -1.185843 0.22842732 2.1087499 -2.0507047 -1.0061656 -1.5580645 1.5256689 -0.55246216 0.5674715 -0.2654274 -1.8453438 1.6911474 0.5428336 0.053035304 -1.215568 -1.015117 2.0271664 -0.91557485 -1.1630431 3.0134783 -1.3254746 0.38260108 -0.047080364 1.8450294 -0.53320444 -0.5106425 -0.74504244 1.3900187 -0.24113342 -2.306918 1.2721269 -2.3003924 -1.274698 3.826502 3.0727522 2.3301477 -1.3888477 -2.6827404 0.111260794 3.9607196 1.1529096 -1.4296563 0.8270702 -0.7244681 5.8675976 -3.9714956 -0.7920703 -1.3605247 -2.0152984 1.2409549 -3.4948938 3.2877774 -1.4227566 -1.2690111 -1.0619252 0.8068484 0.17313421 -4.3501167 -2.8386774 -0.28412688 2.6596694 0.46568272 -1.3311765 -1.9665393 -2.472834 3.2700946 -1.1502595 -0.5089685 -0.2371923 -0.23753831 3.134461 -1.4517665 -0.24024634 -0.28345665 1.884906 2.2474196 -0.12706304 -0.86959064 -2.1201608 0.25029713 2.9749758 -3.3982728 4.7172613 1.9272116 0.642689 3.1265209 1.2027103 -0.2141743 -4.252383 2.6834257 4.2761793 -0.37380448 2.7657995 1.0359515 0.40338972 2.4856563 -0.15526494 0.44877064 1.3102112 1.6881313 1.441036 1.039949 -3.2102726 4.836505 -0.68109167 0.43852764 0.65850234 -0.34385026 -0.86262417 -0.44261646 -0.9492612 -1.7806532 1.6619655 0.836155 1.2120786 -2.3839035 -1.624395 -0.26979354 -6.2420535 -0.4622839 -2.3363242 -3.4168673 4.7791853 1.603019 -0.56895983 -1.6781446 -1.6452175 -0.22284836 2.7248764 -0.25167483 0.16583389 -0.15886961 -0.5168001 2.7215092 -1.3225482 2.4193912 0.6883842 0.81843877 -1.8699766 -0.5065701 1.4834921 -1.0090156 1.0197499 1.1255877 -0.43381613 0.6204044 3.9210527 1.011939 3.1476915 -1.1387749 -1.6746712 0.8925142 0.8151273 -0.027301773 0.15711248 0.95790833 2.7181025 -1.7756422 1.183343 1.4786835 2.189564 2.6629696 1.2590827 -1.7904532 -0.40061882 1.7688046 2.2436173 -0.4251942 0.95310414 1.5125344 2.327832 1.1628239 0.695421 -2.7321684 -2.3132198 0.8465171 3.553942 -3.2757664 -0.369639 -2.3086 -1.8019933 -2.4278178 -0.2165119 -2.1374762 -1.6638621 -0.123463124 -0.33688512 -0.7460313 1.8441248 0.521687 0.7067932 1.3359911 -0.38379112 0.95818 0.86501575 -1.3240762 -0.35800356 -4.3588204 -3.1868463 0.34810644 -2.0849054 -0.6793743 1.6374228 1.3748997 -0.99492615 -0.42208332 3.4159393 2.1816704 1.2988323 0.1066557 -1.0173938 2.0776231 2.5124915 -1.9919926 -0.05513487 -2.687279 -1.6509999 -0.048235174 -3.0914617 1.0690386 -2.3268602 -2.0559754 -0.2743134 -0.392989 2.6436546 2.19176 -0.5606282 0.3910476 -0.28401664 2.4471214 2.6715868 -2.0779243 -0.6387123 -1.4092015 -3.3110864 -2.7880666 -3.177253 -1.7976091 -1.8668631 0.97793186 1.1347034 -2.2970042 -1.3204827 0.09931182 0.92505956 0.57399094 0.43857908 -1.8138009 3.7153172 -0.50957793 0.29193017 -3.7807136 0.5958186 -0.8125711 -0.44875866 1.0429604	Cepham is an organic heterobicyclic compound that consists of (6R)-5-thia-1-azabicyclo[4.2.0]octane bearing an 8-keto substituent. The parent of the class of cephams. It is a natural product fundamental parent, a member of cephams and a saturated organic heterobicyclic parent.
2859799	0.17309472 6.886861 -2.4324217 -0.88539654 -0.94190514 -3.6520457 -4.672925 0.61090994 -1.4115946 0.74540514 4.8411183 -5.440841 3.2708066 6.4763975 1.4317696 -0.9768702 2.834712 1.6697736 -8.186256 4.651284 -2.4441416 -0.67355835 0.28887224 -5.0597267 -2.6770754 -0.75680065 -1.3188787 5.0833807 -3.202333 -4.272932 -0.34626225 -1.3516132 1.9483682 6.2106915 1.8235031 3.1236033 0.06557309 2.6534202 0.52220494 -0.54985243 -0.7127017 3.5567653 -0.93808657 -6.2213984 -1.4844304 -4.333835 3.4777725 -0.8649905 0.308378 2.392812 6.2779365 -2.7038746 1.7898699 3.893354 0.67563343 -2.1449125 -1.7652805 -4.777344 -4.0565825 -0.11232379 -1.540085 -0.6656995 -1.8266495 5.3904076 -0.072989665 0.4186091 0.2387391 2.7281795 1.0609999 0.72892386 0.06939617 2.792988 -3.9334044 -0.9060322 -0.62031466 -2.1148598 -7.356628 6.986402 6.3803744 7.6725607 1.9672215 -3.99827 0.7456074 4.1191607 -0.97165686 -1.0194156 0.91692185 -0.9659442 8.265789 -3.5512536 -2.4548388 -2.064382 0.7270795 2.3088582 -0.5660696 3.3209167 3.0277734 -0.66557133 -0.6825463 -0.4851304 -1.1748835 -4.6926394 -5.0275335 -1.0180413 2.9093664 0.97105336 3.3392441 -7.6908336 -0.51138145 5.6854677 -1.6587778 -3.5641448 -5.8146214 -1.5728711 4.8291125 -0.74229115 2.4889784 -0.3629022 0.8760235 3.1805985 3.1925387 -1.849436 -5.716333 -2.8477829 7.517702 -8.71376 8.49186 2.372698 2.5258865 5.7388515 5.4395785 -2.7078426 -7.271011 4.313496 7.475766 2.9360378 0.44852936 -1.0351758 3.9120748 7.1391068 -2.1174386 -0.8976103 -2.31745 1.6643646 8.534204 -4.645639 -2.4275253 4.343806 -4.012451 2.9414587 4.8056326 -0.29968598 -11.959285 1.1510062 -0.99982476 -0.25948066 5.604003 2.6602647 3.4884725 -7.273836 -3.9883118 -0.21452965 -6.7235746 -0.6451121 4.847851 -3.2959495 9.340623 6.7805862 -6.3602223 -2.3002188 0.38525516 2.0031893 4.4990954 -0.3181887 2.1167672 -3.182661 4.856207 4.372158 -2.2180412 1.8495457 2.967191 -0.0065984204 -4.2141447 -2.9907184 3.4119897 -3.5156198 -5.8904824 3.8081288 0.69085467 0.061806373 5.3950343 1.9464247 0.44909728 -2.0671782 -3.4795983 -1.8185823 4.18643 -1.3921642 -0.24166022 0.31149876 -0.22410674 -6.0270495 2.3455412 4.586469 0.9419244 1.3737131 0.67984724 -1.8518147 4.134183 4.1626334 -1.5129639 4.690078 3.3975143 -0.77455896 5.2381787 2.153294 -1.3610728 2.860194 1.5217912 -0.59859693 3.6522553 -8.113609 -5.0406146 -1.4162812 -9.219117 -1.5706912 4.5489397 -3.1771734 1.0775875 -3.9374378 3.8084822 8.631184 0.98210883 -3.784165 -1.4636719 1.1246594 0.8188562 0.024343133 1.1874113 -0.43767652 2.5918775 -3.6775374 -1.6264157 0.5482913 -2.4749546 -4.079421 4.2847037 0.1455648 -1.879659 1.960351 2.8850496 3.7367043 2.6537886 -2.0310931 -2.0025725 1.8346593 1.8903011 -4.530201 0.20316093 -4.599696 -0.66059005 -2.4304113 -6.8269944 0.34079975 -5.195363 -0.4989523 -1.9488597 0.7030446 1.3104695 3.044733 1.6104418 -2.9057949 2.568169 6.219126 6.057011 -4.391475 3.7913215 3.139363 1.9321334 -2.1368525 -6.544162 -6.9217944 -6.491749 5.530766 5.452778 -2.5150545 2.931764 -1.3868449 3.6958482 -1.171953 0.92301947 0.4376271 7.5895596 -2.9785836 3.4872277 -4.101209 1.7707982 -0.6044599 -0.6204113 4.4800014	Ethyl 4-(3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate is a member of the class of thioureas that is 3,4-dihydropyrimidine-2(1H)-thione substituted by a 3-methoxyphenyl group at position 4, a methyl group at position 6 and a ethoxycarbonyl group at position 5. It is a pyrimidinecarboxylate ester, an aromatic ether, a member of thioureas and an ethyl ester.
6245	-0.6493764 6.782996 0.9248103 -0.90347666 2.8210194 -12.237352 -5.4560814 3.826127 5.548232 4.7457237 3.4060287 -8.033388 -4.183072 8.763988 4.2799287 -0.9627707 2.8978803 -2.5184915 -14.779415 5.073089 -5.482324 -5.039213 -8.250071 -3.320971 -3.986638 0.23029809 -2.027469 4.6755347 0.3344655 -5.511308 1.9182805 0.6364256 2.8960311 3.0351899 8.173402 0.3034017 0.08437288 4.9884415 3.0786245 -2.4139364 -5.1063943 1.5710021 -0.7962527 -0.90847933 -3.4655263 -0.7751529 2.1219687 1.9470314 0.5361591 7.355093 4.7377353 -1.8083729 4.4064803 2.3876133 4.080496 -1.5621738 -1.8101456 -1.0180113 -3.0585716 -3.7359383 0.15584832 -2.86306 2.1826837 1.2395791 -4.1621203 -0.5316031 0.34913462 2.3540044 -1.1568488 0.2767133 0.3493503 1.6283801 -4.641843 1.1696546 -1.5176778 -0.46301293 -6.4665384 7.1043663 1.9836222 2.9633076 -1.5152254 -4.225272 0.22031538 3.5218997 0.27423602 0.4657813 6.295657 1.1314551 4.5742884 -5.121269 -1.2304071 -3.9979007 0.84681 -0.69857955 -1.1402688 -1.476283 2.8226302 0.83250564 -1.9586929 -1.3956558 1.0330907 -0.5440389 -7.251907 0.46055904 5.29611 0.25528955 3.0675616 0.41745174 1.6966082 4.0854635 -4.662098 0.53272784 -0.6963399 -3.8348727 10.040387 -4.3525686 0.031168304 2.1141295 7.824395 6.1802454 6.6778517 -1.1115962 -10.53123 -0.3263737 6.3457284 -7.1924534 10.960732 4.689912 -3.491786 5.898478 1.73448 2.8589306 -7.308297 7.427555 13.3383465 2.1986053 1.7841632 -2.6064591 7.8225927 8.34863 -1.006334 -1.3996896 4.272565 4.85057 11.456962 -3.688153 -4.0950556 9.546637 -9.943169 1.6379033 8.332021 -0.7764964 -10.751452 1.1222975 -2.1797585 1.9228622 9.556052 5.553944 8.384796 -5.137028 -4.093378 -1.305377 -7.7680597 -3.8969555 2.940641 -5.3483124 16.393286 3.6870136 -2.564195 -1.1574806 2.2990334 -0.4901501 7.348379 -4.2877665 2.0080452 -0.7946319 4.168307 0.52331316 0.94551855 1.7448106 -1.3423102 -0.7189435 -2.2178955 -3.4062684 5.9157553 -2.7887244 -1.0945771 -3.0858908 -0.39615315 -3.1131988 9.868196 -0.59780174 -0.60930187 0.74134815 -3.4418254 2.7829533 -1.2547829 -2.8046823 -0.3949694 -1.2944962 2.9939008 -4.0781403 3.7636192 6.207371 2.71092 1.7429924 0.83740515 -4.335682 4.700331 4.8357854 1.0109156 3.8720007 -0.8313339 4.46002 -0.18883103 6.434801 1.6218547 4.4058204 0.22106197 -4.2327676 -0.14729944 -11.198191 -3.0467448 1.570561 -4.6151276 -5.23244 -1.3619514 -3.153433 3.2678351 -3.1712756 -0.26817372 4.5148745 1.1029059 0.7337082 -2.1284723 0.8133645 5.309341 0.59711945 -2.4505858 -2.70665 0.38863623 -5.4353027 -4.1633277 -0.07585122 3.4350169 0.4340092 1.831912 -3.207932 -1.9576796 -1.918204 4.0773168 4.086693 1.7491522 0.83601665 1.4579014 5.1532335 -0.30075106 -9.680022 -3.6211402 -2.1100073 -3.9863083 -2.7729747 -0.08422661 3.403895 -1.2839699 -2.2408295 1.3155808 2.4629793 1.3719064 1.7838687 1.1137314 2.3920953 2.5796554 1.4182379 11.244777 2.7236543 3.0557384 -2.032102 0.19051704 2.5380332 0.36131993 -3.9002364 -0.022798494 0.56419325 3.7019782 -6.59865 -1.4592179 -4.060932 3.945628 -1.5323887 3.0937672 -0.41776136 8.4652815 -2.5794473 1.6250982 -6.5446024 -0.5522493 0.42536584 0.8596038 1.8868126	Tubercidin is an N-glycosylpyrrolopyrimidine that is adenosine in which the in the 5-membered ring that is not attached to the ribose moiety is replaced by a carbon. Tubercidin is produced in the culture broth of Streptomyces tubericidus. It has a role as an antineoplastic agent, a bacterial metabolite and an antimetabolite. It is a N-glycosylpyrrolopyrimidine, a ribonucleoside and an antibiotic antifungal agent.
53477673	1.1684701 2.5385695 -1.3285744 1.3685778 0.8444911 1.2875726 -1.5230474 -1.0472444 -1.7616442 -0.25429663 2.8340647 -3.6363769 -1.1392331 2.463706 0.55068624 -0.25473464 -0.11247252 0.90981627 -2.7993035 1.6255717 -0.6096781 1.0860512 -1.5330689 1.4205837 -0.46013838 2.2595396 -3.5549872 -0.39451963 1.0267828 -1.7553686 0.95159936 -0.94331825 1.8194506 2.490905 3.1320527 -3.1714263 -1.2925384 1.3293047 2.1103432 -1.1405504 -1.7684736 -1.186486 -2.4291916 -0.052293286 -1.540261 1.4461719 0.28724754 -1.0150547 -2.2022092 -0.19603759 0.06846689 -1.5410812 -0.6002194 0.22704205 1.196342 1.0117126 -0.68615055 0.7700647 -1.7929058 -0.8349552 0.73056287 -0.23107187 2.0381362 2.5816975 -0.34939885 1.0712074 -0.6682485 2.1044726 -1.4875596 0.4123596 -0.5307754 -0.38680115 -2.263083 -0.28166097 0.9912498 -0.006697759 0.60892993 0.9048592 1.6470919 1.3489518 -1.3426933 -0.7603555 -2.2962124 3.7470791 -0.95994735 -1.7098217 1.4448345 -0.25494134 2.5359924 0.260589 0.53761506 -2.755559 -1.0666337 -0.5457747 -2.1459467 1.2599157 2.1101906 -2.1947203 0.9114588 0.71658176 3.2322164 -0.09800588 -1.8178174 0.59879875 0.32833618 -0.35111958 2.162711 1.0154272 -0.0063386858 1.8545341 -1.2773293 2.1743457 0.77578616 -0.14398432 2.2447195 0.21203057 -0.14563186 -1.6508944 0.75877154 1.3384345 -0.02315253 -0.88438857 -2.3304079 1.1149429 -0.10974668 -0.5319433 2.911593 1.4472756 -0.26006684 1.9244266 -0.913298 -1.397348 -0.7578719 0.33370224 1.8104686 -1.6698427 2.045385 -0.462263 0.23431093 -1.1178048 0.14333147 0.6184072 2.245475 -0.126389 -0.65846026 1.5990667 -1.7822311 2.6740425 -1.1039549 -0.15836404 -0.42820686 0.4261745 -0.647809 -0.34894687 -2.218587 1.2133131 2.1874948 1.0275384 -0.5912554 0.025223196 2.1088655 -0.10062133 -2.0791347 0.27239293 1.5147823 -1.4653916 2.1833034 0.93611205 1.3414054 0.07380137 0.07712063 -0.43223488 0.07854803 0.029099464 0.9961341 1.1395819 0.9077265 -1.5425817 -1.0741659 -1.0526599 -1.6721885 -0.1744676 0.08240118 -3.0447783 2.1044378 0.7405937 -1.2341193 0.33666235 2.4405546 -0.33829618 3.6114337 2.757202 -0.65505064 -0.43705025 -0.92153335 -0.22912365 0.9023572 -0.5376385 0.6449648 -0.44966304 0.75845265 -0.6897126 1.2241122 1.1120524 1.4243875 -0.94973713 0.28008416 0.18719624 0.94079554 1.9034882 -2.229001 2.3373363 2.0720274 0.20058063 2.2220607 1.2576814 -0.51246506 1.2505578 0.19954479 1.7923992 1.2101469 -3.732103 0.83418036 -1.1038258 -2.1953597 -1.3921183 -0.80468416 -4.5147924 1.3554672 1.2583858 0.14134097 1.9670991 -0.05250138 0.35518366 2.0034435 2.9742315 0.50342697 1.4169478 -0.10314512 -0.0525614 1.0890085 -3.0173135 -1.7331146 1.325597 -2.4849484 -1.4631212 1.8933389 0.43581027 -1.284649 -0.4839273 0.1236065 0.89697134 1.8447548 4.0937567 1.152936 2.1155298 0.60333025 -1.8339105 0.89242953 -2.273026 0.25166807 0.48640797 -0.4037611 0.632304 1.9384658 -1.0007368 0.103517175 -0.49899775 1.5889344 0.8295814 -0.061991163 0.54834527 1.1935252 1.0735998 1.7267869 -1.3121021 0.70352864 1.2534125 -0.6173852 -0.3488404 1.7814265 -3.3370523 -1.0263333 0.47108436 1.1799937 0.19651504 -0.25436312 0.08798903 -2.6641774 -0.8417157 1.543101 -1.4160273 0.6657691 -2.3667467 1.3044877 -1.064995 -0.9703411 0.2084343 0.77469647 -1.9306793	Hexaamminecobalt(III) chloride is a cobalt coordination entity consisting of a hexaamminecobalt(III) cation in association with three chloride anions as counterions. It contains a hexaamminecobalt(3+).
32329	2.041842 4.8922696 -1.9044961 -1.5707471 -1.3922782 -3.762466 -5.4666557 1.2016886 -4.343304 5.6544952 4.8859897 -2.6470764 1.6004637 4.18608 4.1739154 -1.4307263 4.340834 -0.32292032 -6.6715794 4.640836 -3.4692879 -3.0776598 -2.504578 -3.0416846 -1.5613549 -0.15568867 -2.0166986 5.031112 -0.058263317 -7.66072 0.3965327 -1.0369138 -1.6303514 4.8914886 4.778155 0.3087354 0.04283525 5.7693787 0.24354675 -0.05325623 -3.5748608 3.7995076 6.3981924 -4.5649877 -0.8388268 -2.1327734 2.541534 -2.716281 -1.8203696 2.3201325 7.0972915 -3.7821338 3.0509923 0.8967023 -0.12827729 1.8076108 -0.98780656 -1.5744914 -4.1911354 0.177614 1.0127977 -1.330313 -0.7189339 8.867186 -2.4071846 2.1970255 -1.5047961 -0.41707703 -0.34874827 0.62886596 -2.8910723 2.3036144 -4.4553657 0.49779305 0.48104337 -1.0280035 -0.8526327 6.199569 3.0410643 5.3235292 -0.61898404 -1.1490554 0.9895585 3.844955 0.8953833 -3.145484 3.1398067 -2.4197927 7.3175845 -1.6436071 1.5410699 -1.9362078 -2.0315332 2.1426327 -0.528379 2.5175602 -1.7224323 -0.36688262 -2.229784 -1.3137091 -1.475847 -4.733883 -2.5821414 -0.20112997 1.8854762 2.2147348 1.0885499 -6.8239894 -2.2219608 2.699746 -2.6780224 -1.5885535 -4.383982 -2.3548899 5.6715245 -2.1619186 1.9981725 2.5131803 1.304325 3.2088373 1.4804274 0.07002004 -3.3427804 -0.41380492 7.5614862 -8.96577 5.891896 4.132599 1.9567137 4.126447 5.848734 0.9812322 -8.861498 4.709542 6.2843328 3.8727877 -0.3299907 -1.4701582 2.4725983 3.2435443 -2.2647505 1.0390657 -0.74520373 1.4059992 5.843965 -4.544741 -1.1821655 1.9949987 -3.7499433 2.3947701 3.2497685 -3.5929396 -8.100253 3.1609695 -0.63870084 -1.2081835 2.2417648 1.1742454 4.0907745 -5.934847 -3.1148844 -0.7978955 -5.72615 -1.2320789 0.5619495 -1.5242716 9.549137 5.733427 -5.4469743 -0.08933843 1.8180293 2.5814548 3.0414171 3.0279531 2.295969 -3.5119839 3.2962906 2.3888462 -6.1472335 -0.15871164 3.2499726 1.5866648 -5.475928 -0.12175445 3.9868782 -0.95765126 -7.026178 4.056056 -2.8734734 0.41138858 6.0118933 0.9518862 0.392564 -1.7543088 -0.45980617 -2.6273124 5.4279027 0.4238768 0.101090096 3.2073698 2.1962254 -5.0047283 1.788137 3.13328 1.8186733 0.650972 3.1271362 -0.53240454 2.3183208 4.5967436 -1.3189741 3.615352 2.4582114 -1.5891812 4.710518 2.2733505 -2.6193492 0.7192676 1.2549174 -0.9409801 2.3101745 -5.1586103 -3.5985367 -1.5744606 -5.6975036 -2.0054848 0.9842863 -0.42184082 0.38483018 0.114990085 3.4681613 5.1994333 1.944387 -3.0628073 -0.28237924 3.0987005 -1.3571258 -0.589053 -1.4300041 -3.553793 -0.6520988 -2.0048153 -2.3276904 1.2128161 -5.38547 -3.2652788 1.3734365 0.76353216 -5.3894005 -0.6734521 2.1839733 2.556214 2.4412174 0.1461149 0.9121246 2.136655 3.5573983 -4.124582 1.1302487 -3.80804 -3.1017091 0.93580985 -6.174656 -0.5232797 -3.6684947 -2.1819828 -0.75426626 -1.3135993 2.7921503 3.7909389 0.4112085 -1.8642975 0.59342575 6.5869617 6.50951 -4.5746207 -0.3961398 3.5606081 -0.04126391 -3.0325842 -7.0378404 -4.903165 -4.0956173 5.3071012 1.5890332 -1.6987303 2.7680514 -1.682617 2.705842 1.6941962 2.4117658 0.005950317 7.6119895 -0.4863347 0.4112317 -6.9750223 2.4859173 -0.25423062 0.9120503 4.3567224	Ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and dimethylamino groups, respectively. It has four possible diastereoisomers; the opioid analgesic drug tilidine is a racemate comprising the two trans diastereoisomers. It is an amino acid ester, a tertiary amino compound and an ethyl ester. It derives from an ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate.
6857574	-1.4455627 0.030894354 -0.81038135 0.36400738 -0.41412377 -4.402716 -0.23013808 1.2806832 -0.1752083 1.6038451 3.909986 -2.0767105 -1.5268292 0.8893094 2.969836 -3.2566571 -1.4413884 -1.3604009 -5.1309266 3.0721498 -4.891718 -1.6740956 -0.9200327 -1.8150728 -0.5953156 -0.40938407 -0.24635762 1.4369994 -3.5728142 -1.3847618 -2.9429162 -0.6450436 -0.23080984 4.615978 0.9160255 1.8774607 -1.685289 2.202161 0.04619649 -1.281026 -0.52366453 -0.5889689 2.3433979 2.9062583 -3.0672162 0.42191234 3.719443 -2.100893 -2.7284153 2.5076795 1.4333763 1.6206238 3.237659 2.5203643 -0.40216446 3.2164605 -2.8995621 0.4912727 -1.4986112 -1.7965655 1.3742437 -0.1318726 -0.22479852 -0.11451801 -4.5394635 1.4487894 1.1091237 0.77720845 0.574121 0.65229046 1.5132505 -0.7079263 0.022103209 -0.8499521 -1.978524 -2.506344 -3.2634337 2.9029474 3.1467948 3.8214078 1.2012327 -1.5129352 -0.8599131 1.6244733 0.20373753 -1.1373497 -3.5617218 1.7566135 2.1352987 0.5532297 -0.22864318 -0.81056875 -2.9419053 1.4824997 -0.34454703 0.67273605 4.9254146 -2.6437235 -1.3843392 1.8860737 -3.0708055 1.035251 -2.5340738 1.9095693 0.6745904 -0.72307056 -1.8032978 -1.4785153 0.6753605 0.93504226 -6.1803055 0.5986926 1.2603825 -1.5412837 0.15976116 1.3003485 0.9289133 0.94563484 -1.063066 4.914409 2.3283384 -0.28658262 -2.8219218 -3.8477113 1.5570382 -0.3428359 3.8587475 -0.9938544 0.08159331 1.1682321 1.8937969 -1.557065 -0.40888047 2.7658193 0.33165947 -0.23606777 4.067083 -2.5430708 1.2681408 1.5310628 -2.0686862 0.37240744 0.34082937 -0.2616967 5.6285906 0.10235286 -3.2764225 3.3351793 0.389948 -0.81361675 3.0603049 -2.8076735 1.6303518 -2.3837292 -0.65320694 0.6144957 1.0945243 -1.0888202 0.4988169 -0.16427897 -0.5451113 0.29658997 -2.8971884 2.7497244 0.4277416 -2.7167199 2.7282078 0.39050376 -3.0751462 -0.44629353 2.4172182 0.8827414 2.4787598 -0.25251624 0.16781068 1.1741619 4.129579 3.3194218 0.41569185 -0.8336321 -0.43848747 4.037688 -1.8762473 0.6268841 0.56758976 2.621436 -0.39345428 1.0203102 1.3483473 0.62640315 3.168118 3.6066353 2.8893843 1.2024394 -0.67777765 -2.0293713 3.3711767 0.48197433 -0.3563552 -1.0303088 -1.8331419 -5.4711437 4.2814736 4.171574 0.785839 2.0228496 -0.67077625 0.2837382 1.6892567 3.5190265 -2.7123053 1.1012827 -0.811911 1.1103711 2.7229433 0.32557717 -0.017372817 -0.73618716 -1.9210553 0.16392523 -1.449292 -1.0643466 -2.5976052 1.3319926 -1.2561076 -3.0485716 0.6439674 1.5386616 1.1220716 0.83656704 0.76198894 4.6896844 -0.085746914 1.8091729 -0.056459196 0.19447875 1.7147938 0.88189495 -2.392364 -0.59729254 1.0497622 -2.2357514 -1.4716889 0.12658325 -1.5851496 0.5291312 4.35056 -1.6223407 -2.2857637 -1.304186 -0.11441847 1.8270899 2.7207067 0.6676795 -2.35799 -0.11596034 0.73549396 -2.078793 0.27475822 -1.1151091 1.1864653 -1.2625005 0.98109305 1.2367157 -0.002184555 -2.9574466 0.79649794 1.619718 1.0458881 2.608578 0.4579229 -1.1624901 1.0246677 4.967083 4.2598734 -0.7060269 1.3549647 -0.90514505 2.4417675 -2.510137 -2.2949736 -1.6244555 -1.7024264 3.1358607 6.0701528 -3.4695034 2.7945545 0.08756761 3.973095 1.9089267 5.400098 -2.757235 3.435508 -1.52908 0.15978667 -1.4647498 -0.9250542 0.8878108 3.439088 0.6584168	Trithionate(1-) is a sulfur oxoanion. It is a conjugate base of a trithionic acid. It is a conjugate acid of a trithionate(2-).
53477674	5.3992615 21.51938 -0.53987217 2.4420204 3.3596838 -24.297863 7.8683934 10.919898 11.000322 6.9498577 8.329869 -6.5450974 -6.865224 12.803423 2.583144 -0.65205413 7.281552 -1.6279202 -25.863768 19.357098 -13.9840555 -15.949177 -18.103683 -2.9722977 -15.383861 1.9264358 0.1819877 9.839367 -1.9493206 -2.6191542 -1.598688 4.6887727 3.9059565 8.379872 18.893784 2.4212513 4.0889244 11.18151 -2.5267801 -5.4190645 -12.000771 7.577593 -8.588963 -8.371528 -14.246454 2.2066686 5.2011347 -0.6502762 -2.1608684 6.2889624 16.27431 -3.4122915 9.761241 5.694816 18.320637 -3.7371855 -3.5616412 3.1221516 -13.631981 -10.810684 6.9771333 -9.622986 9.828899 19.202066 -4.39552 4.143986 0.91602355 1.8115072 7.224428 -0.3069976 0.5166151 8.167055 -19.923594 9.768074 4.0376396 1.4130409 -19.130913 10.94285 0.8967937 4.1170573 -3.053328 -8.188951 -3.35888 -0.8847765 -4.0001726 -1.2418085 15.736079 3.7977738 12.697531 -5.269386 -3.6212327 -2.9726577 4.3369007 -0.62771076 -7.246174 -0.7305845 19.19948 -5.5159683 9.719364 -2.1157568 15.350636 8.375049 -15.822008 -5.3121305 0.95781404 -4.631792 1.7071257 -0.026985943 8.555474 11.534007 -14.069326 -2.6996706 -1.4118264 2.593367 13.027087 -4.4881334 -3.3621671 -1.3789228 9.719442 5.6354403 11.428048 3.8887296 -27.615784 2.3709912 4.973156 -13.545908 18.216333 12.193472 -7.6118083 13.243338 5.891918 7.0861325 -14.236017 15.903741 25.27201 0.5179492 17.647558 -2.643333 17.978004 13.597799 -0.6099337 0.7266176 -1.5268214 7.2930183 22.623217 -13.47359 -4.8914814 21.969355 -16.253164 5.8807573 17.35552 3.9418304 -20.501863 -1.6884978 -2.8918803 10.531817 22.543842 16.948622 19.749989 -7.5721455 -10.988681 3.9266782 -21.298206 1.2764335 4.0045257 -8.525686 28.84175 3.0779479 -14.907232 -4.244056 12.920343 16.025963 11.8967705 -4.7548857 -3.2936301 -3.1763873 19.64412 7.457366 7.2798 3.6841948 -8.335275 0.5804188 -8.15755 -1.7871066 9.05452 -0.18809667 8.228952 -7.555548 1.5585862 -5.7934437 7.5182214 11.75157 10.105944 -3.5360096 -2.2579591 9.514029 7.632342 -2.0717125 -11.158753 -1.548788 -9.331308 -6.605546 14.745538 11.810144 11.084296 7.495092 -1.6990077 3.741034 8.707252 17.705086 4.9724646 -0.2075792 -7.0458813 0.7280709 -3.1154835 4.197939 -4.03456 7.767173 15.198553 -2.6181622 -11.84062 -7.8783636 -0.19366702 10.73682 -2.9444585 -14.324937 -7.9838257 3.7289336 0.8504061 -1.6497084 0.8728909 8.644152 -3.0247192 4.2885714 -6.392317 -3.04356 13.118673 -7.3903294 -9.027472 -5.9205446 -0.0671245 3.1044593 0.07441745 -2.9021842 14.019211 -3.493649 -7.6998982 -7.1453424 4.609241 -5.4722233 3.70259 0.69645864 -1.2765683 4.0821986 3.482535 8.699096 -4.1879416 -17.66294 -3.665614 7.4961643 -7.2849355 -4.3431015 0.8877629 -1.9876558 8.478269 -5.8727946 7.7416577 -2.623092 2.0077398 -6.819754 0.15998797 8.414017 7.2911687 -16.719654 16.79536 13.17477 -6.0106435 -20.007317 1.2607827 4.6784754 11.428055 -10.226882 -9.347394 -0.7358429 5.6119065 -15.446869 3.6708965 -7.177563 3.2856443 -4.7875557 1.4601538 -13.974553 9.585062 -4.9761286 0.80882066 -9.686772 -9.7981615 4.6544876 10.106283 7.2472305	3-diphospho-1D-myo-inositol 1,4,5,6-tetrakisphosphate is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol.
23391637	1.7165085 6.4414225 5.5442815 -5.047176 1.2987115 2.3999958 -0.9146288 1.2846013 -2.014908 6.096734 6.606327 -3.777435 -2.7412262 2.2786956 -0.28249222 -4.066517 4.086888 1.1453385 -9.596521 3.8698149 -7.1843624 -4.681579 -3.4336095 -9.47931 -5.8327093 2.951647 1.5628762 9.457736 -5.803547 -2.33937 0.21424988 -1.1272737 0.542278 5.90809 6.9316034 3.0687048 0.38934106 10.84709 -4.575942 1.2076709 -5.2418694 -4.8809257 -1.4635231 -3.2535994 -5.44306 2.0994864 4.240605 0.30317113 -0.94654095 6.2240725 4.1352673 0.24307622 3.948555 -0.41309267 2.7148137 -0.8743484 0.39363998 0.6251142 -1.0689031 -6.058382 -0.58757263 -5.0974207 3.954883 6.7619033 4.268169 -1.9469981 3.006505 -3.9509916 3.9962218 0.1086224 -0.19188121 3.7556274 -4.0275855 4.9543 -2.9185257 0.8691208 -3.84251 9.031597 2.4550354 -0.9919641 -4.1382365 -2.4733684 -0.9730183 -1.2939957 1.3462472 0.8426326 3.77774 6.41667 14.8580065 -1.9806284 -0.7008136 -0.2861465 3.5586205 -0.10385743 -2.3962574 -1.4575375 4.283703 -0.18630032 4.740856 6.3560014 5.735491 5.212332 -3.2577217 -2.9026754 -2.9066713 1.957773 1.407867 2.7807581 3.105289 11.861143 -9.328955 0.23411274 -6.931958 -0.1259225 3.1086698 0.13876054 -4.30875 -0.31104368 -0.5470214 7.714261 7.8572826 0.33911383 -9.55291 -1.7053314 1.6608851 -12.786117 9.744179 6.312968 -0.9294123 7.760746 7.0533786 -7.68167 -5.0913157 9.002993 6.6799994 4.07515 1.0635794 2.0729885 13.65926 4.0149817 -9.466259 1.9506297 2.82686 5.4019074 11.132572 -12.545412 -4.883246 11.723169 -9.205542 3.745783 6.04489 2.1487036 -1.6771351 2.1986132 -5.863517 6.1693783 7.1286936 10.9718275 13.086379 -1.2664249 -7.344795 -1.5231992 -9.231181 -4.107877 7.329533 -0.06023211 7.980631 5.075498 -7.046631 5.071454 7.6719127 7.5702286 1.7255994 -4.807735 -2.0839667 -3.549556 14.035419 5.2489767 -7.162574 -6.2401304 -0.77385587 -2.2166471 -4.5083294 -0.17384009 2.9703984 2.7937026 1.7876197 3.0024102 1.2049925 0.59246665 2.6026835 8.686461 -0.40321705 3.0255337 0.67985326 3.2984655 0.6340215 2.319297 1.3620337 3.0745952 -5.9626007 -1.4316143 3.078404 7.9410014 2.871806 -1.917975 -3.2056756 -0.96642625 -2.9906075 4.2169685 -2.2611651 -0.8856702 -0.3316062 -6.223717 -1.2049333 2.1696382 -5.926404 4.292752 6.8820558 0.54303026 0.033191063 2.1050508 -3.7648346 4.087421 -11.637839 -3.5000029 -1.8388748 3.288172 1.6720725 -1.1534688 0.34478337 4.363993 -1.2530943 -3.8446698 -0.7595743 1.2232049 8.379178 2.532867 -4.2290244 0.7358534 4.1267877 -0.367093 1.636708 -4.6415453 6.9112306 1.9020357 3.500031 -1.132001 -3.0203757 3.899548 4.231434 2.167736 5.4562607 -1.4756722 -0.41044074 -3.1418393 3.6845164 -9.546427 -3.3679516 -1.3226026 0.19384044 -5.227077 -0.91705644 -3.7460918 9.828962 -2.3248239 3.2730455 -0.97095406 3.330118 -4.827571 -1.4944892 0.0744967 3.936896 -1.4561561 11.701907 10.459763 -2.9225368 -7.06489 2.2183304 1.9873322 -1.8384497 -2.7239208 -6.2506094 -4.0128007 11.650999 -2.2549374 -1.2409511 -2.0946424 6.770526 4.7465415 1.1567652 1.7735665 8.968294 -1.502821 7.1749263 -9.120672 -0.34669214 4.247526 2.8915598 4.4840474	Pentaerythritol ethoxylate (3/4 EO/OH) is a hydroxypolyether in which a hydroxy-poly(ethylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. It has a role as a crystallisation adjutant.
23677060	-0.24960864 0.3552857 0.22260542 -0.1405832 -1.5394834 -1.8483214 1.2559736 0.28645438 -0.5655882 2.0939145 3.675747 -1.5437655 0.54770267 -0.49366492 1.7275611 -1.9168538 -0.4644735 -1.275416 -3.0402951 1.6354482 -2.0245636 -2.1323774 -1.5997566 0.31111318 -1.4156665 0.43481266 -0.7694465 -0.93002045 -0.4854596 -1.8497816 -1.2674822 -0.6086502 0.9621229 1.7458725 1.3288779 1.0294241 -0.88945615 -0.06717861 1.8412752 2.1318474 -1.2970462 -0.9297518 -0.9731035 0.6206192 0.10507652 2.2555883 2.0887802 -1.2093453 -3.6945856 -0.43824434 3.0906594 0.06276058 1.0663133 1.8983612 2.0498836 2.072824 -0.5010737 1.0001613 -1.0774659 -0.21534711 2.1467335 -1.1555364 0.74108475 -0.67933184 -1.1089475 1.5571554 1.0974952 0.7305402 -1.6510085 0.3837185 0.7695243 0.06923086 -2.6391602 -0.048878767 -1.3498665 -1.2975818 -0.56572807 -1.6470685 0.9531569 0.4716981 -0.7561689 -1.8362696 -2.1614687 1.2627228 -0.038660187 -1.4054602 0.1489105 1.2663682 0.74030674 2.1379483 0.3235456 -1.0860214 -1.3222108 0.8546536 -0.50450647 0.9787293 3.0919013 -0.94389987 -0.5674825 0.34758192 1.8875592 0.09118136 -1.5192168 -0.27907786 0.484986 -1.3152437 -0.29941565 1.4108254 1.0601372 0.76555645 -2.999184 1.0812461 0.80344254 -0.05568458 0.38032287 0.66490656 -0.7601488 -2.0614848 0.4028655 0.90786016 1.5837971 -1.2238425 -1.6332066 -1.3560094 0.3280565 -0.10861744 0.91495514 1.0618018 -0.30934408 0.7845441 -0.48488697 0.45989478 -0.6018248 0.037368786 0.49923047 -0.78715044 1.9869704 -2.0222135 2.3656216 -0.44256252 -0.6332575 0.41756094 1.5216374 1.1935459 3.1094549 -0.5608798 -1.5116765 2.0043478 0.38265118 -0.76118004 0.35141668 -0.7248074 -1.385276 -0.28208062 0.50633967 0.571649 1.9843508 -0.03479799 -0.5651585 0.6195921 0.21982083 0.6132598 -1.2997378 1.7509706 1.5278099 -1.5365751 3.1167858 0.9541004 -1.6938368 -0.99389994 0.9434384 0.7814181 0.71220666 -0.58475137 0.79082465 -0.0041166283 3.452268 1.722801 -0.2550375 -0.92981213 -0.83156455 0.06968215 -1.4649744 -0.47713694 -1.0032511 0.5843278 -1.5332758 0.4086003 1.3790296 -0.5692279 1.7165587 2.433036 0.9846644 -0.12034854 -1.6003612 1.1825749 2.4727156 -0.5625107 0.5269018 -0.91808635 -1.3275628 -1.543628 2.3079698 2.495153 -0.75208455 -1.0685601 0.38462114 0.8234811 1.6794068 1.8626328 -1.1554577 2.0074995 0.0012918673 1.0207939 1.9011725 -0.3993573 -1.7539852 1.6330956 1.3914768 0.64356804 0.7145998 -1.4414667 0.3222188 1.0248953 -0.95425767 -1.3858504 1.4602389 -0.7979915 0.17833152 0.24166763 -0.061718237 2.076393 -0.4214081 1.4777439 0.40568906 -0.62542564 -1.7877396 -0.11665949 0.2957584 -0.81825554 1.1871487 -1.2441661 -1.0161309 0.35176137 0.09827614 -0.26969215 1.156031 -0.14659464 -1.6600804 0.995415 -0.07854581 1.4574615 1.4612048 2.5139453 -0.26208767 0.2347117 0.19639179 -1.4255308 1.3622043 0.22854754 -0.02361671 -0.30580422 -0.22604641 0.2623015 0.056802273 -1.4605236 1.4407623 1.9499049 2.763321 0.4422526 1.128554 1.0810379 1.0481951 2.752267 1.7936716 -0.19424751 2.178839 1.3502065 0.6746227 0.15892558 0.50263923 -1.5259792 -2.2960427 0.5453926 4.1585636 -1.3371444 -0.58146805 1.0950481 0.63592726 1.6930573 4.13699 -1.1772826 0.9310187 -1.3879033 0.3191041 -0.9333466 -0.98992515 1.1836245 3.6064117 -1.1192566	Sodium dihydrogen arsenate is an inorganic sodium salt that is the monosodium salt of arsenic acid. It has a role as a carcinogenic agent. It contains an arsenate(1-).
16061140	7.356998 12.171392 1.1361867 -5.6027927 -3.183745 -8.936617 -8.120136 2.7549086 -10.647128 9.559432 13.442393 -6.3221936 5.5369883 6.369142 4.5510554 -6.505067 8.897534 5.116235 -18.355757 7.018662 -2.1656306 -6.6938515 -3.527228 -8.097348 -9.439669 4.669374 7.259581 13.677304 -4.3427844 -8.425755 -0.62186766 -3.800746 -4.598979 6.28507 18.515846 7.456455 1.1407773 4.9402237 1.2672051 2.1756465 1.6514254 -3.8951619 0.010326363 0.8839065 -7.1276665 4.782303 -0.7878933 1.664802 -2.7075522 1.9861352 8.165071 5.8914237 5.3996797 5.1322336 0.46595842 -3.9262955 -4.7865405 2.180672 2.5281105 -6.0032034 1.9709086 -7.1058965 -2.2186732 9.804686 1.3886689 0.13673785 4.8263636 0.93231446 6.101494 -12.367493 8.165314 -0.62891096 -6.982551 0.0907563 -0.7535074 1.9985256 -8.103323 9.753993 2.9256673 4.5570745 -4.201001 1.8919858 2.465429 12.033407 2.0763805 -2.3267796 -4.430489 -3.3847227 10.337862 -6.5434833 4.677074 2.8101532 8.52145 -1.9464661 -3.309145 1.6767815 -2.1759791 0.41197583 -1.5490491 1.0491309 5.3050113 -1.6868114 -7.3790855 -2.0908954 -3.0716937 7.5931273 -3.2482965 2.2351909 3.9516172 5.009124 -5.2965236 -1.111408 -11.399775 -7.349749 -0.3300102 -0.20177323 -9.713912 9.143771 6.484599 10.451377 12.597224 -1.062091 5.620634 2.8585126 10.631498 -19.999033 11.685198 11.737745 -7.261966 9.358272 8.784068 -3.951668 -5.9082985 4.3157473 10.512613 -6.6091337 2.7917445 0.40930387 12.6082735 6.2275357 -0.48582727 0.29144704 4.868692 6.47927 9.808577 -14.21448 -4.835959 9.126448 -8.21938 -3.8608043 -2.7789252 -3.0465748 -11.321467 4.2723236 1.8206538 -2.7531905 -1.2823534 9.644316 14.648622 -3.33024 -12.70988 8.907118 1.2848048 -4.8223267 9.67763 0.4036686 5.9184756 12.394928 -3.2321825 3.5074565 -2.415958 11.378018 -0.38148335 3.7516224 -3.7495537 4.469073 13.024517 3.7821 -3.4849834 -1.9145002 1.8880302 2.5505853 -10.44764 -2.0570784 5.6415596 3.1030078 -6.1960483 -4.1826944 2.6978261 5.03139 3.871292 10.833813 3.027332 -3.8748794 6.3842454 8.426297 9.6424675 1.3231415 7.493983 3.6044233 4.7545457 3.0686677 0.57746136 -0.5513343 3.5819662 -4.603301 1.4186437 -9.032623 5.103046 -4.249467 0.27518 4.1886754 7.988089 -8.646244 5.8005695 -3.6360784 3.3859384 -7.791628 5.3480916 -4.2589517 -2.2134411 9.069452 -4.9912925 4.389785 -12.929029 3.9234838 -10.432488 -0.30086312 -2.6484916 6.4147396 5.2246413 2.0715153 3.4579444 -3.3251944 3.2058134 -3.5432541 5.4317026 -5.811413 -8.99773 -13.3069105 -5.6975317 -2.6610548 0.2714124 -5.9148846 0.35685778 7.263295 -5.038764 -0.8670297 -5.1004887 8.860949 9.081374 3.351238 -0.21099731 2.9835072 4.2460933 -5.504731 10.93144 -1.0562823 -11.458327 -6.0265503 4.4142003 -6.9727864 -4.8401833 -4.512998 0.35210657 4.005024 12.880959 -1.9462003 9.075104 -1.6672301 -5.1020694 -2.3091648 0.2588396 0.51859814 0.2306165 13.012425 0.022848755 4.1479673 6.8162465 -4.5002217 -9.321407 8.961255 -3.6292675 4.5944395 6.9231095 5.629646 -1.1097246 -2.2670631 9.808791 8.681245 4.662522 1.1407646 4.6438165 -1.0738066 1.5020046 -0.6518766 0.14340404 3.13861 3.563859 2.346525	(4Z,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid is a polyunsaturated fatty acid that is (4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 7 and 8 as well as a hydroxy substituent at the 17S-position. It is an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate.
12309449	2.1378834 2.8688822 -2.4311202 -2.9122396 -5.3618503 0.67862916 -3.5998645 -0.11316284 -1.9642457 5.4176965 3.2719007 -2.9833782 1.8393171 7.7195444 1.5406536 -0.44285443 5.947275 -2.758919 -4.07909 2.5447826 -3.7574217 -4.203326 -5.2407446 -1.9530014 -5.172246 -1.0014057 -0.05113828 8.020205 -0.1040571 -2.528466 0.6812407 -0.747002 -2.2983687 2.804699 6.7565403 0.67059404 -0.19304699 2.407521 -1.8331991 0.404014 -0.88213444 -0.46634173 5.314618 -2.0568447 0.090889126 -2.7107217 1.5584815 -2.5018604 -1.2036228 2.5813549 5.148326 -3.2193127 2.8651805 1.5695853 1.7795436 3.9268012 -0.264102 2.8271441 -0.44978496 -0.19321506 1.4105967 -3.1113472 -2.0846531 7.9773464 -0.7546442 1.4183513 1.6543399 1.4001751 1.9232681 -1.5583997 -0.21444865 3.3341684 -4.091639 -2.020863 0.75935215 -1.8450321 -3.503222 5.1935887 4.052643 4.456086 -2.9909868 0.96895224 0.3740021 5.091063 1.9791607 -3.0248418 0.8945844 -3.259294 8.030905 -2.0712671 -0.99874985 0.56066835 -0.5721273 1.978248 -1.2951037 2.83503 0.10836113 0.90085304 -2.613988 -0.20995477 3.002855 -5.9538593 -3.64437 -0.012080744 0.01511037 1.354944 -3.4023328 -3.6952982 -1.2054472 3.1428437 -2.1600637 -0.9563334 -2.36485 -0.35685927 0.094153374 -2.319557 -0.64871967 -0.79147106 2.8238647 4.4636264 0.6693783 1.286624 0.12919593 -0.42166877 2.7522357 -5.996484 3.9095712 1.3403499 -1.1946187 1.9380424 2.7033007 -1.5599174 -7.550643 0.74903417 3.822926 1.2329891 0.2357638 2.002835 6.7380714 2.818735 -4.140565 -0.37234083 -1.1071633 3.034261 0.89034057 -6.5184836 -2.50584 1.6878216 -4.430349 0.6972927 -4.224481 -2.1365638 -6.59308 4.202809 4.2392826 -3.1798089 -0.18590944 4.9475136 2.711621 -2.6286209 -0.8246162 2.8085537 -1.1365502 -3.5976949 -4.601584 0.6534659 1.560385 2.4492517 -1.9639206 -0.17490226 -1.6179941 2.7117262 -1.1092653 0.83598167 -1.1339878 -3.0283568 1.2219328 3.0196962 -0.8688435 -0.009269875 1.6495415 2.5455515 -1.8410827 -0.6974738 4.332554 -1.4389058 -7.5647984 2.2344594 0.7346673 2.1851678 4.770599 3.8403525 1.1264611 -3.6426718 1.6247047 -1.1009972 4.86565 -0.4939175 2.8150852 2.4918559 1.2576742 -0.38211548 3.378399 3.3975935 -1.4927772 -0.2747501 2.4998732 -2.3415446 2.3656604 2.233784 0.026705623 1.6818275 -1.8618369 -2.7275884 1.6123798 0.4308729 0.15896592 -1.6256064 2.0119503 1.6771201 1.9959582 0.38500476 -2.1329157 1.1139317 -4.9615755 -0.2817038 -0.9288034 0.7915657 -0.95738566 2.4573011 0.6595428 1.7411906 3.8660882 -5.113466 4.0739594 1.1997228 0.91188645 -0.7947012 -0.3047771 -4.9853926 -1.9921398 0.7756005 0.37000707 -0.8230629 -3.2272816 -0.13697591 -0.3475613 1.3310426 -2.3256583 -1.6862987 0.4786919 2.2538865 0.865513 0.37820855 1.6116813 1.254997 3.1699414 -1.7245718 1.5658168 -0.057120323 -3.3705254 1.2199447 -4.661117 -2.1744282 -4.985213 0.28372568 2.111435 0.0069604367 2.356688 -0.18050084 -2.3385012 -1.555045 -1.7283456 4.8627934 1.8870658 -4.456584 1.4497291 5.1107235 0.23634225 -4.2452254 -8.795449 -0.7406316 -3.2090528 2.8916593 0.8499523 -3.530064 -5.7483983 -0.49738908 3.6276689 2.5086482 2.4663465 0.9393191 6.044491 0.78150153 -2.5616465 -5.6884303 0.92501503 -0.146656 -1.2168396 2.9767656	Delta-elemene is a sesquiterpene that is cyclohexene that is substituted at positions 1, 3, 4, and 4 by isopropyl, isopropenyl, methyl, and vinyl groups, respectively (the R,R stereoisomer). It has a role as an apoptosis inducer and a plant metabolite. It is a monocyclic hydrocarbon, a cyclic olefin and a sesquiterpene.
71581143	9.649935 26.645231 6.0160227 -13.064335 7.239016 -28.608725 -8.169259 18.314016 -4.5555043 19.88274 26.301056 -21.39948 3.4507763 8.140954 6.3880367 -11.8621645 10.439841 7.75994 -44.083168 14.371944 -20.81204 -18.454584 -17.378332 -28.753214 -20.50669 15.276859 5.382119 29.535385 -13.306557 -19.21031 0.850382 -5.9685316 0.52317405 20.478281 31.991623 15.633201 0.93655753 32.357273 -1.161925 10.170972 -10.772453 -12.088875 -7.1071854 -9.599152 -29.542326 2.1115062 5.4839344 3.1541936 -4.7609153 15.594635 28.918005 6.1487923 20.494215 18.004896 21.655647 -14.037777 1.6189586 -0.67861724 -6.612303 -17.715883 3.681615 -24.469635 10.088015 31.86439 1.476392 -0.064658426 5.5825014 0.6603623 10.374683 -5.6546674 3.5005069 3.4971359 -24.83019 13.802694 -1.8435409 6.5323563 -19.145008 18.75951 9.614257 8.100582 -14.383244 -8.650605 2.3197522 21.004438 4.1696362 -2.802843 12.695178 6.8671565 29.499596 -20.44995 -1.0639255 4.3330584 17.58948 -0.10384087 -7.2667403 -2.997721 13.973141 -1.9395461 10.7042055 11.037197 15.671018 12.846509 -17.874992 -2.2734332 -11.585364 5.685058 2.809964 2.1289961 13.844183 31.388697 -22.995768 1.23794 -23.861364 -7.3888116 12.84542 -1.4585006 -10.117723 9.688114 21.12962 25.152632 33.70963 1.5352716 -24.722794 0.41628835 20.352917 -42.97118 37.2419 29.534105 -7.22044 31.789541 25.974812 -9.823262 -21.661304 22.336153 35.531647 -5.1061544 13.456511 1.7889773 40.21856 18.864517 -7.2454 -4.1912775 7.959971 21.524256 38.087017 -40.7483 -12.846211 38.77883 -34.06423 3.504591 16.946442 -1.6664815 -33.31868 7.4518256 -13.077645 9.457852 21.363998 31.83694 41.328033 -14.370567 -25.948555 6.8603554 -25.88182 -16.570364 20.048811 -8.007461 32.589844 24.590855 -19.224634 5.949979 8.780349 20.45075 10.535698 -3.310874 0.32451132 -4.4252934 38.95454 12.26473 -14.374062 -13.629791 1.9336368 0.5981385 -11.140903 -1.6041745 24.876295 6.143863 -5.270045 -6.1720967 8.987176 8.190504 16.960964 25.321787 2.0225608 -6.648093 -2.7217472 13.322477 7.107872 3.4573426 5.2466354 1.4183242 -11.179849 -9.153643 15.60604 15.930619 6.99192 -5.639489 3.0690813 -7.767094 13.414908 10.187291 -1.4504755 6.6870675 9.492945 -9.321191 4.373524 7.7141957 -7.8594003 2.1414783 21.344711 -7.3278475 -8.86938 2.1363676 -15.121994 12.683935 -37.702335 -4.339649 -15.002135 -0.6944385 -5.183774 6.5274057 3.4552898 14.078082 -10.404717 -11.120138 1.0373443 2.480874 30.991514 -5.6296096 -11.595255 -8.895944 2.757433 -3.2066047 1.8467164 -7.9271674 12.466369 4.539258 1.2020888 -10.225056 -8.785186 13.54327 23.412111 7.8332825 3.6991093 3.5042005 1.9657779 2.0952969 14.527958 -26.62135 -16.69898 -9.677482 0.8213915 -15.311847 -8.107618 -7.8877463 11.055875 -2.8289971 14.314773 -4.936517 19.093855 -9.560398 -7.65225 1.9869646 12.365503 0.3047991 18.59355 22.24714 -6.6275177 -13.591763 10.765956 -4.5607777 -6.5428095 -1.9626219 -12.925044 0.6148754 21.699974 -0.6447786 2.0228488 -10.745973 17.28334 4.422921 20.499495 -1.7486308 20.67197 -5.460807 8.3861475 -20.296503 3.7676215 8.784694 8.68416 10.646314	(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-).
12590335	1.0209004 3.981252 1.2759584 -5.1993356 0.7245564 -4.592738 -2.8275433 3.452465 -4.4003487 2.3910375 4.2147665 -8.08497 -0.35744253 -1.0012052 -1.9269376 -2.4318576 -2.0816014 1.6817048 -8.216227 0.8363216 -4.9818087 -3.6868026 -0.78765064 -8.229993 -1.6679428 5.199953 0.2743841 4.5787826 -3.5071163 -4.731882 1.4792864 -3.6354554 -1.108182 4.125908 5.392821 3.822851 -4.4434896 8.582956 -2.2985814 4.5489545 -2.2966835 -5.92163 -0.81025124 -1.7232136 -6.7233524 0.41087317 -2.0809371 3.227197 -0.8070227 5.8386445 4.391946 2.23822 3.0748885 3.1557367 2.7486482 -3.8663616 2.6331744 -0.29715443 -0.38731572 -3.188692 -1.9014081 -7.9852448 3.4795702 9.178314 2.710987 0.80386436 0.95041347 -0.14360452 -0.025841579 -0.6259672 -0.20557329 0.12441161 -3.4660797 3.0731337 -2.1977935 0.57320046 -0.45106795 4.505291 0.5326376 1.519691 -5.5220203 -1.4569865 0.6157431 4.9716988 2.3454273 -1.5761223 3.9673443 2.5384605 9.061311 -2.9308443 1.2869521 2.2217424 2.1679907 -0.89071715 1.3889608 1.565447 0.12837458 0.8114783 2.0363164 4.6228356 4.4330006 3.424641 -3.521724 -1.604708 -4.1113367 1.8204898 0.3352298 3.7226071 1.357787 4.7401166 -3.2907803 1.6772674 -5.5033984 -1.6380781 2.4033496 -1.7295947 -1.3529173 3.0363255 4.581951 6.5257826 6.643471 3.2863173 -6.5943575 0.22531827 1.2705574 -7.7059026 4.848497 7.9879274 -0.19174096 2.6126063 7.764919 -2.806912 -2.8761263 3.2395291 5.5042152 -2.086853 1.6395767 1.9835483 10.278132 -1.333189 -4.7661686 0.5111222 1.1205732 3.771346 8.501806 -9.843449 -3.2876701 7.281012 -5.152159 1.7546217 2.3929687 0.0029520094 -5.880941 2.769602 -2.8699787 2.6329865 4.8669333 7.2196336 9.059591 -0.7290985 -5.6874948 0.85389644 -3.841569 -5.26547 4.7355447 0.4497562 6.000738 4.5382605 -1.9356109 4.9377704 1.7828418 6.9233174 -0.3627418 -0.37526387 -2.4419985 -0.28138787 10.330959 5.0414586 -8.508535 -10.121825 0.11443351 -0.048379183 -4.3066382 1.1418955 5.805561 2.765367 0.0026751682 -0.09161482 4.912512 5.8820076 2.202876 8.370384 -2.22819 -1.0109458 -0.0969899 1.9778289 0.6265869 4.3220067 2.8349702 0.18200622 -3.137974 -0.3667696 2.9890294 2.2359183 2.7561073 -4.6426373 -0.40777245 -0.22147197 0.5269764 0.6470385 -0.900344 -0.6499802 2.4648347 -4.32418 -0.8354402 0.9252215 -4.4664907 -0.06849617 5.962102 -3.1420152 -2.4664376 2.6589036 -2.3679361 3.9471865 -12.258459 0.9698314 -4.494872 0.29380828 -4.977236 5.350028 0.07119377 1.7898765 -3.757162 -2.591693 1.6042519 -0.6073255 7.0632424 0.6340769 -3.3942869 -0.15561444 -0.80207443 -2.435133 2.7399197 -1.7109497 4.20067 2.3667972 -0.053937048 -2.389364 -2.804774 4.49285 4.426566 0.27689886 -0.7167172 2.7845094 1.3440456 -2.4045963 3.672764 -5.3252454 -4.1982536 -1.1432354 0.901885 -3.953821 -0.10529655 -2.250626 4.521577 0.56016964 1.9273767 -3.3276777 5.728221 -2.4094563 -2.590785 -2.4714453 -0.91930175 0.15648805 3.015109 7.2994814 -2.1817079 -3.1331604 4.601671 -2.2716222 -3.3326771 -1.1033956 -1.4330086 -0.8874657 7.356089 1.276745 0.18897566 0.35687405 4.9999475 3.2539794 5.6861215 0.8780071 5.468814 -2.3404052 1.3906009 -7.168549 2.117972 0.2763245 2.6889968 3.8024817	Tetradecasphinganine is a sphingoid obtained by formal hydrogenation of the C=C bond of tetradecasphingosine It is a sphingoid and an aminodiol. It is a conjugate base of a tetradecasphinganine(1+).
6436173	-3.4210582 11.405312 -9.856201 -2.0780041 -7.00097 -16.647524 -13.38451 1.8861814 11.068141 8.9382 6.888334 -13.669605 -4.1154747 31.400948 12.797722 -2.2008388 16.816936 -3.1421309 -33.595963 10.454716 -8.081867 -22.117142 -6.595266 -4.2597084 -6.6772857 -0.52385473 -2.5878081 20.247988 -3.143639 -14.027989 1.8519927 -4.295854 5.7468224 14.020464 16.482443 5.177208 -0.8802274 11.103457 -1.1413946 -4.375905 -2.0976844 10.473159 3.186149 -17.530746 0.50398266 -10.337656 9.267953 -4.605063 4.7851524 17.953892 16.61447 -9.697279 13.770119 6.3618445 7.4683385 5.197382 -11.490319 -3.9669707 -9.141882 -2.400165 5.316234 -7.927646 -3.962818 11.317833 -9.175632 -1.8482443 4.8170085 17.733114 -1.0137373 -1.1319941 0.7986857 2.6388328 -16.446058 -2.795651 -1.3973218 -9.411098 -16.469107 20.0453 15.131519 19.636084 -5.5073085 -7.206183 3.253257 8.347307 1.8917252 -6.5122776 4.9465055 -7.775464 19.125711 -10.728451 -6.705731 -3.9822018 2.1861553 1.3771284 -2.7917771 6.7652364 5.5240755 7.1822896 -5.175878 -5.04208 1.7859112 -19.1836 -19.041574 -0.39359003 15.195421 4.090383 4.030682 -13.512287 -0.449572 3.4263382 -9.276958 0.14486775 -6.954013 -6.310746 20.90676 -9.107374 5.8994646 0.24863766 12.461532 13.459639 10.279999 -0.6288225 -12.189312 -6.561686 15.959694 -23.942877 27.002127 5.169241 -10.94566 15.315091 9.103587 5.6538663 -21.606195 10.828316 29.916294 10.546227 2.0906253 -0.83957624 14.62652 27.48234 -7.0027933 -5.2282233 -9.063841 6.547019 20.400013 -11.844702 -8.289805 11.219819 -18.455256 -0.88826835 10.649687 -4.8028646 -35.35281 7.605022 -3.78331 -0.6658874 18.502926 8.531277 9.281207 -16.10445 -11.894714 4.665058 -9.043402 -6.022874 12.042598 -6.934107 28.182077 16.65356 -16.820488 -7.8321986 4.84103 12.830191 11.541286 0.48679772 -1.0694805 -6.342017 6.25947 10.563788 -1.7745609 5.8543344 1.0777363 -0.8223353 -15.04782 -9.96875 6.2729445 -13.620652 -19.035212 10.0510845 3.0670187 1.6396167 14.810972 3.9652977 -0.26688775 2.02825 -2.384345 -4.400459 6.66453 -7.3962107 0.46323076 2.2874062 2.5820448 -13.328584 4.5618644 17.56234 -0.060057007 4.4065456 4.6110644 -8.807407 13.220375 7.9945507 -0.70089245 11.080226 -0.21262567 -2.4188309 1.9194933 5.054341 0.059650004 8.953056 -0.9552981 -9.983377 2.504686 -20.662645 -8.353429 0.59796345 -11.412857 -10.809628 4.0154305 -4.841986 8.852738 -7.9749064 10.532181 17.903736 6.8246293 -7.6286945 -3.884131 0.28044507 4.428256 -1.1322173 -5.539303 -10.911275 -2.7571402 -9.052503 -11.622811 1.4919182 1.5882154 -6.15603 6.712567 -0.43714353 -7.077261 -10.320011 7.344716 9.370723 2.242617 4.9521923 0.89258665 5.8651867 6.670977 -13.525193 1.469504 -6.2380576 -8.780084 -6.5866027 -14.966649 3.3277836 -14.144161 1.6355296 1.2682683 0.09880225 2.5735178 7.075182 8.358771 -6.7408123 0.59373605 14.831336 15.785856 -5.4795313 8.697702 8.328748 2.8006806 -1.4669338 -20.101364 -9.978995 -7.7274976 15.090269 10.267962 -14.355481 -3.365077 -1.7283595 12.571671 3.9185483 -0.18754175 -2.7953677 24.230034 -6.8381968 -1.9507477 -20.049898 4.257873 -4.6610107 0.63677514 9.681713	Rifaximin is a semisynthetic member of the class of rifamycins and non-systemic gastrointestinal site-specific broad spectrum antibiotic. Used in the treatment of traveller's diarrhoea, hepatic encephalopathy and irritable bowel syndrome. It has a role as a gastrointestinal drug, an orphan drug and an antimicrobial agent. It is a member of rifamycins, an acetate ester, a lactam, an organic heterohexacyclic compound, a macrocycle, a semisynthetic derivative and a cyclic ketal.
91766	-2.9318197 8.685251 -5.818045 -4.5594254 5.628228 -9.895528 -14.321 2.1602051 -5.8933563 1.7954445 9.615777 -6.8339086 -1.1443939 9.926691 -0.5783266 -0.947058 8.614052 -2.832283 -16.944242 11.585533 -14.360236 -4.291239 3.5909283 -11.589038 -2.6196337 -2.3272276 3.6911387 7.4588532 2.1204515 -2.589858 -2.5838127 1.2272147 7.7064466 10.172252 -3.9616504 8.09263 13.551061 3.4171224 -1.1708457 -0.65690917 -6.983441 2.054493 1.6490588 -8.204342 -5.355321 -7.443962 10.730572 -9.791491 0.23775539 3.6638052 10.67561 8.1489935 8.260865 3.378377 -3.5136418 3.5172873 -1.2021223 -9.09613 -8.093404 -3.0885825 4.1304283 2.314442 0.4535244 0.5825077 -2.033108 5.1361227 4.2491403 1.4535285 1.4057562 6.9184475 -0.3639499 6.305211 -1.8791714 1.3965979 -8.05224 -3.4314396 -1.6365434 6.7022862 16.706528 7.5294456 7.370737 -6.763677 -1.6288507 -0.98618746 3.1770215 -7.396486 -0.5143995 0.5729916 16.002901 -0.25143105 -10.31586 -15.258993 0.03913454 3.6643867 1.7325623 3.2594066 5.312067 -2.9202244 -11.536536 5.7102394 3.71227 -6.142937 -5.3436065 -4.65705 -0.40645868 5.714118 -0.28437322 -0.8934702 0.40063855 5.262463 -7.221099 -4.6210837 -2.7547421 -3.4647017 2.7303815 -9.617397 -0.29374892 5.6922746 -1.2050769 6.82136 7.8671455 -10.487513 -8.789506 -3.8749597 7.8640165 -7.325074 13.736671 10.060515 -1.060112 4.1866517 10.831366 -2.7800145 -18.303553 10.007273 13.662567 8.652989 -3.7345254 -9.769872 2.7145581 6.384905 -1.2571601 0.4820239 2.4959314 8.652884 14.269449 -18.863045 -6.3145876 6.046079 -10.919931 3.6990783 9.013767 -10.077702 -10.311358 6.926118 -2.404461 -3.7180777 10.933781 3.2795508 -1.4747036 -9.980889 -1.2033037 -4.2199473 -6.2888994 -2.2444675 3.0268333 -8.107038 18.283987 1.9029984 -6.5555677 -6.984686 -4.6756825 -3.5668766 17.166628 -2.6443086 12.258723 -10.698492 10.022559 -1.2527966 -8.116784 2.775482 16.369404 1.9766555 -5.0827 -2.9764006 11.598273 1.4816315 -14.17428 4.284774 2.1368828 3.8392127 17.971668 -2.1817303 -0.75967616 -9.195581 -6.4488845 -6.3948135 5.607583 -3.1044986 -3.7857647 2.6941528 3.6731374 -9.296511 2.818701 2.9262617 -3.4402127 3.453057 -4.6976304 -2.5458212 11.11781 5.018408 -6.9569516 11.83396 4.368742 6.3420835 14.268587 5.2557397 -8.936524 4.839883 -9.348037 -2.781223 9.286053 -10.906042 -15.131931 -7.1573486 -10.130167 0.032208122 8.834601 -3.0186963 5.2943783 -2.9114163 6.0567307 20.889772 2.7195108 -6.246815 -3.334418 5.809414 -3.9258487 5.4051914 2.6178575 0.5818882 3.2009096 -5.1131263 -4.709781 8.830179 -0.7701513 -3.3767307 10.154983 4.6359577 -11.711826 2.7180462 3.478167 13.451463 13.258681 -2.6350756 -16.242306 -0.4581545 7.447199 -9.217576 7.125891 -9.350096 -4.7206764 -1.5240967 -5.2996073 5.09087 -12.483859 -4.6270146 -1.1157665 2.4337053 2.1842823 3.8854947 8.033296 -2.469666 6.5870233 12.260711 21.375746 -11.11552 3.3333077 7.157251 -0.6993195 -0.982201 -16.409315 -6.4843636 -11.200823 11.437788 5.204554 -1.7898972 3.1051729 -7.4715786 2.6808875 -1.8091125 6.8129 3.126389 11.735285 -5.8519754 4.8920646 -12.4689 2.505343 9.417567 2.6040726 7.7424817	Flufenoxuron is a benzoylurea insecticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a difluorobenzene. It has a role as a mite growth regulator. It derives from a diphenyl ether.
134131607	-1.0591693 3.4372475 -1.8080616 -1.6920274 -5.1896095 -6.198358 -3.5101986 -0.21919361 4.7182336 3.1490803 8.527654 -7.5180635 -1.7232523 14.35871 6.277951 -0.93668497 10.543432 -1.5983396 -15.039198 6.525297 -3.0890942 -10.670254 -3.777832 -1.9679683 -3.4348145 -0.49030632 -0.67571163 11.055758 -1.363779 -4.9991016 1.7553035 -2.7931027 3.160903 7.81862 6.9242563 3.0250463 -1.5464392 4.925778 -0.013321459 -2.5109525 -3.1458082 5.338029 3.3856528 -8.234073 2.5443618 -3.573265 4.9004874 -3.4819357 1.2901546 6.6755137 7.087524 -4.636189 4.826077 4.034198 0.5198763 6.1914043 -6.464787 0.5429447 -4.0729723 -2.5791829 1.8456911 -3.0886233 -4.4435124 8.716477 -2.814057 -3.7718813 4.388042 4.8685546 0.05177796 1.1224875 -1.0798147 -1.630843 -4.280775 1.1218495 0.6110206 -3.850811 -6.7114115 13.592421 7.191095 9.445407 -1.998438 -5.0224605 0.039573103 4.3724265 1.8609284 -3.446764 -0.24179032 -4.891481 12.016918 -4.736031 -0.07927416 -3.047843 -1.058551 -0.022701219 -0.06770946 3.9952545 3.3986564 2.510955 -3.4031267 -2.1951106 0.8470261 -9.361684 -9.182694 -0.29737312 6.976056 4.451466 -0.022315953 -8.378033 -0.43592846 3.4130375 -6.813657 1.3203497 -0.47601476 -1.9092008 10.231179 -4.1770053 0.15154386 -1.5762862 5.6513143 7.208822 3.692029 1.3920932 -5.9080276 -2.0283618 8.855233 -11.347935 8.037566 4.2672706 -6.2830095 6.1710877 2.461368 1.699584 -11.145714 3.7793832 14.346521 5.639666 1.9303199 -0.15405673 7.0207567 11.461356 -4.185137 -2.220036 -3.6823149 4.00632 8.700384 -6.7325845 -6.0052843 3.831666 -5.658311 -2.1359682 4.2332315 -0.27333227 -13.777118 3.389707 -1.1260428 2.6483724 7.570195 3.0006967 2.9980178 -7.706881 -5.917894 1.2407155 -3.771444 -2.6795592 4.4401803 -3.470385 14.706968 7.094004 -9.683512 -5.425358 2.099581 6.372522 5.957684 -2.019024 -1.0504302 -2.2070944 3.6639237 4.728901 -2.2907183 4.001716 -0.60087633 -0.13093188 -10.100292 -2.4776251 2.6926203 -2.888321 -7.391126 4.600014 1.2942845 0.90427977 5.25 0.8740033 2.0537817 -0.5442674 0.35540608 0.19001962 6.2966213 -3.2879157 0.16530906 0.79046506 2.2607977 -3.0088367 2.2451687 6.916682 0.8703404 2.1655333 2.0188463 -2.2293239 5.234913 4.516546 -1.0184144 3.2727396 -2.2076452 -3.6145048 3.3596745 1.394215 -0.7402687 3.9639993 -0.98841846 0.14228441 2.8928235 -9.417136 -4.0466933 0.20989634 -5.273352 -5.256219 4.4805007 -1.2478622 2.8749886 -2.269575 4.5755243 8.389244 3.8310454 -2.4471128 -2.5005274 0.41467282 -0.12111365 0.5366255 -2.9452062 -6.778545 -1.3085366 -4.662809 -6.586735 1.3850006 -0.07609108 -2.0438507 2.8088286 1.0583808 -4.4154663 -3.5054202 2.9126456 2.6579905 2.482346 1.8500484 -1.856432 2.5742629 2.457551 -5.881629 1.8060751 -3.6245482 -4.408382 -4.2342644 -5.843514 4.286588 -6.264153 -1.6730442 0.17024958 0.5647508 2.7475715 2.5103037 4.7473025 -5.057104 -1.4173529 10.2958765 9.874247 -1.32674 3.4333994 5.0990496 1.5809104 -2.9039392 -11.81531 -6.4489217 -6.5146284 7.3364177 5.641406 -6.65622 -2.562029 0.19268422 8.713277 2.6155033 1.9503963 -2.4697225 13.395177 -1.0045762 -0.015835006 -8.809824 2.158983 -3.1634345 1.7351321 6.79588	Rhizopycnolide A is a benzochromene that is benzo[c]chromen-6-one which is substituted by hydroxy groups at positions 1, 4 and 7, methoxy groups at positions 3 and 9, a methyl group at position 1, and a 2-carboxy-2-hydroxyethyl group at position 4, and in which the carboxy group has undergone condensation with the 4-hydroxy group to afford the corresponding spirocyclic lactone. It is active against the pathogenic bacteria Agrobacterium tumefaciens, Bacillus subtilis, Pseudomonas lachrymans, Ralstonia solanacearum, Staphylococcus hemolyticus, and Xanthomonas vesicatoria, with MIC values in the range 25-100 mug/mL. It has a role as an antifungal agent and a fungal metabolite. It is an oxaspiro compound, a benzochromene, a secondary alcohol, a tertiary alcohol and a gamma-lactone.
57412271	3.6162217 7.9887996 -5.2494087 -1.2915949 -2.4818966 -9.210758 -11.853687 0.70504 2.6994104 4.9560413 4.859697 -7.2521477 -2.0961366 15.635794 1.9566789 1.9351977 10.569478 1.7823308 -6.306371 6.9338803 -4.6395917 -3.424249 -9.976643 -4.478368 -4.1552796 -0.83346176 -0.61285377 13.03905 -3.65898 -4.0860415 1.8752153 -3.1546354 2.3156688 6.052485 5.5695887 -1.2610062 1.2087357 2.9880915 -6.428696 -2.7756405 -4.8101444 3.7129803 10.210336 -0.57869995 -0.7440195 -6.1772013 6.546059 -4.6376276 -1.315999 1.3413699 7.0859594 -6.138476 3.9577608 0.37124386 -3.2320096 2.682075 -3.1683292 0.9163667 -4.4264708 -1.3442423 3.5315008 -3.2003062 -6.908134 7.7328105 -1.1757499 -3.6666555 -0.054596275 4.4377165 -1.4024531 1.3385949 -1.307195 1.3526387 0.88023704 -0.5245695 3.7727225 -5.981472 -5.0130644 12.048688 9.839098 8.408059 0.31023827 -4.3653893 0.25515705 7.3370647 -0.35002562 -5.692426 3.4350986 -3.8963118 14.739857 -8.70447 -0.45529303 -3.6671927 -2.3045614 0.678 -6.474123 5.1196876 -2.418124 -0.29543886 -7.617605 -0.2811186 -1.2577597 -8.539244 -10.386155 0.95155656 8.03613 3.9408796 -1.3166608 -8.370097 -4.7057953 6.621883 -3.2957647 -0.8988344 1.8043015 -1.8540543 12.821657 -6.3117523 -0.57873243 -0.18927112 7.0633335 6.9901505 1.6692103 0.46812758 -5.8046355 -0.8307048 11.0874605 -10.642557 10.626271 6.834324 -2.1346555 6.999178 2.8812952 0.53268117 -10.876752 3.2824779 14.011249 4.7358804 5.0234704 2.411411 4.2588186 9.6321 -2.760983 -0.24480791 2.774358 3.3685462 5.8762026 -1.8314697 -6.4565816 7.283337 -4.9897118 1.4266851 5.1503716 -3.9592295 -9.354404 0.39457968 0.32589403 -1.2163861 5.263413 3.5049818 3.6727226 -4.325149 -7.036508 -0.037709564 -10.613091 -3.1250772 -4.5407004 -5.528174 14.113869 3.4995077 -7.247849 -6.4255624 -1.0211778 0.79711837 7.886462 -0.45729786 0.46241766 -2.4919615 0.19903861 7.4001985 -4.149904 7.9454193 1.8623143 3.1973827 -8.908054 -4.8265715 5.0259333 -3.521214 -3.0899975 3.9151416 -0.72935057 3.303693 9.660268 -0.32091892 3.3778133 -1.4671191 -3.5095873 3.220868 5.334045 -2.043479 1.695101 3.5811174 5.905494 -7.326943 2.6711602 5.263452 6.253166 5.714073 4.4987836 -5.537491 3.8386545 5.613072 2.7011876 0.93258834 -1.99211 -0.7483177 1.217344 3.4191139 1.4385597 -2.7984185 -4.4011164 -2.098462 7.046286 -12.549161 -4.272987 -3.9687238 -4.8203382 -7.10848 1.6422335 -4.8379083 0.08325221 -1.6191356 3.4372272 3.7595036 7.515505 -0.67674285 0.61728996 3.322298 -0.5858363 3.0751214 -0.62528175 -4.147403 -3.041968 -9.931992 -9.601623 2.0890245 -3.1006467 -3.1332502 4.609754 4.4427714 -2.984819 -4.2523146 6.6202307 8.330121 1.8612604 -0.8144605 -3.2424679 3.3406715 5.177801 -5.7127523 -0.49853143 -4.3800426 -2.9152787 -1.9472244 -7.4481435 1.456719 -9.86598 -5.1266184 -1.0717719 0.10929014 2.9020655 3.3230693 2.6466742 -3.625801 -2.6734202 12.813225 11.178908 -4.004828 1.4045173 1.8757615 -6.4569674 -4.9893985 -13.18305 -5.3900566 -6.0803447 5.1359425 3.3583016 -8.346384 -5.9742284 -0.42734843 6.987118 1.7704827 0.8057461 -0.6421892 14.940979 -1.396517 1.5279012 -10.077304 3.67174 -4.5517273 0.88650113 6.328817	10-hydroxyicajine is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a member of phenols.
6436630	2.9846642 7.45647 2.7361379 -7.163289 -0.63431394 -5.7175746 -4.7758393 3.931633 -6.254656 5.4918466 8.633834 -6.5948467 2.0991898 -1.6678016 -0.5734563 -3.3902605 2.154354 5.7034774 -11.293346 0.99538165 -3.4814522 -2.7891958 0.39806896 -10.949567 -3.935183 5.248184 1.4224006 9.581744 -5.4659624 -6.175195 1.1348678 -5.90304 -3.4707 5.2249236 10.178904 6.645087 -2.9030714 11.998239 -1.5596938 5.799076 -0.680491 -7.8443847 -1.7393997 -3.1013808 -8.889201 1.5567467 -1.6638682 4.207003 -1.9453926 7.0587583 7.719676 4.884606 6.756777 5.2270513 3.8088868 -6.354475 0.98296845 0.5403296 -0.05077237 -4.220468 -0.69238466 -10.716561 1.2591419 12.74386 4.25446 0.83649707 1.8394233 -1.7433473 4.6999393 -4.0837 1.4709272 -0.6994071 -5.0265903 4.110277 -2.5778415 1.8033712 -3.0597458 8.035036 3.3349762 2.5940192 -6.2536325 -0.563491 1.6422331 8.346412 2.609496 -0.93670756 2.607348 3.3163638 13.159782 -7.259577 2.3525414 4.055467 6.1836705 -1.7501261 -0.16074577 -0.3826468 1.0801791 0.47000492 4.158711 5.1651196 5.258398 2.704501 -5.7988777 -1.9870117 -8.057802 4.561776 -0.1603217 1.8184671 3.6416829 7.778399 -4.500178 2.3307676 -9.858614 -3.3925993 0.7363826 0.5689776 -5.582266 6.028685 6.3315816 8.799445 12.213443 2.5390193 -2.624665 -0.4646272 6.0191507 -16.239264 8.141485 12.623278 -1.9919139 8.748053 10.651309 -6.297588 -4.729356 4.38493 8.918149 -2.98501 2.8035948 2.1723175 13.836674 2.4978287 -6.4050794 0.4068291 0.94216645 4.864592 11.27955 -16.364388 -4.1598616 10.685125 -8.930502 1.0480711 1.6028742 -0.38886964 -9.340528 2.9413345 -3.6003604 3.1631699 4.8191414 10.554316 15.796273 -2.6701598 -11.737561 3.4220068 -3.9757013 -6.7842355 8.634639 0.8348075 6.5036077 8.995293 -5.268715 7.621974 3.6633563 8.741108 -0.50740975 1.5918506 -2.310463 0.9578324 13.823191 5.6188293 -10.19725 -9.88268 0.3858623 1.540039 -5.715255 1.4675734 7.313481 3.5804074 -2.1424365 0.43853515 5.0018063 7.702928 1.9302396 12.757305 -1.1797855 -0.645768 1.4243608 2.9882936 4.365916 6.0949264 4.910415 2.4355307 -3.798908 0.23479709 3.3323224 2.9097853 3.0280201 -6.3352885 0.19148602 -1.811189 1.2450266 0.5755473 -3.6832595 0.8669496 5.634819 -9.223887 0.9891236 -1.7028546 -3.4279172 -4.226275 9.075633 -4.4240074 -3.4943044 8.242156 -5.277464 5.967273 -18.113255 3.155632 -6.4471908 1.146104 -5.5705547 6.0210648 3.367696 2.4823253 -3.0684416 -5.92357 2.3044193 0.18638656 11.575776 -1.147964 -7.357947 -3.3691084 -1.5124233 -2.0245528 3.3208182 -2.9943705 3.6570122 4.1483 -0.48579544 -1.0388108 -3.8161187 10.313505 7.7155876 0.5972503 -1.2334263 1.4839656 3.0678551 -5.2511625 8.19777 -6.5815787 -7.131382 -3.7142015 3.0769355 -6.1004744 -1.3944595 -4.4139247 4.776069 0.756713 3.0977712 -4.990528 8.301502 -3.9278276 -4.220217 -2.7849298 -0.17820752 2.1266067 1.8202522 13.598598 -3.064474 -3.0839362 7.7622895 -3.714279 -6.1407485 2.5360734 -3.2502146 -0.5055669 9.458426 5.1538973 1.5553217 -3.3466864 7.5362434 6.6861563 7.087915 1.7948306 7.740069 -1.7484208 4.445928 -6.060158 3.5353858 0.044966787 3.0922196 4.399257	1-linoleoyl-sn-glycerol is a 1-acyl-sn-glycerol that is the S-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-linoleoyl-sn-glycerol.
5282161	-3.132657 12.764221 3.0740118 -6.0840726 2.427307 -31.197493 -8.74583 3.3215427 5.639166 5.282594 13.1828985 -17.217657 -3.5938168 21.625393 15.666829 -2.1548033 11.098276 -5.063951 -37.769646 17.150864 -9.652411 -19.516521 -5.188333 -16.709846 -5.8908434 1.9955778 2.132351 17.993858 -3.0053825 -7.8835564 0.88460886 -2.3757286 8.809201 10.839981 15.094615 4.9766436 -1.0157833 10.966386 4.0314755 -2.385331 -12.672571 5.5567727 -1.970635 -9.434896 1.7169466 -2.5412352 10.535295 -0.99091625 1.1795661 25.487139 15.741981 -0.5552559 9.61857 5.583855 9.365772 2.689389 -13.106485 2.3750927 -5.748725 -1.7755876 -3.120995 -8.30928 -3.9262776 6.537345 -5.040316 -0.6701777 3.442673 4.163873 -2.866582 -2.824584 7.279936 3.7303414 -8.538592 6.4567494 -4.5200033 -10.529516 -24.736237 25.450958 11.433707 12.963438 -3.4202943 -12.864037 -3.971399 1.4814998 4.6581264 -3.7125905 4.6871223 -2.1778786 20.16837 -9.877829 -1.6906728 -13.231923 -0.46825257 2.043702 2.9594624 -3.9398181 10.108365 2.5254562 -10.326106 -1.2657473 8.662073 -10.56853 -21.676952 -4.218103 14.642956 6.134234 -0.6626623 -5.5931635 6.9149513 0.21748626 -11.312001 1.0682745 -2.180397 -4.8506937 24.727997 -14.359833 -1.1834141 4.495263 12.4125 16.562338 14.949054 0.4626549 -16.69459 -7.3654623 16.846092 -27.333443 17.928679 17.484074 -16.487343 7.9421124 2.308439 3.9490092 -21.04271 9.767132 32.263573 13.5393095 1.7464995 -11.988674 17.272554 21.13991 -10.240466 -0.91262203 1.3464086 9.133201 34.510727 -18.63648 -8.986179 12.881876 -18.068678 4.10552 21.687744 -2.5410624 -27.704027 6.5142593 -5.6581197 11.29808 21.2317 8.439327 15.312418 -16.581411 -17.85424 2.197028 -6.919412 -5.7569885 18.576752 -5.3642745 38.16316 12.703251 -9.515781 -6.886398 5.8551373 13.092287 16.74789 -4.8124504 1.8573837 0.49214193 17.265087 8.81695 -9.943044 4.005671 -1.1455615 -2.2834046 -22.971163 -5.6547008 7.464969 -5.478199 -6.288143 -4.1694636 -1.3506795 0.97781146 14.404876 2.662188 3.9864075 6.0040226 -8.931488 5.9910545 9.7937765 -2.2123234 -0.2032206 -1.5532781 4.414343 -13.95165 8.515725 12.555195 3.580473 -2.704515 -5.1979256 -2.7831461 8.779061 9.248766 -0.8049325 8.102877 -4.5301533 -3.769845 2.8189526 7.9892797 -3.692776 4.8093014 4.2284136 -11.372151 1.9955672 -12.167016 -11.143813 4.567313 -11.733771 -8.244821 1.7184606 -1.5926812 6.1618533 -3.5787575 7.0893207 16.914928 6.852078 -2.2620263 -9.619965 -1.3292956 5.495062 1.4161133 -11.833034 -8.836076 -2.4301705 -10.654859 -6.529874 -0.6242427 9.992576 0.28968966 2.8654368 -6.7741976 -6.286456 2.6840398 3.601279 13.382427 -0.9517988 6.267156 -0.24582477 6.4063854 4.4053807 -20.143635 -4.3559966 -6.707016 -7.126038 -12.351461 -5.86315 4.793283 -10.649619 -2.6189063 5.532845 4.4326053 6.779176 6.0800576 4.8431396 -4.066025 -0.19652171 17.14174 24.384016 9.500482 5.2068906 3.650986 9.691873 4.5402927 -10.928916 -12.804642 -6.0135846 9.392106 15.147093 -12.672909 3.2993486 -6.3642383 19.088238 6.1653385 3.2578616 -1.9873095 23.220709 -3.405685 7.779729 -16.68083 3.1571965 -7.742425 10.312375 8.957434	Pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside is an anthocyanin cation. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine.
480859	-1.4249983 2.072295 -2.9043534 -4.1313024 -1.4997413 -7.434652 -5.629359 1.3264256 -1.2057402 3.0367708 8.893924 -8.257522 2.0829132 14.060176 7.907756 0.4347873 7.2846184 -0.3690117 -13.133933 4.167554 -1.8602083 -6.575508 -1.9695641 -7.895267 -0.19624281 -2.0110273 -0.16034561 12.816411 -1.915062 -0.9642733 1.8923155 -1.7815552 5.2701387 4.867824 3.1011822 3.4045632 0.71609986 2.7018244 -0.3064568 -5.2137775 -1.5297155 2.0183792 1.1532872 -7.548781 1.9374862 -4.2679954 8.041078 -4.7243133 2.4517415 9.05665 6.1335115 -3.6518726 5.1659684 6.1984105 -0.031300068 3.7486355 -7.7383323 -2.9081614 -4.200278 -2.6204476 -1.6650438 -3.4054642 -3.0841427 6.3531017 -1.6729088 -3.3165417 2.746675 0.96185803 0.2757505 3.8844817 3.7522788 0.31714833 -2.371964 0.81434256 -1.0670353 -4.303552 -9.177374 11.528429 9.158519 3.959545 -0.78469074 -3.7866302 -1.4804411 1.0083245 1.9091105 -2.889309 -0.46014616 -6.0306444 11.527053 -3.589598 -1.7423286 -5.116829 1.065452 -0.5927856 0.37909824 2.7996838 1.8243033 1.0467745 -3.7347405 -1.8090467 2.7386286 -9.895514 -10.143068 -4.1477656 5.5037065 4.2705584 -2.000577 -4.9628873 2.649332 0.025032103 -4.15012 -2.0914214 -3.8556406 -1.8187824 7.693933 -7.570016 0.42398494 -0.35815778 4.5948305 8.6880455 4.858091 1.9148569 -1.3571267 -0.55989385 8.985047 -10.913697 6.6583543 6.8241243 -5.3495607 3.8179438 2.3610735 1.5701358 -11.58906 0.94987416 12.684456 6.1042466 -0.7775106 -0.5817757 8.1746 9.406025 -5.5316715 -1.8404962 -2.7082481 5.7888975 7.8671966 -11.260174 -2.0816107 0.026759364 -9.632085 2.785853 4.2916384 -2.2569342 -15.736709 4.33612 -1.5125456 2.0033617 7.857998 2.6252956 2.6117487 -8.912355 -7.673418 0.68553555 -1.4212707 -5.560705 5.7487655 -3.243785 10.161751 6.9368463 -3.220499 -4.8667326 0.04101391 4.625903 5.9474993 -1.28372 -0.85307086 -2.339869 5.2616043 5.068162 -4.9396615 3.2763467 3.6969833 -1.2299348 -10.476466 -3.5528915 5.9425282 -2.4305599 -5.0431 1.2679186 -0.09419158 3.1043525 4.434287 1.3760307 2.2189515 -0.059419796 -5.563367 0.73368293 5.6091948 -3.8240917 -0.090324774 0.006109409 3.988299 -6.1644382 3.9295576 4.2768044 -0.3135174 -0.79991674 -1.0307283 -3.0229363 3.9958 2.3381252 -2.7993488 5.4372377 0.23531747 -4.334697 5.1084914 2.12224 1.687193 1.8829585 -0.5062582 -2.4946692 4.2003818 -5.6731005 -6.451556 -0.058679253 -7.5896664 -1.6323308 4.6455455 -2.02604 0.5346484 -4.0580287 4.276728 6.725831 2.6143892 -3.0994554 -1.2848223 1.8367102 -3.0959473 0.7069702 -2.026952 -5.035119 0.475284 -4.573509 -4.3971877 -0.7868856 0.43191427 -0.6318146 3.414459 0.66770405 -2.351591 1.7711604 1.0993074 6.8125687 3.2405522 2.1249306 -3.372745 -2.0037801 3.611287 -8.017565 -0.05833517 -5.109471 -2.199013 -7.2019243 -6.490148 3.481827 -9.616135 1.0976956 -0.22181052 2.7922473 2.3201869 5.409723 1.6609228 -4.45062 1.1819156 11.853538 8.806178 -3.558168 3.8584974 6.4562054 2.0283487 -1.2262822 -13.248295 -3.8370752 -7.6231947 6.1594453 6.2653623 -7.079147 2.326566 -0.60423684 9.946916 2.4957557 2.8907132 1.5962164 8.957786 -0.98003745 1.1264117 -6.638609 2.3034694 -3.4857974 2.5681596 5.1456294	Glyasperin C is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 5, hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.
86290149	13.201816 24.534933 2.3255498 -10.547637 1.013861 -30.293169 -9.474069 14.350297 6.4869523 21.181654 23.25109 -21.774149 -2.6985073 18.930109 7.5476713 -9.508426 12.632681 -3.862074 -37.090866 18.33906 -30.479544 -25.244865 -27.779724 -16.746563 -25.680859 9.738191 4.196431 32.556396 -8.745905 -20.605747 -0.40124518 -0.030753791 -0.2541657 20.97566 28.72609 8.6901455 1.5098263 20.536373 -6.2679415 6.513652 -17.789135 0.42094883 6.5565405 -9.36065 -17.78278 -2.9805295 11.90603 -2.95322 -6.4620304 12.095201 27.331202 -5.0796733 16.944359 8.685266 20.52945 0.22157836 5.0115867 2.9398518 -10.332487 -11.08682 10.002365 -18.635677 5.6117435 20.702957 -5.9317822 -0.9268688 11.351912 6.9128337 7.1517043 -1.4049238 -4.477363 9.581668 -24.090944 5.3437567 2.5036323 -3.9910471 -20.209995 16.102907 10.367994 10.922435 -11.144134 -11.833396 -2.7390318 15.072857 5.3117814 -10.875628 17.719746 4.725786 29.969934 -13.623296 0.059590943 -3.3287508 1.7447566 4.566516 -11.603239 8.364547 12.319157 -0.37064976 0.6000841 2.5838985 8.861522 -1.1407218 -18.862898 -1.1829606 2.198407 -0.54227847 -7.6276207 -10.341112 0.2278494 29.509075 -27.673977 -4.0004635 -7.7458887 -1.6881893 21.40185 -4.8842955 -3.8132603 -1.5184524 19.281984 20.016188 21.916574 0.72530705 -28.835304 -3.1224074 18.118979 -32.231606 37.813923 21.064264 -6.097917 27.353817 18.80208 1.6879824 -25.892235 17.782953 30.095179 4.4730873 13.6164465 4.656122 33.805767 20.21554 -7.4152436 -4.9266915 4.1972985 21.928892 24.587992 -26.168396 -9.388262 28.81794 -24.226536 1.9793837 9.402654 -2.7961702 -28.72384 3.7771747 -0.16168183 0.55319387 22.174458 22.883863 25.160994 -12.412394 -16.645615 5.512475 -26.82316 -16.229671 -3.0827188 -15.431235 32.24615 11.556431 -22.195774 -3.9755917 3.967245 14.923325 11.158715 -4.654187 -1.4941301 -12.5210495 21.847614 18.858086 -2.7392652 -5.355227 0.58802843 7.197946 -13.872388 -3.895253 16.699654 1.6584113 -4.8776855 -0.6511798 6.8264 4.5841637 21.540318 19.542067 8.099866 -10.773951 -6.484361 4.827848 9.860686 -3.1682193 -1.47235 0.4746098 -6.0642643 -10.953685 17.58933 24.173494 7.070459 10.379702 6.890608 -3.427663 15.386622 18.928633 1.8501844 0.268285 -5.398943 -1.1317248 0.89171326 13.172801 -3.3426747 3.4260416 11.016279 1.5366987 2.8443866 -15.492216 -12.950446 7.0293894 -16.380032 -17.588917 -5.9110713 0.79438037 -0.47506 3.4943266 -1.8594222 12.341454 -0.9521053 -9.013776 6.366757 4.8482385 21.352337 -4.623284 -0.024631873 -12.406068 0.97394097 -1.6032888 -5.1219087 -4.6381273 6.152631 -2.4450881 2.826673 -1.2686011 -5.9298706 -6.349963 17.06237 8.5479555 4.6108484 2.986043 -4.8325195 15.312334 9.87234 -20.738224 -1.8386831 -0.1630581 -7.14282 -4.946344 -7.45329 -1.2892834 1.4563076 -7.0396123 6.8080473 1.7943615 14.1508045 -7.317575 -1.5957906 3.7220285 9.3847 6.667104 30.830662 1.0213442 -0.5022195 -14.376016 -1.5953261 -5.398394 -7.2820587 -11.245629 -8.498149 2.9066398 15.216402 -15.9474535 -12.209431 -8.668547 15.982569 -1.581978 18.422794 0.92486596 25.06082 -7.8585176 -0.909463 -27.13006 -1.9415514 5.938798 5.865401 11.668794	(25S)-3-oxocholest-4-en-26-oyl-CoA(4-) is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25S)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a (2S)-2-methylacyl-CoA(4-). It is a conjugate base of a (25S)-3-oxocholest-4-en-26-oyl-CoA.
5193	-0.14480975 4.40134 -3.078377 -1.1135423 -4.355698 1.028967 -1.7552807 1.664786 -0.34846807 1.4996783 1.029745 -3.773108 2.9393573 5.3062353 -1.7042279 -1.8032413 3.6169584 1.8999503 -5.295208 0.6195591 -2.898272 -2.8947964 -0.7882601 -2.296189 -3.45342 -1.95473 -0.58580416 3.8437793 -2.7896695 -4.3129964 -1.294875 -3.6887267 -0.33153892 5.7486954 5.0639567 2.892006 -1.625642 2.8740869 -3.2238698 1.3930929 2.6304653 -2.019632 0.798908 -4.1601048 -4.215007 -1.8609983 -0.16937616 3.1338923 -1.3512625 1.0314904 5.4527392 -1.0641401 2.4343138 5.5492125 -2.0512428 -1.1029946 0.9193736 -1.9633604 -0.10037562 -0.70215845 0.12750019 -1.9754355 -0.6355345 6.778632 -1.044213 0.9619705 2.5335846 3.2082815 1.7311306 -0.8097826 -0.70885867 1.167637 -3.3594139 -2.0964034 0.4432325 -2.136236 -2.31987 5.2478642 4.6194735 6.330936 0.24841395 -1.5522012 1.826433 6.975272 -0.31446695 -0.77930236 2.0295534 -0.29816195 5.731874 -3.1849322 -1.3811496 3.1345496 0.2672225 0.56712365 -2.2298415 3.6401293 1.4159995 0.32396978 -1.118365 0.38208228 -0.8402169 -1.1026348 -4.2415767 -0.671805 0.67361844 0.93926126 2.8216035 -2.3633235 -2.0745385 4.5528355 -2.1072946 -3.478025 -5.4285755 -1.27002 0.6850202 1.0169756 -0.032981336 -1.8426354 3.527066 4.7337284 3.4113877 -0.88385564 -6.120896 -2.1892276 4.7662807 -5.9650674 5.8764324 1.8877416 2.3758564 3.6907275 5.387204 -4.9314156 -5.395228 1.1057439 6.938664 -0.4163352 2.4425738 1.1308273 5.57878 5.0888762 -2.1346622 -1.3501041 -1.7113062 3.0336306 4.844721 -2.354499 -3.0805287 4.38732 -3.5175273 -0.21892345 -1.1775156 0.7777151 -12.097827 2.9426143 1.9422965 -4.1017137 3.7544792 4.1322784 3.6090503 -3.6595664 -0.8294348 2.6730425 -5.0231934 -1.7446735 1.7089738 -1.7740154 4.03967 3.198794 -4.4589586 -2.0051527 -0.8713823 4.2552996 0.61977386 -2.58635 -1.0330727 -3.086797 5.410931 3.3509989 -1.0246985 0.70518374 0.4530963 -0.74147785 -1.5000818 -0.43944222 5.0865693 -2.430247 -5.107666 5.1956596 3.5097094 0.88252276 4.950439 6.5474496 -0.76227057 -2.716605 -0.9546 0.8869046 6.05704 0.22740309 1.0668335 1.3558623 -2.8378866 -3.50952 2.714633 5.080132 -1.0792962 0.19011238 2.925074 -5.3494616 2.6421175 1.1122978 0.7484963 3.7146413 2.655292 -2.4572895 4.079066 -1.413751 -0.9715676 -0.41932273 1.0916427 0.031887915 0.93574417 -2.514259 -2.3272238 0.64825404 -9.473117 -1.0693775 -0.28975835 -1.999648 -1.4190987 -1.3851955 0.96568537 2.107423 2.7068014 -3.5933723 1.9007639 -0.9187837 4.2113605 -0.5150624 0.7057373 -3.1547847 0.5820178 -2.8000042 -0.17880678 -1.0385877 -0.18871593 -2.4852633 1.9448321 0.5118449 -2.320392 0.73512423 5.4703007 1.7276691 -1.3775928 0.2736619 0.19788948 0.32206172 4.3546968 -3.3390675 -0.2542619 -2.605205 0.63277555 -2.187512 -6.2879744 -1.0777404 -2.2478395 0.439434 2.530513 -0.3619876 3.274668 -0.12497704 1.2242256 -2.671468 -0.89109117 5.0743384 1.8078927 -0.26038167 3.3696768 5.1112204 1.4045068 -5.167895 -7.4276733 -2.2341902 -4.334799 3.5022678 5.1930003 -1.4468133 -4.007211 0.48835903 4.4373507 1.7328179 2.3006148 1.1032143 7.929137 -1.1148988 0.902846 -4.116907 3.0491798 -1.5876118 -0.10201033 3.8856688	Secobarbital is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups. It has a role as an anaesthesia adjuvant, a GABA modulator and a sedative. It derives from a barbituric acid. It is a conjugate acid of a secobarbital (1-).
5280647	-2.7942686 1.8700527 -3.0162935 -2.901536 0.6151021 -8.318625 -3.4132707 3.3057342 1.5252767 0.8041987 8.242692 -8.724353 0.6516431 12.642871 8.820779 1.2956161 7.9289627 0.10164285 -14.252648 4.9723916 -4.077806 -8.447338 1.3772922 -5.4280605 3.624013 -1.6387097 0.2888735 9.86499 -3.3340352 -1.4799792 -1.1076307 -0.8993408 5.254299 4.282655 1.6371976 4.372926 0.2510992 1.9186676 1.7026982 -2.4988375 -0.8216036 0.43328714 -1.561805 -8.324396 2.9671178 -1.21227 9.21603 -4.2835636 3.5069046 10.001049 5.883678 1.2180494 3.143377 5.128998 -2.538653 3.7528892 -8.884178 -3.948954 -2.8965154 -2.652721 -3.1914794 -4.1435204 -1.2987034 1.0486002 -0.8997059 -1.54798 2.1356757 3.575804 -2.159079 6.6704144 5.0958 -4.1813807 -0.4617207 1.133471 -3.3858252 -6.5242314 -6.682428 12.045635 9.650435 7.888756 0.5586919 -5.942864 -0.5633004 -0.730704 1.099492 -1.134907 -1.0460387 -2.9778078 11.153897 -4.441175 -1.1799254 -7.804997 -0.8320312 -0.19244695 2.7526577 2.1881227 2.280458 0.41078806 -5.9944715 0.503064 1.2123281 -8.882552 -9.750416 -2.4687514 7.278299 1.3890772 -1.1924739 -2.6305625 3.0141845 -4.723153 -6.4851656 -0.91482824 -2.187219 0.5513177 8.38502 -5.1891336 -0.1081267 -3.7971675 3.4633536 9.358212 5.1010704 1.107001 -7.4364166 -3.78639 8.591218 -5.919142 4.7491093 5.416269 -7.0622096 2.6178315 2.11071 1.8896452 -9.026705 -0.29758665 12.201692 6.9317913 -2.7948868 -5.3315487 5.264175 9.328857 -3.854492 -3.3146784 -2.4619842 7.040421 11.143657 -6.9216356 -1.7570711 0.7939492 -7.3293543 -0.3523755 9.442687 -3.076288 -16.811 3.712513 -5.266877 4.35796 7.8802333 2.354397 -1.852529 -8.05069 -3.0335965 1.6022158 -0.99589264 -4.571606 10.223216 -4.2851644 13.747717 4.77551 -1.709756 -6.3622684 -0.6882666 3.5821335 7.452161 -3.3121927 0.75837666 0.11247984 4.41402 0.25944605 -4.216738 4.829859 3.978646 -4.280214 -10.889964 -3.9803808 3.9392838 -3.4094017 -5.5123854 4.1475544 -0.13220799 2.3220239 5.5729027 -0.037359953 1.4504801 1.3714654 -8.859259 0.406505 4.722178 -3.0928683 -2.6867614 -2.9831698 1.5197566 -10.001398 3.4769855 3.707294 -1.9431108 -1.5503702 -0.9975973 -2.1546862 5.570292 1.6062284 -2.6805487 6.9772263 -0.7523286 -0.853239 3.5164986 0.12020318 -1.7794209 5.48157 -1.4695224 -5.181832 1.3911675 -8.031505 -4.652967 -0.5846338 -6.0580335 -2.63044 8.103737 -3.0551689 2.4759438 -6.6514726 5.6351786 8.122653 2.8227818 -0.7239616 -6.0273323 -0.49697348 -2.9046829 0.7670418 -0.6625646 -4.728926 0.97226685 -7.2285647 -6.2571125 0.112556525 4.2227435 -1.2748563 3.004847 -0.9635766 -1.4232407 2.8877118 1.3853189 6.7056212 3.154131 1.7962207 -4.17484 -1.5278986 2.613202 -8.943596 2.2704425 -5.2649508 0.19804595 -6.806768 -5.5603614 4.75614 -7.9271903 0.58942324 0.86686635 1.4884552 1.6974146 5.8789167 6.3313613 -2.8553522 -1.3235682 12.758291 9.173188 -1.1911699 5.8465724 5.4634256 3.5297594 -1.3245952 -10.480941 -6.955199 -5.6873994 5.8085265 7.276566 -7.884758 3.0529103 -0.14218932 8.635737 3.2672725 0.45246926 0.3074855 7.8004413 -1.2971475 2.0067372 -5.427621 4.1292706 -3.3917232 3.9572191 2.6308217	Gossypetin is a hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a hexahydroxyflavone. It is a conjugate acid of a gossypetin-3-olate and a gossypetin(1-).
53239696	-0.96144146 3.6742792 0.020495698 -1.4765779 -3.5551205 -7.562466 0.28472722 -0.24139571 2.0532665 3.975561 2.7103782 -1.3281991 -2.3392782 0.4367618 0.8155291 0.48574707 5.1746445 -2.60666 -8.583848 4.766416 -1.6977952 -9.63563 -5.827669 -1.3607469 -3.1605535 0.9850681 3.6056392 4.7100654 0.03307838 -3.9892993 0.9403588 -3.1236556 0.84079254 5.148855 6.7463202 2.9843514 -1.4270887 4.2517414 0.07316476 1.3628533 -3.7661715 4.040211 3.5206022 0.013519853 -2.0927114 0.5305037 -0.17644894 2.3089864 -3.0374734 5.640086 4.3838944 -1.6092983 3.5080364 1.5156833 3.987663 2.8577085 -2.3147151 6.1791844 -0.49691328 -1.2045707 4.282591 -2.5454226 1.0399827 5.9113874 -5.0416636 0.48140055 3.955994 2.1631868 1.3674887 -3.7408485 1.1849066 2.0677938 -7.211445 0.27274626 0.67901826 -1.8207494 -5.872193 4.5134063 1.6719298 3.1367598 -5.9151983 -4.2912087 -1.7058676 4.002429 3.2245197 -4.4903092 0.86211574 -0.4961865 4.34351 -0.60392827 0.57978594 1.0020456 -0.09770422 3.8721066 -2.6195164 2.13442 3.0632102 -0.94744194 -2.5410404 -2.867015 4.708901 -2.1171093 -6.091367 -2.0194552 3.1517935 1.1057224 -3.8194094 -0.93049246 -0.31851465 4.197583 -4.15107 0.8120105 -0.08144669 -0.38602573 6.566594 -4.111573 -0.81056553 4.112673 3.3234146 3.999711 0.9037977 1.6220031 -2.789027 -1.5885527 4.3729477 -6.5542326 6.514763 5.242986 -5.0269246 4.038632 0.0916771 4.14776 -9.358688 6.518037 8.749868 -0.1341959 1.3648031 -1.0834248 10.378023 5.9055066 -0.24361032 -1.0324368 -0.14065725 3.636367 6.322947 -6.693436 -4.5177684 6.907229 -3.4375353 -0.71441746 -0.30189484 2.4128387 -5.1816697 1.916856 2.852134 0.916313 7.4620013 3.8052094 6.958456 -2.7446148 -8.459189 0.12107964 -3.2925172 -0.94977593 -0.0062624738 -2.089722 9.892762 4.3045716 -7.4194126 -1.5844464 1.8548026 4.9581738 4.1886997 -0.79265183 -1.9459752 0.111790136 7.8440857 6.7719145 -2.0463622 -1.224333 -2.8826275 -1.2974724 -6.6027164 2.4162142 1.2188379 0.5284371 -1.9113281 -1.7750707 1.9343772 -0.22283334 5.1329927 3.1163282 3.4472916 -0.5383232 1.1702831 3.1711526 5.268688 0.91792107 2.5078335 1.0695081 -1.3659654 0.5271071 1.9337661 5.6141605 1.7101942 0.15138286 3.179722 -0.074476644 2.527862 3.1547456 2.0787754 -0.49884886 -1.4880826 -2.8892999 2.1178727 1.2690915 -0.9218968 -2.2739244 2.181346 0.40631405 0.15574595 2.4018457 -3.2242389 4.305214 -3.4038248 -1.4472893 -3.5763874 3.9022334 -1.3324026 4.1174273 0.050702468 0.6102644 -0.58039004 0.1755228 0.1545932 0.14919764 1.2317884 -0.65105104 -6.0695415 -5.778042 -0.23205009 0.96196234 -1.8250945 -0.733732 1.5216947 -1.7473298 -1.5243516 -0.29829872 -2.9249694 -1.1406614 3.8679724 0.6171652 -2.023088 3.9362621 1.1721323 1.6301692 2.2274406 -3.4462192 -0.40998015 1.3067262 -3.0133674 -3.4573467 -0.54623485 -1.5143739 -0.4648227 -0.98867583 4.2134094 1.6600593 5.017966 -2.5356896 0.16179709 0.21346092 -0.38173229 2.5487247 4.0547323 3.9495306 -1.4252133 -0.54031754 1.0923623 1.8124337 -4.126022 0.90833706 1.5074158 1.4353118 2.4949994 -3.9852839 -3.113478 0.021169692 4.6825576 2.0973988 4.9724765 -6.3039923 8.623075 -1.0044334 -1.7327094 -8.125718 -0.37601596 -2.2818122 4.9087043 3.1450431	3-acetamido-3,5-dideoxy-L-lyxo-hept-6-ulopyranosuronic acid is the diketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9, and reduction of the 7-hydroxy group. It is a diketoaldonic acid derivative and an aldehyde. It derives from a N-acetylneuraminic acid.
25203688	9.55083 22.032438 3.4573514 -6.242923 4.569667 -23.794455 -5.853085 14.505645 6.5290437 13.324722 17.09122 -13.84239 -1.399637 11.643114 5.8664293 -10.116687 8.670148 -1.4952034 -30.941736 13.974142 -22.328194 -18.17533 -20.946808 -15.141347 -17.028357 6.314983 2.994249 18.432758 -7.862587 -15.648771 -2.109221 -1.5276164 4.00516 16.963428 19.950766 8.017957 4.004688 17.25227 0.6499872 4.868247 -15.32947 1.1936307 -0.69946617 -8.410769 -15.737776 0.6075892 10.404535 -2.3626735 -5.204484 5.781943 23.00055 -2.6318066 12.819142 10.30228 17.124794 -2.6598637 2.796588 -3.289122 -10.408278 -11.381689 5.921823 -9.569047 6.7982903 10.732986 -4.646759 0.068957016 7.9352875 4.200041 3.7566783 2.6816616 0.94213986 8.739747 -18.698488 4.1908927 -0.065105766 0.7568196 -18.943518 9.183041 9.235706 8.332665 -7.728818 -13.461248 -1.8961862 8.912354 3.3655493 -3.9703891 11.904007 7.4417667 17.658844 -10.682936 -4.0880275 -2.4155114 3.524065 3.5104148 -9.926796 2.4861531 14.446046 -2.8893363 3.1951232 2.1466289 8.849306 4.060546 -12.305056 -1.4778123 0.37621278 -4.4060197 0.55115813 -4.9997663 6.0570073 21.836927 -19.480108 -5.655494 -9.773572 -2.0075324 18.345083 -0.52498055 -1.9050553 -2.217849 15.166071 13.509085 17.361158 -3.9126873 -26.574713 -1.8149811 13.338789 -23.464409 30.255503 15.488379 -1.7960501 22.367266 13.185539 1.3000368 -19.659721 18.14076 26.876637 3.6910741 9.029322 0.9276761 25.835924 17.892565 -0.36137354 -7.231205 3.8632307 18.142963 25.184877 -18.593142 -5.697649 26.622849 -20.816788 2.459283 15.116092 0.9132769 -24.300589 0.10105853 -5.976511 3.7153924 19.168943 18.734432 19.642311 -11.778722 -12.429347 2.2500389 -22.868626 -10.787451 6.876202 -14.931989 27.983332 11.145115 -17.950268 -2.77427 4.4940495 9.649886 12.720166 -7.5124307 2.0651367 -7.515099 20.033077 10.486202 3.6989803 -2.2023385 2.8326454 -0.9507589 -7.673241 -4.467438 11.664022 -1.0182046 -3.7578025 -1.6756 3.0371568 -0.9330641 16.796358 11.626318 5.181159 -3.7849824 -9.812896 5.0104194 4.046304 -5.3446636 -3.7087135 -2.702279 -7.9057627 -12.884764 12.159671 18.31144 3.4390213 7.086017 4.1419916 -4.2671742 13.911465 15.194286 2.9170854 4.6295724 -0.36314273 5.8960433 1.4702575 11.225429 -3.5098884 7.26073 10.813295 1.2747015 0.11307132 -13.148421 -9.437059 6.9070644 -15.910774 -13.122825 -1.0685674 -2.4741936 1.629458 -5.110427 -1.1776985 13.778915 -3.2922287 -6.332352 1.6602451 3.0789888 17.663946 -4.5134754 0.8665045 -5.2419443 7.73219 -3.5120752 -4.91403 -5.8156466 9.385815 -3.4759586 5.7118807 -4.260549 -2.4667156 -2.2921932 14.689719 8.746907 7.4909525 -0.29868034 -3.6985762 10.573714 6.0540266 -20.552874 -2.50083 -5.2497087 -3.1332037 -7.697105 -4.5129333 -1.5187743 2.496072 -6.196709 5.245735 5.2182803 9.943946 -4.2484355 0.5161371 8.25944 14.709521 2.9799798 24.022106 0.68105215 1.2429278 -13.167283 -2.6312084 1.3254129 -0.08353374 -10.39327 -10.21407 1.659563 13.441107 -13.045095 -1.8780096 -7.064381 8.572259 -6.06342 16.50341 -0.7443407 16.942234 -6.1268187 3.709986 -18.07933 -2.3728013 8.084704 3.9100842 7.6778564	2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA.
11127621	-1.592545 5.130205 -2.998172 -3.0744004 -0.051025525 -4.453755 -5.9733768 3.989881 -0.845756 2.9183102 3.7020733 -6.4195495 0.8096562 7.255487 3.83278 -1.3984482 1.8070321 0.29629403 -6.670822 3.2105508 -4.228913 -2.2044306 -0.56906074 -5.0440073 -0.79312736 -0.19459903 -1.9772863 4.826397 -2.5711951 -4.3873186 0.1580136 0.6378233 3.3876126 3.7309434 -0.039594263 4.0080986 2.8576658 2.020628 0.9960461 0.19335543 -1.7090492 2.925928 0.3506862 -3.6783717 -1.7034218 -2.7874732 6.104086 -3.5286894 -0.10843444 3.4952667 4.931364 -1.030856 3.5501335 4.044894 0.8519513 -0.64477575 -2.487533 -3.6730103 -2.835918 0.29380754 -0.012286112 -2.2953563 -0.6314147 1.198241 -3.072327 0.117942885 -0.4794497 0.98809993 -1.511882 2.9166355 1.3280147 1.6607723 -3.0610678 -1.1697742 -2.596251 0.15704733 -5.1394844 3.5081353 5.286961 5.396225 2.48822 -2.4264917 2.8394802 0.30380362 -1.6631844 0.23608409 0.19982746 -1.4577318 4.1105494 -2.7125144 -4.10871 -5.252445 0.32039493 0.3925266 0.9944057 0.56110454 0.61857516 0.38933858 -4.139865 -0.2998529 -2.9400058 -5.029337 -4.3948946 -2.4184704 2.6666222 -0.13956214 -0.31200358 -2.97516 0.6913972 1.5390229 -1.7090199 -2.0763156 -3.715343 -3.4015708 4.2455163 -3.0462403 3.7208753 1.89532 2.0343425 4.744116 2.805905 -2.3323982 -4.166878 -1.359622 6.4395027 -3.8779845 7.3121085 3.2030833 -0.21289665 1.2490041 3.8505166 1.4119415 -6.142919 0.23852624 6.1949334 2.737749 -1.5489767 -3.5760045 3.459994 5.509346 -2.3644488 -0.84251463 -2.0091145 3.1764781 5.700197 -6.787332 -2.1419919 0.9769714 -7.215358 1.9926102 6.348611 -3.7105606 -10.134915 1.3281134 -0.095918894 -1.6956054 2.9991171 1.19706 2.0892274 -6.2009416 -0.3171124 -0.79406697 -3.7330132 -1.3125969 3.8747249 -3.15673 7.182352 1.9553789 -0.748688 -1.8158935 -0.16144931 -3.4123313 5.6766 -0.89289194 1.958926 -2.7763553 2.2238717 0.77016795 -1.2165636 0.86346537 5.0112514 -0.8459543 -2.9664364 -2.0820556 4.0021315 -0.6326313 -5.597441 2.6284795 -1.6031991 0.061407633 8.382813 -1.6796545 -1.3420634 -1.4834667 -3.5527728 -2.6688316 0.33578545 -1.8051205 -0.23487827 -2.2036927 0.9911482 -5.853858 0.78666884 3.6306653 -1.7359164 3.2278492 0.45134717 -2.3214571 6.558559 3.3657515 -0.15753154 6.7208986 3.3023329 3.353294 4.3919444 2.8232288 -1.4393281 2.336105 -0.35577345 -2.4008474 1.7823884 -8.697043 -6.61763 -1.9319526 -5.176822 0.9905818 5.6065826 -3.0498085 2.241801 -3.5304258 -0.33640063 7.782278 2.1083763 -4.7503157 -0.4447096 1.7311051 -0.5254737 0.6041276 2.1516397 -0.1595919 0.5130463 -4.6152873 -4.2357793 0.8399091 -0.32967284 -3.142292 4.742523 1.1799194 -3.9495811 -0.6455425 3.1747708 3.9114146 3.6485176 -1.365266 -3.22809 1.3265034 3.562673 -2.947705 -0.033583015 -5.9124913 -0.88213897 -2.1923993 -4.9771247 4.073991 -6.1938033 0.5672037 -1.8522413 0.4129436 -0.27107215 3.2079399 0.4931399 0.051694214 3.179782 6.653156 8.10682 -4.7506213 3.0107038 3.530589 -1.1166153 -0.019313067 -4.5269756 -4.1210394 -0.78471816 4.396385 2.7956278 -3.3179967 2.469515 -1.2138603 2.395958 -2.425727 2.3419106 1.2625961 3.6249173 -3.491425 1.0782613 -3.6325228 1.3817523 1.6597263 0.53575116 2.9466867	4-methyl-2,2'-bipyridine-4'-carboxylic acid is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and carboxy groups. It is a member of bipyridines, an aromatic carboxylic acid and a monocarboxylic acid.
15047965	2.3176334 2.4509554 0.6410729 -8.773633 1.6382351 -5.0897036 -2.072965 6.7735357 -6.381696 3.213649 4.384897 -11.126678 1.3324144 -3.069403 -2.5994258 -5.172522 -2.8128366 5.05743 -9.069596 -0.79621625 -6.640034 -3.8543348 -0.19029714 -15.197339 -2.7972798 8.700383 0.6149594 9.98295 -6.9457383 -5.585496 1.0513215 -5.5516787 -1.0400343 7.0230947 7.264613 6.695054 -6.682186 15.286612 -2.847039 8.733386 -2.678585 -9.972253 -0.7946056 -2.2844808 -11.882123 -0.9581351 -3.4010646 3.9895387 -0.3778308 8.11652 7.036368 3.8537984 5.7174764 7.160763 4.6722984 -8.004332 1.9520918 -1.5965937 1.3243637 -3.5278692 -2.5878143 -13.079351 1.7892324 14.834558 6.36109 0.81685966 -0.5077954 -0.611725 3.0376878 -2.2917597 -0.7388667 -1.7615191 -5.1952977 6.220065 -2.3135867 -0.44234097 -0.7334932 6.5606427 1.4159905 1.900429 -7.759565 -1.5784502 0.20208475 8.091622 2.9429715 -1.2842764 3.6997921 3.0200295 13.702488 -6.018314 2.517836 7.8062725 5.950067 -1.477604 1.2695057 -0.35137904 0.65055203 0.2346055 4.5510592 8.80216 5.3436265 5.1155486 -5.6804996 -1.0327773 -9.751414 6.2012014 1.109503 2.7214901 3.5135934 10.066577 -4.866555 6.227506 -9.296902 -1.7891476 0.8642367 -1.4528472 -0.2255944 4.998929 6.1640944 11.617387 12.1756115 5.077338 -8.567572 -0.005546376 3.3949091 -15.047404 7.474461 11.5884285 1.4537231 4.9005575 13.668364 -8.408893 -4.8385057 4.238268 6.5265574 -3.1315372 5.216648 3.9108882 15.660515 -2.1647563 -8.457241 1.7608206 -0.10912573 5.637703 11.528375 -17.408592 -6.483857 11.295587 -8.650309 1.9353465 2.8304768 -1.3132741 -8.390435 4.1625943 -5.3542786 3.1908197 6.7985687 11.674071 15.6904545 -0.1054422 -10.640212 2.404921 -6.3992333 -8.982164 7.2349367 1.3937887 6.9546247 11.079957 -4.9686813 7.308721 3.90302 9.766582 -2.0299284 1.4273155 -3.6208415 -1.914298 15.02568 6.240799 -14.999743 -15.974757 2.4029555 1.1261938 -5.3482275 2.001007 8.982021 5.709306 -3.2935786 1.2896221 6.0929375 11.3526745 3.3854308 14.188278 -4.1580176 -1.5685261 -0.9395739 1.2146168 1.0229218 8.030495 6.4095564 1.7223302 -8.131404 -0.75327766 4.202742 5.1443415 0.89338773 -9.786184 1.8307997 0.2870641 0.78908575 0.83502746 -4.1620717 -1.0529158 5.3613014 -10.42529 1.1471127 -1.7531955 -8.514578 -2.0870802 9.623154 -3.9931407 -4.221623 5.859728 -6.6783075 5.4873757 -20.75559 2.6321173 -5.6796827 1.4317155 -7.8618975 9.4076395 -0.37522894 1.8084387 -6.9500456 -5.201975 1.7244341 0.84289026 12.492291 0.7834073 -4.166871 1.6004146 -2.272284 -3.0356333 4.013 -2.4649947 3.5205603 3.647709 2.9214182 -3.6639104 -5.506537 6.9181237 6.778186 -1.6570748 -1.8617635 2.626572 0.6417069 -3.4398034 6.3346353 -7.7710648 -7.7173276 -4.553674 1.3630176 -6.2802205 -0.8131783 -4.194678 6.154356 0.43307757 1.4545457 -7.928375 8.419627 -3.3736415 -6.0480223 -5.157756 2.0336657 2.8607552 0.82412565 10.90171 -4.6168704 -3.9721694 7.3354964 -5.696448 -7.2688756 -0.87087214 -2.5462894 -2.5368912 9.363859 3.9837313 1.028032 -0.12361365 7.2877784 6.088172 10.203394 2.825592 6.1951423 -0.7930497 2.3787513 -9.270647 6.630737 -0.7593939 5.111256 6.5194373	22-methyltetracosanoic acid is a methyl-branched fatty acid that is tetracosanoic acid (lignoceric acid) substituted by a methyl group at position 22. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid.
6992367	-0.79291075 2.9018853 -1.4908929 -5.193401 -1.4573005 -6.8636727 0.24564442 2.3251362 -2.50781 0.086223826 1.6875226 -6.8078737 -0.31365907 -0.9172249 -1.911298 -2.4174402 -0.9425192 -1.9145099 -6.92423 3.4721851 -5.437588 -4.743146 -1.5011986 -4.7425385 -2.4778664 0.1581088 2.4093547 3.237471 -2.8234062 -5.1854944 0.6682517 -2.9198408 -0.27409327 4.8367424 3.0102568 3.7478304 -1.3200502 3.312396 -0.38394278 6.223865 -1.9804121 0.6183536 -1.6679109 -0.9605073 -7.4809995 -0.24250892 0.12038551 1.849095 -1.2638774 4.7662983 4.0601797 2.1040506 0.24138255 3.2594755 2.6540537 0.08320128 2.7187788 0.89630735 -0.3933432 -3.1228893 -0.35643363 -4.796415 5.651041 5.31836 -4.9808025 3.284225 4.7045627 3.2295356 -0.07396589 0.5362108 1.1224979 4.761057 -5.838288 -0.45804703 -2.9536793 -1.1257228 -3.3853219 0.48334998 1.2188277 5.361201 -5.3326316 -2.1815853 -2.1652615 4.6482086 3.887267 -4.134747 -1.0100322 3.0049613 4.492583 -0.17765015 -1.8007944 0.1731795 -1.0244237 3.2003427 -0.87405425 2.7211723 0.31348026 -0.3111753 -3.4733062 1.2870877 2.1829476 0.52603763 -2.6459887 -3.119859 -0.5978799 -2.3066554 -3.1662533 1.0535464 -1.8161024 2.7452822 -3.29551 -3.5165148 -4.9103527 0.47951385 -0.16472785 -1.2268143 2.2432878 4.3926096 1.424424 4.3676 1.13785 0.4671418 -3.6967592 -0.41226956 1.1637545 -4.1669803 6.88756 7.2250266 -1.5031708 0.00681746 7.450683 0.31268522 -4.715336 3.9940605 4.037409 -1.6399531 -2.0648515 0.34131104 9.665026 -0.31282303 -1.8410697 -1.5152566 -0.5320878 3.8274784 6.706375 -8.169557 -2.4654794 3.5588999 -3.6166983 0.12707838 0.9237415 -1.8193724 -5.28231 3.031285 0.17432073 0.071314305 4.61794 3.5465689 4.5964637 -2.0955133 -5.885732 0.6287044 -1.7895037 -4.7009826 0.4058386 -4.9185724 8.473755 2.7746112 -2.586347 -0.2572682 -1.7397864 4.602999 2.4258587 1.4666715 -1.2685019 -1.9967923 8.7036915 6.4359336 -7.0738235 -8.7920265 4.098049 -2.2595985 -4.379431 2.0548062 4.7079806 2.968974 -3.1467428 1.1222522 3.2727187 4.878935 5.796499 5.457573 2.42081 -3.9310281 -1.122726 0.5559095 3.0687122 2.5643463 1.8041589 -1.5178128 -4.092262 -1.4427726 0.90751255 3.8884015 -0.9557539 -1.2975419 4.159887 1.0708884 4.1297913 2.793405 1.9730383 -0.2437593 -0.28825808 -0.8315599 2.090674 1.5087779 -4.5643644 -0.84043306 3.5096533 0.30626446 -1.2883152 2.691179 -3.5329037 3.3255694 -7.645287 0.7972457 -2.9100876 3.1646078 -5.1589584 4.108746 1.183826 3.150958 -5.08893 -2.5292091 2.69535 1.2211707 3.2638144 -0.2478517 -2.112783 -0.9334929 0.6636518 1.9089112 0.3571038 -0.44087967 2.2904928 -2.911639 -1.3417369 -0.83560187 -3.9827547 0.11237195 5.4829874 2.4207382 -2.0162225 2.6316473 -2.511457 -0.18338577 5.159265 -2.0835862 1.3388916 0.79846156 1.180356 -4.4405265 -0.9240865 -0.1825362 1.2692668 1.7436572 3.4997535 1.40815 3.8064358 -2.551901 -1.3033502 -0.7795823 1.7347493 3.5653296 4.824997 -0.7627185 -0.74551076 0.44791847 -2.0847628 -2.0863636 -5.519539 0.87788564 0.67162144 2.1752746 5.0843678 -0.7700769 0.43776253 1.1850003 2.9073446 -1.0368785 7.9212737 -1.5417043 4.1545987 -4.6073556 -2.545791 -5.9808125 -0.049543906 0.18909073 3.4221318 2.6376262	Alpha-Asp-Leu is a dipeptide that is the N-(L-alpha-aspartyl) derivative of L-leucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and a leucine.
135453893	-2.6864967 1.5829161 -2.3612313 -2.245195 -0.32775673 -5.8277373 -4.859579 3.305453 1.4041417 0.8530808 6.84375 -8.133932 0.15217137 11.788847 7.1402307 -0.946777 6.3691278 -0.38567832 -12.155694 3.912623 -3.8261151 -6.114333 1.5188344 -4.030627 2.7576928 -0.55333674 -1.0594845 7.135609 -3.1912441 -3.0729294 -0.8036388 -1.3968159 4.5483236 4.121557 0.9887925 3.9892628 0.26803935 1.8812609 1.5973521 -1.2616024 -0.6675385 0.6385521 -1.5161903 -7.3822355 2.9959557 -0.54743564 8.281905 -3.61678 2.675233 7.623092 5.321123 -0.8463274 2.420968 4.2977977 -1.5600367 2.1899245 -6.8014383 -4.27982 -2.9759707 -1.1614544 -2.5611024 -2.6833751 -1.5200956 0.2071889 -1.6322577 -1.5332425 1.4401584 4.0235424 -1.1732606 4.053644 4.270136 -2.188973 -0.70502526 -0.08380613 -3.3461375 -4.3536553 -6.210924 9.489243 8.391211 7.3274117 1.2671213 -4.0714374 0.5386945 0.27589768 0.782301 -0.39973417 -1.0727907 -2.1166787 8.369604 -4.348162 -1.5551635 -5.3520007 -1.0415946 -0.28022942 2.247109 1.7312803 1.831008 1.6068624 -4.593852 0.9944949 -1.3934917 -7.965853 -6.9279795 -0.6153505 4.684144 0.72187495 -0.15415007 -3.894715 2.7285116 -3.1662328 -5.198152 -0.31655303 -1.4273242 -0.44671816 7.188883 -3.4861655 0.39950445 -2.6881683 2.7649183 7.676924 4.4448066 0.3176257 -5.2233877 -3.7485518 6.6780777 -5.6061335 4.6713824 4.732582 -4.923774 2.0660985 1.8467209 1.8786237 -7.164582 -0.4637357 10.029201 5.435391 -1.637411 -3.8856392 3.7500942 9.140209 -3.647397 -3.7244027 -2.6395268 5.2068534 9.283045 -4.808698 -1.2000709 0.50009143 -6.0605526 -0.7382957 7.4347644 -2.5518897 -14.328525 2.3353481 -3.901066 2.2285569 5.485261 1.4480935 -1.5308338 -7.1366143 -1.7437088 0.9119414 -1.8012714 -3.406267 9.238675 -3.5098045 9.063456 3.9659202 -1.7692435 -4.4377236 -0.58080643 2.1369512 5.519706 -2.760271 1.2133212 -0.39999783 4.000292 1.3166664 -2.7622554 3.813458 4.0284424 -2.1115472 -8.4936075 -2.9031138 3.0157456 -2.681093 -5.4789987 3.944354 -0.31307614 1.9703449 4.8441424 -0.6599672 0.22151181 1.1257194 -6.5945435 -1.1508825 2.2247446 -2.753245 -2.4011905 -2.7269292 1.6532886 -7.363154 1.6189046 2.8521376 -2.4789195 -0.027089745 -0.9101096 -3.1128516 4.296973 2.035043 -2.0489233 5.9011645 -0.65417826 0.45771402 3.1698046 0.56707215 -0.47220242 5.0856752 -2.322351 -3.477187 0.96234006 -7.464961 -4.7851534 -2.359013 -4.4201336 -1.9310774 7.1191773 -3.2420526 2.2249 -6.4089184 4.3940125 8.727227 2.6229002 -1.7772868 -4.223299 -0.8181566 -1.8017013 1.5763811 1.0071114 -3.0005374 0.90499175 -6.3075905 -5.1132874 0.016616628 2.4180439 -1.1649829 3.7207723 0.18548961 -2.3387358 1.369381 1.716813 5.49628 3.741084 0.3583383 -3.756543 -1.0416384 2.132511 -4.774425 1.8071593 -6.4993563 0.8976153 -4.97002 -4.5322957 5.129881 -7.431239 1.0727568 -0.78411555 0.054408014 0.8381661 5.4036365 4.571006 -3.1941023 -0.69546974 10.411216 7.9782686 -1.8582811 5.014529 5.440289 2.780816 -1.5317101 -8.404021 -5.9281316 -4.2844934 5.9490523 6.094095 -5.6059012 2.0711238 -0.0086738765 7.2912006 2.1795466 0.0730627 0.6430361 6.5395474 -2.021144 1.7143695 -3.7583108 2.1053512 -2.0797842 2.0742078 2.4674647	Norrubrofusarin is a member of the class of benzochromenones that is 4H-benzo[g]chromen-4-one carrying a methyl group at position 2 and a hydroxy group at positions 5, 6 and 8, respectively. It has a role as a plant metabolite. It is a benzochromenone, a member of phenols, a naphtho-gamma-pyrone and a heptaketide. It is a conjugate acid of a norrubrofusarin(1-).
92136117	-2.0783038 5.698739 -0.3599137 -2.0719843 -2.8420303 -10.136036 -2.8363202 2.2003753 -1.2128656 1.3742182 5.372463 -7.2979345 -2.8852568 2.6888363 1.2482824 -1.2181462 -1.7307352 -1.7951326 -11.105659 4.9815974 -7.670664 -6.1874595 -1.3404562 -4.936705 -2.5959005 2.2156582 1.7052478 3.1804607 -4.073911 -5.6604495 -0.5147915 -3.1223822 -1.1772648 6.0333858 3.5906615 5.237013 -2.3795862 4.6881404 -3.462921 3.1833322 -4.012024 -0.2999686 -0.28402716 0.47890985 -4.576869 2.0538232 1.5828203 1.7502152 -3.1722183 6.2429543 3.810196 3.2429442 2.5459402 2.6316853 2.4741476 2.7063851 0.3004993 4.105365 -1.5100543 -2.9279165 1.0107597 -5.0405064 4.0228186 3.9631763 -3.7757301 0.46348867 3.7781105 0.97212994 -1.5591974 1.1358321 3.252077 3.6473005 -2.7897978 0.37474146 -3.5174112 -2.3415103 -4.3064117 2.7328112 2.5019422 5.470193 -2.1139321 -4.207245 -0.25109863 2.9158459 1.8772388 -5.4285235 -0.043646127 4.168185 6.109087 1.0340624 -0.4334345 -3.9066908 -1.6879652 2.7554367 1.821528 4.2854133 2.3706038 -0.65742123 -3.7493498 1.8250794 1.1695483 0.7909402 -5.2562113 -2.9559708 1.2657171 -3.362755 -5.5507593 4.1405215 -0.11809472 0.23211873 -4.948633 -3.5377033 -1.9729815 -1.4094305 2.1651747 -1.114954 -1.6651919 3.5484815 0.98771983 6.0510435 2.7912295 2.55855 -6.6184382 -2.6716099 2.087009 -1.5920581 5.793106 5.5667496 -3.226319 1.1150894 3.8339689 2.286538 -3.4933987 3.1213942 5.178282 -2.5212538 0.43836075 -1.8214042 7.860401 0.03557864 -4.116797 -0.83908546 0.21394724 2.8712902 8.708279 -5.89558 -2.6564984 3.192788 -0.34153873 0.27268705 2.3472478 -2.2964191 -4.4148684 0.45384312 1.921362 2.313637 5.1354856 2.5316966 4.7542963 -0.9287309 -3.620221 0.48137483 -2.6647265 -1.4012979 1.4379451 -0.63806653 7.905262 -0.6685535 -1.9116458 1.2816515 0.8845612 5.278763 3.1584342 -1.7611468 -2.9273622 2.1666353 9.501542 7.875252 -3.5768244 -6.6161637 -1.5131538 0.71946174 -6.611649 2.5529943 2.585703 1.9768395 0.078452624 -0.35501137 4.5081253 2.6945262 3.9185607 5.828112 3.4080465 -0.7614332 1.1467459 1.2535506 3.9323492 2.1388948 -0.9932178 -2.554535 -2.2908905 -0.37135133 4.2224483 2.863102 3.409566 0.6550142 -0.95908415 0.75673044 3.5083566 2.2436588 3.50959 -0.7330735 -0.94238704 2.1816998 0.99806917 2.3734357 -2.7856867 -0.8231241 2.5415344 -2.7627597 -3.011251 1.0788602 -1.5275748 3.4509974 -4.930885 -2.353413 -2.842367 4.4224777 -3.0300536 4.73281 0.4382391 4.5636334 -1.7175653 1.519645 2.6207645 -3.4743407 2.3979034 0.19566959 -5.1868715 -3.2589586 -0.7400893 -0.6340774 0.6477385 -0.6315222 4.3588657 0.91111994 -0.4016174 -2.381457 -2.6981473 1.3447291 4.180317 3.3543875 0.030801952 4.877463 -1.8445098 -1.4251662 2.5171185 -2.3480604 -0.8858872 2.5084019 2.974487 -3.5614564 0.38107786 -0.3076548 -0.099509336 -0.40059486 3.7599335 0.6367321 4.286455 -2.4935112 2.298146 -1.715504 -3.7205532 2.4470162 7.864624 5.1096716 -1.290502 -3.956347 1.8875108 -0.8962121 -2.4025779 -0.02344969 0.9813491 3.26997 9.85568 -2.7898726 -0.40135962 1.3746058 6.712999 3.1956913 5.724598 -3.5072167 7.2841654 -7.0604396 -2.4785688 -5.6641035 -3.3188865 0.7688387 5.9605117 2.631203	6-deoxy-6-sulfo-D-gluconic acid is a carbohydrate sulfonate that is D-gluconic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate sulfonate and a carbohydrate acid derivative. It derives from a D-gluconic acid. It is a conjugate acid of a 6-deoxy-6-sulfo-D-gluconate(2-).
46173162	2.7746458 4.227728 1.6244538 -5.885408 -0.32908744 -4.4062862 -2.8147032 4.426215 -5.802158 4.3279366 5.841567 -6.9951215 1.1890024 -1.7967343 -1.3077608 -4.147339 -0.35129094 3.8916092 -7.674902 0.34981164 -5.2176847 -3.8269064 -0.5090365 -10.476859 -2.9085238 6.2858567 1.9609176 7.7672305 -4.711171 -5.4651365 -0.5401288 -5.4945164 -1.6639848 5.3184905 6.8786907 5.342642 -2.5648468 10.269134 -2.0914533 7.1706514 -1.5876365 -7.355401 -0.31200445 -1.3522352 -8.280335 1.3459604 -1.7735684 2.281974 -1.2866917 4.9273434 6.2508473 3.5870695 5.5138464 5.341045 3.654221 -5.146216 1.8514619 -0.9139074 0.23678502 -2.970871 -0.5983688 -9.140345 0.9768824 9.871751 4.5843987 0.31470695 0.8726948 -1.825296 3.335135 -3.4698029 1.5674257 -0.42382902 -4.658826 3.2693448 -2.6529307 1.2390057 -1.3402392 4.955479 1.8045204 1.3449317 -5.252589 -1.8501936 1.2687792 5.887156 1.9269586 -1.2550471 2.0304797 2.8824577 8.991823 -4.418491 1.6940844 5.111328 4.3891582 -1.4741092 -0.4335436 0.41925788 0.4132068 -0.000597395 3.0104918 4.695703 4.5670233 2.6261806 -4.9382563 -2.062347 -6.9136367 4.305106 -0.04369708 1.35251 3.0032241 6.938952 -4.3305335 2.7721937 -8.249962 -2.117469 0.7367083 -0.13418856 -1.9504237 3.7355711 5.2262025 7.6430254 10.171849 2.1436994 -3.5267737 -0.35012692 3.1811337 -11.713438 5.9801626 9.892027 -1.1787926 5.3395166 9.945175 -5.8194165 -4.082018 2.630875 5.7003903 -2.9275472 3.1471026 1.5424552 11.861211 -0.21678218 -5.0249987 0.5140173 0.63072145 5.456586 8.696494 -12.71118 -2.9905307 7.7995124 -6.1016164 1.1955676 0.9288121 -0.69426185 -7.8510623 2.1826923 -2.905398 2.07864 4.3617544 8.205576 11.378596 -0.7609743 -9.34803 3.416605 -3.067037 -6.5425777 6.553491 -0.40601438 4.117272 7.105019 -3.9541092 6.0494037 2.0589113 7.491738 -0.96145034 1.2739649 -1.681939 -0.03842859 10.720373 4.5952187 -7.9658937 -10.375469 2.1653564 1.5201561 -4.705823 1.4476444 6.180437 3.0703247 -3.1098676 0.7527884 4.497498 7.7830415 2.408906 11.1911955 -2.2342036 -0.8327086 -0.70111966 2.6223931 2.3590422 5.171683 3.8044057 0.8535492 -4.4103165 -0.122911274 2.983448 2.8256602 1.9802973 -5.998592 0.78428304 -0.93763983 1.6709418 0.6183852 -2.8516724 0.17981064 4.27066 -7.4598727 1.5156418 -2.111901 -5.0020523 -3.5021152 6.5173454 -3.291397 -2.5802023 5.5821285 -4.094729 4.421299 -15.376249 1.78925 -4.2753353 0.6782753 -5.6884108 5.501401 0.94539344 1.6813438 -3.6178496 -4.5415125 2.6919374 -0.38779196 9.5826435 -1.33243 -4.041327 -1.0732766 -0.49542764 -2.0603423 2.2375143 -2.796033 3.7990377 2.6243615 0.36157116 -0.89780086 -4.0055795 6.687702 6.655528 0.3964235 -1.1720414 3.0320356 0.97367924 -3.0275846 7.09382 -4.9051266 -5.864239 -3.8347614 2.9368062 -5.0175934 -0.8538606 -3.653448 3.6488552 1.8276081 2.1864967 -5.148992 7.259951 -3.0976737 -4.060136 -2.528882 1.5220354 2.9050298 1.3493143 8.827097 -1.6757913 -2.200363 4.852863 -4.0238986 -5.7032504 1.0988089 -2.6804075 -1.5906246 7.749391 3.5906107 0.92578834 -1.594046 5.7335043 4.553599 7.408632 2.5774865 5.3844676 -1.6449705 1.9976696 -6.0948086 3.3484116 0.81163096 3.6758616 3.9776397	(9Z)-12-hydroxyoctadec-9-enoate is a hydroxy fatty acid anion that is the conjugate base of (9Z)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-12-hydroxyoctadec-9-enoic acid.
5459949	0.4097213 7.6477056 0.5368149 -1.1661085 -1.5176609 -8.369566 -0.23438321 3.5907817 -0.17178011 2.8010728 2.9380097 -5.0682917 -0.7327718 0.9498403 -0.16752607 -1.0267179 0.8536444 -0.21959537 -9.127908 4.807821 -4.9707923 -6.720756 -3.4914708 -4.6914654 -4.175674 1.8965118 1.5935568 3.8974519 -2.5133429 -5.4458466 -1.1085558 -1.6970048 -0.22140762 4.367286 4.5559587 4.1174617 -0.4420796 5.226384 -1.4242716 2.8261757 -4.125027 1.6707654 -1.5521146 -2.190112 -5.86457 1.8013532 1.4124323 1.476161 -2.1332417 3.1759415 6.080078 1.2476385 2.357071 3.151047 4.9847755 -0.36165443 1.2567389 1.0682199 -2.1217394 -3.411545 1.2394197 -5.214221 4.5645165 5.8247967 -2.9931042 1.4328581 2.985185 0.21255659 1.4133754 1.6675482 1.9586574 4.90789 -5.928599 1.8921316 -1.3825189 -0.16606468 -4.819679 1.8835939 0.9354804 2.6588683 -2.9892688 -4.215338 -0.59231406 1.8599486 1.4855653 -3.924197 3.378047 3.0558515 4.8365083 -0.64246404 -1.1020602 -1.6445786 1.6113993 1.7857028 -0.557139 2.9374816 3.727623 -1.9178172 -0.750013 -0.66015154 4.535046 1.4491019 -4.973302 -4.2352643 -1.0807601 -3.4497566 -2.5553718 1.904237 0.8985255 3.7975142 -2.301757 -3.1134238 -4.233859 -0.189911 3.3627255 -1.1834998 -1.1057105 2.0315475 2.5326009 3.2839549 2.5388649 1.5308803 -7.4211655 -0.42355353 0.8182933 -2.5549092 6.578068 7.173405 -2.6010256 3.3345597 3.7449968 2.5309591 -5.5377293 4.050963 7.336548 -1.3534971 1.2088207 0.06001088 9.943271 1.5454745 -1.2523801 -0.8345715 -1.2918327 4.127642 7.9959846 -7.6258955 -1.1219909 5.5085516 -2.8846977 2.2869823 2.7923334 0.12683119 -7.60128 0.44064307 0.5372123 2.8667266 7.206671 5.6300545 7.0876927 -2.3277016 -5.977605 1.1216437 -3.5414164 -2.8209321 1.287151 -2.9083498 9.309099 1.2434762 -3.681195 1.7081525 1.6105193 5.669997 4.1747003 -1.6160675 -1.9108915 0.10065487 8.860363 5.6430707 -0.95199746 -4.4266663 -0.27880567 -2.1233528 -5.5190783 1.3796557 3.7378306 0.8052254 -0.29293475 -0.342821 2.6740434 1.092566 3.9808044 5.6828275 2.7231934 -2.4432316 -0.2785825 3.063556 3.730083 1.3222629 -1.8555917 -1.825434 -4.8185697 -0.38616818 3.8989275 3.3105924 2.3277948 -0.018857554 0.4634813 0.723943 3.473599 3.8767204 3.5631504 -0.08859438 0.32761705 0.1655362 1.1914432 1.4560581 -3.4438128 0.89907414 6.825899 -1.4728465 -2.4291646 1.3809154 -1.3714352 4.043739 -5.692087 -1.3312957 -2.845011 3.404357 -2.9052234 2.067096 1.3773803 3.4200094 -3.2814484 -0.11428557 1.1320492 -2.0947945 3.80026 -1.3557297 -4.246541 -2.721959 0.54084957 0.6653409 0.15794694 -1.841275 5.4333262 -1.7836525 -3.2070675 -1.4054908 -0.804992 0.457985 4.635356 1.7106936 -0.5576027 2.7624323 -0.6355136 -0.084698364 1.9710871 -4.4332438 -1.0405114 0.9235462 0.8375713 -4.336981 0.15886083 -1.6332471 1.2010467 0.26533574 3.155967 -1.0831039 2.679765 -4.320656 0.36534202 2.1547008 0.41547668 -1.6942581 6.0499434 4.9355636 -2.825855 -6.1524053 -0.3005872 0.48322815 0.146504 -0.09052085 -0.21282654 -0.41887107 3.9939826 -2.6757886 0.8184209 0.24864046 3.1637492 -0.42824435 4.4502254 -3.201283 4.172391 -4.602115 -0.28130272 -4.2746196 -2.370316 1.1010697 4.37423 3.9025662	6-phospho-2-dehydro-3-deoxy-D-galactonic acid is a ketoaldonic acid phosphate. It has a role as an Escherichia coli metabolite. It derives from a D-galactonic acid. It is a conjugate acid of a 6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-).
121412669	-0.20559151 1.7611454 -1.3180485 -2.9242887 -0.5711424 -3.946712 -0.40399188 2.114402 -1.4450849 1.6601341 1.5596621 -2.157926 1.0700059 -4.439154 -0.91124195 -2.977606 1.3493414 -1.4683301 -3.66902 2.652382 -1.670792 -2.853771 -1.1949474 -3.5211213 -0.6082584 -0.2563096 3.0716183 1.3100004 -2.174514 -3.2023375 -0.6915526 -1.3879765 1.0795556 4.3661156 0.97370756 2.6486852 -0.5035101 2.0845904 2.261655 4.1587377 -2.1768832 2.0185432 -0.74700165 -0.22763848 -2.8019435 -0.6193438 -0.013956957 0.037208438 -2.452587 2.3097296 2.8904552 1.2490276 0.94298005 2.4452043 2.1630526 1.1062768 0.9675825 0.5292246 -0.57472277 -1.355139 1.6693156 -0.732092 1.6455308 0.40794536 -3.8973994 3.227067 2.5411246 1.6941465 -0.119661614 1.9017603 1.7926236 2.8300102 -5.0870256 -0.45170456 -2.8146563 -0.59861416 -3.0631218 -1.1983502 1.3094234 4.195279 -2.8211164 -2.9421647 -2.6032043 3.1856577 2.6965935 -2.4722116 -2.0211375 1.6747378 1.0584896 1.0656931 -2.1366088 0.6732759 -1.7315968 4.783262 -1.3285874 -0.7929211 2.1270933 -2.0982661 -2.5021071 -0.04947547 2.6772947 -0.30025738 -2.6465578 -1.451396 0.14341539 -1.6186268 -1.3373293 -1.6174717 -0.856878 2.1972225 -1.1189722 -1.0971843 -2.442077 0.6939905 0.8514395 -1.345906 1.988544 2.4917831 -0.089222275 2.7235644 0.30773813 -2.0163774 -0.92431724 -1.0533552 0.7688633 -1.1645498 5.274083 2.210419 -0.66605055 1.5278975 3.044822 0.41822132 -3.6006844 4.3253603 2.493088 -0.6826745 -1.1707639 -0.5341446 5.551427 1.7977488 0.1045183 -2.1155448 -0.34430164 1.837494 3.451202 -4.289488 -1.8558387 2.850305 -2.6823788 0.21997614 0.72327393 -0.34373665 -0.907542 0.5272347 1.2573099 -0.68576056 3.4132545 0.60591614 2.023645 -1.8710786 -4.6156673 -1.1434721 -1.2173119 -1.2865858 1.0170264 -3.2737381 5.5615845 2.8213398 -3.493792 -1.8150052 -1.5483642 0.8301711 2.964203 0.48691627 0.83610487 -1.730433 3.6057358 3.6292784 -1.8020465 -3.0024416 2.1370308 -1.0753849 -1.7783409 1.7123188 1.3742465 1.0587907 -2.7704623 0.14765655 0.7670322 0.94794387 4.7542644 0.97198826 1.6011847 -1.3002651 -2.2299895 0.11798782 3.2869096 1.0248238 1.4938844 -0.9087205 -3.6377366 -2.130029 0.7599797 3.5221393 -2.5333931 -0.92978275 2.2830443 2.112356 2.3757179 2.878379 0.47319004 1.1311822 0.3639468 -0.4532397 3.5505984 1.607061 -3.5077345 -0.75201666 1.4926527 1.3460908 0.40034413 1.673132 -3.7756348 1.1441705 -2.9927366 1.1823643 0.22735813 0.70043737 -2.4049182 2.193424 -0.948533 2.0883439 -3.8036885 -1.2697754 0.55597943 3.0214343 1.4549347 -1.2770902 -0.70020425 -0.4294164 2.1481597 1.4907238 -0.49040616 -0.75296825 -1.0521104 -2.5939746 0.93963903 -0.0860743 -1.6646982 0.4584487 3.2718558 0.95327723 -0.21603586 1.4085759 -2.1535785 1.9024795 2.7701874 -1.642981 2.1404774 -1.3732494 -0.21043313 -3.1783335 -0.35502794 -0.57761127 0.14201126 0.25851998 1.6138263 3.3556602 2.065888 -1.6925347 -1.2953575 0.86850244 3.2181425 2.4608295 1.2168845 -2.365555 -0.8710422 0.73437774 -0.44339567 0.86939234 -2.8165512 -0.17563984 0.8701084 -0.2136069 1.2523822 -1.2396457 1.0889966 0.46463865 0.63771755 -2.4278922 5.1586165 -2.5723588 1.0640692 -0.97979933 -0.7856718 -3.5633173 0.9414109 0.7451598 2.1112611 1.9994525	1-carboxybiuret is a member of the class of condensed ureas that is urea in which one of the amino groups has had one of the attached hydrogens replaced by a carbamoyl group and the second amino group has had one of its hydrogens replaced by a carboxy group. It derives from a urea-1-carboxylic acid and a carbamic acid. It is a conjugate acid of a 1-carboxybiuret(1-).
440033	-0.5855591 1.514238 -0.99151284 -1.5890914 -1.8405619 -3.2798562 -0.049770415 1.0235825 -0.8176506 0.6580924 1.3852026 -2.641133 0.3895231 -0.8790807 -0.9169328 -1.2615039 -0.20006877 -0.84011126 -3.9531364 1.5753654 -1.4276419 -2.8698397 -1.1641482 -2.0987952 -1.0558605 -0.014609501 0.69278765 1.2830853 -0.9901133 -2.457532 -0.23727746 -1.050117 0.9020861 2.2237697 1.2223054 1.794461 -0.7538827 1.6118133 0.6845655 2.8201761 -0.99213576 1.3955895 -0.3019819 -0.7193138 -2.5534835 0.70888144 -0.18824583 0.7544741 -1.2156882 1.6501305 2.1236405 0.3842669 -0.1731447 1.5861593 1.6426907 0.6932703 0.46240184 -0.0818289 -0.09947613 -1.5447166 -0.3089696 -1.5448197 2.0149956 2.6624548 -3.2155287 2.0722673 2.212554 0.8343519 -0.02027206 1.0635322 1.5779176 2.1437123 -2.8233063 -0.47077888 -1.2107859 -0.8826575 -1.8369563 -0.13247629 0.42429122 2.2386115 -2.4586864 -1.5616994 -0.66508573 2.0141008 1.6280789 -2.1339297 -0.7242501 1.0328568 1.4013381 0.66384405 -1.0520992 -0.25672597 -0.5244738 2.4792395 -0.78819954 1.3101279 1.2029649 -0.7088057 -1.5387866 -0.7267178 1.711795 -0.1330033 -1.2195852 -1.5734891 -0.7365827 -1.0317081 -1.416661 0.10372597 -0.631635 0.41959563 -0.3852223 -1.5913352 -2.1670444 0.13296859 0.567438 -0.7865225 1.1596198 1.8003764 0.91984606 1.9591296 -0.18403725 0.17147312 -1.3702452 -0.4865653 -0.18819647 -1.2756493 3.250091 2.9147801 -0.61388725 -0.005537823 2.4641926 1.0746641 -2.7099416 1.9042768 2.480921 -0.016738117 -0.7065442 0.5671167 5.2840495 0.45673132 -0.49291423 -0.48700607 -0.43903226 1.852318 3.6948087 -4.2686524 -1.4316812 1.8163848 -1.110792 0.5148215 0.2054216 -0.6410281 -2.7173724 0.83749485 1.159983 0.7392223 2.8619218 1.3581378 1.8951107 -0.85334957 -2.8029125 0.37162727 -0.55321014 -1.9799716 -0.24797542 -2.4281292 3.7869828 1.9110032 -1.9537698 -0.19678015 -0.37234122 2.0577893 1.3395197 0.8335033 -0.39918894 -0.951049 4.5101223 3.2359924 -2.1235883 -3.2124553 1.4327253 -1.3219571 -3.2411304 0.61884516 1.7707807 1.2348638 -1.8502094 0.12562561 1.3411379 0.6840179 2.7576585 2.1589239 2.091767 -1.6556664 -0.50937456 0.45825553 1.8726991 0.90165627 0.4110949 -0.9233846 -2.540839 -0.31549418 0.6429384 1.6000236 -0.48053235 -0.41410297 1.5496354 0.44169146 1.8754241 1.3777465 0.83186686 0.022154361 -0.161636 -0.07707919 1.8899454 0.7348268 -1.9442662 -0.18989947 2.2532957 0.38306552 -0.5116906 1.7742416 -2.3269799 1.690085 -3.4928088 0.7657391 -1.5048879 1.4585352 -2.0642705 1.6600354 0.3115673 2.194215 -2.4722364 -1.0134273 0.7244053 0.86278236 0.92976904 -0.74775356 -1.1632704 -0.9323027 0.3252213 1.15849 0.09464124 -0.005854726 0.12408662 -2.0236619 -0.4590185 -0.06979075 -1.6769714 -0.04258573 2.1111505 0.8636742 -0.8481835 1.1960075 -0.88078415 0.2602208 1.1771133 -1.1843909 0.7915919 0.37441486 -0.1755233 -2.2976942 -0.2876513 -0.45127946 0.19733924 0.611239 1.849137 0.73394954 1.507773 -1.5923471 -0.8720149 -0.016493298 1.088612 1.9612803 1.8010544 -0.4195822 -0.58592343 -0.44816914 -0.54970556 -0.42739877 -2.471655 -0.24198312 0.33823317 0.027286053 1.8520648 -1.4853534 0.59164935 0.86285186 1.2069557 -0.027427658 3.9598622 -1.5882747 1.6590841 -1.9377775 -1.1680284 -2.8553634 -0.07507666 0.06450833 1.8620366 1.03417	L-2-amino-3-oxobutanoic acid is a 2-amino-3-oxobutanoic acid and a non-proteinogenic L-alpha-amino acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid zwitterion.
65663	0.8929871 3.937061 0.37262726 -7.5558634 -2.200707 -8.980282 -1.4393113 2.4402816 -1.5851915 1.7394367 3.4383838 -7.2374153 0.07064837 -1.353203 -1.5631025 -4.023232 -0.16628459 -2.6616998 -7.66962 3.3984027 -7.2334332 -3.9517825 -3.5586646 -7.291252 -4.4069357 -0.10832396 3.667262 6.8273387 -3.8213892 -5.18382 1.5633216 -3.4750688 -3.0031478 6.96922 6.5390663 3.6675086 -0.88081205 4.3985763 -1.1289263 5.669475 -1.9868839 0.22399768 -2.0521052 -2.6122139 -7.618711 -3.1182714 0.47119454 1.600956 -0.03262548 7.967238 5.939004 0.9009253 1.9043356 4.0427547 5.056983 -1.4568725 3.960285 0.12972033 -2.2324407 -2.6981146 -1.4426956 -5.310756 4.668851 7.0046673 -3.3183732 2.7364316 6.1090083 3.6083326 1.0533447 -0.16446999 -0.51668763 5.5532384 -9.169414 0.7391137 -3.4644337 -2.2278526 -7.9172134 2.95634 2.1809425 6.7077785 -7.251573 -1.584406 -3.8738234 6.455929 4.5437207 -4.42988 0.99532557 2.9159715 9.442331 -2.3869438 -2.2698534 1.448016 -1.3289758 4.196987 -1.4013599 1.9867669 1.7250174 1.2936294 -0.81552225 2.0723963 2.3858159 -0.28412658 -4.1090984 -1.2003111 -0.39114645 -0.107766315 -3.166108 -1.702492 -2.8997312 6.981268 -5.8663263 -4.032574 -5.5886626 0.9654722 1.5220243 -2.5304992 -0.20439677 5.101187 2.631533 6.368761 4.4608803 1.1527061 -2.9901817 -0.48276743 3.1009443 -10.426911 10.736359 8.1041 -0.8659947 4.441012 11.017379 -1.6916267 -7.5356207 8.387625 6.110626 -0.7275715 -0.60490954 2.5421264 11.416358 3.0854328 -3.2393124 -3.2847168 -1.5476073 5.068027 7.8811097 -12.2279625 -2.436508 5.556225 -6.923585 -0.10342622 0.41607326 -1.2493122 -5.07113 4.4990096 -0.3571006 -2.2402496 4.3037643 4.564935 7.5464563 -4.534589 -9.794199 0.26438117 -4.193996 -6.534527 2.1165748 -4.370097 11.030431 5.6465306 -7.187896 -0.36714226 -1.3711114 7.4408536 0.96608937 2.6230423 -2.335648 -4.782519 8.711592 10.036844 -9.971349 -10.53467 4.086587 0.99836695 -4.1918483 3.2718995 4.3201942 2.2289824 -2.5841267 2.1783736 1.8986049 6.699203 4.7925997 6.8079696 1.2299569 -2.2159941 -0.41106996 -1.4991975 4.0654655 3.002611 1.8878077 1.151059 -2.8510625 -2.364844 1.5975165 8.658791 -1.5257255 -1.5675936 3.9440255 2.9067435 2.5448291 4.220834 -0.023840904 -2.8498325 -1.0729712 -3.308526 0.3576592 4.812129 -4.387605 -0.91306895 2.5972605 1.3516877 -0.88276994 2.0566745 -4.744609 2.7186577 -9.141807 0.68651265 -2.6572804 3.2499158 -4.6211133 4.2473974 1.4320226 3.425619 -5.346858 -4.8724074 4.502619 3.0115721 5.2977686 -0.63014114 -2.341085 -0.6975126 0.08277076 3.3199384 1.3224063 -0.84041953 2.6123652 -1.7109516 1.7912259 -1.4279112 -4.4397907 0.6545906 6.829622 1.9735767 -0.40816823 1.6560377 -1.5789298 0.06541708 4.966489 -2.8021972 0.55879605 0.9899104 1.5972011 -3.378541 -3.0652041 -0.4430849 2.1851332 1.5420383 2.564101 3.4118617 6.042442 -2.0465593 -0.16029008 -3.3728828 2.9302654 3.5995312 7.996651 -0.14700419 0.5583362 1.0179412 0.29218283 -0.7787248 -6.7141643 1.1749563 -1.8488868 3.4819245 7.022236 0.6317087 -1.3381963 -0.7441569 5.0711026 0.4201496 9.193392 0.8351929 6.650606 -4.682651 -1.2061388 -9.016361 -0.25127748 -0.22874267 2.0382075 3.4571877	Aloxistatin is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide. It has a role as a cathepsin B inhibitor and an anticoronaviral agent. It is a L-leucine derivative, a monocarboxylic acid amide, an epoxide and an ethyl ester.
5283345	2.1828055 2.803692 0.69072247 -2.579928 -0.31030697 -1.9601316 -2.626621 2.180785 -4.4764075 3.2732847 5.1733103 -3.7163591 2.3009756 0.5465218 0.10817832 -2.5829544 2.0319338 2.8884354 -5.4930797 0.15183917 -1.4501148 -1.7202666 0.18093252 -4.8156614 -2.3732698 2.0702777 1.2798171 5.327087 -2.600004 -3.175501 -0.0026941597 -1.9719005 -1.2201253 2.6650233 5.6024513 3.8790894 -0.83907324 4.202 0.033891305 2.6785388 0.3366687 -4.093886 -0.25699863 -0.9346095 -3.3723676 1.8597773 -0.17067488 0.4410014 -0.5327238 1.299754 3.3781765 2.2646885 2.5902855 2.3393595 0.35364968 -2.5029066 -1.0835319 -0.6774883 0.79035616 -1.6446983 -0.029826194 -3.5450585 -0.5578692 5.392199 2.1591585 1.1432357 0.38465685 -0.23845184 2.569123 -3.5572872 1.5700133 -1.393926 -2.3886368 1.5432706 -0.8115921 0.65148425 -1.3863727 3.68703 1.4060214 1.5897555 -2.488843 -0.21641833 0.64060336 4.651685 0.48053098 -0.40803397 -0.61237967 -0.4644745 5.087859 -3.0338545 1.5167307 2.8609846 3.3227506 -0.7456914 -0.4544771 -0.15650594 0.0997194 -0.07402599 1.7243866 2.2958395 2.112583 0.96931034 -2.3943624 -0.28485113 -3.7015367 3.1645193 0.30998302 0.4442384 2.2463615 3.0822139 -2.710827 1.5775476 -4.853177 -2.138346 -0.4957492 -0.0025891382 -2.0279033 3.2764282 2.9819057 4.508901 5.7544904 0.71842724 0.58265895 -0.17859812 2.7996747 -7.901695 3.9090168 4.598632 -0.5275265 3.2373326 4.7182717 -3.1749158 -2.2230737 1.9125851 2.698718 -1.7534885 1.8060538 0.23968463 5.546069 1.57409 -1.9644567 0.6326774 0.6128384 2.0501285 4.0741796 -6.6455536 -2.6559927 4.4765673 -3.3687932 -0.86173344 -0.21174881 -0.49601367 -3.730439 1.2159612 -0.5906313 0.16035056 0.5994478 3.5869105 6.5532165 -0.5594159 -4.8055778 3.165412 -0.91789186 -2.809773 4.3995347 0.8085767 1.3616925 5.089053 -2.04647 2.2776532 1.2107736 5.273851 -0.83212537 1.2254877 -1.5453955 0.97507536 5.4235835 1.3407397 -4.0765824 -4.1753893 0.8022815 0.7548306 -2.5950172 -0.12781805 2.7219691 1.3861151 -1.9722998 -0.30180576 1.4646174 2.759809 0.942916 5.660834 0.21706593 -0.6435371 1.2586781 1.8784181 2.070326 1.8291179 2.8939874 1.597511 -1.1583079 0.2942002 1.0089478 0.553755 0.63871455 -2.2508419 0.455075 -0.8660283 1.263869 -0.40795976 -2.2245352 0.9215399 3.6381192 -4.2481894 1.3409941 -2.3937702 -0.7081803 -2.4075167 2.977115 -1.9078109 -1.6182892 4.1519265 -2.768786 1.7000779 -6.58925 2.172757 -2.69458 -0.94651854 -2.1830723 2.7207503 0.72255075 0.9697095 -0.54997855 -1.8456643 0.7701609 -0.49897552 3.2674294 -1.7989546 -2.4991677 -2.0101135 -1.9971704 -1.3633205 1.4488878 -1.2159016 0.23544192 2.7838807 0.053190906 0.0962301 -2.1709094 4.6262493 2.6109 -0.022641763 0.25809446 0.92581356 1.2431713 -2.3334448 3.659691 -2.1068482 -3.286434 -2.4497118 1.2951584 -2.670835 -1.7259578 -2.5413957 1.0651367 1.1997659 2.6282444 -2.1128678 3.9680889 -0.475919 -2.1003017 -2.553763 0.21539201 1.2153544 -1.0648293 4.858212 -0.6599696 0.58727396 3.7415495 -2.16362 -4.274758 1.570148 -2.7307835 0.19162305 3.6842747 2.7817001 1.0067514 -1.0711597 3.1131222 4.0058193 2.881624 1.4167467 2.036779 0.07246332 1.3153455 -1.1538751 1.2147906 0.6619144 1.343454 1.765438	(2E)-dec-2-enal is a dec-2-enal in which the olefinic double bond has E configuration. It has a role as an alarm pheromone, a nematicide and a mutagen.
196730	-2.695301 3.5277572 -5.001851 -4.0337768 -1.6355878 -8.004886 -3.7441716 3.8225489 1.736578 -0.5762012 7.53338 -10.614009 1.7431773 13.813068 7.9250913 -0.4543857 8.4367 1.8843474 -14.322964 4.95016 -2.9369304 -9.479837 2.9427638 -7.3569283 3.6358845 -1.4806617 -0.20266414 10.29528 -4.560563 -4.6699266 -1.4983387 -1.079015 5.1584935 6.7623935 1.139181 7.2654963 -0.28525722 2.34479 2.138819 -1.4989786 -0.97560894 0.9228691 -1.0427362 -11.291143 2.5783963 -1.3358879 10.231424 -4.6006646 2.8070433 8.661388 7.4335656 -0.49303293 2.9195447 7.3988085 -2.3091102 3.2474856 -8.79535 -5.6835027 -2.2578032 -2.132742 -4.0027657 -2.686132 -2.8365576 1.288678 -4.322057 -1.2210575 2.4610784 6.46122 -4.082351 8.049855 6.8116364 -0.8605921 -1.7682165 -1.9603486 -4.076719 -7.274044 -9.094684 12.286981 13.1613655 12.652416 0.86895233 -6.050471 -0.33253574 1.7589904 0.9158089 -1.1507185 -1.8441033 -4.230572 10.905286 -5.145936 -2.6063194 -5.957634 -1.9404922 1.0501145 1.4353693 3.6585586 3.3913722 1.1165751 -7.1809363 1.3260493 -0.5034111 -11.170309 -10.919208 -2.128053 6.8416777 -0.6007876 -1.6481215 -4.3873377 1.5197854 -3.19648 -5.1928067 -2.688338 -2.5720088 -1.1282929 8.281842 -4.438987 1.8996922 -2.733035 3.4498448 10.163297 6.1718683 -0.47390974 -7.431429 -4.0210924 10.023642 -6.51138 8.203567 5.577235 -5.35269 2.6848793 4.280054 1.8641198 -11.635685 -1.904998 14.2326975 7.4742594 -1.9444076 -3.9561791 7.1083226 12.671261 -5.93006 -3.6195824 -6.227125 5.561307 10.896081 -8.149464 -4.567936 0.27572465 -8.290495 1.5127671 10.70309 -4.1920314 -20.398243 4.098604 -2.878143 2.2093916 9.446804 1.9758992 -3.182186 -9.752141 -3.1895287 1.3934131 -2.8754303 -3.0559652 9.255388 -6.2718353 12.840373 5.4940968 -2.8263805 -6.986364 -1.8348066 1.2435563 7.908456 -3.57935 0.4742962 -1.621815 5.6390195 2.0630052 -2.9460337 5.7428613 6.0328364 -3.5988975 -10.994036 -4.8329096 3.3816307 -3.9071562 -9.017593 6.5327463 -0.59990585 2.216422 5.766192 1.533183 2.0123177 0.42291206 -10.244696 -2.701272 4.897364 -4.8116407 -1.9035928 -2.837688 1.2437952 -10.848631 2.8032784 4.236049 -2.9327962 1.1473999 -0.13296217 -5.1231775 7.0478864 2.3618739 -0.527925 11.101061 0.47574884 0.9883991 5.93543 -0.5532739 -0.80115354 5.3266835 0.48827899 -3.6115162 1.2029054 -8.120065 -6.564562 -0.613277 -7.9592814 -2.6796653 8.142838 -4.058814 2.7384987 -8.565158 6.5506926 12.450498 3.2074602 -4.315984 -3.8713634 -0.21130267 -2.5294938 0.5719015 2.701446 -4.408516 -0.37013707 -8.274448 -7.955611 0.33715343 1.972618 -4.696004 5.193315 -0.024464056 -2.5963404 0.14176296 4.187778 7.5006757 3.8368611 -0.05949992 -3.9313073 -1.7907985 4.847536 -6.75166 3.3702571 -8.052055 0.78166366 -9.623586 -7.4612255 4.785184 -8.6003065 1.6574384 3.2142515 1.5117508 0.81732404 4.6693683 4.3482933 -1.8312892 1.3735042 15.408472 10.42796 -2.532098 5.4163795 5.850241 2.3667662 -3.207813 -12.678945 -7.9470434 -5.620254 7.830901 8.673292 -8.428517 3.1550093 0.3656177 9.407813 1.4365658 0.6380252 0.22338954 8.34214 -2.6150439 1.6734378 -7.6267595 5.5658903 -2.4179807 3.567375 6.5261784	Tetracenomycin D3 is a tetracenomycin that is 1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a member of tetracenequinones, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin D3(1-).
442615	-4.3392816 8.217469 1.3576488 -2.6104524 0.18167613 -23.127708 -3.419643 2.2291021 10.307009 4.160875 5.954191 -13.521541 -7.573016 18.81444 11.281465 -0.9035771 11.534428 -5.834121 -31.877918 12.897179 -7.881524 -17.478508 -6.1756496 -9.444113 -4.243732 2.160523 1.3777597 13.059127 -1.1241891 -5.291398 1.3509378 -2.3479698 8.9451275 11.556193 14.956813 3.1941187 -2.6064448 7.899033 3.614714 -3.1802635 -10.333207 1.9142878 -3.8001425 -6.8145533 0.5032175 -1.2876632 8.45537 0.5198716 2.7599173 24.802465 10.799011 -1.9723036 10.633506 4.1910014 9.350768 3.6955228 -11.978666 2.0218341 -5.8553934 -4.0153675 -0.48974067 -9.542518 -1.0581174 4.804483 -3.7338061 -2.3986862 5.0614886 8.226443 -3.3827627 -1.3965101 5.217516 0.56843406 -5.9610724 3.6493363 -2.0706728 -9.909337 -17.833712 21.055405 7.7642827 7.7568593 -4.24289 -11.449569 -3.6767015 0.7516379 3.934333 -1.7693007 6.958487 -1.28081 15.511863 -7.397485 -0.73008937 -8.372384 -1.5187579 0.2994921 2.0573678 -1.4476464 7.9856544 5.177237 -5.1705475 -2.938096 7.253011 -8.91916 -19.13571 -1.7948829 14.817387 4.6196985 -0.3419966 0.9825485 4.9365196 -2.4120693 -11.103643 4.029925 3.2336173 -2.5635817 19.540422 -12.913806 -3.924879 -0.25318173 11.857128 14.295591 12.484745 2.7454395 -15.843924 -6.40539 11.440741 -19.43935 15.482936 11.502881 -16.510712 8.410318 1.5140685 5.8530054 -15.944305 10.311082 28.473375 9.72825 3.0696871 -6.693121 15.165085 18.65667 -9.030477 -3.039716 2.3989882 9.310086 27.261705 -9.97359 -7.7202616 12.118875 -17.77387 1.4183316 16.954405 -0.6560288 -24.465446 5.8181777 -5.6288257 7.497098 21.081146 8.258011 11.524688 -12.231624 -15.860352 3.1243432 -5.9888024 -5.5333962 13.972997 -6.2361164 34.306286 9.950484 -8.511222 -6.4196863 3.8301096 11.526102 13.509137 -5.799676 -0.8549228 1.0508885 12.600198 8.967701 -4.9778504 5.7888737 -4.636986 -2.1877406 -17.802242 -4.232678 4.2183084 -6.8012075 -0.9172838 -3.5336514 2.6224535 0.9358938 9.887918 3.9557002 1.2433678 6.3909316 -8.852253 6.462663 4.561551 -1.9028479 -1.2175064 -0.9640403 4.0823736 -9.84879 6.23409 12.645808 2.493792 -2.594065 -3.232618 -2.4040318 5.7371197 7.975683 -0.06934144 6.1551414 -6.295137 -3.2384362 -1.3089474 7.226044 -1.9127808 7.455026 2.5574124 -10.420266 0.14339748 -12.120979 -4.680779 5.8080797 -8.188596 -10.875587 0.28300306 -3.544222 5.857773 -4.18669 7.505475 9.638516 5.5272155 2.7240958 -7.9573145 -0.6863502 6.146037 1.3323882 -9.588993 -8.374669 -3.0761309 -11.529365 -9.373399 -0.6061594 10.801868 1.2617595 3.4362974 -5.5849 -3.5151305 0.18566513 4.438858 9.914002 -1.1336737 6.7836924 2.7702203 5.824815 3.4438183 -19.51316 -4.448691 -3.1774237 -5.766851 -9.636948 -2.2701848 5.5978827 -7.677727 -2.041334 5.658972 4.1102624 7.801967 6.1689734 5.678555 -2.4882588 -0.8068637 11.944782 21.222769 10.791677 5.9106407 0.907447 8.164526 3.0596592 -9.595356 -9.137494 -4.6274734 5.537836 14.053005 -13.016499 -2.8070047 -4.652792 17.222973 6.3156514 1.6338401 -3.8813465 21.305737 -2.4567728 5.5909295 -15.582499 3.2209249 -6.4106 9.070407 6.603526	Lucenin-2 is a C-glycosyl compound that is luteolin substituted by beta-D-glucopyranosyl moieties at positions 6 and 8 respectively. It is a C-glycosyl compound and a tetrahydroxyflavone. It derives from a luteolin.
70679179	5.194826 9.946562 2.8697827 -13.060025 5.599562 -12.689545 -3.772419 9.556004 -9.119494 6.262185 13.43151 -16.344818 1.8578312 1.3233329 -1.1513354 -8.058803 -4.5443673 6.3631535 -21.879723 2.1893992 -12.722686 -11.362626 -3.4318948 -20.055836 -10.392366 13.4361 2.0705996 17.938871 -10.62344 -12.107268 1.9763875 -9.564398 -3.969916 10.921338 15.683686 12.894834 -7.1667547 23.868246 -6.10974 11.983946 -4.4863515 -14.330087 -4.1700788 -5.01729 -20.25788 1.270273 0.35587183 3.3373628 -0.94519997 8.938228 15.3740835 4.35213 12.039089 7.096684 12.055651 -12.912734 3.9472551 -0.37853768 -1.7981503 -9.474215 -2.1712968 -20.159277 7.638607 21.304224 7.2185335 3.2688546 3.0720682 -2.797196 5.4483423 -6.490936 -0.2804771 1.5914071 -11.595931 9.528419 -3.4678776 3.8700082 -8.671116 9.302003 3.7113676 7.3152485 -12.505799 -1.7972006 0.23057173 11.754509 2.9620817 -3.705195 8.894747 6.503604 23.74033 -7.785713 0.21640797 7.800188 10.163583 -4.0009837 -2.0700514 3.318458 4.382009 1.0399208 7.1068773 13.991984 11.059082 8.847247 -7.5691996 -2.70149 -14.674673 5.3819 -0.71396685 1.2696596 7.6255665 18.532885 -13.446877 3.0320861 -17.858227 -2.6499581 6.7856297 2.3998768 -4.7055287 7.826404 10.629767 17.098667 22.09028 6.2049565 -14.26662 2.1898186 7.6963153 -32.230892 18.507193 24.514765 -0.2667478 12.738961 21.617842 -11.137671 -10.203443 7.9224954 12.899736 -4.0478215 7.574262 3.3258722 26.562193 -0.71680534 -11.319049 1.7327988 1.9417412 10.198599 22.290089 -27.827053 -5.386368 20.430908 -16.457426 0.6092074 6.2023215 -1.3026211 -17.895782 6.25105 -8.047602 6.130068 7.9041343 19.803371 25.954199 -2.354718 -15.374713 7.9647374 -11.245968 -14.67581 15.008724 0.0025115246 11.509186 15.705532 -8.406696 11.747086 7.817377 22.00053 -0.9996897 1.5725029 -5.1729465 -3.467748 29.547318 12.1283455 -20.591326 -26.049849 2.8030362 3.9117444 -10.473861 -1.6305302 13.73068 8.256844 -5.9953237 2.2265778 9.067892 16.251816 9.040405 24.92434 -4.167124 -5.4103565 0.11888161 2.0220149 2.1253085 11.176311 6.9081793 2.1496837 -11.047974 -2.2027643 6.177482 5.764931 6.8035297 -9.278584 1.610944 -0.81759214 5.261626 2.7045403 -4.9998126 -3.4277294 4.885871 -13.426141 -3.6778896 2.032723 -9.748564 1.3011234 16.968576 -6.124023 -6.1501856 9.476258 -7.9885216 5.8314443 -29.696913 -0.09149322 -10.938905 0.5361221 -9.368922 14.23055 3.013996 6.5662093 -9.552126 -8.98185 6.15303 -2.2002883 18.21372 -1.2207594 -9.892289 -0.6707734 -1.975887 -2.5219407 7.47793 -7.4696226 10.337147 6.3829613 0.24756244 -3.9938042 -6.3020735 12.356415 8.967501 3.4407668 1.4729862 6.2424893 1.2001162 -4.9288387 10.133518 -11.440071 -10.496673 -5.837678 6.222859 -9.264603 -2.7233884 -8.733125 13.657088 1.4792678 4.699098 -8.56817 13.935333 -7.121544 -7.7024326 -5.843224 2.5565326 2.2406251 7.9521666 18.865862 -4.2817965 -7.021291 11.17942 -7.2789493 -6.828839 -2.0070379 -7.836545 0.68625164 17.440845 5.8025713 2.459551 -1.2323275 10.827969 7.8673024 16.220726 6.1076503 11.885123 -6.8750987 6.2614894 -14.382937 1.3961245 4.5784945 7.932775 8.892564	N-(2-hydroxyheptadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
24178773	5.906744 5.710981 -1.9408655 -2.352483 -5.2870755 -4.605049 -7.611443 -1.5004575 4.5894537 9.031797 10.333047 -7.5695167 -2.642545 16.122858 4.562581 -1.0448264 15.892281 -3.162744 -12.339545 5.875279 -2.4703388 -14.339948 -10.289456 1.4700956 -11.0838785 1.4173391 -0.16212031 17.411316 0.18375558 -8.256314 4.002337 0.82905567 -2.2489629 8.456982 13.877685 -0.83337563 -0.9340185 5.612523 -4.214476 -2.2657933 -6.432265 7.691562 15.657606 -5.177322 -2.4153137 -5.60549 1.4492717 -1.4074258 -0.6742231 7.3609138 8.632637 -8.507333 7.0506473 0.6188351 4.191407 9.715016 -3.038238 7.4617233 -2.6809406 -0.7986399 8.476075 -7.710666 -5.0690923 16.396317 -6.2453375 -3.4207864 4.330199 4.859976 4.2293396 -3.9558582 -7.5255904 1.9512911 -9.163116 -0.69455326 5.4310546 -4.799247 -5.0068398 14.578491 4.6922464 8.387389 -5.9128766 -1.8098357 -0.006174369 10.195194 3.1505792 -6.8309383 3.290346 -7.707527 15.064351 -5.3039055 2.807576 -0.58566916 -3.9131074 4.083832 -2.496149 5.262861 2.4402242 5.5153193 -4.806616 -5.416111 1.5004885 -13.299518 -8.447897 1.6732239 6.9021244 7.9970937 -6.764075 -14.680932 -4.4172487 9.858702 -9.46315 5.1593666 1.9511114 -1.8935359 10.274632 -6.7923985 0.6996969 -1.0166082 8.088227 9.813627 3.94297 4.531544 -3.772549 -3.2289257 11.486651 -17.160429 14.239582 2.5544734 -4.1615767 10.463876 2.6079423 2.3176663 -12.329898 6.2109776 12.827917 6.348757 4.0942907 3.7676826 11.443276 12.3609705 -6.7503414 -0.5803869 -0.4605578 5.143262 4.554124 -8.979435 -8.297146 7.342219 -6.990876 -1.3883864 -4.577701 -1.1078881 -10.405129 3.9028912 6.038205 -1.863429 6.927643 6.115199 10.590942 -7.170994 -9.246289 3.7506971 -6.4492126 -5.047744 -11.027088 0.92240536 13.80459 6.262823 -11.638121 -5.226781 4.1462836 9.355039 1.6771674 3.2387457 -4.9469256 -4.0503936 -1.6791697 10.071995 -2.1878889 2.1139436 -5.0508285 5.4058123 -10.020873 -0.9907718 4.8707757 -2.0096345 -7.869512 1.8548424 2.5855868 1.7133187 8.182363 5.328599 4.663025 -5.5711703 5.9478617 -0.0948683 8.493748 -2.664057 2.219329 5.923972 3.208143 0.70538557 5.362207 12.664639 3.7164636 5.3530397 6.5938826 0.31306618 4.897465 7.887239 0.8689506 -2.4610193 -7.465396 -9.922967 1.6296574 3.9317775 0.6463299 -3.01913 1.2183381 2.6373475 6.2027783 -7.2879734 -6.348641 0.32033986 0.043564364 -10.909627 -3.9898653 2.9140792 3.0869873 8.39783 -0.29628968 1.7425789 5.10146 -4.7057047 2.3667834 4.700376 5.749355 -1.1373086 -4.6356 -12.007306 -7.256675 0.5118739 -7.064455 1.6440017 -6.3251605 -2.9484067 -0.13381748 5.9473667 -5.686571 -8.110562 2.0759335 3.07676 -3.806288 0.058363065 1.1328453 10.826655 5.4107447 -7.1588693 2.8788908 -0.004164979 -10.365179 1.5558976 -7.1713805 -1.1548628 -6.092525 -5.3018737 2.1062648 0.1503864 6.6021357 -2.0164893 1.3605367 -4.4467635 -2.5093691 12.49729 8.511958 -1.5889188 -1.6671867 1.4219296 -1.3556873 -5.6189322 -14.655787 -4.245606 -0.6691966 3.581457 1.0894455 -7.923807 -12.269044 -0.7593188 11.84105 4.511823 6.1402807 -1.601022 17.182423 4.255713 -4.8726335 -16.831644 2.3085775 -4.736042 0.54696226 9.743789	12-epi-19-O-methylscalarin is a scalarane sesterterpenoid that is 12-epi-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid, an acetate ester, an organic heteropentacyclic compound and a gamma-lactone. It derives from a 12-epi-scalarin.
5460801	0.648774 2.5165823 2.1228468 -3.1477604 -2.6993115 -6.0260444 -0.9798299 1.6870936 -1.522702 1.5439544 3.2404888 -3.4444592 -0.62204164 -1.5503244 -1.9799567 -2.055182 -2.6837573 -0.24144372 -3.2497828 1.4815335 -5.8583775 -4.5738072 -2.6679604 -3.815116 -1.0347393 2.4900038 2.1078436 1.8796972 -0.5994796 -4.137943 -1.2811111 -5.455757 -0.7894255 2.728676 2.7102804 1.5648706 -0.6919182 3.0483677 -0.45511743 5.389457 -3.0584493 -2.5440798 -0.13516141 0.047214504 -2.5939782 1.8542237 0.4350192 0.8671851 -2.5094662 2.420073 5.422562 0.5468184 2.3550727 2.5459328 2.537969 -0.07316902 2.8777256 -0.200632 -1.8844038 -0.17736189 0.9768112 -1.984114 1.2874919 1.6081291 -1.7456912 1.0922691 2.7767465 -0.027378805 0.9273567 -0.6966685 1.5535663 2.9288025 -3.048095 -1.3561802 -3.598168 -0.4057403 -2.3684237 -0.70497 -0.6204475 2.6087077 -2.411772 -3.9859388 -0.9676335 1.4306002 1.8442788 -3.2599177 0.37360418 3.96555 -0.009846598 2.3802688 -0.86899763 0.2793183 -1.3674111 1.2210817 -2.128881 2.892262 0.3671315 -0.097655796 -2.1724887 -1.0315766 2.2558618 -0.40531576 -2.3897297 -3.1126614 -1.6485572 -2.2142744 -1.4436431 -0.38966748 -0.40441763 1.1060139 -1.5171508 -2.5414968 -2.7256887 0.84988403 3.0928102 -0.6051892 1.1650187 0.15326628 2.6139967 1.2826449 3.413943 -0.95362866 -3.1793075 -1.4300357 -0.24194497 -1.9450608 3.8071404 5.1037493 -0.58100504 -0.58316225 3.2025065 0.27025807 -2.8369482 1.2431712 2.128048 0.01090496 0.34290832 -1.2156976 6.4755945 -1.1989107 -0.79831994 -1.0902689 0.6869236 4.0804415 4.543712 -3.4618583 1.3404142 2.2229683 0.45851302 0.70959485 -0.1886009 1.3490524 -4.9423695 -1.3459425 1.5920894 0.4434048 4.0361857 1.5977571 2.2933 0.13144293 -4.267817 1.6794474 -0.15803248 -3.5014875 0.6730803 -4.4296613 3.4619071 0.79602516 -2.6686268 2.7820404 -0.5004653 3.1973872 1.2197559 -0.40570155 0.17650607 -0.4027872 4.3184757 3.427657 -0.5056893 -5.5613427 2.85916 -0.08031915 -3.009752 1.3559613 1.0324179 -1.2605953 -2.4137118 1.3974003 2.6754498 3.3328736 4.0770597 5.4999533 0.06332554 -0.68770695 -3.2700522 1.5221817 1.4122756 1.6360489 0.41954845 -1.4037161 -3.5465662 0.75962615 1.7824234 2.6390774 0.360741 -0.6506573 1.5680219 0.9008963 2.1309416 2.1794634 0.5714194 -1.1651368 -0.31840813 0.55449635 1.4038584 0.11643176 -3.4364207 -1.5448875 1.8283393 0.24409108 0.46609566 1.4912101 -1.1369827 1.9182088 -4.808116 -0.8673823 -0.5520526 0.56587744 -3.7718704 2.256731 -0.27862558 2.4749906 -2.4795735 -0.6356471 3.5548859 -1.6189185 2.904368 -1.0572456 -0.65097797 0.49450096 2.5012145 0.3081493 -0.8494484 -1.6464905 3.093231 -1.8042706 -1.9017566 2.0245285 -2.8924747 0.77211845 4.223461 2.0291348 -0.6648147 3.0300162 -0.86198807 -0.098553084 2.779784 -3.0962477 1.2239429 -0.1485968 2.3589969 -2.3108969 1.5114493 -1.0504212 0.13904272 2.3193033 1.1313738 0.06503384 4.40676 -1.6314318 -0.5675072 0.93350935 1.9829047 3.150638 4.23972 0.41304165 1.7352933 -1.4645971 -2.7292929 -1.4443872 -1.6164296 0.10320863 -1.7785879 -0.681342 4.3227057 -0.11694923 -0.25412893 0.3273469 2.1367738 -0.63779247 6.4352417 0.77247065 2.8044124 -4.3047056 -1.3329648 -4.110517 -2.097933 0.18684608 4.052081 1.4806659	3-hydroxy-L-glutamate(1-) is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a 3-hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(2-).
3587356	0.28795838 0.7745086 -0.10513719 -1.9026583 -1.5743924 -2.585862 -0.22813144 0.45692748 -0.925809 0.64515483 0.8806101 -2.6320205 -0.43755528 0.16493914 -1.0178924 -1.1745993 -0.5314154 -1.3804654 -2.102338 0.87536067 -3.009273 -1.9576252 -0.96063155 -2.0188856 -0.8332767 -0.23653227 0.9010578 2.9149275 -0.6118321 -2.1435275 -0.2962163 -2.5252988 -1.3575267 1.9742072 2.1588993 1.1126004 -0.6036232 1.5517268 -1.0353134 2.5175517 -0.73384476 -0.5142504 -0.00019037351 -0.5458933 -2.6217022 -0.16577533 0.68715334 -0.027941167 0.23802589 1.5363246 2.2461464 0.41997367 1.3168831 1.5872294 0.60102874 -0.13412356 1.6376562 -0.84392107 -0.9645543 -1.2427686 0.09006074 -2.0749872 1.2588707 2.0341816 -0.94941664 0.61180294 2.130012 0.8646101 0.5007699 -0.91406536 0.32813993 2.1006758 -3.0573237 -1.1082853 -1.7555032 -0.8833671 -1.5447373 0.53198624 0.39504078 1.7403535 -1.010993 -0.6599747 -1.4844881 1.3710198 1.0871878 -1.55143 -0.39926225 0.9835389 1.5261966 -0.29083192 -1.3827827 0.7558149 -0.7415311 0.49297255 -1.1700511 1.8847295 -0.04696867 0.8620039 -0.80661786 0.0029554814 0.8608422 -0.8547331 -0.7444509 -0.8374709 -1.2339551 -0.36588982 -1.2755393 -0.49099898 -0.50798553 1.09981 -1.3592459 -1.3764132 -2.5365548 -0.003168583 0.09404604 -0.17444682 1.3183306 0.7560369 0.4281446 1.4501135 1.6103523 0.025177695 -0.6034283 0.015631944 -0.70244956 -1.9857392 2.347697 2.7437227 -0.01747179 -0.0016542813 3.110998 -1.1855037 -2.2736425 0.8531628 0.40031582 -0.32286796 -0.030726649 0.3783151 4.1501093 0.30888647 -1.4156884 -0.56690395 -1.4159122 1.6887548 2.076808 -3.1711617 -0.20554997 1.1211952 -0.5081709 -0.01729276 -0.6133606 -0.6424896 -3.1140723 0.57865906 0.41712424 -0.99389017 0.902562 1.0923126 1.5971845 -0.62184846 -2.2536786 0.845212 -0.2867205 -2.3970978 -0.09470688 -2.0124173 1.6906875 1.1605288 -1.2969447 0.412975 -0.5356961 2.1530902 0.5006602 1.251185 -0.48512107 -1.1645265 1.4095285 2.2688122 -1.4331064 -3.4160445 1.8268067 0.05982823 -0.80719084 0.80883574 1.0361447 0.038649313 -1.7961885 1.9344915 0.6066996 2.8164933 2.2993827 2.9442835 0.063318 -0.6445012 -0.9701042 -0.41001213 1.3338084 1.3683304 0.6045839 -0.43353957 -1.4474099 0.030370487 0.7079158 2.5379844 -0.74387366 -0.22753409 1.4677583 0.34541696 1.2738482 1.0877008 0.03863757 -1.3272281 -0.892136 -0.33937356 0.36094725 -0.46013618 -1.3774381 -0.88044286 0.41533297 0.53638035 -0.42797065 0.29799733 -1.1415312 1.0968621 -3.0190358 -0.02035892 0.20449796 1.0414212 -2.2961843 0.724598 0.741094 1.2990506 -1.7400303 -1.1069629 2.107797 -0.19207406 1.5125175 -0.7919775 -0.28808993 -0.22496259 -0.14907205 1.3940648 0.6083741 -0.54559803 1.628469 -0.34769702 -0.35386285 1.0457605 -1.4728488 -0.76898867 2.1420443 0.68096054 -0.8875878 0.71743673 -0.55142885 -0.31612366 1.4284868 -0.11084595 0.00024478137 0.18639922 1.3098214 -1.0779612 -0.057487845 0.041981705 0.33626205 1.8829966 0.09401448 -0.16427459 1.2349012 -0.5332783 -0.2307787 -0.875951 1.2661192 1.9573345 1.6440347 -0.19823617 1.6479774 0.31539792 -0.95638764 -1.18028 -2.333104 0.63987285 -0.73831135 0.19253466 2.0559106 0.15390295 0.14615376 -0.18011747 0.7780626 -0.3523909 3.7041934 1.0502774 1.6476187 -2.6688988 -1.2362484 -3.1055903 -1.2806714 0.17267565 0.934803 1.028496	Isovalerate is a branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has a role as a mammalian metabolite and a plant metabolite. It is a short-chain fatty acid anion, a branched-chain saturated fatty acid anion and a 3-methyl fatty acid anion. It is a conjugate base of an isovaleric acid.
73416455	1.6366359 2.2471285 0.41843215 -6.0053096 0.9067022 -4.183575 -1.0610919 4.8910217 -4.680851 2.4079974 3.8632786 -8.600743 0.85921395 -2.6985006 -1.8442525 -3.1538544 -2.1339808 3.3285894 -6.8057036 -0.26224226 -5.392478 -3.6144993 -0.075599104 -10.858565 -1.984586 5.627935 0.40106675 6.3710113 -4.8879066 -4.2714376 1.0237969 -3.9934907 -0.54938626 5.5624084 5.252927 5.11919 -4.66719 10.54424 -2.1148813 6.6427617 -2.21566 -6.597573 -0.39380184 -1.8193372 -8.216211 -0.56999093 -1.9674692 2.7588074 -0.26553917 6.0799627 5.5567813 2.7795415 3.5991466 4.746515 3.7357783 -5.3348317 1.408411 -0.9697369 1.1010492 -2.4857557 -2.1995094 -9.455465 1.4777075 10.8962345 4.081993 1.5213915 -0.026511982 -0.49879718 2.0407212 -0.9212921 -0.33789104 -1.0558525 -4.1531467 3.9767134 -1.9880339 -0.41988045 -0.8850991 4.6825185 0.46411467 1.5452796 -5.785684 -0.9258771 0.15610056 6.299879 2.0727315 -1.8671365 1.976391 2.1906946 9.913259 -3.982112 1.9480084 5.004055 3.658972 -0.5459 0.6024867 0.1338338 0.5906574 0.01561599 3.0901418 5.824117 3.9814112 3.497354 -4.0449657 -0.47958577 -6.692135 4.1876163 0.23823962 1.7646133 1.5897506 7.0923214 -3.4372296 3.6831937 -6.212631 -1.2693968 0.6327679 -1.479427 -0.019878658 3.9986234 4.9883175 8.074933 8.156968 3.6816747 -5.76538 -0.61976874 2.0581427 -10.203807 6.3200974 8.370507 0.6090388 3.180214 9.999725 -5.044642 -4.0807614 3.548485 5.2875214 -1.722072 3.452188 3.078756 11.418982 -1.360493 -5.8910384 1.4250381 -0.22459006 3.8778272 8.644232 -12.134615 -4.7836485 7.708681 -5.697449 1.4744525 1.5904839 -1.0841087 -5.854731 3.0969727 -3.5098107 2.063346 5.1767273 7.7072296 10.470337 -0.01183987 -7.268445 1.6951386 -4.035023 -6.483116 4.6556664 0.211814 5.449573 7.6919484 -3.9881585 4.836682 2.5113866 7.618437 -1.1607137 1.5219202 -2.6778924 -1.4505142 10.975067 5.169967 -10.898857 -11.640889 1.9216367 0.6620189 -4.330295 1.6073625 6.3221374 4.173068 -2.2775848 0.5680664 4.527724 7.8679457 2.3927884 10.2087 -2.2546427 -1.3009235 -0.6819513 0.4791146 1.0100623 5.5607147 4.186424 1.1333243 -6.000953 -0.42012405 2.5375645 3.6073167 0.22418088 -6.441829 1.8629832 0.18082742 0.7504126 1.3616722 -3.1340055 -1.2086871 3.588044 -6.936413 0.8811788 -0.63868564 -6.1854715 -1.4137058 6.9953914 -2.9728804 -3.385671 4.5015497 -4.8579884 3.7687645 -14.70103 1.8120917 -4.7589808 0.9514068 -5.9657884 6.559716 0.21020882 2.2119017 -5.1395645 -3.607028 1.1516758 0.4661823 8.156096 0.3257605 -3.1079977 0.96668446 -1.7860335 -1.9382551 2.862779 -1.1504253 2.1356592 1.8813622 1.8592818 -2.6193805 -4.2185173 4.340787 5.042959 -0.6687405 -1.4976097 2.2362986 0.36716676 -2.1546881 4.3907704 -5.5026255 -4.952824 -2.3592086 0.93924946 -4.3496065 -0.9814441 -3.2110672 4.1107993 0.6679064 1.3367474 -5.357377 5.816386 -2.5576684 -3.6728036 -4.349019 1.2075458 2.7580557 0.98563576 6.946185 -3.0271778 -2.8598833 5.072377 -4.173831 -5.4797215 -0.8735301 -1.7695167 -1.3496586 7.0412545 2.7753787 1.1819956 -0.5487303 4.922113 4.395262 7.512832 1.6884303 4.674886 -1.3006514 1.1506288 -7.2289925 4.023822 -1.0610195 3.4869123 4.5578723	(2S)-2-methylheptadecanoic acid is a methyl-branched fatty acid that is heptadecanoic (margaric) acid bearing a methyl substituent at position 2 (the S-enantiomer). It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid. It is a conjugate acid of a (2S)-2-methylheptadecanoate.
11546620	1.800317 9.477634 -1.9464183 -7.3425612 1.5944867 -8.457917 -11.830799 4.5246353 -8.632371 3.8043318 9.276915 -8.312911 0.7364955 5.8864055 0.7414522 -4.325462 5.4785147 2.7982914 -10.280032 7.3387547 -7.4826875 -1.3012516 -5.8314347 -11.904259 -1.9817119 -0.4401249 1.8171169 11.082346 -5.53072 -7.1411457 1.8745215 -2.4096656 1.7775483 7.715013 3.485342 5.376048 3.7290258 5.696578 -0.85057545 1.2488606 -5.0650644 -0.07818505 3.4511669 -2.3809063 -5.9743342 -3.4855225 9.692285 -5.2777886 -3.928472 3.3982668 10.744905 2.490482 3.6267715 4.693053 -3.0683894 -0.8963431 0.40495992 -1.9646727 -5.268449 -1.6486076 1.002611 -4.4145045 1.2767521 6.4635873 -2.6898103 4.7760987 1.5666249 -0.606914 -1.1274698 3.1202652 -0.39270973 3.7897997 -4.098298 0.48522893 -4.8134866 0.26731133 -4.346414 7.1597676 8.130946 10.295093 -3.4833143 -6.893545 -0.22173922 6.7909007 0.87218225 -6.9111295 2.2242143 -0.09344891 12.683279 -2.8197932 -2.8674397 -8.400122 -3.9012122 2.6311111 -1.5674858 3.198956 -1.5496789 -1.9360799 -9.622918 3.9290247 0.37248313 -3.7116714 -7.253748 -5.3322554 4.6696935 1.2522594 -1.8945944 -3.746667 0.009512641 6.956356 -5.371739 -6.023839 -6.4451528 -2.4213502 10.506887 -6.0411224 1.9894804 5.649666 2.635412 8.961544 1.3553871 -2.8659647 -5.861672 0.27338573 10.533359 -9.4476385 11.110258 11.105897 0.74923676 3.8211818 7.1095805 0.8071656 -12.33886 7.0351005 8.769459 0.50502706 -3.0434213 -5.7684245 5.9676347 4.1220026 -1.308006 -1.6564894 5.4432874 6.1753407 10.38901 -8.734195 -4.7581167 7.4065986 -9.631024 0.32745194 7.8725996 -5.7281847 -7.1277456 3.2044954 -1.3460665 -1.3152473 2.2833276 2.5986378 4.676531 -6.83667 -4.376819 -2.5872998 -6.74381 -4.6625643 5.1987896 -6.7020726 15.487534 5.6961155 -3.2320328 -4.2050242 -4.2432566 0.4352422 8.441771 -3.4763904 2.271563 -4.628215 7.9332037 3.3021007 -12.731818 -5.0434136 9.500689 -0.39725915 -5.4683867 2.2247684 6.4831553 3.2744882 -5.778533 2.5930905 -0.19503427 3.6459868 13.705307 -2.51135 0.1459612 -4.286541 -5.991913 -1.5517863 4.1229286 1.627855 2.8934875 -1.3983194 1.6496978 -8.223067 1.450433 3.7107475 1.9306835 2.274085 4.3738785 -0.20602375 7.2689195 5.095039 1.3450278 6.387823 2.7234614 1.483374 7.913905 3.8945491 -4.9241104 0.42103687 -0.88865 -1.2694728 5.890268 -7.692675 -8.966904 -5.3606524 -8.051516 2.2163594 5.042804 -2.1961148 -2.1662385 1.3718393 -1.9224957 7.4065385 -1.5700454 -1.8599128 0.9735592 2.708687 -3.0524158 2.5062926 -0.20975494 -0.59905577 4.043504 -6.948055 -4.7518806 -0.84125745 -1.5858884 -4.763993 3.9396975 0.07912147 -9.922758 5.2434916 7.7103176 7.1558247 9.042907 1.3240584 -7.2384562 0.66803914 7.72184 -5.7244234 1.1929946 -9.185677 -1.9091281 -4.2484283 -7.2196274 3.793377 -5.7842236 -2.0535753 -0.95469266 3.3521152 5.8845425 2.9293127 0.93997115 -1.1892748 0.3322292 9.545461 16.31658 -7.092067 0.4559724 6.92229 -4.974318 0.03030515 -11.56441 -7.101157 -6.2803555 8.960683 5.6631155 -2.4485724 2.5925646 -1.4138545 5.4052773 -2.1728039 7.071889 0.22748595 12.0163765 -5.3756495 0.8788601 -10.752957 -0.013809562 1.2828124 2.5618677 6.401265	CHIR-090 is an L-threonine derivative obtained by formal condensation of the carboxy group of 4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzoic acid with the amino group of N-hydroxy-L-threoninamide. It has a role as an antimicrobial agent, a lipopolysaccharide biosynthesis inhibitor and an EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor. It is an acetylenic compound, a member of morpholines, a member of benzamides, a L-threonine derivative and a hydroxamic acid.
20603332	6.9792542 8.268325 -0.14692208 -8.743872 -4.5500393 -4.6947894 -9.367774 6.451536 -6.1168413 3.4384823 5.989765 -7.927527 -5.0151567 5.9157677 -5.3184385 -3.1996582 6.1060987 1.348712 -3.0228364 5.2855234 -9.330935 1.1205748 -13.725154 -12.707292 -0.3735718 1.6907008 3.9099605 12.350724 -6.3950453 -5.7798777 -1.9463614 -3.8543198 -2.2770314 7.1865797 3.0814247 1.3835982 3.542474 7.4216185 -4.792096 3.765139 -9.11157 -6.5669546 6.5403 2.1964183 -5.3542004 4.8287992 4.4616566 -7.719881 -2.0384138 -1.6647354 7.2509575 1.4306601 3.304409 1.2378969 -2.349765 1.8439794 2.3073456 -1.2940357 -5.0645847 -2.2420845 6.333616 -6.8441596 -1.1362997 8.198739 -1.6451076 1.6298164 0.38657862 -3.1356053 2.7301095 0.7340561 2.6173549 1.2768394 -5.290356 -4.035503 -4.4931145 -1.8408536 2.5787027 8.452264 5.8862996 6.939118 -7.289557 -10.985335 -0.894366 4.8739624 5.4898677 -8.830569 1.257834 8.1926985 10.194933 -4.745279 -4.2170725 -0.17937537 -4.1374035 0.8223731 -9.120048 8.773241 -7.5021563 -1.0901678 -4.8916893 3.9210415 2.8302088 -7.2885036 -8.303501 -4.903361 -4.7021146 1.1220894 -3.0452626 -2.5791855 -1.7562182 5.8046594 -1.4904505 -2.605521 -5.3607893 1.0894245 11.232418 -5.091141 -2.0689921 1.3102698 4.9130306 6.063078 2.6563072 -1.7981635 -6.0993505 3.4121132 1.2168889 -7.7992396 8.8367605 11.164145 2.5151613 3.675677 5.5112615 -2.6027043 -14.959247 8.053178 8.180418 1.2265446 2.9863634 1.279466 11.205289 0.6662267 -3.3016195 -0.59998584 4.0514956 6.720812 7.327724 -5.73453 -4.9797277 10.854911 -1.5737742 2.4328885 1.9894413 -1.371669 -3.4962242 -3.2025607 -1.8294812 0.68834734 4.4439135 5.5209274 7.6018 -0.051716194 -10.093311 -1.4741132 -11.842661 -7.828612 -3.47195 -12.23932 12.879382 4.4386806 -2.42068 2.6642766 -3.0733461 -1.6523277 6.2750607 -1.553127 1.2285423 0.7833578 3.5237536 6.911126 -5.9192185 -3.3067226 8.091307 1.2718669 -4.3867936 3.958655 4.8871684 -0.28895187 -0.22380677 5.860356 -0.6316383 7.715922 11.973959 2.670547 4.062685 -1.0273129 -8.719463 2.0467632 -0.091102585 1.4904548 1.8403726 -0.118495174 0.66935587 -1.1697832 1.041289 3.9811146 2.2954302 3.314897 6.847167 -1.3097459 0.9022267 6.9718113 4.01408 -3.3655934 -0.32861775 1.5247078 7.415844 -4.4769974 -0.8331834 -9.700438 -2.632037 3.8636801 6.261414 -3.9447038 -6.1164684 -3.3750272 -9.762012 -4.3414626 0.050756767 -1.8130873 -5.1256347 1.3789967 -1.6848176 -2.5412207 -1.273829 -1.6585133 6.297207 1.3433535 3.4892254 0.67963624 0.32028607 -1.0790033 4.403833 -5.7842636 -9.055672 -2.212283 -0.38688785 -4.1951694 -0.048788674 6.2645526 -7.081804 0.99334896 15.582167 5.1868896 5.988113 0.99596155 -5.116161 1.442898 6.7589364 -4.875416 -0.87215793 -9.011348 2.3676102 -3.9260743 -1.118006 3.7748847 -2.5407133 1.3444521 -3.2678754 -3.2507555 6.292045 1.6855339 -4.3150315 2.7333727 3.1249106 6.925506 12.224852 -3.6227207 -3.527078 -4.8586264 -13.407244 -3.3819177 -9.6172285 0.194655 -5.2370596 -2.72529 5.4458904 -2.4012353 1.6984034 -1.5614973 1.7514292 -3.2776544 8.401223 -2.6506908 11.89266 -6.7407413 -0.626786 -10.514792 -2.3524973 -0.0414256 4.1927133 3.6517646	HP-DO3A(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid (HP-DO3A). It is a conjugate base of a H3HP-DO3A.
5460972	0.1799778 0.76955044 -0.120447785 -0.8636469 -1.9118412 -1.8446788 1.0373839 1.3731322 -0.8687449 0.9718144 2.067025 -2.4989195 0.5488482 -1.6052424 -1.4193821 -2.0771286 -2.1711638 -0.8075305 -2.3644743 1.6407597 -3.4144773 -2.229259 -2.288843 -1.7490041 -1.2049987 1.5068059 -0.15699445 -0.46391955 -0.07313718 -3.028193 -0.7034189 -1.9429743 0.7785667 1.5333636 1.6953545 0.108408324 -0.45004386 1.0246198 1.254503 2.766497 -1.1915381 -0.6717918 -0.52639055 -0.17835224 -1.8483335 1.3002743 -0.10376932 0.20641251 -2.1589274 0.30498028 2.883447 -0.16964127 0.09815871 1.4424195 1.7970382 0.36027163 0.86800987 -1.0031772 -0.7256894 -0.24624927 -0.08343815 -0.5262101 1.4170178 1.7252487 -1.5677274 2.0433905 1.2858696 0.7850744 -0.18276632 0.110316575 0.49555576 1.8168175 -2.9602113 -1.2484137 -2.0927541 -0.026075013 -0.99026734 -0.11835619 -0.20421687 1.8740352 -1.5560784 -1.7838922 -0.3580963 1.256185 1.0343301 -1.084768 0.2556767 1.8909099 0.31914255 0.55819046 -0.5544943 0.2277298 -0.72560143 0.60963655 -1.5169717 1.1360168 1.5469669 -1.2838159 -0.9076472 0.2526629 1.8735888 0.28693283 -0.808252 -0.7852038 -0.8839105 -1.5524124 1.0967454 -0.12923905 -0.76702464 0.8370411 -0.4580404 -0.6153769 -1.8052692 0.25343114 0.45026156 0.61717343 1.7102922 -0.3965639 1.4544907 1.1769941 0.67893827 -1.0697298 -2.4550016 -0.52628326 0.0007386366 -1.1062981 2.133992 2.4752047 0.5913204 -0.19852403 3.3078904 -0.78428674 -1.8064237 1.1892741 1.7122867 -0.07078715 0.5396125 -0.5831813 3.3119044 -0.80060625 0.17573527 0.7392512 0.7382698 1.8810521 3.2041967 -1.7309479 -1.0899165 2.3415594 -0.21042034 0.45459983 0.74108756 0.14411539 -2.4762964 -0.2513555 -0.25558057 0.6798813 2.6375947 0.92328227 0.5748141 -0.7809294 -1.2627612 0.17951882 -0.90669686 -1.0521934 0.7473023 -3.4107404 2.9824913 1.630251 -1.4412544 1.0333362 -0.2637333 0.70348614 0.37845823 0.013493158 0.7148716 -0.7053469 3.2789772 1.0280268 -0.4243326 -2.8065894 1.6934453 -0.11538852 -1.5344057 -0.12733318 0.9160813 0.26713398 -1.7806969 0.47758028 1.316087 0.74626464 2.3845954 3.0513966 0.72053194 -1.0733335 -1.2345554 1.1407498 1.0049568 1.0091252 0.5372305 -1.0214814 -2.0815213 -0.9415829 1.3784797 1.2679154 0.39449447 -0.7586406 1.2248518 -0.3067925 0.68657386 1.1348616 -0.08454046 0.5706788 0.75177306 0.5692567 2.1484008 0.9234705 -1.9649739 0.49487653 1.2593901 1.4095247 0.37046212 -0.4700597 -1.0675482 0.98537 -4.248064 -0.38081446 -1.1848143 -0.9809511 -1.9073193 1.312122 0.07615973 2.7237554 -1.4008213 -0.9067617 1.1408212 0.07413605 1.4764243 -0.45536333 0.35934514 -0.03350687 1.9026265 -0.87447983 -0.6044398 -0.32357115 -0.12234545 -1.6130235 0.095839925 0.14699525 -1.6009556 0.10527219 1.8767632 0.9697355 0.6257301 2.086053 -0.48770335 1.1471347 1.7132939 -2.724447 0.5874382 -0.3359109 0.18956754 -1.0091916 -0.2096937 -0.09708361 0.74076015 0.15436336 1.2802982 0.24661851 2.7595272 -0.9935051 -1.7372925 0.94492173 2.1891358 1.544395 1.8478553 -0.92559206 1.2748333 0.16633438 -0.6134679 -1.5323002 -0.8020187 -1.5555818 -1.6043339 -0.20107497 3.0310254 -1.1413052 0.05011217 0.8069943 0.6327573 -0.09235313 3.7020836 -0.4108356 1.3028995 -1.8250033 0.25918254 -1.5451822 0.029325336 0.81617683 1.7214042 0.4775197	L-cysteinate(2-) is the L-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a L-cysteinate(1-). It is an enantiomer of a D-cysteinate(2-).
14464358	6.6370106 7.0288835 -0.76288265 -2.8156266 -6.6284423 -6.5636287 -2.649874 -1.8502189 1.2521211 6.303904 5.1830564 -4.9520173 -1.7184427 6.2193384 -0.1765921 1.3219206 14.4096365 -1.6246185 -7.4633 6.796426 -3.064313 -9.409384 -8.837917 -1.6386908 -6.103899 0.46750653 1.0001729 10.749776 -0.6369376 -3.4556773 1.6305305 0.65174055 -0.2843821 7.747675 9.504784 -1.1132622 -1.3314459 5.788648 -1.3273988 2.2838707 -8.438651 4.895483 13.2120695 -2.2125075 -2.5848522 -1.6659417 0.17445567 -0.64059544 -6.2557526 2.300446 8.424193 -2.8916435 1.3381023 3.5525086 2.5674965 10.645538 -0.59826213 8.863784 -0.58806807 -0.65898985 7.848201 -6.8339114 -3.5400498 13.451916 -5.019035 -0.5734095 4.0847335 2.9095306 4.200373 -2.101476 -1.6748139 2.7259436 -8.111222 -3.2594042 2.733631 -4.7431235 -1.5295784 9.469359 3.935253 6.4203086 -5.7767196 -4.649856 -2.0602424 8.8319 4.733072 -7.4470973 0.32191065 -1.9324439 9.087654 -1.9112196 3.3044293 -0.19489002 -5.807759 5.721993 -4.522715 4.2297645 0.628341 -0.40522772 -7.161504 -2.696162 5.5615926 -8.493619 -8.427265 -0.39418402 3.9488387 4.8155 -7.4987106 -6.846467 -4.1798596 8.784226 -4.293623 3.9599319 4.0798116 0.45360592 7.5970607 -6.6764727 -0.36114144 -0.98288715 7.1738143 6.2338057 -0.14893524 3.1384957 -4.899131 -4.032269 7.963951 -7.825251 8.464065 3.487075 -2.7152054 6.346639 -0.69195914 2.6945927 -12.905283 3.961627 12.544885 3.488515 3.4828796 2.933846 13.247766 6.3353434 -3.4675455 -1.4131484 2.025004 4.9180746 3.8013525 -8.614983 -7.960756 7.4511023 -2.9277804 1.10122 -5.481667 1.1601622 -5.6443 2.6209044 6.391717 0.4383049 7.4614277 5.2275333 6.2217646 -3.1537313 -7.6844025 0.3025006 -4.5622234 -1.8808718 -10.527109 -3.3650234 13.9765835 3.633739 -5.98978 -4.158661 -1.3101125 3.7333605 3.984235 -1.3003757 -2.3293474 -2.3160844 3.3641293 6.973691 -2.7344105 2.7601457 -2.2517872 1.6253132 -7.9385605 2.003007 5.4527855 0.33383945 -5.656185 0.32068813 3.5310845 0.9296355 10.284623 5.2604604 6.1999373 -5.7288256 -0.09805721 2.1153045 9.446467 -0.3416883 3.657519 2.1667352 -0.49391925 2.4787164 4.356696 9.7470045 1.8132637 1.1955006 6.481447 0.043671966 3.6544778 7.416153 2.072277 -0.5617453 -4.6552196 -6.2601824 7.310996 1.2839983 -2.6602116 -7.4819055 4.1951084 4.642103 4.20198 -1.2210795 -5.8914795 1.6340605 -3.914591 -6.993175 -3.9566011 3.3727064 -1.125857 6.8050776 -0.7241134 1.2855041 1.6517698 -2.936731 1.6775202 5.8209596 2.5843852 0.44510055 -4.3207107 -9.05005 -2.2960951 -1.188999 -6.452303 2.2067893 -5.623996 -5.9328947 -0.21989796 4.371295 -4.4476323 -4.8294554 5.0278745 1.8762925 -3.507003 2.7016442 1.5564442 8.331285 6.220393 -6.1625705 2.1783557 -1.2538407 -8.062382 -1.5678322 -3.468946 -1.5011123 -5.799814 -5.2106876 4.1560564 -1.4199891 6.031357 -3.7485106 -1.5965704 2.4423501 -1.2450575 10.13853 5.079303 -0.60048294 -4.2492094 0.80352694 -4.5005054 -4.0686216 -10.683666 -3.478483 -1.0482001 -1.0229604 -1.1219693 -6.606156 -8.144941 -1.4443893 7.1010704 1.3437412 7.6114955 -5.9759035 12.589323 4.0065227 -3.6186597 -12.668547 1.6398846 -6.158189 4.5949163 8.217206	Gibberellin A25 is a C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid. It is a C20-gibberellin and a tricarboxylic acid. It derives from a gibberellin A12. It is a conjugate acid of a gibberellin A25(2-).
9960512	-3.5790715 8.8880005 2.1184773 -2.4224286 2.1982577 -25.2293 -3.5780265 3.0946724 10.004791 3.2464118 5.9527273 -13.0448265 -8.163973 18.101763 11.270947 -2.3118973 9.48209 -6.5490775 -31.61014 14.093864 -8.402428 -18.133928 -8.479685 -10.421357 -5.528873 1.4572397 0.20527142 11.135465 -1.2204942 -6.5842466 0.5351125 -1.2305976 7.576701 9.746639 15.059542 3.7984824 -2.7439249 9.613664 3.4075143 -2.2303903 -10.712377 4.2135024 -2.235728 -5.520337 0.16070732 -1.1058446 7.6558137 1.2478436 1.5655615 23.992073 11.247133 -1.5769538 9.393187 4.3286643 9.912507 2.7245255 -9.178874 2.011324 -5.5554156 -2.1204119 -0.44310877 -8.185146 -1.624639 4.573677 -5.0969024 -0.8199098 3.073901 5.1437635 -3.5365202 -2.120853 4.3346806 2.6361136 -6.8161917 5.567521 -1.6686059 -9.468264 -18.89714 20.643244 6.0998845 8.690324 -4.836219 -11.002959 -3.2770803 1.3559002 4.340403 -1.7460074 7.6931753 -0.23309733 15.087023 -7.99728 -1.8487501 -8.997478 -1.1140648 1.3020463 1.4917572 -3.9216406 8.538126 2.9818106 -5.758391 -1.9706192 6.122925 -7.683258 -18.048927 -2.3725278 13.805825 5.809863 0.21225226 -2.3118021 4.6775427 0.9849814 -10.344766 3.2899961 1.495895 -2.7024157 19.69907 -12.4172325 -2.373378 1.3204522 11.82255 13.747602 12.1610565 2.7470834 -15.677334 -6.346031 12.167209 -22.060415 15.902919 12.073 -15.199792 8.004638 2.4420545 4.6590242 -15.814834 11.486899 28.149563 9.807743 3.2534502 -7.089836 14.091095 18.186874 -9.299985 -1.760425 1.4485397 8.868636 29.006184 -11.122868 -7.5153494 12.895922 -15.889392 2.2525089 17.758373 -0.94009304 -21.380398 5.1553392 -5.8268356 8.672083 19.71301 8.382265 14.695306 -12.319184 -15.792173 1.5243754 -7.8588114 -4.780004 14.696191 -4.528624 34.131165 9.824264 -8.317571 -4.6061783 6.7171483 10.83489 13.419597 -5.562452 -0.3142649 0.48795867 14.027653 8.394206 -6.38078 3.3560076 -4.2299833 -0.36111188 -17.371443 -3.509586 5.149635 -4.9405403 -2.3615744 -4.011562 0.6366606 -0.3159695 11.952452 2.7396412 2.066965 6.103794 -6.8683896 5.2737107 4.821647 -0.6133269 -1.3163736 -1.4890449 2.0732243 -10.381183 6.5668507 12.644711 3.571817 -1.8017483 -4.490772 -2.1393669 4.198012 8.420825 -0.16894281 4.3231173 -6.585413 -2.816989 -0.1644797 8.359607 -3.0352614 4.9201884 2.2485929 -10.415619 -0.8351434 -10.602427 -5.8436136 4.237589 -8.470702 -9.587165 0.3061259 -1.7299647 6.6780334 -2.8530087 4.448537 10.893136 5.9630146 -0.28272164 -7.3877068 -0.5812379 7.5708375 1.1937616 -10.713923 -7.684329 -2.7329152 -8.877151 -6.3602433 -0.82203174 9.704739 0.01609262 4.591156 -6.788805 -4.7068734 0.31547984 3.2253554 9.170292 -1.9676628 4.939124 2.1750474 7.055182 3.1038308 -18.239923 -4.5623703 -4.2988777 -7.132753 -9.393909 -2.8838124 5.1373334 -6.563787 -4.2867904 5.502574 3.2907932 7.241627 4.684007 5.0222483 -1.3198123 -0.426974 11.568941 22.227192 11.286491 4.1815734 -0.67781466 7.8106003 3.3770454 -6.8357005 -10.937995 -4.1078224 6.0677853 12.645899 -11.986424 -1.1868684 -4.071365 17.257685 5.515506 3.0579486 -3.4737206 21.497114 -2.6306932 6.2808113 -15.137653 1.3426375 -5.8180194 8.391664 6.9231095	Kaempferol 3-beta-gentiobioside is a kaempferol O-glucoside in which the hydroxy hydrogen at position 3 of kaempferol has been replaced by a gentiobiosyl group. It has a role as a Brassica napus metabolite. It is a disaccharide derivative, a kaempferol O-glucoside and a trihydroxyflavone. It derives from a gentiobiose.
5280882	2.923245 7.7195325 -1.130254 -4.623763 -1.830104 -5.5367894 -6.0317125 3.3086233 -5.2171082 6.1536436 6.2308493 -6.8787403 2.3666646 4.265704 1.3309295 -2.9560163 4.146688 3.0933614 -9.73078 3.7084012 -4.355264 -5.5740213 -2.3185096 -9.054675 -4.4038815 4.87902 2.8808959 10.819278 -4.420869 -6.1705847 -0.8058044 -4.2347293 -0.8977165 6.516067 9.410939 5.965641 -0.53732914 7.598051 -3.232834 4.7900834 -1.2160164 -4.3355327 2.6618693 -1.1024692 -7.238835 0.3834848 0.4777004 0.3537325 -2.1460645 4.0241847 7.182471 2.0265105 5.616214 4.393347 1.6746231 -2.6594508 -0.32997814 -0.27155685 0.49517155 -3.4679484 0.6321082 -7.9698396 -0.6077672 9.891241 1.3450087 -0.06323853 1.5157359 1.1358402 2.433101 -4.7243276 2.6118643 1.2414192 -4.6300178 0.826771 -0.67201287 -0.30923805 -3.650564 7.629555 3.6531126 3.3970492 -3.6484501 -2.1324644 3.1974695 7.001885 1.4460604 -2.7784288 -0.10421233 -0.45980647 9.749919 -6.9354095 1.2914046 2.728736 4.957386 -0.78204024 -1.7083939 1.2303891 -0.90638804 -0.12202616 -0.76638544 1.2728691 2.9664266 -0.86383826 -6.4635324 -2.2600586 -2.089222 4.1270976 -2.031405 -0.07936796 1.408445 5.8682036 -5.432607 -0.4325666 -8.044874 -3.3775463 0.9220358 -0.7001172 -2.5993814 4.3222866 5.346631 8.341069 9.074541 1.2228334 -2.2635713 -0.49761543 6.1288934 -13.011497 8.344504 8.907215 -4.2667146 6.156316 9.244002 -2.9549286 -4.9856 1.0814662 8.273511 -1.7794889 3.5171888 1.4826798 10.599591 3.955123 -2.3388166 0.50437665 1.099478 5.9037313 7.6936665 -11.105417 -3.6069875 6.608614 -6.540509 0.40071326 0.8745727 -2.7336245 -10.468263 2.0429037 -1.9939091 -0.0046561435 3.7358897 6.7986784 9.992556 -3.4689507 -9.147117 4.4489946 -2.4247212 -5.3177347 5.202667 -1.0704201 5.579842 6.183992 -4.7467513 2.5632446 0.14939246 6.9097934 0.95699716 1.1157367 -1.6280317 0.53041136 8.8094425 4.368083 -5.356546 -4.174801 1.6240304 1.05172 -7.2604823 -0.07456199 6.6481667 1.4369899 -4.2965193 -0.4503388 3.5718932 5.5655723 3.95468 9.121477 0.5734922 -1.5231079 0.4139525 3.9523149 5.635069 3.066805 3.817705 1.333696 -1.1530639 -1.8647792 2.7090645 3.473223 2.386214 -2.315033 1.6970118 -4.0883455 3.6075122 0.56344056 -0.124629155 2.7217915 4.4618483 -6.9570584 3.381618 -1.7997835 -2.308934 -4.5335374 3.5348854 -4.2880454 -1.3097253 3.3515844 -4.73332 4.077795 -11.813798 0.34143943 -4.5546627 0.69655555 -4.2132864 2.912181 2.5357075 1.6442975 0.21113485 -4.85467 2.0805042 -0.8554826 7.2128377 -2.0508637 -4.5267086 -4.8072734 -3.048283 -2.9849722 -0.036684796 -1.865723 2.0183094 0.996918 -0.9956167 -0.2817678 -4.5563135 3.7850945 7.757208 2.060878 -1.8266858 3.0259116 1.9752407 -2.885367 9.535558 -3.8236673 -5.318431 -4.030496 1.8735629 -5.264754 -4.8730073 -2.7793736 0.04873088 1.6034366 5.253044 -3.5018551 5.717494 -2.0301595 -2.745681 -1.5532538 0.059621513 3.371959 1.6133208 6.6110454 -0.58054936 0.61678636 3.7188306 -4.7827816 -7.9689875 2.3188188 -1.460125 1.8153936 6.5300817 1.1351216 -1.2475576 -1.1946759 6.6154013 5.0068493 3.7731867 0.7239027 7.07907 -1.006696 1.1668472 -5.8073645 4.0768957 -0.41395524 2.212424 4.0407515	Prostaglandin C2 is a member of the class of prostaglandins C that is prosta-5,11,13-trien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin C2(1-).
46242512	3.0877533 7.1301103 -0.3069454 -5.896116 -5.584251 -10.642484 -6.701198 0.2942087 -0.6813055 6.8588095 9.119805 -4.904673 0.5121775 6.3986197 3.7216394 -1.9754083 9.049897 -1.8587242 -13.485269 7.1307683 -5.2045164 -8.936028 -6.069134 -4.0561767 -7.8888745 -1.4466466 2.555336 14.1708 -1.4704828 -8.887177 1.2856883 -2.4727263 -2.955913 5.7816544 12.559133 1.1381385 1.3556002 7.1768937 -2.1441095 0.5457599 -5.3889775 5.5959496 7.1787963 -5.101093 -3.3789334 -5.191624 3.3398216 0.035518836 -1.4912521 6.578956 10.54796 -3.0133016 4.1800394 -0.31811267 2.157277 2.9229593 -3.5629997 3.2631066 -4.135635 -0.25760955 3.6259475 -4.2585087 -1.2076062 11.898389 -5.881912 2.7944806 3.4569893 2.0631373 3.460434 -3.3335245 -4.2437377 5.8048296 -9.655738 0.7750752 -0.24198794 -2.8213532 -10.021721 11.071199 3.658782 10.212159 -3.3938234 -0.84483844 -0.5044482 7.6460376 0.62171984 -7.177982 2.646255 -5.223267 12.504845 -4.0947437 0.68745786 -3.9005182 -1.0359278 2.7729228 -2.7636771 2.815748 1.896886 1.4510525 -6.6964726 -2.9355395 2.681666 -7.6423807 -7.9497895 -1.2364634 4.086458 3.8040788 -2.7247636 -9.818325 -3.0378315 6.063732 -3.980244 -1.4804819 -1.6657386 -3.7396894 8.883888 -5.7112846 0.82358116 5.370837 4.8686256 8.101098 2.265313 0.5744576 -2.5807781 -0.7862924 9.029381 -14.57779 11.569382 7.41574 -2.67868 6.24341 6.1192617 0.4985247 -12.988409 7.0258093 11.372274 3.565608 1.3207916 -2.3940957 9.239714 9.676123 -3.465161 1.3286976 -1.6372595 2.8144717 9.187642 -11.242084 -5.8828626 6.6020007 -7.1711574 -0.035804786 2.0384521 -2.28652 -11.919616 4.0203943 3.3662887 -1.5875922 5.0596795 5.0948696 9.241082 -8.817951 -9.048932 1.2743335 -3.5633104 -4.0604215 -2.94705 -1.8081491 15.496556 8.013033 -10.021529 -2.398931 0.5522391 7.786177 3.212106 3.5218399 -2.980432 -4.6002474 4.638114 7.8535576 -5.930267 -1.6554127 1.7201959 1.0984906 -9.931264 -0.30764967 2.8441877 -0.8679191 -7.7172956 2.4989557 0.08482543 2.36601 9.099088 4.865142 2.7911024 -3.2260478 3.786123 -0.72236353 10.944712 0.817106 2.7983432 5.246721 1.8338403 -2.3172526 4.217133 8.963152 2.721696 1.9922901 5.4457455 -1.6866021 5.7495584 5.7728066 1.0731637 -0.09901413 -1.4355935 -5.782301 3.110153 3.187553 -0.3436648 -0.75032353 1.5475409 0.57003343 3.178253 -4.469559 -7.125527 1.2212499 -5.9027624 -1.3626105 -2.5467541 2.9448297 0.5564577 5.1120687 4.296742 6.2235904 2.380315 -1.9873719 -0.28036982 0.14645861 1.1415653 -0.0066888286 -5.4142036 -6.8124423 -3.539467 -0.492139 -3.3271432 0.99122876 -1.5169475 -1.8051573 -2.0513573 1.6411623 -6.3908863 -3.109054 4.4934673 3.8572042 -1.2399888 0.67312956 -0.19657901 3.9832885 3.769336 -4.748494 -0.0013695434 -0.20575199 -5.316848 -1.7947376 -5.362982 -1.5536067 -4.7776227 -1.8034983 0.6676881 0.32342416 4.664957 -0.46771896 -0.112307265 -5.3255396 -0.9170282 7.51759 8.84505 -1.0696081 -0.2531462 2.3709085 -0.7979106 -3.2096407 -11.008898 -2.7606533 -3.4905837 7.1744847 2.084296 -4.77081 -3.632266 -3.2270772 7.845816 3.792307 4.5572805 -1.2853873 12.734867 -1.4713507 -1.6416821 -12.051124 0.9373168 -2.2988214 2.2178752 7.2439446	Englerin A is a guaiane sesquiterpenoid that is isolated from the bark of Phyllanthus engleri, a plant native to Tanzania and Zimbabwe. It acts as a potent and specific inhibitor of renal cancer cell growth. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, a cinnamate ester and a glycolate ester.
118796879	5.7213664 10.901655 1.8585863 -6.5188518 -4.0079384 -6.83851 -8.318954 0.9308191 -12.591833 9.212332 15.615053 -6.2499275 5.784111 3.9081123 2.924076 -4.7973986 6.917852 6.2561307 -14.168509 4.4159846 -1.8739483 -2.87089 -0.23480864 -8.809953 -7.445071 5.741747 4.9416428 13.287507 -5.136922 -7.2966948 -1.056304 -6.8875036 -5.4652405 4.695744 16.573135 8.299606 1.3299532 7.51393 -0.057446264 6.2170725 2.8933494 -9.323381 -1.5648307 -0.31794518 -8.345306 4.705913 0.0057909917 1.1860086 -4.1866617 2.7872407 9.943868 6.958561 7.7864275 6.7064867 1.8231246 -4.910114 -2.5941923 1.5556582 0.71432364 -5.2878985 1.426588 -9.280846 -1.913497 11.218742 2.7929726 0.86815596 3.919553 -0.23073223 5.707623 -12.835831 7.0941586 -1.4624712 -5.497685 -0.39566362 -1.9079695 4.3021984 -5.0406547 8.840006 4.712611 3.457324 -3.5179634 1.2333072 3.2810998 12.044091 2.3440118 -1.5641035 -3.8709443 -1.4486935 10.269969 -8.217603 3.0284593 2.710532 8.71127 -3.3496535 -3.5466542 1.1825529 -1.7163455 1.4351898 -0.49322286 3.146529 5.22233 -0.5587928 -6.4203315 -2.3040502 -7.611434 6.3776126 -2.4065886 1.5257666 5.093649 6.6201572 -5.7251153 -0.78265095 -13.171566 -6.488819 -1.264707 2.6909332 -9.756465 8.726581 6.9866548 9.878233 15.4361925 -1.328588 5.97589 2.128088 10.909477 -20.104753 10.513133 14.701823 -6.7662 10.906376 10.465198 -7.6542807 -4.980332 1.8096943 8.883273 -6.138943 3.5769012 -1.1130184 12.496129 4.7890387 -1.4609456 0.12653737 4.333424 6.0467243 8.9636135 -15.869654 -3.2828405 9.359998 -7.245696 -2.4484372 -2.7261138 -3.0543914 -12.1602335 2.6486218 -0.6821883 -0.42884657 -1.94231 9.10837 14.305085 -3.3710413 -11.584078 8.793106 0.8600473 -5.4037175 10.74761 0.65200865 1.4515402 10.9258 -2.8189213 5.6229906 -2.0343556 8.994296 -0.9931418 4.289122 -0.8072769 3.7898054 12.252285 3.0589273 -4.7039633 -4.456326 1.8217981 3.5611238 -6.767475 -0.82179713 7.319414 1.8532935 -5.8418045 -2.2782967 4.3068585 7.540263 2.9050946 11.798715 2.0693252 -3.095805 4.0852294 7.7848186 8.524725 3.2199795 6.6399345 2.5760481 2.3896337 2.949806 1.8008834 -1.3252652 4.372586 -4.822652 1.2580911 -7.4758515 5.2110243 -3.8445926 -2.8358774 3.762745 8.850557 -9.196944 5.536294 -4.8072553 2.8035161 -9.35837 5.3130693 -4.2928157 -3.3754272 10.42135 -6.0046835 3.8858879 -16.400719 5.5297084 -9.115956 -1.9215624 -4.8483386 5.8030005 6.0620804 2.0415337 0.9898905 -5.754532 5.0414634 -1.6746024 9.011669 -5.2898445 -8.792549 -9.592531 -3.4633071 -1.6519135 1.7121373 -4.68013 0.1840263 6.29604 -4.659834 1.3750916 -4.8460026 13.128564 10.257395 3.29611 -0.7157297 2.8988626 4.6525283 -7.0615635 11.757523 -0.6476809 -10.449179 -6.7390237 6.9377174 -5.3709726 -5.0165114 -4.868551 1.4383119 4.243782 10.090361 -3.3420954 9.770526 -2.6110084 -5.424037 -1.7508708 0.052206755 2.7908516 -1.8316638 13.61566 1.133951 4.198258 7.8963084 -5.5369873 -8.678433 8.966698 -4.6311135 3.9886277 8.315858 8.944682 1.0469168 -4.843716 7.962535 8.467861 5.582977 2.5927272 4.9667735 -2.1628213 3.2410002 0.19675949 0.72828996 2.6079757 1.6160293 0.81735027	14-HDoHE(1-) is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-HDoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a 14-HDoHE.
21976318	1.6394571 2.5047386 0.9323036 -3.5854192 0.2799549 -3.5251575 -1.1991692 2.7444003 -3.0478148 1.9687828 2.658313 -4.858427 -0.32429412 -1.6397259 -1.4666477 -2.5156207 -1.0655694 0.9560969 -4.4198823 0.71369565 -4.4190083 -3.531532 -0.1549219 -6.1300116 -1.2372766 2.6543992 1.3057512 3.8603966 -2.42777 -3.794687 -0.3897353 -3.7136052 -1.2808431 3.5751615 3.1411555 2.9439497 -1.6437087 6.0952578 -1.3652017 4.830448 -2.1805835 -3.1882825 0.030909047 -0.5935796 -4.7827215 0.6692151 -0.9482014 1.18875 -0.25691512 3.5209122 3.7320065 1.998493 2.7959754 2.9149034 2.2153068 -2.3170602 2.4542258 -0.7642217 -0.37701166 -1.5962702 0.055814475 -5.407767 1.8848491 5.2822227 2.249292 0.48194578 0.99116296 -1.3157704 1.4210529 -0.6907915 0.6358022 0.23400046 -3.317921 1.8393475 -2.2979486 0.28388822 -0.684942 2.1141758 0.5168973 1.110624 -3.5792162 -2.0065203 0.0023877546 2.8768406 1.5490229 -1.7861838 1.5255555 2.431376 4.6755533 -1.2427759 0.38932478 2.9803073 0.8155306 -0.13053022 -0.16293105 1.0344024 0.24433967 -0.32460698 1.5770801 1.9843013 2.8107526 1.3811035 -2.7596211 -1.9100295 -3.6707888 1.7442092 -0.6332927 0.92511857 0.4836612 4.037507 -2.851243 0.9589187 -4.406631 -0.5767363 1.125712 -0.6560168 0.19000915 2.0301356 2.9416018 3.480566 5.2587023 1.058595 -3.3645537 -1.1259872 0.5031533 -4.9216323 3.6291428 5.486359 -0.46880972 1.890498 5.605166 -2.4407158 -3.083494 2.2221177 3.00916 -1.2975098 1.2434722 0.89047253 7.555501 -0.61293936 -3.2485008 -0.22488666 -0.7257886 3.2937284 5.4600563 -6.6324863 -1.054897 4.048902 -2.3151584 1.4494683 0.7848981 0.060752716 -4.5220876 1.0059339 -1.5424219 1.0611631 3.9136646 4.404452 5.795181 -0.16164374 -5.3861494 1.334497 -1.9923201 -4.070735 3.0753314 -1.5607399 3.7453344 3.159158 -2.7229755 3.340198 1.272268 4.8238316 0.20403169 0.8748293 -1.0184779 -0.09284847 6.061873 3.4988983 -4.183884 -7.124455 1.6816264 0.41899085 -3.0218291 1.1658918 3.2709517 1.3705317 -2.2332726 1.2792733 2.9852667 4.584777 2.2525306 6.72301 -1.4956354 0.26916677 -1.3412728 1.0053897 1.3522743 2.8305764 1.6214802 -0.20666665 -3.3098564 -0.64039546 1.6787262 2.8269906 0.68867826 -2.8872383 0.75581616 0.27248818 1.2105279 1.8333201 -1.2122617 -0.5607997 1.7027144 -3.1241379 0.35757077 -0.811569 -3.8278267 -2.0616364 3.1601129 -1.6541502 -1.3709965 2.7144353 -1.8741624 2.9971535 -8.689192 0.3393476 -1.8444629 1.1138839 -3.583649 2.5776703 0.19369113 1.4014994 -2.4557848 -2.6819158 2.147528 -0.13543203 5.367041 -0.56275815 -2.0637565 0.02103047 0.6730989 -0.60553133 1.4356984 -1.5242134 3.5664654 0.6548319 0.3324364 -0.11427087 -2.63336 2.031952 4.0041833 0.77297235 -1.0232737 1.8408179 -0.27919233 -1.2320268 3.932817 -2.751541 -2.26868 -1.5386648 1.8400722 -3.076311 0.25292268 -2.1950564 2.3015783 1.5771856 0.36853686 -2.7727206 4.2566924 -1.6391736 -1.3708653 -1.4703447 1.5001739 2.1388326 1.9917122 3.438138 -0.69045055 -1.9930744 1.7727467 -1.8860679 -3.129445 -0.18309343 -0.93890387 -0.8725958 4.6363955 1.1524569 1.0819986 -0.7469723 2.482737 0.86960095 5.193972 1.6008084 3.6913388 -2.11084 0.3022075 -5.776106 1.0214918 0.25711557 2.6535187 2.916824	3-hydroxydecanoate is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy saturated fatty acid anion, a medium-chain fatty acid anion and a 3-hydroxy fatty acid anion. It is a conjugate base of a 3-hydroxydecanoic acid.
11968038	10.669794 11.140443 1.8861272 -14.985215 4.553632 -12.505802 -13.287548 16.009834 -15.204189 13.663815 24.668598 -25.711727 3.7524273 6.8995075 5.14598 -16.148998 2.889776 11.995 -22.380156 -0.6166148 -12.584308 -10.749511 -2.995552 -26.179989 -4.083152 14.353987 -0.67919457 23.365223 -15.022131 -20.191858 -1.2183791 -9.971511 -2.5331762 11.281079 12.548598 15.251776 -7.6052623 27.24369 -8.36553 13.2079735 -8.540492 -17.977247 10.845588 -8.717107 -17.69836 3.9060502 3.6372993 -0.9479269 -2.823281 4.0139656 19.658533 3.529828 16.29914 15.317076 0.16287714 -10.421639 -1.7801989 -5.2034516 -1.9440343 -4.9556017 2.8214006 -19.531448 -5.233679 24.312256 10.9303465 0.58294606 -2.912752 -1.5367978 -0.8469216 -7.0705824 1.2393012 -12.375982 -11.96989 8.049723 -3.8780894 -4.0188327 -1.7012315 18.011446 11.923732 12.888861 -3.631848 -5.3060713 -1.7341924 18.212639 -1.3434358 0.00023349747 3.0957847 1.6402984 27.51259 -10.920112 5.5563893 8.782988 8.682171 -5.779998 2.9153454 4.284534 2.1240296 2.311022 -0.07764244 17.549797 4.596651 -0.43491024 -12.87736 3.8501935 -18.01248 16.978634 4.534276 -3.3263073 10.103874 19.142458 -14.631785 13.907001 -18.544146 -12.074138 9.456529 -1.919219 -1.046415 4.2949505 10.390928 30.240261 29.195349 3.9342153 -14.798849 0.57654876 17.012836 -37.604122 17.154879 19.644363 7.301861 14.611926 24.051147 -18.650946 -12.947625 5.128408 18.09762 0.7564512 10.324103 0.67097884 25.021992 6.3655267 -18.580576 6.73932 5.120834 8.212115 28.486347 -31.262774 -18.493431 23.265898 -14.824967 -0.04589966 12.50144 -10.170432 -22.102955 5.4322076 -8.5219755 2.1858602 5.8942747 17.298965 28.643444 -4.3390265 -12.24243 7.521249 -16.632315 -14.25553 16.769363 3.2141488 19.469517 23.0083 -10.733626 9.732283 11.315237 18.319246 -0.054941304 3.8635256 -2.3991852 -3.2469385 25.779587 9.244922 -27.53923 -20.307686 7.9185863 5.7302446 -15.912728 -6.4629507 13.576304 8.665204 -18.142687 9.425343 6.001412 15.765456 16.056026 24.088575 -7.3712196 -2.0737019 -2.9466002 0.13862681 6.702609 8.847327 11.775645 4.1065187 -7.1653833 -11.7645445 8.297008 10.518598 2.8604674 -11.776606 5.839559 -5.921234 8.839595 1.2643242 -11.932624 8.806675 12.193664 -16.123648 7.677855 -7.866138 -11.5013 -3.493723 11.686943 -7.706547 0.32896447 0.38911837 -18.663784 2.3341358 -36.16735 0.34556735 -2.005991 -6.244273 -3.6192985 12.472166 3.285945 14.768911 -3.3269925 -9.874641 -0.056996167 -2.8035233 16.614851 -0.6605453 -7.814751 -4.882724 -2.7402616 -14.639215 -3.0852902 -1.8192228 1.1249677 9.751478 13.809987 0.9489341 -12.867532 16.18545 11.918715 7.3067155 3.0538464 -0.16424248 -2.3021917 -6.8597074 13.600185 -12.471359 -14.358449 -19.99059 5.555645 -12.856908 -9.716088 -3.3923116 2.8464873 -0.92635036 2.6791732 -9.784029 18.236092 -0.18683979 -4.30413 -12.516124 5.3000894 22.409025 6.9009485 16.79737 -2.3588471 6.0264664 11.573392 -12.74007 -19.801468 -8.686935 -12.498799 0.6269454 20.239586 6.132036 5.6824694 -0.12769209 18.84506 15.028252 22.881338 10.392331 18.28258 0.030883916 8.887818 -17.065865 10.253689 3.2907972 14.855777 12.797137	DilC18(3) dye is a Cy3 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(3)(1+).
56926207	3.1181388 12.212813 -1.5404081 -4.063773 -3.5674243 -15.304093 -8.120769 0.47521156 7.1842284 8.271465 5.247112 -9.760557 -4.497442 20.105509 4.6277485 -1.6512425 11.977439 -4.488379 -23.302258 12.195567 -8.417154 -14.399636 -12.268777 -8.122386 -12.33536 3.7418084 3.124953 19.179104 -0.26128897 -6.8477325 3.5796828 -0.023090363 2.7475686 10.738243 17.649803 1.0877191 -0.7593337 7.306984 -4.2265625 -2.031684 -10.20434 3.1795228 7.9567657 -2.8869336 -2.07129 -6.723376 6.002028 -1.1993176 -0.37033504 16.18852 11.102297 -5.0257597 9.625427 0.46455216 7.7116137 4.950131 -2.0178761 5.2630687 -3.3817608 -0.34195715 3.020797 -9.548371 -5.0306754 11.258572 -4.741836 -1.8461708 3.903717 8.450858 0.2608823 -5.365198 -1.6318599 5.2865376 -7.8088307 0.86048025 2.558127 -8.74424 -13.58601 18.817379 6.723122 8.579046 -5.597021 -6.4854484 0.59034306 6.1202993 3.8839784 -7.55663 8.470198 -3.7092514 18.25886 -9.641955 0.50503904 -5.095947 -1.9094427 2.1260781 -3.18826 2.187132 4.1537795 4.238938 -5.012333 -2.6511874 5.8615212 -11.913079 -16.906805 -0.4278852 12.52986 6.01458 -5.3925266 -4.9756017 -2.9709103 5.732551 -9.951421 2.4860675 4.311836 -4.273468 16.032988 -11.983056 -2.0013652 1.3157257 10.689287 12.293744 8.733115 3.9938672 -11.866139 -5.3903437 10.600992 -21.402597 17.733469 7.9472895 -11.130862 10.513562 5.332279 3.421693 -15.914123 7.6877537 22.501684 7.5295706 7.3590026 1.2222369 14.468924 15.780693 -9.949114 0.5264218 0.96778816 7.0725675 15.425742 -10.194169 -8.981149 12.486682 -13.472266 2.4995856 7.026673 -2.2014997 -18.063398 5.1188474 1.6072584 0.64526343 16.264606 8.891219 11.505728 -10.18044 -15.407317 3.4143126 -9.216388 -6.2711573 -2.9253283 -3.4989111 26.16235 6.999113 -8.136856 -3.8437638 1.2062341 7.350047 9.21775 -1.8369185 -3.888853 -3.3897057 7.598198 13.261304 -4.1393447 4.5719786 -4.172167 4.432354 -13.992947 -2.3840568 5.0212812 -4.1041994 -0.64687586 -2.314865 4.0121956 2.1658509 9.481853 7.9416957 4.105856 -1.7814265 -1.2348876 4.7911444 5.4634757 -0.8767008 4.1437483 4.799772 4.2503433 -5.1738753 6.5854974 13.987828 5.348324 3.6706226 -0.7548151 -3.1740723 4.4721766 8.449627 3.1891139 1.0268077 -6.381074 -6.070389 -1.5416083 7.867271 -0.23105112 -0.7457056 1.2542647 -4.774628 3.4732766 -12.021705 -5.4291105 5.655872 -5.361793 -10.945083 -3.224409 -0.9246262 1.9856952 2.7267015 2.96489 4.4924645 8.582126 -0.9762894 -0.39552885 1.1761624 8.14919 2.0766141 -5.8679256 -9.097503 -7.0101347 -7.9770484 -7.870914 0.45823973 3.1076882 -0.9240579 1.6365002 -0.4190343 -3.2129853 -6.0915556 5.388012 7.108584 -3.3048744 6.450279 2.9613876 9.181535 7.073817 -13.960488 -3.6872282 1.1293248 -8.606684 -3.5080056 -4.653441 1.2720901 -7.7200623 -3.9492996 4.536136 0.20384046 6.6727467 2.7177541 -0.6072557 -1.6115242 -2.5729113 9.051138 17.03402 3.932178 1.7776166 -1.7960056 2.8904903 -2.5478852 -12.013618 -7.320097 -1.1579763 4.737426 8.97172 -12.264212 -11.9457035 -4.2772193 17.143337 5.3109446 0.8823776 -2.8313794 22.302107 -1.7224567 1.342586 -18.16374 3.5836082 -5.9568424 3.8588188 9.222822	Withalongolide K is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a steroid saponin, a beta-D-glucoside, a delta-lactone, a 1-hydroxy steroid, a 6alpha-hydroxy steroid and a monosaccharide derivative.
108109	6.3239155 5.002232 -0.9904022 -4.670542 -5.5668592 -6.350235 -4.71239 -0.8319875 1.7021157 8.926272 6.978178 -8.916434 -2.8080301 9.528753 1.1141737 0.7852297 8.810705 -3.8378534 -10.303792 5.270476 -8.639672 -9.907341 -9.92705 -2.2418504 -10.479301 3.8323903 1.9136558 17.683332 -1.4199066 -7.3077593 3.1104913 1.5129884 -3.8884768 7.2816 13.872861 -0.491933 -3.3409753 5.5740557 -7.7508817 0.8235586 -5.8311768 0.6964245 10.781351 -1.5857294 -4.079015 -3.790699 2.4219644 -0.49783278 -1.6078305 6.878947 6.194889 -4.3261485 6.241601 -1.257805 3.3815353 6.091717 1.3974568 7.9061975 -1.5586997 -1.7183149 6.335865 -10.800918 -1.2979745 15.260606 -3.3292532 -2.9028127 4.6606593 4.7837224 3.1121244 -5.6210055 -6.697566 2.8521752 -8.63877 -0.051355377 4.2826414 -4.714092 -2.6207972 10.438286 4.0977964 4.897434 -4.4744344 0.30890912 -1.2215642 9.184715 3.1945431 -8.566295 6.6924386 -4.5609703 14.926839 -5.3433924 4.765309 -1.6832376 -3.3498263 0.8066087 -3.449118 6.9334116 -1.3790064 2.5663981 -3.8351767 -1.2066941 2.778347 -7.8777204 -9.098132 1.2248538 6.3575897 5.9068775 -8.749897 -5.863148 -6.5033436 9.963552 -9.424263 2.457869 4.3207603 -0.46583706 7.9113083 -6.550611 -1.4586728 0.55739343 7.048733 9.787083 4.396616 5.032542 -4.735808 -0.53483945 6.972349 -13.885624 11.267069 6.969739 -5.7446623 8.253155 6.1969476 1.087208 -11.606476 3.870765 8.984707 0.13708825 6.181791 4.8231034 11.243533 6.39967 -7.834545 0.32254156 0.63509834 5.367424 1.4148896 -7.976033 -7.3528457 6.731853 -6.693922 -0.6804322 -5.02002 -2.1067145 -7.801796 4.5013447 5.6200876 -3.7894003 5.4601197 6.3334255 8.062475 -3.2006316 -7.286701 1.2242715 -7.0129714 -6.4807377 -11.616338 -1.9131521 10.429753 3.4613879 -6.6712594 -3.085772 -1.6575007 6.1566772 0.19884434 1.7001286 -5.0585437 -4.655328 2.135437 11.45259 -5.2858844 -2.2019637 -3.6045516 6.586586 -6.911681 1.4213839 6.4435506 2.7487173 -1.2097108 0.5862273 4.759283 5.7304974 6.955411 8.798951 4.165855 -7.2440085 4.467334 1.9324883 7.590067 2.147197 4.3753133 4.6991043 3.9761207 3.375327 6.0014353 9.39854 5.3103967 4.0891447 5.084316 -0.9350244 2.2799125 6.2471347 1.057189 -4.3332987 -7.8929534 -7.9665155 0.3541362 3.364271 1.4164721 -3.2257879 -0.032561466 0.6672346 3.723752 -7.1441793 -4.3910503 1.1747777 -3.041688 -7.077607 -5.635967 2.0323524 -2.1299455 9.403882 -0.095315516 -0.5977311 3.3786244 -1.0297875 4.269351 2.3520553 5.299547 1.4716465 -1.9485852 -9.308416 -6.593336 0.18281202 -3.5451615 2.1419485 -4.019605 -0.19858636 -2.0180688 4.0181127 -4.5176206 -6.1391826 4.530615 -0.017417822 -2.579561 5.2564335 0.23021838 8.447528 5.233937 -3.507536 -1.1410888 4.1556416 -5.999915 2.1556387 -4.115736 1.2714443 -2.280339 -2.8033097 1.863286 -3.3462968 6.3534727 -1.547811 -1.8019099 -4.5058703 -5.638715 5.457194 10.845942 -0.18585876 -0.76829886 -0.8151833 -1.8890148 -6.6042795 -10.099062 -3.264738 -0.086570166 2.256332 2.8668065 -7.7627993 -13.913026 -2.3032684 11.072807 4.888595 4.572351 -1.7539954 14.961273 -1.9448211 -5.669194 -15.048138 0.81285816 -3.070506 1.782966 5.6061225	Cholesterol beta-epoxide is 5,6beta-epoxy-5beta-cholestan-3beta-ol It is a 3beta-hydroxy steroid, an oxysterol and an epoxy steroid. It derives from a hydride of a 5beta-cholestane.
122391230	4.635863 16.891396 3.0702465 -1.5280904 -4.765919 -35.140747 -6.4186606 -3.555025 23.055004 16.065044 3.7449343 -10.229023 -18.520147 26.993574 11.591439 0.13519159 21.89611 -14.126351 -47.824963 25.91801 -16.370941 -31.978241 -28.061214 -6.3397555 -27.114916 7.232051 1.1031568 25.990814 3.501272 -13.247706 6.612375 0.16564244 4.1819987 19.663946 42.237778 -4.8483057 -9.255336 20.397594 -5.4655604 -3.857181 -25.833252 10.015699 11.265324 1.9202329 -2.5310397 -5.9459076 2.3722558 7.6690397 -4.6580887 39.11695 16.184446 -14.123866 22.533197 -2.976578 25.965694 9.875977 -7.5171 23.519918 -9.900874 -0.5390022 13.953233 -18.3048 -4.61321 24.53519 -12.751867 -7.1301584 6.685133 12.223538 2.618325 -19.244122 -7.437192 11.643917 -18.497879 6.0495 8.937456 -16.09498 -27.810879 30.232069 3.072773 9.103461 -17.653355 -12.040015 -4.9979534 12.789495 9.509566 -11.636064 20.347586 -2.7995563 25.677347 -12.507093 3.676036 -3.6642435 -5.441858 5.249544 -6.725221 -1.7117741 8.177802 4.7690315 -3.3520966 -10.1198 15.997317 -13.819549 -29.555042 -0.75689095 25.925392 13.553918 -8.105483 -8.521115 -5.5743203 15.488738 -18.737495 12.819696 15.2668085 -3.8549862 34.384655 -23.17151 -7.738011 6.4597163 23.823105 18.89441 17.558516 9.6262865 -23.591385 -9.351858 20.67104 -45.794212 35.57925 15.654255 -26.220682 21.519716 1.4296821 6.737646 -29.928894 28.311556 44.733223 11.645173 16.226389 -2.2429674 28.014097 30.174864 -18.881432 0.66356766 7.96892 11.021306 32.22754 -13.1685915 -19.037962 31.797802 -26.296885 5.8737507 10.079055 5.9669604 -19.823566 6.397947 4.5537624 7.769244 36.423546 20.252165 35.505955 -12.100675 -36.152885 2.376278 -21.048178 -3.1723917 -5.137004 -5.8621464 54.67929 14.324868 -22.175884 -4.242619 12.366713 20.55049 12.59113 -4.057379 -7.6237006 -0.836025 15.353632 26.163935 -5.418422 3.5401804 -22.120533 10.626197 -23.81907 -0.72189003 8.774869 -8.078049 4.8867693 -14.3458805 7.982658 -0.5589177 18.148682 14.962016 7.916577 5.094933 5.0835533 14.403097 9.737174 0.07556707 6.072812 8.371939 9.416511 -0.22575848 16.864466 29.85387 16.605768 6.0228243 -2.282846 -0.41367787 -1.0379858 19.641281 4.6618013 -6.9548483 -19.819952 -15.001844 -5.5061197 17.104456 1.6617566 -4.2963214 3.1386092 -9.655037 3.6492164 -13.5689745 -2.8646495 13.880231 -4.8587675 -25.284805 -20.10192 3.8021019 10.232277 12.3342085 0.023280084 1.3278238 14.61447 3.2459052 -2.382431 5.7688107 22.145908 2.694245 -22.834421 -18.54858 -11.089912 -7.9421563 -7.332289 0.8814692 7.837188 2.6310885 2.3969264 -4.615187 -5.9571295 -11.944689 8.014334 6.3794775 -12.6933 12.348544 12.091553 22.569618 6.968761 -30.755453 -8.965385 8.931573 -22.868637 -4.353324 -1.8578376 -2.4654539 -5.9287434 -14.337251 11.340382 2.2057617 21.141329 -1.8034478 -0.38630205 -0.5362683 -5.135541 7.376413 34.43606 18.063278 -3.0138164 -13.624895 5.679989 2.4287324 -8.749456 -12.377231 1.8059851 4.0442476 14.05774 -25.105108 -26.094242 -9.8409395 30.1226 10.143174 5.6292415 -12.632259 42.55906 -1.6196097 3.242123 -33.728935 -0.8340771 -11.858369 13.372589 10.531677	5,6-dehydrotomatine is a steroid alkaloid that consists of tomatine which has undergone formal dehydrogenation across positions 5 and 6. Found in tomatoes. It has a role as a plant metabolite, an antifungal agent and a phytotoxin. It is a glycoside, a steroid alkaloid, a tetrasaccharide derivative and an alkaloid antibiotic. It derives from a tomatine.
42604344	-3.2313683 2.5941591 -1.5855777 -1.6331552 1.4090112 -8.206617 -5.3555355 1.1350615 -1.3628802 2.0299735 5.9284863 -7.111966 0.9012376 11.035045 6.605159 0.97311676 3.9880345 0.75477815 -10.571378 5.7777033 -2.2627516 -4.9043612 -0.70679855 -6.638228 0.10905303 0.9168504 -1.4404851 8.649812 -0.50854003 -1.6321073 2.3705778 -2.617773 4.8746796 4.9720626 1.2927487 2.3385801 0.48078045 2.4482439 -0.9251404 -2.6806552 -4.4738116 2.7689137 2.0790153 -4.095632 2.3333113 -5.673103 7.0800033 -3.746944 0.42983788 6.7777953 5.558615 -2.0332284 4.0174856 2.3032231 -0.09079434 2.5596979 -6.2995133 -1.6371971 -3.32506 -0.27244812 -3.0850472 -2.0328755 -3.7996774 3.0378416 -0.19690838 -3.039755 1.0203788 1.8979014 -1.4074426 1.4509026 1.486969 1.7534015 0.19271909 2.1172779 -0.850248 -4.188904 -8.469827 9.693226 6.981003 4.746769 1.1152768 -3.6925328 0.16044307 -0.09780858 0.20094964 -2.928846 0.8754951 -4.550066 10.0373955 -3.0990794 -1.0612525 -5.820952 -0.89907473 0.13250093 -0.0025737733 0.4923396 1.4222074 1.380059 -5.1456966 -1.5006474 0.9977032 -6.8204837 -8.161694 -2.7935963 6.991626 2.5466642 -1.4494953 -5.4693785 2.2423859 1.4813719 -3.9504821 -2.7584798 -1.4864411 -2.0766454 8.87961 -5.7682786 1.9638356 -0.21227911 2.999805 5.6488214 3.1531117 0.85782045 -4.408519 -1.668865 8.739147 -8.877281 5.4583583 6.9713917 -4.0276084 1.7537279 1.166667 2.0297813 -8.077455 0.22559899 9.4524355 6.761224 0.17378724 -2.8975906 3.9223845 6.425162 -2.9932802 -0.23553237 -0.46819723 3.3298485 8.675589 -6.3489933 -1.7794693 0.2055028 -7.0749555 2.381585 7.1427937 -3.040124 -11.746706 2.2826672 -1.9367442 3.1387994 6.945381 -0.5342648 1.3713328 -7.712984 -4.8380585 -0.5219896 -2.2868118 -2.3050716 5.117453 -1.8954294 10.97173 4.4702835 -3.5166798 -5.568045 0.0093988925 1.6110055 6.300961 -1.867885 1.4575651 -3.0299113 3.2892487 2.8440266 -4.745899 3.3305452 3.1313167 -0.48657638 -8.600068 -2.6085165 3.938406 -2.011785 -4.0002184 0.094684936 -0.6077712 2.1345332 4.826443 -2.4605029 0.80059534 0.6102061 -5.335525 0.08231482 4.0731096 -2.8177228 0.26739347 -0.30693877 3.267541 -6.7999334 2.780873 3.5557919 1.199368 -0.7812614 -1.8962317 -1.2817578 4.2298217 3.0983233 -0.37134114 4.4807444 0.2868855 -2.58534 3.5216136 2.7876348 -1.1188221 2.3076718 -0.88097215 -3.7066882 4.0347047 -8.837102 -6.08839 -1.2126749 -4.9874277 -2.7627668 4.1060114 -1.4951394 0.23720446 -3.7010577 3.6550078 7.535895 3.0869427 -1.1745676 -2.9513724 1.1426722 -2.3240817 2.0708408 -1.3590571 -2.772607 -0.9964838 -5.0852747 -4.322903 0.97542226 1.0513939 -2.2698412 3.362064 -0.6247249 -3.1094236 0.17490028 1.5351466 7.195762 1.752259 2.5663564 -3.0784853 -0.15471911 3.0148206 -5.9304695 -1.3289489 -4.0075173 -2.6050777 -4.441994 -4.790199 2.9333124 -7.9522166 -2.2541914 -1.5445318 1.3693688 0.6107681 4.8569655 1.812961 -3.707563 -0.12999295 8.916559 9.943909 -3.4225178 3.722451 4.9557195 1.2471573 -0.037455373 -8.472461 -7.0022817 -4.3902764 7.0355678 5.563321 -5.382714 2.0025272 -1.9942653 7.3015723 1.4414288 0.07276865 0.5475105 8.101723 -1.6319467 2.271296 -5.1457696 2.3630912 -4.2302155 2.1407013 4.8610525	Conferol A is a member of the class of isoflavans that is isoflavan with hydroxy substituents at positions 4, 7 and 4' and a methoxy group at position 2 (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene and a member of hydroxyisoflavans.
49791961	1.2760259 2.2367816 0.8793228 -3.330012 -2.1774907 -4.2850547 -1.6724398 3.5481136 0.5671198 1.596879 3.057329 -3.2921488 -0.54075426 1.5656164 0.33792162 -3.6084654 1.1815549 -0.6773488 -3.8290358 1.870992 -4.1128697 -4.8182774 -2.3902469 -4.371715 -0.28873244 0.9625898 1.02759 2.7958708 -1.6685743 -4.4475226 -2.5566216 -3.8132262 1.8545877 2.9081626 1.5194923 2.8475623 0.33001453 3.3497915 0.27593657 4.570694 -2.8958764 -0.5786294 0.91097254 -2.0874627 -0.21068254 1.3861238 2.2208111 -1.6869303 -1.9653667 1.3654749 5.2957935 -0.39897183 2.9092066 4.914385 1.7511075 0.2758708 -0.33985114 -3.430582 -1.7710423 0.6511632 0.33453244 -2.0218775 -1.9269297 -0.2006804 -0.65482676 1.4032028 2.2347677 1.195099 0.6034733 0.25153327 2.2083762 0.30388638 -2.5799909 -1.8886266 -3.6348515 -1.6621542 -3.4091704 1.6704533 2.3737116 3.1857514 -0.8350561 -5.0104885 -0.4302221 0.07592878 1.439073 -0.4750698 -1.8094647 3.0760665 1.0591644 -0.24392399 -1.7629582 0.49956298 -1.0126005 0.33277452 -1.3973608 0.9900904 2.4538062 -0.6565461 -2.1036122 -0.30252337 1.1731329 -3.6730912 -3.3005004 -2.261715 -0.88797677 -0.36042416 0.11468401 -2.91412 1.496216 0.4959183 -1.5157582 0.049504798 -2.3050098 0.07457751 3.6290553 -0.2430736 1.6708376 -1.8300142 2.6955879 3.3193552 4.63597 -2.3163657 -2.735021 -2.1245568 1.8199835 -3.4597178 3.4215224 3.3904805 -0.03577618 0.36047667 3.1338506 -0.11291364 -4.2284327 2.1922617 4.3442607 2.918112 0.9551885 -2.2491744 4.9557924 2.8341947 -0.51965564 -1.183122 -2.115619 3.294496 4.7485185 -4.0360627 -0.12364054 2.3211658 -0.8115204 -0.019259602 1.8927166 -0.21346101 -5.8270273 -1.1898984 -0.19623542 -0.13795742 3.954034 0.6212894 1.053754 -1.6560085 -3.8009582 1.0749286 -0.7307167 -2.2890584 3.4605238 -5.028835 4.5855875 2.0419166 -3.3096817 0.79352415 0.4820221 1.1230798 3.0905042 -0.28587025 0.58859235 -0.6298187 3.0570598 2.5949292 1.1907113 -1.3568159 3.934067 -0.7147798 -3.8492296 -0.39447933 0.09340954 -1.517513 -3.8962166 2.7222486 0.6805411 1.9829434 4.0723667 2.417543 -0.107803 1.1987339 -4.794146 -0.5540966 1.8253714 0.30318052 -0.9403473 -2.3106174 -3.9624615 -2.3936954 0.37400252 4.426703 -1.6747249 -0.71192545 2.1716497 -0.2702024 2.8910441 2.8166368 -2.0204477 1.342363 0.5059121 -0.4804379 3.6293392 -1.0400333 -2.9845722 -0.7043016 0.7384821 0.11650865 0.5854424 -1.4230958 -3.8803556 1.042926 -4.5278306 -0.6292565 3.908437 -1.2793639 -1.0546558 -2.736139 0.7737165 3.8800137 -0.23153254 -1.3756648 0.48922348 -0.58735085 1.749861 -1.2835851 0.7308721 0.18197405 2.6320403 -2.101856 -3.1204333 -0.06584479 2.0369563 -2.6904025 2.7670202 2.920207 -1.7725205 -0.25091636 3.3521106 1.9668852 0.543212 0.1994651 -2.237976 0.047463834 2.9744353 -2.434655 1.1557574 -4.8564353 1.9772253 -2.9640203 -0.28507686 1.1367843 -2.8891413 0.9714424 -1.2812774 0.6090407 2.040889 0.90249395 0.94906926 0.770688 4.4694104 7.1798573 4.3591905 -1.4134418 3.5906923 0.8805288 -2.101411 -1.0403988 -3.7382638 -1.9222711 -2.3611784 0.66372764 3.1723802 -1.96579 1.671724 -0.8013875 2.4327443 -0.1271695 5.896705 1.403228 2.885261 -2.0445805 0.97800213 -3.281822 0.34053564 0.45180264 2.6309285 2.7668324	2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate is trianion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid arising from deprotonation of the two carboxy groups as well as removal of the acidic proton at C2; major species at pH 7.3. It is a conjugate base of a 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid.
25246274	1.365717 1.9699495 0.046405107 -2.9773335 -3.4892068 -3.2279694 -0.00041285157 2.369489 -2.1785517 2.2180521 2.7130566 -2.9287732 1.2000004 -2.1046715 -1.0836802 -4.0988646 -0.9235171 -1.1141733 -3.352846 1.5367856 -4.387122 -3.259269 -2.9802074 -3.4918244 -2.0529978 2.144555 1.1900849 2.1819303 -0.75950617 -4.9985824 -3.0358481 -3.6710546 0.67623603 3.5942714 3.33959 0.4098369 -0.57213235 2.5402272 1.6097075 4.8158545 -2.5486667 -1.7543416 0.9682023 -0.45759726 -3.615182 1.6748617 0.2898826 -0.24574593 -3.3102527 0.9744288 4.3679485 0.12349942 1.819715 3.0114534 2.8286326 0.7864415 0.9143418 -2.0447474 -1.5695052 -0.51668364 0.6670092 -1.2980609 0.6733888 1.8638756 -1.858982 2.7363293 2.6099362 0.12233121 1.808373 -1.3616022 2.0692294 3.3271623 -3.916876 -1.5166932 -3.7958353 -0.7947973 -2.2479196 0.18004519 -0.5510361 2.573229 -2.8264775 -3.3269935 -1.270174 2.2750185 1.3909866 -1.8538513 -1.0789047 2.6874807 1.1529391 0.8580233 -0.9850726 0.7919395 -0.89056003 0.72680503 -2.074582 1.2823299 1.3112332 -1.7785618 -1.6513332 -0.087404355 2.6118891 -0.508245 -2.1267045 -2.2966516 -1.9525877 -0.7353803 0.26626003 -1.6209968 -0.21045433 1.7948226 -1.7067559 -0.05917123 -2.6900065 0.6425811 1.1647613 0.16000724 1.7935914 -0.69812906 2.1107798 2.5692132 2.6950798 -1.6103472 -1.6014512 -0.6991078 -0.9922946 -2.9147081 2.9902682 4.6582375 0.074868366 0.045439802 4.380681 -1.9274248 -2.4898148 1.4452472 2.0935273 0.10136483 0.8770057 -1.0920854 6.4644732 -0.9430034 0.24290785 0.45293966 0.93137205 3.8211293 4.2679677 -3.8785992 -1.0458649 3.1828496 -0.44149357 0.5202996 0.35848486 0.16159055 -3.5493824 -0.7076391 -0.015190378 0.38689423 3.7311108 2.0564234 1.8451538 -0.54056 -4.416177 1.4252571 -0.051822715 -2.362629 1.2995363 -5.5150385 3.6259675 2.6064522 -3.2033956 1.9263594 -0.7066026 1.7751118 0.17585838 1.4320312 0.92708504 -1.3231256 3.0703294 1.9726441 -0.49808615 -4.92661 3.455237 -0.3649725 -2.5405974 0.7367246 1.0738504 0.5519317 -3.1558628 1.6755064 1.4608893 3.1636915 4.391315 5.4571047 0.30991715 -0.41245484 -2.7145576 1.0111479 2.5846524 1.5783479 0.99791986 -1.477409 -3.1679277 -0.86136776 2.1763363 3.7000666 -0.6604601 -1.9765714 1.594382 0.5896739 2.0014007 2.5011377 -1.1020219 0.91538525 0.6013285 -1.2327758 3.619437 -0.8198151 -3.3109727 -0.5266496 2.2472649 2.0933454 1.1970404 -0.29759648 -2.276524 1.9197574 -5.9196796 0.0288544 -0.2696364 -0.5445229 -2.906647 1.27975 -0.061914474 2.3949783 -2.261097 -1.0844305 2.0452693 0.012963839 3.0074537 -1.029006 0.6406161 0.22201712 1.9188892 -0.911245 -1.9039749 -0.6816267 0.39923054 -2.218503 0.54577357 1.2053144 -2.7029655 0.051529244 3.3010278 0.74271727 0.39613402 3.2450922 -0.08523568 1.1228037 2.9808643 -2.3924894 -0.12424058 -2.094257 1.4537191 -1.9267743 0.02608335 -0.34480944 0.28622055 1.3104563 0.7060037 -0.03825608 3.4107401 -1.4814453 -2.7621758 1.4147564 4.016118 3.4033778 2.5640223 -0.5143022 2.4548967 0.24838999 -1.5375946 -1.7003752 -1.7737341 -0.74535805 -1.6415694 -0.9121438 3.98403 -0.84758896 -0.3600962 0.093947485 1.0625615 0.3918848 6.218432 0.45573854 1.9712412 -2.0931098 -0.028792799 -2.6540759 -0.14559203 0.5873233 3.0223925 0.95223784	N-formimidoyl-L-glutamate(1-) is conjugate base of N-formimidoyl-L-glutamic acid having both carboxy groups in anionic form and the imine nitrogen protonated. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of a N-formimidoyl-L-glutamic acid.
70678630	0.57915807 0.9351275 3.9591544 -3.952119 0.9216215 -3.7230108 -1.662368 3.4426327 -2.4602823 3.266281 5.457675 -3.9746542 0.7714078 -2.493567 -0.89302754 -2.4597385 -4.241079 1.5635383 -1.7415266 -0.0071838796 -6.2214704 -3.5249782 -5.889881 -5.9253707 -0.7056541 5.143767 1.478335 2.5380478 -1.9969159 -2.2638555 -0.33988535 -6.042153 -0.36548516 1.5874834 2.7610495 1.2693241 -0.33324397 3.6252153 0.39846516 3.8254287 -2.7788947 -7.844448 -0.8968724 0.16615507 -2.2825043 1.8298715 1.3574677 1.2377847 -2.857262 3.8102713 5.526309 -0.407434 3.693253 2.2837825 2.7432833 -2.3935807 1.9798404 0.23369098 -1.8025484 0.5907146 0.08292984 -1.7188658 1.4644337 2.325928 0.93109494 1.8740972 -0.07283758 -2.2621353 2.0713768 -0.13037118 0.6827437 1.3086505 -2.0429602 0.06832501 -2.931115 -0.2696466 -1.5027045 0.41727665 0.10201475 3.538988 -2.9844496 -2.2481167 0.26346713 1.798681 0.6751165 -3.4655874 2.408429 3.2616973 2.0647812 3.9422052 0.94909793 1.8244996 0.22038066 -0.6908827 -2.8925648 0.94458383 0.1250015 -0.1548367 -0.64425063 0.25440764 2.121584 2.193367 -3.3447225 -2.404675 -1.6950929 -0.212917 0.9112884 -1.3427005 1.7533101 2.1397755 -2.0954332 -2.0976188 -2.3602002 2.3158307 4.0556397 -0.7112612 1.2860351 -1.2551922 3.3250177 2.0652857 5.6921344 -0.05602667 -4.124283 -1.4038781 0.46371484 -5.5777507 4.146992 4.3112965 0.7366973 0.41459265 4.822788 -0.90300083 -1.7346084 1.9288707 1.3259385 0.8031024 1.7011685 -0.93102175 6.804611 -1.5661391 -2.1248403 0.20582607 3.318615 4.9336305 3.744589 -4.503664 1.3634982 3.802891 -2.2542813 1.8678039 0.45104876 2.5170462 -4.512015 -2.0336275 1.0662495 1.0824493 5.22837 2.077696 3.1496677 1.714801 -3.992694 1.929573 -1.0782452 -4.3667626 3.1670706 -3.219316 1.8085533 2.1856048 -4.3967404 3.3418467 1.1373796 3.399043 -0.6636816 -1.8037634 0.84528214 -1.8040861 4.577143 2.0509357 -4.148379 -8.331994 3.8939993 1.2262168 -1.6339724 -0.034401435 1.6083186 -0.5254936 -1.375634 0.65948975 3.1103272 3.874428 2.4840186 7.721367 -2.1233704 0.42378497 -5.0612884 1.7976984 -1.2129302 1.875951 2.816172 0.5938506 -4.617245 -0.6111655 2.6446774 3.0478022 -1.248767 -2.5764966 0.63736033 1.8472375 1.047643 2.9853582 -2.7584057 -0.12804863 0.2976345 -2.8974788 -0.29241595 -1.1993569 -3.9423323 -0.9963315 3.0019746 -0.89464474 1.4590615 2.506578 -2.032525 1.986477 -5.8168054 -1.0250778 -1.148051 -0.18660113 -3.261281 3.8450646 -2.704751 2.2090664 -2.1241665 -0.65119183 3.6388986 -1.9536963 4.29175 -0.3425086 0.7138555 3.5295498 2.7819314 0.77212757 -0.19768278 -1.5277889 2.3135028 -1.7137765 -2.0515447 1.8000057 -4.1202126 4.091888 3.0322733 1.9311296 1.5757552 3.2580154 -1.0124807 -1.8699521 2.232184 -7.4276133 1.6425123 -0.25105172 2.421533 -0.9936089 1.1695845 -2.2825067 1.8490695 1.5097932 1.5808148 0.1825684 6.0268154 0.3423351 -1.2943184 0.13186276 1.3886074 2.4569292 4.65507 -1.1640296 1.6063704 -0.52864736 -1.7488163 -1.0503919 -1.0305362 -2.2919612 -5.115725 -1.7665074 6.810586 -0.45967245 -0.765234 0.8781896 3.2116177 1.1648997 6.0129023 1.6601787 2.0422275 -3.7475867 0.20849082 -3.74669 -0.40553498 -0.8610639 4.131568 0.5163268	Carboxynorspermidine(2+) is the alpha-amino-acid cation formed from carboxynorspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 9; the major structure of carboxynorspermidine at pH 7.3. It is a conjugate acid of a carboxynorspermidine.
6440013	5.4601984 22.223185 3.3589668 -7.08583 7.7476487 -28.347647 -5.579578 15.541596 3.7641795 13.616315 19.0078 -15.617762 1.4544646 12.400148 8.8373165 -8.078393 9.069252 -0.8669603 -35.76711 17.138647 -20.193062 -18.38009 -18.47673 -18.17071 -15.773603 5.0000706 5.4594326 20.47366 -8.015891 -14.622625 -0.6635476 0.3610125 5.1557674 15.83803 19.401827 8.521536 7.0018125 16.88558 1.4363039 1.6863711 -12.413537 3.3364143 -4.335139 -9.731658 -17.296366 -0.81866163 10.649463 -1.6570413 -2.6693769 9.885734 21.957556 -0.09831092 10.61989 10.813399 15.741914 -4.299235 -0.5900588 -1.5832556 -8.489488 -12.653612 3.1475496 -9.390023 10.814955 14.922038 -6.4788485 0.20083094 5.1991396 1.8472557 4.6242228 3.702182 2.0871465 8.473431 -21.055628 9.264942 -1.9133728 1.1508904 -21.372555 12.190533 8.518605 9.753836 -6.320847 -10.578132 -0.81375086 7.844385 0.95408446 -3.5453622 10.282084 4.3609796 17.550636 -11.227044 -4.8534365 -6.1770587 7.07397 4.4863153 -6.064344 -1.6139833 14.540573 -3.3803554 0.7632705 2.5346751 9.587931 6.4518213 -13.483544 -2.6419075 2.3248847 -1.7529595 1.4549063 -2.721208 7.965931 19.888023 -18.145384 -6.77541 -12.822982 -4.7428207 16.686403 -4.7805223 -1.6354334 3.011769 12.6521635 15.055536 16.424706 -2.589439 -25.046463 -1.4626648 14.733557 -22.661732 28.76354 16.458483 -5.116369 20.05821 12.250313 1.873785 -20.660288 18.233776 28.190844 2.3399215 6.22132 -3.245882 25.986946 19.110878 -0.30522165 -4.5865273 5.008921 17.193745 29.841475 -24.436428 -7.6716475 25.51774 -25.066814 3.887744 19.395819 -1.9182078 -26.986958 5.0460024 -7.8632083 5.695185 19.029305 19.080303 22.594408 -15.684461 -13.192427 0.7417517 -21.256678 -9.816334 11.409647 -11.42581 33.494305 12.943931 -15.913428 -5.498613 5.7075276 11.716988 14.809935 -6.47325 2.3788788 -7.1599593 24.789442 7.268098 -3.126492 -1.1101182 4.5641503 -4.328884 -10.103269 -3.2456436 15.711796 1.0531439 -4.7974696 -4.880301 0.11825423 -2.9793627 18.786963 8.830893 4.760905 -5.3394475 -6.1213274 8.273489 6.4008427 -5.3282924 -2.873164 -2.3847382 -5.930652 -13.974438 12.757012 16.22975 2.730703 3.554123 2.7204013 -5.5574636 15.292642 13.10233 4.385775 7.9485865 1.6876612 4.351584 3.5669463 12.746216 -5.6402907 8.861607 10.918536 -2.7588234 -2.237604 -11.971326 -11.576284 6.797633 -16.326977 -9.089998 -3.3249578 1.3373339 2.8807898 -3.583424 0.9965008 16.885649 -5.258236 -5.754301 -3.3369412 0.8949727 14.076491 -4.0013423 -3.7618666 -6.6936755 5.729311 -1.0894929 -2.6145453 -5.1144896 11.500675 -2.6998484 0.7669667 -8.677106 -4.9913926 -0.2431077 13.810093 11.143416 5.914442 0.73198014 -4.617172 7.7671447 5.753422 -21.363894 -4.9219813 -4.9733787 -3.9509583 -10.800583 -7.8564453 -1.068477 2.0194955 -3.8610387 9.822645 4.169892 8.208161 -4.6856604 1.0654088 5.089984 12.533107 0.7155176 23.926746 3.8528323 -1.3132616 -9.056708 -0.070929065 2.896538 -1.2495534 -8.213207 -9.290616 4.46587 12.222924 -11.67057 2.0784755 -6.4544015 10.3422785 -4.633466 12.840713 -4.1883426 15.891934 -5.9311147 2.5473306 -17.706287 -1.7208183 7.871612 7.30015 8.132365	4-coumaroyl-CoA is the S-(4-coumaroyl) derivative of coenzyme A. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 4-coumaric acid and a cinnamoyl-CoA. It is a conjugate acid of a 4-coumaroyl-CoA(4-).
53239731	-6.2000084 10.0168705 4.585076 -1.190672 0.76807463 -31.16218 4.3167496 -1.9847226 18.944477 7.029459 -0.8284521 -6.913706 -15.5404005 10.247356 8.233197 -2.5669434 9.272448 -14.787464 -38.287712 17.27451 -9.827085 -26.891262 -17.458723 -7.1686797 -14.185034 3.9457679 3.9955087 10.038115 3.28626 -11.339915 4.2787857 -3.0903313 4.367446 14.376627 27.169733 0.9469958 -7.902061 16.309132 3.4267497 0.6666609 -16.841291 7.6520452 -2.918726 0.99810386 -5.1367674 -1.6256613 -1.4934243 9.979526 -0.97968394 33.933216 11.814266 -4.9876566 16.57282 1.627209 26.224703 1.1220571 -6.4935904 16.838358 -5.5717044 -2.3557653 7.8360467 -11.0874195 2.5375016 8.88616 -10.953691 1.2065697 8.19724 7.181034 -0.63628566 -12.343715 1.3277155 6.7857256 -20.079517 7.0609016 -0.22258013 -10.67483 -28.934216 17.152992 -0.2002081 5.0607615 -18.65961 -11.432838 -8.846487 5.7821274 9.502681 -5.1996746 13.406128 2.6976376 12.915139 -5.360226 -3.92977 0.2636879 -0.24806061 7.2654753 -4.236915 -5.8679037 14.341317 4.247014 1.7483337 -6.7908993 16.089882 -2.9668796 -21.527891 -0.89799196 15.559773 6.3466034 -3.4355993 0.35355318 1.6888194 9.336369 -13.274643 9.438797 4.5452704 -2.48021 22.873566 -15.647344 -5.041467 9.733013 16.318544 11.969524 13.780686 5.1863 -16.004633 -6.6280093 11.163367 -31.528313 27.924963 12.912704 -20.915287 13.786556 -0.022271346 7.5011706 -22.14648 27.583076 33.69919 6.5314317 7.095991 -5.829781 25.952152 22.796326 -11.701297 -1.1033849 4.0907316 6.737814 33.743797 -12.176143 -12.202078 26.034319 -20.722677 2.217791 12.75187 6.5325036 -15.73702 7.8739233 0.11936803 7.095317 29.012085 14.622092 31.467602 -8.652998 -30.011648 2.572936 -13.936477 -0.90336645 9.014413 -4.0932198 43.232975 14.153744 -18.912523 -0.4404366 13.982709 19.306147 12.097753 -1.4048264 -5.1024785 0.16416587 20.732302 21.264408 -5.653703 -3.7174037 -17.00137 2.983534 -16.370918 0.6213344 1.211102 -6.218741 2.478496 -11.471161 5.250268 -1.3038822 11.218777 8.620096 5.2984138 9.845609 3.043774 9.777871 3.1162837 1.7892506 4.0833893 3.5760877 0.23800987 -2.8441496 8.600684 22.046604 7.2173204 -0.9938509 -2.8618226 1.3166074 -0.6570421 11.454775 3.464911 -4.792366 -11.378376 -5.9512415 -8.187226 14.227442 -2.893243 0.4039665 6.6036577 -8.517054 -2.7963018 -0.246268 -1.9468502 14.648085 -6.857347 -14.628364 -15.564614 5.351776 6.6216927 7.911927 -0.20931305 3.8376434 3.4142802 1.5925895 -3.9889095 2.5358336 15.85726 -1.5653312 -22.091145 -10.628777 -4.976874 -1.2371432 -1.9219356 -4.341373 13.3656225 3.5711563 3.7012005 -11.422735 -4.1942687 -5.260699 6.2032866 5.6778173 -9.737105 11.128464 9.182352 13.78267 0.99269503 -22.40753 -9.210633 7.072631 -11.693416 -8.3920555 2.237647 -2.5832486 2.929255 -4.90588 10.830161 9.075968 16.69686 -3.318654 1.4483352 -0.93183136 2.9171731 1.9417952 22.778858 20.525484 -3.628895 -10.084491 11.77639 11.00495 -1.5012178 -4.1523128 5.0623283 2.131106 14.640572 -13.981626 -9.366185 -6.6834393 19.348225 5.4342465 8.448515 -11.218931 27.807627 -4.0241423 5.4636664 -24.84925 -4.6982894 -6.3717556 12.408127 6.152678	Beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine having two alpha-L-fucosyl residues at the 3- and 6-positions as well as an N-acetyl-beta-D-glucosaminyl residue at the 4-position. It has a role as a carbohydrate allergen. It is a glucosamine oligosaccharide and an amino tetrasaccharide. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc.
6440428	2.3373294 3.305453 2.3741462 -5.8552923 1.3830769 -2.4515398 -2.7281423 3.9448514 -5.464259 4.3710485 5.3333335 -6.5740876 1.5111649 -1.4273932 -0.7447442 -3.4552054 -0.12830803 5.0419407 -7.4022355 -0.6810616 -3.3606846 -2.2878544 0.2897949 -10.752133 -2.244497 6.3394284 0.4062017 7.9991813 -4.6896486 -4.4664726 1.1143 -3.949673 -1.2807325 4.371039 7.4518914 4.9824586 -4.120493 11.252348 -2.1762652 5.1701574 -0.9295705 -8.555539 -0.42576504 -1.4648865 -7.6216664 1.2357302 -1.6883979 2.7553608 -0.24571978 5.2197785 5.034657 3.3231344 5.3455687 4.279551 2.485568 -6.697822 0.7347509 -0.8208779 0.9816994 -3.3608632 -1.5928375 -8.55079 0.3039254 10.590507 5.705027 0.2057192 -0.9294919 -1.628892 2.6451657 -3.6080167 0.2739607 -2.6080015 -3.3518045 4.4502373 -1.4165825 0.9980006 -0.20314209 6.380025 1.7561728 0.07025826 -5.0130854 -0.39835674 0.9749536 6.246092 1.3576223 0.2812304 2.2902293 1.3966185 10.313465 -5.820429 2.2895088 5.1713715 6.0575905 -2.3275883 0.32302994 -1.4814667 0.46310252 0.5658352 4.6018977 6.262711 4.0413404 3.971246 -4.508744 -0.01137726 -7.03617 5.3672576 1.8537688 2.1573083 4.0631666 7.0293584 -4.295683 4.8236876 -7.285508 -2.7321892 0.7051761 -0.7932662 -2.5922823 3.922863 5.076974 8.694914 10.531251 3.3610716 -3.7539206 0.24068384 3.7596138 -13.158381 5.6653905 9.0118685 -0.4602501 6.1020627 9.455878 -6.850941 -3.314405 3.0375896 5.8425584 -2.4299767 4.147736 2.0508862 10.914937 0.6960918 -6.236829 1.6866212 0.99533105 3.6975613 8.390734 -12.414233 -4.8356915 9.095844 -7.58565 1.0809823 1.875521 -0.7914864 -6.0538845 2.8497698 -4.258381 3.1482205 3.7915583 8.302795 12.620485 -0.76873314 -8.481214 2.445414 -4.4504304 -5.908585 7.0537243 1.7541182 3.7656643 8.302796 -3.486276 6.378269 3.468985 7.185992 -1.1362404 1.1687685 -2.2278385 -0.013594195 10.649052 3.7570612 -9.819673 -9.632159 0.07192938 1.5158281 -3.546123 0.7691727 5.9245267 3.5741088 -1.21827 -0.14937429 4.244713 6.790735 1.0782042 10.709561 -2.5830874 0.07097389 0.452803 2.7527566 1.4487264 5.204181 4.8670254 2.194223 -4.265491 -0.33424097 3.0574791 2.5941951 1.8334805 -6.4940076 0.18188107 -0.9984885 0.23877366 -0.18661869 -4.0157666 0.2564492 4.753887 -8.71715 0.64577156 -2.3303478 -4.5818167 -1.9497602 6.9137554 -4.054177 -3.3506556 5.721044 -4.3565636 4.2983317 -14.897027 2.1761525 -4.9482164 -0.36880895 -4.499929 5.4979887 0.62776107 1.1523325 -3.3593917 -3.2287066 0.3508488 0.07264301 9.101771 -0.2510536 -4.0758047 -0.2310311 -1.7885102 -3.04381 2.828907 -1.9745508 2.367384 4.332942 1.7462473 -1.8701949 -3.6668746 7.8421288 5.4964886 -1.185759 -0.6959403 2.1681044 2.4324102 -3.6580918 5.7078004 -6.21356 -6.8291545 -4.0766897 1.2220311 -4.7020674 -1.8506628 -3.4033084 4.5880485 0.36583942 2.331566 -5.4167986 6.837251 -2.0752833 -4.5314326 -3.6118941 0.3833394 1.6985135 0.012165325 10.295004 -2.7190318 -2.6576536 6.8013783 -4.192951 -5.04017 0.22672656 -3.0131817 -2.1034107 7.475896 3.7705412 1.1985168 -1.5447643 5.8804893 6.5191846 5.4841943 2.307232 4.5229297 -0.065519325 3.5534399 -4.9535947 4.7154584 0.26102805 2.6741774 3.9960475	(13Z)-octadecen-1-ol is a long-chain fatty alcohol that is stearyl alcohol which has been dehydrogenated to introduce a cis double bond between positions 13 and 14.
11058078	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	Beta-D-Galp-(1->4)-D-ManpNAc is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-mannopyranose joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylmannose derivative. It derives from a N-acetyl-D-mannosamine and a beta-D-galactose.
70697777	5.184062 11.4196415 1.5105691 -8.228886 -6.8489366 -12.583279 -11.072636 0.016594479 -1.2350361 12.828567 13.263137 -5.0788317 1.9192207 10.047408 6.313068 -5.65299 14.4648 -1.151772 -23.267693 7.65361 -3.6984963 -16.96572 -10.146286 -5.7223973 -11.448412 2.0910978 2.1611755 19.118618 -2.2781987 -11.998746 1.2339951 -6.541706 -1.933695 8.733363 18.632206 2.3077266 0.3217801 14.762002 -3.014979 0.81276613 -5.813869 3.007096 10.780487 -8.489193 -4.358615 -6.8400598 0.42594633 -0.79181343 -3.9233582 8.63862 14.596799 -5.253371 9.08753 2.777495 5.7777896 5.3042207 -9.475602 6.555888 -3.1961405 -1.866034 7.7855415 -9.410264 -3.1584635 23.06719 -2.5649922 1.9343444 2.954096 3.2012496 5.6470714 -7.802431 -4.029274 3.890162 -13.717754 2.7072673 2.559751 -0.80819523 -10.256903 18.077654 6.1098056 12.284418 -6.3435187 -0.014776841 2.6351948 12.320155 -0.5682137 -7.371461 5.295799 -6.3993173 18.830242 -6.1350923 3.1334517 1.0261741 0.7748826 1.3672323 -4.9395657 2.5671904 3.548058 3.9759972 -5.32159 -0.44333142 7.7706146 -8.336463 -12.673717 -0.77811503 6.7556186 8.952055 1.805258 -10.255685 0.446079 7.986129 -5.182156 4.8413086 -4.0818205 -6.995154 15.451805 -7.500698 -2.7482505 4.23186 9.100327 14.139578 7.141943 2.4925032 -5.775194 -1.4398495 14.2202215 -26.207727 14.129751 11.209643 -4.688417 11.83261 6.248741 -0.38247013 -18.290167 11.588994 21.72376 3.4190145 3.6014569 -3.630185 17.862705 13.70144 -5.620575 -0.044331834 -0.6284219 4.8122573 14.52504 -19.999535 -10.303772 11.508209 -14.589081 -1.9112955 1.425128 -1.1442912 -18.158072 8.695941 3.0872967 0.91341275 8.14757 10.71348 15.101293 -11.074324 -12.588132 3.3262649 -5.4329143 -8.120583 2.1373694 1.6020775 21.997108 12.694506 -15.75603 -0.94338703 3.9170861 13.072451 3.7304645 1.7762299 -5.0258336 -3.9590795 12.988298 9.547036 -8.777635 -3.602069 -2.0219212 1.5967933 -16.148514 -0.7155307 6.9088984 0.9783067 -14.577704 3.6001215 2.4347482 2.9945552 11.515069 8.303292 -0.25794396 -1.4025455 6.2343593 1.2405628 17.139141 0.36442432 6.936548 6.7472935 1.2285722 -3.6703014 5.179375 13.925922 4.1246386 -3.8503146 8.087499 -4.606417 8.67962 7.160231 -1.0280318 2.2661507 -0.46463642 -15.804946 4.7626 1.1537251 -2.6369963 0.015993088 7.0019674 -0.6370944 1.5623411 -3.9105392 -7.5499916 5.5677757 -15.1139965 -3.1164713 -4.8790755 2.3771803 2.2910917 7.577447 5.562579 6.98006 5.146436 -2.8472536 -1.2231592 -1.6871314 3.7494736 0.6257899 -12.4906225 -10.845687 -3.0052114 -2.2672417 -7.171695 0.11526784 -0.33453828 -2.4838965 -2.2008574 -0.8893043 -10.292425 -1.1988789 5.545335 4.7569256 -3.7978034 4.070551 3.8373084 3.6612535 5.925004 -7.471172 -2.4975338 -1.6587187 -8.534353 -3.721544 -5.958356 -3.3450546 -4.0128193 -4.011604 3.0396366 -2.4504282 7.0815916 -2.028864 -1.7745901 -7.1470003 -2.6846068 11.185432 9.186174 4.5290284 -0.17861813 9.085045 2.1085253 -2.076589 -17.054935 -2.9699578 -6.7732677 9.185191 6.045702 -6.026541 -8.420092 -1.8797002 13.317276 9.926001 7.3856206 -3.1663415 21.597578 2.0315778 -1.5594332 -18.259836 6.4927998 -2.5080705 5.9498744 11.46284	Gnidilatimonoein is a diterpenoid isolated from the leaves of Daphne mucronata and exhibits anti-tumour and anti-metastatic activities. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diterpenoid, an organic heterohexacyclic compound, an epoxide, a cinnamate ester, a triol and a bridged compound. It derives from a trans-cinnamic acid.
91666451	3.7301602 5.8578796 3.006866 -7.3200464 0.136982 -7.5765376 -1.8569012 7.1177287 -3.9434075 3.6239424 7.0306377 -9.694439 -0.43791893 -1.3151612 -2.8009684 -5.6853414 -3.0257113 2.3810232 -9.426724 1.4335897 -9.545295 -6.8402724 -3.5090938 -11.39979 -4.4744263 7.686276 1.3474449 7.7082877 -5.513341 -7.033519 -1.1857533 -6.2779827 -0.60857236 6.5803933 7.1995363 5.8322606 -3.7946513 12.375043 -3.6963475 7.7441444 -5.1663237 -7.167209 -1.0477554 -3.3246307 -9.534081 1.9449598 -0.62456465 1.8002608 -2.690521 4.5823655 9.609384 1.3594404 6.2090726 6.5302505 6.5208845 -5.4226866 3.6227026 -1.8862257 -2.5663638 -3.1239746 -0.07040173 -9.972302 2.434884 11.022131 5.0333433 1.3032506 1.7815286 -1.3146521 3.7179306 -3.0082684 0.41614735 1.207846 -6.687162 3.9118142 -3.582234 0.009711012 -3.3558767 4.300241 1.0010318 1.4513614 -6.2758923 -5.2832217 -0.80721736 3.6436634 2.0204747 -2.323972 5.351621 5.7604623 10.577528 -2.5277104 0.72809815 4.494828 3.7230268 -1.2390271 -1.0076804 2.6129715 3.8130121 -0.46272197 4.053711 5.2832704 6.7076187 4.6069202 -5.782203 -3.2869728 -8.966693 2.2081552 -0.21129261 0.58675635 3.9191253 9.100634 -6.6085258 1.6612029 -7.3783064 -0.28288087 4.0093837 0.041000873 -0.9591601 0.92094016 6.5348363 7.357017 12.311457 2.6615503 -10.796404 -0.77738965 2.3246646 -12.240349 7.9553475 11.617494 0.3808684 4.7669315 10.324455 -4.587731 -5.523698 4.438307 7.0614715 -1.5822245 5.632567 1.318378 14.807931 -1.3476887 -4.937349 0.806261 -0.17375332 6.6120367 11.256328 -14.258321 -2.2874854 10.284203 -5.1112237 2.1880972 2.8575761 1.3062502 -9.531584 0.58129334 -2.0154078 3.4538255 7.720021 9.931827 12.412977 -0.05566854 -9.646786 3.2590716 -6.2880244 -7.524305 5.9015236 -2.402885 6.869604 6.596017 -6.7040944 6.566299 4.2936873 9.779759 -0.029167883 -0.51804125 -2.8332667 -2.0727346 13.8177395 6.840811 -6.7406626 -13.158084 1.1368268 1.4360751 -5.556345 1.7730821 6.008698 2.7969732 -1.1294541 1.3024117 6.1093044 8.383761 3.2305918 13.647105 -2.1130855 -0.93775916 -3.3052998 1.4050771 2.2260811 5.4541616 1.3215379 -0.4796723 -8.375518 -0.5510655 5.581927 6.2425714 3.2892563 -5.2051005 0.58093303 1.7392747 2.8692856 3.6768532 -2.9215465 -1.9436587 2.1391928 -6.2904205 -0.40195215 -1.4592699 -6.673191 -0.93817 9.661018 -2.0720823 -3.3776033 2.7193375 -4.9201765 5.627236 -15.544102 -1.0204482 -3.0139832 0.9364875 -7.2753525 5.472328 -0.6505078 3.4293675 -5.311572 -3.5854185 3.085816 -1.6343966 10.9692745 -1.8071821 -3.4001632 0.5063807 0.9497826 -1.9878542 2.2864165 -3.8168497 7.152297 2.0323198 0.78061795 -0.9724891 -2.9187744 4.5870504 6.3064137 -0.3601339 -0.6939384 3.1277664 0.45561528 -1.5363271 5.2653794 -6.8736277 -4.90949 -2.688723 2.875648 -4.791637 1.1890337 -3.2440624 5.6648684 0.9346417 0.09644992 -5.4259944 7.434195 -4.3659916 -2.865875 -1.5074798 3.603974 1.0282805 5.1441617 9.142102 -0.8862438 -5.9740887 4.316101 -2.1418157 -3.2355113 -2.373024 -4.461869 -2.280876 9.494255 1.4671321 1.0005227 -1.6305964 5.250991 3.3119545 10.236145 2.8433824 6.6770906 -3.5760808 1.8253113 -8.483795 1.1937249 1.2773373 5.699581 6.114883	(9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid.
5321010	5.0148506 6.639358 -0.472655 -2.3261168 -5.587245 -5.544312 -3.8591282 -1.9681536 4.7853775 5.7987623 6.711276 -5.622269 -3.062045 11.609684 2.0128915 -0.11650437 13.743295 -2.9675105 -12.735697 4.927563 -2.1322305 -12.68707 -8.507249 1.3009335 -8.686884 1.4533043 -0.43062553 11.495224 1.7717404 -5.3850102 2.5978644 -0.09539275 -0.2314466 6.475707 12.247192 -2.8514118 -1.8882339 5.844135 -2.7208624 -1.4194883 -7.692566 3.1220863 10.982247 -3.624274 -1.5939528 -3.460341 0.19908562 -0.32912385 -2.9865022 4.480827 7.1298947 -5.206676 4.024931 0.36924225 3.3243325 10.857485 -3.9138937 8.448966 -1.8494189 -0.19905834 7.5789776 -6.466928 -3.953296 13.929436 -3.7266328 -2.58859 4.162766 5.9916945 1.5790858 -4.845519 -5.4615335 1.8359219 -7.160698 -0.47762525 5.0294595 -3.2038963 -3.7917075 12.057206 3.7232964 6.39652 -4.14436 -2.2640626 -0.2928716 8.603719 1.3443079 -6.3926997 5.4556546 -4.439256 11.16496 -4.13454 3.8886168 -1.1205672 -4.9611483 1.1735047 -4.3922462 3.247679 1.9770234 3.6748595 -5.467773 -2.30819 4.984856 -8.562361 -9.692976 1.6559927 10.180116 5.4326396 -3.05736 -6.693809 -4.054116 7.5749893 -6.157553 5.083925 6.4173827 -1.7580392 10.863703 -6.620632 -1.4314922 -2.6714523 7.9546785 7.9272113 1.1607068 2.601223 -6.240365 -2.3615565 7.5141473 -11.801601 8.511071 3.2726831 -5.087415 7.0749397 -0.94978267 1.8182213 -10.66975 3.820869 14.640948 4.629917 5.4841447 1.3747283 9.778355 8.249027 -3.5111964 -0.79735184 1.1921227 2.6098585 3.9505267 -4.0423865 -7.8444624 6.2682705 -5.990636 -2.3567762 -2.0426693 1.1233763 -8.6063 4.397867 4.0809298 0.43225086 7.1449194 4.578581 6.6168957 -5.8929224 -5.6509256 2.1838903 -4.452406 -2.8318367 -8.152272 -0.9639764 16.028915 3.1686342 -7.1215167 -4.4969635 0.39383912 6.8575554 2.1953392 -1.5376983 -3.9855275 -2.696046 0.23238489 4.957664 -1.2570335 4.310255 -6.0992093 2.6327798 -9.445617 -0.6622566 3.7361436 -1.6022305 -5.319278 0.7497417 3.4641018 0.2761822 8.019236 4.27776 2.7038226 -3.4464297 4.2461185 1.9358273 8.165888 -1.8704627 2.802996 4.3481183 3.5949318 0.6008055 3.4373174 8.931681 4.365334 1.6384474 5.546347 -1.604307 3.540596 6.0906806 2.4774065 -0.06073509 -5.2006607 -8.048873 1.8664085 2.8204296 -0.107583836 -0.9223937 2.0212803 2.595284 4.6338234 -7.2085752 -2.1796665 2.0107448 -0.633705 -9.036904 -4.046671 -0.6192521 2.4207468 4.542923 0.47739083 0.4060362 5.161229 0.21962981 -0.82933223 1.8976471 2.951777 0.9619473 -4.786186 -8.397947 -5.018941 -2.7042103 -8.308341 1.8849137 -3.0632517 -3.2165267 -1.0555403 2.7724445 -3.9416924 -6.818508 2.392171 2.0425873 -4.4234114 5.5301604 2.29208 9.118962 3.9995823 -5.2663875 0.574088 1.8058125 -9.252317 -0.33231413 -3.0956125 -0.1475445 -4.1544485 -5.467334 3.1684344 -0.9858705 4.719662 -2.3947039 0.43111232 -1.8810872 -4.016728 8.22324 7.2820473 1.2327629 -0.83823305 3.6484854 -2.1211958 -3.703459 -10.120642 -5.902056 -1.932867 2.7206814 -0.29826874 -7.471147 -12.361772 -1.2589419 9.260728 4.760688 2.558623 -4.6638036 16.465412 4.254597 -2.9671614 -13.199427 3.39436 -4.8847404 3.9446614 7.7506933	Oridonin is an organic heteropentacyclic compound and ent-kaurane diterpenoid with formula C20H28O6 isolated from the leaves of the medicinal herb Rabdosia rubescens. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an apoptosis inducer, an anti-asthmatic agent, a plant metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an enone, a cyclic hemiketal, a secondary alcohol and an ent-kaurane diterpenoid.
10393333	4.5724597 9.653528 2.3478923 -7.892653 -4.7844925 -16.559734 -8.256106 2.515295 -2.3704114 8.39115 13.915684 -11.55638 4.0100427 10.634832 7.2601285 -5.2240205 10.197036 0.046175808 -24.658707 8.793164 -5.5388746 -14.752876 -5.7086396 -10.911133 -9.845222 2.507682 6.115001 19.309679 -5.2097564 -8.732719 1.2263998 -5.722641 -1.3493494 8.698495 18.0954 5.6416664 -0.60455215 8.083686 1.0901039 1.6321422 -3.004766 -0.8552774 0.65191764 -5.9699893 -3.564341 0.30822566 1.6705527 1.4272304 -0.8641327 11.413443 10.645679 0.9499702 6.797521 5.433204 3.4640129 1.7034802 -7.8059516 4.8487387 -0.43279395 -5.6235423 1.301608 -10.19078 -0.7771146 13.976299 -1.5401683 -0.051512003 6.8305826 2.5476086 3.3164864 -6.848135 5.2761655 1.8329166 -10.450577 1.8571976 -2.2497718 -2.8044121 -13.7413025 17.09897 7.269576 9.837823 -5.6243844 -1.139651 -1.0934209 9.905291 3.5269215 -5.779832 1.4823246 -3.5211246 18.611912 -5.9987755 2.506367 -2.2417645 2.4414358 -0.27303234 -1.780165 2.5635536 2.7553089 3.3507895 -5.924178 0.39956355 7.9103026 -5.2810373 -13.292066 -3.1982174 3.2119076 7.2429333 -3.057167 -0.81906533 2.8542485 4.9542246 -7.248853 0.049866855 -6.577518 -5.3560357 10.366805 -5.8206253 -7.1308894 7.71914 10.05292 15.305884 12.695383 1.0453238 -2.5714931 -0.3673525 11.292355 -22.56173 15.004002 14.9616785 -9.085693 9.621659 7.4033694 -0.48228306 -14.687839 7.8962107 19.646837 1.0403867 1.1694138 -2.212665 18.18042 11.0103655 -6.2667246 0.08240222 1.2938445 6.672822 16.066832 -20.613161 -7.2017865 9.113784 -11.318668 -1.3742713 1.6157036 -1.0763268 -18.345804 7.4431596 2.6951916 1.2281504 8.834117 10.501262 15.647078 -6.806818 -14.719347 5.860989 -1.4992274 -8.42338 8.646385 -1.1896198 19.093676 12.794584 -8.831271 -0.9854954 0.9729039 16.334349 3.4714222 1.4632373 -5.493939 0.28964466 13.67546 9.615072 -8.233115 -4.363624 0.33738992 -0.21392691 -16.418608 -1.7629563 6.772822 0.39957392 -7.466063 -0.13539761 2.4300609 5.438807 7.7860785 10.909832 2.8588321 -0.61517555 3.7227223 5.817026 11.427037 -1.342369 4.6101365 3.2855592 4.973447 -0.48320904 4.8985324 6.866235 2.1815913 -4.131037 2.358041 -5.077738 7.205143 2.8048983 0.7126094 2.6416595 0.9855083 -8.221417 2.675213 0.99115306 -0.15451312 -2.2097845 5.8567553 -4.0767784 0.10239021 1.567906 -7.4706597 5.201086 -13.309003 -1.0119427 -6.714704 1.4001548 1.5533782 4.984336 6.782855 7.780503 4.251171 -3.129325 1.4554313 -2.4654298 4.8587365 -2.2239935 -11.078828 -11.640566 -5.3962183 -2.202082 -2.5765219 -3.0206382 4.3892927 4.138725 -3.023679 -2.5118701 -6.9584527 3.806719 6.5367527 6.2775803 -0.51503503 5.3818603 1.2631034 -1.7112129 5.9132557 -7.0414915 -6.020544 -2.7060852 -1.1701963 -8.664495 -3.9073682 -0.9193187 -2.4469416 1.9344084 9.4026575 1.6431419 9.349122 -1.1665564 0.71514016 -5.7901692 -1.9938066 8.359095 10.572051 9.300385 1.0227761 5.356466 5.810111 -1.1061382 -13.232998 2.7421622 -6.4763665 7.0200324 10.613139 -2.47745 -3.0083313 -2.7760773 12.401504 8.552619 7.507924 0.52765334 13.766963 -2.5424867 0.3383764 -12.584445 1.1551669 -1.6169124 7.3502975 5.814884	Papulacandin D is a papulacandin that is papulacandin A in which the 6-O-acylgalactosyl group is replaced by a hydrogen. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a monosaccharide derivative and an organic heterotricyclic compound.
10569	4.5650873 4.7894764 -2.6297722 -2.442044 -4.440781 -3.1837423 -5.687369 -0.66738963 -0.5273683 6.327893 6.030326 -7.1701727 -0.5283358 10.323564 3.3060386 0.38629043 7.9446087 -1.8998965 -6.1505 5.2707095 -5.176179 -8.384029 -7.847206 -0.72977793 -6.4043837 1.9022521 -0.68270767 12.129739 -0.9961479 -5.9553514 1.7333108 -0.32456833 -1.7013888 6.1755395 8.803363 1.1666601 -0.0037217233 2.5012825 -3.7668948 1.6852878 -4.958126 2.9023027 11.848629 -2.1549332 -2.0706236 -2.5851743 3.360381 -2.2677588 -2.9067693 3.534303 6.731006 -4.0110373 3.1218917 0.8568038 1.1740882 6.113035 0.9643958 4.8078613 -0.68220043 -0.7220091 5.141032 -7.3293176 -2.7489872 9.805529 -3.3156395 -1.2896519 2.408248 3.6924398 1.1029496 -2.064657 -3.0300534 2.9350889 -6.0686955 -3.0203335 2.5974288 -3.9148793 -0.5158323 9.030668 3.8916345 5.616674 -2.9102492 -1.3082584 -0.4993221 6.6990623 3.0572202 -5.7048335 1.7700456 -4.349022 11.590949 -3.2058327 1.2733796 -2.0749712 -3.008221 2.734966 -1.4255036 6.4505963 -0.70870376 2.2631817 -6.0769515 -1.8896358 0.2671755 -9.427167 -5.6111355 0.25129926 3.834108 2.8467617 -5.837003 -6.754503 -3.466388 5.7572412 -5.743706 1.6245626 0.30484474 -0.18341823 5.2608447 -3.4646807 0.5230364 -1.1007595 4.2716603 6.625964 1.7327589 2.575777 -2.6632042 -1.2212594 6.5243573 -8.284684 8.039538 3.573447 -2.2596896 5.16023 3.3972464 2.1207776 -9.142761 0.9049374 6.68534 3.3358366 1.4464765 2.5966427 7.7741103 5.6714687 -4.430793 0.89454967 -0.58280694 3.717187 0.88744766 -7.0004807 -5.293939 3.3171878 -2.785603 0.5132744 -4.4608097 -2.8396206 -7.080803 3.1484427 4.36337 -2.5559332 4.0587196 3.827845 4.0720577 -3.5218103 -2.9082713 1.6594149 -4.237343 -3.404183 -8.095914 -1.2820908 6.3967834 2.1572297 -3.7208867 -3.5622764 -0.4039238 3.4962869 1.083771 1.2450006 -2.1861932 -2.9835417 -1.722486 5.637865 -3.0716481 0.36328384 -0.8045385 2.9806437 -6.026286 -0.445874 4.4829583 -0.10333893 -5.232153 2.907583 0.3220457 2.6873832 6.5789275 4.614551 3.9760325 -5.4703946 1.066765 -0.6636001 6.000838 -0.957634 1.8983871 2.1910393 2.1397448 -0.10131143 4.3641005 7.5086546 1.159976 3.6544294 4.9246426 -1.4655912 2.8653371 5.1066837 1.0856354 -0.3561219 -4.3498096 -3.9977705 3.230821 1.1678483 -0.8642956 -2.7574153 0.49538437 1.9015661 4.977313 -4.5539727 -4.253779 -0.901193 -1.2834381 -6.132729 -1.0596064 1.9819382 0.015800923 4.5807033 -0.49151745 1.5026202 3.4464316 -4.397342 4.2163258 2.9893937 2.2528982 0.122193106 -0.24322265 -7.9483604 -5.3212533 0.07848768 -3.7777524 1.8876209 -4.812052 -2.2839267 0.14372675 4.24442 -3.987364 -4.5126996 2.564589 2.1801455 -0.5908213 0.7624835 -0.34106395 5.444311 4.4873414 -2.6902592 2.7040658 -0.611023 -6.3994875 1.509984 -5.477512 0.47427565 -4.863165 -3.1417072 3.1259298 -0.9633104 4.354024 -0.22183669 0.8034632 -0.9181522 -3.281168 9.245625 5.292962 -3.2887697 -0.34533548 2.252868 -1.9914654 -5.390356 -9.693409 -2.0043356 -0.33540478 1.9989064 1.5168334 -4.8880634 -7.923975 0.53995013 5.797169 2.7061212 4.5386996 0.037484683 9.088569 1.3627292 -4.2278976 -10.5068445 0.7926472 -3.0905955 0.58245957 5.6889725	Abietic acid is an abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. It has a role as a plant metabolite. It is an abietane diterpenoid and a monocarboxylic acid. It is a conjugate acid of an abietate.
612831	-1.4363555 3.5602276 -3.4528213 -4.717873 -1.1832086 -7.4673257 -5.8701158 0.10779214 1.3856472 -2.6454437 9.0978775 -8.8597765 1.5692244 11.584239 5.463615 1.0614227 8.578103 0.25323272 -15.327945 6.6289444 -2.4879344 -7.551281 4.4033403 -7.5058603 1.1630691 -2.7588434 -0.13405249 10.932136 -1.8851941 -3.1251755 -0.040625304 -4.241601 6.7356734 8.574555 1.1856997 8.233695 1.0792346 3.328158 2.578018 -0.030339664 -2.6796503 -0.06569208 -1.7889881 -11.457242 1.7861747 -3.412814 6.9608474 -6.422042 2.922543 7.411399 6.7166853 -0.5246859 5.176456 7.09339 0.8751714 4.2584643 -7.258025 -4.813031 -4.659461 -2.441049 -2.5778468 -2.4196217 -1.5957403 4.69565 -1.778609 -1.4172435 2.7990155 5.1346755 -1.107136 6.575709 4.4696226 1.6066884 -3.1300113 -1.1132561 -3.7790608 -4.134274 -7.7148075 9.6470995 12.246327 11.76255 -0.32942915 -7.3120146 -1.9629433 1.7646694 1.4341481 -3.108865 -4.2978263 -1.8175335 11.402101 -2.4128368 -2.965855 -3.3015754 0.85846585 3.1220448 0.8840585 4.733226 2.2310686 2.5675898 -5.5336223 -0.28280395 3.663794 -9.116279 -10.101484 -4.164313 2.7116604 1.2330289 -0.8683382 -5.977837 1.626787 -0.36952424 -3.4557211 -3.2169104 -4.4348793 -1.043159 5.204923 -3.0341487 2.7738864 0.888422 0.52520347 5.7573733 5.15653 -3.4257832 -5.097559 -3.734601 7.3852644 -7.1490817 8.412903 2.6234138 -4.016303 2.386009 4.6414614 -0.7300863 -12.70087 4.894006 10.635535 5.50009 -1.4868476 -2.328932 7.721902 9.39186 -3.378341 -3.7749712 -6.1232576 2.1955116 9.232006 -10.777837 -4.035977 3.144407 -6.6546173 0.46467108 6.8121943 -1.2960739 -15.781103 3.2939975 -1.4602801 2.8087347 9.301202 0.53546405 -0.5549615 -7.855572 -5.9032717 -0.005743826 -3.2364993 -3.0709407 7.6868553 -7.0390944 14.058665 8.15981 -6.0916 -4.063021 -0.5191661 3.6276698 8.196769 -2.5337315 2.4724863 -2.1009274 5.4917836 1.8369263 -3.9186082 0.84490746 5.6771784 -1.4769828 -7.6708107 -3.7750812 4.770676 -3.341707 -10.186996 5.4457912 0.26344237 3.2010493 6.03316 1.56932 1.6325788 -1.0547466 -7.5041623 -1.9736607 4.053463 -6.118997 -0.55005777 -2.3435736 0.9040381 -7.502963 3.7923305 3.8218138 -1.8846424 -0.74926406 -0.074767455 -0.6244002 6.1370077 3.4096744 -4.3688297 7.1749167 2.0007944 -0.79176825 5.401325 -0.3795322 -2.6150656 3.1418698 0.8363118 -1.0227106 3.764113 -5.5667276 -6.778447 1.8026965 -6.8549557 -1.7756134 6.8763437 -6.2275753 2.2530966 -5.7662835 7.3098254 10.215457 -0.07157624 -2.426858 -1.7163184 2.4152868 -0.7521051 -0.07266173 -1.1553715 0.92374164 0.4931264 -4.6660333 -2.9960344 1.3899064 -0.17085311 -2.5875225 4.993789 1.8763831 -3.3449562 1.0302385 0.8087382 5.205345 3.85819 -2.2689857 -4.946262 -2.8063543 3.4531333 -4.3549767 4.4129734 -6.028329 -0.26678017 -6.0321274 -3.7958267 3.4027853 -6.622844 0.3291794 -0.45832098 2.4523973 1.1424444 3.1660266 5.0671506 -4.61653 3.7495742 12.418322 7.975303 -6.2266626 3.6014297 6.5561357 0.07153555 -1.3857547 -12.380523 -5.334217 -7.435695 5.8419113 5.259077 -3.291512 5.884285 -0.4040017 4.2774673 -3.5009136 3.1928144 2.2111464 6.19716 -5.438532 2.8930798 -4.901446 3.1243598 0.6434102 1.5498204 4.8615503	Dihydrogeodin is a member of the class of benzophenones that is sulochrin in which the hydrogens at positions 3 and 5 are substituted by chloro groups. It is isolated from several Aspergillus species. It has a role as an Aspergillus metabolite. It is a member of phenols, a methyl ester, a member of benzophenones, a dichlorobenzene and an aromatic ether. It derives from a sulochrin. It is a conjugate acid of a dihydrogeodin(2-).
24778900	8.593189 16.52148 5.242171 -13.411035 3.1791198 -12.845932 -10.551725 7.0331507 -16.233757 13.306321 25.264011 -14.661219 8.362142 3.2256808 1.903683 -9.907976 4.7387443 14.346706 -27.4993 3.565632 -5.871391 -6.7179594 0.59521306 -21.082016 -13.087347 14.200806 0.906488 25.727291 -12.483048 -15.634323 0.37539917 -13.113078 -7.998436 10.32918 26.314083 15.853524 -4.5133934 28.495872 -1.6191444 12.783293 -1.3256904 -19.109665 -6.1712584 -7.6423035 -22.911676 5.0553346 1.105692 4.0114126 -4.5523067 8.599639 21.31472 8.541143 17.432262 10.18976 11.843857 -16.393875 -1.2749115 -0.6822694 -2.5476825 -10.784552 -0.2920853 -22.926508 1.3774899 27.75169 8.824058 4.0090876 3.795648 -3.4301624 13.382476 -15.819728 4.454452 -1.8171304 -11.959516 9.5434065 -2.3294194 7.287824 -10.698183 17.280521 8.029428 7.729235 -10.898127 0.3799405 2.6868565 19.18643 3.819864 -0.6921563 5.020367 4.901287 27.588837 -16.822866 2.9796798 9.43062 18.843554 -6.2195244 -6.0683904 -0.68371665 6.0759864 0.4869422 10.492757 12.747822 12.267264 7.0144167 -10.5181055 -1.7376211 -23.052893 10.558771 1.7856085 -3.215597 11.465755 22.264912 -13.244558 4.453459 -25.53601 -7.6564336 3.7384226 9.092828 -13.208619 12.637357 14.631527 19.022533 31.784311 1.9374204 -4.0487137 1.4908583 17.256117 -46.57238 24.360891 32.44584 -4.20043 24.545935 24.086388 -17.82411 -11.357079 8.965879 19.25479 -5.143261 10.674015 3.4468164 29.802155 7.7654967 -10.885499 1.7606133 3.6295006 9.708757 25.409542 -35.146828 -6.476605 26.85803 -20.735334 -0.56732523 4.095978 -1.555041 -24.274649 4.5094757 -9.1698 8.400811 5.450851 24.143806 36.14521 -6.443098 -24.005867 12.764252 -10.390019 -14.675117 22.16009 0.4713652 9.062915 24.65908 -11.218793 16.17986 9.958055 21.4342 -1.1869693 7.0705314 -2.66795 1.3225951 33.934402 8.632313 -19.123072 -19.299566 1.8177923 6.7712755 -11.223969 -3.7544148 16.774462 7.3982077 -9.191134 0.79747856 9.516042 16.37057 7.297039 30.253395 -0.23084953 -4.261447 3.2467372 6.7344856 9.585788 12.641175 10.483959 6.2607136 -9.927191 0.43032074 6.873505 3.2978172 10.009718 -10.68873 1.8974731 -6.5348063 5.757941 0.34092832 -11.369406 1.3679588 12.64864 -20.498453 1.6537387 -3.4594889 -3.1882036 -7.4973392 21.081488 -8.053673 -8.842426 19.012524 -14.445454 8.293368 -38.74956 5.7886424 -16.854591 -2.648104 -9.971779 12.603768 11.037955 7.5309067 -6.74574 -14.894728 7.3647146 1.8530421 27.107607 -5.20414 -17.049524 -7.925376 -3.8509195 -2.618998 6.991483 -8.2158 4.2911835 8.933901 -1.2830143 -0.527299 -6.995945 23.877897 15.155923 4.1103883 -0.4131282 2.2135599 7.6699166 -8.521938 17.699986 -12.145419 -17.626247 -12.368119 10.283971 -12.0044985 -5.422334 -12.094628 14.355797 1.5378358 8.61139 -11.22345 18.382027 -7.5266795 -12.785543 -4.7628846 4.7975264 4.4281425 2.3250825 30.22219 -4.593239 -5.7753067 17.826097 -10.478554 -10.484164 5.0491896 -10.801826 1.291449 18.234205 14.397034 6.282422 -10.800665 13.812245 13.214314 16.08523 6.60622 13.466759 -4.4827256 13.498668 -9.446114 3.7104955 5.300218 5.290007 8.965849	1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:6 in which the acyl groups at C-1 and C-2 are (11Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a cis-vaccenic acid and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
10047486	0.11825682 5.813135 -5.201261 -0.8221482 -4.10518 -6.349145 -6.176135 0.92557096 3.0071423 8.274835 -0.7146983 -5.3955727 -0.772653 14.231925 2.4141128 -1.0278203 7.4313545 -2.4183307 -14.273365 6.8410587 -6.7158623 -11.872479 -6.931256 -2.3219218 -4.73195 1.8721293 0.33134302 10.56975 -0.7138899 -6.954004 0.88213485 -4.1841674 -0.33718404 8.119304 10.363325 1.899861 -2.4065695 4.997373 -5.9380803 -0.7723402 -1.3351674 3.0397804 6.64821 -5.2331624 -3.3442922 -7.0032005 2.3509653 1.7367952 1.1463755 9.590898 7.8785486 -5.463153 7.8707747 1.9633347 2.7566812 1.2402818 -1.3867718 -0.29733017 -2.9655013 -1.5965226 4.288477 -4.223741 -2.1659162 8.270089 -3.5188901 -1.787523 3.264703 10.394465 0.048232332 -4.281735 -2.8790972 6.716846 -8.088029 -4.244831 2.5524771 -6.257885 -5.863451 9.391947 5.914054 8.443414 -1.0713775 -0.97905433 2.6716826 7.1727905 1.5748978 -4.1649375 6.6908 -4.2384186 11.960775 -6.5293508 -0.70294434 1.7104625 0.21703063 0.51515204 -3.6820881 5.776969 0.010395348 5.479995 -5.1233597 -3.094192 -0.85097325 -7.8763847 -9.29867 0.25873563 10.83821 1.6698351 0.2689237 -6.3782134 -3.6389024 5.502171 -5.7643504 -2.4952204 -2.112893 -3.0974455 8.886026 -5.4722376 3.7772415 0.6001755 5.586364 6.371928 4.6703987 0.6594542 -7.867655 -2.6476722 9.42315 -13.757527 13.369035 3.3130538 -2.552925 8.7238245 9.912332 1.8361393 -10.418967 5.5308585 13.278277 3.6852713 4.3170085 3.085764 8.334849 12.652552 -4.7910395 -1.7893937 -3.8990562 3.8973925 9.3124275 -5.0741005 -5.2304773 5.88416 -9.663382 0.82005644 1.3780153 -2.818412 -16.26005 3.5036678 0.7144911 -4.4981084 10.721391 4.506211 5.8007183 -7.5511594 -6.815189 2.504333 -7.6515145 -4.0016394 -0.24889244 -2.8642788 11.113947 5.4488826 -10.331687 -4.2005863 -0.30206004 8.180067 4.4597144 0.07431002 -1.6918074 -6.481326 3.536294 10.209016 -2.4594097 1.3580043 1.6131994 3.9765172 -6.0609107 -1.9235401 4.586659 -5.6041336 -6.550493 4.649536 3.4424796 3.8466368 7.0885 5.5501876 0.054036506 -1.7607356 -0.52123463 0.75586665 5.45013 0.9075447 1.6307741 4.268311 1.6084394 -7.085979 4.0469623 9.253357 0.99284446 3.2102616 3.810932 -5.327692 3.9460545 4.8058352 2.5472465 3.7276618 -0.4130081 -4.033925 1.0893184 2.902687 -2.3029358 0.9734014 -1.0588199 -5.4659514 1.4621049 -9.007005 -3.2411878 2.3504243 -8.278927 -8.301181 -2.1991277 -0.22042893 -0.22966997 -0.9873565 3.9802346 5.865641 4.4770274 -3.542938 -0.0005122274 0.12592945 5.5340815 -0.3658949 -2.1853962 -6.5124173 -4.670086 -2.3901293 -3.92455 1.4212315 -0.4685997 -3.8291533 1.2279191 0.6599791 -3.8787427 -6.076468 5.189386 4.4221416 -4.2713914 2.726775 1.6832889 3.2067747 6.3551283 -7.072385 -0.53026605 0.77292025 -6.0736656 -0.80774695 -8.426907 0.13588963 -7.7227907 -2.347234 2.6580765 -2.1307285 2.6279457 1.5968047 1.4038477 -2.99352 -4.233165 4.6206145 7.0697584 -3.7295446 3.503042 3.1282926 1.4758081 -4.5888295 -10.230432 -3.854215 -2.637998 5.628058 6.4470406 -8.028623 -7.371093 2.4499543 8.435837 4.384122 -1.4701096 -2.4633958 14.433967 -1.9323236 -3.2396843 -11.851826 5.3981595 -3.52791 -1.3154237 7.7797923	Phomacin C is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a cytochalasin, a macrocycle and an organic heterotricyclic compound.
7479	-1.5709735 3.3834994 -2.981695 -0.65814286 0.69994223 -3.0394146 -2.831757 2.0964835 -5.0206985 3.3187525 4.6392937 -4.0086174 1.7174342 4.4628115 3.5612338 -1.6736498 1.7322178 -0.21852572 -6.151455 2.483718 -2.4586353 -1.4228071 -0.04239911 -3.026777 -0.34793857 -0.27166563 -0.29149207 3.791579 0.40982902 -5.096633 0.894787 0.02519831 -0.5549262 2.8373897 3.2701943 3.073101 0.677673 2.8026485 0.27682427 -0.31242493 -0.99449015 0.6974664 1.5888337 -2.8375835 -0.6695677 0.4662143 3.9628918 -3.0473814 -0.18231556 0.96794975 3.9297328 -1.6501563 2.5504198 0.6540211 -0.5534581 -0.28420174 -1.7390296 -2.8433712 -2.2521386 0.24666122 -1.7058555 1.4721628 0.026318528 2.4169767 -2.8519695 2.7652447 0.04492767 -0.8858447 -0.5784635 -1.4689243 -0.15256885 0.24850109 -1.3675727 1.4038678 -1.1123823 -0.44022763 -1.8166428 2.584516 4.367746 3.573494 0.7012401 -1.5694015 0.32291833 -0.004646182 0.58474004 -0.5637443 0.89647543 -0.987569 1.9335766 -1.1648889 -0.48920837 -1.8670096 -0.3633947 -0.2065695 0.15079172 0.14564005 -0.1507033 -0.7316997 -1.4015536 -0.9737324 -1.7448685 -3.256798 -1.3751175 -0.5169709 0.6304929 1.6789002 -0.08210295 -3.035451 0.8921654 -0.13969746 -4.173099 -1.4233521 -4.0695286 -3.4589064 2.497531 -0.76168364 1.8583542 3.2804234 -1.1108468 3.0328338 1.7750432 -0.43367687 -0.803246 -0.20919862 3.8158224 -5.1325474 3.1296473 3.5682054 0.1257526 0.7236512 3.6110806 -0.096695974 -5.2710805 1.0892047 1.6321182 1.8350533 -0.500445 -3.9719386 0.8172592 1.4436433 -1.1986204 0.8041662 -0.23061615 0.7318642 3.6406758 -2.3180127 0.62776107 0.5464284 -2.83474 0.09346377 4.149198 -3.8220522 -6.315356 1.6982012 -0.62002385 -2.2287252 0.4015546 -1.6491687 1.4922332 -3.8759294 -0.39341578 0.668798 -2.4928489 -0.037480418 3.267744 -0.45998454 4.327938 4.1306534 -1.0679922 -0.51720923 0.8000111 1.0078108 3.0466423 1.4695045 1.8710926 -2.386909 2.4170918 -0.27602643 -4.0738044 0.25009158 3.4024136 -0.6455873 -3.5767927 -1.0747718 1.3608825 -1.2480564 -4.2437363 1.5889504 -1.8057798 -1.123476 4.0495906 -0.65889275 0.9561078 0.35222745 -0.48154506 -1.3024222 2.252367 -0.61842227 -0.248121 1.6865188 2.0291367 -4.313164 0.46026903 -0.32380694 1.8385946 1.2423431 1.0632663 -0.69066477 3.1576653 1.2792555 -1.142265 4.382531 3.3992312 -0.072518006 3.0264 0.33861482 0.47713 2.18617 -0.49189913 -1.9426318 -0.051719226 -3.8489861 -4.0624433 -0.68423176 -1.7249333 0.60975766 2.597797 -0.78893375 0.26719287 -1.389527 1.6037307 4.4690847 0.4760482 -0.7659491 -0.4988475 0.71467197 -3.3936915 -1.4696364 -0.094586104 -1.0323415 -0.77058893 -1.3866967 -0.2145704 -0.04852572 -2.2345119 -0.20897965 0.503971 1.0313241 -3.0259042 2.157375 1.4714023 1.7581348 2.4785998 1.3682207 -1.1115348 -0.5896646 2.3502147 -1.9153215 0.34795678 -2.7921855 0.13617349 -0.9987336 -2.7426383 0.5160142 -3.593233 1.2361077 0.90066403 0.5159097 1.2488513 4.158368 -0.24957186 -1.4842647 0.46387488 3.4795668 3.908075 -3.121671 1.3348237 4.1831503 1.8911659 -1.5777335 -5.8224163 -2.8617327 -1.8603966 4.901002 0.5479951 -1.071084 3.6768374 -1.3253576 2.046097 1.446781 -0.07766307 0.43760845 3.0541232 -0.6608803 0.48323578 -2.5903435 1.2742599 1.7958171 1.5900283 0.8977489	4-(dimethylamino)benzaldehyde is a mamber of the class of benzaldehydes carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has a role as a chromogenic compound. It is a member of benzaldehydes, a substituted aniline and a tertiary amino compound.
70788977	-4.8852787 11.609255 3.3844252 -2.513976 -3.3363056 -30.084545 2.48356 0.1404624 14.273021 6.64349 4.0837636 -8.3421955 -11.381102 5.8947415 6.388957 -2.4807775 6.7071543 -10.958961 -33.832397 17.31231 -10.676677 -25.658709 -16.087648 -8.882445 -10.172613 3.4122934 6.2633123 11.278383 -0.3788539 -11.121534 3.3165379 -6.7063007 2.1106014 15.237085 20.48744 4.692373 -7.9573975 16.305117 0.925071 0.41792327 -14.9249 9.373991 2.3258271 1.0602151 -7.8146586 -0.22292566 0.2971375 8.792575 -6.911316 28.077488 12.997725 -2.0093606 14.871594 7.0292716 18.29645 3.5584633 -4.4850016 17.786982 -4.9322643 -5.012412 11.083742 -11.396885 3.8077712 12.343422 -12.808013 0.19540945 11.031374 4.7548213 1.1209904 -8.41937 3.1451616 5.420961 -17.007412 3.862896 -0.749684 -7.8886943 -23.490696 16.276228 3.3857815 7.490712 -14.383511 -12.826705 -7.295581 6.649412 8.733909 -7.782466 9.185856 5.53674 14.88918 -2.2945647 -1.6181283 -1.570432 -1.5949827 9.346542 -3.002568 1.108075 15.585805 0.073084526 -3.6617036 -5.069434 12.164755 -1.7266587 -21.317316 -3.2653663 10.932718 2.3786101 -6.845783 1.4104123 2.081565 10.050326 -13.932888 4.7175093 1.9881717 -2.3230124 20.305037 -11.585829 -5.6323986 10.376911 13.357195 13.410551 10.840617 4.7044883 -16.808456 -8.024706 12.947452 -23.639513 23.359516 14.78948 -15.758897 12.720065 1.3848288 8.899838 -22.002817 23.325392 29.741016 2.1846764 6.464178 -4.5477214 27.614445 18.059711 -9.692009 -1.974005 2.6080987 7.5497518 31.037296 -15.946667 -11.311433 23.071194 -13.712545 1.0398997 8.371105 5.5531373 -14.65419 4.949512 4.507283 7.6583023 26.069794 14.101896 26.996294 -6.5831723 -25.297836 -1.0883628 -15.372925 -0.1927329 5.5195704 -5.36482 37.195072 9.730185 -18.36512 0.33193487 12.280314 15.956807 14.350994 -3.3421388 -5.895421 2.5346942 26.658144 23.674078 -6.1918283 -4.2237897 -12.975441 2.8603685 -16.641848 4.636154 4.3526635 0.2095147 1.5691766 -7.5650954 7.4309177 0.41250816 13.308655 10.243914 7.5134254 6.5195017 3.157518 8.600719 8.993012 3.5124216 3.6124632 1.2205478 -3.063634 -2.7627993 10.035743 18.194126 8.590823 -0.2278844 0.7959173 -1.2539802 1.6089383 11.18218 5.2490363 -3.295859 -9.4478245 -2.4383032 -2.6162438 11.743146 -5.3091836 -3.4078116 8.283955 -5.891322 -2.4168339 2.2803333 -6.174492 15.675194 -10.430442 -12.194545 -12.788566 10.153108 2.5717406 10.31622 1.1413796 6.620336 1.5694168 0.8917935 0.03098578 0.17001995 13.692051 0.5133016 -22.395279 -12.765258 -1.8315961 -0.69569945 -1.8643379 -3.211845 11.123017 0.6928235 2.5150712 -9.931265 -6.910244 -2.4761202 7.77034 6.5600514 -6.623061 9.648493 4.5731792 9.3983 2.3969274 -18.030964 -7.050157 4.497902 -7.364436 -9.990323 3.905078 -1.152077 2.471739 -5.97944 10.030899 7.9925356 14.560156 -4.65813 2.5526643 0.96279794 -0.43926656 4.5840793 22.29105 18.632315 -4.1887016 -10.076419 9.902332 7.4259257 -3.353263 -1.2680357 3.9112053 3.8677557 16.125368 -13.5144205 -6.5816836 -3.4306567 18.169115 4.019206 13.693085 -15.21944 28.116013 -6.2509284 2.4235888 -25.054844 -5.811045 -5.8872976 14.66836 8.727221	Alpha-NeupNAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S is a linear amino trisaccharide consisting of a sialyl residue linked (2->6) to a galactosyl residue that in turn is linked (1->4) to an O-6-sulfated glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
91666414	5.826514 15.42354 4.030651 -8.619256 -0.57418376 -9.364414 -7.8338423 2.967639 -11.934133 11.276518 20.230015 -8.018617 5.1308966 1.80232 3.57484 -5.5055804 7.096106 7.418399 -18.594364 6.3341827 -4.3411994 -5.076599 -1.6287086 -12.659056 -9.829292 7.5986514 3.957587 15.366211 -7.391792 -10.096117 -0.249922 -8.768488 -7.1404424 7.087094 20.323112 11.18333 0.9597466 15.059373 -1.3748232 6.8295016 0.5867651 -11.771032 -4.153581 -4.2986116 -12.525482 4.6459804 1.7773877 2.5833206 -5.155452 6.6410933 14.64648 7.624535 11.406729 7.5815873 6.3660717 -8.663149 -1.3188466 2.3703554 -1.8986175 -8.20346 1.9069161 -13.019923 2.342426 16.398746 3.697267 1.0633026 5.6896725 -1.7579782 7.0864806 -12.103584 5.425119 -0.31999564 -7.2558165 2.7307682 -1.9277847 5.64191 -6.7525625 11.675587 6.293424 4.3771467 -6.363874 -0.7001662 2.7494864 13.061912 3.3493614 -1.4682263 0.7218337 1.9160382 17.171795 -11.305085 1.8288636 3.6608856 10.792387 -3.3658442 -4.793783 -0.058492094 1.789792 0.3894143 2.9769115 5.788253 8.060997 3.8222053 -8.47429 -2.1781797 -10.41649 5.3046484 -1.2183907 0.86173224 6.6118555 12.5658865 -9.362992 -1.2141542 -16.044155 -6.0971456 2.640227 4.0367346 -12.880694 9.5358925 8.489546 11.853221 20.333641 0.18250439 0.017187104 1.4880419 14.171021 -26.804237 16.132626 20.122347 -7.2547965 17.866493 14.134749 -9.327367 -8.2616005 6.544878 13.999824 -5.7818723 5.4986725 -0.35568643 18.928267 7.482803 -3.3104038 -1.4289094 3.903592 7.9149513 15.308594 -22.036406 -3.2662494 17.847113 -12.899562 -0.5143697 1.5006199 -1.5598454 -15.011847 2.5982218 -3.8591206 3.1208062 3.0971606 14.820629 21.076078 -6.459276 -15.644353 6.862599 -5.0590835 -6.9208026 15.662906 -0.49747455 6.438891 12.973821 -8.504645 7.903456 1.534767 11.4524975 1.2037106 2.7023654 -1.0347337 1.7491603 19.336012 6.3762655 -7.4682302 -8.037435 -0.28953946 4.1847644 -7.1460443 0.09697773 10.4109535 3.0629628 -3.0563438 -1.997442 6.1478324 8.437972 3.5327048 16.398895 1.4171624 -1.8098179 2.3505661 7.8873215 9.646297 4.8945484 5.3616953 3.2236087 -2.1801262 0.6847884 5.1995707 3.2390122 6.3635006 -5.7926674 0.17603135 -6.5527544 4.5143685 -0.3340124 -4.4257727 2.5202076 8.622062 -11.75218 2.8439555 -2.6801207 1.293848 -7.709284 10.605765 -5.607278 -5.562186 13.215787 -8.1608095 5.800823 -22.272827 4.650886 -11.634056 -1.270798 -5.705841 6.2813463 6.6896105 4.307657 -2.360523 -9.057687 5.0236235 -0.112632655 15.5091095 -4.2014713 -11.921581 -8.784634 -0.5999297 -0.91073567 3.5944583 -5.9981847 3.9624429 6.1152716 -3.9477036 -0.14936142 -4.128425 17.472094 13.4295225 3.924072 0.6016772 1.6375165 5.1637177 -7.553133 13.276741 -6.1713142 -11.991056 -7.454621 7.1573887 -7.4284606 -4.6084585 -6.4519515 6.1311817 1.008444 10.064175 -3.5136182 13.037436 -5.8539634 -6.2316775 -0.17417243 1.0044343 0.07568184 2.4241307 19.122496 -1.1921396 -2.1690876 11.001918 -4.3118653 -6.5926557 7.2992415 -6.682123 3.2638474 12.910966 8.318842 2.290229 -6.893668 9.981883 7.762311 7.843917 0.9127303 8.500381 -3.2534168 7.5801525 -3.7002347 0.0045327097 3.2843177 2.2530055 4.02314	N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl; major species at pH 7.3. It is a conjugate base of a N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine.
24502	1.0344799 1.9973204 -0.14312178 0.12574306 -4.0956416 -0.92459416 0.6590477 1.468946 -0.5647007 2.5848722 4.120156 -1.9138572 1.8555732 0.17471734 0.84811187 -3.4980984 -0.07312599 -0.9129762 -3.162077 1.7314099 -3.4840252 -1.458647 -3.464965 0.20069611 -3.415127 0.49691948 -1.6082152 0.6243765 -0.92954445 -3.0345194 -2.5911677 -1.5309296 0.8575475 2.7833211 2.354629 0.5716211 -0.012673268 -0.029722512 2.613513 2.127536 -2.0703254 -1.9754381 0.34687054 -0.6567011 -0.5354979 2.008872 2.865821 -2.5724869 -5.1008835 -3.0810916 4.92689 -1.1288762 1.7765709 2.9128628 2.639344 2.9487474 -0.5064446 -0.62458026 -1.9403063 0.14356892 2.8448565 -0.5661739 -1.2997861 0.21304893 -1.6824998 1.9246863 1.9540672 1.2164801 -0.30036533 0.019724946 1.2617571 -0.2201969 -3.0014577 -1.181074 -0.9742445 -1.3421438 -0.7742147 -0.50725377 2.1668923 2.147248 -0.8542361 -2.5151913 -0.66255563 1.9780802 -0.71268994 -1.5363197 -0.050737873 1.9843569 1.5359037 0.89839053 -0.6485631 -0.6250801 -0.4665464 -0.11361229 -2.7381577 1.7250841 4.096199 -2.0253308 -1.0960112 -0.0044689514 2.6538517 -1.0748978 -2.0894344 0.27526575 -0.6042744 -1.0487103 1.0756747 0.18157166 0.38643396 2.5678842 -1.9584131 1.0090289 0.18807693 0.2027757 0.25987023 3.1856918 -1.1323274 -3.7026775 1.912801 0.52902454 1.4130007 -2.3133001 -3.0207264 -1.1889535 -0.72145855 -1.5929407 2.6287005 0.78666306 0.8663689 1.0556768 0.8528604 -1.1363195 -1.9944905 0.13566029 2.0452094 0.16429892 4.143568 -0.6821383 3.0965142 0.2632606 0.9373919 0.70932597 1.0684304 1.7017565 2.7395194 -1.1244915 -2.3077588 3.6634178 1.33398 -1.8350424 0.32326394 -0.5894264 -2.3178275 -1.5148202 0.6792525 0.8731023 1.9371201 0.46088493 -0.2142936 0.7694731 0.35503304 1.0914683 -2.5791502 1.5525448 1.3078313 -3.7909596 3.683104 2.0140111 -3.0250778 0.6196306 1.1330919 -0.020045578 0.6135416 -0.34693137 1.7354294 -0.46998382 2.7752006 1.0696846 1.8383533 -0.13194185 -0.6946871 1.0722177 -1.3411398 -1.5524728 -1.2500441 0.49808466 -3.5174303 2.3786132 2.3291104 -0.44602895 3.534445 3.3477764 1.4137833 0.45356962 -0.55802035 1.4714881 3.1873424 -1.3234179 1.1270484 -0.47758472 -2.2078807 -1.548862 2.8472 4.370831 -0.6981409 -0.19774696 0.8762913 -0.83351254 1.7304313 2.270357 -1.3414829 2.5708826 1.6457254 0.951934 3.0421243 -1.3814914 -1.9411044 1.056924 1.5587058 2.8702853 2.4904463 -3.7961087 -0.8109941 2.045348 -2.838742 -2.280093 1.2578123 -2.5231144 0.7444434 -0.65185636 0.51712906 3.3922286 1.5119267 0.800739 2.2957494 0.12357184 -0.3288148 -0.08558166 0.7685201 -0.41273537 1.5002255 -2.48194 -2.9134867 0.57154644 -1.1183082 -1.6683093 2.8095007 1.1961814 -3.0022736 -0.6456107 1.2176787 0.84035254 3.007335 2.5296736 0.35784328 1.067146 -0.3052927 -1.1741792 0.98620534 -1.2350688 1.1854455 0.2967472 -1.1687715 0.74341977 0.27376363 -2.072197 0.33773023 1.0580064 3.2811508 0.13571271 0.6257289 2.1216824 2.0276268 2.6100461 2.2775548 -1.3810356 3.1345198 1.8299004 -0.54581857 -0.6292676 0.3435567 -1.978518 -3.9527843 0.26124203 4.9873877 -2.1488285 -2.0717745 1.0611532 0.4982333 2.0439343 5.214385 -1.1123435 1.8188081 -2.4484174 1.8018941 -0.560126 -1.1171494 2.2609072 2.6344705 -1.6299165	Potassium dichromate is a potassium salt that is the dipotassium salt of dichromic acid. It has a role as an oxidising agent, an allergen and a sensitiser. It contains a dichromate(2-).
72551571	9.759491 21.226479 7.958643 -11.745004 7.0683546 -25.934076 -5.8085046 19.171835 1.7483885 16.18422 20.533453 -17.465143 0.14909926 5.038267 4.848336 -13.423341 5.6534104 3.2916255 -35.35036 11.062608 -22.995659 -20.609333 -17.98184 -23.942724 -17.909746 12.40877 5.1629972 22.881805 -11.671413 -18.871418 -1.377181 -6.2706385 1.6511952 18.364536 23.174006 12.178331 1.527582 27.094501 -1.3981823 10.343279 -14.282791 -6.3864646 -3.824404 -9.215089 -22.958796 2.534572 7.0057015 1.0172637 -5.2715235 10.431542 26.630655 1.4113097 17.693094 14.049131 20.655926 -10.011918 3.3011794 -3.1332107 -8.196503 -13.521512 5.0779734 -17.82701 8.4514475 19.927448 0.5688815 -0.22039816 7.520378 0.8432628 8.289128 -0.7500341 1.7324929 6.291128 -22.089344 10.071193 -3.215135 2.85261 -19.885347 10.699936 7.909346 6.7091446 -12.184336 -12.208702 -1.0032588 12.248071 4.0192347 -2.7358165 13.125299 10.073063 22.24144 -12.676769 -2.583377 3.7376375 11.015388 2.4307413 -8.290825 -0.43294498 15.967187 -2.2245076 8.403891 7.3670745 12.49751 10.69832 -13.813546 -2.293163 -8.940183 0.012109175 1.4261456 -2.602299 11.05209 26.897423 -21.069225 -1.62539 -18.3684 -3.5456264 15.366109 0.72242147 -4.252812 2.9877772 17.280245 18.937527 27.201069 -1.6673706 -26.156706 -1.4084888 14.70761 -33.4859 32.73855 22.920658 -2.1805942 25.354504 20.037857 -5.470934 -19.699535 20.776554 28.659273 -0.035570934 10.6016 0.92683136 34.517334 16.006882 -4.048327 -5.305697 4.145716 19.77043 32.276516 -31.971643 -7.1503468 32.095917 -26.785944 3.0706637 15.406776 1.419452 -26.846882 2.6840413 -8.250418 6.9381742 20.278244 25.704168 31.490915 -11.646233 -20.712746 5.312905 -22.589838 -15.4613495 14.344984 -11.756354 28.430704 18.043547 -21.670927 3.8722084 9.164677 17.326944 10.583382 -5.6808276 0.23885854 -6.732034 31.499199 12.705997 -6.008601 -13.212216 3.2217035 0.57638645 -10.284203 -2.627606 16.281744 3.430241 -5.5913897 -2.7374444 6.2599225 5.2450905 15.613579 21.022022 1.0271275 -3.6866922 -8.019758 5.8134375 4.6044836 0.9525852 0.47531852 -0.76770705 -13.856963 -11.084215 13.206245 18.635132 3.7226725 -1.1186802 3.4169128 -2.968792 13.707068 13.3277645 -0.88584125 2.7849102 4.0449715 -3.3187923 0.59033084 8.771186 -7.844369 4.004256 18.284904 -2.5391726 -4.547003 -1.7291414 -13.064847 10.35048 -27.789944 -7.8819156 -7.279218 -0.0899196 -3.331942 1.9336113 -0.36109462 14.022475 -8.858263 -10.087946 2.6531456 2.0776386 25.401651 -5.823787 -5.409094 -5.198 6.8751445 -1.5754653 0.0070433766 -8.445359 13.871335 1.0742693 4.2679105 -6.7978425 -6.2362843 5.179943 18.644285 7.195562 4.796182 0.8972041 -1.4769185 5.6050873 10.160635 -22.786257 -9.181324 -8.199877 0.87935007 -12.70524 -3.6405277 -6.1433296 10.185445 -3.2479024 6.578437 -0.040238798 14.676602 -8.738219 -3.8293295 4.121834 15.897615 2.0304492 21.303316 12.215121 -3.0626185 -14.875663 4.7080126 0.42015913 -1.7582351 -5.6814394 -10.882607 -1.2831763 18.286085 -4.8530364 1.3155972 -9.573765 12.152257 -0.8505988 22.107351 2.3905904 17.353245 -6.4938254 6.9819255 -19.838814 1.1526042 9.376894 7.993969 10.993286	(11Z)-3-oxooctadecenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxooctadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11Z)-3-oxooctadecenoyl-CoA.
24821	5.312002 7.9299326 -0.14243858 -0.64096326 -0.5954144 -3.5048947 -2.3614805 1.1088498 1.4162842 3.9610302 7.5471354 -4.4809637 -1.2496768 0.23689854 -1.0373468 -3.583025 -3.6909819 -1.5176349 -2.279967 3.0581846 -4.8054495 -0.9323664 -2.9277236 -0.024331378 -4.5218663 -0.15789261 -0.77095366 -0.70807064 -1.5014853 -2.158216 -3.171789 -3.1519501 0.7277876 0.67268664 1.6986226 1.7923188 -1.1242142 5.9516234 0.3802258 6.374323 -4.185359 -5.5228567 -3.1102905 1.9803914 1.4289839 4.0447493 5.710429 -5.909616 -6.2714534 -3.6891127 6.42275 -1.3599724 3.9738348 4.564521 4.585199 0.20158398 2.2413707 0.87670213 -5.8025665 0.79201555 6.449879 -1.4225148 -0.043776307 -1.5241396 1.487062 2.3337433 4.0837107 6.284781 -1.7146543 -0.50639033 1.2538633 -5.7050257 -1.0697225 -0.021741215 0.41854513 -5.1765375 1.6163497 -0.61869425 9.414374 -0.50762665 -1.7032378 -7.3046417 -6.0959196 0.906801 0.2645874 -6.3734517 0.28599393 5.2933326 1.7027752 4.8657203 -0.861192 0.11024794 -2.2581253 0.34467202 -5.8205853 3.1522307 6.356241 -3.9286208 0.2460542 1.0337037 2.9989595 0.27454296 -3.72961 -0.51144886 -4.1845202 -2.1915162 1.6165335 0.029205635 5.2400727 -2.6549556 -6.4802723 1.7073232 4.392937 1.7942573 3.607924 0.80090916 -6.6617694 -4.954329 -0.47421622 0.5678791 6.2677374 -2.2221444 -5.8786864 -5.378576 1.2537363 0.08588116 3.318473 2.4455535 -1.5361362 0.8264148 -3.629607 -3.531824 -1.7455822 1.068461 -1.2545545 1.1998729 7.228863 -5.2039623 3.7469368 -1.091268 2.971543 -0.7848157 -1.1910899 1.655551 4.8205304 1.4882163 0.15099072 8.335078 1.9696785 -0.15563987 1.8178873 -2.1948206 -1.889056 -4.205369 1.1566277 2.9390936 4.3730936 0.7555247 -2.3433833 5.5615306 -2.1870396 0.6451467 -5.482575 2.2040982 2.3253343 -4.8823357 4.871457 3.491099 -5.6786723 -2.9277482 3.5516264 1.0354774 2.8378308 -3.2063887 4.02898 -0.091722615 8.349667 5.201501 0.616774 -0.20818417 -0.4806477 0.77855 -3.0253172 -4.600732 -2.1345603 1.7534533 -4.536214 3.5598903 5.9702897 -0.2040877 3.3954518 6.663914 -1.6824956 1.2367344 -9.254335 0.91269624 3.9576283 -1.27357 -0.23170698 1.0250833 -5.8045907 -4.0016174 4.3533545 5.86613 0.87262344 -1.2963656 3.3729918 0.5226757 3.4667585 7.2185855 -4.2818832 3.5847397 -0.69504917 2.6879106 1.1483122 -3.8117352 -0.8358885 -0.054740056 -0.9177265 0.08490527 0.28593808 -5.5300684 -0.72477853 1.6907148 -1.127108 -6.113552 7.401715 -6.5667677 3.738571 -4.415152 2.8058605 6.210893 2.5561662 5.4900875 3.3475718 1.8884703 -2.6785438 2.69958 2.3832593 2.078279 5.201801 -5.9204807 -6.04682 2.5896993 1.9503464 -2.1028218 5.8405066 2.382957 -5.018453 0.83042264 -0.089681625 4.6473246 5.4028196 1.3915424 -4.332128 -2.1782014 2.8068087 -6.5581436 3.9495463 -2.9030538 4.894536 -0.28459162 4.0061336 0.9503542 -0.013325332 -2.505182 -0.07961316 1.6111293 4.9240346 3.2511234 4.030537 3.32248 6.956957 5.632866 8.927648 -3.5028844 7.5911574 -1.859402 -0.5213186 -0.15691897 -3.599323 -4.742218 -6.7447944 1.7540858 6.5725265 -5.8303194 -0.5060628 -0.9303414 -1.6086042 0.58810186 9.387142 -2.3032224 4.6897364 -6.094916 4.413068 -3.6280222 -3.4696684 1.531013 6.36376 -2.0273929	Cobalt dinitrate hexahydrate is a hydrate that is the hexahydrate form of cobalt dinitrate. It is a hydrate, a cobalt salt and an inorganic nitrate salt. It contains a cobalt dinitrate.
53262867	-4.354965 3.971765 -1.7456481 -3.0011234 1.1623012 -8.794308 -7.157329 0.50099087 -2.8368049 1.2797987 8.954579 -8.430604 1.2068543 13.61952 8.544317 -0.020524444 4.9703865 0.9759009 -12.335747 7.126417 -2.8565056 -3.7594664 2.7120857 -6.585824 1.537484 -1.6679511 -2.0946317 9.839548 -2.338898 -2.5006156 0.027507782 -0.6954414 4.492381 4.2684026 -0.046181254 5.4622784 0.76743114 1.678702 1.41159 -2.7421072 -1.5532792 3.7697055 -0.20680293 -7.876194 2.298887 -5.484687 10.182801 -6.6043196 2.8398204 6.5872293 7.610257 -1.2659466 3.8525026 4.089551 -3.1276913 2.2809274 -6.803317 -5.0711536 -5.961574 -2.0989656 -3.8864827 -2.245874 -3.0383859 3.4452357 0.18628496 -1.5473443 -0.29491755 0.8757106 -2.6393852 6.8242707 3.1704354 0.12562548 -0.7459947 1.8096702 -2.5483513 -3.9973993 -7.8082886 12.1016035 8.562377 9.6547165 1.6007754 -4.9102955 0.056427896 -0.8318884 -0.3352666 -1.9180725 -1.059261 -6.1289315 12.34094 -2.9157028 -2.7142394 -8.827379 0.41575038 0.052953213 4.0766554 2.8590007 0.9491586 0.6504909 -5.6908855 0.041849032 -0.9221961 -8.551776 -7.5570774 -3.60293 5.184975 2.8038294 -1.0830426 -7.348174 2.928151 -0.66739255 -4.4031153 -4.4036803 -5.0462646 -1.8385636 8.578443 -4.747179 2.8903866 -0.96141845 1.4193813 6.206587 4.2053137 0.368752 -5.288927 -0.789008 10.700823 -8.104671 5.1193404 5.5511518 -5.0573196 0.9935871 3.914939 1.690643 -9.936382 0.19124871 9.929555 6.801048 -3.4953642 -5.1481237 2.659586 7.4631615 -4.7541404 -1.1426177 -3.1797752 4.3389587 11.951597 -8.796416 -2.29793 -0.8024652 -7.189182 3.0798411 11.969096 -5.8748655 -17.506746 4.6537232 -4.1605477 4.082596 5.805872 0.22661312 0.1700073 -10.172865 -3.7565985 0.17137007 -2.6284282 -2.7855208 10.515931 -3.8835602 12.975437 6.3366113 -2.8032413 -5.029062 0.57620126 0.75206316 7.217113 -2.1917255 4.013952 -3.4189725 4.891916 1.046477 -6.556399 1.8797357 7.3289914 -1.2724648 -8.84783 -4.291573 5.1039367 -2.454479 -8.885269 4.6071234 -1.5582671 2.1042373 4.7586365 -2.726219 1.377667 -1.6453594 -8.263869 -1.6954794 4.599702 -3.399325 -0.94571763 -1.5799755 3.7182796 -9.949237 3.2709455 2.803953 0.32972392 -0.04931262 -1.6254206 -1.6449518 7.0293517 3.030488 -2.6631913 9.144634 0.14785711 -0.19549784 5.3178515 0.67981166 -2.0608683 6.1086354 0.23809141 -4.588968 4.2654243 -10.385306 -5.964795 -1.9271717 -8.461287 -1.1584227 9.3976 -3.131501 1.96325 -5.6950903 4.538086 11.646498 2.441957 -3.183066 -4.1310134 0.10803185 -4.3558407 -0.09408364 0.40096512 -3.0729134 -0.6517141 -6.27668 -4.966043 -0.41273594 1.1022233 -3.2208834 4.1197453 -1.7170604 -3.150888 2.6361556 -0.83214074 7.2248564 6.280985 -0.5887163 -3.5826664 -1.3303838 2.5462875 -6.6308875 1.3688182 -6.658508 -2.0111947 -5.7741737 -7.9872236 5.0693564 -7.8088403 -0.83746374 -2.208684 1.6277417 0.12819946 6.4183764 4.0941396 -3.4629292 1.0430558 11.969333 11.8143425 -3.8670247 6.050822 6.630787 3.3782377 -1.4235165 -11.010273 -9.210924 -8.114235 8.998467 6.847009 -5.550658 6.701603 -0.5722933 7.2485156 0.39927655 0.49231553 2.1691923 8.335899 -3.0470428 3.1648927 -4.639605 1.799715 -1.5237051 2.1112523 6.7408824	4''-dehydro-3-hydroxyterphenyllin is a para-terphenyl that is the 4''-dehydro derivative of 3-hydroxyterphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene. It derives from a 3-hydroxyterphenyllin.
52928634	7.8524504 18.551004 4.3818855 -12.28294 -1.4418883 -13.249889 -11.029629 6.012717 -16.331223 13.885751 24.819492 -12.85987 8.304685 1.0492039 1.8175194 -7.392947 8.608162 14.415354 -24.827747 4.8365755 -4.6685987 -3.7020338 0.53096366 -19.62662 -11.575763 11.278194 2.1303647 23.091833 -11.258541 -12.42896 0.75020504 -10.839991 -7.4574604 9.62557 26.397926 14.325127 -2.4768014 22.781096 -1.1793929 10.781397 0.53076035 -17.632318 -5.445848 -7.1750817 -20.422022 4.399227 -0.5460976 5.247997 -5.8445144 10.048606 19.619692 11.022026 15.168464 12.424438 9.317955 -13.812892 -2.3275142 0.39886385 -1.827183 -9.670828 -0.35818988 -21.36495 0.3402246 28.077387 7.528247 3.2419503 3.4545946 -2.03855 13.025611 -14.681808 5.7690053 -2.166659 -11.675127 7.5946794 -2.7026403 6.4748154 -8.304092 18.109467 8.114454 5.97645 -9.393117 0.46967995 3.5968602 19.704721 3.9181464 -0.6406436 2.7016983 2.8065045 25.154142 -18.476822 4.746662 7.407529 17.364532 -5.5600986 -4.7270536 -2.2192137 4.1669703 0.07774534 8.810545 10.006956 11.689662 5.789862 -12.571355 -2.666401 -19.066164 9.910195 1.2612051 0.33417594 9.803782 18.442892 -10.466117 3.3202794 -22.401794 -7.9299393 0.14375107 4.796461 -14.771306 12.897448 14.453113 18.021566 29.12257 2.2895157 -1.2124779 1.044547 18.22775 -38.98351 21.150175 29.330013 -6.315739 22.97888 22.337603 -14.815377 -10.735847 9.031944 20.39426 -7.9508157 9.832272 2.5481455 26.47618 8.9770775 -8.262137 0.25275636 3.7394807 9.491351 21.920544 -33.70479 -8.164374 24.15352 -19.214708 -0.19113496 2.668132 -1.9881345 -21.659267 4.4126816 -7.3621893 6.497929 5.9229407 21.890383 33.214516 -7.4873366 -23.942467 10.201336 -8.328277 -12.189043 19.19482 1.2828078 10.199092 21.188873 -10.806011 12.993765 5.766722 17.283903 -0.8233514 5.934157 -2.5653012 2.2276447 28.55205 7.5712376 -16.361778 -14.342437 0.62238854 5.2322073 -9.793705 0.73492676 16.313 6.4967394 -5.45791 -1.9737597 9.9002 14.41686 3.8569493 26.097301 1.9800711 -3.9081311 4.096158 9.407542 12.348952 10.44139 9.445764 5.536752 -7.1205206 1.6100266 7.838829 3.061398 8.449191 -10.509866 1.8112111 -6.5764604 5.2229333 -0.47254264 -9.089497 3.2792068 13.917413 -19.816435 4.9539742 -5.0383635 -1.6384859 -10.496158 18.607817 -7.968881 -9.816839 18.251919 -13.404142 9.994983 -36.077858 8.295351 -16.512794 -1.6716421 -11.63314 11.36277 10.075395 5.790781 -5.576068 -12.326211 4.903917 1.3104268 25.17494 -5.6624746 -16.329123 -9.809383 -4.205156 -2.654049 5.236735 -6.145795 2.8217087 8.751289 -3.117455 -1.241054 -6.9559717 24.063398 17.151833 1.6526339 -2.75378 2.1473625 8.601968 -9.2673025 17.919878 -11.266128 -17.328823 -9.892007 8.375066 -10.990158 -5.74253 -9.355023 9.583408 1.2693675 10.427382 -9.922794 17.116806 -7.708201 -11.048457 -4.360797 2.0166986 2.5417008 0.062439144 29.992712 -4.7891326 -4.1730165 17.261402 -8.928089 -11.3076515 7.9010334 -9.501244 2.0177126 16.788036 14.059219 4.6975493 -11.384782 14.148421 13.856718 12.358142 2.5539508 12.49761 -3.068251 10.530811 -6.0989614 5.6696653 2.2582386 3.9983034 7.126447	1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).
135563708	-0.89207625 1.8805125 -0.8468652 -2.458115 -2.745901 -2.7622912 -3.5520396 1.0713764 0.18690176 1.7744405 5.413289 -5.2377567 1.111317 8.085752 3.2121198 -2.6525953 4.0601506 -0.43284097 -8.187621 2.1290698 -0.4657184 -3.1184738 -0.4750341 -3.4228897 -1.8082875 -1.0447159 -0.09191388 7.4072776 -2.2856827 -2.9874074 0.82482946 -1.4733466 2.2388077 3.315167 3.4210553 3.9993863 -0.4278589 2.410315 0.99509907 -1.3161519 1.1041436 1.0493258 -0.8879753 -5.333028 0.79514205 -1.7962756 3.401341 -1.9194908 2.1705244 3.5228221 4.1086707 -2.041949 2.7721567 3.957014 0.57061225 0.4393406 -2.3609195 -2.8146586 -1.5034653 -1.8443912 -0.46626645 -2.2607498 -1.5634322 3.4571066 -1.3246653 -0.37576193 1.6735758 1.580034 1.3341293 0.67310804 2.1205795 -0.26494312 -2.2596471 0.17680399 -1.8813148 -1.9848914 -4.7430205 6.190641 4.01109 3.358877 -1.582288 -2.3974178 0.14770633 1.6857337 1.7263734 -0.91793025 -0.90699244 -1.9929987 6.004176 -2.1211205 -2.2259 -1.1849457 2.2726667 -0.12674119 0.5533299 1.0192723 1.9648502 1.3771023 -0.28956127 -0.35422224 0.12339725 -4.7418776 -4.0607486 -1.913017 0.1429655 2.3993125 0.7465043 -3.0208526 2.305613 0.22093129 -2.288185 0.42018735 -3.3587704 -1.7859832 2.8514132 -2.2571664 -0.5549778 0.66706145 1.9163746 4.3795586 3.6064243 0.5124034 0.07499676 -0.9678097 3.39844 -6.861229 5.084369 2.3284683 -2.5695965 3.1842916 2.221126 0.5735794 -5.420822 2.6117141 6.413339 2.1798294 -0.44347423 0.5555541 5.225779 6.4048624 -3.2428055 -1.3383247 -2.6091964 2.9642925 5.809349 -6.74569 -1.5095063 2.190126 -4.2516637 -0.17570977 1.8008354 -0.8445865 -8.594929 2.5103772 0.041556142 0.55849683 3.3494916 2.2952378 3.6561744 -4.5550423 -4.942662 1.2426099 -1.1171349 -3.364259 5.0320034 -1.4287664 4.930387 5.608379 -3.2949624 -0.7992351 1.4106681 4.015462 2.7390099 -0.1088065 -1.076661 -1.2245827 4.2622147 3.7738512 -2.179375 -0.08783248 1.3247721 -0.55590445 -5.0052023 -1.4764895 1.3212459 -0.8592893 -3.6974666 2.3976324 1.0972705 0.871954 2.068312 1.534274 1.2209678 -0.15576282 -0.8726099 -0.1381675 2.0079696 -2.4611316 0.5125499 0.51892775 0.23503943 -1.5820534 1.0082437 3.6630743 -1.1230718 -0.3045855 0.14932221 -2.1127071 2.8299973 1.6406326 -1.8332584 2.689016 1.0395064 -1.7848824 1.6304374 -0.07735247 0.67781955 3.0552514 0.9102653 -1.0554729 0.94762635 -1.9567902 -3.892207 0.35461518 -4.083319 -0.11833826 3.640858 -1.1512948 0.66690207 -2.4909027 2.6290326 5.1968 0.6788415 -2.1951518 -0.4803768 -0.3763393 -0.77874357 -0.12593833 -1.7152835 -2.10991 0.19126567 -2.1667898 -2.5586748 -1.3384905 0.4252304 0.3554148 2.3015716 0.6690223 -2.6585035 0.93401957 0.8504124 2.1869195 3.0180938 -0.78104544 -1.1257474 -1.451613 2.091286 -2.8398998 -0.32419717 -3.8393972 -0.92188346 -4.3245144 -2.367127 2.4152613 -3.1225853 1.5933107 -0.15263325 1.3356164 0.4743491 1.8241106 0.9171006 -2.5721202 1.6477579 4.3503366 4.2456803 -0.40993097 2.0574725 3.054701 1.7230957 -0.6801234 -7.2554054 -0.09932625 -4.604842 3.0720816 3.7142825 -1.9143898 0.9735695 0.80519736 4.7158723 1.6121162 1.9283769 1.3162987 4.8035007 -1.724298 1.4897426 -3.570239 0.034650713 0.037143767 0.963171 3.1609848	Nectriapyrone. D is a member of the class of nectriapyrones that is nectriapyrone that carries a hydroxy group at position 4. It is a fungal metabolite isolated from Diaporthe gulyae. It has a role as a fungal metabolite. It derives from a nectriapyrone.
66633409	-1.3907723 2.54026 -1.0839182 -1.8000914 0.47255713 -5.1944766 -3.9432201 2.5960283 -2.5175679 3.0962002 4.558534 -3.8047879 0.88335556 5.912766 3.5771117 -2.2707467 2.0101855 -1.0215967 -6.5212994 3.5081363 -5.165103 -1.3790375 -1.4879961 -5.2099495 -0.7505926 -2.3723562 -0.20535234 5.0783305 -4.4969025 -0.7215883 -1.7327027 -0.62100524 0.2693081 2.4989552 0.878564 2.9252245 0.1378366 3.7626061 -0.88954926 -0.8260577 -0.7032505 -0.20509762 2.480075 -0.20793203 -1.8726559 -2.8471618 4.5303926 -2.9446638 -1.8839456 4.5114946 3.674128 1.3976525 4.364588 3.7167273 -1.1544538 1.6758963 -4.3761373 -0.3279381 -2.2816725 -0.5619382 0.017280735 -0.520759 -2.3219678 2.6395698 -1.6601527 1.5990794 0.070939675 -1.6722642 2.395302 1.0590304 1.9287362 -0.09857936 0.17640582 1.4603759 -1.7133014 -1.859245 -5.4365454 6.064396 4.6991754 5.2050815 1.1755491 -2.2643688 0.51926786 0.7535939 -0.42959845 -0.759198 -1.9488823 0.09871541 5.1768656 -1.1505485 -1.0733701 -1.6107717 -0.94780314 1.472649 1.2394634 -0.63401794 3.105892 -2.4245784 -3.1196518 1.5905225 -2.1866047 -0.6904691 -5.1499925 -0.59370804 0.9935049 1.6989056 -0.5010059 -3.8337064 2.1325634 1.1243038 -4.635876 -2.1104255 -2.5892694 -1.9022074 1.1739302 -1.4441564 1.2614248 0.741421 0.59026074 5.2665987 2.4455326 0.28169465 -3.3654249 -3.4499774 5.1051803 -4.212689 2.9788294 1.5000474 -0.48118818 0.26339683 2.6618748 -2.0778477 -3.438817 2.2118344 2.97022 1.0782032 0.9095973 -3.214406 2.4399166 2.4663343 -3.659566 -0.006548062 0.21736348 1.5133677 7.8841066 -3.7837152 -1.8410156 2.2830057 -3.9510238 1.6590209 4.6752152 -3.5543191 -3.7862928 0.2166878 0.32537144 0.8842048 1.5762335 1.7930417 3.3810728 -2.6300445 -1.4572796 1.0377592 -2.6519635 -0.09276705 3.245941 -0.93559927 4.907044 1.8580532 -2.1116714 -1.4787794 2.0041263 0.7790579 2.856961 -1.7545091 0.8355855 -0.77825457 5.4978786 0.92763144 -2.8177779 -0.030246705 3.2009788 2.6776881 -2.8184614 -0.44402212 4.373028 0.7671052 -3.9526558 0.25306985 0.14516157 0.5558093 5.4144683 1.1139456 1.2485693 0.4399042 -2.143999 -1.0369724 4.026284 0.7650397 0.4666667 -0.45849454 -1.9931656 -6.8931713 3.7169251 2.4647534 0.19899583 0.60740817 -0.79678893 -1.2580703 2.9526033 3.1581926 -3.0468087 3.2953405 0.002787687 -0.4286617 3.2923481 0.41328254 -1.1490114 -1.2224456 0.065386325 -2.2203722 -0.5415777 -2.0760279 -5.0192957 1.2114401 -5.207843 -0.3313361 2.4182549 1.0563022 0.8714448 -0.44466698 0.6754215 5.1202383 2.6091523 -1.6915542 -0.7917543 -0.29265583 1.6280165 0.013082027 -2.4194593 -1.4246967 0.5919435 -2.3479562 0.7648032 -1.3282908 -1.0176039 -0.38529813 3.4460852 -2.169939 -2.9690018 1.4852833 -0.26254612 4.283896 2.367711 -0.9744446 -2.349784 -1.225935 2.5991473 -4.6998615 -0.22831133 -3.1906667 0.07243987 -1.8694 -1.9654362 -0.17636096 -4.2539387 -1.9019384 0.3552247 1.5427945 0.6798228 3.6791542 -0.35553163 -2.0257645 -0.10139222 6.04928 6.4355702 -1.6513128 2.3150373 3.1693661 3.1171994 -2.1513605 -6.8385196 -4.6466365 -4.907585 5.1410265 4.672221 -3.8865952 3.000916 -1.7493196 5.8086905 1.5373396 3.684547 -0.5777563 6.4533787 -0.22518726 1.030332 -1.4312288 0.36228105 -0.12901296 2.02508 3.1850183	Chavicol hydrogen sulfate is an aryl sulfate that is chavicol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and an olefinic compound. It derives from a chavicol. It is a conjugate acid of a chavicol sulfate.
57379018	-2.5873544 6.449467 -2.3044727 -4.214772 1.6203668 -8.611272 -10.525905 3.2478657 -3.1413844 3.3523564 11.002395 -10.678778 1.6960372 11.520529 8.037149 -1.7186391 5.5418067 0.6266029 -15.708281 8.831334 -6.617047 -3.8163593 -1.4330945 -9.093003 -2.2773604 0.2490983 -2.4473522 12.973858 -3.8387077 -7.481144 1.9756427 -1.8037931 5.731214 6.888246 0.8541527 5.036288 2.108742 6.613549 1.3065903 -0.921244 -4.4740644 6.551188 1.9504027 -7.896944 1.2424223 -6.581544 10.274262 -6.909221 -0.6216247 5.2610497 9.980866 -2.8085432 5.104124 5.0522313 -0.7490045 0.18006137 -4.718066 -3.66986 -7.7946124 -1.6436763 -1.7901744 -1.0481019 -2.6632762 6.7696786 -2.537469 -0.2911682 0.030261267 -0.2554413 -0.14556378 5.193083 0.2664444 2.0527806 -4.5223846 2.2215085 -4.194249 -0.39790404 -7.311373 12.169091 10.610982 13.266457 0.77207714 -5.5365157 0.67456025 2.625241 -0.96956754 -3.332795 -0.69872594 -4.373234 14.360878 -2.3549705 -3.719808 -8.987402 -2.1840327 2.5569847 3.28228 3.0674 1.9425584 -1.9034806 -7.1153 0.71927506 -2.4674046 -7.352536 -8.618521 -3.4052675 4.859291 2.2811995 1.6213491 -11.949043 1.2753385 5.2278194 -4.0173173 -3.658375 -6.8924155 -0.915167 12.183473 -5.4264145 4.741954 1.6369156 2.4384038 8.337669 4.4923577 -2.1450918 -8.410957 -1.4068589 13.205129 -11.592738 10.999329 8.550207 -1.3987597 3.5157444 6.6572723 1.0482335 -12.964075 4.7346234 11.526498 6.209164 -3.4542818 -7.1935472 4.0656633 8.852617 -4.5604143 -2.149557 -1.12215 5.535788 11.148265 -11.268459 -3.453189 2.8737912 -8.5760765 3.6282318 10.726619 -3.6561317 -16.773918 3.5296552 -1.1088591 1.8258218 7.3776565 0.80808085 3.1230578 -10.902607 -3.874291 -2.6804023 -8.216214 -3.0424025 8.513991 -6.4019017 13.831547 7.916258 -5.882707 -6.308284 -0.14415886 -2.1665924 9.576022 -2.346879 5.786524 -4.7746134 3.866049 1.2645311 -8.432424 0.31707376 7.3579845 -0.7000809 -6.978772 -2.95469 7.701616 -0.46785098 -9.377543 5.437306 -2.4366128 1.4622531 10.776768 -4.219906 -0.19891998 -3.4061415 -6.295825 -2.8056202 4.624339 -2.4759026 -0.4136663 -2.0854437 2.6231537 -10.17187 4.093901 5.6597075 0.5126289 2.4807572 -0.28928387 -1.0076432 8.59713 5.9219904 -3.9555485 8.928178 2.203999 1.1946721 8.95985 3.9504716 -3.5895228 5.932154 -0.7312599 -1.1230983 7.383554 -14.610266 -11.594216 -5.062829 -10.573969 -1.9729505 10.317235 -3.8440175 2.3403754 -2.965826 0.793855 14.152465 1.4746373 -5.4221025 -3.1828704 4.026653 -1.7409071 1.4086695 1.7780269 -1.7940613 1.7677864 -6.5544434 -4.555572 -0.108345285 -1.9354694 -4.2948923 5.48041 1.8449242 -7.239334 2.4363368 2.1545398 6.8120565 10.391279 -0.76895607 -8.6781435 1.4331979 3.1528409 -8.58652 3.0827584 -9.442047 -2.8716853 -4.2305984 -8.142701 5.4148054 -8.670553 -1.4603913 -4.9630527 1.7882683 1.9034976 6.3161526 3.9211314 -3.8255029 2.334687 12.750562 17.863485 -8.324471 4.5074396 6.855377 0.70111763 -1.2415662 -11.793509 -13.415067 -9.33419 9.454194 7.1879 -6.0897417 5.871241 -1.5107124 7.15311 -2.717756 4.408833 1.8643945 11.775945 -4.598618 3.188361 -7.4170537 0.013292402 0.5524789 1.6078895 8.086803	E-3810 is a hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It contains an E-3810(1+).
46742353	-3.0671365 12.549278 -3.626119 -7.1413355 4.2355876 -8.725335 -15.380956 7.124542 -8.900906 6.693915 8.430331 -8.301522 1.7918856 13.372816 7.4057198 -5.9613276 1.5344942 1.8055336 -12.459783 6.33389 -8.60581 0.6472782 -1.9965934 -9.928368 -1.3189793 -1.8770654 -2.7546306 8.281256 -3.5188391 -6.636711 -2.2461247 1.8222297 4.4590898 4.009854 -0.9728745 8.331047 5.697679 2.3375924 1.5776356 -1.7532927 -3.2678492 5.2651315 3.7475758 -3.2176738 -6.2794824 -5.798511 14.715502 -6.639289 -1.876957 4.2394843 11.207943 1.3037388 5.9614778 5.149816 -4.30385 -2.8927474 -3.0192025 -8.77918 -9.735829 0.68065953 -0.65602505 -0.93333805 -1.0243243 1.8361734 -1.3602931 3.3801656 -4.6339154 -0.36318406 -4.566041 7.307983 -1.2976798 4.088291 -5.759663 1.3040271 -3.4945211 1.8325747 -6.2274456 9.825789 7.9293528 9.929804 4.591222 -4.673731 6.5144672 0.120967396 -6.206678 -0.05806812 4.4279547 -5.059561 11.558072 -5.1921263 -5.054729 -15.241479 0.7616005 -0.54394424 2.4175622 0.66456765 -2.2367728 -1.0897157 -10.279301 1.7797387 -6.772321 -5.493666 -7.314905 -5.6941023 7.3205943 1.4498775 1.3388445 -5.795015 2.5176933 3.2534351 -5.6693554 -7.7799225 -9.611456 -7.544942 11.28641 -8.334181 7.36131 4.035808 2.3301668 10.571838 3.1069505 -3.1882582 -10.505944 -1.0510613 16.834993 -9.047584 9.647694 8.559634 0.7877722 0.66963094 9.998294 1.5306598 -11.848892 2.7999067 11.044549 4.87346 -6.4474635 -11.439074 1.2857226 8.320705 -2.9216394 -0.5746305 -1.1501443 9.476712 14.84825 -10.093679 -3.2632902 1.8201326 -14.1424675 3.6242585 19.46247 -10.387866 -20.282104 3.9071026 -5.186519 -2.5322123 2.9803376 0.17491585 2.256514 -16.235044 0.12862766 -2.3152208 -9.091037 -3.68219 9.731844 -4.539216 16.287483 4.364439 -0.53486496 -4.695313 -1.6743066 -8.268368 13.080158 -2.5104475 7.7826033 -7.223569 6.072029 -3.1129956 -8.806888 0.38860705 13.465742 -1.7623323 -5.1420465 -2.7218997 8.052335 2.368062 -10.542325 6.286385 -4.951883 -1.4745462 15.150056 -6.482741 -3.4517353 -6.9711313 -8.729222 -4.675993 1.8735849 0.054114383 -0.2589901 -2.6530704 4.447565 -17.725079 1.5138029 4.3304906 0.27310383 5.35881 0.49390894 -3.398371 14.667972 4.853015 -2.1173325 16.611021 7.265976 8.482947 9.211506 5.9434886 -4.169045 7.3113947 -3.371083 -6.068575 4.2864795 -21.574677 -11.012854 -6.260849 -13.658853 2.829661 16.314316 -8.588338 4.1080446 -6.6346235 -1.9596987 14.792245 5.567876 -5.838362 -4.2179737 2.1747818 -4.1248574 0.056667835 6.0943937 -0.1683349 0.20863384 -11.17434 -8.219782 -0.49768057 -1.8027582 -4.7694254 8.990123 -0.94331694 -7.0927353 4.040508 2.6006696 8.870864 10.182205 -3.5277505 -7.5839276 1.0272434 8.98839 -8.250799 0.15309286 -13.039753 -3.0752027 -3.928556 -13.544731 9.689072 -12.237334 -2.2416244 -6.235486 2.5668454 0.6724528 10.026394 2.949606 -0.024260938 4.7229033 14.005701 20.136482 -9.194761 7.752936 7.227248 0.1231311 -0.8016735 -8.645185 -13.790719 -4.8292747 12.983721 5.3558083 -3.6461902 8.906442 -2.2516668 6.8871593 -3.9069047 2.8376813 4.065559 8.188951 -4.352533 4.9765887 -5.3197594 3.645371 4.4114466 -2.4944801 5.847803	ML228 is a member of the class of 1,2,4-triazines in which the triazine ring is substituted at positions 3, 5, and 6 by pyridin-2-yl, ([biphenyl]-4-ylmethyl)amin, and methyl groups, respectively. It is an activator of the hypoxia inducible factor (HIF) pathway. It has a role as a hypoxia-inducible factor pathway activator. It is a member of biphenyls, a member of 1,2,4-triazines, a secondary amino compound and a member of pyridines.
12118082	1.5684605 5.089353 -3.7365608 -2.4954736 -4.505156 -5.637721 -7.187957 1.3392087 -0.33054268 5.192319 7.5606437 -7.604938 1.8898633 7.0227423 0.52849615 -4.08551 6.734014 1.8587377 -11.931481 2.1822786 -2.5234404 -9.503793 -5.1683307 -4.0122156 -5.126105 -0.63800335 1.0025187 11.814325 -2.5673163 -5.906135 0.55527467 -4.6081133 0.88354737 6.0848413 7.3203397 4.614143 -0.39674973 4.559774 -1.2721121 1.9544369 -1.5761683 -0.5025486 4.722977 -4.6170087 -2.37138 -3.8800168 1.488936 -2.7164643 -1.0759075 2.490086 8.266258 -1.1951258 4.6033072 4.3614144 -0.42542586 2.3714375 -2.596775 -1.1223494 -0.18348187 -1.7734922 1.918565 -5.7204328 -4.5554185 7.626719 0.5462348 0.7474656 5.786103 5.3104496 2.8151934 -0.5913434 0.047669187 -0.051644325 -5.3012924 0.043964714 1.260289 -3.5834608 -5.5761213 11.537904 5.5433254 6.646556 -2.525523 -2.6870713 1.767935 8.363068 0.85846114 -4.5139737 0.86924076 -2.6571932 13.135391 -6.693051 0.7679156 0.42664593 1.1211362 -0.9883612 -5.580856 2.8976097 1.7549031 1.6751773 -1.9285054 -0.12002989 2.1082213 -7.279717 -9.174281 -2.156053 3.2094579 5.0373077 -0.66909146 -4.509946 -1.1385202 5.0441804 -5.538879 0.71930736 -3.7712932 -3.7735598 5.2924685 -0.8451846 -2.9297943 0.9436082 5.400768 7.696484 4.780904 -0.54261476 -2.6627874 -2.287786 6.089754 -11.683188 10.157735 5.6720605 -1.8168031 6.253518 6.3097534 -1.0004147 -6.608315 2.416928 10.790109 2.1480255 4.2690864 2.2184556 7.316751 7.623397 -1.3593357 0.40002114 -1.8873117 4.805181 4.7877197 -8.314745 -4.848474 4.258768 -4.864288 -4.102012 -0.47744584 -2.520369 -10.378659 3.3925755 0.78967434 -2.7693958 4.78455 3.8899083 4.717939 -4.07548 -6.2221127 4.9647465 -2.4093597 -5.1311255 1.7930715 -1.722327 9.031603 6.3139534 -7.1764526 -2.6600215 -0.058714807 7.7835164 2.5973852 1.0956337 -4.2258306 -2.1142852 5.278388 4.886441 -3.1005127 0.30039218 0.21059236 1.8072354 -10.396412 -3.6185873 2.866658 0.71534586 -7.5048647 4.1950326 2.8308656 3.1316547 3.9590323 6.507473 2.3700275 -1.3473451 1.1745433 0.07197371 8.853771 0.19552761 2.3645175 2.666601 -1.3344687 -3.6618583 1.0032796 6.908517 1.2499365 1.3124038 3.61495 -4.151048 4.108513 1.8589387 -0.2599813 2.304911 3.6938283 -6.7029247 3.681124 0.50271195 -1.2676153 -3.3239021 -0.63354087 0.44208127 1.5559475 -2.4804256 -4.8562126 1.4146847 -6.2283134 -1.6860856 1.5539204 -1.4520559 -0.31646496 0.5533377 2.6173983 3.7036867 4.2239447 -4.3149424 1.8237476 0.9676897 1.3557316 -1.235551 -2.5830655 -5.730962 -4.514717 -3.8644187 -4.8163476 1.3030063 -1.0451279 -2.8326368 2.3662417 1.6911584 -4.8993115 -1.7648869 5.4365487 2.5081415 -2.0324595 1.3756651 -1.3162898 0.11057161 6.198111 -1.1137397 -0.8104948 -3.9421449 -0.3542671 -5.4768977 -4.413633 0.6176108 -3.3619578 -0.69414264 1.6760646 -0.7933899 3.65795 -0.13975446 0.83267725 -4.6431026 -0.07267983 7.5725136 3.4611928 0.5207443 0.08429849 5.3536143 0.1033411 -4.6863613 -12.870614 -0.007019073 -1.8101684 6.079022 4.3956666 -0.9563907 -4.7898 0.7405655 7.275365 4.1864142 3.8559675 2.7798843 7.6310287 0.601356 0.3168167 -7.660814 5.248492 -1.1494546 0.15634422 6.391931	Monascin is an organic heterotricyclic compound that is 3a,4,8,9a-tetrahydro-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione that is substituted at positions 3, 6, and 9a by hexanoyl, (1E)-prop-1-en-1-yl and methyl groups, respectively (the 3S,3aR,9aR diastereoisomer). One of the azaphilonoid pigments in extracts of Monascus pilosus-fermented rice (red-mould rice), it is a potent inhibitor of carcinogenesis measured against chemical- or UV-initiated, phorbol-promoted mouse skin tumours. It has a role as an antineoplastic agent, a PPARgamma agonist, an antilipemic drug and a fungal metabolite. It is an organic heterotricyclic compound, a gamma-lactone, an alpha,beta-unsaturated ketone and a polyketide.
11010621	0.3910837 4.4028897 -2.844436 -3.5093257 -1.6098841 -5.855304 -1.2393025 2.1429343 -1.8165333 0.929252 0.8304925 -5.0396276 -0.3504878 -1.1159855 -2.6636064 -2.7276692 1.8492346 0.25504005 -4.5113225 2.958709 -4.7466087 -3.4937034 -3.2620738 -3.853799 -3.0346549 1.9663688 1.9193271 3.5215225 -2.301348 -4.3336945 -0.678742 -1.7124634 2.0475433 6.0363607 3.8125665 2.015652 -2.0647216 1.4409679 0.8283733 5.2032895 -2.0535994 0.5607284 -0.20438372 -0.59943205 -6.1199903 -1.0202563 -0.42412472 2.2618618 -2.1718667 3.4329014 2.6535635 0.62436366 0.47812733 3.3355603 2.8928766 0.99564606 1.8606633 0.25169298 -1.3737627 -1.0781869 0.3661458 -1.5322037 2.741854 2.3447108 -4.481572 2.944725 3.801405 3.9695244 0.35086274 0.4877804 1.5481008 5.0002112 -4.5211163 -2.0902703 -0.6832575 -3.3412502 -3.9709685 1.6415418 2.5532367 5.4879465 -4.2812033 -5.1976347 -2.292875 5.9816504 3.7934568 -2.9798825 0.5192619 2.1897607 5.4719405 -1.4108584 -0.4362542 0.46913105 -1.9699249 4.0665517 -2.7004733 2.258303 -0.1474496 -1.8966413 -3.1591356 0.16452298 1.2874084 -1.7565826 -5.3733187 -3.0014062 2.458944 -1.6385883 -2.4566293 -1.8329363 -1.8638649 5.550828 -3.5857487 -2.4789677 -2.2752078 1.6278896 2.506273 -2.62435 2.2693315 1.840349 2.644703 4.7535634 1.5363485 -0.34266654 -4.379148 -1.8633968 3.6072595 -5.069467 8.686858 5.653169 -0.24652001 3.931783 6.7824717 0.072194435 -5.5290775 4.872632 6.5111613 -0.07181407 1.4285215 1.2292423 8.703321 2.413425 -0.7232816 -2.9627266 1.2784395 5.96462 4.981509 -4.732681 -2.8731096 4.9825444 -4.4496326 -0.05173721 0.5700868 0.07550779 -5.0184436 0.18503109 0.22263852 -1.8373634 6.9527655 2.233077 4.8407574 -3.1514578 -7.2864757 1.0644177 -4.943503 -3.9043188 -0.23329926 -5.5718017 7.968889 3.309855 -3.8898137 -1.3745883 -3.2031548 2.7301443 2.4206324 0.17869087 -0.06518663 -3.5491617 5.018928 7.534493 -4.762949 -4.2931714 3.4377687 -0.8819524 -4.6368623 1.4177665 4.353406 0.20444122 -1.8855214 1.4298563 2.9803185 3.4589937 7.5132055 5.663527 3.3724592 -3.5645192 -3.949706 1.5386789 3.9175649 2.2192364 0.748177 -0.69934464 -3.015602 -3.555005 2.4125319 5.213361 -0.33841357 -0.064503856 3.5417345 2.0161617 1.9884154 4.219696 2.115552 1.2737125 0.9653304 -1.7421546 5.1484694 1.9520471 -4.0097365 -2.6325164 1.4807805 1.179236 2.4155521 -0.5477916 -4.2955604 1.0988785 -6.001408 -0.93736184 -1.2162163 -0.28069174 -5.0202584 2.0646014 -0.9694005 -0.10002715 -3.5932257 -1.7018349 1.8054677 3.1832166 4.4424567 -0.11478992 0.9118508 -0.5636208 1.3490007 -1.4018666 -3.0906713 0.38222674 -0.83228105 -4.5413465 1.7018125 0.9183327 -1.6099325 0.95238286 7.00222 1.6933613 -2.067649 3.4651923 -1.8425874 3.0065231 6.1054926 -3.563386 1.0665058 -2.221232 -0.6368231 -4.410209 -2.5319164 0.42625836 -1.4652357 -0.7142964 1.5783337 1.9380543 5.006855 -2.0648494 -2.8294778 0.9170271 2.116506 4.471001 3.7367973 -1.2425146 -0.91664976 -0.9423763 -2.8541706 -3.3209457 -6.0379963 -1.4221603 -0.063142315 0.38459224 3.8904653 -3.4110348 -1.9155211 0.21236256 3.8364625 -0.988534 5.3288984 -2.870444 4.8124094 -1.5941005 -1.2184207 -5.306243 2.5925038 -1.501068 3.0382779 3.5058343	Pyroglutamylglutamine is a dpeptide obtained by formal condensation of the carboxy group of L-pyroglutamine with the amino group of L-glutamine It has a role as a human metabolite. It is a conjugate acid of a pyroglutamylglutaminate.
131801234	8.555093 15.82437 5.393066 -13.508218 2.3538008 -12.041134 -7.340624 12.256827 -8.75973 9.586287 15.444015 -13.241157 4.077849 -5.0323157 -2.0279703 -8.56878 0.96993434 12.600859 -21.670225 0.709309 -10.816707 -7.5446715 -0.54147345 -23.738005 -9.49769 12.506569 1.5290091 19.340843 -13.083725 -13.203354 1.2257938 -10.420696 -5.5782056 12.258103 18.181707 12.462516 -6.6999106 26.665043 -4.938828 11.633863 -4.5017247 -14.369082 -3.5250087 -8.361048 -19.82328 2.29138 -2.7676828 7.1343164 -3.0171342 11.207708 17.658348 8.397662 13.572284 11.192028 10.987096 -14.922029 2.3618052 -1.4887562 -1.8551862 -8.614646 -1.4924095 -22.359777 3.3553846 26.126385 10.652342 1.2495239 2.9807732 -5.3714385 11.571568 -4.424958 1.4758011 -0.88183343 -12.276518 11.221462 -5.2459893 3.4657063 -7.154204 14.287745 5.851922 5.707239 -13.046365 -2.95536 2.0754144 13.668924 3.258419 -1.6809392 8.81605 9.4420185 26.812603 -13.955774 4.0344377 10.4832535 13.044926 -3.6216886 -1.6309944 -0.5158032 6.442941 -1.7820753 12.419343 12.736139 12.382569 8.817838 -11.400643 -3.2779293 -18.201729 7.724014 2.0878394 0.41535228 7.314561 18.568491 -9.668873 5.901722 -19.913912 -3.6579485 3.5661986 2.140849 -8.574315 7.797813 13.553334 17.13535 25.326567 5.649833 -12.220759 -1.1506482 11.199109 -33.10979 17.55448 25.404123 0.08297232 17.59556 22.92509 -12.899151 -9.918714 9.868213 17.8701 -5.66378 7.8572507 6.0521884 28.312513 3.0930798 -12.517745 0.11506587 -1.1199257 10.096255 24.332458 -33.2189 -6.95016 23.93853 -19.082151 2.465104 6.1033864 0.92371136 -18.07085 4.776407 -8.43517 8.098235 12.385838 24.251814 32.094154 -4.2946763 -23.75141 6.227266 -12.082298 -14.785627 17.452621 0.118371524 14.357226 18.311874 -13.582271 15.2776785 10.48325 19.377562 -1.2899429 1.1607084 -5.9738917 -1.2129273 29.882158 11.143184 -19.603941 -23.366558 1.5331391 3.9657998 -11.198143 2.2910917 14.304753 9.086924 -3.1876595 1.8054254 10.555025 16.188288 3.4489803 28.14157 -3.6598642 -1.8067814 0.2129499 3.3545704 6.1282988 12.573152 7.295735 3.9185393 -14.385175 -1.6456885 7.735252 8.425648 5.7672343 -12.199414 1.0051513 -0.85066974 2.582053 3.601093 -8.09655 -1.3939811 9.8116045 -18.083736 -0.78704846 -2.3524644 -10.144889 -4.8190646 22.153435 -7.276699 -7.5724754 13.747151 -10.941555 11.123725 -37.82217 3.5571816 -11.66232 1.9701766 -11.754671 13.06686 3.8326585 6.8943233 -8.613397 -12.216899 4.105284 0.07843396 25.540909 -2.4167151 -11.762994 -3.6578374 -1.0207796 -3.970437 7.430472 -8.072704 9.713978 7.2411065 1.6412239 -3.4588883 -6.030007 18.399 13.399263 -0.58017397 -0.99204814 2.5107427 3.6563346 -6.7147436 14.051785 -16.887955 -13.3209305 -7.2866516 6.3916507 -11.799658 -1.1990105 -10.322093 13.0794325 -0.6400711 2.3630273 -11.255952 16.028542 -9.158882 -8.754333 -5.3477488 2.954606 2.0738518 5.9854374 27.24423 -7.2745466 -11.7909565 15.705776 -6.153335 -8.481434 -0.55961734 -8.643088 -3.3830018 19.877775 7.98604 3.9376879 -6.0902567 13.894438 11.27779 17.097635 4.5660863 14.997759 -3.7909174 9.896392 -12.742232 6.616373 1.1253383 7.620577 11.304816	(S,S)-bis-(3-oleoylglycero)-1-phosphate(1-) is a 3,3'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(3-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis-(3-oleoylglycero)-1-phosphate.
14152391	1.445716 12.301556 -1.9046209 1.2354274 4.6843567 -15.264506 -0.8880722 7.1854787 5.7885776 6.296038 5.740711 -8.722594 -3.8910804 10.360352 3.3994293 -3.1305382 4.591531 -1.5284915 -20.659264 9.601484 -6.9845934 -8.950137 -9.713377 -5.0579233 -8.059894 3.0497994 -2.4421103 8.162398 -1.0812309 -9.618116 0.8181311 2.1861622 0.86226517 8.684593 13.801331 1.1823949 0.06453413 9.166659 0.27711257 -5.1895003 -5.994568 4.699087 -2.0644832 -4.8677864 -9.244826 0.488622 3.7271454 -0.24359494 0.7924925 6.0768723 10.044222 -4.2218456 6.1342545 3.9080458 8.998593 -3.0515976 -2.3645182 -2.4857666 -6.858462 -5.9139414 0.80864143 -3.8114324 6.007717 9.045455 -5.6064262 0.41480228 1.7412347 0.46895996 2.5197682 -0.9990007 1.487848 4.030754 -11.688936 5.948193 -0.7740545 0.78844124 -10.031512 9.21133 3.4002447 3.5473263 -3.7553582 -6.2706423 -1.1891253 1.699614 -0.50796723 -0.24164711 9.978702 4.78767 8.15342 -5.870669 -2.6322544 -2.3691182 2.7225022 0.19771883 -4.787242 -0.72289073 7.3986816 -2.343638 5.2079363 -0.79000425 4.6933317 1.9517808 -9.217643 -0.57245255 2.1648128 0.89323515 4.2611766 -1.9915907 2.2834327 9.719175 -10.01164 -1.6652763 -5.5676813 -3.4498286 12.470266 -2.5926645 -1.5376059 1.4805737 6.794466 6.484779 10.023555 -0.045640495 -15.3258505 0.29623318 6.9046893 -13.849821 17.064756 9.58959 -3.2572303 12.096096 6.248456 2.0582798 -12.711975 11.121543 18.236526 1.5622716 8.077048 0.9290847 11.973615 9.196579 -1.9573967 -1.182351 0.74405754 4.691165 16.427744 -6.106312 -2.4983125 15.91875 -12.665316 3.5097287 11.301544 -0.49822807 -15.432669 1.3163756 -3.3442526 4.588645 12.578061 9.734188 12.504837 -7.8692737 -7.7998915 -1.3438299 -15.889029 -2.3840065 4.0988097 -6.643991 22.294258 7.5547767 -6.9122763 0.0094148815 7.5464787 5.2137303 9.119254 -2.4538634 0.19711532 -4.4505587 13.246583 4.693956 0.17016682 2.282119 -3.2772102 -0.10875836 -5.97744 -2.712449 6.666594 -1.8983378 1.2782967 -3.0951197 0.6377856 -4.2517214 9.7736635 3.998144 2.8871903 0.7504898 -1.9367942 5.1311536 1.710218 -2.9823856 -3.946435 0.8067094 -3.034251 -6.339837 5.8724437 7.5572357 6.586505 2.3131998 0.12807876 -2.8696623 4.01496 6.953006 1.5877793 2.3226428 -0.62529165 2.805553 -0.82359546 7.196682 -0.54086125 7.193151 5.5829453 -3.1092942 -4.0290666 -11.378682 -3.6343336 3.9142232 -6.9326897 -8.213261 -5.4810715 -2.0053482 2.6109822 -2.617178 2.8761985 6.771498 -0.9425334 1.468995 -3.760295 1.2072189 7.9911585 -2.125053 -4.2718534 -4.1104226 1.8375756 -2.9527304 -2.4301944 -2.190647 4.256197 -1.3718388 1.2241323 -4.587943 -0.8847607 -0.6334573 6.1008487 3.522479 2.993062 3.6091454 2.1246114 7.6591845 -0.46267134 -13.333984 -4.418158 -0.8191639 -1.8562175 -1.4297855 -2.1126246 0.31734693 3.9681158 -2.6716278 4.236099 1.1458693 2.7764347 1.2771775 -0.6570219 3.4114528 5.891301 -3.806582 14.682675 6.800954 0.10059252 -8.889204 1.5337707 1.5583977 1.8808016 -8.098812 -4.9396873 0.5049809 4.7505226 -8.260738 1.705295 -6.3653593 4.9719906 -0.4979843 2.1728387 -5.4093423 11.128379 -4.2878156 2.9674315 -9.8625965 -3.002302 3.280168 4.063316 4.4576406	CDP-N,N-dimethylethanolamine is a nucleotide-(amino alcohol) that is the N,N-dimethyl derivative of CDP-ethanolamine. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It derives from a CDP-ethanolamine. It is a conjugate acid of a CDP-N,N-dimethylethanolamine(1-).
18618641	0.6383646 1.107187 -1.6391231 0.82880574 -1.5017042 -1.9743142 0.58002514 0.96810913 0.40045294 1.897263 3.7626445 -2.587433 -1.4186057 0.8065363 0.97847635 -4.106534 -1.5333856 -1.5305278 -3.4687116 2.1516707 -4.177055 0.19597517 -1.2382462 -0.018547758 -0.99962926 -0.83023 -0.21759534 -0.13959973 -2.6206357 -1.1409127 -2.6580985 -1.5583051 -0.12740889 2.5978754 0.7136329 0.3347293 -0.78524196 1.9661379 0.20193616 1.3974764 -1.2484543 -1.5514946 -0.05647488 1.3552985 -1.1876173 1.213749 4.0906525 -3.607193 -3.6774576 -0.16073167 2.505947 1.0665236 3.2580612 2.8705976 0.7520564 3.1409905 -1.9122587 0.045859024 -2.4320877 -1.1296525 3.2896183 0.0067395046 -0.72025275 -0.7793769 -2.7617607 1.3541796 1.8407476 2.7852278 -0.112085305 0.30752364 1.1257606 -1.7278204 -1.3118215 -1.3706573 -0.65953153 -2.447083 -1.5952874 1.2418349 4.3137345 3.3620024 0.5548928 -2.9167864 -2.9394946 1.5949911 -0.8753904 -2.1709762 -1.2234179 2.7365255 2.3775785 1.678554 -0.323718 -0.943148 -3.5175757 0.61376387 -2.4101775 2.011738 5.5112967 -1.8773777 -0.78970456 1.4910834 -0.31186327 -0.49717253 -3.4728346 1.267433 -0.1576199 -1.2766862 -0.2657506 -0.44672915 1.294031 -0.515539 -5.0626206 1.5204067 2.8354638 -0.60523087 2.1141915 1.9898062 -0.0076899305 -2.052394 -1.1548189 2.5953696 2.80821 -1.4228432 -3.871691 -2.4262311 -0.33189303 -0.011734948 2.4603767 -0.4108545 0.53692436 1.1373559 0.9913478 -0.9017407 -0.3416389 0.5257666 0.32436645 -0.7838093 5.6006317 -1.7770188 1.1033255 0.46028987 -1.5998454 0.3354666 -0.07433657 -0.27587557 4.018637 1.3706974 -2.232507 3.0516124 1.4415078 -0.8351744 2.339233 -2.4344501 -0.019593272 -2.2735155 -0.35731274 1.2705773 2.3041377 -0.6978839 -1.0907956 1.8398467 0.4131889 0.25180018 -3.2120507 2.7835777 1.2647629 -3.9117703 2.58317 0.31773305 -3.0200844 -0.09980868 2.109249 0.19705364 2.1470473 0.20707282 0.56455314 0.6335973 3.1845064 3.6140716 1.4355574 -1.2139966 -0.23677543 3.428572 -1.1453098 -1.2607913 -0.45662802 1.3918586 -1.1601729 2.1295855 3.263209 0.42834324 2.9514453 4.0941796 1.6633615 2.1246514 -2.3264089 -0.9237695 3.805358 0.40150422 -0.22666939 0.05961311 -1.9023268 -4.6911554 3.9116907 4.593631 0.8317776 1.1920277 0.38682812 1.0346962 2.098757 4.794806 -2.7513628 1.3412329 -0.6181277 0.84296113 2.177631 -0.9275425 -0.39676052 -0.13724002 -1.2013109 0.70299006 -0.6307318 -3.9263544 -1.1123161 2.147633 -1.1333375 -4.1012306 0.8879102 -0.5509897 1.9199932 -0.12251747 2.015893 4.46143 0.67225665 3.4323921 0.8976479 0.52741176 0.60816044 0.7506845 -0.31542355 -0.12718508 2.0102634 -3.640915 -3.0571156 1.0118352 -0.8820939 -0.44117612 3.6639917 0.037678882 -2.626001 -1.6034795 0.21629243 1.5187166 2.5689867 2.2430604 -1.8402919 0.6225519 -0.021722715 -2.3757198 2.0655806 -0.26561338 1.6408577 -0.29824728 1.7492752 1.4509841 0.2947048 -2.35059 -0.379283 1.0989523 1.6418929 2.2030854 1.5581803 0.34152433 1.9582336 4.246233 4.5936623 -1.7412667 3.2607493 -0.37280226 0.5254284 -1.343884 -1.6561531 -3.0759993 -4.1835756 2.5289423 6.1834426 -4.950267 1.2077013 -0.2158309 1.4944128 1.0985572 5.680867 -3.7007496 4.351567 -2.2784266 0.09386513 -2.7211075 -2.2283802 1.5368757 4.224972 -0.5694643	Vanadyl sulfate trihydrate is a hydrate that is the trihydrate form of vanadyl sulfate. It has a role as a hypoglycemic agent and an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor.
56655722	0.6114814 6.9099646 0.040586144 -1.5132536 -9.540974 -12.941954 -2.7705178 0.38999605 12.718818 10.939919 7.7435627 -10.393723 -7.623158 19.161606 6.3577437 -2.8020105 22.151587 -6.338676 -28.085054 8.708969 -5.705843 -27.350132 -11.142998 -2.4459023 -12.590884 2.7118392 0.6621052 18.929049 -1.475048 -13.165315 1.3788052 -2.0169127 2.1839523 14.6304455 18.458376 4.140037 -3.4443042 10.715976 -8.155811 0.9701622 -10.174419 7.413219 14.450283 -9.280701 -5.9657183 -3.0344784 1.5662445 3.0204868 -1.164547 15.074464 11.839522 -8.757515 13.713133 3.614042 8.315404 14.038468 -3.5761316 9.144793 -3.4650528 -3.7384062 11.793861 -10.008646 -4.468829 17.804747 -8.114762 -7.38635 10.015329 12.704948 -0.08498697 -7.454546 -6.234902 4.2690926 -16.164616 0.87731624 7.072401 -8.182996 -9.141325 17.845224 7.293781 11.151092 -4.1717854 -6.337648 -1.0372378 11.605642 4.9794908 -4.7747374 7.4304547 -3.6583207 15.054035 -6.973081 1.4763688 -2.128874 -2.1903203 2.5495038 -2.3592024 7.3225017 7.71709 10.274291 -8.113639 -6.0785065 4.34206 -13.558977 -13.728329 0.5631695 13.866726 8.369496 -5.5887065 -8.476906 -0.3697017 12.569097 -15.187867 5.4628735 -0.0828509 -6.734258 15.887539 -8.275859 -1.497862 -2.6557338 11.626692 15.072966 10.250984 2.9813917 -12.329671 -5.435856 14.410962 -25.336727 19.158924 6.323002 -9.643265 16.356726 3.9103572 0.36644703 -16.05843 10.025808 25.954222 9.932662 7.0514827 2.7963696 19.659626 20.332785 -11.890162 -2.9145055 0.24425541 7.7225137 19.633568 -14.448477 -14.979341 13.1026745 -13.552601 -1.8534355 2.9723985 -4.0319896 -21.36033 5.6369004 2.7122655 1.0024742 15.277986 10.027513 17.631227 -10.565591 -11.5857935 6.202262 -11.32649 -5.638674 -6.2972765 0.91994315 27.52945 10.508502 -17.395887 -8.6681595 7.6713777 16.464153 6.162023 -2.0687082 -3.3217492 -5.8747144 8.234636 15.669585 -3.2255933 4.961084 -7.440406 2.3394423 -16.036135 -2.7086437 6.3011155 -4.2665143 -11.603278 4.9632916 4.45034 0.15564933 12.891579 7.773035 4.7183905 -2.3470154 7.3335295 6.0816555 11.892894 -1.7968972 1.0931045 3.43072 0.976669 -3.8756526 8.181212 18.952795 2.510909 3.915903 6.585289 -4.4050465 6.4459915 9.439948 4.957439 3.9175148 -9.776612 -9.972474 3.1817846 4.809763 -2.7169793 1.8817067 3.3696773 -1.2144865 5.1336827 -10.865344 -6.681708 4.515351 -7.6872783 -17.071442 -3.3051167 3.607343 5.977787 3.5026085 3.294622 8.39508 5.7660584 -5.9245296 -1.3317128 1.8167872 11.653773 -2.3090048 -10.17737 -16.608316 -5.6955924 0.17947318 -9.118399 2.1777987 -0.19908574 -3.2752583 1.2870938 3.3719838 -6.436919 -8.771737 6.6115847 7.799896 -8.897925 2.5002272 1.4979017 12.412813 7.458813 -11.0804 -0.4576277 0.08947833 -11.708106 -3.8302362 -7.744697 2.2432513 -4.9379973 -7.8913293 8.565888 1.4568374 8.7807865 -5.1101418 5.999952 -2.8323941 -3.0433123 15.708736 15.64235 5.501455 -0.9781591 5.9908648 1.1029859 -4.0083804 -16.984009 -6.108336 -3.0001583 3.5073361 8.023862 -11.572235 -15.356413 1.5705721 20.00732 7.6469536 9.842141 -5.110815 29.82413 2.9386413 -4.3256993 -23.182745 5.1807604 -3.295293 7.126459 11.640493	(16alpha,20R,24R)-24N,25-carbamoyloxy-2,16,20-trihydroxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a tetracyclic triterpenoid, a member of 1,3-oxazoles and a tertiary alpha-hydroxy ketone.
46906075	0.27625048 1.7976466 -0.07607444 -3.8645878 0.2741764 -4.2227488 -1.6352848 2.409468 -3.593537 3.9433 4.4938774 -5.726465 0.80855775 -3.6416235 -1.0911667 -3.3769467 -2.553305 -0.6552776 -4.3797193 1.1731577 -5.1311145 -3.3419063 -3.5821798 -5.391953 -0.9374544 3.401812 2.0080264 2.1611671 -2.266272 -5.0062704 -1.2068528 -3.0681734 -0.56276375 3.9521108 2.6572177 1.6097733 -2.2084727 3.8268375 1.1489615 5.307874 -3.3235698 -3.1238866 -1.8041459 0.17504662 -4.060752 0.92628974 0.13325614 0.012645096 -3.0287514 3.0334966 4.447687 0.3657955 1.9349127 2.1901276 3.1595767 -1.2768564 1.8720905 -0.52688336 -1.7727379 -1.164823 1.3566355 -2.020989 2.7105093 2.1048021 -1.3797358 2.0613532 2.0082262 0.1863662 -0.569739 0.37785968 1.448787 2.0085557 -4.7776704 0.064391896 -2.9993782 -0.55051064 -2.2067041 -1.0573097 0.31569886 3.9445815 -3.6606846 -3.6054938 -2.9200494 3.5245154 1.76441 -2.4916155 1.0601451 3.1363218 1.6741549 1.5348558 -0.9175083 2.1389377 -1.1728042 1.6925604 -2.0290093 0.3785817 0.54418176 -1.9872723 -0.46532172 1.3598684 2.355273 1.7223253 -2.6301298 -1.1083274 -0.80769444 -1.0013057 0.9411032 -0.9587529 -0.33991086 3.8235645 -3.4610317 -0.49380463 -3.392719 0.67957675 3.3348923 -1.4575942 1.9669544 0.5423067 1.4615289 3.290011 3.7632694 -1.3674598 -2.791737 -0.73524237 0.26186973 -3.6058686 4.4974732 5.1528435 0.6220941 1.6429433 5.5480375 -1.338416 -2.2455404 2.6480463 0.5570706 -1.5097682 -0.18565369 -0.79581463 6.3669624 -1.0081925 -0.89822406 -1.6384023 2.150405 4.013584 4.917201 -4.2965913 -0.50508684 4.3428965 -3.4755614 0.8368562 0.7732334 0.8328902 -2.1307447 -0.16785058 0.44545695 -0.14721785 4.1882725 2.6259997 2.9577339 -0.23688762 -4.3282146 0.33657625 -1.4532853 -3.65766 3.1333609 -4.2499027 4.379485 2.53395 -3.8245928 1.3268186 -0.9801915 2.9543903 0.36889702 -0.58508027 1.3136456 -1.999687 5.5375 3.1544745 -3.9195702 -7.525229 4.251612 0.17574257 -2.0889006 0.11827755 2.3120015 1.0086713 -2.6338432 -0.075317755 2.721334 3.2119315 4.7599483 5.866081 -0.72125703 -0.9365782 -4.948849 1.5275061 0.7700212 1.6698217 2.1610498 -0.459751 -4.138314 -2.107407 1.2683103 3.003455 -0.5454724 -1.8374823 2.1479518 1.2725624 2.2759557 2.6654758 -1.6367962 1.1708293 0.7401124 -1.4071059 1.9717301 1.3076723 -3.377621 0.21054396 1.8921556 0.38530242 0.5532175 1.6693825 -2.0255103 0.9890701 -6.1714616 0.7351825 -0.93667066 -1.6228325 -3.4389617 3.0682473 -2.0602005 2.5730968 -4.116248 -2.3346574 2.2609098 0.98706776 3.061975 -0.9856041 0.9441767 0.7520177 3.5703745 0.600394 -0.2800309 -0.770663 0.44062144 -2.2435734 0.4872082 0.12957017 -2.3324249 3.1300333 4.1703234 1.2689695 0.5030285 3.4044595 -1.5705363 1.3901114 3.1497476 -5.026201 1.5767663 -1.6298032 1.6467235 -3.1679003 -0.12086393 -1.6815388 1.539078 1.5389836 2.4106019 2.8101056 5.133481 -0.89603025 -3.284737 0.4500902 3.3920157 3.0600479 3.5319731 -2.014772 0.7781147 0.2254202 -0.73260844 -1.4398463 -2.4110777 -1.8151932 -2.6880364 -1.1712958 4.8467536 -0.27599862 0.4637691 0.5974566 1.7634556 -0.8455251 6.4838758 0.23693219 1.5261594 -1.50192 0.173721 -4.1912336 0.7275004 2.0021355 4.0183606 2.0435603	N(omega)-methyl-L-arginine zwitterion is the zwitterion obtained from N(omega)-methyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a member of guanidines and an amino acid zwitterion. It is a conjugate base of a (2S)-2-ammonio-5-{[iminio(methylamino)methyl]amino}pentanoate. It is a tautomer of a N(omega)-methyl-L-arginine.
97142	-5.638488 2.1834826 -1.0445668 -1.2743868 -0.91930157 -8.682625 -7.8942046 -0.91752267 0.52318305 0.9654114 11.040106 -11.318018 -0.26786458 17.85458 8.946718 -0.6995543 6.0570245 -0.2994147 -14.995592 8.783873 -2.428287 -4.233283 2.4590719 -6.22569 -0.72422564 -1.4138649 -3.0782962 11.492592 -2.5050664 -2.1594243 2.9224613 -0.7910225 5.7606754 5.4598346 1.473335 5.4943213 -0.75904214 3.0117147 2.2691712 -3.004736 0.49424475 4.458259 -3.5457978 -9.661354 5.8037353 -7.8072004 8.944394 -7.8074512 4.154304 6.768449 7.690838 -3.1331973 4.075579 5.2805743 -0.3607127 2.6212676 -5.0173607 -5.2368107 -5.3725014 -2.9994073 -4.8509836 -3.0417752 -5.090784 5.0000873 0.57073873 -3.7849987 1.6273617 1.3889892 0.5799724 5.3530407 2.9042203 -2.4795036 -0.9537314 2.9240952 -2.999756 -3.5392952 -9.772047 14.270582 9.048567 9.924246 -1.0464764 -6.493005 -0.45958441 0.006328933 2.5844207 -1.2831142 -3.8896554 -5.339962 13.69339 -4.497029 -3.796926 -6.809987 1.6664741 -0.46949923 4.967304 1.88434 3.311645 0.17145006 -1.480678 -0.13438992 -1.238195 -9.585402 -7.9267683 -3.5117135 4.1404114 4.4975963 1.2511102 -9.889472 3.3921852 1.4413089 -5.549731 -1.8304274 -5.9839063 -0.90831894 8.8194685 -3.1075447 1.3891612 -0.4820057 2.7933476 5.835089 6.440805 0.48849866 -3.8607883 -1.4444997 9.228014 -10.329033 7.8895755 5.0828905 -7.9028616 2.9957714 3.7319126 1.9160852 -9.835355 3.0376208 11.595119 6.421891 -1.6182042 -2.5999246 3.4897487 10.044777 -5.4646273 -2.7989469 -4.619397 4.3971324 11.515696 -8.324972 -1.615697 0.35051423 -5.6849804 2.1024706 9.130972 -3.0803647 -16.330137 4.294467 -3.9174213 5.476555 6.9903398 0.34352654 2.9183314 -9.5201 -6.4131255 0.49819565 -2.7753453 -3.0886023 13.625 -4.829499 11.386406 8.147074 -3.7388444 -3.7435396 3.4528587 3.5291595 6.1614866 -2.8990872 3.306486 -1.7376596 5.2646775 3.304981 -5.811721 1.4626479 4.5813146 -0.9117242 -7.7656717 -4.464425 5.0315385 -3.5767798 -7.5982933 5.064015 0.9462042 1.6351619 2.6864924 -3.392994 2.3634474 -0.34175524 -5.730147 -0.9126883 3.0293634 -4.3111463 -0.48066223 -1.5977361 2.9660635 -6.2048445 3.1552384 3.9010174 0.57058793 0.43921593 -3.219425 -0.69846284 4.7663894 3.511887 -4.4332786 5.8594756 0.20882194 -0.85062575 4.9225097 1.8361083 -0.9758888 7.710222 -0.8216567 -3.2522476 4.3903236 -9.51905 -6.554899 -1.0346007 -6.3400598 -2.5036166 10.383877 -3.3530056 1.9132527 -5.901921 4.108224 11.830544 0.9364914 -4.330191 -3.5918467 0.5339137 -2.923712 0.6201706 -1.369616 -2.2013657 0.42514226 -5.8822966 -3.9839137 -1.1001977 1.4848015 -1.5112629 5.3677535 -1.2661101 -3.5034387 1.1933497 -1.6861191 4.9147234 8.199543 -0.37261364 -4.4945374 -1.1160698 1.50765 -6.5629506 2.4742663 -6.9326057 -2.591592 -6.856117 -5.8631287 6.2751327 -6.9074903 0.26240015 -3.388961 1.3602415 -0.62688184 5.909194 4.5416446 -5.6775856 0.8714483 10.437089 12.230559 -3.0553534 5.713401 5.915031 4.4806848 -1.620586 -12.1633 -7.6810865 -9.956526 8.579994 7.5662665 -5.101817 6.1768503 -0.13904493 7.8815207 0.20515436 0.5625504 1.7048186 10.367245 -4.4090548 3.944957 -4.499525 -0.71675503 -1.7810595 2.4586918 7.8115807	Quercetin 5,7,3',4'-tetramethyl ether is a tetramethoxyflavone that is the 5,7,3',4'-tetramethy-derivative of quercetin. It has a role as a plant metabolite. It is a tetramethoxyflavone and a member of flavonols. It derives from a quercetin.
12416228	-1.3176821 3.199151 -0.5088555 -0.94831055 0.05146568 -2.4583426 -2.1137002 1.6990925 -1.3419995 0.80858207 1.7498951 -2.4202843 1.4857748 4.816503 0.9445734 -1.2105758 1.6188914 1.1577184 -4.8808556 2.2375374 -2.1589596 -1.4712658 -1.2619869 -2.8449595 -1.8052742 -0.051302947 0.2834752 3.3879104 -1.4104083 -1.345843 -0.25582075 -1.0668796 1.6406574 1.4412906 2.5148516 3.4935734 1.4362581 1.2224433 -0.014206514 0.71819794 -0.06980644 -1.2213469 0.0050718617 -1.483714 -1.0598449 0.3971484 2.8345335 -0.5633554 -0.2862026 1.2209322 2.4342306 -0.63381785 1.4392595 0.9376584 -0.32265955 -1.1381404 -1.2515974 -1.8678507 -1.9734273 0.012724236 -1.4917079 -0.028970331 0.3375905 1.518807 -1.1300974 1.9019569 -0.7313374 1.318771 0.10316248 -1.3825314 0.7578091 1.4838191 -0.37069064 -0.58085924 -0.99809504 -0.14888288 -2.2479725 2.6291735 2.255061 2.9305754 0.36043572 -1.8478817 1.5674832 0.35446903 -0.869471 -0.35760602 1.4317452 -0.36445272 2.1068351 -1.4060812 -1.4280713 -0.78141576 0.71200407 -0.12251688 -0.062963694 0.6181051 0.023911968 0.19306672 -2.2024086 -0.020566855 -0.024559714 -1.1118743 -2.7755613 -1.4618975 0.82886237 -0.18966974 0.9581601 -0.58350694 1.2103416 0.40422285 -1.5443923 -1.6659185 -1.7823646 -2.0982177 2.4337597 -1.6283536 1.3878556 0.6968209 0.8440439 2.9475102 1.4263456 0.4461402 -3.030624 -0.9667969 2.2218342 -2.9213188 3.1047595 1.5414732 0.30544287 1.035622 2.1806836 0.12872088 -3.0401943 0.59056395 3.3294315 1.5345584 0.55985993 -2.3117504 3.486388 3.3164837 -0.54314184 -0.21058145 1.1594213 2.6984243 3.651934 -2.5259326 -0.41699028 2.2039046 -3.1128523 0.6064597 2.6952758 -0.3667545 -6.3816195 -0.5590047 -0.22815579 -0.62781984 2.991351 0.62667835 1.7186545 -2.8104672 -1.1747006 2.256866 -1.5049077 -1.7841696 2.4761229 -1.4153509 3.1684062 1.2369434 -0.85478 -0.7608666 -0.66096723 0.62130153 2.0836282 -1.881485 0.46452415 -1.0318615 1.9596916 0.36588365 -0.807276 -0.13228554 1.7503395 -1.2419361 -2.122525 -0.9523697 2.2977173 -2.4052393 -2.068809 0.55589134 0.120598435 -0.9782202 4.3062377 1.5049512 0.048450258 -0.6975068 -1.8959392 0.53204125 1.0788758 -1.2989872 -0.35817719 -0.5860726 0.39286342 -3.2920806 1.7235494 1.4135731 0.5897396 1.7987229 0.46734032 -0.3409107 3.4651277 1.9639546 0.35557652 3.2515578 1.403628 -0.17291631 1.9454663 -0.53421926 0.15823096 1.2168394 0.15404704 -1.449227 0.23984417 -2.3084583 -2.6363547 -0.27360556 -2.2418878 -0.31912905 1.5826142 -1.3255801 0.56442845 -1.8749588 -0.36925256 2.3028848 0.5247439 -1.032886 0.13458805 -1.0324974 0.048121855 -0.22547024 0.30136096 0.22344151 0.13951872 -2.5241892 -0.9138921 -0.516605 1.2019863 -0.768194 0.41161323 0.8493805 -0.69687647 2.2170217 1.608409 1.7678375 1.2148191 0.66632146 -0.9283279 -0.9976723 2.1302876 -3.2041624 0.07809524 -1.4424405 -0.9237233 -2.2779593 -2.2180638 -0.0028395802 -3.079368 0.5251886 1.0366725 0.5454786 1.2673206 0.94703424 0.119747885 0.27903038 -0.13882902 2.2685034 2.69602 -0.5940689 1.9179851 1.943125 0.41918257 -0.8899133 -3.2947137 -1.7336911 -2.5247817 2.2932017 2.1046865 -1.9207321 0.23656975 -0.028859496 2.4306047 0.123171955 0.27018136 0.5386166 2.9938183 -0.42604557 0.34064567 -0.70603716 -0.08797545 0.021708768 1.3667474 1.088913	Pyrraline is a pyrrole having formyl and hydroxymethyl substituents at positions 2 and 5 respectively; useful as indicator of advanced stages of the Maillard reaction, which produces advanced glycation end-products (AGEs). It has a role as a hapten. It is a member of pyrroles, an aldehyde and an aromatic primary alcohol.
70680288	8.330867 19.894842 6.2251663 -11.513536 6.806921 -25.518646 -4.5387287 18.526932 3.2389812 13.919027 17.836226 -18.402273 -2.1118596 6.1268907 4.120803 -12.732854 2.9467256 0.7402009 -33.45743 10.703426 -24.561043 -19.25748 -18.94047 -22.190742 -17.65792 11.227368 4.410123 21.134947 -10.968924 -16.939068 -0.31048357 -5.0527253 1.3209652 18.173399 21.914585 10.62833 0.6163204 24.68634 -2.6709642 8.821424 -14.357965 -5.4833226 -4.075292 -9.276796 -22.708605 0.2916189 7.077208 1.2344599 -3.874156 10.751759 25.331324 0.17747562 16.092014 12.990347 20.442942 -9.254736 4.4845243 -3.306292 -8.981073 -13.491463 4.1809993 -17.595655 9.937714 19.061142 -0.038165882 -0.38411334 7.9557667 1.8153145 6.1064157 0.2968931 -0.19779818 7.582032 -21.941023 9.451109 -3.5632167 1.6809818 -18.746307 9.671303 6.759822 7.258976 -11.714241 -11.040856 -1.9885678 10.448972 3.8755715 -3.0992303 14.532555 10.014168 21.767803 -11.103972 -3.8423223 2.7275186 8.520845 1.9597242 -7.6517982 0.8311217 14.9479265 -0.9307275 7.279964 8.116513 11.965484 10.78966 -12.350632 -1.3864753 -7.1478915 -0.71112037 1.0551075 -1.220746 9.485863 25.653543 -20.47138 -2.3538651 -15.90225 -2.6385856 15.439289 -0.46526077 -2.484102 1.532058 16.157024 17.898167 24.344875 -0.18779337 -28.117092 0.08467328 12.155989 -29.906162 31.190302 20.99323 -0.7861171 21.999756 19.664171 -4.662969 -18.909063 19.423409 25.933826 0.07916656 10.209004 1.7932049 32.723274 13.540196 -4.8009343 -5.734767 3.7600687 19.046818 31.182697 -29.810484 -6.999885 30.640652 -25.722921 2.9163742 15.775777 0.5804095 -25.781744 3.584202 -7.801534 5.386185 19.48299 24.90723 28.34516 -10.315999 -17.091726 3.9175467 -22.696453 -15.212649 12.127878 -11.15657 28.48325 16.101892 -20.014673 2.059647 8.067691 16.571518 9.357883 -6.5540557 -0.18670489 -8.987056 28.779076 12.674841 -6.7594185 -14.193091 3.2329786 0.28173703 -8.571519 -2.1768618 15.042669 3.1431506 -4.1862545 -1.4313989 6.1233144 5.9016814 15.6971 19.251001 -0.13267289 -4.073912 -8.256534 4.0788703 2.4376717 0.8780749 -0.084309444 -0.81955665 -12.806952 -10.980168 12.702164 19.756428 3.1312132 -0.65728796 3.932918 -2.4723568 13.391016 13.171282 0.523642 1.2915639 1.2792938 -1.2285961 -1.4678649 9.924003 -8.148001 7.100152 17.039509 -1.708543 -4.25443 -6.2469664 -11.531983 8.585937 -25.714464 -9.55412 -5.7197814 0.2812916 -3.458567 2.7976325 -1.7417831 14.2617445 -9.554444 -9.105423 3.139769 1.6174306 23.566502 -4.4818926 -2.8664222 -3.328633 6.0147924 -1.0547832 0.7812409 -8.46792 14.629831 1.0314986 4.4384336 -7.326089 -5.588785 2.0410962 16.618233 6.6748652 5.2234464 1.3696566 -2.459074 6.606061 7.373485 -22.141989 -8.203144 -5.5803623 -0.047475383 -10.497487 -2.877593 -4.6412306 10.030403 -3.3687184 5.4947157 0.32016557 13.262993 -7.8199387 -2.9268973 3.3760524 14.500426 0.98025745 22.780231 9.745027 -1.5757533 -14.449818 3.7236907 0.54798883 -1.2433351 -7.5687575 -11.010963 -0.75106645 18.224848 -6.479702 -0.6061456 -7.293623 11.00251 -1.8155814 21.448141 2.7151437 17.298939 -7.2043567 4.8229895 -21.15314 -0.60406774 8.689758 7.7557826 10.394901	Isopalmitoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopalmitoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of an isopalmitoyl-CoA.
71508666	5.890515 12.891724 0.68342763 -6.5816655 -4.284532 -7.9003954 -8.551895 2.0519779 -12.4171 8.9177065 14.181947 -7.1679263 5.874589 5.8224053 4.1161413 -4.805398 7.8814826 5.7604837 -17.129587 6.1738176 -2.651279 -4.830862 -0.72069263 -9.067119 -8.823301 5.2655897 6.8525825 13.943584 -6.2328725 -7.723274 -0.72720504 -4.9297857 -5.489808 5.6244664 16.851467 9.307905 1.3754938 5.6708226 -0.25768852 4.787904 2.6843889 -6.412078 -1.1962864 0.44607022 -8.622207 4.7779155 -0.27486444 1.5366151 -3.7737892 2.4207258 8.768134 7.366195 6.1519957 6.078821 0.57223725 -4.2377987 -3.746849 2.79822 2.0762243 -6.5898237 1.4887645 -9.307559 -0.97847176 10.560362 1.8679103 0.4518689 4.6615148 0.25536817 5.2956786 -11.652972 8.172133 -0.30668205 -6.490395 0.0623667 -1.4382483 3.8847098 -6.79561 9.132766 4.774297 4.5418057 -4.029292 1.9312711 3.512453 12.288573 2.0233645 -2.96305 -4.4370346 -2.6443007 11.55732 -7.195212 4.054587 1.5290793 8.750715 -2.6161141 -2.3006103 2.9657955 -2.3825533 0.910082 -2.1466496 2.532621 5.5458393 -1.1419373 -7.2497416 -3.375581 -5.082311 6.3122673 -4.4889364 3.4692228 4.2125025 5.7486396 -6.0605154 -2.1036813 -13.248688 -7.2159357 -1.746687 1.3288411 -10.479273 9.790526 6.059166 10.905258 13.164479 -0.6189604 5.417318 3.2690606 10.55248 -18.840834 10.8108835 14.059931 -7.6572104 9.354833 10.280303 -5.178489 -5.083476 1.5926938 9.33018 -7.954105 2.1256444 -0.38590652 13.306171 4.2734804 -1.2766709 0.566277 4.419322 6.5825343 9.176949 -16.296347 -4.1227636 8.10389 -7.4746323 -2.854941 -3.068762 -4.166973 -12.506388 4.5307097 0.8907942 -1.722785 -2.2785895 10.243778 14.404758 -3.0895054 -11.155669 9.516959 1.8853317 -5.180854 9.996544 1.2065818 3.5414395 10.371351 -1.9535184 4.7553706 -2.900434 11.130256 -1.0581597 3.4702995 -2.9625888 4.704689 13.59937 4.0329247 -4.900521 -4.6118345 2.2236032 2.3625028 -9.843348 -1.297032 7.1846194 3.4858248 -6.591976 -3.3263078 4.16886 7.0807004 3.7466888 11.790138 2.9021766 -4.9969473 6.360749 8.219633 9.422772 2.19204 7.181275 2.356598 4.1600814 3.4195397 0.9051094 -2.2874932 4.2172413 -4.182728 1.3469391 -8.685531 6.6927176 -4.3222823 -0.07785429 4.6051016 9.013107 -8.3234215 5.783495 -4.143582 2.5874782 -8.418898 6.086808 -4.533426 -2.840374 10.00089 -4.823059 4.5067472 -15.1726265 5.218705 -9.987044 0.24872021 -3.784563 7.1088395 5.809759 2.3625681 2.390595 -4.9301696 5.0649624 -3.8004625 6.22668 -5.4749346 -9.106547 -12.030366 -5.3310494 -2.1109378 1.9369688 -5.915841 1.0441155 6.888359 -6.0950823 -0.2856833 -5.4120417 11.3207655 9.642714 3.567862 0.06635851 3.5801666 3.618986 -7.8390036 11.857218 0.23584294 -10.528171 -5.6737056 6.6457834 -6.114614 -5.572489 -4.9399714 1.0815327 5.1102095 12.550295 -2.667974 9.042159 -2.832758 -4.3902416 -2.1409533 -1.354259 1.4720546 -0.19196448 13.44426 -0.16564347 4.5128703 7.630534 -5.317704 -9.369428 9.508728 -3.6849205 5.390825 8.34393 7.390299 -0.21142337 -2.6426558 9.2455015 8.626658 5.2148194 1.6869961 4.9161563 -2.8948243 1.4842988 0.112674996 -0.021484587 3.2486746 2.76977 1.0144185	Aspirin-triggered protectin D1 is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17R-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, a neuroprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of an aspirin-triggered protectin D1(1-).
53852982	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.056218 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.6275063 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675827 2.2456665 -0.8849635 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.14635 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915823 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952419 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.2984996 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Beta-D-Galp-(1->4)-[alpha-D-Glcp-(1->2)]-D-Glcp is a trisaccharide that is lactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from a lactose and an alpha-D-Glcp-(1->2)-D-Glcp.
56928103	4.6030188 20.448858 4.1226745 -5.7622643 5.9463573 -25.87082 -2.5966773 13.582655 6.878682 12.430349 14.329583 -13.187891 -1.0311884 9.513125 5.987771 -7.3361726 9.129909 -1.4281148 -33.540802 15.96836 -18.127954 -17.82476 -18.450829 -15.10036 -16.362982 5.020274 3.991516 17.350954 -6.4504704 -14.021122 -0.18432802 0.090191446 3.7720857 16.097254 18.633398 8.02614 3.6117132 18.654902 1.6773429 3.1177752 -12.64067 3.3995209 -5.405988 -8.177435 -18.1232 -1.0238869 7.5713487 -0.16210124 -1.9486729 10.638911 20.374586 -1.0184067 11.5323715 11.236859 18.32471 -3.6791458 2.7295244 -1.1801685 -8.824482 -13.36955 4.161115 -11.402877 10.915917 16.014502 -6.982239 -0.9980099 6.186 2.6020412 6.096298 5.0316606 1.1374501 8.964882 -21.19998 9.054299 -0.71156365 1.9833305 -20.080008 9.908987 5.4988427 7.8500395 -8.480633 -10.568185 -2.0458777 9.109933 3.1887302 -2.9744027 10.705592 6.2526875 15.536251 -10.034172 -5.247669 -2.3028824 7.682037 5.57182 -5.9102716 -0.18589154 15.223217 -3.358535 5.9532547 1.3921435 10.119947 7.279248 -12.282727 -2.9245503 -0.8460379 -3.051865 1.0490681 -2.1441672 6.8475976 22.258907 -17.268566 -5.576982 -12.397498 -2.2125313 13.9672985 -2.3785536 -2.299622 2.1395063 12.033502 12.026108 16.608362 -1.978302 -24.630426 -1.155891 11.441917 -21.666746 29.252989 14.101131 -4.1168146 20.944725 12.521871 1.715169 -18.668123 20.972443 27.375982 1.3208641 6.9916 1.0318096 27.535257 17.81526 -1.5169811 -5.9559627 3.1075325 15.854374 27.833933 -22.662607 -7.1731744 25.58287 -23.45882 4.6593804 16.592697 0.63270354 -23.634161 4.407326 -7.407176 6.5008793 20.534897 20.255047 24.345654 -13.094854 -15.477913 0.67267805 -21.947908 -9.589975 7.890912 -12.142974 32.023293 12.426539 -16.883383 -2.4160495 7.2337775 11.975172 13.194917 -5.832552 2.1154442 -6.311484 24.773954 10.454348 -1.6769404 -3.4022691 2.5673916 -3.509863 -7.165863 -1.4695042 15.25461 1.1257985 -3.3456929 -3.927238 2.6347125 -2.2275434 16.08137 10.708068 5.241492 -5.5436473 -5.117583 7.224741 4.705517 -3.5498333 -2.8244991 -2.3024921 -8.970032 -10.0286255 12.38205 16.583347 2.5220122 3.959639 3.1574485 -2.5525978 11.97571 14.408257 4.714518 4.444564 -0.19934638 3.33087 1.9225892 13.062986 -6.4476767 8.392948 12.873498 -0.44742015 -2.9891052 -8.282539 -8.4560585 9.1719055 -15.77748 -10.018441 -5.4083204 3.2982624 1.3440751 -3.0496628 1.0552114 13.229997 -7.9027987 -5.7560654 -0.9364102 2.7106433 17.324457 -4.0848503 -4.8597236 -5.534526 6.561341 1.3254635 -2.3905776 -5.000086 11.275284 -3.7016332 1.3209922 -8.81779 -4.109381 -2.4141512 14.46103 8.106672 4.735583 -0.52559114 -2.2228549 8.607138 4.0329022 -20.316784 -4.513495 -2.8553417 -3.615947 -10.485442 -4.3430867 -2.1979003 6.1342363 -4.06612 8.284431 3.7059016 8.134505 -6.894793 -0.18525542 6.0756836 13.949573 -1.0860455 22.563826 5.1393647 -3.8953447 -13.601437 -0.55273724 2.565887 0.06439075 -5.97606 -8.36478 1.1875298 12.015863 -10.53144 1.4747003 -7.048868 9.2115135 -6.961115 15.316538 -5.201366 15.855729 -6.641901 2.2735424 -17.79401 -2.489088 7.6288514 7.244603 8.722351	Malonyl-CoA methyl ester is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonic acid monomethyl ester. It is an acyl-CoA and a methyl ester. It derives from a malonic acid. It is a conjugate acid of a malonyl-CoA methyl ester(4-).
53469059	1.1648638 10.18278 -4.419187 -4.6911397 2.331541 -8.645128 -12.632218 7.085971 -0.492966 4.6757483 7.1314173 -11.880482 -0.42593208 15.021046 3.6135855 -3.589698 7.1520243 1.2072101 -13.186267 6.969206 -8.654756 -1.4289272 -6.9362855 -8.268874 -1.82556 -1.1287384 -1.3631685 10.360934 -1.1913854 -7.4672117 1.1573713 1.5824326 4.46339 6.1534505 3.6635685 3.4759474 5.7327065 4.3560514 0.92908794 -3.2625484 -2.784235 2.1579902 1.7731816 -6.462369 -4.870403 -3.1009035 8.605704 -5.4763947 2.4148238 2.3676512 7.1706524 -1.608559 4.161683 5.723616 -3.573677 -1.505272 -2.3796954 -9.295413 -7.1938863 -4.1199484 -0.09548944 -0.91750777 -0.23912153 2.0947733 -4.487847 0.70648193 -1.7836914 3.0654888 -2.0448852 7.6556783 -0.31946522 0.97310054 -4.393704 -3.2402124 -2.4688208 -1.1973945 -5.311537 9.662743 12.726474 10.261796 2.8062367 -5.743621 1.8356961 5.7690644 -1.2868028 -1.3196373 4.220302 -1.5083693 11.221458 -8.918293 -5.103511 -7.522368 0.11818639 -1.4214766 -1.7363286 4.402607 0.2125709 -1.1841202 -6.0355597 1.7931879 -1.9910197 -8.214089 -8.061788 -1.009023 4.354984 1.1650158 3.38865 -3.9947493 -0.32523784 5.5394535 -4.351057 -1.5967935 -5.189956 -5.5712233 11.276134 -6.93762 4.885384 3.6849546 6.1172953 9.256398 6.3436346 -3.7660973 -9.941439 0.83007264 11.001582 -7.234713 14.434795 7.2277946 0.4151022 6.3924136 8.523157 1.5727509 -14.527878 6.9874625 14.482673 4.3925886 -0.36569166 -4.222408 7.250054 11.03457 -1.9919394 -1.9964098 0.3876267 8.047374 10.659467 -8.851626 -5.533933 7.687521 -12.250089 2.4625278 10.624657 -5.6577735 -17.242796 1.5484195 -5.080935 -3.4518697 7.730255 5.295125 3.9193962 -10.015564 -2.007337 -2.4402714 -11.575371 -5.313107 3.7974563 -9.602303 15.414943 4.2252393 -2.2545557 -2.2935429 -1.50334 -5.016951 13.098716 -2.8244278 5.2711844 -4.4589357 3.542577 0.14185801 -2.044121 3.2944982 10.647847 -0.994463 -1.8896995 -5.0245547 10.633901 -2.341109 -8.297484 5.881891 -2.2296417 1.2323569 15.216072 -2.3947318 -1.9523413 -4.133433 -7.9254627 -3.6916718 -1.6459455 -4.8466687 -0.80253285 -0.19916019 6.904538 -9.685448 2.3321304 3.0647237 0.97424644 5.871439 2.3617668 -6.2703586 10.101667 5.58225 -1.127772 11.2482195 5.120342 9.9463005 7.3365088 5.455945 0.52113473 5.314337 -5.1804857 -3.4047563 4.700495 -17.718458 -9.538085 -3.8576326 -10.602675 -1.4575372 8.710962 -8.047588 3.1432405 -6.8752723 1.1449925 11.399903 1.4972954 -5.3777575 -0.3215892 3.12886 0.16964176 1.548405 3.8233998 -0.49069044 1.9064957 -10.758747 -9.134584 2.122448 -0.73766136 -4.2775044 6.5511794 2.440431 -5.464993 -0.1821596 5.7203016 8.546457 9.206044 -2.7201746 -6.34724 2.0054452 5.056667 -9.471151 2.0301232 -11.493081 -3.186635 -4.706164 -6.83229 6.991187 -9.220673 -1.3608915 -3.3069162 1.594147 -0.1727382 5.3400073 2.7216282 1.0623511 4.1120143 10.716976 16.270752 -8.382981 4.635071 2.5292013 -4.8128424 -2.581815 -8.829953 -5.6588693 -5.4440827 7.087579 2.7775166 -7.1184473 2.9691954 -1.9710472 3.203168 -4.4236803 3.9369962 0.52407724 10.174666 -6.201003 0.8746452 -9.619958 2.35797 4.7557144 -0.37510842 5.152905	GSK2656157 is a pyrrolopyrimidine that is 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine which has been substituted at position 5 by a 4-fluoro-2,3-dihydro-1H-indol-5-yl group, the nitrogen of which has been acylated by a (6-methylpyridin-2-yl)acetyl group. An orally bioavailable PERK inhibitor. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a PERK inhibitor and an antineoplastic agent. It is a pyrrolopyrimidine, a biaryl, a member of indoles, a member of methylpyridines, an organofluorine compound and a tertiary carboxamide.
5317750	-2.574731 3.1852138 -1.7305908 -2.9021804 0.5416017 -7.9814787 -6.650947 2.6730912 -1.6978195 1.6948959 7.2062044 -8.176766 0.47533506 11.227979 6.586682 -1.3333708 4.8867064 0.9655942 -10.995368 5.119583 -3.6423168 -4.9990835 0.4013594 -5.980809 1.820531 -0.96600723 -1.5956898 7.7648983 -2.8075464 -2.685353 -0.057035625 -0.3960057 4.4200306 3.1933696 0.47696492 3.9230614 0.5492915 2.4252656 0.5483392 -1.717898 -0.7302879 2.8187156 0.31078887 -7.024908 2.9480984 -4.0646305 8.16284 -4.5850043 1.2247835 5.9671035 6.3441763 -0.33353573 3.463157 4.0612235 -2.250033 1.493568 -5.6009736 -5.5692086 -3.9208798 -0.63626003 -3.1299908 -1.6780399 -2.9082468 1.4976666 -1.0151818 -0.24207681 0.79237837 1.3672501 -1.3247924 4.7860928 2.0816967 -0.5314961 0.09487094 1.6662593 -2.3606017 -4.054186 -6.764308 10.511134 7.629635 7.941358 1.3174103 -4.855004 0.56902075 -0.41326338 0.6720908 -0.63839835 -0.31595367 -2.9645 9.690149 -4.0025606 -2.2612872 -7.426218 -0.5848368 -0.11005084 2.4909003 0.94453967 1.3881941 0.4729373 -4.782962 0.33226272 -2.5056107 -7.381781 -6.8340287 -2.8048792 5.813954 1.9764463 0.2712447 -6.3949394 2.7179203 -0.9063934 -4.383859 -2.5146914 -3.8391857 -0.956249 8.070687 -4.5620127 2.354188 -1.1109117 2.0818737 7.0506735 4.025246 -0.4858634 -4.9565835 -1.5554599 8.419017 -7.038805 4.749719 5.7852025 -3.5433846 1.8526781 3.655365 1.6344217 -6.98103 0.64671415 9.640472 5.1592894 -2.0972834 -4.497576 1.8379194 7.527476 -3.4638803 -1.7160857 -2.1312 4.977919 9.967568 -6.661433 -1.0521941 0.26020008 -6.3925796 1.0926667 9.528173 -3.6170712 -13.450869 2.9417496 -3.2935913 2.085606 5.415509 0.36958337 0.35247275 -8.790707 -2.3766315 -0.019854935 -2.2786927 -3.559732 9.242253 -2.9571922 10.431613 4.5817475 -2.7105231 -4.4162602 0.4401728 1.2839835 6.4623246 -2.2269127 2.2483509 -2.2637148 4.0375957 0.7842712 -4.735601 2.66598 5.668959 -1.7618233 -8.121199 -3.3879547 3.5786152 -1.5135424 -5.9668727 3.4908328 -1.1992043 0.91072065 5.434223 -2.8475802 0.91032964 0.104673654 -6.5817885 -1.9328053 4.509845 -1.9040922 -2.239762 -1.9378151 1.4827775 -8.959887 2.0642254 3.3099377 -0.22170332 0.9786368 -1.5065365 -1.5323861 5.814366 2.369705 -1.9499786 6.759578 0.9379899 0.025005847 4.796034 1.5496677 -1.4282235 4.396852 -1.6134857 -3.9635174 2.4710352 -8.903462 -6.244619 -3.2187388 -6.001136 -0.68901235 8.635152 -2.9097311 1.6739513 -5.071841 2.935092 9.535348 2.9364989 -2.9806235 -4.4734707 -0.37956086 -3.026459 1.6202325 0.7970141 -2.651828 0.62630963 -6.0833907 -5.233842 0.27632725 1.066659 -2.679908 3.8430781 -0.3040489 -3.8649864 1.7346885 1.1580373 5.613733 4.128636 -0.30629513 -4.0881996 -0.60422325 2.5549037 -5.23276 1.2391585 -7.10077 -1.3412315 -5.1612844 -5.5215974 6.105977 -7.6934657 -0.44126347 -2.464432 0.87282073 -0.27813458 5.673856 3.3090236 -2.7755468 -0.016436972 9.3522835 10.68421 -2.842746 4.211393 5.3506107 1.9698284 -0.49778977 -8.843777 -7.345971 -5.2531595 7.7832856 4.9242463 -4.8275886 4.0414586 -0.16593349 7.558703 1.3933299 0.479374 1.7033975 7.733232 -2.3861356 2.5623398 -4.630628 2.1189835 -1.8538067 1.381691 5.4716916	Glycitein is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 7 and 4'. It has been isolated from the mycelia of the fungus Cordyceps sinensis. It has a role as a plant metabolite, a phytoestrogen and a fungal metabolite. It is a methoxyisoflavone and a 7-hydroxyisoflavone. It derives from an isoflavone.
86583430	8.708776 19.669119 6.653532 -10.278837 7.3403516 -24.60874 -4.567598 17.332567 3.1594706 13.967931 17.610971 -16.95376 -1.5644735 6.953486 4.716353 -12.141116 3.5458324 -0.29190153 -32.600487 11.342127 -23.86595 -19.26242 -18.004354 -19.53836 -17.525263 8.954893 4.2855635 19.826448 -10.068231 -16.7754 -0.6555371 -4.2239714 0.7985356 16.93983 20.706642 9.728681 1.8626553 21.796703 -1.5289506 7.595801 -14.056992 -3.258756 -3.9465487 -8.824721 -20.252378 0.85613155 7.773838 0.6828425 -3.415831 9.712164 23.939344 -0.22990616 14.676091 11.702378 19.394299 -7.748686 4.4596505 -2.764577 -9.005637 -12.729123 5.086403 -15.571603 10.325323 16.91387 -1.178154 0.19665085 8.134849 1.0869088 5.762772 1.3291693 -0.1279393 6.6744204 -21.32997 8.51029 -2.9811099 2.298693 -18.407486 9.142717 6.3167048 6.6060038 -10.877831 -10.63377 -1.7888952 9.684254 3.5432315 -3.5278473 14.253883 9.097514 19.830883 -9.351205 -3.6249268 1.3612211 6.9374595 2.3917158 -7.6270256 1.6919618 14.829664 -1.2133499 6.8660836 5.8540435 10.885263 10.223011 -11.424181 -1.7100482 -5.7565613 -1.7659801 0.79383606 -1.357349 7.828599 24.257254 -20.03256 -3.9617736 -14.5199995 -2.4634945 15.438918 0.022292614 -2.5177705 1.4057299 15.782117 15.3517275 22.466152 -1.6636654 -26.760433 -0.6063284 11.706458 -26.721752 30.47978 19.346018 -1.3655055 21.107508 17.053837 -2.3872628 -18.952183 19.549976 25.118061 0.9870864 8.730737 0.90215987 30.3984 13.865262 -3.1972697 -5.976615 3.1914387 17.551445 29.214275 -26.583372 -5.30559 28.486353 -23.48027 3.345996 14.818626 1.2177145 -24.753092 3.024344 -6.255336 4.80282 19.212273 23.085993 25.649954 -10.105035 -15.633249 3.3699186 -21.653206 -13.843966 10.601246 -11.939772 28.085657 14.241002 -19.537508 0.88304937 8.074936 15.908679 9.872024 -6.1914105 0.17423671 -7.8028536 27.023716 11.923967 -3.505518 -11.662642 2.5989006 0.047801305 -7.9527926 -2.561094 13.834437 1.9355093 -3.8408272 -1.8374019 5.661833 3.294104 15.058932 17.481537 0.6391715 -3.5209131 -7.7783704 4.1330557 2.4238653 -1.4161252 -1.3115464 -1.1251552 -11.205072 -11.101214 12.128404 19.076033 2.769107 1.8306584 3.4816444 -2.7727282 13.811111 13.802445 1.0173296 1.6393068 0.8807313 1.2580041 -1.6762521 10.46207 -6.1275125 6.8638 15.304227 -1.0774769 -3.7732434 -6.6240945 -10.549293 8.3913 -22.148989 -9.832432 -5.6660733 -0.05611378 -1.3703798 0.5598714 -1.3002459 13.56243 -7.3933167 -8.426985 3.448418 1.9103887 21.588009 -4.8210583 -2.4610367 -4.080638 6.903715 -0.12496361 0.5870793 -8.087915 14.256123 0.30883968 3.7323797 -6.941783 -5.069717 0.27357167 15.400878 7.401924 5.9110513 0.6872593 -2.6099873 7.1011405 6.4115934 -20.484795 -6.3931646 -4.739244 -0.054264903 -9.293963 -2.9749136 -4.7907686 9.6153345 -2.8924956 5.691863 2.0091965 12.402846 -6.7967877 -1.2171023 4.1223817 14.606452 0.1724029 23.109682 6.716848 -1.1736748 -13.813817 2.8453019 1.9050213 0.26989412 -7.331842 -10.079613 0.66142994 16.513428 -7.1109405 -0.21500316 -8.188464 9.197584 -3.5752125 19.928791 2.3140323 16.538126 -7.7771792 4.367701 -20.586811 -2.2259336 9.238606 6.8310337 9.452746	3-methylundecanoyl-CoA(4-) is a 3-methyl fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylundecanoyl-CoA; major species at pH 7.3 It is a 3-methyl fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-methylundecanoyl-CoA.
592814	0.02894973 3.7990599 -2.4309797 -1.080941 -0.15387672 -0.8871422 -1.6989012 2.8353822 1.0151299 -0.16218455 2.0336306 -3.3358305 0.6004771 6.2700415 -0.5104958 -1.5682807 1.6226741 0.7607611 -6.0353103 3.283144 -3.7965145 -2.3028476 -2.196764 -1.9817417 -3.3725061 -0.9185289 0.7317058 3.2539709 -0.3646127 -2.008979 0.52165467 0.28757942 2.4814653 5.063987 4.275079 2.9666257 0.5306566 0.66269255 0.121589676 -1.2120776 0.9248236 1.0815114 -0.45120946 -1.4397503 -1.5859873 -0.502578 2.8004396 -0.093420155 0.05838295 1.3359195 2.9372385 -0.60175663 0.56007963 2.1828384 -0.120682225 -1.1014621 1.2141966 -1.479839 -2.986382 -0.20546144 -0.10859389 1.2170644 1.3491278 1.9956045 -2.3801467 0.8803678 -0.1133026 3.8303492 0.06542802 -0.07128623 0.01863125 1.0264779 -2.7236598 -1.7418532 -0.99373996 -0.93554276 -1.8248079 3.851042 3.0767574 3.6433215 -1.8197914 -3.786172 1.8412215 2.9404008 -0.93945825 -1.1626718 1.7190521 0.413517 3.2286754 -3.2936316 -1.992542 -1.529114 -0.13437961 1.7156618 -1.2201638 2.6830387 -0.5428642 -1.2994592 -1.0695682 0.7853875 -0.82579273 -2.0110097 -4.938987 -0.7626349 4.173233 -1.0159769 0.37192023 -0.69839585 -2.6383524 3.328585 -3.1631625 -2.3744392 -0.8194535 -1.517199 4.2180653 -2.8403778 2.080221 0.0857317 2.142096 3.9893403 1.8821054 -1.0059481 -6.063218 -2.5809097 4.361675 -2.3229265 7.289217 0.9371851 -0.28814885 3.9949236 3.614501 0.21880883 -6.064681 2.8723855 6.909683 -0.19197437 2.3898015 0.046371296 3.9867115 5.5240674 0.014017016 -3.5441504 0.38142943 4.816883 2.7632384 0.50164634 -1.9478381 4.5837817 -4.024487 -0.41551533 1.711585 2.0915544 -8.18543 -0.036252856 0.15010683 -2.8099275 4.9875603 0.4170208 1.0958253 -4.930065 -1.658158 0.09689927 -6.793871 -1.7877339 0.6392849 -4.930378 4.9316006 1.85994 -0.9402221 -2.0032136 -2.0292432 -2.3906305 3.407559 -2.9340963 0.94716763 -1.359706 1.2289723 1.3755443 0.9235239 2.7827675 0.98476774 -0.45939583 0.10696735 0.7756008 3.7483695 -2.9839787 0.09661603 1.1397071 0.9976598 -1.8718519 5.7759304 1.9186614 0.3478613 -2.6824274 -1.929764 1.498328 0.8812333 -2.1934252 -0.8316032 -0.7429238 1.8471386 -3.3950818 2.5574858 3.2037723 0.76726276 4.003522 0.45372495 -1.4495225 2.834348 1.8562361 1.4327478 3.5440328 1.814878 3.5110068 3.9203453 2.3790772 0.7736349 0.45925733 -3.362486 0.35195336 1.3108542 -6.5148363 -2.7830045 -1.5608573 -3.0046585 -2.039078 1.7422254 -4.539862 -0.14039285 -2.149287 -3.2356246 0.7133893 0.67444545 -1.0934011 -0.34141868 1.0113292 1.944976 0.6023222 3.0438092 -0.2949875 1.084324 -5.2465262 -2.6194966 -1.0077726 0.0357666 -0.6008408 2.87087 0.68520546 -0.037756648 0.7055857 3.9390726 0.7690917 1.9249429 2.2784297 -2.4370813 2.0318036 2.9172158 -3.8280396 0.43983483 -1.2905031 -1.185023 -1.8420284 -4.820946 2.8959904 -4.099345 0.6189848 -0.6561133 0.6905879 2.5256124 1.2794821 0.5903033 0.6829473 -0.17544156 1.2542427 4.05532 -1.9376196 1.9254217 -0.5622914 0.22154629 -2.411608 -2.8408382 -2.8939872 -0.61091113 1.9434135 2.067791 -2.4058216 -2.4795525 0.041318417 3.0514762 -1.760187 -0.14311641 -1.6713885 4.9319725 -2.2412257 -0.24925357 -3.128059 -0.388455 0.43114513 -0.4871468 1.4715346	N-cyclopropylammelide is a dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-cyclohexyl substituent. It has a role as a mouse metabolite. It is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine. It derives from an ammelide.
25190944	1.5303006 5.5787663 -0.9943512 -4.466637 -2.8003643 -5.104697 -4.390402 -0.3603222 -6.46674 3.9601033 7.3871713 -7.91323 1.3231775 2.8407903 -0.7399839 -2.0289104 3.3488917 0.8230255 -8.348463 4.4998627 -5.8947773 -5.5158825 -1.9692264 -5.69009 -4.5227966 3.877837 2.0480814 9.122948 -1.4200721 -5.2592754 1.3401005 -5.414413 -2.3337855 6.3229547 8.273639 3.8918684 -2.3469477 5.1413927 -0.8059827 5.497328 -2.7917423 -3.1997044 0.03923855 -1.9008867 -5.7868133 -1.7607228 1.0987812 0.22928159 -1.6719024 6.9095397 6.101566 1.9526188 2.9314446 3.8772783 3.4224625 0.63269246 1.358808 1.5542434 -1.8933566 -2.6663659 -0.547233 -6.3059793 1.0840703 8.585208 -0.35144424 0.34603724 5.263216 4.0466046 2.5175889 -4.0100026 -0.7590626 2.1772656 -4.495692 -2.172698 1.418608 -1.7045145 -4.0327926 6.129487 2.0994575 3.9042666 -4.0628676 -2.103203 -0.67963284 7.626461 3.8706102 -2.819381 -0.48969927 -0.60245365 9.71013 -6.134741 1.9468343 1.5976051 1.4074912 0.7799175 -2.8789945 4.1304092 -1.3842435 2.2308648 -1.7889156 -0.69264257 1.8363574 -2.2693448 -5.81708 -1.5697889 1.1066798 0.49152732 -3.449757 -1.5083069 -2.2319283 7.6257663 -5.1198964 -4.168504 -6.8555083 -1.3635293 2.0826 -0.6377056 -1.0204293 5.264684 4.395831 5.8014436 5.369672 0.7156728 -2.6866748 -1.3161975 6.8836308 -10.693536 10.726124 9.151175 -2.4755545 5.853218 8.841853 -1.2944733 -6.717797 4.8910427 7.3453755 -0.07909699 3.7227223 2.2766533 10.817939 3.6892195 -2.156082 -2.3373387 -0.39821416 5.451299 6.015485 -7.7727995 -2.090694 5.7235966 -4.2451706 -0.64184785 -1.1520603 -1.0297203 -9.260047 0.9861328 -0.8018045 -1.8452991 5.3557005 3.6507635 9.126983 -5.119434 -9.469423 2.878301 -4.3807073 -5.952976 2.098238 -3.8543518 7.375132 5.909661 -5.6318665 0.9385779 -1.8025159 6.607628 1.26906 2.8065503 -2.2185087 -1.8840208 6.675768 7.9836693 -6.0764914 -4.90166 2.5721538 1.7736328 -5.712254 2.537265 6.759288 -0.106720135 -2.635012 1.6223631 3.2643497 5.3842826 3.818541 6.4165936 3.1543298 -2.8339236 0.43259597 1.9504017 5.2692323 3.11021 2.287248 0.527984 -0.39006498 -1.1139184 3.0511608 4.777292 0.80033857 -0.8437779 3.2323053 -0.42682052 1.0822992 2.1530106 1.4650502 -0.4604155 4.030884 -3.5437555 3.933814 1.9002533 -3.1541207 -5.1961317 0.69764584 -1.1097938 0.5222436 1.6691165 -5.25752 3.8044152 -9.079498 0.4174037 -3.710281 0.46077132 -6.363773 1.3477575 2.954787 -0.072985806 -2.756748 -3.8724144 3.0806997 2.189588 5.9100966 -1.1720175 -3.807751 -2.5382466 -2.379132 -0.85525244 -0.52261394 -0.17429316 0.29264843 -1.6752838 -0.49634528 -0.17788744 -4.055212 1.9293971 8.043534 2.5386374 -2.7991092 2.3912747 0.34545118 -1.1683995 7.2505875 -1.2515614 -2.7764208 -1.9923469 0.5825387 -4.4890485 -4.242935 -0.34308046 -0.9221631 0.7249532 3.0245566 -0.9712356 7.034803 -2.3626819 -2.3286874 -2.5446024 -0.25325075 1.842931 4.040217 1.725352 -0.99624515 -0.5639893 1.1122797 -4.38511 -7.075522 2.0784683 0.0520915 3.7969518 6.159274 0.38744944 -1.1807048 -1.3053702 5.7999883 1.6572601 4.983616 -2.5306284 7.3004913 -3.6260827 -0.7388033 -7.023158 1.5057703 -1.4361882 0.9798216 4.0832634	N-[(+)-7-isojasmonyl]-L-isoleucine is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a member of jasmonates and a plant metabolite. It is a L-isoleucine derivative, a N-acyl-L-alpha-amino acid and a fatty amide. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a N-[(+)-7-isojasmonyl]-L-isoleucinate.
20835389	7.022289 15.13259 4.2201138 -12.205744 1.1502736 -12.310137 -8.212075 8.951764 -12.593183 10.591035 19.114157 -13.662946 5.855681 -2.257154 -0.81543124 -7.4180236 4.208234 12.947525 -21.984262 2.5539796 -7.304102 -5.110936 0.10857825 -21.208315 -8.971567 11.852974 1.1721336 19.766665 -11.609237 -11.422367 1.0328636 -9.677283 -5.0603247 10.003634 20.557861 12.671407 -5.1057405 24.364294 -2.1984828 11.341274 -2.3516152 -16.403006 -4.127909 -7.178845 -20.293394 2.2747328 -1.9127132 5.661613 -3.972794 10.509421 17.576567 9.289854 13.207712 11.801585 9.863674 -13.955347 0.16839832 -1.4378254 -1.4926264 -8.292288 -1.7284741 -21.184923 1.7947127 26.91891 8.767761 2.8938174 1.285005 -2.7851028 11.442777 -9.067087 2.7329242 -2.0887902 -11.677161 9.855544 -3.302737 4.2721524 -6.6000576 15.537343 5.6724896 5.168569 -10.703037 -1.6553682 2.0939846 16.44382 3.497958 -0.64333665 5.5471306 5.053034 24.323555 -15.698821 4.584593 9.188529 14.509374 -4.12158 -2.4682853 -2.1493497 5.5983853 -1.1442049 10.579751 11.363243 11.690527 7.6825213 -11.614601 -2.4801333 -18.708332 9.147355 2.7724888 0.6659049 8.505 18.503227 -9.715622 5.788321 -19.06204 -5.3753066 1.5213672 2.5682492 -9.936029 9.881417 13.453011 17.215761 26.129465 4.322273 -7.6206822 -0.26476702 13.477316 -33.841854 18.403511 25.614864 -1.8605765 18.911903 22.046824 -13.323362 -9.938088 9.683755 18.508898 -6.3375077 9.818529 4.2170863 26.176247 5.6349807 -10.070568 1.0280101 1.6092849 9.153077 22.167147 -31.783281 -8.684601 23.44488 -17.88661 1.9064234 5.2055435 -0.45389283 -18.293797 4.3530517 -8.700773 7.469643 9.322682 21.75697 31.557314 -5.3987494 -22.31806 7.3460417 -10.487536 -12.947578 16.86063 0.8752611 12.211521 19.381298 -11.047554 13.298431 7.8729105 17.418993 -1.3679183 3.9494135 -3.912392 0.44771785 28.129618 8.495144 -18.676973 -18.408546 1.2905099 3.7789373 -9.661541 1.7854007 15.456429 7.669135 -3.9946404 -0.59060395 9.841833 14.757997 4.2151012 25.89371 -0.36727455 -2.9906268 1.5561898 6.3308764 8.538039 11.653549 8.386845 4.284163 -11.047554 -0.41756624 8.09381 5.3203855 6.686896 -11.176254 1.8251057 -2.74863 3.2422657 1.9575176 -8.871311 0.7444382 11.792752 -18.560677 2.7624798 -3.3268466 -6.763152 -6.8593407 19.287918 -7.067939 -9.242093 14.940679 -12.25405 10.220238 -35.06524 6.0950637 -13.656662 -0.20522755 -12.014213 11.777185 6.3858004 5.7537456 -8.238549 -10.997748 3.1260386 1.3665328 24.513851 -3.273703 -13.157099 -4.775339 -2.7960498 -3.4156036 5.7875586 -5.6594396 5.014294 7.120425 0.09932262 -2.8872836 -6.474705 19.409538 14.476573 -0.2404564 -2.7597873 1.9724423 6.1379275 -7.0947146 14.606611 -13.676631 -14.975349 -8.468539 6.169038 -10.997689 -3.036386 -9.082224 11.121557 0.053894326 6.2386603 -11.284635 15.525322 -7.623366 -10.311855 -5.022884 3.3043706 2.5566933 1.7946934 26.939327 -6.7047267 -7.8786325 15.566717 -7.9887 -9.655895 2.5961385 -8.963415 -1.1348293 16.540337 10.658933 4.899248 -8.471861 12.96233 11.573828 14.2866745 2.8241863 12.5139265 -2.2555988 9.428463 -9.756078 7.046409 1.0646517 6.108857 9.088484	1-stearoyl-2-arachidonoylphosphatidic acid is a phosphatidic acid in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoylphosphatidate(2-).
5283137	3.5987406 9.091143 -0.017708689 -4.0376163 -1.002081 -8.463923 -4.705043 2.9851441 -3.5045993 6.371517 5.3726497 -6.3224535 -0.673126 4.6614356 1.5084803 -1.3958927 5.1303697 1.6222603 -14.398188 5.4456487 -4.414194 -7.833391 -3.899268 -8.526067 -6.7264667 6.969761 3.473648 11.2061 -2.4264798 -6.2635813 0.36722082 -4.0779147 -0.74013066 7.687264 13.587214 4.6536374 -1.8405138 8.809362 -2.9520428 2.5501788 -3.242331 -3.804969 1.4610816 0.31589767 -8.604175 0.5519579 -0.9184351 3.0238166 -1.18207 7.528732 6.5695744 1.1373913 7.2533765 3.5148737 4.9325147 -3.4529896 -0.7976397 2.2579124 -0.038533255 -3.949018 2.0204911 -9.2116375 1.08502 11.457752 0.5865889 -1.4670179 2.154794 1.2261431 3.0086362 -8.183368 2.215038 2.1885996 -6.6959267 2.7463343 0.38133663 0.16024126 -6.3878055 8.797787 2.1000602 1.5318451 -6.258296 -2.7426171 2.3128664 7.4671545 2.287987 -3.7237175 1.9257901 -0.35656163 9.706979 -6.55479 2.4686003 2.747919 5.454592 -1.3761251 -1.5728203 0.6348555 0.036090374 -0.33668274 1.1675239 -0.48540664 4.8931923 0.25223082 -7.447667 -2.9235945 0.21915887 5.628825 -3.017334 1.5450857 1.8066916 7.3823867 -6.3624697 0.61461556 -5.843197 -3.2541444 3.2913952 -2.9964044 -4.549658 6.2711997 7.0614424 7.9423656 9.500159 2.6277223 -3.55743 -0.051145643 6.419804 -15.814822 9.73853 10.329565 -7.4333715 7.324035 7.4998612 -2.0856285 -6.878207 4.548284 10.812117 -2.5196714 4.0870256 1.4477847 12.0852995 4.960587 -2.5021996 0.6732234 2.2934785 6.2586603 10.273093 -10.806582 -5.124056 9.875419 -8.540008 0.9758426 1.6220298 -0.464599 -10.535691 2.4280841 -2.0805519 1.3538792 6.8670287 9.366041 13.614801 -4.3029685 -13.4240265 3.5828006 -3.121898 -5.257528 4.265505 -0.62668085 10.297561 8.481786 -6.2369404 3.3786025 1.1595639 9.173142 1.0613494 0.88002574 -2.265808 1.1590093 11.512052 6.6200156 -5.5170317 -4.34657 -0.981506 1.3325645 -8.94186 1.1824478 6.459728 2.2201955 -1.8311653 -4.7166147 4.742332 5.553603 4.223077 9.983837 0.3064655 -1.7716151 1.4869566 6.2929487 5.245081 3.9924455 4.9219284 2.5439932 0.0125668645 0.73677146 2.8939583 4.0452724 4.45342 -3.451533 0.6119952 -4.2047315 2.3020954 0.40168872 0.851366 1.2273836 2.3398335 -8.712779 1.8426555 0.23065197 -1.1756797 -4.7265053 4.668532 -5.20424 -2.0178351 3.270272 -3.3883827 6.1732206 -12.228055 -0.54516834 -8.795393 1.7596567 -3.399294 4.936259 3.7452266 -0.10113103 -0.065243036 -1.8743627 1.1329722 -1.0567536 9.750458 -1.2230484 -7.865312 -6.5744467 -3.2393095 -2.810112 -0.14346305 -1.91301 4.3735456 2.2986643 -2.1665883 -2.1885765 -4.549348 3.6478963 8.284959 1.3635975 -3.1783197 4.7264476 4.661501 -1.5424733 8.354584 -6.098749 -8.610372 -2.0102806 0.71878207 -4.766291 -2.7812254 -2.9124913 2.1394367 1.2334796 6.58268 -4.199779 7.65743 -2.3220022 -4.0195813 -0.791816 0.34330952 -0.33038348 4.108359 10.75598 -1.2754309 -2.6142972 4.7410274 -2.9671104 -5.163487 1.9571588 0.047701627 0.88884246 6.596668 0.20567572 -3.3430223 -3.2233806 8.266926 5.3163605 3.458334 -1.6459528 10.014998 -2.0869946 1.2280196 -8.042719 3.0206797 -1.013111 3.7855392 3.9427009	Thromboxane B2 is a member of the class of thromboxanes B that is (5Z,13E)-thromboxa-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a thromboxane B2(1-).
65832	-4.959744 2.3211675 0.17640366 -2.5064387 -0.67494035 -5.54085 -8.347331 -0.061862767 -5.4879756 5.2402844 8.609708 -9.592474 3.5942917 12.978242 5.2459025 -1.9989247 5.823452 1.0631019 -15.635624 7.123706 -4.285509 -0.8343935 1.0224395 -12.477404 -4.46046 1.6778548 -2.3558195 14.364575 -3.2647347 -5.9471684 3.5281792 -0.7536382 1.3335353 8.613754 4.272027 4.090785 0.7633633 7.155733 -0.20971787 -2.4485636 -1.6060522 0.4693569 -1.5943038 -8.845526 -1.625182 -8.060281 8.534263 -7.2544546 2.4942088 4.195306 8.908437 -2.154229 5.248599 4.05481 -0.9752034 -0.07736167 -0.43284637 -4.973229 -4.9524045 -4.853814 -6.5057425 -3.7106738 -1.6224625 11.357178 2.7595026 -2.005673 0.8388545 -2.9934354 1.1941423 3.5420618 -0.573089 2.2764935 -5.371248 5.192518 -5.1186132 -0.62712264 -5.9605365 9.45772 9.03653 8.838341 -0.6573407 -1.5651219 -0.8054844 3.1054058 0.88871473 -2.693942 1.6788132 -2.492589 14.686458 -1.8193617 -3.9779077 -5.049711 1.0739739 -0.6024205 3.7182033 2.423364 2.140963 0.6545635 0.4891129 3.3105335 1.2601585 -3.9632897 -3.8380542 -1.5201675 -2.2189384 6.484452 2.407465 -6.6081266 1.6939155 7.6227245 -5.5559735 -4.172931 -10.736824 -5.7954397 5.5408006 -2.2481596 2.5335667 4.3607526 -0.038666353 6.115263 6.127889 -0.50106233 -2.8893507 0.97124624 8.199909 -13.818352 9.687917 7.8299665 -1.6912125 5.5638685 9.188523 -4.210742 -11.638796 3.6280463 7.9770036 4.3832226 -2.2290685 -0.80819935 5.4805217 3.412414 -9.448975 1.0302964 -0.26527894 1.8323426 10.153424 -13.45278 -3.6519785 2.5191278 -9.532747 4.761308 7.389487 -7.611973 -12.968461 6.8750896 -2.584665 2.488108 2.7170575 2.30908 5.942929 -6.297989 -5.2048516 0.37733918 -4.7981653 -3.9891975 7.938524 -2.4535134 11.6069765 10.989387 -2.9496398 -1.4921461 2.6610396 4.5498347 5.1836715 -0.61994606 4.8412213 -8.090496 8.5118065 3.482899 -14.544892 -4.5389285 8.529533 0.29438528 -4.855137 -2.362245 7.072756 -0.5781962 -8.448692 6.254816 -0.024322473 3.7898517 6.4327865 -0.43419987 -0.7501931 -2.9397047 -0.77929837 -1.8237989 1.5142329 -1.3074719 3.2780228 1.4755691 3.342932 -5.8385415 3.8530834 1.6979518 0.8431558 -2.146504 -2.216692 -0.46108794 4.2176433 2.0268252 -3.8773446 7.2906957 3.5248058 -2.1009746 5.673615 3.8207853 -4.8426776 9.4385395 3.783857 -0.9871964 4.9327817 -9.2223425 -7.6366196 -1.0244579 -11.433426 -0.54932994 6.060479 -1.2881961 0.39631456 -1.127731 3.589144 13.352065 -1.6856472 -5.363297 -0.80284643 3.658458 -1.8717724 0.02343233 -0.2913695 -0.33584785 0.781742 -3.080341 0.9604343 -2.295672 -0.44758496 0.009164482 4.956628 -1.9637225 -6.314139 3.3759947 0.4875405 5.678447 10.657904 1.9848832 -5.758052 -2.0082803 3.1556478 -8.528011 0.6371647 -5.3490977 -1.3940057 -2.3420472 -6.4829955 0.87594336 -2.8154006 0.7531384 0.3141079 0.8767773 2.2605326 4.0325437 0.834498 -6.7010474 2.5719914 10.387381 15.414741 -4.948194 1.4015294 7.592143 3.4049003 -3.4829805 -14.264538 -9.599174 -14.549421 6.394023 7.8839617 -0.46468726 6.5818853 -2.9329243 6.1664925 1.3850579 4.0268955 4.6922297 11.488053 -5.5310307 3.1115975 -8.803295 -0.2805618 3.9282403 4.943161 7.4956183	Devapamil is a nitrile that acts as an L-type calcium channel blocker. It has a role as a calcium channel blocker, an anti-arrhythmia drug and a vasodilator agent. It is an aromatic ether, a nitrile and a tertiary amino compound.
65509	-2.215955 2.0724065 -1.6774048 -3.1002734 -0.089661345 -5.0534134 -1.6210825 2.2189429 -0.3633105 0.7331686 2.620807 -3.2235975 0.98217875 1.6001191 2.6614535 -0.7526747 2.2402987 -0.5368731 -5.4235635 3.1031823 -2.3854113 -4.178108 -0.23805165 -4.758631 1.3723531 -1.3431208 1.3221787 3.509907 -1.7833309 -3.8678195 -0.2237006 -1.5654815 2.116692 3.350243 0.40108895 4.267166 1.0447972 2.4248416 1.2866068 1.5194645 -1.814633 2.8171012 0.593531 -3.1395624 -1.1128813 -0.43918654 3.2682378 -0.5266239 -1.1054076 4.668904 4.5874763 0.14744727 1.7314408 3.1029985 0.75087523 -0.54785216 -1.7994943 -0.8819336 -1.2379987 -0.90685344 0.49581736 -0.9993624 0.39308715 0.95614517 -3.0342042 2.2338376 2.0129635 1.049369 -0.71420527 1.9907418 2.4247913 1.3244222 -3.3349574 0.059818566 -2.7536085 -1.4146487 -4.6347594 2.2198627 4.0754566 4.0196843 -1.2140859 -3.2724648 -0.97313964 1.5432835 1.268192 -2.0480263 -1.1783395 -0.30876395 4.142279 -0.8751907 -1.3001496 -2.1957948 -0.49223897 3.2594104 0.8800294 0.8508508 2.5604367 -1.2486304 -4.403942 -0.36328954 0.34172657 -2.6349998 -4.186126 -1.6849706 1.6200145 -0.5896206 -2.1780336 -2.7198021 0.50258476 1.5543617 -2.8053038 -1.6317873 -2.623708 -0.65161353 2.8904166 -2.4770153 2.0370004 2.0126038 0.8775702 4.7110696 1.2454938 -0.9770035 -2.0292456 -1.6741352 4.4284434 -3.0297165 4.906136 4.3629155 -1.7715544 1.3055683 2.7167592 1.9133215 -6.322184 2.5331397 4.4931087 1.9890959 -2.172759 -2.5462737 5.6866393 4.5937796 -1.0729595 -1.6784222 -1.1288977 2.202464 6.201032 -6.5866623 -2.1447656 2.0514414 -3.7786562 0.7863269 3.4522374 -2.2468204 -6.60306 2.0245838 0.28126836 -0.40450713 4.159195 0.50323135 1.9158869 -3.8851936 -3.350081 -0.8766005 -2.300686 -1.555878 3.269122 -3.2975326 6.5772867 3.0542433 -4.024603 -1.9161941 0.34212744 0.7551768 4.046588 -0.35797685 1.4828169 -1.4437914 4.720934 3.412634 -3.2939577 -0.18401043 3.8416183 -1.8347716 -4.5633564 0.7618094 1.9956794 0.19610426 -4.279231 1.4717824 -0.6859775 1.045153 4.3654327 -0.32227996 1.153204 -0.8132018 -3.1737301 -0.7800607 2.7568927 0.12703738 0.14305812 -1.3360744 -1.4468005 -4.3140726 0.55616343 2.900417 -1.7395049 0.13987517 1.9663491 -1.1338818 3.2050765 2.373754 -0.9164811 3.6233904 0.29758638 -0.08948827 3.9974408 0.65216285 -3.1176429 0.61786455 1.3974949 -1.1983352 1.2138959 -0.62387395 -5.706399 0.45121685 -4.177481 0.9417176 2.1538742 0.77927554 -0.43983647 -0.93078494 0.46726865 5.215638 -1.275085 -2.382692 -1.1445106 1.1503519 -0.93859595 0.047494035 -0.9818603 -1.52917 1.089375 -0.9436991 -1.7487655 -0.18876085 0.13464522 -2.5426314 2.2126992 0.061305404 -2.5147264 1.3216025 2.8800964 3.4708233 1.7136859 0.49666995 -3.081226 -0.2507353 2.745522 -2.7709918 1.5062239 -3.0307434 -0.61150646 -3.2457361 -2.5469334 1.1990427 -4.058494 -0.14130129 0.73718774 1.7534399 1.7631478 0.27400735 1.3927144 -0.33880427 1.595865 6.4760404 4.4758835 -2.191206 0.831878 2.6503155 1.0447874 0.6962542 -5.425814 -1.8531756 -0.235001 2.7534394 3.1852508 -2.8477259 1.7750721 -0.36136034 3.2361162 -0.24869506 3.6281915 -1.4187416 4.127853 -1.7857672 0.14457662 -4.3971014 1.3157508 -0.8137641 2.367592 2.8708632	4-acetamidosalicylic acid is a amidobenzoic acid that consists of salicylic acid bearing an acetamido substituent at position 4. It is an amidobenzoic acid and a monohydroxybenzoic acid. It derives from a salicylic acid.
3090777	-1.4768606 3.376973 -0.688185 -1.6191369 0.6115975 -5.914342 -3.260707 2.2500675 -2.8763683 0.8545461 2.930532 -3.7015448 1.4584959 3.1354804 1.1353126 -1.9469442 -0.06105259 1.39174 -6.2642703 3.7959046 -4.94587 -2.70673 -1.392256 -4.1101227 -0.27578032 0.31434727 -0.3579629 3.223598 -2.1745837 -3.465458 -2.3285894 -2.5894468 2.4833236 0.62847984 1.0893312 2.118815 1.1342077 2.659281 -0.49892634 3.6118753 -1.473612 -0.051831782 0.86641043 -1.6853902 -2.6649568 -0.833101 3.1451247 -0.24048053 -1.7692509 1.9692507 4.324513 0.76343393 1.7964514 2.2535405 -0.3419031 -2.1648862 -0.5719353 -3.8447213 -3.6811614 -0.6085052 -2.347099 0.24717832 1.1536534 1.1868222 -2.3801522 3.2281477 -1.2970227 0.38908648 -0.6283013 0.8921666 0.08230985 3.831172 -2.3720903 -1.1471368 -2.3624542 0.102494754 -2.519457 1.7463789 1.7263801 6.143081 0.26726782 -1.6428816 0.44817966 0.8809382 -1.281229 -0.5785493 2.5766573 0.29565972 2.0605443 0.24440674 -1.1125588 -1.3007314 -1.695728 0.8958074 -0.8703066 1.3213787 -0.64410657 -0.048105136 -6.081968 -0.53154606 -0.75483865 -0.72143054 -3.7174487 -2.9936037 1.8836457 -1.4154629 2.7006745 -3.6127048 0.18075274 0.737566 0.120292604 -4.9639645 -3.671438 -0.4280735 4.6444025 -2.9911876 5.3161874 0.6594508 2.2215228 4.4266753 1.64604 -1.4836295 -5.072662 0.12825766 4.530042 -4.0982985 3.1898422 4.656773 1.6625731 0.8498976 7.041462 -0.5208527 -5.167987 1.9819026 5.334634 1.8773983 -1.601267 -4.866385 2.8087888 3.51863 -1.9429492 0.0806066 0.8227209 4.6208463 7.9503407 -4.4814215 -0.100373045 1.2303123 -4.284606 2.3373656 5.049283 -1.1220946 -9.022729 0.009477839 -0.7384063 0.07480347 4.330826 0.049532086 1.2668257 -4.639511 -1.611318 1.3628987 -1.650744 -5.0619416 3.085397 -5.3989716 5.83266 2.1375513 -1.3284792 -1.0828228 -2.52799 0.35053533 3.2323532 -1.4437349 2.3985834 -2.8687408 3.8909307 0.73658574 -3.0872889 -4.4938545 7.8035097 -0.9943166 -3.0614276 -0.99543595 4.478725 -0.6044191 -5.1875095 2.1994824 -0.10467918 0.77652454 7.1039495 1.3695194 0.05364822 -2.5101032 -5.1381207 0.8890337 2.2242851 0.25911918 -1.3107262 -2.7443547 -0.9930887 -7.148199 2.3629925 0.60966545 0.18644291 0.743589 2.0890281 -0.527902 4.996357 2.966637 -0.92714995 4.818818 0.34520268 0.5763682 4.2913365 0.8669878 -3.6246943 1.6182257 -0.44848245 -1.7642245 0.49199185 -3.223919 -3.4980536 -1.1736361 -7.372925 0.14930063 1.7694614 -2.6864843 -0.24085985 -0.70216703 0.025860682 5.4819784 0.42062414 -1.8504153 -0.39934328 -0.49844784 0.82601506 -0.66696393 1.5477114 0.10142905 2.5813916 -3.2838228 -2.369048 -0.9573889 0.5206323 -2.9844651 0.8532362 1.0410725 -2.430034 2.920526 2.2434797 4.321527 0.45613366 0.58674634 -4.602902 0.8239265 3.8722768 -5.975708 1.8999457 -3.0321884 -0.27928594 -2.4540656 -3.0140233 1.5295359 -3.1552124 -0.016104907 0.7058431 1.3796849 1.9289868 0.8473312 0.2514658 -0.153983 1.9228774 6.9570456 7.3213415 -2.9440374 3.9756434 2.420028 -1.8075744 -2.4538426 -3.7487533 -5.5912523 -4.9741974 3.679858 3.6026716 -3.567451 3.0617716 0.31281662 3.705683 -1.7719023 4.8883877 1.6497934 4.4339075 -3.0528011 0.5753083 -1.8655887 0.2891043 1.025691 2.104289 2.4809203	Tryptophanate is an alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group. It is a conjugate base of a tryptophan.
86289674	5.5733337 15.144391 5.544899 -6.771376 1.6951618 -18.84829 -2.11308 7.807115 2.9591658 5.93009 9.620838 -9.665922 -3.9113772 2.3656669 -0.065768346 -5.962533 2.9564419 1.7595928 -22.213346 6.9599895 -12.3436985 -12.416563 -5.809454 -12.128931 -10.728166 6.499726 1.1575806 11.336606 -6.190234 -9.956958 -0.35246447 -5.8919787 -1.3935282 10.657435 17.463339 5.15147 -3.3353097 17.204596 -0.85225105 6.520535 -11.59824 -4.1591578 -3.652468 -7.5796165 -13.4545145 1.8604388 0.37616184 5.266247 -3.3631747 12.516777 16.637531 1.184613 11.562177 5.8493056 15.50961 -6.767697 0.24475116 0.8460461 -7.6352882 -5.24731 3.0267167 -14.47359 3.498128 15.509585 1.7224545 2.7360237 4.0800867 -0.0028815866 6.6576395 -4.665297 0.34803367 3.9816394 -13.722305 7.4722505 -2.466718 -1.5317698 -14.17559 10.995773 2.2028427 4.261522 -9.000277 -8.610173 -3.5889735 5.2052193 2.7150664 -0.7510737 11.64967 8.165488 16.226671 -7.013106 1.44377 3.7281637 4.529112 0.052483015 -3.6269712 -0.14090136 13.445405 -0.97029394 8.643617 3.0179918 12.031947 5.415047 -12.100715 -2.587504 -6.8268876 2.1248012 1.8637601 -1.786747 4.647273 12.594067 -10.7144985 2.8568838 -6.5651784 -0.6230387 10.442379 -0.5643397 -4.196667 3.2705097 12.530118 9.158986 17.666222 1.8483005 -17.160788 -2.694921 7.0089884 -23.65372 18.051876 17.214651 -2.5833158 13.684367 11.348188 -1.84696 -11.7470045 13.131506 20.27043 1.7162185 9.861265 0.5801503 21.469048 9.062604 -7.2523146 -0.197831 -1.174539 6.266051 23.141468 -18.448904 -5.120517 20.405994 -13.822989 3.5303125 10.412611 4.5862837 -15.286941 0.34009728 -3.1788297 6.867994 17.716785 17.18291 24.15298 -5.119364 -19.192245 4.746821 -12.615544 -7.3731694 9.392842 -5.004423 22.100725 10.742105 -16.136478 6.3641663 12.397147 17.298445 3.069486 -0.2507304 -3.7023559 -1.6209649 20.691656 11.557506 -6.0916724 -11.230053 -3.8353102 3.0584764 -10.632118 0.6587856 5.955634 0.74986064 1.5233828 -1.7380123 5.8261504 5.776493 5.601775 18.950396 2.214365 1.6351283 -2.9171715 2.1809072 5.3301954 6.5018406 -0.47860193 1.4455873 -10.147884 -3.53901 8.160525 13.057613 6.195935 -1.239739 0.6847682 3.1487885 4.6073637 11.287801 -3.62752 -3.0314097 -0.5419544 -7.106402 -4.246868 3.1016722 -6.5058374 -0.39824504 16.08376 -3.783337 -6.081522 1.9810172 -6.856288 10.412833 -17.878206 -5.9871144 -7.8927236 1.6723039 -3.952136 4.512147 2.691636 6.842903 -4.59255 -5.404688 1.3546755 1.1928911 20.170202 -3.2692196 -9.245901 -2.4124904 -0.24358968 -0.9452298 2.5994089 -5.0884395 11.00213 1.3963428 1.3324387 -3.1722226 -1.8007305 3.8094954 7.3464127 0.024977043 -3.3586426 2.1169934 5.7162337 3.6663988 4.4366884 -15.180028 -7.1104307 -0.41692048 0.42370516 -6.767502 2.5983438 -5.6562123 10.395636 -2.338398 1.5228837 -3.182011 10.729421 -5.659107 -3.5031786 0.4241769 6.4456005 -1.030751 12.860143 18.207613 -3.728788 -13.8496895 9.301599 1.9083652 1.26217 -5.9732876 -6.2638254 -2.3610337 13.688249 -1.9335918 1.5796254 -9.309655 8.149396 3.403024 12.08929 0.05544676 15.574486 -4.085614 6.487792 -14.401457 -0.88226295 -0.11235291 8.641479 8.505575	1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate).
24900164	-1.9264868 5.53528 -6.107129 -0.64871275 -6.834597 -4.259173 -5.8433533 0.2794358 0.6408469 2.590241 6.5976534 -7.7297053 1.4417014 10.755745 2.3655987 -0.57287395 6.5301046 1.7075373 -9.795851 3.913956 -2.9877107 -2.3457978 -4.383598 -5.3581214 -3.5584574 -2.8919024 -0.30998546 11.93758 -3.339315 -6.0568943 -0.6736187 -2.9190793 3.4282255 7.4494567 4.697588 3.242928 1.0058649 0.14579764 -0.067919604 -1.7111406 0.32612726 4.065356 4.652574 -5.6422005 -2.0161068 -3.9917684 6.022027 -3.1227698 -0.5697478 0.71422935 9.469304 -3.4628067 3.3841314 4.6540437 -2.5306935 1.0054553 -3.2290487 -3.7255082 -4.1334867 -3.3352292 1.8546644 -0.41293272 -3.8715997 6.8250756 -4.180694 0.56402695 2.0812094 3.2037854 0.46282294 2.5428245 -0.18434331 3.0037663 -2.5907571 -1.3827251 0.18918513 -3.8398066 -5.7998805 10.275026 8.899701 8.8384695 -0.6923503 -5.4048324 1.0421975 7.6303115 0.77728444 -3.5811968 1.8903897 -4.1209755 11.931222 -6.80322 -2.5299385 -4.2600503 0.53706515 2.403723 -2.7241228 5.952543 2.2106304 -0.89548075 -4.6875095 -0.8618287 -1.8918235 -6.9001026 -8.512049 -0.05648893 5.7885256 1.852255 0.77864033 -7.5351067 -3.4840624 7.542676 -2.3124151 -3.1017592 -4.4359136 -3.2479427 8.120652 -2.8123038 1.4099841 0.63255054 5.3795857 6.904215 -0.13996905 -2.0390751 -5.3116784 -0.7002834 7.95884 -9.228609 10.605242 5.34001 0.62712777 6.0142646 5.3320346 -0.9654921 -12.009612 4.4032435 11.733326 2.131937 3.0566952 1.2197502 5.2399497 10.086489 -2.1660283 -1.299949 -0.9228653 4.7231336 9.549448 -4.9062853 -6.7326293 7.219267 -3.6002872 0.3308282 4.1446505 -1.7669306 -14.299436 2.5619664 0.8731271 -2.0556676 5.712351 2.9312744 2.95981 -7.270728 -4.4264283 0.82899153 -10.513666 -1.8456974 1.0537995 -8.077979 13.360451 6.69793 -8.442207 -5.033742 -1.3556849 1.6807909 7.8121915 -1.6658536 1.0224854 -3.9726963 2.7449262 6.279979 -3.2476187 5.2611294 2.54786 0.5467672 -6.5697584 -3.2866883 4.18044 -3.6969523 -6.77797 6.7981343 -0.7364894 0.6725636 8.173954 1.7397152 4.2036405 -3.0891678 -2.4564545 1.2623463 6.2709146 -2.7213202 0.9913811 2.4923291 4.179725 -7.179683 2.0712614 5.085634 2.7412848 4.785757 3.4558742 -7.3325105 4.0135865 4.0707674 1.2475162 5.350426 2.9109888 0.9473096 7.300348 1.3338503 -0.17387718 1.2335646 -2.3974686 0.6137735 7.8609447 -11.097282 -4.8749022 -3.5612524 -8.667241 -2.7913406 3.864829 -4.910721 -0.62995285 -1.5119343 1.5651984 8.125223 3.804558 -2.8407757 -0.6038883 0.31607652 -1.5768778 0.6568688 -0.2565374 -4.362492 -1.2045245 -8.148844 -6.5540504 0.6952094 -4.6403728 -3.0882053 4.9901385 2.235598 -6.3789644 -0.38099796 6.961247 6.0008707 4.3071866 -0.34019879 -4.4221206 2.4726446 3.1439176 -5.279607 0.657694 -5.857722 -3.7442713 -3.8474195 -9.504201 2.7181182 -9.0366535 -0.9965602 -0.6098434 1.1910727 3.4286714 3.5906866 2.4803529 -4.6084085 -2.0919602 10.896598 9.3833685 -5.02977 2.2374804 4.793785 -2.0908668 -5.357306 -12.789621 -4.3430524 -8.198537 6.1414957 5.596261 -5.37881 -2.8982139 1.9639764 6.446504 1.788458 1.864367 0.12130079 12.3816595 -2.5926645 2.417611 -7.3126597 3.634108 -1.5010659 -0.15467447 6.292739	6-methoxyspirotryprostatin B is an indole alkaloid isolated from a marine-derived fungal strain Aspergillus sydowii PFW1-13 and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an azaspiro compound, an indole alkaloid, an aromatic ether and a member of indolones.
1796510	2.0286832 1.9230534 -1.2121904 -0.7328713 -2.2739282 -1.1827564 -1.1055769 0.0034496486 -0.8994666 1.001478 0.35012332 -0.8237866 -0.6722876 0.7093334 -1.4449213 1.5664507 3.0348384 0.6788467 -0.5130807 2.8420904 -2.6259646 -0.40286076 -2.2596002 -2.5357988 -1.5771283 0.52191657 0.4800431 2.5381043 -0.976716 0.2866213 0.22006364 1.7281656 1.4091557 2.4602816 2.7803004 0.02363503 -0.48847005 0.76128364 0.13363527 0.55705273 -2.2951097 1.2499738 2.1784635 0.68159354 0.045445845 0.45733047 0.62124556 -0.49476457 -1.4941633 1.0004354 1.1920714 -0.4083865 -0.06374828 0.45230505 0.2747611 1.8588054 0.58425796 1.8099118 -1.7820641 0.08357541 1.4203645 -0.7643917 -0.17285314 2.7084553 -1.5715269 0.6131502 -0.44456357 1.7758019 1.1057402 -1.0562043 -0.19160496 3.2245107 -1.6094705 -2.3469539 0.6764282 -2.708816 -1.1798416 3.0348914 2.3950365 1.611412 -1.9744039 -2.4556377 -0.33845803 2.815217 2.671963 -2.7787507 0.45388353 -0.4650654 4.143698 -1.7226424 0.4590277 -0.7610437 -1.6201212 2.7014832 -2.1730762 2.0887542 -1.7997928 -1.5994856 -1.9194791 -0.30799872 1.5111517 -3.5081594 -3.4544826 -1.3391492 2.6949856 0.1851391 -3.0049336 -1.5794139 -2.242333 3.0342667 -0.6044172 -0.42741603 0.8424763 0.5529397 2.6936364 -3.9221275 0.15785418 1.1580458 2.026328 2.3706083 -0.40199596 0.45610136 -2.7840407 -1.8449271 3.0867708 -3.0416353 4.7924724 1.3978665 -0.66258335 2.357215 1.4894017 0.9301311 -5.3496704 3.1878386 5.0813303 0.80867755 2.2828877 0.5693015 3.2981696 2.6729283 -1.0808862 -0.8886667 1.0463312 3.1609454 1.2628814 -1.7123854 -2.091516 3.6640391 -0.79809606 1.8937898 -1.3010345 0.40283665 -1.2707559 -0.4082419 0.82111657 -1.2595005 3.5023663 0.7907374 2.108455 -1.7946498 -3.4362955 -0.64952433 -3.9990854 -0.47877887 -2.5171442 -3.047465 4.6396437 1.7442486 -0.6560312 -1.0529475 -1.9734902 -0.35672566 2.076013 -0.753838 -0.17464817 -0.37437558 0.023836851 3.106028 -1.0382807 1.2371895 0.78765094 0.34542108 -2.364166 0.889895 2.6121385 -0.96892756 0.36178926 -0.5433175 0.08785504 0.4256225 3.8954117 2.2493143 2.5439646 -1.9584992 -2.0408719 0.9896356 1.7203685 0.022883952 0.13236557 0.4392016 0.7080624 -0.07479304 1.6482315 2.3982043 0.6089949 2.0410533 1.1199617 0.55532587 -0.9046332 3.2111413 1.2230946 0.21093102 -0.26295158 0.2599226 3.9391418 0.9370556 -0.35878736 -3.6005657 -0.9432527 0.5639552 2.1593502 -1.1184419 -2.0932148 -1.0097471 -1.1669565 -2.1179738 -0.72299594 -0.17418902 -1.1841111 1.1194059 -2.2741802 -0.25092703 1.0577542 -0.3492602 0.59413344 2.07525 0.21784475 1.310218 -0.048190065 -1.0916218 -0.13977742 -2.9316196 -2.7118988 0.9558004 -2.5548034 -1.3342496 1.4751356 1.83933 -1.6890076 -0.40761727 2.8434885 1.0526258 0.6833856 0.8361081 -1.3056848 2.1415179 3.1057036 -4.1352196 0.87293005 -1.1964381 -3.7655962 -0.017986596 -1.903371 0.5682644 -3.9475594 -1.5979664 0.4765111 -0.7892405 3.096394 0.9321647 -0.78064716 0.8364991 -0.16609594 1.6396838 2.8316526 -1.8116091 -1.934336 -2.2670093 -2.4872172 -1.6456406 -3.464763 -1.7722304 -0.8348164 -0.110159755 -0.122233115 -3.6824608 -1.6920228 -0.8494851 2.4519372 0.12897055 1.7305737 -2.7907372 3.2364595 -0.27910957 -0.76805484 -3.3848746 0.5268987 -1.8780017 0.905782 1.8395821	(R)-nipecotic acid is the (R)-enantiopmer of nipecotic acid. It is an enantiomer of a (S)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid zwitterion.
11693711	-3.1435761 3.6660876 -5.0268855 -0.5585802 0.25435272 -5.012126 -7.053761 2.296039 -0.9683428 2.3655748 6.5464306 -7.4116507 -1.0697639 11.287936 0.16110824 -1.7956394 6.7672997 -1.0615215 -11.428727 6.070876 -9.482855 -1.2798902 2.8853886 -6.134449 -1.8508228 -3.3134863 1.2878438 5.9390564 -2.7033226 -3.4609005 -3.4932163 0.24732615 3.8844643 8.75572 -1.0397907 5.963458 7.324369 2.3108206 -2.3924732 -0.022048712 -1.7147187 1.019782 0.24516073 -3.95523 -6.311221 -1.418972 8.445996 -4.6759086 1.0490936 2.0191991 5.9437375 3.3400846 5.2208424 2.462029 -3.3095694 1.8088666 -2.7614257 -6.790077 -5.6287813 -3.3449953 3.0289168 0.9076891 0.39737585 0.36141768 -3.9671361 2.1049938 2.0872753 4.208091 1.6672271 3.2686443 0.5988426 2.505589 -1.8852069 -1.24663 -4.1534786 -4.2289605 -4.5297265 5.1298866 12.67183 7.4831734 6.1320443 -4.175775 -0.24155468 3.2019017 0.6311364 -3.058083 -0.36925602 1.4935021 9.463152 -2.0658245 -7.0326624 -6.846089 0.6500887 2.2070663 -1.3086952 4.5886335 6.614232 -1.5656681 -5.5201273 4.0593863 -1.8792603 -3.6911154 -3.8342311 0.79403025 -0.00942941 2.0380514 0.6569162 -1.2243714 0.19779123 4.780836 -6.9544373 -1.6370944 -1.974216 -4.7195673 2.0015085 -2.6019502 0.4576229 3.0513277 -0.3569706 6.8878856 4.9383483 -5.3325815 -6.7149467 -4.9421716 4.2483997 -5.392462 11.491393 4.4676523 1.4574682 6.1917477 7.947427 -3.7200403 -10.856167 6.042264 7.4877934 3.5178993 1.7860299 -4.7136207 2.459969 7.1713524 -2.9670615 -0.2596536 0.49988967 5.347576 11.512043 -7.6901855 -5.4814525 6.556218 -5.402288 1.0115092 5.117076 -7.1347446 -8.481995 2.277378 -2.3831487 -3.7873113 5.1833143 2.5434299 1.1658504 -5.048861 0.0764793 -0.45587307 -7.7553353 0.3584035 1.4461693 -6.5332847 10.400519 2.8200293 -5.649925 -4.468378 -0.28053254 0.51937354 10.390229 -0.5848166 5.561198 -4.615665 7.7172737 3.6972277 -2.4730482 1.9352078 9.698216 2.4253068 -2.5814335 -3.1213062 6.565484 -1.2962618 -8.817689 5.5778 2.301854 2.3772488 12.509596 3.207368 1.2485293 -4.402232 -2.7994576 -3.5351892 2.1588295 -2.6124263 -3.347388 2.3501823 1.2103121 -7.1700864 2.2112634 3.1081498 -1.0387905 5.3918595 -0.60921746 -4.027606 7.523234 5.4277267 -3.02424 6.915096 2.0685763 6.6100354 7.791646 3.652704 -2.0422478 4.3356233 -7.431287 -2.2761996 2.4467628 -7.909044 -9.219992 -5.512802 -7.120523 -2.6189482 4.3176126 -2.1996107 3.8110433 -3.0939999 3.9887154 14.639818 1.188549 -2.7575803 -0.7423137 2.437225 -1.3134139 2.7435465 1.3345804 -0.25862116 1.7140638 -4.724599 -3.6020145 4.3560433 -1.5996412 -1.7360706 8.83671 3.1142018 -6.9722958 0.9802143 3.144511 9.023809 8.606107 -1.1521715 -10.790393 0.3458562 3.4743822 -5.763042 3.37106 -6.0485826 -0.006436944 -1.879284 -4.8498554 1.849982 -7.1955028 -2.5248735 0.54510105 1.9962584 1.408375 4.1239667 5.7268934 -3.7326949 3.5987782 9.720609 12.417331 -7.0597653 2.6074867 3.581239 -0.5585626 -4.3909183 -11.637496 -2.9133523 -8.849739 7.310149 5.9433184 -4.0034647 1.7256744 -3.3415234 3.0874782 1.4741448 6.0672126 0.40057528 8.7032585 -5.532013 1.8864146 -7.566057 -0.121853665 7.2782116 3.3095427 3.9427354	Pyrasulfotole is a pyrazole pesticide that is 1,3-dimethylpyrazol-5-ol in thich the hydrogen at position 4 has been replaced by a 2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl group. A 4-hydroxyphenylpyruvate dioxygenase inhibitor, it is used as a herbicide (particularly in conjunction with the safener mefenpyr-diethyl) to control various broad-leaved weeds. It has a role as a herbicide, a carotenoid biosynthesis inhibitor, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and an agrochemical. It is a pyrazole pesticide, an aromatic ketone, a sulfone and a member of (trifluoromethyl)benzenes.
44244678	10.909543 23.608152 7.743677 -21.613949 9.183622 -23.120186 -9.358818 22.66036 -12.047642 11.021136 21.307913 -25.287724 3.66933 -11.500845 -7.044764 -12.827894 -2.403415 20.02245 -35.54273 1.4542816 -20.825314 -12.6476 -1.6065784 -41.123802 -12.230019 22.575705 -0.45945072 28.740444 -21.59256 -20.034403 3.242858 -15.480474 -5.630835 20.327251 24.942 18.033453 -15.712005 47.81779 -6.5414596 20.249289 -11.908523 -24.00921 -6.151235 -14.6681385 -37.17269 -1.5853343 -6.884638 13.090029 -2.8889446 21.553944 28.087357 12.236735 18.872202 19.183933 20.918915 -25.456491 6.3379555 -5.649554 -4.276015 -13.584527 -6.8154893 -36.490597 9.310804 44.287067 16.461807 2.569705 1.3212723 -6.389064 18.193192 -1.253725 -1.1714901 -0.28757444 -21.624886 23.08488 -8.499026 2.511083 -10.590706 22.442268 5.7991133 10.237548 -23.268959 -7.8804693 -0.20147657 21.187994 6.5717306 -1.3081912 17.784086 16.922968 43.680122 -22.129759 6.8068123 19.53495 19.062603 -3.2086234 -1.669242 -2.5537982 13.739435 -5.736865 22.956879 24.205666 22.758184 18.253544 -18.246864 -4.1405897 -31.982967 12.176667 8.281853 0.5508818 10.876308 34.60803 -15.821082 13.666166 -28.7901 -3.2407067 8.6441765 0.3340396 -8.746659 9.957405 21.785744 27.300152 39.387936 11.906531 -31.478579 -3.2556725 15.264452 -50.712963 30.813189 39.478527 6.727917 26.258976 38.85701 -20.11836 -16.716873 20.436737 30.645758 -7.712471 16.00562 12.925395 48.31446 3.2117102 -22.096056 0.88370275 -2.3346434 16.986397 42.912933 -52.891994 -15.113832 43.836975 -31.678099 7.4635363 17.048141 3.7143905 -25.86418 7.7490473 -19.291306 16.489618 27.011848 42.101192 53.834473 -5.8631673 -37.38767 5.3837776 -26.115187 -25.093693 26.029217 -0.29024336 29.666012 30.375206 -21.368315 24.666197 19.394577 31.379473 -2.603646 0.9107881 -10.268682 -5.73541 52.259773 18.920334 -38.169197 -43.12795 4.076331 3.8771467 -17.748898 4.6858025 25.934732 16.80728 -3.2857544 3.076673 18.473661 27.30591 10.206341 46.595512 -6.1648045 -3.409553 -3.7780523 4.1002264 6.0130014 23.18826 11.63625 4.533451 -30.283497 -6.058682 15.307024 17.082283 9.64631 -21.271158 2.9187994 2.5086923 1.0282061 9.028679 -13.982203 -5.1349134 15.447682 -28.52701 -2.8838112 1.0635066 -23.615673 -3.590802 37.72201 -9.948422 -13.602989 17.539017 -18.9252 18.983929 -62.778908 3.8831496 -19.401913 4.2661247 -21.656801 22.923763 3.693885 12.430029 -21.637318 -19.173351 3.7214363 3.5452716 44.921593 0.17891306 -17.165308 2.1091661 -0.2924959 -7.351467 12.420135 -11.319945 16.459587 7.7204266 6.779166 -9.35255 -9.456399 24.798655 20.73117 -2.8833623 -3.5408673 2.2273395 5.0738287 -7.0929995 18.452682 -32.602684 -21.083284 -11.31218 7.452093 -20.501265 1.465287 -16.830593 25.415556 -4.5139523 1.5269613 -20.527998 25.21151 -14.942426 -16.965757 -8.342093 9.175078 2.5967085 11.741112 43.69468 -16.2096 -25.669333 23.896362 -9.89653 -11.416429 -8.699387 -14.026547 -8.809725 31.43302 9.187446 8.237537 -7.8572836 21.10517 13.088553 30.918732 4.7774777 24.485584 -4.536666 15.4732485 -27.165213 13.036855 -0.67416286 15.44735 21.630714	12-aminolauroyl tripalmitoyl cardiolipin is a cardiolipin derivative in which three of the phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl) with the fourth being 12-aminolauroyl (12-aminododecanoyl). It is a conjugate acid of a 12-aminolauroyl tripalmitoyl cardiolipin(2-).
196831	-2.4041982 1.9746264 -3.772703 -4.8925376 -4.080137 -7.4003196 -6.977024 0.40557945 -0.9578238 4.460395 11.281955 -9.717187 3.1016262 17.276518 9.0512295 -0.9268204 8.633716 -1.3788788 -16.524666 2.9534094 -0.5208806 -6.9397216 -2.466 -9.886607 -2.0366259 -3.7970467 0.49022275 17.603397 -2.334169 -1.2288659 2.561221 -1.6357766 6.126661 4.5651226 5.115087 5.1157484 0.72892153 3.331186 0.54610056 -6.089355 1.2698258 2.15906 -0.14634901 -10.543669 1.700398 -5.616676 8.300926 -6.332212 3.418425 9.597711 7.592824 -5.808824 7.5685515 9.208461 2.1131644 3.6190164 -8.083888 -4.272437 -5.784561 -4.6736326 -0.59175074 -4.2343335 -3.8846674 10.089764 -2.9908438 -2.9269555 4.011808 0.3733715 2.5862954 4.4526587 4.508963 -0.063636646 -5.2266083 1.2862805 -1.1868671 -3.3384893 -11.477987 12.717023 10.645553 3.3696597 -3.2347672 -4.439555 -2.4744911 1.8500806 2.905295 -3.0033631 -1.5537386 -7.6296425 12.686823 -3.206402 -3.162852 -4.1921062 4.133606 -0.7521356 1.0232261 3.7443395 3.5372972 0.9369377 -1.5902723 -3.0817773 3.6042776 -11.399587 -12.0372095 -5.648336 4.098777 6.060717 -1.4142215 -6.016006 3.6720576 0.9219897 -4.3282104 -1.6455355 -7.4263554 -3.0494397 6.9116154 -8.63364 -0.29644948 1.3053112 5.7228985 10.648144 6.6579375 2.5159547 2.0392065 0.76959395 9.1206455 -14.57713 9.334946 7.321549 -6.746334 5.9301906 3.9617205 1.7771974 -14.951433 4.1040034 14.978743 5.6985364 -1.0574434 1.2548783 12.32497 12.443338 -8.16593 -2.758079 -4.3652916 7.2292376 8.468484 -16.346613 -2.4553618 -0.079445176 -12.252479 3.7466178 2.4572108 -2.068593 -19.794031 6.260956 -0.00085417926 1.7237786 9.099626 4.946868 6.5443406 -10.431609 -11.844274 2.1117973 -1.8060503 -7.669499 6.8077555 -3.978578 9.840846 10.354527 -5.17673 -3.8861425 1.7961962 7.466884 5.651793 -0.06150882 -2.2324069 -2.8700275 7.9716597 8.460912 -6.3388023 1.3682871 3.9415362 -1.084263 -11.536474 -4.5795355 7.8169575 -2.9819643 -6.7439847 1.9485974 0.8707499 2.9310517 3.521573 3.3992336 3.8147802 -0.8699801 -3.7134619 1.4545188 6.5055127 -4.866331 1.1990591 1.7014925 4.7109427 -5.341348 4.7617164 5.6365805 -0.112745166 -0.5124865 -0.34572887 -4.082354 4.4404025 2.3082974 -5.320553 5.998624 0.5937161 -6.3825045 6.1265945 2.4929767 3.5176685 2.3340561 0.92125726 -1.8094387 4.9046106 -3.902651 -7.8819866 2.1242445 -9.749785 -0.5334431 4.977879 -1.8735125 1.06837 -3.5389888 4.5880976 7.2535043 1.05987 -4.8097324 0.31261694 2.3739932 -3.073348 -1.3670043 -3.664346 -6.101001 0.3560026 -3.4859793 -3.8071032 -2.3403997 -0.43019694 0.7475141 4.2917075 1.1470641 -3.066696 2.853908 0.32330585 6.2224364 4.8249836 1.8666033 -3.3843813 -3.541257 3.9404266 -9.452888 0.260025 -5.332929 -3.2554994 -9.818654 -7.500521 3.9570749 -9.740772 3.7859068 -0.19907644 4.8296256 2.912388 5.448362 1.1724766 -5.8210783 2.8298762 13.118452 9.303876 -3.4573119 3.96778 7.960698 3.5123649 -1.3558103 -17.451687 -1.2621987 -11.21866 6.2873073 7.4933925 -7.715239 3.1524084 -0.272991 12.089465 2.857205 4.8992496 2.828934 11.285618 -1.197159 1.050528 -7.791534 1.1802633 -1.8961831 2.9740007 6.374174	Licorisoflavan A is a member of the class of hydroxyisoflavans that is the 7-O-methyl derivative of licoricidin. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is an aromatic ether, a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a licoricidin.
216283	-0.6936686 4.786119 0.71790385 -0.7409943 -2.6369367 -12.966376 -3.139562 2.95072 5.907899 4.69738 3.7467153 -6.6185794 -3.9892771 12.250562 5.816398 -2.6753166 9.3262615 -2.7378094 -18.387451 7.159856 -6.182064 -9.9555235 -4.7504053 -5.8802 -5.451375 0.3985346 0.20986108 10.980368 -1.8627973 -4.4720206 1.5012002 -1.2805556 5.9495296 8.653785 9.120887 2.7236214 1.0277853 5.282818 -0.35547912 -1.4323655 -6.085666 3.337214 0.66075945 -5.004568 0.44066834 -2.6333997 6.6034966 -0.42899448 0.41729027 13.070735 7.1427903 -2.1280506 7.915565 1.9934754 6.2578073 3.862933 -5.1119375 0.6257411 -2.691731 -1.3507488 2.024335 -5.763411 -1.2585424 4.8916025 -2.4614568 -1.842227 3.2927375 3.8900363 0.5729134 -2.523419 1.2368007 2.7377546 -4.5796304 4.0134754 0.64853394 -4.0349708 -11.711687 12.286563 4.940049 4.354583 -2.448238 -4.3120933 0.25051504 2.0402317 3.0314198 -2.4338667 5.083825 -0.8539598 9.983109 -5.366953 -0.6323236 -4.894922 -1.0477262 1.4342937 0.4040655 -0.7297853 4.566359 4.0699263 -1.4866487 -0.87132126 1.9595176 -4.7346935 -8.4359665 -0.7256701 6.4555955 4.2559223 -1.517446 -0.7657526 3.3617213 3.3541098 -7.2223377 1.0891101 0.39401376 -3.0250611 10.269323 -6.382333 -2.2730036 1.1871252 7.4315705 8.68259 6.60519 1.6093874 -7.0259953 -4.01031 6.727347 -14.321273 10.565577 7.9031343 -8.078384 8.361634 2.1374795 1.8565989 -10.3414135 7.03644 16.027117 5.4817452 1.7445828 -1.4094173 7.4433904 11.672936 -7.2385154 -2.2337852 2.2766607 6.43295 15.8719425 -8.215297 -5.753488 8.101325 -11.466004 1.323316 8.157391 -2.5027022 -13.43013 4.949454 -2.151184 2.75053 9.337265 4.6041517 8.506516 -7.111299 -8.3915205 1.0751373 -5.9565463 -4.8011093 5.2672334 -1.5070009 18.928232 7.736968 -6.457226 -4.130569 4.29351 8.128704 6.6524363 -2.9289093 -0.30546653 -1.0815129 8.479557 6.9098425 -3.4856558 3.8432486 -0.75230384 -0.82256716 -9.183615 -0.7574042 2.327969 -2.0756817 -1.551616 -1.6479187 1.0388623 -0.1342921 5.7471857 0.7257439 1.1574917 2.9503384 -1.5373011 3.6092682 3.1022253 -1.5574919 -0.2615501 1.3966277 1.997523 -5.4605336 4.1981173 8.370796 1.1884512 0.9725571 -2.9650462 -2.72151 3.072446 4.3599405 1.3308569 2.6695952 -3.3252113 -2.1902564 0.050277047 6.4824867 -0.70636976 3.7336125 0.9945972 -3.7766173 1.8711663 -7.7738013 -4.801886 1.1877178 -5.6694164 -6.4390793 -0.5509405 -0.7455849 4.823599 -1.0117651 4.4496026 7.4879208 5.5769143 -0.07738664 -3.5734866 -0.14078557 4.824722 2.207715 -6.027866 -5.9966955 -1.2580583 -6.2999687 -5.336105 -1.5017569 4.315327 1.6166302 3.355115 -2.4390647 -5.248301 -1.5780379 3.2778883 8.108825 1.8575947 3.118815 -0.31794274 4.0857544 3.0660484 -9.270334 -3.2579515 -2.7441208 -4.29196 -3.0841815 -1.7306355 2.0403264 -5.7018003 -2.6264844 2.7076206 0.78211105 5.3448324 3.1331923 2.604741 -3.0331976 0.24404137 7.0282454 14.20061 3.6009214 0.7170823 1.4284271 2.4235702 1.7848663 -8.951955 -4.9761724 -4.974567 4.9653893 7.733173 -6.9144497 -4.353177 -3.4470947 12.877861 4.9580817 3.0153196 -1.5842773 15.128345 -3.1997738 2.5348375 -11.114178 0.7668825 -1.1739093 4.643321 5.0005674	Marmesinin is a member of the class of psoralens that is (-)-marmesin in which the hydroxy hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, a P450 inhibitor and an antioxidant. It is a beta-D-glucoside, a member of psoralens and a monosaccharide derivative. It derives from a nodakenetin.
71308401	6.593674 5.473319 -2.686407 -1.4482937 -4.337159 -4.5460563 -5.006086 -1.5628535 1.7670143 7.223357 6.286663 -5.7389565 -1.7984891 10.242067 0.4931866 1.2311165 9.442663 -1.7910143 -7.8555117 6.051679 -7.443682 -7.1394405 -8.35542 -0.66326964 -8.780522 2.271403 0.72579896 15.205427 -0.7359001 -4.922712 2.198122 2.428129 -1.5268111 5.929348 10.770425 -0.4879828 -1.4933752 2.925735 -5.837793 0.18524244 -5.137146 2.0224423 10.452563 -0.34234276 -1.0548549 -3.057092 4.121442 -2.2435064 -2.3348303 4.41527 5.176443 -3.7320678 4.312597 -1.365788 1.0897735 7.0949 1.7819029 6.47292 -1.5010363 0.05813162 5.3373656 -6.808362 -2.5848203 9.597904 -3.4424531 -2.8341413 3.0144193 4.8254857 2.4242842 -3.2544303 -5.442709 2.5025642 -3.6498444 -1.8019879 5.2720037 -5.878705 -1.6814133 9.354068 4.7553554 4.4635725 -3.1141207 -1.9392147 -0.7844714 7.6276064 2.6472979 -7.9805846 4.3503866 -4.6283116 12.520402 -6.300612 4.7339473 -3.0242548 -4.158976 2.2347798 -3.3691294 6.227162 -2.571119 0.9902917 -3.81209 -1.2650514 0.55849254 -9.719462 -8.491478 1.0562298 6.998753 4.0576754 -8.477305 -6.8904424 -7.0221677 7.805037 -7.9709783 1.512527 5.7695665 -0.090436324 7.0162754 -5.582113 -0.8853719 -0.904348 5.5477676 7.3272214 2.139956 3.6617637 -3.9580925 -2.9206784 7.215697 -9.32011 9.505757 3.9079282 -4.796884 7.9712095 3.7800121 1.4921615 -9.246762 1.1368867 7.908325 1.6683085 6.5548577 4.888795 6.9162045 6.9359026 -5.580723 0.48648986 0.48194763 5.3829308 -1.1870553 -2.8771544 -5.713536 5.575438 -3.3834405 -0.18488447 -4.231574 -1.9438368 -6.10326 2.6093128 4.848501 -3.2207386 5.119911 3.1268163 4.793428 -3.7387354 -6.2485495 1.7570857 -7.3044147 -4.0387464 -11.356995 -3.0854585 8.008987 1.2036388 -2.9406595 -3.0945494 -2.4314096 3.2927635 1.4379427 0.6717181 -3.729231 -2.7147725 -1.1709676 8.4606085 -2.0798995 3.136059 -2.7121527 6.260806 -6.69133 -0.08222978 5.643256 0.0036154836 -0.16901813 -0.2524228 3.3554168 3.3623512 6.361116 6.713391 5.5797553 -7.0017867 2.183294 2.6914344 6.083557 0.42188364 2.3192196 3.545804 4.6860204 1.3612561 6.1165524 6.8722005 5.612341 6.783038 2.7968688 -0.9283343 1.1132694 5.1038423 0.9612623 -2.5893996 -4.887082 -4.718828 1.8316245 3.3710313 2.01471 -5.082244 -2.5550845 1.0611792 5.4887605 -6.7497907 -3.2085147 0.4153539 1.3658903 -7.094995 -3.4361608 0.13495886 -1.3861711 5.8544617 -1.1287595 -1.7769228 5.3620086 0.007311702 2.6460886 2.8278263 3.1019518 1.6081264 0.14568403 -8.015956 -6.0645046 -2.942509 -4.010296 2.0445015 -4.979693 -0.47295624 -0.7823137 5.4738946 -1.7893173 -5.166939 3.3447642 1.0300847 -1.255039 3.730965 -1.0332013 7.429776 6.055338 -3.8578625 1.0418751 2.4282203 -6.0176277 2.139784 -5.3081446 0.36987293 -6.323836 -3.9841068 1.4933416 -3.0109236 5.9359636 -0.08356217 -1.2260653 -2.3121767 -5.016406 6.0496664 7.873774 -1.7332938 -1.1907762 -2.7989135 -3.0847774 -7.871035 -9.500662 -3.991931 0.6969239 1.99023 0.7485303 -8.104102 -12.423727 -1.4919771 10.50425 4.1219134 1.7720768 -2.3529844 12.005907 -0.97971606 -3.8675015 -10.694689 0.8790838 -3.6359649 0.79767346 4.848513	5beta-pregnan-20alpha-ol-3-one is a 3-oxo-5beta-steroid that is 5beta-pregnan-3-one carrying an additional 20alpha-hydroxy substituent. It is a 20-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-pregnane.
91851320	-3.378205 9.003948 5.3659263 -0.33170956 1.1108851 -25.426239 2.8154411 -0.8481967 15.45432 5.366735 -0.9987725 -6.7696886 -11.627401 8.014475 6.0463915 -2.9716833 6.5199523 -10.879988 -29.993946 13.9002495 -6.893421 -19.416311 -13.9714985 -6.664463 -11.474094 3.1879423 3.4263463 7.2272916 2.1638868 -7.9391375 2.6807625 -2.0154107 4.4088764 11.198294 21.130716 0.6502671 -6.1973653 12.446878 3.5395901 0.41794187 -14.198509 5.0080023 -2.0797162 1.8272617 -4.177797 0.48275688 -0.7798534 8.5398855 -1.5238715 26.27161 9.003042 -3.5822322 12.423177 1.5314546 19.237251 0.38725948 -4.7269254 12.057488 -4.1310983 -2.7228746 5.8404655 -9.368539 1.5947089 6.708422 -7.7930436 -0.015221953 5.4379506 5.2346067 -1.6461512 -9.944102 1.6426109 6.0703273 -12.345162 5.5136175 0.5797429 -7.847579 -20.646639 14.047772 -1.618398 2.608871 -11.281608 -9.709088 -6.7601194 3.4897342 6.4829216 -2.6379187 11.8643055 3.3905935 9.778668 -4.439964 -1.5154772 -0.74163103 -0.14332524 4.555501 -1.8274856 -5.7626977 11.516109 3.9037213 -0.24630652 -4.597684 11.66354 -0.68028116 -17.413654 -0.7694577 11.6845875 4.9742713 -1.1210827 2.6074605 2.6469793 5.8511853 -9.244237 7.4226685 5.1094303 -2.975022 18.19434 -12.13079 -5.4046936 6.521183 13.030292 9.94379 11.788288 3.6337833 -14.74336 -4.9457946 7.650072 -24.009031 19.745205 10.325374 -15.596883 10.63418 -0.13913953 6.0221252 -15.078012 19.75004 26.946947 5.446705 6.905393 -4.0075974 19.731466 16.955717 -9.737084 0.2515691 4.987085 5.374307 27.888088 -9.403197 -10.18124 20.068684 -15.832391 2.7659144 11.690462 4.785335 -12.474125 5.0855894 -0.02938126 7.554549 22.83828 12.224643 24.607897 -5.840625 -22.872034 1.501156 -10.8233 -1.3619895 7.4627156 -3.439642 35.137394 9.552129 -13.006109 0.07958082 10.114423 13.960609 10.62742 -3.137255 -3.6944222 1.3371638 16.745966 15.7678795 -3.8606458 -1.6728168 -13.267672 2.6065025 -12.812602 0.25469366 1.8054115 -4.5890102 4.263226 -10.624171 3.695571 -1.6607089 9.065586 6.6810913 3.1857839 8.01862 1.1015054 9.811495 2.200335 1.8127184 2.684463 2.523518 0.64373904 -2.0770748 6.7381644 16.179682 6.375933 -1.4854947 -2.839038 0.4526981 -0.38497066 9.937103 3.1322536 -2.8122108 -9.588507 -4.571886 -6.5741625 10.725505 -3.2950535 0.46388036 6.6835485 -8.169264 -2.6617258 -1.2771406 -1.2457342 12.15839 -4.942345 -12.155211 -12.187093 3.441174 5.717198 5.4120045 0.48984545 2.8246908 3.2684896 2.4516618 -3.3768036 1.5500904 13.874312 -0.72995764 -16.942139 -7.776946 -4.6019373 -2.4676204 -1.4848161 -2.5791008 10.932324 3.03991 1.7972951 -9.004241 -3.2135124 -2.495034 4.314994 4.5241456 -7.9857345 7.3830314 8.565901 11.090893 0.0994222 -18.462204 -8.657503 4.5258384 -9.023318 -7.8240223 3.2131672 -1.0046694 2.3559644 -5.143489 9.414593 6.3586454 11.924393 -2.280637 0.9654444 1.3836344 1.566148 1.1663307 18.879862 18.494148 -1.6546212 -8.551451 9.303061 8.265415 0.86419076 -3.8250422 2.7315688 -0.18639503 12.355227 -11.248758 -7.202732 -5.327053 15.041203 4.737291 6.119922 -7.7113976 22.25008 -1.7690585 5.572569 -18.60182 -2.8658085 -4.610439 10.4208355 5.3474245	Beta-D-GlcpNAc-(1->6)-alpha-D-Glcp-(1->2)-D-Glcp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
24459	-0.11683495 0.58596665 -1.1832039 0.5679985 -1.8012333 1.4478817 0.5817782 -0.50230354 -0.49640962 -0.69598913 1.2899287 0.15824777 0.8032526 -0.87584114 0.723298 -0.18568295 -0.18110988 -0.8571634 -1.660139 1.5723252 -1.446258 -0.28992736 -0.11199302 -0.20061743 -1.4341006 0.1913987 -1.0968113 0.6352874 1.2617388 -1.6689405 -1.4116801 -0.49040028 1.4460019 1.4692719 0.82855153 0.112654105 0.8095014 -0.5404925 1.9433194 -0.43289727 -1.0030843 -0.9211839 0.92539704 -1.0307186 -0.58261037 -0.22585605 1.3036615 -1.6322364 -1.0118432 -0.40985566 0.7843098 0.09365161 0.680259 0.40447223 1.319011 1.8774815 -1.123727 -0.9908767 -0.4483748 0.31902105 0.07074132 0.5648298 0.16579565 1.2720506 -1.1831253 1.2785279 0.6945213 0.23088802 -0.105744936 0.006490946 -0.2142871 2.0207832 -0.21778178 -0.80391115 -0.522272 0.70237416 0.15872614 0.9983479 0.2703791 0.91905236 -0.052001595 -0.21606414 0.6733657 0.66068184 0.14092758 -0.9637086 -0.19662018 -0.677171 1.4703667 -0.20707873 0.3447802 -1.2168267 0.32031333 0.13601413 -0.23193175 0.98341537 0.29703724 -0.43457085 -1.0050648 -0.021647822 1.4155258 -0.22233725 -0.4167348 -0.5676614 0.5424962 -0.18871176 0.7016601 0.4358962 -0.59045184 0.9450135 0.14414553 0.005354166 -0.13716193 -0.3199087 -1.2550256 0.8941641 0.0074332505 -0.027482241 -0.08896992 -0.008909404 -0.9595579 -1.0909691 -0.44652995 0.26609823 -0.8765092 -0.28968 -0.29712504 0.42649895 0.41036564 -0.0738325 1.0308492 -1.6895307 -1.6604639 1.1754065 0.7505208 0.16278556 0.8163221 -0.6534896 0.97118855 -0.4426216 0.89937025 1.5330658 0.11535926 -0.014350884 1.0155505 -1.0584785 -1.5631795 1.2484572 0.34626037 -0.34354076 0.25185472 -0.3773166 -0.0030930191 0.1575056 -0.065463245 0.7429061 1.2071459 0.027234316 -1.7851188 -0.66378754 0.45305374 -0.36023375 -0.65098095 1.3410136 -0.37544388 -1.9485044 2.3813858 0.9878588 -0.9899941 0.8289856 -0.9780098 -0.4512134 0.15228818 0.083946526 0.97353655 -0.8531462 0.15900327 -1.1970681 0.043228716 -0.25050795 0.2550242 0.42652464 -0.32807043 -0.3401073 -0.30257046 1.2797441 -1.7660041 1.2084458 -0.2779708 -0.108928084 1.1502929 1.4119503 0.38254794 -0.4225621 0.52746975 0.033189707 1.3286414 -0.70957756 0.5326855 -0.038354263 0.8642044 -0.76691896 1.6222489 0.2804427 0.362663 -0.32751924 -0.82343686 -0.8035407 -0.74334115 0.08096659 -0.6109454 1.1299417 1.3639826 -0.17826982 2.150124 -0.07021031 -1.0482087 1.043972 0.04860398 2.2668154 2.1607687 -1.9118047 0.29256976 -0.34749532 -0.64428115 0.23551399 -0.24435264 -2.0689955 0.839898 0.25908375 1.6357498 1.2595466 0.85087514 0.66558367 0.443816 -0.14126317 -0.17473136 1.1195368 -0.064365864 1.2045894 -0.057535492 -2.2553723 -0.42039126 1.3597605 -1.9458158 -0.6270603 1.3037176 -0.36963838 -2.2765284 -1.3079125 -0.24286194 -0.13735464 2.1133988 0.37210214 0.05192665 0.3310553 0.07760915 0.41372976 -0.103818804 -0.6695703 -0.58871627 1.112006 -0.5858767 0.5150913 -0.461631 -1.1969855 0.03956098 -0.7320734 1.1185793 0.058023427 -1.0893623 -0.2383568 0.17113584 0.80601 1.1336393 -2.045236 0.4210189 1.0561607 -0.1881116 -1.1450888 -0.49777067 -0.81902975 -0.8384012 0.8645996 1.0129752 -0.24478102 -0.89778686 0.505766 -0.3910804 0.098460406 0.24187939 0.10008299 -0.46929327 -1.082677 1.8101989 1.1987082 0.5034822 1.0765254 -0.39814582 -0.5953826	Lead(II) chloride is an inorganic chloride consisting of two chlorine atoms covalently bound to a central lead atom. It is a lead coordination entity and an inorganic chloride.
90659808	3.5855622 10.159014 6.0136228 -14.229834 5.560484 -16.917007 -4.3309197 10.557492 -5.610099 6.828599 9.342247 -18.223501 -2.4721332 -3.981236 -1.9068888 -8.442777 -2.613458 6.286033 -25.795507 2.5716934 -13.684873 -13.608889 -3.9807396 -26.83358 -7.954051 16.651928 2.3102825 15.199005 -10.05859 -12.497516 3.5216331 -9.839746 -0.26815218 14.579134 18.46869 11.214045 -12.504382 30.010155 -4.1073923 14.106797 -9.844379 -17.19283 -1.8094337 -2.8330715 -19.25738 -0.64695716 -5.8378296 9.602444 -1.4190475 21.831814 15.430132 6.3861666 14.491423 9.992462 15.537906 -13.036203 3.1750443 1.8027539 0.36976993 -6.2935634 -2.593918 -23.659208 4.4195585 25.031334 9.787951 0.6309128 -0.26287174 -1.3347824 3.7479942 -6.47798 -1.1800487 -2.0509908 -11.315124 13.3098755 -4.1626487 -1.6335211 -7.252069 14.6594305 0.5649706 3.270366 -16.930141 -7.1097846 -0.6107794 14.289069 6.6381774 -2.0652683 11.672963 7.343548 25.534153 -11.963735 4.9458394 11.662546 9.614377 -1.5615994 2.5261712 -3.1789656 5.501378 1.7041796 9.479768 14.28646 13.678968 9.874048 -14.367369 -1.3997359 -11.382675 10.8663435 2.700241 5.8631334 7.011119 18.551685 -11.915071 12.888452 -12.178007 -4.230187 9.490306 -6.9673557 -5.0523777 9.488564 15.666634 20.880276 25.093643 9.548556 -19.795883 -2.579144 8.993458 -33.484512 18.503263 23.079395 -2.337212 14.110946 21.069242 -10.609944 -11.16001 14.347307 20.980894 -3.6369941 10.545542 3.9546068 30.742214 2.1437159 -16.339283 2.287115 3.7482708 10.962132 29.814425 -30.1265 -12.967406 26.401585 -20.299686 3.9173923 10.86224 1.2839596 -15.10716 7.7514763 -11.091973 9.482822 18.410582 23.088303 34.670223 -2.8187554 -24.917145 3.958765 -14.497499 -14.941924 17.048912 2.2615058 22.976439 19.150806 -11.587963 14.187043 10.543716 21.337387 0.09093923 -0.86538434 -6.308403 -1.1306714 30.969467 15.48999 -26.172573 -27.162363 -2.0995698 3.5300925 -12.818871 4.151574 14.800047 7.411558 -1.0413648 -2.6402245 11.738154 17.268595 7.4650497 25.318316 -6.186966 0.98335683 -1.0170109 5.7921586 0.8201332 14.354122 10.902949 3.0445535 -12.210059 -2.3588412 8.92823 11.89879 5.2685137 -16.247944 -0.38718238 1.6202561 -0.6167777 4.339459 -6.2338448 -3.4267755 6.7013154 -18.49772 -2.4376101 3.1552029 -15.557939 -2.3731892 17.986454 -10.408158 -7.3203278 9.857466 -9.054037 12.172475 -34.85807 -0.14712247 -13.51545 1.2142764 -11.309234 16.641264 -0.89808106 3.6120071 -10.475885 -7.291308 0.64682937 0.63241446 25.3668 2.1738605 -13.405937 0.9632019 -2.845394 -8.154104 6.2369943 -5.7037683 11.703037 8.24721 5.2978716 -8.978674 -8.271723 13.627356 12.294333 -0.43665004 -4.4073367 7.26937 5.5788097 -2.6497908 11.118352 -20.284605 -16.142204 -6.472599 0.2826782 -13.103129 0.1428814 -8.150783 11.678757 -2.7795997 4.286212 -10.831005 18.833868 -7.139547 -9.798409 -7.061721 1.7149547 4.3303647 8.394461 26.724478 -8.860186 -10.962173 16.761765 -4.973789 -8.79212 -3.870555 -4.393308 -4.6058273 21.759789 4.3382144 0.006445855 -2.02264 17.361675 12.075163 17.77282 2.482874 19.364061 -1.2187996 8.349272 -20.161566 9.704316 -2.3257384 11.937511 11.67182	Beta-D-glucosyl-(1<->1')-N-docosanoylsphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
138756230	-3.6932573 36.104286 20.485989 1.2367946 8.541477 -87.21902 5.3167734 0.014802426 52.820744 16.75831 -3.4275477 -25.169971 -39.26345 32.1498 22.64626 -13.401137 20.89086 -30.659542 -111.363754 49.920105 -24.371077 -61.27555 -47.94505 -26.71392 -47.964844 14.451874 5.4529176 27.093214 3.8340235 -27.619108 6.1628704 -4.101612 14.731107 38.775707 78.31394 -1.335752 -20.468918 50.230423 9.084093 -0.39060742 -52.77271 13.533767 -9.986023 8.140323 -15.020686 -0.57982796 -3.5275295 23.01478 -4.7832947 89.738754 32.167385 -12.499304 40.837444 2.7958858 68.61272 1.3699113 -17.593569 35.65245 -15.588089 -6.4946065 15.099508 -36.050064 -1.0056591 29.626022 -19.293238 -2.8124352 13.716943 15.853956 -2.0782096 -36.141052 3.8305886 20.229818 -37.780224 27.548977 4.396022 -23.575375 -69.84744 54.52398 -11.401338 13.183631 -38.499542 -32.092762 -18.915377 12.389154 19.439137 -7.222518 41.795696 14.945139 35.643684 -21.18809 -4.3528156 -2.1500044 1.3062011 8.54971 -5.4605293 -25.707794 39.56288 9.304342 4.3406553 -11.580666 40.360218 1.3817673 -58.529873 -1.4287974 38.152695 23.085623 6.484322 3.9133775 10.171256 22.524107 -29.190395 30.548666 17.307878 -11.012662 65.02541 -37.684456 -22.580881 15.662177 48.74292 32.39351 47.220028 13.08551 -56.267567 -17.16559 23.684746 -94.66688 68.20844 35.565292 -51.50838 36.913013 1.324286 8.806467 -44.227016 65.19928 94.882095 20.798536 29.35887 -10.357564 59.426544 56.05745 -37.299152 3.882181 17.829763 15.661477 101.34891 -32.69477 -36.60786 73.03801 -56.254654 12.611589 46.153988 16.982702 -37.97331 13.563824 -7.5128045 37.30161 75.408226 47.307205 85.70984 -17.240887 -78.39038 6.283213 -35.12679 -3.6180089 31.035152 -9.59731 126.49084 33.92172 -38.77315 2.4991345 37.052708 47.45315 33.590622 -17.240555 -11.943157 6.703865 58.8792 46.73266 -15.4278755 -8.901271 -46.71353 12.481163 -45.176025 -3.13644 12.018337 -12.72504 15.1537895 -39.652897 12.3159075 -6.4441767 30.863367 27.306187 7.3700495 29.123196 3.6417508 34.62431 4.268201 5.44553 11.175614 8.802185 -2.2776792 -7.7084656 25.211275 57.8661 26.778488 -10.368982 -16.914267 0.11932257 -5.8028207 36.32235 7.064067 -12.472997 -35.32334 -23.914635 -24.510519 37.947193 -11.222602 2.518694 25.686716 -31.25743 -12.413668 -9.137483 0.40908495 38.739872 -22.646408 -41.891754 -46.176563 5.5841837 22.995148 18.275724 2.2534893 11.69197 15.605718 5.539847 -11.57474 6.511592 57.796265 -0.54265004 -60.554455 -27.27588 -14.815224 -16.234137 -2.5101087 -7.855272 40.16684 10.912055 7.106651 -37.092686 -8.595789 -4.7674685 11.902143 15.180204 -23.982536 25.2458 32.12199 43.154015 -1.136488 -71.83254 -34.846684 13.4191475 -33.145306 -25.705101 12.364561 -6.526031 12.721829 -23.680067 32.25693 17.087072 36.421997 -5.8930817 -1.3028102 6.3307095 5.4810395 0.29432243 67.509125 68.00534 -3.7102919 -30.709078 34.26643 26.349709 8.069366 -22.155169 1.2418154 -3.197798 45.034126 -36.3607 -24.823164 -22.203356 52.30504 16.99185 16.468233 -22.096079 77.881996 -3.5695198 26.998644 -56.861103 -10.049701 -16.73145 34.332222 19.605555	Alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-ManO[CH2]6N3 is an oligosaccharide derivative that consists of the dodecasaccharide alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man linked at the reducing end glycosidically to a 6-azidohexyl group. It is an oligosaccharide derivative, a glycoside and an azide. It contains an alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-yl group.
3334	-1.3655672 6.5347605 -1.603034 -3.7983289 2.8694956 -6.9291577 -7.1524014 0.9631779 -4.761944 1.8776816 6.193187 -5.039188 2.9520006 6.7966847 3.7185462 -2.5084646 2.051696 1.1479394 -7.922841 6.4801254 -3.938353 -0.41568267 -0.29525915 -6.420235 -1.7465724 -1.3695047 -0.3676025 5.8496513 -1.9897069 -5.0802126 -1.926217 -0.77194864 2.242906 5.9669185 0.6967423 5.410006 1.4675115 2.7430909 2.1869307 0.19541939 -0.7647643 3.4529545 1.7679639 -1.5027641 -2.264341 -3.8824885 7.7823377 -3.7715092 -0.36346662 2.8941016 7.030544 -0.25885025 2.529744 3.333364 -0.84440583 -2.0581915 -0.6005384 -4.532571 -5.3389583 -0.015905172 -2.6485777 -0.091065526 -0.09505054 3.824788 -2.4283874 1.7907184 -2.8558843 1.3170717 -2.1301847 2.6888692 0.03772804 3.506579 -2.9388974 0.4733402 -3.214904 0.3668268 -5.6306415 4.63962 4.1341314 7.2025433 0.52998114 -3.5157247 1.7851102 1.6982309 -2.7217226 -0.88340896 0.007287562 -1.2695162 5.312804 -1.7378424 -3.5817955 -4.7128096 -0.022182792 4.028087 2.2038288 1.4647462 -0.64662176 -1.3727106 -5.1028337 0.12684783 -2.8039742 -3.0336576 -4.0733423 -2.5378313 3.224221 0.21157473 1.001965 -5.6920457 -0.35922265 4.933542 -2.9259465 -6.2432995 -6.314025 -1.6552587 5.378576 -4.3344936 4.6904535 1.7953687 1.055543 4.7087975 2.7617652 -2.024527 -5.894641 -2.475995 9.88849 -6.0948324 8.01558 3.5849626 0.68027735 1.8921087 5.5548587 -0.03950549 -8.5190325 4.770828 5.8834047 3.4310002 -3.4961705 -4.317672 2.2211013 6.0964828 -1.864152 -1.752107 0.067394376 4.029575 9.895828 -4.6059675 -2.080911 3.086934 -7.097179 2.9655128 8.301703 -2.3138883 -11.634806 1.9324985 -1.7619495 -1.1750599 1.8880186 -0.032834366 1.7864547 -9.401723 -2.7863493 -1.0207424 -5.9005394 -3.5087025 4.2852063 -4.9922423 11.124794 5.30693 -3.4010916 -2.33718 -1.705697 -3.2178183 6.174817 -0.7807906 5.3805237 -4.277906 5.0815425 0.08798669 -4.7373137 0.3683135 7.9692903 -1.193984 -1.96606 -0.027043499 5.280376 -0.82619417 -8.397788 3.2238083 -1.7805026 -0.4831742 9.405123 -3.1023912 -1.1751976 -5.1554255 -5.4356627 -1.6294839 2.9106483 -1.8181431 0.19745496 -2.5173893 1.7690109 -8.955215 2.2908442 3.2040732 -0.32416928 1.7946289 1.1851771 -0.6021874 7.3537383 3.1860192 -1.7534199 8.197626 2.6427 3.368263 6.1341906 3.8164625 -4.197019 4.489373 -1.4607526 -2.0534246 3.8070989 -9.440364 -5.7798276 -3.2884777 -9.219227 1.4921747 7.545546 -4.3997626 1.0075095 -3.4769876 2.1907535 8.663173 0.45881057 -3.8629892 -2.5709543 2.170321 -0.67603433 0.52035654 1.9318177 0.42142728 3.5516148 -4.871123 -2.47182 -1.3946687 -1.8620929 -3.4052703 4.6051955 -0.73351014 -3.6480103 3.705062 2.7455819 5.42229 4.976318 -2.5685747 -4.09763 0.9971441 3.9381933 -4.7134204 0.7619014 -5.795593 -0.8219172 -2.4764528 -8.442244 3.1978104 -6.100102 0.03013879 -2.023258 2.0470762 2.613907 4.040209 1.9226463 -1.3640971 3.655813 8.88386 10.566148 -6.156196 5.1621413 3.742673 0.23207238 -2.114981 -7.0343127 -7.559302 -4.958115 7.0013638 3.4710362 -0.56074524 5.279834 -1.8021827 4.2062154 -3.3219724 3.0553005 2.1169312 6.5872536 -3.691981 2.3368602 -3.448624 0.6209825 1.8723482 0.48934448 3.1171992	Fenbendazole is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted at positons 2 and 5 by (methoxycarbonyl)amino and phenylsulfanediyl groups, respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug. It is a member of benzimidazoles, a carbamate ester and an aryl sulfide.
5284466	0.4200605 0.48919404 -0.046384126 -0.08995254 0.095782846 1.176073 -0.09563899 -0.2568995 -0.6322157 0.057243545 1.1294528 -0.6034596 -0.62306476 0.88664913 0.79915476 -0.6257287 -0.026090948 -0.03933657 -0.7612039 0.53988653 -0.24978314 0.37272102 -0.055724964 0.62916553 0.25806436 0.31358564 -1.1077049 -0.26800975 0.39590406 -0.975986 0.19968343 -0.7018392 0.25371107 0.014198959 0.48988044 -1.1802106 0.12239213 0.6645057 0.5855577 -0.25545606 -0.70941967 -0.12573947 -0.61413276 -0.40547696 0.102416545 0.51890993 0.72623944 -0.7315221 -0.088798806 -0.14677924 0.29247072 -0.25925693 0.18981922 -0.24073292 0.5371363 0.40613276 -0.72432274 -0.2567995 -0.55347246 0.16678134 0.25194728 -0.05376952 0.1289824 0.17141339 0.074285865 0.5760449 -0.23026851 0.099267475 -0.42028654 0.33881083 -0.4106028 -0.024454117 -0.3162228 -0.13617817 0.12743634 0.10105005 -0.15790512 0.4755749 0.35510162 0.17559466 -0.011973888 -0.18872985 -0.5796217 0.4692278 -0.16425209 -0.5266987 0.15817861 -0.24036092 0.6657468 0.41017935 0.24795668 -1.1928134 -0.14377014 -0.24792421 -0.15664099 0.46657977 0.564465 0.07910234 0.24685752 -0.17909518 0.7190293 -0.467638 -0.20461532 0.13332543 -0.08569111 -0.31704423 0.5090395 0.054093614 0.5359502 -0.09135419 -0.42886424 0.65369684 0.26631412 0.42106724 0.6173773 0.59045666 0.09306169 -0.9229742 -0.3423641 0.103685126 0.1983501 -0.4249009 -0.270177 0.38385558 -0.17198165 -0.45304364 0.26672184 0.508859 0.27819157 0.2988024 -0.22072409 -0.3937327 -0.20793647 -0.05697967 -0.17842394 -0.018157445 0.7532426 -0.49107254 -0.13086323 -0.6045071 -0.37463033 0.46163854 0.35268927 -0.41063735 0.3945807 0.6498339 0.04378411 0.26519775 -0.10610771 -0.00298947 0.30445844 -0.23962295 -0.8759542 -0.23677637 -1.1160537 0.49117 0.15987463 0.18425174 -0.33704743 -0.08800875 0.99817055 0.051781725 -0.1978942 0.09578374 0.53158855 -0.31809723 0.50763226 0.34634683 0.09187874 0.6242392 0.48410594 0.23687392 -0.08684085 0.604159 0.2505863 0.5710313 0.23741627 -0.3423541 0.02896192 -0.43418592 -0.24941236 -0.034271825 0.05393303 -0.8934753 -0.09061153 -0.09253906 -1.0894802 0.78110963 0.43115994 0.1641099 0.7661526 1.1528571 -0.38238633 0.11733908 -0.3082429 -0.5884273 0.4781573 0.16703689 0.05977907 0.28370494 0.23682845 -0.6392796 0.46107578 0.3798989 0.22582123 -0.31427774 -0.21682525 0.18654363 0.25144204 0.9293354 -0.6033625 0.40906453 0.42527014 0.12489706 0.3142399 0.22396408 -0.15722452 0.9580618 0.22684813 0.5852445 0.40963072 -1.2180727 0.3441651 -0.76178557 -0.44085243 -0.2382723 0.120453276 -0.9212018 0.40235218 0.22195382 0.9876671 0.83736515 0.21152368 0.52035564 0.12070045 0.055050038 -0.07918693 0.7859683 -0.068923086 0.17253082 0.7594516 -1.2825283 -0.6840003 0.17862761 -0.5318091 -0.19945918 0.40759343 0.16167708 -0.77692145 -0.40079853 -0.3825184 0.7858549 1.0914662 1.1057225 0.58272976 0.68115103 -0.0817114 -0.07609529 -0.01161328 -0.7546711 0.24179 0.54209584 0.077710226 0.017805241 0.32040384 -0.2098822 -1.0760207 -0.46010914 0.26737782 0.5318249 0.037005544 -0.31527603 0.24756752 0.73417866 0.39424956 -0.9035245 0.32849717 0.22944893 -0.120633155 -0.34773296 0.18336819 -0.8198598 -0.63957506 0.61494684 0.8562334 -0.13041466 0.28672853 -0.36000293 -0.49342203 0.19908491 0.15803613 -0.4231551 0.37346524 -1.1446396 0.45144972 -0.29559892 -0.62834156 -0.14335273 0.068631165 -0.5756861	Tin(II) chloride (anhydrous) is an inorganic chloride that has formula Cl2Sn. It has a role as a reducing agent, a food additive and a mordant. It is a tin molecular entity and an inorganic chloride. It contains a tin(2+).
3315	-6.7815576 9.051763 -17.372606 -2.9749448 3.662218 -25.868422 -18.813997 6.3992085 -3.966794 11.488149 20.567467 -28.642067 -2.9979658 24.97524 19.83191 -4.1250844 11.212106 -4.664914 -39.189705 13.106147 -16.204212 -9.378907 4.5147557 -11.563713 5.6041193 -5.9480534 -3.3207474 17.27615 -17.216427 -12.764581 -9.208073 2.9330373 7.3435574 17.027908 -3.2226832 16.329693 -4.945055 10.514386 3.3129544 -3.1020966 -4.7157826 5.833232 -0.5097461 -5.7442245 -5.566965 -2.1956127 25.575787 -15.733651 -5.4775114 19.75201 10.727265 5.139411 12.140612 12.20329 -2.4119806 7.5470247 -22.839365 -5.89041 -13.52456 -8.610014 7.236313 -2.3232374 -1.0679106 -3.1428106 -14.001781 4.64015 2.8211508 11.772588 -4.7097416 12.028737 12.63705 -5.079232 -5.0081124 0.52858937 -7.7979183 -10.980754 -18.237478 19.892353 31.428967 30.150974 9.072694 -16.47453 -4.9022474 9.16684 -5.5094156 -2.2727926 -6.3356295 1.5867422 20.57255 -6.6598406 -2.703744 -15.309085 -11.857323 3.6127706 5.4346375 7.18527 16.242899 -8.549596 -14.202875 7.9690866 -14.324771 -9.401151 -23.245573 1.7232087 16.177526 -2.631178 -1.2572979 -13.452484 8.512247 1.0821464 -29.97847 2.3568316 -5.006527 -10.10873 19.36991 -5.626203 11.137497 3.3383734 -2.1396549 26.281965 12.258232 -5.8524003 -17.589163 -16.892504 22.980207 -7.376592 17.994076 10.049104 -3.9479623 11.896234 11.800947 -0.2480239 -12.827339 8.48646 13.320606 0.6591577 1.249049 -19.30975 6.6535416 17.994576 -15.296089 -8.298341 -2.4478683 3.4150193 32.98686 -7.8597226 -13.367737 9.601504 -17.30218 -1.0545837 27.648657 -18.606783 -20.520176 -4.2047024 -8.027592 4.92708 13.718929 2.0155306 0.6676471 -11.360954 -0.61973363 -1.5339742 -17.284332 1.5583243 20.306273 -10.656354 25.28948 7.84779 -8.911917 -14.091753 5.9888797 2.667902 21.169718 -4.3875775 5.180549 2.5155325 21.125126 8.5390215 -10.469418 -0.36752474 12.415891 7.275551 -12.689831 -9.922664 11.107787 4.674969 -14.507592 9.237907 2.2069912 1.5606785 24.517344 3.2942286 7.2380295 3.3959985 -17.906263 -7.831368 8.847995 -2.7414377 -5.720782 -11.680997 -1.9439793 -35.462845 11.790556 8.528411 6.008183 9.998115 -1.3110636 -4.5852065 22.356724 13.859597 -15.28605 25.460878 1.3645358 11.702218 11.827277 6.5051947 -0.35112292 10.734268 -8.758526 -13.058677 -4.821391 -26.350952 -16.312864 -3.5064874 -13.6503315 -7.0554504 21.437695 -7.1597886 11.589755 -10.586681 9.610693 32.087208 1.9164218 -1.2982954 -10.0575485 4.722821 -2.6591582 0.31061077 -1.575794 -4.8284283 4.4356594 -20.572605 -7.742964 5.8009195 -6.9384923 -4.912654 20.78767 -6.328624 -5.003422 8.5323515 -1.7968782 18.204796 13.800574 0.5778391 -17.00831 0.987394 6.4639025 -13.613527 6.5733147 -15.384492 5.309513 -13.075351 -7.3284526 13.168275 -18.515837 -4.7849503 -3.0830202 9.242929 -2.4196165 18.075466 6.952383 -6.1963625 -0.8663266 32.154778 28.664703 -12.871708 11.54288 10.700097 11.394358 -4.9941015 -23.326256 -23.46139 -11.6660595 20.141241 24.52396 -21.659227 20.917227 -0.90990233 18.363287 1.0714524 9.432655 -8.077577 22.259504 -9.502443 1.8295059 -10.733812 2.2903109 7.4467406 10.538998 8.061114	Evans blue free acid is a naphthalenesulfonic acid that is the free acid form of the dye Evans blue. The tetrasodium salt is used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a sodium channel blocker and a teratogenic agent. It is a bis(azo) compound, a naphthalenesulfonic acid, a member of azobenzenes, a member of naphthols, a member of biphenyls, an aminonaphthalene and a primary arylamine. It is a conjugate acid of an Evans blue(4-).
93362	-1.99527 1.8012906 -1.5724118 -1.520969 1.8882945 -4.949657 -2.8174691 2.128838 -2.4101748 1.39915 4.8471084 -3.8837738 1.3601763 2.2943993 2.977313 -2.965048 -0.17053002 -1.0761969 -7.0024886 4.643751 -4.7131834 -2.2667785 -1.7735722 -4.842598 -0.54933363 -0.6917866 0.29034868 4.6108456 -4.117629 -4.3633823 -1.2704146 -1.3984785 0.9730037 5.869468 0.36753425 3.8634257 -0.5981154 3.6708355 0.7468071 -0.1796157 -1.0853227 2.3826258 1.9065032 0.47734487 -2.7000008 -2.513091 6.0164 -3.0911925 -1.9064151 3.8322608 4.9039426 0.6122617 3.618492 2.8928018 0.0800938 0.55461663 -1.8570315 -1.2890589 -3.0212383 -1.2066857 -0.11220668 -0.11319685 0.093521 2.040285 -4.1289434 2.6966481 0.5291781 -0.03568004 -0.5748959 2.4616058 1.0362132 0.81316197 -1.7966796 1.2548562 -3.027805 -1.851219 -5.3560457 3.1173797 4.25573 6.23801 0.12758748 -1.9031019 -0.50503993 2.219362 -0.5853443 -2.5322642 -1.9717824 0.22513843 5.019828 0.17367518 -2.3305993 -2.6930194 -1.6448779 3.9531903 0.5331844 0.7360749 3.6213758 -2.6715422 -3.086228 1.403351 -2.3385382 -0.56933916 -3.6649024 0.43925706 1.4508294 0.4784681 -0.8231239 -4.6192136 -0.066300884 3.505677 -5.017395 -2.18779 -2.7702613 -1.3565847 1.9452692 -1.0125151 3.1083815 2.1890666 -0.4957348 4.7940073 1.3339635 -0.7614387 -2.7017996 -3.321961 5.0250764 -3.9206731 6.633215 1.8306332 0.20682618 2.0446882 4.166864 -0.6373838 -3.7647996 4.49851 1.9417512 1.1619014 -0.42507094 -2.8020952 2.2838442 3.392395 -1.7610569 -0.09082684 0.067213625 1.1577083 7.9528756 -3.5489616 -2.4251678 3.5906086 -3.0939777 0.5392707 4.996471 -3.173092 -2.9950228 0.33820534 -0.075014144 -0.46132725 1.5620153 -0.5272789 1.4684266 -3.4088626 -2.6914916 -0.59012944 -4.355373 0.019024687 3.3142412 -3.194054 6.8240137 4.418901 -4.573129 -2.588814 1.2280312 0.10698275 4.291134 -0.1029407 1.7210021 -2.0706234 4.8852553 1.8550737 -3.979224 -1.6387303 3.3444011 2.1429791 -2.6217098 0.06664327 2.0474977 2.112114 -4.547124 1.5445169 -0.39904037 0.5337231 6.07755 0.15010759 1.0844679 -0.7453888 -1.9639812 -2.8872724 2.2609777 0.17488858 0.71775377 -1.205431 -1.5307747 -7.3792586 2.661506 4.1310234 -0.10599078 1.4736283 -0.125525 0.40615648 4.094161 3.4504929 -3.1025815 3.3330636 0.6578723 1.4209322 3.7285655 2.6304297 -3.0440478 1.9101977 -1.1242216 -1.0172715 0.97350955 -4.222505 -5.651964 -1.3176869 -4.4215484 -0.4724542 4.095479 -0.052397057 1.1025552 0.62456334 1.0222218 7.6515584 -0.5927209 -1.5290165 -1.0253495 1.4965745 -0.37618804 0.55716664 -1.107051 -0.037040055 1.7035702 -1.8255482 0.15249139 -1.0050641 -2.234111 -1.896101 5.138075 -1.5209701 -3.903002 0.87202716 0.14360492 3.654014 4.621671 -0.53709215 -4.716809 -0.12742595 2.0188274 -3.3457706 0.7773527 -3.2246516 0.68490183 -1.8393483 -3.1293294 0.42821142 -2.5892 -1.5786885 0.049035035 2.4128242 2.1447222 3.2564237 1.9196627 -2.781467 1.7776935 6.803136 7.6332817 -4.5915914 1.9036887 2.7507195 2.0834188 -1.2744911 -5.86964 -5.4971976 -3.2584734 5.480121 4.635321 -2.1642735 3.6980228 0.24789275 4.155949 0.2979768 5.490555 -0.38866374 5.1394644 -2.533721 1.1722205 -3.2554348 -0.4763973 1.0512161 2.2333267 2.1039565	Methasulfocarb is a monothiocarbamic ester that is phenyl methanesulfonate in which the hydrogen at position 4 is replaced by a (methylcarbamoyl)sulfanediyl group. It is a fungicide used for the treatment of a range of fungal diseases in rice. It is a monothiocarbamic ester and a methanesulfonate ester.
86289485	-0.59199154 3.5958579 -2.4257166 -2.455543 -0.9013418 -4.646131 -4.454067 3.5788682 -0.65690416 1.560467 3.950409 -5.482774 -0.15619501 6.362716 3.0500963 -1.8218689 3.3748355 -0.49508402 -6.600693 2.990081 -3.082111 -3.1091864 0.32287645 -4.4067063 1.2947892 -0.40366206 -0.4521981 3.9507003 -2.260882 -3.8665311 -1.5425161 -1.0250533 3.3134341 3.1171868 -0.2965071 4.5285244 0.888542 2.6495762 0.19805121 1.5549272 -1.6787198 2.3857288 1.225565 -4.5648413 0.07910772 0.6324217 5.177687 -1.9819815 -0.4516907 2.2869284 4.090505 -1.2045119 1.5819024 4.0566144 -1.0208125 -1.1839534 -3.0895228 -4.526735 -2.5364578 -0.0490224 -0.78360593 -0.03989649 -1.6101811 -0.40412736 -2.6565845 1.9052469 0.23770177 2.4985693 -1.4811934 1.7495861 1.8177124 1.3349867 -1.561808 -1.4053265 -2.164548 -1.9621577 -3.4355304 3.5540385 5.9685583 5.527384 1.3790739 -3.6445267 0.5875054 0.3808621 -0.6434988 -0.6050778 -0.87155557 -0.22487232 3.7660284 -1.5995739 -1.5533357 -3.3392076 -0.5310409 0.6969998 0.72904485 1.329707 1.3429343 -0.3475231 -5.2368536 0.5298001 -2.1319985 -4.495958 -4.406077 -1.395069 2.7941475 -0.7990354 0.19118983 -3.6835115 1.7512702 0.03516783 -1.4058015 -1.5844815 -2.5861533 -1.6971064 5.10659 -2.4521701 2.9429512 0.55206597 1.3909422 5.0159755 2.297481 -1.1810337 -3.8899455 -1.5204734 5.098282 -3.9883387 3.4239686 3.6085305 -0.30018935 0.40078288 3.733255 1.4569764 -6.117425 0.47491056 5.5716977 3.3226683 -1.1986684 -3.9842753 2.476555 5.472272 -2.023548 -1.3405261 -2.781063 2.6063879 6.806522 -5.407524 -1.6027186 1.307276 -3.4290671 1.2300696 5.3611345 -3.0309083 -9.25953 0.8670616 -0.44381034 0.20018148 3.849166 0.26397973 -0.27551275 -5.1399074 -1.2125103 -0.8394272 -2.6666312 -1.5669687 4.6914687 -3.706833 5.7972198 2.8442407 -3.1560335 -2.0424247 -0.6842544 -0.81571937 5.1446366 -1.5637467 1.919817 -1.8540201 3.7659883 2.0048935 -1.9173343 0.14508212 5.4566875 -1.287985 -4.574573 -1.4223735 1.5261375 -0.69984543 -5.549459 2.3417125 -1.1688997 0.527754 4.834349 -1.1941831 -0.37163442 -0.5164126 -4.8713937 -1.9196457 2.0394456 -1.2750808 -1.7800088 -1.8125193 -0.45694718 -5.3775115 0.16072454 2.322815 -1.1301303 1.2642308 1.4082146 -2.2780838 5.242942 2.5472395 -1.6680847 5.639235 0.61257315 1.2394484 4.88309 -0.24469215 -2.3440864 2.103396 0.4076422 -2.340735 0.9050523 -4.2733974 -5.588277 -1.9666958 -5.239461 -0.016402178 5.0144672 -1.2594001 0.66398513 -3.8609812 2.0231497 7.526478 0.9647599 -1.8625556 -2.2232049 -0.4981995 -1.655005 0.11519776 1.662895 -0.38827986 1.3389369 -4.2457294 -2.856224 1.0722482 -0.71135443 -3.3308504 3.3720682 1.6720425 -3.645041 1.2299672 2.2351203 3.4528947 3.02685 -0.782827 -3.3858588 -0.35434896 2.7212408 -2.5751376 2.1976397 -5.96288 0.26160547 -2.5030317 -4.1128697 3.273137 -5.9116883 -0.11404327 -0.9837679 0.13631451 -0.0701731 2.5822587 2.5703242 -0.6887706 1.7217106 7.4987006 6.7496724 -3.4776075 2.9873145 3.765771 -0.40213886 -1.135314 -5.084411 -4.9177103 -2.5454361 4.1088214 2.703187 -3.4780273 2.8508425 0.1760201 3.1312995 0.3870962 2.1898835 0.7914158 4.252745 -3.08132 1.219851 -3.3960502 1.1753958 0.64779806 0.9289187 3.3384178	3-hydroxy-5-methyl-1-naphthoate is a member of the class of naphthoates that is 1-naphthoate substituted at positions 3 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-hydroxy-5-methyl-1-naphthoic acid.
72715816	0.17380956 9.20184 -3.4568868 -4.427658 -5.0924788 -13.26759 -5.1188927 -2.4730034 3.557016 3.4301498 9.458518 -9.62343 -3.7577205 15.985084 5.728186 0.70095354 12.909799 0.52617776 -22.90391 10.833605 -2.281382 -12.839182 -1.7475761 -5.5469103 -3.6380901 -1.274538 -1.7776524 15.41005 -0.62112075 -5.862177 2.4454048 -2.3582613 2.4451013 10.966854 10.900689 2.1911025 -5.8534136 8.485529 -0.11687378 -3.893058 -5.285645 4.391798 0.07050398 -10.12819 2.2331219 -5.2546086 5.229849 -4.010232 2.0882926 12.980857 10.585829 -5.2255836 7.007616 5.9069214 3.498557 6.0765758 -8.226521 -0.8036603 -7.858236 -4.0506506 -2.1418128 -4.2868915 -5.253074 12.790564 -4.1982136 -3.6365163 4.4143715 8.499046 -2.4056253 5.6009836 1.3993338 0.30335706 -8.4009 1.1837339 -0.99054694 -8.16371 -14.72567 18.411112 11.652061 14.458946 -7.7374578 -7.314206 -2.7624733 6.1154437 2.5852818 -5.536416 0.8094549 -7.430176 16.508564 -6.701418 -0.96056396 -1.6770389 -3.286453 2.4162128 -2.2980592 6.1148624 4.4104104 2.0262985 -1.1794478 -2.698694 6.8416786 -13.064672 -15.480369 -2.6476862 11.487756 3.624892 -1.6053871 -8.103876 -2.5017834 4.4933724 -8.26236 -1.744264 -1.4968698 -0.88930535 15.738161 -6.831697 1.1215346 -0.45365974 7.125632 8.12706 8.127531 1.8533123 -11.758715 -2.1700094 12.919411 -16.875883 15.705721 5.2967176 -9.319216 6.920696 5.9197073 1.1102269 -18.119001 9.52994 21.020185 8.266499 3.8284733 -1.5386376 9.854823 16.355803 -7.5289073 -3.0664165 -6.677926 2.9588013 15.923947 -7.395272 -8.859161 9.750516 -12.294456 3.7518847 10.503735 0.10127302 -21.598557 5.5545707 -3.7773871 4.3353424 14.972684 5.802446 3.4474523 -10.926734 -12.122212 1.4202433 -6.6735725 -1.9372993 6.640214 -7.4452844 25.203955 11.438101 -10.786147 -6.8721957 2.6866164 7.6631427 8.026726 -3.4677508 -1.5362988 -1.6896864 8.928068 6.7413473 -3.6691313 3.6715689 -1.9970701 -0.046863325 -11.496961 -4.0758953 3.4934506 -6.171936 -8.468157 4.474796 3.660186 0.8089599 2.3344862 5.3196692 2.3013015 0.3243945 -6.604222 -0.051715434 6.767462 -4.059378 1.2086763 3.1810822 2.5551949 -9.174344 4.9010563 10.601526 5.430908 0.67755693 -0.5252922 -0.6575044 5.4890876 6.636479 -0.14810494 7.445443 -3.2362232 -3.6314354 2.3322628 4.087172 0.65676236 4.702834 0.7028203 -2.2288601 2.5178463 -9.252199 -1.6357995 5.262205 -10.298184 -7.6989727 1.0649205 -4.458202 3.5281951 -2.9098165 8.391083 9.779927 3.3955054 -2.1193688 -3.5151954 3.3778932 1.1631668 -1.7814612 -4.819823 -8.09415 -2.4426422 -8.272583 -7.3814354 0.03146611 1.6086099 -5.310534 3.9355805 -2.525142 -2.4150548 -3.6491065 3.0747573 5.484353 1.6580331 2.9774737 2.194872 2.8785994 3.9020793 -12.986011 2.933161 -3.0244467 -4.9788947 -8.682272 -7.440922 0.36700845 -2.6233494 -0.6165339 4.493496 3.5398147 5.6796203 2.7174127 4.7544565 -4.6143665 1.7200437 11.370806 15.131622 1.4102101 4.4521127 1.6595331 4.294504 -1.8089118 -15.175825 -11.037013 -7.9433017 9.236379 8.940647 -10.728255 1.0476449 -2.7966785 12.319643 1.5262021 1.2751129 -4.1317625 18.737278 -2.9261134 2.8375678 -13.885249 4.9940085 -3.713345 4.91465 11.676217	4-O-methylrhodomycin D is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue and a methyl group attached as positions 4 and 7 respectively. It has a role as a metabolite. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, an aromatic ether, a methyl ester and an acenoquinone. It derives from an aklavinone. It is a conjugate base of a 4-O-methylrhodomycin D(1+).
72715796	1.1201836 4.419747 3.6022549 -11.839351 -4.0551004 -12.464511 0.4239375 5.5207176 -3.3578923 2.4930685 5.116402 -6.133606 -0.34823945 -6.257269 -4.2876554 -8.676383 -1.5829728 -1.9331155 -5.4061956 3.7386818 -10.907874 -9.659882 -6.159003 -9.269521 -3.538611 3.790201 8.553908 5.104827 -3.6587281 -10.965439 -3.8738296 -9.78833 0.8950944 8.141356 4.0590887 5.0069656 -0.09187401 7.5175138 0.86950946 15.624501 -4.178917 -1.5397353 0.34327024 -0.064991236 -11.021916 2.0691087 -0.6073166 2.979071 -5.266134 6.2930293 10.357028 2.2971196 4.0398455 8.546266 9.253275 -0.30329424 6.881384 -0.10327881 -1.7540379 -0.5298701 2.2444994 -3.657085 5.6580105 2.417581 -6.636374 5.612529 7.370943 1.0403211 3.8839874 -1.240644 3.6861413 7.2380457 -10.602359 -1.4854605 -8.8832655 -1.4710807 -7.1601734 -3.584023 -0.1966154 5.40022 -10.210888 -10.564033 -4.975894 4.2754145 6.9002886 -4.6580443 -1.5166461 9.538629 1.8477919 2.7081647 -2.123306 3.9762323 -2.3327074 6.493571 -3.6963348 2.1307564 3.5069203 -2.1578255 -4.8018627 0.6065806 4.4083667 0.8087574 -6.3179235 -7.7534647 -4.8745584 -3.6980045 -4.499035 -3.2578018 0.44086236 8.08942 -8.270793 -3.8314557 -8.211718 3.1537254 3.1943588 -2.322099 4.510663 3.4859045 3.9585989 6.3021655 7.920893 -3.4144692 -4.8448076 -3.5868123 3.321149 -8.461883 11.825491 13.357637 -1.1135 3.2840264 11.300602 0.109021604 -8.806018 7.939281 6.714611 -0.7481533 -1.3742687 -3.3576577 18.427635 -0.7222229 -0.8546696 -3.736903 1.7912049 10.782669 11.374936 -12.921463 0.4505657 6.0731936 -4.464616 0.35678768 1.2823908 0.892778 -7.927789 0.192893 0.20290299 -0.9007583 10.452165 3.8725145 9.480274 -2.2625268 -16.30728 2.889298 -3.5168347 -9.358566 2.9697833 -12.137529 10.431378 4.9321322 -8.994027 3.7631147 -1.0089294 6.7383857 2.7259216 2.9741368 0.48394865 -4.528354 13.351083 12.596886 -7.316165 -15.480589 9.820845 -1.6647141 -6.307699 6.697995 4.5660396 1.3597711 -5.8257146 4.3393226 4.4561515 8.706738 10.899984 11.560131 2.2486753 -3.12264 -7.31746 1.8858013 5.3627667 5.0145326 1.2119077 -3.7178648 -10.180109 -4.0449824 3.703653 9.958831 -2.2513459 -3.8846657 7.370493 5.7191443 6.216871 7.0410104 -0.65212864 -0.8542079 0.38677332 -3.1892188 5.4046903 1.2416329 -11.096601 -4.2055917 4.8240232 3.059601 1.5366474 5.64723 -7.7126255 5.5417757 -12.044695 -0.022732876 0.20797661 4.4102125 -9.439471 4.266239 -0.6568953 1.9153175 -10.59593 -4.67788 5.5290613 2.555778 8.46678 -2.6393654 -1.8920199 2.4678152 8.434848 1.7621882 -2.823566 -4.159184 5.5933466 -6.0889 -0.18810888 2.8481953 -5.891877 2.0298576 11.36621 4.665445 -1.7714225 5.585425 -4.238393 0.4218578 11.479203 -4.066419 2.962176 -3.8539002 4.9925594 -8.834575 0.86677015 -0.9497296 0.7393608 3.8350043 1.3285074 3.8660922 9.32658 -6.4782786 -3.7865274 2.5506246 10.306048 10.574689 8.33096 -1.1943299 1.8967655 -0.05737137 -5.810021 -1.4609475 -7.795383 2.1827092 -1.1903212 -0.59352225 8.854199 -0.2805181 1.9515585 -0.3526937 4.4340873 -2.6614385 17.846321 0.86219686 7.1590047 -5.216796 -2.6574948 -9.28548 -0.037812233 0.274938 10.237279 3.6819198	Ac-Asp-Glu-Glu(4-) is a peptide anion obtained by deprotonation of the four carboxy groups of Ac-Asp-Glu-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu-Glu.
3246853	1.5819346 4.6561046 -0.912562 -3.0260596 -1.1550817 -6.2964597 -1.2703726 4.229379 0.34480435 3.647401 0.16838083 -5.7619762 -2.974136 0.61304575 -1.0036881 -1.1377634 3.9164047 0.29032597 -9.529958 3.2249725 -3.855631 -8.592515 -3.6579711 -7.435259 -2.9644763 6.6224165 3.4265506 8.190074 -2.0704591 -5.940913 -1.5487695 -4.071341 2.1636071 6.8563876 5.8699765 2.9066763 -2.7392983 8.813454 -1.6190702 5.024279 -5.5417447 -0.40032926 3.2157855 -0.50079584 -8.464889 0.61107343 -0.75330615 3.1355548 -1.7691169 6.739584 3.6273365 -0.11567339 5.4673567 4.034481 4.583356 -0.48349988 0.3231 1.4575146 -0.15221433 -1.7239287 3.1615853 -6.7781076 2.1200466 7.5366516 -1.9476427 -3.2898602 2.0190732 2.6982284 3.4041035 -4.3085194 1.5594531 5.5191054 -5.9472337 1.7086058 0.86169 -3.7160537 -5.5434527 5.0728817 2.1826038 2.4179707 -3.950608 -6.8426766 -0.59069586 4.3540077 2.9412677 -2.5834558 1.4636381 2.4971883 6.312538 -4.547614 0.512272 4.055547 3.9169984 1.2654853 -1.0977948 0.4210539 2.0589554 -1.4088405 -0.9444947 -1.7646518 2.6824 -0.6880984 -7.235498 -3.937492 -0.18862998 2.9072442 -3.343033 -1.6738284 1.7143337 6.535433 -3.6209574 0.87342024 -3.785481 -1.0407261 2.8477395 -3.0685823 1.3827955 4.5290623 2.814236 6.2068677 5.1954894 1.1819097 -5.446047 -2.1263628 2.6135185 -9.786403 7.3993793 6.9325633 -4.424429 5.1362033 5.7270303 -1.0394378 -7.0973315 3.9356012 9.39247 0.35070932 3.2011802 2.0649006 12.912617 5.4804983 -3.591237 0.32890576 -0.054148115 6.0485616 8.53344 -9.752584 -5.6085362 8.060118 -6.3206863 3.7501595 3.1418862 1.1636174 -8.980242 -0.13924792 -1.7680361 2.8133917 10.324779 8.063877 12.521635 -4.3410883 -14.89409 0.95006275 -4.1204114 -4.2731457 1.3616116 -3.252868 9.958005 6.323424 -7.0479608 3.2975864 2.5375311 4.7224793 2.8898687 1.328047 -1.5861509 0.15268633 10.014386 7.9534683 -5.1058125 -4.333414 2.4211516 -0.96748865 -7.9096856 1.9028358 6.2191496 2.1139417 -2.3103695 -1.6408228 1.7349772 5.4094114 6.1760244 8.932629 1.131099 -1.5570437 -2.2939775 4.22202 3.958759 5.924145 3.40117 0.8229981 -4.5455813 -0.83978313 3.998685 6.199365 1.299423 -3.1202023 1.0456539 0.2350455 1.3622276 3.2121964 1.43412 1.7657529 0.37424827 -6.7756267 3.7262764 -0.4520686 -5.3318987 -5.243663 4.962161 -3.4538527 -0.22665527 3.8166277 -5.2703733 6.8418856 -9.892147 -1.1898718 -4.408135 4.42923 -3.2658615 2.0736153 3.2456138 -0.05725322 -3.680695 -3.236208 -0.6972488 1.9026403 9.543358 0.41745812 -4.333067 -3.3176944 -1.1778104 -1.1306032 -2.5063634 1.605791 2.9735017 -2.2550037 0.424928 0.50606626 -2.4722931 0.54734266 7.669291 1.4270331 -5.4317074 2.5633924 1.8938345 0.6829185 7.8259363 -6.222295 -5.5696344 -3.5208914 -0.21357602 -7.5884185 -0.40753663 0.015942851 0.73814154 0.5237632 2.825382 -4.9700303 5.224391 -4.0294857 -4.6921945 2.127757 4.536292 2.2780929 4.358251 7.046682 -2.831398 -5.0746875 -0.7768213 -2.1872149 -3.9193163 0.39336503 2.2168944 -3.1335468 4.6927676 -3.9169464 -1.800483 -2.3039167 7.8592243 1.4338168 5.801548 -2.8887935 9.42102 -0.79963386 0.7190851 -9.275973 4.091825 -1.6102433 6.4010816 6.674727	2,3,4,5-tetranor-prostaglandin FM is a prostanoid that is prostaglandin E2-UM in which the oxo group at position 9 has been reduced to the corresponding alcohol (alpha-configuration). It has a role as a metabolite. It is a prostanoid, an oxo dicarboxylic acid, a secondary alcohol and a ketone.
122391302	2.5586035 4.2981715 2.024811 -9.525497 -0.59539884 -6.4395523 -2.8827128 5.3929286 -6.423957 3.8936095 6.4544573 -9.011698 2.2458217 -2.6222239 -2.2079809 -5.525485 -1.2896683 3.809283 -9.265946 -0.0027996078 -7.295375 -5.2589536 -1.3007622 -12.757044 -3.6129348 6.3762074 2.9005997 9.678914 -5.9897947 -7.5579386 0.83737206 -7.483177 -2.1327193 6.5749207 8.763085 6.098715 -3.8665054 11.590736 -2.6512966 9.640853 -1.2361959 -9.289595 -0.95474005 -2.1992357 -11.499436 0.50119895 -1.5888847 3.253258 -1.6305828 7.00924 8.866358 3.971773 6.3019576 6.7646747 4.8073034 -6.2720532 2.9480958 -0.875262 -0.1561719 -4.0366435 -1.1197394 -10.091138 2.598488 12.146638 3.2362065 2.3693576 2.4478364 0.37591833 3.6605892 -3.9175642 0.60258317 1.0344664 -7.599992 3.068089 -4.016466 0.2170711 -2.8748853 4.615535 2.2663195 3.5441654 -7.7409306 -1.650475 -0.9105207 8.332198 3.3857076 -2.0914896 1.2748063 3.449274 11.536118 -5.304526 1.2274729 5.7323055 4.661455 -0.2999023 -1.0272639 0.89675736 1.2065845 0.83531934 1.8141673 6.738539 4.70258 3.5387194 -5.5903087 -1.6441214 -7.214601 3.4540262 -0.33005935 0.5142649 2.6475778 8.989062 -6.192184 2.0030293 -9.875517 -1.0894201 0.48730984 -0.59925026 -0.97532254 5.2990165 5.8642244 10.196826 11.559447 2.2729502 -3.9576728 0.18422432 4.6465 -15.768722 9.664094 13.651462 0.15363297 6.239207 14.21854 -6.9179673 -5.9014816 5.4040065 6.6680984 -3.5313635 2.8455915 1.6208428 15.133405 0.046668634 -5.8671513 0.060775846 0.3269036 6.629202 10.670189 -16.494438 -4.1451716 9.559892 -8.665312 -0.07575205 0.65531427 -1.442861 -9.221719 3.8917725 -3.5715902 0.7679876 4.953038 8.90396 14.095916 -2.2029402 -11.924089 3.6707325 -5.1224203 -9.25519 7.026854 -1.9585532 6.2476654 9.57155 -5.965791 5.8290505 1.7492223 9.80069 -1.1522655 2.7037158 -2.4822564 -2.4240472 13.389746 7.4390287 -13.184423 -15.2233 4.201687 1.6814188 -4.802448 3.0917716 7.718657 4.283662 -3.9865773 2.1456316 5.011456 10.946475 4.130827 14.031363 -1.6066971 -2.8412673 -0.8948355 1.3110322 2.8539302 7.1430764 5.296779 1.2883899 -6.076491 -0.8706737 3.425819 5.007058 0.15086643 -7.168804 3.1425347 0.4408651 2.465786 1.3776488 -3.689306 -1.3545184 4.13376 -8.362243 1.8316498 -0.78179437 -7.3715606 -3.3254786 7.1495686 -2.4472797 -2.8491614 6.6198764 -6.5647144 4.557979 -18.735146 2.715762 -4.5408936 0.864178 -8.054145 7.576764 1.1022127 2.57548 -6.829468 -5.3402476 3.5230775 0.5605381 10.74737 -0.9969347 -4.2686276 0.06519903 -0.7536812 -0.87541825 2.8392298 -2.9137793 3.6846719 2.455301 1.1619337 -1.172317 -5.575476 7.9667253 8.174886 0.4897709 -1.4167597 3.5537093 0.099086754 -3.853519 8.707008 -5.7382493 -5.13769 -4.1014886 3.228143 -6.260856 -2.2730923 -2.7605429 4.754377 2.0157564 2.045734 -3.8234253 9.170251 -3.5962808 -4.578743 -4.340966 1.9158359 4.746983 2.3856716 8.295624 -1.3089778 -0.9283837 4.6481185 -5.2063637 -8.020965 1.6845698 -3.8366916 -0.49553826 10.151175 4.7025056 0.93218094 -1.1373763 7.005405 5.478981 11.542965 2.874636 6.5654917 -3.0263565 1.4319444 -7.423677 4.1156297 0.5382506 4.1840377 4.2490525	N-oleoyl-L-leucinate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-leucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-oleoyl-L-leucine.
23400779	-0.45461202 2.9501183 -1.2145749 -4.4048314 -0.47086963 -4.885542 0.52092385 3.2089388 -2.6307735 0.5539876 2.7578335 -6.4730077 0.59238696 -1.493925 -1.50104 -2.1210122 -1.6715308 -0.32521147 -6.3109045 2.8789597 -4.911319 -4.263006 -1.8521949 -6.1317306 -1.9984567 2.652305 1.6257849 2.757972 -2.898736 -4.36935 0.30012822 -2.037077 1.1250051 5.044442 2.8995347 4.3040166 -1.445381 4.6162024 -0.30517983 5.4756837 -2.4118824 -1.1599247 -1.4338878 -1.4636635 -5.9671564 0.24548562 -0.119493954 1.2945173 -1.7696213 4.3558564 3.3111455 1.7622588 0.057889953 2.6257362 3.2551584 -0.7904434 1.6980543 0.9808022 0.22168359 -2.135582 -1.0640954 -4.295152 4.269784 5.9988728 -2.5497918 2.4938264 2.7739248 1.835678 0.2527107 0.70593953 1.2255746 2.8171988 -4.172662 0.5732573 -2.40455 -0.6545269 -2.3080359 1.5495927 0.4321245 4.071778 -5.083049 -2.2090855 -1.0355476 3.765211 2.1894825 -3.4797442 -1.0028906 2.8229957 4.8895726 -0.45052925 -0.8848615 0.51721275 0.10951581 2.992843 -0.13188273 1.7215536 0.33332068 -0.87512577 -1.6771444 2.1648996 2.345563 1.4647714 -2.8541975 -1.9257517 -2.0394552 -0.74053395 -1.9963713 0.7983087 -0.72915024 2.6718254 -2.4634995 -1.9654846 -4.2155733 0.024651073 0.49421063 -1.7164643 1.6291828 3.2992423 1.5129927 5.043637 1.9775054 1.3043824 -4.094833 -0.85547936 0.6867711 -3.8707047 5.5848746 5.5823064 -1.7543893 0.46869272 6.081608 -0.262511 -3.583622 2.9848623 4.248164 -0.94929504 -1.2276186 0.7462318 9.013744 -0.81197846 -1.782019 -0.3005211 0.5417713 3.540224 6.397974 -7.7814426 -3.06857 4.3352547 -3.3871238 1.2821002 1.5447571 -1.2412021 -4.008889 2.584707 -0.4852688 1.4126337 5.33181 3.5417972 4.2645683 -1.3128023 -4.655924 0.18057135 -2.0280688 -4.0966167 1.5978539 -3.4822369 6.5269012 3.749507 -2.3253024 0.5275919 -0.73728913 3.335644 1.2621183 0.40826988 -1.0569394 -1.6560903 8.558038 4.7546196 -7.172906 -7.789891 3.4449515 -2.2010746 -4.4590473 1.410941 4.8421445 3.6635075 -1.4997817 -0.23611847 3.0339441 3.5082967 4.0474396 5.080517 1.0713574 -2.8184671 -1.4445562 0.7236875 1.3922575 2.2442257 1.713595 -1.6202374 -4.4398866 -0.9613502 1.5892167 2.9809697 -0.47923356 -2.1366763 2.6291256 0.6286019 2.457286 1.9789262 0.3132862 0.15275607 0.30042562 -1.6314595 2.0268826 0.933357 -4.172788 -0.22624218 4.4045296 -0.3451149 -1.3160337 2.5331028 -3.7816913 3.2024398 -7.937872 0.39568794 -3.5834146 2.2618053 -3.7955709 3.845179 0.005869597 3.3011336 -4.7143545 -2.4163027 1.5969131 0.69996905 3.5262213 0.15146482 -1.3422399 -0.25162154 0.3851163 0.5571878 0.44338965 -0.25455642 1.243162 -1.9100918 -0.6424303 -2.0617356 -3.1097994 1.3591218 4.893546 1.7277313 -0.8112099 2.3509784 -2.3040833 -0.468677 3.9895413 -3.5502944 0.45778614 0.37019283 0.36468542 -3.728191 -0.6301225 -0.7595114 1.6844189 1.0046076 3.9232564 0.07230331 3.806744 -2.5445292 -1.9104449 -0.79450047 1.9724978 2.511792 4.1316967 0.72377944 -1.2140005 -0.98941386 -0.2748217 -1.8817291 -4.380072 -0.87970924 0.1356621 0.99574625 5.2658243 -0.72071356 0.7479121 0.8465286 3.270845 -0.115839124 6.6122055 -2.0102832 3.596915 -2.7221906 -1.6220698 -5.2525134 0.36190122 0.011429701 3.448897 2.5015419	N(6)-(1-carboxyethyl)-L-lysine is a L-lysine derivative formed during the reaction between methylglyoxal and protein. CEL is a homologue of N(epsilon)-(carboxymethyl)lysine (CML), an advanced glycation end-product that is formed on reaction of glyoxal or glycolaldehyde with protein and on oxidative cleavage of fructoselysine, the Amadori adduct formed on glycation of protein by glucose. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
443356	5.334614 8.626765 -0.89321434 -2.2238698 -3.5215638 -5.6581893 -10.691186 -2.7521906 -1.1136873 3.3312576 8.905558 -6.592328 2.1942968 11.552264 3.4230635 1.3456055 9.211213 3.4962044 -5.832341 6.459113 -2.120158 -1.6930827 -3.3214173 -4.38357 -3.2326348 -2.4408493 -1.9158009 9.920356 -4.2783446 -4.0451107 1.3908689 -3.0683832 0.0740661 6.702796 2.8005557 0.66877705 -0.24373123 6.2784715 -0.75477743 -1.3281084 -3.0218334 3.3786218 6.370039 -7.562497 2.47791 -6.3879495 2.846486 -3.7038145 -1.1991658 0.6093284 9.081933 -5.209794 2.851923 3.2181249 -2.434668 3.1139472 -2.26761 -1.0895017 -4.8117785 -0.9615078 3.3722363 -3.7248929 -6.745043 10.617573 0.3765412 -4.1397605 -0.57217026 2.8243232 0.737377 1.8564957 -3.4526522 0.568011 -3.177998 -0.4303826 3.0444431 -2.951231 -3.4939678 12.142198 7.9412394 10.322915 1.6714083 -4.943087 -0.60621274 7.9016542 1.7703084 -6.5843673 0.2782925 -4.1997185 12.198993 -4.5301 0.9308911 -0.73103166 -1.8954182 1.5349745 -1.4600604 6.9863896 -1.3364402 1.3786038 -4.7841897 -1.2735188 -1.7513673 -8.295583 -7.3754873 -1.082555 3.9860232 3.6538706 2.285208 -13.118757 -3.0790458 7.908998 -1.9635816 -2.7541313 -3.292572 -0.0041054785 10.917728 -1.5539387 0.81332743 -0.8910062 4.0634418 3.0923374 2.5745814 -0.9739963 -6.4824014 0.014891671 11.441847 -11.153172 9.661448 3.0603714 2.8691497 7.200171 3.0872264 -0.9657773 -10.893913 3.7152095 9.685249 5.2707825 0.75393754 1.7192748 4.2289286 8.50282 -3.6832547 -0.9329032 -0.5913068 -0.47820258 5.3890457 -4.6321073 -5.2612944 4.480366 -1.8707582 3.71845 2.0083961 0.21706079 -10.987469 1.0612912 -0.2666824 1.098678 3.7376506 3.6139104 4.97651 -4.530682 -4.2556753 -0.7835655 -7.0045133 -2.244054 1.197412 -3.4864688 11.299443 5.669834 -8.981891 -3.0184379 0.36814836 4.4155674 4.0807853 -0.9735199 1.8914403 -1.3659308 1.8986504 5.6188593 -4.3782926 3.8802054 1.728757 1.2547302 -6.8868084 -3.2349095 6.127263 -4.9198256 -9.791283 7.283272 -0.4873662 3.122747 8.094986 1.1542728 1.4772906 -4.0519004 -2.797861 -0.8453683 8.098551 -3.0231466 1.415132 2.2686162 3.6723397 -4.306598 2.6899881 4.766236 4.0080414 4.2310514 4.3133693 -1.3753374 4.38037 7.4333158 -1.5935394 3.487543 1.4415594 -2.9572153 5.863729 -0.2783081 -1.8572476 -0.73070586 0.23241493 0.08739962 8.622729 -10.284193 -3.3612003 -4.3719783 -6.8628583 -5.5374694 3.9083729 -3.311943 3.1568341 -1.8370811 4.99983 7.468971 3.0502017 -5.5022907 1.6257455 3.7934952 -0.045335136 1.4473876 -1.387588 -3.7767417 1.2146921 -4.962909 -5.3468323 1.832526 -6.5948277 -5.659069 2.723251 3.6648192 -4.2209516 -1.0335733 4.4909916 4.7562714 3.829924 -3.272658 -1.0524533 3.5941832 2.0654495 -5.0240927 1.955694 -6.037668 -3.6351533 -2.1883435 -7.785157 1.2730126 -6.8796763 -3.1922245 -2.443583 -1.2652957 3.3281784 1.6089042 3.1063144 -3.6336262 -1.1031529 11.061283 8.410017 -6.2496037 1.533836 4.731557 -3.2946203 -4.133747 -11.732086 -6.4350395 -9.6960535 5.908092 4.891916 -3.396905 0.63196325 -0.59297025 3.9313962 -2.768443 2.3220587 1.8815205 13.679005 -1.4059966 1.8440355 -6.8846173 2.2280748 -4.7558904 0.21244694 8.67037	16-methoxytabersonine is the 16-methoxy derivative of tabersonine. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary amino compound. It derives from a tabersonine. It is a conjugate base of a 16-methoxytabersoninium(1+).
24970705	6.416026 3.9463105 -0.6698146 -3.1512818 -6.8448277 -2.065259 -3.601391 0.67071867 1.0823853 7.8841133 9.443815 -5.6083555 -1.148168 8.441055 1.9350245 -1.3706617 15.729676 -1.624145 -9.516226 4.1699634 -1.7474347 -11.236175 -7.1013265 0.26651105 -8.301133 1.5450969 0.24331419 13.5455475 -1.2021381 -8.18602 1.7150183 0.55313116 -3.076671 7.031712 11.979098 0.4752121 -0.8495974 7.053043 -2.787096 0.91748095 -6.3734045 4.4405327 12.360379 -4.372233 -3.7546372 -1.0466192 -0.41471022 -0.47981706 -2.1401265 3.801617 6.8514056 -5.368794 4.2430706 2.6243405 2.0821092 9.817137 -2.062153 7.7555385 -1.8247075 -0.23656714 8.191692 -6.8350434 -3.3514092 15.870948 -4.940314 -2.315396 4.0008874 3.2797961 4.803897 -4.4011836 -4.2220683 0.69213146 -8.834996 -0.71615785 4.3698397 -2.4657738 -3.0925386 10.848523 4.5813885 6.6585727 -4.791722 -2.1177778 -0.8889626 10.220346 3.0010362 -5.0861435 0.20853087 -4.7573934 10.798767 -3.8747916 3.258508 0.24541335 -3.0488374 3.862546 -1.5650439 4.9973626 0.80822265 1.5360088 -4.7148523 -3.686597 3.2058818 -11.068071 -6.390173 -0.051052757 1.9919516 6.572437 -6.1120625 -10.307841 -3.0420763 9.395979 -6.433903 5.309507 -0.1363889 -2.4242063 5.748934 -4.771195 -1.1975157 -1.0040526 5.6092916 9.328864 2.692569 3.4930964 -2.1146853 -2.5761216 8.934989 -12.696523 9.378361 2.3944356 -2.7814536 7.625847 1.0194703 -0.3499956 -11.080448 4.6175985 10.132063 3.8830822 2.8647408 2.5993793 11.949309 7.8095655 -4.2422485 -1.4572265 0.06724423 5.0146594 3.249233 -9.176173 -8.108239 6.6664352 -4.418307 -1.0067381 -6.1533933 -0.8631158 -8.143637 3.334887 5.672309 -1.2117271 3.8448954 7.1276984 10.251238 -5.492587 -7.4196296 2.9278905 -4.723203 -3.3959446 -9.757869 0.91076016 11.500165 5.943922 -8.087889 -2.7324798 1.8939478 7.3273325 -0.15317774 1.2707858 -3.967489 -2.0533981 1.1759675 7.5554814 -1.9805542 1.1783499 -2.7889218 1.9989691 -8.454177 1.2604191 5.767618 0.24830918 -9.005454 1.6368505 2.6329544 2.0494528 9.032885 5.6519923 3.437562 -5.793857 5.105971 1.0406013 9.76465 -0.92138505 3.1586552 3.9171193 0.1694893 3.5916853 4.3289433 9.44241 1.2295352 1.9032358 7.431065 -0.586185 3.3485966 5.668563 0.80313665 -1.2001717 -4.572687 -9.022821 5.353444 0.04632494 0.11278254 -5.449448 3.208782 4.2261534 4.7615857 -0.89082897 -6.521433 1.7750592 -3.9842029 -5.839459 -3.8329992 3.9424074 0.65680057 7.121429 0.36569402 0.80181575 2.663731 -4.5589013 1.9307562 3.358296 5.5768642 -1.4078697 -5.871319 -10.948323 -2.894649 1.3615115 -5.5046024 1.4608141 -5.992178 -3.6047947 -0.89651763 4.9444003 -6.5813417 -4.478046 3.8765361 1.9859407 -3.047006 -0.6441899 1.5204229 7.126295 6.153114 -4.790882 1.9197438 -2.7518785 -7.2791595 0.30749184 -5.448727 -2.5663757 -4.7384653 -3.973927 3.2165372 -0.94591916 6.569542 -2.8192103 -0.32687995 -1.892387 -0.0022845268 10.432008 5.3321667 -0.837105 -3.2377558 2.7116737 -3.4595416 -6.332183 -12.805446 -2.5731277 -1.8376026 1.3494538 -1.1597633 -4.7168455 -9.354713 -1.8128921 9.444849 3.9112806 8.189628 -2.9516277 13.311455 4.8987684 -4.5075555 -12.3212595 1.992875 -2.8312364 2.6961954 7.7149553	6alpha-malonyloxymanoyl oxide is the malonate ester of a labdane diterpenoid. Isolated from the aerial parts of Stemodia foliosa, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a labdane diterpenoid, a cyclic ether and a malonate ester.
92746	7.248878 5.607661 -3.192144 -4.5396504 -5.6010017 -4.660238 -5.7798495 -0.11751901 -0.5626493 9.490882 8.076023 -7.9713535 -0.18808945 12.231197 2.939606 0.36685765 9.906617 -2.9847112 -8.707212 3.750445 -6.4827795 -7.6213655 -8.964611 -3.2149065 -9.269254 1.755831 1.7679665 19.064344 -1.0339578 -6.276375 1.2625098 2.6587756 -1.9323682 5.9019637 13.091281 0.84591734 -1.853868 3.5839694 -4.5738606 0.19532251 -3.839921 -0.06925264 11.187522 -2.5599852 -3.1775565 -2.7100334 3.7027376 -1.2092314 -1.9321425 6.1565175 6.2651114 -4.4176283 5.5426803 1.3060997 2.8323536 5.6039624 0.7603164 5.4753256 -0.9309422 -2.4055686 6.355498 -8.333927 -2.8559098 11.834078 -4.0337996 -0.7208798 3.029039 2.7255905 3.3150403 -3.716788 -3.3942518 2.943549 -7.3885527 -1.0740983 4.1093354 -4.5968237 -2.9807353 11.656136 5.6835704 2.2361379 -4.5324993 -1.1010795 -1.8797402 9.158657 4.266087 -7.090495 4.490922 -6.6571803 15.306025 -5.9859886 4.145865 -2.3040116 -2.2518919 1.4693687 -2.7629857 5.752914 -1.162437 1.6283913 -3.68333 -2.0525875 1.9317049 -9.999204 -9.071885 -0.090920985 4.9402976 5.229628 -8.660735 -6.420583 -4.288426 8.506848 -8.908979 3.234621 1.5754914 -1.282533 5.560092 -7.1066628 -2.3734927 0.20119214 7.4507914 10.844751 4.416809 4.221533 -1.1871297 -0.53390336 7.28092 -12.732562 10.882794 5.9940133 -5.3664846 8.69864 5.449251 1.7555785 -12.3480015 2.98888 9.092951 1.6139505 4.3867064 5.2010326 11.727358 8.912017 -8.443681 0.6347701 0.17916057 7.0315337 0.18170738 -8.281878 -7.258075 5.507485 -6.575444 0.1631456 -6.319743 -2.9742897 -9.953799 5.1025243 5.7287865 -4.572278 5.615247 6.262171 8.6982 -4.4600353 -8.145194 2.2898343 -6.966807 -6.704498 -11.343804 -2.0427587 6.6467795 3.5654461 -4.5373883 -2.2379813 -1.1519027 6.087758 0.15651262 2.945117 -4.7622333 -4.089445 0.8175553 10.973577 -3.851388 0.76739 -2.0652971 5.927333 -7.4632883 -0.09754897 6.402717 1.2689164 -2.5838165 0.16621932 2.1910145 3.9058564 7.0051537 8.80738 6.8280964 -8.218585 2.26168 3.1596189 8.441625 0.23668805 3.1185844 5.1043916 4.7917404 1.772802 7.1420975 7.493802 4.089647 4.850143 4.0725136 -2.86582 1.546556 5.162222 -0.72444034 -1.3395592 -5.4655547 -6.683024 3.245344 2.5933633 2.9932032 -4.530434 -0.32072994 1.0486777 5.527787 -4.2870793 -4.852994 1.1508642 -1.63365 -6.054442 -3.8550768 0.84829503 -0.7003521 6.2827997 0.29986984 -1.8317629 4.360678 -2.0259166 4.0516505 3.1576443 3.9644961 -0.3674981 -0.7640556 -10.223395 -7.181749 -0.9570463 -3.9610474 1.6465077 -6.719011 1.6081989 -0.45828423 4.8793483 -3.756072 -3.3004246 3.0916605 1.4183781 -0.59525216 2.6748655 -0.6007968 6.5940104 5.7697144 -4.266991 0.5266619 1.4613044 -7.2709146 0.30466843 -6.117108 1.3993 -6.3118935 -1.5653527 2.9231317 -0.75264764 6.720796 0.16055425 -2.412462 -3.5322428 -3.4834483 8.995903 7.1216125 -0.8413717 -1.164851 -0.8782954 -1.3693843 -7.923179 -12.777622 -0.7239277 -1.0196478 0.33337682 2.1454139 -8.726902 -11.486663 -1.8721917 11.779457 5.2634087 4.0986876 -0.25834948 12.371579 1.0743235 -4.7188797 -13.523586 1.5670482 -1.8345014 0.69685346 5.9653387	Zymosterol is a cholestanoid and a 3beta-sterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.
8813	-2.6651037 8.191407 -3.1847396 -6.8416996 6.9913154 -15.221061 -11.259744 8.872807 -9.486328 10.754535 12.228422 -16.324398 -4.5577583 3.5753746 6.924252 -10.087 -1.0379215 0.34886086 -19.925913 7.293411 -12.372302 -4.2257395 -4.747351 -15.29989 0.80694056 4.1704607 0.5443848 13.317986 -10.97924 -10.452969 -3.2372084 -2.364624 0.52225786 10.871473 3.995839 6.9450684 -2.447898 14.015389 -3.5833504 0.5237283 -8.054172 0.41473988 2.3418343 -1.3570005 -10.885546 -1.3610426 8.618081 -3.6766422 -5.1034055 12.42441 7.906618 4.005433 8.31746 3.7151184 -2.351604 -1.6269599 -6.7284966 -5.5213394 -6.2997084 -6.377752 3.1791954 -2.471179 1.2396463 1.3073289 -4.4258275 2.0089736 1.4541651 -2.683658 -0.12718025 4.2788115 4.985651 1.9582293 -4.9563694 4.660173 -6.124097 -5.572344 -8.251311 10.989939 8.265838 12.65777 1.571517 -8.644499 -5.126215 3.292429 0.11578446 -2.7578309 -1.3947196 3.8169804 14.015213 -0.50818276 -1.8018366 -4.9249477 -1.504411 2.945899 2.638959 -1.1319177 4.7116632 -7.6224637 -5.518297 6.2622404 -5.18316 2.9691882 -11.507667 0.16204712 2.2928007 3.0277267 0.6412009 -5.2589636 3.6154213 9.749014 -13.397989 -1.5163244 -7.77548 -3.8317802 11.287582 -4.3415422 8.226542 5.9075346 -4.430845 18.200928 9.184791 -1.5621113 -10.761895 -3.5900834 8.021095 -12.516282 14.629719 9.051789 0.49829924 7.109743 15.391301 -5.9881744 -7.2416706 10.091681 7.3990097 1.293492 0.76723117 -3.915308 9.856678 6.218758 -10.506261 -0.80461866 4.0316215 4.474591 19.764074 -11.760416 -8.211807 11.986791 -10.906861 4.726527 15.656091 -6.589985 -3.888751 -1.0511698 -4.3644805 3.5573149 10.405406 4.1662526 11.703837 -6.7071066 -6.900453 -4.1426196 -9.099832 -3.2756724 12.722186 -5.339453 15.301552 7.6931005 -9.52436 -0.92757547 5.1663933 2.8653111 8.547744 -2.2300243 1.7298533 -2.4258153 13.97467 6.9258213 -13.039959 -9.918276 7.527176 4.2299285 -10.203839 -2.0074244 7.6031294 6.189859 -4.266476 1.9310551 1.3032745 3.9671488 14.215613 6.9402175 0.052508764 4.049837 -8.934104 -1.321852 8.01762 5.368462 1.1659392 -0.16887721 -6.298656 -17.291155 5.9936256 10.464706 3.7425609 0.56271976 -1.1986485 0.24550703 5.4394746 7.85862 -7.89491 7.93704 2.8204827 -3.4671948 8.712487 3.4619908 -6.139308 2.6498258 -0.48510683 -5.677458 0.36632875 -7.139225 -13.924095 0.20888513 -14.517549 -1.7436001 1.428132 1.4867309 1.3067863 2.8059669 -1.217858 13.080488 -4.537418 -1.838886 -3.4554286 2.7953463 7.1506147 1.4447362 -4.542452 -3.0228012 4.1452622 -4.5739737 -3.1235573 -0.86933005 -2.3498588 -0.9527674 11.432046 -2.6649895 -6.6225815 6.6554117 7.6111145 7.610832 8.051906 3.459589 -6.949895 0.40727496 5.256439 -12.13111 -2.8581302 -10.143154 1.2295928 -9.097732 -2.7806528 2.0697854 0.37805372 -3.7333882 1.634788 4.74435 4.214483 3.956037 -3.4515023 -4.08762 2.9862442 9.430213 17.789713 2.1826823 0.5451031 -2.0197914 4.818066 -2.3331928 -8.467204 -11.127738 -5.65686 2.748797 14.738218 -8.497421 7.572345 -0.8711593 13.560552 2.9302168 9.514127 -1.8344665 12.007954 -4.315516 3.6571336 -10.383925 1.8122001 3.2435062 10.887773 11.07872	Pentamidine isethionate is an organosulfonate salt obtained by reaction of pentamidine with two equivalents of 2-hydroxyethylsulfonic acid. It has a role as a trypanocidal drug. It contains a pentamidinium(2+).
10343070	-3.097146 0.97557783 -4.212278 -5.4422307 -3.3248699 -8.382105 -5.1696444 4.043818 1.3259914 3.8979793 11.3018465 -11.339906 2.5527143 15.994329 11.158292 -1.7424875 9.905378 -2.1172247 -18.724628 0.87882185 -2.4473085 -10.865137 -0.8008715 -9.441076 2.12873 -4.021783 2.0449615 15.878696 -4.7529397 -2.4664872 -1.545913 -0.8335779 6.18103 2.8134599 4.630576 6.372428 0.5516274 3.2167346 3.1406126 -3.9101448 3.220059 -0.70934343 -2.608296 -13.082389 1.4225819 -0.55820817 9.264988 -4.569565 4.228164 12.541013 8.244998 -2.0708587 6.5085573 10.133778 0.92287564 3.4020019 -10.126568 -6.0932236 -4.3494244 -5.5526843 -1.1503084 -5.6923394 -0.94246346 5.3929615 -4.0373898 0.4199352 3.9081907 2.1803548 0.5945575 7.559314 7.5699854 -2.983415 -5.9635563 0.9462222 -3.971595 -5.27993 -10.362074 13.017712 11.93727 5.184332 -2.2146564 -5.4845414 -2.5726438 1.2543335 2.9139903 -0.6125984 -0.99577093 -4.8346305 12.000514 -3.9490616 -2.2172284 -6.281491 3.0083108 -0.6213975 2.6758578 1.9363576 4.759067 0.709913 -4.528836 -1.0812889 2.5432882 -10.908671 -13.079422 -3.990885 5.2739587 3.1050644 -0.6464929 -2.8257802 4.717575 -3.964984 -6.479295 0.025627114 -6.5291166 -1.3744351 5.970884 -7.6795816 -1.0807942 -1.1445179 5.6635585 14.921076 7.8268847 1.7582498 -0.6464056 -2.0546176 8.57134 -11.0578165 8.202939 7.5147343 -7.8720455 5.662781 4.973962 1.8957212 -14.038876 3.4535239 16.295868 6.1240754 -3.4468381 -2.4975595 13.4027195 14.544712 -8.250413 -4.711516 -4.5965667 10.348334 12.110718 -16.23076 -2.2065003 -0.20276564 -12.919246 0.7947691 6.12558 -3.0264924 -23.540327 6.535394 -2.5018091 2.6261806 9.709512 6.919465 4.5304813 -10.952957 -8.890331 3.136981 -1.3259028 -8.89885 11.221009 -4.6704664 11.989007 8.955802 -4.1093087 -4.844462 1.0255228 8.791559 7.361935 -1.4146285 -2.4204395 -0.8915474 9.285201 5.862818 -5.7133985 2.3763547 4.09682 -3.8319461 -13.982269 -5.56768 7.48264 -3.426492 -8.376842 4.67845 0.19259755 2.1745663 5.8395166 4.4905467 3.3214386 0.95035386 -6.523946 0.7564606 6.831438 -3.3123193 -1.6150141 -0.5178038 2.77572 -9.472128 4.469368 5.2090616 -3.1423943 -1.8995426 0.5798049 -5.5076075 5.5977035 1.0447462 -6.0997195 8.414773 -0.10359637 -4.40765 5.634219 0.8931277 1.5690047 4.8165746 0.5658219 -4.7509856 1.1468979 -3.6400445 -7.69051 1.7216756 -9.457386 0.6416824 7.2338705 -2.9587033 3.016966 -5.8577504 5.563688 8.773991 1.2297151 -3.9387186 -3.7677734 -0.03488586 -2.5244331 -2.1973388 -2.7232704 -7.049206 1.1549116 -5.175102 -5.632945 -2.1490555 2.4612908 0.842901 4.0874596 0.02214364 -3.199191 4.7160068 1.1757725 6.4868155 3.8096323 1.7377322 -3.6909409 -4.2163506 4.216653 -10.028978 2.224662 -7.2014074 -0.87538046 -11.758189 -7.716183 5.351237 -9.735444 5.0112805 2.4013712 4.5711303 3.0072248 5.6487484 4.4758325 -4.389756 0.748423 16.50946 9.280184 -0.29039943 5.084005 7.984563 4.757595 -1.6814092 -16.177782 -1.5023024 -9.58205 5.1197743 8.999378 -8.761214 3.1618185 0.7258054 13.106735 5.480238 4.343817 2.3154771 10.062003 -0.33992666 1.3871045 -7.9187565 3.832551 -1.0424144 4.127334 3.5027854	Papyriflavonol A is a pentahydroxyflavone that is flavone substituted with hydroxy groups at positions 3, 5, 7, 3' and 4' and prenyl groups at positions 6 and 5'. Isolated from Broussonetia papyrifera, it exhibits inhibitory activity against phospholipase A2 and tyrosinase. It has a role as a metabolite, an EC 3.1.1.4 (phospholipase A2) inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of flavonols, a pentahydroxyflavone and a 3'-hydroxyflavonoid.
442630	10.378973 8.248607 -6.3156962 0.066327065 -7.3895955 1.3918245 -6.356755 1.0467668 -3.7488186 5.563814 4.29121 -4.5726223 -2.644843 12.559372 -3.3986163 2.3611126 13.233906 2.047731 -5.700522 7.3598337 -7.9542575 -2.4864106 -12.753341 1.1508307 -10.183932 3.3092017 0.04159005 15.057961 1.8565665 -3.1710823 5.254723 2.2121804 1.8905095 9.918355 17.414682 -5.547978 1.164933 -0.13181898 -2.4972916 -2.6786885 -9.888168 4.241018 13.5711155 0.039389104 -1.4947233 -4.214062 5.7598996 -3.7731423 -6.1663294 4.3906355 8.004774 -1.5325186 0.932858 -1.3064753 0.7092376 8.684477 0.8907999 5.740582 -4.9207463 2.0824556 8.21262 -7.262536 -3.809748 11.197113 -1.1008565 1.574373 1.6653321 9.445632 5.0175757 -6.6707582 -4.5736036 4.321736 -0.14574237 -4.65858 6.9825635 -7.123063 -1.6722057 18.25963 5.5683765 8.623311 -10.482605 -5.667838 1.4329746 12.955391 7.7766848 -10.433308 4.6386065 -9.122011 20.407455 -10.218745 1.7463733 -4.2597337 -5.6031775 5.339482 -7.1981254 11.375178 -5.1809435 -3.2263718 -3.7622223 -0.8184842 1.9786516 -14.388778 -12.241244 -0.71901315 11.627624 4.08878 -7.8184166 -6.4498434 -8.819776 8.001684 -4.6395135 1.0739266 6.332799 1.6523356 12.557877 -8.779647 0.69119495 -2.5287535 11.218854 9.839748 -1.6176997 3.858347 -8.385408 -4.730664 10.305089 -13.866689 14.447863 2.0280695 -1.2809045 12.323699 5.998132 4.42184 -18.624462 10.717691 18.134954 2.0637453 9.4464855 3.4956005 5.6258464 11.284082 0.62357247 -1.4813266 2.1893983 9.797347 1.4384817 0.25920892 -9.5408325 16.020721 -3.4344332 2.963244 -4.147962 2.1032012 -9.389751 3.178788 0.58107895 -6.29832 9.072715 2.8336787 5.6343455 -8.496913 -8.465632 -0.14961185 -14.541833 -4.593895 -9.04293 -9.2474 15.308883 8.923823 -2.2192721 -6.2853565 -8.284461 1.6294 4.916436 -1.8634597 -5.415119 -1.5868311 -7.017428 7.1942782 -3.3931987 5.3394427 1.4262309 2.2569447 -8.222327 2.3866298 6.200067 -4.4556775 4.3687916 -0.8961679 -0.7542052 2.268746 9.095892 8.966275 9.345977 -4.8416195 -4.0342183 4.402554 4.0791693 -2.650822 1.6294198 6.08098 8.528382 -2.060065 6.028845 12.314764 6.9422326 8.04814 1.4263191 -1.3426181 -3.354289 10.502096 5.341909 -3.9022243 -1.9533279 -3.1040993 7.2992954 3.4358206 2.478144 -10.9538965 -5.189526 3.04307 9.698435 -10.176447 -2.4684625 -6.048194 -0.8843197 -7.86495 -6.5816207 -5.5563345 -4.1054463 4.1724997 -7.6621075 -6.76106 9.301001 3.3979897 1.6188897 4.8909264 2.5539408 3.5282602 2.1798594 -8.4242935 -7.271712 -12.666586 -11.572557 3.2555666 -7.9081144 -0.72292525 7.0537734 2.8340704 -5.6552286 -6.228941 9.864599 4.6269126 4.955954 6.584393 -1.429706 11.435249 8.2203045 -10.148502 -3.0917473 -5.288054 -12.962749 5.1422515 -8.439269 0.5922296 -11.694988 -6.6303287 -0.40755627 -6.0934935 13.204933 9.373372 -1.2412214 -1.6952031 -3.1969762 5.1284723 9.3762045 -7.243103 -4.5479765 -6.2021437 -6.355875 -10.05321 -13.814485 -9.634008 -5.3609967 4.926813 2.8191 -13.741726 -12.841972 -7.2555995 10.757601 4.8147745 0.14294547 -3.7272172 11.433857 1.0362701 -0.78679013 -14.003181 3.2229338 -7.2866488 -5.5899553 10.621255	Carpaine is an alkaloid that forms a major component of the papaya leaves and has been shown to exhibit cardiovascular effects. It has a role as a plant metabolite and a cardiovascular drug. It is an alkaloid and a macrodiolide.
16667369	0.64779365 14.012186 1.1142784 2.658473 3.0689504 -22.745996 1.0722855 6.1115417 13.31642 3.5827246 2.7078133 -9.003278 -7.4296885 13.451773 2.9071975 -2.9210832 5.778512 -3.2157474 -27.285507 14.224105 -9.542073 -13.921706 -13.335092 -5.3851013 -10.793158 1.559247 -1.2851067 8.442453 -1.5860363 -7.9658813 0.0032643825 0.124655716 5.337376 9.562511 18.392881 1.1990588 -0.5852934 9.09752 -0.32817224 -3.1624832 -9.920708 6.3634543 -2.5247962 -3.2398555 -9.0790615 0.6473565 2.3725338 4.1705437 -0.32521382 12.263994 12.047418 -3.8217793 7.468397 4.2245617 12.876118 -3.289084 -4.538647 1.1526741 -8.182614 -4.7749443 2.5934846 -5.389599 4.7476115 8.50064 -6.52742 0.9277157 2.6150856 5.559753 2.6593947 -4.9564147 3.1697755 7.178609 -12.676128 5.8286986 0.48297408 -3.4604678 -16.316666 13.010541 1.1949376 4.698853 -5.9609985 -10.006256 -1.8897445 3.0367465 -0.06632544 -2.055322 12.47532 4.592356 9.340256 -7.4465685 -2.1773763 -3.0359952 2.8654385 2.4521763 -5.0741234 -2.3536506 10.644416 -0.67141396 2.4276268 -2.3495228 8.151824 3.4747255 -15.364487 -1.2578087 8.266025 0.8275953 3.784943 -0.12236714 2.8884637 9.902384 -9.725239 -0.45255947 0.21381429 -2.0607066 16.769857 -6.564057 -2.1845756 0.3713713 11.646782 8.249709 11.455861 0.51531297 -20.834307 -2.6602902 7.6242 -17.964489 20.121977 9.96508 -7.2152724 12.639748 4.3704567 4.1342278 -14.208967 15.312077 26.451475 2.6785307 11.016225 -0.066336244 15.481489 15.903711 -2.349346 -2.0696557 3.8292089 6.82769 24.89364 -6.355732 -6.5051923 20.94642 -14.706665 2.972867 13.989241 3.215102 -18.119112 0.7461745 -2.3069859 7.7898045 19.6811 12.032117 16.777302 -7.807536 -12.930487 0.6220342 -17.047033 -2.2106192 5.794955 -7.9790616 30.651718 6.8191147 -10.763694 -2.977579 8.229067 9.382128 11.059505 -6.0931745 -1.5560861 -2.028077 16.037395 7.7806907 2.810049 3.4431603 -8.173268 0.87937343 -9.004373 -2.351448 6.6167455 -4.527653 3.4262 -8.17885 2.7959154 -5.6306562 10.502293 6.235721 4.268939 2.1158824 -3.3985057 9.590442 3.355722 -2.762107 -4.038548 0.18352053 -3.8778372 -6.691886 8.281043 12.911786 8.848942 3.7331336 -1.0993696 -2.932218 4.470696 10.214267 4.4780874 0.54499054 -6.3834004 1.6820571 -3.3549085 7.842653 -1.0718527 4.790174 6.667532 -6.163985 -5.122035 -10.256426 -2.8377483 6.775982 -6.2651405 -11.764282 -9.795671 -1.9630721 4.1468334 -1.5003558 0.77894604 6.362644 1.9084814 3.7082467 -5.7482877 -1.5214579 12.982788 -1.3103597 -9.534239 -5.8720465 -0.3635003 -5.8193355 -4.6811204 -1.9592078 8.941996 -0.7097555 1.5772215 -6.7955 -1.3531083 -2.182021 6.989067 5.203361 -1.566628 4.833012 4.536989 11.034788 -1.0199848 -17.450537 -6.4247317 2.6039498 -6.8199973 -4.4843073 -1.2083243 0.01167658 2.0873168 -5.7875404 6.8064413 2.8932672 5.4413643 -1.4224857 1.9901875 3.3229373 3.5804644 -4.3565187 16.886864 13.0746 0.78300107 -10.021639 2.980907 5.452641 3.2245054 -8.695983 -4.1133227 0.31931898 8.20163 -11.896223 -4.1890144 -6.5209484 10.006522 1.0103251 2.568797 -7.945398 17.195578 -4.6805186 3.6899376 -11.540223 -4.51789 -1.057462 5.6086164 6.1472034	UDP-alpha-D-kanosamine is a UDP-amino sugar having alpha-D-kanosamine as the amino sugar component. It derives from an alpha-D-kanosamine. It is a conjugate acid of an UDP-alpha-D-kanosamine(1-).
38362126	-0.43054873 5.2482605 -0.88322806 -5.438065 2.7354372 -8.472879 -5.9350924 4.455663 -6.4243555 3.804848 7.0463715 -8.538828 3.2338238 6.785941 4.512737 -2.2762463 1.8688554 2.5759857 -8.940921 3.897165 -5.25475 -4.128475 -0.027017877 -10.0815735 0.3301751 0.7700752 1.5201 9.090776 -4.4080377 -3.7340856 -1.069054 -2.4703507 1.3676507 2.9700596 2.6291757 5.0223308 2.6299999 3.2814925 -1.3339989 1.1102443 -1.9002057 -0.6083813 2.2336116 -4.3224897 -3.5284514 -1.2372483 6.028654 -1.497832 -1.2497959 5.006945 6.238977 3.0055695 2.183574 2.7586956 -2.1505404 -1.9583904 -3.7852662 -3.4677243 -1.5430111 -0.9200541 -2.877972 -2.9939637 0.035977326 3.5017934 1.3836749 1.6779022 -0.7231286 -1.7881011 -0.48061076 0.4111023 2.161186 1.5994291 -1.7740936 3.2062733 -2.9533715 -1.957254 -4.8569155 7.986457 6.394488 6.062015 0.38722813 -2.6917994 1.7764783 0.0748509 -0.924875 -2.277703 1.7840621 -1.5215411 9.22776 -3.4783416 0.17229927 -5.241123 1.6117569 -0.88968027 0.89398456 -0.32047915 -0.47054785 -0.12363008 -6.934861 1.3876976 0.5321399 -1.8781215 -6.5642223 -3.6638396 2.9706094 3.1042755 -1.1140866 -2.912475 2.882929 1.735727 -4.3989644 -3.7051692 -6.4267335 -3.0374887 5.544062 -4.041664 3.129303 2.0836678 2.225393 7.397761 3.9826612 0.596667 -4.448814 -1.5015446 7.8420205 -8.566025 3.696357 9.56302 -2.190008 1.802582 6.350662 -0.24063082 -6.719712 -0.59297657 6.4240565 1.5287541 -2.4962842 -3.8775604 5.547319 2.9998014 -3.0553246 0.66105 0.9934969 4.6851254 10.313784 -9.975198 -1.4518223 2.4199877 -7.587769 2.0129423 7.6028385 -5.0994153 -11.957032 2.9193416 -2.8016384 1.4294752 3.1732988 2.5598779 3.6125724 -6.30358 -3.2852328 0.7059065 -1.1171404 -4.6613774 7.8361497 -0.8882551 9.299846 4.439197 -2.7854114 -2.2390602 -0.10009666 3.2052798 4.8403864 -0.2242763 1.3001543 -2.6580927 7.226617 -0.33038867 -8.027146 -2.2301922 7.241816 -1.1171519 -8.127876 -1.8400888 5.1649466 1.2801051 -6.1184525 0.5051203 -0.3881312 2.8943222 6.9614716 1.9574876 -1.1353009 -1.8760021 -3.9472995 0.9584725 5.0198135 0.95820665 0.83080596 -0.6165192 0.40430394 -7.827475 2.3100755 1.9292204 1.8529775 -2.3053136 -0.026311114 -2.9393022 7.2380533 1.9673579 -0.97228205 6.206979 2.8993025 -2.2917488 2.9302256 0.3162017 -2.9432323 0.6630356 1.6719688 -5.714296 0.86995196 -5.1606536 -7.0801926 -0.9248095 -10.350256 1.5534409 2.820177 -0.47473714 -1.4221681 -0.8075826 3.0191967 8.436466 1.3883833 -3.6312513 -1.7167292 -1.1268286 0.025365114 0.16632214 -0.86396605 -2.7992468 -0.56290036 -3.4622922 -0.9294226 -1.055448 2.2430153 -0.65047437 0.06427552 -0.78396165 -4.5162063 4.9991603 3.1735132 6.221819 1.4077737 1.6653417 -3.50831 -2.1564796 5.8427796 -4.7029505 -2.4288533 -5.3576255 0.20066418 -4.69143 -5.801236 1.8409013 -4.7722874 0.3108583 1.0528442 -0.13389441 3.11102 2.6366239 0.780729 -2.2876189 -1.328332 6.573507 8.192874 0.13167854 2.6025536 5.046185 2.5915036 -0.8228685 -7.550261 -5.329192 -4.0306373 5.876002 5.8399935 -1.8243104 3.9237723 -1.1392461 6.5152507 2.4019246 1.7213045 2.0674028 6.2890587 -2.006042 1.2312092 -5.479457 3.4490547 -0.81911683 1.9438654 4.3080564	(-)-(3S)-1,7-bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol is a diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis and has been shown to inhibit NO production. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a secondary alcohol.
73271	-2.2921205 2.4870443 -2.0093937 -0.13287678 -0.5975371 -3.6596987 0.05997622 3.2119684 1.8843396 -1.3602476 -0.24310955 -3.7995923 1.2417381 5.3634734 -0.04859046 -1.4199902 1.0821286 1.2931678 -6.0956745 2.8359501 -3.2859628 -2.70483 -0.73770416 -3.5394807 -0.70442325 -0.62137365 -0.07933277 2.3609195 -1.5227169 -3.07777 -1.4333947 -1.7467641 3.5513456 3.687808 1.7271323 3.9667044 0.48774508 2.1520252 0.022130422 1.3927945 0.502398 0.63164127 -0.689461 -2.5831077 -2.7841282 -0.06830866 2.0003982 0.6854143 0.30838284 1.2643646 2.9783592 -0.14872989 0.8856201 3.744532 -0.31624895 -1.9169887 0.11215466 -3.6478431 -1.5361435 -0.28907585 -1.7068958 0.3155825 0.7351191 1.6334326 -2.6440008 1.3107357 -0.039558426 3.1164458 0.66931635 0.21871376 1.9094392 1.7552813 -1.6928816 -1.4889518 -1.1287833 -1.5705162 -2.7274256 2.2894673 2.986247 4.131807 0.366761 -4.1336284 1.7687087 2.2683792 -0.7306233 -0.6486625 0.9407489 2.0389187 1.580034 -2.506761 -1.8509715 -0.21719597 0.7667072 1.3787073 -0.750817 1.5978878 0.22574532 -1.0063713 -2.254536 -0.47263402 -1.376431 -1.2048157 -4.3327913 -1.9124016 1.921167 -1.1384648 1.3017751 -1.1366136 -0.4512613 2.1314898 -1.8526862 -2.6392946 -2.2454834 -1.2758118 2.7423341 -0.87258655 3.309494 -0.21027486 1.5436374 3.6639922 2.0785277 -0.59054106 -5.671862 -2.977659 2.8923724 -2.2700462 5.0158324 2.3665607 0.90440595 2.6258214 4.0239964 -0.23136558 -4.6177764 1.5896204 6.3333716 1.2149014 1.2667167 -0.24435699 5.6068683 5.0001564 -0.06778272 -2.2012084 0.64746094 4.507512 5.527096 -2.0604115 -0.7671597 2.6477537 -3.02493 0.19991289 2.4909942 0.6191575 -9.873872 -0.8365637 -0.48124713 -0.58358896 5.373026 0.60435367 2.0930924 -3.8395195 -2.144096 1.4921143 -4.046588 -2.5272908 2.001811 -4.6357355 5.404071 1.7891537 -1.9316094 -0.46037507 -0.95020366 -0.046817124 3.8199055 -2.3008144 1.3599111 -1.0939001 3.9585226 1.4857104 0.42700836 1.2127265 2.389771 -1.90143 -2.4565334 -0.051863976 4.40771 -2.58054 -3.2940948 1.7594322 1.2157297 -1.0621138 6.5604043 2.5958638 0.97533333 -1.7869778 -3.1330273 1.3686163 2.5389986 -1.0024102 -1.2082778 -2.3284757 -1.708643 -3.6115751 2.321225 2.2166622 -0.17988156 2.1463833 1.3504678 -1.7997862 3.0663798 1.7850729 1.750294 3.3588521 1.5286458 1.2498242 4.8031235 0.23527983 -1.5156007 0.82709074 -0.0013186969 -0.89180195 -0.38643247 -3.4372003 -3.5682225 0.4068258 -4.593516 -1.3443673 1.2180221 -1.7619281 -0.7373468 -3.4140887 0.06272854 2.7631154 -0.41347483 -0.76403874 -0.9356313 -0.6868664 2.4073176 0.40467215 0.54024553 0.03720294 2.1596897 -3.6083798 -3.089004 -0.046833634 1.3184309 -2.8332155 2.4430676 0.18448342 -1.0119858 0.6607678 5.038784 1.4300306 -0.60759026 1.5725464 -2.0601645 0.8706984 3.1271105 -3.6762147 0.004570484 -2.0075488 -0.019643754 -3.6377146 -3.2574868 1.7271096 -4.1871605 0.7280196 0.4649344 -0.7454003 1.0905702 -0.58917123 0.6937592 0.817382 0.8173387 4.1930795 2.914146 -0.37501982 1.2638625 0.593881 -1.4804032 -2.6182866 -3.7522054 -2.048413 -1.6596904 1.4283935 2.7728817 -2.5252883 -0.5610163 0.32801175 3.9262075 -1.0263351 2.0513172 -1.3580285 4.3768373 -2.8422856 -0.27179715 -2.013292 0.21234266 -0.62777394 2.3928676 1.91923	Uracil-6-ylacetic acid is a monocarboxylic acid comprising uracil having a carboxymethyl substituent at the 6-position. It derives from a uracil and an acetic acid.
101688128	0.41914344 15.159395 0.8253626 -4.5377245 -4.200383 -25.886305 -8.417409 2.1955676 12.529023 7.514217 5.531488 -6.121865 -6.2058845 15.096708 7.7160487 -4.7011385 13.22742 -6.094006 -32.901325 15.050308 -5.8083572 -18.92017 -14.459051 -10.192278 -13.96808 -3.9666023 2.897869 18.65591 0.9576845 -9.039591 3.8952808 -5.5025854 2.3443298 12.388919 21.97886 1.0457659 -2.5998976 16.352682 2.9803739 -1.9497256 -11.521539 10.360468 2.7940488 -4.6637053 -2.349469 -8.556487 1.2376451 3.5143876 -0.023730867 23.65926 16.751728 -5.5049877 12.544451 6.0069375 14.755627 1.1542364 -7.543432 5.2672405 -7.48085 -1.4750956 3.0194066 -9.038122 -4.556967 13.975475 -7.9392548 3.4063268 7.663343 2.6654818 4.34034 -4.330963 1.0255196 7.1676407 -11.95405 7.0396204 -0.3584232 -7.6993146 -27.857666 22.40215 6.1841173 12.085805 -13.199734 -9.672829 -1.6625535 8.805583 6.1273456 -8.376009 6.6088476 -0.81385183 19.331757 -8.745736 -4.154827 -1.9832114 -0.97804296 6.098339 -5.677608 -5.567454 11.206481 0.72524035 -2.4455817 -6.978087 9.968662 -8.591269 -20.17616 -4.415851 10.292869 7.0717964 -2.3197873 -10.479065 1.6674532 7.535556 -7.225245 2.1627533 -0.9238716 -2.1183913 20.537737 -11.409422 -4.5254335 7.323636 14.846597 12.694206 9.313448 3.0291824 -11.55955 -6.79897 12.120228 -29.83839 23.93192 12.051701 -11.739528 11.1415205 4.6317496 3.2557857 -21.645683 19.926552 29.952389 10.299268 5.278816 -3.505533 19.459375 21.45605 -8.810323 -3.4819877 -1.2280114 8.286593 27.652594 -16.656279 -8.2113285 18.002993 -17.632895 1.5862311 10.669438 2.5051575 -20.824041 6.2129736 1.506213 6.310359 20.352772 12.6273985 23.387562 -10.626024 -25.358265 3.6507616 -9.260175 -6.319958 5.732695 -5.4685545 37.30801 15.112821 -19.218904 -1.1579572 7.8237424 15.296531 11.784296 -0.18826102 -3.3103647 -1.9670348 16.24046 17.613724 -6.51603 -0.7825051 -5.039958 2.373956 -19.809649 -1.4667827 4.300743 -5.1793914 -7.8644037 -4.0672154 3.8884778 0.8496182 13.273201 7.421312 4.969004 5.2890034 0.06105776 4.301491 11.167094 0.12804678 3.2901669 5.616909 -2.3066685 -7.839653 6.2674623 19.302433 5.786633 -0.15538882 1.1638739 -0.0025081784 5.117584 13.020858 1.6121111 -1.9213911 -6.4764743 -9.699058 -0.5835317 10.674665 -3.3658538 -3.4112623 6.092517 -4.365302 0.7297063 -2.7631319 -7.2864857 9.645394 -10.62649 -8.218517 -6.8263335 4.1896524 5.519306 4.317278 4.2786818 8.201324 6.811225 -2.540398 -1.5199474 5.0969396 11.573049 -0.5067006 -16.502466 -9.236205 -3.4371388 -3.433246 -3.911146 -1.862802 6.695292 -3.0637484 3.947605 -5.625908 -7.836322 -3.2656274 6.7931895 8.065034 -4.9957128 3.7412 3.239665 8.500768 1.8986231 -18.800041 -4.424821 0.5121626 -8.443342 -9.007809 -1.2558676 -4.260131 -6.6709857 -4.7659097 2.010458 6.6077356 10.4948435 0.81009036 0.8928427 -3.7449515 2.5754225 11.968286 20.701574 5.9642043 -0.7538399 -4.229989 5.676556 2.0192902 -13.883367 -7.6462464 -4.073499 7.664806 10.77809 -13.186132 -4.290407 -8.988299 16.399342 3.538214 8.472675 -3.0944684 26.56981 -2.3943572 6.3014417 -22.492693 0.81736875 -7.6934814 6.2730527 11.304872	Trifloroside is a secoiridoid glycoside that is (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one in which the hydroxy group has been converted to the corresponding 2,3,6-tri-O-acetyl-beta-D-glucoside, the 4-hydroxy group of which has been esterified by formal condensation with the carboxy group of 2,3-dihydroxybenzoic acid 3-beta-D-glucoside. It is a component of Gentiana scabra root extract, which is used as an internal remedy in traditional Korean medicine for the treatment of diabetes mellitus. It is a beta-D-glucoside, an acetate ester, a member of phenols, a delta-lactone, a pyranopyranone and a secoiridoid glycoside.
122164838	-1.0885886 2.9463737 -1.2392976 -2.2737305 0.30392715 -7.2892084 -3.7825928 2.1215947 -0.95828295 1.6276708 5.371663 -3.9730687 0.04692261 4.673813 3.2379491 -2.9007728 0.600723 0.0969442 -7.227061 4.2867517 -4.1466756 -1.7761517 0.105979696 -4.663109 -0.39839044 -2.6944196 -0.78216946 4.767122 -4.033907 -2.1192024 -1.6237644 -1.7511289 0.84391767 3.8435252 -0.1087329 3.310894 -0.39753962 3.1368897 0.029935218 -0.36157534 -0.8042712 2.7177062 1.132292 -1.3250022 -1.2785689 -2.731957 4.77158 -2.682795 -2.0018706 3.7970765 4.9415183 0.5088935 3.4513915 3.5265627 -0.7667583 0.445137 -3.5141025 -3.1599991 -3.2824764 -0.70873636 0.14619125 -0.32486135 -2.0652547 0.36762136 -2.6425612 1.3217474 0.78112364 -0.1577343 1.561091 1.8854969 0.87135124 0.4870046 -0.4567724 1.3869977 -2.5341618 -2.6003494 -6.553665 5.126534 4.3874 6.0839 0.95022255 -4.1111646 -0.6941181 0.05736532 -0.52273273 -1.7252187 -2.4239001 0.45055673 5.0693636 -0.16507712 -1.078922 -2.113767 -1.5707563 2.805132 0.77568233 0.68801296 4.305165 -1.9749699 -2.8774264 0.24982539 -3.3317099 -1.3664796 -4.4721212 -1.1353444 1.6928005 0.94166267 -0.6395682 -6.753187 1.1398159 2.0489216 -4.630561 -2.4574785 -2.118953 -1.149154 4.236596 -0.051638037 3.0082965 1.161287 -0.42642972 3.7944868 2.8118925 -1.2956069 -3.690055 -3.6801338 5.0140424 -4.1696725 4.754914 1.4982405 0.8832799 1.5933347 3.047143 -0.30507544 -3.523103 3.115483 1.9607291 2.2669346 0.93710023 -2.5467968 1.5784864 3.7820227 -2.9006424 -0.022292942 -1.6903821 -0.11678472 7.6935024 -3.008705 -1.6507878 2.6876652 -2.176771 1.1581302 5.3995905 -2.803141 -3.4166088 -0.45451492 0.10350443 1.3197253 2.2387385 -0.39312547 2.1223712 -2.7995129 -2.146339 -0.35472596 -2.5815804 0.351805 3.461005 -3.1922662 6.330054 2.638356 -5.353068 -1.5304568 3.349808 1.4949809 3.5447488 0.12428593 1.1369643 -1.321627 4.7856393 3.025606 -2.21135 -1.198756 3.4082098 2.8025107 -3.8916295 -0.17166108 1.6475093 0.82482946 -4.0810037 2.196867 0.052160695 1.119897 4.5346355 0.62332773 1.7094433 -0.052116334 -3.6667082 -3.0620346 4.560609 0.49541587 -0.81358963 -0.92271405 -2.8047657 -6.5747576 2.8560457 4.09436 1.4066429 2.2373092 0.3890531 1.1357957 4.0964127 4.5703974 -3.2612844 2.1677406 -0.41111153 0.20679806 2.6195493 1.0295154 -1.9803234 0.27057305 -0.11711311 -1.4222695 0.6854799 -3.455157 -5.3650703 -0.049084276 -3.4592884 -1.1612482 3.7719274 1.2632991 1.4547335 -0.97482765 1.9077983 7.3147936 0.13729593 -1.0932603 -1.0521926 0.53168315 0.33957502 0.04415133 -1.7483755 -0.74206775 1.0698789 -1.7931591 -0.94008493 -0.2752601 -1.9729092 -1.4789786 4.548929 -0.61753654 -2.8162396 0.879159 0.26102597 3.3611002 2.8439884 -1.6859121 -3.8820202 0.33721265 0.7993482 -2.9712079 1.1567082 -3.1446326 -0.28392732 -2.157886 -1.2512559 1.6810639 -2.7531574 -2.209745 -2.1450882 2.2372284 0.34146932 2.9802313 1.2824793 -2.5535915 1.4145197 7.2184577 7.3046575 -2.571978 2.3236773 0.93662876 1.9386446 -0.7035559 -6.311784 -4.6871657 -4.7153196 4.971215 4.7432137 -3.3304937 5.0455446 -1.5610974 4.3644743 -0.38995397 4.661023 0.1688313 5.9525766 -2.3168082 0.8883736 -2.7950065 -0.15032065 -0.55071795 2.8159225 4.4756274	Methyl-4-hydroxybenzoate O-sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of methyl-4-hydroxybenzoate O-sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It is a conjugate base of a methyl-4-hydroxybenzoate O-sulfate.
160614	7.889868 5.413121 -2.527104 -2.0035381 -2.1627698 0.6100576 -8.306488 1.4514765 -2.9127867 3.928929 3.313397 -2.9845047 -1.9699605 7.7641354 -0.7760824 2.282466 8.08146 1.1225941 -1.2720835 5.504282 -4.3818326 1.6616533 -8.424572 -3.7216446 -4.148104 -0.000619784 0.69036937 9.343722 -1.2314278 -0.9622571 2.1362224 1.474368 -0.08274362 5.0557923 6.545164 -4.0058975 2.2113087 1.9631976 -2.377548 -2.9924538 -5.3331995 0.7177339 8.588074 2.3246028 0.013739571 -0.7033449 3.0342586 -4.45635 -2.143569 0.4844939 3.9478905 -3.0839987 0.58916366 -2.9500768 -1.668733 3.1214886 -0.838378 2.661963 -3.5622718 -0.1907054 5.2565737 -2.9585838 -2.9183085 7.4377823 -0.6952987 -0.39312834 -2.308371 1.7071347 1.0407275 -1.4613363 -2.9007099 2.3294425 0.15704937 -2.0650144 2.0003226 -1.703511 0.9210917 9.508577 4.8891883 3.686669 -5.448319 -3.4791539 1.0825384 7.0448174 3.1398308 -7.3827357 3.1205957 -3.7448833 11.545025 -6.670519 0.5425331 -2.1878233 -3.0599384 1.5280225 -5.258028 5.975409 -5.705808 -2.0624626 -3.7910976 0.5734366 0.8484281 -6.7460675 -5.9209414 -1.0583568 5.7994795 2.2451727 -3.2641807 -3.8163402 -5.1988773 5.0790863 -1.0190057 0.36369103 3.3896608 1.2942905 8.893795 -6.504401 -0.7456444 0.98979366 6.7587514 3.6684878 -1.0185008 0.51178396 -3.7194304 0.7368269 4.584227 -6.362824 7.072836 2.7583697 0.13457717 4.6478386 1.8430648 1.3475565 -10.538861 6.185441 7.6835523 1.4215533 4.4112663 1.549803 1.4437914 4.191581 0.024120547 0.15450475 2.5844703 3.3105407 0.95434934 1.1508291 -5.081232 8.270605 -1.8005793 3.0034068 -0.9685842 1.0039909 -1.0539327 -0.5490985 -0.5332388 -1.5168858 2.7360325 2.3930988 3.044467 -1.943094 -5.7086234 -2.4985518 -8.691107 -1.9132226 -6.1810613 -6.1882787 7.7696295 3.5923753 -2.163109 -3.284714 -4.428278 -1.3682903 3.6955898 -1.4198444 0.14642446 0.18840903 -3.844475 4.317427 -2.6479373 3.2892318 2.2988527 1.7794235 -2.2331266 1.4241225 3.7072835 -2.7042415 1.5849353 -0.5743602 -1.9933485 3.4254882 5.953862 1.178029 3.0863965 -2.302974 -3.071338 2.8911264 -0.051557373 -2.0837114 1.2928262 4.2266235 7.0762935 -0.07666716 1.9390936 2.3452556 3.9198394 4.3682227 2.495463 -1.1534984 -1.2424378 6.8770504 3.4263146 -1.8280163 -1.5084506 1.2656909 3.6262512 1.3588002 1.8600223 -6.5496507 -4.450989 0.90347934 6.6568766 -5.818685 -1.237153 -6.1309853 -1.613418 -4.680609 -3.0253277 -3.8121774 -1.0918666 2.486264 -3.1016479 -3.1741128 4.384875 0.71585345 2.3184376 4.40058 0.023810923 2.7205296 1.2109944 -3.1111143 -2.2287784 -7.00442 -5.4417963 0.7617055 -5.871268 -0.8045394 1.3834754 3.144093 -4.0681396 -2.4407325 5.2937865 3.221361 5.639404 0.76732403 -1.839931 4.8525085 4.0889974 -6.5486207 -0.49519724 -3.9723125 -5.70466 2.605261 -5.0580425 0.35145694 -6.811841 -3.7433376 -2.38097 -2.8382661 4.6142797 4.9246674 -1.032088 -0.27567846 -2.243095 3.4023876 6.709247 -6.124009 -3.0619571 -4.0177636 -6.220381 -4.9154053 -6.6861186 -3.536927 -4.0006104 0.65397155 0.06335068 -6.327286 -3.9676757 -2.3511517 1.4791434 0.5651265 -0.4737602 -2.1371248 7.6179547 -0.34715608 -0.23364589 -6.99364 1.8588082 -2.767551 -2.5042493 4.218544	5,6-didehydrosparteine is a quinolizidine alkaloid obtained by formal dehydrogenation at the 5,6-position of sparteine. It is a metabolite of sparteine found in human urine and plasma. It has a role as a human xenobiotic metabolite. It is a quinolizidine alkaloid, a tertiary amino compound and an organic heterotetracyclic compound. It derives from a sparteine.
53262846	5.384699 4.1365347 -2.7961211 -5.4278107 -7.378905 -1.0045738 -3.9104393 4.691414 -0.1934824 12.491946 4.9610095 -7.8195834 0.9113904 11.88955 2.4582417 -2.7820623 18.105904 -2.8878298 -11.637773 2.4288657 -4.4152856 -12.646837 -7.565094 -6.920456 -9.240504 3.1110983 3.02495 20.382368 -3.2712297 -7.161914 -0.6534344 -0.12521711 -0.9701592 9.757537 10.1168165 1.5180303 -1.491384 8.674369 -4.6371675 2.7847867 -3.4250472 1.0146339 11.908306 -6.5623217 -6.0971065 -4.51144 1.9729869 -1.6565009 -0.7909007 8.435157 7.1308527 -5.001135 8.76027 3.7276793 6.055203 9.89935 0.76033396 4.157718 0.0059994906 -1.7843719 8.649764 -9.628321 -1.7039088 14.996738 -1.8499746 -3.4956229 4.3186536 4.1534467 6.828142 -2.356196 -1.3299541 6.031187 -11.191056 0.8931592 3.641207 -3.9873827 -5.512367 8.270156 6.411189 5.3368406 -6.416914 -2.2625763 0.60646594 9.593347 4.332808 -4.1358175 5.272225 -2.1048594 14.062453 -6.284302 0.043345287 4.310555 2.6438107 3.9560215 -1.6673712 4.3479533 4.141015 2.372764 -1.5939723 -0.7813363 4.816957 -9.960104 -9.244351 -1.8809435 0.46377444 5.1197367 -7.319235 -7.45138 1.5779759 13.190459 -8.263617 1.8391323 -6.060027 -2.3056428 2.067429 -4.137389 1.3426145 -2.6329765 5.697325 10.726042 3.8816724 2.4249096 -1.6649401 -3.150359 4.0839047 -15.370342 9.849759 3.1346757 -3.0199623 13.300703 6.3129997 -3.3719616 -12.8366995 4.1225495 11.647851 3.2347326 3.1169007 8.815898 17.938986 9.528672 -10.952352 -2.6614354 -2.1456072 7.8596234 6.6727133 -18.08032 -6.6142507 7.3379836 -12.802278 3.7177677 -5.037289 -3.2519104 -14.735207 5.7180324 3.4689705 -0.50679815 6.653719 12.818335 13.055407 -7.362117 -9.625531 4.799523 -5.942582 -10.633087 -8.302764 0.18589829 9.467798 8.24997 -8.029893 -0.05017444 1.6744819 7.8606997 -0.08704282 2.7732244 -2.1589255 -7.0640454 5.940347 11.901559 -3.747282 -1.1048552 4.335904 2.696102 -5.842659 -0.55952144 9.260967 -0.8537452 -11.553497 4.1952176 4.059426 5.6164107 9.496091 10.089018 3.3413055 -4.9006104 2.349173 1.7831712 7.9608707 -0.13656841 4.7141776 4.0611978 -3.0743089 -3.2057567 7.9095764 10.371175 -4.8252807 -2.0148246 3.9036455 -0.5060448 4.465203 7.0872307 1.2719327 4.8781652 -3.0818994 -10.782266 4.483012 0.5218112 -4.2042046 -3.7616556 7.140256 2.3626723 5.4986944 1.1658641 -7.102009 6.185267 -11.479172 -4.3933635 -3.0015492 4.8046565 -1.2359399 4.065184 1.6331115 2.28 1.7842455 -10.828224 3.2979863 5.492679 10.041012 -1.9611179 -1.8203164 -11.121751 -0.53576136 4.5868073 -2.8975697 -1.072955 -4.6837935 -2.2488081 0.5418166 2.7681742 -3.579911 -2.7331884 4.9032717 6.2913074 -3.9819505 2.6109831 0.84506595 6.86687 9.373057 -7.0781984 -0.4993896 -2.150533 -5.8482494 -2.6531708 -5.544087 -3.3360202 -4.7089443 -0.28672385 3.0378876 -3.330608 4.498789 -4.9529395 -6.265907 0.04435444 1.1497324 9.211759 5.170413 -4.159655 -4.592699 3.0477564 -0.9867392 -6.0216556 -16.23106 -1.294818 -5.7480516 -1.577107 2.8651931 -7.8761463 -9.122672 -3.498864 12.691477 3.9314623 8.667101 -0.4065088 17.347544 2.8116546 -4.802804 -17.032206 5.9535794 1.4715271 4.135948 9.709735	Lamesticumin A is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a triterpenoid, a tertiary alcohol, a hydroxy monocarboxylic acid, a methyl ester and a dicarboxylic acid monoester.
20849413	6.579044 6.902113 -0.44328997 -5.2381682 -6.135421 -11.481418 -4.4408116 1.649354 2.1702034 9.399322 6.6021366 -10.458638 -3.131678 10.027913 0.58080107 1.3697054 8.250008 -4.7598 -14.0771055 7.004493 -10.858182 -12.873078 -9.588021 -4.7512164 -11.357959 4.9480224 4.4780207 16.513088 -1.1018333 -9.183194 1.0619373 -0.25057173 -2.6526232 9.516536 15.175607 0.5411694 -3.6428614 6.434073 -7.5917287 2.9096537 -8.644242 -0.48472422 9.054881 -0.800495 -5.0596514 -1.9992826 2.8982975 1.2873894 -2.286666 9.85194 8.300567 -4.5679684 7.81362 -1.282227 6.6912994 5.2333665 1.6836759 7.660735 -2.6164508 -1.7497835 6.867204 -9.91831 -0.7171494 13.917748 -5.5609393 -2.8874693 5.2182846 6.799048 1.5018927 -6.777604 -4.7008276 6.6979475 -10.532443 0.822346 1.7170267 -6.1663327 -7.230069 8.692497 3.3125827 5.3748727 -5.95604 -3.2538748 -2.017709 9.395381 3.3311477 -10.463656 7.489549 -2.2464821 14.105276 -3.9584818 3.9601245 -2.3492043 -3.2662816 2.1434019 -3.9718814 7.111459 0.60967565 2.0155885 -5.6468263 -3.4162881 4.2117352 -7.0677977 -11.145793 -1.2652212 7.749303 3.835596 -10.628522 -4.8944373 -6.6361794 9.628099 -10.696929 0.23556149 5.393974 -0.7024327 9.756585 -8.485463 -0.83338726 1.9838346 8.998661 9.267898 6.3042645 3.282894 -7.7239704 -1.9539367 6.38073 -13.493921 13.680749 8.553385 -8.497505 7.4609256 6.390477 3.3338892 -12.40133 4.8469987 11.378048 0.74636817 6.1565523 3.3005471 12.518139 7.2802663 -8.047935 1.0939755 1.576838 5.9284773 5.8344655 -6.046924 -7.710973 7.8843555 -6.493092 0.9532927 -1.8374528 -1.3260672 -10.898773 2.3679788 5.3406134 -2.9518685 10.457789 6.5742617 9.649715 -4.0222783 -11.770368 1.600408 -7.0520043 -6.601894 -11.695822 -3.632879 13.977832 4.47353 -8.954709 -2.4856243 -1.3390468 8.116135 1.7638865 2.6884172 -4.207101 -3.9865348 4.949633 14.289562 -4.1757517 -2.3927808 -2.3424366 5.8494754 -9.149631 2.295805 5.160656 -0.11971398 -0.65097255 -2.5415936 5.6572533 6.33476 9.240996 10.545333 4.4021864 -7.4649906 2.6545694 4.855251 6.7744966 2.873987 3.0120716 4.382342 3.7924542 3.2307785 7.64592 9.10402 6.069207 3.3165152 3.6116188 -0.88161314 3.9630222 7.069711 2.8459296 -3.1002326 -8.249398 -5.347227 -0.2637507 5.6535325 0.18346915 -3.2014472 0.45022625 -2.3811498 2.9438071 -7.588708 -3.859197 2.9213178 -3.7308857 -8.944756 -7.7692065 2.2166948 -2.006807 8.181865 2.669225 0.53652644 1.6892713 1.2260102 3.4424222 1.8216308 7.7025676 -0.025541231 -2.247367 -9.033459 -6.8801928 -0.6941777 -3.7306602 1.8436198 -1.1203517 0.0643177 -3.160311 3.677461 -3.5536935 -6.521842 6.273058 2.2470105 -4.531498 6.234563 0.8408023 8.309131 6.280376 -6.358142 -1.5818279 5.5626736 -5.2311273 0.14749694 -3.4773715 1.35439 -3.1788473 -1.6796843 3.4650228 -2.6498027 8.251075 -2.5292358 -1.2899187 -2.828968 -3.485963 4.931276 13.2686825 2.2787879 0.6282644 -4.3275304 -1.880103 -6.1232395 -7.59031 -3.5710483 1.6501946 0.8427309 4.363491 -9.490647 -12.963299 -2.9485745 11.730734 4.0276217 4.781301 -2.7778385 17.135023 -3.2142234 -5.937194 -16.479254 0.41839817 -2.4088843 4.6745105 5.8389254	3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate is the steroid acid anion formed by proton loss from the carboxy group of 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid; major micro-species at pH 7.3. It is a conjugate base of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid.
10334284	-2.8166275 3.1800206 -4.3973947 -1.6310953 -1.0418593 -5.758007 -4.524523 0.85888994 2.0725331 1.1142098 7.703098 -8.197703 0.7073499 14.194398 7.790197 0.25265473 7.383479 -0.12983136 -13.550164 5.0860434 -1.4979553 -7.65469 0.911374 -3.3882585 1.7138387 -1.480757 -0.18702596 9.826746 -2.000662 -2.6114357 -0.33337322 -1.4052058 3.8389964 5.038523 2.0744236 4.4765472 -0.31966138 1.5505775 1.895044 -2.252204 0.585894 0.91729844 -1.445924 -8.344017 3.0847545 -2.673444 7.112224 -5.0561175 3.250084 7.2962995 5.4147143 -1.4932626 2.9949198 4.98054 -1.377168 3.3823295 -6.210952 -4.3138847 -3.5376987 -3.2021244 -2.0803235 -2.7895606 -2.7112997 1.3986857 -1.4519665 -2.4464028 1.9392368 5.3670373 -2.6543057 5.665738 4.5338964 -2.4068422 -1.3619841 -0.12330574 -2.3518722 -5.245058 -6.486015 10.5862665 9.250001 9.115365 -0.14737791 -4.44231 -0.8180708 0.8831287 0.4855578 -1.24985 -1.4719744 -4.601535 10.148406 -3.583825 -2.2751257 -3.457244 0.40954325 0.084010154 1.7991774 4.4271245 2.3256526 1.9812044 -4.157593 -0.18186373 0.59091663 -9.8797865 -9.261953 -1.7445631 5.46669 0.96699524 -0.6062553 -4.4258175 1.4299906 -3.3100553 -5.020081 -1.3469828 -2.7789125 -1.1209922 6.6258664 -2.8712335 0.13550207 -3.5126014 2.4688318 6.252544 4.930044 0.7290393 -4.92982 -2.4367895 6.708991 -5.7070885 5.7536836 2.9638245 -6.1022034 3.1740382 2.9027357 2.3403742 -7.8278775 -1.101164 9.923484 5.7212358 -0.86839443 -1.6731236 4.89702 9.540302 -4.383051 -3.029676 -4.322309 4.026291 7.366975 -5.460037 -2.4779649 -0.776753 -5.9577174 0.3881664 6.7420254 -3.0292027 -16.451658 3.4574425 -3.5642526 2.834255 7.1816273 1.9224277 -2.1797369 -6.354756 -3.2793868 2.940986 -1.1060674 -3.052038 8.167026 -4.668289 10.317735 4.9311285 -2.9638724 -5.4412103 -1.005431 1.9845637 5.219253 -2.4429681 0.71840185 -1.2235652 2.7020838 1.8876162 -2.628771 4.0127134 3.5957215 -1.3435445 -8.82022 -4.814691 2.735556 -5.216408 -7.0333886 5.328253 0.24241808 3.0715365 2.7412264 1.0954207 1.3959031 0.5518224 -6.7222667 -0.39481628 3.3576646 -4.4889264 -0.9079016 -1.9125221 2.1184542 -7.8548436 2.1686418 2.9636264 -1.3070577 -0.029440008 -0.5276908 -2.801757 4.8090286 1.7304381 -1.736193 7.344458 -0.80077535 -1.1437733 2.7552264 -0.7789617 -1.0366478 4.6180735 -0.82908607 -3.199936 2.0704308 -7.4474154 -2.373868 0.493739 -5.266942 -4.045625 7.12868 -2.9570272 2.213113 -6.3000994 5.3389482 7.9934344 1.7225877 -2.7701457 -2.1312866 0.6115816 -2.0361943 -1.2534089 0.8634204 -4.709228 -1.4254005 -4.5398393 -4.678539 -0.39919394 2.252258 -2.2653956 3.3259757 -0.16222498 -0.3269689 0.25750655 0.87639123 4.8738995 2.441292 0.85826385 -2.2742796 -2.479161 1.6722955 -5.5566535 2.4388976 -3.9623272 -0.029594854 -6.5152073 -5.4646654 3.7831702 -5.6157846 1.5728643 1.3769641 0.8083143 0.46003792 4.656151 4.6548047 -1.9299157 -0.6237703 10.7322855 6.912481 -1.703491 5.8580303 5.3013973 4.3437333 -2.801321 -10.582488 -6.108656 -6.2154016 5.387015 7.410443 -6.9295936 2.5053744 1.2856584 6.2949853 1.4670043 -0.81603384 1.7884616 7.465253 -0.7889045 0.97005546 -4.323591 3.93017 -1.9225544 2.381966 4.681081	Funalenone is an organic tricyclic compound that is 1H-phenalen-1-one which is substituted by hydroxy groups at positions 3,4,7, and 9, by a methoxy group at position 2, and by a methyl group at position 6. It is a collagenase inhibitor produced by Aspergillus niger. It has a role as an EC 3.4.24.3 (microbial collagenase) inhibitor and an Aspergillus metabolite. It is an organic tricyclic compound, an enone and a member of phenols. It derives from a hydride of a phenalene.
4488496	2.5610888 2.5565066 -2.1439538 -2.0007064 -2.6391354 -1.6672851 -2.537411 0.3541913 0.45519474 3.9506235 0.76996547 -0.4047243 -0.7097576 4.912308 -0.1153409 -0.09084816 5.389787 -0.87605107 -3.2254407 2.4283497 -2.446106 -4.4437227 -5.4307036 -1.1097242 -3.5446997 -0.3802371 0.7731303 6.352392 0.30161634 -1.4029619 1.358777 0.5131591 -0.24874872 1.670672 5.0214615 -0.8620766 0.22613448 2.0956035 -1.9814646 -0.8593492 -1.417104 2.0245566 4.4067216 0.11007027 0.8004749 -2.742446 1.3519813 -1.72163 -0.4393388 2.7725654 3.2872243 -1.8966283 2.8026488 -0.005125517 1.8641582 2.8501408 -0.3461552 2.0367906 -0.6586896 0.97738206 1.83443 -1.3235191 -1.179002 4.5532303 -1.2975864 1.03515 1.0987718 1.4204106 2.5075068 -0.2846981 -0.5454075 1.5359528 -2.465252 -0.6125033 1.7016008 -2.7432904 -3.6445534 4.4505444 2.5805883 2.0918872 -4.1473756 -0.3743807 1.3074601 2.9524946 2.3273602 -3.2068703 1.787061 -2.7743518 5.4610424 -2.7518394 0.04213372 0.97457373 -1.106231 2.1827617 -2.6129677 0.91119176 -0.62932867 -0.17652199 0.5605425 -0.90912306 1.7251635 -4.651776 -4.5445104 -0.24461395 2.4147177 1.7777219 -3.549374 -2.8999765 -1.6754439 2.9097068 -2.2364533 -0.22024275 0.3844487 0.79465103 2.7389123 -3.946437 0.18928793 -0.028446741 3.5434382 3.2211447 0.634135 1.2520093 -0.59197915 -1.6367325 2.8862336 -5.478598 5.1456647 1.1692923 -2.3887248 3.692763 2.3492706 0.87600666 -6.2595005 3.5081844 6.5018473 0.8286928 2.0498595 2.3439376 4.075628 4.434321 -2.0846472 -1.1466415 -0.8988679 3.2435002 0.75316143 -3.1051311 -0.99826396 3.3261657 -4.399287 0.6163479 -1.3982191 0.037165552 -3.9617565 2.4822986 1.8866597 -2.8344843 3.2412295 2.3867373 2.536322 -2.9689102 -4.1885223 1.2894841 -2.6744106 -2.929851 -3.0099375 -1.2686198 4.005514 2.7773905 -2.3378284 -0.9678354 -0.7220906 2.0618293 1.1285064 0.9224394 -1.9732219 -1.678008 0.53997123 3.8007839 0.008304372 1.8906207 0.51614547 1.4846318 -2.6799822 -0.47789195 1.9423571 -1.5439202 -1.9946282 0.41323072 1.5513377 0.74091756 2.0905159 3.0107427 1.828889 -0.6191038 -0.19750631 0.16636294 2.291645 -0.33598164 1.2117438 2.504399 0.31903195 -2.1279714 1.8533348 4.2620153 0.15019661 1.3638519 0.48757005 -0.8437003 0.3894044 2.214764 0.84391457 0.120303065 -0.45696077 -2.3523893 0.3008756 2.1160629 0.81244814 -2.7805345 -0.784697 0.12895048 1.7593216 -0.21054709 -1.4106425 1.1841443 -1.6505663 -1.5633702 -1.6892017 0.5839947 -1.0401372 1.3570415 -0.5469384 -1.1498319 3.6513205 -1.6072235 1.0633774 1.2214808 0.87691736 0.6652845 -0.5560318 -2.985582 -0.9182649 -1.9503845 -2.4002917 -0.8578888 -1.0002818 -0.48036167 0.5336449 1.2949047 -0.8925947 -2.84496 2.3010426 2.1881492 0.026507579 2.248533 0.3805543 1.8647829 3.6835406 -3.1980274 0.2050333 0.11316818 -2.9297242 0.02154398 -2.755329 -1.9421566 -4.4929667 -0.21318038 0.44368875 -0.7030889 3.0049112 1.1674367 -1.989166 -1.2620294 -0.4296412 1.7227691 1.7916756 -2.8589513 -1.0309968 -0.5998391 -1.227583 -1.8303475 -6.9412947 -1.226548 -0.81610477 2.1916447 -0.072229266 -4.7837424 -4.289633 -1.486392 5.1003265 1.8603269 0.5294294 -1.7776437 5.461955 -0.0446759 -1.7816533 -5.947187 1.3204376 -2.189153 -0.38717192 3.5029993	4-isopropenyl-7-methyloxepan-2-one is a epsilon-lactone that is oxepan-2-one substituted by an isoprenyl group at position 4 and a methyl group at position 7. It derives from a hydride of an oxepane.
91855786	-4.272178 5.8882036 -0.54692245 -0.05372031 -0.5272825 -19.004831 0.8635781 0.8645551 9.651112 4.6336236 2.1530616 -5.584168 -6.6219406 5.9259114 6.5363264 -3.1601949 4.560919 -6.8490944 -20.509321 10.92126 -6.663264 -14.659993 -7.596224 -6.075417 -5.689714 -0.31753173 3.028489 7.0428057 -2.1827168 -4.5425215 1.1386433 -2.2556639 3.2364035 10.108463 10.993372 3.9036696 -4.1526184 8.601737 0.88389665 0.05221176 -7.8572607 5.133253 0.7994562 0.73941016 -3.6089072 -1.4397415 2.2984653 2.849288 -2.8929389 17.939497 7.281078 -0.6328209 10.529728 4.683794 10.505161 2.7789366 -6.5186796 7.821294 -2.9090474 -3.2319486 5.1931653 -7.6307735 -0.04174126 5.288681 -8.415153 1.6762251 5.769187 5.0027804 0.1607166 -3.1750824 3.126187 1.8132455 -8.209627 1.7002554 -1.2682033 -7.646558 -15.738806 11.166217 4.3704286 6.041257 -5.985999 -7.158752 -3.71129 2.951696 4.8587875 -3.8606896 2.3372047 2.9155865 9.017642 -2.458283 -0.6379701 -0.24449004 -2.3453271 5.2773733 -1.7887167 -3.1136782 9.94326 -0.1977011 -2.4333048 -1.8606026 5.289214 -1.9096174 -13.696658 -0.45829043 8.16202 1.87933 -3.8188832 -0.2666955 1.4047883 2.7733905 -9.479295 4.2591724 1.8606915 -2.2672222 11.416173 -6.88426 -2.049366 5.156925 6.901425 10.792718 8.402624 2.4273436 -10.132544 -7.1971407 7.8704963 -13.586761 15.483984 6.3424006 -9.783303 7.368613 1.9796491 4.3676815 -11.330721 14.023643 17.12203 4.2614937 5.373629 -4.162878 14.831697 12.536967 -7.5494914 -1.177972 0.9317975 3.639779 20.228434 -8.645589 -7.373809 12.798157 -9.515256 0.7734573 8.251375 -0.4194404 -7.6894746 2.228952 0.8765695 4.064667 16.835825 6.3363957 14.510226 -3.6400867 -14.797882 0.90859586 -8.035342 1.1830852 4.9006066 -3.6134574 23.642262 5.9061317 -12.179905 -2.3362572 8.060431 9.851238 9.475011 -1.2523166 -2.9973264 0.8990123 13.489749 13.495123 -2.6784034 -1.195446 -6.71583 2.7308445 -10.750928 0.13681324 1.9380069 -1.0622813 0.4544545 -3.9974332 4.7429276 0.041780405 6.3024282 5.627748 5.10507 6.5933385 -0.7961601 3.0125787 5.7558355 0.41065302 1.2497774 1.0213469 -2.9975913 -6.524032 5.9972863 13.037787 3.2591996 0.96552837 0.33714437 0.2268928 2.379703 8.284683 0.060039833 -1.1458198 -5.442971 -3.827135 -1.1108379 5.9966273 -2.8491404 -2.0602117 3.8144505 -5.251048 -3.2043486 -0.46445918 -5.2284126 9.367401 -4.4186296 -8.626421 -6.234877 5.86274 3.5397196 4.1882467 1.8407773 6.3055334 2.0939221 1.4445752 -2.1247401 0.5256135 8.075549 -0.35761774 -12.706498 -5.728446 -2.2781365 -2.1111546 -2.3136945 -0.71010673 5.4761963 -0.1881982 3.833512 -5.7885528 -3.8167894 -2.986508 4.0067296 4.945834 -4.746015 5.4647493 1.4109446 4.909068 2.2688093 -12.580665 -2.7857866 2.7093117 -4.1450377 -7.1193457 1.570603 -1.4868252 -1.2463 -4.93367 5.653965 5.7167015 6.980196 -0.18726522 2.2530007 -0.88091123 0.7349167 6.9253063 13.200134 8.765952 -1.082655 -4.600221 6.857068 4.12999 -4.7816634 -1.6926684 2.271272 4.6116767 11.845124 -10.432434 -2.1419208 -2.5778904 12.008354 3.699929 7.4906716 -8.506458 16.035667 -2.6893437 2.1665118 -14.557674 -0.6608298 -4.6542926 9.326547 4.727039	Delta(4)-beta-D-GlcpA2S-(1->3)-alpha-D-GlcpNAc is an oligosaccharide sulfate consisting of 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic linkage. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid, an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid and an enol. It derives from a N-acetyl-alpha-D-glucosamine.
70698381	-11.506671 28.570427 -29.868465 -6.226455 -6.816684 -32.598953 -13.591106 5.1518106 -22.60871 13.428534 3.57233 -38.231262 2.044381 2.3145185 -16.490625 -7.480032 3.692497 12.956151 -39.005062 18.247478 -36.570404 -28.490313 -19.277903 -37.66303 -19.85768 20.298409 8.893563 28.324963 -19.564962 -28.804564 -2.897346 -17.77154 11.218551 39.371964 26.22957 15.884878 -18.067215 -0.65347457 -11.345947 19.301035 -2.5532532 3.4403625 -5.12961 -2.2854233 -39.948128 -19.08157 11.6889 14.460331 -0.9236312 22.420502 22.055899 1.4312547 14.461255 21.184385 4.526792 -3.2774613 9.716399 -1.2518255 -14.464127 -10.749995 -3.3243003 -2.6316009 16.349594 32.437897 -22.401485 8.1837 27.458069 33.69243 -1.5977534 -3.8991702 -3.8437593 38.288933 -44.148235 -23.00324 0.89434683 -24.336514 -42.99858 32.30524 32.269783 40.89474 -12.133807 -33.743885 1.0052037 47.777416 13.348626 -9.491751 19.457058 2.5984728 59.07607 -24.33897 -7.56088 -13.05221 -7.90156 24.40334 -29.140326 30.563383 2.59954 -3.579277 -21.1486 0.72168434 5.838387 -23.198372 -46.162086 -16.390062 46.11932 -8.135057 -4.928683 -19.54555 -10.569825 56.16087 -29.342175 -31.972765 -44.044228 -4.323215 35.812508 -19.17699 23.365026 11.370565 18.002542 40.34396 15.828226 -13.089347 -44.643982 -12.315564 50.055225 -57.658016 74.0587 34.51811 5.710023 41.942078 53.883522 -17.89024 -47.5978 42.99387 60.892574 -1.186642 14.558922 -5.8307986 43.269947 29.695127 -9.224566 -19.709673 3.9565716 42.699833 55.83222 -27.150478 -16.9908 42.108467 -40.969635 -3.5874264 17.107939 -5.2666864 -59.79887 6.602319 -5.107451 -20.00078 55.273533 13.665493 31.47116 -47.410927 -35.520264 6.767616 -63.231705 -18.951864 15.739658 -31.932714 68.27048 37.077152 -28.92615 -27.401 -22.812267 25.832582 33.80548 -7.364371 0.49730027 -31.437174 34.77526 54.802715 -38.663334 -14.244994 17.763348 -0.63474345 -28.895288 -13.423867 36.51659 -15.192298 -10.915279 22.080223 25.268576 7.9196873 52.25369 28.822054 19.630817 -19.662931 -23.38819 11.142064 21.966892 16.8137 1.6040745 -3.2387516 -7.4234967 -47.19029 25.119751 38.9587 3.3343601 5.812923 18.391054 -10.282238 8.47566 16.848871 23.956743 13.043473 22.53713 -3.5359428 36.563526 25.516405 -17.01614 -8.843457 -12.115207 -3.3520894 30.054789 -36.156574 -25.817331 -5.609064 -60.362846 -16.579002 2.8007605 -13.565213 -28.552519 3.152384 -3.0838046 20.33619 -5.443423 -11.759982 6.6054907 8.258329 17.498562 -0.92190355 9.421143 -4.6988363 14.214286 -25.24652 -15.252737 1.1899045 -4.3208337 -25.870121 11.183779 -3.421876 -14.372187 11.91637 55.080986 27.407803 -13.363311 19.15307 -26.643696 21.193638 41.71821 -34.508263 3.3749216 -21.407978 -11.851539 -31.986332 -45.84022 4.1747904 -21.563313 -5.5487833 7.7633543 18.6508 38.895836 8.986136 -5.601887 -12.601258 0.36804134 30.791872 35.876842 -27.306929 6.1781683 9.312555 -14.948827 -26.381142 -53.547176 -22.90654 -21.780651 25.894749 40.16682 -24.64712 -4.651131 11.723036 39.122543 -4.970305 25.434387 -27.507492 48.54745 -12.618489 -0.9468814 -42.586376 20.929111 -5.799811 4.462634 20.424889	Epidermin is a type A lantibiotic that is a tetracyclic 21-amino-acid peptide which contains meso-lanthionine, 3-methyllanthionine, and S-(2-aminovinyl)-D-cysteine. It is obtained from Staphylococcus epidermidis Tue 3298 and exhibits antibiotic activity against many Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a type A lantibiotic and a macrocycle.
440432	2.2125146 3.2556348 -1.6520684 -1.3044224 -1.9499494 -3.7846627 -1.3973314 0.19218469 0.94226426 2.115816 0.2543837 -0.9189013 -0.9157086 3.0442016 -0.7224084 0.036094576 4.0238075 -0.20556778 -3.8292048 3.7586637 -2.616071 -3.564327 -2.8239253 -2.0290596 -2.1936104 -0.17420155 0.85577124 4.745815 -0.6737341 -1.1034997 -0.090652585 0.9561064 0.9490287 3.075212 4.18109 0.94998705 -0.4689443 1.8865265 -0.87502295 1.1761302 -2.8225002 1.6465621 3.5820522 0.58542466 -0.9645008 -0.5395233 1.3092685 -0.46111366 -1.5405029 2.2855294 2.742622 -0.5816882 1.223373 0.6888498 0.6869359 2.3297703 0.10841179 1.244227 -0.797422 -0.34909797 1.4526492 -1.513102 -0.7625367 2.77065 -2.2104776 0.20549615 0.6725616 2.3424559 0.8362302 -0.7096121 0.07475649 2.577678 -1.4390196 -1.0517756 0.8417032 -3.3300345 -2.4083736 3.961959 1.8020921 1.9596341 -2.2730258 -2.9664965 -0.090234615 2.453971 2.0084684 -2.8969164 0.48577487 -1.0952879 3.8885512 -2.8461742 0.67586726 -0.73658 -1.548187 2.1428115 -1.7380071 0.8073217 -0.6799661 -0.45983508 -1.6988552 -1.1588193 0.95298153 -3.256043 -4.226616 -0.834885 3.4857016 0.7238925 -3.33212 -1.5653946 -2.240446 2.6558824 -2.4244657 -0.39166102 1.7089001 0.020775497 2.8351343 -3.384235 0.21382391 1.2148916 2.4994347 2.575221 1.0931334 0.31161708 -2.3659487 -1.9875036 2.5392659 -3.6353314 4.799077 2.0751681 -2.5008376 2.3037052 2.0697286 1.4486274 -4.5843263 2.1360185 5.9112916 1.2372993 2.8618581 1.5500945 3.8504882 3.9920268 -1.1092639 -0.5427216 -0.35387903 2.4629452 2.1848192 -1.6838799 -2.6404939 3.6424031 -1.7033783 0.9151123 0.69181 -0.23099568 -2.3682418 0.615599 0.86069745 -0.69857615 4.342345 1.228204 2.5353596 -2.0522249 -4.844021 0.535283 -2.9089582 -0.9975387 -2.5848222 -3.1955047 5.923218 1.4176723 -2.0551944 -1.4785055 -0.7724313 1.4538233 2.1438222 -0.21730258 -0.9981265 -0.60923547 1.3802645 3.3982098 -0.808674 1.8171751 0.40113312 0.43377203 -3.7189038 0.55777377 1.3440541 -0.80069053 -0.2962248 -0.5846108 0.89903325 0.735769 3.2147717 2.7010984 2.7225113 -1.0577021 -1.02318 1.878739 2.7580688 0.5350231 0.3853782 1.1287593 0.07525262 -0.95132506 1.7404956 3.2965899 1.2269989 2.3463237 1.1520369 0.08695917 0.63334477 2.9618378 1.3549805 0.43702513 -0.5854373 -0.5660467 1.9020414 1.5684402 -0.9518993 -2.6292875 -0.50686616 -0.4586055 1.014306 -0.9289532 -1.554327 1.4939271 -0.40995374 -2.5855434 -1.2991923 0.57617277 -1.2838962 0.035605952 -0.199298 -0.1760639 1.7964168 0.025319735 -0.12759578 1.3023403 1.1534427 0.4988847 -0.6703897 -2.1082826 -1.8126374 -2.3313987 -2.6808321 0.7115735 -0.953462 -1.1925831 0.45888323 1.5001361 -1.0444905 -2.2985668 2.5320003 0.7530288 -0.970768 1.4108696 0.03628069 2.0321276 3.4909353 -2.9943867 0.24946566 0.042132363 -2.459125 -1.1598054 -1.7395039 -0.015760541 -3.0670598 -1.5635223 1.5548007 -0.6946305 2.1029482 0.28073263 -0.674483 0.39836034 -0.13611135 2.4187279 2.7184534 -0.0050531924 -0.9052688 -2.1200938 -1.3379997 -1.9585637 -4.11404 -1.3878382 0.44657636 0.32471958 0.3808253 -3.9897249 -2.7196298 -0.74420655 3.7271934 1.355726 0.97814333 -2.6811807 4.9794874 -0.19848017 -1.2014468 -4.9736643 1.3332746 -2.0742738 1.5867717 3.074058	(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid is a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate.
16091519	-2.5232515 6.0999265 1.6395139 -4.7314725 2.5693486 -14.905796 -3.1787884 3.3800957 3.1280458 3.5441682 5.189734 -8.595838 -0.90497017 10.950736 8.181796 -1.1895069 6.875675 -1.0378028 -19.125801 8.218521 -6.586113 -11.263984 -3.2927527 -10.024785 -1.9441466 0.52194124 1.5146813 10.983182 -3.6506753 -4.152662 -0.57661533 -2.7151864 4.1347566 6.5076275 7.577424 3.6762936 -0.8514913 8.275846 0.93169796 0.00013753772 -7.659283 1.5804143 1.1966043 -5.159768 -2.3747547 -2.720458 7.1226177 0.21342573 0.8237258 16.60187 8.530947 0.06687933 6.7207956 3.2575176 4.056724 1.3699105 -7.6337824 -0.52033645 -3.5689292 -1.5298432 -2.3191414 -6.5446224 -1.5707371 4.768608 -2.555467 -0.78040826 1.623899 1.2558153 -0.7465049 1.5016482 2.9608746 1.9838604 -4.3940296 4.3761897 -2.5092087 -6.503544 -12.191377 12.720272 4.796662 7.40779 -2.3460453 -6.787004 -1.4107137 -0.172004 2.8132656 -1.9744477 3.9118006 0.32119513 12.109462 -5.2889338 -0.85802644 -4.6896744 0.12171416 1.2240671 1.3671074 -1.6286849 5.295256 1.1488976 -5.9506636 -1.2480316 5.3441305 -5.227055 -12.597374 -3.2777114 7.104416 3.2731464 -0.3578322 -4.208025 3.0213099 1.8806763 -7.1045084 -0.043768357 -2.365871 -1.611693 12.161204 -7.3161087 1.5521747 0.56109107 5.764075 9.448802 7.787408 1.7522587 -11.671928 -3.831484 9.43069 -16.018564 10.620667 9.5196495 -6.864065 5.517266 4.331089 1.6947503 -11.347248 6.025905 17.215012 7.7207646 -0.27959782 -4.244295 12.050878 10.355742 -7.9029827 -0.09036902 0.16489637 5.323068 19.260841 -12.129571 -4.8438087 8.024885 -12.381134 4.0238986 13.022667 -1.7358143 -15.36298 2.991616 -4.999326 7.0266676 13.646817 7.403343 9.501603 -7.875154 -11.599819 0.92017895 -4.667385 -4.784049 9.744866 -3.7490873 23.038797 7.017537 -6.548468 -2.3306692 3.795699 7.2607856 9.122758 -2.2703502 0.24409904 -1.694119 10.791431 5.777532 -7.6376286 -0.13474362 2.3935602 -1.8279351 -13.259006 -2.758101 5.5716925 -2.728536 -3.7513855 -0.7540589 0.24552956 2.2114508 9.575565 3.5336266 1.8738331 2.2389474 -5.787262 3.2198203 4.4303727 0.45155326 0.4173161 -0.79018986 -1.3471192 -9.166791 5.200725 8.451728 0.81122077 -2.2712739 -1.7781802 -0.7260232 4.5833683 6.868374 -1.1924491 3.394166 -2.1886196 -4.625371 0.62131774 3.7953246 -5.19597 2.9044633 3.7704928 -6.736203 0.9573549 -6.536218 -6.2321405 4.179767 -10.051341 -4.279649 0.79862034 0.17006204 1.6790509 -2.691836 4.5613346 8.756374 2.2227938 -2.4864326 -4.58378 1.5801648 5.3014703 0.74230844 -6.2118154 -4.1826234 0.09472986 -4.8776507 -2.9224515 -1.4334353 6.32366 -1.8354849 1.8227851 -3.7162638 -3.02664 1.9522567 3.632591 7.696432 -1.4290922 2.5145206 -0.61928016 2.5700927 2.4393046 -13.196888 -2.7409716 -3.5670094 -2.3622384 -8.291139 -3.2906382 1.2307104 -4.2284684 -2.58758 2.680082 2.6558375 5.0515785 2.9532664 1.7338781 -0.9356792 0.5400504 9.607604 14.592042 3.9273703 2.0833511 0.62031126 4.9027886 2.1580594 -7.1090417 -8.224484 -4.6104426 4.144429 10.7250595 -8.045982 2.3501117 -2.912857 11.754839 2.4745483 4.2555647 -1.1706833 13.15318 -1.2123647 4.296325 -9.863867 2.9024963 -4.5825653 6.1256266 5.345162	Ternstroside A is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 2. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a phenylethanoid, a member of catechols, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester.
135531196	0.97399503 9.947014 -3.2461727 0.97710145 2.4124238 -10.790129 -6.9281654 5.085565 7.6688848 3.466371 5.7137504 -9.133591 -3.702657 13.57599 2.6686726 -3.2530625 2.8802671 -1.1555743 -17.711498 6.0069036 -5.8032436 -6.4048414 -14.389654 -2.9312398 -7.3737564 1.5684352 -2.718031 4.4045815 2.9622095 -6.216941 4.5822563 -0.84899414 4.616314 7.182026 12.797991 -0.76744163 0.98284614 5.1622396 2.0241718 -7.052135 -4.7483187 0.7396141 -0.31032634 -0.0801301 -6.0415645 -1.3425709 3.6101258 0.918903 -1.38958 4.6010823 8.738126 -4.8819246 4.668466 5.677575 5.302592 -2.3476658 -1.7006171 -1.3863885 -5.4737663 -1.8810924 2.0059764 -3.4385855 2.3597383 6.1856117 -5.001029 -1.3089733 1.9795789 5.8115597 -0.48064712 -1.8411416 1.0981569 -0.8666538 -5.5136495 -0.73087156 -0.3230167 1.605811 -6.4612546 5.9963455 4.6191077 3.2063177 -3.8428016 -6.4861193 3.235993 6.4962087 -3.4715118 -1.3219957 6.992299 1.1481919 3.8479779 -6.18485 -1.2320881 -2.1595054 1.2261817 -1.7081258 -5.9944754 -1.4934436 3.0004683 -2.756211 -0.51097894 -1.6950719 1.967728 0.43487182 -10.393049 0.3553803 8.889816 1.3073887 5.4366493 1.8706071 -0.024717867 4.772702 -4.5369263 -0.14151582 0.37506965 -3.4630132 12.259035 -4.3916936 -1.1640074 0.6654166 11.491422 7.6311917 7.433586 -0.1875478 -12.855204 -2.9203238 8.310569 -8.723754 14.228559 3.5098023 -3.312339 7.7750387 0.29180056 2.769773 -9.860728 7.38027 17.032764 1.024406 6.34778 -0.3591087 9.585826 10.890817 4.405387 -4.532988 6.750544 7.4346232 8.458673 1.7932838 -3.712612 12.341376 -11.472812 -1.6705352 6.528119 1.7499366 -13.2232 -0.5082138 -0.44647628 -0.21042557 10.916275 5.184653 5.178397 -5.957824 -4.9597034 -2.4606411 -11.057247 -2.0980437 3.8677907 -7.3986235 17.018202 5.476479 -4.656529 -3.4635386 0.73294044 -2.4738805 7.696934 -6.3656454 1.5842714 -0.8154779 4.8852606 0.5375521 3.597745 6.0446916 -4.7282934 -0.3130391 -1.5119988 -2.7770524 6.2016683 -3.5429173 0.5126681 -3.8914497 3.298218 -5.8168087 10.179099 -1.3506718 -3.19699 0.68344533 -5.032431 4.0326166 -1.1820815 -4.3457003 1.6954865 -0.84562606 3.1845984 -3.2085056 3.368205 8.441179 5.037178 1.2233945 3.10372 -6.6744986 5.278267 3.137102 2.989141 3.0570517 -0.36229634 4.3356724 0.6533473 7.5538096 4.082185 4.9662294 -0.9136522 -4.600806 -0.00072808564 -15.683256 -4.1647124 1.2416466 -4.701786 -6.4044037 -2.4357607 -7.773797 2.8805027 -3.8616648 -1.7771935 2.1388083 1.0429342 4.206366 -1.2307088 0.4602869 5.298568 1.5506963 -0.95604616 -2.079942 2.9076238 -10.610236 -7.9279466 -0.34244218 3.0016923 -1.441002 5.156188 -3.4125924 -3.0485604 -3.0818706 8.7801075 3.6798103 3.974369 5.135931 2.4329715 6.562838 1.5850322 -11.5715475 -5.159077 -2.862119 -4.09969 -2.472857 -3.072827 3.6327376 -3.5023816 -2.961622 1.7219814 1.7030126 4.089593 1.9912868 1.3014175 2.3925962 3.4407659 0.8784776 11.966739 1.7641124 6.9815145 -0.9179652 -1.7245094 1.907257 0.41802895 -6.1177554 -0.7729282 2.138547 4.119537 -6.782239 -7.064325 -5.444141 3.1167657 -2.2399333 1.3445601 -2.0197685 10.717442 -4.1955624 1.7195061 -7.336184 -0.5312657 -2.1292727 0.53427947 0.5405206	(Sp)-cGMPS is a nucleoside 3',5'-cyclic phosphorothioate having guanine as the nucleobase (the Sp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and a member of purines. It derives from a 3',5'-cyclic GMP.
7059387	2.7709732 3.9071443 2.9696295 -2.4329677 -0.671869 -5.8634524 -0.45814455 3.2494287 0.26842034 2.3634298 5.5016646 -2.5760498 -1.0311395 -0.79650766 -1.3058949 -2.8036087 -2.601832 0.6142603 -3.196622 1.2405871 -6.033509 -4.3436565 -4.697478 -2.7165637 -2.8448207 1.9926901 0.59212714 1.0602427 -1.4365327 -3.0960016 -1.6705444 -3.477108 -0.49665484 1.9525276 3.6657581 1.6830543 0.49918595 2.8860095 0.13943999 2.5089965 -3.3483908 -2.3550081 -0.97356576 -1.6502799 -2.4789455 2.7839363 2.2172804 -0.13664995 -2.660143 0.065665975 6.8338604 -0.8216226 2.986761 2.126799 3.6360369 -1.4717073 1.1533318 -1.4443979 -3.5587869 -0.84205776 1.512656 -1.7726337 1.301529 1.9001445 -0.36795217 1.8076092 2.0359685 -1.0839616 2.4681177 -0.7794632 0.5138433 2.4100537 -3.2676384 -0.8033854 -2.2741556 0.18805239 -3.9690542 -0.0019838288 -0.18809319 2.2162514 -1.3345025 -3.7221458 -1.071383 -0.5181395 0.18907693 -1.5529307 3.417591 4.1530895 0.86566556 1.8898318 -0.94420856 0.85745114 -0.062938035 -0.9379108 -4.0286217 2.1003406 3.6851184 -0.72790337 0.36877435 -0.07483095 2.9690442 1.6171749 -2.4564693 -1.8125459 -2.9646697 -2.2438016 0.35983908 -2.2375522 1.5018477 2.2575634 -2.593874 -2.6946685 -1.3756903 1.1361544 4.810076 1.0079712 0.10508126 -2.1162434 3.5229924 0.54893374 5.076651 -1.0879893 -6.3583593 -0.62905157 1.1097138 -3.7186203 4.5443435 5.1764946 0.886256 1.3836509 2.9304752 0.39695355 -3.2898026 1.9494295 3.0923307 1.1783383 3.5595438 -1.149963 5.3695536 0.02847913 0.41981265 -0.7712068 0.4132024 3.8930051 5.1484284 -3.492279 1.7125263 5.11189 -1.293896 1.0309287 1.6608824 2.3550813 -4.8703337 -2.8161945 1.3643831 1.3629558 3.7216368 3.329576 2.662497 0.12854043 -3.1027339 2.2574403 -2.1245384 -2.9169645 1.6277101 -4.9265356 3.6191986 0.6490769 -5.278337 2.1505136 2.0232131 3.6646757 1.2844168 -2.2574031 0.0069178194 -1.9107064 5.1950293 2.1076322 2.6217973 -4.1078286 1.5144875 1.5230662 -2.397995 -0.56622887 0.16994645 -1.1541646 -0.34920543 0.24836081 2.0533602 1.8596829 2.4308758 6.1369753 0.3961571 -0.674669 -4.6204076 0.654837 1.0584439 0.51830435 -1.5773097 -0.54140186 -5.4185457 -0.7782072 2.3875103 3.6786368 0.8893757 1.019588 1.3681672 1.1160619 2.722834 3.7095485 -1.0239112 -1.3867147 -1.3454915 -0.06552623 -0.5326104 -0.104004145 -1.3045564 0.6718282 4.1545315 1.0169992 -0.8280629 0.3867066 -1.6411827 1.4719939 -3.7682219 -2.7825713 -0.5072467 -0.8127277 -2.497281 1.2537425 -1.1786107 3.8836064 -1.6998972 -0.61446947 2.1456296 -1.6634235 3.858062 -1.9740444 0.30789763 0.38488525 3.0939128 0.4705393 -0.64099675 -2.6597269 3.551763 -1.3222194 -1.5009977 2.2516236 -0.52735126 1.3798809 2.3085854 0.86141664 0.73018974 0.9977628 -0.43294933 0.7559921 1.0441042 -5.210774 1.3694837 -0.4608196 1.5477525 -0.7209174 1.9941323 -1.149648 2.191349 -0.048617482 0.65870917 -0.041992348 3.741472 -1.5771043 -0.690607 2.3261414 3.5616248 -0.08758581 4.947611 1.6186057 1.9093511 -3.6233044 -1.3046937 0.08351576 1.4982967 -2.4778216 -4.3760223 -1.0952928 3.600259 -1.8206363 0.49247402 -0.7512743 1.3108741 -0.33888066 6.04056 1.3201573 1.8379946 -2.9456983 0.8039093 -1.7542878 -2.9207497 1.402009 3.5821424 2.2243357	O-phosphonato-L-serine(2-) is an O-phosphonatooxyserine(2-) that is the conjugate base of O-phospho-L-serine. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an O-phospho-L-serine.
51399521	-2.6908545 2.9492924 2.2716253 -1.9894165 -1.3916526 -11.715332 1.4375659 -0.06790986 5.2654862 2.2637913 1.9192152 -3.2898238 -3.310216 1.2890203 0.5589571 -1.6104281 0.9678435 -5.369738 -11.804678 5.865474 -5.663288 -9.252354 -6.3832417 -4.5301 -4.333509 0.71533763 2.840646 4.771607 0.3557599 -4.6069665 1.3480041 -3.5079908 1.0308286 5.2476335 8.47729 1.4832883 -2.8325818 5.433243 1.2776798 2.803924 -4.813351 2.0704968 -1.4545367 -0.30258343 -2.8971443 -0.8093525 0.17589809 3.6360164 -1.2459815 10.441468 6.325592 -1.2043633 5.56411 2.200151 8.660719 -0.66112787 -0.35676008 5.104987 -2.3349912 -1.804208 2.1284506 -3.6669714 2.1084971 3.499877 -4.6728373 2.069092 4.687563 2.0548913 0.7133745 -3.5086386 0.98583865 3.8467526 -7.9124327 0.63212883 -2.557711 -3.345966 -9.997165 4.0665903 0.07201366 2.5908933 -6.2183623 -4.35499 -4.077038 1.852551 3.1703608 -2.9930303 3.2248592 3.4260309 5.3382373 -0.4129929 -2.0168712 -0.12939532 -0.72836053 4.1786633 -2.7766173 -0.55958843 5.0504208 0.98641396 -1.4556211 -1.5331254 5.802275 -0.57862294 -7.1304493 -1.2981547 2.7517498 0.1397025 -2.1170173 0.0070757866 0.04611896 3.6764846 -4.458308 0.57711715 -0.45852643 -0.33933836 6.9033513 -4.826578 -0.8710528 3.468624 5.0993314 4.762002 5.0312395 0.89162326 -5.4486427 -2.5301104 3.9652548 -9.853583 10.7671175 6.544539 -5.509935 4.0582204 2.2610934 2.9240649 -8.758345 9.723554 10.235014 1.9671752 1.4866234 -2.0642984 11.728086 6.277135 -3.7121882 -0.7371633 1.3373141 4.2358274 12.484625 -6.584481 -3.1789918 8.870648 -6.0892825 -0.046435937 3.1620567 1.8220409 -7.0725274 2.645679 2.0031357 1.2830689 9.941318 4.8298717 10.720299 -2.671696 -10.781197 0.71577877 -5.101319 -2.83268 2.4478486 -3.5478308 14.141694 5.276473 -7.721873 0.7600124 3.617863 6.7566266 4.37022 -0.011594221 -1.4910556 -1.9874687 9.247565 8.671823 -2.6373072 -4.039634 -2.6724248 1.070691 -5.640523 1.4449683 1.0000604 -1.3269535 -0.6502006 -2.2649975 2.6505203 1.030033 5.784251 4.012112 2.4095492 1.627671 -0.2648716 2.6790574 2.194296 1.6782073 1.4731258 0.5918465 -1.7603247 -0.54414976 3.0326853 7.9393196 1.8024453 -0.3259961 1.3688426 0.44874966 1.025451 3.9127038 0.6305386 -2.9487214 -3.946054 -0.96576196 -1.7605288 4.900314 -3.0380166 -0.38227507 3.361005 -1.4777284 -0.7899775 0.7873902 -3.0296798 5.415572 -4.483735 -4.1002975 -4.2592072 2.4422815 -0.23466547 4.1638536 0.12373532 2.9095085 -1.2229166 0.035753608 0.07785189 0.13464113 4.870674 -0.9592382 -6.987683 -2.1875596 -0.3519772 1.1262968 -0.17560598 -2.60701 4.5582504 0.1722833 0.49277464 -2.3163197 -2.990109 -1.1295078 3.0876324 2.448876 -2.7721 3.3674276 1.3238547 3.334648 1.1061232 -7.194922 -1.5751412 2.6239114 -1.9915696 -3.5953948 1.0939454 -0.93573534 0.9813625 -0.62951183 3.2063985 3.6369877 6.1090117 -2.6821475 0.7435414 -0.31970415 2.3258495 2.4908009 8.924152 6.2043753 0.14695545 -3.2568316 2.5594792 3.0888832 -1.9537814 -0.8444999 0.24408859 1.1004035 6.30031 -4.106231 -2.494896 -1.470789 5.768536 1.3542506 6.554395 -3.3632324 9.711692 -3.7601578 0.98310375 -9.965679 -3.0924156 -1.2470468 5.213412 2.0581362	N-acetyl-beta-muramate(1-) is a carbohydrate acid derivative anion that is the conjugate base of N-acetyl-beta-muramic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-beta-D-muramic acid.
9548603	-1.5955164 3.781193 -0.21307209 -1.2096982 -0.072301164 -6.358325 -3.1348019 2.0990343 -2.3706708 1.2489567 2.6535387 -2.9435768 1.6570795 3.3959064 1.8514829 -1.4579787 0.7536466 1.4889781 -6.239826 3.7072601 -4.9917808 -3.1903315 -1.0755303 -4.538342 -0.7937835 0.028996527 0.5783655 4.0120616 -2.110419 -2.9568148 -2.5902753 -3.1394393 1.7668055 0.6105144 1.033757 2.5241687 1.5865262 2.6249506 -1.2444013 3.6733017 -1.5283663 -0.25903174 1.2644452 -1.7129309 -2.1714299 -0.9621943 3.5069208 -0.20711358 -1.5448638 2.464701 4.620081 1.1574123 2.5956044 2.6472373 0.08383636 -2.0451667 -0.55651367 -3.140307 -3.474998 -0.22023259 -2.0040867 0.117408484 0.5416322 0.64693767 -1.5871841 2.5285463 -0.9614418 -0.44100058 -0.15609664 0.3428142 0.30950832 3.8918967 -1.994766 -0.7230165 -2.1098282 -0.15367493 -2.9337885 1.6289356 2.1597362 5.3993535 0.6379191 -1.758064 0.6183333 0.35913897 -1.5603651 -0.9689846 2.6745129 0.3118276 2.7953165 0.23311959 -0.5353625 -1.7665808 -1.3494617 0.67072046 -0.4054546 1.576496 -0.8296895 0.10639794 -6.3219547 -0.6849319 -0.8594263 -1.0911946 -4.39134 -3.7708797 2.3009923 -1.0985259 1.2878121 -2.8943906 0.532661 1.2407206 -0.2349185 -5.1374846 -3.2289176 -0.26524034 4.6543713 -3.1496062 4.167224 0.8846265 2.0369563 4.5068703 2.2711108 -0.93491596 -4.618869 -0.20775248 4.658379 -4.3086233 3.0825725 5.0162506 1.3180135 1.4835576 6.587763 -0.23258266 -5.8379707 1.902123 5.5469007 2.0621397 -1.5445195 -5.272729 3.1087985 3.8267574 -2.5508444 -0.06968297 0.39728305 5.04852 7.82293 -5.0447783 0.54382145 0.44865692 -3.8815796 2.3095236 4.4143724 -1.1220436 -9.483796 0.015600026 -0.19645748 -0.42945197 4.4928865 0.07846722 1.8828931 -4.381093 -2.123582 1.7889118 -1.523534 -4.935851 3.2090786 -4.2750125 5.658109 1.6740346 -1.8993237 -0.693699 -2.3480651 1.401329 3.1830473 -1.447164 2.0684214 -2.747972 3.4609032 1.6218833 -3.0111773 -4.337053 7.3471613 -0.9462471 -3.4256225 0.0072255395 4.0718966 -1.2806019 -5.367063 2.7328165 -0.25197464 1.1421803 6.925947 1.7047014 -0.30427563 -2.0478592 -4.4748144 0.67834973 2.681398 0.35959178 -1.7088425 -2.4823751 -0.19348654 -6.329157 2.6165936 0.91437846 0.021953024 0.58180296 1.3633152 -0.27043268 4.926469 3.147209 -0.309609 4.285417 0.51843375 0.3501683 4.203952 0.7103786 -4.252516 0.9375307 -0.38861036 -2.3959887 0.6831435 -2.911262 -3.0962167 -0.99330634 -6.850704 -0.041135848 2.343949 -1.4912091 0.39016956 -0.8395262 0.4490306 4.818371 1.0340298 -1.3030317 -0.20969273 -1.4207623 0.53216237 -0.52737 0.50682133 0.106385775 2.0637248 -3.020973 -2.2205024 -1.1323843 1.7224551 -2.4434419 0.8380824 1.091756 -2.5922098 3.0443792 2.3272698 4.2932796 0.53761876 0.99566257 -4.4875355 -0.12028887 3.5378056 -5.319319 1.3765055 -2.8850808 0.18090758 -2.339285 -3.18435 1.1054027 -4.1751213 0.23595682 0.27877846 0.7700719 1.9930027 0.26578468 1.5606334 -0.23579556 0.7569864 6.8113666 7.578561 -1.8373423 3.5888038 1.890578 -1.5442432 -2.015843 -3.3396149 -4.6652336 -4.98511 3.889946 3.839213 -3.0561743 2.4465582 -0.068999775 3.9796088 -0.9901778 4.1193595 1.7644167 4.8698907 -3.5008707 0.5234139 -1.8389211 -0.108848065 0.313292 2.6400037 2.112214	3-(indol-3-yl)lactate is a 2-hydroxy carboxylate that is the conjugate base of 3-(indol-3-yl)lactic acid. It has a role as a human metabolite. It derives from a lactate. It is a conjugate base of a 3-(indol-3-yl)lactic acid.
126843446	10.151779 38.008194 -0.48189127 -54.882195 -8.4115505 -60.76191 -24.059116 15.905483 -32.536644 10.028351 35.744045 -50.592175 -1.6023582 -10.656373 -9.19789 -22.400322 6.883072 -1.3747841 -39.243748 31.39504 -51.27265 -18.81071 -32.323437 -43.28446 -26.423212 11.040751 29.543592 38.890842 -21.555677 -35.576927 10.602692 -15.876968 -4.331942 40.50805 27.134726 17.596231 0.6727439 17.18294 1.7942002 44.990875 -23.570406 -4.1783066 -0.78928876 0.831128 -50.88892 -7.402526 10.83518 4.830603 -15.936263 34.15863 38.807503 16.936316 -1.9687058 19.14342 21.690403 -1.3750885 27.874126 10.312319 -16.57937 -14.190014 3.3967931 -24.743273 34.38557 27.131655 -34.569233 23.879053 24.250383 20.931704 -0.8168956 7.8283553 -3.8795478 40.15406 -46.65462 -7.749633 -18.126446 -5.402272 -31.048817 7.9624133 15.026759 52.64314 -49.253475 -28.56913 -21.272923 50.164562 32.161457 -34.07784 9.652991 16.985332 53.687748 -7.473042 -4.8311677 -7.903595 -18.517078 32.201176 -13.993428 22.661732 -6.396972 -2.4638216 -34.91787 12.929871 12.012967 -3.9023128 -35.40069 -22.678518 14.504694 -21.30091 -26.006048 -10.660558 -14.547864 48.11063 -32.39727 -33.73119 -30.36401 17.014511 30.037447 -27.566996 13.344077 35.523193 22.611055 40.401222 13.796323 -4.979472 -30.059164 1.7543118 37.59538 -53.26873 71.22364 60.034798 4.4009047 20.21572 64.07481 9.319049 -55.153423 51.183064 45.07395 -11.813211 -9.983058 -6.2438035 63.62455 8.482238 -10.065869 -24.09231 17.088806 39.13512 50.840607 -57.3753 -15.461949 38.164898 -39.919193 -0.20840317 14.080661 -3.3469777 -28.538599 12.2732 -6.2804155 -11.223443 35.01706 20.11551 41.449116 -29.63354 -53.30043 -5.555653 -36.839596 -41.033672 5.219962 -48.841663 78.000755 24.485672 -26.918327 -4.442007 -31.36451 23.585112 22.222067 6.2119727 -2.88347 -25.30459 49.721313 61.619877 -68.45655 -66.462395 43.24597 -3.0431576 -27.052948 24.686443 39.102684 12.103506 -14.999189 12.810728 15.37508 39.777744 57.007244 31.6064 18.297354 -35.554085 -23.589775 1.4121243 20.629236 14.549658 12.346766 -3.3835707 -5.0249276 -29.175385 12.856098 31.428907 -1.8336388 -1.6908164 37.580956 24.070627 23.919666 39.03225 19.372292 -0.17293963 4.6016364 2.7637525 22.452946 30.002886 -38.11873 -9.511151 7.371839 6.3018637 20.911306 -3.3448036 -29.091558 -0.9334087 -49.876823 1.5428241 -12.461944 4.136427 -40.878727 31.757477 -6.2803597 11.126399 -40.833073 -15.372559 26.780064 24.704346 20.601099 3.0733378 -1.1207858 4.1187186 17.709166 -3.1123874 -15.236703 -5.622135 0.8851207 -24.486933 -1.0110769 -0.44784892 -36.234768 16.22383 54.65823 26.126778 7.1624603 19.62314 -23.499165 14.509178 41.139324 -24.610847 16.153677 -13.59635 -1.3485612 -30.077719 -18.458889 8.480388 -0.7763567 2.1633463 9.822123 26.613323 45.33206 -11.6441345 -12.000379 -2.412148 8.889352 28.782667 55.826305 -26.574852 -7.859428 -0.5533455 -28.626348 -13.650045 -36.881157 -3.823383 -13.160922 21.887796 38.51601 -9.643055 2.4177973 2.2202475 21.497068 -20.062208 56.243156 -10.581291 39.54656 -27.10517 -15.839719 -50.661316 1.3112041 -3.9447212 20.149302 21.826319	Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro-Pro-Pro-Ser is an oligopeptide composed of L-asparagine, L-proline, L-valine, L-valine, L-histidine, L-phenylalanine, L-phenylalanine, L-lysine, L-asparagine, L-isoleucine, L-valine, L-threonine, L-proline, L-arginine, L-threonine, L-proline, L-proline, L-proline and L-serine joined in sequence by peptide linkages.
17204	-1.1107513 4.307862 -4.189671 -1.7297966 1.8934172 -4.530684 -8.116782 1.1078268 -10.382786 7.359958 6.2419577 -7.6001782 2.9330897 4.47981 4.154372 -2.4329364 2.18499 -0.8458493 -9.894747 4.121826 -4.7210007 -0.19375482 1.129104 -5.9602237 0.64442587 -0.5701103 -2.1984086 4.698705 -1.8350713 -8.767608 -2.1300385 0.3448917 -1.4229723 2.6062155 -0.84910965 3.5142698 0.24720028 4.29781 1.3164656 1.0107557 -3.394282 1.6625624 -0.8428675 -2.213395 -1.5693809 -1.8233383 6.598901 -5.433616 -2.9353116 2.6846423 7.444034 0.54095143 2.840508 2.8853674 -0.12703022 -2.1935742 -3.7348304 -4.741691 -5.3412557 1.1655664 1.7513192 -1.854785 0.1300706 2.8275268 0.05192478 4.0010443 -0.2510327 -0.9700334 -2.613361 2.911636 -0.23758185 -1.3682418 -4.22874 2.858838 -1.9594873 -1.9005626 -1.8320575 3.066514 7.125871 5.750613 2.4742935 -3.8602815 -0.49000418 2.6376472 -2.5762393 -1.7186315 3.6426291 -0.60170394 7.1884074 -0.7039204 1.3357673 -3.659635 -2.3450081 0.41062984 1.4680387 2.0390253 1.0164485 -2.3691864 -2.3588786 1.1309687 -4.4473677 -2.2625487 -4.332876 -1.2008566 3.2658036 1.4247984 2.740686 -4.0363407 0.6734593 3.1447287 -6.092894 -0.8267181 -7.4388146 -3.6563518 5.0580688 -1.8651483 3.8072283 3.6253316 -1.0391916 4.644766 2.4517372 -2.822256 -3.3948796 -2.7904603 8.969085 -5.6601863 3.3717065 7.3775663 3.089179 3.819354 7.062897 -1.3254364 -6.8047075 3.9050732 2.3974588 1.1585726 -2.631141 -7.769425 0.59312207 2.5495176 -4.503203 1.1731423 -0.45041135 0.35011846 9.816598 -5.1110106 -1.0766063 1.2376155 -5.587131 1.3277075 8.086086 -7.3111095 -8.881038 1.7963095 -1.5545248 -1.9375635 2.4970737 -0.23685211 2.5313091 -5.287706 -1.2359923 -1.4002701 -5.7224255 -0.48975655 7.611742 -0.45575568 9.469384 5.095582 -3.4805179 -2.6305451 2.3006387 -0.14832988 5.9499993 2.1577013 3.7162237 -3.1345904 7.7789063 0.509766 -9.463754 -2.4511497 6.9287777 2.2382622 -5.269405 -2.1483996 3.4602458 2.0457127 -7.846793 4.2387156 -1.7579412 -0.76649004 6.6298814 -1.2095116 -0.15511847 -0.82275546 -4.7465672 -2.5147583 3.251492 1.2220443 0.13742927 -0.73211575 0.7320125 -11.595558 0.2349271 1.9950676 2.8370242 0.87523156 2.0022488 -1.752316 6.224705 3.1066868 -4.585773 9.73387 5.725305 1.8793105 5.3228083 2.284731 -2.4185958 3.3771532 -0.43099266 -4.7998133 -0.43393803 -9.941229 -4.709101 -1.8984045 -7.8121743 2.56845 7.5700254 -2.8852413 2.543579 -3.6482868 2.9242325 7.9664164 1.5154926 -2.0391927 -1.6484928 2.843801 -4.692879 -0.9457748 1.6394317 -1.3729621 0.8305341 -4.5590177 -0.29908842 1.5827006 -3.1822424 -3.5791395 5.6730123 -1.824086 -3.626741 5.4396567 0.7012982 4.403332 4.9978566 -0.5056576 -4.0682125 0.24003783 2.5260537 -3.1477633 0.14102831 -5.1075377 0.9915979 -1.7030934 -5.978703 1.5178449 -4.619735 0.070314825 -2.638317 1.3872551 1.268935 6.252197 0.34269533 -2.8311727 1.871627 7.358883 8.516141 -5.952653 2.2110457 6.2618256 4.2722793 -0.56589186 -7.037879 -8.754931 -3.1092772 6.349827 4.9375134 -0.71411455 8.855073 -2.9295318 1.613045 0.99400836 0.24921386 1.9374063 6.0487757 -2.2712624 3.657131 -3.7116914 2.5767593 3.8503363 1.8168533 3.3329437	Solvent yellow 56 is an azobenzene that is N,N-diethylaniline substituted at position 4 by a phenylazo group. It has a role as a dye and a mutagen. It is a member of azobenzenes, a tertiary amino compound and a substituted aniline.
86289524	-1.1908387 3.1660023 -1.9724425 -1.6044755 -1.1310213 -5.132251 -5.3399463 2.8305783 -0.30639508 1.7949183 5.656215 -5.9055243 -1.3002977 9.402748 4.124294 -2.1239603 5.057089 -0.2453572 -10.24691 3.2706048 -3.419007 -4.8094044 -0.5376903 -2.7964697 -0.5858973 -0.7823027 -1.2144313 7.4006143 -1.8167428 -2.9606738 -0.7304255 -1.4460267 4.0950913 2.714164 1.6024233 3.6807456 0.31447652 2.4666765 0.17139226 -0.91783655 0.34122574 1.6952286 -0.42089692 -5.8720045 3.1202912 -2.5617006 6.021911 -4.0517726 1.4096569 3.272128 4.3638577 -0.5930925 4.1052327 4.5032406 -0.6912936 0.67994213 -4.6778493 -5.1672482 -3.8909674 -1.1422468 -1.0605841 -1.29097 -2.5419292 1.0674725 -0.122152545 0.5757258 2.21137 1.9673432 1.2607675 2.4166052 0.9759351 -2.302117 0.019659162 0.86549515 -2.5605218 -2.5451884 -4.0120835 8.954189 5.9719725 6.0349264 -0.6134734 -4.9039116 1.1337056 -1.0521206 0.29390877 -0.07200973 -0.960117 -0.979481 7.055835 -1.8340571 -2.2262905 -4.616269 0.17345546 -0.90954983 1.3663356 1.8373313 1.3840351 0.48107415 -1.7766892 -0.32202524 -1.9410341 -5.863705 -5.0119925 -3.0800636 3.0601587 1.83409 1.6267413 -3.9483373 3.5544317 -1.255325 -3.6160176 -0.8464864 -3.8061466 -0.002922073 6.7264395 -3.1524508 0.05495227 -1.6499991 3.219222 5.4049015 4.359433 -0.5207194 -4.240907 -1.7882974 6.1463485 -6.150618 3.7214153 4.1511416 -2.8768697 2.410857 3.2642598 1.3249241 -6.008391 3.6316996 8.256949 3.7560787 -1.4164205 -4.4010887 0.9290698 6.4428506 -2.0971596 -2.1674507 -2.4905715 5.261875 8.049603 -4.3487396 0.023441922 1.8265932 -5.1596675 -1.5853417 5.8383994 -1.5838836 -10.589246 1.8561668 -1.7924995 0.696056 4.5351095 0.6952048 0.27873152 -5.825938 -2.166685 0.9956299 -1.3510046 -4.292988 7.2450547 -3.0022168 7.453302 4.830264 -3.9080625 -3.3170028 0.8632215 2.0243106 5.0090895 -2.0479646 1.1533724 -1.8633171 3.636847 0.4666993 -2.177277 1.2835665 3.8501012 -1.4954158 -5.2117176 -2.395244 0.67785156 -0.7464287 -4.7413187 3.7758512 0.90585387 -0.03878725 3.4539738 -2.2170672 0.01831825 0.8814943 -4.1634107 -1.9658287 3.469492 -1.9188992 -2.742244 -1.6055382 -0.2714005 -5.916853 1.0449733 3.467168 -0.37720424 0.5663304 -0.3769731 -0.96512216 4.6557465 1.5917103 -2.8939018 4.559338 0.46831232 -0.37400186 3.1196058 1.0295616 -0.4479086 4.5090694 -1.8986926 -1.6587788 1.5899034 -7.337241 -4.3844995 -2.7320015 -4.6738615 -0.8449521 8.113399 -2.9247255 2.359061 -4.1959023 3.6174185 6.5181985 3.438279 -0.5556491 -3.0535085 -1.3951418 -1.9603779 0.85826445 0.57391834 -2.3607953 1.7818239 -5.5538626 -5.051576 -0.17698185 1.8093216 -0.6907072 3.7420158 1.1798214 -3.3436453 1.0134811 0.7891851 3.1444275 4.9601445 -1.0343988 -4.1010013 -1.0726409 2.2398171 -3.9759705 1.2724578 -6.262825 0.20292695 -3.041694 -2.3624058 5.8579154 -5.0525584 0.5259385 -4.004608 0.43109274 0.06914184 4.458968 3.959232 -3.106077 0.67423356 7.1006913 9.706651 -1.222568 4.460307 3.917048 1.8838933 -0.5888404 -8.626309 -5.1154904 -5.5135407 6.5778027 3.8642235 -4.0821567 2.6486945 -0.24412411 5.646227 1.4066775 1.4630554 1.6445909 7.1705227 -3.078257 2.215114 -3.3042595 0.52658445 0.3833426 0.97359216 3.9752643	5-hydroxyxanthotoxin(1-) is a phenolate anion that is the conjugate base of 5-hydroxyxanthotoxin, obtained by deprotonation of the hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 5-hydroxyxanthotoxin.
442260	-1.8941892 6.8944774 0.49266413 -1.7568624 0.7126272 -16.127743 -4.7132864 -0.18157029 4.0521526 2.6537733 6.8992376 -9.6854925 -3.696626 14.979985 8.41456 0.23081474 7.3686013 -3.1256015 -19.559809 10.920036 -5.4244027 -10.305816 -5.0098133 -7.379155 -4.1320333 2.290184 -0.27587876 11.594639 -0.35498378 -3.025637 2.7506757 -1.7727246 5.948985 8.02644 8.484662 2.15834 -0.857758 5.926477 0.7431469 -3.2207143 -7.854296 4.122433 0.16629475 -5.006912 2.4493349 -5.262349 6.9098597 -2.6734445 1.8266501 14.006258 7.43826 -2.5715919 7.0640726 2.5025287 5.440364 3.4439173 -7.4670653 1.7493302 -4.270697 -2.1297278 -1.2036357 -5.09661 -3.6178927 5.1432414 -1.6084948 -3.6130817 2.4833634 2.9427018 -1.3591051 -0.6928718 2.548805 2.5733602 -2.4441886 2.713702 0.122940585 -6.8686476 -13.145232 15.0774765 6.990673 6.288787 -1.7116259 -7.079128 -2.3759341 0.8510092 3.5551965 -3.2926538 2.4969347 -3.8392634 13.940229 -5.6286335 -1.1919342 -6.4137297 -1.5819943 0.90243 1.6207533 0.15375584 4.459572 2.4513712 -3.8703413 -1.7760857 4.4924035 -9.050653 -12.657488 -1.9614446 8.944615 5.0364385 -1.9006454 -4.7972546 2.9524202 2.0464919 -6.488615 0.7560276 0.45911556 -1.9326115 14.115945 -8.714399 -0.9727906 0.1190546 6.6904964 8.931065 8.154093 2.0718255 -9.236077 -2.552264 10.645189 -16.359692 11.696934 8.034914 -10.172181 6.4112763 1.5666106 3.0133061 -13.004267 6.0405774 18.752073 7.747335 2.583768 -3.4090471 8.901164 12.081677 -7.5179114 -0.9612535 0.9222702 5.884237 16.549559 -9.051198 -5.697475 6.820544 -10.969336 3.647053 10.4600525 -1.5151247 -16.147947 3.9659276 -3.0793526 5.090555 13.368012 3.8759341 7.9369674 -9.736678 -10.79059 0.6628584 -5.408802 -3.9471347 8.360205 -3.6078596 20.697655 7.2960873 -5.661613 -4.7393303 2.035847 5.5699306 9.006151 -3.4573867 0.1734831 -0.87076306 6.491354 6.9044785 -4.6305 3.777755 -1.3579683 0.6402177 -12.233745 -3.506478 5.0233426 -3.95916 -2.2264366 -2.3452623 0.47729883 1.5771883 6.2916703 0.123756595 2.6924965 2.819544 -5.819777 2.7008061 4.89787 -2.4464264 -0.028598666 -0.10325731 4.8086205 -6.8777447 5.8641367 8.500761 3.3478923 -0.5090935 -4.1497765 -1.4556038 3.1864023 6.0299063 -0.89259017 3.1803243 -3.637279 -4.2912607 1.777686 4.751601 -0.8439409 3.0633109 0.96874535 -5.5693665 4.0891294 -9.54946 -5.323989 2.634012 -6.252208 -7.476025 1.3757432 -1.4152182 2.9830823 -1.6085742 4.3330717 7.7951174 4.883563 -0.8221018 -4.0592213 0.2889838 2.5001001 1.659225 -5.81741 -5.4392004 -2.4976597 -7.749661 -5.655277 -0.21127516 4.3431187 -0.27788076 3.0248547 -2.796394 -3.2557526 -0.608356 2.2356453 8.726763 1.0523988 3.4484265 -0.33228302 3.854243 2.7595131 -11.749294 -2.786964 -3.0991883 -5.913318 -6.2464914 -2.9106646 2.9969215 -7.9763246 -2.8736405 1.7313473 1.7726898 4.443949 4.24169 2.6293714 -3.082594 0.19235788 9.369141 15.236352 3.372076 3.8567226 0.9738501 3.809647 1.1334037 -9.383866 -8.135554 -5.4814854 6.247653 9.65737 -9.612118 -0.89886034 -2.9589083 12.559758 2.71705 1.1746838 -1.795629 15.168859 -2.2206028 3.8896344 -11.399984 1.2319393 -5.2428017 4.6963754 7.2640123	Auriculoside is a flavan glycoside that is (2S)-flavan substituted by a methoxy group at position 4', hydroxy groups at positions 7 and 5' and a beta-D-glucopyranosyloxy group at position 3 respectively. It has a role as a plant metabolite. It is a hydroxyflavan, a methoxyflavan, a beta-D-glucoside, a monosaccharide derivative and a flavan glycoside. It derives from a (2S)-flavan.
5462148	0.63054633 4.557641 -0.0441848 -0.1791839 -0.33230728 -5.531793 0.18728349 1.7004114 -1.0043468 3.6945982 3.371271 -3.4373026 1.099608 1.4252284 1.3921769 -1.3479931 2.6735208 -1.0376627 -6.871859 4.710352 -3.2881124 -4.2922325 -4.321153 -4.73343 -3.9144242 2.5573163 1.0274695 5.6344643 -2.3359637 -4.3160615 -2.6278172 -0.6339562 1.1089836 4.9047756 4.878711 2.5902634 -1.5375373 4.189213 1.4141637 2.709445 -1.8941945 0.8946856 -0.033547014 -0.23971188 -4.968381 0.67760694 2.050378 -0.6804344 -1.6049584 0.8888715 4.653379 -0.6361253 2.334351 3.6397986 4.606 -0.6016677 -0.13836291 0.14471468 -1.4552248 -2.878388 0.12668264 -4.2391486 2.2145677 6.861432 -2.4390938 1.3437357 0.10683912 0.77746576 1.1536428 0.12360843 1.584061 3.6899996 -5.774942 0.84052753 -0.6555992 -0.7202563 -4.923038 0.9343036 -0.09484587 1.1150445 -2.1589453 -1.4690726 -1.3507638 2.5072067 0.29157093 -1.8427558 -0.08758468 0.87960786 2.8682182 -0.952944 -1.2374808 1.3856664 2.6213763 2.0496373 -1.3738198 -0.48588213 2.7611706 -2.6666343 0.81687737 0.33571503 3.2286522 1.7945883 -2.6260724 -1.5715109 -1.9339646 -0.9614426 -0.11588989 0.37074006 1.4677693 5.0237603 -1.9855936 -1.0584784 -4.053245 -0.39225763 -0.24390444 -1.3748025 0.1344763 1.0308685 2.3050787 2.9662366 2.019463 1.391829 -3.5344837 -0.16340315 1.288492 -3.6642542 5.7913985 3.6123824 -1.6804092 3.0300636 3.1773758 0.6874157 -4.3493543 4.3881426 4.0976853 0.021926828 1.8236046 0.22440968 7.571581 3.1097028 -0.39629626 0.6077561 -0.47866467 4.3909693 6.6680307 -6.112739 -2.2496812 5.2417207 -3.5884957 2.0598538 1.2505857 0.30985653 -5.455971 0.72694874 -0.4244417 1.4049853 3.5268536 4.8393755 6.063925 -2.9094222 -6.283646 2.1324756 -2.8893635 -2.1756961 1.5372294 -2.9603567 6.4008183 4.18763 -4.3632474 0.828442 0.9465687 3.5482395 1.8409677 0.5381782 -0.37683013 -1.0936784 7.3177137 3.2336743 -0.70333433 -2.5878835 1.5024221 -1.800531 -2.9629824 -0.2684132 3.5394585 1.5461313 -2.9255102 -1.3343608 0.86852324 1.0176332 3.7087667 4.528095 2.379709 -2.6967762 -1.343577 2.50718 2.9944758 0.077748984 0.52328104 -1.1860459 -3.930801 -1.7153214 3.0861776 3.4241161 -0.73207223 -0.6633725 1.2439753 0.3885797 3.16419 2.8296056 -0.19505379 1.4485211 1.0332706 -1.507863 3.890686 0.38599226 -3.7419958 0.85076153 5.200107 0.42565027 -1.5253545 1.7699738 -2.0769546 3.1766834 -5.9672947 -0.33896035 -1.1307038 1.8134375 -1.7327347 0.82812715 1.7552162 3.3187845 -2.8882532 -1.2586528 -0.784712 -0.17994057 2.635799 -1.7138755 -1.9329486 -1.4178408 1.0258651 0.9875698 0.6569365 -1.1388937 1.211534 -2.3305097 0.12780207 -1.8110908 -1.4616446 0.04998877 2.9993727 0.4447247 -0.46811545 1.0734817 0.10996957 0.52093494 2.7222655 -4.56206 -1.1634188 -0.8710343 0.27395397 -3.3552358 -2.93243 -2.6236343 1.0331281 0.28093505 4.5244617 -1.2100478 3.1506076 -2.4618855 -1.5122783 0.9954772 4.4461923 1.1473374 3.3135207 1.9156723 -1.3539896 -3.1706948 -0.81803626 -1.9739527 -0.69267327 -0.65918434 -2.4703748 0.2406797 2.284477 -1.3527126 1.3645976 -0.008741301 1.904421 0.56372434 5.0405164 -1.4302135 1.5745659 -1.5412263 0.32495183 -2.1691437 -0.6568416 1.5804353 4.1643405 1.9858909	2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate is a hydroxyalkyl phosphate, an oxoalkyl phosphate, an aliphatic sulfide and a methyl sulfide. It is a conjugate acid of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-). It is a tautomer of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate.
94204	7.4068594 4.9378076 -0.6940141 -5.7017403 -8.179536 -3.6979969 -3.864677 -1.9461591 0.90305734 10.127943 9.801657 -11.555588 -2.4238443 13.236797 1.9092352 -0.84233105 14.007825 -4.8144555 -9.391759 4.4976263 -7.970789 -12.070298 -10.283919 -0.9447734 -12.262506 3.4147434 0.18771929 20.305573 -1.2799411 -7.3119287 3.3875031 2.2796254 -4.4690747 7.788562 14.660121 -0.9907663 -3.1059475 5.25152 -7.637627 1.5621318 -6.1669073 1.6082498 15.487167 -4.188365 -5.676694 -3.1671188 1.7206175 -0.48610032 -2.8399076 4.8359547 7.7881517 -6.023646 4.547462 1.1441936 2.9485543 10.624834 1.1690942 10.672855 -0.9194797 -2.4696877 8.293768 -12.415417 -1.8748039 18.593824 -4.1818876 -2.5318575 4.9193087 4.5057373 4.8946934 -5.9251556 -8.168037 3.1270094 -11.614312 -2.9238226 4.4415517 -5.6009502 -1.2164166 13.341369 4.506417 6.707363 -4.9825335 -0.6192149 -2.2788594 11.003674 3.8713837 -8.121449 4.7354546 -5.3315306 15.884976 -3.5722811 5.1486773 -2.1010103 -5.2258534 2.463538 -2.39281 8.232876 -0.5983471 5.151466 -7.13522 -1.4308993 3.1137016 -10.490543 -8.22119 2.3642511 4.8595023 7.090493 -10.1955 -9.538232 -5.079674 11.926821 -9.990235 4.6170955 2.4215598 -0.13656922 6.6483984 -6.0900717 -0.8287846 -2.53533 7.207374 11.50114 4.0559587 5.868579 -4.5134 -1.3322425 9.084545 -14.534176 11.565464 5.468884 -4.1738367 8.187046 3.7971 -0.48659143 -12.726206 1.981488 8.892462 2.7364862 4.3242936 4.693701 14.249523 5.5408015 -10.044661 0.21305901 1.9972662 6.5602427 1.1773853 -11.002881 -8.565279 5.705883 -5.9452553 -0.9835799 -8.9367 -3.5203629 -8.841509 6.3163166 8.692064 -3.3337786 3.1081 7.643005 10.107331 -4.244382 -5.103456 3.2105756 -5.7397265 -7.1983614 -16.23451 0.56073296 10.515013 2.6924508 -6.1389194 -4.2447305 -0.47994155 8.516191 -1.6646336 1.9138682 -4.993389 -5.939864 -0.22292334 9.826079 -6.0782676 -2.28774 -3.638107 7.0908704 -7.3264046 0.7527676 8.504085 2.362124 -6.1171656 2.6198537 4.9738297 5.503982 8.884089 8.557494 5.6292915 -10.115291 5.7392855 0.09177728 9.904883 0.28805506 4.0077505 4.7988935 2.7857785 4.9341016 7.5250597 11.4730425 3.9384117 3.7269824 8.484133 -0.72749025 4.303516 6.7044234 0.54986984 -3.5188363 -10.1598835 -10.063357 2.1931057 2.161742 0.38864654 -4.049354 3.8016436 4.5357747 5.909715 -5.077604 -6.553717 -0.03711871 -2.4263225 -9.388895 -5.6223307 4.493805 -1.3285031 11.49402 -1.0056211 0.7421719 3.3043675 -5.1573787 5.51571 3.559095 5.2075863 -0.426095 -2.5429218 -12.088094 -7.0632463 2.04066 -4.578322 1.9619181 -7.6255617 -0.88196814 -3.5747063 6.251382 -5.603026 -5.9265056 3.3076353 1.3921695 -3.1435318 3.283794 0.44658998 10.827602 6.298047 -3.3633246 2.0658736 2.1872807 -8.602173 2.1689203 -6.4419823 1.0407403 -2.9110773 -3.7194567 3.1639166 -1.6062405 6.7159967 -4.7284284 -1.8422325 -4.1249566 -5.1134224 10.65467 9.506752 -1.3530169 -2.2886152 3.702649 -2.9167774 -8.536239 -14.42935 -2.8408897 -1.9401559 1.3606254 0.7369003 -6.823684 -15.799206 -1.0949775 11.865432 5.0902777 8.126471 -1.0575597 16.968794 1.9363588 -7.2448792 -17.054691 0.29700518 -3.2089534 2.977025 7.457838	24-methylenecycloartanol is a pentacyclic triterpenoid that is (9beta)-24-methylene-9,19-cyclolanostane which carries a hydroxy group at position 3beta. It is isolated from several plant species including Euphorbia, Epidendrum, Psychotria and Sideritis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a 3beta-hydroxy steroid. It derives from a hydride of a cycloartane.
91810392	-0.3212427 10.842007 -5.7921624 -6.646712 2.0897417 -5.2104163 -12.761264 7.5401144 -2.48706 3.9927533 8.839773 -9.548082 1.8396645 15.4165945 4.418619 -6.460059 4.706892 0.5342197 -14.880726 7.0915923 -7.8364944 -2.0696266 -2.7693288 -7.322811 -3.7859547 -1.6305325 -1.2193943 8.070511 -2.537369 -7.320968 0.63998854 3.7354498 4.863674 7.2726755 1.362249 6.520031 7.3640795 4.0503078 2.7238307 -3.7172472 -1.8106092 3.93185 0.4522443 -6.334418 -4.8570766 -3.7904284 11.921151 -7.7725267 1.8701242 3.3711348 9.220789 0.08749973 5.3329315 7.7073555 -0.8304174 -0.53262025 -2.4775138 -8.483054 -7.681777 -1.4625037 0.5740671 -2.445253 0.37511393 2.2970212 -4.007782 1.3482852 -1.2913563 1.8223919 -2.269312 6.013013 0.828591 1.6208216 -7.147894 -2.5994585 -5.4439573 1.4686097 -7.0360155 8.533023 11.661306 10.477996 2.1234071 -5.2533684 4.8722477 3.2936177 -3.2267838 -0.18763465 2.2813568 -1.9577739 11.009368 -6.9452715 -8.3326 -10.611171 0.3085554 -0.6549634 0.96749747 2.4613245 1.1437799 -0.33252248 -6.6811275 2.8405325 -2.9743276 -8.680275 -7.0973 -3.7480836 5.05994 0.9228927 1.7970448 -3.2449133 0.23704952 4.378736 -5.2591386 -2.3475919 -6.1854067 -5.8603063 8.601675 -7.1642265 4.670238 3.5895457 4.0637426 10.042268 7.154106 -4.681756 -9.169497 -2.1944828 12.745205 -8.078033 14.445923 6.4403944 0.0882869 3.9108484 8.947943 1.2476907 -14.832903 4.158946 14.788873 5.2141585 -2.29785 -8.192078 6.6688557 11.900083 -2.829161 -2.463439 -2.31169 8.345202 12.101576 -11.984169 -5.549753 5.2581673 -13.355667 1.3988856 12.918153 -6.20686 -17.974903 3.4727838 -3.8782241 -4.171086 5.628176 3.6249995 1.6528656 -13.081628 -0.31617546 -2.0053897 -10.010156 -2.5064852 7.0136914 -8.357388 15.0021515 4.061889 -0.86415285 -2.1577535 -1.5644597 -7.118094 12.973692 -2.748843 6.1240325 -5.7361164 5.1255693 -0.40981323 -2.2408152 2.9272957 10.25638 -1.8600188 -2.778312 -2.8916173 7.92039 -0.64527094 -10.770939 7.3581696 -1.7699842 -0.17183407 15.274634 -3.420287 -3.6002657 -5.155454 -5.585693 -5.9766583 -1.1976715 -4.43064 0.20257774 -1.5264626 5.578705 -11.452471 0.85029125 4.5018306 -2.6818466 6.5531774 -0.06565373 -4.0442357 12.813125 4.702642 -1.0415876 13.395911 7.0483327 10.021936 8.724262 6.1031985 -1.6975752 8.023732 -4.818543 -2.5462458 3.7628841 -18.786644 -11.204233 -4.5552087 -11.227796 0.88380086 12.718196 -9.182738 5.0113206 -7.010207 -0.8491493 14.111208 4.0187807 -7.478584 -1.9880552 3.1470435 -2.2662897 2.6778991 5.348791 0.0678231 3.1132169 -10.9229145 -10.278646 1.0130726 0.46387106 -3.4302793 9.390329 2.4387257 -7.207951 0.36419195 4.0258145 8.42567 11.200856 -2.01268 -7.6311593 1.6012329 6.409277 -7.4168878 2.2715607 -12.185884 -1.966306 -3.4474328 -9.829269 8.70378 -11.136591 -0.31066075 -5.2243915 1.7327529 -0.041463576 6.3326955 3.1586018 0.9287145 5.2033963 11.43544 16.715784 -10.419556 6.439483 4.9251714 -0.3887359 -0.5309685 -8.62841 -7.9813347 -3.8234692 11.123613 5.4290767 -4.8311944 3.9112065 -2.7066624 3.9647014 -3.7571626 2.7597358 0.43540254 9.254998 -6.174581 2.8073835 -8.5859375 2.2108145 5.792421 -1.8305016 4.0507517	GNF6702 is an aromatic amide obtained by formal condensation of the carboxy group of 2,4-dimethyl-1,3-oxazole-5-carboxylic acid with the aromatic amino group of 4-fluoro-3-[6-(pyridin-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline. A proteasome inhibitor known to be active against the three parasites that cause Chagas disease, leishmaniasis and sleeping sickness. It has a role as a proteasome inhibitor and an antileishmanial agent. It is a member of triazolopyrimidines, a member of pyridines, a member of monofluorobenzenes, a member of 1,3-oxazoles, a ring assembly and an aromatic amide.
3946339	1.8808209 8.49479 -8.9006195 -2.785937 0.81116843 -6.010682 -10.532082 5.136 -2.7523673 7.4481544 8.279188 -11.758427 1.8245581 13.09885 7.8344007 -4.064287 5.048585 -1.5307287 -14.1026325 3.9944236 -3.879766 -5.987359 -1.6321878 -3.3306012 2.7316687 1.088721 -3.2309728 9.190743 -1.8213254 -10.400866 -0.46841314 -0.8622382 4.1687922 6.9630985 0.16737643 6.6595545 0.52251667 4.460934 1.3507795 -1.3838617 -1.8295236 4.8038287 4.023838 -9.098499 -0.96448904 -1.5696267 8.88135 -6.148701 -1.4007107 5.541336 7.5010147 -3.3995385 5.095354 4.611924 -0.6265156 -1.1014122 -3.8049986 -9.010086 -4.8013763 -1.1391563 3.8346941 -2.35547 -1.564046 -1.9950348 -4.0585194 1.794345 0.41728967 5.579813 -3.8278224 2.9155436 3.0297995 0.9252387 -5.7262 -1.8689123 -2.343873 -2.179014 -5.4080334 5.5383034 11.119989 9.716321 4.305576 -4.6594872 1.6016707 2.9118114 -1.8595327 -1.9296709 2.0315247 -2.397749 7.5987067 -3.959157 -3.435477 -4.4442163 0.33147502 -0.4000002 1.4941254 3.2609842 2.6779237 -0.13811755 -7.6414847 -0.8372967 -5.2154093 -9.056666 -7.1868267 -0.3699748 6.065894 -0.37209678 2.8174596 -7.807468 2.5389423 1.2393484 -5.9622016 -1.0599167 -5.211647 -3.3120072 8.644188 -1.3925152 7.1800256 0.49380016 -0.118931726 7.4470553 3.967236 -3.9356148 -4.885153 -2.7715948 7.591264 -7.122222 7.3793077 4.1512136 -0.72599626 4.9970145 8.160675 2.4249587 -8.223186 0.51377153 5.960787 3.6040993 -1.4093156 -2.296881 2.4671185 9.066163 -2.4894962 -2.4152758 -2.5603929 1.670687 10.020356 -6.2494736 -2.7406747 2.2962365 -7.9480596 1.3146081 8.962657 -7.119282 -14.735431 1.5321208 -3.5873094 -1.0239208 5.549521 1.913589 -0.98156947 -7.821315 1.3558667 -1.9661392 -5.5061703 -2.696086 9.291123 -4.3661776 8.705957 6.286011 -4.8955 -3.6707666 -0.37087107 -1.5609908 7.828725 0.09528209 4.4245872 -3.771771 5.4918313 2.0194864 -2.5311859 1.4615146 8.056086 1.5610142 -5.7658863 -7.411744 3.9794233 0.5558584 -11.790978 5.7699513 -0.38915578 1.8561954 8.899043 -1.5681348 -2.1432319 -0.49821046 -7.4293146 -3.67797 2.3344111 -1.5332263 -0.038290437 -1.9518234 -1.1506107 -13.036979 -0.12822184 2.5023131 -0.036621295 3.4152057 1.8587677 -5.894374 8.279575 3.885243 -4.5052495 13.821019 3.8703144 2.9066153 5.046394 1.1217675 -2.0013995 7.7548456 -0.7587161 -5.8452506 3.2943802 -12.960452 -9.244328 -2.8910334 -7.979574 -0.82796574 9.338704 -5.8324337 4.752426 -6.2439265 5.4649506 15.94637 2.249283 -6.3737645 -2.355895 2.282892 -1.4485354 0.07292569 3.984503 -3.7543502 0.5655259 -5.699453 -4.8011703 3.5104733 -6.6746187 -5.7328253 7.393738 1.2616092 -5.0996556 1.8472145 1.1774534 7.9394784 5.841292 0.923239 -3.2167885 2.2642477 3.1676297 -1.5551317 1.4059496 -10.309184 -0.05257459 -2.1954157 -6.902302 5.718021 -8.437287 -0.31489062 -1.1130141 0.10318081 -2.3605762 7.014255 1.3903157 0.14352676 0.8724036 7.2715807 9.156874 -9.66846 6.1144295 8.753594 2.8052392 -0.48062834 -6.9776883 -8.625701 -2.13263 9.360176 5.3142734 -5.6529326 3.2010882 2.1298969 3.2142797 -1.421931 -0.21742094 2.5851521 6.4675283 -3.7502165 0.97671175 -5.940832 4.4336195 2.4867034 -3.0941505 5.2316303	New fuchsin(1+) is an iminium ion obtained by protonation of the imino group of new fuchsin free base. It is a conjugate acid of a new fuchsin free base.
16854	-1.8573244 2.7090614 -2.9917817 -2.8980374 2.09839 -3.845828 -5.101753 0.995281 -2.282622 -1.0228367 3.7021134 -3.3778608 0.35642415 -0.2652247 0.5067694 -0.8098029 1.1825458 -0.7920469 -7.270807 2.8707638 -3.6581461 -2.4495518 1.0296172 -3.5178075 1.2172012 0.096821055 -0.30798572 3.4289486 -0.29130125 -3.5237813 -1.5753763 -2.460318 3.968921 4.3414707 -0.5855259 4.061583 0.5340588 1.4687401 1.810862 0.6954343 -3.2254689 -0.1994391 0.36013758 -3.90298 -2.0611212 -1.8650362 3.5598183 -3.538577 -1.855084 2.8962753 3.2387924 1.1565598 4.0656037 2.2822542 1.0413462 1.957413 -2.0966065 -1.5224209 -3.9187498 -1.2364554 1.3467835 1.5680734 1.2717941 1.2306316 -2.3180125 2.673676 2.1990721 3.1782832 -1.882882 2.1346266 2.0802698 4.2371917 -2.1074367 -1.0891635 -2.279044 -0.41702285 -0.82499886 1.5060359 5.032754 5.415581 0.10898409 -3.0318806 -2.1349096 0.6799438 0.4048499 -1.5036964 -1.1054467 0.8654064 4.2023234 0.18394539 -1.3043035 -2.4811928 -1.0497996 3.4866605 0.033361137 1.7668763 -1.1620421 0.48244092 -4.8913064 0.690207 1.9078437 -1.2567241 -4.213903 -1.6203724 1.7050868 -0.74722815 -0.06792501 -1.7082193 0.33611515 1.7905504 -2.19947 -3.6143177 -2.1908321 -1.3498062 2.395629 -2.1623225 3.0992799 2.131793 -1.3307729 2.8060682 1.2470721 -4.2409945 -2.4737892 -1.0070446 2.8646803 -2.087646 3.6073813 2.5744326 0.13622665 0.4553383 3.039844 -1.1424538 -4.8236575 4.350776 3.6039612 1.4275455 -1.8993123 -1.9224669 2.9534647 2.3524084 1.0558436 -1.8184335 0.33621088 0.043489173 4.211981 -5.6654334 -2.6267715 3.2566004 -4.6803393 -0.49256596 4.1034884 -1.789107 -3.659966 0.44481358 1.0100379 -0.8870957 4.253732 -1.0187777 -1.5015917 -3.7185988 -0.9411422 -1.7258048 -3.3376682 -1.777122 2.4077954 -3.7241695 7.5848684 3.022171 -3.2767394 -2.303953 -2.6374092 -0.26813847 4.589399 -1.7289935 2.9997385 -3.4068635 2.2946784 -1.298359 -3.3021872 -0.8622061 3.5881917 0.15834735 -2.6662805 -0.714389 3.2974925 1.3526397 -4.7825933 1.6747233 -0.55464566 0.26760763 6.4977245 0.09677181 -0.20424035 -1.2972392 -4.024316 -1.256664 2.6344342 -1.3162596 -0.28326985 -1.7811947 0.7095254 -6.2615376 1.9612901 1.221678 -0.39212424 0.41307124 -0.50770724 -0.034016542 2.8308306 0.49848264 -2.7629535 5.179882 2.0500813 0.6422094 3.8607078 0.43786678 -2.8674793 -0.045413684 -1.5663425 0.23494099 3.449976 -4.761166 -4.569701 -0.73722684 -2.419537 0.98230106 2.6627436 -5.538767 0.31620443 -1.1076739 1.3770088 4.8251696 0.11309713 -0.7055088 -1.2673506 1.8819093 1.1960663 0.08522667 -0.5395858 1.6801718 0.8669986 -2.6363804 -1.0184183 1.7434294 -2.1653242 -1.7023371 3.8200839 0.49454245 -3.0812895 0.5838126 1.9160054 2.855626 1.7491944 -0.5666708 -3.6495452 -0.17452496 3.512332 -0.8269116 1.7559365 -3.7851417 0.09098551 -1.0981188 -1.3987613 2.6884878 -3.4392295 -0.8604067 -0.8142283 2.278548 1.5285683 1.3514678 0.63308394 -1.9586713 1.7879722 4.3512244 5.250643 -4.2919874 1.0752633 3.795373 -0.9815096 0.6585602 -5.8295135 -4.0786242 -1.4713746 2.9225135 1.4866264 0.3452164 2.2046185 -0.91642463 1.5136427 -2.9635572 2.36496 0.779333 1.5151829 -3.1220663 2.8284452 -0.95742637 1.879459 2.7753003 -0.056971595 1.9701756	Diuron-desdimethyl is a member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.
11954144	4.364384 5.1526046 -3.0913339 -0.62713635 -3.221815 -5.4223347 -5.8462524 -1.6555727 2.8730683 8.029218 6.433815 -5.351993 -2.6544425 11.546259 2.5967474 2.0439472 10.715188 -2.6050768 -9.301106 7.0000463 -6.3111877 -9.17281 -7.670333 0.66862065 -7.884894 2.08845 -0.39589995 12.615429 1.2077876 -5.2965183 0.4969969 2.333536 -0.51903564 5.844591 8.810264 0.21943554 -0.77838326 4.289631 -4.4674606 -0.37716597 -5.9513845 3.2208252 10.600122 -1.272124 -0.15736105 -3.2278192 2.9502387 -2.9738557 -2.7265174 4.955669 5.461816 -3.975287 5.343672 -1.9410846 2.5060363 6.868579 0.5935055 5.108457 -2.1823378 0.30145535 6.5727477 -5.2578874 -3.9100847 7.557826 -3.2946653 -2.2907834 2.515846 5.3643727 1.8938801 -3.6366665 -4.992242 1.7511779 -4.1887474 0.09389952 5.2283673 -6.388037 -1.340471 8.725173 4.4801087 3.604558 -1.9536504 -2.5139353 -0.6091626 6.608736 2.5854404 -6.9547644 5.3806086 -3.6603162 11.005545 -4.7313547 4.033977 -2.3299823 -2.626092 1.7069855 -3.0981498 5.085762 -0.40478855 0.50124156 -3.957005 -2.1875296 0.23424247 -9.078175 -8.067932 0.36612502 6.7466044 4.104241 -6.087066 -7.1908817 -5.9020715 7.51208 -9.479163 2.9551573 6.399557 -0.21512476 6.658784 -5.4335837 -1.3798323 -1.0755129 4.935054 5.6144114 3.0892806 2.2004976 -4.525215 -3.7056909 7.386312 -9.301271 8.159741 4.352003 -4.740011 8.474974 3.722612 2.1119678 -8.651694 1.5112649 8.381984 4.0112906 6.3653207 2.9275017 6.0155883 7.086998 -4.9526587 1.269951 0.73881054 4.685843 0.815208 -3.220551 -5.5996723 4.627881 -3.8633564 -0.047089856 -2.4161894 -2.882396 -5.3766093 1.9845061 3.5110133 -1.983476 6.5536685 3.441522 4.399122 -3.4632514 -4.9128656 2.0365345 -6.606149 -2.3275316 -10.118301 -2.8126905 8.425335 0.31137857 -5.576805 -3.3937767 -0.601388 2.6117158 2.8919635 1.0904919 -1.1769353 -3.6940093 -0.057383597 6.422462 -1.1038454 4.9892006 -2.4047387 6.624359 -7.81725 -1.6039987 5.237618 -0.20538355 -3.399806 0.7305448 3.2125719 2.3807874 7.9306316 5.389037 5.1201572 -6.0459194 2.2134025 1.3113372 6.6367307 -0.38357586 0.880872 3.317718 3.5395074 -0.6822196 4.4963083 5.80136 5.066107 6.5212636 2.4411888 -1.11028 1.8983872 5.9094157 -0.5676908 0.8200934 -3.5941787 -4.8318906 3.114688 2.674357 0.13728465 -3.142827 -3.1307564 0.3510543 4.8883314 -7.5427356 -3.364526 0.10990485 1.5373217 -7.252166 -1.7068038 0.29502288 1.0648658 3.6494572 -0.36549276 0.6372832 5.8050504 -2.0805078 1.1253191 3.660774 3.0256784 1.110383 -0.21841094 -8.197312 -6.0321116 -1.8460355 -4.7604713 3.7829158 -5.5963187 -2.4331083 0.97590023 5.2589025 -2.445752 -5.641914 2.4247081 1.1137935 -2.504204 3.2964797 -0.67584014 7.489062 5.4230866 -2.986874 1.6893232 1.7274101 -7.119665 1.991337 -4.4411206 0.49301898 -6.098529 -5.31446 1.6072011 -3.0017395 3.7576509 -0.7105771 -1.0960978 -0.3824189 -4.348067 5.735786 8.448455 -1.7423081 -1.974032 -1.9676272 -1.3693331 -7.0517383 -8.65582 -4.1492367 1.1976933 2.6365085 0.045547232 -6.702151 -11.031076 -1.507598 7.8284583 3.7437677 0.3085071 -2.3147912 11.690854 1.2785258 -2.4201193 -9.332674 3.3839583 -2.4455748 0.5674355 5.3505363	2alpha-fluoro-17beta-hydroxyandrost-4-en-3-one is an androstanoid that is androst-4-ene substituted by an alpha-fluoro group at position 2 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a fluorinated steroid and an androstanoid. It derives from a testosterone.
134692071	-0.97930217 21.708893 10.368241 -16.086906 0.09308803 -41.874435 -2.6952653 7.344014 7.647068 13.005101 12.698459 -20.299404 -12.689511 2.7976418 5.063186 -8.905571 7.7799773 -5.4775786 -54.53269 19.666164 -19.925371 -35.340076 -19.788727 -30.021553 -17.724003 16.922802 9.626721 24.68707 -7.4105983 -21.374794 8.035168 -15.816301 1.0487627 26.059607 38.300823 12.91548 -16.807606 39.130363 -2.0813816 12.412836 -21.684994 -6.144417 -0.7394186 -2.5305338 -21.874214 -0.44523376 -6.0936975 18.967964 -7.2016916 44.949406 25.99271 1.973856 26.388546 13.798579 31.282194 -8.7477255 -0.8612517 19.756393 -4.63946 -11.0787945 7.347881 -31.00308 7.3120174 33.34041 -2.7982802 -0.018157952 11.19457 2.9237504 4.4722977 -15.175002 0.91102767 5.7008486 -27.887524 13.935286 -4.7518983 -7.9787855 -29.94599 27.093113 2.6477895 9.054619 -29.722242 -16.274403 -7.067185 18.597876 15.249615 -8.798562 19.338114 10.425781 35.735878 -13.025806 3.1454644 8.422938 7.6189165 6.232457 -2.0487146 -2.9474611 16.121223 3.9260335 3.8371859 5.2924824 26.74959 4.966909 -31.700943 -5.55418 1.9264818 12.356519 -4.72332 7.0192056 7.069242 25.677608 -21.070917 14.815291 -9.625914 -6.269319 28.208002 -17.895985 -13.066387 18.371086 27.551487 29.273586 31.543276 13.192606 -29.794365 -6.3954306 21.740545 -54.22281 38.33486 35.238297 -19.026068 24.481564 18.292755 0.5152159 -32.3563 35.43434 47.718567 -0.8314577 12.333483 -1.6179639 53.492878 21.236832 -23.1819 0.0577289 7.257039 18.388771 54.21398 -42.993397 -20.788807 45.120422 -32.744385 4.3712606 15.116177 8.393026 -29.618351 13.184896 -4.7445025 13.8940115 40.273357 35.518784 56.877094 -10.029598 -47.317146 2.9550645 -24.815979 -13.895753 21.105972 -2.9363477 56.184467 26.022457 -27.861519 12.890736 18.184402 33.805878 13.091382 -4.4259567 -11.668111 0.08859767 51.217968 35.481544 -27.663334 -27.363167 -15.075905 4.284186 -26.918026 7.770301 15.564662 4.685425 -0.28100622 -10.497826 17.467957 14.658706 18.04436 30.277914 1.4044998 6.1307373 2.7488205 15.43322 9.47051 13.680041 14.23364 5.1119876 -8.861934 -1.7172232 15.327829 27.889465 12.715054 -14.483264 0.49435064 -0.82922894 1.2479744 13.176873 0.3253872 -5.993008 -3.122341 -19.892006 -5.180728 14.082478 -16.636847 -5.0053444 23.821447 -13.933247 -7.2746925 11.740476 -11.147938 25.648735 -39.871708 -10.210967 -24.801876 10.330418 -7.0594125 24.758919 0.6178557 7.8158627 -6.2325945 -6.939684 1.8620269 0.29487622 32.965214 0.7707707 -33.93274 -13.163927 -3.698202 -5.9025164 5.108003 -10.1715765 21.657333 8.029152 3.4370625 -15.49861 -13.218681 11.228151 18.920513 5.2664557 -10.901756 14.909247 11.913272 5.36858 12.9710455 -33.453495 -20.543121 -0.8518356 -6.9609118 -21.569029 2.2795193 -9.171036 12.707547 -6.9100194 15.104299 0.4348486 32.25877 -13.270427 -5.197725 -4.1933894 0.5519254 6.549222 28.247385 42.018345 -11.043403 -16.512133 22.754002 4.68712 -9.46303 -1.5777907 0.9333482 -0.06934637 32.969143 -7.3478107 -8.972872 -4.7975245 31.55587 13.768296 26.422419 -10.285546 42.816338 -7.2009974 10.5823555 -40.661396 1.7579412 -7.010905 22.803299 16.152063	Ganglioside GM2 (16:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is hexadecanoyl. A synthetic modification of the natural ganglioside GM2.
10006666	5.1760178 7.3000927 -2.0243921 -4.5626917 -2.4292698 -10.834961 -4.761769 3.21852 1.7507069 10.83301 8.286925 -9.50971 -3.0926504 9.125336 2.7064712 -2.3279805 10.3189125 -3.3413265 -14.859815 8.526622 -11.429141 -12.652542 -9.385456 -5.6674566 -9.192887 4.6339626 4.937647 16.55644 -4.3110833 -8.931005 -0.8421576 0.522891 -1.7603384 11.576868 12.5876875 2.231359 -2.889766 9.470283 -7.2222815 1.9808216 -7.620393 -0.44153744 10.940931 0.5929811 -7.5730977 -2.2439811 4.3246474 -0.9384008 -3.3701167 10.14263 6.7001195 -2.159777 9.000516 0.20465186 4.1064005 6.66998 -0.609751 6.9720373 -2.168526 -3.2943127 7.571207 -7.3776717 -1.1193243 11.516793 -6.257849 -3.4377813 4.2987485 6.954413 2.635891 -4.6300073 -3.8750744 4.141896 -7.815796 1.35712 3.228521 -7.671357 -6.9685545 10.744596 5.76303 6.9371257 -4.6074514 -4.580075 -3.212284 10.241816 2.979646 -8.156428 3.385758 -2.5546257 14.896887 -6.34757 4.8859854 -0.37559736 -3.9787166 4.3115516 -3.6529803 4.777068 2.30732 -0.03323698 -4.842781 -1.1181992 -0.29361403 -5.540289 -12.244282 1.472653 7.7822757 4.9355154 -10.033905 -7.002488 -5.217223 11.249666 -15.557367 2.0442288 5.487294 -1.6435729 8.590623 -7.0706854 -0.48437172 2.019503 5.041379 13.070646 7.566344 3.0373468 -8.021664 -4.555416 8.7100525 -13.361021 14.554555 5.4160705 -6.4528155 10.641467 7.990222 1.3769069 -9.508319 5.587443 10.87569 -0.17242916 8.236003 2.9192886 11.661689 9.330036 -7.876874 0.24227059 2.1887789 6.3178253 6.7308426 -5.2913074 -9.349028 9.24411 -7.6144843 0.3421032 1.2735238 -4.1229134 -6.3853283 1.5805316 2.3279164 -2.936146 10.573687 5.3275185 10.590725 -4.7312074 -11.620938 1.41055 -10.170248 -4.512386 -8.867806 -4.8053923 13.065088 4.257074 -10.387693 -3.4554317 -0.17057386 6.663007 2.6186192 2.0961733 -3.774759 -2.7345212 6.065286 14.115995 -5.702156 -1.0350964 -1.038917 7.4156637 -9.233626 2.545925 6.8188314 2.876364 -0.689959 -1.3986884 5.058319 5.624844 9.7350855 11.541335 5.5726404 -5.143593 1.233815 3.4478009 8.75946 3.368552 2.4042296 3.8021958 1.7983454 -2.9283643 9.091363 10.654276 5.4590197 4.9602566 3.343847 0.24190497 3.491573 8.874537 0.287045 -0.7660415 -5.9467344 -6.515748 2.3037374 4.574376 -0.68313867 -4.870131 -1.9835825 -2.0381768 2.0923345 -4.8145933 -5.939879 3.2301953 -2.5924344 -9.671243 -6.528596 3.8842623 -0.9002557 6.5809937 0.7356611 1.374197 1.2264779 0.040563226 1.6177766 4.219831 8.205421 0.9164906 -3.145919 -8.563336 -5.435116 -2.2711887 -5.063264 1.5630457 -3.8104074 -0.40271884 1.2404615 1.6464024 -4.0922976 -5.9831066 6.815503 2.9204779 -2.537915 4.009403 -1.9202397 6.478868 8.693141 -6.767516 -1.3923149 1.9530604 -4.1099415 -2.653298 -3.557957 1.6974177 -3.529984 -5.0610633 4.017935 -0.8783529 7.934664 -1.2682217 -2.3535547 -2.8456478 -1.7213832 8.151359 13.03056 0.7793362 -1.6764036 -4.578063 -0.10371048 -8.274937 -11.140241 -3.627463 0.92580616 2.2073643 6.90161 -10.580091 -9.698065 -1.8417339 14.7436905 4.4731793 6.9673753 -5.156746 16.680973 0.21158624 -4.643715 -15.065704 3.1106424 -2.0052047 6.4413896 7.0252304	7-oxotaurodeoxycholic acid is a bile acid taurine conjugate derived from 7-oxodeoxycholic acid. It is a bile acid taurine conjugate, a 3alpha-hydroxy steroid, a 7-oxo steroid, a 12alpha-hydroxy steroid and a monocarboxylic acid amide. It derives from a taurodeoxycholic acid. It is a conjugate acid of a 7-oxotaurodeoxycholate.
101788	4.251484 5.420053 -3.9012544 -1.2718301 -5.3369036 -6.541053 -4.8308873 -1.7424583 2.9366033 8.346362 6.453603 -5.2983074 -1.7988845 10.738844 2.518527 1.8813539 10.5386305 -2.8379092 -9.132024 6.609889 -5.281003 -9.505875 -9.133874 -0.19812131 -7.426674 1.4022859 0.19887275 13.546322 0.77470046 -5.022659 0.07639066 1.152389 -0.5120895 5.54872 9.293443 0.4640488 -1.6816878 4.0014887 -3.138432 0.36457318 -5.6103826 4.35551 10.075042 -1.3744482 -0.20186684 -3.2580807 2.6256826 -2.5472515 -3.476642 5.507876 5.948467 -5.082591 4.608179 -0.16841242 3.9698048 6.311071 -0.13006383 5.6641607 -2.151843 0.50108784 5.9001575 -4.1319475 -4.0103793 8.141606 -4.3593035 -1.3422382 3.0848808 4.866107 1.9348431 -3.6484668 -3.2987025 2.54769 -5.54216 -0.41228718 5.886952 -5.784432 -3.726042 8.536032 5.2137914 4.1490116 -3.4191496 -3.4910579 -1.3020909 7.2300067 2.6105366 -6.5542035 4.494393 -3.8026402 11.824031 -4.8379745 3.8849611 -1.4542105 -3.0115204 3.1567173 -3.8950994 5.4840126 0.43018886 -0.05103398 -4.0169525 -3.4782593 0.641745 -9.7206 -9.235653 -0.82290584 6.375845 3.1972554 -6.9915676 -8.699644 -5.280325 8.340342 -8.932255 2.362418 4.166228 -0.091134384 7.558313 -5.8801613 -1.0104736 -0.29703054 5.3543005 6.541611 1.8399429 2.7489474 -3.8332732 -3.8339715 8.023293 -10.096887 9.14885 4.9137144 -4.4720607 9.564922 3.9299572 2.7757456 -10.356392 2.5221756 9.1717 3.8744256 5.709873 3.5922568 8.823101 8.695379 -5.542076 0.19401246 -0.3387413 5.6262736 0.74283004 -5.0433745 -6.0432215 4.7333784 -4.0857754 -0.051039487 -3.6691325 -1.6434135 -6.959693 1.3326039 4.7381845 -1.963311 6.670344 3.5039847 5.6110063 -3.9795938 -6.7585754 2.526482 -7.465078 -3.2103658 -10.181335 -3.096036 8.095925 1.7722015 -7.1064525 -2.778641 -0.20497756 3.341073 2.6056266 1.9248586 -1.9697134 -3.5775428 0.7105908 8.983836 -1.5904738 3.9802084 -1.9787276 6.1215243 -8.836046 -0.68538237 4.504847 -0.43457443 -3.9394908 1.0880197 1.6118013 1.8991488 8.3925 5.5719576 6.745307 -6.059738 1.5969297 2.251304 7.702678 0.03973104 1.1755166 2.1051314 2.8968496 -0.89555967 5.390151 6.5390987 4.9925966 6.157824 3.3192303 -0.67906755 2.084005 6.3209157 -0.10630699 0.15419242 -3.5844855 -4.7954974 3.8081036 2.874119 0.013171509 -4.642713 -1.6820976 1.641179 4.846821 -4.965131 -3.8831933 1.6439284 -0.25153857 -6.215728 -0.7111726 1.3231483 0.22218859 3.138788 0.30923623 -0.22220486 4.4771376 -2.758072 1.7362143 4.3230896 3.1440794 -0.14251043 -1.0925845 -8.155161 -5.0300508 -1.0810419 -4.375203 3.0616527 -5.9560084 -3.0164435 1.1890419 5.041421 -1.8931037 -4.3752775 3.1332479 0.7911737 -2.8829784 2.15519 -0.75977653 6.6764545 4.8817053 -2.7614014 2.2870083 1.8273202 -7.2072086 0.8284812 -4.8594494 0.6101116 -6.8871064 -4.1556244 1.5051502 -1.4392914 4.6284566 -1.4197057 -1.7698495 -0.12073714 -3.1063426 7.4157414 7.0556483 -2.1943297 -2.0569005 -2.15447 -1.9703797 -6.7463803 -9.604478 -3.8117752 0.60533786 1.1618524 0.05284732 -7.6730576 -9.497526 -0.9462124 8.01307 2.9576159 1.4254209 -2.7976835 11.273413 1.3356518 -2.834324 -9.8675585 3.3106172 -2.7598004 0.8296023 4.9710083	11beta-hydroxyprogesterone is a 11beta-hydroxy steroid that is progesterone substituted by a beta-hydroxy group at position 11. It has a role as a human metabolite and a mouse metabolite. It derives from a progesterone.
5460870	-0.5055289 1.5436993 -0.29282773 -2.7313144 -0.24550185 -4.68687 -0.77180505 2.230643 -1.6612995 1.653308 2.2881894 -4.7057147 -0.35280982 -2.4118042 -1.7621858 -2.5109644 -1.1271434 -0.43215236 -3.6494036 0.95979404 -3.2072492 -2.7967958 -2.3703265 -3.380239 -0.27730113 1.9963009 1.2993168 1.363303 -1.2535346 -3.231496 -0.5522341 -2.6397672 0.48135906 3.7303674 1.8525981 1.4331982 -1.5874977 2.1277936 1.6721575 3.8049798 -2.1879125 -1.6293201 -0.7777899 -0.85218793 -4.478885 0.9824889 -0.6029732 1.8243263 -1.959693 3.0193312 2.3609164 0.5000919 1.0067853 2.0853112 1.4463701 -0.15599889 1.1099799 -0.697312 -0.81103444 -1.1279136 0.40107062 -2.0079029 1.8575938 2.0148187 -2.9040668 2.0469718 2.0568337 0.5695397 0.65205353 0.7785574 1.280756 2.3887618 -2.8178236 -0.5435256 -1.791369 -0.786063 -1.8655151 0.22486493 0.28585836 3.8211484 -2.3504086 -2.4749708 -1.636333 2.7438445 2.1267688 -1.980323 0.610135 2.56679 0.8488155 1.4830887 -0.80626076 1.3296986 -0.52794456 1.4984379 -1.8866649 0.72330874 0.13698485 -0.8419473 -1.7889302 -0.19460529 1.316636 0.7689378 -2.422813 -1.7930906 -0.6617024 -0.74587995 -0.34092665 -0.36924207 -0.47632945 1.5688967 -1.0380591 -1.2570531 -2.2259774 0.58079356 1.473383 -0.8961916 1.796685 1.3137188 1.7677406 2.3706472 1.6429878 0.23868766 -2.6252823 -0.6748328 -0.33337033 -2.233696 3.6963568 4.0310545 -0.20258614 -0.21806736 3.875047 0.21405908 -2.5497952 1.9454029 1.9459604 -0.28949422 -0.19245863 0.3684868 6.2524686 -0.23033358 -0.8701192 -0.98442566 1.4115161 3.4623423 4.1994443 -3.6939645 -0.97064793 2.9420338 -2.4703732 1.0124228 0.45669273 0.80696464 -3.5557766 -0.116135195 0.9636962 0.28272313 4.02515 2.3931985 3.09808 -0.5358676 -4.116785 0.59782064 -0.27279884 -2.8915763 0.7713631 -3.4595053 4.416532 1.7517879 -3.1711452 1.2498295 -0.7043363 2.3494718 1.1350889 -0.562349 0.55344796 -1.6567347 4.977734 2.7601764 -2.8176975 -5.1636286 2.7824614 -0.7079189 -3.005787 0.6507957 2.457547 0.9829096 -2.279466 0.021667406 2.2589343 2.6416047 4.2015457 4.5160856 0.33401966 -2.01239 -3.3402052 1.1604335 1.1623169 1.9422061 1.6590787 0.1084178 -3.6858726 -0.20545109 0.32469374 2.080587 -0.72974795 -1.13993 1.9057885 1.0074099 1.7243118 2.4664187 0.21276782 0.663698 -0.33143708 -1.3139064 2.2072573 0.15917864 -2.9100783 -0.9029825 2.9424798 0.09585418 0.19905242 2.2556248 -2.3456259 1.682199 -5.0071235 0.46390042 -2.1607473 0.14644994 -3.471154 3.121883 -0.5729344 1.7714942 -3.5899172 -1.4015948 1.8015641 1.1766137 3.281638 -0.5964899 -0.112040564 -0.015196765 1.0618986 1.3044764 -1.068664 -0.13060875 0.04226576 -2.947842 -0.6452017 0.70015013 -2.547763 1.5264972 3.6066709 0.40540278 -1.494328 2.4889016 -0.30317152 1.413773 2.6092353 -3.532794 1.1437619 -1.1146938 0.5705132 -2.9719338 0.63870466 -0.45901108 1.5684681 1.0843031 2.510401 0.81737715 3.7976274 -1.4344656 -2.321486 0.7651355 1.9579412 2.0538363 2.5684948 0.43173504 -0.5617817 -0.3118227 -1.3849901 -1.6828523 -2.020881 -0.31270215 -0.37030828 -1.1595303 2.7967067 -0.7719044 -0.33550456 0.46202332 2.0344892 -0.8016125 4.8972445 -0.67179525 1.542364 -1.5997365 -0.54918814 -3.3947048 0.978568 0.09812954 2.7848656 2.540789	L-glutaminium is an optically active form of glutaminium having L-configuration. It is a conjugate acid of a L-glutamine. It is an enantiomer of a D-glutaminium.
443249	-0.993803 4.273934 -0.6649023 -0.753513 -0.16054213 -8.125135 1.6730561 3.3869743 0.8134038 1.9030814 4.3320975 -4.5807 -1.8186743 2.0556583 0.94426817 -2.25687 -0.5094646 -0.85591865 -8.477208 5.502935 -5.96827 -4.734563 -3.3910487 -2.8849163 -3.0587833 0.42242962 0.31720167 2.7997308 -3.4400067 -1.8582243 -1.8646036 -0.33311588 0.7625542 4.576524 2.9788008 3.9415371 -0.79394364 4.4991584 -1.0843903 0.80740666 -2.9515302 1.2251906 -0.5449844 -0.028096221 -5.6453238 1.1536863 2.807566 -0.59714687 -2.4057312 3.390576 3.415342 1.7920845 2.3644314 2.6528034 2.8112907 1.412871 -1.515646 1.6401415 -2.3908184 -3.4755607 1.44034 -2.7423615 3.0981767 3.990242 -3.8931437 2.1713805 1.5711297 0.7583356 2.372958 0.85372865 1.9510748 2.068459 -3.718986 1.1829038 -1.1259614 -2.0153594 -4.5258126 3.6703384 1.4517471 4.254243 -0.7378819 -3.3238118 -1.5818883 1.3513794 0.040054902 -2.5685256 -0.3926047 3.3859506 4.448005 0.36895254 -0.95006466 -1.4499764 -0.7367977 1.838347 -0.9691402 1.5418596 5.1977468 -2.6521919 -0.4111665 1.153706 1.084155 2.1896963 -5.0908446 -1.1512731 -1.104509 -1.7128474 -2.354036 0.043695778 1.5689955 2.5400438 -6.029606 -1.88649 -0.40839085 -0.54079616 1.8911977 -0.10840998 0.28060782 1.0719376 -0.038044706 4.4657683 3.73331 1.1725966 -7.531197 -2.6914659 1.4983429 -2.5098484 6.280327 3.3673027 -1.9110674 2.1818082 3.260676 0.86846924 -3.133346 4.2286997 5.103011 -0.7368682 4.334861 -0.91089886 6.8050413 1.6395172 -2.411304 0.2843298 0.08465752 2.0390763 8.406536 -4.827926 -3.2613468 5.696472 -2.0418055 1.2347277 4.4199114 -1.6224513 -2.9594672 -1.1197584 0.05567807 3.4627326 6.066269 2.792866 4.8735027 -0.9121234 -3.1882772 0.55916345 -4.986098 -0.09968789 0.7170221 -3.4914486 7.7086787 0.8743341 -3.97481 -0.7596232 3.105105 3.7002969 3.8277407 -0.9049334 -1.1801676 0.060515825 8.705469 4.592175 -1.0161115 -2.6552398 -0.44582233 1.1164434 -4.1570277 0.84413546 3.2591593 2.8718204 1.0635718 -0.66113985 2.5347106 0.226363 4.1859674 5.4983773 4.2652125 -0.6679989 -1.0573572 1.0067068 4.4822183 0.9747596 -2.088137 -1.8818139 -5.0943713 -3.1360164 5.241493 4.530784 1.9916729 1.6426008 0.09410949 1.3059356 3.091337 5.1301017 -0.13361879 0.12588002 -1.7560481 -0.12770541 1.7862031 0.461594 -2.2649627 0.28858024 3.4936032 -0.848561 -3.6796389 0.15075079 -3.028406 3.9721527 -2.9831953 -3.7051096 -2.439816 3.7017293 -1.3110472 1.5702053 0.30191633 4.5147557 -2.2310343 1.4013836 -0.7327117 -1.0298884 3.707562 -0.9396314 -4.1804113 -1.8238174 0.186064 0.13642329 -0.7946629 -0.4683642 2.1944911 -0.81739223 0.009573363 -2.3090856 -1.3047041 -0.89778084 2.4343204 2.181161 -0.052063406 1.7531965 -1.7315797 0.10864578 1.0439186 -3.9540992 -0.09704121 1.326169 0.28541946 -2.9583845 1.419599 0.56637466 1.7818935 -2.4602478 3.2470212 -0.27772218 1.1155367 -1.5760869 0.13243067 0.70969206 1.3328792 0.5581597 6.341116 3.4956827 -1.0551964 -4.6419234 1.1926583 -0.9357263 -0.9040514 -2.348002 -1.7543076 1.417285 5.7515836 -4.3182774 2.4575016 -0.2018371 3.9653225 0.44761485 5.376461 -5.078122 4.2696195 -3.6379907 -1.145916 -3.1999576 -2.6782744 0.91395 5.782129 2.8144743	(2R)-O-phospho-3-sulfolactic acid is a carboxyalkyl phosphate and a carboxyalkanesulfonic acid. It derives from a rac-lactic acid. It is a conjugate acid of a (2R)-2-O-phosphonato-3-sulfonatolactate(4-).
11160025	4.0519037 2.2999568 -2.3632288 -2.494098 -3.139831 -1.3087721 -3.9693313 -0.66946006 0.37085548 6.4824395 3.0262446 -1.3613641 -0.44583768 7.569855 2.084884 1.2610312 7.3936086 -2.4158041 -2.6575503 3.923427 -3.5258417 -6.0679746 -7.6192594 -0.83566344 -4.4151936 0.09872438 0.28604507 8.729722 0.3557072 -3.027136 0.6272235 1.4754303 -1.7300237 1.9062744 6.0608835 -0.8237825 -0.76324934 3.3687427 -2.834008 -0.11826819 -2.9062223 2.8256938 8.432146 0.26459715 1.176604 -2.5171573 1.656581 -2.8130686 -1.8992051 2.8930156 4.32345 -3.705423 3.6069853 -0.9343375 2.4877832 4.6993113 -0.020643365 4.481556 -1.0183942 0.6939157 4.2059875 -2.4443731 -2.3628893 6.8745475 -2.2547057 0.21909219 0.30159366 1.0572715 1.5355217 -0.7544388 -1.5237325 2.2938247 -3.8494608 -1.3669851 2.6993144 -3.6206474 -2.4206579 4.7991133 3.5122786 2.4941807 -4.0571465 -0.41176635 0.4238193 5.006409 2.7670763 -4.342985 2.9222226 -4.0801454 8.570911 -2.6288457 1.1608765 0.5430144 -1.8883092 3.1397214 -2.6282256 2.8704898 -1.1402026 -0.57996273 -2.344016 -1.0945079 1.9691101 -6.8943186 -5.2306237 -0.46541935 2.7748122 1.9351258 -5.5610876 -5.611036 -2.6730728 5.1023355 -4.293937 1.3464844 1.201639 1.2684306 2.925141 -4.5421896 0.07066988 -0.7454886 3.99697 4.2295628 0.80232906 2.1839287 -0.28290164 -1.0686489 4.9022818 -6.9967947 5.467283 2.0259502 -2.4885118 5.6304736 3.0721073 1.5449454 -8.252051 3.077689 6.1231875 1.9968393 1.999518 2.42754 6.323086 4.9892898 -3.8649178 -0.21228161 -0.40187177 4.0523953 -0.25837126 -5.1467457 -2.6271782 2.9717104 -4.165869 1.0845451 -3.9688947 -1.266452 -3.6593308 2.3774593 3.5185695 -2.65534 2.6899483 3.8548646 3.5511398 -2.5821686 -3.8378541 1.2313442 -3.9897385 -2.81257 -6.295659 -1.2568313 2.8418846 1.5952427 -3.4086432 -1.0610462 -0.3394096 1.6127859 0.52236646 1.9950143 -1.4436115 -2.2093585 -0.73666984 4.9902635 -0.25632256 1.9557388 0.16404992 3.920319 -3.0217586 -1.0632966 3.644154 -1.3634567 -4.787463 1.4752107 0.57620245 1.6015439 5.1737447 3.7912667 3.3383875 -3.328787 0.7218549 0.036867857 3.764315 -0.27211228 1.4147332 2.5167983 2.1478732 -1.2141031 3.7300267 4.4699473 1.0729923 2.5268934 2.0474963 -0.57551646 1.0138103 4.1982183 0.066789195 0.059077233 -2.5118911 -2.5586848 2.0196793 1.7445363 0.26752385 -3.3248775 -0.8334016 0.46733457 3.431249 -0.37911737 -1.9677249 0.39427096 -1.4635327 -3.1738822 -1.2066835 1.6650633 -0.3538679 2.880905 -0.962638 -0.91297686 3.9092803 -4.0522804 2.442943 2.9131358 0.9637194 0.08441503 -0.117816985 -5.363802 -2.1098745 -0.19118494 -1.8958914 0.2715061 -4.242722 -1.0495601 0.64150333 3.062855 -1.1796255 -3.4980955 0.86309516 1.6848068 -0.09215743 1.0985785 0.37988186 3.7085085 4.255112 -2.9744148 2.0300045 0.26818728 -5.572088 1.063479 -4.5690684 -2.2330136 -5.740111 -2.164083 0.88848245 -0.87555665 3.251655 -0.48537347 -2.4824135 -0.089806646 -1.7161545 4.3594995 2.3182764 -4.533205 -1.6376333 -0.92197263 -2.1349833 -4.1244683 -7.7876554 -1.3609717 -1.153077 1.1983206 -0.8090342 -5.980972 -5.87031 -0.8633443 4.4355626 2.2210653 1.4770368 -1.5183634 6.614248 1.9363372 -2.8632827 -7.2569103 1.6681465 -1.3875973 -0.75050133 3.8319771	(-)-4-epi-eremophilene is a member of the class of octahydronahthalenes that is (-)-eremophilene in which the carbon bearing the methyl group at position 4 (i.e. the methyl group furthest from the isopropenyl group) has R configuration instead of S. It is a carbobicyclic compound, a sesquiterpene and a member of octahydronaphthalenes.
45266920	-1.6417273 4.646047 -3.563886 -2.8546042 -1.6600765 -8.099929 -6.193994 0.8830896 -2.5379994 2.0043557 4.544293 -4.5888486 -0.42310277 1.707594 -1.0034804 -1.7192276 1.7386671 -0.50434357 -7.4507093 6.482062 -6.226118 -4.6235166 -4.134235 -5.649146 -1.0261543 -0.5454341 0.9869727 5.7872386 -1.6270465 -6.7537313 -1.779622 -4.8198256 2.738968 5.669016 2.9375987 4.238162 1.6033928 1.3504755 -0.4166547 4.236279 -5.816929 2.7142313 4.7900457 -0.22627899 -4.9766326 -2.5851738 5.9787407 -3.4744527 -4.3916717 1.2848135 9.043599 0.8911662 2.9232523 2.2366385 0.55666065 0.38742307 -0.6332766 -1.7563524 -3.927895 -0.7276111 0.7130954 -1.5815016 0.5296847 3.5542567 -3.8294022 4.6682367 2.0776865 2.591274 -2.5271094 2.937882 -0.046021074 6.3077326 -4.5967107 -2.9314656 -2.91275 -2.2643895 -4.7133775 4.3320518 4.8010197 8.326657 -2.5528526 -5.651027 0.08394177 3.7196364 0.31549004 -3.7577062 3.0178466 1.2220567 9.348374 -1.9591553 -2.7420619 -3.8712156 -1.9571365 6.0563416 -4.295063 4.1030416 0.13745977 -0.40999803 -7.368028 -0.040362746 2.6578507 -3.44091 -6.8899927 -2.6365283 4.319028 -2.2626302 -1.4282978 -3.8832963 -3.245325 4.4606996 -1.3809652 -5.1768346 -4.8885665 -1.5383552 6.6591344 -3.4078493 4.462884 1.9032692 2.7087755 4.2275457 0.118815005 -3.8387716 -6.186424 -1.9199706 6.271666 -5.5690517 8.069897 5.763949 0.83485925 2.165855 7.4695005 2.0703847 -10.055299 6.458954 8.56164 1.0452567 0.63571167 -2.2884078 5.4564676 3.4869094 -0.2592595 -1.4364038 0.20156276 3.800261 10.308285 -4.866088 -2.5607486 7.0199533 -3.4739742 -0.6723192 5.971541 -3.7440455 -8.612043 1.2814946 1.1099229 -1.3552182 6.7011952 0.45891052 0.9212935 -6.2754407 -5.625101 -0.96254367 -8.352964 -1.8878007 0.40398037 -8.362242 14.691873 3.9956238 -5.214263 -2.9539208 -3.2935004 -1.3875287 8.605436 0.57589513 1.8224105 -4.8322268 5.4118457 4.5340033 -4.502328 -0.86838067 6.090658 1.0160856 -4.7690015 -1.935518 2.834885 -1.5853615 -5.4835353 3.6084783 -0.026147366 1.4087368 9.775037 0.8583466 2.5054297 -3.3209867 -5.6787434 0.5883939 4.446241 0.52187115 -0.39487845 -0.70864606 -1.2958571 -9.512559 2.7082543 5.294268 2.0520754 1.2105117 4.0897813 -2.9759192 4.7809205 3.4162188 2.2227488 2.3435187 1.9976981 3.4747128 4.3030634 2.9573345 -5.5758834 -0.037649356 -0.5240179 -0.52825946 4.8373833 -5.642692 -4.814338 -1.1620375 -9.155189 -1.45088 2.9002979 -3.1742659 -4.038589 0.3979418 2.2207663 6.224284 0.38239926 -1.071743 -0.26225913 1.0432523 0.23089911 -0.8054534 0.6704382 -0.28360546 0.0605653 -5.92903 -3.3517334 -0.18204957 -1.0468851 -4.036548 3.4734979 1.4338514 -5.144185 -0.39609015 5.4169064 6.696219 1.0866742 -0.573827 -4.986477 3.157703 5.3117213 -4.095603 2.555006 -3.633814 -2.0576282 -2.6828928 -5.0122423 -0.33240795 -5.3642597 -3.216062 -0.68710417 3.8902085 4.7308683 2.5523438 1.0119882 -1.8324009 2.0873897 8.635222 8.544612 -4.934492 1.7973781 1.1114799 -4.433153 -3.5766442 -7.9489055 -5.5439506 -4.053666 4.8099155 4.032372 -3.1040392 1.2839075 1.3920939 3.2258112 -1.2948779 5.3496194 -0.99596447 6.288569 -2.9570458 2.0409758 -7.459482 1.8045286 1.9498208 0.5061604 5.4015064	Loracarbef anion is the conjugate base of loracarbef. It has a role as an allergen. It is a conjugate base of a loracarbef.
656671	-1.2447565 -0.17942625 0.17051007 0.54643583 -1.3131868 -2.2210646 0.55520934 1.2047814 -0.8317733 1.8605819 4.0474277 -1.7560372 -0.39221954 0.81912595 1.9550177 -3.0157259 -1.5299354 -0.8412664 -4.6356006 1.9181633 -4.8269386 -0.9021189 -0.75856996 -1.377152 -1.2378341 0.5123608 -1.1226975 0.24605922 -2.2008088 -1.6099778 -3.0284548 -1.3758221 0.66239536 3.105261 1.2782938 0.7513778 -1.2768387 1.2410288 1.010951 0.83460397 -0.9287475 -2.1267118 -0.639901 1.7094212 -1.8931082 1.1788697 2.6497376 -1.4139495 -3.5443935 0.349254 2.6399424 0.69872093 2.770592 2.3731737 0.86023295 2.2702937 -1.4278218 -0.13822183 -1.8506801 -1.0475092 1.4074159 0.43863666 0.043073595 -1.632634 -2.4423916 1.7492476 1.0430412 0.8168128 0.29088885 -0.6704312 1.2398535 0.03975091 -2.025342 -0.7938038 -2.3573322 -1.7936621 -2.3298028 0.60666174 2.5072217 1.97712 0.5296978 -2.0620806 -1.5885985 1.3847635 -0.11336105 -1.2124251 -1.8455194 2.732774 1.0991223 1.730607 -0.32564172 -0.9067735 -2.850781 0.66622466 -1.6153941 1.0247393 4.799376 -1.994349 -0.44586158 1.0628496 -0.20450208 0.16355036 -1.4390479 0.9539542 -0.4907325 -1.1655828 -0.22532299 -0.4867556 1.4294564 1.1102402 -4.868349 1.3203237 1.0386577 -1.1875545 -0.2304143 2.2564094 0.19319832 -1.9490118 -0.22269541 2.4041448 3.158083 -1.7975132 -2.939225 -3.0604715 0.16185495 -0.83718693 2.8967066 -0.065312274 0.43256316 0.7164494 0.97419834 -1.9497269 0.2083687 0.50835824 -0.014092793 -0.5096699 3.7708554 -2.657602 1.046767 -0.051237047 -1.6770682 0.43606198 1.7005012 1.4591415 4.6790075 1.1201943 -2.07428 2.6770961 1.0103495 -1.5111839 1.4743379 -2.0284307 -0.52115965 -2.146488 -0.40625507 0.36988574 1.4097217 -1.3291943 -0.34112677 0.8575045 0.38390315 1.081734 -1.9934322 1.86068 1.3920667 -3.0462832 2.0280082 0.7695326 -1.8921654 0.33387458 1.6583322 0.23373905 1.2036247 -0.56196666 2.005652 0.10756153 3.3255448 1.8984016 1.5213361 -1.0105418 -0.047003716 2.800748 -1.3109546 -0.73188096 -0.17515236 1.2220949 -1.9621977 1.097963 2.6666634 0.45112753 3.559044 3.9924731 1.6995882 0.6380148 -2.255989 -0.65735215 2.4455912 0.35067612 -0.025811404 -1.1425191 -2.126162 -3.1822052 3.5541246 3.734414 -0.19912237 0.30678087 -0.6753136 -0.07503565 1.8888402 2.947714 -2.966299 2.2241795 -0.22643933 1.3772349 3.0497756 -0.6619328 -0.4276967 0.690083 -0.49832892 0.7268876 0.07767771 -2.2345011 -1.5983032 1.3157974 -2.1456935 -3.1290722 1.3315969 -0.91422886 0.61067533 0.36686867 -0.11069963 4.288615 -0.05410854 1.6472541 0.81800425 -0.42239386 0.78297365 0.2572195 -0.4119484 -0.32267684 2.0154698 -2.8668587 -2.0888145 -0.57479143 -0.5817938 0.7905991 3.1889338 -0.16586475 -2.1232138 0.103362754 -0.284526 2.0235574 2.4215236 2.1383355 -2.1176937 0.40898076 0.5834422 -2.656614 1.1775737 -0.69710773 1.0308976 -0.53275687 1.402168 1.0199562 -0.020959921 -1.8297179 0.58551127 1.7232271 1.8488503 2.1987057 0.6809983 0.23281333 2.5443313 4.696282 3.2833116 -0.4569471 2.910563 0.35206217 1.3390186 -1.686091 -1.2258573 -2.4455385 -3.5598729 1.1665298 5.872848 -2.2536178 1.1327591 0.005385518 2.0704355 1.4662652 5.9202228 -1.7309202 2.173343 -1.9202985 0.27473125 -0.6417504 -1.2739449 1.8622704 3.3968298 -0.9453603	Sodium disulfite is an inorganic sodium salt composed of sodium and disulfite ions in a 2:1 ratio. It has a role as a food antioxidant. It contains a disulfite.
135957087	-1.4006573 4.4212546 -1.0021008 -4.1365986 -1.6053395 -6.191199 -4.886268 5.124593 -1.1971638 4.270166 6.1668963 -9.087166 1.5573741 4.59778 1.9467708 -2.9085639 -1.5032623 0.4847231 -9.927066 1.4998877 -7.254587 -3.1135035 -7.2985206 -6.7706103 -3.3229284 0.378961 -0.037243664 6.1642356 -1.6818767 -6.62461 -0.3689326 -2.4152887 1.6497598 2.4169974 5.684255 2.1427886 1.5718518 3.243765 3.3136194 1.1576052 -1.1554742 -3.620188 -1.3105643 -2.188826 -5.4231873 1.2482775 3.6107793 -0.5964149 -0.8219908 2.9374554 7.6279244 -2.1366413 4.2152815 5.423322 3.0487173 -2.8231237 -0.044622388 -5.3351336 -4.153483 -3.3096478 0.0051894486 -2.7724857 2.598271 3.9202323 -4.9705915 2.7667725 0.9290876 -1.1634151 1.510951 2.0673091 1.3172276 2.2568805 -5.940393 -1.8165841 -4.2738914 1.007901 -4.839745 2.7066894 2.9947064 4.7934866 -2.7376757 -2.7576735 1.001739 5.791037 0.20997417 -1.8146906 4.486021 1.154845 3.1351871 -1.4248011 -2.400358 -0.5685669 1.2908318 -1.0081308 -2.7548778 2.4289799 1.2389029 -1.4037715 -2.1882944 -1.054606 -0.30101505 -0.1480811 -5.142035 -1.7738532 1.2221586 -1.5148169 3.39134 -1.5311437 -0.7878643 5.210111 -2.6012464 -2.0440886 -5.4239254 -1.5417618 4.986926 -3.4002225 2.3390698 1.8188963 6.868704 6.4450502 5.11932 -0.8640236 -5.222551 0.47650144 2.8143296 -5.7781916 9.727052 7.511425 1.4704335 3.6752467 7.0503473 -0.615365 -8.708314 4.527311 7.7746644 0.57910985 0.4807617 -2.514049 11.702258 6.085103 -2.02302 -1.1497531 2.6282597 8.484345 8.506354 -8.525081 -1.5678672 5.8751736 -7.763997 1.7405545 2.2506468 1.1141934 -11.921096 0.58922637 1.3050781 -1.5759507 7.1208014 5.195779 5.5050516 -4.075174 -4.2529697 1.8320009 -5.2425823 -5.4408073 2.157186 -9.171458 7.7583356 3.7343786 -3.8040113 1.8372922 -0.50445735 1.7061821 3.808485 -2.2560055 2.2903075 -2.998189 4.415119 2.1080198 -1.4644209 -4.711164 5.7147326 -0.6166474 -2.302771 -1.8757223 6.5162787 -1.8305931 -5.6221166 2.9375384 -0.024619263 0.38710716 10.176145 6.226918 -0.32395387 -2.8705902 -4.8723593 0.7336114 0.25005412 -2.021226 1.2098553 -0.29880312 1.1229382 -4.0161886 3.2667792 3.6304042 -0.68951803 1.8378402 3.6250799 -4.5894685 5.2643256 4.0014777 -1.1179966 4.4871397 2.7183366 2.0761771 5.0732894 3.3615086 -0.32526585 2.9059427 0.3153093 0.2298164 2.1160975 -5.0647736 -4.0030875 -0.86148334 -9.464719 0.3424834 0.3757228 -3.6356795 -0.3683067 -0.20785043 -2.2774794 5.4220247 -2.2831764 -3.1201134 3.172641 -0.21185449 2.5175028 -0.50348383 0.958606 -0.77509177 2.7629218 -4.3666563 -4.1804366 -1.7526033 1.6989155 -1.6266901 1.5883304 1.0748025 -5.278401 2.456153 5.6917086 3.3999372 4.2411103 2.20032 -2.6614227 0.8199309 2.415027 -9.433738 0.83507276 -3.3286278 -0.62682563 -4.0257816 -2.8741179 1.4384913 -2.611832 2.8859346 1.4485905 2.5328324 4.310149 0.4619889 -2.0128746 0.64999086 2.1112437 6.236949 7.975177 -3.4501383 3.682868 1.2554063 -1.5700593 -2.8493838 -4.122935 -1.0293548 -4.938424 -0.16956702 5.683636 -3.5162964 -0.92722064 0.084608585 3.2416897 -0.56418765 6.8318644 2.200961 4.3730884 -4.3982835 0.1558695 -4.5083246 -0.3560719 2.065801 2.745387 1.1004033	Discadenine zwitterion is zwitterionic form of discadenine having an anionic carboxy group and a protonated amino group. It is a tautomer of a discadenine.
86289995	3.2003257 5.7226233 1.2015238 -6.3531003 -0.34046018 -4.4414287 -4.5610538 3.400395 -8.585938 6.10516 9.440246 -7.3429065 3.8372426 -0.5646297 0.27795154 -4.103631 3.0370266 6.3893776 -10.414751 0.786311 -1.9289813 -2.0069664 1.034385 -11.526453 -3.7285888 6.5633707 1.308739 10.622961 -5.702062 -6.0635657 0.10367801 -5.2790914 -2.079832 5.5157385 10.70453 7.466434 -2.4346294 12.010788 -0.9474365 7.0295205 0.41367698 -9.641501 -1.3758119 -1.8757343 -9.736663 2.2893367 -1.2594116 2.4805067 -2.1220121 5.1072574 7.644666 5.415796 7.2694116 6.815035 2.952498 -6.8545775 -0.5329391 -0.28346652 1.231538 -4.298255 -0.2627523 -10.779305 -0.33173698 13.343322 4.50807 1.0526962 0.6192783 -0.967869 4.6579866 -7.332756 2.9715044 -2.3715055 -4.424272 3.4427452 -1.3541908 2.1482127 -1.8962954 7.729488 3.6428843 1.7501508 -5.184793 -0.39825708 2.1211646 10.225919 2.0535681 -0.7434363 -0.23947212 1.0290099 11.30636 -8.203655 2.4412992 5.3074293 8.157603 -2.3189864 -0.923853 -1.4408084 -0.04949428 0.21567398 3.6178927 5.65812 4.4397073 2.7110214 -5.732803 -1.0978545 -8.770673 6.5684705 0.204077 1.3556151 4.812771 8.219939 -4.7460246 3.9379866 -10.570335 -4.23516 -0.9875649 0.9149075 -5.066295 6.8273387 6.446736 10.13616 13.379407 2.1926198 -0.05654396 0.19101779 7.155341 -17.615015 8.010664 12.6097 -2.9393988 9.097782 11.08645 -8.250162 -4.258311 2.8328297 7.7977295 -4.0144863 4.3072877 1.424679 13.213507 2.6024225 -4.994551 1.0056175 2.1947396 4.9149528 9.789567 -16.20673 -5.3212757 10.597158 -8.679322 0.07636399 0.31387967 -1.8811686 -9.529462 2.9217575 -3.7611334 2.7523205 2.619629 9.683652 15.276547 -2.278288 -11.537422 4.8494887 -3.1683831 -6.1955748 9.053133 1.0895193 3.7887459 10.78573 -4.1902204 6.7862678 2.1993356 7.7528687 -0.6837137 3.0074668 -1.2388384 1.4965959 13.13477 3.6664186 -9.882351 -8.458238 1.0029898 1.977725 -4.7379313 0.7885866 8.36581 3.9381247 -3.7889762 -1.0883234 4.9342794 8.299496 2.2771754 12.117747 -0.76981175 -1.6716999 1.3663375 4.484928 4.743884 5.8530817 6.522278 2.359537 -3.6160703 1.1136123 2.7487495 1.4654853 2.3668802 -6.9607897 1.094671 -2.938797 1.9970396 -1.2901869 -4.5522676 2.1249657 7.057651 -10.680754 3.9248405 -3.9819007 -2.6775517 -5.814216 7.9166107 -4.5662656 -4.364213 9.424699 -6.6224422 4.911735 -18.048914 4.546608 -7.2092867 -0.73222524 -5.9152455 6.483591 3.2654414 1.5751526 -3.1840298 -5.2150984 1.6956476 0.69786084 11.215414 -1.6479695 -7.0141373 -3.4170532 -2.499439 -2.3021288 2.3013723 -1.7908363 0.80798537 4.0717773 0.17263994 -0.84433484 -4.8851027 11.148019 8.5003395 -0.07106097 -1.9162674 2.2922661 3.4500551 -4.950229 9.2852545 -5.0766487 -8.807038 -5.9969683 3.5668945 -5.776568 -3.2648578 -4.264653 3.4013352 1.4481126 4.8790107 -6.265734 8.529347 -2.99788 -5.9524393 -2.9718857 0.9624546 3.1063137 -1.8918246 12.820828 -2.8009768 -0.47200593 7.6326838 -5.4879756 -7.431976 3.8732584 -3.0741267 -0.43789303 7.9558887 6.78959 1.7306523 -3.6236765 7.3159227 7.6254454 6.8031325 1.6552902 5.5775223 -0.59442794 4.204459 -3.6878657 4.649454 0.43906572 2.6589105 3.5810723	(10Z,13Z,16Z)-docosatrienoic acid is a long-chain omega-6 fatty acid that is docosanoic acid having three double bonds located at positions 10, 13 and 16 (the (10Z,13Z,16Z-geoisomer). It is a docosatrienoic acid and an omega-6 fatty acid. It is a conjugate acid of a (10Z,13Z,16Z)-docosatrienoate.
86289912	14.668884 24.108152 11.17167 -34.901688 15.221341 -36.71627 -12.992062 31.82932 -19.534075 20.13333 23.15458 -56.26097 -5.232072 -10.438792 -9.310548 -18.977951 -9.929626 24.634106 -63.290955 1.7005955 -34.694466 -30.470827 -10.251489 -74.708084 -21.182495 53.275875 3.4987617 50.104736 -27.5253 -30.622309 10.614156 -26.162481 -3.3410623 35.302414 47.91278 23.574585 -38.736874 82.60048 -15.665291 36.64543 -25.185467 -47.951416 -2.5449243 -6.922495 -52.929394 -3.6305213 -18.188457 21.754585 -2.7940457 51.251083 39.073963 15.126338 35.057972 27.742151 38.220016 -39.27042 7.335849 1.2325275 1.3205113 -14.073261 -9.716909 -64.69949 4.0511746 73.75089 33.83624 -2.0817213 -4.225443 -1.9788218 14.634897 -20.757267 -5.061147 -10.045517 -28.250383 37.32578 -6.0846796 -3.9779449 -14.660885 41.181297 4.3546157 7.8272567 -44.948444 -14.918369 0.8929239 39.919052 14.777689 -5.5036545 31.10006 16.304928 70.93755 -36.47294 17.084526 36.403618 30.49082 -9.106845 2.9353354 -7.8803263 10.42343 0.95716685 28.866787 39.101543 35.12467 27.449028 -38.352318 -2.1634498 -34.9056 33.856018 8.589565 11.951131 19.819614 56.433678 -27.95453 36.561638 -36.269085 -8.323425 23.659279 -15.613306 -7.560463 23.397797 43.600967 56.867565 67.44856 27.479162 -53.070694 -6.221788 21.357412 -90.87671 48.436165 61.20142 -1.6531494 36.064323 62.474495 -36.44523 -28.858488 33.45986 52.63073 -10.270604 36.300632 17.257013 76.86243 1.410103 -44.65954 6.897536 7.0346937 28.658613 72.16669 -77.57434 -33.192863 68.00126 -48.69056 10.726768 23.673227 3.12958 -41.01446 15.919365 -30.595617 25.596626 47.094303 61.01706 88.98557 -3.5131645 -64.40948 12.919847 -38.93455 -41.855583 41.089237 6.8617015 52.271732 56.248425 -29.635225 39.168262 24.578398 54.743397 -4.4638824 2.669169 -17.630894 -3.8296402 75.99854 38.126404 -71.40939 -72.381966 -2.4181964 11.600172 -31.959661 6.6110163 41.93067 20.16233 -4.121443 -5.466063 34.768524 49.89802 14.859771 71.092834 -18.23835 1.6870062 -3.251598 15.426539 -0.1353108 39.74882 30.38929 11.557769 -35.994324 -6.7144504 23.05657 27.601175 16.785187 -47.26341 1.2972784 3.454086 -2.1853254 9.302487 -16.843925 -10.181006 23.521961 -53.326576 -4.495118 1.6222908 -41.75332 -9.53778 47.262753 -28.30965 -18.466398 23.059769 -27.019232 30.278122 -99.54526 0.8167119 -38.05017 0.5409882 -32.749664 46.744953 -0.079814866 9.601279 -28.38578 -18.999245 0.32042167 3.5646508 69.78206 4.47584 -30.040485 3.58951 -12.166444 -24.318966 15.218597 -11.675551 24.806618 21.938503 15.727418 -21.777327 -22.455074 34.787834 33.82881 -3.3268573 -14.197453 22.416975 11.767425 -4.3955245 28.413599 -55.81453 -46.525818 -17.609138 0.036366045 -33.426743 -1.0695306 -23.764359 29.933619 -3.3698742 6.5596867 -38.575657 48.065685 -16.720749 -29.613031 -23.696499 2.7933826 9.00783 16.97268 66.285995 -24.58406 -33.625877 43.24032 -21.724253 -26.745636 -16.314455 -16.57314 -14.520185 53.4823 11.264609 1.3749905 -8.561826 44.70944 34.30027 41.533173 7.0644336 46.900967 -1.3677776 20.160965 -52.73002 32.146614 -10.128301 28.2916 34.56916	Trehalose 6,6'-dimycolate is a trehalose mycolate compound consisting of two C58 mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. A mycobacterial cell wall glycolipid. It has a role as a bacterial metabolite and an antineoplastic agent. It is a polyacyl alpha,alpha-trehalose and a trehalose mycolate.
10205431	0.432384 1.4283477 -4.230731 -5.212346 -4.7558017 -7.4714956 -3.4739254 3.3177786 1.4657688 2.6798673 10.109336 -12.456676 2.2243478 13.4109125 8.153692 -2.5597398 11.536432 -1.504823 -17.195383 2.1281312 -4.284608 -14.076999 0.50036377 -6.3985744 1.290534 -1.8375161 2.884803 16.513744 -4.2614303 -5.2251315 0.19737068 -5.135972 3.3590698 7.3027754 5.168964 6.983358 0.096837714 4.3434463 1.5523736 -0.99059176 0.18189415 -0.26087388 -0.052903093 -15.666161 0.16244534 -2.2311144 6.8612156 -4.4344964 4.4997506 11.209173 7.5891476 -1.4265065 7.3406954 9.347881 -0.55262995 5.760883 -8.186746 -4.3556595 -4.1603684 -4.079 1.0856766 -8.391287 -1.4308645 7.0899563 -2.386633 -1.7992394 6.1834183 7.44173 -1.5687972 7.3334336 2.0661156 -3.920079 -8.283391 -1.7134033 -2.4301255 -6.955353 -6.741685 11.310208 11.3414 10.45063 -0.5749086 -5.4212117 -3.2837043 4.5722933 3.1976736 -4.736642 -0.93334556 -4.6309466 12.4936695 -2.7902462 -1.068331 -3.218519 0.08594273 -1.3644116 2.01877 7.883247 2.7845473 4.732255 -6.9790306 -2.5744348 2.786623 -13.786596 -12.122134 -3.527711 3.891982 2.6484528 -1.0993133 -3.4596035 0.39385286 -2.672455 -6.3883305 -1.1366518 -6.439769 -1.6385596 5.9803476 -4.484083 1.8401096 -1.7624388 3.725397 13.094272 6.2182846 1.0451888 -5.040189 -2.811665 9.488455 -10.4610815 11.59575 4.316413 -6.0808096 6.360461 8.20382 1.0712644 -14.336803 4.2078605 13.926531 5.446143 -2.2796402 -0.26140493 11.537241 11.196461 -7.2791953 -4.6991644 -6.4460793 7.7389827 9.128808 -12.827279 -3.9250994 0.28628686 -8.848038 -0.94539535 4.0702114 -3.717969 -22.920403 4.462496 -3.0590785 -1.0126947 9.101255 5.1344748 2.3821886 -8.46688 -7.28954 3.6833937 -0.16871671 -8.768159 7.0392504 -4.672408 15.029541 10.364226 -7.72703 -6.7479625 -1.5972006 9.353543 6.5085015 0.037304655 -3.0286262 -2.1741023 6.079673 5.9934335 -6.2538676 -0.35892594 5.391735 -2.5403657 -12.000766 -4.9239864 6.1650343 -4.38307 -12.119088 7.905716 1.9053882 6.072411 6.4546423 5.696167 0.43727607 -0.6756786 -3.7446723 -2.3014646 7.2488723 -3.787937 0.046659805 -0.604178 0.104696564 -9.033584 4.0760436 7.3556347 -4.5627985 -1.8890029 3.928989 -2.5602422 7.305438 3.3510194 -4.2774453 7.5648494 0.5450955 -4.5454116 4.6667304 -0.4159311 -1.2493562 4.243142 1.473209 -2.066091 1.8922111 -6.150378 -7.7998247 2.6339598 -9.677256 -1.2643155 7.309932 -2.708639 2.81178 -2.6797998 8.294449 9.67157 0.29378396 -4.932968 0.14298153 1.8474374 -0.45715344 -2.941164 -1.0443354 -7.6185007 -0.2950164 -2.3875859 -4.8712745 -0.3467197 1.2321036 -1.7454612 2.915674 1.7259996 -3.4889004 0.18617773 1.954396 6.5131125 2.3486495 0.923875 -3.9909308 -2.5980074 4.8741107 -6.4027534 3.096268 -5.2880507 0.65622014 -8.886567 -5.3849936 3.8066273 -6.7455626 4.125154 2.108469 3.1525578 3.669936 3.1097803 7.5315695 -4.9652805 1.7420385 13.885584 8.39753 -4.5850835 5.265708 10.156251 2.808642 -3.3725123 -15.341014 -3.1074393 -7.4266214 7.6773386 9.032819 -6.287743 1.1160634 2.048631 9.453247 1.1725823 6.1060414 2.5742292 10.072614 -3.6314585 -1.8466859 -10.750425 4.995507 -1.4298263 3.0830247 4.2589602	Mallotophilippen B is a chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, a histamine antagonist and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a chromenol, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
118634407	-4.6179705 9.451186 -4.256387 -4.8312826 3.1114187 -13.53064 -10.563807 6.2753563 -9.129042 5.5590096 8.537379 -9.198533 3.447782 10.514743 7.692362 -6.5125165 1.7885739 3.0630212 -15.599517 9.339221 -10.094931 -3.5164616 0.13815266 -11.412522 -0.7125068 -1.0449781 -1.931042 11.214017 -5.2357693 -8.982569 -2.8142529 -1.739382 3.7886205 8.056492 -0.053446732 9.37863 3.3958635 6.0831146 -1.632581 0.8205935 -2.3894887 3.8023894 4.184667 -4.5567784 -4.605409 -5.5569434 14.777259 -8.305166 -3.2437034 4.981098 11.9788685 1.8444079 8.322667 5.2145467 -3.4088798 -1.6447036 -4.523241 -8.950505 -8.879954 -1.265302 -3.09927 -0.7463076 0.7426717 5.157641 -5.4688396 5.470745 -1.2655433 0.5601821 -0.44657415 4.1482353 0.71381736 5.1223884 -3.97513 2.1018953 -6.1502867 -3.1269262 -9.748353 11.062121 12.219536 14.535329 3.6271348 -6.0449834 3.5738328 1.5066086 -2.9289832 -2.133182 2.5495875 -0.12550278 14.354716 -2.2606568 -4.4567213 -9.94977 -2.8270202 4.495191 0.92881894 3.3398402 1.9067818 -2.100322 -8.340685 1.1848131 -7.375375 -7.292922 -10.078255 -4.445546 5.470956 1.0976645 0.0772261 -10.715261 2.5955193 4.6218376 -9.338768 -8.65853 -10.512411 -4.98957 9.623151 -4.6387415 8.184238 4.2739444 -2.0216753 13.287327 6.262136 -4.1342688 -9.794531 -4.393511 15.832591 -13.596355 13.098339 9.063089 1.4133439 5.827499 13.483626 -0.8251501 -13.392808 7.7394032 12.4298 3.7643263 -2.9524915 -10.173217 2.0805562 8.586981 -6.7858787 -0.7736219 0.3194948 6.0534105 18.488926 -10.542671 -1.5450091 4.7022777 -12.472161 2.448445 16.598412 -9.649441 -18.404133 2.7312615 -3.099942 -2.3275268 6.9200916 -2.2374492 3.4209468 -14.583096 -2.0876777 -1.2159616 -11.320126 -5.071862 8.924965 -6.847575 18.112938 8.608382 -6.004566 -5.8125443 0.103994 -2.8405795 12.335001 -0.5592898 6.6063123 -7.7695956 10.752804 2.810681 -12.262812 -1.794285 14.036599 1.5480016 -8.948528 -2.0166056 8.601298 1.7898563 -11.636623 7.373795 -2.2443366 -0.6770231 15.760595 -2.2262764 1.4542499 -3.4174166 -8.243828 -5.800852 8.352504 -0.44099325 -3.200909 -2.8764863 0.7154017 -20.005459 6.1983933 6.9069877 2.5839574 3.514511 1.8549073 -1.6715407 11.621754 7.8506145 -2.650876 13.287817 4.744674 3.2538548 10.093877 4.5078826 -5.0582705 6.380684 -3.2069733 -5.676536 3.5032504 -15.120621 -12.636894 -5.2988086 -13.38068 -0.6867433 11.93222 -3.2152812 2.4214735 -4.8969736 4.1239705 16.825666 2.6762137 -3.8536053 -3.2232928 2.130651 -3.0940049 1.8360995 1.4699699 -0.96311027 3.0759478 -8.4675 -6.1591783 -0.81405854 -2.9123402 -4.005348 8.058673 -0.95089126 -9.005521 6.0351334 4.5301456 10.460627 8.813821 -1.4759719 -11.030969 -0.6012997 7.049406 -6.9426045 1.6569601 -9.976255 -0.5860728 -5.495943 -7.8112326 7.754122 -9.187301 -2.0993595 -4.2890396 3.683884 2.0049329 9.857573 2.471322 -3.6854079 3.4717412 13.930255 19.746681 -9.136945 5.3822956 7.68122 1.5652289 -3.140583 -14.827504 -12.580217 -8.886267 13.659795 8.369726 -5.282036 10.618045 -2.1429625 10.14602 -1.4992874 6.1137166 1.5550822 12.335822 -6.0708523 3.3336608 -7.888381 1.4914534 3.3937054 4.5468445 6.218469	OSMI-1 is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 2-oxo-1,2-dihydroquinoline-6-sulfonic acid with the primary amino group of (2R)-2-amino-N-(2-furylmethyl)-2-(2-methoxyphenyl)-N-(2-thienylmethyl)acetamide. OSMI-1 is a cell permeable inhibitor of O-linked beta-N-acetylglucosamine transferase (O-GlcNAc transferase, OGT). It has a role as an EC 2.* (transferase) inhibitor and an EC 2.4.1.255 (protein O-GlcNAc transferase) inhibitor. It is a sulfonamide, a member of quinolines, a member of furans, a member of thiophenes, an aromatic ether and a tertiary carboxamide.
16061339	9.13534 7.6828027 -0.91507834 -11.543628 -2.3095117 -10.549667 -8.9330225 5.8520045 -4.5382895 12.270192 10.7373085 -16.574646 0.2441548 6.573644 -0.56332207 -3.3233705 5.4042087 2.3808246 -15.88754 4.6706934 -14.845801 -11.095934 -9.096642 -16.328962 -12.082677 11.168938 1.4702761 25.763615 -8.330285 -10.965961 3.2768369 -2.865273 -4.3201575 11.773627 18.344154 5.7981772 -9.061522 19.557745 -10.339739 9.211414 -7.0231056 -8.70422 11.077652 -2.4304187 -12.906602 -6.0690684 0.72294605 1.7471808 -1.7571521 13.586846 13.188725 -0.40361932 12.082833 4.035233 7.685971 -3.0173242 4.3322244 3.76822 -0.7279887 -3.2090945 2.806866 -20.99009 -1.818086 25.42147 3.4199598 -0.8392731 1.2632079 2.3555555 6.4088883 -6.011779 -6.367018 0.9484259 -10.806224 5.688261 1.6621298 -5.4834423 -3.4801233 16.068619 5.072386 6.7884116 -11.218706 -1.7932287 0.10981847 15.788108 5.8228173 -8.595088 9.021249 -1.2047397 27.461748 -12.596236 6.2250147 5.8290186 3.486477 0.5386356 -1.4750121 4.785583 -0.93743724 1.3521341 1.9137919 8.506855 5.774845 -3.7278955 -13.405965 0.6741635 -6.045993 10.950226 -6.3455043 -6.7480016 -2.3637226 18.460087 -13.84871 8.49868 -5.187016 -1.1404128 6.174736 -6.3215237 -1.3855244 4.458389 12.299808 18.60581 16.745668 8.523226 -10.560051 -2.3512316 10.639286 -27.83078 17.659529 16.40506 -2.6785183 14.1933975 20.228 -8.038032 -13.352008 6.3363132 13.572065 -1.1132336 10.416318 8.634847 22.481964 5.000234 -15.415089 2.9879138 0.44816104 10.18308 12.017414 -23.4396 -11.206021 16.306381 -14.1117325 2.5590913 -0.7816224 -4.369994 -13.054759 6.4253993 -1.220545 0.90009373 10.556985 16.552681 22.158785 -2.9198306 -17.376732 4.3383875 -13.240354 -13.984477 -3.5457368 -0.31643406 12.812705 12.614456 -9.326203 5.8182926 3.2465358 14.283238 -2.4515073 4.3807764 -5.7630944 -5.2855144 13.870712 15.3256035 -19.135262 -15.4687 0.37040424 9.541237 -10.644661 0.99336165 14.287335 6.1955075 -3.964049 1.6294253 9.540554 16.120825 9.144322 21.768795 1.0180501 -7.288248 1.7834107 1.8601056 6.96487 9.767068 9.004002 6.4295907 -4.0665064 -1.4723705 11.346653 12.032463 6.707039 -3.1339982 4.75723 0.26025987 1.655164 6.685882 -5.1537766 -5.366903 -0.69633305 -17.064922 0.65354437 2.112352 -6.881083 -5.8474007 8.158614 -3.6699183 0.98656076 0.3094816 -10.688827 5.134074 -20.373955 -4.288283 -9.702528 1.9654713 -8.684087 16.59363 -0.09454684 1.1174899 -1.9517399 -7.865479 4.948548 4.2225323 17.288559 1.6260651 -3.876566 -5.8347373 -8.415488 -4.4490185 2.0562649 -0.7507057 -1.5882006 4.6380444 2.2326705 1.6656184 -7.570477 2.1111336 9.097863 -0.22933652 -3.641419 4.733048 0.9130932 4.1346765 11.8415985 -11.946333 -6.634698 -1.0314443 -4.282609 -3.1878319 -5.8268423 -4.8590555 1.7514514 -3.151549 1.5383651 -11.111792 13.549178 -4.362551 -8.158236 -8.466299 -3.520412 9.945326 8.483175 8.478345 -5.5209813 -6.5719466 7.437672 -13.088158 -17.053623 -4.7211714 -4.034661 -0.9915397 11.288973 -2.875917 -9.60392 -2.8839753 16.327238 10.656899 12.569275 3.4061966 18.746233 -1.5208435 -0.8375222 -20.449083 7.447882 -3.9918723 5.2458515 10.658032	Cholesteryl behenate is a cholesterol ester obtained by the formal condensation of cholesterol with behenic acid. It has a role as a mouse metabolite. It derives from a docosanoic acid.
12358829	4.2318783 22.01758 0.92641604 -1.0107423 8.585983 -28.832365 -4.0267158 13.5055065 12.251887 9.726884 9.173468 -14.853686 -6.888101 16.212084 7.874578 -6.2801557 6.513475 -3.5970197 -33.852802 15.850214 -13.213136 -14.820898 -21.828598 -6.3918576 -13.466741 2.968963 -4.2149963 11.720829 -0.39925256 -13.980335 1.2245576 2.7505279 6.4515257 8.275027 20.374401 0.57838047 2.4702544 13.842165 3.8594847 -6.009961 -15.003074 8.141962 -5.549049 -6.252885 -13.357298 1.0060294 6.378957 -0.19163747 -1.675703 8.458052 17.30748 -6.219185 10.265068 8.324291 16.201372 -4.969286 -6.347646 -3.3197908 -12.999737 -8.90905 5.684834 -8.382778 6.612672 9.867689 -9.231206 3.3179107 1.2808994 2.155356 1.7111938 1.6107839 1.6724885 5.234378 -19.08768 5.736961 -0.87953144 0.71073085 -20.34681 12.753989 2.66639 8.581421 -2.9787798 -10.298699 -2.01669 4.715756 -3.456414 -0.031472784 15.319601 3.9223878 10.8033285 -8.670502 -5.5168157 -5.8097086 4.8367453 -0.3479968 -6.205219 -2.5968544 13.453 -3.358858 1.32283 -3.5750792 9.268158 3.4303157 -17.046923 -0.43797696 5.9910784 -1.4658588 7.819311 -2.95748 5.8329954 14.367355 -10.231824 0.13349202 -4.5202274 -3.7815526 21.661987 -5.3126163 1.4600354 1.0282419 15.764529 11.381 16.515497 -2.6749172 -26.91609 1.1199903 11.769883 -21.52297 27.760284 12.374376 -4.903499 15.081061 7.2184935 6.2504826 -18.411451 19.637632 31.752401 5.4396567 10.577841 -4.6183295 20.38209 19.228165 -0.0053370893 -1.7573496 6.0654345 9.6495495 28.031208 -12.615933 -6.836668 25.159075 -21.914558 4.351664 20.859766 1.0470836 -26.65884 -0.14291807 -4.777158 7.784933 22.760233 15.581277 21.045599 -11.238899 -11.321392 -0.5230747 -21.112772 -3.4284322 8.181641 -13.047991 38.469322 8.042681 -11.726319 -3.9937525 9.397417 5.953837 17.645308 -7.034911 1.3015388 -3.2287202 17.018974 4.4267907 4.530921 3.2977855 -4.755641 -0.30614722 -7.8676405 -8.369785 12.523459 -3.696687 -0.831455 -7.102975 -0.24424465 -7.9588165 19.725878 5.1220417 2.562777 0.20162952 -6.9934087 6.591087 2.219145 -5.562262 -4.4945517 -1.6375175 -3.714817 -11.943283 10.7327 16.376383 9.504033 5.4366584 1.7979003 -5.554125 10.894562 14.708111 3.448625 5.2601194 -3.7993486 6.4826236 -1.6025684 12.095938 -0.007987648 10.022608 10.308618 -6.394483 -3.563845 -18.435925 -7.3257365 6.144881 -8.754711 -13.148775 -7.4064264 -4.6867766 7.237524 -4.9739923 0.81922185 11.09907 -0.4743203 1.3148359 -5.4121284 0.08219494 13.551709 -4.3876286 -7.7788954 -6.868062 1.2575054 -7.3346276 -7.789624 -1.2284144 10.289649 -3.4175828 2.0372949 -7.7102337 -1.1427308 -4.6566534 7.945535 9.09628 4.636651 2.7224293 3.6829233 14.509626 -2.6907892 -22.204813 -6.964204 -3.4489157 -8.451023 -7.205009 -2.0505843 1.5051615 3.740867 -5.9882383 4.1663113 6.0509243 2.5519702 -1.150837 1.3752586 7.585137 11.31529 -4.171525 22.682432 8.939622 2.5837884 -10.787726 -0.26555434 6.581292 6.8973513 -11.905111 -6.0320454 0.5908593 7.4216423 -16.514051 1.2923483 -9.776726 6.1668954 -5.934523 6.9619336 -6.39848 14.719726 -5.8352942 5.451261 -13.472179 -6.2130537 4.240943 6.5775447 8.535025	Alpha-NADP(+) is a nicotinamide dinucleotide that is NADP(+) in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of an alpha-NADP(3-).
26133	4.600759 7.401421 -1.5883604 -2.8031747 -6.5056076 -8.0952 -5.298706 -1.2082478 2.3006656 9.251172 9.038044 -7.259318 -1.3412007 9.469579 1.9961936 0.7470342 12.212235 -1.8184764 -12.598873 6.7895837 -5.780128 -11.881891 -8.387033 -1.2137821 -7.945711 1.4974108 -0.3762572 15.270099 -0.9147391 -8.259389 -0.058624037 -1.4820079 -1.1766318 7.376937 10.705848 2.0875697 -2.582441 7.524814 -3.6558757 2.8967285 -7.234826 3.5778894 11.124024 -4.1516795 -2.4683673 -2.2565503 1.855754 -1.1221466 -4.1716714 6.31831 7.8304152 -4.9573607 5.2281013 0.99867535 4.0783243 6.706493 0.020578623 5.630285 -2.8268526 -0.46316123 5.9056835 -7.281198 -3.5163047 11.961481 -3.6989815 -1.4193558 3.9374099 4.205554 3.237227 -2.8671978 -3.8515844 2.666377 -7.313439 0.34312466 5.2578907 -5.1252394 -3.5242677 10.783492 4.8172064 5.5405602 -3.8832862 -4.4485784 -1.3998476 8.661536 2.7869775 -6.8415 5.298318 -2.0216045 14.659073 -5.3892813 5.002464 -0.2730221 -3.1370978 3.1725833 -3.5549135 6.980163 1.6646507 0.6175713 -3.591667 -3.2014387 1.4132414 -9.436136 -10.491906 -1.8020931 4.2313437 4.1079736 -6.362541 -9.372118 -5.483322 10.566355 -9.591444 1.9797602 2.6916904 -1.2018149 8.631984 -4.0633526 -1.6330618 -0.010666072 5.6676664 7.4649653 3.552404 3.0333583 -6.3308897 -4.1100426 9.09901 -12.689347 11.033361 7.2657137 -3.2820547 11.610911 5.3517566 2.3686001 -12.743919 4.656449 12.154101 5.0408773 6.238186 3.658099 12.766742 9.534223 -7.006681 0.617852 -1.004076 5.741397 3.799689 -8.755017 -7.608714 6.3386693 -4.4947457 0.99219084 -3.0121267 -1.2107885 -9.763492 1.5520531 4.0872436 -0.54718983 8.94186 5.932296 8.952225 -4.469405 -8.805508 2.8716493 -8.990312 -4.6967726 -9.523406 -3.5372934 11.946913 3.3665268 -9.912604 -1.4118594 1.8937778 6.3038936 2.2664423 1.9535415 -2.809598 -3.4851675 4.4860473 10.594582 -3.614216 1.6212018 -2.569529 5.1615114 -11.327119 0.4466499 6.2900696 0.3972007 -5.282549 3.6076143 1.7678546 2.7527566 8.542012 8.527345 6.9819317 -5.6422954 1.9770951 1.6624022 10.857644 1.1688954 0.8856888 2.4701004 0.75245506 -1.1331923 6.076364 8.744664 5.995353 5.715005 4.931859 -0.24692 2.5927606 8.226215 -0.5484891 -0.25469127 -3.3488219 -7.6277595 4.751321 1.653348 -1.8484362 -4.683441 1.8253207 2.667512 3.8995488 -3.3842044 -5.491231 3.3223405 -3.983714 -6.407615 -1.4500508 2.6668632 -0.029745974 3.333992 1.9119501 0.5687497 3.236893 -4.5847635 1.8081967 4.8936644 5.486103 -0.7525564 -3.6872416 -9.160063 -5.083512 -0.418746 -4.711367 3.4284546 -5.0427694 -4.6686006 0.9136157 5.567584 -2.988955 -3.5897145 4.999668 0.78512025 -4.1850357 1.1844988 0.19887203 5.789598 5.539757 -2.5654426 1.989749 0.6158843 -6.109029 -0.9737976 -4.2129765 -0.040378958 -3.8679795 -4.957016 1.6654484 -2.9649012 5.492529 -3.7792978 -0.9068559 -0.42875898 -2.8080153 9.364195 8.982579 0.6491658 -3.4815364 -2.0517132 -1.6457206 -6.773745 -10.960062 -4.024618 -0.62655777 1.731637 1.9106587 -6.55827 -8.939966 -1.7372258 9.39501 3.8794713 4.240398 -2.1066122 14.351809 1.1886421 -2.258344 -11.982959 3.7733402 -2.6524522 3.0675185 7.0770493	Cortisol 17-butyrate is cortisol esterified with butyric acid at the 17-hydroxy group. It has a role as a dermatologic drug and a drug allergen. It is a cortisol ester, a butyrate ester and a primary alpha-hydroxy ketone.
644077	-2.553741 17.434168 -17.9708 -4.9545217 2.210697 -21.858498 -13.70937 5.8230915 -14.721298 12.449727 2.5573566 -26.758251 -0.62169296 -2.4979286 -7.890337 -8.670206 4.9698625 5.2186494 -22.476027 8.527022 -15.114063 -10.014901 -11.6826935 -20.553726 -7.8102713 12.572954 4.2529006 16.372204 -12.298723 -16.591053 -3.821603 -5.060246 5.546299 19.649605 10.484558 3.0443702 -12.186668 1.3311814 -1.5018561 11.874493 -7.4802837 2.7472847 -1.1241553 -0.23300716 -24.134422 -7.958199 3.1793318 5.8606534 -2.9134426 11.518678 6.9955287 1.4898906 4.3217297 10.146603 0.5015591 0.21180832 2.0142639 -4.3636904 -9.4733095 -6.513888 0.7958077 -0.9827596 6.640274 11.987639 -12.056471 3.4923828 12.009462 16.73103 -2.1701126 0.29195213 3.5466526 18.5266 -22.208181 -9.312664 0.3603581 -14.272876 -17.830149 14.940458 16.188576 23.840631 -4.6275487 -22.124098 -6.4326253 24.571178 7.4093537 -3.8666196 9.033761 3.1219778 25.35997 -11.518774 -3.6525354 -5.8629394 -6.272201 11.249164 -13.552676 9.89712 -1.1797003 -7.168 -12.096569 0.672035 3.104654 -10.272255 -24.923965 -7.9881916 23.420456 -3.0314543 1.3172808 -11.378111 -3.2486618 27.19657 -14.170409 -10.612986 -19.725409 0.01510483 22.613424 -12.972719 16.238237 3.6160061 7.389364 21.71153 7.9748497 -6.6327605 -22.684563 -5.793977 21.323193 -27.901867 34.600407 19.58336 5.217318 19.071589 27.897972 -9.830071 -20.216248 21.450333 27.970465 -0.95162314 5.531635 -2.0221014 23.118507 14.288886 -4.873952 -12.184253 6.4772353 20.8556 30.276274 -12.708657 -10.4751005 23.505716 -23.956135 0.88865656 13.275309 -1.2589396 -23.38035 -1.3493936 -3.972721 -5.481019 28.986362 8.909567 18.29629 -22.429565 -20.785055 0.7426338 -27.40677 -11.338045 8.828416 -17.730522 36.786728 17.092783 -13.6537075 -14.165553 -13.66797 9.915725 18.863277 -4.0437417 4.7678537 -15.915141 16.098871 25.491419 -21.96578 -10.046507 11.940005 -2.119373 -16.878021 -8.343266 19.482449 -4.8421173 -5.6256514 6.883245 13.63758 5.770192 32.37613 14.157019 9.590936 -8.5428095 -20.244284 9.420854 11.392645 9.986421 3.2752707 -2.3818595 -6.6508965 -25.976599 9.887712 18.269085 2.1144216 0.2322067 9.345592 0.6331889 5.594062 12.830462 9.641011 10.489779 10.00826 -5.2751675 20.95331 11.244281 -9.215096 -5.9413743 -3.631527 -2.458797 16.062994 -19.749435 -14.912487 -2.2997482 -30.210062 -5.610395 0.7410758 -11.452967 -17.97446 1.5559021 -3.483444 7.810553 -8.04736 -4.9941936 1.109916 10.85779 13.124512 -1.2836004 6.557794 -2.5784955 9.996825 -10.610981 -12.012487 3.9785378 -6.2056074 -17.01011 7.4100533 1.0681494 -3.8426695 10.351325 29.473288 11.270316 -10.156166 11.955722 -10.57273 17.301622 21.385923 -21.2595 0.81622106 -16.353874 -4.6102 -20.276596 -19.611925 2.649387 -8.768567 -3.2718513 2.1050835 12.608793 18.459671 4.2884216 -10.603821 -0.8935708 3.194351 17.420744 17.284306 -12.893091 1.759074 3.355258 -9.0141535 -12.33055 -24.158796 -16.257483 -9.848775 4.3057237 18.096882 -14.761203 1.3785791 3.0854683 18.390322 -7.0596004 12.720558 -15.582498 22.207256 -1.1159935 0.9073228 -20.322346 15.525653 -2.0626764 5.3627596 13.948334	Argipressin is the predominant form of mammalian vasopressin (antidiuretic hormone). It is a nonapeptide containing an arginine at residue 8 and two disulfide-linked cysteines at residues of 1 and 6. It has a role as a cardiovascular drug, a hematologic agent and a mitogen.
23314576	3.5175965 2.9776704 2.1639636 -8.554175 2.41868 -4.839146 -2.5176778 7.4776 -6.6892295 3.773619 5.718274 -9.764306 1.1798037 -5.0238423 -3.2498899 -5.7063513 -3.1262472 6.628486 -8.791239 -1.9449934 -6.9402595 -4.1603355 0.03218867 -16.098505 -1.900676 10.360049 0.73393434 8.993327 -6.650406 -5.878731 0.42696705 -6.6812587 -0.21963431 6.7208066 6.7463784 6.2920465 -6.636693 17.367668 -2.855858 10.152376 -3.428674 -11.825434 0.06525268 -1.7428315 -11.484646 -0.18757704 -3.741762 3.3673427 -0.9473532 6.8870044 8.372031 4.3372703 7.013602 7.4646425 5.4421573 -8.824427 2.5951126 -2.8827367 1.1230494 -2.862697 -2.2405174 -12.529265 0.28808582 14.013881 8.385113 0.3174664 -1.7847035 -1.8401381 3.7921212 -3.0343714 -0.35399845 -3.1525006 -4.8291426 6.6739373 -3.0068161 -0.011015952 0.14480826 5.6122007 0.68679976 0.80721533 -7.8498497 -3.3349347 0.37588346 7.632298 2.5146127 -0.046695985 3.5242198 4.203768 12.286672 -6.4056025 2.9962952 9.457883 6.2963705 -1.6604748 0.68798685 -1.6113297 1.6741791 -0.47386202 6.437446 9.629124 6.445318 5.5748315 -5.5799446 -0.540207 -11.525157 6.9687705 2.85796 1.6381179 4.9351015 10.570284 -5.1341863 8.409796 -9.04519 -1.6073118 1.8062488 -1.316398 -0.099841595 3.4954345 7.13588 11.148562 14.226607 4.299036 -8.937925 -1.1468763 3.5006585 -16.192125 6.891348 11.454663 2.7874286 6.1726146 13.611916 -9.637697 -3.9869623 4.15383 6.9030604 -2.6839724 6.797965 3.3534594 15.487821 -1.9705279 -8.211373 1.9657298 0.5282712 6.1916637 12.642903 -17.002737 -6.257974 12.728697 -8.561606 1.9419025 3.9225132 -0.096037 -7.2760177 2.7015727 -7.048071 4.523379 7.1765575 11.768359 16.319885 0.3319125 -11.49074 2.9172087 -6.857766 -9.087619 9.073151 0.994846 5.6209493 11.436069 -5.115079 9.073213 4.614098 9.5500555 -2.0888867 1.1974164 -2.6172872 -1.1975365 15.049278 5.34423 -14.361547 -16.004244 2.4881268 1.9486929 -5.0326767 1.8019111 8.460462 5.1702833 -3.0180593 1.148607 6.314814 11.668112 3.2318354 15.012847 -4.6179433 -0.17749144 -2.5444748 1.8414996 0.31268835 8.858569 6.5335155 1.3684257 -9.511393 -1.4328121 4.149884 4.7487082 1.4254462 -10.504802 1.461213 0.9239548 -0.12018306 0.8397826 -5.847119 -1.3799386 6.6312194 -11.353223 1.2512234 -2.5441418 -9.86202 -2.7326288 9.675982 -4.056049 -3.9994357 6.4638367 -6.534197 5.458646 -21.648088 2.304716 -4.8648415 -0.28581446 -8.6999235 8.9099455 -1.1897904 2.015883 -7.5235662 -5.0826674 0.7764203 0.88245636 13.659044 0.47211146 -3.8926578 2.8506646 -0.5947993 -4.529097 3.6578536 -2.9423084 3.9331799 4.012229 4.1375694 -2.4789011 -4.944089 8.402748 7.260032 -1.8012705 -2.1812487 2.780679 1.2296723 -3.1361887 6.991602 -9.155797 -8.517344 -6.261489 2.0009274 -6.9039702 -0.11439189 -5.2789593 6.2047014 -0.03636378 -0.034463048 -9.291325 9.206072 -3.483391 -7.313911 -4.5399566 3.320504 4.182757 -0.46948498 12.262683 -4.408712 -5.188225 7.717076 -5.9055357 -6.6857023 -2.1762784 -4.095453 -4.5717754 9.966144 4.76558 2.4498405 -0.46149585 7.0963526 6.5201106 11.121181 3.6818657 6.257456 0.59633225 3.9021573 -8.672301 7.3553677 -0.8040391 6.0936203 6.490666	Pentacosanoate is a straight-chain saturated fatty acid anion that is the conjugate base of pentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a pentacosanoic acid.
74989	1.0673137 8.399406 -5.104312 -4.5272245 -0.5443111 -6.250003 -8.951238 2.1095245 -3.8656669 2.090248 6.4909277 -7.0136538 0.5148852 10.509206 1.9301971 -0.71157163 6.207512 2.163926 -10.977982 5.0163517 -5.2923803 -3.4608834 -1.9031445 -5.716814 -0.55462575 -1.5122079 -1.1777617 11.561213 -1.5139468 -4.661943 -1.5265434 1.0965347 3.2380013 4.978488 2.6999006 4.4537926 1.6659493 1.2712862 -0.8627316 -0.99250346 -4.411605 1.6841459 6.7660565 -5.479547 -1.9292642 -4.7452445 8.723249 -5.5732293 -2.380157 3.6529453 7.869829 0.7488196 3.3424718 3.4141593 -3.3439403 2.8947566 -4.472833 -4.251658 -4.860329 0.2493668 -0.81293446 0.2536124 -3.2375004 3.6859324 -2.9512205 2.4658012 0.78231144 3.6827478 -2.1006548 4.956898 -0.19106172 4.1727023 0.32318664 -0.7555517 0.16582903 -4.934464 -3.9138904 10.569836 9.667413 9.753911 0.8076817 -5.014532 1.7279446 2.098163 -1.0161765 -3.6408505 2.9111342 -5.288434 11.53948 -5.5920115 0.11433695 -8.581131 -2.6093965 1.6305265 -0.93086004 3.8864915 -1.1799114 -0.10908454 -7.326416 0.30740523 -1.8327101 -7.436821 -10.426493 -2.6850348 9.43768 1.584922 -2.714616 -5.1161675 -1.2552696 2.7137942 -4.560009 -5.4024677 -0.8335936 -3.0711668 8.760268 -5.6606617 3.8530874 -0.705186 2.6843023 7.350699 1.1614593 -2.1046596 -7.2125173 -1.7810059 9.142434 -7.2247515 6.6374288 4.462658 -0.5303321 2.8926723 5.943762 0.44191602 -10.556436 1.4673707 10.94183 4.8708453 0.67946625 -3.023809 2.0146508 8.434955 -3.1466773 -0.82822776 -2.0461135 4.311966 7.658613 -5.2237334 -4.871616 4.32264 -8.054987 1.5288576 8.963057 -4.3481708 -13.48109 3.0757375 0.64008015 -2.0342784 6.533429 0.6462073 -2.319854 -8.863692 -1.2067665 0.14730467 -6.6573896 -2.3239098 1.2999182 -5.1150475 13.467303 2.8705635 -2.1256728 -6.4245286 -4.1777015 -2.321591 7.534144 -3.8948073 0.96666265 -4.7920218 2.6153636 -0.6203161 -4.6335564 4.59081 6.3463764 0.5603395 -7.31056 -3.3185017 4.149228 -0.6402998 -6.2309537 3.3577547 -1.7566607 -1.2101731 7.843657 0.6670815 2.260087 -4.5229983 -7.1415563 -2.3486547 5.409366 -2.63513 -1.1685076 0.40738755 3.344688 -11.353312 2.7045085 4.3587837 4.2797313 5.173102 -0.5549131 -3.7460113 6.5241065 3.7886848 -0.6131536 9.7884 1.6742908 1.512011 6.300572 1.7689238 -1.4263055 0.75280654 -2.335753 -2.1669037 5.223209 -11.310505 -4.767734 -2.682086 -4.3904104 -1.4300692 6.7204504 -6.066203 1.6780216 -3.9441292 2.1425233 6.963591 6.836254 -2.221407 -2.3034246 0.9774982 -2.6805906 1.3132689 2.9029143 -3.02501 -3.344042 -9.607358 -6.488006 2.9290614 -3.8484702 -4.9259343 4.799383 1.2086105 -4.21659 -0.38190746 3.7220192 6.166592 3.86266 -0.7103948 -4.2751694 2.109277 6.126873 -5.0889115 1.8222599 -6.1556044 -3.1553779 -3.7738173 -7.5353603 3.5063047 -9.205244 -2.5575309 0.26786357 1.4706113 1.487643 5.128012 1.4322846 -2.5981064 -0.9596579 10.388048 11.775133 -4.9843054 2.9965823 4.326232 -1.0019003 -3.8457081 -12.371927 -11.078669 -4.847486 7.8172183 2.4680746 -6.66408 -0.10040641 -2.2248092 8.692347 0.4401023 -0.8070959 1.259228 9.830701 -2.2680943 2.774053 -7.868381 4.803201 -0.1899687 -0.035747476 8.633829	Atovaquone is a naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has a role as an antimalarial, an antifungal agent, an EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and an EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor. It is a member of monochlorobenzenes and a hydroxy-1,4-naphthoquinone.
25202509	3.5889394 10.583869 0.61024 -0.10454007 7.047651 -15.272118 -1.5998516 6.696938 5.737893 5.3913546 8.3628 -9.249501 -3.7389245 12.275573 2.312133 -5.7046947 0.56833154 -0.8617789 -20.655876 7.657735 -7.215073 -11.056683 -9.488265 -3.2745624 -10.070511 4.287982 -2.9916182 9.338134 -2.6639493 -9.811473 -1.243758 -1.6272527 1.0990999 5.9394817 12.479007 3.3449337 0.5854284 10.227874 0.5439144 -1.6883984 -7.123523 3.0431776 -2.97174 -3.3990636 -10.246409 1.8696752 6.014865 -0.8578942 -0.35724095 2.2413123 12.006068 -3.7448156 7.826941 1.4316347 10.617288 -4.6112323 -2.5567064 -2.5632737 -7.3155727 -5.827587 4.296886 -6.126684 4.83655 5.2275915 -3.0680354 1.516416 2.9500487 1.2971355 3.443323 -4.256477 1.4693606 4.229482 -10.039197 5.0072 0.35215095 1.6423563 -12.967419 7.660352 2.1303658 4.892745 -3.1115887 -6.7060895 -1.479081 1.6200854 -1.6520492 -0.80130875 10.14804 5.536963 8.976979 -3.933403 -4.07216 -2.1986668 4.558073 -0.82848537 -6.524116 1.3607293 9.629165 -0.6755164 3.139511 0.9242417 4.8074665 3.2878556 -7.918275 -0.30111122 -1.3221292 -0.49927944 3.5183785 -4.664034 5.162181 11.7102375 -10.407133 -2.2209692 -6.1161466 -2.1220334 14.962464 3.0651886 -0.8592687 -0.38835672 8.518421 5.9651537 12.421703 -2.4894705 -15.455269 0.23070806 6.162551 -18.485323 17.680946 12.509112 -2.2066908 12.565853 4.7634315 0.27946854 -10.427071 8.414028 15.847587 3.7944608 8.708211 0.63829494 13.292676 8.835798 -1.0705205 -0.4970004 1.8955195 4.9981136 19.016924 -6.853522 -1.1568825 17.248417 -11.516276 1.6395066 11.016676 0.9492438 -17.224436 -1.1083151 -2.921197 7.228093 10.055544 11.175583 13.257305 -5.7731876 -6.5007467 2.7518408 -13.323512 -5.0554047 6.952918 -7.5384936 17.567709 7.8415966 -7.4587927 0.9939914 9.175281 8.087204 8.051802 -2.5120547 0.17840198 -2.337871 16.052633 3.8135998 2.8490481 -0.43602398 -2.8789172 2.1865375 -6.242163 -7.930968 5.548883 -1.4568349 -2.1755114 -2.0150461 1.0890222 -2.658956 11.458984 7.2497272 1.508482 -0.4728048 -3.8916736 3.7296305 0.7779796 -1.1667562 -3.0058966 0.09321278 -5.4990606 -6.5475755 4.3877625 7.6384673 7.8332 3.8530712 0.28498268 -4.0143185 7.1546416 7.108271 -0.33750334 0.27342126 -3.2897706 2.823658 -4.787642 6.2994227 0.4011441 6.853353 7.533476 -3.6637597 -2.4297721 -8.487366 -4.3039775 1.4729633 -7.560811 -9.122854 -5.8746014 -4.131357 3.7522478 -2.051402 3.7161975 7.5499105 0.29199293 -0.9286059 -0.6868607 -0.4759516 10.388153 -2.25673 -4.9858956 -3.8958986 1.8282633 -3.4904199 -2.1986527 -3.88541 6.436879 -0.66386884 1.4527718 -2.4871023 0.28743255 -0.6038679 3.543391 7.3391204 3.8324673 2.1895754 2.112108 8.041114 -0.4618805 -10.6231165 -5.161424 -3.0084743 -0.12302326 -2.6775324 -1.3834773 -1.5115641 6.9643292 -3.1498904 2.3599515 0.34849498 3.3581169 -0.35994554 -1.3382674 4.3068075 7.589327 -2.1514227 13.929659 8.2812195 3.313783 -8.801861 1.7168803 1.7236716 4.828086 -8.352147 -5.782518 0.48926604 6.21036 -6.4788013 1.3716319 -6.2728267 3.2752025 -1.344897 5.47865 -0.15834358 10.687568 -5.7395906 5.7040105 -9.152801 -6.7783375 4.9869795 3.200201 5.8821945	CDP-choline(1-) is conjugate base of CDP-choline(1+) arising from deprotonation of the diphosphate function. It is a conjugate base of a CDP-choline(1+).
2088	1.2284904 4.8359466 -0.013253152 0.6826525 0.062412888 -4.830714 2.265464 4.8240933 1.2046221 4.5403485 2.63047 -2.275766 -1.281498 2.159916 -1.02387 0.06970152 3.5340903 0.20374897 -8.04101 3.864793 -4.9533305 -4.7325583 -5.0027895 -3.3199408 -4.71057 1.9617974 -0.5653112 4.3223405 -1.7372854 -1.6855061 -1.3047849 1.1245261 3.277117 3.4566464 4.3614345 1.4672425 1.488209 3.6097133 -0.6112829 0.5493922 -2.9032152 -0.12452172 -1.2691231 -1.598587 -6.0821977 1.7887928 2.5895264 -0.07484114 -1.0076915 -0.11691061 3.0269673 -0.5428104 2.9437613 1.535646 3.900345 0.12090078 0.6201138 -0.30602962 -2.6602075 -4.4580193 1.1172185 -3.0386875 5.2233157 6.553212 -0.3930879 1.007156 0.16840807 0.46958184 2.4237552 1.0227667 0.39033866 3.1934278 -6.742726 3.4358816 0.6969955 0.5378726 -2.8726792 2.908518 1.1249996 1.0469052 -0.9413534 -1.169902 -0.3448156 1.4887466 -1.1165749 -1.2425772 4.9943614 2.2610111 5.273599 -0.7193737 -1.15281 -0.7801845 1.0589708 -0.33335972 -2.3404994 0.36574712 4.5511956 -1.5256971 3.2824106 2.3235302 4.4713187 4.2815228 -3.4137318 -0.938952 -1.6140748 -1.2698352 0.66675127 2.8801808 3.5113018 5.626752 -4.8041887 -1.1253393 -1.5485953 -1.1603472 2.4343202 -1.2302186 -1.3291047 -0.9124705 2.0973241 2.6298504 3.2642329 1.3339365 -8.975317 0.50776553 -0.5247275 -3.583846 5.150335 4.8065424 -0.86601204 5.4246964 3.472616 0.21704303 -4.188203 3.7215219 6.729615 -0.663704 4.530818 0.66078174 6.7735963 1.7847298 -1.3681464 1.0444449 1.2223969 4.211117 6.6390033 -7.1249566 -3.6889713 8.205158 -6.40231 2.858959 5.203245 -0.4801756 -5.829761 1.54364 -2.463097 3.7775466 5.998847 5.9903674 5.4588146 -1.3336763 -1.7255282 1.2470957 -7.049625 -1.4106743 0.3059613 -2.7802525 8.299365 2.4181008 -3.1755707 -0.9103147 2.6209362 4.5954385 3.2735233 -1.3944952 -0.0872028 -2.6844652 8.19065 2.7126482 -0.5392809 -0.4693948 -0.20347635 -1.6911805 -2.803094 -1.1655352 4.4529934 1.7849836 1.8108871 -1.0819907 1.0427064 -0.83048815 4.5720367 5.665672 2.1619463 -2.4267504 -0.4458809 4.8014393 2.3128839 -0.32805336 -2.2510014 -0.33010712 -4.1346574 -3.216951 5.1662965 3.037346 2.1155553 1.0142101 -1.0341539 0.14850049 2.8265855 4.066683 1.2193817 2.092594 -0.39950973 -0.4911558 0.3357314 1.4488405 -2.6922004 2.7298052 5.3657894 0.5336142 -2.0720005 -2.0940192 -0.7160918 3.2320552 -4.971146 -4.285232 -3.2688212 0.85838556 -0.74941325 -0.19213958 0.21456587 3.614214 -1.651405 1.815162 -2.1065583 0.13433328 4.0280805 -1.1811604 -1.7814556 -1.5972109 0.4825904 -0.33260265 -0.83961 -0.372981 4.0810595 -0.2860192 -1.4080714 -1.2484962 -0.19333693 -0.45934537 2.5512323 1.6702912 1.3580852 2.7729762 -0.056132745 1.0949974 0.08913438 -6.163759 -1.2952492 1.216429 -0.48322248 -0.61982054 -0.44514766 -1.2593665 3.7175326 -2.2364924 4.043999 -2.5915031 1.8968173 -1.8852968 -1.3058397 2.597586 2.998882 -3.8243957 5.17835 3.862997 -2.581398 -4.288205 -0.85643256 0.27757344 0.7755527 -4.0692487 -4.818961 -1.7303616 3.067811 -4.6359644 0.7170805 -1.4709684 1.313531 0.68872637 2.790382 -3.3702562 3.3413565 -2.334471 0.23446898 -3.89882 -1.1712147 4.367145 3.6651342 2.587547	Alendronic acid is a 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups. It has a role as an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor and a bone density conservation agent. It is a 1,1-bis(phosphonic acid) and a primary amino compound. It is a conjugate acid of an alendronate(1-).
53356709	-3.315796 16.148441 9.507411 0.24192886 2.0425513 -40.959625 3.9132094 -1.220985 25.51896 7.5457754 -2.6953552 -11.248411 -20.264553 16.812626 10.677231 -5.422985 10.688386 -16.031233 -49.704464 23.01054 -11.03012 -28.50818 -21.693398 -9.981507 -19.910234 5.659365 3.5255427 11.325003 3.6638503 -10.6015625 3.9116776 -2.2551138 6.762126 17.342901 35.71851 -1.3624526 -9.905241 19.783857 4.2731714 -0.5872104 -24.28996 6.2618375 -4.4159865 2.9412303 -5.5322433 1.398289 -1.8071042 13.603333 -1.8231683 41.932205 13.386149 -5.912119 19.2928 0.7932446 29.792175 1.2700348 -8.340419 18.019962 -7.5165076 -3.6683905 7.5984364 -15.421265 0.31003898 11.29969 -10.704897 -2.074872 6.7339597 8.987297 -3.1280437 -16.93671 1.5269353 9.65169 -16.156256 10.050648 2.1509876 -12.713481 -31.615557 24.14705 -3.8411984 4.087528 -15.127476 -14.509275 -9.498769 4.612095 9.29995 -2.400096 19.493713 5.5105033 14.235025 -8.030335 -1.2420381 -2.4678535 -1.1251758 3.795618 -1.6897231 -11.331204 16.775234 7.1895857 0.25025022 -7.18506 18.068237 -0.9823758 -27.216532 -0.3976054 19.677885 9.671568 0.5152817 5.0511246 4.2031684 6.9883003 -13.355049 13.190893 10.875276 -5.5501046 29.615023 -19.078592 -9.861184 8.559659 21.450882 15.4437895 20.15182 6.3136816 -25.132856 -7.3315306 10.551683 -39.504147 29.79348 15.138739 -25.448715 15.36922 -1.200201 6.995477 -21.169844 29.880396 43.756214 10.262173 12.561044 -6.416859 27.443321 26.711632 -17.443863 1.2178738 9.139364 7.0188694 44.43832 -12.158982 -16.75448 30.983047 -25.196838 5.643801 20.389193 8.08331 -18.550629 6.388493 -1.5599079 14.281328 36.45002 19.602568 37.90147 -8.599595 -34.782978 2.9188762 -15.731614 -0.94898635 11.767998 -4.702483 57.718544 13.549303 -18.657278 -0.5887028 15.831032 21.796452 16.104723 -6.627417 -5.9824514 3.501357 23.434818 22.138578 -4.9565635 -1.2572057 -22.649567 4.8853483 -20.03362 -0.7167675 2.6861148 -8.375518 8.925114 -18.155727 5.777323 -3.461799 12.688579 10.842265 3.8526683 14.186991 1.4686124 16.325935 2.5202296 2.0083878 3.6037974 4.081534 3.3175218 -2.0568893 11.226356 25.795113 11.846325 -2.290974 -7.030295 0.8976833 -0.9941993 17.14659 4.89403 -4.5218525 -17.084425 -8.378115 -11.510686 16.095108 -3.8510292 1.5586208 10.138891 -14.732866 -5.482905 -5.2166286 0.8274118 18.999416 -7.0875807 -20.993704 -19.800802 4.0384254 11.39107 7.186549 1.8139161 4.9321203 7.6063232 5.0656886 -6.1129875 1.6844004 24.269993 -0.96273506 -27.012957 -12.111927 -8.721993 -5.54678 -2.4035757 -2.5665255 18.083986 5.8695664 2.269446 -14.790998 -4.1887 -4.250253 5.974471 6.585357 -13.911394 11.3260355 15.667743 18.457115 -0.97680634 -30.513117 -14.865029 7.9674373 -16.124655 -12.119982 6.3386774 -0.8351291 4.1207557 -9.256436 15.355996 8.785991 17.670837 -2.357617 1.7800031 2.5768347 0.86062163 0.43109512 31.364033 30.491426 -1.4930421 -14.15818 14.2125635 12.321864 3.842667 -8.124535 2.596244 -0.9439765 19.840017 -17.642202 -12.534084 -9.973781 24.30308 7.748678 6.4149103 -10.403118 35.01283 -1.7309831 9.682764 -27.254644 -3.8893328 -8.279089 16.02457 7.6161327	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a branched mannopentaose consisting of alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannosewhere the mannosyl residue at the non-reducing end has two further alpha-D-mannosyl residues attached at positions 3 and 6 respectively.
9909190	0.83704454 8.437501 -3.7617574 -3.5973413 -0.54034626 -8.477957 -12.259851 3.9716651 -6.341131 6.166328 11.149367 -8.770177 4.4439635 10.325167 6.824034 -4.06303 6.970832 2.6109116 -11.634605 6.5389814 -4.1736608 -4.0542665 -1.5572459 -9.246877 -1.1340886 -0.4372497 -0.6833394 13.008654 -4.514792 -11.24096 -1.8106055 -1.587839 2.7647033 5.2718186 3.6515927 5.6470323 5.3266897 3.626421 0.16210938 -0.69387645 -3.8353453 4.5661316 7.841224 -7.6734967 -2.1831791 -3.2989786 10.314587 -5.1970286 -2.827169 0.28951836 11.223417 -0.9070772 3.197754 4.3535686 -5.075543 -0.13408533 -5.292041 -4.386714 -3.2892694 -0.32956392 0.6464392 -0.71755016 -3.2913084 6.3196383 -2.7364633 3.6297166 -1.5119787 -0.20650095 -2.4276438 1.2292749 1.1122702 3.0227704 -4.8486123 -0.067043215 -3.6626937 -2.543601 -6.0952635 9.113509 9.515028 11.749912 5.067891 -3.9315495 2.0786924 4.7742066 -4.025824 -3.206067 -0.28533798 -6.262027 9.9817 -3.1626678 -0.8232666 -10.651325 -0.38306102 1.325492 2.6980462 1.5688074 1.4150313 -1.609351 -12.640444 0.57635754 -2.530991 -7.179188 -5.511061 -1.4103605 3.005093 4.0402837 0.10633314 -8.671009 1.5233374 3.1617618 -2.9789336 -2.8142855 -6.103992 -7.277452 7.8975167 -4.0195317 5.5741034 3.5640988 2.2554343 10.3701725 3.127509 -3.24195 -2.937399 -1.2664202 13.408684 -9.531363 6.650699 7.0632596 0.0498297 3.052163 5.5451813 0.12918746 -11.290202 -0.4460119 8.154341 5.5003433 -4.7322707 -8.510517 2.638401 9.196071 -3.032439 2.5133977 2.214836 3.22695 10.976619 -11.18938 -7.0557327 2.439697 -8.235494 1.5000068 9.221406 -9.684288 -14.357098 3.8852172 1.1209948 -1.0030034 0.50988555 1.2386154 2.12242 -9.150125 -0.0055857897 -0.26726282 -3.0381138 -2.4165275 5.7580085 -1.5153158 11.395792 5.95214 -5.12395 -6.253566 -0.47909316 0.33803973 7.447381 -1.1242908 3.324579 -4.1560893 5.4556785 -1.504992 -8.077438 1.3299305 8.88276 -0.88897574 -8.4536295 -3.9050956 3.9824092 1.1499656 -13.848156 3.8632388 -3.4355946 -0.18968943 12.645121 -2.2997751 -0.4862433 -3.7788107 -3.616029 -2.515114 8.432206 -0.46103734 2.4353447 -1.1083262 3.8916206 -10.455938 2.712684 4.1296 1.5017794 2.2847276 3.4369035 -6.335493 10.678015 2.8442552 -1.8458065 12.970612 3.5262725 -0.6239959 9.89378 1.066405 -2.9984045 3.609339 1.6115353 -3.8363206 5.812041 -10.139742 -11.424616 -5.3177195 -7.9140534 1.7364374 7.4955635 -2.136605 3.1491604 -0.9504051 2.8357172 15.328036 3.9115248 -5.62559 -3.0955095 -0.94117886 -4.5683026 0.1189768 -0.24874324 -5.141655 -0.5913865 -7.124376 -4.610949 1.121268 -4.545405 -3.6742706 4.1487236 1.8700827 -8.321904 2.60873 2.324719 8.888681 6.296239 -2.0829554 -4.720516 0.8151335 7.8331504 -4.106831 0.85438585 -10.791905 -3.7068694 -4.038428 -11.539854 2.0304503 -9.737139 -2.2363176 1.4052781 0.77168626 2.4490368 2.5056741 2.6980536 -2.917557 0.89589703 15.75444 11.166051 -6.0523157 4.2043347 12.843686 0.22045767 -2.5419226 -13.13382 -8.788908 -5.879072 9.374542 3.8399506 -3.3497508 3.0760772 -0.32759282 6.4889574 2.4618652 3.2632937 4.0574703 10.325884 -0.7495636 1.4096146 -7.596733 3.5473797 1.4642395 3.1505766 8.543757	BMS-493 is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It has a role as a retinoic acid receptor antagonist. It is a member of benzoic acids, a stilbenoid, a member of dihydronaphthalenes and an acetylenic compound.
5320945	-3.9981189 2.0506697 -1.660496 -2.30163 -0.08202204 -8.45829 -5.849751 1.4739575 0.8356927 0.83416384 9.5415 -10.120778 0.025311902 15.045373 8.684303 -0.017873215 6.4041243 -0.2463744 -13.839884 6.8185167 -3.4973373 -5.9769 1.5683831 -6.0024595 1.4050268 -1.4164562 -1.6369457 9.91958 -3.0496576 -2.031712 0.85123134 -0.57487065 5.364012 4.725357 1.3115983 4.778806 -0.29659846 2.6330726 2.0408137 -2.6673484 -0.36021107 2.6440032 -2.4336865 -8.797547 4.3666744 -4.3738155 8.969834 -5.778537 3.530099 8.208635 6.889344 -1.1802744 3.3885763 4.9385986 -1.389209 2.87171 -6.5444365 -4.6943216 -4.074477 -2.3971374 -3.9369974 -3.321292 -3.3286529 2.819307 -0.26060724 -2.4213896 1.6000891 2.2067628 -0.83582836 5.7634687 3.8846765 -2.802066 -0.85187256 2.0478857 -3.1668012 -4.913105 -8.351387 12.827063 8.874051 8.742303 0.20722263 -5.8928056 -0.33492428 -0.27265903 1.9173934 -1.1288685 -2.1956336 -3.9309032 12.131476 -4.5290966 -2.3874843 -7.268182 0.29679662 -0.24488346 3.7966545 1.4817383 2.6764123 0.21698037 -3.7760205 0.41771653 -0.46292987 -8.908417 -8.390223 -2.6288419 5.413018 2.9455407 0.16379105 -6.6457577 2.937615 -1.0074859 -5.7663918 -1.5475981 -4.02049 -0.3529098 8.320052 -4.0464363 0.91784406 -1.7915184 3.0026422 7.420521 5.6135707 0.63231045 -5.2955337 -2.5642474 8.8409 -8.083938 6.273688 5.2312527 -7.095301 2.5222168 3.0710387 1.8242183 -8.974327 1.2019225 11.518465 6.636432 -2.2437527 -3.8078005 3.9815762 9.358549 -4.6077747 -2.8009813 -3.3591223 5.4133973 11.290724 -7.485624 -1.5503143 0.4306512 -6.2345386 1.0305421 9.349015 -3.2265618 -15.927009 3.7938433 -4.502942 4.4486017 6.995956 1.1973592 0.76852906 -8.850409 -4.3509126 0.7500165 -1.9746042 -3.6606977 12.014593 -4.2939916 12.113824 6.2793097 -2.765619 -4.6516614 1.5148952 3.3070402 6.611748 -3.048891 2.0574563 -1.1127067 4.830627 1.6167532 -4.915385 3.1367078 4.304844 -2.1606352 -9.262592 -4.1660504 4.3615236 -3.2358224 -6.6656256 4.502379 0.02070314 1.6278596 4.464045 -1.918742 1.7188809 0.46775666 -7.1562505 -0.73836607 3.7736921 -3.276238 -1.6999242 -2.2132926 2.0981956 -8.001756 2.915771 3.5508308 -0.7793185 -0.3153341 -2.29406 -1.5075943 4.908828 2.5672338 -3.5816922 6.301704 -0.035824046 -0.56695515 4.385298 1.2901603 -1.3816578 6.413583 -1.2464172 -4.2149596 2.8756807 -8.8640175 -5.914082 -1.4356229 -6.0813336 -2.2312627 9.258188 -3.2448223 2.260038 -6.2476482 4.5142236 10.307456 2.0607288 -3.0912795 -4.7743196 -0.15868524 -2.755922 0.7774346 -0.94911486 -3.11433 0.75170696 -6.4172087 -4.9853144 -0.5055298 2.2688076 -1.6409955 4.391567 -1.0753369 -2.8326573 1.6709775 -0.18746959 5.7193108 5.687857 0.4899496 -4.238606 -0.9574178 2.175945 -7.122648 2.2877643 -6.5613527 -1.2736752 -6.6503005 -5.7785816 5.524375 -7.6159515 0.30165526 -1.412977 1.1436526 0.40076476 5.8095846 5.0739484 -4.2729225 -0.13346346 11.411189 10.774759 -2.1969728 5.4668474 5.6565595 3.729191 -1.4492443 -10.897701 -7.4446893 -7.5036473 7.270744 7.004776 -5.968095 4.542202 -0.11393185 8.151938 1.7031032 0.41598263 1.1041348 8.81578 -2.74485 3.1530411 -4.77865 1.6029449 -2.4165175 2.8084404 5.45062	Rhamnacene is a dimethoxyflavone that is quercetin in which the hydroxy groups at the 3' and 7 positions have been replaced by methoxy groups. It has a role as a plant metabolite and an antineoplastic agent. It is a dimethoxyflavone, a trihydroxyflavone, an aromatic ether and a member of phenols. It derives from a quercetin.
82229	2.1097775 0.68059266 -1.48068 -0.9330765 -3.1247451 0.19735025 -0.2726148 0.22535935 2.1244648 2.5767937 4.1795564 -3.2884214 -1.7490604 4.451363 0.8256002 -0.32595563 6.4573717 -0.8011388 -4.1438813 0.8994085 -0.44020498 -5.349749 -2.7710028 1.4173663 -2.4834213 0.48000556 0.0401994 5.7007003 -0.63081825 -3.9945571 0.7249884 0.22077933 -1.156529 3.0851939 3.9839344 0.18015787 -1.2539519 2.3062937 -2.2805064 -0.5221422 -1.8084354 2.7045112 5.5574455 -2.7805073 -1.5182014 -0.0018869042 -0.11220446 -0.09802138 -0.617754 1.5951056 2.1498632 -2.8915222 1.4014784 0.6307631 -0.094576135 4.6282263 -0.61959696 2.8750157 -1.2141296 -0.30508924 3.6874986 -1.2870181 -1.3790678 5.5881944 -2.7438264 -2.3335993 2.1354742 3.2390418 -0.027366579 -1.2499804 -2.9504862 -0.2514623 -3.518993 -0.33994925 2.5809333 -1.6668453 0.43029073 3.6583261 2.339534 3.0033762 -1.3369052 -0.9059251 -0.7419336 4.209608 0.55499685 -2.0875635 0.58374953 -2.692775 3.9372642 -2.099379 2.1559038 -0.17110667 -1.8825121 0.5377998 -0.84234893 3.3494272 -0.05225953 1.6253376 -3.0634828 -1.6930557 -0.113589525 -5.171403 -2.6129055 0.6843092 2.64768 2.6960628 -2.7372365 -4.7581835 -2.178989 4.280431 -3.9732385 2.4350936 1.2722368 -1.4489975 3.3738241 -2.1011908 0.48630103 -1.703378 1.9708263 4.3042254 0.7430716 1.5563438 -1.3751808 -0.8224647 3.9277463 -4.3789725 3.5810034 0.5436801 -0.8437848 4.0217147 0.9481734 -0.12865072 -3.8391044 0.611293 3.8383143 1.3511131 2.114673 2.0411305 3.7001956 4.092979 -2.3271723 -0.79631 -0.31185743 1.8065996 0.2872343 -2.132557 -4.311286 2.245113 -1.258285 -1.3062983 -2.4359438 -0.66262597 -3.9417348 0.59898835 1.779552 -1.0733304 1.4520723 1.6698949 2.5112147 -2.30138 -1.4668877 0.8699147 -2.6101983 -1.0732375 -4.575927 -0.022598952 4.2045465 1.7476214 -4.035293 -2.7341542 0.5808294 2.6781492 0.11382459 0.04421273 -1.8311464 -1.538235 -0.7244562 3.2057886 -0.6860464 1.0966941 -1.8469304 1.6372707 -3.4500136 -0.03555286 1.6604532 0.0898676 -3.5644786 1.8866879 1.2822574 0.6524365 3.4773202 2.328359 1.3533498 -3.1408563 2.6550765 0.400263 2.9749877 -0.700186 0.6131665 0.87376684 0.83157516 1.2558413 1.5714976 3.6526291 1.0792382 2.0456076 2.9337425 -0.6205725 1.802384 2.1438816 0.11704789 0.39439592 -2.176272 -2.874478 1.9778273 0.05505666 0.9318014 -1.1257756 -0.7572786 1.826644 2.1953654 -2.7754753 -2.0216758 -0.39184046 -0.81331825 -3.2814763 -0.0912087 0.39767343 0.606069 2.473148 -0.013644412 1.1612823 0.84791243 -2.0542233 0.16250677 1.4934099 1.3381231 -0.7375666 -0.8294466 -5.2837925 -1.5654353 0.37913972 -2.495713 1.2465037 -3.6145346 -1.4462891 -0.0148213655 3.293544 -1.6261584 -2.3448942 1.231409 0.4692999 -1.352676 0.06887214 -0.7540643 3.1424854 2.4182348 -1.1023895 1.3589036 -0.66237 -3.121956 -0.050250106 -3.1057775 0.8251605 -2.185405 -1.846293 0.90887594 -0.23875792 2.0904105 -1.6077068 1.2542245 -1.0270653 -1.0508476 4.581874 2.6616776 -0.62309337 -0.45762345 1.5120915 -1.564074 -3.2987514 -5.392005 -1.9509629 -0.7261864 0.88368976 -0.11775431 -2.1971571 -4.591605 0.77530295 4.9128385 1.7368696 2.6502738 -1.3192531 6.27973 1.846687 -2.3018444 -4.849624 1.3535242 -0.86329734 0.476406 3.0076993	(1R,4S)-fenchone is a fenchone that has (1R,4S)-stereochemistry. It is a constituent of the essential oils obtained from fennel. It has a role as a plant metabolite. It is an enantiomer of a (1S,4R)-fenchone.
25244632	2.356377 9.126973 -2.0164557 -3.003864 3.0531073 -15.069579 -4.038123 2.8844836 1.2236378 7.048276 4.0450115 -9.413584 -4.8726053 0.5978927 1.2720387 -6.0397983 0.91895145 -5.793454 -17.047075 5.680507 -5.209035 -8.829069 -8.105269 -0.8530962 -5.905464 3.9420223 -0.6559019 3.0457387 -0.5512329 -6.377836 0.065633446 0.0343202 0.23066863 6.9983535 11.912669 -3.1331909 -5.755454 5.4095354 2.4009776 1.258957 -10.643737 1.5674295 -4.341216 -2.3768516 -6.887954 1.1592879 -1.6274797 1.6060966 -5.7608438 8.825984 7.314003 -3.115489 5.306437 0.9983772 9.353094 0.7260145 -2.160597 1.3607817 -8.182567 -4.6292315 6.809703 -4.907841 3.8833215 3.3154368 -4.292683 4.6690125 4.607995 5.453606 -2.9311094 -2.6540408 2.7659502 4.519332 -12.144438 -0.065974094 -2.0937266 -2.7871568 -7.7762184 2.9305792 0.27984294 6.743583 -5.7185183 -7.162453 -8.646528 4.432427 1.6659968 -2.2169142 7.116868 2.6637344 4.292526 1.3610896 -2.05879 0.07570636 -3.2171516 0.7038125 -4.496127 -0.9428003 5.7472954 -1.3724979 1.1940717 -1.4681821 9.666597 0.7870861 -8.773352 -0.6906396 5.352833 -2.9075103 3.412679 -1.0399404 1.2346095 2.4618344 -7.113127 2.5447032 1.3181471 2.2047322 13.143326 -4.5749383 4.3529935 0.037260517 5.9120016 5.043463 7.6820445 -2.2165072 -9.462549 0.7268894 -0.107605666 -9.486591 10.108231 7.2003045 -3.0452542 4.4146996 5.2916775 2.0292675 -3.7508254 8.522736 10.377324 0.21945101 5.021121 -1.5028024 11.554817 5.1079226 -0.027865661 -3.099992 2.3017263 1.143614 10.959379 -4.0342693 -2.6946735 11.509703 -10.028803 0.81053185 6.550586 4.347026 -5.941509 -1.8974963 1.0232108 3.4778707 13.661335 6.5561256 8.507162 -3.4200852 -8.532012 0.8699165 -2.930386 -2.391164 5.0080833 -5.315005 15.79899 3.4292226 -8.091822 -2.8967004 1.9092205 8.2973385 4.872441 -0.8274882 0.2597804 -2.5120893 6.5867434 5.7800865 0.6064144 -6.240465 -5.2751684 0.80268335 -5.9809523 -4.3627167 1.4971427 -2.9273095 1.7284822 -5.370582 6.3384924 1.1632015 8.3460455 8.348291 0.6065654 3.6404898 -6.354586 3.584995 4.41111 0.96947813 0.016764 -0.06818934 -3.6975396 -4.6991024 3.6990623 9.1351795 2.3086782 -0.5133062 1.964206 6.5658236 5.709608 9.537745 -0.094543934 2.0260038 -3.536059 -2.3106482 -1.7778733 3.5518103 -0.44805765 2.9781098 5.9967537 -1.144784 -1.708812 -7.2080293 -1.1310415 5.752257 -2.9082115 -5.5256224 -5.752705 -5.430096 -2.6103864 2.5372186 -3.3196297 1.9166867 -3.604945 2.159608 0.5295053 3.3539352 9.03715 -3.9771538 -0.3596971 -3.1370673 1.2003055 3.096869 -2.0931838 0.016812459 3.2181952 -2.6671262 -0.8651494 -0.7502051 2.5958397 -1.5334486 3.36155 -2.273346 -4.750288 9.553864 6.098378 10.989136 -0.12512952 -10.211845 -0.48568672 1.1705453 -1.9297053 -3.3053253 1.9631761 -1.8088156 6.357145 -0.46421543 2.1063952 6.3887777 4.487771 -0.30970576 -4.576152 3.787242 4.325211 -2.9834042 6.013502 4.9561787 2.3644724 -4.3297834 2.9755113 4.215317 5.8518357 -7.6848097 -0.7486969 -3.1360474 5.985187 -7.1984086 -0.8540747 -3.6461625 1.0162141 -2.6443524 5.16019 -4.872936 5.844029 -1.0534366 0.55068135 -9.093292 -1.0871916 1.1129032 6.2269917 5.540945	Streptidine 6-phosphate zwitterion is zwitterionic form of streptidine 6-phosphate having an anionic phosphate group and protonated guanidino groups; major species at pH 7.3 It is a tautomer of a streptidine 6-phosphate.
5353	-3.7790024 5.335191 -2.6320949 -0.5478876 2.5974083 -4.4224715 -6.8234487 1.5085444 -2.902301 2.4462454 5.2463984 -7.548006 2.190593 11.212711 4.5745516 -2.15812 1.4661659 1.5388598 -10.349939 5.0514402 -5.0062556 -0.15498956 0.23711142 -5.339513 -2.5667362 0.03253062 -2.9945698 5.8497834 -2.21033 -3.6376998 -0.2788505 0.5969518 3.6215878 5.1861796 2.1308522 3.321159 0.70698 3.069649 2.0305567 -1.9571493 0.8617549 1.4598445 -2.0054667 -3.6175067 -1.8934313 -4.6467743 6.9187284 -3.7819047 0.8782998 2.4063363 5.2581477 -1.1968977 3.739557 4.12554 -0.50478005 -0.6823351 -2.189073 -4.598449 -5.463684 -1.6766325 -2.8917856 -0.05299461 -0.14275563 2.6991684 -2.1492066 -0.20785609 -2.259843 1.1590223 -1.5498233 3.0949786 0.7537757 1.7309208 -3.3449938 -0.8342802 -2.5075896 -0.5086185 -5.661671 5.93542 6.673401 7.1155853 2.172788 -3.0386581 2.3813126 2.182668 -2.3441474 0.3127236 0.7968885 -1.9048951 5.6270933 -2.5049074 -4.0487514 -5.1378307 -0.11819951 0.1614445 0.9692342 1.2694228 0.79682034 -0.67573535 -2.9682117 0.3797036 -2.287626 -4.0928407 -4.421158 -1.6411037 3.8436604 1.2932906 2.585316 -3.9658055 1.1566019 3.4947195 -3.335234 -2.7485938 -5.223131 -3.6293957 5.497744 -2.792401 4.3606935 0.37487358 2.5990355 4.9271913 4.4545236 -1.64343 -7.0344195 -2.4123704 8.328308 -5.723659 8.6186695 2.7142346 -0.189742 3.2716482 4.6211915 -1.310383 -7.212848 1.7245743 7.6913733 3.0675359 -1.3277416 -4.8232746 2.741791 6.5611863 -3.7595859 -1.2520481 0.83270276 5.6185703 8.376686 -4.0421863 -2.0577283 1.6248876 -7.9140434 1.9932956 7.000049 -3.0202992 -13.074441 1.7821267 -1.9772099 -1.2000165 3.5228827 0.17947914 2.082441 -7.656567 0.19671538 0.58011955 -5.2290654 -2.1057954 6.389141 -3.9923851 7.4415317 4.078203 -0.24577826 -2.3194149 -0.44147307 -2.4506366 5.7623053 -2.648541 5.3538065 -3.546631 3.3177383 -1.0098981 -2.0681968 0.8174816 5.6032653 -0.28078076 -1.4876888 -3.8151255 6.750498 -2.197621 -7.6052394 3.3121572 0.73884654 -1.1878036 9.440626 -1.0033773 -0.95225805 -3.2015085 -5.003307 -1.4119534 0.45153597 -2.7672062 0.5222546 -2.2840867 2.9035854 -7.208313 3.0902653 2.7053847 -0.17338127 2.7543364 -1.5529757 -2.5444827 7.235825 3.0228214 -2.1166048 9.306341 3.462884 3.957484 6.0031843 3.9010828 -0.38540274 5.329859 -1.8884087 -2.6814418 2.0978801 -11.845023 -5.566575 -2.72432 -7.7752805 -0.9323921 7.035445 -6.168582 2.6917908 -3.801988 -0.81869555 9.0219145 1.7697455 -4.6904697 -0.48882058 2.1350574 -0.63350123 0.47563905 2.9973035 -0.11298125 1.7852082 -6.598025 -3.058869 -1.3460114 -0.64153886 -2.0280907 5.0913196 -0.23873329 -2.4256613 2.3531575 1.197922 4.7333584 5.2115645 0.3851154 -3.9559662 0.91438216 3.1394887 -6.508625 0.1925337 -5.742401 -1.2021714 -3.2055466 -7.1558485 4.268782 -5.7039866 0.36535877 -1.9031019 1.6663883 0.9353572 4.3410196 1.0072763 -0.6039564 2.4916823 7.530572 9.425403 -5.1263866 5.342367 4.261173 1.761581 -2.4905572 -6.591223 -7.086511 -5.376038 6.1449223 4.7804723 -2.8898883 3.6477427 -1.0769475 4.208544 -2.8199134 2.359044 1.5742311 5.6788063 -3.9698465 1.8838507 -2.206173 0.08938113 2.4269433 0.7786408 2.6445827	Sulmazole is an imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent. It has a role as a cardiotonic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an adenosine A1 receptor antagonist. It is an imidazopyridine and a sulfoxide.
439357	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	Alpha-D-galactose is d-Galactopyranose having alpha-configuration at the anomeric centre. It has a role as a mouse metabolite. It is an enantiomer of an alpha-L-galactose.
761520	-2.5663147 4.068956 -0.6101494 -2.7347417 3.3273575 -5.7055345 -6.8580594 1.5651658 -4.3544316 3.2524486 4.433107 -5.683096 2.5304768 6.849659 3.8075254 -0.9774861 0.4615206 1.4837589 -6.2843275 4.2812977 -4.2194095 -0.5568135 -0.88237476 -7.0896935 -0.50321597 1.1993177 -1.2171628 7.4469705 -3.2211058 -3.4860833 -0.47996214 -0.6832111 2.6728249 3.506886 -0.17412224 3.6255603 1.3237172 2.0354242 0.68183196 0.5511102 -1.4384744 1.5694369 3.5943294 -1.0652865 -2.508195 -4.7821193 7.0029674 -4.3835907 -0.8201182 1.8904223 5.611556 0.12732822 3.7656593 2.4493961 -1.1658682 -1.3920465 -1.6246182 -3.710367 -3.4774528 -0.33191383 -2.5613208 -2.5394044 -1.3307053 4.0030055 -0.6397485 0.34972534 -1.9171402 -0.8567861 -1.7178295 2.5088603 -0.49877596 1.7617247 -0.83652484 1.6890593 -1.934089 0.3139142 -4.532337 3.952807 3.081479 4.2635655 0.93063074 -1.5080464 2.3823378 -0.82400817 -1.523661 -1.0387453 0.58418596 -2.2778068 5.735429 -1.79604 -2.7411795 -3.7756732 0.84858304 1.0119491 1.4835141 -0.64611316 -0.8196091 0.2517117 -3.697792 -0.52715766 -2.7325497 -0.85999346 -2.881356 -2.8515728 1.9520848 2.0350292 0.68438435 -4.3129277 0.6396367 3.6707737 -2.2742162 -4.6846395 -5.5123024 -2.5188944 3.6917803 -3.5629203 4.290094 1.8042866 2.1330025 3.3859816 0.93459284 -0.49410677 -3.8847146 -0.48903129 6.69926 -5.553019 5.3199363 4.3303676 0.5097635 0.75026804 4.3591166 1.6590657 -5.0047774 1.9115196 4.788376 3.00091 -2.3524 -2.6323025 2.096724 3.7893276 -0.978001 1.3577194 0.56553245 2.8244886 8.1815405 -6.754839 -1.0115927 1.8330575 -6.3780665 2.9218235 7.7819705 -3.5706406 -8.261901 0.9909154 -2.3555713 -0.153808 1.2131996 0.51220655 2.3552947 -6.7046766 -2.1498587 0.21056716 -3.255721 -2.9168653 4.827597 -3.0931182 8.405959 4.124204 -2.5230234 -1.8422605 -0.18478508 -1.9572247 5.0565567 -0.2546343 3.1882813 -4.410809 4.1994257 -1.0665329 -5.68575 -0.60422665 6.3016047 -0.6927019 -3.6680794 -2.282906 4.991525 0.75976 -5.6504493 1.0644052 -1.7681721 0.26293415 7.7255297 -2.1396358 -0.70220065 -3.0998652 -4.0664477 -1.2488642 0.16216026 -0.7239548 1.368944 -1.9618944 0.7090144 -8.275034 0.7815287 2.1620042 -0.44699362 2.1728601 -0.24543476 -0.511881 6.450842 2.258475 -2.0178347 5.6383667 3.4988713 2.1827137 3.4958236 2.3660061 -3.9685895 3.0940483 -0.2819137 -2.599633 3.2292583 -8.366304 -6.0827036 -1.7395215 -6.958967 1.8819897 5.8355994 -2.7198114 0.8811187 -2.9980268 1.2430193 7.598422 0.846329 -3.5960646 -1.6086397 2.4445627 -0.7821894 0.5375552 1.8784052 0.9002405 0.7214204 -3.9110625 -1.8673362 -0.52928483 -0.1361056 -2.7912183 5.3015428 -0.94556624 -4.3098583 1.2166082 1.6678858 3.772791 4.0151854 -2.1012592 -3.4919426 0.13950385 3.793746 -5.1241655 -1.4330094 -4.5618906 -0.7878764 -1.830148 -5.8060336 2.6662924 -3.9453578 -0.71449983 -1.0658588 0.62809867 2.3235896 4.23786 0.48722494 -1.6347802 3.0184088 7.0750804 9.962464 -3.9851863 3.2920885 2.817484 -0.12804517 -1.0427827 -4.819349 -7.241153 -4.8162584 5.925888 3.8628166 -1.0177677 4.718074 -1.5233326 3.1532428 -1.233577 3.479192 3.2314708 4.8672333 -2.1168585 2.7368393 -2.746617 1.115279 0.4124752 0.9770409 3.0821614	GS4012 free base is a member of the class of pyridines that is 2-(pyridin-4-yl)ethane-1-thiol in which the thiol hydrogen is replaced by a 4-methoxyphenyl group. It has a role as a VEGF activator. It is a member of pyridines, a monomethoxybenzene and an aryl sulfide. It is a conjugate base of a GS4012 free base(1+).
25246122	0.8391158 6.973258 -0.96692115 -5.9205585 -4.3230705 -4.2647495 -7.600708 2.8432152 -5.1140485 6.708236 9.815674 -8.181874 3.8866887 9.133176 2.414893 -3.3091884 5.8698545 4.753757 -11.832821 2.636311 -2.2042568 -3.861492 -1.7500894 -8.804257 -4.8778367 2.5854783 0.27869034 12.40899 -5.3493032 -5.257461 -0.63981354 -4.169764 -1.6837797 4.9214926 9.454825 7.547656 -2.43535 9.019286 -1.4184554 3.918382 1.7887862 -8.3371105 -0.33125535 -4.1078315 -4.052087 -1.2361004 0.95149374 -1.6335071 -2.369013 4.188357 8.784685 1.9782217 6.186037 7.24292 0.97525495 -3.246119 -1.8713077 -1.7560748 -0.114193104 -2.9444678 -1.3652792 -6.841651 -5.4479146 9.94743 3.8039343 0.74487567 1.942109 2.3597927 3.160862 -3.7833095 4.116387 -2.3958757 -3.3604887 2.408766 -1.5681841 -0.00227838 -5.075441 11.057044 6.9771843 7.2886863 -4.493324 -2.1511064 2.7059145 7.8314586 1.8354368 -0.13857819 -0.35480243 -1.2960908 12.209376 -7.8091583 -1.0150602 4.054942 6.751937 -2.6477745 -2.0284145 0.80962324 1.8167907 -0.0010738224 1.1883223 4.2626886 2.912013 -2.2226512 -8.637501 -2.627392 -4.245225 4.308294 2.2560031 -2.2974055 4.038998 5.3156776 -4.882866 0.38480335 -10.361805 -4.013462 1.5024343 0.85896146 -4.945427 1.3234991 6.890374 8.999177 11.654634 0.20589192 -2.2668672 -0.47175673 7.8512325 -15.616714 7.6125655 8.146716 -3.3678887 6.5583696 9.463758 -7.1012354 -5.857346 0.59822184 10.817879 -0.69622386 4.085972 0.7114383 10.520146 6.7857237 -5.7201633 0.091695115 -1.2466909 3.9984987 9.033402 -12.1942625 -5.098682 7.517263 -8.180413 -0.10742527 2.559949 -2.2400713 -14.21976 3.2833278 -2.3234735 1.5049862 2.960661 8.231959 9.652736 -4.033134 -6.731837 7.1292706 -2.2899125 -5.5037236 9.399461 -0.43557757 3.9582248 8.748482 -3.2399395 3.0980809 0.77174306 4.771604 0.13704953 -1.2473869 -0.71819806 -0.5939566 10.76251 2.1061215 -5.847595 -2.3530555 2.0751324 1.1533673 -5.714886 -3.2241087 5.890311 -0.8743421 -7.6158133 3.5892441 3.9264565 4.7926655 3.1186461 9.383481 0.29073942 -1.2932175 -1.305923 3.4952202 5.7879243 1.352915 5.101756 1.7194276 -3.0565567 -3.6761267 2.726035 2.2966967 1.1659406 -3.3792257 0.9209391 -5.5584893 3.7383623 -0.59367275 -3.1100986 6.5942907 6.1636634 -6.6576467 3.4575999 -4.5248446 -1.1566908 -2.3165867 5.13447 -3.049294 -1.4008361 3.6067278 -4.054812 4.19413 -15.600975 2.1527677 -0.17617892 -3.7532933 -2.9278836 -0.45576528 3.2293122 3.434087 2.216882 -7.5685678 2.8857174 -0.16347931 7.095158 -2.7250986 -2.9621754 -4.4022264 -2.5919795 -4.693406 -0.8026973 -3.1214359 0.42683727 1.5079596 2.2581167 -0.6705002 -3.0451858 6.925247 6.404454 1.9829079 0.39599767 0.7789689 2.3748941 -4.470278 8.08983 -5.553011 -4.466177 -6.042184 2.2273746 -6.6676445 -4.756059 -1.3604634 -0.19948053 2.1289797 5.430691 -2.4266102 4.914846 0.016822577 -3.6130052 -2.0766077 0.5331347 6.7353363 1.4521096 7.884034 2.185238 4.0711555 7.347166 -6.674912 -11.25515 -0.56035763 -7.4063272 2.7808814 8.454842 1.722979 0.6477813 -2.0401216 7.507136 5.39746 3.0257604 3.9311495 7.912144 0.43905944 4.4300966 -3.0299168 5.4002786 0.25242525 0.805333 6.7357044	Sorgoleone(1-) is an organic anion which is obtained by removal of a proton from the hydroxy group of sorgoleone. The major form of sorgoleone at pH 7.3. It is a conjugate base of a sorgoleone.
10262598	0.47144124 2.8006885 -0.9850447 -1.3507866 -1.3688434 -6.215666 -4.1285114 -1.9785135 2.4312906 2.589898 0.21107966 -1.8335404 -1.3513044 5.165726 1.3072822 0.469587 4.5245814 -1.6214565 -6.4174395 4.5622416 -1.9619997 -5.2293067 -4.0160275 -2.5164945 -3.813551 -0.06586887 0.37815118 5.5600977 0.29702812 -3.280996 1.6549858 -0.30043396 -0.061286584 3.9882104 5.5241714 -0.25362656 -2.1246898 4.490113 -0.72283244 0.42214128 -3.754707 2.6475542 2.9135303 -0.33341867 0.7676085 -4.532584 0.33591592 -0.56684077 -0.6909728 5.622618 4.630961 -2.420487 3.6160374 -0.012680799 3.3317316 1.6377969 -1.1201226 1.5722349 -1.4215088 0.2534213 1.1933572 -3.4498124 -2.1438901 4.976214 -1.6037214 -0.44248113 1.3631312 3.1948242 1.3639529 -1.3328701 -1.3974676 3.0488987 -3.3227532 0.917224 0.6568423 -3.7154665 -6.286038 5.6438403 1.9164553 4.313335 -3.2199018 -2.330885 -0.37969503 3.5849166 2.2815742 -4.375512 1.7986643 -1.8361079 6.245311 -2.2867222 -0.539904 0.67555124 -0.2090588 2.5586212 -2.0419757 0.38853204 0.78944474 0.38133293 -0.42284858 -2.518597 2.1170065 -3.880277 -5.605828 -0.863925 5.3194227 1.557698 -1.4149023 -4.7891803 -2.4209309 3.3771186 -2.2834883 0.2636749 0.25750536 0.3630768 5.0551343 -4.0969343 0.66345495 1.7722927 3.6867738 1.8986993 2.1184065 0.5458713 -2.721228 -2.0968108 4.2984004 -7.4131703 7.7078075 1.3710778 -3.1165547 3.1927526 2.477971 1.7773348 -5.5776706 5.4579806 6.6873455 2.3520997 1.8809855 0.7857559 5.247235 6.031301 -2.7160673 -0.1759102 -0.95876443 0.46227592 3.9916759 -1.8634589 -2.658228 4.1671224 -3.8751047 0.78657526 1.2291442 0.55355847 -4.2429166 2.038824 1.1539967 -0.4545607 5.422926 2.1348875 5.149479 -3.1563222 -7.077337 0.8283705 -2.054381 -1.1092687 -1.1643413 -2.2513888 8.456495 3.4898362 -5.9093175 -0.32864845 1.3882264 3.2752485 2.7472482 1.7920588 -1.2022133 -1.421403 1.9018857 5.2629066 -0.8990111 0.81731254 -1.2058792 1.642968 -4.5280848 -1.3365661 1.1052011 -2.5052814 -2.9450662 0.09318551 1.7622852 1.4408082 3.1162813 1.3143475 2.0848324 -0.24192902 0.33716184 0.16935542 3.855048 0.107088715 2.2829967 2.2804637 -0.11598249 -0.8791577 1.4713506 5.012835 1.9397815 1.5276461 1.5983322 1.2076222 1.1153473 3.891439 0.518433 -0.600893 -1.2751926 -2.7392173 -0.3543954 2.8040147 -1.0713984 -0.56527877 0.4080711 -1.6595972 1.7595932 -2.8824909 -1.0492104 2.4069033 -1.8388942 -3.4760015 -1.3076162 0.40201795 0.06764647 0.44148993 2.1085713 1.2949558 1.8642516 -0.2179872 0.011852123 1.3140042 1.40218 0.96609664 -2.6897054 -1.9204937 -2.1372733 -1.2923142 -2.878659 1.2953058 -0.8402185 -1.8482058 1.2143102 0.5165255 -1.7749754 -3.9081867 2.4897282 0.8843368 -1.8431766 1.6399968 1.4974889 3.8890991 1.6388695 -4.116553 -0.43368268 1.2746503 -3.6377592 -0.89643776 -1.7501601 -1.1124995 -2.8432856 -1.6171607 -0.3634776 0.1831312 2.4866965 0.7689932 -0.5226027 -2.6518571 0.10398904 3.2684977 4.601246 -0.88688487 -0.4040541 -1.4252481 -0.41788495 -0.529707 -5.689319 -1.9935356 -0.12648016 2.4672225 1.724369 -4.372027 -2.7277164 -2.137503 4.260288 0.36037886 0.5190724 -1.2492151 7.789358 -0.8531592 -0.20894448 -6.935729 1.7134442 -3.0386949 0.23940635 5.1687856	7-deoxyloganetin is an iridoid monoterpenoid that is the methyl ester of 7-deoxyloganetic acid. It has a role as a plant metabolite. It is a cyclopentapyran, an iridoid monoterpenoid, a methyl ester and a lactol. It derives from a 7-deoxyloganetic acid.
86289382	2.9874089 4.1345873 2.6000092 -2.485852 -2.0142243 -6.073462 0.11287066 3.4602518 -0.16655554 2.7427883 5.5583444 -3.1501174 -0.49419242 -1.4989741 -1.5181293 -2.9942496 -1.8144939 0.2907727 -4.032076 1.8851732 -6.345629 -5.378536 -4.6375318 -3.0975103 -3.7754698 2.0968893 0.8622554 2.2108715 -2.1275027 -3.9652653 -2.5956097 -3.5478327 0.24548599 2.5684397 3.4925373 2.6341012 0.20731813 3.416527 -0.37584335 4.174893 -4.120185 -1.3223083 -0.08510655 -1.6240324 -2.937015 2.827218 2.6185062 -0.80247307 -3.228267 -0.24950144 7.0937085 -0.8970529 2.7616854 2.552199 4.276586 -0.8575097 1.1100938 -1.8114964 -3.5144956 -0.9085906 1.0749518 -1.6692878 0.81521416 2.240305 -0.8644997 2.266071 2.3031185 -0.2813117 2.6360052 -0.45517123 1.106757 3.474895 -3.5730033 -0.6966218 -2.1595356 -0.46419173 -4.3947277 0.017700054 -0.22958048 2.6454256 -1.8489949 -4.5574594 -1.3670797 -0.029415518 0.2599196 -2.098937 2.5809836 4.0417337 1.935196 1.7907488 -1.1899941 0.42357236 0.2715145 0.33346272 -3.6858923 2.9605575 4.4766784 -1.6004728 -0.20205526 -0.27083325 3.33652 1.0931262 -2.9507287 -2.732706 -3.216856 -2.741086 -0.66363364 -2.4856308 1.2806989 3.1836245 -2.6023793 -2.955201 -1.7749147 1.3409568 4.562382 1.0977818 0.45792678 -1.8266703 2.7997062 0.9869515 4.364609 -1.2403024 -6.7257853 -0.62992096 0.5789181 -3.9203303 5.4934354 5.6674037 1.0931152 1.5666703 3.832026 0.45229062 -4.147632 3.0052428 3.8028126 1.2271937 4.029993 -0.66077965 6.447331 0.17086819 0.5195825 -0.25211397 -0.3934347 4.031976 5.481535 -4.7069454 0.6501585 5.3191366 -0.48728305 1.1942173 1.7651626 1.9487864 -4.551641 -3.103479 1.7062541 1.6460998 4.6495256 3.4520955 2.7505012 -0.08462925 -3.895668 2.6444826 -2.5057054 -2.9639935 0.5367993 -5.5700026 4.4430995 1.2775841 -5.8421974 2.1238208 1.4302627 3.723701 1.7570319 -1.1593729 -0.03012903 -2.1737032 5.444124 3.1441615 2.4038138 -4.354343 1.7761514 1.5017564 -3.1416612 -0.32750013 0.16178696 -0.7071041 -0.8722261 0.8497244 1.7429204 1.8413657 2.9735868 6.4472427 1.5231047 -0.972947 -3.891674 0.3887892 2.373156 0.8326997 -2.226167 -1.0138468 -6.076458 -1.0020244 2.8372524 4.03286 1.2054142 1.014218 1.4022994 1.9940403 3.1393268 4.517661 -0.6589154 -1.3383152 -0.6243379 -0.34056854 0.8015542 -0.15107626 -2.3621194 0.535129 4.4510117 1.7874947 -0.6236206 0.5221901 -2.2348497 1.7572855 -4.370697 -2.122906 -0.17494571 -0.49630135 -3.1136084 0.97586644 -0.46262628 3.989107 -2.1866932 -0.39859968 1.8768694 -1.2284963 3.5245855 -2.5059857 0.12092924 0.23121846 2.6790664 0.558416 -1.060416 -1.5613501 2.9335313 -2.2582922 -0.9259006 2.482356 -0.7046074 0.32223046 2.9641619 0.5763907 0.4918607 0.77160984 -0.61649585 0.7239073 0.68486303 -3.9262528 1.2322552 -0.68849784 1.694809 -1.4999896 1.4258028 -1.1810268 1.97149 -0.07028291 0.2848329 -0.6205843 3.060381 -2.5643432 -0.8770337 2.4614244 3.731581 0.2547331 5.859656 1.3324361 1.4516484 -4.167147 -1.6088066 0.21109664 0.95316917 -2.578002 -4.189699 -0.89699304 3.5100765 -2.3370762 0.51334715 -0.54846686 1.3711996 -0.11850405 6.5924716 0.8702229 2.29254 -3.2685518 0.73885715 -2.2324095 -2.334451 1.9734132 3.7615929 2.6868877	(2S)-2-ammonio-3-oxo-4-(phosphonatooxy)butanoate(2-) is an organophosphate oxoanion that is a dianionic form of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an alpha-amino-acid anion and an organophosphate oxoanion. It is a conjugate acid of a (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-).
126	-0.7989701 2.6366036 -1.2024848 -1.0867867 0.80995184 -3.7205055 -2.5176022 1.843076 -3.0868216 1.493562 3.963623 -3.2065217 1.9307914 3.9965801 2.1719093 -0.9715378 1.8599128 0.83980083 -4.376616 1.9358326 -1.9922674 -1.6256853 0.14803335 -3.1637585 0.015130073 -0.882478 0.31282696 3.8700774 -1.3757939 -1.3752629 -0.46490702 -1.1133232 1.4371364 1.0513946 1.0296359 2.7496073 2.0070124 0.5371059 -0.033312365 0.28148037 -0.8648301 0.30191246 1.1350117 -1.9333087 -0.60140395 -0.25317362 4.074595 -1.5876154 -0.46775192 1.3798892 3.1346664 0.6177079 0.966939 0.93035513 -1.4350038 0.10475064 -3.0119774 -2.3084283 -1.2252879 0.4432624 -1.266078 0.39928558 -0.3663268 0.37156415 -0.86602265 1.3231919 -0.1957796 0.22399248 -0.25620353 -0.41785836 1.0748061 0.9570458 0.0007779598 0.86068016 -1.0679932 -1.2351902 -2.8504426 3.2977135 3.151269 3.3339753 1.0395857 -2.1255698 0.46123818 -0.5812465 -0.93450296 -1.0649416 -0.17743337 -1.5606782 2.8822367 -1.4105654 -0.56608325 -2.7701144 0.24880734 0.4368112 -0.015113875 -0.1795618 0.48187655 -0.29359525 -3.7163424 -0.2718223 -0.37547472 -2.0738766 -2.7173498 -1.427607 1.5203048 0.6925488 -0.3621454 -2.2362452 1.7079347 -0.61473835 -2.056329 -1.975655 -2.0126262 -1.4362787 2.4604836 -1.6618601 1.990682 0.65877086 0.3595934 2.6757622 0.7470297 -0.08443997 -1.7483336 -1.2989666 3.6293051 -3.2300215 1.6697149 2.7468011 -0.26571184 -0.1560495 1.4394119 0.4834126 -3.124683 -0.74477905 1.9791036 1.820847 -0.8668571 -2.9800305 1.1319556 2.320739 -0.059715837 0.3403488 -0.12304647 1.9610487 4.2498198 -2.9538999 -0.58136225 0.9013477 -2.5841043 0.12659758 4.1825666 -2.1534493 -5.5418167 0.60667676 -0.6984246 0.49181303 1.2287154 -0.47527367 0.47860405 -3.265348 -0.7877575 0.6317291 -0.343291 -1.2190105 3.3610752 -0.36777365 3.8269875 1.8661873 -1.0888789 -2.4994278 -0.38501978 0.82601625 2.7731194 -0.6505313 0.87224543 -1.3041979 1.8328656 -1.057471 -2.2478828 0.47148395 3.1032429 -0.9266559 -3.5297656 -1.2794704 1.3875297 -0.6630138 -3.0637238 -0.19765194 -0.9809525 -0.12036304 3.5257409 -0.6510816 0.5788072 -0.29666737 -2.3635857 0.055631347 2.3759403 -0.67834336 -0.24211764 -0.19187509 0.28961062 -4.2161355 1.0496833 1.0699344 0.80863667 0.5560101 0.21781492 -0.7401759 3.792133 1.2358557 -0.37519354 2.938134 1.4167664 -0.5681055 1.5745344 -0.39725623 -0.21261024 0.4054339 -0.04367742 -2.2538984 0.6490577 -2.7774754 -3.6422267 -0.9355073 -2.2935324 0.73828995 2.166716 -0.84588337 -0.29179236 -1.3322848 1.016761 4.0151744 1.1401212 -0.75349593 -1.2520287 -0.5001544 -1.8997006 -0.26104933 -0.027096182 -1.018944 -0.40862578 -1.7203292 -0.60831136 -0.18833917 0.28552753 -0.5717489 0.011099458 0.57157934 -1.8725281 1.9716699 0.6094713 2.9319613 1.159302 0.09048199 -1.6120954 -0.9120314 1.8421042 -2.069192 -0.09468493 -2.2459385 -0.5335275 -2.2086225 -2.7897682 0.34627774 -3.760571 -0.23427656 0.42621577 0.59948564 0.79749095 2.1675506 0.69293886 -0.98378265 0.02848728 3.4632747 3.1103756 -1.2584631 2.2144742 3.2386823 0.9317069 0.1022792 -4.1322103 -2.8809314 -2.501981 3.4586356 1.7896266 -1.7681998 2.0535007 -0.38820085 2.3983836 0.9485034 0.21911746 0.71712 2.6386414 -0.24400067 0.49796325 -1.2450606 0.8683649 -0.63748443 0.84488404 1.2779263	4-hydroxybenzaldehyde is a hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has a role as a plant metabolite, a mouse metabolite and an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor.
46926223	-2.8812995 8.223805 2.554893 -0.51980585 1.007983 -20.095098 3.846806 1.7219775 11.031012 5.928318 2.1840744 -5.2963605 -7.309908 3.926238 4.053553 -2.719835 5.213132 -8.404607 -22.565693 11.789218 -6.7934914 -16.84219 -13.07398 -5.174823 -8.857723 1.9472795 3.6393635 6.9086227 0.5776102 -7.350385 1.8811616 -1.6089956 3.6133637 9.121683 15.344438 2.2517657 -3.8451126 10.614867 2.8726845 0.063447334 -9.77271 6.40468 -2.104921 -0.4374684 -5.9511495 0.20849642 0.8091684 5.848618 -1.9503343 17.896732 9.305583 -3.06864 10.253293 4.3285213 16.433212 -1.4206221 -3.4960864 9.305989 -4.8040066 -4.319832 6.2732334 -7.3226247 4.294571 7.356499 -7.2427926 2.1103215 5.445309 3.00622 1.3071017 -5.2433705 1.4520495 5.2726874 -14.272578 4.241006 -0.16527191 -5.087096 -18.131851 9.677135 0.40185577 2.5624943 -10.15931 -7.9758015 -6.388486 2.9256637 4.5256586 -3.488483 9.873043 2.9283376 9.617278 -2.7625124 -2.7967696 0.61926436 1.2740107 5.551715 -3.750778 -2.568657 11.838808 0.75222385 1.1802468 -3.566183 10.9074135 0.79734993 -14.751522 -1.7993398 6.378039 1.2147703 -2.1313598 0.25388798 3.0583324 8.075304 -9.117221 3.8696308 0.85169333 -0.7189617 13.806002 -8.788035 -3.3011112 5.180027 9.510989 8.174551 8.754735 3.0132394 -13.037065 -3.1681132 8.021654 -17.397161 18.047346 9.915418 -10.6309185 10.128587 1.9046279 6.722664 -15.104946 18.033123 21.30485 2.458994 6.030375 -3.1557443 19.086632 13.755033 -5.3031178 -0.8111469 2.0238457 6.341984 22.092815 -10.804171 -6.702024 18.099293 -13.144647 2.0989332 8.566365 3.8604867 -12.574616 4.3143353 0.7519412 4.9557295 18.746681 11.399315 20.669445 -5.2511935 -18.710579 0.6359262 -12.223705 -1.2161001 5.71764 -4.485903 26.580479 8.188475 -13.418395 -0.367926 8.632973 11.992767 9.982635 -1.5211661 -3.547699 -1.1274999 16.913946 14.173955 -1.9802604 -2.216223 -9.019502 1.4940376 -9.623021 0.68838644 2.6709962 -2.0690258 2.451961 -7.325675 3.4790292 -1.0333445 7.8874817 6.1932282 4.4175377 4.115888 0.60983264 7.5330133 3.5568507 0.9524775 0.14831065 1.7308286 -3.0475423 -3.5805216 6.6892576 13.051771 4.9333625 0.32237786 -0.08812967 0.83246565 1.1571614 8.5379715 2.692062 -2.286958 -6.072617 -2.5185442 -4.0086336 8.588164 -3.6687589 1.0486917 7.408856 -3.987101 -3.0518332 0.63750225 -2.9555273 10.080969 -4.7852745 -9.128464 -9.293365 4.479016 2.0392985 5.1775117 -0.67234933 3.3464901 -0.21472028 1.3199856 -2.5035574 1.4545768 9.417776 -2.1927276 -12.875718 -6.3761044 -1.5834477 0.6616857 -0.32925388 -3.8670254 8.610153 0.8832084 0.88277054 -6.927347 -2.2957737 -2.0731628 4.2726607 3.5459797 -4.8453155 5.3088074 3.9691021 7.890896 0.14572601 -14.48138 -5.3649344 3.3695152 -5.467439 -6.627549 1.4060138 -1.9268465 2.863207 -3.682181 7.0443053 5.4336505 9.917297 -4.0602818 1.1774176 1.4476534 3.986728 -0.9014541 14.512312 13.422653 -3.1201196 -8.966549 6.909679 6.7957444 0.32714635 -2.5856016 1.5704752 0.698593 8.962751 -10.569903 -3.3355997 -3.0855873 10.916108 1.9193182 7.6150455 -8.753754 15.90847 -2.9444942 3.5018258 -15.484988 -4.5411706 -1.4330295 9.197119 5.5307207	Diacetylchitobiose-6'-phosphate is a disaccharide phosphate that is diacetylchitobiose substituted at position 6' by a phospho group. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of a diacetylchitobiose-6'-phosphate(2-).
24802447	5.58951 9.219121 3.5655606 -12.072833 2.0318627 -7.976583 -6.2368665 9.8885145 -9.103025 6.8110003 10.422655 -12.235585 3.350039 -6.288549 -3.2349737 -7.0886745 -0.52724856 10.688896 -15.940304 -1.6231896 -7.9478197 -4.906921 1.4903654 -21.119081 -4.9585023 11.34812 1.118432 14.780716 -10.642718 -9.764345 1.8350511 -9.097678 -3.3337715 9.6508045 12.35435 9.712161 -7.7352033 23.117796 -3.493864 11.953112 -3.6042597 -13.651645 -1.7488676 -5.2932363 -16.46231 0.1466968 -4.597274 6.7972546 -1.7910423 11.221784 12.684205 7.298608 10.185601 9.636593 7.7668457 -12.152874 2.9036198 -2.1049476 0.6293825 -5.3274593 -3.034765 -18.767368 1.4519908 21.763664 10.102621 1.2073808 0.1169233 -3.456082 8.030215 -3.1282384 0.14010976 -2.8604307 -8.771451 10.068329 -4.2493324 1.3328669 -3.4273083 11.30183 3.60007 3.5862677 -11.608576 -2.3938887 1.4250616 12.504397 3.927589 -0.8360825 5.838664 6.7579727 21.735334 -11.659741 4.6830497 10.534879 10.200772 -1.9799364 0.98317504 -1.7704597 3.6875572 -1.0126485 10.169242 11.854185 9.089136 6.844142 -8.635643 -1.8102958 -15.944478 8.571352 2.489317 1.3746034 5.517117 15.345152 -6.98032 8.105455 -15.417409 -3.1203346 1.2585231 0.23885173 -4.535446 7.5734873 10.602448 15.227332 19.949646 5.479208 -9.460061 -1.7358216 7.63414 -26.128496 12.389226 19.140505 1.9765551 12.559296 19.786875 -12.078762 -6.833831 7.712935 13.010505 -4.079476 6.44427 5.8453655 22.758938 0.8393864 -11.94525 1.5347925 -0.5649836 7.9324512 18.966984 -27.291761 -7.978136 18.057226 -14.620561 2.5255878 4.8242865 0.18565457 -12.528924 4.944173 -8.686477 6.5109267 10.383098 18.696205 26.523527 -2.413349 -19.412876 4.4605446 -9.4343195 -12.970496 13.737282 1.7401503 10.842621 16.510353 -9.459496 13.291432 8.194725 15.42028 -2.656434 2.3996012 -4.5036993 -0.5781601 23.669357 9.110899 -20.775328 -21.265182 2.4077423 2.6266031 -8.932571 2.7556632 12.521361 7.9896407 -3.9022462 2.0012217 8.695287 15.112213 2.9428284 22.567444 -4.1221657 -0.83358043 0.16812067 1.8477044 3.6249707 12.507917 8.5927515 3.655683 -11.7739315 -1.3694304 5.5123277 6.241661 3.1006837 -12.780857 1.4560592 0.3895729 0.46419752 1.9551656 -7.7635837 -1.0406437 10.0707855 -16.467865 0.9127031 -2.04082 -10.827971 -5.0057755 16.377718 -6.048213 -5.8253 12.042002 -9.90829 9.191423 -32.363182 4.720423 -8.987986 1.7180988 -11.270514 11.886168 2.2924483 4.063878 -8.568092 -10.1479845 2.360265 1.6941509 20.864607 -0.43647808 -8.919864 -0.6168407 -1.7597065 -4.3551254 6.358012 -4.746815 5.822858 5.9773016 3.6394222 -3.3813288 -6.4742923 14.592852 11.040005 -1.5659277 -2.4618986 2.2376592 2.8983994 -6.231733 11.667525 -13.029905 -11.508689 -7.1422973 4.270148 -10.425199 -1.4039274 -8.592555 10.004561 -0.09654702 0.7961749 -11.07208 13.210139 -6.2829585 -8.600876 -6.6626773 2.4736872 4.646506 2.0455046 20.814556 -7.476188 -7.805899 13.318565 -6.727595 -9.698721 -0.43282938 -5.648431 -3.6079443 15.621458 8.2702675 3.5718472 -3.8168256 11.604454 10.489827 14.666136 4.614425 12.102196 -0.87262136 7.4862595 -11.894843 9.358517 -0.9055854 6.779713 9.21246	1-oleoyl-3-palmitoylglycerol is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and palmitoyl respectively. It derives from a hexadecanoic acid and an oleic acid.
145712527	0.61757255 5.1039553 -3.6121676 -1.0001082 -3.909755 -1.1416245 -5.100012 3.6170368 -2.6410127 3.4708152 3.7942824 -4.1074967 2.713993 11.628053 1.7645644 -1.5270028 9.71865 1.8499222 -8.49601 3.291323 -5.483531 -0.24608544 -3.0502734 -7.201077 -4.6120143 -2.8887546 0.7907011 10.355429 -4.2819643 -2.1276932 -2.367348 0.19284609 4.222248 5.901379 4.5000525 3.300235 3.9377198 1.7614671 -1.361513 -0.39011818 0.062891155 0.027467728 2.825821 -4.4178205 -2.1941078 -2.513225 6.2288084 -2.595143 -0.28501874 1.3126409 5.7036834 -1.8794537 3.6812797 3.2454545 -1.662776 1.5380427 -2.8190954 -3.8963783 -4.3422976 -0.82411724 1.3718237 -0.008294645 -1.3929434 6.8471026 -0.8763036 1.6551073 -1.1839639 2.6154513 2.1829977 0.08525869 -0.33682787 4.21762 -3.8603637 -0.7161463 0.828103 -1.6808689 -4.6886 8.726606 7.9712176 7.911007 -0.36644956 -3.5496464 3.6969616 5.5195084 -0.7890924 -2.3968554 3.5732746 -2.3923643 8.187606 -4.3905396 -2.1100385 -3.1050494 1.605187 2.1465192 -2.1690097 4.477389 -1.3132659 -0.13512988 -4.154624 1.0202875 -0.7641461 -4.244608 -6.178592 -1.7515054 4.6727533 1.509586 1.4378728 -3.333369 0.38195294 5.395208 -1.9854487 -4.8951597 -6.00699 -3.0100021 5.2046576 -4.165015 1.8158154 -1.8130076 4.6383386 7.46449 0.9978012 -1.195948 -6.9693403 -2.1957674 6.8480496 -8.796369 7.022114 2.6017795 1.7812668 6.405466 5.935708 -4.687011 -11.143117 3.6373956 9.2222 2.025473 0.54907906 -1.6182113 3.906883 7.388868 -4.307815 -2.535782 2.2522135 7.5581923 8.835697 -4.7207394 -3.3319778 5.8623595 -7.4777946 2.7123609 3.731717 -2.2108443 -15.87454 3.3494086 -0.40633953 -2.1931713 3.1518881 3.7982557 3.6964483 -7.5220623 -1.2128701 2.5970836 -7.998514 -4.581616 0.32611215 -3.574392 9.407306 6.2839303 -2.4254737 -4.3337197 -3.4736197 0.60693884 4.7674294 -4.0083365 3.0091918 -4.0740547 3.0459464 1.8918489 -1.9958646 4.1823187 7.013144 -2.3899472 -2.1952136 -2.411677 6.253434 -5.603044 -6.830285 3.4297364 0.4766152 -0.6234579 9.440428 1.5628289 1.2398666 -4.179178 -3.2527497 3.4244342 3.8230083 -4.4162025 0.38555634 1.4573715 2.148265 -7.7418327 3.9004831 2.8376007 -0.5667109 3.2502875 1.2545818 -5.610601 5.0615935 2.7119687 1.8016152 7.6985674 1.9813648 0.579984 7.3496118 1.2784717 0.6164663 0.6513432 -0.8722173 0.7585107 4.955986 -8.933049 -4.1625896 -3.7598076 -10.155366 -2.2512844 3.078291 -5.680346 1.8154013 -2.523863 -0.2748717 4.5031643 5.959576 -2.2462707 -0.6713632 -0.3760041 1.1246057 0.039452247 2.6866589 -2.8811731 2.1564286 -6.73936 -3.330896 -2.2014132 -2.9147363 -1.2716057 3.3089843 1.0510646 -3.660412 2.618265 5.8959723 7.090529 4.65241 0.8615751 -3.9996886 2.4282682 4.948112 -8.32684 0.20800956 -5.547186 -2.4369698 -0.8146756 -9.75394 -0.27946466 -9.57974 -0.46443707 -0.111697584 0.19127333 3.731981 4.462732 0.7903818 -2.3373473 0.35994703 8.283922 7.456268 -6.5183 1.5894594 5.8313026 -1.6265855 -5.4742103 -12.177075 -6.536003 -10.058523 4.541884 3.3208213 -5.5486145 -2.1303716 -1.6756155 7.2997527 0.62558866 1.3422123 1.1527843 10.881417 -2.5573843 2.1130762 -4.221123 2.7281737 2.1773362 -0.81462127 3.536466	(S)-3-{[2-(1,1-dimethylallyl)-indol-3-yl]methyl}-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-1-one is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is a member of indoles and a pyrrolopyrazine.
53355455	-5.1516905 3.373158 -2.2405818 -1.2042683 -3.6371775 -10.599937 -8.314495 -3.9357777 3.3653736 2.4530888 12.560484 -10.88927 -1.949013 19.34801 8.986104 2.1964726 9.248123 -0.4482414 -20.420635 10.249947 -0.5695176 -11.281773 -1.4957912 -5.4360046 -5.5344067 -1.1450777 -3.518153 17.695484 -0.08794196 -4.719885 7.5628047 -5.941953 4.0213146 8.98721 8.115599 3.209768 -2.4853551 7.876306 1.1322347 -4.815151 -2.7063208 8.873696 -2.1703875 -11.145505 5.794991 -13.718803 7.2143397 -7.766239 5.988021 10.838688 9.565889 -7.8788414 9.247851 5.633606 6.2438416 4.135774 -8.120986 -0.18582326 -7.3839674 -3.4367862 -3.0924098 -5.2863116 -6.182193 14.097319 -1.2927182 -5.0988593 6.012264 2.4686694 4.2841816 3.0558996 0.6940173 -0.56459886 -6.834865 2.4447782 -1.3538897 -4.316236 -17.59212 19.032442 10.370308 11.074997 -6.970415 -4.1424274 -0.45168686 3.7775903 3.93064 -4.6120653 -2.1273923 -9.069562 19.859255 -5.026149 -5.8584275 -1.4537306 1.7302066 1.0970296 -0.5446662 3.9354045 6.6476026 3.4840665 3.5322514 -4.258829 5.782808 -14.091554 -11.341142 -4.406746 2.700657 7.4354563 -0.8085098 -14.179164 2.7801847 6.710418 -5.2667217 -1.2116257 -7.694945 -2.0002074 11.221229 -5.228656 0.14296022 3.1106744 7.0589924 5.4667645 7.79285 2.5034525 -0.838234 -0.36961088 11.673172 -19.139751 15.711485 7.654222 -9.983782 8.545782 4.8862767 2.6600723 -16.343374 8.858813 18.183857 8.854108 1.3176663 0.44694227 10.317573 14.102182 -6.970922 -1.6829818 -7.8718705 3.3686805 11.606309 -14.051357 -2.9351928 2.8020236 -11.803778 2.4256449 4.4674697 -0.16502087 -20.277506 6.1958656 -1.909656 4.393886 12.297838 2.4595966 9.641356 -11.482043 -16.199362 2.8344395 -2.7988558 -4.996765 10.5722275 -4.5371733 15.981681 15.113602 -11.4282465 -2.5970385 7.2513227 10.695556 4.7140765 2.8720155 -1.982567 -3.7521224 7.010805 11.386776 -6.1175957 -0.67712176 1.1004599 1.3859146 -11.72541 -5.1572614 5.0135612 -6.0068097 -9.89754 5.3347816 3.1468165 4.1362505 2.454471 1.7808684 3.483432 1.6365589 -0.85520136 -3.0106912 6.4323683 -4.3556533 1.8069104 2.8028915 3.0957468 -4.1527653 4.764609 9.150592 1.7240934 -0.5460653 -2.1213286 0.8346611 3.791905 5.7294517 -3.1620324 1.7074057 0.40987444 -8.064094 3.06314 6.105705 0.3196545 3.725002 0.6023356 -0.40827757 5.843495 -7.073341 -8.061069 2.2144847 -9.926693 -5.1933994 3.922281 -0.12216153 2.7051442 -2.404982 9.080805 11.361913 1.6355973 -6.2771516 0.2838531 4.288726 0.22956154 0.19200067 -7.040736 -4.797216 -1.785705 -4.4725833 -5.079722 -1.1276953 2.9201467 -2.6196241 6.4031377 -0.110901006 -4.452415 -4.1990275 0.98413634 6.846998 5.18418 2.1804497 -2.1473966 -0.30430222 3.3002012 -8.978433 0.20997229 -4.4415784 -3.8484066 -8.20493 -6.1690755 0.85546386 -6.628675 1.7987158 -4.4134207 1.405459 3.7462678 4.1904964 2.6033256 -10.112164 4.2553535 11.867003 12.5729065 -3.501365 3.5240922 3.4429739 4.346997 -1.6794004 -19.642475 -5.756562 -11.308126 12.27179 9.583304 -7.5495853 5.3571167 -4.022907 9.926848 0.92570466 4.2821555 -0.46601015 15.23657 -4.8619704 3.0114813 -12.057685 -1.7977086 -4.5019393 2.322884 11.933423	Ananolignan I is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a butyrate ester.
24425	-0.13971835 1.190583 -0.93151057 0.42386466 -2.4740438 -0.11098936 1.0947531 0.40948483 -0.086825795 0.96128744 1.4383554 -0.77588546 1.0977091 0.2125837 0.6191639 -1.4540632 0.1029453 -0.8668819 -2.3465734 1.4845148 -1.4762108 -0.886685 -1.7068207 0.035024226 -1.9521308 0.41457564 -0.79447436 0.47696918 -0.1298936 -1.6983547 -1.3603595 -0.3712048 0.8758491 1.9143742 1.606849 0.23043984 0.030702395 0.044969156 2.1358953 0.53883094 -0.8895665 -0.4865059 0.44489908 -0.28622955 -1.1042004 0.703295 1.4561107 -0.8548874 -1.9197549 -0.8211385 1.7138102 -0.19955948 0.5311289 0.8927246 1.5400176 1.724219 -0.60735035 -0.22394235 -0.46080488 -0.091104 0.83129174 -0.286394 -0.16650257 0.87359464 -1.5930824 1.2867209 0.77172977 0.3718879 -0.10942298 0.5121965 0.35102797 0.94746524 -1.238755 -0.24263448 -0.2677364 -0.1859495 -0.5954277 0.36784878 0.25258788 1.2343867 -0.49320844 -1.0452422 0.13361439 1.540839 -0.20715082 -0.83841276 0.29269606 -0.099200554 1.1274914 -0.091077715 -0.20882496 -0.9552827 0.09769222 -0.028516732 -0.52329975 0.37743556 1.97664 -1.0023544 -0.86473185 -0.14902213 1.0957813 -0.3037118 -1.2928851 0.03007871 0.56617916 -0.46610475 0.41372633 0.6906282 -0.24369526 1.3679297 -0.7636211 0.6380801 0.25589794 0.07213256 -0.58189076 1.1339346 -0.7110874 -1.0445478 0.974429 0.71019864 -0.56049645 -0.43826115 -1.6112658 -0.50224316 -0.7344715 -0.41702655 0.95688653 0.7038014 -0.09866658 0.62689126 0.60143256 -0.532017 -1.4290386 0.060939252 1.3861575 -0.38005984 1.628231 -0.49333483 1.8388757 0.23591286 0.2910464 1.0389978 0.7711495 0.8645065 1.8782063 -0.87520754 -1.8482972 1.6802058 -0.008976521 -0.4207297 0.63013 -0.33105612 -1.3571917 -0.047834143 -0.2835182 0.5577834 1.5321033 0.8212858 -0.0157881 -0.41537306 0.29803222 0.4687918 -1.1542666 1.2260454 0.21082506 -1.9017339 2.4888692 1.1983808 -1.4822118 0.23420244 0.0988317 0.19588736 0.48970893 -0.15953737 0.60970026 0.03416674 1.528446 0.4543385 0.38825065 0.07929116 -0.7209529 0.07954997 -1.0367876 -0.2005967 -0.40087676 0.7620252 -1.5228825 0.91121745 0.67717636 -0.37673253 1.7481333 2.000545 0.8841561 -0.52108806 0.66709745 1.2189534 1.6328944 -0.18272927 0.9806984 -0.08964038 -0.48107052 -0.62511027 1.7084846 1.5229657 -0.10986089 -0.055998497 0.030694298 -0.5497301 0.39888778 1.3320091 0.13187602 1.349065 0.6771977 0.29940838 1.7993821 0.106312305 -1.098613 1.4293514 1.0115728 1.6352696 1.0944308 -1.8711082 0.24629158 0.86373085 -1.5917374 -0.8388798 -0.08601126 -0.94202507 0.06994179 0.10920757 0.55353594 1.4748468 0.56387675 0.60773194 0.65091085 -0.010940345 -0.5877277 0.6846611 0.15294442 -0.26180017 -0.003978774 -1.5166351 -1.275687 0.66820574 -1.0536847 -0.86463964 0.7919739 -0.10123403 -1.8183845 -0.7182445 0.6006456 0.2108472 1.7177373 1.8673071 0.8389192 0.78749365 -0.29393813 -0.6120099 -0.04956597 -0.29906327 -0.38628593 0.28204817 -1.088273 0.64941 0.28211388 -1.3063679 0.7056065 -0.17648809 1.7866423 -0.3509741 -0.47156852 1.1229101 0.12995693 0.43969002 0.8657532 -0.6833581 0.885021 1.0776527 0.50922155 -0.7888495 0.27519876 -0.70279384 -1.1743789 0.4676336 2.4622798 -1.1603147 -1.4292083 0.7868248 0.37453017 1.1056256 1.4364417 -1.1310481 1.1916008 -0.9916052 0.9869065 -0.16189535 -0.01676713 0.56350046 0.81789684 -0.64376533	Chromic acid is a chromium oxoacid. It has a role as an oxidising agent. It is a conjugate acid of a hydrogenchromate.
6433272	7.362208 15.285199 -3.7325351 -0.15237762 -8.355087 -29.296478 -13.259935 -0.4917694 12.211893 22.033995 1.4638774 -5.091639 -12.516766 24.338236 13.003148 6.263228 19.025005 -7.932571 -35.925896 23.44996 -16.931658 -32.354794 -20.496952 -5.9993443 -14.687304 8.510407 -0.5802293 19.596436 1.2571597 -14.594345 2.0348759 -4.3222713 4.1281238 18.034946 31.014734 -1.5717587 -5.671796 18.65555 -7.344278 1.3562686 -19.356155 12.787357 17.770157 0.48170328 0.6549278 -8.546538 3.1721249 -1.0541255 -7.252708 25.700132 18.375704 -12.946165 20.98462 -6.327689 18.48395 11.902686 -7.6696553 14.705141 -7.956261 0.6671146 17.08528 -14.305011 -5.733871 23.188562 -12.491298 -6.7386594 1.4656191 20.788536 -3.602107 -13.788277 -3.7251015 13.249592 -22.553385 2.7877443 6.8481593 -12.939313 -17.88596 21.828142 5.3703613 14.090602 -16.00735 -8.961371 3.5508997 13.612888 9.999033 -16.623072 13.446499 -10.172826 21.45157 -11.146967 1.8265761 -0.33674163 -2.8848507 7.3743777 -9.309758 2.4627886 0.7779279 1.4938532 -8.111063 -11.780462 8.822536 -13.035516 -22.564226 -1.0810554 29.170883 5.251733 -4.494016 -10.533319 -8.42765 9.432301 -13.249829 2.6588073 6.3705745 -0.6703639 29.912691 -18.180689 2.5227778 6.503029 21.201468 10.239731 11.339606 0.9922026 -18.238047 -6.2425065 17.96173 -31.749146 29.385576 10.534881 -22.935228 16.769222 8.793683 12.813446 -28.617188 20.91476 39.31806 9.266529 10.737878 0.94407797 16.176765 27.37148 -4.672368 -0.8789926 0.3621639 7.9115157 23.55842 -6.6903787 -15.701056 22.471323 -19.031103 6.103763 12.505623 -0.6537251 -22.815105 6.844415 -3.3428223 4.554326 29.513786 11.861478 20.300365 -14.889194 -25.857117 -0.33930296 -14.897075 -1.3460624 0.70521706 -7.112882 39.032528 16.019318 -24.958881 -9.498983 6.105765 16.29722 10.890716 1.7676035 -0.53793025 -1.6886196 10.157853 18.60915 -1.8622057 7.791502 -8.711918 3.6002216 -20.855495 -3.4827285 8.291573 -11.793961 -10.626448 -5.9280643 2.0231254 1.1786616 19.044115 9.41336 4.588615 3.029234 0.3735354 11.313175 12.32644 0.64494604 5.0695677 9.391161 5.7378316 -10.086323 11.904471 23.233524 9.39001 4.708213 3.7389102 -7.0996037 6.043347 13.810093 7.982604 2.5991936 -7.86587 -6.703458 -2.2206957 12.937013 -1.6090018 -2.6863017 -1.5612043 -17.505238 3.3768332 -14.506439 -0.9830123 7.4005857 -9.889267 -20.471716 -17.97129 2.5779169 4.8135495 2.3184311 6.7848325 5.54808 12.023315 -0.7637453 -4.259259 3.7703447 15.880521 0.4225333 -15.316905 -18.993553 -11.35205 -8.887854 -12.2726145 3.9407382 0.90817463 -3.9193213 0.20605879 -4.719019 -10.216516 -20.516449 12.195714 7.844755 -6.99922 14.739855 12.760259 16.679201 12.782991 -22.051466 -4.8864183 5.29405 -23.45723 -0.07044405 -13.988829 -3.4449406 -10.143072 -11.027324 11.850795 -4.649899 12.08304 5.522972 1.6782784 0.6436376 -3.4823337 3.3233728 18.805212 3.7940397 1.3592653 -5.9233646 -0.20997342 1.0816437 -9.510824 -9.610201 3.2795 8.646929 8.131961 -23.087866 -16.633867 -5.2046685 16.243563 8.896759 -1.9081819 -15.624036 33.29312 -2.409831 -5.1250663 -30.393078 6.5762053 -11.015046 3.2484608 14.308387	Nystatin A1 is a polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. It is a member of nystatins and a carboxylic acid.
92946	-1.3160446 3.3662684 -1.0204405 -5.4808955 0.24168143 -7.6349854 -2.1867678 2.6457253 -4.002113 0.8065726 4.413325 -6.4291153 1.466977 2.0692985 0.9564408 -2.227414 -0.14313248 -0.41222668 -7.274338 3.7896967 -5.5130286 -4.2217917 -1.3637048 -5.692157 -0.5464206 0.3055856 1.5607003 3.8908072 -3.0079181 -4.283679 -0.21553649 -2.5597866 1.486259 3.4907846 0.986893 3.529668 0.5025401 1.9695535 0.25150055 4.613281 -2.442992 0.9510671 0.367093 -2.4757488 -5.1759205 -1.6171154 3.1477222 0.16240369 -1.8951385 4.8445287 5.0782156 2.5155814 0.02049224 3.0752525 1.3975936 0.0683586 0.26576808 -1.2466937 -1.5069624 -1.3529227 -2.0620155 -2.418585 2.971255 2.6656272 -3.9509478 3.1877306 2.544378 1.4699671 -1.2167468 2.1459248 1.0177119 3.9562442 -3.6458468 0.5175337 -3.030163 -1.3520894 -3.64424 1.8425938 2.3389494 5.861081 -2.9919584 -3.208072 -0.94840497 2.2200072 2.1142442 -2.7809284 0.4246144 1.5428092 5.1604214 -0.55391455 -1.0326456 -3.3107743 -1.6723638 2.6539187 -0.0710994 1.542006 0.65682346 0.07751605 -6.425084 0.8311014 1.1792812 -0.7838627 -4.154534 -3.470085 2.4723625 -1.6383798 -1.6313809 -1.3392954 -0.23450178 1.8372909 -3.7175925 -4.787873 -4.315764 0.0852747 2.866556 -2.563463 3.8991103 2.4096053 1.4506748 4.561418 0.9151524 -0.6713026 -4.381713 -0.65409 4.6944203 -4.7164426 5.3758793 7.813807 -0.33684933 0.24763596 6.84031 1.6199908 -5.7184825 2.9483654 5.0609717 0.5229995 -2.8947747 -2.217702 6.7761307 0.42032027 -1.034322 -1.3832324 0.68599445 4.131402 8.786168 -7.8395667 -1.3240341 2.4285448 -5.2608104 0.80320054 4.927181 -3.1201906 -6.920748 2.2523077 -1.4379961 0.6481597 4.622807 2.0613322 2.3213384 -4.308835 -4.030252 -0.2566964 -1.9525332 -4.5778723 2.9608974 -4.501281 9.967599 2.7992206 -2.6033382 -2.2386038 -1.8783942 2.762599 3.6689448 0.5263311 0.46926808 -3.3344731 8.0321865 3.641528 -7.5946517 -5.7998405 6.3219633 -1.9821807 -5.6029124 0.99397063 4.812429 2.0339525 -4.045821 1.2720203 1.1874466 3.1822658 6.9403825 2.1843374 1.7263689 -3.9403055 -3.380293 -0.082754195 2.935666 1.4237373 0.36942387 -2.0840175 -2.4700704 -5.8634 1.4108465 2.8540158 -0.24365215 -1.0267074 2.853292 0.65454775 5.391167 3.0807729 0.77631867 2.431074 0.5809933 0.5372211 2.81932 2.6189678 -5.109565 1.5857646 2.1358695 -1.2997932 0.5380784 -2.5591218 -5.213386 0.63368064 -7.43367 1.039066 0.93252325 0.64008313 -3.5568414 1.3925021 1.4654303 5.8576527 -3.190467 -2.619813 0.07459493 1.3376242 0.82458156 0.14724265 0.1344957 -0.22160992 1.370485 -0.47390202 -0.8258412 -0.16507705 1.2354438 -3.613192 -0.007759858 -0.94186616 -3.895966 1.7743762 3.7783647 4.7191844 -0.18682745 2.0924165 -3.7331066 0.31305796 4.5088873 -2.9255905 1.4304187 -1.8792325 0.028103072 -3.8546627 -2.7956793 1.5898261 -2.001368 -0.07804082 2.015969 2.3481128 3.0147297 -0.0945794 -0.17406452 -0.5275362 0.80122024 5.6518445 7.5256977 -3.069082 1.3706132 2.870755 -1.3685067 -0.652051 -5.367516 -3.3761923 -2.0816362 4.8796797 5.3551464 -1.8197157 2.339297 0.8495621 3.810378 -0.81252134 6.1681952 -0.9093255 4.866741 -3.3834002 -1.4378948 -4.82931 1.1118202 -0.3850248 2.487855 2.5236523	Ala-Tyr is a dipeptide composed of L-alanine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-tyrosine.
6857381	-0.27189633 5.349052 2.0697768 -3.488799 -4.235031 -7.6716976 -2.1303034 1.5796285 -1.4336315 1.5104657 3.7148774 -4.7595806 -1.2008017 -0.41192904 -1.2229013 -0.7601116 -1.1291753 -1.0787843 -7.5087337 3.2087631 -5.0270348 -5.523703 -1.9068625 -4.458955 -2.6394877 2.0787776 2.6233587 3.0751553 -2.0522902 -5.158064 -0.50229037 -4.4029994 -0.99883515 3.0257947 3.527331 3.6200368 -1.4671968 3.3338013 -1.6997339 5.0035987 -3.3551106 -0.28370932 -0.9015703 -1.0447118 -2.6263716 1.6898609 0.025471726 2.3036983 -2.9040763 3.694543 5.0572996 1.114296 1.6358072 2.165742 3.5328841 0.6207652 2.2389724 1.7513223 -1.2218599 -1.2756927 0.21684802 -3.7074363 3.015968 3.2141795 -2.1831417 1.0657283 3.851563 0.7052994 -0.78538895 0.65384084 1.9356914 4.7298956 -3.714129 -0.34120733 -3.3970244 -1.3674998 -3.622357 0.23734492 0.6096819 2.7646637 -3.5856123 -4.208734 -0.35732746 1.466044 2.5735466 -3.8215055 1.8217013 3.6488733 4.0124803 1.1187077 -0.33071774 -2.3111627 -0.77541417 2.562828 0.657305 3.8222537 1.1420541 0.2876327 -3.2197154 -0.15633498 3.599697 -0.40307397 -3.5649102 -4.2539725 0.008152999 -3.3209956 -3.7733152 3.0961506 -0.16998239 1.1585767 -0.9534615 -3.4072223 -2.9554462 -0.15068185 3.2913053 -0.9798019 -1.3412026 2.2300916 2.2589078 2.5009303 1.8263305 0.67762077 -4.641575 -0.9674903 0.39879805 -1.9223909 4.250843 6.2753935 -1.7017435 0.798576 3.0288703 1.9779074 -4.4844403 2.7791197 4.9018393 -0.6873224 -0.8880793 -0.87538797 7.958624 -0.055725254 -2.0401473 -0.8988923 -0.3222987 3.9437401 6.5558124 -6.6073117 -0.3840246 2.7368402 0.0916743 0.9539603 0.6260767 0.5717146 -5.697552 0.24929957 2.2917178 1.5156498 4.9599166 2.8455474 4.01558 -1.1519675 -4.840831 0.75341654 -0.84247017 -3.0279677 1.1765815 -1.8461419 6.813591 0.286479 -2.1150763 2.2435997 -0.4621959 4.446485 2.1420557 -1.3664749 -1.9439373 0.56227255 6.618687 6.6316752 -1.8654852 -6.075286 -0.13020211 -1.4529209 -5.324852 2.1489644 1.2179482 -0.790551 -1.2075056 0.7308244 2.997682 2.2477565 3.3102884 4.8199925 1.4622556 -1.0295832 -0.49323845 2.112778 3.0747674 1.6267246 -0.50086933 -1.6754096 -1.8366182 1.0123854 2.611152 2.880704 2.3235533 -1.073946 0.18740891 0.71467054 2.8894506 1.7741648 3.5812325 -0.9694042 -0.2543578 1.2450776 0.76477337 1.8589647 -3.5346165 -0.41174197 3.819392 -1.1246424 -0.3148713 1.4341416 -0.78639627 3.2199464 -5.506441 -0.38304824 -1.2755785 2.7255971 -3.4711277 3.0225182 1.0951111 2.6001837 -2.240532 0.039134204 2.859487 -2.9478588 1.8679677 -0.7089313 -3.2992127 -1.8436612 0.8347907 -0.49001524 0.5659174 -1.4806236 5.168448 -0.5646231 -2.2794602 0.2440443 -1.736453 1.5435027 4.3068953 2.2343144 -0.7682204 3.2835069 -0.31629592 -1.1490551 2.1355956 -2.1670218 0.17669827 1.5070124 1.6854209 -3.6423001 0.19617286 -1.3948613 -0.33860594 1.5093203 1.9444648 0.63991374 4.0114927 -3.8242846 1.4206393 0.067780495 -1.6664706 1.4467063 5.3394313 3.817998 -0.3291684 -2.9917822 -0.7830046 0.37990868 -1.4146587 1.0551995 0.27563214 0.21150638 5.252617 -1.1459796 -1.309212 1.3239713 3.4410615 1.4539598 4.6873164 -0.9289119 4.9456296 -5.5034285 -1.1174068 -5.323251 -2.3134844 0.3977267 4.3032637 2.20464	2-dehydro-D-gluconate is a keto-D-gluconate that is the conjugate base of 2-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a keto-D-gluconate. It derives from a D-gluconate. It is a conjugate base of a 2-dehydro-D-gluconic acid.
15454172	6.325402 8.74177 -2.6618233 -1.9566476 -5.6860747 -9.405365 -11.685184 -2.610716 6.42975 11.071419 9.727649 -6.5117173 -4.791326 18.326557 5.5520997 1.0572315 16.07172 -2.1684644 -15.530397 10.635103 -6.447612 -16.495333 -16.955168 2.0242188 -13.207053 0.7554354 -2.873087 19.518799 1.073691 -7.579854 5.079385 -0.7152747 -0.3983568 7.9276342 15.641786 -0.25293338 -1.7876227 9.72268 -7.5355535 -2.554837 -10.202764 6.824464 17.181389 -1.8801241 2.4818792 -7.499615 4.1003294 -5.6851687 -4.847131 7.0270195 9.693613 -9.167441 8.366767 -1.7883605 3.4137838 11.463263 -3.553368 9.261515 -4.270132 -0.47763407 10.793357 -11.208944 -7.1473947 17.25927 -3.420979 -4.432253 5.3697243 6.8022842 3.1043103 -4.5470824 -7.469895 -0.54109275 -6.013703 0.9895238 8.429814 -5.7489905 -3.6914701 18.66958 6.226175 8.231009 -6.4033 -3.2076373 1.7741213 10.729629 2.7265146 -11.695126 7.275384 -6.959846 19.55252 -7.37726 4.566145 -0.8458563 -4.8108525 0.8416973 -7.7445683 6.7391157 -1.0110763 1.9780802 -5.3800855 -3.840791 2.2882981 -13.69551 -13.546387 -0.5859393 12.883964 7.377069 -5.220656 -12.6694 -7.0900755 9.325997 -10.428543 5.206736 7.081189 -0.014385238 15.736424 -7.0752177 -4.394841 -2.6562302 9.520995 8.714765 3.207387 5.0823016 -8.104041 -2.8082435 12.916891 -18.807455 13.729889 6.5265026 -7.554442 11.633402 2.1377373 5.1312003 -14.145802 5.9190702 16.631147 6.4004703 9.014644 3.9782012 11.051142 11.708564 -4.1822686 -0.52660525 0.20659739 5.428875 1.8980764 -6.6454396 -8.190291 8.697143 -7.373322 -2.924243 -2.7487528 -2.3233087 -8.808532 3.8533154 4.7557206 0.71796197 9.25813 5.6882057 7.910831 -4.781213 -9.298369 1.5861633 -9.329546 -4.938587 -10.391104 -3.2563863 17.551159 3.5824358 -10.956429 -5.467654 2.2202075 5.5326295 4.274999 -1.1145364 -4.561024 -2.7380624 0.90533966 9.75797 -2.0947163 6.517874 -7.1744823 7.6134057 -14.3246 -2.938754 6.3141813 0.3546904 -5.5289803 2.1649573 4.038904 1.6408219 9.97703 4.1544952 5.1019 -4.0022836 4.209269 1.8515439 11.392129 -2.4081478 3.704426 5.7648754 3.263925 -0.61053365 5.289448 13.3231945 9.384819 6.936484 6.6532393 -2.3210654 3.0122302 9.374181 1.4398632 -3.395632 -7.64846 -11.617192 1.7191767 3.0141532 1.9570202 -4.496611 -2.9296613 1.9349542 7.072337 -10.18179 -4.4873753 0.64355886 1.0701159 -11.604548 -3.1424637 0.4170655 2.9603982 5.008257 -0.606928 -1.0972209 10.281576 -1.3016788 2.830171 4.4449134 2.481336 2.9079187 -5.1214223 -12.540367 -7.2323837 -5.095914 -10.584835 4.2830577 -4.1156125 -5.0267816 0.93111587 4.9798036 -6.6454124 -10.009929 4.7317247 2.1555204 -1.315254 4.5352435 0.16777647 9.719249 5.4840903 -5.7301354 1.5002143 1.5843294 -11.339509 1.0327489 -4.7366166 1.2148426 -7.0384717 -10.040698 0.5739459 -2.2690716 5.9982824 0.0232054 0.26699275 -2.5715876 -5.777968 9.780039 14.424632 -1.8883991 -1.7200391 1.039169 -4.41804 -5.9694715 -15.437383 -5.7886133 -1.3702221 7.41166 2.232723 -12.255577 -17.267372 -1.5676498 12.12463 4.994311 3.1978722 -3.5217037 21.039635 1.3891453 -2.8230581 -17.454216 3.1713893 -6.0470676 1.2177659 10.448102	Elaeodendroside B is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a steroid lactone, a lactol, a tertiary alcohol, a butenolide and a cyclic ether.
70698315	-8.185911 27.525066 16.069443 -1.011422 3.6059299 -73.25708 7.939203 -1.5059361 45.085884 14.828702 -2.7935266 -18.818026 -35.290825 25.624838 19.268288 -10.7740555 19.085327 -30.694805 -88.13131 41.713062 -20.538403 -53.504467 -40.50928 -18.556355 -34.708984 9.115271 8.6168585 21.72951 5.99864 -21.220444 7.859046 -5.6995125 11.759675 31.926563 62.92687 -0.7564865 -18.06901 37.32564 8.695861 -0.2403144 -41.729275 13.944546 -7.4712234 4.8121505 -10.8650465 1.0002977 -3.4106164 25.25387 -3.7564952 76.5384 25.84278 -11.2253895 36.031372 4.4143476 55.853336 1.074408 -14.364696 34.312134 -13.835094 -7.5885534 15.245117 -27.291601 2.2079747 20.409697 -21.41117 -1.567451 14.795884 14.84364 -3.4499955 -28.933834 2.7765784 17.231195 -34.348095 17.450558 1.6660517 -23.244719 -60.805653 42.431534 -5.283416 8.51605 -32.03236 -26.569311 -18.66779 9.681788 19.241917 -6.884423 34.03324 10.437697 28.132013 -13.761014 -3.8370924 -2.1494927 -1.2816875 10.881365 -5.478826 -19.493893 31.71715 11.235614 0.4184959 -13.234168 34.424347 -2.1390817 -50.05462 -1.6467752 33.54075 16.221031 -2.0177844 5.741289 7.098749 16.785185 -25.627083 23.319832 16.043541 -8.3255415 53.69748 -34.383507 -17.001333 17.646183 38.498608 28.789589 35.517597 12.085643 -43.692413 -13.386691 22.56375 -72.52728 57.597534 28.707226 -45.313705 29.324505 -0.727136 14.286941 -42.585648 58.29716 78.50975 17.670345 20.575493 -12.073182 53.958054 49.49253 -30.700788 0.51377803 14.536106 14.990931 81.36788 -26.505184 -28.906467 58.71272 -45.969074 9.121753 34.476753 15.239384 -34.36041 13.393519 -1.2881148 23.821787 66.444954 36.968433 71.29424 -15.553598 -66.21424 3.9167893 -31.051958 -1.9905958 22.120054 -9.420881 103.38506 26.98494 -37.696594 -0.24451649 29.190449 40.00878 30.210865 -10.561844 -11.281556 3.7002199 46.59189 44.046314 -10.70227 -5.638476 -39.746338 9.03765 -36.14586 0.20707884 5.020019 -13.7469635 12.986378 -31.270159 11.668079 -4.8596296 23.960096 19.485294 8.323515 25.0286 3.0868037 28.133783 5.461849 3.6021457 7.3969817 8.401551 3.4811423 -5.4326286 20.163448 48.53869 20.383856 -4.3794675 -10.457028 1.8661805 -2.5368106 30.301409 7.983098 -9.753585 -29.333908 -15.250888 -19.828772 30.671677 -8.222301 1.1848657 18.523176 -23.925566 -9.020716 -5.138859 -1.2419132 34.500572 -14.315716 -36.061005 -36.164776 10.104973 18.277573 16.572786 1.1917055 9.143728 11.447792 6.2161765 -9.21614 4.9068513 42.103645 -2.5929248 -50.471947 -22.571144 -12.818115 -7.019102 -2.1992757 -7.9424906 31.704016 9.424146 5.131202 -27.104202 -8.797379 -7.215241 11.638527 12.215355 -23.57207 20.30496 25.355734 32.342472 -0.73319745 -54.82946 -25.264326 13.579434 -27.049784 -23.291424 10.43227 -3.8977466 8.016017 -16.511671 26.662672 19.040281 34.787968 -6.924786 3.4330177 3.706308 4.0077696 2.391348 56.53219 53.245163 -4.8044915 -25.538607 27.05601 23.501986 4.1850595 -12.485978 6.7270684 -0.025886416 36.257427 -32.62385 -21.698448 -16.062664 44.186195 12.702872 16.237436 -20.778334 63.825375 -4.5158467 17.795073 -52.352123 -8.987579 -14.309805 30.153505 14.337302	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino nonasaccharide comprised of a chain of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues, linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) respectively an alpha-D-mannosyl-(1->2)-alpha-D-mannose unit and an alpha-D-mannose residue, and to the beta-D-mannose residue is linked another alpha-D-mannosyl-(1->2)-alpha-D-mannose unit. It is an amino nonasaccharide and a glucosamine oligosaccharide.
68853159	-1.0137606 5.8642936 -3.0311124 -3.4898582 -0.54553217 -7.7672663 -7.1868534 3.9159508 -1.5310521 1.9598799 7.2364664 -8.323059 0.029736385 9.712885 3.8940964 -2.8083649 4.1089473 0.37294656 -11.055821 5.1907735 -4.6627927 -3.093607 -0.6104677 -6.6775413 0.48199177 -1.1458542 -0.9131907 7.8449116 -2.8558598 -7.0849175 -0.9804457 -3.5713181 4.3633375 5.519344 0.7059058 6.1529284 2.761086 2.990734 1.0427047 1.9904288 -2.9614573 3.902508 0.95325303 -5.520855 -1.815885 -1.540668 7.6727777 -4.6837087 -0.740853 2.5027204 8.510554 -1.6335106 3.6239696 5.559546 -0.63667655 -1.0227273 -3.101148 -6.974555 -5.430651 -1.2501893 0.42371148 -1.2787594 -1.1604766 1.1293602 -3.3364475 1.1708683 -0.017110027 2.2873101 -1.0569496 3.20045 2.532509 1.9811264 -4.948398 -1.1049877 -4.5322957 -1.6038688 -6.561156 5.455907 8.145313 9.129235 0.994986 -6.611879 0.34383947 1.4228048 -1.4584583 -2.1849856 -1.1085899 -0.121986836 6.614892 -1.7160043 -4.025656 -5.196996 0.78715324 1.996732 -0.097185165 3.0435202 2.9675434 -0.97758484 -6.127752 -0.7382644 -1.5147661 -6.3062773 -6.1295915 -2.5225372 2.0276875 0.2818821 1.5939764 -6.4786224 1.8598348 2.2908254 -1.816716 -3.1809485 -5.609405 -2.6413913 7.55538 -2.3404346 5.440254 0.8976192 1.7896355 5.415852 4.150664 -4.1398897 -5.048774 -1.9468355 6.6938033 -6.0757875 8.341587 4.704443 -0.47276205 2.4749517 6.015587 1.7079494 -9.937924 3.5452356 7.996671 3.2237375 -1.6794703 -3.8856354 3.579049 7.459774 -1.9579266 -1.9652927 -2.0906713 3.112354 11.033194 -6.45816 -2.0752747 3.8523562 -4.635498 1.657288 8.496075 -3.9029722 -13.570336 0.87155443 -1.5439208 0.4212498 5.976859 -0.29591042 1.9771866 -7.7837067 -3.7980673 -1.3900174 -4.7159514 -3.290066 6.8858724 -7.264975 11.713692 6.539923 -4.862728 -2.0591218 0.51225895 -2.4485786 7.9828396 -0.44711572 4.553703 -2.9661088 4.757525 1.9743266 -2.5190232 -0.5800744 8.606528 -1.0287213 -5.0861115 -3.3729496 3.701199 -2.139225 -9.239541 4.095637 -0.075496376 1.0952315 9.003628 -1.7370896 0.10458763 -1.4791602 -7.0840173 -2.027826 1.8709258 -2.3790603 -0.84749675 -2.50559 -0.98936766 -7.873135 0.937338 4.1612353 -0.4681647 1.7093658 2.9975228 -3.228776 8.417453 4.3678064 -2.878045 7.917745 2.4366922 3.616015 6.2442207 0.95333165 -2.5087097 4.51396 -0.017663121 -2.9551668 3.3552096 -9.833069 -8.784791 -1.5433512 -9.352438 -0.5543497 7.4167633 -4.1954365 1.4791713 -5.083928 3.7335486 11.815413 -0.76126045 -2.0949755 -1.4701698 0.45653608 -1.4265766 -0.5072752 1.7136209 -0.32313934 2.3608792 -5.576582 -5.179395 0.3575688 -0.95931983 -3.5983658 5.884526 2.5392356 -4.549488 2.1703804 3.287735 6.4675817 5.9384375 -1.0287554 -5.2347465 0.9957148 2.8993692 -4.904854 2.0278654 -7.73232 0.052651957 -3.9139044 -4.7835526 3.6235993 -6.543765 -0.028023522 -2.4879112 2.0723875 0.5181788 4.656497 3.762798 -1.156399 5.074185 10.351925 10.100436 -5.2663355 5.793991 4.748786 -1.3635101 -0.3387313 -7.425963 -6.9831853 -6.3955493 6.0204997 4.662279 -3.8996735 5.306677 -0.84334564 2.5078342 -2.291418 5.321246 1.1968787 7.6277585 -5.351004 1.6259604 -5.5881543 0.43247515 1.937982 1.4599046 4.676436	Sodium 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate is an organic sodium salt having 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate as the counterion. It has a role as an antineoplastic agent and a fibroblast growth factor receptor antagonist. It contains a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate.
5283387	2.2622244 3.3517756 0.7056088 -5.8253493 1.453967 -3.848073 -3.4984517 4.5769453 -5.6282835 4.4497204 5.161737 -7.2075853 2.0470974 -2.9924402 -1.597873 -4.7010393 0.32715458 4.302595 -8.191474 -0.9230282 -3.1022792 -2.26161 0.19844995 -10.1763115 -1.9546621 6.3752117 0.7569053 7.8965406 -4.8859754 -5.2809234 0.5011252 -4.278059 -0.8074711 5.5287557 6.751512 4.380652 -4.546773 10.477271 -0.83879536 6.319609 -1.3278508 -7.4275875 -0.8040088 -2.0738797 -9.151781 0.6710572 -2.4710944 2.920901 -1.2131299 4.8871655 5.013835 3.377498 5.170988 5.130832 2.5845075 -5.896014 0.8391146 -1.7024884 0.43030667 -3.6483214 -0.6703837 -8.153134 0.32709306 9.629761 4.1271105 1.0540885 0.16700344 -0.5489545 2.76057 -2.7188582 1.0714782 -1.363004 -4.7740183 3.5002308 -1.5914913 0.6685602 -0.6486535 4.8243237 2.2316887 2.0990748 -5.1222644 -1.2911209 -0.5463795 7.2843223 2.0808618 0.002433896 1.7723571 1.8794742 9.0529 -5.22459 1.4551629 5.7538667 5.04241 -1.132009 -0.4366246 -1.3756263 0.73570454 -0.20914638 3.7845087 5.6305523 4.2053137 3.2775092 -4.476849 -0.31477383 -6.6411157 4.514757 2.0100899 0.75777894 3.5117726 7.0336337 -3.7428355 4.5308385 -7.671244 -1.8444877 0.78179395 -0.3552973 -0.91413856 3.7458372 5.000266 8.378242 9.766152 2.3054888 -3.1003385 0.21378645 3.5077388 -12.959398 6.035133 9.289124 0.5634006 5.885921 10.308946 -6.5421352 -3.3157165 3.6210136 5.5243554 -3.033536 3.3806157 2.4968157 11.24784 0.8897846 -5.0228314 0.3535117 0.82926667 4.064107 8.391838 -12.387295 -4.609261 9.021788 -8.149202 0.42701787 1.3319771 -0.31157976 -6.3362155 2.2275703 -3.6975257 2.253956 4.207057 8.243844 12.3936205 -1.5564457 -9.226511 2.381761 -3.697689 -6.312026 6.855758 0.4368272 4.156154 8.521329 -4.176691 5.510892 2.0651336 6.930846 -0.7656845 1.6079047 -1.3374704 -0.84128416 10.525244 3.988978 -9.518785 -10.103904 1.2934812 1.3408607 -3.6945841 0.63785374 6.461399 3.717476 -2.6537278 -0.11480338 4.700298 7.528795 2.710129 10.748245 -2.0414526 -1.1809598 -0.9758351 2.3710005 2.281139 5.735632 5.0683174 1.8988774 -5.172823 -0.7646347 2.3616953 2.3552506 0.9072951 -6.4606547 1.0911729 0.09988831 0.95511234 0.4468278 -3.7754679 0.76405615 4.733737 -8.390035 2.1084218 -2.012868 -4.72465 -2.6371212 6.8835673 -2.9090817 -2.5194392 5.669155 -5.2222114 4.005205 -15.314914 3.0191228 -4.8034315 -1.3963081 -6.0277176 6.1393757 0.43855777 1.2158605 -4.775958 -3.878083 0.98741895 1.8052206 10.040181 -1.1655196 -3.0892098 -0.7764645 -1.2179259 -1.4992489 2.17268 -1.4552548 1.0188388 2.537541 2.185438 -1.1037993 -3.2701921 7.7449923 6.07229 -1.5466105 -2.1086226 2.6555777 2.003819 -1.4634454 6.2297373 -5.8880415 -5.7587376 -5.0750704 1.8485414 -5.3619576 -1.5793349 -3.136217 4.634432 0.72929096 1.6852484 -4.1418824 7.0379887 -2.456502 -5.4965177 -2.9600158 1.52709 2.3521523 -0.92173386 9.150286 -2.8218968 -2.0614085 5.9471426 -4.3561063 -5.048196 0.17981161 -2.5949082 -2.4766424 6.696063 3.8383644 1.4045963 -1.4975961 5.2620134 4.544692 6.853044 1.6554401 3.954466 0.101792276 3.1579967 -4.9449563 5.477581 0.70462537 2.5259068 4.6205673	Oleamide is a fatty amide derived from oleic acid. It has a role as a human metabolite and a plant metabolite.
91825578	5.550472 9.655077 3.9718688 -9.938836 2.175411 -8.959711 -4.835986 8.308167 -7.189387 5.5417924 11.244997 -9.694145 1.2314588 -2.7015789 -1.2127402 -6.6010685 -1.0535254 6.2052426 -14.075595 0.8772336 -9.802726 -7.3942175 -2.1379766 -14.9389105 -6.1546364 9.221954 1.8250128 10.145201 -8.283697 -8.655721 0.8073175 -7.0771008 -1.8332342 8.314681 10.853229 8.503581 -4.209229 16.156162 -3.456154 8.476628 -4.0813937 -10.650273 -1.3678625 -3.9605744 -12.823524 1.727237 -0.93924177 3.304619 -2.3852115 6.477467 11.889666 4.3709087 8.969262 7.4666095 7.9417686 -8.670302 2.4205039 -1.1717908 -1.8233371 -5.9171553 -0.41778746 -13.785516 3.801643 15.361903 7.294869 1.6403484 1.47175 -2.541988 5.1172295 -3.5628874 0.23709255 -0.47783244 -8.379203 5.749501 -3.4874341 1.6598499 -4.87998 6.681394 2.0588048 2.5298526 -8.512133 -3.7069821 0.4122604 8.331819 1.8505197 -1.4685793 5.683761 4.776791 15.723254 -6.511928 2.5984473 6.8490553 6.6124344 -2.36316 -0.8559176 1.3715273 4.433561 0.095806465 6.690046 8.617738 8.280192 6.4238605 -6.967376 -1.8549179 -10.606914 3.9137852 0.85169667 1.3347195 5.3205194 11.989422 -8.858317 3.1220891 -10.684953 -2.2397637 4.047232 0.089675784 -4.438519 4.180692 8.740646 11.332304 16.51374 3.7220802 -10.748779 0.2958135 7.2781363 -19.342842 11.666953 15.827585 1.040451 9.626167 14.376713 -6.429791 -6.7032886 6.6684766 10.357241 -3.818571 6.903597 1.7420033 18.074438 0.34325162 -5.7405195 0.6860857 0.99104214 7.828044 14.996259 -19.81442 -4.6467056 15.322968 -10.9899025 1.4728982 4.4841657 0.2858249 -11.007037 2.5736918 -5.4460464 3.9643211 7.3169074 14.366153 18.671356 -2.1584153 -13.118007 4.4678354 -8.225365 -9.882094 10.454118 -0.49892235 8.776606 10.078209 -8.817023 8.363797 5.56264 14.073691 -0.8935389 -0.22569312 -4.2190337 -1.6149029 19.34515 8.481149 -11.278886 -16.91825 0.65283746 3.0222704 -7.429027 1.8264712 8.751169 5.3045774 -1.714944 -0.252963 7.2544513 10.947258 3.5076785 17.47135 -2.4669492 -1.7806438 -1.4658818 1.7152503 3.145423 7.251507 4.0794597 0.89937496 -8.830476 -2.153516 5.595311 6.053986 3.2087412 -6.6438847 0.8582989 0.7138647 3.2632048 2.5130725 -4.607396 -1.6619904 5.792191 -10.30327 -0.6293795 -0.07582459 -6.882046 -1.9400556 12.260842 -3.492534 -5.0859075 6.786333 -6.4287815 6.4619575 -21.221123 1.1153752 -6.5780044 0.03092362 -8.596451 8.631021 -0.41882336 3.5399299 -6.386243 -5.720526 2.6009672 -1.3275512 14.103661 -1.4284661 -6.0098233 -0.45107883 0.40105057 -3.277743 4.678363 -5.2653666 7.655113 4.6106415 1.3298361 -2.716368 -4.0180016 9.962008 8.167401 -0.35373503 -0.051263556 2.9305542 2.29431 -4.4638453 8.296901 -8.616205 -8.161168 -5.462147 4.360385 -6.393494 -1.365104 -5.9459205 8.211754 -0.3020426 1.9104555 -6.389598 10.701136 -5.4482055 -5.168907 -3.4522362 3.0515304 0.76188695 3.9140885 14.513974 -3.5336852 -6.320856 8.927187 -3.112902 -4.2159495 -1.0964426 -4.9734583 -0.60587585 12.85132 4.1609025 1.8707291 -2.3012595 8.288159 6.6871567 12.447579 3.4541152 8.514279 -3.0833325 4.5717382 -8.281529 2.914821 2.099712 5.8376784 6.423253	N-octanoylsphingosine 1-phosphate(2-) is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octanoyl; major species at pH 7.3. It is a conjugate base of a N-octanoylsphingosine 1-phosphate.
46878496	2.5953302 17.65095 2.542075 -38.950626 -11.752345 -31.876308 -5.547517 20.467068 -7.8879223 22.311487 28.646193 -23.764648 13.934199 2.3683186 6.4090405 -28.947182 6.974202 -2.1077437 -48.49968 -4.0869007 -19.705082 -30.768925 -23.076508 -38.155224 -21.66591 2.9507883 18.401485 51.006763 -19.662289 -31.288803 -3.0024204 -13.564248 5.679209 21.351345 39.640236 20.465239 -2.65036 26.503458 0.11805023 16.84437 4.710029 -11.223556 -5.6817384 -22.209549 -38.951534 7.9892845 2.708618 11.487621 -9.771375 28.87827 39.15262 -7.906025 30.293795 31.311052 34.380245 -13.493183 0.2031227 -1.1948037 -9.579006 -20.946754 15.495309 -25.371464 14.796344 36.795628 -21.010242 18.65625 20.144215 -4.846696 26.198748 -5.1158695 13.000968 23.678864 -49.561 7.6326704 -18.97684 0.18540013 -36.83401 7.7424116 11.387183 1.2297738 -35.382923 -12.631664 -16.539206 18.91477 14.417391 -8.809009 9.762971 8.803338 31.006794 -4.613077 -6.6776853 12.661209 21.421883 14.024977 -8.563086 1.2582253 24.918667 0.20146069 5.585332 -0.39333552 19.720978 4.4781027 -31.247454 -18.419874 -14.230401 5.1242456 -8.614353 -9.679982 14.924318 28.452368 -26.468103 -1.5654761 -38.394028 1.2887528 4.704638 -14.144047 -10.421469 16.546291 24.157145 41.511818 38.625965 2.3393843 6.01078 7.0753307 15.877263 -63.631344 50.58528 46.443455 -8.905549 32.976196 33.853462 -3.0114517 -42.22387 35.86416 41.079872 -7.2894635 -0.80261344 4.699635 75.47572 27.188345 -22.204388 -6.1337647 0.055490106 31.962317 40.782227 -80.090515 -8.145638 28.882755 -50.629635 3.9204469 -6.964874 2.2027445 -52.77893 20.41985 11.202436 -4.359205 34.034134 42.5194 62.00112 -22.893553 -61.12588 12.537979 -19.809723 -35.983337 15.516286 -17.881758 31.679031 36.669247 -37.86814 10.684189 13.64208 43.703167 1.881428 10.572841 -18.523594 -19.16082 57.234333 44.88664 -29.091782 -40.422554 7.313395 2.5219338 -29.41955 6.4319925 29.18233 10.23009 -15.772433 3.731312 9.622237 17.669054 16.783978 51.416935 15.006021 -14.688871 -4.330909 5.65096 24.56399 8.247985 7.704304 11.298262 -17.110254 -5.3658967 20.952934 33.038742 -2.0122423 -9.720528 16.095015 -1.7884905 16.021465 14.773456 -15.984464 2.6280134 -2.774157 -27.601967 8.594074 2.860168 -6.944786 -3.21916 33.537415 -3.5916386 -1.4022595 30.349916 -28.566225 20.532944 -49.674866 11.003333 -17.379385 12.884065 -12.771324 19.637892 2.7677739 13.4807 -26.073534 -22.241888 16.609468 6.3643765 26.496489 -17.29793 -20.161198 -18.043877 4.8913383 14.379903 0.8743221 -18.928722 6.542424 4.9131827 -2.230403 -2.5110903 -18.460142 26.030659 22.739723 4.441124 1.2179047 11.868494 1.2630218 -3.773384 25.711641 -28.501198 -4.857969 -6.028815 -1.3162352 -37.126865 -11.000165 -2.2160208 9.507873 18.109022 15.4713 18.44287 29.166143 -16.867132 -14.969035 -5.638125 21.22042 14.593448 22.145653 23.205105 -1.22195 -2.4852283 9.4188385 2.7779942 -32.33126 23.992302 -21.769363 -0.13456042 34.697895 -6.26788 -5.0244393 -6.7198424 36.4687 16.96419 45.45396 6.0283766 30.969322 -5.25707 -1.6816103 -35.296627 -0.35311592 11.891724 20.33618 12.375207	Undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) is the ion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine.
53322523	-2.914229 1.0531865 -1.4413482 -0.9110633 -1.4649876 -4.358076 -4.953226 0.25305462 1.7320096 0.35046518 7.3691626 -7.6604156 -0.34966552 12.609261 5.695443 -1.2481897 5.0653753 -0.66525054 -10.78929 5.285261 -1.5397624 -3.9158585 1.2872132 -3.0296042 -0.09429008 -0.98525876 -1.7402171 7.1831226 -1.9142729 -2.1283529 1.6798513 -1.279521 3.9612389 4.197672 1.7011013 3.8795576 -0.15662429 1.8123264 1.947279 -1.8179728 0.6143981 2.2708848 -2.8800313 -6.8143153 3.6043956 -3.616485 5.957356 -4.844975 3.3910263 5.4184394 4.8973403 -2.610324 2.5881488 4.226039 0.19626087 2.0214362 -3.8077614 -3.506075 -3.626616 -1.8048099 -2.4395862 -2.7136183 -2.77735 2.7229679 -0.45266825 -2.751945 1.4520843 2.8552494 0.37527695 3.2370625 2.7167497 -2.1625319 -1.2133591 0.658035 -2.1671546 -2.6597672 -6.736307 9.116787 6.385809 6.744814 -1.1571571 -4.0931625 0.04447335 0.869559 1.5954434 -0.6402803 -2.4119697 -2.7926748 8.168854 -3.1911974 -2.599676 -3.2067268 1.0382297 -0.41929257 2.6046145 1.7027097 2.2784386 1.2884406 -0.7245912 -0.27985445 -0.65626293 -7.330897 -5.336714 -1.6266367 2.5307944 2.444762 0.76274204 -5.4186 2.288518 -0.38769448 -3.8227203 -0.15071023 -3.1432629 -0.506724 5.486108 -1.983683 0.4174251 -1.139814 2.166854 4.2381053 4.5447226 0.721244 -2.5318148 -2.2399416 5.4233513 -6.449587 5.5113354 2.5772593 -5.408587 2.3901076 2.3496995 1.6188968 -6.5823846 2.2665617 8.1921 3.9129648 -0.2748947 -1.1804671 3.0977137 7.694626 -3.6128106 -3.223448 -3.4993298 3.683431 7.6812906 -4.745623 -0.90664047 0.7213179 -4.0563893 -0.2741291 4.9957256 -1.427148 -11.484395 2.566026 -2.941527 2.4219472 4.726158 0.8500514 1.1990857 -6.027673 -4.1934175 1.0869522 -1.9676679 -2.3505156 9.082685 -3.4550447 7.340646 5.927342 -2.8177588 -2.4653842 2.0801747 3.0600767 3.8883677 -1.598478 1.2075474 -0.49038056 3.99046 2.8823252 -2.615049 1.6411831 2.7745574 -0.80045956 -5.5032883 -2.6332457 2.5650055 -2.84506 -5.1718087 3.8207703 1.104187 1.5126152 1.7763479 -0.9728475 0.8710688 0.21839428 -3.6520166 -0.81630903 1.0244939 -3.4172864 -0.60947526 -1.2418333 1.2066267 -3.923913 1.20182 3.0559123 -0.88497335 -0.1270417 -1.230549 -1.4339497 2.8115396 2.1405966 -2.7068553 3.6863348 -0.13200352 -0.14820474 2.3200982 1.2485462 0.053617828 5.429493 -1.1102281 -1.8328326 1.7397666 -6.1568465 -3.922189 -0.6908637 -4.0359817 -2.1608953 6.8749413 -2.5941827 1.6729091 -4.1954737 3.3955328 7.7166605 0.82128215 -2.4834924 -1.8972566 -0.056765042 -1.1959336 0.6418661 -0.9274204 -1.7492486 0.31925526 -4.3127193 -3.5952518 -1.1314257 1.8305607 -0.8867755 3.8125925 -0.0422814 -2.1543815 0.24727069 -0.90815085 3.5312648 4.8056893 -0.58287835 -2.8046322 -1.0973666 1.1690772 -4.0152087 1.7360723 -4.908782 -0.47999185 -4.1123986 -3.2063286 4.139926 -4.685078 0.68393254 -2.0771236 0.6323244 -0.13423535 4.171756 3.6635234 -3.604296 0.60870206 7.2329583 6.8397717 -1.9011126 4.4018116 4.0804667 2.9428544 -1.4532367 -8.075798 -4.1476674 -5.977948 5.594989 5.260564 -3.3783734 2.8670843 0.6362745 5.353438 0.63196826 0.55530065 0.5626988 6.4931245 -2.9002972 1.885568 -2.9284682 -0.2783547 -0.95283926 1.2857511 4.1488714	5-hydroxy-6,7-dimethoxy-2-methylchromone is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of chromones and a member of phenols. It derives from a chromone.
70697724	1.7334651 6.7277007 -2.0710144 -4.130346 -9.193713 -12.467844 -6.2544303 -2.175086 6.1826196 6.985833 8.431157 -9.172196 -1.1649102 13.075717 3.6175597 -0.78831804 13.541734 -4.159557 -21.120825 7.495171 -2.3047233 -17.95465 -8.598089 -2.7230904 -11.094512 -0.13841723 1.390885 17.457232 0.5374183 -9.830165 3.7369084 -4.6381445 -0.3815659 11.215004 15.35765 1.8443513 -3.2389498 7.553449 -1.6146653 0.3377605 -6.188428 6.988317 7.261072 -6.743618 -2.3300593 -7.393442 0.38625503 0.5066712 -0.73614633 10.367482 12.254254 -7.2235956 6.7650332 3.1719916 7.2675033 7.272346 -3.5495033 4.8519225 -1.9918941 -2.4140127 6.3331456 -9.026333 -4.7425556 17.01604 -7.0395646 -1.8065238 8.604029 9.642328 4.3248267 -5.44818 -4.139959 3.7273738 -13.889186 0.48986897 1.9313654 -4.0592847 -13.286408 16.868265 4.752826 11.415464 -6.1868687 -3.2820547 0.07746612 10.244505 2.8392336 -7.5778155 3.3493736 -4.4931364 14.964159 -5.0545077 0.4762938 0.37568498 -1.7741857 3.5485609 -6.391412 4.287707 7.380223 5.150825 -3.7725565 -6.342391 4.1551576 -10.384196 -11.984815 -1.5656283 10.076408 5.432785 -2.0294893 -10.222556 -2.892534 8.339752 -7.968981 2.2058723 -1.5386608 -3.0022483 12.719437 -5.6036415 -2.0286207 2.5609596 9.715913 7.9431434 5.5720863 1.2119313 -5.889267 -4.193533 9.439388 -19.294693 16.454836 6.660276 -6.029015 9.842192 4.1125703 3.8059366 -13.26827 9.049303 17.491877 5.890275 3.8726115 2.1160548 13.848598 13.595997 -3.743897 -1.0538609 -4.6761827 2.1602445 10.976536 -10.923044 -7.285405 6.7363143 -7.8006077 -3.955372 -0.4011353 0.20036477 -15.303943 6.1132874 4.5824623 -0.762627 11.013 5.8458514 11.306133 -9.159966 -13.257576 3.3993537 -2.778914 -5.918042 -3.7541554 -1.3346589 21.345623 11.197479 -15.693111 -4.7062187 4.4093556 13.577183 3.4922364 3.8852963 -5.6692796 -4.617884 5.934128 11.438792 -2.8864133 1.4186245 -4.9476223 1.9961138 -14.005997 -0.9513095 1.5833532 -1.6220996 -8.323255 4.1830645 4.8014956 1.4243686 6.799796 6.07069 4.3186355 -2.198492 5.223073 -0.1254996 11.4706335 -0.5996188 2.7793372 5.6027703 -1.3404679 -0.049098596 2.4338572 14.231326 2.273428 1.5869721 8.203635 -1.6531998 5.8623633 6.9042726 2.7616963 -1.6790562 -3.8047595 -9.157133 0.11696082 5.55317 -1.4532595 1.1112893 3.3151798 1.170243 2.5981746 -7.508551 -6.206681 4.9449925 -5.580986 -8.386797 -2.9556003 3.717546 2.3925343 3.0962918 7.454107 6.8710666 1.7565289 -2.3593986 0.95822906 2.385 4.2291074 -0.9450879 -8.366836 -9.241455 -5.8975916 0.5934751 -8.21586 1.5579925 -0.3355475 -4.811016 -1.0716467 0.52620715 -7.003461 -9.046319 5.0637827 1.7109003 -6.1226735 3.440689 2.316433 8.460092 3.1808522 -5.639628 -0.14850001 2.5948372 -7.4163365 -4.5847206 -2.5280735 1.5123787 -2.397539 -1.7580606 3.768279 0.6765332 4.647091 -1.6289957 1.4999497 -5.318541 -0.19250661 9.4787 9.954612 2.203467 0.37698853 3.7518837 0.91843605 -1.2756714 -14.836117 -2.2095964 -3.2412415 6.9155045 4.82799 -6.747665 -8.025474 -1.4756829 9.641127 3.2458384 6.53376 -3.7625494 19.451838 0.9547837 -4.323697 -18.913124 3.893617 -5.2558775 3.9108071 10.8168745	Bruceanol D is a quassinoid natural product found in Brucea antidysenterica consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a (2E)-3,4-dimethylpent-2-enoyloxy group. It shows significant in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, an organic heteropentacyclic compound, an enone, an enoate ester, a delta-lactone, a triol, a cyclic ether, a quassinoid, a methyl ester and a secondary alpha-hydroxy ketone.
134930	1.4111253 1.9622627 -1.8082263 1.709732 -4.2980375 2.3551755 3.6041622 -0.7374916 0.1597355 1.2525477 2.9410012 -1.5262054 0.49932098 -0.25047266 -0.00085023046 -3.708375 -1.5402505 -1.8701034 -1.951476 2.0654278 -2.9917321 1.9447668 -1.3741977 1.3583713 -2.5445132 0.35609794 -1.233177 -0.8098924 0.78359103 -2.734695 -2.266547 -1.3160241 1.44958 1.2249634 1.866691 -1.0858345 0.6653001 0.5963049 2.3666234 4.094716 -2.317153 -2.542672 -1.9711733 -0.20670322 0.7627983 1.9549397 3.8859973 -4.5049667 -3.5793462 -3.1935713 3.6419468 0.26667625 2.3310251 2.3050165 3.465289 2.8306396 -0.34423 -0.72724533 -2.0499494 0.24755514 3.2998314 -0.37590283 -0.4476585 -0.024762362 -1.521762 2.0409806 1.7346724 3.1565645 -1.4740585 -0.92799133 0.25625774 -0.7428416 -3.373229 -1.5370584 0.19500002 -0.92934847 -0.108741224 -0.3245739 3.113732 1.7472085 -0.94927263 -2.7704008 -2.9038682 1.795511 -1.478467 -3.4272008 0.81601727 2.1738982 2.0599685 1.4820364 -0.5605334 -2.6232643 -1.9860868 -0.7738418 -2.8041167 2.504942 4.5125513 -1.5982158 0.251679 -0.0059437305 3.7265065 -2.3469083 -2.694167 -0.061345033 -0.76799 -2.0715048 1.1616193 2.5102062 0.61376023 -0.54917014 -1.7009437 2.4669504 3.3828697 0.2511391 1.1166471 2.6648986 -1.0875759 -4.220166 -0.45137364 -0.6507698 1.3647264 -2.4962175 -3.048949 0.37374154 -2.679478 -0.1501193 0.8654684 1.5301862 -0.35158032 0.2053056 0.6033404 -0.25058776 -1.2324406 -1.6324561 0.817568 -0.8107474 4.5047727 -1.342961 0.7899196 -1.3252256 -0.19376498 1.5815963 0.1809082 0.534408 2.9804018 1.0742141 -2.3032653 2.6058064 2.479203 -0.46568 1.8143895 -1.5712796 -2.679919 -0.32499552 -1.2252294 1.9572475 3.02389 -0.18204618 -2.8182364 1.9352568 0.9748761 0.1885148 -2.3704777 2.5902214 1.228477 -5.2581997 4.1673126 1.7771009 -2.091649 1.4870093 0.096373565 -1.9153785 0.780967 0.98759943 2.019691 -0.2769393 1.3706086 1.269216 2.5007446 -1.1586002 0.09679774 0.51548576 -0.62113804 -2.4910624 -1.8723772 0.834867 -3.3722458 2.3316746 4.301164 -0.037745863 2.0070503 3.8465621 0.57381105 1.6222774 -1.4021989 1.0368408 3.576553 -0.54824746 1.5807858 1.0349565 -0.28108573 -2.1199234 2.72053 3.801935 0.43117657 -0.23680934 0.8498577 0.229546 1.520608 3.74362 -1.7484843 2.8592405 1.1935325 0.5366776 3.4030256 -1.0990541 -1.7733942 2.6902664 0.9229473 2.8486457 2.1777542 -6.7916746 1.0083004 2.9509985 -2.8503313 -3.2821229 0.10061747 -3.1726775 2.2779622 -0.4880737 3.9460325 4.3461843 1.6531904 4.1122565 1.1831888 0.18543354 -0.9418504 1.8976365 1.223433 0.8835032 2.7304974 -5.548874 -4.898894 2.032801 -0.52389175 -1.4573685 2.2055755 1.0918617 -4.279314 -1.9964004 0.62074566 0.5160334 3.7343025 4.787376 -0.054566853 1.3890508 -0.43910605 -2.4790704 2.6455483 0.919978 1.1643829 1.5044303 1.1354345 0.9126148 0.39986768 -1.6909198 -0.10137492 -0.9910766 3.4381027 0.9345703 1.3184369 2.0233684 2.894369 2.6475596 4.0544 -2.7369227 4.037619 1.1083643 -1.4018232 -0.7189904 0.27465332 -4.241881 -4.918175 2.0745246 5.3655457 -4.660661 -2.1285055 0.5219441 -1.6639764 1.3560551 4.4597707 -4.3591332 4.205553 -3.4806674 0.9587119 -2.8352127 -2.232974 2.1970704 4.0933266 -3.5091178	Disodium selenite pentahydrate is a hydrate that is the pentahydrate form of disodium selenite. It has a role as a nutraceutical. It contains a disodium selenite.
782	-1.8684636 3.0561497 -3.5963693 1.2147233 -1.299357 -1.2840911 0.26908702 0.9169499 0.5819573 -0.071659185 -2.0328586 -3.7886283 -0.1784937 0.9036213 -1.8166444 -1.024116 0.9879318 2.0607762 -3.8175213 0.5258461 -1.5381209 -2.6676102 -0.73762953 -2.7307274 -1.8198589 2.1434262 0.4538805 1.9538046 -2.157002 -3.23415 -1.9045095 -1.6747965 2.0040774 4.0871215 1.8683506 2.0680804 -2.2655091 0.80398166 -1.0650408 1.7742075 1.1939759 0.75888145 -0.97114825 -1.4283953 -4.208798 -0.6922245 -0.44302487 3.0423276 0.33244267 1.2877042 1.0508068 0.041529804 1.1605803 3.356588 -0.113861665 -0.52828294 0.48289254 -1.2348627 0.10045599 -0.5545339 0.10145028 -0.1271044 0.83426917 2.27027 -2.2185678 -0.645977 2.5601854 3.8863475 0.9058403 -1.0341568 0.97468257 2.7504303 -2.4508874 -2.2930458 0.9717589 -3.3025148 -2.902922 2.8648078 2.901436 3.4731245 0.7159217 -4.0496774 0.9400972 4.18786 0.28746727 0.17166074 0.8220851 1.2529222 2.8528345 -2.997665 -0.80544835 0.4802066 1.1148397 1.3093357 -2.070968 2.3245482 0.8892399 -0.8150764 -1.0938349 -0.7217106 -1.2543339 -1.54604 -4.247978 -1.3356477 2.9699101 0.032542996 0.5726322 -1.4750664 -0.35961106 4.7388115 -1.6042683 -1.9140562 -3.7626824 -0.8269409 1.9467757 -0.21519749 2.18935 -0.12210356 1.3027636 3.616236 1.8758612 -0.7257501 -5.1308603 -2.5772183 3.2287557 -3.9277477 5.967957 1.469948 0.57423526 4.1775937 3.8686612 -3.2304962 -2.5700247 1.724515 5.941182 0.65359503 2.3535304 0.5904858 4.753372 3.888166 -0.81801265 -1.7168005 -0.40322387 4.146317 4.6316376 -1.6089188 -2.23181 3.2658188 -1.9565738 -0.09164243 0.9167619 0.4242149 -7.627741 -0.24404451 0.087333634 -1.0521749 6.057723 1.9001338 3.430059 -3.3860147 -3.5450196 1.777704 -5.1043677 -0.9961915 1.7205257 -2.6667683 4.7918143 3.0822468 -3.2064927 -1.7694819 -0.9400398 2.1524374 2.9211338 -1.3718534 -0.39471877 -1.778005 2.9617038 4.5588393 -0.8844092 0.5978626 0.1861687 -1.5141809 -2.7807846 -1.5626774 3.188817 -1.8014202 -1.381093 2.8348703 3.3019454 0.119570166 4.0843997 4.263515 1.4946686 -0.97678673 -2.0774703 1.8554516 2.667241 1.4483272 0.25283575 -0.67851675 -2.8364916 -3.0401342 2.0867767 4.4058523 -0.39458194 0.23245947 1.1821858 -1.9223769 0.9748468 0.75651515 2.0597556 2.427102 2.527384 -2.020454 4.6387243 -0.28257072 -1.2990135 -1.202878 0.06922144 -0.56271446 1.5480195 -2.7869709 -2.6399872 0.94971246 -5.7787466 -2.0919585 0.18367165 -0.43983608 -1.4828982 -1.0227745 0.053747777 1.577607 -0.14819506 -1.4715006 -0.6228095 -0.3534089 3.6580572 0.05664438 0.4332273 -1.1391134 1.2749554 -2.6312294 -2.3892694 0.77298796 0.0525392 -3.3911755 1.459322 0.2135425 -0.2330592 0.5497712 5.945322 1.1938778 -3.238381 1.6653318 -1.5344385 1.6202328 4.2617717 -3.3904226 -1.0994385 -2.4027216 -0.12606424 -4.174858 -3.8027513 0.64254934 -2.4052105 0.33768684 1.063042 -0.4737087 2.1890163 -0.72971356 -0.40143222 -0.2750851 0.5764239 3.2839832 1.3836207 -0.1256621 0.58660525 -0.059891976 -1.1775033 -3.4167361 -4.901601 -1.2000314 -0.75368834 0.4704889 3.8193922 -2.4945693 -1.591152 0.9677178 4.824218 0.19812037 1.3241411 -2.3868673 4.7260957 -0.74300206 0.6162769 -2.4298456 3.0859575 -1.6598923 1.5146654 2.2624946	Hydantoin-5-propionic acid is a imidazolidine-2,4-dione that is hydantoin substituted by a 2-carboxyethyl group at position 4. It has a role as a metabolite and a mouse metabolite. It is an imidazolidine-2,4-dione and a monocarboxylic acid. It derives from a hydantoin. It is a conjugate acid of a hydantoin-5-propionate.
309	-0.5337283 1.5067196 -0.33899203 -1.6248293 -2.5629945 -5.2588115 -0.064703256 1.6009219 -1.4121203 2.0609574 1.3834324 -3.133226 1.3138113 -1.7255619 0.3287956 -1.3082546 2.3991756 -0.5067469 -4.623034 2.603003 -1.0298612 -4.0929737 -0.448123 -6.16935 -1.5840764 0.7578082 2.053775 4.637055 -2.2082133 -4.172953 -2.2649214 -1.1431209 1.6752237 3.7191298 2.049275 4.044912 -0.5109246 4.0600667 1.7983336 4.909016 -2.5268242 1.8025591 -0.0426311 -0.6535255 -3.2271442 1.6244634 -0.029873148 0.039476603 -1.5973414 1.3958551 3.1533155 0.91140133 0.5977676 3.4193866 1.7451369 1.1071717 -0.21908966 0.6338997 1.025148 -1.8789625 0.8185547 -2.6371174 0.67633975 3.153349 -3.5598874 1.9215147 1.8666288 1.3666577 2.289401 -0.5457743 3.6145744 3.4488337 -4.1872916 -0.3735206 -1.873607 -2.497311 -4.350257 1.1863875 1.3836884 2.5171611 -2.3116143 -3.5104198 -1.4028167 2.9005888 2.5060565 -2.71305 -4.017691 1.6544573 1.2497209 -0.10232814 -0.4595083 0.20663077 1.7765951 3.5596356 -0.9577161 -0.100155 1.126442 -3.3936787 -2.3475232 -0.801933 2.1991932 -1.5060601 -3.1055455 -3.0304868 -1.658086 -0.12143272 -2.8069892 0.029043596 0.22989777 2.658329 0.070974275 -0.34115082 -3.9854987 -1.7808553 0.093972564 -1.0550302 0.57474804 4.0869517 0.67050093 3.5479805 1.2986093 -0.40055126 -0.3600413 -2.214361 0.5237988 -2.744609 4.501364 3.8091183 -2.4500136 1.1738626 1.6705645 -0.064881235 -4.5256486 2.706374 3.8748388 1.0137565 -0.6376013 -0.23637341 8.091895 1.7534258 -0.859574 0.2416174 -0.9617967 3.4783907 4.623805 -7.0214024 -2.9784474 2.4596133 -0.47851253 1.1736462 -0.26115987 -1.3315798 -3.0724962 0.87406313 1.5132599 1.1853602 4.3864613 2.297502 4.963732 -1.7091905 -6.4091687 1.1998978 0.56813663 -2.0857284 0.05348009 -2.8849833 6.1474185 4.1602774 -3.3383877 0.549022 0.020670652 2.5041192 2.5989735 1.352807 -0.53102493 0.17257366 5.7688346 3.4656258 -2.103788 -2.504039 2.8294127 -3.1551218 -5.543322 0.800869 2.2845645 1.5016954 -4.4966936 -0.11674205 0.38871688 0.62109053 4.5832615 3.1386096 3.1428773 -0.90422887 -0.99039114 1.5011796 5.424419 0.9324132 1.4714935 -1.0198137 -4.373263 0.62341 0.45580572 3.4546847 -1.8456726 -2.0110598 3.3007445 -0.28097573 2.2581937 1.755883 0.45568597 1.4619025 1.4381 -2.2354553 5.6716714 -0.8906863 -3.3648295 -3.068233 4.244707 0.17689185 -0.51321244 4.36528 -4.573595 3.5456586 -4.6090236 1.786897 -1.4875116 4.592613 -1.5032723 1.1543856 1.3990626 2.3223555 -3.3027623 -1.3368073 -0.24934775 -0.095900595 1.5301464 -1.1747656 -4.769319 -1.6122737 0.30017692 0.98602647 -1.8018041 0.5411589 0.5264186 -3.1700964 -0.28546828 -0.091720186 -3.3190703 -0.7006102 4.71881 0.7037463 -2.0212905 0.8958497 -0.7043819 -0.84353155 3.8537893 -1.6076571 -0.027084142 -2.179045 -0.1508372 -5.2550855 -0.4013578 -1.4474221 -1.4070792 1.0593091 3.4854167 -0.55919844 1.3977125 -2.7783515 -1.8426661 1.3095579 3.7426577 4.029896 1.2614684 1.7138324 -2.6635852 -1.0730286 -2.2802715 -0.80494314 -3.9573102 2.315517 1.8210771 -1.6569567 -0.015000269 -1.1258404 1.2498567 -0.0753668 1.5732205 0.28159064 5.7434535 -2.308779 1.4663272 -1.3886116 -0.64496726 -3.153234 1.3315893 -0.19443241 5.1433053 3.074954	Aconitic acid is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-).
86289484	0.053972997 4.001174 -1.6877998 -2.7348962 -0.4041567 -4.151618 -4.3533916 3.506115 -1.6089647 1.5777507 3.881094 -3.4489264 0.056965902 5.14957 1.9972593 -2.5593677 2.259288 -0.03064166 -5.4276376 2.54393 -3.233872 -1.8459728 -0.21560928 -4.201397 1.6875584 -0.89818937 -0.18308961 4.038324 -1.4139547 -3.828154 -1.9308681 -2.044155 2.2998857 2.1227536 -0.16295138 3.6836398 1.8811386 2.3810716 -0.09357465 1.9118316 -1.8067062 2.7031825 2.6828527 -3.307916 -1.3066375 -0.22699104 4.8915257 -2.0641117 -1.0808077 1.2021428 4.975559 -0.46209693 1.8243803 3.5649838 -1.4229041 -1.6809554 -1.6969454 -5.0438523 -3.4124146 0.6447215 -0.25098607 1.1546679 -1.55708 -0.40769014 -2.3645852 2.6443772 -0.9137592 1.3393624 -1.1718615 1.4170891 0.3205939 1.9849427 -1.6715605 -1.1375713 -2.0270452 -1.0643727 -3.0158114 2.4697492 4.226481 5.0252414 1.206357 -3.3530784 1.0746864 -0.10576591 -1.806234 -0.680519 0.03683123 -0.712428 2.5934582 -0.6795759 -1.4360443 -3.3805156 -0.6341928 1.6372006 -0.059372276 1.3270196 0.6829088 0.23734143 -5.3744698 -0.29243252 -2.325683 -3.4607656 -3.533748 -1.5355641 2.3710096 -0.2824216 0.35190046 -4.765483 1.6467993 0.041843273 -1.2812524 -2.6067579 -3.3819344 -1.6626687 5.2162504 -2.2796516 3.98041 0.50563717 0.95065594 3.6270494 1.5828197 -1.4319664 -3.862887 -1.359348 5.0643973 -4.2137346 2.9225192 3.2071078 0.95601904 0.5008644 4.3077993 1.2831488 -5.6384277 1.2222672 3.8454804 2.6068242 -1.2581815 -3.9723887 1.0107615 4.270589 -1.010556 -1.138736 -1.8388823 2.80461 6.7191496 -3.9953148 -0.24507615 1.3146728 -2.950808 1.0082916 5.209522 -3.1749065 -8.345781 0.5427046 -0.3321932 -0.4595974 2.2814643 -0.5490993 -0.33500916 -5.206475 -1.065899 -0.48698694 -2.9086685 -1.9042348 3.28572 -3.2885072 5.8867874 2.837039 -3.418264 -1.6182417 -0.76358277 -1.150049 4.6582904 -0.32995105 2.356009 -2.5393214 2.8495736 1.0806015 -2.127499 -0.75719935 6.6191554 -0.09824811 -3.367865 -0.5540108 1.2495279 -0.7908956 -5.854319 2.2020776 -1.7715514 0.58923364 5.556017 -1.190346 -0.93078506 -1.6548126 -4.7919445 -1.8305504 1.8791007 -0.28603256 -1.7240659 -1.41481 -0.8428947 -6.1525307 0.40182287 2.6392746 0.122810945 1.2196413 1.5527861 -1.7221986 5.5590987 2.6135063 -1.6802953 4.4926705 0.7004715 1.856869 3.9875307 0.4201746 -3.1458547 1.2747096 -0.3038817 -2.2931304 1.3767011 -4.771185 -4.8782306 -2.4853044 -5.5137486 -0.11045088 5.1043086 -1.0597221 -0.026269995 -2.8722093 1.817875 6.9731693 0.48611525 -1.4765667 -1.8405669 -0.38905504 -1.2330642 -0.66374826 1.1714687 -0.14055663 1.4067489 -3.5264993 -2.2486212 0.245458 -0.8063016 -2.955691 2.9855416 1.7587187 -3.7926888 1.5703135 1.9599947 3.7680547 2.5640254 -1.3303254 -3.0150042 0.3515099 2.4988368 -2.3787384 1.6113075 -5.5184417 -0.03602749 -1.1688428 -4.0780344 2.4629602 -4.935806 -0.50342387 -2.27665 0.53057146 0.38217324 2.8166897 2.487235 -0.6309244 2.1155856 6.5017405 6.0432816 -4.057097 3.3894365 3.6571095 -0.6275869 -0.8917997 -4.6159897 -5.396562 -3.3138347 3.9118283 1.7455518 -2.3194177 3.5272276 -0.28750753 2.5944147 -0.402097 2.6223376 1.5427194 4.1516986 -2.7786872 0.919372 -2.9900787 0.6269941 0.70489234 0.12703285 3.200986	5-methyl-1-naphthoate is a member of the class of naphthoates that is 1-naphthoate substituted at position 5 by a methyl group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5-methyl-1-naphthoic acid.
53481777	6.0579195 11.547967 3.9908402 -12.005114 6.1988683 -11.179806 -5.2602353 8.710212 -10.103592 7.747398 14.774194 -13.636776 2.9935017 1.6081252 0.3944434 -7.954636 -1.7193596 7.960032 -22.196255 2.7531245 -10.285141 -11.257982 -1.8536284 -18.682617 -9.938986 12.471755 1.9528668 17.85837 -10.115772 -13.17052 1.3561486 -9.690352 -4.3529916 10.439123 16.444143 12.8408575 -5.4945197 23.488125 -4.4663157 10.502009 -3.9676251 -13.552429 -3.9594874 -4.4722095 -18.63627 3.2792978 0.6023958 2.9800973 -1.4049181 7.8512554 14.800582 4.979406 13.01069 6.1419644 10.824353 -12.806694 2.634333 0.3809495 -1.7675014 -9.927304 0.058104068 -18.788294 6.6494718 20.531136 7.7566195 2.93093 2.6939096 -4.228256 6.905779 -7.0607696 0.8870374 0.14709464 -10.892561 9.340213 -2.9484992 5.291776 -8.279636 10.206936 4.151889 6.1528378 -11.718997 -1.6103088 1.3847309 12.314701 2.1863437 -3.316356 7.62236 5.406317 22.44339 -8.170447 0.988195 7.87998 11.075716 -3.9097314 -2.5028033 2.4927292 4.5479517 0.46737742 8.234607 11.39724 10.376848 8.119446 -7.8548903 -2.736118 -14.382542 5.835162 -0.24478488 0.11948748 7.680572 17.767168 -13.372738 3.1446195 -18.461096 -3.864572 6.1366935 3.5302694 -6.804487 8.447463 10.638526 15.51504 22.164097 4.359306 -10.740078 1.4701797 9.089701 -31.974274 18.272545 24.291634 -2.270896 14.79178 19.361858 -10.5996475 -9.424691 7.8560653 13.178814 -4.7763057 6.9495034 2.4576638 25.386028 1.2593261 -9.807723 1.7773435 2.1658819 9.401581 21.3076 -26.290625 -4.213902 20.123056 -16.279604 0.81466496 5.2704525 -0.9892199 -18.240017 5.2154107 -7.8593326 6.618812 7.397716 19.169632 26.391462 -3.3547158 -16.638744 8.508197 -10.40219 -13.234107 15.902649 -0.6999307 10.209881 15.705095 -8.795287 12.299672 8.769377 20.584166 -0.0145144565 2.2905827 -4.441527 -0.696445 28.649637 10.2084255 -17.02971 -22.144653 1.6156828 4.355594 -10.472141 -2.3673618 13.168494 7.740713 -6.5169773 1.2278309 8.488544 13.846481 7.9700203 24.59515 -3.4884846 -4.0136266 0.9792671 3.3462722 3.482639 9.717598 6.860779 2.4684384 -9.548954 -2.0458808 5.7848577 4.351074 7.1500654 -7.9600887 0.6044508 -2.2684896 5.1720448 2.4990354 -5.970209 -1.3071172 6.35106 -13.337454 -2.537182 0.6561748 -7.457068 -0.9430826 16.271198 -6.5934315 -5.8985844 11.635924 -7.5110683 6.481187 -28.812971 0.6422593 -11.4764805 -0.06810547 -7.528703 11.719678 3.9062026 5.78783 -7.1410675 -9.410975 6.009597 -1.6618034 18.22535 -2.075664 -11.142005 -2.8361292 -1.3036844 -2.8447347 6.973063 -7.6565804 9.681247 6.6232285 -0.53383577 -3.2433412 -6.0376554 14.018142 9.568501 3.9162848 1.9091299 5.145784 2.332186 -5.798851 12.027225 -10.605992 -10.985795 -7.3336806 6.9049835 -9.6017 -3.0860217 -9.279542 13.411648 1.5582132 5.066937 -8.37474 14.271431 -6.612916 -7.5486937 -4.6993127 2.97278 1.9206514 6.5406704 19.652298 -4.584387 -7.0480003 11.795035 -6.9779344 -6.2400618 -0.21570322 -6.6619024 0.6686264 16.348074 6.661368 3.6805048 -3.2244115 10.490488 7.656166 14.760421 5.392334 11.375483 -6.239245 7.6760507 -12.64484 1.1679544 5.8354588 6.7122717 8.318629	N-[(9Z)-3-hydroxytetradec-9-enoyl]sphingosine-1-phosphocholine is an N-hydroxytetradecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxytetradec-9-enoyl. It has a role as a human urinary metabolite.
103996	-1.646918 2.5542283 -2.4052188 -2.4334393 1.6935179 -4.0805464 -3.885359 0.99165636 -1.0888023 0.21182668 3.164458 -3.2367342 0.4109448 0.9092298 1.5715849 -0.6351737 1.5332611 -1.0895692 -6.559993 2.3235939 -2.7824764 -3.2881474 -0.21291097 -3.138614 0.98371243 -0.27346414 -0.034303606 3.322429 -0.4166563 -4.0050874 -0.42642072 -1.6107411 3.1219435 3.4077234 0.023807842 4.140556 0.43863723 1.8926867 1.8367306 0.25749946 -1.8647584 1.3193549 0.6033785 -2.9825134 -1.3913298 -0.89851224 3.4685376 -2.2739067 -0.8790025 3.2016752 3.3136547 0.22229706 3.3080246 2.1371248 0.79933083 0.38561696 -1.273121 -1.1474345 -2.8284957 -1.5028687 1.2919462 0.5542018 1.2326628 0.7981213 -2.7231145 2.1769962 1.8985714 2.1596372 -1.6907058 2.1502092 1.8207511 2.184749 -2.9249642 -0.6357243 -2.2121522 -0.18899986 -2.425475 2.0051904 4.756151 4.325461 -0.39378753 -2.8451076 -1.2861041 1.1712098 0.49924985 -1.4759078 -0.24517342 0.118753836 4.13304 -0.58557826 -1.4792978 -2.4311728 -0.59578586 2.858931 0.4440595 1.4592723 0.83184075 -0.14189047 -4.055917 -0.040754005 0.8810879 -1.8076013 -3.5826986 -1.0452425 1.0115887 -0.4487989 -0.3700876 -2.219894 1.0145422 1.7508968 -3.3040922 -2.3343408 -2.5752861 -1.3326197 3.4005997 -2.1243565 2.5046165 2.2035148 0.014343191 3.6327882 1.328054 -2.8924313 -2.2348497 -1.0173154 3.8330538 -2.4595032 4.488757 3.2899404 -0.90431947 1.4697608 2.6945002 0.77953124 -5.2216406 3.9670763 3.8313446 1.3098115 -1.966455 -1.8316035 3.8771973 3.2695396 0.41612402 -1.6349095 0.0055725276 1.0603719 5.0139995 -5.443769 -2.0428412 3.0079415 -4.497105 -0.32748348 3.985928 -1.8724531 -5.2923665 1.0645711 0.08348128 -0.76093817 3.7444496 0.044749454 0.6429739 -3.6842635 -1.4322255 -1.4241247 -3.4913297 -1.9157724 2.9113994 -2.9983501 6.4052086 3.280622 -3.0465658 -1.7015872 -0.74777496 0.098741025 4.3186655 -0.73090345 2.3572876 -2.4301863 3.6021802 0.7737138 -2.652894 -0.5998774 3.0959873 -0.42307028 -2.3836317 -0.9187573 3.0066946 1.2187495 -4.1978273 1.6423326 -0.17397219 0.3337794 5.475688 -0.46878693 0.05920726 -1.0716864 -2.7883162 -1.0937245 1.4662029 -0.837362 -0.06770408 -1.6776229 0.26422244 -5.355987 1.3624198 1.1815819 -0.33312213 0.89396954 0.59208727 -1.1888447 3.044076 0.79252535 -2.246533 4.792508 1.3701547 1.5053246 2.712177 1.4023944 -1.9602748 1.2938486 -1.0153368 -0.54731625 2.426996 -3.9523494 -4.865573 -0.28715634 -2.7749689 0.7915769 2.7397392 -3.051188 0.5909829 -1.1382513 1.0422614 5.3855124 -0.16391897 -1.6120517 -0.93904984 1.6724224 0.32616073 -0.066732705 -0.1417371 0.15556341 1.0750809 -1.9837686 -0.7615672 0.91839516 -1.258987 -1.5564754 3.0740182 -0.084183276 -2.2461512 0.9821535 1.5024511 3.1439452 2.3824449 -0.14484562 -3.0427554 -0.01427865 2.7502475 -1.5402244 1.1783984 -3.6066885 0.012579948 -1.7176288 -1.7809753 2.52597 -3.0821173 -0.38684952 -0.61297023 2.232911 1.364837 1.39121 1.01937 -0.84253573 1.6507162 4.501958 5.14017 -3.2903836 1.4425321 2.9331784 0.45754373 1.0653319 -5.060179 -2.8462222 -0.41470328 3.4439938 2.1619012 -1.3449656 2.3075411 -0.43817618 1.9324523 -2.1804776 2.9067597 -0.036765832 2.9640307 -2.578654 1.4076996 -3.0679219 0.85321665 1.6999363 -0.09995921 1.262777	5-acetylamido-2-chloroaniline is an anilide that is N-phenylacetamide substituted by an amino group at position 3 and a chloro group at position 4 respectively. It is an anilide, a member of acetamides, a substituted aniline and a member of monochlorobenzenes.
122198259	7.4378366 12.813697 1.0286059 -7.7533684 -4.053093 -9.383989 -8.521609 4.041302 -10.457277 7.041372 11.790182 -7.6245284 4.716096 5.3486433 2.5471597 -5.980227 5.951812 3.4673307 -16.265625 6.3890743 -5.597667 -7.41544 -2.8119316 -9.390811 -8.468055 4.726211 8.960862 12.701175 -6.361436 -7.81946 -1.3577831 -4.9789414 -5.416401 5.8867426 15.485183 7.9028444 1.2927436 3.9200537 -0.8490536 4.4540415 1.4420742 -5.121075 0.1649782 1.6384325 -7.4857817 4.8523655 -1.2682658 1.0275865 -3.538504 1.1763841 8.183705 6.235941 4.325077 5.4697084 -0.18169078 -2.9293935 -2.2184534 2.1466913 1.9155111 -5.757681 1.5252292 -7.9915304 -0.2952343 7.9654913 1.8484834 0.44454014 4.86338 -0.11997292 4.147149 -9.212032 7.8813386 0.8883201 -7.892252 -0.4975189 -3.604979 2.9424894 -7.573729 6.895518 2.9834387 5.644178 -4.915038 0.76409554 2.2083313 9.9231825 1.6277933 -4.2562647 -4.244014 -1.5965272 9.776954 -3.4230545 3.8293815 1.4190464 5.5516553 -1.8060497 -1.601439 4.8192744 -2.3276222 0.48036554 -3.7641578 1.8749061 5.875434 -1.2278469 -6.8341928 -4.7572556 -3.4588313 5.3659654 -5.2384777 3.9469237 2.926463 4.424194 -6.2275047 -3.278051 -11.56221 -5.3826 -0.32958436 -0.35313705 -8.313397 7.920705 5.641477 10.38373 12.099264 -1.042789 2.9774332 3.3396356 7.6762724 -14.957014 9.48778 11.322359 -5.77886 5.3010817 9.662875 -2.9447255 -4.6991343 1.9460685 8.006868 -8.14852 0.994247 -0.7966985 12.624505 2.0290132 -0.8144938 0.834215 3.4031212 6.925578 8.4474 -14.092392 -3.0409818 5.940686 -4.5824876 -2.282941 -3.0729702 -3.022576 -10.716519 4.1480217 2.1892784 -3.810526 -1.680886 9.119971 11.696844 -1.5191029 -9.769338 9.184849 2.545841 -5.578199 8.483639 -0.16218068 4.4515 8.6119995 -1.870701 4.0643435 -3.9214077 12.240984 -2.0277596 2.3202586 -4.653817 4.1171155 12.114511 4.8334856 -3.925612 -7.108726 3.989076 1.6816498 -11.416223 -1.2134794 5.2899423 3.3794804 -6.614378 -2.4439352 3.6928287 7.04874 4.70935 11.764913 1.9683627 -4.88551 5.3934484 6.9530597 8.389035 1.498721 5.953994 0.99100435 4.1784973 2.589453 0.69539046 -1.2174673 3.28527 -3.3706253 1.6928253 -7.1162486 7.232298 -2.774404 1.2574097 2.9741635 7.0791087 -5.717571 4.3711023 -3.4221592 1.1476249 -7.3270483 4.5414715 -3.32793 -1.4691883 6.7875896 -3.1964085 4.0686426 -13.065798 3.4982486 -7.84287 1.3479435 -3.0356069 7.0263515 3.2704787 2.8316958 2.6131473 -3.6403513 6.057028 -5.766629 3.6630073 -5.818236 -6.5173745 -11.101154 -4.6876864 -1.8363374 2.1254082 -7.5099454 3.234382 7.017878 -6.305711 -0.27978915 -5.1375985 7.4125543 7.826825 3.6633868 1.1693542 3.692746 1.3577561 -7.0123796 9.969079 0.80703557 -8.406568 -4.2667255 6.7702136 -5.7609034 -3.4077477 -4.352037 1.9325557 6.3184185 11.436121 -1.1417376 8.355492 -2.1819181 -2.2124345 -2.3291414 -0.32829702 0.974112 2.0732546 10.241 1.4124244 4.217848 5.6077933 -4.0827866 -8.582245 7.4522195 -4.2510695 5.270878 8.518908 5.0914836 -0.33602995 -0.56995153 8.14118 6.3792677 6.834385 3.2570286 4.2699256 -3.2344675 -1.0067956 -1.5360005 -1.3961607 3.3950477 4.0022426 1.3690693	(6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoate is an icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid.
151021	-2.073961 5.348329 -1.2750605 -5.2875795 1.1968846 -8.884267 -4.375622 4.0357375 -5.792507 1.8200178 5.2807217 -5.3810544 1.4999355 3.533769 3.3126214 -2.2635436 1.604139 1.0559005 -7.561842 4.3406177 -5.50871 -3.01657 -0.62480235 -7.2845483 1.010634 -0.81194293 0.5581372 5.2731686 -2.707466 -4.9898744 -1.6838027 -3.0479429 2.6167173 2.6350846 -1.1385492 4.887571 2.932814 2.0002227 0.44218332 3.447831 -3.5818567 2.319618 1.9764013 -2.991838 -4.554859 -2.668566 5.959414 -1.5604335 -2.4861465 4.79587 6.9018855 2.2456896 1.4823787 3.558455 -0.19704455 -1.1715971 -2.1100726 -3.8093865 -3.547981 0.47577804 -1.0869188 -1.1525015 1.4226048 1.6977531 -2.8531709 3.8313498 0.2712686 -0.33281165 -1.0439961 2.859042 0.6225536 3.813494 -2.862369 1.9308159 -2.8809843 -1.656044 -4.21694 3.2293363 3.2102215 6.3373466 -0.39228076 -4.196624 0.5298964 0.87816274 -0.44936886 -2.877758 1.3582243 -0.9048588 5.837335 -0.1810832 -0.16423221 -5.491031 -1.0806726 2.7054024 0.46989584 0.39174387 0.070374146 -1.0253187 -8.565608 -0.43765628 -1.3497539 -1.5481806 -5.5820136 -4.4736433 3.707912 -0.14035942 -1.029741 -3.5759327 1.1262565 1.6659204 -2.8339288 -5.7748523 -4.7495027 -1.0055674 4.348521 -3.9905343 5.0438685 2.6186252 0.6866379 5.2005386 0.27100137 -0.9502508 -4.5436807 -1.4927723 7.7845635 -5.5401964 4.6413116 8.238082 0.44942874 0.37170666 6.808426 2.0738616 -7.555583 3.098261 5.3293357 2.3604877 -3.851722 -5.394459 3.8844545 2.2881036 -1.3744552 -0.77307487 0.65912974 5.006457 10.748215 -7.9251795 -0.7289529 1.5782696 -6.261787 2.0528781 8.769688 -5.46432 -9.816532 2.2769864 -1.707729 0.3428904 4.4443088 0.0019503832 2.069226 -6.6856947 -3.8113418 -0.99128795 -2.563256 -4.126053 4.486224 -4.110814 11.901212 3.4157097 -3.8538501 -3.714172 -1.2493336 -0.1504437 5.784334 0.25993073 2.4420388 -4.1632295 7.324579 1.9989924 -8.4832325 -3.9302547 9.093155 -1.6460675 -6.8002224 1.05416 4.6342077 2.3541477 -6.556891 2.2112002 -0.96117455 2.129055 8.245085 -0.7219692 0.6724389 -3.7809272 -5.9539676 -1.2095361 4.2223773 1.4380144 -0.14265262 -1.8722017 -2.1105108 -9.470718 1.0571682 3.6472633 0.06890324 -0.39310074 3.1289299 -0.3581946 6.71371 4.0090013 -0.091236144 5.66179 1.7015407 0.11604243 5.038426 1.9148936 -5.922592 1.5517395 1.3942508 -2.950477 1.775182 -5.2636037 -7.0979643 -1.2009565 -7.9402466 1.6913764 4.5253344 -0.1567766 -1.9742553 -0.8402845 1.6254408 7.721967 -0.87778205 -1.9865346 -1.710156 1.0687423 -1.986513 0.5004828 0.33979052 -0.28806174 1.1358559 -2.5637836 -2.9807367 0.16030727 -0.22831197 -4.6958785 2.1640759 -0.5991292 -5.4769406 3.2684197 3.739925 6.894521 1.8631673 0.64614165 -5.2236814 -0.039928593 5.3063364 -3.5249925 0.8356567 -5.0405993 -0.67847055 -3.9602048 -4.6825438 2.1506624 -5.30492 -1.513458 -0.4637462 1.9465612 2.2335966 2.3021812 0.8665474 -0.92382103 1.8084016 8.4869585 9.6610565 -4.5830283 1.7688848 4.903051 -1.467216 0.14254135 -7.204388 -5.970042 -3.3631003 6.8063116 4.786589 -2.3230946 4.7836533 -0.4625898 4.702883 -0.9924282 5.168486 0.1608796 5.7569423 -3.1584563 0.29053423 -4.440154 2.3211012 -0.9618266 2.5861046 4.131104	N-benzoyl-L-tyrosine is an N-acyl-L-tyrosine that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a N-acyl-L-tyrosine and a member of benzamides.
49859737	6.9068813 11.62333 6.466883 -13.560973 3.3458447 -13.480317 -5.102763 12.414529 -7.6307774 6.609598 14.605046 -14.628241 2.3222404 -7.7166753 -4.690984 -9.017855 -4.541458 10.890548 -17.389011 -0.5064558 -14.10303 -8.402725 -2.0141656 -23.1015 -6.332677 13.346391 0.71856564 14.741275 -11.504377 -12.106888 0.691217 -11.648829 -3.537329 11.081816 13.808505 9.87625 -8.223593 25.59692 -2.5781353 14.034028 -7.623321 -15.802482 -2.3601074 -7.57766 -19.071074 0.5671449 -2.7198257 6.3923078 -3.3789124 10.820497 18.542564 6.108301 11.302186 10.855969 11.895313 -13.687538 4.0882444 -4.291777 -3.382 -5.2481003 -2.75322 -19.317074 3.2916553 22.420692 8.568687 2.7063663 1.501604 -4.1670465 10.341025 -2.1062827 -0.6557956 -0.22571242 -11.248654 10.274809 -6.081568 1.0336354 -6.2730865 9.978104 1.8994148 5.9486966 -12.540734 -5.9513993 -0.6552303 10.932498 4.1727242 -1.5095184 9.413809 10.83221 20.72311 -9.142649 3.9836254 11.641067 9.181652 -1.9195931 -2.9851735 -0.12956925 7.7341194 -2.49793 10.768166 12.071749 11.946953 9.4131365 -10.02616 -2.4843094 -18.49952 5.8560333 4.5422106 -1.5881816 5.338513 18.20836 -8.480575 6.1992574 -15.302774 -1.0597425 6.1169567 1.2998338 -3.2622957 4.2930765 13.404954 14.316505 23.020134 4.7690506 -16.756588 -2.7196422 8.110375 -28.126211 17.119371 22.773952 5.0831795 12.674741 21.626152 -10.908791 -9.919352 10.266108 15.060915 -2.556291 9.656582 5.582832 26.63564 0.19609502 -11.181575 0.19219264 -0.35452646 10.633399 23.714535 -27.954622 -5.896761 23.148022 -14.891354 3.693293 7.4764843 3.3611634 -15.013609 2.0207973 -8.111353 7.666148 14.019144 21.598572 27.603516 -1.8921133 -20.634718 4.5037594 -12.419293 -15.106803 14.140147 -3.0016875 14.619546 16.416523 -13.9537945 14.852452 10.200508 17.86822 -2.280285 0.006913118 -4.714094 -3.5934227 28.195541 10.410544 -18.905008 -25.525665 4.447275 3.6482651 -10.053575 2.7856507 12.112654 7.2236094 -3.7287078 2.6551166 10.354689 16.0547 6.0217214 27.351711 -3.7816412 -1.8039573 -5.0427136 1.4055839 2.9152877 12.597384 6.7738395 2.676116 -17.965618 -2.6976032 7.4253664 10.13344 4.139375 -11.017346 3.1687264 1.7906158 1.5413072 5.9699016 -9.037527 -4.1043262 7.7233367 -14.931578 -0.89965904 -0.14037585 -13.476684 -2.7376678 20.247128 -4.3025494 -6.3426447 10.943741 -11.193929 9.322459 -34.25669 2.0220113 -9.449872 0.49787188 -13.296968 13.410928 0.85546815 7.813566 -11.931211 -10.965387 4.247849 0.96273255 24.155067 -0.6234606 -7.869819 2.601518 1.8995334 -3.8589635 5.6271906 -7.276185 8.317146 3.1578052 3.6735106 -2.4969852 -6.9466653 13.864179 11.606785 -0.8944105 -1.7327833 2.1034126 2.3180683 -3.3311667 10.610191 -18.163742 -9.500371 -7.022005 5.069513 -10.696945 1.9724631 -9.382674 13.460018 -1.1797153 0.44333038 -10.36932 16.013193 -7.7298574 -9.670054 -4.4117713 6.6694403 4.152738 7.06763 21.208855 -6.3129525 -12.440794 11.422639 -6.316327 -6.462734 -4.6437125 -9.791186 -5.0534887 18.057232 6.1464763 4.0433936 -4.401163 11.494472 7.327461 20.301914 5.3909645 12.868018 -3.6822839 8.345419 -14.535191 5.9118767 -0.4322878 9.940152 11.574573	1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine(1-) is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoserine.
7913	-0.27368036 1.4732722 -1.5933745 -1.7906358 0.21152793 -3.3331532 -1.3377727 1.5607661 -1.7483468 2.0538085 1.2400602 -2.6911023 0.8070687 -3.9644406 -1.4840891 -3.1045613 0.3902703 -1.4053593 -3.6188345 1.3597957 -0.84325606 -1.4496703 -0.7629047 -2.135224 -0.006355169 0.25989532 1.5942585 1.2344306 -1.503834 -2.6065898 -0.68311507 -1.1456228 0.5047095 3.1379902 1.0045514 0.7388249 -1.4364738 1.2584327 2.1062727 2.8544395 -1.8471426 1.3152952 -1.3015034 -0.60141313 -3.144509 -0.6668035 -1.0174263 0.4624272 -2.032624 1.7030702 1.574824 0.5568606 0.3863145 1.4676367 0.8010976 0.6374797 0.39984345 -0.93690276 -1.1418829 -1.580312 1.0854607 0.08425096 1.5399526 -0.38413507 -2.7832942 2.446545 2.060614 2.0211363 -0.7858486 1.4074404 1.6811886 2.4594107 -4.382468 -0.6214651 -1.7475569 -0.64548355 -1.6066684 -1.1234407 1.032678 3.8044283 -2.0398 -2.409886 -3.0684886 2.8473577 2.1150508 -1.6703951 -1.0771792 0.9746178 0.37645185 0.843366 -1.8048229 0.8798222 -1.6633499 3.0584185 -1.6681691 -0.7810469 0.823007 -1.6790907 -1.5016745 -0.16771126 2.4352324 0.049158428 -1.6725137 -0.7139111 0.6866026 -1.6200529 0.44301796 -1.1687375 -0.5231879 1.3455387 -0.60797846 -0.7046225 -1.9982725 0.83855325 1.820851 -0.7818847 2.6034956 1.2994862 -0.1304215 1.8094075 -0.017132899 -1.4840575 -0.9593337 -0.32118332 -0.33435294 -1.3956462 3.779194 1.9207115 0.4521072 0.86977535 3.1743536 -0.47458434 -1.8887637 3.291995 1.1797607 -1.1698673 -1.2313566 0.28564954 3.7494879 1.3165265 0.6052332 -2.1790946 0.0043234825 1.2012453 2.3506935 -2.1797082 -1.3979293 2.7200663 -2.447175 -0.14679506 0.7714044 0.24481952 -0.3199044 -0.19612584 0.5806697 -0.20008421 2.475005 0.4723053 1.3088478 -1.6517147 -3.2027926 -1.3816681 -0.18452068 -1.3360586 1.4173324 -2.2022846 3.9221456 2.025798 -2.2730486 -1.6447575 -2.0708313 0.67845905 2.1767797 0.17959175 1.106904 -1.5717169 2.0256455 2.1169007 -1.1390642 -3.0359418 1.2276514 -0.96881175 -1.3784511 0.3762058 1.0096978 0.45070845 -2.164883 -0.53212154 1.4101298 0.9024092 4.0398545 1.2233349 0.7511465 -0.6270079 -2.6144447 0.8962007 2.5217638 1.0221915 1.4688334 -0.4558072 -2.8159046 -1.980953 0.18840009 2.2693326 -1.202765 -1.0847844 1.5582538 1.912674 1.5815523 1.9665068 0.487832 1.1079932 0.2810355 -0.76633 2.473287 1.0956514 -1.9040853 -0.2789596 0.92641485 0.89072984 0.5595406 0.104870796 -2.2285037 1.0677074 -2.661562 1.2398602 -0.5122888 -1.1873276 -2.6911435 1.8061464 -1.0466176 1.2018251 -3.3863008 -0.33037147 0.616113 2.759457 2.057853 -1.5098468 0.37126666 -0.75984323 1.8569942 1.8463969 -0.48384753 -0.32529312 -1.2586185 -2.3047612 0.912052 0.20602071 -0.3483622 0.71012306 2.598635 -0.19870171 -1.0154482 1.9749465 -0.71914953 2.7703347 1.7242258 -1.8981944 1.3855178 -1.2784612 0.080872804 -2.5773175 -0.201413 -0.58055955 1.0886577 0.273388 0.93622106 3.3702433 1.7197134 -0.92679465 -2.071391 0.6024759 2.3556938 1.0212928 0.037539892 -1.3300633 0.12733012 0.60649085 -0.2813161 0.4035383 -1.3671303 -1.2623231 0.48625767 -1.1607771 0.85747206 -1.1297863 0.6198386 0.5643794 0.05230743 -2.418488 3.318647 -1.8493719 -0.009158716 -0.56805295 -0.04115443 -2.2106328 1.5231175 0.9829229 1.0821426 2.058403	Biuret is a member of the class of condensed ureas that is the compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed.
58321253	-2.3223383 3.068248 -6.2001424 -1.1160959 2.455408 -11.28163 -8.967157 3.4655073 -4.7512074 7.100669 9.106448 -11.301168 -0.70603657 6.814586 6.9471283 -3.8386457 0.6353864 -1.3496783 -14.878553 4.387948 -8.728188 -2.6469686 1.1455063 -5.6314936 1.4646677 -2.64052 -1.1660358 5.9212184 -7.6477194 -6.4085793 -4.954633 -0.45376796 1.1599149 6.093782 -2.8197658 5.704203 -1.867867 3.8786476 0.58487666 -0.61909974 -3.1841216 1.5563813 0.96501076 0.4609201 -4.170797 -1.5144365 11.222359 -7.137176 -6.216941 5.3972716 6.6322794 3.2376783 5.775993 5.020027 -1.3389031 2.2256794 -8.985731 -2.930039 -6.3747444 -2.393679 4.949116 -0.6363201 -1.1537 -2.6610863 -5.2814326 2.696713 2.642075 4.009997 -1.6422054 3.9151165 4.341824 -3.031448 -2.2571845 0.8399997 -4.0013123 -4.936798 -6.9282165 6.2161994 12.595537 11.681734 4.505537 -7.9608264 -2.9931064 3.0678527 -2.93247 -1.3203871 -2.628661 2.8725855 7.6511564 -0.65252215 0.14483896 -5.7630863 -6.4463053 1.6915646 0.5655447 2.80753 8.638218 -5.4417996 -6.4848905 3.6674075 -7.5530744 -0.797526 -8.362425 1.1499035 5.6448255 -1.0488985 0.06305201 -6.513632 4.048019 1.961487 -13.566284 0.7744489 -2.6465173 -4.769705 7.7312746 0.2946707 5.896158 0.61482745 -2.0432723 10.180332 5.104766 -4.439633 -7.1252365 -7.804313 9.1107435 -2.0192497 6.1807704 4.4329777 2.2920847 4.9919496 5.046068 -1.406498 -3.5915973 3.3180764 1.976438 -0.6373267 1.6745547 -9.537869 0.9923584 5.02591 -5.280072 -1.9758377 0.7344848 0.2902497 14.416402 -1.567271 -5.232293 5.1449747 -5.633388 -1.7182063 11.612088 -9.065805 -4.753081 -3.7738366 -1.8103635 0.49399072 4.2119 -0.8786865 0.11533716 -2.5709863 0.84094524 -1.4789724 -6.9980307 2.175992 8.340389 -4.6510243 9.591065 2.4946227 -5.3942366 -5.750658 4.6030455 0.11221456 8.273557 -1.0583838 3.5793476 0.22516888 9.682585 2.7764058 -5.0142 -1.4125476 6.123728 5.316197 -4.811077 -4.054071 3.313274 4.257305 -6.208006 4.010326 1.3267472 -0.54888666 10.95136 1.7388262 3.170132 1.2063966 -8.697853 -4.5514073 4.662542 0.5477141 -2.0545483 -4.702211 -2.7230701 -17.291168 5.1880155 5.7249494 3.9536288 4.1409473 0.97283995 -1.7869779 10.628559 6.5951414 -7.439018 10.092839 1.2417045 5.249077 5.38638 2.1736817 -0.071678996 2.9358802 -3.7930803 -4.984164 -1.5579531 -12.235663 -7.8855286 -1.7136935 -5.4005423 -2.4382043 9.525442 -2.634955 5.0425525 -3.414555 3.3049479 13.939191 0.38213244 0.45635557 -3.0995352 2.2211888 -1.5109278 -0.4341902 0.64134264 -2.1878633 2.7539818 -8.2819605 -2.767001 2.4015512 -3.5798378 -1.9659002 10.015328 -2.9201958 -2.2462447 3.7850344 -0.82434165 7.4774456 5.9551177 -0.36820182 -8.931059 1.1206853 1.9560783 -4.6769166 2.165098 -6.4943414 2.658018 -5.5002275 -1.5712757 5.3699303 -6.4040656 -3.0719657 -3.329375 5.8258677 -0.73977184 7.932802 1.757148 -2.102662 1.3308388 13.749949 12.362019 -6.3988056 5.5821915 4.7067347 4.7742004 -1.2555448 -8.741662 -10.360535 -5.053474 8.267084 10.620129 -7.572866 10.306659 -1.8607256 5.829272 -0.03694112 6.270988 -2.0601192 8.578965 -2.5922163 1.8408554 -3.709397 0.5261089 4.313698 5.172492 3.7930045	4-aminoazobenzene-3,4'-disulfonate is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4-aminoazobenzene-3,4'-disulfonic acid. It is a conjugate base of a 4-aminoazobenzene-3,4'-disulfonic acid.
443453	7.0119925 7.050104 0.26929936 -3.29398 -6.2392173 -5.336772 -3.5366287 -2.4244356 1.3022791 6.375751 5.527551 -5.1127005 -2.0847614 7.4334316 -0.4219585 1.3819693 14.176808 -1.4461178 -7.355039 6.1898565 -3.0958996 -8.628112 -8.919517 -1.3392577 -6.5830812 1.007225 0.42197302 11.147438 -0.62791634 -2.8564065 2.045613 0.85920084 -0.84424716 6.877038 9.910435 -1.7610989 -1.7572527 5.7592044 -2.38043 1.492188 -7.946324 3.5368838 12.693696 -2.2758603 -2.37629 -1.5541055 -0.084993824 -0.38807258 -5.379468 2.4683554 7.4638352 -3.5453804 1.2209916 2.7713513 1.8392076 10.06534 -0.6750838 8.867692 -1.2463646 -0.95436865 7.269544 -6.84625 -3.3135421 13.508457 -3.5985863 -1.6402409 3.2030156 3.0182881 3.3580952 -2.483482 -2.6760538 2.642979 -7.0522375 -3.133291 3.4084318 -4.344554 -0.5714499 10.244081 3.929981 5.734965 -4.809658 -3.8086214 -1.9869981 8.586836 3.933273 -6.5715404 1.725728 -2.2884479 10.384906 -2.7288654 3.6266012 -0.36119455 -5.793381 4.2044725 -4.33166 4.3128843 0.11933547 0.8410078 -6.396626 -1.7617049 5.3836403 -8.09839 -8.385211 0.3191292 4.390635 5.1290417 -6.392438 -6.2202854 -3.9451048 8.9214735 -4.6149383 4.1978817 4.6676188 -0.041825958 8.291986 -6.761557 -1.045193 -1.8091279 6.754436 6.533265 0.547424 3.239972 -5.5848074 -3.1650681 7.709807 -8.417082 8.058427 3.1152582 -2.180466 6.6221232 -0.25549692 1.7272842 -11.982591 3.6516032 12.410096 3.602141 4.6146603 3.0847456 12.493636 6.137041 -4.0555224 -1.110176 2.4181323 4.4797387 3.1982112 -7.8152485 -8.161335 7.6377764 -3.2151604 0.984892 -5.0476527 1.1336018 -5.6472487 2.8497033 5.4989977 0.16607024 6.845464 5.589699 6.448349 -3.2216578 -6.9413857 0.23514932 -5.171929 -2.3255234 -10.099437 -2.3873925 13.426779 2.8941884 -5.301965 -3.6796722 -1.1092962 3.9594393 3.1900709 -1.614002 -2.7687385 -2.426526 2.2724411 6.508311 -2.6095974 2.9717994 -3.1190825 2.2370896 -7.2697587 1.5730064 5.50551 -0.28114334 -4.224964 0.4944445 3.240221 0.99741864 9.332915 5.44728 5.076939 -5.353491 0.40106475 2.2697268 8.805705 -0.57921845 3.059923 2.9625316 0.9558198 2.2151468 4.49014 9.662488 2.7350905 1.2300634 5.9512596 0.082012594 3.2324781 7.275258 1.8072033 -0.80813634 -4.8039517 -6.9035573 5.9603896 1.2722721 -1.9527029 -6.2337646 3.608498 4.1443853 4.1436157 -2.564021 -4.829583 1.4741753 -3.085065 -7.5223207 -3.8246384 2.4286444 -0.40355948 6.2629967 -1.0794512 0.23574334 2.2946737 -2.4323752 1.3522413 5.208631 2.758474 0.59832025 -3.8020515 -8.442065 -2.9467819 -1.586228 -6.4168215 2.2253182 -5.1746597 -4.910907 -0.5305371 4.6319246 -3.7217586 -4.4089603 4.243857 1.5603304 -3.3669965 2.391627 1.9920161 7.641162 5.588743 -5.941931 1.7441506 -1.039279 -8.298199 -1.0686262 -3.4332972 -0.99945825 -5.085541 -5.4478755 3.9449365 -1.5157826 5.404352 -3.5305116 -1.0635834 1.9351571 -2.0264368 9.269888 5.3170156 0.23493543 -3.5265858 0.8864363 -4.2204466 -4.1101646 -10.237942 -4.049002 -2.052381 -0.97754085 -0.9384453 -6.7304482 -8.878607 -1.3170406 7.4497867 2.0999246 6.3506827 -5.195185 12.899708 4.4940624 -3.3557 -12.652378 1.8961375 -5.486899 4.1714745 8.196645	Gibberellin A15 (diacid form) is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A15(2-) (diacid form).
11106	-0.25170386 5.68698 -5.1739783 -3.2267778 2.5312924 -3.9259343 -7.1827087 3.1773891 -4.0060835 4.909146 7.2350492 -9.545729 1.0405867 9.544308 5.6031303 -2.858126 2.2768717 -0.55867815 -12.012402 3.9712255 -3.4289927 -3.200447 0.048042417 -5.188668 -0.97905844 1.223605 -2.0032325 4.9451227 0.10977055 -7.563267 1.8566571 1.5410019 0.78705007 7.268565 2.9726694 4.05945 -1.2257756 4.4296246 2.6068509 -2.7320654 -0.66464794 4.102892 0.6322507 -4.45443 -0.5413309 -0.021054199 7.336495 -4.6656823 1.7994225 4.249792 4.814519 -3.059941 3.5162883 2.8370512 -0.5950264 -0.4679662 -2.2876508 -4.475029 -4.9867053 -1.0078286 -2.4836578 0.19421351 0.32255003 2.7708 -4.029659 -0.8656785 -0.72319657 1.6104289 -2.4436803 2.0982888 0.75606775 -0.19434395 -3.5738475 -0.9363265 -2.4866211 0.7861618 -3.944781 5.5212784 8.4485 5.967662 2.1955078 -3.22049 1.6637623 1.2431616 -1.1044861 1.755663 0.96042943 0.33347577 4.8709 -3.8518503 -3.3894775 -4.874348 -1.7292881 -0.70348877 2.0074015 2.138098 0.22127172 -0.66517586 -1.97159 0.5836587 -4.09962 -7.643381 -3.621004 0.42362848 3.0790462 0.91839695 1.0266379 -4.5916233 0.64609194 1.921281 -5.8566008 -1.2690445 -5.7621913 -4.5257225 8.439619 -3.0778275 4.0255747 3.6184528 0.4568379 6.144101 4.953455 -2.224702 -5.6555753 -1.8659012 8.048947 -6.0761743 8.833326 5.1178713 -0.77405715 2.3459036 5.24464 0.66625893 -9.809791 1.8336654 7.0926113 3.5432477 -0.22201812 -3.397114 2.7654257 5.087593 -3.6228864 -2.484014 -2.6056633 2.787407 6.72189 -2.9359765 -1.0022495 1.8642641 -7.269806 1.1750634 7.003483 -2.810738 -12.575955 1.5455657 -2.6586454 -2.651344 2.6552851 0.6379024 1.0726333 -8.731686 1.0960529 -1.9244367 -6.989027 -1.2945254 6.054872 -4.400338 7.841171 5.981283 -0.2824393 0.0948029 0.5962269 -2.593925 7.3224516 0.8499394 4.5374393 -2.962862 3.5559597 0.64776653 -2.4318671 2.6861327 5.003168 -0.7959488 -2.7997947 -2.8671057 5.2605176 -1.5266125 -6.7364755 4.7905893 -1.9222167 -0.28324497 9.168356 -2.362948 -2.237383 -0.9765303 -3.3375993 -3.5420487 -0.85190195 -2.5643187 -0.99643093 -1.3480814 4.9396152 -6.6755533 0.23167534 -0.059860736 0.01620099 2.0670812 0.10414381 -2.576067 6.759716 2.705491 -2.9892867 9.994886 5.1501 6.4901776 5.72483 4.4997387 0.38547665 7.3124456 -2.8007524 -3.5381508 1.5136578 -12.669666 -6.996798 -2.612201 -7.2639313 -0.2891103 7.526743 -5.7075796 2.1781325 -4.7752824 2.3749595 10.19327 0.57166433 -4.497801 -2.2576756 3.0161555 -1.5973065 0.026990592 3.7024827 -0.9118196 2.0796611 -5.9554353 -2.5146158 0.56113225 -3.4360905 -1.7363183 3.99197 1.4747515 -2.7083192 2.778241 1.9079223 3.3102298 5.8086324 1.490288 -2.8899357 1.3547568 2.6242256 -4.0114393 1.1277983 -8.272306 0.16315083 -1.2417514 -6.517381 6.199207 -6.529994 2.7538092 -2.4863772 0.42926073 0.1737985 7.1194825 0.48951852 -0.18941526 1.6396149 6.119069 10.200422 -7.0489874 4.7824984 3.609242 1.9407917 -2.8803098 -4.52654 -6.871164 -0.92106426 7.5667686 1.2072806 -2.0755436 5.490961 -1.8328705 2.1357362 -2.4907718 -0.66172475 0.06641862 5.1266136 -3.6218147 0.34508166 -5.7980947 1.2204127 3.7632303 -1.3615545 0.9097186	Neutral red base is a member of the class of phenazines carrying methyl, amino and dimethylamino substituents at positions 2, 3 and 7 respectively. The free base of neutral red, which acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has a role as a dye, an acid-base indicator and a two-colour indicator. It is a member of phenazines, a tertiary amino compound, a primary amino compound and an aromatic amine. It is a conjugate base of a neutral red(1+).
3830	-1.3480881 6.6202455 -0.4953672 -3.0951736 2.886886 -3.978745 -6.988408 5.887487 -0.7721723 3.6646032 3.6657052 -5.160244 1.1000105 5.9712486 4.7768693 -1.9847722 0.587304 0.83248925 -9.75353 3.049281 -5.982809 -2.3456516 -5.4494095 -4.021333 -3.2027802 0.38281268 -0.60782415 4.6187162 -1.1322664 -4.2180824 1.303355 0.7924344 2.819583 2.0856023 3.22206 3.203729 2.9682987 3.5574086 1.8882416 -1.8899711 -1.165399 0.19499436 -1.623148 -2.412439 -2.7869492 -2.7378294 5.2006307 -1.5302483 -0.03322473 3.953022 4.573087 -0.3627548 4.232477 3.089298 0.898682 -3.2862067 -0.25374746 -4.5056596 -4.4405913 -2.0449226 -1.4806354 -1.3595041 2.016772 0.83213174 -1.9613916 0.5152529 -0.88524985 1.018354 -0.46102652 2.6462379 -1.6685107 0.73800224 -3.6162157 -0.73962647 -2.4429486 2.0380824 -4.092483 4.1515756 3.3035502 4.8785877 0.6314302 -1.6604624 3.6906617 2.5206852 -1.6793091 1.2705927 3.7828662 -1.5475383 4.023845 -3.491803 -3.0887034 -4.2232375 1.0915356 -1.1113719 0.45518962 0.27899277 -0.1337634 -0.19197291 -2.96957 -0.86440384 -3.0573983 -1.6876397 -3.9512455 -1.6990998 4.161685 -1.1520098 3.255066 -2.396959 1.485364 2.2054818 -2.728821 -2.6726694 -3.946023 -2.8047109 5.7419405 -3.9361348 3.3300776 2.164967 3.916633 6.1888604 4.029873 -1.6044604 -6.9234023 -0.38370675 7.250131 -4.0446115 8.280621 2.8349037 0.4344611 3.7961056 5.3628297 0.80138737 -5.9417586 4.7364063 7.8202834 1.6176097 -2.0563126 -5.8722005 4.8108544 7.765595 -0.17178625 -2.3477454 0.9912508 7.421439 5.2963552 -5.58229 -0.838862 3.3167822 -9.832151 0.5858025 6.4820395 -0.26019007 -10.387557 0.8163387 -1.4093306 -2.8302944 5.1703944 1.2785131 3.2883608 -7.0129933 -0.69378793 0.11901393 -5.196232 -3.575869 4.5582824 -5.0566497 6.7595916 2.7708762 -0.31864893 -1.942626 -2.0030046 -3.9746008 6.429576 -3.811866 3.2934308 -2.2535264 0.670203 -1.1832436 -1.278949 0.1931446 4.777773 -2.4222684 -0.117489174 -1.774258 5.8920193 -0.7691801 -2.5055819 2.0633645 -1.710443 -1.6777 9.01245 -1.3112347 -2.5950027 -2.1601374 -3.9719746 -1.8847679 -1.2704742 -1.9975616 -0.65229094 -2.7959144 2.8818157 -6.7421355 3.198977 3.8338432 -1.1189922 2.660568 1.0908277 -2.215529 6.5514874 3.6153023 -0.62086713 6.790334 4.336045 3.765899 4.105 4.332636 0.21797279 5.2088103 -2.0125875 -1.9485002 1.7769463 -10.605261 -5.237188 -2.1466303 -5.6179557 -0.04515776 6.400213 -4.579318 2.6534605 -4.34384 -3.3760204 5.1567407 1.139235 -2.8672893 -0.66335577 1.1035041 0.09186107 0.49733353 3.754584 -0.653044 2.102337 -5.181373 -4.300681 -0.89539003 2.1269648 -0.62782025 2.490834 -0.2668457 -1.4046991 1.0698503 3.6886158 2.9416366 4.964186 -0.939404 -4.7311683 0.7998904 2.9893394 -7.68235 -0.4503752 -5.0641413 -2.5676346 -3.051917 -3.4446936 5.2757154 -5.2040443 0.27098313 -2.3179638 2.15597 0.49293947 3.6765313 0.27399153 1.3912088 2.3194058 4.561226 10.029271 -5.1169143 4.5087967 1.6654278 0.064046845 -0.44301182 -2.862185 -3.5763283 -1.6534178 4.043421 3.1488094 -4.3977194 1.3059592 -1.2866285 3.3240757 -3.8710246 3.060564 2.1643524 2.895486 -2.1621943 1.1845055 -2.7358525 1.2457737 1.9028991 -0.8666316 1.8163574	Kinetin is a member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group. It is a member of furans and a member of 6-aminopurines.
2097	-1.4988085 2.9282436 -1.8205646 -4.0866656 -0.88507915 -4.0747104 -2.959077 2.5493417 -4.2604103 3.1133509 3.2344322 -4.5150075 1.76034 2.338604 1.1965201 -1.50943 0.8514459 -0.8443997 -5.127778 2.1922174 -4.648246 -3.5710034 -2.5918407 -6.200344 -1.5737635 -0.2841676 1.3700248 5.7530394 -1.6242294 -3.7491808 -0.18643731 -2.0085535 0.82300025 2.5669854 1.3859642 4.384501 0.10427917 3.296026 -0.42463356 2.7917352 -1.787609 1.3294857 1.4440107 -1.43229 -2.649944 -1.5164642 4.1188207 -1.2474772 -1.6017087 3.8373601 5.4152737 0.70392275 2.008634 2.2171953 1.1483846 -0.9997988 0.35762256 -0.29711568 -1.3164525 -0.824216 -0.2684742 -1.5440934 0.8673575 3.5248458 -1.9922167 3.362739 1.853551 -0.0531573 0.57099366 0.9607045 1.3509569 4.010414 -3.4845023 0.8400849 -2.215849 -0.5620141 -4.4158683 2.370332 2.8301663 3.8470204 -2.3774424 -2.2601209 -0.35391426 2.1524198 0.9586848 -3.2819567 0.119637296 0.029789865 5.495198 -0.0947009 -1.5738703 -2.48514 0.040154412 3.3346286 0.22015704 1.4375099 1.0454825 -1.5064651 -4.28831 0.36581928 0.49293503 -1.5693381 -4.478871 -2.635265 0.3650483 -0.28906357 -3.019328 -1.8971676 0.63880646 2.5367157 -2.7913518 -3.9763217 -4.4624033 -0.43388397 1.8149446 -2.8777113 2.364044 2.2783916 0.7731879 4.7773857 0.53245604 -0.2507606 -2.1198363 -1.064402 3.517263 -4.316566 4.3761473 5.514256 -1.1720994 0.47705424 4.5758166 0.6098711 -6.3152423 2.2571785 3.4970922 0.64925903 -3.1479998 -1.6387558 6.09439 1.1699052 -2.8175554 -1.3779429 0.24713118 3.7973464 6.2806387 -7.626155 -1.1746683 1.8914022 -5.0373235 1.3274461 2.6259708 -3.2913604 -7.2959065 2.8777463 1.7108363 -1.4146458 2.88249 2.3904638 2.1393425 -3.7872543 -2.5523565 0.1870338 -1.8072014 -4.489245 1.0893269 -2.4465215 5.4184604 3.6284087 -2.738244 -1.0974268 -1.4778986 0.10556178 3.0450063 0.71370965 1.0309819 -2.8771439 5.9069777 2.6253173 -5.1082263 -2.5973818 5.7028656 -1.1315808 -3.3060882 0.44352785 4.051297 1.7417396 -5.244215 1.2964702 0.67715657 1.5938847 5.3559394 1.1028262 0.620439 -3.162315 -2.574932 -1.2416675 3.1858025 1.6423956 1.2631687 -0.31842613 -2.049449 -4.3346395 1.7121072 2.9475918 -0.799188 -0.5764395 1.9196405 -0.94722855 4.6195493 1.8905196 -0.6170972 3.373984 -0.011422813 0.035760626 3.0243063 1.1231469 -3.18573 1.0518152 2.363439 -1.2320436 1.1448289 -0.45004952 -5.580974 0.17412314 -6.9894166 2.3682232 1.9020071 1.1335617 -2.1769023 1.4677502 0.11857626 4.9071417 -1.0311626 -3.531383 0.70333815 0.9120443 -0.2803338 -0.15279815 0.2940215 -1.4547547 0.58652765 -0.5635246 -0.19862285 -1.0811422 -0.51687396 -1.7595448 0.64668655 -0.35072967 -3.2724087 1.934395 2.8678405 4.0744815 1.8634763 1.011909 -3.09243 -0.354501 3.4310503 -2.5616713 0.65799624 -1.8955101 -0.7211229 -2.8558245 -2.3573763 0.63098353 -3.8699527 1.3591719 0.94749486 1.2092111 2.1421404 0.02047439 -1.1022751 -0.6387929 0.97246504 4.403987 5.977092 -3.4560425 0.80805063 2.468657 0.596689 -0.58432794 -7.121228 -2.7320926 -1.9057854 3.567174 3.111712 -1.7238004 0.706276 -0.7363696 3.807871 -0.65071523 4.393212 0.09133871 4.9852166 -2.415139 -0.7239932 -4.9297705 0.31031805 0.51187325 1.198088 2.9580832	Alminoprofen is a substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group. A non-steroidal anti-inflammatory drug, it is used for treatment of inflammatory and rheumatic disorders. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid, a substituted aniline, an amino acid and a secondary amino compound.
120282	-0.16540018 6.719427 -2.9309382 -3.9035423 2.687935 -6.218389 -7.4108124 4.1323733 -3.4561174 3.680795 4.8226213 -6.770221 0.36576512 5.011557 2.1728885 -4.1913795 0.6533687 0.7444322 -9.063552 2.9350746 -3.3849645 -1.111001 -1.0719656 -5.324368 -1.0281081 -0.9728396 -1.2173097 4.118018 -0.5950403 -4.7127395 -0.62301964 0.013822626 1.7054696 3.3200629 0.9552533 2.6209304 1.6446278 2.082164 2.3769455 -0.30996633 -2.3156505 3.8302827 0.4951062 -2.3642087 -3.875008 -1.5805591 5.672886 -2.0558603 -1.2457527 2.7181814 5.924887 -0.0050822496 1.5541557 3.2161615 -1.6644745 -1.7677406 -2.3647518 -5.0169344 -5.365208 -0.046489924 -0.6980624 0.37038904 0.19924039 0.9102446 -2.6784391 1.5337639 -1.1467975 1.7242733 -1.8735075 3.2553651 0.2361966 1.4378723 -3.8354528 -0.3648678 -2.0043325 0.7127934 -3.8783872 4.4251766 4.6401477 6.2299995 1.3396393 -4.0396724 1.319421 1.2870954 -3.345631 0.25249028 0.453008 -0.70575917 3.985715 -2.3359725 -2.592267 -5.694226 -0.7229017 1.0038953 0.7922086 0.33839142 -0.7337678 -1.4976575 -4.9257193 0.4487716 -2.7560177 -3.1783285 -4.4197373 -1.3214685 3.490357 -0.08689237 1.3956046 -3.1002197 0.46141788 2.4029438 -1.4827402 -3.3359003 -4.8846884 -2.507448 7.7801566 -3.4553823 5.5800104 2.662857 1.880029 4.9751325 2.150972 -2.1463208 -6.461443 -1.7354547 6.7023673 -3.816024 6.8467393 4.331686 0.97886074 0.31551227 4.9799447 0.7356003 -7.531796 2.5765035 5.9745646 3.0775576 -1.7813734 -4.1553383 1.6876055 5.1125603 -0.90926003 -2.3463674 -1.036064 4.2861705 7.498112 -3.1024137 -2.0156035 2.89636 -6.95914 0.97867155 7.8484426 -2.5146468 -10.379758 0.8069301 -1.6929716 -1.2395064 3.1568418 0.47109613 0.8303207 -7.7911415 0.06889817 -1.9153845 -4.6455755 -2.2140548 4.681004 -4.6805215 9.375056 3.4967628 -2.199278 -2.479122 -1.205919 -3.5035505 7.1455054 -0.7532519 4.410533 -3.121056 2.9660244 -1.2505394 -2.740111 0.2766623 5.9802613 -1.2124546 -2.4163222 -1.7137132 4.4526362 -0.29346618 -6.419461 2.3645055 -1.6412826 -0.91566324 8.791281 -2.7692242 -2.4880033 -2.839344 -5.6208935 -2.1899722 1.0125836 -0.79290646 -0.4616835 -1.5848409 1.2652049 -7.6424785 -0.01013051 3.1738958 0.12717915 1.1906143 1.3354132 -1.3736526 7.8543196 3.391853 -1.4131373 7.7428193 3.1649358 5.110297 5.4169397 3.8942013 -1.8132213 3.323496 -1.4039646 -2.8827522 2.5108294 -10.50533 -6.236255 -2.621916 -7.8658776 1.2233622 5.5794406 -4.952598 1.4561162 -2.940988 0.40320212 7.488355 0.21236087 -2.8416655 -2.4718776 1.8389822 -0.06334042 -0.44568866 3.0213306 -0.7281758 1.7045939 -4.8698697 -3.454464 0.65415967 -1.6993089 -3.4145908 3.3870497 1.1284056 -2.580257 2.3319705 2.7843294 3.559273 3.8503194 -0.43326294 -3.359475 2.3297338 2.3445823 -4.3304925 1.2848259 -7.1895533 -1.7259923 -2.517031 -6.7841496 4.0871325 -4.8113155 0.105904855 -3.52743 1.7154638 0.94671005 4.0324593 1.4022862 -0.07869768 2.537073 6.350551 8.810234 -4.678441 4.5294113 2.8386521 -0.8303407 -1.3014609 -3.1421185 -7.405089 -1.6818231 4.8703694 0.8891278 -1.81849 4.6470776 -2.0966997 1.6739378 -3.646271 0.9955866 0.6192643 3.9357522 -2.5130298 1.041507 -3.0749347 1.7418548 1.968704 -0.97478527 3.40344	Phenazine-1-carboxamide is an aromatic amide that is phenazine substituted at C-1 with a carbamoyl group. It is a member of phenazines, an aromatic amide and a monocarboxylic acid amide.
467296	-1.6881517 5.1415133 -2.5583577 -4.2900724 0.07191749 -12.970404 -5.987283 2.5422113 0.056714088 2.6275702 10.8759165 -10.146924 2.5569446 15.579488 10.950114 2.357693 9.192943 0.8103628 -17.22921 8.517135 -4.236758 -9.965833 1.2959003 -8.276204 1.2010332 -0.30735183 0.3536818 14.03983 -3.1072671 -2.394162 1.3045324 -3.381936 6.4842715 7.691461 1.7155159 3.778102 1.6303904 3.999269 0.29720682 -4.2213597 -4.3002944 4.638439 -0.07681748 -10.070146 4.107404 -6.492315 10.624559 -5.915865 3.5426767 12.400041 8.751838 -2.3017 4.9173355 4.771222 -0.18970516 4.2662373 -11.873933 -3.8201334 -4.322608 -1.5180234 -3.985955 -4.5716867 -3.5454946 5.015837 -0.91635543 -4.8939886 3.2504907 2.4697537 -0.93060845 5.9314027 5.113428 -0.47106084 -0.7519026 2.6468592 -2.5683095 -7.099401 -12.976864 15.506112 11.966668 9.948998 1.1508781 -7.357401 -0.8628959 -0.56317466 1.7651166 -4.416211 -2.3008113 -5.61213 16.06858 -5.209741 -1.4176773 -8.594814 -1.1402049 1.5049324 3.0500238 3.1325235 3.5530157 0.62124795 -7.312717 -2.066068 1.8981545 -12.561342 -12.650527 -3.6399376 8.36573 3.1726632 -2.810313 -8.971428 3.140311 -1.7669551 -6.30562 -2.899719 -2.5757427 0.27458113 12.364567 -6.5853615 2.0212803 -2.3022637 3.5639398 9.283219 6.339532 0.034703713 -7.852679 -4.0655193 12.636652 -11.908529 8.887126 8.076612 -7.459554 4.371904 2.9354377 2.1536622 -13.663039 0.04815516 15.844057 9.549745 -2.6805983 -4.646864 6.474389 11.670766 -5.305176 -2.733289 -2.785151 5.700838 13.847635 -11.298155 -2.9984276 1.2337006 -9.937169 3.589898 11.505027 -2.914267 -20.527006 4.629111 -4.060004 5.9249563 11.494488 1.8478692 0.18024845 -11.077857 -7.738376 0.053667367 -1.7136768 -4.755778 9.872321 -5.181443 17.799585 7.6283846 -5.799118 -8.221558 -0.5535059 3.8983004 9.18413 -2.3160665 2.5223753 -1.3041811 5.2664003 4.6866574 -5.764847 5.8686156 5.698355 -3.1040487 -14.90286 -5.0756073 6.021121 -4.314714 -7.1000214 2.1433625 -0.11002874 4.619437 5.6756525 -0.9206247 2.340635 1.3909819 -10.253298 0.5558952 7.8380623 -4.547252 -1.7857401 -1.5138328 3.6051664 -11.43089 5.5778294 6.229747 0.19202508 -1.0386467 -1.1355278 -2.073778 6.989314 5.032205 -1.6681268 6.836083 -0.8629232 -4.7731595 4.5767517 1.6642321 -1.1860186 4.8700256 0.72019017 -5.193883 5.634501 -10.526033 -7.9506893 0.17682612 -8.784282 -4.530164 6.220602 -2.300776 1.4647435 -6.024293 8.635542 11.553296 3.7809489 -2.2857103 -5.5027156 1.5237262 -3.2719076 2.2935863 -0.9280862 -5.8509946 0.7252879 -7.5019016 -6.703726 0.7500179 2.809288 -2.9141119 2.2831786 -0.79626215 -2.4316635 1.6331426 2.7990663 10.949992 3.4810886 2.2735357 -4.9779906 -0.23183045 2.1021123 -10.092341 0.9936509 -5.272631 -1.6156611 -7.574054 -6.870839 3.3537364 -11.59113 -0.4474719 -0.87626255 1.8059417 1.920014 6.7845683 4.601203 -5.162068 0.56848365 15.004765 12.335899 -4.9603286 6.0181675 6.765794 3.4364321 -0.31808242 -14.584945 -9.211447 -7.9393563 8.64495 9.513619 -9.841786 4.1559095 -2.1944613 10.454066 1.5872005 0.9533646 0.6185865 11.601374 -1.8459425 2.3226836 -8.72111 4.689626 -7.1620617 4.656708 6.815937	Epicatechin 3-O-(3'-O-methylgallate) is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. It has a role as a Camellia sinensis metabolite and an anti-inflammatory agent. It is a member of flavans, a gallate ester, a polyphenol and a monomethoxybenzene. It derives from a (-)-epicatechin.
70697759	6.7367983 13.284608 2.456295 -6.229624 -7.2999015 -21.621105 -6.801649 -0.9559474 13.813096 15.1554785 12.426013 -12.955415 -12.764831 23.442043 11.137164 -0.8532646 25.343628 -9.863814 -31.739979 16.454199 -8.952444 -28.930988 -19.190214 -3.2419798 -18.230913 4.9451222 -0.13882884 25.554789 1.5022951 -14.9061985 5.6375093 -0.33941442 -0.25530225 15.162762 27.878382 -0.7453255 -4.6036243 15.448613 -7.522347 -1.2757692 -20.521515 11.969718 20.858646 -5.2341294 -6.2474494 -3.1453943 2.851527 4.192173 -5.6418695 22.403671 16.975084 -13.182674 15.392242 1.5153574 13.095935 13.326739 -5.7213936 17.828117 -8.002096 -1.8366443 14.874343 -15.866282 -5.0694623 24.719448 -11.323413 -6.480577 6.0800257 7.3589745 0.7869365 -11.375941 -10.341583 5.868844 -19.00298 2.8107927 7.490332 -10.500228 -15.571355 25.183731 6.343992 11.181874 -9.495303 -8.3148 -4.4364657 12.37711 5.1569552 -9.117738 10.758801 -7.347848 21.730349 -6.5304394 5.7641516 -5.800023 -5.8254704 4.8792076 -2.3428957 3.5935411 6.9275584 7.7762203 -12.103526 -9.60564 7.590931 -15.80957 -18.454584 0.9941084 17.066734 12.95893 -9.31011 -15.619146 -2.5143743 15.770503 -16.7714 10.981123 7.32172 -3.9163961 25.395172 -16.061737 -2.070607 2.2949002 16.601511 18.597952 11.74138 7.5455327 -14.972255 -5.9178944 20.902895 -33.99038 23.145334 11.687094 -14.197984 15.9963455 2.0155182 4.603036 -24.26368 15.628495 30.452066 12.770609 7.539629 -2.6048582 23.4076 23.595774 -15.248975 1.41272 4.4278545 8.128735 23.37267 -17.800009 -17.054659 19.051033 -17.367971 2.0654404 3.962122 -1.4832045 -18.704828 6.509801 7.1420875 4.547428 20.455505 14.186744 26.340597 -13.009274 -20.449102 2.1468468 -13.446433 -4.2458262 -11.088466 -0.34457222 39.494698 10.64865 -20.976347 -8.061089 11.240925 16.981094 8.540706 -0.4960631 -4.848128 -4.8501163 7.951028 17.641827 -7.9004035 1.2626693 -12.141222 7.272238 -20.810205 -1.1651535 8.578949 -1.712094 -8.616739 -3.2243345 4.143606 0.5349044 17.615185 9.00287 6.0730276 -3.6785326 6.156957 5.2256556 13.16122 -0.42032036 3.832735 6.3280497 5.0409546 -0.09323813 11.378904 23.920403 9.675803 5.5081806 8.858022 -0.3685867 7.509987 16.849148 2.5808012 -0.60631216 -16.896574 -13.138665 1.0590414 8.916751 -1.3449981 -1.731231 5.491853 -2.8989737 7.12019 -11.8192215 -9.750094 6.2477617 -4.9867783 -19.555668 -9.036941 7.3540564 8.142265 11.305698 1.6925592 7.9792123 7.763813 -4.004572 -0.9691681 4.693299 12.301283 -0.18885012 -14.863251 -19.312492 -10.050647 -0.8169424 -9.188595 3.739031 -1.792768 -2.3710248 0.3954869 3.541395 -9.625103 -8.496775 3.8686326 6.442381 -9.111009 3.1495025 5.163618 18.775797 6.858438 -18.67989 -1.0304894 1.6868594 -19.15212 -2.5713089 -7.3179135 -0.42017573 -4.6301174 -12.514393 7.9962645 3.8891644 14.19875 -4.427879 4.1927047 -2.3403652 -3.836988 17.755909 24.641983 8.501308 -2.795744 -0.41746092 1.1829207 -2.079602 -14.657461 -10.515407 -1.0801107 4.1050158 6.5739875 -15.327727 -17.536005 -4.9999824 22.145346 7.9011607 11.807426 -6.953234 35.1615 5.0822268 -2.5016012 -30.305313 1.9477123 -8.851042 9.617413 14.195105	Glochierioside A is a triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a disaccharide derivative, a benzoate ester, a diol, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
53861142	-1.2470565 3.81639 -1.1566064 -5.0751104 -2.308862 -6.7720504 0.42139828 2.876114 -2.2040668 0.0046437085 2.4969645 -6.506133 0.25487047 -2.2107413 -1.7378445 -2.7591143 -1.0483569 -0.89866245 -7.321509 3.950778 -5.5911946 -6.119685 -2.2350788 -5.2754135 -2.7198687 1.9391373 2.4671333 1.6468114 -2.816969 -5.1074452 0.56788826 -2.8258777 1.5096605 5.7742743 2.993217 4.634369 -1.7279063 3.5181491 0.46531242 6.747369 -2.24965 0.25727946 -1.8746616 -1.3145883 -6.2812033 0.9015067 -0.19065422 2.1569695 -2.9608912 4.728921 4.3025794 2.0353763 0.08015628 3.5143242 3.7675562 0.6726881 2.4249556 1.724679 0.31478626 -2.67096 -0.53414154 -4.70524 5.0186 5.263229 -4.394995 3.2890294 4.5897818 2.5895221 -0.06404457 1.4101452 1.3896728 4.7422357 -5.113884 -0.8510325 -2.8757367 -1.1907707 -3.5702453 0.7491636 0.33365953 5.019125 -5.58174 -3.1875608 -1.4785827 4.2683043 3.4025273 -3.7336106 -0.7652752 3.5003405 4.9229345 -0.04970534 -0.9739882 -0.53096974 -0.7390349 4.150153 -0.55053127 2.6603935 1.0286973 -0.5030748 -3.5378058 0.842016 2.558532 0.94325984 -3.2629547 -3.2970119 -0.29997686 -2.3254511 -3.725106 0.9258767 -1.472182 2.598796 -2.6659472 -3.4578884 -4.5195994 0.6070958 0.53856945 -1.523663 0.999414 4.221877 2.040865 4.656496 0.86206293 0.61729175 -4.276587 -0.9126951 1.784309 -3.465979 7.1349955 7.060242 -2.1139464 0.16722137 6.151342 1.6487484 -4.214141 3.3117816 5.6177244 -1.2952583 -1.9493456 0.3853085 10.502091 -0.60770375 -1.0797049 -0.6961195 0.48762676 4.67586 7.0892134 -8.303017 -2.538044 3.5089104 -2.9175766 0.5797979 1.1203828 -1.310998 -5.5883055 2.5980434 0.5923751 0.6564804 6.089869 3.3457022 5.036594 -2.4196212 -6.060538 0.5670483 -1.7147675 -3.9023402 0.9647907 -4.8909893 8.417518 3.1427612 -3.0991368 0.39053693 -1.2550316 4.202486 1.9640707 0.7455141 -1.6574419 -1.8149157 9.273922 6.559553 -6.5405374 -8.057818 3.4459267 -2.3715067 -5.691515 2.9131594 5.063937 3.4553008 -2.267918 0.4430469 2.950468 3.7485197 5.1935706 5.1202765 2.299919 -4.361673 -1.014216 0.4385363 2.7912297 2.8443115 1.314912 -2.1134772 -3.9487147 -0.1398753 1.5606022 3.238517 -0.811797 -1.575814 3.6966171 1.4571477 3.3528035 2.8291261 2.6049087 0.20063004 -0.021547124 0.10939491 2.9606924 2.3812847 -5.4166884 -0.8220859 4.3976374 0.22674154 -1.1181023 2.5581167 -3.63409 3.2679899 -7.730753 0.36161292 -3.1935287 3.1596477 -5.0510983 3.7407374 0.45833358 3.3239818 -5.4005485 -2.6050344 2.5224104 1.0798734 2.6988888 -0.058898747 -2.070968 -0.93873024 0.33250222 0.7002202 -0.21059835 -0.19749928 1.8941047 -3.3466475 -1.4323184 -1.8993692 -3.8246448 0.8659272 5.834449 1.7102897 -1.4656799 2.915966 -2.0010424 -0.14347889 5.016974 -2.5942507 1.0394332 0.38267213 0.2292017 -5.009959 -0.9156704 0.7025641 1.242316 1.091904 3.709916 1.3587775 4.652148 -3.914892 -1.3378011 0.077339254 1.7081351 2.7713933 5.2045345 0.6296574 -1.4244355 -0.7201103 -1.7216872 -1.528523 -4.2643504 0.84063184 1.573195 1.7703793 5.443664 -1.3263527 -0.008098237 1.3481913 3.6375608 -0.64251775 8.16951 -2.9175668 4.4124417 -3.7995381 -2.4737892 -6.3641787 -0.16374075 -0.26646695 4.0821085 2.2399895	Gamma-Glu-Thr is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-threonnine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Thr(1-).
132282489	9.808498 22.181236 8.061828 -12.732034 8.4315 -30.253843 -5.433787 20.075298 5.8514624 16.278467 18.514254 -18.680893 -4.9104323 7.6361456 5.3591943 -12.204209 5.322345 1.8962276 -42.96656 13.462042 -26.812792 -25.585196 -21.416151 -26.730597 -21.16589 15.006727 4.2748675 24.99041 -11.498819 -18.697723 0.42500243 -6.0196466 2.868811 21.02633 28.371874 11.662003 -2.1287527 32.693672 -3.6073778 9.364886 -19.640554 -6.8685474 -3.0139146 -8.31548 -23.896254 -0.13481411 6.0133333 2.6883738 -4.160112 17.338196 28.50591 -0.94529885 20.485664 12.632038 25.78298 -10.621801 2.923757 -0.16282989 -9.03287 -13.15024 4.8347645 -20.622478 8.707149 23.944986 1.3658872 -2.1883693 7.1562786 2.0803685 7.383438 -3.142238 -0.3361252 6.9781437 -24.825947 14.106852 -2.7238731 0.36788526 -23.093485 14.774067 6.464769 7.8332486 -17.774843 -14.756427 -1.4286811 12.165065 5.872001 -3.9543939 17.536886 10.729548 26.50273 -13.9531355 -2.7205791 5.0580907 10.818597 1.8329976 -8.290692 -2.0759964 17.77304 -2.4884639 10.358462 8.335457 16.426945 11.822424 -16.634209 -2.3287528 -5.8496003 3.2885387 1.4285209 -2.105826 10.855512 30.455536 -24.174805 1.9285442 -14.707898 -2.8658276 21.652729 -3.931693 -4.258844 3.1811812 21.14707 21.059433 29.88716 1.1141596 -34.14276 -2.4247277 15.785341 -40.25089 36.711308 23.964146 -4.762635 26.287903 20.617437 -5.8483853 -23.62863 25.249104 34.201344 1.723053 14.425527 1.886939 38.02967 18.029629 -8.352564 -4.8119435 4.5522413 20.748743 39.372078 -33.47778 -11.346611 39.842926 -31.651037 4.503345 20.519648 3.4793925 -27.823153 3.4244142 -11.170294 9.989335 27.429928 30.560051 37.43271 -12.104414 -25.594946 4.1725345 -27.372126 -15.940704 15.345723 -10.690481 37.117558 21.949804 -24.423742 4.453799 12.922877 21.160892 10.629423 -7.9175024 -1.162925 -8.220145 36.459034 16.332657 -9.787186 -15.916046 0.15261413 1.2355173 -13.496153 -2.098473 16.927332 3.101203 -3.8479714 -5.1891866 8.20796 6.732172 18.225111 24.128904 -0.12763833 -2.413149 -8.1947365 7.583235 2.3093414 2.7900667 2.3674505 0.92865634 -15.000353 -11.517877 15.952055 24.003439 6.239374 -3.486116 2.142513 -2.6514103 11.591314 15.333452 0.017827064 0.5917154 0.7699701 -5.8235993 -2.468416 12.606775 -9.812035 6.1561327 19.265354 -4.63762 -5.242734 -4.8912992 -12.7337 12.132804 -31.075275 -12.076766 -10.445976 0.17001082 -2.5063112 4.5807395 -1.8576518 14.486944 -8.989392 -9.038102 0.37317088 2.64575 30.664232 -3.7414143 -7.8668904 -5.172364 5.7941175 -4.0493355 0.38963738 -8.948004 17.818077 2.7306538 6.4503717 -9.586179 -6.1362686 2.859261 19.19485 7.056201 3.611653 3.2602952 0.063533664 8.678723 9.609379 -29.876293 -12.14178 -6.559561 -3.5673742 -13.311316 -2.4875927 -7.0592437 12.030098 -6.5452724 7.1218505 -1.8723435 17.868628 -8.660818 -5.4014893 3.863155 15.969748 0.15441261 26.374557 16.82053 -4.37678 -19.944067 6.9717836 1.3124869 -0.98881704 -10.830383 -10.589822 -2.3705726 21.171463 -9.408926 -1.9028181 -9.239886 16.177376 0.37173447 22.300022 0.02254359 24.028429 -5.8174505 7.9634047 -26.380903 1.6502897 7.0851235 11.052345 13.329466	Oscr#34-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#34-CoA; major species at pH 7.3. It is a conjugate base of an oscr#34-CoA.
86289479	3.8293173 7.1182127 2.3122437 -3.1965992 0.2541849 -5.553624 -2.3206358 4.5082426 -0.74052286 2.992551 5.8102927 -3.5557175 -0.43877473 -0.94904053 -0.89240104 -3.316132 0.22171631 1.8185215 -7.004811 1.4567161 -5.363075 -4.031291 -2.0364265 -4.784064 -4.2388287 1.743243 0.17526865 3.8314326 -3.9826374 -4.730833 -0.76650894 -3.150362 -1.9635147 3.6889918 4.9704776 3.4097683 -0.3785453 6.6758738 -1.2446065 2.5216315 -3.5867054 -1.1937221 -1.3734269 -3.842749 -5.2275796 1.6026554 1.0960312 1.4141909 -1.3657749 2.1848197 6.887503 1.0332135 3.8880458 3.1997447 4.5266633 -2.8431091 1.5012162 -1.1573062 -3.1613894 -2.6799986 0.7666507 -6.046668 2.4829478 6.34943 2.2992687 0.97322595 2.391456 -2.0201278 3.9436965 0.15817086 0.2558605 1.839313 -5.15944 2.1252353 -1.9867209 0.41976732 -4.4761934 3.3198483 1.4697764 2.1422763 -2.8144212 -2.8203886 -0.5074888 1.5598837 0.5615342 -1.0096195 4.6510463 4.5893245 7.343069 -2.3259425 0.02719076 1.7935945 1.9206822 -0.8954496 -1.5973278 1.8356239 4.834937 -1.0458876 3.8796365 1.9027185 4.3912997 2.202707 -3.4500313 -1.9052271 -5.4382143 -0.32201308 -0.0029444247 -1.2113637 1.6408514 5.203994 -3.5195277 -1.3472509 -4.4227276 -0.20592996 3.3523464 1.7946957 -2.112576 0.29877263 3.9026017 2.5399606 6.9629607 0.4514471 -7.0465593 -0.79287595 2.7133398 -7.427779 6.0875115 7.146181 0.9617733 5.0927672 5.450629 -1.1292701 -4.2890534 4.0318766 6.1665554 0.20637235 3.084814 1.2998201 8.588575 1.7636707 -2.241976 -0.7619779 -2.0165665 3.3131428 7.8015122 -8.850708 -0.28318626 7.3885283 -4.2522492 1.906074 2.9891627 1.624033 -6.3629184 -0.5202692 -1.0473177 2.4782906 5.2480187 7.485079 8.40172 -1.5901934 -6.6751037 1.8381454 -4.3709984 -4.1300554 4.1663103 -2.4305353 6.305592 3.1865253 -6.3944116 3.553326 4.3639317 6.6346 0.9899833 -0.73575777 -2.041711 -1.0513324 8.948652 4.5130897 -1.1928031 -6.122199 -0.094218895 1.126599 -4.170531 0.32079247 2.7200687 1.1605635 0.053856753 1.0998485 2.7103214 3.3300624 1.2240188 8.395182 0.20349869 0.21882686 -1.559546 -0.35945308 2.882883 2.631241 -1.1957551 0.1995941 -5.680423 -1.594775 3.154135 4.839035 1.7660867 -0.60472864 0.33759868 1.2274606 2.167114 3.9822526 -1.5460708 -1.3172415 1.0686691 -3.063743 -1.4496031 0.37057745 -2.0797362 -0.32708257 7.433551 -0.5101154 -2.4599738 1.7960079 -3.0356767 3.9430103 -8.851155 -1.436597 -1.9344501 1.4483058 -3.2257514 1.4043264 0.82015115 3.5214722 -1.981476 -3.4923916 1.7503213 -0.41720676 7.5575438 -1.8206122 -2.7705674 -1.4452673 1.5800899 0.17303151 1.978904 -3.1284688 5.4067473 0.5335708 -0.11964038 0.37295446 0.107690156 2.8574467 3.4954975 0.32324493 0.09125607 -0.48168617 0.58257574 -1.0049564 2.8424137 -4.950189 -2.0775394 -1.1743364 2.5887065 -2.5298738 0.85638773 -3.1181436 4.288924 -0.7219664 -0.5716461 -2.3687408 3.9797428 -3.1846893 -0.5782274 0.37604585 2.876482 -0.826568 4.9987993 6.663738 -0.94410825 -5.896829 3.0694466 0.7246829 0.10069878 -1.9597068 -3.146191 -0.5202068 5.8566136 -0.38401124 1.726026 -2.626049 2.967331 1.2622261 6.3401937 1.3844621 5.3134513 -2.7476356 2.6520376 -4.47735 -1.2066811 1.3041177 3.0795486 4.2333884	1-caproyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycero-3-phosphate(2-) in which the acyl group is specified as caproyl (hexanoyl). It derives from a hexanoate. It is a conjugate base of a 1-hexanoyl-sn-glycero-3-phosphate.
49852349	0.7165341 1.449703 0.8842999 -3.2046473 -1.7960863 -4.079755 -0.93108326 0.093331754 -2.8263586 1.1887863 3.6953564 -4.4262376 0.8764889 -0.2813483 -0.68641657 -1.9570105 -1.4511619 -1.2124784 -2.7572482 1.8227845 -4.913263 -2.970431 -1.1704257 -3.2470238 -2.0746155 1.386919 1.84667 2.4675612 -1.0240334 -2.5572739 0.014376834 -3.3335116 -1.6286854 2.9333448 2.9138944 1.6062015 -1.279048 1.6534363 0.42849004 4.5107965 -1.3779324 -1.6588517 -1.2392366 -0.463284 -2.2225814 -0.33799207 0.68203366 0.28776747 -0.98484385 3.4829576 3.6028988 1.0143042 0.45466423 2.576879 1.9787784 0.1224045 2.3965666 1.0017585 -1.6630672 -0.80413264 -0.347764 -2.6958532 1.9829092 2.6308508 -0.8261485 1.0236849 2.7902362 1.3747758 -0.17834026 -0.8787935 -0.19457054 2.077973 -3.680274 -1.4513879 -1.6109977 -0.41890603 -2.4414666 0.15565214 -0.17767255 2.1337264 -2.3108943 -0.7742047 -1.9818282 2.966684 1.6511106 -2.0605211 -0.31477892 1.6234279 2.8469803 0.34252453 -0.39504462 0.22358125 -1.3809369 0.88738275 -0.83282214 2.534479 0.16543941 1.2711031 -1.7536582 0.48406214 1.2510128 -0.30606875 -1.6771406 -1.0685861 -0.5753872 -1.2781461 -1.5048208 0.0035050511 -0.92725194 2.573122 -2.3420796 -2.821696 -2.9461432 0.101934366 1.396654 -0.8420198 1.1186199 2.4601436 2.0135443 2.4004087 2.5191536 -0.21307299 -1.6054002 -0.35400563 1.7640442 -2.6903663 4.399928 4.23894 -0.32474348 0.14581767 4.281623 -0.097276226 -3.1182106 2.263412 1.910929 -0.2995442 -0.19424532 -0.66196483 5.0193915 -0.49861646 -1.4801183 -1.401924 -0.3893085 2.5200236 3.238363 -3.9505248 0.019683495 1.1942822 -0.6681957 -0.10201876 -1.1990799 0.19961396 -3.6899295 0.685645 0.6962328 -1.5185994 2.1220217 1.2029737 2.6089559 -1.1465125 -3.3714967 0.8952759 -1.1575382 -3.2094831 1.5951974 -2.5073812 3.5445256 2.2286308 -2.4142191 0.6823529 -0.98492587 3.709425 0.027503401 1.437942 -1.0387337 -1.4818412 3.8246424 4.566056 -3.28823 -5.747322 2.9047387 0.1713372 -1.9143857 1.9079571 2.2896361 -0.33038366 -1.8950832 1.3175737 1.5437543 3.2759435 2.857608 3.3975365 0.3601556 -1.482882 -0.59323466 -0.12767105 1.631874 1.0250422 0.59281194 -1.2183676 -0.7181628 -0.42262796 1.600201 2.576238 -1.1296297 -0.895839 1.9117421 1.214026 1.8807266 1.7101737 0.073723435 -0.71174747 0.6326264 0.905311 1.5118731 1.7548769 -2.98911 -0.8636858 0.35959923 0.0036989413 -0.095098265 0.11071283 -1.9859184 1.1810637 -4.67116 0.20832759 -0.04181142 0.5936403 -2.44776 1.7546892 0.18719286 1.9292157 -2.4507966 -1.89632 2.9092453 0.44238523 1.8950803 -0.8218213 -0.487659 0.26800773 0.51814115 1.1790328 1.1387471 -0.9525268 1.4178996 -0.891957 -0.09333698 -0.5514693 -2.2441907 0.66541094 2.2360535 1.578642 -0.56158274 1.6937541 -1.2496952 -0.5759227 1.7424959 -0.735185 0.6807369 0.23242375 1.2902576 -1.3229074 -0.7681135 0.13136211 0.35188666 1.8994404 1.2881911 1.2389908 3.6335301 -0.97355705 0.20744032 -1.1111312 1.0446603 1.3800886 3.0092926 -1.1050882 1.6498144 0.21251975 0.048782676 -1.2704443 -1.7922233 0.4212118 -1.1538105 1.9619648 3.9027748 0.86372906 0.43782276 0.1535012 1.2369244 -0.5775155 5.250883 0.46445578 2.0798469 -3.3352828 -1.548833 -3.3836532 -1.8656168 0.14394006 1.6851443 0.7222684	N-hydroxy-L-isoleucinate is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine. It is a monocarboxylic acid anion, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid anion. It is a conjugate base of a N-hydroxy-L-isoleucine.
54679752	-2.0432436 2.667269 -2.2368016 -2.849657 1.1978405 -7.91083 -4.526276 3.6391232 -1.3034178 0.97864366 7.3910823 -8.151567 1.1487699 10.82653 6.996457 -1.2410976 5.6263504 1.2854253 -11.52872 3.8920705 -3.5660727 -6.8584695 1.3891848 -5.863277 3.3370578 -0.9061469 -0.8454216 7.533087 -2.9751124 -2.6003187 -1.5072868 -1.5791217 4.2937336 3.3998952 0.24131526 3.8293955 0.8131053 1.9924699 1.3428501 -2.0360801 -1.1103798 0.83665836 -0.040476203 -7.5279994 1.8128426 -1.4733392 8.49306 -3.3437178 2.009037 7.1031327 5.6600356 0.8105339 2.7900765 4.532386 -3.2322783 2.5410318 -7.4829636 -5.1145983 -3.0180252 -0.8266938 -3.8176308 -2.0866117 -1.3879092 0.17654866 -1.4421334 -0.6671953 1.0788559 2.4742534 -2.965773 5.2019053 3.906341 -1.4291177 0.24882805 0.9718508 -2.7091327 -5.4222765 -6.5643992 10.4506645 8.356975 7.855186 1.5203506 -4.9897566 -0.22077926 -0.17990097 -0.04628388 -0.96802205 0.09781452 -2.8679864 9.0274935 -3.3197412 -0.62448937 -7.0691986 -1.7954155 -0.14424719 1.715754 1.1195519 0.5709066 1.0222477 -6.6262383 0.32532877 -0.95506763 -7.570698 -8.053026 -2.319119 6.03177 1.5583348 -0.75318825 -3.508556 2.4285522 -2.8705516 -5.1056504 -2.4927073 -1.8486109 -0.33158246 7.7722096 -4.650694 1.9528127 -2.6265345 2.4465485 7.9575567 3.901799 0.49517205 -6.1489615 -3.3585804 8.663857 -5.7555137 3.8388422 6.0453615 -3.7456114 1.9244255 2.881396 1.5631813 -7.6971073 -0.8685363 10.142429 5.767571 -2.3140736 -4.6157036 3.1980822 7.4616833 -3.1553674 -2.3707716 -1.5784173 6.0552444 10.218634 -5.722155 -1.5655111 0.37401447 -7.2396317 -0.13914046 9.730877 -3.6467469 -14.651981 3.3092518 -3.776903 2.018878 5.757247 0.7447872 -1.6585011 -8.187948 -1.4715968 0.39579386 -1.5196487 -3.6718473 8.780603 -3.4979844 11.699333 4.2876544 -2.3479471 -6.034886 -0.83818305 2.029626 6.8093176 -2.3656838 1.6938113 -1.5249064 4.2562714 -0.6097615 -4.171587 4.14402 5.4817567 -2.6074796 -9.29419 -3.214843 3.421093 -1.70481 -6.414503 3.1871002 -0.8882368 1.8340764 6.180578 -1.0192696 0.21658994 0.5160997 -7.8554044 -1.3213204 4.9092283 -2.4407556 -2.3596158 -2.3453643 1.883754 -9.721611 2.3875608 3.2689545 -1.065569 -0.8797298 -0.5328578 -2.4906635 5.986794 1.6280258 -1.3753796 7.2395186 0.35857219 -0.21100888 3.9049141 1.0248597 -1.0481895 4.2261457 -1.6115688 -3.9829237 1.5545057 -8.744127 -5.529935 -2.8746796 -6.0050344 -1.0999109 7.1935406 -3.2551112 1.6542593 -5.4284 4.6290207 9.249598 3.4069784 -1.5710738 -4.8273997 -0.5050037 -2.5973437 1.4735186 0.83192486 -3.964404 0.8018572 -6.2108827 -5.828192 -0.10003201 2.2159889 -2.559578 3.1586735 -0.20944509 -3.008707 1.7191516 1.9114321 6.4811115 2.850207 0.7100729 -3.7137551 -1.5069302 3.115744 -5.202592 0.61437994 -7.1081595 0.45007864 -5.595764 -5.8004208 5.2544365 -7.4589953 -0.34238547 -0.62132293 1.0912791 1.2484744 5.437713 4.1016617 -2.332789 -0.3586319 11.264382 9.791259 -2.1425984 4.7236996 5.7873383 1.7948989 -1.2502985 -9.008122 -7.531856 -4.727626 6.9264464 5.6197033 -5.017574 3.4914834 -0.17234644 7.6434765 1.9943252 0.88109183 1.0270166 6.677987 -1.7148082 2.009738 -4.48859 3.6247907 -2.83282 2.6160421 3.2622664	Asphodelin A is a hydroxycoumarin that is 4,7-dihydroxy-2H-chromen-2-one substituted by a 2,4-dihydroxyphenyl group at position 3. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antifungal agent and an antibacterial agent. It is a hydroxycoumarin and a polyphenol.
6101829	-1.1810133 4.4334946 -3.9104404 -1.6363024 2.3262866 -4.4457784 -8.306265 3.1696718 -3.783972 3.7378511 4.7692327 -6.231737 1.5059953 7.0822506 2.193065 -2.673826 5.1913047 1.7142678 -11.377033 3.7595282 -2.8804753 -3.1754868 -2.7588284 -7.55549 -0.27602917 1.6090949 -1.8376516 7.496835 -0.42402825 -7.147867 2.2301846 -0.5409038 0.98172766 5.9506335 2.8406522 1.4499707 2.3251362 7.314601 -0.5831063 -4.303514 -3.3156548 0.20937389 4.392945 -7.2802587 -3.0552669 -3.758003 5.673119 -4.927353 -0.93988657 1.425739 6.5659924 -1.3115406 4.9235177 3.6575863 -4.253973 0.6828656 -1.14971 -3.7185295 -3.0244975 -2.0452738 -2.0093334 -0.3480083 -0.7625045 7.403631 -0.34997615 1.4928131 0.45757586 -2.247161 -1.7521195 3.0760207 -2.0813088 0.9584088 -1.638732 2.1162093 -2.9016542 -0.013195574 -0.49806064 6.075976 9.60832 6.9530287 2.644314 -1.8473749 -0.101699874 3.2825181 -0.84599966 -3.2206683 4.425058 -1.158521 9.950019 -2.016401 -1.9812059 -6.476919 -2.8073626 -2.037281 0.941651 1.6479625 0.07486451 -0.41552976 -3.9664962 2.5956213 -0.36726773 -4.9046187 -3.7211738 -0.7935429 1.027294 6.5383077 1.4704819 -3.980227 -0.70433986 4.9114804 -5.353876 -1.1473438 -3.2697184 -5.6480217 7.109224 -3.323249 1.6389766 3.7457774 0.12918016 7.4818296 3.9462135 -2.1405153 -4.645852 0.61068404 7.9403434 -9.335726 6.8519588 6.328145 0.80329067 4.666205 6.7550354 -2.115886 -9.606148 1.8907495 9.378871 3.8020108 -1.0741715 -3.557222 2.4410045 3.1069446 -3.847661 2.1725657 3.315997 1.5019115 5.175294 -8.091276 -3.9532645 2.1681364 -8.679197 1.69302 5.573161 -6.606573 -8.260881 4.1926804 -1.5953586 -1.6660126 2.8049178 1.288789 1.5382003 -5.042726 0.33342174 -1.3061767 -4.5666466 -2.1627405 3.1611936 -2.7498028 11.389527 5.0429826 -1.8683628 -1.3026173 -0.50498074 0.20853075 7.5151997 -1.9700363 3.7551749 -6.418976 5.280687 -1.4686188 -10.872885 -0.070213035 6.184822 0.9024437 -5.6971707 -2.7564728 6.362278 1.5181814 -8.408634 4.1772985 -0.75085384 1.5043464 10.651232 -1.3624398 -3.0793364 -1.4946986 -1.456481 -4.335145 3.3286922 0.4961241 1.4689559 1.3903241 4.774206 -6.4609623 1.6800041 -0.14228104 2.3844333 0.21276303 -0.0564666 -1.194288 4.2690954 2.0858848 -2.7055438 9.186632 4.2554874 -1.6605775 7.698679 2.8050838 -3.3072484 5.25879 -0.49861768 -0.9824772 4.2925777 -9.063754 -6.8848634 -3.1934378 -6.069267 -0.27979594 4.118522 -2.5604405 3.2907898 -0.70065933 2.466016 10.150678 1.7960392 -2.820101 -1.4103429 3.385799 -3.6741338 2.4508896 -0.41221765 -1.8714051 1.5599071 -5.3090677 -4.1169124 2.768567 -3.1993861 -2.6948767 4.9908633 1.2116033 -7.210194 2.0057564 3.5349405 4.516438 7.249632 1.8529917 -4.7058067 -0.32351676 4.8355317 -6.0079803 1.5094422 -7.351854 -2.1483338 -1.0615157 -4.2162547 2.5648742 -4.9408455 -1.87301 1.1232425 -0.4778074 3.1856966 2.5199058 2.635653 -2.6152358 0.79049456 11.261414 13.923444 -5.091394 0.15672874 8.932413 -0.9682344 -3.1040413 -11.674427 -9.11558 -7.9489517 6.7781262 2.3094442 -1.6137508 2.1516132 -2.9140716 5.3624773 1.606319 3.3207128 2.58724 10.870117 -1.0986062 1.8671517 -9.6956005 3.4068887 3.4191718 5.507522 6.0990148	(R)-citalopram is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram. It is a conjugate base of a (R)-citalopram(1+). It is an enantiomer of an escitalopram.
8184	1.2929981 1.7974888 1.6654105 -3.5453076 1.4973707 -1.402474 -1.4448276 2.6150239 -3.354457 2.2940784 2.9835525 -4.8728757 0.06089872 -1.2513363 -0.95945305 -2.2469103 -0.97596824 2.264105 -4.396268 -0.48774928 -2.9999526 -1.9513662 0.16131933 -6.8259354 -0.9119904 3.8536499 -0.017293643 3.9919968 -2.916544 -2.88216 0.8922429 -2.5304182 -0.7359702 2.8240995 3.677737 2.7968056 -3.1407397 7.4585366 -1.3766651 3.4561765 -1.5457227 -5.080083 0.08046132 -0.9096788 -4.680236 0.2875163 -1.1196901 1.8846242 0.58115935 3.8890226 2.7885396 1.7921715 2.7548597 2.5826728 1.5748485 -3.870582 1.2989872 -0.95219064 0.37773967 -1.8694096 -1.4899136 -5.484152 0.9865661 6.464014 3.7536325 -0.043389358 -0.8993971 -1.213873 0.9670922 -1.2405186 -0.52483016 -1.80679 -2.057842 2.9988856 -0.90599906 -0.02052188 0.32981884 3.8139706 0.30608475 -0.29297897 -3.0914934 -0.7788249 0.1612994 3.3877163 1.0798824 0.26524213 2.0639825 1.1762949 6.445598 -3.0297134 1.409272 3.5332158 2.8415494 -1.204927 0.7093297 -0.58737123 0.5547139 0.32498732 3.1189766 4.1417804 2.5974498 2.7429516 -2.704856 0.24899027 -4.408794 3.305677 1.5970405 1.8525612 1.8938086 4.5702333 -2.6732671 3.1378248 -3.7307796 -1.6390082 1.0648534 -0.9626634 -0.70134234 2.212682 2.902859 5.061344 6.027586 2.5372546 -4.1238384 -0.19928582 1.4884998 -6.843358 3.4075146 4.751496 0.70188344 3.0744662 5.77296 -3.8278282 -2.4452333 2.44299 3.508411 -0.66184205 2.8535597 1.6253501 7.094231 0.079834476 -4.4086185 1.1708785 0.12147468 2.2403703 5.6277404 -7.127025 -3.3276434 5.8228836 -4.106028 1.6171402 2.0175278 -0.1297491 -3.2235448 1.8078525 -3.1186645 2.1158352 3.2807157 5.3239894 7.713873 -0.15593365 -4.9442706 0.6963347 -3.4800808 -3.8526435 4.191193 1.0596052 3.303607 4.798602 -2.2975745 4.0374312 2.6256733 4.9290447 -0.6835187 0.4748028 -1.6990857 -0.23769535 6.7844896 2.9887872 -6.4775443 -6.8886547 -0.05904074 0.63706267 -2.4437582 0.79548275 3.6249015 2.025516 -0.3294922 0.28136915 2.5181708 4.125682 0.92992544 6.51375 -1.9257588 0.7741822 -0.16582039 1.2516853 0.29492941 3.4589317 2.7587645 1.1867132 -3.0928993 -0.8533692 1.9740156 2.619622 0.87095624 -3.9545655 0.053056896 -0.07312809 -0.42748898 0.6003073 -2.375921 -0.49506554 2.7499852 -5.0475616 -0.076654404 -0.6741237 -3.8878171 -0.64316994 4.1021085 -2.4666328 -2.1562033 2.7031007 -2.6066315 2.8909678 -9.032365 0.81224114 -2.7311103 0.11381378 -2.9064283 3.1032658 -0.19716908 0.66438425 -2.5966868 -1.9410622 -0.09334847 0.24812907 5.597324 0.5396437 -2.212051 0.98968506 -0.6700002 -2.063988 2.0459146 -1.071132 2.1768517 2.243524 1.8832743 -1.3840506 -2.225534 3.617437 3.1139576 -0.73953545 -0.5413571 1.151775 1.3894424 -2.1103542 2.7718801 -4.025499 -4.200039 -2.4736907 0.46960703 -2.9317715 -0.8441075 -2.3082075 3.3227668 -0.0046213716 1.0619957 -3.7598107 4.270452 -1.0738807 -2.5266383 -2.4263818 0.65054 1.0308793 0.70912 5.6928267 -1.9200945 -2.3260248 4.1065617 -2.1908584 -2.8119833 -0.9971362 -1.6322979 -1.5455874 4.93997 1.4482803 0.9316784 -0.4618438 3.4724517 3.485701 3.862099 1.5374248 3.3068683 -0.13296399 2.0273893 -4.544219 2.702185 -0.18197049 2.2027266 3.1072333	Undecanol is a fatty alcohol that is undecane substituted by a hydroxy group at position 1. It has a role as a metabolite. It is a fatty alcohol and a primary alcohol.
7945	0.7968344 2.0045435 -0.16505152 -2.0434647 -1.331538 -2.2427647 -1.2860799 0.32749474 -1.3078591 1.0938317 2.0466743 -3.1760623 0.60390526 0.44297552 -0.90486294 -0.91079867 0.5535963 -0.5461904 -3.4269948 1.1118096 -1.9734511 -0.92946494 0.26038358 -1.8055178 -1.6656659 -1.5229456 0.019751865 3.4531803 -1.6633406 -2.2891006 0.9316443 -1.9471012 -2.5301554 2.0999339 3.0110795 1.2756152 -0.9651357 1.9939573 -0.48157284 1.6033837 -0.47928548 0.587263 -0.68789566 -1.8542087 -2.9691694 -1.2642682 0.49818304 0.74553746 0.60071325 2.6706953 2.583981 0.6192653 0.7398411 1.4213126 0.7004104 -0.87854517 1.2673043 -1.053884 -1.3032677 -1.2395927 -0.7555749 -3.1789157 1.2627171 4.0331817 -0.48290384 1.2303753 1.9962041 0.8264529 1.1506455 0.2959432 -0.6936956 1.3541902 -3.447752 0.42738262 -1.035191 -0.4741339 -2.3758914 2.3069746 0.7406025 2.181103 -1.8070585 0.66811883 -1.3958424 2.431784 1.2373923 -1.3090919 0.47471708 0.69809407 4.427697 -1.6878648 -0.72937185 0.78344554 0.008601509 0.98889524 -0.24119587 1.7311448 0.9509596 0.83725196 0.826865 0.41633457 0.61582893 -0.70913386 -0.7649145 -0.39765978 -2.095423 -0.05794941 -0.58051115 -0.86606205 -1.3484784 2.521363 -1.3026686 -1.655718 -3.322784 -0.23879829 -0.49431998 0.47312886 0.23144685 1.9710959 0.7769357 1.5013611 1.58854 0.36697063 -0.5271821 -0.05619816 0.41875976 -3.5798028 3.3338616 3.4013731 0.9880018 1.6318976 4.193518 -0.955383 -2.8904243 2.5831504 1.566821 -0.008818664 -0.21356854 2.005923 4.276225 1.4500247 -2.2289186 -0.23829225 -2.5916812 0.6581826 2.8552434 -4.8217025 -0.86477774 1.7039145 -1.6730722 0.6770016 -0.44935432 -0.3606938 -3.3174171 1.5174365 -0.079547964 -0.4249019 1.1189301 2.5844393 3.6651895 -1.5003978 -3.2876306 0.42548165 -1.4421811 -2.4626627 0.29396704 -0.9709944 3.4345956 2.508484 -2.5051217 0.7565369 0.8428925 3.678784 -0.022930574 2.025116 -1.1570541 -1.2770836 3.208113 3.2366452 -3.2848577 -3.8086324 1.3198402 0.21476936 -1.4253199 0.8132052 1.5691711 0.5971656 -1.7149843 1.9684231 0.4915228 2.5349228 1.2576079 3.5927796 0.6040115 -0.89531875 0.91653717 -1.2794312 1.8748729 1.5309259 0.82538986 0.86606264 -1.4089013 -0.24313112 0.33616507 2.4406734 -0.5906407 -0.04247813 1.3040376 0.5162984 0.9840219 1.7997134 -0.47070137 -1.4508908 0.2608083 -1.1011416 -0.11081445 0.9180406 -1.1460328 -0.7765697 1.7940135 0.6188389 -0.95105976 1.1928705 -1.8646139 1.3905185 -4.6270313 1.1372238 -0.9454869 1.5441833 -2.0127335 0.8860333 2.1804173 1.6499768 -1.3526456 -2.5817733 1.7485207 1.0380727 2.5286086 -0.60741115 -1.067635 -1.0301389 -0.8873645 1.8276782 2.0186768 -0.21657085 0.7906221 -0.17934114 0.39398038 0.14579982 -1.5171208 0.014213495 1.8382547 0.44682217 -0.61354876 -0.9445409 -0.037447974 -0.94831514 1.0304862 -0.3210216 -0.13623424 0.4959461 1.0497675 -0.7734241 -1.4157202 -0.98646516 1.5683167 1.166914 -0.1551051 -0.11289075 1.323956 -0.23689398 0.21353596 -2.1263106 0.7094686 1.2666007 2.221738 0.69915104 0.19488785 -0.28692552 1.2601568 -1.0521286 -2.5984952 0.5364297 -1.1509537 1.6371815 2.413933 1.2630929 0.9441493 -1.497659 1.116897 0.51609844 3.2742522 1.3309653 2.666342 -2.5010264 0.075690106 -3.4693532 -0.75964946 -0.00075377524 -0.35436344 1.7563524	Ethyl isovalerate is the fatty acid ethyl ester of isovaleric acid. It has a role as a metabolite. It derives from an isovaleric acid.
1549438	-0.18783152 2.0593605 2.5273328 -5.1678743 -2.0730207 -5.602184 -0.07890691 1.3348517 -1.4984448 0.77571934 3.7722733 -3.3100004 -0.67901206 -2.1527288 -1.8604667 -1.9921346 -2.376577 -0.68056154 -3.0711713 1.6246389 -5.484066 -3.5564387 -2.9556227 -3.3725789 -1.5809402 1.3316364 2.6714134 1.2467928 -0.9073592 -3.518848 0.2934427 -4.421425 -1.0069098 2.7145088 2.9880621 2.1518857 -0.6623711 2.2030613 0.42572874 4.9761734 -1.6491226 -2.2275896 -1.160731 -0.49857047 -3.450374 0.6557567 0.6936666 1.968986 -1.9428419 3.9838734 4.9258385 0.75604856 1.2863554 2.09903 2.891449 -0.43240568 3.2596154 0.7802114 -1.3266467 -0.5822931 0.244457 -1.5585815 2.9970562 1.8459635 -3.1985712 2.182933 3.1492786 1.0208514 0.51774687 -0.25750583 0.0672727 3.4396782 -3.4466693 -1.2572081 -3.1812038 -0.42286193 -3.1690269 -0.6887804 -0.33104184 3.4638886 -3.7463574 -2.928281 -1.6829457 2.4091434 2.8357232 -2.4180174 0.79095566 3.7837822 1.8207635 1.8492348 -0.7010185 0.010484338 -1.6065066 1.8423384 -1.7301571 2.011454 0.68488246 0.5578333 -2.7222388 0.24901004 1.6780043 0.34648708 -2.3380947 -2.4199939 -0.5687655 -2.5099769 -1.5884253 -0.02042745 -0.46217757 2.1495233 -2.8247106 -3.4073977 -2.2822602 1.0321176 2.626168 -1.1754631 0.6624758 1.6415979 2.1098075 1.9096733 2.9228823 -0.75147194 -3.07994 -0.95009923 1.4684738 -3.5511384 5.218733 5.6293254 -0.18912616 0.45127448 4.528979 0.7108301 -3.768605 3.1512296 2.7287128 0.14649288 -0.4128458 -1.1717261 6.8148456 -0.56856394 -1.1793525 -1.5688893 1.6188512 3.9598887 5.1874056 -4.7229085 0.23060945 3.0920131 -2.0946445 0.2854626 0.6108426 0.916961 -3.8039858 0.19037077 0.86373055 -0.3753489 3.7762022 1.7475224 3.2561154 -1.1511742 -4.5020175 0.7005691 -1.2453692 -3.833304 0.938302 -4.363449 5.1912527 1.1651179 -3.4451787 1.9487125 -0.675757 3.4535441 0.85134554 -0.26927376 -0.11986937 -1.9239318 5.643063 5.0921035 -3.5354948 -6.587479 3.2565777 -0.22043568 -2.4377933 2.3644967 1.6245105 -0.3436311 -1.321351 1.4187196 2.2071977 3.320862 4.1671576 5.0420885 0.77735794 -1.7728974 -2.6176937 0.8089274 1.5666552 1.7029612 0.9846822 -0.33970526 -2.7764478 -0.7590391 1.5917797 3.5369325 -0.646191 -1.0089453 2.609155 1.4600718 1.9680171 2.7587256 0.2990475 -0.9152787 -0.62917364 -0.16680329 0.7249204 1.8548205 -3.7626328 -0.10173866 2.0528886 0.48748034 0.7384105 1.9223269 -1.8240665 1.9405383 -4.517883 -0.43272665 -1.006818 1.1085635 -3.7308164 2.8341758 0.06302051 2.1581883 -3.7549443 -1.2255601 2.6946907 -0.28687793 2.6348393 -0.3035146 -0.7378118 1.2021251 2.789256 0.7978402 -0.48663425 -1.4062667 2.4297025 -2.0052211 -1.6915196 1.1701391 -2.927637 1.6890671 4.0424294 2.268058 -0.2069429 2.2875545 -0.83392584 -0.5668029 3.2664654 -3.2420928 2.2712624 0.27611795 1.0184305 -2.3612847 0.5108547 -0.0088777095 0.7960813 1.2379571 2.069945 1.9581518 4.6186247 -1.9257649 -0.76814264 0.6669468 1.511742 2.7918448 4.9975514 -0.52928597 1.2602953 -0.081303805 -2.3844008 -1.0602856 -2.2525804 0.43554685 -2.1605062 0.80793285 4.614461 -0.35469282 -0.54339427 0.8841743 2.4129086 -0.4802538 6.5400834 -0.063482136 3.3980517 -3.5492449 -1.2252169 -4.213449 -1.4869089 -0.3133259 3.7774644 1.1916131	D-alanyl-D-serine zwitterion is zwitterionic form of D-alanyl-D-serine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It is a tautomer of a D-alanyl-D-serine.
71728437	4.402703 8.639857 4.6937857 -13.596518 2.1492493 -9.064243 -6.1897526 9.728065 -9.67951 6.634619 11.212391 -13.522744 3.1423965 -6.3192773 -3.420434 -7.3334327 -0.67507964 11.297249 -16.850243 -1.3372221 -8.299977 -4.7574506 1.6849387 -22.456472 -4.3381085 12.325193 0.74279547 15.8162365 -10.699467 -10.008189 2.2879667 -9.799698 -3.1503456 9.719343 13.609614 10.230793 -9.044606 24.702501 -2.974477 12.649765 -4.0737004 -15.847221 -1.63472 -5.7820554 -17.960117 -0.24920487 -4.8379235 7.3756685 -2.208707 12.433325 13.292885 7.316737 10.679906 9.726301 8.251418 -13.308467 2.6886892 -2.4049857 0.32755774 -5.6173973 -3.6460652 -19.215899 1.3421233 22.775663 10.209228 1.7372171 -0.27127376 -2.5882125 8.192471 -3.9794576 -0.44327232 -2.4776266 -8.748607 10.636023 -4.5051527 0.88212633 -3.1425114 11.9414835 3.296981 3.18992 -12.348469 -2.6769195 0.63836855 12.96414 4.5554676 -0.03312534 6.3025613 6.572849 22.526602 -12.142915 5.402712 10.971768 10.798028 -2.0466232 0.9751213 -2.3620243 3.882505 -0.39066753 10.270256 12.377238 9.862603 7.6142955 -9.32976 -1.6525214 -17.05825 9.1936 3.228393 1.7907784 6.4202347 16.411215 -7.7862735 9.256561 -15.326488 -3.6394784 1.7609361 -0.111106664 -4.7871723 7.654065 11.236813 16.302221 21.205315 6.0635815 -10.232237 -1.6468096 8.029914 -27.878054 13.6179285 20.60532 2.4085062 12.919741 20.580137 -12.543725 -7.4593573 8.579313 13.939115 -4.312151 7.540766 6.0222263 24.494717 1.1159692 -12.98673 2.030634 0.49821198 8.271467 20.188925 -28.260464 -8.985387 19.823088 -15.518298 2.6770158 5.270242 0.30300087 -13.092356 4.993593 -9.216661 6.7836637 10.832908 19.317663 28.134102 -2.470784 -19.797089 4.180976 -10.049407 -13.6117325 13.76554 1.844002 11.480184 17.35151 -9.642605 14.297053 8.613975 15.66992 -3.0854013 2.7291026 -4.946028 -1.0157332 25.074896 9.610746 -22.408083 -22.48099 2.3065958 2.400324 -8.939258 3.1754084 12.785605 8.191877 -3.877106 1.8268768 9.630426 15.7654705 3.882975 24.13626 -4.197613 -0.96096665 -0.49383712 2.230725 3.965692 12.992416 9.41266 3.8299575 -12.265827 -1.3254228 6.52943 6.8234024 3.8363996 -13.4690895 1.6958865 0.3363489 0.34908217 2.2906227 -8.880219 -1.1196455 10.005216 -17.30255 0.653138 -2.0357945 -11.666867 -4.5689254 17.460335 -6.3438687 -6.4110074 12.421354 -10.62164 10.0568 -33.372635 5.1429234 -9.730208 1.4636562 -12.050543 12.632437 2.612873 4.185997 -9.803391 -10.1468115 2.3644717 2.025913 22.05126 0.061554745 -9.571998 0.49342048 -2.1997736 -5.096594 6.287637 -4.7529984 5.5047894 6.2576227 4.0867825 -3.9641898 -7.323584 15.238173 11.665275 -2.0689425 -3.0788887 1.9619331 4.151637 -6.3399673 12.041825 -13.856291 -12.210824 -7.498357 3.507733 -11.114493 -0.6256555 -7.9935145 10.903482 -0.3226042 1.0591314 -11.066749 14.014985 -6.5091596 -9.706418 -7.01676 2.8122282 5.0494995 2.0070398 22.370014 -7.7815166 -8.51256 13.667994 -7.68529 -10.0921755 -0.4925241 -6.0458355 -4.2719812 15.875911 8.776887 3.5349262 -4.5756345 12.080222 10.587571 15.31425 4.637801 11.929495 -0.88609606 7.8583097 -13.225372 10.056762 -1.1464301 7.1202817 9.745501	2-oleoyl-3-stearoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol that has oleoyl and stearoyl as the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol and a 1-stearoyl-2-oleoylglycerol. It is an enantiomer of a 1-octadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycerol.
53481665	2.4502535 3.609396 1.3463948 -9.633356 3.3264284 -5.6038 -2.2801638 8.499494 -7.05693 3.8692462 5.38183 -10.359686 1.9010055 -6.3677955 -2.604344 -6.2071023 -2.1555185 6.510687 -10.446133 -0.35219252 -7.1546926 -5.825097 -0.12726285 -17.573074 -2.0290546 10.721465 2.2582157 8.909493 -7.686993 -7.38334 0.76228863 -6.217105 0.27355403 8.145174 6.4461784 8.050028 -6.2707167 18.640606 -2.2762218 11.195278 -4.3468947 -10.795843 -0.39980736 -1.8873086 -13.124659 -0.3769231 -3.5549965 3.8328319 -1.2477192 8.410069 8.459445 5.1321945 7.0119567 7.976324 5.973004 -8.957114 2.9757743 -1.7641349 1.6028726 -4.103127 -2.0528278 -12.638945 2.3132737 14.470173 7.106195 0.78092295 -1.0549313 -1.1517689 3.548089 -1.9530635 -0.013457209 -2.180625 -5.724956 7.7508817 -2.6706464 -0.5232445 -0.81270576 5.4232264 1.1590142 1.6011863 -9.107687 -4.3790164 -0.34070835 9.053627 3.5447369 -1.1521391 2.7665079 4.1824355 13.581885 -6.853459 3.0352135 9.034017 6.750874 0.3909644 1.7091143 -1.8250207 1.9880464 -1.4523022 5.697709 9.381353 6.408916 6.1879835 -6.550451 -0.9185004 -10.284724 6.291317 1.4157479 1.6898808 4.16161 11.535186 -6.2067966 7.836848 -9.521612 -1.7030258 1.6036147 -2.1554089 -0.44023603 5.21569 5.825823 12.225062 13.401771 4.4264207 -9.093054 -1.2555609 4.270985 -16.579794 8.301498 12.234531 1.8980849 7.4064565 14.397698 -8.407173 -4.399956 5.3849673 8.175182 -3.48524 5.6658664 3.6097019 17.877676 -1.2853757 -7.9520583 1.208652 1.1007407 7.041349 13.468154 -18.685137 -6.9972353 13.36052 -10.031588 2.003011 4.898695 -1.0139569 -7.2185054 3.7827873 -7.28171 4.442695 8.904172 12.7192745 17.700499 -0.81416345 -13.329777 2.3001556 -7.771648 -9.176568 9.262163 0.18549013 7.8726854 11.86301 -6.4933424 8.384549 4.0266056 9.5621605 -0.86857593 1.5222704 -2.6715455 -1.2592431 16.867104 7.003576 -16.466654 -16.471272 3.2476144 0.9330595 -6.1823125 2.8962016 9.780834 6.609275 -3.3438146 0.62756866 6.2021365 11.769999 4.2857485 14.856373 -3.900787 -1.1081849 -2.1781347 1.7752907 1.4811479 9.449059 7.08452 1.0350928 -10.074937 -1.7539407 4.1584773 5.3539915 0.28054592 -10.669875 2.0913742 1.6355436 0.34176758 1.5852517 -4.7190285 -0.46118554 6.9189305 -11.657013 2.2848058 -1.5913346 -11.3312435 -2.9098663 10.263523 -4.1273055 -3.9804962 8.468118 -7.346979 6.1902866 -21.609102 3.0306716 -5.3880253 1.7100134 -9.3961315 9.170347 -1.2922255 1.8538971 -9.178785 -6.0432124 0.56656677 1.6258047 13.404557 1.1880699 -4.610638 2.590189 -0.2970952 -4.1484857 3.2345705 -2.207635 3.7773275 2.7709076 4.043963 -3.6990383 -5.781063 8.660494 9.056349 -1.4668403 -2.2680578 2.653961 0.24975806 -3.7352254 8.4826145 -9.231742 -8.169397 -6.562923 1.748149 -8.768243 -0.987599 -4.957259 5.8764963 -0.49901173 1.0999982 -8.077776 9.835264 -4.429991 -7.4827147 -4.0657654 3.5549438 4.5087905 0.7149668 11.446134 -6.586428 -5.2748566 7.3589463 -5.6082654 -7.677315 -1.2412596 -2.4323864 -3.9048636 10.519469 4.3401723 2.239292 0.28140002 8.32342 5.5267906 12.304047 1.3753213 7.457065 0.85496354 3.507695 -10.260386 8.144851 -0.7365425 7.015254 7.331451	N-tetracosanoylglycine is an N-acylglycine in which the acyl group is specified as tetracosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylglycinate.
31200	1.7340385 7.304008 0.41556758 -2.2898293 1.4905192 -5.029697 -4.1892366 1.4675994 0.839299 2.0733817 10.355553 -7.4522247 2.9246466 8.6876 2.7267387 -1.2949619 1.068089 -1.3814452 -9.29847 7.2192698 -3.8503003 -3.0616305 -1.3855546 -4.0689216 -4.4620795 -0.8316076 -1.6322795 6.2310767 -2.654774 -3.9607484 -0.77724814 -0.082700506 1.0819867 4.52733 1.8303372 4.0134535 -1.031947 5.253298 1.2533569 -0.5835935 -1.2289606 2.6544065 -1.8368642 -3.4106078 -0.50482225 -1.5005468 6.4572854 -4.4149075 -1.4828153 0.7639106 7.89235 -3.745257 1.4998646 3.496481 2.528336 -2.0871098 -0.7502267 -2.7593467 -5.428827 -0.20122631 -0.5968928 -0.93931806 -0.2281688 3.3022926 0.3103482 0.7025393 0.25224417 1.600841 0.62895095 1.4827921 -0.5050154 -1.177222 -2.3236177 2.7486677 -1.7142913 -0.88451695 -5.7086554 3.3949811 6.3343163 3.2029638 -0.12199305 -4.3830175 -0.95253503 0.3420825 -1.0181437 -2.8146598 0.14143166 0.22593662 6.0388412 -1.4545383 -2.255678 -0.8854821 1.6652081 2.1637404 -0.9017164 1.4293029 5.666393 -2.0373273 0.6957174 0.5152626 -0.5127313 -0.46791714 -3.3822598 -0.1949186 -1.7821984 0.8357023 2.6190996 -8.340353 2.175731 5.323664 -6.356804 -2.4492424 -3.5627456 -0.621296 2.2575164 -0.11213814 -1.3748025 -0.08227699 0.9381439 1.1634629 4.054319 -0.3433029 -5.260756 -5.1027503 6.6412373 -7.0935607 7.4690638 2.3065474 -1.3708487 4.65337 1.3787332 -2.6572976 -5.7113576 3.907736 2.7558584 2.2635846 1.8260075 -2.7014022 4.2571096 4.7480416 0.25738683 0.5081408 -2.9148917 0.9345104 8.370212 -3.522251 -0.2825154 5.8910556 -2.5988784 1.4247679 4.346273 -1.1166457 -7.4274154 -0.919439 0.1841073 2.766353 2.3011625 2.775315 1.9844499 -3.3144677 -4.482779 -0.68971646 -6.494929 0.5987802 4.5241327 -3.101183 8.120158 6.600155 -6.4303427 -2.4253874 4.3027534 2.3174615 4.447505 -1.9479972 3.215098 -2.480008 8.971336 2.986785 -2.1213741 1.8112013 1.6887758 1.71105 -2.8433645 -2.4864 1.6246781 0.5546732 -5.440492 2.044535 0.04381123 -1.1315086 3.5299106 1.4440265 -0.431912 -3.4523616 -4.6080766 -1.2476933 0.7221349 -2.4318004 -0.6313952 -0.47943747 -2.6355464 -3.9287796 3.4297154 2.8394809 2.2525342 0.32264546 -0.09520177 -0.53778404 4.64001 5.2131433 -4.2640686 3.409149 0.18427913 3.3000376 0.30744135 1.0776838 -1.7403598 5.4042635 1.6983776 -1.5255977 0.89741087 -5.2646713 -3.7585015 -1.0085237 -3.8716447 -1.8222518 8.14102 -4.444314 2.808675 -4.8563466 4.131351 9.69129 0.06463456 -2.8915834 -0.9645684 1.4833367 -2.9805646 0.3514721 0.68407416 0.92705065 3.0070882 -3.1959898 0.035963222 -1.0094566 -0.46531662 -2.1307805 4.193162 -0.9759251 -2.860555 2.1728046 -2.8878314 3.9908676 7.115817 -3.5644026 -3.755624 -0.19765246 1.429587 -4.856131 1.0011995 -3.9140463 1.0534045 -1.8705328 -3.2669775 1.5290523 -1.8911228 -0.76379144 -0.6493273 2.0658245 0.885303 2.3929381 2.8585536 -1.0476296 5.117481 4.452594 9.183127 -4.719529 5.736441 0.5566668 3.879796 -0.8831992 -4.480244 -7.2868376 -8.719048 4.6077976 4.3030787 -1.2409933 4.3939056 -1.3485429 0.87266296 -1.5959228 3.297445 1.9412566 4.2699103 -4.8695087 4.83032 -1.6951464 -2.2856505 1.7629137 0.90040886 2.4952347	Fenitrothion is an organic thiophosphate that is O,O-dimethyl O-phenyl phosphorothioate substituted by a methyl group at position 3 and a nitro group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor and an insecticide. It is an organic thiophosphate and a C-nitro compound. It derives from a 4-nitro-m-cresol.
7361	-0.4038266 2.462145 0.48434916 -1.8773271 0.27946353 -1.9209241 -2.9728537 1.5771275 -1.2965986 1.9016864 1.4099926 -1.4484632 -0.31531924 2.1898675 1.4134898 -1.6937423 1.240345 -0.18263282 -3.9148269 1.7020121 -1.4861617 -2.021146 -1.8371494 -1.9762402 -0.48518145 0.07453157 -0.2629586 2.3185883 -0.9172835 -1.9851975 -0.19607745 -0.31631315 0.74983346 0.6317074 1.1164408 1.6237421 0.74008185 1.8780857 -0.5816107 0.04483334 -1.2067891 0.31156367 1.2712874 -1.1869812 -0.17945494 -1.1126006 2.2117312 -0.8544067 -0.75663924 2.430526 2.5316737 -0.084485844 1.8965313 0.44637266 -0.36922696 -0.07934734 -1.1516651 -1.8422327 -1.7193556 0.048745513 -0.22302267 -1.533923 0.34696996 1.246005 -0.0027709156 1.2183882 -0.16527933 -0.080730855 -0.05769363 0.5281631 -0.4407322 0.7311882 0.0004227534 0.66343606 -1.1289017 -0.632637 -1.3620183 3.2292387 0.50924224 1.396518 0.28148 -1.088588 1.323632 -0.638422 -0.06383501 0.050318766 1.6800005 -0.38127467 2.8679464 -0.7950583 -0.8316079 -1.75279 0.2952412 -0.10142526 0.5042772 -0.1970299 -0.14561847 1.185896 -1.175132 -0.02935101 -1.0726789 -1.4799325 -1.7961173 -1.1171724 1.1120896 0.7851239 0.6358666 -1.1608828 1.4541256 -0.7698033 -0.7664103 -0.7569634 -1.302601 -1.4713755 2.3359873 -1.9804088 0.33436453 0.12029814 0.3076162 2.4971137 1.089013 0.24381642 -1.9218317 -0.401597 1.8137507 -2.7440877 1.2053667 1.4212825 0.06959261 1.0506634 1.6831459 0.6208732 -1.53523 1.6468303 2.855751 1.4429795 -0.22512992 -1.6727532 1.3574244 2.2910843 -1.3745515 0.32933646 0.22983178 1.7564639 3.7027278 -2.8950238 -0.09372346 1.2497028 -3.0379238 0.5518832 3.1770859 -1.2431693 -3.6727645 0.5954536 -0.46820343 0.045305014 2.094322 0.80110735 1.4450206 -2.760066 -1.1251243 0.19642979 -0.9327229 -1.8378596 2.0273101 -0.22392106 4.186172 1.2435005 -1.2424033 -0.58894634 0.35087338 -0.0699839 2.1660786 -0.6731004 -0.028109394 -1.2547585 2.03603 0.97332895 -1.9955621 -0.1267531 1.463085 -0.447733 -2.8423812 -0.40295923 0.6259471 0.10225819 -0.8222987 0.6674774 -0.47101957 -0.16914986 1.9948024 -0.459709 -0.408522 0.51120543 -1.4550376 -0.68688166 1.4156768 0.17943521 -0.52972114 -0.15615922 -0.5693987 -2.7944183 0.61351293 2.6159074 0.046489872 -0.2548573 0.12144607 -0.17889048 1.8997903 1.7435989 -0.16517793 1.8963617 0.40629828 -0.9689573 0.9046308 0.33859628 -0.8673125 1.4849471 -0.016314492 -1.4630408 0.14594449 -2.4484885 -1.8486291 -0.47583687 -1.9736141 -0.19300391 2.439257 -0.22285247 0.5476375 -1.3618453 0.4682508 2.1664972 1.3411992 -0.5223219 -1.2882738 -0.77256566 -0.90418136 0.8113647 0.090403736 -0.9658179 -0.032522768 -1.6731082 -1.7934467 0.19482407 0.8549652 -0.56985664 0.64738476 0.2423455 -1.2863402 0.8229196 0.8043646 1.5861833 0.8488462 -0.76551557 -0.7601163 -0.5286989 1.0949032 -2.1324263 -0.8825497 -1.9936974 -1.0140483 -1.2941798 -0.7205475 1.7355092 -1.7752904 -0.50655997 -1.2375904 0.30380765 -0.06584668 2.0029387 -0.034218207 -0.29996824 0.35758185 1.60952 3.8001661 -0.3585806 0.9767451 1.2030109 0.4659215 0.3745463 -2.6270545 -1.5598084 -1.2361245 2.0706413 1.6903671 -1.5759398 0.81495297 -0.29728532 2.7942033 0.8266422 0.33886433 1.2421606 2.749814 0.14258465 1.1448469 -2.0536804 0.8062064 -0.10608912 0.14412597 2.3302424	Furfuryl alcohol is a furan bearing a hydroxymethyl substituent at the 2-position. It has a role as a Maillard reaction product. It is a primary alcohol and a member of furans.
85692	2.550604 3.8776798 1.0382134 -8.46966 2.4998152 -6.198774 -1.8489316 7.897708 -6.734622 3.6126513 5.513846 -11.655782 1.3101671 -4.5997996 -2.8594606 -4.5730014 -3.3316803 6.5399423 -10.983744 -0.8473024 -7.394811 -5.4252934 0.3783487 -17.066498 -2.8411312 10.165859 0.92853326 9.058759 -7.347814 -5.6879315 1.46682 -5.8471375 -0.23554091 7.201982 7.2295985 7.741003 -7.2048535 17.195953 -3.3264039 10.185795 -3.4646974 -11.384287 -0.73477507 -2.0460105 -12.128666 -0.3037107 -3.9126863 4.1657815 -1.1008767 8.535098 8.244625 5.142728 6.2935443 7.1850276 6.098819 -8.730777 2.1624484 -1.3167522 1.8970084 -3.4754927 -3.0599687 -13.871275 1.8008468 15.58088 7.7267966 1.1861113 -1.0749681 -1.4814782 2.8702874 -2.2751105 -0.13316676 -2.8037724 -4.932996 7.7244506 -2.6329465 0.14930643 -0.27081013 6.483206 1.2817014 1.5446032 -9.207256 -2.6593459 1.0616258 8.407083 2.9883342 -1.6935942 4.086843 4.0214324 14.759274 -6.3864837 3.6545715 7.848963 6.5453057 -1.3491637 1.5522331 -1.0150611 1.0581187 -0.83386606 5.3494234 10.179344 6.943323 6.48251 -6.4080005 -1.5685214 -10.258197 6.629963 1.1122588 3.9022574 4.3314633 10.783543 -5.583785 7.426215 -9.032315 -1.5450306 1.5841929 -2.2339778 -1.0754325 5.204714 7.7805977 12.371646 13.534424 5.9124312 -9.999107 -1.2391231 3.8086393 -16.275986 8.009575 13.089279 1.3189687 5.8508124 14.477041 -8.246742 -4.936332 4.8493133 8.436935 -3.1414487 5.782784 3.6537805 16.807667 -2.5170238 -9.001094 2.0919437 0.67446434 6.553321 14.030589 -18.52938 -7.011461 12.704693 -9.066695 2.160113 3.9961512 -0.86022806 -7.8999977 4.0249243 -6.451597 5.0711684 8.367967 12.509268 16.812616 0.5155301 -11.180318 2.8144753 -6.920337 -9.158815 8.857475 1.905682 7.860853 11.3170805 -5.0824676 8.497999 4.2488794 11.320937 -1.6957471 0.73051316 -3.3607695 -1.2519299 17.34714 6.825854 -16.660522 -17.493458 2.0490017 0.91491145 -6.8337226 2.0990603 9.549801 6.3100967 -2.9515905 0.25428334 7.62609 11.772375 3.4669447 15.484838 -4.0376334 -1.4525416 -1.1278551 2.170226 0.35797483 8.819494 6.5637407 1.3114268 -9.148964 -0.7888775 4.0958095 3.923143 1.9856015 -10.697659 1.3222964 0.5407772 0.67601055 1.0885047 -4.2312064 -1.331074 6.6219234 -10.99786 0.95336914 -1.549258 -10.484447 -2.2327073 10.97595 -5.355766 -4.863889 7.1962457 -6.3770227 5.878608 -22.730955 2.4717517 -6.7900605 0.8462496 -8.714507 10.517728 -0.54094625 2.9005404 -7.4327908 -4.839244 0.71364796 0.10174847 13.01318 1.010277 -5.212522 1.8794695 -1.9348592 -4.435487 4.2610707 -2.4285858 4.467653 4.152487 3.2478466 -4.121857 -5.7287226 8.726137 7.4827123 -1.3051001 -2.2067673 4.056194 0.627432 -3.68043 7.0300703 -9.863432 -8.363343 -4.506648 1.1934594 -7.2649508 -0.74655324 -5.6064487 6.2328973 -0.26284078 1.730386 -9.129299 9.689949 -4.2604384 -6.29308 -5.1882195 0.8531332 3.4732647 1.0081425 12.993121 -5.988602 -5.6878223 8.649305 -5.966668 -7.201311 -2.1697965 -3.4532459 -3.02085 11.053052 4.397851 1.8742298 -0.030733123 7.868124 7.299007 10.398839 2.1774855 7.1776385 -0.49683428 3.2683237 -9.683161 7.483661 -1.4597657 6.33495 6.502449	2-hydroxyhexacosanoic acid is a very long-chain fatty acid that is hexacosanoic (cerotic) acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 2-hydroxyhexacosanoate.
65732	0.14980794 8.030608 -3.681958 -3.3622503 5.9685884 -7.949397 -10.96467 3.8797526 -6.463935 4.8136225 7.3218637 -8.8238 0.32761487 10.098441 6.0744576 -4.366721 1.9596823 0.9812227 -11.881111 4.1423206 -4.9234447 -1.843559 -0.63626635 -4.9685426 0.96083677 0.39552507 -3.8827195 5.420244 -1.2343359 -7.295422 -1.2298343 -1.47941 3.9300795 4.2313066 0.45164424 3.9770713 2.0110145 3.2111504 2.2907374 -2.2898278 -3.1764646 3.422581 2.2634814 -3.224137 -3.42631 -0.7686742 9.780822 -4.8203564 -1.1122998 1.7995006 6.5582337 -0.5498411 3.8426547 2.0041916 -3.7581663 -1.0530877 -5.526318 -6.6142335 -6.776887 -1.4205759 0.9854891 0.04452824 0.35938814 -0.0064891875 -2.2391908 2.1669967 -2.6568074 1.6156963 -4.689703 4.4881716 0.82842314 1.1515436 -2.844953 -0.6074205 -2.3314612 0.019718844 -4.700307 7.436512 7.915868 8.21847 4.8050585 -5.1233277 1.4023031 0.91564405 -4.118623 -0.13765982 1.01156 -1.6612723 7.2836432 -1.9474132 -2.6373694 -10.062003 -0.9984313 -0.18307805 1.644965 2.0964642 0.3768829 -1.1744984 -8.379381 0.420487 -4.415543 -5.092922 -4.60539 -0.57421947 3.661445 0.8249941 2.7929866 -5.042928 4.0604215 1.3176928 -5.136344 -3.4101145 -5.4993005 -3.922751 10.344304 -2.454599 6.5479984 0.53355724 0.5968306 7.899769 4.129195 -4.654016 -7.6108403 -0.858825 10.098204 -6.591042 7.4657545 6.143415 0.65544045 2.027636 5.11268 0.99685085 -7.784909 1.542919 7.9049134 3.8884912 -3.000129 -6.6153975 -0.09334182 4.8379254 -1.8371044 -0.20707603 1.8090583 3.501517 11.084069 -3.017114 -2.4023576 2.7342694 -8.243292 1.6577538 12.833818 -6.3757305 -14.131655 0.35119593 -5.3275204 0.2781293 3.182475 -0.32935524 1.0194061 -9.994431 3.1279216 -2.5411196 -5.628825 -3.3036916 8.151098 -3.6970706 12.070701 4.6798105 -1.1441851 -3.2494535 0.2764039 -4.2414985 8.630531 -0.36169082 6.662579 -2.4834597 4.9741507 -3.243567 -4.5920324 0.7939302 8.129101 -1.0024542 -4.714125 -6.7213817 6.178088 0.8079947 -9.862507 3.214774 -1.0320394 -0.7237638 12.902297 -2.998952 -2.8391569 -1.8317819 -7.664688 -3.3639119 1.7340136 -1.2071708 -1.3340378 -3.1875665 3.1392162 -12.6875105 1.4784553 1.8960121 1.4690633 2.3186722 1.2847817 -4.503071 10.964116 3.437354 -3.5711246 12.332488 3.7340128 6.2027416 5.8783092 3.6559443 -1.0294974 6.586793 -2.5482078 -5.1525784 3.8205616 -15.75919 -8.161034 -5.1577334 -8.723821 -0.2556799 7.847974 -6.9128823 4.274666 -4.959036 3.3380985 12.579711 2.9492784 -2.3540945 -3.3528497 1.3159755 -2.0111508 0.32902625 4.144736 -1.4923099 2.0958788 -8.522978 -4.6190257 1.6772563 -3.1529288 -2.8174083 5.551656 -0.21139993 -3.7467546 3.7530508 1.2981842 8.550147 7.185961 -0.057414934 -3.9079368 1.6148689 3.1872058 -3.9183848 -0.13426527 -11.069558 -0.38420224 -2.5445786 -7.7112966 7.0301213 -5.8496203 -1.1213962 -4.583609 2.6467352 0.07118034 7.934111 2.3673677 0.1938359 3.2546442 9.056002 11.769388 -6.5329194 6.705326 6.320586 0.48450756 -0.99253416 -4.0660763 -10.1798725 -2.6828427 9.228369 3.1122794 -3.2397242 7.026308 -1.7916273 1.8562095 -3.0544946 1.7361708 2.183444 5.926612 -4.0140996 3.0069332 -4.46888 1.0017468 2.8111289 -1.0064157 1.794244	Safranin O is an organic chloride salt having 3,7-diamino-5-phenylphenazin-5-ium as the counterion. It is commonly used for staining Gram negative bacteria red in smears to contrast with the blue Gram positive organisms. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains a 3,7-diamino-5-phenylphenazin-5-ium.
11103	-0.630146 11.958553 -6.727253 -7.8470554 -5.5871844 -5.6756067 -8.449537 5.9612465 -0.8430514 0.32651386 5.825519 -16.461922 5.354115 27.003431 5.2073216 -9.506893 8.288015 -0.5285162 -18.619184 7.8732705 -7.4883924 -8.760694 -0.76951265 -14.706915 -7.357808 0.5202073 0.7129416 15.957439 -7.9098406 -7.872998 -2.915624 1.3515897 5.072553 12.653412 5.5330544 13.433025 0.53023905 9.00155 -1.6092602 1.3664294 2.7056231 0.5434531 -2.2763853 -13.742083 -5.468613 -2.8680325 11.027686 -3.3505046 5.2051325 9.723626 9.364022 -0.6822095 5.531332 13.885086 1.9557518 -1.4230726 0.26385385 -8.966107 -4.2415314 -0.697658 -2.3799224 -6.985877 -1.8846406 8.331873 -5.261192 -0.031272084 -0.7174849 8.973693 -1.5894675 0.42342758 6.5650873 6.2684765 -11.7237 -6.9399123 -5.5906916 -2.7932024 -10.6217575 13.3459835 15.385357 16.289717 2.363868 -7.8631487 5.108548 5.7010255 -1.3621922 -1.3240016 0.61634517 0.18284295 10.37985 -8.793896 -10.521531 -3.419858 3.0045378 -1.7216322 1.2304026 7.7415237 1.4452465 3.5979156 -6.689641 4.6089487 -1.1034125 -16.530151 -14.411348 -7.9052944 4.057325 0.24411374 2.1045525 -3.1972585 1.4851527 1.3208808 -4.527979 -4.6068873 -13.732144 -7.0159492 8.375928 -7.9100566 6.5964556 0.17260984 3.550149 16.432692 11.191439 -0.699994 -12.295337 -4.1836596 11.88782 -15.137359 16.683912 6.2782764 -3.0790756 6.1277175 14.303566 -4.9022365 -16.89873 -2.8875394 18.824242 4.4985394 -2.547853 -2.7368836 17.718267 15.142392 -13.444788 -4.7111106 -8.098187 11.034212 13.900662 -15.534505 -5.972778 3.161857 -14.410015 5.5401926 8.350204 -4.099792 -35.62494 4.368733 -2.135723 -3.953751 9.714799 8.792311 6.5196853 -16.604137 -5.122363 5.1889844 -4.348378 -11.563045 8.812315 -5.222241 11.429041 7.9557686 2.055109 1.2693213 -4.213297 1.3001269 8.922652 -3.1821532 -0.03620971 -4.6194005 11.551187 6.3288565 -2.084269 -0.62009406 10.569736 -4.7965484 -8.380257 -3.5124977 10.0841465 -5.542724 -15.390097 11.04046 4.525959 3.6512127 17.255981 7.255691 -2.9680376 -6.4511104 -5.5475883 -1.7560194 4.075041 -4.743071 1.7692305 -4.384278 -0.37359846 -9.251433 4.6910048 6.2877126 -5.333807 3.5478818 -1.2283432 -4.8882594 13.65481 2.6682427 1.0708811 16.306036 5.6830807 1.7042783 11.638805 1.24805 -1.0832725 6.3531437 1.8089167 -3.0411742 -0.86030483 -14.288024 -10.717933 1.0425082 -18.60795 -0.7329113 11.418478 -8.067612 3.341701 -6.651492 2.2600935 11.70752 3.8583908 -13.424026 2.755519 -1.5893147 6.8890805 1.0020016 4.6006203 0.21066822 4.558853 -8.438085 -7.210865 -2.9606595 2.4949942 -6.2045894 5.656208 3.3427067 -4.3512044 2.2313983 8.912977 5.916046 3.3625238 2.7857478 -5.5728555 -0.7687756 12.453878 -7.291732 0.7855623 -12.748521 3.545841 -9.710743 -12.119182 8.034346 -13.387887 10.324086 2.6171696 -2.2609591 1.1276664 1.7602084 -0.1324923 2.0889204 6.742242 13.864358 13.153574 -4.387457 7.1308584 6.720503 0.19160557 -7.437381 -14.506123 -6.9591165 -5.4372506 8.039449 9.580142 -5.7696514 0.71449375 0.9159936 14.340653 -5.4098616 3.6702192 3.0378847 15.591455 -11.593672 1.5280926 -10.973946 1.2755126 4.465651 2.445102 7.0177913	Hematoporphyrin is a dicarboxylic acid that is protoporphyrin in which the vinyl groups at positions 7 and 12 are replaced by 1-hydroxyethyl groups. It has a role as a photosensitizing agent. It is a member of protoporphyrins and a dicarboxylic acid. It derives from a protoporphyrin.
636405	-3.8076205 7.3753552 -6.6486273 -5.665376 0.025489628 -11.680585 -9.279167 4.73427 -2.4063559 3.312737 6.5127535 -12.014124 2.6068597 11.825792 2.600475 -3.7109087 4.9842496 2.4332314 -12.64589 11.054856 -6.122765 -6.4974546 -6.375292 -11.880489 -2.4729524 -0.5803435 1.5950798 8.276358 -6.441643 -10.907226 0.13444225 -2.729284 4.91775 12.504645 4.3793287 8.922102 1.6011603 1.8566629 0.033835217 3.939867 -3.9231505 4.8348036 3.5951142 1.7553239 -7.684185 -1.8500012 13.422575 -5.6574364 -2.6659915 2.500107 13.397709 0.029651701 5.232227 6.6976633 1.1638198 -2.6537952 -0.13879623 -5.0266805 -4.368778 -2.4846241 -1.9214516 -7.857107 0.034943476 8.44185 -8.275244 3.346998 0.3801741 4.701427 -6.4314427 6.0704966 2.5265412 5.409018 -9.588359 -4.873448 -7.1127944 -3.0522456 -14.0961 5.241114 11.705083 13.485483 -2.2397764 -7.106383 2.8601434 9.234049 -0.50287724 0.26877064 4.9732366 3.6818488 15.415444 -8.368001 -10.308828 -4.665156 -0.29790986 7.541323 -5.7013702 3.8009412 3.8341095 -2.9964828 -9.237413 1.9305177 2.0979044 -8.203011 -12.193976 -3.9995012 7.8999763 -3.7169921 -0.25677478 -4.2276044 -5.2019057 10.915023 -2.7267413 -6.0229497 -12.355323 -5.7978077 9.267203 -7.065582 6.615571 4.7194896 6.1003776 11.439286 3.2018366 -5.68264 -9.612329 -2.633722 13.386592 -10.463506 19.959976 9.952037 0.0628764 7.4180303 11.435009 3.8845963 -17.898191 10.145594 18.369429 1.430026 0.49512747 -4.636928 12.001614 12.8844 -2.774645 -3.049031 -0.26729742 7.639271 18.541113 -10.356203 -5.6503906 12.14854 -11.871272 1.078426 11.038518 -4.252647 -17.506573 1.949334 -2.4060125 -5.8450074 9.438704 3.6728296 5.100812 -15.437273 -8.870861 0.0025753528 -15.977602 -2.6945043 5.1425424 -14.655261 23.293127 8.571697 -5.3910627 -5.479469 -3.003354 -3.8777013 17.442457 0.65434206 3.9476895 -4.574956 10.630042 9.6724825 -6.171407 3.5192459 9.813079 -3.0593102 -5.7469263 -4.3256307 6.559617 -4.616629 -8.347419 7.367515 -1.0933319 0.75659555 19.878641 -0.94566566 2.711142 -5.252205 -8.129198 -0.23349766 1.6318758 -1.2030575 1.3564281 -3.0063634 -0.08907108 -16.810385 1.2955611 6.933389 -2.6874917 3.1586316 7.1075134 -5.959987 11.005869 5.375842 5.236686 7.992054 7.9412274 9.770561 9.137643 9.5504875 -6.693278 4.762088 -2.234584 -2.8244965 5.3690214 -10.972483 -10.93995 -3.0452402 -18.337639 -2.0794551 8.9461565 -7.422194 -4.572635 -4.386008 2.8785765 11.739922 -1.4114738 -6.7614727 -0.28427348 4.813718 -0.16869615 0.28460675 3.1111944 0.081649594 3.6184595 -10.590771 -7.827181 -2.145176 0.9944277 -7.168148 9.388824 2.117107 -6.813152 1.2392108 10.82482 11.552163 2.5687807 -1.2968588 -9.897236 3.4776084 10.914649 -9.541694 3.383193 -11.140849 -0.5369903 -8.495233 -13.07516 1.8623759 -9.412968 -1.8685733 2.0430605 7.3499765 6.9161596 5.4845157 1.96579 -0.41847682 5.633052 17.280176 15.172472 -8.908734 3.9455936 2.4127634 -6.209803 -5.412146 -9.346515 -6.320467 -4.913442 8.98485 7.157426 -4.303126 4.5714216 2.3060791 4.672574 -2.912192 9.88699 -1.6777794 10.727628 -4.375745 3.5268984 -13.507329 3.5870662 4.3982415 3.7219617 5.726217	Cefpiramide is a third-generation cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and (R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a broad spectrum of antibacterial activity. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid. It is a conjugate acid of a cefpiramide(1-).
14019219	2.1730456 3.4002206 -2.140457 -11.0363035 -6.805842 -4.709342 -6.6326346 4.3663664 -6.627117 11.137216 11.036318 -6.4488997 9.369568 4.272698 5.9278493 -9.426672 6.699231 0.16684744 -15.879528 -7.0833154 2.5284054 -6.589906 -4.862179 -11.721477 -6.0007763 -2.2207909 6.4348 21.024157 -5.5401173 -9.234566 -2.316913 0.018751819 1.4114488 2.3786936 13.557942 6.865955 0.5139269 4.071857 2.894287 0.097673394 8.787901 -3.4621847 -0.0047923476 -8.372444 -7.9383407 5.438758 -0.8278719 1.7978998 -0.51197916 4.342146 9.231457 -3.387842 8.621975 10.332476 5.3192406 -3.0206227 -4.4791927 -3.1137192 -0.075525776 -9.143279 7.348964 -6.3280654 0.5749074 13.087816 -6.013323 5.3174906 4.144651 -3.9479172 9.384702 -2.4879422 8.693805 3.907792 -15.459519 1.9380658 -4.4952874 0.6292219 -9.50332 4.092188 5.62555 -4.2591867 -7.5391183 1.31265 -3.5843413 8.556323 2.8631382 -0.69201773 -0.7928543 -5.2342734 7.587666 -2.256058 -0.9769492 3.9417021 11.842072 2.3328855 -0.5065897 -0.34683645 5.8647356 0.048447534 3.0209851 -2.593475 4.860324 -2.4530377 -8.200604 -4.4273605 -5.9695864 7.083064 -2.1275356 -1.4034457 7.199556 5.0194664 -3.6057153 3.5341659 -15.1628 -4.9767647 -4.2983937 -6.169179 -6.04516 7.4194365 7.2062774 15.5657215 11.122862 1.152828 15.308516 5.5441546 2.9897337 -19.164843 10.931926 10.781618 -2.7598393 10.855633 6.7100267 -2.0243506 -12.510328 7.8776784 10.6519985 -3.8503482 -2.614207 3.8876574 23.487219 12.59059 -8.472775 -0.26640505 -1.0458512 9.125861 7.809084 -29.67435 -4.8674607 3.7831497 -15.834987 0.7215685 -9.010451 -1.1390159 -18.342497 9.431117 7.3670664 -4.7507205 4.212925 14.18885 20.052134 -7.7428703 -17.834751 6.6522675 -0.9847482 -11.896944 4.2906566 0.35288274 0.9711594 14.758312 -9.384758 3.1537519 4.326251 15.123575 -2.5141387 7.0513415 -7.874933 -2.8270092 14.902598 11.852647 -6.9877133 -7.2720065 1.2599709 0.48089194 -11.2254505 -1.597985 8.763065 3.977498 -9.370643 1.1408489 -0.5460574 2.1471205 2.1593246 15.799972 6.3493123 -5.339462 4.534793 3.6473413 11.065082 -0.0013571717 5.295847 7.150449 1.8532972 2.3270462 4.1188745 5.550521 -2.7838774 -3.9240966 4.4580255 -6.9056683 4.755225 -1.0633107 -7.68048 5.6169195 2.5709143 -11.291998 6.970456 -3.1409898 5.083994 -3.208407 8.512617 -1.7929196 0.3236246 13.232333 -9.164377 4.6984215 -14.682195 9.179557 -5.0355964 3.72269 -0.38020006 5.4529 1.9466698 3.794818 -4.59407 -8.230162 4.757641 0.6231541 1.9985633 -8.351109 -7.3289967 -12.582315 -2.880215 5.833364 0.71081144 -5.258636 -4.122316 6.866232 -1.258149 0.73789364 -5.8554854 11.074131 3.7353036 -0.015643628 0.9459791 1.768475 2.1756697 -5.2432895 6.919463 -4.707628 -4.675809 -4.2283897 -1.835901 -13.237639 -6.9336677 -0.08406572 -1.0893517 10.689255 6.788676 5.1686707 6.7231474 -2.8756757 -6.814684 -5.065984 4.5937133 6.2491465 -2.2403188 8.390942 -1.0847172 5.194516 6.1624393 -0.59552175 -15.743256 15.616176 -7.711445 -2.3509355 7.1512375 -0.5318575 -1.4450271 -0.71936154 13.071828 10.99272 11.220033 5.5566273 5.7474856 3.4468977 -2.257632 -7.687003 1.8997533 6.1134806 4.2721624 2.4926643	15-cis-4,4'-diapophytoene is a 4,4'-diapophytoene in which the double bond at position 15 has Z- (cis-) geometry, while those at positions 9, 13, 9' and 13' have E- (trans-) geometry.
71298138	-6.897078 10.541831 6.461164 -2.1637156 0.8333429 -33.80865 4.623969 -0.64576143 19.83559 8.87378 0.5805602 -8.224058 -15.249286 7.280094 8.373472 -5.3520255 9.0005865 -16.657183 -39.002434 19.137903 -9.989457 -27.241646 -20.24328 -9.269346 -13.587916 2.890801 6.5212536 11.051475 2.2365272 -11.636933 4.8330736 -4.5211067 5.2706604 15.551392 27.25796 1.7957032 -9.484396 18.04521 5.5105214 1.1637741 -17.301739 8.509409 -2.7062123 1.849231 -6.0592904 -0.36191076 -1.5443517 13.393917 -2.544309 36.498627 13.316138 -5.6076818 18.28841 4.8787055 27.042263 -0.8038744 -6.20513 18.211967 -6.2770185 -5.1465077 9.037694 -12.227892 3.7100532 8.917084 -12.279686 1.5206249 9.630749 6.2534833 -0.75125825 -11.806407 1.9121693 8.1300535 -20.817207 6.2841926 -1.5040306 -11.865023 -31.018824 17.79507 -0.1282422 4.0687995 -18.583763 -13.079481 -10.897354 5.8851314 11.07943 -5.534489 15.261663 4.9863915 15.384248 -4.839327 -2.8614175 1.1310886 -0.31175503 9.21068 -4.4585433 -7.510671 15.854632 4.4444785 -0.61690897 -6.392796 17.613287 -1.3579568 -24.536896 -1.6991498 14.316047 5.758621 -4.538082 1.6821887 3.0795698 11.0177965 -13.979362 10.135776 4.5621157 -2.7990663 24.850492 -16.919844 -6.779504 10.839511 17.03732 15.040491 15.190912 6.1064825 -18.681686 -6.4726696 13.666576 -32.814964 29.784697 15.0302305 -20.581282 15.157839 0.99919504 9.635735 -24.34144 31.158104 35.63222 6.6405363 7.337564 -6.3154817 30.912554 24.057722 -13.62939 -1.2506115 5.850259 9.631768 38.559765 -16.32819 -12.778371 29.49045 -22.238272 2.9907737 13.4464035 7.3198347 -17.740177 8.368123 1.6873662 7.906909 32.226948 18.132036 35.921936 -7.5990767 -33.73345 0.6618071 -17.141008 -1.8716189 10.6581135 -5.3840284 47.035645 14.642813 -21.623634 0.49887806 13.6898575 19.6948 15.451081 -2.9699717 -5.977365 -0.75391316 25.891865 25.15973 -6.576599 -5.5259504 -17.36089 3.7925613 -16.881157 1.6537431 1.8689058 -5.4985337 3.4049554 -13.059397 6.975008 -0.5895386 12.706923 8.976342 5.1657515 11.004556 1.2497721 12.335934 4.113208 2.2274761 4.3423047 4.598531 -0.0022029355 -3.9172118 9.194951 23.907547 8.039695 -1.9302608 -1.8457122 1.2782094 -0.60338926 13.286471 3.215726 -4.818475 -11.639796 -6.3432765 -8.115354 15.342448 -5.286724 -0.5855585 9.012881 -8.868048 -3.2051122 1.6154819 -3.6698194 17.269466 -8.136231 -15.219254 -16.362461 7.515342 5.718008 10.818358 -1.256134 4.2976546 2.5132718 1.3867326 -3.185903 3.408344 16.729586 -2.0445278 -24.754572 -10.8617 -3.845096 -0.23272422 0.07244933 -6.399855 13.675621 3.5895739 3.399283 -11.834552 -5.8194265 -2.8986864 6.8917923 6.156917 -10.402364 9.623717 9.452321 13.181921 1.0710549 -24.668316 -10.1310425 5.785193 -10.572982 -12.649947 3.8169985 -3.383373 3.4059293 -6.7568073 11.679755 11.846118 19.467253 -5.5310616 2.0976832 0.6300917 3.718188 3.250796 25.958553 23.326155 -4.056878 -11.543758 13.438312 12.265004 -1.5399625 -2.89751 5.6212535 1.3045888 17.556023 -16.206503 -9.290662 -5.1015778 21.204355 5.5853724 12.362976 -11.819717 30.299713 -3.650442 7.47703 -28.429457 -5.163236 -5.5911713 15.575257 7.3569074	Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-GalpNAc is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and 2-acetamido-2-deoxy-D-galactopyranoyl residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
122391271	-1.5669516 7.182365 2.5198832 -0.47526878 1.5712368 -17.872398 0.8022732 0.3980749 9.694305 3.1450093 -1.9170351 -4.761524 -9.120973 5.190717 2.8015113 -1.7151316 4.188776 -6.100116 -20.54714 9.551538 -5.3920803 -12.095619 -9.062203 -5.840525 -7.6232576 2.8682282 0.90009564 5.020775 0.5489168 -4.3931413 1.1979092 -0.591483 3.3731818 8.429401 14.746772 0.860886 -4.3983536 9.2244835 1.859617 1.1551282 -9.853807 2.4458697 -2.0791428 0.9825926 -3.7415726 0.2686122 -1.1939605 5.6329727 -1.2783563 17.666344 5.0693216 -2.153329 7.443211 0.6327855 11.758725 0.9116302 -2.4660287 6.6518793 -2.5433354 -2.8413174 2.15789 -6.1752615 1.944706 5.283366 -5.5509763 0.3156907 3.3366015 3.7912633 -1.0715499 -5.2116694 1.2797278 5.0977507 -8.279138 3.5269794 -0.50913286 -6.0098543 -13.9548645 10.619062 -0.6064394 3.8992553 -7.9923525 -7.1435246 -3.9742522 3.619221 4.8271427 -2.3223681 6.436486 3.5019317 7.4735684 -3.2808514 -1.3444039 -0.629919 -1.7561272 2.8027606 -2.0506797 -5.034235 6.118984 1.8173791 0.570631 -2.0461156 7.7917094 -0.34579045 -10.692537 -0.5104278 7.5560713 3.7261224 -0.42615357 0.44974378 1.244816 4.1699324 -6.5930443 4.561252 2.7110984 -1.958777 12.23928 -8.642017 -2.9882743 4.75252 8.6706705 7.306807 8.462387 2.9606538 -11.076386 -3.5867457 4.0665517 -17.073227 14.127237 7.2748857 -11.049968 7.040089 1.216738 1.7416244 -8.794757 13.303594 18.857412 4.5094924 4.5454006 -1.7062073 14.244734 11.214517 -7.2845044 0.13511315 3.464312 3.8404007 19.010923 -7.9179378 -8.151938 14.758282 -11.684289 3.034303 9.094475 3.3432212 -6.1638756 2.385824 -1.3552593 6.9875684 16.945086 8.22845 16.321808 -4.2705398 -16.08455 0.797261 -7.095213 -1.0807105 5.3024244 -3.0697773 25.38048 6.7036653 -8.450253 -0.052918833 7.2451105 9.238408 7.0213575 -2.908959 -2.1002555 0.3027679 11.906746 10.1669035 -4.717945 -2.7894857 -7.989081 1.2924619 -9.996358 -1.1534872 2.9034216 -1.9046557 2.9700274 -7.262951 2.690228 -0.6928242 7.826702 5.657271 2.327537 5.2598357 -0.6930963 6.291948 1.8738115 2.2250803 2.1601846 0.850609 -1.0346456 -1.3608472 5.3956356 12.099574 4.0967426 -1.1437963 -2.4789543 1.4663794 -0.59682286 7.3259096 0.9320688 -1.994415 -6.5413995 -4.502731 -2.8479996 7.1641974 -2.8761775 -0.6433723 4.0734844 -4.9957924 -2.255916 -1.8335056 -1.038701 8.149568 -5.073122 -9.0288 -8.778346 2.2304306 3.5741255 3.1079326 0.37589586 3.3496013 1.3469361 1.4685335 -2.0585191 2.360558 10.864507 -0.088247895 -10.808864 -4.70031 -3.0563447 -1.9599423 -1.1606377 -0.18956345 7.5279207 0.7442202 1.6513969 -5.5080194 -1.9357951 -1.8601425 4.1046743 2.4807153 -5.4750576 5.2893257 6.0252275 7.162002 1.1445568 -14.509722 -4.8225293 2.8995256 -5.7258787 -5.379387 2.1268444 -0.69268566 2.9465404 -4.099825 7.186646 3.3810606 7.636515 -1.5278907 -0.9255107 1.9538347 2.0871117 0.8492392 13.379981 12.728914 -1.538498 -6.758487 4.6321197 5.1401405 0.8859809 -4.418744 1.8151554 -1.555293 9.14556 -8.000367 -4.44706 -3.253369 9.982016 2.7899187 4.701448 -5.385863 14.748129 -1.6642418 3.790961 -12.819972 -1.59532 -3.9358082 7.1323695 3.8564072	Beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2NH2 is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucuronosyl and beta-D-glucosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.
3017	3.5663738 8.057297 -0.76748806 -3.3721979 0.41147625 -1.2896456 -4.5129495 1.6935476 -0.38237295 3.4340804 9.392302 -8.67685 3.690011 9.540295 1.2362347 -3.200994 1.7319257 -1.1986351 -10.496605 6.2097287 -4.045133 -1.6735113 -2.0027575 -4.0140443 -6.347103 -1.1119446 -1.514996 6.7422113 -3.2297723 -4.740884 1.7818432 0.9983437 -2.2531173 6.884474 6.39032 3.0637145 0.5970268 4.2819753 0.9681016 -2.9112597 0.27562934 2.709892 -3.732556 -5.1980414 -3.7938945 -2.3241074 5.686605 -3.0575674 1.0217879 3.0568962 7.4425797 -1.7421643 1.2768923 4.3351507 3.143423 -2.8638346 0.085342914 -3.5958433 -4.4394712 -1.5670867 -1.1434898 -4.985031 2.3857787 8.24581 -0.26334143 -0.43085527 0.04848692 1.0196724 0.452564 2.0351393 -1.7878176 0.08046013 -6.958871 0.13805693 -2.0485263 2.6406648 -5.2434707 4.808421 3.9754734 4.7506185 -0.42939207 -0.3839181 0.82780457 2.4641027 -2.7498565 -0.4539874 2.1851325 0.91712075 7.986791 -4.5647697 -3.9688585 -1.3903637 1.7077338 0.624417 0.04815086 3.3984275 4.4913764 0.65392673 2.7690518 2.5888052 0.30994117 -1.5890614 -2.8613665 1.1601372 -2.3918302 0.083646335 2.8373783 -3.812259 -1.6141872 6.8349843 -4.5969615 -2.8992553 -6.479528 -2.5709982 3.0097837 0.12809321 0.7276064 2.182302 1.904315 3.081069 5.446617 -1.0340018 -5.790266 -1.453668 6.217603 -7.048687 10.765695 3.525093 0.9456545 6.3134966 6.0759234 -1.5475891 -8.398213 4.1148014 5.778394 0.6420616 1.2785186 1.8052391 6.353961 5.6835856 -3.5407553 -0.46341178 -4.846972 1.1169678 5.961334 -5.7170014 -2.3476696 5.5168815 -5.963042 2.8711696 2.3431735 -0.22887851 -10.219205 1.7294946 -0.5837215 0.050593592 1.8471006 6.0440083 4.21334 -5.4491944 -2.82791 -1.678316 -7.6432347 -1.5468206 3.4399567 -2.5804224 7.519704 5.035455 -3.4871125 0.64754343 2.6289196 2.2170215 3.2465975 0.30735186 -0.4493539 -3.188934 6.9699774 3.0227578 -1.2427093 -1.4850755 1.725585 1.9798589 0.22301465 -0.77206564 4.3915477 -0.10020386 -2.4059904 2.5441396 0.08418713 -0.10968044 4.0379825 2.8205144 -2.0607371 -3.4123526 0.7179314 -2.2623627 -1.1641738 -2.06834 -0.070681304 0.14839071 0.46713907 -2.5983198 1.9386882 4.063604 0.41527742 2.5193987 -0.118703604 -1.4329311 4.984852 4.0022693 -2.6047099 1.8984671 2.2748585 3.757996 -0.071089625 5.4277368 -0.7865379 5.510462 2.2278838 -0.35185307 -1.194008 -8.031279 -3.7059362 -0.08880314 -8.143722 0.057633445 2.4458227 -3.7632172 2.6035874 -2.3274693 3.417911 7.5513973 -0.5303485 -6.231876 0.75426257 2.3963168 2.741901 -0.4564952 1.9086907 0.10604869 1.6890174 -1.7058333 3.1516109 -1.5953524 0.2585854 -0.68618304 2.8018198 -1.1053443 -1.0415546 0.89278316 -0.057173565 1.6781999 5.728262 -2.8226113 -1.2240019 0.9454051 0.15954086 -3.7430863 0.44559252 -2.089155 0.31562284 0.32267258 -6.83646 1.0031198 0.62373614 1.8198317 -0.5085188 0.64988357 1.4927992 1.9216892 2.0328293 -1.6988302 3.5144787 0.8557185 8.612489 -3.2708576 4.9763165 -0.8911724 3.950879 -1.421654 -0.9066841 -5.4350767 -5.3647842 4.794976 4.4408073 -0.16300514 3.1660545 -2.838006 0.5247185 -2.3572912 1.5393696 1.4501061 4.6238437 -5.2267756 2.0261369 -4.8616924 -3.4856548 3.5924566 -2.4399154 2.0740552	Diazinon is a member of the class of pyrimidines that is pyrimidine carrying an isopropyl group at position 2, a methyl group at position 6 and a (diethoxyphosphorothioyl)oxy group at position 4. It has a role as an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor, a nematicide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a xenobiotic and an environmental contaminant. It is an organic thiophosphate and a member of pyrimidines. It derives from a 2-isopropyl-6-methylpyrimidin-4-ol.
86289266	9.526367 20.459576 7.353206 -9.7960205 6.762992 -24.570766 -5.9613805 16.922499 2.9711387 14.481066 20.164183 -15.098143 0.04630916 6.6130853 5.581167 -12.171169 5.2775445 0.97596186 -32.806553 11.512073 -21.91782 -18.410164 -17.512077 -19.860497 -17.77202 9.328985 4.875988 19.879042 -10.182297 -16.839573 -1.0415901 -3.6791697 1.5945742 16.837889 21.832697 9.889643 3.156313 21.666828 -0.32998046 7.010108 -13.222115 -3.6163046 -4.1515656 -8.817574 -18.852242 1.9852196 7.4001493 -0.0743016 -4.3017435 8.012038 24.3227 -0.07995777 14.792017 11.693002 18.833988 -7.8122363 2.9476612 -2.2864943 -8.739224 -12.7133045 5.2220063 -13.775334 8.6760435 16.350298 -0.6967309 -0.025116317 7.422286 1.0037429 6.6669455 -0.3888069 1.0783044 6.078259 -20.89817 8.251302 -2.9812143 2.804805 -19.14981 9.116243 7.021647 6.295011 -10.320887 -10.853854 -1.1734762 10.018818 3.0241735 -2.5686393 12.029299 8.607109 18.760353 -10.524192 -3.0866113 1.3858615 8.15094 2.2777128 -8.08642 -0.27816272 15.183743 -1.9487476 6.9809103 5.796763 11.204557 9.639305 -11.616416 -1.1907818 -5.286738 -0.896631 1.8947172 -2.404532 8.884265 23.490067 -19.536472 -3.256077 -14.730747 -3.976721 15.696571 0.17247754 -4.4591208 1.9344716 16.120203 15.537142 23.243595 -2.66621 -24.321321 -0.8232466 13.350184 -28.203316 30.015522 18.916702 -2.0986156 22.535917 15.623354 -3.1331003 -18.507114 19.31885 25.786808 0.9386942 9.811648 -0.106432386 29.354052 15.681789 -1.7734816 -5.552534 4.1993513 17.317738 28.792358 -26.714794 -5.9586744 29.06651 -23.701525 2.3232262 14.363571 1.4363966 -23.864395 2.190958 -6.4713373 5.0973687 17.580519 22.49254 26.13253 -11.068366 -16.128258 4.152782 -20.870775 -12.807049 12.373762 -11.54962 27.035948 14.987032 -19.59502 1.064782 7.934114 15.353843 9.763906 -6.1349335 0.5097844 -6.8186617 26.51688 10.634705 -2.0269117 -9.151426 1.9722621 -0.034181863 -8.411454 -2.9626093 13.308276 1.4802245 -3.9417503 -2.9982898 4.4262094 2.0600293 14.280849 16.340273 1.7026528 -2.9594457 -6.869348 5.535691 3.9626718 -2.3844764 -0.98263943 -0.7330251 -10.300524 -10.583505 11.715089 17.895067 2.57462 1.4990684 3.2863436 -3.4454818 13.471108 12.568863 0.042889923 2.9326024 2.4667468 0.4060377 -0.061762124 9.532107 -5.479481 5.710086 14.756674 -1.1633545 -3.431584 -5.344328 -11.036409 8.526264 -21.28145 -8.925348 -5.4502187 -0.9932228 -0.5577019 0.08714712 -1.5151464 13.790418 -6.5436997 -8.177269 1.8815916 1.4354032 21.078762 -5.7705297 -3.4138951 -4.8053703 6.873544 -1.1423739 -0.15944412 -8.00428 13.046766 0.88320196 3.7902827 -6.3011875 -4.648882 2.4544115 15.380402 7.1399784 5.6823173 0.61189806 -1.9516152 6.663456 7.3815103 -20.869686 -6.7580338 -6.151748 -0.045829464 -9.376228 -3.8426712 -4.8982515 8.258275 -3.3308384 6.8073177 2.1412868 12.283601 -6.9737434 -1.5743861 4.396761 14.688412 0.3746503 20.767017 8.304452 -1.1435705 -13.121588 3.2531545 2.1531165 0.43425986 -6.269096 -10.481984 0.18985564 15.579257 -6.200997 0.3820843 -8.499182 9.345056 -2.1012697 18.696749 1.8273813 15.557706 -6.3480268 5.3331537 -17.698439 -1.8405962 9.330773 6.5581603 8.799169	Trans-2-undecenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-undecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-trans-enoyl CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-2-undecenoyl-CoA.
57339203	-7.859339 7.536705 -12.189194 7.3549404 -4.694001 -1.393439 1.7154118 2.6142547 -8.09648 10.46939 -2.4083757 -14.669412 1.6660943 -0.4193698 -2.8925896 -3.520403 1.6475323 5.516555 -14.016803 0.5752632 -10.716486 -8.806076 -8.892965 -14.8686075 -8.236551 16.620255 0.49838302 13.049953 -5.039286 -12.225933 -5.2848988 -2.9107218 2.460846 12.48498 11.646699 3.013332 -12.872029 4.665685 -2.2152889 4.1224823 4.5210924 -6.4577866 -8.710093 -5.144083 -10.930497 0.83128273 -0.26566678 5.8818636 0.39080468 6.902521 3.193041 -4.793585 7.192691 11.389955 5.2628436 -1.1267371 2.7809036 -3.0580964 -4.023904 -4.512042 -2.5130098 1.2354308 5.9201584 12.301892 -5.5673556 -1.2235868 9.867141 10.546072 1.1825393 -4.6037636 3.406504 10.386992 -16.705944 -6.5994945 2.454846 -10.125487 -8.188084 10.633066 15.325129 6.030628 -1.4088151 -8.955078 -0.09024832 15.034835 4.7422237 0.80478865 11.260494 3.6375628 17.783205 -9.210863 1.9860758 3.025225 3.2870948 1.7352003 -12.167218 10.229481 1.5284476 -5.2498107 3.9127178 2.1859493 1.6363796 -8.084593 -18.054987 -3.7208538 12.310996 0.27276087 3.7447543 0.79352444 -0.9270542 24.432182 -10.54858 -3.7124112 -18.18792 -5.3768544 7.418478 -3.8037744 3.8800333 1.7667673 4.5342484 19.257782 8.292989 -0.084591515 -15.502148 -5.9266086 11.73269 -20.83848 25.346676 8.488496 2.330666 22.317682 22.391483 -15.325152 -16.629436 13.89786 23.619722 1.2868325 10.779647 2.1145737 20.965368 11.537108 -11.219 -5.752595 0.61467403 17.20485 13.106693 -10.53954 -5.114659 12.43871 -11.291817 -0.36547947 -0.45229328 -1.0549875 -26.659454 2.3620105 -2.0612311 -8.817134 25.339327 6.736963 14.344236 -12.703497 -12.492165 6.77491 -24.760944 -7.033385 7.915569 -7.1971526 16.206032 17.386059 -9.046288 -1.8961473 -4.2288766 9.117037 6.3553605 -2.0769649 -1.5179378 -11.836978 11.356727 21.489038 -11.357915 -1.8725822 2.068462 -1.9268408 -12.147472 -6.686866 12.338841 -8.410227 -4.586077 14.197316 12.38702 0.33891413 13.124968 20.278812 5.2076263 -0.2205264 -5.1743183 8.943038 8.58455 4.6439943 0.98676914 2.1741552 -3.0024812 -15.327746 11.078528 14.528342 0.6377648 -2.9969032 4.7876887 -5.341475 -4.600008 2.9356084 5.4716926 12.115658 15.651327 -8.12536 19.570826 1.7630011 -4.6405835 -0.03891489 -0.97007746 0.15687607 7.9541144 -12.35461 -7.89127 4.4110293 -24.280691 -7.997747 1.3881315 -4.4078083 -3.2166352 -1.8434973 -1.5387795 4.6892753 -2.6087954 -4.519371 2.3815722 1.6983111 8.7028 -1.3015891 3.9210773 -2.2917466 4.3995104 -7.09524 -7.1424117 -0.3723664 -2.9464896 -8.143646 8.078778 -0.3786382 -2.8282144 5.764931 20.72134 3.1347528 -4.177777 15.103278 -7.1607566 2.99853 13.230465 -17.312466 -3.2530107 -5.718289 -1.6509244 -13.5114765 -11.855428 0.5165361 -6.6655793 4.4456053 8.181592 -0.31531286 14.923307 1.193283 -5.892119 -2.027858 1.3008732 7.7648673 9.155129 -2.8660712 -1.7701546 -2.4608884 -0.10377817 -14.257624 -21.13007 -6.019146 -10.140555 -1.4654223 16.847319 -10.611275 -4.6977873 3.3870254 17.891123 5.5565805 3.9759653 -9.07753 14.807747 -2.9946187 2.1419582 -11.085645 12.658865 0.38835317 10.73393 4.323879	Ferricrocin is a member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide cyclo(glycyl-L-serylglycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl). It has a role as a metabolite.
16725794	1.7894698 5.5977106 -3.0204358 -2.8239648 -0.59674674 -3.3170533 -5.7554607 0.537027 0.90972894 1.6167479 4.597083 -4.868788 -0.10406171 5.3638515 0.3665917 -0.90175366 3.9134707 -0.63236797 -8.613053 3.479126 -2.513477 -2.1524198 -1.9244276 -2.6044264 -3.5686963 -1.7721946 -1.4637527 5.7176905 0.71483946 -2.7626967 1.0844109 0.9424668 2.5307212 6.0996485 4.2183285 1.9303026 -0.5700414 2.0862648 3.3118892 -2.080332 -2.105199 1.4854791 0.5911729 -3.1003656 -1.9845804 -2.3449025 2.675069 -2.3770466 0.11476399 2.7139008 3.401404 -0.62467706 2.364034 3.5432038 1.316251 2.3213692 -1.1200305 -2.0043375 -3.3448095 -2.0280395 0.08748107 -0.87874717 0.41232893 3.8168721 -2.7298665 -0.2649779 1.4349893 2.6155334 0.12741607 3.2817116 -0.1911986 1.8716697 -3.5753913 -1.576915 -0.84181184 -0.34924856 -2.8452737 5.722285 4.6258097 5.259928 -1.8056797 -4.046187 -0.10019308 2.8371377 0.44896704 -1.8487498 -0.84962296 -0.044127494 5.281461 -3.3659925 -1.3119187 -2.482127 -0.2940566 1.1992558 -0.903174 1.7835855 -0.54921013 -0.5884712 -1.4137489 -0.2780407 1.8507106 -3.8953269 -5.4029865 -1.3831302 2.600104 0.6536616 0.36192092 -2.495135 -1.3526067 2.8723123 -2.4783325 -1.5886142 -1.5874395 -1.8723173 5.3247766 -2.515059 1.9540275 1.5331603 3.0472808 2.8856585 2.467434 -2.4622605 -4.9222465 -1.109871 4.228015 -3.1473742 7.7118373 1.235617 -1.4863604 3.0285351 2.7064037 0.27937955 -7.441827 4.4538035 6.873109 1.818804 1.189205 0.6489264 5.1350727 4.731769 -0.7022513 -2.4822786 -2.090302 2.2583199 2.9082193 -3.0706916 -4.1558733 5.8080487 -5.909139 0.38972628 3.0535147 0.5542716 -6.447512 1.0787203 -0.21458194 0.1172958 5.1479363 1.8120273 1.1428639 -4.165113 -2.377156 -1.805546 -4.7327924 -1.7873151 0.22519593 -5.897993 9.333123 3.3935256 -1.9696739 -0.4768554 -0.90059865 -1.0503505 4.8716106 -1.642995 1.5728409 -1.7226754 1.4157093 0.2533654 0.6693128 0.8954017 1.3681518 -0.55830747 -0.5573245 -1.8688273 4.3111005 -0.49554357 -3.2164757 1.5473484 1.2296529 -0.019486357 6.1478024 0.91571224 0.35205853 -2.0192897 -2.4998164 -0.5989563 0.9721162 -3.3192105 0.6836898 -0.88005143 2.0390217 -2.5977347 2.4760518 3.4714432 1.3181506 2.5342526 0.47159967 -0.54587734 4.243837 2.7524107 -2.255221 4.2425284 2.0835474 2.6404858 3.3624659 3.0240664 -0.2486121 1.0512497 -1.0142273 1.0398761 3.4058735 -7.94593 -3.0009248 1.3014619 -3.416151 -1.6565638 2.1976848 -5.80675 1.1298984 -1.7837571 0.7444544 3.4326878 0.6961055 -1.5758078 -0.27031782 3.126188 2.0512846 0.28894505 1.3706213 0.8242375 0.29731163 -4.84996 -2.2519479 1.8962634 -2.729908 -1.6926522 2.685383 1.547245 -1.2673341 -1.0633993 1.9299332 0.73249197 2.6446862 0.16312951 -1.0172209 2.8951678 2.2054002 -4.04522 1.6776246 -3.4714253 -1.7145822 -1.2899504 -3.2760563 2.7577486 -3.189069 -0.8040627 -1.7073107 1.3769201 1.4898897 1.864242 -0.25344324 -0.09834111 2.22302 3.9086776 6.49102 -4.377797 2.0446877 -0.33163592 -1.9554396 -1.307073 -4.421571 -3.730625 -0.86630225 2.6787825 0.46037033 -2.6709108 0.6991056 -1.7617393 0.9026665 -3.9465504 1.4414163 -0.52357656 4.37583 -3.077214 1.1824442 -4.4731026 1.4084475 1.4053655 -2.0486805 2.5343807	Aminocyclopyrachlor-methyl is a pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor. It has a role as a herbicide and a synthetic auxin. It is a pyrimidinecarboxylate ester, a primary amino compound, an organochlorine pesticide and a methyl ester. It derives from an aminocyclopyrachlor.
6431015	4.208063 2.648106 -1.2191064 -2.2235856 -2.856775 -0.3377327 -3.4620547 -0.73593956 1.7236398 4.4397383 4.470394 -2.9876623 -1.5791124 9.080093 2.5438533 0.5400392 8.925264 -1.5842283 -5.162236 3.2505515 -1.714891 -8.069009 -5.10436 0.8769893 -4.7429156 1.4481277 -0.28611296 8.70255 0.3966852 -4.339449 1.8639578 1.1059769 -1.6438282 4.0279512 6.871118 -0.6720519 -0.3636901 3.1518745 -3.9977858 -1.3706772 -3.533775 3.2456963 9.505664 -1.8605254 -1.1165366 -2.112943 1.1627059 -0.8305818 -0.61777806 2.6684122 4.899213 -4.3442063 3.3542147 -0.31870133 1.7548891 5.3749514 -0.24615453 4.2827296 -1.1571037 -0.16422406 5.267979 -3.9474847 -2.3496516 8.125817 -2.7536738 -2.356924 1.1100434 2.7164173 1.2965424 -2.146901 -3.7805572 0.9933389 -5.431578 -1.6149222 2.292704 -2.4502118 -0.44400454 6.0191326 2.9231503 3.4738848 -2.4920998 -0.1636981 0.94757175 5.059019 1.5240341 -3.3658698 2.4793131 -4.7607255 6.5979886 -2.3785598 1.7016171 -0.172524 -1.7252923 1.3045471 -1.2769244 3.2572944 0.57928735 2.7825675 -3.6711223 -2.126196 1.479796 -6.947079 -3.8567548 1.0011343 4.373104 3.535783 -3.559083 -6.1340375 -2.2162023 5.062488 -4.9084363 3.400455 1.6439846 -0.13984746 4.084381 -3.852856 0.55224574 -1.3577034 4.034009 4.7227583 1.6093675 1.9413767 -1.0221908 -0.60596085 5.8275194 -7.603062 5.677413 0.8718908 -1.9658484 5.245465 1.8891957 1.0149646 -6.4263606 1.768575 6.102019 2.7054086 1.9231654 1.5743793 5.3297524 5.7256246 -3.0058117 0.05695501 -0.7783423 1.8886659 1.0669205 -4.288123 -3.8102877 3.3930075 -3.9436913 -0.22197106 -3.4628286 -1.084776 -4.7310205 2.376277 3.290765 -1.9203806 2.670371 3.2399824 3.717732 -3.6033351 -2.8189008 1.2060189 -2.586195 -1.7165182 -6.3822026 0.26427397 4.8892665 1.774145 -4.0881886 -2.873069 0.96845347 3.7606392 0.11452392 0.7625554 -2.2782457 -2.4717078 -1.9696808 3.8031685 -0.25371996 1.2814146 -1.8038162 3.4681053 -3.308494 -0.6246301 2.134357 -0.5710485 -4.8505487 2.063474 1.7965585 1.1849966 4.118002 2.9758198 1.7564219 -3.7169776 2.7150788 -0.69983226 2.5866024 -1.484329 1.4162962 2.8616345 2.314274 0.48784456 2.5240443 5.3731146 1.2702726 2.42577 3.1625261 -0.81987065 2.2831588 3.9966364 0.8095153 0.40589392 -3.2996213 -3.9214978 1.1342905 1.5744298 0.247588 -0.6318031 -0.47685915 0.6073836 3.318952 -3.5087376 -2.2753732 -0.6477175 0.3538132 -5.2129297 -1.4062304 0.9976633 1.0369604 3.5739007 -0.7681905 0.9401889 3.047079 -3.5418859 1.5418465 1.6021715 1.4627806 0.033802383 -0.6757423 -5.8605623 -2.777478 0.47701243 -2.8649755 1.1765254 -4.019376 -1.5839351 -0.4752904 3.396384 -2.317215 -4.1164775 0.22780673 1.2223225 -0.9450288 1.0198905 0.5693407 5.5252337 3.5435278 -2.0066946 1.2686633 -0.5136652 -5.6004763 1.2628971 -4.5152144 -0.9687448 -2.9446042 -2.637286 1.4953334 -0.592599 2.293278 -1.4860985 0.085626304 -1.2077322 -2.3193629 4.7534714 2.6765265 -2.997555 -1.3044538 1.7879603 -1.0071427 -3.1496305 -6.9737854 -1.5082581 -0.18218887 1.279889 -0.71400887 -3.8072517 -6.6177716 0.08075294 4.7974567 2.2573104 2.0595484 -1.1181638 8.215447 2.4418616 -3.056176 -8.078557 1.7952106 -1.7710031 -0.36708662 4.6065516	Cedr-8-ene is a sesquiterpene that is cedrane which has a double bond between positions 8 and 9. It has a role as a metabolite. It is a sesquiterpene, a bridged compound and a polycyclic olefin. It derives from a hydride of a cedrane.
68486	-2.735318 1.3823384 -1.5688189 -2.3617175 -1.8244866 -4.5993404 -5.221341 2.0847993 -1.2301172 3.040233 6.4071774 -6.718898 1.6811013 9.295513 5.3523874 -2.7552068 3.537602 -0.22619341 -10.08551 1.5651364 -1.7054957 -3.693525 0.15925974 -5.372118 -0.12737241 -1.7948527 -1.0100061 8.706535 -2.3271554 -2.7556396 0.29854265 -1.5324607 3.4702163 1.9608047 1.6875765 3.758594 0.9762326 2.2966583 1.1234971 -1.6116982 1.3846385 1.5983437 -0.23395655 -6.6801744 0.40280896 -2.787392 5.558074 -2.9378674 1.1676699 4.8297033 5.584923 -2.0873318 3.978725 4.722457 0.579159 0.1425651 -4.0931525 -4.5833564 -3.212932 -1.9330307 -1.3363253 -1.7906542 -1.4840873 3.218839 -1.9197648 0.13464102 1.5415099 -0.032669447 1.7528937 2.517786 2.4974983 0.17657179 -2.3406928 1.4576507 -1.9108559 -0.97192395 -6.0669484 7.211424 5.670034 3.214024 -0.82831466 -2.6322746 0.10835928 0.2001335 1.3786299 -0.60882574 -0.6526407 -2.8047557 6.6921673 -2.0163548 -1.8301098 -3.3636003 1.9061645 -0.09610672 1.7627943 0.61693186 2.1688256 0.6184251 -1.7235366 -1.0463303 -1.5918655 -5.005424 -5.2407947 -2.4544504 1.3694632 2.5721073 0.7729884 -4.5938883 3.2630777 0.621112 -3.181969 -1.0297554 -4.5549994 -1.2503588 3.8609877 -2.9641469 0.8890829 0.799069 2.398974 6.183653 3.859284 0.32582054 0.47980914 -0.704158 4.8691516 -7.4894276 4.562508 5.230579 -2.6751034 3.2581017 3.6195474 1.1960417 -7.288222 2.5707707 7.727288 3.071625 -1.5945135 -0.9392626 4.9579453 7.5317006 -3.948539 -1.8506253 -2.2747893 4.826687 7.323328 -8.386208 -0.74557686 0.21648018 -6.92644 0.6821261 3.6938279 -2.3727024 -11.608712 3.4645922 -0.70808583 0.84429723 3.8355978 2.0676744 3.4391663 -6.422877 -4.341795 0.2529969 -1.8446249 -4.5406017 6.7503953 -2.1354966 5.015099 5.6449385 -3.664337 -1.8747326 2.02287 3.9615757 3.691885 -0.23935792 0.75564283 -2.068573 5.576692 3.1888404 -3.888093 0.028891042 3.9482608 -0.6281984 -6.126341 -2.2270489 3.977637 -0.07243326 -5.9171233 2.4218783 -0.07913151 0.542164 3.2419345 0.18829978 1.2450726 -0.4250158 -2.6071227 -0.82785696 3.353548 -1.2950697 -0.8701568 0.1531091 1.4518135 -4.734182 1.908421 3.1472259 -0.7296031 0.36023203 -0.17015447 -3.088576 3.697559 1.7002368 -3.2002163 4.2999988 0.85705036 -1.7287098 3.5040042 1.6388508 0.5374735 3.4467938 -0.016313344 -2.0590863 2.087486 -3.405124 -5.9892163 -0.92439264 -5.7357025 1.0977134 4.445937 -1.1490703 1.3972155 -2.8377562 2.6724386 7.1976523 0.85858357 -3.4952383 -1.4788408 -0.06288447 -1.2122685 0.21294498 -1.147702 -2.8596656 0.78793514 -2.8457544 -2.9709349 -1.5834062 -0.23493902 0.093585074 3.1232758 0.3492089 -4.246476 2.1992345 0.55232614 3.6793437 4.196541 -0.4818364 -2.9003987 -1.5232837 2.1620944 -3.2814507 0.17898135 -5.7080975 -1.3419794 -5.110976 -4.074592 4.1172967 -5.108349 1.6338198 -1.5333073 1.7622839 0.64507467 3.4390898 1.3827281 -3.4812124 1.0325525 7.4578905 6.9868073 -1.3673306 2.5054603 4.7705665 2.3596342 -0.58784413 -9.0109415 -1.641229 -5.7585206 5.0001445 4.203179 -2.7146494 2.5708387 -0.14646623 6.8847427 1.9306487 2.5085099 1.7766261 6.1413836 -1.7596238 1.4936024 -3.3722343 0.25827867 0.10561242 1.19706 3.8761616	Suberosin is a member of the class of coumarins in which the coumarin ring is substituted at positions 6 and 7 by a 3-methylbut-2-en-1-yl group and a methoxy group, respectively. A natural product found in Citropsis articulata. It has a role as a plant metabolite and an anticoagulant. It is a member of coumarins and an aromatic ether. It derives from a 7-demethylsuberosin.
134692038	0.1375641 7.814491 -3.56921 -1.6945615 -9.57325 -9.976079 -5.0196505 -2.3725052 0.9466028 5.224669 6.639249 -4.4175863 0.25792968 8.273241 0.98168105 -2.6643176 9.76899 0.23882775 -17.710625 6.0445976 -4.8223267 -14.346602 -6.274946 -4.343332 -8.299084 1.6578826 2.6564353 14.393814 -2.8556914 -7.0979676 0.3083885 -3.0730925 1.0312703 8.636669 14.519934 4.4059334 -1.7028844 3.2724402 -3.3516238 1.8653964 -1.8250865 5.4888754 3.467891 -6.3568635 -3.4505768 -4.592909 -0.19967754 -0.41916814 -1.3143343 4.734254 9.41216 -2.3671796 5.53417 3.8602204 2.6162658 6.21778 -4.010609 4.081282 -2.3228385 -1.9985595 3.9322557 -3.7567396 -1.435893 12.189635 -5.914221 0.27895638 8.536269 10.266711 4.0342107 -5.857841 1.4316803 6.198898 -11.982407 -2.6919067 2.2495549 -6.0822496 -9.586372 11.359725 6.83568 8.828093 -6.417666 -3.4366992 -0.08497291 8.530353 4.0553355 -6.3875284 -0.59323835 -3.8804493 11.920105 -6.1470237 -0.32311076 -1.1909556 0.23270473 3.6585581 -6.207127 5.771035 2.2507963 0.8591092 -2.7232857 -2.750461 6.2960553 -10.637203 -9.900724 -2.2383423 8.101474 4.2515674 -3.4618952 -3.6419542 -2.613762 6.066577 -5.5226455 -0.3630192 -4.7618847 -5.245639 10.089703 -6.118605 -3.509693 2.5520997 7.2027626 9.553914 4.4094124 0.055444732 -3.5909421 -2.954228 9.214495 -16.19565 16.229975 8.212626 -6.5772934 8.591803 3.9093132 0.8205291 -14.237866 8.09113 18.139967 1.2188635 4.3458347 2.3961854 13.799322 13.161296 -1.1317236 -3.973032 -2.2338705 8.562505 8.152617 -12.098188 -7.7228317 8.82583 -6.74333 -4.762256 -2.8100405 0.11313926 -15.101643 5.0552187 4.1619277 -4.3173304 9.553019 5.6415234 7.877837 -8.978605 -9.766103 4.949338 -4.787299 -5.217923 1.0001051 -2.3971741 15.725519 9.159288 -9.670473 -4.710564 -0.25905672 10.730499 3.1996608 0.0009833723 -5.1337485 -3.2934403 7.456279 9.823342 -1.604518 1.203699 -2.0803535 -2.2108414 -13.381108 -0.9300931 3.6456187 -1.8351185 -8.328156 3.757358 4.1269097 0.5306865 7.34986 7.6596184 5.928037 -1.4733472 3.2165852 2.0922046 12.614306 -2.0916774 2.6844523 2.9107945 0.75279826 -0.8140372 3.2289467 12.292195 0.86182284 1.5298852 5.4531646 -5.5546007 5.0331764 1.3902441 2.6371634 1.5871675 0.6234141 -6.5719657 6.2353683 1.2434194 1.213599 -2.8440702 0.34039676 0.57742345 2.2643588 -3.2701237 -5.63837 4.3568206 -8.381697 -2.5375419 -2.279435 1.7940841 -1.2000805 3.3072345 1.4913723 4.5371213 3.8107378 -2.827387 0.5283542 -3.736924 2.564635 -1.1811643 -7.718234 -10.505807 -2.7468157 -3.2158146 -8.042308 0.17590268 1.4187586 -2.975204 0.7112394 0.7422781 -5.3497467 -4.3603735 8.878372 3.18006 -4.7859235 5.366346 0.04518062 2.5794768 8.028628 -5.665116 0.06244412 0.100164145 -6.765752 -4.8929815 -5.7674828 0.86895585 -6.1261897 0.010506049 6.342262 0.6865989 5.3344955 -1.6922762 1.8620328 -4.228583 -0.6151109 7.202284 5.4757633 4.81724 1.3386295 3.9863877 -1.2377024 -0.7432824 -14.759802 2.2269263 -1.3440017 6.348754 3.4646075 -4.8977213 -10.231567 -0.0036296751 11.30593 5.8004084 5.123826 -5.0384088 14.134889 -2.537015 -3.5504305 -13.480116 2.3250146 -4.2937346 3.6330175 6.316373	Nocamycin E is an organic heterotricyclic compound and tetramic acid derivative isolated from a mutant strain of Saccharothrix syringae. Nocamycin E exhibits considerably lower antibacterial activity than the corresponding methyl ester, nocamycin I. It has a role as a bacterial metabolite. It is a gamma-lactam, an enol, a monocarboxylic acid, an olefinic compound, an organic heterotricyclic compound, a spiroketal and a member of tetramic acids. It is a conjugate acid of a nocamycin E(2-).
8174	1.180813 1.705413 1.5965216 -3.2049034 1.3508832 -1.2318546 -1.3696489 2.308107 -3.1049573 2.1691182 2.7922368 -4.481217 0.02121532 -1.0444889 -0.85391384 -2.0713212 -0.81364495 1.9359577 -4.0522957 -0.3850606 -2.7650948 -1.8348826 0.13692325 -6.156983 -0.8323793 3.3987644 -0.018618487 3.6275682 -2.6410446 -2.7252238 0.81675935 -2.3231432 -0.7279762 2.598913 3.4070954 2.5376105 -2.826557 6.737821 -1.2313757 3.1094794 -1.4363661 -4.564008 0.10944876 -0.85497624 -4.225009 0.33579093 -0.94040716 1.7278053 0.6133646 3.5935476 2.477852 1.6027088 2.4877028 2.331314 1.3525348 -3.4538565 1.2379475 -0.8787798 0.29125863 -1.7498085 -1.3678647 -4.9645276 0.9932814 5.8807855 3.3708508 -0.04235398 -0.7808659 -1.1641176 0.8449157 -1.1176841 -0.47486895 -1.629105 -1.923796 2.6500978 -0.825552 -0.044705197 0.29207546 3.558951 0.26818547 -0.3235455 -2.7448618 -0.69861966 0.11739959 3.0754232 0.9818261 0.25533885 1.88077 1.0446297 5.8922024 -2.7417128 1.260126 3.1645505 2.536581 -1.1046702 0.6511884 -0.47105137 0.5142715 0.34863943 2.8428965 3.678009 2.3282056 2.4653437 -2.4895132 0.24261254 -3.9583032 3.010425 1.4644067 1.7304558 1.6605392 4.1329536 -2.476065 2.7347324 -3.3892732 -1.582532 0.9866346 -0.88662744 -0.65353745 2.0619988 2.6116111 4.5749784 5.459724 2.3085852 -3.7320871 -0.18406738 1.3219317 -6.1550736 3.1479118 4.2870007 0.59641504 2.825847 5.2225313 -3.409818 -2.3359318 2.2896466 3.2377317 -0.5060122 2.5640936 1.46797 6.5293765 0.20519803 -4.0476794 1.0809358 0.070512205 2.0249968 5.1234984 -6.441634 -3.0468483 5.283658 -3.7200575 1.5719361 1.8204916 -0.1077926 -2.9984953 1.6726849 -2.7914603 1.890317 3.022975 4.8290052 7.0455647 -0.19344947 -4.5556474 0.5959357 -3.191027 -3.5038981 3.8126602 0.922875 3.0991232 4.320745 -2.1459084 3.6721034 2.4448333 4.561223 -0.57647467 0.46464902 -1.5832245 -0.18582506 6.170949 2.8150415 -5.8163905 -6.2411194 -0.108901784 0.5554301 -2.260998 0.75735533 3.2883391 1.776813 -0.24710965 0.26963425 2.2300053 3.6491623 0.8375907 5.932719 -1.711988 0.79094654 -0.105181426 1.1700901 0.33177882 3.098902 2.4621642 1.0991659 -2.7180283 -0.8008444 1.8108925 2.4937825 0.7692546 -3.4753697 0.012114443 -0.087490276 -0.3955329 0.623789 -2.148833 -0.44002804 2.4576132 -4.5648756 -0.06837556 -0.5806479 -3.504719 -0.5958035 3.6852834 -2.2620227 -1.9832467 2.4424546 -2.3721392 2.7114942 -8.145816 0.70364314 -2.4954116 0.1472022 -2.5716605 2.6666527 -0.1344436 0.58283496 -2.296339 -1.765111 -0.081208795 0.23127267 5.0559607 0.4803734 -2.0476277 0.8607793 -0.6023767 -1.8340622 1.8782909 -0.942873 2.0389361 2.007672 1.7216077 -1.2225261 -2.0395584 3.2300353 2.86306 -0.6390782 -0.47858697 1.0353057 1.3439833 -1.974637 2.5295155 -3.6126225 -3.8267703 -2.2533514 0.4439875 -2.6655915 -0.8527055 -2.0957103 3.053435 0.050587192 1.0582825 -3.3627696 3.9189737 -0.9406682 -2.2081158 -2.218932 0.6126857 0.9181603 0.75743324 5.135523 -1.680736 -2.0852048 3.7258525 -1.934198 -2.561747 -0.88314253 -1.4562465 -1.3614795 4.555346 1.2366786 0.8525672 -0.48919404 3.1856005 3.1849418 3.5040104 1.4096861 3.0945067 -0.20676506 1.8444049 -4.2366867 2.3434975 -0.12828024 1.9855167 2.855689	Decan-1-ol is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. It has a role as a metabolite and a protic solvent. It is a primary alcohol and a fatty alcohol.
86289619	4.8390417 11.471155 3.3920658 -11.819355 5.9793653 -11.993135 -5.0573454 11.846876 -8.189066 5.8748965 10.681402 -15.859412 0.17865694 -4.2728662 -3.7044075 -6.419693 -2.939192 7.5688376 -19.335102 1.5348486 -13.190665 -9.823984 -2.799641 -22.365936 -6.022785 13.892672 1.0288513 13.67454 -10.573613 -11.925312 2.460616 -8.23661 -1.595812 11.959856 12.98543 10.185627 -8.80293 24.441286 -5.64819 11.286324 -5.9319134 -14.180678 -2.7494893 -5.24675 -18.896595 0.04113192 -3.5169387 6.732646 -1.0569334 12.106324 13.245821 5.6532416 10.074873 9.920174 10.306097 -12.314827 5.095813 -1.5054884 -1.4522941 -8.214065 -3.2505949 -18.719128 8.448406 22.632046 8.514418 1.2362552 0.5772296 -3.149916 4.585933 -0.6317862 -0.45785132 -0.29588434 -11.228383 10.66717 -4.890669 1.7774168 -4.4505315 10.203426 2.3517046 4.367806 -13.193312 -4.976967 0.45910484 11.90111 3.4929156 -2.9212012 9.357939 7.3697248 23.173923 -8.919772 2.6392906 9.39281 8.297205 -1.526379 0.419544 0.5240933 4.4050126 -1.4066063 9.697527 14.028719 11.372652 10.885441 -9.467455 -2.570159 -12.9480505 5.047408 2.791679 3.8501453 5.807373 17.374413 -10.625866 6.135199 -14.765508 -2.0337362 5.8565736 -3.164022 -3.756107 6.1983337 11.02482 16.228659 19.530376 8.008701 -18.207983 -0.09298349 6.981741 -24.18823 15.703356 20.446062 1.5558631 12.417815 20.615124 -8.884197 -8.835264 11.109383 14.8355255 -5.3960195 7.499356 4.62843 26.123688 -0.25297853 -10.656566 0.78948677 0.9235942 10.454996 21.63107 -26.431383 -8.321941 22.273039 -16.574652 3.7954664 8.287516 1.1734654 -13.495578 5.520654 -9.626464 7.75495 13.756315 20.287285 26.086788 -2.8098114 -17.83064 2.197937 -14.370652 -12.972245 13.852778 0.69655216 15.0837 13.748498 -9.295553 12.0422735 8.098495 17.657497 -0.17479895 -1.2669076 -5.6400948 -3.0085313 27.525145 12.246056 -20.859184 -24.98258 1.1913573 1.9368004 -9.08719 2.8738158 14.65262 8.641729 -0.5213971 -0.2291674 10.255247 14.977507 6.391683 22.497547 -4.5738015 -2.7748702 -1.6782963 3.80755 1.1015556 11.591292 6.3868256 1.0108039 -13.50157 -2.895322 8.3120985 8.100561 5.0307155 -11.200072 -0.1576306 1.5869362 0.90599525 3.1758432 -4.696194 -2.9616792 7.294475 -13.261041 -1.3420976 2.3557472 -13.13318 -0.97785854 16.104473 -5.86063 -6.8085585 7.9306164 -7.7904387 8.801257 -30.65773 0.7553773 -10.379042 0.88687074 -11.748269 13.121261 -0.99540764 4.7526135 -11.632064 -6.7145557 2.087067 0.009280026 20.066982 1.1533688 -7.9280777 1.6312163 0.17909655 -4.3992877 6.824808 -5.090729 10.691807 4.737008 3.223279 -6.053982 -5.621835 12.509845 11.13492 -0.48709565 -0.11542101 5.13631 1.7940416 -4.5862417 9.326828 -15.843028 -11.085465 -5.823306 4.398876 -9.978736 -1.6338282 -8.069994 12.649506 -1.2641721 2.8308175 -9.586818 14.196028 -7.384372 -7.821186 -4.944135 2.771138 -0.26249748 6.749019 20.071579 -8.105474 -11.6274395 11.233508 -4.5294056 -5.704829 -4.3642154 -5.754795 -3.491692 18.274965 3.2514188 2.6067412 -0.642902 11.959369 7.5038137 15.526396 2.002263 12.793579 -4.1220555 6.0575576 -15.000197 5.1574216 1.465691 8.127139 10.686995	N-hexadecanoylphytosphingosine-1-phosphoethanolamine is an N-acylphytosphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid and a phytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion.
71306329	1.1527362 8.415203 -4.0722747 -1.2808063 -4.9138694 -8.964855 -5.534417 1.3811134 2.994116 7.2085876 3.0530014 -5.610154 -2.3392873 10.498339 1.6109542 -1.088089 8.353416 -1.9036008 -14.485967 4.7479396 -4.59149 -11.248604 -6.1640964 -0.44105506 -5.6784787 -1.4836028 1.017353 10.262337 0.3382858 -5.854517 1.6421041 -4.7935967 -2.0752904 6.7842593 10.832393 0.5783787 -1.1403193 5.7184076 -2.998077 -0.99137175 -3.0752366 3.7679076 5.291601 -4.843943 -4.664994 -7.0968847 0.97336495 0.23204385 0.7211532 7.902179 8.370997 -2.8005657 7.26164 1.1683525 4.361633 2.7419143 -2.4665291 1.3668817 -2.46667 -1.0036017 5.141669 -5.101052 -1.999139 10.085464 -4.0406594 0.5793947 6.2230654 7.4472814 1.6617184 -2.4338162 -2.1023273 3.733322 -7.7043877 0.80614305 2.5225973 -2.7658904 -7.209132 9.221734 4.2035594 8.025835 -4.921186 -1.2773763 1.0273526 7.1196504 1.6192698 -5.9245086 4.2055964 -3.455372 10.482472 -5.1873884 -0.63890696 1.0701301 -1.1369431 1.4273635 -4.365699 2.7726514 2.7452874 2.6247878 -2.3279781 -3.9262416 1.8516467 -6.1601152 -8.764351 -1.0083168 6.309936 2.413713 -1.8142298 -4.6921005 -2.5449684 3.212069 -5.513737 -1.3059525 -0.46717632 -1.4705505 6.3621826 -3.4775422 -0.039749235 0.4306932 6.2751794 5.1344013 2.9631486 0.41870803 -4.824224 -2.1195338 5.1179557 -10.782841 10.929856 4.0299754 -4.1247516 6.4246945 5.7249928 1.4985158 -9.153625 4.622346 12.074516 1.727411 2.7061222 2.6766415 6.871277 9.088114 -2.1630888 -3.1480627 -3.2721133 3.3324878 7.9956303 -4.5376935 -4.4645386 5.494764 -8.521046 -1.631304 2.3770175 -2.0079648 -13.21559 3.939915 1.4834259 -2.2402902 7.6645474 4.974039 5.534967 -5.8626475 -7.234979 3.1227221 -3.7226636 -4.5485263 -1.00515 -1.6942215 13.384514 5.944319 -9.658356 -3.7160392 0.09220672 8.1358595 3.0461152 1.1060138 -1.7902513 -3.068021 3.6768727 6.7826686 -1.4060867 1.5304753 -0.6292318 1.645498 -7.371888 -2.1584966 2.82412 -3.209474 -7.8264403 2.786016 4.0867414 2.2877066 6.624675 5.6330667 0.6236105 -0.7874025 0.6925163 0.010702193 7.366141 1.3174989 1.7695951 4.7507343 -0.2329811 -5.2905574 2.4019876 8.698791 2.0433173 1.9546561 3.7105079 -3.6998403 5.530992 4.285007 2.5971813 0.7890052 -1.6425104 -5.8770814 -0.9306209 2.0326898 -0.5833036 -0.7136837 1.9005978 -2.5065613 0.3388052 -4.5096407 -2.2210891 3.0313878 -6.374567 -4.34106 -3.4054368 -0.20445612 0.18376708 2.1881495 4.8735933 3.4543629 3.950689 -2.3820815 0.69498897 1.4467095 5.7922196 -1.2197144 -4.1698546 -7.439845 -4.4440346 -2.0311346 -4.4296365 -0.045874618 0.6415559 -2.8820624 -0.27903175 -0.16006353 -4.7848577 -6.8177047 5.9638996 4.1527658 -4.1977196 2.9092658 2.5926957 3.7625759 5.2575245 -4.8372445 -0.5407041 1.6480656 -4.102199 -1.8129164 -3.5299904 -1.7642765 -5.0039945 -0.9410956 2.5285728 -1.7903265 3.1591856 0.52839315 0.611925 -3.29979 -1.6903785 4.9108825 6.369629 -0.11065788 1.8292236 2.1497114 1.0124346 -3.4312632 -11.078388 -2.8282595 -2.0855477 6.0215983 3.451863 -4.7763557 -7.2830553 -1.4174857 6.735019 2.7865562 1.2853702 -2.0005624 12.950058 -1.1083534 -1.7228777 -11.671477 3.9411666 -3.8540707 -0.37616292 7.224935	Neurolenin C is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.
5280453	9.569007 8.253533 -1.7806616 -1.8847558 -6.990949 -4.890813 -5.62001 1.8447752 -2.546345 12.822973 7.1956134 -7.286223 0.44515976 14.757021 1.8875964 0.011351839 15.331085 -1.123112 -9.641132 4.843067 -8.795926 -6.617073 -7.522931 -7.5829263 -10.378641 2.030675 4.191924 19.55311 -1.9462597 -4.0452456 0.49422115 2.2472892 -1.3601984 8.353462 14.623312 -0.30034494 0.81035215 2.8109553 -5.724153 1.345718 -4.2348595 -2.4206166 11.448272 -1.4266185 -4.49773 -3.336527 3.9559326 -1.6535594 -1.6465048 4.534823 7.66614 -1.7779292 6.452051 0.80923605 2.3608425 6.8332863 -0.220381 4.4803743 0.67531884 -1.7686836 6.376093 -8.61938 -3.6194923 12.682495 -0.1914499 -1.4089541 2.934601 3.7493017 3.0263188 -5.862577 -1.0668536 3.143653 -7.032405 0.20580423 4.240916 -4.0271907 -5.1108236 13.625671 6.546505 3.1015875 -4.008668 -0.69021344 0.5214718 10.4812355 3.236708 -6.1079607 3.9817271 -5.143181 16.654928 -7.502292 3.96055 -1.86824 -1.3461959 2.0684006 -4.215786 4.525133 -0.40118197 2.020241 -3.0073645 1.3192478 3.90838 -6.739321 -8.508151 1.5042049 4.506416 5.9279923 -8.197463 -0.053196073 -1.030569 9.0440645 -9.392606 2.616048 -0.6032764 -4.7881155 3.306348 -6.87025 -4.225325 -1.0720074 8.956671 10.912022 4.4210196 2.929272 -2.852802 -2.4032135 5.150139 -12.4331665 10.832355 5.4773655 -4.5986032 10.216112 5.512389 -1.8471936 -11.64965 1.6572523 10.502054 0.5049688 4.9679704 5.0071993 9.380235 7.437589 -8.556392 -0.16074142 4.0900426 8.437483 5.714659 -7.18135 -8.7752075 8.711944 -7.215327 0.25411788 -3.1324031 -5.20643 -10.756109 7.089163 3.8977418 -4.6647835 2.8812733 6.95177 8.600071 -4.3695397 -5.771734 4.944216 -6.5873275 -6.3202167 -9.677296 0.19162087 10.527006 5.5161653 -3.016896 -2.6779666 -1.80403 7.7054243 0.25065607 1.6768851 -1.6212821 -3.5857217 2.0069296 9.09346 -3.3394735 4.0497837 1.6495955 3.1962347 -6.6163754 -1.3052189 4.6972837 -1.4203815 -3.2902627 -1.341819 3.1162982 3.6874492 7.560314 8.549111 5.6707554 -5.786984 2.1779218 6.7309623 6.3677864 -1.9828571 4.202783 6.9376764 4.852672 -1.0613147 6.39854 6.115898 2.13497 2.6397383 1.4997448 -5.7520757 3.7488322 2.535496 3.2611969 0.40762547 -3.0918028 -5.124295 2.166765 2.9787369 1.0429178 -5.549956 2.0329251 0.49767599 4.9361897 -4.2852354 -3.11231 1.378826 -6.0022125 -7.6785827 -6.1284432 -0.9730237 -0.34529042 5.9101734 1.6922413 -0.17482331 7.394673 -0.24714765 2.0882933 1.5774648 5.1010723 -0.44347733 -0.9806508 -11.001801 -6.619421 -4.631682 -4.329632 -0.8705815 -4.1400423 4.626142 0.27521095 2.3201318 -3.9585836 -2.9072745 5.001922 6.299589 0.0029277802 4.9096837 0.52432513 5.5942698 6.62163 -6.8070354 -2.96499 0.7927023 -6.066191 2.3130395 -6.2066383 -2.5238447 -7.5891175 -1.9541973 5.653968 -2.1675456 6.856148 1.7028111 -3.372017 -3.3435974 -2.5581496 8.395363 4.9471693 -0.24941388 -2.9583235 1.5831628 -0.69243574 -7.972966 -14.783104 -1.667671 -5.314743 -0.7503066 2.094939 -7.077479 -11.519241 -4.44321 11.194819 7.44864 2.617133 0.28580904 13.435305 1.5932617 -2.4063897 -13.034492 3.6921759 -0.089342326 1.3201226 5.3560658	Calcitriol is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol. It has a role as a bone density conservation agent, an antipsoriatic, an immunomodulator, an antineoplastic agent, a calcium channel modulator, a nutraceutical, a vitamin, a calcium channel agonist, a metabolite, a hormone, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.
4037	-0.90296113 5.95416 -4.437524 -4.195945 1.6842049 -4.394438 -6.9290214 2.8943691 -1.8143997 -1.4213326 5.3594685 -4.573186 0.029511765 5.1203017 2.8827379 -0.78233576 3.9320974 0.105744906 -9.614815 4.9016066 -4.631744 -4.363516 1.0648704 -5.7565627 1.4743987 -0.97134644 -0.42629322 5.5647755 -0.49996853 -5.03911 -1.2499771 -2.2317424 5.6125507 5.6093006 -0.08906233 7.9099846 3.0970957 2.5211253 0.59075385 0.7998168 -3.7230172 1.1381422 2.7933252 -6.3785114 -2.0441053 -1.4427323 6.7959647 -4.8041897 -1.5170562 3.7566924 5.7988386 0.7788336 4.6647873 4.381201 -0.0013165735 0.88105756 -3.1710777 -3.6767592 -5.1602 -0.60420316 1.3499863 1.3308843 0.610609 2.0970955 -3.184016 3.564664 0.39735132 3.8702667 -2.4346833 3.0853252 2.2462404 4.0850344 -2.2834644 -1.6142607 -2.3973148 -0.4165609 -2.1189787 3.7215593 8.608836 7.7650576 1.6801617 -3.920578 0.94960636 0.92841834 -1.7334064 -2.2896156 -0.97738695 -0.5206188 6.436737 -1.2211691 -1.4259133 -4.440163 -0.065600365 3.4592326 0.43413723 3.0436199 -0.2722714 0.98757356 -7.165125 1.1353025 -0.15434822 -3.9754481 -6.469468 -2.1006474 3.2617917 -0.0010663122 -0.42129326 -3.6272643 1.2733425 1.522347 -2.833217 -3.9084964 -3.2356484 -3.3007305 3.7436192 -4.091697 4.117215 3.3873937 -0.7861104 5.031846 2.1365676 -3.8843095 -4.481902 -2.386065 6.467983 -4.124887 5.3496213 2.4323885 -0.7518245 1.1167915 4.8373823 0.30843782 -8.29314 4.9143057 6.1486278 3.0741415 -1.8448429 -4.4901166 3.4975255 6.0060525 0.08509679 -2.2082918 -1.81442 1.3586563 7.756177 -8.721584 -3.3526378 3.8927233 -6.2737327 0.1317373 6.717762 -4.1076913 -9.22004 1.6632795 0.48144034 -1.3347474 5.5803185 -0.9830479 -1.8141692 -6.401724 -0.95202726 -1.8927455 -5.9999256 -1.6972814 4.3348436 -4.4538145 9.971336 4.4431195 -4.7680216 -3.004169 -1.3858708 -1.3589869 7.720269 -2.937781 3.5111437 -3.9119728 4.150205 -0.98402554 -4.438837 0.091234714 7.050765 0.20753422 -4.019868 -1.0367434 3.7436001 1.6599199 -7.3958616 3.0257187 -2.0516794 -0.39243993 7.156224 -1.1208243 -0.5712378 -2.1652067 -5.7792773 -3.0207682 1.7794871 -3.1442163 -0.92918634 -2.038431 0.6524571 -8.872317 1.755249 2.6238594 -0.47037235 1.471674 0.31825882 -2.503345 6.02947 2.182899 -4.2934813 8.72146 2.6561317 2.1987863 5.524648 -0.051184177 -3.7852259 0.89094675 -1.0657146 -2.2972322 3.1286116 -5.9872456 -7.4508934 -1.2825787 -4.9890695 0.26461536 5.9439583 -5.3573446 2.5832567 -3.7805984 2.760527 9.288521 1.3616769 -2.054965 -2.1652176 0.46657306 -0.6890703 0.6020516 -0.69668204 2.2647173 0.39591354 -5.743295 -2.786193 2.482452 -2.3334908 -3.466015 5.210923 1.0962353 -5.579858 1.8749366 1.2967588 5.238656 4.4605637 -2.7625697 -5.310946 -1.6294793 5.367727 -2.5066473 3.0626152 -6.1958327 -1.1638899 -1.3559412 -3.805205 3.7002912 -6.7616773 -1.6521437 -0.4577909 1.6606947 0.5345899 3.047682 3.725809 -1.8566747 2.6640573 8.064859 8.565859 -6.6078315 2.3519702 6.222224 -1.0777988 0.359063 -8.128257 -5.932793 -3.2108357 5.9862547 2.08255 -1.0461386 3.7578063 -0.779601 2.8048577 -2.8575633 2.3258283 1.3226734 4.5094194 -4.4907975 2.7039707 -3.3850043 2.3237953 3.5492945 -0.7106972 3.2936413	Meclofenamic acid is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antineoplastic agent, an anticonvulsant, an analgesic, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is an aminobenzoic acid, a secondary amino compound and an organochlorine compound. It is a conjugate acid of a meclofenamic acid(1-).
10409977	-2.1549807 8.10355 1.2282282 -4.163872 1.599277 -15.949698 -4.5913353 3.1032474 3.3628228 3.3743267 4.8478823 -7.4967275 -2.1468387 9.340657 6.3983955 -1.114571 5.523377 -1.7998549 -18.48194 7.963266 -5.6820526 -8.904948 -3.7053597 -9.312935 -2.8791826 -0.35871154 0.26066327 9.439823 -2.4054132 -4.7877355 0.3133432 -1.8731958 4.631709 5.8791656 6.779406 3.323536 -0.2490888 6.0112185 1.5879352 -0.1388605 -7.292911 4.1717014 0.4087394 -4.855707 -1.3915298 -3.0650935 5.9866724 0.6234871 -0.6227279 13.471727 8.894062 -0.4178389 6.2937393 2.8138087 5.0596843 -0.24792904 -6.0714083 -0.998406 -3.9839272 -0.44351894 -1.1156743 -4.518838 -1.8088136 3.2002213 -2.881501 0.7221737 1.4018373 1.3382399 -1.1318839 0.5152708 1.6098024 3.0636246 -4.1531053 4.4148054 -2.3273041 -5.654275 -12.124149 10.917734 4.4847336 6.402512 -1.5512804 -7.1355743 -1.2198877 -0.6031202 1.5551178 -2.176597 4.0963955 0.57114595 10.477711 -4.468136 -1.3450706 -5.8524327 -0.48402736 2.5741367 1.8513016 -2.100226 5.118943 1.0469465 -5.559718 -1.5519543 2.938986 -4.085151 -10.790573 -2.582767 7.6387672 2.7885544 -0.34289205 -3.957607 2.1699762 2.3323874 -5.1211004 -0.94771653 -1.641877 -2.2744467 12.297469 -7.283615 1.1571783 2.0626225 5.3117824 7.295897 5.8470507 0.4788655 -10.279101 -3.7785656 8.718445 -13.621305 9.850396 8.734669 -5.792344 4.8228297 3.136778 3.0253768 -10.575519 6.834525 14.912509 7.3811526 -0.3372938 -4.7598906 9.205166 9.843207 -6.0391836 -0.06378397 0.9903287 4.1547284 18.05288 -10.385395 -4.7049193 7.870803 -10.881045 3.851254 12.657922 -2.1660883 -13.639258 2.9392233 -2.972438 5.2956667 12.153267 5.3357544 9.031871 -8.227693 -9.727779 0.20829672 -4.943939 -3.6840491 8.109382 -3.6632118 22.428204 6.2649956 -7.4109683 -2.8732555 3.8484812 4.953444 9.025038 -1.7468016 0.9381023 -1.9896448 9.212384 5.08074 -6.419463 0.7837824 1.0253129 -0.8337852 -11.625084 -2.1004114 3.9507704 -2.3199365 -3.2680504 -1.2548175 -0.98399866 0.64045376 9.056162 1.0508137 1.5758277 2.0399504 -5.476419 2.0941155 4.686238 0.52863514 -0.11427777 -0.59861153 -0.67400354 -8.95112 3.6939716 8.404383 1.9627756 -0.25273067 -1.3349732 -0.19278736 5.396374 6.416919 -1.0416657 4.1115093 -1.748284 -2.251195 0.9939184 4.758775 -4.3030014 2.8152316 3.8479512 -6.0208235 1.967753 -7.55759 -6.628659 3.1009195 -8.175326 -3.953325 1.6822746 0.24906111 2.877915 -2.142615 3.5644078 8.949375 2.1977842 -1.7205445 -4.983842 0.89565134 4.005163 0.36805782 -5.4679217 -3.2851484 -1.0872996 -4.6178756 -3.012274 -0.06750845 3.9537098 -1.949187 3.2320287 -2.4475424 -3.4653144 1.919576 3.2327929 7.028468 -0.7161565 1.2553204 -0.6836026 3.613254 2.0197382 -11.195975 -2.1462867 -3.004522 -3.9261317 -5.6484556 -3.3593245 1.6564085 -5.04385 -2.9564843 1.3416572 2.7623808 4.1169314 2.773095 2.3390715 -1.0877483 0.65560234 8.495764 14.879111 3.702028 2.2052495 0.5225229 3.855027 3.219567 -6.0789666 -8.3955345 -3.5983064 4.7523823 8.121056 -6.7246 1.8407823 -3.4100819 10.034824 2.24843 3.0713027 -0.17355889 13.52664 -1.7021854 4.420861 -9.074046 2.348483 -3.3821435 5.0501347 6.0191584	Amburoside A is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4 of 4-hydroxybenzyl 3,4-dihydroxybenzoate via a glycosidic linkage. It is isolated from the trunk barks of Amburana cearensis and exhibits antimalarial, neuroprotective, hepatoprotective and antioxidant activities. It has a role as a metabolite, an antimalarial, a neuroprotective agent, a hepatoprotective agent and an antioxidant. It is a member of catechols, a beta-D-glucoside and a benzoate ester.
9548817	5.1132183 14.697581 -9.684964 -11.124995 -7.6256757 -1.6451375 -15.614769 6.453735 -4.4012575 7.23668 10.444765 -18.20535 7.288382 33.473442 7.0140924 -11.415134 15.634842 -1.4659489 -18.07644 6.0861487 -5.7291374 -6.4838905 -0.7460648 -15.481633 -9.69127 3.3627105 -1.1660632 15.956473 -8.872355 -5.0169687 -5.097166 5.9387956 5.553442 12.95754 4.753611 8.848233 1.6037753 10.602972 0.6085747 0.8539649 1.1798285 -4.8076487 -1.5328248 -14.649451 -3.9722085 -6.2652617 8.586993 -10.738342 0.7460617 7.7155204 9.440531 -1.8671533 9.016991 16.87347 5.624648 8.215084 -1.1675893 -5.790471 -4.2399573 1.6801729 3.8411722 -8.418011 -9.032684 10.740632 -3.233927 -2.6644702 0.16664591 9.044592 1.5868304 -0.44768846 10.8475895 3.328368 -15.036209 -4.7741375 -4.9636955 -1.6822122 -10.375693 13.992106 19.655643 14.220865 3.2564354 -9.092808 5.1368046 6.5402727 2.1497254 1.4232808 -3.3387814 1.4646642 10.2062 -10.886719 -13.963662 -2.1852484 6.4318404 -3.592155 -0.64169484 4.9487095 4.1784773 2.169043 -4.721172 7.1391606 3.7475061 -22.705246 -15.667432 -8.277406 -2.872243 4.1335716 5.313534 -5.8152266 5.7837467 0.65687376 -5.868004 2.0387266 -16.17223 -8.729415 2.0392556 -6.9071608 2.2520046 -4.4129367 5.145285 15.837803 15.06291 -5.6299834 -7.882174 -6.1171966 9.811764 -14.632281 14.770878 1.5832264 -6.8654094 6.1770554 9.459875 -11.52453 -14.174807 -6.75576 20.457281 6.5915246 1.4516466 0.3427456 18.038862 11.68804 -13.573168 -4.9469914 -7.2382298 10.8397455 9.732843 -16.52612 -5.8281136 2.839951 -17.804106 6.258903 5.0671663 -7.189687 -33.653053 5.0386953 -4.348848 -2.811005 6.3981953 14.1183815 8.561058 -14.881741 -3.6206813 7.873241 -3.5472007 -9.035666 9.170406 -0.9264425 6.7131686 8.44478 6.4540105 1.9327624 -3.5286644 -0.4512679 6.815772 -3.6382508 4.020107 -5.7833104 13.610726 3.887826 0.4662968 6.798598 11.158073 -3.3643775 -8.355955 -8.578369 13.970961 -7.406576 -21.595177 9.700884 6.5762124 4.5548325 21.93555 7.5823 -2.1776056 -6.7401967 -4.7862687 -0.3720265 3.4889688 -9.008102 5.1617146 -4.4340854 -3.180989 -8.657135 5.489434 5.1584926 -11.345777 -1.8068261 -4.130985 -8.408653 13.243343 3.098787 -1.3277525 22.08242 10.24118 2.1612659 14.51013 -0.21838436 1.1458023 3.394179 3.6104238 -0.5961163 2.5385094 -13.043595 -12.93239 3.1454198 -19.234823 -0.3421692 14.684898 -12.674762 5.0066166 -10.356385 2.66689 11.73459 7.667842 -22.069176 5.565675 2.5767846 10.0721245 0.5464703 7.209342 -1.2366463 5.6859007 -6.5422235 -6.6946383 -3.8308165 -2.3395107 -5.145 7.093137 2.8657951 -2.2963061 1.1302205 6.5881724 8.826795 3.3777401 3.3103635 -2.8464174 1.7007449 16.468996 -6.259536 -0.57104695 -18.686193 1.9463536 -10.060406 -11.94433 6.8410745 -13.461356 11.42574 3.1962278 -1.4593062 -2.840838 4.2906528 -6.2982507 6.8587446 14.112866 13.738149 6.8300853 -7.3628817 6.169042 12.839762 2.1508503 -9.122321 -17.889599 -5.634602 -8.002303 4.708919 6.6311417 -4.0079226 1.9594789 -4.1184816 11.512141 -7.8042564 2.7175584 2.705378 13.663542 -5.0376735 3.26071 -7.927145 5.540178 7.9312963 0.4785223 6.8069215	Ferriheme b is heme b in which the iron has oxidation state +3. It is a heme b and a ferriheme. It is a conjugate acid of a ferriheme b(1-).
70698273	3.0121305 3.3441606 -1.7152885 -3.4090414 -4.6009417 -4.506603 -2.8297467 -0.83406234 0.83208245 3.420771 8.119581 -7.7838125 -1.3958943 10.90686 4.789247 1.820203 8.669901 -1.8506 -8.062752 4.6208997 -3.9494667 -8.095975 -3.5108466 -1.9656006 -2.8870893 1.5604236 -0.5368993 10.759966 -1.0490365 -4.7173223 2.169683 -0.69745 -0.46515343 6.0605254 6.8397145 2.3372524 -1.2848126 2.7010403 -3.2544193 -0.66668105 -4.795252 2.4699466 6.9904876 -5.4906545 -0.028154299 -1.3452084 4.3868084 -1.6300006 -0.15388855 5.668696 5.282649 -3.5158968 3.6467476 1.681609 0.5543549 5.8430533 -1.4443562 4.321176 -1.6835902 -1.3351734 2.2957706 -4.235316 -2.5907524 8.489904 -3.2281187 -3.2007582 2.4832916 4.335701 -2.1141748 -1.6545614 -1.9178336 2.118029 -5.436755 -1.7643808 2.0316164 -4.0049973 -2.8399727 7.9276023 6.7519307 6.403632 -0.35976177 -0.7059339 -2.4163413 5.695932 2.6545649 -4.114817 0.775722 -5.4423685 10.128694 -3.4570048 1.6380174 -3.461907 -3.9893122 0.8572434 0.84892845 6.328283 0.046590343 3.8253634 -6.2509594 -1.6094283 1.3113457 -9.721907 -5.642285 0.6816367 4.657861 2.683222 -5.711874 -5.604539 -2.444068 4.7650476 -6.223744 0.80014706 1.3367257 -1.4552016 6.8383574 -5.179006 0.6511768 -0.00022935867 3.9454298 7.622767 2.728886 2.333752 -2.7351394 0.18238941 8.2358 -8.6182995 6.8563824 4.6375413 -3.451299 4.5999517 2.6885526 0.85649496 -10.314183 0.40951914 8.2039 4.030842 0.49673057 1.2573822 7.1493053 7.4949074 -6.586278 -0.73586935 -1.2891186 2.5982885 3.0246508 -6.9126816 -6.995748 2.6462739 -3.9870524 0.92150366 -1.1965051 -2.470819 -10.060092 2.7327285 2.2275963 -1.9590158 4.014848 2.5907993 2.4956105 -5.578539 -1.9459877 0.72878236 -3.9334583 -2.9286122 -4.4024715 -0.8372773 7.655146 2.8919501 -4.17059 -4.558533 -1.1226813 4.546753 2.0781815 0.06408304 -2.2646244 -2.6058261 -0.618521 5.6119423 -3.3474205 1.5452639 -0.36982653 1.4165952 -6.4699697 -0.42332366 3.8146877 -0.99525034 -5.5134606 3.2628329 -0.32300627 2.941473 6.221549 3.0125334 2.984553 -4.216148 0.79037225 -0.5239963 5.1455216 -1.755861 0.9770436 0.85578525 5.4140763 -0.6197496 4.2707157 4.6296725 0.86165917 2.9448347 2.370371 -1.5350827 3.436954 3.820602 -0.24482581 2.4148412 -3.568614 -2.0029507 3.1965494 1.156675 0.81761456 0.5249216 -0.5510985 0.37987834 4.522492 -6.7384543 -4.0686407 -0.7910422 -3.6598573 -4.5730386 0.9930301 -0.007359028 0.86671585 1.8400967 2.58599 5.4363036 2.621621 -3.6117644 1.0126792 0.93741137 1.3212304 0.48597193 -1.060673 -6.8329716 -3.309675 -1.4544765 -3.487375 2.3545995 -3.4190407 -0.6287338 0.8758292 3.8298016 -2.8874152 -2.54576 2.0633225 3.2721546 0.35845616 0.6729914 -1.2594106 3.5245776 3.625498 -2.766135 1.8092185 -0.9344394 -5.071927 -0.07809079 -5.3934436 2.0852442 -6.4588685 -1.3440759 2.8490314 -0.040094566 4.319704 0.38940424 2.6527734 -3.643244 -2.8069906 9.81605 7.264823 -2.4077418 1.6854136 3.5325146 -1.5172191 -4.394382 -9.346029 -4.0046635 -2.4294825 3.4572625 3.1174123 -4.7813697 -5.1867113 0.073596574 7.7751665 2.1453602 3.2191863 -0.9932667 10.233084 -0.5677471 -2.9257576 -9.622358 0.9455953 -2.618338 0.97441244 4.669617	6beta-hydroxyferruginol is a meroterpenoid that is ferruginol substituted by a beta-hydroxy group at position 6. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a meroterpenoid, a carbotricyclic compound and a member of phenols. It derives from a ferruginol.
138453915	-1.7339412 7.035651 -3.0026805 -6.574452 3.8451707 -7.2507772 -10.2178955 5.525643 -6.2588944 2.7206063 9.542046 -8.34562 3.486894 8.059896 5.784301 -3.6086292 3.041431 0.5912777 -11.691549 6.4988217 -6.8731127 -2.7769287 -0.4625166 -8.513661 2.0027905 -0.49644473 -0.70621985 7.638708 -3.9647365 -7.5764365 -1.3780919 -0.7259145 3.9237192 6.1238155 -0.80402815 7.3461905 3.371857 4.169687 2.2231343 -0.9280726 -3.4440594 3.0022979 1.9971004 -6.455506 -1.483216 -3.844513 11.613219 -6.8165927 -2.4948125 6.410837 9.645054 0.6255235 5.2811165 4.299618 -1.0601573 -0.9322527 -3.9962752 -4.711857 -6.9004354 0.6899347 0.3746696 0.18921734 -0.2482084 2.05369 -1.6300471 3.5242841 -0.9668871 1.4611826 -2.8087158 3.2346482 2.0960808 2.4862714 -4.0607285 0.8841641 -4.843565 0.25863397 -6.301904 6.698489 9.104091 9.684847 2.4583163 -4.592377 1.3642722 0.8899588 -2.4639761 -0.8959476 0.6905893 -1.2058691 9.778665 -3.4473264 -3.2953563 -8.9372835 -1.9827046 3.1462297 3.390935 1.746429 0.19411087 -0.6568537 -8.776575 2.1690102 -3.8497036 -5.7637815 -6.737471 -1.9763894 4.188069 0.7933085 0.25262982 -6.934668 1.8319682 4.9807734 -7.3116255 -5.036916 -5.6987877 -3.8150907 6.3608027 -5.4023285 5.664589 2.9486966 -0.91869134 9.209437 3.6828313 -4.600146 -4.9084406 -3.4983487 12.465824 -7.251381 8.542359 6.600581 -1.0538992 2.5934162 7.634438 0.34332594 -10.506385 4.683996 8.074093 3.3589144 -5.343503 -7.424151 2.5066018 7.363671 -1.7525073 -2.5397062 0.42395496 3.9525201 12.093029 -8.385451 -3.2885892 3.5004568 -10.003678 1.0931534 11.8886595 -6.213918 -13.392268 2.660892 -2.2461662 -3.211481 3.529531 -0.3274746 0.440059 -10.930574 -0.6300129 -3.3303778 -8.076845 -2.8294027 9.722973 -4.5435176 13.521407 6.6756783 -3.9571621 -4.124854 -1.0829792 -2.9194322 8.189806 -2.24656 5.4694953 -5.0424757 6.4939737 -0.8272217 -7.548982 1.7291862 10.567214 -0.71271455 -4.9504223 -0.31326908 5.3214226 1.6749436 -10.115204 4.504255 -3.394357 -0.22212344 12.439421 -4.251811 -3.1108246 -2.9000793 -6.9589167 -4.389115 2.797645 -1.225564 -0.6886019 -2.9828045 3.021611 -13.940831 2.1590965 2.9616492 -0.76568544 1.7575941 -0.09694739 -2.679986 8.690288 3.8696766 -4.368162 12.517378 4.523319 4.8651505 7.622262 4.0463996 -4.5085645 6.239704 -2.6629846 -4.0047545 4.762817 -13.387668 -11.323998 -5.014374 -8.994862 2.934987 11.580553 -7.1726804 4.1678686 -4.9818926 1.9194976 13.904499 3.0387528 -5.8200207 -4.915456 1.0888797 -2.614626 1.8006874 1.378336 -0.34027869 3.457561 -7.701545 -4.8641458 -0.3546423 -2.4857228 -3.0020041 7.5193257 -0.9400662 -7.0041246 4.106657 1.7262082 9.075954 9.350223 -1.8449614 -7.3486986 -0.2141467 6.1689663 -3.31459 1.3788075 -10.903512 -1.0889848 -2.5324519 -7.2815747 7.147551 -10.787175 -0.37766868 -3.146074 2.8678195 1.4792701 6.6209517 3.427507 -2.5629947 2.6262422 10.331254 14.285142 -9.260912 5.7218523 9.039666 2.0573273 0.48210973 -10.108502 -10.636872 -4.896636 10.681003 4.3605895 -1.5871364 5.7020416 -2.2356634 6.179073 -2.2169247 1.987438 0.80297655 7.478539 -4.5835476 3.4226625 -4.872457 1.7079895 3.223234 0.2138745 3.8145733	1-(4-chlorophenyl)-3-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]thiourea is a member of the class of 1,3-benzoxazoles that is 5-methyl-2-phenyl-1,3-benzoxazole which is substituted by a [(4-chlorophenyl)carbamothioyl]nitrilo group at position 5. It is a bacterial glutamate racemase inhibitor. It has a role as an EC 5.1.1.* (racemases acting on amino acids and derivatives) inhibitor. It is a member of 1,3-benzoxazoles, a member of thioureas and a member of monochlorobenzenes.
28523	5.762338 16.820303 3.875439 -1.9436941 -4.5613236 -33.875145 -4.500919 -2.9856644 22.609385 15.352862 4.494256 -10.786699 -19.003073 25.41484 9.91449 -0.15923291 22.65386 -13.882266 -48.34386 25.541603 -15.967655 -31.097286 -27.18006 -6.27615 -27.601543 6.9867697 1.8232483 26.514538 3.8734028 -12.939972 7.173777 0.77642304 3.7810876 20.21149 43.108475 -5.510968 -9.224697 20.654083 -4.138304 -4.056495 -26.377386 9.402079 10.1131735 1.8634394 -3.4601278 -4.4776454 2.0730019 8.401565 -4.287459 39.112022 15.652039 -13.87729 21.600584 -2.9016082 25.749186 9.757673 -8.062913 23.936678 -10.297004 -0.7812702 13.636779 -18.263248 -3.3395772 25.584702 -12.844061 -6.893124 7.074191 12.294151 3.670657 -20.20975 -8.877289 11.391225 -18.653149 6.8879566 8.639208 -16.009312 -27.955494 30.514027 3.0001836 8.710786 -18.402191 -11.854799 -5.57362 13.042694 9.190603 -12.24499 20.833769 -3.0615792 25.572172 -12.424248 4.7967124 -3.668059 -5.9602833 5.1824536 -7.389862 -1.7786384 8.146633 4.5966654 -2.7197978 -10.548343 16.975204 -13.127033 -29.771646 -0.4380305 26.582869 14.285546 -8.896723 -8.338951 -6.4992056 16.756105 -18.694294 13.331978 17.022758 -3.990206 35.115078 -23.926348 -7.837285 6.897947 24.136595 19.034214 16.959045 9.878477 -24.475082 -9.378973 19.825228 -45.75855 35.9342 15.279757 -26.166805 20.731884 0.8008517 6.5059214 -30.594845 28.96987 43.89705 10.819945 17.468071 -2.130619 28.045263 29.690248 -18.813934 0.72300005 8.008894 10.630593 31.665056 -11.596862 -19.849615 33.298153 -26.212515 5.3334727 9.642425 7.854383 -19.6174 6.3700786 4.934226 7.578211 36.40968 20.098436 35.946796 -12.046332 -36.992386 1.6804912 -21.316853 -2.9767587 -5.9688706 -6.348009 56.18121 15.108638 -22.19807 -4.5567136 11.345654 20.230116 12.90746 -4.541985 -8.62018 -0.96353304 15.603785 26.307268 -5.637538 3.2029989 -22.40751 10.366069 -23.11322 0.74544334 8.376231 -7.8862333 6.248782 -15.907518 8.38494 -0.46951413 18.424294 15.282216 7.3843575 4.0547714 5.713703 15.224191 8.810382 0.4190388 6.469243 8.959887 9.714115 2.614006 15.954394 29.270252 16.936163 5.730462 -2.2375543 0.32511917 -1.2289673 20.237854 4.7352176 -7.4739122 -20.139687 -14.969421 -5.6250405 17.016495 1.9453256 -5.18772 2.9477828 -9.316542 3.3834555 -13.690219 -2.8022912 13.825322 -4.6281476 -24.731628 -21.119844 3.3729417 9.546737 13.12381 -0.36297292 0.5753794 13.64189 5.135174 -2.826444 6.142912 22.209688 2.902981 -23.093992 -18.058321 -11.52615 -7.975816 -7.1167173 1.1619837 7.368806 2.4769528 1.6447304 -4.526848 -6.916342 -11.668405 8.445475 5.2243557 -12.379641 12.868228 11.992661 23.332418 6.511601 -31.20237 -9.830084 8.979108 -22.645582 -4.4539113 -1.4841769 -2.304626 -5.187777 -13.862075 10.805009 1.791965 22.119972 -1.1511595 -1.0392424 -1.2348583 -4.671238 5.368262 35.589626 19.17251 -3.1717978 -14.854337 5.111156 2.0871906 -7.719797 -13.403638 2.3379364 3.4192996 12.972618 -25.307472 -26.800358 -10.952684 30.439306 9.752827 5.354747 -13.711413 42.7425 -1.8588729 3.5550728 -34.314766 -1.0714427 -11.714606 13.242494 10.934647	Tomatine is a steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose. It has a role as an immunological adjuvant, a phytotoxin and an antifungal agent. It is a steroid alkaloid, a tetrasaccharide derivative, an alkaloid antibiotic and a glycoside. It derives from a tomatidine.
24865464	3.0006707 13.9791765 7.736103 -11.371817 4.4843526 -24.383886 -4.061354 8.625496 2.1483204 7.2964926 8.09866 -16.640167 -5.3958774 -0.37815502 0.30800515 -8.336124 1.9370029 3.6580234 -34.309746 7.1219535 -12.74554 -16.491896 -6.5235434 -24.58635 -12.13548 13.788891 1.5204608 17.126959 -8.432783 -13.698985 3.190115 -9.125172 0.3043073 15.920074 24.60145 8.826248 -12.01223 30.674692 -0.81362104 11.745914 -14.748081 -11.377309 -2.7764554 -4.025882 -18.706121 -0.9614639 -5.065961 11.12928 -1.8209676 27.949493 17.55044 4.4760356 16.128426 8.495133 20.464472 -10.861995 0.28323168 3.9216628 -2.1966841 -5.404882 -1.1417677 -23.916203 1.8489106 24.618341 5.4625354 0.69505966 1.7706386 0.44927382 6.130225 -8.938683 -0.26448566 1.5586423 -14.48041 14.670481 -3.0619304 -4.2170644 -15.010547 19.725945 -0.18170595 5.172237 -17.526321 -9.248873 -3.2806346 12.860332 7.8317666 -1.1612316 14.163182 8.881745 25.57599 -14.282984 4.1207166 9.389402 9.034106 0.09812383 0.6506587 -6.158271 11.493246 1.4716902 10.126644 9.224337 16.174168 7.1171813 -18.344244 -1.3702842 -8.230248 11.933017 4.0881853 2.5894563 6.366161 18.447788 -11.663259 13.451113 -9.023295 -4.5947776 13.9412155 -7.292815 -6.92732 9.476358 18.734844 19.40097 26.677788 7.7883854 -21.420431 -5.2485933 10.378306 -40.138294 23.94156 23.755814 -6.247578 17.429804 18.017942 -8.32977 -14.806646 19.2586 29.721506 0.9250604 12.145074 3.9121475 32.463333 10.522816 -18.181725 2.2673182 2.6152015 9.639838 36.43263 -30.031746 -14.792965 30.32658 -23.024612 5.1814914 14.546436 3.8223913 -17.636919 7.0375924 -10.122221 12.639358 24.629856 25.48087 40.115433 -5.4569836 -31.340603 4.344569 -15.675217 -13.505223 17.212904 -0.19975196 33.962337 21.126446 -15.574026 13.036291 14.992689 22.936605 2.9776056 -0.87321115 -6.469652 0.007009521 32.527267 17.238789 -23.043282 -22.135424 -6.1728616 3.926763 -16.471052 2.8775268 13.090583 4.6288557 -0.020976134 -4.9494157 10.290566 12.96754 9.239085 26.032906 -2.4083765 4.4857187 -0.40838537 7.0986905 3.1564856 13.493739 9.811542 4.2955728 -12.238189 -2.7411063 10.102089 16.97956 7.2302322 -13.567136 -1.1520774 1.500765 -1.2396097 9.128265 -6.098014 -4.330709 2.2082565 -18.70988 -4.6057096 6.115735 -13.636496 -2.7524407 20.236006 -11.068968 -7.6189284 8.373705 -9.671583 15.69785 -33.02723 -3.82711 -16.421505 2.7333887 -6.9532433 14.15698 2.3336 5.738727 -7.002666 -8.053265 -0.36723158 2.9292157 30.496643 0.8438407 -18.45023 -2.8915 -4.5216546 -7.3021574 4.785025 -5.511043 12.957589 6.934797 5.532208 -10.152211 -7.3594604 10.699332 11.853395 0.6489489 -7.7264614 5.984822 9.223082 3.2578986 9.614771 -25.143166 -16.847002 -3.8793902 -2.949318 -14.099897 2.5828156 -8.144478 12.401425 -4.953156 5.925162 -7.7910986 18.817368 -6.8951025 -8.803064 -5.061794 3.9360602 4.936895 14.485933 31.977802 -8.126295 -14.287256 18.306557 -1.4111102 -6.4563513 -5.7538757 -4.3844333 -4.8081017 22.275644 0.87397444 -1.2761002 -7.7310715 19.537523 11.50653 17.29836 0.34532273 25.575018 -1.2650495 11.294132 -23.42271 7.6682205 -4.9115267 13.274465 12.769684	3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-dipalmitoyl-sn-glycerol is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both palmitoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
6161511	4.8903995 5.7437296 2.9038045 -10.797472 3.0462072 -5.18956 -4.8631096 8.693489 -9.222778 6.178109 8.782403 -11.919693 3.2225 -5.0981374 -2.7770581 -6.6362786 -1.1454871 10.111244 -13.166033 -2.3467696 -6.535193 -3.96113 1.6299503 -19.98748 -3.764392 11.57978 0.44477758 13.820843 -9.489055 -7.7362976 1.8302168 -7.620677 -1.7897463 8.292539 11.330678 8.587028 -7.787461 21.823442 -3.63942 10.919127 -2.6273825 -14.536118 -0.86837184 -3.6378808 -14.875329 -0.0995697 -4.2154965 5.075553 -0.98796105 9.51646 10.864294 5.9041266 9.251844 8.568089 6.026417 -12.171254 1.9140282 -2.857424 1.6060238 -4.7024674 -3.239691 -16.564865 0.10091225 19.779577 10.775634 1.2114094 -1.917317 -2.9650683 6.021835 -4.071008 -0.2387256 -4.5176544 -6.840396 9.366926 -2.9674523 1.5798438 -1.3260283 10.103482 2.4794483 1.3401853 -10.414399 -1.7199736 1.3650306 11.360118 2.9047513 -0.026051808 4.4784775 4.1450906 19.215681 -10.498357 4.700127 10.881827 10.076043 -2.6001096 0.9630733 -2.8441477 2.50028 -0.7107386 9.645538 12.069986 7.9521646 7.2354283 -7.342385 -0.41847408 -14.77675 9.466976 3.6452734 1.571524 6.2351246 14.651182 -7.1504636 9.799257 -13.377087 -2.9098792 1.087899 -0.49555892 -2.92561 6.5640283 9.5744 15.079975 18.713104 5.571807 -8.456106 -0.8133718 6.4822106 -24.409103 10.640696 16.268564 2.0810556 11.020307 18.45794 -12.689408 -5.5582237 6.57549 10.496802 -3.7786434 7.6542797 5.156385 19.70902 0.1286052 -10.9396305 2.7491627 0.19949055 6.8171835 16.017567 -23.756563 -8.265545 16.704676 -13.245853 2.0268695 4.0051756 -0.27949905 -10.083109 4.526975 -8.87371 6.0766745 8.144562 16.067184 23.172716 -1.2897496 -16.105827 4.067226 -8.971213 -11.30901 12.770569 2.533539 7.5716724 15.88871 -7.470457 11.960748 7.229718 13.806455 -2.8589828 2.3678715 -3.832396 -0.8047731 20.560598 7.221672 -19.453295 -19.400284 1.7407147 2.914468 -6.7750745 1.6082679 11.380822 7.3620663 -3.5416515 0.8710709 7.930537 14.023434 2.3605704 20.035688 -4.666268 -0.5969368 -0.1960704 2.2519212 2.0488424 11.093555 8.863457 3.7300723 -10.54383 -1.2027078 4.969594 4.8922696 2.5822642 -12.615034 1.0601444 0.08905774 -0.17446256 0.9021635 -8.284712 -1.1696475 9.578507 -16.025417 1.3582921 -2.6095045 -10.067625 -3.8979554 13.293128 -5.536863 -5.65202 10.492609 -9.078238 7.2400637 -28.780378 4.4412055 -8.205141 -0.5376298 -9.953199 11.168607 0.83126867 2.8199866 -7.9006357 -7.7089705 0.958617 1.7668651 18.196495 -0.058780406 -7.0911474 0.8498417 -2.049652 -4.8710256 5.811007 -3.7062857 3.8144536 6.277609 4.6119494 -3.5596066 -6.438524 13.194104 9.303427 -2.3751516 -1.826682 2.7087665 2.838461 -5.2922277 9.842255 -11.591608 -11.340165 -7.7273464 2.9145622 -8.727348 -2.2153862 -7.6562624 9.374163 -0.040373877 0.8496225 -10.864616 11.461158 -4.416246 -8.858607 -7.0617194 2.5418036 3.9716613 -0.49875727 17.888546 -6.7392044 -6.344313 12.334201 -7.27488 -8.962558 -0.9229546 -5.7092805 -4.167981 13.053735 7.9108863 3.3787181 -2.9236143 10.086308 10.319034 12.106905 4.7479215 8.76397 0.48069385 7.0091624 -9.778728 9.555348 -0.5523565 5.4862247 7.9353275	Hexadecyl elaidate is a wax ester resulting from the formal condensation of the carboxy group of elaidic acid with the hydroxy group of hexadecan-1-ol. It derives from an elaidic acid and a hexadecan-1-ol.
92136151	8.07891 20.41187 5.535789 -6.0921526 5.7525396 -26.329693 -7.204484 15.185936 8.103616 15.185236 14.836298 -12.708446 -2.3373485 10.939503 8.775962 -10.236938 6.5150485 -2.6179354 -32.01519 14.59473 -22.294624 -20.760075 -21.010773 -15.509337 -17.523272 7.3996634 3.7502112 16.958355 -7.2949443 -15.841359 -1.2252569 -2.5175416 3.940744 16.287247 19.605951 7.385362 4.72022 18.691652 -0.2048019 4.6443715 -14.908084 2.0954657 -1.2334415 -7.59563 -13.6460085 -0.67554605 9.3792305 -3.0137396 -4.872972 8.607339 24.298101 -4.0655394 15.353117 8.667176 20.382874 -3.4025133 1.7114918 -2.7757142 -10.152574 -10.69156 6.961624 -12.094236 6.7042747 12.449807 -4.3317323 -1.1865577 7.594096 4.942794 3.9799013 0.92774355 0.9483573 9.177833 -20.39433 6.421275 -1.7715225 0.782825 -19.988243 7.9401627 6.517273 8.138312 -8.563005 -11.540633 -0.23347995 6.572192 3.3315873 -4.1442075 12.866978 7.969303 15.330942 -8.636245 -4.385068 -0.80766493 5.656102 4.0173936 -9.135413 -0.22571218 14.720038 -2.1382892 2.957968 0.9853331 8.494607 6.3420444 -12.374392 -1.18441 2.37338 -4.152145 2.0117922 -5.0163484 6.68097 19.572376 -17.876842 -5.112368 -10.767239 -1.2599506 18.384523 -0.79018784 -1.9183538 -1.4837166 15.907075 11.735749 19.368439 -4.0586963 -25.897137 -2.3534062 13.1884575 -24.696758 30.483625 14.634893 -3.8278391 20.43628 12.6051445 2.6662593 -18.356627 19.502308 26.815306 4.755233 7.783989 -0.67625165 24.748375 18.1268 0.4829675 -7.5235853 3.6866093 16.922537 27.972403 -20.907244 -3.3992255 25.160597 -22.28289 2.5912414 16.394175 0.26337317 -24.12717 0.8318193 -5.505737 5.190082 19.671257 19.169285 20.319517 -11.497233 -14.117904 2.54074 -20.261026 -10.26216 10.045186 -13.379866 29.082335 11.727008 -20.841448 -3.3619304 6.252036 10.962013 12.889761 -7.481202 3.2951505 -7.2700553 21.166027 10.006162 3.3869295 -2.4381127 1.8163846 -0.070220456 -8.459054 -5.3088493 11.454902 -2.2423277 -5.932217 -2.9099813 2.9774568 -1.4130234 15.52382 10.182503 1.9400371 -1.3115785 -8.993911 4.0060616 3.5458496 -5.452514 -3.1757333 -1.5459002 -8.9094715 -13.711046 11.0710945 20.21522 2.695432 4.637819 4.3896623 -4.5444236 14.549069 14.972933 2.8114007 3.5828664 -1.6545614 3.8547616 -1.6011508 11.688264 -4.379382 8.384835 11.953955 -2.849624 -1.5582721 -11.911159 -9.089784 6.9389067 -15.755848 -13.79713 -3.1517394 -0.7741561 2.572881 -4.1099763 -0.1337385 15.393449 -3.465563 -7.3114705 1.5179031 2.2357662 18.504099 -4.9039536 -2.27654 -6.0656314 6.9592514 -1.3649452 -3.7547119 -6.5063524 12.545495 -3.2112443 3.27792 -6.703253 -4.8339877 -4.7647667 13.800235 9.233294 5.880711 0.21081108 -1.5434837 10.469469 5.4345746 -21.42207 -3.579953 -3.3044178 -3.8197148 -7.746133 -3.770593 -3.0439854 3.9942608 -5.6496634 5.58562 4.6613493 8.418032 -4.1264696 0.9713907 7.407375 14.090854 0.11000453 24.376038 1.9412615 1.985428 -11.784931 0.036238804 4.7176833 1.8856635 -8.33842 -8.730138 2.2134476 13.972912 -11.559662 -2.0606005 -7.6128683 7.383876 -5.316041 14.839482 0.30325264 17.144508 -6.275539 3.7733607 -18.662102 -2.0947657 7.484661 4.5792737 8.426135	2,3-epoxy-2,3-dihydrobenzoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,3-epoxy-2,3-dihydrobenzoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2,3-epoxy-2,3-dihydrobenzoyl-CoA.
86289647	6.44327 19.798397 6.0731683 -12.262444 0.12102187 -21.133423 -7.694562 6.78751 -7.1929727 12.593138 18.432087 -14.839693 2.4369884 3.347462 2.1508594 -6.6934724 9.150166 9.784336 -32.57815 7.58098 -8.462052 -10.82154 -2.6487062 -22.273382 -13.816654 12.813808 3.1273375 23.534193 -9.861994 -14.025002 1.3895419 -9.9199 -4.2842593 14.159313 30.512363 12.273971 -5.211605 26.20858 -0.8899324 11.156008 -6.1272974 -15.720036 -5.866021 -7.376379 -21.595371 4.1372066 -1.9527664 8.651301 -5.1935496 19.032124 21.00759 8.611468 17.949015 10.940835 15.915706 -13.546356 -2.5777047 3.7095318 -3.040224 -9.4609165 1.62011 -23.790823 1.6299808 28.566696 4.6849804 2.9107726 3.7488074 -0.26273346 10.496081 -14.835446 4.7709794 0.13216811 -15.828618 10.556494 -2.803999 2.8135345 -14.067578 21.18576 6.952441 6.1295056 -13.689052 -4.715326 0.668601 18.501366 4.776558 -1.1103762 8.330641 5.187215 26.746391 -17.883314 4.559038 6.673082 15.148864 -3.1259768 -3.4127917 -3.5881243 9.126225 0.8861095 10.213528 8.352119 14.903715 6.747217 -17.34891 -2.8559413 -12.837939 10.6117 1.9047573 1.8623093 9.570306 18.679842 -13.53023 7.346751 -18.008884 -6.708352 6.4145637 -0.85562646 -12.900737 13.472566 18.337505 20.238474 30.29241 3.9241755 -8.976882 -1.5617514 15.992317 -42.805515 24.885712 29.853266 -10.079042 24.001049 21.263063 -11.387548 -14.086868 13.910861 28.102215 -5.29767 11.087685 1.2559172 31.46257 12.815949 -12.312318 1.1428564 4.0262094 9.454772 30.055473 -33.38293 -11.515138 28.435385 -23.579365 1.5580187 8.178193 0.67580867 -23.55235 6.051131 -7.40037 8.875091 16.193016 24.31019 38.852806 -8.711175 -30.051952 9.667773 -12.412989 -12.090101 18.917036 -0.38435936 22.807762 22.269213 -15.165891 12.549587 11.169733 21.996613 1.641258 4.3341465 -3.665581 2.20533 31.00264 12.408206 -18.6957 -15.649907 -3.669213 4.6249623 -13.538423 1.406647 15.191258 4.8295746 -1.9427081 -4.7320137 10.161167 13.110047 6.6832743 28.280539 1.7888125 -1.2342242 2.9970272 10.311643 10.218708 11.702597 8.928816 5.132192 -7.8972235 0.40485492 9.700668 9.1169815 9.216083 -9.791705 0.7895347 -3.5121388 5.0815673 4.9532638 -7.4472036 1.7843512 8.288381 -18.655907 1.0053207 -1.2391553 -5.783955 -7.376229 21.007545 -10.4424 -9.46242 13.880221 -12.223978 13.7311945 -35.361023 1.8803741 -17.852556 -0.08727324 -7.8065042 11.85046 8.948677 6.471316 -5.7847166 -9.68207 2.470355 1.5713847 29.224731 -4.388612 -18.168478 -8.78001 -5.7946167 -3.897838 4.2359614 -5.777329 7.9530334 8.355363 -1.1579763 -4.891761 -7.5499086 19.376293 16.151623 1.0512358 -5.090446 5.6202335 10.740159 -3.0074897 15.150132 -18.74066 -17.438639 -5.856171 3.3969696 -12.289741 -3.0005977 -8.539001 11.496016 0.3210357 10.460695 -8.147629 19.157059 -7.5147243 -10.038985 -4.037468 2.3231294 2.7424026 7.520922 33.519966 -6.438464 -9.339601 18.696394 -5.694968 -8.808299 2.7195928 -8.449566 -1.1405835 20.334509 8.447513 1.9418788 -12.825322 16.848734 13.920292 13.6578045 0.11811066 19.892097 -3.1561613 10.690055 -14.067265 5.998292 -0.5342373 8.42355 8.685095	1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
2801	-0.40733975 6.1150594 -4.48294 -1.4845377 1.7202027 -4.81252 -9.035535 2.4715512 -5.8190536 2.8831444 5.8175826 -6.36507 0.57987785 8.409359 3.9565344 -0.120998666 3.672968 1.6160271 -8.809217 4.9289474 -5.487278 -0.9111821 -1.7767506 -7.2033873 1.0422049 2.6913648 -2.1070635 8.954211 -0.99007475 -6.851843 -0.21730891 -1.4991574 1.5163059 5.418398 1.4779804 3.4323735 1.1123354 5.6255713 -1.5888603 -1.0392265 -3.8303826 -1.1060761 5.264494 -4.889824 -1.525946 -2.1479094 6.3821206 -6.2752776 0.29917806 1.1561738 3.9468515 -1.9233661 4.984986 0.9561467 -2.1199365 0.037367426 -2.5297034 -3.9383388 -4.325288 -1.3307852 -3.2826376 1.568346 -0.76125896 4.6613946 -0.42953277 1.6761923 -1.6675249 -0.9372672 -2.6757703 1.2650474 1.067874 2.4782283 0.49306747 0.28731376 -0.46994597 -2.6152873 -0.5065716 6.05456 9.407771 7.1333623 1.9627302 -2.0127826 -0.06694272 2.2501736 0.0052834153 -1.688252 2.9760294 -1.069369 10.471828 -3.3718996 0.21718855 -3.3321416 -1.9774281 -0.03359951 -0.22699898 3.5863466 -4.191183 0.21539845 -3.4990582 1.9506633 -1.9223303 -5.415938 -4.437582 -0.04886099 1.0825905 3.2853477 -0.10231531 -4.232567 -0.5142517 4.0084395 -3.9076757 -3.3548691 -4.78086 -4.8717594 6.2438064 -3.5055995 1.8139184 4.073865 -1.0603738 6.653002 2.567241 -0.42594352 -4.098117 0.8121437 7.2043014 -9.402334 6.1613073 6.3689666 1.6532451 4.915776 7.614819 -2.129838 -10.08187 3.43432 7.103258 3.9880378 0.3042163 -1.780952 2.5319707 3.3484468 -5.1679673 1.5285401 1.6502757 1.9287363 6.0698237 -5.9835143 -2.9083486 3.2468095 -5.8362255 2.3729293 6.5720773 -6.7431936 -8.663956 1.8378404 -1.9654812 -2.7049177 3.2469225 -0.6709137 1.7041584 -5.2078357 -1.2051172 -0.73368627 -9.027967 -3.2474332 2.3985577 -3.394579 8.992807 5.933502 -1.5329595 0.05624953 -0.6422653 -0.86069655 5.3571706 0.95061374 3.2501194 -5.001146 2.4454575 1.122684 -9.253786 0.25007656 7.3797145 1.5357363 -5.151829 -1.8263836 4.7578297 -0.18581237 -6.0043283 5.2719836 -4.4808106 1.3448284 8.477524 -0.5308482 0.13101465 -0.8398504 -3.7397838 -2.321383 2.1384656 -0.80496216 -0.54906696 1.3125207 5.934081 -8.683843 2.4181304 -0.6808477 2.898449 0.8333582 0.23790649 -1.9996057 2.3155913 1.746667 -2.4765832 6.969849 4.3449373 0.62002033 5.907884 1.0918725 -2.3885312 1.7228187 -3.007799 -1.7641938 4.1560802 -8.750351 -5.804208 -3.0582476 -6.7096834 -1.4332409 4.4577208 -4.369146 1.282214 -2.639081 4.454515 6.8263583 2.7555404 -1.3001668 -1.4004009 2.206257 -1.8033514 1.1554121 -0.47771376 -0.051989075 -1.0390611 -7.405793 -3.8778403 1.897892 -4.1681566 -1.2425426 6.0370216 1.7069622 -5.153453 2.2949414 3.4973063 5.9144726 5.8992624 -0.04488653 -4.237752 -2.206772 4.6868544 -3.8589413 -0.32772434 -6.561756 0.5308122 -0.26981384 -4.6491537 2.5114942 -7.3820376 -1.1808212 -0.96396303 -0.92610097 2.752689 5.408465 0.107390165 -3.859005 0.2602079 9.473558 10.511451 -5.123826 0.37062144 4.124389 -2.2036035 -4.376436 -10.49772 -7.451747 -5.2787967 4.5968995 2.642271 -2.2680686 4.4589314 -1.6921773 4.3740077 1.7307205 0.7975543 2.1091082 7.224695 -3.354313 3.258765 -5.951172 2.9687815 2.7163334 2.895277 3.214636	Clomipramine is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as a serotonergic antagonist, a serotonergic drug, a serotonin uptake inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an antidepressant and an anticoronaviral agent. It derives from an imipramine. It is a conjugate base of a clomipramine(1+).
3084375	3.15835 3.64261 1.7443564 -9.073023 3.521154 -4.9238725 -2.8747122 9.035275 -8.567452 5.270527 7.2832336 -11.650906 2.044462 -4.61873 -2.805158 -5.650664 -2.8512285 9.294541 -11.568948 -2.7265997 -6.865897 -3.8819165 0.6701182 -18.681551 -2.951846 12.1397915 0.24348408 11.7923765 -8.003 -5.9103665 1.7564248 -6.5224953 -0.74584395 7.45162 9.488474 8.732729 -8.074911 20.371029 -3.841925 10.156521 -2.711623 -15.136992 -0.70284325 -2.0871294 -13.449032 0.08762221 -3.8558385 3.9639606 -0.870615 8.552778 9.328333 5.2893634 8.501647 7.1967034 5.856797 -11.38023 1.1930733 -2.7846844 1.8420297 -3.730645 -3.319958 -14.823035 0.29992396 17.591639 10.219194 0.80055255 -2.7926512 -1.5430387 4.5937047 -4.5481434 -0.7985679 -4.64214 -4.783028 9.559775 -2.3102489 1.0613558 0.55098057 7.8225393 1.5655245 1.291471 -10.099526 -2.3796957 1.6292925 9.79158 2.3530493 -0.028633045 4.955367 3.0635593 15.841265 -8.633374 4.2698636 11.204017 9.064047 -2.7930627 1.2306501 -3.018743 1.3378627 -0.7313669 8.546546 11.796282 7.584416 7.636562 -6.5696244 -0.008873239 -13.004822 8.604621 3.6211486 3.1501157 6.5561686 12.307835 -6.769777 10.055037 -11.255639 -2.3783154 1.4811242 -1.7179592 -1.4719268 5.322501 8.552969 14.184931 16.650417 6.6074934 -9.775286 -0.93087816 4.9991293 -20.829632 8.542606 13.700723 2.3669086 7.645463 16.454697 -11.504518 -4.3951797 4.9465017 7.984268 -4.432582 8.297148 4.2251883 17.261347 -1.8085796 -10.134709 2.4436026 1.0107769 6.73344 14.333304 -19.813185 -7.888914 15.525429 -11.736836 1.233162 4.9811187 -0.6889718 -8.371649 3.801442 -8.475076 5.68838 7.558834 13.682248 19.944904 0.13753474 -12.484729 4.208047 -8.113225 -10.2668915 11.356779 3.2376115 5.731369 14.149599 -5.4344425 10.063928 5.5767326 11.992456 -3.054833 0.8551452 -3.713737 -1.3107121 18.023024 5.2868757 -18.381643 -18.706657 1.5351926 2.3353312 -5.613242 1.3524492 10.139519 6.536344 -2.8931346 0.29462752 8.016228 12.7304535 2.561184 17.546598 -5.184995 -0.4813403 -1.3340882 2.7500706 0.107026935 10.150456 8.491551 2.9673743 -10.5665655 -1.752596 4.932613 3.847068 2.6772752 -12.137089 1.1304444 0.68682325 -0.2694354 -0.1765246 -6.920224 -0.8365973 8.954157 -14.500909 0.2076093 -3.635551 -9.806979 -2.1639984 11.731301 -6.2641397 -5.572801 8.556588 -7.22249 5.998756 -25.18242 3.8391547 -7.175244 -1.1850971 -9.899413 11.564342 -1.5005527 1.9869606 -7.968851 -5.3029523 0.26065296 0.5960362 15.417427 0.2251158 -5.1702275 2.4647949 -2.7182453 -5.785701 5.351741 -3.5774355 3.7101593 6.612317 4.1701517 -3.7637224 -5.887296 11.823104 7.6727977 -2.654571 -1.4553194 3.909337 2.027687 -4.766589 7.918208 -11.485365 -10.379548 -6.070379 1.3579562 -7.7425838 -1.1431613 -7.0097113 7.3502383 -0.58882475 1.259989 -11.010052 11.02412 -3.1601176 -8.807003 -6.692959 0.8891092 3.1658392 -1.3603369 15.618909 -5.978495 -5.932268 11.497538 -7.367417 -8.486359 -2.6040866 -5.5893435 -4.4054008 11.854458 6.0633245 2.4840832 -0.3560843 9.019356 9.65944 10.349668 3.6383936 6.822749 1.3178912 4.8425503 -8.494901 9.358272 -1.0235196 5.8640065 7.023933	Triacontanal is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of triacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a triacontane.
13917464	3.5999806 6.6870074 1.8896966 -3.1559906 4.4798365 -5.649978 -1.7275797 4.0168195 -1.6933494 3.1765835 7.371248 -5.2197948 0.8215323 3.0484686 0.19437908 -4.19389 -1.0799313 1.8737981 -11.67526 2.3048735 -4.7180023 -6.5566072 -2.0349877 -5.2047243 -6.239518 3.8445156 -0.7107385 7.568342 -4.4072537 -7.548259 -0.67980313 -4.4101615 -2.765384 4.2595224 6.6034803 5.2807574 -1.278508 11.396423 -0.91177 3.3012023 -3.8061888 -2.0325308 -3.0186582 -4.182593 -8.427647 2.0255551 2.9227762 0.20206146 0.20183514 1.4572958 7.842701 -0.20295244 5.816196 1.2089401 6.612984 -4.825464 1.5656118 -0.8266422 -3.420188 -4.7907057 0.7578166 -7.8295646 4.510665 7.9586287 1.586498 1.864715 2.5272791 -3.1191664 4.714769 -1.5961094 -0.18332902 2.366542 -6.0134134 4.216154 -0.51981044 2.3997016 -7.0415435 4.2070875 1.7520856 4.670688 -3.5174837 -1.3097258 -0.58977395 3.0677474 0.21241975 -1.2725422 5.7970886 4.927608 10.05891 -2.324565 -1.9443713 2.5026267 4.3792067 -1.4457093 -2.820974 2.8336675 5.904587 -0.73329 4.9365273 3.7133057 4.909213 2.9772148 -2.3391812 -1.2455249 -8.133961 0.628819 0.27822548 -3.7278202 3.017209 8.933476 -5.933639 -1.2030072 -8.501614 -0.9774682 5.38696 5.4700117 -2.2081857 2.2110968 3.743176 3.948 9.127492 0.30392346 -7.4966106 0.13368972 2.919343 -15.378707 10.062994 10.815234 0.59224063 8.032232 7.053595 -3.6208482 -5.514525 4.409767 6.758375 1.8119272 3.3385074 1.84961 12.103823 2.46099 -4.3906965 0.74495804 -1.1749991 3.3121905 11.473315 -10.814472 0.3857202 10.0463 -6.9051924 1.6435771 4.2965627 1.1613269 -10.368794 0.8828267 -3.2456775 4.405361 4.4725046 9.74389 12.38359 -2.205359 -7.3227677 4.306555 -6.3961663 -5.5605803 7.450663 -2.6846955 6.289649 6.8961177 -5.452747 5.7667933 7.537426 10.464845 1.5274277 1.2669868 -1.7122029 -0.7354793 14.786406 4.8849797 -4.523016 -8.41939 0.84610134 1.9680045 -5.5634885 -3.7444956 5.315407 2.366015 -3.4908264 2.716431 1.5131028 3.976298 5.2247005 11.478572 -0.2902251 -1.5229062 -0.08727834 -0.5357245 1.5426084 4.33966 0.23693351 1.1105777 -6.179657 -2.0633357 2.4476516 3.3215172 4.057832 -0.290316 0.0871292 -0.37913752 2.5263689 4.0903497 -2.7246652 -1.762497 0.458934 -3.8998237 -3.0702748 2.3348897 -2.6315756 1.9686174 9.312574 -1.5608306 -2.2852423 3.728009 -3.745175 2.503737 -11.12555 -2.828628 -4.336412 0.8996386 -0.99403435 2.3179526 3.814922 4.754113 -2.8365145 -5.832627 3.5136027 0.20592548 8.8877 -1.4720273 -5.5659714 -1.5846486 0.6726955 0.8812562 3.366034 -4.238732 5.678241 0.51221037 -0.3044818 0.22884054 -0.17769888 3.6360593 2.257346 3.871648 1.9270391 0.026504591 0.44992 -0.79634595 3.3024998 -5.3759007 -3.2959533 -3.0809448 4.1830664 -4.0689225 -0.34566116 -5.4656053 8.356011 -0.07280059 0.8602805 -3.656931 5.0119185 -3.3272407 -2.4369574 0.14916882 4.3553057 0.13042347 6.5375295 8.22217 -1.5631151 -6.1160116 3.8568835 -1.56448 0.25182652 -2.700104 -4.1455774 0.19044948 6.762457 0.44489366 3.529249 -2.5637074 3.3593214 0.6376308 7.9449177 2.8455906 6.551648 -4.297038 5.2684703 -7.0220237 -3.6545641 4.287377 3.8818545 5.2921743	1-hexanoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as caproyl (hexanoyl). It is a 1-O-acyl-sn-glycero-3-phosphocholine, a hexanoate ester and a lysophosphatidylcholine 6:0.
72193699	5.283637 21.030357 3.9343536 -7.7939057 6.555725 -27.172224 -1.9611037 17.30285 5.4442215 13.543147 14.56378 -16.01101 -0.9804552 6.862624 5.0476274 -9.455512 8.550219 0.0378307 -35.42956 15.3043375 -20.352734 -20.384455 -19.723074 -19.858942 -16.256521 8.967105 5.398426 19.651863 -8.703295 -16.375147 -1.3036842 -1.8128127 4.924229 18.098904 19.352888 9.998329 3.097328 23.184399 0.5514717 6.831519 -14.175146 0.70244944 -4.746457 -8.326916 -22.894464 0.35324484 6.691272 1.1763059 -3.4219594 12.129061 21.80852 0.56969154 13.362831 13.710304 19.791359 -5.6517363 2.7550757 -1.1832681 -7.352027 -13.676969 4.425842 -14.845827 12.124859 18.971704 -6.123288 -0.7734575 6.33123 2.4948232 7.1263647 4.1551027 2.158265 9.398519 -22.48384 10.462415 -1.3948473 1.4484655 -19.932253 9.994201 6.1443624 7.752489 -10.121225 -12.292948 -1.5015892 10.868359 3.4272258 -3.480335 11.49528 8.515512 18.078207 -11.672208 -4.6923223 0.26364872 9.125663 5.7481713 -6.151414 -0.9681484 15.427089 -4.1529765 5.730116 3.6620595 11.318903 9.014484 -14.13965 -3.7315621 -3.5798807 -1.977608 0.46563214 -0.74586374 8.374935 24.248316 -18.446281 -3.191516 -14.921233 -2.670152 13.617044 -3.1516252 -1.9752461 3.6717424 13.037404 16.347897 19.13992 -0.6516715 -27.304567 -1.8382467 11.706435 -24.458109 31.070005 17.68225 -4.4420743 22.001236 15.815737 -0.3194589 -19.651083 20.967607 29.582916 0.12078093 8.242122 1.0903877 32.96214 17.170921 -2.7629611 -5.110521 4.3977237 19.317228 30.664007 -27.833939 -9.010213 28.684467 -25.775805 5.213046 17.63036 0.15971315 -26.136023 4.4349103 -8.898051 7.434107 23.249924 23.482168 28.735353 -13.128406 -19.160618 1.8206457 -23.465446 -11.812238 9.686598 -12.558012 33.418617 14.389075 -17.885868 -0.40119904 7.6190915 13.34424 13.930602 -5.8839574 1.018831 -6.393777 29.424374 11.765475 -5.4852076 -7.232424 3.6354423 -3.9631958 -9.8609495 -0.72585046 18.409126 3.7119744 -4.2532806 -4.0109763 3.3261347 0.8468673 18.622938 14.868641 4.0870075 -5.800864 -6.4513607 8.139365 4.7657204 -0.7290662 -1.283415 -2.898226 -12.330799 -10.845325 13.657056 17.909096 2.5316212 0.72487205 3.344022 -2.645727 12.427417 14.319988 4.362099 5.0080247 1.7017685 0.4321931 3.5338507 11.601384 -9.453053 6.373091 15.9289665 -1.8469034 -4.398928 -4.9283385 -11.014296 11.037754 -21.338669 -8.940758 -7.032822 4.4690223 -1.0386957 -0.4273444 0.37518084 12.9126215 -10.239845 -7.152391 -0.9655351 2.683454 21.093296 -3.705665 -5.9983788 -5.255807 6.3968024 0.025780208 -2.4032996 -5.1229362 12.82731 -3.8610666 1.8304493 -9.350903 -5.5253186 -0.2617463 17.75565 8.2587185 3.4202833 1.0091692 -2.969752 7.4844117 7.5277042 -22.352987 -6.790904 -4.988154 -2.6999378 -13.439454 -4.1737595 -3.3106155 6.921735 -3.6535196 9.462893 0.8259571 10.339795 -9.071288 -2.3477235 6.4285207 15.636177 0.19024652 22.480696 8.919666 -5.9380245 -14.836419 -0.63934016 1.0911533 -1.0665029 -5.319667 -6.8975363 -0.9975746 13.859603 -10.003585 0.9134646 -6.7843714 11.799007 -5.1669197 18.25343 -5.140009 16.674726 -6.1297 3.0138974 -20.080313 0.15129581 7.754813 9.826349 9.966101	3-oxodecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxodecanedioic acid. It is a conjugate acid of a 3-oxodecanedioyl-CoA(5-).
115255	2.5142984 7.8948755 -1.3880224 -1.6564574 -2.694417 -13.692685 -4.6157427 -0.48969758 5.6768856 4.785982 4.780091 -7.0719004 -4.4861956 12.768962 3.870963 0.41234916 9.280514 -3.2289138 -15.24307 10.149909 -7.758891 -9.6336155 -8.634464 -5.896932 -6.708768 2.6823978 -0.17474337 13.001431 -0.096062064 -4.5020814 1.4268621 1.7156779 3.769883 8.259722 11.887197 1.0052397 -1.7438751 6.5802135 -1.1664867 0.20032269 -9.669065 4.088165 6.1252356 -2.4922523 0.265997 -4.0168333 4.15097 -1.4221966 -2.863858 10.942668 7.1196275 -3.1618617 5.9801264 0.6742395 6.272245 5.772583 -3.2363434 5.3584933 -3.113882 0.6007418 2.9040883 -4.683141 -4.3747206 6.4289126 -4.6056643 -0.42190984 2.4232106 5.203817 0.6017662 -3.668025 -1.3109807 4.737129 -4.697787 0.20706224 3.2931695 -8.631969 -10.212889 12.714286 5.859628 7.1647863 -3.8282638 -7.2287035 -2.329763 5.9370475 3.9443898 -6.736568 3.8087919 -2.1871676 12.545243 -6.684994 2.100439 -4.7931314 -4.768366 3.5309508 -2.246496 0.82188404 1.5483655 1.4433784 -4.6602006 -2.6437042 2.7461908 -9.650952 -12.3653145 -0.013895094 10.062478 4.25172 -6.0097103 -7.5118504 -3.4310827 6.867441 -8.017035 1.5673537 4.897374 -1.764472 11.879925 -9.233278 -0.15204655 2.2188478 7.892359 8.806209 5.366487 2.5776105 -7.778069 -5.203653 10.72378 -15.365258 13.688803 7.373598 -8.514586 8.433355 2.768953 2.9550269 -12.414936 6.287768 16.84207 6.588484 5.7227764 0.53246206 10.3919115 11.570775 -7.700557 -0.63435626 2.2284224 5.8532543 10.305256 -6.336719 -7.6197567 7.963494 -7.633153 2.5042522 4.4246254 -2.329188 -9.876915 1.7433957 1.2954398 1.3724267 12.188016 3.2439327 9.401626 -7.2145243 -11.476069 1.6358184 -8.813501 -3.026223 -2.8168497 -4.510511 18.446566 4.9729776 -6.6971145 -3.6057968 0.9660041 4.3840184 6.1192884 -0.87169796 -2.0964348 -2.1888716 3.9858956 8.720357 -4.307525 4.1275744 -2.4118047 4.101554 -11.986713 -1.40533 5.1879587 -2.3825166 -1.6776869 -2.5259087 0.6893386 0.9898621 9.659356 3.7350378 6.0225034 -0.6866607 -1.8469425 2.8711529 6.6677566 0.1320734 1.1323906 1.6098143 3.5330522 -3.7210758 6.2734632 9.513463 5.1286807 4.643118 0.3302935 -0.014181428 1.7410076 7.2613196 -0.18008581 0.8764527 -4.4959607 -3.4701567 3.634197 5.538996 -1.1211591 -3.0947478 0.0125559615 -2.1304624 4.059058 -8.764125 -6.0208745 2.4238424 -2.3605835 -8.862589 -1.759136 -0.062334865 2.0072925 1.3124307 0.8628523 3.6743147 5.5762997 -0.81302303 -1.8813896 3.012818 5.139987 1.2071991 -4.5035586 -6.1810064 -5.5268035 -6.6760497 -6.215865 2.3082645 -2.0989957 -2.027622 3.859671 1.4679937 -3.1420543 -4.2598987 3.9163864 5.021837 -2.2894459 3.9689398 0.14544898 8.202579 5.9702115 -9.803958 -0.36130285 0.33279175 -7.9598703 -1.6600417 -3.598224 1.9455202 -8.869883 -5.8060613 2.240028 -0.34466046 6.4392266 1.2611595 0.05727403 -1.5502532 -1.5023346 9.8768015 13.506808 1.7309097 -0.5301635 -2.2613997 -0.7710448 -3.3751338 -9.266138 -8.604298 -0.5790212 2.97862 4.799403 -9.990632 -7.41366 -3.1769238 12.556852 4.115744 1.9306183 -4.1977763 16.148205 -1.1363127 0.3072793 -12.498801 1.5520188 -5.710087 4.054594 6.711741	Estrone 3-O-(beta-D-glucuronide) is the 3-beta-D-glucuronide of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an estrone. It is a conjugate acid of an estrone 3-O-(beta-D-glucuronide)(1-).
8758	-1.3576658 1.1025543 -1.0811086 -1.7237926 -1.4384761 -4.4000616 1.111611 2.6496272 -1.728544 1.9262059 0.022058927 -3.6814468 -0.20497552 -2.6276345 -0.10996313 -2.5099208 2.1188319 -1.0865307 -5.0393476 3.0700707 -1.5813612 -3.1521425 -1.0225306 -5.4875407 0.17275617 2.4417913 0.72669464 2.9208345 -1.1776409 -5.8335648 -1.8990676 -0.21483304 0.16157974 4.0980473 0.6673295 3.7178986 -1.203963 7.7693667 1.410574 4.903949 -4.075796 0.7768994 -1.584826 -2.1719978 -3.2405581 2.6522543 0.30071235 -0.7996824 -1.546544 2.6358113 2.5363147 0.019133925 1.1629407 4.2039766 2.6418092 0.57835346 1.7560735 -0.1975002 -0.037215665 -1.6600199 0.26383728 -3.153487 2.4150138 4.2639074 -2.727625 1.1558342 2.2913985 0.46150482 1.3377838 0.3538655 2.5989947 0.99074304 -4.0920205 1.718324 -1.922663 -1.9576577 -1.2448564 0.66096556 2.7585232 1.951209 -1.7753077 -3.5542037 -2.0742283 2.260566 2.7941554 -2.5203238 -0.78236884 4.9328895 1.7750908 -0.5715048 -1.0198644 1.5078162 0.21463601 2.1690488 -1.0382658 0.7268977 -0.026868343 -2.8691578 1.0856111 -0.35774952 1.189982 -2.3370988 -3.4408388 -2.4301493 -3.1533318 0.2635388 -1.9927235 -0.016710259 -0.66998845 3.205189 -2.449096 1.108371 -4.2109466 -1.6680796 0.3894851 -0.7826664 0.6801322 4.3819084 -1.2445968 3.7889557 2.097217 0.6736661 -2.4018805 -2.1043139 0.39588135 -3.863981 3.9881496 3.8238337 -2.3527467 2.1829157 4.129972 -1.3071724 -4.3632383 2.9682703 4.8762465 1.5521394 -0.10774842 0.23585466 9.619128 1.0336968 -3.3359644 -0.2097686 -0.5857771 1.9665295 4.323867 -6.435241 -1.8702664 3.0332677 -1.2691224 1.5937256 1.8556302 -2.029407 -4.641417 0.7664836 -0.9426694 1.3644736 5.805935 2.6708276 5.259222 -0.5617325 -6.9311285 0.04060356 -2.4860613 -1.9470024 0.55877095 -3.3300524 7.1533585 4.2226677 -2.6095045 2.4748008 1.7105926 0.44172636 4.314308 1.9142308 0.37427717 -0.3714133 7.8193884 4.3163104 -4.89077 -1.5401112 2.3425314 -2.6714363 -5.623323 1.3112301 3.034298 2.1363938 -4.078643 2.618856 0.3873915 1.2884011 5.105426 2.8649273 1.4106379 0.26400134 -1.151098 1.146142 4.3451757 2.5721068 1.5310906 -0.80502963 -4.507522 -0.5813788 0.124831975 3.5361967 -0.38827166 -2.5090828 2.903915 1.6105957 -0.16723174 3.0841181 0.2563281 3.20638 1.8902476 -2.3675027 5.537327 -1.5336882 -3.890618 -1.2721999 3.983731 -0.013149992 -1.79039 2.9161544 -3.473981 4.6886687 -4.790016 -0.3920516 0.24532214 3.9613817 -1.2104262 -0.59069735 2.6959498 1.7130132 -4.1933117 -2.1164951 0.55509305 2.8268442 2.1992717 0.24933286 -3.601631 -0.10838844 1.6520344 1.3037399 -2.5991786 1.5594386 0.45319283 -4.7938814 0.8612169 0.4979155 -3.3397558 -0.7050142 5.716669 -0.5201554 -0.98578405 1.2233394 -1.1468433 -1.3195772 4.1510663 -1.6665465 0.20607218 -2.3566287 1.9439232 -4.8310213 1.5655861 -0.0746439 -0.06107223 2.0405407 2.9531703 -2.286673 1.8476919 -1.9395474 -1.9774895 1.954569 5.2616744 3.5445614 3.9134877 1.4313143 -4.2665133 -1.7100548 -2.328372 -1.8773446 -4.038658 0.09307724 2.6305969 -2.4655936 0.78175926 -1.2425247 2.8369286 -0.34904125 2.3937335 -1.29689 4.783482 -3.0544028 3.4710226 -1.5345644 0.04972668 -4.6383414 1.0536612 0.66773707 6.786226 3.059568	Nitrilotriacetic acid is a tricarboxylic acid and a NTA. It has a role as a nephrotoxic agent and a carcinogenic agent. It is a conjugate acid of a nitrilotriacetate(1-).
11527	1.281873 1.7650945 0.3721826 -2.1040435 0.491803 -1.3845989 -1.8012764 1.2535428 -2.9172766 1.3207574 2.6868517 -4.3612275 0.19667193 -0.22050908 -0.7430582 -1.4372593 -0.7145299 0.20450294 -3.264315 0.25192758 -2.7326787 -1.8887079 0.7696444 -3.966515 -1.0380607 1.2343246 0.2765301 2.631412 -2.0349598 -2.5032794 0.7318392 -2.2726765 -1.8926494 2.6050005 2.6570194 2.0981174 -1.2837284 3.6676602 -0.81070256 2.1662505 -1.095581 -2.321178 -0.41905522 -1.0769063 -3.1219783 0.013830304 -0.7496511 1.1004857 0.78938097 3.3077083 1.9205241 1.2983422 1.4552513 1.937265 0.77038956 -1.6450412 1.7039052 -0.21249832 -0.66489255 -1.5457078 -0.6203708 -4.715482 1.9665939 5.1972876 2.4188175 0.13570544 0.5552058 -1.1894749 0.3156461 0.103324145 -0.5113541 -0.28710973 -2.3314161 1.3314223 -0.73133063 0.6958619 -0.115256846 2.43909 0.7198653 0.42310944 -2.1137035 0.3202941 0.5369941 2.7515912 0.99037904 -1.313661 1.8902109 0.46912906 4.849158 -1.3151097 0.94474584 1.7630136 0.6653209 -0.8973851 0.74328774 1.3163499 -0.087685995 0.65189844 1.5732217 1.4994912 1.5901093 1.0375403 -1.982288 -0.6715425 -1.7446836 1.753764 -0.22022693 1.6072818 -0.41856244 3.035326 -1.892582 -0.16377068 -3.274827 -1.193395 0.44689146 -0.1110484 -0.6274378 2.58224 2.3643024 2.5358427 3.3617969 1.4539366 -2.083639 -0.095758975 1.0323656 -3.5078843 2.4930503 3.6013744 -0.23418894 1.6107825 4.4555907 -1.3850894 -2.7435737 2.2201314 2.303598 -1.1209842 0.84237885 1.2277278 4.5884957 -0.05493723 -2.7515004 -0.152073 -1.1955118 1.5495423 3.2646494 -4.7412395 -0.93089765 2.3070526 -1.9022923 1.4211423 -0.30961582 -0.09151235 -3.718705 1.6407193 -0.94676346 -0.069973014 2.0363922 3.3362608 4.2480197 -0.6836266 -3.1465895 0.50959915 -1.8136685 -2.7980566 2.5864687 0.1812265 2.8927112 2.3590074 -2.1647215 1.9752517 1.1268029 4.5578113 -0.5375441 0.7418023 -1.6446719 0.116973594 4.410724 3.0129352 -3.5393958 -5.417654 0.31837773 0.746503 -2.2627468 0.8468509 2.9210756 0.95354193 -1.308296 0.63186294 1.9628663 2.8904088 0.026399672 4.436767 -1.2883302 0.19151825 0.84545755 0.21864559 1.0569396 1.6759752 0.9441167 0.6977773 -0.4264762 -0.4299174 1.049356 1.6261213 0.5148405 -1.6575133 0.05046895 -0.3816309 0.4138221 1.2069107 -0.78390855 -0.35766676 1.6430583 -2.2137823 -0.1732614 0.46176785 -1.7855574 -1.3825941 1.709964 -1.8420299 -1.3665136 1.4334364 -1.0441324 2.0422082 -6.3788033 0.66458225 -1.9957342 0.7493679 -2.0365586 1.863975 0.35339862 0.7246877 -0.81019527 -2.4002302 1.9307508 -0.016532704 3.5348258 -0.24946974 -1.7707083 -0.49912888 -0.6532905 -0.015881367 2.2950118 -0.6752585 2.2944193 1.0341811 0.36315036 -0.93568724 -2.0495605 1.6588942 2.0097651 0.42295223 -0.44514668 1.0259055 0.16808084 -1.458848 2.1525064 -0.9531431 -2.0255222 -0.75588727 1.2612667 -1.1735828 -0.9596368 -1.6812445 2.3943586 1.057265 0.699407 -1.9332702 3.4057662 -0.49280575 0.3385027 -2.5502753 -0.5034139 -0.05705553 1.2939206 2.2243884 -0.77392775 -0.6405554 2.9305716 -1.0113868 -2.1044016 0.23085654 -0.28421104 0.9618399 3.612302 1.2549866 0.5042872 -0.76943505 1.9743326 1.220937 2.7295904 1.3605988 2.9967914 -1.896672 0.2428731 -4.364564 0.5472201 0.39210492 0.20933668 2.2272565	Octan-3-ol is an aliphatic alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a metabolite. It is an aliphatic alcohol and an octanol.
785072	0.021266181 3.458385 -0.9160814 -1.8493191 -0.18059312 -4.4904046 -6.003891 0.7467948 -2.838714 2.044001 4.6411905 -2.8201675 2.4599838 2.5334036 0.89484763 -2.3308353 3.2704315 1.3615642 -7.8358 3.5601914 -0.34322008 -0.5452548 -0.47942308 -5.498447 -1.6674385 -0.6815275 1.169398 5.2470703 -1.7944343 -4.286736 -0.65512204 -0.63232374 1.0707309 2.4639287 3.3226428 2.336537 3.3640747 2.0776312 1.8038049 -0.4729969 -1.3977857 0.78946173 -0.15684429 -2.3386657 -2.5347567 -0.489203 3.098893 -1.993561 -1.2535971 -0.70583785 5.134394 1.4629163 0.3358307 2.1243207 -2.7835212 -0.9332455 -1.5699334 -1.0440091 -1.3997703 -1.598123 -0.6491331 0.2544911 -0.019017646 2.5075576 -0.95103467 2.6603968 -0.045509286 0.08792785 -0.11035004 0.6175148 1.9059013 2.835901 -3.3543854 -0.3650766 -3.4639022 -0.13755065 -4.2962055 2.912101 3.9864163 5.6261435 0.7269393 -1.8418884 -0.29812947 3.6455474 -2.1532745 -2.0327008 -1.5968194 -1.80586 3.6765118 -0.28720212 -1.093332 -4.835621 0.52956516 1.0865926 0.59789586 -0.34912595 0.3215891 -1.5794163 -4.5379114 1.1519432 1.4655881 -1.2775985 -2.11318 -1.0816125 -0.54136366 2.0740263 0.86661303 -1.1846912 0.73304605 1.1333487 -0.16854231 -2.2629552 -3.3517578 -4.4803724 3.211883 -1.6664269 0.62098926 4.2475204 0.72538763 4.177898 2.2101557 -3.1173904 0.048834115 -0.9328549 4.393847 -3.8861287 3.9193537 3.1540139 -0.8205836 1.0276085 2.0678248 -1.6382132 -4.960992 1.1381911 4.062048 1.2848902 -1.2897742 -4.2164707 1.9923478 3.600505 0.085710384 1.1771626 2.2892065 1.7670808 5.1346745 -5.6662765 -3.8718405 2.149878 -3.7623346 -0.02422233 3.2353342 -3.5343735 -4.7863474 2.0029664 0.7523052 0.049081624 -0.23306839 0.7709818 1.476218 -2.995908 -1.3393161 0.5856746 0.12902784 -0.5662315 3.2691867 -1.9561632 5.951528 3.858124 -0.8045698 -2.249011 -1.6333581 1.6872811 3.7924058 -1.6466224 1.6000777 -1.3571146 4.3198586 -1.4345757 -4.3473454 -1.0308754 4.3446 -1.6001121 -2.9568286 -1.5944759 2.0320354 0.5293911 -5.37756 0.39174092 -1.1848481 -0.37384146 5.705226 -0.072013944 -0.35712218 -1.6256325 -1.239485 0.05532507 3.327475 -0.1701723 2.2641802 -0.38790178 1.769254 -3.0579803 0.8145282 0.44871387 0.09910036 -0.44990164 0.896312 -2.7822206 4.2037106 -0.5068509 -0.8291623 5.8607516 2.4925895 0.21171415 4.951752 0.908226 -1.4608569 1.2870921 1.2018509 -0.87266386 1.782852 -1.2780358 -4.34492 -0.9573126 -2.8380294 2.9887807 1.2280989 -0.6102731 1.4025174 0.54584205 0.51098377 6.0158315 0.18023549 -0.695181 -2.1547818 -1.1820796 -2.2709634 -0.6127926 -1.8614175 -1.2677933 0.27733487 -3.6350682 -1.1480734 -0.27644378 -0.0512216 -0.51158106 0.9073665 -0.46444938 -3.444907 2.500374 1.2096363 3.6211724 3.2536519 -0.16435844 -1.9777195 -1.2441314 3.9674683 -3.363152 0.76011884 -4.0965796 -1.3206671 -2.488788 -3.9450076 -1.1512333 -2.9665253 -0.35921553 3.0587919 1.3272486 1.3851452 -0.009162962 1.3641917 -1.3962147 1.8422652 7.00084 4.198092 -0.8419996 1.208518 4.96583 -0.787092 -1.2180037 -5.922503 -2.4598424 -4.1154385 2.7486255 0.931324 0.24302167 2.3729742 -1.4045309 1.9522618 1.2608924 2.071862 1.3900884 2.9268045 -1.0822979 0.82647485 -2.631942 0.2993429 2.2264574 3.021448 3.4260666	2-cyanocinnamic acid is a cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring. It is a conjugate acid of a 2-cyanocinnamate.
71296136	-1.0261545 11.294259 4.3066826 -7.872254 -5.5597267 -26.373114 -0.4958486 4.389074 11.488149 12.941174 3.7637286 -9.472286 -5.367654 13.562761 8.350593 -7.3262005 16.182026 -8.650686 -42.22648 9.850583 -7.948071 -22.910236 -14.698689 -16.06521 -18.196903 1.4679321 4.895197 23.216286 -3.625844 -13.21105 -0.35204345 -1.2640182 5.924968 14.793611 30.718975 5.134995 -4.4808235 19.071823 1.5779023 2.8974552 -11.364293 1.0633537 -2.2627575 -5.166627 -10.653631 1.590239 -0.7693089 8.232269 -2.1047704 29.904753 15.288275 -4.9046097 19.223454 7.278405 23.86293 1.6858201 -7.3293386 9.232162 -4.4270005 -6.7518497 8.63011 -15.621183 0.58553505 18.82946 -9.228034 2.800917 7.2163496 2.4645274 8.619812 -10.341337 5.9501166 9.864081 -21.871351 10.369441 -1.8669231 -6.3926015 -27.242825 18.446281 2.5770097 1.7678298 -17.162373 -8.414083 -6.502027 9.128906 8.885259 -2.8528452 10.952411 3.037353 15.921456 -7.8542247 -3.5041897 2.252516 8.258011 6.134651 -1.4660115 -6.1717257 15.164243 2.7384543 5.3319626 -4.3034816 15.496281 -1.7279577 -21.207464 -4.5912294 4.144716 9.717316 -2.2139492 0.47919348 6.6027193 11.520287 -11.293517 8.071359 -6.279871 -5.81872 12.014601 -13.527116 -9.515142 8.728184 17.64092 18.511774 19.07007 4.0211387 -7.3062553 -3.577486 6.937812 -38.223755 26.290909 16.713863 -17.451736 18.330536 5.32452 -1.3703783 -22.62729 23.936934 34.468502 5.1208816 5.3332653 0.80660516 33.667854 22.96514 -17.686466 -0.16876818 3.068283 11.002479 32.86034 -29.649494 -14.1179495 22.81393 -27.917576 5.836544 6.987068 2.713411 -23.88599 11.652376 2.2330415 7.702639 25.551832 23.353485 37.97787 -10.693542 -34.129322 7.0883555 -11.447501 -9.911692 6.8428383 -2.8227594 37.950245 20.11959 -17.563995 2.1343324 13.800143 23.35856 7.381243 -0.19339278 -6.869432 -1.7725053 26.380272 20.896233 -8.740661 -5.4144635 -9.820849 0.89993805 -18.417078 -0.10785771 10.184692 -2.7007017 -2.9337246 -8.840095 3.7892172 0.6282117 10.929079 18.148737 7.2391768 3.8987463 4.0784464 11.539243 9.6315365 1.9533983 5.756035 6.5430017 -3.440579 -0.5835082 11.361515 20.49549 2.9401312 -4.6412177 -1.9151385 -2.9832582 2.210943 10.318309 -1.1951263 0.81499636 -8.706993 -14.154152 -0.84532285 8.370474 -1.6265985 -1.6810796 15.507945 -7.617605 -2.9529297 7.7095675 -7.5137844 16.375566 -19.173536 -6.4636755 -16.444958 6.445782 5.689084 6.6950884 3.511717 5.2400074 1.751686 -4.8799915 -1.0789546 3.0830898 20.762104 -5.659226 -21.651558 -15.424162 -5.3091717 0.7097222 -1.1096643 -5.9316177 9.416485 6.180705 1.8173281 -9.226028 -6.8565025 2.8568888 8.483327 5.729108 -7.026886 8.05466 9.659114 7.981965 6.4549627 -24.231203 -10.793039 2.4560013 -10.75065 -14.083042 -1.4907494 -4.754171 2.083167 0.46783853 13.948916 6.1456428 14.424652 -4.5904913 -5.103006 -1.7077162 6.394732 5.7158704 19.602327 22.60971 -4.802682 -6.2407703 10.895275 5.6305523 -11.710137 2.173508 -6.254457 -2.4178557 15.79305 -10.965875 -9.163108 -10.29231 24.417467 11.847742 13.559512 -3.4499547 28.413877 -0.504786 4.638796 -22.178045 0.52348536 0.53545135 12.942053 8.349529	Nicotianoside I is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.
132282453	3.1061194 4.072961 2.560369 -5.591031 -0.29967308 -8.460748 -2.2728276 3.495636 -0.14423598 4.623106 4.823912 -4.885168 -1.5080025 1.3583401 0.6596707 -1.8621894 2.437297 1.8426044 -13.704214 3.56457 -5.5535245 -8.844512 -3.739781 -10.521603 -6.100855 5.970376 1.7280867 10.604848 -3.2898924 -5.1306443 0.39348304 -4.0013967 0.07654959 6.196167 12.218734 4.019503 -3.9167504 12.128847 -2.3819745 4.232886 -5.2433553 -4.808469 0.63322294 -0.6360088 -5.6362486 0.2594069 -1.221786 1.8591055 -0.8990766 8.768984 7.368581 -0.020076837 6.7737703 2.6246614 6.7918324 -3.6339755 -0.96824706 2.8571804 -0.4536816 -1.7721685 0.16483356 -7.077832 -0.594815 10.425652 2.237334 -0.71053255 0.98749036 1.1073809 3.439668 -6.450315 1.1198806 0.80201113 -7.2339067 4.7574925 -1.6029118 -1.9586492 -7.3803134 8.123558 1.5511675 2.9301999 -9.035448 -4.145467 -0.28903466 5.2233458 3.3004498 -2.1508377 2.1040463 1.5120529 9.785236 -5.1181483 0.81523037 4.1887436 4.3573885 -0.3463762 -1.8366654 -2.1012797 2.7519743 -1.14595 2.8848531 2.6700416 6.7874546 1.2321875 -6.56366 -1.6774312 -1.7032578 5.895127 -0.5419521 -1.4125464 2.7065852 8.159584 -5.827966 4.30675 -4.1689234 -1.7113258 7.0091944 -3.9383245 -2.7433326 4.1835976 7.5425982 8.04297 10.894161 2.0194345 -6.072447 -2.2704248 4.9457617 -17.482742 9.80497 8.870065 -5.0005436 6.37874 6.3898993 -5.111975 -8.491081 7.650836 10.491044 0.46715558 5.678374 0.70875835 12.31298 5.3724027 -5.7402563 1.1096886 0.42217785 4.600247 12.130368 -11.764011 -6.4565372 13.116219 -8.63325 0.91799027 3.611631 1.9351482 -6.4483542 1.3195527 -3.4518075 4.005691 8.509205 9.087986 14.551087 -2.9830654 -13.093395 2.6218266 -5.370218 -4.69677 5.6647897 -0.60071033 10.763396 10.443447 -7.0210056 4.1693377 4.9290485 9.611883 0.5183688 0.35398453 -2.3074315 -0.79774356 12.054355 6.794894 -7.374642 -7.530768 -0.9040008 1.2055091 -7.3920693 0.8177127 4.38732 1.0629089 -2.2264001 -2.1499257 3.3475163 5.5857697 4.687095 10.941954 -0.38037246 0.5301754 -0.08519794 4.4142323 2.6018362 4.0788555 4.6979237 2.5782533 -4.368855 0.13902277 4.8329597 6.8925586 2.882441 -5.8464365 0.03258898 -0.8909163 -0.10540018 2.0623894 -2.2466927 -1.3571388 0.41678154 -8.149529 0.10548055 1.3326979 -3.6604366 -2.812935 4.9355717 -3.5557048 -1.8527584 4.203176 -4.5159626 5.4667397 -12.815458 -0.973493 -6.334664 0.63256 -2.1869571 4.927699 0.8687373 2.2435098 -1.9182153 -2.1714683 -0.9837131 -0.24523309 10.875125 -1.0986916 -7.109115 -2.91805 -1.5905706 -2.9159622 0.44126332 -1.7885709 4.8778358 3.4067965 1.6846312 -1.8061416 -2.9884233 3.4783108 5.948986 0.7493955 -2.444995 3.5134718 2.6022046 0.351869 5.722427 -9.865167 -5.837483 -2.5099978 -2.0701768 -4.9997134 -1.0014945 -3.2879767 3.1224773 -0.9617146 3.442108 -3.3459098 7.6704693 -2.4775043 -3.9722407 -2.0262623 2.3658738 1.7867789 4.1945167 10.805566 -1.7446288 -5.0264273 4.66737 -1.5533509 -4.3022695 -1.272073 -1.7623174 -1.8604845 6.20388 -0.8955972 -1.279505 -2.842908 7.7686477 5.1063313 5.2868133 -0.80446106 8.85346 -0.7263201 2.8419905 -8.703792 2.8237286 -1.3257939 4.717237 5.1132483	Oscr#23(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#23, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#23.
86289575	5.3699884 8.148274 3.1457832 -7.20012 2.1514473 -5.709026 -3.5662272 6.856537 -4.7249055 5.383478 9.3123455 -7.539677 0.5254377 -1.3196017 -1.0281047 -5.0890875 -1.0322827 6.1653714 -11.53023 0.5430771 -7.4341135 -4.8213863 -2.0134776 -12.867437 -6.0667906 7.4556046 0.20324828 10.300932 -7.1092014 -6.2108192 0.06890781 -4.6684546 -2.4799998 6.450486 10.194952 7.0195355 -3.1999302 15.069841 -3.8703938 4.8606434 -3.6164052 -8.780551 -2.3102365 -4.1447973 -10.25855 2.411888 0.10818519 1.9138072 -1.7734144 5.0376067 10.264855 3.2000806 7.818271 5.325919 6.0242157 -8.41102 1.0590227 -1.3257177 -1.8415961 -5.4637623 -0.05364258 -11.771213 2.087795 13.829082 7.474802 0.7121076 1.2415957 -3.6169353 5.427657 -3.1046338 0.63221663 -0.5538856 -5.989835 5.6649303 -2.6568055 2.5918984 -3.6402047 7.4884934 3.0021489 1.9396168 -6.504879 -2.46827 1.0573337 5.346565 0.6101428 -1.1558001 5.949209 4.954942 15.171132 -6.1190615 1.2725248 5.236759 6.807266 -3.702833 -1.9455993 0.22139628 3.9942045 -0.9966562 7.1959 7.6203356 7.477691 5.5410175 -6.0439844 -2.160658 -9.740758 3.7736206 1.7004285 0.3144443 5.266471 10.625529 -7.289761 3.1013064 -10.001758 -1.4191513 4.0547376 0.9868252 -4.5824113 2.229605 7.4498997 9.527812 14.91435 2.8686228 -9.593035 -0.058528364 5.9006047 -18.181892 10.071276 13.513675 -0.13538852 9.149391 12.443345 -7.5219903 -5.4893603 5.7509565 9.298001 -2.4398015 6.0190806 2.1927357 14.897825 1.1370262 -6.4214826 0.6430328 -0.20104292 5.469389 13.003237 -17.139404 -3.4338775 14.29868 -10.004243 1.4012098 3.9575357 1.13502 -9.148021 1.291129 -4.4888625 5.013692 6.354844 13.180801 16.151152 -1.4899994 -10.7206955 3.5943859 -7.266734 -7.6952634 9.837396 -0.39261904 6.673031 8.640706 -7.612125 8.095934 6.352451 10.592039 0.016020622 -1.3941463 -3.213565 -1.3863939 15.953627 5.282044 -7.9849143 -12.608733 -0.454886 2.8888743 -5.577485 -0.2763626 6.6017156 4.3435383 -0.6143359 0.37464553 6.321561 8.248581 1.4229041 15.149375 -2.551196 -0.389646 -1.2682946 1.9376448 2.1955523 5.68897 2.660826 1.7650993 -8.69371 -1.0580606 4.836964 4.858475 3.9719598 -5.824029 -0.1631966 -0.3658138 1.7323649 2.371413 -4.9392405 -1.5675511 4.1730013 -9.521046 -1.5288615 -1.8900113 -4.5572114 -0.60152733 11.536344 -3.53772 -4.317523 5.767832 -5.1055465 5.5812945 -19.313728 -0.07662248 -5.3767433 -0.35904858 -5.946415 6.159676 0.568408 4.268838 -4.0065556 -4.892598 1.8488332 -1.1605465 13.376822 -1.7591572 -5.1251698 -1.2759113 0.69738257 -2.3114607 3.9262052 -4.948886 6.8031697 4.5566125 0.97561496 -1.4900349 -2.3061616 9.448526 6.3083644 -0.806735 0.89937514 1.4927123 1.5370798 -3.2050495 6.3601375 -10.008267 -6.7677135 -3.7998633 3.1846733 -4.85406 -0.017660797 -5.259782 7.8641925 -0.8891454 1.0414412 -6.388024 8.063823 -4.6141133 -4.1772985 -2.211472 2.2264543 -0.77215767 4.2095056 14.3990135 -2.7794485 -7.960687 8.103579 -2.613784 -2.7172148 -2.338502 -5.9628596 -2.5772483 10.853533 2.8674405 2.15498 -2.8545027 6.5501475 6.072776 8.043191 3.0236452 7.268653 -2.188452 5.8186245 -6.4691577 2.2179782 2.0930934 4.01282 6.28602	1-oleyl-sn-glycero-3-phosphate(2-) is a 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleyl-sn-glycero-3-phosphate.
5459902	1.9485972 8.293627 2.928029 -3.0976272 -2.5029767 -9.088618 -2.5141475 3.2884028 -0.065794826 2.7348123 6.1767664 -5.325668 -1.9465171 1.3138121 -0.49003556 -1.5541505 -0.5389405 -0.32437092 -9.284184 3.5791037 -6.722314 -6.7446394 -4.100796 -4.360389 -5.1951847 2.6411753 1.4698359 4.1216598 -3.1625137 -5.6822915 -0.9309313 -3.5121903 -1.1405798 3.6330464 5.5185714 4.8524218 -0.9488085 4.985495 -3.0983095 3.1406183 -4.8201065 -0.5186338 -1.4705932 -3.0344858 -3.4733093 3.0791683 1.8647776 1.5450969 -2.8996816 2.318152 7.0656605 0.28864655 2.9219716 2.2292924 5.051254 -0.7821904 1.4716245 1.1870768 -3.2764697 -2.7521815 0.7795331 -5.143018 3.5084357 4.733892 -0.26274166 0.68766713 3.7769785 -0.05925539 0.3536393 0.5320405 1.4269333 5.0197234 -4.1757293 0.9062854 -2.6087866 -0.28994697 -4.8576846 1.5148271 0.80740726 2.553445 -2.837441 -4.76708 -0.6558612 0.3769409 1.1103283 -3.6374784 5.575239 4.3881726 6.266188 0.30946058 -0.73467636 -2.252934 0.9585721 0.36728844 -0.58108675 4.4138594 3.858707 0.016031336 -0.58071715 0.98267233 5.071754 1.8100121 -4.472775 -4.252727 -1.8566842 -4.0150948 -3.1078267 2.4108803 1.496019 3.0111802 -2.9087408 -4.350631 -2.7492402 0.11005582 5.463138 -0.09885812 -2.9237034 0.19257727 3.371626 2.8499136 4.39959 1.3833255 -8.93768 0.20059994 1.6366706 -4.116561 5.8568115 7.9274364 -1.08332 3.0825036 3.5137599 2.4163482 -5.307258 3.6459625 6.7905383 -0.48689848 2.0899694 -0.41795543 9.2745695 0.732339 -1.7210277 -0.9567452 -0.8853882 4.304424 7.580537 -8.11495 -0.04644978 5.61176 -1.7713757 1.3006798 2.4498029 1.5588925 -7.3556805 -0.85285157 2.0810258 2.7723582 5.7231073 5.8129363 5.595582 -1.2496526 -4.662522 1.7690014 -3.2124636 -3.756832 1.7835901 -1.9303908 7.442025 -0.09293869 -4.527101 2.3799512 1.4288495 6.054853 2.9001122 -2.949446 -3.1634219 -0.5344594 8.836312 6.613716 0.4936831 -5.8040395 -2.0600212 -0.15161471 -5.439701 1.0194411 1.3259577 -0.4741528 1.2342933 -0.019760668 3.5266273 2.2476208 2.088894 6.7488465 1.5469543 -1.1712611 -1.0099888 1.7573961 3.599514 1.1606908 -2.8721035 -1.4575464 -3.8240511 0.5303582 4.2252154 3.8452306 4.0560637 0.6648475 -0.3991645 1.6136277 4.0216217 3.334436 3.1013563 -1.7875913 -1.0346267 0.44656774 -1.4859688 1.460359 -2.0288997 1.68419 6.8057456 -0.7755603 -2.2924013 0.26476142 -0.93445516 3.4351983 -5.6599107 -2.354358 -1.7165841 2.0480397 -3.639528 2.4370556 0.19766994 3.632374 -1.9358578 0.24184358 2.5921915 -3.7546341 3.6055598 -2.068304 -2.8570566 -2.6965702 0.91650546 0.06977298 0.8521614 -2.6002047 7.115276 0.37760633 -2.7526743 0.28018546 0.1696465 1.9004949 4.2038746 1.1917228 0.41506103 2.3314545 0.3439498 -0.6462762 1.1207621 -3.8134444 -0.86770713 1.7926623 2.030226 -3.1104574 0.9628274 -1.7263592 2.2064595 0.038641617 1.6315552 -0.35060024 3.852632 -5.051785 1.4066522 1.3110936 -0.790936 -2.0011754 7.9926987 6.902496 -0.37719896 -6.6241813 0.6108403 1.7623824 1.3719199 -0.9712181 -2.0718422 0.45447546 6.5693545 -2.548125 -1.3117322 -0.09419053 3.9140325 1.643603 4.9579344 -0.12785001 5.6238546 -5.6541524 0.058070064 -4.9076066 -3.5794508 2.2530255 4.4491243 3.900055	Keto-L-tagatose 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-L-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-L-tagatose 6-phosphate. It is an enantiomer of a keto-D-tagatose 6-phosphate(2-).
24778518	7.955971 14.037718 5.0255446 -12.677369 4.8237133 -11.957613 -8.586697 8.558854 -13.419956 10.800163 21.340652 -14.697228 6.646904 1.1749439 0.19207129 -9.543649 2.0134013 12.662874 -24.981802 2.1266916 -7.260583 -7.4937563 0.35566366 -21.109154 -11.053848 13.715392 0.2488761 22.718061 -12.388705 -14.658665 0.39401338 -12.000884 -6.4451547 10.092071 21.793776 14.38505 -5.6759 28.404871 -1.9912958 12.679943 -3.0518172 -17.616613 -5.2344 -7.5395913 -22.046646 3.679428 0.5230425 3.9634852 -3.1706455 8.374816 19.439161 7.1937075 15.628149 9.449657 11.789641 -15.790454 0.52216995 -1.9003617 -2.426473 -9.582982 -1.043401 -22.131376 2.4946878 26.141212 8.977936 3.879878 2.4343529 -3.9434173 12.030476 -11.910771 2.490611 -1.6557689 -11.82545 10.511986 -2.6519625 5.867277 -9.565585 15.201264 6.268895 7.2499757 -11.277319 -1.045228 1.6923034 16.678444 3.394003 -0.8418198 6.6375103 6.290067 26.068474 -14.433612 2.5976496 10.034252 16.23143 -5.0855317 -4.5828304 -0.41746867 7.003292 -0.4501332 11.252021 12.910785 11.8075905 7.912306 -9.472679 -1.6992629 -22.171183 9.63633 2.645855 -3.1019282 10.123357 21.634254 -12.387362 5.415481 -22.615255 -5.841638 4.543377 7.7531714 -9.903761 10.477269 13.596898 17.639633 28.954391 2.9805732 -7.725287 0.49562782 13.71861 -41.835842 22.021198 29.073397 -1.2887586 21.399376 23.004263 -16.08606 -10.676853 9.246194 17.552483 -3.7593904 10.1255245 4.254723 28.592596 5.7506146 -11.4552555 2.1198444 2.0775638 9.050646 24.812162 -32.683205 -6.410506 25.582699 -18.932203 0.9775089 5.580425 -0.35169736 -21.47841 4.1569004 -9.5866 8.725558 7.2759485 23.2019 33.8803 -5.05814 -22.24011 10.605747 -11.288792 -14.601045 20.024723 -0.043678924 10.176086 22.623632 -11.103114 15.83404 11.039063 20.982775 -1.4508059 5.714469 -3.34168 0.3914398 32.66993 8.947416 -19.688515 -21.075396 2.182412 5.582879 -10.883257 -3.0446877 15.739596 7.756436 -7.991119 1.6437185 9.026929 15.79258 7.457241 29.111847 -1.4032308 -3.555603 1.6067733 4.5358486 7.05727 12.943546 9.295574 5.214837 -11.949677 -0.9198043 6.7181683 4.586376 8.714643 -10.221645 1.8385639 -3.9381886 4.3773236 2.1000922 -10.924176 -0.37309542 10.779654 -18.831955 0.20519908 -2.134284 -5.9519935 -5.095934 20.789717 -7.165527 -8.314922 16.424505 -13.332411 8.093044 -36.610893 4.24829 -14.600105 -1.7091461 -9.665403 12.127521 8.711888 7.4047484 -8.098415 -13.7206745 6.1502953 1.8660203 25.834938 -3.6003246 -14.740669 -4.637186 -2.652618 -2.684115 7.125716 -7.578134 5.6131244 7.38089 0.66243875 -1.2987282 -6.357486 20.078903 12.941369 3.0381782 -0.32527798 1.8230218 5.93075 -6.8691134 15.013587 -13.0854225 -15.451298 -11.035704 8.896427 -11.51103 -3.4557755 -11.674019 15.044584 0.8743974 5.8541074 -11.660198 16.785065 -7.1750917 -11.6942 -4.7857375 5.62791 4.308136 3.5617106 27.168802 -5.520884 -7.8797426 16.08705 -9.350823 -8.966494 1.5406487 -10.324462 -0.48983514 17.461308 11.826939 6.4565616 -8.982968 12.4415865 11.048525 16.893608 6.5900197 13.283846 -4.017012 12.516178 -11.58032 3.9606616 4.4748225 6.3495903 9.889624	1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 37:4 in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from an arachidonic acid and a heptadecanoic acid.
442153	-1.2780842 3.4397604 -4.4001474 -4.6569986 -2.9164145 -7.91588 -5.6954045 2.2963724 -1.4341086 4.9210773 9.2513685 -8.838538 3.5246227 13.46354 8.457827 -1.9543548 7.9252024 -0.7206967 -15.504902 0.84826565 -1.2209332 -9.599711 -2.2023954 -8.716373 -0.0036206227 -1.8231219 2.3880792 15.212565 -3.3880591 -2.2680068 -0.20428725 -1.9331836 5.4713182 3.6483002 3.9886246 4.280968 1.5512087 2.9088204 0.17000838 -5.1307898 1.5383168 1.2408378 0.817397 -10.331416 -0.14843109 -3.5267348 7.937726 -4.1871796 2.3755693 9.552278 7.9339213 -3.061144 6.911905 7.9631004 1.3745456 3.0455709 -8.824797 -4.894995 -4.0142736 -4.768283 -0.25711235 -3.3935418 -2.2517757 5.9143634 -3.570795 -0.81782055 3.6594024 1.5874815 0.9000385 5.038847 5.95548 1.3205329 -4.62414 0.20065331 -1.3197472 -3.5336235 -10.275063 10.833891 10.562672 3.2974856 -1.1755106 -3.6174047 -2.0848565 0.9902797 2.2710474 -1.6425071 -0.8928757 -6.907474 10.785532 -3.4661498 -1.5906615 -4.2634187 2.2211769 0.1666174 0.8871729 2.3092413 4.14186 1.6624149 -4.120284 -2.1019406 2.2518718 -10.448026 -11.77068 -3.5737443 4.9718475 3.6054156 -1.4738137 -4.1791143 4.182192 -1.1022366 -4.332147 -1.8124524 -5.8526964 -2.4731286 5.851244 -7.213394 0.5400479 -0.46431616 4.833239 12.366934 6.4843936 0.8831046 1.1526608 -0.4521851 8.802477 -12.015317 8.269156 7.434469 -4.8331904 6.285614 4.7681446 1.1617755 -13.232822 2.6615982 15.110608 5.4860253 -1.7543147 -0.19679397 11.430501 13.67113 -7.091397 -2.7074223 -3.2753367 8.527814 9.685681 -15.5370245 -2.9870663 -0.57170725 -13.071399 2.5578732 4.570706 -3.0492642 -20.79266 5.9217477 -0.14311889 0.49581668 8.767979 5.0910563 3.8919415 -10.762637 -8.89625 2.2565238 -1.52462 -8.006614 6.863099 -3.2268848 9.202317 8.148523 -5.193039 -5.582908 -0.61291385 7.5892262 6.584584 -0.8066912 -2.0140316 -2.720523 7.401428 6.781885 -4.2848406 2.9779377 3.7859142 -1.5842124 -12.826879 -5.222728 7.0126123 -2.1608164 -7.500613 2.3382936 0.19330882 2.0122795 3.3537586 3.5355718 3.3473027 0.5437958 -5.4346495 0.07616024 7.5595164 -2.9620755 -0.5362005 1.3806087 4.111276 -8.893911 4.351818 5.2085953 -1.029915 -0.72119385 -0.2702488 -5.9447446 5.1882105 1.0227928 -3.6325958 7.3460617 0.42662558 -6.5643945 5.2652907 1.5525905 2.3418977 2.5935378 1.1493477 -3.5379884 3.3547668 -3.764065 -7.5414934 1.8728702 -8.733188 0.35268843 3.5444834 -2.1399806 1.350444 -3.293114 5.311701 7.59052 2.6937332 -4.094939 -2.144946 0.14577767 -2.8453417 -1.6145649 -1.6597054 -7.4271317 0.2320793 -4.916451 -5.839052 -1.9795716 0.6709959 0.23487288 2.7343116 0.4690542 -2.9322805 2.7014747 2.302747 7.947205 2.3982701 1.8194201 -3.1778858 -3.270664 4.931609 -7.890396 -0.09287509 -6.0478516 -2.3996327 -10.377093 -7.6037917 3.180274 -10.021639 4.0206113 2.341519 3.8004396 2.3372521 4.1548867 1.8259909 -4.4891844 1.3814143 14.130169 7.990505 -1.214557 4.067649 6.980909 3.2779884 -0.74892485 -16.517408 -1.0203135 -8.907484 6.0158 8.353385 -8.068448 1.4241366 -0.014969572 13.5170145 4.607971 3.6473103 1.9300156 9.97736 0.14221883 0.622884 -8.516757 4.237346 -1.8642308 2.7586515 5.7877474	Abyssinone V is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has a role as a metabolite. It is a member of phenols, a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
17209	4.473185 5.1301465 -3.6480238 -0.30988693 -3.060435 -5.6952677 -6.5097613 -1.3189272 1.3836862 8.748125 6.403563 -6.2090883 -0.9215632 11.149466 4.2880383 0.41611516 9.126442 -1.4273441 -8.112391 5.365182 -5.5248857 -8.327088 -6.9005637 1.0998048 -6.1306267 2.1607282 -1.2154586 12.246628 0.31676665 -6.039783 0.10519636 1.6950936 -0.57838523 5.0763884 8.073478 0.8461755 -0.64429855 3.7391963 -2.9316669 0.26741746 -4.5774374 2.276005 11.111659 -2.956286 0.13584252 -2.9981797 2.8899739 -3.5132685 -2.4361553 4.243281 5.532199 -3.8442135 5.1240063 -1.2636046 1.7554061 6.2897034 -0.3651413 3.9991837 -1.8903648 0.2299745 6.196858 -5.6527357 -3.8863907 6.3993144 -2.72059 -1.4711947 1.3259536 5.3709555 0.8309811 -3.4416053 -3.615672 2.1703448 -4.8424473 -0.53420335 4.9716673 -5.2610426 -0.73789537 8.210418 3.8224812 4.2703624 -1.4031307 -2.2503843 -0.47865093 6.686061 1.7086921 -6.2726164 4.8436437 -3.9653175 10.41749 -4.4819393 4.408995 -2.1294706 -2.5705533 1.2768416 -2.0781832 5.2064695 -1.8622115 1.1736612 -4.721627 -2.6222963 -0.9962607 -9.325777 -8.040028 0.23683129 6.662332 2.9218256 -4.881078 -7.930092 -5.064163 6.436896 -8.137625 2.0676708 4.272917 -0.4281363 7.074918 -4.076364 0.07160756 -1.629029 4.4952874 5.608387 3.098355 1.741646 -4.1188354 -2.9664733 7.754437 -9.126902 8.337378 3.7757745 -3.910742 7.4084415 3.5069785 3.1768498 -7.8592277 0.62447476 7.4751263 4.026562 4.9830613 3.1342247 5.0217423 6.608299 -4.7890954 0.3600638 0.7076512 4.092651 0.51880145 -2.6138046 -5.2443333 2.6259518 -3.1943562 -0.4030314 -1.8907111 -3.7119079 -6.4360847 1.8881311 2.833966 -2.1030788 5.080146 2.5550964 3.9374547 -2.9952664 -3.1843464 2.4185674 -6.893198 -2.836836 -7.9141045 -2.0253458 7.3329544 0.76070684 -5.1705847 -3.2795753 -0.5917041 3.2401023 1.8126297 1.2283208 -0.7162624 -3.4574263 -1.4128776 5.268705 -1.7286888 4.174991 -1.7342846 5.7120824 -7.4827714 -2.1283264 4.629168 -0.8330403 -4.9407935 1.783381 1.3067604 2.3187485 7.163887 4.1576605 4.260171 -5.176989 1.2634209 0.9519691 7.1880407 -0.5620339 1.1425989 2.7322826 3.0419266 -2.0361588 3.9877803 5.1490197 4.436073 5.8952494 3.4599762 -1.8642558 1.9002461 5.146434 -0.9905155 1.6138492 -2.9778984 -4.9814315 2.708324 1.1743786 -0.3548857 -2.7459786 -1.2114702 -0.5526503 5.040315 -7.3722935 -3.1920574 -0.432635 1.0693322 -7.002455 -1.0400993 -0.49924237 1.0784194 3.1074023 0.30396342 1.4214066 5.5691795 -2.822417 0.9822857 3.2850683 3.3412516 -0.17922533 -1.0191296 -8.555991 -6.273103 -1.9282508 -5.4412975 2.8296063 -6.2852926 -2.5650096 0.11651729 4.512934 -3.2461789 -5.142744 2.0840929 1.9964585 -2.5309083 2.7465892 0.31840718 6.1497064 5.098298 -2.13918 1.9873376 0.84282386 -6.6935024 2.0330904 -4.7876425 1.0783036 -6.233818 -4.8512154 1.2099042 -2.9380257 3.0997224 0.44210926 -0.63806367 -0.47562227 -4.7078385 6.023483 6.9609113 -2.090936 -0.9849497 0.14865458 -1.2346182 -6.398413 -8.11294 -4.114287 1.0621936 2.808869 0.44693688 -5.5988636 -9.52102 -0.1655532 6.986889 3.504438 -0.6046051 -0.904658 10.016261 1.4174411 -2.90734 -8.07445 3.5650437 -2.8087833 -0.1262299 4.848679	6-dehydrotestosterone is a 17beta-hydroxy steroid that is testosterone that contains an additional double bond between positions 6 and 7. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone.
91666321	-15.020778 29.61358 -10.11533 -2.0263784 3.7160325 -53.393887 -14.052533 3.864657 6.488063 8.191873 13.689443 -35.61026 -10.929258 30.980526 18.438286 0.029095694 18.39341 -0.039599456 -69.30455 27.876747 -24.854279 -40.74288 -13.211294 -31.705921 -10.500451 17.336802 -1.798421 35.278927 -6.6623087 -20.254929 -0.5115479 -15.964538 28.021248 37.67814 28.896856 17.174278 -11.850716 17.444265 -0.6830297 -2.6139162 -21.2668 8.022117 -4.8256145 -19.056665 -7.427621 -13.459288 20.41113 5.446905 2.4926603 47.78523 24.960363 -7.48586 32.855503 17.659569 21.701097 4.3649063 -27.308275 2.1790504 -17.827055 -10.00062 -0.66877854 -9.641303 -4.2264686 20.681679 -12.497463 -4.9757233 18.328379 23.967243 -6.1970253 -4.4084415 11.705955 17.839655 -19.044968 -2.084559 -0.3157345 -26.749565 -48.621243 50.70474 35.198097 28.17013 -0.970047 -30.305466 -2.2831101 16.410332 9.0051 -7.688479 13.37505 -5.4247737 48.477707 -21.694 -4.6223807 -21.48686 -0.8403597 9.450993 -7.858583 8.731046 16.220966 7.515756 -16.854158 -7.310603 14.966691 -26.9857 -52.46781 -6.48006 40.174892 9.576455 -2.115616 -12.7387495 10.6986685 23.672049 -26.170937 -6.8224864 -12.040867 -11.95655 47.699688 -27.293463 5.0994515 4.195568 25.233547 40.191048 31.1159 -3.5155878 -40.145454 -14.189359 45.906475 -60.5067 55.685192 31.91875 -26.10165 30.811462 18.13558 -4.3502293 -46.900192 32.45434 72.59802 24.970224 10.932188 -15.940323 39.040707 45.75122 -16.802443 -11.127764 4.4693413 27.225315 67.32702 -34.00459 -21.658024 36.35922 -47.862774 4.8878345 37.566254 -4.2801743 -70.078926 9.003443 -8.13176 8.193085 60.73513 14.526673 27.936802 -39.140263 -37.05318 5.8490314 -35.369286 -14.734356 32.619762 -16.973429 78.414665 33.581024 -32.743786 -23.16743 -0.12864217 25.077091 38.423733 -17.060658 2.5035422 -11.212282 33.70545 29.128677 -17.170135 12.70445 -5.578332 0.115156665 -43.97139 -20.87616 22.851099 -15.245274 -14.414026 0.17588499 14.881046 0.4548583 33.331665 13.294211 8.309842 9.749809 -24.125595 9.749703 22.227095 -3.9541628 -2.8463347 -1.4186798 7.5020576 -39.118195 22.680029 35.15912 11.553185 0.8043128 -7.5659723 -14.000963 13.884489 15.923864 0.5653656 23.076704 2.6411097 -16.21136 17.643719 16.839077 -3.462881 5.6920953 -0.013527423 -19.224842 16.732841 -37.606533 -25.557123 6.245452 -38.562737 -24.558247 1.7723489 -18.935009 7.50738 -6.6531115 14.353325 34.574055 19.308218 -5.100505 -13.118589 0.00886298 17.432705 2.4325736 -17.597944 -15.512109 -1.801643 -30.610756 -21.357258 5.0629616 7.884714 -10.069405 16.110952 -9.146938 -13.9418545 3.8364954 27.407097 33.118057 -6.185479 15.78447 -7.3947716 14.1075 23.855728 -40.40079 -11.165847 -20.285305 -12.73994 -30.79191 -21.158932 8.259529 -28.964842 -7.136573 9.496483 10.569571 22.843369 12.761951 8.848131 -15.103507 1.8065584 37.37003 50.722023 5.365832 12.4766445 9.98727 11.700402 -1.0748386 -43.642765 -27.81853 -14.608178 26.696186 39.033863 -30.592022 -4.890601 -6.134981 50.04124 8.568266 8.584798 -13.372115 52.993786 -12.873442 19.38745 -36.653423 16.940544 -11.652562 13.226076 20.656683	Teicoplanin A2-1 is a teicoplanin A2 that has (4Z)-dec-4-enoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
91846847	-2.76767 8.924293 4.7276793 -0.06839892 0.6453662 -23.819376 2.5308506 -1.4898474 14.825555 4.5777783 -1.8035537 -6.357728 -12.653319 10.897878 6.4246006 -2.2629578 6.9520397 -9.80268 -29.570133 13.230947 -6.87439 -17.561594 -12.414344 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005891 10.194463 21.385702 -0.98156345 -6.129726 11.336695 1.9226024 -0.31551486 -14.11853 3.6278973 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.60566956 24.869051 7.634306 -3.5730538 11.660811 -0.28267962 17.729773 1.2511685 -5.379547 11.200256 -4.457633 -1.651506 4.500346 -8.810677 0.42094105 6.6667857 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.1642962 -8.070497 -18.998228 13.876264 -1.4168137 2.7526484 -9.8471775 -8.098569 -5.662954 3.143171 5.575374 -1.7790232 11.053701 2.2501845 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167056 -1.3435912 -6.009223 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830259 12.539875 5.804917 -0.35735857 2.8706617 1.8010124 3.9824848 -8.510967 7.849775 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475784 5.8183584 6.91315 -4.150454 16.19768 16.069403 -10.216077 0.3692842 4.982234 3.7721028 25.004341 -6.244418 -9.959959 17.836977 -15.197036 2.8414674 11.312938 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604187 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891604 -0.26268715 6.38454 -2.47151 33.42056 8.366241 -11.492624 -0.8515074 9.60824 13.641921 8.65439 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672088 2.506515 -11.8530035 -0.5411233 0.78330874 -5.5562134 4.5423055 -9.978342 3.5980015 -1.7908063 7.237758 6.4749513 2.59416 8.333599 1.3906658 8.710759 1.6800828 1.0755739 2.2909007 2.3216932 2.4755661 -0.87251 6.6466875 15.423355 6.629505 -0.7406133 -3.9736788 0.93079895 -0.12691475 9.631725 2.8661907 -2.5883927 -9.815219 -4.7480407 -6.8423653 9.293839 -1.4172683 1.2834578 5.0245347 -8.380707 -3.0995784 -3.2961931 0.7515593 11.088756 -4.177048 -12.4193945 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.26673 -5.4938684 -2.839962 -2.110653 -1.2566276 10.519647 3.6748152 1.850307 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.022715 -0.46489853 2.0203261 -4.477712 8.769502 5.0593524 10.813045 -1.006665 1.2385703 0.2820777 0.30472773 0.3435049 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.2979765 1.2602175 -4.6192713 2.0765831 0.21800813 11.184883 -10.191344 -7.731311 -6.0565696 14.520802 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->4)]-alpha-D-Glcp is a branched trisaccharide that is alpha-lactose in which the hydroxy group at position 2 of the glucopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-lactose and an alpha-L-fucose.
10366713	5.8588743 6.8075485 -3.1293254 -4.829926 -8.407781 -4.9791794 -5.0849385 -0.46539333 0.40054318 10.54268 11.536004 -10.694423 -0.37353462 14.887302 3.657033 -2.5661316 14.255743 -2.6454103 -12.002198 3.3914838 -5.3001575 -12.848364 -8.206297 -1.7026916 -10.514555 2.6231632 1.377649 21.00821 -1.8608961 -8.8991165 1.147232 2.5294464 -2.442636 7.0015407 14.596637 2.9979234 -1.665439 3.9361372 -6.344087 0.40564704 -3.3012023 1.5239971 13.148129 -7.2570267 -4.7529273 -1.6175864 2.328398 -1.5415338 -1.6890142 4.355318 7.880045 -4.808991 5.6754127 2.5538132 1.8998165 8.923864 -0.5589162 5.955146 -0.719915 -2.4496534 7.3142014 -8.371338 -4.1160364 13.766547 -4.9901834 -0.9060221 5.2634254 5.6704884 3.2539828 -5.276322 -3.71512 2.1381176 -10.849754 -2.1088793 4.356194 -4.914899 -2.2554185 12.919568 6.431856 5.7689013 -4.253609 -1.8045042 -1.8595538 10.168446 3.5408516 -6.152976 2.407162 -6.9701133 14.94217 -5.83108 4.1110854 -2.5629597 -1.8549486 1.5390548 -1.8169214 7.2066236 0.21922979 4.602966 -5.9237547 -2.5803585 2.6179552 -12.901206 -8.62484 0.31827325 4.00776 7.1501174 -8.593368 -8.731633 -3.0211554 9.2866535 -10.975049 4.5782814 -1.467674 -3.2163174 5.884134 -6.276478 -1.779982 -0.98923635 7.1121197 13.201742 6.0852604 4.3209906 -1.1902108 -1.668137 10.014625 -15.915831 12.955508 5.708018 -5.286834 9.751381 5.2310953 0.24721353 -12.098297 1.9630866 11.280453 3.3857598 3.4616508 4.5358396 14.148747 10.472434 -8.992608 0.029327454 0.27837047 7.7112007 2.2237692 -12.47506 -9.188468 4.9180083 -6.421934 -2.5518007 -6.915929 -5.291127 -12.372763 5.449165 6.85006 -4.597841 4.3600264 6.0942497 9.837967 -5.9043775 -5.9199886 5.822001 -5.3411226 -7.2946525 -11.44782 0.5598385 8.810073 4.4855876 -7.0762405 -4.402776 0.7206623 10.094512 -0.44118592 2.7026114 -5.1181674 -5.413804 0.8557451 9.571195 -4.5243497 -0.10980071 -2.8269913 5.333249 -10.311797 -1.2825575 6.469458 1.5178407 -8.001049 3.633517 3.2392583 3.0701187 7.617814 8.929785 7.1910834 -8.953406 5.1474395 1.4993812 11.125864 -1.2517198 2.8982909 4.2213793 3.0329223 1.6484107 6.752475 9.960264 3.6125813 5.153447 6.9703283 -2.7321477 4.962189 4.6821423 -0.52917427 0.7810646 -5.6461067 -8.890051 3.992321 -0.0053681135 2.2568138 -3.05658 2.337413 2.5110257 5.179297 -4.1483035 -7.057933 0.6939998 -2.6634912 -6.9474993 -2.4118056 2.0256314 0.008168317 7.2413583 0.5586976 2.4085226 3.946193 -5.9355283 3.9470255 1.9206499 3.9342008 -3.015723 -2.8381965 -13.312932 -7.524289 0.6555018 -6.1378565 1.5797169 -7.220267 -0.033511564 -1.63514 6.5784283 -4.876544 -3.716311 2.8833585 2.18993 -2.3916435 2.1053967 -0.4137476 7.0562325 7.594127 -3.3633933 2.4134746 0.8997823 -8.30085 -0.7999843 -7.604603 1.8305799 -5.1595793 -1.6139716 5.113717 0.5498368 6.4221573 -3.7605333 -0.06827578 -3.8600526 -3.5183342 12.341471 7.1179295 0.3870256 -0.8802003 4.15651 -0.80408734 -7.910091 -16.643793 -0.5013648 -2.5080717 1.5863159 2.4850466 -6.0835395 -12.641561 0.18078202 13.709905 6.9932623 6.5259547 -0.00030477345 14.821249 2.8970327 -6.637294 -14.718762 1.9912746 -1.7550877 2.465772 6.748208	Lucialdehyde C is a tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cyclic terpene ketone, a tetracyclic triterpenoid and a secondary alcohol. It derives from a hydride of a lanostane.
53355458	-5.7979445 2.8596992 -3.2213683 -2.1710749 -6.41429 -13.149067 -8.648516 -5.6981797 3.3403223 2.8090558 14.127414 -12.119837 -0.6386944 20.552052 9.390946 2.550331 8.706932 -2.164083 -21.599728 11.905309 -1.0273925 -11.082527 -3.0820365 -6.642497 -8.19096 -2.9898276 -1.6551868 21.35372 -0.2391192 -4.227079 7.5662565 -6.1836424 2.8378823 10.219082 10.873918 3.059068 -1.9366124 6.73786 1.4093448 -5.4563794 -1.0114343 9.746263 -2.9711277 -10.928159 6.0389895 -16.397722 7.040747 -8.887602 6.573349 11.258009 11.946272 -8.811253 8.531393 5.0785246 6.92466 4.82112 -9.202201 0.690564 -7.057975 -4.159073 -3.5336518 -5.7551904 -6.8182077 16.3219 -3.2716455 -3.5412974 7.4196005 4.327034 5.020937 3.0744326 0.93446594 1.8762956 -9.179278 1.3198454 -2.5124052 -4.7261496 -21.192593 20.44676 10.4345 13.653384 -8.08793 -2.84878 -0.76322854 5.477671 4.51223 -7.23831 -3.4956722 -10.520619 21.709284 -4.3341556 -7.6754193 -2.046433 1.5389897 2.736791 -1.8525543 4.3601904 6.469964 3.8939457 1.1625314 -4.478135 7.3917313 -15.86108 -11.686602 -4.8520966 3.5426476 6.883541 -2.2813692 -14.878377 1.4167917 6.466235 -3.8068304 -2.3243666 -9.259932 -2.4321897 10.585006 -6.4698496 -0.26992798 3.9582667 7.0156474 6.088366 6.317206 2.6790135 0.64256036 0.2224873 10.855221 -19.559675 18.426039 7.1871834 -10.651356 7.1186595 5.24481 2.510716 -18.482912 9.9427185 17.128916 7.948092 0.39144552 0.8921915 11.182882 14.108988 -7.004468 -1.4698242 -8.63486 3.6728697 11.830312 -16.634258 -3.3436935 2.570678 -11.828589 1.1711658 1.8757209 -0.8063086 -21.559755 8.421341 0.5644961 2.7032628 10.476153 3.1235747 8.958795 -12.430319 -15.983339 4.084877 -0.9133525 -5.6506824 8.488074 -4.6491203 17.19688 16.31098 -12.162278 -4.086692 4.838502 11.988423 4.6399965 4.165896 -3.2489333 -5.2988653 6.722262 12.948243 -5.431249 -1.4069806 1.3420798 2.0509427 -12.250692 -5.6696715 4.5001984 -6.782365 -12.562956 5.7305245 3.5894072 5.3033514 3.3808963 2.2940423 4.2444096 -0.5262121 -0.049487427 -3.0810678 8.744485 -6.0317106 2.9174085 4.2771516 3.710415 -2.8053918 4.867673 10.50506 0.7679214 -1.2461497 -0.3436556 -0.25882146 5.515681 5.3965445 -1.9891037 0.07935492 -0.53255004 -8.042093 2.7840667 7.2593875 1.2191252 4.048942 0.61452895 1.0754472 6.376078 -7.1850405 -7.773231 1.8691314 -10.549814 -4.4918165 3.4367301 0.5345693 2.1891212 0.624455 9.665627 12.728893 1.2823236 -6.5390377 2.0052059 3.6696687 -2.1856356 -1.2774913 -7.9477715 -6.202623 -3.1503649 -2.6132393 -4.460909 -2.4654012 1.9753859 -2.4735415 3.8003747 -0.6820655 -6.097575 -5.53571 0.64254004 7.901004 5.309156 2.553844 -2.606268 0.521258 1.6907488 -8.729917 1.4302174 -1.9131676 -5.0904155 -7.7525344 -7.2916865 0.35672155 -7.650672 2.989746 -3.1984901 3.145624 3.3099713 3.9502923 2.3123918 -11.909736 3.6789134 12.249861 12.271789 -5.64939 4.9718275 5.5419135 3.5253196 -2.5842934 -22.422812 -3.3215094 -12.389568 13.65639 9.084862 -7.4140406 3.7462127 -2.5742526 9.381847 1.2405541 4.96035 0.3810855 14.419965 -6.089348 0.64290404 -12.974868 -2.7254896 -4.0193505 1.970499 12.310139	Ananolignan M is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is an aromatic ether, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.
169137	-1.345195 2.8804533 -3.4825952 -0.20488724 -2.2494721 -5.006656 -3.5818307 3.1558561 1.3636118 -0.10944398 3.4229252 -4.931055 -1.993273 7.402398 1.068056 -0.97118956 4.2575784 0.60931766 -7.477828 2.1266494 -3.868638 -3.0853868 -1.125112 -2.6632276 1.7650114 -2.714298 -0.8035163 3.9926815 -1.4749434 -2.2708306 -1.2148893 -0.6755311 3.3932357 1.5878308 0.8166612 2.9787471 0.553904 1.4038048 0.113385275 -0.23194522 0.13945958 2.3578315 0.3978755 -4.485694 -1.072445 -0.6214665 3.8740017 -1.2592916 0.2834969 0.88119245 4.4699235 0.7984854 1.3193313 4.3874984 -2.6522605 -1.1657655 -1.3709923 -5.11695 -2.838946 -1.0879985 0.015671149 2.141231 -1.3193985 0.26216936 -3.0982976 2.3299532 0.90235865 3.1855555 -1.218185 3.2382553 0.061339557 -0.37865487 -0.6967954 0.20272666 -0.12674645 -3.3884106 -1.350969 5.4487467 5.1966906 5.9108815 0.08205309 -4.766727 0.89259416 1.2702272 -0.32322598 -0.1645076 0.70603025 -1.0394127 4.446182 -3.70348 -1.4579182 -4.178631 -0.46971974 0.07620108 -0.83460265 0.22794786 1.8734366 -1.2590753 -3.9067512 0.0136573985 -3.8099313 -2.4751701 -4.3609724 -0.8952862 3.9714987 -0.008596957 2.794349 -2.7974732 0.8749808 -0.14981619 -2.217766 -2.3975453 -2.8043199 -0.47641328 4.086056 -2.6375804 1.5307245 -0.003768377 3.0332935 4.878232 1.2398354 -1.091223 -4.8932023 -1.5918761 5.1280284 -3.2821248 3.8938472 3.1872683 -0.8446903 1.8169037 5.2619905 0.944437 -4.710908 1.0460472 8.156352 2.4195144 0.3078833 -2.3202758 -1.0261817 6.705783 -0.69446886 -1.7504394 -2.1330876 5.4921155 6.50536 -1.2773106 -1.0804881 1.1672843 -2.1049104 -1.2737846 6.3638887 -2.747624 -9.417204 0.77977496 -2.6038198 -0.20977962 3.716751 -0.7831471 0.9069843 -5.871451 -1.3699517 0.5149229 -4.100869 -3.081376 5.3107166 -3.5699139 6.7887373 2.5434716 -2.9442368 -3.3745193 0.3446673 0.7595077 4.665471 -1.4444944 0.5996412 -1.2594284 2.3463774 -0.93656164 -2.7781067 1.5506148 3.807618 -1.1016135 -4.356388 -1.3362594 1.5964023 -0.90995073 -3.882688 3.6211185 -0.64331555 -1.7426775 4.9629674 -0.46174243 1.1385944 -0.24837168 -3.4462333 -0.827497 2.7334123 -0.0012197867 -3.6726043 -1.0302243 -1.1316926 -7.4674177 0.59045786 2.4218576 0.054997414 3.2476606 1.379349 -2.9039638 4.37853 0.69461924 -0.45928824 4.887542 1.764004 2.9627805 3.8298504 1.1339512 -1.9913882 2.0620153 -2.729298 -2.4936137 -0.3064816 -4.9805055 -4.158447 -2.0435383 -3.8136806 -1.3540369 6.070962 -1.8842132 1.1614248 -4.515283 1.2146963 5.691524 2.2219286 -1.1886783 -3.6452608 -1.0229934 -1.0008646 -0.63668925 1.3645878 -1.1416662 -0.017687172 -6.0469446 -4.0461373 0.72786105 0.20729709 -1.7304987 4.3705335 0.933445 -3.9552631 0.40452397 3.1638703 2.9804916 2.2099895 -1.0440814 -4.3036313 0.095343 4.1545634 -4.6346107 2.5860846 -4.5754313 -1.0216956 -4.1457677 -4.465216 4.3976126 -4.965406 -0.1169629 -0.4708926 0.10151437 -0.031479247 2.6132126 5.124851 -2.0141804 0.66043746 6.422626 6.383812 -0.42182988 2.561068 2.1835957 -0.35064292 -2.923488 -6.3592997 -5.2850466 -3.8690999 4.164957 1.851833 -3.0318096 2.124466 0.63236356 3.918973 1.9233689 0.6954858 0.47948453 6.1842933 -2.108572 2.0157163 -3.7205634 2.16997 -0.04678812 0.058804676 3.2496884	Naphthalene-1,2,3,4-tetrone is a member of the class of tetralins that is tetralin in which oxo groups replace the hydrogens at positions 1, 2, 3, and 4. It is a member of tetralins and an aromatic ketone.
132472300	-0.529312 6.440141 -0.54822385 -1.319731 -0.36868706 -12.519712 -2.6535258 1.6508584 3.9749365 2.6947873 1.6995456 -5.9984436 -4.328117 7.654454 2.896056 -1.5378315 4.8178654 -2.1307502 -13.87478 6.935946 -5.9268904 -8.356086 -6.397126 -6.0193753 -4.652836 2.0280786 0.048466012 7.829918 -0.75863177 -3.3468814 0.82391244 -0.65573263 4.1681967 5.7346992 8.170619 2.1305444 -0.41695178 4.1284776 0.72113234 0.5052911 -7.433906 3.7767744 1.7887309 -2.2416663 -1.78803 -3.14473 3.4429636 0.14007762 -0.94417745 10.183092 6.0867405 -0.81160605 5.024178 2.3033476 4.9753704 1.8680626 -3.3540213 1.7794849 -2.48633 0.16614223 1.0612543 -3.7562466 -1.7847642 4.085466 -2.83158 0.90093803 2.3567195 2.9662611 0.62991667 -2.1009986 0.28821012 2.7203853 -4.3995724 1.478492 0.9510239 -5.444249 -8.922183 10.785446 3.0992 5.22675 -2.8810158 -6.4019017 0.03143572 2.7436564 2.7101197 -3.202377 3.5319686 -0.67371607 8.582406 -5.029456 0.028180331 -3.5365942 -2.3627899 1.847403 -0.9664602 -1.3090798 2.5601978 1.5601037 -2.387061 -2.2790048 2.1609356 -4.7745295 -9.526268 -1.1454355 7.7250857 3.7512448 -1.6782746 -3.569929 0.07301723 3.7854614 -4.9150834 0.073370576 -0.10802361 -1.8179101 9.9830065 -6.7492323 0.15894972 2.4320395 6.817397 6.5642967 4.825682 1.219687 -8.141815 -4.2718186 7.620192 -13.17655 10.781518 6.84068 -6.4052362 5.3542676 2.764994 2.0580428 -8.996902 7.060417 15.051581 4.7968345 2.9851742 -1.3668594 8.285189 8.572456 -4.475908 -1.0871878 1.6127456 4.914913 12.992843 -6.623587 -4.524104 7.4619055 -7.7088094 1.755971 7.882974 -1.5406396 -10.062216 1.449916 -1.0387237 2.2967303 11.369939 3.305361 8.47294 -6.641628 -10.028632 1.0137053 -6.167437 -2.8231428 3.8539495 -3.192675 18.683115 5.5072885 -5.6815915 -3.332686 2.4363828 4.572773 7.283534 -1.4242266 -0.9470433 -1.6902044 5.8868055 5.8370385 -4.73281 1.8247768 -1.3699081 1.0268815 -10.004522 -1.4979033 3.8303552 -1.759369 -0.69224215 -1.8510892 0.52436876 -0.381405 7.1615934 1.6486318 2.837435 1.9231877 -2.848148 2.3160899 3.4007626 1.16315 0.5898185 0.37441683 -0.10425346 -4.8963695 3.5033157 8.506964 2.0355847 0.93961066 -0.82141006 -0.77908844 1.6876227 4.9686713 0.7860225 1.1356874 -1.7602643 -2.3433828 1.7846228 4.3797717 -2.288148 -1.1820197 0.9405882 -3.6990333 1.8657997 -7.2227106 -5.1887126 2.845946 -4.9305577 -5.3334475 -0.6563001 0.18582079 1.080865 -0.6803322 1.121824 4.233691 3.7747426 0.047518224 -2.611679 0.5221916 4.9309087 0.39268932 -4.2462344 -3.5092826 -2.726452 -6.014864 -4.855265 1.1037387 2.59062 -1.6798722 3.070542 -1.8742511 -3.751533 -1.751556 4.726711 5.3166046 -1.7359295 3.1122112 0.053089112 5.582075 4.134886 -9.53723 -2.2567096 -1.4606025 -5.021542 -3.4587471 -2.3217573 1.7598155 -5.5858855 -2.7239976 1.957757 0.71082366 5.1853642 2.72191 0.7552148 -1.3296558 0.56845003 5.89847 11.68797 3.5816796 0.5648661 -0.9581131 0.81352746 0.88987046 -6.397734 -6.497994 -1.5759528 3.6140208 6.602824 -6.6713624 -2.8413846 -2.8229938 10.054163 2.1576462 2.518262 -3.7263288 12.925279 -1.7805947 1.6825814 -10.673041 1.4349164 -4.751519 2.9606006 5.360742	5-(3'-hydroxyphenyl)-gamma-valerolactone-3'-O-beta-D-glucuronide is a butan-4-olide that is 5-(3'-hydroxyphenyl)-gamma-valerolactone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue It has a role as a human urinary metabolite. It is a butan-4-olide and a beta-D-glucosiduronic acid.
11764616	2.5029445 16.089813 -4.268863 -4.8249106 -1.0493256 -10.843455 -13.622125 5.4590263 -5.947474 6.199861 13.407588 -9.856642 2.9338145 12.948628 5.942437 -6.499681 5.287675 2.9398847 -15.611547 7.995731 -8.007955 -6.1730127 -5.220664 -10.614414 -5.7277775 0.6117071 -4.3633194 13.096521 -2.1924608 -12.781861 -1.8403478 -3.8045912 2.7906432 8.844217 5.0003653 6.453915 2.5180464 9.882329 -0.06784863 -1.2495239 -8.223972 2.9930682 7.392532 -8.395158 -5.875377 -3.3111317 12.162924 -5.772525 -4.869038 2.8672643 16.877142 -5.808488 6.8571653 7.7956295 -0.020289987 -2.190599 -3.566882 -6.891658 -11.599005 2.250984 1.3249906 -2.3344586 -2.3235545 10.352573 -2.0842392 4.8686934 1.8907356 4.615058 -0.6909171 -0.085674144 -2.0217166 1.9068164 -5.78811 0.8046093 -2.2794971 -3.3238862 -7.495189 13.343424 13.999597 10.838662 1.7008524 -8.542236 2.7776222 5.1292996 -3.3615296 -6.026554 5.4972663 -3.2933033 15.445741 -2.957559 -0.83483106 -7.0578465 -0.9992809 1.2376151 -4.638579 4.6165133 4.0168414 -2.56472 -7.512629 -0.30836165 -2.6049395 -8.858152 -10.026769 -3.8003807 4.6141305 3.0532646 4.1859117 -13.464719 3.384311 6.517363 -8.148463 -3.9647903 -9.026483 -5.292745 11.893444 -5.5181475 1.3061337 0.111013785 3.7000363 12.950783 5.4602385 -0.5731104 -12.525046 -6.575497 17.636433 -20.163864 14.577095 9.702894 3.24741 6.6318817 7.9050198 -4.1381674 -15.997254 6.7945795 12.96021 8.38935 0.8434447 -9.674623 7.940894 10.844925 -1.2675503 0.56439793 -0.80377424 5.952561 17.605902 -9.916569 -3.04953 11.163495 -10.918832 0.5831512 12.638722 -7.9017596 -20.452684 0.70388484 -0.31934607 -1.2018759 8.013286 2.4768062 4.375432 -12.678356 -5.8289385 -0.4676366 -12.442065 -2.7161655 6.4717975 -4.3661647 22.105904 11.634157 -11.968674 -5.876699 3.1580029 1.1588266 10.6990185 -2.2912374 5.703261 -8.679487 12.254007 4.8228893 -11.2870245 1.854205 7.660083 1.3359863 -13.387978 -3.8620296 4.048756 1.8239188 -14.82913 9.137945 -0.66075134 -0.41914624 14.356154 1.7004676 -3.1177435 -4.9104137 -8.9208555 -6.069001 7.7474165 -1.1637329 -0.3946465 0.7248815 -2.105585 -13.79534 3.3173077 10.382694 4.2639756 0.89607507 6.7390347 -4.1822853 9.354377 9.85641 -2.7157009 12.121423 3.6837296 -0.7072954 9.002894 0.6033044 -4.151203 5.165864 1.438262 -2.600939 6.365076 -17.447117 -11.728371 -4.9228168 -13.0338545 -4.25036 13.5396185 -8.124628 3.2490797 -6.22007 4.32891 17.498615 5.0781193 -2.7671037 -0.15275979 2.2238717 -4.728584 2.5354948 0.7618444 -1.8750162 3.2358818 -9.819421 -10.633541 2.3435428 -4.273695 -8.62649 10.375899 1.3023423 -12.502416 3.019575 5.646324 10.606532 10.3144865 -2.33786 -6.673744 2.0257633 8.304676 -10.806053 -0.22442156 -14.108475 -1.2890984 -4.067421 -9.122094 3.9918804 -9.13556 -4.134009 -4.218781 2.0369043 5.0158496 7.6547823 2.6138034 -2.4174263 7.94406 15.057265 20.506464 -8.0828085 7.2356367 8.799631 0.8473707 -2.305305 -15.148115 -15.42662 -9.665482 11.74163 8.329696 -4.6039343 4.203061 -4.3093143 7.9976163 -0.12039671 6.936141 4.0934954 14.915908 -4.955711 9.044932 -9.55137 3.9602766 -0.8078472 2.2435021 7.904643	(S)-efonidipine is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (S)-configuration. It is a blocker of L- and T-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (R)-efonidipine.
71581128	0.16107616 11.429392 -2.341465 -3.7607908 1.0768318 -13.979706 -3.5437052 9.43851 6.2630773 3.4351819 6.264203 -15.814265 -3.3046513 16.130245 0.7710676 -6.005668 4.9217167 -1.1658583 -22.3747 10.539079 -9.377247 -8.754477 -12.893225 -5.924583 -9.19229 1.43961 -0.36680174 7.454745 -3.0066915 -9.200956 1.7047737 1.2158538 4.9850893 7.885449 11.93671 3.5644996 2.1695457 6.688784 1.4919043 -0.88401026 -5.469693 2.9735 -3.1983714 -3.5639515 -10.491842 2.687684 5.1035194 0.038446136 0.77256 5.4632983 9.664121 -2.4253771 4.059497 6.7933474 7.2975607 -2.5279357 -1.8578037 -3.4948432 -7.3777757 -6.267676 1.5043966 -7.0130754 5.7038093 8.536857 -6.44494 2.2881718 1.1632948 5.19409 0.3133034 1.4475515 1.7271527 2.0248713 -10.427984 1.3223464 -2.4080856 -0.6316877 -9.099356 9.331114 4.82171 7.7264366 -4.7177577 -7.1158776 0.5862841 6.2480927 -0.52413017 -1.138411 8.713868 4.266076 9.123218 -7.722068 -5.137342 -2.405488 3.9203742 -0.76730573 -3.412393 3.149702 5.947387 0.14120333 -0.7471527 0.8326184 3.8873174 0.07330062 -11.903392 -0.34079874 2.698901 -1.4997327 5.0857687 0.67527866 0.031034134 8.32104 -5.124119 -1.0356352 -4.3844476 -4.473535 11.036371 -5.711219 1.5760255 2.338254 10.619804 9.279108 8.841444 -0.6469628 -16.18101 -0.06085679 6.1767683 -10.974762 17.902355 9.261803 -3.5452662 8.072213 7.306028 3.2638352 -13.162986 9.877843 21.453089 1.9890594 6.586946 0.1581049 15.84321 11.308542 -1.7082677 -1.2248056 2.3005989 7.361837 17.590525 -8.906372 -7.395123 15.527546 -12.178331 2.297088 11.520985 -1.0705054 -19.803251 1.255217 -3.7503672 2.974859 13.971788 10.997993 11.220034 -6.6045437 -8.672163 0.29567313 -15.170973 -5.236413 3.6282306 -11.278614 23.458727 6.8367124 -5.970046 -2.3788102 3.2369328 3.4305224 12.188058 -4.0551114 0.33807677 -2.6177561 12.070312 5.6568346 -0.29226086 0.17230892 1.6747165 -1.796936 -4.901022 -3.5540504 9.616264 -3.112937 -1.3219243 -0.90902376 1.480802 -1.9365972 12.786858 4.1378856 1.3112619 -3.4999466 -2.4531987 4.8162947 -2.8129795 -4.022226 -1.2142384 -0.8141536 -0.40857625 -5.5350647 4.040966 6.531418 2.4924076 4.20386 3.1179152 -5.5508614 9.039454 7.3091226 4.2951007 4.4510775 -0.90288734 7.29539 -0.0005296171 7.215779 -0.19670159 6.0169315 2.9604774 -3.4388096 -3.139236 -12.649615 -6.027772 2.8187823 -10.35086 -6.122533 -3.0556262 -4.8676877 0.8263865 -3.398808 -0.07302257 7.3153157 -1.2930086 -1.7473168 -1.5107481 -0.27234524 8.120604 -0.49815568 -1.326123 -2.2926848 0.13753402 -8.123575 -6.2561407 -1.2888784 6.3211975 -1.7306806 1.5271407 -3.213343 -3.8624558 -1.9296099 7.436492 7.0063663 3.569365 2.2240965 -2.0184515 5.4880157 2.0753355 -13.097563 -2.9063568 -3.1439855 -2.8193212 -5.9832635 -4.1680813 3.804332 -0.55451375 -0.28781432 4.363882 2.379022 2.817451 0.8545893 1.6492296 2.0200164 5.515512 1.0899119 15.177528 2.7976546 2.6106913 -5.142695 -1.6099061 -0.7402933 -2.0844917 -5.699883 -4.6379247 2.3547308 7.257372 -8.057234 -0.49940336 -3.5474968 5.6163588 -1.8968892 5.352913 -4.0959463 12.588214 -6.993265 0.73633575 -9.941091 -2.940319 3.5340414 3.0728433 4.473138	7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate is a ribonucleoside 5'-monophosphate that is wyosine 5'-monophosphate substituted at position 7 by a 3-amino-3-carboxypropyl group. It derives from a guanosine. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.
3826	0.35648617 5.5846877 -2.716376 -3.1948178 -1.0350697 -6.9607763 -5.5919237 3.1039407 -3.7729287 2.392515 3.080053 -4.2581716 -0.082309216 3.8008623 1.3027245 -1.4159284 4.093299 1.5993973 -4.717009 4.369261 -4.2234297 -0.19443855 -1.9239632 -6.349445 0.52975345 -1.5671972 -0.24128217 6.326343 -3.0450864 -3.5425725 -1.9754566 -0.5523637 2.4773974 3.4319324 -0.01704726 3.686385 3.0642343 1.9482745 -0.3388179 2.367803 -4.246425 3.215929 4.0198264 -1.7719251 -2.7112982 -1.262229 5.4533253 -3.0876353 -2.2749085 1.0200852 6.1146517 0.056873105 1.8549892 2.3428369 -1.9512216 -0.26101404 -2.82887 -3.6723995 -4.1683745 -0.10014796 1.8843857 -0.7768947 -0.76974994 2.5988708 -2.8591058 2.8997428 -1.4261061 0.34776133 -0.005980149 2.6140642 0.30254596 3.6309574 -2.4818895 -0.48909646 -1.4156615 -2.9999201 -3.0817149 4.571121 4.9598517 5.9962597 0.69516224 -5.070188 1.0963073 2.0284867 -0.3033559 -3.9287713 1.2405479 -1.244734 5.7815585 -1.8386104 -1.3160098 -4.5039706 -1.1337053 3.0684712 -1.1737074 2.1016486 -1.2194428 -1.3901948 -6.4484715 -0.75376266 -1.6261512 -4.244311 -5.353581 -2.2391691 2.8495731 0.6319091 -1.5660939 -4.664398 -0.69760907 2.887326 -0.30409425 -3.1930134 -2.657797 -1.4860153 5.6061983 -4.789669 3.4884875 2.5811229 1.4658561 4.500566 -0.33622524 -1.6554873 -4.0356145 -1.0220629 6.1729307 -4.8110714 5.672764 4.8643794 0.6058944 1.5702146 4.804349 1.0394847 -8.514938 3.3123226 6.307672 2.5835257 -0.7544235 -2.714099 2.5615354 4.2929025 -1.6808213 -0.54986644 0.73801523 3.4877636 7.541954 -4.8129306 -2.537851 3.7545457 -3.9725387 2.6026294 6.363508 -4.1297183 -7.639917 0.6159825 -0.44792855 -0.5329334 3.8904333 0.22742593 2.3699815 -5.5504575 -3.7386155 -1.4884076 -4.860011 -2.0644577 0.8965761 -4.944609 10.535187 3.2145755 -3.8858564 -3.3395548 -1.2847936 -2.3543293 6.3197923 0.024283305 2.4403434 -2.5131001 3.100325 2.326982 -4.6680408 0.61073935 6.8984313 0.0059197396 -4.968866 -0.44861007 3.3484707 -0.3865716 -5.4324546 2.140339 -1.6207397 1.1584384 8.128846 -1.6681216 1.4762332 -2.375439 -5.443082 -0.6897484 4.1134057 0.14981562 -0.50593144 0.11250611 0.25708273 -6.590604 1.0665877 3.3641603 0.7084177 2.4988263 3.5102346 -1.4204557 4.826624 4.798021 0.5563433 5.064879 1.5377772 1.4733791 6.1020336 1.1776549 -2.5548353 -0.9255597 -0.59105223 -1.7751591 3.5164423 -5.7127686 -6.2427745 -2.7943397 -5.79558 -0.3817259 3.4364104 -1.3315703 -0.16513288 -1.3183067 1.0817374 5.527042 1.2634709 -1.3919785 -0.83977056 1.3882921 -1.8849764 0.568455 0.6911652 -0.9940983 -0.1397148 -4.784417 -4.938459 1.2701302 -3.36221 -4.080342 3.0784545 2.3241718 -5.0398917 1.4442338 4.9679236 5.4952574 3.0005255 -1.1243687 -3.9028788 1.9297783 4.3504066 -3.7457385 0.9393928 -5.666 -2.2652922 -2.3963294 -5.0548697 2.1185243 -6.582997 -1.624474 -1.6988511 0.48767248 1.648299 2.8784556 0.7165216 -0.6741194 2.066744 7.0245137 7.596218 -4.212069 0.30552104 1.9980823 -3.5307524 -1.2299154 -7.14865 -4.4015827 -2.9367268 3.47039 0.9611588 -3.6915677 2.4500906 -0.652522 3.3117373 -1.3074573 3.1811152 -0.9254696 6.5688415 -2.5550253 0.67943203 -5.0607147 1.5760611 -0.53871286 1.9267685 4.7292185	Ketorolac is a racemate comprising equimolar amounts of (R)-(+)- and (S)-(-)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid. While only the (S)-(-) enantiomer is a COX1 and COX2 inhibitor, the (R)-(+) enantiomer exhibits potent analgesic activity. A non-steroidal anti-inflammatory drug, ketorolac is mainly used (generally as the tromethamine salt) for its potent analgesic properties in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It was withdrawn from the market in many countries in 1993 following association with haemorrhage and renal failure. It has a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It contains a (R)-ketorolac and a (S)-ketorolac. It is a conjugate acid of a ketorolac(1-).
90657747	10.21397 25.32978 -0.19749674 -7.024222 2.0473795 -29.42685 -7.6297503 13.059321 7.70085 20.67968 20.340958 -19.897316 -2.0192516 20.896004 8.199649 -6.444748 16.359043 -3.7762399 -39.240368 20.600416 -26.639887 -24.239029 -28.12139 -14.886971 -24.32264 8.589919 3.9657753 31.787573 -6.859527 -18.692802 0.21340062 3.1788075 2.4322662 20.4289 27.418358 7.4661255 2.770743 20.002844 -4.473146 3.2223606 -16.69314 3.4682503 5.308503 -9.160381 -19.1661 -4.2369323 11.301044 -2.867527 -4.730133 13.689802 23.90712 -4.288753 15.498244 9.286452 19.877148 1.622891 3.9624572 4.4159293 -9.5286875 -12.446367 9.680721 -17.595358 7.72655 22.667961 -9.004873 -2.0318315 8.807 6.8354874 7.497098 0.9425684 -3.5848572 10.161328 -24.740282 7.325389 4.7255664 -3.2358718 -19.297026 17.843243 9.862092 10.708299 -9.974209 -11.261529 -1.7530273 15.638139 4.335981 -9.907909 16.852993 2.3965976 28.538767 -15.522225 -0.7104334 -4.843702 3.6633632 5.779782 -9.505623 6.0819955 12.293746 -1.943601 1.2874905 1.2862818 9.174893 -1.3178647 -20.091349 -1.7541988 4.8021016 0.4012493 -5.932912 -8.284528 0.66363084 28.71938 -26.222895 -2.9416313 -7.06469 -2.242511 19.185236 -7.3031425 -4.0031867 -0.17946199 17.184837 19.47562 18.621365 1.7121651 -28.502367 -3.0974815 17.692514 -29.378279 36.651024 18.477299 -8.387401 28.45267 17.01469 3.4921308 -25.71222 18.527084 32.817577 3.3010557 13.045647 4.8181763 33.215748 22.839462 -7.0735145 -4.100808 5.3371964 21.850739 24.701422 -25.240435 -12.035755 28.512848 -26.602774 3.7252786 11.735464 -3.6550314 -29.31449 6.1697073 -2.9693346 2.4837854 24.303738 23.03882 26.7401 -14.639757 -17.452646 3.5398314 -28.97018 -13.5182085 -3.2386727 -14.206872 35.464264 10.9079685 -18.69362 -5.5261126 4.315568 13.172895 13.560701 -4.7074633 -0.54119766 -10.645278 22.043858 16.587133 -4.0921245 -0.30912238 0.033394963 4.2876 -13.289557 -3.0290167 20.4761 2.430157 -3.5353892 -2.8625777 4.9270034 1.2621257 22.829283 16.436398 10.202742 -12.258942 -3.7281864 8.754201 9.592378 -3.5209193 -1.4871646 -0.0101350695 -4.1366076 -10.989927 18.493725 21.839874 7.7379627 10.683691 5.41043 -4.7096252 13.395114 18.148 4.3496222 3.4804165 -4.473922 -0.99784416 3.7533917 14.420965 -4.4278507 4.55917 10.128038 0.42927504 2.2391393 -16.041925 -11.742278 8.181381 -13.893402 -16.96649 -7.2355914 2.6843112 1.420074 1.8952328 -0.84291965 10.842536 -1.6155205 -7.3285775 2.1803045 5.210737 20.24402 -3.3022265 -2.0109465 -13.173942 -0.23116729 -1.5677582 -6.2176037 -2.2136877 5.187948 -4.1555605 1.3041503 -3.9026825 -5.4888916 -6.7538557 17.178438 9.066711 3.7693024 3.6405354 -4.321456 15.5762005 9.521718 -21.816864 -2.805633 0.01852192 -9.867057 -6.6762156 -9.466168 -0.42592472 -0.083114594 -7.773456 10.06315 0.61884207 12.390355 -7.3786073 -1.8982406 4.9024825 8.396689 4.5421553 29.651634 2.5352478 -4.3631473 -14.359559 -2.7367523 -5.735467 -7.6965256 -10.043086 -6.921654 2.7509253 12.782763 -17.763699 -11.518053 -7.6843185 17.125084 -2.51538 14.413134 -5.1998324 24.992935 -5.9150124 -1.3344193 -26.122908 -0.7049027 5.550959 6.6052833 11.078009	3-oxochol-4-en-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 3-oxochol-4-en-24-oyl-CoA(4-).
68257	-1.8654413 1.3827958 -0.008901343 -2.5377438 0.04693805 -3.5994155 -2.7980647 0.44569755 -2.4600432 0.5922227 3.0099003 -2.5013692 0.29350096 4.451156 2.7065234 -1.4600915 0.9087992 0.42924246 -4.89508 3.7971146 -1.5928738 -1.1721867 -0.4195576 -2.5673084 0.46099222 -0.5580692 -1.153305 2.8381166 0.28406817 -0.9639486 0.9168205 -0.9035431 1.3556004 0.41272724 -0.2972509 2.073402 1.0856532 0.6765545 0.16133848 -0.2628742 -1.5054526 0.65046597 -0.25541982 -2.1046288 1.1872618 -1.8018339 3.760409 -2.7707818 -0.6655072 1.7458419 3.8904188 0.07214165 1.3445022 2.1240585 -1.2357101 0.54727054 -0.49408796 -1.7961577 -2.8067412 -0.31236947 -0.51351935 -0.4508265 -1.0530876 1.1447508 -0.28971487 0.9113945 -0.23849568 -0.79610646 -1.0900755 2.3117433 0.33755496 0.15895034 -1.4179349 0.2737707 -1.6766007 -1.1832496 -1.7917275 2.6908627 2.7528718 3.1188767 -0.5227932 -1.0246003 -0.20087886 -0.8303588 0.33611208 -1.213844 0.5482882 -1.7958428 3.9452617 0.4365328 -1.2021981 -2.4576814 0.13972822 0.7808673 1.0798911 1.7878265 0.26190457 0.7491513 -2.1541648 0.28063294 0.25665104 -2.2880013 -2.4982803 -1.9774361 0.46774185 0.83244383 0.3084259 -2.6097329 1.2228304 0.16197374 -0.8018496 -2.0254216 -2.5747843 -0.15690777 2.778358 -1.4514794 2.2217684 1.0653129 -0.0023881686 1.3677692 1.1792753 -0.5835915 -1.8325412 0.3914595 3.215166 -3.2853463 1.3913697 1.6095108 -1.0487458 -0.1873225 2.7562733 0.45380932 -4.378166 1.7946389 3.338858 2.7133996 -1.0354861 -2.5607345 0.99948984 1.955347 -1.676601 -0.021916255 -1.2746807 0.90056676 5.063334 -4.296418 0.045277905 0.6020111 -1.9128385 1.2799745 3.6389508 -2.4158046 -5.685975 1.5609999 -0.9897189 0.98236084 2.6110082 -0.790275 -0.41758883 -3.023607 -1.112991 -0.19114733 -1.78223 -0.9553866 3.553158 -1.8383132 4.9542885 2.5279455 -0.9556583 -1.3451109 0.8237895 -0.027220547 3.077765 -1.0694436 2.0101185 -1.7097151 2.6097922 0.3573991 -4.0611706 -0.5034193 3.6373806 0.15019393 -2.0523505 -0.62300867 1.8015912 -0.67350996 -3.1504452 2.6996238 -0.6115354 0.3333309 1.4928012 -1.5470468 0.15998462 -1.3082467 -2.9795582 -1.3393397 0.8983206 -1.2487936 0.097590804 -0.11721486 0.6405808 -4.6354356 1.5502642 1.3697901 0.003103163 -0.5505517 -0.55907714 0.109863296 2.0039854 1.7728063 -0.8023891 3.2445009 0.6472651 1.8133554 2.2585099 -0.1658574 -1.9684873 2.4196389 -0.001681745 -0.80363536 2.5014772 -2.632235 -2.7376723 0.19710019 -3.273335 -0.64141685 3.795841 -0.5920941 0.79807025 -1.5867932 1.2070119 4.6018686 0.23858082 -1.1466922 -0.2559637 -0.14581686 -2.116855 0.20391962 -0.43527672 -0.12803903 0.00027469546 -1.5196364 -1.4715471 -0.7163898 1.0823643 -0.58477247 1.5099895 -0.55848956 -2.3208237 1.4117881 -0.7741589 3.2999575 3.1093497 -0.5616534 -2.721175 -0.7277564 0.83250767 -2.9660008 2.079444 -1.8916416 -2.0681615 -1.7921317 -0.82192326 0.960955 -1.6534964 -0.53546417 -0.7276734 1.3458672 0.48994145 1.9864517 1.9753828 -1.4161012 0.96276027 3.229749 4.511304 -2.3101106 1.4915057 2.151039 0.6403476 -0.08019459 -3.8071833 -2.920718 -4.561796 3.0302198 2.5960288 -1.030968 3.4109492 0.21823932 2.0372212 -0.65653753 1.3270118 0.269628 3.0085964 -2.028275 1.1539036 -1.5724652 -0.14083463 0.30143347 1.7629865 2.7703428	1-iodo-2-methoxybenzene is an organoiodine compound that is iodobenzene substituted by methoxy group at psotion 2. It is an aromatic ether and an organoiodine compound.
138911100	1.4214631 11.020458 -4.471245 -6.5089536 4.083589 -4.230781 -16.029295 5.8569074 -5.5637517 4.2196593 11.2422285 -9.175345 -0.17541745 13.143328 4.0741353 -3.86099 4.433886 3.5527248 -11.0582075 6.5862136 -9.1284 1.8584183 -5.073829 -8.990984 -4.2266636 -1.5142515 -1.8361292 11.395467 -4.263976 -5.8127956 2.150659 1.2430183 3.3385656 7.2192516 2.0935583 3.8835256 6.5843425 4.6138325 0.9830519 -5.1998425 -4.899122 2.0395815 2.6543717 -3.3717928 -3.496493 -5.1204157 12.044127 -9.445032 -0.4695139 2.5860777 9.034384 0.14803606 6.296754 3.2985134 -2.5294795 -0.14110166 -3.7976854 -3.901155 -8.7914295 -1.2982273 3.44487 -2.6384757 -1.4781855 6.155367 -1.1900818 0.3799202 -1.2153904 -0.6611738 0.024759129 4.3652034 -1.2324765 -0.37754115 -3.5868578 -0.1281079 -3.308477 3.2602139 -4.254063 11.727887 10.335267 9.914122 0.45403337 -5.2090907 4.1109033 3.8402622 -2.7120574 -2.7096696 1.7933958 -1.8638335 14.346406 -6.9937463 -6.041669 -9.645253 -1.7408155 -0.96758604 -0.83391845 3.477339 -2.1149538 -0.9777351 -5.9615273 3.967117 -3.655921 -6.3126016 -7.513565 -3.604721 4.442282 2.3527212 1.801429 -4.865499 -0.76929235 7.683959 -4.9175854 -3.8330705 -5.7352915 -3.9860525 11.402156 -6.578207 1.8784552 4.178031 4.844796 8.554832 4.6421795 -4.4525995 -9.299771 -0.20851527 12.873303 -9.08451 14.0775795 8.340969 1.5662587 4.287394 5.96904 -0.5334559 -13.527511 6.846776 11.624379 4.457203 -1.0446243 -6.4330845 3.4366035 7.867036 -1.6543853 -1.5599396 1.8649623 6.4458117 9.32303 -8.247316 -6.2913895 7.4307947 -11.300963 1.7196025 11.919306 -4.3927193 -11.553547 1.9077111 -3.5244992 -2.3607397 2.8262463 2.76262 4.691019 -9.380183 -1.4369946 -3.5542977 -12.982636 -2.6801014 5.648081 -8.498012 14.9429245 5.60318 -3.114873 -3.017944 -0.95956165 -6.376086 10.437439 -3.5328352 5.2664194 -4.50156 2.6121175 -0.698153 -5.2541776 2.3659983 8.82736 0.2381106 -2.7778664 -1.324522 8.414252 0.8600797 -6.4352803 5.672159 -2.9723423 0.8786729 14.584877 -4.7097054 -1.739456 -3.255049 -5.0012336 -3.6445706 -1.5014307 -3.893363 1.6968263 -0.17701147 6.6824484 -9.405894 1.2751929 4.341758 0.25800216 7.1170044 0.049689755 -3.4661944 8.91256 5.649942 -1.2708186 8.829611 6.004602 7.533212 7.778961 4.873181 -0.13544403 1.9936922 -5.8848615 -0.63672173 7.299138 -18.16958 -11.364278 -7.332172 -9.992345 0.716769 8.8551855 -9.003848 4.030855 -4.132242 -3.3364918 9.129396 4.856539 -5.3337235 -0.6151494 4.457171 -0.7510063 3.7791705 3.8373103 0.4430312 3.125434 -12.060555 -8.562745 -0.3311013 -1.6876508 -2.2220666 8.434541 1.5508826 -8.024803 2.0941691 6.1837854 7.2937016 14.04288 -2.541499 -8.549507 1.894688 5.2838316 -6.902236 -0.7854009 -11.474763 -2.117704 -1.5288632 -9.50175 7.8403482 -8.8936825 -1.8412567 -7.151577 0.83612764 2.443219 7.8719697 1.5912837 -1.4521433 3.579402 8.167234 18.167849 -9.736242 3.1358538 2.8504682 -3.3080373 -0.46681756 -9.285878 -8.880677 -5.7105803 10.479224 6.538086 -3.6500561 3.6410627 -5.1739235 3.12784 -4.4306116 2.6017203 0.4032663 10.335486 -6.623476 4.05886 -7.873763 0.22318795 4.1836915 -2.7218583 4.124143	4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(morpholin-4-yl)phenyl]pyrimidin-2-amine is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine substituted by a 2-[3-(morpholin-4-yl)anilino]pyrimidin-4-yl group at position 3 and an ethoxy group at position 6. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a pyrazolopyridazine and an aromatic ether.
16498	-1.2587395 1.8715105 -1.5073313 -2.4707932 -0.7671738 -3.3728771 -2.0746787 0.41165972 -1.6562779 0.2944251 3.3823488 -4.0554676 0.94511056 4.6117005 2.828014 0.39751154 1.1220272 -0.23827481 -5.838024 2.170365 -2.8843527 -2.5662177 0.51459676 -2.9654467 0.08387511 -1.1249946 -0.22921677 5.068162 -1.0874866 -1.4970369 0.3264464 -1.4150707 0.5454526 2.2587879 1.7098292 2.6588821 0.70485586 0.116518915 -0.8365327 -0.09761773 -0.790765 0.33021522 0.08506481 -3.50471 -0.6262789 -1.4928325 4.4932504 -1.5757756 0.94972855 3.7271566 3.6568818 0.44116315 1.1870518 1.4122273 -1.4919327 0.53914636 -1.5778797 -1.524691 -1.7028248 -0.97127956 -1.7838849 -2.0039852 0.55070454 2.1354592 -1.0488243 -0.046243522 0.8669409 1.7030365 -1.7515671 1.8902193 0.38391134 1.6236671 -1.5439097 -0.14522108 -1.4718953 -2.0392642 -2.791338 3.7905478 3.5458949 4.2349286 0.63119715 -0.67841315 -0.63555163 0.36628333 -0.30281883 -2.05866 0.3951915 -2.0396533 5.365717 -1.1419106 -1.2519981 -3.7560418 -0.49296132 0.66793764 1.1848342 2.9720197 -0.0915861 1.8671482 -3.4686632 0.12091585 -0.060607526 -3.6162946 -3.2486413 -0.9762863 1.8759856 0.22433934 -1.7058543 -1.4196085 0.15264153 -1.0851067 -2.0482342 -3.3301837 -2.0822065 -0.61430275 2.8659544 -1.971181 1.3707225 0.42256704 0.1652627 3.2907887 0.7844586 0.2802393 -2.485025 -0.054293934 3.18888 -3.3265872 2.6620917 2.9432943 -1.2659434 0.28440994 2.6353498 0.038870417 -4.886499 -0.5924399 3.036066 1.9826639 -1.8706918 -1.3281631 2.1832502 2.3900325 -2.4533908 -0.48079604 -1.7334251 1.5096098 4.013684 -4.450966 -1.221349 0.09064406 -3.2373028 0.6891972 3.051748 -2.4885502 -7.8127084 2.437917 -0.55020607 -0.08811624 1.7570881 0.70280135 -0.9132613 -3.6551824 -0.09789735 0.12693745 -0.69250685 -2.376923 1.7714944 -1.1993741 5.3835444 2.205935 -0.64884216 -2.7277613 -1.2440734 1.1478547 2.3504105 -0.32399178 0.25152785 -1.8289765 1.7295278 0.90727067 -4.0378227 -0.58710635 3.1839483 -0.7814166 -3.4176743 -0.61178553 2.3825383 -0.66667163 -2.982439 2.1279993 -1.1321665 2.0587814 2.6954288 0.7182032 0.08760278 -1.7357571 -2.4821303 -1.3351669 1.9532139 -0.83951247 -0.09030084 -0.3646331 1.7202361 -3.6752136 1.8610238 1.9552138 -0.35746622 -0.2709522 0.50831425 -1.0907897 3.170529 1.1202195 -0.42593932 2.5223641 -1.0175002 0.59551513 0.7960002 0.4136454 -0.8257762 2.3592677 -0.07899718 -1.7157929 1.1453846 -4.0300465 -1.9555726 -0.68126225 -3.6017044 0.049783457 2.4587064 -0.4830655 0.09950124 -1.1439826 2.777135 4.536323 0.35639286 -1.0422889 -0.033046074 -0.2697804 -1.592291 0.2702602 0.7823163 -1.7193645 -0.9919597 -1.186284 -0.43159676 0.41119298 0.9886693 -0.3197619 0.24310887 -0.16435716 -1.222846 1.2064996 0.80594647 2.790249 1.5519313 -0.02989478 -1.6971447 -0.94335544 0.7353127 -2.1211843 0.7646842 -0.44957685 -0.5694339 -1.2306217 -3.012815 1.9317487 -2.5843778 0.98316383 0.5623395 0.94183266 0.9710361 2.1810172 2.255085 -2.19024 -0.7796957 4.568247 4.6477385 -2.0243134 3.451371 3.2702851 0.7742358 -1.1187241 -4.507083 -2.7286263 -2.8456776 3.5545433 3.17082 -1.9306104 0.89319074 -0.21623309 2.7464874 0.36140698 1.1968428 1.4876186 3.6785 -2.3937335 -0.49341083 -3.3699594 0.18547584 -0.7793475 0.838675 1.0121131	3-isopropylcatechol is a member of the class of catechols that is catechol in which one of the hydrogens that is ortho to a hydroxy group has been replaced by an isopropyl group.
11060176	-1.4433748 10.042992 3.1041076 2.3092058 1.9541874 -24.141489 -0.40580788 -1.1216463 12.962946 5.7401667 -1.763365 -7.9328866 -12.344815 8.367682 4.7397532 -2.7449172 5.4206862 -9.340613 -30.31165 14.087591 -7.016256 -16.818335 -12.922754 -5.6346045 -10.925557 5.3093324 -0.19892918 6.514187 0.83140546 -5.8571835 2.7358084 -1.0243702 4.7981253 11.6750765 21.348671 -2.5420225 -10.028127 11.882822 1.054209 -0.107391596 -14.642029 4.2307897 -1.7844095 2.6185384 -4.1240644 -0.121169604 -2.6096942 8.066012 -2.3082604 23.775896 6.1953897 -4.2943583 10.810778 0.7923512 15.888945 1.6418657 -5.754002 10.577948 -5.868854 -4.4833765 3.4561381 -8.204809 1.2119771 7.963893 -6.7861905 -1.873528 4.324097 7.58284 -3.0137773 -8.222951 1.4544761 8.312931 -11.810716 3.85992 1.0599939 -8.687705 -17.835337 14.455006 -0.98737884 3.6804352 -10.264126 -8.52289 -6.3228774 3.9592967 6.0776587 -2.6128054 10.661723 3.2635498 10.038525 -5.187213 -0.98265815 -1.2697845 -2.019541 3.2067056 -3.1312764 -6.7191978 8.649807 2.6877475 -0.18814681 -2.992825 13.419467 -0.001897599 -15.675316 1.0810214 13.05921 4.2618437 1.4846369 2.953606 1.8280475 5.074003 -7.643695 7.501938 5.2340527 -2.8988776 19.795092 -11.990394 -3.921614 4.6038804 12.043183 10.063786 10.882956 2.7749293 -17.588776 -3.0383759 6.2929034 -22.418476 19.88538 7.950757 -15.356966 8.141579 1.9477867 3.3191943 -12.259154 19.198906 26.811897 4.2909 7.709816 -3.0648198 15.223994 14.445408 -9.163051 -0.030698966 5.585458 4.848757 26.285103 -5.318786 -10.906296 21.193193 -15.26353 3.9871106 12.233103 5.0875754 -8.2173 3.48773 -2.2196157 9.520882 23.370714 11.696224 21.359476 -5.1954474 -19.176737 -0.36753684 -10.364219 0.27606755 7.078187 -3.606263 34.19335 8.081899 -9.947601 -1.076053 8.525517 11.73875 9.973482 -5.2153697 -3.2153773 1.3509454 13.99588 12.187961 -2.5912778 -3.3649797 -14.361673 3.13008 -11.242972 -3.1554987 3.403084 -3.9878144 6.165922 -13.072139 6.9117174 -2.2550151 7.1352434 6.0654736 2.1319466 8.908488 -0.9298327 10.710369 0.5894288 0.8382618 2.467583 2.2363887 0.71460617 -3.612473 7.6498976 14.376046 8.636273 -1.6780463 -4.4291196 1.0257151 -1.0177792 9.229955 1.8301287 -1.5764021 -9.283171 -4.367021 -6.186064 10.828521 -0.8338028 0.99099326 5.213037 -8.589427 -3.5200875 -4.8058505 1.2306333 12.794681 -5.9648585 -13.523326 -14.433478 -0.6786928 5.6239424 6.0058985 -0.4679469 3.9146683 4.3498425 4.004026 -3.6117823 2.244204 14.459955 -0.83181345 -14.709925 -6.4508715 -5.126774 -3.9668348 -0.7885325 -0.29097515 8.418055 2.73679 1.3996725 -8.835457 -1.7184728 -2.2837634 3.4014957 3.128483 -8.654175 9.01405 9.031859 11.421657 -0.3220083 -19.935467 -6.7921543 4.7319517 -9.628376 -7.0731435 2.8107133 -2.2225542 4.4821796 -7.1214633 10.375417 7.7101016 11.054635 -0.9233365 0.77621627 1.819182 0.64473236 -1.8843293 18.050303 16.666004 0.08447668 -8.84767 7.877956 8.310307 3.742834 -6.8276052 2.787014 -0.009682834 10.807229 -12.434168 -7.318225 -3.5292075 13.350669 3.7768147 4.9681616 -9.1795225 19.99568 -0.96271974 5.848469 -16.861017 -1.3926457 -3.2754095 7.5323124 4.360923	Chitotriose is an amino trisaccharide comprising of three 2-amino-2-deoxy-D-glucopyranose units joined by beta-(1->4) linkages. It has a role as a marine metabolite and a eukaryotic metabolite.
10237010	-0.90719223 3.257508 0.79668754 -7.073243 -0.62516445 -10.43493 1.6851716 4.1387787 -3.7144532 1.3288476 3.21651 -7.070633 0.44821522 -3.9989202 -2.61088 -4.3029485 -0.7430667 -0.4098571 -6.60848 5.976912 -7.9235992 -5.524663 -4.956483 -7.9128036 -3.1649926 3.8686962 4.7584686 2.4042645 -3.5923643 -6.7861395 -1.1865735 -3.3230345 1.8248489 7.123174 2.9342692 4.387075 -0.9422601 6.277496 0.20490848 10.550286 -2.840932 -0.75171304 -2.9346013 0.4333066 -9.618335 0.60683095 -1.2407379 4.0977716 -4.3266153 5.538314 4.5782585 3.3406782 -0.59048843 5.197838 5.6784644 -0.26502573 3.089626 2.3857427 0.23010537 -2.0862582 0.07096158 -3.949467 8.062139 5.1921487 -6.946744 4.585334 3.9110808 2.6217785 0.7638368 1.0097773 1.7477322 6.221289 -8.017909 -0.38783622 -4.046729 -0.6513711 -4.663608 -2.2022395 0.007543996 5.283631 -7.1900773 -5.0555506 -3.3641288 6.1357765 5.3701158 -3.9340105 0.052086987 6.332787 2.865652 2.1655 -1.1073805 2.1175933 -2.1463504 5.87945 -1.2898458 1.0500698 1.0772114 -2.4677093 -3.5633106 2.4833612 3.8989575 4.0167446 -3.7728536 -4.3629 -1.4232978 -4.147337 -1.9380479 1.8793671 -0.57644403 6.2130466 -2.9855683 -3.5775418 -6.626885 1.693413 0.06371257 -2.9055264 3.4624631 4.8452497 2.4558463 5.726956 3.1967103 -0.7024608 -5.4976463 -0.77796996 2.6005623 -5.976747 9.015011 8.652976 -0.4828338 2.146999 9.305057 0.88443196 -6.3803687 6.753945 6.9522924 -2.4747975 -2.7263827 -1.5834601 13.663914 -0.8560993 -2.5510342 -1.9584115 4.318484 6.95 9.919673 -10.391397 -3.219263 5.925262 -6.701038 1.625591 1.5121691 0.1633182 -5.3573074 3.0112238 -0.6225363 0.55047286 8.428263 4.431868 7.4205155 -2.2666876 -8.764003 -0.38392168 -3.6610587 -5.5546274 2.0887916 -7.456632 10.530903 3.3382843 -3.871501 0.32434282 -1.652071 3.90954 2.5492227 0.20954946 -1.285909 -2.6782837 14.353783 9.375134 -9.011308 -11.3517065 6.7169085 -4.0093017 -3.841943 4.161111 7.7186465 3.4773035 -2.8663008 0.008217841 4.4330616 4.844687 9.196369 7.208115 1.9301988 -5.2688856 -4.404306 2.6994805 4.529603 3.7588255 2.4726508 -1.953921 -6.6980476 -3.1910355 4.1299605 5.7249265 -1.4621123 -3.8287327 4.9734583 3.3060172 3.9660022 4.7171836 2.1113591 1.2173074 0.33252925 -1.2428026 5.3028307 3.2895615 -8.180602 -0.96860266 5.741682 0.042933807 0.17718504 5.576627 -5.016303 4.4881535 -11.292117 -0.27534255 -5.4943323 4.2911797 -6.732506 5.7812495 -0.45055044 1.8227885 -8.911989 -3.371638 3.0197563 2.2835143 5.4967203 -0.16728562 -2.7354865 0.64056563 5.3945255 0.05904163 -1.5713601 -1.5643078 2.4985576 -4.9398513 -1.8975364 -2.2326486 -5.6446133 2.7725568 8.254674 4.794331 -0.7941569 5.619552 -3.837248 1.336055 7.461775 -6.5491223 2.8232923 0.035874546 -0.13251191 -7.2231126 -0.38876638 -1.5187258 2.1749766 0.8496294 6.559008 3.9135096 6.914562 -5.2395144 -3.6135113 1.5520309 5.835442 4.2842693 6.473913 -0.7853679 -2.1351128 -0.07720452 -4.8362045 -1.7189918 -4.8952627 0.8545402 -1.5020375 0.5673055 7.2989116 -2.081327 0.83546424 1.0961865 4.1203156 -2.387011 12.140832 -4.251633 5.6546 -3.946175 -3.8489194 -7.743855 -0.24524009 0.32119972 8.059947 4.2723875	Glu-Cys-Cys is a tripeptide composed of one L-glutamic acid and two L-cysteine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-cysteine.
54694262	-3.1143634 1.8396206 -0.7006632 -1.3192852 -1.7751807 -5.257928 -3.4605334 -0.32456124 0.0774446 1.0096515 4.812531 -5.4303303 -0.021919623 6.5428114 3.9810808 -0.2036548 2.6150725 -0.23401755 -6.7498007 4.432047 -1.0060604 -2.898588 1.5242519 -3.9232037 -1.2248623 -0.28350627 -1.2397981 5.3518367 -1.1448562 -2.3500516 1.2277495 -1.4762306 3.0302768 3.7961345 0.48812208 3.9456835 -0.43223354 1.867055 0.91975695 0.097964205 -1.0349735 2.6057677 -1.7423878 -4.855822 2.726436 -3.0737727 3.8271873 -3.43466 0.76760244 2.702465 4.205984 -2.2886677 2.1546342 3.2286186 1.1340752 0.74758905 -2.733841 -2.4568079 -2.2059517 -1.3320521 -1.6609493 -2.1978347 -2.591276 2.24764 -0.41832334 -1.5456238 1.8930718 0.577176 0.22001994 2.1603851 2.3402305 -0.08397476 -1.2407467 0.4943962 -2.3260424 -2.0090473 -5.095531 5.0197263 4.697492 4.716754 -0.5247819 -3.936753 -0.97087157 0.043738477 1.7600065 -1.499174 -3.001558 -1.5332214 5.7089214 -0.86787546 -2.2272072 -1.8552094 1.1029541 0.19943932 2.1283116 1.7840402 2.4313555 -0.8398185 -1.3390734 -0.57851183 0.25549036 -5.0011144 -4.073343 -2.3807805 0.72013104 1.1714753 -0.19702017 -4.454144 1.314635 1.4132599 -1.2447248 -0.95879024 -2.8599043 -0.8450525 4.2736735 -1.1511223 1.3890338 0.70321304 1.2018363 2.6000333 3.3919017 -0.73547876 -1.4213345 -0.6238258 3.9952927 -4.627375 4.4038653 2.9740384 -3.1693683 1.1227522 1.856829 1.2793198 -6.33569 1.6908045 5.572093 3.7229846 -0.35118586 -1.5393612 3.9384358 4.6896024 -2.9937584 -1.1652598 -3.232326 1.0143445 5.4034157 -5.9084945 -1.8504539 0.8973323 -2.3073711 2.0807786 3.5456347 -1.463882 -7.916389 1.7487097 -0.17386633 2.5119483 4.797468 -0.16215354 1.7614822 -3.6972508 -4.0377564 -0.41824803 -0.82539034 -0.8858182 5.737208 -3.8261354 5.231531 3.8760383 -3.3705683 -1.5440652 1.9621484 0.85923254 3.389349 -1.2678522 1.7898148 -0.8901917 3.4555643 3.6554196 -2.142239 -0.1723192 2.615486 -1.0024961 -4.2555895 -1.8591652 1.8007619 -1.6297495 -4.214098 2.555386 0.78628933 1.406057 1.0937153 -1.1185791 1.6908822 0.32786253 -3.3865938 -0.5815993 2.5776913 -2.6741533 0.37691143 -1.0538888 0.19725096 -2.1227496 1.327914 3.0609226 -0.40376368 0.14122558 0.33469036 -0.54865927 2.7165174 2.9461007 -1.9946077 3.3459089 0.11368774 -1.3511776 3.819312 -0.53934216 -0.8318689 3.033256 1.8932915 -0.64604294 2.6403432 -2.740346 -4.4561405 0.9760032 -3.827993 -0.84133595 4.0446577 -0.7772108 0.24709696 -2.7678893 1.8195529 6.0733204 -0.53722197 -2.2980795 -0.56468785 0.4268571 -1.7718302 0.08154762 -0.17348452 -0.71895444 0.27770716 -1.9792669 -2.0771306 0.08888702 0.277999 -2.0477269 2.803562 0.6441505 -1.7136908 0.3290035 0.39461935 2.428488 3.6939414 0.081504084 -2.510569 -0.783597 0.8622215 -2.5637217 1.5224614 -3.2308939 -1.1304977 -3.776662 -2.0982504 2.2563539 -3.232933 0.25900963 -1.289093 1.0925628 -0.42229375 1.4198666 1.238097 -1.9426746 2.1188269 5.980694 5.7821126 -1.7934079 2.4841492 2.5271862 1.3191905 -0.42171967 -5.730822 -2.417597 -3.8827217 3.3454692 4.0024 -2.9050422 3.1170506 -0.1361808 2.6224651 -0.5554656 1.9970555 0.79575634 4.4879575 -2.8913605 1.7711753 -2.7997816 -0.13684773 -0.60687494 2.6508074 4.8595934	Syringate is a methoxybenzoate that is the conjugate base of syringic acid, obtained by deprotonation of the carboxy group. It is a methoxybenzoate and a hydroxybenzoate. It is a conjugate base of a syringic acid.
15558960	-0.6578915 3.4747062 -3.945022 0.79368055 -3.225726 -6.407047 -3.786924 -0.20328528 3.5791154 5.482713 1.4464574 -2.5351653 -2.4781952 8.750688 2.3271737 0.13348366 6.602427 -1.2869028 -11.289693 3.1377673 -2.9614594 -10.281693 -4.2648754 0.8592472 -3.9704494 1.4157089 -0.017525852 6.7890224 0.8934092 -5.136792 1.242583 -2.479882 0.49034947 5.088933 7.825912 -0.40501428 -1.3402734 4.0118747 -3.9074097 -2.1645873 -3.6353881 3.7863083 4.7000575 -4.294029 -1.964597 -5.955607 0.5679603 0.13291995 0.47949743 5.876587 5.3899775 -3.4717908 6.6786575 -0.3701149 3.0796218 3.077191 -3.0448873 1.7930893 -2.2127008 -0.18566735 4.9224257 -2.0709672 -2.607333 6.6430793 -2.9405239 -1.2352871 4.108021 7.068134 1.6597266 -3.840116 -3.2053542 2.737199 -6.3400197 0.72155225 2.7248597 -3.2413526 -4.0993643 6.671828 2.2411542 5.0960097 -2.2384315 -1.3123065 1.726385 4.0243597 0.94503057 -4.374383 4.1527476 -3.8191195 6.8811936 -3.0881622 0.38697064 0.67085665 -0.71598715 0.35785052 -3.2834923 2.3408513 1.5955043 2.9956863 -1.5895336 -4.4667315 1.4010144 -5.4290657 -6.797106 -0.43119007 7.407522 3.0736125 -0.4810865 -5.2016115 -3.15078 2.9560142 -4.7158546 -0.00020452216 0.725268 -2.0518055 6.7788553 -4.0714297 0.88222736 0.45211884 4.9725833 3.3281085 2.3858645 0.08224046 -4.6183343 -2.126257 6.459842 -9.593314 9.099854 1.4266747 -4.134018 6.1272907 3.48875 2.3069558 -6.0987587 4.0696144 10.489982 2.7479274 3.844202 1.7597395 3.842629 7.7866483 -1.2529385 -1.043718 -1.3173429 1.6969281 4.8762197 -0.84175354 -3.8832395 3.9524577 -6.1324716 -1.5959454 2.2325594 -1.9046586 -9.273831 1.980727 0.18370953 -2.4512649 7.5947104 1.9533035 3.9717836 -4.8091865 -5.3456607 1.9341757 -3.4377024 -1.485982 -0.9432944 -0.88995135 10.028838 4.7251663 -8.76908 -4.046415 1.6536484 6.2334933 2.7902224 1.4360089 -2.2324104 -3.8498037 0.9709997 4.5436244 -0.33204216 3.3576536 -2.8344624 2.5794153 -6.131531 -2.1935067 1.4974918 -3.2659185 -4.2076416 2.263805 2.583789 0.2987329 4.255326 2.17815 1.0538894 0.5426521 2.10297 0.38369864 5.4851747 0.3925907 0.94990027 3.8180614 0.9732914 -3.4552765 2.0751135 7.138228 2.216957 2.194147 2.200845 -2.517832 2.3213546 2.3234596 1.9043387 0.8744856 -0.7572119 -4.7539296 -0.4635878 2.0477884 0.296372 0.98828894 -0.5604942 -3.0959246 1.0553828 -7.2570953 -1.9739147 1.5488521 -2.349307 -5.6381464 -2.771677 -0.23309685 1.1645355 0.34350288 3.277937 2.3221953 3.6238198 -0.18587218 -1.614714 0.06498788 3.7173603 -0.70313 -3.3334851 -5.626522 -3.8047898 -2.5465732 -5.3646216 1.6015688 -0.5002384 -2.012537 0.724981 0.62462187 -2.9711013 -7.045525 4.6500626 2.300753 -3.685506 3.7026386 1.7058035 4.570581 4.1841097 -3.728127 -1.3381894 1.7087294 -5.476957 -0.16735514 -3.8025162 -0.08393117 -4.4183187 -1.8954784 1.3312652 -2.1199079 2.210469 0.7171827 1.4225469 -3.2822285 -1.3622776 2.088894 5.298846 0.15788542 0.7465939 1.6566621 -0.26625705 -1.080895 -7.2104006 -2.8436952 -0.39683655 4.7431135 2.0732048 -4.7061205 -6.676975 -0.29251587 5.8224225 2.4907837 -1.4464443 -3.2202163 10.639637 0.31155267 -2.147335 -8.716857 3.6805787 -3.3497863 -0.521893 5.164289	(1R,5R,6S,7S,8S,10R,11S)-6-hydroxy-4-oxopseudoguai-2(3)-en-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.
9929643	-0.23499297 6.3075256 -3.3042903 -0.29564646 -1.8331009 -9.545113 -6.6102114 1.319108 3.7463381 4.722147 4.777453 -5.7559247 -1.8179722 14.661394 6.06024 1.4491528 7.287122 -0.37441 -15.78248 7.254863 -4.6795406 -10.879484 -4.5340195 -3.371375 -4.210703 1.6070681 -0.008183777 10.425414 0.44674888 -4.2462444 2.634164 -2.5208905 4.230708 8.027935 7.9325237 1.6353632 0.09067648 4.4179726 -2.0629697 -3.9063945 -5.095128 3.9642012 4.325825 -4.8150516 1.508278 -6.49863 4.991091 -3.3535662 1.1195099 9.118552 7.5368695 -3.9986677 8.315015 0.85938555 3.9305336 3.284443 -5.065184 0.058686197 -3.3061385 -0.7794205 1.7440988 -3.2395794 -4.0168886 6.6225843 -1.9905198 -3.3099973 3.5489185 6.007035 0.17749137 -1.4694701 0.90694106 1.737879 -3.8635945 2.094389 1.3697 -4.9492784 -8.404012 11.417221 6.3200536 7.151813 -3.2444308 -4.814154 2.3069823 2.268514 2.5055854 -4.745028 2.4756217 -4.8170586 11.187349 -5.266775 -0.83418566 -1.9177601 -0.26757056 0.54433876 -0.9698147 1.5238085 2.9552317 1.4373183 -2.677107 -4.02844 1.3016927 -7.3371615 -9.707941 -1.6386511 8.90549 2.8792956 -1.6850406 -5.7750473 -0.5873525 1.7096001 -6.2745495 -2.1863706 0.23244941 -0.96585274 9.881127 -5.3380475 0.018085174 -0.3113661 6.792258 5.300863 5.7992043 -0.081340335 -6.9771543 -3.2915735 8.798248 -12.416615 10.586995 4.724156 -7.548883 5.7083297 3.092062 3.4791708 -10.8265295 3.8924081 14.949802 6.4992228 2.9662056 0.13961866 4.6541247 11.076157 -2.6128485 -1.8266811 -1.228571 4.0131836 9.683695 -4.563202 -4.132777 4.6359677 -8.773999 1.3154296 7.658766 -2.1692843 -14.225549 2.575416 -2.1195426 1.2314848 11.292074 2.4125135 3.8774917 -7.479138 -8.368721 1.5054374 -5.2949853 -2.6031199 4.407171 -3.202441 14.000856 6.602167 -8.362669 -5.5783987 1.1061934 4.904618 5.96022 -1.7242547 0.6375366 -2.4662104 3.1730225 5.045098 -1.1457078 5.929747 -0.8868167 1.3260764 -9.671407 -3.5127885 3.2035477 -4.785067 -4.216481 0.67185986 1.3658626 0.43653038 4.152255 1.4880084 1.9269624 1.6836569 -2.9497554 1.6804116 4.205618 -2.3516831 0.3840848 2.233162 2.6152039 -7.2202964 3.132818 7.0075974 1.8354349 2.0133417 -1.4777744 -3.552837 3.304797 3.5201244 1.4388715 3.7962215 -1.4851346 -4.263527 0.41854277 3.1828287 0.164164 1.8266242 -0.53685415 -5.149404 3.320411 -9.176496 -3.892581 1.9634526 -4.0359373 -6.5847316 -0.34979582 -2.4023364 2.2570937 -3.2257557 4.2828813 5.453569 6.2214537 -1.6469761 -2.7090778 0.9514213 3.3146608 0.14938554 -2.2539585 -6.6143394 -3.6140847 -6.240715 -6.3541026 0.80481565 1.8996032 -1.2780586 2.784685 -0.63311476 -2.9041967 -5.253491 4.7510834 6.733448 0.22770031 4.3660345 0.62354815 3.0375059 5.031627 -8.232198 -1.6129793 -1.3795023 -5.1277137 -3.3628283 -5.563918 1.4566963 -7.413427 -2.270687 1.8531206 -1.2829599 2.8481214 4.312812 2.3177485 -2.685566 -0.77144617 5.6281266 10.354312 -0.16094157 3.9167218 2.0398266 2.8165023 -0.11660515 -9.451678 -6.3258796 -2.5690906 7.3903155 7.0065694 -8.119625 -4.0788794 -2.4011078 8.574994 2.6114311 -2.1966872 -1.7506777 13.504397 -1.4795231 1.4910418 -9.70786 4.259594 -4.9722466 0.4358394 7.013749	Hypothemycin is a macrolide that is isolated from the cultured broth of Hypomyces subiculosus and shows antifungal activity and inhibits the growth of some human cancer cells. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent, a fungal metabolite and an antifungal agent. It is a macrolide, an enone, an aromatic ether, an epoxide, a diol, a polyketide, a member of phenols and a secondary alpha-hydroxy ketone.
121225531	5.4047303 25.857681 2.3862808 -25.570724 -6.7533236 -33.665455 -5.284994 19.321611 3.9248118 27.37815 27.083563 -19.19247 6.6307654 11.733386 14.11274 -23.959087 14.726347 -4.028831 -58.806732 0.2884008 -14.149718 -34.353252 -26.775494 -32.189255 -25.303076 0.811501 10.884355 51.485706 -16.88797 -28.170412 -3.0435226 -6.2363687 4.609768 18.275988 45.9945 17.009321 -3.9313166 30.07121 -0.2080233 0.4996382 -0.40567696 -3.5451972 -4.797177 -24.911085 -30.680437 11.082158 3.3058515 11.586449 -6.8578086 28.814375 37.48116 -12.144725 36.405823 27.280655 36.574768 -14.508907 -9.664653 1.603519 -14.809212 -25.496168 20.820518 -28.714725 10.4839735 38.72654 -14.9748335 11.039861 18.339851 -10.039947 27.004414 -6.258914 14.015803 19.364868 -47.6102 12.668893 -11.321736 -0.47545913 -40.991478 18.721493 12.855334 -5.9745045 -29.067497 -10.370693 -13.459685 12.18784 9.374296 -4.30005 21.136965 5.236134 34.904163 -10.099208 -6.3885264 11.146677 25.992004 6.39367 -9.78097 -0.69464445 31.782005 -0.65715945 15.800745 -4.4099536 26.002405 4.230564 -35.576946 -15.0428295 -11.278551 10.000807 -5.109873 -6.776341 19.48024 26.537413 -23.945024 6.4678197 -32.24072 -4.016865 13.482975 -13.7772255 -20.258234 11.410729 28.628363 38.637188 40.19483 7.873728 -2.1893358 8.423453 16.755882 -65.203835 48.085472 41.3233 -13.979768 38.417606 21.33479 0.098265395 -42.847717 37.194195 49.516754 -3.7144637 7.3719115 6.5668783 72.74363 37.46051 -24.893866 -3.8296297 -4.082559 27.628897 47.44124 -76.118675 -9.183838 38.812275 -53.309383 8.0829935 -1.1046085 6.547338 -56.963318 17.78459 11.363042 2.7530332 38.208225 52.5154 67.701355 -21.78446 -58.821373 12.202379 -25.34783 -27.062372 19.871864 -10.354069 36.960346 34.729206 -40.046555 10.790252 24.490267 45.14856 7.54226 3.507008 -22.024004 -13.04448 57.329494 40.69168 -12.622844 -24.313805 -10.097707 5.744869 -32.2134 -2.0946865 24.66818 6.7651796 -7.6724825 -3.5543826 8.180663 7.234835 10.219758 48.175972 14.387427 -5.2583914 -0.35416007 10.425098 23.38832 2.6624255 1.8549435 13.90773 -12.9222975 -4.6451964 22.403316 33.940273 7.6714315 -4.362746 5.1100903 -8.8724165 11.735149 16.275875 -14.8043 3.0571234 -6.9116645 -26.362808 0.09160818 2.4375556 2.9808998 -0.7368116 38.636475 -9.731831 -6.4774985 24.828423 -21.764713 23.685661 -44.538555 2.4977677 -21.133965 11.66417 -0.48130372 15.122686 2.297238 15.31226 -12.3990555 -19.779764 11.092977 2.6862292 28.482325 -18.728786 -28.388445 -28.456308 -0.83763045 11.2875 3.8845348 -21.926199 12.839121 11.3615465 -0.9664036 -6.471553 -9.627808 23.289917 14.748603 2.7330406 0.78988993 7.2409964 9.428334 0.26252237 15.430153 -36.64843 -15.049105 -3.7306068 -6.0844707 -35.136585 -5.6593046 -6.455429 12.756548 10.874489 15.87358 14.143193 26.56201 -16.432825 -11.326958 -1.3565573 17.507338 1.8687433 25.034868 40.57642 -4.540866 -16.702272 21.244432 10.138252 -20.546904 17.906895 -20.78734 -5.2091885 33.655556 -16.135841 -6.0186214 -11.243482 38.76674 19.139336 34.737087 2.986223 34.578773 -2.1687884 7.5951095 -35.10454 -6.0356793 13.2964945 18.516315 15.887733	4-O-({poly[(2R)-1-glycerylphosphonato]}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate polyanion is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate functions of 4-O-({poly[(2R)-1-glycerylphosphonato]}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
5487785	-3.26814 3.2064035 -1.9680377 -2.4416914 0.29747167 -8.092289 -7.102644 1.4633245 -0.88453656 1.337382 8.399475 -9.028762 -0.063276306 13.163181 7.196728 -1.0549865 5.6039386 0.506106 -12.779256 6.250063 -3.0068836 -5.3899827 0.54510415 -5.783517 0.9135856 -1.5103009 -1.8341281 9.1737175 -2.5690432 -2.6944263 1.0655062 -0.5352001 4.79257 3.7540476 1.6053567 4.428308 0.28340867 1.957906 1.1001232 -2.020674 0.0366444 3.4183476 -1.0231309 -7.9849086 3.8497496 -5.547909 8.452351 -6.0422273 2.020035 6.2447505 6.8667655 -1.1753454 3.7499528 4.6501193 -1.7194374 2.2070048 -5.6111813 -5.839782 -4.991349 -1.6643028 -3.385025 -2.3132544 -3.444273 2.6714475 -0.68670523 -1.2405587 1.1979485 1.7289352 -0.67640656 5.6800127 1.9618496 -1.195353 -0.17324503 2.049577 -2.5473576 -4.128829 -8.164062 11.876539 8.297098 8.782547 0.09408568 -5.487684 0.06523317 -0.33388922 0.9636443 -0.77394587 -1.441866 -3.941152 11.156494 -4.1715884 -2.9697077 -7.123246 0.2530333 -0.04659985 3.08574 1.6316319 2.1629739 0.57435 -3.4762788 -0.066291556 -1.9663486 -8.706334 -7.541507 -3.2712376 5.7341056 3.102126 0.2918405 -7.6120396 2.8768458 -0.635716 -4.7810197 -2.2552302 -4.554093 -1.0710825 8.25968 -4.283982 2.0128653 -1.2851288 2.3278039 6.669277 4.563103 0.005497601 -4.4322553 -1.5186888 8.63235 -7.753289 6.0262136 5.294016 -5.2709603 2.428616 3.7467642 2.1041179 -7.902046 2.3735726 10.210718 5.1516104 -1.5387552 -3.764065 2.4354625 8.406815 -3.7368908 -2.2991083 -3.1817832 5.152916 10.454077 -7.1395674 -1.0953357 0.4476875 -6.5419664 1.0161072 9.400805 -3.2901807 -14.753019 3.3818574 -3.8291788 2.8069398 6.113586 0.6913383 1.2168484 -9.186083 -4.199594 0.5897818 -2.2468882 -3.491469 10.595877 -3.751354 11.692941 6.260614 -3.282848 -4.442956 1.4967165 1.9867866 6.4009924 -2.4013875 2.0572371 -2.1830728 4.493382 1.7047405 -5.090996 2.3159268 5.4789004 -1.3765695 -8.32832 -3.9212675 4.186406 -2.6136897 -6.388722 3.9317136 -0.5523223 1.3620892 4.357348 -2.6883085 1.3412628 -0.11132607 -6.4001775 -1.8833995 3.9370508 -2.9344497 -1.5576152 -1.7138925 1.8642666 -8.488166 2.3301175 3.8777437 0.5702467 0.41509786 -1.797297 -1.2829015 5.548956 2.7509906 -2.9048748 6.3921733 0.49492013 -0.3545947 4.623309 1.8180829 -1.0700325 5.318824 -1.4503614 -3.8527772 2.857768 -9.356963 -6.014107 -2.250526 -6.2071137 -1.263288 9.559533 -3.0393984 1.9770497 -5.05955 3.6336606 10.026848 1.7535613 -2.8717208 -3.870862 -0.053277098 -3.2930121 1.005558 0.28118077 -2.8689907 -0.0020094365 -6.055004 -4.96318 -0.2711755 1.8536732 -2.4123058 4.4237576 -0.53348166 -3.1077366 1.7160426 -0.12714563 5.244249 5.0174007 -0.7717098 -3.9318254 -1.2438183 2.2723172 -6.180727 1.6219578 -6.711867 -2.0030627 -5.9069915 -5.3372107 6.094863 -7.1443977 -0.29302448 -2.6615617 1.2142825 -0.24640894 5.864524 3.9653738 -3.2604158 0.2052169 9.770119 11.242785 -2.3649204 5.3264813 5.2189946 2.8298774 -0.9400981 -10.281041 -7.4331584 -7.337699 8.529962 5.772539 -5.5579762 4.570075 -0.00030893087 7.8444405 1.1452043 0.6641931 1.6361052 9.073997 -2.7284508 2.408264 -5.1421504 1.3282027 -1.5177604 1.8960809 6.4913154	7-O-methyltectorigenin is a methoxyisoflavone that is tectorigenin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a tectorigenin.
118429016	-1.0489532 7.8373413 -0.62641764 -4.1706495 -4.3463755 -8.013491 -3.8279896 4.5987597 0.19731301 0.8299899 5.635418 -8.818275 1.4180454 8.913336 0.34642258 -2.667864 1.7229958 -0.06135948 -13.987742 4.4642615 -6.474637 -7.503345 -2.9192889 -8.050354 -4.6588693 0.93414795 4.111069 7.785029 -3.645705 -7.1107526 -0.36335728 -4.1616488 1.4339256 6.298573 8.488643 7.159226 0.21117711 4.631382 -2.60199 2.0389109 0.7371974 -1.906749 -2.1915505 -5.548281 -4.006307 1.9160765 1.046795 2.7088475 -0.7737048 4.1877475 6.511786 -0.04516734 1.4242811 5.14175 1.6392909 -2.263323 1.7836363 -0.78283566 -2.646505 -2.3950572 -1.622621 -1.8604997 3.9405935 6.164553 -3.105821 2.5129426 2.6176364 3.7595012 -0.06267822 -1.0228056 3.9846444 4.0757527 -6.217955 -1.0845091 -4.3822684 -1.5763054 -6.1970267 6.334855 5.8772893 6.95281 -4.457564 -6.2628813 2.3688946 4.406616 0.95026577 -3.6951978 2.5592391 2.4866462 7.4771156 -2.6680696 -2.4722328 -2.1081326 2.4591262 1.5005984 0.20966823 4.621167 0.8571992 -0.15893096 -4.1429605 1.0652463 3.1663506 -1.5494381 -7.959814 -5.1275115 2.2585008 -1.9327441 -0.54389864 2.9714267 0.27544546 1.2790526 -3.1476433 -4.1917143 -6.665329 -4.076105 5.281522 -3.3481207 -1.0682758 3.0162687 3.9694564 8.626418 4.979687 1.4417686 -7.9435096 -2.4569302 4.110528 -5.6212177 8.713733 6.580927 -2.497543 4.0249243 6.2947087 0.60314626 -8.979629 3.4986193 11.358581 -1.3229929 0.5875502 -0.9342682 12.389848 6.543772 -2.0937128 -2.7535331 0.7775405 7.2131333 9.029971 -8.229459 -2.0093787 5.4712386 -4.636357 -0.08747676 1.7089026 0.969557 -16.40061 1.7718258 1.225969 -1.569229 6.9504476 4.418868 6.6115375 -5.867781 -5.5060787 3.456806 -4.178182 -5.631622 5.014009 -2.506742 8.38382 3.3509483 -2.525676 1.8640501 -0.93673956 6.6487656 3.405285 -3.7362337 -2.1321013 -0.11082384 9.612693 6.451065 -2.1771176 -3.2551687 0.2719778 -3.4508913 -7.0341835 0.89137554 5.171095 -3.9146094 -3.1764998 2.3876011 3.5908353 0.41474018 7.298458 7.604938 0.66824716 -2.992394 0.017679796 4.0229397 4.58816 -0.63826835 -0.49485016 -1.0771655 0.06119379 -1.7537282 4.2734013 3.617783 2.6401203 0.86854064 -0.024915457 -3.5979772 5.207207 0.42410454 4.515273 3.8235927 3.0978677 1.6248574 3.3041933 1.6263071 -0.59612036 0.94130486 1.8444866 -2.425228 -1.2987086 -1.7094616 -3.997401 2.3702838 -8.330952 -0.7106004 -0.063213766 -1.4855173 -2.3246942 0.17381121 -0.12123406 3.4563475 -0.9311792 -1.7307327 1.7030445 -4.707834 2.9107568 -0.5602932 -2.3123546 -2.5416567 0.78013843 -4.9298706 -1.2912729 -3.2513556 6.2139096 1.192947 -0.47000748 -0.14902589 -1.4314187 3.7554774 6.7204337 2.9606287 0.5923317 5.303103 -1.3156284 -2.792905 5.16381 -5.2146206 -1.3425031 -1.1567701 1.6816778 -6.555028 -4.600571 1.1254394 -3.7450125 4.4368553 3.858632 0.24414384 4.7163057 -3.0178483 2.4732323 -0.7478263 -2.7558427 2.32138 5.031506 5.2395234 0.5139071 0.28883433 1.9942995 -1.690458 -6.714804 1.3395128 -2.040666 2.485082 7.621247 -2.0581472 -2.4554975 1.7926152 7.605492 2.0352924 1.9127319 -0.47625768 8.677523 -5.9964843 -1.0179994 -6.173676 -1.4092221 0.29735798 3.3885734 3.9517884	6-[(1-deoxy-D-ribityl)methyl]-5-[(1E)-3-oxobut-1-en-1-yl]uracil is a nucleobase analogue that is uracil substituted with a (1-deoxy-D-ribityl)methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a nucleobase analogue and a pyrimidone. It derives from a uracil.
15257197	-1.6436522 4.4420953 -2.3948941 -2.5444171 1.8289814 -5.177264 -6.3107505 2.5685918 -2.0288699 1.2111202 4.129505 -5.2308316 -0.70124495 4.337832 2.6769705 -1.0556241 1.7568347 0.3972583 -9.335097 3.5729616 -4.5202265 -2.00421 -0.7780479 -4.5167656 -0.93331176 0.1478885 -1.4223047 5.9525385 -1.2134179 -3.9939804 -1.2811034 -0.66974676 3.9494984 3.0693917 -0.09142406 4.5045466 1.8213453 3.5625606 0.82592726 0.24508588 -3.1848903 1.9482633 0.8187505 -3.2530203 -2.4938831 -2.1400254 5.390397 -3.500067 -0.37336755 2.2523165 4.5226045 0.63724643 4.019495 3.6151254 0.17622712 0.1402832 -2.2285638 -3.0620477 -3.9668317 -1.4059246 -0.34663904 -0.4254074 0.23679665 2.4401908 -2.4245293 1.2285395 0.2859728 0.7537808 -0.33345598 2.8369076 1.1088423 2.5421212 -1.6054199 0.10321275 -1.5367997 -0.34699708 -2.9324906 4.6724157 4.9171815 5.4178576 1.3459492 -3.2931848 0.8444894 0.44120765 -1.465316 -0.91437024 -0.095935784 0.09981057 5.8751936 -1.492863 -1.822324 -4.5464697 0.86063695 1.3479463 1.1372445 1.8096412 -1.3789808 -0.12930693 -4.1394954 -0.23264864 -0.99758655 -2.1620142 -4.9438453 -3.0767295 1.3775872 0.5861031 -0.18587887 -2.5327542 0.9358194 2.6330595 -1.5504249 -3.5892599 -4.277696 -2.423634 4.190266 -2.5008745 3.0184193 2.6520162 0.4957039 3.5751054 2.4225087 -2.2653615 -5.8254046 -1.0443255 4.931855 -4.2489767 5.313666 3.728074 -0.10004371 0.9560977 3.5705361 0.03084138 -5.67401 3.3362343 6.085649 3.27079 -1.2525318 -3.1030107 3.4583194 3.7520213 -0.83759916 -0.5567618 -0.041326106 2.981117 6.507515 -7.559304 -2.3011603 2.8440766 -5.308522 1.1040707 6.365758 -2.7716618 -7.940122 0.6914927 -0.14755782 0.3252349 4.8565598 1.0403181 1.5715476 -4.576535 -1.8279061 -0.3839615 -4.733517 -2.3696437 2.7871988 -4.3439956 9.237819 3.498196 -2.7979996 -1.7942315 -0.77204996 -1.5203562 6.438113 -1.9600091 3.0460584 -2.9166114 3.0028484 -1.3855001 -3.3324878 -0.37792268 4.585046 -0.2926528 -3.112345 -1.6446658 4.823554 1.1680613 -4.9974375 2.228715 -1.7713032 -0.021493644 7.2403097 -1.0041319 -0.24637625 -2.3492239 -3.8899887 -1.5500066 1.6749793 -1.2157762 -0.67750275 -2.0770578 0.21912959 -5.635799 1.8912241 3.1937976 0.1423247 1.4719152 -0.596524 -1.1447275 5.0465717 1.9795065 -1.8255838 5.4909253 2.5827243 1.7212468 4.77862 1.2640967 -2.788043 0.74826777 -0.48659402 -1.122472 2.6425724 -6.7454967 -5.6056547 -1.1211663 -5.063074 -0.098882824 4.3830996 -2.2857995 0.99769145 -2.6666708 1.5077454 5.924939 0.8518523 -1.7740955 -2.017235 1.3006123 0.8720079 0.23138982 -0.76180816 0.25218892 0.6348777 -4.1764245 -2.2622066 1.4576184 0.013405576 -2.5672402 3.301423 0.47389746 -3.818208 0.18053868 2.6054955 3.0897174 3.0743744 -2.1365979 -3.9057848 -0.8523111 2.433977 -3.167493 0.053802967 -4.8037214 -0.40620595 -2.2536318 -3.352237 3.486585 -4.0391574 -0.83504045 -2.2657468 -0.4342941 0.11610374 2.0721877 1.5840251 -1.1183519 2.5645733 5.195938 9.227423 -2.9564912 0.993441 2.1182864 -1.7525606 -0.24956134 -5.485424 -5.306755 -2.1726937 3.249617 2.288472 -1.7093935 3.8526523 -1.5515991 3.065495 -1.9525867 3.1506908 1.9563311 4.159212 -3.6956918 2.2705233 -1.6859963 0.7202628 1.8208679 1.215498 3.0275106	Cloquintocet is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a carboxymethoxy group at position 8. It has a role as a herbicide safener. It is an aromatic ether, a monocarboxylic acid, an organochlorine compound and a member of quinolines.
5283143	4.0369368 7.359147 0.61407787 -6.523555 -0.73551613 -5.6534433 -4.934511 3.9961855 -8.183314 5.4815984 8.498 -7.6743145 3.4371958 1.048785 0.74873054 -4.531665 3.4363902 4.7128983 -11.532955 2.448903 -3.2185159 -3.9649348 -0.24179293 -10.467273 -4.5830407 5.479591 3.4878983 10.047627 -5.7915034 -6.406764 -0.24558371 -4.121936 -2.395413 5.7789574 10.68147 7.301799 -1.5256166 8.910672 -1.0286522 5.8083496 0.21103093 -7.067777 -0.63759667 -0.81502396 -8.804945 2.786715 -1.402379 2.121431 -2.0559173 3.854899 6.773009 5.124071 5.3944 5.9117975 1.8222636 -5.166422 -0.72410876 0.28570253 1.7106667 -4.464795 0.11507166 -9.498265 0.4820963 10.97359 3.3604782 0.9898003 1.5474784 -0.8274135 3.9664013 -6.4060907 4.1063147 -1.165232 -5.3081756 2.6449525 -1.9537333 1.7828734 -3.4004335 6.8118906 2.9795427 2.8935146 -5.1408973 -0.29100728 1.8592438 9.307279 1.713403 -2.0067074 -1.0338593 0.42116037 10.428921 -5.899846 2.7181938 3.8947816 6.611817 -1.645502 -0.43233997 0.55287415 -0.74778616 -0.17391074 1.3919973 4.3520637 4.5239954 1.8464463 -5.74446 -2.2384179 -6.3247604 5.985426 -1.7451583 2.3951416 3.476942 6.798686 -4.972809 1.8295248 -9.74673 -4.0929484 -0.78468496 -0.21778436 -5.1332617 6.703151 5.5879097 9.646391 11.456709 1.7039083 -0.12828973 0.9121368 6.017553 -14.843754 7.8231225 11.001718 -3.4144168 6.677644 9.871816 -5.544373 -4.157044 2.5505278 7.2999263 -4.917104 2.73507 1.190409 12.69532 1.8308988 -3.762726 1.0302874 2.3467517 5.3028646 8.908785 -14.521368 -4.7274575 8.364621 -6.9103456 -0.19070998 -0.32010785 -2.1188405 -8.962891 3.589687 -1.8400333 0.57758415 1.8784618 9.145419 13.257318 -1.5810897 -10.188255 5.4142904 -1.6282506 -5.6039333 7.9150963 0.55747944 4.605875 9.145437 -3.353635 5.4374347 0.6273521 8.945315 -0.9928658 2.4312522 -2.5203602 1.951947 12.410323 4.171778 -8.187483 -8.160571 1.9632652 1.2561877 -6.7654295 0.38835102 7.0870175 4.160057 -4.241185 -1.3890932 4.277505 7.414465 3.0681136 11.250398 -0.15181907 -2.6449718 2.3204398 4.551064 5.20673 4.3169794 6.0017347 1.6480256 -1.5523416 1.3757689 1.7537661 0.9784976 2.1145144 -5.556446 1.2202108 -3.5682287 3.358558 -1.1641861 -2.2767315 2.2283833 6.223099 -8.514896 3.5835717 -3.2516682 -2.1554816 -5.3127522 6.8313007 -3.989006 -3.310758 7.8415384 -5.101646 4.5608306 -15.343349 3.654679 -6.885179 0.56157076 -4.684736 6.3743205 2.6629748 1.8264049 -1.6560233 -4.3543468 2.4989686 -1.3136126 7.9355187 -2.2981317 -6.263969 -5.1090045 -3.1010725 -2.112723 2.0563197 -3.0956173 1.7825879 4.2590275 -1.3869123 -1.0997956 -4.7605104 8.446556 7.51209 0.79033446 -0.91266865 2.6714656 2.2985694 -5.06962 8.724241 -3.2027853 -7.899709 -4.822575 3.889222 -5.612129 -3.0742521 -3.8710732 3.000369 2.7714553 6.313978 -4.5520787 7.6187043 -2.6656215 -4.235465 -2.8219738 0.6361738 2.1991522 -0.10003418 10.850875 -1.994826 0.6379638 6.277177 -4.469357 -7.310956 4.0724096 -2.6489692 1.0304229 7.5614715 5.127256 0.833101 -2.025713 7.17007 6.455395 6.497694 1.8019907 5.1185384 -1.3523495 1.9926667 -3.8493714 2.7903655 1.0408632 3.4177508 3.1584866	5(S)-HETrE is a 5-HETrE consisting of (6E,8Z,11Z)-icosatrienoic acid in which the 5-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite.
6921820	-4.1345572 3.125106 -0.22990084 -0.7970397 -1.437332 -6.826857 -8.480469 -3.8204136 -2.1027 2.1617496 10.128136 -9.769225 1.4178376 14.983467 7.2706156 1.6008763 5.4500284 1.7167802 -9.149779 8.7957 -2.322429 -0.5513368 0.9995955 -8.094512 -1.9167436 1.6764407 -3.1724625 12.652689 -1.4161618 -0.40687948 4.3923254 -2.0398746 5.388343 5.3839417 1.1081338 2.842575 -0.22503999 2.4990141 0.5872386 -2.1478362 -2.5390213 3.4489682 -0.5017314 -7.1511497 6.281126 -9.97416 7.3042984 -8.38523 2.8238406 4.107389 5.9484525 -5.207567 3.7194784 3.734467 0.5121433 2.8770742 -3.416263 -1.9255606 -5.183027 -1.4800235 -5.914115 -1.3964969 -7.0163507 7.4351907 2.8664021 -6.0361686 -0.0056247488 0.010382138 1.4915168 2.8501275 1.0311581 1.7054554 -0.95558107 1.3589246 -1.0110658 -3.300116 -8.915608 11.690263 8.589772 7.852606 -0.146755 -5.108727 -0.9589341 1.3512363 2.5608647 -3.2021747 -3.4028819 -6.0646763 14.169611 -4.2366314 -2.670511 -4.4525995 0.8113532 -0.08506344 3.2391703 3.0246232 1.3014781 0.40296492 -1.0639951 -1.8398539 1.6867555 -10.065642 -7.9010043 -3.7257473 4.1787157 4.253558 -0.28534657 -11.024394 1.7980123 5.9507537 -3.3850322 -2.6579583 -5.345878 -1.4443524 8.809037 -4.660525 2.911356 0.6465519 2.0169816 3.1398485 4.88216 0.6972119 -2.9615488 -0.07284996 9.867734 -12.049965 8.647626 4.6603174 -5.2812824 3.2185287 3.0134788 1.1236854 -10.199764 2.8786378 9.764142 6.4757776 0.73104924 -0.21923149 4.4071593 7.110532 -6.7714005 -1.6532487 -2.1951988 2.6404793 7.200588 -8.460253 -2.2067595 0.53852355 -4.924478 5.2723145 5.364626 -2.1645901 -12.962672 1.8494062 -2.3939326 4.555749 7.2235937 -0.60171545 3.3552082 -7.6273923 -7.7483644 -0.1507414 -4.6417027 -1.7681868 7.986093 -4.471931 8.733087 6.9619584 -3.6524687 -2.8645577 1.3506763 0.8049561 5.353693 -1.5315708 3.4766366 -3.2142718 1.9888048 6.047889 -6.7250085 1.2483587 4.7551384 0.7352558 -5.5263214 -3.9361796 6.416156 -4.6817484 -5.7902846 3.7408128 0.16043687 2.9214768 1.9682953 -3.2759185 3.1556501 -1.2579013 -4.609985 0.7231765 3.0076692 -4.271634 2.1633687 0.059674025 4.930299 -4.028431 4.666286 3.4871614 1.3997122 0.21809182 -3.0998027 0.89981663 1.6703889 5.073222 -3.2094836 4.5670676 1.1908877 -2.27556 5.6142793 1.6155399 -1.5789652 3.9052634 -0.40373886 -1.10841 8.524121 -9.24255 -6.2490983 -0.0020352304 -6.921948 -3.4645872 8.500477 -2.6874323 -1.2972797 -4.5415673 2.8477998 9.67413 0.42943406 -4.7280746 -0.7522005 3.0544658 -2.1290452 1.5448734 -0.94828534 0.1424305 0.27333993 -5.451739 -2.9157424 0.18354218 -1.301544 -2.5513728 4.4500484 0.60310453 -2.984891 0.9405861 -0.68014807 6.192659 7.1854253 -0.0068003684 -3.9880998 -0.40038198 2.0243967 -7.0771275 1.9206403 -4.9620633 -4.3387027 -5.021995 -5.474266 3.4217844 -8.61755 -1.221873 -4.2653084 1.6958575 0.5778109 5.0652013 1.2882388 -5.5671935 1.1767551 9.419841 10.935107 -6.6039686 4.296911 5.0271335 0.82293266 -1.9976428 -12.205907 -7.73736 -11.109562 6.359952 7.667337 -5.3578854 5.231475 -0.5130901 6.855379 -1.6772224 0.75406086 0.57446444 9.9261 -3.184932 2.9519653 -4.445125 -0.87479997 -3.1940486 2.3156495 8.019448	(R)-tetrahydropapaverine(1+) is an organic cation that is the conjugate acid of (R)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrahydropapaverine.
5282869	3.896881 5.6722417 1.0598259 -6.744347 0.043359607 -7.112122 -3.0590496 4.686811 -6.742164 5.1757803 7.564211 -8.592182 3.0333567 1.0659174 0.5729966 -4.960398 1.9913256 4.964607 -11.125529 2.5023394 -4.7698154 -4.2662234 -1.127087 -11.803037 -3.9958746 6.934349 3.196216 11.483351 -6.4649315 -6.1139307 -1.2833564 -4.218954 -1.5599034 6.522956 9.288072 7.171317 -3.0415952 10.3927555 -1.0704948 6.629829 -0.99215233 -7.2955217 -0.1354103 -1.2896826 -9.372822 1.4852546 -2.0536628 2.0181708 -1.6836041 3.9781785 6.2371397 4.4301977 4.9270983 5.811964 2.7640078 -5.4323206 -0.4559972 -0.16182894 1.9739033 -4.323266 -0.43110454 -9.664163 -0.047458827 11.169854 4.096805 -0.25961134 0.63009125 -0.20654434 4.7182746 -5.8086786 3.6293676 -0.8185444 -5.8230968 4.3027034 -1.7580603 0.57102853 -4.3058233 6.887275 1.6784036 3.1808748 -5.7203746 -1.7567778 0.72206455 8.801699 1.9406753 -1.5648224 -0.44986832 1.6104696 10.363861 -5.252398 3.032452 5.0419507 6.5333776 -1.2067711 -0.27034828 -0.08514759 0.059515566 -0.64098084 2.6824265 4.765462 4.5079727 2.8191276 -5.7965217 -2.0638998 -6.9372396 6.314949 -1.2366228 1.2651048 3.9841006 8.576678 -5.923682 2.887309 -9.705708 -3.3036692 -0.42564762 -0.04130473 -3.607366 4.926352 5.4120207 9.943612 12.016127 2.4113302 -2.4341893 0.40420404 5.298032 -15.853641 7.72749 10.543463 -2.2710998 6.3258667 10.098007 -6.152739 -3.8920016 2.9532845 6.930941 -4.6948905 2.8524613 2.7295332 13.429212 1.2104108 -5.6968894 1.4018838 2.883844 5.672689 10.010052 -14.498239 -5.4964795 8.695569 -6.9206853 0.2797618 0.86173886 -1.2762405 -7.989998 3.1668105 -2.597025 2.2513242 2.9563422 10.123715 14.240931 -0.70869577 -10.725074 4.8898454 -2.8753788 -6.5098643 7.0475183 0.38452694 5.5811014 9.713387 -4.2366686 5.890557 2.0927403 9.5314865 -1.8571339 2.4023805 -3.0970118 1.2054555 14.35441 4.9352894 -9.775873 -9.6091385 2.7433019 1.1177608 -7.1366787 0.20509514 7.043616 5.1543784 -4.8155603 -0.8558416 4.8115273 7.9983087 4.0345116 12.352551 -0.29940712 -2.9244783 0.9125369 4.525077 4.890566 5.1612105 6.534755 1.1323947 -3.8413444 0.8224325 2.8726056 2.1284254 2.8602552 -6.313166 1.1588413 -2.6769567 2.5575378 -0.87324643 -2.9647677 1.408458 5.032299 -9.562274 2.8567455 -2.8878026 -4.2658935 -4.2378497 7.9165483 -3.6351354 -3.0164344 7.3760643 -4.8394775 5.1203027 -16.027534 2.5498862 -6.55087 1.6115732 -5.262821 7.0406322 2.6646378 2.1636586 -2.902603 -4.6930604 1.9703522 -0.986297 9.274009 -2.179123 -6.2691846 -4.168487 -2.3939433 -2.463015 1.7894084 -3.1558769 1.629474 4.1385856 0.042170882 -2.3986952 -4.538943 7.1301694 7.266766 0.5891462 -1.5531912 2.2850235 2.1340482 -3.8805833 8.0204 -4.033098 -7.7534437 -4.208075 3.0615191 -6.7336144 -1.7468764 -3.4189723 4.266012 1.937529 5.5523143 -4.914702 7.5520506 -3.4052668 -5.6049747 -2.9341803 1.8851442 2.9356728 0.40325058 10.955761 -2.5525599 -0.625641 5.7184362 -5.028196 -7.1135006 2.6204414 -3.26257 -0.9132432 8.195082 4.4385366 0.8134768 -1.3147508 7.8021827 5.567606 7.497814 2.1931593 5.300287 -0.8914629 1.8568293 -4.810987 3.470386 0.95519656 5.253804 4.270399	(15S)-hydroperoxy-(11Z,13E)-icosadienoic acid is a hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (15S)-hydroperoxy-(11Z,13E)-icosadienoate.
139036279	-2.6240067 6.511711 0.11563036 -7.5635195 2.4238415 -11.360737 -3.5827794 5.3638277 -5.2505603 1.1159968 4.792946 -8.294641 0.33015803 0.43717763 -0.57867515 -3.3903956 -0.06812987 1.1484785 -12.034476 6.2841616 -8.762901 -5.7410655 -3.2585957 -9.145628 -1.9726164 2.2447689 2.325702 5.125094 -4.929609 -7.4605746 -0.830355 -4.360642 2.7434044 5.036252 3.110468 5.942912 -1.0475279 7.133021 -0.48512203 8.638781 -2.5051553 -1.0859845 -1.2265928 -2.0723763 -9.912794 -1.2940979 2.0943263 3.716168 -3.2072637 7.918443 6.2872696 3.0857818 2.2181835 4.756992 3.2501929 -3.7373033 2.9188857 -1.6031486 -2.9452944 -3.5790765 -3.411336 -2.8445458 7.5985 5.047175 -5.881115 5.9481273 1.8729221 2.3928432 -0.9205384 2.314891 -0.034789562 6.919967 -6.4674296 0.6351168 -4.7631364 0.19430771 -5.339742 2.5302384 3.1155143 10.046469 -6.7714562 -4.2464395 -1.1114826 6.075404 2.9005175 -2.7423673 3.846937 3.85927 8.646726 -0.1512377 -1.0315064 -0.6684286 -2.3018136 3.9436374 -0.68685126 1.3266456 -0.42787403 -0.55743873 -7.5430126 2.9682317 1.2439861 2.5633261 -6.6520967 -5.8780365 2.0224543 -3.3431058 0.71148 -1.4081297 0.6360527 5.738674 -5.166744 -6.892434 -7.6121497 0.2390222 5.608966 -5.6235466 4.831021 5.075221 3.9084613 9.152452 4.3058767 -0.19407247 -9.957476 -0.3782254 7.464589 -9.666691 9.820614 11.807159 0.22653826 4.0409946 13.823913 -0.06376711 -8.544942 7.976934 10.552792 -0.17469718 -3.7030528 -5.2363157 12.309463 3.4236927 -4.0119686 -1.5702351 3.3242245 8.701231 14.906352 -12.493057 -3.1369855 6.9546394 -10.998166 2.8813915 8.218899 -1.2304952 -10.79137 3.0978396 -2.903047 1.4550958 10.461552 3.989293 8.109252 -6.8536434 -8.145639 0.7239562 -5.5663886 -8.927815 5.446288 -8.296936 14.279825 4.6056814 -4.090087 0.09033102 -3.0211937 4.2848215 5.0309 -1.6159742 1.322083 -4.984434 13.859829 7.977368 -12.533613 -13.4021435 10.215863 -3.1691558 -6.4516973 1.5242587 9.68153 3.0865855 -4.77734 2.1194687 3.458459 4.624787 12.117483 6.1991677 1.1209477 -5.4275813 -6.2698345 2.4836595 3.8364968 3.2150273 0.5934959 -3.4008687 -4.2471013 -10.413635 4.4031277 4.102354 0.4147725 -2.0570636 4.3539095 1.894719 7.1177416 5.660788 -0.011653669 5.7469797 1.6577208 -2.184142 4.9393663 3.5458694 -8.9322405 1.569666 3.5471683 -2.5271025 0.35385758 -0.16724807 -5.9127297 2.3984857 -14.338109 0.32403913 -1.6982844 -0.03088203 -4.3047557 3.2160428 0.15707222 5.9866285 -5.491351 -3.3027754 0.32653424 1.9073315 5.06363 0.2776638 -0.66038835 1.0775979 4.2495465 -3.2732005 -1.8977545 -1.4047027 3.5665686 -4.7998266 0.32765853 -0.97332186 -5.1207166 5.9025693 7.683909 6.105392 -0.03555365 3.2052135 -5.7463145 -0.45976302 9.05546 -9.743585 2.6747541 -3.246178 0.47514212 -7.11919 -3.8476946 0.8974512 -0.38182843 -0.70056427 4.318141 3.407862 6.5109477 -2.2929852 -1.6245761 0.5356752 2.7793438 8.3209305 12.320177 -1.3924494 1.0411412 1.4154903 -2.200523 -2.5803363 -7.0581303 -5.6971025 -4.1871567 4.9297194 9.229921 -4.171746 3.597121 1.7876908 6.542477 -2.1556597 10.733974 -0.605757 8.858748 -4.798603 0.28061855 -7.0917907 2.0938003 0.6451917 5.112819 5.215064	Ser-Trp-Lys is a tripeptide formed from L-serine, L-tryptophan and L-lysine residues joined in sequence by peptide linkages. It derives from a L-serine, a L-tryptophan and a L-lysine.
83887	-0.6550974 1.9065245 -1.5498807 -1.713985 -0.6140151 -3.917749 0.48730817 1.7257906 -1.1909876 0.29963008 0.5253157 -3.8138034 -0.22825956 -0.81905246 -1.1727855 -1.13266 -0.14552903 -0.5145574 -4.685953 2.658219 -2.262565 -3.246429 -0.61013305 -2.793167 -0.77687436 0.49247417 0.44796818 0.9542328 -1.4833004 -3.057243 -0.31072342 -1.0124519 1.248457 2.8705578 1.229137 2.3863242 -1.0826218 2.669105 0.8553462 3.4930995 -1.9862627 1.3500239 -0.6269529 -0.27250278 -3.620656 0.76752067 -0.31670767 0.92764425 -1.3271626 2.164898 1.7148957 1.251821 -0.051171347 1.7508838 1.2042358 0.44521135 0.40187016 0.22509639 0.21697369 -1.6768968 0.021870315 -2.5739124 2.7185764 3.117648 -3.0063894 1.8770022 1.981149 1.4977064 0.01576245 0.9094627 1.5510887 2.1375146 -2.4604175 -0.09894472 -1.3826294 -0.9955977 -1.4442796 0.67486274 0.16587669 2.4865236 -2.6494677 -2.2306578 -0.71077704 2.27743 1.8381205 -2.3650613 -1.1016867 1.9033781 1.5490782 0.08769584 -0.8124726 0.2289437 -0.433151 2.304875 -0.44900697 1.0254035 0.3352996 -1.2342345 -1.6157677 -0.32395598 1.4710228 0.14067006 -1.6550499 -2.070548 -0.9542293 -0.9574242 -1.4037429 0.56485003 -0.91094273 0.55123645 -0.91283214 -0.99286157 -2.3618577 -0.2553506 -0.046746567 -0.87964016 1.7086546 2.1201081 0.903774 2.169636 0.013670128 0.21223132 -2.7493818 -1.1259547 0.08561768 -0.9573339 3.09756 3.269688 -1.337522 -0.5731215 2.774755 0.7631184 -1.975546 1.4377301 2.8225076 -0.24468578 -0.8246599 0.43871307 5.8445454 -0.14415365 -0.68859935 0.049774796 -0.06400116 2.0643225 4.4454007 -4.032685 -2.080256 2.4560647 -1.2654083 1.0504624 1.1850493 -0.8966685 -3.0315716 0.7300288 0.1605252 1.6504545 3.9641452 2.2234018 2.4413586 -0.6508882 -3.3717122 0.2689606 -0.5660463 -1.7682707 -0.07205999 -3.1888876 5.3199844 1.6899946 -1.1993546 0.17642486 -0.192476 1.5618362 2.1904318 0.42919797 -0.30289316 0.039815187 5.454785 2.4460673 -2.5069733 -3.3110178 1.9125763 -2.1097791 -3.5220592 0.30150902 2.8203053 1.944512 -2.078682 -0.5078822 1.9779761 1.4258795 3.7852669 2.7330885 1.7540692 -1.8159077 -1.2154086 1.1451528 1.7380356 1.2053692 1.0615261 -1.6341362 -3.4684567 -0.4643595 0.4802508 1.5592608 -0.30546457 -0.5246431 1.944143 0.20860058 2.2534468 1.7077845 1.1195694 0.9298042 0.08905734 -0.25310373 2.3962297 -0.11058343 -2.6210494 -0.938521 2.7825277 -0.058891132 -1.247699 2.1146479 -2.1866362 2.7150054 -4.290355 0.30353236 -2.2500546 1.7996328 -2.5637608 1.739865 0.57204413 2.2747002 -2.3216658 -1.234684 0.4379852 0.8397484 1.8146061 -0.0730471 -1.3644217 -1.1575013 0.39050046 0.22659346 -0.41365874 0.4908562 0.6213012 -2.4444623 -0.6514975 -0.6050539 -2.0986545 -0.37622347 3.1950855 1.1771622 -1.811127 1.1678073 -1.1395658 0.34674633 2.9398131 -2.3767028 0.5212939 0.09193671 -0.047076166 -3.102227 0.11877166 -0.50353605 0.36156058 0.5088126 2.5191507 -0.101380125 1.7600173 -1.5924872 -1.5044245 0.6832046 2.0252664 2.212649 2.172635 0.27033767 -1.3437374 -1.0582082 -1.3255342 -1.3518095 -2.8174314 -0.3089941 1.324084 0.14605393 2.1889453 -1.4177151 0.99986833 0.44489282 1.7003217 -0.82321864 4.350986 -2.0914915 2.1535676 -1.9494395 -1.0134653 -3.3340836 0.19851641 -0.101082765 2.7357535 1.9015267	D-aspartic acid is the D-enantiomer of aspartic acid. It has a role as a mouse metabolite. It is an aspartic acid and a D-alpha-amino acid. It is a conjugate acid of a D-aspartate(1-). It is an enantiomer of a L-aspartic acid.
57971952	-5.0163 16.044619 -10.3982725 -4.622566 -5.7094846 -21.910063 -10.68903 3.7944827 -4.908601 7.0131626 3.6266904 -23.765127 -4.303531 10.87184 -5.319399 0.3334033 4.5426817 2.673912 -32.805904 11.66144 -20.17956 -19.067514 -10.671707 -21.140156 -10.750983 9.05302 4.905617 23.279001 -10.116925 -13.656313 1.5883895 -13.109362 2.7925434 20.916628 20.995844 9.155579 -10.338787 6.293224 -11.103819 6.439946 -7.554889 -1.1148832 -1.2017612 -2.1312091 -19.232243 -7.388442 4.229386 10.390134 -0.700695 19.51006 15.011393 -1.1529208 10.927158 7.6540465 3.1769109 -3.6919384 1.6538284 4.2020698 -5.8637724 -7.7460203 0.77238 -11.19145 6.129616 21.90042 -6.611738 -1.2084779 14.385647 12.808445 -1.4793341 -2.0342767 -1.6968455 14.231384 -16.306993 -2.5909903 1.227317 -9.929263 -16.478859 24.659185 15.324522 18.702976 -9.934785 -14.339251 0.65524644 19.980356 6.6191564 -11.02043 15.157564 0.6235268 33.372036 -13.671858 -0.9388071 -7.40732 -0.69875747 6.322427 -10.284412 16.634148 1.9666499 2.0708232 -8.601683 0.44035852 5.015075 -5.761749 -25.176655 -7.421669 20.536694 1.1156722 -6.501435 0.4738501 -5.7693315 22.11022 -14.865543 -12.276656 -14.136195 -2.9908013 23.372988 -11.506678 2.4212778 8.542196 16.567602 19.43323 8.439653 -0.14103693 -25.850285 -3.6325777 17.53584 -25.86924 30.964184 22.771545 -5.7150784 15.687077 21.823612 -4.9050713 -25.034592 16.652546 31.589878 -2.5721858 9.26175 2.4817233 24.753876 12.956649 -8.698233 -7.218715 -0.81177264 18.038582 30.185654 -14.349607 -10.020136 22.108269 -17.067648 -1.3466561 9.270761 -1.427926 -37.36078 6.182549 -0.31138775 -4.606646 29.816074 14.5264 19.838303 -17.50854 -21.159449 2.7644236 -26.670456 -11.569956 5.9108787 -11.172268 36.296375 18.069628 -14.859157 -10.140924 -5.5329366 17.28772 14.558176 -4.6999946 -5.431664 -9.08612 21.593939 26.002106 -16.86865 -5.546063 0.64786845 -0.36481363 -17.910883 -3.386043 16.644083 -5.9012322 -2.006564 6.2580094 14.163986 9.22385 19.395285 19.273392 4.9491577 -6.703466 -7.0793467 10.346172 10.184417 7.8316803 2.5489163 3.6790166 0.8449843 -12.847064 11.93415 17.140778 8.377074 1.9424558 6.1892824 -10.551259 6.5977144 6.977772 14.473557 2.5074234 3.098088 0.01136975 7.8100705 10.738477 -3.8354373 -2.7499304 -1.6655642 -7.239583 7.4138145 -18.216703 -10.076115 2.8350062 -32.956245 -10.1517725 -5.1175356 -3.3218534 -11.151364 6.0787807 2.202358 8.450544 1.3183554 -2.3566127 5.460144 -1.5016724 15.264465 1.5092988 -1.6642617 -9.260723 -4.271075 -11.452338 -3.8263614 -1.2959944 7.019062 -4.8764644 0.80279744 -3.034661 -8.809185 1.8998581 25.15409 10.467541 -6.320115 11.197259 -7.455196 7.643404 15.230281 -18.072372 -6.242027 -3.22162 -5.0754642 -13.924263 -15.069069 1.8634019 -6.4155493 0.27842277 5.121665 1.1050783 18.224398 4.02238 1.6498241 -10.265983 -8.152073 9.250123 22.68383 3.4088736 1.7039379 -3.9322522 -0.70542675 -12.021048 -22.483885 -8.073159 -6.1101074 10.821195 20.729256 -12.323985 -9.802235 3.282603 21.965578 2.6961465 8.061038 -10.871802 31.887316 -12.180631 -1.2754447 -28.794575 8.274214 -4.5661073 3.1713583 12.626128	Pneumocandin B0 is an echinocandin initially isolated as a very minor bioactive fermentation product of Glarea lozoyensis (originally known as Zalerion arboricola). Subsequent random mutagenesis work and optimisation of the fermentation medium permitted the industrial production of pneumocandin B0, which is used as the starting point for the synthesis of the antifungal drug caspofungin. It has a role as an antifungal agent and a fungal metabolite. It is an echinocandin and a homodetic cyclic peptide.
16124714	-4.284311 14.411886 -0.5430753 -23.561787 -2.311101 -25.408812 -5.1105285 9.59961 -13.598128 1.7978112 14.31543 -22.150515 3.7888238 -1.0273349 0.3758316 -11.596654 -1.2601603 -3.7750509 -24.078764 13.69937 -25.759146 -14.808341 -6.5338945 -22.931309 -9.955421 2.983187 13.430014 16.976381 -12.01486 -19.01925 1.1202867 -12.531056 0.00054976717 18.29505 8.413704 17.497383 1.8869766 11.896349 -4.442371 23.6441 -6.5997376 -0.5929871 -5.5793514 -7.8026247 -24.843904 -6.135785 9.901774 3.368621 -5.6177745 19.528173 20.450256 8.186498 3.9076548 13.7045355 10.622944 -4.99205 12.278148 0.31900835 -5.628196 -7.9598236 -3.5150814 -11.938335 18.521711 13.106417 -14.674948 10.933032 13.692537 8.597093 -1.1512007 2.5121818 -1.1143173 19.603476 -21.7843 -1.0762708 -10.9522915 -1.1579298 -16.249556 1.5460632 8.751405 25.058483 -16.357925 -8.997975 -7.268663 15.540693 10.218544 -11.949501 1.7983773 7.960647 21.819359 -1.7140955 -6.322123 -4.0276675 -4.29356 12.431852 -1.095393 8.526555 1.3440349 1.2274123 -18.754414 7.041332 3.238214 1.431565 -13.093492 -11.189832 5.2893124 -9.455097 -8.951216 -3.7432456 -3.58804 16.781252 -15.172027 -20.964617 -21.02183 2.803486 8.427325 -8.498314 9.75554 16.08949 3.3879335 20.618885 8.208334 -2.1290402 -14.244667 0.32949683 16.193026 -23.780273 27.866415 28.161568 -1.4388123 8.12275 33.608685 0.5346136 -23.783518 17.466951 18.127785 -4.701587 -11.735504 -8.189233 30.109642 5.380609 -8.133488 -9.597942 0.965112 18.153717 26.262297 -33.26583 -4.069813 9.948325 -21.261333 0.3111437 10.690135 -7.56884 -23.76881 13.249113 -2.0956852 -5.795975 16.215628 8.223815 16.76528 -18.052612 -19.856558 0.17576553 -10.19272 -21.248707 10.930902 -18.31046 30.552364 11.235052 -13.010691 -3.4166214 -11.33409 14.007509 9.305586 3.3668897 -1.108738 -13.962102 28.156273 24.506807 -31.987103 -33.891922 23.951742 -5.2547774 -12.865529 10.726829 19.125883 8.390137 -12.32518 9.739656 6.8930225 16.969843 22.86542 14.178518 4.3327947 -14.843854 -8.030309 -2.217291 13.280082 8.5356245 3.0917294 -5.526907 -8.182632 -16.713926 6.855359 15.577819 -5.3453226 -3.557052 15.49761 6.232615 17.5223 11.988645 4.6460905 5.265447 2.460178 -2.9740953 9.26613 11.509452 -19.72389 3.6164176 7.0072083 -0.6457464 2.5837224 1.0147574 -16.47266 3.9198139 -28.056036 4.1043286 -0.08134173 7.020329 -14.255386 10.118916 1.5236595 14.593849 -17.822342 -11.695219 9.238232 4.4762483 8.146044 -0.55513656 -1.3860546 2.3867166 7.7569866 3.1361358 -1.1946064 -4.6634374 7.688519 -10.369874 -0.35746312 -2.870027 -15.87947 8.317552 20.990442 13.05605 2.003436 8.302893 -16.404337 -1.0982606 20.716038 -7.7122 7.6951604 -4.3582535 4.7648 -15.649679 -11.547126 4.568529 -2.507178 5.0693026 8.334817 11.432901 16.074295 -6.7938323 -0.16185904 -4.735415 4.560111 17.43652 27.838907 -11.335471 3.0032935 9.044228 -6.620314 -4.1368456 -20.104933 -2.217009 -6.74902 17.578318 22.030958 -2.3725045 3.1692054 5.3827815 13.963604 -6.935055 27.866695 -0.88869166 18.564003 -16.162645 -6.4565687 -21.22537 0.63406616 2.1094036 10.279683 10.13951	N-(3-{[(N-{2-[(alpha-Glu-Leu-Ala)NH]ethyl}-Trp)amino]methyl}benzoyl)-Leu-Thr-Val is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine It has a role as a peptidomimetic.
25201443	0.46533674 0.9184445 0.8723687 -2.1930346 -1.1201944 -2.9592159 -0.47229433 0.68644434 -1.304581 1.0537968 1.9004827 -2.314124 -0.37850386 -0.82767445 -1.1131325 -1.3231719 -1.4340634 -0.34540942 -1.8216132 0.9699188 -3.576935 -2.335177 -1.6010917 -2.2294707 -0.5142483 1.0296454 1.1521603 2.0343592 -0.22374946 -2.1274462 -0.46374148 -3.1814425 -0.97241104 1.9136016 2.133904 0.92109555 -0.43771797 1.7073283 -0.0009579584 2.562016 -1.2062736 -1.7939858 -0.31372282 -0.14862604 -1.8251417 0.6755247 0.6690906 0.1284428 -0.60254854 1.6886809 3.0732071 0.22738422 1.5946959 1.3411022 0.9082892 -0.37422627 1.8303835 -0.7821566 -0.9259746 -0.44504765 0.5722097 -1.4845849 0.95152324 1.5982243 -1.0597422 0.5975914 1.4764336 0.19954085 0.7727733 -0.6094588 0.2810437 1.5642236 -2.1738045 -0.98777926 -1.930048 -0.40724435 -1.5533185 0.1507166 -0.13852426 2.089946 -1.2523112 -1.5019416 -0.8497052 1.3439747 1.0848951 -1.8137746 0.4327438 1.6078091 0.4031133 1.0333077 -0.80873233 0.9543499 -0.71948504 0.60707754 -1.69035 1.5845367 -0.051422685 0.46243235 -0.8185539 -0.59239376 0.97884756 -0.2808987 -0.9080601 -1.3356173 -1.3361759 -0.7712898 -0.737117 -0.7687861 -0.3978912 0.8212578 -1.2886752 -1.4153432 -2.1355324 0.71703696 1.1872729 -0.37262166 1.1543312 0.34003222 1.1685591 0.8396485 2.1859393 -0.46287754 -1.5234354 -0.62698764 -0.37625784 -1.7493404 2.365335 2.6758246 -0.058975607 -0.39474863 2.5154207 -0.6445624 -1.811808 0.5273686 0.18562561 0.018469922 0.12733719 -0.40109187 3.95777 -0.47915414 -0.8879522 -0.56824714 -0.08358827 2.369926 2.3632836 -2.5842927 0.7659968 1.4949595 -0.30735415 0.5064915 -0.14341334 0.5228091 -3.192699 -0.4167463 0.75709116 -0.09917553 1.8522235 1.3154641 1.2143964 -0.069629915 -2.463368 1.052569 -0.11010939 -2.313387 0.16385572 -2.5550745 1.6111975 0.9554099 -1.7694966 1.479824 -0.39553896 1.9677994 0.63691145 0.17978153 0.13623163 -0.70395565 2.3168318 1.7097454 -0.7175931 -3.513325 2.1304939 0.40693665 -0.9757109 0.48509973 0.8913433 -0.4001041 -1.9400505 1.3746438 1.3591052 2.6169932 2.5598717 3.8168297 -0.46327782 -0.6258321 -2.2443275 0.38817126 0.586754 1.1341821 1.0995547 -0.14934088 -2.1502259 0.20504016 0.90677345 1.9496986 -0.40448922 -0.31524912 1.1543707 0.4735111 1.1763781 1.3185546 -0.15367505 -0.80301434 -0.4967208 -0.17847253 0.35934615 -0.3255743 -1.7534202 -0.82191217 0.8063253 0.42770755 0.08227962 1.1426967 -0.66310275 1.0590073 -3.0016584 -0.247695 -0.29692662 0.38373607 -2.2967832 1.5262738 0.08118475 1.6414738 -1.569433 -0.9862403 2.5023465 -0.37267634 1.7827111 -0.55956346 0.10786945 0.46209097 1.2347414 0.8761385 0.050254285 -0.925089 1.3516548 -0.99452525 -1.2512792 1.2856026 -2.1526415 0.15928692 2.3234656 0.89993584 -0.26809233 1.0306715 -0.22611953 0.018194094 1.760533 -1.9717264 0.9872564 -0.0770151 1.206069 -1.0975962 0.6605761 -0.68043345 0.60658824 1.735924 0.8197561 -0.08451663 2.5107293 -0.4093081 -1.0448748 0.14641318 1.6756117 1.8339108 2.2614503 -0.68708175 1.380832 -0.21510108 -1.5804558 -1.4936299 -1.5419836 0.3520797 -1.3668925 -0.11963642 2.4405699 0.04362386 -0.23343077 0.22744109 1.085397 -0.5922755 3.928048 1.0256894 1.3200331 -2.469012 -0.83224165 -3.074676 -0.9997915 0.20025887 2.0032701 0.9360898	3-aminobutanoic acid zwitterion is an amino acid zwitterion that is 3-aminobutanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid.
53239742	-0.5012633 23.298573 4.405572 -40.024857 3.4758286 -45.597935 -7.439362 20.636616 -12.034389 7.930509 15.21408 -31.034576 -2.9165306 -14.686765 -7.5610957 -20.673416 4.375787 -4.2291584 -38.93238 24.462385 -35.77417 -30.543125 -23.59142 -37.348328 -17.989624 16.388317 25.950134 23.470913 -17.959518 -33.684097 3.5327015 -16.219444 4.607047 34.723 21.203346 19.267584 -3.3021362 28.623188 1.9264276 40.062187 -20.986029 -3.404028 -2.5141964 -0.06551154 -43.879574 -3.4038663 1.1655183 12.911121 -13.648473 36.188267 27.293665 11.524219 9.912743 18.93868 27.2245 -4.186347 20.797834 11.747588 -5.1880107 -12.8799 1.6711912 -18.899212 30.160421 19.268215 -23.971525 15.77306 21.10696 11.398479 3.5707843 2.857778 3.099389 27.166935 -34.072475 6.5908647 -16.77092 -5.1675224 -27.062841 5.262127 6.9621124 29.464869 -41.11966 -28.307413 -15.899386 28.631632 26.1745 -20.467068 5.826355 20.739386 34.340504 -4.7565994 -4.4514384 1.6666024 -6.846188 25.200178 -4.943917 3.1015477 5.008463 -5.7056675 -16.958351 9.780769 14.465496 8.661876 -28.946388 -19.1483 5.882402 -9.808654 -17.059381 -4.6876364 -4.73224 35.179173 -32.195854 -13.989607 -21.001581 7.836163 19.523136 -20.030096 4.8136272 24.246426 13.78407 30.840641 19.415699 -2.0022078 -27.312979 -4.7759156 22.412258 -42.806355 52.004177 46.555077 -9.350442 21.721577 43.180775 6.436385 -32.30619 38.90225 39.855972 -8.69473 -6.4952106 -4.872849 61.14502 7.7340617 -7.0671716 -14.198702 14.911716 32.21634 44.576035 -48.607178 -13.419436 34.894737 -37.93025 1.991442 18.936893 -0.38712847 -20.16962 12.257244 -6.82977 0.47226682 42.118107 22.981867 42.017292 -19.149181 -53.511375 -0.44858232 -26.449306 -28.773876 11.227723 -33.875744 61.0994 19.360823 -27.6659 1.397759 -10.478047 21.587767 17.272274 2.59307 -2.0698156 -17.2962 49.426216 46.20262 -48.22805 -49.156868 24.370085 -5.6295037 -25.061977 19.390144 29.535814 14.441798 -6.535644 1.0712078 14.737431 26.646767 40.464977 29.875069 9.570523 -18.142683 -15.844757 7.88682 15.615939 17.404488 10.171616 -5.9424024 -19.024277 -18.92345 13.562682 30.730091 -2.5834384 -8.912589 19.60208 19.610315 17.77904 27.018978 8.44987 1.5564713 1.5194396 -10.618523 11.546419 19.953222 -35.458725 -8.107148 14.789831 1.2789414 7.7717075 11.780515 -23.742643 15.093863 -38.554447 -1.2936611 -13.340082 12.758504 -27.671524 21.490992 -4.4273324 5.7422066 -34.175785 -14.340091 11.947077 17.318817 28.39757 1.9799969 -9.7944765 3.6018639 14.528554 -0.95179796 -9.9477825 -4.547129 14.803233 -17.286592 0.95212364 -5.6977015 -23.509115 10.849037 41.54362 15.399514 -2.6153286 16.78538 -13.129972 6.7592053 36.760853 -24.746954 5.115131 -8.841204 3.016724 -30.684978 -6.2190714 2.0540857 5.996882 -0.7849535 14.163508 18.075294 35.164284 -16.479803 -12.237122 4.3286123 15.812918 21.16613 42.958134 -1.8402872 -10.895219 -5.433394 -12.296426 -1.8044283 -25.020996 -1.6722298 0.28204578 8.168347 33.734665 -7.704168 -1.9350597 1.3065382 23.542267 -10.615993 47.18986 -11.899232 36.223217 -12.870552 -5.42001 -41.9553 7.787526 -1.880761 24.20177 19.66265	Gly-Cpa-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 4-pyridylylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
6440666	0.73844624 4.39326 -0.36533624 -3.9199045 -8.133827 -5.0560713 -1.2301043 -0.9541174 1.5264945 6.297761 8.414813 -5.716215 -1.6223361 6.3103423 1.7584457 -1.1514603 9.437208 -3.0873709 -12.449887 4.767714 -2.5153766 -11.56583 -5.635413 -1.1495645 -5.7655764 1.2255245 1.5271868 9.385897 -0.65326643 -8.463857 0.46133912 -3.7773004 -2.7550833 6.8945684 11.141917 1.5924307 -2.510145 6.9822035 -2.6267636 0.10384457 -4.559826 3.859359 6.670202 -5.3061266 -3.5495393 -0.63837326 -0.32607195 1.2297181 -2.3142505 5.9560385 6.3847117 -3.9529362 3.4851995 1.1783046 2.848353 6.7465773 -3.67746 5.6894107 -1.9397372 -1.3364841 4.0316043 -3.349134 -1.5051379 13.080086 -4.9895678 -1.0243872 5.6386003 5.138696 0.63824964 -3.4279737 -4.1461844 3.2464921 -8.985795 -0.3639102 2.0239048 -1.9652977 -4.4981503 8.000131 3.6283321 6.257118 -4.564192 -0.95876074 -0.82530576 8.884184 2.372991 -4.848974 1.7932746 -3.6765761 9.995937 -3.4769592 2.0234022 -0.2877295 -1.4460307 0.8987775 -2.2748177 5.1465054 2.0364692 3.0915954 -5.049537 -2.892173 5.097859 -6.925954 -6.89285 -0.522068 5.477399 3.2113101 -3.143449 -3.6131895 -3.6387498 6.9132977 -5.6635027 2.1043935 -1.1010404 -4.781872 7.03781 -4.044494 -0.81216663 2.5074697 4.1578317 7.6886764 1.4002205 2.758908 -3.6186547 -0.15019017 6.5832024 -10.397724 8.142745 5.4954977 -3.5500696 6.049755 3.4928634 -1.0167387 -11.004056 4.8061595 11.157968 2.2485166 3.505131 0.7127272 12.5068035 7.212437 -3.8468685 0.5061584 -1.9044024 2.8306024 5.511631 -9.216266 -8.740883 6.505784 -4.12685 -0.7602359 -2.5168974 -0.60078037 -10.223443 2.9708226 2.2367103 -0.6373831 5.574461 4.822395 6.4914823 -6.562007 -6.1367188 2.2870293 -3.1230004 -1.5179741 -3.856724 -1.8182768 13.553638 6.1959376 -10.240619 -1.6068606 1.4048076 8.340541 2.063946 1.2049176 -4.6924434 -1.7705947 4.9837127 7.42619 -2.1181266 -0.8223562 -4.1203003 0.16270517 -9.537229 0.28192556 2.4383502 -1.2441964 -7.863934 3.8990226 1.5733064 0.9481377 6.6704936 6.752986 2.1288416 -3.3120472 6.6815495 2.0017474 9.507308 -0.14795184 3.2544723 3.3445761 2.3064475 1.0795232 4.090752 8.096904 2.6592584 0.25415492 3.5769196 -1.6757654 4.212259 4.223772 1.7203615 0.988796 -0.4804883 -6.0437965 4.673991 1.0282103 -0.29926488 0.3301832 1.624232 2.5680945 1.5090201 -2.6804943 -2.7994947 3.2685392 -7.207271 -2.8317473 -2.5878599 1.7938206 -0.07199002 4.579798 2.980003 3.380743 1.343357 -2.4611952 -0.07769869 0.21879372 1.3639688 -0.966542 -5.8929358 -8.100997 -2.7400143 -0.65183806 -3.0859365 1.5246578 -2.294068 -2.2190266 -1.5923653 2.4786408 -4.6082816 -4.1570535 4.1373944 1.0302186 -2.2458532 3.557067 1.3084888 1.874937 4.1751876 -2.579118 0.5567805 0.6717998 -5.576469 -1.5227947 -5.416513 -0.9155198 -2.7698653 -1.6996939 5.0172644 -0.68550783 5.712962 -3.9296358 1.3130817 -3.7119203 -2.3247333 6.125934 4.77052 0.66919464 -0.7610726 3.3054123 -0.35506135 -4.2836156 -9.779109 -0.67223233 -1.4101306 3.8422313 2.4824634 -3.657333 -7.1575875 1.3316959 8.575555 5.6972785 4.874035 -4.0348024 10.803572 -0.34755597 -2.565282 -9.683356 2.7256978 -1.4838247 2.297481 5.9838533	Stemphyloxin I is an octahydronaphthalene that is 2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one which is substituted by hydroxy groups at positions 2 and 7, a (2R)-1-hydroxybutan-2-yl group at position 3, and a (2Z)-3-hydroxyprop-2-enoyl group at position 4 (the 2S,3R,4R,4aS,5R,7R,8aS stereoisomer). Isolated from the endophytic fungus Stemphylium botryosum, it is the causal agent of leaf spot and foliage blight disease in tomatoes. Its phytotoxcity is at least 200 times greater than that of stemphyloxin II. It shows high affinity for Fe(3+) (but not Fe(2+)) ions. It has a role as a fungal metabolite, a phytotoxin and an iron chelator. It is a member of octahydronaphthalenes, a cyclic ketone, a primary alcohol, a tertiary alcohol, an enol, an alpha-hydroxy ketone, a 3-oxo aldehyde and a tetrol.
65679	-2.887731 6.577948 -5.56649 -0.7374948 -0.9836994 -5.221999 -7.95415 3.5448973 -1.6879878 1.5689633 5.9871116 -6.176103 0.08020992 10.615474 2.2607396 -3.2640808 4.9957557 3.1382775 -10.181977 4.4940314 -5.1297483 -0.07998413 -2.577169 -3.1501784 -1.1239904 -3.5936666 -2.7527628 5.8338337 -3.3156528 -5.7784944 -2.2005153 -0.7849945 4.0695252 4.891551 0.9124272 4.9553514 3.7004735 0.61965376 0.25790936 -1.1887337 -0.08528708 2.08426 2.3033516 -3.9798112 -3.6339536 -2.333239 9.26015 -5.2642436 -0.15467426 -1.207866 8.664796 0.38105088 4.2832055 4.976658 -4.779832 0.5988577 -4.7908144 -6.1742573 -6.490769 -2.114891 0.3957603 0.014785208 -0.6683696 3.1801236 -3.1731503 2.6186807 -0.9907102 2.6142268 -2.4491982 6.161786 0.38317183 1.6512992 -2.573587 -0.98870975 -1.9675509 -2.3745487 -5.1517024 8.510968 9.454287 9.935221 2.6924613 -4.306925 3.5736685 4.8633575 -4.3195915 -1.003817 3.5073972 -2.6537652 10.525209 -5.403151 -2.9886649 -7.4085064 -0.56877106 0.9770528 -3.099948 3.9515135 0.55572593 0.012336813 -5.1303406 1.9830196 -3.5383692 -5.6394577 -6.934676 -0.6169527 4.769766 1.4417322 2.2214608 -3.9160502 -0.37878105 3.0842905 -2.899624 -3.9555182 -4.0693073 -4.9105153 7.6490088 -3.009623 2.3286862 1.155012 3.3868635 6.5625367 1.3013537 -3.3965209 -8.544052 -1.8140461 9.715568 -6.114704 8.772825 3.7970228 1.6102451 3.7542496 5.3187137 -0.049014315 -9.528742 3.2306547 11.295315 2.6931033 0.6230613 -5.519595 -0.4569958 8.721641 -1.0863149 -0.44264793 0.5373046 5.593454 11.216158 -3.2169132 -4.4781666 5.098524 -6.796788 -1.8825439 10.929854 -6.285094 -13.683387 2.3475535 -2.3669171 -3.241798 3.099464 -0.13317424 -0.46322605 -7.8502355 1.6202155 0.13630028 -10.744301 -1.0381626 4.810052 -5.855365 13.3841505 4.5098615 -3.544934 -6.4232273 -0.4818304 -2.5379589 10.335773 -2.7277505 3.8328435 -4.5180883 4.3901615 -0.43998685 -4.175097 3.6464148 6.2039943 0.20092036 -4.568522 -3.5406756 4.2271137 -0.675267 -7.727932 6.346108 -1.4793067 -1.6655153 10.292659 -2.4739196 0.19925974 -3.0537791 -5.192522 -2.879558 2.5639143 -2.1026385 -1.2721934 -0.13383457 3.2444913 -11.31818 1.376474 3.2051966 1.2746651 4.6980786 2.5137615 -5.483707 8.092541 2.9642072 0.1529758 9.288504 4.071524 6.909136 5.709743 3.3945842 -0.31076953 4.54475 -5.086947 -1.984956 2.7440288 -15.205099 -5.5033264 -5.266411 -7.420447 -1.947346 8.79776 -7.6483927 2.8192706 -4.8835607 1.2262785 10.065454 5.183649 -0.78764635 -2.2994626 -0.13823353 -4.2804694 1.137308 2.2737353 -1.487439 -0.37151122 -11.24067 -8.08182 0.30692223 -1.2054433 -2.907855 6.6319213 0.95806813 -6.9183974 1.061979 3.905963 7.4137945 7.226218 -2.3479874 -6.4696345 0.33824357 4.0771766 -5.672577 1.5100509 -7.5348544 -0.8352708 -2.6304305 -8.188754 4.562677 -7.057085 -2.7207162 -2.6181695 2.5422049 1.8825358 6.29704 5.265907 -3.7671983 1.7292717 11.369827 12.283844 -4.9064245 4.659653 5.7798996 -2.2753465 -3.0154111 -10.6340685 -8.022331 -7.6028905 8.939561 4.7357416 -3.566442 2.7890408 -0.43985727 4.6681733 0.46247944 3.5485013 0.9614582 9.265507 -4.0794334 2.8379147 -4.9137244 1.7961103 3.362425 1.0179087 2.9690654	Droxicam is an organic heterotricyclic compound that is 2H,5H-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4(3H)-dione 6,6-dioxide substituted at positions 3 and 5 by pyridin-2-yl and methyl groups respectively. A prodrug of piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, a platelet aggregation inhibitor and a hepatotoxic agent. It is a member of pyridines and an organic heterotricyclic compound. It derives from a piroxicam.
14636489	-2.2888641 1.2380878 -1.4435588 -2.168466 -1.2145339 -3.306442 -3.6941257 0.20551938 -1.8240447 2.532873 4.970602 -3.9536934 2.1411295 6.4318767 4.3014774 -1.4531549 2.641021 -0.38477597 -7.872397 0.8170145 -0.1242246 -2.5094397 0.30635512 -4.4690175 -0.38932353 -2.2402632 0.16527998 7.437592 -1.215329 -1.3577218 0.36999458 -0.9235762 2.194551 0.9308027 1.7057824 2.8646965 0.86023724 1.3395263 0.7889357 -1.5900354 1.2537935 1.1474597 -0.007985324 -4.9099092 -0.7131722 -2.5645237 3.6504638 -2.4019475 0.99046874 3.6433406 4.327408 -1.6481268 3.2292767 3.671361 0.3178422 0.3821032 -3.0530386 -3.1289797 -3.0631971 -2.4677987 -0.47201198 -1.4464631 -0.71365047 3.460544 -1.5541053 0.20917794 0.76354593 -0.94312406 0.7058027 2.7009776 1.6760474 0.8028956 -2.5750124 1.2135412 -1.0468645 -0.6844839 -4.510949 4.4002986 4.010368 1.7922041 -1.2124145 -1.830071 -1.2384167 0.22973207 0.50895554 -0.9357845 -0.47486445 -3.4557707 5.060773 -0.5147469 -1.2826017 -2.2590036 2.5540884 0.4053045 1.6265202 1.2712171 1.650998 0.5173493 -1.5531089 -1.5145173 0.29165408 -3.6151829 -4.738129 -2.581762 1.1735067 2.1805604 -0.007535521 -3.1827564 2.3284287 -0.108693644 -1.6582991 -1.5992887 -4.4042063 -1.5669416 2.2901917 -2.6855862 1.232911 1.221542 1.2158955 4.306245 2.2220721 0.61936486 1.1686759 0.6413839 3.6177816 -5.8977027 3.284621 3.272876 -1.7843455 2.4627888 2.8408928 0.7150939 -6.3399467 2.258305 5.134671 2.0548332 -1.5215076 -0.51414454 5.108013 5.1753407 -3.5694087 -0.93255687 -2.0057197 3.2526634 5.2896786 -8.082518 -0.90842503 -0.22381184 -5.543181 1.7084652 2.4310718 -2.0675488 -9.662034 3.3637104 0.18194708 1.2224896 3.2751915 2.122456 3.438649 -4.8707767 -4.7828403 0.5613982 -1.1325302 -3.2727983 3.9820182 -1.6559473 4.537798 4.889402 -2.7811809 -1.5353098 1.3674874 3.1957433 2.6684341 0.35850167 0.34666777 -1.7567682 4.311209 3.3511999 -3.9278753 -1.1327597 3.1829898 -0.52858895 -4.6521235 -1.8295864 3.877581 -0.87091243 -4.5489345 1.2767631 -0.43124166 0.92797273 1.6544466 1.0522586 1.5860195 -1.1989657 -1.7973201 0.22508784 2.9482746 -1.6244334 0.50765675 0.87764335 1.789014 -3.6291945 2.2749755 2.4210272 0.15743203 -0.63168883 0.40161234 -1.949239 3.1189036 1.275951 -2.5944123 3.4059978 0.13917415 -2.2066426 2.6653318 0.5183964 0.12517145 2.0042176 1.4711864 -1.7988911 1.9193101 -1.3738086 -3.582559 1.1397974 -4.872635 1.0574312 2.4593384 -0.16407754 0.4041391 -1.1288188 1.856638 4.1600647 -0.6884881 -2.0737915 -0.32230762 0.61402094 -1.8074992 -1.2732531 -1.2951444 -2.6193483 -0.08133859 -0.7863966 -0.75335693 -1.454924 -0.1135283 0.30534625 1.3792958 -0.31872922 -1.9066851 2.7711983 -0.5351169 2.582087 2.3415692 -0.17744964 -1.3857359 -1.9414546 1.0381539 -3.6694448 0.07485372 -2.470486 -1.8292598 -4.4031463 -3.7589524 1.6672456 -3.08903 1.3731289 -0.39481127 2.69647 0.6742639 2.1065884 0.6497517 -2.2625043 1.1504825 5.6255493 3.9766846 -1.231229 2.0584948 3.6070278 2.16093 -0.41977453 -6.9833293 -0.5954182 -5.4268994 2.743039 3.507101 -2.62967 2.8115077 -0.06162809 4.74009 1.20507 2.6392348 1.8509333 4.6443024 -0.78023165 0.55514914 -2.9581263 0.43395036 0.40398598 1.535861 2.8564203	2-methoxy-6-(all-trans-polyprenyl)phenol is any member of the class of phenols that is phenol in which the hydrogens at positions 2 and 6 are substituted by a methoxy and an all-trans-polyprenyl group, respectively.
73674	0.21225783 6.787121 -4.84592 -5.7529707 0.47440007 -5.706493 -6.431807 2.5215251 -1.3039443 3.3767693 8.080309 -6.04242 2.3850565 8.860751 3.5467625 -5.4062004 2.4356284 0.015126929 -11.207921 6.5557623 -3.6262121 -3.7027566 -0.022927552 -5.391284 -4.2273774 -2.506536 0.85315514 6.759535 -4.2510457 -4.1737185 0.72338533 1.4227318 1.3627915 9.867849 2.203648 6.730374 0.57480454 3.8136435 2.4770877 -1.6253811 0.10870391 4.3250546 -1.3109043 -2.4560268 -3.210115 -4.0338244 7.8281093 -6.184965 -0.32701194 4.623921 5.7568536 1.3743181 5.832056 5.6722045 2.247922 2.339613 -1.614089 -1.6408616 -5.082805 -3.624744 1.8309916 -1.9952912 1.1737863 4.2620487 -5.7432685 -0.11573914 1.2311956 2.829854 0.16833615 3.692241 2.2598724 1.87277 -8.185186 -1.2757287 -5.043707 0.0026072413 -10.349059 6.19611 8.15237 10.687958 -1.3661616 -5.7372046 0.104863584 4.058977 -0.7732989 -0.02823726 -4.455314 1.1893278 8.835978 -2.3879473 -7.1986313 -3.9274492 -1.6846805 5.443763 0.6403869 2.7388287 5.1250944 -1.1817405 -1.6168336 2.3884153 -1.2487493 -6.618637 -7.0616493 -1.9396696 1.6407015 -0.58592784 -1.6533725 -7.0469384 0.22655684 5.3304925 -8.056169 -3.1665158 -7.2711062 -3.8316028 4.5736055 -1.9560333 4.6918807 4.586411 -1.543811 7.8865495 6.873627 -5.0006332 -4.5963144 -3.1619003 9.809502 -6.6170797 14.778392 0.94237447 -1.4044752 6.9682856 6.2291822 -0.43075407 -9.930778 7.11922 8.041497 0.15785162 -0.23532046 -2.93403 6.7058673 8.518979 -5.326863 -3.6667526 -4.393244 2.1495738 8.160836 -7.3195515 -6.0039825 6.238803 -9.715626 1.0935714 7.3350024 -2.841436 -7.2323804 1.853384 -1.1233728 -1.7882421 4.522159 1.239387 4.0589147 -8.5546665 -3.2857928 -1.7962294 -9.760596 -1.0864894 4.5138283 -6.556694 10.00268 6.5597253 -4.4544063 -2.4012787 2.857862 -0.8254025 7.0386143 0.74063313 2.3004937 -2.5043252 6.3198366 5.2302566 -2.591022 -1.3593264 5.2729883 1.4461439 -0.8993806 -0.4525296 4.714855 0.551203 -5.967875 5.353667 -0.4298016 -0.40590408 10.179766 -0.12209709 1.9014246 -2.184541 -1.9165087 -4.883245 1.9395704 -2.7545943 0.5162266 -2.6273184 0.8729231 -8.806061 4.4890594 6.5058374 -1.1687046 4.6210594 0.52966666 1.7235513 8.617923 5.6908584 -2.289236 6.4462943 3.2305696 5.6368065 4.804463 5.891657 -1.8801007 3.7221417 -2.1839912 0.293821 2.306958 -8.902823 -7.8577228 -0.2572937 -6.7977843 -1.6009538 7.286004 -3.1514077 3.221039 -2.1996708 0.19026339 9.721608 -1.4666616 -5.847809 -0.07714024 4.602475 0.6850102 -0.21833792 1.3265026 0.68611264 3.0463262 -3.916063 -2.5688682 -1.8245889 -2.3747299 0.019620538 6.591682 -0.11796346 -1.9319303 1.218272 1.4569265 4.721521 6.643435 -1.507443 -6.321562 1.0120642 3.3698876 -2.6003366 3.3817973 -5.644869 -0.7506348 -3.8198974 -5.1165485 5.3169613 -2.7552133 -0.2603138 -2.5086608 5.0845947 1.4940473 3.755971 0.38501203 -0.64596206 5.6057854 7.9367585 9.653664 -8.301471 3.6564624 1.8394163 1.7220011 -0.06789785 -7.6553965 -4.0995827 -2.9800992 7.163854 6.03593 -3.3349023 6.96432 -1.1080298 2.6593552 -5.402161 5.6787267 -2.9187913 6.5872436 -4.280717 -0.7833325 -6.967522 -1.0455536 4.7290297 1.073716 3.0818062	Thifensulfuron-methyl is a methyl ester resulting from the formal condensation of the carboxy group of thifensulfuron with methanol. It is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a N-sulfonylurea, a member of thiophenes, a member of 1,3,5-triazines and a methyl ester. It derives from a thifensulfuron.
6324616	-3.595903 8.343645 -7.907186 -1.1302918 -7.4547462 -15.4540615 -9.420345 -1.2443624 11.249416 7.156282 4.970353 -9.397547 -3.4450772 25.717403 12.973532 0.25798258 16.513222 -3.2606869 -29.80514 9.662543 -5.896017 -23.006 -4.471233 -3.2222977 -5.322778 -0.73529947 -2.032167 18.602875 -2.4060385 -11.320965 0.9178431 -5.4371533 5.081724 12.590022 15.873775 4.179895 -2.7323608 10.624906 -1.9228611 -2.6073723 -2.8795204 9.1635275 3.367822 -16.237883 2.8971627 -10.119297 6.3499002 -3.460205 4.2451973 17.838953 14.379562 -8.538217 13.238188 4.431508 7.781117 6.7206545 -11.37654 -0.8209592 -6.656676 -2.0499723 5.30854 -7.6964445 -4.6234155 11.356071 -7.7131066 -2.3593626 5.640878 16.197975 -0.7166836 -1.324765 0.684989 2.786669 -14.299791 -1.6245022 -0.07032829 -10.707928 -15.266311 18.23349 12.008815 17.953064 -5.7634172 -5.583129 1.6581264 7.47917 3.0611558 -7.5241566 3.7353907 -8.647938 17.45392 -7.920962 -5.136024 -1.8076873 1.2044607 2.3872108 -2.783861 6.219874 5.6376457 7.387683 -4.5109982 -6.3008504 3.8549812 -17.582682 -17.368734 -1.2001332 14.124629 4.2161093 1.718044 -13.391634 -0.20006487 0.32254866 -8.740568 0.61254025 -4.8682942 -3.4289343 18.34227 -8.285425 3.5887127 -0.6762752 11.017147 11.100266 8.904735 0.62690765 -9.852555 -5.606069 14.193677 -22.899424 22.645924 4.2166243 -11.963609 13.236719 6.882857 5.037094 -18.040617 9.371094 26.411928 10.386092 1.418237 -0.59780264 13.286465 23.563301 -6.501884 -4.805251 -9.203553 4.8659253 17.442284 -11.078711 -6.670571 8.403542 -15.395135 -0.9777958 7.797823 -3.217458 -30.779202 7.4864526 -2.7137916 0.87191993 17.090832 7.0605273 8.50772 -13.032164 -12.493384 5.8839154 -4.6218596 -5.195432 10.716334 -4.099434 24.60949 14.727092 -16.74639 -7.884138 4.8730083 15.734243 8.258758 1.4966334 -2.632213 -4.698709 5.37742 11.263963 -2.2428393 4.7605057 -1.0792924 -0.8555023 -16.426916 -8.92739 4.560026 -12.738934 -16.997967 8.941452 3.3141754 3.3031569 11.405861 5.718356 1.244734 3.1372356 -1.4424472 -2.6869793 9.320957 -5.878229 0.45314333 2.5690868 0.966693 -11.317422 5.1278505 16.589987 -0.03313283 1.9971403 3.6836026 -6.2099447 9.713981 7.194159 -0.8306366 7.7163715 -2.1500378 -6.829044 0.46799392 3.0069816 -0.9377046 6.3485374 0.44311243 -9.265724 2.0360878 -13.822518 -5.138283 2.06738 -8.991777 -11.242407 1.4147587 -2.013282 7.2548165 -5.570452 10.665852 14.509119 6.4219723 -6.2222457 -3.0249422 0.6422025 4.6390147 -1.6996342 -7.7981215 -11.184933 -3.9841766 -5.446714 -9.235332 1.4313198 2.4541705 -5.5165977 4.1297464 -0.8779235 -5.1247377 -10.309841 5.650267 7.545651 -1.6714724 5.368127 2.5439496 5.083759 6.3245254 -12.771744 1.6652076 -2.8380678 -8.047138 -6.3683934 -11.787323 0.6715116 -11.268141 1.0916772 2.737062 0.14082836 3.280899 4.6953697 7.25817 -6.780452 -0.13282114 13.23706 11.610087 -3.1241713 6.5374784 7.009977 3.8601286 -1.2611526 -18.809721 -7.503822 -6.823843 12.642043 9.921494 -13.702253 -3.9817567 -0.43819082 12.157304 4.325483 -0.058153138 -2.8982465 21.829218 -4.19806 -1.664875 -18.505516 4.650623 -6.7544837 1.8040549 9.195522	Rifamycin SV is a member of the class of rifamycins that exhibits antibiotic and antitubercular properties. It has a role as a bacterial metabolite, an antimicrobial agent and an antitubercular agent. It is a member of rifamycins, an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and an organic heterotetracyclic compound. It is a conjugate acid of a rifamycin SV(1-).
2482	1.049286 4.586365 -1.2971137 -2.621247 1.727649 -4.672311 -4.7004223 2.8918433 -2.682014 2.5908613 3.6399064 -4.2814856 1.1208835 1.4857996 0.879551 -1.8715544 1.5816848 1.2894791 -6.4477243 1.1625193 -2.5485952 -1.69529 0.38178653 -4.6778893 0.023983106 -0.48566815 -1.1879128 4.620089 -2.4935477 -4.158243 -0.11636886 -1.8310751 1.0194371 2.995242 1.4155629 2.7714798 0.2776684 3.828206 0.30182672 1.1690259 -1.8447648 1.3171492 0.9333812 -2.9927957 -2.9193923 -1.5442505 2.6140893 -0.4472172 -0.77096134 2.8151915 4.583364 0.435494 2.0497966 1.9570469 -0.18855989 -2.0120487 -1.1367898 -4.014243 -1.8683127 -0.82029927 -0.13060126 -2.059529 0.42677832 2.4635515 -0.08844727 1.9197153 0.16003099 -0.74689615 0.26119602 2.439753 0.22024047 0.41693142 -2.5056763 1.6278379 -1.4352767 -0.17532009 -3.45063 3.7120643 3.0901153 3.7372613 -0.3699064 -2.7901173 0.2952016 1.3177352 -0.6916417 -1.243998 0.5340941 0.68278325 5.7770815 -1.8937134 -0.3085503 -1.4749905 0.16560836 1.2799096 0.61503196 -0.13443255 1.6245612 -1.6181046 -1.6100984 0.348468 -0.7309757 -0.38470033 -2.5440202 -1.0289394 -0.14006746 1.1240692 1.3059366 -3.2984762 0.91694826 2.8980823 -2.5742176 -1.4988776 -3.7049005 -0.88567317 4.3460817 -0.6054559 2.8058913 1.9331421 1.2310954 3.4422474 2.1192555 -1.3168411 -3.638647 -1.3081485 3.465716 -4.61101 4.3998795 4.155785 1.0442132 2.9041128 4.7440424 -0.09440834 -4.1804414 3.214592 3.476514 1.9023085 -1.2154368 -0.5725715 3.2390683 2.9427595 -1.2429628 -0.0050798627 -0.7616933 1.2780182 6.1560926 -5.157396 -1.6260048 3.8446488 -4.6077113 1.9451015 4.8455577 -1.491633 -5.095147 0.95846003 -2.224889 1.3016573 3.374829 1.9687854 3.717279 -3.7791932 -2.5536885 -1.3052281 -2.799402 -2.5954359 4.316178 -1.9960971 6.7933407 3.9455109 -3.872623 -0.13900116 2.0714307 1.8347834 2.8988733 0.68797904 1.16241 -1.3142494 5.081162 1.5082879 -3.6877892 -2.8167827 3.1747422 -0.3729071 -3.5131152 -1.4752722 3.1817467 1.5332488 -3.3950157 1.051721 0.45684808 1.431263 4.2273674 1.3030238 -0.3939838 -0.11130509 -2.9857488 -1.137252 2.4096408 1.3989549 0.44672927 -0.38699147 -2.4970362 -5.1859717 0.75832385 2.6318102 0.8937376 0.36758566 1.1925828 -0.46076876 3.4657006 2.603602 -2.526271 2.8044224 2.2969708 -0.87140477 1.9513868 2.0941916 -2.0607884 1.1075087 1.6347818 -1.7228062 0.85476327 -3.1899376 -5.25731 0.47225928 -6.5288205 0.65564656 1.1781569 -1.1912012 0.20283079 -0.9729471 1.9480097 5.2482667 -0.712668 -2.148899 -1.1859322 1.8378236 2.0904014 -0.11589943 -0.0810743 -0.5470385 0.911229 -1.3806149 0.17213026 0.8425338 -0.9918337 -2.1157691 2.9197807 0.11242338 -1.9964423 2.5233135 2.4476979 2.6117232 1.7395731 -0.42144403 -1.5028613 0.28209066 1.9361913 -2.877259 -0.38476822 -4.053439 0.3142788 -1.5112127 -3.1186633 -0.12881994 -0.23595878 -0.94546634 -1.3005898 0.15868986 1.1462404 1.534064 -0.011458549 -1.0961949 1.7887721 3.186405 4.8851767 -0.8953838 0.7374829 0.50932205 1.172506 0.5458211 -3.1597311 -3.9835134 -1.5547662 2.8456507 2.4668176 -1.1065205 3.3334224 -1.543992 1.9307125 -0.29751742 2.864203 1.478005 4.4281945 -1.8174905 2.0431683 -3.7648993 1.5508229 0.010932714 0.48721185 3.2877243	Butamben is an amino acid ester resulting from the formal condensation of the carboxy group of 4-aminobenzoic acid with the hydroxy group of butan-1-ol. Its local anaesthetic properties have been used for surface anaesthesia of the skin and mucous membranes, and for relief of pain and itching associated with some anorectal disorders. It has a role as a local anaesthetic. It is a benzoate ester, a substituted aniline, an amino acid ester and a primary amino compound. It derives from a 4-aminobenzoic acid and a butan-1-ol. It is a conjugate base of a butamben(1+).
11450633	0.4607175 6.236381 -4.4469085 -1.5213501 -1.2342979 -2.8150644 -10.719917 2.897967 -2.5082092 2.0449092 5.133171 -7.90692 -1.4443969 10.826854 -1.302247 -2.7454388 8.07109 3.1084297 -10.90483 6.139233 -3.810476 2.0598547 -5.52991 -5.8877807 -2.5971925 -1.8106972 -1.2382777 8.007199 -2.9173346 -5.3886585 1.0241051 -0.028731748 2.7178621 6.309768 4.8766365 0.6332733 3.6525652 1.0395578 -0.5887649 -3.3530955 -3.180188 1.4111431 3.5158534 -2.0073125 -5.5611134 -0.37832054 6.723674 -4.043523 -0.60587037 -0.9684834 7.7480116 -0.07311229 1.2120819 1.8414047 -6.133829 -0.5432066 -1.8587995 -4.6985664 -6.8662558 -3.5751855 0.8248502 -0.8311379 -0.64799845 4.915673 -1.5963497 2.302719 -1.0783955 2.4955277 -1.9479299 4.529722 0.031782925 2.6516857 -2.5195465 -1.1039112 -2.7304394 -1.3355844 -1.6132681 8.109326 8.643787 8.482092 -1.5500176 -5.4847674 0.28152865 8.065809 -1.5671846 -4.1243196 4.411261 -1.7580636 12.091836 -6.193185 -2.1085632 -7.0577316 -1.0990905 0.31372944 -2.9453893 4.917623 -1.7175543 -2.071685 -5.449792 3.3682299 0.17018014 -3.9228482 -7.0653167 0.093735866 3.908177 1.8246253 3.0817637 -2.3088727 -3.542495 6.2429814 -1.5625551 -2.5635006 -1.794942 -3.84361 10.356707 -5.412249 2.2541895 2.778304 4.581537 6.703746 0.4839533 -4.117364 -6.2331324 1.2024442 5.858401 -5.452512 8.970134 5.766185 1.3137006 4.648492 6.1956263 -0.92545116 -11.09721 5.278171 11.574667 1.5034566 2.8644967 -1.3842081 2.1609461 6.6547704 -0.3758604 -0.3773018 3.8874843 4.355215 8.600055 -2.222453 -7.3572717 8.643285 -6.002037 0.16525619 7.726827 -3.8072195 -8.075868 1.2424932 -2.8315556 -0.53519404 3.5284097 2.4656527 1.7522161 -4.7943745 -2.5390532 -2.204522 -10.60526 -1.6710886 1.9079946 -9.137219 13.671693 4.9190536 -2.286076 -4.805072 -3.2490804 -1.4455029 10.000711 -4.204851 4.0383887 -3.4618065 2.5035334 1.0579242 -6.275284 1.288328 6.100039 0.128564 -2.490231 -2.0839865 5.1600637 -1.524228 -3.1163647 3.2223058 -0.40928364 1.3073972 10.21375 -1.4441891 0.3971159 -3.054032 -4.593557 0.8440097 -0.87008697 -1.9505084 1.0942208 1.3508097 6.089524 -6.9028563 0.7060797 0.22133371 2.7596626 3.9178667 2.3383298 -4.2867713 4.955638 3.398182 1.0931841 6.676982 2.639157 5.5004745 5.9168177 3.0266926 -0.31664917 2.8849957 -3.61769 -0.53658855 5.678127 -11.479486 -5.071984 -5.483821 -6.4169946 -0.45982683 2.2905438 -7.619776 -0.45984635 -1.13663 -2.4053764 5.9507723 1.8867332 0.69312507 -1.9319844 1.483683 -1.7447355 1.7360164 2.3774579 -0.7089391 0.5383669 -11.641693 -6.8971415 0.039502077 -2.8076715 -1.8322008 5.0206475 1.6063548 -6.428559 2.2308269 5.7224336 5.8021374 9.269767 0.97170734 -5.7681623 2.150973 4.714228 -7.7839937 1.251419 -7.6489882 -3.4308276 -1.6300358 -8.025628 2.258395 -5.762105 -3.3072512 -0.90609324 2.2799506 2.7708728 4.493893 3.1212935 -2.5206788 0.013673231 9.271825 12.454371 -4.770189 1.1556082 2.6030812 -4.666387 -3.8972023 -8.68776 -7.520668 -8.524553 4.2370734 2.947074 -2.9805655 0.3514584 -1.7107393 2.775212 0.5791686 1.7828375 -0.02526699 10.495218 -4.3510566 2.652769 -7.1063676 1.0646532 2.8369312 0.093861416 4.6143756	Alogliptin is a piperidine that is 3-methyl-2,4-dioxo-3,4-dihydropyrimidine carrying additional 2-cyanobenzyl and 3-aminopiperidin-1-yl groups at positions 1 and 2 respectively (the R-enantiomer). Used in the form of its benzoate salt for treatment of type 2 diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It is a nitrile, a member of piperidines, a member of pyrimidines and a primary amino compound. It is a conjugate base of an alogliptin(1+).
53477461	4.672771 8.551367 1.0925058 -5.794245 -2.8522458 -8.08021 -6.129973 1.0447167 -10.137069 7.6716075 13.49993 -7.223839 5.4301233 4.2390356 2.9877474 -4.152935 6.316381 5.4274883 -13.195608 4.800023 -1.5998908 -2.4656494 -0.3702904 -9.230032 -6.121097 5.17986 3.9997156 13.819674 -5.8741856 -6.219127 -1.5416979 -5.505563 -4.4599576 5.158102 14.30486 8.238355 0.07380403 7.8772936 0.68644553 5.4423156 1.9938014 -8.047408 -1.6008418 -0.95631135 -8.367265 3.0690365 -0.43494752 1.154557 -3.3536208 3.186568 7.905874 6.20902 6.2348657 6.329932 1.4749244 -4.450098 -2.722058 1.8663855 1.2840302 -5.2990007 1.0127912 -9.418233 -1.5368683 11.700204 1.9992267 -0.025744282 2.9411342 1.002692 5.5182834 -11.311137 6.2788906 -0.8783984 -5.551885 1.2435843 -0.99243593 2.8112867 -5.9558525 9.044887 3.820146 4.335723 -3.845439 0.3028185 2.0985029 11.987895 2.5261712 -1.9881622 -3.8463635 -0.8456934 9.975887 -7.270249 2.8672247 2.6451855 8.115361 -2.4363227 -2.4363375 0.19960853 -1.3009851 0.6159575 -0.028329447 2.5609496 3.97289 0.15677008 -6.2392955 -2.4258065 -6.6116247 6.327702 -2.5769572 1.145151 4.697118 7.5081797 -5.8731833 -0.5416561 -12.074109 -5.705379 -1.6684531 2.6357467 -8.274571 8.14001 5.997674 9.878528 14.179731 -0.017890621 4.2536144 1.5949332 10.078418 -19.326708 9.677955 12.842618 -6.186397 9.684168 9.502286 -6.9216423 -4.5234957 2.4315767 8.320853 -5.9824257 2.5116441 0.48475146 12.078193 4.74689 -3.204801 0.3868947 4.3171873 5.093998 9.079038 -15.06872 -4.6453094 8.739761 -6.6236963 -1.4614208 -1.7332968 -2.4131656 -10.47828 2.438011 -0.8819069 1.0486702 -1.0710593 9.2243185 14.547873 -2.9466217 -11.356576 7.153769 -0.06452229 -5.131664 8.821593 0.8161052 3.6962132 10.917108 -3.575261 4.909737 -0.7459862 8.667342 -1.2499181 4.184855 -1.7372394 3.616082 13.607038 3.6580687 -6.5362296 -4.7043395 1.8332379 2.193777 -7.2569275 -0.9011383 7.454897 3.1308873 -6.1966295 -2.3875082 4.422199 6.8150063 3.816226 11.090496 2.6493943 -3.48908 3.7307088 7.3006763 8.866848 3.535328 7.0646267 2.066613 0.85443443 2.5385425 2.413604 -0.3350308 4.5203958 -4.593044 1.2588828 -6.3515744 4.2105002 -3.1573973 -2.6822438 3.508539 7.023921 -9.592727 5.287678 -4.258469 1.6590093 -8.247337 5.9642305 -4.1868105 -3.55666 9.951601 -5.719519 4.418455 -15.432347 5.0015163 -8.946809 0.08783665 -4.235478 6.0751286 6.356064 2.2299092 0.20770857 -5.5297823 3.7791762 -0.93796825 9.125432 -4.278823 -9.351066 -8.953706 -3.465378 -1.0416278 1.3639035 -3.297742 -0.70420474 5.3623385 -3.2986655 -0.46830344 -4.735141 10.893001 9.281331 2.7124178 -1.6408496 1.6302084 4.240361 -5.9355845 10.19689 -0.85091347 -9.473244 -5.1888328 5.4680347 -6.0034943 -3.6550944 -3.6341782 2.4067035 3.0385196 9.828739 -3.2578604 8.729416 -2.8566859 -5.442247 -1.7234609 0.41141438 2.5442214 -1.5435361 12.758736 -0.39274788 3.2095137 6.9556255 -5.4551487 -8.202277 7.8114433 -3.890979 2.964718 7.771457 7.7064257 1.0975312 -4.120609 8.11571 6.806521 5.3595977 1.5898426 4.952383 -1.6522366 2.7635515 -0.6461025 1.2143825 1.7571831 2.524447 1.9976338	(5Z,8Z,11Z,14Z,16E,18R)-18-hydroperoxyicosapentaenoic acid is a hydroperoxyicosapentaenoic acid that is (5Z,8Z,11Z,14Z,16E)-icosapentaenoic acid in which the pro-R hydrogen at position 18 has been replaced by a hydroperoxy group. One of the two stereoisomers formed when acetylated COX2 oxidises the omega-3 fatty acid EPA. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
56927974	5.689585 5.5143666 -3.5742576 -4.629921 -6.6597757 -6.6889515 -5.3247714 -0.70145196 0.3595324 9.128331 6.633205 -8.141163 -0.6249092 11.103994 2.532829 0.42778125 9.563864 -2.825941 -9.971476 4.5266876 -7.2469606 -9.059019 -8.875103 -4.573298 -9.075602 1.7362294 1.6885425 19.439388 -1.5658487 -5.974638 1.2555106 2.6994348 -1.1843003 6.6349835 13.299861 2.3102095 -2.1247132 4.137949 -4.318183 1.4891866 -4.8388224 1.227725 11.010632 -3.0054948 -3.429919 -2.7676868 3.7747517 -1.0505633 -2.0616844 6.9535866 6.8926616 -3.9634638 5.5372167 2.1250768 3.412677 5.767382 0.86376953 5.775607 -0.7739781 -2.3835247 5.9966073 -9.03691 -2.2896132 11.7159195 -4.8934684 0.043690532 4.129946 3.0055926 4.238883 -3.4143963 -2.6128888 3.9843736 -8.675802 -1.8528483 3.9424145 -6.086437 -4.176061 11.992196 5.9127355 3.181761 -4.992665 -2.7753608 -2.3507674 8.708381 5.548041 -7.63158 3.9552877 -4.927404 14.531978 -5.4965677 3.3120332 -2.675464 -1.5997964 2.4001677 -2.630977 5.315616 -0.20052505 1.5994269 -3.5015564 -2.773913 2.758959 -10.239958 -9.838696 -0.47114962 4.4040356 5.048508 -9.245053 -6.674199 -4.242884 8.469753 -8.51884 2.5484395 0.5453503 -1.016603 5.556109 -7.691476 -2.13165 1.653189 7.3126307 10.914276 4.3884478 3.8120434 -1.2754035 -1.8828566 7.2659535 -13.787021 12.16222 7.362571 -6.303882 8.905224 5.866313 1.6009474 -13.701527 3.5525532 11.18443 2.480931 4.3486366 5.4541698 14.227149 9.489151 -9.14414 0.39315408 -0.2956202 7.4347286 2.1982424 -11.048747 -7.267461 6.2329082 -6.9229965 0.8095482 -5.662307 -3.2342615 -10.22217 5.287548 6.2973566 -3.5499692 7.7060914 6.613985 10.04863 -5.1522737 -10.146808 2.7559092 -6.9151826 -6.6927705 -11.363067 -3.2175333 9.348505 4.407496 -5.6041036 -2.0140018 -0.16628502 7.148682 1.4896339 3.2519157 -4.9233937 -4.5044465 2.9553425 11.966387 -4.848038 0.24968432 -1.4071169 5.537956 -9.653569 -0.50037587 6.748712 1.5654924 -2.998376 0.36475185 2.7545872 3.8633401 7.6419 9.56657 7.9424973 -7.777547 1.9040625 2.6768837 9.6750145 0.9610459 3.23582 4.851732 2.9783232 1.2457254 7.4210677 9.139233 3.4214234 5.1109962 5.097104 -2.3202252 1.684036 5.9115734 -0.69756144 -1.1360317 -5.417475 -7.32522 4.1365976 2.9678624 1.6088626 -5.194785 1.0935454 1.281881 5.011616 -3.4167938 -6.27977 2.5929456 -2.5716722 -6.0913477 -4.0715427 2.1771429 -1.236822 6.113638 0.7261801 -0.3877735 3.7947342 -2.8371685 3.9858341 3.2991896 4.313477 -0.43638438 -1.7745725 -10.287704 -7.03499 -0.75550866 -4.6701827 2.4357095 -6.0256295 0.5026481 -0.31867123 5.453971 -4.438021 -3.410294 4.600023 1.6747315 -2.102554 3.2426035 -0.39619327 6.887338 6.711817 -5.11382 1.0142887 1.7320302 -7.7268476 -0.7825021 -5.765213 1.4582766 -6.1382403 -1.4551411 3.577257 -0.54850674 7.1701446 -0.55539256 -2.480784 -3.057304 -2.8448431 9.464178 7.9064894 -0.5951355 -2.1061208 -1.0638156 -1.531512 -7.2217264 -13.489258 -0.48175597 -0.17522159 0.33516544 2.3425596 -8.989223 -11.025162 -1.946621 12.486963 5.2781277 5.8853655 -1.5522537 13.470445 0.12084418 -4.8779902 -15.026562 1.4382014 -2.665935 2.018902 6.6055784	4-carboxyzymosterol is a steroid acid, the 4-carboxy derivative of zymosterol. It is a steroid acid, a 3beta-sterol and a monocarboxylic acid. It derives from a zymosterol. It is a conjugate acid of a 4-carboxyzymosterol(1-).
439864	2.1254215 2.7149048 -2.0487974 -0.49405676 -3.1099803 -0.5168984 -1.415256 -0.15564157 1.4380295 2.0070744 4.08683 -2.5032794 -1.1195883 5.888087 0.3118531 -1.8016374 7.027879 0.83144224 -5.833063 1.0784363 -0.18985915 -7.3325944 -2.7667625 1.5666959 -2.7393427 -0.26292375 -0.6419156 6.2824783 -0.15096013 -3.6389654 0.7710136 -0.8538768 -0.1665782 3.6376026 4.5027585 1.3661975 -0.30506688 1.4351857 -3.0019522 -1.4970019 -1.2988019 1.9645394 5.955656 -3.4979591 -2.010973 -1.2002325 0.93584937 -0.85315925 0.23114243 0.8017266 3.770262 -2.3196044 2.518492 1.7114433 -0.80355954 5.293126 -0.5952036 0.9081794 -0.6130904 -0.31840953 3.2143931 -1.9019828 -2.4064102 5.371858 -2.0878434 -2.0223114 3.3771458 4.6571727 0.07106556 -1.0102243 -2.370821 -0.19265203 -3.2121496 -1.2962577 2.938583 -1.6355944 -0.5352375 5.765835 2.493519 3.4083142 -1.1864465 -1.1526605 0.14624828 3.9127035 0.53250366 -2.3199935 -0.1641903 -3.1743567 4.740494 -3.4406667 1.6241368 -0.20649435 -1.6292034 -0.061802667 -1.9827923 3.2017283 0.53630424 2.695466 -2.1217973 -1.8299649 -0.20402074 -6.113684 -2.9030404 -0.19496946 3.6959226 3.0374615 -2.1787114 -4.1135283 -1.4438361 3.3320358 -4.27663 0.93923193 0.37130013 -1.3389734 3.383352 -1.3437219 -0.5129574 -2.4131556 2.731222 4.0396957 1.4232076 0.8423484 -1.566699 -1.273596 4.6231494 -5.6938496 5.2264986 0.80295575 -0.7121256 4.204349 0.8696869 0.31934735 -3.2110827 0.80650127 6.0187917 2.54109 2.1592653 2.7947402 3.12583 5.8711753 -0.67141163 -1.0540662 -1.6784301 1.7385315 1.2097658 -2.2816443 -3.9852967 2.3872707 -1.7228624 -2.8132253 -1.1525064 -1.1412567 -4.8154316 0.7305798 0.994837 -1.9028807 1.841445 0.69959635 1.7382678 -3.5183985 -1.6562418 2.23626 -2.2228591 -2.0628762 -3.5409434 0.18980156 5.4984097 2.5859385 -3.8482397 -2.9411922 0.8146724 4.5351214 0.3663755 -0.08600794 -2.1171098 -1.8006229 -0.33741596 2.6094499 -0.20014778 2.5797155 -1.4824425 0.8111949 -5.015173 -0.55175257 1.1371866 0.28581423 -4.6514964 3.4217844 1.7603071 0.89479774 2.3863044 2.7479897 1.3388364 -2.1725976 1.9383914 -0.5245639 4.0169806 -0.5297701 0.13790973 1.3946958 0.25997746 -0.6846816 1.2208605 4.663954 0.93027407 2.3660595 3.0762362 -1.478043 1.7635542 1.0814055 0.86165214 0.8350629 -0.6845784 -3.6293902 1.7366751 0.026227027 0.34179434 -0.9356472 -1.2000985 1.8122762 2.1448393 -3.182414 -1.8875527 -0.27679467 -0.46056134 -3.5702577 0.44915247 -0.24615334 0.07214297 0.45801216 1.2794061 1.5419343 1.8331537 -1.4979415 0.28940004 0.5289898 1.3814819 -0.43550822 -1.7566984 -5.3144298 -1.4199867 -0.89844865 -4.5573072 0.9371235 -1.8888785 -2.0028582 0.50413 2.721618 -1.7271559 -3.1775866 2.093553 1.4104596 -1.7358983 -0.41386074 -0.4241588 2.3892019 3.6025052 -1.046642 0.882359 -1.2486864 -2.1630917 -0.9769057 -2.8916967 1.3319287 -2.2056503 -2.3959236 1.3437998 -0.4401479 2.2658412 -1.0878139 1.9516934 -1.6682916 -0.7271149 5.742964 2.3892741 0.04430672 0.13409925 2.6926491 -1.5942798 -2.8671927 -7.4725685 -1.3143868 -0.84839886 2.581028 0.9422057 -1.5659177 -4.6951337 1.0177084 5.921066 2.608559 2.802408 -0.8880122 7.287482 1.5967411 -2.1816416 -5.913955 2.1510413 -2.1832461 1.0954205 3.7405906	5-oxo-1,2-campholide is a bridged compound that is 1,2-campholide substituted at position 5 by an oxo group. It is a ketolactone and a bridged compound. It derives from a 1,2-campholide.
11481776	4.4195104 4.434843 -1.7892607 -2.1818502 -3.8729298 -2.3415284 -4.261714 -1.1061801 -0.4736209 7.464446 3.0401134 -1.7794198 0.68100727 8.85294 0.6370219 1.5528581 8.597035 -2.1078668 -5.3829813 4.4159374 -3.6605837 -5.1525826 -7.658015 -1.5759889 -5.8448806 -0.38460204 0.73645425 10.6442795 0.32810706 -1.8117589 0.17860648 0.9524867 -2.3665257 2.1823943 7.731735 -1.7894323 -1.0253233 4.689818 -2.4965909 -0.6503478 -3.2591772 1.1125761 7.3502345 -0.32845932 0.5234604 -4.063951 0.9906499 -2.7918901 -1.7660962 2.9568496 5.083912 -3.7446854 3.1027691 -0.7375953 2.6834018 4.774247 -1.375102 4.9876456 -1.0424619 0.76991975 3.1676931 -2.7445931 -3.0341315 8.453713 -1.0422843 0.32979226 0.9437241 1.6218276 3.4693465 -2.0241964 -0.684854 3.7176852 -4.088567 -0.7529364 2.5699205 -3.4445071 -4.5914993 6.097887 3.1551151 3.2154186 -5.3778634 -1.392504 0.45029145 5.5569587 2.4103618 -5.2412205 3.450386 -3.5851073 8.92941 -2.898845 1.1196544 1.1945567 -1.8923252 3.1412313 -3.9577575 1.765921 -0.6591192 -1.3266612 -1.328388 -1.6331431 4.5058694 -6.408031 -6.6699443 -0.7633318 3.268698 2.8737044 -5.4400563 -5.0099955 -2.731302 5.9110622 -3.765208 0.030335933 2.0336409 1.030643 3.6342628 -4.6223664 -0.48539183 -1.5067714 4.4908276 3.347139 0.16371864 1.9761082 -1.9695356 -2.1125534 4.255312 -7.815737 5.770559 1.1763239 -2.8681545 5.1185684 1.8750899 0.47415942 -9.334523 3.1651227 7.110108 0.86232287 2.8640723 3.0195308 6.6639624 4.8281417 -4.395543 -0.5665695 0.5754541 4.274384 0.7908679 -3.711809 -2.6807752 4.0808067 -5.19938 1.2122043 -3.5625443 0.25222996 -4.894139 2.865359 4.110915 -2.1839044 3.420082 5.1892347 3.8428001 -2.7815275 -4.61909 2.0001292 -3.6058104 -3.2915764 -7.2429385 -1.1019138 4.575267 2.6281455 -2.8277247 -0.8482635 -2.0690136 2.108013 0.16871485 1.0529562 -1.8320167 -2.5101287 1.6838462 4.9141393 0.12004201 2.9496646 0.040271103 3.4269912 -3.173048 -0.8631927 4.1087127 -2.3206353 -5.254425 -0.22146249 2.4448225 1.4322606 5.8297076 4.9134345 3.3945146 -3.4783382 0.12725674 1.6866293 5.722045 -0.054051086 2.8806837 3.7289305 1.6787217 -0.7622175 4.349068 4.5293846 2.6313128 0.8972248 1.8344519 -1.5857881 1.1813545 3.5399976 1.149344 0.31524453 -2.725956 -4.594627 1.5009217 1.9109232 0.75559247 -3.970976 0.7903801 1.1043421 2.8300595 -0.1376425 -1.0766581 1.6474969 -2.905673 -2.990417 -3.218393 1.098531 -1.1197473 3.3587062 0.06622477 -1.5210668 4.881407 -2.9847364 2.0566237 3.034258 1.8474675 -0.3039664 -1.5251508 -6.1890564 -1.982197 -1.0175439 -2.0168207 -0.67312515 -3.8387594 -1.3263897 -0.47684032 2.0737207 -0.50827044 -3.4781601 2.0655546 2.5178194 -1.2625086 2.4402354 1.8504467 4.0947742 4.4155936 -3.9349134 0.8238029 1.385105 -5.1579185 0.5290636 -3.835667 -3.4139998 -6.326558 -2.0878565 0.96180177 -1.3281159 3.4217484 -0.46164408 -4.3637843 -0.19962332 -2.2373927 3.6646037 2.7196498 -3.8533342 -1.348073 0.2408999 -1.997885 -4.671869 -9.099117 -2.6758673 -2.3631325 1.271405 -1.5491455 -6.707256 -7.237785 -1.8112715 5.7371492 2.1665351 0.035633415 -2.0827384 7.918111 2.1963475 -2.4635623 -7.0406404 1.6334519 -1.9362571 0.38139302 4.594045	1alpha-hydroperoxy-guaia-10(15),11-diene is a guaiane sesquiterpenoid that is guaia-10(15),11-diene substituted by a alpha-hydroperoxy group at position 1. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a guaiane sesquiterpenoid and a peroxol.
4711697	-2.5705013 5.3807015 -2.656619 -3.591317 0.8317747 -7.6492505 -7.765267 3.8720078 -3.1248922 1.2809387 6.0732536 -7.9940124 1.0394309 8.53107 3.1612992 -1.8051358 4.242789 1.6127667 -11.413104 5.9696293 -5.1949215 -2.7668836 0.29379505 -8.300236 1.1140887 -0.69752014 -0.981479 8.664415 -3.3371258 -5.7580338 -1.6363736 -2.2450936 6.0641255 5.0681725 -1.5156167 5.6043477 3.02718 4.1563115 0.14182597 1.7060769 -3.1030571 3.4510088 2.412778 -5.2966304 -2.7110107 -3.2456646 7.747604 -5.0280175 -0.9574504 2.7605975 6.425413 0.121273994 5.145925 4.9190245 -0.76908135 -0.24423513 -4.459056 -6.760422 -5.152706 -0.8615925 -0.9063373 -0.7982176 -0.9125507 2.8786407 -3.0311673 1.1072106 -0.3081248 0.3589324 0.054056615 3.8514102 1.515568 2.9584281 -1.1771841 1.1135916 -2.4742165 -1.9613873 -4.8964243 5.36794 7.7461824 8.566654 1.715123 -6.133449 0.6499258 0.13263023 -1.0171622 -2.0537286 -0.24514133 0.45258853 7.9349623 -2.455921 -2.3980188 -4.640362 0.9878606 2.7932687 1.8388833 2.271914 -0.018768303 -0.6315949 -7.0902486 -0.68234575 -2.5598552 -4.197198 -7.360967 -3.5830076 2.629928 1.1700284 0.52353674 -6.255705 0.97339755 4.129074 -1.5264025 -4.610566 -5.410817 -2.7459238 5.75286 -3.91045 6.3818293 2.9484732 0.31626844 5.4463615 1.9492904 -3.0942657 -4.928107 -1.6905192 6.644166 -5.659148 5.869931 6.105072 0.077795476 2.4051623 6.4243417 0.7276359 -9.599645 4.082708 8.114837 3.8713956 -2.3512383 -3.3331833 4.4778357 6.1006923 -2.3297732 -0.15286484 -0.46295136 3.2969482 10.623334 -9.383959 -3.0406713 3.3437834 -6.505794 2.5255334 9.23742 -4.0991435 -11.778854 1.6017871 -1.2583317 1.1504694 6.1007986 0.80436665 2.8069916 -6.833324 -4.657708 -1.8392067 -5.196539 -3.685214 5.5755544 -6.526992 12.639179 5.445286 -5.274156 -1.9826099 0.057525948 -1.3951302 8.585255 -1.2574643 4.3032374 -3.7560208 5.493359 0.68335146 -5.1993995 -0.5171174 9.440817 -0.88032264 -5.229374 -1.4478883 6.019109 0.12918952 -8.594131 3.2896647 -2.2464826 0.9002932 9.629922 -2.4985054 0.065342054 -2.4665375 -5.995215 -1.2751241 3.11643 -1.5055681 -0.7397974 -2.1063051 0.17318007 -9.049045 1.4058604 2.361393 0.17535459 1.8604548 1.0583072 -1.5171549 7.4821024 3.4746418 -2.0262308 7.5660906 2.7156935 1.0513108 6.575248 1.2652389 -4.720579 2.178335 0.39145973 -3.3195927 3.7062933 -7.4777365 -8.648559 -1.4002516 -7.925143 1.5786384 6.1750417 -3.0394046 0.9368874 -3.3276696 3.3343067 8.950574 0.2757415 -2.931105 -2.9938648 1.0169991 -0.6766806 1.2699791 -0.39666834 0.46834198 1.7560953 -5.7199736 -4.207166 1.0975492 -1.6494782 -4.0069995 5.2612934 1.6920282 -5.9832864 1.9500399 3.3311872 5.8161864 4.3501096 -1.9528059 -6.2155704 -0.845273 4.108382 -3.6823575 0.810458 -7.9557557 -0.996842 -4.2983804 -5.4725327 4.6754713 -7.7887793 -1.1416178 -2.629861 0.18937574 0.019250818 3.033201 2.3378575 -2.3779263 2.570227 9.930103 11.345971 -5.0804343 2.3727005 4.9590273 -2.3725767 -0.48435214 -9.099123 -7.01523 -4.9977164 5.9172406 2.584173 -3.046414 5.3878984 -0.9326932 4.872561 -1.6390879 4.226307 1.2525718 8.027936 -5.343233 2.383379 -3.6063929 1.5859001 1.6733572 3.202071 5.7255373	2-demethylindomethacin is indole-3-acetic acid substituted on nitrogen with a 4-chlorobenzoyl group and at C-5 by a methoxy group. It is a member of indole-3-acetic acids, a N-acylindole and a member of monochlorobenzenes.
1119	-0.20214832 0.5259981 -0.21364434 -0.021813093 -0.8553256 0.16503042 0.38284695 0.46235323 -0.8108793 0.54396826 0.31580657 -0.3032507 0.7341584 -0.07363144 -0.038519084 -0.57746506 0.11241485 -0.2206132 -1.3099896 0.74557656 -0.7519356 -0.30713063 -0.6852415 -0.6456574 -0.64934534 0.41579047 0.066949695 0.68955076 -0.72605777 -1.2634932 -0.9882705 -0.23113191 0.022446541 1.47314 0.43270212 0.42697838 -0.37533784 0.3877669 0.776315 0.59202147 -0.18847544 -0.17128828 0.434938 0.49412662 -1.0263292 -0.038111135 0.9112417 -0.5437972 -0.8459604 -0.48672247 0.9221138 0.10046017 0.32289752 0.5371733 0.6698445 0.2911995 0.016107298 -0.45567375 -0.19359267 -0.17052364 -0.3038146 -0.2587974 -0.06179758 0.89494413 -1.3861315 0.6154515 0.2633147 0.30901808 -0.4227691 0.39933136 0.11720921 0.6382464 -0.30575866 0.007442402 -0.13264112 -0.04030177 -0.7142639 -0.21800008 0.2802209 0.66710985 -0.5649809 -0.12848425 0.36582986 0.689531 0.09500769 -0.38018692 -0.29228646 0.1061874 0.332417 -0.15046217 -0.5288132 0.07797855 0.0133058885 0.5647826 -0.6185341 -0.084888235 0.5723452 -0.67449033 -0.42191383 -0.033465907 -0.060715992 0.38196632 -0.15302257 0.33941057 0.060167514 -0.35813847 0.03810522 -0.04853985 -0.42700425 0.9914899 -0.37267786 -0.4128222 -0.40530878 0.317645 -0.68812996 0.5027624 0.028556153 -0.013306327 0.48876256 0.28411603 -0.49440998 -0.37989312 -0.5927337 -0.33998445 -0.09533188 -0.37134504 1.329445 0.4796383 -0.09037919 0.22522084 1.0860349 -0.20817518 -0.8411946 0.881694 0.501811 -0.047189742 0.38659456 -0.23196508 0.40322688 0.85188603 0.49355662 0.1385427 0.024737887 0.787733 1.2936258 -0.22899142 -0.74890435 0.9109067 -0.29011664 -0.25546348 0.56012994 0.04159968 -0.5910161 -0.11692741 -0.1738514 -0.11763389 -0.117903985 -0.035239734 0.23148084 -0.7917467 -0.620615 0.24515516 -0.7103064 -0.026181512 -0.00093648955 -1.2418742 0.93472886 0.98231137 -0.95227134 -0.11063929 -0.25126797 -0.060532894 0.5756761 -0.061351083 0.541909 -0.011692701 1.051576 0.17588432 0.033822604 -0.29780823 0.28722507 -0.15610081 -0.36160943 0.17581496 0.18897423 0.8325982 -0.9373529 0.05747325 0.21901523 0.048651267 1.1878289 0.46039936 0.5976308 -0.68103606 0.016082592 0.3591951 0.13414817 0.09742811 0.473828 -0.26222152 -0.45856553 -1.0530573 0.43925992 0.94278187 -0.19959426 0.58760995 0.09643406 -0.4896505 0.6567553 0.29175535 -0.18251997 0.7177595 0.550117 0.41221565 1.0023363 0.41833645 -0.68560636 0.52376544 0.042673793 0.612805 0.22524273 -0.64004576 -0.23748115 0.39478782 -1.3004904 -0.1154633 0.11271707 -0.5166182 -0.32173878 -0.20303217 0.55761975 0.8647764 0.120465554 0.027498279 0.12422007 0.58526266 0.13913 0.35283953 0.2860031 0.12934849 0.36235136 -0.7404338 -0.5066043 -0.14411259 -0.40150407 -0.6284235 1.0175375 -0.015105162 -0.954276 -0.30557647 0.6554966 -0.12345087 0.83989805 0.25665104 -0.2176005 0.3804626 0.4054064 -0.54955065 -0.005189796 -0.36028066 0.32541868 -0.101640016 -1.1105114 -0.02643016 0.28078315 -0.39291936 0.57867765 0.13128404 1.1070771 0.19550768 0.07012981 0.008686241 0.6805883 1.0034875 0.7518853 -0.69020057 0.39741528 0.22639617 -0.104436204 -0.72568977 -0.20443 -0.5668148 -0.51253444 0.44997618 0.87360156 -0.23543735 -0.06811005 0.25979394 0.5561407 0.6418162 1.1919103 -0.4031492 0.79959565 -0.42462167 0.6220453 -0.22977978 0.13449201 0.5936827 0.111315064 -0.3822222	Sulfur dioxide is a sulfur oxide. It has a role as a food bleaching agent, a refrigerant and an Escherichia coli metabolite.
9782	2.5512297 7.550056 -2.2458987 -1.5482078 -5.348242 -8.8549185 -5.2105455 -1.5254756 4.0979023 10.637762 8.587229 -6.3120084 -3.7354693 11.0747385 4.0126076 0.73945266 13.398727 -3.0388148 -14.131365 6.6295877 -6.558704 -14.815194 -7.7317924 2.2809944 -7.208962 1.6233903 -0.33205724 11.883535 0.9525256 -8.432584 -1.3541986 -0.4864713 -0.3300488 7.5388293 8.55802 1.9182996 -1.2811552 7.7877774 -5.543656 -0.46664575 -5.802253 4.4806094 11.11743 -6.935723 -1.6020224 -2.2558284 1.7036982 -2.0943992 -3.4897268 4.7234797 7.7728643 -4.652815 7.3394413 -0.86139953 3.201386 9.449022 -1.7090906 4.8001547 -3.1565275 -1.8556904 10.3457 -5.2205806 -3.6649878 9.060421 -4.5646944 -3.3680086 4.886443 6.87375 0.5173638 -1.9098897 -5.7559667 2.7723575 -8.765834 1.6455926 4.722581 -5.69528 -0.6176211 7.437653 4.752973 4.7629037 -1.3590032 -3.4438808 -1.9811825 7.6827545 2.8049529 -8.422077 6.868619 -2.1306636 12.052568 -3.4141543 3.7298286 -2.1626034 -2.2422683 0.90083516 -3.273618 7.4459705 2.2307582 1.7845765 -6.1413174 -2.9451156 1.7457445 -8.881666 -8.681848 -1.2903852 7.20555 4.0778227 -5.2860665 -6.877836 -5.381164 10.121335 -11.299009 2.3174794 5.578595 -1.2870829 9.189139 -4.372662 -1.4444824 -1.7666348 4.168146 5.9956346 3.6449862 1.4329455 -7.1954303 -1.9832848 8.496341 -10.650086 9.198278 6.5355415 -4.6754417 10.770228 3.7033234 3.209864 -11.067333 3.0870051 12.2040415 5.5868816 5.4414773 2.4282122 9.391618 7.8185935 -5.549544 0.76295763 0.123832375 4.4863567 4.0360584 -7.571007 -8.510569 3.834437 -4.427357 -0.66731966 -1.2493247 -4.239177 -8.291842 2.0343628 1.8854398 -0.441473 8.896033 5.170235 4.869169 -3.3144484 -3.8970978 1.3047699 -6.917703 -2.9912076 -8.656289 -2.621326 12.91468 1.2182806 -11.905054 -3.4800696 1.3582913 5.688484 3.9411335 0.41679776 -0.008106291 -5.5886755 4.320968 7.9361453 -2.5521846 3.7705925 -2.638242 5.311638 -10.368046 -1.3655348 5.3356285 0.336067 -9.174332 5.5887766 3.1189017 2.4333389 9.541925 5.8754735 4.3476872 -6.2065377 3.9039354 0.7388185 11.328676 0.5666823 0.039898448 3.7525833 1.8779496 -1.2294769 3.9947126 7.151036 4.8852987 5.129817 4.140462 -1.4833759 4.5225554 7.25294 -0.48132288 3.3255491 -3.982264 -6.747928 5.355337 0.9405169 -2.7900853 0.70941484 -0.95632917 0.8322315 3.9999819 -7.495692 -3.2143147 -0.24475798 -1.7697855 -7.509874 -0.6943097 2.3071542 2.8869185 3.2667356 2.7460341 5.048979 3.577755 -4.1808753 -0.1832827 3.8499215 2.286985 -0.31733248 -3.2756193 -11.314983 -4.069815 0.7622277 -6.608882 4.985118 -5.6455436 -5.4934597 0.38340327 4.993311 -3.921831 -6.79801 3.4233482 2.06897 -3.2277331 3.2584836 -0.3377352 5.9078884 4.59114 -1.4101715 3.198197 1.649994 -7.62292 -0.60217667 -4.31784 2.479537 -4.4194117 -6.36371 2.316493 -3.1980698 2.558048 -5.384738 1.4124826 0.73862976 -4.8838296 7.119781 11.105867 -0.43965077 -2.1074479 0.737437 -1.6980679 -5.425727 -9.615564 -3.1384408 -0.8741946 4.2009535 2.1168587 -6.3425746 -11.160652 1.1470219 8.304613 4.8610654 2.4671142 -3.1146476 14.830056 1.7281281 -3.757327 -10.943841 5.017543 -0.90303135 3.8174102 6.732813	Betamethasone is a glucocorticoid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, an anti-asthmatic agent and an immunosuppressive agent. It derives from a hydride of a pregnane.
104972	-5.864267 2.4965532 1.2504665 -3.0912173 -0.27338916 -6.1971517 -9.44101 -1.2188363 -3.9125402 4.6263704 10.431184 -10.857867 4.0288076 14.385149 5.677062 -2.2660553 5.6327834 1.3605254 -16.859533 8.4178295 -4.036586 -1.4603665 1.2907628 -12.704174 -5.0381536 1.2679634 -1.3982357 15.794084 -4.307572 -4.5317945 4.038455 -2.2839828 3.2169924 8.025116 3.4098256 5.3392982 1.6029954 6.4597683 -0.5430385 -1.1457509 -1.6049576 1.1854165 -2.3897223 -8.868003 -0.96271694 -10.358533 9.385712 -7.658025 2.409916 5.1157603 9.271002 -1.1818726 5.0936112 4.5792127 -0.42110565 -0.019994617 -0.18434255 -3.8498552 -4.740772 -5.2626534 -5.3118615 -4.492549 -2.356793 10.743267 3.5448406 -4.4538774 2.055 -1.3836437 1.6409242 4.0464077 0.5525985 1.8878345 -4.253272 5.045886 -4.185044 -0.73458695 -8.1900625 10.733715 8.999687 9.827606 -2.1163168 -3.5943847 -1.5315137 3.5321696 1.09968 -3.4184942 -1.5206866 -4.278592 16.59632 -2.9229596 -5.0709214 -5.85153 2.993398 0.39592558 5.3426156 3.0297725 3.3341243 0.43212968 -0.47910947 3.469551 1.8761898 -3.853505 -5.299495 -2.604736 -1.660274 6.25901 1.9047958 -7.509411 3.2176087 8.261877 -5.6380334 -4.2610908 -10.08545 -4.0341735 7.229188 -2.328827 2.8493307 2.6654458 0.32027352 6.139216 7.009436 -0.75449824 -3.2458768 0.90158534 7.5564094 -13.618353 9.537693 7.111927 -3.6674535 6.417842 7.9546633 -3.3267405 -10.904854 3.3071823 8.687036 3.8139277 -2.5927038 -0.0337826 6.945116 5.9318047 -8.19127 -0.48457214 -0.71474516 3.2008026 11.095985 -15.16038 -5.124175 3.4627419 -9.8683405 5.138935 7.3961806 -5.799579 -12.66105 7.272483 -3.0214813 4.9511795 4.744469 3.280494 5.9978294 -6.618146 -6.7572737 -0.26164478 -4.22787 -4.668678 11.025207 -3.7464528 10.603833 10.590334 -4.1369367 -2.957825 2.2039504 4.9664693 4.8155227 -2.1632211 5.137357 -6.222166 8.895298 4.894336 -13.641821 -5.816431 8.757209 -0.5114046 -3.7387161 -3.0685897 8.126773 -0.0886904 -7.3204827 4.604834 1.8974155 4.633726 4.5812087 -0.2844039 -0.19125468 -3.4887955 -2.266481 0.119520605 1.7019787 -2.3763099 4.433728 -0.11123952 2.5845473 -5.249429 5.0254307 4.2133417 0.29109856 -1.510816 -3.249956 -0.4917714 5.4204535 3.031546 -4.002025 6.081817 1.6015289 -2.9280355 4.8270445 3.692118 -4.473241 8.977303 3.7803805 -0.72524345 6.7467356 -7.7353745 -8.2502165 -0.08769283 -11.581429 -0.5187197 5.9258776 -0.87165076 0.35295406 -0.8468505 1.9372504 13.809874 -2.56266 -6.524445 -0.3556086 2.8510852 -0.31088263 1.3827916 -0.3630732 -0.45898625 1.5650643 -3.0272472 1.1024393 -2.5176072 1.7229548 0.05945173 5.127898 -2.7633953 -5.5223026 3.3199837 0.56530315 6.471023 11.264264 1.0928512 -6.6681113 -2.4028301 2.5203815 -8.413665 0.5777352 -5.511632 -2.2720497 -4.6301155 -7.1317053 1.478791 -2.7445052 0.008935466 -0.25430703 2.025538 2.1233258 2.6601706 1.560216 -6.6480684 2.7383072 9.939474 14.947579 -5.155851 3.046861 7.2887144 3.934544 -1.8749139 -13.729789 -8.883593 -15.358486 6.7393875 10.428225 -1.4043727 5.8107214 -1.5943434 7.049267 -0.40327066 5.20477 4.5643425 11.551517 -6.046542 3.1595385 -7.540138 -2.080372 2.0353508 4.508867 8.7971115	2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile is a secondary amino compound that is 3,4-dimethoxyphenylethylamine in which one of the hydrogens attached to the nitrogen has been replaced by a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is an aromatic ether, a nitrile, a polyether and a secondary amino compound.
129011096	3.530332 7.601333 -0.6460816 -2.310583 -3.2582448 -13.561445 -3.997256 -0.5801511 5.8998685 4.8770127 6.343827 -6.9304886 -4.5374494 13.562942 3.941943 0.2996287 9.789793 -3.1135297 -15.527212 10.250934 -7.8367124 -10.743278 -8.983201 -5.7387 -6.780025 2.214184 0.6315155 13.373615 0.5756176 -4.080498 1.0130923 0.2665077 3.5812232 8.274425 13.180553 0.5018356 -1.231249 5.988337 -1.1003978 0.041559964 -9.160918 3.679409 5.94414 -2.5617921 0.77429867 -3.2406635 4.624433 -1.7067311 -2.3064423 11.604759 8.020034 -3.6496813 6.365081 1.4963945 6.1786666 5.965665 -3.698462 4.648598 -4.039419 0.94539154 2.7549195 -4.7234035 -4.7113853 6.2772255 -4.386653 -1.1350348 2.8848376 5.5264325 0.4149602 -3.4914765 -0.79559696 4.006951 -4.8208303 -0.5045312 2.6931043 -9.03785 -10.823992 13.377598 6.1146636 6.7848907 -4.425723 -8.262999 -2.797247 5.16612 3.886239 -6.489598 3.6916108 -1.8223981 12.533298 -6.181821 1.9872044 -4.524881 -4.50763 3.2538838 -2.9935915 2.2961657 2.164339 1.5202947 -4.370249 -2.9212837 4.2658334 -11.3606415 -13.037666 -0.75905573 9.801899 4.1478496 -5.812239 -7.4849334 -2.9045823 5.4679885 -8.708195 2.0535095 4.790933 -1.2578332 13.277166 -9.461615 -0.20027342 0.25021353 8.3974285 8.884478 6.520131 2.1235905 -8.447554 -5.621221 10.713239 -15.684212 13.548796 7.2660956 -8.813638 8.7238245 2.9147112 2.700469 -13.465884 6.359369 17.388823 7.1542172 6.507613 0.12347008 10.843987 11.794877 -7.2555513 -1.2314076 1.5025227 7.0696177 10.542446 -6.002128 -6.6516023 8.347821 -7.4001603 1.7292622 3.9751487 -1.0684104 -11.23998 1.4088143 0.610989 1.399 12.455953 3.4447346 8.298925 -7.3653264 -12.085225 2.44967 -8.271996 -3.8630219 -2.3031065 -5.326711 18.59834 5.261984 -6.865128 -3.2495916 0.8079144 4.952798 6.2565093 -0.8622981 -2.0568058 -1.789644 3.55227 8.856512 -2.6743844 4.3557186 -1.8247259 3.974318 -12.308847 -1.8031046 4.3768497 -4.1371994 -1.6772951 -2.0385177 1.013928 2.0158682 9.402353 5.3643327 5.8601737 -0.15869889 -3.1987555 3.6037664 6.689489 -0.94488055 0.36995992 1.1714547 3.353228 -4.1704164 6.5823503 10.312989 5.1127295 4.1289787 0.685954 0.032556444 1.9982326 7.6498313 -0.7713349 0.5359721 -5.1073656 -3.7887866 3.2606738 4.976341 -0.7427588 -3.142473 -0.34702948 -1.468804 4.3190913 -8.945342 -5.2521706 2.8826306 -3.0189192 -9.404709 -0.7290506 -0.8926296 1.7989045 0.90687793 0.87523246 3.4246626 5.5042605 -0.46159583 -1.277021 2.4825132 5.245304 0.6512783 -3.779315 -6.4712567 -4.3587575 -6.662862 -6.633818 1.1523044 -0.45903003 -1.6352834 3.6077425 2.5184684 -2.0852668 -3.5904276 3.759846 5.310371 -2.6153767 4.2819448 0.22143373 8.164238 5.6956596 -11.181881 0.03700386 0.46321815 -7.323448 -1.8660316 -3.3655744 1.6871471 -8.628016 -5.1486087 1.7633818 0.07834733 7.1603975 1.9807289 0.8638411 -1.231473 -0.5519388 11.275936 13.2865305 2.0032818 1.4225535 -2.115433 -0.5351587 -3.6661031 -9.788448 -8.57014 -2.1124866 2.6553104 5.2550344 -10.468833 -7.183027 -3.1564314 12.690543 4.2116785 2.8698735 -3.1035566 16.066313 -1.0751343 0.23074438 -12.376152 1.5467824 -5.866774 4.607244 6.3274055	4-hydroxyestrone 4-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of estrone 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxyestrone 4-O-(beta-D-glucuronide).
124202054	3.4263353 9.174298 4.7996225 -10.8421955 2.979563 -7.142117 -5.2789154 6.302112 -3.3570986 6.351659 7.1486406 -9.739949 -2.5423303 -0.12683287 -1.9349438 -5.2533765 0.5957738 5.208679 -18.098076 4.053692 -9.645602 -8.407163 -5.1431484 -19.279339 -8.02278 9.100427 0.2275941 16.944822 -8.0373335 -8.340877 3.5339537 -6.692022 -1.8919495 9.276131 15.442124 5.6149683 -6.8703527 24.350426 -6.7578683 5.4951143 -8.276076 -9.188131 0.13332546 -3.5945344 -13.041327 -2.595821 -1.0576254 5.196 -0.9581971 16.13232 10.401179 0.6999589 9.03846 3.737981 7.1801867 -8.57263 1.8450531 0.38230145 -1.1684457 -5.447199 -3.9087684 -15.349831 2.594378 19.060856 6.5219693 -0.97348857 2.527261 -4.7222095 6.044165 -2.616223 -1.1142712 0.03605345 -6.58545 9.727806 -4.2576838 0.3187421 -7.440154 15.729499 0.58390504 1.9193984 -12.917683 -5.0687957 0.5967295 4.6052313 3.3526769 -1.3170788 6.302755 7.1009398 24.7291 -8.882715 0.8575962 5.3723364 6.8837657 -1.6379886 -1.7704784 -3.157358 3.9111495 -4.0799327 7.9797344 9.006818 10.407458 5.6584444 -9.323947 -3.874588 -8.806229 7.3736544 4.1153784 0.10413201 3.7631993 16.7534 -9.918162 6.6070805 -11.863423 -1.6478424 9.558182 -3.406713 -4.8386536 5.538941 8.4025545 15.216293 17.002117 6.8645735 -15.427669 -1.8578883 6.2533574 -27.97512 17.203299 15.7396755 -2.8039787 10.934305 15.505061 -10.354127 -9.808357 12.810969 15.521721 2.667486 5.916681 4.3986115 23.293682 4.7955775 -12.21672 4.396682 -0.007561952 7.3728576 19.635378 -22.728233 -8.219787 21.59789 -14.493031 4.6498055 8.7754755 3.2731333 -6.871249 3.7891738 -7.9909353 10.364206 15.836477 18.833685 26.102665 -3.0392714 -20.59983 -1.1758689 -12.2399235 -10.067789 12.457031 0.38011554 17.23169 13.277372 -10.186702 11.95849 12.094202 13.919261 1.1584308 -2.9147902 -5.3110905 -3.2585392 22.9491 11.657669 -18.143223 -18.671324 -2.5490828 0.8555814 -10.849001 1.435892 8.962485 6.594226 2.3846662 0.5932899 6.9477863 8.726842 5.988196 18.014185 -3.05959 4.206249 -0.27080122 3.1203141 1.5885011 9.686983 6.9467893 3.6392713 -11.5310955 -1.315481 6.9635243 13.167949 6.527205 -9.525376 -1.6222765 -0.38529277 -4.0077634 4.710647 -6.4195004 -6.3502254 2.5395398 -15.807921 -2.8486643 3.4533632 -9.046285 -0.37616053 12.520287 -4.9202914 -2.8176746 6.2460256 -8.910364 10.13451 -25.487951 -1.166199 -8.758084 3.4735181 -5.212455 7.1316967 1.1229467 3.3803794 -5.5451803 -6.4767528 0.39138526 1.3463207 19.182976 2.9564006 -11.379612 0.28452188 2.1797454 -4.3990707 4.6026096 -5.7080064 10.631263 3.141926 4.865847 -5.3533983 -5.710594 7.267714 8.667081 -0.36954474 2.1383672 2.3337474 3.435715 -3.453801 7.9082165 -17.913122 -10.136921 -4.63666 -0.07526636 -10.015503 0.20990106 -7.7602477 13.209872 -3.6300888 2.015312 -5.581994 9.085651 -5.44364 -7.4825172 -3.505084 4.7868123 0.9055477 13.126624 20.600431 -4.5651126 -12.824945 8.936526 -1.2241063 -4.8575544 -4.9298854 -4.9649367 -4.516951 15.800747 -0.4791591 -0.2883109 -4.3269644 11.6577015 7.775191 8.719065 2.4416542 15.324108 -1.7844038 10.605482 -15.74716 3.2382185 -1.7255468 7.4907804 9.621808	Polysorbate 60 is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a stearate group. It has a role as a nonionic surfactant.
86289672	0.17650165 2.718365 0.052963674 -3.2266536 -1.0599545 -7.4065027 -0.38266748 2.0920775 1.9382329 2.1332853 0.9258474 -4.7535205 -3.2886333 3.490653 0.35755277 -0.29602093 2.3415277 -1.967106 -12.181658 4.4563193 -5.1992836 -7.69929 -3.5576217 -5.487165 -4.299867 2.6669984 0.61476463 7.169078 -1.000841 -4.1246576 1.2719188 -2.2891302 0.5162675 5.8985023 9.030986 2.3981354 -3.2147584 7.152122 -1.9321791 2.2335098 -5.2073436 -0.42463073 0.06303473 -1.252041 -4.614713 -1.0719045 -0.06552999 1.9877826 0.55940706 8.3966 4.3104 -1.476071 4.8346887 1.484784 5.6578965 -0.9303064 0.23747692 3.0533638 -1.0016547 -1.4087503 0.15219969 -5.5806756 1.6977435 7.8562074 -1.8723174 -0.54027486 2.2955275 2.3118567 1.7874882 -4.1529517 0.07590982 3.320933 -6.7603602 3.2196884 -0.64090866 -2.7188234 -6.5611286 6.153666 1.086158 3.443285 -6.923422 -2.9697666 -1.3368471 3.826564 3.0516503 -3.3917234 2.522623 1.3673599 7.1400247 -3.268131 -1.0857903 1.2628508 1.556936 1.002684 -1.1894693 -0.09649983 1.6857691 0.03685464 1.4118726 -0.586525 4.3639774 -0.45881206 -5.263847 -1.9567108 1.2280929 3.3623571 -2.7173762 -0.66218907 -0.51433885 4.899696 -4.702467 0.95661175 -1.3889117 -0.6480595 4.636429 -4.0432115 -0.5776432 3.613624 4.4685 4.794821 5.1709156 2.1045613 -5.3041134 -1.3223141 2.034157 -10.999547 8.340469 5.964373 -5.890136 2.898329 3.7673452 -0.75600064 -7.642584 6.167724 8.702066 0.63733286 2.5523052 1.4281266 9.94056 5.0101185 -4.709874 0.064356685 -0.4171964 3.4791863 9.178638 -7.084027 -5.02064 8.665265 -6.961795 1.468353 3.2298028 1.1189265 -7.139741 2.3977766 -1.2176309 2.1889858 8.376727 6.5239367 10.012058 -3.3083913 -10.385913 0.7227912 -4.6161027 -3.0177789 1.0726374 -1.5480527 11.077021 6.7907367 -5.375379 1.3554603 3.3462286 6.595299 1.4994171 0.6070261 -1.8663274 -1.3638068 8.831514 6.288997 -5.1190667 -4.535479 -0.8779001 0.042509213 -5.5918555 1.7281129 3.8414862 1.0302693 -1.2730814 -2.2284703 2.0166018 3.4145093 4.612624 6.661522 0.6481603 -0.7916262 0.20315324 2.3302743 1.8273563 2.9644523 3.0305345 1.6724696 -2.01426 1.0533677 3.5078409 6.5637093 2.0204222 -1.8080428 0.07105361 -0.4826703 0.25834113 2.7190735 0.9303319 -1.3340092 -3.1591744 -4.1378613 -0.64111006 2.4881098 -1.9855307 -1.3387727 3.277218 -2.2926111 -1.8251985 1.2463777 -2.6246417 4.8943486 -7.148793 -1.9579027 -5.3387322 2.5185742 -1.4117477 3.0837207 1.6466097 1.2174447 -1.5045582 -1.1030321 -0.25896034 0.61038566 7.5022583 0.33624184 -5.213081 -2.7680128 -2.410716 -0.34251738 -0.32718214 0.14889218 3.9795885 0.7369532 0.5474216 -1.9528565 -2.9822176 -1.3452652 4.800408 0.7386882 -2.9414089 2.537801 2.2100453 1.6788414 3.7088375 -6.0480585 -3.0595713 1.0758489 -2.6056166 -3.016925 -0.60798603 -0.5685794 1.9402604 -0.04456827 3.1519992 -1.9440016 5.0171423 -1.4964817 -1.6507429 -1.2755705 1.725518 0.36515036 6.1379237 6.225411 -1.2050439 -3.5686443 1.3568759 -0.27653217 -2.8247058 -1.4990637 1.3895954 0.2688923 4.160192 -3.0206316 -3.0747921 -2.3342352 6.4088902 1.8297381 3.7496817 -2.8198743 8.861897 -2.9989579 -0.11241592 -9.725188 0.2575409 -1.4095116 3.362668 3.577472	Ascr#14 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (7R)-7-hydroxyoctanoic acid. It is a conjugate acid of an ascr#14(1-).
129626825	-0.25436026 1.4017048 1.1113814 -5.3590755 -2.7867856 -4.3121805 -1.445938 2.3488402 -2.6342573 5.1076136 5.7503185 -4.1093354 3.1792974 -0.04006219 1.0069684 -4.2796545 -1.1322334 -0.39472023 -6.15686 -2.1061053 -2.5750833 -4.359271 -5.4952803 -7.2702723 -1.5618691 1.3437519 2.7778158 8.013821 -2.3889506 -4.8396535 -2.1241574 -3.3529243 0.49186525 2.5652385 5.662808 2.8799703 -1.4797499 3.6418102 2.227287 2.5205905 2.0569143 -4.1617146 0.5900389 -1.6314033 -4.874919 1.8738092 0.9585455 0.942375 -2.1068234 4.017608 7.049261 -2.1738956 4.878506 5.6637363 4.098322 -1.8867601 0.47106805 -2.0017388 -1.3134853 -2.7038121 1.3979976 -3.8463335 0.9222958 6.4881115 -4.3655133 3.3386097 1.8478916 -2.0442111 2.7089086 0.24905437 3.0702431 3.2552218 -6.257865 -0.37611723 -3.711941 0.6087272 -4.718405 0.09521678 0.124636546 -0.96566164 -4.791069 -0.65895164 -1.5579467 2.7734046 2.2153115 -1.7130213 0.7084388 0.791759 0.76700896 1.3962996 -1.4712121 2.8226004 3.5420537 1.6813277 -2.5404735 -0.4227354 2.613921 -0.8016479 0.16798215 -1.3962307 2.536531 0.6047615 -3.8540065 -2.3165243 -3.0167859 1.0967379 0.013858005 -0.9827326 1.6363981 2.8089423 -1.6599959 -1.0452917 -6.483322 -0.5800322 -0.9699155 -2.5993955 -0.9630715 1.4054377 4.665165 5.8936715 4.6749506 0.5561915 2.9222827 0.6539524 0.9527334 -7.783809 6.995724 5.747509 -0.9250539 2.9213285 4.8218026 -0.23746562 -5.772944 4.330315 4.2692657 -0.5669551 -0.87066096 1.5907094 11.104377 4.143867 -3.1578724 -0.11517538 0.6868692 6.8269296 5.8531275 -11.008825 -0.13105166 3.228015 -6.4763355 1.7354532 -3.1384056 1.1449292 -8.887275 2.3655143 3.331823 -1.3405495 3.1177747 5.912902 7.279731 -3.3379798 -8.812874 3.0570698 -0.48688793 -6.704457 1.2558099 -3.8238008 2.776272 5.8542886 -5.3634906 2.7993891 0.85672826 5.6491623 -0.34652543 0.9125773 -1.9758111 -2.6479213 8.379949 5.05941 -2.7061148 -5.909102 2.5551717 0.6671698 -4.7970896 -0.2544773 3.9070015 1.3616487 -5.040335 -0.058050983 1.7788188 2.330029 3.114411 8.681241 1.4938087 -3.096696 -2.6037798 1.507652 2.6724231 0.94802684 2.9861662 1.7575558 -2.8676224 -0.114428304 2.2788224 4.109645 -1.3698277 -1.5956137 2.8422444 -2.6205091 2.2882798 0.6745363 -3.9011827 1.3979113 0.22528231 -3.940729 3.3424492 0.4620965 -0.9629915 -0.8794287 3.8717608 0.1649296 0.5885209 6.155021 -3.6733031 2.7037127 -8.882937 2.6259027 -1.9043431 0.2955499 -2.7439303 3.4557233 0.24198179 3.580983 -3.4996676 -4.2236123 3.5171568 0.3093659 2.7422745 -3.0789833 -2.1876419 -2.994487 2.1240225 2.3198075 -0.10003683 -3.4594607 -0.7688762 -0.004262477 -0.18484338 0.58796567 -4.844439 4.590882 3.4693558 1.1063385 0.42709467 2.0898085 0.13291462 -1.4816567 4.4595037 -6.306495 0.09082931 -1.567265 0.115705594 -5.885392 -2.299692 -0.9480873 0.61327046 4.5644326 4.7182064 2.9563508 6.693803 -0.97978324 -3.1805723 -1.1359462 4.1113944 5.580592 3.4243517 1.7346858 1.2170763 1.3810564 0.2528817 -2.0701275 -6.3565173 3.972891 -5.2331023 -1.0950749 4.9546175 -0.1304116 -0.81676155 0.5347487 6.6340847 3.566414 9.256339 3.2896595 3.2708972 -0.79983866 -0.30700773 -4.779711 0.29444113 1.8974903 4.0147443 0.9528812	S-polyprenyl-L-cysteine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-polyprenyl-L-cysteine; major species at pH 7.3. It is a tautomer of a S-polyprenyl-L-cysteine.
92136131	-1.1543865 2.6861544 -1.2722539 -0.1673258 -0.79066014 -5.2027836 -1.2787318 1.4078178 -1.5904882 2.1932263 3.8569071 -3.5505311 -1.3545324 2.0638247 1.5299829 -2.1881752 0.30643064 -0.459278 -6.232728 2.821715 -4.189618 -2.4812274 -0.9358891 -1.7515023 -1.8718946 0.1601347 1.1968689 2.6060069 -3.3112402 -1.4034518 -1.3330393 -1.0149736 -1.0935452 3.5343056 2.798192 3.712529 -0.68131006 2.4175906 -1.6443043 0.68331665 -0.44355625 -1.1347117 0.90072554 2.0140102 -3.4138958 1.286017 2.3402517 -0.6573735 -1.9654303 3.4004056 1.7833241 2.4519153 2.8123298 1.2885495 -0.15001167 2.172247 -2.0258775 1.5548917 -1.1651727 -1.898841 1.52039 -1.7761071 1.3352121 1.225028 -3.0048652 0.94417495 1.6992635 0.9661142 0.8261611 -0.8863245 2.2997103 0.4885692 -0.74108684 0.10610617 -1.223703 -1.3895576 -2.5897627 3.0597994 2.335788 3.99331 -0.84150404 -1.9521096 -0.11322366 1.927809 0.28118446 -2.2731647 -1.7268763 1.2351197 3.1872935 -0.03682895 0.09953522 -0.8005478 -1.1574049 1.1168826 -0.033867434 1.5356356 2.0564957 -1.45513 -1.6446751 1.2484248 -1.045048 0.55585665 -3.4194083 -0.47024027 0.25900286 -0.31242746 -2.9815822 0.92083454 1.2188761 0.13890135 -5.801572 -0.9088001 -0.61797434 -1.1820693 0.6210568 0.035072487 -0.62430555 2.197788 -0.44170025 4.4950566 2.6837833 1.1156259 -2.9304056 -2.5706475 1.7756678 -1.9617301 3.85605 1.5231454 -1.7477087 0.80665946 2.911761 -0.20055436 -0.56289464 1.4855473 1.5562351 -2.1507905 2.2173455 -1.5273163 2.9039872 0.8288038 -1.9213877 -0.24265218 0.6194478 1.6421728 4.949414 -1.8172559 -2.0752482 2.7027853 -0.5902747 -0.8441676 2.2224398 -2.2962205 -0.66874707 -0.78274226 0.36795694 0.82979596 1.8640925 0.49354693 2.564901 -0.12228432 -1.7074403 1.5935174 -1.5373147 0.3456893 1.6661308 -0.727053 2.8681133 0.21888383 -1.4310262 -0.51985884 0.8402454 2.9463828 1.4552003 -0.8230522 -1.0249362 1.4344817 4.596073 3.2009509 -1.5303645 -2.9286149 -0.35871464 2.2639785 -3.1271954 0.6295375 1.4733868 1.860954 0.21572427 -0.57040644 2.7246032 1.0905588 2.4508703 3.8323367 2.5152767 0.46467972 0.11803633 0.55048645 2.9249024 1.0558918 -0.08655856 -0.71130013 -1.542786 -2.8014178 2.7691545 2.069956 1.8500687 1.5748069 -0.4956887 0.4559421 2.4153283 2.0353868 -0.23720941 0.6450474 0.016558135 -0.34586084 0.68175757 -0.4270091 0.4763785 -1.5929555 -0.5967116 -1.9302922 -2.306591 0.8166026 -1.7016373 1.8650461 -1.4805003 -1.5430233 -1.6948812 2.0782366 -0.78132486 2.5399897 -0.29554006 2.3546805 0.008521877 1.0943335 1.1682706 -1.0336363 1.7016851 -0.47826365 -3.1861413 -2.2683468 -0.8914968 -0.97732925 0.2559005 -0.9667321 0.9329829 1.3882254 0.39066708 -1.177134 -1.886872 1.1497223 1.4838946 1.841436 1.0785315 1.9662386 -1.2567295 -1.9071448 1.8204014 -1.5374243 -0.5436889 0.60211957 1.6575241 -1.8878877 0.53620374 -0.076296754 0.11496741 -1.038137 2.6861968 0.85844284 2.055259 0.8210324 0.32742006 -0.996013 -1.6846665 1.4957433 3.5644202 2.316211 0.45221722 -1.0066572 2.948539 -1.3412194 -3.0283887 -0.1675889 -0.9263624 2.6597838 5.5420814 -2.1604843 1.012917 0.51956254 4.332735 2.235102 3.4679413 -2.4203446 3.696318 -2.1758606 -1.1269842 -1.0817543 -1.5577397 0.22327152 3.4916196 0.51940405	D-3-sulfolactaldehyde is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a D-3-sulfolactaldehyde(1-).
135473381	-2.3736377 14.205245 -8.048843 -5.4554586 0.20412573 -12.079057 -15.15964 5.962545 -8.368221 5.0093503 11.286162 -13.377563 7.307423 17.96967 9.120407 -4.2121553 4.438798 7.73738 -15.752045 6.2628117 -5.0336094 -2.9689996 0.87447375 -12.158463 2.7723958 -3.3262465 -2.40093 12.7022295 -5.8261814 -9.8607645 -3.027454 -1.670547 5.6418996 3.5693822 -0.4779604 8.802908 4.748407 3.0263374 0.674683 -1.6529682 -2.1353853 1.8640234 5.4977164 -11.6299515 -2.0962937 -5.6439986 14.482834 -7.837601 -2.4642687 1.4466435 13.306013 -0.0560216 4.83206 7.642064 -8.03537 -1.8358892 -8.975549 -13.06846 -6.186233 0.8035414 -5.41386 2.6540868 -7.1258993 1.1152788 -2.5727906 3.216806 -2.081991 4.060446 -7.9038897 6.774154 3.3979762 4.2483892 -2.671377 -1.2842109 -1.9659984 -6.500935 -10.827821 16.21366 19.081522 18.084335 8.912142 -7.3739767 5.3170066 2.583232 -4.4524145 -0.72365576 4.2290535 -7.2415504 15.306774 -10.035067 -2.416422 -13.264787 0.4969373 -1.7001817 -1.1827892 4.5836897 0.6426007 -0.98947525 -14.314089 0.3367433 -4.926602 -12.430333 -14.334174 -4.9569464 12.012819 1.596442 2.512568 -8.972324 2.0660343 2.2172868 -4.935233 -9.134655 -10.182455 -8.724033 13.245572 -3.9638007 7.4549737 -0.8777355 2.3898354 13.27151 4.5245295 -5.028315 -12.235065 -2.7309291 18.769062 -14.089207 11.008397 10.5268 2.3235943 4.248059 11.851588 -2.3079767 -15.520012 -4.1966434 17.324387 8.596159 -2.6504276 -10.3123665 2.2382472 14.593526 -5.2888613 0.8926011 -1.7112331 7.34 17.616621 -9.684927 -5.305079 2.608735 -11.84334 3.077722 20.223633 -11.498573 -30.667038 3.5476766 -5.404508 -3.3528976 7.087324 0.0725998 -2.6359315 -16.791035 2.5687518 1.5735782 -8.075569 -3.1407154 12.784637 -5.3791018 19.240211 6.7352233 -2.103517 -8.057651 -4.0417247 -4.559757 13.627613 -4.2965064 6.526931 -6.0914593 7.5725875 -3.94213 -7.456821 9.477656 13.479921 -3.8135028 -13.143419 -10.447503 6.058881 -4.849756 -18.40321 10.253031 -5.444605 -2.3552861 15.934604 -0.44804263 -0.35668278 -4.2680345 -12.498433 -3.4273777 10.429681 -4.28251 -0.9794759 -1.5548642 5.357998 -24.082321 2.3873844 3.86022 3.6453602 5.3023357 0.84078383 -11.910732 14.490255 3.274365 0.6986593 22.663301 10.488602 5.4930577 12.626773 1.9742472 -2.3412983 6.34405 -1.8270878 -6.7972107 6.0888553 -21.931614 -10.241728 -5.8531604 -16.72018 -0.46958786 16.907333 -11.215711 5.4052005 -12.118702 8.274265 19.88139 10.394807 -8.526793 -3.356065 -0.51075125 -6.0239882 1.5221918 3.8381386 -4.744564 0.06179077 -15.968605 -11.727775 1.3934073 -2.603132 -8.40482 8.769119 1.2621593 -6.5625925 4.0956306 7.5270486 14.158669 6.2223835 -1.7715701 -5.8402863 -1.7193313 10.2288265 -8.088875 -0.25882316 -16.219198 -0.38740286 -11.709535 -15.369298 7.160664 -16.471878 -0.8144951 -0.334256 3.053076 0.74113727 9.024611 3.3116155 -1.6493907 1.3728399 21.113249 16.438251 -7.6677146 9.485562 14.128595 0.25102672 -6.303361 -17.330736 -16.545818 -9.643972 14.986237 7.829569 -8.5827055 6.9082093 -0.3531111 12.60575 0.37117904 -0.9003406 5.069917 12.818028 -3.669278 7.1543827 -7.265968 9.749227 1.4369686 2.7995636 9.487134	Scytonemin is a ring assembly obtained by 1,1'-coupling of two molecules of (3E)-3-[(4-hydroxyphenyl)methylidene]cyclopenta[b]indol-2(3H)-one. A UV-screening molecule produced by many strains of cyanobacteria. It has a role as a biological pigment, a bacterial metabolite and an ultraviolet filter. It is an organic heterotricyclic compound, a polyphenol, an enone, an organonitrogen heterocyclic compound and a ring assembly.
45266859	-2.3689637 61.529064 17.620295 -3.8607788 -3.2552443 -107.31041 7.4484215 5.6477065 56.52779 20.600193 4.5632463 -27.485332 -50.028507 40.750298 20.331274 -7.9331346 29.577211 -30.558657 -131.08456 69.69666 -38.50613 -78.9425 -64.36497 -27.110931 -52.517162 18.646734 10.558778 37.55559 4.9105783 -28.076834 13.014457 -12.059467 11.753908 47.643215 92.33171 1.1585064 -20.958313 57.15566 -0.82094514 -5.318518 -63.22447 24.783882 -8.922612 -4.1709795 -25.93564 -1.1507633 -4.2692227 31.598944 -15.038925 95.61824 43.631065 -15.572929 46.34322 9.470069 70.35398 6.0068407 -15.155052 50.022938 -26.544731 -18.183851 23.52644 -44.30536 11.86775 53.906548 -28.329742 -5.970159 25.56158 20.152819 3.2632225 -32.027336 0.2525452 30.215513 -54.584877 24.462519 5.72466 -22.633894 -79.793686 64.3806 -2.9406893 21.383009 -44.25279 -38.89568 -19.25978 13.082885 24.346117 -16.015638 52.368935 18.4218 50.61228 -19.784758 -4.541863 -10.909508 -2.785787 9.554788 -11.0302515 -13.548221 47.049862 6.0934258 2.3311908 -16.815302 56.661583 0.007140301 -71.094734 -10.405958 42.639324 15.741214 -3.7767112 12.265811 11.329341 28.636211 -38.468296 20.813911 16.95932 -8.069794 80.61168 -43.851147 -28.97331 20.152445 55.96304 36.811054 45.669136 20.571371 -81.52928 -14.601692 31.403112 -95.20923 78.82084 50.661335 -62.12195 41.007183 4.5156865 21.44314 -66.13271 78.987144 119.58422 16.181973 34.68347 -13.376076 82.20561 65.9087 -37.28014 -1.3436888 17.316954 26.614733 113.13332 -49.064194 -38.32969 87.794716 -62.16598 14.984515 48.212543 26.152857 -56.99388 13.027788 -1.3047279 41.96972 101.417595 62.238598 94.9836 -26.37081 -83.162735 1.857846 -51.53169 -1.2276076 25.776407 -17.727087 147.7693 27.472343 -52.513885 -0.759098 41.57402 55.255474 46.093147 -23.005432 -18.517698 7.8150864 78.30558 62.054924 -11.83133 -5.5109477 -54.445713 4.5445004 -54.34895 2.7198792 19.338045 -11.080464 23.053295 -38.78836 24.406935 -5.5315814 36.460308 36.688923 17.485563 26.207287 3.6912003 42.820503 20.744999 5.206225 4.3538303 5.9944277 -2.1640763 -5.034424 39.537952 67.06997 39.083466 -1.8687845 -11.149046 -1.7308815 3.2510228 48.051292 20.389633 -9.907518 -42.432896 -17.104534 -21.096088 38.141743 -12.3102665 6.363855 36.979156 -28.161337 -16.553644 -13.488055 -0.29666775 57.013382 -31.943356 -55.330162 -50.834217 19.617798 16.734653 22.896996 4.6992083 21.419584 13.057248 8.028556 -7.2994804 -1.6472505 61.863304 -1.8151896 -70.77801 -39.58465 -13.6692915 -9.664537 -5.5701995 -8.199605 54.175926 4.36582 -4.7151523 -36.432262 -8.871144 -11.187781 23.672146 16.39468 -29.18948 31.33201 34.103386 42.785275 0.6176217 -81.543655 -29.764854 23.848925 -40.40123 -30.900194 17.21935 -3.7252324 19.685497 -26.962208 41.27846 16.729645 43.70098 -17.94892 5.763356 14.248847 -0.53244305 -12.045276 84.1709 79.09318 -9.827508 -45.605045 28.59202 29.558756 14.492014 -20.685417 2.182591 2.4873624 49.47792 -49.462585 -31.536413 -19.767159 56.541958 8.464536 21.683475 -43.727333 91.929855 -14.578351 17.038588 -75.64031 -19.289251 -19.757704 45.405533 27.200598	E. coli strain F470 LPS core oligosaccharide 1 is a branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470.
5328	0.102585554 4.7843575 -4.4751315 -3.1494107 3.0214152 -5.025758 -6.329978 3.4080017 -2.7335403 3.2972465 5.14552 -5.4033866 1.444699 6.846749 3.504715 -4.1827517 0.4355059 -0.091266185 -8.118817 3.9405441 -4.328772 -1.4983793 -0.75463885 -3.8106172 -0.99241686 -1.0010575 -0.28186846 3.3701875 -4.022634 -3.5963273 -0.9030286 2.029426 1.8674109 6.6073093 0.3740794 5.165042 0.5358167 1.9322064 0.8320347 -1.7802688 -0.21886776 2.2450507 2.1983147 1.1349636 -3.9988337 -0.840777 7.912129 -4.805774 -1.692214 2.228233 3.8099306 1.3833653 3.8957458 2.8866239 -1.6516361 1.1698246 -2.1925871 -2.5188344 -4.048528 -2.5037527 1.7759745 -1.0855533 0.94131976 0.7349249 -4.9110465 1.4517103 -0.43573642 2.1568155 -2.1952345 3.032911 2.1026816 0.315651 -3.516135 -1.4918628 -3.2022004 -0.51945114 -6.0808473 4.561691 8.179973 6.967394 1.6955041 -3.5809114 1.716653 2.7951727 -2.1250749 0.6364951 -0.5010929 1.6248387 6.768561 -2.7284284 -4.2675743 -5.0825396 -1.8240616 2.165874 -0.35617036 1.6069338 4.1464615 -2.7432265 -3.678301 2.5916023 -2.6044588 -3.6286893 -4.9812 -0.22931202 3.219179 -0.13901047 -0.3623802 -3.267603 1.4700161 2.6230726 -7.198321 -1.1778209 -3.698828 -4.835635 4.2403193 -1.8249593 4.0796347 2.3596442 -0.87783986 7.7013593 3.17239 -3.2843688 -5.0126605 -3.1417534 6.8123627 -3.3702102 8.362912 1.5791817 0.12230781 3.6726067 4.4665427 0.40881407 -5.2248745 3.536022 5.4559116 -0.58202845 0.23428287 -4.261786 2.3326232 5.1238 -1.865957 -1.0299802 -0.17955568 1.85816 8.115241 -3.5206695 -3.6579173 5.105151 -6.653867 -0.032333903 7.5334153 -4.344122 -4.369092 -0.03844364 -2.2998052 -2.2158494 2.25895 0.46005017 0.6592052 -6.7138014 0.86845773 -1.3786181 -7.4636607 0.5137825 3.8717132 -4.163826 7.6081543 3.4607723 -1.1691146 -2.731052 1.2517676 -2.6828241 7.0030365 -0.15206635 2.8865156 -1.1886971 5.3503623 1.4527512 -1.7617942 1.1913038 4.319303 1.3218265 -1.639148 -2.3904874 3.4755402 2.3221443 -3.5853682 2.5571208 -0.0631637 -0.9338596 9.413075 -0.62369835 0.85854614 -1.6449335 -2.9154935 -3.584846 0.49881634 -1.2570102 -0.25650054 -2.7086122 0.7308333 -9.668338 2.1348639 2.9369853 0.18217275 4.1502986 0.6950798 -1.7630988 7.4598055 3.695923 -2.168008 7.4501176 3.1370654 6.5920925 4.139361 4.387558 -0.33604535 3.8302774 -3.5912316 -1.9314772 0.30505458 -9.625531 -6.5647497 -1.2844509 -5.1333866 -2.1681678 6.990136 -3.9165595 3.006253 -2.4197521 0.27011222 8.860904 1.0750399 -2.50735 -0.8515279 2.968729 -0.8731833 0.7563577 2.154859 -0.2682347 1.832224 -4.5974474 -2.6914077 0.030982412 -2.8285768 -1.0541042 6.5534024 -0.9495541 -2.1818078 1.40353 0.15809222 4.761883 4.8407774 -0.7323114 -5.4115987 0.51320624 3.2040231 -2.849963 1.475538 -6.2489142 0.5585631 -2.0046914 -3.8110025 5.182623 -3.2346895 -1.8899671 -1.4192681 3.847289 -0.13896611 6.033117 0.7100533 0.79715985 2.5237901 6.0581765 8.173176 -6.3459854 3.3897827 2.4388304 1.7612495 -0.6713047 -4.099294 -5.348358 -1.274629 6.9954004 3.8830097 -3.5614634 5.2800846 -0.059974343 2.6863427 -2.095355 4.8008227 -1.2421207 4.1224713 -1.9560137 0.5631697 -4.274731 0.6341552 4.2581263 0.15762106 0.36108598	Sulfamethizole is a sulfonamide consisting of a 1,3,4-thiadiazole nucleus with a methyl substituent at C-5 and a 4-aminobenzenesulfonamido group at C-2. It has a role as an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antiinfective agent and a drug allergen. It is a sulfonamide, a member of thiadiazoles and a sulfonamide antibiotic.
72715771	-13.20176 18.072065 -16.017069 0.8877203 1.9460943 -30.384865 -14.763684 3.5922985 -3.1995993 0.20276195 14.923533 -27.746187 -3.2125282 25.312592 14.189553 3.1481867 7.9761066 6.797278 -38.596775 14.996888 -22.06605 -22.92189 0.2199847 -21.643547 0.80149126 12.412438 -5.3824434 25.415344 -7.398702 -10.176795 -7.092481 -14.368428 25.282099 25.992184 4.0804515 15.655259 -4.448568 1.4461104 -4.153466 -6.500999 -7.8795156 2.421444 -2.028644 -19.334187 0.7802196 -13.201085 25.492466 -8.589538 2.665499 20.624191 16.045687 -5.5475426 22.251472 16.239912 2.9636235 9.293531 -25.830559 -10.390096 -16.051716 -4.6344743 -5.044311 3.2963157 -8.3266115 7.3116093 -7.495354 -5.2467856 14.20715 21.26699 -6.1813054 6.1433935 11.342787 11.099909 -2.3619456 -10.390243 -2.4266636 -21.253395 -29.271854 35.451904 38.148766 26.472982 13.831676 -23.580444 2.8736844 6.6679087 1.003475 -4.698222 0.07388115 -6.376517 34.649464 -11.966155 -3.6209638 -23.299805 -5.273067 4.3667264 -7.4087543 16.778769 7.427491 2.5869176 -20.289593 -3.6036673 0.9732953 -27.655914 -35.967506 -6.065448 32.50479 1.4326223 -1.8024502 -14.948517 7.9439807 13.044282 -19.063404 -15.082691 -10.745175 -8.195125 32.88269 -13.708006 11.6723175 -7.0573945 10.739997 28.532455 19.392391 -9.929769 -28.662062 -13.399351 35.95543 -30.297316 33.475018 16.622858 -8.799866 15.167002 13.080561 -9.1675205 -30.761023 11.54836 42.973 23.727995 8.359288 -15.390361 14.8187475 28.025236 -6.0687304 -10.958095 -1.4782676 19.986132 38.76486 -17.494267 -9.690976 13.688063 -26.11883 -0.039607972 28.020006 -9.064638 -54.644337 -0.9178562 -5.249638 1.0108236 37.96071 -3.0805979 -5.1649117 -30.103083 -8.334286 4.9765673 -23.589745 -8.299663 22.606339 -18.05122 42.90659 18.601265 -20.061728 -25.295788 -10.369245 9.075701 29.974758 -17.351534 7.549123 -12.969355 13.825448 12.296406 -6.2557464 17.924967 6.273797 0.8058621 -31.28225 -22.622274 16.749733 -12.999626 -18.574324 13.527687 10.315299 0.11330496 25.505507 5.670514 6.3697777 4.6873584 -27.98873 -2.9538858 19.56986 -9.842195 -9.018965 -6.186302 7.373243 -39.535397 17.476652 20.25967 5.7622 5.454569 -5.8363814 -13.962269 14.173262 7.92771 -3.4617746 25.182276 8.370927 -6.77958 23.373568 5.477721 1.0363047 6.7980433 -11.913586 -9.116174 20.837545 -41.943626 -22.191986 -7.597062 -24.873388 -17.067122 18.470987 -24.290012 4.9035664 -15.697821 13.966679 34.07165 19.36499 -2.2866378 -9.928063 -4.1802983 0.09319764 3.912523 1.3630478 -5.0866156 4.8944645 -30.77952 -22.317535 8.514236 -2.6064322 -13.726081 17.164371 1.1150836 -9.942534 0.0828888 18.312756 29.44019 4.6580787 8.671897 -19.43831 3.8333735 20.047186 -21.315512 0.9539145 -22.724638 -3.0838103 -20.559769 -20.504417 12.256517 -33.966015 -3.613746 -2.817583 6.6295514 7.337138 18.672054 11.119859 -15.630807 0.64213216 40.138687 36.58134 -17.75922 18.708979 18.620779 -0.53936774 -9.168317 -43.31919 -26.588501 -20.180658 28.32848 27.997602 -24.18513 2.9314682 -0.44868785 34.402206 2.4369304 1.9555591 -4.9782853 29.605055 -13.082652 14.021318 -16.161882 16.135294 -6.710536 5.762678 13.210037	A47934(2-) is an organic anion obtained by deprotonation of the carboxy, sulfo and one of the hydroxy groups as well as protonation of the amino group of A47934; major species at pH 7.3. It is a conjugate base of an A47934.
107737	-0.49327713 7.0547767 0.96785504 0.17762989 0.27675083 -12.064395 2.4054508 0.6081551 6.353056 2.383934 0.086343125 -3.7508519 -5.555142 6.1034184 1.9188955 0.47533214 3.7059438 -3.6793742 -13.71497 7.25936 -4.349951 -8.839569 -6.091303 -1.9334211 -6.3363047 2.0828044 1.3119738 2.981845 1.3760353 -2.3336542 0.10026949 0.65091157 2.4266264 5.040326 10.207889 0.49996588 -0.6242646 4.574905 0.79090613 -0.1850863 -6.889703 1.6048052 -2.4675643 -0.89289236 -4.065685 1.3192763 0.6829441 2.656396 -1.3090051 9.349681 5.2921324 -0.9492571 5.0508423 0.23471132 8.820868 0.07739459 -2.2083488 4.5408797 -3.0416956 -2.4146082 3.4569361 -4.8478765 2.591485 4.8179564 -3.5608187 0.8555338 1.0234436 2.640348 -0.76280385 -3.6789277 0.59923404 3.3948605 -6.371758 2.724909 1.2994123 -2.0944836 -8.438909 6.086436 -0.17277609 1.1377751 -2.9195218 -5.139094 -2.6530833 1.1101286 0.5693133 -0.66710436 6.4492073 0.92788315 4.2994156 -1.9180857 -0.72417516 -2.0174751 0.24281402 0.78554773 -0.7948984 -1.0487543 6.726478 1.1523235 1.2452079 -2.119744 5.728456 1.1212698 -7.989928 -1.1367093 4.7348523 0.20036009 -0.03299524 2.3102536 2.305863 2.160021 -5.3743005 1.5565888 2.326559 -0.5414634 7.231847 -4.994844 -1.4053795 2.3934724 5.279476 3.746213 5.137223 0.9624722 -9.150616 -1.2254524 1.5616155 -7.8587384 7.8238106 5.16996 -7.106782 5.302563 0.45463875 3.4186547 -6.0473943 6.5988045 12.712343 1.4940177 5.182174 -2.8401706 8.464053 6.9968953 -2.7264383 0.9191911 1.7056835 1.6222746 11.444474 -3.7199256 -4.564454 8.24111 -7.0442934 2.0165267 7.069938 1.7573192 -7.3381834 1.3370087 -0.32987493 3.635211 11.229384 5.145018 9.816202 -3.6853297 -7.940411 1.9215572 -5.663237 0.12669061 2.0532749 -2.4323237 15.243965 2.5312023 -5.6390915 -1.292627 5.1840334 6.995443 4.9218006 -1.1622801 -0.6619818 0.8839934 6.25257 5.136771 0.06632083 1.4111707 -5.558266 -0.0034793373 -5.32943 -0.3094963 1.7039862 -2.3800306 3.7737598 -4.672613 0.59916186 -1.706271 4.1560655 4.147542 2.9992282 1.2213694 -0.11483623 4.8828425 2.145467 0.8276048 -1.5937636 -0.2950538 -0.21309656 -1.1123341 4.6237006 5.6835866 3.2824445 1.5367031 -1.0382878 1.2673368 2.5593512 6.213726 2.4295475 0.39154506 -4.1078353 -0.27726167 -2.0257518 3.1966836 -1.9568993 2.266306 4.4438076 -3.3775432 -2.4865978 -2.9854543 0.18447536 5.3254576 -0.843294 -6.823336 -4.512632 1.2879068 2.3179927 -0.043076634 1.2257701 1.8283575 0.19821686 2.8797512 -2.6794484 -0.46070397 6.0763683 -1.1709156 -5.036341 -2.8205023 -2.613374 -0.7595199 -1.5727288 -0.16231397 5.8534203 0.50555545 -1.7467891 -3.3739862 0.2526638 -2.362519 1.8176904 1.0668786 -3.2989602 4.015732 3.9675062 5.1944814 -0.94958925 -8.040011 -2.8682418 3.5253868 -4.355367 -2.1025476 1.178335 0.5329572 1.8111221 -1.3903648 4.7963004 0.48222357 3.2722611 -1.3757149 0.011141693 1.9425995 0.8623867 -2.1829226 7.844935 8.111498 -1.5093163 -5.868942 2.776094 2.4819472 2.8014553 -3.3431904 -0.8598414 -0.9639691 4.4270954 -5.5624433 -1.5705917 -3.395379 4.050469 1.0567648 0.7580007 -4.8886223 8.239683 -1.1803606 0.56589115 -6.848395 -1.7318425 -1.0911134 5.520874 2.1690261	1D-myo-inositol 1-phosphate is an inositol having myo- configuration substituted at position 1 by a phosphate group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1-phosphate(2-).
71464674	-0.74155396 5.2893815 -0.76807743 -10.842 -6.186368 -11.468958 1.4274102 1.0369887 -5.178267 -1.3564662 5.67507 -11.679331 0.6442027 -2.4671328 -2.9320772 -4.837169 -2.041921 -3.174711 -10.476604 6.4319954 -12.457001 -7.705682 -1.8108777 -8.101119 -7.361973 0.5165881 5.4189057 5.8446407 -3.8429966 -7.92432 2.8156316 -4.7329774 -1.0368394 10.830851 6.8761296 7.60799 -2.4537487 3.7738304 -1.418021 12.129274 -2.1469357 1.0029054 -4.602234 -3.0308828 -11.09467 -1.2529384 2.7227037 2.9982753 -2.3223486 8.701358 8.840062 4.671014 -1.1436995 5.794364 6.1848516 1.229293 7.9953623 2.981246 -0.2004804 -4.6522365 -0.8538916 -8.250695 9.890806 8.360961 -8.973114 5.4354324 9.687726 6.9632425 -0.111551866 -0.2687509 -0.98092043 10.759491 -12.259922 -3.7480721 -4.673828 -1.5481302 -8.024678 0.295358 1.5696373 11.95268 -9.332014 -3.2530034 -5.280816 10.08467 7.0180893 -7.0316916 -1.2440124 5.8745704 9.696998 -0.2110843 -3.3109992 -1.9512589 -2.9300916 7.059988 -2.4885094 7.0690265 1.0717698 2.3944721 -6.983684 2.645428 3.8014352 -0.32422918 -3.4413552 -4.3556085 0.18627979 -6.4656157 -7.9614186 0.40443066 -4.0778728 7.2030253 -6.635257 -9.309648 -9.61895 1.9005461 1.3938147 -2.4338639 3.7158883 9.1808195 2.766065 7.4475393 2.5141604 -0.78724426 -5.375388 -0.5521561 5.196085 -9.1549635 14.91598 13.0316925 -1.3060434 0.8731492 13.383302 0.96759963 -9.653537 6.3290534 7.009677 -2.829443 -4.656997 0.8071747 16.30569 -1.2439549 -4.48272 -4.4715314 -0.75660145 6.0178013 9.920601 -14.50346 -3.2993517 4.0909348 -5.5461636 -2.1577427 -0.3113193 -3.0143769 -8.759411 5.814388 1.2548637 -2.4811506 5.813441 4.100992 7.8088036 -5.5156946 -8.221254 0.13446595 -2.5707285 -8.906884 -0.25455993 -7.921837 13.549992 5.02735 -4.627961 0.5105426 -4.6564775 9.637487 2.5815406 3.7694995 -3.2111528 -5.665368 13.44249 13.1125 -13.30957 -16.566046 7.4080024 -2.2128317 -5.467715 6.097978 7.4652085 4.2280707 -4.494875 4.119771 5.3608727 8.644084 9.438747 8.488762 4.889476 -8.806311 0.6497048 -2.2247767 5.9146156 4.434181 3.0058095 -2.5552187 -4.9644046 -0.5347256 2.367147 6.519745 -3.1207132 -1.2830932 8.3594265 3.9346955 6.299877 4.0606904 4.768554 -2.0273643 -0.55356777 1.3707677 2.867923 6.420316 -7.7987494 0.7248678 5.0383615 2.2607744 -0.8053311 2.6159134 -5.901099 2.856451 -11.2467165 1.5175953 -3.9526145 4.4963117 -9.531723 7.706492 2.0075078 6.552386 -10.253748 -5.3269396 6.530955 2.9327664 4.085818 -0.19930068 -2.0811858 0.1467744 1.7670972 4.246912 1.5985823 -1.126197 2.2859185 -4.0100284 -3.1124682 -1.1839269 -6.940918 0.22291806 9.1083975 3.0611315 -1.9089751 4.668258 -4.582851 0.6096647 7.6807146 -0.46705937 3.9992206 2.523084 0.79389286 -6.306007 -3.0741124 3.2452614 1.5207617 3.9545238 4.388775 4.4700456 7.081558 -6.0379357 -1.6386746 -2.1108959 1.2848825 4.578541 9.401046 -4.019738 -0.58587307 1.9180733 -4.0081644 -2.6669505 -7.8225718 2.9373147 -0.019999042 6.5862193 8.639828 0.27043074 -0.35742474 3.1164505 4.3081007 -3.611525 13.792394 -2.5544424 7.5058274 -9.955586 -5.8930235 -11.544102 -3.2822292 -0.14080217 4.475258 2.7659507	Asp-Val-Val-Val is a tetrapeptide composed of L-aspartic acid and three L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid and a L-valine.
193412	1.4273752 3.376855 -0.8976653 -0.31931996 -1.8183597 -2.40624 -1.691837 0.76962 -1.7259214 3.6892765 0.39918765 -2.4830155 0.37110764 1.0890325 -1.1232725 -0.64996576 3.9275992 -0.66629857 -3.1909776 1.9097518 -1.7807803 -3.3309445 -2.9100993 -2.9625316 -1.9589024 0.8112235 1.2841806 4.261187 -0.76330596 -1.6061586 -1.0368831 -1.226901 -0.06409917 2.3259058 1.9856563 0.3463757 -1.0858711 2.5171635 -0.28600705 2.8383765 -1.9754312 0.2904967 2.115588 -0.47975832 -1.8310664 -1.7182376 0.06744444 -0.59608245 -1.4209061 1.5875053 2.9076836 0.18119614 1.0833513 2.2956245 1.3808559 2.5742362 0.39501315 0.78072256 0.4525067 -0.3340824 0.7766943 -1.7102349 -1.0930482 3.1984372 -0.9885316 0.5895658 2.1989238 1.603792 1.76819 0.14793234 1.3962932 2.216841 -2.160403 -1.1556418 0.9867302 -2.1149895 -2.5610397 2.1297967 1.76996 2.4819567 -2.112204 -2.3608282 -0.44273764 2.992265 1.9592036 -1.9477096 -0.53136164 -0.277321 2.7231152 -1.5645367 -0.06450648 1.2410226 -0.49097976 2.2055044 -2.256509 0.49374026 0.34344724 -1.415933 -1.7185248 -0.8173399 1.9571844 -2.2659848 -3.5794277 -1.1688393 0.9115038 0.6358222 -2.2726939 -1.2338915 -0.151812 2.8010168 -0.28390768 -0.944905 -1.7385612 0.1745207 0.93356293 -1.2768142 0.7343414 -0.032233626 2.0930228 1.8103102 -0.15379772 0.44581753 -1.9498641 -2.0014737 1.1040359 -2.0882974 3.2090385 1.3235415 -1.1911845 1.6083472 1.6692387 -0.6624292 -3.6229982 1.4207556 3.636102 0.33775753 0.89592636 1.4577279 4.605205 1.9075832 -0.85889184 -1.4180613 -0.3298996 3.3647404 2.7876558 -2.765592 -1.4629841 2.4962037 -1.9231668 0.85884875 -0.620521 -0.32732671 -3.3663433 0.61585057 1.6348001 -0.25202692 3.9171908 2.2917507 2.3543181 -1.4891434 -3.9631357 1.78259 -0.74162906 -2.5954015 -1.411275 -1.8813108 4.4180307 2.1119852 -2.1351328 -0.6441822 -1.7926306 1.4823968 1.4906894 -0.42572916 0.39124823 -1.2446663 2.5751622 3.282016 -0.7890597 -0.37484482 2.1126633 0.045018822 -2.6858306 -0.16348158 2.9257457 -0.5529119 -3.7384744 0.10196993 2.0239766 1.0999236 3.3689978 2.4301984 1.8201604 -1.4043944 -2.400149 1.6438006 3.65871 1.3963175 1.5183214 0.3647553 -2.2587624 -1.7948822 1.7238268 3.3367903 -0.60818136 -1.6462866 1.5614293 -0.3187802 1.6047065 2.0144956 1.6014988 1.096023 0.5391624 -2.5119138 3.1160538 0.12823576 -2.055362 -3.3256307 2.1327639 -0.018392054 1.0316939 1.5857513 -1.9266882 1.9433737 -4.236085 -0.59272045 -1.1201086 0.81071603 -2.306036 1.1513634 0.85554415 0.5149147 -0.35146388 -1.5369174 0.6790833 1.7698501 2.1748843 -0.85704076 -1.4839834 -2.3953865 0.044336453 -0.3429457 -1.2984385 -0.23935032 -0.3753489 -3.055557 -0.24924773 0.3334849 -0.9914883 -1.0184754 3.0409148 1.9195588 -2.2404115 1.2669725 0.3113673 1.1516182 3.1816466 -2.3656418 0.010125464 -1.3413763 -0.8911862 -2.5946288 -1.2498311 -1.8971906 -3.01442 -0.12055471 1.8277628 -0.8364825 1.7729895 -1.4298891 -2.341013 1.1713544 0.4770996 2.4967346 1.0347618 -1.6340194 -1.1493995 0.4231891 -1.2669655 -1.8094974 -4.8725204 -0.8009156 -0.29544017 -0.79151595 -0.026484206 -2.6082234 -1.5100255 0.17837897 2.4922643 -0.09916934 2.434043 -1.6280513 3.323932 0.5674498 -0.88867664 -2.91112 1.8516586 -1.8498073 1.6126587 3.415195	Beta-(methylenecyclopropyl)pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by a methylenecyclopropyl group. It has a role as a rat metabolite and a xenobiotic metabolite. It is a 2-oxo monocarboxylic acid, a member of cyclopropanes and an olefinic compound. It derives from a pyruvic acid.
70680267	6.7249975 6.203118 -5.3840175 -2.924341 -4.3448925 -5.1736155 -8.87441 -0.71604353 -1.3762273 11.814194 7.9829593 -9.654187 -3.5613773 16.078686 5.1314545 1.6850097 12.227131 -3.0047684 -9.991097 8.484785 -9.072804 -10.048457 -14.093838 -1.4890076 -9.864382 5.5097103 -1.2016087 18.99632 0.6492837 -10.8935585 4.4323606 1.8060136 -5.0600934 9.69273 15.714603 -2.1663456 -3.0450006 7.729069 -7.880363 -1.4469844 -6.9395127 2.902237 16.366282 -1.6100854 -2.0061696 -4.2505274 3.210198 -4.771922 -1.551642 5.583984 7.313552 -8.375603 7.014224 -2.0866435 1.9564099 7.450174 -0.04996255 7.8154955 -4.2830734 -1.5234108 6.8853407 -8.442337 -3.2574582 17.682014 -4.6570754 -3.0147483 1.4854892 2.554172 1.8387085 -5.0589576 -6.7011313 1.5029445 -8.529882 -1.7656957 5.3484545 -5.578882 -0.60264766 13.978845 7.982175 6.6331396 -5.237416 -0.97316295 0.23947066 12.125527 4.992314 -8.342923 8.697306 -7.238155 18.615372 -7.9847965 3.549564 -0.48295513 -4.7931724 0.30810875 -5.81974 9.141241 -5.638547 1.802591 -3.5787942 -1.9815834 1.4097049 -13.039691 -10.067619 1.6050432 7.4501643 7.2315063 -6.8529086 -10.464448 -8.0229645 11.147998 -10.408128 3.4234638 0.17398643 -2.7306247 11.8545265 -7.8978214 -0.30730245 1.9103929 6.950783 10.47396 4.095707 4.8223157 -4.121027 1.7678288 11.062808 -16.530212 13.963285 7.753951 -5.105471 10.920439 7.598749 1.2413968 -16.98488 5.5650806 12.309146 3.2637327 7.798785 3.3557103 10.32048 7.0583878 -7.3164134 0.6301831 1.7711785 5.724581 0.054521352 -4.773145 -6.4957275 7.3471966 -7.126981 0.6435592 -5.1418786 -4.3299127 -9.623596 4.6741743 4.05868 -6.315423 5.8913355 5.225665 8.256045 -5.5341144 -7.70212 1.3968204 -11.772432 -3.9230976 -11.298691 -3.5595014 11.819339 5.284439 -6.805241 -3.258635 -0.6160227 4.9935627 2.9491448 3.5431378 -2.5763903 -5.614597 -2.3937547 10.900046 -6.674061 1.9876885 -2.7075794 7.6663003 -8.07134 -0.9141536 7.691447 -2.2039366 -3.924545 3.947933 1.2045169 4.5239153 9.992657 4.9826202 5.2605195 -5.567807 3.388978 0.7486056 7.4054766 -0.6025058 3.2283936 7.148252 7.861435 -0.5983836 6.2105484 7.3316255 6.56481 5.4204893 5.994168 -1.4306644 1.0503372 6.597563 1.454131 -2.0351741 -3.2619634 -6.853745 4.5582466 3.7326653 2.4099858 -3.8280091 -4.6874943 1.0431134 7.3017907 -10.158011 -4.698046 -1.6280274 -2.1884305 -10.13265 -4.357039 -0.033590734 -0.8124859 7.289065 -0.14006259 -2.0797129 6.2158732 -3.0979798 4.554842 5.2928276 1.7198439 0.07537833 -1.3005722 -10.769383 -7.1198716 -3.1432486 -6.947238 3.0925891 -9.35665 -1.5478938 -0.1840179 6.0597463 -6.3422213 -6.9070163 6.790954 2.3155518 0.23336983 6.624057 -0.28946242 8.817324 7.7729163 -5.7534747 1.4319577 -0.87912804 -8.808016 3.1539023 -8.770904 -0.44626495 -7.8597903 -3.378104 2.2276678 -2.4990373 7.554602 2.6738658 -2.6441479 -4.4374356 -5.7582297 9.6022415 10.883312 -6.3116918 -2.8329341 0.3456328 -4.3016567 -9.78825 -15.35254 -4.0452204 -2.1605492 4.638723 0.76153964 -9.799064 -11.362763 -1.8718072 9.890789 5.1773105 2.2260704 -3.341892 16.673298 0.5581963 -4.990782 -17.448997 3.51493 -2.3349295 1.2149299 7.264005	Cortistatin E is a member of the class of cortistatins that is substituted by a dimethylamino group at the 3alpha position and a (2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl group at the 17 position, with double bonds at the 1-10 and 9-19 positions (the 3R,5R,17beta enantiomer).
129011071	4.134321 7.0065303 -2.4639802 -2.0606747 -5.729637 -7.797951 -5.403528 -1.1286936 3.8998377 9.296309 7.773551 -6.4962926 -1.5738717 11.812347 3.425368 1.0525494 11.804652 -2.8353 -12.601366 6.2092485 -4.661545 -12.354048 -8.301131 0.14976072 -8.589032 1.4206297 0.22388804 13.539269 0.14864805 -7.014589 4.6768226e-05 1.2449095 -0.1920057 6.326896 10.131154 0.9994782 -1.7700607 5.856431 -4.437467 0.19199389 -6.0285034 3.6359344 10.417065 -3.585595 -0.79786086 -2.048067 1.8884195 -2.0856392 -2.8518736 5.388064 6.182961 -6.548093 5.447931 -0.79413986 4.2865953 7.8031926 -1.5359889 5.88877 -2.2232387 -0.45533758 7.174075 -5.4382367 -4.0803533 10.950796 -4.9086266 -2.629175 3.3857791 6.3041167 1.0819595 -3.9093256 -3.994721 2.384998 -7.8881207 0.59469956 5.4188547 -5.090184 -3.7252908 8.668266 4.5236773 4.4870815 -3.1252108 -3.3293319 -1.0661695 7.712144 1.5225163 -7.154605 5.1155434 -3.6055987 11.647855 -4.779545 4.1677766 -1.0713 -3.273253 2.613922 -3.7037556 5.943597 1.2530549 1.6696496 -4.442272 -3.7781076 1.3700284 -9.921255 -9.379505 -0.4534372 7.644346 3.9299524 -6.625013 -8.043088 -5.3189363 8.256782 -9.776095 2.833797 5.631136 -1.4497017 9.024417 -5.4020433 -0.86104697 -0.7914946 5.199637 6.744768 3.0498664 2.8372154 -5.796763 -3.375497 7.7939873 -10.874389 9.751779 4.5702147 -5.007669 9.128918 2.0272017 3.5726235 -10.3976145 2.5238914 10.5674095 4.5713615 5.930644 2.679158 9.493559 9.268998 -5.773549 0.3934216 -0.36114436 4.0671206 2.4296403 -5.698501 -7.156386 4.400095 -4.7127337 -0.30680114 -2.1535842 -2.2026334 -8.621385 1.5987322 3.7805085 -1.3237855 7.816709 3.977747 5.8505898 -3.877931 -5.811959 2.636618 -7.386483 -3.6070237 -10.252784 -2.0307164 10.6023035 2.6030388 -8.509481 -3.6451857 0.99320835 5.2582507 2.0924158 0.9807478 -1.9793148 -3.2129781 2.3723867 9.115657 -1.3336139 4.4028506 -4.306604 4.314303 -10.372604 -0.35268062 4.64172 -0.6269435 -5.199318 1.7352464 1.7669853 0.9810517 7.926963 6.0342665 5.6199536 -5.7089343 3.1253703 2.2106495 8.707214 -0.8024265 1.0885085 3.093556 2.6648498 -0.1289418 4.8441825 7.538427 5.35027 5.506944 4.460179 -1.2249336 3.1778352 6.932442 1.3473102 0.4978521 -5.486705 -6.1399093 3.1615372 2.2995768 0.27762568 -2.2079065 -0.17965738 1.5421109 3.756064 -6.0397816 -3.593372 1.2056733 0.23319621 -8.201537 -2.0417566 1.426584 1.8301278 2.9022036 1.0735116 0.9097632 4.151749 -2.1363606 1.0085367 4.042008 3.0371993 -0.22692372 -2.7255092 -9.399808 -5.310449 -0.51189685 -5.7775693 2.9571383 -5.001658 -3.726827 -0.38841793 4.786232 -1.6552228 -6.201262 2.9437087 1.0160406 -4.146636 2.9123194 0.21056108 6.912896 4.2699623 -2.8776946 2.5428734 2.4774108 -7.351162 0.18606156 -4.4064155 1.519164 -5.3405848 -4.822273 2.2411716 -2.40259 3.6519048 -2.9839911 -0.094499454 -0.30160934 -3.739004 8.34995 8.1457 -0.53350306 -2.0312653 0.09988523 -1.6484216 -5.735447 -9.694507 -3.871633 0.8837079 1.9808648 0.40273333 -8.054555 -10.523314 -0.097860456 8.902346 4.028803 1.6056561 -3.3883426 13.547056 2.1821747 -4.516868 -10.833169 3.328778 -2.8685732 3.4668918 5.284396	6beta,16alpha,17alpha-trihydroxyprogesterone is a 3-oxo-Delta(4) steroid that is progesterone substituted by hydroxy groups at positions 6, 16 and 17 (6beta,16alpha,17alpha-stereoisomer). It is a 16alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a pregnane.
71768063	-1.8430939 10.940899 -6.9909697 0.3653634 -3.4886937 -8.248813 -9.304873 1.2757293 1.9085493 6.9461565 1.7077346 -5.873016 2.2233229 19.7487 5.173272 -0.1399033 12.003223 1.4577763 -17.376154 7.714319 -4.30828 -13.053444 -5.064349 -5.346707 -3.8908463 1.0234699 0.8701955 13.378376 -2.8887954 -8.037519 -1.9026737 -3.192206 4.48006 8.048217 8.962852 3.0335863 0.7135472 6.5316463 -7.9758816 -0.26024145 -2.4299262 4.5037637 9.859215 -8.637979 -3.3060846 -9.397468 6.075884 -0.02729905 0.15691781 8.941159 10.303916 -5.540167 8.55748 3.2311192 0.92165625 0.4875274 -5.060014 -4.0778413 -4.876609 0.6704777 0.57885003 -0.5009488 -6.1272635 8.489871 -3.762741 -0.48804903 -0.38096428 10.160241 -0.091925286 -2.698922 -2.2957401 8.52376 -7.583746 -4.402398 2.7249327 -5.711115 -8.245891 12.664875 10.100866 13.007889 2.2803624 -3.1983104 5.175541 6.6697016 -2.9413688 -2.4327426 8.0756855 -7.215524 12.604302 -8.057347 -1.5223234 -1.3218466 0.021356013 2.1865969 -4.507735 6.104496 0.7876046 5.719101 -9.310071 -4.2023373 -1.7498713 -12.636624 -14.790411 -1.9435729 15.622344 1.841825 3.2144947 -10.655745 -2.059536 4.667447 -4.679063 -4.4957685 -4.7343864 -5.627511 14.041083 -9.736975 7.7902575 -1.088759 5.190008 11.00493 3.8469675 -0.81423396 -10.584108 -4.3654423 14.695967 -16.720062 14.367561 2.8547235 -1.0140815 11.695159 12.173816 0.41251847 -13.854783 4.4428873 19.961803 6.145709 3.04788 -2.998847 7.253294 18.526514 -6.0578136 -1.8548406 -3.7906346 6.9528227 13.90671 -5.5649595 -4.5441484 4.6701922 -13.113263 2.6015599 6.841361 -3.279767 -26.33696 3.862254 -0.033948883 -5.207291 13.805561 2.6043558 4.3779745 -14.01291 -5.686768 5.396494 -8.220216 -5.103102 1.2675644 -4.5260396 14.601638 7.7053413 -9.207038 -7.5435524 -3.613989 5.251665 8.539244 -2.2484634 0.15816198 -8.265229 2.3124094 8.215306 -2.5320196 5.3948154 5.8027143 0.573383 -9.992772 -5.4104123 5.768235 -9.235293 -10.860155 7.062765 1.5637283 -0.8426695 11.071953 3.7647862 0.89330417 -2.420109 -3.9097447 1.4106647 8.7336 -2.3106623 -0.94995815 2.597793 2.5516005 -15.791475 5.8222694 8.409935 1.705763 4.259931 3.7945735 -6.602162 7.799704 6.662769 3.2180963 10.614508 2.426558 -4.7599835 6.5779924 2.9771552 -2.7189856 3.6349113 -2.185528 -6.088175 3.7638388 -14.5315895 -4.9822445 -0.4762845 -11.831907 -8.717362 3.651152 -4.995781 2.8992224 -5.404736 4.6923766 9.007961 8.224585 -3.6021757 -3.373641 -0.5903654 2.2042668 0.17044795 0.7831229 -5.6558075 -1.411793 -7.962446 -9.199107 0.37871885 -1.5874656 -7.099315 2.4181194 2.2242565 -3.381793 -3.6894574 5.925152 7.719065 -4.1849475 2.848613 -3.1889892 4.8947506 8.789887 -11.240731 1.2562262 -3.3040686 -6.452605 -3.9300578 -12.391683 0.04444857 -14.662417 -1.7147462 2.4772093 -0.057994083 1.3661817 3.738428 3.6662433 -4.021702 -3.2216287 14.065197 9.729892 -6.7943377 5.1490955 7.3334937 0.46688586 -6.5757 -16.129595 -10.848431 -8.159676 8.882528 6.2215767 -12.39262 -3.8947806 2.1645768 13.510422 2.7718673 -1.9896121 -2.084527 18.30791 -0.22097477 -1.3272417 -12.563891 7.82779 -2.9503837 -0.012578029 9.243398	Chaetoglobosin V is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
18554	0.41806617 1.9463024 -0.22636813 -1.6100427 0.4919702 -0.9566692 -3.1448534 1.6187258 -2.2774634 1.6102185 1.7516743 -1.800195 0.53467983 1.9430631 1.218976 -2.1035788 1.0411536 0.04101257 -3.282968 1.1141381 -1.4012148 -1.430847 -0.9604929 -1.564076 -0.22806863 -0.042222805 -0.5669409 1.9542959 -1.1548806 -2.3425593 -0.22883144 -0.28028506 0.013428271 0.95324004 0.6819893 1.2788576 0.8923561 1.8248686 -0.33627456 -0.098496065 -0.7624588 0.3058951 1.088423 -1.5160512 -0.33348405 -1.247845 2.2354705 -1.6539224 -0.23263246 1.8377655 2.5244994 0.12597957 1.9038836 1.1226665 -0.5303248 -0.27604356 -1.0390184 -2.7425869 -1.9204476 0.21787338 -0.02730301 -1.7174056 0.049034823 1.9958177 0.6053585 1.0871849 -0.16813457 -0.46102828 0.26952648 1.0025768 -0.56143594 -0.2605215 -0.53835887 0.5611893 -0.8875895 -0.3836105 -1.1963246 2.6844387 1.0857016 1.7021846 0.5377513 -0.5517564 1.3183553 0.06645957 -0.39403546 0.21291932 1.3214833 -0.6487763 2.9058456 -0.8457774 -0.8638333 -1.0961137 0.37295702 -0.11564502 0.5860374 0.5616966 -0.042608224 0.9424453 -0.34689793 -0.021771774 -1.5890416 -1.9777498 -1.6359074 -0.7232102 0.64317894 1.2052343 0.9793319 -2.0010955 0.8298056 -0.36430237 -0.8701139 -0.87151086 -2.2207205 -0.9382315 1.6475585 -1.0353012 0.8969786 0.28844056 0.35188073 2.3214352 1.4276251 -0.25100565 -1.2683326 -0.32736343 2.4217846 -3.0972762 1.3716431 1.2326326 0.79017454 1.2234907 2.6533744 -0.17746937 -1.8625618 1.8903611 2.4322898 1.243306 -0.24889143 -1.2980441 0.5078505 2.2334003 -1.1639796 0.10506275 -0.6659048 1.2904131 3.007144 -2.669354 0.39716396 0.6133503 -2.6914973 0.5321884 2.4165351 -1.1660402 -4.02555 0.61095107 -0.63131654 -0.5407675 1.0800978 0.6302986 1.081668 -2.8614225 -0.96980065 0.29710886 -1.1391871 -1.8483597 2.2807524 -0.2542684 3.1722796 1.9204463 -1.474136 -0.59746313 0.26902 0.2969525 1.7535092 0.29877937 0.18273881 -1.0516604 1.8074731 0.9513049 -1.8906138 -0.4424982 2.0217803 0.26327926 -2.3021326 -0.58792686 0.9855729 0.12895308 -1.8603908 1.2009809 -0.49031657 0.38011855 1.3998249 -0.44675583 -0.6197909 0.26460063 -1.0042914 -1.4070303 1.300689 0.2792017 -0.5125203 -0.007359337 -0.38068104 -3.1065373 0.24872851 2.0254343 -0.50785726 -0.06624414 0.13396859 -0.12569587 1.6652439 1.5215919 -0.75497895 1.7322134 1.0635569 -0.7966362 1.3382998 0.6307015 -0.83067495 0.83156806 -0.72921264 -1.1547878 0.087075174 -2.4038181 -2.0112786 -0.8665065 -2.6679935 0.28815094 2.48825 -0.94801676 0.5144472 -1.3153806 0.9451598 2.0236232 1.5513086 -1.2919172 -0.7518419 0.09216359 -0.5219205 0.57011294 0.73850125 -0.8599862 0.30798075 -1.2589058 -1.228024 0.35992002 -0.006611958 -0.7894844 1.410146 0.14935404 -1.483799 0.8472836 0.7393511 1.5102441 0.9410714 -1.1376283 -0.8917569 -0.18238866 1.1388326 -1.2840946 -0.703069 -2.7568223 0.02602521 -0.48154253 -1.7142243 1.4540503 -1.4870769 0.21080117 -1.7328458 -0.096956186 0.3516634 2.5612545 0.31907701 -1.2883401 0.93509007 1.6350126 2.9416265 -1.5244558 0.97854483 1.5711343 0.88671845 -0.22852886 -2.6496527 -1.6266284 -1.2641771 2.657891 1.4683318 -0.74585086 1.6283983 -0.9156658 2.4467368 0.33772087 0.65448564 1.7151403 2.3321376 -0.35661823 1.07317 -1.8434992 0.72436494 0.26078886 -0.59903 2.068045	2-ethylfuran is a member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has a role as a plant metabolite, a fragrance, a Maillard reaction product and a bacterial metabolite. It is a member of furans and a volatile organic compound. It derives from a furan.
16755619	0.7917317 0.18221664 1.8290724 -1.6654966 -4.041331 -2.4606893 0.63838255 1.6038622 -0.5846044 3.4115682 2.2030497 -0.6889891 0.6865631 -0.27984047 -0.4480853 -2.172151 3.5394802 -0.24232642 -3.9479587 0.97597146 -2.4961698 -3.3262298 -0.8432283 -3.7253926 -2.7822409 -0.4386616 2.3467166 4.00718 -2.3705847 -2.1722364 -1.1257253 -1.5308315 1.3602319 3.970017 1.9526757 2.6121423 1.3863233 1.83725 -0.252981 4.071264 -1.4354835 0.12132417 0.71272147 -1.2694647 -1.7358792 1.2033534 1.8740138 0.094374344 -1.6480982 1.7806038 3.1294255 0.36527762 2.3344624 1.2737316 2.4446623 3.1845574 0.8786002 -0.6569234 -0.14924741 -1.3188143 2.0763273 -2.1323726 1.3633906 2.1018682 -1.1575588 -0.004615158 2.3875184 0.33646545 1.4154071 0.06996381 0.76999557 2.987423 -4.121721 0.8073364 -0.8572877 -0.9150602 -2.3030453 -0.5771005 0.83824444 0.42192936 -1.7126819 -1.4848815 -0.14451553 1.285101 2.0711634 -1.5459973 0.6177851 2.2083287 1.3573943 0.54553294 -0.46156502 -0.13430475 0.63415754 2.5865626 -0.72897625 1.7993475 2.4339797 0.9390885 -0.5452683 0.32754558 1.8699971 0.2921871 -0.1779528 -1.1499964 -1.3983722 -0.6651106 -2.2981315 1.3369906 1.4856194 3.6010623 -1.8094555 -1.751262 -3.0156493 -1.7379087 0.030996427 0.4798882 0.41126868 0.3318997 0.3017344 1.6539427 0.6711724 -0.9398712 -0.7632209 -1.4960147 -1.17221 -2.3308263 3.1964517 2.7639914 0.18001685 3.5382335 1.7797052 -1.1391481 -3.5555668 1.7509522 1.5593439 0.84708667 0.22992831 1.4215658 5.3087616 0.8214017 -3.1077013 -1.0106816 0.5788322 2.8333251 4.779229 -5.6492457 -1.8424845 2.8900738 -1.2519526 1.4191782 -0.117227264 -1.5161805 -3.0450213 0.8864871 0.21320885 0.94899404 1.9857147 1.7329725 3.145808 -0.3700035 -2.646712 1.1709569 -1.6362377 -2.4004796 -1.0213964 -1.1273423 4.3219285 3.2574282 -2.803868 -0.08137278 1.5319903 3.0278914 0.7543623 -0.09696701 0.8410358 -1.7359757 3.9938529 4.1995 -1.0016963 -1.5828904 2.6250665 -1.8739147 -1.8326198 1.6302955 0.047544405 -1.1076908 -1.9874742 1.5116062 0.5380618 0.35386193 2.3819501 2.3923395 1.4138834 -0.53061616 0.43984026 2.2648728 1.4989183 -0.78386897 0.516795 0.122302875 -2.8271327 -0.79060596 1.3880441 2.7542307 -2.299792 -0.5246024 0.63874173 0.057511657 2.0016987 1.5398098 1.6793729 0.9269546 -0.18087007 0.07749832 2.285711 0.6945121 -2.855765 0.42448455 2.5871904 1.6408013 1.1294777 0.63332844 -2.0732002 1.6141062 -4.1880803 -1.1247815 0.12924023 1.8622047 -0.2837151 0.24928257 0.9757627 2.4128761 -1.6712477 -0.50152445 0.6204227 0.30123258 1.5729446 -0.8747672 -1.0406764 -1.3196684 1.8747209 1.4002762 0.23270977 -1.4734603 1.1958158 -0.29178628 0.3204296 0.87682956 -1.9679029 0.42291662 2.3909566 3.200184 0.74532133 1.5199053 -1.4516088 -0.47453076 0.9346367 -1.8855947 0.6228177 -0.21969691 -0.09820296 -1.1010824 -0.62238777 -1.9478893 -0.37819377 -0.2767346 1.6435192 0.6962859 2.3489668 -1.6170719 -0.101251066 0.49094167 1.6999313 2.5615919 2.4183044 -0.78842807 -1.2180469 0.4584293 -1.0961539 0.31509286 -2.9942725 0.37076128 -2.724431 -1.4026265 2.0689628 -1.1521623 -0.87445676 -0.0709025 2.1780474 1.8056254 5.0601244 -0.13180944 3.8837445 -2.2662237 -0.6375827 -3.8639019 -0.09916027 2.4981692 3.2773843 0.59239286	2-dehydropantoate is a 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-dehydropantoic acid.
124202403	8.290745 25.162617 5.5846014 -8.111045 6.1058974 -28.365263 -6.040588 16.058334 1.2038531 18.696877 22.046608 -17.425951 1.2188015 10.583262 7.932537 -10.848795 11.432743 3.0773268 -41.817467 16.160639 -19.336168 -19.377691 -20.484499 -21.63173 -20.153883 11.518132 5.241206 26.0084 -9.11905 -17.834385 0.3673884 -3.4942944 1.7732872 19.117237 29.56159 11.200482 3.0937183 25.240917 -0.13807109 4.9634137 -11.753063 -4.2028894 -5.954453 -8.769985 -24.408783 1.6256765 7.167554 2.079596 -3.7398782 14.4538555 25.194258 1.8953527 17.79994 14.713571 21.3662 -9.412689 0.8297936 0.011389554 -8.145831 -15.775073 4.9273915 -18.564852 9.888731 25.125015 -3.5209222 -1.0145396 7.241763 2.007526 9.00014 -3.9057462 2.609231 6.033001 -23.933937 10.850775 -0.23828602 5.122129 -21.127174 16.516623 7.311342 7.244869 -11.378478 -8.723833 1.4521105 15.822692 3.0022018 -2.6456864 12.892338 6.063316 22.442266 -17.25864 -2.617456 1.2631015 13.571583 1.51619 -8.111186 -2.310835 14.651521 -1.5000541 8.376237 4.303723 12.844825 9.728955 -16.45568 -1.7113545 -4.47116 2.49379 2.1858444 -0.08805421 10.693501 26.759495 -20.97434 -2.3002648 -18.669888 -6.309901 14.022681 -2.1455913 -8.488405 6.596768 18.960468 20.419567 26.994255 0.10415151 -23.380915 -0.15960495 18.261858 -36.625 35.653885 23.56027 -8.783994 28.834257 19.896948 -4.1115885 -21.225084 22.707132 34.415443 -2.041952 11.53637 1.0821031 34.702713 21.178043 -3.617066 -5.560512 7.2603106 20.332222 34.586536 -31.857443 -9.881797 34.177906 -31.16101 3.1717587 16.505272 -0.43593228 -31.631712 5.439008 -9.791517 7.9040055 21.173616 26.774067 35.012024 -15.465611 -23.60019 4.636627 -24.20433 -13.4612255 15.060855 -10.409068 34.083256 19.822838 -19.020868 1.4544472 7.920759 16.919271 12.635579 -4.6483636 0.39255157 -4.7539887 32.85151 11.842364 -6.6227674 -6.0241947 0.35562396 0.17246896 -10.238345 -1.845216 20.63374 3.2437317 -3.0790775 -7.053052 5.904441 2.1123068 16.210182 18.332312 3.4718473 -5.0144687 -2.811307 12.718919 6.1832185 -0.60615987 1.5636681 0.72569066 -7.8048787 -9.649104 14.52608 17.084167 6.8265257 -0.6419708 2.3191602 -7.677162 12.058282 11.380802 2.331604 5.8385644 4.2538705 -4.4824147 2.796922 10.74975 -4.463115 4.1420097 16.863997 -5.494755 -6.610732 -2.8930993 -12.005872 11.795227 -27.185312 -7.785657 -13.262324 0.10768478 -1.0959955 2.0225801 3.505112 12.695107 -7.146491 -8.010879 0.27283508 2.1706462 26.471579 -6.116655 -10.545527 -10.3484 3.5923333 -1.7070177 -1.0005105 -6.976512 12.451679 1.5189979 0.33770853 -10.348879 -6.921968 6.7956147 20.792366 9.091471 3.5943928 2.7970967 1.9835842 6.2334604 11.076928 -24.413462 -13.234465 -6.558131 -1.4920523 -13.262174 -6.955913 -5.0554185 8.306402 -3.3440714 13.939923 -0.10501611 15.485501 -8.264864 -4.364429 4.4996853 12.983118 -1.9041967 22.141588 16.607977 -4.017355 -13.194868 6.163244 -1.0956662 -2.8647554 -2.2954307 -9.970882 1.6375055 17.519896 -5.8235173 -0.76674074 -10.574442 15.955042 0.7025627 16.65241 -4.2180047 20.19743 -5.951199 6.5841026 -19.210617 0.34794185 9.004207 7.1886086 9.067541	8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 8,9-EET. It is a conjugate acid of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-).
9554	-3.9447536 5.0704575 -4.885631 5.9628687 2.226204 -2.2753477 -13.979682 -7.196248 -4.452135 11.468737 10.836979 0.33939275 -8.327311 15.482803 -11.534566 6.1679025 19.990221 -10.946634 -16.423624 10.270215 -25.96555 0.39844587 10.641735 -7.2537403 -14.755413 -2.1243894 6.0955596 5.140649 12.337818 2.4527752 -11.743509 11.951308 8.80815 15.268897 -4.2118974 1.7524163 27.052916 0.83592635 -6.408595 -1.3343792 -8.547158 -5.3894234 -1.957801 -4.663008 -15.364903 -5.615641 7.9797463 -8.633378 2.0996277 -5.61489 8.196154 17.403633 10.932944 -6.0890603 -0.048354357 15.749894 7.239481 -10.8755245 -5.5254335 -8.862346 16.913021 -0.500739 5.3710713 -0.30682978 1.7535301 1.6770221 10.650149 2.6431634 11.983874 3.4761043 -7.587775 10.87675 -0.6859416 3.3532374 -6.652809 -8.976078 5.7978144 0.4003276 17.780685 -11.891067 16.919394 -2.50448 -3.3694818 -1.8224193 11.608979 -11.559795 6.0490484 6.763442 16.341644 5.4954367 -17.642157 -22.603315 8.287815 0.93048245 -4.5831614 4.067759 13.663386 -3.163041 -4.226701 11.221388 12.984478 0.4659767 9.662889 -2.9722607 -12.08513 12.786464 -2.8797002 18.813229 3.800719 10.8079 -12.716993 1.1108449 4.2081485 -6.2534547 -14.469344 -8.091075 -20.361544 1.6988095 1.6438049 -2.062117 13.175034 -12.972428 -11.078832 -7.9829555 -7.2776175 -7.363506 15.934126 14.372029 -0.10381718 14.84387 6.5817847 -10.941764 -21.525179 12.568798 12.346295 11.581276 2.252906 -6.655032 2.4027824 -1.5693848 -1.2520368 8.728309 12.774609 21.360495 14.877267 -26.67176 -10.909424 12.3187895 -9.581582 5.651144 -5.9798884 -17.825848 1.0883389 17.097845 -4.2511497 -6.6240816 9.547579 15.330705 0.86048436 0.15121931 4.4430037 -1.2611622 -3.841953 1.2385252 -16.385708 -4.6396165 18.465921 -5.7299523 -5.969573 -6.510287 -5.708932 1.3343658 19.167019 1.4225357 20.455276 -18.086357 21.88062 2.7150745 -2.2529697 9.860079 19.2654 6.3801837 -0.7855245 -6.3810606 17.716864 3.6407034 -16.73007 2.3487644 14.561727 8.41919 25.372442 10.4297905 3.3804016 -22.399462 3.3644357 -0.54501784 7.501703 -5.090256 -8.496517 15.549863 4.53297 8.989522 2.122987 3.3428707 -3.693955 4.165613 -10.966427 -9.892602 9.289484 4.7738066 -5.5952005 6.6813464 0.71190023 11.232993 16.242325 9.649221 -9.804675 8.174634 -16.56039 -1.3697522 10.471979 -7.798767 -8.81987 -14.170238 -9.286643 -9.057002 -3.3658996 5.226629 7.305239 0.81423527 12.888671 27.717646 5.258271 -4.6616087 1.8557628 11.16049 -6.504244 10.575792 3.0385973 -7.4142947 2.971314 4.654407 -3.273212 19.720648 1.2453505 0.6838874 11.768707 8.8724575 -17.12145 -3.5663352 4.69149 18.792753 18.785957 1.2207012 -18.796246 5.423212 4.4070473 -13.1381035 3.1467233 -2.1099796 -6.4880624 6.859913 -3.5636833 -1.3761268 -6.792665 -11.2731695 7.0517817 -3.5806594 3.9090226 -2.1789544 6.080999 1.3743138 14.285191 3.0226107 28.335829 -6.4255667 -1.5186554 -0.5577751 -5.694423 -7.1742015 -18.648771 6.9907184 -20.953028 5.594749 6.723012 -0.765552 -11.999264 -19.556911 -5.5119553 11.413721 14.1651535 8.189361 12.902505 -5.223163 5.8212094 -19.50376 -1.0549837 25.339691 9.535734 5.907052	Perfluorooctanoic acid is a fluoroalkanoic acid that is perfluorinated octanoic acid. It has a role as an environmental contaminant, a xenobiotic, a carcinogenic agent, a surfactant and an endocrine disruptor. It derives from a perfluorooctane and an octanoic acid.
24798705	3.1115656 4.9311666 -1.0180693 -3.9090545 -6.0905027 -3.701042 -4.1180043 0.31480706 -1.7496568 5.9630136 10.983088 -5.111768 3.0540893 6.8149056 3.1090462 -3.9676645 7.369426 -1.2021264 -8.7855625 2.2483995 -0.64740825 -8.811935 -3.931147 -1.818851 -5.0003805 0.17248222 2.0623555 10.419845 -1.9473629 -6.9829698 -2.066849 -1.6921538 -0.60093427 4.460946 6.7797213 3.8796346 -0.025864141 3.412473 -0.35551268 2.1216915 -0.7703535 1.4823947 5.053644 -5.520147 -0.89805657 1.6964953 0.46723503 -2.8960848 -1.8161831 -0.36585292 6.9723673 -3.0014014 1.532153 3.455982 0.72849333 4.757424 -1.6416535 1.5681665 -1.2351952 -1.4756907 4.749574 -1.2373242 -3.3057156 6.160887 -3.0366366 0.13415995 3.4215598 4.9097414 1.1013846 -3.9237547 1.7784873 1.1331388 -7.8993397 -1.3444172 0.0880533 -1.9819618 -3.414297 5.5416536 4.1657443 4.4972167 -2.1226 -2.3428261 -1.3184911 6.132659 0.79899234 -3.0587244 -2.551553 -2.9595773 6.255802 -2.854762 0.16733941 0.4394585 0.8178531 1.6821202 -3.382268 4.036132 1.9569758 1.1066749 -4.2470784 -0.45600444 2.30778 -7.9389634 -5.007546 -1.4355776 1.2213861 2.4072697 -1.4057343 -5.818854 0.15495689 3.9824479 -4.6615267 2.1955185 -3.8187025 -4.410932 4.339624 -1.7688042 -2.0570116 -0.26496303 2.3013606 5.8692756 2.9772968 -0.62365544 1.4174685 -0.92267513 4.6411433 -8.22811 5.787833 2.9284954 -1.1536808 4.8886814 0.9869232 -0.76840466 -6.769508 0.16771758 5.6722026 2.6947868 1.5781531 0.44036412 8.607634 7.1714635 -0.69892526 0.052401908 -2.4773219 3.0669363 2.3013272 -9.119765 -5.449643 2.5707264 -1.0410321 -3.3529234 -3.8815534 -1.3587421 -7.4349484 1.7522755 3.0026345 -1.9518561 0.6795802 3.1453395 3.7600505 -4.399708 -3.0240712 4.4502535 -0.85176545 -3.1554596 -0.5271996 -0.29647118 4.5224104 5.0706987 -6.001345 -1.9065257 0.1978865 6.4965544 0.055359736 1.6594568 -1.876401 -2.3352354 2.6918519 3.8051214 -0.49328327 0.6407465 0.054845586 0.11477439 -8.717586 -1.1504672 0.52301395 -0.5726746 -9.8470545 4.703758 -0.994282 0.4793241 5.6823378 4.9883537 2.9933012 -3.4792051 2.5250301 1.0093018 8.174303 -2.7427087 1.4500769 1.2268169 0.06220618 0.1597998 1.0064375 4.6845417 -0.5718769 0.37014297 4.636939 -2.4359376 4.931034 1.6650045 -1.0332584 3.2010088 1.5122678 -4.0973716 5.4846563 -2.5588121 -0.80837387 -1.8055174 0.7379692 2.7759318 2.5920506 0.3887752 -3.9472334 0.3508721 -3.0722816 -0.36064172 2.544373 0.7131829 0.8661257 0.70916873 1.0526838 4.0901556 0.51442444 -5.004796 1.2960747 -0.66601706 -0.85993874 -3.8229144 -2.9100208 -7.0470357 -1.2759457 1.2554088 -3.8712382 0.1717473 -2.9347193 -1.9249818 -0.4437043 3.2807999 -3.2476506 -0.7321318 2.419337 0.9974909 -1.7178519 0.7028269 -0.85279673 0.15149966 4.09076 0.8389158 2.0115337 -3.1314473 -2.32091 -3.4389071 -4.568357 1.0410434 -3.5663648 1.1862342 3.976404 0.8821212 2.0265994 -3.081229 0.25462043 -1.12076 0.9175264 7.6783814 -0.26800445 0.2752127 1.0198457 5.64704 -0.010065302 -3.0307348 -9.346676 2.0145288 -2.266485 1.524418 0.6415153 -0.43941626 -3.333685 2.088592 4.0356383 3.647868 4.35917 1.075757 5.034313 2.0262637 -2.6153297 -5.1643844 2.0005438 0.5904243 2.518176 3.77078	Abscisates is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of any member of the class of abscisic acids. It is a conjugate base of a member of abscisic acids.
9889323	6.490323 13.989 -0.18740624 -2.779796 -5.560711 -8.143334 -4.070521 6.795412 2.467662 6.2094097 16.499346 -7.3254337 0.35270455 0.579124 2.1689284 -4.8353176 -3.739051 -2.0697227 -9.427899 9.462945 -12.14365 -7.470973 -9.711799 -4.5633326 -14.2375 -1.7222843 -2.6774278 4.129963 -2.6430018 -8.538719 -8.866474 -5.7868443 2.8298438 4.781765 5.399985 3.550344 0.69142544 5.995171 4.466513 4.77503 -8.129332 -5.7354984 1.9532878 2.938956 -2.3276715 7.106929 10.431618 -6.4567027 -11.058989 -5.1251884 14.611942 -5.1976466 4.6413007 6.994207 7.139765 -1.3417118 1.2933805 -2.3703191 -9.745387 0.8014316 7.5433946 -0.6122248 -0.29411626 0.7152361 -0.2894725 6.9958196 7.501026 5.02404 1.7976052 -1.2768668 -0.65016985 -4.089496 2.6245506 2.7139504 -3.126875 -8.344045 -2.3000944 5.617728 13.374571 -1.3701948 -6.0778537 -13.259236 -3.523307 5.493329 4.763525 -9.953712 -0.28704113 3.1304731 6.391135 2.1026835 -1.1317353 0.2483814 0.5796678 1.252712 -8.87235 4.8492293 10.594871 -10.224531 -2.0565684 1.4882991 1.9621664 2.886066 -2.6869125 0.16359547 -4.146452 -2.8537643 4.3879933 -7.0493546 4.6629415 4.2130575 -10.144329 1.6353899 1.938438 3.4169238 2.7190683 0.12200223 -14.488545 -3.4086032 5.683233 4.8631897 4.752862 -2.7207649 -11.190618 -10.5334425 5.3480506 -5.1470833 8.922289 9.444639 -1.839161 1.5679045 -4.424113 -13.690958 -9.886352 8.076455 0.11397249 2.925013 11.268954 -12.6955385 10.482658 1.4798504 9.923964 3.000064 1.4626801 6.3682084 15.109137 0.6499241 -4.8934216 22.406706 2.151123 -0.7772914 5.697998 -2.066375 -1.6733211 -8.513033 1.986972 4.859637 7.56023 5.231281 -1.3440846 3.670071 -8.199509 0.29266393 -13.360384 5.14567 -1.3517668 -13.298258 16.572481 9.663015 -15.194795 -5.8624625 7.4488077 2.4211528 7.1918635 -6.741364 10.674731 -0.29139197 16.732462 8.313817 -1.2683563 4.1265874 -1.3025881 1.6125396 -7.7141185 -3.646931 -2.947559 4.9680057 -9.233846 6.390243 1.656572 0.61947393 9.658664 11.626021 -1.6331345 -4.1987786 -12.351225 2.4782608 4.7855783 -1.9276248 0.6592614 1.912575 -5.457099 -5.3507047 9.345639 7.257883 2.9782333 -2.1228037 4.32404 -6.286541 2.539995 11.302601 -3.047853 5.9193306 -0.7393145 7.940444 5.2706685 -4.7543964 1.073845 1.3802843 -3.8612385 4.678652 6.3025575 -9.2392 -2.7397923 -4.842241 -5.116691 -6.517748 13.1691885 -14.433278 2.1594093 -5.787243 0.35191783 10.951725 5.4225044 6.8829513 5.1825075 -0.07231743 -6.8745055 8.855539 4.385951 2.6535513 6.600353 -14.602536 -10.582753 3.3566988 1.199928 -1.8916681 12.527091 1.7789049 -13.305765 2.3566952 1.4800442 10.711501 16.87386 -2.1447446 -8.795437 -2.0243998 4.36156 -11.641521 -0.9312231 -11.619895 4.841737 -0.32304823 0.93455 2.3434358 -3.3835695 -6.103549 -0.11128634 3.7147677 10.940472 5.216155 0.36155996 4.4883122 9.793961 9.690147 17.131184 -6.7256927 11.38814 -3.318678 2.1688492 -3.2648654 -6.3119807 -3.2508972 -8.513316 2.5102577 11.641468 -5.641726 -5.855438 0.008680299 -0.16169256 2.833157 14.368199 1.9571952 6.47025 -10.881959 14.753374 -0.17975016 -1.5030849 -0.92068744 4.4780817 -0.95057625	CL-20 is a polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups. It has a role as an explosive. It is a N-nitro compound and a polycyclic cage.
5460407	-0.936082 3.707215 0.7751809 -2.137803 -2.256271 -4.856501 -0.98888975 0.92317784 -0.5706412 0.56578994 2.2598364 -3.709114 -1.0020789 0.6337095 -0.42635277 0.24185413 -0.31448436 -0.87083125 -5.858214 2.6273248 -3.0204341 -3.5868857 -1.2445074 -3.0375547 -1.5809212 0.93042016 1.0808958 1.3940284 -1.0895615 -3.0622823 0.26882595 -2.1945112 -0.44701892 2.5088649 2.4221208 3.0450172 -1.3150017 2.7727578 -1.0241194 2.4787364 -2.2367167 0.050201032 -0.8231412 -0.96279216 -2.1423407 1.0222707 0.08120269 2.017353 -1.6456753 3.7349374 2.5476592 1.0301957 0.6980058 1.3741783 2.2040453 0.38925385 1.1473593 2.0249846 -0.415283 -1.4073021 -0.18107499 -3.0574577 2.5089593 3.2308366 -1.7898756 0.59149456 2.6366663 0.69716716 -0.8380576 0.7365612 1.0749619 2.8797798 -1.6980006 0.063039005 -1.7987539 -0.8756114 -2.0839434 1.1691962 0.31649435 1.6536727 -2.5383391 -2.2513971 -0.05684027 1.5751457 1.5676727 -2.720626 0.9735184 2.5125136 3.748365 0.27567506 -0.1171281 -1.9689851 -0.3360511 1.607932 0.9568404 2.5935879 0.19859122 0.41400218 -2.1214957 -0.037254095 2.144964 -0.13314988 -2.7104015 -2.8268073 0.29823607 -1.7416681 -2.8811965 3.0461967 -0.2844997 0.51412314 -0.9901819 -2.255953 -1.5367942 -0.79829395 1.5650388 -1.3212025 -1.4744978 2.1127558 1.415651 2.1961508 0.88559306 1.5324887 -3.439272 -0.77815497 0.33440107 -1.1142935 2.8776112 4.2321243 -1.9461876 0.39860177 1.7310649 1.8302981 -2.8109703 1.7748561 3.9797254 -0.3763533 -0.8741426 -0.10635549 6.2814865 -0.009860188 -2.0167348 -0.05209735 0.32028297 2.3898203 5.017075 -4.733265 -1.3062897 2.2097046 -0.82315135 1.0751116 0.6416282 -0.038197145 -4.095829 0.98678756 1.0850934 1.196196 3.7398865 2.4044595 3.397377 -0.84013087 -2.9820092 0.13241866 -0.62428194 -1.8376149 0.5712613 -0.8295599 5.501346 0.18236591 -1.0896013 1.6567743 0.057088077 2.9558105 1.8209385 -0.98007447 -1.7380972 0.6295977 5.599285 4.499205 -2.4451785 -3.5796754 -0.50143814 -1.7465537 -4.2056007 1.7598696 1.8136892 0.3616528 -0.056634717 -0.16582415 2.1576772 1.317803 2.4642785 3.0205133 1.0399518 -1.1453637 0.50638217 1.472305 1.8564347 1.1381706 -0.17424372 -1.106997 -0.7529355 1.1310506 1.6636769 1.6930144 1.4677349 -0.8608392 -0.14850152 0.0908002 1.5104885 1.2939019 2.4316432 -0.27153376 -0.29311907 0.5185937 0.59580755 1.4162077 -2.5099647 -0.15231735 3.1888957 -1.4910762 -0.88200355 0.98089147 -0.4277667 2.871808 -3.7736976 -0.49127793 -1.8910229 2.5092494 -1.9691234 1.955722 1.022525 1.6831924 -1.5132719 0.08679144 1.2264183 -1.7501179 1.1053394 0.22386682 -2.8907187 -1.5355798 -0.40388048 -0.45490992 0.43890977 -0.3968918 3.4193213 -0.4210388 -1.7513332 -0.8277391 -1.3232689 0.95163023 3.1335745 1.4885117 -0.91572833 2.1604679 0.05141425 -1.4248611 1.5887386 -1.8961941 -0.4072308 1.4992421 0.46931005 -2.605729 0.2016711 -0.4538704 -0.24444634 0.6071797 2.3756793 -0.22621872 2.5909941 -2.7598615 1.1093841 0.19590548 -1.5848516 0.68191373 4.179571 3.5634995 -1.0350981 -2.4537501 -0.2023596 -0.06555182 -1.3450351 0.600742 0.85026145 0.5401461 4.0006948 -1.1335173 -0.7539253 0.6895957 3.0009959 1.0391788 2.9306796 -1.8512453 3.9117677 -3.5118752 -0.9246826 -3.916156 -1.6436759 -0.31072262 2.9308329 1.716853	L-threonic acid is the L-enantiomer of threonic acid. It has a role as a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a conjugate acid of a L-threonate. It is an enantiomer of a D-threonic acid.
5479113	2.0045245 15.217132 -0.8576638 -5.180103 -8.571349 -20.707035 -16.699778 -1.55969 4.634239 17.266417 9.014561 -2.1003273 -6.4968004 17.703367 9.234439 -1.7557542 20.08613 -2.5694718 -29.443838 11.975325 -7.2981787 -24.466835 -17.026846 0.16124123 -11.642373 1.360638 -2.2099524 20.812805 0.42433268 -15.062093 1.2802817 -7.4774766 -0.045736685 9.825296 19.119755 -0.7270155 1.2605177 15.846372 -8.932912 -3.6401787 -12.809657 12.891001 18.07898 -10.390958 -2.070387 -13.898529 3.8223224 -1.7775735 -6.929836 13.501834 18.049667 -10.887649 15.001003 -3.065157 6.5802145 12.004754 -13.450483 8.395299 -8.744191 1.678826 15.187078 -10.151259 -4.810674 25.796844 -7.053801 -1.3154953 4.1559944 9.087131 3.3160782 -6.115893 -12.125893 8.574567 -16.413895 4.3570232 7.499552 -4.1163898 -8.780854 21.588264 4.8080993 16.730793 -4.6789255 -1.7175275 5.8439755 9.795485 -1.7278163 -14.708234 13.233904 -9.699815 21.960075 -5.7361145 4.4192944 -3.6914616 -4.4779673 3.3896825 -7.6296663 6.5287123 -0.53146493 7.0944495 -10.996071 -7.962917 3.5142245 -13.463623 -17.500738 -1.7809368 20.12469 9.1294985 0.76576924 -16.682861 -6.0221624 8.63508 -6.6625986 0.25075096 2.0574467 -4.9390144 27.258238 -12.4237 1.7064347 1.87765 10.234095 12.091641 1.9414401 2.710758 -14.437791 -2.1753948 20.429724 -28.929762 19.52604 9.992754 -7.9259944 15.274543 6.482767 7.8677325 -23.034174 15.213877 29.702156 8.578451 3.6827075 -3.7672253 12.2437725 18.69632 -4.81998 -1.1170969 -1.2655783 5.0521307 15.205707 -13.20766 -10.6470995 11.809411 -17.404919 -0.8041746 7.577263 -4.9773927 -24.332947 8.949214 2.5706103 0.626019 15.549524 6.4946375 12.346133 -15.107042 -12.637332 -0.72094846 -9.408872 -7.9470506 -2.5554006 -0.794224 35.229515 10.676844 -22.67803 -9.077639 4.8273096 9.956994 9.957315 -0.31355137 -4.1489 -8.007331 8.546714 10.669838 -8.110245 2.691739 -3.973083 3.6251583 -21.049099 -1.9150922 7.719708 -1.9376059 -16.708567 6.2388725 2.076426 -0.0047728866 17.03395 1.7146852 -0.67227757 -1.7441995 4.041516 -0.72449595 19.892132 0.3610021 4.0866303 8.6304865 2.642986 -9.761434 6.243969 22.012476 9.329955 3.0948184 10.247106 -4.084979 11.07034 12.6583805 2.8841481 2.5053842 -5.685581 -15.667415 3.5875776 5.217024 -2.0173576 3.080467 2.1256902 -4.490826 5.496027 -19.196129 -6.362515 2.2135723 -10.472396 -11.587583 -4.1164007 2.8278477 7.096816 5.367851 6.7461123 7.5900035 11.038165 0.46132404 -3.660157 -1.2040242 2.4374626 3.0560052 -12.483371 -15.751354 -4.99207 -4.599296 -14.9315815 4.064537 -3.0095425 -9.677037 -2.5418472 0.28330827 -12.933512 -11.36093 9.013238 7.599086 -3.303351 6.9117603 2.5356848 11.406676 6.732488 -9.830474 0.38523158 2.3158538 -17.549332 0.6219913 -9.118769 -0.3932916 -9.639171 -10.920286 0.039444745 -3.3164346 6.6894946 1.6157653 4.3684306 -8.76717 -5.3691907 12.741654 22.005564 -0.5339013 1.0851176 8.734966 -5.7735543 -0.31980032 -20.445602 -11.820955 -5.858003 15.746298 4.9966745 -14.75618 -14.92934 -2.9151258 18.175976 8.388083 4.0695887 -8.219901 32.849945 -0.5058992 -5.2493753 -25.059504 7.7518563 -6.7484345 5.751891 16.382578	Rediocide C is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon thyrsoideum and has been shown to exhibit acaricidal activity. It has a role as a metabolite and an acaricide. It is a diterpenoid, an epoxide, an ortho ester, a terpene lactone and a benzoate ester.
439854	-2.3510478 2.2934875 -2.0377638 0.2790413 1.3175567 -3.4813936 -3.8748984 0.9177419 -4.014166 2.4816089 2.3561258 -2.997448 2.5921397 4.542421 3.8604245 -0.79141736 2.6486163 1.1817507 -6.5144844 3.086822 -2.3418913 -0.25317162 0.39422113 -4.057777 -0.33924603 -1.0889157 -0.7364545 4.2584677 -2.8787005 -2.1619093 -3.0476117 -0.3069663 2.2253947 0.31595185 0.85665774 2.4927475 0.6231916 2.157835 -0.21634766 0.99910086 -0.015884548 0.035127312 -0.26881874 -0.35203853 -1.8238258 -1.7070042 4.5405645 -1.6665287 -1.0131648 1.6415956 2.8533869 0.54720545 3.1715605 1.9349118 -0.2354513 -2.279748 -3.7387621 -3.1482182 -2.9281952 -0.49943715 -1.105178 -0.3423897 -0.14951396 0.902845 -1.3477641 2.0543838 -2.4111435 -0.23994921 -0.7121502 0.81904143 0.5558599 2.5482962 -1.7328223 -0.018913753 -0.9335731 -0.32300276 -3.54334 1.9875484 3.2147086 4.928896 1.6415063 -0.6938027 0.35714704 1.869967 -2.7165933 0.027730811 2.222025 -1.8022645 3.2969017 -0.61818624 -0.4850387 -1.2219368 -0.10262568 0.43376997 0.50856364 0.26351023 -1.1711466 -0.86261016 -4.3468647 -0.08682204 -1.9643561 -0.82516277 -4.10164 -2.5610633 3.7765272 0.10491048 2.4693635 -2.6510406 0.993094 1.2163253 -0.70819867 -2.8929408 -4.0602393 -1.3321227 3.2329612 -3.4928155 2.936901 0.61767375 1.1651826 4.7255144 1.8644277 -1.1575967 -2.7053094 -0.22624904 5.465448 -4.3986163 2.363392 3.5557678 0.9217692 2.8630073 4.960572 -1.7371982 -4.2537665 1.5760177 3.5783696 0.48175472 -1.6038884 -5.7743106 1.1310384 4.6320443 -3.5076418 0.05778854 1.2227523 3.977418 7.297895 -3.5277789 -0.45800003 0.36924803 -6.012078 2.1351194 4.6103497 -2.1436398 -8.183525 0.79933053 -0.6783246 -0.7092073 2.2001941 -0.020486057 2.269528 -5.0458713 -1.2329547 1.5578951 -1.6878468 -2.7211976 4.6089807 -2.502572 3.9487102 2.3752675 -0.020750336 -2.2290587 -2.2427132 -0.01615189 3.3260105 -1.2001343 2.553125 -1.6205864 2.6796212 0.03622984 -2.9870884 -1.9026928 6.4082537 -0.8002113 -1.6731381 -2.2074647 4.484268 -0.7878263 -4.978076 1.0845134 -0.92932373 0.13316189 6.3467174 -0.15265867 0.025891867 -1.2344633 -4.5004 1.427952 2.9797974 -0.67039615 -0.59529006 -1.7479857 1.1348661 -7.7884626 2.8890712 0.15197423 -0.025102433 0.3303352 0.41822347 -1.8808892 4.5178604 1.4418585 -2.1842375 6.3163605 1.8976138 -0.8003519 4.803408 0.9200005 -1.5574486 1.8396999 -0.78418165 -3.1360087 0.5403165 -3.5931416 -2.2282026 -1.9544201 -6.717783 1.2274977 2.6869972 -3.0816805 1.6148579 -1.8178629 0.39149898 3.1030233 1.9829242 -0.78598505 -1.7412645 -0.6464386 -0.90484375 -0.7625734 0.64266765 -0.8549375 1.6120738 -4.9464927 -1.5516416 -1.3901296 -0.3910463 -1.242663 2.1189747 -0.11229679 -1.4944143 4.6010714 1.1373662 3.964848 1.4574232 0.05138979 -3.404951 0.17871048 3.5179 -5.9695287 0.24506164 -3.6212912 -0.1371153 -2.4363573 -5.2259955 0.27074438 -4.8476334 -0.3832636 0.30697113 1.6942058 1.0800011 2.142952 0.12182926 -1.1791434 1.1031489 7.0305276 5.513558 -2.0692124 3.3441212 3.421672 0.4196733 -2.3252633 -4.152113 -4.7239246 -5.0999727 3.4100716 2.9550269 -3.1061015 3.2457113 -0.04283425 3.8925335 0.06832579 1.8127053 1.3870069 3.7877834 -1.3958921 2.3114421 0.1550534 1.0641708 1.8616362 1.9304945 1.5586935	Indol-3-ylacetaldehyde oxime is an aldoxime resulting from the formal condensation of the aldehyde moiety of indol-3-ylacetaldehyde with hydroxylamine. It is a member of indoles and an aldoxime.
132274411	4.7260194 10.26822 3.2626145 -9.822743 3.2283416 -10.083079 -3.920112 10.020483 -6.213666 5.3986278 10.270546 -11.912978 1.9660156 -4.6068697 -3.1609213 -6.3243976 -0.6892395 8.848806 -15.936487 0.8324585 -9.273165 -5.9748693 -0.7147828 -17.93204 -5.449302 9.818458 -0.16116773 12.625095 -9.5182495 -8.803632 1.1500374 -6.862828 -1.9360323 8.951083 11.200598 8.3748455 -6.640186 21.268774 -2.46796 9.536782 -5.7803745 -10.622323 -2.304517 -6.614854 -16.829813 -0.62960136 -2.620201 5.234589 -1.4825084 9.4627285 12.96363 5.467909 8.544148 8.948302 9.418869 -10.865375 2.462888 -2.9844673 -1.9754341 -5.5523186 -2.750165 -16.845842 3.5295177 20.649044 7.776583 1.9941529 -0.39859566 -2.7714415 8.339142 -0.84528506 -0.9828201 -0.47194755 -9.987222 10.18832 -3.1421306 0.7621807 -4.5792456 9.96256 1.9507135 3.6360705 -9.4938345 -3.6542385 -0.5080355 9.452939 2.6488988 -0.27783385 7.906481 6.615969 19.204622 -10.013859 3.4693635 8.870494 8.734415 -1.4838073 -0.11120668 -1.1464881 6.9596667 -2.0977662 10.4701805 10.03965 10.012791 7.7728896 -8.784674 -1.8143034 -14.949645 5.793072 3.6730714 0.28269106 5.066872 15.493396 -7.2301035 6.2019715 -12.201287 -1.7237573 3.1297164 0.18941411 -3.166999 4.699302 9.634988 12.395279 17.729076 5.095261 -13.83496 -1.555677 6.568011 -22.18176 13.367126 17.539429 3.2992256 11.63134 17.435352 -8.530291 -8.060503 9.28359 14.001526 -2.9460874 8.391796 5.43037 21.695305 1.7892568 -9.792743 1.2206769 -1.305123 7.363155 18.910664 -24.010075 -7.250759 18.636652 -13.516253 3.829529 7.3242273 1.3322778 -12.405447 3.3789635 -8.363184 7.0250535 11.989322 18.23375 24.463966 -2.9001603 -16.873396 2.9042034 -11.564338 -11.296986 11.130429 -0.3171375 13.220336 13.693566 -10.020519 10.717089 9.020075 14.714652 -1.115123 1.3084804 -4.708564 -2.0114765 23.109928 8.510804 -16.617168 -18.650705 1.7708783 1.6157528 -8.0882635 2.60519 11.672318 7.0708284 -1.8218046 1.3804747 7.6785445 11.991206 4.106679 21.025562 -1.9522148 -1.5518475 -1.398611 1.7061443 3.75815 10.477483 4.8873854 2.131234 -13.339387 -2.653949 7.2625723 7.5020676 3.7124953 -9.162038 1.6690372 1.7841954 0.96759146 4.898024 -6.550071 -2.0579953 7.2675896 -13.227208 -0.1391398 0.04917007 -10.8532 -1.5623163 16.890917 -4.214343 -6.868183 8.189191 -8.986006 9.0127735 -27.259426 2.0997627 -8.22043 2.060098 -10.474444 9.43478 1.846637 5.043865 -9.603183 -8.191159 1.0643005 1.5702626 19.595966 -0.48376167 -7.71731 0.909498 -0.6393846 -3.1455395 5.2486 -4.440393 6.6082053 3.3823304 3.0803208 -4.0563936 -4.389095 10.295832 9.206535 -1.6541284 -2.5101564 0.90415204 2.6475885 -3.1733813 8.335903 -13.422822 -9.571046 -5.2703485 2.8074353 -9.13332 0.13733879 -7.155574 10.788366 -1.6414199 0.65248734 -10.02066 10.866091 -6.622944 -7.4601603 -4.5103707 4.716326 1.6177487 4.2684126 18.993328 -7.433487 -10.905623 10.720729 -5.0116696 -5.524029 -3.3328326 -6.3448234 -3.5861328 13.272262 4.57648 4.2404227 -4.26737 9.386885 6.3844824 13.876516 2.1472487 10.621373 -1.7250339 6.444935 -12.07022 6.260742 -0.16076541 7.4870567 9.805194	1-decanoyl-2-stearoyl-sn-phosphatidic acid is a 1,2-diacyl-sn-glycerol 3-phosphate (sn-phosphatidic acid) in which the acyl groups at positions 1 and 2 are specified as decanoyl and stearoyl respectively. It is a phosphatidic acid, a decanoate ester, an octadecanoate ester and a 1,2-diacyl-sn-glycerol 3-phosphate.
369401	-1.0394275 7.1927 -3.6831625 -0.07240314 -0.24341299 -4.5809226 -5.948447 1.7654643 -2.9421935 -0.002787903 2.1975188 -3.7754617 1.6780803 8.521773 2.6473184 -1.163418 3.7809384 3.4087832 -5.611891 3.4017706 -3.98263 0.15726152 0.6937438 -4.418762 -0.10108633 -1.8309053 -1.7906724 5.285585 -2.2437797 -3.1900911 -3.4230907 -1.1572119 3.904903 2.842091 0.27847594 4.481884 2.1095557 1.4372108 -1.363058 0.042672675 0.38889024 1.900416 2.1411304 -4.9537554 -1.1353713 -2.7361133 6.2100744 -2.0679777 0.325936 0.19161811 5.207419 -0.9232878 2.103868 3.6246972 -4.2504086 -2.0712278 -2.7535486 -6.327221 -4.6858544 0.82677734 -1.5027803 2.3526163 -1.7696501 1.4428751 -1.5419215 2.242074 -2.8513625 2.9476285 -2.495186 1.8402284 0.39360633 3.2420182 -0.86628854 -2.0337968 0.47341803 -2.8853595 -3.6042354 6.825527 7.1654186 8.732038 3.952831 -3.9683266 2.3521736 2.4932413 -3.6176243 -1.2251763 2.6815867 -3.2076166 5.973345 -2.988512 -1.38474 -4.777464 -0.6593208 0.862263 -0.5324018 3.5691633 -2.2218244 -0.5148616 -6.2417884 -0.15868323 -4.209585 -5.0163603 -5.89855 -2.5581384 5.281076 0.5544386 1.9528298 -4.9517064 0.4709682 1.3268293 -1.335425 -5.2608595 -3.706404 -1.9521505 7.4827204 -3.876155 4.216277 -0.9938789 1.5947511 5.5752916 1.5040503 -1.124993 -8.059917 -2.154239 9.502828 -6.103555 5.0595875 3.317514 2.170829 3.1387458 5.676558 -1.4611762 -7.5413303 0.5125126 8.158162 3.3553648 -1.5634493 -5.2020717 -0.5231497 7.172415 -2.5209017 -1.5537922 0.07138799 5.278751 7.9560523 -2.3839438 -1.4045812 1.335599 -4.8655486 1.8693727 7.9045763 -3.1968722 -14.730152 0.9809138 -1.3378924 -2.100068 4.039517 -1.0537134 -0.49104807 -7.9747653 0.7459023 1.1689006 -5.7865286 -2.9827244 3.8105083 -3.0450099 7.8996744 2.7490606 -2.1914644 -4.351295 -3.5723367 -2.043372 6.0993557 -2.6880307 4.1374164 -3.4784703 2.1268327 0.3924889 -2.8383803 2.699443 7.1939583 -1.2227104 -4.38262 -2.7405152 4.5291204 -3.0563688 -7.428603 4.3991385 -0.8577521 -0.503019 8.312545 -0.46089092 -0.06415104 -3.064624 -6.8136725 -0.8385827 5.3355165 -2.2347155 -2.2082157 -1.4267834 1.7815806 -10.138407 2.7625432 2.438606 1.6314696 3.3000762 1.4338157 -3.7370656 6.316033 2.4758067 0.08985445 9.062463 2.4458635 1.1683216 7.0673985 0.15568018 -1.0163507 1.590631 -2.570634 -2.34511 3.0046954 -10.147876 -4.070981 -5.10046 -7.595842 -1.5007888 6.7610664 -5.216314 2.1280692 -4.746079 1.5303311 7.055046 4.5959625 -1.6273813 -1.9009101 -0.5939596 -1.4411148 0.7003695 2.8724556 -1.2408547 1.6714091 -7.7359185 -5.19093 0.46216625 -1.7231084 -4.392681 4.2637553 1.6370965 -2.5922785 3.1432562 4.365051 5.605447 2.6443405 -1.503546 -3.825411 0.32556194 4.4243393 -5.0577126 1.1608989 -6.361384 -0.6105875 -2.5005991 -8.259606 3.368032 -8.748124 -1.1174928 -2.0303316 0.16382106 1.2291516 3.8555264 2.7845998 -1.1588024 0.46828842 9.430037 7.9799786 -4.3462763 4.168913 5.232666 -1.1006514 -3.7887394 -8.612762 -8.338404 -6.102697 6.4202414 3.139143 -4.337572 2.307938 0.31429553 5.6783633 -1.3835971 0.47677028 1.8946342 7.620296 -3.0341508 2.527116 -2.2378767 2.3174806 -0.677148 1.2371356 3.7931237	Paullone is an indolobenzazepine that is 5,6,7,12-tetrahydroindolo[3,2-d][1]benzazepine carrying an oxo substituent at position 6. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a lactam and an indolobenzazepine.
54749447	1.927412 2.589898 1.8062171 -3.343367 -4.8014326 -6.5937667 -0.46878794 2.149424 -2.6817684 3.8475268 4.9616694 -2.7068913 1.8310798 -2.8757672 -0.3196101 -3.6787975 0.21876845 -0.54131454 -2.9230466 2.028842 -3.5002027 -5.244683 -2.0514216 -6.400005 -2.931453 1.5719137 3.6552618 6.0309696 -2.778989 -4.8955564 -4.166357 -3.7085578 1.6138897 2.7003543 3.3571045 3.0488517 -0.24126247 3.018311 1.707991 7.545867 -2.934732 0.5042558 0.8757414 -0.5639431 -1.8705449 3.0514717 0.18684633 -1.1184458 -3.4406075 -1.4441754 6.195669 -0.17823404 1.8361214 4.614267 2.8913786 1.3467084 0.54921776 -0.4907326 -0.3309682 -1.0001622 2.115344 -1.156523 -0.93782324 1.5084281 -2.8182192 3.1115575 3.0412865 0.97165865 3.2392473 -2.691563 4.491742 3.8886666 -6.2229137 -2.7283604 -4.2727056 -3.4031904 -5.116929 0.079482816 0.65053153 1.5549663 -3.1570208 -5.3027077 -2.2810638 1.0578846 2.7213707 -2.5737026 -4.873179 2.843117 -0.2662284 1.6778139 -0.10228678 0.7033259 0.69659287 3.6936417 -2.8976872 0.96826094 2.3587162 -3.2657762 -3.4537296 -0.7590244 3.685531 -2.916212 -2.809247 -3.6802783 -2.7683895 -0.7728633 -2.576472 -1.7794937 1.0594738 2.7363467 -0.19173706 -0.4196347 -3.9274044 -1.0340123 2.0319972 0.022665404 0.93717754 1.9754325 2.116085 2.7685006 3.5134053 -3.2806666 0.1923899 -2.3820205 0.69734776 -3.6369338 4.8738923 4.669377 -1.0370435 0.6443362 1.8786163 -0.75131184 -5.3435693 2.7435358 3.0110288 2.069869 0.17866135 -1.8917514 7.6380982 0.82538474 0.7300038 0.24670292 -0.97748226 4.6168356 5.1888957 -7.606578 -1.0935401 2.8897169 2.1287196 0.19461696 -1.4951398 -0.3146184 -2.8850648 -1.0753009 2.851548 0.42873713 4.228756 1.2888552 3.6274278 -0.86550486 -6.8518357 2.5129633 1.1585362 -2.871175 0.85823214 -5.4300723 4.9236507 4.568688 -4.160737 1.1080672 -0.35819173 2.8716793 1.4276006 1.6433424 0.15275408 -0.77969235 4.20344 3.509947 1.032087 -3.5661273 4.2654214 -1.966519 -5.6161084 0.07935995 0.070293635 -0.9246912 -5.738982 1.3698455 0.7801994 1.0040152 5.01906 5.1864347 3.0368326 0.10048404 -3.3026733 1.8140336 5.697827 0.03887377 0.5379907 -1.2113671 -4.8296304 0.42980808 0.78509134 4.8568516 -1.555656 -2.1207132 4.74761 -0.32775915 3.5922408 2.2537599 -1.0850832 1.061254 1.3848184 -0.95863086 6.4281235 -2.411465 -3.5715542 -4.0781736 3.4692736 1.7124598 1.360431 3.4014995 -5.4695907 2.829265 -5.714156 1.4368589 0.63064986 2.7430882 -2.0678103 0.5116 0.78698015 3.588083 -3.096606 -1.3270699 1.438395 -1.4449619 1.4128339 -3.071566 -3.110893 -1.2030413 2.5103436 0.16817819 -2.6532457 -0.8422879 1.5793023 -2.6861098 0.09615901 2.5222244 -2.8897266 -0.36679807 4.554884 1.3437699 -1.5675601 1.6698437 -1.132311 -0.16936201 4.034188 -2.0934472 1.1770513 -3.132461 1.1617591 -5.325507 0.033156265 -1.8854316 -1.9480529 1.9981248 2.0186098 0.9395023 2.9205863 -2.7248724 -1.687329 1.9587941 5.8857217 5.859185 1.3014201 1.0210903 1.3672425 -0.47638237 -3.22994 -0.54550064 -4.0185447 2.6589475 -0.87975043 -2.387049 0.6329923 -0.7010742 1.0552788 -0.25233352 0.054598846 1.057922 8.528255 -0.17809975 1.3145648 -1.5895895 -0.34708193 -3.2925687 -0.08336626 0.81783813 6.2353683 2.084494	4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-) is tricarboxylate anion of 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid.
9931715	-6.3898892 2.0565686 -2.1983514 -0.19762033 -0.42258722 -8.432444 -9.497694 -1.8434347 -0.88746125 1.9231864 10.22412 -12.036534 -0.84466946 16.2708 6.3959293 1.5777626 4.1169024 1.2593881 -15.166027 8.891312 -2.6883307 -6.579894 -3.666013 -6.5336337 -3.826865 0.4354707 -4.416164 13.811749 0.023725133 -2.7772582 7.3989725 -6.2533526 5.2489395 5.794629 3.040452 5.011393 -1.325161 3.8296428 -2.12411 -4.0672503 -5.1059017 4.55913 -0.2431373 -5.206535 3.9640105 -11.014178 9.590192 -7.2914734 2.3970942 7.189319 8.201267 -5.049776 6.423239 4.8345747 0.54080117 1.9350178 -5.1402545 -0.75931305 -5.078614 -2.1005664 -3.829451 -4.979906 -5.507884 9.696602 1.891546 -5.613425 4.8955984 0.42395142 2.2067678 1.7792023 0.03137061 -0.5825248 -0.098940745 1.8012786 -0.5561785 -2.1412337 -10.324642 16.117983 8.861478 7.1766677 -1.3449979 -5.1318913 2.5130816 1.6832025 1.4846351 -3.615439 0.98246956 -6.881769 16.934988 -4.884206 -3.721399 -5.195962 0.5452028 -2.0575378 -1.1451375 3.7094176 1.5915066 1.5111198 -1.8000693 -2.2678125 1.6720078 -9.15042 -10.286384 -6.551945 7.453975 5.668635 -0.08662173 -8.134865 2.9953036 5.2689443 -3.9848087 -4.212503 -6.6987524 -1.0817337 11.745558 -4.2050834 -0.3036747 1.4059715 5.241631 4.442052 4.7388744 1.5616627 -5.214052 0.21652399 10.559207 -14.310547 9.679085 9.43758 -6.0434017 3.3694682 3.0933166 2.3077388 -11.35358 3.1505117 12.666017 6.3131123 2.4492729 -1.6453307 5.4092364 7.287687 -3.980774 -1.504144 -1.9978433 4.482903 9.249514 -8.132882 -0.38991287 0.8726007 -8.496049 0.7968834 5.754049 -2.3883727 -15.938134 2.9498582 -0.9137732 3.6019084 9.658094 -1.1554198 4.008743 -8.933639 -8.525468 0.10368756 -3.778772 -4.2320547 9.68003 -4.424069 12.924127 7.6998796 -3.826004 -5.310496 2.265024 4.149274 7.4003515 -2.3210568 0.2179371 -3.0008903 5.3950386 6.313639 -6.809921 2.0838985 1.3969537 1.1233339 -9.217755 -3.918034 6.5775084 -2.097962 -3.962478 3.4405248 3.026842 2.5156102 3.8853636 -3.7202759 1.6974587 -0.09356341 -3.8770158 0.17778978 4.7240176 -1.9432664 1.3840905 -0.14780076 2.7395048 -3.9151654 3.8982763 5.8882556 3.5183706 -0.13105676 -2.1516933 -1.8210971 2.5715148 3.5773492 0.61571044 2.015821 2.0948718 -3.6273463 4.4916673 4.3038864 -0.54491764 4.3394237 -3.1410182 -2.4436011 7.7177567 -10.989101 -8.341046 -1.0215063 -8.23617 -4.505457 7.027134 -2.3839893 -1.2179476 -4.366545 4.1206937 8.52849 2.9530456 -1.9293685 -0.007301837 1.5469805 -2.772776 3.0248723 -3.3190935 -1.8893938 -0.8442954 -8.28773 -5.814608 0.38583475 3.5530245 -2.9626899 4.475769 0.40458 -6.688651 -0.68258435 3.2783194 7.731695 6.848744 3.0546212 -6.053209 -0.21992978 3.3334618 -7.3725595 -1.3488528 -5.8906665 -3.301821 -7.3031435 -5.087179 4.239219 -8.695669 -0.69974244 -4.619999 1.3376514 2.1921134 5.934024 1.9248581 -7.6634965 -0.242925 7.406313 15.1894245 -5.1200523 4.122306 4.9253387 0.3027613 -1.1159663 -14.706913 -7.145574 -10.091775 11.6147995 9.5871105 -6.2004137 2.3170083 -1.2466586 9.087651 -0.81099325 1.475097 -0.24551117 12.581681 -5.697942 3.4291854 -8.994169 -1.4579511 -4.0436735 0.6956705 9.563936	Podorhizol is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a secondary alcohol. It derives from a gamma-butyrolactone.
28928	0.3062557 -2.0686376 -1.031512 0.63122034 -3.2746153 2.0277808 0.90913343 -0.845807 -1.1910437 1.2789304 1.8304445 0.45968753 1.2093228 2.5072474 0.53310937 -1.4095978 3.9862344 0.02329272 -3.7363691 1.382417 -1.555146 -0.97628754 0.5198064 -1.5175161 -3.2567062 -1.409241 -0.6726767 3.160174 -0.2814387 -1.9945582 -0.35382062 0.6253511 1.5314283 5.0476136 2.2342796 0.98749685 2.23987 0.99637103 0.29802024 0.055029895 0.032642715 0.1165294 0.12845169 -2.575536 -1.2683884 -0.29893458 2.896626 -2.2145405 -0.48753777 0.6095339 2.105835 -0.47241977 2.2097356 0.18778233 1.5812601 4.0833144 -0.03639607 -1.5660433 -0.5009507 -1.4839896 2.411212 -1.9349945 1.810657 4.663476 -0.58782274 -0.41595984 1.7416357 0.87310314 0.6068977 -0.3345211 -1.7216133 2.4112344 -3.4192028 1.082614 0.505002 0.63589907 -1.4380708 0.32698166 1.6841444 0.19844687 0.1286719 1.4245231 0.5457714 3.0815578 0.34778318 -1.5323277 1.8242284 -0.45259094 3.154507 -0.5143746 -1.2001047 -1.6216668 0.99240315 0.7805682 -0.7954638 2.5900526 2.0988345 1.9363517 1.7395563 1.0821989 1.6400695 -0.22302221 1.9946811 -0.019620769 -0.8872268 0.72534764 -0.42011774 1.1887838 0.8895651 4.7404103 -2.6844895 -0.67283165 -3.7197905 -2.9944935 -2.3793344 1.2336059 -0.18681401 0.18067038 -0.42731023 1.2868319 -0.0810726 -1.2735384 1.0884082 0.33756888 -1.1365653 -3.5937989 2.6096957 1.9025053 0.8845212 4.183308 1.7105906 -3.2592678 -2.5270224 0.8523544 0.07537097 -0.23932898 0.26765057 1.3979224 1.7965941 -0.21552882 -2.449863 0.9095533 1.0992131 0.07622194 2.9691362 -4.282825 -2.6838217 2.4428759 -1.9159744 0.12136887 -1.1647564 -2.4769511 -2.2906716 2.7965696 -1.1272094 -0.31311962 -1.6215248 1.4204664 1.208099 -1.0967042 1.2909236 0.5991185 -1.7299352 -0.21588114 -1.244997 0.32469758 3.037432 3.7382584 -1.6087826 -0.19665863 2.269564 2.8272774 -0.063353464 0.8458113 1.5564588 -2.525263 3.2361844 1.4933848 -1.5080807 0.12974113 2.229195 -0.71318984 0.4004857 0.123433515 0.3353268 0.17535114 -3.265981 2.2075403 0.35285893 0.38092887 2.3844638 1.0073246 -0.11226517 -2.3051353 3.4730558 0.37852153 -0.07063317 -1.9854407 1.2560282 1.0865923 0.3326884 0.40266493 0.899808 -0.1170082 -1.9754596 0.1992057 -1.2908341 -1.0442632 1.059033 -0.046159983 0.47730136 2.0898843 0.91369176 1.003557 2.4851866 1.7646941 -1.3243742 2.7399435 0.097249754 2.6998396 1.73274 -2.3538094 0.10462359 -1.2693604 -3.0397382 -0.9408061 0.30547553 -1.076872 1.5293083 0.097731456 2.503029 3.4339838 0.0693859 -0.5763776 1.4015468 1.3128672 -0.73924446 0.8889698 -0.29485938 -0.95320565 1.7028935 0.595922 0.8462833 0.249924 -1.8835056 0.18686463 1.8344761 -0.63068205 -3.3887236 -0.8950524 -0.52598315 2.5550003 3.576236 1.356881 -1.0745434 0.25609264 -0.08471237 -0.14703053 0.5111563 -0.802549 -0.6767937 2.3452349 -2.222268 -0.8283516 -0.02328746 -1.1288929 0.98430604 -0.055147063 1.734998 0.086631425 -0.48084694 -1.3743458 1.8612143 1.1552235 1.6857717 -3.5839612 -1.3504977 3.0827372 -0.6052971 -1.1381302 -2.645038 -0.12304622 -3.8276854 1.5422701 1.3403903 0.8105981 -1.147576 -0.6288006 0.35406733 1.6325164 3.1697178 0.5232271 3.082807 -2.609903 0.35079956 -2.7745836 -0.5925417 4.7273827 0.3322863 -1.2156456	Tert-butyldimethylsilyl chloride is a silyl chloride consisting of a central silicon atom covalently bound to one chloro, one tert-butyl and two methyl groups. tert-Butyldimethylsilyl chloride is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent.
10924480	-0.7202781 -0.6207535 -1.103956 -0.501549 -4.261492 -2.4266834 1.0951154 0.49970815 0.865293 2.1233025 1.0611291 -1.3846778 -0.2378704 0.92268455 0.672043 -0.77861476 5.2938423 -0.5834959 -4.4395857 0.23502266 -1.5436295 -3.0490377 -0.40819088 -2.51055 -2.363665 0.31043383 -0.5278817 5.753118 0.13478278 -1.87978 -1.0469083 0.5896743 1.664706 3.3230433 4.2734537 0.2512945 -1.0721937 0.5965 0.33401358 0.083557546 -1.8205714 0.61408377 2.222744 -3.8608236 -2.2895079 -0.27240056 -0.13045275 0.3271192 -0.5414385 0.5739709 3.0428717 -1.8378483 2.5163054 3.3536134 1.4366598 3.474093 -1.5084752 0.58103883 -0.519349 -1.8206244 1.7644421 -1.1263192 -0.9584581 3.7199774 -2.2296891 0.71092343 2.7688484 0.65697885 2.6945536 -0.32562172 -0.42290464 3.1766527 -5.235654 -0.80231035 -1.4410753 -2.5880787 -1.5340939 2.0883977 2.9293706 1.4993614 -1.0147842 -1.2335436 -1.5042756 2.7831035 1.5210129 -2.4001932 -0.6769349 0.011463523 2.9601882 -0.4662315 1.0156007 -1.8138518 0.41668093 0.83336174 -1.4600418 0.6965367 1.8932618 -0.4133418 -1.0871685 -1.335901 3.705527 -3.1308477 -2.4417639 -1.2570274 0.8153236 2.4129574 -2.0030556 -1.7619786 -1.1267911 4.1377153 -2.033781 1.6199584 -1.1701936 -1.5955782 -0.019637108 -1.732722 -0.65744334 0.9209957 3.0758731 3.534989 1.3580225 -0.7243244 -0.26302454 -0.990898 2.3576412 -5.134079 5.0202703 1.7467208 -2.0996623 3.350314 1.2455014 -2.1858797 -4.776833 2.7800884 4.867607 2.5248973 0.7122745 0.21353768 5.674821 2.5982995 -1.8154166 0.31074622 0.24076404 2.4359293 3.4641576 -5.974734 -3.6673164 3.560049 -2.3700867 -0.6884744 -1.8728007 -2.4553974 -3.2077243 1.3249347 2.4583986 -0.18571563 2.488324 2.1367126 2.6167142 -1.7858557 -3.4761794 0.61916655 -0.17510954 -0.9831983 -3.913002 -1.1267245 6.2454596 3.3869488 -3.891116 -0.66833556 1.2555817 3.4912798 1.8976309 0.16855773 0.31051517 -3.2788274 1.2949829 1.2969296 -0.8052124 0.65554446 0.078563526 0.59493697 -3.0885203 -1.0838116 1.4051245 0.40174896 -4.790355 1.3256528 1.4689904 0.09975372 3.770773 1.8530418 2.1883519 -1.5932997 1.233538 -0.20315507 4.476757 -0.53878987 0.9323912 1.5655718 -0.5055686 1.235814 2.360671 3.6856506 -0.41253555 -0.6644316 1.772272 -0.49638152 1.0375521 1.079145 -2.3409197 2.1339688 -0.4627236 -2.6271634 4.4821196 -0.1815008 -1.2781854 -0.624238 2.9818244 1.9438862 2.1964715 -0.6441429 -3.2302442 1.6098583 -2.530712 -0.23698987 -0.66153944 0.5202104 0.87265956 1.5689571 2.0814557 2.9848795 -0.16766958 -0.6398921 -0.15069795 0.8592656 1.1543734 -0.87711936 -3.138969 -2.2440825 0.11976188 -0.3179086 -2.7670453 1.9392614 -2.2825592 -1.0970715 0.97823054 1.7658573 -3.2108426 -1.1084706 1.4809605 -0.09508426 -0.084793806 0.42028412 0.64151573 2.9096496 3.0253398 -2.9745533 1.6352775 -1.0907227 -2.6305451 -0.7506719 -1.0976435 -0.703633 -1.8741683 -1.2655236 2.0765767 0.60382295 1.9322717 -3.1124284 0.16125748 -1.1896782 2.1327934 5.4290357 3.0031574 0.9387007 -1.2205715 1.8422494 -1.954129 -1.3849983 -4.733984 0.073212065 -2.0273578 -1.293606 -1.0391939 -0.95427835 -3.533355 -1.2155586 2.4238045 2.1900516 4.2244263 -1.058326 4.2067623 -0.35983709 -0.095424294 -4.104369 2.3571777 1.4512005 3.2672286 1.2864552	Cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid is an organobromine compound consisting of cyclopropanecarboxylic acid having a 2,2-dibromovinyl group at the 3-position and two methyl groups at the 2-position. It is an organobromine compound and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
70698249	3.4448018 13.111387 5.0227776 -13.899387 0.7654424 -17.611776 -6.6197186 7.3916073 -5.8422284 8.638763 12.050721 -14.164905 0.05214271 1.3293338 1.9863942 -7.6520452 2.2929778 4.586027 -28.86888 3.447704 -10.430215 -12.983202 -4.892728 -22.236311 -10.985873 11.558683 4.4542413 18.758074 -9.071527 -12.244659 3.069664 -8.045895 -0.89642704 13.306022 21.725967 11.379069 -7.7955894 22.275888 -3.2629404 10.34343 -5.8457975 -13.230504 -2.2161663 -3.3464909 -17.092072 1.7425154 -3.3664005 8.13122 -2.5985568 19.315435 15.180418 5.2387547 14.44446 9.370104 13.975517 -9.971734 0.6572331 3.9591684 0.024468422 -8.623793 0.22822031 -20.735113 3.5211186 22.056318 4.4623733 1.7494879 3.2507823 -1.672199 5.3816032 -8.612572 2.7443404 1.6491345 -13.223202 9.263527 -4.3197074 0.5606309 -11.225916 13.805322 2.7068226 3.2753448 -15.367898 -4.734863 -0.14073436 14.233386 5.6486745 -2.9779344 7.626402 4.2063146 22.52512 -11.053988 3.2530859 6.936701 10.005073 -1.6406597 0.8609231 -1.8760885 5.2832923 2.5986917 6.2885056 8.857617 12.838029 5.4827743 -14.392067 -3.5423648 -7.028562 9.352558 -0.4150064 5.125275 7.041915 14.734458 -12.1649475 7.226996 -13.779277 -5.5419464 7.318963 -6.109888 -9.65016 10.628775 15.204295 20.141169 23.89222 6.702884 -10.296044 0.037203226 10.8694105 -34.376312 19.643982 22.955357 -7.078722 14.908163 17.74666 -7.658021 -12.615178 12.814744 21.832472 -4.846662 7.1064277 1.665877 29.109358 6.6930737 -13.290234 1.4672014 4.3520966 10.787943 26.223375 -30.687592 -11.176568 21.990734 -21.05015 1.8627212 5.929766 -0.0298758 -17.94769 8.8091755 -6.1077065 6.091568 14.703241 21.553257 32.345917 -5.867329 -24.614918 6.6477723 -9.614076 -14.036547 15.328031 1.0761701 21.098373 17.050007 -11.111886 10.816703 7.64183 21.933252 0.48081478 -0.0066835433 -7.0622187 -0.21627839 28.678898 15.522529 -19.955038 -21.506498 -3.4198937 3.642663 -14.694391 2.586556 13.554274 6.002751 -2.4253128 -4.4170136 10.070868 13.045289 6.792734 23.475761 -1.1058327 -1.2810173 1.9823749 7.380871 5.7966166 9.37941 9.444372 3.5239997 -6.0633483 -0.6540177 7.870818 10.011849 5.476381 -11.066739 0.09396622 -1.9771068 3.3244996 2.921142 -4.913329 -0.74289465 5.1201253 -17.053211 -0.6583799 2.507485 -7.9065423 -3.508585 15.862738 -9.43804 -5.5223136 11.039965 -7.8417187 11.823695 -29.740564 1.4490452 -14.245437 1.8337154 -7.573224 14.322503 1.5106719 3.9379394 -6.1162987 -6.887453 2.8949385 -1.4073856 20.510334 -2.0764246 -15.022878 -6.0180025 -3.9729087 -4.7741337 4.987935 -6.495468 9.819829 8.645115 0.6686486 -7.0654035 -8.493671 14.650649 11.870936 1.4245921 -3.4291577 8.269159 6.8040543 -3.4009087 12.250369 -15.832139 -13.711704 -4.5777454 1.2070436 -12.55728 -2.7894397 -6.748168 8.515545 0.8615527 9.13131 -4.664768 16.993387 -6.8338356 -7.2417884 -6.0725975 0.26721254 3.956387 8.66997 25.291807 -5.0502663 -5.7477827 15.109561 -3.0183363 -9.62982 2.2918863 -4.8227296 -0.13715258 20.537193 4.078539 -2.1398633 -3.818983 17.743929 13.054797 14.855433 2.4896965 18.626305 -3.131159 6.262329 -15.903179 5.5521507 0.037713088 9.189651 7.6662188	Asperamide B is a glucosylceramide found in Penicillium commune. It has a role as a Penicillium metabolite. It is a beta-D-glucoside and a beta-D-glucosylceramide.
135563653	-2.7217965 1.9129171 -2.5323138 -2.0575297 -0.60861206 -5.6601005 -6.109299 1.9059682 1.3543199 -0.844798 7.7559 -8.478659 -0.32791066 13.872128 6.79317 -1.1528263 7.6033516 -0.42751732 -13.350011 4.9991903 -3.4079585 -5.5982404 1.9303937 -4.851687 1.711733 -0.5996826 -1.7384467 8.481703 -2.2947223 -2.2754579 -0.5712395 -2.1033628 6.367078 5.3522573 1.5016851 5.1578045 0.18630415 2.0666392 2.1213493 -2.3662014 -0.67765164 0.068548724 -1.6993637 -9.152254 3.175385 -2.1605313 8.217072 -5.052687 3.2458704 6.5154414 5.256942 -1.7749726 3.7091572 5.762286 -0.7535102 3.1041412 -6.3400693 -5.1235886 -3.953258 -1.7863953 -2.526679 -1.5056478 -2.1896262 2.365712 -1.4594352 -1.735388 1.3935317 4.7823977 -1.1865058 4.0043335 3.6280448 -0.6315924 -0.96171033 -0.6520053 -2.9007857 -4.4590154 -5.641742 10.674038 9.573674 8.760967 0.7394401 -4.7571816 -0.13013305 0.79647255 0.84455144 -0.9995696 -1.9008828 -2.5521333 9.609475 -3.825658 -1.849588 -5.013468 0.28758132 -0.011731669 1.4229416 2.3859632 1.0268917 2.490865 -4.266037 0.8453994 0.078048296 -8.244113 -7.7460027 -1.5202334 3.9527597 1.8698007 0.8639683 -5.056646 2.9479373 -2.074446 -4.7293553 -0.970254 -2.482763 -1.272118 6.905208 -4.130997 1.2522166 -1.4445505 2.6500804 6.830626 5.0221167 -0.644034 -4.955305 -2.979593 6.9765406 -6.966812 5.6175904 3.4718146 -5.166057 2.3891609 2.7095404 0.9678884 -8.315845 1.2788475 10.992964 5.3466926 -1.4238087 -2.7904005 3.9297497 9.451225 -3.3543293 -3.642528 -3.5374994 4.7266583 8.652277 -6.3068027 -1.6069264 1.2692759 -5.97983 -1.042363 6.970812 -2.1399162 -14.314313 2.5802543 -2.8480415 2.4991477 6.466476 0.70681375 -1.284825 -7.8831024 -3.2272246 0.82751393 -2.1897454 -4.031495 9.043649 -3.915316 9.688424 5.659805 -2.9243424 -3.988658 -0.9069202 3.0608754 6.432589 -3.0419967 1.7144767 -1.7527976 3.6043875 0.5949924 -3.1818073 2.7599251 4.418646 -1.0650073 -7.666875 -3.812726 3.3903863 -2.633887 -6.8109403 4.27772 0.6277144 2.094749 5.530216 -0.43854088 0.30789125 0.36617562 -6.1992803 -1.337101 2.379193 -4.7836018 -2.0995681 -2.6264148 2.427019 -6.8858547 2.3524969 2.784029 -1.8932438 0.22378317 -1.746617 -2.5881994 4.799324 1.6180952 -3.7477384 6.570878 0.6052209 -0.18899275 3.8699906 0.30756518 -0.44242036 4.506887 -2.2181368 -2.2419696 1.9001129 -8.3355255 -4.8796077 -2.2182627 -4.4618344 -2.7302759 7.918485 -5.446477 2.3464031 -6.424404 5.106009 9.518384 2.7866402 -1.9621887 -2.9285834 -0.1984722 -0.9157144 1.2379392 -0.05008732 -0.99155134 0.9073862 -6.3560195 -4.3332148 0.39041072 1.0653272 -1.0875632 4.7918177 0.69825447 -3.4235702 0.16907637 1.1452703 4.338372 4.38024 -0.7952883 -3.9043224 -1.6920023 3.3341634 -4.382628 2.543856 -7.542546 0.46579325 -4.948715 -4.682827 5.8565655 -7.5545745 0.58222985 -1.6327567 0.24137303 0.54745114 5.255328 4.633779 -4.628342 0.9233807 10.674748 8.918192 -3.1968465 4.59822 6.384105 1.5220075 -2.183507 -10.00918 -6.4080415 -6.229823 6.219069 5.0704403 -4.0465527 3.1271017 0.55992013 6.6780195 0.22277951 0.6051344 2.107124 6.3439727 -3.5242944 2.954002 -2.92818 1.8461957 -0.7270365 1.0580105 3.3028266	Hyalodendriol C is an organic heterotricyclic compound that is 6H-benzo[c]chromen-6-one substituted by a methyl group at position 1, chloro group at position 2, methoxy group at position 3, and by hydroxy groups at positions 7 and 9. It is a metabolite isolated from Hyalodendriella species. It has a role as a fungal metabolite. It is a benzochromenone, an aromatic ether, an organic heterotricyclic compound, an organic hydroxy compound and an organochlorine compound. It derives from a 6H-dibenzo[b,d]pyran-6-one.
12473	-1.8760717 1.7823752 -1.010998 0.04436599 -0.2270505 -3.2720323 -1.5568303 1.3248228 -0.37944776 -0.029537328 -0.10491294 -1.2433897 0.8719999 1.5760739 1.2179891 -0.26881188 0.9739862 0.71628577 -3.3048239 2.7515564 -1.7649401 -1.3277388 0.070622884 -2.667977 -0.12235393 -1.0410959 -0.7645071 1.2587589 -1.489377 -1.9132829 -0.99750876 -0.8079391 1.6531352 1.6736283 0.5389373 2.8805246 1.0543122 1.0263923 0.44129792 1.5494086 -0.7014397 1.6087286 0.25564528 -1.213353 -1.0276715 -0.26179564 2.2622612 -0.21494979 -0.7746813 1.0051739 2.5432696 -0.2850579 0.98532945 1.3779137 -0.41187388 -1.272532 -1.13908 -1.9621338 -1.5941449 0.044608437 -0.44912893 -0.78708583 0.15141807 1.2448826 -1.9089715 1.4650671 -0.7170905 1.1952863 -0.3320626 0.3760953 0.7465031 1.9942958 -1.1782451 -0.96329284 -1.0520734 -0.62754303 -2.2850947 0.82991225 1.4165831 3.0241468 0.8584046 -1.238452 0.62770826 1.1494095 -0.7730032 -0.8826128 0.40802538 -0.036767952 1.0960977 -0.28526625 -0.9739561 -1.2407076 -0.07814577 1.2658061 0.20337243 0.67069244 -0.5614556 -0.9257 -2.8400133 -0.7420895 -1.4792136 -1.1782727 -2.051498 -1.3892035 1.4731724 -0.7119973 0.501793 -1.3969233 -0.50271755 0.82876086 0.54585904 -2.1878607 -1.6486467 -1.2562574 2.28533 -1.721317 2.1526065 1.2070783 0.80698514 2.2228818 0.4652238 -0.39833552 -2.233652 -0.91891253 2.3903613 -1.542121 2.592324 1.6325201 0.40851176 0.7624742 2.311261 0.72806394 -3.4772434 1.2279216 3.1416101 1.4323322 -0.5044275 -2.200133 2.4240952 3.3528204 -0.84094554 -0.48554805 -0.17227305 1.8132317 4.133456 -2.387924 -0.87892264 0.92964715 -1.8633444 1.4134941 2.3207667 -0.82626903 -4.679848 0.048445933 0.47088543 -0.41224444 2.8128881 -0.46747756 1.2474815 -2.7700627 -1.2309496 0.23803216 -1.4552803 -0.45725632 1.6752379 -2.8816495 3.5426946 1.3371289 -1.6909466 -0.7931788 -0.47794315 -0.6152164 2.3504136 -0.6094836 1.3616073 -0.65344334 1.7652292 1.5872695 -1.1276337 -0.26887754 3.2762644 -1.5823221 -2.0438998 -0.04616262 1.9363425 -1.0509554 -2.6596456 1.0026286 -0.5921232 -0.22404721 3.9645438 -0.15002336 0.29339844 -0.48988906 -2.2890365 -0.07183732 2.3758886 -0.5416662 -0.6389898 -1.1413105 -0.32368943 -3.1077118 1.0236781 1.5809873 -0.6518287 1.1124835 1.9587959 -0.7110733 2.5188227 2.381232 -0.30258566 2.7543576 0.56333923 -0.02007296 3.7933824 -0.083027095 -1.6264405 0.30639145 0.48569566 -1.3080633 0.55538625 -1.5497626 -2.639697 -0.5500356 -3.1985545 0.019836076 0.64831614 0.010981992 0.70643383 -1.3935382 0.18543239 3.155952 0.08518246 -0.60193425 -0.6777568 -0.5446885 -0.40597665 0.05838085 -0.16394535 -0.19425225 0.63453513 -2.1266518 -1.9794286 0.47711897 -0.19562232 -2.5167406 1.4573944 0.51489115 -1.7003902 0.7166658 2.1650114 1.6469826 0.42999858 -0.35659334 -1.8194242 0.38337606 2.0593169 -3.0552688 1.1019135 -1.5283678 -1.1004785 -1.1685712 -2.4637115 0.51929015 -3.2345583 -0.6171691 0.30196258 0.36712778 0.66450524 0.5950658 0.8807865 0.112153575 1.0180906 4.1452384 3.0749428 -1.4509339 1.4241285 1.3197745 -1.0881541 -1.0482539 -1.9324354 -1.7452428 -1.1667426 1.8225224 1.131459 -1.9764512 1.2340919 -0.15528545 1.3442775 -0.9078646 1.8275331 -0.30330822 2.154191 -1.2850976 0.2112327 -1.3035841 0.18120323 -0.58950317 1.5880651 1.6778556	Pyrrole-2-carboxylic acid is a pyrrolecarboxylic acid that is 1H-pyrrole carrying a carboxy substituent at position 2. It has a role as a plant metabolite. It is a conjugate acid of a pyrrole-2-carboxylate.
57328746	-0.5067378 2.8115485 -1.5664155 -2.5092149 0.095318094 -4.2068634 -0.9355232 2.247113 -1.5974694 1.0013299 2.235087 -3.930898 0.43105528 -2.7167554 -1.7574232 -2.2775884 -0.72298354 -0.9376257 -6.0024953 2.580122 -2.6426802 -2.8095002 -1.1585618 -3.160023 -0.97035724 1.0281531 0.7990594 1.0699143 -1.8079433 -3.7221775 -0.07916188 -1.2879875 1.0540183 3.6841516 1.7754608 2.055942 -1.8624227 2.6815016 1.7254666 3.136151 -2.2897975 1.0828289 -2.1306598 -1.275114 -3.8982084 0.39641017 -0.8281368 1.0352191 -2.1795378 2.590501 2.2465067 1.0269842 0.23615517 1.6262133 1.9230502 0.5061343 0.5525832 -0.010945108 -1.2049915 -2.3307838 0.0700489 -1.9381992 3.2141292 2.531816 -3.2399282 2.718453 2.7632952 1.7928555 -0.53795224 1.83793 1.682188 2.7091231 -4.0109615 -0.2934999 -2.3213677 -0.41131437 -2.2381606 0.33384377 0.6741181 4.375563 -3.3449566 -2.562356 -1.8546835 2.9252653 2.2194462 -2.4153674 -0.9033543 2.7387433 2.3103893 0.19409682 -1.6376576 0.18417293 -1.0555553 2.745296 -1.3317022 0.56638765 0.9448799 -1.8071506 -1.3927343 0.34323815 3.0845413 0.62408197 -1.7447493 -1.6040503 -0.19826385 -2.1140246 0.017316774 -0.35557634 -1.0658499 0.86552584 -0.82243574 -1.7322388 -3.128758 0.4243063 1.4258827 -0.7015889 1.6791546 1.7079678 1.3011022 2.3825738 0.5468815 -0.6401912 -3.219999 -0.91805077 0.6041958 -2.5014114 4.728733 3.7649505 -0.6011712 0.3774814 3.7599678 0.24796009 -2.2985766 3.457155 3.42095 -0.364927 -1.6090958 0.25659078 6.1043406 0.58737636 -0.103040844 -1.3216827 0.28459388 1.9647316 5.2526197 -4.2971787 -2.0334044 4.100789 -2.845544 0.42235252 1.8904618 0.035290033 -2.031697 0.49461105 0.07106378 1.5225602 4.251592 2.2460754 2.7721374 -1.5677934 -4.0186253 -0.85600257 -1.1988466 -2.1755872 1.8054806 -3.3892705 6.316696 2.410531 -2.1903398 -0.41151178 -0.72602975 1.6355119 2.3726487 -0.49651366 0.3025339 -1.0579554 5.877966 2.6314085 -2.7673461 -4.5587983 1.7652344 -1.6887143 -3.3424468 0.110647544 2.8752356 2.051912 -1.5386373 -0.76072663 2.3387682 1.2526453 4.0762405 2.7557254 1.6193485 -1.6876824 -2.0768666 1.13061 1.5880582 1.3024914 1.2470497 -1.519299 -4.040938 -1.4565048 0.5131087 1.9116004 -0.18716367 -0.8746619 1.8284736 1.0260205 1.7420523 1.8895364 0.54218215 0.7399234 -0.07249528 -0.4155891 1.9379574 1.2719141 -2.4815643 -0.012314592 3.1599584 0.39438403 -0.42982736 1.0571911 -2.5217977 2.3218505 -5.13599 0.64835113 -2.3030908 -0.12200153 -3.215592 2.439024 -0.35590804 2.8339908 -3.3842716 -1.4751118 0.73885703 1.6522318 2.6500032 -0.9606885 -0.84962976 -1.2864734 1.5176451 0.81117964 0.07615042 -0.37886038 0.13635196 -2.462835 -0.14663693 -0.90863645 -0.85038704 1.3340116 3.0247717 1.0449238 -1.0542159 1.9362137 -1.3220487 1.5563172 2.7507195 -3.9623852 1.2917787 0.10459323 0.25986218 -3.169019 0.15959209 -0.7281619 1.8855722 -0.2692068 2.2474499 2.3742344 2.728058 -1.7687385 -1.9537076 0.6471576 2.255345 1.5137037 2.8324318 0.24843907 -0.4447773 -0.7308835 -0.13087803 -0.24086052 -2.109367 -1.9360652 0.33993655 -0.030920766 3.3996058 -1.6247941 1.0177827 0.64137775 1.5071393 -1.4604353 5.081972 -2.5443532 2.327023 -2.0039408 0.15591083 -3.1393104 0.45681995 0.72698355 2.405144 2.2872198	O-ureido-L-serine is a serine derivative that is L-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-serine. It is a tautomer of an O-ureido-L-serine zwitterion.
87206149	1.20891 2.6210296 0.105072126 -3.419217 -0.3395837 -3.454378 -1.5813699 2.9224362 -3.8391411 3.0493677 2.9534974 -4.810588 2.25348 -1.2152035 -0.19975626 -2.7070594 0.69886446 2.325979 -6.318483 0.04955709 -2.1716044 -3.1602566 0.17162962 -8.155194 -1.6422604 2.4958591 0.80661285 5.6612706 -3.5766325 -4.0935616 -0.6473019 -1.8795662 0.56387454 3.9994345 4.1947904 4.4058642 -2.2259116 6.7078223 -0.056339443 4.7176194 -1.6405528 -3.396775 0.26158565 -1.5154076 -5.32015 1.075319 -0.8187819 1.1720016 -0.7992176 3.042538 4.4107447 1.7683921 3.037613 4.2371006 2.4178686 -2.527098 0.20305775 -0.7843987 0.64634585 -2.4499378 0.14666 -6.088006 0.2975998 7.1200714 1.2032837 1.7177005 0.4482202 -0.903674 2.4355567 -0.63425875 1.8799133 0.29439947 -3.9500775 1.890099 -1.6867603 -0.44777873 -1.6618167 2.8946505 1.0458708 0.49404114 -3.7634718 -1.4505887 -0.2571893 4.2703714 1.5791589 -1.3251367 -0.2669015 1.1976391 5.3415546 -2.3755004 1.2491671 2.752602 3.7641861 0.5734645 0.31540135 -0.37049222 1.1429895 -1.3087047 1.5314994 2.6461492 3.0434146 1.1442206 -3.9086869 -1.336698 -3.9181685 2.7347896 -0.41567308 1.1633594 1.5876784 4.534741 -1.5996096 2.3399901 -5.0415187 -1.9432421 -0.08486984 -1.2209315 -0.62853867 3.403919 3.4447057 5.926332 5.385951 1.3416871 -1.414216 -0.5849743 1.3881913 -7.0864906 4.5075393 6.0826035 -0.70380116 3.3031666 5.375288 -2.7055705 -4.0440197 2.7218642 5.0179114 -0.5066661 1.357535 1.4530386 9.213692 0.9247778 -3.8090284 0.8984267 -0.4924063 3.0679915 6.2723165 -9.886327 -3.5751758 4.7931914 -4.3005853 1.5027794 0.14751661 -0.9059828 -4.9729133 2.4631467 -0.6763393 1.6931329 4.6867623 5.6191044 8.095657 -0.83532536 -6.9034405 1.800391 -2.1549098 -3.9396875 2.9855826 -0.72712624 4.999819 5.974875 -3.161757 2.9810078 2.0754805 5.2166634 0.35852724 1.0609547 -1.6564199 -0.16669658 8.134189 3.897769 -5.880334 -6.1468835 1.6132519 -0.5535145 -4.5361323 0.4154718 4.5402007 2.4421859 -2.931075 -0.20351917 2.531713 3.6005409 1.8342972 7.046645 0.19239913 -1.007585 -0.4049817 1.5192819 2.882587 2.8193643 2.9739723 0.7646979 -3.8118076 -0.09598662 1.5112036 2.651257 -0.5164583 -3.5916023 2.0275006 -1.0126297 1.3344975 1.0145507 -2.1570475 0.962692 2.8167515 -5.1238794 3.1766675 -1.265625 -3.580948 -2.2404063 5.800059 -1.9148761 -1.8710412 4.402157 -3.9654617 3.6773794 -9.87997 1.8139272 -3.1747398 1.422303 -2.842924 3.215986 0.4849288 1.8588421 -2.9722016 -2.3094614 0.5644454 0.28960162 4.7546844 -0.77444756 -3.74532 -1.0676997 -1.0660791 -0.70880103 0.8561808 -0.668177 0.87807757 0.4197766 0.8715686 -1.2730663 -3.3509111 3.4297159 4.1370077 -0.31486708 -1.2738173 1.6485863 0.7649865 -2.0073519 3.8703868 -3.8270385 -2.73763 -2.663559 0.1699981 -4.7313385 -1.6493095 -2.7123377 1.3151335 0.86017 2.5188816 -2.522171 3.887265 -1.7490288 -2.9859908 -1.3726315 1.4805926 2.5527558 0.047581702 4.8313727 -2.6205037 -1.5394493 2.8657904 -2.0942297 -4.2964544 1.2125771 -0.75534403 -1.5584714 3.763203 1.2506386 1.1481557 -0.55045414 3.6778033 3.5960991 5.8191166 0.28736767 3.2205536 -0.19480854 1.021701 -4.0068607 2.604833 0.2115354 3.5673277 3.2263744	2-hydroxydodec-2-enoic acid is a hydroxy monounsaturated fatty acid that is dodec-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. A minor tautomer of 2-oxododecanoic acid. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a 2-hydroxydodec-2-enoate. It is a tautomer of a 2-oxododecanoic acid.
177447	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Sulfur-36 atom is the stable isotope of sulfur with relative atomic mass 35.9670809. The least abundant (0.02 atom percent) isotope of naturally occurring sulfur.
36400	-3.7074628 2.6867461 -2.172255 -2.3997278 1.7647879 -5.203264 -10.685119 -0.2156962 -1.7070823 -2.5398507 5.8504896 -5.284135 -0.48178148 6.294683 2.6444888 2.7791433 1.8668323 -0.042337798 -11.236427 4.785509 -5.418159 -3.0818794 2.5838819 -4.746407 1.2935363 1.214002 -3.6109848 5.528707 -0.8169713 -3.3276846 -3.2261188 -2.590334 6.6895924 5.911464 -1.6781689 6.491681 2.004587 0.6610115 1.979969 -2.6393054 -4.0133862 -2.1434383 1.5762308 -6.7071753 -0.058943808 -3.3545876 7.5974984 -8.212686 0.15113293 4.0546007 4.0730352 0.24002644 6.6051826 2.2818918 0.84414214 4.312629 -6.2525096 -2.5646324 -5.4580317 0.24267884 -1.9360236 1.1352359 -0.42567334 3.5789871 0.41902617 0.644045 1.2888254 2.9459722 -2.4485097 3.8495326 4.1821065 5.26434 1.6893721 -1.7105415 -2.8591483 -0.76698273 0.09049778 6.0453115 8.32618 7.442227 4.037147 -2.9242082 0.5086401 -2.0742738 -0.584407 -0.31520045 -0.84087545 1.1840954 9.550896 -1.1791577 -1.9434931 -7.8306108 0.13824256 1.327452 1.9075875 2.7619524 -3.5447388 2.3939304 -7.307501 1.6543536 0.73686576 -3.6060734 -5.5446215 -2.1348066 1.7537806 0.7696759 -0.541831 -2.2940693 1.2078782 2.765073 -2.24627 -6.088405 -1.7942243 -3.7244396 3.4359946 -2.8262725 2.209544 1.5822036 -1.3574722 4.090019 2.871501 -6.823809 -3.0233817 -2.0072637 4.831251 -2.6197631 3.4945574 2.9355752 -0.7941455 -0.71921045 3.00028 -2.7099736 -7.8274374 3.084076 8.106158 5.1849585 -1.5666463 -2.3894644 2.31578 3.5308788 -0.44849566 -0.2672986 -0.37728488 -0.7317234 5.8174453 -9.397051 -4.090902 1.7265143 -5.352378 -0.025336817 6.8487873 -3.3698692 -7.338231 0.13042961 1.2365236 1.3556687 5.952822 -1.7662855 -3.4126053 -4.9221 0.7692877 -1.7481889 -5.035677 -1.2906674 4.6861053 -4.5553617 10.355609 3.1050446 -1.7023764 -1.2726327 -2.7238975 -1.3927832 6.7573295 -4.5207515 4.9650555 -5.1489496 2.670234 -3.5109463 -3.6351194 0.8687005 4.516884 2.1049597 -4.690689 -3.6103218 5.5671034 0.9965709 -8.038078 4.344266 -2.4035656 -0.052400917 9.564791 -0.44453996 -0.65111715 -1.06646 -4.984877 -2.5416105 2.4216273 -4.2061577 -2.5072012 -4.0049543 5.000473 -7.8455515 3.5767922 -0.7115559 -0.17251956 1.4067242 -3.1378632 -1.9871325 3.5016215 0.21498412 -4.784041 8.658643 3.2884614 0.8187646 6.7552204 -0.032410294 -2.8078926 1.1795834 -3.0314813 -0.9262782 5.077786 -9.815523 -5.6571937 -2.9918065 -2.8677619 0.7202869 5.41138 -9.883434 3.2590508 -5.165144 3.7190034 8.448908 5.5509377 -1.68994 -2.7785375 0.5372891 0.64274293 1.4980618 -0.460341 3.3842895 0.08200018 -6.542751 -2.1506484 5.246249 -4.0893145 -2.2425096 6.896117 0.805006 -5.318905 -0.5053881 0.91410846 4.4595475 4.9572268 -2.5750847 -4.9329567 -2.5555108 4.1622076 0.92097896 2.076863 -6.7879906 -0.37800962 0.6453085 -4.675448 5.9978905 -8.81215 -2.2164617 -1.7589024 -0.09387267 -0.34504744 4.3994894 2.395039 -4.9048223 0.44364932 8.757843 10.293654 -6.100707 2.9104106 7.76538 -2.6058593 -0.7746458 -7.9118414 -6.658999 -2.9161873 5.867509 0.9541624 1.2494022 3.6024413 -2.2104115 2.6363578 -1.6211112 -0.4531952 4.6099663 1.652969 -5.3884506 5.8824363 0.8053479 1.3412209 3.6345804 -0.99656606 1.8430133	3,3',5,5'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which both phenyl groups are substituted by chlorines at positions 3 and 5. It is a tetrachlorobiphenyl and a dichlorobenzene.
137349618	4.7163377 12.708646 6.416308 -16.737514 4.9044743 -17.325047 -6.6712494 13.034371 -7.930346 9.253539 12.77416 -19.639584 -1.1129507 -2.8550303 -1.9955263 -8.836461 -1.085885 6.7335854 -29.09729 3.485856 -16.16223 -14.459193 -4.946132 -30.916382 -9.98597 17.488337 2.7829158 18.819202 -12.322839 -14.359068 3.8931549 -11.335144 -1.7542814 15.802876 21.518013 12.554243 -13.556821 34.939682 -6.185396 15.530485 -10.379883 -20.145727 -1.8682876 -3.419733 -20.645754 -1.9546806 -6.58826 9.868235 -2.5938325 23.834179 18.016178 6.552378 16.866537 12.176537 17.080444 -13.518328 3.307315 3.325405 -0.031107202 -6.75558 -3.1513567 -26.295803 4.266714 30.618359 11.54391 0.606919 0.33383793 -3.11621 6.0367036 -7.007562 -0.5395607 -1.6123374 -12.790554 15.55583 -5.4570284 -0.962415 -9.687158 16.997763 1.9176462 5.1983113 -19.990372 -7.4380445 0.31791323 16.007181 7.634267 -2.8183463 11.78935 8.678611 30.211874 -13.283151 4.4156017 13.5526495 11.24694 -0.8267138 2.7187445 -3.6481552 5.7131925 0.018798834 10.3928 16.658707 16.455402 10.664433 -16.18681 -2.6366656 -14.193091 11.498166 2.6560152 5.498822 8.11917 20.849201 -12.646069 12.827206 -16.021702 -4.4141245 8.653381 -7.2622404 -7.66081 9.612756 17.742544 23.593702 27.808668 11.387192 -21.63575 -2.8665295 10.931833 -38.226715 19.927109 25.259874 -2.569195 14.800313 23.200686 -13.439526 -13.383068 15.871668 22.805342 -4.7948093 10.776812 4.2163644 34.666473 1.9618701 -18.820354 2.1975045 3.554612 12.838165 33.21784 -35.08774 -13.472884 29.76336 -23.273554 4.860437 10.729168 1.5543807 -17.764881 9.590092 -10.46669 10.489829 19.154 28.044039 39.73309 -3.194218 -27.445667 4.8441067 -16.011118 -16.768997 18.998077 3.9456298 24.380106 21.074043 -11.971307 16.798132 11.308363 23.284966 -1.2905793 -2.992693 -7.2920585 -1.7923825 35.940502 16.589594 -28.904346 -30.48725 -1.7159103 4.0495276 -13.916351 4.6071615 18.268604 8.028099 -3.2317207 -3.1598432 13.6040535 18.969921 9.138548 28.79583 -6.627734 0.33721435 -0.54176974 6.934958 2.0481293 15.502718 13.014712 3.8130453 -14.432794 -2.4347177 10.838984 13.128496 5.927228 -18.885305 -0.95122194 0.269024 -1.0921012 4.257389 -6.9685936 -3.6293497 7.5195994 -21.089252 -2.4065664 2.9179764 -16.510164 -4.0857086 21.421606 -11.222481 -8.077033 13.3522005 -9.90308 14.267208 -40.975204 1.349674 -15.334169 1.6420884 -13.531299 19.091583 -1.4330044 4.0146503 -9.975966 -10.013142 2.2353928 -0.15445751 28.480461 2.0225186 -15.587431 -0.25164333 -2.0566053 -8.351058 9.502402 -8.472139 13.444581 9.564258 5.255089 -10.478861 -9.01337 16.326689 13.019022 0.2061575 -3.4789555 7.6481705 6.551038 -4.2792172 13.159743 -23.682505 -17.940706 -7.0147486 1.2212176 -14.615259 -0.8473203 -11.838195 12.158006 -2.9494748 5.312843 -11.54244 21.12991 -8.20807 -11.753049 -7.9306574 1.4784092 4.541006 9.607927 29.2288 -9.35797 -10.689383 19.461931 -6.202453 -11.563638 -4.88742 -7.0496974 -3.9966793 24.705114 4.3113074 -0.7378453 -2.6995518 19.620878 13.821288 19.57195 3.2600946 22.740755 -0.9465203 9.764477 -21.53856 9.575774 -1.9924748 12.5202465 13.697605	1-O-(4-O-allyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-allyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
229455	5.212156 8.624074 -2.9236176 -3.0807033 -2.679983 -7.9510355 -10.073135 0.9077125 -0.78859216 8.079873 7.1570764 -5.9456043 -0.13253829 12.759163 2.839443 -0.6360966 10.620699 0.18742849 -9.26683 7.7298555 -8.12503 -6.256781 -8.613399 -4.193866 -7.4675555 1.1618233 -0.39296818 16.276667 -0.90432656 -5.486035 -0.4992578 0.62100816 0.102047294 4.9249845 8.732502 0.36510172 1.2294947 5.284007 -2.894766 0.9345798 -7.5279474 3.2483566 11.565017 -1.6039681 -2.4207675 -5.7441473 6.1280513 -3.8366175 -4.1421914 5.318841 8.199422 -3.2517288 4.312746 0.24018228 0.85685396 4.336595 -0.82798177 1.893391 -4.571448 1.6953102 3.6900442 -5.234378 -4.663395 8.087102 -1.9459255 0.68212056 0.8030673 2.8941054 4.0111136 -1.9590454 -4.3249397 4.4062576 -3.58091 0.5671883 4.072461 -5.9841027 -4.833518 12.16162 5.588776 7.3776255 -2.2786481 -4.101568 0.43509156 6.5034738 0.79122615 -7.607318 5.1091075 -4.560702 15.193223 -6.4884152 3.8603647 -4.335858 -2.285025 2.5770662 -3.8103101 3.7606812 -1.2573961 -0.8757765 -6.1743536 -2.177633 -0.6249615 -9.603969 -10.899007 -1.7736796 6.6918073 3.9943922 -4.57326 -11.309503 -4.7922025 8.37483 -7.4610186 -0.6161915 2.3330638 -0.62578225 8.218819 -6.360859 1.4522634 0.122310534 5.413972 7.79273 2.6049273 1.7086252 -5.563442 -4.062712 10.685289 -13.090108 10.351497 6.571567 -2.2866652 8.105356 7.1544933 1.7836899 -10.657099 2.5302114 10.384225 4.895672 4.5916147 1.4667132 6.700941 8.468212 -5.650752 1.4584776 0.19754857 5.975272 3.9351113 -5.7840443 -4.621461 5.2145286 -6.6795683 2.0003326 1.7149673 -4.289448 -9.424878 1.7121965 2.5961378 -1.2289885 6.4649944 3.7079175 6.6759734 -6.2916827 -8.507854 2.2364388 -7.9165244 -4.8578176 -7.148992 -4.1960278 11.3904705 2.6991327 -5.260153 -2.5935404 -1.3226372 1.3833442 4.071968 1.5467368 -0.9611236 -4.9183674 1.2057785 5.920971 -5.5636272 2.6688356 4.159667 5.6575427 -9.911483 -1.7319374 6.7262535 0.018245056 -4.5622864 1.4046504 0.6017781 2.8466442 10.084815 4.662618 4.9675417 -6.4912004 -1.1428865 0.4770319 7.2016377 1.4043586 1.4145749 3.175418 1.8501318 -5.05468 5.2083573 6.569578 5.4301805 6.4149184 3.3964226 -0.53898305 3.2259848 7.733527 -0.7296458 1.9171759 -1.7187817 -4.721272 4.1204123 2.8141541 -2.237677 -4.870654 -1.234044 -0.08066538 6.2382746 -8.337395 -6.4992504 -0.14491986 -2.0399988 -4.3536224 1.1764959 -0.76029795 -0.49625444 1.4564835 -0.271464 1.4542676 6.5337763 -2.8100333 1.2013671 4.3690596 2.6647286 1.2794898 0.8496274 -5.3695107 -6.007151 -5.1010427 -5.4883175 2.4704745 -5.751787 -3.9585476 2.5247176 4.0016756 -4.1128225 -3.0727081 3.5467558 3.6231246 0.15034106 0.9917929 -2.7161758 6.343698 6.870779 -5.094321 1.270589 -2.0727584 -5.9618587 0.12251081 -6.2852163 0.25897664 -8.520152 -5.759684 -1.1055148 -2.0205803 4.8145976 2.2534456 -1.8025122 -1.6487503 -2.1498802 9.82057 11.03715 -3.7737408 -1.4325428 -1.0205237 -2.233854 -7.282821 -11.903106 -8.537777 -2.5360034 4.091212 1.7301438 -7.552287 -6.4324374 -3.6288884 9.161452 2.6163287 1.7267581 -0.5790755 12.154115 0.20629434 -0.12060028 -9.416376 3.7960577 -3.7172358 0.009034039 7.790486	Nandrolone phenpropionate is a 3-phenylpropionate ester. It has a role as an anabolic agent and an androgen. It derives from a nandrolone.
72193864	2.9655163 6.201354 -5.062685 -2.9729068 -0.16667469 -3.049466 -8.276277 4.7834024 -1.1974611 2.1652179 5.2470727 -8.772892 -2.19331 9.006491 0.19759196 -1.4016631 8.79984 -0.24553898 -9.875718 6.3000565 -6.275074 -3.8508205 -4.7247124 -4.947736 -1.8337312 -0.55977374 1.6241221 8.081978 -0.9677505 -5.2546806 1.8046396 0.846238 2.9744866 7.2214737 5.055295 2.0587673 2.9500062 3.059403 -0.0128497295 -0.96395105 -4.6515536 2.2790136 3.6411645 -3.9445667 -2.3791287 0.78324735 5.2024217 -3.6890411 -1.196352 3.230843 6.462872 0.1564071 1.7297163 3.9798255 -2.5094297 1.3899312 0.0269472 -3.3031654 -4.56373 -3.610217 4.130735 -3.1211982 0.2562911 3.384962 -2.5186312 2.378516 1.6032064 4.2185664 0.7772273 2.7667422 0.7146081 -0.2773213 -3.425234 -1.8504629 -1.9613158 -3.1356668 -1.6190363 9.140269 9.728112 7.430601 -2.1813567 -5.4205604 -1.5132114 6.074825 2.3381393 -4.5307574 0.35099763 -0.90115905 12.359115 -5.845385 -2.5219812 -4.3751645 -0.93416214 1.9758875 -1.536074 4.937008 1.4984076 -3.3585427 -4.9239173 2.556729 0.050780654 -6.8016095 -8.327789 -0.15018351 3.4244227 1.6848594 -0.2803988 -2.5906594 -2.867553 4.572773 -4.5546036 0.75569004 0.21932986 -0.2364625 6.858351 -5.8407164 1.1518171 2.285546 5.015304 8.817419 4.0457573 -2.7174017 -6.6769967 -1.751396 5.5741916 -4.9504256 10.971898 4.7849884 -1.7163643 5.3317366 7.06318 2.1496704 -12.248691 7.8839006 12.265635 2.6221528 1.9310682 -1.7120905 5.7053337 9.683457 -0.62540203 -1.7855101 -1.1019627 4.944254 6.7125435 -6.9204726 -5.81195 8.341432 -4.7303004 1.8971385 3.3453207 -1.2067194 -9.340012 2.179865 -1.9615262 -1.8061484 7.9770837 3.222717 3.2912257 -6.160045 -4.939014 -2.8607366 -9.328348 -3.7198045 1.8759326 -8.846528 11.651699 3.9050472 -3.128606 -3.31449 -2.0047424 -1.8042463 9.644095 -2.4657073 1.7442169 -1.0354989 1.9330106 2.8468618 -2.5154042 1.9585726 6.006616 -0.6023799 -3.6167998 -0.9915944 6.7051682 -0.7865267 -2.121987 2.0464735 0.24307935 2.3487315 7.69352 1.3044118 2.1965609 -2.0528471 -5.3603077 -0.48436472 0.007578502 -2.830242 -0.5604433 1.0278475 2.9029827 -4.299088 0.6957018 4.3036966 -0.55448115 4.498355 1.8930584 -3.0416017 4.323034 5.6052885 -1.8958135 5.2416577 0.9441254 4.2380056 6.8874946 1.2313526 -1.5999417 -1.4258972 -4.317244 -1.3494928 3.2689948 -6.3994346 -8.071583 -2.1650589 -5.2861924 -1.8821918 2.3449855 -4.3027854 1.0734298 -2.3980925 -1.636859 5.6674876 1.0278908 -1.618652 -0.9999945 3.899713 0.8177613 1.9297991 2.3096359 -2.1947777 -0.7432932 -7.104596 -6.377858 3.3443348 -1.7475549 -1.9723246 6.743352 2.93362 -4.7485776 0.7722313 5.341422 4.513877 6.621291 0.22902125 -5.858108 2.1569417 5.063076 -7.837533 3.0688808 -7.460527 -3.0058455 -1.963735 -5.0084157 4.14569 -6.3321767 -1.648341 0.56355184 -0.3838759 3.6587594 4.618353 4.526431 -0.48901355 1.8215821 7.2570014 10.548158 -4.4386396 0.23325042 -1.0595171 -1.6137345 -3.0660915 -7.074971 -4.6307983 -3.0063174 3.7065628 3.1235914 -5.8482738 -0.4386246 -3.099577 2.8018126 0.16331199 3.4844549 -1.5199224 8.603881 -2.9283407 1.2352273 -9.219076 2.0126092 1.5633126 -0.7265177 5.5650797	AS1842856 is a quinolone that is 4-quinolone substituted at positions 1, 3, 5, 6 and 7 by ethyl, carboxy, amino, fluorine, and cyclohexylamino groups, respectively. It can directly bind to and block the transcription activity of the active forkhead box protein O1 (Foxo1), but not the Ser256-phosphorylated form. It induces cell death and growth arrest in Burkitt lymphoma cell lines at low concentrations. It has a role as a hypoglycemic agent, an anti-obesity agent, an autophagy inhibitor, an antineoplastic agent, an apoptosis inducer and a forkhead box protein O1 inhibitor. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a primary amino compound, a secondary amino compound and a tertiary amino compound.
70697744	1.9489878 2.7958145 -2.694347 -3.09261 -2.929213 -3.2751827 -4.9180007 1.4217377 -0.21080297 5.4606624 2.279715 -3.4256423 0.5789892 6.978726 1.957378 -1.6891971 3.1232805 -1.2005014 -7.6517878 0.96895623 -1.7488763 -5.4016786 -5.730553 -3.9799416 -3.9290645 1.1471077 1.8025843 9.922217 -0.5441899 -3.386473 1.0551052 -1.0553384 -0.63982964 3.4941921 7.4658113 1.1949017 -0.3723997 3.2503808 -2.363957 -2.4361522 1.100324 0.20635697 3.3555624 -2.5959744 -2.7699702 -3.4055727 0.543879 -0.14718956 0.73372406 5.2045884 4.677422 -3.421942 5.2600956 2.1761127 3.409963 -0.48175883 -1.423887 -0.40767887 -0.63319594 -2.5584364 3.0825908 -4.3428926 -0.91680986 8.001296 -2.0531738 -0.10756636 2.4376066 2.011585 2.607837 -3.0691545 0.7124417 2.6915233 -5.425746 -0.18237822 0.20240691 -0.36748156 -5.1423674 5.261834 3.1529694 1.0844221 -3.3774214 0.56130075 1.6893044 4.269366 1.3139217 -2.6999304 2.9179223 -3.416651 6.705682 -3.074507 -0.48006406 0.8954483 2.9151447 -0.3897531 -2.5967886 1.384535 1.4601052 1.6078664 0.08940111 -1.9961736 1.750782 -3.348711 -4.9422135 -1.3957146 2.572625 3.2815812 -1.5590345 -2.2924771 0.6725493 2.2598333 -3.017158 -0.1060537 -3.9430172 -1.4619695 2.4082499 -3.7666404 -1.7823985 1.8143344 5.101624 5.8547173 4.302142 1.5271311 0.8499304 0.8761307 3.1305094 -10.589404 7.430822 4.243872 -3.406587 4.517528 4.48335 0.65951586 -6.227441 3.7210565 6.6577234 -0.205886 1.214617 3.3952017 7.5216827 6.354181 -2.9065223 -1.0957111 -0.82094103 3.9255118 4.17251 -7.695207 -1.6777526 3.1225986 -7.3717117 0.09780815 -2.204971 -1.6231806 -8.320863 2.9583387 2.8822267 -2.1949582 3.3980846 5.4191284 5.4549565 -3.7597916 -6.886976 1.5851146 -1.5938919 -5.3562627 -0.92057866 0.1117023 3.4998145 4.9938374 -5.4084454 -0.30411172 0.4838177 5.2817693 0.39023912 2.0056093 -2.7794776 -2.4787817 4.7234173 6.7857447 -1.8650553 -0.67180955 0.13328633 2.5655103 -4.562482 -1.1506734 2.8470097 0.58986014 -3.3677773 -0.31810498 2.6272578 2.6210136 2.2179854 4.078002 0.11115715 -1.5606822 0.9499919 0.8561937 3.3165033 0.8486088 2.621659 3.6631687 0.690542 -0.11412471 1.4939164 4.6051493 1.1944903 -0.76642114 1.869632 -4.0083337 1.8552343 0.8997868 -0.40480256 0.2628913 -1.6027228 -4.994264 -0.12069568 1.7654837 1.4116142 -0.30978057 1.1894231 -2.8825755 0.27828562 -1.1472832 -2.764977 2.177867 -5.4711785 -1.4442658 -3.447287 0.47839326 -0.7362504 2.4653442 3.1890664 1.9095546 1.6823311 -2.1382508 2.6766012 0.11865399 2.8272095 -0.8555043 -3.103641 -5.5713034 -1.9335703 0.122970685 -1.9764688 -0.35945055 -0.7088947 0.5848557 -0.44963482 -0.29878053 -3.671441 -1.6598577 3.0371451 2.102344 -0.4887886 1.8716527 2.0986845 1.1045233 3.4132204 -3.8818784 -2.3031898 0.17184708 -2.546728 -1.7190251 -2.8885698 0.06670532 -2.4643855 2.0884259 1.8800884 -0.08157295 2.0732455 0.38584074 -2.2446485 -2.7384999 -0.12889591 1.7191567 3.9069638 0.44585317 1.7341597 1.618536 1.3409973 -1.1646754 -6.690804 1.9168322 -1.8924917 1.7762244 3.376542 -3.8159823 -4.9510875 -1.105776 5.8181605 3.3619404 1.5716497 0.6521088 7.6568384 -0.9285476 -1.9175377 -8.266499 2.15315 -0.2775657 -0.4213246 3.4273324	1S,4R,6R-1,4-endoperoxy-bisabola-2,10-diene is a sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1S,4R,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an organic peroxide and a sesquiterpenoid. It derives from a hydride of a bisabolane.
445675	-0.9614052 13.114555 1.6121898 1.1877763 2.5668104 -23.332151 2.4866838 6.31052 13.960967 4.127106 3.6251516 -8.409593 -7.033827 11.979746 3.363526 -3.340463 6.2653694 -4.602149 -26.944548 14.359302 -9.785675 -15.622063 -14.340003 -5.9698124 -10.381709 0.41859868 0.7348767 9.169765 -1.3332337 -9.2523 0.41970378 -0.86377174 5.1032906 9.738844 18.011702 2.8064926 0.26985508 9.805807 0.9180878 -2.663689 -9.245528 7.3742895 -2.4980428 -3.6590798 -9.400237 0.5050717 2.8937259 5.003989 -0.2974621 13.749124 13.54146 -3.8324184 8.67678 5.4837184 14.642969 -4.159314 -4.1260366 2.5102575 -7.75441 -4.7363515 3.9956484 -5.7321467 5.6091595 8.057251 -7.6703715 2.2179546 3.9368236 4.555455 3.5508654 -5.0783377 3.2952507 6.5031705 -14.603722 5.961952 -0.46698928 -3.647463 -18.571724 12.523157 1.7080666 4.525665 -7.7190685 -10.63714 -2.7924972 3.372166 0.9392252 -2.8643544 12.766209 4.781954 10.165038 -6.805182 -2.7306232 -2.1148374 3.5437365 4.230391 -5.3660545 -1.792227 12.012259 -0.540458 2.2389655 -3.0163414 8.320924 3.1007254 -16.544687 -2.1668024 7.442212 0.6567005 1.7621049 -0.79077685 3.0606904 11.383344 -10.979425 -0.49550968 -0.7200183 -1.6966721 16.495476 -6.9793825 -2.4617953 1.8971257 11.907979 8.871624 11.552807 1.1395687 -19.556152 -3.365953 9.322219 -18.768198 21.42081 11.36268 -7.3091025 14.019035 4.121768 5.8602924 -16.82495 17.238314 26.553741 2.747285 10.095493 -0.69857407 18.953491 17.34098 -2.6079638 -2.5188296 3.3310907 7.939776 26.067196 -9.1974745 -6.0768595 21.640146 -15.374247 2.2506425 13.095255 3.3724582 -20.12976 1.9755573 -0.8986696 6.308228 20.227268 12.82393 19.121677 -8.102378 -15.476661 0.81567585 -18.247723 -2.9290988 6.199325 -8.271288 31.140444 8.121087 -13.366946 -2.4036372 8.929969 10.616459 11.83822 -4.89015 -2.047667 -2.9031467 18.488401 10.648653 1.810976 2.8913486 -7.6674294 0.72959197 -9.625696 -0.7082913 5.9535537 -4.4818163 1.9456083 -7.0034266 2.3683653 -4.882394 11.60555 6.498757 5.0464025 1.8273649 -2.754918 9.096653 4.373033 -2.3706043 -3.6477003 0.6471293 -4.378642 -6.6617966 8.043583 14.321434 7.827446 3.7966306 0.2540347 -2.9396937 4.716465 10.403818 4.6779103 -0.17476359 -6.033444 1.6353335 -3.238894 8.304424 -2.3359857 4.1888676 7.3050456 -5.3300414 -4.6230454 -7.7880955 -4.568646 7.037412 -6.5016756 -10.958176 -9.131124 0.44699705 3.4196563 -0.45750517 0.4411375 6.1284013 0.77224976 2.5655167 -5.25102 -1.2774613 12.142628 -1.6152164 -11.047719 -6.5504284 0.57191783 -4.2783737 -4.345064 -3.760976 9.541443 -0.820952 2.0808778 -6.8133903 -2.4350839 -2.120598 7.770991 5.815208 -1.2319239 4.3441434 3.6776114 10.456382 -0.47640774 -17.009533 -6.596595 2.425859 -6.0866566 -5.49244 -1.3139077 -0.25313097 1.4207613 -5.0167503 6.28385 3.6193469 7.0238857 -2.7500484 2.2757149 2.7945542 4.5414343 -2.6731124 17.415682 13.3568325 -0.4675179 -9.976753 3.895469 5.965604 1.2109547 -6.856928 -3.3347094 0.7733386 9.129241 -11.986662 -4.0111675 -6.41814 11.006632 1.1555423 4.591543 -8.178016 18.376068 -5.460684 3.554393 -13.613385 -5.480143 -1.2733293 7.2204127 6.6893134	UDP-N-acetyl-alpha-D-glucosamine is a UDP-amino sugar having N-acetyl-alpha-D-glucosamine as the amino sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine(2-).
86583473	-2.106513 11.976594 0.7349319 -1.694601 0.8716338 -22.06067 -4.2885175 1.0069561 6.7036557 4.579621 3.160497 -7.4659023 -8.261276 14.047161 7.3918724 -2.6156147 7.7216306 -5.187117 -26.123873 12.421336 -7.937352 -13.939325 -9.386995 -7.66323 -7.7450466 2.4959502 0.04115337 10.850997 0.65332174 -6.8159995 1.3359653 -1.3373816 5.464662 9.023759 14.459231 1.768599 -1.5866371 8.500454 -0.5435858 -2.304958 -11.348824 5.8222 0.781206 -3.3552608 -1.8659796 -5.0591784 5.308372 0.6746348 -0.28262922 17.927807 10.651295 -2.7667205 10.42105 1.5791937 9.555809 1.7355012 -7.361446 3.099854 -6.77067 -0.36989507 2.2206435 -4.774916 -3.3750577 5.8660097 -4.8119626 0.10925971 2.380213 5.3852963 -2.1104898 -4.3162293 0.42337683 5.6341534 -7.4449353 4.6599455 1.1651556 -7.482954 -17.817066 16.082846 4.3334417 7.287986 -4.5166883 -8.25198 -1.7260642 1.9606221 2.3674388 -3.3313313 7.0298743 -3.4616175 12.099178 -6.2938924 -1.7624795 -6.8100624 -2.0217173 2.2720253 -0.8325535 -2.8795633 5.8851666 3.0569923 -3.3492818 -3.5756629 4.7644267 -6.86934 -14.812137 -1.612321 13.068904 6.5749907 -0.9420118 -3.952123 2.4587564 3.694355 -7.560426 1.5262959 1.0176023 -3.9413373 17.76594 -11.526196 -0.96619344 3.250895 9.902837 10.109875 9.258252 2.2483282 -12.440362 -4.043503 12.440505 -22.09239 16.5854 9.362467 -11.560434 7.193387 2.515081 3.0652633 -14.891473 12.926475 24.112135 8.317444 3.048042 -6.5730205 9.379817 16.675312 -8.119888 -0.26597208 2.7530725 6.78133 23.750727 -8.557489 -7.715751 11.917964 -14.944876 3.426425 15.335162 -1.5699246 -17.551733 4.6199636 -2.3586855 3.7084754 17.033417 5.745135 13.616016 -11.911845 -14.490816 2.007173 -8.466493 -2.5475068 8.334398 -2.554656 30.09144 8.997811 -10.483571 -5.3470206 4.735723 8.47717 10.640652 -3.2368724 -0.42498496 -2.2575998 10.434371 8.665517 -5.747245 2.232977 -4.2435374 1.5739377 -14.896866 -2.7208068 3.2782395 -3.672679 -2.5779061 -4.5545964 0.7881172 -1.5934001 8.467643 1.5493872 2.4450026 4.4413133 -4.485258 2.7975109 5.476901 -0.3553717 0.3826934 1.878409 3.514867 -9.293741 6.068795 13.722831 6.2399826 1.158226 -4.0586977 -1.8851112 4.3243246 7.5059996 0.9799796 3.1642003 -5.1619596 -4.0522704 -0.29025158 7.8822317 -1.3242353 2.5226088 1.7470167 -8.18892 1.5863439 -10.498516 -4.353268 4.143836 -7.463725 -8.776729 -2.045477 -0.4783507 5.8796983 0.116180636 3.4330657 8.611017 7.299284 0.27729475 -5.5231266 -0.87022126 5.7427697 -0.10355167 -9.720212 -7.426627 -4.0332823 -8.520979 -6.8836417 -0.55257076 6.263511 -0.423552 4.2284875 -5.6761665 -4.7524567 -2.155949 4.5584183 9.185548 -2.3783622 4.085394 2.3633766 7.585246 4.232214 -15.362942 -5.039823 -1.1924877 -9.093565 -6.319763 -3.0920842 2.053997 -5.775986 -4.1015887 3.8631415 3.5736506 7.223284 3.2401757 3.3764524 -2.7084455 1.3450261 8.021042 19.580332 7.8705025 2.5113425 -0.8325407 5.090204 3.9969537 -8.260897 -9.978206 -3.5370467 7.661417 10.2424555 -10.211863 -3.3029084 -5.4015265 16.496042 3.6537068 1.7452961 -3.2898912 20.050014 -2.6418936 4.7147045 -15.202268 0.9467994 -5.09419 5.8229284 7.8577375	7-hydroxyflavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside] is a glycosyloxyflavone that is 7-hydroxyflavanone having a beta-(1->2)-L-rhamnosyl)-beta-D-glucosyl moiety attached to the 7-hydroxy group. It is a disaccharide derivative and a glycosyloxyflavone. It derives from a 7-hydroxyflavone.
5280693	2.8380208 13.790339 -3.0101438 -20.800655 -8.5278635 -17.898705 -6.0559473 13.278233 -2.262793 21.390657 16.888523 -15.404625 11.723767 12.77823 11.570294 -18.327372 14.575292 -0.008728161 -42.20001 -7.848569 -2.2017663 -19.910442 -16.697805 -25.12428 -15.854828 -1.3429087 7.468075 43.29266 -12.664963 -18.434763 -3.8413863 -0.07113345 8.312349 10.103607 33.300674 11.568357 -1.7516029 17.396673 1.1642848 -1.3425984 7.5209613 -6.412425 -2.5748696 -19.438128 -24.405611 9.908755 0.82768077 7.1575594 -3.427342 19.650276 23.24172 -11.068068 25.405258 22.675653 21.743595 -9.170404 -9.874123 -3.951982 -6.65133 -19.35977 14.514621 -19.83346 4.7154293 31.762568 -12.915044 9.260147 8.256414 -7.6230526 21.492765 -3.98335 13.448694 13.848023 -34.43636 9.774618 -6.8335514 0.8225384 -24.641884 12.918815 9.641162 -11.018792 -18.517267 -3.334559 -9.411982 11.170905 5.085067 -0.035179913 10.370103 -4.066127 21.062555 -9.0372305 -3.709694 8.257156 24.94433 3.718883 -2.3998075 -3.042812 20.901329 0.6918988 12.381848 -4.9467688 14.292342 0.7462368 -25.038166 -11.523448 -9.117704 12.907912 -1.3621395 -3.4239225 16.914263 15.724991 -14.51258 8.233684 -25.899426 -4.891571 0.15537666 -13.563038 -14.383709 9.558175 19.560978 32.697075 28.443392 5.4943385 11.459711 9.950554 6.93533 -47.229378 30.313667 27.363953 -10.115269 27.579458 15.640375 -3.2165363 -28.826912 22.055172 34.671303 -4.8544774 3.3657897 7.931594 52.788185 29.341372 -20.750246 0.7266231 -2.0860767 19.960371 26.4586 -60.924046 -10.400236 18.83794 -42.528072 7.3418417 -7.1251874 0.8739136 -44.605778 17.42648 8.943457 -0.4700338 24.707266 37.24504 49.340946 -18.698767 -43.372547 10.970562 -14.019083 -22.78251 10.724635 -4.649166 19.089766 28.380398 -22.71032 6.04357 15.620493 31.925665 1.2568134 7.600862 -17.005308 -8.752359 37.647026 26.52677 -13.504332 -14.270132 -4.9998064 1.6576887 -23.269419 -2.4665408 23.974415 6.6351223 -8.225646 -3.08861 2.0742624 4.259564 5.039895 36.59536 12.890862 -8.34523 2.4807456 9.196621 19.264128 1.6445276 4.0498466 12.278089 -4.8718576 0.17860298 16.890703 19.967451 1.2280577 -5.5328712 4.812449 -9.446463 8.904819 7.8802695 -14.214214 9.058167 -2.856093 -24.104458 7.8068004 -3.1220906 5.96124 -0.83244747 26.151857 -8.041168 -3.9426172 21.166147 -18.11124 16.334253 -33.594456 9.489509 -14.884443 7.8346663 1.3439976 8.167932 3.8531864 8.460482 -10.827904 -14.14763 6.6804185 3.5357141 17.465631 -15.364752 -17.835936 -23.531185 -5.512526 9.243395 -0.02173376 -11.186844 0.4172306 9.920564 -1.2115163 -4.0835156 -9.101763 20.8772 10.0984 -0.87145025 -0.1982044 5.6740713 8.590568 -2.4364605 12.906086 -24.071571 -11.81283 -5.0735097 -8.351111 -29.21282 -10.111411 -0.31338012 4.711716 14.802803 14.759149 9.416748 15.178552 -8.266316 -12.421419 -4.3158464 12.7594185 4.597044 9.387822 27.436546 -3.2788777 -3.9912353 13.70689 3.0387564 -23.178598 21.285969 -17.835518 -6.1555233 20.621754 -9.103081 -5.141971 -8.329554 31.46095 19.985527 22.327906 4.951908 20.926105 5.23854 1.2008202 -21.034332 3.168623 11.346328 11.273964 8.36481	Alpha-D-galactosyl undecaprenyl diphosphate is a polyprenyl glycosyl phosphate having alpha-D-galactopyranose as the glycosyl fragment. It is a conjugate acid of an alpha-D-galactosyl undecaprenyl diphosphate(2-).
114629	-1.7851806 2.5431557 -2.4565425 2.1017241 0.5606575 -1.0674239 -0.6573478 -0.5104774 -0.046804428 0.82192796 -1.3880156 -3.6223085 0.19968206 2.1239777 -0.7208658 0.20761687 0.7153479 0.99798644 -3.8901362 0.61235267 -2.1189463 -2.1274178 -1.4429804 -3.4267178 -2.0516095 3.4553044 0.027155548 3.367132 -2.1832263 -3.323549 -1.9163592 -1.5442362 0.9976834 4.484747 2.873352 1.1675929 -4.2990003 0.783708 -0.9709319 1.2551938 2.5333052 -0.4935841 -0.4943112 0.4604143 -3.4028716 -1.7053506 0.3758827 2.4012718 0.9848095 1.0030721 0.9404384 -0.9931776 1.4552712 2.818866 0.7000585 -1.4249123 1.0335226 -0.5847226 -0.31758636 -0.7019173 -1.2071788 -0.42591745 0.79880995 3.5665317 -1.9276366 -1.3270893 1.2304876 4.2021623 -1.1157796 -1.021598 0.1039107 1.9578842 -2.4993305 -2.3822558 1.2226726 -2.6621952 -2.8832154 1.7282934 2.2385516 2.2544053 0.23963171 -1.7935216 0.8168927 4.693207 -0.083545186 0.1537691 0.60705054 0.19937493 2.2808604 -2.5890057 -0.99936414 1.2167307 1.2983321 1.2634856 -2.3331695 1.608585 0.013028413 -0.74056613 0.06968339 0.18855745 -1.7269883 -0.034220397 -2.337647 0.4326294 3.3095233 -0.27069926 1.7743161 -0.6949441 -0.5318364 5.775971 -1.6769311 -2.269575 -4.124779 -0.67342734 1.2393901 -1.0018554 1.8178145 -0.7152211 2.473429 3.2135706 1.493732 0.3274501 -4.1519113 -2.3024116 3.735589 -4.090967 6.7173815 0.35972926 0.6623562 4.4493656 3.853622 -3.131871 -2.2025921 3.240184 4.3427706 0.54954284 1.9257734 0.8299961 3.0068724 4.5616155 -0.64650214 -1.8666981 -0.2012479 4.293104 4.789648 0.45856988 -1.4794357 3.5388217 -2.3745272 -0.28839612 -0.089956164 1.1586627 -6.389486 -0.015802875 -0.45345688 -2.1730423 3.3491156 1.4914472 3.0223322 -4.0484486 -3.1191633 1.9961618 -5.065703 -1.5028405 1.9103714 -1.5817264 3.1173315 3.9912145 -3.0973663 -1.7579199 -1.7703902 2.0371509 1.6570072 -1.1797824 0.11956992 -2.4219952 2.6418326 4.301007 -0.9982021 0.053049773 0.07903504 -0.9324388 -1.1096174 -2.4040856 2.958149 -1.9322653 -1.5985062 1.5148079 3.7711012 0.12751648 3.5687988 3.5278897 0.9479699 -1.4682217 -2.0522254 1.930329 0.7414124 0.4971243 0.987701 -0.7865661 -1.8096638 -4.0234456 1.8944631 3.8400147 -0.93317604 0.58091444 0.84314656 -2.2529604 0.85815704 -0.34767622 0.76982164 1.899632 2.7879713 -1.1942322 4.179407 1.197067 -0.9745748 -0.04676628 -1.0601399 -0.70615613 1.5736493 -3.3185892 -1.5479147 -0.011794545 -6.4190774 -2.0098588 0.51177466 -2.1694312 -0.9935857 -0.9409235 0.46482885 2.013206 -0.10361615 -1.415443 -0.62966126 -0.2883681 3.0707624 -0.0673662 1.7979068 -0.52646625 1.9528749 -2.0077496 -0.501264 -0.12090704 -0.48416564 -2.5761971 2.91528 -0.7782798 -0.046731565 0.7889199 4.9138994 0.84744084 -2.4661508 1.5533133 -1.3992734 1.6354707 3.9706798 -4.430516 -1.376087 -1.7517884 0.6013668 -3.0765667 -5.739481 -0.84669197 -1.564086 0.64537275 2.1105685 0.11971954 3.6279616 0.4317419 0.22481355 -1.6092162 0.7388906 3.7868106 1.869703 -1.2483454 1.492825 -0.19657224 -0.31791216 -4.5136347 -3.9751384 -2.5772665 -2.4951205 1.7886372 4.0249066 -1.3224113 -1.211393 1.3400857 4.257003 0.6158649 1.4642693 -0.98047537 4.0348043 -0.8730571 0.9762643 -1.8009819 2.549957 -0.963799 0.51271695 0.7627745	(R)-5-[2-(methylthio)ethyl]hydantoin is a D-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It derives from a D-methionine. It is an enantiomer of a (S)-5-[2-(methylthio)ethyl]hydantoin.
6548	1.0263894 -1.0699947 0.68514663 -1.8428432 -2.9047203 -0.6954953 0.5811414 1.6187365 -1.3888717 3.4841688 1.5381322 -3.2588797 0.96573496 1.840041 -0.4010083 -1.0278689 3.3515801 -0.8145433 -3.5679576 0.044709995 -3.478634 -1.9431069 -0.089036494 -4.7750545 -2.8629897 0.39245176 1.0796628 6.265143 -2.5025816 -1.9249138 0.41277316 -0.890463 -0.8232482 3.8852625 3.557138 2.1100907 0.6874821 2.4580157 -2.2069833 2.5772936 0.004035756 -2.066657 0.14931387 -2.1919699 -3.5420165 -0.48247975 1.6307265 0.13814418 0.66565204 2.850944 1.9743001 0.43293062 2.5988317 1.0260965 1.2542498 1.0842422 1.33737 -0.80646765 -0.59446687 -2.6586092 0.4792481 -5.5504446 2.5687041 6.077583 1.4490056 -0.50496674 1.8244686 0.40306407 0.97278124 -0.49157852 -1.1447105 1.4280115 -4.452959 1.9368328 -0.4093291 0.19622673 -1.1003568 2.1088245 1.4934492 0.64571905 -1.2935956 2.2755952 0.41062117 2.9913943 1.0613703 -1.4987823 2.3265371 0.8998895 5.288474 -1.1109179 -0.6354051 0.6069831 1.2383351 -0.20314366 0.114575565 2.4990315 0.4769279 2.4708593 1.3386941 2.5097642 1.3114151 1.3470172 0.006949134 0.67536455 -2.209662 1.1432368 -1.5121071 2.7567291 0.9078462 4.4359965 -2.748237 -1.2082831 -4.674848 -2.5675716 -1.5820336 0.17109168 -0.37744752 1.8140912 1.234961 3.4139786 2.117935 1.6631999 -0.5052367 0.56842726 -0.819591 -4.2747827 3.118719 4.00688 0.004725069 3.6577215 4.759332 -2.7999694 -3.4291475 1.5539316 0.9079658 -0.5003805 0.36462605 2.9780695 5.056677 -0.15210174 -4.758677 -0.039860457 -0.13884678 2.3647156 3.1996336 -7.10157 -2.1040013 2.4770772 -3.2966974 1.2272459 -1.1153791 -2.9247994 -4.6864743 3.6998737 -0.73846406 -0.56591564 -0.5875908 3.3522556 4.3331685 -0.38144487 -1.6818014 1.483592 -2.378458 -3.7185657 -0.86833155 1.1477662 3.1488237 4.1160407 -2.121394 -0.1130899 1.3518956 5.3972063 -0.7209077 1.656553 -0.7219666 -2.8276558 4.205332 4.3276997 -4.735028 -3.578289 2.6224577 -0.61586046 -1.0615203 0.96684986 2.1342945 0.7138787 -1.3316357 2.0555053 0.46427023 3.0720136 1.1016873 3.5531082 -0.32253605 -1.4305708 2.825523 1.2731403 0.5079504 0.24636312 1.1442999 1.5817232 -0.8110888 -0.3040755 1.4402734 1.8296515 -1.5551218 -1.1168379 0.21024817 -1.0422735 1.1200687 -0.03529215 0.7929932 -0.37310925 -0.14872023 -1.2790766 -0.2556743 1.5792832 -1.939684 0.8130826 2.4331625 0.2642842 -0.28455314 -0.13225256 -1.7341686 0.75552905 -6.2760825 -0.707252 -1.604415 1.7180157 -0.742045 1.6733136 1.8486547 1.9125645 -0.9834233 -1.817331 1.4005104 0.19936293 2.6652524 -0.45914128 -0.9896757 -1.6751161 -1.2213013 1.7464563 2.233899 -0.9945929 1.5094165 2.0618882 0.17242286 -0.8194485 -2.5463767 0.33301196 1.8989439 2.705502 1.313956 1.8305451 -1.248882 -1.4767009 1.0133116 -1.1174425 -1.4571238 0.7749518 0.55272245 1.0059881 -1.9835665 -1.4416188 1.898785 0.8957633 1.908269 -1.2103344 2.5855136 -0.22478768 -0.07740314 -2.9051285 0.13624734 1.1532614 2.9570189 0.27676642 -1.4258357 1.3941846 0.8838871 -1.6738988 -4.4493136 0.6112401 -3.7975276 0.15636533 3.0775375 0.30785677 -1.2784721 -1.396366 2.7415583 2.8526514 3.9768255 1.9788058 3.9934113 -3.1507428 -1.137248 -5.1759143 0.007456735 3.221279 1.2390697 1.2732424	3,7-dimethyl-3-octanol is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a fatty alcohol, an alkyl alcohol and a tertiary alcohol.
10241	-1.5275636 4.447325 -1.9562509 -1.8462543 0.33362845 -4.2724714 -5.0298276 2.2967336 -3.265406 0.8148013 2.8545978 -2.964691 0.97078186 4.243442 2.538471 -2.3633466 1.3405403 2.8061697 -4.555197 1.7104163 -2.6528993 -0.25358236 0.57067573 -3.888693 1.1654277 -1.0193952 -1.8937658 3.8883219 -1.2285553 -3.8856254 -1.9797988 0.48659006 1.533502 0.5331845 -0.3335757 3.5625684 1.2206646 -0.044483285 0.09315209 -0.41338807 -0.99227035 1.3088278 2.213896 -4.1376934 -1.1447183 -2.7873847 5.6389904 -2.835451 -0.56025654 0.746379 5.2054243 -0.15444659 1.6124424 2.839295 -3.6679344 -0.50708854 -3.0457432 -4.9197874 -3.463916 0.7446608 -1.3960873 1.3987117 -1.6962076 0.2287049 -1.9163775 2.4578009 -1.1627864 1.0192977 -2.93817 4.438101 0.4113293 2.4142582 -0.40628123 -0.19877933 -0.39041638 -1.9753752 -3.466123 5.442359 5.409909 6.948138 1.9275353 -2.0896354 1.7417623 0.8549776 -2.3375628 -0.5660153 1.8142687 -3.926276 5.3431673 -1.8122592 -0.46916887 -5.610844 -1.4419912 0.4767855 0.65505767 0.56375784 -0.5053409 -0.480715 -4.450526 0.17109984 -3.9813747 -2.7397323 -3.4598868 -1.7580177 4.379966 0.7634998 -0.03579375 -3.5064895 1.0592585 0.13953367 -1.2539072 -4.213383 -2.8419483 -1.6427417 4.6716323 -2.4265447 2.6174972 0.33035928 1.0695724 3.7198074 1.1412305 -0.7806609 -3.8434746 -0.31963193 7.2702055 -3.7498763 2.9380414 3.4390724 0.9828027 -0.12047707 3.8922117 0.24806538 -5.2013426 0.268588 5.003225 3.4474554 -2.6399875 -4.7909703 -1.2275097 4.569724 -2.1555736 -0.034519643 -1.3347049 3.0099838 6.4805126 -3.8906925 -1.7243783 -0.6215114 -4.0351257 1.1014504 8.62274 -5.3365417 -9.47152 2.4317536 -0.43127027 -1.0396947 2.1014905 -0.7071283 -1.2980138 -6.5209494 0.8061464 -0.13403599 -3.8055658 -0.6273971 3.9072714 -1.2262719 6.9777412 2.0226176 -1.7648132 -3.2294834 -0.67896867 -1.8684843 4.0259953 -0.974565 2.5731833 -3.610831 3.1271305 -0.7914288 -3.8262308 1.3280113 6.0642314 -0.5824623 -4.6254315 -2.0674849 2.0217612 0.4944209 -6.3500443 3.855588 -2.1891801 -1.0956196 3.7623575 -1.7181568 0.20135413 -2.0724509 -5.5503345 -3.633087 3.242465 -1.1570736 -1.0298712 0.26144654 1.4689045 -8.232082 1.015731 1.897047 1.461273 2.1022713 0.29418808 -3.5027459 4.9752064 0.3948338 -0.25388563 7.6578035 1.8917023 2.5859234 4.0331736 0.4580093 -1.0862445 2.4551065 -0.23624548 -2.6514406 1.6574537 -6.9105463 -3.4401648 -2.9751577 -5.0567994 0.8953759 6.1911173 -2.4486406 2.1924877 -3.715133 1.8017834 7.0194407 3.5012567 -1.8859401 -1.5894148 -0.86313975 -2.5659282 0.022681523 2.1684375 -1.3130563 -1.3540375 -5.994257 -4.6893353 0.73883104 -0.74879885 -4.0563483 3.7430074 -0.8369248 -3.750739 1.3238287 1.8491805 4.5957284 3.7301383 -2.7235997 -1.7875057 -0.56650335 3.0004132 -2.6178005 0.8995969 -5.6680303 -0.7377667 -2.6576228 -5.5794725 2.8514328 -4.1766706 -1.9012597 -0.73333853 1.374974 -0.063548155 3.3221002 1.5184625 -0.9020071 0.95180774 7.3555565 7.497164 -2.5095937 3.0017345 3.378327 0.085099176 -1.3909009 -5.975227 -6.7500095 -3.7783456 6.4837112 2.4979045 -2.2630155 2.8076415 -0.7273944 4.3234253 0.29402485 -0.08329503 1.8128598 4.1097107 -2.0049872 1.8247197 -3.0349777 2.322661 0.60737926 0.22366312 4.6067624	Fluoren-9-one is the simplest member of the class fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9. It has a role as a fungal xenobiotic metabolite.
10322911	4.336094 6.7028 -3.7352757 -2.883883 -7.737136 -4.6245074 -6.0061407 -0.18860587 2.3725464 8.552885 14.581844 -12.569267 -0.52018034 18.178368 7.4759808 -0.14350335 17.432774 -0.8512752 -13.898676 5.481061 -3.400779 -15.40929 -7.431752 -0.1820048 -6.9752994 1.752544 -0.40866402 18.30983 -3.3516326 -9.605505 1.0966947 -0.036577046 -0.32886237 7.976997 10.514886 4.6536994 -0.3585067 5.821671 -3.3374035 0.42909062 -5.628482 4.0741625 15.399656 -9.427936 -1.5682882 0.031867877 4.138995 -3.8068266 -2.881152 4.837778 8.615791 -6.657497 3.912179 4.2613764 -1.018244 12.114872 -4.4316635 6.3883104 -2.3115342 -1.4113426 6.8297005 -7.7414184 -5.009705 14.473704 -5.766167 -4.231497 4.09817 6.5571156 0.09326185 -1.4974425 -1.4291848 -1.9631089 -8.324688 -2.4142752 4.1651535 -5.3473425 -0.4228686 15.451009 9.241981 10.670514 -2.4774988 -5.8195124 -0.75675344 8.698304 2.387433 -5.6517262 0.12769306 -6.9489403 14.506143 -3.9589896 3.7317624 -3.284892 -4.663181 2.2461898 0.45280272 9.378924 0.116169 3.1721835 -11.122979 -3.688291 1.2781739 -15.62537 -10.036631 -0.49230212 5.5059543 5.9280176 -6.6189103 -11.080122 -2.2107148 6.4004755 -10.134329 4.590939 0.011772007 -3.4550724 9.965301 -5.3571215 0.12503046 -4.454247 5.108561 12.387524 4.225319 4.9048524 -6.117831 -3.967804 13.068616 -11.827821 10.791929 4.293697 -4.1454554 7.604855 0.8399126 2.438742 -14.181971 -0.7836635 12.733721 7.46414 1.6852694 1.0513299 13.832202 11.068707 -7.4202156 -1.4895896 0.17287411 7.120144 3.5553036 -11.495903 -10.11742 3.3347392 -4.0661826 -1.1640477 -2.862826 -3.549829 -15.473407 3.3248553 5.2875338 0.0027421843 6.7827177 5.590279 5.4470687 -5.9355392 -3.121287 4.93928 -5.517797 -3.730538 -7.453091 -0.7971157 13.211277 3.9828866 -7.621696 -7.6483173 0.9743545 6.7974124 2.5530283 -1.7726716 -2.4489424 -2.8266575 0.6596622 6.4573717 -3.6302292 4.152601 -3.2603157 0.908088 -13.770709 -2.5276823 7.019257 -1.4231789 -11.715025 6.5476627 1.3003893 1.3788649 10.540951 5.4680943 5.915168 -7.2397904 1.6706088 0.66585165 11.165855 -4.9798574 1.7771102 0.4317457 1.8216989 -0.12323089 5.433771 9.413805 2.384031 5.3627467 7.7826686 -3.2608852 7.4778824 5.718399 0.5938351 4.305583 -5.355892 -7.5938168 6.7603536 -2.777473 0.24271035 -1.8587588 2.390537 3.5366693 6.5699983 -7.318427 -8.244766 -0.75831044 -3.7788222 -9.633271 3.0004778 0.79248226 2.563895 3.2382016 0.7367547 6.415087 5.198446 -7.7333508 1.8781357 3.565155 1.0611897 -2.1225243 -2.941442 -14.492595 -4.8392844 -1.8211156 -9.199108 2.6604228 -6.533024 -5.0487275 0.18262133 8.099484 -5.1340423 -4.0273633 3.496619 4.504791 -0.7916982 1.0081681 -1.3218751 5.114392 6.1760902 -5.2369695 4.9737372 -4.3554854 -7.5239544 -3.1552017 -8.99979 2.436388 -8.328836 -3.8480122 5.182393 -0.14287764 5.205289 -1.6974946 3.64188 -0.29772693 -3.8781037 18.189589 9.399849 -2.1991167 0.107519224 7.9065557 -2.0167353 -6.828149 -17.97377 -5.6628003 -4.6866584 4.0098567 3.7417324 -7.5456896 -9.468104 2.375533 12.344236 4.422928 6.2189746 -0.95799613 15.59907 4.89175 -5.0436068 -12.605218 2.8789465 -4.6087284 4.0231285 7.7560515	Demethylzeylasteral is a carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite, an EC 2.4.1.17 (glucuronosyltransferase) inhibitor, an immunosuppressive agent, an anti-inflammatory agent and a nephroprotective agent. It is a carbopolycyclic compound, an enone, a cyclic ketone, an arenecarbaldehyde, an oxo monocarboxylic acid and a member of benzenediols.
72551516	11.190329 29.942385 6.512359 -14.242633 5.321561 -30.70011 -11.42639 16.151596 -8.961279 22.82677 33.54333 -21.895527 6.4078884 10.469207 8.791493 -12.089916 13.678319 9.547646 -47.671616 16.817276 -19.139433 -17.438932 -16.614187 -29.444714 -23.542252 15.564297 6.769051 33.62413 -13.890593 -20.385437 0.95133626 -7.045599 -1.9312998 20.524029 38.521492 17.913712 2.8467662 32.15861 -0.10685912 10.2864065 -8.146316 -14.363666 -8.840015 -9.657697 -29.751944 3.6986296 5.9076967 2.66505 -6.429307 15.521286 31.801304 8.089043 21.890505 18.709494 21.489092 -14.774532 -0.77924585 1.3050774 -6.4941444 -19.04333 4.139948 -24.948816 8.835779 34.055973 1.2307998 0.66696596 7.091795 1.705895 11.95453 -11.615281 6.2458425 2.475291 -25.352707 12.68451 -1.8088923 8.616013 -21.286432 21.75956 11.926974 9.471251 -14.375303 -6.8290577 3.6799626 24.96947 5.1018815 -3.0486743 9.580758 4.598304 31.435865 -23.558092 -0.40517586 3.4167852 20.39917 -1.4831607 -9.327974 -3.7871532 12.580536 -1.4148275 9.160057 11.353368 16.753569 11.717767 -18.97102 -2.152585 -12.446479 7.260089 2.1554563 2.043685 14.997405 32.155277 -23.996286 -0.10990732 -27.575003 -10.547476 12.689926 -0.13377851 -15.2609215 13.502087 22.998308 27.019194 37.77844 -0.14479741 -19.624382 1.3192551 25.295193 -49.155483 40.60461 33.764866 -11.167679 35.60925 26.781858 -12.416633 -23.143867 22.593904 37.664757 -6.776304 14.683407 0.24740784 41.372093 21.73888 -5.8184195 -4.588641 9.9755535 21.95201 38.827396 -43.95382 -13.368247 40.975536 -35.19857 1.1873044 15.044075 -3.0087345 -35.782887 7.703952 -12.609658 8.8149395 17.997238 32.714714 43.871807 -16.309612 -27.412178 9.659668 -24.153982 -16.518747 23.459324 -7.11841 31.397415 27.61795 -19.082968 5.9875183 6.7750626 21.747625 10.3881 -1.32004 1.0713108 -2.964921 40.41839 11.546117 -13.51468 -11.233262 1.2942429 1.758889 -12.045911 -2.6807196 25.960304 5.2838736 -6.932562 -7.4694777 9.1782 8.665721 16.934195 26.018726 4.0889816 -7.1317043 -0.05029276 16.715805 11.023156 2.159748 7.140989 2.9437459 -8.083199 -7.3189015 15.499739 14.1567545 8.397175 -6.435769 3.5075223 -11.592179 15.076028 7.4262 -2.4402251 8.611675 12.737166 -11.086452 6.360585 6.222989 -3.9363568 -1.3317008 20.741144 -8.368637 -9.62826 5.767327 -16.949701 12.686278 -39.941345 -1.6314921 -18.1098 -2.4876137 -5.243658 7.4634266 6.223356 14.841982 -8.559357 -12.620149 2.128218 1.9159718 32.06898 -7.91521 -15.182876 -12.9078045 1.3483624 -3.3659658 1.8318026 -8.878745 10.665821 7.1283197 -1.46802 -9.078387 -9.575947 18.49114 25.883871 9.530829 3.6260135 3.9494414 3.842003 -0.24671665 17.8104 -25.463758 -19.25928 -11.379674 2.5512981 -15.54156 -10.699806 -8.766355 9.821011 -1.7937969 18.947546 -4.2953725 21.063618 -9.727789 -8.800751 1.5758678 11.186603 0.5750587 16.238777 25.84888 -5.238439 -10.318993 13.290894 -5.6346626 -8.57208 2.6200716 -14.036607 3.5127196 22.037674 3.0477037 2.3089783 -12.7866535 18.312628 7.116409 19.01127 -1.7451427 20.50763 -5.944203 9.395698 -17.543262 2.9372306 9.485012 7.222245 9.29915	(2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-).
72551471	8.069225 26.950058 4.89822 -9.89896 5.689456 -28.447512 -7.2813697 14.593938 -2.6898408 18.71821 24.563236 -18.656715 1.7953515 10.841467 7.9025345 -9.6215725 11.405032 3.8347259 -41.649124 16.997726 -19.666025 -18.278479 -17.442045 -21.737543 -20.610481 10.270124 5.8980327 26.003984 -10.054192 -17.74216 0.66092247 -4.3014984 -0.7666544 18.439474 29.977936 13.456239 4.091904 24.821959 -0.30877236 6.675207 -10.445485 -5.861657 -7.422981 -8.541504 -25.142221 2.2612033 7.210623 1.8688824 -4.3928437 14.172043 26.225355 4.7574553 17.47062 14.626498 19.950724 -9.386268 1.4323746 1.3207914 -7.932339 -16.939407 5.2368217 -19.848724 11.533796 25.734547 -2.6168115 -0.24728408 7.9932165 1.4816635 8.424122 -4.129451 4.1834273 6.018509 -23.367552 10.630768 -1.2226772 6.640636 -19.70101 16.321966 9.376562 8.435929 -11.515599 -7.6190114 1.9700316 17.644026 4.1422915 -4.1824584 11.547117 5.3967366 24.65791 -16.800917 -2.7559698 -0.25961533 13.701428 0.9172424 -7.9785757 -0.85108626 12.535254 -1.5681561 6.820242 6.011977 13.666727 9.742229 -16.10761 -3.2223155 -6.1131372 1.8429792 -0.08615631 2.1924748 10.475555 27.216682 -21.631924 -4.1300626 -20.901892 -6.79182 12.918022 -1.1246977 -10.093811 9.022244 18.160366 19.701984 27.447693 -0.7531784 -21.708416 0.55660677 18.741419 -35.223347 35.73138 26.051144 -9.838974 28.694933 20.562033 -4.931337 -21.32578 21.12778 32.98828 -4.352632 10.006819 0.21262169 35.103554 19.290604 -4.0107503 -6.121305 7.2134347 19.870066 33.61649 -33.579704 -9.033868 32.981922 -29.704071 2.9178362 15.095636 -1.8960518 -31.761791 6.441133 -9.554903 7.089613 19.401747 27.20451 34.11579 -14.632528 -21.32309 5.7934737 -22.720186 -13.194176 16.153265 -9.541172 31.674118 18.895924 -17.330067 1.7950557 5.9860883 17.44809 12.408095 -3.5188172 1.5255523 -3.8772829 33.117413 11.334795 -7.3278203 -7.701235 1.3339348 -0.23374948 -10.039037 -2.277842 21.292824 3.2410831 -5.1923018 -5.826133 7.1562743 3.7513864 16.609818 19.563883 4.0894475 -6.126524 -1.8823195 12.958658 7.944987 -0.8282474 1.9169968 0.37526542 -6.6867537 -8.627899 13.922064 14.722909 6.93409 -0.91659915 2.694111 -8.743708 14.604276 10.691629 2.3352463 7.2617316 6.51282 -3.3612485 3.3967986 9.41629 -3.7930858 2.5741432 16.615423 -5.850633 -6.910414 -0.68102115 -11.663956 10.876772 -29.23588 -5.919726 -13.303083 0.5092752 -2.1459632 2.660223 4.474575 13.843418 -6.934144 -9.858989 2.5180962 1.8034726 25.410229 -6.21848 -10.663681 -11.015956 3.615359 -0.77394277 0.46491894 -7.4206967 12.561153 2.4544103 -1.8468168 -8.769851 -7.31657 8.99112 21.534763 10.301433 4.327797 3.0859206 0.7919146 3.3284006 12.531703 -21.862553 -12.803772 -6.3557367 0.68212396 -12.837805 -7.8919377 -5.9771447 8.202698 -1.9161739 14.803745 -0.42558724 15.991939 -8.398816 -3.6986792 3.966104 10.742118 -1.2500002 20.62419 16.332243 -4.0854945 -11.488293 6.95589 -1.9085705 -4.143839 -0.3930678 -10.212926 3.8090427 18.209398 -3.147448 0.87447894 -10.452202 14.111731 0.1936898 16.126678 -3.2749577 18.970816 -7.7637897 5.5866556 -18.839897 -0.8336247 9.430546 6.501668 8.310499	(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-).
51351700	-6.3675013 41.22346 17.934359 -10.259343 2.009545 -95.95023 8.433126 6.310808 53.281643 26.189104 4.200662 -30.502502 -38.40009 37.959454 27.70157 -21.242546 27.85446 -35.65801 -123.06696 49.373657 -28.745358 -71.33828 -56.889286 -33.067112 -50.665936 10.447768 12.330509 46.150238 0.39204633 -32.51179 7.5391703 -6.3398433 15.593927 43.52312 91.226 4.0833473 -21.125353 53.107273 8.121514 -2.2961462 -46.97619 14.247812 -12.035883 -4.650965 -25.638561 4.829828 -2.9438314 32.414635 -4.2869315 98.417305 42.51805 -18.762476 52.533394 14.885402 76.38013 -4.357092 -20.298428 37.714497 -21.316536 -18.882057 22.260698 -42.086384 6.7442784 40.961853 -29.666311 2.377258 21.016834 13.289874 6.148499 -34.856007 8.0249195 26.888304 -57.395115 26.974535 -0.7574122 -25.765234 -84.18466 58.47342 -2.3455958 7.6876645 -46.04194 -31.897608 -25.188889 15.943846 24.133081 -9.185013 47.003475 11.634668 45.273197 -21.157627 -6.6129436 0.21947247 9.235028 12.233843 -9.125902 -24.001799 46.6413 12.235185 8.013213 -16.13796 48.908474 0.84254384 -69.605316 -7.0099974 33.62372 24.48364 -2.6713724 4.6890073 15.337222 29.878231 -38.69185 29.347075 6.7003503 -10.945798 65.62432 -45.10702 -26.03199 24.136053 54.601265 47.986378 55.58096 18.551832 -52.365597 -10.000958 29.358028 -107.7298 83.84382 47.442833 -58.239334 46.56442 8.644096 14.157936 -64.01688 79.500946 108.60599 18.92294 28.001226 -9.62946 87.0651 70.17366 -45.777313 0.41442078 14.834097 26.973984 109.26036 -58.134552 -37.79636 80.74767 -73.39079 14.9049635 39.900417 18.75748 -61.056538 22.788918 1.0956532 29.760012 89.705315 62.0992 105.172874 -25.528852 -95.38949 9.107105 -45.891468 -11.838934 30.839582 -14.084664 132.86082 43.446712 -55.581154 1.8816074 42.465923 63.36359 36.643154 -10.645807 -21.336576 -1.5855896 73.579216 63.650604 -18.050097 -15.203392 -49.16702 12.108457 -51.76385 -0.67866385 17.03254 -12.143968 13.107077 -37.83685 15.8674755 -3.257378 30.75122 40.980995 14.407114 25.065384 3.9695826 37.02215 14.3077755 4.0459986 8.724208 15.223232 -0.2654578 -6.580002 32.836937 68.15178 26.848751 -6.9346237 -11.655854 -1.2619045 1.7531993 41.8893 3.8724637 -9.901851 -37.6645 -28.256607 -22.295044 35.79248 -7.5610304 3.1700351 34.46887 -30.74694 -14.939307 0.14012012 -8.305361 47.224228 -32.343197 -40.657967 -50.45255 15.543524 21.940016 24.096956 3.1423178 16.221449 8.789539 0.64032924 -7.2294054 6.241648 59.835285 -10.176889 -67.97899 -36.26713 -16.325989 -3.467076 -0.43629497 -15.324149 40.156685 14.76002 4.03277 -35.20969 -13.798081 -1.1461749 18.352514 14.103802 -25.615728 26.463226 32.96897 37.876484 3.2537732 -76.195885 -34.52199 15.224394 -35.29174 -38.400883 8.030765 -6.0364575 15.029967 -14.302089 37.583897 25.86957 47.084255 -12.68474 -0.69715947 2.3047504 10.355613 1.2465703 74.399925 73.992676 -7.555855 -34.46675 37.163464 28.48421 -2.6704004 -8.431673 -1.5048095 -2.2695363 52.162033 -43.6174 -27.530787 -23.369398 64.621925 21.253136 28.126198 -22.649519 83.69268 -6.1974125 21.737362 -71.620995 -11.486493 -11.447774 40.36008 21.565582	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2 branched undecasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
441321	-0.3126507 4.1085305 -1.9283206 -1.8506782 0.02000469 -4.6292853 -4.234271 1.882249 -2.1954458 1.0079815 3.82138 -3.8035686 1.2716404 6.4391856 3.9424875 0.009308457 3.5401654 2.03376 -5.556196 2.593578 -3.1241963 -1.8948431 0.35116422 -4.319416 2.0204577 -0.36099783 -1.0104902 6.0278034 -1.720762 -1.9415526 -1.1166615 -0.17720367 2.6298943 1.6867623 -0.045018855 2.8409631 1.4179639 0.8875305 -0.19475342 -0.87080395 -1.1999696 0.7278705 1.9045166 -4.8635798 0.37916037 -2.4315352 5.8398657 -3.373589 0.68532705 2.9958203 3.8950582 -0.017277457 2.1181364 2.6761355 -2.9236002 1.1241434 -4.7369328 -3.7576327 -2.8252575 0.13126168 -1.7169731 -0.43228215 -1.5809796 0.8818351 -0.58397394 0.4050421 -0.8173475 0.889833 -2.859992 4.1111383 1.745091 0.6801233 0.18129718 -0.15612838 -0.23653355 -2.9631124 -3.8975618 5.9039555 6.4253626 5.689355 2.0261426 -2.8735776 0.35840964 0.20983145 -1.1141356 -1.5109715 0.9279889 -3.5103316 6.525038 -2.5247319 -0.117219135 -5.3090577 -1.5246195 -0.18463427 1.0528581 2.1122127 -1.042799 -0.010731123 -4.660668 -0.035250932 -1.3677686 -5.4525347 -5.332963 -1.8193879 4.1725893 1.218265 -1.3107429 -2.8840091 1.3628002 -1.1654758 -2.3664057 -2.607328 -1.4159204 -1.2486684 5.701697 -3.6386657 2.226749 -0.6916672 1.4540893 4.625637 1.4961513 0.3929958 -4.0933228 -0.95880777 7.1739316 -4.212942 2.839965 3.8082108 -1.4191169 1.5160284 2.9006982 0.80333155 -6.1697264 -0.7095966 6.2362256 3.7983007 -2.05512 -3.7139416 0.7665866 4.411782 -2.680854 -0.8867315 -0.44089583 3.802501 5.554623 -4.3807607 -1.9189441 -0.33010042 -4.7370005 1.524219 7.082384 -4.155645 -10.230823 2.042883 -2.1872687 0.4648196 3.2575412 -0.18382865 -1.4889343 -5.3874884 -0.42718196 0.16033517 -2.476512 -2.2550452 3.8982484 -2.140108 7.399933 2.5496626 -1.0733901 -3.6786418 -1.5724839 -0.7097982 4.5110507 -1.523108 1.9742599 -1.5490853 2.0964193 0.3030432 -3.7119503 2.3438392 5.38921 -1.3075145 -5.8720236 -2.167937 2.7924845 -1.1191487 -4.796045 1.9979662 -1.7468331 1.2412245 4.120714 -1.0043751 0.5661567 -0.8180578 -6.064657 -1.1722866 3.3218365 -1.8037254 -0.86896956 -0.9197287 2.5464892 -7.6145463 2.3577442 1.6628587 1.0488853 0.73389417 0.06963749 -2.2561278 4.5398126 1.3394818 -1.1175828 6.237975 0.759733 0.44629824 3.654321 0.29684126 -0.6086435 1.8597208 -0.5483702 -2.7004194 2.3770704 -6.5423956 -3.2568529 -1.7906978 -4.9894633 -0.93387735 5.401372 -2.6949756 1.4449762 -3.546141 2.9807248 5.762342 2.9140537 -1.1482961 -2.0887985 0.22761379 -2.5905566 0.7184248 0.9593369 -2.1034946 -0.15830985 -5.8424363 -4.401905 0.37396201 -0.017041469 -2.7476928 2.6171718 0.2541985 -1.9872395 1.8544135 1.2670524 5.260447 3.0954819 -0.62334514 -2.1396377 -1.2797419 2.7484887 -4.3402076 0.64882505 -4.4070835 -0.7492 -2.5312681 -4.529981 2.704327 -6.1150327 -1.183172 -0.5859277 0.91216123 0.86128545 3.912323 2.0422213 -0.82569695 0.4152175 8.44687 6.6493745 -3.2894773 3.321118 4.092205 -0.1716254 -1.517669 -7.0997076 -6.3704915 -4.6150813 4.651108 2.9730031 -4.3191075 2.7828336 -0.58028895 4.8891134 0.5510102 0.54814076 1.3503878 4.933208 -1.4656204 1.0925844 -3.383612 2.4853992 -1.1646523 2.0318923 3.171496	1,2-dihydroxyfluorene is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 1 and 2. It has a role as a mouse metabolite.
3776	-0.47921163 0.60712206 -0.74712944 -0.6235544 -1.8473387 -0.45232835 0.1925829 -0.19675758 -0.33035272 -0.14442615 0.7872654 -1.5951282 0.048362955 0.8625522 0.17573892 -0.22645968 -0.55194235 -1.2537364 -2.0991619 0.93204516 -1.7457579 -0.9078991 -0.60518676 -0.9366845 -1.4671417 -0.286081 -0.1983651 1.6362653 -0.073435694 -1.3280404 0.58549875 -0.58734894 -0.8051434 1.5509496 2.082609 0.97892207 -0.38488087 0.013161913 -0.3599123 -0.011234686 -0.074379295 0.07630926 -0.58435714 -0.97814536 -1.037797 -0.27036482 0.90975505 0.16819812 0.5502575 1.2861335 1.2480847 -0.035007752 0.14434397 0.62552893 0.58565867 0.3489818 0.9648292 -0.045732185 -0.12714751 -0.9455416 -0.04341501 -1.4901757 1.0959527 2.1779 -0.6160859 0.3359512 1.0774941 0.5716404 -0.6630186 -0.15411143 -0.42314523 1.4866632 -1.6809994 -0.6493683 -0.5269377 -0.31323957 -1.0154663 1.1013744 0.5313859 1.3514268 -0.3575768 0.31018487 -0.12766682 0.99324906 0.39293748 -1.2989006 0.36150262 -0.5227892 2.1352916 -0.878129 -0.9337114 -0.9033002 -0.0689524 0.0026789969 0.07225615 1.5511607 0.19934918 0.7495466 -0.7357456 0.21506798 0.47673112 -0.7388189 -0.29002938 -0.27202076 0.41212797 -0.448945 -0.7376324 0.5855865 -0.7156615 0.35717088 -0.34480447 -1.133461 -1.2253654 -0.30629033 -0.29124513 -0.13853873 -0.36365372 0.757499 0.27885237 0.8584843 -0.18894906 0.685695 -0.34477758 0.6962914 -0.15368766 -0.9057424 1.1679828 1.3648905 -0.2562689 0.315589 1.5562587 -0.48682147 -1.8442476 0.012433801 0.19430381 -0.24592577 -0.47563434 0.2629994 1.8416957 0.16186565 -0.83256274 0.32202515 -1.1004531 0.26258487 0.9825128 -2.1067245 -0.9131693 0.56295043 -0.45089367 0.15273292 -0.32226157 -0.95125425 -2.182413 1.23155 0.23080261 -0.61129045 -0.08763558 0.91301066 0.5253133 -1.1274863 -0.15186064 0.032052968 0.14897451 -0.8655816 -0.25422138 0.12621549 1.5775208 0.55740374 -0.36259472 0.30810505 -0.38342285 1.6504704 -0.10601714 0.21699214 -0.6270478 -0.59266806 0.66670287 1.3191898 -0.9848784 -1.4830691 -0.14264095 0.10218659 -0.70878243 0.70567197 0.24274239 0.3548558 -0.7024654 1.0804873 0.1844624 1.0733839 0.46477726 1.333196 0.24137056 -1.0229204 1.1411065 -0.4407949 0.61572355 0.44033122 0.5638776 0.37211815 0.43680662 0.80217713 0.6878481 0.86814797 -0.1789008 -0.060089573 0.091160566 -0.4357072 0.27620497 -0.11194234 0.8690352 -0.80819553 -0.40001857 0.25146946 -0.23138759 0.8802987 -0.19345707 0.69652903 0.38572836 0.47326577 -0.011455327 -0.48745596 0.12218246 0.24859731 -1.5176234 0.20296429 -0.41572022 0.55691946 -0.67640555 0.864497 1.0915704 1.3070911 -0.313858 -0.5471535 1.2659041 -0.7553742 -0.118156925 0.05894459 -0.32703853 -0.6854446 -0.5992304 0.5358957 0.741951 0.30557874 0.569714 0.31440446 -0.49521917 -0.36649013 -0.80846727 -0.30859548 0.8745289 0.0992434 0.6089137 0.83841276 0.14251387 -0.10243459 0.36281335 0.035669383 -0.24173409 0.55763257 0.03262335 0.34827378 -1.181436 0.6690873 -0.1178446 0.836362 0.7246229 -0.18523785 0.8174226 -0.5637635 0.25978237 -0.8487097 -0.7149894 0.02269378 1.3449845 -0.20467094 0.5572729 0.4629684 0.45611623 -0.6397862 -0.9871617 0.5487109 -0.5181418 1.3837125 1.6953696 -0.22380868 -1.0581727 0.50659037 0.6875832 0.4572475 0.81305355 0.032775767 1.6687819 -2.2330039 -0.3005099 -1.8915164 -0.9217028 0.03826797 -0.16595584 0.14690922	Propan-2-ol is a secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. It has a role as a protic solvent.
25203706	-2.3236752 3.1845448 -2.9598708 -2.8804348 -1.982483 -5.92964 -5.0087996 1.4061031 0.45496863 0.3760957 7.388933 -9.070684 1.1912416 11.783698 5.1089783 -1.4280404 4.426416 1.5090287 -10.104055 3.47986 -1.649748 -5.5891438 2.4836314 -4.7014394 0.70320463 -0.46457654 -1.392003 7.8303213 -2.8315406 -4.205022 -0.43317714 -0.32781282 3.376894 4.5367327 0.13779357 5.2825704 -1.1337339 1.6995999 1.1094036 -1.9820426 0.21402724 0.8225353 -1.0444641 -8.853175 3.179945 -3.0117009 7.5925937 -4.8242593 2.3093634 4.4581904 5.888554 -2.1352162 2.616956 5.40917 -1.3111067 2.0199273 -5.5105395 -5.083932 -2.6219535 -0.85769784 -3.947817 -0.66694206 -4.0658875 0.45412222 -1.7782533 -1.5905603 2.2791545 4.3667817 -3.006511 5.633067 4.522888 -0.3003334 -0.48214585 -1.3041859 -2.6736066 -4.500367 -7.0656066 9.716684 10.4578085 9.987622 0.8204741 -4.533249 -0.00048217177 0.8496459 0.61619973 -0.23145574 -1.2526835 -3.7474344 9.096199 -4.1898293 -2.720769 -4.069704 -1.2853181 -0.80943525 1.4339626 2.855656 3.214297 1.0564735 -3.8931289 1.3372494 -1.5428127 -8.6591215 -7.4473114 -1.847596 5.1330695 -0.037927896 -0.13210422 -5.0308776 1.7306255 -0.04980807 -3.6519773 -2.727825 -2.4083157 -1.406224 6.8429317 -1.980873 1.6631519 -2.3115253 2.4638023 6.0838614 5.6242623 -1.1520481 -4.530875 -2.2614658 7.870784 -6.203914 6.332443 4.093968 -2.6696548 1.748114 3.6532364 0.3927773 -8.39382 -1.3607973 10.241192 6.1277084 -0.017475083 -2.5811112 3.909458 9.518378 -4.933086 -1.966435 -5.851956 2.6466365 8.032968 -6.4029727 -3.618548 -0.13165686 -5.4965987 1.4855777 8.306796 -3.2503097 -15.475619 2.9502916 -1.2805235 1.322507 6.120934 0.3898127 -2.0418968 -7.3787575 -1.9986308 1.0413132 -3.1339855 -1.1635709 8.345126 -4.5295706 7.8281527 4.42628 -2.231962 -4.296162 -0.09829445 0.36498013 5.1331987 -3.05202 1.1469386 -2.6988492 4.046363 2.134024 -1.3393464 3.8571632 4.00472 -0.798628 -6.91891 -4.6314316 1.4934661 -2.864652 -7.3252625 6.4445844 -0.14355189 0.8547548 1.7966125 0.43986076 1.3967795 0.32445493 -7.007934 -2.808433 3.156525 -4.358394 -1.1571658 -1.0972953 1.8320831 -7.5805855 1.8136584 2.837439 -0.8607596 1.9159458 -1.2915802 -3.6960342 4.840683 1.7008542 -0.48250335 8.984928 1.0433859 1.1698692 4.216722 -0.4279938 0.4344558 5.3182473 0.15751755 -1.8566892 2.1191924 -8.036705 -4.8291345 -0.8521548 -5.6600823 -1.8344251 8.033381 -4.985012 2.0703363 -7.2334414 4.0537944 10.284462 3.7288647 -4.1320415 -2.1466703 -0.38305774 -2.7701306 0.22412384 3.472758 -2.4974372 -0.5652095 -6.6645317 -6.0834684 0.26569027 0.5432833 -4.09824 4.8780437 0.09912194 -2.1356587 -0.6162586 1.4757882 5.4609613 4.7406616 -0.50374424 -2.9343305 -1.4618311 2.5671751 -3.2445443 2.108212 -6.7922354 0.86875856 -6.8153214 -5.9653955 4.70859 -6.0527754 1.1379608 0.5819628 1.1674454 -0.7762493 3.714825 2.5067477 -2.2959185 1.2110125 10.647685 9.251091 -2.344628 5.1943865 4.6105266 2.4803894 -2.2865305 -10.000547 -7.0896254 -5.820893 7.224279 7.1527815 -5.592448 2.9133244 0.118713915 7.1155524 1.3542628 -0.25769582 1.742793 6.6886196 -3.2365246 2.664411 -5.294742 3.0355961 -0.22301129 1.6367234 6.8082485	Questin-2-olate is the conjugate base of questin arising from selective deprotonation of the 2-hydroxy group. It is a conjugate base of a questin.
17969016	0.919326 3.9478216 -1.053817 -2.2628639 0.38860735 -4.380728 -2.473769 2.5924578 0.3193022 1.0769243 5.504988 -4.329452 1.392176 5.1421843 2.834184 -0.2631157 1.6651641 -0.095070995 -5.858488 2.4671032 -2.9143212 -4.5840435 0.5920017 -3.3201454 -0.71185124 -0.7967411 0.0794846 4.6073 -1.8472338 -1.7595708 -1.4718337 -1.5006169 2.276855 2.367912 0.6381332 4.0545 -0.07203781 2.7042 0.49567786 0.69750965 -1.1932917 -1.1425166 0.11773051 -3.18988 0.29516697 0.67006844 5.2362585 -2.3068318 -0.2777315 2.53802 4.206213 -0.52831024 1.8582488 3.525948 -0.12509626 0.056758463 -1.5779464 -1.9775916 -2.9269242 0.008411117 0.31323862 -1.0547292 -0.30151412 -0.3174811 -0.12370843 0.61344504 1.5016787 2.9559639 -1.1850632 1.5851389 1.8642806 -2.426134 0.24134292 0.6155005 -1.5807515 -3.8478413 -1.8765838 3.6673098 6.5167103 1.9040385 0.17820811 -4.38331 -1.1075029 -0.11284817 0.74485964 -2.4078658 -0.7878481 -0.5539516 3.3989112 -0.051618766 -1.0272683 -1.9391116 -0.018058367 0.6626062 -0.38051713 2.2085433 2.3453937 -0.6134546 -3.0016813 0.44170815 -0.16154335 -2.814122 -3.6577575 -1.3493142 0.20755604 0.010394603 -0.25871807 -2.81347 3.0154803 -2.1518528 -4.502621 -0.5683383 -0.92399955 -0.29874444 2.4432445 -2.237666 -1.2959917 -1.4881265 0.67598766 3.703055 2.8296452 0.40466473 -3.8031068 -4.4542503 4.6182876 -2.772068 2.9549198 2.0872133 -2.1178792 1.3268017 -0.28334916 -1.6497675 -4.5444646 0.30790502 2.7797887 3.0572715 0.009835273 -4.1207113 3.9149623 3.20752 0.23474127 -1.3274235 -2.0041838 3.2373383 5.6626596 -2.838044 -0.6587002 3.6330216 -2.477835 0.024124645 3.741313 -2.0809054 -6.94475 -0.18535936 -0.6017684 1.2440593 3.304322 1.0938114 -1.1206137 -2.0150645 -2.3159573 0.72290486 -2.1879802 -1.0809647 3.0148122 -1.9731891 5.65759 3.9747138 -3.1291986 -4.0878925 0.9150279 1.7078339 3.7411199 -2.4770627 2.1215537 -0.862056 4.9587393 1.869947 -2.6401203 1.9348407 2.2932327 -1.1057634 -4.920231 -1.804187 0.61753184 -0.23986766 -4.192174 2.350197 0.13641019 0.80985296 3.6707094 2.133547 -0.5509918 -1.2492257 -5.953322 -0.4143846 1.6482289 -2.1768484 -0.955725 -1.1951075 -1.7418275 -4.8399987 2.8077538 2.501788 -0.70466 -0.9447751 0.7335393 -1.3006903 3.7489598 2.8326054 -2.0356443 4.0711446 -0.4744113 1.3501731 1.3440561 -1.7382051 -0.4777599 1.4197692 -0.30178976 -1.9665077 0.86086017 -3.3077593 -3.1140726 -0.9238415 -2.5277984 -1.788288 6.8613915 -3.170768 1.5577205 -4.101367 2.1056957 5.551509 1.106516 -0.21932101 -0.40751326 0.4739052 -2.80542 0.9733073 1.4410769 -0.57832783 1.4359832 -3.2084537 -2.6309524 0.3245901 1.4797711 -0.86927044 3.152458 0.45452973 -2.145553 2.300578 -0.35520026 4.3629417 3.1949096 -1.2086731 -3.6943445 -2.2012794 2.5581174 -4.179983 0.81808674 -4.0964746 1.2220608 -2.8141136 -1.1482244 2.1178827 -3.5422053 0.016658206 0.22972773 1.581207 1.528807 3.0284445 2.5588837 0.40835553 2.7189116 5.9823 5.303588 -2.744916 4.3825655 2.2682424 2.0591948 -0.8280037 -5.531339 -3.3176298 -3.636405 2.5311818 3.623027 -2.9506052 1.567463 -0.02590925 2.5039895 -0.027631529 3.276204 1.6486765 3.0543115 -2.3397675 2.5440636 -1.9153478 1.096337 -0.8022363 1.8339459 0.9708167	3-methyl-4-nitrocatechol is a nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 5 and 6. It is a member of catechols and a nitrotoluene.
643966	5.511961 17.42872 4.7530003 -10.876084 4.4806876 -22.187567 -1.9373056 12.036153 -0.6879397 7.697563 11.121608 -16.30245 -2.6823077 0.31585813 -1.488838 -6.5091724 2.3234506 6.9540005 -29.775503 7.48412 -14.662947 -14.063988 -5.883396 -22.644953 -11.692982 13.206585 1.1973305 17.740917 -9.674106 -11.520033 1.8083645 -7.111624 -0.4286161 14.641499 22.053864 9.044632 -8.268741 28.61588 -2.6663313 10.367348 -12.378292 -10.932655 -5.1369295 -8.342279 -22.261358 -0.12784596 -3.1613147 8.326908 -2.4859936 19.267967 19.73764 4.9190326 14.584996 10.28232 18.86822 -12.971049 0.7464504 0.9352524 -5.3852506 -8.286211 0.09796557 -23.129877 5.4515486 27.695932 5.8126936 2.528703 0.6959825 -0.51953465 8.6830635 -4.7977457 -0.46790075 1.5190538 -16.976763 14.695707 -2.470432 -0.62362635 -13.202529 16.796299 2.3879778 5.2832494 -14.35614 -8.540567 -2.3628285 11.650371 3.7729552 -0.7695396 14.359625 8.582429 25.606138 -13.197845 3.563098 8.622166 10.29671 -0.7959634 -1.3096108 -2.929079 13.589591 -2.0151403 13.291299 10.019145 16.640474 10.136752 -16.701895 -2.7916706 -12.206823 7.3254566 4.3944497 1.9833654 7.815323 19.823032 -13.2906065 9.592395 -12.14704 -1.8716139 10.26692 -4.185335 -5.115555 7.44801 16.38861 17.557104 24.849623 7.007228 -23.657719 -2.7196312 9.352223 -33.338753 22.450138 23.998102 -2.6765566 17.903069 20.21833 -7.4392486 -14.116128 16.596617 26.713644 -2.0221596 14.078872 3.6899972 31.218977 8.28134 -13.682313 1.8181255 0.14609206 9.698346 31.826519 -29.851639 -11.750294 29.003475 -21.774591 5.331642 14.7569065 3.2678826 -19.907904 4.7789 -10.101439 11.30798 23.524666 25.57941 36.27411 -5.986822 -25.956982 4.9831834 -18.851154 -11.966332 14.855294 -2.0204031 28.362017 18.401714 -16.56928 11.071177 15.0450735 22.863243 2.6237252 0.3757028 -5.631303 -1.8526964 31.49037 13.956291 -19.091148 -19.821012 -3.1862833 2.635511 -13.421374 2.351936 14.454863 5.8886714 1.0920494 -2.744454 9.636506 12.102239 8.106882 27.060995 -0.00567016 -0.32180834 -1.6290281 6.0105515 4.9726605 12.214031 4.548034 2.644181 -14.97016 -4.1037025 11.701341 13.822286 8.0131855 -9.237834 0.9228443 2.677919 3.0196729 10.838424 -5.4582233 -2.5063221 4.372394 -14.812677 -2.806545 2.9410467 -13.860271 -0.14724296 22.521349 -8.109005 -9.803201 5.932737 -9.818597 14.215964 -31.858208 -3.8227613 -13.446208 2.8102715 -8.747052 11.553281 2.785602 7.5600996 -10.445136 -7.154765 -0.9291165 1.6467395 28.151438 -1.4246926 -13.431025 -1.0155016 -2.7475162 -4.29883 5.106501 -5.554149 12.532951 4.271254 2.4105117 -8.127813 -5.111637 9.629154 11.596127 -1.174181 -5.049643 4.7581835 6.4900823 1.5937501 7.929029 -22.841597 -13.594205 -2.6234815 -1.0853257 -12.049921 1.2709907 -8.2971525 14.23481 -3.2845647 4.2727146 -10.314843 15.4483 -8.1555 -8.633197 -3.2342455 5.734605 -0.72326 11.922353 28.06818 -9.955121 -17.654877 15.005709 -3.160172 -3.3589573 -7.1171246 -8.116871 -4.9443064 18.92002 0.31638193 3.0851047 -7.9716406 13.77733 7.6977787 15.643254 -1.8713102 19.333858 -2.5926633 8.1929035 -19.873358 5.4592247 -1.5856738 12.646272 12.3032055	1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)(3-).
70678722	4.9533515 15.471458 5.830497 -15.261326 4.6741905 -23.069954 -3.439664 12.327655 -4.8193827 7.6856275 11.812655 -21.698124 -4.0980506 -1.1514893 -2.126496 -7.6664906 -2.8930187 5.582165 -30.844599 5.192149 -18.686384 -17.516434 -5.009554 -28.3455 -11.821148 18.67535 3.9375188 17.625587 -10.754111 -14.361796 3.254447 -10.374309 -1.118253 17.002424 22.458336 12.482463 -11.537222 30.922205 -6.2822957 15.911103 -12.597509 -17.311918 -4.00412 -5.3514824 -22.364632 0.8166833 -4.786576 10.148144 -3.187684 22.510342 20.146864 7.064469 15.941451 10.783887 19.6389 -13.982556 3.830353 3.427326 -2.3615406 -7.74594 -0.66696924 -26.896238 7.6339054 27.524048 8.550496 1.7602277 1.97573 -0.989992 2.9125147 -7.1487894 -0.21495634 0.1379312 -14.905521 14.153761 -4.868924 -0.32272947 -10.509991 14.953732 2.6882994 4.851437 -18.549414 -9.839414 -0.9285153 14.287882 6.2308416 -4.1124806 15.365547 9.370354 28.562195 -10.942956 4.4653397 9.052475 9.448629 -1.7993624 1.6054337 -0.25704196 8.321853 1.2814233 9.87422 14.832291 17.000002 11.843341 -17.06595 -3.8804173 -10.640477 7.707076 1.0339434 8.245513 7.9397097 19.795624 -15.360469 10.158062 -13.750787 -2.8803983 12.03399 -7.185153 -5.555258 10.330444 18.587656 22.33162 27.67363 9.658279 -24.91147 -2.3429127 9.638248 -35.454926 21.961449 27.965858 -4.390867 16.11681 23.51335 -8.388296 -14.378861 15.357584 25.471907 -4.722907 11.7732115 1.9251972 34.459694 2.529362 -16.128998 1.1196448 3.2139163 12.080517 33.518566 -32.503166 -11.965205 28.46723 -21.65558 3.7243316 12.722832 2.1524005 -19.75691 7.6917024 -9.198098 10.010045 22.23112 25.499884 36.20931 -3.8499267 -25.965858 5.6439247 -16.769896 -15.473497 17.63721 1.0265515 27.167118 18.213505 -14.55523 13.743854 11.569355 26.504814 1.2327187 -1.4031284 -6.8558154 -1.4359294 34.374725 18.55537 -25.49013 -29.167511 -3.1920629 3.2699664 -15.281497 3.8788717 14.9922085 6.4129996 0.51202357 -3.320807 13.841545 17.912521 8.544008 28.899645 -4.4968605 -0.649058 -1.3197842 6.919553 2.3312721 14.24153 7.889883 1.7910613 -13.294523 -2.590929 10.691283 12.659492 8.268939 -13.691518 0.04812832 2.5110083 3.9390423 7.041024 -3.4816105 -3.7323503 5.6313004 -15.741319 -4.4004097 3.8220315 -16.65018 -0.50117457 21.556768 -11.286403 -8.572467 8.129524 -8.638191 13.187547 -36.132538 -3.0298395 -14.714108 1.3485283 -11.89004 17.793222 -0.004548505 6.084942 -11.190456 -6.122816 1.9559975 -1.6381391 27.136143 0.59336084 -13.280702 0.14611284 -2.9282515 -7.297344 6.395567 -6.7597866 15.898361 8.401675 3.2214906 -9.162055 -8.249779 13.127912 13.432884 0.31109613 -4.0901804 10.794219 5.3742976 -0.70702505 10.493847 -22.238667 -15.41055 -3.1494389 1.1962972 -12.531858 0.23931822 -9.042424 13.391024 -1.1656914 5.645975 -10.347142 20.609295 -8.806573 -8.388264 -6.609851 0.66039765 1.858352 12.493212 28.810839 -9.43612 -14.71604 17.347706 -4.152661 -6.35279 -6.0088067 -6.8334446 -3.6136804 24.965302 3.0423193 -0.26591206 -3.6530547 16.905268 11.8610935 18.028126 1.7439654 21.70493 -5.006592 6.9448195 -22.785963 6.884297 -1.5584273 14.096326 12.479238	Ins-1-P-Cer(t18:0/2-OH-24:0)(1-) is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-24:0).
9033	0.84164345 0.75526494 -0.56390274 0.2648793 -1.0014193 0.8325043 -0.54475266 -0.22950807 -0.87824583 -0.08925363 0.30015287 -0.35453832 -0.13663326 0.64052653 -0.8613038 1.3427076 1.3549336 0.53855085 -0.027540952 0.81041265 -1.5011592 0.53802407 -0.15573993 -1.1650628 -0.5556135 0.27635324 -0.2358869 0.75706345 -0.4958385 0.9498702 0.15041602 0.96304506 1.3016356 0.81086713 0.48108748 -0.1547649 -0.3127528 -0.5963087 -0.042377517 -0.34806585 -0.5743371 0.00787811 0.13372272 -0.20252287 0.53345627 0.38224044 0.17082056 -0.529841 0.1092674 -0.20021689 -0.19995648 -0.27324224 0.10996242 -0.013503459 -0.3615834 0.6344862 0.46640238 0.37759885 -1.4172738 -0.010337938 0.31289953 0.31756723 0.07111237 0.86657655 0.020820998 -0.015457626 -0.5118292 1.0744036 0.23486447 -1.1463886 -0.20925976 1.5835178 -0.515029 -1.5264702 0.8915657 -0.80591047 0.13612022 1.365654 1.6873765 0.29931957 -0.14058554 -1.1010395 0.0013834536 1.0285547 1.1547511 -0.8515311 0.54790026 -0.42751384 2.382408 -1.1547832 0.2163423 -0.39887124 -0.7031828 0.51637 -1.1341206 1.5004047 -1.1514103 -0.65805626 -0.5802829 0.12325094 0.533776 -1.7570671 -1.313741 -0.96900773 1.616231 -0.106936 -0.52069485 -0.46648046 -0.71064544 1.5338566 -0.3286485 -0.42831475 0.12659022 0.12592636 1.4635298 -1.7137175 -0.4307101 -0.0384812 0.8425401 0.71819955 -0.43690485 -0.032695085 -1.8542922 -0.85385793 1.7583061 -1.6085484 2.0528202 0.3944367 0.53056276 1.4895787 0.46792746 0.11350735 -2.2836096 1.3596096 1.9033293 0.38897955 1.2148192 -0.026502825 0.33613288 1.1756703 -0.38284862 -0.7723939 0.7805821 1.8666757 0.1862814 -0.020900384 -0.495453 1.3008453 -0.2977741 0.5573985 -0.88532615 0.2836369 -0.8334543 -0.80807614 -0.21419984 -1.0118412 1.2066052 0.15647803 0.5997321 -0.9063428 -0.41233516 -0.33711293 -2.6455479 -0.21022636 -0.6018104 -0.96341383 1.1115748 0.28122178 0.3613428 -0.58081484 -1.2578871 -0.18347499 0.64959913 -0.94637084 0.58585507 -0.05432734 -0.8355124 1.1363184 0.0916487 0.8958786 0.22023886 0.41364574 -0.29604858 0.3406468 1.8566628 -0.7653794 0.38495156 -0.060637366 -0.09580839 -0.04029838 1.6571989 0.8537964 1.0849565 -1.0990276 -1.3203694 0.030623004 0.1962977 -0.40072528 -0.50615895 -0.1309991 0.9035928 -0.30883807 0.86209244 0.29187447 0.37772143 1.3975835 0.08171999 -0.055140946 -0.7964761 1.2048353 0.6772853 0.41161597 0.1404214 0.5142872 2.0146487 0.008781724 0.6530511 -1.5071797 -1.244044 0.33180285 1.5330733 -0.73209006 -1.0293137 -1.3330009 -0.4352127 -0.9020612 0.51647925 -0.92067075 -0.34456307 -0.13042994 -1.4259567 -0.09082165 0.8406061 -0.5363602 0.12957403 0.6465729 -0.018447414 0.86142 0.5075781 -0.24422947 0.6445186 -1.9753824 -1.2408776 0.6998139 -1.2907522 -0.32140422 1.1716598 0.91840565 -0.5756697 0.7313962 0.84444714 0.6838585 0.8556719 0.018410318 -1.3473883 0.9678268 1.4945372 -2.1360822 0.6097704 -0.8099836 -2.248898 0.17252883 -1.069793 0.80403113 -2.4489276 -0.7520563 -0.45977807 -0.19567336 1.1923738 0.763033 -0.17360571 0.30872113 -0.62639195 0.2249848 1.1720786 -1.5005237 -0.7810602 -0.5916965 -1.0716604 -0.5772969 -1.6984599 -0.9300426 -1.4912705 0.3942327 0.15685058 -1.4391134 -0.56379706 -0.27441248 0.714901 -0.38211724 0.06702566 -1.1157837 1.6386967 -0.09565544 0.046042923 -1.0211227 0.21871856 -0.6263494 -0.18624574 0.017545357	Aziridine is a saturated organic heteromonocyclic parent, a member of aziridines and an azacycloalkane. It has a role as an alkylating agent. It is a conjugate base of an aziridinium.
321	3.9626758 9.630633 -7.9804068 -5.912948 -8.315042 -3.78079 -0.642989 10.360789 1.9998984 -3.6071157 -2.627803 -14.08811 6.906243 28.551727 1.3763182 -7.108179 16.727024 2.6798818 -14.461633 5.936446 -9.090564 -10.130504 -3.0457563 -18.3325 -4.1864204 3.4748962 4.8095093 18.774736 -11.012333 -6.6513166 -9.240474 0.8179188 11.410381 14.1113615 5.1161766 17.112112 2.7730248 13.103547 -4.004602 7.070112 -0.75899935 -5.773414 5.3294954 -16.214539 -9.478918 3.3195882 8.958254 -4.0272145 4.843166 4.2283154 4.925488 -2.1384637 5.5370927 16.993511 1.7597941 -0.12217303 0.6293802 -11.429252 -3.0799413 1.7124481 0.4858662 -7.0923347 -1.9147156 13.587434 -3.1586697 0.10911289 -4.0873456 12.138685 4.1289535 -4.2010775 11.335364 2.5139732 -11.268279 -8.699647 -0.9542041 -8.541224 -7.7003193 12.904016 17.524504 12.61194 0.35346714 -16.01625 6.323822 7.7038336 -0.2999946 -3.2543063 0.99224824 5.8512735 8.055999 -11.013573 -8.536128 5.6418295 8.370519 -0.7275231 -3.4866176 10.507222 -1.6552056 -1.3564208 -4.3705263 1.8494897 2.3884366 -17.358948 -18.512165 -9.16799 -2.226303 3.478961 1.4996446 -5.3157473 2.4744132 3.8606024 -4.2347255 1.2468861 -13.157289 -8.163388 4.2637916 -10.557543 9.539915 -2.8500574 3.7427769 18.3065 9.933198 3.7742448 -15.372351 -10.676048 8.476313 -18.285221 15.346106 1.1934606 -3.1504033 12.417145 14.653666 -4.771359 -20.108355 -0.9058367 25.731834 3.2194839 1.1108127 4.438325 27.060953 17.895235 -11.155064 -5.1876464 -3.2836475 14.964106 11.594501 -16.504004 -6.314633 8.522634 -11.1252575 6.996199 4.713819 -1.3384938 -35.0969 -1.4141868 -5.7632723 -1.6531892 16.578009 12.088764 10.630919 -12.280916 -15.303552 8.881033 -10.180595 -14.143491 2.4477742 -8.858204 10.929233 11.576989 -0.4569424 4.0827856 -3.9297285 1.3622383 11.360815 -0.60300124 0.7399935 -1.666376 14.627282 11.645738 -2.8342564 2.4676645 14.405437 -6.406648 -10.665984 -3.8028274 13.574666 -6.544669 -13.580282 7.6355667 7.7636123 6.2514167 21.578346 15.387484 0.7128686 -7.3787327 -8.937077 4.939909 3.939362 -3.8294744 2.7211654 -5.9572263 -8.683277 -8.161397 8.747563 6.9800463 -6.447282 2.4983535 3.4075036 -5.185054 10.60424 6.0624986 1.1872091 14.76022 5.871217 -4.437519 14.5024 -5.9631805 -1.4592699 -4.1753016 5.1450553 -0.5014102 -1.8141968 -5.7153254 -14.236931 7.7427235 -22.001804 -7.55357 8.953032 -5.7296486 0.39522702 -11.71171 5.9255304 6.8285155 1.107203 -11.560687 3.3742805 0.5745679 12.295683 0.61257917 4.1939774 1.0214546 9.267386 -10.928071 -12.683671 -0.66865885 -0.22324565 -8.436466 9.301548 5.1724925 -2.596884 1.3829348 15.024334 6.3758054 -2.4855382 2.2549393 -5.480251 -0.99281734 18.471546 -12.185932 -0.41365978 -14.285888 3.9555807 -13.153907 -9.263784 7.25169 -17.120987 9.789462 3.9402225 -6.4269304 4.566662 0.5374889 -3.6346788 5.5709295 13.597299 16.74762 6.495931 -4.86899 -0.110864654 5.1416564 -7.452718 -11.775734 -19.521051 -5.247168 -8.149878 -1.0560017 7.882688 -10.363647 1.0230643 0.06123121 17.710218 -7.5587177 9.8966055 -0.6326589 17.518755 -6.23483 -2.07594 -10.03783 3.2910357 -0.48939076 9.036787 5.801951	Coproporphyrinogen III is a coproporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a coproporphyrinogen III(4-).
24779490	3.0862854 6.6601977 3.4312568 -6.722102 5.476149 -7.7613544 -2.1315382 5.697874 -3.7668288 3.749963 9.308878 -8.856905 0.8519902 1.7766579 -0.62431675 -5.492181 -2.2017012 4.451035 -14.649028 1.9747084 -6.4793086 -7.1060386 -1.6940379 -10.555826 -6.0967927 7.5509048 -1.0784262 10.790436 -6.1169987 -8.733718 0.22601439 -6.355831 -2.6299222 5.6791825 9.4825945 7.354557 -4.473011 17.305418 -1.26412 6.078036 -4.931769 -7.324557 -3.078435 -4.9996257 -12.656815 1.3400052 1.6064291 1.7213889 -0.40906155 4.441685 10.315505 0.951953 7.9134407 2.8067997 8.431442 -8.48141 1.7169195 -1.5671458 -3.203126 -5.798252 -0.5857769 -11.395842 4.360504 12.47 3.989796 2.388338 1.427895 -2.5498295 5.610085 -3.184333 -1.0664785 1.6832354 -6.794842 6.876576 -1.2583139 2.0940604 -6.5302877 6.376858 1.6763923 4.4577394 -6.337164 -2.0739872 -1.1130685 5.4012485 1.4286375 -0.41016477 7.3602614 5.5324745 14.170553 -4.5357404 -0.3298328 5.151505 6.8062725 -2.1139376 -2.4801807 1.5441829 6.3421893 -0.25322008 6.69402 7.0189896 7.2981477 5.413015 -4.3253527 -1.0494843 -11.950677 3.0225773 1.8131039 -2.5790122 5.319946 12.623218 -7.9228053 2.3666549 -10.459728 -1.8354683 6.3586845 4.6638393 -2.7467399 3.1957762 6.125029 7.941085 13.790333 2.2603147 -10.619301 0.13139138 4.314525 -21.25797 12.849315 15.067024 1.6570021 9.884396 11.149428 -6.593876 -6.7958603 6.1962085 9.311059 0.644272 6.1718025 2.970751 17.22873 1.9853909 -7.59781 1.7804546 0.19397148 4.94345 15.720711 -15.895521 -2.3063023 15.047525 -10.118752 2.0662286 5.9247365 1.1469343 -12.282524 1.7432529 -5.739091 6.0312066 6.468762 13.335251 18.004019 -2.0377 -10.038721 4.6293797 -8.745579 -8.294289 9.750119 -1.7604614 8.154116 10.604421 -6.5458527 8.964381 9.041716 12.921413 0.45619538 1.6574107 -2.8496993 -1.484274 19.87319 6.427304 -10.122694 -13.520414 1.0441215 2.2315202 -6.666734 -3.0959857 7.5990257 4.06047 -3.9599826 2.612496 4.1772366 7.4886694 6.7188554 16.533571 -1.6482983 -1.7508783 -1.1130693 0.33686587 1.6622323 6.9843354 2.8364456 1.8101363 -8.920779 -2.3344777 4.443493 4.6582937 5.4037576 -3.853724 0.5726112 -0.34618986 2.2195182 4.2849154 -5.203832 -2.1717243 2.1475973 -7.630625 -3.3795137 1.7790594 -5.7690606 2.1212695 12.896143 -3.084147 -3.9086945 5.671239 -5.865477 4.4459567 -17.454296 -1.7545407 -6.492829 0.4448647 -3.7826684 5.6839013 3.7589936 5.365529 -5.8739 -6.887162 3.4449716 0.63882643 13.322538 -0.61837286 -7.2046437 0.29904717 -0.17311145 -1.2397667 4.301401 -5.01447 6.1876664 2.2076433 1.1128763 -1.3231682 -2.1428447 6.6057887 4.3880005 2.7658892 0.9334294 0.44959366 1.975913 -1.718883 5.130988 -8.679545 -6.237698 -4.7590413 3.5743687 -6.3552957 0.48419785 -6.1415496 10.870925 -0.6301085 1.1455168 -6.033845 7.9256315 -4.3527155 -5.4536333 -1.4496125 4.9209714 1.2097301 6.2091823 13.121453 -3.3045957 -8.267595 6.4905643 -4.0621357 -1.6430457 -3.4437613 -5.599292 -1.578235 9.324655 2.221123 3.9669945 -3.1584148 5.556196 2.5399308 10.741562 3.635398 7.6531157 -3.867706 6.7384257 -10.197748 -0.80419576 3.724391 5.525684 7.3344812	2-tetradecanoyl-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl). It has a role as a plant metabolite and a human metabolite. It is a lysophosphatidylcholine 14:0 and a 2-acyl-sn-glycero-3-phosphocholine.
10129879	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Potassium-39 atom is the stable isotope of potassium with relative atomic mass 38.963707, 93.3 atom percent natural abundance and nuclear spin 3/2.
1978	-0.5736687 5.5223827 -0.61910546 -7.2725797 -0.0010530762 -4.9573636 -4.4221554 3.4549253 -4.2360363 1.1449602 7.0444593 -7.1009617 1.161156 0.6997463 1.6435971 -3.3278306 0.70310956 -0.51824665 -10.508669 3.2166913 -6.118335 -5.3161864 -0.70185715 -8.02559 -1.4609671 0.8532796 2.7728686 7.721434 -4.1798024 -7.113848 1.3835746 -4.181917 -0.66331416 6.091515 2.5415673 6.660122 0.64999664 5.7113023 -0.7889364 3.2466168 -2.739623 0.8712882 -1.8326645 -5.970025 -3.9594746 -1.8109877 3.8466215 -0.8354253 -0.51790315 7.6174254 7.585315 1.7657325 3.549385 4.1550016 2.3950362 -1.7456555 2.40683 -0.7239588 -2.588421 -3.1686952 0.31293103 -3.9209256 3.175076 5.991291 -1.0326304 1.660303 4.4410896 -0.44771537 1.2786579 2.4478745 1.3234624 3.7479208 -7.2349358 1.6778983 -4.0499773 0.29201174 -5.4993844 4.123443 5.67561 7.6863666 -3.4725335 -2.4540868 -0.97308815 4.324751 2.2524605 -3.671078 0.23838189 0.82647717 10.431238 -2.48699 -2.780582 -1.7545621 -0.29413268 3.2085924 1.7790874 4.179227 2.918728 0.18603176 -2.5203805 1.9984336 1.663072 -2.4090683 -5.2046075 -2.615079 -0.410797 -0.15712054 -2.5948124 -3.5054345 -0.3478009 5.273578 -4.7276406 -4.480513 -7.7972474 -0.2577008 3.3700285 -1.5524095 1.0318325 4.726568 0.45546332 6.3623605 3.6963902 -1.0420747 -3.1942608 -0.7159657 5.2760353 -7.955435 9.16971 8.555415 -1.8167986 3.4904785 8.500899 -1.0880365 -8.306304 5.6992416 5.839611 -0.15322149 -3.7784104 -0.9135272 9.492309 4.2328243 -3.7140813 -3.4036522 -2.6358905 3.8587253 8.34455 -12.873995 -1.9165354 4.221817 -6.1058054 1.8990325 3.6049035 -1.7021083 -10.4657545 4.0294785 -0.48596588 -1.4258355 5.040144 3.8673546 6.1509204 -6.3933454 -6.5348167 -0.62624705 -4.8241963 -5.6074953 6.5032926 -3.5098233 7.8157926 5.72175 -5.4078894 -0.36502272 0.13959031 4.2081017 3.4336808 -0.44560945 0.035445526 -2.52338 7.876625 6.069181 -8.103977 -6.812093 4.8346076 -0.16505167 -5.4672146 2.5155187 4.929774 2.2785003 -4.363965 4.2325616 0.21149518 4.369638 3.7802684 3.8222263 0.08727665 -2.2416732 -1.5261364 -1.8912129 2.195667 2.466526 1.5422894 -0.8512568 -1.577333 -4.2551703 1.6401526 4.472636 -1.7160492 -1.0848733 0.004721135 -0.51121044 3.0263655 2.6960657 -1.5421065 2.6812968 1.831842 -0.8506068 2.8853645 2.6901295 -4.0908446 1.1903567 2.4138892 -0.72211003 1.9858736 -0.00077712536 -6.933634 1.396095 -10.523533 2.2518275 2.692237 1.1801686 -2.7786534 1.2702338 0.6271488 7.043305 -3.4403656 -6.3483887 2.079628 1.2100682 3.085054 -0.14696251 -1.1823173 -1.5058916 1.6490828 0.96591973 1.9328308 -2.4955134 3.0504344 -0.99276114 1.368592 -0.42972475 -3.3172426 4.34266 4.438704 4.3223004 3.8051765 0.6379783 -4.987882 -2.3651714 4.900197 -2.4997933 0.68481874 -3.2786481 1.7345874 -4.343214 -2.8754802 0.9528349 -1.0435264 2.718231 0.5025995 0.84213233 4.7166386 -0.7998794 1.5326766 -3.2961302 0.85402876 4.567524 8.550397 -1.1805006 0.5458057 1.9532156 3.0469236 0.27210152 -7.682419 -2.2613134 -2.344663 4.2623935 8.169049 -0.4762964 1.8569967 0.08226687 6.2660384 -0.88390815 6.611506 0.37310928 8.05382 -5.6714177 0.5087284 -8.58779 -0.23431426 1.4211996 1.5332052 4.630712	Acebutolol is an ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and a sympathomimetic agent. It is a member of ethanolamines, a propanolamine, a secondary amino compound, an ether, a monocarboxylic acid amide and an aromatic amide. It is a conjugate base of an acebutolol(1+).
86289760	0.41580632 6.877642 -0.88782346 -3.7800164 1.2012402 -11.04225 -4.508604 4.676779 0.3568415 3.0137165 2.7886615 -5.1016383 -0.7255857 5.241158 2.9360495 -1.8635995 4.585032 2.0163789 -15.961943 6.8021474 -6.026141 -8.119861 -2.8163497 -9.900867 -4.7634754 1.5596794 -0.16231562 10.293312 -3.8188987 -6.6226177 -1.4319574 -3.2525227 2.205089 6.2199454 8.547805 4.9110823 -1.4000051 12.303981 -2.002256 3.912741 -5.879047 0.799517 1.5072327 -2.6641598 -6.143869 -3.2571132 2.3110714 1.4372302 -0.19738016 9.650371 8.019977 -0.8073436 6.6166806 3.5089192 4.882347 -4.5419183 -2.8761613 -1.6721346 -3.3272672 -0.76003206 -1.1401002 -5.1471586 -0.16723578 9.353211 -1.7622658 1.7046549 -0.6201223 1.0677037 2.6861746 -2.5004005 -0.6058569 4.156875 -6.717729 4.6458845 -1.4999751 -2.1319153 -10.145192 8.829418 3.3408453 8.524885 -5.9538293 -4.7741265 1.1360828 5.0846195 0.13751283 -3.2572818 3.691866 -0.01759699 10.679576 -4.9500375 -1.194029 1.2294103 1.7933148 2.1650102 -0.61667585 -1.313775 2.484718 -2.0338416 -2.2984385 -0.51411444 2.1091027 -1.0762615 -8.487078 -3.9115899 2.5953503 4.1027665 0.46927935 -6.563849 0.8690234 7.873134 -4.078027 -0.4357763 -4.5457025 -0.77092993 9.135056 -5.6484785 2.504905 4.425294 6.0127144 8.981936 7.4350624 1.2402824 -10.377728 -2.5407376 7.9192433 -16.515089 11.333273 8.142284 -2.6878073 5.990067 9.272418 -3.0752885 -11.32247 8.657667 12.708772 3.1199572 1.7921156 -3.6663146 10.053372 9.750297 -6.5060267 0.3037279 -0.8144864 5.7560134 16.199995 -11.268367 -5.5561686 10.682944 -10.882975 4.0847626 8.56272 0.5006728 -12.732675 2.079656 -3.1201503 3.4048605 11.216002 6.9416456 13.011567 -7.2020893 -12.020919 1.5314782 -6.8841953 -5.08854 5.634331 -3.9221146 15.671204 9.464784 -8.420418 1.020302 3.3718894 5.917398 4.3534718 -0.4826882 0.50541174 -2.5235276 11.072525 6.752666 -8.04138 -6.6670294 4.8118453 -0.76537836 -8.263696 0.3680988 6.9288797 0.12138256 -6.390654 0.11866298 1.6244285 3.6887045 9.570724 6.271692 -0.4052295 -0.85879195 -3.470925 2.1031826 4.794214 3.2244308 1.9040802 0.8624531 -3.9712906 -6.492907 5.379835 7.8312793 2.1521208 -2.107421 1.6995869 -0.17387474 3.5554183 5.9455123 -1.3750093 2.7309577 -0.33949113 -6.6915655 4.0834165 2.737309 -5.383025 -0.48398462 3.383279 -4.6098924 -0.8102079 -1.1990159 -6.330433 2.8551562 -13.922111 -1.7776659 -3.2829046 0.72415125 0.89487785 1.7228563 1.9238119 5.492748 -0.30131474 -2.464621 -2.4890232 1.444981 8.588477 0.5043845 -5.2949414 -1.9919863 -0.083836555 -4.5706434 -1.818592 -0.4006395 3.2672288 -2.2990515 3.342609 -1.7679368 -4.6478133 2.6446934 6.5727444 3.538786 -1.258486 0.72230756 -1.8944608 2.0809624 5.4668846 -12.0397215 -2.329277 -3.9017248 -2.7626953 -4.940209 -4.35627 -1.9741346 -1.7364975 -2.5892491 1.176296 -2.1806931 5.983643 -0.6660102 -1.0035692 -1.9557863 3.4876359 6.7037587 10.338751 4.022814 0.002344965 -2.8624072 1.9787405 -2.2102473 -6.116681 -7.175197 -3.0791633 2.5445483 5.8102007 -5.615249 1.2361944 -2.8893502 8.616304 0.74189675 5.9401135 -1.0383823 12.283405 -2.113569 3.2868009 -9.248452 2.6315804 -1.8581884 4.876966 6.971344	Icos#10 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 9-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 9-hydroxynonanoic acid and an oscr#10.
6857777	3.6264203 12.474753 1.6414233 0.99167454 2.9896452 -15.798766 1.9966218 9.232468 9.759943 2.9027858 7.0282707 -6.4175134 -4.2218685 10.344076 1.3627013 -5.1868334 2.2654529 -0.034471072 -17.966648 9.301738 -10.504601 -10.615139 -10.908156 -3.5332756 -9.178674 1.2480687 -1.8472985 7.037245 -3.4939537 -7.442154 -2.4842954 -1.2161156 3.2640698 5.9087524 12.556767 2.8704462 2.9605975 6.790515 -1.7992204 -1.5141913 -7.219139 4.3893266 -1.8272015 -5.4926805 -7.985854 2.3327734 4.9808555 0.49172598 -1.5211143 0.9578071 14.059283 -3.4523036 6.34107 4.691512 10.221863 -4.699439 -3.2542505 -3.655827 -8.95556 -3.4260516 3.3908663 -3.2733538 3.6299639 5.103718 -2.5187922 2.1156845 3.0521712 2.6212301 5.039166 -3.5166354 2.9588938 4.9183726 -10.4241705 4.1695447 -0.58359426 -1.3716819 -12.5449095 6.93163 2.3866923 3.1862447 -2.4761293 -9.158054 -0.9368585 -0.11045979 -2.5582793 -1.1823704 10.760703 6.097144 7.212867 -4.489879 -2.1161377 -1.8562038 3.0932083 0.6266619 -6.9646444 0.79240453 10.393128 -1.7331358 3.9976668 -0.7786731 5.567703 4.4736414 -11.092881 -1.5293318 1.6556493 -1.963953 3.1150017 -2.9466877 3.988861 10.270386 -9.403983 -3.6649036 -1.9073116 -0.5184025 12.996725 0.37020564 -1.3510976 -3.977319 9.112702 4.949683 11.314792 -1.362354 -18.005566 -1.499578 6.567782 -13.939371 15.51468 9.832005 -0.10183722 11.50763 4.375242 2.6582577 -11.394063 9.4789505 17.968304 2.3872557 11.073993 0.47110498 12.199893 10.671765 1.5642371 -2.579005 1.1260531 6.365379 17.941927 -6.3461504 -0.7245917 16.68066 -9.550051 1.0538814 10.3073435 3.3691633 -17.140732 -2.665182 0.2474961 5.107122 12.489271 10.134534 10.181797 -4.9862933 -6.538181 2.3274734 -14.817851 -2.895161 4.8428063 -8.605663 18.742296 4.167514 -11.405249 -2.3410902 6.846078 7.669079 7.7279263 -5.593675 -1.7116742 -3.9299576 13.54947 4.9995527 7.255615 2.913615 -4.61445 1.5879748 -6.5410457 -2.727413 2.8937125 -3.8318996 1.1479316 -3.0987618 1.7738879 -4.603183 7.8573585 7.465006 3.674812 0.35022032 -5.70785 4.6508055 4.5687423 -3.6298673 -6.5025873 -0.45212018 -7.1591206 -6.904067 6.6165586 10.990358 7.310249 5.32804 0.31866106 -2.1835907 7.1205277 9.081632 2.1358109 -0.6842873 -3.9558146 2.9174893 -3.4739308 3.2000375 -0.34545395 4.400299 7.9037066 -2.3698306 -4.4588084 -8.304991 -4.01926 2.92085 -4.980693 -9.265489 -4.194078 -2.9527907 1.1756998 -3.602514 -0.020744666 6.696404 1.2655523 1.5591427 -3.3813295 -3.4048061 9.569197 -3.4107707 -4.1577153 -3.8990479 3.1420813 -4.3280425 -3.8915305 -4.3386707 8.257589 -1.2414495 2.1450675 -2.2695932 0.07944566 -1.6198497 5.7994876 4.086501 2.127013 1.8606645 1.7998122 7.785098 -0.9483911 -11.268798 -4.1990056 0.68896246 -1.7815496 -2.0567617 -0.8550322 -0.7837573 2.4600708 -4.36747 1.4884053 0.9726381 2.9588366 -2.299096 1.8630944 3.8506944 6.0379105 -4.00016 12.775226 8.29765 2.784112 -9.293334 0.9596757 4.10044 3.861701 -8.702454 -7.9059668 -0.093575835 6.8423567 -8.326656 -1.4838672 -6.724418 4.733999 -0.04056102 3.8964915 -2.1811483 10.603963 -5.691656 3.3301868 -6.3387313 -6.3525295 1.7685419 4.0908 6.0121326	UTP(3-) is trianion of UTP arising from deprotonation of three of the OH groups from the triphosphate moiety. It is a conjugate base of an UTP.
16219987	4.8434954 9.333091 -4.282218 -0.88966644 -2.057571 -7.973238 -12.943528 0.39190122 1.1743838 5.5668125 3.9568987 -5.42265 -2.309772 12.858719 1.2859199 2.74126 9.126461 1.9833531 -5.3399305 6.8010464 -4.058466 -1.0975511 -10.122082 -4.0771823 -5.398627 -0.09574792 -0.6053387 12.322989 -2.7534077 -4.022886 1.7308052 -2.5422633 1.2756584 4.7492123 5.3323865 -2.103127 1.6626806 3.9324012 -6.0985837 -2.5707073 -6.188657 3.5942729 10.267402 1.2737774 -1.0319043 -6.3592377 5.448233 -4.7134767 -2.2734027 -0.10129644 6.4518785 -6.729603 3.761181 -1.3979106 -2.4179902 1.2453444 -2.7108893 1.4781036 -4.957399 -0.96848285 4.5908785 -3.07972 -6.026395 9.014936 -0.9018791 -3.1135194 -1.1346848 3.3738744 -0.72091246 -0.035080202 -3.0520763 2.2362401 0.63251096 0.17063563 4.0676994 -4.672331 -3.4887526 10.519362 8.08657 7.574586 -0.115400165 -3.6243358 1.5749415 7.136323 -1.2030523 -7.0279393 4.7159185 -3.9583585 13.499298 -6.79102 0.25718257 -2.9060884 -2.2558002 0.79375595 -6.353346 4.6866374 -3.7337818 -1.0642637 -6.9271297 -1.2365209 -1.102952 -6.4891577 -8.612526 0.60996866 7.4532833 3.953619 -0.89341015 -8.205591 -4.579873 6.902849 -1.5957766 -1.0092952 2.1134417 -1.4519582 12.580646 -6.3436365 -0.87074375 1.1818844 6.243181 5.1539598 0.6094859 0.72794455 -6.018622 -0.03028962 9.914625 -10.484167 9.727685 5.780463 -1.2765902 6.30179 2.616227 0.113488115 -10.306647 4.6377583 11.354553 3.824446 4.437262 1.1825182 2.555247 7.3216743 -2.193038 0.66406137 4.111628 2.2587843 5.318848 -1.016786 -5.515667 7.8922396 -4.3990674 2.1577902 4.89285 -3.5585582 -6.9132433 -0.45811832 0.9366938 -0.58712876 4.90826 3.602627 4.0415344 -3.1056404 -7.5586996 -1.0391446 -10.142078 -2.5968795 -5.768191 -4.3133225 13.68197 3.549955 -7.0397825 -5.4389687 -1.5765228 -0.8043833 7.1582084 -0.22435421 0.9987174 -2.157493 0.16895267 7.030771 -4.5782857 6.6529555 1.5701352 3.5251327 -7.3386865 -4.217997 4.4977655 -2.8622143 -2.52112 2.6444056 -0.8268427 2.3283846 9.405566 -0.94060326 2.1499379 -2.1695063 -2.8350246 3.2816598 4.35705 -1.8146954 2.1215184 4.323738 6.087769 -5.9411526 2.380151 4.818074 7.6787944 4.7825303 4.4795594 -5.233445 3.39001 5.755995 3.062082 0.5374214 -2.0701191 -1.154476 0.6545521 2.9457192 1.4399233 -2.6930523 -3.6473663 -2.5612588 7.5097475 -12.217767 -2.972634 -4.4703274 -4.4715633 -6.6832137 0.8083897 -4.2790823 1.4298221 -0.3264972 3.7136846 2.6209393 7.2465124 0.57570124 1.0957894 3.2424023 -0.7896794 3.138514 -1.0315198 -3.5338132 -3.1904583 -9.79807 -8.6998825 2.3646524 -3.5538983 -3.2597318 3.4879117 4.0676126 -3.3479156 -3.7775412 6.364215 7.965348 2.879507 -1.4360621 -2.2379801 3.9399488 4.3075542 -6.0240116 -1.3654497 -3.7488363 -3.4466252 -0.8362632 -6.24735 0.29102886 -8.7067995 -5.6540704 -2.0451849 -0.7605859 2.4948628 3.140727 1.3185759 -2.754977 -2.3311467 9.814203 11.533091 -3.8872168 1.171868 0.6260706 -6.9513855 -4.3523707 -11.325154 -5.653662 -5.647242 4.385267 2.0397854 -7.842214 -5.8872995 -0.8378408 5.133225 0.58518374 -0.18250562 -0.7479833 14.125489 -1.3930789 2.4272082 -8.913195 2.9511342 -3.6375227 0.7597463 6.2328296	Strychnine hydrochloride is a hydrochloride obtained by combining strychnine with one molar equivalent of hydrogen chloride. It has a role as an avicide, a cholinergic antagonist, a glycine receptor antagonist, a rodenticide and a neurotransmitter agent. It is a hydrochloride and an organoammonium salt. It contains a strychnine(1+).
443290	-0.62708306 2.7116096 -0.6157733 -0.6017208 -1.610721 -5.6279397 -3.2834208 1.6166244 1.9186294 3.987453 -1.6433725 -2.4713411 -0.23603386 4.175376 2.7455142 -0.55680513 2.575618 -0.7946017 -5.6962457 3.5495114 -2.9706442 -5.7704916 -2.3749604 -3.6419594 -1.6029665 1.9423473 0.7480783 3.40243 -1.134971 -3.351873 -1.3618838 -1.4012917 1.9284977 3.5345302 3.178324 2.1431823 0.041779358 4.210492 -0.4924238 2.8415744 -3.1097968 0.8616402 2.9110627 -0.6250547 -1.3810663 -0.87106395 1.2199012 -0.9347049 -1.8568043 4.336062 3.9463787 -0.8457478 4.117067 0.6667462 3.1073387 1.0437118 -1.4315174 -0.21944584 -0.6105617 -0.5297152 2.455336 -4.9204636 -0.9499432 3.4427016 -1.4132379 -0.17194062 0.012488626 3.7621238 -0.24671751 -1.925504 1.7309202 3.491024 -3.792355 0.4083539 -0.36931086 -2.7246633 -2.4980059 2.8565803 1.2697723 2.996976 -1.3722543 -2.567846 1.2229788 1.0260028 1.2435846 -2.102784 2.0557778 0.75437176 3.417405 -1.6046392 -0.12998042 1.0764321 1.7498193 1.1371142 -0.5192594 -0.63381165 0.827796 0.10353424 -2.721226 -1.8560033 1.2045065 -1.2683828 -5.1475763 -1.4666466 3.0034952 -0.095061384 0.51427674 -0.79425615 -0.09723578 0.41414633 -1.2753788 0.25290492 -1.7316369 -0.8304758 3.3840117 -2.223721 1.6013272 1.0499022 2.9434903 2.86591 3.219886 -0.52663594 -3.671035 -2.1815176 2.1090975 -4.6656523 4.639484 2.964081 -3.059944 2.286401 3.68671 2.6511738 -3.6856666 1.699429 6.728659 2.5473082 0.83432 0.20636481 5.679062 4.2060976 -1.7591586 0.3625492 -0.2814008 1.822973 5.608908 -4.9797683 -2.2127075 2.230718 -3.6557481 2.026698 3.5811055 -2.4492078 -6.746953 0.97312856 -0.9343605 1.627222 5.898598 2.8274317 4.4120946 -1.7314487 -5.34856 1.4489553 -1.378165 -1.6365571 1.6271937 -2.010058 6.398809 2.0464942 -4.6307425 -0.10721228 1.4250754 2.323469 2.8575032 0.6824338 0.6043891 -0.5582223 3.227274 2.7816153 -0.9922197 0.16065642 1.5142549 -0.80365705 -4.5270805 -1.1001879 2.6398797 -1.8662875 -3.9607317 0.45719326 0.27607536 1.2296647 4.1779037 2.4605045 0.2765512 0.78805614 -0.99866796 1.5122056 2.7037945 0.62096184 1.3602228 0.632554 -1.9869564 -3.4507637 1.6730092 4.180146 -0.39238736 -0.3623256 1.8512325 -1.3296611 2.8567133 2.691724 0.9956713 2.468802 -0.06157195 -2.2408066 0.3563208 -0.03989333 -3.50951 -0.21508439 2.8938985 -4.28448 -0.6777018 -1.4377506 -2.2339647 3.3763175 -3.45049 -2.573734 -1.55028 1.5575907 0.03761051 -1.1191138 2.0602021 2.1759298 0.9971255 -2.1685305 -0.6876145 0.28994828 4.2601404 -0.21278518 -2.201465 -1.7140622 -2.429711 -1.097837 -2.482194 0.89983284 1.5603408 -2.462551 -0.11133784 -0.7519742 -2.5895388 -3.0383682 2.715411 1.569812 -2.37326 2.1754606 1.7053322 0.9993554 3.4761925 -3.7113168 -1.0828975 0.15547228 -2.3104196 -1.9950372 -1.6785463 -0.3818349 -2.1871936 -0.8884413 2.050016 -1.6764636 0.25674492 0.2941093 -0.124745786 1.3388937 0.44115898 2.3780947 2.6190362 1.1459502 -0.07912822 -0.114468046 0.073118806 0.21813273 -2.556946 -0.40172315 0.9605957 0.03604804 2.87797 -3.1944063 -1.0706444 -0.73950756 2.3284101 1.6297112 0.5870154 -1.1959257 4.892752 -0.5358505 -0.35643822 -4.956371 2.6945746 -1.7333356 2.1166 3.056523	3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.
70678902	3.8466434 11.703226 6.298659 -12.299526 2.90995 -16.576723 -5.6842127 8.603909 -3.8373437 7.610957 10.126569 -14.36158 -0.48786798 -2.6290128 -0.9492141 -7.855592 1.6977944 7.6596274 -25.743488 3.032008 -9.847054 -10.321593 -2.3978941 -23.123104 -8.675829 12.625431 1.2692492 17.19951 -9.63611 -11.9983225 2.561198 -9.304427 -1.6809541 12.899479 20.008247 9.743376 -9.99356 26.911985 -1.7538782 11.813271 -8.759736 -13.739992 -2.424406 -4.987867 -18.13161 0.09784149 -4.5678616 9.231456 -2.1900284 19.746994 15.490666 6.0628953 13.872929 8.952736 14.061907 -12.0208845 0.84235203 1.1318303 -0.7851963 -5.939521 -2.1716537 -21.376913 1.2652643 23.519693 7.577515 1.225276 1.0693593 -1.2939322 7.5998898 -7.233439 0.3347069 -0.19232205 -11.856065 12.075484 -3.8267636 -1.3707204 -9.532426 16.149418 2.2049468 4.3523183 -14.436084 -5.4545307 -1.1037023 13.279891 5.9390607 -0.64817667 9.765908 7.3550644 23.966888 -13.756189 4.770272 9.780111 10.555795 -1.4038666 0.3269415 -4.5012865 7.448394 0.7600946 10.028353 10.453649 12.911889 7.079921 -13.874474 -1.5293963 -12.35674 10.640521 3.262678 1.8428646 6.505094 17.155844 -9.817744 10.794935 -12.663493 -4.426026 7.4166026 -3.3270502 -6.7096744 8.878208 15.03765 18.033648 24.369125 6.548628 -14.244839 -3.127037 9.958599 -34.895958 19.020605 22.705246 -2.9681592 15.937661 19.180082 -10.532593 -11.170309 13.67238 21.92488 -2.0994003 9.395757 4.5480456 28.429235 6.5766544 -15.368175 1.9981103 1.847044 8.886236 27.922478 -29.42349 -11.698154 24.857529 -19.877201 3.3779306 9.201081 1.8397484 -15.815571 6.13855 -9.062425 9.36549 17.157743 22.285725 34.40578 -4.4191394 -26.108604 4.8972316 -12.286351 -13.54757 15.78785 0.7475721 22.205914 19.396385 -12.726636 13.514596 11.570656 19.241917 -0.010393958 1.1390073 -5.5546365 -0.39433295 28.59002 13.064322 -22.058819 -21.629944 -2.0477667 3.470158 -12.52488 2.838067 12.799896 6.340779 -2.1172023 -1.855999 9.943588 14.194846 6.241545 25.210566 -2.891586 1.4192989 -0.09710935 5.103522 4.2160873 12.956692 9.720225 4.2284994 -11.548407 -1.389057 8.258497 11.468376 5.4813237 -13.110087 0.24366158 0.5695606 0.08707072 5.299939 -7.7121577 -2.232681 6.1461506 -18.333385 -1.592113 1.5113792 -11.55547 -4.046358 18.879705 -8.776737 -7.0423803 11.004014 -10.280313 12.858034 -33.172913 0.9383124 -13.327126 1.9034226 -9.17795 13.220646 3.0228913 4.9924636 -7.7759185 -9.16341 1.2517303 2.2034228 26.200167 -0.23447002 -14.420661 -2.2573538 -3.6378593 -5.7231274 5.332786 -5.347346 8.749793 6.93569 4.2012854 -6.5620008 -7.2970595 13.868088 12.010066 -0.6971541 -5.321335 4.087801 7.1372595 -1.7606603 11.584047 -19.239624 -14.558547 -5.763245 0.7904416 -12.642742 0.44990417 -8.018334 11.359109 -2.4595447 4.0914497 -8.867399 16.672184 -6.8845897 -9.2431965 -5.9535394 3.077308 5.1454954 8.146764 27.739325 -7.468744 -10.636089 16.152061 -4.5122633 -8.427698 -2.1090648 -5.256432 -4.1828337 19.263134 5.399696 0.8804168 -6.733963 16.078022 11.669618 16.003565 2.6387143 18.729053 -1.2884815 9.818937 -17.333986 8.846557 -2.509151 9.7764 10.729763	1-palmitoyl-2-cis-vaccenoyl-3-alpha-D-galactosyl-sn-glycerol is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively.
71768073	1.4640819 4.0914516 -2.4362364 -1.5963994 -0.98160154 -6.709959 -4.2366724 1.4854531 2.3456995 2.5998366 3.3629785 -5.543545 -2.4201431 9.4831 3.220671 0.53115827 6.930806 0.005497955 -12.127501 5.425872 -3.9654634 -8.338601 -4.8329363 -3.6880262 -2.6610954 1.4493418 -0.50610876 9.590489 -0.793628 -1.8056116 2.6965187 -1.5176765 2.4842937 5.0139813 5.7202735 1.1153966 -0.38078544 2.8485937 -1.7610923 -2.9770908 -4.848818 2.234422 2.389574 -2.7505114 1.3578713 -3.5808024 4.802145 -2.427397 1.9990753 8.027412 3.7820227 -1.272284 4.049007 1.0914233 1.3678527 3.5279818 -3.6713338 0.8852406 -1.3081325 0.0016096346 -0.7119954 -3.6968539 -1.5623738 3.9241111 -0.50697124 -2.2792802 2.812235 3.9858704 -0.35091326 -0.11260937 1.3792137 0.40508068 -2.3835337 0.915722 1.652812 -5.4683456 -6.5956645 10.6669 5.981971 6.2757897 -3.584355 -2.954233 0.116471216 2.495799 2.4260683 -4.246963 2.238058 -3.5475256 9.718551 -5.379253 0.1139519 -2.2630517 -1.8187145 -0.3232529 -1.0840089 2.0689256 0.16933593 1.030412 -1.500451 -1.338291 2.140418 -7.019324 -8.698105 -0.7515164 6.988664 3.3323398 -3.2355697 -2.8592386 -1.0260168 1.7539086 -4.3728857 -0.95831174 1.9196566 0.012548722 9.157455 -5.433488 -0.21542236 -0.5138836 5.066576 6.1512976 3.8923244 1.5360265 -5.3296366 -2.8259919 6.6012397 -9.774264 7.9785814 4.6586075 -5.4439034 4.573388 2.3886015 1.0304753 -9.215083 2.8948286 12.331856 4.470405 2.8032658 1.4828161 5.204293 8.222062 -3.813554 -2.1258023 -1.3031894 3.946447 6.1886673 -4.309039 -4.204742 5.6407204 -7.206436 1.3456224 5.166876 -0.6956779 -10.660044 2.39671 -1.8526257 1.0816114 8.833247 2.1252882 2.6751661 -6.073243 -6.8030725 0.9148159 -4.127747 -3.869223 2.1521404 -3.120933 12.619408 4.915469 -3.1942556 -4.326679 -0.7356698 3.8888514 4.7837267 -1.8137608 -2.0542517 -0.5367841 2.0132887 4.3941674 -2.5522575 3.7156544 0.006808417 0.29460928 -8.71095 -1.9966239 2.9394462 -2.3152592 -1.0695566 -0.07888371 1.4541323 2.383849 3.4955537 2.744133 1.4165552 1.3871424 -3.484354 1.145956 2.6044755 -1.5532073 0.8575808 1.0842237 2.833571 -5.4061375 3.1784744 6.2976475 1.4572858 1.0986851 -1.5507048 -2.0509667 1.233429 2.537546 1.3344347 1.917229 -1.0993224 -3.7769463 0.25165364 2.5749679 1.4044979 -1.017612 -1.9053864 -2.5066864 2.9132516 -6.246048 -3.0526743 1.6018296 -4.0200834 -4.4226236 -0.88946885 -2.105738 0.37743652 -1.890033 2.4693165 2.568562 5.1304255 -0.12608314 -2.3568053 0.47851565 2.6044872 1.8964174 -2.243445 -4.9102983 -2.5805743 -6.2482214 -5.722368 0.8132578 2.818175 -0.6596585 2.5449255 -0.018553123 -1.6958983 -2.8053558 4.754867 5.990072 0.019176558 3.8421824 -0.7958245 1.5788109 4.343861 -7.026042 -1.9530041 -1.7294444 -3.1724749 -3.1556363 -3.3136015 1.1400201 -5.892076 -1.1860223 1.3880128 -0.9335531 4.426114 3.9952254 0.96869653 -2.5709686 -0.6627753 5.0655937 8.853492 -0.24363856 1.4965848 -0.24634056 0.03168928 -0.882133 -8.677598 -5.654407 -1.6865394 4.5199995 5.193825 -7.220118 -3.6095421 -2.5702205 9.685369 2.1309617 -0.039398253 -2.1884434 10.562113 -2.2699888 1.2461202 -9.64268 3.3410513 -4.9685035 0.914423 5.661518	5'-hydroxyasperentin is a member of the class of isocoumarins that is asperentin substituted by an additional hydroxy group at position 5'. It has been isolated from Chaetomium globosum and Aspergillus flavus. It has a role as an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols. It derives from an asperentin.
53359574	-2.5560293 1.7068559 -2.0821505 -1.0568058 -1.9710523 -4.845071 -3.5314493 -0.97810537 1.1841807 1.8896415 3.7147882 -4.0975947 -0.8229861 9.242063 3.6751027 0.82497245 4.626879 0.37116146 -8.426664 3.862513 -2.400948 -4.8274326 -0.6026634 -2.5673716 -0.51098305 0.5865204 -1.3354895 6.6865973 -0.8123513 -2.3059857 1.7365327 -0.91124564 1.6001972 3.704452 2.9683483 1.2492855 -1.0853158 2.4933012 -1.7905201 -2.1168077 -1.4248803 2.6176467 0.54896253 -5.404053 1.8471025 -5.235328 3.4578578 -2.7352693 2.0327895 5.1421757 3.5081513 -2.5082426 3.0132747 1.2437634 0.455349 2.807268 -3.8629947 -0.41487885 -2.1616607 -0.39296085 -2.2914245 -0.25722393 -2.6292746 3.7273147 -0.73019105 -2.3459399 1.9411253 3.1447444 -0.2341584 1.6932971 0.59881365 1.3723843 -2.478033 -0.09126975 -0.08579152 -3.3325136 -5.9301476 6.8442235 5.358659 5.793056 -1.5428464 -1.6699667 -0.18691154 1.8184276 1.781014 -1.8726488 -0.19426356 -4.100168 7.812546 -3.831095 -1.9846479 -1.7960451 -0.95136243 -0.16587172 -0.041026816 2.1007206 0.5862424 1.7635043 -0.50960857 -1.0702884 1.1537371 -6.4625893 -5.1981125 -0.69805527 4.3727283 2.3080852 -1.1117043 -4.7686505 -0.5417227 1.6095386 -3.304381 -1.4629976 -1.3512943 -1.5915073 5.615216 -3.7046053 1.7045656 0.34058595 2.291598 3.4201434 2.56887 0.98192096 -2.1493533 -0.4287468 5.8720503 -6.4032636 6.422843 2.4988213 -4.066879 3.04416 2.6074572 0.77788377 -6.706825 1.3351765 8.673675 3.5179977 0.874824 0.10148913 3.2678936 6.674013 -3.546818 -1.3096079 -2.7293916 1.828723 3.6733494 -3.384711 -2.7636106 1.155038 -4.840017 1.3708633 3.2942235 -1.6650318 -9.297819 2.5950546 -1.651683 -0.17782697 5.665009 -0.08838553 1.038806 -5.8058906 -3.7925873 1.2306129 -2.1658554 -1.184691 3.4890294 -2.5788465 6.570833 4.230945 -3.1293032 -2.3979228 0.8447262 3.080865 2.3983302 -0.082216926 -0.44387126 -2.2675369 1.2405584 3.4324672 -2.208729 2.2148051 1.2177794 -0.5685047 -5.1160097 -2.2421823 1.9523203 -3.6669686 -3.7904794 3.0142877 0.30517423 1.3171109 1.6224964 0.40888232 1.8740392 0.3543699 -1.9177921 -0.73426497 2.6260493 -2.1832032 0.020482272 0.76245284 2.8187768 -3.7203665 2.7036426 3.6649082 0.5592901 1.0926816 -1.4082272 -1.0243685 1.9593344 1.1684593 -0.2169691 3.00567 0.9438469 -1.2386234 2.2506464 1.6270336 0.74077725 2.8178935 -1.3703026 -1.2828615 2.1386056 -4.765274 -2.068245 0.11395216 -3.7771564 -2.9198906 2.194976 -1.5233347 0.19976406 -3.0334876 2.7954051 4.6101594 1.8881698 -2.201518 -1.9041584 0.8398439 -0.847976 0.46465373 -0.86962426 -2.4352844 -1.1016089 -3.7122326 -3.378385 0.20807053 0.38531455 -1.3870403 2.5751197 0.15562758 -0.21625204 -2.5996354 1.8728482 3.2754436 1.61714 2.3545809 -1.1712224 -0.20427686 2.512287 -3.8220303 0.7505122 -1.6201489 -2.3566766 -2.5562122 -4.499304 1.4131 -5.561414 0.04618503 0.09265196 0.433819 1.3233588 2.2138808 1.3067567 -3.674338 0.31385136 5.7150035 4.861924 -2.7620578 1.6865999 2.1703238 0.4430166 -1.7739737 -8.070493 -3.9643483 -3.585914 4.7539506 3.268711 -4.4047036 0.35763413 -0.46506214 5.9879136 1.549186 -0.8442857 -0.8600941 5.8426676 -1.6213535 -0.203416 -4.734228 0.9863185 -2.4196339 0.8600125 4.6955137	(+)-(8S,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolignan-7'-one is a lignan that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 6 and methyl groups at positions 2 and 3 (the 2R,3S-stereoisomer). It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a member of tetralins, a lignan and a member of guaiacols.
440233	0.37736195 3.851176 -0.46215641 -1.0070311 0.9232502 -3.8093975 0.6219727 2.4688 0.481237 0.900944 2.1687517 -3.1467113 -1.1047229 2.0100722 -1.1016319 -0.068775155 -0.18132177 -1.1704636 -6.2271595 3.0731802 -3.3212724 -3.183165 -3.579241 -1.4981794 -2.7479558 1.0282243 -0.50065935 3.252234 -0.47338808 -1.4606144 0.60672224 -0.31875974 0.28327042 2.3209646 3.9568715 1.3437072 -0.6568451 2.787407 -0.99457103 -0.1369129 -1.6917208 0.17241812 -1.9071226 -2.3024871 -3.9813015 -0.41538393 1.1274269 0.14390321 0.0018902123 1.9015762 2.645829 -0.5969956 1.156936 1.0092982 2.1731992 -0.8970219 1.5848641 -0.08583655 -1.8517001 -3.17255 -0.41973338 -2.2371573 3.6755748 4.4966664 -1.3069183 1.2069416 1.0394132 0.9821185 1.0961988 0.6225337 -0.22972503 2.9098494 -4.484096 1.1343696 -0.42284375 0.28363752 -2.6241772 2.746079 0.4373184 2.7736812 -1.7925224 -0.79780364 -1.36766 0.9377352 -0.05300525 -1.8138314 2.1932275 1.4739119 4.5938354 -0.90047616 -2.1500692 -0.89141756 -0.02492667 0.104789965 -1.6868593 1.1190139 2.0985258 -0.5265678 1.5284532 1.1428922 3.1060653 1.1333946 -2.130762 -0.88801575 -1.1676518 -1.3518342 0.16828135 -0.14978144 1.0662102 2.501321 -2.9452775 -2.0110135 -1.6158262 0.50633985 2.5322747 -0.7031247 -0.04344982 -0.19780931 0.8165577 1.4364071 2.2205803 1.0706438 -5.6450424 0.8897394 -0.37253487 -3.0420458 4.4307575 3.4106834 -1.4098265 1.5361679 2.720738 0.2146354 -2.5677636 2.94911 3.7189207 -0.3854875 1.622597 0.92169034 4.996409 1.5347539 -0.4803862 0.42070273 -1.016278 1.5151232 3.9914873 -4.553216 -1.6426626 5.008913 -3.4872766 1.330968 2.7823246 0.8808162 -4.0470314 0.9349656 -0.700184 2.421108 4.3251305 3.6317277 3.390496 -1.9145865 -1.743724 -0.07788461 -3.5466115 -1.9375061 0.57375133 -1.8891572 5.1136 1.2684333 -1.3501338 -0.048360478 1.2971839 3.0776994 2.0596466 -1.0589135 -0.6332922 -1.8735263 4.5359063 1.465867 -1.0719416 -2.3787177 -0.6263055 -0.41892385 -1.576489 -0.7505576 3.1233895 1.5532306 1.4823531 -0.8078314 1.0618345 0.44107965 2.509125 3.4214094 1.4316599 -1.736335 -0.8594078 1.32556 1.3028738 0.54168016 -0.86791134 -0.6096003 -2.5893402 -0.6851317 3.098793 2.3308368 1.6060442 0.73999083 -0.3553331 0.5088498 1.3747065 2.219051 0.07415682 -0.7101338 -1.4400109 -0.67132807 -0.893504 1.1607589 -0.94503844 1.7455257 3.0114162 0.43583697 -1.6017314 -1.2514836 -0.52141 2.673226 -2.4848168 -2.1629603 -2.2611399 0.5627787 -1.5285146 0.59185976 0.5215608 2.4316428 -2.038731 0.5399754 -0.07627267 -0.29409513 3.1177018 -0.89336914 -1.161144 -0.8305518 -0.20720956 1.6956112 0.7950344 -0.3554537 3.101089 -0.5018294 -2.0001826 -0.9380237 0.43351796 -0.90238965 1.3884077 0.18117812 -0.23224345 0.86447567 0.3786254 0.5861407 -0.23823546 -3.5190437 0.3639437 1.757792 -0.104033574 -0.5862957 0.29926643 0.14816573 3.1280417 -0.2430277 2.4499724 -1.035201 0.4607703 -1.4216729 -0.41217566 0.9715867 1.1444871 -2.5088124 3.9962943 2.6671271 -0.07996428 -3.2257214 -0.079971224 0.3647135 1.0443363 -2.6972346 -1.7616153 0.022055417 2.0781357 -2.1406898 0.42152822 -0.06814285 0.676662 -1.0992016 1.8717235 -1.9013131 2.3022983 -2.8662124 -0.38435385 -3.5785916 -2.3583405 1.2418412 1.3424088 1.8913357	(R)-1-aminopropan-2-yl phosphate is a 1-aminopropan-2-yl phosphate. It is a conjugate acid of a (R)-1-ammoniopropan-2-yl phosphate(1-). It is an enantiomer of a (S)-1-aminopropan-2-yl phosphate.
9856996	-3.1649055 1.9568565 -2.177626 -1.3564724 0.8970014 -5.657006 -2.1561835 3.0905924 -2.4586055 0.3896699 1.831467 -5.310642 1.4155145 4.9178467 2.1794915 -0.45792836 1.3950953 1.066668 -8.89862 4.271215 -5.245056 -2.7479155 -0.54012656 -5.1592927 -0.107304074 0.3051492 -1.4001106 4.22857 -2.3583055 -2.5011058 -1.4843011 -1.350059 3.8442495 1.8041084 1.1378078 2.6252456 0.13998796 3.0250301 -0.05261126 2.0319552 -1.0738614 -0.3198465 -1.3319194 -3.1454632 -2.3477736 -1.1079985 3.6824677 0.03574107 -0.8693566 3.6932201 3.290594 0.50173014 1.9734266 3.5485928 0.10300847 -2.0452402 -2.008596 -3.1112514 -2.5350957 -1.5834658 -3.575743 0.05511021 1.4687718 1.0756574 -2.7534668 2.7974226 -0.43237656 -0.07539454 -0.7698669 2.3798475 0.91284263 3.375741 -1.8492503 -0.45089003 -2.3096356 -0.2117789 -2.575153 2.1779048 4.5223513 5.8748713 0.057858735 -1.4436679 0.073815554 1.2733848 -0.35917652 -1.3158138 1.9561397 0.3967193 3.7475634 -0.6852331 -0.78949624 -1.9489467 -1.4456289 0.3843404 -0.0063146707 1.5894258 -0.5838618 -0.5906487 -5.0962596 -0.038968652 -0.3443404 -0.76416785 -4.641744 -3.479073 2.439242 -1.096686 1.8573908 -2.319403 0.058634806 1.5301925 -1.0167615 -4.555673 -3.7038443 -0.42258233 3.9891095 -3.189381 4.6217313 1.5020696 3.2126198 5.474716 1.344034 -1.2334465 -5.877688 -0.21336606 4.600476 -4.1554184 4.133024 4.838916 -0.2158051 1.9916053 6.823804 -1.181928 -6.270213 1.7568195 6.819377 2.288535 -1.5882312 -4.674678 4.662038 4.4811482 -3.3260632 -0.09231641 0.67912006 4.5523324 8.211165 -5.2920637 -1.4856613 2.0118861 -5.9432364 2.451822 4.582359 -1.7298269 -10.291406 0.4734444 -0.63447213 0.32281226 5.6362734 0.56766754 0.88560575 -4.09779 -0.96833134 0.639938 -1.9751542 -4.5057707 3.066209 -5.214049 5.825286 2.3522415 -0.53043413 -1.377879 -2.1378877 0.8029871 4.6416826 -2.9110403 2.795232 -2.7323847 4.5688906 0.82723093 -3.7191484 -3.0741963 6.8525405 -1.8778728 -3.0417676 -1.6706594 5.936777 -0.2119753 -5.099772 1.6878262 0.46477908 0.69373417 7.4991703 0.6156658 0.59642005 -2.272778 -5.0980587 1.0943416 2.0869982 -0.43192017 -1.0604644 -2.9287803 -0.26971245 -7.130246 3.385058 -0.2564264 -0.04010408 0.64311737 0.6176536 -0.9950792 4.4946094 2.8246639 -1.9543694 6.39341 0.75001657 0.75759995 5.573816 0.80009735 -3.1306581 2.1300204 0.50267977 -1.9573661 0.7176032 -3.5740016 -3.946927 0.071414515 -7.37465 0.3922123 1.1352863 -2.7748766 0.9482845 -1.486356 0.9805803 5.4015613 0.5591902 -1.5856804 -0.9221483 -0.23131956 0.92493105 0.3787642 1.2294265 0.25713992 2.7258983 -4.4129972 -2.0176384 0.116105184 0.59640694 -2.7817469 1.3565588 0.48923242 -2.7206545 3.053492 2.808395 4.134173 1.6283463 1.1329075 -5.0463467 0.8815966 3.9379845 -7.292594 2.5729825 -2.7648196 -0.75488216 -2.557101 -2.9173074 1.2162799 -4.678605 0.1750267 1.7974143 1.0536805 1.9158264 0.34204468 0.77826023 -1.2856127 1.1743085 8.273729 8.472254 -3.070549 2.7587402 2.395539 -1.7189101 -2.9813976 -5.041679 -6.1884327 -4.884148 3.255127 3.6937842 -4.823248 2.5573275 -0.3436237 4.2636523 -1.6135787 3.766604 0.29001462 5.4864726 -4.1544814 0.81510335 -2.2712636 1.2445618 1.1883959 2.8080075 2.2206151	L-6'-bromotryptophan is a bromoamino acid that is L-tryptophan in which the hydrogen at position 6 of the indole ring is substituted by bromine. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid, a bromoamino acid and a bromoindole. It is a tautomer of a L-6'-bromotryptophan zwitterion.
16759325	3.09685 5.589379 0.871452 -5.874025 0.14478308 -4.633405 -5.504218 2.9779158 -8.474758 6.5266786 9.490956 -7.2400894 3.6733634 -1.3085907 -0.1773529 -4.624594 3.0270298 5.183181 -10.219346 0.3535276 -1.5490816 -1.4613311 0.6617069 -9.743024 -3.4145002 6.0743694 1.3634425 9.986125 -5.097896 -5.970536 0.2749712 -5.2081933 -2.5271578 5.1991587 10.473586 5.7879214 -2.870641 10.011744 -0.1260781 6.3799467 0.547221 -8.964403 -1.6821191 -2.0797362 -9.4998865 1.9751374 -1.620297 2.6250932 -2.3220685 4.6977916 6.591718 4.904818 6.5528855 5.9017687 2.2738972 -6.071168 -0.31438777 -0.75893545 0.3495386 -4.480666 0.079358876 -9.001427 -0.3743497 11.058678 3.486967 1.4877914 1.3094671 -0.28138214 3.7109458 -6.621726 3.0161142 -1.9067578 -5.037998 2.3108091 -1.3581729 2.3295262 -1.6405524 6.83014 3.7461467 2.878584 -4.6473384 -0.21218675 0.6458647 10.039325 2.4617412 -0.25189346 0.048625946 0.6906347 9.886941 -7.154087 1.6118234 4.8737884 6.7483544 -2.1420836 -1.7504772 -1.448137 -0.11074225 0.2659958 2.868943 5.098994 4.3612127 2.3984027 -5.1608696 -0.58508193 -7.395326 5.376559 1.2385496 0.81009007 4.357621 7.400772 -4.3182364 3.131165 -9.875261 -3.550067 -0.050653577 1.1176616 -4.1661987 6.0604596 6.096207 9.169518 12.363979 1.2409544 0.79590404 0.7810801 6.599864 -16.522776 7.8874764 11.832506 -2.1017113 8.721236 10.927983 -7.722102 -3.9879878 3.4913926 6.973173 -4.1157265 3.468985 1.4042705 11.687996 3.0427628 -3.9892433 -0.118761376 2.1896343 4.2859282 8.720833 -14.044628 -4.5597906 10.045305 -8.743023 -0.49761367 0.014191939 -1.0612024 -8.374888 2.1823502 -3.1627724 1.862093 2.0887346 8.606786 13.851444 -2.81364 -10.498323 4.176934 -2.3329198 -6.041793 8.767536 0.76875156 3.17557 9.977018 -4.0689144 5.671228 0.73814726 7.22911 -0.6324004 2.905883 -0.45418864 0.6487771 11.295333 3.466353 -8.663905 -8.113467 0.8859222 2.19714 -4.008525 0.10886806 7.4510574 3.0839508 -3.5097666 -1.1416937 4.991463 7.596621 2.683559 11.196473 -0.5466062 -1.6713415 0.5816162 4.4534416 4.698534 5.3561773 5.995784 2.6624901 -2.8632076 0.38020194 2.1935437 0.9177431 2.2485466 -6.1105003 1.1093358 -2.3050885 2.027386 -0.98889244 -4.229731 2.1313348 6.4145746 -9.49929 3.561217 -3.1593966 -1.5352865 -5.29741 6.60714 -3.7531164 -3.3057446 8.158189 -6.2342825 3.8719397 -16.609013 4.773383 -6.949517 -2.584776 -5.991891 6.1045036 2.9147134 1.3638155 -3.3577332 -4.890713 2.0657797 1.7863915 10.98247 -2.4983492 -5.473233 -3.7525446 -1.9100288 -1.0260768 2.0099914 -1.6656727 -0.17078954 3.636658 0.28945693 -0.00029772893 -3.699707 11.004337 7.9972973 -0.30668014 -2.1719885 2.690219 3.6354008 -3.0458412 8.4529295 -4.5985346 -7.6088643 -6.138531 3.5879936 -5.4246755 -3.0241146 -3.6905825 4.0130415 1.6125267 4.562983 -3.87987 8.432941 -2.4558487 -6.061116 -2.5113473 0.76392007 2.5330257 -2.1062424 11.379504 -1.8034312 0.17767099 7.381254 -5.0060654 -6.317314 3.31655 -3.4200478 -0.4705578 7.1841583 6.345158 1.6659217 -3.578643 6.040285 5.981931 6.045087 1.593526 4.405459 -0.29688025 4.1296496 -3.129276 4.6591773 1.2262377 1.2928085 3.5502179	(8Z,11Z,14Z)-icosatrienamide is a primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-8,11,14-trienoic acid with ammonia. It derives from an all-cis-icosa-8,11,14-trienoic acid.
10447175	3.5490677 7.4923697 0.2457155 -5.9441085 -1.1717627 -5.6118913 -4.8388796 2.8609161 -8.212572 5.2471876 8.48092 -7.095817 3.0080845 1.8131137 1.2187568 -4.2526846 3.4771667 4.163042 -11.062461 3.1348126 -2.9497652 -3.6022418 -0.28915906 -8.737434 -4.7929487 4.994303 3.4227211 9.098162 -4.83328 -5.9241095 -0.14672688 -3.9716303 -2.5680711 5.309484 10.378514 6.658568 -1.1639737 7.602772 -0.64912796 5.2076373 0.05540003 -5.8651867 -0.71613634 -0.5237082 -7.920171 2.4175425 -1.2142688 1.9169815 -2.152847 3.7300777 6.545576 4.745273 4.7183247 5.3236294 1.7880048 -4.1052003 -1.1970835 0.68047243 1.2853234 -4.1175427 0.22829327 -8.361485 0.37811452 9.492806 2.723619 0.64994323 2.0120428 -0.18219163 3.5316687 -6.3646154 4.1491632 -0.78656054 -4.418429 1.8660958 -1.4786077 1.4269643 -3.3908925 6.087242 2.6464555 2.7114851 -4.1174717 -0.026386142 1.5757204 8.516268 1.9652532 -1.7161586 -1.4657466 -0.19852993 9.324576 -5.397632 2.5890954 3.1990285 6.0698295 -1.4525669 -0.7002484 0.86801684 -1.0389307 0.21378931 0.43583953 3.7252653 4.2695613 0.9926398 -5.290014 -1.8621219 -5.5534654 5.301145 -2.0784612 2.316882 2.926868 6.098485 -4.5114965 1.0907526 -9.035269 -4.1312013 -0.57908106 -0.012108862 -5.064565 6.4477954 4.7741976 8.459181 10.18764 1.0552139 0.054984704 1.1380951 6.237585 -13.548427 7.757586 10.235588 -3.5149941 6.12481 8.612787 -4.9233594 -3.9598656 2.2004573 6.755717 -4.459235 2.8135998 0.97537977 11.55866 1.7769458 -2.9643698 0.6612772 2.4975362 5.038997 8.091402 -12.925294 -4.1526303 7.4729166 -6.0948496 -0.6014581 -0.41254568 -2.3515043 -8.584596 3.3284583 -1.5325025 0.09293785 1.3749106 8.412004 11.891625 -1.612106 -8.947024 5.227328 -1.3086758 -4.8034153 7.367641 0.62224025 4.1343894 8.382417 -2.7894971 4.458229 -0.09095743 8.094131 -0.6640817 2.4748204 -2.1071014 1.7583611 11.265812 3.870955 -6.690817 -6.5790586 1.8210384 1.3825755 -6.3950877 0.08381019 6.33712 3.3161082 -4.37155 -1.25594 3.75899 6.7230473 3.0499268 9.715115 0.2891542 -2.452709 2.381139 4.452194 5.2622027 3.5391755 5.5079284 1.5672276 -0.6366837 1.476773 1.3990853 0.8116403 2.0815425 -5.0967507 1.2640417 -3.9939113 3.4409103 -1.4890096 -1.5362487 2.3691704 6.1248775 -7.40524 3.5584507 -2.6278124 -1.4416666 -5.2195215 5.700116 -3.4814205 -2.7695277 6.9490333 -4.6621957 3.9588447 -13.629957 3.2797837 -6.5566163 0.5993045 -4.4198284 5.78312 2.7378569 1.6352849 -1.1507977 -4.2622924 2.693591 -1.091121 6.8566875 -2.2670236 -6.01033 -5.3017216 -3.0376828 -1.9941494 1.7233117 -3.1094317 1.2786771 3.8806148 -1.7623494 -0.8785469 -4.3007984 7.5533953 7.1343045 1.387431 -1.0025618 2.377763 2.3153565 -4.7906623 8.0902195 -1.9581033 -7.6402864 -4.68128 3.7314737 -5.102485 -3.2860706 -3.5568929 2.164992 2.4571886 6.373962 -3.7804687 7.005827 -2.41577 -3.9952838 -2.4602942 0.5681406 1.899245 -0.19239463 9.859389 -1.4955521 1.232027 5.7464786 -4.039995 -6.716588 4.446734 -1.8610349 1.8141655 6.708265 4.7564945 0.49879378 -1.6379141 6.6041107 5.7713575 5.545464 1.4625561 4.496978 -1.4647677 1.5122323 -3.1362302 2.012188 1.0013876 3.1548955 2.6357071	9-HOTrE is a hydroxyoctadecatrienoic acid that consists of 10E,12Z,15Z-octadecatrienoic acid bearing an additional 9-hydroxy substituent. It has a role as a metabolite. It is a hydroxy fatty acid and a HOTrE. It is a conjugate acid of a 9-HOTrE(1-).
86289202	13.01947 24.455585 9.054466 -20.37996 4.3652506 -19.33318 -10.635641 18.701323 -12.516031 14.167951 24.63459 -20.01591 6.542948 -6.965093 -2.641067 -13.427077 1.4745926 19.56244 -32.939045 1.6555457 -17.022938 -11.401068 -1.127999 -35.64033 -14.930872 19.22695 1.5592744 30.086987 -20.037691 -20.349358 1.4301081 -15.483605 -8.338147 18.51946 28.48889 18.724634 -10.02553 40.52165 -7.0063443 17.15538 -7.5267954 -22.30955 -5.548562 -13.948356 -31.06352 3.426976 -3.1488996 10.021682 -4.9643946 15.587085 28.06258 12.1241255 20.771574 16.87811 17.827627 -23.482565 2.7658415 -3.1258693 -4.261259 -13.35614 -2.1627145 -33.316795 5.011184 39.485672 15.688406 2.4123456 4.6607504 -7.848609 18.714102 -7.200367 2.0194964 -0.42027932 -19.233475 17.259268 -7.811961 5.4352326 -11.573041 21.417969 8.709312 8.722163 -19.301632 -4.850177 2.1863253 19.891794 4.431493 -1.7790872 14.077146 14.393149 40.013535 -21.235886 6.0668893 15.8019 20.441519 -5.7642093 -3.9406493 -0.92781806 11.456096 -3.1036465 19.49498 19.17312 19.550428 14.428949 -17.39251 -4.565358 -28.485056 11.053644 4.291405 -0.91175 11.613676 29.296373 -15.339621 8.714679 -29.955767 -5.1258044 6.2475443 4.327351 -13.300698 10.35278 21.083673 25.482681 39.29069 8.126746 -19.465628 -1.4183546 17.821201 -51.4467 28.34352 39.52802 0.940844 27.47529 34.650352 -19.301617 -15.741836 15.693032 27.66303 -8.648831 13.183189 9.090509 43.049664 5.4174943 -18.07228 -0.18682098 -1.591528 15.131723 37.25907 -49.81457 -9.880586 37.85187 -29.270561 3.4356418 9.799855 2.0446951 -27.70881 6.232789 -12.551162 12.433567 18.569946 37.267292 48.72659 -6.7177706 -35.61952 9.349343 -19.25442 -22.246916 26.119162 -0.7384404 21.74467 27.763897 -21.57003 22.923178 16.516369 29.309317 -2.11367 1.677596 -9.290419 -2.9206107 45.891075 16.38485 -28.23249 -35.128403 2.2259068 6.348528 -16.296413 3.1554804 21.045424 13.732802 -4.3886156 2.4493208 16.324472 23.931253 5.617569 43.575687 -4.826655 -3.2900772 -0.6997781 4.900303 9.55065 18.266047 10.074895 5.6949883 -23.183949 -2.7521732 12.581853 13.426967 9.607683 -17.139103 1.9448977 -1.1889492 4.435969 6.3146834 -13.172341 -2.88516 13.886126 -26.884823 -2.0715501 -3.2898865 -14.956783 -6.163047 34.925167 -10.233235 -12.110636 20.09407 -17.121563 16.540503 -56.527943 4.9325666 -17.98563 2.0457368 -17.696608 19.531643 6.0443015 11.257768 -13.783504 -18.48751 6.4859514 0.24225974 39.53975 -4.0316577 -17.51892 -4.7110634 -1.1123823 -5.731423 10.885536 -12.877661 14.444322 10.456242 2.7826128 -5.425501 -8.750014 27.597279 19.918013 -1.3392754 -1.2110329 2.9297066 6.1774626 -8.670605 20.664587 -26.137308 -20.017874 -11.085871 9.736818 -17.420954 -0.9734744 -15.270913 21.163033 -1.6556584 3.3189683 -16.193914 24.203455 -14.216172 -13.720724 -7.417967 5.9308147 2.1763716 9.664852 41.888016 -10.562633 -19.362617 23.573631 -9.105083 -11.0994215 -1.8046657 -14.317774 -5.3691087 29.641731 11.943388 6.1764584 -10.715209 20.256968 15.783504 26.277237 6.946546 21.671177 -6.2676244 15.655783 -18.92439 8.910337 2.3867435 11.221325 17.453608	Trioleoyl 2-monolysocardiolipin(2-) is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trioleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trioleoyl 2-monolysocardiolipin.
56927826	8.129302 21.208984 2.8113506 -2.5477355 5.728477 -28.116657 -6.084274 14.070648 14.176652 10.578219 10.732626 -15.933183 -8.009144 15.392191 5.710709 -7.4961257 5.5578 -3.9480503 -32.182766 14.273398 -16.19378 -16.202961 -23.09654 -6.4507303 -16.047567 3.1939595 -3.0778053 13.023003 -2.32726 -13.502041 1.3028244 1.1453094 4.195244 9.276921 22.833263 -0.3218742 1.291537 13.824413 2.5946734 -3.1679964 -17.429089 6.0309644 -2.0571833 -5.5450664 -11.664916 1.4065943 5.832594 0.11373561 -3.6802301 8.117338 19.41637 -7.2558455 11.426668 6.720526 17.245089 -4.8683367 -4.0116525 -2.962323 -13.296587 -8.288772 6.4251237 -9.057516 3.9560857 8.01292 -6.1967525 2.431637 5.25696 4.361037 3.2134976 -1.5023924 1.8145524 5.1492786 -16.30709 3.9876864 -0.505962 -0.948614 -18.685762 12.914378 3.927606 7.522528 -6.380647 -12.37887 -2.612842 5.1300983 0.1641654 -1.8218329 16.903679 6.0421133 12.7643795 -9.797903 -3.8523054 -2.9018695 2.5709932 -1.3337733 -9.641184 -0.8012465 13.777912 -2.9523578 2.5912178 -2.6793497 10.0368185 2.6464565 -17.82451 0.3279874 5.619795 -2.6652923 5.903537 -4.819535 4.3087797 14.880136 -12.526348 0.22274372 -1.5900395 -2.1789522 24.02875 -3.8429074 -1.0111226 -1.7563534 19.249449 10.233921 17.620497 -2.6648805 -27.933819 0.26834777 11.562916 -22.416801 28.688768 13.973856 -4.466286 16.573961 7.1390185 5.065325 -18.326313 18.826363 30.233496 5.456364 14.068103 -1.1388552 21.06153 18.25747 1.4989218 -4.393439 3.9877474 10.56105 25.462936 -11.00684 -5.190613 28.114096 -20.105206 2.9157817 16.722467 3.5389688 -24.105497 -3.3760116 -1.8673522 6.510094 22.435835 17.718351 19.0613 -7.9280095 -13.431417 0.91539073 -21.352104 -5.773178 5.625861 -15.481042 34.40871 8.113674 -14.499854 -3.4286504 7.942842 7.1648436 15.477032 -8.690408 0.40617624 -3.9024606 13.893386 6.630019 9.754712 3.0813909 -6.286927 2.945485 -7.2173696 -8.4010935 8.896906 -5.7376075 1.5270685 -7.0433598 1.2841474 -5.4315124 16.257671 8.062451 2.7874193 1.3244468 -9.489087 5.793858 1.1814672 -6.381915 -4.932409 -0.073149696 -4.5149016 -9.933061 10.123016 18.416595 9.524709 6.626296 2.231354 -4.934237 10.939441 16.32185 2.8437028 1.1955951 -5.740233 6.158359 -4.820686 11.025529 2.7505257 6.2999587 9.327595 -3.8777497 -2.6631238 -17.997654 -7.0588255 5.7676067 -8.743829 -14.696528 -6.284311 -7.921231 4.019748 -4.4920287 -1.8479567 9.029246 1.8235327 -0.47835958 -1.7713906 1.8839188 17.617739 -4.33969 -4.2179713 -6.985313 1.7359815 -7.885209 -7.0246773 -2.9021404 10.570677 -2.0966632 2.7854362 -4.1144857 0.3265447 -5.9066014 8.818907 6.90117 3.8211017 2.4551744 3.7214074 16.19103 -1.3708943 -22.325878 -6.458374 -3.108991 -6.6845207 -5.067649 0.70457387 0.3632546 3.1738608 -6.721937 2.0073376 5.1973505 4.6716065 -0.32418177 0.093991116 8.172048 10.868052 -4.2471046 22.879345 7.6391697 4.6906695 -14.372213 -0.0007951483 6.0604544 6.656044 -12.490446 -6.254709 -1.737928 8.162466 -16.535143 -2.9348378 -11.416258 5.9230504 -5.2152867 8.38218 -2.6534557 15.817501 -6.2656107 5.970381 -14.324912 -6.1204906 3.3586133 3.5189552 9.368553	(R)-NADPHX(4-) is a quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADPHX; major species at pH 7.3. It is a conjugate base of a (R)-NADPHX.
54728953	-0.79063284 3.4237876 -2.1489015 -5.512067 -0.87372893 -4.6995497 -5.85802 4.4537187 -3.2556095 2.8465827 7.8561645 -8.644774 2.5396461 10.756271 4.6911964 -4.8853254 4.963465 1.3104931 -12.908549 1.5195218 -3.3940897 -4.882593 -0.5629283 -8.762957 -1.250307 0.14674467 -0.12929222 11.869206 -4.6593904 -4.6214914 -0.6334137 -2.5309455 3.5209222 3.9112308 4.031881 6.689388 -0.057507098 5.664653 0.36856905 0.26641765 0.3873261 -1.9499443 0.246147 -8.054651 -3.9496455 -2.7221825 5.684233 -3.1242223 1.5220135 6.0618763 7.726872 -0.5654743 5.3776274 7.746543 0.18170968 -1.3937819 -3.666214 -5.9212523 -3.6017942 -2.4757867 -0.832921 -5.5215054 -1.5835238 7.3568044 0.44237983 0.9444958 -0.0045878664 1.1604865 2.3190322 2.213919 2.0804944 -0.42564985 -4.6697764 2.137351 -2.7495682 -2.6943505 -5.425231 9.132721 6.0380054 5.5606475 -2.9420004 -3.9827142 0.687658 2.5710974 0.2869141 -0.5509294 0.8763262 -3.1405952 10.613632 -3.4230225 -1.8780303 -1.0908769 4.636342 -0.8098742 1.3025658 1.3052237 2.0705183 1.3269522 -1.521665 1.5256805 0.59239256 -4.7726893 -7.357179 -3.934897 -0.66396 4.87901 2.1045694 -4.254611 4.7857213 1.1493769 -3.9174001 0.29589504 -8.208892 -1.9541757 3.7622883 -4.1782465 1.1658262 0.4571537 3.8914714 9.155982 7.1741176 1.8623531 -3.4063256 -1.230564 7.400391 -12.795349 6.7760725 5.9593053 -1.5800068 4.199998 7.7772813 -1.3728311 -8.678834 3.6100318 10.361835 2.2305765 -0.4889751 -0.867084 8.685683 7.5395336 -6.138254 -0.78101325 -2.9277084 6.619111 11.159103 -13.275469 -2.5836487 3.6005504 -9.491292 1.1883119 6.3748264 -3.563374 -15.886239 4.3338237 -3.344085 1.4407312 5.8406887 5.4834785 7.5583377 -8.0492 -7.959267 2.5903316 -3.3715897 -6.7959027 9.489865 -1.9245855 8.960747 9.681839 -3.918072 -0.70988715 2.2300293 5.236748 4.0175605 0.39249772 -0.7966226 -3.3864126 9.419611 3.3099852 -8.83857 -4.0653467 5.9256196 -0.48102504 -8.155267 -2.4355507 6.3530674 0.5600258 -7.1617556 3.8804555 1.3196259 3.8386497 4.970226 4.7575173 0.18986827 -2.3251674 -3.6772363 -0.77213174 2.7651167 -0.17903572 1.6324726 0.22096318 -2.0411513 -6.3473535 3.1800897 4.929357 -1.3080326 -3.0562327 1.0476191 -2.7870336 5.0355544 1.813272 -4.4862375 5.862486 2.9830668 -3.9454782 3.6308591 -0.793744 -2.3323963 3.43682 3.1638253 -3.6855707 0.6142484 -3.7787015 -7.389273 1.0016174 -12.497932 1.1238862 5.4323964 -1.941779 -0.36996424 -2.2541409 3.1901588 8.085501 -0.475654 -3.83495 -0.92062056 0.12616432 1.3967294 -0.94850636 -0.70146394 -2.2521245 -0.4532055 -4.585324 -3.0448196 -2.5174794 1.2004762 0.36162198 4.617749 -0.7367885 -4.449842 4.5119576 1.7090989 3.676246 3.8016813 -0.9889385 -2.535381 -2.5594206 5.435661 -7.676857 -1.8613114 -7.2537494 -0.6417717 -7.0996847 -5.330268 2.9934196 -3.5858192 1.6850592 -0.70564777 -0.0037267394 2.8375525 3.6271052 0.35633922 -3.681745 3.619804 8.331571 7.0135736 1.2113101 2.8434772 4.2634096 3.8022804 -2.6166124 -11.252705 -3.6610987 -8.842835 4.8149977 7.8282704 -2.2007723 4.02608 0.079482585 8.51174 2.8696117 5.2158613 3.1612363 7.867261 -1.1970161 2.6256998 -6.067603 2.8000264 0.36486426 1.6994492 5.2076907	Lehualide F is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of 2-pyranones, an ether and a polyketide.
7251185	4.003504 5.1908298 -3.4273953 -0.5094832 -3.1712282 -1.448174 -6.696898 0.04219544 1.4367381 5.591744 3.333462 -2.1146016 -0.35418203 11.031614 1.4050802 -1.6105604 8.608131 -1.5878937 -6.564159 4.078799 -2.6643653 -6.2675714 -8.39956 0.30793542 -5.410026 1.1253287 0.61410105 9.346333 0.9969095 -3.2334118 2.1290145 -1.4568928 -0.71278083 4.0495114 7.595889 -1.5852783 1.6708918 2.3390887 -2.9096143 -1.671206 -3.187059 2.5742466 8.870468 -1.4748329 -0.31398863 -6.335385 1.8436402 -3.0367482 -0.64452696 3.1892896 5.8427877 -2.9742029 3.489452 0.71745604 1.5815426 4.984369 -1.4419252 2.9720266 -0.50394154 1.6788201 4.446223 -3.6271772 -3.7909493 7.5385666 -1.282115 -0.22710988 2.0975761 4.197635 1.6683137 -1.22201 -0.91222167 0.7978274 -1.7885659 -2.2453933 4.245504 -1.970211 -1.8073101 7.8397913 4.793508 4.3354716 -2.7749636 -0.6898655 3.0625646 5.0233555 1.0428538 -4.1310472 2.7427413 -4.510761 9.202603 -3.9384148 0.80726445 0.31128457 -2.620467 1.7911774 -3.697517 1.9245234 -0.007848973 1.3437432 -2.6546707 -1.5594912 1.8987511 -7.9447985 -6.225725 0.5646896 4.590699 3.2271452 -1.7993941 -3.8951898 -1.4722631 1.2008569 -2.2486944 1.8731084 1.8687516 -1.1498561 5.738435 -4.5768137 -1.436012 -2.4798028 5.6581235 4.900254 0.8798584 1.8526876 -2.3388267 -2.845685 5.814387 -7.986368 6.686982 0.29092187 -2.1968536 6.284952 1.8601676 2.3859968 -8.395116 2.7192147 9.728619 2.039654 2.9478064 2.643131 4.7954373 6.830423 -1.6417818 -2.4345305 -0.11337963 4.278133 1.3928852 -2.8811538 -3.0089722 3.6781552 -5.889853 -1.3784859 -2.1119466 -1.5106623 -7.317795 3.493551 3.4414017 -3.3110964 4.2880406 3.467486 1.6099386 -4.5624523 -3.756795 1.536462 -4.1117787 -3.7221851 -4.1984468 0.14315514 6.7890787 2.5895128 -3.9388466 -3.5405583 -1.3607132 1.6816416 2.3998241 0.19974858 -2.642333 -1.8888187 -0.16641986 5.119482 1.0432549 4.1471834 -1.3534821 3.2506516 -4.7775154 -1.1834092 2.3380659 -1.5726824 -4.04469 1.3113348 3.0139768 0.6926569 4.266069 2.3066688 1.1593692 -1.1907868 -0.63315535 0.31871533 4.5499277 -1.7454164 2.7583044 3.488774 2.116352 -3.1715596 2.540832 6.800533 1.1625186 0.89819056 2.6417384 -3.3263144 2.6379018 3.2172775 1.8903246 -0.20839831 -1.850446 -4.733748 0.22091727 2.120445 1.2303574 -2.2398865 0.22055072 -0.39006773 3.0661607 -5.0851755 -2.58453 1.6514238 -2.576212 -4.975816 -0.81201893 -1.4093157 0.3476257 2.2810647 1.191328 -0.70988816 6.5541215 -1.2175405 1.6866051 1.0538629 2.125678 0.8466345 -0.8145954 -5.831829 -2.7335255 -4.355981 -6.22659 -0.087573655 -1.9025389 -2.5236633 1.5266588 1.7237856 -3.303138 -5.0444202 2.7354195 4.5954866 -0.76874596 2.2225966 1.3989263 4.3282003 5.103452 -3.7987065 -0.08390787 -0.67445844 -5.4503374 1.7831215 -3.019241 -1.8441025 -7.030773 -3.4865725 1.0423657 -1.5401388 2.6155665 2.154937 -0.8982004 -1.0645752 -1.8327597 5.864053 3.616116 -3.5350342 1.4525315 2.6480958 -1.7947937 -3.0198393 -10.393047 -2.3294115 -2.074719 3.802423 1.1647645 -5.7184286 -9.146006 -0.82604074 5.5642886 2.7748387 0.19532071 -1.136629 9.517261 1.7983575 -1.7845795 -8.935345 3.9065537 -3.7291098 -1.658491 5.5556965	Parthenolide is a sesquiterpene lactone and active principle of Feverfew (Tanacetum parthenium). It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a peripheral nervous system drug, an inhibitor and a drug allergen.
132282533	6.882723 9.154598 2.297313 -5.856045 -2.1060727 -7.6526847 -6.9594913 2.7401814 -9.648121 8.940539 12.902203 -5.7796006 4.673061 3.4060788 2.543191 -6.7108784 6.421645 5.4997354 -14.72471 4.5198617 -2.399757 -5.2505026 -3.248576 -8.725779 -7.411131 5.7508383 5.0466986 12.340864 -3.4163735 -7.811304 -0.7624059 -5.500673 -3.7225616 5.746332 16.64712 6.0037155 -0.057011276 7.7368107 0.9657992 3.9213436 0.8134945 -6.5541315 0.05184912 0.068116665 -7.131941 4.009986 -1.1119194 1.6189187 -2.598161 2.7428126 8.862552 4.909591 6.6103196 5.6257887 2.0944657 -4.92776 -2.9960935 0.39292175 1.2930753 -4.4047074 1.4118117 -7.1746616 -2.809693 10.331838 3.0165846 0.33513817 3.394639 0.26267225 6.160428 -11.721751 6.06506 -1.6905086 -5.991897 0.57622445 -1.4203353 1.6097157 -5.8146744 8.713344 2.144653 3.1134055 -4.273767 0.5743497 1.6818533 10.723718 2.3046443 -0.79076684 -2.8193216 -1.4630308 9.186888 -6.889127 3.7217612 4.800311 7.934002 -2.2752252 -3.8401213 -0.18652478 -1.0461057 0.67586064 0.8382408 2.3925908 5.1727967 -0.38650542 -6.423008 -0.8778324 -5.6742034 7.5228233 -0.6475449 0.38768244 4.6431084 6.134354 -4.870624 1.3125521 -10.562151 -5.8263197 0.64641213 0.3478028 -7.4128823 7.073198 7.155363 9.51508 14.137887 -1.0107816 3.8393328 1.4186753 9.609 -20.169548 10.720878 11.572439 -4.932933 9.740777 9.209871 -6.2554855 -5.57832 4.7509017 9.611975 -4.4087076 4.488281 0.38584495 12.143007 5.541241 -1.5478361 0.17778653 4.1535716 6.0479226 9.934989 -13.64451 -4.301565 10.410023 -8.079505 -2.9467812 -1.5803478 -1.5811387 -10.181025 2.5480134 -0.3469097 -1.0378038 0.37082705 8.822421 14.488347 -2.9456635 -12.891003 7.386077 -0.711918 -5.529052 9.851341 -0.18013601 4.5233507 12.699392 -4.3031406 4.6602373 -0.7055463 9.460749 -0.49015185 3.9316103 -2.1517427 2.7572885 11.905928 3.243161 -4.377021 -3.4017444 1.7398658 3.4026988 -7.397556 -1.2792228 5.618088 2.0359423 -5.1002393 -2.6095035 2.978409 5.93356 3.1353183 11.199305 1.2332866 -1.7453117 3.26936 7.0318584 7.4988728 2.9008396 6.785508 3.529614 1.4544183 1.9739908 1.7204335 1.2554868 3.1683855 -5.8974967 1.3616567 -6.606093 3.0532603 -3.0773973 -2.4827995 2.6076412 7.277491 -9.4478245 4.8186913 -3.819963 1.624197 -7.4483213 5.1293893 -3.8009353 -2.5282986 8.506044 -5.9013734 4.0150313 -14.39662 3.4659545 -8.724058 -1.9103001 -4.0649486 5.562951 4.176161 1.7580531 1.0477799 -3.8191924 2.6309938 -1.3911223 8.28691 -4.9006367 -7.656141 -9.252125 -3.5513613 -2.6685424 0.2955491 -4.7022243 0.22949831 6.3572683 -2.4938593 0.08046978 -4.5056677 9.4264765 8.984454 2.3590634 -1.0241722 2.4013534 4.5093036 -4.0718107 9.962516 -2.9974344 -10.827539 -6.7804775 3.8620296 -6.4639654 -3.5532176 -4.376893 1.2889131 2.64177 8.985872 -3.1483688 9.457475 -1.5790194 -6.172088 -2.3508654 2.0847454 1.8596767 -0.8651419 12.626521 0.573852 2.4729936 6.7456717 -4.651184 -8.246091 6.7368603 -4.338944 2.0050917 7.035614 6.142235 0.097063944 -3.4002504 8.423539 8.104587 5.792746 2.2051916 4.6812987 -0.06866639 2.955864 -1.7831651 1.661067 2.1834147 3.2438765 2.9361753	(7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid.
441107	-2.8351521 3.3112438 -4.791558 -3.6356726 0.8006679 -9.078484 -5.7002363 4.64553 0.5366289 1.5726525 8.061603 -10.0873 1.1404079 12.419496 8.5650625 -1.1831492 9.75686 -0.7927736 -16.851503 4.8879566 -3.7344964 -7.799475 2.3202624 -6.6934485 5.0835485 -1.5504969 0.5247357 11.007642 -4.399751 -3.6581163 -2.1793544 -2.1820033 6.2468796 5.3749685 1.3264637 4.9914074 0.17787454 2.6574397 2.7789845 0.12825367 -2.12668 1.195569 -1.797511 -10.260867 1.7928011 -0.47869983 10.056693 -4.8450875 2.2848525 8.818475 6.2407155 -0.7404249 3.3734298 6.5229945 -3.0434146 2.276629 -9.308754 -6.6781893 -5.3379245 -3.1729116 -2.2629473 -2.19887 -1.6490197 0.5171589 -4.0642104 0.06907657 1.0382574 5.7787304 -3.649623 7.1744795 4.839774 -1.8762686 -2.7393823 -0.5781776 -4.4822016 -6.236292 -6.9106355 10.47501 11.412134 11.978728 1.0007063 -6.4507437 -2.5535429 0.76678836 0.007685721 -1.094369 -1.5364625 -3.7802382 9.159964 -3.4758723 -2.7243829 -6.636481 -1.5017872 1.3372169 2.0928464 3.0686982 1.636392 1.1898097 -8.174122 0.6628186 0.46438515 -9.931806 -10.701412 -1.5365431 6.1311345 -0.25294277 0.41098213 -5.394359 2.509242 -5.400232 -5.1291347 -1.1915265 -3.2396207 -0.5635076 10.458144 -5.929797 3.3138855 -2.3784628 2.7550054 10.767293 4.259978 -0.04124427 -7.5716414 -2.764673 8.8450165 -6.88811 6.257378 5.836878 -5.426958 2.4828885 4.971866 2.297252 -10.883031 0.43479067 12.267168 6.476971 -4.1582155 -6.1049066 5.4832335 11.308455 -4.31614 -4.8506355 -3.8903315 6.7767296 10.933721 -6.8183913 -2.1704965 0.9961137 -8.949293 0.6168766 10.949679 -3.3867166 -19.78614 3.1433954 -4.533894 3.207333 8.611942 2.5699346 -2.220689 -9.938142 -4.4274645 0.7589807 -1.5040627 -5.0898323 9.79644 -6.0837536 14.292884 6.1649876 -3.6313076 -7.573058 -3.5587134 1.8997407 8.635482 -2.7072108 1.7753145 -1.454906 4.3133817 1.4335071 -5.218625 2.5687017 7.5541124 -4.0570893 -10.687371 -4.2658772 4.794901 -5.121267 -8.417953 3.916475 -1.0785446 3.633226 8.962788 -0.06709055 0.043359697 0.16311593 -10.262416 -0.5340454 4.545654 -3.9056115 -2.382165 -3.1538522 2.1212075 -11.955558 2.87298 3.7720912 -2.3121033 -0.41782337 0.8205749 -2.087459 8.029455 3.5902288 -2.8849502 9.001376 -1.3309876 -0.30565447 5.5400376 0.66091806 -2.001089 5.364846 -1.3198929 -3.9586394 1.491279 -9.406128 -5.884662 -1.9088119 -7.4353623 -1.9961653 8.136855 -4.258686 2.1073036 -6.666437 6.3526235 10.373402 0.60443383 -1.1710914 -4.8399463 1.090828 -1.8820723 -0.5008527 2.2614563 -4.0177703 1.5909809 -6.106256 -5.5012636 0.34896168 2.2832763 -2.5129747 4.253374 0.9364077 -1.6243939 2.742592 3.2306433 5.655361 3.3036642 0.8309147 -4.5514374 -0.357691 3.4531255 -8.471417 3.9409177 -7.9571943 0.9198497 -8.198281 -6.6554446 4.79381 -8.012808 2.19609 -0.20850486 2.7177281 2.1245797 6.1818686 5.625355 -2.9842453 1.2681767 14.638691 9.369232 -3.7282958 6.4651194 7.4856167 2.3951116 -2.9349875 -11.063741 -9.272102 -6.7761135 5.9096994 6.8515215 -9.125069 4.854089 0.083918005 7.980432 -0.046097606 1.7198123 0.7854687 8.005507 -1.7665731 1.5632744 -5.9368973 4.507179 -1.3514757 3.9647384 3.9613657	6-methylpretetramide is a member of the class of pretetramides in which the only additional substituent is a methyl group at position 6. It has a role as a bacterial metabolite. It derives from a Pretetramid. It is a conjugate acid of a 6-methylpretetramide(1-).
102030	5.526493 4.9399414 -2.3857107 -1.2638505 -3.6401038 -6.5509706 -6.7428503 -1.0384583 3.589501 8.370409 5.159017 -4.2952633 -1.4848934 11.766281 3.3735318 2.1946702 10.221137 -2.477135 -9.042321 6.4677343 -5.389572 -9.325971 -8.138348 -0.36291972 -8.001062 1.8591788 0.55080366 12.333008 -0.30823347 -5.8155727 0.7188067 2.608939 -0.589601 5.022244 10.171048 -0.31117776 -1.8460433 3.8631587 -5.3626947 -0.4610784 -5.551475 2.8705819 11.409699 -0.20581865 0.54774797 -3.4400613 2.9392402 -2.0749264 -2.489238 5.641909 5.547503 -5.278971 6.0775924 -2.2080114 2.8443367 6.4811196 -0.46113634 5.864154 -1.3852344 0.72823197 6.7612987 -5.2442837 -4.790645 9.058914 -4.246482 -3.2782493 1.4454986 5.344206 0.84282947 -3.0668256 -3.6828256 2.419152 -4.540174 -0.5613504 4.8739867 -6.185341 -2.7383687 8.404519 3.834523 3.9592218 -2.6715655 -2.8620112 0.14298847 7.041841 2.0634868 -6.1230474 4.539665 -4.434356 10.60273 -5.554375 4.1596904 -1.4036742 -3.3925815 2.5928304 -2.057189 4.264873 -0.8592237 0.78180325 -4.194042 -2.3454044 -0.08084878 -9.528164 -8.309542 0.59463805 7.6946826 3.6329536 -6.6782413 -7.1377363 -5.271815 6.170304 -8.677056 2.6697006 5.8386583 -0.6382814 7.10305 -5.926245 -0.2106918 -0.89834607 5.3961263 6.197338 3.3715389 2.4007719 -4.303648 -3.4111574 8.139904 -9.41645 8.766218 3.239388 -5.151583 8.119989 2.7828488 2.8414817 -8.479602 2.3931723 9.247582 3.2323449 5.708072 2.7406893 6.1534157 8.649771 -5.1309423 0.7189494 0.95541686 4.3639903 1.928122 -3.217622 -5.8151126 4.931764 -4.641366 0.69998455 -1.3484144 -2.3159149 -6.163274 1.3566445 3.482923 -2.269446 6.9644685 3.7204862 5.2276287 -3.9423692 -6.2700768 2.1826587 -6.955308 -2.520036 -9.756008 -1.8311418 8.168795 1.6611651 -5.4423647 -3.5644617 0.30127507 3.7230048 1.421077 1.2510248 -1.7941685 -1.8662249 -0.17667145 7.874406 -0.5251219 5.353228 -3.7366142 5.4227467 -7.9381466 -1.1227317 4.369028 -1.4491551 -2.0032265 -0.628865 1.9856257 1.4472945 6.592286 5.759191 5.290066 -4.6033845 1.9724506 2.9013371 6.739926 -0.86979926 1.3853662 3.4761329 4.251542 -1.8772469 6.096283 6.8722234 4.827478 5.9326906 2.449558 -1.608919 1.5929492 5.2899275 1.1840618 -0.32231727 -4.813962 -4.6428885 2.04033 3.5910406 1.6387439 -3.1720645 -1.9213685 -0.20019637 4.5848594 -7.1224427 -2.8703585 0.88534445 1.6376565 -8.64956 -2.925439 0.33322904 1.4312191 3.6841288 -0.09600818 -0.93572396 6.158859 -0.83971775 0.61503446 3.0943208 3.682018 0.9002854 -0.4338228 -8.505633 -5.675068 -2.7374513 -4.5669947 1.988525 -4.0332685 -0.860217 -0.08789742 4.7437067 -0.5797102 -6.1409388 2.3413432 1.8616167 -3.271184 2.3015165 0.77352685 7.204715 5.4954724 -4.8360214 1.3528001 2.1291068 -6.810104 1.827608 -4.924349 -0.0672078 -6.558059 -5.1205006 1.9196496 -2.7767694 4.097616 -0.78516513 -0.75710154 -0.55749714 -4.3050756 7.119726 6.3903522 -1.0838331 -1.416125 -1.8997738 -1.3391435 -6.0719557 -8.405836 -3.875723 1.2799835 1.6496358 0.61623764 -8.377178 -10.510725 -0.8960904 9.334454 4.3713775 0.35797748 -2.388895 12.000127 1.6299089 -3.8080761 -9.516205 2.5752268 -3.145545 1.9812858 4.6543655	16alpha-hydroxydehydroepiandrosterone is a 16alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid, a 3beta-hydroxy-Delta(5)-steroid and a secondary alpha-hydroxy ketone. It has a role as a human metabolite and a mouse metabolite.
6999955	-0.45608944 0.8216838 -1.3254968 -3.8361046 -1.8961256 -2.9069755 -0.49093294 1.6226966 -1.5873921 2.4374552 1.2829758 -3.983272 1.2336603 1.3422744 0.7121718 -2.2042015 0.62794375 -1.0232246 -5.160984 -0.2710269 -1.2786927 -2.8707552 -1.3430638 -4.4765053 -1.9224937 -0.9727417 1.3716371 6.4288516 -1.9456997 -3.1664793 -0.33399588 -1.0521148 -0.405612 2.3316007 3.7919865 3.1785069 -0.8919184 2.5150845 -0.07514195 1.4508623 1.1207954 -0.0549331 -0.5544223 -2.4111695 -4.1730194 0.44453177 0.15118514 1.1075878 0.4856847 3.7673202 2.7630591 -0.45640188 2.2085943 3.363548 1.8085216 -1.0339334 0.091861576 -0.6145944 -0.0009290725 -3.070694 1.2141634 -3.5214489 2.2729354 5.1856556 -2.5969558 2.0600238 2.353258 -0.5233147 1.8140991 0.051102906 1.829924 1.949337 -4.693201 0.92648524 -1.3740733 -0.32461444 -2.848608 2.1873395 1.6334193 0.180296 -3.3288536 -0.1810793 -1.3795516 3.055792 1.8451171 -2.1653767 0.4128783 -0.49634802 3.725122 -0.6209128 -1.0556428 0.667603 2.2616723 0.9609962 -0.0710466 1.1590697 0.83936346 0.0023821816 0.26958573 -0.5583775 1.4369986 -0.25846696 -2.5907533 -1.9782395 -2.052774 1.2411066 -2.0941544 0.37509263 0.4699384 2.2753992 -2.0444741 -0.41794598 -4.8316216 -1.148267 -0.8432619 -1.9011514 -0.028572679 3.206803 1.7283849 4.6320777 2.4600344 1.3618464 1.5638063 0.8496015 -0.034000352 -4.870069 4.2995877 4.9768457 -1.8941611 1.6501732 3.7214777 -0.47167253 -4.574084 2.4002593 2.8996792 -0.98499274 -1.1700326 2.0184188 8.794333 2.0399835 -3.2910597 -0.53324765 -1.4321816 2.9486613 3.47719 -8.7210045 -1.512329 1.7408891 -4.186525 0.83852893 -1.8051915 -1.239963 -6.285255 3.231623 2.0525885 -0.6779286 2.8836737 4.2947836 5.6964235 -1.708952 -5.528486 1.3011338 -0.8603372 -4.278473 -0.15727502 -1.231744 3.0049326 3.788607 -3.106854 1.0044891 1.4469348 5.022243 0.4478739 2.0547822 -2.1931198 -1.4768641 5.7069426 4.8436856 -3.716257 -4.492523 1.1287225 -0.54851854 -3.4954731 0.6624023 3.3948784 1.8688058 -3.0574503 0.89143586 1.3220217 2.3093174 2.5031028 5.49866 0.92916614 -1.8882302 0.5509396 0.5043199 3.0628436 1.0770837 1.8420472 1.1913147 -1.4278865 0.6866635 1.4050632 3.1168172 -0.9021468 -1.2160751 1.8361332 -1.3900068 2.071862 0.9853074 -1.0991344 0.64811623 -0.35846445 -3.0212169 1.5716647 -0.32741803 -0.19773406 -0.8620332 3.0211387 -0.4776975 -0.84140575 3.4093568 -2.8427675 2.6438265 -5.4439254 1.8823382 -2.1414194 2.4366226 -1.6661428 2.273342 1.1677556 1.2472095 -2.1169586 -2.4978685 2.3056288 0.30127826 1.946692 -1.3444257 -2.746131 -2.7489746 -0.79811686 2.2040184 0.7868733 -0.8991871 0.46197838 0.56310284 -0.584092 -0.42444766 -2.964242 1.0633832 2.4003904 0.41293836 -0.3366422 1.2191896 -0.13162133 -1.5331844 2.4976602 -1.6210792 -0.5800277 -0.10915862 -0.324433 -3.5141652 -1.6770896 -0.2242158 0.14577186 3.239538 1.9083842 0.9440986 2.1765075 -1.0816982 -1.4647875 -1.8210877 1.1288605 2.621405 1.6644171 1.2203394 -0.65273213 0.83860254 0.8731314 -1.0947154 -5.333428 3.3871727 -0.6649848 -0.019005477 2.6186297 -0.59877515 -0.5385634 -0.18129334 3.5485854 1.718678 4.6034884 0.6474192 2.9929464 -1.763012 -1.5765076 -5.051991 0.30701557 0.7434701 1.7231225 1.8531376	(S)-citronellic acid is a citronellic acid that has (S)-configuration. It is a conjugate acid of a (S)-citronellate. It is an enantiomer of a (R)-citronellic acid.
70679240	-7.8857503 17.057087 10.126227 -1.9048029 1.9465916 -49.720516 6.1259933 -0.949981 29.897915 11.511952 -0.46223697 -12.317781 -22.997519 13.717621 12.637832 -7.51187 13.018402 -22.679052 -58.568424 28.192684 -14.316774 -38.488262 -28.668211 -13.194632 -21.878717 5.269036 7.8495717 15.519313 3.6909597 -16.05774 6.1545773 -5.2561836 7.9259195 22.340334 41.32492 1.2836809 -12.93362 26.035707 7.0951695 0.8516956 -26.81241 11.223122 -4.421616 3.01789 -8.270788 -0.045516074 -2.2129772 18.205948 -3.1604056 52.82187 18.70722 -7.8922944 25.651323 5.1700735 39.096703 -0.22364607 -9.322645 25.061451 -9.209734 -6.2842317 11.949953 -18.231123 3.5580647 13.509447 -16.42182 0.768131 12.2360325 9.513991 -1.5656257 -18.482662 2.4428446 11.811663 -27.288967 10.611112 -0.5616785 -16.430086 -43.636955 27.464783 -1.9345555 6.0070615 -24.907843 -18.756256 -14.346356 7.682066 14.7447195 -6.5756593 22.696384 7.2291155 20.96563 -8.293109 -3.5954828 0.17260885 -0.4693484 10.760632 -5.2633014 -11.955892 22.706974 6.8790464 -0.27887493 -9.219554 24.659723 -1.7145008 -35.054813 -1.8854825 21.795887 9.645892 -4.0732136 2.85681 4.678479 14.083389 -19.034376 15.22504 8.484684 -4.770911 36.50292 -24.019497 -10.675281 14.052792 25.66294 20.720522 23.181038 8.485495 -28.45599 -9.395454 17.804167 -48.916245 41.66835 20.90537 -30.49299 21.312872 0.56530184 12.043841 -32.534782 42.75271 52.92313 10.819385 12.323671 -8.666674 41.21565 34.54744 -20.15695 -0.78776455 8.996619 12.212439 56.065704 -21.280867 -19.134325 41.752438 -31.907461 5.202488 21.559845 10.510714 -24.757507 10.825485 0.8059057 13.916339 46.138954 25.89144 50.72596 -10.956408 -47.47747 1.8046473 -23.229687 -2.1337328 15.419837 -7.221579 69.607864 20.142776 -28.767664 0.3878752 20.112648 28.06042 21.66305 -5.7026744 -8.129075 0.65123177 35.16891 33.601635 -8.585528 -6.0427866 -26.121065 5.831596 -24.79012 1.3560284 3.2318091 -8.553608 6.7051244 -20.155764 8.953643 -2.1136987 17.652973 13.211104 6.7618966 16.413198 2.1091511 18.53112 4.8635073 2.92433 5.7610664 6.2066917 0.7953785 -4.882515 13.563822 34.066647 12.710538 -2.9734783 -4.7941427 1.487162 -1.4269456 19.933132 5.111588 -6.9726152 -18.442148 -9.812016 -12.6424675 21.886566 -6.806789 -0.13403398 12.984009 -14.505224 -5.2933254 -0.28377804 -3.3463182 24.309738 -10.884235 -23.278008 -24.418081 8.993452 10.298651 13.650253 -0.5816284 6.2098303 5.5976787 2.8998854 -5.3658876 4.306517 26.613846 -2.3514097 -35.329964 -15.736776 -7.033852 -2.530721 -0.6776276 -7.529247 20.843596 5.6852136 4.2734876 -18.04871 -7.248321 -4.5789514 9.007684 8.75198 -15.400531 14.031005 15.352421 20.826826 0.588209 -36.75139 -16.005573 8.755277 -16.833038 -17.098888 6.2234015 -3.9085286 5.2902756 -10.551627 17.63656 15.208413 26.08692 -6.501953 2.5905144 1.7696296 4.311013 3.2311425 38.164165 35.193737 -4.706374 -17.153193 19.20074 17.063171 0.21223766 -6.3355474 6.4910226 0.9942466 25.147305 -22.968979 -14.081871 -9.199154 30.491032 8.324888 14.816003 -15.924337 44.06245 -4.275795 11.598548 -38.738865 -7.0055637 -8.950245 21.666298 10.397576	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
447154	-1.317628 9.438733 0.23958361 -7.5688615 1.6198045 -9.695225 -5.0200834 7.2519917 -6.8330894 5.2385097 6.3011775 -6.0864573 2.6433244 0.97505987 3.0534258 -6.4215817 3.168113 1.1949 -11.932791 7.1045814 -9.559753 -6.1754766 -4.143291 -11.390619 -2.3039517 3.0385652 2.5038838 8.247877 -5.3818913 -9.860909 -4.8346386 -4.3532386 2.6708813 5.7584095 1.7114658 7.261059 3.212027 8.144379 -0.006402999 6.2788887 -6.8961406 0.7709229 3.2157671 -4.4200644 -11.201206 -1.8464026 6.5438137 -1.7853668 -4.4724216 4.697129 10.076534 2.8221714 4.288762 6.0303187 1.9990463 -3.1964378 0.03959582 -4.632067 -5.1279626 -2.3908243 0.0006608516 -2.8782158 4.1359434 6.5075417 -1.8375925 4.8642416 -0.18037723 -0.8597852 2.3218713 2.6102598 -0.40997133 7.3957415 -7.641188 3.3193364 -2.7879505 -1.6869557 -5.380951 5.0826044 2.2645135 8.036834 -2.3390963 -6.43149 0.14008321 2.7372513 -0.8836967 -2.3923333 3.38341 0.47863337 10.193421 -2.3913782 -0.8434845 -2.7944274 2.0506253 4.2143974 0.29544568 0.9328864 2.3942034 -2.231309 -6.260864 0.85276484 1.066839 1.8427062 -6.808971 -5.258008 -0.049434543 -0.0482599 0.1412499 -5.417228 2.386536 7.2253723 -5.3376226 -5.469935 -9.529738 -1.4703723 4.845209 -3.589901 4.2499704 3.1173718 0.24978703 7.938584 3.3927422 -0.25854868 -9.952582 -1.0552882 8.668043 -11.123894 8.0370035 10.761971 2.3566525 4.189374 11.812902 0.1341711 -9.136388 6.4179077 8.961547 0.52127415 -1.9334258 -4.7187424 11.023228 3.6000419 -2.0687706 0.7820585 0.95330304 8.525826 15.659554 -14.873759 -2.4595902 7.1337514 -9.70803 4.3244185 12.107757 -6.575928 -13.130356 2.445193 -4.280424 1.8748844 8.582683 5.813626 9.046503 -9.376145 -9.67696 -0.054572724 -7.8239927 -5.825003 6.691807 -6.3665075 16.01235 5.8227105 -7.9979153 -0.4917541 -0.09771217 2.3368876 7.197749 0.7754394 2.2071266 -6.2724075 13.554953 4.1957583 -11.56212 -8.406057 10.8668165 -0.6795836 -8.209438 2.5283372 8.781319 5.3874516 -6.874725 3.4790576 -1.462079 3.4094465 11.3783455 5.2355103 0.2965677 -6.104159 -5.7897735 -0.43455452 5.727222 4.795161 0.15409318 -2.5658169 -6.2857437 -10.504297 4.4515553 7.4584713 -0.29559553 -1.7044703 2.837199 0.8371805 6.7789617 7.1158175 0.01918991 6.6172276 3.0573988 -1.9236029 6.648464 1.7040619 -10.883758 1.9042774 5.7844934 -1.698106 1.2063978 -3.2485857 -8.312731 1.3598894 -13.516084 1.7183661 3.6859689 2.2015436 -4.0590973 -0.81405914 1.2154077 8.6839285 -3.988037 -4.339926 -1.4141456 1.2089013 2.5367508 -0.20975755 -0.6663705 0.39040777 1.9984622 -3.3549852 -2.5464883 -0.9160811 2.0032482 -5.830312 2.776203 -2.6737072 -6.7606425 3.734047 7.077194 6.008721 3.1844368 -1.234283 -4.7170973 -0.54834914 8.3065605 -6.576117 -1.3861611 -7.9097753 -0.20696595 -6.818421 -6.260316 1.4414387 -2.0190911 -2.563266 0.109039545 0.051774204 5.2306104 -0.65731317 -1.7306476 0.7770391 6.0396476 6.786298 13.149242 -1.2612275 -0.8470821 1.203238 -1.3695371 -1.3258116 -6.95214 -6.5022254 -5.428059 4.9542866 8.725396 -2.7328246 5.8061776 -0.013611726 7.6956015 -1.5319138 10.199871 -1.1214106 7.4613194 -2.8501606 2.506363 -6.909959 2.581087 1.8856441 4.6187477 7.3230934	8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide is an optically active monocarboxylic acid also having amide and phosphonate functional groups. It has a role as an epitope. It is a monocarboxylic acid, an organic phosphonate and a dicarboxylic acid monoamide. It derives from a glutaric acid.
7657	-1.6281278 5.3543925 -0.38722146 -3.1237938 2.051905 -4.5259137 -6.947956 2.275759 -5.2064953 2.7680619 3.1721418 -2.0223742 0.8436545 3.6137962 2.4146829 -2.177267 0.9754865 1.2377021 -4.5369697 2.338976 -3.6226172 0.94220346 -0.19578215 -5.652492 -0.27721098 -0.7662206 -1.0752864 5.5205936 -2.0692844 -2.6992192 -2.2940986 -1.1112219 1.3085532 0.13329633 -1.3325862 3.3007658 3.6086059 1.348602 -0.9043449 0.26068172 -3.1127264 2.0566933 3.650294 -2.4615507 -4.039778 -3.8555307 5.8671474 -3.1666553 -1.4562687 1.5347346 5.537204 0.46689802 2.2783535 1.1754636 -2.9387348 -2.1218107 -1.3794824 -5.0060368 -4.604832 0.30914894 -1.5150708 -0.26312637 -0.51669335 2.6213505 0.58736557 2.97956 -2.579126 -1.2906214 -0.15905473 2.292809 -1.459231 3.5885985 -1.6867714 1.8823409 -1.6306341 -0.4039842 -1.6196376 4.6701837 1.8328481 4.2323046 1.930892 -1.4194835 2.6511428 -1.5220909 -3.0196354 -0.9538284 2.8362913 -1.8653959 6.489255 -0.89787656 -1.0093954 -5.4074945 0.6704949 0.6708604 0.41196942 0.09828364 -1.308053 -0.14077309 -5.180115 0.071554706 -2.0178432 -1.3657794 -2.5143163 -3.0426786 2.2795475 1.3580154 2.0805557 -4.109565 1.5132494 1.6190306 -1.4970771 -4.3842754 -5.5752935 -2.530778 4.0457015 -3.3647394 3.3065927 0.80803174 -0.10972932 3.432711 0.78077304 -0.5016884 -4.6056776 -0.7212598 6.866821 -6.6677446 2.5481396 4.781819 2.5457013 -0.025239855 5.994239 0.07230901 -4.2409744 2.7713194 3.2881393 3.1037614 -3.0406322 -4.347754 0.18363503 1.9665096 -1.969056 1.3666629 0.13605104 2.5752327 8.628906 -6.731339 -0.03490553 1.4172113 -5.6276884 2.6418724 8.797986 -5.4841247 -7.805246 0.95753276 -1.992031 1.1003785 1.8147515 0.95831305 2.061899 -6.5612087 -1.8027841 -0.69998306 -3.3650537 -2.6954527 3.5231948 -1.0809137 9.029001 1.5173762 -1.9956911 -1.6795865 0.23128057 -2.1975229 5.272757 -0.24493116 3.109699 -4.938016 4.254176 -1.3075144 -6.878355 -1.8174275 7.108689 0.12286353 -4.0825987 -1.1676162 3.6091504 1.6551362 -4.649772 2.679736 -2.2599356 -0.07075335 5.5715585 -2.065822 -0.6890663 -3.2388873 -3.52732 -1.9216555 1.7345164 1.0016214 -0.5014964 -0.17392766 -1.2533498 -7.9605656 0.39635783 2.6473851 0.9971813 0.30053794 1.1854682 -1.6688821 4.671512 2.8393974 -1.223175 5.2888417 1.9797139 0.3072309 2.6835577 0.46270514 -4.214018 2.4978442 0.33706158 -2.7083056 2.6203332 -6.754642 -4.5810423 -1.729948 -7.084024 1.3914552 5.9387846 -1.1792952 -0.72627383 -2.746108 1.3668227 7.0461707 1.8305911 -1.2803409 -2.3838007 -0.014461376 -1.4158692 -0.26843798 0.9920063 0.46047577 -0.1472058 -3.0095115 -2.0422812 0.21042731 -0.11327188 -3.1378696 2.8580651 -0.7313523 -3.8136697 2.5773053 0.5289735 4.797168 2.7061725 -3.0186985 -3.105721 -0.08171273 3.2067406 -4.319541 0.10254938 -4.4295726 -1.1304073 -1.263574 -4.9196973 1.4265887 -3.5177588 -2.406847 -2.927664 1.1523744 -0.1761335 4.022589 1.0190632 -0.9599994 1.6125971 5.2704215 8.563856 -2.3489559 1.8790643 3.1922457 0.1906876 0.220348 -5.0726724 -6.3889375 -4.786033 4.8932095 3.4821563 -0.63540584 5.252311 -0.9152249 3.4394214 -0.10077819 1.2420096 2.260455 4.537102 -0.79554564 3.4636245 -2.4142563 1.5021967 0.7920779 -1.1356943 3.8780417	Dibenzyl ether is a benzyl ether in which the oxygen atom is connected to two benzyl groups. It has a role as a metabolite.
52951892	3.6967287 6.995461 -3.3664908 -3.049697 -5.944598 -7.051823 -8.462977 0.8832628 3.024349 10.513852 11.047312 -8.521814 -2.2707107 13.697984 6.0150175 -3.8252413 15.040648 -1.9790311 -15.553956 3.4490073 -2.6959834 -17.612198 -7.637549 2.0075126 -6.2284193 0.033695653 -1.4996345 15.2444 -1.5706825 -10.351653 -0.38515648 -1.1592926 -1.4883026 7.211179 8.837544 2.1197531 -1.0108083 7.5746922 -3.9665756 -2.8164055 -3.0127964 7.3694434 14.129034 -10.944876 -3.4462998 -5.319878 1.6753738 -0.9992924 -1.8556281 6.037739 9.681257 -6.5512786 8.053101 3.012481 1.095769 9.574056 -4.884199 2.1139739 -3.9968784 -1.3758855 11.21885 -6.1407094 -4.974118 11.985626 -5.652304 -2.6209514 6.3811183 6.837281 1.6904483 -1.3793834 -7.635921 1.5089593 -10.64717 0.5607195 4.7236867 -4.0801997 -2.8995984 13.209495 5.860611 9.347007 -0.789235 -3.7847672 -0.17216769 8.824608 1.2259222 -5.93612 3.7109225 -5.661039 12.636639 -4.772049 3.0115156 -2.8588567 -2.337533 0.7666623 -1.4853783 6.656111 2.9745905 6.2220545 -8.5056305 -5.7962313 -3.0749643 -13.190629 -8.887802 -0.77951115 9.350042 6.31508 -2.3239837 -14.995235 -2.358942 8.478185 -10.358808 2.4216623 -1.3859017 -3.431359 10.913309 -3.9915948 1.8148931 -3.8382845 4.909938 10.573837 3.3820643 0.552946 -5.0963907 -2.8201942 12.259421 -14.752933 10.672694 3.7588534 -1.6617362 11.013643 3.94883 1.2909837 -8.641662 2.666449 12.884305 6.6246977 2.7019958 2.410208 8.5833645 12.654149 -5.16893 -1.6967682 -2.1879413 4.3737535 6.969696 -9.034358 -8.094389 3.298452 -6.8001957 -3.3131578 -0.38040143 -4.8611345 -14.140215 2.3270326 2.9352016 -1.4000916 5.8787956 4.605543 7.3589644 -8.487644 -3.2503273 3.8567848 -4.235202 -6.1311917 -6.164227 0.8427179 14.2307205 5.199536 -14.389445 -6.601837 3.308616 9.147991 2.38987 0.8724145 -1.5610675 -6.2790246 0.72570026 6.708211 -3.8844264 3.0500145 -1.1185716 4.066111 -13.326315 -3.7099352 4.1037297 -0.08565646 -14.494707 7.395251 2.1480172 1.3572688 9.875836 2.801329 2.4082222 -4.9857473 4.6454544 -2.0770376 13.394008 -0.1842086 -0.20607276 3.3184955 -1.018249 -5.388443 3.335648 11.120974 1.4025007 5.259139 8.665916 -1.8747816 7.6216035 7.0358615 -0.9150585 4.6647024 -3.7468197 -10.180415 5.531813 0.4593944 -2.1305182 0.2253474 0.48042372 2.2029498 5.8861027 -10.272541 -6.42315 -1.4645724 -2.3730366 -7.776811 2.7766736 2.023907 4.8377905 3.261879 2.6771824 7.602395 4.7178183 -6.937071 -0.88354325 2.629806 3.175398 -1.4136928 -2.676481 -13.341211 -3.5198057 1.7671138 -8.78519 3.645434 -7.8288326 -6.3671 0.021445697 5.246374 -6.7581854 -6.427168 2.996268 3.822398 -4.674642 -1.6489478 -1.7967917 7.807609 4.9435024 -2.7773783 3.83373 -2.5843236 -8.26182 -1.1189137 -6.990167 4.6938214 -6.874334 -5.193113 -0.24768691 -0.5522888 2.4505243 -2.2896607 3.809998 -3.7069101 -3.3112001 14.019724 9.65611 -2.9395783 -0.14459987 7.7359056 -0.67933005 -5.5094957 -15.209335 -6.085201 -2.0725374 6.2687874 2.2289875 -6.0188346 -8.431581 2.235135 12.004041 4.3922086 5.711448 0.05103032 18.146229 4.6376686 -4.70742 -13.731975 6.351486 -3.2996314 1.0022125 10.434854	17-hydroxyazadiradione is a limonoid that is azadiradione substituted by a hydroxy group at position 17. It has been isolated from Azadirachta indica. It has a role as a metabolite, a plant metabolite and an enzyme inhibitor. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from an azadiradione.
57262456	-0.4764282 3.0716858 -1.5705411 -5.5051775 -1.929924 -6.7394624 -0.4017383 2.2908404 -2.9475393 0.5880677 2.7582433 -7.6281514 0.08606154 -2.5292394 -2.649959 -3.9997532 -0.99507844 -1.9091415 -6.84836 3.0071292 -5.898055 -4.355981 -2.1046717 -4.6507654 -2.9070492 1.7530113 2.337788 2.755317 -2.6582572 -5.3091035 0.622655 -2.619333 0.5493652 6.2794895 3.6239667 3.143903 -2.5075512 2.7099268 0.49774063 6.8100767 -1.9869865 0.21058649 -2.1391444 -1.973862 -7.5049133 -0.028210625 -0.37010235 2.400311 -2.2419264 4.58315 3.6264884 1.921002 -0.3907612 3.3467093 3.0340822 0.56922793 3.2871432 0.16378361 -0.58266115 -2.9819002 -0.53088856 -4.2203283 5.0853777 4.3508143 -4.9442234 3.5096056 4.8430357 3.5392437 -0.3552794 0.88762164 0.8503 5.4898977 -6.8183994 -1.6836152 -2.899164 -1.1001029 -3.4293435 0.37266022 0.9129571 6.7796316 -5.0497317 -2.6839993 -3.3540463 5.2661104 4.0018277 -2.994456 -0.15661986 3.6324039 4.4318304 0.15027696 -2.0980296 0.18655811 -1.5503598 3.639876 -1.6539571 2.638096 0.69835615 -0.015357345 -3.461406 1.4690876 2.6954715 0.63936716 -2.5157979 -2.3688529 -0.5165038 -2.744264 -2.2594166 0.04464952 -1.5846177 3.313661 -2.861538 -3.5733378 -5.107873 0.9359098 1.2629323 -1.351623 3.1177652 3.8807232 1.9325802 4.6387353 1.5249189 -0.23256485 -3.6980877 -0.093819946 1.5418793 -4.527746 7.4585247 6.9106107 -0.2956722 0.24363996 7.8300915 0.21113238 -4.545454 3.882459 4.2342772 -1.4223968 -2.1804843 1.0900296 9.676849 -0.4566327 -1.791685 -2.1258914 0.38433582 3.8551908 6.276654 -7.6121864 -2.664438 3.675838 -4.1516366 -0.19778225 0.71956325 -0.88123494 -4.818118 2.2457807 0.46129033 -0.4407637 4.7800055 3.2417934 4.816325 -2.727963 -5.478499 -0.03093696 -1.2366377 -5.041908 0.70781296 -4.7496157 7.770768 3.294259 -3.0456378 0.1857402 -2.5201206 4.631039 1.5500271 1.3534477 -0.85366684 -3.3986077 8.066083 6.5044713 -6.852505 -9.353934 4.1633606 -1.664293 -4.0364013 2.0984385 4.7061977 2.7972867 -2.6054087 1.053553 3.4940789 4.5316534 6.0421267 5.38685 2.1944666 -4.5427585 -1.7100661 0.073329434 2.9392586 3.0364203 1.7594727 -1.3564007 -4.166639 -1.1265254 1.1583834 3.295781 -1.1835678 -1.507836 4.049209 2.2681572 3.4958315 2.7578561 1.8817488 0.104217365 -0.3723922 -0.3946651 2.4486468 2.6586154 -4.377359 -0.003965378 3.7350626 1.0053825 -0.45301485 1.5360508 -4.083154 2.2150989 -7.839334 1.1365424 -3.0586839 1.0189104 -5.924325 4.455637 0.39017493 3.3642032 -6.2027297 -3.1829457 2.8994296 2.675677 4.1115546 -0.93769115 -0.30176365 -0.70048 1.1121494 2.2341444 0.07843715 -0.17596091 0.39235726 -3.1570053 -0.81743956 -0.48197958 -2.924086 0.947473 5.420171 1.0945919 -2.1398096 3.2296805 -1.7824206 1.951384 4.634673 -2.2211013 1.6514637 -0.16694838 0.42590284 -4.5214877 -0.95574164 1.1427236 2.219514 1.7662101 2.9837599 2.790709 4.437273 -3.2829533 -2.6359987 -0.30008456 2.1144307 2.7176251 4.445625 -0.82541543 -0.48777813 0.45265752 -1.6040825 -1.818784 -4.2497153 0.13605212 0.1469975 1.4497017 4.8259287 -0.91165364 0.100382864 1.2460871 2.6285295 -2.1174352 7.8701277 -1.7045887 3.6014836 -3.802841 -2.3258078 -6.3133225 0.3608839 0.6692485 2.6925125 2.922532	Gln-Val is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-valine. It derives from a L-glutamine and a L-valine.
439701	-1.0224895 2.8078687 -1.6681815 -2.1269615 0.0011962838 -4.1814585 -3.9783773 2.3384507 -1.4671311 1.4649382 3.5266242 -3.2973735 0.438427 4.496115 2.2594001 -1.3552618 3.1045787 0.6565352 -5.7611794 2.5242841 -1.9195573 -1.1813253 -0.64114076 -3.1796134 0.6889817 -1.6057359 0.49434364 4.4646053 -1.5059016 -3.154611 -0.97475594 -0.7774182 1.9395269 1.5072829 -0.40358236 1.8356848 2.1493664 1.789475 -0.14016359 0.047786005 -0.6811116 2.5077891 1.7091236 -2.074357 -1.7543092 -0.39259666 4.0015574 -1.6001956 0.5917342 1.3555624 3.5476263 -0.40571958 1.6575391 2.2519028 -1.8857985 -0.46915394 -2.7319775 -3.4301414 -2.7992454 -0.9912335 0.17571256 -0.14160079 0.37781736 1.4003594 -2.6416714 0.92936313 -0.6196051 -0.12397499 -0.56673527 2.2521772 0.7594311 0.9750285 -1.82147 0.62447435 -1.178476 -1.6253211 -2.7198386 2.930765 3.9858308 4.199271 0.7032883 -2.4486136 0.1695155 1.1629238 -1.1411953 -1.528194 1.3582165 -1.3135397 4.1921754 -1.5191349 -1.055849 -2.8854668 0.24133593 1.5919739 0.1735451 1.713451 -0.03406614 -0.19820899 -4.0923166 -0.41006982 -1.3878052 -2.3508575 -3.5171325 -1.2177836 1.7163526 0.36112458 0.14194207 -2.8103905 0.45382053 0.7034744 -0.6921425 -2.0052974 -2.556907 -0.80692893 4.035541 -3.2996376 2.3975017 1.3664143 0.8101209 3.7401063 0.7852855 -0.3366477 -2.8720157 -0.3034777 4.0731955 -3.5416768 3.0885103 3.6361847 0.30176878 1.3833736 2.9390674 0.9063614 -5.869567 1.5733274 4.9318523 2.0838156 -1.3021972 -2.8441265 2.3425379 4.404935 -1.4789817 -0.45648694 -0.12641785 2.8960862 6.745987 -4.592798 -1.3312532 1.7196747 -3.4102244 0.87927455 5.199446 -2.3148656 -7.822198 1.6914792 -0.88254976 0.096044436 2.2013812 0.66148925 1.5588732 -4.429419 -2.5570033 -0.6815533 -3.1633086 -2.4471855 2.2510607 -2.932121 6.833991 2.6728706 -2.871751 -1.9072005 -0.2481182 -0.5791007 4.7711673 -0.13455133 2.169327 -1.9619592 2.6198518 1.4140613 -3.0693588 0.331079 4.702664 -1.0381486 -3.411634 -0.15266597 2.4270895 -0.5555367 -4.251743 2.1891255 -1.9062319 0.5001596 4.8404236 -1.4434078 0.18812226 -1.7195746 -3.2793958 -0.2191701 1.9690287 -0.8123193 -0.5224229 0.033871792 1.1772568 -4.9689775 0.41551298 1.5532165 -0.4444281 0.7594975 1.5344205 -1.5198756 4.332077 1.7857702 0.11801727 3.5618055 0.2635471 1.2723067 2.6997604 0.6489171 -1.5218691 1.5903801 -0.82180244 -2.0626276 1.6363991 -3.724313 -3.7145696 -1.8504432 -4.4449997 0.5287888 3.1124735 -0.9204479 0.063962385 -1.5752975 1.7904975 4.1559834 0.17510125 -0.47240332 -1.9297086 0.17205083 -1.8509291 0.6484064 -0.29534775 -1.3420211 1.013018 -3.1148374 -3.1734936 -0.54576206 0.09113391 -1.348288 1.531521 0.93881935 -3.0179925 1.703215 1.7697237 3.872744 2.4680738 -0.644695 -2.815511 -0.12650174 1.2653471 -3.1222117 0.4276875 -3.4784858 -0.35963207 -2.4187877 -3.8735652 2.034665 -4.093494 -0.07492255 -1.6663264 0.79051805 0.3713851 2.068347 2.1256287 -1.5594877 1.019443 5.8494906 5.180251 -2.127456 1.6564991 2.5404284 -0.54843974 -0.31778988 -4.66977 -3.003164 -2.7678683 2.664642 1.6964957 -2.5802212 2.5495355 -0.15234047 2.5262048 0.3500231 2.0543969 0.16645536 4.8053217 -2.1275759 0.6562548 -3.104876 1.034436 0.09775064 1.6319572 1.8445116	N-acetylindoxyl is a hydroxyindole that is indoxyl in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acylindole, a member of acetamides, a member of hydroxyindoles and a heteroaryl hydroxy compound.
213031	2.2751265 3.738271 -2.3519983 -3.6189413 -0.7039588 -1.1719719 -5.4784584 0.634412 -2.197655 -0.022658354 7.42319 -4.5125537 -0.029989854 4.6320095 1.2187748 1.0812045 7.262682 0.32680768 -6.8512893 4.1391187 -4.2086434 -4.1577883 -2.0891113 -2.5378702 -1.0817877 0.21129067 0.40525863 8.315527 0.003004074 -3.4924138 0.58155537 -1.1656549 3.3764203 5.7303543 4.065373 2.8455713 1.5230492 1.7420249 0.76881576 -0.2531549 -5.2772436 -0.25425118 5.8986244 -4.9940367 -1.0366806 -0.47643223 4.52632 -4.786156 -2.9249368 3.2951941 5.210472 0.18070401 2.7355142 2.690544 -0.1411705 5.920407 -2.485673 2.1638725 -4.1986985 -0.6913053 3.6374502 -1.55305 -0.65813947 5.2835226 -1.7754637 1.2823737 1.4116943 3.8536594 -0.8879048 1.5005312 0.62884915 2.0427277 -2.0495355 -2.1171474 -0.087300494 -2.0735748 0.69568455 6.854439 6.903619 6.998289 -2.233498 -4.1438565 -1.7806145 3.9139757 1.8400751 -4.1685576 -1.0888317 -2.0984018 10.067418 -2.2012486 0.8888253 -3.610172 -2.4967904 4.455857 -0.8258119 5.849272 -2.090107 0.820359 -6.730519 0.7680472 2.8507884 -6.139942 -6.6386156 -1.3136708 2.6224935 1.689253 -3.702382 -3.8804567 -1.57049 3.4478548 -4.1035523 -1.460751 -0.052263692 -1.09328 4.4830647 -4.1682878 1.7780465 0.5721837 1.1772906 5.711901 0.99732107 -1.6292118 -4.142712 -2.3801405 6.551093 -4.611857 6.1634874 1.4586877 -0.72392297 3.3450239 2.2521331 0.6412417 -10.236383 5.3734217 7.5070724 3.2701726 0.25651884 -1.9399434 5.3178587 5.0724926 -0.08107647 -1.925379 0.6865736 3.0404954 3.1826231 -7.1019306 -5.555269 5.4690547 -3.041682 -0.511185 0.8122632 -1.357321 -5.921283 1.6144588 1.4539753 -1.5756692 4.7436113 -0.0012629982 -0.30033824 -4.183991 -1.956425 -0.7271645 -6.537965 -2.6917346 -1.2283208 -4.346453 10.269311 4.328176 -3.7864316 -3.7130628 -3.0877619 1.0456929 4.632631 -2.5105474 0.85252875 -2.804598 0.0456156 -0.044239968 -4.7977977 0.7741404 2.8892047 0.5345783 -5.450235 0.735702 4.428517 0.59569347 -4.733742 2.536114 -2.1711068 0.8257388 7.2198777 2.0915775 3.109363 -3.1387727 -3.8086395 -0.6051314 4.4227843 -4.000313 -0.11162328 -0.28712192 2.9582243 -4.6912293 3.5407019 4.21587 0.99832547 2.1260834 1.441279 0.040603265 2.695756 3.3851452 -2.4184601 3.3193188 -0.07476672 -0.5086869 5.4638977 -0.60991883 -2.6310184 -3.1650445 -1.1831585 2.2294097 5.342567 -4.759143 -5.3428583 -2.158937 -1.609868 -2.348497 2.3371031 -5.063327 1.563013 0.26774448 -0.42747277 3.0937908 2.4280672 -1.1993247 -0.40383166 3.3032353 0.29602432 0.014199745 -1.7425518 -1.9225545 -1.4369849 -4.370287 -4.324787 2.0875473 -4.16534 -1.6954125 4.143867 2.744896 -4.948578 -0.49143872 2.096451 3.8198447 3.6646643 -1.0887399 -3.71655 1.2307515 4.5739446 -3.2004075 3.0624244 -4.992897 -3.5218174 0.22215018 -3.303626 2.622358 -5.5468535 -2.8315396 -0.08853423 0.8196771 4.214217 1.9890083 3.390125 -1.9768353 0.5922744 8.950836 7.212535 -5.7363396 -0.90192205 3.7785501 -2.543358 -2.049807 -9.5735445 -5.7419143 -3.8654065 3.1706069 1.2815024 -2.476073 -0.7907537 -1.829811 3.743892 -0.52905804 3.157413 1.201622 4.082806 -0.65735424 1.1526425 -4.451501 2.2606628 0.95745546 -0.46618885 3.3601246	Fenhexamid is an aromatic amide resulting from the formal condensation of the carboxy group of 1-methylcyclohexanecarboxylic acid with the amino group of 4-amino-2,3-dichlorophenol. It has a role as an EC 1.14.13.72 (methylsterol monooxygenase) inhibitor, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a monocarboxylic acid amide, a member of phenols, an aromatic amide, a dichlorobenzene and an anilide fungicide.
45266534	7.5737348 18.80684 5.4546165 -7.222681 4.118419 -24.888515 -5.053627 14.021663 5.825936 13.879893 17.809591 -12.537292 -0.57871425 7.7979417 6.232788 -10.823815 5.777677 -2.1816752 -29.950794 12.22299 -19.645302 -17.456467 -19.27525 -15.360526 -17.571642 5.1690197 5.579145 17.874512 -7.9928837 -14.892336 -1.9346484 -2.2928686 1.8794873 15.398566 19.617197 7.2475843 4.632353 16.67919 1.2489876 4.067535 -12.013366 1.6130412 -3.6413076 -7.621804 -15.400422 0.47996533 7.686611 -0.9899961 -3.646692 6.5693316 22.958881 -2.962649 12.824095 9.931884 18.268423 -4.4398904 1.8112503 -2.217931 -9.403715 -11.921686 6.261487 -9.941921 8.324328 12.722393 -4.676531 0.55726016 8.37402 1.5724549 5.9277897 1.8975916 1.3510485 8.859476 -20.730955 6.018497 -2.3936887 1.5680647 -21.063393 6.6153345 6.073429 6.070348 -8.53272 -10.508821 -2.2305362 8.058348 2.8007474 -3.5169442 11.682621 7.1937003 15.092063 -7.4811954 -4.7784514 -0.5415551 5.63646 4.619889 -8.848008 0.31087166 15.914673 -2.100705 4.5303025 1.712483 10.484564 6.693457 -10.772723 -1.7405496 -2.1910794 -3.3647203 0.06523832 -3.6449053 6.769775 20.842863 -16.997847 -5.197022 -11.841396 -3.0213134 14.904163 -0.71051174 -2.8805592 0.45032015 13.500125 12.544771 17.24474 -3.6529047 -21.847023 -0.5065886 10.800398 -22.468073 28.826433 14.613373 -1.7563365 20.050522 11.542222 0.7439207 -18.186314 19.11262 23.401371 1.4282849 7.6375484 -0.022443641 26.318033 16.056856 -0.074340165 -6.398038 3.3014956 16.50761 25.906551 -23.092432 -3.8253546 25.166574 -21.132622 2.3100517 12.2217245 1.8809931 -22.701836 1.9628123 -2.8721266 3.098012 16.497253 19.852842 21.51728 -11.198633 -13.872648 3.553143 -18.982445 -10.920406 7.7836356 -12.476328 26.5479 12.145368 -19.466894 -1.8263264 6.087964 12.582675 10.733273 -5.7114353 0.39162293 -7.302905 22.327244 11.456873 3.247731 -5.154167 1.5476145 -0.24169847 -7.5375657 -3.4524083 10.291938 -0.7255637 -4.6171083 -2.8736734 3.1108882 -0.81796765 14.43992 12.523048 3.2984874 -3.4148278 -6.9970493 4.7267966 4.741968 -5.0504785 -2.739139 -0.81307656 -8.387348 -9.983928 10.596956 18.189417 1.4214863 4.0775886 4.0800815 -3.1052186 14.063561 13.659876 2.5850344 2.4135365 -0.42465943 3.6805239 -0.20054702 11.276798 -3.2606094 6.6244183 12.15677 1.3695949 -1.8822465 -7.568188 -8.904593 7.3090897 -15.26232 -9.877623 -3.235947 0.18939444 0.89252067 -1.0431603 -1.9418617 13.186485 -5.344891 -6.765925 2.8245296 2.3203576 15.799225 -6.230593 -2.5381896 -5.7264724 7.5266485 1.4647602 -1.2037731 -8.078896 11.045214 -1.3945886 2.4522645 -5.4461565 -3.7348368 -1.4464513 13.030086 8.235579 5.597303 -0.42926052 -2.6262488 8.575596 3.6689057 -18.385134 -3.5231128 -3.2917132 -1.4703693 -7.965828 -3.303187 -4.0180774 5.2853093 -3.137654 5.808611 5.769707 9.613505 -6.1542535 -0.33779788 5.635156 14.758895 0.10958787 20.71231 2.7269514 0.17026117 -11.687256 -0.16604862 3.8236387 1.0268358 -5.0212817 -9.324071 0.5371347 12.267676 -9.157086 -0.9182837 -6.75986 7.2881308 -4.4246087 17.909283 1.0018898 13.81047 -6.3407497 2.6938555 -16.718151 -3.8912644 9.5217495 6.1698794 7.3876257	2-methylcrotonoyl-CoA(4-) is tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylcrotonoyl-CoA.
441005	3.60293 3.9561806 -4.0885715 -1.904222 -3.4350674 -0.45149592 -4.863627 -0.72331494 -1.0760757 2.8957715 2.1065402 -3.9275868 1.1106815 11.764017 1.0688205 -0.22394884 4.213705 -1.8760995 -4.260427 4.5900464 -4.7761855 -3.3182054 -4.4424906 -2.0170271 -3.4539356 1.2769564 -0.09890044 9.608742 0.2135678 -2.4001458 1.7568461 -0.31617254 -1.0080388 3.6701488 6.646575 1.1461527 0.91464806 0.85920775 -3.2749074 0.39908877 -2.22954 0.3796164 5.6231284 -2.5635548 -0.27748057 -4.101053 3.6985478 -2.6092172 0.41511753 3.7466285 4.5528884 -2.2763798 1.4603249 0.7543802 1.12867 2.0551584 0.9564568 0.59031034 -0.9333269 0.69306433 0.36530593 -4.079116 -2.179263 3.9817195 -0.61983275 0.6745262 0.72024226 4.214397 0.13777235 -2.0866435 0.15470022 2.919991 -2.631577 -4.626788 1.5855211 -3.0016997 -2.1421592 7.204318 5.423168 4.5546823 -1.3903815 -0.22271934 1.2232878 4.535477 1.8157169 -3.6827197 2.1433444 -3.690584 10.835937 -5.374554 -0.37595904 -1.3567772 -1.3544539 0.29977396 -2.3159485 4.7221184 -1.1976136 2.7350602 -2.6730719 0.3787598 1.1879689 -8.666299 -4.7581835 0.028171327 3.4633985 0.11130912 -2.655625 -3.1462886 -2.3336635 1.6141392 -2.2547746 -0.07788673 -1.1346927 -1.3336718 3.608401 -3.3096433 0.7685642 0.1554425 3.2712288 4.0954223 1.0025678 1.7673769 -0.974782 -1.0215486 3.4561365 -6.900291 6.128651 2.227017 -0.99485135 4.338974 5.291395 1.6480367 -7.984422 0.57756793 5.3956995 2.348062 2.0936363 3.4114327 5.273847 5.501284 -3.6385124 -0.28501058 -3.6612744 2.6023612 0.43228298 -4.1195483 -2.3444555 2.277907 -2.8185036 -0.23524761 -3.0678878 -3.0169032 -7.377981 3.0795617 1.7878376 -4.0620885 2.630441 2.6149094 0.9034797 -3.5419903 -2.4174626 1.2164204 -3.8225436 -3.1874356 -3.3798642 -1.1306361 1.7548466 1.6575372 -0.12489924 -0.98704225 -1.892494 2.283215 1.0929629 1.8728288 -2.524048 -3.1527061 -1.3320582 5.1880407 -1.0177535 0.92291415 2.47989 3.3990963 -2.2401829 -0.75141925 1.7396704 -2.0853739 -2.5826788 2.9897127 -0.1967148 3.0533383 2.7506795 2.9129224 2.4546912 -3.2174795 -0.33818686 -1.3732421 1.3151755 -1.148716 1.5747603 2.5064762 2.5001504 -1.244639 2.3366752 3.258087 0.39724544 2.305674 1.6720972 -2.4780388 0.9405467 2.6466744 1.2746856 -0.4068406 -1.0234408 0.08349447 0.20046034 1.6210709 0.6011626 -1.0012796 -0.79696804 -0.64317137 1.8041027 -3.9163752 -2.6894138 0.8421941 -2.4109638 -2.8318892 0.694812 -0.69765145 -1.4540709 -0.12596932 2.075907 1.1373572 3.9481907 -2.9300065 3.3758755 0.05838269 0.8744614 0.7232585 1.6494529 -3.2302032 -4.225252 -1.8304136 -2.0230203 1.2320781 -2.0967543 -0.67972136 0.9800637 1.9117138 -1.2835625 -3.1788893 0.0059802085 2.337295 1.2772253 1.2166433 -0.47691047 1.727005 2.999771 -1.3320158 1.204421 0.40861475 -3.7861948 1.9950331 -4.033738 -0.100216046 -6.226328 -0.74729514 0.3730131 -1.1599969 0.40371194 2.5878422 -0.7622287 -1.7617159 -2.4341557 3.9308217 2.0487642 -4.5250444 1.7132066 1.2170651 -0.7018205 -3.9503355 -7.1305656 -1.1685283 -1.5339942 2.9796042 2.1191826 -4.824397 -4.852498 -0.10241938 3.2187192 2.2930264 -1.1864039 -0.29839674 5.9771004 -1.9843118 -2.7469287 -7.880883 0.89326864 -1.3330333 -3.1654584 3.5073128	(+)-delta-cadinene is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,8aR-enantiomer). It is a delta-cadinene and a cadinene. It is an enantiomer of a (-)-delta-cadinene.
56951734	2.9124508 9.606556 5.600291 -12.187411 4.6815577 -15.893288 -3.879848 8.715989 -4.1131024 6.0788364 8.194353 -15.873547 -2.7102332 -2.7401507 -1.2736543 -7.389241 -1.6395187 4.3171487 -23.73168 3.1878262 -12.275727 -12.909992 -4.1271152 -22.819862 -7.476384 13.922616 2.302333 13.012434 -8.405595 -11.555902 3.0687304 -8.596099 -0.22018808 13.228016 16.844843 9.658874 -10.619288 25.685856 -3.2356544 12.026617 -9.188238 -14.096386 -1.6355093 -2.5048559 -16.526018 -0.35730934 -4.7621336 8.661533 -1.225817 20.058964 13.566004 5.2493906 12.888483 8.484307 14.204022 -10.535847 2.8088055 2.2432184 -0.14911617 -5.575956 -1.8616258 -20.54146 4.4598503 21.53196 7.4912615 0.637125 0.44831526 -1.0362494 3.0149343 -5.740975 -0.8802811 -0.9848807 -10.510844 11.217152 -3.679965 -1.7786207 -7.4785275 13.12931 0.33757496 3.0869658 -14.8503475 -6.628555 -0.87417805 12.415311 6.0498395 -2.1246881 10.573689 6.5535593 22.213776 -10.235734 4.050964 9.450552 7.784571 -0.96005857 2.177324 -2.4810455 5.2587233 1.8460921 7.8232903 11.503829 12.063503 8.208401 -13.075308 -1.4380021 -8.679729 9.094833 1.9044384 5.1305 5.6114984 15.928007 -10.731854 10.469892 -10.128971 -3.8913302 9.020996 -6.511137 -4.765548 8.584465 13.919149 17.96209 21.686474 8.176536 -17.44537 -2.4878345 7.994048 -29.35481 16.945652 20.292427 -2.9700217 12.619231 17.766672 -8.101887 -10.504201 13.427242 19.356817 -2.702016 8.808746 3.0103261 27.353092 2.895897 -14.173647 1.7474594 3.442496 9.6698885 26.788975 -26.014145 -11.28263 23.166237 -17.98386 3.6461673 9.680019 1.4156983 -13.75686 6.9404707 -9.128751 8.129713 16.864141 20.1184 30.660366 -3.0438507 -22.585411 3.356371 -12.763182 -12.849452 14.777711 1.441125 21.749529 16.283657 -10.677969 11.995077 9.458679 19.130463 0.7332034 -0.92630696 -5.6132374 -0.8194493 27.288223 14.447514 -22.20565 -23.277151 -2.3987365 3.0402968 -11.722309 3.9228108 12.780674 5.91934 -0.54706925 -2.7106342 10.009164 14.409481 6.911044 21.832125 -4.9043407 1.0839427 -0.6531775 5.302586 1.0412297 12.193941 9.123347 2.5192697 -9.960837 -2.0436926 7.9494915 11.143755 4.6583033 -13.372772 -0.63283706 1.5340837 -0.42504102 4.48035 -4.8713174 -3.0965505 4.947085 -15.601611 -2.387937 3.7160578 -13.259347 -2.088991 15.4854965 -9.180499 -6.2825894 8.293587 -7.6470833 11.095632 -29.538774 -0.7987105 -12.101252 1.4146074 -9.300624 14.021584 -0.52172774 3.1227121 -8.673796 -6.235599 0.7196673 0.5312757 22.118624 1.8182384 -12.419399 0.18976693 -2.439652 -6.77455 5.231251 -4.934213 10.875544 6.832097 4.327872 -8.009525 -7.1558723 11.30294 10.788949 0.16609347 -4.030716 6.570554 5.306054 -1.8354882 9.664168 -17.807348 -13.902593 -5.1505632 0.12896115 -11.506049 0.09129357 -6.875799 10.062765 -2.448349 4.2639303 -8.448763 16.725004 -6.3402715 -7.887275 -5.8170214 1.4878296 3.6540532 8.68434 23.380651 -7.424034 -9.517254 14.477508 -3.4338274 -7.2907014 -3.1865933 -3.3369975 -3.5011806 19.452053 3.0686057 -0.46822143 -2.1867414 15.6405735 10.270607 15.6242895 1.7164423 18.089888 -1.661606 7.2513676 -18.316378 7.5521936 -2.003597 10.634253 10.162556	D-galactosyl-N-hexadecanoylsphinganine is a glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a hexadecanoyl group attached to the nitrogen. It has a role as a hapten.
32014	1.1965892 9.669106 -3.265958 0.052752417 1.8671691 -11.057909 -8.6980715 5.3070908 6.911136 5.539382 5.1307073 -8.756494 -5.025621 13.6524315 4.585736 -2.6782813 3.2373474 -1.3199258 -17.2568 4.277876 -6.6468124 -5.117543 -14.614729 -3.031128 -7.490924 1.7174901 -3.8850172 5.6813364 4.2138224 -5.081964 5.0184917 -0.34583175 5.21367 7.4009776 12.730093 -1.7953625 0.8125142 5.0905643 2.8576581 -8.171213 -6.358586 -0.007480249 -0.9436786 -0.30543232 -5.9950366 -1.6353061 4.953851 -0.104092635 -1.4729612 6.096175 8.284441 -5.0740347 6.0678086 6.639454 5.071377 -1.3875399 -2.7314055 -0.52713525 -5.566436 -3.1009166 2.0717418 -4.180774 1.3670762 5.531501 -4.656669 -2.5087771 2.903868 3.8241308 -0.97925735 -0.20373476 1.1147151 -1.5842192 -4.4533157 -0.23413295 -0.019925676 2.283146 -6.079243 5.440677 5.734071 1.6656516 -3.3723433 -6.077862 2.6410177 5.387292 -3.6024246 -1.5691566 6.519031 -0.32713962 4.1843495 -6.127733 -0.31852973 -4.073487 1.4243517 -4.1153417 -6.045793 -1.2238895 3.3093317 -3.5798545 0.31140164 -2.01447 4.0985346 -0.049221084 -10.755035 -0.6008295 8.080068 2.5123098 4.62002 3.142803 1.112187 3.4942877 -5.105317 1.0094566 0.70761764 -4.583233 13.94552 -5.338252 -1.8289796 1.4455703 14.35024 7.7845488 7.4053473 -0.32531655 -13.460163 -1.9867641 8.469337 -8.947758 14.429024 4.1842933 -5.6809363 6.889123 -1.6009151 3.3852868 -10.417497 6.7866464 17.1733 2.2208917 6.43691 -2.199677 9.768745 10.362035 3.849154 -4.5362434 6.4327726 8.285135 7.868113 1.0329165 -4.2136493 13.261961 -13.853802 -2.1315606 6.6678233 0.40029433 -12.572574 -0.57721597 0.008483991 -0.65122044 10.281001 5.306327 4.5626388 -4.5162663 -4.056867 -2.2304478 -9.479101 -2.0050254 3.5742455 -7.5024915 16.424053 4.5126085 -4.0667095 -2.96039 1.5791702 -2.092718 9.033538 -7.5300703 1.955316 -0.82299185 3.9623086 -0.6255158 3.0483122 5.803759 -4.630524 -0.5628102 -1.5060086 -3.506243 6.294655 -1.702001 1.0296687 -4.1305423 3.2693167 -4.719135 10.46028 -2.4936144 -3.7439528 1.7440436 -5.750941 2.8576515 -2.435041 -5.1046515 2.533596 -1.3773258 4.2833676 -2.1810567 4.144029 9.013354 5.1865463 0.66165906 1.8493862 -6.4305563 5.580691 3.6957977 0.16330072 3.7743924 -0.23419502 4.5841327 0.40701368 6.872136 4.497055 5.2147746 -0.12619662 -4.367185 1.7670883 -16.883276 -4.039214 2.904236 -3.8251002 -5.9482255 -1.0834819 -8.798081 3.1852067 -4.1602483 -1.2926555 2.2184157 2.3093657 4.732308 -0.010128215 0.6544719 4.5833435 1.6818447 -1.9570228 -1.8940268 2.7417765 -11.413718 -8.3509655 0.91239667 3.8160722 -0.91888964 5.0628376 -2.6458523 -3.7071204 -4.23579 8.647217 3.4752054 5.631541 5.443423 2.3709874 6.757521 2.0681164 -12.817659 -4.6227856 -4.1203227 -4.9714255 -1.9479315 -1.2851257 3.4216294 -4.1035957 -3.1317167 0.006970644 2.043815 4.3584 2.84509 1.6292872 1.4299421 4.3286967 3.421376 15.401891 0.9504778 6.6205125 -0.19619231 -3.592862 2.7467265 -0.5093971 -5.976012 -1.1469363 1.7095076 3.3115458 -8.260574 -6.9226093 -7.0023613 2.7923956 -3.0579107 3.119482 -1.3998888 10.416981 -5.325707 2.8187099 -8.267962 0.8511058 -0.920207 1.6561792 -0.3819304	8-Br-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP bearing an additional bromo substituent at position 8 on the adenine ring. An activator of cyclic AMP-dependent protein kinase, but resistant to degradation by cyclic AMP phosphodiesterase. It has a role as a protein kinase agonist and an antidepressant. It is a 3',5'-cyclic purine nucleotide, an organobromine compound and an adenyl ribonucleotide. It derives from a 3',5'-cyclic AMP.
118797923	5.879108 17.908237 5.832622 -12.651351 2.0618079 -21.056646 -6.0097933 8.712527 -5.65593 10.477371 15.448224 -16.2555 0.49105525 1.0268147 0.38157672 -6.928113 5.6539855 9.191387 -31.310019 6.314504 -10.75678 -11.817053 -2.8136418 -23.915451 -12.391118 14.117536 2.411172 21.39764 -10.186922 -13.351369 1.8844298 -9.693778 -2.9436061 14.578662 27.042303 11.4582405 -7.583381 28.413265 -1.609007 12.185433 -8.555841 -15.604769 -5.1526394 -7.2558637 -22.121708 2.150755 -3.2437205 9.183019 -4.0698442 20.159853 20.458038 7.8325458 16.804607 10.869358 16.938799 -13.965345 -0.94839966 2.5191562 -2.911949 -8.510101 0.37177134 -24.457033 2.6096203 28.391579 6.1159124 2.4365287 2.2594204 -0.37954462 9.320234 -11.4991865 2.6001801 -0.21622634 -15.475034 12.49015 -3.0536516 1.1579957 -12.73672 19.65696 5.0483165 5.6210494 -14.777978 -6.2769012 -0.3899768 16.763838 5.0928264 -0.9199742 10.431958 6.6146307 26.88867 -16.431852 4.7936378 8.424286 13.519597 -2.3003328 -1.9044358 -3.5883327 9.9646 0.21847416 11.397033 10.207144 15.53583 8.179341 -16.925755 -2.4093986 -13.437386 10.481233 3.0948699 2.5082498 8.844185 19.535381 -13.197734 9.585472 -16.0842 -5.21419 7.81621 -2.369797 -9.766209 11.810538 17.9454 20.100187 29.032734 5.4619803 -14.428933 -2.4071145 13.507683 -40.215076 23.778486 28.037165 -6.740604 21.544754 21.674055 -11.118531 -13.755969 14.607824 27.209093 -4.235079 12.065052 2.6356933 31.940615 10.120291 -13.888414 1.582791 2.87987 9.60966 31.161919 -32.75019 -12.278191 28.96447 -22.890593 2.9181247 10.555387 1.5367033 -21.50307 6.113163 -9.145659 9.842784 18.803263 25.109785 38.563755 -7.169648 -28.988083 7.8242984 -14.437447 -12.959239 18.12688 -0.15099235 24.471876 21.860039 -15.244405 13.051207 12.436633 22.533104 1.1709863 3.0724223 -4.505357 0.8212356 31.661358 13.29121 -21.070248 -19.081898 -3.1975174 3.971117 -13.741167 2.0024705 15.089303 5.58737 -1.2849705 -3.693946 10.594366 14.223235 7.2869563 28.50887 -0.011449337 -0.41993916 1.1145668 8.422116 7.5614185 13.027313 8.729626 4.4432535 -10.878406 -1.1068901 10.006264 10.867876 8.396545 -11.260906 0.97916853 -1.2693931 3.6235223 6.270195 -7.3969297 -0.091102995 7.783036 -18.293175 -0.50973415 0.24252568 -9.749419 -5.1184263 21.668722 -10.0697155 -9.258471 11.702935 -11.843948 13.826253 -35.9417 0.508118 -16.448 0.7224764 -8.90906 12.96608 6.383868 6.5617867 -8.133905 -9.295722 1.3898599 1.8911369 29.58004 -2.4573379 -16.428095 -5.040006 -4.871044 -4.9940085 4.8753033 -5.7947736 9.460639 7.6031995 1.2203729 -6.2495656 -7.381613 16.621147 14.81377 0.073836416 -5.4063387 5.518339 9.245073 -1.7542894 13.041531 -20.500362 -16.87061 -5.4841566 1.9797754 -12.617527 -1.2028681 -8.866695 12.696087 -0.9327104 7.781963 -9.797975 18.704609 -7.579348 -10.30007 -4.7358885 3.274748 2.886082 8.423625 32.26162 -8.063627 -12.054071 18.330198 -5.4211783 -7.9474425 -0.98459774 -8.064525 -3.0586665 20.63152 6.5646677 2.1772673 -10.483074 16.34637 12.574264 15.304393 0.40117013 20.149437 -2.433861 10.142051 -17.025982 7.2637157 -1.6675638 10.306323 10.343809	1-[(10Z,13Z,16Z)-docosatrienoyl]-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a (10Z,13Z,16Z)-docosatrienoic acid and a hexadecanoic acid.
91621	-2.567137 4.464057 -1.4019641 -5.012897 3.3751767 -7.8035135 -4.8851957 5.236161 -3.960184 3.691907 6.7470584 -4.783556 -0.08779295 2.5128202 5.528789 -5.337922 2.34181 -0.37490353 -9.738586 4.7529345 -7.714097 -5.357493 -1.663717 -7.466379 1.3167202 0.92195797 2.3279278 4.782295 -4.440994 -5.4032536 -3.12904 -2.5996957 1.7647017 5.3733735 -0.5913841 6.9292016 0.70205367 6.828192 -0.19354337 2.5751228 -4.086243 -0.6080658 2.1125586 -1.6614476 -3.8737001 0.13390909 7.5473986 -2.8832388 -3.6843414 6.241545 5.721574 3.4182677 5.5372047 4.9309688 -1.234106 0.51861084 -1.911976 -0.7246996 -3.8971238 -2.436072 2.9369414 1.124201 1.0120987 -0.46437776 -3.9472547 2.7704332 0.9444135 0.98220265 -1.958857 2.962832 1.5266055 0.252531 -2.6372826 1.3805492 -2.7115355 -2.4642668 -3.5237021 4.586914 6.976238 8.223124 0.22091947 -4.887048 -1.9385244 2.588173 0.14982921 -1.5201392 -2.0063374 0.06823094 6.6091886 -0.520718 -1.0292659 -3.8390517 -1.9877377 3.9611325 1.5424057 1.4213572 2.9348567 -1.7871345 -6.204727 3.5393782 -3.6983316 -0.277079 -6.249883 -0.36898705 1.7973964 -0.43292704 -1.1920453 -3.9640098 2.299983 3.1046126 -8.721242 -2.705304 -3.8444908 -2.054427 5.6941385 -2.9709823 3.3029497 3.6074848 -1.8523312 9.800247 4.126675 -1.8967924 -6.2753425 -3.09941 8.318168 -5.6956706 6.030752 3.0830672 -0.22614318 4.3570385 7.2607417 -1.1103381 -5.5946317 4.813638 5.504245 1.4480962 -2.084393 -7.2258744 4.2738695 4.8786793 -3.420965 -2.3144934 0.52256304 4.2324724 9.902965 -6.222218 -3.5214543 4.232289 -6.2033324 0.48991546 9.530302 -6.044182 -5.6116543 1.5939627 -2.7439854 -0.85490894 5.783499 -0.1280966 2.6833837 -5.9231462 -2.3541398 -1.3634678 -6.8891563 -2.1041896 6.779997 -3.8739614 8.381617 3.8015027 -6.162632 -3.5714972 0.37169132 -0.040998563 6.2364736 -1.2306497 2.5132344 -1.7508986 7.2477546 3.1421585 -8.29025 -3.3683267 7.342326 0.9678876 -4.1123047 1.4538329 4.0451293 3.1019561 -4.677199 3.5497503 -1.1180086 0.7164909 8.335748 1.2385561 0.41519496 -0.12331811 -4.959803 -2.9190435 5.0626445 1.3073547 -0.8502517 -2.3414311 -1.784072 -12.189575 4.555329 5.540878 -1.1900165 1.1721041 0.98616225 0.8831776 5.9416704 4.9034333 -3.0908601 7.1948204 1.5908363 1.819166 5.82842 1.5366894 -4.698373 0.99148977 -2.0732026 -1.964885 1.3835144 -3.006816 -7.7279034 -1.0900198 -5.9405336 -0.8672491 5.69825 1.2980361 3.0653958 -1.3946269 -0.34137678 8.184406 -0.9492429 -2.4923031 -1.5298285 0.93346155 0.94479126 0.47408837 -0.3876903 -0.124337554 2.438986 -3.3934948 -2.6359143 -0.30981892 -0.36874273 -1.4769537 6.1858993 -2.2747457 -5.2752295 3.0968645 3.887865 5.6616416 5.769882 -0.89537793 -7.2773447 -1.7827872 5.4724855 -4.141179 1.8150142 -6.6975293 0.79553246 -5.2461724 -2.9447558 3.2151108 -3.6190727 -1.9390112 0.4826883 4.1199183 3.842784 2.9332235 2.5374837 -1.3505318 3.0304403 9.607997 10.85831 -4.45033 1.0256659 2.6512818 2.3049295 -1.5888172 -7.656008 -5.683264 -3.7000644 5.9997034 8.339103 -3.489199 5.614879 0.521633 6.711656 -1.3384241 7.6976895 -1.4286183 6.6218953 -1.8718073 1.541437 -4.939446 2.2813697 2.3838892 4.5366554 3.843911	5-{[2-(iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid is an aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with iodoacetyl and 5-sulfonyl-1-naphthyl groups. It has a role as a fluorescent probe.
71339995	2.6548278 3.9922957 2.2878993 -10.883547 3.468955 -6.3322496 -2.173899 9.478972 -7.574235 4.667861 5.644981 -12.842946 0.45608762 -5.6940804 -3.1080706 -6.2768693 -3.5131454 8.802924 -11.916534 -1.551961 -7.690314 -4.967738 -0.28060293 -20.941698 -2.719804 13.376958 0.66827637 11.696432 -8.724897 -6.585864 1.5168412 -6.7670555 0.22974132 8.329077 8.920159 8.651618 -9.351191 22.676891 -4.02786 11.433913 -4.4676557 -14.3807 -0.42498103 -1.8750106 -15.062252 -0.46110204 -4.859593 5.433659 -1.0597242 10.186695 9.260676 5.724714 8.369519 8.506472 6.6244907 -11.7479315 2.0699396 -2.07351 2.498144 -4.4777937 -3.4279122 -16.113949 1.0490483 17.97687 9.814079 -0.08111596 -2.5275743 -1.4720352 3.9680955 -3.7359705 -0.4632599 -3.7208502 -4.9134803 9.965974 -2.955979 -0.580088 0.1666685 8.557588 1.2775869 1.1065961 -10.3918915 -3.8919535 0.626518 9.488544 3.5036044 0.024174884 4.8230066 4.9530206 17.138823 -8.686235 3.7128754 10.943284 9.22748 -2.1129293 1.7419597 -3.222786 1.4023795 -0.88432413 7.3735332 12.934572 8.047226 7.824339 -7.8614054 -0.83097327 -13.574422 8.791183 3.136641 4.074376 6.9379563 13.25931 -6.5174317 11.264461 -10.958602 -2.601525 2.3869991 -2.888813 -1.0906725 5.403824 7.958703 15.584243 16.971712 7.143909 -12.624481 -0.7648412 4.698218 -20.508219 9.057411 14.570799 2.0077713 7.691569 16.76133 -11.980308 -4.698091 5.0877547 9.503334 -3.8725815 8.351974 4.6906676 20.331182 -2.5145679 -11.6243305 2.9419963 1.6294188 7.680692 16.655497 -22.175299 -9.642559 17.049088 -12.350158 2.6377366 6.588927 -1.1210731 -8.624955 4.3509836 -9.387932 7.1622787 9.821176 15.840826 22.033669 0.47906265 -14.333598 2.909884 -9.109506 -10.984956 11.274432 2.7591658 8.883683 14.644973 -5.725013 11.365752 6.038548 11.466859 -1.8434508 0.4784545 -3.855967 -1.537001 20.17836 6.973376 -19.995995 -19.772663 1.8288093 1.1045324 -7.2191224 2.0320544 10.866852 7.6289315 -2.8495984 0.58245355 8.292504 14.131675 4.6372848 18.413885 -5.656987 -0.17782375 -2.2866256 3.2811139 0.54935384 11.238128 9.002191 2.1992857 -12.185142 -1.6635762 5.578228 6.0989513 2.5604095 -14.21263 1.4979181 0.5961067 -0.3030015 0.44884732 -6.040721 -0.7602836 8.188688 -15.218057 1.2147571 -3.267889 -12.76575 -2.0136833 13.734822 -6.3034096 -5.505417 8.62019 -8.20613 7.3999023 -27.315048 2.890454 -7.3097496 1.1332593 -10.141854 12.321939 -1.4169325 2.4303029 -9.649042 -5.559781 -0.59248585 0.7709409 16.990894 1.9352738 -6.056668 3.3427532 -1.8262475 -6.714769 4.169788 -3.5817487 5.1059914 5.6302505 4.8113303 -4.644032 -6.4074173 11.015267 9.45216 -2.6782956 -2.5526114 3.7117074 1.8302792 -4.707752 8.746252 -12.943619 -11.623634 -7.2489376 0.859983 -9.738515 -0.06475024 -6.094236 7.795308 -1.1896294 1.7259415 -11.8436775 11.112002 -4.933442 -9.829329 -5.239776 2.6675923 4.3102527 0.32455248 17.587196 -7.3912587 -7.7487535 10.109795 -7.6582565 -8.656752 -2.7364166 -4.1150284 -6.159211 12.57115 4.784233 2.145116 0.56426674 10.10036 9.153546 12.140708 2.9678597 7.8367686 1.3623695 5.219077 -10.963393 10.320779 -1.6332054 8.353454 8.711543	Omega-hydroxyhentriacontanoic acid is an omega-hydroxy fatty acid that is hentriacontanoic acid (a C31 acid) substituted by a hydroxy group at position 31.
90546	-0.91226405 1.6122698 -0.31656027 -2.6309352 -0.32062966 -5.417573 0.16949078 1.6523651 -2.0579937 1.1999537 1.7032664 -3.3935773 0.5433651 -2.5627105 -1.1339439 -2.235188 -0.08669916 -0.5818258 -3.7573571 2.671898 -3.098988 -2.2337265 -2.1730978 -3.5502574 -1.0804696 1.2782284 1.926851 1.3098667 -1.4172282 -3.0754108 -0.6977138 -1.6343379 0.7618895 3.6208951 1.5130559 1.5948571 -1.2164687 2.450102 1.0263425 4.572882 -1.8827196 0.05345133 -1.7273225 0.07037392 -4.1904616 -0.16146092 -0.80087423 1.7926354 -2.2071452 2.7068744 1.9590269 1.489834 -0.3244113 2.2930393 2.4842935 0.3186103 0.8222585 0.9875736 -0.5441965 -1.3211081 0.7066152 -0.8714587 3.1813838 1.5224985 -3.6280317 2.615322 2.156672 1.8322158 -0.0023123473 0.6369661 1.436776 3.0799537 -4.4513755 -0.6810707 -1.8519214 -0.7286111 -2.3203988 -1.2817587 -0.012673959 3.0583308 -3.0362828 -2.466745 -2.773118 3.420995 2.4448493 -2.1854703 -0.74007046 2.4811563 0.82006556 1.5041642 -0.86720246 0.92887324 -1.6580286 3.2038724 -1.2208855 0.112418555 0.34891924 -1.6233181 -1.8966963 0.5983189 2.2339444 1.3935052 -2.093758 -1.6609358 0.09129149 -2.394287 -0.38412428 0.6870876 -0.36078998 2.612802 -0.7187189 -1.6362067 -2.6137094 0.9473923 0.6778682 -1.6948001 2.1805618 2.1573596 0.88141644 2.5861688 0.8951532 -0.5811745 -2.0528018 -0.29728603 0.525188 -2.4599771 4.63222 3.8329792 0.09361914 0.9052207 4.039659 0.37480474 -3.1215765 3.69619 2.9142075 -1.1284502 -1.4490855 -0.62251884 6.1773295 0.22356072 -0.8309078 -1.5854704 1.7720026 2.8331332 4.6001573 -3.9590979 -1.7993662 3.094393 -3.0805194 0.6082259 0.52811366 0.32960826 -1.9152528 0.8592327 0.18271014 -0.034574747 4.1055374 1.1867402 2.943957 -1.104134 -3.9689717 -0.8014588 -1.3113992 -2.3592563 1.0285317 -3.3631418 5.1129313 1.9371178 -2.074135 -0.698995 -1.3017873 1.4283631 1.706573 0.054492712 -0.02879389 -1.4757079 5.658662 4.3281174 -3.5026348 -4.8549714 2.8099163 -2.209396 -1.764703 1.7827963 3.0172896 1.2110196 -1.7155899 -0.325196 2.2128808 1.8414044 5.0784473 2.9041505 1.0370373 -1.921548 -2.7012384 1.457859 2.6468997 1.6213162 1.5813338 -0.67246723 -3.2043507 -1.7242765 1.5604104 2.9695437 -1.189817 -1.7679405 2.35231 1.8274308 1.5292193 2.4512572 0.8162702 0.6616323 0.004212737 -0.43795556 3.275311 1.63576 -3.5822706 -0.59897107 2.4145517 0.20276777 0.3712253 1.5371354 -2.560276 2.0321958 -4.897755 -0.03680657 -2.551009 0.92259824 -3.1389632 2.6445737 -0.6921543 0.78331596 -4.4624434 -0.5809958 1.1995596 1.6128327 2.46794 -0.35137713 -1.1632241 0.2170804 2.5561645 0.6081991 -1.0680916 -0.48099896 0.35363126 -2.7172236 -0.35920253 -0.942191 -2.156931 1.2500821 4.0069785 1.812553 -0.5830675 3.2430944 -1.4662169 1.4757679 2.6812346 -3.3884451 1.5532007 -0.2162055 -0.12799188 -3.2815092 -0.02194032 -0.9539014 0.7717782 0.26510102 2.952984 2.702517 2.969371 -2.1352355 -2.0401642 0.8219437 2.8936658 1.7450762 2.2118003 -0.60542 -0.6061789 -0.09612188 -2.0830126 -0.49543166 -1.7201781 -0.39974183 -0.4629444 -0.35926357 2.9481091 -1.3268286 0.44667223 0.32240134 1.1612182 -1.7220612 5.511039 -2.9224439 1.9311074 -1.796993 -1.6423484 -3.190837 -0.17770097 0.036436543 3.5640292 2.1354876	N-carbamoyl-L-cysteine is a cysteine derivative that is the N-carbamoyl derivative of L-cysteine. It has a role as an antifungal agent and a cosmetic. It is a conjugate acid of a N-carbamoyl-L-cysteinate(1-).
3858	-1.4902188 3.637501 -0.96011025 -3.2808485 -0.7271213 -6.0681825 -1.8938321 2.3000014 -3.8297696 1.8936112 2.1271167 -4.22246 0.5744273 1.6292022 1.0864923 -1.8964715 1.3171954 0.18668987 -5.7566056 3.460765 -3.970617 -2.40967 -0.61731553 -5.0588727 -0.4117078 -0.14230502 0.5845387 4.028347 -1.8247608 -3.838654 -2.0607924 -2.1788993 1.0483296 2.1839597 0.0071846507 3.652453 0.9560878 3.1041605 0.40373212 3.828069 -3.3138392 1.5814738 1.4691241 -1.6569661 -4.7433248 -1.2680262 2.585096 -0.12068358 -1.8733394 3.179023 4.184534 2.1081367 0.91263646 2.8363643 0.24672616 -0.5577592 -0.48424557 -1.3890762 -1.7478503 -0.77992666 -0.22745672 -2.232365 1.4371182 3.1254692 -2.285375 3.1814196 0.8446175 -0.21525568 0.89881295 1.3823856 0.72276986 3.782152 -2.85786 0.7194322 -1.5355079 -1.2615669 -2.1304789 2.4729462 0.89292955 3.9081342 -1.3363504 -2.4698877 0.34299415 1.9088683 0.3699104 -2.7161834 0.5088749 0.27682945 3.9976716 0.08393276 -0.17480764 -2.317194 -0.23156752 1.9929647 -0.11878449 1.1048555 -0.72772336 -0.59891194 -4.955888 -0.90537745 0.16258748 -0.6709899 -3.4340353 -3.814556 0.18501209 -0.031182095 -1.4882314 -1.1480522 0.39674154 1.2713034 -1.0986053 -3.411713 -4.316017 -1.0750868 1.2670778 -2.1596377 3.0924351 2.8507752 0.71818376 3.4018285 0.19547315 0.3308319 -3.6140122 -1.0205948 3.3536215 -3.5168424 3.2731216 5.6637754 -0.2960124 -0.81846756 4.907706 0.95381796 -4.819035 2.0445576 3.9827025 0.8149897 -2.2303326 -2.3231735 5.352624 0.44742262 -1.9808036 0.23653567 -0.011004033 4.052811 7.868402 -6.6165915 -0.86759114 1.3881526 -3.1026592 2.0356944 4.241454 -3.9618902 -7.5614448 1.417905 -0.3313085 0.8770251 4.195247 1.858304 3.1138947 -3.2565658 -4.1350665 0.3991912 -1.3543233 -3.422434 1.3783902 -3.2154703 8.439755 2.4575908 -2.2026641 -0.70263374 -0.7276924 1.0482702 4.0799217 0.75381976 0.8013897 -2.1891277 6.6857376 1.934726 -5.6377587 -4.111241 5.5876317 -1.7914237 -4.916102 0.8845983 4.078024 2.2902946 -5.121235 1.7132109 0.5982178 1.6822536 6.1572294 1.8016735 0.895361 -3.3440838 -3.0959182 -0.3092566 3.1754985 1.8607677 0.58630663 -1.527431 -3.0663075 -3.933936 0.8664613 2.758287 -0.3035496 -0.9488618 2.1573634 -0.5161961 4.4016423 2.8761635 0.7588004 3.5238807 1.022074 0.012119763 4.096209 -0.25695598 -4.7685595 0.017672524 2.963709 -1.7580149 -0.013352945 -0.89869905 -4.237878 1.3238872 -6.6486363 1.1788539 1.3413237 1.8404167 -2.2128716 0.6039933 1.4577534 4.617649 -0.988913 -1.5833335 -0.35651955 0.3403582 0.22136487 -0.19953653 -1.2180464 -0.7094531 -0.2191146 -1.2782775 -1.4760506 -0.022051366 0.54516405 -3.450829 0.20017508 -1.0460576 -4.4710865 0.72689587 3.1645617 3.926548 -0.24021232 0.34476256 -2.7583866 -0.3108434 4.2520566 -2.6930308 0.17260975 -2.4215224 -0.4726553 -3.6377237 -1.8592013 0.33649278 -2.7893777 -0.051587038 0.8237055 -0.39654943 1.6293358 -0.0075197816 -0.32189986 -0.19847204 2.0071063 5.135484 6.0414906 -1.2000728 -0.3787069 1.1496139 -1.7022493 -1.4660876 -5.1459312 -2.5326424 -1.2353259 3.0128083 3.275795 -1.2042916 3.0519679 -0.27581745 3.3306122 -0.716821 4.8214097 -0.71773577 3.6306148 -2.9602299 -0.30591616 -3.7919888 0.6685385 -0.291695 2.5601957 3.515354	2-benzylsuccinic acid is a dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has a role as a bacterial xenobiotic metabolite. It derives from a succinic acid. It is a conjugate acid of a 2-benzylsuccinate(2-) and a (R)-2-benzylsuccinate.
14355116	-0.082542896 2.573866 -1.5417925 -4.4188037 -3.3219256 -4.015624 -4.348124 2.5806382 -3.0027943 4.1720095 8.053146 -6.458774 4.971635 9.175042 4.5610447 -2.9597683 6.246743 1.5864681 -11.625329 -0.111114636 -1.3061785 -5.252667 -0.71261036 -8.504371 -2.6273823 -1.0072488 3.0372975 11.9788685 -4.5067387 -1.572297 -1.0511261 -1.8194399 2.1019542 2.4764729 6.6926827 6.0067654 1.1714628 3.9000897 0.2297282 -0.057262376 2.0887525 -4.2882023 -0.859019 -6.1465063 -2.7103746 0.8200187 4.000114 -2.5576153 1.2153603 4.936539 5.9382114 -0.28395876 5.2195063 5.8834376 0.85260767 -0.14409515 -6.011535 -3.2731895 -1.7950554 -3.3415246 -0.42134544 -4.163259 -1.1903691 7.12425 -0.59190136 1.153402 2.2731633 1.267237 3.2612765 -0.5670948 4.772506 0.03727734 -4.720339 0.86253905 -1.753205 -1.3340867 -6.523258 7.939914 7.0563526 3.655411 -3.0097582 -2.4958966 -0.2559263 3.059245 1.0891864 -1.3534995 -1.0703921 -2.6244202 8.493485 -3.3457274 -1.2181147 0.51486933 5.500494 -0.992053 -0.3835547 0.8777249 2.2045355 0.67904484 -1.4463351 0.4482644 4.057628 -4.8594217 -8.1687565 -3.26821 -1.0212861 3.2589586 0.23709124 -1.4842558 4.206232 -0.61862147 -3.5289931 0.2693423 -7.4357376 -3.0824387 0.9887935 -3.8986297 -1.6022646 1.7648242 3.7294974 9.629615 6.6290655 0.9615219 1.2230848 -0.45711142 4.9570932 -11.535846 6.5549707 5.631532 -3.2520444 4.141342 5.6915097 -2.1146564 -7.8897834 1.4695357 8.851005 0.59038764 -0.07008448 -0.012312073 10.559918 7.179873 -4.881027 -0.8054711 -1.806774 5.5691285 6.8698297 -13.470198 -2.3567271 2.7770233 -8.617641 0.15282886 1.5801762 -1.7875345 -13.84921 3.6074307 -0.6340681 1.0420841 4.183093 6.079553 6.8153605 -5.3717494 -8.035432 5.1756163 -0.17734444 -6.1800523 6.629562 -0.93802226 4.314119 7.4056764 -2.4872196 -0.25902393 0.06671134 7.421647 2.7018118 0.41177884 -2.4822054 -0.7079313 7.6079254 3.8797827 -4.157743 -2.1167026 3.2814393 -1.2418594 -7.969609 -4.0151343 5.672107 -1.6200615 -5.606537 0.81497693 1.7518919 3.1610792 3.374856 7.2822237 1.8007252 -0.8793709 -1.0135772 2.689171 4.078739 -1.7378347 1.9609833 1.822504 0.35959795 -3.4074914 2.8940141 2.1247747 -1.1643896 -1.8429091 0.94964606 -3.7165656 4.738008 -0.13020252 -3.4013753 4.6130514 2.995663 -5.8220444 2.645156 -2.441045 1.6702021 -0.5281435 3.3699658 -2.8284044 -0.4491688 2.3604047 -5.2124577 3.3725758 -9.096783 2.2716815 0.66804016 -2.3724754 -0.67620397 -0.5835825 2.3738313 3.546091 0.65251935 -3.6720848 0.8080671 -0.7402453 0.90861046 -3.0101416 -1.8877869 -3.6576657 -1.1421778 -2.5129955 -0.60927343 -2.701108 1.2075713 2.6891918 0.35087952 0.9247027 -2.3647885 5.8932858 2.3263543 3.2050617 1.2542711 1.5019219 -0.7181983 -4.509117 4.7558565 -6.3751717 -1.0874397 -4.051001 0.37489265 -7.261339 -5.088467 -0.3249518 -4.529967 3.661832 3.7905037 1.6440611 3.7377787 2.225235 -0.736493 -3.1422205 1.4559176 7.1480756 1.8486266 2.4784384 2.08635 4.9239235 3.7287142 -2.4343212 -10.882925 1.8541157 -7.230416 2.2936845 5.943526 -1.6662005 1.6833205 -0.060637653 7.45741 4.5224576 3.7302828 2.8621726 4.8714404 0.4439572 1.1345224 -2.4045463 2.2552483 0.3922879 1.7531842 2.1154344	Isotetrahydroauroglaucin is a member of the class of benzaldehydes that is benzaldehyde substituted by hydroxy groups at positions 3 and 6, a prenyl group at position 5 and a a hept-5-en-1-yl at position 2. Isolated from Chaetomium globosum and other fungal species, it exhibits radical scavenging activities. It has a role as a radical scavenger, a fungal metabolite and a Chaetomium metabolite. It is a member of benzaldehydes and a member of hydroquinones.
6917864	2.2706206 3.8174255 -0.34514263 -2.4189403 -3.8131187 -6.9419613 -4.3804574 -0.60469264 4.058123 5.478055 2.8159924 -2.380433 -3.4570343 6.04387 1.6827319 -2.6823258 9.946173 -1.4592416 -13.023715 5.452809 -3.7998009 -11.1367655 -9.045608 -0.33499688 -7.7194514 1.9626945 0.19586365 11.115004 -1.139907 -7.7014914 1.7092004 -1.1905773 -0.18477224 6.8152466 11.475017 -1.0246732 -1.2436604 8.819041 -3.065654 0.19869964 -6.202139 4.8278484 7.5403647 -2.3533638 -2.9460235 -4.5469723 0.25881726 0.23429576 -1.6438642 8.195443 6.1717625 -3.657222 6.4492583 -0.10656673 4.630538 6.31782 -2.9938436 5.8052154 -1.8354771 0.5596993 5.039733 -6.932002 -1.1029701 11.479665 -4.2558236 -1.0677714 4.1804185 3.5478263 5.073272 -3.8063378 -3.7623484 3.199102 -7.503287 1.4307945 3.173015 -4.6901855 -6.069099 8.945005 1.3969636 5.496244 -6.6366587 -2.1660933 -0.33358994 6.866493 3.0944247 -6.665724 3.9758658 -2.1734722 9.071916 -4.663873 1.9762281 1.021675 -1.5968848 2.466444 -3.731187 2.1087737 1.4984105 1.1888481 -0.45418146 -3.0493908 3.7956395 -6.924173 -8.302195 -0.7337731 4.6635494 6.226593 -3.868826 -7.531121 -3.7060878 6.445697 -5.5599947 3.2777061 2.5234196 -1.0955871 8.519508 -4.972752 -0.8259139 1.0612406 5.98474 6.8928766 2.2331061 3.176799 -4.393998 -2.1164525 7.0396857 -14.32861 11.7945595 4.96828 -5.243431 8.350276 2.357998 1.864581 -9.8116865 7.857848 13.023902 1.7200686 4.259663 2.386493 10.515568 8.451781 -3.800812 -0.62753856 0.2775244 4.464894 5.0970454 -7.025395 -5.7157598 8.504759 -7.9764185 -0.76788914 -1.3011816 0.2325788 -7.4623013 2.8832166 2.206022 -0.8552649 8.265926 6.742492 10.075718 -4.964068 -11.134546 1.7413616 -5.1171246 -4.271798 -4.2880554 -1.913999 14.119386 6.152407 -8.114522 -0.7860019 2.597793 6.6126833 1.7597208 1.4125166 -5.2365274 -1.9042532 5.014273 8.352498 -3.0234869 -0.2650701 -3.9169235 1.9723821 -9.229152 0.8888633 4.6169515 0.8133995 -3.9566197 0.3363553 3.7134964 2.823003 7.0260005 6.092473 2.6069496 -1.5627136 3.6003768 0.053271934 7.3410616 1.5588201 3.552464 3.362384 -0.88063765 0.9424275 3.6734881 11.124405 3.616936 1.2495941 3.2435737 0.39070985 1.1775813 5.4410963 0.530206 -2.6192086 -3.736401 -9.186943 1.9863597 2.9616306 0.16385573 -3.0578554 0.9775349 1.1608334 1.8881174 -3.079416 -3.9655573 3.3640215 -3.2249506 -4.6084642 -5.2838206 2.969921 0.038756378 6.2090783 0.5719918 -0.38580248 3.0397255 -1.4164095 0.7282084 2.7712133 6.1478853 1.8544481 -6.9843726 -7.828899 -2.455296 -0.9356261 -5.3493786 1.181007 -0.6205368 -3.4234765 0.4508493 1.1974503 -4.134402 -6.039029 5.772859 1.2518859 -4.2278566 4.049997 1.7126759 6.451641 5.457207 -5.290181 -1.7455841 0.22166365 -5.3425474 -1.1240637 -1.4883432 -1.1943059 -2.72526 -3.7048495 0.09895129 -2.3297803 6.3964634 -1.6565015 -2.091718 -2.9928946 -0.15849441 4.250818 8.6375675 1.9662167 -3.2411003 -1.4463854 -2.9648244 -1.8902426 -9.283866 -1.7382474 1.8843298 4.0594306 1.8301706 -6.070535 -9.581563 -3.061278 11.073776 3.7348545 5.0970845 -3.6552968 14.097909 -0.49599978 -1.9546977 -11.71768 1.5859256 -4.3770275 3.0708258 5.983946	Artesunate is an artemisinin derivative that is the hemisuccinate ester of the lactol resulting from the reduction of the lactone carbonyl group of artemisinin. It is used, generally as the sodium salt, for the treatment of malaria. It has a role as an antimalarial. It is an artemisinin derivative, a sesquiterpenoid, a dicarboxylic acid monoester, a cyclic acetal, a semisynthetic derivative and a hemisuccinate.
72193767	11.405322 24.205145 8.227784 -12.154684 5.3395133 -26.405163 -9.250461 16.653307 -1.9851372 18.634993 26.84318 -16.83186 3.1228418 8.1208725 7.2163973 -13.3030205 8.82508 4.634383 -37.840378 12.595316 -20.725355 -17.946373 -16.920345 -23.353418 -20.564358 11.513922 5.90602 25.975828 -12.167323 -19.113506 -1.0456871 -6.0285587 -0.6698749 18.055227 29.328922 13.482569 3.8526905 24.995111 -0.41686302 8.784427 -10.730893 -8.628578 -5.5359015 -9.378637 -22.141773 4.2375135 7.6822395 0.5006258 -6.2375593 9.15342 28.146694 2.9783256 18.764622 14.160816 19.434088 -10.814632 1.229923 -1.211628 -8.216034 -15.037103 5.8688245 -17.690266 7.291959 21.905703 0.6145198 0.6576958 8.534654 0.85629636 9.295394 -6.659174 3.8217313 4.7332954 -22.456114 8.513233 -3.2584794 5.4842935 -20.674671 13.688113 9.986194 7.437755 -11.767554 -9.394453 0.8324223 15.632198 3.6827934 -2.8069787 10.531816 7.6385946 23.462265 -15.244406 -2.0497146 2.1439373 13.072925 0.14497727 -9.786572 -1.2447692 14.245685 -1.2327571 7.548263 7.3861346 12.804345 9.988491 -14.10433 -1.7214575 -8.668323 2.0267498 1.3799057 -2.0474746 11.899474 26.31633 -21.734299 -2.9698865 -20.489487 -6.7754807 14.504446 1.8148334 -9.60212 5.959274 19.39026 19.961992 30.345076 -2.9069269 -20.055153 0.18401678 18.713428 -38.08172 34.125732 25.72045 -5.9258595 28.39882 19.925308 -7.3361807 -20.04855 19.783834 29.56977 -1.9116313 11.194194 -0.7734425 33.614914 18.451029 -2.568104 -5.509067 6.4335775 18.99676 31.884346 -33.659336 -7.4172516 33.36298 -27.774977 0.8624371 12.903779 0.025036901 -28.733412 3.187656 -7.076304 5.7378893 15.973038 25.834291 32.496967 -12.938365 -20.937016 7.6970344 -20.476357 -14.592756 17.148073 -10.523183 26.517418 19.94692 -20.67593 3.5659566 7.450441 17.909054 9.444463 -4.142988 0.86431354 -5.104499 31.151527 10.880358 -4.514162 -9.904498 1.6956735 1.7008629 -9.827762 -3.5179055 16.597555 2.395292 -5.6865664 -4.455923 6.443918 4.792908 14.402559 20.98431 2.5401707 -4.153035 -4.693271 9.119202 7.533864 -1.018681 2.0530868 1.0380979 -9.163497 -8.919543 12.630402 16.432138 4.8783956 -0.6902197 3.4333313 -6.775819 15.209645 10.346218 -2.0512185 5.0513964 6.1514874 -4.3728037 2.113459 6.729356 -2.984118 1.7432076 17.291893 -3.5949337 -5.4123406 0.16264975 -13.798418 9.800361 -28.44021 -5.8071747 -9.81341 -2.6643133 -2.1153767 2.446996 1.7859396 14.426317 -5.8881783 -10.477543 3.4041483 1.2410885 25.525501 -7.8940563 -7.6616726 -9.002168 5.062931 -1.6490225 0.46085966 -9.118119 12.047673 4.071738 1.7572745 -5.6838303 -6.519736 9.938446 19.687937 7.9336843 5.464367 1.6628679 0.72293496 3.533319 12.540624 -21.768238 -11.237277 -8.818209 2.4460456 -11.209241 -6.2940044 -6.547719 8.9021635 -2.0771425 10.954626 0.74631083 16.245354 -7.9744925 -4.1437798 3.6599154 13.65804 1.2231585 18.885555 15.135849 -0.92404294 -11.214135 7.382086 -0.49893475 -3.0630455 -1.9084935 -12.688007 1.6381164 18.603273 -1.3719426 0.9102481 -11.66315 12.5313635 2.3694558 19.510887 2.5352747 17.224762 -6.6792517 7.830857 -16.292133 -0.6457249 10.295383 5.796511 8.617633	(2E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA.
10465927	-0.36622676 2.8307374 0.088465616 -5.4697247 -0.6909158 -5.7455215 0.22043183 2.2975733 -1.9558488 -0.43924558 2.4482362 -3.918496 0.7072629 -2.5736644 -1.7864739 -2.253338 -0.56443936 -1.0374919 -5.083955 3.4201484 -4.797535 -4.278588 -1.7744815 -4.549066 -2.0637197 0.74264205 2.9922643 2.4422956 -2.1170378 -4.688838 1.108242 -2.9103177 0.4293446 5.734788 2.8652637 3.9436016 -0.42906594 3.1267638 0.0659448 5.5850873 -1.4386406 0.16807221 -1.4952617 -0.9473897 -6.2410536 -0.6770562 0.63200474 1.5780056 -1.3209958 4.4511814 3.2993016 1.6695782 0.096218884 2.7271085 3.2618852 -0.099593036 3.551927 1.3067894 -0.3460375 -2.3395543 -0.59274846 -2.178461 5.646251 3.5876403 -4.819761 3.142545 3.9241633 2.8496249 0.26369512 0.9139812 0.14943734 4.433322 -5.7592697 -0.8299178 -3.1827924 -0.8115313 -4.016311 -0.29431254 0.76427394 5.6554184 -5.69892 -2.8477743 -2.7208197 4.4696345 3.335417 -3.480618 -1.4921818 3.3242683 4.311397 0.28714967 -1.6578943 0.34635806 -1.8207693 4.9770255 -0.7523115 1.8433596 0.94156456 -0.25665396 -2.702958 1.4514052 1.7376299 0.8584598 -2.2185817 -1.8719804 -0.296988 -2.9693274 -3.0381105 -1.009791 -1.5627809 3.7811635 -3.828102 -3.742371 -4.0424957 1.288053 0.90119666 -1.6678401 1.6928519 4.0724797 0.38751915 3.6945958 1.5000278 -0.34698668 -2.4398756 -0.75167847 2.3351126 -4.3908954 7.4189305 5.965259 -0.6887693 1.9919151 6.1742253 0.7620669 -4.6708655 5.324613 3.8434544 -1.0402923 -2.2641108 0.051947214 8.608745 0.3296054 -0.44908872 -2.0666213 0.4209223 3.2351873 5.356192 -7.180887 -2.1301682 4.104782 -4.0111694 -0.3312093 1.2926933 -0.686464 -2.4995933 2.2414973 -0.64239866 -0.34637114 4.5895066 1.8539065 4.233513 -2.8802254 -5.95004 -0.54590034 -2.5979822 -4.010069 0.39615425 -4.485695 7.5509963 2.9548633 -3.6592216 -0.26351175 -1.4650413 3.5073717 1.9873182 1.1999925 -0.7304091 -3.0061324 7.1319284 6.5635834 -7.096372 -7.720061 3.9595735 -1.4790097 -2.9175513 3.0801597 4.160435 2.523861 -1.7574874 1.2107201 1.7057508 3.691828 5.492964 3.9260206 1.852224 -3.469907 -1.2279729 -0.6095964 2.3303807 2.3630683 1.3284943 -1.2500321 -3.540836 -2.0667462 1.6773001 4.3174005 -1.7746792 -0.9265055 3.821678 2.7265348 2.2604587 2.6465836 1.0606687 -1.0848789 -0.29740307 -0.6793896 1.5244092 3.0566902 -4.806776 -0.8467115 2.3011374 1.2295667 0.27057034 2.390897 -3.4186375 2.4860435 -5.4513817 0.22015929 -2.3790681 2.8069901 -4.3893485 2.9426265 0.80316436 2.1230118 -6.288102 -2.1069748 2.3049908 2.340446 3.0723593 0.26514152 -1.5850096 0.8843685 1.8956977 1.9570104 -0.059663735 -0.119401716 1.8505416 -2.7915275 -0.7708265 -0.77045316 -3.0075333 0.7908027 5.3164625 1.9514172 -0.55391157 1.791405 -2.0803478 -0.5226463 4.293147 -1.6062489 2.4952025 0.025470942 0.8292784 -3.5428786 -1.3852894 0.33600533 1.4504778 0.49953404 2.5292914 2.784575 3.7689002 -2.6878107 -0.94251716 0.09457886 2.1901066 2.6898427 4.37626 -1.3602897 -0.78550285 0.41105872 -2.3017814 -0.14627573 -3.5016773 0.79214114 0.70167184 2.386548 4.1660013 -0.40519938 0.55423063 1.2979636 2.031838 -1.9704068 7.4926763 -2.7519388 4.3025827 -3.3628933 -2.3377962 -5.730512 -0.9210052 -0.20327298 2.7929425 2.0704513	Gly-Ala-Ala is a tripeptide composed of glycine, L-alanine and L-alanine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.
237	-1.4544145 4.8542466 -2.1568255 -5.1606035 3.4576921 -4.923884 -8.720335 2.8165157 -7.368742 3.3965714 9.819043 -10.368191 1.7215757 8.5854435 4.0377026 -3.6144311 1.8972305 0.27539563 -13.47503 6.0791454 -7.4535227 -4.7365413 -0.30099747 -10.295932 -1.5470296 3.1994596 -1.6053314 8.649579 -2.194372 -7.1308193 1.0481814 -2.5269992 1.3948091 8.277448 2.7731233 6.671755 -0.9018363 7.33594 1.6623328 0.017919729 -1.8172446 -0.73127484 -2.804072 -7.564365 -0.41501078 -2.4195452 7.7598844 -5.6610713 0.92715454 6.7272854 7.247494 -1.0463843 5.6929 6.258056 0.85760987 -1.5797663 -0.81890476 -4.2561455 -6.292193 -1.9764283 -3.081091 -2.050955 0.9367688 7.292168 0.70324653 0.6300299 0.8439985 0.18087769 -2.1854818 3.652909 -0.08793679 0.19750208 -4.2072473 1.7686204 -4.225748 -0.0057971925 -2.442402 7.9882326 9.352161 8.049346 0.07187627 -3.1645591 -0.15433891 1.9081444 0.011571094 -0.70230085 1.806958 0.7336185 12.321711 -2.0614414 -2.5236201 -3.6452112 -0.20867972 0.4125648 2.4241984 3.9391937 -0.35317224 0.97261786 -1.3534561 4.062476 -1.0479509 -4.727872 -6.387799 -1.510376 0.048251033 2.3840837 2.2882001 -4.458668 0.2553878 6.4155626 -6.2736487 -4.3352604 -9.964863 -3.771601 6.9939957 -3.8775697 2.9095466 5.895018 1.0786864 8.127341 7.1385293 -2.458778 -6.5698776 -0.94104695 10.248755 -10.477823 10.143871 7.468199 -0.99486303 4.199567 10.223257 -2.6097474 -11.876688 6.0486817 9.661992 4.4185987 -1.9196274 -3.588732 6.624777 4.715777 -6.339385 -0.8155159 -2.6911566 2.8348854 8.133019 -10.507389 -2.4719098 3.4476247 -8.475274 2.3650336 7.540532 -3.3919559 -13.970424 4.137796 -2.210071 -1.8613985 6.553154 1.8226613 4.0867596 -8.063302 -3.3701305 -1.3373117 -8.3808775 -4.88329 9.700795 -3.412652 10.589454 8.612191 -4.8914227 -0.132799 1.5474472 1.655899 6.6006427 -0.38600805 2.9534702 -5.981217 7.992438 2.1555412 -10.547166 -3.807622 7.3283477 1.4064397 -5.293647 -1.1318495 7.199537 -0.15492877 -8.170031 7.031878 -1.7588 2.05477 8.682943 0.2812602 -3.2394207 -1.2654536 -3.0610898 -3.5757794 1.5384324 -0.8336084 -0.07210754 -1.2981853 3.8142078 -8.872119 2.1224139 2.3392358 -0.33311018 -0.013551809 -0.66775614 0.060757473 4.9865737 2.922275 -5.5932636 9.525834 6.2049317 1.5534458 6.524335 3.4822474 -4.458031 4.1665344 -0.9899372 -3.0867832 2.2380326 -10.684287 -7.629877 -1.9519832 -11.062111 0.9701088 7.723224 -5.203242 2.230453 -3.5246618 2.2333333 9.760707 0.38006532 -6.5901923 0.24850368 2.8472595 0.7606434 0.15120569 1.8741813 1.768514 1.5295026 -3.8729026 0.47140622 0.28443205 -1.1084453 -1.8877939 6.3009424 -0.40582055 -5.9175324 3.7547712 2.9462492 3.2227697 8.186773 0.07298047 -5.4591208 -2.9483197 4.6245165 -3.909991 1.153243 -8.015963 0.96152043 -2.4529963 -7.4698715 4.8825955 -3.546971 2.8348494 -1.4853022 -0.12466231 4.0120225 5.240415 2.4738595 -4.8023834 3.0276847 7.277962 14.356242 -5.3356895 3.2464254 5.6137466 3.6291878 -2.3458433 -9.039613 -8.450426 -5.0775433 8.118544 6.364006 0.8130997 6.663046 -2.3356054 3.8266091 -1.8352542 2.508958 3.94955 8.210466 -5.938883 3.5048347 -7.329417 1.6207664 4.3394904 0.51890707 4.5722256	Quinacrine is a member of the class of acridines that is acridine substituted by a chloro group at position 6, a methoxy group at position 2 and a [5-(diethylamino)pentan-2-yl]nitrilo group at position 9. It has a role as an antimalarial and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of acridines, an organochlorine compound, an aromatic ether and a tertiary amino compound. It derives from a hydride of an acridine.
246983	5.6823025 4.8623033 -2.7899146 -4.979172 -7.499115 -3.1287124 -4.616369 -0.9846247 0.97531813 9.856507 10.468187 -10.399379 -1.3519326 14.369123 4.1399117 -1.2277901 12.719626 -3.9505367 -9.9631 2.4318593 -5.338003 -11.176927 -8.108513 -1.584758 -9.63327 2.638549 0.1505109 20.301653 -0.945234 -8.079301 2.1365309 2.9851406 -2.5857806 6.1701875 13.452777 1.2615433 -2.0146956 4.345063 -5.9843173 -0.422238 -4.057234 1.7735584 13.352515 -6.972005 -4.7820196 -2.3780541 2.3056402 -0.8838529 -1.2159605 5.732425 6.6660123 -5.776799 5.4523945 2.274915 2.6779304 8.897861 0.78235924 6.920827 -0.9806161 -3.1106563 7.691212 -9.755247 -2.5109205 13.968756 -4.59438 -1.6077032 4.491674 3.4404366 2.9058213 -4.104267 -4.9851966 1.6892642 -10.5373955 -2.1105542 4.9803233 -4.4907546 -0.45108485 12.188185 5.90163 3.128978 -3.9306223 -0.86164904 -2.6983829 9.640062 4.6106057 -6.433576 4.049807 -6.6892095 15.122597 -4.8133364 4.4465084 -3.2734723 -2.3178155 1.0213695 -0.9036315 7.216906 0.018357009 4.622535 -5.3625154 -2.6338415 2.6932445 -12.324649 -7.8146634 1.231573 3.6806715 7.0489116 -8.553844 -8.320087 -3.6980953 9.884195 -10.081093 5.280761 0.003256783 -2.621906 5.5827103 -6.6520605 -1.8045833 -1.3528936 6.9960814 12.852539 4.9737515 5.369885 -0.63926065 -0.789876 8.98359 -14.814046 11.586992 5.7189093 -5.0762386 10.641259 4.6305604 0.8126692 -12.7904415 2.302838 10.235483 3.6850364 3.3274605 5.929413 15.0101 9.317751 -10.523406 0.15514302 0.36054724 7.1491294 0.9198433 -12.352003 -8.560297 4.651171 -6.912757 -0.9520049 -8.541541 -5.4170947 -11.398603 6.170932 6.802993 -3.975236 4.3881354 7.027205 10.644424 -5.587709 -5.604715 3.4840958 -6.5196652 -7.7377286 -13.515829 0.3840025 7.774208 3.4913466 -5.999421 -2.8307095 1.4711984 9.0782175 -0.87001 3.3771503 -5.177969 -5.605115 0.061540365 10.855121 -4.9199142 -0.33115292 -3.3825295 6.29663 -8.913776 -0.6893698 7.6999326 2.2535648 -6.662538 3.397855 2.893872 3.7331903 7.872443 8.685498 6.9838204 -9.321989 5.4045305 1.0044034 10.126583 -0.6733683 2.9729447 4.5407124 4.0620937 3.1844988 7.3152514 9.754965 3.4490693 4.5011177 7.072661 -3.131116 2.861979 5.4526377 -1.3127775 -0.5611055 -7.3103747 -8.930817 3.7085826 1.5452203 2.422872 -2.7335043 2.190805 3.0005257 6.149618 -4.2921724 -6.956066 0.61295044 -1.8900856 -7.4097486 -3.1099818 2.4197161 0.073811054 7.5228033 0.20402853 1.0336847 3.350175 -5.832865 4.4226017 2.9118426 4.6442027 -1.643899 -2.8085032 -12.752189 -7.0798016 1.7977365 -5.429708 2.4009771 -8.321913 0.36307007 -0.795449 6.5812435 -4.8283167 -4.029104 1.9429667 2.189597 -1.9105046 2.1907692 -0.4959923 8.270572 6.40711 -2.9153917 2.0093024 0.7595806 -9.146382 0.7603262 -7.2522273 2.4473 -4.854688 -2.300376 3.3300085 0.32550386 6.109566 -3.2029665 -0.7683331 -3.841066 -4.022331 12.19774 7.655622 -0.9181294 -2.113672 2.9707263 -1.4872987 -8.111676 -15.205641 -0.17116821 -1.579188 0.4434421 1.7224113 -6.8345714 -13.083035 -0.3235346 12.88785 6.285429 6.788991 -0.16189218 14.660883 2.5290742 -6.4233556 -15.746478 1.5037462 -1.7321258 1.4123832 6.550487	Lanosterol is a tetracyclic triterpenoid that is lanosta-8,24-diene substituted by a beta-hydroxy group at the 3beta position. It is the compound from which all steroids are derived. It has a role as a bacterial metabolite, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 14alpha-methyl steroid. It derives from a hydride of a lanostane.
69602	-2.5775478 1.5917172 0.05210252 -2.3102443 2.0278003 -3.1456475 -2.8461847 2.2692754 -0.60041755 1.336925 1.1796337 -2.1133497 2.4848516 1.2346556 1.7748963 -1.407202 -0.45642027 0.7153741 -4.6264286 1.9727405 -3.264186 -2.0138144 -2.088432 -3.9709198 -1.328351 1.4443913 1.0998071 2.7617342 -2.2878926 -2.869707 -0.15983911 -1.0552315 1.2392893 1.5976045 0.74106604 2.127643 1.5559465 2.6925516 1.0607558 1.7453697 -1.2212222 -0.81620085 -0.36646792 -0.65373236 -2.9637113 -0.5073198 1.8318293 0.12285653 -0.4983887 2.0082264 2.0605752 0.24394082 2.4673226 1.7921686 1.3165474 -1.8339251 0.93806636 -0.7815128 -1.7136643 -1.5602711 -0.8385664 -1.1572356 2.3056457 1.539839 -1.4814568 0.7487991 0.01613783 -0.016503185 0.40716714 -0.06276729 -0.23434286 2.1244004 -3.034337 -0.86282873 -1.4273981 0.67363167 -3.588952 -0.35113704 1.9520199 2.9426692 -0.7887275 -0.57192993 0.36504826 2.1560767 0.43317494 -0.37654018 2.7481537 0.12455957 2.5480478 -0.42231262 -2.4627588 0.78486323 0.10014778 1.1293755 -0.44461012 -0.06265356 0.36969802 0.62795055 -1.978171 -0.83019525 -0.035299063 0.6292324 -1.9218194 -1.6731068 0.5653813 -1.1319295 0.75102115 -1.7362707 0.01717718 3.1617143 -1.3889781 -2.5419748 -2.4799492 -0.7201167 2.920895 -2.3068814 2.7027555 2.2262886 1.9456338 3.6074781 2.0331762 -0.24711984 -3.1246207 -0.306252 2.8140981 -3.794571 4.461944 2.6807542 1.7914901 2.8274307 3.8449662 0.73491013 -4.208614 2.3743947 4.6345706 1.0418289 -0.41538563 -2.315398 6.8258367 4.5763187 -0.6018362 -0.73913836 1.2166994 3.7373555 3.9054472 -6.360392 0.052009106 2.0918376 -5.4668717 1.1287713 1.952224 0.9251422 -5.187279 0.314959 -0.5247568 -1.1890382 4.0122724 1.241754 3.7445884 -3.3879201 -2.2936668 1.5626752 -2.7188954 -2.9780612 2.5382104 -4.271141 2.8749948 1.8076557 -2.271878 0.26327968 -1.439876 0.54149723 2.6935906 -0.39816564 0.9694 -2.2982004 3.3320928 2.8996296 -2.2267125 -3.1023545 2.95539 -1.1447601 -1.5407872 -0.24600363 4.661176 -0.776014 -2.625547 1.5786941 -0.019107185 0.70229423 6.9290857 2.86632 -0.37015617 -1.221493 -1.8030603 -0.10786596 0.70115113 -0.38365158 0.5785441 -1.8188953 0.4591825 -3.9997437 2.0623102 1.7783154 -2.4206703 1.3763285 1.5810604 1.2089378 3.0944865 3.3258924 0.7458782 2.5552335 2.0164833 0.50202936 2.4578364 1.7101284 -1.9720453 1.5600832 0.14521737 -0.020806998 1.2230998 -1.1442717 -3.668075 0.13064101 -3.62679 0.08889077 0.40661535 -0.35465044 0.0034131259 -1.0987109 -2.6764297 1.9739358 -1.493285 -2.6114922 1.6900233 1.7427105 1.1508117 0.5033392 0.97573125 0.9996495 2.1857085 -0.47266236 -1.5723689 -1.0969642 1.8059676 -1.4633594 2.2759573 0.21607327 -1.3728787 1.1571198 3.4216537 1.5752542 0.9885149 0.79291105 -3.17487 0.63605225 2.9514806 -4.339168 0.07745844 -1.6754571 -0.3796109 -2.1371267 -2.0831378 0.43077832 -1.5278099 0.06400965 0.6706877 1.5184532 2.9673502 -0.2977428 -0.8525535 0.67040086 1.922456 3.942934 4.1087303 -2.8142004 0.9251049 0.29026094 -0.7754079 -0.74035764 -1.2775013 -1.1996906 -1.5158205 1.5591749 3.7073655 -2.722436 0.8706547 -0.13075835 1.8242977 -2.0592668 4.8393555 0.34018162 1.7098821 -1.0677886 -0.28281403 -2.580261 0.18353723 0.26172784 2.431527 1.2718039	N-acetylhistamine is a member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. It has a role as a human metabolite. It is a member of acetamides and a member of imidazoles. It derives from a histamine.
58177710	4.707353 8.612173 3.793094 -7.0496697 3.6076407 -7.2240925 -2.9592025 8.173071 -3.0247355 4.7550697 8.644664 -7.72741 0.50396746 -3.3994846 -1.7694741 -5.3385987 -2.047289 5.9596386 -11.280643 0.5110797 -8.584229 -5.4203806 -2.624868 -12.767897 -5.193203 7.2738113 0.17114937 9.040549 -7.4615808 -6.709987 0.42315614 -6.341303 -2.825381 6.584531 8.928536 5.832639 -3.8559246 15.77844 -2.656176 5.5064635 -4.515347 -8.35849 -2.1925073 -5.112516 -11.045063 0.57475406 -0.27542716 3.7274866 -1.4937727 6.53567 11.200188 2.6998746 7.5149884 5.738419 7.1677995 -8.637446 2.2472186 -1.9411627 -2.605061 -4.251857 -0.60341316 -11.660955 3.3889225 13.12513 5.728332 0.805825 1.1697826 -3.8091414 6.1636386 -0.45104215 -0.35247687 0.5148556 -6.817078 6.3789144 -3.082589 1.6577045 -4.762014 6.9043727 1.5730528 3.716661 -7.3724008 -3.4527779 0.37572628 5.364677 1.2800796 -1.2862968 7.5251665 6.932792 14.354341 -4.906857 1.7342457 6.555398 5.390072 -1.8439732 -2.3686113 -0.1919903 5.019584 -1.744827 7.2750716 6.7653193 7.4355865 6.4910192 -5.961711 -2.133607 -9.822291 2.8356154 2.733368 -1.1365048 3.9871929 11.038699 -6.197235 2.3998942 -9.344398 0.14169285 5.1659336 1.191565 -2.9166374 1.6029546 7.312245 7.961106 13.905512 3.1988494 -11.953263 -1.2413828 4.819447 -17.1794 10.732835 12.58118 2.2213256 8.776503 12.255864 -5.8003273 -5.601401 6.512928 9.335509 -1.3333437 5.8836904 3.6530817 16.29256 1.0736699 -6.630912 -0.011547148 -0.90634 6.3099294 14.334329 -16.435822 -2.4200592 15.034941 -10.132777 2.866596 5.699404 2.69002 -9.427499 0.79576004 -4.852747 5.508626 9.194342 14.0772 16.912745 -1.457788 -12.046936 2.167853 -8.665141 -7.9497476 9.702382 -1.5373163 9.1950865 8.945147 -9.218652 8.992016 7.424758 11.613791 -0.33605075 -1.4760535 -3.2005305 -2.4941766 17.227821 6.6539974 -9.409871 -14.527786 1.0276141 2.4297094 -5.871877 0.61488897 7.0150833 4.288951 -0.6765277 1.4155746 6.0783734 8.627184 3.2424202 16.24436 -3.022135 -0.06633298 -2.950203 1.0661811 1.3879638 6.891302 3.0859349 2.0320172 -10.986117 -2.15894 4.9548016 6.8331103 3.0154295 -5.891253 0.25762624 1.0573584 0.7998689 4.4914026 -4.692203 -2.7157109 3.8662848 -9.0472355 -2.6543999 0.18410864 -7.0833344 -0.51328444 12.726304 -3.038463 -3.8991382 5.561164 -5.475066 5.751427 -19.256252 -0.4971735 -5.798691 0.7278007 -6.5947237 6.8918247 -0.013249502 4.701669 -5.736676 -5.917711 2.202594 -0.052342705 14.598966 -0.44424728 -5.0287566 1.0164953 1.9633017 -1.5017904 4.2999773 -5.401664 7.090134 2.1400874 0.9501345 -1.689321 -3.0087278 8.074443 6.2547 -0.17552531 0.58110106 1.0082746 1.4125509 -2.3508878 5.2081375 -11.869588 -5.699869 -3.457476 3.5528736 -5.5194287 1.0151515 -6.4054484 9.154183 -1.5181496 -0.05016744 -5.863985 8.461415 -4.54032 -4.8196254 -1.3079686 3.4539745 -0.6319613 6.0377254 12.844881 -3.6995335 -9.446684 6.8740153 -1.8061343 -1.7186961 -3.7564602 -6.4296207 -3.0063937 11.644623 1.5066705 2.1890254 -2.3878112 7.0218844 4.017761 10.2171 2.4246216 8.040364 -2.8919506 5.7610574 -8.896937 1.488034 0.23711434 5.404656 7.0595055	1-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a lysophosphatidylethanolamine zwitterion 16:0 obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a lysophosphatidylethanolamine zwitterion 16:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine.
138911104	-1.3116258 4.392012 1.2703661 -8.639662 -1.9548151 -8.758446 -0.14164424 2.4439602 -2.686802 0.21205577 3.8687239 -7.363077 -1.4163631 -1.756896 -2.4884698 -2.718999 -1.3813499 -2.5522246 -8.683116 4.263292 -7.1601825 -5.432969 -3.2426572 -5.4565563 -3.1678681 0.63767225 3.8670056 2.736622 -2.9080076 -6.145682 1.9329528 -4.4752655 -1.1986936 5.1106873 4.584892 4.515041 -1.901519 4.253718 -0.4315322 6.918479 -1.773963 -0.73907024 -2.4224927 -1.5525974 -8.357765 -0.36991876 -0.04065469 3.9798687 -2.2015538 7.647837 5.2775025 2.3113775 0.5317272 3.2015285 4.273541 -0.3471436 4.403662 2.5279505 -1.0525358 -3.578752 -0.8552586 -5.015221 7.8488464 5.683778 -6.100932 4.0788293 6.196425 3.6578252 -0.7746965 0.81971085 -0.09893769 6.087005 -6.5240235 -0.7631048 -4.323769 -0.79656714 -4.4400277 0.6158824 1.0516156 6.039857 -7.73709 -2.8769598 -2.7350395 5.3036537 5.6311574 -3.6889393 0.9412856 4.8502192 7.0057254 0.23067635 -1.3885192 -0.7158797 -2.0348845 3.5488296 -0.34520364 3.1880126 0.7091012 1.1199793 -4.5613556 2.4542878 3.2258947 1.5705256 -3.7478275 -3.9257188 0.074930035 -3.712275 -3.5337515 2.7676926 -1.1420002 3.6631198 -5.2367377 -5.0396132 -5.003449 0.4712518 1.7840254 -2.2478807 0.6444162 5.3563895 2.3058555 5.4362993 2.5153005 0.74801135 -5.688596 -0.29092607 2.7931302 -6.169415 8.830996 9.602303 -1.5178179 1.383636 8.961399 1.327091 -6.125598 6.6941476 6.5207663 -1.4967775 -2.6270664 -0.58278495 12.385502 -0.16703022 -2.8833044 -2.1651998 1.4285297 5.162405 9.594332 -10.254557 -2.6546383 5.7484355 -5.929339 0.25812733 2.1835704 -0.97634596 -5.7261987 3.8542879 -0.3334289 -0.121315554 6.058588 4.4218297 6.8562994 -3.2545774 -7.4071536 -0.15203197 -3.2145128 -5.942546 1.8354032 -5.4656773 11.359659 2.45971 -3.6666222 0.9114894 -1.7970694 6.051567 2.5758746 0.46253753 -2.0804954 -2.9043849 11.747327 9.925612 -9.786489 -11.579157 3.8792782 -2.4771445 -5.1017604 3.761319 5.2630844 2.728183 -0.9955371 1.4801215 4.08826 5.543793 6.6064205 6.6899767 2.4019074 -4.204948 -1.2811866 1.1277384 3.4095874 3.118492 1.6292021 -1.2895797 -3.26478 -2.828076 2.1669962 5.4941654 -0.1190231 -2.1929803 4.1390095 1.8358854 4.083415 3.9260998 2.2344122 -0.46561715 -0.6303191 -1.0361863 0.64179075 3.763815 -5.826998 0.5489395 4.6166787 -0.17899477 -0.64937925 2.7045326 -3.4988987 4.50247 -8.755656 0.25622082 -3.3472044 3.6392043 -5.99512 4.993356 1.2385738 3.0252404 -6.5559006 -2.674768 2.9845357 1.0877349 4.0626626 0.29282856 -3.1828525 -0.30107653 2.0591033 1.1967435 0.75193346 -1.6903841 4.2889085 -2.3934865 -2.2527976 -1.2116729 -3.999753 2.1476245 6.60783 3.7198918 -1.2456509 3.2251139 -1.9342278 -1.5243365 6.1562934 -3.4860451 1.9354873 1.3525677 0.7437184 -5.4784207 -0.52440286 0.44919753 2.302773 1.0495327 4.4130425 3.566148 5.8332224 -3.8441157 -1.0107323 -0.33608183 0.6305951 3.2233691 7.785336 0.44162712 -0.5303656 0.29985058 -1.8190845 -1.2502784 -5.7112246 1.1133579 -0.3531048 2.9671934 7.782069 -1.2538397 -0.023859672 1.9311727 4.3918257 -0.5994114 9.383662 -1.9412023 6.3167434 -5.2287636 -2.202035 -7.4927554 -0.51329666 -0.08535005 4.473191 2.9105477	Ser-Leu-Ser is a tripeptide formed from L-serine, L-leucine and L-serine residues joined in sequence by peptide linkages. It derives from a L-serine and a L-leucine.
5283468	2.679537 6.4297433 2.7221053 -7.479356 0.16676557 -5.4955287 -3.8481352 5.0380664 -5.0809164 4.578328 6.6605406 -6.9702535 1.3257402 -2.7165732 -1.3892553 -3.6040716 0.642093 5.591332 -10.623384 0.254415 -4.4929085 -3.3058193 0.19083656 -11.835163 -3.284875 5.853491 1.120457 8.901381 -5.635501 -5.9873238 1.3234283 -5.6452475 -2.618851 5.614909 8.58851 6.200647 -4.055321 12.951715 -2.061342 6.115605 -1.7273839 -7.5920506 -1.329332 -3.1531553 -9.170375 0.856432 -2.26855 4.511725 -1.4231286 7.4489207 7.241422 4.3104076 6.332985 5.092941 4.186506 -6.6836243 1.6207592 -0.004857868 0.076092854 -3.923896 -1.1893053 -10.81204 1.6031481 12.612632 4.9573135 0.61861026 1.1496602 -1.9268892 4.346928 -2.2551007 0.44864842 -0.60521543 -5.028647 5.0537763 -2.7749474 0.9970713 -2.5260532 7.287147 2.6156464 2.2348318 -6.837728 -1.1831635 1.0900109 7.2812047 2.5171123 -0.7996406 3.652427 4.0424485 13.296159 -6.5828295 2.4233575 4.8641715 5.6356664 -1.3453456 0.5543219 -0.46271145 1.5438449 0.20878166 4.8925734 5.8946705 5.449693 3.4216626 -5.67221 -1.84548 -8.131188 4.4261274 0.35808203 1.9144169 3.4520278 8.032109 -4.40968 3.4336958 -9.098114 -2.5962858 1.2308252 -0.2435378 -4.00404 5.0220556 6.074858 8.890173 11.482391 3.2999556 -4.9645386 -0.76349235 4.6396565 -15.145857 7.4749165 11.816081 -0.55388975 7.5790157 10.89222 -6.125614 -4.5025215 4.603084 8.464419 -2.5997446 3.048876 2.87597 14.18145 1.2959765 -7.2828126 0.73290825 0.31294486 4.969055 11.619294 -16.221111 -4.4653907 10.712591 -9.01956 1.5555906 2.4588034 -0.0360149 -8.546241 3.0991125 -4.194941 3.5846188 6.136044 10.867826 15.73567 -2.0040462 -11.490276 2.6248198 -4.947139 -7.268097 8.057281 0.80557555 7.1983843 8.745306 -5.4742694 7.9071336 4.5076895 8.959799 -0.6810959 0.95301497 -2.8679655 0.16093159 14.051685 6.0538874 -11.285844 -11.525435 0.6395029 1.1935318 -5.741045 1.7701939 7.1552143 4.145873 -1.7967997 0.9637154 5.144389 8.145534 2.0358593 13.1142235 -2.1409788 -0.41734153 0.5849958 2.0286689 3.120369 6.6446834 4.7432823 2.1412716 -5.3285866 -0.390146 3.579521 3.754378 2.4590962 -6.9895616 0.22334714 -0.59433836 0.67693347 1.2699258 -3.6832159 0.12827267 5.086772 -9.151946 0.25444692 -1.223066 -5.4056983 -2.9434965 9.630673 -4.2066 -3.2741086 7.258285 -5.0059204 6.21338 -18.352755 2.3871002 -5.6098466 1.7069503 -5.923236 6.475115 2.0668929 2.4898965 -4.077903 -5.5932064 1.7530992 0.21265766 11.645996 -0.42227876 -6.330359 -1.752162 -1.233995 -2.4910653 3.5697863 -3.0174208 4.389742 3.834593 0.62386173 -1.7520865 -3.7873366 9.071236 7.003982 -0.12317243 -1.2645128 1.5831149 2.297524 -4.5956817 7.328539 -7.639209 -6.5795865 -3.40281 2.2328296 -6.335295 -0.66347164 -4.34924 5.3560963 0.25988665 1.6626171 -5.5185757 7.9555035 -4.061367 -4.25644 -3.2167137 0.24123102 2.1488886 2.3641934 13.041293 -3.8130655 -4.4442964 7.425942 -3.6459594 -5.7564263 0.85371 -3.0136967 -1.6927167 9.599003 4.112103 1.5037702 -2.2788126 7.433958 6.2682967 7.849982 1.9535261 7.726934 -1.4752834 4.1430864 -7.27553 4.303274 -0.26952976 3.9259787 5.185976	1-oleoylglycerol is a 1-monoglyceride where the acyl group is oleoyl. It has a role as a plant metabolite. It is a 1-acylglycerol 18:1 and a monooleoylglycerol. It derives from an oleic acid.
447877	6.0364556 21.768312 4.171306 -7.414599 7.9107985 -25.920765 -2.934681 16.184093 4.217932 13.510296 15.35408 -16.701927 -1.7445697 8.141117 5.2980947 -8.455744 6.791432 -0.3704274 -35.38391 14.795668 -21.434128 -19.272139 -18.266829 -18.8532 -16.719093 7.811123 4.627258 19.083014 -8.37043 -15.292204 0.5282719 -1.2227983 2.5462844 17.406033 20.382347 9.284515 2.824182 21.592913 -0.66719383 4.7780385 -13.499897 -0.2514159 -5.463076 -8.159422 -21.652962 -0.17740889 6.67359 1.3326702 -1.7412182 12.659223 21.218481 0.9353846 12.94882 11.858667 19.095564 -6.524066 4.07776 -0.47379857 -8.1627655 -14.307488 4.3460097 -15.60718 13.386012 19.77901 -3.7366958 -0.8050202 6.08211 0.94961226 5.5108643 4.2965417 0.5247567 7.612049 -22.299273 11.044828 -1.3763033 3.4382062 -17.765223 10.961797 5.9120736 7.0243273 -10.63656 -9.722087 -0.4362648 10.81957 2.84527 -4.12731 13.97193 7.316032 19.536526 -11.042162 -4.040392 -0.619229 7.858524 3.5625937 -5.4698696 0.06927264 14.106794 -2.8621118 7.1146693 4.3876395 11.704937 10.131187 -13.301447 -2.9455376 -2.2247598 -1.4175243 0.8824617 1.6433096 7.120961 24.03249 -19.213303 -3.7838264 -14.069587 -2.9890656 14.164331 -3.5571356 -3.297869 3.7941194 14.573558 15.095973 19.180649 0.21116164 -27.322477 -0.92982465 11.278946 -23.482012 30.241339 17.812845 -4.789535 21.469969 16.10873 0.07673464 -19.426788 20.770988 28.48376 -1.1074197 7.922624 1.3261735 30.62956 15.749552 -3.8094003 -5.739511 4.0463166 17.913256 30.168903 -26.031794 -7.6132655 27.986942 -25.377264 5.1612806 16.912691 0.16669637 -25.801636 5.4579353 -8.8704405 6.6786337 22.056461 23.424732 27.051514 -12.177947 -16.342415 1.3378005 -23.538454 -11.64661 10.213453 -11.0717945 32.745464 13.015496 -16.563852 -0.5377391 7.4898853 14.859293 12.5462 -6.2236276 0.5478452 -6.03915 28.01515 11.303788 -5.442368 -8.229828 1.8568088 -2.6865861 -8.470582 -1.2297666 17.585493 2.989321 -2.7243357 -4.0116787 4.935166 0.72297513 16.334894 15.068956 2.491074 -4.8464766 -4.7765417 8.269608 3.1833236 -1.9465702 -1.6818562 -1.8719612 -9.1445055 -10.860231 13.119261 16.819777 3.789258 1.5963097 2.4123263 -3.813923 12.311162 14.003921 4.3701797 4.428585 1.5011386 1.8279371 0.53685796 12.355399 -7.830746 7.872667 14.515957 -3.0954034 -4.731819 -7.0613008 -8.366377 9.912347 -21.370373 -9.75733 -7.7240167 2.803643 -0.20157504 0.035783835 -0.014020234 13.161564 -8.203306 -6.792552 0.2860149 1.750998 20.488451 -3.5781865 -5.1486826 -5.3962116 5.843881 -0.16260171 -0.07627925 -5.93132 14.38314 -1.3769753 1.1862862 -9.837161 -5.3187194 -0.004228562 16.140717 8.49157 4.792865 2.0783944 -2.8061311 7.242208 6.410287 -22.027681 -6.9123526 -2.8581626 -2.5729668 -10.950716 -4.52359 -3.9396808 8.166217 -3.1868043 9.150163 0.8608546 11.242631 -7.3818216 -0.45012274 4.5318384 12.1463995 -2.1144764 23.286894 8.263114 -4.8348126 -14.627708 1.8791838 1.1524185 -0.10586969 -6.4683785 -8.030168 0.9422132 15.025288 -9.282346 0.39173707 -6.690207 10.528545 -4.913136 15.952573 -3.867936 17.275105 -7.2684135 2.7175918 -21.25212 -1.5584924 8.351984 7.708301 9.046901	(R)-3-hydroxydecanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydecanoic acid. It is a (R)-3-hydroxyacyl-CoA and a 3-hydroxydecanoyl-CoA. It derives from a decanoic acid. It is a conjugate acid of a (R)-3-hydroxydecanoyl-CoA(4-).
11954137	4.943515 3.8581176 -1.8946247 -1.3353035 -3.1753862 -4.1985183 -4.2510796 -1.8139396 2.721905 6.926406 6.271073 -5.079849 -2.3368697 10.452943 1.0628009 1.1158681 11.127281 -1.7031868 -8.956215 5.853343 -5.968471 -8.294179 -7.1410832 0.29197282 -8.252706 2.0022037 -0.3226368 13.888278 0.7075812 -5.028177 2.2117553 2.844273 -1.2461758 5.350998 10.82732 -0.6001886 -1.114998 4.1816583 -4.5121794 -0.3714495 -6.077401 2.4428308 10.055326 -1.4583116 -0.54077107 -3.032492 3.51176 -2.4541662 -1.4949274 5.200778 4.908001 -4.0323462 4.848295 -2.4514894 1.7140658 7.4995613 0.10558891 6.423747 -2.0487556 0.92529017 5.269418 -5.865634 -2.7167542 9.274169 -3.5236173 -2.44593 2.5392973 5.5499067 2.9647772 -4.181318 -6.1433697 2.0283208 -3.9440923 -1.0122705 5.4626484 -6.153243 -2.1088834 8.887097 3.478096 3.9468563 -3.7052069 -2.2535036 -1.0672228 6.976394 2.684278 -6.9365416 5.0970826 -4.5543633 10.607774 -5.354954 4.3993044 -1.8472071 -3.613413 2.111792 -2.991306 4.6850247 -1.7349846 1.542244 -2.2742043 -2.2206044 1.2438707 -9.603676 -7.8530607 1.2847427 7.02233 4.5758657 -6.934382 -7.6587224 -6.4937115 7.5973177 -8.439757 2.447989 6.797154 -0.46296364 7.4915285 -6.171465 -0.15360649 -0.77576643 5.1213727 6.2128973 2.4898136 3.2843444 -3.6228426 -3.5019796 7.062988 -10.341468 9.288045 3.1566355 -4.746448 8.236949 2.3622289 1.972009 -9.199865 2.3034039 8.231841 3.212149 7.0008125 3.8792052 7.002109 7.6074195 -5.5785356 0.7742808 0.45960876 4.207809 -0.51600045 -2.173159 -5.3365836 5.9096646 -4.8648 -0.078741595 -3.1994984 -0.9985425 -5.1906824 2.172417 4.1066117 -2.676165 6.116522 2.6526837 6.01358 -4.8937864 -6.2973156 2.269887 -7.0851 -3.0299685 -10.845116 -2.8174758 8.896333 1.6715288 -3.94702 -2.8084695 -0.7694883 4.1705055 1.5602565 1.324292 -3.816263 -3.2260303 -1.4376566 7.01009 -1.5648551 3.8359659 -3.250568 5.4604244 -7.045142 -0.07426481 5.2106 -1.1807746 -0.67453754 -0.37499505 2.845441 2.3296509 6.9318066 6.1546164 5.35984 -5.7147603 2.8080544 1.4051441 5.6839437 -0.33129758 1.6712127 3.9047558 4.3185873 1.2624855 5.3509803 6.7928624 5.238258 6.5307136 2.5928047 0.29304412 0.5017378 5.71102 0.066686735 -1.4750432 -4.430371 -5.8216567 1.7549948 3.0165439 1.6838858 -4.046967 -2.3865664 1.009379 5.062679 -6.2504725 -3.334566 0.4432357 3.020503 -6.890196 -3.7719173 -0.14241342 -0.58156115 4.3617597 -1.855108 -1.8036715 4.9354634 -0.2559954 0.5153276 3.1763887 3.321771 0.8628473 -0.9501785 -7.4421587 -6.2570243 -2.460472 -4.876126 2.473406 -4.897181 -1.3630822 -0.13722835 5.7752504 -1.6290526 -5.6851926 3.023384 0.7254295 -2.623863 4.1188226 0.032409985 8.13259 6.1626616 -4.4525414 1.0832262 2.0680728 -7.417234 2.0499835 -4.6410675 -0.3679151 -5.5971246 -4.7022605 0.8843794 -2.9097197 5.4050946 -0.19188644 -1.9362826 -1.9002696 -4.0434813 5.020338 7.645558 -1.3962833 -2.373976 -2.7849588 -2.7885213 -6.9822435 -9.126015 -4.543175 1.0053922 2.1190088 -1.0166458 -7.2291265 -11.438546 -2.5326402 9.8236685 4.0753527 0.41603458 -3.0691478 11.505291 0.69801205 -3.0717332 -10.091346 1.4972093 -3.7283049 0.8798162 5.6355495	17beta-hydroxy-4alpha-methyl-5alpha-androstan-3-one is an androstanoid that is 5alpha-androstane substituted by a methyl group at position 4, a hydroxy group at position 17 and an oxo group at position 3. It is a 17beta-hydroxy steroid, an androstanoid, a 3-oxo-5alpha-steroid and a 4alpha-methyl-3-oxosteroid. It derives from a hydride of a 5alpha-androstane.
14452912	2.4129918 3.079842 1.9251127 -10.375931 2.834149 -5.404152 -2.1209617 7.8604975 -7.1116486 4.083127 5.498893 -13.135631 0.059521735 -3.9259295 -2.9623013 -5.147657 -4.4321947 6.7667913 -10.517948 -1.8404181 -8.141089 -4.110839 -0.6748552 -18.700329 -2.9598238 11.3744545 0.3756618 11.84081 -7.7885046 -5.519182 2.6064365 -6.273965 -1.6516488 7.2563086 9.576791 7.6439133 -8.950126 19.259975 -5.2077217 9.390267 -2.8684385 -14.048405 -0.909319 -2.259931 -13.835163 -1.2366145 -3.8506045 4.772689 0.22416979 9.82434 8.436889 4.7359576 7.4168935 6.915428 5.5852637 -11.103159 2.67452 -2.0607257 1.6249675 -4.6859317 -4.15604 -15.26839 1.7342706 17.250597 9.271423 0.22503771 -1.6489629 -0.76711833 2.6925352 -3.8823829 -1.5426924 -2.9366307 -5.5894265 8.536666 -2.966268 -0.12391539 -0.048306227 8.638103 1.5545979 1.7498429 -9.441577 -1.2898848 0.23669636 8.94184 3.2113602 -0.44836742 5.440561 3.439684 17.193583 -8.170356 2.7762074 9.221087 7.906865 -3.0876627 1.2458869 -1.6733491 0.46830672 0.76836413 6.506407 12.573776 7.231904 7.2735553 -6.458946 0.13193324 -11.65306 7.841218 2.5341053 4.1980376 5.6855555 12.206149 -6.466625 8.861569 -10.538427 -2.2804675 2.0611105 -2.714674 -1.1642094 5.071806 7.4386144 14.548512 15.547555 7.335528 -10.818245 0.6661644 3.5900908 -19.345306 8.754237 13.92649 1.8875161 6.5617156 16.76511 -11.572212 -4.947672 4.818419 7.5907154 -4.125494 7.20558 4.8647947 17.962027 -2.5400596 -11.450426 2.331992 0.6962509 6.592985 14.289273 -20.220886 -8.323147 14.854192 -11.343127 1.6804235 4.907956 -1.5652666 -8.19522 5.111344 -8.095197 4.893426 7.0157146 13.93676 19.061228 0.320755 -11.227008 2.6561918 -8.1528015 -10.764835 9.776829 3.3123217 7.055387 13.0264635 -4.7641487 9.541982 4.6076627 11.674735 -2.7696438 0.8065063 -4.10393 -2.7608938 17.020369 6.871213 -19.313755 -19.581097 1.61068 1.9473902 -5.3928304 1.7194865 9.569175 6.7929564 -2.0739348 1.5619646 7.515304 13.831338 3.2875075 17.018793 -5.7681923 -0.6934191 -1.1060909 2.0205734 -0.15615076 10.181447 8.08379 2.8182616 -9.47666 -1.1863796 5.008849 5.56988 2.5415409 -12.5090065 1.4855022 0.049189836 -0.32065052 -0.032641396 -5.442018 -2.2699378 6.147854 -13.27471 -1.0061586 -2.1855211 -10.367449 -0.6328894 11.357243 -5.762262 -5.2224236 6.441354 -6.7022095 5.4829726 -24.989166 2.598241 -6.64781 0.41200227 -9.515591 11.741975 -0.83403254 2.758271 -8.6889925 -5.208166 0.86132234 -0.1698438 14.712705 1.4371041 -4.766044 2.9124224 -2.9853437 -5.02676 5.143621 -3.544708 5.032062 6.6186943 3.7493968 -4.202283 -5.8461475 9.659832 7.785314 -2.3487082 -1.5477656 3.7785285 1.5644321 -4.563496 6.880771 -10.80316 -10.347433 -4.885724 0.87236 -7.3914704 -0.7286384 -4.814583 8.010119 -0.12835798 1.4815788 -9.943815 9.952312 -3.6700962 -7.8884506 -6.7430334 0.49340096 3.1529677 1.1613007 15.070454 -4.8745213 -5.622832 10.00571 -7.215878 -8.346462 -2.3651052 -4.9961514 -4.2195697 12.134611 4.8420396 1.0936714 0.66978514 8.8153925 8.719269 10.466339 4.107408 7.177935 -0.22359039 3.8654037 -10.849828 8.291775 -1.141705 5.6064897 7.46437	28-methylnonacosan-1-ol is an ultra-long-chain primary fatty alcohol that is nonacosan-1-ol substituted by a methyl group at position 28. It derives from a hydride of a nonacosane.
11234718	1.7779789 6.2805004 -2.4297905 -8.489699 -1.030993 -11.259828 -4.7635884 3.5119236 -5.7759247 1.5866634 6.260169 -10.828164 0.20538172 2.964914 -0.4282641 -2.4262388 2.0084817 0.18058291 -8.362737 5.8362813 -8.406457 -3.9085968 -5.649224 -8.386066 -2.481239 0.42190924 2.953731 8.6495905 -4.5655932 -5.403222 1.5879899 -2.371183 0.5722647 5.5365295 4.124284 2.493235 1.3508198 1.8515 0.019012421 5.0960608 -3.9777918 -0.27349398 2.370146 -1.0770855 -7.6988425 -1.621601 3.4965107 -0.8205228 -1.5581408 5.8100924 6.5377183 2.3757904 -0.54749477 3.0305467 1.1792182 0.6588732 0.77950716 -0.5889189 -3.6443377 -2.1555634 -1.5509793 -4.9512386 4.291164 6.33309 -5.3500986 4.0617285 2.8665285 3.0410366 -0.5351615 2.433496 0.53167677 6.075281 -6.0611944 -0.3730792 -3.2436416 -2.6798568 -5.2009964 4.8221555 4.2095203 9.076735 -6.3194494 -4.151403 -1.9143059 6.395279 4.2235007 -6.662198 1.3062947 0.8500262 10.530844 -2.8276768 -0.58358735 -3.1093864 -3.1862228 4.083563 -1.8640279 4.38261 -1.4565612 -0.1642985 -7.9796724 1.4855049 1.579907 -2.7012515 -7.5568886 -4.0203 3.4280999 -1.3871572 -4.3842382 -2.8417134 -2.403726 5.23424 -4.6166725 -5.7487526 -4.516286 1.939354 4.953034 -5.3026123 3.788824 4.3513746 4.092577 7.6920586 0.47265506 0.86958915 -5.905447 0.3857224 6.1245856 -8.365923 10.240493 10.629409 0.4286924 1.2292521 10.30413 2.0132282 -10.289387 6.473722 7.823515 0.036267832 -1.2420428 -0.67842376 9.682541 1.8217889 -1.7749188 -2.0769598 1.8495748 6.500886 10.198243 -10.354866 -3.592188 6.2298794 -6.8900213 1.3905603 4.0731826 -2.9647658 -8.118618 2.4823346 -1.7375118 -0.79048336 5.2249336 3.8042207 4.359211 -4.8101807 -7.514018 -0.5524704 -5.9002366 -7.257909 0.66275 -8.035206 15.1026945 4.6319704 -3.742628 -3.4073844 -4.828281 3.4853544 5.158367 0.4662767 -0.35476696 -4.3865957 8.33056 7.7663016 -12.0785265 -8.688705 8.523991 -0.84135807 -7.1718097 2.1723547 7.1992607 2.457312 -4.195492 1.7238456 1.0007894 6.9289227 9.966639 4.1340055 3.4299963 -6.47501 -5.37832 0.09004456 2.9903762 1.8108182 1.6745179 -0.8578255 -0.4902237 -6.621464 1.4905659 4.568288 0.72957265 0.30856276 5.355185 1.8440552 5.256716 6.5264153 2.6293335 0.48778337 -0.59119225 0.3023318 3.8388336 3.7558205 -5.5651884 -1.836174 1.0877806 -0.48679072 2.658624 -3.3810985 -6.3940706 -1.0007228 -9.611135 0.16149788 -1.0549128 0.28509766 -6.54724 4.467623 0.37656212 4.599692 -4.2661114 -2.8302464 3.2343395 3.3575435 1.5204151 1.1425226 -0.1541124 -1.1504953 0.805834 -1.6362637 -2.7687528 -0.1511793 -0.59924644 -4.7733107 -0.23973832 -0.1633268 -6.8579454 2.2254753 7.7992024 6.5100183 1.1754537 2.5895734 -4.7454095 1.5996007 6.342917 -5.185451 1.5418317 -2.817998 -0.8543347 -4.5421805 -4.081957 1.8015393 -2.1726465 -0.15588075 1.8163842 2.519715 6.192188 0.6985417 -1.2318178 -1.7716384 0.36012787 7.265813 10.896302 -5.171654 0.16352716 1.8841057 -4.4409585 -2.9593482 -9.564397 -3.5496962 -3.380505 5.024697 6.887103 -3.631573 1.3031325 -0.4567912 5.655586 -1.2636442 8.577321 -0.87152326 8.1263075 -4.8785086 -2.98453 -8.440064 1.2720656 -1.7432264 2.8232603 4.141065	Leu-Pro-Tyr is a tripeptide composed of L-leucine, L-proline and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-proline and a L-tyrosine.
147311	0.06304039 2.1493554 -1.6491742 -0.3408545 -0.7112353 -2.5177193 -2.3870227 0.08905116 -0.64253145 0.20598403 3.2018194 -3.1987834 1.1479189 4.91647 2.7700949 2.254405 3.3764956 1.412327 -3.7649896 2.641617 -3.1514127 -1.9366758 0.5483873 -2.822126 0.72750187 0.517543 -0.4953256 4.264317 -1.4351194 0.05940782 -0.15475678 -0.5213969 2.8857462 2.7661111 0.28925258 1.2930245 0.06211572 0.5267838 -0.07920721 -1.0815597 -1.392503 0.04139605 0.12917174 -3.3000822 1.8990855 -0.8889978 3.5356066 -1.8281155 0.8870991 3.0800846 1.5060267 -0.38673156 1.3380125 1.3400472 -1.1392076 1.8150034 -2.9970593 -0.36620986 -1.5672048 -0.45336545 -1.2937406 -0.8738549 -0.84958065 0.92247385 0.30285498 -1.6285056 0.40988493 2.1829395 -0.9340934 0.90156126 1.9254429 1.0662503 -0.18107998 -1.4739683 0.41002506 -3.298667 -2.571816 4.7952514 5.6141176 3.51317 1.4877796 -2.2673626 -0.7563011 1.357273 1.2582309 -1.8694662 0.13483867 -1.7981967 6.6373835 -2.5638704 0.3363512 -2.5845518 -1.5149485 0.3984616 -0.1011364 2.9970384 -0.5443059 -0.29460272 -3.0872917 0.11407218 0.8461473 -5.134278 -4.5559387 -1.2297434 3.7264473 -0.08822295 -1.2131425 -2.1021755 -0.06186132 0.41483653 -2.0556319 -1.4463123 -0.11474952 0.4130323 4.469241 -2.7802594 0.016634673 -1.5507582 1.4775658 3.5034628 1.7983856 0.2682833 -4.1893234 -1.7962025 5.3207703 -3.7112625 3.5962934 2.4175696 -1.3823428 2.745802 1.0908662 0.32490182 -5.2432375 -0.6654601 5.71024 3.1521819 0.21886434 -1.3885453 2.040772 4.123486 -2.4104753 -1.5783763 0.13631463 3.2050476 2.7089057 -2.3517175 -1.8143841 0.6620293 -2.2944684 1.1901686 1.9680582 -1.1912603 -6.8834066 0.48138964 -1.6262239 0.17154497 4.2206235 0.19405256 -0.84698975 -3.1474998 -0.88091505 0.12854852 -2.9770687 -1.693126 2.3281202 -2.3181329 4.1202073 1.5360413 -0.5696284 -2.7394686 -2.2509649 0.29053327 2.746052 -1.775403 1.1790836 -0.3354699 -0.2486769 1.6292182 -1.1366197 3.150047 1.9625316 -0.9007695 -4.1047077 -1.646346 3.36825 -2.3352206 -2.1364849 1.6779902 -0.5857083 1.4730567 3.2088628 0.87755805 1.569167 -0.59637815 -4.569577 0.31974 2.8520873 -1.5151901 -1.2399634 -1.1865336 2.2794638 -3.9684944 2.831464 1.4548764 -0.25368664 0.8649755 -0.29067466 -1.3323537 1.1197804 1.6776886 -0.4323631 3.231873 0.22268245 -0.5464474 3.4808683 -0.6063569 0.08010268 0.24003188 -1.441053 -1.4020404 3.1462874 -3.9044402 -2.4026022 -1.5347246 -3.210355 -2.3210123 2.763152 -1.9808295 0.19932868 -2.7889977 1.4771134 3.1487577 2.1073542 -1.2442273 -1.3237644 0.66237104 -0.6762364 1.5992166 0.6550614 -1.7037839 0.60297656 -4.422587 -3.127589 0.8709251 -0.41331044 -1.2643499 1.7870549 0.9455335 -0.53777725 1.2387208 1.4563707 3.8029737 1.641078 0.9268389 -2.625837 0.04974546 1.9157003 -4.153072 1.1517812 -2.1841438 -1.4040321 -1.8840289 -3.1260674 1.6110089 -6.1528234 -0.9984598 0.011605346 0.047276966 1.8136952 2.6266174 1.6870189 -0.96397614 -0.98683643 5.429475 3.642295 -2.7064471 1.8091606 1.7865833 -0.2885061 -1.4428439 -5.237886 -3.6508734 -3.0529277 2.4738996 3.4859686 -4.19888 0.017183475 -0.068841085 3.4957228 0.55554444 -0.26874673 -0.47184104 3.63745 -0.50062156 0.73143613 -2.4669335 1.8349179 -2.59387 0.9496154 1.3392792	Leukoaminochrome is a member of the class of indoles that is indoline with hydroxy substituents at positions 5 and 6. It has a role as a metabolite. It is a member of indoles and a member of catechols. It derives from a hydride of an indoline.
53239741	4.3352513 23.20751 4.7564993 -39.088673 1.2082798 -41.967827 -5.733626 20.25505 -12.331034 8.141408 14.444236 -30.254515 -4.724709 -15.085029 -10.606243 -19.751076 7.6390557 -5.014806 -36.28247 24.471703 -35.049267 -29.56039 -26.751453 -35.64077 -19.849556 17.108181 27.64894 25.052326 -16.490355 -32.443073 5.2147007 -14.833041 2.485787 36.01706 25.284216 16.31075 -5.360971 28.492388 0.8464605 39.556103 -22.705902 -3.5909526 -0.36857802 1.5154221 -42.846176 -1.8962706 -0.5290187 13.98781 -14.522613 36.199257 26.907053 11.250341 7.746609 17.550037 27.422878 -2.0122588 22.63719 14.7768 -4.284729 -13.106575 4.2262716 -20.122461 29.168198 20.608309 -22.871544 15.573229 21.921377 13.099849 5.0325947 0.70866084 2.6164584 26.392963 -32.941147 5.411506 -14.154235 -7.861636 -25.109978 8.04904 6.801863 28.59656 -44.681984 -29.250341 -18.256405 32.36632 29.63963 -23.229155 5.2450037 19.584042 37.24568 -6.4504514 -2.1177897 3.149295 -7.704047 26.84324 -6.500605 6.2588944 3.9686067 -7.760147 -15.583784 11.497617 15.850222 6.5149093 -30.131582 -16.471308 6.2291775 -9.209743 -19.912052 -4.557838 -6.952405 36.91358 -32.47903 -11.157177 -17.340755 10.170401 20.150295 -20.581327 2.8271546 22.498219 14.755445 31.828691 18.418606 0.20039736 -26.952003 -5.426321 21.308989 -43.485626 52.72932 44.61209 -10.431931 24.345135 42.846443 6.374366 -34.259174 41.353935 40.13356 -9.54571 -3.3864691 -1.2517548 61.43369 8.584319 -7.257285 -15.318671 14.883796 32.885017 41.421047 -44.997124 -15.764426 38.960537 -34.745205 1.9956875 13.446177 2.1506836 -16.98714 12.854467 -5.7544603 -0.064171165 42.25773 23.68073 42.9493 -17.650928 -55.62055 -0.98328537 -28.582169 -29.03773 6.743737 -34.35196 59.730236 20.445944 -27.13912 1.2808454 -12.556234 22.834818 15.934399 1.9072828 -4.043126 -15.308565 45.94981 49.114822 -47.691 -47.967815 22.599995 -4.204855 -24.719822 21.420378 28.430801 13.6024065 -2.3446808 -1.1773762 15.5246 28.310726 37.66339 32.35546 12.528342 -18.626083 -15.939656 9.979788 15.864376 17.302399 10.817411 -2.9425476 -17.618147 -15.037153 14.48713 32.282566 -0.61162716 -8.723289 19.801939 19.798588 13.401022 28.316633 9.40303 -2.9981709 -1.1296945 -12.970546 12.19734 19.218172 -33.461018 -12.97722 14.422923 3.478612 9.298233 15.293935 -21.724552 14.576563 -36.31365 -4.163924 -17.785217 13.303823 -30.006315 24.730453 -6.3396993 0.28394186 -33.845787 -11.825786 12.732814 17.633667 29.943449 2.5606642 -10.395628 0.87126803 12.752032 -0.7713313 -10.1965 -4.28161 12.142452 -15.595101 0.20705219 -4.9706864 -22.66125 10.047445 42.821293 14.40057 -2.4752774 18.459015 -12.0681715 8.792983 36.23775 -25.349176 5.178992 -8.6412735 0.7652814 -28.993277 -5.9221406 -0.10855672 6.025582 -1.9036278 15.000781 16.572817 37.726574 -16.284534 -12.728496 3.917114 13.602536 19.226877 40.38333 -1.5243487 -14.819609 -9.53227 -12.577365 -4.8811264 -26.160368 -1.3222959 0.45996255 4.968381 31.955343 -9.556963 -5.9133644 -0.038615685 24.90375 -8.572261 45.473618 -13.61724 36.94303 -11.286747 -6.12813 -43.916023 7.7251463 -3.7971563 22.38534 21.564968	Gly-Cpa-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
1117	-0.054220185 -0.09142847 -0.12087628 -0.16058226 -0.03565982 -3.350698 -0.9752811 1.4126915 0.3532709 1.57743 3.134102 -1.6243315 -1.5392001 0.80457175 1.5350368 -2.6227577 -1.3040873 -0.56328374 -2.8927042 1.1142056 -3.256125 -1.2026526 -0.70729 -0.7582895 -0.10123836 -0.9900136 0.14987096 0.2665048 -2.8186495 -0.2537566 -1.9015061 -1.2130047 -0.56046736 1.874688 0.1326209 0.9758299 -1.1241783 1.2114738 -0.93554914 -0.42623848 -0.4422458 -0.7431197 1.0405321 1.5280663 -1.1941133 0.7781615 2.3620503 -1.3003747 -2.3763778 1.1592712 1.4884545 0.5370848 2.4020126 2.0230489 -0.7698516 1.7526778 -1.7693157 0.24657445 -1.4169855 -0.9809743 1.7804694 0.21374041 -0.57790136 -1.3971468 -1.7136694 0.45971358 1.2664047 0.8468283 0.5813018 -0.000752002 1.0838983 -1.3626552 -0.20069848 -0.8278403 -1.4277595 -1.9671553 -1.8264599 1.4369569 2.5314007 2.1498194 0.88909423 -1.8825657 -1.8509609 0.40266657 -0.20676702 -0.56518763 -1.8796422 2.0324845 1.3157709 1.1702725 0.17482531 0.16289838 -2.7992942 0.7125671 -0.8295731 1.0182059 3.729875 -1.1097598 -0.78633976 1.4282093 -1.9856055 0.5015902 -1.9504876 1.0191854 -0.041325077 -0.38607365 -1.0156003 -1.6953776 1.2299463 -0.07916027 -4.618781 0.34807456 1.2703077 -0.9414853 1.7162886 1.1616259 0.44473803 -0.62479144 -0.91292024 2.9432318 2.7177222 -0.72678477 -2.419 -2.5067427 0.8580805 -0.15192962 1.953715 -0.82252586 0.9571127 0.8513332 0.4168015 -0.9948062 0.2666577 0.9423344 -0.19181585 -0.23696648 3.5689964 -1.5626332 0.7329983 0.8112677 -1.5523267 -0.10969765 0.043666422 -0.2948922 3.0743835 0.8606836 -1.2505198 2.083222 0.991394 -0.8025148 1.3671573 -1.667432 0.9550172 -2.3155515 0.40972537 0.28722796 0.89152735 -1.0044261 -0.048640996 1.0933647 0.021586493 0.38399643 -1.9373984 1.6281905 0.70275307 -1.8744786 0.9691788 -0.40046373 -2.035393 -0.37109268 2.3744993 1.0776678 1.3850772 -0.34078118 -0.023612596 0.6180756 2.4658713 3.0920963 0.8370412 -0.6688868 -0.30197942 3.1590283 -1.1264564 -0.08473548 -0.15428835 0.81091934 0.1758562 1.1455104 1.1945401 0.5226236 1.8590233 2.7584517 1.2861919 1.4889872 -2.1571841 -1.5329902 2.2815557 0.3901997 -1.0596018 -0.6043814 -1.7319428 -3.5008614 2.9420073 3.1811266 0.49201372 1.0519787 -0.025529496 0.8098544 1.5269885 2.7490504 -2.2667136 0.086172506 -1.2900252 0.75269574 1.0735993 -0.87482214 0.5485612 -1.2946236 -1.6190398 -0.122740924 -1.0769949 -0.8579029 -1.6926832 0.8280946 0.04731737 -2.7142904 1.2164879 0.72564876 0.91803706 0.051858723 -0.04233765 2.4920866 -0.10421367 1.7661788 0.3200607 -0.25424564 0.94502693 -0.2398907 -0.715099 -0.734634 1.2091606 -1.3738083 -0.9777855 -0.0037198663 -0.23829852 0.8395984 2.6816423 -0.23359007 -0.55789405 -0.23180048 -0.172402 1.4004179 1.056932 -0.016571265 -2.082061 -0.28428602 0.007684108 -1.3145255 1.0168458 -0.7464969 1.1957572 -0.82244325 1.358992 1.1513942 -0.23806252 -1.4781128 -0.43407014 1.8092422 0.40836287 2.0408273 1.0638044 -0.6587297 1.0362778 3.8296275 2.8758087 -0.14997229 2.103094 -0.8144252 1.0473177 -0.98514545 -1.3526952 -1.2386842 -2.0935988 1.4358271 4.097434 -2.622456 2.049861 -0.5182079 2.330666 0.89156276 4.359219 -1.1182134 2.251345 -0.8349431 -0.3110628 -1.2380285 -1.2536998 0.7166221 2.8661666 0.69694126	Sulfate is a sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a sulfur oxoanion, a sulfur oxide, an inorganic anion and a divalent inorganic anion. It is a conjugate base of a hydrogensulfate.
14345637	5.542455 11.904185 4.8736587 -13.329132 0.038988024 -10.071623 -9.123222 7.0226107 -13.699726 9.625096 17.514908 -13.179842 5.542113 -3.5866568 -1.1841146 -7.043176 3.5370564 12.289982 -19.548075 0.6803004 -5.735326 -3.4405472 2.3554282 -21.137589 -6.448257 11.419046 1.651277 18.58619 -10.741851 -10.885672 1.873253 -10.9876175 -5.7218823 8.999769 18.922081 12.082504 -6.216229 23.283493 -1.7601099 12.393578 -1.1517395 -17.636377 -2.9228983 -5.736138 -18.027046 1.7551897 -3.382446 6.775136 -3.8399081 11.853787 15.349018 9.418255 12.485604 10.631345 7.5631886 -13.154472 0.8973951 -0.9162457 0.11992409 -6.7463117 -2.3994026 -19.968714 0.2966739 24.335808 8.866232 2.3888068 1.560953 -2.1370986 9.495856 -9.710926 2.5236423 -3.1155732 -9.010532 8.503106 -4.0747285 3.349392 -4.668103 14.695191 5.5307703 4.328617 -11.289445 -0.9783136 2.382835 16.784351 5.028729 -0.42451975 3.533751 4.6579266 23.22427 -14.749162 5.4885583 9.282981 13.051977 -3.4614782 -1.0537983 -2.3544712 2.5723922 0.34569782 8.620826 11.11613 9.827206 6.018028 -10.14045 -2.0643609 -17.739073 10.19105 1.9384484 1.7471403 7.455733 16.524641 -8.452172 6.7539515 -18.291006 -6.1413713 0.43404475 2.1743677 -9.617456 10.975315 12.589474 17.002771 24.534182 4.2381067 -3.9961202 -0.78065 12.501537 -32.534843 16.13684 23.95589 -1.6946299 16.924091 20.958254 -13.895678 -8.358465 8.231538 15.841662 -5.7796063 7.383853 4.226027 24.5901 4.4707994 -11.075405 1.2322824 2.4878013 8.388824 20.178171 -30.06107 -8.630387 20.81914 -16.023058 1.2448651 3.0965285 -0.79947627 -15.925317 4.7906003 -8.087337 5.970353 7.397682 19.367098 29.652525 -4.394091 -21.316187 6.773336 -7.7132006 -12.857639 16.254675 2.205158 9.804827 19.057188 -9.329275 14.172231 6.442655 15.749486 -2.7784317 4.6659174 -3.5052435 1.271229 25.61648 8.653066 -20.464602 -18.847795 1.6453966 3.6031106 -9.22741 2.343802 13.933529 6.992889 -5.078782 0.27480674 9.779009 15.390687 3.7507849 24.227562 -1.7415736 -1.6797749 1.9029787 5.27279 7.6286316 12.0632 10.50726 4.8878307 -8.426536 0.4443569 6.1140823 4.541306 5.7465744 -12.464666 1.6821883 -3.2854776 1.9894485 0.16052306 -9.334529 0.9863105 12.234103 -18.483747 2.8406103 -3.6621118 -6.499722 -8.511992 16.62886 -7.4053125 -7.4175086 15.894252 -11.905258 9.677427 -34.427235 7.6657157 -12.713636 -0.28565863 -11.662038 12.143509 6.3898315 4.32638 -7.375708 -11.489802 3.9941514 1.9808129 22.923334 -1.99696 -12.983611 -4.0996056 -3.1703048 -4.156913 5.87598 -4.940366 3.5824304 7.6704473 1.0811436 -2.147411 -7.7818804 19.739779 14.301884 -0.1085902 -3.1111665 1.8974252 6.553549 -8.577843 15.134247 -11.509162 -14.612741 -8.87321 6.0912914 -10.942387 -2.8014228 -8.612566 9.70206 1.0574586 5.3720207 -10.276692 15.755936 -6.374966 -10.234797 -6.1363096 1.629622 5.208094 0.27859008 25.15653 -6.014462 -4.9131165 15.438454 -8.403566 -11.74562 4.326578 -7.1074905 -1.0787461 16.223436 12.325481 3.8478034 -7.724554 12.960781 12.44267 13.744228 4.4171925 12.393624 -1.5579065 9.132806 -10.194321 8.470473 -0.3103217 5.053424 7.8884325	1-stearoyl-2-arachidonoylglycerol is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid.
439713	-2.494294 2.5820813 -3.431924 0.8329918 -1.0594167 -2.1365266 -0.08770539 0.52099967 0.0017153919 0.22637899 -0.7001464 -2.6121855 0.69618 -0.92202294 -1.6538484 -1.1158898 0.69375783 0.6547453 -4.1456137 1.3159181 -2.0863059 -2.6688583 -0.477037 -1.9885764 -1.1464099 0.62432367 0.2713424 0.90858054 -1.3559444 -2.8220356 -1.4570625 -1.7501495 2.2265458 4.470446 2.2017293 1.667111 -2.1853638 -0.2689018 0.36731103 1.4119989 0.41330925 1.0645988 -1.4884233 -1.1965659 -3.4756424 -1.3120743 -0.2423182 2.640741 -0.9437627 1.2018387 1.9347347 -0.40948945 1.092411 2.4669995 0.25580883 -0.52717394 0.33140504 -1.0855452 -0.883312 -1.0812306 0.19400181 1.4818627 1.1792055 0.46587756 -3.1516016 1.6250982 2.7313538 3.9590871 -0.7248836 -0.2910468 0.7609015 2.934569 -3.7744923 -2.4767976 -0.0630258 -2.6045601 -3.3089337 1.9723116 2.6996279 4.8265967 -0.97403795 -3.6853619 -0.77274317 4.395079 0.9325125 -0.6154709 0.36358833 0.83153874 2.5200908 -1.4796188 -1.5982966 0.11919102 -0.57879704 2.8167331 -2.9403908 1.8851116 1.2034588 -1.1639981 -1.7127739 -1.0030982 0.29926014 -1.0478008 -3.603475 -0.83358306 4.288288 -1.7821066 1.1702836 -1.5472571 -1.2278825 4.1425724 -1.9642435 -2.2556357 -2.862361 0.3977369 2.9542267 -0.3487317 2.4088824 -0.20181713 1.4704846 2.6101487 0.95791334 -1.7146267 -4.5746894 -1.9171647 3.044281 -3.5198414 6.08096 1.5167689 1.0516914 3.5636463 3.8123717 -2.0109932 -3.0354865 3.1376374 5.0393963 -0.1524398 1.2459829 -0.38834095 3.7004447 3.530025 0.5913353 -2.4327805 -0.18125391 3.1175194 4.578426 -0.12796392 -1.89029 4.199027 -2.1813245 -1.2433083 1.4837388 0.7348104 -5.743223 -0.09767029 0.19436333 -1.7713228 5.4709625 0.6806723 1.5828527 -3.4855165 -2.3573308 0.30037284 -4.829347 -0.01691071 2.0897334 -3.1362474 5.503724 2.980945 -3.566347 -2.7639244 -2.1012316 1.426581 3.2329686 -1.2434181 0.8410096 -2.2299986 2.2671165 3.4377382 -0.18390901 0.6557771 -0.19582322 -1.3694408 -1.8612546 -1.4616603 1.7902455 -2.1824844 -1.7140828 2.0245829 3.12425 -0.47344762 4.8452406 2.859064 1.6055036 -0.7214114 -2.2563622 1.3805916 3.145172 0.3383481 0.083259374 -0.3035233 -2.230932 -4.039584 1.7379954 4.019602 -0.1550728 0.63122046 1.6556542 -1.3670833 1.1632746 1.1822222 2.059937 2.2514637 1.8881027 -0.16277252 3.8300762 0.979715 -1.0255581 0.13587093 -0.7579288 0.7190694 2.1372914 -3.6076214 -2.0139341 -0.10683422 -4.7524624 -1.7635149 0.08738212 -2.3245823 -1.7627282 -0.19684051 -0.91999495 2.201076 -0.28377014 -0.34123936 -0.085774526 0.44681928 2.3373783 -0.50811905 1.3978212 -1.1312876 1.838609 -1.953097 -1.9346219 0.00736475 -0.8111593 -2.994717 1.8594675 -0.015489437 -0.29650503 0.1562028 4.928864 0.7001571 -1.8624101 2.1838684 -1.4993445 3.0821848 2.6516192 -3.088094 0.4666901 -1.732793 -0.16448231 -3.042508 -3.5042558 0.32052812 -1.3407959 -0.42381865 0.8361087 2.4690967 2.570826 0.014684573 -0.1590147 -0.4915849 0.4864679 2.3117735 1.1002542 -1.1210409 1.1818229 0.7339275 -0.09107363 -2.1559005 -3.505907 -2.3622415 -0.8431002 1.2732553 3.4044185 -2.4339874 -1.3156478 1.7498741 2.40494 -1.1360724 1.4434133 -3.1199594 3.4878774 -1.1523125 1.3277005 -2.4088826 2.405454 -0.77957594 0.36565536 1.6573316	(R)-(-)-allantoin is an optically active form of allantoin having (R)-(-)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (S)-(+)-allantoin.
53359463	-3.5782533 8.352788 0.6726774 -1.6107662 0.6790085 -19.110197 -5.950786 -1.106735 5.465503 5.500847 6.711168 -10.443987 -4.6928616 16.973143 9.7394085 0.9559711 7.4716916 -4.422229 -24.973883 13.101797 -6.2450066 -11.393662 -6.5504713 -9.131257 -7.0934706 2.3540716 -0.3017738 13.724062 0.38764378 -3.8009303 5.3100586 -2.3248758 6.810019 10.292681 11.496215 1.2574457 -1.8102558 7.726904 -1.225214 -4.4582415 -10.352633 5.9279857 -1.0157394 -4.30933 1.7647424 -7.9070296 7.892801 -2.4448402 0.8648182 18.945026 9.849289 -5.1776924 9.732898 1.93142 8.890667 2.4902694 -8.27192 2.6439779 -5.955505 -2.2412634 -1.623289 -6.9155216 -4.3571463 8.156769 -1.7126315 -5.4887505 4.1446157 3.6422791 0.55993056 -3.2188587 1.149348 3.597315 -4.2499084 5.5278664 0.24014254 -7.8881297 -18.203749 16.998013 7.0899186 6.8567715 -3.5723324 -8.327603 -2.9375236 -0.22358915 3.0602443 -4.5922766 3.6873324 -3.3142748 15.377485 -6.017483 -1.611361 -6.840818 0.320251 1.1910317 -0.43337947 -0.2825642 6.537664 1.9450405 -2.6461883 -3.7349796 5.8196573 -8.976391 -15.659361 -2.4516265 12.769657 6.5670757 -1.8069925 -6.975439 3.4758186 2.9447875 -8.426835 1.295811 0.44159156 -2.5525348 18.323841 -9.905133 -1.0752735 1.8296971 8.034356 7.848519 10.014769 3.0444121 -11.378041 -4.0555954 12.396694 -21.607498 14.63875 10.098044 -12.863246 7.440664 0.90737885 2.8421729 -14.711073 9.18176 21.067924 8.861274 3.5417056 -4.280429 10.909711 14.859558 -8.481226 -0.78276813 1.5049688 5.6626964 20.703426 -11.071175 -5.7528257 9.984361 -14.517947 4.2706957 12.582404 -1.0491011 -17.270735 4.4637775 -2.617644 7.7937336 16.9288 5.701951 11.00162 -10.454818 -15.479198 0.38137752 -6.191219 -3.7859113 9.702517 -4.068581 26.541471 10.093631 -9.512308 -5.5394783 4.3774214 7.4694896 11.000896 -3.82315 0.8842516 -1.6592206 10.119616 9.193773 -6.628812 2.9083693 -3.4907525 1.7032995 -15.186411 -4.6733837 5.5620074 -4.17306 -0.8927713 -5.35967 2.0604842 0.8075638 6.2002487 0.44632316 3.2252195 4.266051 -5.4370112 4.456575 5.0481796 -2.7618012 1.3812569 0.5874989 4.599034 -6.582979 6.935568 12.557111 6.3372154 -0.5796607 -4.1323857 -0.9260517 4.3389287 8.309874 -0.90635216 1.5424565 -5.8405933 -6.264907 -0.8242988 6.896294 0.48031652 4.9718924 2.337442 -7.9026003 3.8402607 -12.089896 -5.7313366 5.081849 -7.7734694 -9.415134 -0.318128 -0.40141326 2.6982503 -1.4828104 5.292455 10.09947 4.1499 0.65581137 -4.1423492 1.3902708 2.5782244 2.3480906 -8.842443 -6.5996103 -2.26013 -7.203323 -4.863016 -0.504673 6.6431694 0.7176018 2.8509676 -4.2419276 -3.1011407 -0.60646594 2.629145 8.527223 -0.1810826 4.646274 0.1797503 5.9282064 1.5686255 -15.94668 -4.682858 -0.040080406 -7.3468003 -7.0332537 -2.0842743 2.8911185 -6.353772 -3.7239428 1.2436366 3.0884845 4.9272428 4.9205437 2.6434343 -4.652779 0.27813303 7.7696137 19.529768 4.9153976 4.8432164 1.1612186 6.4282517 4.4827666 -9.501968 -9.398829 -5.6415997 7.225121 11.561942 -11.49191 -1.787472 -5.224848 14.588912 2.6029487 1.0594809 -2.3352501 19.285255 -3.8165348 5.493324 -13.083875 0.4457903 -6.4275084 6.0518856 7.7474985	4beta-[(beta-D-glucopyranosyl)hydroxy]-pinoresinol is a lignan that is pinoresinol attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roost of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a furofuran, a lignan, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a pinoresinol.
122164864	-0.42046183 1.3903048 0.5327063 -1.0594679 -1.0703177 -4.742455 -1.1297953 0.66266495 -2.2827594 3.1403139 2.0408716 -3.1193812 1.7002012 -0.5511349 1.1198304 -1.1112125 2.4455044 -1.4335983 -4.6696444 2.437771 -2.0367792 -3.2617965 -1.4842432 -6.8532267 -1.9402722 2.5050166 1.9057407 6.2078543 -2.771277 -4.586929 -2.561355 -1.392517 1.0102673 4.9467716 3.0378063 2.7613056 -2.3223853 4.0242825 1.779507 4.786368 -1.0107309 0.28832433 0.7516603 0.776216 -3.5874448 0.5957845 0.5663516 -0.0032875836 -1.373089 1.1757083 2.9005148 -0.26149708 1.3249032 3.3687513 2.6644485 0.19331515 0.38221493 1.0266254 0.42929056 -2.0289855 -0.3702719 -3.4577527 1.0051174 4.9989195 -3.197943 0.8611449 0.791736 1.4926785 0.7832434 -0.65593255 2.4600382 3.440617 -4.474101 -0.4025157 -1.8736694 -2.1664417 -3.997517 -0.07784274 0.6976017 1.1875753 -2.87761 -1.4755646 -1.3955477 3.2264469 1.8045496 -2.5364485 -3.7087061 1.0978696 1.1401858 0.11364871 -0.6426749 1.699289 1.9762727 3.557743 -1.1312897 -0.80205864 0.49018568 -2.8077989 -1.087352 0.16933762 1.5073041 0.17934316 -1.3604213 -1.4851902 -1.5366107 0.2024354 -1.383037 0.57345676 0.29882792 3.625206 -0.26595157 -0.41727167 -4.5356855 -1.5745952 -1.2468126 -1.7652006 0.25621969 3.2080078 1.9408274 3.4838614 1.0747416 0.98578763 0.37497726 -1.5506521 1.0533308 -3.0299659 5.1920323 2.7940695 -2.0755801 1.678959 2.1837354 -0.07594229 -3.9949756 3.6503391 2.2799208 0.48720145 -0.9455201 0.10898316 6.980524 2.4579887 -0.95841926 0.4514078 -0.2823647 4.2017303 4.9861865 -5.7602973 -2.4046729 3.0692668 -1.8032881 1.3607575 -1.2933786 -0.5981345 -2.9359417 1.2894979 0.92758745 -0.19766447 2.0263348 2.742689 5.3868504 -2.5415409 -7.009459 1.6013659 0.26210472 -2.8029225 0.7083996 -1.9075496 4.4693866 5.201905 -3.5349307 0.9357084 -0.4118905 2.351841 0.7291717 1.6434896 -0.30012655 -0.8667733 5.9518957 3.2690284 -2.7978215 -3.5674531 2.9129913 -2.5420222 -3.8838685 0.44240305 2.7060134 1.6382396 -4.616077 -1.0466197 0.72964066 1.3108953 4.142875 3.1383555 2.2154815 -1.6835732 -1.1317291 1.4204397 3.236983 0.39021555 2.2023458 -1.0069717 -3.1819842 -0.3689621 0.8475772 3.424161 -2.2686265 -1.8560424 2.6849787 -0.23014182 2.4675622 0.7739804 -0.9615079 1.4667996 1.7061958 -1.8121693 5.3387923 -0.05240515 -3.44377 -1.7947044 3.7753778 -0.081369996 -0.4668445 3.7791102 -3.7527409 2.7389903 -6.1250415 1.9547875 -0.8783047 3.1061788 -1.3433836 1.5702238 1.6141081 2.4600093 -3.6079025 -1.9569201 0.081589274 0.46788365 1.6085658 -1.1962247 -2.6908662 -0.95146334 0.6879042 1.5431476 0.42663938 -0.5894915 -0.05318527 -2.5116148 1.3207777 -1.0761245 -3.0128748 0.19498564 3.880988 0.043388598 -1.324537 0.9321976 -0.41448689 -0.7008763 4.2337813 -2.811902 -0.840061 -1.7882454 0.9091771 -4.3481917 -2.4548166 -2.7089987 -0.16480884 1.4519929 4.4395266 -0.50470847 3.3380451 -2.0898726 -1.6136385 0.055497795 4.4451714 4.322498 1.8882253 1.4279106 -1.5703629 -1.1179205 -1.3573596 -2.0844803 -3.3523397 1.3040881 0.03828521 -0.54610646 0.932637 0.240223 0.9315325 0.13047116 1.7366507 1.2944701 6.1983457 -0.3934446 1.2831752 -1.1859535 -0.1240553 -2.696586 0.9408699 0.78716475 4.4433503 1.5153791	2-(2-methylthio)ethylmaleic acid is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of a 2-(2-methylthio)ethylmaleate(2-).
45105206	5.0657935 7.921502 1.4938413 -6.6212645 -2.8320105 -6.283659 -6.2974777 2.181441 -11.064928 8.2881 13.870191 -6.9782186 6.5402737 1.394355 2.2151144 -5.3370786 6.4428196 6.064131 -12.752242 3.8106208 -0.9705498 -3.390485 0.13182546 -10.240108 -6.242256 5.2371492 4.463973 12.897004 -5.6789393 -7.33926 -1.1846478 -5.445266 -3.5121658 5.357765 14.102866 8.385942 0.061009444 9.1379385 1.207646 6.828729 1.6239562 -7.568124 -1.381207 -1.4093324 -8.376235 4.089517 -0.56394017 1.1016808 -3.8892972 2.9782443 8.919938 6.16032 5.997136 6.731173 1.8370999 -5.0067043 -3.0135953 1.0030832 1.6304367 -4.622441 0.7203521 -8.513397 -1.5488359 11.7581 2.227104 1.6046772 2.7533755 0.7584693 5.9346137 -10.230607 6.0932083 -1.186394 -5.2066555 1.0393565 -1.4728559 1.8757813 -5.116061 8.245402 4.446166 3.9381049 -4.2149363 0.14310698 1.9388889 11.622707 2.8469148 -1.1991208 -4.29409 -1.0133576 10.517934 -7.89928 2.8589506 4.2259874 8.7499485 -1.1605186 -2.7064507 -0.6943469 -0.9885046 -0.11086079 -0.24679828 3.75028 4.5345364 0.27161235 -6.1293187 -1.7002656 -7.6723228 6.2248173 -1.4589074 0.23225673 4.7587385 7.1087527 -4.309056 1.0860733 -12.536626 -6.139352 -1.2905403 1.6648866 -7.3949847 9.050296 5.9021645 10.149544 13.324836 -0.7079974 4.404437 0.43638265 9.56857 -18.62834 10.006425 13.093932 -4.86378 9.907862 9.904605 -7.7409863 -5.637153 3.3191423 8.100522 -4.6287627 3.7336833 -0.07196994 13.415094 5.045025 -2.196015 0.6613438 3.2286947 5.4330044 9.075405 -16.823917 -5.2066884 9.760497 -7.0592337 -1.9133724 -1.7966461 -2.508598 -10.248767 2.4538336 -0.99069613 0.37691504 -0.1288875 8.925887 14.95964 -3.4077647 -12.351922 7.212169 -0.4533694 -5.2687044 9.718482 0.43219718 3.187691 12.18453 -4.2453 4.9607344 -0.52469665 8.828319 -0.22156224 4.7090373 -1.2069514 2.834631 12.885307 3.480457 -6.7540493 -4.9594526 2.661333 1.5277249 -6.7714677 -0.39511415 7.2803545 2.6798341 -6.3919506 -1.3171654 2.6532247 6.9416084 3.3905215 11.286926 2.1657302 -2.671094 3.4395413 6.7567234 8.618158 3.6111643 6.8292522 2.8612587 -0.64895976 1.9932214 2.098569 0.251159 2.1644223 -6.253152 2.10777 -5.576472 4.179695 -2.8512483 -3.1410758 3.8606863 8.940648 -9.587685 6.3880835 -4.644732 -0.045677304 -8.388584 6.603915 -3.710112 -3.3778605 11.686689 -7.7150726 4.2957673 -16.049347 6.197264 -7.8204303 -0.51852936 -5.0671196 5.6890926 5.217795 2.3409708 -1.1633047 -5.8133497 2.330914 -0.47926366 8.583992 -4.3568544 -8.188536 -7.4372883 -3.6281476 -1.7636489 1.2295272 -2.9162006 -0.87612784 4.7418165 -2.502809 0.64772516 -4.9548883 11.363215 9.370678 2.1864984 -1.7618439 1.5647432 3.4367971 -6.0241923 10.898872 -2.2128859 -9.198922 -7.360785 4.691113 -6.8625 -4.85574 -4.4752283 0.85795164 2.8456354 8.873564 -3.9850276 8.530044 -3.188048 -6.023212 -2.3116093 1.5372921 3.6299205 -3.0079236 12.375271 -1.4593952 2.6605692 6.7946863 -5.353648 -9.140503 8.152635 -3.2831213 1.9410189 6.419347 7.7285705 1.913616 -3.572169 7.4075885 8.005734 5.8755918 1.654505 3.5836613 -0.5944599 3.320711 -1.1798944 2.7491975 1.6213355 2.7698452 3.1827345	(7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid is an docosanoid that is (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, an oxo fatty acid and an enone. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate.
15341631	5.165152 7.125536 -4.07792 -3.6545746 -7.5456986 -8.302204 -7.0879784 -2.584105 -0.8270123 7.7888713 8.714227 -11.426264 -0.5907173 14.410897 1.8762963 0.6218738 7.5817065 -3.6960833 -11.583501 7.560941 -11.570398 -8.934985 -9.193012 -2.4663546 -11.319776 2.5852551 -0.1714987 18.447834 -0.7514742 -7.272306 2.3257823 -0.078403845 -3.8306432 7.6300297 13.174827 1.8692191 -2.2928479 3.3266034 -7.0108185 2.1292777 -4.7663937 0.4469397 8.404268 -3.4907086 -2.7293937 -5.0387983 4.6798353 -2.4877918 -2.115759 7.4410334 7.9736605 -3.0031352 4.278102 -0.019637212 2.8678648 6.6461344 3.9909587 5.890403 -2.5043159 -1.6173224 4.104907 -10.324857 -1.3167294 11.978179 -3.5122073 -1.2356958 5.7769766 7.199643 1.5262299 -4.3219028 -5.2694 5.346253 -7.254128 -2.7038488 4.4124765 -6.254041 -3.5943668 11.150623 5.462894 7.434991 -3.8024662 -0.78233445 -1.3518603 10.173345 3.881622 -10.021498 5.712523 -3.8673234 18.268028 -6.7379193 2.92233 -4.456465 -3.713885 1.6750506 -3.4220936 10.743532 -2.5586064 3.4199069 -5.748522 -0.23545982 0.8439793 -10.78394 -8.942319 -0.5601753 5.616698 1.558973 -9.3613615 -6.397104 -7.7109737 8.764696 -9.728337 -1.5982388 0.970833 -0.19080351 6.5679927 -4.65469 -1.2777277 0.77271986 5.9075227 8.811329 3.30961 4.5666757 -5.1048274 -1.4780693 7.616034 -11.807051 12.302224 8.37023 -4.6988955 8.05391 8.212586 1.3522546 -11.052837 0.52388227 7.8442907 1.9945571 4.5186334 5.620458 10.712617 5.5722237 -8.3156805 0.3813865 -1.3936288 6.3589826 0.15295371 -7.851684 -5.528857 3.854297 -3.686318 -1.0655825 -5.9669375 -4.6761975 -10.772213 4.631385 5.2542667 -4.3924847 4.4524755 5.098823 5.989772 -4.4277754 -4.716955 3.3922355 -7.0517564 -7.5460906 -10.932799 -2.07194 8.244547 1.1225948 -3.37497 -1.8618655 -3.191638 6.9201975 0.78042257 2.5336576 -4.567058 -5.2717085 0.91020644 10.778055 -5.8215466 -2.1204884 -1.1816628 7.0568075 -8.433393 0.2263696 7.5757823 0.64158 -3.1283913 3.608671 4.0744057 6.8848376 8.2779455 8.4468155 6.413592 -9.412792 3.7272334 -0.17770426 7.812042 1.082505 2.026086 2.3541903 4.5686717 1.3856832 6.958351 7.2505927 5.254196 6.442043 3.358949 -1.4609984 2.7247539 4.484904 1.6684215 -3.238525 -4.4164853 -3.6941516 1.209325 4.3748403 0.47791383 -3.5357997 -1.2204607 1.3369011 4.7637157 -8.026335 -4.013275 0.42318237 -2.3379493 -6.008303 -2.598633 1.5851635 -2.6212177 6.923513 0.68494904 1.0571014 4.4360623 -3.5590868 6.681067 1.9324269 4.155249 0.6273504 -0.64201784 -9.006068 -7.9435697 -0.4304351 -2.2249327 1.8100439 -4.1526747 -0.5667695 -1.427992 3.8350494 -3.4233296 -5.1444616 4.3729954 1.7425534 -1.3474482 4.5619345 -1.7392864 5.8628006 5.6877227 -1.0830072 1.7760113 4.0836763 -5.775644 2.3142636 -6.0564737 2.1800292 -5.8305354 -1.9698344 2.0583785 -2.574481 5.6240897 -1.7847078 -0.8231182 -3.7776108 -7.2163997 6.327768 10.325309 -2.246345 -0.48003054 -1.1757379 -1.7062174 -8.977035 -11.335585 -2.2802513 0.124187484 4.8402553 4.144245 -6.231747 -13.012279 -0.12138934 9.869603 3.7401981 2.7644885 0.020065196 13.106683 -5.000825 -5.368666 -12.632698 -0.6091715 -2.7881494 -0.514101 4.8698225	(22S)-22-hydroxycampest-4-en-3-one is a 3-oxo Delta(4)-steroid that is campest-4-en-3-one bearing an additional 22S-hydroxy substituent. It is a 22-hydroxy steroid, a 3-oxo-Delta(4) steroid and a brassinosteroid. It derives from a hydride of a campestane.
135398513	-0.62033063 6.463229 -0.726283 -2.215716 1.9666941 -3.9548583 -4.7197514 4.794881 2.3840191 2.1816394 3.53974 -7.4731827 -1.4204023 8.212559 0.6778714 -2.0874658 0.71779317 0.6247896 -10.496764 2.6273024 -5.2971745 -2.3523226 -5.691549 -4.5751705 -3.4343984 0.019709036 -1.5778999 5.489836 -0.5669728 -4.6410933 1.5228578 0.0059091365 1.5319885 3.831445 5.9687376 1.9288434 0.0755492 4.975929 0.50486493 -3.0206664 -0.6097443 -1.2171297 -1.3134108 -2.628277 -4.9115853 0.21126416 2.2290883 1.1238806 1.9398706 2.2373526 4.387697 -1.6315765 1.526928 3.3232486 -0.13017868 -3.7062454 0.9345453 -4.3050976 -2.8598225 -3.5846722 -2.3980842 -0.751063 2.6396708 2.1127167 -2.163291 -0.21215656 0.12712453 1.2531949 -0.20774637 2.7427382 0.55947876 -0.2942543 -3.8735425 -1.0600513 -2.9248686 0.9098826 -2.618084 6.548058 4.1598043 3.0056353 -1.5943094 -4.0118866 2.2700841 3.0923138 -1.6135068 0.67609215 3.1932359 2.9477522 6.2151465 -5.410764 -2.486065 -1.7728149 1.977633 -1.0236688 -2.1068544 0.6951656 0.24455999 -1.3006574 -0.44572628 1.8806093 -0.6630771 0.16416071 -4.8882904 -0.1867132 1.712499 -0.8037274 4.310188 0.7824033 0.07428855 5.5241385 -4.441056 -1.5997952 -3.9826493 -2.5646036 6.767992 -1.4572078 1.4923106 1.191487 4.2090425 5.9958553 5.5949817 -0.9479227 -10.235975 -0.99796814 4.129395 -4.1557035 10.339524 2.6749158 0.06528497 4.9921885 5.0001774 -1.4256666 -6.902074 5.0788994 9.320798 2.0133853 1.6897738 -0.23898277 8.120956 6.7911577 -0.32656312 -1.8270001 1.6004379 5.184326 7.0903745 -3.112232 -3.2636461 8.494811 -7.2804246 0.640386 5.6895657 1.0496159 -9.829267 0.045413937 -2.901853 0.58147 7.407547 4.285371 4.7723956 -4.6865554 -1.5564241 -1.6266513 -8.735721 -3.8131933 3.1567707 -6.158448 9.392279 3.7496333 -1.3073817 0.8872224 1.1205888 -2.391303 5.5900183 -4.598222 2.6197524 -2.0486326 3.912482 -0.44459087 0.7169966 0.6467837 0.23856364 -1.8197134 0.5108161 -2.3703232 6.015739 -2.0412338 -1.1131225 2.1359382 0.70195264 -2.540349 7.6837325 1.7336209 -1.7555984 -0.95527947 -3.8675845 0.78489107 -1.8741149 -2.4129643 -0.47346514 -0.81171143 0.70519924 -3.983443 3.1184664 4.37686 1.9030019 2.0582151 1.2548136 -4.5425534 3.9422617 2.2209089 0.7598514 4.018428 2.4202404 4.958853 2.333046 3.4600458 1.0561959 4.518973 -0.8706887 -1.36411 0.2801241 -9.650346 -4.4799566 0.33254534 -7.3608174 -3.1213121 1.2529688 -4.552214 1.9077314 -4.251243 -1.4526535 3.6629264 -1.3600522 -1.1896782 -1.0764945 0.8317581 4.71846 0.69681686 1.9887892 0.08381111 2.5311778 -5.6727014 -3.2297332 -1.4651572 2.3422859 -0.6460542 3.0354974 -0.9411156 -0.8936261 0.639811 5.2684975 1.7082071 4.3485937 0.4881007 -0.97031015 1.2036974 0.8177216 -7.5890865 -1.3233423 -3.6360657 -0.69356525 -3.0882788 -2.9245005 2.7699866 0.16560882 -0.014821857 0.45781115 0.47560516 0.09983273 0.20307724 0.62598735 2.216973 2.017415 0.7295795 7.7036657 1.0442079 2.9343283 -3.3035784 -0.4802433 -1.0922455 -0.79163945 -3.377388 -1.1460985 -0.19507885 3.5591009 -2.7653255 -0.21973217 -1.7247576 1.2943157 -1.8593045 0.47859603 0.66705453 4.971179 -3.4017847 1.6252052 -3.8225234 0.023022778 1.4460344 -0.8650956 1.472996	Acyclovir is an oxopurine that is guanine substituted by a (2-hydroxyethoxy)methyl substituent at position 9. Used in the treatment of viral infections. It has a role as an antiviral drug and an antimetabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
72666	-1.4337559 4.1386285 -3.5443127 -2.6306322 -0.6630214 -3.3380644 -4.265874 4.317699 -2.7973409 2.1288922 5.4459033 -4.7275662 0.7250882 7.3929462 1.5560938 -3.5915296 4.2168508 0.79759085 -6.793305 3.5234582 -3.3781953 -1.1456159 -2.0897157 -2.4572556 -0.47723472 -2.6980174 1.1999816 4.6408277 -1.846463 -5.086947 -0.6913371 -1.5250404 1.5777398 3.2609186 1.4245033 5.636821 4.159322 0.10143159 -1.0794884 0.912285 -0.92088056 1.3983405 2.1780114 -2.513863 -3.3584664 0.47530207 6.325133 -2.973933 0.3970064 0.86031234 5.686369 -0.06895055 2.511082 1.9382933 -2.6997147 -1.0173745 -2.0053751 -3.8994942 -4.856646 -1.0310276 2.0787287 0.6247176 0.88848495 1.4859197 -2.8230743 3.2219665 -0.73304224 2.7976186 -1.0724381 0.9959986 1.1394532 1.3639667 -3.0007215 -0.41504997 -2.2204826 -1.0016356 -2.5305622 3.8123596 5.253265 7.0240808 -0.11222458 -3.300674 1.5500745 3.2221265 -2.1037092 -1.6408402 1.2609063 -1.9570334 5.4499702 -2.9654052 -2.8341985 -2.3968017 1.0634933 1.8429066 -1.1570084 3.316073 -0.08995967 0.49808526 -3.9649725 0.8842359 -1.9601375 -3.3926425 -4.0665436 -0.048253328 1.8422959 -0.34802896 1.374083 -3.042018 -0.09361139 1.0873902 -2.2361994 -3.077505 -4.048476 -3.2448645 3.9755454 -3.1040356 2.5586736 2.4543247 0.564609 4.2451224 1.1396877 -1.7550608 -2.815801 -0.59970343 4.8665533 -4.672862 5.6793885 2.601351 0.5142364 1.7906547 4.8704457 0.98647773 -6.8871155 3.065887 4.7236342 0.4918316 -0.31831557 -3.290496 1.9120457 6.1078053 -0.30066073 -1.0244347 -0.50817025 2.957316 7.840795 -3.3029861 -2.7270775 4.4615574 -4.350763 -0.67598385 6.9181533 -4.3038898 -9.706639 1.303654 -1.308536 -2.602399 2.262475 0.21783394 1.2286546 -5.4575267 -1.9181219 -0.08975725 -6.9631667 -1.7947388 3.464704 -3.601726 8.020516 4.0659933 -3.385773 -4.0492287 -0.22257178 -0.52576447 6.3504524 -0.57362884 2.004983 -3.3051794 3.2834847 1.3687228 -3.6967955 0.106515974 6.0211215 -0.495041 -2.2607527 -0.4740541 2.1519454 -1.6716008 -4.911676 3.60893 -1.9740483 -0.74650234 6.2464147 -1.1971519 0.31779462 -2.0075195 -3.1556535 -0.88425535 0.43153322 -1.6334307 0.0044675134 1.0986294 1.1433599 -7.170598 0.573606 1.8377347 -0.38982004 2.875942 2.4034853 -2.8422923 5.417728 1.9811713 0.7476795 5.3935246 1.9031892 3.9136689 2.081921 0.31260824 -0.05857767 2.0917554 -2.541256 -2.627835 1.4790909 -5.968378 -5.0132174 -2.4320805 -4.7360573 0.9213566 4.0603633 -3.1353562 -0.23218137 -2.709861 0.44750485 5.494455 1.0238597 -0.69067895 -1.3111577 -1.7077615 -1.9862008 -0.6829856 0.8238292 -0.641552 -0.33703953 -5.1416936 -3.8034866 -0.651127 0.26037318 -0.6296758 2.2183435 0.6446665 -4.490553 2.5526257 2.8759475 5.707022 5.0811195 -1.0125128 -4.1859837 -0.8551376 3.2084706 -2.7566855 1.3761327 -3.8317926 -0.36857682 -2.241077 -5.280484 0.9315289 -5.2368593 -0.1104005 -0.14942941 2.3494053 1.2630334 4.219052 3.0837102 -2.761177 1.0688454 5.4999256 5.5782924 -3.5664878 3.1558156 4.353504 -0.30453318 -0.86163056 -7.19171 -2.9352634 -4.6506166 5.33629 3.4499345 -1.8698168 1.9435487 0.10664879 2.6166306 0.622627 1.3848246 -0.75311023 6.2495103 -3.357812 0.10146929 -4.0287914 -0.22456698 2.7693958 0.27225065 2.2218099	4-formylaminoantipyrine is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrazolone and a member of formamides.
25229567	3.1660275 17.102858 -9.25917 -5.6063933 -3.0423837 -15.059317 -19.78646 7.603845 -6.6286163 5.3353453 15.364321 -15.7105055 -1.9035208 22.866371 6.623431 -4.8644733 12.699729 5.004617 -14.788087 13.901905 -15.512366 1.9705184 -8.702905 -13.914727 0.30807534 -3.271418 -5.220952 22.542633 -7.8743353 -8.952447 -2.811333 -1.992221 6.4091587 8.885091 1.1976877 6.123531 6.1156573 5.4811697 -0.5497346 -2.3493109 -8.02815 3.9442122 10.204005 -7.3805304 -2.6619744 -6.891661 20.385347 -14.807118 -3.7091105 2.2966142 15.731802 -1.1579275 5.939049 5.7931523 -8.980502 2.9995587 -9.851014 -9.954778 -11.589261 -1.4981906 1.02646 0.14748509 -7.682697 5.3012004 -4.1851463 6.78248 -3.1684616 4.1522856 -3.548278 9.270149 1.7670588 3.9395213 0.28089792 -2.394837 0.1007517 -10.138416 -11.026751 22.59084 22.15684 21.608068 2.1463785 -11.188144 1.484124 9.573687 -1.0967238 -10.038816 2.0057201 -7.8153543 28.191467 -12.991565 -0.5967989 -16.470968 -7.5071974 2.146609 -5.4905243 7.7852063 -3.4713979 -5.502249 -15.600824 4.173801 -7.6146927 -15.061943 -16.785591 -1.6261901 10.744522 3.4542837 -3.0987794 -13.971659 -1.9200782 9.806132 -9.185173 -5.953115 -2.1547756 -2.3775363 19.55032 -8.553857 4.1989007 1.0876611 7.005188 16.189579 3.4086792 -1.6474956 -13.494825 -3.6280527 21.378277 -17.402826 17.925049 13.796157 0.47807646 9.897467 14.144658 0.2500417 -22.228642 6.5791883 20.755089 8.935188 3.302794 -6.838124 1.7850972 15.547209 -8.134284 -1.2770112 3.2594914 11.767367 18.609905 -7.016928 -10.842876 10.156139 -10.492632 2.271043 19.569454 -15.115395 -21.560513 1.3074186 -7.0596046 -1.9425812 8.121665 -0.30761075 1.4838994 -15.02025 -3.7338362 -2.3181195 -19.53887 -5.86298 6.340916 -14.799919 25.46429 8.0499325 -8.749271 -8.897806 -3.698571 -5.8191195 15.915918 -2.117473 6.420021 -4.6273127 4.10517 3.8033834 -12.496853 6.7361207 15.996019 4.6558485 -13.756185 -5.4173775 8.729778 -0.1119103 -14.445272 10.6460495 -3.754748 3.8187056 20.233776 -2.0448458 6.1404543 -4.4160404 -15.658802 -5.373604 10.552219 -1.774865 -1.9373997 0.6500295 8.726298 -23.520262 6.7613325 8.726573 6.911232 10.2100315 4.340611 -7.571053 11.54984 11.67494 -3.1510172 14.671228 4.176368 6.90421 14.330322 3.941158 -1.7305989 0.5973201 -9.22843 -2.741791 13.262556 -24.045397 -14.339035 -11.912641 -14.86586 -5.9302216 14.676059 -9.562114 3.8030965 -7.491086 6.9008174 19.659988 10.454299 -3.2637372 -3.380966 3.3550837 -4.8964972 5.1614437 1.9157004 -2.9390798 -1.602114 -24.657513 -18.24908 2.397292 -9.486621 -9.057575 15.260643 4.2628884 -14.496593 0.6543272 8.890363 17.366772 18.122423 -3.1323028 -12.100363 1.9331397 11.868143 -10.851752 3.074713 -18.316742 -4.200996 -5.770662 -14.739244 9.588905 -20.759327 -8.772433 -7.9502907 0.99844456 5.817567 12.38291 4.808642 -5.2294054 1.0927483 25.853384 26.720041 -13.728567 4.882384 5.7955265 -8.343406 -10.311919 -24.960112 -19.317348 -15.9610195 15.539446 10.034732 -13.351328 4.966392 -1.6974939 12.296365 1.3244328 3.5103302 -0.9984159 21.279116 -8.5440445 7.2825694 -13.705109 4.1175427 -2.48472 2.3730907 12.117221	QSY21 succinimidyl ester is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY21 succinimidyl ester(1+).
91851869	-4.3302526 4.919391 3.149354 -1.3467542 0.22270156 -17.707182 2.5754032 -0.5343431 10.144278 5.0509367 0.5163366 -4.4139023 -7.5182085 2.7642643 3.9453907 -2.4074438 4.6916957 -9.178968 -19.858343 9.669314 -5.156581 -15.044542 -10.742023 -5.0639544 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617393 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595086 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.9049537 14.186151 -0.5808969 -3.0627902 9.9293585 -2.8913121 -2.9763758 5.295415 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.73344 2.7231889 -1.0762532 -6.2655973 -16.314526 8.685466 0.369962 1.9157405 -10.247925 -7.2239265 -6.17113 3.329178 5.955973 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808044 5.7734475 -2.5149 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.7238172 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.809711 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.449718 -16.368689 15.8217125 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495876 16.566536 18.387375 2.8825078 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.723294 15.540552 -11.714751 1.1873177 6.5641 3.5770504 -9.853014 4.902051 1.4287064 3.3106437 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425165 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362548 -1.00543 -3.1164181 -0.67112315 14.408908 14.058927 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.3436012 -6.5368366 3.6730022 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643165 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312785 3.638443 -0.9649143 -0.12975755 0.62351745 0.07905784 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.309842 -1.2983152 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.289482 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583958 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668486 0.24321531 -0.25755033 -3.5729966 6.99037 1.6737344 1.9168664 -5.8396072 -3.3745105 -1.4571345 3.973185 3.4465542 -5.3188143 5.2616005 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078837 1.0527058 0.23906723 2.2504826 2.1759374 13.155514 12.069633 -2.3361025 -5.8275046 7.0811357 6.6582236 -1.592915 -0.84872264 3.4923239 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.351645 -6.742078 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.147005	Alpha-D-GalpNAc-(1->3)-D-GlcpNAc is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-D-glucosamine and a N-acetyl-alpha-D-galactosamine.
12522	-0.4492772 1.552571 -1.2406324 -1.6626954 -0.4153185 -3.1220644 -0.91438603 1.8243029 -1.0017798 1.372612 0.30785587 -2.9016552 -0.0794319 -1.6742448 -1.1116443 -2.7817996 1.3250442 -0.7964043 -3.4185305 0.9786666 -1.0907488 -1.7964342 -1.0306416 -2.3041465 -0.28046662 1.1308274 0.98320884 1.7542201 -1.4827439 -3.163041 -1.1343908 -1.4990133 0.9188423 3.4067492 0.912461 1.0515473 -1.29454 2.4424899 1.2324288 3.222548 -1.9133106 0.68125886 -0.020564511 -1.0070335 -4.301236 0.2776402 -0.8016528 1.3650904 -1.157592 1.8762573 0.851291 0.6635852 0.98170996 2.5710738 0.72095597 0.3054721 0.52623016 -0.97302777 -0.38823625 -1.5360243 0.7898563 -1.6864319 1.2535291 1.2689428 -2.098942 0.79520863 1.7692622 0.95130026 0.78473246 0.4697162 1.6832114 2.3216426 -2.7164574 -0.40130043 -0.9588162 -1.562478 -1.2979132 0.11636278 0.7298213 2.3101175 -1.1420157 -2.6191754 -2.0801094 2.0948687 1.5793242 -0.5220108 -0.6416032 1.8809165 0.9365638 -0.31438228 -1.1484106 1.5718153 -0.021846637 1.7895826 -0.5875092 0.023691893 0.58303714 -1.020699 -0.8980136 -0.21942565 0.9416049 -0.3648125 -2.0152595 -1.3065675 -1.0161109 -0.03311553 -0.2881511 -0.6219997 0.08827426 1.457038 -0.640123 0.08810155 -2.1236713 -0.18897133 0.3517079 -0.39787075 1.8782022 1.1583507 0.018304914 2.1356897 0.8743322 -0.08575195 -1.3935862 -0.38084033 -0.050993435 -1.7255633 2.4178822 2.306687 0.18377414 0.7627016 2.7528105 -0.38522303 -1.7482599 1.5308995 1.8767991 -0.26873767 -0.23073664 0.8873347 5.4130282 1.0639423 -0.66497827 -0.8195635 0.08736597 2.232144 3.0420687 -3.642787 -1.834657 2.4159288 -2.4925165 0.76326567 0.7254006 -0.048340634 -2.8309498 0.07926214 0.007435769 0.1790278 3.2776687 2.4173086 3.7624493 -1.3215772 -4.5860724 0.13545717 -0.55231184 -1.9722736 0.85607255 -2.249842 3.753106 1.9613487 -2.3204374 0.63452023 -0.24798384 1.2805313 1.4172933 0.64343894 0.16265725 -0.9641915 3.4889512 2.5141578 -1.843955 -2.7609372 1.7041125 -1.2745136 -2.4330666 0.8712944 2.316543 1.0573151 -2.0607262 0.30018172 0.96761984 2.0037146 3.7761707 2.7647243 0.65645975 -0.9771215 -2.0780134 0.6962878 2.3767009 2.048772 1.1952755 -0.45983756 -2.9709682 -0.6758002 0.4781237 2.4623463 -1.1117193 -1.2409962 1.3017644 1.3067043 1.2761525 1.7163006 0.33095253 1.233336 0.2744971 -1.8584319 2.900936 -0.42656186 -2.564929 -1.4221505 2.4503403 0.36615607 -0.0043685585 1.5308521 -2.7404854 2.260991 -3.796113 0.80127877 -0.80109674 1.0072471 -2.630916 1.1747733 0.087452844 0.29200047 -2.9562225 -1.458472 0.37185565 2.0483947 3.3124933 -0.5794891 -0.6306486 -0.68313754 0.5701697 1.0377861 -1.0122812 0.40053993 0.033724263 -2.5331497 0.8855282 0.4835301 -0.989403 0.45827803 3.2537205 -0.32680064 -2.2705002 1.0545124 0.17429039 1.1512582 2.7243469 -1.4704396 -0.47496092 -2.2981555 0.7947664 -3.2115445 -0.025567155 -0.08971574 0.5697333 0.66445553 0.9793657 0.1513389 1.8228265 -1.7179254 -2.1943135 1.0132492 2.7892768 1.9204832 0.69511193 1.3952667 -1.0314434 -0.65036255 -1.0235884 -0.89158267 -1.9083929 0.2944965 1.0566361 -1.5615302 1.4064748 -0.86118764 0.21519336 -0.12702154 1.7369006 -0.9414474 3.8411772 -1.1328737 1.5345461 -0.46294722 -0.11693987 -2.6513827 1.3983477 0.26002753 2.3405187 2.5443728	Succinamic acid is a dicarboxylic acid monoamide of succinic acid. It has a role as a metabolite. It derives from a succinic acid. It is a conjugate acid of a succinamate.
70697965	4.4044933 8.358965 -2.5378366 -6.4680333 -2.039066 -6.935609 -6.4225945 3.255434 -0.21931064 7.3520966 8.750721 -7.5891776 1.4246846 10.933872 4.201942 -2.2607892 14.089484 -0.58198065 -15.106239 6.151099 -4.3681197 -12.715737 -3.8514051 -4.0560308 -2.7240775 -0.7009828 1.9544276 12.471066 -2.31343 -6.246521 -0.39190605 -2.7144365 1.5479307 8.661798 6.2705555 2.6756468 -0.9948287 8.35652 -0.93118006 -0.02979534 -4.347814 1.6199789 7.0471888 -9.094766 -3.6464462 -4.543235 3.4222503 -2.273034 -2.6943834 8.467308 9.50052 -2.799149 6.98207 6.1649556 1.363841 6.209589 -2.9618435 1.0521073 -3.359754 -2.6447272 6.2857056 -4.7919607 -2.8108172 8.641479 -3.3205981 -2.1177733 4.4237537 6.2407956 1.4885163 1.1351069 -1.5158141 3.162248 -7.9385853 0.94961065 0.67142797 -4.407911 -5.452184 9.457433 8.116779 10.081382 -4.0774107 -6.50261 -2.5735395 7.091199 3.2267556 -5.379762 1.0076094 -3.4594107 12.147036 -4.381215 0.8928272 0.16948137 -2.3369193 3.7437465 -0.7815573 4.280977 3.3741603 1.2763333 -7.516908 -2.6691742 1.9084158 -8.918551 -10.594678 -3.3618524 7.746096 3.6697767 -3.1512764 -10.674233 -1.337686 6.7885485 -8.735646 -1.1977621 -0.6893085 1.4955006 7.512118 -4.124584 1.8476471 -2.9742382 4.3389444 7.6730065 4.398177 -1.6109056 -7.3389173 -3.4780478 10.875565 -11.264629 9.925317 3.565766 -3.375097 7.737423 4.825639 0.27637264 -11.295764 4.4946804 12.1512575 4.226802 0.67014855 0.8110901 9.6936 11.187913 -4.173969 -3.3373132 -1.4618294 4.8326383 8.670794 -8.136691 -7.16099 5.7495313 -9.756122 1.0519761 3.7826004 -1.795536 -13.758657 3.4863648 -0.8111012 -0.76372695 8.755095 5.7167034 5.5850477 -7.8808117 -7.6463246 0.6727256 -5.449006 -5.1655912 0.28888524 -4.1475687 14.396953 6.2616267 -9.996465 -5.2922006 -0.72564995 5.5049486 4.4540935 -1.9475569 1.6748235 -4.6465144 5.291486 5.2196655 -4.7940636 2.872163 4.647364 0.8438838 -8.302583 -0.09026801 7.670979 -1.3901806 -11.728576 4.1946197 1.2560924 4.0121174 9.767853 3.7991767 1.696717 -4.991262 -3.9466436 0.38318622 9.200718 0.69988334 1.6073391 1.497164 -0.82518476 -7.025109 4.5319247 7.9267907 -0.38532645 0.050381817 4.5384846 -1.0349205 5.8670864 6.9458265 -0.830604 7.426862 -2.2183447 -6.420894 5.827238 0.4911526 -5.546387 -0.7664567 2.4781342 -0.8664218 5.2686644 -5.0169873 -5.99424 1.7160082 -7.6619086 -4.093384 2.153957 -0.3761649 1.0488437 -1.0315868 3.6228452 6.3196383 0.9139868 -5.997664 -1.3158144 5.0761237 4.365294 -0.5630193 -1.5194924 -8.407223 -0.4382861 -1.4702309 -6.367952 0.7902626 -3.017721 -5.253023 1.6324615 1.9072971 -3.5163372 -1.4251021 4.7474284 5.4830565 -1.7960134 -0.27105832 -1.2453558 4.553507 7.355748 -6.762961 2.41164 -4.748206 -4.9522142 -5.321049 -5.9726973 2.6131504 -6.360556 -3.172934 1.7130344 -0.28346935 4.003562 -1.3766286 1.5276178 -0.04016435 0.0800767 11.240013 9.182747 -2.9579713 1.3500522 5.80342 0.2943351 -3.0569985 -13.390161 -6.3514714 -4.2351007 4.434162 4.3428316 -7.016454 -4.179144 -0.21291783 9.47222 -0.20565009 4.4290276 -2.588616 15.563661 2.441404 -1.5432485 -11.95705 7.0777063 -3.3635788 2.6744728 9.763427	Platencin A1 methyl ester is a polycyclic cage that is the methyl ester derivative of platencin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A1.
92389	-0.4949673 7.4919086 -1.3604344 -2.9878547 2.305147 -8.355449 -7.760481 2.748595 -2.2983465 0.85767347 6.960593 -5.687275 0.43157667 4.463244 3.0363305 -0.96790534 0.47470012 0.23793107 -9.52281 4.3975434 -5.4474735 -2.9418755 0.20540333 -5.4467087 -1.390008 -0.9212338 -2.2468033 5.846362 -1.1134254 -3.5665846 -1.9418598 -1.8897572 4.4500313 2.8920255 -0.464144 5.62382 1.3343278 2.9649944 0.89773136 0.55952656 -3.9662068 -0.15803206 0.97216785 -3.9226782 -1.5916075 -1.7004187 7.104569 -4.6852913 -1.6673386 1.0536852 7.0164847 0.103478834 3.8896823 3.4532876 -0.82389414 -0.711718 -2.223831 -4.050292 -7.0343046 -0.5841148 0.34948662 1.2755736 -0.25971496 0.41368467 -0.09459819 2.993824 1.0093234 1.7813015 -1.9639814 3.6655557 1.4435675 0.91839063 -1.2884684 1.5129571 -2.6259255 -2.3633864 -1.7498207 5.4067383 8.424944 5.1409197 1.6628454 -5.5530634 -0.79161274 -0.6482197 -1.2064993 -3.3333156 0.020730078 -0.58925587 6.397139 0.51711106 -1.115694 -5.613002 -0.22215593 1.6772861 -0.13366263 2.231709 1.231464 -1.624878 -5.4215517 0.48317415 -0.584491 -1.4953475 -4.8918734 -1.8706119 0.09857786 0.8426552 1.740181 -4.840472 3.7207391 -0.032365173 -4.4523516 -3.9175954 -3.0378625 -1.3529989 5.2688274 -3.043141 0.64656734 0.6746141 0.94900167 4.0642076 3.1681283 -2.7864938 -6.233336 -3.8793638 7.493852 -4.5728383 4.703599 4.5301046 -1.0946877 0.16685209 2.3414855 -2.1352992 -6.618395 3.1723814 4.6334176 4.119259 -0.9511298 -6.675884 1.7830364 3.0951025 1.0098339 -1.0005646 -0.49189422 3.5184643 9.712055 -4.8662343 -0.8088111 4.8813004 -4.337005 0.45160013 8.453269 -4.4576635 -9.592643 -0.78285736 -0.30735588 1.7720354 5.121896 -0.82130086 -1.2012528 -4.229129 -1.0708517 -0.98534065 -5.4486113 -1.3893858 4.520299 -3.670332 10.059018 4.8581867 -4.0916557 -5.4083147 0.5185565 -0.70512724 7.2013936 -4.1262593 5.9027343 -3.7285268 5.8708863 -1.1380115 -5.267332 0.54788804 4.8140564 0.090500444 -4.786232 -3.6257994 3.096225 1.7673588 -6.997804 3.226501 -0.38048804 -0.4725724 6.844854 -0.42764404 -0.9205307 -2.40005 -8.70121 -1.7691301 2.2810178 -2.387543 -1.6805304 -1.8742095 -0.92580557 -9.335358 3.8969998 2.3247712 1.3395216 0.042273626 0.2141554 -2.1556754 5.9687996 3.3256073 -4.5221734 8.021854 1.0701834 4.0874143 4.092576 -0.42542416 -1.8299574 2.5660698 -1.4063702 -2.4658043 3.607473 -8.826019 -5.9467964 -2.4641862 -4.712955 -1.6833264 9.185078 -6.8785563 2.490232 -4.57347 2.2152593 9.546659 2.4260564 -0.38555092 -1.3751202 0.6248944 -2.3751223 0.68667203 1.8478558 1.6185775 1.0583307 -5.93248 -2.4589808 1.9602904 -0.58131427 -2.3533993 5.0300674 0.18026602 -4.675971 3.638352 -0.63327247 6.54805 6.0723286 -2.5502472 -6.2056713 -1.7839124 3.9442623 -5.7109566 2.5025256 -6.5774226 -0.15776053 -2.2199566 -2.6025717 3.4320817 -5.039173 -2.2428353 -2.192687 3.3084276 1.5111595 5.200965 3.8297138 -1.1609089 3.5633752 8.362291 11.2303 -4.8066463 5.4552245 3.9139054 0.7959848 -0.7137176 -7.2658105 -7.922969 -5.827008 5.1547713 3.1504188 -2.0937345 4.8954563 -1.3162836 2.3657532 -2.6094935 4.040903 3.0961409 4.758137 -4.14656 4.900642 -1.8104973 0.5953618 1.5098115 0.41235197 2.444987	Aclonifen is a primary amino compound that is aniline in which the phenyl group has been substituted at positions 2, 3, and 6 by chlorine, phenoxy, and nitro groups, respectively. A protoporphyrinogen oxidase (PPO) inhibitor, it is used as a herbicide against a broad range of weeds in a wide range of crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes, an aromatic ether, a C-nitro compound, a substituted aniline and a primary amino compound.
9870745	5.220167 15.050534 3.1259649 -1.3178203 5.5070868 -18.044926 -2.6111424 11.120093 10.141807 6.7666216 9.23909 -10.15899 -5.3773518 11.007698 5.1100764 -4.652534 2.0733745 -1.5888612 -21.156479 8.4418335 -12.610294 -10.341789 -15.358994 -3.5122342 -11.48518 2.3734047 -3.6829832 8.160923 -1.54849 -9.019716 0.4956457 1.7228653 2.889762 5.176813 14.812191 0.9982893 2.508396 9.212882 1.8442109 -3.8516154 -10.147092 2.870089 -3.6285071 -5.2812133 -8.77986 1.9524015 5.4564023 -0.2911776 -0.66392606 2.26011 14.217819 -4.644966 8.115333 5.6768374 12.010121 -4.2757587 -2.2072904 -3.2784536 -9.466269 -7.0056143 3.32453 -5.3451576 4.7034564 4.859709 -3.4698424 0.45870245 3.1584742 1.1097274 3.6569712 0.17086917 1.2878027 2.9747474 -12.823121 3.2759101 -0.84735894 1.2991891 -12.921165 7.698477 3.0812514 3.2611115 -2.018602 -7.272268 -0.40588912 2.3243842 -2.1471586 0.5239974 12.079447 4.6936154 7.8454995 -6.6760335 -2.7757804 -3.2708495 3.2305524 -2.4882743 -6.920623 0.19971961 10.759364 -1.5371093 4.0607657 -1.0190879 6.707109 3.8852708 -10.504606 0.15292026 1.2933819 -2.7302814 4.338571 -1.9569885 5.430392 11.303019 -10.677788 -1.361991 -2.8428597 -2.5007558 15.264466 -0.057715595 -1.4227959 -1.9672282 12.829511 5.7972026 13.826712 -2.02665 -21.251137 0.9893039 8.402879 -14.019362 19.764635 9.557649 -1.8128014 11.728217 3.6445367 3.3518777 -12.0103245 11.377548 19.658138 2.90258 9.837617 -1.9092398 14.731216 11.263218 2.1382477 -3.0709577 2.1445422 8.366842 17.14276 -9.064156 -2.0658076 19.016434 -14.556055 1.522456 12.219049 2.4414139 -18.577335 -2.0392985 -1.5543315 4.6373262 13.686815 12.886107 12.099493 -5.332529 -4.850225 1.3072786 -15.922539 -3.7602189 4.6143427 -10.324677 21.31691 4.781551 -8.645376 -2.1822019 6.471455 4.661381 10.313351 -7.4511623 0.18937045 -3.6334164 11.005931 2.124374 8.976523 2.1556973 -4.840517 1.2704188 -2.9760375 -5.8952894 6.5605726 -2.6347086 1.0505973 -3.54737 0.44956225 -5.2366676 11.048651 5.9593954 1.3982712 -0.39029574 -6.690853 2.7456303 -0.00683707 -5.9446983 -4.845407 -1.5732899 -4.071063 -6.4115615 8.266956 12.307456 6.1688533 4.869301 0.2592835 -4.1398892 9.467755 10.56564 1.4399731 1.760553 -2.5361319 7.17529 -4.1784987 7.072962 2.4342897 6.883818 7.7458797 -2.157931 -3.1912117 -13.837154 -4.7013717 3.6781986 -5.8085165 -10.4091 -2.421515 -4.99848 3.207146 -4.6219215 -1.8076373 8.173022 0.4065608 -0.59930235 -1.2403563 -0.49264377 10.980661 -4.038485 -2.4370294 -4.2093654 2.8113608 -5.01306 -3.8015523 -3.7275584 9.234747 -0.5189941 0.84040624 -3.601214 0.5671942 -3.930208 5.159902 4.732238 5.0510054 0.5165921 2.205067 9.143491 -2.2857404 -14.317163 -4.588431 -1.8918376 -3.2319946 -2.5556479 1.0549254 0.9737297 3.8338153 -4.310292 0.8542659 2.4195926 1.5374321 -0.94856286 0.868055 6.535957 8.390833 -5.070442 16.354702 5.0152555 3.8830862 -10.18684 -0.008624069 5.1525445 6.491186 -8.438011 -5.5487704 -1.0656098 6.025424 -10.527935 -0.26632452 -8.098737 2.213394 -4.4591174 6.6460876 -0.6224468 8.076648 -6.220966 3.2606864 -7.422982 -6.047371 4.6111894 2.0393808 4.7160525	ATP(3-) is a ribonucleoside triphosphate oxoanion that is the trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is a conjugate acid of an ATP(4-).
38521	4.2557254 3.5363705 -3.5821872 -0.5039833 -1.2777317 -0.5870708 -6.3588424 0.72592 -3.2731967 5.938962 4.1600018 -5.778198 -0.7628346 0.28888816 -1.0746082 -1.2559595 5.0744123 -0.93009615 -6.0267315 2.4612422 -1.7390492 -1.1816108 -6.9683537 -0.55668545 -3.9103866 2.1194615 -1.0973178 6.793844 -1.082724 -3.7943132 2.6563115 0.65430987 0.01061216 4.2265134 6.200499 -3.4487364 -2.2588906 0.90652144 0.538187 -0.35172468 -6.07905 2.3924375 4.317462 0.35313705 -2.6899614 -2.0725527 0.189796 -1.8092929 -4.5269194 2.4326458 2.057721 -1.6971344 0.24326615 -0.27088982 0.41913956 4.2318416 -1.3843846 2.8378918 -2.1497195 -1.0085208 4.7305236 -4.879397 -0.010159165 5.981367 -0.61776483 0.76279366 2.2402234 2.8673098 0.86904585 -1.6508876 -0.19755577 0.6539786 -3.6090121 -0.96486574 2.3001564 -1.332356 0.24459201 6.429618 1.9151427 5.2742324 -4.94276 -2.5236597 -2.7237961 6.469657 1.6936907 -4.049664 1.6055192 -1.9145545 8.409899 -2.8411584 1.0531591 -0.4860588 -4.0476084 1.5436815 -3.2119226 2.8211722 -2.367021 -3.1407323 -1.2301441 0.72710913 2.4297605 -3.4628193 -4.623383 0.012985878 4.8631487 1.9480315 -0.40979984 -2.3595586 -2.6133308 4.1332793 -2.346812 2.6854744 1.2420187 1.2436416 8.02375 -3.2651596 0.5820151 -0.794412 3.4812078 4.7324977 -0.47640023 1.433281 -3.4308028 -0.53181416 2.483141 -5.7001247 5.5235085 4.376054 0.7678396 3.875133 2.0425482 1.2413521 -5.711749 5.441451 4.955082 -1.1537805 1.8592336 1.7659578 4.677999 2.454082 0.82065177 -1.7735522 2.4538136 3.3345401 0.9676964 -2.6113598 -4.47819 7.2288575 -3.5033872 0.071217805 -1.5219094 1.6204116 -0.36058593 0.7140985 1.0639853 0.13990578 3.9003937 3.4727285 3.9276862 -2.025318 -3.6520865 -1.9693907 -4.2107873 -3.3877208 -1.3141022 -2.6943588 8.537874 3.2259252 -1.4772449 -2.5280259 -2.8205173 1.4760556 1.703857 -1.1068258 -1.7615497 -0.7867495 -0.16642888 2.5334013 -3.6165223 -2.2421362 -1.3356762 -0.12521651 -5.305978 0.063259035 3.9629834 2.24423 1.1119767 -2.151096 1.4656317 1.6176196 6.258356 3.3477993 2.3985581 -0.471541 -2.8711839 2.303765 2.8994691 -0.85632986 2.982832 1.0965595 0.7031553 -0.6051723 0.7785931 5.5447974 2.719227 0.6653863 2.4246562 0.66234607 -0.047774702 3.8708885 0.5931752 -1.618677 -1.1194998 -3.775524 2.6190577 1.4285456 1.0318176 -3.5800152 0.37405843 2.3651323 3.7854738 -4.983285 -2.1155646 -0.5461919 -3.1279423 -1.5025339 -3.7213602 -3.1364214 -2.4232993 3.746092 -3.7373283 -1.970796 1.232904 1.8270972 0.6909675 4.0146422 2.4514637 1.1542127 -1.2557244 -4.860393 -0.61500114 -2.512934 -4.696032 1.8642625 -2.9452312 -2.0316465 2.8459425 0.716883 -1.8966322 -0.38745317 4.383147 0.008788839 0.73053336 4.2072983 0.45925173 6.2255907 1.8683934 -5.4680324 -0.8710286 -2.5131829 -3.7776124 0.636522 -1.6643126 0.000390023 -0.70381343 -2.9734333 -0.62156904 0.24014594 4.61879 2.6307254 -2.9045615 -0.1053749 -0.6054579 2.183166 4.811789 -1.395103 -1.2697613 -0.2602717 -2.6304572 -0.96657336 -3.6418893 -5.57744 -1.3951999 0.2727855 1.8232906 -5.150857 -4.577004 -2.7796507 2.6819172 0.9217981 2.215134 -2.5098007 4.8231187 0.8831645 0.3585193 -6.6295447 1.7378597 -1.2318068 -0.52534693 4.473414	Guanadrel is a spiroketal resulting from the formal condensation of the keto group of cyclohexanone with the hydroxy groups of 1-(2,3-dihydroxypropyl)guanidine. A postganglionic adrenergic blocking agent formerly used (generally as the sulfate salt) for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an antihypertensive agent and an adrenergic antagonist. It is a member of guanidines and a spiroketal. It is a conjugate base of a guanadrel(1+).
24892748	0.6810735 9.803581 -0.16086607 -9.716882 -2.3699012 -16.39009 0.23418225 7.514874 3.7098067 11.087994 7.854387 -10.215975 1.1955985 7.254568 5.6858697 -8.582376 7.032565 -3.5065784 -25.936285 3.216556 -6.288253 -15.359082 -13.314955 -13.488691 -11.346717 0.13538149 4.4912157 22.469494 -6.190569 -10.96875 -0.6565147 -0.857756 3.2382603 9.31123 21.257116 6.971276 -1.7610457 12.162976 -0.05446337 -0.87537724 -0.5642612 0.10532686 -2.9248343 -9.781247 -14.796389 3.6236649 1.352022 5.233486 -0.79960424 15.292572 15.010011 -6.27188 13.857371 11.093373 16.004066 -5.954369 -4.165206 1.4878334 -5.29427 -11.320865 7.1936727 -12.169246 6.4561386 18.101511 -7.7767725 5.635111 6.3707414 -2.9467266 9.590492 -2.7546551 6.197738 8.358944 -22.472961 6.661663 -3.3578062 -0.5703571 -18.571045 10.815522 4.4862366 -1.9736373 -12.876228 -4.032692 -6.0997877 6.1156864 3.738554 -2.908181 9.945247 0.036759004 15.595722 -5.2302465 -3.1192331 3.3110194 11.1851845 3.0193481 -3.766864 -0.8738755 13.385298 -0.25900263 6.7359357 -1.8756912 11.728118 3.1260095 -15.804426 -5.839972 -3.1688542 5.3306627 -2.331132 -1.0870728 7.8168507 12.876833 -12.107779 2.835279 -12.415458 -1.6388513 6.711671 -8.387694 -6.4871 6.481035 12.086233 17.238632 15.827222 4.8033533 -3.7874944 3.9973357 5.747555 -27.139496 22.10218 17.412424 -8.725156 15.962238 10.071042 1.2083268 -19.847145 16.998283 22.725319 -1.7663208 4.5651593 3.4952154 31.990314 16.546108 -10.905044 -0.56585515 -1.3796072 11.883155 20.76663 -31.111542 -6.4009876 17.409521 -23.640974 3.9967506 1.2101982 1.592155 -25.171007 9.639134 3.8717766 1.8218272 17.751215 21.47512 28.623932 -9.42034 -24.466745 4.651799 -13.224644 -10.963718 6.686869 -4.463694 19.288858 15.203905 -16.014036 2.6105032 10.843784 20.443703 4.564868 2.2388093 -9.023261 -6.3944893 25.370275 18.194567 -7.223348 -9.709823 -4.8947916 1.4146218 -12.973224 -0.09288103 11.544231 3.3655314 -2.2778742 -3.0674622 3.2244718 2.6243176 6.386855 19.698473 6.2704105 -3.2764902 0.6272318 6.290861 9.352279 1.1303039 1.188573 5.7943993 -5.4716454 -1.4691231 10.527918 15.028529 3.23417 -2.1120174 1.8641765 -3.434175 5.374435 7.9025855 -4.446495 1.3592919 -4.303762 -10.436714 0.041340493 3.044944 0.20732811 1.5427977 14.883539 -3.7925413 -4.128131 7.8684535 -9.21717 10.460663 -17.29827 -0.46491787 -10.573997 5.4739704 0.24780887 6.736472 1.315476 5.8188076 -5.6184187 -6.2591314 2.9217641 1.1224167 12.141514 -7.410752 -12.865317 -11.846489 -1.8718845 5.159951 1.3226225 -7.4242225 5.2985234 3.9073973 -1.1526209 -5.004748 -5.0752683 6.8526773 6.6240487 1.4317346 0.47337958 4.9814982 4.2818847 1.9890445 5.044574 -15.633908 -6.3940516 0.025704905 -4.7159963 -13.379679 -4.2408113 -1.8854305 5.638722 4.7563467 8.634772 5.9100795 10.270938 -5.8196096 -4.5873294 -1.9495717 6.940087 -0.12859154 11.898421 15.747208 -2.9768972 -6.208676 8.01472 3.6178536 -9.259187 6.841452 -7.3668966 -2.0241249 12.736619 -8.477828 -3.2319183 -4.7745996 16.483555 7.8022337 12.902488 -1.5932949 14.829456 -2.1308177 1.3229415 -16.863409 -1.7547586 4.946992 8.12125 6.7957273	N-acetyl-D-glucosaminyldiphosphodolichol is a glucosaminylphosphodolichol. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a N-acetyl-D-glucosaminyldiphosphodolichol(2-).
56601654	6.0288534 14.859319 4.237279 -5.0417447 -7.4095564 -28.299236 -2.968951 -2.7442608 21.466282 15.398183 10.717679 -15.036955 -16.368944 26.274933 12.102465 -1.9181398 26.162275 -14.492179 -42.219746 19.279152 -9.0154505 -35.36372 -22.932314 -3.3378074 -23.477724 6.653046 1.7167547 26.389635 3.393565 -16.103676 7.483493 0.28572547 0.9370649 18.755404 36.60983 -3.1768339 -8.069395 19.005493 -5.669222 -2.4907157 -24.065744 12.702567 17.07061 -5.3454356 -6.8437743 -2.215216 -0.5062755 8.0819435 -4.1895676 31.477968 17.271969 -14.655434 18.237816 1.3327017 21.603636 14.154717 -6.693242 22.758581 -7.8899508 -3.3052983 15.712879 -18.587212 -4.5898485 27.056181 -13.663659 -7.519639 8.967955 10.248464 1.3995548 -16.772928 -9.229928 7.1706796 -23.056911 4.9156117 8.043517 -12.824329 -22.102568 28.941614 4.313069 9.351932 -14.498419 -10.282686 -7.9807935 12.93135 8.53599 -8.944706 15.318955 -4.69545 23.324625 -8.954125 5.5675197 -3.4842286 -6.129962 5.0179195 -2.9973006 0.7592186 12.534821 9.94112 -7.550414 -10.768182 14.71914 -15.584935 -24.057299 1.9252166 19.938606 15.028985 -8.89285 -12.274168 -2.714271 17.410652 -19.898346 16.087423 10.759157 -4.790548 29.98947 -19.362103 -5.6819725 3.297538 21.284521 21.197273 16.387228 9.2606735 -18.72412 -7.2365017 19.241343 -42.109867 29.3763 14.521983 -20.769846 20.501131 0.18930697 6.057478 -26.700275 21.932028 40.04856 13.821723 11.966331 -1.072948 31.02097 28.279505 -18.525799 1.2225627 5.723884 8.247728 30.30542 -19.933449 -20.03111 25.218683 -21.430092 2.2989464 4.7649918 3.2929919 -20.744617 8.066352 6.9737797 7.261568 28.934124 19.302868 34.576714 -12.968591 -28.840492 4.072803 -15.29381 -4.9404974 -9.281273 -1.077136 49.608864 13.153576 -23.959494 -6.1589904 15.366312 24.356907 9.657425 -1.0181086 -8.211089 -3.086977 11.861862 22.66305 -7.1509485 1.200453 -20.67478 7.818421 -23.979692 -0.92243725 7.773039 -4.3114643 -3.4263642 -7.5827227 6.4225917 -0.30347764 16.94444 13.482635 7.466573 1.2962618 9.664774 9.57911 12.172588 -0.82111615 4.584598 7.8428864 6.395194 2.938279 12.796499 28.54133 11.619236 3.9765592 5.7647123 1.002197 4.669736 18.795507 3.1350484 -4.315425 -20.550995 -16.309319 -3.6666105 12.655345 -1.0484297 -0.9571752 8.230367 -3.9248598 4.578152 -11.047631 -7.3093605 12.632818 -3.8894162 -24.828491 -15.85178 8.2959585 9.738889 13.425389 1.9657183 6.0243626 8.369129 -2.296545 -1.7400998 5.3063807 19.395353 -0.77103364 -22.000225 -21.46358 -11.650748 -0.20291941 -8.944263 2.2818773 3.466444 0.67677516 -0.07749483 0.360429 -8.02375 -11.322789 4.2480044 5.556193 -14.332401 8.106509 10.06287 22.906595 5.1430078 -24.34794 -4.5661674 6.57771 -21.174002 -4.7825193 -3.1558466 -1.4686745 -2.1079712 -12.03376 11.941618 5.013225 17.244873 -6.7968264 3.8457537 -2.1426685 -4.070773 15.340108 28.325848 17.725595 -4.099967 -4.81568 5.6337624 1.8887243 -11.991222 -9.554081 0.822011 1.4148637 10.401668 -17.97309 -22.147264 -6.895316 26.822458 10.968815 12.307506 -10.004423 42.07103 5.256507 -0.8208131 -35.988747 0.4083001 -10.511178 14.035338 13.345459	Clethroidoside B is a triterpenoid saponin that is barringtogenol C which is acetylated at position 28 and attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is an acetate ester, a pentacyclic triterpenoid, a trisaccharide derivative, a triterpenoid saponin and a triol. It derives from a barringtogenol C. It derives from a hydride of an oleanane.
161178	7.180497 3.2385626 -0.9577467 -1.183198 -3.0235832 -1.8673373 -6.1280775 -0.3894361 0.36505845 7.665355 5.8026924 -3.928636 -1.3985175 7.7979283 1.8351965 1.8072252 9.332682 -0.8681145 -4.2185063 4.584204 -5.1135454 -5.5329685 -7.9795136 0.5064898 -6.586686 2.444547 0.5960391 11.809819 0.0072566066 -4.328355 2.083676 2.5981727 -1.7565024 4.297459 8.771735 -2.6704192 -0.27053687 3.5942988 -3.94977 -1.138634 -5.089652 2.585803 12.026419 -0.5487135 0.7835486 -2.2775683 2.6824262 -3.0238018 -3.3947313 3.5262666 5.478722 -4.3822064 3.683158 -2.6768847 0.39960575 6.969851 0.64417636 5.9541245 -1.9592109 0.69824636 7.3336186 -6.0065765 -3.3457215 8.983516 -2.2198048 -2.7915533 0.8005765 3.860624 2.3662431 -3.0407946 -5.591454 1.4509667 -2.8704247 -0.8941568 4.9861484 -4.82911 0.87588704 7.9313664 3.0556011 3.385038 -3.166096 -1.6895424 -0.56581444 7.198151 3.0059564 -7.5888405 3.6546488 -5.0640497 10.290293 -4.2771807 5.1337976 -2.0354214 -3.348123 2.5294137 -2.1743155 5.4916105 -3.1205935 -0.22877836 -4.5254874 -1.4589839 -0.04744269 -8.723933 -6.6180167 1.3097713 5.7778215 4.092541 -6.2790775 -7.731619 -5.6219983 6.3185563 -6.6243854 2.4548984 5.6076336 0.82470334 7.0774827 -4.965302 0.22116342 -1.4985199 4.61657 5.9774957 1.3543613 2.7536905 -2.9476922 -2.2322226 6.9532633 -8.334132 7.4560833 1.9613922 -2.9156272 7.5996637 2.3754013 2.2483716 -8.376326 2.3134427 6.500768 2.2561853 5.2575707 2.9303815 4.3114324 5.62654 -3.0763817 0.7219022 1.8600274 4.084177 -1.0799901 -2.8717015 -4.7940826 5.1144476 -2.4390445 1.2530665 -4.015426 -1.534573 -3.284759 1.5454378 3.4529471 -2.0237975 3.2329812 2.826377 4.2275515 -3.0078657 -4.279337 0.46193308 -6.307665 -3.176827 -9.67328 -2.3975728 6.229092 1.9744809 -3.649375 -3.1692183 -1.9775757 2.1345017 1.1929096 0.39898086 -1.8473351 -1.533232 -2.9831452 5.3208113 -2.0615046 3.3244116 -1.8385451 5.404408 -5.9571376 -0.3283666 5.6156406 -0.47107685 -1.442094 -0.5461423 0.8480613 2.461215 6.276717 4.972251 3.9752452 -5.4037094 1.2283543 1.4980778 5.0194383 -0.60302347 1.7830102 3.6504507 4.843892 0.38858286 4.733043 6.0438833 4.37624 5.3796587 2.8020513 -0.156458 0.39104697 6.049299 -0.5707282 -1.5264196 -4.3068795 -4.9564567 2.8347132 1.5173297 1.0415046 -5.165119 -2.4505894 0.800306 6.2152615 -6.1462417 -2.641733 -2.2876391 2.814082 -6.2102127 -3.0134478 -0.50643003 0.29569072 5.730078 -2.8181689 -1.5927154 4.8914094 -0.86890316 1.6568433 4.1839685 1.6575438 1.3126988 0.2290354 -7.8148937 -4.8901763 -2.2702963 -4.1420503 2.1432388 -6.6771536 -1.0984797 -0.41054356 4.9761753 -3.0021226 -4.786641 1.9820687 1.4736801 0.19564153 2.5567055 -0.025635123 7.309239 4.7126727 -4.040746 1.1511605 -0.21133474 -6.890937 3.6151605 -4.882778 -0.2386681 -5.7898498 -5.0647554 0.21713217 -3.985801 5.0056977 1.1051091 -0.7057153 -0.90241235 -4.7278194 5.209366 6.3734207 -3.8362243 -2.399658 -1.6070826 -2.9444668 -6.328842 -7.4589596 -4.476243 -0.3468771 1.4340982 -0.6724392 -6.454694 -9.714474 -1.8295281 7.0109553 3.822337 1.4131789 -0.9622521 8.848744 1.3964628 -2.9752598 -7.957693 2.0430102 -3.4513636 -0.4135342 4.8913145	Androst-16-ene is a steroid comprising androstane having a C=C double bond at the 16(17)-position. It derives from a hydride of an androstane.
644065	4.6191096 20.697096 3.6428092 -5.637785 6.1067033 -25.055733 -2.2638419 14.10611 6.310443 12.272082 13.746254 -13.970371 -1.8712637 9.686697 5.8859124 -6.8466015 7.423776 -2.2043767 -33.897346 15.160817 -19.82751 -18.55556 -18.9235 -14.971049 -16.477436 5.4780116 4.3476076 17.6313 -6.5130973 -13.811185 0.49322742 -0.039962478 2.8038201 15.715454 19.15476 7.7928715 3.7937624 17.658642 -0.14727893 2.629792 -12.702583 2.3516395 -5.541825 -7.939478 -18.815723 -0.5430927 7.9996367 0.28396213 -1.7208622 10.874417 19.946074 -0.3490675 11.582089 10.311276 17.858404 -4.033937 3.487403 0.13710412 -8.229838 -13.764392 4.660496 -12.390571 12.674349 16.318823 -6.5338964 -1.0614543 7.1748323 2.4559891 4.4831333 4.572722 0.69852215 9.236684 -21.401094 8.773431 -0.94340634 2.579589 -18.289276 9.367319 5.6111584 7.3981166 -8.623494 -9.184739 -1.3247862 8.985983 2.4529338 -4.273755 12.402407 6.348423 16.40347 -9.786845 -5.5719204 -3.2776718 6.493283 4.3218765 -6.150804 0.78103125 14.041882 -2.2962797 4.856637 2.312648 10.341786 7.8360825 -11.860032 -2.7612228 0.32297996 -3.6743708 0.19268027 0.904374 6.216594 20.791384 -17.796177 -6.0933843 -11.806155 -2.3181105 13.632401 -3.1772387 -3.046729 2.50139 12.313815 12.710907 15.466122 -1.0379472 -25.282104 -0.25466573 10.306478 -20.038048 28.770735 15.030506 -5.2132077 19.652164 12.879577 1.9488497 -18.382513 19.1478 26.64475 -0.16586779 6.4197426 0.42744657 27.1911 16.343779 -1.6662314 -5.8902125 3.4994059 16.512192 27.216326 -22.392694 -6.499478 25.203188 -23.350359 4.1423407 16.052559 -0.23753059 -24.44475 4.907528 -7.0335016 5.6523724 20.131165 20.545902 22.902 -12.580019 -13.557327 0.9040905 -21.616274 -9.846131 7.5280933 -11.400348 31.06875 10.784506 -14.696287 -2.8746886 5.824823 12.168284 13.125565 -6.595663 1.0539012 -6.2333794 24.167488 9.860034 -2.0368385 -4.04425 1.3539311 -3.4419224 -7.1797047 -1.7380941 15.349963 1.6698483 -2.2086954 -3.9321213 3.150309 -1.6144261 16.307497 11.48499 4.0830317 -5.4178443 -4.3711863 7.552718 3.2722545 -3.6500137 -2.8958917 -2.3731766 -7.444266 -10.087446 12.389991 16.08474 3.0322037 4.01358 2.5412562 -3.8611813 12.398262 13.239647 6.0471153 4.342313 -0.5369145 4.783385 0.71695733 12.844746 -5.6332088 9.135285 12.242427 -1.2960128 -3.6238382 -9.002722 -7.158403 8.639798 -15.741262 -10.305333 -5.9664836 2.7510457 1.5785174 -1.8852667 0.37444687 12.986946 -6.9685407 -5.135591 0.031052738 1.3370904 16.818872 -3.6051457 -3.7343638 -5.957639 5.5846205 1.3287636 -1.1259656 -5.1160016 13.145204 -2.5147245 0.062063262 -8.983164 -4.0470295 -2.474305 14.508699 8.586031 5.056596 1.3634993 -3.0238104 8.100605 4.5176945 -19.95152 -4.5338306 -1.2876707 -3.1406286 -9.410977 -4.3853736 -2.2326229 6.121836 -3.0720742 9.559023 3.1238012 8.688311 -6.7499127 0.7928227 5.862592 11.765915 -2.599942 23.521967 5.4196925 -3.2291574 -13.267262 -0.7922499 2.006498 1.216687 -5.9186897 -7.364595 2.0135417 12.580002 -10.4687195 -0.67948616 -5.970814 9.061464 -6.19957 14.081265 -4.7885 15.616712 -7.6133585 1.5210948 -18.698492 -3.5755286 8.422994 6.661953 7.214017	3-hydroxybutanoyl-CoA is a hydroxybutanoyl-CoA having 3-hydroxybutanoyl as the S-acyl component. It has a role as a mouse metabolite. It is a 3-hydroxyacyl-CoA and a hydroxybutanoyl-CoA. It derives from a butyryl-CoA and a 3-hydroxybutyric acid. It is a conjugate acid of a 3-hydroxybutanoyl-CoA(4-).
5277135	-3.4235034 6.5390916 -3.6397905 -4.6788406 -1.6636375 -7.822152 -9.483165 2.6300883 -1.3796763 -0.14603476 7.0911922 -11.647394 -1.3851472 13.650604 2.973306 -1.8104331 5.8330674 -0.060828872 -16.523218 7.97886 -8.629892 -5.2767706 -0.57832575 -9.249724 -1.5776684 -1.2373028 -0.28545964 10.21859 -1.4390992 -4.8830767 0.95861155 -3.1254497 5.5803013 7.615489 2.6940198 6.889732 3.351461 4.2310677 -1.5588452 -0.30880007 -2.7223043 1.6213648 0.900306 -9.27437 -4.071414 -3.893217 7.8924537 -3.6717527 0.6724107 5.618598 7.9373784 0.2170622 4.966834 6.227389 -1.0032159 0.23851845 -2.0728197 -6.7348814 -6.1786046 -4.2717357 -1.8367633 -2.629873 1.0790391 6.1401215 -3.2400553 1.5396146 2.6301348 4.053391 -0.3717414 4.459365 -0.09942431 5.0124273 -3.648231 -2.0108569 -3.575553 -2.644027 -4.9084487 10.128568 11.464072 10.877236 0.8669857 -5.0375447 0.039374888 2.0768807 0.8914067 -2.872724 0.98475266 0.36984414 14.256406 -3.8621235 -4.027142 -6.6884527 1.0965104 0.35142624 0.78534544 5.1365957 1.2069987 1.7124647 -7.8829966 1.5210193 -0.104392365 -5.7403107 -8.802402 -3.8069744 3.5011148 1.1859151 1.3421589 -2.9633365 0.78995097 3.0419087 -2.873223 -5.1402287 -6.0009055 -3.3762708 6.1613073 -5.542538 3.7706947 3.924534 2.1986003 8.620834 5.558 -2.8312535 -8.341051 -0.54347646 6.785005 -7.9502497 9.884008 7.869188 -1.4593476 2.847012 9.708011 0.11373364 -13.228933 5.5652475 13.122855 4.6528616 -1.678388 -3.434207 7.5400224 8.586873 -4.6742716 -0.7878626 -2.198482 5.207586 11.992364 -13.555368 -4.188803 4.2234163 -8.598357 2.0331082 8.174256 -4.9115167 -16.55604 4.1114874 -1.9229203 0.06942887 9.404055 2.7935476 2.9217286 -9.10023 -4.574031 -2.0896814 -6.1243277 -5.9135914 6.325231 -6.9995956 14.295332 4.9739156 -4.7326155 -1.8917391 -1.0082172 1.6308702 10.79203 -2.7574046 3.6206124 -4.836856 7.320467 2.7643557 -6.798107 -1.9477421 9.221172 -1.4624767 -5.645198 -2.4753146 8.505983 -0.7193488 -7.799128 5.8253274 0.93547034 2.7487156 9.340859 0.3056556 -0.41254583 -3.6428156 -5.0626974 -3.3243454 2.2772467 -2.3052833 -1.9717827 -0.9395048 2.4718025 -7.4390416 2.6115837 4.0946755 -0.72995776 1.995564 0.20311855 -3.969181 8.401517 2.9257653 -2.5681124 8.110597 2.3500905 2.7509508 6.2119217 2.1452985 -4.5530725 4.664154 -0.6452278 -3.7445683 3.1212575 -9.096126 -9.525539 -0.5835061 -10.341902 -0.97207063 6.3011107 -3.5813408 1.4664968 -3.990255 4.365518 12.18105 0.04802501 -4.0079865 -1.2212319 0.77331394 -0.009820066 2.1365318 -0.06247425 0.9042566 0.07801053 -7.3588104 -4.1606226 1.8486841 1.4909621 -2.274478 5.3010664 1.9296124 -7.011138 1.3353097 4.2839255 6.6828046 6.2377663 -1.6203268 -6.834978 -2.522933 5.4961047 -6.894309 2.9837072 -7.576175 -2.1190505 -5.5097523 -5.7112856 7.0321965 -7.757117 -0.8997259 -0.39728183 0.54749143 0.47837678 2.5495918 5.5446367 -3.450348 1.7541372 10.628239 15.603299 -3.7067254 3.9074965 4.70229 -1.1855319 -2.1534157 -10.942299 -5.78828 -7.359837 8.073428 6.476631 -3.4483109 3.4910543 -0.7749382 5.6954355 -0.961847 4.8109093 2.0493534 10.962474 -8.198397 2.7309527 -7.878769 0.7047478 2.6731665 2.0676332 7.111632	Elvitegravir is a quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as a HIV-1 integrase inhibitor. It is a quinolinemonocarboxylic acid, an organofluorine compound, an aromatic ether, a quinolone and a member of monochlorobenzenes.
16441	2.6532722 2.9628499 -2.0784738 -1.6651224 -2.5891736 -1.0465711 -4.054031 0.7998689 -1.3823481 4.8487206 1.9346459 -1.1696675 1.5024537 6.1016397 1.01766 -0.027438655 5.280506 -1.1117666 -2.1319532 2.5534186 -2.6520035 -3.341256 -5.6384864 -2.0877714 -3.8296056 -0.6199631 1.2826899 6.8423142 -0.14019491 -1.4395632 -0.2329543 0.36358613 -0.382361 1.4626409 4.792083 0.84588134 1.1107907 2.116502 -1.6452212 0.66796124 -1.5115025 0.36308601 5.594763 1.1268734 0.611567 -0.9945972 2.1979706 -2.7918715 -1.7394695 1.1858131 3.6643925 -2.339345 2.6652257 -0.20711482 1.3444777 2.3419027 -0.90609914 1.5519952 -0.40268564 0.55337 1.7694318 -1.1044269 -1.8644503 4.0515633 -1.4294842 1.6960686 0.20894912 0.31506342 2.3133037 -1.4074967 0.8908984 3.0931993 -1.4959035 -1.003599 0.7861896 -2.0066288 -3.0608306 3.200199 2.9492884 2.3526323 -3.2858238 -1.5257306 0.9588856 2.9508083 1.6008718 -3.1090488 1.069967 -2.4722018 5.515258 -1.8252662 -0.54994214 0.76910985 -0.14553317 2.309087 -2.064748 0.6574402 -0.08035956 -1.7363174 -1.8545922 -1.0485563 1.9960039 -4.324897 -4.3265862 -1.4617519 0.93710864 0.698352 -3.5586772 -2.8059256 -0.079312354 2.012765 -2.5522904 -0.36145663 -0.48670793 0.93867886 0.8734324 -2.8952181 0.018297441 0.117592394 2.7537246 3.3452237 1.1470308 0.71625465 0.32018214 -1.1790677 2.4424694 -5.422965 3.880766 1.1749994 -1.7178206 2.3862972 2.2531428 0.8628486 -5.726364 1.7478538 4.039669 1.0574583 1.1066427 0.5798075 4.2264633 3.3670037 -1.9778652 -0.15151335 -0.14126298 3.6998236 0.3305127 -4.128383 -0.7933039 1.948704 -3.524655 0.75148517 -1.7808146 -0.9778479 -3.2336812 1.2740186 2.8815746 -1.9495393 1.7303491 2.6860332 2.3512552 -1.4410762 -3.4247606 2.1085937 -1.722914 -2.4940958 -3.0324097 -0.9784803 0.32893625 1.329791 -1.3857316 -0.963244 -1.4821563 0.7954618 0.8292663 0.5892291 -0.8544456 -1.0829117 -0.16857497 2.3430998 0.514588 1.1385386 1.6681502 1.6033198 -1.7019248 -1.3291812 2.6356075 -1.7497487 -3.3870928 -0.12069973 0.13975668 0.3787512 3.3457258 2.5487683 2.5250022 -1.3954595 -0.5372624 0.5234676 2.6741521 -0.5463084 1.0739377 2.0907629 0.61275315 -1.9130858 2.608053 2.7812274 0.43423945 1.6267043 1.2099732 -0.5706635 1.5553045 2.9098935 0.21728493 1.1552827 -1.1447793 -2.1123123 1.0610039 -0.095799536 0.6486548 -2.4954226 0.0979248 -0.41479096 1.8874402 1.5359842 -1.948185 0.69670117 -0.799533 -0.7240055 -0.41340542 0.58287466 -0.76174647 1.2958468 -1.3125528 -0.7905798 3.5345738 -2.8289347 2.3810177 1.7426871 -0.08240253 -0.63054854 0.43191963 -3.025132 -1.7484868 -1.0461416 -0.73782754 -0.8716397 -2.1538625 0.13010854 -0.12348813 2.331932 -0.8600813 -0.89902186 0.5322058 2.1977735 1.1815555 0.62963164 0.05114484 1.0702976 3.496963 -2.8606498 1.6253104 -0.1261647 -3.0175323 -0.658783 -2.742432 -2.6843758 -5.421699 -0.8644134 1.51473 0.24907991 2.009601 0.76974946 -2.063481 0.022668123 -0.829566 3.3935168 0.9054164 -3.539327 0.19864643 0.87266815 -0.6772348 -2.2786775 -7.0629563 -0.49043462 -2.3009932 1.0917158 -0.030869931 -4.6237884 -3.1923044 -0.63576585 2.6580234 1.9203323 0.9980111 -0.087457955 3.9903069 1.7541507 -1.5876818 -3.862576 0.96242565 -0.6470871 -0.19175835 2.4145937	Perillyl aldehyde is an aldehyde that is cyclohex-1-ene-1-carbaldehyde substituted by a prop-1-en-2-yl group at position 4. It has a role as a mouse metabolite, a human metabolite and a volatile oil component. It is an olefinic compound and an aldehyde.
3083907	3.796339 8.894686 -5.2706285 -0.9847866 -2.774905 -8.499184 -12.481282 0.58674663 2.1388612 5.2070665 4.225514 -5.9208765 -2.576678 14.441917 1.0720614 1.3390515 9.996875 1.8069842 -5.272672 6.700165 -4.6137137 -1.7193825 -10.253014 -3.7126992 -4.689841 -1.2569505 -0.8745531 12.505934 -3.0028744 -4.537267 1.5449172 -2.9371462 1.8506883 5.3047724 5.5856986 -1.2114265 1.8166603 2.813204 -6.5991206 -2.3374107 -4.9635777 4.050536 10.684561 0.21532415 -1.7794267 -6.3752127 6.1693597 -4.6599655 -1.9964001 -0.15082277 7.254077 -6.211676 3.945857 -0.048199706 -3.523113 1.7632315 -2.0644505 0.6727861 -5.1199317 -1.0521741 4.630647 -2.5451746 -6.735014 8.047851 -1.2580737 -2.4720297 -0.82630444 4.260612 -1.119962 0.8997408 -2.5002813 1.8958918 0.37358707 -0.63208246 4.308525 -5.081697 -4.109257 11.124938 8.688422 8.320666 0.396595 -3.8962607 0.92105573 7.535822 -1.3222097 -5.8014393 3.925009 -4.281262 13.856489 -8.026406 -0.39044777 -3.5681818 -1.9534937 0.9710516 -6.6729784 5.1996446 -3.1019409 -0.5157324 -7.352693 -0.54247445 -2.0712724 -7.5434856 -9.300628 0.9542731 7.346248 3.9269345 -0.780671 -8.387731 -4.767996 6.8045235 -2.3871853 -1.2965461 1.243808 -2.2540138 12.27678 -6.0343456 -0.44024125 0.6771824 6.664947 6.2377977 1.0015748 0.40619606 -5.521046 -0.27937856 10.840859 -10.511745 10.256631 6.021389 -1.2663317 6.6260595 3.4180334 0.44949082 -10.446249 4.1686773 12.840649 4.190833 4.6922646 1.8162131 2.8149936 9.124 -2.3760285 0.16121197 3.1101322 3.19775 5.6191816 -1.1778859 -6.171846 7.3259377 -4.5473003 1.433709 5.208595 -4.6385794 -8.691201 0.37201282 0.7959969 -1.9522887 4.2516 3.0313785 4.023319 -4.2290125 -6.743809 -0.039023817 -11.084701 -2.8642015 -5.334922 -5.104433 13.732919 3.3685277 -7.371306 -5.883873 -1.0316646 -0.049603373 7.5346255 -0.0672676 0.76159865 -2.9031482 0.11425102 7.084972 -4.5852976 6.8864965 2.3920052 3.6157336 -7.9167504 -4.3721323 4.6811748 -2.8431 -3.2920792 4.0908136 -0.99196136 2.4759498 9.4544325 -0.6629056 3.1159422 -2.3006666 -2.983432 2.8621752 5.101319 -1.4894401 1.8464193 4.178776 5.602769 -7.2508016 2.2941885 5.3955536 6.8230233 6.20454 5.0803976 -5.607377 3.8796372 5.6256137 2.6849222 1.0054568 -1.8395861 -0.26180556 1.2203342 3.3297555 1.159899 -3.0009887 -4.3474708 -1.9704722 7.2042055 -12.34001 -3.8071232 -4.1842246 -4.7690907 -6.731201 1.7033046 -4.61034 0.42689598 -1.1295366 3.05629 3.4030862 7.571938 -0.2373744 0.9918798 2.9880233 -0.7737553 2.560678 -0.7582462 -3.7284706 -3.406968 -10.033505 -9.558285 2.0536795 -3.754928 -3.1870394 4.671809 4.389612 -3.474953 -4.1114326 6.445882 8.044717 2.3827038 -1.7286017 -3.0435586 3.7087274 5.3534102 -5.43159 -0.39644137 -4.208007 -3.335869 -1.1725391 -7.415458 1.0520008 -9.113706 -5.4319744 -1.7060802 0.103990406 2.784181 3.31678 2.6392596 -3.569262 -2.051539 11.951355 10.986613 -4.127855 1.1932161 1.7733704 -6.9074745 -5.133101 -12.935122 -5.3237123 -6.2304473 5.186981 2.5566394 -7.636608 -5.689387 -0.57958615 6.262157 1.3044201 0.8168917 -0.38934556 14.597874 -1.4449062 1.7703962 -9.543243 3.155522 -3.5403354 0.35565 6.6013136	Icajine is a monoterpenoid indole alkaloid with formula C22H24N2O3, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite and a sodium channel blocker. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound.
70680348	8.963583 20.360786 6.579578 -11.520583 5.9024587 -26.013157 -5.509835 17.564217 2.9564364 14.395715 19.809782 -17.486015 -0.5503197 7.0412064 5.161406 -12.438081 4.2561684 0.5564366 -33.768654 11.699733 -23.536093 -18.822382 -18.71419 -21.7006 -18.625683 10.0265045 5.24907 22.261427 -10.921766 -17.122557 -0.45965004 -4.313589 0.798807 17.89229 23.672129 10.848828 2.0596676 22.657534 -1.9816923 7.7437453 -12.904484 -4.843513 -4.7065344 -9.347287 -21.178762 1.185208 7.3584776 0.46148026 -4.1756544 9.515232 25.31074 0.021888966 15.4467 12.255383 19.509693 -8.793928 3.4075985 -2.2938654 -8.789212 -13.735813 4.386612 -15.765203 9.524477 18.388449 -0.9206653 0.25884157 8.450684 2.1968303 6.5597386 -1.1881558 0.80986124 7.613694 -22.41907 8.557265 -3.8347769 2.338662 -20.09409 10.1150875 7.7016716 7.879336 -11.471497 -10.161836 -1.7565761 10.888552 3.684808 -3.4307983 12.65769 8.895517 21.207392 -11.344826 -3.9568622 1.5437535 8.64173 1.8988281 -8.421983 0.38065842 14.490701 -1.1505897 6.2271423 7.27218 11.800347 10.005791 -12.140368 -1.4035044 -5.77364 -0.78986794 0.8422739 -1.8906357 9.176962 24.566788 -20.3718 -3.5787282 -16.415804 -3.77104 15.519545 -0.43899208 -4.2049146 2.5333464 16.28724 17.728817 24.245625 -1.2979798 -25.13944 0.2704805 12.9532585 -30.381002 31.468204 21.124271 -2.4950104 22.293873 18.359068 -4.6073318 -19.370031 19.394127 25.808928 -0.18751153 9.821672 0.77231014 31.74904 14.94235 -3.4012067 -5.7405596 4.00969 18.439747 29.890259 -29.527784 -6.7422504 30.009418 -25.149076 1.7084492 14.298454 0.3302272 -25.460327 3.4669366 -6.5398064 4.4921894 17.449402 23.680553 27.455246 -11.154412 -16.581652 4.6066537 -21.207687 -14.488059 12.281402 -11.3478565 27.720472 16.04703 -19.786592 1.0894133 7.203504 16.582207 9.283439 -5.9555364 -0.1571404 -8.563807 27.549652 11.910947 -4.9458175 -12.130831 2.894067 0.051657885 -8.619126 -2.6105175 14.204114 2.5171182 -4.450454 -1.8937173 5.100859 4.617894 15.253409 18.129843 1.0667831 -4.1755824 -6.9000344 5.080651 4.0643334 -1.0624077 -0.10661882 -0.41468674 -11.061222 -10.128642 12.303079 18.957739 2.7196803 0.13256113 4.104652 -3.5385966 14.057289 12.288142 0.3831124 1.9832919 1.4790366 -0.58082676 -0.8670844 9.422848 -6.2126365 6.430865 15.759423 -1.3898337 -3.9034503 -5.51577 -11.614604 8.426166 -23.940022 -8.768317 -5.831435 -0.1942075 -2.1453474 2.1766603 -1.211128 14.661065 -8.1307955 -8.805103 3.0183582 0.7645836 22.07369 -5.762123 -3.5015404 -4.8162208 5.5725517 -0.65626013 0.42390567 -8.553971 13.833243 1.7205966 3.2314095 -6.6965494 -5.4798656 2.6857753 16.28829 7.0376644 5.617461 1.4916137 -2.4585133 6.246072 7.8549347 -21.454203 -7.3063984 -5.258691 -0.027369201 -9.843226 -3.8561718 -4.2171664 8.905652 -2.6264448 7.171202 1.9128925 12.693289 -7.571774 -2.158368 3.1918583 13.963458 0.8059564 21.943895 9.322515 -0.50761926 -12.806091 3.4416687 0.97800195 -1.3466728 -5.9271584 -11.205063 0.27749056 17.004538 -5.981262 -0.64259064 -7.7778044 10.385228 -1.3790911 19.929668 2.4812863 16.243355 -7.5456686 4.4264045 -19.39106 -1.6313134 9.1763935 6.703776 9.383144	(E)-isopentadec-2-enoyl-CoA(4-) is a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (E)-isopentadec-2-enoyl-CoA. Major species at pH 7.3. It is a conjugate base of an (E)-isopentadec-2-enoyl-CoA.
40839	7.717005 12.710587 0.17828998 -4.921731 -8.211033 -13.845688 -16.133759 -3.0401464 -0.56751364 8.074858 15.244359 -13.35504 -0.43809968 21.630932 4.436027 1.0723908 20.87652 2.3391669 -15.158371 14.629218 -5.7058 -5.863746 -11.056144 -7.0992355 -6.22174 -2.6771383 -1.9876174 20.234396 -5.634042 -9.630668 1.9972814 -7.150482 0.54438853 13.148317 10.292676 -0.7406738 -0.5854044 13.219578 -4.0599136 -3.2145104 -8.174537 7.737861 12.734401 -10.468162 1.5978208 -6.4607835 5.1561804 -4.9628034 -1.067194 2.7561457 13.328413 -12.164831 4.7863207 3.7908573 -5.1780605 6.952058 -7.3690205 2.0247731 -11.469933 -3.6395707 7.8913584 -5.0944624 -9.918259 23.702091 -2.8282647 -5.913847 -1.4062854 4.780142 -0.6243955 2.1847253 -6.6486516 -0.04032609 -7.238171 -1.9194527 5.6776752 -5.030029 -4.580804 22.788404 14.137678 18.623192 0.23394674 -8.609529 -2.9975543 16.989674 2.114134 -12.716724 3.9601402 -8.084064 22.42817 -8.672492 2.6852922 -2.1833136 -5.434589 1.6337159 -4.259772 15.591156 -4.8103933 1.9180992 -10.727004 -1.3083379 0.45348454 -14.525976 -15.763143 -0.0397494 9.485972 7.1574373 3.3721888 -17.470638 -8.187706 14.945015 -3.8949444 -1.3663445 -1.8472025 -2.8413813 26.385895 -9.129362 1.8562193 2.382209 10.291991 10.365049 3.2102437 1.3043013 -12.630865 3.4646435 19.807737 -21.434505 16.638649 10.775524 1.2813641 13.623607 6.192815 -1.2559911 -26.18636 10.763328 23.088081 8.826096 3.863265 0.803787 12.093312 15.492864 -7.479886 -1.2624366 1.575903 2.1361604 12.6304035 -8.9723015 -12.805112 11.1822405 -5.870808 6.0555778 3.4502962 0.41188434 -22.276318 1.8946521 0.4793837 2.0806074 8.959345 7.550958 10.602343 -9.825541 -11.849355 -2.226357 -14.423623 -6.6611567 -2.862802 -9.071089 26.558582 10.6752825 -16.180737 -6.3926463 -1.3142388 8.372326 11.05645 -2.871979 1.8791642 -1.9592345 4.9068127 12.138418 -8.915641 4.895203 2.5009563 2.0387137 -13.410126 -2.919598 12.469653 -8.352988 -14.32168 10.969572 -0.7785648 5.275386 17.896559 2.2711763 2.119685 -6.885414 -2.8825321 3.1621578 14.192621 -4.8055096 2.8698807 6.3212223 11.391662 -5.2899156 5.3892226 7.7739573 9.48403 7.6304717 9.013053 -2.4683402 8.020308 13.773684 -0.12668426 4.8264065 -2.0871472 -4.8658123 11.524776 1.6765076 0.0014852062 -1.5674813 -2.8930027 2.0530653 12.622781 -18.269175 -6.208033 -6.922514 -13.842202 -8.914059 1.8807082 -7.2595243 3.666042 1.3082104 6.9052525 8.260638 6.078129 -4.452684 1.8040079 5.5909705 -0.027030334 2.3856 -5.7218447 -8.980099 1.9512444 -11.424017 -12.216228 3.5249832 -10.086159 -9.147079 2.6770685 6.940441 -8.943031 -2.679287 9.95776 8.06115 7.454616 -0.21992451 -2.2059398 7.397648 4.52482 -10.754073 3.410491 -9.590475 -7.926469 -4.0994954 -14.266921 1.6564369 -13.037522 -5.1134944 -2.6041625 -1.4087113 8.208376 2.2830243 5.6900663 -8.784138 -3.6997526 21.236866 18.64294 -8.424363 0.98939115 8.053478 -8.640099 -9.549419 -22.58409 -10.632541 -17.231478 9.126385 5.8925433 -9.552078 -2.3910687 -0.7427792 10.284441 -1.1759529 6.556348 -2.6103544 28.789526 -5.150484 1.1557009 -16.33441 2.468309 -5.459701 5.482176 15.56242	Vindesine is a vinca alkaloid, a methyl ester, an organic heterotetracyclic compound, an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and a primary carboxamide. It has a role as an antineoplastic agent. It derives from a vincaleukoblastine.
104730	-0.0148668345 0.10810699 -0.14326459 -0.11786718 0.020133743 -0.2244969 -0.10069177 0.14999163 0.062701784 0.15720738 -0.18083021 -0.35166153 -0.1270664 0.055852447 0.15301101 -0.056367613 0.27581045 -0.112979114 -0.24627864 -0.03895226 -0.06480304 -0.2115093 -0.22167341 -0.056890994 -0.124364816 0.37859815 -0.027754499 0.12106698 0.1311038 -0.24938335 0.04183598 0.10319566 0.10073195 0.19642049 0.3156738 -0.114473924 -0.23744024 0.19890015 0.08454886 0.09224275 -0.2925049 -0.09811255 -0.06247521 -0.16309467 -0.23090614 0.111717336 -0.10837713 0.021762174 -0.27106884 0.06397878 0.026576487 -0.2496333 0.098448165 -0.018997867 0.19675809 0.14696991 0.23832887 0.05068192 -0.17923251 -0.11212522 0.34655955 -0.18052967 0.022932857 0.13070695 -0.24006179 -0.015387518 -0.05656719 0.37641886 -0.15789737 -0.12255219 -0.11203178 0.010005211 -0.39523488 -0.024542492 -0.030989101 0.021510685 0.14648339 -0.1840546 0.0030460723 0.21244138 -0.017616257 -0.17048417 -0.15308297 0.17927557 0.09190891 0.0876178 0.17780444 0.18676412 -0.2538365 -0.05453782 -0.19338569 0.03684591 -0.0112032285 -0.20485176 -0.028570125 -0.04163368 0.016205147 -0.15797728 -0.1290271 -0.1303086 0.11224922 -0.18510102 -0.10289507 -0.018298652 0.1076292 -0.061015476 0.23131645 -0.045212273 -0.036491077 0.16360989 -0.09846287 0.32728106 -0.02362606 -0.08358497 0.27098584 -0.1615537 0.21557193 -0.042131327 0.21590629 0.21740419 0.20313194 -0.123112604 -0.11847591 0.050058004 -0.058896605 -0.060417615 0.19193222 0.079149075 -0.17604381 0.15217438 0.041038714 0.017851712 0.0060113925 0.08921362 0.3880454 0.09439608 0.07246884 -0.020361489 0.4368301 0.1688239 -0.052975684 -0.11866511 0.18649991 0.16683638 -0.15165742 -0.08212353 -0.057034735 0.07686596 -0.22722107 0.05745096 0.08968259 0.10013448 -0.34605122 -0.15987629 -0.19136907 0.06588929 0.38469166 0.1231189 0.35618392 -0.2454124 -0.13953966 0.040406696 -0.007922707 -0.1459295 0.0062897285 -0.24063163 0.19642945 0.019762099 0.024486018 0.03437438 -0.101919636 -0.09875699 0.14800058 0.14524393 0.17232342 -0.04933028 -0.08617581 0.048171222 -0.09556934 0.034775164 0.04356491 -0.20157851 -0.088614345 -0.22296585 0.27382353 -0.12028849 -0.073380165 0.12610254 0.13386028 0.02935547 0.59887207 0.07846609 0.07798754 0.09436648 -0.032047257 0.13452412 0.09971145 -0.119612016 0.057170372 -0.15566753 0.024560558 0.026844526 0.15897053 0.1509306 -0.14644755 -0.0727263 0.25320664 0.06189803 0.17656676 0.21828523 -0.035350002 0.3704255 0.11049343 -0.027472692 0.21226005 0.05158664 -0.03740903 0.15346733 0.10818709 0.035100557 0.16459206 -0.25240302 -0.16276732 0.1352421 -0.073801704 -0.106957644 0.013188679 -0.08573106 0.072144866 -0.22880286 -0.067613445 0.0097311 -0.26575288 -0.20365155 0.074001834 0.24041381 0.31153804 -0.14916334 0.17242199 -0.04343971 0.10239054 0.07410491 -0.30606383 0.18709661 -0.10459067 -0.15959701 0.009877404 0.15467426 0.1998508 -0.07691426 0.33584926 -0.07604941 -0.22701903 0.2611631 0.10769059 0.41130903 0.2955184 -0.20672958 0.056242358 -0.1862864 -0.19953859 -0.28754634 0.04656016 0.36368176 0.0970549 0.15535566 0.07235048 0.06991557 -0.035209693 -0.12780178 -0.19371726 0.42366678 0.3142738 0.18333296 0.16991293 0.025785945 -0.02575861 -0.016620802 -0.28713256 -0.17830297 0.21584739 0.045494452 0.08445977 -0.28592682 -0.13486268 -0.15051897 -0.053233966 -0.11118821 -0.044750348 -0.39195767 0.19019473 -0.108925804 0.11272115 0.15233089 -0.11452525 -0.37779993 0.14641804 0.19919266 0.30892622 0.03526712	Cobalt atom is a cobalt group element atom that has atomic number 27. It has a role as a micronutrient. It is a cobalt group element atom and a metal allergen.
92827	3.6683123 5.742293 -3.0707767 -1.4995489 -6.479299 -6.7537065 -4.4825773 -2.316088 3.5153506 8.452434 7.69648 -5.5610895 -2.100151 10.940342 2.9379554 1.9238961 11.0356245 -2.909865 -10.177319 6.0927596 -4.8061066 -10.890938 -9.378103 0.85671884 -7.339662 1.1557667 -0.6676545 13.269532 0.58232284 -5.931481 0.010140219 0.401289 -0.47401515 5.3914514 9.313098 0.7416516 -2.133523 5.1573944 -3.9162283 0.5853892 -6.1888566 4.546578 10.667389 -2.801793 0.101325944 -2.1485827 2.0830042 -2.480656 -4.14599 4.8098445 5.9412775 -5.9486427 4.084851 -0.28115758 3.5549698 7.9710784 -1.1419483 6.6316457 -2.3922107 0.10797875 6.6480308 -4.64362 -4.073283 9.9859085 -4.3765655 -2.0397997 3.4517703 4.8961635 1.2800585 -3.2916882 -3.7369976 1.834802 -6.1529245 -0.34875226 6.5884404 -4.963437 -2.4474952 9.084039 5.0802107 4.7180734 -2.9876146 -3.5587182 -1.2868688 7.620325 2.1679533 -7.0833635 4.4111443 -3.593284 12.279167 -4.6556735 4.33406 -1.3892088 -3.5984116 2.6115446 -4.09266 6.7941537 0.19185713 0.8111365 -4.6020236 -3.2085378 0.8953699 -10.055863 -9.299036 -0.68283856 6.56668 3.295627 -6.5690284 -8.8341 -5.423815 8.443653 -8.921831 2.4224706 4.293208 -0.8894161 8.872224 -5.0678415 -1.2147971 -1.0738184 4.5877304 6.806605 1.1945997 3.401702 -4.9051075 -3.1302998 8.312076 -10.375028 8.831874 5.1599603 -4.2424903 9.945256 2.8621652 2.9857981 -11.111486 2.3384087 10.089731 4.361171 5.8480186 3.2789981 9.869732 8.493481 -5.7273345 0.115895204 -0.6138799 4.9437213 0.5271889 -5.972062 -6.9103737 4.362736 -3.3875701 -0.40122277 -3.940245 -1.7941542 -7.965684 1.5659366 4.386316 -0.97750396 6.6090775 3.5554383 5.6131525 -3.868547 -5.4521 2.512939 -7.762345 -3.321783 -10.379613 -2.6038775 9.284382 1.732113 -7.7834773 -2.8903801 0.6319738 4.1444497 2.1543455 1.1839983 -2.3301144 -3.2205317 1.4595177 8.817079 -1.8718534 3.9241672 -3.5275896 5.2959957 -10.466089 -0.5113872 4.923402 -0.24238294 -4.897307 2.564806 1.019137 1.1417303 8.259129 5.769314 6.879131 -6.1621447 2.6593235 2.137909 9.340356 -0.5232262 0.9256412 2.0468094 2.5310314 -0.38868496 5.3584723 7.1483536 5.9051423 6.0588403 4.385308 -0.9309109 2.3871334 6.5234184 0.40933573 -0.34180814 -4.341104 -5.946071 4.4142466 1.8462361 0.24910931 -3.9159582 -0.8235285 3.0433578 4.56104 -4.8291883 -3.6509776 1.4136156 -0.42097676 -6.934786 -0.6359205 1.6188321 1.1504875 3.0955377 0.60927427 -0.13324171 4.368108 -2.7853072 1.4615391 4.027934 2.330036 -0.37558404 -2.213385 -9.179048 -4.8824687 -0.5022197 -5.1320777 3.4748304 -5.971065 -3.888084 0.4329444 5.39139 -1.8335522 -4.752765 3.2479246 0.53554404 -3.0261652 2.568464 -0.77558875 6.1506753 3.9944952 -1.6494107 3.030703 1.9569715 -7.3488503 0.6195876 -4.6644664 1.21559 -6.137025 -4.8741264 1.8060023 -1.9129491 4.3479767 -2.7147284 -0.48216707 -0.3071596 -3.925513 8.722218 7.23484 -1.6494983 -2.5450602 -0.6353005 -2.5945516 -6.6471863 -10.2946 -4.2241807 -0.22017941 1.7350665 0.23548755 -7.8194532 -9.8013315 0.012429476 8.405495 3.7387738 2.0746076 -3.2412388 12.250219 1.4534808 -3.5574613 -9.891349 2.999983 -2.6727738 2.2824 5.011662	21-deoxycortisol is a deoxycortisol that is 17xi-pregn-4-ene-3,20-dione substituted by a beta-hydroxy group at position 11 and an alpha-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency. It has a role as a human blood serum metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, a tertiary alpha-hydroxy ketone and a deoxycortisol.
135460129	-2.4695108 4.0818415 -4.456742 -0.73818 -1.9631054 -5.1225996 -3.2580044 4.235563 -1.2933723 1.772028 5.780215 -8.169811 0.7829541 8.588123 5.432334 -3.2692902 3.1654484 -0.50320375 -11.014841 5.05534 -5.5903764 -4.4369535 -0.74706435 -4.9744964 -0.43616495 -0.5356866 -1.5733733 5.155652 -0.5783633 -7.983888 -0.64893186 -1.4054484 2.4807003 6.612785 4.1965933 4.260421 0.31203783 4.564174 2.5818186 -0.8781428 -0.39006034 1.3577253 0.33412507 -6.789647 -0.5681539 -0.026519146 6.553744 -3.4555628 0.28355902 4.0806484 7.3855023 -2.7310734 3.1498477 4.5397606 -0.08154586 -0.5337711 -2.2954323 -6.684041 -3.695125 -0.11788526 -3.3932192 1.0927262 -0.87549925 3.1157734 -4.9412484 3.6200373 0.8620491 2.2326846 -0.48159745 1.2429668 0.8069364 0.098801374 -2.816849 0.123332515 -2.395816 -2.0287986 -4.909232 7.1093926 7.634293 7.897766 -0.2730769 -4.6491265 1.841775 3.0990627 1.8375998 -0.6523212 1.5986522 -0.47667664 5.1019964 -3.540012 -1.2490976 -3.6740952 -1.273216 -0.55294955 0.18840057 0.87481964 2.03857 -2.1091936 -2.849887 -1.186957 -3.4024305 -5.8124695 -4.6440516 -1.1602167 4.6584125 1.2584436 2.288263 -4.2339373 -0.6534049 1.3864838 -5.1340947 -1.1620116 -4.5349317 -1.7417433 5.7638607 -1.0883343 2.0357122 1.0637513 2.1406643 7.008423 3.567465 -1.1238433 -5.724485 -2.9617183 5.7053285 -7.0195007 6.9508147 5.9406877 -1.1352602 2.822363 7.62345 -1.1605202 -9.79589 3.5759304 8.943549 3.5865018 0.33998 -4.6813273 2.9194973 6.771041 -2.5139499 -1.6846186 -0.81158483 5.4308057 8.876505 -2.595455 -0.11490321 2.3354735 -4.2820096 -0.23178086 6.7291923 -3.0083585 -13.451511 2.0930967 -2.9646564 -2.50966 4.977407 -0.63962317 0.511677 -8.0718775 -1.0316381 0.8636648 -5.0620866 -1.2808286 6.698282 -6.2145467 9.650374 6.1810327 -3.9158652 -0.60521305 0.13428044 1.0519516 5.874675 -0.17803386 3.6478233 -2.283255 4.688038 0.58236665 -3.222199 2.253097 4.979625 -1.8362243 -5.837801 -1.4508754 2.9320838 -2.4166272 -8.02243 6.047948 -0.35572723 -0.9953594 7.4097133 0.91620684 0.62832385 0.13616085 -3.3992543 -1.8221585 4.168948 -1.1850402 -1.683018 0.20224613 0.88718784 -7.626575 1.2596596 2.2201211 0.05183959 1.4093075 1.3724166 -2.9905887 3.616159 2.8817055 -1.6653687 7.7850866 4.2312694 1.4505389 7.649231 2.504269 -1.1834704 6.3013964 -2.1893232 -0.924672 0.6476443 -8.09009 -5.7543736 -2.4452028 -6.1023016 -0.5876405 5.9667044 -4.257699 1.7923745 -3.9542048 3.050468 8.56488 1.5468296 -2.0157022 -1.8271189 0.92336047 -1.9008253 0.59882164 1.0417517 -0.6875845 1.4972657 -6.629783 -5.1169767 0.5622206 -2.747627 -3.4733706 4.7214403 1.7242786 -5.862748 1.4669224 4.358477 2.866798 5.06642 2.280799 -3.3953571 0.79244566 3.8166294 -4.9156723 2.3122046 -7.015141 0.8686496 -2.534376 -5.459237 4.001781 -6.784035 1.3374679 0.15264724 -0.27973765 2.43919 5.0655227 2.274374 -1.5118563 0.44280082 8.506327 8.592124 -5.1618576 3.0239594 5.306934 1.4606537 -4.649257 -8.312236 -5.5605774 -3.401797 6.927001 3.019909 -2.9701297 1.8307191 0.29300457 5.7046447 1.6345026 1.2426449 -0.44562083 6.8675804 -3.8253164 2.9583793 -4.549867 2.8257854 1.0837551 2.0037208 2.482123	Gallamin blue(1+) is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Gallamin blue'. It has a role as a fluorochrome and a histological dye.
91856787	-1.8000524 9.896772 5.7191777 0.7441652 1.6134923 -25.236584 2.268896 -1.0409964 15.825369 4.1820617 -2.1057925 -7.0532556 -11.644537 9.936182 5.882663 -2.1869526 6.228875 -9.423645 -30.41589 13.486464 -6.3878665 -18.465841 -12.8951845 -6.3843594 -12.614237 4.0239186 2.2129357 6.37145 2.5314252 -7.3403955 1.8413824 -0.864373 4.7182183 10.742548 21.57417 0.06382562 -5.267605 11.624173 2.9876769 0.0015961602 -15.059591 3.9910986 -2.1231377 2.1564198 -3.8569512 0.9702316 -0.4828005 7.105105 -1.1620489 25.186043 8.222716 -3.0711114 11.245772 -0.15092963 18.435598 1.190466 -4.7021003 10.6243515 -3.6781063 -1.690462 5.0104537 -9.442764 0.50432754 6.758588 -6.58847 -0.9211117 3.97347 5.513653 -2.2948341 -10.742238 1.7325343 5.9595504 -9.733168 6.279539 1.9498725 -6.8132234 -18.560453 14.60786 -2.9265053 2.3940718 -9.269862 -9.5303135 -5.482892 2.7307117 5.02475 -1.4629285 12.019353 3.1370294 8.330871 -5.1790385 -1.1000307 -1.9759287 0.025643485 2.6682146 -0.68860126 -5.8734484 11.222363 4.168694 0.03940174 -4.4137473 10.368638 -0.40268648 -16.4505 -0.37118372 12.244644 5.521004 0.7969484 3.290504 2.8627193 4.050217 -8.117632 7.2294006 6.2795873 -3.5527754 17.753193 -11.444352 -5.6520686 5.139479 13.234313 8.679977 12.073484 2.857547 -15.197655 -4.9850955 5.5708103 -23.664042 17.66588 9.467178 -15.589127 10.01068 -0.8239912 4.850203 -12.425796 16.753065 26.992987 5.867526 7.9873915 -3.3522873 16.656187 15.999326 -9.209464 1.1702783 5.2491 3.8125374 26.928215 -7.1749444 -10.482107 18.38075 -14.978046 3.1741743 12.921571 4.2334304 -11.604316 4.0768833 -1.1695024 8.967699 21.491085 11.120458 22.588243 -5.8805146 -20.854246 2.268041 -9.121432 -1.2421082 7.0624757 -2.935678 34.786304 8.429267 -10.33623 -0.112120524 10.007282 13.149782 9.75084 -3.9054072 -2.9851828 2.8251002 14.54007 13.10896 -3.0130818 0.24809939 -13.342772 2.4770765 -12.845688 -0.5335755 2.2274148 -4.8376727 5.5020413 -11.19798 2.3722012 -2.6687193 8.5869875 6.589959 2.6431675 7.749165 1.3326433 10.093405 1.3831222 1.8464134 2.2138295 1.8044355 0.97270054 -1.4421552 6.5654902 14.744036 6.645511 -1.5633671 -4.0715156 0.0069598034 -0.52607995 9.841821 3.6453867 -2.3447416 -10.260792 -4.5025196 -6.928452 10.12479 -2.7289836 1.1006794 6.56079 -9.248236 -2.8431425 -3.1812513 -0.018063352 11.277754 -3.9885197 -12.595437 -12.165898 1.6612312 6.8693147 3.2828252 1.5874656 2.5014389 4.4022427 3.3352554 -4.0292883 0.8539755 14.99373 -0.07704152 -15.571516 -7.484265 -5.812449 -4.28968 -2.5648925 -0.8816325 11.4150505 3.2197118 1.1890821 -9.223451 -2.1974888 -2.7337413 3.5122826 4.4088416 -7.900351 7.428189 9.573441 12.120088 -0.5089839 -18.372755 -9.446347 4.587437 -9.806202 -6.3593354 3.4529338 0.10530405 2.3114505 -5.260376 9.824364 4.3171673 9.63026 -0.82835215 0.41329932 2.1321478 0.69126946 0.07181808 18.282398 19.105211 -0.58333987 -8.444647 8.708316 7.456798 2.5634377 -5.2142944 1.4724115 -1.063163 11.567498 -10.40062 -7.3013835 -6.5481834 14.176272 4.9965525 3.5616186 -6.7383785 21.725376 -0.9674299 5.6634984 -16.16823 -2.1963432 -4.9655323 9.285359 5.1781893	Alpha-D-Glcp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp is a trisaccharide consisting of alpha-D-glucopyranose, alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Glcp-(1->6)-alpha-D-Galp.
6432223	-0.35612494 1.0542424 -1.2456429 -0.67911327 -3.8925066 -1.5826744 -0.6745291 -0.26516718 0.40149504 3.162967 3.7821126 -1.4677591 -0.024115786 3.2488644 1.4012566 -1.1599606 5.618259 -1.4654518 -4.7148914 -0.9330343 0.9609073 -3.800774 -1.4408314 -1.5454588 -3.2539604 -0.7835542 1.4151008 6.733449 0.6468919 -2.110942 -0.2949648 0.6203762 0.40138745 2.1609807 5.176568 1.3016825 0.45705977 0.6166738 -0.26557148 -1.5534093 0.2164115 1.5246232 2.4735403 -3.7369494 -1.8636843 0.3912048 -0.28528336 -0.037041206 0.85087174 1.3752735 3.1742117 -2.8534625 2.714943 1.465174 1.7457995 2.7627976 -2.144187 0.06445461 -1.2749197 -2.167109 2.1998103 -0.5917251 -0.40443692 5.2034693 -2.9074516 0.8056047 2.346388 1.2354641 2.6776028 -2.749869 0.08174901 2.7442281 -5.446083 -0.035298124 -0.3167658 -1.1575178 -2.9623094 2.7636447 1.9662497 0.56901157 -1.765352 -0.6945277 -1.0576487 2.7583773 0.81330013 -1.6726675 -0.35638842 -2.3023944 2.306433 -0.9045193 -0.06395811 -0.47888947 1.9069217 1.0038927 -1.2149243 0.13497445 2.2680175 0.28864062 -0.64587206 -2.677024 3.7618632 -3.6569042 -2.205547 -0.43913695 0.5030828 2.8431048 -1.8059822 -1.995496 0.08525385 2.9787312 -2.4264138 1.5046924 -2.1723163 -2.5730507 0.14523149 -3.0854142 -0.8279797 2.0151708 1.9959354 4.009814 1.7494509 0.96839476 2.5362294 0.051853336 2.0750341 -6.393228 5.155921 1.5050278 -1.9685541 2.9620588 0.9869099 -0.22816443 -4.7273097 3.1892688 3.4046206 1.2994031 0.2583322 0.91969204 6.03861 4.294033 -1.409882 -0.33534384 -0.52906895 2.846293 2.285715 -7.1172743 -2.793012 2.6001272 -3.3815858 -1.0265611 -2.663387 -1.0620587 -4.1755543 1.7871048 3.0205693 -1.0852014 1.2015443 2.9229302 4.5360994 -3.196785 -4.2574368 2.3276224 0.30140606 -2.5519304 -2.9545991 0.58380795 3.7245915 3.449852 -4.755497 -0.98851794 1.3444339 5.1593766 0.6799457 1.5401847 -1.8117594 -2.3759844 1.4135569 2.4717088 -0.1676898 -0.07213834 -1.2446613 0.6765821 -3.7287884 -0.90333104 1.0247281 -0.26936424 -4.294717 0.3043373 0.93624645 -0.6724949 2.546454 2.7087934 2.353454 -1.5633796 3.0959895 0.29760426 4.0288706 -1.021846 1.0056598 2.7668116 0.82946026 1.9991415 0.8265916 3.2106066 0.44067895 0.39405996 2.0542538 -0.7166198 1.9377604 0.388557 -1.7343328 1.2067186 -0.47178927 -4.0116944 1.8457955 -0.31753343 1.8183013 -0.45191067 1.409528 0.807066 0.971312 1.4036473 -2.9517276 0.97905195 -1.181421 0.7396647 -1.0744749 0.8174349 -0.21468537 2.5194423 0.6186001 2.2882783 -0.33670184 -2.097957 0.30879375 0.38557598 0.19794376 -2.6746557 -4.115368 -3.952679 -1.1340345 2.2785542 -0.8871209 0.3660517 -2.1194594 0.43819386 -0.7914237 2.1518095 -2.2599516 -0.10390617 0.025768269 -0.03965623 -0.6229627 0.5405334 1.0125694 0.8761096 2.0451589 -1.329159 0.49323472 -0.17435585 -2.4123538 -1.6121223 -2.2866411 -1.0574968 -1.8624406 0.71702665 2.0289307 1.7486593 1.6031237 -1.9887269 -0.6223981 -1.9938301 0.6768073 3.2295873 0.9760618 1.2039005 -0.48320776 2.592225 0.47957072 -0.27640736 -5.8756247 2.6212683 -1.8275449 -0.21537687 -0.726498 -0.3589648 -3.01035 -0.16883758 3.164445 3.2562306 2.8068686 0.16458787 3.6999853 1.2907428 -1.1523111 -3.5638819 1.0410974 1.3614029 1.2553806 1.1187565	(R,R)-chrysanthemal is an aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol. It is an aliphatic aldehyde, a member of cyclopropanes, an olefinic compound and a monoterpenoid. It derives from a (R,R)-chrysanthemol.
132282459	3.2183049 4.1650367 2.6292577 -5.931435 -0.15318552 -8.631367 -2.3480062 3.8025527 -0.39373517 4.748066 5.0152283 -5.276827 -1.4683192 1.1514928 0.55413157 -2.0377784 2.2749739 2.170752 -14.048186 3.4618807 -5.788382 -8.960995 -3.7153847 -11.190556 -6.180466 6.425262 1.7294116 10.969276 -3.5653913 -5.287581 0.4689666 -4.2086716 0.06855565 6.4213543 12.489375 4.2786984 -4.2309337 12.849562 -2.527264 4.5795827 -5.3527117 -5.3245435 0.60423553 -0.69071144 -6.0914755 0.21113226 -1.401069 2.0159242 -0.9312818 9.064459 7.6792684 0.16938584 7.040927 2.87602 7.0141463 -4.050701 -0.90720725 2.7837698 -0.3672006 -1.8917695 0.042784795 -7.5974565 -0.6015303 11.0088825 2.620116 -0.7115679 0.86895925 1.0576254 3.5618443 -6.573149 1.0699192 0.62432617 -7.367953 5.1062803 -1.6833588 -1.9344659 -7.3425703 8.378577 1.5890667 2.9607666 -9.38208 -4.225672 -0.24513485 5.535639 3.3985062 -2.1409342 2.2872586 1.643718 10.338633 -5.406149 0.96437615 4.5574083 4.6623564 -0.446633 -1.7785242 -2.2175999 2.7924168 -1.169602 3.1609335 3.1338139 7.056699 1.5097957 -6.7790027 -1.6710535 -2.153749 6.1903787 -0.4093181 -1.290441 2.9398553 8.596864 -6.0251684 4.7098427 -4.5104303 -1.7678018 7.0874133 -4.0143604 -2.7911375 4.334281 7.8338466 8.529335 11.462024 2.248104 -6.4641986 -2.2856433 5.11233 -18.171026 10.064572 9.334561 -4.8950753 6.6273594 6.940328 -5.529985 -8.600383 7.8041797 10.761723 0.31132567 5.96784 0.8661385 12.877833 5.247039 -6.1011953 1.1996313 0.47314042 4.8156204 12.63461 -12.449403 -6.7373323 13.655445 -9.01922 0.9631942 3.8086672 1.9131918 -6.6734037 1.4547203 -3.7790115 4.231208 8.766946 9.58297 15.219397 -2.94555 -13.482018 2.7222257 -5.6592717 -5.0455155 6.043322 -0.4639802 10.96788 10.921305 -7.1726713 4.5346656 5.1098886 9.979704 0.41132474 0.3641383 -2.423293 -0.8496139 12.667895 6.96864 -8.035795 -8.178303 -0.8541396 1.2871414 -7.5748286 0.85584027 4.7238827 1.3116121 -2.3087828 -2.1381907 3.6356823 6.0622888 4.7794294 11.522985 -0.59414345 0.51341105 -0.1458369 4.4958277 2.5649867 4.4388857 4.994524 2.6658006 -4.7437263 0.08649796 4.9960823 7.018398 2.9841428 -6.325632 0.0735315 -0.8765541 -0.13735625 2.0389075 -2.4737806 -1.4121763 0.7091536 -8.632215 0.097201705 1.239222 -4.0435348 -2.8603017 5.352397 -3.760315 -2.0257156 4.463822 -4.750455 5.646213 -13.702007 -0.864895 -6.5703626 0.59917164 -2.521725 5.364312 0.80601174 2.325059 -2.2185626 -2.3474197 -0.99585277 -0.22837666 11.416489 -1.0394213 -7.273538 -2.789144 -1.6581938 -3.145888 0.60888714 -1.9168298 5.015752 3.6426482 1.8462976 -1.9676663 -3.1743987 3.865713 6.199884 0.6489383 -2.507765 3.6299412 2.647664 0.21615183 5.9647913 -10.278043 -6.210752 -2.7303371 -2.0445573 -5.2658935 -0.9928966 -3.5004742 3.391809 -1.0169232 3.4458213 -3.7429504 8.021947 -2.6107168 -4.290763 -2.233712 2.403728 1.8994975 4.146203 11.36287 -1.9839875 -5.267247 5.0480785 -1.8100111 -4.5525055 -1.3860667 -1.9383689 -2.0445921 6.5885034 -0.6839955 -1.2003937 -2.8155575 8.055498 5.4070907 5.6449018 -0.6767226 9.065823 -0.6525189 3.0249748 -9.011323 3.182416 -1.379484 4.934447 5.364792	Oscr#25(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#25.
161359	-2.206406 5.772397 -0.3828586 -0.34283406 3.5394022 -5.746386 -2.9698567 3.3093219 -1.0997493 1.6322495 3.6246276 -3.5783029 2.0350258 5.794197 3.6315053 -1.2229921 2.4894853 1.4190072 -9.406878 6.371391 -4.7464213 -3.9348576 -3.144132 -5.2689505 -2.8456278 0.4936092 0.2914182 5.7207503 -3.067222 -3.0887685 -1.5509307 -0.2669559 2.642071 2.5192506 2.898395 4.2713842 1.9752175 4.8382773 -1.2688129 0.1301599 -1.9595879 1.0449721 -0.9391604 -3.1804972 -3.1880488 -1.8034894 5.931767 -1.7214731 -0.32374203 2.8918257 5.530258 0.04400094 3.185804 2.3626285 1.4981225 -3.3384638 -0.8264549 -3.0719497 -4.490683 -2.6236758 -1.6285236 -0.5226454 2.5207286 3.8608623 -0.6381513 1.9621133 -2.5372171 -0.009709686 0.87913245 1.3264513 -0.50982434 3.3614013 -3.735596 1.7195832 -0.5649375 0.47757244 -5.2140574 3.9397678 3.7739415 6.1358676 0.9353559 -1.5001539 -0.05288372 0.99352473 -2.719495 -1.07573 3.706301 -1.6031595 5.75139 -1.4489895 -1.9603835 -1.0551199 1.0941769 0.8156071 0.6190709 1.0818465 2.2843723 -0.7856971 -2.2892525 0.38866252 0.22258916 0.050095063 -5.6798635 -2.4355042 1.7807411 -0.59582084 2.5699878 -4.3149924 2.1727462 3.9139302 -2.6214688 -4.881943 -3.7650828 -0.64123 5.9821186 -3.8398073 3.4759877 0.3586845 1.0330448 5.3662786 3.6726866 0.19179241 -7.70401 0.1354716 5.143782 -6.2395196 5.6939874 4.2022166 0.029609099 5.390163 6.2019796 0.11336154 -6.6009064 4.178914 7.4899964 1.3758713 0.48461148 -4.435353 5.363756 7.2195034 -2.6915183 -0.34190974 -0.087139234 4.158852 8.396429 -6.789478 -0.9722278 3.7459846 -7.321739 4.001669 6.6517487 -0.6106788 -10.819502 0.88901085 -1.9074135 1.237692 6.112879 2.2133596 4.1321535 -6.105419 -2.5666811 1.4377975 -5.036876 -4.015054 5.2938538 -3.9300275 6.7169776 3.2137504 -2.873566 -2.0436487 -0.4085822 2.0063381 4.977928 -2.3199313 1.7635267 -2.4618948 5.1572595 1.8010087 -2.9073868 -2.161163 5.505857 -1.5111965 -2.633051 -1.3760726 6.039124 -0.8655418 -2.633399 1.3512489 -0.23010574 0.080076516 6.1861267 1.9084054 -0.11925386 -1.8525276 -3.876981 1.4952164 2.6891885 -0.7418485 -2.0326219 -2.038984 -0.9257708 -7.5672693 5.056 2.1982055 0.18057954 1.3377217 -0.02541086 0.49813777 5.0292783 4.9130197 -1.4919767 5.272357 0.54565716 -1.1498067 3.5371273 1.0910937 -3.256472 4.2624297 1.4044795 -2.3368022 -0.5175257 -4.639003 -3.3562803 0.1567094 -5.6385155 -1.9979376 2.3271375 -1.2031806 1.6677672 -2.362148 -0.47625107 5.2878494 -0.6342149 -0.94323534 -1.8345811 -0.82733554 1.2614424 -0.5638358 0.8582021 0.33103365 1.913386 -2.3295236 -0.85743296 -1.7035781 2.8596957 -2.2596207 0.5623865 -0.5300761 -0.47565997 3.0137687 1.900681 3.301919 2.5272598 -0.3165014 -4.653506 -0.30025586 2.1771379 -7.8723755 0.73801285 -2.7949002 -0.3187033 -2.4028835 -4.2557287 0.41322866 -2.6065397 -0.60183495 1.810206 -0.14128783 1.4725081 0.73783714 1.6582928 0.038967207 1.7513783 3.3001442 8.500197 -1.2516855 2.4641483 -0.7175845 0.505857 -1.4646823 -2.2078567 -7.205806 -6.715148 3.6947696 4.2744694 -5.019164 3.8660004 -0.21433257 4.57954 -2.1299636 2.8352 -0.080971524 5.0972223 -2.6394963 1.2309439 -2.0287008 -1.1064193 1.6907719 3.0651076 4.140683	Baeocystin is a tryptamine alkaloid that is N-methyltryptamine carrying an additional phosphoryloxy substituent at position 4. It has a role as a hallucinogen and a fungal metabolite. It is an organic phosphate, a tryptamine alkaloid and a secondary amino compound. It derives from a tryptamine. It is a conjugate acid of a baeocystin(1-).
6419766	-1.575172 8.527187 -3.7559054 -4.540428 2.3243477 -4.7055283 -9.560314 4.6903114 -4.635691 3.5739613 6.530975 -5.9649453 1.5552921 10.5976515 4.85575 -4.213323 2.6122546 1.1015217 -10.271151 4.769534 -5.259368 -0.5145505 -0.34090182 -6.138725 -1.5195608 -1.1786369 -1.2013324 5.4621754 -2.002273 -4.4839425 -1.3076167 1.6440823 3.7106671 4.895155 0.42903724 5.7079186 3.9876454 1.8333972 1.9812727 -2.6100953 -0.7839432 4.2182612 0.66381645 -4.048035 -2.9866078 -3.1451743 9.620345 -4.329753 0.26687697 3.666476 6.8295894 -0.036049023 4.0160575 4.392039 -1.8936722 -1.6446626 -2.6381385 -5.4010983 -7.3664474 0.100327805 0.043130174 0.74785596 0.40748593 2.001079 -2.2548344 1.183177 -3.2153296 1.5320966 -3.0644262 3.5594695 0.07801226 3.197071 -4.836063 -1.1997652 -2.777573 1.4332204 -4.8581777 6.926602 7.0939493 8.278281 3.003807 -3.7785478 3.8918736 1.1873798 -4.974733 0.54758936 2.0206866 -3.1024568 7.617593 -3.5240836 -4.348612 -9.338257 -0.20461838 0.9370504 2.1264982 2.2501373 -0.8839179 -0.09361421 -6.6476684 1.632689 -4.490863 -5.4581294 -5.564868 -2.8038354 5.053839 0.104922265 1.290354 -4.377528 1.6363924 2.1725492 -4.0244036 -4.867914 -6.2572265 -4.937068 8.612471 -6.7697105 5.3763804 2.6474793 1.4718611 8.208735 3.3420942 -2.4869652 -7.9462028 -1.9836185 12.228876 -6.1951566 8.582971 4.261559 0.3156203 2.2980387 6.391606 0.9412999 -9.737847 1.682631 9.101903 3.4593773 -3.4948046 -7.6898646 1.6323177 8.166571 -2.9074674 -2.6346807 -1.4707354 6.9520507 9.877954 -5.8282285 -2.9850755 2.0691085 -10.21734 2.2685895 11.309741 -4.8190403 -15.994705 2.4299808 -2.244354 -2.861989 3.233819 0.069803715 0.931025 -12.008965 0.8696712 -1.4344556 -7.576089 -2.5535858 6.5634193 -3.9818006 10.215955 3.815437 -1.0211365 -3.302842 -1.7251376 -5.3753433 8.571085 -2.6964118 5.572262 -4.713438 3.012623 -1.1820984 -3.8874223 1.3350639 8.711733 -0.98658735 -2.4438581 -1.3605183 6.053685 -0.3356853 -7.7481766 4.6031322 -2.9993775 -1.5570073 11.345133 -3.9588125 -3.207668 -4.6899424 -5.88504 -3.7602015 0.7849634 -2.211235 -1.0362542 -2.606425 4.7204943 -11.35716 1.7805778 3.022477 -0.9049527 4.372576 -0.18139327 -2.319531 10.137166 3.6578588 -1.5294149 12.312677 4.4305406 6.499723 7.352645 4.4103894 -1.4897913 5.484185 -3.407352 -3.2308373 3.1946194 -15.275579 -7.502363 -5.219465 -9.092787 0.6530099 10.620346 -7.1435385 3.6739063 -4.7296786 -1.5077503 10.5043955 3.7637997 -4.868374 -2.993653 1.112972 -2.076351 0.8960165 4.615268 -0.42480722 2.188761 -8.09517 -5.2850676 -0.57315403 -1.6062887 -2.5307221 5.687096 0.19648832 -4.046177 3.0379138 1.7868857 5.992012 7.682637 -1.6375558 -5.59393 0.9684234 5.231647 -5.8253126 1.5454336 -8.971502 -2.6442435 -2.1300175 -9.901818 6.991165 -9.59825 0.030236065 -4.655853 1.8417088 0.53451383 6.464834 2.601032 -0.32970366 2.9253442 9.2518835 13.033768 -7.6788483 5.936612 5.5310187 1.0656826 -1.0598238 -6.3850746 -9.559772 -3.9476142 8.878764 3.628326 -3.316097 5.411109 -1.6020236 4.4515595 -3.6944802 0.7024288 1.3007257 6.9041114 -3.4790661 2.217596 -4.4791236 1.401193 3.1795053 -1.7142102 2.9952197	GSK3-XIII is a member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of quinazolines, a member of pyrazoles, a secondary amino compound and an aromatic amine.
5362376	-3.2468793 4.989321 -1.781289 -4.3818297 2.8863523 -6.9803424 -8.954625 1.620297 -5.637484 2.6743345 9.587478 -9.661821 0.25594237 8.424596 5.759315 -4.0195007 1.2554135 0.27902463 -14.478042 6.916862 -7.003257 -2.0216172 0.41742453 -8.579495 -2.151342 0.8206539 -1.3153628 10.429916 -5.557458 -5.045973 0.82156384 -2.4810452 1.7873162 6.5731936 0.41029114 5.611256 0.29893157 6.548423 -1.0181006 -0.75723815 -3.4973822 2.1042259 -0.7782216 -5.1347694 -3.0306044 -6.346884 8.701859 -6.1363144 -0.52958786 7.063139 7.2150784 1.1721987 4.3981476 3.5548668 -0.6062261 0.047400318 -2.4657648 -3.4241931 -6.3330956 -3.431476 -1.7605851 -2.2889194 -0.5668692 5.3488398 -0.6851886 -0.16918695 1.7292941 -0.48687527 0.36235183 4.789724 1.016198 1.2008458 -3.3711877 2.9397247 -3.500155 -1.1409731 -6.3549232 9.692874 7.983592 10.778233 -0.07196483 -3.4603424 -0.86059505 2.0090337 -0.14198346 -2.7204838 -1.55584 -0.96819204 13.840777 -1.9997191 -3.4796975 -5.4466743 -0.8764775 1.0684342 2.584443 3.1825855 3.088597 -1.5530766 -3.7220051 3.5889835 -2.0285842 -3.0270517 -6.984113 -2.094805 1.8790556 1.9985322 1.5723484 -7.379267 1.9702153 5.505454 -7.1269255 -4.174372 -7.7877812 -1.5598732 7.4642887 -1.9580679 4.242373 2.9542394 -1.24108 8.062407 5.3620234 -1.2147579 -6.9909334 -1.5092345 8.9646015 -10.536149 9.667545 6.395714 -1.1087301 3.8052578 9.3070345 -2.352585 -7.6961017 6.265597 7.076402 3.1721613 -1.4364543 -4.0024524 4.319472 4.7951994 -5.8352017 -1.7835195 -1.7654303 2.9196334 12.369318 -10.309137 -2.7348785 4.3664975 -7.2555313 3.313713 10.021019 -5.047242 -9.627676 2.056755 -3.8850396 2.9486995 6.548839 1.6794624 4.6793857 -7.0480504 -5.134087 -1.8452498 -7.304704 -2.9325137 10.468519 -4.7575665 10.708926 7.0618453 -5.055174 -3.163482 2.1897852 1.889133 6.542793 -1.7320409 3.3270779 -3.64744 8.714989 4.4878964 -10.618306 -6.034712 7.181493 2.0276997 -5.6851907 -2.2029011 6.8717427 2.8503947 -5.4391932 5.079537 1.0472926 3.527737 5.9190207 0.8384147 0.7910424 -1.4770414 -4.3049884 -2.7868853 1.9542575 -0.40920585 0.550743 -1.6654398 -0.9685502 -10.731504 4.053102 5.8451767 1.0863252 0.28036848 -1.9543397 -0.087703794 5.3665137 5.6948915 -5.001612 5.800014 2.1137717 0.08567168 5.199783 3.401893 -3.5564644 5.092972 -0.72359 -1.8743061 3.454022 -8.610913 -8.979487 -1.3417848 -10.9341345 -1.8113298 6.7246103 -1.5316458 0.96705216 -1.340752 1.3731213 12.512427 -1.1711001 -4.566456 -0.97597694 2.843775 1.3405836 1.2948639 -0.0646608 0.027562186 2.1236455 -3.3812308 0.10085186 -1.3316957 -0.030803114 -2.262829 6.052125 -2.6175966 -4.529984 3.7135425 0.63243645 6.9821134 8.473167 -0.14137058 -8.309928 -1.3073125 2.8677475 -6.229681 1.1771902 -6.3518996 0.6366796 -4.6869555 -4.728672 2.8735847 -1.9843941 -1.5014051 -2.3007743 3.1171868 1.4304086 5.080197 2.058776 -4.8001585 2.48735 7.400402 15.002379 -5.343469 2.8302112 3.314856 3.600277 -1.3931338 -9.240587 -9.298414 -8.422626 8.63636 11.166389 -3.3410335 8.064457 -0.51173073 7.500162 -1.5368161 5.648237 1.1756341 9.279004 -5.2235184 3.2893157 -5.5529265 -1.2780608 1.9946452 2.1667776 6.4069843	Tamsulosin hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of tamulosin and hydrogen chloride. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It contains a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin hydrochloride.
61975	-1.1925861 2.0634787 -0.56294656 -2.887413 1.7291024 -2.8820176 -0.5634074 3.2622676 -1.9997711 1.7773196 1.0313598 -3.1845014 0.97636116 -1.7581631 0.14189732 -3.0938325 1.2133665 -0.52446985 -4.7662416 3.059693 -3.0547101 -3.937608 -2.9891891 -5.9771852 -0.88901013 3.4008856 3.373172 2.847332 -2.557526 -4.506629 -1.2851784 -1.7626532 0.92061174 4.2323794 0.5650658 3.9945104 -0.024330545 6.033143 -0.29792398 5.0555544 -3.7330718 -0.7465699 -0.10465716 -0.07652892 -5.1302924 0.5727835 1.0496793 -0.008505404 -1.2526263 3.7691934 1.9334339 2.015809 1.1942055 3.8507662 1.783703 -1.3848081 2.6242547 1.3064549 -0.33280522 -2.6183734 1.292884 -1.5889413 3.458568 2.338584 -1.0344225 -0.3130505 1.9951229 1.009624 0.27599558 0.11195007 2.5863001 2.0617206 -2.5098944 1.2419784 -0.4519263 -1.2691425 -1.799252 0.4531092 1.2984889 1.7042454 -3.0658355 -4.1119165 -2.3896654 2.9791772 1.0011108 -1.9854201 -2.0727527 1.8259867 3.376537 -1.28826 -0.8670541 0.8582913 1.2939891 2.8060408 0.67142 0.2190196 0.3040995 -2.296361 -0.6169592 1.2746365 1.1194643 0.6796135 -3.8494794 -1.8527029 -1.0807828 -0.003171429 -1.8374108 -0.019935884 0.67358994 3.1403003 -2.700079 -0.5562016 -3.0255737 -1.0243567 1.3051631 -1.9928566 0.6323072 1.5104058 -1.4898558 4.728039 2.152652 0.44700152 -2.4527385 -0.83419514 0.6607285 -3.2303686 3.017978 2.399689 -1.2273816 2.986388 3.7540188 -0.45981222 -1.5919329 1.5773945 3.6528668 -1.046015 -0.8938045 0.17700496 8.277122 1.9429032 -1.1408001 -1.5060651 1.2648293 3.8194747 3.8013933 -6.059339 -2.6623912 3.8987937 -3.7663038 1.2447932 2.3060768 -0.70670784 -2.0012894 1.4189872 -0.98812103 0.2995043 5.7473073 3.1780798 4.3507924 -1.3659999 -5.80723 -0.2836173 -2.7250445 -2.733636 2.9117768 -3.2469232 4.532707 2.1849422 -3.1893837 0.45393482 -0.84769166 0.64693785 2.3910754 0.065107115 0.21685801 -0.41858804 5.8744183 4.701456 -5.319794 -4.446085 3.4579272 -2.123174 -3.1167238 1.8660156 3.8756998 2.9786775 -0.7540256 -0.6864216 1.7173414 2.5034928 3.855978 2.9168549 -0.106157824 -0.60439944 -2.2544172 1.5057356 2.7731018 2.3193777 2.087706 -2.0284402 -3.7500575 -1.4766893 1.2293837 3.8666987 -1.6607748 -1.6853225 1.4155008 1.8475024 1.3643278 2.0809476 0.36232096 1.7293375 0.6558163 -3.3229814 3.4928496 -0.07201814 -4.719313 -2.171399 2.3185024 0.09628433 -0.1378735 3.4393816 -3.1676018 3.6462197 -3.6843011 0.039825767 -1.0564342 3.2770555 -2.2103882 1.2910901 -2.0109694 0.0031111762 -3.8420212 -2.0910428 0.86590266 1.1013443 2.7184172 0.8254464 -1.0695001 0.26989132 1.6002649 0.49674073 -1.1921959 0.7189784 1.9626391 -2.7017848 1.185305 -1.0141973 -2.3119931 1.0886871 6.0590405 1.0853357 -0.8505954 1.2790738 -2.358608 -1.9339736 4.0875807 -2.6165254 -0.56962425 -2.4011211 2.168663 -4.7180085 -0.7867335 -0.64432263 -0.49583057 0.87732494 3.0272756 0.5044806 3.0242167 -2.625748 -1.4338974 1.7118683 3.6783574 2.6071484 3.2077434 0.21634685 -2.4414115 -1.466566 -1.0265094 -0.07545954 -3.09866 -0.23888238 0.84957516 -1.3457268 4.2594366 -0.8983792 0.56038356 1.0058982 3.4284983 -1.9133811 5.840445 -2.5215926 3.365805 -0.64416075 -0.39131397 -4.5499134 0.67327416 -0.46539816 4.2532887 2.767591	Ethylenediaminediacetic acid is an ethylenediamine derivative in which two of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has a role as a chelator and a bacterial xenobiotic metabolite. It is an ethylenediamine derivative, a glycine derivative, a polyamino carboxylic acid and an amino dicarboxylic acid. It is a conjugate acid of an ethylenediaminediacetate(1-).
6610292	-3.1227348 4.061151 -1.7138861 -3.389378 -6.158027 -7.082381 2.2532623 -0.46187997 -0.49185467 1.3371489 3.272079 -5.6936893 0.6154223 1.8683722 0.56653976 -2.3340275 1.0020628 -2.9076648 -11.255869 4.7248926 -6.2942505 -8.516927 -3.743305 -5.2665715 -5.217582 2.0541112 2.0120697 6.0548797 -1.6623774 -7.6813955 -0.51319706 -4.05929 0.93329215 8.953957 7.09272 4.0799923 -2.8611233 3.4439082 0.6828819 4.345706 -1.7996634 1.5074679 0.09637279 -2.5237536 -7.248526 -1.7384405 1.6536046 2.8823524 -1.3000575 6.8255596 6.540143 -0.6666016 2.535044 4.072567 6.150901 2.3460572 1.6774982 2.5343828 -0.9727423 -2.3907304 0.44313687 -4.0402875 3.6795323 8.709679 -7.1991396 3.1173224 5.5840216 4.63681 -0.37697956 -1.1419754 -0.31766164 7.29035 -8.538159 -2.1133187 -1.7572708 -1.8462543 -7.147255 3.021367 1.3246858 6.5213857 -5.7831783 -2.4878514 -1.0287663 6.7349296 4.1518536 -5.1787744 0.34814167 0.25664145 6.6287913 -1.0574414 -2.25327 -1.0546682 -0.73243964 4.1602664 -2.5183136 3.8802009 2.9413626 0.70356894 -3.9783561 -0.8953838 2.8100584 -1.4334359 -4.834954 -2.710647 3.327847 -1.794812 -2.8784072 -0.5126969 -2.8636293 6.1436105 -4.3170524 -3.7275221 -4.7333784 -0.66343313 1.8249435 -2.7087169 0.92214143 3.5907006 3.6392365 6.19205 -0.26985002 1.5031927 -4.51524 -1.5484304 3.8769295 -7.7097025 11.548678 7.4719586 -2.8612032 4.312967 6.872492 -0.08435786 -9.30194 6.679503 8.631734 0.26296508 -0.38967684 -0.081653476 12.357077 4.648093 -2.294905 -0.69429445 -1.0462797 6.0237756 9.544464 -7.83335 -4.68367 5.4250903 -4.567553 -0.04891026 0.38728386 -1.0694389 -10.120175 3.7706726 0.26956543 -1.8772999 6.757977 3.3259497 6.267844 -6.8489046 -7.572359 1.9199814 -3.6625438 -3.7983074 -0.24141842 -4.8158917 11.997263 6.3849926 -7.108738 -0.31279904 -1.1540807 7.4119854 2.4206576 1.3653765 -1.6202402 -3.8783064 8.255867 8.859968 -5.3607335 -5.8975983 0.83828115 -2.1207745 -6.568568 2.7317274 3.163997 1.0184562 -5.422524 3.6143966 3.4468575 2.8436625 6.840581 6.914718 3.798149 -4.372761 1.4901845 0.14485133 4.809921 1.7023653 2.384166 -0.34339222 -2.0063531 -1.8295672 3.180515 7.229575 -0.9559345 0.039647687 3.7705605 -0.5382987 3.1199203 2.8122642 2.8634267 0.10274561 0.5794136 -1.6359397 4.75595 4.5887733 -4.4638615 1.9283633 3.1197748 2.7983043 1.354904 -1.343081 -3.38782 2.8529856 -8.909369 -1.3308079 -2.4629743 2.2405715 -2.8741913 3.7409608 2.5091236 5.05553 -3.4953444 -2.1219537 1.9992207 0.14598098 2.9056175 0.36160648 -3.3483853 -1.9855918 1.0168455 0.44630885 -2.2320237 -0.3867079 0.58527184 -3.7472186 0.8538704 -1.8126324 -4.8422585 -1.8585635 7.432353 2.1444542 -1.1421677 5.081285 -1.3071485 2.1349506 5.6442876 -3.3370457 -0.011519298 0.6045522 -1.5596406 -3.9022784 -4.909554 0.7474379 -1.2819779 1.070213 4.66238 0.8596281 6.7524643 -3.6027715 -0.3436973 -2.2233863 1.1578109 6.2837667 6.885116 -0.93600625 -0.24919982 1.2047623 -0.77806556 -3.021844 -6.7517176 -0.1336816 -0.54549515 4.6992874 6.707643 -2.4913878 -3.201626 1.9315999 6.0512958 1.2262403 7.38041 -3.781368 8.9461975 -5.547823 -1.3380482 -8.454337 0.6346483 -1.6760628 4.0567274 1.7196505	Lactacystin is l-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group. It is a lactam and a S-substituted L-cysteine.
50900596	4.930348 4.940752 -1.4987376 -3.534034 -4.3238354 -4.108132 -6.6613545 -1.0257849 0.4412449 3.6551087 8.916737 -7.831182 0.8337343 11.5884 3.0182872 0.9834069 8.197775 0.15249419 -8.894565 4.8985953 -3.7549736 -6.8704467 -5.22592 -2.9130716 -5.210306 0.005991988 -1.7057425 12.159701 -2.6560042 -4.9252996 3.1511111 -0.71470433 -0.43122706 5.9715333 8.265066 1.1348623 -0.8183248 3.8388898 -2.762409 -1.8613486 -4.1345816 2.3262043 6.7935324 -6.0677686 0.6952406 -3.9529042 5.204188 -3.0805476 -0.9276973 5.5718884 7.153359 -4.2034383 2.3344016 2.6938734 -0.5091076 5.1584506 -2.2959292 2.604911 -2.5914326 -0.63400584 1.0963869 -6.196689 -3.6496987 11.115019 -1.5703756 -2.426831 2.3657944 3.9253385 -0.14525057 -0.045832656 -2.1266274 1.2234341 -3.6297085 -1.3890499 1.6577816 -3.0641718 -4.569879 12.168616 6.694004 8.122565 -2.0743654 -1.7596784 -0.3921405 6.032819 1.5322713 -4.509478 1.2381734 -4.8079596 14.022409 -5.292627 0.45259285 -3.2962284 -4.1312757 1.45635 -0.80282634 5.985771 0.045790493 2.7061222 -4.8558993 -0.01888059 0.6562639 -9.704753 -6.7130904 0.21868616 4.628325 3.4598637 -2.9098673 -8.085784 -2.7232654 5.4717607 -4.6565413 -0.6778748 -0.73085755 -1.0494609 9.026594 -4.1065893 -0.026585013 -0.30901715 5.208626 7.5688677 3.2906585 2.0684597 -4.7920504 -1.4617991 9.689653 -11.1799755 9.480961 5.1387033 -1.7974097 5.031937 2.890656 0.19666734 -11.606713 2.7895 10.776098 5.433115 0.96191657 1.3546112 7.0772667 8.606331 -5.2065635 0.04204257 -1.4980081 2.7705774 3.9573224 -8.240667 -6.1503816 3.7985928 -4.2550325 1.320469 -0.06882013 -1.2961956 -10.111416 3.443564 1.9834541 -0.50057244 4.14152 3.8810012 3.730257 -5.61576 -3.6943798 0.83822864 -5.4016995 -4.323111 -2.4954057 -1.0726504 10.548166 4.613191 -4.482801 -3.9954963 0.055564344 5.696122 2.1993275 -0.93428326 -2.717577 -2.8661451 1.6217356 5.3287706 -5.21185 1.245334 -0.35961214 1.3477159 -8.7453165 -0.9315173 4.8656874 -0.96611834 -4.438109 3.823825 -0.9128371 2.2459052 5.5423 3.316237 2.6230159 -3.1099844 -0.22879493 -1.127853 5.175711 -2.3858984 1.27999 1.607079 3.5020187 -2.0135658 3.6037774 6.5929446 2.2846065 3.0010192 2.6388044 -2.1006024 2.474758 4.0875845 -0.22254655 0.31564176 -2.9325542 -3.1877756 2.1263523 2.3527057 0.48305634 -0.27072942 0.67231345 0.85159105 4.3013396 -7.1687446 -4.5295477 -1.4262598 -4.4237585 -4.621149 0.8765664 -1.364555 1.7122703 0.5100413 2.7136593 5.16076 4.5989347 -3.988971 1.3739274 2.1362693 0.87131107 1.352877 -1.1712303 -6.015125 -2.733993 -3.880504 -4.7016554 1.6755067 -1.9163482 -2.0828588 2.1074548 2.472892 -3.3611677 -2.6723146 2.6370282 4.1492033 2.267228 -0.5997219 -1.4363837 2.8532355 3.1482372 -5.195275 1.6853076 -2.4226818 -4.5962987 -0.44409886 -6.45555 1.7406042 -5.110969 -2.0954742 1.543899 -0.46115315 4.267329 1.641048 3.0905774 -4.0432835 -2.038166 10.805589 9.79505 -2.3800664 2.4163437 3.6064355 -1.2555956 -3.476062 -10.977043 -6.3008747 -5.379769 5.8824573 4.415036 -5.4717736 -4.562291 -1.6966121 8.171283 2.6290383 3.1729298 1.179147 11.490386 -0.7134222 -1.0847033 -10.307745 0.30949813 -3.4978137 0.49149886 6.3604417	(-)-(4S,5S,10R,20R)-12,18-dihydroxy-7-oxo-abieta-8,11,13-trien-20-aldehyde 18,20-ethyl acetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether, a tetracyclic diterpenoid and a cyclic terpene ketone.
9294	-2.1331575 3.2537766 -0.81760615 -2.1486995 -0.14644207 -3.4539676 -4.046423 0.37058452 -4.1858435 0.62493104 3.363968 -2.8408287 0.4727202 2.4142756 1.4773289 -0.619287 -1.2990084 -0.75933844 -5.253302 2.8807812 -4.077819 -1.3659286 -0.932354 -3.007257 -1.2887993 -0.44920626 -0.0008549094 3.1762486 -0.84344995 -3.5044084 0.5256876 -2.37843 -0.38088024 2.0219579 0.9847024 3.5688953 0.9666754 1.0051494 -1.4335277 0.7286444 -2.0543044 1.1322074 -0.07341629 -1.0601836 -1.9753971 -2.0101166 3.7872741 -1.0658782 -0.42570147 2.9518657 4.187952 0.696422 1.0961354 0.23328957 -0.8794106 -0.8854538 1.1818 -0.16690314 -2.4813497 -0.7132369 -0.5223179 -0.7793282 2.3457696 3.0589306 -0.50268626 1.6322969 0.50588584 0.032006245 -1.5169842 0.7433067 -1.0225044 4.0714545 -2.5648866 0.15151073 -1.4356437 0.22655934 -2.3135672 2.807114 1.7770568 4.886225 0.029691458 -0.5445293 0.64236164 1.6466513 -0.98115814 -3.0957046 2.164964 -1.8445923 5.531316 0.6159927 -1.5505489 -4.296222 -0.65430236 1.9009957 0.52144414 2.8923233 -1.0224319 1.0801263 -3.9011526 0.2828558 -0.3074783 -1.1997881 -2.2477734 -2.2054694 1.9925677 -0.36232066 -1.407018 -1.0783224 0.13688552 0.6145406 -1.3883643 -5.245248 -3.9565482 -1.1081061 2.8227754 -2.2480676 1.349381 2.1600018 -0.28899843 2.2995253 -0.06947025 0.31387526 -2.6870725 0.17398053 3.9868526 -3.7850156 3.0974858 3.8470557 0.079381086 0.115707435 3.8080807 0.41712645 -4.2955103 1.6298445 1.6170492 -0.48493797 -3.0265605 -3.1727705 1.5303553 0.6055938 -2.119618 -0.36305732 -0.012020292 1.9877108 5.522439 -4.726323 -0.0608014 0.63156974 -3.113231 0.8468724 3.2741165 -3.2199047 -6.9191313 2.6008108 0.73515314 -1.0832835 1.3880483 -0.094754934 0.95105994 -4.514172 -0.52747667 -0.4891491 -2.1654234 -2.397859 2.158302 -0.13592584 5.4752436 2.1645918 -0.7671988 -1.981927 -1.3575578 0.4118756 2.585347 -0.09899828 0.5626587 -2.292122 3.4592988 1.8239458 -5.001397 -3.6836643 3.218386 0.17794424 -2.2015464 0.7389455 2.5662646 0.964713 -3.020018 1.8974606 0.027251512 1.2208334 3.3248408 0.31441978 -0.7648514 -2.8437083 -1.3188748 -1.4318297 2.0360055 1.0760156 0.20776719 -0.32326925 1.2179344 -3.126378 2.20292 2.2170644 0.8879937 0.073426336 0.5439032 -0.6247491 3.1815622 1.058295 1.2800109 1.8653463 -0.097862944 1.5056645 1.0943031 2.0300078 -2.0664074 2.2060041 -0.47487998 -1.6037648 1.4262836 -4.056485 -1.8786712 -1.6640431 -5.0869946 0.23905945 2.6917696 0.23864016 -1.1522022 1.2367415 0.6608025 4.8291945 0.13477942 -0.8130792 1.3318288 -1.0546774 -1.9200711 0.1388494 0.22054285 -0.8681129 -0.37884265 -0.92561775 0.50583094 -0.7644278 1.0492322 -0.635589 -0.31647998 -0.93894506 -3.1585822 1.9391178 1.2814997 3.8740659 2.541863 0.47961414 -2.6636639 -0.48314178 2.244645 -1.7436086 0.39489505 -0.72831595 -0.45848554 -0.45270726 -3.0286636 0.98130035 -2.4022284 0.19352913 -0.20589328 0.98429346 2.439978 1.7305701 1.6368036 -2.4280264 -1.0633821 2.4635942 6.08862 -2.4918835 2.167166 2.433695 0.27239048 -0.3935275 -4.251628 -3.196068 -2.7793427 5.270645 4.457257 -0.7364283 1.3011886 0.9062283 2.8962429 -0.62241995 2.6617353 0.515664 4.068599 -4.0783834 -0.57574993 -4.1147513 -1.6637105 0.74356997 0.22302973 1.8292211	(-)-ephedrine is a phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively. It has a role as a nasal decongestant, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a bacterial metabolite. It is a member of phenylethanolamines and a phenethylamine alkaloid. It is a conjugate base of a (-)-ephedrinium.
91972258	2.6561372 4.5509195 1.6187638 -3.8204548 -3.8996696 -6.5131483 -5.202147 1.098004 -6.367716 5.4200106 7.529464 -9.384315 1.0230392 1.0113916 -1.6418759 -1.046021 0.418662 0.032372788 -7.9841914 2.7656138 -7.2770634 -5.964916 -3.4834962 -7.371125 -4.740179 5.652784 2.3777378 9.328707 -2.684225 -6.1398535 0.53414017 -7.376649 -4.4711623 4.588413 8.415332 2.7867975 -3.4518893 5.957986 -2.3728456 6.1542106 -3.5685549 -4.8998957 -0.04270933 -1.2224339 -5.013245 -0.3945716 0.12406954 1.3017743 -1.6421483 6.2343526 6.48552 0.53296804 3.5782888 3.8721118 4.058305 -0.9456245 1.5182638 1.6405712 -2.8327491 -2.2422023 -1.6628723 -7.289814 0.79789037 10.11128 0.55942136 -0.6045778 4.9638653 1.954112 2.1447868 -3.633303 -0.12585208 3.2533748 -5.6404514 -1.4165449 -0.7302814 -1.1411853 -4.498156 4.648965 1.2741175 3.0408132 -3.7742643 -1.0482318 0.0069053695 6.6035852 2.8940315 -4.2278566 1.5230501 0.9404004 8.347583 -3.4183936 2.395225 1.7128552 1.6359588 -0.75492644 -2.9515252 5.3786116 -1.0727878 2.0114827 -1.6300845 -1.0921674 3.1638582 -0.7663796 -5.681456 -2.3409188 -0.7955445 0.33401775 -3.1650727 -0.033242166 -1.5509435 6.6761374 -3.0140407 -5.3312755 -7.236065 -1.4356561 3.427547 0.10277957 -0.7859085 4.916021 5.661025 5.671063 6.495346 1.400718 -3.7121875 -0.0024279319 4.447593 -9.702485 9.282349 9.600527 -1.8752903 3.6893327 9.547372 -1.6439064 -6.805612 4.9196463 6.406993 -0.87436754 3.8578923 1.769005 10.473404 1.2021291 -2.9131746 -1.3992587 -0.2957515 5.049286 6.504012 -8.117637 -0.2964379 4.8679338 -2.3966916 0.6080302 -2.2185292 0.05986151 -10.115277 -0.62694556 1.3590989 -1.5706564 5.063677 4.4350076 8.43069 -2.6376815 -9.468196 3.1988406 -2.1323564 -7.505666 1.7508553 -2.4739025 6.2941666 5.966968 -5.808905 2.836626 -1.4324658 7.986492 -0.434751 2.2986643 -2.9594579 -0.99040115 7.634042 8.557825 -5.116601 -8.006638 2.0336516 2.0425801 -5.946383 1.9129715 5.8448124 -1.3093963 -2.529216 0.56917447 4.1896987 5.988933 2.778957 8.305315 1.1287687 -2.0657408 0.848457 2.3739598 4.5012193 3.6465166 1.3335218 0.53980976 -0.84933126 0.43868726 3.8983083 4.0524125 2.488166 -2.09603 2.1416323 -0.46104592 1.5963159 1.87236 1.5483193 -2.3179622 2.7437043 -3.2336173 2.3332577 1.820796 -2.3018425 -4.48559 2.3365943 -2.3569326 -0.8458184 1.5885146 -4.480843 3.96771 -10.863417 0.41685307 -5.047341 1.0393884 -6.094713 3.771135 3.6851532 1.1687154 -2.6185055 -2.447236 4.8677816 -0.48750573 6.600355 -2.20102 -3.8893628 -2.5132914 -2.1038246 0.28959063 1.1871088 -1.073263 2.672276 -0.58052367 -2.214754 -0.05640793 -3.7616196 1.6557987 7.4096026 2.5742843 -2.6180346 3.489187 0.9004179 -1.6204857 4.875727 -2.5786653 -3.8534226 -0.090729535 3.2550342 -3.7688477 -1.8287838 -2.3843417 0.8397242 3.1872752 2.9270291 -2.104335 7.260887 -3.2205775 -1.2222043 -3.3743627 -0.8592485 0.34760258 5.6300006 3.55131 0.34907275 -2.181624 1.3768672 -3.5085068 -5.065189 1.5601698 -1.5897572 2.6108577 7.2486444 0.5687728 -1.2533957 -2.2295136 6.173536 2.5391304 6.101957 -0.08833876 7.0761976 -5.8634934 -1.3133156 -6.936692 -0.252262 -0.35462588 1.6977886 3.9093742	Ketomycolate type-3 (XIII') is the conjugate base of ketomycolic acid type-3 (XIII'). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a mycolate, a branched-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a ketomycolic acid type-3 (XIII').
91859262	-5.148931 10.646106 5.0614986 -0.875946 0.58649266 -30.783728 3.912496 -2.0532935 18.946787 6.5703263 -1.4822372 -7.2987046 -16.429329 12.607983 8.599682 -2.8583963 9.423067 -13.9168415 -38.432224 17.33001 -9.636463 -24.736498 -16.755686 -6.560435 -14.330371 4.038957 2.766392 9.667982 3.3317904 -9.581536 4.1881967 -2.5949605 4.065437 13.732306 27.690556 -0.55370206 -8.16071 15.65564 2.5756917 -0.026411407 -17.422083 6.192169 -3.5395958 0.94341695 -4.2797136 -1.0265238 -1.8520501 10.230939 -0.6628837 33.270573 10.806303 -5.0329313 16.079544 0.59763134 24.725174 1.4246038 -6.9895706 15.951356 -6.0243993 -2.1635616 6.6817474 -11.136907 1.4048188 8.885067 -9.723407 -0.100584865 6.8879657 7.6732173 -1.3038099 -12.660068 0.68136555 6.685479 -17.41883 7.271008 0.40631253 -10.975666 -27.285013 17.58257 -0.6166957 4.6011596 -16.181387 -10.556252 -8.136139 5.107556 8.654422 -3.9206862 13.600815 2.574827 11.790132 -5.4968157 -2.922265 -0.5040567 -1.0723182 4.955643 -3.2943933 -6.9911885 12.748107 5.0983095 1.9068565 -6.5515194 15.448129 -2.9124303 -20.812843 -0.3398068 16.073229 7.1566257 -2.2640986 1.622592 1.6460983 7.4078956 -12.33043 10.117762 6.388549 -3.0834491 22.641832 -15.495495 -5.6021757 8.558202 16.113514 11.789488 14.154086 5.487185 -16.619837 -6.0909615 9.9273815 -30.922144 26.089588 11.850926 -20.855412 12.366544 -0.64943576 6.066412 -20.04497 26.118835 33.217564 7.1680493 7.7655325 -5.887833 23.360926 22.062513 -12.880524 -0.5999288 5.096651 5.8017025 32.788094 -9.979271 -12.419377 24.686714 -20.417944 2.8839653 13.337166 6.6396003 -14.796183 6.7194614 -0.5296985 7.812668 28.711823 14.24061 29.95713 -8.054632 -28.178566 2.8478158 -12.756109 -0.22824913 8.557966 -3.5185127 43.24193 12.650961 -17.419655 -0.997719 13.27653 18.776373 11.363095 -2.162286 -5.2387996 0.9232143 18.144104 19.193218 -4.7406926 -2.7849562 -17.623096 3.223347 -15.682982 -0.05241237 0.7289027 -6.950171 3.8402123 -11.906351 5.353383 -1.5808129 9.895721 8.546515 4.369152 10.605336 2.5515022 10.097122 2.685885 1.2880663 3.583968 3.5259426 2.1142113 -1.8586566 8.720003 21.502922 8.016874 -0.75611186 -4.104646 1.5526398 -0.4427145 12.017603 3.3308227 -4.347868 -12.0719385 -6.28873 -8.596638 13.052921 -1.9291619 1.0471808 6.0878763 -9.44348 -3.529268 -2.2865012 -0.19720513 14.448825 -6.25458 -15.408106 -15.122708 4.4709177 7.714918 6.854575 0.44025797 4.032899 4.667704 2.6934617 -4.5451045 1.7719703 16.368689 -1.4912267 -21.586567 -10.088682 -5.908171 -2.0183055 -2.0906181 -3.1994083 13.349306 4.3051705 3.2991474 -10.995335 -3.7405634 -5.335655 5.746867 5.1439695 -10.664598 10.66418 10.384095 13.503988 0.3993132 -22.375362 -9.543629 7.5441546 -12.534691 -8.239066 2.9567535 -1.8885535 2.809697 -5.224011 10.814751 8.141014 15.823645 -2.424742 1.770063 -0.8781706 1.6188205 1.2262136 23.057457 20.655176 -2.81782 -10.081778 10.923459 10.263231 -0.27493888 -5.013766 4.0572295 1.6838655 14.534084 -13.612582 -9.906327 -7.23259 19.323427 5.7061214 6.290474 -9.806031 26.807606 -3.3607132 5.4523473 -23.192673 -3.879489 -6.681328 11.920828 5.38072	Alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->3)-beta-D-Galp-(1->4)]-D-GlcpNAc is an amino tetrasaccharide consisting that is alpha-L-fucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose in which the 2-acetaminoglucopyranose moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc.
23674745	1.0046258 3.9149837 -2.1485002 -1.7943556 -2.0143673 -3.6117928 -2.8830562 1.0900946 -3.5249631 2.924511 5.134163 -6.368525 0.50131094 5.6743326 -0.99410295 -1.7691624 1.170744 0.57054484 -5.007571 3.31093 -6.647057 -1.9215763 -3.3585594 -4.4828477 -1.523944 0.5974358 -0.35665527 7.2962832 -1.1565644 -3.1840582 -0.58630675 -3.679922 1.4145504 2.641231 3.6483004 1.5978439 0.77334017 2.032179 -1.4635822 4.925853 -4.135661 -0.52090645 2.770863 -1.4694678 -1.998053 -1.653501 5.9955606 -3.2082841 -3.1101735 1.7388966 6.625085 0.7227049 1.8661823 2.8819199 -0.16869324 1.399295 0.33567291 -1.417165 -3.2437837 0.1506404 -0.23958421 -1.4803911 -1.5430385 2.940714 -0.582409 1.892677 1.5218539 2.5300233 0.78731114 -0.80557954 -0.34755248 2.6726084 -2.310731 -1.7558585 -0.40768164 -2.65953 -2.2906857 5.271795 4.3524675 5.1833034 -0.8885528 -4.773082 -0.9195789 2.2739122 0.22550827 -4.194267 1.341052 0.471795 7.4084044 -1.957598 -0.48974723 -3.9082 -3.1247733 1.1547048 -3.362121 4.11706 0.31390828 -0.5060463 -4.683925 -0.54613125 0.9975831 -4.5786476 -6.2297187 -2.4508896 3.1262827 0.05659446 -1.676144 -2.5773442 -0.97305065 3.490114 -3.7754679 -3.3973935 -1.4210671 -0.73074305 5.864761 -2.054846 2.987658 -1.2843307 1.9791913 3.3422775 2.0574877 -1.059116 -5.685901 -2.1121016 4.209998 -5.8093953 5.8738256 5.9053655 0.11803182 1.744367 5.1078615 1.1046528 -6.866202 1.5794944 4.5992026 2.017854 2.319296 -1.0838088 3.6124003 1.7509966 -2.2706323 -0.5905833 0.37173346 4.385194 5.9724407 -2.7062025 -1.3646249 3.5849988 -2.1129127 0.94007146 2.476972 -2.891211 -8.380379 -0.09901989 -0.25432733 -1.1575029 4.8205147 0.35712767 0.67487895 -2.865859 -2.3318403 0.73480594 -4.5692196 -3.5812483 0.72483784 -5.4948854 7.663051 2.6977742 -2.303228 -1.8786736 -1.8427795 0.6769732 3.6804264 -0.11369915 0.68208146 -3.4393568 2.2973928 2.0259864 -3.74365 -1.4498748 5.675373 0.6144083 -4.1098914 -0.6551962 3.3946369 -0.87524235 -3.5057206 2.8155391 1.3949733 1.4010779 6.3269205 2.7329667 2.3040912 -2.0534918 -4.8125706 0.6765897 3.672918 1.4803298 0.10107097 0.4975292 -1.0845892 -4.6610265 2.7446792 4.6850586 1.9507862 1.6316409 1.8936611 -0.44124556 2.882514 4.3946133 -0.7583284 1.6621869 0.44657707 0.8170006 4.1114388 1.2422613 -3.3519127 -0.6079995 -1.260893 -0.48947757 3.0536432 -6.5997934 -4.8205633 -0.06982775 -5.7430863 -2.0180848 2.7323544 -2.329786 -2.0487428 -1.1566513 1.4742541 5.06954 1.2029622 -0.08867146 0.44847578 1.0194011 0.7018041 0.02077423 0.94987535 -0.6904377 0.17868471 -4.6689487 -4.14569 1.1152475 -0.4775942 -2.9057634 2.4049475 2.7239552 -4.578876 -0.09326291 3.8282263 4.7802906 2.012698 2.5178287 -4.115281 1.6794807 4.1261983 -4.770505 1.9930071 -2.4906478 -1.0901204 -1.4073535 -2.1846657 1.5560435 -5.026119 -1.1560732 -0.28796935 -0.25778672 4.219929 2.4743142 1.6281672 -1.0032576 0.6078989 7.0515223 9.147458 -3.8534503 3.177306 1.5222969 -2.9668741 -2.7464497 -7.7327237 -7.104315 -6.7417183 4.2328935 5.038654 -4.6659727 -0.3337237 -1.1071978 4.204857 0.41283965 4.4315476 -1.5703636 7.908667 -3.5451493 -0.57250047 -6.599621 -0.6443442 -0.1778519 2.4227543 2.997786	Loxoprofen sodium hydrate is a hydrate that is the dihydrate form of loxoprofen sodium. The parent acid, loxoprofen, is a prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antipyretic. It contains a loxoprofen sodium.
3678	-1.0959386 4.7718253 0.21362239 -3.6574817 3.4042253 -4.9094195 -7.020265 4.1760654 -8.585457 5.1701694 3.8517137 -4.7887244 2.027877 3.587048 3.0226579 -4.2981286 1.6752931 1.8479242 -6.4479275 2.648026 -5.316307 -0.7788276 -0.99466777 -9.546295 0.09362736 3.1940536 -0.8480689 6.1480255 -2.169223 -5.5498133 -2.0925663 -1.6102805 -1.099571 2.522482 0.35623834 4.40751 1.1457976 6.571032 -0.79477286 1.4901812 -3.8358061 -1.9815401 2.3373013 -3.869869 -4.9109964 -1.49557 5.16048 -3.0835538 -1.7271684 3.0747113 6.3357015 0.7557509 2.4564707 3.52318 -2.5229468 -3.6250966 -0.17649391 -5.6240215 -4.341833 -0.23776425 -2.2440562 -1.6926385 0.4767943 5.4092283 2.8046963 3.2479792 -3.2328064 -2.178193 -0.6938709 1.7357287 -1.9825813 1.3835751 -3.6817954 3.3616562 -1.8929898 -0.93748415 0.11018294 5.0021834 4.100037 4.6559978 1.0613307 -1.2628733 1.7062306 0.80759543 -2.1439903 -0.79758996 4.873223 -1.1095024 7.5034933 -0.79558104 0.7321956 -1.3269011 0.49955958 -0.7055519 0.19906315 0.4449543 -1.6748751 0.13217753 -2.5891342 2.3396745 -1.6736615 -0.9556295 -3.395703 -1.9503434 -0.30231756 3.3472304 3.4355059 -3.555745 1.8794035 3.4831223 -2.8788207 -3.045242 -8.660433 -4.022532 4.465985 -3.540225 4.0333805 3.8417435 -0.16470572 6.566604 3.6341755 0.613758 -5.906756 -0.80324584 8.359477 -10.192823 3.9235857 6.1652465 3.2422714 1.9364309 9.645434 -2.2419376 -6.814573 3.6192946 5.95021 2.7416608 -1.8463162 -4.2743826 3.530523 1.7067207 -5.7045803 2.057721 0.26008523 2.4527488 8.953555 -8.265091 -0.4495111 2.176267 -6.708187 3.8161073 9.247536 -6.9359565 -10.120659 2.424989 -4.002966 -0.2922098 3.0457587 0.99512964 5.132554 -6.4656577 -3.125401 -0.00095342007 -5.0715733 -4.068203 6.3682046 0.31574175 9.001749 5.4225087 -2.5197878 0.46679652 1.3478698 0.2803306 5.1535325 1.4209745 2.5524228 -5.669486 8.264104 0.7930701 -12.731892 -4.9943986 8.797989 0.9178518 -6.7811637 -0.631562 5.564482 2.2219028 -6.3002 4.571418 -1.6611624 1.6966083 6.742228 0.51690036 -2.9283583 -1.9054456 -3.1177542 -2.0224762 1.8099822 3.0134375 0.90830344 0.5981499 -0.9489131 -9.095875 0.8675183 1.945051 0.76946944 -2.4970908 1.7981884 -0.46615815 3.3375196 2.875996 -2.5009527 7.490323 5.509971 -1.3538439 4.4958987 -0.0313429 -6.1232457 2.2847548 1.6934578 -4.1288996 0.53634447 -6.622017 -5.6088514 -0.6764141 -10.314615 1.0358754 5.073203 -1.0429304 -0.21555293 -2.7132735 1.4571764 6.9212646 0.23043546 -2.63304 -0.88224256 1.7274742 -1.0845643 -0.6465621 1.782876 1.4579349 -0.55049586 -3.1253774 -0.8767801 -0.17376179 -0.7371335 -2.8154166 4.021126 -1.4559436 -5.514627 4.488878 3.0540073 4.291266 3.8936005 -0.77267706 -3.6285439 -1.970681 4.659225 -5.2147293 -1.1793802 -6.6006484 0.66425276 -1.9749824 -5.178139 1.0425754 -1.9129957 -0.14335018 -0.5804661 -0.9756787 3.2607267 4.7407966 -0.03667857 -2.2151778 3.1933255 5.746574 9.93174 -1.7520473 -0.47776994 3.465021 1.7289073 -2.296585 -6.686726 -7.988995 -5.6462502 4.3351507 5.1962337 0.8210045 7.6052346 -1.6783473 4.413632 0.25078815 2.9725006 2.9500158 5.330399 -1.373908 3.4451318 -5.435022 3.5002284 1.6513294 1.7432458 5.069984	Alverine is a tertiary amine having one ethyl and two 3-phenylprop-1-yl groups attached to the nitrogen. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used (particularly as the citrate salt) in the treatment of irritable bowel syndrome. It has a role as an antispasmodic drug. It is a conjugate base of an alverine(1+).
50897	-2.1333036 8.114102 -0.5369417 -4.101785 3.489723 -6.986651 -10.42315 1.2584281 -4.399993 2.9716334 9.601792 -6.7298307 1.1069525 8.799248 -0.04142332 -0.1221359 2.7567613 -1.2305651 -13.493793 6.341298 -11.493973 -0.43432707 2.5107744 -10.00165 -5.3269677 -1.7311002 0.2075926 10.1625805 -1.7639248 -3.3293035 -0.28885877 0.45788896 2.8796778 6.3659515 0.38841006 3.7364998 7.0493665 4.6911955 -1.5041163 -0.17409602 -4.234441 1.6005121 -1.0536872 -6.037735 -6.3052793 -7.299985 7.405262 -3.9946191 1.3748364 3.431046 9.383665 4.4948597 5.310031 0.82901824 -0.13328314 -0.78050417 0.08510954 -6.4077086 -5.890929 -2.5949643 -1.0485156 -2.1088781 0.3056689 4.530351 0.87166667 3.1187425 2.1856818 -2.277992 3.8652828 3.7540822 -3.079157 4.2355947 -2.9474201 3.4973967 -5.742667 -0.4540699 -5.343383 6.860255 7.5748167 4.1790314 4.0890813 -2.2992125 0.6797075 -0.42235148 0.8159827 -4.0420437 2.1340005 1.3955501 13.889344 -1.8096492 -6.39367 -9.98894 1.6172233 1.8073132 1.4408845 1.3249762 5.467824 -0.90096277 -3.6892085 3.9358191 1.7545531 -0.7851318 -1.8158445 -2.1058505 -2.578841 4.1942215 1.0651546 -2.1732395 0.14186509 7.4848495 -5.4801884 -4.5648713 -5.3611145 -2.8404934 2.0017762 -3.4463677 -0.89050037 3.8034382 2.3672638 3.510425 6.3466597 -3.9596665 -8.386843 -3.7545395 6.0780034 -10.462135 12.006365 9.441059 1.5605891 4.256256 8.397086 -3.2909956 -11.483244 7.3393116 7.7665114 6.6983376 -2.1191413 -4.821581 4.420991 3.7372327 -3.1393797 2.2171662 1.4490057 6.927623 13.564874 -15.183448 -3.1702812 6.169825 -8.362732 3.5821352 6.5678625 -5.6196175 -9.508793 5.221522 -2.456575 -0.54740375 5.2874966 5.747019 5.326894 -6.489045 -2.1430635 -0.91384214 -5.565933 -3.575016 2.734244 -4.460206 14.039541 4.294057 -5.9457664 -2.3426614 0.69599354 1.6860081 8.624573 -0.48991942 5.959672 -8.210997 10.168332 0.7343958 -7.611208 -1.9731536 8.816528 1.9061662 -4.3020854 -2.2255547 8.91167 1.2588911 -8.732657 3.630267 1.3152561 3.2781203 12.202447 2.801274 -0.19099146 -6.571768 -2.3416018 -4.3379874 2.8118124 -0.15401316 -1.3952808 2.8821695 0.6273408 -5.391752 2.687924 4.609575 0.017058566 2.4577725 -3.037843 -1.6625863 7.277444 5.323822 -4.780946 3.41803 2.470848 3.6369803 5.4704895 6.5703273 -5.660525 5.9476247 -1.10442 -2.2605488 4.596791 -9.29688 -10.563732 -4.3850904 -11.422052 -0.23365459 4.305584 -0.74612063 1.641394 -0.70566237 4.0239406 14.873523 0.7463099 -6.1287966 -1.1225666 3.4396067 0.23661429 2.8338883 -0.15075502 0.20119877 1.3144405 -1.6790812 0.657937 2.2197042 1.5232784 -1.0965798 5.8964286 1.1652882 -7.692936 2.3772926 1.1250176 8.187276 9.117769 -2.143369 -9.042903 0.98010916 2.760691 -8.3549 0.8798494 -3.560703 -2.2438571 -0.0110061765 -5.004881 0.1390591 -3.299465 -2.4995914 -2.1935558 0.15339659 1.5819535 2.151209 4.2294345 -4.0784307 4.0676727 6.5446568 16.726303 -3.9359162 3.0369377 2.0480583 2.0561361 -1.1689306 -9.574032 -6.546151 -10.359529 7.7422557 6.855398 -0.56359893 2.2441556 -7.4337745 2.548737 1.2959951 6.158866 5.100446 10.030821 -5.775922 4.2349415 -9.159973 -0.86603576 5.595726 1.5133892 5.670522	Butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate is a carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol. It is a carboxylic ester, an organofluorine compound, a member of pyridines and an aromatic ether. It derives from a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a butan-1-ol.
50906608	-1.8814054 -0.23672368 1.6336491 -0.5502314 -2.017219 -7.762298 1.6672026 -0.23262537 4.4672256 4.9082127 0.65185666 -1.112098 -2.6020198 3.8220575 2.5628593 0.01492241 7.249033 -4.010912 -11.585344 4.7310762 -4.4942284 -8.956901 -3.156806 -4.59548 -4.972466 0.46616733 2.1932836 7.059736 -1.4177237 -3.8380957 1.3328642 -0.9622614 1.5181023 6.9389334 7.489635 2.0776083 -1.0723276 5.265747 -0.58292186 2.3558962 -3.7493014 2.2241592 -0.23704943 -1.6173011 -1.9644175 -2.1939828 1.7247506 0.88566077 -0.20254315 9.903797 3.8880754 -1.2223614 6.8817163 0.27466005 7.1758103 3.4703822 -1.735894 4.43218 -1.7592298 -2.3714385 4.1824417 -5.274725 2.27365 5.3201337 -2.2570252 -1.4830621 3.780616 3.0524116 1.0705616 -2.4608119 -0.80596733 2.733794 -8.131503 3.7060306 0.55652755 -2.7762895 -8.710158 4.4832163 1.531142 2.1403902 -6.3901157 -2.0402985 -1.8191718 2.9714134 3.5418208 -2.7059195 3.4649487 0.8723163 6.0234814 -1.2264789 -1.961793 0.6266458 1.3429354 4.027835 -1.34826 1.1936972 4.131369 2.8048146 1.9748832 -0.89494884 4.4192986 -0.34485024 -4.325828 -0.10978493 4.2252264 1.5757836 -2.8903117 0.40010568 1.166426 5.6487846 -5.990564 0.7439846 -2.826806 -2.3406637 4.2913246 -3.4368863 -0.8835931 3.2694683 3.8614895 3.1525178 3.0015674 1.3952303 -2.9096313 -2.4821718 2.7542076 -9.723884 9.002878 4.217314 -5.7331233 7.3218513 1.697409 1.0969231 -7.6026797 8.657931 8.254725 1.1474706 1.3246906 0.77605724 9.393861 6.1371922 -5.5083604 -1.1886051 0.8772925 2.924932 10.026546 -6.647619 -4.1925616 8.026672 -6.887303 0.8735745 2.7845898 -0.882288 -6.2322206 4.8339972 -0.89565206 1.7289013 6.7008324 4.547831 10.741822 -3.333051 -8.758594 1.8561246 -5.509592 -1.6188478 0.96885574 -0.60819674 13.078298 7.2111144 -7.5726576 -0.85213107 5.796946 8.101624 2.697075 1.9166088 -0.86960936 -2.2562475 7.4970503 8.926809 -3.6965895 -1.1046724 -1.2860854 -0.7682878 -4.911597 0.69502264 0.8849702 -2.4896517 -1.1703401 -1.0103136 1.2042513 1.1401483 3.8841567 2.4194262 2.7333171 1.4927429 3.4250917 4.0600896 1.4843812 -1.0174022 1.8131611 1.6232315 -0.89597535 -1.6176066 3.3616188 6.533361 -0.48095763 0.10307865 -0.10653465 0.54310775 1.163622 2.6576657 2.5080965 -0.9238809 -2.4905322 -1.0603998 -1.8579761 4.6303368 -2.5843947 0.86064017 2.8171535 -1.171077 0.7880329 -0.66696745 -1.0831475 4.514682 -4.721976 -5.1897583 -3.9014297 3.288473 1.856659 1.6316407 1.5763507 2.4160466 -0.276603 0.23015012 -1.3721646 1.0607538 3.98076 -0.84572923 -5.9572554 -4.075061 -1.3109394 1.7433559 -0.2087043 -2.0401525 3.8316054 1.8818811 1.5477362 -3.158447 -2.706862 -2.3234186 2.835561 4.0429044 -1.3972766 3.9070904 0.27508783 2.656608 0.5837156 -6.132017 -2.0072043 3.172759 -3.5282497 -0.4147188 -1.3515173 -1.8312054 1.0562959 -1.3733456 2.9877949 2.2594078 5.7956433 -0.44130847 0.74693114 -1.9858122 1.4988226 1.2106847 7.009984 2.6962688 -3.5477498 -1.7604531 1.8871753 2.4524312 -4.608367 -0.2408769 -2.0485165 1.2121513 4.5745068 -4.4582863 -2.7280107 -2.1638298 6.6920595 2.4902828 5.206609 -3.6193893 10.141687 -3.046575 -0.59510654 -9.828666 -1.187701 1.5181198 3.866335 2.5729015	Beta-anthropyranose is an amino monosaccharide consisting of D-glucose having a 3-hydroxy-3-methylbutanamido group at the 4-position, a 2-O-methyl group and lacking the 6-hydroxy group.
439276	0.76599264 5.821185 0.86081374 -1.1545213 0.25968468 -5.0570207 0.35916573 2.3215327 0.9100393 1.8594241 3.1044736 -2.4451053 -1.6368387 1.3267182 0.082743704 -0.16396514 0.82333475 0.014206864 -6.456544 3.68557 -3.420329 -3.6210377 -3.3620374 -2.0405483 -3.2001083 0.58144057 0.22646675 2.0174775 -1.1000628 -1.947366 0.12677577 -0.49960393 -0.7375785 2.1618726 4.0375013 2.3883562 0.14388694 3.6761994 -0.99404156 -0.75470334 -2.213318 0.5960017 -1.7535181 -2.1740885 -3.4794981 0.89612275 1.2021999 1.0260305 -0.5222475 2.4783123 3.3335056 0.610159 1.9475534 1.2794456 3.107502 -1.2716402 0.47833815 1.075284 -2.2613025 -3.1728594 0.8197657 -3.6044052 3.90141 4.8343496 -0.32394987 0.28056705 1.3438883 -0.87945783 1.5433742 1.0152023 -0.082128346 2.5895727 -3.3287342 1.6842498 -0.42022485 0.68643 -2.8350716 2.8236551 0.51234925 1.5129426 -1.2920426 -1.4309853 -0.12804519 0.4205672 -0.21159415 -0.9484872 4.169386 2.1600275 4.85538 -1.1048689 -0.8748052 -0.6958147 0.8367555 -0.74947935 -0.6120123 1.3626556 2.7199495 -0.41880122 1.4723064 0.38019997 3.5759065 1.8234198 -3.4557512 -2.0041802 -0.91223323 -1.3481121 -0.5326706 1.6787757 1.433195 2.424926 -2.4660838 -1.8740906 -1.7026546 -0.49537227 3.041221 -0.88162345 -2.139291 0.41996136 1.6929301 1.564266 2.9460647 1.5243998 -6.4222546 0.20865749 1.1826761 -2.596627 3.8674188 4.2127295 -1.5608063 2.802051 2.155365 1.3329098 -3.428167 3.117572 5.6048193 -0.6889297 2.241315 0.2589974 6.193675 1.6736729 -1.5920229 -0.33927807 -0.3066876 2.389592 6.0187936 -5.012431 -0.9027858 5.4168754 -3.7323303 2.0093305 3.3295267 0.63985354 -5.2269444 0.45042187 -0.8131462 2.252803 4.5918555 4.925431 5.287539 -1.799025 -2.975722 0.11471665 -3.709218 -1.343417 2.0133727 -1.469756 6.5212035 0.1894595 -2.7769535 1.1348372 2.3117957 3.7509828 2.6222568 -1.8532718 -1.6899369 -0.4069425 6.1502886 2.9394088 0.027616888 -1.8406147 -1.3652873 -0.5343163 -2.7950819 0.4432705 2.6951513 0.67327297 1.8696514 -0.44978362 1.370601 0.26371062 1.9066021 4.0365014 0.8029804 -0.6925696 -0.26673624 2.1746225 2.187131 0.42670095 -1.8518627 -0.5465807 -2.2060218 -1.0545377 3.3585947 2.7007987 2.3038125 0.23361188 -0.7905597 -0.044231907 1.3164439 3.0511992 1.3647757 0.028614385 -0.88063395 -0.65679383 -1.2457597 1.1187978 -1.4683497 1.8411926 4.815165 -1.4631174 -2.217836 -0.1937173 0.12512663 3.268149 -3.5484173 -2.3377955 -2.1361215 2.091914 -1.0084722 0.48608354 0.69874823 2.2630765 -1.1895827 -0.13848786 -0.22707511 -1.6233481 3.2202744 -0.59777457 -2.8727021 -1.6979709 0.44636452 -0.05550301 0.7482644 -1.7449751 4.887536 0.23170225 -2.4281628 -1.1841948 0.7182605 0.9316979 2.0146089 1.1316533 0.124984175 0.5696038 0.4653545 -0.60735226 0.7378192 -4.292302 -1.250322 1.2426498 -0.3510696 -1.8613012 0.8915651 -0.5429681 2.2085059 -1.033746 2.144694 -1.3012263 1.6608489 -2.7528353 0.42312157 1.4909359 0.13999745 -3.1041644 4.654376 5.2351704 -1.238061 -4.920683 0.8703044 0.5693349 1.252592 -1.3840209 -1.7342594 -0.19628829 3.280639 -2.9768636 0.6158564 -0.2684334 2.291226 -0.3517593 1.744611 -2.431494 3.3177204 -2.4740772 0.4844364 -3.346265 -2.3958738 1.0300503 2.7422748 2.7284503	Sn-glycerol 1-phosphate is an optically active glycerol 1-phosphate having (S)-configuration. It has a role as an archaeal metabolite. It is a member of sn-glycerol 1-phosphates and a glycerol 1-phosphate. It is a conjugate acid of a sn-glycerol 1-phosphate(2-). It is an enantiomer of a sn-glycerol 3-phosphate.
75447	-3.9375744 5.8607926 -6.586623 -1.6761616 0.11077452 -10.13233 -8.537087 4.8831215 -1.0293726 2.575726 7.1999025 -10.431988 -0.53337765 10.792921 5.0432673 -3.7553184 4.446087 1.58659 -13.575259 3.7534976 -6.618677 -2.4901438 0.4714884 -6.073294 2.557368 -3.1582978 -1.7651877 7.888073 -5.798697 -6.076527 -3.1777983 -0.18210725 4.13138 6.2362623 -0.054772384 7.050109 0.496188 2.0245163 0.31994963 -1.1829392 -1.1876904 2.4351041 3.0741396 -5.1611834 -3.528569 -1.8497019 11.027929 -5.3296967 -0.9201379 4.2701297 7.505403 1.0354007 4.642182 5.6763067 -4.9521623 1.1344243 -7.1558304 -6.7703223 -6.088312 -2.8789003 0.83540833 1.9851292 -2.1670575 -1.1462665 -6.015208 3.173715 0.74193835 4.4297953 -2.87014 6.535963 3.7655463 0.09565014 -0.7340463 -0.68889713 -2.4262977 -4.691727 -5.985573 9.678991 13.056011 13.00992 3.8372998 -6.090679 0.6633866 2.93911 -2.736913 -0.7707463 -0.7426897 -1.0250587 9.867782 -5.3785386 -2.157081 -8.017408 -2.5235832 1.5124807 0.22004542 3.0964313 3.8090267 -1.9244245 -7.9455285 2.6880736 -7.078575 -5.0873747 -9.316578 1.0282707 6.0844707 0.273508 0.036076203 -5.8141265 1.6703886 1.7984792 -8.041585 -3.174745 -2.9230058 -5.083811 9.305291 -2.9566748 4.7257795 1.5621412 1.5094023 10.340257 3.0724316 -3.0478346 -8.420476 -4.3821306 9.93338 -4.7219434 9.2188015 4.687998 -0.18757126 3.9346688 7.0233293 0.42497325 -8.300326 2.5329537 9.819116 3.2007875 0.22410917 -5.436885 0.88080025 9.407088 -4.0940638 -2.8749392 -1.2012539 3.7250645 13.251773 -3.8178828 -5.3526473 4.2911167 -6.505235 -0.8165864 13.109047 -8.659568 -13.368832 0.49537247 -3.0322912 -1.0299335 5.619133 -0.48086005 -0.8628306 -7.7761674 1.0710204 -0.7099099 -9.544345 -1.0051075 7.469472 -5.9386334 13.012392 4.089175 -5.027674 -6.1402736 0.5540964 -1.2761236 9.950399 -2.2345448 3.4432151 -2.6886144 5.7449718 1.8709614 -4.0335126 3.0143402 7.4968643 1.3861191 -6.4151144 -4.1077724 3.8523707 -0.017752126 -7.5840154 5.9635577 -0.56533086 -0.43955445 9.762781 -1.0297408 2.2951343 0.19597217 -7.379698 -3.9240212 4.0547986 -2.6609917 -2.8665154 -1.9744219 1.0727762 -15.022495 2.6918871 3.7922153 1.7082646 5.7764225 1.2377824 -5.674517 9.438124 3.9967074 -2.7450469 11.243214 2.338864 6.7641706 6.283517 2.1690705 -0.308622 4.0566616 -4.557 -4.4614916 1.0725529 -13.648564 -8.853364 -3.333684 -7.5401726 -2.840522 9.343629 -5.1438546 4.3447165 -5.8708186 3.3615968 14.207965 3.373376 -1.8100915 -3.7775216 0.07332727 -1.1462227 0.36862448 1.6861829 -1.9052496 -0.47931287 -9.971607 -6.8960705 2.1238112 -2.9301965 -3.7506971 8.758821 -0.20103696 -5.8124247 1.7341548 3.9781153 8.418807 6.3569546 -1.6779186 -7.257316 -0.23109879 4.037094 -5.19006 2.324123 -9.151801 0.8727485 -5.086579 -6.710138 6.86634 -8.499048 -2.126381 -1.4217533 3.0495503 -0.14926746 7.1547093 5.0676503 -3.338735 -0.025183551 12.78248 13.7176485 -4.762148 4.9098005 4.7179275 1.4061735 -3.2047558 -11.282646 -9.932009 -5.9352183 9.920099 6.8794074 -6.9266205 5.4961176 -0.045918703 8.021966 0.57472175 2.874057 -0.6713513 10.400158 -4.827977 1.9682803 -5.6554594 2.535247 2.4655805 2.1143825 4.8810816	Lissamine flavine FF free acid is a member of the class of benzoisoquinolines that is 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid substituted by 4-tolyl and amino groups at positions 2 and 6 respectively. The monosodium salt is the biological stain 'lissamine flavine FF'. It is a benzoisoquinoline, an arenesulfonic acid, an aromatic amine and a dicarboximide. It is a conjugate acid of a lissamine flavine FF(1-).
14057236	3.6723108 6.897291 0.9903597 -5.535272 -1.7906663 -6.985935 -3.943809 2.4816408 -7.739631 6.2567697 9.308172 -6.896761 3.7317464 3.124341 2.1650429 -4.3238974 3.765418 5.011196 -11.762602 3.814039 -3.5082092 -3.4477155 -0.9289356 -9.203572 -5.229746 6.0645895 3.6014433 11.810795 -5.4200554 -5.7945156 -1.4322785 -4.3755817 -2.5857327 5.5987964 10.626 6.9352684 -1.4983013 7.983531 -0.2695993 5.5480084 0.07265754 -5.9788465 -0.531136 -0.9056122 -8.07983 1.8422457 -1.0888588 1.4849805 -2.266305 3.1335158 6.3856254 4.6522365 4.8919973 5.231881 2.2088494 -4.1958737 -1.9724933 0.9548695 1.5084357 -4.6217957 0.2411271 -8.129805 -1.0445013 9.592414 2.808969 -0.7728951 1.966003 0.64472514 4.9683027 -7.5919104 4.75504 -0.22291967 -5.126271 2.446262 -0.8201952 1.1509619 -5.0929565 7.0051847 2.2675445 3.0710309 -3.92696 -0.63617426 1.1300575 8.886679 2.0513039 -1.2272589 -1.997305 0.039865933 9.222608 -5.598503 3.085622 3.5159023 6.915819 -1.4291912 -1.401084 0.59097004 -0.44378826 0.23000309 1.086662 3.1688297 4.1374483 0.85607624 -5.60675 -1.8224189 -5.8385453 5.4741716 -1.9392452 0.9249114 3.9501238 7.2272005 -5.4866314 0.94773936 -10.107988 -4.387809 -0.89272183 1.2230422 -5.2800145 5.4490924 4.6680994 8.810592 11.127715 0.86436397 0.47144282 1.2313087 7.054954 -15.978591 8.17028 10.696411 -3.8026714 7.267738 8.749225 -5.6721663 -3.8659403 2.0895295 6.8839636 -4.8730264 2.6273649 1.8306826 11.903226 2.5656517 -4.0266495 0.8662503 3.4520164 5.3927445 8.832976 -13.30256 -4.5140066 7.6316786 -6.566188 -1.0060427 -0.40495813 -2.0555062 -8.783592 2.8461282 -1.3540734 1.4803543 0.88185406 9.2471075 13.106191 -1.6065016 -9.973241 5.865506 -1.347424 -5.3895817 6.9592557 0.58267164 4.138513 9.206413 -3.3206127 4.780936 0.6353303 8.608023 -1.3365233 2.8819163 -2.4019034 2.0145178 13.012531 4.159062 -6.792335 -6.0716143 2.2994573 1.6767296 -6.9413333 -0.5528213 6.268044 3.820944 -5.410067 -1.3801024 4.0331287 6.7199783 3.7450433 10.723822 1.2997966 -3.3531926 2.2482243 5.5522614 6.282676 3.672682 6.1645274 1.3922657 -1.1993958 1.6088448 2.402659 0.70027405 3.431749 -4.9881797 1.0744541 -4.568395 3.3968563 -2.260072 -1.9515698 2.4112766 5.6443276 -8.510608 3.772279 -2.866626 -1.6381346 -5.2115507 6.5484085 -3.2196484 -2.4083865 7.527195 -4.4016094 4.5523543 -13.898359 2.880356 -6.973806 1.2077051 -4.467572 6.084113 4.1144795 1.9696922 -0.9943711 -4.6722846 2.7097595 -1.1501731 7.9311423 -3.241858 -6.9316754 -6.4577937 -2.8343356 -2.041016 1.3073671 -3.5472531 0.47359896 4.3060117 -1.650028 -1.6253481 -4.124832 7.6880836 7.5288115 1.7869214 -1.4376564 2.1030886 2.85685 -4.3312087 8.388676 -1.9185587 -7.9959245 -4.333475 3.70085 -6.1311264 -2.8575068 -3.3232856 2.5714083 2.205314 7.2542624 -3.5165737 7.1852264 -3.1971712 -5.4833045 -2.0813296 1.1152076 2.548736 -0.16787972 10.791119 -1.4476261 1.0961379 5.4972167 -4.9428587 -6.9631915 4.926985 -2.9527445 0.88341856 7.273333 5.0601416 0.30972716 -1.7764183 7.718149 5.7850356 5.8397484 1.5887265 4.474155 -1.4247833 1.7679505 -2.07773 1.9127988 1.7422885 4.1842175 2.7869947	(9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,15Z)-octadecatrienoic acid which is substituted at position 13 by a hydroperoxy group. It is a conjugate acid of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate.
18614382	2.925885 2.6320279 -1.0486732 -1.3256048 -2.3662364 -2.716389 -1.2885152 0.24178861 0.41778854 1.7753134 1.1712965 -0.42614233 -0.32421845 2.2331343 -1.24035 -0.74612755 2.5396097 0.3255983 -0.88804215 2.543844 -3.0065813 -1.9348602 -3.371961 -1.7748849 -1.5499177 0.108300984 0.69288635 3.8540273 -0.6411674 -0.9237474 -0.6751332 -0.4059486 0.75955826 2.2158585 3.1988275 0.06539991 0.022866897 1.0672312 -0.76702493 1.5546513 -2.0670366 0.929255 3.4435258 0.4811024 -0.3048959 -0.5229915 1.4905709 -1.0489738 -2.2056653 0.4307168 2.9327402 -0.7915638 0.9899888 1.2411538 0.46149522 1.8946031 0.7157093 0.1197482 -1.2423762 0.52673626 0.94654536 -0.14434206 -1.6877106 0.78472704 -1.1902136 0.47031912 0.5722285 1.4709306 0.9394508 -0.4453018 0.37462127 2.4322684 -0.8315955 -2.054391 0.36314952 -2.6953707 -1.9222717 2.263512 1.9240948 1.4565713 -1.7186131 -2.9202454 -0.48844755 1.8145543 1.4980773 -2.2630677 -0.18977743 -0.13469325 3.2424486 -2.142412 0.5746511 -0.4615009 -2.0745587 1.5922132 -2.818312 1.3358208 -0.49200225 -0.9934863 -1.5744855 -0.63321215 0.85904205 -3.7707253 -3.2633338 -0.906881 1.914582 0.25798708 -2.553914 -2.7100327 -1.9181017 2.5062242 -1.780518 -0.32423514 1.352333 0.45059595 2.788865 -1.9465969 0.7533546 -0.557704 2.2520847 1.9022701 1.1467227 -0.3854209 -1.5357754 -1.7938166 2.4811273 -3.0013087 4.113268 1.770875 -0.6847905 2.2544227 2.1877096 0.69941676 -3.8551533 1.422499 4.323372 1.3489747 2.848781 1.7972322 2.745228 2.9288225 -0.6618751 -0.6964991 -0.15635312 3.1191888 0.39025712 -0.48846245 -1.4394256 2.6201296 -0.012950189 0.35060638 -0.6200248 -0.1806947 -1.7732754 -0.6302804 0.7974826 -1.3539691 2.7785335 0.2429499 0.8242194 -1.2036669 -3.7280962 0.5488068 -2.6724417 -1.3224485 -2.333968 -3.5828943 2.9444344 0.901235 -1.6248522 -0.38239968 -1.1957033 0.059958063 1.0953802 0.3182537 -0.6381837 -1.0379529 -0.45917478 2.5913973 0.623194 1.3285322 1.548584 1.1951799 -2.3862538 0.17973793 0.48853663 -1.2410266 -0.67146736 0.6053542 0.3583723 1.0504225 2.740698 2.462105 2.4724474 -0.8013954 -2.129487 1.1197193 2.407214 0.3180496 -0.13395092 0.4604535 -0.2195895 -1.1648487 1.7355638 3.341321 1.099466 2.0874877 1.3560239 0.07803875 0.39594567 2.5507474 0.15108357 -0.2116814 -0.26545936 -0.016064558 2.1581414 0.76584196 -0.8111314 -2.7385352 -0.91726714 0.769251 1.8368165 -1.4520494 -1.6345043 0.7298323 -0.94778824 -2.1757534 0.4499942 -0.26154128 -1.4113741 -0.3174621 -0.43807814 0.05265665 1.4968815 -0.3239945 0.7348795 1.2441012 0.98453206 0.18995246 0.7225536 -1.0646443 -0.2970293 -2.5433836 -2.89235 -0.065736465 -1.3330889 -1.2254769 1.5761989 2.448344 -0.30224276 -1.6623242 2.02367 0.95072055 -0.0048665553 0.76242834 -0.7859843 1.7201736 3.0859895 -2.4400003 0.9162157 -0.61753315 -1.6122812 -0.6232979 -1.2137063 0.17339605 -3.587472 -1.4652561 -0.05951616 -0.18501016 2.2033308 0.35539344 -0.33738708 0.7537467 1.1428868 3.6973312 2.045744 -1.1420267 0.62067825 -1.8160547 -2.7105434 -2.128251 -3.6770797 -1.723351 -1.0988811 -0.11604735 0.52332646 -3.5213268 -2.2930534 -0.5633408 2.9745474 0.90427846 1.9958657 -1.0310484 3.320675 -0.28278035 -0.9517152 -3.6741767 0.4879242 -1.611413 1.0107498 2.077515	3-oxocyclopentanecarboxylate is a 4-oxo monocarboxylic acid anion that is the conjugate base of 3-oxocyclopentanecarboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxocyclopentanecarboxylic acid.
102571766	5.7213664 10.901654 1.8585863 -6.5188513 -4.0079384 -6.8385096 -8.318954 0.93081903 -12.591832 9.212333 15.615051 -6.249927 5.7841105 3.9081125 2.924076 -4.7973986 6.917852 6.2561307 -14.168507 4.4159846 -1.8739482 -2.87089 -0.23480862 -8.809952 -7.445072 5.7417474 4.941643 13.287508 -5.136922 -7.296694 -1.0563039 -6.8875036 -5.4652405 4.6957436 16.573135 8.299606 1.3299532 7.5139303 -0.05744618 6.217073 2.8933496 -9.323381 -1.5648308 -0.31794518 -8.345307 4.705913 0.0057910085 1.1860085 -4.1866617 2.787241 9.943868 6.958561 7.786427 6.706488 1.8231245 -4.9101133 -2.5941925 1.5556582 0.71432376 -5.287899 1.426588 -9.280845 -1.9134971 11.218742 2.7929723 0.8681562 3.9195533 -0.23073232 5.7076235 -12.835831 7.094159 -1.4624712 -5.497685 -0.39566368 -1.9079692 4.3021984 -5.0406547 8.840006 4.712611 3.4573238 -3.5179634 1.2333072 3.2810996 12.044091 2.3440118 -1.5641036 -3.8709445 -1.4486934 10.269969 -8.217604 3.0284595 2.7105322 8.71127 -3.3496535 -3.5466542 1.182553 -1.7163455 1.4351898 -0.49322307 3.1465285 5.22233 -0.5587927 -6.420332 -2.3040504 -7.611434 6.3776126 -2.4065886 1.5257666 5.0936494 6.6201572 -5.7251153 -0.7826508 -13.171565 -6.488819 -1.264707 2.6909332 -9.756466 8.726579 6.9866543 9.878233 15.4361925 -1.3285882 5.97589 2.1280878 10.909477 -20.104752 10.513133 14.701823 -6.7661996 10.906377 10.465198 -7.654281 -4.980332 1.8096942 8.883273 -6.138944 3.5769017 -1.1130186 12.496129 4.7890387 -1.4609456 0.12653732 4.3334236 6.0467253 8.963614 -15.869654 -3.2828403 9.359998 -7.2456956 -2.4484375 -2.7261138 -3.0543911 -12.160233 2.6486218 -0.68218845 -0.42884666 -1.9423101 9.10837 14.305087 -3.3710413 -11.584078 8.793107 0.8600474 -5.4037175 10.74761 0.65200907 1.4515402 10.925799 -2.818921 5.6229906 -2.0343554 8.994295 -0.99314183 4.2891226 -0.80727696 3.7898054 12.252285 3.0589275 -4.7039638 -4.4563255 1.8217982 3.5611236 -6.7674747 -0.8217972 7.3194137 1.8532941 -5.8418045 -2.2782967 4.3068585 7.540263 2.9050946 11.798715 2.0693254 -3.0958056 4.0852294 7.7848196 8.524724 3.2199793 6.6399345 2.5760481 2.3896337 2.9498062 1.8008835 -1.3252652 4.372586 -4.8226514 1.258091 -7.4758515 5.211024 -3.844592 -2.8358772 3.762745 8.850556 -9.196943 5.536294 -4.8072553 2.8035161 -9.358371 5.3130693 -4.2928157 -3.375427 10.42135 -6.0046844 3.8858879 -16.400719 5.5297084 -9.115956 -1.9215621 -4.848338 5.8030005 6.0620804 2.041534 0.9898905 -5.7545323 5.0414634 -1.6746024 9.011668 -5.2898445 -8.792548 -9.592531 -3.4633074 -1.6519133 1.7121375 -4.68013 0.18402605 6.29604 -4.6598334 1.3750916 -4.846002 13.128565 10.257396 3.29611 -0.7157298 2.8988626 4.652528 -7.0615635 11.757523 -0.647681 -10.449179 -6.7390237 6.937718 -5.3709726 -5.016512 -4.8685513 1.4383117 4.243782 10.090362 -3.3420954 9.770526 -2.6110086 -5.424037 -1.7508708 0.052206807 2.7908516 -1.831664 13.61566 1.133951 4.1982574 7.896307 -5.536987 -8.678433 8.966696 -4.6311135 3.988628 8.315858 8.944683 1.0469168 -4.8437166 7.9625344 8.467861 5.582977 2.5927274 4.9667735 -2.1628213 3.2410002 0.19675949 0.7282901 2.6079757 1.616029 0.8173503	(4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoate is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of 13-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid.
91666397	6.927883 13.680715 4.526005 -13.4489355 4.0429034 -10.280126 -5.800258 12.163047 -9.202163 9.796579 13.684628 -13.2642975 4.895544 -5.1910872 -1.363523 -8.775706 1.8665735 11.605581 -20.983923 1.7911124 -10.297376 -8.436372 -1.6520929 -24.630424 -8.350504 13.731856 2.902569 18.944027 -12.653774 -12.90236 0.80040437 -9.395816 -3.3784256 12.736445 17.37085 12.298269 -6.2576504 27.087252 -4.656913 11.956138 -4.170281 -14.977364 -3.1425142 -6.9053893 -20.573622 2.0007095 -2.5986738 5.9650216 -2.6929417 11.482107 16.101171 7.5999193 12.976201 11.2763 10.197563 -14.8878355 2.2657487 -1.5144386 -0.35520953 -9.072128 -1.7008681 -19.965668 4.1329174 25.136412 10.005955 1.0657763 1.4246882 -4.547408 9.782983 -4.270853 1.4410615 -1.2211223 -12.256185 11.4135275 -4.101635 3.2152052 -5.9363027 13.188221 4.9782224 4.2579165 -13.214873 -3.638992 1.1859577 13.660747 3.0773945 -1.3054061 6.6823635 6.9944024 25.285301 -13.724086 3.6781194 11.154422 13.477461 -1.9475896 -0.9931904 -2.0058236 5.879307 -2.3334017 11.446953 12.823293 11.56256 9.871769 -11.033911 -2.320819 -16.429659 8.57974 2.769301 0.5286687 7.7931333 19.568045 -11.27134 7.1348977 -19.004164 -3.1695454 3.353115 0.2858218 -7.0287 7.9629893 11.310716 18.233232 23.997763 5.658293 -11.956989 -0.5598035 10.366869 -31.762918 17.32832 22.93335 -0.48986304 17.884628 23.089365 -13.0599165 -9.56566 10.352884 17.012926 -6.2755184 8.080913 5.2783494 28.151823 3.5836632 -11.269625 1.1504714 0.22494465 10.852818 22.483345 -31.792662 -8.113424 23.551424 -19.549995 2.8274188 6.385001 -0.18560077 -16.180136 5.8605213 -9.873581 7.5767384 12.778541 22.641829 30.919413 -5.0068936 -23.04365 5.0657115 -13.189681 -13.6477 17.366436 -0.31504953 13.415756 18.524193 -12.757192 13.564218 8.943847 17.849543 -0.7045161 1.7299179 -5.0753393 -1.8119818 28.654457 10.6394415 -20.730276 -22.440655 2.3243184 3.0548036 -9.805478 2.8108146 15.471732 9.680981 -2.9331949 0.40825856 9.357064 15.298746 4.4801073 26.506329 -3.6725223 -2.3237023 -0.262137 4.597581 5.481542 11.962614 7.768636 3.2970839 -13.840641 -2.233812 8.436963 8.367046 4.064974 -12.753278 1.0905428 -0.41151315 2.0640376 3.5566325 -7.6869373 -0.44758075 9.877281 -18.079285 1.2953382 -1.8810146 -11.456015 -3.8072586 19.293737 -6.509669 -7.220439 13.717343 -11.129219 10.467636 -35.259796 3.7664144 -11.33792 2.075033 -10.6488 12.074469 2.2173412 5.6138363 -10.214317 -10.898378 2.4165785 0.99417484 23.558826 -1.7807552 -10.1888275 -2.2696102 -0.6102911 -3.5580182 6.843428 -6.6718416 8.026004 6.181871 2.477257 -5.0756507 -6.645463 17.538177 14.0971575 -1.0211523 -0.27608317 3.0532136 2.4565046 -6.265487 13.977266 -16.192778 -13.086044 -8.519737 4.8422456 -12.308436 -3.2569544 -9.141465 12.472925 -0.48680347 4.068348 -10.033103 15.5497675 -8.436549 -9.374259 -5.1269507 4.284429 1.823505 4.7671976 23.744598 -8.09659 -10.58398 13.976888 -6.951689 -9.0126 -0.044661686 -7.9404545 -3.790826 18.272121 7.0484877 3.9043741 -4.509577 13.872027 10.186367 16.290615 2.533086 12.4172735 -1.7430916 8.834409 -12.274563 8.068419 1.9077892 7.8056045 10.394646	N,1-dioleoyl-sn-glycero-3-phosphoethanolamine is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
440187	-0.71894026 7.7792006 -0.3485575 -2.6353683 1.1442795 -8.98654 -5.139226 3.0818095 0.30892926 4.025555 4.9662204 -4.825526 -0.9753192 5.511533 1.9031614 -0.11059153 1.8806772 -0.905593 -10.444905 5.5909348 -6.329867 -7.5569887 -3.4446127 -5.1997285 -3.976559 0.80970716 0.7333391 5.777432 -0.9045769 -3.9504037 -0.317415 -2.4150136 2.9086475 4.2799144 5.022974 3.7740421 -1.3164445 4.2924337 -0.46437603 0.8303136 -4.943034 0.6926773 1.2150917 -0.26746762 -1.5082676 -0.9890429 5.359525 -0.49336967 -3.0636191 5.865727 6.6829114 -2.1107059 5.3193026 1.9027816 3.3868954 -1.511651 -2.1536345 0.62251014 -5.76562 0.15031391 2.2712107 -0.5901138 -0.3674828 1.5707175 -1.3781874 1.5884676 2.9323297 4.398715 -0.8565571 -2.1922867 -0.41687247 1.9835342 -2.499865 2.0664558 -0.67841864 -4.2965198 -5.7189093 5.247758 5.6541176 1.79658 -1.9577869 -5.898999 -0.861771 0.17713065 0.9367411 -3.4650123 3.149538 -0.2701403 6.778894 -1.724467 0.22135325 -1.7913098 -0.17032743 2.2835822 -1.8986413 0.836639 3.5333788 -0.5760801 -3.9680812 -1.5590788 0.8996448 -0.7842745 -7.068626 -1.5231302 4.7913957 0.015024245 -0.8204782 -3.2455394 1.6379682 3.6391346 -7.333161 -2.551919 0.22904845 -1.654285 6.865367 -5.4215956 -0.6606262 0.99660116 3.2963223 5.4302945 3.9808507 -0.9796066 -8.010628 -5.340233 7.4159207 -6.9403377 8.552494 5.899073 -3.76734 3.4791505 1.9894184 0.74079907 -7.489667 5.7281613 7.4835715 3.7056963 3.4513404 -5.2290854 6.583801 6.3483396 -0.00420624 -0.73333097 0.48577422 4.012583 10.747296 -3.395814 -2.7137449 8.780751 -6.58335 0.9219389 7.209107 -1.513781 -9.169558 -0.43850505 0.1918715 -0.35166934 8.769053 1.426055 4.3625364 -3.954758 -6.5250525 0.4079316 -7.077647 -0.9261367 2.7189205 -3.3035765 12.513879 5.0225883 -8.00762 -4.6430078 2.3150246 2.3629007 5.79231 -3.7423608 2.2334263 -3.2997158 7.448316 4.9821453 -3.062017 2.3805037 0.8815391 0.099588156 -6.369711 -0.3722256 1.4283172 -1.2948443 -1.8931 -0.6518241 0.7720771 -0.9497326 5.750245 2.3323865 0.3226915 -0.7364143 -5.0969725 1.912239 2.7036393 -0.7245742 -0.4569902 0.52927864 -1.181083 -7.3041077 3.6904867 5.9106293 2.1657941 1.571096 0.9111454 -1.4221466 3.924126 5.377783 0.048601463 4.295761 -0.732079 0.8071879 0.9403401 1.4911282 -2.0055404 0.50220704 0.077838026 -3.4624135 1.5385984 -6.2529154 -4.974772 1.2530903 -2.8186653 -3.4104545 3.6482246 -3.0092258 1.2322006 -3.1617367 -0.4650195 4.8552465 2.7906022 0.8600188 -2.0174365 0.18851164 -0.3282529 1.3423202 -0.27634367 -0.7863668 -0.9235373 -4.5237455 -3.4233694 -0.077750534 2.6287944 -1.3209149 3.3834357 -0.4142749 -3.168132 1.0825552 2.7261016 5.521695 1.7757809 1.2281052 -2.8194013 0.057463527 4.236865 -7.3577566 -1.2368582 -2.2128348 -2.1771173 -3.067249 -2.114394 1.7808893 -4.4072394 -2.6119962 0.9173722 2.2876961 3.8071542 2.414867 2.2647648 0.60591704 1.7675097 3.966464 10.493929 0.16503587 3.780657 0.015477493 3.5762386 1.7512562 -5.881213 -6.0330353 -1.913665 4.5471997 5.2709136 -5.787166 -1.2119808 -2.1682312 5.643954 1.6037109 2.6098778 -2.0719817 8.715616 -2.8296094 3.2884917 -5.995681 1.5997485 -1.6279118 2.8249373 3.6038713	N-(4-nitrophenyl)-3-oxovalidamine is a secondary amino compound, a substituted aniline, a C-nitro compound, a cyclic ketone, a triol and a secondary alpha-hydroxy ketone.
47499	-2.6439784 6.4494457 -4.3095846 -5.005639 -2.0395932 -8.304234 -7.287417 3.2523825 -0.17669572 3.5181758 6.3840938 -9.80976 1.8844557 10.075505 2.2299323 -3.4303381 5.0171275 0.8768647 -11.689667 9.628008 -4.566031 -5.588958 -7.7293124 -9.651081 -5.019728 -1.5490311 0.0242996 8.687528 -5.0824447 -8.926047 0.88925785 -2.5537512 3.6210368 11.318486 4.525923 6.018977 0.6274278 4.378249 0.70429635 2.6638377 -4.911248 5.9836726 4.6858377 0.6684977 -6.3287487 -2.7444031 9.772623 -4.880345 -3.6148841 1.6838071 12.142465 -2.1114702 2.587444 5.93631 0.63444126 1.117085 -0.49538428 -2.273428 -3.326649 -3.224342 -1.5244242 -7.972316 -1.5852711 10.766206 -5.8418245 0.9386398 0.8499651 2.5599542 -3.974152 6.20552 0.8993938 3.763042 -6.289671 -1.629147 -4.1790667 -2.2696621 -10.010133 6.9861455 7.8118587 9.995912 -3.5333266 -5.3492327 2.3417149 7.919858 -0.17407039 -3.3081508 1.7260407 1.9337704 13.575081 -6.8388505 -7.0179462 -3.4586496 0.8425585 5.2176538 -5.174538 2.7935307 2.52365 -2.9926002 -6.69397 1.2816118 3.0303268 -4.961214 -8.774018 -2.6176383 4.731512 0.15178382 -0.15171936 -4.0544724 -5.4474754 9.622107 -1.9740269 -3.7998335 -8.661203 -5.2113395 8.372221 -5.092758 2.7037773 3.5365934 6.6076193 7.9170995 0.9293333 -1.5129724 -8.952706 -2.260841 9.5348215 -9.068726 15.388184 8.139866 -1.6755228 5.017234 7.0121665 3.0166779 -14.281649 7.4189053 15.267432 2.8869486 1.1074374 -0.8082791 13.012293 8.798454 -1.5068161 -0.33142626 0.0876778 5.1513214 13.9234705 -9.659096 -6.935647 10.2268 -8.09476 1.200308 7.5843277 -4.183265 -12.664327 2.8101466 -1.5617492 -1.1473589 7.097572 5.4976935 5.273384 -10.285485 -8.578473 -0.73668003 -10.301402 -2.4460397 1.7036142 -11.692476 21.384111 7.5986357 -6.788774 -2.8570516 0.014790647 -2.2275064 12.81738 0.8202799 2.2145872 -3.5005555 9.765037 6.3771157 -5.80981 2.7332451 5.6386843 -2.8770638 -6.484547 -2.5114892 6.24016 -1.2407081 -8.045529 5.7197256 -0.39617595 1.2563808 14.853927 -0.16146174 2.2277944 -5.1468363 -4.059928 0.07072802 3.0136797 -1.5091181 3.7352972 -1.292017 -0.6467447 -8.933196 0.84492457 7.442251 -0.8138424 1.3326021 6.5146847 -4.5593724 9.519178 5.2022815 3.1958234 5.266503 5.007641 5.8664846 6.7963877 6.7606792 -5.5281796 4.2493834 0.57283694 -0.5074681 4.412027 -9.187923 -8.134026 -0.27927724 -14.86972 -1.5653034 6.003466 -3.4827254 -2.9083154 -2.7871385 3.605554 10.096359 -1.6686519 -5.616448 0.35373574 4.5786366 -0.10085691 0.7911158 0.016674682 -1.0395738 1.1474582 -7.3869476 -6.719553 -0.6187235 -0.03612561 -7.3721538 7.7251153 0.54375637 -6.7227306 -2.094579 7.973385 7.245252 3.0421839 -0.9677018 -5.4931235 2.687405 7.6503377 -7.9130025 0.97042453 -7.247336 -1.7250264 -6.9331093 -10.10718 1.3403735 -6.2587676 -2.8262818 1.7182688 4.281357 5.318086 2.0309305 1.4755719 -0.484626 4.6994324 14.78059 14.135665 -5.942321 2.7096026 1.0586355 -5.622017 -4.5440054 -9.4220915 -4.8537493 -4.671353 7.1784806 6.2410607 -3.4333944 1.7129699 1.083239 3.988614 -1.2762089 9.29373 -0.9381884 11.13834 -3.210635 2.9378593 -11.189937 3.2542732 1.5597693 3.5389981 6.0119205	Moxalactam is a broad-spectrum oxacephem antibiotic in which the oxazine ring is substituted with a tetrazolylthiomethyl group and the azetidinone ring carries methoxy and 2-carboxy-2-(4-hydroxyphenyl)acetamido substituents. It has a role as an antibacterial drug. It is an oxacephem and a cephalosporin.
9908268	1.9757587 6.6687465 2.5924864 -3.8981323 2.2756772 -6.0282297 -2.9393234 6.5246186 -3.6213527 6.780442 6.1567674 -7.8565383 1.8034272 4.801 0.79060304 -3.5532794 4.4428706 3.1655307 -11.541405 3.2735784 -7.586369 -5.38868 -3.3250735 -11.18316 -4.477585 4.139897 0.40392545 9.095818 -6.140042 -3.6799896 -0.9475299 -0.9830222 2.6688569 5.1906385 5.1741242 5.058588 1.1670383 8.57455 -2.0454485 3.178388 -4.5274196 -3.8311088 0.8962791 -4.674601 -8.277591 -0.30772364 4.7473035 -0.4680258 -1.8416723 3.9108686 6.573994 2.722913 4.4573746 4.002831 3.0167975 -2.1009865 -0.6163409 -3.1512766 -2.8226168 -4.849359 -0.5688939 -7.538857 2.9930549 9.92665 4.1682515 1.0922194 -1.2440912 -1.3830357 3.777721 0.76641554 -0.78636444 1.8580062 -7.238229 5.4461737 -1.0698235 0.09086721 -2.4667902 6.3755546 2.9765146 2.5876026 -2.0557802 -2.4494386 1.3925012 2.1403437 0.049923576 0.046636004 6.8124743 2.8067336 9.685179 -3.2597592 0.44023842 0.5809134 3.4002 -1.6718131 -0.14052685 -0.3821974 4.788684 -0.078524254 1.6704209 4.906523 5.708695 5.051855 -5.3351545 -1.5681405 -2.5205817 2.5429697 2.8586755 1.8398554 4.770447 9.151113 -5.632267 -0.43496025 -7.088596 -2.8682427 4.493107 -2.2640877 1.7005798 0.518689 3.7267213 7.178766 7.2302117 1.6958678 -11.039297 -0.6552593 4.1844635 -10.277131 6.4470515 9.367585 1.3624058 6.7464957 8.663423 -2.4133852 -6.7126126 5.4597282 9.064418 0.55334556 3.1831987 1.1820179 11.554917 1.8775755 -6.4630017 1.0611075 2.2549806 5.848376 12.523694 -13.755032 -4.469435 9.762008 -10.833151 5.076579 8.016807 -3.2437482 -9.459542 2.221094 -6.275479 4.8303127 7.0550714 9.592312 10.650877 -3.0894358 -5.414272 1.2558029 -7.847082 -6.0070024 6.3362966 -0.79360896 11.201085 6.2726254 -4.5616417 0.9428165 4.145255 7.6174912 3.880792 -1.2881103 -0.6803709 -3.9478428 13.489738 2.7225938 -8.49466 -5.661952 4.4703712 -1.7644837 -5.051783 -0.99732167 7.9372544 2.7399654 -1.0539173 0.6877242 2.3265383 2.2320154 6.101012 7.0209494 -0.5236188 -2.2201617 -1.085628 4.185972 1.7518488 2.4455514 0.98871315 0.28710133 -6.0164146 -6.178864 4.4927263 4.0226502 0.9925745 -2.4524622 -0.72106934 -0.75817233 3.7562711 3.7067287 -1.2515892 3.9170673 3.4362862 -3.6195889 1.511266 2.0521815 -6.809182 4.107539 7.780991 -2.706276 -1.909386 -3.9412088 -6.236045 3.1110408 -13.321842 -1.7835336 -1.1511357 0.16569272 -1.6989723 0.2558526 0.26165652 7.041386 -2.2474458 -3.0622306 -2.1132348 0.88670456 7.5415554 -0.3618949 -1.8559952 0.21752088 0.7557887 -2.6536067 0.9348739 -2.3104353 4.4856496 0.17012379 1.738898 -2.0383525 -3.2274604 3.894486 4.501175 4.5358467 2.23307 1.9624621 -2.4715917 -0.99695575 4.0931783 -9.146136 -3.9249825 -4.32561 -0.40025705 -4.070028 -3.2899597 -1.7546268 2.7829134 -2.1894639 3.2746582 -3.1556494 4.861223 -0.9622103 -1.9561905 -0.14845282 1.9303477 0.5955816 9.288139 4.7545977 -3.1531186 -2.0742135 2.2429795 -0.28045076 -3.755878 -6.610663 -8.24067 0.2463488 7.969333 -2.6074142 2.8882873 -1.2156053 6.8896823 2.4263127 6.1739945 -0.37081128 7.473678 -2.3885171 2.2623024 -7.002458 1.4552586 3.7584088 4.6984477 5.7956033	Fingolimod phosphate is a primary amino compound that is fingolimod in which one on the hydroxy groups has been converted into its dihydrogen phosphate derivative. It is the active metabolite of fingolimod. It has a role as an antineoplastic agent, an immunosuppressive agent and a sphingosine-1-phosphate receptor agonist. It is a monoalkyl phosphate, a primary amino compound and a primary alcohol. It derives from a fingolimod.
11428	0.8058246 1.287813 0.1560978 -1.0809277 -0.44002753 -1.1746867 -1.8635509 0.009992929 -2.042468 0.70114815 2.1287394 -2.9441292 0.15403914 0.4268355 -0.45908844 -0.7444631 -0.43928838 -0.6534931 -2.2925875 0.634778 -1.8925484 -1.288553 0.83155555 -2.043443 -0.9735236 -0.06890148 0.17022365 1.8333588 -1.1263332 -1.5740561 0.8127285 -2.164083 -2.2131736 1.7345426 2.0906982 1.0542504 -0.6825255 1.850487 -0.1228385 0.888231 -0.9222346 -0.76783854 -0.5673214 -0.7347509 -1.5942628 -0.35850793 -0.4071321 0.6805852 0.7827715 2.800158 1.2224336 0.78618383 0.6901718 1.2988287 -0.052777067 -0.40008792 1.1680981 0.4003865 -1.2336131 -1.2729261 -0.30108944 -3.1971138 1.5293487 3.5842628 1.2814543 -0.28098202 1.1525532 -0.38159686 -0.30990887 0.4551705 -0.77878386 0.46866688 -1.6642349 0.056433864 -0.3156834 0.4446714 -0.27743834 1.5879775 0.5899205 0.40869474 -0.9511571 0.7614905 0.12506649 1.8052835 1.0045557 -1.3555093 1.0793118 -0.20377545 3.2101226 -0.43871522 0.54452705 0.68636787 -0.31161153 -0.6118246 0.5480771 1.7098721 -0.17851657 1.1961232 0.23581447 0.09231766 0.82117707 -0.3061571 -1.3990296 -0.62798744 -0.2877549 0.47381592 -0.4032514 1.408861 -0.97431874 1.4161177 -0.9789807 -1.4932241 -2.3372028 -1.0367364 0.45275852 0.35656503 -0.41655117 2.3239646 1.3060435 1.2838432 1.6286613 0.621518 -1.2401993 0.2440301 1.1745622 -1.6358825 1.6650013 2.0854533 -0.15182021 0.71611077 2.9313107 -0.3840419 -2.3666592 1.892854 1.5202839 -0.78523403 0.3690076 0.6217644 2.577244 0.25207487 -1.8097951 -0.4586521 -1.80272 0.63811827 1.8401465 -2.8257203 -0.15393254 0.8159677 -0.71457267 1.0669073 -0.9279737 -0.10400365 -3.148977 0.9797508 -0.033773705 -0.6848325 1.1864762 1.8924502 2.3682234 -1.035761 -1.8703718 0.08076331 -1.049965 -1.8252044 1.4928763 0.11491869 2.4786994 1.3791931 -1.6649793 0.7539282 0.27855557 3.246272 -0.13025427 0.5773089 -1.6098232 0.29250777 2.508219 2.5196533 -1.5820686 -3.4985104 0.019652471 0.5381004 -1.912085 0.5340961 1.8478701 -0.11966038 -1.4053067 0.64053196 1.1367904 1.6053667 -0.15203074 2.5023718 -0.5817981 0.36248785 1.327452 -0.12941593 1.4071288 0.6192728 0.08278902 0.48657572 0.80487764 -0.43106192 0.8425813 1.3189257 0.16310345 -0.46262008 0.12326632 -0.44878322 0.45837367 1.0763407 0.18000993 -0.30850494 1.1134233 -0.5803545 0.078477025 0.8108937 -0.6446986 -1.40165 0.17228562 -1.1276531 -0.7272807 0.27542496 -0.40606725 1.5402602 -3.8424678 0.48482245 -1.1725465 1.0083336 -1.0629531 0.9507804 0.33059168 0.5690057 0.17277855 -1.718006 2.1220348 0.06004008 1.9728172 -0.34992528 -1.2765542 -0.8202285 -0.68657064 0.69574803 2.1135397 -0.50149655 1.7451842 0.6092582 -0.13371503 -0.6605476 -1.6014872 0.5327107 1.1368203 0.68632895 -0.43775535 0.31912917 -0.17297845 -1.1402556 0.99420744 0.29478452 -0.97013235 -0.14145271 1.0586042 -0.34938645 -0.70068556 -1.0649023 1.4671355 0.83340204 0.6592285 -0.6694468 2.4907024 0.054795057 1.3481268 -2.0125582 -0.83238995 -0.7198174 1.1238971 0.68353534 -0.1418138 -0.16402087 2.016593 -0.46340072 -1.2894992 0.71674824 0.3250888 1.8306749 2.456534 0.76268554 0.39635345 -0.4537226 1.1204525 0.3039928 1.8033109 0.8501529 1.9723994 -2.059436 -0.30788314 -2.9231992 -0.48117912 0.41167283 -0.67037535 1.5600156	Pentan-3-ol is a secondary alcohol that is pentane substituted at position 3 by a hydroxy group. It has a role as a pheromone and a biomarker. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane.
184900	1.7960567 3.7988641 -2.6567788 -1.4510452 -2.9598691 -4.1278696 -1.415604 1.0198321 -0.16317683 2.8445313 1.3014283 -1.7459505 -0.3020741 2.0943778 -2.104595 -1.2009972 4.7527537 0.5434043 -4.8586507 3.624193 -2.6956568 -4.803278 -2.4849339 -2.82135 -1.5115697 -0.9851175 0.8701541 5.2632794 -1.6078353 -2.2736316 -0.51544285 -1.2622474 0.931607 4.705598 3.6780512 2.5609567 -0.7524004 2.8539736 -1.5848635 2.230465 -2.3248384 2.1471035 3.4258566 -0.6951812 -2.4282572 -0.8246368 1.3808658 -0.89708906 -1.8915259 2.5847714 4.210816 -0.6427064 1.8043808 2.5656369 0.2004377 2.6175048 0.48706588 -0.997358 -1.1487124 -1.0039263 0.89925975 -1.5190202 -1.1659427 4.1059165 -2.4724357 0.6320832 1.8082097 3.284522 1.5079496 0.016200565 0.44852448 3.2297733 -2.0716214 -1.342276 1.1304828 -3.3908622 -3.4049284 4.082178 2.4743016 3.3436186 -2.675769 -3.6277843 -0.31391144 3.4689243 2.2359235 -2.689707 -0.8034177 -0.5105038 4.969614 -3.7309804 0.1107019 1.1695046 -1.5363717 3.1605132 -3.2854397 1.5349399 -0.11424234 -0.53126603 -1.5300663 -1.9967498 0.4186827 -3.6700065 -4.470056 -1.7538935 2.4310367 0.81221676 -3.1676276 -2.8525987 -2.6997027 4.0264335 -3.0972993 -2.094529 -1.0444105 -0.17310688 2.4653869 -2.0708828 0.68511254 2.1647644 2.257102 2.7835739 1.9526922 -0.09500099 -2.6729069 -2.8960245 3.585171 -4.744866 6.83913 3.4499207 -1.2398001 3.1679292 4.3611445 0.9746231 -5.3557506 3.4613273 6.7564077 1.5561655 3.3542335 2.8851974 5.115703 5.3402047 -0.7561097 -1.0825375 -1.6758192 3.1549993 3.072751 -3.2130783 -2.8238537 3.7283735 -1.4801487 0.86165905 0.64635533 -0.73643196 -3.6160517 -0.30481994 0.29994753 -1.2905048 5.034557 0.78874433 3.0582232 -3.0667074 -6.4127097 1.0671382 -3.5809102 -2.1534235 -1.7650231 -4.1600757 6.9497128 2.6722229 -4.7778525 -1.0831794 -0.096208125 2.9019036 2.7833853 0.73546076 -1.0333321 -1.0551456 3.237864 4.49309 -1.2480671 0.9080465 1.4128823 0.5777495 -4.988292 1.3493218 2.2049868 -0.60555696 -2.0707068 1.2274823 0.9189032 1.1667494 3.2413845 3.521308 3.538377 -0.5323919 -1.5780711 1.1530582 4.658537 1.5745963 -0.1782014 0.9383018 -1.8998514 -2.4859815 1.685464 4.419246 0.98670894 2.4834778 2.024369 0.38220268 1.202245 3.1078887 1.0544214 0.37614894 1.2243459 -1.2758397 3.1380782 1.2474089 -1.912792 -3.66779 -0.67357916 -0.45797223 0.05556277 0.6005925 -3.1073976 2.118996 -3.3273482 -1.6743555 -0.9025467 0.99765855 -2.8621342 -1.282341 1.5012727 1.037505 0.35680354 -1.2833667 0.08425604 2.5332673 1.9322267 -0.73153985 -1.8420091 -2.5703197 -0.9594928 -1.799353 -2.9357986 0.7587372 -0.9524313 -2.814453 1.7597866 2.0193336 -1.5000687 -2.1867805 4.214054 1.1024559 -1.9003217 0.047070265 -0.24229233 0.62082434 4.8749466 -2.5591328 0.64838994 -1.0668831 -1.2172878 -2.7739005 -2.542698 0.14561322 -2.7235768 -1.4129618 1.6184794 -0.9165354 2.4166915 -0.65284777 -0.060255304 -0.08551872 1.0284166 3.859569 2.8672175 -0.05146604 -0.8142146 -1.6243596 -1.2840606 -2.0504858 -6.2266784 -0.7571184 -0.20595907 1.2565972 1.4570223 -3.1949728 -1.1812148 -0.35062593 4.291611 1.4404781 2.6510246 -2.4982693 5.727387 -0.6159825 -0.98345417 -5.691624 2.344875 -2.2621663 1.5358307 4.159289	Prohexadione is a 4-oxo monocarboxylic acid that is cyclohexanecarboxylic acid which is substituted by oxo groups at positions 3 and 5, and by a propanoyl group at position 4. A plant growth regulator, it is used (commonly as the corresponding calcium salt, known as prohexadione-calcium) as an anti-lodging agent in small-grain cereals. It has a role as an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a 4-oxo monocarboxylic acid and a beta-triketone. It is a conjugate acid of a prohexadione(2-).
439772	-0.13752076 1.995152 -1.1733805 -1.2989688 -0.10175788 -2.3730578 -1.0029829 0.86119646 -1.5004966 -0.13786325 1.9377425 -2.657673 -0.33121368 -0.98273104 -1.2756736 -0.27759656 -0.87397516 -0.2087445 -4.3141766 2.1243396 -2.4383514 -2.743455 -1.0714582 -1.7333014 -1.0429873 1.205634 -0.58049285 0.5902034 -0.2972645 -2.2685273 -0.3264319 -1.2814338 1.5736892 2.3137949 1.0437336 1.8316368 -0.63202703 1.7814381 0.8479482 2.2352836 -1.7148112 -0.503003 -0.5054868 -0.7026266 -2.0192392 0.6998981 -0.1980221 -0.27053142 -1.5751756 1.1080914 1.2484397 0.70695746 0.22083257 0.9310244 1.5908247 1.2702712 -0.09665187 0.12562373 -0.7039873 -1.0772321 -0.63666165 -1.6160024 2.5713298 2.9766595 -1.7177192 1.8046037 1.5822837 1.2094809 -0.41432077 1.1478149 0.94530106 2.3296952 -1.5449799 -0.5881392 -1.25416 -0.24781993 0.0019820929 0.6424719 0.6589914 2.419556 -1.721051 -1.0172374 0.10225927 1.2858641 1.0626535 -2.1512976 -0.13611457 2.1048088 2.1107311 0.5555506 -0.16278735 -0.05143407 -0.534955 1.4431103 -1.168281 1.6065245 -0.3421517 -0.3340841 -1.3139217 0.3606404 2.1048176 0.40247694 -1.4285036 -1.5733806 -0.56447476 -0.96610254 -0.46864614 0.6322464 -0.83455706 0.7342327 -0.42225108 -2.05539 -1.5157125 -0.2095536 -0.003937438 -0.26308224 1.0266496 1.5304043 0.40561163 1.2901039 0.116291 -0.6706424 -2.7041054 -0.6686903 0.18010983 -0.9683065 2.426389 2.2748008 -0.37395748 -0.4852695 2.6656697 0.003187731 -1.807871 2.3017519 2.3453891 0.446813 -0.16766219 0.17258617 3.7870126 -0.98993146 0.27520242 0.3791074 0.26139635 0.84861636 2.8392913 -3.5578005 -1.6259724 2.446264 -1.1722896 0.42762753 0.63769543 -0.30251873 -1.5279427 0.23194107 0.42322633 1.3003925 3.2807162 1.0745224 0.38590807 -0.13884535 -1.5573598 0.05099851 -0.9757295 -1.7548038 -0.10340684 -2.4247591 4.4201813 1.4028935 -1.1596215 0.15457323 -0.7406749 0.94923425 1.3655013 -0.5989252 0.08354142 -1.0260341 4.3314266 0.84998894 -2.3262024 -3.0337794 1.6135157 -0.5787691 -2.9351144 -0.2934161 2.3398178 1.9816778 -1.5696975 -0.11035067 1.3631321 0.75862426 2.6079419 2.3213308 1.1119096 -1.75155 -1.0628401 0.6129575 1.0705702 0.32430798 0.21045098 -1.2951543 -2.1283019 -1.0122191 0.6007427 0.45899233 0.57825506 -0.4985407 1.0258372 0.32407272 1.2459234 0.9180723 -0.052921385 1.0198385 0.7059543 -0.29390365 1.8036013 0.14197652 -2.0328298 -0.7067457 1.5232681 0.4529578 -0.3859815 0.47441074 -1.5044736 1.5279924 -3.1611428 -0.007247299 -1.6984253 -0.71377283 -1.4979929 1.2191187 0.58333486 2.0255036 -1.1701033 -0.68926454 0.77046096 0.8388072 1.4954337 -0.094406284 -0.9739844 -0.035492435 0.19839275 0.11959307 0.027882919 1.0281385 -0.24934298 -2.0836518 -0.21852553 -0.24868345 -1.8200148 0.016976438 1.7690154 1.0569375 -0.64850044 0.85852087 -1.2364398 -0.37621784 1.9082651 -1.3450207 0.82259405 0.3127942 0.3652345 -1.2262746 0.55293715 -0.2017588 0.946405 -0.44005337 1.9899814 -0.08074648 1.7315698 -1.020747 -1.1639322 -0.018884975 1.1727655 1.122052 2.8396888 -0.58391976 -0.6240482 -0.2755205 -1.0911438 -0.84389186 -2.2036557 -1.4574937 0.26329875 0.66780466 2.056394 -0.51885 0.7063785 0.29820067 0.8088951 -0.3982498 3.107429 -0.60032797 1.1678592 -2.160469 0.10601625 -1.3109145 0.542302 1.298657 1.5859864 0.95734894	3-chloro-L-alanine is a 3-chloroalanine that has R configutation at the chiral centre. It is a L-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-D-alanine. It is a tautomer of a 3-chloro-L-alanine zwitterion.
11147	6.6048985 10.197497 5.0351715 -16.901217 4.5681043 -11.008093 -7.5207043 14.169441 -12.34032 7.165203 13.198673 -18.261847 3.8354788 -10.335735 -5.7974825 -10.136516 -3.1790514 14.601428 -20.193108 -3.3295827 -12.09873 -6.371516 2.9291797 -29.821041 -4.918064 16.698696 0.32124996 18.781672 -14.760075 -12.671706 2.8039873 -12.454695 -3.3444893 12.883855 14.413224 12.334241 -12.687276 33.23693 -4.0432673 17.81338 -6.8948007 -19.97958 -1.6349914 -7.5310373 -23.676304 -2.0519745 -7.135786 9.260916 -1.8463571 15.76186 17.421623 9.342362 12.74328 13.327157 11.587976 -17.200653 4.7189045 -4.856619 0.5363305 -5.888311 -5.7547526 -25.663462 1.8534611 29.549894 14.55148 2.0737684 -1.6295089 -3.851653 10.56421 -2.8535998 -1.7004862 -4.4646854 -11.5995865 15.245578 -5.7102957 0.2719495 -3.3975768 14.155176 2.945015 4.2698255 -16.237621 -4.5087304 0.29146442 16.265837 5.9823704 -0.055845723 8.812187 9.463047 28.758099 -15.293104 7.2296057 16.110323 13.061994 -1.859323 1.9646982 -3.1246386 6.2391567 -1.9238994 14.892248 17.607134 12.865883 10.64131 -11.135337 -1.3378365 -23.595633 12.162998 5.500802 1.3125336 7.0157776 22.576962 -9.326106 13.45174 -19.115574 -3.2397747 2.382968 -0.026222058 -3.571052 8.947359 14.464027 20.4649 26.872488 8.105026 -16.272928 -3.1047633 9.252985 -34.610516 17.053173 25.062855 6.4174914 15.61828 27.443151 -16.727783 -9.249402 11.554595 16.963089 -4.4912357 10.510374 9.038226 30.946054 -0.3329705 -16.903774 2.5866044 -1.1006848 10.423792 26.286352 -36.10007 -11.832482 25.512426 -18.7976 4.3187823 8.368838 1.120538 -14.919849 6.2022405 -13.55009 9.354146 15.342339 25.652184 36.02028 -2.154739 -25.34861 4.568818 -14.433387 -18.304436 17.718616 2.494253 15.275814 23.04594 -12.894127 18.43649 12.0002165 20.976912 -4.929149 3.5121846 -6.4005923 -2.1345356 32.66863 12.420722 -30.53889 -31.419834 4.093448 3.1995285 -11.576697 4.30157 16.861818 11.233163 -5.34092 3.3303332 12.319273 21.496653 4.9186664 31.136766 -6.162782 -0.7242898 -1.7112527 0.7934749 3.2059479 18.190487 12.043669 4.599503 -18.663197 -2.9814088 7.868141 9.713625 3.8205705 -18.158531 2.922602 2.2887068 -0.6257849 3.6923432 -12.002005 -3.2051895 13.86245 -22.396929 0.5641319 -1.4777517 -17.544428 -5.466712 22.646215 -7.2117662 -8.286613 14.969072 -14.4775505 12.1659 -44.178036 6.43813 -11.598348 1.8572623 -16.808626 16.958603 1.8253222 5.5166817 -14.431934 -13.941799 2.4910212 3.7334616 29.389502 1.0158635 -10.7910185 3.2361736 -1.8098451 -6.6706085 8.795746 -5.9637527 7.16112 7.0184674 7.724373 -5.5918627 -9.12712 17.697302 14.071458 -3.366844 -4.3100014 1.9495578 3.845922 -6.8354335 14.17198 -18.297544 -15.63062 -10.295861 4.869485 -14.232639 -0.33376092 -11.779225 15.094664 -1.215124 -1.0657417 -16.15438 17.757256 -8.128986 -13.001626 -9.899559 5.425448 7.2176313 2.2403653 27.213017 -11.363778 -12.264992 18.007936 -9.534811 -12.556991 -3.3449109 -7.8278413 -6.1817083 20.516302 11.247593 5.5734982 -4.948675 14.703236 12.677892 21.582579 6.912109 15.725791 -0.12947595 10.224389 -18.357903 14.174798 -2.3865545 10.154193 13.637804	Tripalmitin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid. It derives from a hexadecanoic acid.
688070	-0.5992438 4.4611597 -1.5362387 -1.0029587 1.1803893 -4.800605 -7.3418145 0.062227324 -4.6193557 4.208355 7.683211 -3.794078 0.97107285 5.259625 -0.28120854 0.6496148 4.9494042 -1.1964881 -7.5238767 4.9994874 -7.0860815 -0.74191743 2.6241047 -6.525072 -3.1764588 -0.74983895 2.439793 6.333221 0.018680356 -2.066068 -2.7678049 1.1698042 2.8113954 4.2534986 0.6656301 3.0660818 7.6326585 1.2785676 -0.61155635 0.76671 -2.5489476 0.3869103 0.5659769 -2.5136852 -3.7336533 -1.860275 4.5722036 -3.2792866 -0.32624218 -0.65280855 4.4104466 4.323981 2.1059012 -0.5796609 -1.8580096 1.5373825 -1.032711 -2.9463496 -1.6410028 -1.626389 2.1710293 1.0660533 0.5029068 0.746016 -0.4745821 2.162459 1.4893305 0.5356283 2.9278245 -0.6695124 -0.25994614 3.2879243 -1.0756822 0.9342474 -2.8603826 -2.8967087 -2.5784338 3.4304671 6.8933268 1.8943567 4.4362116 -2.3806822 -0.16577885 -0.18886608 1.4085128 -3.3646622 -1.6406391 -0.16553035 5.9910617 -0.3682077 -3.731257 -7.3989687 2.4039683 1.2081738 -0.06975721 0.083439104 2.608606 -1.9209878 -5.4359217 2.3070333 1.7436681 -1.5895467 -0.10637691 -1.5023059 -1.3824011 3.7627935 -0.47269735 0.7756194 1.8872244 2.5859513 -3.2067666 -1.9559993 -2.4187999 -4.1865635 0.5598656 -3.1980557 -2.4083052 3.5237076 0.30058485 2.9101143 3.733002 -4.0360904 -2.5366645 -2.860079 2.4868162 -4.7083335 5.232469 6.1591187 -0.6784085 2.9708881 2.8476644 -2.7741976 -8.069657 3.0592504 3.8188834 3.9012759 -0.9295749 -4.909297 1.8334476 2.3467457 0.13814694 2.9070683 3.1204135 5.1147256 7.163961 -9.701138 -3.991144 4.1359715 -3.947505 1.8844543 2.1314385 -5.755826 -3.954645 3.8651667 -0.9528932 -1.4018149 1.8859966 2.9572477 2.141899 -3.5437903 -0.27093503 -0.12754893 -0.5572601 -1.1360223 0.61420393 -1.3142768 7.5189357 1.8839997 -2.6931114 -2.7124817 -1.5488425 1.5402955 5.7738075 0.6328341 4.5368276 -4.029321 6.7129736 -0.44125584 -3.4816985 1.5201116 7.725701 -0.77682066 -4.012186 -2.371121 5.0365105 0.628641 -7.011016 0.30091733 0.74977344 1.3196102 9.312293 1.7041667 1.1577873 -4.7225704 -0.49558344 0.4908043 4.987539 -1.1446123 -0.8854208 2.9402392 1.4824953 -1.8387036 1.0308036 1.5513582 -0.47296086 1.0532284 -1.1438528 -3.815645 5.55076 1.209413 -2.2957287 4.6404214 2.5756347 1.6737334 6.088 1.9937252 -2.926842 1.0233531 -3.2185564 -2.3270512 3.4693565 -3.1564422 -7.041829 -3.250803 -4.394642 0.7163471 0.9818356 1.2793365 2.138954 -0.06600204 3.605665 10.13124 1.5427798 -2.1629026 -1.8517497 0.746564 -2.2926881 1.633576 -0.85640645 -1.77216 -0.18891184 -1.1367486 -0.9629164 3.8843634 -0.0052273814 -0.25475398 2.5071259 2.3604965 -5.7269864 1.4977192 2.0922122 6.848641 4.505537 -0.47204658 -5.797808 -0.18671694 3.7827497 -4.4389524 0.25325483 -3.7893364 -1.4218107 -0.53729546 -3.8908467 -0.2476621 -5.158562 -1.4437827 2.8120139 -0.7116224 1.2431958 0.87973094 1.8525351 -1.1658565 3.0931158 4.181851 7.5996437 -1.9867375 1.3131002 2.8977983 -0.7291356 -1.4162078 -7.814472 -0.47967285 -5.1038504 4.2108245 1.707367 -0.68290955 0.38508046 -4.4074244 0.644816 3.211674 2.7800424 2.1274555 4.112128 -2.0248694 1.9374319 -4.9745064 0.4682463 4.776342 2.9168246 3.6983364	(E)-4-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.
53477645	-9.70382 15.271865 -6.1963453 -13.114199 2.845866 -23.1477 -9.152616 6.992689 -13.765915 8.640859 11.291767 -26.021898 1.8092995 4.7634397 -1.4465214 -6.9615192 0.647466 3.1070206 -30.641525 12.157518 -25.173132 -19.20021 -11.904106 -29.155184 -9.320327 11.973697 7.841316 23.60738 -14.307951 -18.511866 -1.656976 -14.216806 4.797226 19.220537 11.0724125 14.410114 -6.2998366 11.347409 -7.0035906 15.09339 -5.8610554 -0.7033663 -3.4424605 -5.6332893 -23.96589 -12.316445 11.998277 7.246388 -3.3916235 22.37331 18.49995 3.4766827 7.5055623 14.508872 5.774429 -5.6493645 4.2018595 -0.7031386 -6.296226 -6.161555 -6.7947836 -6.67006 11.947445 16.653435 -9.554758 4.5750556 14.940924 9.317129 -0.7548698 3.613071 -1.496579 16.921215 -18.534117 -2.4104621 -4.1229887 -6.203437 -21.151182 16.784863 12.98021 19.565948 -9.197559 -16.13689 -0.2571541 16.219303 5.9928904 -6.6721272 9.17648 4.7492924 32.433212 -8.77054 -3.1274703 -9.019407 -1.6471999 9.849742 -8.42564 9.355115 3.2558818 -0.51583725 -14.334496 3.9789937 1.8598237 -1.5945942 -22.417046 -12.132547 17.829975 -3.8274994 -0.85083413 -7.180413 0.4146482 28.5613 -19.95454 -19.558262 -27.162079 -1.045769 19.380247 -10.923705 10.101567 8.24959 9.96257 24.013971 10.830302 -2.3812118 -26.551046 -7.009365 27.378792 -34.20213 36.18357 26.532724 0.7548751 18.3763 32.646515 -6.462702 -23.85047 22.31967 29.919376 3.591651 -1.5161011 -6.4523964 30.043898 12.790539 -7.7151895 -8.338907 2.915706 24.276945 36.600334 -26.315454 -5.063153 18.657833 -26.392658 0.14517537 15.660141 -5.0768476 -34.248287 7.274432 -5.882452 -3.113383 27.846146 11.315134 20.533182 -24.091604 -22.664253 0.84107906 -24.979948 -17.36104 17.836773 -15.62237 38.730198 17.713854 -17.62004 -9.3673525 -5.773517 15.745595 17.425041 -5.361949 -1.5807923 -17.690363 31.05631 26.137836 -29.088726 -18.142496 15.198132 -3.3945653 -18.589512 -2.382276 21.921064 0.81335586 -7.80448 9.673675 12.355292 8.195216 26.190723 14.254449 5.0834103 -10.704477 -13.836551 4.4475274 10.585162 10.19824 2.7690446 -4.095674 -10.920473 -26.148241 12.161221 21.98642 0.8366313 -2.4208164 8.2908745 -2.669856 10.349399 10.907905 5.864117 6.967891 9.53474 -4.879727 15.120773 15.170794 -16.05336 3.4185073 1.0474467 -4.8824654 10.4990425 -14.367681 -19.789278 2.4443176 -37.617283 -4.369617 4.5340996 -0.9946145 -13.474263 0.9297446 2.3033807 17.3729 -8.246682 -9.718582 1.6639698 2.9672925 11.090609 1.2498729 1.0203918 -0.30388582 11.378663 -8.15807 -4.0693364 -2.625676 6.847136 -14.278129 5.736408 -5.9968605 -12.9758625 9.870666 25.75711 17.00264 -0.6591088 8.513309 -17.509554 4.0045123 22.345152 -21.886185 0.52271104 -10.276691 -0.9177704 -21.029375 -20.242432 1.8302385 -6.574978 -0.21173054 6.2529106 10.836546 18.714079 0.79143894 -0.17089789 -8.125653 3.809578 19.04578 32.341423 -9.895039 3.7269058 4.9111676 -4.547558 -8.61242 -27.164558 -14.34108 -15.462232 17.486584 28.896486 -9.786117 3.0968335 3.6562624 25.262787 -2.1417415 18.698051 -7.100344 28.711903 -10.01045 2.013607 -24.24536 8.1867695 -2.101118 6.160671 13.622742	AP4 hapten is a heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group. It has a role as a hapten.
9818200	5.7996793 6.3954253 -2.4503717 -6.035837 -4.8199167 -8.941942 -4.7861576 0.45706806 -3.458213 1.6784133 4.507183 -8.568739 -1.8671173 0.892806 -3.1643567 -0.4634441 4.6400256 0.7264527 -3.283939 6.3178754 -6.352964 -0.54225457 -7.996118 -6.0718083 -4.41992 0.8766753 2.511612 8.845688 -2.8263013 -2.7310376 2.1564708 1.1026899 -0.4931811 6.9062757 6.92999 -0.39414096 0.7244865 0.91529953 0.2023393 3.8214464 -5.2157 0.4590199 3.83314 2.048661 -4.6567945 0.8312843 1.5672073 -1.7602477 -1.8114581 1.6658088 4.6892624 1.1102924 -2.35253 0.22502851 0.5112128 2.9476945 1.9486364 2.0521574 -3.1181347 -2.2322872 1.7778919 -5.3545303 2.1581972 7.458404 -5.407458 2.3849564 1.5618212 3.9181273 0.8874525 0.7935612 -0.47990936 5.8083367 -5.958895 -3.2179947 -0.67203313 -3.9251072 -4.093174 5.5420656 3.1602592 7.879904 -7.0345607 -4.4434886 -2.669046 9.519566 5.155121 -8.7112055 0.4670925 0.4743009 10.006214 -3.8394017 -0.40599155 -2.3785512 -4.1124754 5.5906467 -4.555495 6.405522 -2.8807442 -0.6118851 -4.558376 0.33091146 2.2855844 -5.0261765 -6.3708515 -1.2303597 2.3827262 -1.116801 -6.7652764 -3.3905618 -5.1271424 6.8025203 -1.8007879 -2.9160178 -0.88102686 3.1735916 6.3046823 -6.0556574 0.8535062 4.4883733 5.568046 5.85533 -0.39602405 0.5741829 -3.624608 0.7648299 3.4372694 -6.967202 10.843482 6.7368717 0.22085172 2.3564646 5.7174954 2.0180547 -10.150676 7.1151476 7.7182856 -0.4464395 2.0992162 2.8254035 8.243008 2.3863883 -1.486732 -2.0155625 2.787797 4.374188 5.3084764 -6.131117 -5.1950893 8.372102 -2.1737182 1.5159009 -0.93904537 -0.07436994 -2.3883066 0.14139812 0.3582243 -0.7837188 3.7689302 3.4769168 4.7605295 -2.5372362 -7.5218797 -1.6330855 -7.2863646 -4.584172 -5.358578 -8.528725 12.616492 4.308885 -3.1074533 -2.521743 -5.802518 1.4998884 4.255734 1.0426655 -1.5737939 -1.6513674 2.7067392 8.448074 -7.925059 -4.6362963 4.4865394 0.7277434 -4.8495903 2.3596044 5.215263 0.6657038 -0.24407853 0.33197913 0.7324496 5.7703 8.199435 3.3605113 5.544512 -5.3301406 -3.543809 0.36756974 2.4618344 0.5133824 1.8553413 1.1239307 2.322589 -0.06820874 1.7731425 4.349656 1.4251409 2.8727033 5.6636634 2.631882 1.0322058 7.1072206 4.342269 -3.4303796 -2.3843646 1.9553263 3.9700227 3.310081 -1.8801742 -5.6005106 -0.88893557 2.1591122 4.566313 -2.1997004 -3.710921 -2.5811136 -4.6908484 -2.1217933 -4.5070105 0.44295532 -5.822107 5.6419578 -1.5644361 0.21467574 -3.4233139 -0.6165136 5.008578 4.485657 1.5942576 1.1816221 -0.08805156 -1.8888519 -1.1656206 -2.2364252 -4.2778916 1.2551054 -4.605765 -3.5195298 -0.7411183 1.9869049 -6.1464286 -0.53411335 8.781823 3.4920905 1.5896484 1.3442528 -2.1233597 4.808501 3.7410104 -4.4960747 1.8745713 -1.348971 -3.8157024 -1.7323064 -2.5636215 1.6219943 -1.2916325 -0.88365173 1.0546719 0.9899842 6.3870225 0.25515783 -1.8902059 -0.6690478 0.10424222 3.6352944 7.6216874 -4.2350764 -2.7772694 -3.7640586 -7.2734036 -3.884588 -6.542692 -0.9974993 -1.7912114 0.30965173 2.3449218 -4.1711016 -1.5902423 -1.4142172 2.8519773 -2.0567195 6.787002 -3.4485607 7.227017 -3.9156258 -3.7195418 -9.343016 -1.3007615 -2.7710824 1.7240092 3.4258988	Val-Pro-Pro is a tripeptide composed of L-valine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-valine and a L-proline.
13633097	2.5197198 4.4565544 -3.299951 -3.9891727 -1.1561114 -0.45653242 -2.6493738 0.94862056 -2.9290404 1.5522028 4.4537506 -3.9697402 1.6605082 5.5597587 0.57146454 -2.493705 1.0554725 -0.7054287 -6.502643 4.1551 -2.6647465 -3.614814 -1.3026733 -2.9249103 -2.3575056 1.5648828 -0.721255 5.712169 -0.6496799 -6.025628 0.61812615 0.029772535 -0.7525102 6.504487 2.296601 4.730075 -0.92859966 4.85244 -1.9404032 0.58202386 -0.92206347 0.5363003 0.9646798 -4.1337023 -1.1316818 -0.49797076 4.5276003 -4.7715044 1.0385339 1.4877552 3.3538184 -0.98882383 4.0004196 2.844235 2.1988475 1.4177582 1.616913 -2.9643896 -2.9343452 -1.9370499 -1.4836446 -3.5378017 2.7831903 6.4813113 -3.2497237 1.3281049 1.1369574 1.0910611 0.23585048 0.6962361 0.43981698 3.1087558 -4.989326 -2.2193465 -3.3822126 -1.2254275 -3.538593 2.983293 6.2076297 6.4757237 -0.16677953 -0.7754059 1.3044677 2.7101057 0.73293704 -0.96735716 2.356997 2.9913929 7.8332357 -1.3372182 -4.681799 0.21981302 -0.39388448 1.6487364 -1.815027 4.4933686 1.0891199 1.6269869 1.3573899 1.3272625 1.5021673 -6.609056 -3.5753276 -1.7392527 -0.77586883 -0.10426441 -0.38920194 -4.0770736 -1.1843362 3.56098 -2.4871356 -2.9100335 -6.641535 -2.4119103 -0.041809678 -0.11193758 2.3171961 3.2265356 -3.1225846 3.6106608 4.1765594 -1.7794878 -1.9896917 -0.3733527 3.4760818 -8.286748 7.638699 1.734495 0.94999754 4.653183 6.997777 -2.0929143 -7.1017265 5.584759 4.0686064 0.515724 0.56207436 0.5890801 4.6304994 2.5226417 -3.9826303 0.29167932 -4.0731544 -1.4750376 4.630299 -8.022146 -1.0166473 4.5759683 -4.7827682 0.5462731 1.4801396 -1.9026598 -5.074898 1.5965536 -0.23696145 -2.4623535 3.2316415 2.2648423 1.7662091 -4.594658 -2.972346 -0.40028557 -6.542729 -3.1884975 1.0494056 -2.592691 6.967383 5.9473653 -2.735456 1.1825987 1.247007 1.5779896 4.523912 1.4713885 0.011817291 -4.30808 5.552157 4.2460046 -4.091286 -2.6569958 3.9051144 2.6420135 -1.8222054 -0.6530909 2.27871 0.78144574 -4.693949 6.2209234 -0.72411215 1.0133024 5.146825 2.3403053 0.34637624 -2.1145542 0.019930411 -4.676683 0.46969673 -0.07212183 -0.30310786 0.10072759 -0.8928283 -3.6685946 1.4178447 2.779458 0.4408963 0.23075399 0.53096664 0.5458287 1.847945 2.2536843 -0.79630804 2.8824396 3.0515783 0.7907089 1.9927839 1.5475754 -2.0596046 3.053129 -0.025355816 -0.747583 0.34263915 -3.075699 -3.8931985 -0.23385859 -6.047688 -0.92747605 4.617064 -2.1588898 -0.49849865 -1.8711857 4.7480845 5.6626077 -1.1204998 -4.0864778 1.7001591 1.9596369 -0.000116728246 0.24438575 -1.0343733 0.836633 1.4384376 -0.05003044 -0.5723007 0.4370569 -1.5381154 -1.9527947 2.5451665 1.431782 -3.3718817 0.5364103 0.27152303 2.2514396 2.7378316 -0.94224054 -2.1384017 -1.4717872 2.3065896 0.44450372 1.4193319 -3.2352176 2.0205925 -0.8508767 -1.6153191 1.7314248 0.24539337 0.80407596 0.09024125 -0.32350037 0.015235491 1.9806646 -1.0714217 -1.0810862 2.5366924 1.4639457 6.4340243 -4.973539 0.7708103 1.9912232 0.171393 -0.6545605 -5.180473 -2.314237 -2.8787935 4.1356597 3.180557 0.12773149 3.4333081 0.6304013 1.0979967 -0.43187493 3.1017835 0.6600965 4.869248 -4.969099 0.68937707 -5.6253405 -0.40374056 5.0935807 0.64130723 1.927578	Dimethenamid-P is the (S)-enantiomer of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide. It is the active enantiomer of dimethenamid, a herbicide applied to the soil to control various broad-leaved weeds and grasses. It has a role as a herbicide, an agrochemical and an antimitotic. It is an enantiomer of a (R)-dimethenamid.
135883865	-2.3368382 4.1894784 -2.4092875 -11.010543 -0.57079035 -13.077094 -5.470618 6.018199 -7.8773365 9.412714 13.853142 -11.228556 5.944372 0.09144676 5.7398705 -6.3021264 7.712604 -2.2947118 -18.863323 9.312072 -11.314846 -10.867606 -2.5523252 -13.607383 -3.0259638 -0.48407876 8.305571 10.381779 -9.351865 -13.277137 -2.2654068 -3.6696787 4.616502 12.073289 0.20450203 11.458455 3.0779746 7.5139666 4.095119 11.375752 -5.4270854 2.7356856 -3.1387656 -4.115516 -7.2858486 -2.3991773 11.196184 -4.7847075 -8.174624 11.359692 14.155609 4.1811714 6.547759 7.7787213 9.509487 2.2781403 -1.7423913 -0.30899373 -4.8664365 -3.0579038 5.4413004 -5.2365594 7.2374625 3.1382384 -6.341042 5.9769487 6.586361 3.4969888 -1.6624105 6.711649 2.2689142 5.169712 -13.465792 6.3813267 -6.499136 -3.0758023 -11.834072 -0.9895519 10.378425 12.536735 -7.210349 -10.913346 -5.5218835 8.65357 4.12118 -7.186044 1.5572069 4.333146 12.328765 0.42657176 -1.5793234 -4.5015287 -2.8638153 11.105741 1.7354034 3.0328667 9.501449 -2.8340971 -7.584723 2.7398963 2.841866 1.159564 -9.293239 -5.386527 6.3994093 -5.094434 -4.654498 -4.783869 3.0281026 10.850967 -15.48539 -4.601766 -11.449598 -0.89971864 5.763469 -4.8931556 4.6136565 3.6935241 -0.4040978 10.427276 4.4479685 -4.960366 -5.5612016 -6.523974 11.774335 -10.681356 13.551419 15.865915 -0.15832394 11.872364 10.656077 2.4910002 -12.0789585 10.585458 7.2286315 -2.737958 -5.900308 -8.301035 16.926928 5.6943164 -6.547918 -6.2960997 3.5958533 9.268887 20.588995 -18.666426 -4.5309424 8.49208 -14.424243 0.16415255 10.5663805 -7.5270715 -12.619983 4.7099695 -2.3242006 0.3613263 9.778525 5.4297323 8.121597 -8.141587 -11.530973 -0.6069074 -9.96681 -6.0327983 10.28081 -7.3410687 20.822426 10.129082 -12.414955 -7.006929 0.7493984 6.362548 9.603552 1.1567118 3.7476919 -6.1862507 20.848396 12.355363 -16.42709 -9.603783 12.977892 -2.8682528 -8.836658 3.1118507 6.261344 4.095437 -10.765278 4.760192 0.95826864 3.583887 14.909967 3.7195537 3.796399 -6.0273438 -7.2452474 1.4893347 7.036431 1.1940395 2.4252872 -4.7344646 -7.339997 -15.54098 4.7083125 8.259955 -4.2440367 -1.2382853 4.405781 3.7504213 12.538271 7.9531674 -1.4483589 10.113286 3.2669213 1.8288004 6.919158 8.017037 -13.042653 5.870074 4.164569 -0.7265333 3.3751311 -4.935216 -8.984346 0.19105309 -13.570031 2.0496297 9.855236 1.4582847 -3.451398 0.29851058 2.0695045 12.545969 -8.360841 -5.147473 -0.4350941 5.851133 -2.7616866 -0.23632108 -0.22896113 -1.387363 8.778497 -2.3880239 -0.7139559 -2.5749032 0.9061757 -5.5559855 5.6782646 -3.0657687 -7.747398 8.752302 6.6406107 12.941024 6.780021 3.5480819 -11.520728 0.16382663 8.352481 -7.854186 5.4423738 -5.0588098 1.9758316 -9.433774 -7.1116204 0.5871598 -6.4064255 -2.0582669 1.0120689 10.277966 9.578994 0.58614326 0.40547064 -1.0802946 4.588515 16.667694 16.167084 -11.129221 0.42263296 9.108331 1.6903591 2.5641966 -14.556308 -7.5905957 -8.011527 8.043387 15.743547 -5.1474624 6.197084 1.6655471 9.541771 -0.18568563 16.087673 -3.4943004 13.959742 -5.7233915 0.083561435 -12.746465 2.709188 6.724308 9.893938 5.0097814	3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGlyNHNHBoc is a tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide, a carbohydrazide, a monoazo compound and an organoarsenic compound.
4095	-1.5880849 5.547322 -1.7627127 -3.0107074 -1.6551349 -5.245016 -4.986327 3.0151207 -8.3156185 5.5207014 5.6820855 -4.6610875 2.0541763 4.3250394 3.5868092 -2.7290988 2.6332662 -0.6247869 -9.49553 4.3701243 -6.6073246 -1.2798297 0.54744333 -6.863167 -1.9832625 -0.924139 -1.4474388 7.4809012 -0.7254473 -8.43308 -0.9893075 -1.5906025 -0.59751546 5.097998 2.1996183 4.4222913 3.8374069 3.7894597 -0.9968077 1.673934 -3.705775 2.3020077 4.349113 -4.3382154 -5.5617604 -2.5152738 7.0296106 -3.7259967 -0.43970624 2.3647482 7.7954197 -0.29692197 4.4528885 0.8225757 -1.8844509 -0.20150283 0.13358808 -5.0531673 -5.171538 -1.304455 -1.1540601 -1.4958853 2.6471047 7.3123107 -1.8469865 4.060613 -0.94798493 -2.1373122 -0.68361014 1.4010587 -2.840264 4.871802 -5.114267 2.39625 -1.5866289 -0.39915064 -1.767376 4.4597354 4.13666 5.6943984 1.8131499 -0.24069269 2.136852 2.3929863 -0.7435696 -2.822344 4.8534074 -2.2796865 8.070639 0.22152787 -1.0746073 -6.004598 -0.93165874 1.687438 1.2683848 3.0314624 -0.9607791 0.707853 -4.10897 -0.5206069 -2.6737704 -2.3577664 -1.1816622 -1.5095241 -0.2279185 1.9499874 -0.39967483 -3.0233095 0.5377387 2.9271908 -3.906719 -5.781872 -7.820951 -4.39551 3.1745086 -1.7773118 3.7027667 4.4262214 -1.3776753 4.5744467 0.868916 -0.45532906 -3.668095 0.057488512 6.197175 -8.173559 4.904468 7.410397 2.6518443 2.0341215 8.970466 -1.7472388 -9.862805 4.0017014 2.97746 3.141221 -2.6899056 -3.9453998 1.5004048 0.7696193 -4.4537706 1.7123848 -0.47344214 3.4935927 10.010013 -8.5418825 -0.9354118 1.7363144 -6.053062 2.903433 7.2891245 -8.461133 -11.398035 4.7562394 -1.2759541 -1.880232 0.28115088 -0.08303636 3.1808023 -7.242035 -0.8895445 -0.5391269 -5.999785 -3.0025005 1.4103414 -1.4995145 11.506792 6.3067265 -3.6963403 -1.6919663 0.35975304 1.2775831 5.372152 2.8317583 4.765748 -6.7164316 6.014903 1.8912718 -9.746886 -3.5559113 8.73989 0.22951736 -4.245506 0.8153241 4.539004 1.4349567 -8.367228 5.3661203 -3.5051794 1.0434232 7.4673853 -0.34272054 0.26664236 -4.1103053 -0.9577606 -3.12839 4.455191 0.6344613 -0.690578 1.9277917 1.6862036 -8.134606 2.3395486 2.095034 0.54928344 0.2857113 1.9036784 -1.9179113 5.1785855 3.4409714 -0.094441086 6.219415 2.7578099 1.1042655 5.4264193 2.692624 -4.5677137 4.674813 1.0120435 -1.742573 2.4936955 -7.157823 -5.9488735 -2.8244073 -9.357176 1.010511 4.2431984 0.3678701 -0.5510715 -0.25743002 3.8902876 9.8235035 1.3708706 -2.005845 -0.59885406 1.4420538 -2.5753732 -0.6424473 -0.057469018 -2.1412873 -0.36314085 -1.4037508 -0.59971184 0.32257402 -2.9435654 -1.7927468 2.1348279 -0.35735664 -7.2436013 2.5399113 2.6598275 6.390937 5.1261415 -0.18292972 -3.9148364 0.020294957 3.9790983 -3.2622492 0.08505629 -4.301543 -1.1065215 0.98082423 -6.5359387 0.60091966 -3.783343 -0.9388101 -0.8232092 -0.5688474 2.0388527 4.922184 0.6688565 -3.7190976 1.3168446 7.310924 10.164823 -6.2058663 0.7079534 5.6981993 0.15583676 -3.2658603 -8.901606 -6.1859818 -6.201179 6.7991037 3.084054 -0.6860567 5.0660276 -2.0584908 3.7153678 1.4772742 3.8889792 2.1779127 6.8509703 -4.818879 1.0063305 -6.931226 1.0967678 3.8024912 1.7801507 3.2005432	Methadone is a ketone that is heptan-3-one substituted by a dimethylamino group at position 6 and two phenyl groups at position 4. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a xenobiotic and an environmental contaminant. It is a tertiary amine, a ketone and a member of benzenes. It derives from a heptan-3-one.
2126	0.3062302 4.303689 -3.1801963 -4.003381 -1.8706039 -6.143029 -4.972968 4.186479 -2.71632 3.770097 9.038025 -7.895259 0.65014565 6.84194 5.2863994 -1.8010874 7.654199 0.866101 -7.433447 3.6209834 -3.8550706 -7.2122574 -1.4743141 -5.8796654 0.2405174 0.516245 -0.23880616 10.923043 -3.7339716 -10.038484 -0.20500788 -1.6983439 1.4527788 5.7055573 2.039765 6.1859665 2.1123369 3.3119235 -1.1461511 1.469091 -4.3095064 5.6051464 7.463455 -7.2313285 -1.7999095 -1.2686951 6.3297296 -3.1660955 -1.572798 3.558171 7.484919 -2.5847347 3.8047726 3.9739678 -1.2367197 2.0068045 -2.8900666 -0.6722362 -3.3776317 0.13778368 3.7889287 -1.908038 -1.9206891 6.050868 -4.740195 0.8442993 1.637406 2.2736793 -2.1990223 0.74190617 0.014164507 0.22910523 -5.8205876 0.040867835 -1.2877252 -2.2730339 -3.0499728 5.060369 7.232874 7.8959236 1.1222892 -4.5760145 -0.6827255 4.237423 -0.0819993 -3.1061182 -1.2981989 -3.8111362 7.417136 -1.3566223 0.19484463 -5.024393 -2.631612 3.5850117 3.45622 4.167095 1.1645638 -0.38308468 -9.7086735 -1.2579669 -2.287975 -8.287384 -5.341847 -0.9033121 3.0089269 2.3281446 -3.245188 -8.128264 -0.8348551 5.553228 -4.8493166 -0.07352666 -3.7023237 -4.156388 6.034202 -4.7087917 5.057874 1.3054634 0.83636045 9.501236 1.4289889 -0.7265154 -1.7816783 -1.1437749 10.101282 -6.778345 7.862751 5.071091 -0.6989497 4.2359548 4.0860248 1.9443667 -10.72244 2.5819879 6.119947 4.648982 -3.6780677 -2.9884634 6.4562182 8.148326 -3.9054434 -1.7505393 0.2354795 2.432925 6.463425 -9.725903 -6.762207 3.29979 -5.8086185 0.6697941 4.0508413 -5.740507 -10.233502 2.084938 2.4870052 -2.680747 2.763873 0.9627136 3.3836052 -7.3506055 -1.3960347 -0.31471747 -4.653662 -2.9679635 0.23282585 -2.1308792 10.713958 4.5353155 -7.380219 -5.301578 1.413894 0.9813528 4.1187277 0.73459566 0.8672836 -3.0925734 2.04276 3.826475 -5.504038 1.0244555 4.774073 -0.78878427 -7.6541715 -0.050494693 3.5334153 0.8576236 -10.504277 5.101349 -2.0120552 1.4881958 10.078296 -1.4324486 0.82910746 -3.7801683 -1.8423569 -2.7797856 6.748857 -0.9937701 1.0007749 -1.2352316 0.75575185 -6.416516 2.0320911 6.1813188 -0.22436756 3.8000844 5.646101 -2.0297122 6.892522 3.9577274 -1.5356549 7.214591 -0.016523965 -1.9391774 7.3178573 -0.35300517 -3.163876 1.207481 1.48331 -0.24955906 6.012282 -6.3416615 -10.652058 -2.6760225 -5.396808 -0.611716 5.5948734 -0.48271075 1.8763385 0.91403836 0.64564043 9.95501 0.46132785 -5.8007417 -1.1943258 1.3705866 -0.9538691 -0.64656055 -1.1142864 -5.7683425 0.008470025 -2.1554353 -6.345051 1.7171794 -5.1756363 -4.1760244 4.6706896 4.7603846 -6.4172873 0.4806641 4.409004 6.4780507 3.4255135 -1.0034565 -5.1699843 2.7603328 5.7849374 -2.0915687 2.6909504 -7.2207885 -3.8297393 -2.1403108 -7.117094 2.8619866 -7.7051563 -1.2539084 0.8900788 1.3071705 3.3327494 -0.15705433 3.0112824 -2.1495104 0.8033958 12.778563 8.816959 -5.382648 0.64198923 7.9618855 -1.5866294 -0.76741207 -11.921539 -5.3557954 -2.0531967 5.482017 2.4454303 -2.9626174 -0.8902256 0.6156235 6.8543262 0.5453637 5.6430244 0.06020932 9.949025 -0.94518685 -1.8513176 -8.382176 2.3271668 -0.6594645 3.3465295 6.819439	4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid is an amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARalpha agonist. It has a role as a retinoic acid receptor alpha/beta agonist and an antineoplastic agent. It is an amidobenzoic acid and a member of tetralins.
138911170	-0.21932109 3.6917825 0.5385496 -5.909763 -1.6980066 -6.656671 -0.64410484 3.9064722 -3.3630605 2.1240659 2.1844575 -4.887746 1.6029905 -4.6174965 -1.4582413 -4.9054604 1.4576075 -0.27344966 -6.0624824 3.5646434 -4.649905 -6.64577 -1.8956566 -7.607998 -2.215965 2.685497 5.2444873 3.534878 -4.027138 -7.516615 -1.7884701 -4.346143 0.8084659 6.62798 1.9574087 5.151084 -0.1954399 6.4960065 1.6719996 9.49359 -3.784375 0.59266454 -0.18938133 -0.7756956 -8.187738 0.82755697 -0.2836053 2.161762 -2.895776 4.9825883 5.465088 2.588407 1.8428359 5.385067 4.4535117 0.02655524 2.9578059 0.5749329 0.053788844 -2.1853142 0.7043462 -4.029458 4.3862443 3.8779714 -4.3062906 2.7582302 4.2089577 1.459848 1.8498838 1.3493787 2.2380998 5.124053 -6.4232655 0.59080166 -2.7633061 -2.2306736 -4.566305 -1.1759613 0.95856136 3.605327 -5.758304 -6.0071735 -2.6413035 4.836153 4.6645837 -3.5351276 -1.7827479 3.9180255 3.5723715 -0.38524303 -0.12593606 2.0393574 0.60345733 5.6129 -0.097467914 0.9904177 2.5837765 -2.275852 -3.1235306 -0.19797455 2.2093544 0.55810666 -4.810612 -3.9046848 -1.4671772 -1.7789776 -3.5236106 -0.8055982 -0.60776854 5.611033 -3.6541703 -2.3545816 -5.7423615 0.29166764 0.6723574 -1.0134447 1.9433904 5.2223425 0.5823343 5.047504 2.5645769 -0.9719087 -3.0237525 -1.8217623 2.4683719 -4.9594703 7.546302 7.288839 -0.98568463 3.7210245 7.2034006 0.7399227 -5.7015877 5.289951 5.7707376 -0.9547726 -1.1186206 -0.38936698 12.338976 1.1573595 -0.9201233 -1.8360442 -0.040202335 6.00746 7.296807 -10.018345 -2.148586 4.197319 -3.8147097 1.4105787 1.4828281 -1.1390177 -5.0472865 1.4054391 -0.16948009 0.16767383 8.071311 4.234144 7.7461348 -3.0665932 -11.061174 0.9995947 -2.902508 -4.8590226 2.1804118 -5.9743237 9.180727 4.533288 -6.576303 1.1268519 -0.7993236 4.0662036 2.9276457 1.8173119 -0.62114817 -1.4147235 9.619401 8.36368 -6.738017 -8.521125 5.4090796 -2.434032 -5.8965387 4.056702 4.9083757 2.5209992 -4.415198 1.3100431 1.6931452 4.027279 5.9063787 6.079403 2.6156237 -2.5882995 -2.2842607 0.77777624 5.1116333 3.6915746 1.5540798 -1.7260166 -5.944925 -2.4466045 1.9649575 5.897081 -2.7846127 -2.76991 4.390629 3.0932891 3.906927 4.591431 1.4448814 1.3821931 2.2135222 -2.7487712 5.5187693 1.0651448 -7.486991 -3.1394377 4.5723996 0.41085178 0.008252561 5.7124834 -5.597007 4.512994 -8.013701 1.8534575 -1.2086898 5.2740946 -5.218022 2.6379075 0.3631171 1.3734496 -7.009482 -4.1336107 2.185011 2.5184042 4.7075973 -0.77294254 -2.7802901 -0.06827995 2.616389 1.4980805 -0.8538683 -0.4377019 1.8389862 -5.242581 0.06778048 -0.7668717 -4.483492 1.4629177 7.887871 2.0735617 -1.989183 1.9850357 -2.4858706 -0.9089042 6.9919086 -1.7995989 0.62570584 -3.21269 1.8388408 -7.4294705 -1.486929 -1.3193283 0.23661347 0.99362826 2.8268354 1.5607202 5.1716046 -4.3510685 -2.235836 1.3635778 4.767666 4.6686583 4.4161215 -0.6017845 -3.208687 -0.8328473 -2.239975 -0.83788973 -5.101659 2.6128445 2.2953568 0.13796514 4.504008 -0.087363794 1.209948 0.74218225 3.7835467 -1.1662216 10.127149 -2.2126915 4.6140323 -1.924313 -0.9483741 -5.8638873 2.175244 0.029662013 5.7420983 3.9187698	N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine is a dipeptide that is N-[(2S)-2-aminobutanoyl]glycine in which the terminal amino group has been acylated by formal condensation of the 5-carboxy group of 2-oxopentanedioic acid. It is a dipeptide, a secondary carboxamide and an oxo dicarboxylic acid. It is a conjugate acid of a N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine(2-).
56655568	5.177632 7.9363756 -0.39504293 -8.064879 -8.08371 -13.2082405 -5.7047215 1.5438887 3.8914857 8.602074 9.707534 -8.444771 -1.6047758 5.821925 0.7417152 -3.941329 9.9695 -0.80988806 -21.047377 4.1989846 -4.473335 -16.274124 -9.997925 -7.90233 -11.934726 2.158318 1.0747061 20.193832 -2.5874553 -11.903731 5.6486635 -7.112177 -4.471797 11.985502 19.526321 0.66271275 -6.092121 18.258886 -2.8865383 2.323538 -7.411197 5.405538 8.227939 -8.609004 -9.875754 -7.8468714 -2.3837047 4.569098 -0.8397608 14.810736 14.806359 -6.200711 9.697359 5.0417614 11.088721 1.2156874 -3.0339868 5.9215703 -4.2099175 -2.8382123 5.734597 -15.062873 -1.3028973 27.148317 -4.6552577 1.1074234 7.86805 1.5990114 6.9371357 -5.2704134 -6.701884 3.7208624 -15.527161 5.1571727 1.6199448 -1.5732443 -12.929852 15.937417 3.8085341 10.4427 -12.866283 -2.202989 -1.4198135 15.364787 3.299941 -8.908192 7.5632153 -2.0235107 22.2877 -8.603559 2.1971042 4.9186945 -0.7299233 3.140312 -5.6251836 2.8996189 7.552914 3.156861 1.5603404 -1.7855068 8.892329 -7.2234206 -13.359989 -0.25011933 0.072078995 8.975903 -2.65417 -12.20897 -3.0041351 15.394546 -7.917051 6.015519 -4.690264 -3.5130339 13.471861 -5.8415136 -0.52241534 7.530885 12.059784 14.536956 7.66719 6.0041184 -6.4543066 -1.9434949 10.33057 -27.769972 20.081692 13.830664 -2.3945632 15.210725 11.57 -1.9757122 -18.64546 13.895838 20.581598 3.1420372 6.498434 5.382641 23.260023 11.905984 -9.286569 -0.7711201 -4.546903 4.737951 13.794332 -22.138405 -10.121423 14.865316 -13.355544 -1.2661892 -1.801254 1.8625803 -15.978348 6.5442357 3.280173 2.079247 12.158576 14.136209 22.541222 -7.466151 -20.546284 3.106981 -8.851323 -10.647542 -3.3970785 -0.7828688 23.356518 16.406006 -19.399021 3.0587404 8.501356 19.438929 0.77904165 6.9317985 -8.98432 -5.1790795 13.626909 17.715195 -13.0474205 -10.609601 -4.5380716 4.3418064 -15.958589 1.7328805 6.401813 1.4862273 -8.684436 3.5297787 5.845113 7.2962856 10.202705 15.008208 2.0320983 -2.0374384 8.169909 -1.0466222 12.077386 5.449369 6.3704557 7.7465496 -4.884723 0.59549254 5.799951 15.617009 6.017448 -2.181638 9.112333 2.3649013 4.286819 8.87352 -1.1857234 -7.9225607 -3.0990794 -16.842766 0.13889824 5.84768 -3.7871733 -3.2219124 10.2378845 2.4306602 -0.7422967 0.49302128 -9.195422 7.358376 -15.228989 -3.972005 -9.834798 5.181044 -1.7492541 14.004375 4.745356 4.4570045 -1.9353722 -5.0494556 3.0813055 5.9342685 12.297624 -0.18518569 -12.603183 -8.580334 -4.7446046 2.3729568 -1.3690879 0.5616416 -0.040367365 -1.957581 0.82787335 0.08446235 -8.324367 -3.6027818 8.094482 -0.2711646 -6.1426272 3.9892597 2.1614947 6.047888 3.4857256 -9.23755 -3.1293368 1.9129335 -5.886842 -3.9648402 -2.7657545 -5.869766 0.29826522 -2.44953 -0.65712523 -3.250083 11.601832 -5.265334 -3.2067158 -9.66015 -0.37665823 11.850308 9.586612 6.1657453 -5.20676 -2.709114 3.4986076 -4.7678733 -16.282843 -4.2065735 -4.332221 3.6815324 6.4691777 -4.687281 -6.7923245 -5.431387 13.08685 7.6616592 14.167515 -1.9835634 22.147896 -0.9859256 -1.3422778 -23.8841 3.4363275 -4.780902 6.2812014 11.664934	Klymollin F is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle, an oxacycle and a tetradecanoate ester. It derives from a tetradecanoic acid.
86290136	5.672311 5.770224 -3.2667718 -2.0240664 -5.5951366 -7.0057845 -5.5632114 -1.1928365 0.8538576 8.444364 8.043432 -7.205536 -0.4691667 11.008966 1.528856 0.41684914 7.766308 -2.0343726 -7.8670163 6.639555 -9.156902 -8.519656 -9.357215 -1.1642562 -8.729099 2.5091386 -0.10781585 15.043839 -0.35982358 -6.340977 -0.17475124 0.8549737 -1.3558254 5.452561 9.877724 0.88298833 -1.2692746 3.39242 -4.6993284 3.168464 -5.586859 1.3250916 10.553477 -1.2464051 -0.62376475 -3.38819 4.229666 -3.5975294 -3.4285707 4.098022 6.7321754 -3.462687 4.398446 -0.57094944 2.7511215 6.4380503 2.0368893 4.6826935 -2.13711 0.9882307 5.1699862 -6.046883 -4.0889597 7.39119 -3.6109633 -0.54965246 3.5310109 5.233058 2.6124754 -3.5305524 -3.703586 2.6679265 -4.924626 -2.3600717 4.3000865 -6.579684 -2.1691403 8.460103 4.0684323 5.084025 -2.8783264 -3.3423748 -1.3485827 7.2572975 2.6812603 -7.981142 3.725957 -2.808145 12.572374 -5.049078 3.7550468 -2.3106394 -4.186244 2.5832548 -4.4304323 7.127768 -1.647901 0.29733676 -4.898481 -1.5398774 0.0024722964 -10.760595 -8.9414215 -0.1982258 4.665556 2.4214234 -7.3847394 -9.028347 -6.6936374 7.841996 -8.897701 1.0046245 4.109598 0.27906084 6.976203 -4.4484744 -0.20419133 -2.0353518 5.449879 6.675947 3.3404105 2.2551856 -4.183397 -3.7641041 7.19874 -9.597697 9.94784 5.713602 -3.814653 8.157497 5.490719 1.9078528 -9.520932 0.2947175 7.3938437 3.8607397 6.354781 3.9574451 8.219431 6.509892 -5.671992 1.0654899 0.2412622 6.405793 -0.27262193 -4.2891903 -5.0280256 4.018365 -2.3388886 -0.45112824 -4.447253 -3.2323108 -6.886619 1.159864 4.7992096 -2.9760895 5.9552064 2.654559 3.966424 -2.9216456 -5.0796676 3.3199332 -7.0033617 -5.1324086 -10.846933 -4.795229 6.659207 0.60466516 -4.4113684 -2.2681906 -2.0208545 2.816633 1.2941177 1.9567227 -1.7938485 -4.43946 -0.91143143 8.1380205 -1.951864 1.8528688 -0.36522305 7.1135793 -8.052626 -1.0081332 5.272368 -0.30923882 -3.2372398 2.0826955 2.639396 3.7727332 8.471235 7.1487293 6.9214444 -6.9132667 0.10655971 1.2451218 7.4798408 0.23076198 1.2174666 1.6587251 2.2068195 -0.7381466 6.3798795 7.0068727 4.425521 7.0319343 3.891332 -0.8260308 1.938123 5.7385654 -0.8823049 -1.7456346 -4.1627455 -4.5400195 3.7310076 2.112654 0.10060576 -5.215284 -2.335038 2.172379 5.784457 -6.4016533 -4.664163 0.4779256 0.1277804 -6.9016542 -1.2884778 0.31402373 -1.40965 4.1484175 -0.79483026 -0.12712917 4.827386 -2.5047758 3.5490963 2.9043894 3.824857 -0.002110988 1.0676391 -7.6258364 -5.239463 -2.0387201 -4.949373 2.646504 -5.7853007 -2.5276115 0.6016333 6.1651764 -2.3428974 -4.981806 4.106392 1.6891508 -2.1126242 3.3135266 -2.1169958 7.0214214 6.149557 -2.732131 3.110071 1.9215883 -6.0337715 1.927969 -4.8774347 1.1335938 -6.8937244 -3.8877969 1.174425 -2.5543609 5.183911 -1.0595541 -1.9270409 -0.852438 -3.380262 8.800183 8.127636 -3.067582 -0.16738862 -1.907759 -3.2805974 -8.661399 -9.998582 -4.2408876 -0.1057052 1.9039824 1.463375 -7.226712 -10.719173 -1.1276878 8.458452 3.248177 2.8958614 -0.73361343 10.892899 -0.84039277 -3.7368484 -9.398642 0.9846828 -2.9882584 1.243175 4.4072766	3-oxo-23,24-bisnorchol-4-en-22-oate is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnor-chol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oic acid.
13185	0.55168015 2.4224215 -0.3594511 -4.865005 0.27133888 -4.2950435 -0.57265127 4.7021184 -3.1089535 1.950775 1.7876718 -6.137743 0.40191433 -2.5850625 -1.5006528 -3.665549 0.036455363 3.034971 -6.3657103 0.58994055 -3.3495116 -3.2739384 -0.46279514 -9.4391985 -1.231445 5.2589126 0.93910414 5.3064823 -4.290905 -4.5115585 -0.701815 -3.2281108 1.3022164 5.5248237 3.3085375 4.8036203 -3.3719902 10.207256 -0.7512464 6.6456985 -2.9217067 -4.124434 0.053843334 -1.2406524 -8.17983 0.20564258 -1.8750305 2.4750547 -1.2151775 4.649522 4.389737 2.6902642 3.8354888 5.495208 3.1780672 -3.8117428 0.79599625 -1.0848455 1.1856114 -2.3104217 -0.5286449 -7.621304 1.2424196 8.219417 1.9844128 0.3518309 0.13082397 -0.13323064 2.7091854 -1.2239878 1.2389117 0.4354137 -3.1750975 3.5209384 -1.5984108 -1.5503253 -1.2517092 3.0558674 0.92975336 1.4262168 -4.4525237 -3.4468875 -0.2536111 4.7798066 1.955601 -0.9343273 0.53599846 3.2726135 6.783149 -3.667954 0.8742337 4.9547772 3.827151 0.81062603 0.70424557 -0.8995391 0.9678242 -1.2602377 2.059577 4.0498757 3.1740527 2.1686702 -4.309936 -1.7683184 -5.995388 3.5208101 -0.26155272 0.90036887 2.4095833 5.7744412 -2.6455302 4.119666 -5.550797 -1.3258731 0.040547386 -1.2089134 0.59566665 3.1306963 2.6988144 6.993259 6.4326553 2.69527 -5.380052 -1.0926499 1.8370283 -8.324079 4.6178913 6.799843 0.18983391 3.1282027 7.3147087 -4.2573657 -2.8929956 2.099086 4.8667884 -1.4141357 2.923296 2.166784 11.457375 -0.37930644 -4.5578017 1.0243554 0.5001712 4.5841575 8.144735 -11.288016 -4.842503 7.2815876 -5.5165777 1.6988759 2.6013799 -1.043959 -5.7859187 1.90001 -3.20856 2.8733988 5.8704896 7.4540486 10.534023 -0.48609868 -8.734155 1.6112041 -3.7002058 -4.916019 4.169933 -0.83523166 6.0021534 6.5929213 -3.6550744 4.672184 2.659924 4.746861 0.5096282 0.8262524 -1.5488834 -0.5313357 10.236714 4.1041903 -8.351635 -8.285994 2.2200685 -0.8408681 -4.6245537 1.8560326 5.923796 3.9011147 -2.9989977 0.44743145 3.2157607 6.5187426 4.108465 8.334245 -1.2769125 -1.1115943 -1.7784036 1.3805363 2.1272564 5.4259143 4.0945716 -0.062412284 -6.7228 -0.36258826 2.3383133 4.0168023 -0.17977297 -5.9248524 1.6146393 0.78789335 0.9901573 1.2271525 -1.8082874 0.78666675 3.2565491 -6.901381 3.1983292 -1.996873 -6.7719793 -2.3178887 7.094414 -2.0838745 -2.4464908 4.8825326 -5.0045834 4.7365756 -12.328405 1.4432876 -2.9464586 2.5926893 -5.232412 5.0467653 -0.06362318 1.1557317 -5.1853013 -3.1904678 -0.095393926 1.0947158 7.8763437 0.74505275 -3.486939 0.6836006 -0.5602282 -2.0776713 0.62009 -0.7506958 2.1158245 -0.21121506 2.062043 -1.6527042 -3.662603 3.7011757 5.7639446 -0.89483947 -2.5169396 1.588314 0.35261846 -1.8388667 5.4955893 -5.2515645 -4.659283 -3.9193075 0.9786235 -5.6928763 -0.19752641 -2.3637664 2.1126814 0.058372974 1.3250992 -5.410855 4.7310567 -3.325657 -4.6338167 -1.1068876 3.2906463 3.3955219 0.5230239 7.295022 -3.9438577 -3.2265995 2.273514 -3.4267747 -5.0249453 -0.060744967 -0.0058549494 -3.0017288 5.255195 1.2760583 0.9128137 0.04674676 5.307347 3.1081417 7.4639306 -0.049200818 4.4055014 -0.17008638 1.4217439 -5.67023 4.258122 -0.9566664 5.4442987 4.587581	Tetradecanedioic acid is an alpha,omega-dicarboxylic acid that is tetradecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a human metabolite. It is a conjugate acid of a tetradecanedioate(2-). It derives from a hydride of a tetradecane.
452110	6.220625 9.633727 4.4124904 -11.9963875 7.634222 -10.583649 -4.670626 11.162154 -8.287937 6.2325554 13.453622 -14.905557 2.9556556 -2.209009 -2.6811147 -9.327968 -3.6956885 10.204899 -20.653893 -0.10827282 -10.403934 -8.940104 -0.34571707 -21.177649 -7.9296427 13.955302 -1.0778011 17.398628 -11.675214 -12.824613 0.8886055 -10.222812 -3.360833 10.16545 13.78972 11.384462 -8.781255 28.912935 -2.987222 12.608933 -7.027359 -14.416298 -3.5559452 -7.249112 -20.859205 0.5337211 -1.0808605 4.3205547 -0.841385 8.805498 16.37967 4.319075 12.300369 7.853164 12.456406 -14.784112 3.1218581 -3.814056 -2.4768739 -7.4410167 -2.6753345 -20.390419 4.1959176 22.787487 9.900666 2.9750361 0.15809602 -4.1785336 9.537719 -4.303141 -1.47494 -0.9273516 -10.8057375 12.588699 -2.8935914 2.4782214 -7.356061 10.901579 2.7366147 5.870313 -11.801279 -3.4451241 -0.690218 11.249027 3.0352256 -0.4268003 9.912922 8.511328 23.716524 -10.188653 2.2281501 11.559545 11.981313 -2.9490407 -1.9350451 0.0037938654 8.566786 -1.5219548 12.522852 13.906049 11.476072 9.3907175 -7.7194686 -1.0015446 -20.664946 7.758306 4.209606 -2.874616 7.8515744 20.810814 -10.887857 7.8445997 -17.462034 -2.4724689 6.5428224 4.9941597 -3.3737555 6.048573 11.235113 15.250979 23.393312 4.896906 -15.898327 -0.8713746 7.6421447 -33.61717 18.28283 23.320435 4.398385 15.36191 21.144945 -13.383038 -9.345776 9.612746 14.3985 -1.1471179 10.146122 6.2549076 26.93592 1.2780738 -12.982124 2.7622237 -0.58203137 8.337593 24.07689 -28.336956 -6.38064 23.470598 -16.491693 3.1266336 8.684285 1.324691 -16.715305 3.858652 -10.885032 9.408554 11.231297 22.153587 30.128496 -2.3719711 -18.738564 6.665902 -13.810859 -14.69418 16.18719 -0.55242693 12.207319 19.325188 -10.834412 15.079338 13.090429 20.117535 -1.7332311 3.1243043 -4.7171555 -2.3271036 30.717941 9.831805 -20.934483 -24.555231 2.9120831 3.8278577 -10.223778 -2.0342612 13.638296 8.401643 -6.230194 3.673472 8.304464 15.408388 7.8104916 27.148863 -4.057027 -2.200645 -1.6512222 0.3190924 2.0931346 13.567629 7.279115 3.4996426 -16.115862 -3.4188113 6.7025414 7.3972545 6.248749 -10.603409 1.8872077 0.6664475 1.9428685 4.9231896 -9.738371 -3.4507158 7.7163525 -15.911914 -2.7378151 0.7743541 -11.957533 -0.035742752 20.476849 -5.3349795 -6.8057957 10.976249 -11.236828 7.7829466 -33.23782 0.7959784 -10.342368 0.38923725 -9.799476 11.9681835 3.8590987 7.1026173 -10.9647875 -11.793843 4.027858 2.1540327 23.623869 -0.5140316 -10.122995 1.6921797 -0.83407015 -3.5636804 7.424876 -7.0003843 7.8966136 4.8220534 4.451771 -3.275461 -5.2017517 12.902206 8.925821 1.1222204 -0.38949627 1.3370774 2.667707 -3.6263654 9.954703 -14.895995 -11.913339 -8.939206 5.6629252 -10.97756 -0.23906076 -10.809861 16.058052 -1.0969586 0.28650087 -12.381431 13.883227 -6.840732 -10.435112 -5.310475 7.229138 3.9327843 5.793863 22.009325 -7.446437 -12.110836 13.1446085 -7.6570935 -6.0858135 -4.9582963 -8.5861225 -3.8616776 16.116356 6.802494 6.1932926 -4.6417274 10.300398 7.3629756 18.273893 6.551775 12.453103 -3.1174426 10.447568 -15.432123 4.9684277 2.9809551 8.813836 11.864054	1,2-dihexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl). A synthetic phospholipid used in liposomes and lipid bilayers to study biological membranes. It is also a major constituent of pulmonary surfactants. It has a role as a surfactant and a mouse metabolite. It is a phosphatidylcholine 32:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.
5281718	-1.2652376 6.7614126 1.9307308 -3.6140924 2.2272646 -16.123642 -5.0133142 2.2049882 1.1267452 3.6603396 8.238692 -9.767391 -1.0720017 10.995199 8.082735 -1.6602182 4.815082 -2.8883514 -18.401285 9.171016 -6.0305185 -9.772956 -3.452979 -9.329987 -3.2464035 0.7026522 1.8839573 9.286632 -2.1992044 -4.7648683 0.41367394 -1.5642776 4.244097 5.641927 8.037436 2.7279172 0.7735626 5.580926 1.8871831 -1.3064427 -6.784722 2.3327072 -0.1529661 -4.6283264 0.8893275 -1.1114556 6.1867547 -0.18943407 0.54236597 11.607128 8.063555 -0.178815 4.124192 1.6203221 3.481433 0.7008914 -7.0833783 1.1858524 -1.942413 -1.0502813 -1.8013412 -2.8346565 -1.4793736 2.4017391 -1.5405633 -0.058279216 0.6282159 0.6206616 -1.9908495 -3.143837 3.2575898 2.6029098 -4.4347954 3.14327 -2.5442803 -6.2703533 -12.19347 12.84352 5.4250073 6.711801 0.40052688 -5.8423085 -2.062417 0.040714227 1.1902232 -1.6254871 2.2591197 -1.7577934 9.937896 -5.1326704 -0.7422528 -7.0395455 0.045405693 0.47080743 0.9873159 -3.670752 4.660324 1.7589839 -7.2556114 -0.402066 3.8253732 -4.6118374 -10.12706 -0.89922833 6.9127393 4.0976324 -0.123299405 -3.6060176 3.5121248 0.7737483 -5.125608 -0.40768203 -0.56919754 -3.793536 11.435165 -7.164748 0.3151129 2.6920578 5.6409006 8.657391 7.222972 -0.17508821 -7.8368444 -3.6605623 9.768811 -14.084177 8.729169 8.804684 -7.1975136 3.377593 1.3825127 1.6753187 -10.491038 3.2715511 14.700667 6.7300415 0.67431796 -6.7919354 7.872256 10.538202 -5.4265404 1.5343235 1.6891708 3.9978461 17.473307 -9.684687 -5.447311 6.387551 -9.469442 2.3217733 11.654842 -2.3694828 -14.36113 3.3870237 -2.313332 4.808598 9.267478 3.5450091 8.762411 -8.569205 -8.027869 0.36527973 -3.3354619 -2.9526181 10.099713 -1.6509482 18.61192 6.524076 -4.943276 -3.7974017 2.4986074 5.9193635 8.388225 -2.3967745 0.68350375 -0.93741494 8.55304 3.133145 -5.235576 2.3898518 0.11665614 -0.35131347 -11.746091 -3.324638 3.4663515 -2.8141217 -4.2251816 -3.3060424 -1.6298523 0.05289927 8.88676 0.8044304 1.6963444 2.981772 -3.89495 3.3797596 6.0540075 -0.54108644 0.72606903 -0.40140003 3.3167617 -7.015117 4.3378515 6.2264733 1.6765937 -1.4929451 -2.433606 -2.9676938 5.232691 4.426486 -0.102794975 4.9354367 -1.0709567 -2.3462377 2.1777225 3.6641963 -1.7129145 1.6008275 1.4819564 -6.650249 0.88515306 -7.1353145 -7.299154 1.4186045 -6.041109 -3.602439 0.6527268 -0.87079734 2.6330209 -1.8262177 3.311985 9.874603 4.3093023 -1.6902964 -5.388807 -1.1495672 1.5126967 0.5100228 -5.4006886 -4.607121 -1.8169197 -4.6412315 -1.9548674 -0.37982887 4.205129 0.85075516 0.7988513 -2.893315 -3.8797145 1.6592331 2.01895 7.626989 -1.1384132 2.4269092 -0.088989764 2.6105611 3.1304066 -8.965371 -3.573346 -4.0398664 -3.5344484 -7.0197544 -4.7802296 2.249499 -6.768374 -1.5755861 3.5395832 1.7619128 4.1646233 2.9944263 1.6118802 -2.4384742 -0.29358494 8.17292 12.242185 4.308714 3.2712839 3.3650713 4.6801248 1.7414334 -5.7885323 -6.8801537 -3.1534908 5.694645 8.281641 -6.610581 1.6384107 -2.588729 9.759642 4.1486416 1.0894452 -0.48878145 11.688024 -0.98476225 3.6591916 -9.23883 1.8232949 -2.9538722 4.8998504 4.8325872	Trans-piceid is a stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, a potassium channel modulator, an anti-arrhythmia drug, a hepatoprotective agent, an antioxidant and a nephroprotective agent. It is a stilbenoid, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-resveratrol.
131801258	5.177722 15.655611 5.968274 -15.942133 4.9671655 -23.411194 -3.5900211 12.941489 -5.3183813 7.9355483 12.195287 -22.481441 -4.018684 -1.5651839 -2.3375745 -8.017669 -3.2176652 6.2384596 -31.532541 4.9867716 -19.156103 -17.749401 -4.960762 -29.683407 -11.98037 19.585121 3.9401681 18.354446 -11.30511 -14.675668 3.4054146 -10.788857 -1.1342411 17.452799 22.999619 13.000854 -12.165586 32.363644 -6.5728745 16.6045 -12.816223 -18.344065 -4.0620947 -5.460887 -23.275085 0.72013414 -5.145141 10.461781 -3.2520955 23.101292 20.76824 7.443394 16.475763 11.286605 20.08353 -14.816009 3.9524324 3.280504 -2.1885786 -7.9851427 -0.9110667 -27.935488 7.620475 28.690506 9.316058 1.7581568 1.7386676 -1.089503 3.156868 -7.394458 -0.31487885 -0.2174387 -15.1736145 14.851336 -5.0298185 -0.2743628 -10.434504 15.463772 2.764098 4.9125695 -19.242678 -9.999824 -0.84071577 14.912468 6.4269543 -4.092674 15.731972 9.633684 29.668987 -11.518956 4.7636313 9.789806 10.058565 -1.9998759 1.7217162 -0.48968187 8.402737 1.234119 10.42638 15.759833 17.538488 12.398557 -17.496637 -3.867662 -11.541459 8.297579 1.299211 8.489724 8.406249 20.670181 -15.754874 10.964249 -14.433799 -2.99335 12.190427 -7.337226 -5.6508675 10.631811 19.170153 23.304348 28.809353 10.11562 -25.694975 -2.3733497 9.971386 -36.831497 22.480652 28.894848 -4.1799297 16.614048 24.614206 -9.224316 -14.597465 15.664272 26.013266 -5.034567 12.352143 2.2399576 35.58941 2.2786348 -16.850878 1.2995299 3.3158412 12.511265 34.52705 -33.873943 -12.526797 29.54568 -22.427523 3.81474 13.116905 2.1084876 -20.20701 7.9620376 -9.852506 10.4610815 22.7466 26.489851 37.545925 -3.774895 -26.743103 5.8447227 -17.348001 -16.17099 18.39428 1.3000121 27.576088 19.16922 -14.8585615 14.474509 11.931034 27.240456 1.0186307 -1.3828208 -7.0875373 -1.5396699 35.601807 18.902863 -26.812437 -30.462582 -3.0923405 3.4332316 -15.6470175 3.9551265 15.665333 6.9104056 0.34725836 -3.297337 14.417875 18.865559 8.728678 30.061708 -4.924402 -0.68258655 -1.441062 7.0827436 2.2575734 14.961591 8.483082 1.9661558 -14.044264 -2.6959786 11.0175295 12.91117 8.4723425 -14.649909 0.13001323 2.5397325 3.8751304 6.9940605 -3.9357865 -3.8424253 6.216044 -16.706688 -4.4169674 3.6350799 -17.416374 -0.59590745 22.39042 -11.695622 -8.918381 8.650816 -9.107176 13.5464945 -37.905632 -2.8126435 -15.185508 1.2817513 -12.559577 18.666449 -0.12999947 6.248041 -11.791153 -6.474719 1.9317181 -1.6044259 28.218868 0.71190137 -13.609548 0.40392447 -3.0634987 -7.7571955 6.730815 -7.016305 16.17419 8.87338 3.5448234 -9.485105 -8.62173 13.902717 13.934679 0.11018163 -4.2157207 11.027158 5.465216 -0.97845924 10.978575 -23.064419 -16.157085 -3.5901175 1.2475362 -13.0642185 0.25651416 -9.46742 13.9296875 -1.2761085 5.6534023 -11.141223 21.312248 -9.072997 -9.025309 -7.0247507 0.73610616 2.0837896 12.396585 29.925447 -9.914838 -15.1976795 18.109123 -4.665982 -6.853263 -6.236795 -7.185548 -3.981896 25.734547 3.4655223 -0.107689634 -3.5983543 17.478968 12.462612 18.744305 1.9994426 22.129654 -4.8589897 7.310787 -23.401026 7.601671 -1.6658077 14.5307455 12.982326	N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol)(1-) is an inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-) in which the sphingoid base portion contains 18 carbons. It is a conjugate base of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol).
131953084	9.525973 11.798748 -0.01329805 -2.8799212 -8.124553 -13.650343 -4.5977674 1.7527478 2.7680638 13.2664585 6.7360706 -8.847868 -3.320378 16.650255 2.7691987 -1.5815252 15.97347 -3.9894028 -17.613094 9.33229 -11.824547 -12.166692 -11.836354 -9.595183 -14.328053 3.4679437 5.1002846 21.089016 -0.81136894 -5.781715 0.22855493 1.6711481 0.2119177 12.588683 21.856236 -0.07088429 -0.5350552 6.0727854 -4.0509715 1.9880311 -9.04522 -0.61864567 10.337337 -1.1363882 -5.1086626 -3.103833 3.4243276 0.15783273 -2.9917018 11.613418 11.55944 -3.0745401 9.541957 1.4363825 9.248489 7.2167234 -1.3882247 7.122773 -0.9195305 -1.3701825 7.908422 -10.475783 -4.143133 13.835561 -3.007063 -0.44213307 4.524614 5.5556073 3.1586502 -9.369627 -0.14977643 5.4722157 -11.197381 0.7268349 3.1899087 -7.279463 -12.520104 17.39021 5.887246 4.5668664 -7.846105 -5.560235 -1.7160901 11.293457 5.203853 -7.145495 6.337848 -3.0709488 17.807938 -8.535717 3.2773237 -2.2641578 -2.4085348 4.0132647 -5.5192056 2.3136055 3.571251 2.7161973 -2.6983137 -1.0024612 7.8536887 -8.328442 -13.435846 1.2330694 7.178321 7.5296817 -8.562002 -1.4397725 -1.0913751 9.975423 -12.148454 4.887418 1.8292382 -4.8630753 9.017612 -10.467193 -5.277858 0.49525592 13.823086 13.270394 8.996361 2.735941 -6.741059 -5.1641154 7.3413873 -19.866224 17.10468 8.513715 -9.614394 12.848985 5.259839 -0.9211828 -15.949602 7.0000834 18.863485 3.1403713 7.5307093 3.7943835 15.527538 12.569064 -10.296759 -0.84414613 5.2258453 10.3120365 13.883765 -10.166702 -11.173117 14.271551 -11.114578 0.77379686 -0.0032450445 -3.1885886 -13.483128 6.7172956 4.693556 -2.0046747 9.933646 9.3994 14.515688 -6.4910645 -13.847996 5.6799273 -8.619811 -6.959453 -7.7599277 -2.3770585 21.220201 8.386541 -7.5371513 -2.5932596 0.9711139 11.304056 2.855732 0.78220594 -2.375476 -2.9090054 6.097518 12.875248 -2.976661 3.8356721 -1.9943892 4.4713926 -10.82844 -1.3416561 4.417762 -3.3615384 -2.6496403 -4.5347843 4.361823 3.2786808 10.822758 11.094089 6.869968 -2.827274 0.9708573 8.390673 7.7633233 -1.3666818 4.5137353 6.8076315 4.210924 -0.67392474 8.835522 12.3780985 3.8707588 2.547509 1.3024558 -4.3896027 4.1595297 6.2299933 3.021602 -0.67460465 -6.526691 -6.29158 1.393514 5.6864076 -0.08274997 -5.674962 3.7841706 -0.94059694 4.12734 -5.544375 -4.225504 4.7334995 -7.0262904 -11.43518 -8.775274 -0.8571582 1.1004493 6.9369164 1.7247409 1.8942087 8.335041 -0.23793663 1.8482668 2.2832134 9.610361 -1.0100337 -4.7852182 -12.513817 -7.2707424 -6.19876 -6.004164 -1.32164 -1.253088 4.7089043 1.52537 0.7794877 -4.674689 -4.3564773 6.6590924 6.93667 -2.669344 7.144177 3.5033698 10.318823 7.823441 -12.99082 -4.4710345 2.1773443 -8.778032 0.21425654 -4.7822485 -2.3072348 -7.743159 -2.9775212 7.8427954 -0.46591255 10.459141 0.74592 -3.6688197 -2.3154938 -0.27345827 10.139793 10.655113 4.750773 -1.9815497 -1.2289014 0.9577428 -5.6831822 -14.2623 -3.2937727 -4.7727313 -1.5382544 5.4189987 -9.758613 -14.007515 -6.4279704 15.191341 8.498469 5.339931 -1.5931515 19.42487 0.7388816 -1.0871767 -18.390625 2.463328 -2.5974362 4.9549947 6.614314	Calcitriol 25-O-(beta-D-glucuronate) is a steroid glucuronide anion that is the conjugate base of calcitriol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcitriol. It is a conjugate base of a calcitriol 25-O-(beta-D-glucuronide).
12555	-1.7154613 6.211764 -3.3911183 -3.5834174 3.2705796 -4.1527233 -8.658619 4.410753 -7.058227 4.2077203 5.7792926 -5.766644 0.117467634 7.704379 4.9254656 -3.3395455 3.0500948 1.6011989 -10.318341 3.9668982 -5.1131887 0.5391939 -1.3740332 -8.104321 -0.83558846 0.9195417 -1.3901584 7.5332375 -1.9504242 -6.818461 -0.41904873 0.55727774 0.24526691 4.309939 1.4515867 3.5915942 2.4793842 5.9356894 -0.9761885 -1.6744817 -3.659968 0.9566501 2.7841296 -3.8277707 -4.6214347 -1.7864295 7.4324136 -5.1878276 0.42551765 2.087825 6.257207 -1.2841622 4.57835 2.0217674 -2.3199375 -2.4004474 -1.6800724 -5.7571526 -5.9044375 -1.6996473 -2.727091 -0.13435587 0.64209056 6.267773 -1.0941939 2.099832 -3.0302167 -4.076789 -1.013341 3.0150967 -1.7236068 1.8961045 -3.4141486 3.1459458 -2.5334063 0.7511555 -1.5359585 6.1204147 5.840512 6.6310196 1.2069726 -1.7224534 1.7622447 0.8045772 -2.4857883 -0.07868484 4.736946 -0.7611941 8.880009 -2.2125213 -1.9021715 -4.8868337 0.17517339 -0.911382 0.63285154 1.0914079 -2.2391706 -0.8127753 -2.4865303 1.823389 -2.7865648 -2.5601065 -3.6026275 -1.9780179 0.8879711 3.4360015 2.5876532 -4.4949756 0.3665614 3.6531734 -3.598438 -3.5218337 -8.437716 -4.3915114 6.3404913 -4.4456244 2.8876994 4.5060596 -0.39869925 6.6827817 3.3116758 -0.41079614 -6.2924113 1.2649674 8.254426 -10.129055 6.652362 7.2197657 2.0265865 2.7497795 9.155718 -2.231962 -9.370103 4.8997974 7.080886 3.5635693 -1.9211317 -5.6942844 1.693746 3.0198727 -5.144479 1.0396543 0.41821644 3.81404 9.489651 -7.5212326 -0.47315 3.1460779 -8.112814 3.0812523 10.496929 -6.012864 -10.722776 3.1558468 -3.317551 -1.4893157 2.4175568 0.920029 4.717115 -8.241097 -2.7544181 -0.9544888 -8.296463 -2.6782644 5.0210953 -3.6537228 11.415714 6.368036 -2.1708572 0.06310256 1.5294071 -1.6155522 7.281278 0.59191686 4.7640953 -5.724126 5.2294397 0.07442128 -10.502428 -2.208918 8.875595 -0.15491627 -4.5644784 -1.0097046 5.596254 0.81607944 -5.982557 5.29593 -3.8882887 0.86039805 8.568651 -1.963321 -1.4874365 -2.4665601 -2.9151776 -3.103314 0.25651824 0.09241519 -0.39753267 1.4678913 2.9222426 -8.741125 1.1227677 0.7454173 1.0659021 0.3220541 0.5332158 -1.1348795 4.528207 2.729173 -2.3223777 7.033972 4.9515057 1.5618107 5.9750185 3.0531936 -3.19029 5.070186 -1.3646502 -1.9197066 2.1715248 -9.604842 -6.4549804 -3.585276 -9.753685 -0.21506453 6.421026 -3.0581656 0.5657733 -2.4672518 1.7577316 7.8496847 0.7516989 -2.0527358 -2.0267527 2.500447 -2.105602 0.32108137 1.215745 0.28182712 1.0285339 -4.8755326 -2.4253695 -0.95114625 -1.6088512 -1.0178728 4.1333723 0.62478495 -5.291922 4.4360914 3.1504579 4.4482174 6.8717594 -0.94864553 -5.42951 -0.6953875 4.1857405 -6.944929 0.037532784 -7.341856 0.8029607 -1.3021549 -6.3127127 2.4310846 -3.5872545 -0.21019542 -2.812105 0.25045455 1.6991712 6.15289 0.73745745 -2.9731755 3.0823166 7.6088033 12.734503 -4.5520277 0.09851751 2.8769693 -0.03197691 -2.919859 -7.5607505 -8.331692 -6.698259 5.5568814 3.7122402 -0.8989587 7.7699194 -2.5711827 4.627084 0.01948233 2.6149924 1.971061 7.3351426 -2.823825 3.7842004 -5.9236345 2.1834512 4.6770487 2.1323402 3.1372602	Benzydamine is a member of the class of indazoles carrying benzyl and 3-(dimethylamino)propyl groups at positions 1 and 3 respectively. A locally-acting nonsteroidal anti-inflammatory drug that also exhibits local anaesthetic and analgesic properties. It has a role as a central nervous system stimulant, a non-steroidal anti-inflammatory drug, a hallucinogen, a local anaesthetic and an analgesic. It is a member of indazoles, an aromatic ether and a tertiary amino compound. It is a conjugate base of a benzydamine(1+).
71728374	8.556528 15.424434 5.743491 -12.9855385 -0.39515597 -11.886608 -10.011993 8.538603 -13.079934 11.943341 20.981583 -12.384413 6.5987625 -1.757539 -0.046764605 -8.82065 5.1366467 13.41655 -21.253494 1.7013544 -6.8572397 -4.6060266 0.33632386 -20.600977 -9.908001 11.370584 1.5504296 20.801762 -12.084196 -12.483937 0.07646268 -10.916692 -6.140083 9.717359 22.311079 13.144544 -3.8705919 23.15384 -2.2519953 11.534173 -1.5600424 -17.156813 -3.921471 -7.426739 -19.056654 4.494391 -0.7967129 5.1054373 -5.3719006 8.660248 18.865955 8.824061 14.687768 11.629186 9.280157 -14.134986 -0.47270042 -1.6592469 -2.0825996 -8.246121 -0.40519816 -20.297373 -0.17537674 25.159132 9.345409 3.243709 2.9796221 -2.9608655 12.204416 -11.7869835 4.028359 -1.9180992 -11.461162 7.779691 -4.1467743 4.760766 -7.7596555 15.349963 7.209279 4.9014025 -10.416059 -1.694192 2.3248441 16.1552 3.4325197 -0.62232864 4.6184397 5.382118 23.900126 -15.497703 4.554572 8.751385 15.159139 -5.056392 -4.0943313 -1.6116879 5.5993776 -0.37997043 10.021569 10.438496 11.118105 6.700444 -11.095364 -2.6575983 -19.399866 8.975566 1.8256104 -1.0133575 9.516736 17.74022 -10.412448 4.538546 -20.042063 -5.824424 1.6797744 4.703468 -11.412264 9.371029 14.18295 16.946966 27.886354 2.579897 -4.5548024 0.100342974 14.784314 -36.070236 18.745975 26.877748 -2.7141676 19.995792 21.781643 -14.109537 -9.664741 8.542841 17.670734 -6.198099 9.429212 3.1861892 25.508926 6.421733 -8.969113 0.58899564 1.8040775 9.216547 20.877893 -31.894297 -6.902689 22.962536 -17.443056 0.4326235 2.9487994 -0.41898957 -18.952578 2.9847164 -6.5647388 6.477758 7.0158577 20.951992 30.795183 -5.2808685 -22.797655 9.284023 -8.499652 -13.133991 17.331701 0.08461231 9.427185 19.551083 -12.323483 13.7694435 7.623843 17.202543 -1.7987068 4.3447685 -3.5047734 0.6109084 27.015491 8.301325 -15.733503 -17.636497 1.0738926 5.130444 -9.496106 0.7655259 13.42451 6.607358 -4.840915 -0.47401708 10.221695 14.952283 3.0508313 26.738077 -0.2842104 -2.416494 1.1169622 5.7236204 9.772438 10.820197 8.191545 4.786078 -10.37381 0.38303396 7.5293746 5.323433 6.77521 -10.200326 1.972203 -3.3431244 4.876068 1.3459601 -10.0229 1.1539005 11.639061 -18.769346 2.5979698 -5.1939645 -3.7955656 -8.414026 19.221386 -6.474696 -8.646364 15.9465685 -12.965894 9.862838 -34.88186 6.352644 -13.001053 -1.4427711 -11.482019 10.988938 6.9184027 6.170756 -6.2039986 -11.612373 4.904049 0.9662638 24.76105 -5.0952277 -12.822481 -6.4919543 -2.4579933 -2.9926064 5.5158343 -6.601734 4.704669 8.076558 -0.25974452 -0.6716105 -6.397586 21.200571 15.056664 -0.3537055 -1.9390252 1.6323442 6.833618 -7.811157 16.035234 -12.37051 -14.622388 -9.410056 7.9007754 -10.145195 -3.3118706 -9.146675 10.626787 0.9269434 5.669472 -9.646751 16.210817 -7.2346687 -9.929129 -4.499673 3.654761 3.3424642 1.6159111 26.868721 -4.264663 -6.547269 15.710176 -7.5237904 -9.844393 4.188874 -9.649651 -0.65366733 16.783651 12.050687 4.445513 -10.292332 12.7365265 12.90205 14.762453 5.1322656 11.98754 -2.8429716 10.327889 -7.599821 6.2696905 2.256703 4.715476 8.210384	1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate.
11671902	-2.3538463 5.759599 -4.1368747 -10.35279 -7.220015 -12.684176 -4.677321 2.6260126 -14.694388 8.235014 8.870251 -16.504578 4.384184 1.2083849 1.3158653 -8.450186 -1.5795321 -2.9108887 -19.54745 7.72538 -14.708345 -6.083268 -4.804287 -14.559067 -6.659021 4.261326 -0.054357693 15.355498 -1.6353353 -19.009167 2.983879 -6.355952 -9.693222 15.008652 15.134583 5.2968893 -5.2976923 13.055268 -2.0944433 9.291326 -3.4424298 -4.3021836 -1.5706192 -8.352964 -12.769159 -3.0885403 3.8028464 -1.4791813 -1.8569936 10.247929 14.748237 -1.3767103 6.7948284 6.485722 5.6804175 -1.0345626 8.007824 -3.712679 -4.94114 -4.3742485 -10.074755 -9.859539 8.400031 21.019712 -9.266319 9.638262 7.616643 -0.43034703 0.14544919 0.36520597 -4.464945 11.652186 -17.927608 -0.11569922 -8.944233 -2.1678736 -6.617703 4.197236 7.4861774 17.449978 -5.856979 3.7827287 -3.7987719 14.195633 6.4085393 -7.732806 7.588838 4.281817 15.325377 0.009831845 -3.230794 -1.7829568 -5.9158874 2.9544902 -5.0354953 8.15652 -3.3448453 3.0744324 -2.2475336 1.3734107 2.4670227 -4.0118356 -3.2033482 -2.8519788 -4.65324 0.012414604 -4.840498 -3.1764386 -6.4635897 8.39429 -9.573168 -10.176951 -19.43474 -4.063139 2.8608577 -1.0227387 5.837678 15.799992 0.42921114 12.968266 8.319393 1.0398861 -4.7560215 2.897111 7.1564384 -19.52362 20.271223 18.405333 2.6591172 2.043723 25.12552 -7.2345366 -17.947596 9.947311 6.262906 -0.5363405 -3.2251732 -1.8944144 14.914166 -4.2487464 -12.033811 0.044645876 -2.1360602 4.3917212 11.245767 -17.416592 0.2762246 3.0191996 -9.887819 -0.030614974 1.2976644 -10.905125 -18.947187 9.19452 1.8645058 -10.516163 3.0985646 2.1089785 9.657698 -7.746458 -8.114222 2.8984768 -5.965075 -11.370302 -0.21902153 -5.357278 17.56733 15.3770075 -5.383286 3.030724 -3.5808735 12.28343 4.1443586 9.108099 0.5507669 -14.266954 14.863166 11.643098 -23.700151 -20.740639 11.653316 1.7043399 -8.178143 4.445883 10.144756 2.736849 -14.125729 13.44089 1.5673517 10.170934 15.143247 11.654201 0.35880235 -8.89572 1.7972099 -8.169342 7.926254 8.209428 4.085365 3.1436725 -0.76612306 -5.306376 4.238864 5.308658 0.026871994 -4.183644 7.4748974 4.2952013 5.953255 4.753412 0.9266471 3.2538795 6.0647697 -0.740358 7.557099 7.8504095 -7.0884843 6.8155665 4.3693447 0.13309951 -3.1883347 -5.6099167 -9.306412 0.12851772 -19.897167 3.054988 0.26291272 1.1632367 -9.65995 9.670754 6.954824 13.087267 -9.524149 -6.1836944 10.356078 6.785085 2.5380933 -3.1551676 -2.853346 -1.0644065 -1.4688439 6.2490883 4.2352605 -2.7193518 -4.9561977 -3.314464 -1.4672818 -0.058916483 -13.568856 0.67413163 9.707443 1.724587 3.0212624 8.487573 -3.8677328 -0.4288129 8.939877 -4.1697536 3.0713797 -0.9151754 3.627034 -2.304855 -4.6752663 -0.28960836 1.5657389 7.555266 4.996355 1.0815932 9.799065 2.45277 -3.9565725 -10.205171 2.2624164 11.244577 17.538733 -9.109376 -0.4268125 7.6983004 -0.2454299 -10.626973 -17.200144 -4.37951 -5.648024 10.234497 8.78543 3.0932097 5.839966 -1.9614384 6.773222 1.185157 14.32728 3.977095 10.056313 -13.7183075 -4.551355 -17.586061 1.0165371 5.655201 6.9488072 4.0794206	Dragonamide A is a lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl and N-methyl-L-valine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has a role as a metabolite and an antimalarial. It is a lipopeptide and a terminal acetylenic compound.
51041098	1.9576014 2.2049985 -0.5924855 0.09735124 -1.9271712 -4.5935388 -5.280622 -1.1930151 3.4611855 5.655445 2.324645 -0.71741825 -3.4907293 6.9184027 3.4496567 0.6447716 6.9669423 -1.2548144 -8.098861 3.4608157 -3.476884 -9.354226 -6.7830305 1.4215145 -5.2045984 2.4929075 -0.8939755 6.977083 0.5361741 -4.5393267 1.7665261 -0.86663157 -0.6297279 3.622199 8.52836 -2.401405 -0.60764366 4.768602 -3.8154883 -2.1917005 -4.2852273 4.3654747 7.7217083 -1.7810365 -0.3947893 -5.199078 0.23384653 -0.7182912 -0.93829733 4.973669 4.599495 -4.4719825 5.666625 -2.2274797 3.6359963 4.732256 -2.4016795 4.7229257 -1.7288094 0.77569866 6.0288053 -4.094639 -2.0516496 8.390843 -1.9698833 -2.863906 2.0262432 3.9827054 1.9147193 -3.6138687 -4.588881 1.6237503 -5.2531767 0.8903793 4.202947 -2.2676911 -1.6225321 5.766964 0.78535354 3.1215363 -4.2443933 -0.02979399 1.220614 4.261179 1.5267082 -4.753929 3.9042954 -3.8827727 6.7004137 -2.355907 1.7942609 0.15786518 -1.2507907 0.8642285 -2.0245333 2.2270715 -0.62947834 1.6953635 -1.6108017 -3.5405645 1.8467731 -5.062104 -4.425277 0.49532786 6.380146 4.0566554 -1.8217623 -5.936082 -3.1107745 4.154975 -3.7686558 2.0288215 1.8800696 -0.63600427 7.708468 -4.5580554 -0.27099523 -0.13539273 5.282827 3.8822489 1.5854652 2.1238444 -2.5740116 -0.4667358 6.737686 -10.413178 8.548385 1.73863 -4.160494 6.651929 1.0149956 2.8692546 -7.0278955 5.302089 9.627304 2.1108303 2.0301952 1.8242375 4.5046654 5.9866276 -1.3958445 -1.2807274 0.3868089 2.5636864 1.3651884 -3.0589194 -3.5383773 4.392676 -5.526084 -0.6132555 -1.2581933 -0.53304744 -4.3841166 2.3742824 1.4728292 -0.8928179 4.734373 3.3251684 5.4736795 -3.7493021 -5.18153 0.63926744 -3.0198522 -2.4429152 -3.2436678 -0.31120524 8.416678 3.4557076 -6.9718485 -1.9162416 1.9233398 4.8412642 0.55886996 1.3740861 -2.726516 -1.6315669 -0.33646443 4.7025504 -0.99656165 1.211874 -3.8280902 3.046529 -5.968926 -1.1850591 2.979329 -1.3210912 -3.8518524 0.7987173 1.7309551 0.7668315 5.109589 2.035654 0.64646995 -0.6976371 3.3910146 -0.14700028 4.6926303 -0.6900927 1.6884758 2.5940657 2.4438655 -0.42313197 2.6033485 7.5551105 2.9569752 1.9080024 2.4775336 -0.9883954 1.3220919 3.1100574 0.24548729 -1.7656074 -2.9898276 -5.885556 -0.43309686 2.2322838 0.85807246 -1.019997 -0.6452062 -1.3848143 2.8025322 -4.7396274 -0.68664443 0.22126278 -1.0806684 -5.1832957 -3.8417375 0.5869315 2.1566556 3.539584 0.31007424 0.11101867 4.171187 -1.3325135 0.40740752 1.6838841 3.0712535 0.51052576 -4.2373633 -6.4270473 -2.4288757 -1.0990925 -4.604079 1.278795 -1.4785703 -1.4739963 0.6882937 0.94581985 -3.1630127 -6.4516845 2.9778886 1.4523736 -1.7205799 2.7217402 1.9461563 5.371575 3.334898 -3.7067082 -0.804835 1.2617067 -6.516088 1.8646502 -3.4660223 -0.5477982 -3.158452 -3.733187 0.2680114 -1.8640102 3.8420677 -0.047828235 0.52025723 -2.0720189 -1.7517351 2.8336847 6.331731 -0.6731018 -0.3083637 0.12121878 -2.3610404 -0.6352381 -5.477102 -2.1594508 -0.33109927 3.3535056 0.4995185 -4.4183073 -8.100573 -1.2645609 5.590036 2.7504284 1.6608307 -1.6356344 9.603754 0.48318255 -2.020892 -8.721682 1.8162922 -2.9208834 -0.18376699 4.0787716	Flavalin A is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has a role as a neuroprotective agent, an anti-inflammatory agent and a coral metabolite. It is a sesquiterpenoid, an organic heterotetracyclic compound and a cyclic ether.
3692773	-0.63767755 -0.056980386 0.7286125 -1.4752138 -0.37485662 -1.1809382 -0.26712817 1.01419 -0.3350053 1.4317336 1.6219829 -0.8343731 0.11196543 -1.2234621 -0.18751216 -1.212789 -0.31601232 -0.41235745 -1.4622033 -0.2588699 -1.1477093 -1.4757969 -1.4528737 -1.4794793 -0.0021036398 0.544786 0.67328167 1.5375314 -0.56103355 -1.1572053 -0.16508318 -1.8180594 -0.33656767 0.6800761 0.9296014 1.0799016 -0.48215285 1.6780186 0.9750216 0.98934853 -0.1641643 -1.1834671 -0.43223503 -0.62504005 -1.27155 0.6686224 0.6939744 0.62121505 -0.2511671 1.8687677 1.9330977 -0.4080084 1.4042599 1.2367698 1.0995044 -0.49252146 0.6540121 -0.5783412 -0.33227775 -0.39741462 0.31497183 -0.62472016 0.79116106 0.79403734 -1.4471245 0.89151525 0.5981871 -0.5020957 0.63111377 0.5120273 0.5900938 1.0113683 -1.5078279 -0.15336533 -0.8042245 -0.1557999 -1.4753656 0.16161476 0.39700955 1.1875315 -1.5512022 -0.79217154 -0.45544127 1.0421838 1.2374454 -1.0560104 0.9378222 0.7748461 0.7356084 0.8389719 -0.32978082 0.98064417 0.29493183 0.9380825 -1.3488979 0.027452223 0.5322444 0.022144243 -0.12527905 -0.90496665 0.5882552 0.0767313 -0.98541373 -0.8947123 -0.7490419 -0.27624708 -0.2766679 -0.8478543 0.52912635 0.82195234 -0.76703197 -0.9022042 -1.4342656 0.654985 1.074262 -0.16825426 0.38837308 0.36469886 0.6032231 0.8238553 1.0862049 0.14896485 -0.52816856 -0.5820207 -0.027896503 -2.073255 1.9625827 1.3075262 0.29825068 0.88661945 1.6008515 0.38807264 -1.6807321 1.2884616 0.71078396 0.4226125 0.18501362 0.51044166 3.657044 0.9901581 -0.91231585 -0.631249 -0.17437977 1.8149316 1.7246853 -2.5130787 0.3620696 1.513998 -1.2950075 0.5064612 0.06696522 0.5870731 -2.3255434 -0.12056589 0.6923897 0.12045325 1.7937506 1.1322674 1.8288425 -0.46577913 -2.3359618 0.43624747 -0.42174324 -1.7779613 0.2849266 -1.2719508 1.0748792 1.4939368 -2.3380363 1.4947104 0.4760701 1.726451 0.37433207 0.26102734 0.1341625 -0.8508623 2.3296301 2.023833 -0.90783167 -2.2187107 1.10676 0.14770186 -1.0722307 0.4310649 0.44325033 -0.033774354 -1.5265102 0.68566954 0.7288506 1.0000833 1.4185703 2.6236908 0.13339166 -0.22313447 -1.2078086 0.24527185 0.6399261 0.9820793 0.9959976 0.9539751 -2.0483117 -0.4002262 0.55424803 1.4752666 -0.8114515 -0.47096765 0.8515316 0.53588724 0.3279184 1.2262678 -0.40233868 -0.25376388 0.023498956 -1.199359 0.1155242 0.10935669 -0.9892626 -0.35844356 1.1226842 0.30568212 0.1511859 2.257056 -1.0728511 1.0260375 -1.6002942 0.35558578 -0.6274731 0.7131661 -1.5397936 1.0352784 -0.049264267 0.6688213 -1.4051135 -0.72815037 0.93010294 0.3485419 1.1737436 -0.43947506 -0.44069332 0.46553856 0.952033 1.4096732 0.013276547 -0.59437716 0.12548618 -1.0264827 -0.6887308 0.8440922 -1.7627512 0.67618006 1.2731924 0.2527557 0.0027939267 0.34234 0.17283009 -0.4206346 0.5337519 -1.7563692 0.78468716 -0.34054142 0.648706 -1.0603411 0.25843412 -0.7338812 0.5031601 0.82684386 0.48943081 0.6157954 1.6844668 -0.16279401 -0.95929223 0.28499225 0.9555168 1.1877009 1.1726862 -0.70742095 -0.3255552 -0.4705315 -0.38053674 -0.19980714 -1.4151978 0.42337984 -1.0145788 -0.49345243 1.4854587 -0.7546314 0.028184013 0.2535333 1.4916725 0.2168541 2.462191 -0.051016185 0.86001456 -1.0049478 -0.051829264 -2.4308403 0.13844943 -0.270654 1.1534656 0.7162583	Ammonioacetone is an ammonium ion that is the conjugate acid of aminoacetone, arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an aminoacetone.
4478249	3.9406672 2.0453532 0.98806584 -1.2488184 1.890998 -1.9055071 -5.7584915 2.0915136 -2.4856234 2.5763276 5.8259335 -2.233551 -2.1408963 2.985926 1.082308 -2.5104516 1.3145542 0.9373548 -0.5501899 3.0199387 -4.699192 0.37699068 -5.654045 -4.236215 -0.44430608 -0.7074672 0.2522927 4.402459 -4.185242 -0.41244507 0.0033132434 -1.3186743 -1.2080534 3.5345142 2.4181492 -0.38308278 0.5429032 5.085361 -2.3795633 -3.4574816 -2.6633532 -3.374564 5.0142064 2.5994108 -1.6299722 -0.69394684 3.3993342 -3.307148 -1.6618297 1.4486651 2.5633986 -0.37534487 3.6648808 1.3918674 -2.61344 1.6731493 -0.99068415 1.9989948 -2.3180296 -0.8781576 2.426027 -1.2525561 -1.7767845 3.2327394 0.18722047 0.4330864 -0.20172447 -1.7892517 2.035821 -0.31459695 0.14971861 -2.2987638 0.4797739 -0.8836163 -0.11891782 -2.2284021 -1.4342473 7.450924 4.116515 2.9819796 -0.36036548 -1.9154059 -1.7176745 3.491408 -0.19141139 -3.748074 -1.8666328 -0.02238714 7.4008274 -0.09545061 0.8297594 -0.54848063 -2.9299052 0.24544576 -3.1122303 1.842977 0.31485957 -2.0277758 -1.3214306 2.9773738 -1.6102545 -0.8949733 -4.4475417 -0.30160043 0.1363981 2.959631 -1.6790938 -2.4454117 1.3695693 2.7036524 -5.8261337 0.5028355 0.74877137 -0.23332493 4.4229856 -1.4736186 -2.4190607 -0.049298357 0.74616164 6.2791243 3.18201 1.1243776 -3.0905492 -1.1685696 3.0466435 -4.9476438 5.5155325 0.0073890015 2.199698 2.6806486 0.90852225 -1.4286742 -2.1526167 2.75668 1.5221664 -0.08772293 5.1148887 -0.31448486 1.5845017 1.8683658 -2.3674617 1.334752 3.0554562 1.157287 2.3960855 -0.016249292 -2.6465898 5.0805783 -1.1273664 -0.09848993 0.06984961 -1.645216 2.366013 -2.3689177 0.09088976 -0.5559221 0.1740791 0.24301115 3.6400886 0.9477607 -0.85169363 0.037278954 -4.6719933 -0.41046995 0.3981882 -1.9867301 2.1469388 1.0278138 -1.3641709 0.65818745 1.074874 1.2878451 1.3188213 -1.486749 -1.3805985 0.816895 1.7528806 3.7224247 -3.0839865 -1.5607619 -0.29998025 5.1328177 -2.5342596 -0.23060448 2.3900905 2.620324 0.50632596 0.73825 0.7768443 2.0839055 4.9870114 3.679283 1.3801383 1.4734025 -2.5994878 -1.4989364 2.7284448 0.5424686 0.60868394 0.69794744 -0.14803208 -2.8240108 3.3982866 4.3437963 1.6525918 2.7297838 0.040766373 1.0017595 -0.8589859 4.915287 -2.9372392 -1.0402956 -0.70481294 -1.1152142 2.8699062 -1.8084891 0.39866686 -5.7036686 -3.805398 0.0026247092 2.0465305 -1.4381163 -2.9727595 -1.5627947 -0.7116891 -3.867431 0.22127607 0.2605077 1.3400853 1.2524412 -2.1294525 0.90511036 1.9728427 1.9115068 2.6066623 1.3245225 0.84572875 2.4676776 -2.7113533 -0.67860967 2.233452 -3.5991204 -2.9809308 0.35684738 -2.5765786 -0.07976054 4.386115 0.29815295 -4.657457 -0.086012036 2.541758 2.5829864 5.2286615 -0.45806986 -2.1294763 -0.5344615 1.5293227 -4.0089765 -0.42836887 -3.6536958 0.0010106564 -0.6227888 -0.62128645 0.8418574 -1.6077632 -3.0437882 -1.6168193 0.35877752 3.456169 4.0154867 -0.23467533 -2.2744987 0.19115531 4.1511116 6.879566 -1.9722457 -0.7840247 -0.99663574 -2.513574 -2.4762554 -5.0612373 -2.1987612 -4.076925 2.0763602 5.5647388 -3.9135008 1.3762214 -1.6269752 3.9286478 1.328782 5.2781534 -0.46766517 5.6598134 -0.9166087 0.90142745 -4.500344 -1.6517618 -1.1777984 1.0548861 2.0617883	2-(N-morpholiniumyl)ethanesulfonate is a Good's buffer substance, pKa = 6.15 at 20 ℃. It is a zwitterion and a MES. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholino)ethanesulfonic acid.
151927	0.28079262 1.6626353 -0.1464493 0.05392634 3.5310113 -2.5576649 1.3715179 1.5126708 -0.90055346 1.8969017 3.490195 -3.2142992 0.35631245 5.0581126 0.36034614 -1.433104 -1.246637 -0.30633968 -6.99579 2.604663 -1.5948856 -4.476149 -3.1113815 -0.44591352 -3.50671 2.8313808 -1.2449001 3.485554 -0.7312505 -2.9483867 -1.0783606 -1.0151705 0.6492611 0.99412334 2.6904979 2.9858298 -0.25626853 5.1463375 0.562147 1.292407 -2.151519 -0.7165649 -2.7501411 -0.38067767 -4.879534 2.538333 3.3664894 -1.9855984 0.32833776 -1.643085 2.7377086 -1.778469 2.6825445 -0.7219261 3.9994593 -1.8955158 0.47787815 -0.015935898 -1.9783909 -2.9271913 0.71762246 -2.7013638 3.4683805 3.3669202 -0.38573462 2.0850928 -0.34727246 -0.07059408 1.2892911 -2.2827187 -0.24824047 1.718403 -3.561533 2.3022213 1.8681121 1.2042217 -3.7485666 0.92971474 0.5342886 2.3277214 -0.47759843 -0.19421521 -0.9145098 0.8822292 -1.0686954 -0.8685578 3.54949 1.0935664 3.2059917 0.43459037 -2.518696 0.22766986 2.841042 -0.98860204 -2.1328995 1.7624967 3.590365 0.21531591 1.999137 1.277986 2.2001162 1.6662376 -0.8254398 -0.20345873 -3.7418475 -0.3034765 -0.05007035 -1.6093316 3.358757 4.45956 -4.1965294 -1.1065923 -3.175469 -0.6251493 3.300918 3.2743263 -0.02889496 0.635865 0.587354 1.4665264 3.7498798 -0.12326464 -4.7325068 0.8852797 -0.14002356 -7.5485816 4.864956 5.128335 -0.49221763 3.6033168 2.195916 -1.0253984 -2.6612318 0.8488619 2.896237 1.4710543 3.1820822 -0.31313032 5.7165875 1.0664397 -1.6865797 2.174775 1.0699122 1.4808834 5.363903 -3.9626749 0.1074152 4.5912447 -3.423327 0.9378638 3.1629803 -0.42899534 -7.2067995 0.51405764 -2.0435019 3.1355677 1.8075051 3.4069612 5.072505 -0.79851604 -0.8147609 3.9288492 -3.844646 -1.9546558 2.8248286 -2.022177 2.4804482 3.4856122 -0.27557075 1.4429153 3.7108266 4.8529634 2.177263 1.5404843 0.25866118 -0.069878176 8.20258 0.90668887 -1.5214151 -1.7855272 0.26704478 0.2924589 -2.6385787 -4.577362 3.616901 0.63740665 -2.8194299 0.82981956 -0.38927472 -0.007848486 5.1956987 5.429535 0.7445873 -2.588256 -0.12851106 1.1717334 0.28420433 1.5740515 -0.5162636 0.0058808513 -2.3487737 -1.70671 1.7892177 -0.23596212 3.0484672 1.187675 0.0871183 -0.26360232 2.8493943 2.3713484 -0.6017277 1.0596673 -0.6590471 -0.37907967 -1.2184291 0.9068676 -0.8658965 3.4323554 4.109584 -1.1176486 -1.618001 0.779128 -0.904896 0.5192606 -2.5594614 -3.1113834 -2.1350443 -0.23337227 0.80789113 -0.40132847 2.592433 2.3714993 -1.4349638 -0.96096593 1.0331769 -0.089608096 2.0125701 -1.2115953 -2.4407682 -0.48709598 -0.89322555 0.6275855 0.5053781 -0.8503368 2.2651205 -0.47750136 -1.4815166 0.3863595 0.4722541 0.30546463 -0.1721262 3.255282 1.2616554 1.3377002 0.16981813 0.22076316 0.50871205 -1.8913869 -1.0339646 -1.0692785 1.3489935 -1.8053414 -0.9807825 -1.9275016 3.9999185 0.34878236 2.7266717 -2.5796056 1.7623289 -0.58394086 -1.5287623 1.526004 2.976277 -0.60391796 3.0393817 2.228284 -0.1485491 -1.9109392 0.24708414 -2.0289586 1.026229 -2.4124568 -2.5368664 0.4274115 1.3999269 -0.95192015 2.6691246 -0.3127595 0.102093406 -0.35858512 2.8928938 -0.04374066 1.4794592 -2.2019234 1.7784977 -3.0481718 -3.1155758 4.367221 2.8490515 1.8347512	2-trimethylaminoethylphosphonic acid is a quaternary ammonium ion where three methyl groups and one 2-phosphoethyl group are attached to the nitrogen. It has a role as a mouse metabolite. It derives from a phosphonic acid.
86289258	5.812251 8.061282 3.1909723 -6.813754 -0.058353357 -7.486869 -4.097384 6.3920493 -5.7130575 7.3608685 11.061592 -7.623034 2.7656589 -1.7487434 -0.7201487 -5.39579 2.9111524 6.318834 -11.799276 1.812418 -5.2634296 -5.3819675 -1.9945927 -11.304869 -6.1331377 6.328282 1.2765454 11.839979 -7.8105626 -7.356326 -1.8681741 -5.7082973 -1.7659042 5.5917487 10.666081 7.976574 -1.7779925 13.528734 -2.5750902 7.7408385 -2.75127 -6.7522664 -1.1098108 -4.035844 -10.178694 3.0101564 0.7575006 1.2217724 -3.5033076 3.747329 10.540226 3.4098318 7.954907 6.7717047 5.992486 -7.1429973 -0.22778918 -1.9662019 -2.2568262 -4.1214533 -0.010200871 -10.4852915 0.14734915 12.642893 4.689451 2.12337 1.2751606 -1.0699251 6.727567 -4.7943716 2.3161955 0.29030314 -6.95605 4.4152718 -1.8321149 1.7464168 -5.9208593 7.6369004 3.437756 2.701592 -5.626657 -3.2294195 0.17329621 6.629736 1.1341779 -0.8474809 3.4399407 4.3005304 13.426641 -7.156874 1.1358813 5.2315335 7.842793 -1.1042418 -2.621485 0.58987486 5.16863 -1.131608 5.6774964 5.147566 6.290674 3.5295348 -6.7273226 -2.9123344 -11.304984 3.2968276 0.19351362 -2.5833073 5.7736835 10.623898 -6.35203 1.7069048 -10.503182 -2.0089886 2.4411073 2.1271505 -4.179821 3.6018467 6.3988624 9.086513 14.753964 0.92433095 -5.983531 -0.19199921 6.566132 -18.556929 10.801203 13.728577 -0.19853938 10.847259 12.217775 -6.4348273 -6.0673604 6.209384 10.151121 -1.9600893 6.764667 2.2112825 14.98504 3.8699734 -4.2796645 0.9914592 -0.8706437 5.45878 11.583268 -18.234764 -3.8261309 13.1066065 -8.721015 1.4328498 2.627657 0.7312999 -9.839725 -0.2956438 -2.9524493 4.381025 5.7377143 11.821262 16.282894 -2.3553014 -13.160479 5.491332 -6.2701435 -7.410636 7.97739 -1.667977 6.6255164 9.93067 -8.559477 7.093998 5.0297513 10.044398 0.88603026 1.9160378 -2.1716154 -0.8793363 15.330536 5.793669 -6.6925545 -9.597125 1.1742942 3.0916858 -6.142165 -0.37670895 7.1665435 3.494896 -2.2438962 0.24895959 4.05465 7.6970744 2.7517333 14.491501 0.47124952 -1.572417 -1.0571207 2.1788008 5.5895853 5.65202 1.8613552 1.3879683 -8.725315 -1.4060867 4.785027 4.4053087 3.8465018 -4.2377434 0.7548684 0.8180686 3.5119166 3.442912 -4.8993692 -0.09742102 5.7265 -9.77918 1.6257743 -3.026575 -3.543312 -4.0118847 10.906847 -2.2322972 -4.828061 8.378725 -7.546495 5.3857827 -17.683788 2.4763281 -5.229019 -0.3931192 -6.514553 4.571579 3.0153413 3.671646 -3.9906557 -5.865561 1.6582899 0.7256126 12.9802065 -3.7140734 -6.2580533 -3.2508686 -0.39869756 -0.8820272 2.3157516 -2.924311 3.578074 2.8194277 0.4920549 0.775263 -2.191081 9.200915 7.97481 -0.39175752 -1.1879562 -0.33081996 1.9639952 -3.7123318 6.9480343 -6.6616797 -6.5523534 -5.1874146 3.9933245 -6.1356544 -1.1910584 -4.9741507 6.214052 0.121526614 1.8564446 -5.612062 7.0088778 -4.822501 -4.6903787 -1.0774639 4.271286 1.0666051 3.2972207 13.225647 -2.9334512 -5.7938833 6.771467 -2.3883471 -4.594337 0.48722345 -6.138188 -1.3393428 8.142642 4.03327 3.589879 -4.9691634 6.8368025 5.9739757 9.385313 2.737386 6.367648 -1.6009104 5.3380995 -4.275259 2.7424839 2.6081843 3.909066 6.2254844	1-linoleoylglycerone 3-phosphate(2-) is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-linoleoylglycerone 3-phosphate.
30231	-4.820952 7.5565896 2.9169207 -4.660011 1.1673936 -22.662949 -2.8846197 1.2692233 8.106865 3.837839 5.7964735 -12.027882 -6.069681 16.780693 10.866609 -1.6663531 9.3976 -5.1691647 -29.958065 13.449721 -7.903785 -17.252422 -6.4338756 -11.269615 -5.993958 2.3209665 1.2500256 13.2875 -1.668048 -6.2929173 1.8407589 -3.0089998 5.8314686 10.806135 13.870248 3.589944 -3.0586193 10.916836 1.9129871 -0.840633 -11.472381 3.4194744 -2.1785452 -6.4996448 -0.89250803 -3.3513238 6.0046372 1.0655172 1.8662316 23.325209 10.723957 -2.1567414 10.298558 3.4135747 10.279389 2.5683877 -9.390283 3.3531086 -5.2565703 -2.188302 -1.1789579 -8.798018 -2.392299 6.9237547 -4.082433 -2.8144796 3.667303 4.1613317 -1.2275486 -1.7232705 3.6671236 3.2692676 -8.777926 5.827547 -2.5343924 -9.6096945 -19.493538 17.429 6.143998 9.416397 -6.1312466 -9.799685 -4.2145486 1.8477592 5.601403 -3.189207 5.2433443 -0.9443579 14.740538 -6.116475 -3.0195055 -4.595769 -0.08906816 2.1264074 1.8835684 -2.1418006 8.140795 3.4616125 -3.7950063 -2.9696622 8.440852 -7.4510493 -16.967754 -2.6661134 10.804011 5.8023567 -0.97773284 -4.6874523 3.1722336 2.9484148 -9.035287 2.4179487 -0.9269259 -1.9134119 17.405563 -10.99571 -0.11540072 2.9865832 9.19455 11.400202 11.764001 2.6322448 -13.505251 -4.579054 11.115638 -22.992092 17.3355 11.260213 -14.001823 7.298322 2.8508496 2.7965162 -16.98495 11.503144 25.552217 9.517855 1.8950163 -5.4685884 16.59567 16.615559 -11.461401 -1.2146447 0.455134 5.7911987 25.58271 -13.426044 -8.114402 11.996532 -15.66312 4.9743915 15.19686 0.27830434 -20.14836 4.932745 -4.5783863 8.462528 20.422794 8.60653 15.514844 -10.940728 -18.173622 2.2392387 -6.638237 -3.9098551 12.611446 -5.017233 31.289513 10.698445 -10.418818 -3.7021587 6.7379847 11.086348 11.27633 -2.8522713 -0.3584035 -0.7107773 12.982107 10.340963 -7.7812195 0.20424004 -2.9833455 -0.6638533 -16.403938 -3.2685997 5.5545673 -5.752492 -3.6217334 -2.6675785 1.006389 2.321617 9.602731 4.4264154 3.0162508 4.812905 -5.583986 4.730257 4.409524 -1.0017525 1.3155535 -0.38130003 1.5640743 -7.752176 7.3033023 12.927584 2.06114 -2.0436442 -4.40401 0.108201474 4.351734 8.982287 -0.4280068 3.1357896 -5.715618 -4.867784 -0.33906388 5.9086695 -3.882543 4.424281 4.3798747 -8.335732 1.3355546 -7.391026 -5.8160973 6.876367 -10.744618 -8.561385 -1.4619517 0.57890135 4.2636657 -1.9557734 4.549684 10.28971 2.8519435 -2.3289754 -5.42081 1.3541876 7.8910336 0.11320198 -10.122031 -6.4082675 -2.4152055 -5.5335307 -4.3387585 -1.6194324 8.838724 0.00066393614 3.6357527 -5.874149 -3.4754457 -0.16212025 4.161316 8.734023 -2.4627402 5.5902433 1.491399 5.8569016 2.1299145 -17.22573 -3.811152 -1.6790597 -6.7682123 -9.9921465 -2.6779168 2.4601805 -4.389035 -2.123815 4.8880973 4.4017215 8.174908 2.844536 2.8978956 -3.1706884 1.4321066 10.067068 19.43026 8.133865 2.1855354 -0.6943738 7.237671 3.7180316 -7.622684 -8.923555 -4.062418 4.952297 13.697947 -10.521045 -0.36774802 -4.474358 16.093002 3.07241 4.0770216 -2.841729 19.198154 -3.1827817 4.974038 -14.738213 1.2114446 -6.264216 8.395773 7.4365396	Neohesperidin dihydrochalcone is a member of the dihydrochalcones that is 3,2',4',6'-tetrahydroxy-4-methoxydihydrochalcone attached to a neohesperidosyl residue at position 4' via glycosidic linkage. It is found in sweet orange. It has a role as an environmental contaminant, a xenobiotic, a plant metabolite and a sweetening agent. It is a neohesperidoside, a disaccharide derivative and a member of dihydrochalcones.
6436639	-0.78170764 4.04764 -1.0233016 -3.0232236 -0.26712096 -5.1630716 -7.423327 3.4225712 -2.618966 3.483679 7.655492 -4.2942886 3.116912 5.350413 3.167337 -1.4330469 3.6870823 1.0316559 -11.191063 3.3701954 -6.3532677 -1.4545504 -1.0835549 -6.5827913 -3.7833922 -1.2663772 0.30272806 8.835077 -2.3400242 -4.9407454 0.41887772 -0.15649289 3.7085292 6.06765 3.0624712 4.4732924 5.9190764 1.3905346 1.0013449 -0.52897525 -2.87754 0.119115114 1.1212091 -5.0143676 -3.180033 -1.3320239 7.0345573 -4.561409 -1.5141718 1.8141395 6.41166 1.122959 5.0054975 1.9563043 1.1734604 2.931324 -1.7724907 -3.3946605 -3.1413934 -2.2314022 1.2255989 -2.272556 2.5707562 5.2248387 -1.4554527 0.38943404 1.3906661 -0.46649075 0.054387517 2.329597 -1.3597257 4.0661263 -3.5148141 1.7495656 -1.925664 1.7289193 -4.4020696 2.8389149 6.4681664 5.3964953 1.7405545 -0.24041009 3.0316174 2.0749738 -1.071954 -2.4192762 3.2178943 0.09944405 7.367769 -3.0938764 -2.3988168 -7.148924 2.4069161 1.7023363 0.1873518 2.93742 0.44902813 2.2668624 -3.9153376 1.12983 0.46504596 -0.37204343 -1.584254 -1.9079747 1.2886698 -0.05598928 -1.7193966 -0.43097952 1.5117854 6.0002775 -3.7066805 -5.8742957 -5.7691584 -6.090467 2.6313484 -1.5188363 2.254548 3.4264846 1.9620075 4.9194784 1.9123971 -3.7985764 -3.1805804 -0.9012481 4.4433246 -5.2755523 6.422014 5.335184 1.3321632 4.8208313 3.2026863 -0.9970412 -7.847462 2.6927457 5.467529 2.1986232 -2.2667704 -2.846863 5.298549 3.903277 -1.3746423 -0.6437837 2.9121296 2.9410117 8.068955 -11.275037 -3.4982374 4.9104924 -7.3958573 1.0814729 5.359108 -4.2566195 -9.593624 3.092111 -0.31847882 -0.22383317 1.7692759 1.8802807 2.7111735 -5.504095 0.9635772 -0.016769957 -5.261389 -3.0999472 1.1568173 -2.566883 10.959639 5.112298 -3.2817845 -2.0462837 -0.011409592 0.77096194 5.44213 -2.1767888 3.8778079 -4.3696227 5.013814 -0.6173809 -3.8407724 0.40735263 5.9187975 -2.0234194 -3.1464942 -1.2382455 5.1717606 -0.5339254 -6.379129 1.7513257 -2.2482243 -1.1513071 9.183387 -0.39621907 -0.52548486 -3.6257823 1.0239215 0.2488975 1.2610164 -4.4538155 0.3576766 -0.80927837 4.024442 -5.3934884 2.9774885 0.99653953 -1.0691887 2.7921793 0.053588435 -3.0075846 7.5012507 1.7702763 1.375651 6.215001 3.5673592 4.2824993 4.0600004 4.102319 -1.8472489 3.8905566 0.59293836 0.49874437 4.529867 -9.252952 -5.499804 -1.9270363 -6.158493 -0.025063157 2.9315047 -3.048218 2.8762636 -2.2288995 1.8889401 8.491877 1.2557758 -1.3752711 -0.43084607 0.606358 -0.99471694 0.786909 -0.056447864 -1.0489566 1.3005642 -2.0925336 -0.82973135 -0.13581103 -0.29882666 1.0270681 2.4939232 0.09309104 -5.9388566 0.6535815 2.8869567 6.780093 6.292223 -0.6030115 -4.725933 0.047353894 2.1388469 -3.8202186 0.25461656 -3.333796 -1.9771149 0.911882 -4.3185034 1.092204 -5.0377884 -1.7179585 0.11932731 1.3390177 2.6626494 1.7610722 1.7716851 -2.1002002 1.3022468 5.4042115 9.311973 -5.9866138 0.5611074 5.074277 -1.6955065 0.31214255 -5.620154 -3.5555754 -5.066655 5.29769 2.6965697 -1.4440924 0.5168338 -2.5043764 2.7041087 0.39367956 4.59769 2.9862573 5.784863 -4.79707 1.2756493 -5.0066447 0.67232543 5.519602 1.4190365 0.85076684	Uniconazole P is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is the enantiomer of (R)-uniconazole; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising (R)-uniconazole and uniconazole-P. It has a role as a plant growth retardant, an antifungal agrochemical and an EC 1.14.13.78 (ent-kaurene oxidase) inhibitor. It is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol, a conazole fungicide and a triazole fungicide. It is an enantiomer of a (R)-uniconazole.
122391229	2.422145 3.446974 -0.70902836 -1.0411813 -1.185672 0.93756205 -2.8187017 1.6470221 -2.190379 4.77626 1.235211 -1.6457144 0.7034703 3.4976258 -0.8548934 -0.11763324 5.224833 -0.36805972 -2.4424033 1.0759218 -2.0970979 -1.1146905 -3.600738 -2.5840094 -2.5702386 0.7136438 0.43454745 5.364031 -0.8931591 -0.6401484 0.1850675 -1.0215563 -1.4403019 1.916081 3.8464093 -1.203648 -1.6013713 3.6165476 -2.0420554 0.05210165 -0.16694087 -2.5758111 2.638812 -0.014792666 -1.1885701 -2.442481 -0.47182807 -0.8801508 -0.833148 1.6280959 2.1220012 -0.51459897 2.537726 2.4156806 0.11793799 1.6217707 -0.04546934 2.1974032 0.4195525 -0.2400693 0.8010196 -1.6009728 -1.7754089 5.6133847 2.1423817 -0.50078547 0.7967898 -0.26068726 2.916833 -1.4407173 0.95807433 0.43208128 -0.9427113 -0.143854 1.2401109 -0.60299504 -2.00494 4.1032677 2.7999876 1.9795127 -2.2708066 0.09353718 0.30202606 3.6089373 0.94030136 -0.56713897 0.20878059 -1.2200519 4.6012006 -2.7592254 -0.2730447 3.359468 0.47692782 0.4568323 -1.7201484 -0.6743964 -0.44367224 -0.96266484 0.61143297 1.3308737 2.1946657 -1.1468129 -3.197937 0.2542287 -1.081596 2.556446 -0.5612935 -1.2759566 1.319805 2.5485845 -1.1294414 -0.121050864 -2.1816783 -0.049696565 -0.89064 -1.5185924 -1.4900814 -1.5233173 2.9800615 2.752548 1.454144 1.395489 -1.0062371 -1.1236721 1.9310989 -3.9743583 1.2352066 0.19894964 -1.1917485 1.5975016 1.6620468 -3.5555437 -3.2022948 0.6710715 3.1834605 -1.1456985 1.4434181 1.640775 3.5976822 1.7797475 -2.2416012 -0.97589034 0.7626932 2.625199 1.9131839 -2.4679656 -1.5314462 3.2865906 -4.650214 1.0170989 -1.8783402 -0.0031311512 -3.6878924 2.3028965 1.7380786 -0.9396671 0.5611458 4.3367763 3.6221492 -1.3499234 -2.6543622 2.1221328 -1.2851816 -2.6237025 -0.6778437 0.69544023 1.1894643 2.2306175 -0.16788991 0.9022764 -1.4132113 1.1032009 -0.86980665 -1.5770556 -0.22456402 -1.3157595 2.7311168 1.3187351 -0.76861215 0.28982627 1.3608625 1.5286105 0.10703084 -0.3718444 4.604395 -0.5000926 -3.4413023 -0.8877677 2.6013997 1.9719262 2.6807342 3.7164319 -0.62889445 -0.9932571 -1.5284376 2.0998118 2.6366298 1.4246349 3.1041558 1.9233344 -1.0578662 -1.8049669 2.83558 1.8956625 -0.6831852 -2.814762 -0.14351134 -1.8326392 0.3008119 0.54784304 -0.297857 1.9108585 0.30204868 -4.11801 1.3990914 -1.0601524 -0.48412973 -3.7480125 2.0235689 -0.5732577 0.783844 2.560184 -0.8233128 2.419824 -5.900097 0.14374273 -2.1564271 -0.7736269 -2.0627975 1.6139374 0.028089456 -1.1276641 2.5055838 -2.3879838 0.99138826 1.2297599 3.292801 -0.44604403 -0.8441259 -3.0435085 -0.043015152 -1.4337677 0.8507056 -1.7064885 -0.4617149 0.4039191 0.43803295 -0.58073306 -0.32244733 1.2308995 1.3429506 1.8909417 -0.8070731 1.0695844 2.226336 0.28412765 3.8415642 -4.052286 -1.7427496 -1.6326184 -0.4486413 -0.5709698 -2.0742488 -3.182612 -2.706636 0.11597 1.9342865 -1.4317287 2.4885566 0.06600386 -3.5143037 -0.44362485 -0.670219 1.5579079 -0.4161897 -0.55276245 0.47015077 2.486651 1.4680408 -3.3578675 -6.2584133 -1.7209725 -3.1225464 -0.01146742 0.97451097 -2.3505177 -2.8010626 -1.815485 3.6179752 1.9146775 0.9241115 -0.04511662 4.361801 2.195199 0.17568572 -1.9223214 2.1863148 -1.3343447 -0.37058997 3.6192718	1-methylidene-2-(pent-4-en-1-yl)cyclopropane is a member of the class of cyclopropanes that is 1-methylidenecyclopropane carrying an additional pent-4-en-1-yl substituent at position 2. It is a member of cyclopropanes and an olefinic compound.
6917852	-2.5559945 12.750178 -4.332279 -8.804791 3.2077622 -13.559461 -18.86913 9.198787 -8.902834 4.2158327 10.484732 -11.139038 2.6328423 14.422205 4.21646 -6.6708965 3.9373016 3.2771368 -17.979273 9.582898 -13.163015 -1.7474883 -2.065679 -14.815009 1.7944393 -1.0850134 -1.9161445 13.498981 -4.782793 -11.413405 -6.0807843 -4.346607 8.777327 6.692535 -2.6968727 10.579415 10.349564 5.3412623 -0.73156315 3.2973125 -7.519679 1.8788025 8.741536 -6.433455 -9.389471 -4.618418 17.745123 -11.308761 -3.8058333 1.6087378 15.025096 2.690764 10.544723 7.644837 -4.2494645 -1.3972683 -6.1428213 -14.536955 -12.790404 0.4051904 0.42145756 -1.2127218 -1.3631704 3.0280473 -2.486898 5.2737303 -3.5904226 0.1553851 -2.3786829 7.907813 1.7842524 6.7851043 -3.028571 -0.90239584 -5.9379234 -0.19711718 -5.4775805 9.349152 13.524992 15.323276 6.647479 -9.837527 5.2765946 -0.65825695 -6.5704336 -2.6233997 4.6820874 1.3509723 14.365817 -4.701628 -5.362232 -13.491549 0.7759049 2.0274012 0.31549317 5.3971663 -3.1461778 0.073942006 -15.434667 1.199027 -5.383347 -7.306761 -12.523979 -6.957512 5.253591 1.3913479 2.502539 -8.554767 2.5594049 6.327162 -3.6322725 -10.022895 -10.176089 -7.6164203 12.692649 -7.4970427 11.857959 3.5213327 1.4650021 10.87968 5.2028985 -7.80214 -11.776085 -3.1099472 14.113963 -10.570182 9.357704 11.338475 4.469751 2.479991 14.210856 -0.26035434 -17.656794 6.9357986 14.559971 7.443885 -3.6684108 -10.677864 5.833188 9.35277 -1.8133171 1.2474405 0.0702222 8.356037 21.174488 -16.635744 -4.0455832 6.469122 -12.913811 3.5530174 20.969957 -11.491194 -23.546188 1.8408644 -4.638956 -0.94735616 8.021866 1.072159 1.3347062 -14.079953 -3.5833168 -3.2303946 -13.109105 -6.2094893 9.426044 -12.124396 23.60398 7.3060994 -6.1281633 -3.122326 -2.3464842 -6.5237756 18.20172 -2.329268 10.01383 -9.439564 8.989433 -2.4538844 -8.902961 -1.0116854 21.071089 -0.047716316 -7.566551 -3.482438 10.290939 1.2267 -16.668314 9.323881 -5.6155844 1.5033157 20.757084 -3.7064788 -3.248633 -5.967878 -13.899719 -3.653463 3.8375096 -2.3007503 -1.9867861 -3.2535884 2.2977934 -21.780289 3.0297816 4.605812 1.2685093 4.897202 3.121425 -4.9669843 16.390493 7.1124163 -3.4551976 16.299358 6.8294325 7.782461 11.551374 2.7815576 -9.213821 4.7026386 -2.7085123 -6.703707 7.0876894 -21.62401 -15.280975 -4.8124404 -17.305769 1.8519971 15.228323 -10.277424 3.1683009 -8.066689 4.325015 18.563055 4.9492645 -3.9747043 -4.1952453 -0.27261758 -1.9034923 1.357678 2.8598993 2.8772018 2.976912 -14.182667 -11.35027 1.9525117 -1.977542 -7.517715 10.761952 3.053124 -12.864871 4.137507 6.197796 13.81137 10.35468 -5.086276 -11.97703 -0.75981104 10.057561 -7.7577586 1.3125403 -16.518162 -0.7684359 -4.165509 -11.474165 9.381877 -15.267264 -4.0459485 -7.279813 1.0020635 0.86369246 9.612888 5.3108077 -2.5959935 6.225663 20.390024 23.836678 -12.380113 8.195945 9.642731 -7.1665745 -2.4372866 -14.553183 -15.457053 -11.109857 12.931629 5.597152 -4.2297516 10.964994 -3.7164752 7.730298 -3.554118 8.066402 5.27693 12.382601 -10.303259 5.0969286 -7.0405817 2.9219275 7.3846207 3.2532835 8.074196	Lonazolac calcium is an organic calcium salt having [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate as the counterion. It has a role as an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a lonazolac(1-).
135398695	-1.3392066 4.840323 -3.902505 1.5164491 -2.3617005 -4.1981807 -1.593286 1.9602242 1.1501665 0.40835294 0.88185 -4.3157477 0.26863658 3.3307323 -1.5431076 -0.57989407 1.2740021 1.1257828 -8.073328 2.902705 -4.4202147 -3.4693737 -2.5244884 -3.251148 -4.1922064 0.4400908 -0.09421554 2.0902412 -0.46965882 -2.8948822 -0.29317975 -1.1604675 4.0425615 6.781937 4.7816772 3.259852 -0.66781294 0.36374134 1.1196948 -0.9470732 2.4493022 1.7020522 -3.1966536 -2.4130354 -3.1922839 -0.22170547 1.1925645 2.1165233 0.51678133 1.8686693 2.8623815 -2.013158 0.6750865 3.8616254 1.2078267 -0.99727654 1.4107318 -2.8517723 -3.26235 -1.1241411 -0.8852713 1.865212 2.1215854 2.911686 -5.0325136 0.7230265 1.58687 6.16264 -0.57526857 -0.013733242 1.4829272 3.5216107 -6.597409 -4.121895 -0.4587307 -1.8337915 -4.6262965 3.8644087 5.6307087 4.9104266 -1.5324429 -5.3711944 0.94082755 5.811679 0.6383554 -0.937286 2.3865907 1.1201149 3.272358 -3.0800302 -1.8785377 -1.0830592 -0.24070874 2.8814561 -3.6737587 4.0471215 1.5684243 -3.0591013 -1.8595697 -0.923405 0.6407038 -3.0405614 -5.7261596 -1.7773418 5.4767084 -1.7909293 2.0396638 -0.01459806 -1.9327674 4.1921186 -2.3147542 -2.6797972 -3.648852 -1.5389805 6.263291 -2.618239 2.7275481 0.6055748 3.6518915 4.989711 2.1246011 -1.1062405 -7.9847617 -3.60467 5.0052752 -2.9399235 9.5980425 1.7813566 0.083318695 6.066092 4.6959043 -0.8231128 -8.401048 4.1759186 10.213491 0.5206891 3.0790792 -0.14212912 7.226604 7.335061 0.35150585 -4.642929 0.4975826 7.196561 5.7248054 -0.62063146 -2.8340473 5.654653 -4.3772807 0.100879066 1.7197013 1.5224622 -11.330628 -0.88103324 -0.3946807 -2.66542 9.287629 1.0024477 1.7622788 -6.440918 -2.8884394 0.36112574 -7.433113 -1.9058172 1.570091 -6.192312 7.2712913 4.7781825 -3.026235 -2.1627376 -2.8390415 -0.82931066 4.3147182 -3.2358184 2.596936 -1.9676265 3.3096128 4.276209 1.6040672 2.2564993 0.29270396 -1.772593 -1.6960711 -1.0680547 5.6916285 -4.1947675 -2.6864161 2.7526574 3.2487695 -2.3697786 8.01196 3.845642 0.8996575 -2.7275593 -4.0094213 1.5667243 2.8543599 -1.1084772 -1.0463438 -1.4954914 0.60052836 -5.0324636 3.9575903 5.0591626 0.6593152 2.5320144 2.1859417 -2.627668 2.919339 2.480323 2.3513064 5.198292 3.0537221 2.754477 7.441625 3.0413835 1.3020712 1.3841069 -2.9394007 0.2643815 2.0744731 -8.058528 -3.656195 -1.3676063 -6.8624134 -2.7964654 1.1605555 -4.5583644 -0.73859596 -1.9173384 -1.9081111 3.2417443 -1.7194548 -1.1692729 0.7994853 1.5260172 2.5964684 0.08830105 3.1739852 -0.62168 3.5023186 -5.552535 -3.1829739 -0.23963723 -1.1529706 -3.648993 3.1003313 0.72249067 -0.023222983 0.9659585 6.064071 1.1320848 0.58296317 3.992384 -2.0211234 2.9621844 3.0704749 -5.849608 1.0427117 -2.2740526 -2.5501971 -3.8418276 -5.7621837 2.314999 -4.802515 0.62559503 0.8502642 1.1468011 3.406143 0.47041765 0.22460376 2.0094035 0.33379027 2.8342302 3.5664787 -2.6980312 2.6778097 0.4598453 -0.40250492 -2.5640707 -4.269795 -2.468914 -0.9037492 1.8265768 3.0906339 -4.649297 -2.0730126 1.4939696 2.968691 -2.5315228 1.6507536 -3.5447192 5.84005 -2.6249099 -0.94677216 -3.9813519 1.4302438 -1.4448171 0.4001577 1.0300905	Dyspropterin is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one substituted by a 2-oxopropanoyl group at position 6. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a tetrahydropterin and a member of biopterins.
53297328	-6.204215 16.300556 -9.687503 -2.9640014 -3.583943 -22.310022 -10.341004 4.1425714 -4.516497 7.628811 4.3217573 -22.58151 -5.186085 8.488539 -4.7711253 0.46114635 5.228928 5.32291 -34.286842 10.712215 -18.72811 -20.358984 -8.971173 -22.791964 -9.327917 11.865156 3.847097 20.576626 -10.066908 -14.546327 1.6275481 -13.199797 4.947909 21.460415 21.097586 9.623684 -11.690146 11.4027405 -10.769703 7.477874 -8.646653 -1.9849397 -1.0072807 -2.1747613 -19.557348 -7.657798 2.812033 10.79822 -0.6558244 20.403248 16.164335 -0.3373324 13.221133 7.718538 5.1339025 -5.513409 0.38552344 3.1676724 -5.2669005 -6.966256 0.18360594 -11.017987 4.4216943 22.168322 -4.3250027 -1.9186186 11.835385 12.230514 -1.3489482 -2.7731438 -1.1996896 12.22432 -15.919397 -0.095233016 1.1968904 -9.767913 -16.370674 23.949574 14.156971 16.675726 -10.912744 -16.055204 1.3239771 20.82676 5.765853 -9.066653 15.551294 1.0677335 32.68786 -15.368558 -0.1910642 -4.4810266 1.2421652 6.839951 -9.94847 13.293919 3.3427072 1.0851473 -4.7545133 1.4168254 7.557374 -5.094918 -25.933958 -6.343301 19.21583 3.061117 -3.6492374 0.12925729 -3.8006039 23.504152 -15.295069 -7.399311 -14.450923 -4.510224 24.483007 -13.138714 2.9587533 8.655686 17.76501 19.954235 10.673554 0.94870913 -26.95105 -5.332102 18.808638 -28.337091 31.50574 22.154182 -5.431722 18.451735 21.67885 -6.1046143 -23.39218 17.189625 34.211388 -2.4389756 11.662905 2.3799033 26.163624 14.03786 -9.194879 -6.4584646 0.5460439 18.250355 33.123302 -14.510666 -11.467104 24.997774 -18.953197 -1.0555869 11.851645 -0.57009447 -36.245445 5.3304524 -3.560358 -2.1265576 31.847942 15.337425 22.692707 -17.675165 -23.084972 3.5435262 -27.201271 -10.458687 9.6016865 -9.990539 36.877632 20.061317 -15.744646 -7.3477354 -2.9149094 18.045721 15.138012 -4.572143 -4.704233 -8.116534 22.85944 25.237104 -17.27852 -5.1887646 -1.6324949 -0.56195736 -18.487947 -4.367048 16.340769 -6.6091604 -2.4052165 5.1663527 14.851847 8.650905 19.442661 19.640532 3.9460723 -4.123158 -7.353439 11.284829 9.809652 9.056675 3.8152452 3.5481734 -1.6934997 -13.598408 11.701463 16.599424 8.826052 -0.61554676 4.9523764 -9.342358 5.026586 6.225914 12.661294 3.1968315 6.42387 -2.7561774 8.278296 10.161715 -6.2384176 -1.9299507 -0.19093657 -9.102556 6.292189 -16.446138 -9.66972 3.4475834 -35.37721 -10.065791 -5.516354 -4.9161797 -12.311743 6.5540285 1.4316363 9.043212 -0.034576796 -2.1255248 1.8542385 -1.3281672 16.831295 2.0436137 -3.5461001 -7.7316732 -2.738989 -14.746529 -4.3484545 -1.3466381 7.174884 -4.5073733 3.3349113 -3.4306138 -8.24843 3.5000958 25.77474 9.593543 -7.9510026 12.408791 -5.5872035 7.807985 16.311333 -21.448057 -8.483862 -4.977755 -5.931783 -15.032153 -15.242134 -0.7312585 -7.179056 -1.0415328 4.1943307 -1.3438731 19.043516 3.3169174 -0.47520906 -10.597009 -7.0735283 10.520274 19.850697 7.153608 -0.5781515 -6.167901 1.3417131 -12.064399 -22.481989 -9.56698 -6.6070185 8.303575 20.97763 -10.968488 -7.9399257 3.4024262 23.208061 4.682224 8.106906 -11.528719 31.964731 -9.398264 1.1837428 -27.924929 10.450939 -5.814733 4.6365323 13.007958	Aculeacin A is a lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and an Aspergillus metabolite. It is a heterodetic cyclic peptide and a lipopeptide.
6375	1.0906107 2.0871727 -0.029968917 -0.66973627 -0.47692284 -1.2176628 -1.2275823 0.6439466 -0.149483 1.1072793 2.5476727 -0.9789012 -0.19952807 0.46732363 0.66379446 -0.82811165 -0.8813829 -0.5432059 -1.47052 0.89152867 -1.6411315 -1.7939173 -0.58723116 -0.3570099 -1.8331833 -0.41727495 -0.68702704 0.19341215 -0.088581145 -1.5522768 -0.89809036 -0.8150224 0.027352527 0.5831864 0.94568926 0.90897316 -0.5687959 1.4556092 0.6225275 0.3910244 -0.9101099 -1.0680645 -0.26243794 0.14768726 -0.0068336874 1.1425862 1.7999265 -0.9315938 -1.3507278 -0.31380993 2.2424347 -0.85502803 0.97939354 1.0662067 1.0097225 0.039109856 0.6246328 -0.34731734 -1.4793429 0.3550467 1.2539604 -0.227456 0.16194716 -0.3416644 -0.14596877 0.98723173 1.6963425 0.82366204 -0.10814427 -0.10901366 -0.03478165 -1.153052 -0.029944152 0.32582882 -0.4541921 -1.2709677 -0.146909 0.28462216 2.3430448 -0.76466334 -0.51975906 -1.606568 -1.0141749 0.45124274 1.1544143 -1.3827486 -0.33931416 0.29540056 0.5100371 0.94955546 -0.09802784 0.045260474 -0.03878529 -0.0817087 -0.955482 0.5899647 1.6152464 -0.9925599 -0.17773847 0.123291105 -0.06465048 0.0648064 0.021414585 -0.3463351 -1.0386045 0.0133086145 0.30059075 -1.0279181 1.2417139 -0.22744125 -2.2822733 -0.06706339 -0.33541918 0.34968176 -0.06792572 0.40442953 -2.1946604 -0.36473894 0.19738057 0.7500756 1.1754684 -0.49565974 -0.96193546 -1.7315651 1.0539443 -0.91004527 1.3958652 1.4333775 -0.4243422 0.31308308 -0.85216993 -2.0716224 -1.2742043 0.92617416 -0.63031363 0.7946884 1.3560385 -2.0939174 1.5017215 0.20211685 1.1477592 -0.007368464 -0.4725943 0.88511574 2.0225637 -0.05712974 0.0239138 2.5575247 -0.09864895 -0.3617608 0.29415745 -0.8831694 -0.74035954 -0.97351915 0.31903565 0.06470284 0.36815733 0.1390883 -0.18062668 0.3826105 -0.7621128 0.48633006 -1.2953452 0.5728369 0.5386228 -1.1569731 1.4358764 1.7751541 -1.7859718 -0.7586351 1.6402991 1.2446653 0.6105188 -0.9011392 1.6416287 -0.17858729 3.0167994 1.4001788 -0.6261521 0.39181826 0.022755058 0.13925874 -1.5200403 -0.7184129 -0.5533966 0.950192 -2.128396 1.5820813 0.31271586 0.09422757 1.2873162 1.7614942 -0.40839142 -0.67714566 -1.9260818 -0.47490278 0.7032026 -3.6239624e-05 -0.030208327 0.38631788 -1.3557475 -0.8922824 1.2047858 1.1805205 -0.06792664 -0.57500905 0.46918 -0.6947321 0.38105488 1.3624592 -1.0878032 1.1161077 0.03572908 1.0937791 0.93225616 -0.9122321 0.09214269 0.24249868 -0.9024502 0.37979653 0.60933715 -0.82717633 -0.6756367 -0.82337654 -0.2130124 -0.8780349 2.882584 -2.0353525 0.6897575 -1.3297331 0.36631167 1.6057179 0.65016943 0.687351 1.0114155 0.43894738 -1.6019372 1.0943874 0.78289795 0.24485324 1.1008806 -1.4720113 -1.1341571 0.5703732 0.063786805 -0.2899374 2.0572014 0.5637541 -1.6768959 0.6598058 -0.39972585 1.5613413 2.322463 -0.5595016 -1.3853406 -0.8668013 1.0230491 -1.2178484 0.31955472 -2.2424107 1.1346833 -0.045709573 0.08836728 0.57470196 -0.3018093 -0.5550501 -0.1512075 0.52552456 1.5164806 1.0451193 0.43967685 0.48077032 1.8029382 1.7973682 2.1425855 -1.2609941 1.7797272 0.15326485 0.70972383 -0.46754 -1.4536661 -0.30274904 -0.80797094 0.7379937 1.5490245 -0.5677457 -0.08451031 -0.2843248 0.12153816 0.5928842 2.4224248 0.8071933 0.63666654 -1.6656393 2.1122115 -0.12003933 -0.18975964 0.17227754 0.41319746 -0.22625968	Nitromethane is a primary nitroalkane that is methane in which one of the hydrogens is replace by a nitro group. A polar solvent (b.p. 101 ℃), it is an important starting material in organic synthesis. It is also used as a fuel for rockets and radio-controlled models. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a polar aprotic solvent and an explosive. It is a primary nitroalkane and a volatile organic compound.
91851033	-6.871293 28.286095 16.484278 -0.31612223 3.7664428 -72.97302 7.4638042 -1.6366231 45.27257 14.006799 -3.6739287 -19.15231 -35.74386 27.766014 19.369667 -10.527414 19.015099 -29.53132 -88.41454 41.533928 -20.190315 -51.95185 -39.61961 -18.112183 -35.35173 9.579852 7.3955917 21.116522 6.2051764 -20.041891 7.3940625 -4.8763065 11.763341 31.37653 63.40901 -1.8000567 -17.733452 36.587543 7.994375 -0.7950239 -42.45022 12.706158 -7.8033686 4.949387 -10.276095 1.5436045 -3.4414024 24.662186 -3.4171839 75.66429 24.948631 -10.992467 35.19603 3.0583658 54.70274 1.6272869 -14.600274 33.15206 -13.834946 -6.976247 14.252965 -27.353456 1.096443 20.43423 -20.193743 -2.6739712 13.409006 15.229254 -4.1081004 -29.491072 2.498365 17.12568 -31.711754 17.938568 2.6655626 -22.87796 -58.937954 42.92636 -6.145713 8.17885 -29.787378 -26.041632 -17.674 8.964991 18.0887 -5.657432 34.20811 10.249514 26.845604 -14.198847 -3.1256168 -3.1505167 -1.6093291 8.7828 -4.438126 -20.110909 30.77367 11.793749 0.6406111 -13.022511 33.456017 -1.97306 -49.215527 -1.1685464 34.077507 16.899412 -0.4730205 6.7173295 7.1852593 14.920461 -24.591679 23.562675 17.550264 -8.916036 53.361034 -33.964363 -17.405378 16.367928 38.4981 28.06766 35.846893 11.847968 -44.22716 -13.137819 20.90613 -72.0517 55.640182 27.74724 -45.27988 28.302752 -1.3831459 12.9836 -40.208782 56.06656 78.29196 18.19907 21.45126 -11.774555 51.1248 48.647438 -31.026594 1.2248604 15.170073 13.741987 80.4101 -24.292614 -29.16555 57.194942 -45.389534 9.658967 35.384956 15.016977 -33.455082 12.311934 -2.1827068 24.88704 65.621216 36.225594 69.52919 -15.274362 -64.288795 4.4376693 -29.61084 -1.5930959 21.691711 -8.881547 103.214005 25.672112 -35.61522 -0.61900806 28.78379 39.33848 29.405245 -11.32465 -10.995097 4.823715 44.194836 41.681263 -9.821983 -4.2117944 -40.09475 9.092843 -35.81843 -0.5239283 4.989921 -14.237011 14.286646 -31.774656 11.057956 -5.502098 23.05927 19.402937 7.5875754 25.273735 2.956237 28.434364 4.838043 3.368401 6.9119525 8.016937 4.583723 -4.622426 20.13677 47.549026 20.918417 -4.299535 -11.694682 1.7613276 -2.5002017 30.53518 8.17262 -9.297603 -30.016832 -15.384946 -20.210623 29.784061 -7.4572244 1.8248731 18.203907 -24.928265 -9.477905 -7.1110306 0.2467448 33.96061 -13.537416 -36.670986 -35.933228 8.774585 19.400246 14.97952 2.0653007 9.079729 12.641379 7.2084103 -9.8204775 4.1768622 42.91907 -2.2294152 -49.53435 -22.154757 -13.889023 -8.320712 -2.823656 -6.522773 31.937225 9.881054 4.626067 -27.000107 -8.062514 -7.3720737 11.008963 11.8907795 -23.993126 20.095396 26.46037 32.71772 -1.3340907 -54.76866 -25.825243 13.845997 -27.86186 -22.482586 10.911708 -2.9954116 7.933975 -16.72918 26.859854 17.552061 33.204292 -5.751687 3.3178089 4.1073937 2.9211526 1.4863011 56.37275 53.615547 -3.8633153 -25.48385 26.332174 22.726816 5.647824 -13.611329 5.594943 -0.68788874 35.81032 -32.015263 -22.017843 -16.947807 43.741337 12.968437 13.879265 -19.585375 63.06301 -3.7833188 17.834875 -50.307034 -8.243455 -14.6421385 29.342115 13.866705	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.
487	-0.78893244 1.3829592 -1.1267405 -1.5825726 -2.3634107 -3.244961 1.0523993 1.1109855 -0.8037328 0.10955352 1.0102174 -2.9493656 0.20500681 -0.24270768 -0.62690246 -0.37798592 -0.092400074 -0.5630683 -3.238319 1.8128372 -2.2960618 -2.53761 -0.669957 -2.59514 -1.4340179 -0.11551058 0.5580799 1.3346646 -1.1498919 -2.2058084 -0.4106151 -1.1790571 0.5529963 2.9405682 1.335906 2.554732 -0.58949065 1.6631218 0.19845031 3.3773162 -1.6437051 1.1570091 -0.2645219 -0.66914415 -2.5878646 0.32062733 0.6092114 0.7497313 -0.9380356 1.9235225 2.1331534 0.99833614 -0.3434174 1.6894147 1.8709619 0.91774225 0.38381115 0.86174476 0.23195267 -1.0487529 -0.14044458 -2.2512977 1.1848979 2.9435859 -2.765613 1.701214 2.3380752 1.1905229 0.6038183 0.45141742 1.3774718 2.5419428 -2.237186 -0.8503107 -1.0554101 -1.6199027 -2.076746 0.4648918 0.039417475 2.1398923 -1.9096403 -1.2745489 -0.67602766 2.2817247 1.2222325 -2.6899064 -1.9977169 1.4413407 2.115819 0.32676694 -0.66672516 -0.6602684 -0.26812598 2.2869356 -0.7255871 1.7340438 0.37417924 -0.589869 -2.153637 -0.4912283 0.9117115 -0.79246885 -1.7823778 -1.5229429 -0.6181072 -0.8998426 -2.6034133 0.35278687 -1.1505815 0.7756252 -0.28038427 -1.988325 -1.6207986 -0.22979707 -0.4543229 -0.68172866 0.75187624 1.9758494 0.69322914 1.9175766 -0.15104234 0.598747 -1.1605098 -0.8897698 -0.00028758496 -0.9949112 3.4056563 2.9972875 -1.2501171 -0.33939886 2.1716452 0.97518194 -2.9643636 1.1632875 2.5087073 0.5438663 -0.48064548 0.6400683 5.1439767 0.004514754 -0.97414434 0.037701473 -0.64101446 1.6046107 3.4912617 -3.8856864 -1.8654686 1.2849966 -0.37200743 0.65621734 -0.3559264 -1.4280419 -2.8119836 0.97662103 1.3190582 0.19616675 2.9630241 1.1624258 1.7972704 -0.64224356 -2.6268094 0.4960191 0.01586792 -1.778871 -1.1074771 -2.382189 4.068536 1.699275 -1.841367 -0.20867199 -0.48075056 1.761674 1.1830328 0.97768044 -0.67489326 -0.8297278 3.743756 3.0769248 -2.390123 -2.801441 1.798809 -1.5808098 -3.227681 1.3254787 1.7098765 1.2714505 -1.8032068 0.35332033 1.1142832 1.1997675 2.7809262 2.2367609 2.2200847 -1.9262753 -0.30459583 -0.27749676 2.008702 0.9877211 0.30943313 -0.8314055 -2.6032748 0.5551117 0.34123194 2.211305 -1.3711916 -0.46173197 2.0105567 0.061843984 1.8341135 1.4898863 0.90263474 -0.30662543 -0.3142214 -0.20845343 2.4533195 0.15362547 -2.3265169 -0.98710936 2.6052427 0.0078092963 -0.8001555 1.5264826 -2.3850596 1.806457 -3.2485578 0.25829232 -1.7427323 2.4523776 -2.0247812 1.4649729 0.9512683 1.9334897 -2.236148 -0.689147 0.6476399 0.15284333 0.77870053 -0.37441862 -1.3248782 -0.8316822 -0.72234666 0.9764843 -0.44525895 0.68570626 0.17058234 -2.264166 -0.37393606 -0.39849678 -1.9798625 -0.7910438 2.866663 1.018875 -1.4097205 1.255021 -0.9942987 -0.19616307 1.6189677 -0.6910297 0.47670996 0.70262396 -0.06312047 -1.9461354 -0.5245845 -0.31106743 -0.8493428 0.4982492 2.1623735 -0.42215502 1.1652763 -1.9355756 -0.14978641 -0.14512876 0.91903913 2.4123156 2.0776033 0.15092608 -0.703819 -0.83461845 -1.2249887 -1.1193192 -2.6563866 0.24956211 0.86185986 0.56291926 2.005943 -0.8507294 0.18042222 0.034897014 1.3422515 0.41787472 3.8012094 -1.9665405 2.1600397 -2.367568 -1.5962112 -2.462625 -0.8515934 -0.92001444 2.3294666 1.277621	Methylmalonic acid is a dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group. It has a role as a human metabolite. It derives from a malonic acid. It is a conjugate acid of a methylmalonate(1-).
11065764	2.4689233 2.5387325 -1.7582016 -1.6616931 -4.0752 -2.612304 -3.8117714 0.3244794 3.674654 3.2759812 3.66643 -4.0576673 -1.2942611 7.2710834 1.737911 -0.7144017 8.565615 0.13611963 -6.7369833 4.62455 -0.41011378 -10.455529 -7.805582 -0.118059546 -4.5052023 -0.035632808 -1.830873 6.876049 0.59057826 -5.371089 3.8326483 -2.5559585 0.345382 5.3552127 6.907068 0.8933364 -0.92986083 4.2426114 -2.36666 -0.3334875 -5.237726 4.324442 9.088425 -1.9900069 -0.48295295 -2.264122 1.3449917 -0.88862574 -4.2972565 2.2448616 7.016207 -5.13242 3.5213187 2.6382606 0.9226855 6.5145097 -2.3340092 4.3050447 -1.1086555 -0.00013490766 5.41756 -6.2457223 -3.8202827 10.899603 -3.8333733 -1.3700331 4.3160067 4.9994254 0.3486998 -1.6301497 -3.4828284 -1.1078382 -4.6319165 -2.1616437 2.3044906 -2.0818162 -2.6647365 8.445831 4.076138 5.701666 -2.71166 -1.5652328 1.808885 6.4069057 1.3032238 -4.115756 1.5250468 -3.31184 7.6332564 -2.8358598 1.8040264 0.3401599 -3.315262 0.43883777 -4.30849 3.1554065 1.2306759 1.7233642 -5.3824973 -2.5188444 1.612966 -7.2156596 -5.3360386 -0.52202964 6.401247 3.3231032 -1.9218866 -6.3335366 -2.5574696 4.9832635 -3.1159668 3.250189 1.1432695 -1.310178 7.52091 -2.5620542 -0.57652026 -0.8129562 6.49695 5.6420503 1.7993345 1.470524 -3.5887918 -1.6332405 7.2275586 -8.498373 7.077017 3.861861 -1.6776756 4.0994115 0.112993196 2.8796303 -7.2306046 2.8937733 9.744989 4.427044 2.5460925 0.53874826 7.695087 6.6527195 -0.38651946 0.01700911 -0.14946535 1.6600424 1.9286872 -4.955782 -4.6877904 3.3598187 -3.4476228 -2.4635956 -2.4302585 -0.3344137 -5.2625756 1.5484816 3.506057 -0.5051927 4.9873176 1.554395 3.870268 -3.3218076 -4.0310416 0.19517022 -2.5306466 -0.88098836 -3.6626954 -1.2792109 9.856694 2.850342 -6.733255 -4.152512 2.3297663 3.8655803 2.71601 -0.8352634 -3.283989 -1.3660847 1.0044134 4.1399484 -1.3919245 2.454143 -2.9619062 0.869488 -7.4061913 -0.5606777 2.3289192 0.3256681 -4.8434863 2.6371598 2.1994302 0.20527121 5.723867 0.90387213 1.334782 -1.2534307 2.091886 -0.9014805 5.1832457 -1.241052 2.2110274 1.0255469 -0.25847152 1.3615565 0.9878883 7.576941 1.5342615 1.6290622 6.4282904 -1.8019403 3.1642814 4.291131 1.956128 -0.14158465 -2.3325732 -4.750047 3.0755417 1.4108975 -0.5659175 -2.1127162 0.5793781 1.3235879 3.1386127 -4.436864 -4.7986355 0.51897985 -2.020834 -5.702944 -1.0220885 1.6291448 1.2144654 1.4085646 0.39685574 2.6982584 2.6376998 -1.9563943 1.941794 1.8168938 0.13178337 1.0974996 -3.7813976 -5.959359 -2.5758877 -2.2957628 -6.4986176 2.5275123 -1.8595244 -4.8111234 1.3549297 2.8333178 -4.8989096 -4.9911084 3.6630769 1.3846595 -1.3796598 1.4868544 -0.34383973 4.3720484 4.0065722 -3.9339767 1.4265976 -1.5250056 -5.938648 -2.206426 -3.4468524 0.960511 -3.2490778 -4.8787584 1.2512014 0.47100025 3.7487617 -0.9938913 1.8719074 -0.6703589 -0.80971646 8.12328 5.9199333 -1.2503254 0.016659051 4.5956674 -3.6438985 -1.6807185 -8.1733 -2.072761 -0.30574313 4.0223927 1.2284442 -4.477977 -6.663451 -0.008599207 5.1254086 1.9364882 5.375172 -2.404389 10.378955 2.3623593 -1.8894862 -9.963375 2.5366461 -4.246556 1.9018118 6.753767	Pentalenolactone F is a tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound, a spiro-epoxide and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone F(1-).
42607475	5.73604 14.7976885 1.9708353 -7.2591553 -0.6243885 -11.009104 -6.0431156 5.402058 -8.17963 8.237162 15.668541 -9.123927 4.5793033 0.40677983 0.47850153 -4.390425 4.957379 7.289515 -18.839233 5.425263 -5.1830597 -5.139032 -1.5694178 -12.514143 -8.772824 6.005011 1.4280787 13.411686 -8.018876 -9.925288 0.24309649 -6.210954 -4.3096695 7.830458 16.771664 9.701151 -0.9356255 14.306868 -0.7724817 6.4313188 -0.67722136 -7.726464 -4.715673 -5.7602863 -13.50607 3.8947792 0.26133564 3.706882 -3.936453 6.5205665 13.109908 6.834259 8.473717 8.087907 7.0317354 -7.6127152 -0.7036854 0.9867739 -2.089716 -7.740077 -0.00036345422 -14.271839 3.9734204 18.8848 1.3936328 2.702256 4.7432594 -1.6461191 7.9417863 -6.3626227 4.6895833 1.0082719 -9.643068 4.1279993 -3.0334578 4.450787 -7.195632 11.607141 5.289476 6.5526314 -7.4702163 -1.0382146 2.6414397 12.222367 2.6226604 -2.5955205 2.5363207 4.640443 16.465645 -10.465134 1.1493796 3.020674 9.393016 -2.1218987 -3.7452047 0.7021737 3.7824929 -1.6203451 4.64447 5.4961586 8.675538 4.2793365 -8.229699 -3.3720284 -10.627941 3.639532 -0.08648489 0.48554534 4.479828 10.589112 -6.480738 -0.9586401 -15.059725 -4.2502933 1.4916452 2.7197208 -8.983869 8.151015 9.759108 10.896401 16.74683 1.6550484 -4.240216 -0.033402592 11.084955 -22.967688 15.0691395 19.16677 -5.0797205 13.706105 14.395217 -6.73818 -8.111835 6.84138 15.150113 -4.6624293 4.0520077 1.9040388 19.183992 5.661914 -4.562675 -0.77590936 1.4513036 6.960494 17.044777 -22.116716 -4.8333216 16.948715 -12.647699 1.0494871 3.2703466 -0.8233588 -15.229531 3.0301046 -3.7595599 5.4812546 6.684228 15.544671 20.440643 -5.3754854 -16.04976 5.4991465 -6.2091312 -7.7483983 11.954003 -2.0676084 11.2121105 12.261289 -7.776786 7.3686295 3.8184748 11.665948 1.7033725 1.9004354 -2.2458389 0.93769705 21.452076 6.4395337 -9.444474 -10.2741165 0.82936454 1.7734375 -8.4927225 0.33873993 11.587023 5.278236 -2.448292 -1.8808832 6.987068 7.947607 4.1517973 16.758171 2.4751594 -3.9343588 2.0200849 6.460439 7.612073 5.8228636 4.2587314 1.7003152 -6.609015 0.211871 4.9694247 3.2714458 5.712257 -4.9077444 1.4705019 -4.270293 4.413172 1.4508375 -3.3756807 1.848772 6.666761 -9.981142 2.6006098 -1.5671157 -1.5340139 -5.2654405 13.94988 -4.8933926 -6.642368 10.571132 -8.278486 7.3329487 -23.883406 3.5665903 -11.66872 0.24334408 -6.9072614 7.428522 6.2998414 6.4494963 -4.0663943 -8.277776 3.3465786 0.14384297 15.906297 -3.614144 -10.615964 -7.754567 -0.9823507 -0.785534 3.5005662 -4.498014 4.142743 3.229888 -3.549077 -1.4103934 -3.8982935 14.208844 11.331554 2.7250912 -0.893085 1.9149702 3.6124227 -4.690949 11.356372 -9.990181 -8.936734 -4.183875 5.2822137 -7.782685 -2.952003 -6.322449 7.046267 0.41180968 8.247078 -4.735924 11.221414 -6.2505703 -5.8667407 -0.7653424 1.7163115 0.44276464 4.414034 18.302711 -3.1523638 -4.7238574 9.377911 -4.188452 -6.522625 3.0275526 -5.854754 1.7661397 12.710353 5.1749144 3.2821238 -5.9926176 9.628233 6.7397 9.999842 -0.86512566 10.135516 -4.2857428 6.0005264 -5.4301324 0.84296006 1.9039372 3.7839615 5.43736	1-arachidonoyl-sn-glycero-3-phospho-L-serine is an 1-acyl-sn-glycero-3-phosphoserine in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-L-serine(1-).
52937174	3.7284422 4.1850543 -2.1164432 -3.6024296 -4.6173205 -4.349572 -3.7092974 -0.553667 -1.0491277 3.29815 7.592026 -7.7234707 -0.084026515 9.987242 3.2337587 0.61831325 8.387469 -0.8617923 -7.6862473 5.0893793 -4.37806 -6.755537 -4.188859 -2.6838305 -3.4959855 0.19746426 -0.59044677 11.39566 -1.6840372 -4.088832 1.9254184 -0.40979254 0.19420606 6.0293236 7.137307 2.545764 0.30811042 2.3562708 -2.2037222 0.49894017 -4.6519423 2.8599675 8.077229 -5.307519 -1.1528621 -1.4589944 4.828354 -2.0648696 -1.7818108 4.709166 6.110358 -2.5422113 1.6466081 2.29858 -0.5889083 5.884218 -1.5348608 2.9819221 -1.8549172 -0.70828354 2.57402 -5.390461 -1.8880965 8.487062 -3.2992644 -1.1155617 2.1705859 3.783685 0.016857438 -0.5078459 -1.6216648 2.0974274 -4.7865176 -2.5588713 1.7766991 -4.173543 -1.6865562 9.47713 5.8064847 7.145207 -1.7243654 -2.5757804 -1.9141598 5.454411 2.5833023 -5.732301 0.036859218 -4.0223026 10.902052 -3.1221623 1.4898031 -3.8781185 -3.5611005 2.5060987 0.25980565 7.186635 -1.200567 2.6461558 -6.445468 -0.8376968 0.7326346 -9.977688 -6.107805 -0.25887066 3.2048602 2.9371185 -5.5193944 -6.3216376 -2.888752 4.2981725 -5.168482 0.19385779 0.065026656 -1.2099546 6.98892 -4.951429 1.5687777 -0.15699035 3.2843478 7.49106 1.0617843 2.6842287 -3.7527566 -1.5318675 7.682376 -7.743079 7.5734444 4.582327 -2.1808932 4.74505 2.8637755 1.6198962 -10.941569 1.0570866 7.686392 3.8079443 0.3067022 1.8339891 8.099475 6.082294 -5.106643 -0.59909236 -0.9304751 3.8532715 2.820953 -7.6649723 -5.9344816 3.5509334 -2.7819636 1.0722113 -2.0795279 -2.4572737 -9.445888 2.9495609 2.3629465 -1.3101258 4.1442027 2.6650977 2.6622157 -4.822234 -2.6013827 0.6663292 -4.202467 -3.9348555 -5.1696296 -1.860845 8.604846 3.3712277 -3.211708 -3.9137678 -1.1681523 3.8106673 2.511961 0.057004213 -1.9841864 -2.4230251 0.26322857 4.742432 -4.8757925 0.6529181 1.5394341 0.9100466 -7.1662483 0.36464572 4.5702305 -0.3366842 -4.9858837 2.7567542 -0.6470819 3.1232138 6.8493013 3.4832876 3.858429 -4.9421434 -0.7954204 -0.64340353 5.955079 -2.3887224 0.9338044 0.55326736 2.9415326 -0.9396631 4.0585594 5.9130096 1.3540692 3.1721516 3.9705448 -1.1634567 3.837185 4.6285324 -0.39271235 1.3407323 -3.336504 -2.278879 4.498862 0.6106494 -0.1728788 -1.52189 0.97539675 2.0721867 4.4155664 -5.457428 -5.4642353 -1.254712 -3.5987456 -4.2102613 0.90977967 0.46977946 0.47629863 2.4402566 1.350757 4.198167 1.9794405 -3.445314 1.7443873 1.8256485 0.5346744 0.62990856 -0.72469115 -6.5284166 -3.2494152 -1.4312676 -3.9300447 2.0407944 -4.053327 -2.173323 0.8976979 4.207303 -3.491123 -1.6273595 2.649653 3.3412635 1.097221 0.097475424 -1.729542 3.4699206 3.71623 -3.5985527 2.7023711 -1.7479228 -5.3513856 0.14660336 -5.426022 2.0453162 -6.1967735 -2.0114036 1.9614882 -0.6509827 4.447359 0.73286897 2.178292 -2.3132846 -2.022745 10.662901 7.320708 -2.9078896 0.63353574 3.345643 -2.2780476 -4.7020407 -10.178028 -4.1994643 -2.619202 3.1471152 2.0847986 -4.6591654 -4.533665 0.1062802 7.113734 1.9685968 4.4157963 -0.25743392 9.412123 -0.8333783 -3.1881196 -9.108244 0.31185442 -2.928281 1.7203566 4.9697123	Inumakoic acid is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a hydroxy group at position 11, a propan-2-yl group at position 14 and a carboxy group at position 16. It has been isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols and a monocarboxylic acid.
129626663	2.3578677 6.361213 2.0562038 -4.568815 -1.3535947 -6.439047 -3.5102274 2.7785134 -5.4499016 7.299843 8.129665 -6.3111386 1.6772598 1.3732661 1.942847 -4.4256535 4.162783 4.6094036 -11.914902 3.0878236 -1.6619633 -3.7455802 -2.8317578 -9.738008 -5.013525 6.649006 1.846094 11.302307 -3.597886 -6.102374 0.08635342 -4.827246 -1.5564995 5.5435095 12.870336 5.664317 -2.2035763 10.7281885 -1.1363434 4.2171793 -0.8165914 -6.59858 -0.7767774 -1.0081048 -8.384794 2.4884236 -0.4963714 3.0610795 -2.1747155 6.842384 6.7323074 3.2091293 7.400072 5.303486 4.3344073 -5.6288323 -1.6851516 0.97065794 0.49613094 -3.9613492 0.18209472 -8.832375 -0.81118095 11.091842 1.5973431 -0.11994384 2.1191318 0.4087798 4.3532405 -8.857672 2.910782 -0.84728897 -4.232645 2.8446064 -0.6264124 1.2536389 -4.2514963 9.084279 2.2795577 1.4471483 -4.783383 -1.0840535 1.8779995 7.8624454 2.1066072 -0.2931077 0.6454765 1.1379238 9.1130705 -8.011881 1.6339678 4.136044 7.6298904 -2.0278482 -2.099121 -2.259242 0.2746132 0.7689005 2.1182594 2.4232025 3.9370852 1.5627344 -6.9032564 -1.0048789 -5.263507 5.706426 0.15296687 0.8973809 4.6594424 6.829862 -4.8123116 2.8785844 -8.871301 -4.5529294 1.095496 -0.3606711 -5.7045336 5.837076 6.403844 10.321653 12.410255 2.4244394 -0.7590399 0.11757858 7.684224 -18.251003 9.650123 11.562957 -5.87573 9.282031 9.240218 -6.4635906 -4.9371142 4.1721187 9.917043 -2.4856732 4.674431 1.0393298 13.082885 5.023677 -4.3034883 0.39072263 3.283577 5.909477 10.864824 -13.518342 -5.0232368 11.324902 -9.571627 -0.11544176 1.8616757 -1.4351726 -10.3508005 1.8254148 -2.840137 3.572331 4.1289897 8.856358 15.459624 -3.5272503 -13.155041 4.023605 -3.1756113 -5.6902156 7.8528147 0.045924425 7.1189604 10.308261 -4.8799314 5.432958 2.0425518 6.5936885 1.1811177 1.6702077 -1.7172817 1.16407 12.346074 4.6241455 -7.031806 -4.8020267 -0.77804315 1.9440892 -5.8794813 0.55182236 6.7062173 2.5913734 -1.9252579 -2.3986635 4.20324 5.578553 2.9792564 9.9012165 -0.27128488 0.20142704 1.2456439 6.4047427 4.8099337 4.3903637 5.5560803 2.6965609 -2.3947625 0.6551165 3.5351536 3.6865873 4.2507005 -5.958171 0.45370027 -4.0047717 0.96656966 -1.0398433 -2.0819144 1.7990582 4.258685 -10.403217 2.6308413 -2.580114 -1.0653349 -4.789156 7.066033 -5.0732074 -3.7181528 7.475121 -5.778635 5.744448 -14.851803 2.2451675 -8.413477 0.037329853 -3.9113932 5.356785 3.8620331 0.8601688 -1.722357 -3.3216457 0.83828044 0.0715627 11.433838 -1.9936863 -8.638068 -5.2125006 -2.4041555 -2.9560635 0.017659068 -2.4392927 1.9803209 3.7537165 -0.81237936 -1.8219736 -4.5840874 9.119897 9.342577 1.0985863 -2.2164872 2.7917345 4.838375 -2.9980338 8.899921 -6.4478955 -9.457464 -4.904046 1.626324 -6.625231 -2.1813443 -2.8510873 2.41638 0.5979053 6.896423 -3.9087036 8.29662 -3.1729906 -5.889456 -0.95761514 1.4568553 1.8002921 1.9303203 13.76368 -1.4193918 -1.6758432 6.165266 -4.3469124 -6.3579617 4.1136756 -1.8428893 -0.6600937 7.428269 3.3603177 -0.8558698 -3.76954 9.192139 7.3141794 4.764809 -0.22969395 6.918808 -0.47039863 4.3877363 -4.180496 3.7412152 0.40231168 3.0904026 3.6490777	11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,14Z)-icosatrienoic acid having the epoxide group across positions 11-12 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate.
70761166	1.0390964 3.8841133 -0.7205779 -3.2505956 -2.633859 -6.867734 -6.2914243 4.511359 -3.5469844 5.9571204 4.8289456 -5.2000437 0.62438184 8.465556 3.3831 -1.0099869 9.024198 1.8294357 -7.1608753 3.7450216 -5.939768 -1.0783713 -1.5307608 -10.426679 -1.931849 -0.6387892 1.4162776 12.135385 -4.008003 -3.067459 -1.1765761 -0.70477813 3.6152968 5.2594624 1.5500326 3.8538222 5.3612857 2.9093814 -1.9751066 1.5810777 -3.427856 1.472422 4.332009 -4.001118 -2.123094 -2.7914104 7.399257 -4.23371 -1.0145308 3.4680908 6.079714 -0.69429094 4.124283 1.2891419 -1.3929 1.5967222 -2.7656415 -3.9516516 -3.8519611 -1.2540894 1.2409413 -2.7024608 -0.9262193 5.4528513 -0.26146802 0.23067547 -1.1274818 0.60135335 0.16660058 1.927299 -0.51634306 4.187927 -3.8263526 3.2512846 -0.56662464 -2.2998636 -5.2927823 6.7084527 6.7799296 5.1026125 0.2827001 -2.5672364 1.9789377 3.431697 -0.34277445 -4.0243096 3.7443151 -2.3926094 9.438079 -3.0737154 -0.60187274 -5.254234 -0.046731733 1.6972623 -0.20462917 2.4346867 -0.120004445 0.67762595 -5.08684 1.0643842 -0.6468596 -2.9818366 -4.730039 -1.8890862 3.6609523 1.6471039 -1.8599105 -2.0386875 1.7289729 5.650534 -3.1924078 -3.823607 -5.218271 -4.6842895 5.9630594 -6.028411 3.2097554 2.9410052 2.5055804 7.247706 1.0572772 -0.2584513 -3.465628 -0.71134096 5.8580303 -8.074961 6.020127 7.3025646 -0.31597292 4.8037906 5.565797 -0.2837089 -9.679931 2.9979258 7.6829343 3.4450676 -1.2691994 -1.2782137 3.7670374 5.0939326 -6.362215 -0.6145636 2.527669 5.0024104 9.943917 -8.996608 -4.133089 3.8354073 -7.527335 4.315987 7.417884 -6.5944843 -10.678252 3.3578227 -1.9705304 0.21324882 2.7696967 1.963723 4.624631 -6.6509814 -3.8465648 0.45071873 -5.6812577 -4.772711 0.43641967 -2.1247957 11.525366 5.7366195 -4.5710187 -4.3281393 -0.13346744 1.1474004 5.7205935 0.09049983 2.9268937 -4.8646336 4.624382 4.58674 -7.8832297 0.7696291 9.384606 -1.6033076 -6.3420234 -0.6715266 4.499836 -0.8896378 -5.242837 2.405244 -2.499399 1.8573253 7.817248 -1.5448068 0.52828246 -2.9569814 -2.5468721 1.8865817 2.8514032 -1.4198508 0.46401042 1.7560148 1.8826418 -7.87312 1.7469608 2.2488232 -0.6807829 1.9059111 1.1195242 -2.5981565 5.5197086 3.558785 1.4002881 6.671882 1.3151131 0.780376 4.5416656 3.0110464 -3.1694784 1.3405915 -0.063813694 -1.733834 4.8679643 -8.174306 -6.2092724 -3.0466137 -8.558463 -1.3096547 3.6837091 -0.85092956 0.83555454 -1.9260343 2.294442 7.6496015 2.202116 -1.4661598 -1.6259978 1.5951996 -0.72734666 0.8554554 0.3950062 -2.3940187 -0.3595526 -5.072193 -3.9763114 -0.50592417 -1.7061423 -1.1537644 3.514503 0.80286694 -6.164051 1.2487612 4.2200155 9.484396 5.377558 0.9126184 -5.4495687 0.100477174 4.0254664 -5.9699817 0.118692614 -4.6616225 -2.6388865 -1.1452516 -5.8606 0.6560788 -7.465229 -1.5981858 -0.5558598 0.7678642 2.543656 4.1184144 0.68583614 -2.9931257 0.95459807 8.558409 10.698811 -4.980423 -1.3214834 4.1444774 -2.7915466 -1.4706116 -10.852248 -5.6663904 -7.73918 3.4564128 3.6796517 -4.261934 1.599489 -2.2088394 6.6387787 1.7159269 3.6282985 1.234576 10.044834 -2.9645712 0.61462224 -7.6811514 2.5370579 1.7713124 2.5895822 5.157067	(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is an isoquinolol that is 1,2,3,4-tetrahydroisoquinolin-4-ol in which the hydrogen of the secondary amine is substituted by a 3-(3-hydroxy-3-methylbutyl)benzoyl group. It is a tertiary carboxamide, a tertiary alcohol, a secondary alcohol, an isoquinolinol and a member of benzamides.
71298190	-4.708388 11.354996 6.1761675 -0.8245302 0.87043047 -32.01214 3.7928333 -1.4802136 19.577862 6.9001517 -1.3312409 -8.095665 -16.292341 12.085205 8.587955 -3.8585727 9.141599 -14.123528 -39.000553 18.054811 -9.464873 -24.436455 -17.609808 -7.4707184 -14.601883 3.929462 3.4225576 9.74674 2.9906933 -9.430674 4.045652 -2.7348294 4.6717157 14.091813 27.956398 -0.42256886 -8.486998 16.112328 3.3416216 0.013972558 -18.082848 6.1123986 -3.4550495 1.5335605 -4.5805516 -0.15091121 -1.7289876 11.220744 -1.264285 34.0105 11.167075 -5.087383 16.34863 1.3821875 24.733126 0.8632414 -6.832928 15.921592 -6.15056 -3.0427265 6.8675656 -11.744255 1.4459035 8.925613 -9.784117 -0.39650142 6.8724804 7.348965 -1.6856374 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.45065188 -11.053586 -27.284227 18.183653 -1.234767 3.9977782 -15.137591 -11.290183 -8.52296 4.779547 8.713711 -3.5005953 14.606106 3.592421 12.300787 -5.605903 -2.1803656 -0.68750584 -1.0196803 4.984604 -2.8357654 -7.867949 13.357891 5.3295283 0.867089 -6.2604995 15.562379 -1.9691713 -21.835773 -0.54124874 15.731395 7.1359997 -1.8563243 2.6284308 2.4493423 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.409721 -15.788526 -6.5948815 8.420599 16.574911 12.693064 15.001798 5.5591583 -18.18551 -6.032943 10.139353 -31.39297 25.979792 12.480594 -20.68453 12.740433 -0.48112833 6.547733 -19.816341 26.40786 34.2071 7.433012 8.427318 -5.8030286 24.303486 22.215014 -13.580761 -0.21418768 6.1074224 6.4677944 34.71614 -10.941165 -12.857957 25.570812 -20.748568 3.474586 14.299987 6.757313 -15.362857 6.4622087 -0.31575975 8.92504 29.645653 15.443492 31.17447 -7.547617 -29.03057 2.2756941 -13.507438 -0.6524346 9.179697 -3.9119349 44.96772 12.334063 -17.440271 -0.62391186 13.076534 18.565289 12.601469 -3.328935 -5.3216224 1.2081426 19.620934 19.811417 -4.7783585 -2.728772 -17.84041 3.5631475 -15.954646 0.06965771 1.2688065 -6.714398 4.92285 -12.987372 5.554069 -1.7276466 10.400495 8.679072 4.031512 11.050082 1.7700701 11.51711 2.7757387 1.5240257 3.4781091 3.6776223 2.1585855 -2.0777285 8.9308 21.715569 8.562852 -1.2632532 -4.21283 1.3105712 -0.4864428 12.88581 3.4627972 -4.1271887 -12.538792 -6.450064 -8.737847 13.310067 -2.8428679 0.8708176 7.2311087 -10.158463 -3.8243816 -2.307682 -0.44485438 15.319197 -6.4171104 -15.923665 -15.511037 4.662729 7.839133 7.2432 0.4656585 4.1012783 4.7840767 3.0323296 -4.469843 1.8601679 17.364563 -1.4043671 -22.23297 -10.058803 -5.947538 -2.4271264 -1.6334636 -3.379915 13.745669 4.4042797 2.8440824 -11.310849 -4.0451307 -4.2740035 5.689765 5.3258686 -10.954537 9.934386 11.022848 13.71821 0.1342902 -23.461033 -10.398256 6.931236 -12.365915 -9.63567 3.8663135 -1.7336296 3.0257766 -6.207918 11.444433 8.505351 16.061779 -2.8048031 1.8186641 0.2770466 1.5818882 1.3334578 24.348572 22.361042 -2.4961717 -10.75801 11.457048 10.488951 0.55531275 -5.0809894 3.7071147 0.83222294 15.597942 -14.300953 -9.9178915 -7.0522246 19.819029 5.9113145 6.968553 -9.619913 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.468583 12.936656 5.898218	Alpha-L-Fucp-(1->2)-[alpha-Galp-(1->4)]-beta-Galp-(1->3)-GalpNAc is an amino tetrasaccharide that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc in which the hydroxy group at position 4 of the beta-D-galactopyranosyl moiety has been glycosylated by an alpha-D-galactopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc.
135398703	-3.3468764 17.741295 -3.0266178 -2.6546369 -1.4804298 -21.470139 -4.1039834 7.784235 4.448805 4.391308 6.964925 -15.648422 -3.2283874 15.773274 3.4918537 -4.4261546 3.9135797 -2.309361 -31.909437 14.175818 -15.746582 -15.51686 -11.858308 -12.798638 -11.886746 5.2230353 -0.08114277 12.953952 -4.503128 -15.263458 -0.8978303 -4.8037686 5.222278 15.539867 16.762375 8.104679 -1.2830362 10.811945 -1.8235326 0.8547497 -8.846445 4.332544 -2.5880976 -7.941428 -12.721918 -1.708643 5.977451 3.5449417 -1.8447556 13.687966 14.488011 -1.7653148 7.9033012 8.120547 11.32026 -2.3409684 -1.0403346 -0.36293632 -8.916378 -5.1982284 0.35668465 -7.7383165 6.4256268 13.624581 -8.385598 2.6049583 5.145834 5.8274093 0.6270496 -1.2979537 2.7983873 10.047111 -15.181805 2.0598056 -4.065097 -3.313521 -16.157764 14.5467415 6.2101183 12.704956 -8.084457 -12.302179 2.1653187 7.9662023 1.7560525 -6.1781616 10.331568 5.8600554 16.115808 -7.595659 -5.635887 -7.379968 3.0740328 2.8934908 -2.2584398 5.994616 7.3461046 -2.2408526 -4.564054 -0.44078183 8.0838175 -1.7231958 -16.427372 -5.5469403 8.452027 -1.2768774 1.2845271 0.2516572 -0.33651042 11.124391 -8.510276 -5.023407 -8.71148 -5.5208507 16.169315 -6.755062 1.3293486 3.5022244 11.193204 12.916724 9.279126 2.1495137 -21.907898 -2.9125483 10.581058 -18.36805 22.88197 15.235936 -7.1614866 11.133075 11.352006 2.4601822 -19.623663 13.371798 27.576527 1.6629993 3.7012537 -1.9416006 23.19237 12.820386 -5.019297 -2.6236777 2.5717645 12.335214 26.83575 -14.068351 -8.194106 19.290152 -15.381911 4.053303 13.650231 -0.35611856 -27.491743 3.4401028 -2.8488173 4.4776907 21.632063 13.437855 16.796125 -12.560565 -14.307032 0.88427794 -15.592248 -6.4162836 8.357941 -10.287935 33.410767 9.839642 -10.393136 0.94183004 4.2005677 8.868783 12.082218 -5.495348 -1.0126691 -3.782027 20.88522 11.701809 -5.150933 -5.0376477 -0.88729954 -2.9195204 -13.001622 -1.0736263 12.308769 -2.9283478 -4.8201194 0.6197919 6.733172 0.04884702 18.387379 10.820192 2.1796167 -3.956973 -2.6743176 5.5674706 4.9574013 0.7408025 -0.24578896 -2.7058556 -2.3251195 -7.702581 9.631123 13.554155 7.615274 2.3640223 -0.29834375 -5.2304916 8.637343 8.215871 6.190367 6.0055084 0.137476 2.4906807 4.8943195 9.586487 -4.87903 6.553593 7.5333834 -5.8571787 -0.49139118 -14.4834175 -7.327443 5.3622575 -18.62939 -7.279562 -5.1462383 -2.0347466 -0.6134881 1.6216544 1.2661742 12.209628 -0.947405 -2.6365085 -0.22164726 -3.2295823 11.066161 0.3878156 -6.630545 -5.190504 1.3963012 -9.834196 -4.9233966 -2.259337 8.747733 -3.8468003 3.0579982 -6.3219337 -4.736846 0.985325 12.260807 7.9092426 2.0946438 10.1731205 -0.5939546 6.5926423 6.3109446 -16.66978 -5.4585643 -2.362646 -3.6305065 -8.49837 -7.9144535 1.8392005 -3.394751 -0.88489175 6.2226624 0.9691404 9.8221 -2.8117871 1.3495189 2.1858182 0.6377858 2.8853202 21.625856 7.276268 1.8617474 -5.081894 2.0687022 0.299658 -5.511676 -8.114922 -3.4885356 7.1880846 15.353845 -10.340202 -4.8434606 -1.4369667 13.820327 0.059566513 7.441511 -7.6357813 21.681902 -11.397802 1.7039931 -15.887083 -3.222383 -0.39393452 6.2409368 8.316963	5,10-(methanylylidene)tetrahydromethanopterin is a tetrahydromethanopterin having a methanylylidene joined to the nitrogens at the 5- and 10-positions. It is a conjugate acid of a 5,10-(methanylylidene)tetrahydromethanopterin(2-).
25200461	-1.7041824 2.6489925 -3.83972 -4.3940325 -2.2510931 -7.9903007 -5.540459 2.7117584 -0.5197292 3.3608277 8.275987 -8.904268 2.3303838 12.0282 7.188586 -0.32892486 6.5159707 -0.21164687 -13.385836 1.8995408 -1.800637 -7.788996 -1.7294259 -7.9545455 0.22361523 -1.838008 0.5059395 11.978459 -2.0122347 -2.363823 0.1152373 -2.3998926 5.0336075 4.0945854 2.7077446 4.0081754 0.67614734 2.8708599 0.41350913 -3.1703806 -1.4317775 0.12096104 0.5396775 -8.207053 1.698442 -2.490777 7.800988 -4.1505194 1.0349973 7.9549694 6.707669 -2.4870837 5.093791 6.489487 0.4676427 2.999838 -8.824146 -4.1191425 -3.7439618 -1.9443607 -1.6183913 -3.1507847 -3.156039 3.8199427 -1.9234698 -1.4457219 3.9339936 3.0828893 -0.5206526 4.3002596 4.477663 -0.44988608 -2.781129 0.41073257 -1.8967797 -5.512091 -8.818977 10.092857 10.261377 4.71157 0.2542751 -4.592488 -0.8437568 0.6433563 1.0259668 -2.393345 0.36858097 -3.9979076 9.734331 -3.7011278 -1.5145837 -4.456791 0.67260313 -1.343918 -0.9341127 2.4155023 2.649043 1.1406685 -4.787882 -1.2513025 2.5324774 -9.652281 -11.102999 -3.4251456 6.2297416 2.1951945 -1.1314272 -3.291323 2.9235525 -1.0673598 -3.8644507 -1.6982106 -3.5336 -2.551706 7.866055 -6.2735643 0.57531714 -1.5024769 4.486778 9.568755 5.336193 0.7411179 -2.3510957 -2.0292408 7.9987273 -9.793576 5.8367586 7.1191783 -4.104708 3.6544363 2.5501573 0.9388759 -11.070623 0.42081738 12.739329 7.0026946 -0.08882891 -2.2234044 8.689641 9.641509 -4.947392 -2.3476324 -3.033361 6.018346 8.880575 -10.732033 -1.9626306 0.56900036 -9.831856 1.3250358 5.5240746 -2.625637 -17.639217 3.7042365 -1.6011734 1.3634624 8.394926 2.7788944 1.071031 -8.17357 -6.1883388 1.4465886 -1.1907542 -5.091718 6.889623 -3.492005 10.475321 6.2632127 -4.387275 -6.006694 -0.6775733 4.0320535 6.765195 -1.8459437 -1.3743491 -2.5912764 5.5966415 4.0862236 -3.8138795 3.7894683 3.4357493 -2.1668165 -11.522195 -4.672146 4.046549 -2.896384 -5.875318 2.5955427 -0.054608162 1.9763166 4.265462 1.9457444 1.7976048 1.5132829 -6.436638 0.41720665 6.4114532 -4.049042 -0.78144705 -0.060755976 2.4160728 -8.343579 3.0409327 5.2089744 -1.0247777 -1.1836137 0.3546713 -4.146288 5.1348004 2.1054704 -2.3220413 6.8984213 0.64598876 -3.9967122 4.6965346 1.2281429 1.4118669 2.413898 -0.09449507 -2.746923 3.050301 -6.74281 -6.528618 0.5752592 -7.4875665 -1.5435064 5.6162252 -3.0622234 1.5860049 -5.708991 4.9375143 7.5154586 3.2655392 -2.4673514 -2.311273 0.53899586 -3.4584541 -0.3369668 -0.40142658 -4.9125032 0.1515615 -5.4012413 -5.70588 -0.31834117 0.9509511 -1.7680345 3.6078014 1.1775869 -2.4011765 1.6937428 2.515669 7.3264623 1.8189826 2.812145 -3.74854 -2.0860388 3.921282 -7.4712214 0.26463148 -5.4648085 -0.6249123 -8.508124 -5.8660994 3.438677 -9.310582 1.9002533 0.2763938 3.2598248 1.9185494 4.7970963 2.5960257 -3.767798 1.5306361 12.601145 8.608838 -2.414598 4.5117683 6.9649696 1.7321568 -1.1049414 -12.938944 -4.261137 -6.441546 5.948717 6.8280826 -7.394091 1.8828111 -0.5403575 9.775247 3.238215 2.290584 2.0169957 8.155499 -0.6386956 2.07508 -6.344347 3.9417295 -2.2157211 3.0194263 4.5186043	Kievitone-7-olate is the oxoanion obtained by selective deprotonation of the 7-hydroxy group of kievitone; major species at pH 7.3. It is a conjugate base of a kievitone.
40490689	2.925928 7.4668064 2.1543236 -5.8987064 -2.7173138 -6.4585447 -5.7398977 2.8974366 -8.516603 6.3718085 10.512132 -8.081079 2.7350385 1.1730781 0.23112696 -3.8453286 2.1492891 3.7645075 -11.070206 2.1803563 -4.5240245 -3.9049885 -0.6170668 -10.099087 -4.539137 6.5804033 2.7694805 9.871599 -5.040539 -7.8311644 -0.7336024 -6.9638696 -3.4405646 5.5460324 11.173241 7.00039 -1.3183498 9.736268 -2.2826827 7.26665 -0.37305906 -8.770191 -1.2800846 -1.8020297 -8.735463 3.086479 -0.6040758 2.6281168 -3.0306442 5.4165583 8.579167 4.6913667 7.158327 6.729805 3.8647387 -4.5816526 1.4279151 0.6054427 -0.5322768 -3.9433396 0.15606534 -10.1564 0.9641792 11.51571 2.6873193 0.6944536 2.8823888 -0.942295 3.1915693 -7.156607 3.946149 0.195969 -5.3709197 1.6719313 -2.97272 2.8734791 -3.0156386 6.844011 3.302626 1.9590819 -4.8535857 -1.6898329 2.37503 8.7733755 2.875144 -2.6163108 0.72494584 2.093215 10.06065 -5.935726 1.6432192 2.3267395 6.0434446 -1.8811486 -0.83545136 1.9828465 -0.3723839 1.0531671 0.9022927 3.6280823 4.8896313 1.5140418 -6.0177217 -3.244653 -6.8489976 3.4992359 -1.6827329 2.3798246 3.5588415 6.7661767 -4.8825097 0.108961284 -10.786391 -4.055192 0.47037745 0.8812274 -5.8786488 6.037087 6.6397443 8.948426 12.377834 1.5866908 -0.35062662 0.606529 6.205127 -14.4762 8.2801075 13.259914 -4.411799 8.144231 10.211892 -5.520398 -5.0030336 2.701173 7.9571733 -4.21042 2.3367305 0.115541235 13.372937 1.9278512 -3.749617 -0.13714753 2.3387098 5.9016542 9.320983 -14.44874 -2.653067 8.397795 -6.219574 0.29887065 -0.8318066 -1.2790632 -11.198815 2.3751988 -1.4111958 1.464124 2.3646424 8.534473 13.262621 -2.4773293 -10.815795 5.1050944 -1.6643777 -6.4285893 7.856475 0.3210367 3.8807812 7.640677 -3.2601619 6.932033 0.49623525 8.693065 -0.36405426 1.9543587 -1.4520886 1.972465 12.166114 5.478004 -6.8541055 -8.652717 0.8226155 1.6816016 -5.8096385 1.8406134 7.4210434 1.7644814 -3.1437309 -0.5593387 5.2906914 7.910488 2.7703054 11.438975 -0.32632056 -2.2601244 1.78124 5.22416 4.859732 4.9088535 4.0735574 0.9655282 -1.5433862 2.221741 3.4566615 1.0791454 4.1669135 -5.0112653 0.03094871 -3.120657 2.9208963 -1.14294 -1.7250627 1.0664679 5.750905 -7.2402964 2.976692 -2.0701876 -1.7858316 -5.7091637 6.600753 -4.279924 -3.3526492 7.4031596 -4.7446346 4.475798 -15.91999 3.4378781 -6.6514745 -0.40043896 -6.276886 5.8313136 3.6654754 1.6300064 -2.416108 -4.5335474 4.539252 -1.5378504 9.969923 -2.47042 -7.091544 -4.6135263 -1.374105 -1.7026047 1.8575021 -3.111984 3.511311 3.870333 -2.2921464 -0.06941307 -4.3361 9.8559 9.194446 1.8655386 -0.9696574 4.218864 2.8672836 -4.8124804 8.9398155 -3.3715434 -7.863851 -4.2445016 5.4212546 -5.0977116 -2.619097 -3.8737218 2.4623957 3.3334997 5.464245 -4.1426306 9.09483 -3.6542156 -3.4560802 -1.9052758 -0.46632016 2.5183585 1.4086493 11.669453 -0.8621888 -0.43661022 6.012121 -3.947515 -6.657059 5.0300426 -2.8994887 0.862206 9.271996 6.03904 0.34325123 -3.4341753 7.691047 6.275003 6.843143 1.9717729 6.90588 -3.685849 2.4444103 -4.495615 1.2191571 1.4919796 2.4654503 3.0738187	(5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate.
86289243	4.167331 6.667862 1.6604347 -6.268696 2.4275663 -5.7963247 -1.7132056 6.5769286 -5.042957 5.9864492 8.427134 -8.5610285 1.7371387 -1.1855216 -1.1738489 -3.8728683 1.164358 6.146741 -12.257835 2.2427018 -5.9744945 -5.795792 -2.6993747 -12.8537445 -5.4190207 7.669711 0.6083874 12.22088 -7.3257146 -5.70364 -0.7935996 -3.241887 -0.25485194 6.327263 9.299247 7.558426 -3.21658 15.4380455 -3.905538 6.043117 -3.3071582 -7.140062 -1.4951416 -3.4853425 -11.2648535 1.4787112 0.20036782 0.70046043 -1.6031134 5.2937536 8.421687 3.1947415 6.775404 5.9198666 5.783407 -7.8597107 -0.12356982 -1.5774487 -1.2579668 -5.2196007 -1.1861051 -10.957373 2.1468785 14.752348 5.3968062 1.3068973 -0.8367045 -2.077447 5.63076 -2.03467 0.97437304 -0.04717356 -6.3959517 6.7888656 -0.8899044 2.3334339 -3.8445003 8.184802 2.259219 2.0401137 -6.0286107 -2.4956877 0.4282398 5.892317 -0.020833746 -0.9964423 4.5133243 3.4831643 15.173753 -7.0183587 0.6923002 5.4965653 7.8719883 -1.3689523 -1.3263396 -0.2462404 4.3052616 -1.8240103 6.9728436 6.9542212 6.9098516 5.2357874 -7.129734 -2.9253006 -9.583489 3.8855813 1.770564 -0.7475527 5.398676 11.814799 -6.968512 3.6710532 -10.243614 -1.2990663 2.5409071 -0.7160208 -3.0215378 3.2282405 5.464523 10.597498 13.403065 3.1007872 -9.23473 0.060994778 5.068088 -17.729847 10.660705 12.452052 -0.26970494 9.66752 13.111435 -6.8532753 -6.002563 7.4474106 10.418853 -2.4904492 6.8599367 2.9501867 15.528138 2.7590845 -6.1070914 2.0822523 -0.4906851 5.0715327 12.363085 -18.044474 -5.694721 14.055856 -10.373979 2.366857 4.3442664 0.8237164 -8.471164 1.4198556 -5.198162 5.623543 7.375373 12.695667 16.714142 -2.1570663 -11.815714 3.3076155 -8.656559 -7.0883474 8.057652 -0.5094066 8.018264 9.230787 -6.8868213 7.0668173 5.941589 10.023116 1.453699 0.101613924 -2.9182563 -1.5520465 16.315647 5.1065497 -9.582878 -10.728033 0.6855522 2.1763575 -5.547227 -0.108898036 8.883095 5.3206763 -0.73158705 -0.20846947 3.9706235 7.145683 3.112492 13.78587 -0.7624521 -2.3254256 -0.43833864 3.1443875 2.8645015 5.7725024 2.1869016 1.1067319 -9.443578 -1.6646184 5.3220162 3.756219 4.1747155 -5.3368926 -0.35247272 0.8637942 1.2587458 3.4197903 -4.41585 -0.8354202 4.9280143 -10.163642 1.0756949 -1.8185474 -6.3689804 -0.88046837 10.629301 -3.1804147 -4.9856615 7.233034 -5.8190722 5.4738913 -17.930656 1.5070152 -5.661191 -0.0014213659 -6.1028786 5.3298683 1.682899 3.030984 -5.455574 -4.2093625 -0.4268515 0.20653552 12.126144 -1.816652 -5.946607 -1.2948203 -0.52955186 -1.4969189 2.7722592 -2.2863765 4.361864 2.7424076 1.1160374 -2.0783792 -2.4215658 8.109868 6.4852057 -0.92342335 -0.4784469 0.6851943 0.906967 -2.9118946 5.25953 -9.128989 -6.5644712 -3.9159617 1.7060101 -6.3529954 -1.1618102 -4.436682 7.632136 -0.7530241 2.559006 -7.032781 5.843726 -5.1756124 -4.886131 -2.130577 3.2360554 -0.9951002 3.8104095 13.786573 -5.0851436 -7.659622 6.757285 -3.043481 -3.8365943 -1.7987465 -5.9194837 -2.8554013 8.421334 2.3119552 3.4716835 -2.6374736 7.100922 5.429333 7.0775375 0.69431996 6.2877617 -1.066828 5.106607 -5.9483037 3.4075043 2.5348954 4.4629593 6.924404	1-oleylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as oleyl It is a conjugate acid of a 1-oleylglycerone 3-phosphate(2-).
86289434	-1.2463323 1.4996091 -1.4211386 -1.96248 -1.0545936 -4.793077 -4.4702196 2.8407075 0.82373005 0.91802484 5.2335777 -6.6662135 -0.11153242 8.732191 4.368026 -2.193905 3.7986705 -0.89595497 -8.289994 2.698533 -2.8876243 -4.6204395 0.3144444 -3.3144507 1.0323871 -0.06152992 -1.076815 4.261226 -2.4705691 -2.8628275 -0.92110705 -1.1717317 3.2922678 2.698045 0.5932768 3.4072096 0.0076373518 1.6732084 1.322037 -0.43658718 -0.50739086 0.12101402 -1.4501387 -5.3920426 2.3769517 0.059595753 5.5017047 -2.4457152 1.2862873 4.717923 4.4559293 -1.2648021 1.6503034 3.8190567 -0.31110588 1.0727878 -4.2520456 -3.962671 -2.2866948 0.05255124 -1.5349263 -2.141153 -1.7605792 -0.96185315 -0.75978565 -0.3195625 1.437911 3.4813485 -1.0435804 2.0723794 3.2815723 -1.2951369 -0.94292897 -0.6312301 -2.5400803 -3.1182282 -4.8370714 6.640196 6.0435967 5.097801 0.8212446 -3.628545 0.5070635 0.6601028 0.97348523 -0.39336035 -0.4495113 -0.48253614 5.5072975 -3.289547 -1.1880056 -3.2771888 -0.81151605 -1.3142302 0.7991482 0.49637327 1.53738 0.94193006 -3.120624 0.82856965 -1.2706531 -5.9829273 -4.8370037 -0.87813824 3.2580135 0.21887445 0.6994139 -2.5928895 2.047426 -1.4081353 -3.328953 0.24160805 -0.8475129 -0.59919596 5.290881 -2.231809 0.4497143 -1.9262421 2.626257 5.4260116 3.91683 -0.15867428 -3.091071 -3.3613865 4.737611 -4.398386 3.3933601 3.7251275 -2.5582993 1.0524764 2.0169206 1.0638843 -4.975343 0.24240713 7.349728 4.269717 -0.26869965 -2.907027 3.0117514 6.6029005 -2.1636956 -2.797957 -2.711153 4.0150943 7.152127 -3.6626394 -0.59842896 0.8850483 -3.4582787 -1.1882576 5.1498446 -1.7464517 -9.988827 1.0353576 -2.5513005 0.64611536 3.904752 0.69084376 -0.6863937 -5.0037055 -1.5080884 0.5000277 -1.3024081 -2.1121929 7.68689 -2.7549334 5.8399267 2.8939395 -1.974802 -2.6158965 0.2122536 2.067315 4.189419 -2.0854075 0.63050103 -0.5399586 3.665159 1.531096 -0.8867805 2.4505596 2.6417387 -1.3207986 -6.2531195 -2.2563102 0.89197063 -1.641477 -4.4506454 3.3875685 0.42411506 1.1368948 3.258566 -0.2870959 -0.22666347 1.5836189 -4.8323708 -1.4328234 1.7254963 -2.2440174 -1.8840721 -1.7011584 0.13814725 -5.190789 0.1550027 2.5434077 -1.8646455 0.04588765 -0.051863097 -2.3467584 2.9879045 1.743658 -1.599028 4.2183366 0.34496966 0.43834162 2.5709133 0.5074841 0.13038175 3.8735847 -1.4514759 -1.9982903 0.09694404 -5.7975903 -4.1242604 -1.9133385 -3.0953777 -0.9989227 6.1008277 -3.3591554 1.6332108 -4.834412 2.3072894 6.7108116 2.7828126 -1.5926925 -2.5410018 -1.3795934 -1.4280808 1.0754045 0.9676055 -1.5159062 0.97225153 -4.7037377 -4.5077105 0.0045194402 1.4582763 -1.7042522 3.4907153 0.90531373 -2.2463126 0.28540134 0.8679469 3.7107072 2.7283907 0.10474387 -3.0184057 -0.79246217 2.2425756 -2.5561967 1.3222954 -5.8743963 1.181629 -3.4294486 -2.7132764 4.0049214 -5.7996507 0.48332965 -1.3469195 0.110363826 -0.07257739 3.6379983 3.159532 -2.0189517 0.39439747 7.791381 5.9613714 -1.3899058 3.7833214 3.7624753 1.3622075 -1.1080549 -5.668681 -4.0467815 -2.880786 4.5460644 4.1296296 -3.2007313 1.3013136 0.46340412 5.1187387 1.8725188 0.54661673 0.7673168 4.2611027 -2.1577728 2.0378695 -2.613203 1.4347014 -0.79841626 1.1053287 2.3572326	Noreugenin(1-) is a phenolate anion obtained by deprotonation of the 7-hydroxy group of noreugenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a noreugenin.
53481703	6.4497404 10.238159 4.508096 -11.161409 6.340954 -8.205111 -5.620781 8.3950205 -9.142634 8.076292 15.287828 -12.365892 4.536782 1.5881653 -0.38578767 -8.621845 -0.6932397 10.438489 -20.961864 0.94123673 -7.9036927 -7.6205335 -0.70661086 -19.139214 -9.418271 12.600843 -0.6541473 20.22232 -10.789397 -12.593255 0.36092302 -8.8073845 -4.2542057 9.744962 17.104876 11.736791 -5.9845595 25.965681 -3.361527 9.381293 -4.1444206 -14.641022 -4.3902454 -6.9576144 -19.271832 3.3049355 1.1275244 2.3977113 -1.3995934 6.784068 15.478696 4.038191 13.211015 6.397691 10.196088 -14.428023 0.8335948 -2.3095279 -2.3692222 -9.204614 -1.0355282 -18.269485 3.2591455 22.14583 8.989179 2.9847689 1.4672958 -5.1454964 10.134048 -7.3539248 0.7493936 -0.3903758 -10.115138 10.255209 -2.3848712 5.161025 -7.845642 12.280874 4.9231896 5.3889885 -10.134062 -1.0282304 0.7663631 11.335934 1.3023926 -0.76496214 7.5898705 6.3323026 23.791138 -10.724475 1.2216556 8.898893 13.679604 -4.773694 -3.890583 -0.061810583 6.7851515 -0.7351813 11.524353 12.005389 10.352227 8.127552 -7.595115 -1.6512746 -18.134556 7.715232 3.3843975 -3.6082754 8.747889 19.508614 -12.13926 5.5140696 -19.424164 -3.5928745 5.242939 5.9524345 -6.7306314 6.5252385 10.84032 15.658715 23.923256 3.335838 -9.848087 0.6225309 9.602597 -36.232353 19.07281 24.193901 -0.07574746 17.225119 20.261568 -14.020656 -9.119922 8.706207 14.179837 -2.2889996 8.295778 4.268376 25.203943 3.900321 -11.410123 2.7941842 1.0371356 7.4281793 21.452518 -27.519636 -5.1426797 22.32996 -17.617943 1.1363293 5.3728914 0.6350271 -17.604712 3.8734477 -8.595007 8.24046 7.4364004 20.43346 28.750044 -3.6724079 -18.160019 8.062842 -11.606821 -12.991676 16.77161 -0.6913343 8.742657 18.248554 -10.055837 14.290894 12.124622 18.607664 -0.9119906 2.9466527 -3.984676 -1.3487878 28.703133 7.7203727 -17.18448 -20.187017 1.6353037 4.7546153 -8.895141 -3.4584043 12.751759 7.9104476 -6.057129 2.2710931 7.59077 12.985054 6.2186227 25.897205 -2.9798617 -3.1602757 0.53207 2.4037635 3.3334386 10.809983 7.015352 4.2341633 -12.429458 -1.2599479 6.0432568 4.7486415 7.2814116 -8.29904 0.6554458 -2.1537917 2.8454633 3.0185425 -10.002542 -1.7937231 6.6847773 -15.902408 -1.9207923 -1.1794665 -7.083941 -0.6220825 18.637945 -5.653316 -6.2257037 12.492441 -10.132296 7.0596504 -30.94753 1.2393082 -11.052089 -1.199583 -7.08352 9.949375 5.7495227 6.625395 -7.4452677 -10.786718 4.8255014 0.8812215 21.578968 -2.4879494 -10.888466 -2.0662029 -1.4151953 -2.1995518 6.63507 -7.030783 6.5873394 5.981627 2.0150037 -2.2325752 -5.151461 15.582543 8.852364 1.65562 1.5822103 1.8819507 3.7105367 -4.524138 11.31869 -13.471727 -11.393988 -8.540604 6.473306 -9.482259 -2.3002214 -9.584151 15.242633 0.26570386 3.0911803 -9.719844 13.153062 -6.474099 -9.350011 -4.7270575 5.516969 2.2877336 5.3221936 22.64339 -5.0541835 -9.449095 12.878669 -7.6077867 -5.876948 -1.7193568 -9.086599 -2.6102762 15.572102 7.932572 5.22775 -6.5274544 10.267373 8.891066 14.079129 6.278255 11.164774 -4.040636 11.29754 -11.37513 2.8739276 5.3404193 5.657152 9.52307	1-[(9Z)-hexadecenyl]--[(9Z)-tetradecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-30:2 in which the alkyl and acyl group specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-tetradecenoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-30:2. It derives from a myristoleic acid.
72551537	10.47444 30.476719 6.0285063 -14.713293 6.4311004 -31.62152 -10.339635 17.29178 -9.029308 22.544607 31.570866 -24.172443 3.9771848 9.629451 7.8455057 -12.003381 11.83238 9.309379 -48.492584 16.83664 -21.400854 -19.108969 -16.637238 -30.669605 -23.184866 16.337683 6.5231194 33.195576 -14.123106 -20.62888 1.4915394 -8.133484 -2.5982592 21.262487 37.488983 18.492235 1.3694773 34.446453 -1.6301081 11.589311 -10.101411 -14.623512 -8.706915 -9.313194 -31.863499 2.8894384 5.551462 3.7685406 -5.9526553 18.119328 32.152863 8.937253 22.592701 18.916452 22.75251 -15.395585 1.1334288 1.2365929 -6.802374 -19.446169 4.2778854 -27.971766 10.738335 35.328674 2.101989 0.17192361 7.4762444 1.0526586 11.084964 -9.752003 5.428605 2.9871705 -25.508162 14.324371 -2.1156185 8.64017 -20.16451 21.898064 11.421612 9.643365 -15.893518 -7.662949 3.7768724 24.771116 5.8959537 -4.298138 12.388359 6.0512104 33.23949 -22.762419 -0.5112688 4.0216193 19.676939 -1.4964292 -8.478451 -2.552076 12.255001 -1.4241437 9.769795 11.973229 17.592049 12.749637 -19.80644 -3.403336 -13.174219 6.8383055 0.9991775 3.9542615 14.587182 33.705727 -24.968166 0.11356502 -27.886988 -9.288063 13.180634 -0.7162436 -14.015138 13.446432 23.333778 27.302393 37.995586 1.3836617 -23.2967 0.9108421 24.165506 -48.422695 41.21815 35.09745 -11.027527 35.01092 28.887077 -11.963452 -23.528255 23.144968 38.226624 -7.616439 14.147706 1.3233982 43.451664 19.688494 -8.030301 -5.3343844 9.287273 23.107126 41.004856 -44.83254 -12.915531 41.554596 -35.701485 2.6260624 16.53637 -2.9530654 -36.951168 8.288258 -13.601002 9.855018 20.89179 34.497227 44.929962 -15.364506 -28.035633 8.994233 -25.402163 -17.806383 23.36451 -7.295025 33.55634 27.041622 -19.3456 7.0699844 7.1908593 22.89586 11.042758 -2.078686 0.78677523 -3.1134057 42.47705 13.244615 -15.729076 -14.776316 1.6244321 1.7653863 -12.911614 -2.2730436 26.994349 6.089404 -7.2016983 -6.688734 11.481754 10.490479 17.87594 28.14655 2.591502 -6.8516045 -1.1738126 16.183435 9.84649 3.8327131 6.9968677 2.364541 -9.625326 -8.2184105 16.037636 15.047159 9.699167 -7.275184 3.2854686 -10.947609 15.229169 8.92717 -1.2982485 7.8584857 12.286869 -11.228106 4.7336907 6.9611044 -5.9670935 -0.74928415 22.174562 -9.559208 -10.118111 5.4570665 -15.958921 13.256136 -42.94169 -2.645097 -18.748957 -1.146631 -6.7968836 8.737935 6.072573 15.133065 -9.720783 -13.334936 3.4265008 2.0206335 33.931602 -6.7215257 -15.349627 -12.187358 1.9765261 -3.519735 2.6489632 -9.426746 13.302344 6.8554535 -1.4794669 -9.927692 -10.349743 17.674091 26.972332 10.134961 3.3856518 4.75113 3.0599241 -0.15403761 18.147995 -26.353313 -19.879658 -10.50395 2.7802494 -16.62704 -9.216343 -9.5064745 11.35195 -1.8058592 17.733469 -5.722148 22.307596 -10.263135 -8.7225895 1.5104755 10.508906 0.50893575 18.763296 26.363712 -6.41805 -12.620693 13.719929 -6.1517735 -8.916268 1.1477613 -13.502783 3.2376158 24.082214 2.3217645 2.2433615 -12.150344 18.905912 5.841559 20.331945 -1.548527 22.394876 -7.1292453 9.120088 -21.329662 3.369595 9.200488 8.309516 10.761768	(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4-).
10210	-2.1935344 5.3747296 -2.5273893 -2.5162506 -0.13513923 -6.6522884 -5.113199 3.9460924 -2.4347923 0.9917812 1.8742337 -3.97038 0.1974744 3.215118 3.1399825 -2.0186992 2.028521 1.3882133 -6.1472654 4.186216 -3.5329618 -2.2940824 0.33750218 -6.910821 1.348994 -1.6620845 -0.9943667 3.6898167 -2.0378976 -5.286998 -1.8830564 -1.1444331 2.4561691 2.9963758 0.06396203 5.7535734 2.7364872 1.8991339 0.28192896 2.1946993 -3.4603407 3.591148 2.5653062 -3.9941356 -2.9525037 -1.4395214 5.233644 -1.7133445 -2.290165 2.3865654 6.721479 0.06062849 1.3930643 3.7945838 -2.0901184 -1.5177152 -3.0369883 -4.8649974 -3.1434653 0.13264894 -0.32860434 -0.77964354 -0.7440879 1.8011913 -3.2937477 3.8525326 -0.46393937 1.3405204 -2.0369146 3.608698 1.3607703 3.3784382 -2.4893825 -0.55881715 -1.7629614 -1.7729322 -4.813007 4.347595 5.4210796 6.9774513 1.5931568 -3.6220493 1.6437479 1.4016004 -1.583112 -2.0007873 -0.43335706 -1.8500527 4.855529 -0.8326475 -0.725759 -5.294946 -0.42268017 2.4101121 0.7215878 0.26755968 0.6836724 -2.036949 -6.6956887 -0.63548833 -3.157224 -2.8358293 -4.395269 -2.4768612 3.6795955 0.41353112 -1.138459 -3.62863 0.83905804 0.42545068 -0.228158 -3.725634 -3.745688 -2.1851535 4.351462 -2.7998343 3.5821896 2.4784107 1.2625059 5.090817 0.9784334 -1.0003004 -4.1423473 -1.4461733 6.491576 -3.4888048 4.2883525 4.6391406 0.18515953 -0.5078126 4.817053 1.791379 -7.30417 2.2699404 5.224668 3.471915 -2.9067736 -5.343103 2.285875 5.2206397 -1.5496444 -0.6126331 -1.8765965 2.8648384 8.729691 -7.0374846 -2.1332567 0.925908 -4.2518864 2.2470176 7.61373 -5.8550506 -9.500867 2.2227345 0.4966581 -0.34337458 4.3553987 -0.7520807 0.9205022 -6.657026 -1.7222865 -1.5366468 -3.1565368 -0.5634055 3.9420896 -3.5044868 9.455554 2.7890625 -4.2980957 -2.8956633 0.14626604 -1.8117375 6.048555 -0.69660497 3.2045212 -2.4235246 5.246975 1.6461625 -4.5089626 -0.27635756 7.6059833 -1.9462478 -6.212922 -0.7014207 2.9518769 0.9402666 -7.1060824 2.2152658 -1.6836119 -0.04515017 5.563579 -1.9128947 0.56667763 -1.874779 -6.145185 -3.1392992 3.8894916 -0.19853425 -0.8601903 -0.975759 -1.4246986 -7.0017095 0.12933196 4.007984 -0.24413182 0.8565555 3.1214733 -3.3475204 6.240604 3.1389203 -1.0035408 6.863752 1.4025728 1.1762338 6.831955 0.04886189 -3.748515 0.75736034 2.0074465 -3.5871327 0.98842657 -4.1247573 -6.834031 -1.4215815 -7.145242 0.9994516 4.1155725 0.32635397 1.0538167 -2.7522979 1.8415496 8.821389 0.51147914 -1.9001456 -1.561848 -0.14500839 -2.091422 -0.1695688 0.24223489 -0.96403027 -0.8444181 -4.2401185 -4.041822 1.8427566 -1.0679094 -5.752602 3.8722076 0.31911018 -4.9942393 1.6905947 3.8095055 4.5986423 2.751295 -2.1905894 -3.1846073 -0.30310246 4.234792 -4.0830927 1.876709 -5.9760895 -1.6289749 -2.9863918 -5.4114366 1.8078725 -5.576663 -2.5701697 0.078137256 1.0231586 0.6874677 2.4753432 2.2146366 -0.0017300993 2.4706254 9.19071 7.9365573 -3.4851644 1.9178629 3.4362924 -1.3455565 -1.136897 -5.9016843 -5.1945257 -2.1585925 5.2728724 2.373448 -2.8657513 3.821806 -1.0105886 3.3326895 -0.49887064 3.1384156 -0.0837428 4.682932 -2.605349 1.1555326 -4.2804255 2.391306 -0.1592505 1.9207828 5.682042	Diphenic acid is a dicarboxylic acid. It is a conjugate acid of a diphenate(1-). It derives from a hydride of a biphenyl.
9543872	6.941243 16.031946 5.28005 -12.988904 -3.2109816 -10.933731 -12.813753 3.498557 -18.083246 13.817821 24.827984 -11.796538 9.114308 0.41784316 2.0056872 -6.732091 9.733114 13.76352 -22.844076 3.223331 -1.8874023 -1.6447482 2.983621 -19.062227 -9.333632 9.814475 2.9739797 22.812334 -10.62884 -12.248919 1.1522108 -12.143873 -8.782221 8.250815 26.114216 14.305505 -2.1683192 20.613293 -0.32831782 11.424493 3.1518714 -19.288471 -4.5143905 -5.8625093 -17.848816 5.045722 -1.240694 5.9476094 -6.0725517 10.536681 17.47646 11.724498 15.011909 11.473759 6.2294807 -12.910638 -1.8854128 1.2176833 -0.08911649 -8.529475 -0.40132335 -20.150795 -1.3844081 25.939842 6.79516 3.2967532 4.192805 -1.7527146 11.62208 -16.950054 6.639076 -3.3109348 -9.6280985 5.3800225 -3.5917566 6.6658974 -6.990861 18.229813 8.949354 5.616583 -9.725592 1.6621957 4.6336555 21.276878 5.0933356 -0.8692489 -0.29129854 2.0416744 23.916029 -18.130121 5.4106193 6.651699 16.387188 -5.2971992 -3.876007 -2.4267735 0.88757247 1.4884764 6.5217557 8.729543 9.350993 3.7068 -11.247631 -2.7812126 -17.89383 11.183316 -0.023205392 1.1535101 9.02771 16.036236 -9.360071 3.1155674 -22.419706 -9.34111 -1.8000559 5.1614923 -16.004045 14.951961 14.077518 17.932331 28.391682 1.6357694 5.352182 0.63200784 18.0783 -38.688663 19.096405 28.315374 -7.6981754 22.2157 21.166298 -15.34466 -9.361636 7.404955 18.1836 -7.9243884 6.494852 1.7537026 24.552208 9.319429 -8.465717 0.3200739 4.9945107 8.455757 19.400728 -32.351143 -7.8178687 21.313564 -17.30565 -1.0398732 -0.59844875 -2.4099953 -20.013271 4.683347 -5.8072906 4.610804 2.6691082 18.930445 31.399399 -7.192806 -23.651867 10.411984 -4.323966 -11.71827 18.956608 2.3037145 7.160134 20.922058 -9.142981 13.830952 3.8487663 15.511251 -2.1748743 7.225622 -1.7821848 4.1453857 25.727848 7.2474313 -17.235168 -13.425374 0.7661388 5.1132345 -9.338606 1.2189934 15.025139 5.6015687 -6.5925584 -1.7901523 9.636975 14.345324 3.1205306 24.44746 1.5535339 -2.9844396 5.342891 9.244761 12.703316 10.35903 11.633918 6.340383 -3.1357384 3.1009383 5.6403356 1.3529 7.9073625 -10.645312 1.510717 -7.933202 4.519771 -2.5921295 -9.8390665 4.2290444 14.42029 -19.955732 5.8084607 -6.290321 0.6551077 -13.430087 15.691257 -8.622029 -8.407764 20.560581 -13.297361 9.449103 -35.140648 10.792238 -16.264277 -2.283877 -10.523655 10.993016 11.430798 4.383866 -3.6082978 -12.88878 6.153009 1.6422318 23.510307 -5.261064 -17.108011 -10.815692 -4.7859826 -2.5875676 5.073949 -5.13334 0.8851942 9.521727 -3.1931849 0.31389326 -8.379692 25.754263 17.564741 2.1087403 -2.8586376 2.0339615 9.680216 -11.413437 19.466034 -8.4599495 -17.030897 -10.308687 9.247937 -10.677318 -6.0439305 -8.839238 7.880603 3.1944427 10.928487 -8.364332 17.603342 -6.309688 -10.538311 -4.989221 -0.08516663 5.245287 -1.808621 28.644098 -3.3708358 0.040438056 17.238768 -9.327317 -13.875595 11.167499 -8.317671 2.8454194 16.414518 16.715122 3.8737402 -12.147849 14.241415 15.225941 11.289684 4.072221 12.587276 -2.6788795 10.652462 -5.419908 6.3866434 1.3446172 1.9375513 5.1593685	1,2-diarachidonoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which both the acyl groups are specified as arachidonoyl. It is a 1,2-diacyl-sn-glycerol and a diarachidonoylglycerol. It derives from an arachidonic acid.
11494158	1.7856413 4.113132 0.2044194 -4.1361103 1.2286984 -3.4574244 -8.339451 4.6116037 -5.1284747 6.155838 2.9707747 -6.4835033 3.6126657 -0.9296168 -1.2646465 -7.244195 2.3230202 6.3405423 -12.889093 1.3951598 -1.105055 -0.9875375 -3.148641 -12.8211155 -2.4852986 6.661091 -1.3634442 9.381064 -7.327901 -9.174419 -0.9954587 -2.6799974 -0.59996784 7.2214947 6.5127587 3.594258 -4.0195208 14.108615 -0.7083847 3.5683622 -2.693406 -7.0904393 1.838444 -2.4221592 -10.287283 -2.6148856 -0.043002516 0.9712244 -3.442498 3.6033757 8.829738 3.657361 6.2829113 7.4221926 0.054304898 -5.3294377 0.9801266 -3.288715 0.30033424 -3.6275434 -2.538413 -10.747617 -0.30981174 12.992853 5.1902876 1.7160578 -0.32385105 -2.2966306 2.8380358 0.21991646 2.075725 0.8220091 -4.0231767 5.013438 -5.2043543 0.082180664 -2.1492498 6.240776 2.7946892 5.7713094 -3.182924 -2.1658382 1.3213062 10.755517 -1.4652677 -1.2476332 3.5662086 2.6292458 11.107506 -5.068614 0.6148014 1.3501023 3.2669969 -1.2473726 0.33194938 -1.4375554 0.6758077 -2.379177 2.3956962 7.6757545 3.4938717 3.6765194 -4.4123983 -0.9638151 -7.4819007 6.646911 3.322265 -0.92638713 2.503691 7.71592 -3.9922423 4.318173 -8.591779 -5.12869 2.6170554 -0.086950384 -0.98589396 3.651874 3.9828951 10.543997 10.17213 0.26890343 -5.346436 -1.2285417 5.8762403 -12.811982 7.372201 8.6267395 1.6519868 5.745789 9.628979 -8.387764 -2.1055803 2.1185694 7.258069 -2.416954 2.3024554 0.9310051 10.110981 1.0485921 -5.3881674 1.9314146 5.5710654 4.530606 10.844676 -12.120816 -7.402445 9.70876 -9.663726 0.6878386 5.075801 -4.4628925 -6.1894484 3.069584 -3.2180252 3.6229515 2.4420376 10.372898 10.718059 0.10490266 -7.3947496 2.6112094 -3.363478 -5.9147696 7.1146874 -0.30395722 7.348315 9.129117 -2.2248926 3.711603 1.1086086 5.9709578 1.8245107 -2.5635445 0.35472208 -2.5299296 14.145759 1.2754395 -13.341466 -9.7497015 3.1561189 0.9780882 -4.467385 -0.76020443 6.889013 6.3958583 -5.576873 1.2592766 4.736689 7.378464 8.182295 8.490937 -4.9499016 -1.5884118 -2.6059356 0.8209911 1.9345477 7.4295845 7.7373614 -1.0672807 -5.798822 -2.965991 2.7660682 3.2812655 1.66546 -7.431735 0.07990299 -1.496306 2.8972054 -0.7485187 -4.0178294 5.13829 5.6359987 -8.401517 4.7888346 0.04872197 -6.697759 1.4370264 8.610282 -3.0793102 -1.5831187 1.8082317 -5.3753138 1.8401235 -15.749923 3.168767 -1.9424089 -1.144531 -4.682108 6.182264 -0.2310828 5.4582458 -3.5913734 -3.871477 -1.1088521 1.1940964 8.414089 1.7267052 -4.4647446 -1.2244568 1.7442132 -6.274012 0.52378213 -2.3534179 0.7230009 0.61647034 4.6304164 -3.7887619 -5.9272175 6.247766 5.3128586 0.53208774 1.7171328 1.9925764 0.609224 -2.1664748 8.198201 -8.762664 -6.1144247 -8.110512 1.186753 -5.135269 -2.1752746 -3.4257107 2.8610327 -1.9099853 1.8952048 -4.6777854 5.9012666 -2.1479247 -4.9017105 -2.8946342 3.3582294 9.295435 6.1485233 7.0877004 -2.7646194 2.5900776 3.8479085 -5.0344377 -7.9969053 -5.2124596 -4.9325495 -1.4905711 7.509134 3.5807266 1.2491856 -2.3663301 8.101826 4.682742 7.9923854 5.32969 8.800524 -0.006702736 4.6093273 -7.3726935 5.058728 1.070556 5.561843 7.2283177	19-(2-furyl)nonadeca-5,7-diynoic acid is an acetylenic fatty acid that is nonadeca-5,7-diynoic acid substituted by a furan-2-yl group at position 19. Isolated from Polyalthia evecta, it exhibits anti-HSV-1 and antiplasmodial activity. It has a role as a metabolite, an antiplasmodial drug and an anti-HSV-1 agent. It is a member of furans and an acetylenic fatty acid.
86289542	10.764351 25.58555 -0.1658307 -8.716767 1.4915929 -31.233618 -7.759661 13.392465 7.053274 20.867924 20.987398 -22.27599 -1.9396325 20.677355 7.8939705 -6.40631 15.505537 -3.9857552 -39.87917 21.295229 -28.439005 -24.786257 -28.438234 -16.521236 -25.224152 8.811601 4.1976085 33.282207 -7.528021 -19.285748 0.85486716 2.8916764 1.3405151 21.48091 29.120167 8.284078 1.7124366 20.33676 -5.517774 4.018773 -16.439886 2.497461 5.0249653 -9.211106 -19.837622 -4.478791 10.997858 -2.1792805 -4.4747686 15.030779 24.80748 -4.3441563 15.200431 9.398049 20.194548 0.8806259 4.4121284 4.6008 -9.188356 -12.636966 8.622284 -19.003447 8.39901 24.608665 -8.694591 -1.214837 9.271688 7.3626723 7.2317176 1.0486423 -4.363556 10.070522 -25.73872 7.543786 4.1739264 -3.3092532 -19.8341 18.575014 9.877483 11.571338 -10.981486 -10.108363 -1.9670309 17.00884 4.632972 -11.155123 17.404411 2.3768086 30.602663 -15.8009405 -0.34066075 -4.832679 3.0894754 5.5638943 -9.661785 7.127944 11.689073 -1.345655 0.9523451 1.94623 9.331158 -0.84788334 -20.358538 -1.6678327 4.6366563 0.24436712 -7.0856953 -7.8375325 -0.425428 29.812885 -26.970533 -3.5424051 -7.797259 -2.129374 19.613562 -8.259554 -4.0412087 0.848899 18.273613 20.750914 19.34006 2.7602267 -29.339397 -2.8662276 17.677134 -30.307943 38.20501 20.02131 -8.612584 27.632046 18.833525 3.1906056 -26.755428 19.144054 33.042297 2.7996192 13.131519 5.4848785 34.696262 21.957602 -8.322097 -4.098098 4.8854322 22.015413 25.299803 -26.662859 -12.337955 28.776993 -26.557283 3.5142944 11.050584 -4.187409 -30.167955 6.865344 -2.5510511 1.7709414 24.529064 23.518494 27.026756 -14.354536 -17.402191 3.6641283 -29.109816 -14.82784 -4.0126143 -14.366603 36.410202 11.594793 -19.356968 -5.564597 3.6497374 14.384003 12.965219 -3.9537764 -1.5191178 -11.748665 23.127832 18.34991 -5.9237866 -2.8331902 0.29196995 4.783944 -13.614089 -2.4557061 20.95251 3.1080873 -3.6382837 -2.4101057 5.8962955 2.8519058 22.929626 17.886024 9.744457 -12.991373 -3.4499507 8.338916 10.147454 -3.3231885 -1.1376461 0.17751974 -4.4907217 -10.488478 18.944973 22.585325 7.2882113 9.87877 6.361472 -4.3975883 13.977668 18.792276 4.354234 2.352345 -5.037138 -1.0162282 3.0923903 14.977552 -4.8124933 4.8641095 10.592621 0.18139027 1.5151272 -16.116987 -11.9746685 8.384037 -16.128263 -17.081503 -8.252818 3.1500978 0.4299922 3.4782934 -0.3956908 11.666167 -2.35133 -7.442125 3.4364793 5.10974 20.523497 -3.4468143 -2.0859342 -13.330636 -0.8867574 -1.1595255 -5.3530335 -2.4019477 5.2662306 -3.7248402 0.7191217 -4.4398437 -6.3838406 -6.8293486 17.486917 8.994047 3.7734487 4.000258 -4.768579 15.391254 9.290612 -22.245293 -2.4924273 1.5937867 -9.82205 -6.233893 -9.591879 -0.2280848 0.6413052 -7.049144 10.376099 0.74958414 12.920288 -7.589947 -1.5052552 3.3001475 7.6339426 4.58226 30.681078 2.1370847 -3.731926 -14.302897 -2.2562041 -6.6519628 -8.228711 -10.314578 -7.1083074 3.381778 13.771758 -17.668053 -11.896827 -7.4138327 17.433321 -2.2167146 15.4322 -4.5838532 25.528055 -7.3724585 -2.7004619 -27.819939 -1.0157496 5.0834637 6.5799108 11.208536	Delta(4)-dafachronoyl-CoA is a cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of Delta(4)-dafachronic acid. It derives from a Delta(4)-dafachronic acid. It is a conjugate acid of a Delta(4)-dafachronoyl-CoA(4-).
6438678	0.5312122 3.287719 -0.24762115 -4.9747367 -1.2823323 -5.6738405 -1.6361154 1.6517367 -3.2361739 1.4099166 6.7246027 -4.901362 2.935402 -1.2997329 -0.25841385 -2.6867268 0.9465883 -0.80067337 -7.574473 4.5817394 -2.5828693 -4.451201 -0.9451119 -5.3941393 -3.0789402 0.61375594 3.6127434 3.935387 -2.7770376 -4.734256 -0.26402652 -2.1272354 0.304963 4.6398706 3.7364979 3.7573218 -0.1286911 3.9845543 2.174703 4.50801 -1.4560513 1.2382934 -1.9466596 -2.178467 -2.8330362 -0.13937196 -0.85309345 -0.24513155 -2.203519 3.418201 4.453269 1.3741641 -0.88230586 2.3444834 1.965472 0.4514499 0.8555979 1.2398257 -0.0014562905 -2.3377342 -1.0440885 -1.0939704 2.423724 4.0715566 -3.2968297 2.430542 2.9296238 1.74736 2.0887177 0.119077854 2.667651 3.3655787 -5.029694 0.6028675 -3.212454 -1.3001711 -5.505941 2.6348586 1.6462709 6.079254 -5.1743045 -3.5449045 -1.7462687 4.1983533 3.62861 -3.119296 -4.041601 0.91157377 3.951316 -0.5383614 -1.3387154 0.56059396 0.4739498 4.5746737 -0.44778585 0.5971826 1.5048413 -2.175088 -2.2981021 0.49529144 3.4492483 -0.8182559 -2.8590233 -2.5738635 -0.7202055 0.17631954 -0.8446447 -3.1478279 -0.59365827 2.2755592 -1.9112955 -2.5695605 -5.40551 -0.81684095 2.2160466 -0.7064202 0.40113622 3.8288507 0.5093541 3.0727305 2.180522 -1.5378745 -1.2592304 -1.827707 1.7443043 -4.7117786 5.428159 4.0051713 -2.1050415 1.6661848 3.7130113 -1.2989523 -4.6053452 4.3997054 3.6131155 -0.46586934 -0.9319019 -0.32443428 7.882157 2.1336787 0.23874643 -0.3148816 -0.32000002 2.2725701 5.709479 -8.057447 -3.187426 4.4141808 -1.9519546 0.58470297 0.64025664 0.25005794 -3.1450863 2.3466067 0.5504133 0.95855594 3.2964652 2.9772704 4.0932484 -3.2524884 -5.653376 0.7752042 -0.048248604 -2.966066 2.8238814 -3.5680113 6.601501 5.029012 -3.5864344 -0.48160976 -0.6965829 4.590454 1.4787254 1.2457734 -0.0045436174 -0.597885 6.7002134 3.456232 -4.084459 -4.6304264 3.5410995 -2.542829 -5.0010443 1.0992804 3.0910046 1.3675686 -3.6347902 -0.07202799 0.5587142 1.6277778 3.4185355 3.490016 3.199808 -2.6973846 -0.49331704 2.0951295 4.951874 0.3055737 2.148422 -0.589624 -3.3930833 -0.3772251 1.4763249 2.6939056 -1.1135615 -2.113217 2.17044 0.45868745 3.0049465 1.4584597 -0.13219008 1.1794901 1.3555211 -1.7291243 2.9406202 0.8664232 -3.1383765 -1.1920099 2.5162776 1.2713926 0.5821207 4.1653533 -4.21618 3.1890178 -5.196537 2.444966 -1.5496161 2.420075 -2.8872528 2.4530728 0.62239015 4.437358 -3.680601 -3.1899958 0.14350113 0.2609985 1.7182589 -1.8162063 -2.4184356 -1.8699456 0.97999346 1.2825658 0.13400136 -1.1358819 0.41082516 -1.4889512 -1.8043659 -0.93387306 -2.3314958 1.6383235 3.6139448 2.0998392 -0.7695218 1.0557704 -2.0544536 -0.0023664385 3.4799092 -2.821134 1.2680646 -1.1450343 0.04062374 -4.3949633 -1.1964588 -1.0214322 0.12779939 1.7561411 4.351752 2.0677924 2.6824627 -2.4981952 -1.9349533 -1.168672 2.4672234 3.3735256 1.6449195 -0.20087424 -0.858974 0.5042535 0.3941569 -0.41091785 -6.0603228 1.1739892 -0.8996608 1.4019773 3.1455007 0.047065046 2.0140185 0.42221722 2.5199997 -0.55197686 5.1436443 -1.7583756 2.41033 -1.913313 -1.0042735 -4.1625237 0.63330275 0.2614489 2.7155035 3.5410025	N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid is a monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-L-alanine with the carboxy group of (2E)-4-methoxy-4-oxobut-2-enoic acid. It has a role as a metabolite. It is an enoate ester, a monocarboxylic acid amide and a methyl ester. It derives from a 3-amino-L-alanine.
9548624	-2.789297 0.16207623 1.7345773 1.5585821 -1.5332283 -12.833422 1.4652056 -0.13539034 5.292005 7.3497996 0.9515048 -5.187665 -3.5220594 6.2391973 5.8086367 -2.5151045 6.1424894 -5.376365 -17.225536 7.368611 -6.209499 -7.9504833 -4.6944685 -7.279535 -5.5817976 -0.09236278 1.7062554 7.916891 -5.442531 -4.4510326 -2.6015816 0.12896019 1.8443505 9.262064 8.763264 3.4813812 -3.356849 7.074508 0.064108714 1.9613128 -4.8737955 0.9314742 0.9410957 4.2743983 -4.766543 -0.7471536 4.526577 0.8427521 -2.0809157 13.311367 4.562229 0.78210354 9.352484 2.0248544 8.174151 4.4942174 -5.0889187 4.8807864 -1.0833172 -3.5176919 4.7769647 -8.612876 1.5863016 5.7046933 -5.3531184 -0.7979651 2.1514099 2.2445812 -0.67277133 -2.093853 2.0945969 2.895977 -5.940081 3.1046154 -0.3047035 -4.3231406 -11.434683 7.298217 1.649461 3.3429341 -2.7959418 -3.2472203 -1.4800694 4.8251514 1.8352846 -1.8431487 3.434183 3.424618 5.7816243 -1.2252401 -0.8166383 -1.0186762 -0.75156856 4.135368 0.90891546 -1.4463402 7.2000747 1.2040793 0.5037947 0.7142637 1.1526566 3.0000105 -6.9528785 1.3806779 5.202202 1.3960072 -2.8810468 3.1951275 3.6310394 5.1654496 -9.287583 2.0559921 -1.2483398 -4.9623733 4.082653 -3.4445438 -1.1527185 3.432894 4.1203146 8.035123 5.850373 1.7348647 -5.976886 -5.445906 3.5883334 -9.977052 10.782184 4.386003 -5.7277493 8.607304 2.2891011 0.003710553 -5.4062614 9.411072 8.657489 -0.024461381 3.4669614 -0.9594975 9.01393 6.4019475 -9.936542 -0.12462644 3.1823196 3.162908 17.515863 -5.1517453 -6.934978 9.036988 -7.9832706 2.1405284 5.69612 -3.6715071 -4.6639147 3.0935185 0.075634435 4.504076 6.781606 5.112074 12.5186205 -2.0314147 -9.763928 2.1480486 -7.162505 -0.122192204 1.2373099 -0.72100854 17.183298 6.4195175 -5.8936796 -1.6569455 6.7110896 9.134134 4.790411 0.11629396 -1.3756807 0.876891 11.669569 11.244485 -3.3906596 -1.9617119 -2.1034884 2.3532543 -4.852262 0.039437227 1.7855858 -0.3431731 0.3844512 -3.9777315 2.9887297 0.42081952 6.471416 4.841435 3.5169442 3.2973444 1.0755544 5.6557107 2.3282204 0.20486456 1.6413907 0.109188825 -2.2282171 -5.713366 6.3488536 7.618826 1.2132926 0.42271256 -1.7809752 -1.2865313 2.788487 4.491906 0.9500526 0.5159575 -3.8502166 -0.75421524 -0.715217 7.1182604 -3.0029984 0.94781506 3.0750012 -4.241573 -2.7014785 -2.2028434 -1.199375 5.441673 -6.6180778 -7.276204 -4.563901 4.18808 3.9335546 2.8192873 3.453946 4.8184757 1.5902865 2.7291274 -2.704446 0.24463227 7.243943 -0.5041973 -9.459373 -5.097117 -0.47115263 -2.3126035 1.038563 -2.0439441 3.070951 3.1356106 3.906365 -7.2143226 -3.7422113 -0.44950658 2.2372534 6.7764764 -1.1030757 3.6710746 0.46839386 3.4173746 0.88221747 -9.987331 -3.9674382 2.4127097 -2.218552 -2.8281293 -0.48869652 -2.5904531 -0.75869757 -4.5279984 5.637522 4.0013757 6.5112953 2.710365 -0.48037148 -2.800879 0.5650344 7.3707557 11.1226 3.9759164 -1.4615974 -2.6441052 3.7987547 -0.9989799 -5.7960625 -2.5352018 -4.320424 1.010516 9.914205 -7.508479 -0.5838009 -2.6368353 11.333601 6.192873 8.668347 -4.206323 12.829026 -2.736305 0.4346253 -9.151273 -0.59264207 2.5006087 8.95355 2.0046787	Glucoconringiin is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It derives from an isobutylglucosinolic acid. It is a conjugate acid of a glucoconringiin(1-).
132274128	-13.577498 37.62237 20.338947 -5.096428 0.18517686 -99.29188 10.598709 -2.011939 57.5559 21.64121 0.94250584 -24.527857 -45.205204 27.698896 23.945765 -12.307356 26.634264 -42.246387 -117.21816 57.59973 -29.361176 -78.5204 -57.00105 -27.110937 -43.683784 12.523797 16.592916 32.37331 7.020105 -33.25082 12.658957 -13.317345 13.624858 45.630775 82.25798 3.7423208 -25.191877 52.65824 10.4446745 1.6119862 -54.76246 23.306316 -5.8376136 4.531403 -17.323818 -0.18254417 -4.784223 35.79914 -9.516953 102.948715 39.094753 -15.01687 49.560856 11.096335 75.022064 2.5037723 -16.29311 51.93643 -18.151705 -12.2697935 25.153936 -38.0018 7.158619 32.592396 -32.72345 -0.79796326 26.291683 18.263428 -2.1708531 -36.315655 4.1746993 23.75657 -54.164177 20.765644 -0.22581273 -30.009356 -83.80272 55.529423 -3.0711877 14.455862 -49.798244 -38.09149 -26.118866 15.882261 29.937515 -15.121867 44.338375 15.536125 42.977165 -15.618877 -5.926793 -1.8919578 -1.2324955 20.972591 -9.794617 -18.564495 44.429424 12.168221 -3.261396 -19.06511 49.525555 -4.4948096 -69.46354 -6.379349 43.17728 18.244005 -9.566055 6.6730866 7.997159 29.101818 -36.498642 27.685135 15.424509 -9.385755 73.8051 -46.71734 -22.906446 28.020702 52.25923 40.03104 44.15488 17.602213 -57.863552 -18.648073 35.84544 -96.151115 80.27058 44.347847 -60.237267 41.880257 0.70528555 24.71886 -66.73851 82.6909 107.04974 19.625235 23.363636 -15.838455 83.43664 67.369934 -39.56418 -2.0143697 16.736914 24.597433 110.231735 -45.207863 -38.0404 82.076126 -60.451855 10.241323 39.995796 22.810856 -50.711143 20.760952 3.552181 29.250778 91.710846 52.6557 98.96985 -22.461306 -92.713615 1.8732932 -45.53497 -3.9177108 28.284937 -14.561836 138.60512 37.94323 -56.5005 1.7825555 39.3571 54.79139 43.608986 -13.460118 -17.108894 3.2944655 73.2316 68.02306 -18.292315 -11.969478 -51.350964 9.393587 -51.3552 5.495642 8.483093 -14.463816 12.672495 -37.750225 19.316954 -3.8336513 36.335983 27.862772 14.574209 29.816772 6.174328 37.36465 13.067476 6.4992423 12.429233 10.893868 1.2059872 -6.3410635 27.89003 66.70298 27.206709 -6.57422 -8.087559 0.67847097 -2.1881292 39.435898 13.514646 -13.834891 -37.171883 -18.639263 -22.66569 42.86211 -14.505104 -1.499549 27.710566 -27.875006 -9.3607 -0.47472855 -6.659263 49.325092 -25.699127 -45.405746 -48.596878 20.271244 18.626608 28.310694 1.0606124 13.529709 11.155999 4.605678 -7.784023 6.226 53.01403 -2.6571493 -71.53264 -34.631645 -12.514295 -5.402274 -2.2921038 -13.769501 42.99556 9.039708 5.83712 -35.269493 -15.09473 -8.430167 20.12282 17.50008 -29.737568 28.9912 29.888063 40.595856 2.2300858 -71.7502 -31.226295 17.710272 -33.832275 -33.725716 12.752537 -6.5942607 11.027214 -20.99992 35.85636 28.078398 51.395264 -14.724174 5.8852787 5.292772 4.7202163 5.9268556 76.6263 70.68861 -10.17125 -34.189133 35.686462 32.52254 0.92734736 -11.5089035 12.21645 2.4039543 49.965004 -44.356216 -29.253841 -17.418356 59.988087 14.953712 30.002838 -34.369713 90.068726 -10.468461 20.97647 -78.35345 -15.043149 -19.463032 43.489307 22.532318	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is a branched dodecasaccharide derivative comprising N-acetylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in human thyroglobulin. It is an amino oligosaccharide, a N-glycan derivative and a glucosamine oligosaccharide.
51351663	-0.9147942 1.8081816 -3.3917403 -1.3905742 -0.5406643 -3.1200776 -2.0757632 3.3403022 0.5951555 3.0355837 5.514363 -6.966273 -1.0568368 6.2024217 2.3722181 -3.4471343 3.3600948 -0.11442493 -9.220324 2.1609707 -3.4236531 -5.9642177 -2.4224412 -3.0022638 -0.75592995 0.10505612 -0.3520671 8.788471 -3.6728973 -5.138814 0.45885777 -2.4043763 0.21687639 5.7291822 2.4844332 3.6814919 -1.7332499 4.721271 -2.3423672 -1.9757613 -1.6264908 3.0597105 5.273062 -3.5909817 -4.0187345 -2.3015194 5.052006 -2.2350428 -0.5556778 5.2540226 4.582772 -0.8354026 4.7240024 3.7052944 -1.6991174 2.6768746 -4.0449986 -0.56232184 -2.6383638 -1.5565559 2.432512 -1.3461813 -1.675638 3.7284725 -3.5895307 -0.26053396 3.3192692 2.1459508 0.5632191 0.887326 -0.15023667 -1.7474941 -2.470976 0.0062158704 0.00038639456 -3.0297406 -4.1756544 7.827895 6.541906 6.9420047 1.1141709 -2.5524516 0.58489513 2.8406951 -0.7563534 -2.134179 -0.38960436 -1.3183565 8.120984 -3.1761649 -0.11733627 -2.0800905 -1.5467975 0.13107625 -1.4461889 2.8341842 4.2005534 -0.36402237 -4.0441213 0.75045085 -2.6772194 -4.201698 -6.272761 1.1652439 3.0744114 3.2519197 -1.6848247 -6.3783913 0.90904844 4.9858613 -7.2903104 0.38282308 -1.7017081 -3.4712756 5.2121964 -0.6142808 3.4749668 0.6418588 0.5083977 7.9172726 2.4890633 0.8026249 -4.606248 -3.6471071 6.9472017 -8.026215 7.965103 1.9997566 -0.595462 4.9932323 4.8317246 -1.4220737 -5.8326874 3.5806882 5.599357 2.565227 2.9498992 -0.37732908 4.1848555 6.2303934 -3.4510226 -0.792411 -2.2484784 1.7125671 8.16464 -5.0081363 -4.650107 5.2499804 -4.4529495 -1.8934233 3.813876 -3.9405086 -6.0802813 0.023062566 0.12697467 -0.43396506 3.5386283 1.294989 3.2066915 -3.9527004 -2.8409886 -0.4339935 -5.966522 -0.9089041 2.6251738 -1.3271276 8.617808 5.5204535 -6.956011 -3.6224413 3.4986143 3.4841607 4.6995773 -0.86303514 -1.5268462 -3.052686 4.7601395 4.408121 -3.2848527 -0.53969234 1.3593589 3.962721 -5.510276 -1.3545952 2.3725533 2.8716483 -4.891826 3.4582956 1.5429131 1.1636597 5.303231 2.6477845 1.0070457 -0.1261473 -0.51738274 -2.9236226 3.2567647 0.8583917 0.6052347 0.42878112 -2.5978549 -6.3890305 2.5873046 6.775346 1.5310153 2.0310235 1.3153902 -2.2185519 3.8959274 4.042529 -2.4910555 2.5928683 -0.317221 -2.1444016 2.9089918 1.3673687 -0.8974605 0.2633607 -1.3305546 -1.3893496 0.9309713 -6.145423 -8.022783 -0.115998566 -5.4464736 -3.2722697 2.9725943 0.039093066 2.0154412 0.799777 2.086451 8.736728 1.4991407 -2.6018968 -1.4477985 0.99169815 1.7482076 0.26531443 -3.4123695 -4.264066 -0.4776784 -2.6991465 -3.1958325 0.65479654 -2.527636 -2.1945965 4.822429 0.026592359 -4.895023 -0.8492302 1.2591544 4.5654926 2.3384044 0.45004064 -4.2519107 1.4142293 3.133917 -3.6033285 -0.5508466 -4.846377 -0.7085204 -3.0734563 -2.8230896 2.1743593 -2.762577 -2.5955238 -0.3236652 1.1298175 1.4563844 2.368433 1.9947612 -3.6196427 -0.13526556 6.539227 8.607533 -2.6791964 1.4041607 3.4112618 1.9058326 -1.938469 -8.9335985 -5.7166214 -3.4902265 6.2597947 5.2864237 -4.5276494 0.34244123 0.2143004 8.113211 2.1408963 4.721744 -2.0986755 9.043988 -1.5200431 0.05976567 -6.7957892 1.4516549 -0.23119336 1.7130363 5.292278	5,5-dimethyl-3-[2-(tosyloxy)ethyl]dihydro-2(3H)-furanone is a butan-4-olide having a 2-(tosyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.
4183249	1.889702 2.7266424 0.8364783 -1.1455395 -0.96665335 -3.843656 -0.251611 1.964159 1.261069 1.6680334 3.0783427 -1.2421097 -0.71408945 0.311668 -0.25647256 -2.0530121 0.18853676 -0.30639693 -3.1091907 1.1241179 -2.005933 -3.1612325 -2.8040736 -0.89664775 -2.592934 -0.47028384 0.04663255 1.8684049 -1.1060251 -1.9280922 -1.017645 -1.3680156 0.011347584 1.1969825 2.5366864 1.2594754 0.24181381 2.1826932 0.42591795 0.37355 -1.8562049 1.7893481 -0.49779025 -2.0867603 -1.7263596 1.2245517 1.4878478 -0.3034927 -0.99698955 -0.49088806 4.2893643 -1.5711147 1.8289521 1.6089932 2.936768 -1.0031396 -0.10224349 -1.4336101 -2.3802698 -1.1924042 1.1018877 -1.020127 0.711826 1.5516844 -0.2389563 1.8002774 1.4404317 -0.57263243 1.6309859 -0.48630133 0.637841 1.9540361 -3.3862052 0.13345914 -0.48159188 -0.615932 -4.080298 0.32603812 0.7461565 0.6084272 -1.1062236 -2.5200634 -1.4792887 -0.37893343 0.042107046 -0.7317946 2.4056675 1.5526196 2.109505 0.167277 -0.9623618 0.4561591 0.33723098 0.21692364 -2.4132903 0.794312 4.198086 -0.58074033 1.3047413 -0.73131174 2.50365 0.48720753 -1.8201847 -1.0985417 -2.44335 -1.0179101 -0.57203305 -2.2853134 1.88117 2.6193883 -2.1928024 -1.3535476 -0.97459316 0.5775812 3.1180382 1.0810475 0.2326971 -0.8655721 1.4523846 0.6476356 2.5305326 -0.51824456 -3.4869998 -0.08600211 0.5788756 -3.2364833 3.4930801 3.1499448 0.9388854 2.676021 1.4707134 0.65738606 -3.168825 2.2766745 2.8083367 0.91421413 3.0164442 0.17222963 4.2388573 1.8502016 0.15371266 -0.44939572 -1.6702561 1.7335124 3.1252294 -4.0199947 0.47158992 3.4798555 -1.1679765 0.42595083 1.0449834 1.2252567 -3.8099399 -1.4914849 1.2971077 1.0519129 2.2207453 2.4721327 2.8650763 -0.7317172 -2.5053422 1.6689761 -2.0393212 -1.9934739 0.55816615 -2.4831047 2.8557515 1.5841827 -4.5463834 0.80778885 2.3360012 3.570414 1.3982205 0.3693242 -0.87473404 -1.3411523 3.471176 2.785026 2.346194 -1.5472927 -0.57051957 0.6551481 -2.357095 -0.8057177 -0.57025516 -0.5558799 -0.73873645 0.5462614 0.6793808 0.3193843 1.4556172 3.6275961 1.5625414 0.024870796 -1.7231894 -0.55610543 2.620339 0.12044958 -1.9392412 -0.07325605 -3.674658 -1.1682347 1.8521665 3.3934715 0.7727543 0.9391308 0.83143234 1.6439158 2.8323982 3.1803815 -0.631062 -1.0007749 -0.68118876 -0.7555346 -0.55048287 0.03716828 -0.2855189 0.4492097 3.3647532 1.4937408 -1.2461013 0.14684135 -1.8561115 1.6162753 -1.4222298 -1.4761297 0.31412312 0.43764496 -1.2308415 -0.15035057 0.023514673 2.534778 -0.7615196 -0.30668923 0.37201008 0.11604227 2.0243735 -2.104141 -0.84853673 -0.78162116 1.3666886 1.0856082 -0.06382519 -1.4571044 1.9507515 -0.6053326 -0.024204092 1.4294734 0.69508374 -0.38185292 0.94001067 -0.039383296 -0.16727099 -0.28148818 0.027008131 0.88690555 -0.4358732 -1.4797459 0.2730659 -0.2678433 0.6949404 -0.6960927 0.7177559 -0.8950752 0.7558692 -0.08342908 -1.211678 0.051650718 0.8677824 -1.3625336 -0.09903408 0.9526115 2.8054647 -0.06420767 2.112321 0.65340316 0.34784824 -3.0919254 -0.1612657 1.2264236 0.4897715 -1.4710221 -2.1836925 -0.4793269 1.0114168 -1.7873605 1.4474814 -1.4684107 0.15963991 0.008283183 3.383823 0.56945574 1.1526748 -1.6274947 0.65074944 -2.1349523 -1.6291591 1.2416494 1.4153937 1.9259671	Acetyl phosphate(2-) is an acyl monophosphate(2-). It has a role as a bacterial metabolite. It is a conjugate base of an acetyl phosphate(1-).
49866746	2.928966 8.2957735 -1.31391 -1.7517929 1.3739924 -10.840596 -1.6311629 6.1748567 4.8279796 4.025283 4.511791 -7.051691 -2.3806107 8.649737 1.7412143 -1.6304802 4.1090884 -0.13442172 -15.787728 8.116203 -4.678298 -8.261841 -9.381066 -2.826578 -5.495829 0.6005602 -1.5827916 5.566529 -0.26968038 -4.925048 0.9769472 1.3845087 2.7389083 4.0121293 8.201641 1.2844505 0.7787069 4.700446 -0.14977738 -3.5407188 -4.9023466 2.7236774 -1.058612 -1.830466 -4.295697 1.269519 3.5327284 -0.35021013 -0.4293229 3.8267586 6.6294413 -1.8035753 3.8900762 4.683893 4.4687777 -1.1859804 -1.5682036 -1.3126773 -4.920605 -4.035444 2.7805579 -3.074821 3.058588 5.742409 -3.835619 0.24385342 0.86828554 2.1225777 0.9649186 1.4218957 1.2654234 1.2613623 -8.176384 2.1634207 -0.86250126 -0.54699 -6.5606747 6.321458 3.685141 3.377735 -3.0600538 -4.6663833 0.1458519 2.121291 -0.9058842 -1.4108152 7.5525475 2.138051 6.43214 -3.9518018 -2.5669017 -1.4339061 1.0233928 0.0896537 -3.3215632 1.4959294 5.7992473 -1.2167895 0.3735208 -0.8566291 3.7623243 -0.031683013 -9.002918 -1.7936368 2.874647 -0.7006279 2.423632 -0.9052227 1.5543194 5.6290035 -5.1887536 -1.1452574 -0.6399189 -0.26016116 8.900268 -3.6542525 -0.056165185 0.40386826 6.629522 4.3381305 6.7995634 -1.5210946 -12.281398 -0.19579828 5.549834 -6.9904895 10.431775 5.429049 -3.6814334 5.8974233 4.0619326 2.526883 -10.151936 8.722343 14.3957 1.93096 6.3616786 -0.46062574 8.075843 7.7870164 0.40175885 -1.4226533 0.00927484 4.034465 12.05313 -4.9032917 -3.6415956 11.610984 -8.244854 2.0330381 8.02493 0.58924776 -12.403615 -0.8203575 -2.8931384 3.962442 11.085237 7.1103296 5.9084234 -4.3439226 -5.297127 -1.8515326 -11.402476 -2.2093027 1.9004947 -6.7446895 15.909687 4.008768 -4.6249943 -2.5528824 3.8808007 1.57411 8.470645 -3.9797547 0.47517636 -1.1937549 8.63493 2.889294 2.362268 3.8085124 -1.4643435 -0.077884145 -2.1674225 -1.7865107 5.8824034 -1.5615616 0.9297215 -1.463157 1.026056 -2.2836232 6.621297 1.7947874 0.9123463 -0.7785711 -3.494075 4.6067424 -0.19333133 -2.987026 -2.419847 0.17296165 -1.3889774 -5.961933 5.042712 4.985607 3.3816476 1.2870662 0.37783906 -3.5026379 3.7404835 5.153576 2.5776453 3.5765278 -1.7578201 5.4393535 -0.3138417 4.323163 0.07032469 4.752537 1.5599067 -3.0245392 -1.6853399 -7.9157076 -3.1445322 4.035598 -5.5361667 -6.5697675 -2.421345 -2.8434634 2.1406476 -3.305516 1.5434462 4.646242 0.2205998 1.6380169 -2.6724014 0.43538642 6.1229467 -0.626511 -1.9428715 -2.9372485 0.81135964 -4.5716853 -4.3541026 -0.3207741 5.1688433 -0.8055657 0.83024424 -2.538789 -0.703652 -0.99287224 2.9603515 4.6788325 1.6952901 1.055677 -0.46970645 4.9561934 0.24624509 -10.986693 -0.916716 -0.9771214 -3.6327395 -2.5803351 -0.37519982 1.9417075 1.0367551 -2.5347922 3.3379264 0.96499527 1.1833116 0.21277472 2.1539948 3.64593 3.849501 -2.812449 10.235561 3.3555102 2.2845788 -6.696295 -0.72104764 1.4908149 2.1802273 -5.030236 -3.5758984 0.6561481 3.1629987 -7.9495273 0.025567763 -2.4073458 3.1398983 -1.9802499 1.3125861 -5.75029 8.953479 -3.2913866 0.50024 -6.931582 -2.015889 2.175069 2.2203486 3.3890157	5-iododeoxycytidine monophosphate is a 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-monophosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a 2'-deoxycytosine 5'-monophosphate.
54740347	0.31026244 11.967654 -8.71563 -4.0910707 -9.050673 -3.2363822 -7.303479 4.5661306 -0.74508226 3.069549 5.4409423 -13.312204 7.0468335 23.033808 1.3766121 -7.170348 12.277441 2.03917 -19.788464 4.741461 -4.985995 -9.7838745 -4.416032 -11.189424 -8.227409 1.0468992 2.0500894 15.8367815 -6.889455 -9.217785 -3.0811772 -3.9889264 4.659941 11.339311 10.395599 10.439397 -1.604422 7.5730824 -1.468798 1.9982872 2.659465 -5.0028467 -0.8906968 -14.352314 -4.0287514 -3.5081308 5.7330284 -2.177665 3.4018176 5.73685 10.2322445 -6.686909 8.129129 14.080496 2.5144312 -0.1169224 -2.551202 -9.207984 -5.9735656 0.31034118 -2.2437236 -2.0457892 -5.619219 11.71462 -2.0542965 1.2974352 2.9070468 11.327451 3.761027 -2.7989554 5.949059 4.0162606 -12.329067 -9.330953 -2.7621648 -5.2330194 -12.6615095 16.27774 16.697428 17.733706 0.8487581 -10.511843 5.361171 10.009519 -0.42799208 0.6256062 2.3931658 -2.0251224 11.392232 -10.286051 -8.55719 4.428966 5.9024734 -1.890928 -4.7709603 10.057777 3.6108727 2.1415005 -1.899362 0.2657061 3.37041 -17.112467 -17.481188 -6.2004704 4.8137326 2.2359753 7.0315976 -8.294579 1.5310463 4.4657936 -4.368518 -2.6995482 -15.00372 -7.75902 7.7401447 -4.2906675 5.1623936 -3.6623962 5.8910317 13.56942 10.380851 -1.7903132 -12.280993 -6.2975554 11.265367 -18.165226 17.86198 -0.34998205 0.7058446 10.154205 13.963312 -8.975905 -16.93104 3.7023616 21.062979 4.6136937 5.0968184 -1.2869865 18.718035 18.89327 -6.8894353 -5.185309 -7.030457 10.367173 12.601982 -9.652408 -4.0683985 9.116797 -12.719996 2.1617143 4.086017 0.4704622 -36.09541 2.0173776 -0.9996487 -6.940971 14.72401 8.6457205 7.316194 -14.800458 -9.50986 10.421554 -8.494651 -7.4654317 9.602636 -7.313644 11.320988 12.812108 -4.4581065 -1.3798084 -4.138915 5.968745 7.5235972 -4.3336835 -0.31698138 -5.6262336 7.9756637 8.430312 1.9264945 3.9997878 6.220124 -3.1915085 -6.9985876 -8.493435 7.772884 -14.37127 -15.320644 12.120051 6.872377 1.1784803 13.251808 12.216338 0.06231987 -2.422211 -7.2334204 0.9423769 6.6140976 -5.7438116 2.0002458 -0.6955505 -2.5412304 -11.780702 7.270237 9.50257 -4.071955 2.8646755 2.7180624 -6.4604077 8.893862 4.4982114 1.0809522 15.249012 9.742837 -3.5198262 12.296414 -2.3371463 2.31745 2.6952608 1.4190639 0.48485678 3.3841705 -12.080806 -9.179505 4.2177343 -19.44219 -4.6649966 11.05139 -11.171385 1.8303993 -10.855249 3.7890449 8.840424 4.530428 -10.52406 3.264174 -1.9155288 6.5626774 -3.3482008 4.944686 -1.1834071 4.913636 -9.0952425 -6.9655333 -2.604943 -0.2414751 -6.565262 6.410946 4.275692 -0.23982961 2.7639573 10.816196 5.443939 0.02451232 2.4164407 -1.4155931 0.6183964 12.442787 -11.64468 0.07479905 -12.222195 1.5372561 -12.039169 -12.858089 0.9716289 -14.314689 8.844992 2.5549543 0.03358595 4.759347 3.765671 -1.5883646 -1.9601107 6.9264746 14.612042 5.323273 -7.106437 8.066886 10.734577 1.4748626 -10.61239 -21.56045 -7.2807355 -12.688014 6.5661306 10.350434 -9.31698 -0.3238435 0.510811 14.494299 -2.908894 2.937722 2.0579095 16.424194 -3.4399173 2.0110116 -7.635054 6.548796 2.1301546 2.0204756 8.683512	Primary fluorescent chlorophyll catabolite(2-) is dianion of primary fluorescent chlorophyll catabolite. It is a conjugate base of a primary fluorescent chlorophyll catabolite.
122391349	3.3097417 7.53159 1.256471 -4.273083 -1.7541323 -6.6479454 -5.0943036 1.4796138 -8.1973095 8.011441 11.411095 -6.7399716 3.1992562 2.25738 2.6576056 -4.4907327 5.1473465 5.3189683 -13.146133 3.5105774 -0.9797586 -2.9319236 -1.4119227 -8.931383 -5.841629 6.5673738 1.7224368 11.880391 -3.5232499 -6.463958 0.24822241 -5.657432 -2.8020003 5.607478 14.400027 6.3897076 -1.3815209 10.328172 -0.28423664 4.748559 0.05893682 -7.2504854 -1.4696021 -1.3081316 -8.618715 2.2556682 -0.3297101 2.4738412 -2.6288953 6.6070304 8.378244 4.205506 7.9525213 6.220064 4.5413327 -5.510682 -2.3381824 1.0107546 0.056708157 -4.0385537 0.62550575 -9.782282 -1.4036068 12.384371 2.0615683 0.18630797 2.7002575 0.7945358 5.0208454 -10.673573 3.5681005 -1.7775695 -4.242699 2.0104213 0.15503687 2.2848744 -4.483399 9.317972 2.9003356 1.7975782 -4.147995 0.07001889 2.6012416 10.131082 2.4994237 -0.45102507 -0.365808 -0.26671228 9.512696 -9.319634 2.4067893 4.3482933 8.353347 -2.5186627 -2.7686493 -1.6744891 -0.10428058 1.281486 2.1790004 2.4040086 4.2074203 0.6366347 -6.6965036 -0.3660109 -6.1442943 6.5072393 -0.1985477 0.33367056 4.2905707 7.630465 -4.8107224 2.292266 -10.286466 -5.4648433 0.345034 1.1460915 -7.098393 7.302093 7.4722824 9.87084 13.6714115 1.3349662 1.4473329 0.2561919 10.042132 -20.419724 10.805444 13.058058 -6.213951 10.911167 9.872884 -7.2775507 -5.390181 4.257551 10.292932 -3.1329036 5.4487047 0.9840308 12.649694 5.761333 -3.1436577 -0.3054771 3.5158553 5.8346186 10.843106 -14.2310505 -4.5405135 11.520297 -9.414133 -1.1398056 0.4328553 -1.852471 -11.753376 1.9541689 -2.9047542 2.5771494 2.3847723 9.200154 15.735786 -4.286388 -13.10587 5.2379603 -2.6970766 -5.503142 9.214837 0.45189926 5.8749347 11.488968 -4.8311815 5.12515 1.1028522 7.3466907 0.80779433 3.1130621 -1.0328711 1.9456717 12.792721 4.1580634 -6.3910418 -3.7560565 -0.6261981 3.3510478 -5.60657 0.09529301 7.7286315 2.0475516 -3.4082391 -2.7456658 4.5058513 6.3628983 2.4049969 9.85153 0.47758207 -0.50383735 2.2885401 6.6808953 5.9236064 4.2326183 6.2389736 3.225191 -0.7645328 1.3387417 2.777189 2.2730684 4.5267825 -5.9453773 0.8161698 -5.535904 1.4754847 -2.0920308 -2.7548487 2.234153 6.3249135 -10.668439 3.6931245 -2.4037738 0.79093087 -6.854418 6.196544 -5.115725 -4.0802064 8.598238 -6.4238667 5.0825086 -15.978091 3.5659425 -9.643976 -1.414721 -4.8744097 5.7188253 5.239044 0.9645071 -1.0058256 -4.785926 2.0827248 0.75986 11.972567 -2.8440342 -9.739022 -6.749245 -2.9694867 -2.5100536 0.63468647 -2.3470054 0.47891366 4.1307406 -1.3464942 -1.2586527 -4.851442 10.640565 9.93679 2.0195737 -2.8019428 2.4907928 5.5708213 -3.4726787 9.847041 -4.463337 -10.665911 -6.0031776 3.0913465 -5.9417663 -3.6837683 -3.7974854 1.8884124 0.9499204 7.4790163 -4.371022 9.217856 -2.7839615 -6.1742587 -1.7233154 1.1274095 1.9054704 -0.103786275 13.992429 -1.0666598 0.34983176 7.7404757 -4.810065 -6.931037 5.911576 -1.9176828 1.5334834 7.2569265 5.8628902 -0.3408072 -4.8718853 9.068443 7.6658835 4.7767363 0.061961696 7.0560327 -0.8579012 4.7234745 -3.1484714 3.2200723 0.6038085 1.8395079 2.9246135	(7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 13,14-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate.
6419954	-1.5651358 2.230004 -2.8448129 -0.7261345 0.3085201 -5.5987983 -3.203416 1.9862847 -1.7777996 2.7777464 4.640403 -4.7925124 0.4604132 2.2232864 2.5204277 -3.767141 -0.42576468 -0.76331246 -7.5791054 2.820771 -4.0816917 -1.2628344 -0.42982316 -2.7000654 0.08821568 -1.2771626 -0.9387685 3.2311368 -3.023591 -3.6498563 -1.7147808 -1.2782844 1.6374674 4.60887 0.36356336 3.3917193 0.17789733 2.3983989 1.4786873 0.5961425 -0.9226285 1.8141105 1.1518273 -0.16724375 -3.3325298 -0.32458642 5.4686284 -3.1117368 -2.866999 2.5904286 4.150469 1.0567594 3.2187557 2.6423907 -0.65982604 1.6920297 -3.036457 -2.5752697 -3.3297305 -2.0595837 1.9320401 0.1025707 0.46901813 -0.088614225 -4.8575335 2.6049192 1.1156591 1.8688438 -1.0057964 2.327497 2.0048242 0.2647657 -2.8864143 0.14202587 -1.7178138 -1.8114126 -3.9697518 3.253753 6.00271 6.0016694 1.2590729 -3.4528713 -1.0881622 1.9570792 -0.8510209 -2.2192204 -1.1197973 1.2749475 4.22623 -0.14028877 -1.3276145 -4.187762 -2.1787226 2.0882893 -0.79355294 1.6393191 4.7210903 -2.8517585 -3.8515804 0.05227381 -1.9441158 -1.3272821 -4.310282 0.3585098 1.46835 -0.3775065 -0.19729836 -2.422552 1.6449025 1.4433192 -5.9289565 -0.6815904 -0.9618369 -2.4731376 3.6913853 0.40858853 3.4151258 0.97216 -1.1935071 5.2259526 1.8560942 -2.1249962 -3.7564757 -2.8879774 3.1694267 -2.0933907 5.4502616 2.5360346 0.03911531 2.2271228 3.7640758 0.34043494 -3.497627 2.3329961 2.8556235 0.0651741 1.4083585 -2.5286922 2.3533354 2.7950597 -1.5736924 -0.5591935 0.18778822 1.0109532 7.736723 -2.4331095 -3.261306 3.735962 -2.556142 -0.14789446 5.8822064 -4.2903733 -4.1439414 -0.734294 -1.1652952 0.52958244 3.3648057 -0.71545464 0.65520203 -2.5999634 -0.38048923 -1.285581 -3.9420166 0.2836294 3.283548 -3.7394264 7.1995792 3.3273797 -4.1886177 -1.921884 1.9027157 -0.48629415 4.246124 0.20824215 2.3976474 -0.7880812 4.9742746 1.9445074 -1.6789718 -1.2160345 2.8815315 1.5006602 -3.2916002 -1.4121358 1.8346486 2.4984713 -4.4028316 1.9175055 1.4874301 -0.54167604 6.279093 1.3972446 1.7253408 0.25952816 -2.7176337 -1.530436 3.7979202 -0.09164437 -0.10146716 -1.2335522 -1.5693126 -7.7779913 2.5874438 4.292726 0.8810023 2.0437138 1.3401837 -0.7635622 5.4396667 4.5183606 -2.9588933 5.069628 0.8862406 2.3525474 3.9242013 1.675557 -1.3764386 2.450755 -1.4422139 -1.3015645 0.43061185 -6.6342535 -5.35318 0.40025055 -3.839275 -1.4465859 2.9282482 -1.1795981 2.1941626 -0.5330275 2.2586534 8.331827 -0.17900087 0.47881868 -0.8083204 1.7505074 -0.105954155 0.5510315 -0.804876 -0.86870074 1.576137 -3.0948734 -2.479859 1.0017251 -2.6801367 -2.0794067 4.6245594 -0.76340085 -3.7334094 0.4412501 0.65042627 3.640213 3.7720299 1.5814399 -3.4332483 0.5354507 0.9434075 -2.4655976 1.3188399 -3.123969 0.4515639 -1.8776455 -1.0374917 3.194013 -2.0795474 -2.2555332 -0.5630661 2.5848677 0.9582522 3.6063464 1.5885447 -0.40020493 1.5313728 5.9431415 6.8348613 -3.8308592 2.8921254 2.6874309 1.6767241 -0.25445154 -4.216055 -4.829068 -2.245497 4.7190523 4.5808396 -4.4811645 3.289537 0.27448574 2.5957963 -0.029167756 5.5706687 -2.4867306 4.9624043 -3.0833235 0.25330192 -3.621463 -0.05446174 1.3282355 2.969527 0.5641088	Sulfacetamide sodium is an organic sodium salt that is the monohydrate form of sulfacetamide sodium. It has a role as an antimicrobial agent, an antiinfective agent and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is an organic sodium salt and a hydrate. It contains a member of sulfacetamide sodium anhydrous.
54730539	-0.6907628 2.8364758 -0.5640639 -1.1454096 -1.8875076 -4.3198223 -1.1121719 1.3628559 2.1770027 1.4124666 1.811162 -3.484286 -0.59264874 3.6911812 0.4733686 -1.7335112 1.860995 0.08130145 -5.625074 1.4890643 -0.8349826 -3.6766417 -2.6405215 -1.1529785 -1.2996322 -0.6974127 0.6752678 2.6937265 -0.7843896 -1.3970804 0.6772491 -2.2040665 1.2875115 1.7129993 2.7546434 1.6930978 -0.6231271 0.8972922 -0.31642285 0.18439183 -1.1069528 -0.04861155 -0.21922976 -2.1471305 0.08673595 -1.0856527 0.900332 0.3197492 -0.10873003 2.585799 2.5772598 -0.085708246 2.007724 1.9938247 0.48129106 0.2190347 -1.8142033 -1.100509 -0.14093232 -0.20748694 0.123548 -1.7113965 -1.8247788 0.12620342 -0.48283824 0.33592063 2.9414027 2.777945 -0.7211112 1.0860258 1.063217 -0.90596706 -0.84587187 0.012811527 0.004274671 -2.5172486 -2.6233764 4.310498 2.228457 2.646622 -0.46632573 -2.2281785 0.14582112 0.4068707 1.2021816 -0.77381706 1.5361481 0.31607378 3.6947153 -2.173244 -0.331759 0.0629902 -0.12401153 -0.8428778 -1.2239515 0.5320632 2.321789 0.95890987 -0.8427179 0.037005767 1.3341886 -2.400975 -4.7024393 -0.6602953 1.6177295 0.54023165 0.53092605 0.7285809 0.53452027 -0.89536893 -1.3209953 0.19492742 0.05183713 -1.291207 3.947863 -0.6154641 -1.4212693 -1.7342302 2.2977083 3.1941862 2.4722464 -0.19990154 -3.7219682 -0.903399 1.7858455 -3.462216 3.2518654 1.9855628 -1.2981783 2.1192715 1.4830263 0.42405933 -3.2027602 1.1556726 6.1500616 1.9359176 2.0287554 0.059753936 3.3808823 3.582117 -1.5357286 -0.61086667 -0.9457698 1.9509295 4.5995264 -2.507009 -1.7466815 3.0379095 -2.5170834 -0.37282062 2.8889523 -0.34516686 -7.009821 0.98589796 -0.4601139 0.23223907 5.089767 1.7750517 0.89838815 -1.5980113 -2.2802067 1.1102437 -1.4232693 -1.4540107 2.8334754 -1.2653465 6.726471 1.6390818 -2.2053406 -1.7638408 0.25162113 2.2731366 3.2980127 -2.0138073 -1.7482826 -0.1976452 3.1187508 2.6704426 0.61163527 1.5527158 -1.2290522 -0.78511035 -4.186396 -2.049466 -0.22783755 -1.764178 -0.24635153 1.3779655 1.9268212 -0.024348632 0.74519414 2.3638008 0.4631183 1.7548238 -2.3550494 1.0453763 2.4149604 -0.99926597 0.1257765 0.9619772 -1.0078093 -3.393204 0.75645787 4.194248 0.7405278 0.12797475 0.030828923 -2.232738 1.780384 1.1058272 0.570138 1.22187 0.19275841 -1.8497349 -0.18870136 0.25095564 0.2631577 0.52538896 0.9841656 -0.7953618 -0.19871569 -2.6101682 -1.1193334 2.3456376 -2.6196563 -1.9588498 0.6877699 -1.6514981 0.48123127 -1.188055 1.3780867 1.1810777 2.4444714 0.03942595 -0.25187826 -1.1388 1.0946037 -0.27420515 -0.89659816 -1.9703317 -1.0978686 -3.427296 -3.059074 -0.21705821 2.4491553 -0.88493633 0.816576 0.1982844 -0.6136407 -0.6953161 2.7561712 2.5419261 -0.988865 1.6351352 0.5452523 0.045219705 1.5843654 -3.362328 -0.5185063 -1.0492166 -0.23043045 -3.623743 -0.06947297 0.17055921 -1.382023 -0.31631982 1.8257368 1.1221607 1.3259262 0.824244 1.417707 -0.08336969 0.46503592 2.8774593 3.1496735 2.4696178 2.0660677 0.6318547 0.86114365 0.07230225 -3.6265197 -0.9659669 -1.5374254 2.027554 4.0055933 -2.9215946 -1.974129 0.14581242 4.3184714 1.5205669 0.88552153 -0.060044095 4.3143167 -0.8222982 1.7510475 -4.138557 1.7439047 -1.0745106 1.4056207 3.031359	Dehydro-D-arabinono-1,4-lactone(1-) is an organic anion that is the conjugate base of dehydro-D-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dehydro-D-arabinono-1,4-lactone.
15942884	-0.88741744 7.5012164 1.5818697 -4.1914105 -4.7358494 -9.612671 -2.6492074 2.5460045 -2.364366 2.0147924 4.1915145 -7.4646664 -2.0429745 0.15254462 -1.2822764 -1.5369762 -1.8312101 -1.9810331 -10.718706 4.592711 -7.176149 -7.8702216 -2.5109048 -6.006329 -3.1302755 3.63545 2.7680643 3.9634132 -2.0584087 -8.273125 0.02814719 -5.5046206 -1.4099437 4.5922046 5.3563566 3.8671243 -2.5651407 4.870705 -2.3794281 5.6656876 -4.829898 -0.6865579 -0.9247573 -1.457631 -4.7849693 2.2956042 -0.33929864 3.428671 -3.5252316 5.435414 6.564474 1.6564124 2.4292486 2.6778998 4.1687846 0.9817925 3.6898484 2.0390956 -1.7918389 -2.784577 0.6875929 -5.906042 5.3889294 5.03957 -3.2805843 1.3827868 5.168504 1.180704 -2.2066262 0.7432495 2.3565423 6.03109 -5.431943 -0.0980812 -4.412487 -0.8356064 -4.0467596 1.0417372 0.83085865 3.8925688 -5.275187 -5.4005594 -0.020435497 2.8122358 4.063719 -5.6567564 3.0244205 4.0204496 5.59705 0.9743519 -1.0994349 -3.1509213 -0.76136225 2.6530204 1.2897823 5.0488358 1.1487129 0.42729104 -4.2007923 -0.036984973 5.1022367 0.13160276 -3.9536028 -5.4903636 0.10269035 -4.8506775 -3.9892046 4.6337724 -0.59003294 1.2129588 -1.814937 -4.0650597 -5.157121 -0.25076345 4.0975504 -1.668675 -1.2950653 3.0018842 3.4256587 4.294403 2.0321875 1.5265943 -6.8682313 -0.34932017 0.2163607 -2.4819736 5.837218 8.78621 -2.8718743 0.8554845 4.8377156 2.6616344 -5.283133 3.4402273 6.208885 -1.9547769 -1.9555298 -1.0298618 11.031385 -0.6424086 -2.3661447 -1.2616357 -0.29129577 4.9727545 8.87877 -8.2029915 -0.61015666 4.283305 -0.79856175 1.4012504 1.4909275 -0.00831721 -8.154019 1.2105955 1.8448904 2.6453104 6.368325 4.553975 5.8179855 -2.2117975 -5.766374 0.6436974 -1.7112633 -4.022003 1.8611759 -2.458929 9.38214 0.14629069 -1.7925558 3.8300288 -0.72225416 6.0904317 3.1210024 -1.7768593 -2.3027334 1.1108733 9.006313 8.169183 -3.0745609 -8.644922 -0.340411 -2.1017008 -6.772158 2.1906364 2.6498835 -0.18621057 -1.5360799 0.73761785 4.9329834 3.666138 4.7249527 6.4197164 1.7316898 -1.721411 -0.12897545 3.1233435 3.1431627 2.4214246 0.20911407 -2.582963 -2.57324 1.0938206 3.56052 2.6736138 3.746546 -1.2852952 -0.31449494 0.11346921 3.5057218 1.6903808 5.168367 -0.7961299 0.24811092 2.1336563 0.3797391 2.491478 -4.297169 0.19276254 5.2318287 -1.5595565 -0.29284057 1.7795577 -0.672088 4.1529684 -8.034089 0.0133527145 -2.6618953 2.7469168 -4.7723255 4.466803 1.1519988 4.045727 -2.8125746 -0.46527067 4.075539 -3.7379336 3.330325 -0.39739877 -4.140827 -2.8166132 1.1652284 -0.7402826 0.91202354 -1.9505397 6.5730267 -0.50846255 -3.016416 -0.76109725 -2.6571581 1.9071583 5.795162 3.24671 -0.13622843 5.1698084 -0.18054244 -0.68408984 3.4414172 -3.4796336 -0.66325325 1.6630583 2.1094942 -4.611386 0.053786196 -1.4425355 0.5418525 2.0319645 2.9103816 0.77221143 5.6618466 -4.3825216 0.634192 0.29005423 -2.5129588 1.1716247 7.378185 4.20566 -0.7797405 -4.0982018 -0.27550843 -0.27450222 -1.7037318 0.9223961 0.67984706 0.8014615 8.023994 -1.6342192 -1.7706878 2.0802794 4.510304 1.3108722 5.766213 -1.2492237 6.5107913 -7.4769907 -0.93496925 -7.4432 -2.3019652 0.9822795 4.1912436 3.0222518	Neuraminate is a member of the class of neuraminates obtained by deprotonation of the carboxy group of keto-neuraminic acid. It is a conjugate base of a keto-neuraminic acid.
6998031	-1.0301478 3.5659225 -1.1537898 -5.100761 -2.3482366 -6.9069753 0.34071282 2.5078042 -2.3071775 0.0895776 2.446165 -6.5831923 0.025258273 -1.9457074 -1.7911274 -3.051261 -0.8559111 -1.2321627 -6.986001 3.8532968 -5.378312 -5.244379 -2.0444512 -5.119195 -2.9148574 1.6610463 2.5877411 2.068473 -2.84134 -4.9727116 0.38861948 -2.366995 1.318827 5.8790903 2.7657137 4.660708 -1.442625 3.491969 0.28884643 6.931156 -2.3498137 0.75387186 -1.9942659 -1.2627306 -6.6044765 0.72793627 0.07702466 2.017227 -2.5897422 4.5040655 4.215988 2.0708678 -0.025179014 3.9972453 3.3738065 0.52236485 2.9990828 1.4923631 0.23842484 -2.670178 -0.391464 -4.975965 5.1704755 5.014307 -4.6195674 2.916543 4.5409718 2.4535222 -0.13795908 1.1429381 1.4913291 4.9268804 -5.095485 -0.8735431 -2.6375313 -0.9573342 -3.6126914 0.45327848 0.7616205 5.0296817 -5.3722897 -3.400623 -1.5461481 4.329488 3.4916897 -3.5675173 -0.50864244 3.7615442 4.6028695 -0.19319886 -1.4220709 -0.42838353 -0.7021704 3.7020764 -0.4581195 2.4444394 0.7949654 -0.5490358 -3.2382603 0.9936096 2.543512 0.6034433 -3.2266533 -3.531822 -0.37039846 -2.2425408 -3.7191615 1.0586246 -1.2706608 2.8816953 -2.7443044 -3.5160646 -4.781766 0.3631049 0.74372053 -1.4551067 1.2957015 4.3103623 1.939688 4.540106 1.1262987 0.45839244 -4.375623 -0.75307083 1.8759884 -3.8806052 6.774354 6.767916 -2.1371238 0.20423077 6.3150973 1.3442413 -4.390155 3.011267 5.560225 -1.4290375 -1.7952449 0.39497542 10.308266 -0.40370154 -1.3290801 -1.2886298 0.5311345 4.5463467 6.8185 -8.440226 -2.541429 3.4652057 -3.2975183 0.37725735 1.1471071 -1.1377581 -5.661135 2.712971 0.608237 0.5706285 5.762532 3.6236014 5.1291294 -2.5008914 -6.262141 0.536023 -1.6172429 -3.9742794 1.1555477 -4.949185 8.768294 2.8099809 -2.8307207 0.610774 -1.381488 4.257827 2.1690164 0.737962 -1.5492877 -1.6709416 9.280401 6.7172446 -6.288825 -7.9523706 3.4133258 -2.346816 -5.268457 2.757323 5.1080594 3.1165106 -2.3289225 0.42207527 3.1704504 3.9318895 5.27259 4.91846 2.2357047 -4.2099633 -1.0986668 0.8421591 3.4928024 2.6466877 1.4271358 -2.0275772 -3.884249 -0.40962192 1.4670056 3.542139 -0.6609963 -1.5450214 3.875292 1.6054274 3.700679 2.8258395 2.7801197 0.67136514 0.051911093 -0.43874744 3.0599186 2.163607 -5.1345606 -0.63831246 4.3804703 0.25203478 -0.9614232 2.5547783 -3.4999862 3.5511384 -7.4117165 0.32381248 -2.9485743 3.206619 -5.123611 3.872657 0.5331342 3.0196238 -5.2341876 -2.5574286 2.5246108 1.1969604 3.1116376 -0.20947099 -2.1040277 -0.9477667 0.8013741 0.8323596 -0.4528985 -0.14454466 2.098832 -3.5369408 -1.3580787 -1.430889 -3.9516459 0.67481697 5.9329805 1.5949191 -1.7688388 3.0733192 -1.8984773 0.23918024 5.197433 -2.4384408 1.1468351 0.21378005 0.59099203 -4.949243 -1.0479932 0.66051966 0.9217179 1.4800357 3.7374868 1.3819628 4.4854307 -3.7832515 -1.3852826 0.2042616 1.9396486 2.6608458 5.0736837 0.41710034 -1.3756214 -0.37587398 -2.1645749 -1.4094901 -4.2329206 0.9850085 1.4332533 1.7419397 5.0424943 -1.2662243 -0.15756309 1.4505821 3.5883598 -0.9974045 7.917966 -2.4595063 4.5035233 -3.946417 -2.408428 -6.4070883 -0.24473047 -0.16555387 4.269778 2.590593	Glu-Thr is a dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-threonine.
50908214	5.822183 4.2321663 -3.0571074 -1.0767471 -5.8529086 -2.23728 -4.7190766 -0.95922285 3.5173445 9.514796 11.539056 -9.179784 -3.1228905 13.977006 3.9595525 -2.084933 15.663306 -2.1159904 -11.072885 3.9278674 -5.1794176 -14.192516 -8.61606 3.331615 -8.220401 2.130808 -2.3281085 17.219479 0.28795415 -9.446018 1.8803605 2.0370643 -1.7010816 6.758511 11.245926 0.09097326 -0.9916543 5.2387342 -5.9570336 -1.5310448 -5.6879973 4.6957965 16.405111 -6.8261395 -3.0054877 -2.598534 2.4571724 -2.4037209 -1.7683355 3.6805577 6.8876047 -6.2366014 6.321182 0.6329767 0.26221222 11.909042 -0.9804365 6.469927 -1.7018772 -0.8423771 10.258754 -7.166332 -4.260132 12.083143 -4.850518 -4.3436995 5.4419584 6.617249 2.4230397 -3.6312773 -8.963761 -0.31652853 -8.540858 -1.9094524 7.2213583 -5.961212 1.8314525 11.875977 5.010119 6.5977564 -2.2300205 -2.4117496 -1.338519 9.91796 2.631918 -7.6187735 3.8186436 -6.5543256 12.474581 -5.286988 6.2237787 -2.6120515 -4.8082733 0.8970334 -1.9569157 7.7939577 -1.0719845 4.608425 -7.28216 -4.215044 -1.0553709 -13.787898 -7.7320166 2.1403568 8.272719 6.9330916 -7.0112944 -12.123237 -6.1387143 10.525444 -11.332144 4.80843 4.2397017 -1.1281972 8.698265 -4.6584854 0.62959564 -4.742434 6.2596602 10.224444 3.3862135 3.8956149 -4.730297 -3.0114892 11.531761 -13.5530615 11.138391 3.1790583 -3.8320887 10.741163 3.363447 0.9261241 -10.077032 1.2981805 10.057848 5.8095446 5.9776115 5.0598454 8.988832 9.497613 -6.7547245 -0.84958655 0.5883468 6.247264 1.1985842 -5.7767076 -8.828721 4.6725106 -3.961648 -3.1915123 -5.1759167 -4.8425574 -9.261474 3.0648627 4.6225967 -3.0912569 5.000973 3.3203545 6.925025 -5.5030456 -3.0841546 3.586662 -7.7610297 -5.2791533 -13.041438 -0.95833874 10.806141 2.9501126 -8.348785 -5.649245 0.6655948 6.870554 0.3618202 0.8324656 -3.1284852 -5.319292 -3.3601582 6.9460335 -2.3088827 4.0097623 -3.5764503 6.4615912 -9.6820965 -2.1007366 6.4825544 0.85269725 -9.140929 5.2320094 3.2794466 2.67871 8.888268 5.847691 5.136416 -7.5811524 5.6799965 0.7442628 10.243505 -0.8997592 1.4961464 3.8230948 2.820563 0.041543663 5.177804 10.423754 4.027275 6.810202 7.54129 -2.5345418 2.6887884 6.0487847 -0.72944486 0.86972594 -6.0746484 -9.541203 5.0411115 0.5198406 0.32449767 -2.7523732 -1.176125 3.691433 8.086158 -9.039084 -6.0220084 -2.0279467 1.0036749 -10.359272 -1.5594764 0.6952338 1.5432746 6.6749477 -1.1869969 2.4562526 5.6667633 -4.9286838 1.208319 3.3601885 4.602603 -0.39258158 -2.0287616 -13.149351 -6.2830076 -0.57263696 -8.416189 3.4019501 -9.1767845 -3.7779052 -0.23645607 8.501866 -5.4213076 -7.7257257 2.8058798 2.8543785 -3.0203404 1.8961387 -1.3846947 10.725577 7.3791213 -3.1249619 3.0765324 -1.0656598 -8.585145 2.2702053 -7.5343432 2.1723166 -6.440565 -7.235011 1.533741 -3.090465 5.6274853 -2.7550156 1.5992296 -3.0250955 -5.005622 11.861464 9.150829 -2.748101 -1.7800554 3.8132877 -3.5566573 -9.401528 -14.128427 -5.5066676 -0.04739505 3.5686367 0.46584356 -6.725562 -14.955389 2.1406698 12.500431 5.6427097 4.5710187 -1.7331883 15.9918 3.465402 -5.4257545 -13.066241 3.6333916 -4.060509 0.85270524 8.105363	Aglaiabbreviatin A is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a butenolide and a cyclic terpene ketone.
135398696	-2.6891503 9.674856 -2.340254 -7.2441955 4.763479 -8.871185 -11.0377035 7.137923 -8.003195 4.268176 6.7873344 -8.189111 3.0718162 9.988561 6.053015 -5.401529 2.00855 2.060941 -11.418092 5.2232885 -8.187681 -2.046353 -1.3991994 -10.696385 0.8717394 -0.5759908 -0.7635271 8.261637 -4.211604 -6.1063256 -2.5772114 -1.1109251 4.372078 2.7141488 -1.2670333 6.3815866 5.1422625 3.104776 1.1499289 0.25562477 -4.417671 2.862243 3.2343073 -4.5689154 -6.7288027 -5.0110235 10.882821 -4.399145 -1.7461941 5.752654 9.237212 1.721626 5.019228 5.4149714 -3.2807093 -2.4352462 -3.4758992 -8.164449 -7.5003023 0.23340629 -2.1780648 -0.25499332 -0.1141502 1.840199 -1.2530537 3.8497396 -3.5883512 -0.7045077 -2.751367 5.449718 -0.8634689 4.0296464 -4.746838 1.5881736 -3.4890575 -0.4651703 -5.9073267 8.071794 6.3332205 9.511464 3.2677596 -5.315484 3.4195054 0.33808154 -3.7517052 -0.31682116 3.4810166 -3.7430515 9.637162 -3.9194212 -2.9024847 -10.620558 -0.17713548 1.0280566 2.2584577 0.7390083 -0.8289193 0.03822375 -10.529356 0.30863625 -4.0521026 -4.559206 -7.547514 -5.1078253 5.921265 0.98345125 1.5110593 -6.515761 2.6527624 2.6274571 -5.463275 -6.7284837 -8.690101 -4.67034 8.375134 -6.8086348 8.053624 2.3225124 1.8655882 9.186142 3.3241558 -2.3749886 -9.677108 -1.726702 14.257477 -9.517361 8.299115 9.0327 2.0616922 0.87946993 9.675827 0.70196164 -9.732508 3.1643593 9.227904 4.5365734 -5.2551064 -9.062225 3.510621 6.337834 -2.7105825 -0.4164024 -0.1493535 8.522352 14.326261 -10.44435 -1.8733699 1.7504648 -12.296968 3.3244445 16.140928 -8.459591 -17.737719 2.2289891 -4.6792974 -0.7980708 4.7420197 0.812965 3.3506224 -12.7872305 -2.4456854 -1.1193916 -7.162659 -5.0006647 8.431667 -4.6159306 15.855674 4.0392756 -2.0468922 -4.7566786 -1.8356407 -3.6432292 10.941267 -1.9656644 5.988713 -6.704529 6.347992 -1.8249309 -9.572445 -1.5454963 12.987429 -1.3231521 -6.4865384 -1.9367814 8.431402 1.2332454 -9.956331 4.4553356 -4.1229978 0.5102656 13.995215 -3.4864502 -2.1600063 -5.3386183 -8.272592 -3.672363 2.0653725 0.57658917 -0.60973793 -3.0308137 1.4812154 -15.259209 2.395154 4.0468464 -0.5644575 2.119985 0.7897347 -2.1976748 11.157979 5.4024415 -1.1293926 11.929532 5.2583966 4.3265033 7.57824 4.121146 -6.06841 4.4243994 -1.4376708 -5.096714 3.7876775 -15.185881 -10.16044 -4.2670927 -12.281563 2.6118715 11.946119 -5.631661 0.12649146 -5.3892803 -0.52456295 12.344853 2.9635804 -5.3471174 -3.283137 1.5041765 -2.4687002 0.23766366 3.6130016 -0.23849334 1.4131342 -7.8634186 -5.3896747 -0.58759505 0.17214555 -4.3052554 5.5843515 -0.95974576 -6.1220565 4.236555 3.412918 9.191089 5.7659626 -2.5916688 -7.0748534 0.4291081 7.758067 -7.452778 -0.029682793 -11.248029 -2.142618 -5.503665 -10.40278 6.4209223 -9.745879 -1.8472838 -4.6192403 2.7093093 1.4166604 7.20024 2.2294824 -0.66068834 3.6041412 12.844332 15.922659 -7.939796 5.3008513 7.5970607 0.054416373 -0.4506051 -9.369351 -11.480952 -5.9250007 9.975029 6.5938644 -3.7082226 8.224171 -1.3835992 7.5189457 -3.1918702 4.490059 2.0211549 7.8768325 -3.470768 3.0345902 -5.6766934 4.232615 1.8088955 -0.25568688 5.32159	Oxidized Renilla luciferin is an aromatic amide obtained by formal condensation of the carboxy group of phenylacetic acid with the exocyclic amino group of 4-(5-amino-6-benzylpyrazin-2-yl)phenol. It has a role as a member of oxidized luciferins. It is a member of pyrazines, a member of phenols and an aromatic amide. It derives from a Renilla luciferin. It is a conjugate acid of an oxidized Renilla luciferin(1-).
5460953	-0.35800976 2.9670196 -0.14457652 -2.9936757 -0.12637994 -5.0220337 -3.0563042 2.1722858 -3.4564216 1.536144 3.19759 -3.425535 0.42712528 1.1588914 -0.11823486 -2.38094 -1.2232883 0.16138583 -4.330845 2.240504 -4.5736303 -1.902833 -1.7944758 -3.5958307 0.007134162 0.7148211 -0.19683003 1.914756 -1.2819357 -3.5130858 -1.5188292 -2.4850113 1.2215992 0.43432814 0.25712138 1.7596834 1.1575704 1.3785223 0.3299998 3.269847 -2.566038 0.041803993 1.4207566 -1.2322123 -3.2101433 -0.66835403 2.1682765 -0.7869556 -2.2598495 1.4155325 4.3819556 0.7868409 0.56956947 1.8369038 -0.30872148 -0.75460386 0.19497928 -2.6439507 -2.90249 0.05559974 -0.90843207 -0.4403373 1.1409057 1.7365123 -1.2725388 2.947949 -0.13264064 -0.079378664 -0.61800563 1.1948498 0.081195265 3.0807855 -2.652423 -0.20020287 -2.241624 -0.28823546 -1.1092327 1.4187417 0.24586722 3.7710485 -0.5651285 -2.2416985 0.51995385 0.20970234 -0.32432815 -1.2217 1.5887023 0.50406265 1.9704446 0.43723786 -0.5541644 -2.2785408 -1.2244298 0.74740165 -0.88890564 0.9041494 -0.26381788 -0.16594514 -4.51201 -0.14106897 0.30197287 -0.17323133 -2.071967 -2.346376 0.4381346 -0.56614083 1.1785746 -2.2042267 0.5976756 0.13025978 -0.7099606 -3.4802988 -3.3214436 -0.703735 2.8564377 -1.6036254 3.7789521 0.6032373 1.489285 2.248781 0.7151771 -1.036135 -3.6804955 -0.2933829 3.3585842 -3.2260826 2.1571124 4.4959774 1.3857946 -1.392152 4.938959 0.4349405 -3.3991625 1.4906627 3.0048664 1.3272959 -1.4729108 -2.8121338 2.1756508 0.083279796 -0.49320802 0.3545937 0.7201535 3.312083 6.60162 -4.1064515 -0.080049776 1.3592621 -2.4915078 1.4118742 4.686292 -2.5948136 -5.8928294 0.14807269 -0.7754007 0.70416516 2.6411185 0.50793546 0.8931409 -3.0063396 -1.977456 0.20786552 -1.4204996 -3.2305987 2.2513888 -3.3575494 6.252579 1.5787104 -1.379015 -0.8007108 -0.914318 0.24663563 2.5485313 -0.27904165 1.684049 -2.737284 4.792013 0.42976275 -4.165625 -4.1842446 5.6731296 -0.12594754 -3.6778362 -0.32433623 2.900237 1.1363633 -3.8414202 1.1988814 -0.011338711 1.0384668 4.7396245 1.1296382 0.28774753 -2.8902655 -3.78711 0.031593427 1.0755861 1.3527129 -0.1482173 -1.6632766 -2.129949 -4.6142964 0.81582403 1.3781316 0.70177865 -0.16846934 1.8965526 -0.5560851 3.6293366 2.1436105 -0.30546623 2.7266104 0.3290133 1.2544471 2.428364 0.81782055 -3.46843 0.8699799 0.6338395 -1.0058365 0.5865131 -2.9276612 -3.193075 -0.31820178 -5.803067 0.41291738 1.9814538 -1.3934824 -2.1688366 0.009815313 0.29950985 5.414938 -0.2626222 -1.6038623 0.04542911 -0.05823881 0.03277351 -0.81824803 1.1430541 -0.10208964 1.129761 -1.7523135 -1.3078895 -0.1937963 0.15082711 -2.5580616 0.46670392 0.06969827 -2.900969 1.558906 1.702865 3.9359853 0.5946764 0.32787108 -2.7157934 0.7164862 3.3260555 -3.492034 0.9930017 -2.3668787 -0.3625198 -1.9845833 -1.7944463 1.0871353 -1.6309808 -0.33344102 -0.028867066 1.175818 2.029044 1.299217 -0.470661 -0.2259496 2.205879 4.632503 5.739201 -2.4270473 2.2890475 2.2980237 -1.5895202 -1.0709751 -3.6298838 -4.2376866 -3.48369 2.9568396 3.5546536 -1.3569076 2.9759536 0.0770523 2.6202111 -0.8940607 4.5308933 0.9697726 3.0069487 -2.150249 0.19065133 -2.6223726 0.35350457 0.78811496 1.1791221 2.2537036	D-phenylalaninate is the D-enantiomer of phenylalaninate. It is a conjugate base of a D-phenylalanine. It is an enantiomer of a L-phenylalaninate.
10648	2.1963885 5.471439 -3.0633128 0.039887153 -1.5657982 -0.27578688 -5.1033645 0.45921737 -3.8056078 1.7201002 3.0867302 -2.4744418 0.249821 5.1072 1.1085534 1.493144 3.7406144 2.0126004 -2.530827 3.5011637 -4.325425 1.0363202 -2.484275 -3.1881077 -1.8084011 1.5828313 -1.4591287 5.9219694 0.13434334 -1.0643475 0.44484794 0.84497625 3.2463565 3.3727977 2.3466737 -0.06498562 1.6875402 -0.015324602 -0.0041224733 -1.4111929 -3.4280984 0.7393765 3.276492 -1.4333807 0.34174463 -2.0006976 4.340733 -3.7695289 -1.8726399 0.3260473 2.7058299 -1.2153499 1.5343219 0.64179087 -0.794402 2.3374987 -1.0825509 -0.2576902 -4.162393 0.36859268 0.49509278 -0.1627352 -1.0543009 3.2608395 0.03105582 0.5274559 -1.3589103 2.5451128 -0.25017843 -0.4715748 -1.001313 3.8327935 -1.2538241 -2.5231493 1.8595197 -2.441978 -1.848016 5.9987426 6.0922074 3.7585363 0.35676312 -2.44101 0.77093077 3.4749877 0.34718755 -3.5424216 1.8704238 -3.8211393 8.676619 -3.4419048 0.79225945 -4.4839773 -2.2968683 0.7139547 -2.1220226 3.996139 -2.5966082 -1.6370071 -3.3841171 -0.2256161 0.21472336 -6.3049 -5.395218 -2.0132804 5.5574503 0.5449656 -1.6830978 -2.8990848 -1.4165924 3.5963974 -1.5715954 -1.6095278 0.02287957 -1.2301074 5.736703 -4.886773 1.1470045 0.093587354 2.461399 4.3754563 -0.35110784 0.33453748 -4.521247 -1.4000896 6.970671 -5.170885 5.6999507 2.8255725 0.25676197 3.791576 2.6656883 0.72499585 -7.7480087 2.7467926 6.432358 2.5417306 1.4934497 -2.3538134 0.7776825 4.451658 -1.4213884 -0.8224865 1.5840068 4.8281183 1.9835498 -1.7711053 -2.9880955 3.2110481 -3.5319972 2.0800388 1.6945763 -2.0135005 -6.476533 0.21473278 -1.0842673 -2.5340533 4.033552 -0.33177614 0.0561391 -5.020641 -1.1922082 -0.48738408 -6.7088003 -1.3315476 -0.93294305 -3.3409925 5.6588817 2.196482 -0.49895293 -3.22116 -3.9476895 -2.6330333 3.8610168 -1.7994765 1.6776012 -1.8148886 -1.8318045 1.7526655 -2.4620748 2.6499038 3.7746503 0.31474882 -3.203452 -0.7405493 4.585507 -1.0990579 -2.2100294 1.3135083 -1.5652988 0.4537626 5.442327 0.60581815 1.8634279 -2.9924023 -4.268253 -0.5915472 2.515082 -1.4745814 -0.16318995 0.55429506 4.6748095 -5.000711 3.0859194 2.825535 2.1834502 2.944729 0.39603955 -1.3538289 1.2077985 3.922248 0.021823809 4.517593 1.8725914 0.7876816 6.036449 1.3158424 0.25274184 -1.8407328 -2.9591959 0.09583968 5.561002 -7.650505 -3.1383243 -3.435886 -3.4315038 -2.4354813 3.594759 -3.8048694 0.44598353 -1.3626893 -1.0012102 2.524448 3.6227853 -0.8392628 0.06828851 2.1666517 -1.4322075 2.367958 1.6340508 -1.4450265 -0.7072894 -7.1502256 -5.3226542 1.8917251 -3.8359282 -2.3526382 3.9013782 1.9406556 -2.7803144 0.48378706 2.0529675 4.2838936 4.2214117 0.7805507 -3.114707 1.8937184 4.4924774 -5.217923 0.7410739 -4.0855713 -4.3609056 0.1599714 -4.4452395 2.1137211 -7.8491077 -2.9938755 -1.9710255 -0.62081635 2.9103591 4.2391443 0.2837142 -0.4545595 -0.33613077 5.1627755 6.3022614 -5.804513 0.5954174 1.1641126 -2.8135245 -2.8496168 -6.657518 -5.959111 -3.500092 3.6517408 2.1682801 -5.0507174 -0.78440356 -1.4564753 3.431108 -0.20727068 -0.12290643 -1.0277307 5.175936 -0.73549396 1.1910753 -3.5896945 1.8740784 -1.4981557 -0.6400641 2.7376323	Tetrahydrozoline hydrochloride is the hydrochloride salt of tetryzoline. It is used as a nasal decongestant. It has a role as a sympathomimetic agent, a vasoconstrictor agent and a nasal decongestant. It contains a tetryzoline(1+).
11235450	2.7879753 5.8963566 -2.5908918 -2.757902 -6.522746 -7.1899533 -6.237707 -1.3694854 3.0355837 6.8834147 8.679868 -5.008049 -0.75941944 10.206307 2.532418 -1.3479964 12.258619 -1.4682916 -12.897867 5.4567223 -1.9651182 -10.375 -6.1279154 -1.820035 -6.0044155 -1.8093226 -0.0807696 13.994105 -1.2780108 -6.5213366 0.9309238 -1.149304 -0.25017935 6.862352 8.911519 0.8790348 -2.0329223 6.2810073 -2.3860002 -1.1452549 -3.7726781 6.705314 8.604711 -6.691473 -0.17607537 -5.750947 2.0189946 -2.2193663 -0.6998811 5.8561163 8.115023 -6.3132443 5.4803114 2.2819357 2.475662 7.079079 -3.4310515 1.6166743 -4.188776 -0.4914158 3.6334145 -3.4391737 -5.0374274 11.42677 -4.980297 -1.5652162 4.8890386 5.319209 2.7653203 -0.86033654 -3.6012669 3.9964051 -7.0087814 0.12838456 2.8855698 -4.308624 -7.7631254 11.402236 5.3140335 8.288667 -4.0593076 -3.6929128 -1.2687621 7.604008 2.0226138 -6.646962 0.043093354 -4.083482 12.911886 -5.8820057 1.3711292 -1.8478465 -2.4898398 3.3352804 -3.4472547 4.287965 2.0254383 2.44372 -3.2388663 -4.2100163 1.2134395 -12.059068 -8.629146 -1.8615369 6.8776307 4.920594 -4.3742347 -12.356977 -3.4692433 7.855853 -6.9404616 0.5532865 0.30762994 -2.4398925 9.177093 -5.0787196 0.3728572 -0.4721112 4.0257053 7.1314187 2.3699107 1.7501686 -2.9810157 -2.7739885 8.923284 -13.761951 11.490523 3.7724457 -2.4266226 9.353781 3.6165242 1.4797515 -9.798737 5.821005 11.767694 5.112218 3.0237029 3.4716728 8.690494 11.635053 -4.860321 -1.3698394 -3.1671004 3.703991 5.4025145 -8.107154 -6.7958746 5.118184 -5.3950677 -0.88638324 -0.7630683 -1.2900553 -10.031366 2.1999934 2.6145558 -0.76522195 5.8613286 3.8797946 6.219044 -7.332329 -8.868364 2.0491972 -4.6968365 -4.694707 -5.766826 -1.8608537 13.850581 7.1742253 -11.312433 -2.6439874 2.0974905 6.891309 2.1893682 2.6739342 -2.5869136 -3.7981477 2.348349 8.951081 -2.5106244 2.2132058 -0.34999663 2.439418 -10.798087 -0.7417572 2.715366 -1.3526556 -8.548084 3.514146 1.506913 1.7543494 6.4505873 3.8115916 4.31634 -3.7936094 2.7147617 -0.8038003 10.346333 -0.43585563 1.0884553 3.6885219 0.64588946 -1.5375136 3.455386 9.685366 3.215992 4.1722975 4.8616176 0.8438115 4.540734 6.0959516 -0.22341964 0.0012691319 -3.342416 -7.636809 4.0385447 2.9894414 -0.43659672 -1.989825 0.0034230947 3.1710339 3.9404995 -5.618511 -5.2459416 0.867024 -3.4489772 -4.6132097 1.1534317 1.9087805 1.2412516 2.2953885 3.8983808 4.8763447 2.4645092 -2.9601443 -0.7238127 3.7884343 1.6796134 0.21767929 -4.084674 -8.196291 -2.0410433 -0.5512185 -6.355151 2.2746074 -5.113818 -4.438624 1.6109138 4.2271385 -3.4208176 -4.723975 2.9389846 1.7550837 -2.4050434 -1.041395 -0.7627933 4.9925666 3.4744663 -4.3180957 2.6027174 -0.33371574 -5.2149186 -1.8049278 -4.739115 1.7138023 -6.8653526 -3.7756267 -1.3153825 0.04116185 3.540397 -1.1620787 1.355854 -4.2214065 -0.4299205 11.454053 7.6808405 -2.4024804 -0.25407732 2.112071 -1.8189013 -3.9435873 -14.249931 -4.697646 -3.1179802 4.9098134 1.9660897 -6.3054776 -5.2864532 -1.0429518 10.573774 3.9530978 4.998001 -1.7196428 14.471341 0.8281251 -2.447024 -11.222961 2.8191886 -3.4529777 2.127932 7.575468	Caesalpinin F is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol, a tetracyclic diterpenoid and a methyl ester.
9875401	1.6426436 8.061805 -6.527023 -3.4910634 1.2651687 -4.4679823 -9.919067 5.6329045 -3.6217852 2.4298766 6.9909487 -7.667313 -0.9950404 8.600022 -0.46046185 -2.8494456 5.7155848 3.089091 -8.43646 6.5392447 -6.8403544 -1.8140429 -6.1057444 -7.9247427 -1.9977318 -2.2256835 0.28765026 9.463691 -3.1492445 -4.7668066 1.1892363 -2.5500875 4.635052 7.498898 2.0274549 4.7284784 4.3254857 2.7963998 -1.7952458 -1.0345826 -4.429716 1.6972742 5.3253446 -0.8819922 -3.982218 -3.512144 9.696494 -7.8962393 -1.4840605 0.029472105 7.8083706 1.0539594 5.0472937 3.1045382 -4.1232796 0.7215617 -2.9772253 -4.68153 -5.25953 -1.69942 2.7046535 -1.0025288 -1.166445 4.9255877 -2.4108784 2.8546388 1.8610517 3.6228828 -0.9197749 2.8634815 0.20732665 0.63899344 -0.3117443 0.14957993 -0.52338797 -3.1036026 -2.8251247 9.856535 10.744246 8.4296875 -2.0137074 -7.509342 2.5130315 4.7418714 0.6214707 -5.880394 1.2297271 -0.07719809 13.903793 -6.78686 -2.7818263 -4.9304156 -1.9557871 2.359215 -5.3929152 3.691025 -1.892805 -2.712544 -5.8392363 2.9984891 -0.5686779 -5.681719 -8.793113 -2.2450624 6.340441 2.4142246 -0.32233298 -4.1077065 -1.8769159 6.8331943 -4.1363826 -3.5976408 -3.89662 -2.580446 9.538008 -4.842718 0.97119164 1.8408473 2.185286 7.0775414 1.174869 -3.512922 -7.376112 -1.300903 7.4892793 -8.678313 10.779509 7.0061383 0.7154288 6.2076383 5.8312497 -0.5311365 -11.645423 7.389757 10.925385 1.7232887 2.5609112 -1.3648233 2.9549718 6.4316225 0.44704264 -1.2035875 2.8553574 5.42099 8.885538 -4.7739506 -5.272991 10.318741 -7.208031 -1.3465964 8.474635 -4.7556667 -6.7679176 1.125517 -2.948983 -2.623174 5.6549664 1.2703158 1.0045693 -6.874791 -3.4008148 -2.4039285 -11.483527 -3.50359 3.2711208 -7.9452596 16.405909 6.243871 -6.2858934 -5.147387 -2.7825131 -2.0514805 10.526669 -2.0833893 2.651829 -3.9259548 3.0215175 1.6332767 -6.3714375 3.001241 6.8453054 0.94358546 -6.5175304 -1.8115358 4.731435 1.1868194 -4.4940104 3.9437046 -0.622136 0.6072298 11.4357605 -1.9240556 1.7571309 -1.1803262 -6.0468626 -0.82421815 3.5728614 -1.8076984 0.3207827 1.2347784 1.7629486 -10.155552 0.8063838 5.536044 2.166133 4.2196865 2.4865925 -4.206725 5.388584 3.818052 0.7640893 4.435279 4.351586 2.263189 5.7262216 2.4122994 -1.9824653 -2.5078344 -6.4357047 -0.9870658 6.9349556 -11.519632 -8.047053 -5.0823064 -7.3556376 -1.6108737 5.218301 -5.8824177 -0.058596067 -3.1575637 1.3588659 5.942363 3.742751 -0.4240228 -0.8129733 1.9422745 -1.4998918 3.218972 0.31253678 0.09798188 1.3643101 -12.156905 -8.910708 1.694387 -2.1291473 -3.7982929 7.2233953 2.3643868 -9.156472 0.86591154 9.259344 8.241979 7.6591125 -0.19956198 -8.166458 1.0410441 6.6530547 -5.560514 -0.007892922 -8.787429 -1.2142413 -3.2665017 -6.8044004 4.301434 -8.118268 -3.515306 -3.4214013 1.2850873 4.273325 6.492155 2.3487248 -2.4944012 1.1437573 7.61141 13.515315 -7.419036 1.1490098 3.2502239 -6.039926 -1.1854321 -12.985964 -6.8547826 -5.8786635 8.432679 4.543268 -3.796046 -0.15429926 -1.2060992 4.522889 -1.0808336 3.0692818 -1.5080447 11.106898 -5.0342517 3.8296301 -9.476752 2.9044971 0.9951875 -1.0797043 5.1323595	Rivaroxaban is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-chlorothiophene-2-carboxylic acid with the amino group of 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one. An anticoagulant used for prophylaxis of venous thromboembolism in patients with knee or hip replacement surgery. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a member of thiophenes, an organochlorine compound, an oxazolidinone, a member of morpholines, a lactam, an aromatic amide and a monocarboxylic acid amide.
56927828	4.7047005 6.4637966 -0.52919126 0.12979743 -0.6987546 -6.019789 1.4742389 3.7407794 4.4786725 5.0711308 6.8955803 -4.0364275 -2.6000574 6.7203 1.7178018 -0.54805505 7.7495646 -0.94668394 -9.400071 5.928503 -4.664574 -8.539219 -7.4395094 0.5660211 -6.987445 0.9889024 -0.57778704 9.001564 -1.5745265 -4.1971126 -0.035918802 2.8952947 -0.7059416 4.1892276 8.583021 0.33390635 0.7645122 4.5768547 -3.2935762 -2.7886755 -4.9260426 4.4704566 3.7405844 -4.9876547 -5.395144 0.43346804 2.0448234 -1.1708627 -0.13339454 1.2269132 6.421929 -4.764901 4.222264 1.5742748 5.013813 2.653565 -1.7574342 2.9619393 -4.870217 -3.5363047 4.8512726 -4.238226 2.1325214 11.466796 -2.749139 -1.277404 1.7630813 1.8078711 3.3755445 -1.3346761 -2.9905984 2.2894611 -9.667323 2.555999 3.5014043 -0.5672041 -4.905098 6.271564 2.145754 2.8171608 -1.257582 -1.5751592 -1.2841163 3.4067228 -1.6278334 -2.7591407 5.1992974 -1.7714515 7.9656115 -3.4416208 1.5071238 -1.0671195 -0.13759314 0.13227838 -3.0698166 3.145982 4.754113 -0.1252459 1.3339139 -1.9817256 4.4341717 -2.071272 -5.339996 -0.47785097 1.7693527 1.782598 -2.758233 -5.0914526 0.22966081 8.073752 -8.011177 0.9535831 0.91469765 -0.71325207 6.2704754 -2.6992683 -1.0803244 -2.3271835 4.182007 4.6945877 4.140378 3.035108 -9.0136385 0.8288203 5.0437274 -8.513342 9.05005 3.498831 -2.2079957 7.532134 2.2877076 2.3169875 -7.1188946 4.788864 8.726881 0.9729321 7.2212477 1.994069 8.173453 6.7379646 -1.9796586 -0.23345372 -1.0094641 3.2770042 5.5524063 -6.1562786 -4.6190763 8.532697 -6.09247 0.6540419 1.8739283 0.057892233 -8.440446 -0.089900866 1.4771774 1.662167 5.594137 6.90436 7.450025 -3.7033339 -3.7914038 1.6208789 -8.8326435 -1.0750405 -4.7473245 -1.714072 10.631416 2.4602637 -7.0599575 -2.9484563 4.634554 6.5273657 2.1658714 -0.5100771 -2.8604136 -2.81254 5.001504 4.967359 2.2062707 2.2427328 -3.8944445 2.1516747 -4.3521824 -0.6625235 4.1641493 0.75792897 -0.8589428 -0.96206105 0.9475924 -0.8058619 4.8564873 5.5326104 3.4351225 -4.663364 1.9846153 2.6988657 4.9245796 -1.1987402 -2.5303946 1.2114984 -1.9858261 0.13162826 5.81632 6.407446 4.3746796 4.136174 2.0863922 0.7127883 3.7155435 6.7133393 1.2347101 -0.56513304 -4.7884808 -2.6766536 0.30438894 1.0267764 0.12348306 0.9955672 4.2546873 1.4030944 -1.1536299 -4.1536913 -2.1745162 1.9396982 -0.6775278 -6.843051 -2.8524268 1.6102916 0.7798315 2.4719152 0.63943744 3.0982964 -0.0642807 -0.43923843 -1.3371841 0.5684804 4.784834 -2.4464507 -3.2675033 -6.0887785 -1.3691807 1.7317281 -1.6836584 0.27467415 0.32659027 -2.2910058 -2.5818286 1.1959791 -0.095334575 -4.0117717 0.91930735 0.33045912 -0.5094306 -0.16293184 0.75439763 5.4511366 0.49052525 -5.6108556 0.24043465 1.6483936 -3.71642 0.45313588 -2.7038937 -0.7267573 0.7441343 -3.9934509 2.273564 -1.9527726 2.4040654 -3.1168232 0.30617124 1.1047307 1.5274493 -1.2749312 6.919668 2.632425 -2.281182 -4.762114 -1.6315045 -1.6878542 -0.902857 -4.665407 -3.0519147 0.052515373 0.3447767 -6.5473933 -3.5910106 -1.4972285 4.575981 0.58673954 2.8297522 -4.564442 7.1352024 0.19464348 -2.2135427 -6.884263 -2.035424 1.2977408 3.0163472 4.541321	(-)-bornyl diphosphate is a monoterpenyl phosphate that is the O-diphospho derivative of (-)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (-)-borneol. It is a conjugate acid of a (-)-bornyl diphosphate(3-). It is an enantiomer of a (+)-bornyl diphosphate.
90659804	3.2655346 18.965893 10.126577 -15.088677 4.4987693 -33.255253 -4.7358484 9.313227 2.6933715 11.854612 11.341134 -20.441908 -8.580305 4.637055 4.6578474 -11.162651 5.004445 1.9945841 -48.07857 12.71747 -16.373571 -23.57629 -12.45875 -30.431599 -17.809464 18.368584 4.625059 23.495705 -9.232769 -16.684927 5.319282 -11.383276 1.2824414 21.4665 36.599422 11.393063 -14.763481 37.040863 -2.488962 12.863846 -16.93475 -15.5455885 -4.2915034 -1.8282741 -21.612566 1.4106383 -6.1059203 14.853974 -3.2557244 37.362717 21.582748 4.968224 23.91513 10.712171 26.451523 -13.393695 -2.3179693 10.199543 -2.5652816 -9.758612 1.1185006 -29.82052 2.6315556 30.435236 5.488614 -0.18554485 3.5422876 1.9140639 4.837154 -16.402506 1.0706275 1.9837191 -18.607584 16.259243 -3.5082223 -5.1032643 -21.92991 25.991188 0.9795325 5.7840533 -22.793707 -10.656475 -3.2013416 18.081806 9.748282 -2.803397 16.702314 8.11022 32.179775 -17.262629 4.8190136 10.214767 11.260786 -1.4331629 0.09346 -8.715474 11.153611 5.087054 9.391997 10.669696 21.376362 8.305972 -25.668324 -1.7401567 -3.8447769 15.899285 2.134411 6.712844 10.085863 21.187681 -18.109386 17.385344 -10.487261 -7.7401133 19.80779 -12.987671 -12.591761 14.348958 24.882334 28.554018 35.63839 11.345238 -24.88461 -3.8809533 16.691792 -54.179256 32.02025 31.157724 -15.104724 22.378826 21.31578 -9.646372 -19.752203 25.61375 39.292015 -1.0601665 15.239317 0.08036126 41.536114 15.185103 -22.709415 2.943326 8.493468 14.284475 47.08108 -37.428574 -19.540611 39.348946 -32.37592 4.435229 16.85738 3.55117 -24.24572 10.533516 -11.038581 14.667102 30.51167 31.807625 51.345455 -7.3337274 -40.412857 7.4699965 -19.122177 -15.03294 23.37224 0.6589615 44.374176 25.859028 -19.62345 13.833318 15.871382 30.683931 6.1510324 -2.7934422 -8.923541 0.94824106 40.730473 23.253742 -26.965796 -26.366716 -11.702121 6.8724856 -21.230171 2.926842 16.130775 4.634544 1.0616311 -11.028619 14.422543 15.892608 11.75593 30.994421 -3.385201 5.7861137 1.2092295 13.6796055 4.3559074 13.818825 13.510024 5.707511 -8.439242 -2.1176915 13.243382 20.974434 11.092705 -16.430302 -3.416122 -0.23871087 0.6734372 9.644907 -5.3667464 -3.8253608 0.8924793 -23.990576 -5.774925 7.5740776 -13.716257 -3.863368 22.152906 -16.410454 -9.933143 10.427831 -8.880165 19.991394 -38.765823 -6.8424735 -23.109753 2.4566581 -5.8787527 20.277506 1.3120626 5.975551 -5.1130347 -6.2718563 -0.71367884 0.44526023 35.169437 -0.5668235 -26.413288 -7.486688 -7.306021 -9.725471 6.0257554 -7.925364 17.629051 12.377597 4.1351237 -14.299221 -10.712403 15.531745 15.815098 2.3546808 -9.530719 11.972595 13.264819 2.7013776 13.304097 -31.277525 -22.897154 -4.1025147 -4.848325 -18.429052 0.8882587 -9.209614 13.197376 -5.6838293 12.943556 -5.8067665 26.773046 -8.749668 -9.365262 -6.4343657 1.2895738 4.679466 19.772945 41.231564 -8.305614 -14.098259 23.685337 -1.0188636 -8.394302 -3.7576668 -4.111066 -2.88946 30.220543 -0.4526029 -5.5433273 -7.709839 28.180382 17.325647 19.44837 -1.0941489 32.52661 -2.4650135 13.191715 -27.731413 7.5990295 -4.4951277 17.058594 12.608673	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:1(15Z)) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:1(15Z)). It has a role as a mouse metabolite.
135398598	7.1695495 14.311118 1.2298746 -0.49478415 3.8232353 -15.438066 -1.8491229 11.923707 9.55268 5.4196773 9.581355 -9.088436 -3.8895836 11.627336 2.4905994 -5.0784874 2.0988224 0.38713884 -19.822355 7.924754 -12.0260935 -10.90341 -13.601141 -4.2332373 -11.356164 1.657077 -2.7470798 8.818679 -2.5472393 -8.077875 -1.0602328 -0.10137421 2.784607 6.6015296 13.965912 2.6814592 2.409099 8.1532755 -0.8017807 -4.133194 -7.5178742 2.8755383 -1.8182956 -5.880617 -8.070152 2.7182004 5.8561716 -0.34795937 -0.29052296 -0.7904534 14.296495 -5.9270525 7.4764514 6.4607058 9.918055 -5.4822726 -1.7059515 -4.9067893 -10.460507 -5.7522693 3.5549107 -2.7857351 3.782992 6.092097 -2.1503303 0.00018464774 2.9731448 2.8168592 4.450045 -1.3119603 1.5183241 3.6216614 -12.658139 1.7581947 -0.903998 0.3045808 -12.50039 7.762234 4.965365 3.4376705 -2.9179437 -9.414495 0.6771974 2.0791492 -3.2938538 -0.4724707 11.548463 5.349207 8.079179 -6.1358995 -2.811515 -1.1240308 2.8434062 -1.8450644 -8.359297 2.393731 9.94146 -2.5198734 3.907463 -0.8719541 5.1889396 3.044928 -10.354208 -1.0403137 1.6423252 -2.7930558 3.4528604 -3.6142797 4.2275987 11.643638 -10.631812 -3.4539628 -2.2257092 -1.3185198 15.778692 0.45538008 -0.4816277 -3.3454795 11.645311 5.3090186 13.194577 -2.1817584 -21.623835 -0.3800416 8.605491 -13.124877 17.924242 8.725446 0.07829286 11.505997 5.087865 2.0328147 -13.811831 10.106603 18.287897 2.6741161 11.807973 -0.11697218 12.8973465 11.431752 2.8335555 -4.117061 0.09289661 9.091463 15.551795 -6.209599 -1.4219596 18.498365 -12.009638 1.2313516 10.336984 4.459077 -19.603598 -4.1715937 -1.0684946 3.769322 13.635752 11.8287735 8.970392 -5.661533 -4.964165 1.013671 -17.158373 -3.9653122 3.3645272 -10.993853 17.612383 5.3293633 -10.404573 -2.6132655 5.469579 4.085542 9.158628 -7.4998446 0.02289661 -4.306848 11.753011 3.7517734 10.679561 2.9998999 -3.917117 1.8591486 -2.3913927 -4.4758835 5.4576793 -4.103261 0.7877185 -2.4659235 2.006667 -4.397464 9.393702 7.366966 0.98396647 -1.1573784 -8.039858 3.363817 1.2605929 -5.5706763 -5.9478374 -0.50084794 -4.790388 -7.191283 7.9147124 10.995143 6.686618 5.7518435 0.82145905 -4.1569486 9.205089 9.261802 2.3413372 2.1219828 -2.5680263 6.866376 -2.5075748 5.4573817 3.5732827 5.1041594 5.5155115 -1.3560585 -3.7342587 -13.467199 -5.012493 2.4271123 -7.1333976 -10.567093 -1.9896314 -6.147455 2.2059343 -4.862982 -2.2303116 7.6125655 0.7855787 -0.32300276 -1.2291019 -0.73061556 11.281619 -4.3238697 0.42652762 -3.934389 3.9798536 -5.817326 -3.5151277 -4.0956635 7.961695 -1.0877523 2.2518742 -1.4363239 1.7419511 -2.0419455 6.183671 3.5687692 4.437743 0.69403845 0.9629982 7.832724 -1.0033904 -13.288184 -3.4801972 -2.4895883 -1.5999504 -2.3758917 -1.5870433 0.9101436 2.3602545 -3.9046311 -0.26579952 0.90036863 2.2794433 -1.1215798 1.2422119 6.8699903 7.85011 -5.5504656 14.287819 3.9799457 5.1916366 -11.020878 -0.18425055 2.9958248 5.877773 -9.188317 -6.231885 -0.25939745 5.2468886 -10.008669 -0.8538395 -6.5396276 2.0961876 -4.2314186 4.571751 -1.0511798 9.264498 -5.777029 2.3979886 -6.570302 -5.930714 4.3307686 1.0999025 5.5761685	DGTP(4-) is a 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from global deprotonation of the triphosphate OH groups of 2'-deoxyguanosine 5'-triphosphate. It is a conjugate base of a dGTP(3-).
131801249	4.1284647 3.8192296 -1.1655536 -1.8763168 -4.7538505 -2.9228125 -4.5120444 -0.70588523 1.8499931 8.095534 5.87254 -3.7050934 -1.7828873 11.584006 3.329643 1.8050215 11.978588 -3.123478 -8.30846 5.2919426 -4.274665 -9.831996 -7.283148 -0.6452887 -7.096947 2.0621178 0.43812057 10.828308 -0.29894757 -5.0097466 1.4918278 1.1750624 -2.224176 5.506489 10.361869 -0.5531767 -1.4864128 4.817386 -5.7120094 -0.36105335 -5.3079414 2.8001103 10.623823 -0.9810823 -0.49128634 -2.811524 1.3334137 -1.4560953 -1.7458667 5.047309 5.8267074 -5.2569633 6.5682626 -0.5596157 2.7510455 7.495862 -1.0153624 7.7419763 -1.6853322 0.4151282 6.2888384 -4.1675797 -4.2569356 11.497458 -3.2680223 -3.3628678 2.273826 3.8544464 2.0739954 -5.031095 -3.5173125 2.1859517 -6.6835904 -0.7104588 3.822862 -4.0029263 -3.2513094 7.7931137 4.3637705 4.5636525 -3.294725 -0.8840443 0.121828236 7.085239 2.9108174 -4.500601 2.5468676 -5.5834312 8.35524 -3.5221355 1.6666888 0.3968687 -1.8853425 2.2552896 -2.0715754 3.8207462 0.29593098 1.8704013 -3.5985801 -2.8107324 3.0587356 -9.033163 -6.736075 0.89564395 5.0303526 4.9399834 -5.388708 -6.810441 -2.9756181 5.8737593 -7.2715063 2.9790323 2.599177 -1.5384437 5.1306715 -6.320407 -0.73970616 -1.2098731 5.978451 6.3611126 2.8298264 2.8264964 -1.6744502 -1.6662567 7.447987 -9.799836 6.4550567 1.3774798 -4.9728003 6.4905334 1.6550173 -0.36432967 -9.093176 2.1285408 8.760729 2.447913 4.1729345 1.6178671 7.961216 7.71493 -4.997252 0.312945 0.28112525 3.7605333 2.1907291 -4.657797 -5.6801715 5.2967267 -6.334975 0.8861136 -3.8675668 -1.270003 -7.2013392 3.0196993 4.584953 -2.844888 4.2941494 4.95887 6.440235 -5.2132936 -4.91403 2.9190543 -3.8374248 -1.6420732 -7.7714243 0.6328026 6.395833 3.0212045 -5.0764713 -3.5093555 0.21616252 4.9067926 0.44786498 0.38775554 -2.4897907 -2.4775727 -0.28471312 5.972594 0.3997045 3.3921566 -3.0551326 3.8072457 -5.236696 -0.7795104 4.7180886 -2.8666112 -5.629945 -0.261769 2.4279346 1.119633 7.312176 5.1866784 3.47348 -3.886181 3.6713648 2.1171792 5.8532577 -1.2807721 2.633853 3.4114938 3.8680172 0.54164314 5.4841185 6.503289 1.2733933 2.8338265 2.513723 -1.4332812 2.6810753 4.5628066 1.0027606 0.94184184 -4.004974 -5.494516 2.7365026 1.9401934 1.9367785 -3.1386237 -0.86173177 0.074870646 3.8076978 -3.8117068 -2.74271 1.1456789 -1.4855484 -5.5817156 -3.1366022 1.3505731 0.67639637 4.570934 -1.4300196 -0.07635471 5.309679 -3.6196737 1.5827978 1.4134656 3.6276019 -0.6243307 -1.4626814 -8.721291 -3.9987628 0.104445264 -1.9765761 0.72461843 -4.137449 -0.29070953 -0.38784876 3.9254405 -1.602076 -4.5094194 2.2793963 1.6409175 -2.9007058 2.7824192 1.8159654 6.529613 6.3390484 -4.6457367 0.0901383 0.47223404 -7.145342 1.8896701 -6.413803 -2.6133275 -6.2486324 -2.753004 3.7851074 -1.1632305 4.7756443 -0.44489026 -1.2409134 -1.7381594 -2.8995302 6.1661396 3.5110788 -2.0632124 -0.48856398 1.9726562 -0.46533582 -5.572001 -9.758244 -2.7514324 -0.7737818 1.8049326 -0.5293491 -6.152686 -9.279384 -1.6506004 8.245802 3.6184056 2.4022174 -2.7913654 11.202593 3.0092068 -3.5236456 -8.502909 2.1167924 -2.7162876 0.29292005 5.292557	Ent-cassa-12,15-dien-2beta-ol is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 2beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
13801083	2.072798 5.1137137 0.2815234 -5.9421005 0.36574236 -4.6109138 -2.8405077 4.5750375 -5.4262075 3.4196694 4.4624734 -7.544405 1.3973933 -0.73477256 -0.6694467 -3.5684679 0.61099684 3.8227534 -8.759679 0.9839253 -4.2594776 -3.6576905 -0.06354071 -10.745169 -2.8838747 6.285786 1.7639114 8.056027 -5.387451 -5.3170366 0.14662153 -3.968381 -0.7747201 5.9534745 6.9231176 5.9341326 -3.1531327 10.183542 -2.3286812 6.2203283 -1.4352113 -6.4949803 -0.28066632 -1.1608925 -9.078724 0.84077007 -1.8435915 2.5500119 -1.175075 5.246591 5.6319427 3.5518858 5.0899043 5.444418 3.0235484 -5.13374 0.8936691 -0.44506288 1.0238428 -3.5375109 -0.71080124 -9.614179 1.4969205 10.383513 3.7658842 0.5074833 0.36725312 -1.0234785 2.7488544 -3.0024889 1.586813 -0.4525736 -4.495805 3.8244877 -1.8687754 0.81512064 -1.8985776 5.104423 1.9599954 1.3949441 -5.522851 -1.5609639 1.3046224 6.565522 1.6122594 -1.7859436 1.253941 1.9026314 9.611428 -5.0790863 1.9108723 4.3525176 5.144833 -1.0638456 0.73946613 0.19903086 0.18161702 -0.34202957 2.700044 4.801481 4.2609515 2.746242 -5.0251737 -1.9904938 -6.052455 4.763508 -0.84457195 2.231409 2.7397382 7.0846357 -4.6719403 3.1437213 -7.8850846 -2.337323 0.018146843 -0.940678 -2.2831984 4.4808235 4.7857523 8.596682 9.269954 3.2174542 -4.125545 0.083068445 3.5693033 -11.771544 6.1979365 9.528991 -1.6725563 4.73807 9.510765 -5.0949755 -3.4530087 2.222258 6.0245724 -3.4504197 2.95512 2.06565 12.042577 -0.18666475 -4.7229323 1.2739472 0.97425866 5.2074184 8.547417 -12.949059 -4.339302 7.741693 -6.5747447 1.2429175 1.2149796 -1.4976759 -7.643184 3.2141044 -3.370406 2.0517888 4.1812882 8.746514 11.905518 -1.0622414 -8.912134 3.2488894 -3.21308 -5.9068627 5.9832554 0.4055328 5.283887 7.130733 -3.6010597 5.557474 2.0103006 7.7525644 -0.77928007 1.0140134 -2.430894 0.14525452 11.410441 4.681615 -9.12414 -10.062545 1.4098088 0.7093224 -5.610776 1.4118967 6.852183 4.288508 -2.9172373 -0.6037142 4.879691 7.701472 2.7879343 10.414038 -1.7651846 -1.7132311 0.2677022 2.5553484 2.5973678 5.0787373 4.7933793 0.7536969 -4.2964854 0.14505175 2.3025658 2.489833 1.5354543 -5.7556686 0.87852126 -1.1271496 2.008429 0.28826675 -2.265982 0.7240154 4.5026174 -8.017282 1.9025785 -1.8301526 -4.970536 -3.077358 6.924371 -3.523577 -2.9580855 5.394161 -4.2099447 4.90329 -14.749298 2.1680098 -5.1527057 1.4776073 -5.26418 6.3118463 0.8057404 1.2884946 -3.492655 -3.9100583 1.7321635 -0.5781821 8.566646 -0.5257857 -4.7752404 -1.4883846 -1.8112445 -2.3033884 2.3893368 -2.2463202 3.1261826 2.4134393 0.4414031 -2.1842456 -4.4522 6.2098866 6.3222795 -0.36547744 -1.4526802 2.963415 1.3959447 -3.55465 6.8802233 -4.692987 -6.143159 -3.6214519 2.4251049 -4.872821 -1.9095929 -3.4131079 3.7923644 1.5868579 3.045933 -5.105766 6.428884 -3.0183551 -3.7297688 -2.7906306 0.95163774 2.1029909 0.9146177 9.158275 -2.8917727 -1.9041084 5.295327 -3.9214628 -5.6721244 1.0822738 -1.3072824 -0.77055955 7.1894436 3.3068964 0.40784678 -1.1058079 6.2536674 4.920636 6.735753 1.4306458 5.443501 -1.4853227 1.7666026 -5.6559973 3.952182 -0.078434594 3.6050196 3.6865387	(8E,10S)-10-hydroxy-8-octadecenoic acid is a HOME in which the hydroxy group is located at position 10 with the double bond at position 8 (the 8E,10S-isomer). It is a conjugate acid of an (8E,10S)-10-hydroxy-8-octadecenoate.
70679167	6.441125 10.506225 3.809027 -16.72885 7.737843 -13.057735 -4.919063 13.062213 -11.899408 7.514875 15.321289 -19.62098 2.490389 -1.3786635 -2.1288085 -10.379581 -5.811401 10.763211 -24.867731 0.3727227 -14.298788 -12.079004 -2.9727147 -27.233974 -10.203161 18.844027 1.3319618 21.73093 -13.5802765 -14.110174 2.6082172 -12.080446 -3.550781 13.317414 18.385286 15.221683 -10.918573 32.67816 -6.954373 15.1902895 -5.623592 -20.457401 -4.0028734 -5.6506696 -25.178516 0.6260056 -1.8434118 4.980553 -1.1745918 11.68526 18.493225 6.0785294 15.559445 9.808572 14.038505 -17.88524 3.860433 -1.9496624 -0.8349063 -10.844389 -3.0927472 -25.352648 6.5770645 27.757675 12.099881 2.800264 0.858007 -3.1942716 7.613741 -7.959034 -1.21996 -1.0804452 -12.764763 13.378197 -4.0807943 3.536388 -7.8234534 12.392766 3.5896258 7.101092 -15.565286 -2.707375 0.40537244 15.393811 3.6328843 -2.4451115 10.206381 7.378456 29.187077 -11.651195 1.9938222 13.245961 14.136268 -4.796156 -1.5430053 1.2835929 5.416803 0.85178167 11.13437 18.860317 13.432556 11.728976 -9.610619 -1.3122733 -20.54692 9.400157 2.0699322 1.1637399 10.488623 23.35482 -15.0658 8.99008 -21.571482 -3.652762 7.0780997 2.012984 -4.996995 8.952139 13.116971 22.227505 28.198223 8.372831 -17.893227 2.087829 9.585728 -39.795715 20.98916 28.671627 1.8565496 16.052872 26.971836 -16.665743 -10.4312 9.421798 15.031358 -5.6766686 11.509301 5.531237 32.457485 -1.5793239 -14.931046 3.3541348 2.4073849 12.179705 27.3296 -34.872055 -8.9733 27.012018 -20.879957 1.2736835 8.68199 -1.6123989 -19.984594 7.2802777 -12.620932 8.668984 10.276396 25.23772 34.000587 -2.2968926 -20.048412 8.8961 -14.923241 -18.224815 19.324112 1.4996356 12.512444 22.015675 -10.34193 16.08181 10.718126 24.649635 -2.4422207 2.1087546 -6.2943687 -3.822244 35.41879 12.73547 -27.445314 -31.907871 3.2628791 5.174006 -11.771058 -1.3148131 17.290777 11.277471 -7.0040708 2.6442146 11.054361 21.299143 9.865935 31.05979 -6.8031054 -4.9899783 -0.93388426 2.307867 1.3540685 15.682447 10.837173 3.4419067 -15.713464 -2.9550881 7.9236574 7.486726 7.171071 -14.883914 2.0402749 -0.7704177 3.729295 1.9882185 -8.852085 -3.882118 8.580327 -19.366493 -3.179557 0.37708998 -13.913522 0.36592513 21.395014 -7.8388762 -7.977392 12.456588 -11.23386 7.6146874 -39.452347 1.509344 -12.896671 -0.21955484 -12.973898 18.18336 1.9390845 6.8664637 -13.333592 -11.32787 5.318918 -1.1223918 24.549189 -0.1824205 -11.3592205 1.3322762 -2.8216875 -5.532289 9.163203 -8.84921 10.781823 8.964452 3.011117 -5.6787114 -7.9240036 16.783022 11.600605 1.5854955 0.77811193 6.0654993 2.3366437 -6.7083774 12.865874 -15.819573 -15.526979 -9.780786 6.357496 -12.392245 -2.4516838 -10.799756 16.9662 0.22338872 3.7619653 -13.861789 17.415173 -8.186976 -12.389453 -7.9957657 4.3732123 3.8409662 5.904998 25.450033 -7.107117 -9.836842 15.613776 -10.427084 -9.599304 -3.2048159 -9.336696 -2.5692 20.95179 8.383568 3.8359416 -1.1072886 14.023087 11.296133 20.656542 7.485228 13.623549 -4.72336 9.026181 -17.131813 6.056528 4.123238 10.043747 11.839177	N-octacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
441257	-1.2817647 8.552519 -0.2600147 -1.4464341 -2.4317193 -14.890028 -5.7329264 -1.6005335 5.090748 4.970772 2.9680088 -7.7253804 -4.083503 13.444332 6.738539 1.0028937 10.982766 -3.0012846 -19.731857 12.374219 -6.4982595 -11.084383 -7.5652885 -9.133631 -7.4803796 2.684107 0.7514781 11.902146 -0.68227655 -3.4167325 2.122982 -2.2902 4.0598435 10.730887 13.145616 0.9319881 -3.7746284 8.942576 0.40954664 -0.7609931 -8.44514 1.9206402 0.39643723 -2.3338332 1.7746571 -5.566113 1.8529147 0.32683605 1.224002 17.178633 8.129039 -4.3195953 8.439393 3.1662006 8.3974 3.767247 -5.665888 4.723558 -3.5296922 -1.7150466 -1.2928619 -6.9999866 -4.028567 9.504436 -1.8866663 -3.973458 2.7121642 5.634863 0.7265484 -4.7124586 2.3943708 5.887025 -6.7041173 1.3071029 1.1347929 -8.294789 -17.064186 16.805677 6.6232753 8.473789 -5.0046325 -7.5415874 -1.9653895 5.7915993 5.946316 -4.6498003 3.28717 -1.8809177 14.5087385 -7.4549174 -1.0883654 -0.48499787 -0.44402367 2.978822 -1.7888756 -0.57686853 2.8671236 1.4263977 -2.1618135 -3.6318781 7.374619 -8.554659 -14.72454 -2.547438 10.8496895 4.2737617 -1.3080947 -5.4500265 0.79051805 5.4911838 -5.9300156 0.87504864 -0.79570436 -1.0239376 14.078282 -10.115285 -2.7927508 1.9059285 9.558606 8.52308 8.97859 3.0654848 -11.396065 -4.7900553 11.49531 -19.777908 15.685758 6.1422563 -10.058713 7.761434 2.734159 0.293904 -14.15676 10.178349 21.00522 7.8841405 3.9081545 -2.2358515 13.480166 14.766283 -8.868034 -2.5469642 1.461675 6.3612185 17.49488 -8.763026 -7.13641 11.154359 -12.469419 3.9806826 7.129786 1.737264 -15.535053 3.8881764 -1.7662774 4.1907225 15.148109 7.849995 13.319687 -8.992601 -15.03684 2.606741 -6.609279 -4.0314097 5.898736 -3.9328656 23.045565 8.678201 -8.716635 -1.8440044 1.4361228 8.084679 7.682097 -3.5473394 -0.3160631 -0.39323902 7.852263 10.735932 -3.3093505 3.2270164 -3.1751394 0.3433272 -12.157413 -2.5401483 6.9280705 -7.2390556 -4.6907897 -2.5923674 2.9395206 2.417406 8.73011 3.9796493 3.1413817 2.96339 -4.8951316 5.2202525 6.9051323 -1.373485 2.837447 1.4774344 2.746577 -5.237873 6.8933635 10.945657 2.0445375 -1.1501479 -1.3625741 -0.8941961 0.87526846 7.395004 1.2963462 2.6675935 -2.9322934 -6.5350895 1.9777671 4.7415557 -1.9732518 -1.0580559 1.5378247 -5.5329294 3.784857 -5.343104 -2.942995 5.9571786 -9.466298 -8.213071 -2.8724968 0.06730571 1.6431454 -1.3284125 4.269847 5.0921807 5.020636 -2.6241117 -1.7876205 1.9394169 7.603766 1.8214475 -9.422129 -5.8569427 -1.0477346 -7.1455154 -4.8992515 -0.8183038 3.948171 -1.4347064 2.8542385 -3.7093558 -2.8921883 -0.7107117 5.824433 6.743974 -3.2457697 3.5855682 3.6549077 6.023327 4.864212 -16.19807 -3.402903 -1.1112213 -7.220663 -6.8189483 -3.269138 -0.81789345 -7.7924786 -3.588037 4.453824 2.5553162 8.125264 2.2352972 -0.6391585 -2.5558643 0.15882464 9.444807 13.270637 3.5401263 1.9167649 -0.6828783 3.1043532 -0.92601913 -11.743219 -5.875472 -4.6310396 3.6747828 10.134535 -10.698311 -4.0686636 -4.3444586 13.126119 1.964837 2.1940644 -3.706875 18.442078 -0.0018378496 3.7493894 -12.538814 3.9846153 -7.2639227 5.313156 7.9827456	Deacetylisoipecoside is isoipecoside in which the acetyl group attaced to the nitrogen is replaced by hydrogen. It is an isoquinoline alkaloid, a beta-D-glucoside, a member of isoquinolines and a methyl ester. It is a conjugate base of a deacetylisoipecoside(1+).
644078	3.6949267 7.4081187 4.191716 -12.307745 2.7030065 -8.527037 -5.131974 9.318989 -8.318206 4.932529 9.436559 -12.996509 1.8111805 -6.7637606 -3.951761 -6.651905 -2.0097086 9.503855 -14.876189 -1.451976 -8.643821 -4.770414 1.6296515 -20.537128 -3.244436 11.204073 0.3232753 12.902337 -9.752861 -8.894682 2.2923617 -9.002267 -2.6295652 8.847962 10.647382 8.822724 -9.007401 23.07084 -2.6107454 11.975871 -5.017924 -13.919988 -1.2154557 -5.3909554 -16.384369 -1.3422426 -4.8070645 6.975388 -1.4784441 11.988995 11.97883 6.3541617 8.890666 8.783498 8.007642 -11.731403 3.4360447 -2.7565305 -0.01695931 -4.4847484 -3.909288 -17.708136 2.0046182 20.398859 9.40618 1.4850026 -0.5967722 -2.3224597 6.8809285 -1.9804612 -1.3919472 -2.20947 -7.856781 10.231033 -4.23591 -0.06384603 -2.4963207 10.140487 1.9605917 2.918382 -11.466771 -3.2980037 -0.043586247 11.042641 4.571897 -0.019403711 6.6259513 6.747523 20.31892 -10.2162 4.969912 10.439609 8.496893 -1.2247325 1.5358452 -1.8168892 4.095443 -0.70247114 9.615577 11.647623 9.226445 7.218826 -8.171896 -1.3730206 -15.782349 8.017774 3.3695662 1.8523475 4.9506874 15.263928 -6.755464 8.779977 -12.796275 -2.7157257 2.3552697 -0.50861204 -3.0396457 6.3959355 9.936443 14.127753 18.405241 5.925773 -11.777412 -2.1324344 6.2585044 -23.627882 12.138862 17.738434 3.887045 10.638004 18.548504 -10.774643 -6.918089 8.444746 12.417005 -3.0115051 7.114988 6.0688314 22.368572 0.12362104 -12.241336 1.7847185 -0.22275688 7.4603977 18.93866 -25.029428 -8.319725 18.16781 -13.196588 3.3487859 6.0033584 0.89886844 -10.937164 4.3571787 -9.058559 6.4278345 11.095287 17.823814 25.232414 -1.7454362 -17.426016 2.733094 -9.9462185 -12.602027 12.038608 1.5596801 11.631577 15.280888 -8.908902 13.052199 8.313183 14.516437 -2.9538124 2.0655982 -4.7648582 -1.3954452 23.050957 9.36371 -21.049414 -21.680096 2.3252084 1.766456 -8.385173 3.3161016 11.495667 7.389394 -3.2354767 2.2928247 8.768381 14.529975 4.011701 21.683542 -4.1815977 -0.30805117 -1.2943773 0.9744388 2.701346 12.327255 8.194201 3.0850902 -12.217851 -2.002125 5.935336 7.226345 3.1789808 -12.367232 1.6898897 1.3047961 -0.41304874 3.0071032 -7.9216413 -2.036273 8.8784275 -15.081019 -0.09412467 -0.6599985 -12.122162 -3.4044342 15.899164 -5.3701534 -5.7354274 10.18535 -9.575183 9.187858 -30.16762 4.104806 -8.2202 1.8461137 -11.461343 11.547554 1.5997666 3.9426968 -9.9417305 -9.387019 1.8838555 2.2519689 20.170902 1.0300626 -8.201513 2.1008537 -1.2841331 -4.80655 6.0075164 -4.2343564 5.728004 4.875759 4.7088094 -3.9626203 -6.4401703 12.175682 10.035437 -1.9240911 -3.112616 1.2950118 3.2450469 -5.1993804 9.832998 -12.906858 -10.701514 -6.556377 2.8321671 -10.142736 0.4066937 -7.535905 10.4461975 -0.85869056 -0.19929959 -10.600883 12.502621 -5.9073935 -8.65719 -6.453596 3.1929913 4.7200212 2.5590541 19.43975 -7.7006564 -8.903391 12.115304 -6.4531775 -8.614697 -2.0583675 -5.193106 -4.2664804 14.493856 7.0894337 3.5054216 -3.4106624 10.53274 8.456364 14.766422 4.2512097 11.350519 -0.7321375 6.881213 -13.738593 9.119549 -1.7504992 7.300462 9.61132	1,2-dipalmitoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dipalmitoylglycerol.
4079728	-3.4347625 4.544949 -9.153573 -2.1507497 0.86087 -10.106335 -11.053949 3.8086405 -3.039712 3.848413 11.447409 -13.218351 -1.0782387 11.21456 6.9908175 -3.5845678 2.6340432 -0.7764517 -19.65025 6.56233 -10.930504 -4.003744 2.0866296 -6.4560294 0.48385325 -3.442557 -1.2961947 8.408141 -7.3392406 -7.876614 -6.2803545 -2.5663042 5.030588 9.770846 -2.6838539 8.997183 -0.05507239 3.7226326 0.30867916 -1.5807953 -2.8355553 -0.12160541 1.342839 -3.483096 -4.302431 -1.6108358 14.197892 -9.889325 -5.0852056 5.5823126 7.993152 2.516223 8.872307 7.312516 -0.3716586 4.3000755 -11.165921 -4.2710843 -8.938525 -3.0488665 4.93833 1.1456441 -0.82217157 -0.34643644 -6.707404 3.3085563 3.2577348 7.6093745 -2.1584842 4.516051 5.8593926 -0.009132233 -1.3915943 -2.197535 -4.9447746 -5.854571 -6.610871 8.503788 17.479658 15.275352 5.096104 -9.1169195 -2.24393 4.0371504 -3.3800554 -1.5863813 -3.078274 3.612327 11.36338 -2.100522 -1.1267978 -5.9787183 -5.1451054 2.8875506 -0.49599046 6.7507834 7.030143 -2.9507291 -8.3082485 5.226533 -6.3278074 -2.9027574 -11.530049 0.8281459 6.54152 -1.5470248 0.4057997 -6.1553807 2.8757024 3.4218786 -13.082743 -1.3944983 -3.1270123 -6.746203 7.859981 -0.80928695 6.0310225 1.5724938 -2.852232 11.62297 6.4848657 -7.0392017 -9.366304 -8.662831 9.641338 -3.5277543 8.879919 3.7541554 3.151634 6.2457733 6.236307 -3.858103 -8.113582 5.54072 6.445703 0.7936373 4.045364 -9.394736 3.360183 8.41148 -5.5001707 -2.305685 -0.27396107 0.4228149 16.182858 -4.6077642 -7.6763225 7.7440634 -7.194096 -2.729381 12.18403 -9.034353 -9.319568 -3.671226 -0.62465596 -1.1632006 7.6233735 -1.0509237 -2.4459684 -4.4703746 1.0755177 -0.7203737 -11.731838 1.4868503 8.027638 -8.5377035 13.492246 4.6128044 -7.5853457 -5.924848 2.6957474 0.5415447 11.422745 -3.0277462 4.230959 -1.8299501 9.803168 2.1408567 -4.9759965 0.22570571 7.212315 6.600726 -5.453856 -4.7724404 4.885242 2.7177017 -9.020737 7.9924455 0.32099855 -1.0464752 14.115695 4.048484 3.0747166 0.2994392 -9.622814 -5.7512407 5.0444493 -3.1000352 -3.345163 -4.835867 0.49140072 -19.67763 6.984534 5.878084 3.095738 5.8494864 -0.4247571 -3.506948 11.39175 6.1347775 -8.222198 13.09581 3.6185744 6.76225 7.8582063 1.2305652 -0.070596874 2.5813084 -7.0753374 -3.202908 0.9028676 -15.914378 -9.165337 -3.5821974 -6.309436 -3.611321 11.233358 -8.251418 6.4873943 -5.9770684 5.2929115 16.12857 2.6576607 0.55281544 -3.281937 1.2054704 -1.2205737 0.929162 -0.30509353 0.57365084 2.706467 -13.384196 -4.674265 3.55866 -4.6420326 -1.6081842 13.221714 -1.1367276 -5.291345 2.4762957 0.72447205 9.51043 8.309956 -1.7851214 -11.774901 -1.3145136 3.8622615 -4.003513 3.1580212 -8.520502 3.4186687 -5.7660856 -3.7631364 7.296541 -10.356675 -2.9014108 -4.216136 5.037397 -0.021765538 8.699031 3.8629897 -5.403092 1.2410649 17.5205 15.734462 -9.3378315 6.3210893 7.232989 2.7119968 -3.1197941 -13.828753 -11.051434 -8.128508 10.457459 12.221544 -7.0749 9.647343 -1.5705454 7.4258256 -0.15018669 6.223255 -0.48068577 10.449048 -6.78027 4.4161253 -3.085493 1.0534424 7.1962132 5.3787427 3.9395978	Lissamine fast yellow(2-) is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is a conjugate base of a lissamine fast yellow (acid form).
20843347	-2.7366438 2.5490174 1.9523866 0.21806593 1.8341359 -13.203444 -0.9479755 -0.2325803 3.62114 6.1373796 1.9420613 -6.9895754 -3.557368 5.734137 5.7486763 -3.3649757 1.9503843 -5.441562 -17.117756 8.152811 -6.6169825 -7.490915 -6.8105416 -7.760728 -4.48205 3.2197685 0.9777155 7.0150204 -5.5627017 -6.301153 -3.5289247 -2.3094494 0.54198384 9.303155 9.351346 1.9929354 -7.593821 9.057096 1.1063424 1.8608592 -4.470578 -0.5965669 1.0236467 7.009589 -5.946856 -1.1397345 3.500321 1.3224546 -2.7532558 12.088025 5.548279 -0.5236795 8.768767 3.9214272 8.857256 -0.037605807 -4.3613076 4.590369 -1.9694195 -2.8673024 1.8024094 -8.086612 0.54196984 6.1446505 -5.4193387 -0.24798504 0.5779255 2.3226964 -2.095358 -2.4953156 2.5034876 1.792518 -5.453777 1.3873851 -2.0321152 -5.136921 -11.463163 5.774936 0.49238145 3.1199799 -4.177502 -3.8846393 -3.1839676 4.7998915 1.0107495 -1.2119951 1.6305575 3.4359226 5.0629225 -1.0004877 -0.7476574 2.156968 -0.91677636 4.0260124 0.22122669 -3.1576009 6.6181355 -1.0080627 0.5906087 0.9493782 0.84042776 3.8850555 -7.515717 1.8850566 3.8028889 1.6125948 -0.056746036 0.8601049 2.3380396 5.178975 -8.461693 3.2860386 -0.8757414 -2.6368015 4.502415 -3.9933798 -0.5509083 2.4802647 5.363635 8.399773 7.3321757 2.2589111 -6.7439556 -5.0331426 5.4177866 -10.3115 11.5566635 3.7520845 -4.6917877 6.4197664 3.3022285 0.24718776 -4.3097177 10.320811 7.7075877 -0.25337905 3.7655833 -2.2225785 8.988793 7.142744 -7.332822 0.90964997 2.5664485 3.6390002 17.647194 -2.693125 -5.530021 9.877304 -8.101762 1.7691281 5.2175636 -0.6784985 -4.0387855 0.8211839 0.082814336 3.2140605 6.6066704 5.4997163 12.262782 -2.5875797 -12.594004 1.843506 -6.320447 -0.30078804 4.2864976 -2.6480656 14.569712 6.343712 -6.515698 0.48239705 4.9659734 7.223449 4.015172 -0.3175873 -1.6434042 1.2780637 12.139188 9.81977 -3.1754668 -5.062405 -2.7850978 4.015552 -4.107989 -0.50414675 2.6025367 1.1103809 -0.71098554 -5.0750256 4.249546 1.9565623 6.9460044 6.396631 1.793007 2.676319 -2.986853 3.15224 1.0593902 2.143954 2.8999212 -1.3417197 -2.9839654 -6.443057 6.048049 8.766714 2.1256685 -0.8896645 -1.2280548 -0.49732766 2.9971015 4.52126 -2.8168697 0.13153045 -2.945316 -1.8261375 0.019304782 6.126067 -3.7117016 0.4046016 2.6556923 -4.9546366 -3.65299 -0.4727284 -1.6865096 5.61809 -8.284706 -5.153992 -3.4016001 1.8758652 1.8123653 3.4523919 2.649082 4.315146 -0.0015960336 1.0461278 -1.9374716 0.6811447 7.844164 -0.5604822 -7.6575575 -2.9954267 0.8757157 -3.7317877 1.9175225 -2.7339673 2.696628 1.6581079 6.2075763 -7.4823365 -2.9334319 0.80301416 2.3454647 3.4745889 -1.7916837 2.460425 1.6532822 3.3615165 2.9511096 -11.0852 -4.671195 0.05395817 -0.13245443 -5.4870086 -1.8727064 -3.0736861 0.5335455 -3.141297 5.3950844 4.193058 8.025727 2.3340902 -1.0482829 -2.956951 3.0073802 9.080416 10.909358 5.198986 1.4442022 -4.0529394 4.994805 -2.5512114 -3.8708181 -3.8943992 -3.3331525 1.694463 10.924327 -5.1835084 1.2743475 -1.6727566 10.184692 5.1916876 9.673066 -2.4995904 10.568948 -1.6515371 2.4927945 -7.3833323 -0.46714073 0.43219092 8.543222 1.8351214	Glucoiberverin(1-) is a thia-alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of glucoiberverin. It derives from a propylglucosinolate. It is a conjugate base of a glucoiberverin.
6919000	2.0254688 3.718656 -0.7044859 -1.6317855 0.44850323 -1.4000361 -5.9493837 0.24396564 -2.6931434 1.970299 3.0063317 -1.8700211 0.84425133 4.4372554 1.8151269 1.18527 2.540688 1.0717967 -1.6145524 2.6237197 -2.3377686 0.98459667 -2.893654 -2.8028474 -1.0442356 0.0591129 -0.9313327 5.514096 -1.6880088 -1.0695968 1.1890177 0.20022419 0.79393184 1.554665 1.5298877 -1.0446883 2.3502493 1.3155215 -0.42010236 -1.9438325 -2.9498835 0.46810424 3.8898933 -0.23387207 0.29998893 -2.6906848 3.9283943 -3.2426019 -0.57533956 0.81898415 3.5589685 -1.6042677 2.7080626 -0.2868835 -0.858372 1.3038416 -1.5141544 0.38387367 -3.1100376 0.36020622 0.7270205 -1.9470581 -1.5978298 4.198332 0.5436213 0.11245352 -1.8573397 -0.9043345 0.44625443 0.3492986 -2.0672991 1.7107229 -0.8894816 -0.8598265 0.5513804 -0.54072195 -3.0924256 4.8777785 3.345261 3.1798918 0.920561 0.064815596 0.9751518 1.8725103 -1.2642832 -3.0201871 1.7797631 -3.823917 6.756826 -1.2805716 -0.5491936 -3.5293314 -1.1696758 0.7608508 -1.3125513 2.1655242 -2.0059943 1.1801606 -2.3661091 -0.91027987 -0.7191241 -3.9545736 -4.069498 -1.590047 2.6569889 2.235172 -1.7641569 -3.6870005 -0.6775251 1.9331608 -1.4842777 -1.920766 0.005184427 -0.72817624 5.0435395 -3.3759935 0.83163226 1.1472661 3.0678363 2.8442988 0.50678444 0.21378739 -2.4164762 -0.00045559462 5.3980336 -5.594423 4.619774 1.5736431 1.8053932 1.8584765 1.3136911 1.2335914 -5.026832 1.2954502 4.1409655 2.503545 1.1377403 -1.8754137 0.7607166 3.7861164 -1.3637537 1.3433626 0.94465816 1.6145338 2.386598 -3.5172029 -0.6295729 1.6203204 -4.00767 2.1291916 1.7581041 -1.0372375 -5.318212 -0.06716714 0.40048587 -1.1694769 1.0433557 -0.33398703 1.5605379 -3.4331663 -0.4908346 0.8770639 -3.708663 -1.8692952 -0.48760667 -2.5926397 4.902482 1.7347217 -0.7310566 -2.0798428 -2.088818 -0.68608475 3.2823246 -0.35809028 0.109417886 -1.7887601 -0.98567235 1.2857445 -3.0740502 0.44088152 1.2877775 1.5334435 -3.3134146 -2.0638113 3.5164568 -1.086513 -2.4740767 0.9369 -1.6116393 1.0809164 5.636455 0.6739717 0.9435809 -1.1209414 -2.4639149 -1.7827952 1.4963522 -1.4417002 0.5971353 0.6956816 4.253835 -4.036722 1.9731053 2.338646 1.083379 3.3799455 0.1555306 1.1328691 2.2719357 4.8332586 -0.6372218 1.7504549 0.96644354 0.50334126 2.3072894 1.0104232 -0.2279492 -0.98759985 -1.8585757 -0.6540578 4.31842 -6.5322943 -2.697764 -2.9739766 -1.5823885 -1.8488771 2.103261 -2.750336 1.6327026 -0.31032878 -0.8666848 2.37401 3.4933054 -0.39917412 0.7870584 2.2847874 -2.2277923 1.5237663 0.34144202 -0.55983007 -0.54778963 -3.8899872 -3.172473 0.7732597 -2.4357288 -1.157225 2.8638918 2.0817916 -3.148482 -0.38078097 1.2113925 3.2476826 3.3787713 -0.94907916 -1.6530802 1.9506296 2.5155354 -4.44219 -0.01883027 -2.1903322 -2.952618 1.249106 -3.4275181 0.44598982 -4.6213512 -1.6484295 -2.62644 -0.99548364 2.7789896 4.061357 0.9282755 -2.6352124 -0.040976375 5.6733084 6.390496 -5.1115885 0.6058101 1.2373883 -2.5104783 -1.7719082 -5.0593324 -4.7623997 -4.256629 3.1547039 2.1832368 -3.9268167 1.1195076 -2.3642256 2.1428242 -0.11063099 1.6370425 1.6391736 4.426305 -0.62471133 0.79657865 -3.2078686 0.673589 -1.6933388 -0.43904442 2.0358224	(S)-nicotinium(1+) is the conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a (S)-nicotine. It is an enantiomer of a (R)-nicotinium(1+).
44260119	1.9639248 7.0188384 -1.688141 -9.852065 -4.0403743 -10.811022 -2.752555 5.5182104 1.1952766 9.827627 6.136989 -9.029805 2.2371328 8.135429 4.7709184 -5.92424 6.4844313 -1.6612574 -21.273886 0.092329234 -3.9618127 -11.456521 -9.892799 -12.157679 -10.016254 -0.085239485 3.135986 21.151403 -4.879612 -8.154124 0.3484043 -0.65846074 2.9649386 7.3277993 18.563889 5.202629 -1.5633659 9.044985 -1.9290932 -0.98532313 -0.04508564 -2.225339 -1.2386959 -7.8684034 -11.5015745 2.9580083 1.4493278 3.4799535 -1.6436847 13.004163 11.534574 -5.8847637 11.126428 8.818874 10.9418545 -3.968365 -3.3465626 0.75987154 -3.2877665 -8.63669 5.7384744 -11.506163 3.6348805 16.75429 -5.660711 3.4189909 4.839163 -2.462969 8.192712 -3.3812604 4.6642494 6.330145 -16.19965 5.395484 -2.153162 -0.03279294 -13.409633 9.740907 4.8195105 -2.6916878 -10.53014 -2.3869514 -3.842725 5.5208917 2.5184915 -2.4165227 6.746645 -1.6573211 12.987745 -4.8448286 -1.892979 2.1788952 9.743139 0.5978622 -2.776416 -0.4343133 9.137533 -0.37143707 5.057208 -2.024233 8.055983 1.285517 -12.183333 -5.568914 -1.435347 6.030936 -1.8990871 -1.153276 6.1363215 9.020749 -8.775314 2.651353 -10.741544 -1.5138956 4.5928545 -7.6165123 -6.0933104 5.930148 10.719181 15.08099 13.387524 3.7622404 0.6235389 3.1052 3.5893197 -23.30957 15.950524 14.814686 -8.148791 11.85454 7.8814483 -1.1986988 -15.424427 11.254022 17.527258 -1.2618754 2.963682 3.2883189 25.100603 13.419235 -9.475073 0.34991717 -1.0177362 8.969388 13.874309 -26.217476 -5.6225343 11.58363 -19.558764 3.2435348 -1.2682526 0.54755795 -19.719122 8.028196 3.4697666 0.9382916 13.647145 17.082548 22.947708 -8.4265995 -20.74874 3.9701614 -7.9057083 -10.463558 4.1623993 -2.5605533 13.280191 13.308777 -11.983673 1.8530134 8.572806 16.959028 1.684184 2.4689798 -7.4785495 -4.6489635 18.509977 13.714413 -8.089966 -8.073727 -3.1662118 0.9965697 -11.941873 -0.36981344 10.849743 3.5433605 -1.3809975 -2.487211 2.0390968 2.8212304 4.1642685 17.19874 4.7691274 -3.3971019 1.0346943 5.01124 7.8199244 1.8221347 2.2251697 5.156698 -2.8161163 0.8391155 8.493525 11.480658 2.2411141 -2.420221 2.1337695 -3.9723248 4.06496 5.36479 -4.701826 1.5419089 -3.8560443 -10.47036 1.0443178 1.658995 2.566607 0.40605417 10.790004 -4.2831464 -2.1166158 6.276016 -8.205856 8.028215 -15.406808 1.3349268 -8.217245 4.036255 0.42406246 3.918396 2.5869002 3.8731096 -4.4783974 -4.8380127 3.4896872 1.2555723 9.671856 -5.213157 -9.229265 -10.106797 -3.0910664 3.5717669 0.13414481 -4.237583 3.4625502 4.4662495 -0.917729 -2.7352183 -4.816916 6.571924 5.17272 0.3808437 -0.08112239 4.427394 3.3812106 0.4943901 5.626991 -12.785405 -5.3209705 -0.13581179 -4.84178 -11.14442 -4.0679708 -0.26711804 3.8196683 5.531959 7.019283 3.8973892 7.7174263 -3.019028 -4.4635696 -2.9185085 4.419625 1.0340812 8.655341 12.63717 -0.87572694 -3.3873718 5.7544184 1.8551975 -9.363678 6.794931 -6.857277 -1.5260684 10.073191 -6.2150283 -4.163644 -5.022906 14.228935 8.040761 9.383372 0.507667 12.725438 -0.51186824 0.21827902 -13.731091 0.60251105 3.1536615 5.2394524 4.8734746	Dolichyl D-xylosyl phosphate is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-xylosyl phosphate(1-).
1136	1.3198761 3.4769282 -0.6520429 -2.5649345 0.5550589 -0.1809304 -2.1219723 2.0027597 -0.99815196 1.7214375 0.8917343 -2.572055 0.5651095 5.4778976 0.56840897 -2.1163297 0.77965266 0.25859728 -3.2373357 1.8400347 -1.706198 -1.7428386 -1.9519773 -2.2893722 -2.0194428 1.1524643 -0.30905247 2.3716621 -1.4363716 -2.1359227 0.49676374 1.1874292 0.7787619 2.1981738 2.246193 1.9010394 0.13125134 1.8692493 -1.2246987 -0.547582 -0.91218585 -0.7366389 0.37855193 -0.43479514 -2.1110198 0.8370896 3.4498372 -1.8943287 0.7791626 -0.25599414 0.9135472 -0.28538585 1.8826584 1.3959577 -0.01910732 -0.26687232 0.98085254 -2.0278966 -1.1765767 -2.0004122 -0.57935363 -2.3175795 1.4972632 2.528563 -1.0493947 0.36033815 -1.2156339 0.3965031 -0.8025187 -0.18820056 0.5606155 1.3279866 -2.845037 -1.8882413 -1.6189802 -0.8683828 -2.7985654 2.3769917 2.660965 2.1096973 0.11144737 -1.3158281 1.3798392 0.86740124 -0.75514776 1.8966293 1.7707721 0.8707792 3.796618 -1.5597745 -3.62847 -0.9684851 0.6736468 -0.2488385 -0.62281555 1.0945551 1.147324 0.8623125 -0.19729012 1.1341581 0.8750917 -2.801913 -2.0017858 -0.91119975 0.16137283 -0.026382178 0.89511937 -0.08530466 0.9958295 1.2513293 -1.4297568 -0.24973494 -3.2812428 -2.4331324 1.3139267 -1.2721772 1.646802 0.5080082 -0.12887023 3.4990602 3.5327477 -0.9465312 -2.9833293 0.5006721 2.1995106 -3.641446 4.4957533 0.49119416 0.38711345 2.3337367 2.5701199 -0.18307494 -3.5462246 1.1731188 4.697019 0.2682007 0.583982 -0.62428105 3.8783503 3.2047703 -3.0051737 1.0423565 -0.37855697 1.3648332 3.1094375 -3.943382 -1.7149179 3.1548686 -4.6917152 1.9186184 2.8401136 -0.99373883 -4.174433 0.77554774 -1.3460588 -0.811707 2.3283806 2.4537067 2.9697294 -3.7291021 -0.70279753 0.6681542 -3.9266055 -1.7181726 1.4126318 -1.6437455 3.3737586 1.7308847 1.1578879 0.8664571 0.6927649 -0.091349155 2.8836584 -0.23416847 -0.20867771 -1.2189844 2.5322728 1.2805365 -1.1690215 -1.0469086 1.68681 -0.36683276 -1.0128387 -1.9262652 2.2936149 -0.5655166 -0.7961733 1.6579069 -0.29388005 -0.91036487 5.259983 1.6964886 -0.10247423 -0.3634485 -0.8333375 -1.1307831 -1.2849249 -0.83593655 0.052023523 -0.7762482 0.70232415 -2.7831845 1.8827046 2.3021224 -0.3629039 1.0266755 -0.16482253 -1.3109471 2.8652601 1.425814 1.00423 2.6380975 1.8786569 1.7987944 0.53369987 1.3740637 -0.30605996 2.3542657 0.47855714 -1.4267389 0.06530083 -3.1199105 -2.178255 0.19122505 -3.4972935 -1.182809 1.9784559 -1.2264264 0.56102645 -2.782593 0.2450252 1.8939096 0.4800114 -2.0275817 0.39231697 0.07499129 0.34911615 0.21377972 1.4731337 0.75560707 0.7255925 -2.8444362 -1.0919626 -0.688165 1.5845509 0.39780056 1.8169422 0.38232118 -0.3201253 0.5350992 1.1657891 1.7780243 1.5572839 -0.29766178 -0.5266088 -0.6772487 1.8705381 -1.7705407 -0.5542392 -3.0149102 -0.53039086 -1.6871959 -2.4695063 1.7520877 0.24657807 0.55915093 0.6713576 0.67728114 0.31892067 1.5987278 -0.8142984 1.5694871 2.1700265 0.7936151 3.236667 -1.2637259 1.2343646 0.3399179 -0.53814906 -0.35669124 -0.8143565 -1.1464989 -1.1457613 0.6462002 1.984773 -1.8893704 1.3316925 0.10881921 0.5456849 -0.42367965 1.2524626 0.47398788 1.8798778 -1.1941977 0.5503881 -3.6824987 -0.642786 2.3397515 0.35722393 0.6628437	5-(2-hydroxyethyl)-4-methylthiazole is a 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a primary alcohol and a member of 1,3-thiazoles. It derives from a 5-(2-hydroxyethyl)-1,3-thiazole. It derives from a hydride of a thiazole.
56935841	2.23787 4.4535356 0.7413042 -5.8468256 0.34353867 -6.2916384 -1.8927503 4.15923 -5.158796 4.0273705 5.5019784 -8.086864 1.7670046 0.33113146 -0.02938106 -3.7833903 0.6781934 4.1866083 -9.022217 1.7783282 -4.799321 -3.4423552 -0.7416022 -11.195335 -2.9470167 7.1352386 1.7741729 10.172116 -5.8913403 -5.2120733 -1.0797122 -4.3231916 -0.79105973 6.3074875 7.1201134 6.2480907 -3.5168626 10.712147 -1.8688759 6.7252793 -1.5915023 -6.9750586 -0.18854748 -1.5837764 -9.365426 0.23962435 -1.8901937 2.142028 -1.325026 4.9797077 5.5743275 3.4322104 5.046394 5.478694 3.5876734 -5.070491 0.52398956 -0.34740704 1.1602147 -3.6925528 -0.7600571 -9.684598 0.6233598 10.711008 3.7993586 -0.5240413 0.13962886 -0.21906766 3.8537385 -4.233677 2.1321442 -0.20007788 -5.0086703 4.538739 -1.4759959 0.40957552 -3.3376603 5.9276958 1.3781855 2.0414915 -5.518234 -2.407062 0.7196652 7.1251507 1.931915 -1.4811256 0.792854 2.3658564 9.409993 -5.1083865 2.154315 4.6909814 5.6143966 -1.0298954 0.18639003 -0.35892653 0.5252535 -0.5478761 3.2566102 4.485328 4.053634 3.0017614 -5.203903 -1.9575075 -6.5915484 5.2286787 -0.8544402 1.0054228 3.4365523 8.608917 -5.713312 3.0985763 -8.604563 -2.3443568 -0.117259234 0.048317112 -2.3355289 3.7106528 4.8665857 8.803176 10.560424 3.1639392 -4.0915713 -0.12599906 4.229276 -13.874833 6.7688727 9.877932 -1.9672631 5.5553317 9.496047 -5.875315 -3.4148011 2.4068608 6.1093163 -3.6134722 2.8272297 2.9011211 12.431691 0.3947 -5.779362 1.3194644 2.140572 5.4727807 9.308937 -13.069203 -4.802793 8.045176 -6.4960237 1.2058693 1.5408976 -1.0079308 -7.464579 2.6334496 -3.532817 3.3040795 3.942267 9.411298 12.949735 -0.85596025 -9.6962385 3.5216315 -3.4887702 -6.328933 5.693034 0.26181197 5.564338 7.9486704 -4.278539 5.725438 2.6313558 8.120047 -1.4698621 1.6239774 -2.450043 0.19566394 13.126033 5.010067 -9.6239395 -9.868357 1.9362049 0.91740245 -5.956236 0.9260206 6.9670467 4.717363 -3.8372483 -0.5956428 5.27113 7.8427095 3.648713 11.159275 -0.9515789 -2.2211633 -0.30083582 3.4889867 3.526752 5.373213 5.4935327 0.53232515 -5.055808 0.21665838 3.1742065 2.7951677 2.8501196 -5.858116 0.78529054 -1.4527278 1.775502 -0.11517186 -2.954061 0.6427674 3.8598647 -9.136601 1.9104289 -1.9460756 -5.103167 -3.285233 7.45458 -3.3871136 -2.8839583 5.9125586 -4.21932 5.216656 -15.193982 1.831749 -5.6557403 1.9667645 -5.489584 6.5241103 2.1082063 1.6181766 -3.7297747 -4.5791354 1.7548668 -0.27713767 9.834918 -1.1324624 -5.808045 -2.1648123 -1.3825432 -2.187168 1.8734567 -2.2835295 2.2403388 2.6067042 0.76082927 -2.76987 -4.2594137 6.135769 6.788561 0.15375675 -2.062116 2.477824 2.0017552 -3.0210943 7.0456142 -4.46567 -6.548688 -3.3183432 2.4415085 -5.759485 -1.3132055 -3.0256915 4.4779816 1.2497578 3.719422 -4.9403424 6.708228 -3.6244614 -5.063054 -2.471054 1.7811694 2.8172295 0.87396115 9.820463 -2.7009149 -1.8073539 5.072933 -4.548621 -5.8589926 1.3126688 -2.157401 -1.5270761 7.6824784 3.6599717 0.43977413 -1.4627191 6.988065 4.4507074 6.9738054 1.663119 5.638384 -1.2975738 1.933607 -5.4022403 3.8643138 0.150395 4.607316 4.011732	(8E,10S)-10-hydroperoxy-8-octadecenoic acid is a hydroperoxy fatty acid that is the (10S)-hydroperoxy derivative of (8E)-octadecenoic acid. It is a conjugate acid of an (8E,10S)-10-hydroperoxy-8-octadecenoate.
5460197	1.3234541 2.2246833 0.20122463 -3.9591885 -1.6665598 -4.3601203 -1.2902552 2.6665435 -2.3534482 1.683435 2.5133274 -4.616009 0.4498954 -2.0536408 -2.3084533 -3.5304363 -0.6793673 0.23313117 -4.512357 1.097992 -4.16671 -3.6272907 -2.110033 -4.968223 -1.5118425 3.0205326 1.4957181 3.6806202 -2.291076 -4.336323 -1.0849218 -3.660076 0.2862856 3.8644016 2.9526026 2.2809567 -1.6092082 4.867695 -0.8086721 5.9071193 -2.0118937 -2.3292713 0.34797725 -1.1493677 -5.2116575 0.67381084 -0.856941 0.88187516 -1.8920133 2.053183 4.0591774 1.1135566 1.9589329 3.17626 2.4045498 -0.8753016 1.9443157 -1.6171025 -0.4808827 -1.506898 -0.5591058 -4.076751 1.4556125 4.5762477 -0.72860456 1.0418261 2.076941 1.2310318 1.2650108 -0.17910329 1.0632182 2.752108 -3.9433167 0.042076126 -2.7961776 -1.3600702 -1.6606727 0.6186186 0.3220557 3.0368156 -3.1287253 -2.7305152 -1.1882945 2.7928743 1.6984575 -1.4470475 0.2967291 3.0090232 3.4023104 -0.93672854 -0.94304293 2.3478932 0.3720512 1.7819664 -0.97029924 1.5476316 1.3708686 -0.14899269 -0.564695 1.6166643 2.5378475 0.5469495 -2.1037796 -1.7649791 -3.4860907 -0.115569785 -0.5598956 -0.73101866 0.44368926 2.6321566 -1.6933193 -0.10212367 -4.4324794 0.46271476 0.7923324 -0.23317099 1.8238556 1.09267 1.6817225 3.8574688 3.8134966 -0.12752536 -3.199642 -0.2671916 0.09555173 -4.486102 4.173039 4.86377 0.80102646 0.965047 5.957519 -2.0237355 -2.6310823 1.9493132 2.7042441 -0.6715825 0.6072765 0.89599836 7.745532 -0.45500848 -1.8021659 -0.05738502 -0.22480658 3.564147 5.0932727 -7.194387 -1.8257632 3.9136999 -2.412247 0.7105031 0.9798469 -0.15504448 -4.3818626 0.5250966 -0.63726103 0.7866925 3.7392118 3.8525906 4.786716 -0.91396093 -5.5483537 1.391672 -1.6641158 -4.170061 1.6440991 -2.6912606 3.5342214 3.4809542 -2.7073088 2.0470858 -0.10177511 2.9555578 0.27091822 1.2507411 -0.8690396 -1.5957484 5.958774 3.5472991 -4.1685295 -6.773909 3.0584888 -0.1067293 -2.878134 1.0712006 3.4472728 1.5884972 -2.4017048 1.6585518 1.87363 4.4777145 3.4714186 5.864398 -0.062394157 -1.6373974 -2.037032 0.23670024 1.8250091 3.2161257 1.2438167 -0.9261777 -4.3106146 -0.7366639 2.2955558 3.137736 0.14200607 -2.4709258 1.5948137 1.5047292 1.8257325 1.5258743 -0.65317506 -0.653529 0.5454031 -2.133545 1.547745 -0.34860945 -4.1275153 -1.1603775 3.541013 0.14473483 -0.7596015 2.0047677 -3.3120644 2.5832522 -8.173276 0.7455667 -1.1203043 1.2428703 -4.2663703 2.7714567 0.38892406 2.187064 -4.2011137 -2.752532 2.110361 0.9035105 4.8225355 -1.1429061 -0.4071311 0.007774681 0.52101946 0.32988346 0.5097059 -0.77936137 1.5749242 -1.1419098 0.086380094 0.27895328 -2.003391 1.3280169 4.113335 0.4215044 -1.3997053 1.1503525 -0.3338763 0.057457104 3.351005 -2.5055292 -0.8222265 -1.3709866 1.3404506 -3.7415147 0.36604416 -0.8512593 2.1897535 1.2033272 0.7804063 -1.1908499 3.213861 -2.6987677 -2.7569077 -0.40524054 3.0550215 2.5867183 2.2347772 2.5577545 0.39823854 -1.3222617 -0.27985188 -1.911782 -3.1754897 -0.04778394 -1.0157282 -1.2246305 4.25394 0.047390055 0.231588 0.13943987 2.7181656 0.56491953 6.7273984 0.9810944 3.0127308 -1.7592604 -0.45501125 -4.7656326 1.218727 0.8968649 2.9747894 2.5277011	8-amino-7-oxononanoate is a 7-oxo monocarboxylic acid anion. It derives from a nonanoate. It is a conjugate base of an 8-amino-7-oxononanoic acid.
43708	-1.2606833 7.27504 -8.341118 -3.5476606 2.1615603 -5.4912844 -7.747147 4.00737 -3.6536772 7.264049 2.4488058 -9.888963 1.107783 9.0107975 1.146534 -4.897912 3.3139644 0.5318781 -10.204166 8.214661 -3.7949033 -5.4701576 -9.422108 -10.196899 -3.7451196 4.277927 0.13858998 4.7949567 -3.2053483 -11.564192 1.6668015 2.305295 1.4257445 13.456018 6.9737334 5.3559756 -3.0384688 4.1327868 0.31020927 0.8201241 -3.8644426 1.6814121 3.6239018 4.7359157 -8.440374 0.89830065 9.92358 -7.5045347 -2.1253705 -1.8523376 8.17736 -1.4687539 7.733675 5.5942426 2.399665 -0.34052673 2.8991516 -4.187478 -2.7810464 -5.5379667 -1.4862298 -8.394542 2.3128617 12.203413 -8.687501 1.7424829 -0.4304024 1.7390256 -7.0408025 4.9478292 1.5139456 3.7400177 -12.045376 -5.436048 -6.1414437 -2.2490883 -10.231963 3.783697 10.658701 8.648313 -2.8388534 -5.366801 2.1446264 8.169049 0.64517355 4.3144383 5.9553623 7.2239103 12.904828 -7.591092 -11.204329 -0.88855207 -0.36681783 5.449736 -7.1124473 2.9454222 2.2331333 -3.5189054 0.051474452 3.0262136 4.0041 -8.631057 -8.575448 -1.2212664 3.3682294 -1.3655609 1.0300624 -1.1968944 -5.0905113 10.687535 -4.2363043 -1.5625265 -14.765614 -8.432444 5.710401 -4.5342245 4.6723623 6.09409 3.0239933 10.759639 5.9204783 -5.7017403 -8.205964 1.134909 9.8904705 -10.367588 20.30894 6.61563 0.7063566 9.331606 11.039201 1.7631875 -15.338094 11.036214 16.460726 -1.312043 2.2669656 -0.9012037 11.661539 7.617932 -4.7599277 0.3106599 0.3466587 4.8380527 11.387292 -6.9991083 -5.2655296 13.07103 -12.549929 2.200787 8.681505 -3.9085333 -10.54996 2.290136 -3.2280076 -7.0300655 8.054154 5.152698 7.912401 -12.873834 -7.5679274 -1.0471106 -18.908525 -0.91566384 1.317919 -11.889165 19.850292 9.129478 -0.30338806 0.47387078 0.036583252 -5.042815 15.596503 2.8743448 3.0710166 -4.4227962 9.28859 8.039958 -5.926804 3.1679325 5.720688 -1.9937955 -2.4019027 -5.921162 7.0133324 -3.3360853 -3.9350097 6.243858 -1.567095 -1.7799289 19.387968 -0.14131412 2.6044698 -2.7779253 -3.5100982 -1.4002998 -3.33747 -0.308299 2.4131205 -1.4469564 2.333672 -12.366098 1.3189837 4.4154463 -0.56944805 1.901547 4.826541 -5.2424397 6.4546046 1.9581976 4.8500986 6.6019144 10.981981 10.327973 7.8770638 10.552699 -4.464738 4.467218 -1.963074 -1.4017167 3.6709833 -10.733457 -6.9604836 -0.29980397 -15.797329 -3.9204612 6.0165973 -6.903565 -3.92887 -3.7367454 2.9088054 6.025895 -2.6376243 -5.8763676 0.96796024 7.080324 0.8345693 -1.0558488 3.7142951 1.1035597 2.8390832 -9.268569 -4.485772 -1.7106789 -0.6550268 -3.5093846 9.224039 0.8718016 -3.1345778 0.41205263 10.705096 5.5579033 1.8299198 0.2369135 -4.744587 3.111508 9.323022 -8.43099 1.0892195 -10.560899 0.6409914 -6.461098 -10.50772 1.9266777 -2.685994 -0.43917936 2.9684682 6.293832 7.1329246 7.0599484 -3.3981059 2.9890554 8.217295 11.059223 12.392416 -7.1626883 0.14662343 -1.7035319 -6.478356 -6.5011563 -5.879596 -3.6692228 -1.1852486 3.4961376 3.50371 -2.446965 6.207886 1.1356561 1.0211478 -2.8145607 8.627501 -2.8645868 6.993224 -1.0869203 3.5405536 -14.353903 3.8181953 9.045517 3.6194034 2.1018684	Cefotiam is a cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.
3034048	1.8992796 5.2152715 -0.6592396 -3.8292644 -0.5831142 -10.951179 -4.8141913 1.4900461 -4.0861235 3.8515449 3.5820718 -5.370319 0.23564807 0.49713802 0.64622027 -0.9943152 2.6365838 1.3243806 -4.4731135 7.095215 -6.107623 -0.93929166 -5.631287 -7.70996 -2.3130517 1.2599806 1.5215107 6.7169533 -2.432376 -3.9661317 -1.2911417 -0.77476305 0.71910787 5.78559 3.79115 1.9305985 1.0540129 2.6840026 -0.28605112 3.4336452 -4.131573 0.9906068 3.6641314 2.8167005 -5.0234265 -1.6309527 3.3199286 -1.0698148 -1.6726167 2.5144587 5.3190227 -0.5176061 0.8578641 1.6275699 0.5140197 -0.85274756 -0.4604355 -0.6208799 -3.79872 -0.38632044 -0.27161506 -2.6670005 1.6882943 6.4824924 -4.4425435 2.0468984 -1.3542271 1.9303756 -1.4192224 1.929727 -0.52821386 5.9224863 -5.395681 -0.77985317 -1.7142006 -2.7061563 -5.2202344 2.3931649 1.6228201 5.3391337 -2.3832958 -2.1008162 -0.6217523 5.6255846 0.47330824 -5.6126127 1.3366168 -0.27462178 5.8307223 -0.8206751 -0.4211428 -1.4404835 -2.3092353 4.892198 -1.9411261 1.8984654 -2.847612 -1.4406744 -4.492132 -1.1344793 0.46420705 -1.2700241 -4.138981 -1.3523542 2.7291222 -0.6146363 -2.8003485 -2.7911794 -2.756994 6.591301 -0.29067427 -4.2629194 -3.4628465 0.27314964 4.2403517 -6.5355844 3.3201113 4.374844 3.444524 4.6427445 1.1364883 0.13529767 -3.7650042 -0.034734458 5.222951 -6.5903797 9.081295 4.6185713 0.5045203 0.68110776 6.23173 1.3821214 -8.156224 6.3491306 6.2090583 1.0606035 -0.5070946 -0.6815789 5.1011906 3.101603 -2.3407898 -0.2649986 3.1560485 4.2061567 8.768156 -5.7723007 -3.2606153 5.7173157 -4.8567286 3.0504553 3.7508385 -1.8826888 -6.002396 0.47854465 -0.5161701 -1.3255593 4.2700644 1.8084686 3.7037697 -4.253163 -6.9376936 -1.7647841 -5.7370853 -3.123463 -1.2730172 -5.6306043 12.591142 4.943806 -4.65853 -2.8922064 -3.2067206 -0.5842611 4.922779 0.91070384 1.061042 -3.753474 6.2352533 6.239006 -7.335169 -3.399509 6.4126854 -0.2995453 -3.532918 0.92632264 4.9840503 0.43045747 -4.570006 -0.12125093 -0.2862101 2.8065236 8.898774 1.4456264 0.20081551 -4.5267353 -5.3115177 0.5543042 3.1355047 0.628975 1.7703967 0.68480355 0.48174688 -4.9567504 2.844104 4.8495393 -0.11222923 0.01979421 3.8877213 0.49991563 3.2756698 4.910766 1.8642085 1.801669 -0.3728985 1.8205727 4.5588098 4.0406837 -4.2423587 -1.5848373 0.008103341 -2.1558118 3.540025 -3.1093779 -3.846423 -1.3413119 -8.653532 -1.039985 -1.3422093 0.5958636 -2.9754908 2.2955847 1.6913013 3.7797155 -2.1317387 -0.95181936 1.8169593 2.4487534 0.9065685 0.6534939 -1.0383859 -0.36306897 1.2100012 -3.5010872 -2.894115 0.31564975 -2.2545407 -4.154832 0.82014453 -0.78495514 -6.4656963 0.7405534 6.012995 5.8984146 2.170331 -0.20296535 -2.2643843 2.2855477 3.9675574 -6.8971725 1.0418113 -1.4819885 -2.6514692 -2.6576424 -4.7446933 -0.8923044 -2.9652762 -1.2879465 1.9093983 2.3852193 4.9133043 1.7329266 -0.2354355 -1.5034555 3.6467454 5.8058314 8.469124 -3.6541865 1.1865035 -0.3486688 -5.368674 -2.936002 -5.107962 -3.0879834 -3.225653 2.0438523 2.8173077 -2.6157305 1.4368575 -1.0679934 3.7133975 -1.5250622 6.4104424 -1.4255145 6.124252 -3.3686733 -1.8490775 -7.296923 -0.3722151 -1.04464 3.8696337 3.4377334	Zofenoprilat is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-2-methyl-3-sulfanylpropanoyl group. The active metabolite of zofenopril. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite and a vasodilator agent. It is a N-acyl-L-amino acid, an aryl sulfide, a thiol and a L-proline derivative. It is a conjugate acid of a zofenoprilat(1-).
53320361	4.2231083 8.874474 -1.8477962 -8.66483 -0.6738974 -10.627411 -8.576055 3.5690901 -7.7303796 8.298708 8.174121 -9.595548 0.8583196 -0.39002958 -1.4317412 -3.4078166 6.088394 -1.5484649 -12.9515915 8.267716 -7.5823555 -4.3392987 -7.659044 -7.458406 -4.410662 2.2896063 3.0305376 9.875239 -4.4500203 -9.673358 0.12692918 -2.9839227 -0.28332046 8.481713 6.258552 -0.05842249 -2.809324 6.619616 0.35477614 5.4060597 -8.708341 3.0998316 3.7398765 -0.31276283 -11.1295395 -3.3606386 1.0724263 -0.28995898 -7.8090453 7.0475245 8.482112 -2.3159816 2.510755 3.4700909 4.1853952 0.705068 -0.30871898 1.641185 -6.410256 -2.1693175 4.9045897 -2.861523 3.26012 10.870529 -6.100589 3.6960335 3.4705505 3.674353 -0.5447986 0.23091385 -1.1926011 6.7448187 -11.232875 0.84467846 -2.283472 -1.4928049 -4.7980766 3.6075783 4.627489 12.085496 -8.618445 -6.5386615 -4.7633877 10.33747 2.9768808 -6.965214 3.9817767 -1.1640313 11.208532 -1.1826277 1.6969934 0.14147498 -6.042223 4.5137343 -4.3485775 2.5653071 -1.6696336 -4.7097735 -7.7393374 -0.8089384 3.6587825 -0.42032528 -8.910406 -5.1734 7.957874 -0.20484774 -1.5328383 -5.0143867 -3.5514023 11.135181 -7.977467 -2.4273534 -2.4463363 2.5161707 10.122148 -7.3635006 5.6731167 3.9581318 5.3187094 7.0031524 2.6878893 -0.6326979 -8.273385 -0.5204642 9.812832 -12.35874 11.70887 13.085163 1.2210462 4.566504 12.937767 0.42700192 -12.056265 10.739245 8.476447 -3.1793969 -0.89997363 -2.9287663 10.31874 3.1291432 -1.6035013 -3.1164994 4.588218 6.75361 12.173144 -8.484636 -5.9854913 10.135754 -9.98165 2.1492527 5.9184685 0.25256303 -6.910322 0.2612887 -0.22079052 -0.9804174 10.291941 5.3149085 7.6642632 -6.0707507 -13.169556 -3.720183 -6.615326 -4.9101562 1.1918352 -7.728559 18.262321 6.749872 -9.228023 -4.446636 -5.3437953 3.029305 5.269796 -0.14598233 1.7048396 -5.777028 11.568643 10.113783 -11.010865 -10.19386 6.8942504 -0.6801447 -7.199603 3.0327163 7.8508244 3.0788562 -5.6978536 -0.79939544 4.9814596 5.388647 14.104414 7.291192 1.4810383 -6.1216564 -6.389557 4.8317094 5.9538426 3.2384477 4.2323265 1.3759882 -2.1804705 -7.193374 2.6659694 7.211249 3.826907 -1.2924759 6.1330256 2.894681 6.779612 8.631581 1.5156918 4.093788 -0.13318323 -3.418361 6.1951585 5.27769 -5.91434 -1.4780642 1.8462628 -0.015999943 3.6871471 -7.0219965 -5.7412295 1.1819555 -14.061662 -0.27613172 -2.6486564 -2.9598854 -6.6717567 6.29994 -0.3268091 3.1136956 -4.28096 -1.0540643 1.584858 7.474225 4.2464676 0.30380914 -0.38890725 -2.9344566 3.7193093 -3.0840719 -4.0450716 0.84058845 -2.825709 -7.458534 1.8417296 0.86614954 -5.152827 2.485052 8.278449 3.0033202 0.9706624 5.644197 -1.7103151 7.073068 8.665363 -9.841726 1.4851226 -4.638156 -1.1874591 -5.0350647 -6.0469785 -1.194584 -2.8075423 -3.0977898 0.7465409 4.723955 8.160654 0.07620627 -4.7376485 0.31333607 2.8232687 6.275222 10.64792 -4.3535967 0.5809268 2.3858685 -3.724458 -2.372337 -7.5271144 -9.207809 -3.9286835 3.66867 6.2768674 -6.29535 -0.477303 -0.49035364 4.918061 -3.1157086 7.576604 -6.093476 10.540838 -1.9228586 0.11525264 -10.320631 4.2396784 -0.519969 3.6872838 8.238371	RF9 is a dipeptide formed from L-arginine and L-phenylalaninamide residues in which a hydrogen attached to the nitrogen of the alpha-amino group of the arginine residue has been replaced by a 1-adamantanecarbonyl group. It has been reported to be a potent and selective antagonist of neuropeptide FF (NPFF) receptors, but more recently found to be an agonist at both NPFF1R and the kisspeptin receptor (KISS1R). It has a role as a neuropeptide FF receptor antagonist, a neuropeptide FF receptor agonist and a kisspeptin receptor agonist. It derives from an Arg-Ala.
9795157	-1.5601003 3.3972359 0.99780893 0.9666105 0.69677234 -12.532559 0.8379218 0.17794558 6.430072 2.362184 1.021222 -4.228418 -4.9535494 4.6816287 3.7908688 -2.105547 1.4091041 -3.9098823 -13.748675 6.226871 -4.5090723 -7.5578656 -4.759117 -3.0250788 -4.2499204 0.48354608 0.29155588 3.407547 -1.1754252 -2.4689782 -0.32576478 -0.28390318 1.4018385 5.720714 7.5616574 1.2728908 -3.1594524 5.5300856 0.57404524 -1.0283382 -5.6557884 2.111512 0.16778193 1.9453585 -2.9426162 0.4126697 1.3492789 1.5735812 -1.478716 10.936655 3.1210556 0.19374192 5.944443 1.6849482 5.9160414 1.8408412 -3.909622 4.829583 -1.9952394 -1.8812861 3.3142862 -3.6114306 0.033031985 2.4569323 -4.7674217 0.15458469 2.2368598 2.2957678 -0.06731507 -3.4192102 2.0819416 0.92072475 -2.922138 1.970255 0.23803064 -3.9452045 -8.575211 7.3480554 1.0412275 2.853952 -1.9013716 -4.548947 -2.6534958 1.989503 1.2581145 -1.090621 2.356942 1.9453285 4.0972342 -1.4670043 -0.30950117 -1.1704706 -1.6201947 1.9842881 -0.07680993 -1.641933 6.935763 -0.14491583 -0.3355028 -0.6991446 1.4537077 0.41722625 -7.841885 0.94651437 4.781908 1.8029101 -0.79400194 0.37035954 1.6945243 1.3259313 -6.645933 2.6865187 3.0683064 -2.1325662 6.4821515 -3.5085046 -1.3445128 3.0508559 3.8794515 5.8832307 5.777239 0.9134351 -6.870353 -4.3389425 3.5614011 -8.326501 8.455542 2.839481 -5.772076 4.2888536 0.3975426 1.1616074 -4.4106627 7.460097 9.738191 1.7488486 5.158666 -2.177366 6.432219 6.3263497 -4.3779297 0.23945922 1.789004 0.5850608 12.17467 -1.9815387 -5.3030972 7.530551 -4.9896765 0.42973393 5.9878044 -0.3067649 -2.4369504 -0.022048857 0.021831289 3.7516286 8.627666 3.1195953 8.828543 -1.6208836 -7.5536714 0.94671494 -5.2279177 1.0817158 2.2916276 -1.6917933 13.659611 2.8681273 -5.381542 -1.09879 5.7775087 6.0953918 4.7092814 -1.1649144 -1.5886636 2.1024096 7.406343 6.6248407 -0.90109414 0.10123055 -5.329322 3.596359 -5.561135 0.014552202 1.4690148 -0.13283317 2.3425114 -3.9202409 1.6318367 -0.75176835 4.34568 3.9519987 2.7292259 4.177974 0.45703727 2.2656941 2.5392294 1.2881955 0.00014159083 0.044673786 -1.1713054 -3.0721192 4.4143248 6.4427023 3.458074 1.2076342 -1.3874841 0.16271585 0.6202879 5.142097 0.053614646 -0.775799 -4.4114985 -0.9338033 -1.6302372 3.8534753 -0.52342945 -0.90488476 1.350764 -3.8953426 -2.7029705 -1.2550576 -2.057717 5.025403 -1.2960656 -6.2917037 -4.502519 2.2865553 3.350226 1.8597019 0.8901093 3.290016 1.813771 2.3630881 -1.8913214 0.036633994 6.687099 0.037905805 -7.8947444 -3.36846 -2.4400806 -1.9556115 -1.3452475 0.49999762 3.1188936 1.5792582 2.692143 -4.761106 -1.963954 -1.78819 1.0787162 2.8063161 -2.5357158 3.0315576 1.941347 4.1578794 -0.105813324 -7.2739587 -3.3720431 1.5877653 -2.8631182 -2.8693414 2.285689 0.51750535 0.45999187 -3.3640122 3.6863196 2.3903244 3.0481017 1.3466932 0.47400844 -0.5105464 -0.019384399 2.2286112 8.639433 6.801483 -0.09423795 -3.9935946 4.685573 1.632243 -0.8295295 -2.4627204 0.04218194 1.7644793 6.751879 -5.7828603 -0.8833575 -2.8016877 7.435374 2.7875397 3.7123582 -4.633404 9.615036 -1.267012 1.1994804 -6.569665 -1.3846848 -1.9328494 5.3538795 2.5370462	D-galactose 6-sulfate is a monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 6. It derives from a D-galactopyranose.
568153	1.270945 2.0093844 1.3033059 -4.268944 2.0074012 -4.997172 -1.9206079 3.6412766 -1.9030805 3.1938982 3.0397315 -7.0540805 -2.2083175 0.5484593 -0.27085072 -2.8672557 -0.04368051 2.8565602 -11.365014 0.19957635 -5.11748 -6.2313824 -2.107228 -9.221503 -3.278502 6.822027 -1.731036 7.2857676 -3.610228 -5.514345 2.5946286 -3.6258192 -0.7643889 5.2137794 8.494914 3.0202308 -5.973906 12.145578 -2.8247516 4.0324616 -3.5567062 -5.081448 0.10561088 -1.5751224 -6.722121 -2.075648 -2.474444 2.5233562 1.973355 8.465274 4.6077003 1.4527776 5.9212427 2.8501427 5.601368 -4.702667 0.09051877 0.14075524 -0.12459333 -1.1130018 -1.2455012 -8.601586 0.2787145 10.304903 4.9339533 -0.75920486 -0.14608367 0.972671 2.826372 -3.8146489 -1.4289382 -2.0319052 -6.3743973 5.7029953 -0.32747665 -1.4838591 -3.2849607 6.5304503 0.28052968 1.4573064 -8.014226 -0.98563194 -0.02378501 6.123086 2.7251635 -0.89794016 4.3790674 0.3214933 9.512705 -5.73952 0.84071094 6.4768496 4.384728 -1.7038754 -0.29465944 -1.164425 1.4572471 0.80313367 6.349457 4.7388997 5.3572507 1.6714433 -5.209753 0.8906164 -3.862149 6.6041245 1.9504259 0.0941491 2.0401921 8.150567 -4.769548 6.4077406 -4.8504815 -2.1632428 4.0737543 -2.9979727 -0.52560127 2.8666425 6.2851076 7.816432 9.125623 4.4895062 -6.2689695 -0.7890101 4.0529785 -14.90133 8.834533 7.4797397 -1.3763869 5.850336 8.088601 -5.697619 -6.130921 7.151521 8.263955 -0.9519639 5.156081 3.1380365 10.824472 2.63385 -6.484622 0.4077771 -0.46397337 3.8072724 9.771298 -10.040017 -5.609026 11.25818 -9.006566 1.137434 2.650405 0.46504217 -6.079137 3.2946932 -5.314812 2.6747885 6.6141005 8.660487 13.0539255 -2.200001 -9.482707 2.078502 -5.638418 -5.529052 6.2234154 1.83984 8.270864 9.526394 -4.9130087 5.0839195 4.9175396 9.366795 -1.1873119 1.1965606 -3.9681373 -0.8694855 9.925165 5.558402 -8.703113 -9.825875 -2.0470307 1.9742024 -4.839806 0.36919352 4.7874484 2.1199536 -1.6556312 -0.54944104 4.8655043 6.6388245 1.6810062 9.757915 -2.702193 1.4372709 0.80700874 0.9921992 -0.31946278 4.377741 5.087548 2.2629907 -5.002225 -0.999917 3.1344154 6.32909 1.9341818 -6.02572 -0.51157343 -0.0600987 -1.1853986 0.4659593 -3.3202598 -2.337631 2.8310046 -8.970762 -1.3995247 0.75068325 -3.4610615 -0.8048319 4.716369 -3.600241 -2.9737043 2.9624534 -3.2099092 4.271658 -13.9177 -0.004749641 -6.149274 -0.888732 -3.6009154 6.1394043 -0.96119213 1.345679 -2.6386774 -3.1345737 -0.87872636 0.42826775 9.759802 0.50305355 -5.769566 -1.0121992 -1.8527728 -3.1975682 1.0557156 -1.3369476 3.7246118 3.778512 4.4396367 -3.1278594 -3.194207 3.0709543 5.694443 -0.046094835 -2.3446245 3.8167732 2.3284216 0.019481003 4.84399 -8.080646 -7.047383 -3.0152066 -2.0312438 -3.5049548 -1.5932726 -3.4084759 4.02302 -0.6647837 1.1826701 -5.2214565 7.9822583 -1.0801969 -4.052185 -4.913448 1.6067066 0.6429608 2.322695 8.553676 -3.1317072 -3.6187203 5.9305167 -1.8680493 -5.12443 -2.1504104 -1.3739412 -0.30025342 6.421041 1.2792349 -1.1491952 -1.8297967 8.285191 5.0997124 5.824334 0.8814532 6.9931407 -0.89607334 2.8305428 -8.017176 3.9179232 -1.2693927 2.1857853 5.3544874	4,5-dimethyl-2-pentadecyl-1,3-dioxolane is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 4 and 5 and a pentadecyl group at position 2 respectively. It has a role as a metabolite.
6991986	-0.56787705 1.223537 1.3460325 -3.179624 -0.18942177 -4.9619 -0.34930894 0.63400674 -1.4365184 2.0810804 2.3747263 -2.9803028 0.26266283 -0.6607932 -0.042975068 -1.8894961 -0.4745166 -2.1636267 -3.089103 1.783673 -3.9480598 -3.7807763 -3.3143 -4.5915885 -1.5560243 2.225823 2.4402099 3.5417004 -1.5470083 -4.6947517 -1.1716521 -2.9743257 0.020486992 3.8573291 2.853673 1.8837475 -2.4360988 2.966147 1.1275833 4.994161 -0.1465904 -0.8112236 0.56253546 1.3405778 -3.554623 -0.16058591 0.47102544 1.1516072 -1.2112675 3.1188202 3.6736386 -0.48768514 1.9028683 3.288083 4.5650387 -1.0105523 2.2921119 1.0104016 -0.81527084 -0.78942144 -0.3552687 -2.2249153 2.532459 3.266706 -3.0903962 2.0086112 1.5908637 0.8516155 -0.4452862 -0.17241561 1.0636032 2.113174 -4.546027 -0.4135981 -2.7322743 -0.62964517 -3.5155797 -1.6779945 -0.39501873 0.73210835 -4.5790453 -1.6589468 -1.9321998 2.7028158 2.330843 -2.4217935 -0.8269359 2.082213 1.0251218 1.1190866 -1.0339819 2.099449 -0.020732924 2.8814507 -1.3886718 -0.005743131 0.7822279 -1.1748701 -0.780415 0.5952031 1.2908299 1.4790164 -1.3268456 -1.2767539 -1.4038776 -1.2162135 -1.2589542 -0.15846683 -0.13808396 4.2803483 -2.7962208 -1.5088016 -3.5777664 0.5622331 0.42913616 -2.431106 1.3378755 1.7710457 2.7220414 2.9061441 1.7602646 0.86412406 -0.77942175 -1.0872933 1.8179219 -3.4215353 5.9421735 4.445147 -1.0487058 1.608839 3.985747 1.0842296 -3.9927506 4.9153957 1.6681626 -0.117311485 -0.8723429 -0.23047923 6.9674397 1.2397137 -0.63069296 -1.2804857 0.72367525 4.6802135 5.2166777 -4.1664042 -0.20641074 3.0729449 -2.702425 0.26556528 -0.90329814 0.64497495 -3.1408355 1.0765121 0.1532604 -1.4998865 2.0175827 1.6938503 4.4535236 -1.6266787 -6.542759 1.2858187 -1.5624007 -4.080303 1.0850903 -3.1793618 3.4302902 3.596594 -4.1564455 1.531279 -0.15273228 3.0479708 0.19102313 1.4634004 0.34532782 -2.4571004 6.1311264 5.4441657 -3.463571 -6.221297 3.2109363 -0.5519918 -1.8036077 1.9398361 1.9328821 0.9799823 -3.0725906 -0.052357823 2.0372205 2.9354339 3.9743645 3.6712902 0.8348316 -2.134014 -2.0049925 0.8558703 0.67435277 1.1703286 1.8361795 -1.2004765 -3.1106427 -1.8109891 0.93327934 3.5214217 -1.7776821 -1.2050418 2.6180012 1.2973644 2.0386176 1.511328 -1.4664006 -0.39724997 0.26517868 -0.9329707 2.4869497 2.3020537 -3.948486 -0.58551836 1.5985495 0.79943573 0.111569926 2.437764 -2.7667239 1.7461635 -5.6733623 0.3959568 -0.2823375 0.9488185 -2.9877155 2.3343332 0.30883044 1.4671086 -4.054091 -1.9364146 1.6820234 1.131913 2.301623 -0.683602 -0.61845046 0.78632855 3.0895677 1.5183244 0.68713266 -1.9628898 1.0479107 -2.0350475 1.6586 -0.41085422 -2.4723625 0.8610259 3.3220348 1.2143545 -0.122151434 2.187078 -1.316997 -0.34600928 4.0491533 -3.1401234 0.41410518 -0.7838021 2.0063207 -2.6876373 -2.13224 -1.7253746 0.5770883 1.6593103 2.179566 1.64475 5.0454683 -1.7345378 -0.91961336 -0.5876469 3.9752207 4.921861 3.6935086 -0.6599813 0.71153903 -0.2663595 -0.81477153 -1.5413384 -2.8526285 -0.13092998 -1.162487 1.029775 3.5889592 0.11734 0.75128055 0.380539 2.2611935 0.19802931 7.287816 0.60547435 2.901649 -2.4870946 -0.7885844 -3.871091 -0.6541374 0.3791656 3.566535 0.2761057	N-acetyl-D-methionine(1-) is a D-alpha-amino acid anion resulting from the removal of the proton from the carboxy group of N-acetyl-D-methionine. It is a conjugate base of a N-acetyl-D-methionine. It is an enantiomer of a N-acetyl-L-methionine(1-).
99309	-1.7096503 2.9117053 -1.984671 -1.6022927 -0.6289515 -2.4884255 -1.3261064 2.005359 0.3752155 0.6026331 1.954323 -2.6269975 1.1682976 2.5871933 1.065887 -1.4836088 0.51403224 -0.13629702 -5.148543 2.3979752 -2.7864447 -2.3071604 -1.4160713 -2.1021295 -1.5219872 -1.3210238 0.30735543 2.492544 -0.7577339 -3.6543722 0.054947704 -0.78538406 2.2202106 2.912056 1.9762323 3.054859 1.1880925 1.0929754 1.3872185 0.2983362 0.49202836 1.7558819 -0.03088165 -1.9475864 -2.0572119 -0.9061346 2.4716258 -0.1707221 -0.34057334 1.7106402 3.4773514 -0.57490915 1.4548743 2.729783 0.7300973 -1.3722147 0.43500343 -1.5303396 -1.8581729 -0.7370579 -0.108851254 0.5196792 1.2464457 1.1236386 -3.0612242 2.1907096 0.6252582 1.4673319 -0.29679066 0.99459213 0.7101375 1.4144561 -3.213844 -1.0242771 -2.1140492 0.2093816 -3.2675347 2.0201712 2.2550592 3.4174562 -1.4777749 -2.4766133 1.16336 2.3376608 -0.4682293 -0.60740066 0.919585 -0.61951613 2.683863 -1.9058788 -2.3910112 -1.6846337 0.080592 1.9044688 -0.33397186 1.1833006 1.172484 -0.6809778 -2.0253108 -0.642901 -0.5411173 -1.2893646 -3.0016625 -1.6871192 1.8596841 -1.0319989 -0.019805431 -1.4436231 -0.7703586 2.6587143 -2.183687 -1.9598776 -2.7387702 -1.4966017 2.5702024 -1.5403247 2.0351765 1.5437227 1.6667616 3.1859632 0.77433753 -1.0599937 -3.5000432 -1.2712021 3.5712414 -2.236698 5.7265873 2.3720202 0.24889006 2.179104 2.88216 0.8455016 -5.0414968 2.8489134 4.8771515 0.2960207 -0.112620905 -1.4800107 4.586684 4.462266 0.54699075 -1.384795 -0.019674838 3.4103494 4.3677883 -3.3532455 -1.5434234 2.811387 -3.6578596 -0.3703516 2.5981693 -0.32026923 -6.771705 0.8642178 0.0713692 -2.2105722 3.221793 0.6541193 2.0238562 -3.949396 -1.7389987 0.19869985 -4.2616305 -1.2917563 1.8329748 -3.6556158 4.988708 2.3612936 -2.2704804 -0.9859542 -0.39888847 -0.61679125 3.0126119 -0.78987557 1.3809595 -2.0816019 2.5360992 1.5731201 -0.8371138 0.2204533 1.6728703 -0.91343117 -0.9727353 0.75270224 2.2406602 -0.8420639 -2.695283 2.100161 -0.55151486 -1.0745344 5.2121363 0.73932374 0.28314152 -1.8261597 -1.0764391 -0.1481449 1.4688182 -0.8314196 -0.03169845 -1.095546 0.24795158 -3.4704392 1.5051153 2.7279923 -0.571502 1.9991692 1.1923803 -1.2457227 2.8632216 1.7847221 0.97629595 3.163862 1.8902284 2.365728 3.066591 2.225271 -1.1019526 1.5542852 -0.8450871 0.6374557 1.1489202 -3.8967044 -3.5324838 -0.72843635 -3.2230253 0.37732765 2.18594 -1.6858988 -0.034622043 -1.4471116 -1.2805281 3.143935 -0.3114973 -1.7084548 -0.055443764 1.1045743 0.09793314 -0.027342204 0.66885173 -0.6523547 1.4411077 -2.6922998 -2.1325712 -0.90003 0.52057165 -1.2181648 2.5999982 -0.16343002 -1.6818918 0.069117635 2.9983263 1.5010655 2.1372821 0.40201426 -2.0311148 0.739313 2.1279366 -2.3260424 -0.0789914 -1.8660434 -0.6075413 -2.1383762 -3.1740022 2.3553805 -2.7648876 0.5827439 -0.8393924 1.1090139 1.6188959 -0.031777807 0.45380902 0.11695456 1.2596247 3.2936113 3.7510238 -1.7303375 1.6092517 1.5666654 0.54145086 -0.27383912 -3.2511985 -1.377464 -0.28176576 2.2263706 2.6811936 -2.1655111 0.05090486 0.16969606 2.1021101 -1.2693983 2.4735389 -0.5454686 3.4354954 -2.3541486 0.16335048 -2.9002047 -0.077735744 0.60933304 0.92816 0.9982926	N(4)-acetylcytosine is a pyrimidone that is cytosine bearing an N(4)-acetyl substituent. It is a pyrimidone, a nucleobase analogue and a member of acetamides. It derives from a cytosine.
86289750	-0.18550771 6.628326 -1.3292857 -4.4944215 0.19856122 -11.882193 -4.153108 4.899098 0.08346617 2.5461595 3.1167402 -6.671044 -0.8638402 6.1778483 2.4602377 -1.7322254 3.9726183 0.8477336 -16.763086 7.274172 -7.28712 -8.122756 -2.8216689 -9.67092 -4.8004103 1.2848778 -0.046862245 11.435929 -3.4148288 -6.956173 -0.6039534 -3.7051835 1.6807386 6.840138 9.592097 4.812387 -1.7264107 11.14487 -2.37452 4.121011 -5.4655113 0.9075783 0.6784978 -3.7442632 -6.715239 -3.7671852 2.5619135 1.5683843 0.2894189 9.832639 8.386031 -1.1569843 6.5792623 3.7100716 5.0621996 -4.6887197 -1.9291383 -1.3508704 -3.8112345 -1.0678561 -1.483331 -5.60189 0.7729923 10.08149 -3.0353568 2.3013337 0.3986771 2.0950198 2.8626041 -2.9493306 -1.0007513 5.2629 -7.948519 4.257293 -2.0955508 -2.225839 -10.55278 9.0391245 3.856385 9.59953 -6.434128 -3.9053464 0.27787927 5.7726216 0.411881 -4.297841 3.705512 0.06008932 11.227332 -4.80893 -1.9968145 0.24709107 1.2906802 2.5562177 -0.85214955 -0.19993359 1.6755947 -1.0445694 -2.672789 -0.8347145 2.0760846 -1.687253 -8.497963 -4.0632124 2.5447557 3.5518856 -0.5637181 -6.2660375 -0.07272109 7.185067 -4.257174 -1.8505132 -5.071903 -0.69521666 8.54734 -5.8748064 2.749628 4.9472675 5.9336824 9.035252 7.1659517 1.2140293 -9.6081295 -1.8289729 7.0942645 -16.20332 12.174479 9.160661 -3.7217813 4.8394766 9.72187 -2.558696 -12.0866165 8.550034 12.625268 2.3779805 0.9561933 -3.256412 10.683025 9.547531 -6.528823 -0.15960647 -1.1321976 5.97519 15.948922 -11.520012 -5.2341523 9.912288 -10.88084 3.6314225 7.90159 0.011161834 -14.500272 3.1933596 -1.9980316 2.4158173 10.900426 6.717629 12.389269 -7.740024 -11.77364 1.5453598 -6.6826015 -5.8210745 4.223592 -4.423609 15.78039 9.733913 -8.057525 0.42115057 2.2614486 6.278971 4.0345182 0.4248681 0.36939973 -3.3658462 10.66721 6.9455385 -8.413669 -7.212952 5.461119 -0.9439456 -7.7775054 0.81750655 7.2886467 0.36678994 -6.5201287 0.32665044 1.7113159 4.342989 9.727661 6.345442 -0.2979252 -1.8348701 -3.277451 1.5434561 4.996504 3.1479208 1.9760871 1.0180732 -3.1516702 -5.489162 5.3369594 7.7928004 2.1783392 -1.1781727 2.3273013 -0.5892091 4.3533525 5.545413 -0.77307 2.324447 -1.5737095 -5.6205597 3.3909345 2.6158748 -4.778728 -0.36794314 3.4692519 -4.2721877 -1.0402119 -1.6661851 -6.363123 2.9982622 -13.686511 -1.3866158 -3.7322266 1.1820769 0.12411027 2.4861865 2.6024847 5.7352414 -0.8488011 -2.3796816 -1.4490565 1.0248243 8.267112 0.38669622 -4.791051 -2.0093858 -1.1631641 -3.5982773 -1.8394804 -0.21234378 3.2579045 -1.9158165 2.3329837 -1.7034739 -5.654993 1.6221381 6.9575143 3.5572743 -1.6409403 0.7625569 -1.8846618 2.1602957 5.4909987 -10.958253 -1.4265511 -2.2736378 -2.6088407 -4.1930943 -4.4154606 -0.9530642 -1.699437 -1.0737844 1.6538453 -1.9945656 5.987086 -0.45821273 -0.35348365 -2.9753654 2.9680648 6.670983 11.087758 3.410184 0.8712183 -2.003499 1.3444703 -2.5768254 -6.733375 -6.749143 -2.8081963 3.8380625 5.666725 -5.136112 0.30870607 -3.1834397 8.409604 0.417289 6.271147 -1.1063569 12.580398 -4.079178 1.6127558 -10.956992 1.6338328 -1.6811182 4.2006226 6.5377407	Icas#16 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (9R)-9-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#16 and a (9R)-9-hydroxydecanoic acid.
10958189	-1.3624884 4.21045 -0.94745016 -7.9193063 -3.677897 -6.9306726 -3.2704296 0.8095417 -4.5582104 -0.25513828 6.7509174 -8.068604 2.3274932 3.2245927 0.25507426 -2.6817179 -1.3054875 -1.7154497 -7.7514896 4.235915 -7.8150826 -2.7032714 0.19801833 -6.124119 -3.7164764 -1.7235287 2.1081676 7.79812 -3.110888 -5.897561 2.5341358 -3.5555549 -1.4715734 6.5301757 4.1753726 6.050458 0.6169131 1.5657643 -1.6014129 4.5835915 -1.0251396 1.5135697 -1.578996 -4.8113337 -5.933074 -3.7435126 5.874664 -0.84183073 0.15085608 6.1517563 7.940157 1.8420904 0.5387826 2.8617363 2.3518057 -1.098512 3.8747377 -1.1425453 -2.324269 -1.7384114 -1.9352751 -3.9523156 3.9500306 5.3273883 -4.1533084 3.7205882 4.1311564 3.6380422 -0.40013218 0.16434488 -1.6517234 7.296322 -7.5133185 -1.2005156 -4.004917 -0.3830043 -6.839245 3.0106366 4.2944446 9.4659605 -2.7682855 -1.2369334 -1.7956643 4.2143874 2.1062868 -4.145227 0.94878745 1.3553296 9.49514 -1.7313677 -3.7278767 -4.325044 -1.3467519 4.389444 -0.34406573 4.9103665 1.760129 2.665494 -5.871524 1.8435708 0.51457393 -2.8376873 -3.15817 -2.2514927 1.2094201 -3.0115726 -4.035999 -3.2104 -1.7419374 4.8647933 -4.6083584 -7.4824414 -7.283835 0.14079176 2.5675337 -1.7504673 3.1741462 4.9368434 0.030076265 4.7413125 1.4503436 -0.8480401 -2.6087584 -0.4461335 5.7104144 -8.167174 9.96366 8.677856 0.56512374 1.6879121 9.374471 0.2178404 -9.134241 4.3485374 3.178217 -0.31164908 -4.095745 -0.86943144 7.348995 1.6140974 -3.718799 -2.9669914 -2.4216328 2.2896779 7.9298086 -10.896443 -1.2835302 2.3949122 -5.596745 -0.95359486 2.0807254 -4.206405 -9.47556 4.712533 0.66990286 -3.198232 1.1858906 1.901682 3.5713613 -6.911722 -3.4545128 -0.9805318 -3.0497653 -6.1971674 1.2521528 -3.0550168 9.567422 5.1530604 -3.7824965 -1.0936122 -1.9595537 4.4697957 2.343544 2.7549152 -0.80141324 -5.5963345 6.971389 6.49841 -9.01441 -8.398441 6.567463 0.3641253 -2.5962143 3.484617 3.5650725 1.945427 -5.5896235 4.957598 0.6873232 5.041043 6.2282076 3.6776297 1.1497345 -6.192753 -0.49048603 -4.214546 3.5420074 1.9077773 1.3898203 0.010010429 -1.1678543 -3.3777065 2.0272088 5.0894837 -1.2481691 0.39578372 4.1427817 0.8794265 5.546915 2.86359 1.2025464 -0.25448683 -0.546803 2.1322653 0.49850997 5.3955817 -4.2224827 3.7685995 1.9160887 0.25661516 0.9727674 -3.6437542 -6.050745 -1.1441301 -8.788608 1.7599851 2.617616 1.2897143 -4.1968503 2.7590637 4.059861 8.569848 -4.4805384 -4.921013 3.9574685 1.5678087 0.96649915 0.62073135 -0.2824562 0.56048936 0.96078277 1.8662952 0.99925387 -1.1603501 0.59637773 -2.0848572 -0.0805034 -0.27495828 -5.471268 1.4144334 3.6531382 4.1272655 2.7045977 0.5362327 -3.9118607 0.14271414 3.88911 0.050255086 2.2127926 -0.33763885 0.29818124 -1.5285162 -4.16668 3.3990173 -1.5177965 2.391339 -0.10629371 3.1508517 3.125881 -0.31141478 1.0255818 -3.7163777 -0.20318735 4.3598084 8.93027 -5.281701 2.9819257 4.2251325 -0.58891 -1.012409 -7.107203 -1.2612963 -3.6312158 8.110733 5.8022175 0.67343515 0.5927026 0.32682782 3.4684377 -1.7836258 6.708086 0.9437109 6.830551 -8.0804 -2.543027 -8.818316 -2.5099986 1.3138229 0.46162727 2.4490542	Iprovalicarb is a diastereoisomeric mixture comprising equimolar amounts of L-(R)- and L-(S)-iprovalicarb. It is a systemic fungicide, specific to oomycetes, used on potatoes and grape vines. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a diastereoisomeric mixture, a valinamide fungicide and a carbamate fungicide. It contains a L-(R)-iprovalicarb and a L-(S)-iprovalicarb.
441586	-5.0919147 2.8894122 -0.52718556 -2.066688 1.7667166 -5.7483616 -6.6878614 0.1933713 -5.1895986 3.393336 7.459693 -8.151468 2.6993113 11.785084 6.4570537 -1.5551069 2.650112 1.2350547 -10.427371 6.233079 -3.2614033 -1.2290715 1.4371582 -8.718295 -1.173668 1.1067171 -2.262813 9.814685 -1.9853333 -3.7414875 2.5588548 -0.7651891 1.9553386 4.983367 0.7734757 4.462978 -0.44005615 4.658861 0.5928071 -1.5823815 -1.2472802 2.4567604 0.42992598 -6.6979733 0.8216097 -6.8125234 7.313607 -6.5320406 1.7047153 3.938791 6.139557 -2.4911761 4.187413 3.4732132 -0.60062665 -0.402574 -1.9531914 -5.088797 -4.719701 -1.8182379 -5.87014 -0.91657126 -3.3823 6.4008794 1.0159969 -1.8499463 -0.64516175 -2.733821 0.5460049 2.579662 -0.39209902 0.2674121 -1.533912 4.1286135 -2.3762567 -1.3309581 -5.0132065 8.256399 6.8523607 6.8504114 -0.044016376 -3.4208088 0.31585032 -1.0136061 1.5344243 -0.8059218 -0.003062278 -2.8596485 9.88056 -2.5331848 -2.2627332 -3.032479 1.223772 -0.8977846 3.297174 1.1666834 1.1637005 -0.011357024 -0.7813693 -0.13194291 -1.182751 -5.3476562 -4.8349185 -2.97233 1.7992334 4.8191924 2.0118032 -8.557599 1.9275051 4.2931347 -4.891473 -3.5448978 -8.5784645 -3.7095072 6.2566204 -2.3820846 4.115254 2.4863925 -0.5633186 3.6977942 4.086877 0.4879915 -3.7296066 0.39064386 8.353601 -11.136568 6.3476615 6.331542 -1.8960223 2.878255 6.685657 -0.07697726 -8.777254 3.0596397 6.767278 4.328358 -1.5909036 -2.1258962 3.576303 3.7086463 -6.0380626 0.45615104 -1.8078153 1.3131771 8.752302 -8.395442 -0.49391022 0.9332484 -6.4298134 4.4631996 8.369981 -5.0630054 -11.482543 3.3450027 -3.2121356 2.1098871 4.248742 -0.12131057 4.324801 -7.3428392 -5.1393433 -0.12726906 -3.9824479 -2.4154632 8.792183 -2.7724195 9.721058 7.7545304 -3.1933134 -0.7138389 3.3917792 1.5445263 5.108447 0.47618786 4.165602 -4.9824824 5.768971 2.1745596 -9.843003 -1.5753233 7.2273226 0.15419617 -5.8805532 -2.3038988 5.5203238 -1.3997159 -6.63483 4.273459 -0.8617604 1.4393396 4.42408 -2.4709544 0.6479524 -1.732202 -2.460103 -1.2758882 1.7160914 -1.271739 1.3337985 0.42434907 2.0070534 -6.7343116 2.2430477 1.4133013 1.6499022 -0.3476278 -1.6239187 0.6741768 3.9731834 3.318054 -3.5400848 6.1299214 3.803801 -1.6296594 4.8041244 1.9581844 -3.4105103 6.1619563 1.0475668 -2.4740868 3.8126402 -9.124834 -6.761564 0.066394925 -7.7271185 -0.86023575 7.5378547 -1.54856 -0.46814093 -3.5676522 2.8058228 9.682766 -0.86779463 -4.4532666 -1.2376642 2.9750745 -2.4414756 -0.13471925 0.2067694 0.520819 0.18483686 -2.693419 -0.47703832 -1.2796962 -0.96888363 -2.0025456 3.8754768 -0.7608488 -4.234753 2.6696556 0.0793545 3.8418493 6.334182 0.4421372 -4.371943 -1.539825 2.2811172 -5.7522955 0.2960195 -5.7556643 -0.8590995 -3.5746145 -5.0418086 3.21663 -4.34173 0.44816256 -1.9145167 1.0120711 1.0206747 5.483875 0.32246488 -3.8009815 1.5040499 6.784275 11.568383 -4.87388 2.2534323 5.16687 3.6308281 -1.4520547 -10.036591 -8.414037 -8.731964 7.148561 5.8935146 -1.8503906 7.9029465 -1.1966937 5.77423 -0.6452435 1.8552756 1.842116 8.238455 -3.242334 3.1133704 -4.617449 0.86908233 0.80862665 2.8386538 6.385281	Belladine is a phenethylamine alkaloid that is N-methyl-4-methoxyphenylethylamine carrying an additional N-(3,4-dimethoxybenzyl) substituent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is a phenethylamine alkaloid, a dimethoxybenzene, a monomethoxybenzene and a tertiary amino compound.
70678771	-0.013262719 4.551552 1.9481952 -12.780531 2.8147283 -13.416472 -7.173397 7.712761 -6.9411025 3.8992 11.629608 -17.52022 4.2600245 6.9069047 5.0524926 -4.5215125 2.9301884 5.4408755 -17.710667 2.9419167 -8.84741 -10.721408 2.2908697 -20.157124 0.20556545 5.523692 1.0869504 16.001398 -9.47467 -7.881006 0.36983168 -7.0039186 0.38201702 9.269924 6.457986 8.995961 -3.823248 14.339059 -0.92973393 5.5047626 -5.9651937 -7.9794345 0.3046099 -11.326575 -9.781975 -2.2527633 3.6532753 1.4255996 1.5338142 15.4979725 11.905973 3.601268 5.8906937 8.459031 3.714122 -5.0863347 -3.8846414 -5.4375196 -2.2287037 -3.662 -7.000725 -13.829711 2.0171237 14.363173 5.849568 1.0628159 0.9908658 -2.0226707 2.9424336 3.31948 3.599121 0.9634407 -7.65123 7.398935 -6.377504 -3.552674 -8.301202 14.870592 9.132223 8.9463415 -6.405658 -4.823701 -0.673229 6.3749766 4.0175705 -2.4690704 4.9735293 1.1879945 21.62905 -7.748337 1.9821577 1.4690163 3.516186 -1.4128323 1.8463237 -0.11378342 3.56122 0.7801742 -1.1093483 6.0889854 7.2112093 -0.7977188 -12.504775 -4.2907605 -4.8934016 5.773899 0.4648753 -4.083405 3.521816 9.335529 -8.350488 0.63557106 -11.123734 -1.3076754 7.6206512 -5.1613674 1.7035677 3.0183537 8.18971 15.653351 14.011618 3.330315 -9.946812 -3.884064 9.985809 -20.263193 12.760365 18.918207 -1.0065078 6.945557 15.380378 -4.5658393 -14.103818 4.421253 16.531878 2.4886487 0.92641836 1.7849776 20.651974 6.1197453 -11.718032 -1.1296239 -2.7527971 7.730816 18.531542 -23.580688 -5.44647 8.896256 -13.864389 4.463369 9.470552 -2.1504307 -19.975346 5.4209895 -7.274359 5.5517645 12.2045765 11.275308 14.195771 -7.8808236 -13.224895 1.6100101 -5.4024315 -12.559477 12.60302 -2.971043 16.057455 11.575905 -8.119677 3.1238787 4.2425838 13.26811 3.7388783 1.6294479 -1.5278554 -4.19028 18.302818 8.322438 -17.257847 -13.069213 7.8597975 -0.64293265 -14.122738 -0.66034925 11.0619755 3.053015 -8.531147 4.784359 4.957549 12.149323 8.344506 14.758213 -2.145757 -0.85313797 -6.7926126 -0.51821125 5.5237594 4.693168 3.2580862 -0.7668196 -6.1135263 -8.125464 5.7300754 6.142764 -0.8644044 -8.207811 1.1989738 -0.8416998 5.7938423 5.3752923 -5.6235995 3.8436384 4.5419264 -10.004587 1.9571528 0.94358766 -8.838648 1.1349189 10.122062 -5.923105 -2.2411065 0.50875115 -11.78276 4.6010365 -24.500933 2.2109818 -1.120816 -0.80424756 -7.1428437 1.7861128 5.4540834 10.964207 -4.2583246 -9.468907 0.31068313 2.2748318 10.827654 1.5145029 -2.9907465 -0.4579724 0.46616608 -4.263112 -0.0867996 -2.0315518 5.547354 -0.034841746 4.4495034 -2.6625512 -6.5912876 7.632026 8.146449 5.85535 -0.14849287 3.2093062 -2.6109138 -3.739127 8.747643 -10.636594 -4.4522347 -8.356662 2.5598783 -10.24978 -5.198202 -0.47515035 -0.6069896 1.4391606 0.5109941 -3.3041031 8.946235 0.4895795 -2.417043 -7.766267 1.7335521 13.9003525 10.68826 6.4212446 -1.2060688 0.15985972 7.568637 -4.33534 -12.068924 -6.877334 -6.874137 3.320539 14.735014 0.22362307 5.9414444 -4.436287 11.501968 4.0743675 10.145794 4.6249137 11.611648 -4.3778477 3.8012462 -16.125391 7.7611313 -4.10567 4.9523206 9.461522	Integracin A is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-(acetoxy)undecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.
18954	2.4067667 0.57901996 3.1942613 -1.8147901 -5.1861167 -6.1261997 1.6095693 3.2572064 0.061990872 5.80304 2.4609082 -1.6167313 0.63784564 -3.4424667 -1.5127498 -3.5293884 2.1060603 -1.2845244 -2.938782 1.8204552 -6.7684307 -5.02013 -1.8351223 -5.234998 -2.4618025 2.2104967 2.724643 4.063001 -2.6826599 -4.3023505 -5.088795 -4.17593 1.4475083 3.8928852 1.4616694 2.981696 1.1301196 4.3902197 -0.39607102 10.002104 -3.8686554 -2.1605544 1.1097004 0.19653316 -2.8284757 3.5936248 2.8495812 -1.6021494 -4.817997 -0.54959404 5.8106117 1.0537709 4.6266904 3.9966164 4.6340265 3.1375206 2.4393914 -1.3844656 -1.7461212 -0.63212234 4.112045 -4.3473015 0.28291067 0.29251036 -0.8311958 0.7409538 2.894636 1.610797 1.658373 -1.7590942 2.8576791 2.2019856 -5.929875 -0.96963286 -3.3005211 -2.0276687 -1.8048669 -1.9841448 1.217493 0.92664516 -0.9037371 -4.778636 -1.7369105 -0.096198484 2.1532328 -1.7590894 -0.61652225 7.553705 -0.8931311 2.4796486 -1.4722849 2.2824137 -0.74270254 2.5268292 -3.8026311 2.1756477 3.0331287 -0.63318396 -1.3392967 -0.14539143 2.8600843 0.01604551 -2.0368714 -1.7745343 -4.1550546 -1.8509849 -1.5598681 0.35134313 2.282942 3.189813 -2.6712565 -0.056489736 -3.404032 -0.3098429 1.0261189 1.9971529 0.845965 -2.0727658 1.6440613 1.1471206 5.1940494 -2.849082 -3.1655462 -4.1392536 -1.5845556 -2.3914852 3.3474414 3.8600976 0.105936415 3.5211043 3.5592225 -1.8771625 -3.6281319 1.2936249 2.8165562 2.1247463 3.2631204 0.031670555 8.665508 0.083369136 -2.6780496 -0.53147537 0.119464785 5.1662283 5.718807 -5.9289727 -0.5263579 3.7594872 1.2593278 1.101851 0.63789815 -2.2823305 -5.1674714 -1.6630051 -0.052276835 2.2008064 4.4684105 1.7201387 3.8956869 1.71493 -5.8512 2.4266856 -2.4855654 -3.1915786 -0.48088962 -5.532676 5.4960237 3.7959871 -4.6675982 1.7444416 1.5442041 2.723665 1.9015899 2.7509878 2.06287 -1.6587054 5.7993927 5.54243 0.6373974 -2.7400522 5.175971 -0.76466036 -3.3412097 0.47474778 0.40823147 -1.260238 -4.4553466 3.7221777 1.4937863 2.7402508 5.992498 6.2268896 1.9964389 0.9159057 -3.741703 4.01388 4.2636666 0.7287854 -0.6287308 -1.5526209 -7.1926713 -2.7086055 3.952454 6.457277 -2.4258847 -1.6185908 3.3786702 1.2551435 3.1657565 3.7999592 0.12759434 0.41844577 -0.04854501 0.13999176 3.402546 -1.5900618 -6.0637183 -2.4115508 3.603259 1.2260401 0.62910295 0.16876093 -3.5635703 3.6970398 -6.1710253 -3.683773 0.9363104 2.6191194 -1.1110101 -1.5364116 2.7250118 3.7006207 -2.6865456 -0.32931015 1.5751113 0.65564865 4.9029784 -2.5041308 -0.31901175 0.061446063 3.3132854 0.35066134 -2.4813068 -0.75456154 2.9798143 -2.0013103 1.2338498 3.030468 -2.9550111 -0.60885215 5.5079255 3.6149597 -1.0003887 2.3715565 -2.6228175 0.3608776 3.1258044 -2.6591349 0.41029814 -0.55463743 2.873125 -2.231626 1.6146975 -1.228557 0.028354652 0.38434774 1.2142588 -0.7935649 4.260257 -1.4686654 -0.342777 2.9866302 6.8141937 6.2724233 4.05073 -0.13150844 1.3912457 -2.046283 -4.6141853 -1.7276125 -2.977288 -0.32979387 -4.4666724 -4.110877 4.3320494 -3.236737 0.9039199 -1.8768746 2.0954566 0.8003164 10.440497 0.15599158 3.5160418 -3.6685011 -1.2033172 -4.8912535 -1.4815683 3.4182858 8.24053 1.1825321	Triammonium citrate is a citrate salt in which all three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has a role as a food emulsifier and a buffer. It is an ammonium salt and a citrate salt.
227	-0.93742794 3.2925334 -1.9802418 -1.1219201 0.74233663 -4.1790195 -3.5202963 2.1164777 -1.1723697 1.098759 1.1465601 -3.046422 -0.054575995 1.7502654 1.7129574 -0.9697905 1.3341368 -0.02895701 -4.9118686 2.3207824 -1.8907586 -1.8274343 -0.15373988 -3.4569364 0.740871 -0.6553187 -0.8579151 2.0709634 -1.032938 -3.348012 -0.74402785 -0.8484384 1.6883032 2.4070315 0.37285554 3.2472098 0.9964252 1.502222 0.6219517 1.1153643 -2.424906 2.1976786 1.2082916 -1.6458936 -2.3368587 -0.26414746 2.658628 -1.011547 -1.1868045 1.4136999 3.313151 0.13457663 0.8705538 1.5938786 -1.287836 -0.9278205 -1.2441009 -2.8256516 -2.0164423 -0.9404019 0.30874264 -0.67961276 0.2054796 0.8059555 -2.085477 1.789495 0.0031813905 1.5265038 -1.5487412 2.0850036 1.0024242 1.565255 -2.1057312 -0.41347018 -1.1491128 -0.6739366 -2.3215072 2.2074585 3.0705078 3.9658797 0.95858055 -2.4152102 0.4867735 1.0889508 -0.92501366 -1.1769639 -0.27601522 -0.38098702 2.4934666 -0.5373136 -0.814416 -2.858927 -0.006944582 1.3813204 0.13979423 0.37305996 0.5828198 -1.3244962 -3.8548667 -0.5699022 -1.2234288 -1.509867 -2.4644983 -0.8726175 1.6879593 0.008339763 0.40620065 -1.9408507 0.924528 -0.15320359 -0.8702884 -1.8036015 -2.26347 -1.3231344 3.3998988 -1.2528608 2.4428177 1.3625637 0.79002 2.9763756 0.67497396 -1.2041864 -2.993723 -0.8238496 3.0234146 -1.8335975 2.857078 2.491148 -0.18417802 0.1675924 2.9883482 1.1763865 -3.6203532 1.7838144 2.9001954 1.4108115 -1.4497529 -2.3213599 1.5244547 2.6704369 -0.023215136 -0.7689876 -0.64706886 1.3490984 5.2943993 -3.232618 -1.1357689 1.5766102 -2.8221982 0.9645893 4.415734 -2.8100693 -5.1551766 0.6019293 -0.5358309 0.44791204 2.8230457 -0.1854019 0.8354796 -3.570074 -0.85979897 -1.3409686 -1.7719383 -0.7655148 2.5425978 -2.3631105 5.8219366 2.0347686 -1.9693844 -1.8223183 -0.109911524 -1.1984277 3.9389877 -0.37010604 2.1540735 -0.8728576 2.9486368 0.67430204 -1.9527773 -0.56304 3.864082 -1.4049441 -2.8152997 -1.3201673 2.342224 0.7404475 -3.4934223 0.5439845 -0.051986743 0.24495427 3.970988 -1.013494 0.06352169 -0.8845495 -3.5042074 -0.87321454 1.4152446 -0.1374655 -0.39997274 -1.279344 -1.2323425 -4.1150737 0.16447638 1.9813491 0.041046064 0.363816 2.1283183 -1.9785796 3.894895 2.0438728 -0.90251446 4.0746117 0.65743667 1.3591547 3.2509615 0.4805777 -1.906078 1.203944 0.64078176 -2.3933861 0.5465649 -3.4165936 -3.9477696 -0.22231297 -4.220935 0.01622469 1.8301125 -0.56339025 0.36259717 -1.5804229 1.2497834 5.463507 -0.39291686 -0.68438774 -0.95156103 0.55710036 -0.3207352 -0.42731273 0.6554562 -0.6273579 -0.08822477 -2.0138078 -1.6811532 1.5283118 -0.8660419 -3.0169907 2.0294867 -0.07562099 -1.8839874 1.2064943 2.0128818 2.3842888 1.1654072 -0.43020567 -1.6944122 0.8386566 2.1468363 -2.999876 0.9260212 -3.2938597 -0.66599953 -1.6301253 -2.5526721 1.2478732 -2.320301 -1.3088017 0.07804423 1.1712781 0.2632861 1.951411 1.1765252 0.5572039 1.7000346 4.116067 4.21581 -2.1378021 1.614299 1.6017007 -0.653975 -0.42579126 -2.4744475 -2.9316719 -0.6117156 2.5767713 1.3443362 -1.9673325 2.5713673 -0.39694208 0.9411949 -1.3625246 2.2681024 -0.4566292 2.4929454 -1.2920398 0.52455497 -2.7065115 1.2468868 0.2433641 0.20328858 2.2965643	Anthranilic acid is an aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. It has a role as a water-soluble vitamin, a mouse metabolite and a human metabolite. It is a conjugate acid of an anthranilate.
71581240	7.051777 22.183918 4.9405932 -8.906469 7.4449415 -25.383293 -4.2584667 17.029535 2.708205 15.267782 17.511448 -16.650818 0.53517646 8.097351 5.523726 -9.869759 8.33791 2.5012925 -36.913715 13.689375 -20.323534 -18.257202 -18.365974 -21.3757 -17.361609 10.269492 4.4564133 22.027853 -9.682681 -16.29265 0.28381002 -2.0860302 3.198631 18.270445 23.160818 10.411953 2.192552 24.40697 -0.4875268 5.9201 -12.272777 -3.5907586 -5.4421716 -8.933938 -23.55745 0.73468167 6.3591313 1.7160785 -2.7110445 12.332997 22.822933 1.5842599 15.21549 13.8321905 19.453798 -8.774335 2.6167352 -1.2130165 -7.5289216 -15.03215 4.021583 -16.961699 11.220766 22.72227 -2.1567736 -0.70278883 5.291177 0.85606927 7.4830027 1.6736484 1.1830873 6.4449844 -22.825674 11.401378 -1.2281532 3.750707 -18.110073 12.690546 6.8877773 6.5645256 -10.936051 -9.3065405 0.0045883656 13.124428 2.4216442 -2.540191 13.082226 7.0704365 21.60778 -14.099695 -3.0886664 1.2291934 11.370942 2.6143534 -5.993655 -1.4931163 14.757502 -2.3684332 8.764593 6.2692714 12.206243 10.833874 -14.264837 -1.9445039 -5.048157 0.84933543 2.3756683 0.5852632 9.776171 25.590637 -19.76623 -1.4996617 -16.457272 -4.152729 13.155469 -2.755506 -4.6659775 4.4079823 15.990737 18.129316 22.998558 0.3880389 -25.866138 -0.25203058 13.715912 -29.3667 31.348166 20.145103 -4.4883943 24.553144 18.44111 -3.037183 -19.341295 20.69046 30.110266 -1.612911 9.850366 1.5392343 32.78007 17.139408 -4.464521 -4.5621767 5.30787 18.607027 31.542631 -30.037601 -9.550874 30.772848 -28.54185 4.349088 16.55868 -0.27856958 -27.560068 5.897642 -9.953329 7.3394227 21.448599 25.352718 31.121578 -12.93496 -19.377357 2.962808 -24.460333 -12.790768 12.638742 -10.146111 31.606913 16.673023 -17.566326 1.3255384 8.600746 15.589497 11.620306 -5.3796883 0.38992432 -6.037941 30.436926 10.963715 -7.722547 -8.845007 1.9466408 -1.665871 -8.476872 -1.268225 19.353067 4.1097116 -2.9973953 -4.772581 5.0924406 2.3705359 15.892789 17.677073 2.3455415 -5.7113495 -4.330258 9.219672 3.9239733 -0.2938315 0.29623425 -0.777664 -10.145826 -10.240597 13.90079 16.5768 3.7596226 -0.41437012 2.5505264 -4.3319736 12.189969 12.622648 1.9559753 5.296599 3.4632227 -1.865078 2.2936766 10.555693 -8.046269 6.7003107 16.757442 -3.6064754 -5.6144433 -4.7249417 -10.789976 10.730153 -25.122599 -8.274215 -8.954621 1.4889247 -1.220301 1.3403571 0.4937623 12.87756 -8.927885 -7.4897766 -0.4345205 2.3068407 23.081722 -4.3416085 -6.046142 -5.978692 4.607071 -1.1572503 0.07926437 -6.072432 12.595821 0.06036017 2.1060636 -9.942015 -5.9092093 4.0054317 17.51383 7.1788745 4.5473995 2.0546079 -1.0271038 6.097497 8.284799 -23.601093 -9.444568 -5.438217 -2.0952203 -12.02361 -6.043627 -4.5062284 8.7559805 -3.491348 9.953609 -0.5650429 12.783681 -7.962832 -2.9830856 3.803361 13.056008 -1.3191378 20.950071 12.215666 -5.282913 -14.060543 4.04628 -0.50591606 -1.636295 -5.299809 -9.57472 -0.18495598 16.352356 -6.944185 0.6815263 -7.9526043 12.673724 -1.3420495 17.414375 -3.188625 17.447142 -5.7484136 4.732859 -19.329643 0.69097596 8.646562 7.9272857 9.233306	(9Z)-pentadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-pentadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z)-pentadecenoyl-CoA(4-).
90659825	4.742113 12.766589 6.5377126 -15.647825 4.020591 -17.779047 -6.4593735 10.169164 -7.6836095 9.103588 12.539946 -17.080786 -0.3168215 -2.433631 -0.082684815 -8.815882 0.44113886 8.965612 -29.33919 3.222653 -12.358495 -13.164742 -3.7983842 -28.008282 -10.175287 17.27152 3.307255 19.513853 -11.0772 -13.157833 3.774356 -10.734919 -1.0831295 15.222222 23.035023 12.880607 -11.348416 30.407217 -4.214609 14.007684 -7.7829533 -19.06996 -2.3453526 -2.914414 -20.579624 0.9418628 -5.4680223 9.51249 -2.6815279 21.419039 16.926874 7.909964 16.744478 10.597116 15.190614 -14.557047 1.1820282 2.930184 0.993239 -8.439987 -1.875719 -24.8689 2.7912629 27.034964 10.383452 0.76551116 0.62233734 -1.5525134 5.9052925 -10.212816 0.8081696 -2.0585344 -12.428241 12.907804 -4.240851 0.17777401 -9.017805 16.89678 2.415834 4.029337 -17.396114 -5.489007 0.6188877 16.867235 5.974141 -1.7944257 9.614189 6.0654488 27.543802 -14.686095 5.5553436 11.677301 12.524928 -2.9723537 1.1126833 -3.9966273 5.0318966 2.312022 9.669715 14.3962755 14.541825 9.329305 -15.45702 -1.6210245 -12.202305 12.470862 2.3080788 5.4894304 9.082716 19.060404 -13.357566 12.666158 -15.429391 -5.8684773 8.207122 -5.7728014 -8.63492 11.333582 17.04372 23.304853 28.739868 8.884994 -15.813375 -1.276785 12.465689 -39.585102 20.533852 26.313362 -5.00812 17.119287 22.821693 -12.759081 -11.502122 13.5595 22.8063 -5.658576 11.038376 3.1030126 32.120663 4.3333373 -16.050312 2.86799 5.077085 11.821717 30.58153 -33.830982 -13.788043 27.995264 -23.203884 2.1849592 9.460938 -0.013124302 -17.713974 8.41937 -11.057056 9.456615 16.591703 24.676826 37.623466 -4.220498 -27.353672 6.7739573 -13.350875 -15.7459345 19.39567 2.7346008 22.031002 21.504726 -12.194243 14.857768 10.1098 22.913456 -0.34596255 -0.045786366 -6.580784 -0.19620158 32.871635 14.865495 -26.311897 -26.650715 -2.568914 4.812097 -14.047247 3.2435503 15.893101 8.428412 -2.4647577 -3.9780924 12.306999 18.004261 7.416765 27.912952 -5.2155657 -0.1706603 0.590276 7.6289344 3.3385108 14.109469 12.698861 3.9399722 -10.760181 -1.4327205 9.054749 10.621018 6.360288 -16.503279 -0.38063815 -0.75982493 1.255362 2.6222084 -7.39318 -1.7698108 8.290206 -21.283783 -1.2368116 1.1298978 -13.161403 -4.412833 19.211943 -11.258765 -7.9150667 12.916445 -9.933639 12.969349 -37.61539 1.6032451 -15.735912 0.46222663 -11.099491 17.782923 0.7361332 3.9672115 -8.857973 -8.245553 1.3938862 -0.3853263 26.671928 0.14800483 -15.733662 -2.4775004 -4.392108 -8.407777 6.6553836 -6.774739 10.986437 10.47655 3.4811728 -8.731419 -9.374303 17.904936 14.027857 -0.23202266 -4.1516404 8.052981 7.3585544 -4.5610037 14.26416 -19.99157 -17.997091 -7.718223 1.4921718 -13.856607 -1.7406231 -8.901814 11.88921 -1.8987987 7.206756 -10.516407 20.145918 -7.7660174 -10.932075 -7.6413774 0.98419404 4.735091 7.032696 30.719275 -8.004733 -8.918417 18.813423 -6.3637986 -10.410492 -0.8115156 -5.459974 -3.1620998 23.057909 6.9726367 -0.37314993 -3.8935535 19.047382 15.181352 17.511383 3.0460007 19.426218 -1.6229581 9.487286 -17.648586 10.084064 -1.266178 11.077908 10.372455	Beta-D-galactosyl-N-[(17Z)-hexacosenoyl]sphingosine is a N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
3799953	-0.29800147 -0.18127434 1.2503097 -0.69586575 1.1908762 -1.7472788 0.23841529 1.2936023 -0.65258116 1.6717263 1.4195038 -1.02175 0.10310672 -0.8610998 -0.5349965 -0.97174764 -1.2111355 0.44531253 -0.9592109 0.7417506 -2.3746166 -0.570903 -2.746657 -2.0886755 -0.095284894 2.003259 0.1575349 0.73480976 -0.54487944 -0.41617233 -0.43335816 -1.5465804 -0.25653273 0.977929 1.2976041 0.12318353 -0.65155655 2.2944276 0.10692575 0.7994962 -0.43612713 -2.889128 -1.3261054 0.23891309 -1.446367 0.4776456 0.17205827 1.3314404 -1.0013295 1.5510055 1.0316287 -0.18342482 1.0892651 0.8946446 0.8007668 -1.1066061 0.37459406 0.1683503 -0.52676314 -0.28890306 0.3915581 -0.30774146 1.5769227 1.0028051 -0.355598 0.5711511 -0.5930041 -0.42671376 0.6089567 -0.2923265 -0.1718857 0.9774171 -1.4633417 -0.45873562 -0.5538243 -0.12521227 -0.95179987 -0.0031054467 -0.35260913 0.80440485 -0.7168399 -0.6915751 -0.5226539 1.1722833 0.38809645 -0.6636062 1.710958 1.5809842 0.28149855 1.4868563 0.052377895 1.5518117 -0.6890837 0.034233525 -1.5393007 -0.513126 -0.18349871 -0.089723796 0.5791509 0.248534 0.8278259 1.8250817 -0.29055497 -0.23864336 -0.37639555 -0.5146677 1.4468539 -0.047718786 0.89625025 1.2091513 -0.07877161 -0.54114056 -1.1894655 0.7452998 1.0593498 -0.3924082 0.7746289 -0.65048546 0.73848873 0.61176825 2.1526694 0.013407599 -1.9671367 -0.14836255 -0.39553463 -2.2125869 1.6106994 0.73798007 0.85444295 0.73859954 1.499006 -0.39588958 -0.51741856 1.0221691 0.6891165 -0.09392465 0.59881514 -0.08954765 2.9351428 0.18202133 -1.4154072 0.31141323 1.9884247 1.7814126 1.6928892 -1.0473714 0.0065470636 2.3215022 -1.9493364 1.224018 0.24189454 1.4524239 -1.486077 -0.2821941 -0.1478752 0.4289846 2.1584952 1.0613064 2.0549545 0.2501896 -1.0039895 -0.2639072 -1.0533217 -0.94195306 1.2947265 -1.1358483 0.61291635 0.70661366 -1.131438 1.4105756 0.9686887 0.94925326 -0.19676441 -0.95454127 0.022675894 -0.7357461 2.6887128 0.9360706 -1.0940868 -2.340951 1.0683011 -0.06869085 0.600059 0.026463421 1.5110714 -0.21767221 0.015029103 -0.36039904 1.2750549 0.91848254 2.0131364 2.672872 -1.378413 0.09043165 -2.4364705 1.0658485 -0.18253994 1.2297754 1.3987615 0.72064173 -1.9131854 -0.20509072 1.818644 1.4436249 -0.5152475 -1.0738965 -0.0702097 0.54422873 -0.44336253 1.0277864 -0.7777991 0.028628718 -0.099846266 -0.8659724 0.14927793 0.19720137 -1.1709731 -0.12579192 1.3169256 -0.6969115 0.23198971 1.4288352 -0.29267925 1.1732819 -2.22499 -1.136045 -2.0427942 0.3232106 -1.1719615 1.0437857 -1.1326803 0.0829825 -1.3341349 0.0062556234 0.99939007 -0.24314433 1.8123502 0.020544693 -0.2395111 1.2248111 1.6558073 0.21420819 0.06313223 -0.73604506 0.6524744 -0.5393451 -1.2208158 -0.20391193 -1.4785858 1.4927292 1.3013201 0.8614093 0.63189304 1.5939739 0.20031899 -0.08073026 0.14304854 -3.975721 0.688733 0.37697682 0.023894295 -0.5457187 0.401513 -1.0754362 1.3691983 0.03374943 1.5930363 0.6348043 2.0075283 -0.0024029762 -1.2653368 0.9157347 1.4814792 -0.3904854 1.405286 -0.09933772 0.32180113 -0.6492996 -1.1481693 -0.20060283 0.65342367 -0.82304615 -2.2785563 -1.1574128 2.377586 -1.0684549 -0.26853123 0.04208488 1.1283422 0.08500211 2.2337995 -0.94159824 0.985668 -1.1185075 -0.51234096 -2.4719949 -1.0114464 -0.1507448 1.9919002 0.77235854	Cysteaminium is an ammonium ion that is the conjugate acid of cysteamine; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cysteamine.
86289268	10.346328 21.783384 7.9241633 -11.425197 6.355723 -25.278595 -7.094338 17.638496 1.3603364 16.308117 22.131327 -16.016037 1.4172083 6.8507195 6.006954 -13.028286 6.4498515 3.0975032 -35.12457 11.5241375 -21.80884 -18.513687 -17.432392 -22.448795 -18.9453 10.904993 5.296834 23.15738 -11.404403 -18.110016 -0.9705004 -4.683874 1.0657995 17.934452 25.065567 11.556908 2.804925 24.019207 -0.8390013 8.030695 -12.38725 -6.059613 -4.5998163 -9.263376 -20.883215 3.029983 7.1900077 0.48279646 -5.064212 8.751846 25.947441 1.0720806 16.84841 12.887163 19.300077 -9.8060255 2.261346 -2.0083592 -8.308228 -13.965556 5.363179 -15.802724 8.006832 19.310331 0.48909956 0.22606295 7.6292543 0.688235 8.100665 -2.5106366 1.9770176 5.632418 -21.92404 9.005079 -3.330904 3.7749603 -19.758259 11.172258 8.395937 6.597114 -11.549217 -10.312975 -0.4476214 12.252608 3.1058018 -2.5724573 11.889121 8.564103 21.521431 -12.738906 -2.5046673 2.2866864 10.757044 1.3555651 -8.5890045 -0.93961847 15.011247 -1.6605955 7.911669 6.9901495 12.10996 10.312382 -12.989621 -1.4639047 -7.0131316 0.5744453 1.886178 -2.3439963 10.587085 25.07463 -20.764484 -2.376398 -17.602463 -4.9569497 15.180456 0.49394676 -6.2544518 3.343286 17.71182 18.197983 26.611532 -2.299732 -23.167896 -0.3528399 15.288165 -33.14177 31.754185 22.248083 -3.4716866 25.06627 18.20542 -5.3201923 -19.15768 19.606764 27.579597 -0.5177812 10.526892 0.004343219 32.04505 16.548775 -2.879816 -5.216678 4.9712834 18.344185 30.546867 -30.63122 -6.9051313 31.261011 -26.409212 1.6966606 13.827493 0.81857264 -26.244638 2.9625404 -6.9566464 5.6787157 17.575876 24.481379 29.702526 -11.7562 -18.887957 5.701063 -21.263016 -14.165499 14.479228 -11.128567 27.089039 17.535511 -20.480385 2.6749637 8.415746 16.875147 9.5252695 -5.461275 0.21275364 -6.49082 29.154362 11.0554905 -4.0467343 -10.59986 2.00351 0.6813185 -9.148299 -3.0651748 14.934775 2.5314105 -4.665762 -3.452503 5.5764203 3.7720437 14.244459 19.374022 1.4728664 -3.6291254 -6.129446 6.8735704 5.1901684 -1.3592857 0.5324198 0.09938971 -10.7233715 -9.959327 12.472307 17.617964 3.3337414 -0.08198188 3.3332837 -4.399566 14.201283 11.828901 -1.1427794 3.794192 3.8859048 -2.298178 0.67722094 8.062838 -5.4072843 4.4982295 16.734674 -2.3416789 -4.2801223 -2.847676 -12.317359 9.574679 -25.373018 -7.7786317 -7.1959267 -1.4090685 -1.4816668 1.6086435 -0.5647653 14.115267 -6.705707 -9.113011 2.350068 1.2262044 23.500484 -6.679767 -4.948803 -6.2838984 5.8902807 -1.6623437 0.28830093 -8.651183 12.961469 2.5009174 3.3299224 -6.4642825 -5.7182717 5.9042993 17.261135 6.8946695 5.653274 1.3952887 -0.9995648 5.387151 9.832703 -22.23199 -8.640614 -7.314068 0.65535516 -10.614163 -4.8664227 -5.568357 8.984893 -2.8499608 8.069461 1.2783799 14.147445 -7.7087216 -2.9421365 3.626147 14.345502 0.816847 20.16669 11.792023 -1.4637898 -12.971577 5.186554 0.6643442 -1.293454 -4.8172474 -11.510765 0.00024775416 17.34593 -4.3019385 0.49070016 -9.636804 11.17939 0.33069745 19.602669 2.341711 16.349049 -6.4281836 6.493236 -17.492748 -0.54469717 9.881152 6.5951905 9.184895	(2E,9Z)-hexadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a (2E,9Z)-hexadecadienoyl-CoA.
5281674	-2.7078397 3.2298384 -2.0524676 -2.4051826 0.37309995 -7.107067 -5.9656553 3.3361642 -1.2542989 1.4717553 6.665729 -6.7007656 0.28323615 10.240237 6.87576 -0.9759497 5.3655405 0.47298253 -11.28157 4.32824 -4.189131 -4.332755 1.0328144 -4.491137 2.5865006 -1.2532617 -1.487833 7.125711 -2.8659415 -2.842699 -1.8969545 -1.3191159 4.097256 3.1181612 0.2183501 4.313766 1.6072482 1.3086975 1.4589292 -1.4906074 -1.7968577 1.0747391 -0.48974156 -6.144264 0.85448325 -1.6386473 8.65406 -4.0687222 1.7320076 6.6406417 6.486636 0.46075857 2.7319255 3.7393003 -2.6219742 1.5908855 -6.561499 -4.7918644 -4.3093514 -1.1570259 -1.9450847 -2.7517257 -1.2592205 0.88676405 -0.040594425 0.39159983 0.43249106 2.5058503 -1.4471278 4.901034 3.1848228 -1.2389438 -1.0113716 1.0047717 -2.6926756 -3.840683 -5.6045656 9.866987 6.6497355 7.0455303 1.2128026 -4.4078465 1.1582861 -0.03221222 -0.606727 -1.2047691 0.568782 -3.1404402 9.049132 -3.2269847 -1.0543753 -7.7567353 -0.5025173 -0.38198712 2.02717 1.2560688 0.36187637 0.5970779 -5.4831867 -0.043916464 -1.3832023 -6.20449 -6.6773143 -2.2400303 5.379619 1.2799386 -0.09449187 -3.3609903 2.7138999 -2.6350248 -4.3392563 -2.3059006 -2.543706 -0.41625398 7.3135395 -4.2069845 0.741711 -2.1611376 2.8021 6.9373393 3.4572654 0.33113527 -5.5317307 -3.078747 8.013792 -5.569193 3.4844463 5.189705 -3.9249403 0.99205136 2.994281 1.557536 -7.222017 0.5198405 9.443801 5.5455966 -3.0297356 -5.3443923 1.9619927 7.4023066 -2.7226086 -2.579525 -1.3998265 6.11738 10.806861 -5.16668 -0.6768254 0.3330782 -6.3181934 -0.28456658 9.693363 -4.318342 -14.2945 2.8079128 -4.354709 2.3470712 4.9462395 0.8196748 -1.0582072 -8.015179 -1.8793727 0.96789783 -1.8175812 -3.556128 8.918957 -3.2750292 11.288007 4.0659804 -2.1091075 -5.0596285 -0.8011137 1.6728001 6.3666897 -2.247971 2.22235 -1.4897902 4.464077 -0.24085322 -4.609692 2.736995 5.4322896 -2.516222 -8.485253 -2.6720042 3.2970328 -1.4114541 -6.374988 4.0524797 -0.5864701 1.4804738 5.47458 -1.4204608 0.08645612 -0.2138973 -7.686711 -1.1335862 3.7741404 -1.582242 -2.4851704 -1.9754853 1.2072033 -9.371426 1.7629141 3.118779 -1.3517008 -0.5125505 -0.04599206 -2.4040415 5.3215523 2.047202 -1.9671292 7.092072 0.2532351 0.572782 3.683291 0.90373486 -1.8457799 5.264675 -1.48335 -4.2833734 1.5295573 -8.551113 -4.577136 -2.85383 -6.024752 -0.9811481 7.7670546 -3.379448 2.062325 -5.567533 4.1177764 8.540762 3.5119214 -0.94627947 -4.6560664 -0.9421401 -2.727145 0.7669642 0.07865118 -3.1819127 0.35663772 -6.9390826 -6.2567005 0.03389312 1.9185399 -2.0864701 3.7613828 -0.85119 -3.1134186 2.5402803 1.4083586 6.4813476 4.228603 0.0078092366 -3.9102693 -0.6553827 3.3906512 -6.122351 1.3370534 -6.4298563 -0.0007676929 -4.2959704 -5.672507 4.518557 -7.5729012 -0.59347934 -1.5450983 0.9798137 1.1310558 5.9456873 4.97724 -3.0645556 -0.18131492 10.82763 9.112911 -2.0770571 4.918459 5.410549 1.9455066 -1.3893287 -8.568088 -6.9711876 -5.150127 6.5326405 5.5661216 -4.6397753 3.5056229 -0.49391496 7.0446453 1.9380457 0.518789 0.82820183 6.346953 -1.9542955 2.592653 -3.5087206 2.377037 -2.047744 1.8622489 3.2959023	Norwogonin is a trihydroxyflavone with the hydroxy groups at positions C-5, -7 and -8. It has a role as an antioxidant and a metabolite.
5284566	2.2260387 4.831409 -3.197737 -3.5186164 -0.6483259 -4.438842 -8.252546 4.1169887 -2.4677906 3.6103008 4.8928037 -6.192479 -1.263775 8.062232 0.19748148 -0.9733042 7.219982 0.31666028 -6.507807 6.743592 -5.4058495 -0.25209832 -5.1136756 -4.7025876 -2.9407308 -1.9245534 1.1723365 8.416727 -1.7316424 -4.1849813 1.214832 0.66243386 2.0234838 5.4531894 4.1719885 0.36510113 3.085147 0.74544483 -0.7358995 -1.078138 -4.145093 4.207712 4.037302 0.59292626 -3.4398746 -0.8918068 6.160925 -3.5195668 -0.047199413 1.9281889 5.163286 -2.915625 3.0544918 0.7888973 -1.4183832 -0.8911656 -1.5247558 -1.198543 -6.488511 -1.9039379 3.3230577 -2.181707 -0.16051455 6.528184 -3.2618332 1.4369603 -1.0201639 2.212613 -0.17035985 1.019989 -2.1631777 2.4493341 -4.671963 -0.46268767 -1.3511083 -1.86716 -4.6323147 6.9379125 5.9060555 6.6570754 -2.5547664 -3.298368 -0.62476444 6.151704 -0.2666183 -4.2397523 3.6701145 -2.7855077 11.088369 -5.6432323 -1.7344187 -3.7184863 -0.9213263 2.6889846 -3.0163798 4.6295757 -1.6337795 -2.1373265 -4.000199 -0.07178974 0.0049423696 -4.930815 -7.76653 -0.8986301 5.022166 1.5184472 -1.3128173 -4.430435 -5.319378 6.4148426 -2.275685 -1.7098117 -0.19932061 -2.1305182 8.27787 -7.319434 2.1744583 4.4092474 4.928873 5.3021274 0.46524966 -1.6779568 -4.5803037 0.94276035 7.1447577 -6.3994603 10.12844 5.2602844 -0.90111816 4.2031155 5.3967333 2.8283112 -11.271341 7.4475307 8.437379 0.96043754 2.0630472 -2.356698 2.675037 6.957384 -0.90471345 -0.9154805 0.27734056 3.6247795 6.662771 -3.2203476 -4.70428 8.334396 -6.136408 1.8840363 5.3730493 -1.9039009 -8.511301 0.71026313 -0.55868804 -4.059086 4.123982 3.022734 3.7182834 -5.9777384 -6.871895 -2.6952236 -10.367574 -1.9585079 -1.8743219 -7.7612467 12.389825 4.8589954 -4.5360255 -4.2421885 -1.9947425 -2.3157518 8.371035 0.79861295 1.3912375 -2.0372458 1.0278537 4.832339 -3.325589 2.3207123 6.020875 0.3494541 -1.8988034 0.5478544 5.1334844 -2.2837162 -1.5857642 0.77931917 -2.2894404 2.3093297 9.343397 -0.87657297 0.8671961 -3.5787144 -2.8734145 0.40211105 0.0011699498 -1.3794786 0.42022145 3.7127035 5.881323 -4.8880925 1.256583 3.1071506 1.9604121 5.345572 3.2329347 -1.4604402 4.258061 5.362997 1.3623908 2.3093498 -0.34751415 4.87354 3.6289895 4.720348 -0.08536296 -1.8870616 -5.1923656 -0.59594566 4.3343725 -8.795078 -5.680749 -4.146631 -4.854907 -1.1337107 1.3231775 -4.489693 -1.0938842 0.26938978 -1.2245471 2.4834743 2.011976 -0.3083501 0.018020391 3.7598376 0.09464134 1.727062 1.043101 -0.9657099 -1.1761894 -7.390923 -5.395293 0.7942629 -2.210915 -1.5001274 3.7982917 2.533032 -5.1590405 -1.124193 4.362184 4.215583 5.3799753 -0.9814731 -4.779727 4.3380914 4.687167 -6.5389223 1.1360903 -5.3113017 -2.3240688 -0.81006086 -6.239341 1.589452 -6.504864 -1.7814822 -2.9645846 1.3604317 4.1695576 5.3075485 1.827129 -3.2651854 2.1095126 6.435159 10.321047 -5.4158497 -0.18398616 -0.9272721 -4.2728996 -2.9784925 -6.6815352 -4.621442 -3.175254 4.217532 0.7359729 -5.133568 0.027841419 -2.9568942 2.1146703 -1.4016253 2.7170572 -2.6847694 9.083982 -3.4457805 0.86527574 -9.226416 0.47617072 2.1640692 0.002161162 4.359539	Granisetron is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-methyl-1H-indazole-3-carboxylic acid with the primary amino group of (3-endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine. A selective 5-HT3 receptor antagonist, it is used (generally as the monohydrochloride salt) to manage nausea and vomiting caused by cancer chemotherapy and radiotherapy, and to prevent and treat postoperative nausea and vomiting. It has a role as a serotonergic antagonist and an antiemetic. It is a member of indazoles, a monocarboxylic acid amide and a tertiary amino compound.
5702546	0.26566276 10.147569 -2.2783003 -6.3542705 -6.0794554 -9.663197 -11.178813 1.6507735 -0.011725232 10.289496 10.172576 -5.8893523 1.684467 15.501051 7.8907404 -4.096903 13.532174 0.111383334 -19.192522 7.488454 -4.267529 -14.235461 -8.212693 -4.6135125 -5.6437516 -1.308567 -1.4643373 16.503355 -2.2660418 -10.484624 0.5254823 -5.686288 1.4625344 6.045746 8.702548 3.5733247 1.843176 9.958944 -3.013169 -0.5172406 -6.5549273 6.274725 12.762252 -10.970172 -1.3307955 -9.053726 6.270126 -5.321611 -3.439584 7.965703 14.642982 -6.213883 8.959508 4.044435 1.9761705 7.3510466 -8.705555 -1.4951551 -6.4517317 0.021076024 3.6162388 -5.698672 -6.47907 16.112455 -3.8956542 0.9396671 2.2556496 4.170847 2.1127174 1.7692189 -2.6831377 3.8224075 -8.940154 1.974955 1.0079323 -3.1902525 -8.619321 16.740314 9.250141 14.8846855 -2.4971898 -2.679605 3.9769547 7.401766 0.24478398 -5.905012 5.846159 -6.969697 18.81226 -6.38905 0.31832278 -2.5207076 -1.5862325 1.6394126 -3.064797 5.3934665 3.1178164 2.9353523 -9.019019 -2.1780446 3.4124467 -13.376733 -13.708916 -3.465535 9.550586 4.1846924 1.5114347 -13.712933 -1.2903415 5.8978586 -5.3426957 -0.017138913 -4.886819 -4.2811747 13.876175 -6.2398725 4.021733 -1.4748785 5.2327805 11.444829 3.1097212 0.9681732 -8.492176 -1.0153551 13.984324 -20.308842 11.747244 9.338974 -1.2415663 7.7879505 8.716149 2.7908087 -17.916752 7.67685 20.389074 7.6895204 0.6921353 -2.444118 13.510724 13.4076605 -6.0083733 -1.3584647 -4.116469 5.1275554 13.855735 -16.662945 -7.2167315 5.8644753 -13.121424 1.331479 7.9515576 -4.6639752 -21.105007 6.3824773 0.064463235 1.5386119 10.612667 7.1951356 6.191156 -12.004944 -8.207974 1.5136801 -7.0180693 -6.27438 3.3652315 -3.3566287 22.063648 7.861193 -12.83171 -4.3844385 2.2323132 5.478705 7.9695077 -0.9137877 -0.34122086 -6.5079007 8.693069 6.660592 -7.5337653 0.85206395 4.3984923 1.2258579 -14.644302 -3.3959334 6.9565706 -1.4786654 -16.62837 9.483684 -0.45702326 1.7760239 12.014919 3.0644503 0.5286658 -2.8265936 -0.15966699 -2.3660393 11.780065 -1.3516788 3.0205905 3.5098019 0.06487319 -10.79856 3.1130123 11.813691 2.4126565 0.34531954 5.9211626 -4.314692 9.445487 9.856242 -0.09439899 6.9617953 0.26783133 -9.014045 6.091595 1.3241931 -4.9530773 3.9915602 3.637466 -0.82192034 5.262884 -11.023132 -7.6966653 2.020142 -13.888043 -4.0291986 4.4950604 -0.6238387 0.78140855 -0.5880166 4.864743 11.221834 6.491506 -6.2089324 -1.0716864 1.2115101 -0.5501797 0.8522352 -4.8636765 -8.720544 -1.1488508 -4.8063254 -9.51992 1.1647639 -2.3551826 -7.89168 2.3901608 1.1743529 -8.99314 -4.0968957 3.884156 7.820255 1.1534417 1.7285262 -1.0859407 3.0315084 5.227468 -7.260317 2.277669 -5.3740735 -7.8196077 -5.0491133 -8.895848 0.55845225 -9.09873 -4.865689 -1.3314838 0.19096102 2.139099 2.2863986 0.69506365 -4.209648 -1.942925 14.79113 14.428467 -5.0928116 2.6577823 11.359008 -0.12657788 -2.0226164 -17.929258 -9.187416 -8.737594 11.6430235 7.7011366 -9.765763 -4.271841 0.49586245 12.999914 4.7798586 5.351278 -1.0723958 20.283024 0.5089101 0.011326466 -14.455998 7.192359 -3.266447 2.562253 12.431876	Resiniferatoxin is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C37H40O9. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a TRPV1 agonist, a plant metabolite, a neurotoxin and an analgesic. It is a diterpenoid, an ortho ester, a tertiary alpha-hydroxy ketone, a member of phenols, a monomethoxybenzene, an organic heteropentacyclic compound, a carboxylic ester and an enone.
11236201	-0.36605972 7.30617 -5.4934072 -3.9466412 0.97695607 -9.010595 -10.219077 3.172466 -3.8041124 3.6171658 7.753773 -8.654503 -0.42846572 9.163222 3.043091 -2.7576232 4.634394 -0.32829916 -13.033102 7.011614 -7.566747 -2.9623654 -2.187075 -7.450327 -0.22945446 -1.7308948 0.16533114 10.493733 -3.4387891 -6.1412597 -3.2986846 -1.4515136 3.068149 8.860393 1.1828148 5.684145 1.7852021 4.5230484 -0.78965867 -0.3681634 -5.223612 1.9524785 6.6207867 -1.8832562 -5.595581 -3.680052 10.244214 -6.4789433 -4.2059665 5.3925304 8.3457575 0.35319942 5.981097 4.5874233 -1.5876818 2.2457647 -5.4412985 -4.046167 -7.024376 -0.8440773 0.6587329 0.059061617 -1.5540609 4.911366 -5.7859597 3.399473 1.2563877 4.188195 -1.3598776 3.9057074 0.7574583 3.8974426 -2.417344 -0.780421 -2.5218077 -3.7094626 -6.0606437 8.453701 10.689168 10.9976225 1.6472175 -4.7466817 0.9590788 3.2650084 -1.9153184 -3.8224137 0.05919697 -1.5830222 10.132869 -3.5352843 -1.5842198 -6.299633 -2.3116333 3.5122652 -1.9570465 2.9119325 1.5461098 -2.0582263 -8.357083 0.58688265 -2.8629515 -4.600533 -10.016518 -0.8941016 6.683949 1.5758537 -2.3668535 -5.7846303 -1.6692063 4.820375 -6.1761193 -4.8848357 -1.976866 -4.264509 5.990286 -4.4931703 5.844022 2.7683127 1.0162193 9.531747 2.4334092 -3.7097745 -6.855445 -4.6189513 8.804449 -6.614667 9.759314 2.8694217 0.061484396 2.6136239 8.306951 -0.79735684 -10.288429 5.9009714 8.602626 3.3900323 1.63636 -4.2105765 1.6147909 8.356621 -2.8443532 -1.5183291 -0.98707795 2.8154716 10.838961 -4.472342 -4.72413 6.3419676 -7.825341 0.63852686 9.336798 -5.6236835 -10.41824 0.49018037 -0.11134796 -3.1113212 5.9007683 -1.2913005 -0.64550275 -7.860153 -3.5936673 -1.3670627 -8.245214 -0.7468742 2.3064013 -7.6580076 14.117294 5.110037 -6.211083 -5.885045 -2.5231185 -2.7785518 9.629674 -2.2355921 3.1222231 -4.507556 5.4711833 1.2750515 -5.09268 2.0730026 7.912255 3.025637 -5.129031 -2.3630161 4.730083 0.8054791 -7.798935 3.1972349 -0.39963982 -0.051336393 10.136892 0.21731168 1.3293278 -3.1938546 -6.36814 -3.12104 4.0402455 -1.6014466 -1.128492 -0.6674626 1.018077 -12.896849 2.9113586 5.8442307 2.4701846 4.6437407 1.0170091 -2.638812 7.6550894 5.6589127 -3.132377 9.285922 2.16954 3.116154 7.929987 3.3037007 -2.9031816 0.7245705 -4.846243 -2.3071558 3.476361 -10.306171 -8.605961 -2.6812365 -6.80958 -2.0214868 6.6166306 -5.980076 2.4616988 -2.974802 3.6950152 10.832124 3.6259212 -1.7022157 -2.305144 3.7425017 -0.87009025 1.0451734 0.6968614 -0.3166357 -0.87198025 -7.7077737 -4.208535 2.494887 -5.899014 -4.275011 8.302668 1.3680352 -6.217744 -0.5802111 3.61666 7.118887 5.3303056 -1.0831753 -8.00969 1.1163809 6.364659 -5.2204657 2.568777 -7.1694098 -0.362315 -4.030109 -6.984042 3.1518908 -9.384634 -3.043375 -0.7704484 2.7616029 3.010303 6.8038454 3.415291 -4.7623777 2.580701 12.861927 14.048469 -8.224578 2.8481686 5.1504874 -1.2246407 -4.5685616 -12.449274 -10.303121 -5.104822 8.550713 3.8203757 -5.3771844 4.2690864 -1.7620966 7.916798 -0.8254384 4.321151 0.20528239 9.1503935 -3.7081113 3.2446644 -6.2989564 3.1757064 2.7317197 1.599933 6.3840027	3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one is a carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively. It is a carbobicyclic compound, a cyclic ketone, an organic sulfide, a sulfone, a member of monochlorobenzenes and an aromatic ketone.
102571757	-4.661893 30.94216 13.0171995 0.7033036 4.790915 -70.12418 9.695425 3.1277564 41.92037 15.082995 0.95004034 -18.510717 -30.782183 24.620293 17.219887 -10.049868 18.008867 -25.988716 -83.832344 41.308155 -21.569836 -51.77752 -40.86741 -16.897484 -35.653244 9.309312 7.2762938 21.735838 4.2078815 -20.765945 5.429033 -3.1160553 11.962126 30.209164 59.294075 0.7890509 -13.526705 36.053745 6.9757533 -2.0072112 -39.28509 15.950202 -8.61054 1.42938 -14.741776 1.6128392 -0.13670287 19.829336 -4.205081 65.884796 27.525837 -10.457374 33.189266 6.952595 54.494694 -0.76999146 -13.542327 29.504116 -15.96771 -9.496544 15.825695 -26.343662 5.3403616 24.08954 -19.96616 0.39529356 13.223082 12.628489 0.7472588 -24.346329 2.6565673 17.257805 -36.20265 18.461676 3.202147 -18.271393 -58.02202 39.612648 -4.539377 8.901628 -28.809711 -25.409122 -17.236284 7.9551764 14.396162 -6.730146 34.088085 10.1601095 27.78502 -13.46053 -5.7878003 -2.258901 1.5638236 9.768558 -7.4991074 -15.803045 34.876358 6.8264303 3.9802442 -12.202808 34.008812 1.1373062 -48.125046 -2.9631813 27.776041 11.804951 -0.15647784 3.134037 9.087785 19.132408 -25.692947 18.589916 11.997936 -5.9612236 49.91705 -30.008577 -15.31515 13.858839 36.078598 25.834442 34.03801 10.750862 -46.11579 -11.227226 21.428003 -66.59886 56.045975 29.057604 -40.309097 29.9447 1.7881744 14.482521 -41.569427 55.049854 75.831184 14.67993 23.379385 -10.412807 51.790386 46.4789 -24.46811 0.35337275 10.892804 15.249503 76.611565 -27.334826 -25.706839 57.614147 -43.856884 9.774646 34.586018 14.046064 -36.31271 11.025839 -2.3236759 24.281199 62.78509 37.1698 66.90738 -15.973623 -60.773956 4.1685176 -33.623745 -1.4513017 20.196232 -11.406567 96.94515 24.666912 -37.047684 -1.6698323 29.0749 38.70451 30.309576 -10.229641 -10.856876 2.2671158 47.059013 39.90851 -6.234472 -3.3889909 -35.916954 7.665691 -33.60708 -0.6222995 8.050598 -10.852547 13.522295 -29.334303 9.934199 -6.200229 22.908596 20.449078 10.403204 19.645863 2.8145695 27.247578 7.012298 2.1637595 2.0855815 6.3493214 -2.4579008 -7.564687 21.97772 44.714108 20.505787 -1.3621799 -8.89697 2.0091538 -0.057683416 30.800438 8.915108 -8.850954 -27.053188 -12.841557 -17.683632 28.32417 -8.498096 3.8554516 21.615562 -20.499624 -11.345743 -6.101453 -1.9139123 32.27494 -13.555693 -35.002213 -34.257557 9.584603 15.501603 13.5293455 1.2878015 10.626535 8.321011 6.5309052 -9.840533 3.7557454 40.219524 -4.5107746 -45.102074 -21.559782 -10.726729 -5.2933865 -2.1954935 -7.826979 31.484354 6.6567144 2.5743651 -26.334259 -5.7848763 -7.648107 11.092958 11.221314 -19.872766 18.32311 21.175814 31.496336 -2.095069 -52.744793 -23.08017 12.977494 -24.648422 -20.521507 8.620539 -3.888551 9.864898 -15.770551 25.613754 15.065115 29.85057 -8.204546 3.2175598 5.727426 7.2897058 -3.848355 52.923965 50.13775 -5.9827247 -28.98594 23.896427 21.361217 7.2673287 -14.372664 2.3849814 -0.057235256 31.862965 -33.070877 -16.667463 -15.902794 39.059517 8.958349 15.437655 -22.859348 56.855335 -5.610691 15.870632 -46.60025 -11.883197 -10.33335 28.642675 15.735081	Alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.
81466	0.31570938 1.8091263 -0.012489021 -2.2202218 -1.6999265 -1.3142813 -1.8565605 -0.08619311 -0.14363104 2.511037 1.6958613 -1.1475853 0.7238201 1.5285668 -0.36325663 -0.81456447 2.2178237 -0.8769796 -3.2464402 1.4060475 -0.6570991 -1.666991 -1.953866 -3.4472373 -3.205696 -1.4778026 0.8069494 5.2184696 -1.1511531 -1.1002543 0.2793741 -0.8605792 -0.9545428 1.9838718 2.671953 0.64390814 -0.70514584 4.1300573 -0.20749176 0.07039446 -0.080529965 1.42113 0.17442119 -1.4600788 -0.77994996 -2.453278 -0.23396379 -0.58375466 0.37179893 2.5165293 3.494099 -1.6841997 1.4643955 1.0703042 1.9691026 0.18608081 0.09016785 -0.013840675 -0.24721709 -1.3095504 -0.69930255 -1.6609099 -0.41879666 4.2030697 -0.24913327 1.649329 1.0826848 -2.1478112 2.6766672 1.6627421 0.8296177 1.896526 -2.9282901 1.1361816 -1.3344146 -0.01327084 -4.767438 2.8306096 0.6016881 1.827297 -3.464733 -1.0624192 -0.6859738 1.1525339 1.5334512 -1.5810401 -0.4030707 0.8595748 5.200749 -0.3467059 -1.6082112 1.8171812 1.2487314 2.3795576 -1.0801353 -0.7369022 2.2389863 -2.056913 1.5409193 0.31117254 2.9269347 -0.5629907 -1.8541317 -1.6969105 -2.6230657 0.71244264 -0.4258899 -2.8145592 -0.08472106 4.040292 -0.7536511 -0.89394593 -3.8694189 0.9024755 0.5176704 -0.58904886 -0.020329721 1.1758034 0.9522092 1.6353364 1.1959368 0.4043708 -0.63093245 -0.7207825 0.33057564 -5.0484633 4.083405 1.214428 -0.39392734 2.4764194 2.603726 -1.5670395 -3.9450996 4.212376 2.7027233 1.7834258 -0.13340487 2.083848 5.833183 1.9713688 -2.7181592 0.13494417 -2.1875985 1.3431785 3.2930963 -6.493729 -0.8372078 2.857475 -3.02234 1.4752375 -0.44744265 0.917733 -1.9462563 1.6506546 0.9218973 1.2161165 2.086633 3.843671 4.7687697 -1.7175273 -4.903573 0.5422398 -1.307087 -2.7786527 0.57960594 -1.0508283 3.5725622 3.474579 -3.9808402 2.2241235 2.5045094 3.2146082 0.76383644 0.5714943 -0.40226218 -1.797235 4.5642567 3.5643516 -1.4143915 -2.5104945 0.81696814 0.68783844 -1.8693022 -0.5028139 1.9367479 -0.06766085 -3.3650153 1.3387128 0.6335472 1.0975143 1.7278844 2.8955023 1.2763973 -0.5573765 0.122485444 -0.7955822 2.5159504 0.8615618 1.6444961 1.6016313 -3.2115939 -0.07895383 1.0155438 3.0893328 -0.7978231 -1.4615699 0.5323995 0.8726927 0.39873424 2.2917461 -1.4282026 -1.3043685 -0.17269626 -3.0603752 0.607989 1.5798911 -1.5884209 -0.366 2.934118 1.748554 0.6944378 2.9385786 -2.3772438 2.1055822 -4.8824167 0.661057 -0.59633315 1.7784417 -1.1660374 1.2358274 0.74299586 1.7573732 -0.97226083 -3.137086 0.99996054 1.8281264 2.1025555 -0.8137077 -2.8024132 -1.0971686 1.6131895 2.1833825 1.3323326 -2.120712 0.049101256 -0.90421295 0.35226837 -0.041529335 -0.8978804 -0.06232945 0.3924737 0.85648316 1.1291034 -0.5197028 0.09900837 -0.033725847 0.5940013 -2.8035204 0.54738545 -0.22800975 -0.2986161 -1.7849793 -1.1180606 -2.990494 1.1580799 0.48415762 -0.47974968 0.6825066 -0.034941785 -1.5522077 -2.3174953 -0.995397 2.181244 1.2362688 2.0946944 -0.18229818 -1.3744495 -1.3635241 0.7947465 0.072926044 -3.6354542 0.047849596 -2.7216744 -0.36134297 1.3254483 -0.9247363 0.90798014 -1.0255948 1.4432408 0.4809584 2.5570107 0.78794545 3.4234884 -0.72005844 1.4157383 -3.2206395 -0.044480607 0.34459674 0.8621506 3.0833619	Poly(ethylene glycol) methyl ether methacrylate is a poly(ethylene glycol) compound having a methacrylate group at the alpha-terminus and a methyl group at the omega-terminus.
66643700	-2.4352283 2.4130058 -1.3307194 -3.117947 1.5386779 -8.656384 -1.8436786 2.834667 -2.6748962 1.4597117 4.8825893 -5.757736 -0.00082995 3.354325 3.4643044 -2.5003443 -0.026766226 -0.3741418 -7.5327697 3.939359 -6.281092 -4.0653906 -0.8208363 -5.5082407 0.56206816 -0.30955288 0.9659696 3.696364 -4.1264787 -2.7633207 -1.7517191 -1.645191 1.5673169 4.251491 0.032606557 4.3210273 0.10023688 2.6811302 0.41812465 1.8395443 -2.0743346 0.63538575 1.8897893 -0.5218268 -4.385835 -1.336532 4.7050476 -0.85403484 -2.1089692 6.064174 3.6884518 3.4234245 2.225545 3.4922976 0.10490912 1.9805678 -3.0157452 -0.14308794 -1.8676729 -1.3651749 -0.30164683 -1.3776273 1.439427 0.7761493 -4.1270614 2.2502687 1.5864143 0.6727233 -0.03809601 1.9779847 2.0976171 1.3467712 -1.3736751 1.0303756 -2.5163715 -2.9570289 -4.472634 4.079836 3.9115663 5.345313 -0.30580962 -3.6956112 -0.7391126 1.8973421 0.84216535 -2.5799792 -1.2754611 1.3529029 5.208991 -0.47541577 0.17935376 -3.799396 -2.4108498 2.1418378 0.27789602 0.6632103 2.9013398 -1.4693644 -5.7037687 1.1156356 -1.7213694 -0.3656503 -6.0499463 -1.8119675 3.425311 -0.21875736 -2.6661563 -1.6902044 1.2908956 1.3651834 -6.6292744 -2.7403898 -1.4194432 -1.6547325 2.771971 -2.4883249 3.4284163 2.3341124 0.4245732 6.402565 2.1312196 0.5006366 -4.771026 -3.5158408 5.664383 -3.2950046 5.234233 5.080312 -1.1085162 1.3338225 4.475843 1.2964903 -4.2901673 2.950998 4.6404657 0.6267546 -0.08967362 -3.7796357 5.2194643 1.7414049 -2.5071797 -0.9424536 0.93712616 3.182279 9.447303 -5.2728534 -2.5259356 2.7138522 -4.0674314 0.5980428 6.174889 -4.3800507 -4.5148706 0.31097865 -1.4987146 1.1323354 4.9629526 0.38919947 2.2173622 -3.2136292 -3.1111586 -0.20663297 -3.1286635 -1.6680033 3.4329166 -3.5305161 8.882185 1.9995831 -3.4878378 -2.8700428 0.8847735 1.8842303 4.727845 -0.13299894 0.3500464 -1.3245037 7.5380535 3.6729228 -5.626895 -3.0768425 4.247237 0.5233298 -5.701206 1.1697996 3.8402905 2.705426 -2.7116528 0.9304747 1.2150598 1.8741733 6.6947603 2.1335502 2.729447 -1.1219931 -3.225657 -1.1059432 4.0405507 1.1195163 -0.3649243 -2.2649715 -2.4552622 -7.530793 3.1700711 4.1458406 0.25083676 0.36821467 1.1489853 0.62025565 5.00456 4.2874727 -1.287272 3.1450372 0.26790938 0.58867645 3.6425498 1.6257052 -3.6809897 0.20561416 -0.016397774 -2.6616514 -1.0250176 -3.3182366 -5.8007092 1.0373937 -5.0193887 -1.4537768 2.1037476 1.8093343 -0.95534575 0.7963321 0.8033105 6.5508204 -1.3035449 -0.33812475 -1.1418375 0.8589922 0.65476125 0.86067414 -1.9623133 -0.9287025 0.71611506 -1.9007292 -1.981113 0.010091493 -0.02823165 -2.2528124 2.8973591 -2.214289 -3.766203 0.975873 2.0136786 5.087829 0.7697006 1.9724227 -4.407334 -0.5782538 3.7699666 -3.6154807 0.2831401 -2.3437395 0.40202656 -3.7229252 -0.998965 2.4212215 -3.2181249 -2.3348806 1.3725253 2.0027921 1.9461567 1.967157 0.78487533 -0.9590289 0.28160423 7.1074886 8.001034 -1.9000186 1.2398764 1.5454979 1.2525737 -0.91180724 -5.8305645 -4.0707207 -1.9109193 5.3705826 7.0068207 -3.7511349 3.8854592 -0.08125095 5.977769 0.8250402 6.3437014 -2.5037146 5.7797513 -2.5698726 -1.1031711 -3.6855705 0.58638155 -1.0649896 4.2526608 2.433404	N-sulfotyrosine is an N-acyl-L-tyrosine obtained by replaceing one of the amino hydrogens with a sulfo group. It derives from a sulfamic acid.
7099940	-2.450533 5.985637 1.3316424 -1.3449392 0.21315926 -12.532805 -2.3183937 1.3493634 4.2124743 2.0682588 0.9959011 -4.757422 -4.3144317 5.6503286 4.1165676 -1.7418172 3.5072863 -3.2179344 -14.404766 7.444931 -3.8379934 -7.1993904 -4.012999 -6.0706105 -3.4476388 0.1835475 0.17721847 4.448544 0.07449712 -4.41311 0.39146453 -1.1537615 3.0887403 5.104937 7.3042765 2.7874677 -0.522052 5.2217355 1.2519865 0.81066734 -6.8617597 3.2152102 0.042883754 -1.502772 -2.1863475 -0.6247185 2.2859664 1.7850392 -1.1686645 9.860592 6.248603 -1.0392392 4.5436535 1.667744 5.175981 -0.42703205 -2.9925165 1.2323698 -2.936215 -0.84574896 0.95631075 -3.520774 -0.4985063 3.063714 -3.4948986 1.230382 0.9877403 2.0935102 -1.6625122 -2.0605931 0.9495485 3.712527 -4.417224 2.1558335 -0.6681173 -3.5133317 -8.854819 7.350078 1.7554626 3.8698423 -2.1455774 -5.3108487 -1.3239256 1.3625534 1.288291 -1.8292531 3.240366 0.22890443 5.5123425 -2.3441226 -0.81405836 -3.440753 -0.120562285 2.101005 0.5652682 -1.9367533 3.8164158 0.9381067 -3.469866 -1.8381493 2.413551 -1.9849546 -7.8572927 -1.4484826 5.687133 2.3743985 -0.5168117 -0.97220635 1.7204002 1.4643564 -2.9517481 0.78693336 0.20955116 -2.398743 8.769019 -5.5927773 -0.3384871 3.180088 4.885526 5.572704 4.920108 0.8921542 -7.4163055 -2.3918433 5.1021504 -10.334101 8.144236 5.5465436 -5.8389482 2.95011 1.7088596 2.6024342 -8.210128 6.955742 11.947666 4.1777287 1.5874088 -4.132655 7.367341 8.138314 -4.492273 -0.20895731 1.0867772 3.049996 14.235557 -6.417093 -4.4152637 6.8557014 -7.056417 2.6108353 8.10899 -1.4165858 -9.261922 2.2820969 -0.5416094 3.5618176 9.743824 3.164997 8.629625 -5.4587665 -8.415664 -0.13637349 -4.623831 -1.0498096 4.8460875 -2.6846762 16.74721 4.473172 -5.58532 -1.3746442 3.2789557 3.549548 6.76178 -2.0072076 0.8725511 -0.14510947 7.5375056 5.7331133 -3.8047955 -0.5002178 -1.0355837 -0.14413564 -7.55241 -0.33449888 2.380004 -1.5631522 -1.5541658 -2.8838487 0.12996344 -0.3607734 5.678647 1.0069404 1.2596931 1.9799042 -3.0638294 2.5488102 2.5819223 0.36084506 0.37683877 -0.07794039 0.076199494 -3.7012434 2.7850778 7.423737 2.0610266 -0.45689562 -0.45116085 -1.000964 2.8877907 5.5100555 0.3407598 2.064418 -3.2067397 -1.3183155 1.3694057 3.1969256 -2.9535065 0.8218188 3.298303 -4.9102073 -0.1249269 -3.1280847 -3.6037087 3.3895428 -5.0595098 -4.269176 -1.7208376 1.3358968 2.4459467 0.0741218 1.1783202 5.427158 1.1914353 0.22440904 -2.4894884 -0.0482682 3.7310104 -0.07511796 -5.776167 -2.7245827 -2.0637236 -3.1537786 -2.2211366 0.25821638 3.365738 -1.2336295 1.9287593 -2.749946 -3.3152764 0.48023573 2.962297 4.0405297 -1.5358143 1.3982793 1.3524445 3.7535622 1.7772598 -8.610137 -2.0428126 -1.1474247 -4.542626 -3.932943 -1.0747834 1.0752878 -2.35958 -3.049359 2.6393628 1.9981955 3.7030504 0.9619029 1.7111157 0.13988183 1.3673407 5.013168 10.509855 4.7619247 0.8223698 -0.98344535 2.2815452 1.6591601 -2.4369218 -4.30281 -0.97918296 1.9723611 5.521897 -4.975847 -0.124256164 -2.637393 6.9842067 1.3887769 3.0112884 -1.9556168 10.141002 -1.8381201 2.7328684 -7.655697 0.29992825 -2.0644667 4.5254655 4.495298	2-(beta-D-glucopyranosyloxy)benzoic acid is a 2-(D-glucosyloxy)benzoic acid with beta configuration at the anomeric centre. It has a role as an anti-inflammatory agent and a plant metabolite. It derives from a beta-D-glucose. It is a conjugate acid of a 2-(beta-D-glucopyranosyloxy)benzoate.
5469424	0.015081182 4.9786744 -0.00057707727 -5.160187 0.548708 -10.655899 -7.5500836 2.6327412 -5.999345 4.540396 13.32645 -9.448217 6.196851 7.6987286 6.4161143 -2.2066052 4.625608 1.6771442 -12.031569 7.0942955 -3.6652663 -5.742958 1.0638143 -10.653285 -1.4615978 0.03394915 3.939167 13.131294 -4.4601245 -4.940304 -0.8837135 -3.1780286 2.752111 3.9436264 4.1572504 5.6397657 3.990495 4.0738263 1.7730565 1.5663775 -1.1948848 2.1333723 0.6312302 -6.120652 -0.011229783 -2.3837276 6.711294 -4.67048 -1.0706639 3.5859458 8.625324 1.5144594 0.83913493 3.2595067 -1.6664482 -0.10980421 -6.211341 -2.3836715 -0.67980146 -1.0745192 -3.2086506 -0.36387303 -2.2543693 3.193834 -0.917878 0.94739246 0.41279522 0.60765517 1.6141961 -0.6083139 4.618881 1.359303 -3.457379 1.8616927 -3.6319664 -4.015109 -10.418419 9.627304 8.185421 9.415252 0.30711687 -4.969135 -0.47837928 1.0712373 0.9462478 -2.6844122 -5.258917 -3.7472763 9.288194 -4.08473 -0.7950533 -5.4457273 3.0713856 2.0234823 0.9395417 -0.79595494 1.9361632 -1.9516819 -8.446995 0.41948178 1.4100415 -5.3643336 -6.6103306 -3.1190147 1.6263785 3.0973117 -0.8333019 -7.483172 3.943777 1.373912 -3.3684204 -3.87226 -8.204066 -4.251933 7.121687 -2.726505 2.290065 4.2497334 1.2828162 7.5676503 5.2707243 -2.1945372 -1.7130127 -3.0858738 9.342902 -10.379114 6.358241 8.257567 -3.8168795 2.9677973 4.0359917 -1.1954113 -9.765423 0.6681433 7.266074 4.1149497 -2.0088513 -5.7069335 6.068512 7.4008403 -1.0930364 1.3358176 -0.7239903 4.352385 10.164262 -12.377898 -3.4489157 2.3705153 -4.7435207 1.0812103 6.64752 -3.9183495 -12.217251 2.768699 -1.6888283 2.313041 2.4674444 1.0046798 4.4259543 -8.433528 -5.594978 1.6547568 0.7167257 -4.174071 9.830745 -2.0762951 9.170689 8.2470665 -4.446738 -3.470488 -0.5459552 5.185295 5.3710637 0.9226923 1.6482415 -1.235805 7.0146465 0.83192796 -6.3342466 0.07627456 8.086994 -3.2591436 -10.515446 -3.3506517 4.103787 -1.148349 -9.381577 0.7772145 -2.794095 1.7906444 7.0895486 0.7294928 2.9568784 -1.2558213 -3.3066657 2.4374714 9.093713 -1.6511844 1.7473626 -0.35314304 0.6966454 -7.0838714 2.9034402 2.6470242 0.20185696 -2.2328742 0.72713315 -3.5947905 7.868286 1.216496 -1.9434984 6.3983073 4.816133 -2.9587321 6.127684 0.18250248 -2.2881563 -0.6565845 0.7086096 -3.4832056 2.965592 -2.385 -10.163868 0.07890388 -7.737156 2.8222969 3.8773487 0.2877909 -0.4678574 -1.7062763 4.58504 10.802205 0.5403309 -4.382021 -3.835506 -1.6139365 -2.5164363 -1.5584129 -3.3079937 -3.889342 -0.55363035 -3.2237618 -1.6704068 -1.2245551 1.0187997 -0.42430398 -0.62146264 0.16747908 -4.267184 3.8614006 2.4190693 7.2738156 1.618943 0.21680623 -4.046046 -2.5023406 5.0835037 -4.3563285 -0.8483776 -7.099845 0.018904462 -7.6657276 -7.1040554 1.0238192 -7.1532507 1.7667553 2.353465 1.033463 1.4003099 1.9758416 0.5458046 -3.5194876 1.5519837 9.118453 4.898451 -1.2905024 3.1304212 6.764415 2.6241734 -0.61497015 -10.633919 -2.4593956 -4.7999473 6.5414767 3.9932258 -2.1974242 6.279483 -0.97741157 5.6039405 2.4905252 1.386395 2.0031219 4.357099 -1.3650416 1.806619 -4.0225163 3.1567338 -1.2340822 3.2498 6.189392	Demethoxycurcumin is a beta-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in Curcuma zedoaria and Etlingera elatior. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid.
10288191	-1.9240118 5.9945955 -2.964909 -5.6313252 4.063879 -6.6489983 -8.17641 6.4139266 -1.6415746 1.6570101 5.3045588 -8.784651 -2.3896408 10.077228 2.7551093 -3.023164 5.850342 -0.5203033 -13.521944 6.873312 -9.72891 -4.3278184 -3.3540525 -8.266172 -2.2363164 -0.35660017 1.3296493 7.088423 0.5473565 -5.3660245 1.2459008 -0.37846306 4.2779417 6.0180826 2.4900422 4.1235723 5.2134395 5.5798907 -0.31851888 -2.4288852 -4.1706944 0.23857573 -1.4198618 -6.2441773 -3.8434758 -1.4880401 6.876075 -3.7612853 1.782888 5.477483 7.3197303 0.32122177 5.205051 6.0314155 -1.4302077 -1.4081932 -0.3509786 -5.3858557 -5.7624917 -4.0172696 0.90819323 0.33889556 1.7981387 0.47451076 -1.9866503 2.121499 1.9593717 -0.27897796 -0.49548 5.267053 0.60268044 0.5462536 -4.2338367 0.8334933 -5.5843515 -0.23990718 -2.6634007 6.295736 11.56372 6.6092467 1.5378883 -4.613775 -0.93886244 2.2934937 0.66310406 -2.932079 1.1333832 0.930615 11.532387 -3.9275298 -5.2701993 -6.7586293 0.94549936 -0.9164665 -0.112586915 2.2247179 2.5123882 -2.5273561 -5.078374 3.9204874 1.5412208 -3.4137673 -6.915978 -2.5313249 1.5670178 1.5544707 2.8673809 -1.5448594 -0.24427862 6.557981 -5.9695673 -1.6248864 -4.361692 -2.4857876 5.928434 -6.3029423 1.725547 3.996321 3.5924978 8.232984 7.3039613 -5.3875504 -8.562451 -0.6539497 7.470449 -7.1331744 13.234079 6.4238973 -2.4786515 5.0923924 8.118139 -2.1872246 -12.5625 7.7053823 12.578422 5.710458 -1.5642498 -6.9145117 7.4438996 9.30549 -2.6236281 -1.4631661 0.6996762 5.793241 10.2830715 -11.105563 -5.167374 7.51712 -10.640787 1.6499397 8.651124 -4.343151 -12.447348 2.9058318 -3.2388632 -1.928055 9.055345 3.7020323 2.866606 -7.1938767 -3.2659345 -3.3252263 -8.588546 -3.3478637 5.661764 -7.480068 12.762463 3.3769794 -4.2416825 -2.3856204 -0.13193941 -2.1396425 13.055457 -4.70562 6.8288355 -5.660786 5.227044 0.38505748 -4.2157445 0.7750591 8.397982 -0.33981535 -2.0097508 -2.9395833 8.61799 -0.70142454 -7.276083 4.2771826 -0.26786956 1.0181507 11.458343 -2.0797954 -1.8529215 -2.3489952 -5.295048 -3.2382503 -0.039359003 -2.6684785 -0.5215397 0.5823121 2.5260036 -7.137396 2.9169679 3.5428977 -2.074446 2.1016312 -1.3850756 -3.3370192 6.6593885 3.9364257 -4.357845 8.921484 2.8519778 4.705058 7.366295 3.6516516 -3.7409077 3.5740924 -4.0006022 -1.9830174 4.8678946 -9.377549 -9.968284 -1.4931402 -8.628307 0.027959473 6.0612044 -4.314813 4.353345 -5.340521 1.1323938 10.233624 0.3576917 -3.844446 -1.5716286 2.3697686 0.71552825 2.6011157 1.5950682 0.9973727 4.300988 -6.9895706 -5.48587 2.6574523 2.7885356 -1.6016936 6.112279 1.8576174 -6.3792353 2.374966 5.141418 7.722425 10.345924 -0.7981585 -8.194829 0.18405019 5.2918577 -9.355821 4.0354576 -8.221275 -2.314471 -3.8634963 -4.101276 3.6900263 -6.868362 -0.79656816 -0.08367169 2.610425 1.6955003 2.1247518 5.4489527 -1.5524479 4.9281106 9.780367 15.361721 -5.356679 2.912556 2.9833915 -1.4011056 -0.15064314 -8.624594 -5.457745 -6.33042 5.1145887 5.559687 -4.2615294 1.9902211 -4.1430035 2.97944 -2.5838757 3.949272 0.23865172 9.902291 -6.123372 3.1710672 -9.412376 2.017164 5.287221 1.7533188 4.5624156	Binimetinib is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, a member of bromobenzenes, a member of monofluorobenzenes, a hydroxamic acid ester and a secondary amino compound.
71464612	1.8531969 7.7889385 -1.1978549 -10.324315 -0.87364805 -14.00516 -3.6464095 4.481144 -5.13925 2.7378552 5.2955546 -11.058474 -2.0220013 -5.491952 -4.298219 -5.2346606 2.117093 -1.3030796 -9.879612 6.453324 -8.068102 -5.5166416 -6.533292 -7.578459 -3.8973427 2.2096424 5.662085 6.542359 -4.4107347 -8.570121 1.6583039 -3.6176906 -0.14887741 8.752787 5.789788 2.1475835 -2.7855759 4.801015 3.0376701 9.719358 -6.024216 0.812763 0.029687583 0.79269725 -11.735735 0.04404889 -1.296285 3.1610677 -3.8489857 7.4377875 5.5313582 3.2646253 -0.6315487 3.140229 4.363404 0.8935159 4.266007 1.9526359 -2.8425193 -3.930712 2.0098674 -4.518662 7.5207825 4.6207824 -9.411097 5.9849043 6.2751827 5.404656 -0.24130172 2.9475267 1.8251133 7.184921 -9.463284 -1.194486 -4.278713 -2.1901295 -5.2410145 1.1481415 2.1764529 10.448438 -11.591407 -8.092459 -6.497499 10.230438 8.834511 -7.240045 0.5399554 4.9635425 8.068571 0.1167927 -1.4817191 0.8180976 -4.8005404 7.957912 -3.4221888 3.3648589 -0.4879732 -2.7594638 -6.1947203 1.169627 4.159598 -0.5691687 -7.661989 -5.2441173 0.9942471 -4.7827544 -4.1968307 -1.0284345 -3.1376443 7.528915 -5.885243 -3.9043658 -4.5780516 3.9410539 5.922861 -5.383517 3.4305055 6.2602425 4.6455355 7.458639 1.689595 -0.8101932 -6.780189 -0.9813531 4.123402 -7.885128 13.982262 11.699097 0.11319348 3.0863464 11.428791 2.6629748 -9.742955 11.408227 9.037119 -2.338078 -1.6086845 0.6868143 15.354114 1.4978497 -1.1333251 -4.8923516 3.4788022 7.3676 11.48359 -9.850504 -4.459415 10.376257 -7.6112185 0.84796673 2.8905003 1.0497015 -3.9154654 0.4379811 -0.95699084 0.32256722 9.873237 5.492074 9.044364 -3.9853766 -12.847054 -1.4382883 -6.013204 -7.8453712 -0.23287915 -11.228917 17.198566 4.9783826 -5.9982414 -0.46989974 -5.8946433 4.717431 5.816951 0.95998037 0.030124504 -3.5686479 11.4585905 12.892887 -11.396653 -12.868959 6.560912 -2.5793307 -7.3602543 3.614906 6.8187413 2.6197588 -2.9465373 0.49087086 5.4493027 7.58938 13.25043 8.133507 5.046348 -5.6457405 -6.841227 2.885227 4.901981 3.2384095 3.1620302 -0.9597519 -4.868909 -5.589495 1.8772413 6.4550695 0.037210226 -1.0071461 7.404677 5.681443 4.514897 9.093145 3.855624 -0.1359351 -0.017240822 -0.8143742 5.066663 4.075469 -7.5048504 -3.6165287 3.8145254 1.9889104 3.461635 2.9861143 -6.1354184 2.6907644 -10.252623 0.6990417 -5.451432 0.57071227 -9.796138 7.4971895 -1.0021147 0.8719206 -9.7043495 -2.40693 4.3834796 6.871703 6.993118 -0.10549131 -1.1424601 -0.9221181 4.76705 0.4051383 -3.79954 -0.64764553 -0.34127542 -6.4762836 -0.4836718 1.0138566 -5.840417 2.6726027 12.270124 4.3136845 -1.8207884 4.696728 -2.870236 4.8618226 8.918042 -7.028976 3.538725 -3.1060665 -0.27876067 -8.385648 -0.36362344 -0.18933478 2.403331 0.2844032 3.5008771 5.849434 9.539532 -3.5937624 -5.1420856 1.9269079 3.8892086 5.9881277 8.964683 -2.7358787 -3.537223 -3.0457113 -5.672153 -3.41574 -7.546866 -0.97418976 -0.2944606 0.35639298 6.52299 -3.6137164 1.1387334 0.033149876 3.5952847 -5.3613644 12.126148 -4.4346375 7.0489397 -4.0122952 -2.5112162 -10.519845 1.9691179 -0.9287044 5.753943 5.976617	Asn-Asn-Pro-Ser is a tetrapeptide composed of two L-asparagine units, L-proline and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-proline and a L-serine.
56668492	4.2464304 6.6388416 -1.2781614 -5.8536057 -8.679092 -10.360516 -10.319911 -0.36936483 3.9023995 7.9428654 12.116844 -5.5381556 2.1319478 9.011786 2.3154125 -1.0411756 11.237584 -0.40618157 -14.8401785 4.335017 -0.57220864 -13.279235 -11.784632 -3.1412206 -10.789487 -4.4213104 0.7106055 19.779364 -0.43088904 -8.201801 3.2093544 -4.0087934 -3.0327852 6.0477414 13.318559 -0.15590492 0.4999798 8.271346 0.96414506 -2.67593 -4.7855515 6.3646708 10.072296 -7.833073 -2.4980078 -7.600718 -0.6307869 -0.6773557 -1.9146924 7.167568 13.401265 -6.7006183 5.4286737 2.2096756 5.2831683 4.9187317 -3.971599 4.0213213 -2.879818 -1.890443 5.2463064 -7.6977644 -3.4502702 17.65563 -4.537426 3.601061 7.0981636 1.3275473 8.0507145 -0.48514423 -3.4691749 4.476185 -11.324259 2.0695984 0.21172011 -1.4074631 -10.898866 16.297382 4.3825927 9.461652 -9.62298 -1.2703954 1.4368138 11.637768 2.162959 -10.128971 5.8486943 -4.6677704 20.724546 -5.4097075 0.63794994 -0.060207978 -2.2832937 4.0858994 -7.9837728 3.4678667 4.6563964 1.8188163 -3.320961 -4.2944403 6.557057 -10.477193 -11.495651 -4.1913185 3.394613 5.40811 -4.2894673 -13.274469 -4.914805 11.940095 -5.2217126 0.23177709 -2.366582 -1.5150397 10.443522 -4.8454275 -2.9153373 3.2121542 8.377602 9.173487 1.2014405 1.9778051 -1.5074652 -1.5329746 7.4579844 -18.395111 16.419432 8.758133 -0.97706044 10.6654005 5.4397683 3.462486 -15.021666 10.216122 15.4650345 4.7321095 2.6860485 4.737131 15.808464 10.681725 -2.5750864 0.6278493 -3.3325372 4.3129354 4.793806 -17.246878 -5.8173895 7.4765997 -7.6231427 -2.556801 -5.484385 1.6826501 -12.303668 5.4026976 6.7550125 -0.69444966 7.837932 8.440181 12.376122 -6.8712764 -11.961027 3.9623792 -3.7589407 -10.130866 -7.4955387 -3.0750418 17.680014 9.46462 -14.265454 -0.4418546 3.8350563 11.870404 1.1557659 5.391795 -7.841472 -5.272214 4.3473797 9.830723 -4.912912 -2.7836983 -2.6965244 3.949702 -14.110479 -0.3555567 2.841897 0.8335203 -9.900009 5.401013 1.8055601 2.847786 9.09646 9.365101 4.474793 -3.8562267 5.793639 -1.5967777 12.514734 -1.0376247 2.5037887 6.6120353 -1.0575489 1.1518003 2.476353 11.642024 2.78383 2.243467 8.316088 0.56461304 5.0675473 7.7261715 1.1139487 -3.8786616 -1.4062536 -10.5276165 1.6905253 4.838239 -1.4192076 -4.7871203 3.2457993 6.744021 4.5607595 -1.535557 -6.646397 2.5865111 -4.971036 -3.8205075 -3.7594144 3.7519855 1.2244899 7.022814 1.6643833 3.313573 3.7597735 -5.2400002 4.649413 5.6861315 3.34509 -1.4769841 -8.381639 -8.879539 -4.6851683 3.4046044 -6.49372 0.6885473 -4.215655 -5.5832195 -0.5168158 3.132824 -8.7158165 -6.467093 4.729824 1.9593406 -1.873654 1.2736398 -0.8435042 5.156594 2.0358572 -4.313704 2.0874376 1.0484483 -5.9620237 -1.9963719 -3.4182081 -1.9244928 -3.7042634 -1.8429468 -1.142829 0.40210035 5.9598966 -3.165084 -0.8967127 -5.539975 -0.5318437 10.513384 9.49001 -1.7571554 -4.125914 0.4503731 -3.8522139 -2.874771 -14.947269 -1.3868415 -3.5136313 4.682997 1.5347784 -4.7188387 -7.293899 -3.3213735 7.4977865 4.387645 8.524456 2.201672 14.004669 0.45489472 -2.369824 -17.215961 2.4383452 -2.814637 1.3774734 9.587989	Ajuganipponin B is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
71312006	-1.9677225 12.160516 -2.86075 -8.445817 2.6787982 -8.121575 -12.0959 5.8539686 -5.1461234 5.141681 10.034262 -13.061483 -0.38514426 12.457706 4.760962 -4.745965 0.35238636 -0.6746093 -14.662226 6.3764887 -11.535109 -1.5835063 -5.533628 -7.7936807 -5.0430064 0.2196053 -1.2508348 9.294504 -1.2416711 -8.202375 2.7879899 -0.31398728 1.0690691 6.212299 5.575787 5.617084 3.0567193 5.1432877 2.2006283 -1.6890668 -2.764061 0.95763 -2.0774937 -3.8710127 -6.267213 -4.638208 9.933618 -3.8424327 0.6660435 7.4325666 9.738004 0.7910507 6.040409 6.016435 0.93779254 -2.114436 0.6604024 -3.4816732 -8.717907 -3.3796241 0.36022285 -4.1901255 4.258406 4.9436154 -3.4634202 1.2512782 1.2144672 2.6716032 -3.2720006 4.6788206 -1.8398446 2.2340941 -8.987227 -1.1280494 -4.515366 2.8210151 -6.0316935 8.902815 8.065807 9.1114645 0.05236721 -2.718064 2.8297024 5.524784 -2.4911096 -1.9516428 3.568653 -1.4549763 12.818078 -5.7256813 -4.902626 -10.138517 -0.6086077 -0.53554744 1.1343951 4.7603273 -1.1909654 2.0977 -6.187127 2.769354 -2.8196428 -4.7303324 -7.523758 -2.0497317 3.1705687 -1.7001966 0.72724617 -0.79913753 0.3728097 6.3749948 -7.7833133 -6.359988 -8.324787 -5.948028 9.7732725 -6.3800135 4.050555 6.1761007 4.9255 10.48261 7.314363 -2.7082298 -11.447781 0.27370486 12.5106325 -7.5853662 15.906076 8.676823 -1.2607497 3.3466616 9.114609 0.6008926 -12.310658 5.283925 11.181949 2.6541374 -3.4685376 -6.9969954 8.6222515 7.333259 -3.5785925 -3.0152953 -0.01134905 8.36331 11.1776285 -10.815011 -4.9974656 6.312714 -13.700821 1.7381424 11.756469 -5.8842454 -19.562826 4.5801487 -2.9530346 -4.075703 5.8520074 3.8693743 4.938392 -10.716257 -0.16060892 -2.633005 -11.503347 -5.8969193 6.3023 -6.136581 15.543881 5.2116075 -1.4178499 -2.9484186 -2.0793178 -4.4834666 10.237015 -3.3770387 4.331457 -6.1696424 5.377349 1.095798 -6.2260065 -3.0174322 7.8353286 -1.2856362 -1.3116314 -1.5541995 10.120939 0.3109638 -6.98391 5.818921 -0.9962423 -0.0060235932 14.340969 -1.8775511 -3.9773903 -5.2109075 -4.6822915 -4.2071347 -0.6985664 -2.4623616 1.6274517 -2.2031574 6.249399 -10.777865 3.934952 6.584161 -0.68573093 4.4820514 0.6983712 -4.265831 11.686301 4.5988975 -0.4163831 10.842314 5.225054 9.307288 4.7523503 7.825116 -0.9432008 6.106481 -2.7915049 -3.457073 3.3135765 -19.567762 -9.363823 -2.4303117 -11.867179 1.058113 8.75184 -7.1165085 3.3525636 -3.150332 -2.3639603 10.637882 1.6969308 -6.5652413 1.08306 2.2550735 1.3610799 1.3848029 3.9376383 -0.2654276 0.61936265 -8.517314 -4.3391323 -1.8628821 2.348387 -1.0236238 4.3107467 -1.9948707 -6.7219963 0.9196499 5.2483554 7.644631 10.555217 -0.16282454 -5.5558047 -0.17821363 4.9509754 -6.5432243 -0.26206324 -7.329217 -1.750785 -2.960321 -7.6852136 7.6495676 -5.885632 1.4729855 -2.604388 2.7067668 2.145489 5.569623 2.9226208 -0.54048955 3.4353123 6.665265 17.97127 -7.3897834 7.4967933 3.6550846 1.1950536 -0.32748717 -7.275851 -7.8821225 -2.3935087 10.113742 8.187737 -2.9986372 3.1563435 -3.3145518 3.5349848 -5.3976026 4.666456 1.5975287 8.673889 -9.252133 0.9371679 -8.499749 -1.1251203 4.4542046 -2.221515 2.4739804	(R)-DRF053 hydrochloride hydrate is a hydrochloride and hydrate of DRF053, an analogue (and more potent version) of roscovitine - it is 2 fold more potent against cyclin dependent kinase 5 (CDK5) and >150 times more potent against CDK1. Formula C23H27N7O.xHCl.yH2O. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a hydrochloride and a hydrate. It contains a (R)-DRF053.
91972203	-13.019384 28.301912 16.749846 -3.5387268 3.1678758 -81.92356 10.223127 -1.1728172 49.280437 19.157661 -0.33378884 -19.938112 -38.459644 22.749279 21.493986 -13.401047 21.636202 -37.63549 -96.85655 47.129868 -23.982529 -62.882393 -47.67075 -21.605413 -36.18007 8.353546 12.93303 26.166672 5.864744 -26.09677 10.476343 -9.028414 12.617801 36.829697 68.571976 1.432519 -21.691599 43.66208 11.368275 1.0602263 -44.111565 18.68435 -7.7655764 4.6968856 -13.335493 -0.38767263 -4.1443295 30.699589 -5.116243 87.63953 31.050035 -13.483762 42.731926 9.117578 64.808914 -0.6696013 -15.607321 41.626686 -15.98117 -10.624492 19.434494 -30.089087 5.4348483 22.59382 -27.115232 1.0749179 20.375555 15.476905 -1.896998 -30.238892 3.324353 19.396435 -45.456482 17.733126 -1.4172326 -27.62892 -73.04552 45.684002 -2.9309647 10.313176 -41.57952 -30.467386 -23.798817 12.79399 24.991629 -11.007976 37.255737 12.221666 35.024 -13.722552 -5.894502 0.72424823 -1.1224685 17.635124 -9.150584 -20.624851 36.999176 11.218236 -0.1742212 -15.240941 41.342438 -2.9827783 -58.01697 -3.0546951 35.635464 16.327 -6.979541 3.8399744 7.444827 23.81651 -31.397602 25.790094 13.989513 -7.5590935 60.69009 -39.59173 -17.972095 23.242764 42.506138 34.60822 38.59093 14.796018 -47.096 -15.162448 30.237854 -81.80884 69.59443 34.372086 -50.331932 34.869904 1.0672078 19.203884 -54.22597 71.93582 87.41281 18.335464 20.131899 -14.679694 67.9724 57.439613 -34.267296 -1.6994867 14.765326 20.497347 92.99732 -35.64276 -31.244526 69.652275 -52.95447 8.809396 35.324493 17.996292 -40.53179 17.75764 1.3232231 23.108902 76.657326 43.61871 84.373314 -17.591286 -79.001144 2.5565588 -38.81079 -2.8977249 25.743803 -11.904604 115.454384 33.388447 -48.395515 0.54927135 33.17255 46.413265 35.840137 -9.631748 -13.850956 0.48565042 58.134842 55.8032 -14.298511 -10.918286 -43.491108 10.168518 -40.541832 2.3371353 5.113614 -14.166441 10.82784 -33.200886 15.55763 -3.1459966 28.50225 21.86291 11.039422 27.76941 3.3656368 30.357641 7.99852 4.250647 9.53985 10.861183 1.7326169 -8.082968 22.646908 57.25623 21.513063 -4.9041657 -8.226047 2.7965403 -2.7918358 33.417004 7.877043 -12.215843 -30.702272 -16.888218 -20.988115 36.176228 -10.97905 -0.50458145 21.171776 -23.621655 -9.106912 -0.27407703 -5.1546507 40.15163 -18.287916 -38.515068 -40.571693 15.509537 17.15571 23.572409 -1.4278669 10.680693 9.498983 4.1590123 -8.420899 7.495093 44.143513 -4.2710047 -59.221977 -26.072279 -10.990365 -3.4825957 -0.01763165 -13.182965 34.21414 9.516899 7.238326 -30.038616 -12.138157 -7.4620624 14.84489 14.172705 -25.56764 22.755194 25.13752 34.058247 0.8393305 -61.09637 -26.17695 14.57223 -27.787361 -28.926203 10.556665 -7.1787896 9.148029 -17.907473 28.730652 26.015985 43.914494 -11.348316 4.680462 2.5516796 7.2464175 5.3808613 63.770355 57.70679 -8.147927 -28.585655 31.915092 28.27674 0.3181432 -10.43308 10.748883 2.127096 41.90534 -38.19017 -23.466976 -14.952045 50.794205 13.285391 24.838667 -26.079603 72.637405 -7.1297565 19.659737 -64.22484 -12.029131 -14.9582 36.119328 16.817396	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->4)]-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino decasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl trisaccharide units linked (1->3) and (1->6). It is an amino decasaccharide and a glucosamine oligosaccharide.
121232676	2.5822134 11.571196 -2.7582104 -7.274645 -4.079354 -13.979898 -13.1110735 5.411482 -0.58148956 9.556111 12.216589 -5.4905024 -0.22799873 9.357245 7.4537964 -4.2110624 13.786074 0.58127165 -17.968834 6.7239404 -5.231264 -10.670353 -5.468358 -3.9497087 -6.482602 -3.4038992 -1.790675 17.528885 -2.4396555 -13.497863 -0.6506893 -2.9019318 -0.053240888 6.6027117 7.3365765 3.3435526 4.8905354 8.377783 -1.8159449 -0.7945319 -8.810341 10.844451 12.131326 -9.472592 -5.51513 -7.8303943 6.6952906 -2.3790884 -3.214575 7.1511817 14.197943 -6.310319 8.546988 1.921744 1.7366571 3.983236 -8.799707 -1.308128 -9.057959 2.2220569 8.232787 -5.6187143 -2.2117033 14.287889 -6.833183 2.5876477 2.7659056 1.0478715 2.9605587 1.206764 -8.504185 6.5343747 -10.847926 3.4576461 0.8778552 -0.8403648 -12.040153 12.8793335 6.27367 14.997197 -0.37367308 -3.6142724 2.2126431 7.491009 -5.214549 -8.511107 4.6801705 -7.0945163 16.726034 -3.0839024 0.74731 -8.003348 -3.1700435 4.882817 -0.86501664 3.4494858 0.92726016 2.9013295 -11.899519 -7.055714 -4.292389 -10.907321 -9.541794 -4.7157564 8.889568 5.1415896 -2.9122365 -18.935213 -2.3144102 7.601986 -5.070335 -3.3672256 -2.646779 -4.392591 15.044621 -7.5822983 5.80241 4.325934 4.587242 10.8979225 1.2881513 -1.0213022 -6.9321156 -2.4808774 15.920982 -17.62691 14.224411 7.2458696 1.4805933 7.3663025 6.656735 3.8269768 -15.503616 8.770228 13.66027 8.184325 -2.9252613 -6.674134 6.882078 14.217482 -4.0102706 -0.3776021 -2.3419452 3.4511075 13.733093 -14.658973 -6.345822 5.788191 -12.64962 0.7062839 9.410362 -5.8502774 -17.935192 3.5309057 3.2940738 -0.2306135 6.424446 2.7775683 10.415122 -14.001448 -7.6600924 0.19078122 -6.902194 -5.474872 -3.3402967 -3.104637 24.294048 9.2521 -16.271257 -6.6028075 3.035036 4.0248547 7.1732116 3.6686502 0.19838034 -7.8205957 4.8090525 7.644468 -8.688052 -1.6511676 5.959332 1.3029128 -15.208421 -1.519931 6.3543887 1.23544 -15.939367 5.749451 -2.2367172 1.9052693 16.048544 -0.09840897 -0.22350185 -6.096862 -0.39575496 -5.532935 13.583555 0.31733635 -0.06409619 3.0617554 -0.108824216 -10.227246 4.214338 12.5454445 3.3179789 6.5537057 10.378855 1.1919636 12.248788 11.295125 -0.01465559 5.3240047 -2.005971 -5.921382 6.1585684 3.305665 -3.399171 1.2415134 2.923594 0.077156484 7.7096186 -12.438371 -12.143324 -2.8715787 -8.379392 -3.002296 3.7201312 1.2254341 6.0105104 2.3787904 4.452634 12.0969925 3.5314925 -2.873302 -2.6655138 4.730127 -0.48276687 0.28910112 -3.957932 -7.6559877 -3.1088166 -1.9019285 -9.245198 3.5183322 -6.155037 -7.7123485 2.9388099 3.8394089 -10.570959 -2.0766888 4.80788 7.736371 1.3681141 -5.090785 -5.185775 7.843404 4.2209587 -7.1382656 3.4184895 -4.508402 -7.6806903 -0.16239561 -8.388706 1.4080447 -9.25057 -7.5399394 -5.9190373 1.211567 5.0262737 1.9813421 3.4396327 -6.516954 2.3930442 17.158434 17.441128 -7.1047497 0.63524544 5.771866 -4.5015135 -2.3442278 -14.942521 -12.009141 -5.5856566 11.2787895 2.3062398 -7.6726284 -0.116901636 -4.439373 9.539596 1.0064108 8.629168 1.1969061 17.73398 -0.09909802 -1.5007079 -14.321458 3.858921 -2.5152116 3.5794303 12.085095	Regelidine is a sesquiterpene alkaloid that is isolated from the stem of Tripterygium regelii. It has a role as a plant metabolite. It is a sesquiterpene alkaloid, a benzoate ester, an organic heterotricyclic compound, an oxacycle, a bridged compound, a tertiary alcohol, a pyridine alkaloid and a dihydroagarofuran sesquiterpenoid. It derives from a nicotinic acid.
6674	4.905804 7.414497 -5.0940986 -2.03019 -5.5702496 -6.635556 -4.159275 0.33836874 2.613421 7.503001 4.81019 -6.9653378 -1.8050829 11.1811285 -0.4893936 -0.91242224 11.610191 -1.1676841 -10.543324 6.278638 -7.353557 -9.859286 -8.19634 -2.0761142 -7.427103 1.6572595 1.593275 15.585938 -2.1452172 -6.6385403 0.16363752 0.14929621 0.23881881 8.566073 10.347367 1.4109721 -1.9072908 4.742579 -7.2863083 1.5699775 -4.3490887 2.2466283 10.255469 -2.385729 -4.887614 -3.8943343 3.4408455 -1.4205544 -2.2681956 4.7198515 6.386177 -3.005381 5.5663204 1.4133598 1.4224578 6.857113 0.9231266 3.1658366 -1.2394776 -1.046066 4.7905307 -5.898973 -3.4899635 9.828146 -4.103045 -2.4781299 4.505017 7.670321 2.72359 -3.4937284 -3.3080864 4.2166734 -5.3915524 -1.7016249 5.087613 -6.0187364 -4.004518 9.874455 5.922242 6.4468484 -3.3132472 -3.565453 -1.0240353 8.6817875 2.0217078 -6.5353827 2.1553519 -3.239807 12.784798 -8.332405 3.4590087 -0.8212748 -3.0814204 2.2132277 -5.1694484 5.664008 -1.3724437 1.3400133 -4.5311866 -2.2983809 -0.21405664 -9.38125 -10.1033125 -0.639805 6.6737423 4.602458 -7.69048 -7.071921 -6.003445 8.713202 -9.534266 0.7130833 2.8779387 -1.0048858 6.4301405 -5.1166058 0.18869877 -0.77545255 5.9190307 8.850473 4.444558 2.7098024 -5.2370353 -3.9304829 8.178365 -11.011163 11.596289 5.4685163 -4.737687 8.636255 6.793469 1.0843203 -8.493278 1.2936859 11.125922 1.8057591 6.4892497 6.079415 9.131062 9.331719 -5.147375 -0.6330562 -0.3404381 7.231816 1.7952093 -4.0883446 -7.4469247 5.4426527 -4.6779957 -0.6634935 -1.7380571 -3.571708 -9.969381 2.2398129 2.778408 -3.7225022 7.433539 3.140164 6.0417595 -4.4471006 -8.891843 3.3574553 -7.7133965 -5.3611455 -9.626544 -4.882083 10.256369 3.3622222 -6.8371797 -3.392114 -1.9259257 5.1429505 2.078492 1.5902877 -3.2865498 -3.8359745 1.7241313 9.629458 -2.9023638 2.2589364 0.12686372 4.277138 -8.539129 0.30846268 5.6333694 0.793627 -3.1364102 2.0288925 4.623142 4.5766497 7.111911 8.32847 5.7629933 -5.9142804 0.4541066 3.328649 8.4460535 2.225421 2.1241941 3.0280607 1.3932946 -1.8389921 6.289953 9.086195 4.8226705 5.641793 4.1723766 -1.5085179 3.3721287 5.280736 1.2814411 -0.5073867 -3.2275622 -6.4571476 3.132947 2.4290433 -0.1070362 -4.9691305 -1.0355724 0.2299604 3.3099897 -5.8235927 -4.8432283 2.45269 -3.3911846 -7.4288177 -3.119322 1.138693 -2.7561264 3.526147 1.9341856 0.28622544 3.5008814 -1.376596 1.0198652 3.4781327 5.4395304 0.4622036 -0.89977455 -8.0619545 -4.97496 -3.6651137 -6.3633785 1.4550174 -4.0346804 -2.40696 0.30763692 4.8273764 -2.0595455 -6.2484994 5.9777575 1.7287165 -3.839391 2.7840059 -1.471439 5.5188127 9.169053 -4.187822 0.37165484 1.689953 -4.36934 -1.4124452 -5.2924476 1.7615232 -6.6394053 -3.466363 2.5672185 -3.0819204 5.345271 -1.7649171 -0.56969225 -2.2801638 -1.7349579 9.555618 7.7285995 -0.69940525 -0.4204701 -1.3307681 -3.4858413 -8.620595 -13.363897 -3.6210456 -0.30486616 2.058927 3.2317657 -8.469493 -10.349127 -0.9281036 12.375575 4.3130846 3.9278703 -2.5384903 13.851866 -0.3829964 -4.6270604 -12.154614 3.6887178 -4.086263 2.664153 6.3990207	3,7,12-trioxo-5beta-cholanic acid is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.
16122585	0.8776165 2.587591 -0.50340515 -3.494592 0.54491764 -3.0251963 -1.5215076 3.6144257 -3.8001628 2.440986 3.2749658 -5.633818 0.68128765 -3.399954 -2.6622696 -1.2731712 1.1397924 3.0591311 -6.1194477 1.3900406 -5.68915 -6.2633905 -1.1821313 -8.833403 -1.3153539 4.9253516 1.736125 5.9287343 -3.8824978 -4.765889 0.15997535 -4.1191707 1.3225044 5.294819 3.9912102 4.241865 -3.2965417 7.304859 -0.9905385 5.8487263 -2.4246867 -3.3890986 0.37460244 -0.5572552 -6.431253 -0.3158422 -0.58745205 1.9246614 -1.3417293 4.662641 4.8504863 1.9389708 4.241291 4.216423 2.8097124 -2.7722337 1.452917 0.15081698 -0.45959395 -1.5812474 -0.05753063 -4.886315 2.047314 6.749028 1.2297866 1.0913998 1.5891076 1.5428214 2.7513907 -1.068533 -0.13914195 1.5071857 -5.348154 1.1517993 -0.36859873 -2.0687754 -3.3986762 4.638888 3.3485188 2.353036 -5.1562324 -4.5890627 -0.6501222 6.267853 3.458708 -2.1110387 1.7451392 1.3346822 9.851035 -4.6948133 1.519732 3.6766744 2.0534818 2.9479132 -2.3949776 2.0402074 1.2460421 -1.5976821 1.0795361 2.647563 3.0984313 0.21520232 -6.380416 -2.0805156 -1.0842602 1.2684926 -1.0567143 -1.6181214 0.12350723 9.001245 -4.785806 1.2188276 -6.0433216 0.24986207 2.7972596 -1.8072546 0.16708548 3.0053768 3.8133473 6.4427853 5.764075 0.40910685 -5.90952 -2.8785398 5.158798 -9.59019 9.085599 7.2955723 0.48742378 6.54848 8.19902 -3.1158905 -6.566518 6.410971 7.553897 -1.0280459 3.6934595 0.9560139 10.073252 2.9898343 -2.4172857 -0.9415606 -0.47865283 6.521821 6.959445 -8.289394 -3.2016656 8.094659 -4.8012104 0.4048196 1.0995982 0.636367 -6.2287087 1.1082529 -2.5220492 -0.2818787 7.456567 5.163483 9.311911 -3.3026075 -8.835071 1.1397185 -7.7005258 -4.3693385 3.9610605 -3.0088084 6.4739966 6.338833 -5.3333564 1.6717784 0.36541626 5.3537107 2.312683 0.062100276 -1.1351249 -1.3207004 7.770771 6.298488 -6.614853 -6.141844 2.0101457 0.7404265 -4.7018113 1.0105597 6.3542275 1.408814 -2.1764944 1.1483796 2.9537475 4.7901053 4.5210147 8.036498 1.0954158 -1.5466461 -2.709246 0.9014016 2.1794872 4.270432 1.9348844 0.3042053 -5.1006517 -3.2010076 3.4158747 4.637248 0.35477442 -2.2039516 1.6015685 0.24474196 -0.37035084 2.6066363 -0.7651724 -0.63563085 4.135684 -4.2637043 3.4952033 0.6973702 -4.996407 -4.6400213 2.1023226 -1.0281631 0.88633204 3.7994342 -5.296116 2.3751361 -10.812678 0.4697411 -2.0475833 0.289198 -5.5415425 3.2181473 -1.371784 0.67482 -3.0452833 -3.698898 0.78478384 1.2615921 6.023284 0.58366656 -1.9114219 -0.39735508 0.7413461 -3.311599 -0.31888026 -0.6537397 1.1099424 -0.5088954 2.6855638 -0.24834907 -3.4473164 3.5379324 6.831526 1.0286589 -1.3103088 1.5484852 -2.4345274 -0.0004981756 6.4882436 -5.4785075 -2.3144238 -4.073795 -0.52772254 -5.5063148 -2.734346 -1.9800597 0.61813986 -0.56187046 0.093529694 -2.198979 6.6382613 -1.4639893 -2.0793428 -2.6372998 1.8919709 3.4357557 2.010412 2.9182742 -3.5472355 -2.8083603 1.7389455 -2.9193249 -6.6508384 -1.0049057 -1.2985758 -0.07366377 5.478759 -0.30627847 0.47240937 -0.7119268 5.5652256 1.5643195 6.5335164 -1.7534442 6.030933 -1.0535418 1.9125004 -7.2602787 4.367263 -1.0228424 2.0732253 4.6324043	3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which a hydrogen at the 3 pro-S position is replaced by a 3-oxododecanamido group. It has a role as an epitope. It derives from a 3-oxolauric acid.
5289590	-0.5197082 4.4133615 2.1828573 -2.8643596 -2.5706139 -5.6769195 -1.5344275 0.7304663 -0.7482363 1.6299963 2.9694793 -3.9760685 -1.2525712 0.04483524 -0.70268583 0.04444556 0.11639485 -0.6659421 -6.388531 2.4698164 -3.1530945 -4.179238 -1.9951608 -3.4037316 -2.0320847 1.2569556 1.662307 2.7441046 -1.4000679 -3.3074868 0.19609 -2.8584762 -0.9049866 2.2031915 3.202577 3.6180615 -1.8071469 3.3953955 -1.6298132 2.8498082 -2.2841065 -0.69625074 -0.37694085 -1.210513 -1.8332851 1.3551865 0.03308536 2.3920896 -1.6588311 3.993555 2.9333441 0.78732204 1.1836231 1.0232823 2.1520882 0.075667605 1.3793871 1.8343104 -0.76623875 -1.5934515 -0.49144673 -3.2158322 2.4442887 3.2325387 -1.3790014 0.2928063 2.5882924 0.7289223 -0.879679 1.02746 0.7359902 3.3822846 -1.4788905 0.48066616 -1.8165382 -0.8802546 -1.9947264 1.5559229 0.08926728 1.4416671 -2.782782 -2.5449996 -0.23635198 1.4046595 1.9556664 -2.5217423 2.7458837 2.485328 4.623731 0.1027285 0.23001578 -1.7893432 -0.023335509 1.4435998 1.1693939 2.835965 0.4960164 0.81431556 -1.9298544 0.26191393 2.6369953 0.30335462 -3.2550793 -3.2402906 0.018557848 -2.0423744 -2.9876027 3.491905 0.0947852 1.4417738 -1.0270658 -2.4495041 -1.5744711 -0.8028406 2.849631 -1.6268376 -2.0994425 2.0084062 1.4364936 2.5749986 1.3066466 1.7169498 -4.2472773 -0.30508873 0.16745915 -1.7777007 3.1032887 4.7991405 -1.3525641 1.1988225 2.133239 1.8467789 -3.4219513 2.5952835 4.485626 -0.21439175 -0.30352423 0.28680718 7.151245 0.37159032 -2.6385877 -0.17651889 0.38334376 2.8819234 5.228713 -5.814809 -1.3567023 2.806491 -1.0753883 1.2489341 0.9222359 0.76285505 -4.3202243 0.6387801 1.200593 1.3908542 4.2894645 3.1491075 4.0415554 -0.9086746 -3.5593333 0.3022908 -1.1538159 -2.5990565 0.5640796 -0.46608883 5.7732663 -0.038410306 -1.7445858 2.1550617 -0.027926162 3.3575795 1.9558166 -1.5033793 -2.2555723 0.4054238 5.8688574 5.458996 -2.4942706 -4.0330863 -1.1701984 -1.2278204 -4.0875635 1.979727 1.5531536 -0.22598583 0.6515168 0.35014027 2.0745401 1.4836339 2.0200703 3.780676 0.6778245 -0.79614717 0.44645762 1.8883742 2.632281 1.3922527 -0.44599107 -0.5783045 -0.46152258 0.88547385 2.3646414 2.109116 2.4733312 -0.858619 -0.4726926 0.686357 1.4786358 1.7750363 2.6368039 -0.51288974 -0.35236788 -0.15086025 -0.0795843 1.452278 -2.4575095 0.3597348 3.5360847 -1.459998 -0.7524127 1.375977 -0.23551267 3.0756445 -4.221392 -0.33478838 -1.6122835 2.5677738 -2.3421934 2.043086 1.0058886 1.2564757 -1.6992996 0.1002548 1.5155071 -2.04315 1.3774235 -0.21106781 -3.1499774 -1.8716896 -0.2908622 -0.47314164 0.4157736 -0.6781881 4.0683637 -0.018057674 -2.236958 -0.28906497 -1.1502993 1.4937785 3.5021641 1.2898964 -0.5931734 1.7737676 0.7700031 -1.9224119 1.205463 -2.143947 -0.62800515 1.5900167 0.21193807 -3.5681744 0.5900445 -0.5627458 0.636872 0.6062603 2.127319 0.053121343 2.726914 -3.6486957 0.80102235 0.41890407 -2.3371375 -0.109536804 5.208071 4.9149017 -1.022999 -3.156949 0.17343718 0.47017604 -1.0983866 1.121135 0.09254658 0.1879536 4.385193 -1.3582332 -1.546684 0.955718 3.7458088 1.4899799 2.868871 -0.9660641 4.6675262 -3.3648179 -0.502422 -4.8299828 -1.2174622 0.21690747 3.2183096 2.3850954	D-xylulose is the D-enantiomer of xylulose. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a L-xylulose.
21863	-0.04508917 2.8523934 -0.8878893 -3.2539628 0.09463098 -4.1598926 -2.6749215 3.0931947 -2.4561002 1.9251922 2.065196 -2.3704867 0.28434038 -0.9282609 1.1400173 -3.0312295 1.9093231 -0.37131825 -5.0248713 3.03219 -2.7169445 -3.5827768 -2.0469832 -4.3203154 -0.7034214 0.13162434 1.7343717 2.6969328 -1.8545176 -4.338524 -0.91703916 -1.0401168 1.1857692 3.127358 0.7379964 3.4861677 1.310198 3.75038 0.23691155 3.1583884 -2.5411017 1.7081358 0.76089716 -0.9120592 -2.1386955 -1.1701022 2.3570006 -1.4298285 -1.4765929 2.7050846 4.200202 1.2171896 2.2162967 2.7777576 0.9289396 -0.42456543 -0.014952291 -1.7791358 -1.7373793 -0.51600516 0.9051262 -1.9209163 1.4880478 1.9755056 -1.6491205 2.0949454 1.632463 0.43803638 0.72716063 1.3961781 0.8207233 1.7550857 -2.2715364 1.3075899 -2.0676558 -1.1645858 -2.6404433 1.5977685 1.2350117 3.1053796 -1.5807549 -3.4639423 -0.08292808 1.5864755 1.180798 -2.0063667 -0.74815655 0.90920866 2.9548833 -0.32857007 -1.282526 -1.1947302 -0.021771282 2.5897145 0.19815724 -0.2569092 0.45209897 -1.2957749 -1.7769997 -0.4074977 -0.50319546 -1.4065294 -3.008705 -2.6049771 1.1718379 0.0960295 -0.96597564 -2.364929 0.56955326 0.4409693 -1.5569733 -1.2813177 -3.056884 -0.34817725 2.1148376 -2.3905106 0.8911169 1.5281653 -0.2643 3.3911326 1.3438793 -1.022524 -1.618805 -1.2024535 2.5567205 -3.6681085 3.220576 3.038302 -0.5211887 1.6178066 3.3571587 0.8764528 -2.7669168 3.4706464 3.5256925 0.46756852 -1.1237996 -2.0513666 3.8612862 2.350243 -0.52413756 -1.6267936 -0.016204795 3.334061 4.9892507 -4.8361897 -0.46073407 2.2050612 -3.5626125 -0.08157029 3.6398194 -1.7566077 -3.6236126 0.9664624 -0.124727055 -0.3959549 3.4172425 1.1622348 2.1426182 -3.1305518 -4.322576 -0.34250504 -1.3600093 -2.2329426 2.4690337 -2.6646066 6.2505956 2.6593409 -3.6070743 -1.2939926 -0.89758724 -0.30469763 3.6147182 0.5516974 0.66731393 -1.4319533 4.006096 3.0692475 -3.5031922 -1.8445708 3.90483 -1.2206825 -3.750037 1.1472436 1.5692422 1.7544996 -2.67615 0.91688323 -0.001044929 1.3837688 3.7011216 -0.50796896 0.5861606 -0.4126382 -2.576701 -0.761723 3.817073 1.3709177 0.23351574 -0.9620686 -3.1479115 -3.1987557 0.30192426 4.1340303 -1.4958768 -0.81650954 1.9139175 1.2156365 2.726898 2.7269506 0.1439805 1.9686449 0.5774172 -1.7224686 3.3764052 0.45682326 -3.369366 -0.38806337 0.5960432 -0.6897013 0.31697434 -0.2749914 -3.598185 0.33109275 -3.3083587 0.8550695 2.673806 1.3088334 -1.6850823 -0.3801922 0.124630824 2.4591284 -1.3151876 -1.1164517 -0.6883697 0.69750357 -0.4153576 0.5975351 -0.18107049 -0.75376695 1.7548528 -0.8737944 -2.8447795 0.69761 0.34547985 -2.7681026 1.2204341 0.20015125 -3.2659159 0.9599912 4.029862 1.9953616 0.46375498 -0.41829312 -2.601689 0.19506812 3.1664362 -2.1634583 0.1353541 -2.9639044 0.26552057 -3.3333263 -0.9017287 1.2849494 -2.4966764 -0.18322572 -1.0308336 1.0721004 1.1609069 0.84253174 -0.48651537 -0.03335201 2.9024575 3.540849 4.6328697 -1.968798 -0.4019834 1.1508114 -1.2681711 0.5588559 -4.627516 -0.9877878 -0.12085439 2.2648664 2.504676 -1.5997983 1.5196809 -0.2427619 3.3333333 -1.0789866 3.934055 -0.6569234 3.9627836 -0.82601047 0.20578958 -4.31968 1.130922 -0.013184704 1.7834432 3.5468004	N-(2-furoyl)glycine is a glycine derivative that is the carboxamide obtained by the formal condensation of the amino group of glycine with 2-furoic acid. It has a role as a human metabolite. It is a N-acylglycine and a member of furans. It derives from a 2-furoic acid. It is a conjugate acid of a N-(2-furoyl)glycinate.
42647297	-0.8894173 7.7528977 -6.3019605 -5.57349 3.2665434 -8.057667 -12.143618 6.8418093 -2.8601265 2.7369092 9.079767 -10.711944 -1.0220919 14.022949 2.6422396 -3.2064834 8.6256695 -0.17836206 -13.149168 8.843655 -10.1240635 -4.1712947 -2.7014406 -7.9320307 -0.989908 -1.2888389 2.50513 9.898824 -1.7897841 -6.8200297 0.7654283 -0.34933513 5.3551116 8.731295 -0.03702292 6.2371173 8.045446 3.9359784 -0.76851964 -1.8848338 -4.3423963 4.9536963 3.892075 -5.7849236 -3.2485585 -2.6074712 11.278947 -6.797646 1.185917 3.6075737 8.49406 0.45505506 5.510666 4.445718 -3.914458 -0.83395576 -2.0480776 -6.196413 -7.61671 -3.21669 3.3006096 0.7553387 0.3681031 1.1862669 -3.889051 2.8277485 0.85546964 2.2650669 -0.75718045 3.9329574 0.14177889 1.1613837 -2.7911568 -0.548125 -4.966399 -2.083415 -4.1383605 8.121707 14.271459 10.304275 2.9315374 -6.2019773 0.34214807 3.6063893 0.121205956 -4.46332 2.146263 -1.2050245 13.7611475 -5.6990514 -6.8778043 -8.98254 -0.5574751 1.2640475 -0.21035144 4.3919735 2.1637118 -1.5286825 -9.327392 3.4551861 -2.150066 -7.2594013 -9.0538845 -1.0794265 4.51319 2.0467246 0.7805383 -5.2797008 -2.2043147 7.3159184 -6.374695 -2.5190418 -2.0647874 -4.089589 9.219047 -9.146285 3.7549398 5.552534 3.0330193 9.641926 5.189452 -5.9438143 -7.6051893 -1.3948364 10.696126 -7.827414 13.287601 8.277126 -1.0609559 5.985749 9.259956 1.7697918 -15.460106 6.1295204 13.828635 4.7874837 -0.59523475 -6.4235797 4.665082 11.099652 -2.077435 -1.863399 0.5798763 5.353866 11.337772 -10.991733 -5.7550573 7.3181605 -10.600521 1.4887435 10.569205 -6.0086985 -14.308638 2.981349 -2.3393574 -4.1704535 7.950833 2.8986018 1.6608686 -10.224139 -3.4221728 -3.5218315 -11.37652 -3.657086 4.7993793 -9.939408 15.08535 3.7157207 -6.1182466 -5.5351453 -2.7670639 -4.6556234 15.329438 -1.9699241 6.303242 -6.2310696 4.8524237 2.3217547 -5.01274 3.771353 11.85857 1.0426708 -3.861661 -2.4854321 8.40097 -1.139831 -8.877262 5.052239 -1.0663476 2.6922014 15.516783 -3.9328873 -0.8669453 -4.2261057 -5.2704625 -3.9310603 1.2561038 -3.4409375 -1.3066552 1.238774 5.911333 -10.1766205 0.8353538 2.709695 -1.6093898 7.3915787 0.7164992 -3.7362714 10.469543 5.843468 -2.1814625 11.135348 3.9852948 7.584376 8.322091 4.301065 -3.3505476 3.7323575 -8.079869 -2.7870257 6.4707117 -13.348281 -13.563085 -6.384535 -7.979525 -0.019572511 8.806605 -6.1965036 2.6984758 -4.8221164 0.62239003 13.70803 3.1441197 -5.4448814 -2.5974395 3.5571573 -2.6781209 4.160912 3.7844355 -0.13406092 2.451733 -9.76124 -8.59592 3.5451217 -1.4656422 -2.9063141 8.924819 4.6019535 -9.366143 1.4614235 6.1111455 10.360741 11.691482 -0.64892536 -11.56414 1.8066629 6.808544 -5.9567537 3.1545208 -10.863485 -1.5999943 -3.3122025 -7.7739725 6.7382345 -12.293514 -1.2913387 -2.7881076 1.9755682 1.8851575 5.4491286 5.703695 -3.1221652 2.874772 11.040013 17.29884 -9.936887 2.668668 5.4553304 -1.1849594 -1.094956 -12.216062 -6.9643617 -6.070777 10.343746 5.2691236 -4.9937496 1.9440914 -2.8983264 4.0434732 -2.1427183 3.7398298 -0.34112754 13.206029 -7.0638766 2.7123346 -11.754296 1.3260453 4.870348 0.7452878 6.5218906	N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydropyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydropyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzoic acid with the amino group of cyclopropylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an organofluorine compound, a pyrazolopyridine, an aromatic amine, a secondary amino compound and a member of cyclopropanes.
72193820	9.903313 27.921736 6.0932484 -14.563255 7.8835583 -30.536505 -8.279144 19.41224 -5.6545777 20.452143 26.876095 -23.93512 2.7006633 7.594968 6.166036 -12.007627 9.416378 8.322351 -46.247265 15.079546 -22.753092 -20.038977 -17.101915 -31.494823 -21.3559 16.214039 5.979108 31.326601 -14.318409 -20.10805 1.4678693 -6.939105 -0.6899271 21.611189 33.528587 17.209806 -0.039931223 34.77845 -2.4317713 11.436287 -11.602137 -13.257138 -7.6922903 -9.489248 -31.489716 2.0510802 4.871121 3.9551594 -4.6823773 17.84257 30.181046 7.4098063 21.352566 18.230968 22.652758 -15.4482 2.637827 0.04509157 -6.469226 -18.721878 3.6590207 -27.221004 11.557188 34.21409 2.6134267 0.08014807 6.106277 0.2393747 10.324969 -5.644942 3.5410442 3.5076225 -25.865833 15.595076 -2.6631684 7.286744 -19.257633 20.106857 10.164442 8.9847555 -16.698608 -8.84609 2.7803524 22.182543 5.067114 -4.3541665 14.177552 7.596411 32.403 -20.759132 -0.83712345 4.8601217 17.903042 -0.47877613 -7.012973 -2.562068 13.3117075 -2.239681 11.089362 12.2040415 17.152092 13.927334 -19.146181 -3.5220792 -12.290323 6.070282 1.8387545 3.735999 13.824867 33.164223 -24.459671 1.445825 -25.71142 -7.4312806 13.651039 -2.2428055 -10.736166 11.085798 22.469055 26.725586 35.531105 2.6395507 -26.592716 0.14802714 20.520206 -44.77808 38.912155 32.391205 -8.472773 32.231194 28.42621 -10.568475 -22.834564 23.317968 36.780655 -6.6804576 13.4018755 2.316212 43.01847 17.840195 -9.140369 -4.672986 7.6741986 22.718422 40.48477 -43.400486 -12.978244 40.34433 -35.151207 3.8710341 17.552523 -1.9268657 -34.840687 8.324369 -13.788876 10.280486 22.99818 33.87773 43.501205 -14.151325 -27.227802 7.185225 -26.508394 -18.17964 21.24312 -7.9651704 34.599438 25.393238 -19.71419 7.1581945 8.874478 22.713139 10.794779 -3.4405398 -0.27804315 -4.3061414 41.6244 13.7205715 -16.758318 -17.053188 2.074498 0.6194532 -12.602496 -1.5157717 26.08147 7.069471 -6.0505285 -5.8184676 11.1327715 10.161034 17.73602 28.071547 1.0832236 -6.5199566 -2.6706853 14.0366745 7.447319 4.2699122 5.970006 1.5066309 -12.100856 -9.359198 16.234222 16.399849 8.187484 -7.126643 3.14159 -8.145674 14.138455 10.734676 -1.1302919 6.4604945 10.119508 -10.263134 3.3225737 7.670729 -9.104074 1.9125068 22.74853 -8.813539 -9.5271225 3.3392465 -14.917313 13.632442 -41.587875 -4.2416573 -16.46004 0.07088005 -6.428083 8.49078 3.6469872 15.013135 -11.043541 -12.062461 2.1777978 1.7832583 32.98542 -5.538344 -12.890393 -9.276368 2.7404842 -3.6516297 2.8094127 -8.945994 14.720051 5.663045 0.46861795 -10.929396 -10.007989 14.533109 24.923317 8.498843 3.6644526 4.777255 1.3206375 1.420834 16.074097 -28.061747 -17.54242 -9.141105 1.1473076 -16.541607 -7.576942 -8.841292 12.270057 -2.264411 14.788325 -5.961689 20.822557 -10.247216 -7.7611265 1.115028 11.264401 0.40253124 20.136793 24.011375 -7.457071 -14.972193 12.055098 -5.4178557 -7.7410455 -2.1353135 -13.113475 0.8160045 23.678074 -0.23747185 2.1581206 -10.511794 18.1199 4.486839 21.375961 -1.4026563 22.140722 -6.765758 8.262899 -23.243418 4.2487993 8.825731 9.371046 11.8518095	(3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-).
14396856	5.3065147 4.684859 -1.3350617 -3.329793 -6.032399 -5.5318365 -5.856985 -2.4838393 4.906576 10.327484 9.077036 -8.431776 -4.1776977 16.444836 4.199401 0.99482286 16.899216 -3.7008538 -12.105685 7.134393 -5.711178 -16.706053 -11.958391 1.2744526 -9.578545 3.9306726 -1.6410433 17.277906 -1.4115641 -9.5174055 2.6233573 1.2450325 -2.074164 7.3600187 14.431183 -0.63364685 -2.4570673 8.181734 -7.8030143 0.816836 -8.547864 6.3550377 19.021751 -5.198934 -3.4784033 -4.324632 1.0738683 -0.38063484 -4.1963778 6.469454 8.048936 -8.295261 5.6280975 0.3045956 2.687404 12.379428 -1.661781 11.6966505 -1.4219147 -0.21035786 9.955864 -8.199865 -4.3996625 16.862637 -6.0617313 -4.1595955 3.2079194 5.9884553 3.2765882 -5.092301 -7.177171 1.7378763 -10.561682 -3.3143823 6.726168 -6.578668 0.0043819547 14.396095 4.586346 7.5487237 -5.5693502 -3.1777937 -0.55056083 10.040235 4.5491495 -6.6839337 4.107891 -6.3787975 14.872462 -4.6815486 3.9977086 -1.2040645 -5.498377 4.0004473 -2.3048902 7.8290777 -1.3603739 5.266548 -8.062874 -3.371795 2.2414641 -13.678578 -8.154646 2.0639386 6.9999375 7.7250824 -7.865379 -13.246744 -5.019711 11.850475 -10.426658 6.624448 2.9049 -2.169346 11.6718 -7.801847 1.449142 -2.740573 7.291515 10.935261 3.6068625 5.8925924 -6.2391057 -3.2681139 13.130344 -15.426597 13.047964 3.579877 -4.582935 11.307768 1.7341232 2.2338355 -14.177905 3.9813414 14.705758 6.7049565 4.8566494 4.1825676 15.591334 11.181667 -8.489953 0.6429622 1.9603729 6.378458 2.1229625 -9.587576 -10.213631 7.2367797 -6.160935 -0.08625065 -6.9054503 -2.2882924 -10.2156515 4.2598996 6.1218467 -1.9264028 8.27265 6.6469955 11.093554 -6.381482 -6.004719 3.175293 -8.280542 -4.2383504 -13.682698 0.29245242 12.449845 3.2554464 -8.164902 -4.3834724 3.7090693 8.3712015 0.7370376 1.3828187 -4.66827 -4.7725673 -0.58930457 9.258429 -3.7689369 2.8232296 -6.5337296 5.0080547 -10.645117 -0.67786616 8.037858 -1.5837734 -7.972735 3.702831 2.078178 1.2993076 12.34622 6.661798 6.6037602 -7.5489187 5.4483476 1.1123841 10.749212 -1.7867107 2.6519465 3.3386986 2.7938955 2.1594245 7.5682034 13.283556 4.473576 5.537589 7.742531 -1.8224196 3.8173387 7.345916 1.6102647 -1.3186796 -7.778445 -9.21736 4.9505067 2.1025064 0.3594767 -3.8328385 1.13399 3.7633924 6.6636014 -6.5274105 -6.966471 -0.098558374 -1.1716962 -12.904928 -4.2486 4.157923 2.096022 7.272492 -1.860713 0.6478026 5.507938 -6.396185 1.7101822 3.8604603 5.194896 -0.1975097 -4.572237 -13.733851 -6.252522 0.00605202 -8.208874 2.9600902 -7.376515 -3.8641613 -0.049410746 7.894451 -3.965979 -8.831895 3.9977245 2.6780639 -4.458281 2.3968885 0.877576 11.02477 7.548462 -6.3540897 3.2766101 -0.32771397 -12.665579 1.33388 -9.109246 0.28278604 -6.5720162 -6.5992384 3.9157104 -1.7460558 6.514863 -4.5979967 0.5996251 -1.251403 -4.300228 14.033727 7.9581647 -0.78098935 -3.6250844 2.552758 -4.380377 -7.282197 -15.14409 -4.2447596 -0.53030473 1.5491254 -0.27017754 -9.040868 -14.507598 0.92039764 13.307962 5.475408 5.9517775 -4.073751 18.00796 5.181475 -6.799848 -17.432892 1.3520043 -5.84818 2.8412127 9.820728	3-oxo-23-hydroxyurs-12-en-28-oic acid is a pentacyclic triterpenoid that is urs-12-ene substituted by an oxo group at position 3, a carboxy group at position 28 and a hydroxy group at position 23. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a monocarboxylic acid. It derives from a hydride of an ursane.
439972	-0.0594375 7.4556985 -2.7460904 -0.4058415 -2.273402 -7.2492 -7.794027 -1.18514 -1.3102539 3.3517857 2.1473007 -4.1389017 0.25154048 10.507529 2.8928301 0.5216629 8.822011 0.48796883 -9.410253 8.220159 -5.037123 -3.8065307 -3.8831282 -7.189965 -4.9302635 0.02488412 -0.09060109 9.056055 -1.3094039 -1.9394298 -0.56911075 -1.6166601 2.7856245 6.1739926 6.627854 2.0618224 -0.8810643 5.319788 -0.9320058 -0.009154012 -2.0310004 2.0555766 2.1053293 -2.1884117 1.0016315 -5.9894447 2.4723792 -1.8047212 0.68227434 6.3060856 6.148801 -3.4074779 4.8005886 3.600134 1.4381908 0.38184062 -2.7539496 -1.3493688 -4.620847 -0.0836606 -1.3795457 -1.707472 -3.720185 8.048079 -0.6359002 -0.52692854 -0.8834017 4.1727934 1.7354736 -2.812213 0.4588773 5.3365955 -4.0977845 -1.5890676 1.574658 -4.0121856 -9.489614 11.787391 6.879252 8.634651 -1.495184 -5.227041 1.4762852 5.19177 1.0495738 -3.405653 1.0079875 -2.8676372 10.137228 -5.1276636 -1.0695113 -0.11601159 0.6157957 2.9910607 -2.0118334 2.5100503 -2.0682104 -1.4454172 -3.2546246 -2.4323695 1.1390624 -7.2359705 -9.220349 -3.606759 8.037546 2.1596076 1.3799582 -6.8144374 -0.64220345 4.991031 -2.089803 -3.1472557 -4.8802314 -0.4597473 9.374672 -7.331482 1.0842177 1.0078282 5.5201883 6.0822973 3.8245702 0.95651114 -8.126064 -3.9446373 10.738439 -12.117481 10.11214 2.8872316 -2.2229977 5.2412467 5.901129 -1.4726293 -10.764867 6.7364154 12.187092 4.260262 0.87731916 -2.7014062 6.195069 10.203866 -4.074424 -2.852836 0.52900016 6.5242853 9.619433 -4.0586653 -2.4950132 5.793814 -7.5401425 2.8357933 3.8507946 0.48548645 -14.04693 2.0769625 -0.4111514 -1.255804 7.4486604 3.0464249 6.976377 -9.074565 -7.3958855 2.403657 -4.912919 -4.833397 2.6036217 -3.7433765 11.641179 5.9563565 -5.607614 -1.1545651 -2.500077 2.3726919 5.121171 -2.2295363 2.4451168 -1.9111605 3.3290226 5.108263 -1.8270497 2.6697931 3.7310915 -0.076530226 -6.295414 -1.9043773 7.0910616 -5.861263 -7.881622 1.2365209 2.0622041 0.97093457 8.94611 1.226863 1.5317292 -2.0140703 -4.762378 1.9750133 7.4817967 -1.4934369 1.2497784 0.3756734 1.7614365 -6.4927254 4.3034096 5.3461957 1.5897485 1.5867838 1.9361212 -1.6167295 2.9799755 4.525532 0.435575 5.2685666 1.2811005 -3.468085 6.124429 2.353494 -0.9248512 -1.8604629 -1.3994402 -2.5895424 4.254569 -6.110153 -3.6750245 0.59928375 -9.443808 -3.0162086 2.020682 -2.571711 0.44892508 -2.5925627 2.49169 3.5043697 4.4143443 -2.7248065 -0.70511377 0.44547775 3.0625086 1.4500731 -2.6779969 -2.2531145 1.6792884 -6.525161 -4.4657793 -0.5607182 -0.8957695 -3.7885869 3.06811 0.016024664 -2.8627374 1.3612409 5.261254 4.314199 0.03129649 0.17436317 -0.08143502 3.042055 5.746286 -10.36165 -0.37183452 -3.4367752 -4.745319 -3.1839745 -6.758298 -0.20240036 -9.645969 -1.234893 -0.42648977 0.42671052 4.3854823 3.088138 -0.65455973 -2.1545157 0.6069241 8.467025 8.4774475 -2.8816895 2.7207875 2.04218 -0.45452166 -4.261422 -12.474998 -5.6112466 -6.402975 5.1500926 3.9591978 -6.769234 -0.9392687 -2.522527 8.117583 -1.2793069 1.2013979 -1.2218312 13.08953 -0.9796877 1.9902357 -6.6198616 3.757919 -3.6615925 1.0921693 6.7588463	Strictosidine aglycone is an indole alkaloid, an alkaloid ester and a methyl ester. It is a conjugate base of a strictosidine aglycone(1+).
545567	7.0536385 10.565801 5.310727 -18.26283 5.154055 -11.690569 -7.8214183 15.39711 -13.338317 7.665045 13.963936 -19.828482 3.9942122 -11.163124 -6.21964 -10.838872 -3.8283455 15.914019 -21.568993 -3.7403374 -13.03816 -6.837451 3.0267637 -32.496853 -5.2365084 18.51824 0.32654932 20.239386 -15.862072 -13.299451 3.1059225 -13.2837925 -3.376465 13.7846 15.49579 13.371022 -13.944005 36.11981 -4.624425 19.200167 -7.3322263 -22.043873 -1.7509409 -7.7498465 -25.497211 -2.2450724 -7.8529167 9.888192 -1.9751774 16.943762 18.66438 10.100212 13.811907 14.332593 12.477232 -18.867554 4.963064 -5.1502624 0.8822549 -6.366716 -6.242948 -27.74196 1.8266002 31.88281 16.082603 2.069626 -2.1036336 -4.0506744 11.052914 -3.344938 -1.9003316 -5.1754255 -12.13577 16.64074 -6.032085 0.36868298 -3.2466033 15.175257 3.0966125 4.3920918 -17.624151 -4.8295503 0.4670635 17.515009 6.3745956 -0.016232546 9.545035 9.989707 30.971684 -16.445105 7.82619 17.58499 14.281865 -2.2603493 2.1972637 -3.589919 6.400927 -2.0185082 15.996569 19.462221 13.94286 11.751741 -11.996711 -1.3123256 -25.397596 13.344006 6.031337 1.8009548 7.9488544 24.326077 -10.11492 15.064113 -20.481596 -3.4656782 2.6958442 -0.33036584 -3.7622714 9.55009 15.629017 22.410357 29.143934 9.019708 -17.839933 -3.165637 9.919255 -37.36365 18.091581 26.920834 6.8393664 16.612755 29.644865 -18.399826 -9.686608 12.16797 18.045797 -5.1145554 11.668238 9.6677475 33.20547 -0.8344251 -18.347532 2.9463751 -0.89683473 11.285288 28.30332 -38.841625 -12.955667 27.669325 -20.341482 4.4995985 9.156982 1.0327119 -15.820049 6.742911 -14.858905 10.256219 16.373299 27.632118 38.693516 -2.0046754 -26.9031 4.970414 -15.589599 -19.699419 19.232746 3.0411737 16.093752 24.95737 -13.50079 19.897799 12.723575 22.448196 -5.357325 3.5528 -6.8640366 -2.342016 35.122787 13.115707 -33.183502 -34.00998 4.292892 3.526059 -12.307738 4.4540796 18.208067 12.227975 -5.6704497 3.377273 13.471933 23.402727 5.2880034 33.460896 -7.0178657 -0.7913469 -1.9538085 1.1198558 3.0585501 19.630606 13.23007 4.949694 -20.162685 -3.191508 8.520636 10.21698 4.2273774 -20.075317 3.0863733 2.346155 -0.7536092 3.5984163 -12.9103565 -3.4253395 15.03194 -24.32767 0.5310166 -1.8516545 -19.076818 -5.6561766 24.31352 -8.030207 -8.978439 16.01166 -15.41552 12.883796 -47.724224 6.8725214 -12.541146 1.7237087 -18.1477 18.705053 1.5744202 5.8428802 -15.6333275 -14.645606 2.4424622 3.8008873 31.554953 1.2529445 -11.4487095 3.7517962 -2.08034 -7.59031 9.466244 -6.4767895 7.7127824 7.961876 8.3710375 -6.237962 -9.871022 19.246912 15.0750475 -3.7686734 -4.5610824 2.4154353 4.027759 -7.378303 15.141436 -19.949049 -17.1237 -11.177219 4.9719634 -15.297359 -0.29936907 -12.629216 16.171991 -1.4359578 -1.0508887 -17.742546 19.163166 -8.661839 -14.275716 -10.72936 5.576865 7.6685057 2.0471122 29.442234 -12.321214 -13.2282715 19.530777 -10.561449 -13.557937 -3.8008888 -8.5320425 -6.9181395 22.05479 12.093998 5.8899426 -4.8392735 15.850639 13.880929 23.014933 7.4230647 16.575241 0.16572821 10.9563265 -19.58803 15.60955 -2.6013145 11.023032 14.64398	1,3-distearoyl-2-palmitoylglycerol is a triglyceride having stearoyl (octadecanoyl) groups at positions 1 and 3 and a palmitoyl (hexadecanoyl) group at position 2. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite.
10621	-3.1723533 10.491514 0.7787566 -1.6421213 0.8283787 -23.39757 -3.6277995 -0.56389064 9.261054 3.603102 6.001319 -10.712543 -7.2726145 18.632479 9.960974 -0.25126043 9.812588 -5.218938 -30.25097 14.260882 -6.9822783 -17.65841 -7.700959 -8.7515335 -8.085768 3.0637257 0.4701175 13.611332 0.19590852 -6.1114225 2.7570896 -1.4148916 7.2200212 11.646477 15.012298 2.5359783 -2.3655193 9.538044 0.5391317 -3.966924 -10.917987 6.0181403 -1.3793538 -5.7666736 1.0357548 -6.0234246 6.9695716 -1.5288374 2.1941724 21.305738 10.956524 -3.293757 10.851447 2.3150458 11.105135 4.321032 -9.351648 3.7723703 -5.686935 -1.6578683 0.31410992 -6.870661 -4.4636683 7.258683 -4.416688 -3.5177796 4.3433747 6.296927 -1.8535721 -3.2438207 3.3821275 3.1956797 -7.112724 5.326666 0.36776328 -8.677455 -20.238493 19.476343 6.5252767 8.868767 -5.822465 -10.055547 -3.0506027 1.5547912 4.591208 -3.7562957 4.5174503 -3.918449 15.018038 -7.7413807 -3.0752404 -6.5255117 -0.97051734 2.165037 0.82176393 -0.976712 8.447709 3.5196705 -2.472074 -3.4317784 7.202925 -10.216203 -17.34042 -1.919541 13.616206 6.905949 -1.3520954 -5.24627 3.025834 3.1069717 -9.305861 2.0650136 0.7446951 -3.007346 19.254837 -11.530756 -1.7822838 1.5458648 10.801033 10.575405 11.938991 2.3323712 -13.079581 -4.9635706 12.478414 -23.863203 18.19927 9.97207 -15.498766 9.072165 1.245965 3.5124369 -16.722734 10.996613 27.747643 10.2125025 3.9442635 -4.7069545 12.648055 18.892298 -9.275919 -1.2765099 0.8574413 6.412624 24.574125 -10.494841 -8.723212 11.678055 -15.686735 3.9887617 15.386252 -0.28334215 -20.714535 5.727099 -3.8923185 7.017626 19.48786 6.3703675 12.97525 -12.514703 -16.789404 2.913587 -7.0857463 -3.4389503 11.290593 -4.350245 31.445803 10.938708 -10.111758 -6.0069976 5.578614 10.510147 11.213541 -4.214152 -0.4046653 -0.60204506 10.925196 9.999844 -5.317802 4.6079664 -5.369321 0.35332382 -17.273539 -4.3516326 4.490785 -5.950819 -2.622207 -4.009065 1.4456663 -0.0753424 7.5549116 2.413001 3.9651773 5.3838863 -5.1022363 4.4914303 5.675268 -2.2554493 0.68706155 0.6035346 3.6818933 -8.647935 7.2222238 13.729381 4.6027956 -0.029911645 -5.7249975 -1.5559947 3.8209138 7.616511 0.6340601 3.0761173 -6.2558594 -5.7938027 -0.44923317 7.78768 -0.97642225 4.3007016 2.3795545 -8.164283 2.8840036 -10.698169 -4.9071016 5.627653 -7.8050246 -10.756946 -1.9323497 -1.3335803 5.7309346 -1.8523779 5.3550534 9.6381235 6.470112 -1.0002946 -6.3753905 0.0055574905 6.179863 0.6642544 -10.00188 -8.736084 -3.4786944 -8.973753 -7.5511074 -0.9683689 8.230404 0.039186306 3.7712455 -6.0456467 -2.9210496 -2.683088 3.946352 10.038346 -1.4925904 6.383829 1.8283613 7.622207 3.0024254 -17.200148 -4.7496934 -0.94275874 -8.602382 -8.291956 -3.5058591 2.912037 -6.535794 -2.4503465 4.9535294 3.1072457 6.7501035 3.9949677 3.7175457 -3.562467 1.0810494 9.683871 19.727995 8.307219 3.701439 -0.22470793 7.380971 3.8570292 -10.525296 -10.230897 -5.063664 7.325593 12.87955 -12.080027 -2.6921847 -5.3687234 17.907345 4.106904 1.2238493 -3.8617237 21.848991 -2.7242513 5.127464 -15.484844 1.2029133 -7.030328 7.1798825 8.966292	Hesperidin is a disaccharide derivative that consists of hesperetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a mutagen. It is a disaccharide derivative, a member of 3'-hydroxyflavanones, a dihydroxyflavanone, a monomethoxyflavanone, a flavanone glycoside, a member of 4'-methoxyflavanones and a rutinoside. It derives from a hesperetin.
30479	0.44194084 0.99032736 -2.2814682 -1.0075802 -1.9643444 0.77828246 -3.1310012 1.7675471 0.09720254 2.7690783 3.9011614 -3.4637394 1.593912 8.05697 1.5846276 -2.3699186 5.4565306 -0.08135098 -7.29713 2.2050548 -2.5919938 -0.89604044 -1.4512339 -3.953374 -3.7965553 -1.5740076 0.18594638 5.454871 -3.0994174 -3.2216287 0.18120158 1.9168872 2.271413 7.6286135 3.2519872 3.0168047 1.1823943 0.1797503 0.7445891 -0.3378168 1.2321843 0.9327965 0.4062586 -0.37498152 -2.5497594 0.15548933 6.0785847 -2.941678 0.41226882 0.7953188 3.1569495 -1.0965085 2.739465 2.4617026 0.7697723 2.7839956 0.6673386 -2.6433225 -1.8975146 -2.4710224 0.6209989 -3.2814062 1.4835064 5.252142 -2.5666895 -2.1195126 0.46180165 2.2065642 -2.2292004 3.0446475 -0.3157632 0.8932602 -4.542735 0.43384406 -0.69750005 0.85940176 -3.6388903 0.97336274 4.770411 2.4015694 -1.4335796 0.5777224 2.203794 4.3245087 -0.5611632 0.035637274 1.1642941 0.5756047 3.9680576 -3.7827518 -3.9601238 -1.6143785 1.9286125 1.3507121 -0.48635545 2.2875092 1.892652 0.9942287 1.482631 2.271535 -0.08579531 -0.63322914 0.44614047 1.1840652 0.66316575 -0.18484959 -0.16454045 2.0575516 -0.392124 4.9881153 -2.9988017 -2.1669216 -4.926432 -4.532512 -0.22750127 -1.3423362 0.51955056 1.0810045 2.890628 4.002448 0.31169847 -0.8843719 -1.8836552 -1.0763828 1.383482 -2.7187011 6.5948606 1.7699358 -0.33517033 4.402365 2.906757 -1.4346155 -5.198092 2.0596786 4.0500193 0.05115781 0.15224184 1.8678248 3.6056156 4.776971 -2.9519598 -1.8292521 0.025683343 3.4177985 5.056778 -3.3555512 -4.0463433 4.5720377 -5.0197434 0.76852286 2.2244499 -1.9247005 -6.502931 2.7346072 -2.3107271 -1.9509032 -1.1836827 2.1526115 1.895557 -4.3062696 -0.71824574 0.8631985 -5.8818974 -1.3241547 -0.33870095 -2.9420602 5.8108573 5.2889295 -0.8463446 -1.4252443 1.2168341 -0.049826678 3.0901456 -0.19533119 2.1215115 -1.8900715 4.0057354 2.7443073 -0.88425744 2.5671444 3.458535 -2.8361766 0.3723706 -0.668839 2.1173232 -1.2154851 -2.691583 2.2942524 -0.022436738 -0.23133293 4.639354 -0.13100699 0.2499763 -3.3621607 1.7623786 1.6578947 -3.3086634 -3.7978613 2.2572227 -0.23608062 1.8300776 -3.4578059 0.3460978 0.37516215 -3.4486597 2.9395227 -0.2996241 -2.8486161 4.1667624 -0.1275529 1.6530209 4.833687 2.4683855 5.978074 2.9520962 4.6000733 0.03483802 4.5885 -1.3563918 1.7421547 1.2592119 -6.987164 -2.0356634 -0.43173438 -6.3139486 -1.6329092 3.610653 -4.8086104 1.848902 -2.4075704 0.9027713 4.641991 0.49521983 -1.7874507 0.16028577 2.2639658 0.2551335 0.7368561 3.396087 -0.8767582 1.183949 -2.3732393 -0.5193325 -1.8602207 -0.5918769 0.9310378 5.098763 0.24595796 -1.867081 -0.23810875 1.8716494 3.6005387 4.594232 0.12458312 -3.3459263 -0.03679418 2.058791 -3.9258714 0.5477215 -2.2944913 0.5042013 0.27326468 -6.247117 0.28939265 -2.1739414 0.2975027 1.7610605 1.5431201 3.1933527 3.0512433 1.5545911 -1.3422303 2.8262842 5.186248 5.490129 -4.89562 1.0239979 1.4811952 -0.9102321 -2.8044057 -4.2407923 -2.4666135 -4.1341424 2.9629564 2.622075 -0.9641316 -0.4110203 -0.38621905 2.6520278 0.88866264 4.688279 1.0260727 4.9995675 -3.044813 0.5337535 -4.101299 0.90783507 5.8670645 -0.28572017 -0.99836636	Metribuzin is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, tert-butyl group at position 6 and a methylsulfanyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a member of 1,2,4-triazines, an organic sulfide and a cyclic ketone.
86289571	3.4846833 8.366156 2.0151198 -6.7372913 4.4811325 -7.858619 -3.2168179 6.773051 -2.988176 3.9434807 7.8757296 -8.211641 0.12847227 -1.910762 -2.2297392 -3.638233 -1.0941436 5.5695624 -13.743206 1.2364057 -7.0486865 -5.293671 -2.3717835 -13.842182 -5.11897 6.45982 -1.0566344 11.598422 -6.766464 -6.6485786 1.5256407 -3.9803758 -1.9232609 7.1097217 9.718306 5.691806 -5.1641603 16.92073 -2.3789158 3.9936953 -4.039731 -6.8118753 -2.8073726 -5.935457 -12.709531 -0.6865233 -1.1166208 3.4190233 0.14725249 7.679226 9.624001 2.288843 6.0701127 5.6340938 6.960321 -9.212022 1.986653 -2.4019327 -2.3464775 -6.755555 -2.5431263 -10.776706 5.2002864 15.415831 4.477705 1.5368254 1.3687295 -3.5987883 5.7939563 0.6341611 0.043559164 1.2200761 -8.1907835 7.83147 -2.9775023 2.026055 -5.0044527 8.663562 2.3131242 3.7049186 -8.605106 -2.7023308 -0.5665586 6.530029 1.4997034 -1.24545 6.6028714 5.320886 17.121357 -6.7711987 0.45078555 5.7481527 5.6438394 -1.3435171 -2.643851 -1.1556981 5.529672 -2.8453538 8.71622 8.408905 8.859997 6.9170156 -5.9864607 -1.8285403 -9.872537 3.3761044 3.83181 -1.0843574 3.8075254 13.583657 -7.3755746 3.6304767 -10.715321 -0.66310006 5.5344357 -0.8949735 -3.0976152 2.8803945 7.0194077 9.973541 12.910234 4.183786 -12.018018 -0.5430293 4.85212 -19.08399 13.200082 13.903773 1.6995453 10.37497 13.74742 -6.9435215 -7.2322006 9.538124 11.358088 -1.6021196 5.428494 4.6178 17.985737 3.0239632 -7.467415 0.15710983 -1.1164622 5.7215734 15.260365 -18.624521 -5.4964905 17.692562 -12.438239 2.6288264 6.353203 2.6186957 -8.329859 2.6600826 -6.5551186 6.477116 9.953344 15.005599 18.335756 -2.7863925 -12.333715 0.81179696 -10.525403 -8.526717 9.185783 -1.0618894 11.207398 10.028399 -8.504307 8.324088 8.327705 11.731957 0.53327024 -0.82679075 -3.669948 -3.6345851 19.04586 7.2216763 -12.169245 -14.915228 0.37452346 1.5685327 -6.2480054 0.033572167 8.426584 6.101365 -0.2220903 0.7973034 5.954389 7.5723195 4.701552 15.824629 -1.5012283 -1.3800244 -1.3350703 1.8839576 1.5299722 6.7559433 3.1982954 1.6946787 -11.329062 -2.5207477 5.4517884 6.870985 4.1622343 -5.6898637 0.12722905 0.6847409 -0.22513628 3.8132637 -5.451665 -3.2573016 3.433288 -9.7715025 -1.9650631 2.268746 -7.2433496 0.5390541 12.133872 -1.8300612 -4.3406034 5.1711326 -6.023527 6.3022776 -20.368008 -0.27135798 -7.1267147 0.74273133 -5.853226 7.0601115 0.99402714 5.449145 -7.44674 -5.4415655 0.9693286 1.7663381 14.953024 0.17392334 -6.072962 0.65187407 1.4172524 -0.7662529 4.3481655 -3.8570352 6.4798584 1.7910055 2.7189345 -3.0875237 -2.651168 7.541616 6.1550198 -0.6510782 0.72191495 0.8329898 1.2500101 -1.6078393 4.4324484 -12.975143 -5.8702126 -3.0867515 2.3839958 -6.0434227 0.36313692 -6.005462 10.249552 -1.8462894 1.0350754 -5.290688 7.5316586 -5.222336 -5.6740055 -2.2956042 4.0628123 -0.7304896 5.99044 14.53723 -5.3238873 -10.810674 7.27288 -1.795511 -2.4501364 -4.908052 -5.8061075 -3.6898205 11.155169 0.75822115 3.3378465 -2.6794822 6.6668997 3.507492 9.430205 1.0521532 8.703122 -2.829248 6.4769135 -10.84608 1.8169264 1.0431073 4.198651 7.896119	1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion.
25058784	-6.350002 8.264371 -10.097563 2.2755404 -1.2625368 -12.232615 -8.266395 1.1642431 -1.0316014 5.876574 1.41006 -9.005215 -0.8525936 19.890705 4.4621987 -0.13788542 9.551369 4.4811573 -19.724373 8.785783 -9.965388 -11.729173 -4.9476886 -7.163748 -3.089369 1.8630025 -2.623168 15.252483 -4.7483597 -8.479176 -1.0051774 -5.7464337 5.518872 7.799714 9.125076 4.096564 0.61790967 1.1997142 -9.0776615 -0.70165366 -1.1347305 6.591435 4.1121955 -7.015294 -4.548727 -10.657211 9.42814 0.09828208 4.7380147 9.858578 8.584341 -4.046366 9.152228 2.6358862 -1.301229 -0.092096835 -6.0641055 -4.950895 -7.3364854 0.7898645 -2.1270719 1.5758427 -2.722729 7.0251513 -4.1102014 -0.96253175 2.165087 10.857505 0.5219453 -0.3164398 -1.8887784 6.5329967 -7.712737 -3.4985836 3.2875905 -8.103736 -12.669745 15.857536 12.269451 14.685577 1.422779 -4.429711 5.1524186 8.03018 -1.4795197 -2.575987 8.155699 -8.241216 16.38785 -10.435749 -3.0962796 -5.54749 -0.023826502 2.2711003 -5.6381693 8.774653 -1.2142845 4.8641148 -6.266535 -3.6884751 -3.3962317 -12.813015 -14.675288 -1.9614601 16.684515 3.0036662 1.8432992 -11.080718 -2.4244084 9.078768 -6.934159 -8.586674 -9.287848 -6.049099 17.041323 -9.84264 9.432388 0.77871567 7.579121 11.537751 3.879688 -0.80934256 -11.255071 -3.7053535 17.651741 -18.164558 18.73135 7.3078923 -2.0458863 12.551761 12.712024 -2.5525918 -16.547571 8.187555 21.108335 6.696311 3.2652633 -2.9656293 6.285624 18.008331 -4.955964 -3.9400668 -2.9060183 9.759192 17.42786 -4.5459986 -3.6789865 8.141809 -15.386037 1.4439117 10.347192 -5.4750075 -29.13289 3.936957 -3.3011503 -6.086605 15.575137 1.1687591 5.5066185 -16.669868 -6.750436 5.118219 -14.126454 -5.934367 5.7855606 -6.542778 19.422497 11.369427 -9.002941 -10.613893 -1.4458382 8.857741 10.99448 -1.7918952 0.53766805 -9.612828 3.950203 10.269526 -5.722767 4.736564 7.5766854 -0.28457254 -10.435114 -7.7088976 8.880233 -10.522879 -9.646828 9.421345 2.6193285 0.39593443 12.890807 2.9080179 2.6238513 -1.5712008 -6.5701423 1.1834922 5.556215 -1.6760448 -1.595558 2.1230366 3.614177 -18.461061 7.081689 9.73491 2.7468495 5.967745 1.4062926 -7.6783147 6.403662 4.287682 4.298174 8.555617 4.1723695 -1.7914965 6.644568 6.371212 1.0788366 2.768771 -7.633144 -7.4029703 6.189741 -18.231192 -7.3155465 -3.8535628 -15.1183605 -6.909544 3.0239837 -6.5550213 -0.051778316 -6.028948 3.7160964 9.881722 8.660311 -2.7087178 -3.813745 -2.6617348 2.1016657 0.41836497 0.09964886 -5.472627 -0.29247782 -11.536114 -9.5342455 0.7787637 -0.087714136 -6.0521097 5.231102 0.89015704 -2.9349942 -1.928712 10.718394 12.579296 -1.6374135 4.2845697 -7.443094 4.227315 11.121497 -12.63875 0.14682928 -5.8823657 -7.3463206 -4.415838 -16.914312 0.23724186 -15.970106 -1.2421483 0.3231632 0.9377674 4.9101996 8.019345 4.373918 -8.745769 -2.4887276 13.949668 12.831755 -9.702561 5.7936993 6.6846 -2.708234 -6.7903776 -20.942524 -10.06587 -9.333863 13.960436 7.990859 -12.345619 -2.3813827 0.47928593 17.115402 2.405178 -1.7350652 -4.7837543 19.271503 -5.431159 -0.8474147 -11.679268 6.206967 -4.267008 -1.730989 8.3936	Chondramide C is a chondramide formally obtained from N-[(2S,4E,6R,7R)-7-hydroxy-2,4,6-trimethyloct-4-enoyl]-L-alanyl-Nalpha-methyl-D-tryptophanyl-beta-R-beta-tyrosine by intramolecular condensation of the alcoholic hydroxy group with the carboxy group of the beta-tyrosine residue. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols.
11435803	0.9813579 1.8561232 -0.22127959 -4.4661384 -1.1729126 -4.038331 -1.6197083 2.2805338 -3.2053149 2.226066 3.8697543 -5.9141283 1.4134061 -0.18859115 -0.33646402 -1.8493873 0.26355526 1.281776 -5.69653 0.9567034 -3.1060264 -2.4076118 -0.47559395 -7.5891547 -2.5842047 2.7730527 1.4525464 7.531248 -3.4146109 -3.5891376 0.34532592 -2.4731255 -1.2560393 4.1862755 6.0040545 4.2137628 -1.7599481 5.6085315 -1.6554642 3.8300729 -0.1315844 -3.6949167 -0.91264564 -1.7502059 -5.8692346 0.26165172 -0.60619867 1.0426936 -0.3083894 3.4237185 3.891619 1.8239616 2.3551888 3.1076405 1.6703312 -3.0498917 0.358039 0.41067687 0.44403055 -2.8536816 -0.87293696 -5.6122894 1.3148841 7.3572354 0.87172365 1.0476081 1.4075778 1.1144917 2.1262217 -2.8661997 1.1633079 1.2093599 -4.509805 1.3285526 -1.9395422 -0.44778103 -2.9935777 4.1508055 2.449575 2.9387946 -3.663373 -0.082352385 -0.4416866 4.940511 1.3935306 -1.8123337 -0.75922656 0.5727371 6.827194 -3.260814 0.07931615 1.9635862 3.2394526 -0.20045954 -0.5649356 0.33430678 -0.40905303 0.07770935 0.21917367 3.4113324 2.5901864 1.015183 -2.9523861 -0.782862 -3.2471008 2.6253207 -1.065507 0.73069084 1.5435247 4.16437 -2.4083834 0.7640869 -6.1172934 -2.168686 0.366421 -1.074841 -1.327326 4.140505 2.8528423 6.3946433 5.7614756 1.9281354 -0.7425082 0.28977156 1.7387478 -8.150608 4.9187946 6.95803 -1.6406648 2.6538649 6.3438544 -4.329096 -4.0882597 2.1010592 3.2262604 -1.8672686 1.5699024 1.2223172 8.555885 0.86720043 -3.237085 0.48322368 -0.26102388 2.936919 5.150899 -9.967687 -3.5781815 4.981747 -4.2440567 -0.30008185 -0.48710203 -1.6747017 -5.0153356 2.7379763 -0.61608577 0.16718979 1.4457686 4.739147 7.356323 -1.5029135 -5.324415 2.0729175 -1.3109653 -4.3595843 2.9125152 0.009707302 3.448224 5.7419715 -2.5805454 2.0930336 0.6041774 5.789181 -0.6882221 1.6880981 -1.8977064 -1.2876819 6.5306463 3.3983474 -6.8113 -6.8520803 1.8508147 -0.32807916 -3.258592 0.773721 4.0714445 2.5994742 -2.6367352 0.95487446 1.8342083 5.193201 2.4061105 6.6923337 -0.41664106 -1.5911272 0.70071864 1.1844908 2.9341748 2.8123035 3.2434456 1.1895554 -2.5589302 0.80563474 1.6926343 2.5491538 -0.030939937 -3.838555 1.919714 -1.2208773 1.6210321 -0.5137589 -1.5966175 -0.23510775 1.7607318 -4.732895 1.2857242 -1.1829785 -2.508243 -1.6807662 4.0010495 -1.6609465 -1.8060035 3.5809283 -3.9185362 2.5239472 -9.015302 2.2044184 -3.133759 1.524408 -3.3628366 4.4977665 1.1958334 2.1746318 -3.1223454 -2.4447613 1.2144333 -1.091012 4.56775 -1.042594 -3.3181386 -1.1192834 -2.4857767 -0.20571755 1.4317201 -0.9142426 1.5030005 1.9654933 -0.24827228 -0.81350774 -3.1423779 3.2408178 4.010824 0.02598849 -1.0234363 1.970032 0.22950388 -2.2924893 4.125899 -2.7927406 -2.9108984 -1.484014 0.96527565 -2.8614657 -1.7301898 -1.3409047 1.591899 1.7757013 2.8984864 -2.409873 3.2893784 -2.0040886 -2.2083404 -3.0384703 0.20291018 2.2764866 0.49426076 5.167661 -0.8169332 -0.098181844 2.381226 -2.8198466 -5.237195 2.0670216 -1.3541794 -0.16898066 3.72977 2.2833645 -0.011105827 -0.59989285 3.391478 3.654194 4.4185667 0.9537907 2.6139696 -2.057792 -0.07526809 -4.1368027 1.6730074 -0.010651737 1.8739808 2.8495243	(E)-11-methyldodec-2-enoic acid is an alpha,beta-unsaturated monocarboxylic acid that is trans-dodec-2-enoic acid in which one of the hydrogens at position 11 has been replaced by a methyl group. It is a methyl-branched fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a monounsaturated fatty acid.
91865747	6.6048985 10.197497 5.0351715 -16.901217 4.5681043 -11.008093 -7.520704 14.169441 -12.34032 7.165203 13.198673 -18.261847 3.8354788 -10.335735 -5.7974825 -10.136515 -3.1790516 14.601428 -20.193108 -3.3295827 -12.09873 -6.371516 2.92918 -29.821041 -4.918063 16.698696 0.32124993 18.781672 -14.760075 -12.671706 2.8039873 -12.454695 -3.3444889 12.883855 14.413224 12.334241 -12.687276 33.23694 -4.0432673 17.81338 -6.8948007 -19.97958 -1.6349913 -7.5310373 -23.676304 -2.0519748 -7.135786 9.260916 -1.8463567 15.76186 17.421623 9.342362 12.74328 13.327157 11.587976 -17.200653 4.718905 -4.8566194 0.5363307 -5.888311 -5.7547526 -25.663462 1.8534613 29.549894 14.55148 2.0737681 -1.6295089 -3.8516526 10.56421 -2.8535998 -1.7004862 -4.464686 -11.5995865 15.245578 -5.7102957 0.27194947 -3.397576 14.155176 2.9450154 4.2698255 -16.237623 -4.5087304 0.29146457 16.265839 5.9823704 -0.055845745 8.812187 9.463047 28.758099 -15.293104 7.2296057 16.11032 13.061994 -1.859323 1.9646984 -3.1246386 6.2391567 -1.9238999 14.892248 17.607134 12.865883 10.64131 -11.135337 -1.3378365 -23.595633 12.162998 5.500802 1.3125335 7.015778 22.576962 -9.326106 13.45174 -19.115574 -3.2397747 2.382968 -0.026222318 -3.571052 8.947359 14.464027 20.4649 26.872488 8.105026 -16.272928 -3.104763 9.252984 -34.610516 17.053171 25.062855 6.4174914 15.61828 27.443151 -16.727783 -9.249401 11.554595 16.963085 -4.4912357 10.510374 9.038227 30.946054 -0.33297044 -16.903774 2.5866044 -1.1006849 10.423792 26.286352 -36.10007 -11.832482 25.512426 -18.7976 4.318783 8.368835 1.120538 -14.919849 6.2022405 -13.55009 9.354146 15.342339 25.652184 36.02028 -2.1547384 -25.34861 4.568818 -14.433387 -18.304436 17.718615 2.494253 15.275814 23.04594 -12.894127 18.43649 12.0002165 20.976912 -4.929149 3.5121849 -6.4005923 -2.134536 32.66863 12.420722 -30.53889 -31.419834 4.093448 3.1995285 -11.576697 4.30157 16.861816 11.233163 -5.34092 3.3303332 12.319273 21.496653 4.9186664 31.136766 -6.162782 -0.72428966 -1.7112529 0.793475 3.205948 18.190487 12.043669 4.599503 -18.663197 -2.9814088 7.868141 9.713625 3.82057 -18.158531 2.9226022 2.2887065 -0.6257849 3.6923432 -12.002005 -3.2051895 13.86245 -22.396929 0.5641319 -1.4777517 -17.544428 -5.466712 22.646215 -7.211766 -8.286613 14.969072 -14.4775505 12.1659 -44.178036 6.4381294 -11.598348 1.8572624 -16.808626 16.958603 1.8253224 5.5166817 -14.431934 -13.9418 2.491021 3.7334616 29.389502 1.0158634 -10.791019 3.2361736 -1.8098454 -6.6706085 8.795747 -5.9637527 7.16112 7.0184674 7.724373 -5.5918627 -9.12712 17.697302 14.071458 -3.3668447 -4.310002 1.9495577 3.8459222 -6.8354335 14.17198 -18.297544 -15.63062 -10.295861 4.8694854 -14.232639 -0.33376092 -11.779225 15.094664 -1.215124 -1.0657417 -16.15438 17.757254 -8.128987 -13.001626 -9.899559 5.4254484 7.2176313 2.2403653 27.213017 -11.363778 -12.264992 18.007936 -9.534811 -12.556991 -3.3449109 -7.8278413 -6.1817083 20.516302 11.247593 5.5734982 -4.948675 14.703236 12.677892 21.582579 6.912109 15.725791 -0.12947595 10.224389 -18.3579 14.174798 -2.3865542 10.154193 13.637804	1-tetradecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 48:0.
9900771	-1.5707551 4.0623455 -1.4696162 -5.979875 1.5297947 -9.474101 -2.6294312 3.8919418 -4.656 1.6490037 4.3681064 -8.045207 1.0678649 0.13668676 -0.15969333 -3.4473283 -0.048851416 -0.54150355 -9.290437 4.15798 -6.0460863 -5.2083163 -1.5148867 -6.581251 -0.16147807 1.1356678 1.9209826 4.073306 -3.6986723 -5.572024 -0.41487294 -3.2517626 1.9739002 4.3507657 0.9222396 3.4249547 -0.91677 3.1130874 1.5471681 6.0008764 -3.491038 1.3736212 -0.13235325 -2.356893 -7.205015 -1.3540035 2.0929265 1.1176137 -2.8116477 5.8027015 4.859368 2.9307373 0.20401762 3.5701852 1.4687287 -0.027057588 0.32894066 -1.7579432 -1.8514309 -1.9949496 -1.5547031 -2.365013 3.8735447 2.159755 -4.9806476 4.029669 3.2271369 2.052024 -1.3415766 2.9723964 1.7856631 4.32611 -4.7091827 0.6882767 -3.3960686 -1.4281888 -3.6119218 1.6397266 2.5675788 7.1509147 -4.157443 -4.8172207 -2.4154074 3.104359 3.5336456 -2.87011 0.7050974 2.4404657 4.695145 -0.0820784 -1.2736065 -2.2024775 -2.1885998 3.3961248 -0.82872593 0.8687531 0.7072895 -1.1444664 -6.702868 0.6965751 1.9981334 -0.14501049 -4.962895 -4.245775 2.228122 -2.1916816 -0.75225586 -1.3798515 -0.12408577 2.398483 -4.1494994 -4.368617 -5.074987 0.37552163 3.7714677 -2.8644373 5.239327 2.7679458 2.0148673 5.1165643 0.9946756 -0.9217884 -5.718285 -1.3104272 4.788484 -5.159828 6.4508767 9.067194 -0.044436544 0.37789664 8.126993 1.5959715 -5.9673066 4.2588816 6.0715218 0.0051834136 -3.1639922 -1.959917 8.652643 0.6715122 -0.9612098 -2.0470774 1.0687556 5.0873566 10.370519 -8.143051 -1.7423726 3.9478302 -6.336442 1.1348048 5.9006624 -2.3322375 -7.1200523 1.4662609 -1.7893473 1.4989018 6.762954 2.9275775 3.6912327 -4.7080374 -5.8632426 -0.5309848 -1.8914254 -5.445122 3.661749 -5.9439125 11.944846 3.3824058 -3.2050996 -1.9604945 -2.4427621 3.1411352 4.88188 0.19033836 1.1405426 -3.3719132 9.7363205 4.296547 -8.074646 -7.324109 6.8235264 -2.691977 -6.807566 0.45730186 5.600447 2.4571831 -4.814188 0.5684403 2.6834886 3.6201818 9.072928 3.5458252 2.1030674 -4.043879 -5.2119713 1.2479913 3.4189732 2.1260803 1.0242307 -2.5008774 -4.3684115 -7.0516553 1.1379583 2.9603186 -0.05582297 -1.4081075 3.5539985 1.4485949 6.1451154 4.1931963 1.073779 3.465931 1.1983387 0.04573691 3.8342268 2.4750698 -5.917957 0.8655336 2.8817668 -1.1459299 0.618948 -1.5290248 -5.9454145 1.5817801 -9.04449 1.5333607 -0.023224581 -0.4164588 -5.2454004 2.1917136 0.98009217 6.0159345 -4.4166975 -2.9681368 0.0993367 2.8802857 2.473661 -0.3816396 0.2999821 -0.7491721 2.5889184 -0.23007914 -1.4447122 -0.24368314 0.9298586 -4.790361 0.42165002 -0.54061025 -3.9427228 2.4056454 5.230135 4.684552 -1.5847495 3.0323477 -3.9514995 1.794944 6.107888 -4.77485 1.7139759 -3.1354585 0.32102588 -5.9545746 -2.1548285 1.1547188 -1.1087751 0.06533672 2.4832053 3.4218466 4.400533 -0.4536745 -1.853297 0.4914235 2.13392 6.3912253 7.732755 -2.853878 0.36615244 2.1435008 -1.6420333 -1.1498747 -5.8781495 -4.117981 -1.7084855 3.9359875 5.6555524 -2.3734667 3.309199 0.9098368 4.02907 -2.403804 7.561678 -1.5582889 4.767637 -3.0725896 -0.8224892 -5.703224 2.5679321 -0.06522608 3.2998674 4.0291343	Asn-Tyr is a dipeptide composed of L-asparagine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-tyrosine.
54706898	-0.505376 1.197089 -1.9720274 -5.584779 -1.7564214 -5.7725163 -2.3527682 4.108871 -2.4123228 2.4429085 3.766869 -10.591106 0.25409356 2.9181464 -1.5983524 -4.1005025 1.154478 2.7546911 -9.778718 0.63998485 -5.1520324 -4.631745 -1.7334851 -8.71424 -1.7240337 2.6065114 0.50030977 9.688511 -5.214302 -5.707021 1.0458311 -5.520251 -1.0641713 6.0283556 6.4212575 4.5452027 -3.750383 7.232078 -2.8931806 4.9612956 -1.1056962 -4.4007406 -0.86619127 -4.303564 -8.336728 -1.7571118 -0.1360142 2.1578124 1.3736329 6.7680597 6.040797 0.9882102 4.0620055 5.190675 1.1825958 -3.7870204 -0.73942715 -2.2495434 -0.9755677 -2.873753 -1.8790834 -8.202814 0.31986123 9.946509 1.590093 0.6082123 2.740049 2.7943826 1.0779732 1.6436301 -0.13982856 -1.1365281 -5.4668202 2.522242 -1.5873616 -3.08759 -3.4775395 7.229088 3.9504201 5.819844 -4.8647203 -1.4292936 -1.1388538 7.403965 2.2087157 -1.7525605 3.4919212 0.23531687 11.978456 -6.1048884 -0.011143208 3.6145022 3.53956 -0.91083765 -1.3080482 3.3181264 0.8972579 1.6323916 1.6837698 4.617455 2.9027276 0.03635692 -6.8518286 0.08748581 -3.2787158 3.6931283 1.1520344 0.4570753 -0.7665307 6.6646824 -3.5477066 1.1977829 -7.8370414 -2.7403111 3.8244076 -1.1767156 0.6908118 3.5110111 5.036084 9.060772 6.8229413 1.8289104 -5.611258 0.89935124 3.2571788 -10.465054 8.855698 8.278036 -0.03046985 4.779697 10.507797 -5.0736547 -6.982289 4.1322103 8.008799 -1.0526686 3.7984655 3.2515862 10.569775 2.7342315 -5.7859597 -0.28451884 -2.151988 3.6506238 9.253213 -10.0739765 -5.1106668 8.178979 -6.781633 0.047577277 3.0359871 -2.0805123 -11.407639 3.5300372 -3.2420378 -0.89668787 6.510347 7.27609 8.942816 -2.454993 -7.6000447 2.596141 -5.993264 -6.314101 5.082186 -2.1434386 9.012595 8.752184 -5.626135 1.0019659 2.2254863 8.742385 1.537223 1.3548756 -3.3880997 -2.786406 9.293687 6.4476523 -9.729734 -8.249319 2.5711188 0.18993473 -5.4944015 -1.1889197 6.004775 0.14759535 -3.855972 4.6814895 3.4072437 7.155022 3.1678228 8.924501 -1.0393001 -0.7970598 -0.9216432 0.02904953 2.0088842 3.4688869 3.026824 2.8881063 -3.43966 -3.8364627 2.8666048 4.921425 0.7890375 -3.3573794 2.5465384 -1.9288659 2.0143766 0.9070729 -1.3780487 0.023907498 3.4137816 -4.339828 0.7460922 0.66897726 -2.8412044 -0.4000887 2.8452914 -2.1373434 -1.3664261 -0.20467678 -4.990292 2.7865286 -14.506146 0.92640513 -2.8477154 -1.3195462 -4.5539885 3.5469408 2.076072 2.8256648 -3.1521962 -3.7131639 1.7019637 0.26483065 7.0180264 -0.66066456 -2.512256 -0.8216183 -2.8489854 -3.242642 0.0843738 -0.97096765 2.10041 0.96669215 2.5880322 -1.3435183 -4.008738 2.1453638 6.5826893 1.6832976 -0.8743899 2.1813354 -1.3285693 -1.3839059 4.3603325 -5.2917824 -2.5295458 -3.1562974 1.1375363 -6.006474 -3.3181171 -2.7147963 2.052482 1.634599 1.7662498 -1.793692 5.951942 -0.4822296 -0.5908865 -6.8995314 0.892937 5.1054792 3.203318 4.5744834 -1.5337125 0.05353275 2.839304 -4.516552 -9.067879 -0.19392812 -3.3969545 1.7824681 6.993419 0.62572676 -0.07411921 0.055458814 6.6787415 3.8701637 5.895046 1.3457631 7.405632 -2.5863492 1.0468886 -8.881408 4.4468656 -0.007904053 2.1751587 5.717699	Melophlin R is a member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-12-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol and a member of pyrrolidin-2-ones.
443450	6.773557 6.3933983 -0.9415259 -2.1218517 -5.7598314 -4.344405 -3.1130204 -1.948836 0.74308074 6.803766 6.373367 -5.223958 -1.8830252 7.141738 0.026030883 1.0136803 14.137725 -1.5889933 -6.66218 5.488358 -3.111886 -8.567901 -8.02744 -0.6121236 -6.3369074 1.1682398 0.35548413 11.27401 -0.33764312 -3.37067 1.8543208 1.5344847 -0.996901 6.936901 9.275139 -1.4541347 -1.3365785 4.668216 -2.0027294 1.3634335 -7.453122 4.0210657 12.7490635 -2.5669692 -2.3731945 -1.7707396 0.4642236 -1.2827097 -4.6949444 2.0961683 7.1675286 -3.2790735 1.9156278 2.764264 1.9501063 10.501107 -0.47132337 8.286303 -0.8601882 -0.37059015 7.3656015 -6.361856 -3.6149032 12.954014 -4.2348146 -1.5500495 3.732069 3.4209647 3.6094058 -2.4534004 -3.0334342 2.0098963 -7.2736435 -3.1498709 3.6142206 -4.3599954 -0.6085249 9.34941 4.243393 5.596023 -4.6643634 -3.2727222 -1.9507542 8.596272 3.9801548 -6.4626775 1.0371921 -3.243925 9.346113 -2.5742095 3.499352 -0.545746 -5.7259817 4.7327557 -4.1223116 4.2933545 0.10828012 0.81314766 -6.0387206 -2.445579 4.7228594 -9.219043 -7.5159073 0.51105726 4.3856406 5.169233 -7.21842 -7.0192313 -4.1078777 8.362102 -5.0189466 4.2239976 4.056127 0.034826867 6.807364 -6.5123444 -0.52317786 -1.9208221 6.7144856 6.404071 0.3654408 3.2604544 -4.026134 -3.5497236 7.867947 -7.928836 8.057607 2.2174535 -2.4703708 6.2293983 -0.3902363 1.7088308 -11.35757 2.8898978 10.775055 3.534895 3.724391 3.1644592 11.116102 6.2491364 -3.6698556 -1.5206723 1.8323044 4.8886414 2.2892017 -7.014603 -7.462109 6.6722803 -3.2877154 0.28091756 -5.5954175 0.44329402 -5.346458 2.893198 6.0468464 -0.6645671 5.865217 4.566616 5.598255 -3.7103083 -6.296641 0.98645663 -4.4670215 -2.0589902 -10.532276 -2.1486595 12.021551 3.2048118 -5.1061044 -4.3885174 -1.5795279 3.7194088 2.7629032 -0.8976003 -2.4931395 -2.8343844 1.0739692 6.160896 -1.9916425 3.2054641 -2.716735 2.5900981 -6.951588 1.1385992 5.3816333 -0.08925011 -5.537428 0.41760635 3.39951 1.0482711 9.193798 4.8988595 5.234753 -6.046772 0.69146657 1.6715214 8.367597 -0.7713328 3.0271251 2.76773 1.0179359 2.4577353 4.3162775 9.000019 1.9965595 1.8536626 5.840359 0.21398187 3.2083886 6.579369 1.5687995 -0.54477584 -4.573574 -6.5222774 6.1705203 1.2293856 -1.5295236 -6.4369287 2.952306 4.049145 4.7834096 -2.4211721 -5.093643 0.60905695 -2.5867386 -7.15981 -3.4973767 2.0348563 -0.86472595 6.659765 -1.137457 0.7690978 2.351444 -2.7949722 1.7419785 5.541836 2.619469 0.0128721595 -3.1891003 -9.062947 -2.9943044 -1.0650638 -6.242982 2.0911012 -6.3073273 -4.8229895 -0.20618913 5.006283 -4.1335826 -4.83498 3.9892945 1.6255305 -3.1762629 2.3190267 1.3755307 8.560358 6.2893343 -5.684277 2.2566986 -1.2261068 -8.15711 -0.28122258 -4.239024 -1.3700211 -5.8608823 -4.907712 3.8602905 -1.3973556 5.8767586 -2.8899963 -1.2826693 1.2636847 -1.516115 9.438879 4.856284 -1.131425 -3.3765674 1.3200414 -4.1147523 -4.8324127 -10.915719 -3.8251216 -1.2366564 -0.5566721 -1.5705075 -6.202951 -9.102 -1.25837 7.6162353 1.9469774 6.4615893 -4.80534 11.7144375 4.5252066 -3.759508 -11.995549 1.884939 -5.287498 3.0409331 7.652966	Gibberellin A12 is a C20-gibberellin, initially identified in Gibberella fujikuroi, in which the gibbane skeleton carries 1beta- and 4aalpha-methyl groups, 1alpha- and 10beta-carboxy substituents, and a methylene group at C-8 (all gibbane numberings). It is a C20-gibberellin and a dicarboxylic acid. It is a conjugate acid of a gibberellin A12(2-).
78093979	0.51305723 2.9945924 0.25962996 -4.2478666 -0.6204919 -7.9183598 -0.60820335 3.0128284 1.1897352 2.5081654 1.499795 -5.928497 -3.1695833 2.8701108 0.040935297 -0.8227882 1.8545574 -0.9826633 -13.213574 4.1482534 -5.9038568 -8.048741 -3.4844332 -7.4940224 -4.538701 4.031655 0.6187392 8.262363 -1.8273386 -4.5954657 1.4983699 -2.910955 0.49228537 6.574063 9.84291 3.1757207 -4.157307 9.314268 -2.368048 3.2736006 -5.5354123 -1.972854 -0.0239276 -1.4161487 -5.980395 -1.2167283 -0.6033784 2.4582393 0.46279126 9.283025 5.2424626 -0.907683 5.6361585 2.2388597 6.324838 -2.1804836 0.42059597 2.8331316 -0.7422114 -1.7675533 -0.21394658 -7.139549 1.6775974 9.605895 -0.72397226 -0.5433811 1.9399338 2.16259 2.1540177 -4.5214543 -0.073973864 2.787878 -7.162497 4.2660522 -0.8822501 -2.6462734 -6.4478993 6.9187236 1.1998558 3.534985 -7.9633164 -3.2103822 -1.2051477 4.763442 3.3458192 -3.362013 3.0722604 1.7623556 8.800214 -4.1321325 -0.6383521 2.368846 2.4718413 0.7019137 -1.0150456 -0.44545972 1.8070962 -0.03410174 2.240113 0.8047908 5.1717095 0.3740121 -5.9098744 -1.9375777 -0.12338057 4.248112 -2.3194745 -0.29587263 0.18547058 6.2115335 -5.2940736 2.16589 -2.4134307 -0.8174876 4.8710856 -4.2713203 -0.72105765 4.065674 5.342244 6.253918 6.8745017 2.7905695 -6.47937 -1.3679696 2.5338614 -13.064401 9.119278 7.357858 -5.5737295 3.6441872 5.418632 -2.0100317 -7.970489 6.627755 9.514102 0.16984312 3.4207036 1.9002669 11.635121 4.634027 -5.792691 0.33418435 -0.26430902 4.1253076 10.691365 -9.140201 -5.863025 10.282945 -8.119705 1.6039649 3.8209124 1.0530572 -7.8148894 2.803279 -2.1992443 2.8655405 9.14995 8.008889 12.016986 -3.1958437 -11.551783 1.0239882 -5.4832644 -4.064015 2.2082362 -1.1378618 11.690473 8.22431 -5.8303776 2.4514441 3.8887486 7.698764 1.1782852 0.6374874 -2.2139113 -1.5194179 10.672136 6.810234 -7.102528 -6.4780865 -0.7283169 0.28740686 -6.1401343 1.8424952 4.851173 1.7763785 -1.5202291 -2.1932654 2.8810985 4.8440666 4.8896275 8.404614 0.0068476833 -0.8419192 0.021236386 2.57506 1.7168082 4.044541 3.9203353 1.9351118 -3.1388726 0.8957933 3.9972105 6.941227 2.3255274 -3.24563 0.19388095 -0.43958366 0.1624728 2.648628 0.24906792 -1.4991217 -2.2820582 -5.585919 -0.6659466 2.2076824 -3.1348252 -1.4808718 4.5276937 -2.9064412 -2.3440688 2.0283167 -3.3281186 5.4327683 -9.808438 -1.6321087 -6.0458283 2.4184089 -2.416051 4.39356 1.458433 1.4620925 -2.4056013 -1.6308863 -0.29537937 0.66095495 9.1263485 0.5140526 -5.70635 -2.3812954 -2.6135867 -1.0322945 0.17568916 -0.23588476 4.3933353 1.4445088 1.0324209 -2.4374309 -3.5401435 -0.1830593 5.553102 0.43731654 -3.1297193 2.8872082 2.346423 1.2716899 4.435931 -7.2866883 -4.179377 0.4148306 -2.528758 -3.8154652 -0.58219224 -1.2060719 2.7482555 -0.2101942 3.1631386 -3.1351247 6.0715766 -1.8961191 -2.6063104 -1.8979199 1.8390808 0.7033068 5.992983 7.8973227 -1.9231199 -4.291105 2.4990034 -1.0465128 -3.5754144 -1.8410447 0.8614409 -0.2834316 5.314064 -2.385827 -2.8374588 -2.2521846 7.2694445 2.732016 4.823947 -2.4366589 9.498984 -2.7775548 0.43653685 -10.647784 1.3336027 -1.5705822 4.0142975 4.3321047	Ascr#18 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (10R)-10-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (10R)-10-hydroxyundecanoic acid. It is a conjugate acid of an ascr#18(1-).
480872	-3.4136953 0.7668056 -3.478323 -4.4043665 -3.1398478 -7.5533996 -5.88958 1.3748174 0.07275812 4.087705 9.8891115 -9.840302 2.81272 15.378532 9.843537 -1.0496814 7.21059 -1.6837866 -16.003279 2.0321445 -0.48561156 -8.119211 -3.1856833 -9.231478 -1.857152 -1.9274917 1.3219752 15.977715 -1.552288 -1.5462447 3.0342057 -2.6855464 6.4567575 4.2904077 5.08619 3.610581 0.8844569 3.7114217 0.39359874 -6.8140826 -0.100045174 1.5175105 -0.3598179 -9.805539 2.0256648 -5.668955 7.736309 -5.4255323 3.4062998 10.960128 7.9572606 -5.8130374 7.9482307 8.290953 3.4412096 3.4348981 -9.3647375 -3.1458285 -4.5416965 -4.554324 -0.3602508 -4.312496 -3.5569253 8.890587 -2.862873 -2.7689395 4.8765645 1.0192184 2.6733534 3.68979 4.909069 -0.22518842 -4.87426 1.277396 -1.1830691 -3.785851 -11.822609 12.803519 10.708291 2.5487745 -2.1807086 -3.011461 -1.5634315 1.2020429 3.2579172 -2.755693 -0.7223618 -6.866199 12.614745 -3.1249259 -2.170436 -3.174016 3.4932356 -0.51700824 0.19693007 1.9449242 4.556332 1.675035 -2.2450688 -2.8149087 4.2029233 -10.476807 -11.626048 -3.7583783 4.5568857 5.213832 -0.9346797 -5.3773637 4.5253916 0.27389297 -4.026534 -0.53377235 -6.476763 -2.4203446 7.0631013 -8.388199 -1.0344974 0.9967798 6.288551 11.358114 7.1011043 2.3020988 1.644321 0.40248024 8.733713 -14.83541 9.256834 7.841289 -6.86267 5.8317413 3.2948432 1.429327 -14.2028675 3.6401389 15.41381 6.8678365 -0.922355 0.31108713 12.631887 12.61833 -7.6248856 -2.3248348 -2.9602957 7.1485314 9.703044 -16.7076 -1.8047494 -0.7559104 -13.119028 2.4515646 2.4464886 -2.1462471 -19.587154 6.080938 0.1513653 1.7821248 9.9457655 4.71838 5.8508024 -10.515193 -11.410909 1.8653808 -1.1258634 -7.9879117 7.5374346 -2.4659247 10.222222 9.77621 -5.604625 -4.3985605 1.3833145 8.280266 6.7179556 -0.3883127 -2.451277 -3.1587312 7.87183 8.43078 -5.3457403 2.402141 2.0704978 -0.57238173 -12.795792 -5.4182158 7.2302427 -2.4135725 -6.253675 1.7612202 1.2170664 2.3731189 3.088566 2.972266 2.8187957 1.2891399 -4.131856 0.70758396 6.4243765 -4.104994 0.9882717 2.1760173 4.4706383 -6.0221305 3.9580886 5.4641438 -1.18692 -2.4070458 -0.87348014 -5.411496 3.5216725 1.4152429 -4.5873356 5.449353 0.5985358 -7.6433225 4.996399 3.07289 3.2067647 2.669677 0.7011651 -3.0828137 4.6647077 -4.6736197 -8.41059 2.0336728 -9.49842 -1.2548236 3.571648 -1.9025021 1.6994461 -3.0638094 5.943649 7.3634715 2.3323164 -4.039386 -0.32978216 0.85400575 -2.2593594 -0.7083905 -4.402765 -6.306592 0.19292217 -5.073552 -5.324647 -1.7893507 1.1747155 0.6253172 3.6550748 0.062146604 -4.357039 1.7764435 1.6682383 8.148485 3.4483309 3.4013526 -2.9863644 -2.8028665 4.1643457 -9.794554 -0.71278226 -5.6686893 -2.7705572 -10.010983 -6.699033 2.9181619 -10.244129 3.7108731 0.40349033 4.286068 2.701873 5.3660603 0.8369152 -6.7177224 1.730674 12.995759 9.482668 -2.0483813 4.2542295 7.5773015 3.8427105 -0.4993758 -16.881588 -0.3298756 -9.344502 6.7866774 8.532898 -7.6813216 0.8820347 -0.42260078 12.6307745 4.1956964 3.5218601 2.1730568 10.812598 -0.52046704 1.994895 -8.067425 2.7529883 -2.9011524 2.6508863 6.2576838	1-methoxyficifolinol is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl groups at positions 2 and 8. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is an aromatic ether, a polyphenol and a member of pterocarpans. It derives from a (6aR,11aR)-pterocarpan.
1560402	-1.1407838 3.7917523 -1.3163038 -3.810311 0.70434505 -2.477759 -5.661444 5.686418 -2.488769 5.127952 4.20893 -4.7715206 0.9043013 6.9169717 4.102981 -0.92466104 3.50491 -0.7552463 -8.078093 2.3819768 -6.1135473 -0.6848228 -3.887959 -5.4859786 -2.3100543 -0.55652004 -0.47719097 5.773822 -0.848256 -2.2562535 0.37817416 0.12950575 2.1153922 2.6120362 2.8842015 2.145508 1.0767537 3.9048357 1.5781971 -2.191356 -0.8686836 -1.3744453 -1.7876452 -2.1255372 -1.3014485 -2.2635345 4.466277 -1.7222307 -0.41216657 4.5246463 3.7733338 -1.2536049 4.366473 4.8795547 0.092209555 -1.5966225 -1.4202877 -1.3322998 -2.5846891 -1.442384 -1.4438164 0.9495934 -0.23718333 1.2898598 -0.6606807 0.6207755 -0.26456082 -1.623367 0.3874891 2.4797714 0.50281036 0.25317526 -2.4049952 0.93400764 -2.2426574 1.6843954 -3.6268396 4.1946974 6.2168174 3.9240966 -0.2015277 -1.8764389 1.4471226 1.8601133 -0.6424797 0.46932614 0.6878452 -1.4933443 5.048019 -2.9114416 -2.2225342 -3.0792804 0.7052905 -0.61367655 0.8317318 -0.011850998 0.34993336 -2.2025986 -2.2757406 1.207418 -0.68911743 -1.3181679 -4.2265105 -1.818619 0.9135312 0.34016633 1.3733314 -2.1433816 2.0777678 2.6742303 -4.060838 -1.9815892 -4.860945 -1.9507253 3.5518627 -3.3550777 0.8559036 1.7917589 4.4618373 5.908455 3.4241645 -1.8673315 -5.871463 -0.7000147 6.8674536 -4.0713735 5.8416934 2.5937858 -1.7772405 2.0155797 3.4252803 -2.3151636 -7.0234556 2.6003108 6.1504545 1.463006 -1.7805679 -5.1594768 4.4482827 5.0905366 -2.0808368 -1.9929061 0.8240278 5.8408504 4.454028 -4.5988555 -2.0073817 3.712589 -9.212356 1.1594381 4.086938 -1.9653013 -10.011863 1.9883327 0.18264373 -2.4006493 2.2461834 2.7065015 3.074288 -4.8404603 -0.017935757 -0.17258076 -4.278391 -2.9832098 3.5483394 -2.685979 4.0642686 2.6874251 0.34775916 -0.7862674 -0.83975106 -3.022279 4.9037123 -4.733848 4.0608773 -2.2995105 1.9153068 -2.6066284 -1.5869104 1.4381844 4.4223995 -0.7641462 1.1122868 -1.246004 6.5946765 -0.6675899 -4.8109975 0.9501258 -1.6114459 -0.60262054 8.577404 -1.5606921 -2.4457052 -2.166903 -4.1274347 -0.4135628 0.0055571496 -1.4805382 0.97770643 -1.6610335 2.3937101 -5.378014 4.235686 1.9634999 -1.4251075 0.48792186 -0.8869355 -3.085898 4.7837315 2.0298195 -3.1492589 7.7338963 3.143049 3.5644913 4.5655704 2.1381657 0.36445686 2.241644 -0.5359919 -1.1835065 2.7238312 -6.507769 -4.8097386 -0.2917501 -6.799137 1.6368824 5.363799 -4.0311813 1.8052754 -3.7919636 -1.3305302 3.8160284 2.4919522 -3.277515 0.06448957 1.366293 1.4386396 -0.023561046 2.2213078 -0.6007547 2.858029 -5.0457215 -0.5034007 -1.7589542 0.7081635 0.77499133 2.7157724 -0.7196741 -2.1108084 2.217714 2.4773176 3.0464218 6.7037435 -0.8738205 -2.7669168 0.06985338 3.4909577 -7.2611117 0.37848204 -5.3900123 -1.6524001 -1.5206561 -3.875499 2.2633905 -6.0731487 1.217318 -0.94800055 1.599639 1.7932795 3.1716108 0.03201264 -0.62116945 2.6396801 6.2201896 8.900079 -4.5464206 3.7983437 4.087738 0.9026308 -1.8269528 -5.5575476 -4.924527 -3.8265655 2.373933 1.9804816 -3.8565907 1.1530951 -3.281217 2.6669257 -2.3913214 2.1527302 2.0768032 4.5967507 -2.1033213 2.0650983 -2.2346947 1.9571971 2.726668 -0.4453674 1.5091827	SMER 28 is a member of the class of quinazolines that is quinazoline which is substituted by a prop-2-en-1-ylnitrilo group and a bromo group at positions 4 and 6, respectively. It is a modulator of mammalian autophagy. It has a role as an autophagy inducer. It is a member of quinazolines, a secondary amino compound and an organobromine compound.
91862576	-2.3271275 9.6331835 5.842348 -0.01698343 0.9293037 -25.047787 2.411188 -0.9167675 15.456633 4.907603 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.85716 2.2094169 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.2751307 -14.7793 3.5481265 -2.700586 1.7725741 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187665 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086354 -8.1484165 -18.997438 14.477346 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849635 -6.885982 9.922898 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.4140835 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550254 5.9930053 4.4381943 26.932388 -7.2063165 -10.398538 18.721073 -15.5276575 3.4320884 12.275757 4.8924317 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.776036 -9.642932 -0.68687254 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962124 14.157764 13.696691 -2.9476352 -0.74037 -13.8894005 2.8463154 -12.124666 -0.4190532 1.3232123 -5.320441 5.6249433 -11.059364 3.798687 -1.9376395 7.742531 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.175483 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558533 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.653499 -1.4371341 10.916009 3.7739248 1.395242 -8.576841 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.671033 3.9322748 -0.30997437 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.84354573 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.047006 -4.920011 9.9335375 4.575466	Alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-Manp is a mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a mannotriose and an alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-D-Manp.
10726905	5.546383 2.7661443 -2.2585711 -2.7238886 -3.288031 0.7944243 -5.436215 0.47600967 -0.22126356 6.625472 3.3195968 -2.8618793 0.6543482 9.053791 1.9784181 0.56493354 7.523805 -2.1030128 -2.6850986 3.3226168 -2.5626636 -5.6047416 -7.264072 -1.5180295 -5.1524067 0.66568077 1.0466436 9.557519 -0.17347968 -3.514465 1.0727323 1.5162066 -1.6042213 2.6687276 6.3488903 -1.1137373 -0.050263524 3.1310134 -2.8422015 -0.58556336 -2.4138246 2.3453057 9.393052 0.12908478 0.40674883 -1.8955171 1.5412785 -2.504755 -1.4417658 2.531563 4.5794535 -5.34346 2.3809714 -0.26299298 2.0878303 3.81812 0.053337533 3.7333398 -0.5727664 0.5047587 4.476596 -3.3747578 -2.5485926 8.103452 -2.084275 -0.5519326 -0.57003963 1.3401139 1.7101846 -1.017688 -1.1558571 2.4731078 -4.0535526 -2.218766 2.0824935 -2.5838068 -2.0540895 5.3453674 3.6084237 2.5247402 -3.7277236 -0.7801636 1.4481237 4.649008 1.7484637 -3.6507182 2.7142181 -4.310773 8.29449 -2.4678478 1.1383698 1.0933269 -1.2516475 3.1007524 -2.0392838 2.2326505 -0.4712426 -0.09890702 -3.2275536 -1.5406626 1.50132 -6.627579 -4.914334 -0.14300606 3.1465194 2.3172295 -4.5294137 -5.6011634 -1.6497126 4.302166 -3.0627198 1.6567707 0.65218323 1.1083821 2.9163945 -4.1870933 0.7415819 -1.0941418 3.9208393 4.350966 1.0396644 1.6670631 -0.6807548 -1.4620486 4.3758717 -6.789833 5.535098 0.44107038 -1.4461004 4.6113787 2.369061 1.7904652 -8.068703 2.599372 5.4054294 2.141456 1.7275044 2.2893212 5.75401 5.2816844 -3.5396888 -0.44720128 -0.5436592 3.3203435 0.2237919 -5.510865 -2.0501008 2.553036 -4.313194 1.3552877 -4.1807437 -0.72309566 -4.3895817 2.2110689 4.221596 -2.6711376 2.4064262 4.411245 3.4553916 -2.5440564 -3.7925775 1.0673752 -3.6974409 -3.16642 -6.296411 -0.41417015 2.2719398 2.333985 -3.1069024 -1.4424447 -0.37859255 1.6963402 0.014635257 1.5115267 -1.4108646 -1.6849257 -0.36010224 5.227511 0.1828534 2.065754 0.22018397 3.3850033 -2.6235015 -0.8300771 3.5334811 -1.4570975 -4.7165165 0.9088748 0.4683295 1.3521283 4.166166 3.6009343 2.141672 -3.465836 0.289757 0.19221282 2.7853053 -1.2956651 1.7663331 3.2024815 1.4280505 -0.6148448 3.0601969 4.5759163 0.6718087 1.7551582 3.0676563 -1.507995 1.4806484 4.211424 1.0367216 0.35257298 -3.3375695 -2.6133144 1.1336277 1.4642707 0.0076312795 -2.5167024 0.5145482 0.28350893 3.219833 -0.6863315 -2.8200204 -0.30915284 -1.217767 -4.2639456 -1.2225659 0.96366847 0.14339659 2.6371624 -0.86659694 -0.2822949 4.0548434 -4.250821 3.0657973 3.5482893 0.89924145 0.028238282 0.2624333 -5.3899746 -2.133288 -0.23220152 -2.2080355 -0.16843447 -4.5513 -1.4377712 -0.022171557 3.3960595 -1.6799369 -3.4041574 0.4395741 2.31885 0.5543455 0.24502078 0.89116496 4.241611 3.6653776 -3.6587014 1.8309236 -0.9868742 -4.79831 1.0443854 -4.833041 -1.9828663 -5.1936517 -1.9519851 1.0311381 -1.0401816 2.1552534 -0.17344305 -2.1145885 0.17146204 -1.5694637 4.8711047 2.146196 -5.2397103 -1.1786906 0.92705303 -1.5496615 -3.4736614 -7.797854 -1.451788 -1.8766881 0.4834301 -0.77358943 -5.9944816 -5.8813367 -0.31889263 3.8888426 2.3125076 1.3702246 -0.38695243 6.810126 2.5809937 -3.172222 -7.8508983 1.5700732 -1.1253061 -0.24726135 4.4906616	(-)-7-epi-alpha-selinene is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2S,4aR,8aR)-configuration. It is a selinene and a member of octahydronaphthalenes.
71464681	-4.418089 10.0864315 -0.97910523 -12.616547 3.4384167 -18.679472 -8.40996 7.8676367 -11.0206585 2.950076 9.822288 -13.030823 3.4086022 3.9492614 3.1150072 -7.7746296 1.504467 1.2826917 -17.068909 9.425616 -13.78952 -7.1633053 -3.4389477 -13.902969 -1.0686134 1.5311085 4.1187024 9.972032 -7.9745765 -11.708834 -3.5955667 -6.827008 4.8887815 6.556427 0.5231162 8.383397 2.7802536 6.461281 0.6968658 12.161124 -5.9355536 1.6700985 1.6398791 -5.5332584 -14.807263 -4.7496624 7.94022 1.2227079 -5.716724 10.666369 12.261564 5.317879 2.4695659 8.180719 2.355276 -3.682953 0.84098005 -5.8327413 -6.8335104 -1.996491 -4.3030314 -2.3579473 7.0025477 3.7151635 -8.867132 9.557379 1.9697993 1.8507507 -1.6274387 4.9333277 0.53430253 11.140684 -9.231798 1.5145717 -6.6801987 -0.7975356 -8.174098 3.634466 5.905176 16.501284 -5.6443505 -8.153311 -1.6646333 5.548802 2.7230246 -3.9194741 5.3222117 2.64877 10.940232 -0.21059388 -1.5677831 -5.960929 -3.470073 5.879382 -0.33471894 1.4464895 -0.48088294 -0.88625777 -17.124994 1.5742712 -0.33593896 0.31819108 -11.380201 -10.025773 6.5696063 -3.9254496 0.7975982 -6.3670287 1.3603027 7.0229487 -7.578791 -13.142034 -12.121864 0.28231025 9.190458 -7.7929926 11.517154 6.450766 3.9844685 12.622908 3.5967224 -2.5750525 -12.436436 -0.9563322 15.526788 -14.5875225 12.85976 18.725544 2.2377625 3.2038162 20.51128 1.9064432 -15.213235 9.77517 14.117321 1.2123995 -7.9172044 -10.574054 13.43997 4.732958 -3.716525 -3.5611396 3.9284177 13.078877 23.291862 -18.173258 -1.3673741 5.190296 -16.02882 3.6216807 15.680388 -6.6667423 -19.770004 4.0272684 -4.3629103 0.2028648 12.464033 3.292378 8.320828 -13.733522 -11.504828 0.24935319 -6.5746017 -13.255404 9.750554 -12.526395 23.9685 6.7757444 -7.0535417 -4.341448 -6.4805603 4.182346 10.032599 -0.8071916 4.4188156 -9.992763 18.83031 8.419517 -19.28035 -16.631878 19.801573 -4.0984287 -11.854751 2.5671241 13.361576 4.168348 -12.277676 4.9798937 1.9390087 6.4165606 19.691866 4.83655 2.140632 -9.944574 -11.968126 0.9710951 7.609515 3.919397 -0.23997179 -5.128276 -5.393082 -19.874592 4.2288136 6.110063 -0.2541595 -2.1408916 7.7764 2.379591 14.413848 9.553564 0.56554526 11.500271 3.2421572 -0.61840415 9.921385 5.470935 -14.22608 4.0787 3.6283526 -4.335094 3.1047955 -6.7383895 -12.65164 -0.596962 -20.13449 3.21442 4.7054987 -1.9381407 -7.0147448 2.0037158 1.5100586 12.691602 -6.0845127 -6.1740646 -0.7900769 3.5425482 3.0580778 -0.5784208 1.7744715 1.2252729 6.597491 -4.7082334 -5.2076335 -2.0777895 1.9572663 -10.041586 2.315813 -1.0187632 -9.745714 8.429374 9.805734 12.403641 0.9752646 4.027348 -11.195242 2.1760895 14.512925 -10.715723 4.241758 -9.308684 0.45902583 -10.577939 -8.875859 4.082864 -6.3445387 -1.1011224 2.5528252 7.1153145 8.245017 0.504932 -0.8255098 -0.51302403 4.5092435 16.82665 20.783346 -8.457709 3.9928107 8.528713 -4.5127807 -2.9623544 -13.143549 -10.784615 -8.385048 12.359282 12.337299 -4.996378 7.9657373 1.3945473 10.415964 -4.6360135 14.819788 0.66019005 12.163988 -6.8143535 0.1371171 -8.782568 5.0397816 0.7969308 6.125446 8.307764	Gln-Phe-Trp-Tyr is a tetrapeptide composed of L-glutamine, L-phenylalanine, L-tryptophan and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-phenylalanine, a L-tryptophan and a L-tyrosine.
45266570	7.5854797 18.915573 5.9185576 -7.901065 4.4950385 -24.064358 -3.7912166 14.418152 5.940969 12.228029 16.538935 -13.506471 -2.0672982 8.285093 5.5704417 -10.166947 4.588095 -2.4972355 -29.890263 12.355658 -21.986965 -17.72248 -18.438507 -14.6584215 -17.33354 5.78865 4.0007 16.934364 -7.4454603 -15.119165 -0.6960852 -2.3909283 1.124445 15.5545 19.306889 7.9138947 3.8904662 16.243544 -0.6910653 5.129075 -13.088236 0.5755596 -3.6932948 -8.260975 -15.914885 0.87299466 9.137547 -0.49017584 -3.5023112 7.170017 22.520987 -1.8551009 12.241609 9.635751 17.98797 -4.3233013 3.9225717 -1.9444788 -9.384234 -11.486222 5.508592 -11.219421 9.1919155 12.521368 -4.2875013 -0.33237723 8.960011 2.725794 4.404845 1.7170553 -0.32173774 8.556901 -19.952349 5.5029926 -2.4234169 1.4960669 -19.083113 6.513188 5.9636726 7.049616 -7.8984957 -9.86839 -2.391213 7.2691092 2.6225274 -3.4979668 12.03363 8.321491 15.353819 -7.7247167 -5.094155 -1.8443851 4.3496118 3.5930412 -8.350491 2.4892852 14.845706 -0.54984343 4.075512 2.7014022 8.8332405 7.09865 -9.461899 -1.0565642 -1.9647835 -4.7128067 -0.68934774 -2.752253 6.2656345 20.41656 -17.929533 -6.754794 -11.235714 -2.094357 15.262593 0.06573342 -2.2874885 -0.18454295 13.231945 11.735971 17.39627 -2.8852434 -23.952562 -0.21643205 10.740009 -21.696789 28.288433 15.411655 -1.5292406 18.696768 12.239957 0.5090157 -17.928246 17.603241 22.593401 2.2749093 7.162356 -0.21020597 25.503363 14.802699 -0.85979617 -6.580649 2.4972267 15.538215 25.601517 -21.522589 -4.0087776 24.629522 -20.208097 2.086197 13.33431 1.0120475 -22.37703 1.6708666 -3.6085453 3.1868808 16.435452 18.82802 19.886337 -10.668146 -11.718707 2.5358467 -19.17457 -10.98862 6.79437 -12.264903 26.536526 10.896886 -18.199854 -2.0898476 5.854104 12.049296 10.445247 -6.462306 0.9832522 -8.318605 21.697628 10.816129 1.2292104 -6.3751307 1.9025786 -0.32626855 -6.655731 -2.360035 10.17819 0.18897209 -3.1418686 -1.69019 3.1041937 -0.16595376 14.233209 12.169465 2.9232495 -3.9246032 -7.017215 2.9427812 3.1477997 -4.054982 -3.3867025 -1.7948543 -8.7614 -9.945166 10.781674 18.143957 1.4250348 4.7785234 3.8151174 -2.3321128 13.689684 13.481366 3.0802462 1.2696643 -1.8744773 5.070093 -1.3645124 11.40385 -3.8155656 7.780124 12.14937 1.136612 -2.3172348 -9.552049 -8.540888 6.5939674 -15.36309 -11.056571 -3.2129724 0.4853343 0.76926833 -1.6019939 -0.8872801 14.0904875 -5.8472676 -6.330816 3.1454685 1.7023323 16.628345 -5.054301 -1.0264913 -4.9908986 7.125149 1.5403444 -0.86945593 -6.873082 12.469993 -1.3373765 2.550854 -5.469998 -3.4180307 -2.3011367 13.328951 7.5267797 5.860309 -0.5587903 -3.1697776 8.425424 3.6538053 -17.727327 -3.1291947 -2.2331657 -0.99895567 -6.628995 -2.6243017 -2.3240018 6.4705644 -3.3278651 5.3893423 4.6986966 9.284243 -6.1837616 0.9219452 5.586829 13.500139 -0.18037587 23.093616 2.8219779 1.0936702 -12.233486 -0.31732616 3.3527513 2.4379501 -7.2457805 -9.126493 1.7177126 13.418673 -9.072722 -1.3327366 -7.137768 7.2435303 -5.2823424 17.414522 0.8698659 14.866931 -8.166337 2.324749 -17.272408 -5.150649 8.873455 5.6975417 7.0147724	Isobutyryl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isobutyryl-CoA.
5353609	0.12882552 2.638324 -0.24794474 -3.3778183 -0.06499033 -6.351657 -3.6894815 0.6124923 -2.5055525 2.0180583 7.238114 -4.8692064 3.1796906 5.3431745 3.905031 -0.9169167 3.2722485 0.31120205 -7.4933324 4.148201 -1.5918195 -3.6229165 0.8496485 -5.139832 -0.67110014 -1.2218101 1.727615 6.089733 -2.2172003 -2.3918061 -0.6254828 -1.507858 1.0057362 2.716419 2.2836561 2.6640363 1.4008696 2.094796 1.4557794 0.1415898 -0.8823352 1.3696333 0.0054068267 -3.5615928 0.5781677 -1.147518 3.2542343 -2.1158323 0.48973048 3.2447064 4.326599 0.45308572 0.28993195 1.9412878 -1.087931 0.866084 -3.612008 -1.3589122 -0.9485825 -1.0667931 -2.3288016 -0.49127102 -0.8282262 1.8455405 -1.0505786 0.16751191 0.6141749 0.33867908 0.5153625 0.6338778 2.6470637 0.99621 -2.0196245 0.70954746 -2.2086189 -2.8779569 -6.120086 6.089853 4.2315145 5.3667717 -0.038300425 -2.8453076 -0.915724 0.89617807 0.8965196 -1.4329103 -2.9067557 -2.0763009 5.2281017 -1.833279 -0.593407 -2.896149 1.0388341 1.3201365 0.79040587 0.119472414 1.1177317 -0.30116057 -4.1094284 -0.23327862 1.3822354 -3.713456 -4.12935 -1.7184111 1.6027398 1.876829 -0.32138327 -4.0116568 1.6050166 -0.16415925 -1.9792944 -2.318706 -3.6076417 -1.7995415 4.070295 -1.7207733 0.67739964 1.2749478 0.79014033 3.6123676 3.0998764 -1.1088145 -1.357485 -1.787844 4.767833 -5.532356 3.366592 3.5984874 -1.8035198 1.523276 1.6000855 -0.6854916 -5.4568076 0.51516926 4.5183163 2.895157 -0.7988972 -2.45001 3.7010407 4.364343 -1.180847 0.30566376 -0.98390615 1.6864839 6.265292 -6.2829437 -2.007831 1.3993278 -3.0492735 0.65856445 3.565489 -1.6391438 -7.1047397 2.4064355 -0.9484442 1.3196827 1.659364 1.085515 2.0073056 -4.7434235 -3.0632508 0.80728257 0.566034 -2.0442657 4.898921 -1.5197775 6.7258286 4.355031 -2.5498736 -2.143618 0.29567403 3.7944968 2.6969256 0.5863759 0.958175 -0.38737988 3.6011424 0.7091132 -2.7631478 0.7939052 3.7632413 -1.9125668 -5.733736 -1.7129445 2.1194537 -1.5259237 -5.0634947 0.8912692 -1.426859 1.1255099 3.4950693 0.69280607 1.7202106 -0.7684847 -2.2304542 0.82963294 5.2016764 -1.5531029 0.4786682 -0.23768717 0.7508874 -3.3982613 1.7523001 1.9476417 -0.7174553 -0.99944544 0.49256018 -1.5369849 3.939386 0.9624909 -0.8210044 3.2781434 1.3405329 -1.4786055 2.7330556 0.21659431 -1.088998 0.48967278 0.426344 -1.5330192 1.4892645 -1.3496186 -4.3705335 0.23932043 -3.6877372 0.88205284 2.1971362 0.21994898 0.03013667 -1.6316398 3.2048447 5.785723 0.6421014 -2.1304166 -2.180846 -0.65540147 -1.7466791 -0.3934957 -1.6250242 -2.3472583 -0.1190463 -1.5436944 -1.1755942 -0.53576845 0.66234 -0.32171592 -0.3366033 -0.15929374 -1.7591556 1.7268755 1.0513793 3.9028528 0.5188663 0.058295153 -1.4781358 -1.1135747 1.7505984 -2.6488755 -0.19099493 -3.3334177 -0.038251445 -3.893234 -3.9635882 0.73140657 -3.8264394 0.7344483 1.545572 1.1039114 0.9650594 1.4921274 0.73527455 -2.3285573 0.74164236 5.832814 2.5569813 -0.93566173 1.8837085 3.4621043 1.5543158 -0.41296467 -6.3870144 -1.2957956 -3.3549976 3.5856578 2.8683155 -1.3842157 3.5410805 -0.6027729 3.254585 1.2759407 1.4030023 0.6884287 2.994697 -1.045733 0.5810973 -2.6703966 1.4341962 -1.2575902 2.0217266 2.9632118	2,5-dihydroxycinnamic acid methyl ester is a cinnamate ester that is the methyl ester of 2,5-dihydroxycinnamic acid. It has a role as a human urinary metabolite. It is a cinnamate ester, a member of hydroquinones and a methyl ester.
46891805	7.805962 19.378632 3.7399936 -12.845557 -0.3873338 -15.3216 -10.294867 7.3577585 -15.65396 12.136 24.532528 -15.130422 7.593115 -0.74774206 0.33786917 -7.7643595 6.3808594 13.326166 -26.62347 5.796089 -7.168184 -5.427689 0.34057504 -20.972324 -11.495803 11.690586 1.5917772 21.46667 -12.336542 -14.153115 1.0803387 -11.145227 -6.7335095 11.13583 25.211882 14.495339 -3.8871386 24.28422 -0.5933739 12.425112 -1.3041005 -16.315863 -5.9777107 -8.103727 -21.759132 3.7240498 -1.2691314 6.070566 -5.927899 11.190772 20.511812 10.98911 13.526468 12.904034 10.751781 -13.351494 -1.2622336 -0.075031236 -2.344362 -9.918671 -1.5941607 -22.387209 2.9069712 28.995964 5.368548 3.9147084 4.9293537 -1.3946481 12.30297 -11.948374 5.785146 -1.0292232 -12.737266 7.741969 -4.0552187 5.6408997 -8.794451 17.542648 7.152183 8.105199 -11.482602 -1.1884173 3.0985172 19.869291 5.293742 -1.7927835 3.0308375 5.3623166 25.425789 -17.452505 4.1562953 7.552438 15.719336 -3.6403158 -4.906167 -0.9545084 4.983561 -1.3569525 8.150429 10.820371 12.989907 6.7390566 -12.11683 -3.0730813 -19.537914 8.584522 1.6789825 0.3359586 7.743804 18.635157 -9.97142 2.7257767 -22.78065 -7.0373178 1.3949115 4.5307865 -12.950361 12.842291 15.203288 17.912516 27.798492 2.7054439 -5.4284 -0.12346767 17.787376 -37.967937 22.99895 29.733253 -4.883013 21.329308 23.443132 -13.715253 -11.543772 10.337918 21.529413 -6.999158 8.710794 3.7427177 28.800758 7.580931 -8.434644 -0.31946686 3.1477234 10.220857 25.126022 -34.21732 -8.729018 26.19102 -18.924774 0.83553207 4.671562 -1.4666299 -21.436028 4.61814 -7.9390078 7.8037915 8.759222 23.62404 32.931206 -7.1304326 -24.387154 8.663512 -9.627054 -13.021286 19.026585 -0.63249797 14.041842 21.56017 -11.273204 12.939683 5.8794637 17.823145 -0.2388657 5.0180693 -3.0273604 1.057509 32.10086 9.172949 -18.215149 -17.657719 1.946674 3.962897 -11.634536 0.91042787 17.45717 7.8467693 -5.5150023 -1.911459 11.245755 14.943946 5.954152 26.693142 2.354344 -4.7761035 2.559403 8.646066 10.930263 11.013331 9.361772 4.0718164 -10.320987 0.5224361 7.3965025 4.736107 8.3978405 -10.577426 3.0050359 -6.170265 5.239942 0.71099025 -8.286468 2.1089194 13.167826 -18.13135 4.426975 -2.9025168 -3.892009 -9.457929 20.371927 -7.367111 -10.024344 17.330725 -14.46683 10.441116 -38.484 7.701778 -17.606606 -1.1506853 -12.733838 12.959764 9.396858 8.102437 -7.868433 -13.751952 5.2309337 2.1607609 26.175022 -4.4320326 -15.98799 -8.677784 -2.5768418 -2.799318 5.7227197 -6.4578233 3.564251 6.3736234 -2.3575742 -2.2977445 -7.4043427 22.741951 17.540064 2.6163485 -2.860719 2.0347264 7.1149025 -7.738671 17.658825 -13.673077 -16.15867 -9.201587 8.13882 -12.114954 -4.570785 -10.206908 11.13688 0.39828795 10.581311 -9.250477 18.06297 -8.447855 -11.641142 -3.7550397 3.4561062 3.224341 2.780009 28.869158 -5.6030774 -5.958975 16.523378 -8.448377 -11.533126 5.1923814 -8.924096 1.9767016 18.62215 11.975737 5.2402964 -9.982689 14.486809 11.812174 15.703926 1.4178007 14.167509 -4.207647 10.206972 -8.851157 4.9998693 1.5091728 5.4823093 8.403755	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and a hexadecanoic acid. It is a conjugate acid of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).
4623248	-4.8625107 3.8209944 -4.8022556 -3.523648 -0.119003706 -5.8501854 -7.7404833 2.671836 -2.8423734 0.35454512 7.549976 -6.4275045 0.65504587 5.6499577 1.9157507 -1.7420865 4.5841017 0.17651194 -11.152014 6.022501 -6.412082 -4.1935153 -1.9300252 -5.672619 0.22402573 -1.5234176 -0.96955 8.151119 -2.2493825 -8.259727 -2.1192 -4.108047 4.296405 6.879704 0.48064774 6.7945137 3.7225072 0.76630515 0.60023457 -0.40264347 -3.9112484 2.9344952 5.335468 -5.2017007 -4.911285 -3.4682398 8.888189 -6.1876354 -1.6548855 2.4158404 8.467836 0.13759781 6.4299874 3.3093398 -0.8710492 1.5325265 -3.9867556 -2.602609 -6.6878834 -1.0326416 2.5362952 1.1429539 -0.008931078 4.549733 -3.8160255 3.3646767 2.1224718 3.4227993 -3.2624733 3.13407 0.0716988 4.3740363 -3.3315287 -0.5312242 -2.6175861 -1.6077583 -3.3787994 5.522986 8.414658 9.694668 0.5171843 -4.56816 -0.2814371 3.3936641 -1.4065663 -2.5363674 1.3180723 -0.6961403 11.334835 -3.6031463 -2.8479757 -6.417447 0.089636534 4.594352 -0.21177247 5.0366635 -0.21394289 1.21979 -9.4485655 0.41386792 -0.51120096 -4.696549 -7.2453504 -0.9553388 3.9897997 0.82496756 -0.32827276 -5.679 -1.6436245 7.075912 -3.8794825 -5.496676 -4.9168015 -4.871148 6.106397 -4.089622 4.0756006 2.909635 0.49736995 6.634885 -0.075573385 -5.2726007 -4.311967 -0.84672165 8.364853 -6.131288 7.7982726 5.7013164 0.82779247 3.742622 5.8711076 -0.69878125 -11.131014 6.0904846 8.891911 3.3450572 -1.0770719 -3.0571918 4.796656 6.3880653 0.09838118 -0.61469364 0.971625 1.4625905 10.911521 -8.872188 -6.5316896 7.4796004 -6.4869657 -1.0688963 8.698467 -6.3833566 -10.358802 1.6916026 0.7556377 -2.881884 4.965507 0.060545355 0.5377818 -7.500362 -2.1970742 -2.082383 -10.594498 -1.4910055 2.3286085 -6.6503553 17.104992 6.476472 -8.07965 -4.6065264 -0.8307714 -1.386519 8.931547 -0.6118801 4.6035986 -6.6260223 4.323132 1.3933628 -6.585458 1.2836444 7.434352 1.1696969 -5.0315623 -1.3184088 4.845351 0.5398106 -10.380893 5.9442773 -3.0615969 0.7296579 12.784504 -2.0155098 0.084820196 -3.802873 -2.6937034 -2.165274 4.2299814 -2.177058 0.084609695 -0.7683399 3.3756204 -11.461358 2.987896 3.6283813 0.3453085 2.7974217 2.7813463 -3.7386038 6.5263786 2.662315 -1.1876062 7.9886417 2.8302794 3.0757756 6.6358957 2.4498708 -4.649577 2.0903225 -3.1630082 -0.028514862 6.81781 -11.606084 -8.685201 -4.0494957 -7.0594854 0.9153973 5.803735 -6.4038663 0.9304217 -1.1644353 2.219381 10.150267 2.7844894 -2.9200497 -2.4314418 0.5747192 -0.94676757 1.1002514 -0.4657341 -0.5544354 0.31232435 -6.755874 -4.46923 2.1435425 -4.2619514 -3.245997 6.777151 1.0788106 -8.100596 0.3538547 4.4105625 7.996464 5.767518 -2.4919677 -7.470415 0.5906539 5.0615797 -1.6841255 1.3194379 -7.157196 -1.5440898 -0.5492047 -7.374399 4.0934596 -8.247239 -3.0647433 -1.5116148 3.439682 3.0642664 3.1142015 3.538447 -4.830791 1.453884 10.126799 11.692406 -7.6248417 2.2807837 7.773674 -2.3545616 -1.3699814 -11.5712385 -6.603397 -4.434206 8.348463 3.1515007 -0.45990002 1.2565446 -0.35703832 4.473796 -0.7103353 4.574862 0.4540308 8.741787 -4.910376 3.6107032 -5.452968 1.6663892 3.239825 0.82515365 3.8367472	1-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,5,5-trimethyl-2-oxoimidazolidin-4-yl]urea is a member of the class of imidazolidinones that is 1,5,5-trimethyl-2-oxoimidazolidine bearing additional m-chlorophenyl and N'-p-chlorophenylureido substituents at positions 3 and 4 respectively. It is a member of monochlorobenzenes, an imidazolidinone and a member of phenylureas.
87	-0.7210964 1.5015725 0.19259098 -2.1766438 -1.6957906 -3.089376 0.28420419 0.7694898 -0.38806695 0.63495654 1.0802481 -2.7759924 -0.63247633 -0.19749083 -0.4183171 -0.22749338 0.060216814 -0.80580235 -3.2581453 1.7360504 -2.183271 -2.1805549 -1.2310202 -2.209155 -0.97557503 -0.115940034 0.549205 1.430496 -0.77745944 -1.6911628 0.42706853 -1.635077 -0.38295132 2.151813 2.135701 1.8559749 -1.0661978 1.8923668 -0.1905367 1.602457 -0.99435025 0.1817478 -0.24278657 -0.92846954 -1.9456658 -0.092038795 0.23767817 1.500203 -0.5361626 3.1289227 1.6935786 0.34894517 0.43013608 0.99968207 1.1193707 0.042039588 0.28182545 0.9754952 -0.040050592 -1.1939429 -0.43477768 -2.3363955 1.5446255 2.784416 -1.6366545 1.1433266 1.9897887 0.88170683 0.14658082 0.61699414 0.13797843 2.0238352 -1.6444439 -0.6484653 -1.2061824 -1.2534047 -1.7375551 1.4779726 -0.15446801 1.3573474 -1.6204685 -0.44033712 -0.67695606 1.7085493 1.2636572 -1.6950985 -0.12828591 1.1854857 3.0132518 -0.08395852 -0.20135468 -0.40310723 -0.5221597 1.0034522 -0.046938814 1.4143863 0.031639725 0.7338523 -1.3692827 -0.20039031 0.9657404 -0.38988143 -1.5995654 -0.980018 -0.55790436 -0.4339668 -1.7528526 1.0207126 -0.6195782 0.6154299 -0.6634311 -1.3848046 -1.1571512 -0.66032773 0.60701656 -1.0674876 -0.03302698 1.8284631 0.77925605 1.9929914 0.6062703 0.971919 -1.7831676 -0.40342283 0.05082693 -1.2758275 2.8638914 2.4437838 -0.98479646 -0.15158854 2.0389004 0.70882976 -2.351774 1.5740207 2.5060632 0.4990794 -0.19702989 0.7220783 4.7743263 0.32886305 -1.7334746 0.38085613 -0.1541481 1.3062769 3.2721474 -3.5974336 -1.546051 1.81292 -1.2271309 0.8086094 0.076003864 -0.6778979 -2.889254 1.0384377 0.59225494 -0.08752464 2.4895935 1.6351305 2.4147158 -0.6184351 -2.1577363 -0.007063657 -0.32323807 -1.7369471 -0.26598537 -1.3491861 3.8086276 1.1766365 -1.6685983 0.5894323 0.15623426 2.0462897 0.98801583 0.39885038 -1.3209128 -0.69424576 3.5016227 3.2280653 -2.418962 -2.6370633 0.60927397 -0.9868308 -2.3764665 1.1471211 1.5454971 0.6711774 -0.45536092 0.34693387 0.90548444 1.4632305 2.0881686 2.397988 0.59483725 -0.83441275 -0.21726656 -0.06192167 1.6640428 1.0122554 0.45197555 -0.16809535 -1.215829 0.22320324 0.96769994 2.3431249 -0.5443778 -0.7510686 0.9979846 -0.09609571 0.91715163 1.5548508 0.46156615 -0.3196542 -0.64166397 -0.47588176 0.59265256 0.631518 -1.493742 -0.16400185 2.2813747 -0.54882133 -0.849856 0.97929204 -1.4350079 2.0646186 -2.8331761 -0.079632014 -1.5890772 2.0458305 -1.4411782 1.2312034 1.0007505 1.3740803 -1.4028723 -0.62155867 0.72385836 -0.16036308 1.0089256 0.14704949 -1.6809406 -0.74447834 -0.76373935 0.32635218 0.36664236 0.04372397 1.0625104 -0.8158462 -0.91056037 -0.6208821 -1.4044045 -0.29480046 2.0125866 0.88780427 -0.7568375 0.45255828 0.09849307 -0.9540369 0.94444996 -1.3357433 -0.123539604 0.9483357 -0.263318 -1.5919155 0.10513431 0.026045758 0.15119573 0.56433666 1.5688496 0.06493677 1.0869213 -1.4575588 0.098071665 -0.5417686 0.14884473 1.1016304 2.305931 1.2167124 -0.20446809 -0.8707235 -0.28596866 -0.750308 -1.93627 0.56713426 0.4985847 0.374816 2.2928505 -0.8694403 -0.13302207 -0.040222898 1.784332 0.57726955 2.7050946 -0.9437219 2.1393874 -2.0599008 -0.9816389 -3.1429596 -0.8367666 -0.88284713 1.6137102 1.3593813	3-hydroxyisobutyric acid is a 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine. It derives from a propionic acid. It is a conjugate acid of a 3-hydroxyisobutyrate.
131801228	4.554316 35.55758 6.1976333 -27.998766 -6.9508996 -48.930367 -5.7316732 21.518934 9.643233 30.470251 32.325184 -24.760595 2.0500531 15.372014 16.173416 -25.526058 16.256714 -8.657813 -76.56265 8.564533 -22.575062 -46.31731 -34.39458 -37.84236 -33.144165 3.7583935 13.239143 58.231544 -18.384186 -36.31479 -1.3090556 -9.955942 4.1106234 25.697605 57.795967 20.379007 -7.111468 38.74606 -1.4198654 1.187271 -7.6924644 -1.5609064 -7.68035 -28.030163 -35.58791 11.842228 4.7062593 16.06428 -8.713208 39.700703 46.977375 -13.102004 43.51635 30.225672 47.973232 -16.495956 -9.522144 7.946853 -19.522108 -29.711828 23.810768 -36.048447 15.573186 45.341583 -18.920694 11.416992 24.85241 -9.64142 28.618792 -9.564594 15.131102 25.119604 -57.279343 15.520012 -13.802316 -2.340236 -53.26848 25.292562 13.73469 -2.2766006 -36.578613 -16.37185 -16.94192 14.3288145 12.784342 -8.659961 29.49207 10.4711275 44.994633 -11.983985 -8.283335 9.5602665 27.538769 8.987307 -12.191087 1.4160286 39.10805 0.28075045 16.453447 -4.7431803 34.94181 6.347484 -44.686836 -18.316708 -9.71583 8.212583 -7.7700496 -5.520368 20.706512 32.519768 -30.267763 4.992219 -35.16016 -4.3528433 23.640621 -17.527386 -25.458845 14.381808 35.984505 44.1813 48.314552 10.73112 -13.597988 7.0791893 23.01313 -78.70146 61.67879 52.25042 -20.69202 45.816357 24.267624 4.437145 -53.329487 48.22044 64.219154 -3.5360956 9.8401575 4.8238497 88.30078 44.49012 -29.27642 -5.700987 -3.5868201 32.950813 64.60019 -86.62914 -11.269002 52.298706 -61.693096 9.093362 4.5335813 9.800674 -68.03786 20.656042 13.229656 6.7415843 50.023197 62.956917 82.65526 -25.749416 -71.7121 12.6984825 -33.725483 -30.413054 25.171293 -12.946859 54.725895 39.45877 -48.90699 13.701731 30.123335 55.42366 13.237855 0.1804885 -26.119503 -14.423259 72.58801 51.933086 -14.634324 -30.594408 -15.849454 6.769184 -39.849304 -0.26871666 27.464018 6.340709 -5.071525 -6.784303 12.838397 9.01928 15.56905 55.5978 16.651237 -4.5023384 -0.12649487 14.464931 26.033186 4.2664576 1.1893334 13.889066 -16.453136 -4.9192357 27.963947 42.983143 13.350676 -3.917727 3.75768 -8.794774 13.363226 21.066746 -11.884339 -0.82661927 -11.286327 -26.921469 -4.7524705 8.54647 0.0811743 0.8959424 47.414722 -12.732374 -8.838158 25.38714 -23.758635 30.118423 -51.294907 -2.9546974 -27.781845 14.930194 -1.4542257 20.849483 2.5243716 19.322989 -13.603616 -20.29745 12.864518 0.45813185 36.19858 -19.504728 -37.943928 -33.045017 -0.58102995 11.213211 5.166667 -27.557259 22.394505 13.244151 -2.1470253 -10.743077 -11.043963 24.674538 18.665506 5.8618913 0.052695353 10.966099 11.929513 3.88349 16.625748 -46.769135 -18.908289 -0.58530474 -6.195871 -39.594822 -3.5016634 -8.886046 16.847206 8.735752 19.979586 17.088558 34.634045 -21.927359 -9.803844 -0.46789667 17.845224 -0.3032296 38.078663 53.197243 -6.071524 -25.240274 26.57532 15.099947 -19.153414 15.962654 -21.561945 -3.7601883 44.352493 -21.360481 -9.190779 -13.154134 46.97452 20.878994 41.78415 -1.0886168 47.374557 -8.9085655 10.601319 -46.16042 -12.054611 13.305149 24.782476 20.782452	4-O-({poly[2-N-acetyl-alpha-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-alpha-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
70856898	2.985411 1.7470369 0.71743125 -3.6416607 1.6358795 -2.4707212 -3.583547 3.8989675 -2.7274663 2.9533036 3.1684349 -4.8482165 -1.9001443 1.8028891 -0.7386831 -1.7252519 2.441 2.9781651 -7.110206 1.7114646 -4.9227767 -3.4521205 -2.9425528 -7.8499513 -2.239512 4.2763896 -0.9932977 6.2867827 -3.8082604 -4.1127815 2.5331483 -2.0340605 -0.9511361 4.9804263 6.880541 1.7121717 -1.998768 9.277503 -3.4194167 1.6737064 -3.1765866 -4.2887936 2.0275314 -0.7362991 -4.495137 -0.9291318 -0.33089933 0.26956975 1.9643192 5.2635584 3.7631712 0.2522639 4.892678 0.80236685 2.0663857 -3.0453284 0.014187992 -0.24443787 -1.6769474 -0.8454405 -0.38914946 -6.5989532 0.87638485 9.908996 3.144945 -0.068936564 -1.3496954 -0.3669153 1.7102767 -1.6605592 -1.3876517 -2.4623163 -4.3524694 3.393538 -0.49630928 -0.99833447 -0.6796917 6.623395 2.3025737 2.2844048 -7.0806103 -0.53422517 1.5179331 6.2335796 2.1898398 -2.4800737 4.3957176 0.11296772 9.745997 -5.0747 0.460953 4.952012 1.6611358 -0.91685236 -1.3611593 1.1528554 -1.9656514 0.55100614 5.024947 4.504582 3.7193093 -0.009179875 -4.2188916 0.8381399 -2.3468218 5.0641108 1.4556072 -0.3765154 -0.68333805 6.776505 -3.2500174 4.017318 -4.181496 -1.9631896 4.931022 -4.4389515 -0.548044 3.3423696 5.554862 6.690555 5.5097494 4.0325484 -4.634774 0.507483 3.3808286 -10.80687 7.518707 5.7158484 -0.2184749 5.483006 6.7940397 -3.93985 -7.102505 6.607478 7.585523 -0.43178666 4.219536 2.9226444 8.159554 2.5680976 -4.798838 0.45736393 0.31970873 2.877469 6.41374 -6.554959 -4.5073934 10.076347 -7.0712695 1.6236655 1.9676192 0.265988 -4.2083316 2.3298054 -3.8708518 0.46468967 5.0606637 6.387934 9.467469 -1.9404734 -7.538628 0.69410753 -6.963457 -4.257979 3.3831992 -0.29430118 7.4120646 7.5034924 -3.9004917 3.2549498 3.0488696 6.9570546 -0.049874496 0.75114775 -2.5394552 -1.429398 5.6744595 4.8697233 -7.7337766 -6.460452 -0.14386003 1.358127 -3.611736 0.96366626 4.3188467 0.37105066 -0.7189776 0.73292756 2.252254 4.854622 2.9385505 6.053818 -2.1875925 0.9431731 0.32485706 0.35509586 -1.2137173 1.8153894 3.2671137 3.086003 -1.589494 -1.7587241 1.7856934 3.961718 0.96095866 -2.81221 0.2756727 -0.15604629 -1.400972 1.3372076 -1.4332587 -2.0313044 3.0857682 -5.4507546 -0.3434875 0.74571997 -1.9260244 -2.2121124 1.1775837 -2.1435387 -0.673628 0.6014917 -2.7293065 1.0458354 -10.406653 -0.37459445 -4.870917 -1.4698787 -2.5003953 4.5442133 -1.4589925 -0.72773653 -0.72231835 -1.7906151 -0.23020205 0.53999543 6.8651037 1.5210506 -3.4948187 -0.18686274 -0.63789093 -4.3253016 -0.19304198 -1.3028152 2.1140146 2.0899436 3.4171705 -0.9197791 -3.8193283 1.7854286 5.5890384 0.6964756 0.98273104 2.839386 0.62770134 -0.5192156 3.9769406 -6.8463583 -4.3000565 -2.9306824 -1.6962271 -0.78393775 -3.00152 -3.7089367 1.066785 -0.39581364 -0.45024252 -4.315756 6.5751624 1.3020525 -2.6793008 -4.7224965 -0.016980626 0.6372272 2.6373582 3.2493382 -3.928093 -3.458937 1.7978281 -2.1869643 -5.59126 -2.1566737 -1.7177196 -0.4173012 3.9810536 0.19286284 -0.66166264 -1.7449305 5.4995985 3.9831312 3.1344116 -0.17869359 6.801668 -1.6806229 1.6171896 -7.4202685 2.528605 -1.3129828 0.57247365 3.8227315	2,6-dimethyl-4-undecylmorpholine is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by an undecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.
90657233	14.302266 7.5754366 5.3971543 -13.047308 -16.603968 -12.499275 -13.58883 0.78540754 -14.172949 20.858425 32.373325 -8.131444 21.424147 10.865415 11.556992 -14.463812 24.057604 -0.5654335 -26.881227 6.6536098 -1.1101334 -11.733128 -2.0880625 -19.505323 -21.985424 -2.7621167 19.43474 37.499626 -9.490128 -16.444235 -4.896552 2.9364326 -2.6424074 12.152779 28.228529 12.747753 12.273487 -0.43408734 7.2389183 5.4916744 10.319359 0.575547 0.36040577 -10.379217 -0.7453866 8.257659 2.383699 -7.1978993 -2.8934062 -4.06339 17.476034 4.107273 3.5977228 6.7984962 2.8791776 5.8009663 -8.174896 3.4086092 3.9021597 -11.003003 12.919816 -5.485824 -0.30452326 18.701616 -3.822733 4.006845 9.225161 2.0946858 14.736311 -14.31557 14.272292 4.691034 -25.593552 2.7420979 -7.9085712 -0.8843529 -23.7854 13.063431 11.614543 10.847455 -9.320112 2.941028 0.373125 21.263765 3.0274792 -5.631944 -11.991054 -8.63199 15.962076 -3.4538333 0.124382615 -1.3063056 14.975849 8.427194 -2.668829 3.431479 4.754326 0.13570693 -3.0938098 2.0627048 12.271761 -5.149838 -5.5639763 -3.539369 -4.6231923 10.28817 -7.269158 0.19242904 10.387309 10.317048 -6.908627 -0.32142803 -27.065077 -18.622091 -2.9049752 -4.8718967 -12.685822 16.712519 8.663281 17.45597 14.219849 -6.370848 22.43636 0.23575515 9.072301 -27.010733 15.88106 13.605357 -6.329424 17.779493 3.6367571 -8.764405 -20.086956 10.063478 9.012693 -7.437905 -2.7306561 -1.0857568 26.145044 15.035762 -6.0355334 -0.0074800923 3.942704 10.428268 15.73759 -41.61913 -13.621221 11.965892 -9.657168 -6.4289093 -12.097207 -5.160387 -17.689453 15.358829 11.473089 -8.857289 -11.467786 14.973591 22.528692 -9.513739 -14.32431 15.600522 2.953816 -10.810961 7.2352104 5.419341 8.148828 27.176704 -13.274412 -2.3809946 2.1552854 28.80912 -3.6445813 12.715944 -6.502478 -1.1212764 20.316277 12.944383 -5.2274203 -1.8389716 9.855252 -5.8343163 -17.17056 -3.2511184 1.2480147 0.8221074 -19.68608 3.6320832 -6.0827527 0.37574145 7.2976027 13.834477 12.413612 -8.96058 20.590624 17.183441 21.358675 -12.753418 13.302558 10.570675 7.8827844 5.981667 1.4635164 3.5364962 -8.661617 -5.8053865 4.6632066 -12.96304 12.976731 -7.8741546 -0.32444668 9.905542 10.638546 -5.2893686 10.774212 -2.252562 2.7270145 -5.9342613 8.205527 5.2390327 5.5628805 12.28121 -11.40915 2.6447277 -14.711214 10.773179 -4.8139052 4.8681583 4.783804 10.906881 4.7998877 14.112186 3.026236 -8.43672 1.5171177 -8.068334 -5.887513 -12.637905 -11.800947 -20.497856 -6.0562525 5.4003844 3.0157948 -10.480809 -3.2478204 16.454967 -7.755151 1.4461559 -10.8075285 10.792284 3.9357452 10.320715 6.073625 3.7751508 -2.1715355 -8.112449 8.27952 0.27279603 -5.758351 -6.1202035 -0.026130363 -5.5885906 -13.069757 -5.653514 -6.173867 11.4226675 18.054913 4.9962444 10.765726 -3.9090507 -7.003761 -10.657521 4.366991 7.7298894 -6.719808 5.3012753 -4.3104715 16.92887 5.7748322 -1.240568 -25.15647 22.663576 -15.392114 2.618618 4.1795354 4.8485684 -2.7773361 -0.04504253 10.739772 15.841399 12.141594 7.574533 4.326053 -1.4691253 -5.9240823 -7.426112 -2.7884922 12.826595 7.929497 4.64732	2',2'-dihydroxy-2-oxospirilloxanthin is a carotenoid ether that is spirilloxanthin carrying an oxo group at position 2 as well as two hydroxy group, both at position 2'. It is a carotenoid ether, a carotenone, a carotenol and a ketone hydrate. It derives from a spirilloxanthin.
231285	0.8803209 1.6779077 -0.27546528 -3.5761538 -1.4078783 -4.369895 -2.5559428 0.5136748 -4.0878215 2.1435876 3.682007 -6.0000706 1.4843715 -2.4029663 -1.9718642 -3.0124915 -0.34880048 -1.9281106 -4.7629366 2.055827 -3.9629264 -2.5209403 -0.25422418 -4.138523 -1.9501188 0.91537964 2.022202 3.7509873 -2.4428473 -3.5790262 0.42229807 -3.8155422 -2.4264357 4.658947 3.162402 1.7789973 -1.963286 2.881059 1.2160425 4.5382648 -1.7842951 -0.3748377 -1.8604072 -1.542806 -4.405388 -1.6386833 -0.5095458 0.8733039 -1.0922152 4.5222163 3.4123473 1.490041 0.3598801 3.0586255 1.3094969 0.25011247 2.1113658 0.013817463 -1.7497896 -2.3928626 -0.59652704 -3.8232865 2.8029234 4.252914 -1.3104724 1.8765653 3.667428 2.0414193 -0.40395445 0.8095139 -0.3396797 3.131989 -5.5329366 -1.4106038 -1.4865626 -0.480921 -2.4973376 0.46235377 1.1523782 3.862567 -2.9434392 -0.5265432 -2.7312856 5.250917 3.2738986 -2.7421472 0.11126866 0.7642865 4.68118 -0.055253536 -0.620446 0.9665907 -1.5297619 2.059647 -1.2641907 2.5326245 0.55036765 1.0953383 -1.7133019 0.53753316 2.4986608 0.11358857 -2.1363916 -1.0582844 -0.47042832 -1.305391 -0.91655606 0.1584448 -1.819383 3.610091 -1.9045452 -3.4278905 -4.9822984 0.042594954 1.5178739 0.14319433 1.8765454 4.1240454 1.6618918 3.0681636 2.0421727 -0.4928776 -1.9401048 0.18285276 1.893209 -3.8093371 5.7656574 4.625097 0.8058768 1.401996 6.669674 -0.8748077 -4.5039783 4.7033777 2.5594823 -1.314389 -0.48814076 1.0045176 6.3968825 0.3431096 -1.728673 -2.1694512 -1.6569324 1.9817632 3.5768716 -5.717575 -0.96037674 2.275448 -2.1124513 0.339496 -1.4662961 -0.42435473 -3.8601503 1.2707846 0.8345794 -1.5411689 2.6352813 2.5296268 3.6599886 -2.4250317 -4.7197213 -0.35149404 -1.3018208 -4.0515623 1.906699 -2.0422277 5.350097 3.4765031 -3.8909175 -0.47021806 -2.217896 4.8297386 0.8663502 1.9748614 -1.5547328 -1.9775262 4.984405 5.551954 -4.2740526 -7.490995 2.2159956 0.15852411 -2.344993 1.7152321 3.3952036 0.1865015 -3.0747347 1.1485834 2.3623407 3.7212129 3.357233 3.7136817 0.56966877 -1.6168745 -0.18672459 -0.49142128 3.5611055 1.877784 1.1041384 -0.3137049 -1.548577 -1.5583155 1.4451896 3.5647712 -1.6185653 -1.5932984 2.276127 1.7146566 2.4222238 2.4809163 0.8770206 -0.5157326 1.7158474 -0.5579205 2.1309228 2.505083 -3.1719658 -1.1999345 1.1302513 0.25961047 -0.32703584 0.63186246 -2.9757771 1.9498799 -6.463799 1.8300676 -1.4870673 0.8568826 -3.9889636 3.1404903 0.4953118 1.9818184 -3.489637 -2.699736 3.4039469 2.568919 3.357003 -1.8234453 -0.758041 -0.86033833 0.23481032 2.8098667 2.3408535 -0.851383 0.111359075 -1.6951813 0.44396743 -1.0348312 -2.8352797 0.3753035 3.15231 0.9139442 -1.3628806 1.7035733 -1.0344224 0.83738625 2.1722493 -0.16649611 0.452234 -0.5041905 1.2188847 -2.2225063 -1.4898013 -1.1790477 2.0915568 1.6498624 1.5668508 2.1673388 4.008373 -1.3690805 -0.20596579 -2.3485084 0.9919415 0.50123507 2.1434882 -1.6688485 0.06803388 0.73973346 1.154709 -0.8442399 -2.873279 0.5038248 -0.2397372 2.1442614 3.8800712 0.8318393 0.8571638 0.24597716 1.1927806 -1.2860633 5.7055387 0.012858257 2.1110485 -3.7056127 -1.2786208 -4.950479 -0.027358234 0.7203552 0.32703337 2.9125583	Capuride is an N-acylurea in which the acyl substituent is 2-ethyl-3-methylpentanoyl. A monoureide sedative, it has a duration of hypnotic effect similar to that of the short-acting barbiturates. It has a role as a sedative.
131708343	1.5303006 5.5787663 -0.9943512 -4.466637 -2.8003643 -5.104697 -4.390402 -0.3603222 -6.46674 3.9601033 7.3871713 -7.91323 1.3231775 2.8407903 -0.7399839 -2.0289104 3.3488917 0.8230255 -8.348463 4.4998627 -5.8947773 -5.5158825 -1.9692264 -5.69009 -4.5227966 3.877837 2.0480814 9.122948 -1.4200721 -5.2592754 1.3401005 -5.414413 -2.3337855 6.3229547 8.273639 3.8918684 -2.3469477 5.1413927 -0.8059827 5.497328 -2.7917423 -3.1997044 0.03923855 -1.9008867 -5.7868133 -1.7607228 1.0987812 0.22928159 -1.6719024 6.9095397 6.101566 1.9526188 2.9314446 3.8772783 3.4224625 0.63269246 1.358808 1.5542434 -1.8933566 -2.6663659 -0.547233 -6.3059793 1.0840703 8.585208 -0.35144424 0.34603724 5.263216 4.0466046 2.5175889 -4.0100026 -0.7590626 2.1772656 -4.495692 -2.172698 1.418608 -1.7045145 -4.0327926 6.129487 2.0994575 3.9042666 -4.0628676 -2.103203 -0.67963284 7.626461 3.8706102 -2.819381 -0.48969927 -0.60245365 9.71013 -6.134741 1.9468343 1.5976051 1.4074912 0.7799175 -2.8789945 4.1304092 -1.3842435 2.2308648 -1.7889156 -0.69264257 1.8363574 -2.2693448 -5.81708 -1.5697889 1.1066798 0.49152732 -3.449757 -1.5083069 -2.2319283 7.6257663 -5.1198964 -4.168504 -6.8555083 -1.3635293 2.0826 -0.6377056 -1.0204293 5.264684 4.395831 5.8014436 5.369672 0.7156728 -2.6866748 -1.3161975 6.8836308 -10.693536 10.726124 9.151175 -2.4755545 5.853218 8.841853 -1.2944733 -6.717797 4.8910427 7.3453755 -0.07909699 3.7227223 2.2766533 10.817939 3.6892195 -2.156082 -2.3373387 -0.39821416 5.451299 6.015485 -7.7727995 -2.090694 5.7235966 -4.2451706 -0.64184785 -1.1520603 -1.0297203 -9.260047 0.9861328 -0.8018045 -1.8452991 5.3557005 3.6507635 9.126983 -5.119434 -9.469423 2.878301 -4.3807073 -5.952976 2.098238 -3.8543518 7.375132 5.909661 -5.6318665 0.9385779 -1.8025159 6.607628 1.26906 2.8065503 -2.2185087 -1.8840208 6.675768 7.9836693 -6.0764914 -4.90166 2.5721538 1.7736328 -5.712254 2.537265 6.759288 -0.106720135 -2.635012 1.6223631 3.2643497 5.3842826 3.818541 6.4165936 3.1543298 -2.8339236 0.43259597 1.9504017 5.2692323 3.11021 2.287248 0.527984 -0.39006498 -1.1139184 3.0511608 4.777292 0.80033857 -0.8437779 3.2323053 -0.42682052 1.0822992 2.1530106 1.4650502 -0.4604155 4.030884 -3.5437555 3.933814 1.9002533 -3.1541207 -5.1961317 0.69764584 -1.1097938 0.5222436 1.6691165 -5.25752 3.8044152 -9.079498 0.4174037 -3.710281 0.46077132 -6.363773 1.3477575 2.954787 -0.072985806 -2.756748 -3.8724144 3.0806997 2.189588 5.9100966 -1.1720175 -3.807751 -2.5382466 -2.379132 -0.85525244 -0.52261394 -0.17429316 0.29264843 -1.6752838 -0.49634528 -0.17788744 -4.055212 1.9293971 8.043534 2.5386374 -2.7991092 2.3912747 0.34545118 -1.1683995 7.2505875 -1.2515614 -2.7764208 -1.9923469 0.5825387 -4.4890485 -4.242935 -0.34308046 -0.9221631 0.7249532 3.0245566 -0.9712356 7.034803 -2.3626819 -2.3286874 -2.5446024 -0.25325075 1.842931 4.040217 1.725352 -0.99624515 -0.5639893 1.1122797 -4.38511 -7.075522 2.0784683 0.0520915 3.7969518 6.159274 0.38744944 -1.1807048 -1.3053702 5.7999883 1.6572601 4.983616 -2.5306284 7.3004913 -3.6260827 -0.7388033 -7.023158 1.5057703 -1.4361882 0.9798216 4.0832634	N-[(3R)-jasmonyl]-L-isoleucine is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-jasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative and a fatty amide. It is a conjugate acid of a N-[(3R)-jasmonyl]-L-isoleucinate.
129011055	-4.9603877 7.5841713 0.72825664 -1.5242476 2.9659946 -21.205753 1.2926986 0.55650735 9.2601795 6.5663533 3.5857208 -4.696304 -11.644736 10.984972 6.5772247 -1.8918082 8.2596035 -9.3516655 -32.27352 12.929876 -10.243688 -20.16598 -12.05594 -6.1391153 -12.485603 4.0830026 0.9707232 10.880014 1.2129848 -9.219717 4.2256746 -3.1371672 1.3501854 12.570463 24.449474 3.5157046 -6.608753 15.899796 -0.7053245 1.5017948 -11.4914255 1.3741444 -3.243845 -0.52936506 -5.1896553 -3.62617 -0.7042106 4.671501 0.89932597 25.802528 9.635708 -3.7960534 14.487691 -0.61300266 18.900543 1.3964124 -5.942839 11.143114 -6.4595914 -1.7209569 3.5226781 -7.5870905 2.718191 10.985954 -6.9804263 1.7646714 5.997871 7.5032234 2.5285933 -10.960652 -0.15847859 4.6123433 -16.969852 7.502556 -2.0499592 -6.6159935 -22.553934 14.737621 1.2586656 9.09167 -19.087963 -7.390607 -3.9242995 6.8038096 7.299241 -5.2188478 6.192797 -0.37992048 12.951626 -5.194464 -5.1894145 3.6449225 0.7847657 4.5100083 -5.4926825 -5.4044147 7.497118 1.283112 5.5895534 -2.1161783 13.668412 -2.353373 -13.985346 -0.5095175 10.081109 6.4768405 -0.9326674 -4.0294356 1.5207973 7.9316597 -13.558819 7.098067 -1.3416039 -2.251551 16.133154 -11.470644 -2.7629597 8.239993 12.598915 9.257447 13.193189 5.946723 -12.063061 -5.281312 9.382601 -29.387297 24.676394 8.135357 -16.781738 9.649536 3.815545 0.68133605 -16.664055 23.446173 23.241735 4.2976565 5.422159 -5.3424363 19.460814 18.181976 -8.078436 -1.2749568 1.2953322 6.2429905 24.209864 -9.987316 -10.454901 23.635128 -18.971296 0.4261017 11.03664 5.641826 -10.1774845 6.617281 -3.0065475 6.225733 21.936087 10.566462 24.662096 -8.164686 -23.669565 3.961365 -10.996415 0.268938 10.516266 -1.8534762 30.467012 14.78403 -15.437889 -1.4824599 11.99106 17.42846 6.1304626 -1.1688557 -3.908584 -2.7136667 15.855602 13.90304 -7.7118554 -8.592448 -11.623251 2.0878568 -11.741796 -1.2518656 2.3314767 -4.864344 -0.4348163 -8.102421 5.6265435 0.22813053 8.683144 8.923891 4.0476065 7.3049335 1.9634368 6.2460685 1.848526 1.0333481 5.663268 3.5750816 -2.2141962 -3.2134948 8.9033375 18.650505 6.2842183 -0.96966803 -3.6334076 3.1262288 -0.33805746 6.9634247 -0.85236835 -4.9682336 -5.9785933 -9.178918 -6.9893155 8.625667 0.3895941 0.03209138 3.7423317 -7.182122 -3.2646484 1.2687631 -1.643666 10.761944 -8.549707 -9.785663 -13.487935 2.511454 2.8179598 6.9141273 -2.0345142 3.5206919 0.7670926 0.32227337 -3.226501 1.7670588 13.060039 -3.1380389 -17.041885 -6.937481 -4.6583157 -0.7082846 0.9604484 -4.3213134 11.064869 4.5915256 3.1345556 -8.545261 -3.3709316 -2.6424866 5.6018353 2.9812617 -4.4876127 9.991553 6.675374 6.909026 3.3716693 -19.43551 -5.7319427 6.488318 -9.233802 -4.9753375 -1.4869268 -6.380172 4.2805395 -4.246233 9.225627 5.748163 14.409674 -0.56710446 -0.8037465 -3.6709745 3.0922234 -0.6612169 14.501783 13.846583 -1.6587447 -6.6101904 10.914341 7.54066 -4.986748 -5.3232102 0.92315495 4.062901 12.570819 -9.277763 -6.011552 -4.936727 14.435682 5.2625785 5.5448713 -7.993611 19.282446 -3.773137 3.4404144 -17.000841 -4.033536 -4.089982 6.752064 4.8016047	Alpha-D-Rhap4[CH2]5NH2-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoOMe is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a trisaccharide derivative.
244872	1.4491618 3.159028 0.19165868 -7.5882373 1.4432397 -5.659997 -1.1740803 7.157456 -5.104947 2.9504552 3.3181994 -9.271014 0.71938145 -4.239842 -2.3449655 -5.0702605 -1.2621307 5.660151 -9.117486 -0.23156883 -5.228375 -4.2058086 -0.26762658 -14.790822 -1.8683342 8.898 0.94970304 8.2219095 -6.4948997 -5.767046 -0.09794611 -4.8863096 1.2382644 7.3263183 5.4736686 6.877179 -5.885453 15.9729805 -1.9135625 9.419273 -3.796558 -8.253029 -0.17805608 -1.6782731 -11.821648 -0.18055451 -3.309294 3.7296062 -1.4728198 7.013322 6.875238 4.205966 5.972743 7.506076 4.9565787 -7.1455483 1.2843142 -1.6721319 1.8774592 -3.26723 -1.5050352 -11.7783 1.1886971 12.88525 5.046667 0.34354824 -0.8174252 -0.5312745 3.6865983 -2.2066624 0.8392217 -0.98606634 -4.247464 6.311241 -2.2419875 -1.3568586 -0.94976246 5.0960226 1.2329481 1.6707485 -7.225576 -4.088529 0.09758735 7.278147 2.7400515 -0.85510075 2.0016987 4.3259354 11.21032 -5.971959 2.0674012 7.904099 6.2668977 0.008571684 1.1693761 -1.8300983 1.291363 -1.4494543 4.268218 7.7600503 5.328007 4.389533 -6.0326767 -1.7172968 -9.599315 5.882825 0.7995175 1.8772125 4.2757406 9.2726755 -4.223148 7.3444085 -8.2828455 -1.7776812 0.66629803 -1.8172022 0.21322745 4.3361635 5.028796 10.884186 10.975555 4.524626 -8.514071 -1.2143974 3.1695726 -13.83035 6.6947117 10.515802 1.0335813 5.117159 11.7181425 -7.6014514 -3.7674081 3.3258355 7.0322204 -2.6607738 5.2390265 3.425825 15.976204 -1.3822149 -7.445314 1.743896 0.90787125 6.307148 12.17867 -16.771149 -7.088864 11.595397 -8.604337 2.0605075 4.177672 -1.219611 -7.5863147 2.9813502 -5.826193 4.6775446 7.9324174 11.41392 15.880497 -0.1859721 -11.84314 2.4143965 -6.0126367 -7.7059817 7.198196 0.2586106 7.6380253 10.415784 -4.868405 7.5948076 4.1066446 7.6894345 -0.34672412 0.9074827 -2.4757733 -0.94629866 15.14504 5.4941564 -13.640865 -13.466285 2.618957 -0.18780771 -6.086632 2.161052 8.616294 5.890739 -3.6580584 0.54131067 5.5210857 10.330895 4.847143 12.982498 -2.987079 -1.2457086 -2.2635148 2.0332978 1.8324611 8.306152 6.4673743 0.6379663 -9.721764 -0.78278655 3.6432984 5.023517 0.6338401 -9.758417 1.9421787 0.9027909 0.7345084 1.0392987 -3.6249912 0.3463668 5.595525 -10.762868 3.1320984 -2.74468 -9.836763 -2.6968198 10.429018 -3.7207544 -3.8301458 6.9677033 -6.880522 6.1723633 -19.4208 2.3120716 -4.832049 2.3255823 -7.9105506 8.539672 -0.5654271 1.808126 -7.58808 -4.5980773 -0.19251136 1.2295673 12.207252 1.2192147 -4.802325 1.7148477 -1.1012154 -3.917078 1.9610801 -1.7767683 3.2191496 1.6755993 3.3553739 -2.9449024 -5.150406 6.800389 7.7711277 -1.6984982 -3.019101 2.520067 0.7162917 -2.9246032 7.4345045 -8.554576 -7.6454315 -5.6820226 1.1835796 -7.8223166 -0.12874267 -4.0637465 4.267335 -0.38329592 1.3548052 -8.587182 7.5428815 -4.391356 -7.181993 -2.7664864 3.5934799 4.297272 0.13651755 11.753454 -5.8587255 -5.1531615 5.319184 -5.4800572 -7.026838 -0.97269404 -1.4142662 -4.4745913 8.332186 2.9688704 1.5457033 0.26554874 7.6021576 5.5142174 10.328638 0.9727079 6.104392 0.42032227 2.8856182 -8.130488 7.1276183 -1.3861878 7.1819773 6.599933	Docosanedioic acid is an alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane.
5706736	7.9113955 10.458728 0.2636699 -13.584767 6.0011773 -10.315475 -12.830292 14.371921 -15.814084 11.217882 20.818748 -23.90759 3.9203043 6.101974 3.3889751 -13.326454 3.0898542 12.433529 -21.807665 -0.32489938 -10.577411 -8.912234 -1.419867 -26.164902 -3.1036885 13.836646 0.31647056 22.800556 -14.19749 -17.601309 0.49121594 -9.130828 -2.653909 11.082419 12.130786 14.551746 -6.7051616 25.867062 -7.047405 10.943955 -6.0244493 -15.46371 9.538418 -8.360739 -19.239773 0.091124535 1.1905513 1.4638916 -0.17551206 7.109746 17.21389 5.4628305 13.2555 12.796207 -0.9146873 -12.09776 -1.893731 -5.1681657 -0.32805145 -5.879632 0.31067726 -17.763515 -3.6694224 24.7967 10.7409725 1.5043874 -4.465675 -2.2477996 0.3074999 -5.278026 0.12665105 -9.797829 -10.003717 9.337906 -2.3032753 -2.1570623 -1.2199924 18.70559 9.307514 11.701494 -4.7976084 -3.6138985 0.93607765 18.48384 -0.40994042 0.16257676 3.8231883 -1.445451 28.172264 -12.759667 6.3296967 7.7185745 10.061054 -4.5582476 4.1845903 2.635147 0.40658033 2.360069 0.26632237 17.00835 4.1178555 1.6816018 -11.581217 3.7259064 -15.78783 17.001871 5.2286434 -2.7382748 8.465633 19.382061 -12.250604 12.966303 -19.284914 -11.738734 7.5749598 -3.647295 -0.64462864 7.101811 10.141027 28.467224 24.491186 5.569793 -13.437174 0.7854574 16.219275 -36.070587 16.875946 19.33516 6.3898344 14.769846 24.76988 -17.255394 -12.168765 6.541336 17.460382 -1.114094 7.3285728 2.16389 23.320288 6.6233745 -17.434471 6.2909164 5.135067 8.2290945 27.441412 -30.697699 -18.203024 21.93647 -16.407797 0.70572114 12.223318 -9.296539 -19.832115 7.131208 -9.3770485 2.2755804 5.9444165 18.148512 28.685522 -5.9724655 -12.214828 6.2519836 -15.43536 -14.5261 16.406355 5.54861 18.186876 21.544598 -9.790953 9.080241 9.5894375 18.080063 -0.17059536 3.1179113 -3.159229 -2.8658926 24.1082 7.473736 -29.446789 -20.662926 7.808109 4.9029036 -14.53338 -4.119111 14.71862 9.239732 -15.499024 6.8814206 5.1990123 15.124788 13.910496 21.132547 -6.770842 -3.5048592 -0.43573245 0.62991464 4.843168 10.095001 12.153295 4.478129 -5.9447937 -10.574176 6.3835335 7.7113094 3.3189564 -11.424263 4.5017557 -6.7026515 6.815209 0.28298658 -10.297102 7.3373337 12.812427 -16.472736 6.2015047 -5.081499 -12.348374 -2.9665353 11.711987 -8.724785 -0.49412516 1.6272275 -16.75216 1.9941002 -35.43737 2.7313364 -4.4712725 -4.5046287 -5.128333 13.846712 2.473938 13.201686 -3.9937642 -10.505014 -1.2757733 -2.3994982 16.350176 -0.064985976 -8.996485 -4.329753 -4.5853696 -13.474792 -0.84705 -2.555035 0.6357753 9.107462 11.653259 -1.9674773 -12.5978155 16.075382 11.550986 6.4484906 2.6116407 -0.47181183 -1.197457 -5.976805 12.88678 -12.801393 -15.287169 -17.86581 2.6308997 -12.229061 -10.3266735 -4.603652 3.1217406 -1.10182 3.008109 -10.450176 16.018408 -1.6478298 -5.458531 -13.306641 1.925938 17.905922 4.6214666 16.94645 -5.3709884 5.261363 13.417632 -11.727836 -19.646875 -7.483822 -10.588135 0.6549448 18.269188 7.753519 4.892177 0.6642124 17.909332 14.233366 17.687145 8.978592 17.704712 1.2035966 8.497394 -16.24986 11.721246 1.111216 10.651377 13.455657	DilC18(3)(1+) is the cationic form of a C3 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has a role as a fluorochrome. It is a Cy5 dye and an indolium ion.
8028	2.6215477 1.4029715 -0.119006574 -0.2716503 0.023070872 1.3041816 -3.0752177 0.6274095 -2.0101295 1.1192148 2.4462388 -0.8933419 -1.8360047 1.7921665 -0.872215 0.38217503 2.305563 0.63188565 0.70705545 1.4384019 -1.7075578 0.59384656 -2.9611151 -0.33095053 -1.2709795 0.011418376 -0.020836353 2.6645224 0.3482387 0.0017890632 1.9953067 -0.061645642 0.039305583 1.6196111 2.8354404 -1.1366241 0.6880124 1.1804187 -0.7094783 -1.6400188 -2.1974952 -0.4856808 2.9356098 0.5581116 -0.015837124 -0.6080213 1.3924624 -1.9091759 -0.85604525 0.13690937 1.297591 -0.47074997 0.42342138 -0.46831235 -1.0384684 1.5882614 0.45895058 1.8058422 -1.3838133 -0.03678204 2.0261543 -1.5271544 -0.7384197 2.4081678 1.089415 0.22077347 0.13992359 0.8572801 1.3142865 -1.517991 -0.8357198 -0.6822293 0.6473088 -0.6514018 0.6647151 -0.38506442 0.53098583 4.729211 1.2221899 0.59572005 -2.2108035 -1.3176347 -0.35937032 2.065536 1.4096174 -2.017362 -0.1450694 -1.3440225 4.261303 -1.4128718 -0.22902799 -0.94238096 -1.0532607 0.063716054 -2.1371644 1.3882287 -1.7327741 -0.97731656 -0.7409857 0.772285 0.5204799 -2.3524876 -1.6446527 -0.986518 1.4983934 1.433954 -0.94539803 -0.4940099 -0.1717673 1.2071189 -1.048214 0.50175655 0.9707087 0.42244548 2.693864 -1.9427445 -1.2037886 -0.10773307 1.3847809 1.8893688 -0.2795216 0.96619785 -1.0298187 -0.13013753 1.1911566 -2.092302 2.2062967 0.3574685 0.06439978 1.1639372 -0.61677027 0.87220097 -2.9628122 2.6543462 2.0113342 0.34325477 1.9005332 -0.04731898 0.31240156 1.2408501 1.1396744 0.080140546 1.3376334 1.6386917 -0.35581338 0.4350847 -1.6337403 3.35846 -0.5117618 -0.115912855 -0.8783629 0.37988043 1.0898199 0.04907159 -0.39102966 -0.52133507 -0.110228956 0.06415422 1.691563 -0.58953255 -0.94625384 -0.8950185 -2.4427109 -1.0457534 -1.0224901 -1.2322125 1.9556106 1.67189 0.10009746 -0.36542398 -1.1885196 -0.25909388 0.87494564 -1.1550366 -0.6900331 -0.08915578 -1.2727246 0.6855942 -1.4313745 0.23743035 0.44561058 0.54656404 -1.067613 1.1713252 1.2075266 0.7162418 1.0960201 -0.70177495 -0.66161144 0.52105564 2.055055 0.24267094 1.2860936 -0.0080712885 -0.9960298 0.46756303 0.41128325 -0.34507358 0.46903807 1.1940161 1.1227126 1.0410646 0.36422914 2.023523 1.0495533 1.2296802 0.66944605 0.26947504 -1.3530903 2.2095454 0.3773346 -1.3580818 -0.740342 -0.38962558 1.4727132 -0.5801942 0.38027194 -3.6409645 -2.2095308 0.7008284 1.7263718 -0.9909212 -0.9742026 -2.1968617 0.64154273 -0.74093497 -0.47084624 -0.81516516 -0.72954935 0.25435382 -2.3728616 -1.4748889 1.1778837 1.3448603 0.6017567 1.5811036 -0.559634 1.4823443 -0.66013724 -0.66987306 0.17164414 -2.2555165 -2.6629329 0.8774831 -1.3247613 -0.2350836 1.6744187 0.2895921 -2.5566206 -0.48285693 1.7555115 0.44813293 2.8469176 0.08560625 -0.39645588 1.0722542 1.0797337 -1.6828601 -0.9702209 -2.28448 -1.8372715 0.7209363 -0.9261735 1.1719506 -1.4692137 -1.3906627 -1.3996613 -0.90506387 1.81848 2.4963949 -0.5838728 -0.13318774 0.0043531246 -0.13366213 2.7659812 -1.5770828 -1.3351777 -0.88968706 -2.6378615 -1.0473124 -2.3359234 -1.154856 -1.1819263 1.1585662 0.41834193 -1.9891245 -1.0783472 -2.2424352 0.61998785 0.4872535 0.6647673 -0.40130565 1.4708596 0.31794745 0.36097217 -2.7506227 -0.5963084 -0.60894066 -1.8571966 1.8004344	Oxolane is a cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. It has a role as a polar aprotic solvent. It is a member of oxolanes, a saturated organic heteromonocyclic parent, a cyclic ether and a volatile organic compound.
17756117	-1.6464874 2.284451 -2.5139637 -1.1513191 -0.8618309 -3.6283026 -4.3523273 3.0925586 1.0804576 0.01596693 4.183801 -6.8231087 0.563472 11.249998 4.3832874 -2.5750792 4.452103 -0.36548465 -8.81993 3.745407 -3.670557 -3.6337833 0.97909474 -2.9495492 0.26484287 -0.47596493 -1.4928825 5.400771 -2.713813 -3.7168117 -0.8890171 -0.8286986 3.901309 4.1371565 1.2821958 4.476516 0.5228405 2.2025344 0.5531696 -0.6986528 0.92841685 1.609415 -0.7921914 -6.2266374 2.1016724 -0.70268667 6.6514506 -2.4464765 2.5614421 4.50598 4.3770843 -2.0404267 1.5607842 3.6735854 -0.6505945 -0.5617687 -3.289209 -4.7602453 -2.9267986 0.2649641 -2.1020708 -0.6897854 -1.3349824 0.35990044 -1.8615432 0.21638829 -0.51486564 4.0204034 -0.03553256 0.8006606 2.9234366 -0.38469195 -1.368758 -1.9060208 -2.621139 -1.9295743 -4.792299 7.096047 6.8272824 6.8094835 1.7182478 -2.846631 2.3920562 1.3412906 -0.5701576 0.34204474 0.06655879 -1.1337037 5.3869147 -4.274674 -2.6687636 -2.9838662 -0.6879405 -0.37119085 1.4803907 1.4982038 1.1405789 1.3308638 -3.3354487 1.2237296 -3.3283005 -6.464076 -4.4676695 -0.36170536 3.459459 0.39822286 1.8001035 -4.1654305 1.6644719 -0.1653806 -3.2969978 -0.5821347 -2.0258243 -1.4102154 6.032565 -2.7962298 1.8995042 -1.3548347 2.1295285 6.4044137 3.6499295 -0.28913033 -4.4100013 -3.5822377 5.562861 -5.408586 5.130074 3.013262 -1.7164667 2.4550192 3.209927 0.7003556 -6.36295 0.6594957 7.9717536 3.4606745 -0.7513689 -2.9575984 2.653596 8.921785 -2.986085 -3.3857145 -2.2312615 4.0619535 8.053114 -3.2643704 -0.55474025 1.1521162 -5.020695 -0.19668311 4.762685 -1.3853344 -12.69707 0.943205 -1.8843031 -0.71651924 3.7447896 0.5940513 -0.19305414 -7.075571 -0.435108 0.8738284 -2.9375482 -3.4005275 7.115313 -3.081457 5.1855617 3.4052784 -1.1693795 -2.1153135 -0.7276801 0.72214097 4.0911226 -2.3893158 1.6805856 -1.3423955 3.275096 1.3598194 -0.69930154 2.4692605 4.123969 -0.61846 -4.383998 -1.7103136 2.6702902 -2.186837 -5.734303 4.1477003 0.3475067 -0.13805883 5.4263725 -0.7683573 -0.7685951 -0.058308184 -4.341119 -1.9918206 1.1986306 -2.512612 -2.182563 -2.297808 1.0148202 -5.628953 1.0010575 1.9447054 -2.025889 2.0124094 -0.4770361 -3.0443697 3.9729342 2.1699228 -1.267288 5.960282 0.5570525 1.4776335 4.0180774 0.96564794 0.48929876 4.7113943 -2.9514818 -2.257933 0.27815878 -6.9961653 -5.469327 -3.538893 -4.2151613 -0.8739613 6.2702703 -4.218276 2.642371 -5.6330757 2.380254 7.8771405 2.9447823 -2.8363478 -2.6933908 -1.2331619 -0.41342294 1.5607767 1.8279353 -0.96687657 1.9855133 -5.799971 -4.293122 -0.06142617 0.26024476 -1.9537385 4.3721676 0.9202684 -2.877705 1.0532582 1.658361 4.1266866 4.0114603 -0.49972212 -3.6139185 0.10856904 2.554403 -2.5222864 1.4740847 -6.6142445 0.7122108 -2.8438323 -4.649237 4.6610856 -7.537067 1.7430338 -1.5555338 -0.96347773 -0.25510794 3.6291122 2.7722294 -2.256411 -0.21505952 7.1236916 6.799108 -2.952572 4.153618 4.7692776 1.8640105 -1.8595488 -6.5865884 -4.821405 -3.4414132 6.032285 3.819872 -3.4942718 0.85421777 0.30017778 5.7827387 0.5687459 -0.31813848 0.8261508 6.183648 -3.3184545 1.5948889 -2.8924685 0.18517718 0.10422233 0.33588508 2.3797786	Cassiarin A is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinoline substituted by a hydroxy group at position 8 and methyl groups at positions 2 and 5. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, a member of isoquinolines, a member of phenols, a cyclic ether and an organic heterotricyclic compound.
25203408	-0.15394783 0.5116299 1.7878002 -2.0162754 -0.561641 -6.009682 -0.7150924 1.8729961 -1.3190998 2.5671172 5.2772117 -3.36865 -0.57632065 -0.83690524 0.44821703 -3.4479985 -3.6949644 -0.2042549 -3.7144537 1.8566309 -5.991713 -3.0570927 -3.4126155 -3.510462 -0.11421211 1.694977 1.3685071 1.4257218 -2.7865279 -2.4923158 -2.5128682 -3.753218 -0.77396655 3.8627245 1.6882174 1.9389622 -2.0099561 2.587158 0.70780647 2.7557013 -1.2953517 -3.5602818 1.3672576 2.8741696 -2.9494965 1.700192 2.9452522 -0.9806874 -3.784217 2.4740522 4.6974735 0.6162068 3.442337 3.0499487 0.9650238 0.8759829 0.22219065 -0.14152975 -2.0622044 -0.63940567 0.70874596 -1.365589 0.017593328 0.8507915 -3.829896 1.6923102 1.3893042 0.27903834 0.13865559 -0.008584887 1.7201401 0.5588635 -1.43612 -1.591724 -3.3708909 -1.4630725 -3.2633705 0.15820399 0.8676145 3.736408 -1.0085043 -2.0487301 -1.2103236 1.2471544 0.77831215 -1.9050376 -1.4255297 3.7954962 -0.20554577 2.6370227 -0.41470015 1.2951167 -2.469743 1.473583 -2.8296416 1.0702561 2.9003284 -1.5975367 -2.2090435 0.8632058 -0.8667324 1.422548 -2.5876017 0.2828788 -0.88152665 -1.249474 -0.89471906 -1.5609713 0.053195786 1.3090026 -4.2668853 -1.6163847 -0.6035322 -0.336201 1.4391562 0.6775112 1.1951559 -0.19033805 1.2480545 3.4431715 3.708142 -1.0031006 -3.3081646 -3.1361837 1.2528019 -2.0140722 4.9426656 1.8446304 0.31077147 0.052513152 3.44314 -0.5395353 -1.3639873 2.1077108 0.61366296 -0.021329325 2.7301633 -1.9051554 3.3659742 0.5461943 -1.5431547 -0.03137301 1.8703706 2.989427 5.914026 -0.91538227 -0.4540819 3.5519083 -0.02834212 -0.020993307 1.2827605 -0.16786689 -1.4561989 -2.5531776 1.1434798 -0.13909256 1.7481587 -0.08461134 0.9141613 0.37487203 -2.6687393 1.7079791 -1.5610313 -0.92175066 0.9186014 -4.905118 3.135546 1.1588697 -3.6372359 1.3356466 0.9607107 1.6990333 1.2069058 -1.2013413 0.7880687 -0.40703112 5.3579917 2.811407 -0.35282028 -4.0810685 2.5275466 3.219029 -2.3154788 0.43370292 0.631329 1.0680152 -2.163878 0.63904226 2.334087 2.0039 4.0359616 5.4875813 1.0381898 -0.5033513 -4.1038704 -0.43306807 1.1447244 0.99400586 0.89554036 -1.0106077 -3.6586494 -3.3866313 2.7196903 3.7201624 0.09061343 0.8166528 1.2005332 0.36910355 2.4316454 2.786402 -2.5249066 0.31682584 -0.9301137 0.9059509 2.1802342 0.451953 -2.0747664 -1.2390554 -0.51593554 0.36643445 -0.5238005 1.3108954 -2.3338876 1.436507 -3.681667 -2.2955875 0.1774667 -0.14700443 -1.3296698 2.3777983 -0.15560357 4.6371193 -1.6702579 -0.03327699 2.1282318 -0.37220198 2.5031927 -0.57831216 -0.78698933 0.18170191 2.716293 -0.81405836 -1.1744087 -1.5689554 0.0829556 -0.8597605 1.9045118 0.40112385 -3.4967766 1.1473069 2.0659466 2.2934005 1.1647155 1.660839 -2.3864646 -0.44030452 2.3108087 -4.252871 1.9375278 -0.8439699 2.2637258 -2.1730092 1.2767494 0.0139403045 0.9224927 -0.2492272 2.687929 2.1129646 4.7485676 1.3430282 -0.05886183 -0.23350662 2.5661104 5.6777563 5.4745507 -0.65122485 2.5561078 -0.16487023 -0.37501886 -2.710779 -2.1823978 -1.5710801 -3.408305 1.1832561 5.6406956 -1.2694213 1.4862046 0.544485 3.9653752 1.091412 8.261718 0.27253056 2.621718 -2.577084 -0.0059591085 -2.3041143 -1.4338435 0.9878008 5.102813 0.36365914	S-sulfo-L-cysteinate(1-) is an alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine; major species ar pH 7.3. It is a conjugate base of a S-sulfo-L-cysteine.
639636	4.2549853 2.8937519 -1.7254102 -3.5616295 -3.2254632 0.028870873 -4.9779577 1.6202059 -0.14361936 7.216473 7.0474977 -7.2763715 -0.10158445 9.417066 3.2693775 -1.7610308 8.977742 -1.3506665 -7.1218567 0.37309194 -0.92408544 -7.8060837 -6.0519094 -1.9343693 -5.2675962 3.4017763 0.82219744 13.0519085 -1.9896665 -6.766445 1.1182745 0.7415874 -0.9495355 4.419103 8.735095 0.4587149 -1.6371249 3.317298 -3.177443 -0.65534985 -1.966256 1.4965261 9.870899 -4.2283373 -3.6288307 -0.44879377 0.5556964 0.107827075 -0.22368546 4.2792196 4.2269087 -5.3197474 4.520814 1.7431713 2.1110098 4.7550325 -1.1155943 3.5771267 -0.7441869 -1.6625605 6.554071 -5.573673 -2.3583207 9.862229 -3.0416024 -2.6408935 1.210354 2.8277736 2.5038853 -2.9820108 -1.6736988 1.6442995 -6.7072268 -1.7488618 2.340102 -2.66126 -0.7330029 7.0624495 3.251743 1.7758372 -2.7020302 -0.93760777 -0.53570855 6.124946 2.0931032 -1.5363737 2.5362384 -4.7948494 9.065378 -3.8507168 1.3266816 0.8604254 0.8100976 1.4322329 0.14323205 3.7788105 0.8814646 3.19285 -3.4468067 -1.4204276 1.0484911 -8.112927 -5.4558005 0.38070244 1.8395934 4.815479 -3.5063615 -6.080431 0.18442473 6.056815 -4.953621 4.6674423 -2.1808507 -2.5158463 3.8742378 -4.7188745 -0.09275612 -1.379565 4.1633043 8.939423 4.158427 3.0124512 0.43757474 0.0610103 5.3866396 -10.503736 7.6625485 2.052909 -1.5093889 7.5629277 2.2409358 0.14658806 -7.9730067 2.7361686 7.208234 3.0848362 1.8920989 3.4090552 10.268051 7.794144 -5.668388 -0.1256415 -0.00432992 4.6960435 2.8508465 -10.342799 -5.1540885 4.345413 -6.3242936 1.3378174 -5.0308237 -1.4612828 -8.80451 2.7809281 3.631282 -1.9562347 4.3369427 6.8644767 8.61726 -5.2844815 -5.838309 2.6476257 -4.280498 -5.0796223 -4.941441 1.1293153 4.6754613 4.5288377 -4.9049745 -1.7063303 1.6074483 6.179063 -0.54127777 1.7394909 -4.013727 -2.6789227 -0.05398497 7.102355 -2.093347 -0.35453874 -2.2207417 2.7288802 -6.0378675 -1.0910087 5.112556 -0.589963 -4.528788 1.7136025 0.6110176 2.051314 4.7832937 6.3808646 2.7297833 -3.8739514 1.9869832 0.8977288 4.304295 -1.8199608 1.762429 3.5020278 2.0414531 0.34231266 4.2983427 7.353673 0.22817832 0.7689596 3.5645335 -2.0043042 2.3486452 3.7596927 -0.96384215 0.96072423 -3.069486 -6.790927 2.7466552 -0.24245536 0.87753165 -1.6800065 2.3867364 0.11909199 4.4189095 -1.2745053 -5.284487 0.17805086 -3.6491046 -4.668417 -2.3644662 1.1371363 0.9738521 4.2020397 -0.67100656 1.1638498 1.3676336 -5.5290804 1.7366223 2.272304 4.053066 -2.2067244 -2.1401992 -8.844877 -3.5433435 1.0133382 -3.8655112 0.30138654 -4.8827615 -0.028947085 0.055431694 4.281967 -2.7384756 -1.0084771 1.7106473 2.6993458 -1.6204299 0.43216664 1.2423302 4.7907157 5.402742 -5.293087 -0.064300686 -3.1249135 -6.2356596 -1.7881491 -5.709423 -0.3055227 -3.2552915 -0.48847556 3.1461582 -0.17121719 3.724119 -2.0322158 -1.1298865 -1.0467688 -0.66667324 6.9448924 3.005133 -0.07484627 -1.002635 1.7725422 -0.1591509 -3.793701 -9.2481 0.46579242 -2.712621 -0.719168 2.03088 -4.4364324 -6.859202 0.2087052 8.565042 4.8650928 4.234556 0.8350251 8.958922 4.4139786 -3.0334544 -9.993378 2.2521632 -0.24498513 1.1063167 5.724643	(13E)-labda-7,13-dien-15-ol is a labdane diterpenoid in which the labdane skeleton has double bonds at C-7 and C-13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 atom. It is a labdane diterpenoid, a primary alcohol and a member of octahydronaphthalenes.
91828241	-15.267275 39.83505 21.212374 -2.860419 4.3609757 -109.68357 13.181907 -3.5690656 67.51423 22.985397 -3.5261517 -26.119717 -55.255943 39.55333 30.424335 -15.011669 30.666882 -48.188637 -134.42818 63.120644 -32.961327 -84.12099 -61.255238 -26.116896 -52.092655 13.531681 12.392053 34.49595 9.842449 -33.632538 13.456383 -9.583593 15.80751 48.684746 96.42941 -1.485624 -27.86987 57.619484 11.388712 -0.37815514 -61.73134 22.89122 -12.0709 5.209082 -15.99894 -1.782583 -6.2094007 37.60567 -4.227433 117.40362 39.741863 -17.93492 56.15716 6.3170676 87.394424 2.4774976 -22.808292 54.52798 -21.920815 -10.070213 23.547256 -40.322998 3.8749328 31.655796 -33.987095 -0.84947526 24.32329 23.462822 -3.0477536 -43.5165 2.7277868 24.80909 -58.550762 26.613213 0.9633445 -36.826126 -96.63485 63.649773 -5.105862 15.540242 -54.880913 -38.742653 -28.82601 16.697313 31.296045 -13.071601 49.30403 13.531494 43.52976 -20.439442 -8.58083 -1.4101095 -2.419823 18.33832 -11.193468 -28.008322 47.28127 16.245012 3.7796712 -21.528156 54.450912 -6.4711976 -75.268974 -2.2648487 52.134167 24.97345 -6.101634 4.440744 8.190201 28.198528 -41.19622 35.892017 21.89744 -10.7611065 81.459564 -52.760117 -23.346256 28.907322 58.16812 43.0775 52.401516 19.63903 -62.562775 -20.645037 36.641144 -111.99291 91.85573 43.171635 -70.608055 44.638317 -0.9326757 21.141386 -69.19711 92.79372 118.54425 26.534908 28.78828 -19.694632 83.159645 77.22779 -46.40089 -1.4275584 19.031673 22.724335 121.26937 -40.465523 -42.85798 90.17634 -70.9962 12.127132 49.24816 24.132044 -51.925682 22.289682 -1.7305759 32.507977 101.37944 55.147476 108.818855 -25.22864 -102.10021 6.8334804 -47.553814 -1.4742804 32.94561 -13.824724 155.43016 43.836334 -61.128944 -1.3514394 45.911983 63.247967 43.814247 -12.354651 -18.042206 3.2002125 69.67027 68.761154 -17.290361 -11.188063 -60.98114 13.466997 -54.85683 0.70174897 5.7375126 -21.715343 15.542001 -44.5857 19.01596 -6.0307355 35.556957 29.8612 14.315377 38.012188 6.9364266 38.807255 8.799143 4.435292 12.195517 13.572328 5.070853 -8.370868 30.871582 76.39291 30.016344 -5.2314396 -15.041186 4.1766863 -4.0934343 44.668613 11.138761 -16.741665 -43.599953 -23.679218 -30.02814 47.318527 -10.313957 1.5707672 25.168528 -33.677505 -13.130937 -6.0492764 -2.0150628 51.42192 -22.693565 -53.86562 -55.07604 17.009457 27.03757 27.012989 0.49450323 14.495155 16.572117 7.2695932 -13.562856 8.26298 61.435745 -5.0712442 -77.92903 -35.37198 -18.1811 -7.6332927 -3.0579286 -13.758263 47.344666 14.14487 9.949873 -41.09293 -13.628542 -14.082495 18.79156 18.283274 -35.62173 33.2948 36.22315 48.42668 0.07532099 -81.97331 -35.69508 22.822649 -41.655037 -33.48136 13.359891 -7.999175 12.148932 -22.863544 38.739857 30.712622 55.566113 -11.256016 5.842046 1.4187621 7.24451 4.3042393 84.586655 76.45401 -9.600791 -37.773148 40.986217 36.4542 2.558075 -17.968977 12.533675 3.6141 53.789917 -49.280975 -33.554832 -24.237486 67.85592 18.42069 25.55245 -33.43428 96.21188 -9.480026 24.735018 -81.46712 -15.20175 -22.624184 44.76659 20.574276	Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
53952360	-2.6886656 2.4411485 -1.5786172 -2.6690178 3.3721552 -7.7831364 -5.0227942 3.8573802 -4.4113755 2.656261 5.4994555 -6.115103 1.9031222 6.5161724 5.0487022 -2.634858 1.0934669 1.2505226 -8.235542 3.2487514 -5.54192 -3.0636954 0.2680921 -7.191825 2.2280254 -1.048009 -0.69163173 5.7534533 -4.827215 -1.8610017 -1.8913677 -2.0772095 2.1621041 2.77875 -1.3466196 4.1044893 1.2759727 2.3405037 -0.44171005 -0.5702872 -1.8485337 1.117001 4.047917 -2.3387778 -3.1521313 -2.6027586 7.947639 -2.8036418 -1.7663075 5.206637 4.7724986 2.5300758 3.398373 3.278482 -3.440268 0.5075079 -5.3006926 -4.2059913 -3.493144 -0.32969618 -2.2249305 -0.25083292 -1.2598943 -0.122127645 -1.8185675 1.1906631 -1.0590527 -0.52662945 -1.168818 3.1496406 1.1523781 0.69230735 0.29823837 1.8994131 -2.2637687 -3.9237103 -3.9986699 6.497855 6.1901174 6.451086 2.984638 -3.2559423 0.58192796 -0.5840784 -1.3614818 -1.2632632 0.27159652 -0.7500498 7.180062 -2.0151343 -0.14261208 -5.558071 -1.7760096 0.74796915 1.0172415 0.5176424 1.7518348 -0.8225397 -7.4296436 1.1574677 -3.1905286 -2.4681334 -6.435893 -1.2196481 4.818745 1.5206945 -0.42607588 -4.5450826 2.1250358 0.87822855 -6.047185 -3.161659 -2.9353545 -2.8815277 5.4345646 -2.7875574 5.390182 0.10473257 -0.6536724 6.731791 1.9173427 -0.22871608 -6.0529885 -3.6273587 7.8372416 -5.4935355 3.805715 5.3707857 0.83879036 1.331681 5.2011647 0.36746556 -4.7575445 0.8912652 4.4871573 2.4747086 -0.67115414 -4.415675 2.3525012 3.2493675 -3.0923405 0.044402584 0.5215606 3.1460817 10.591143 -5.291712 -1.9420482 2.2823555 -5.7953577 1.4905837 9.47483 -5.616751 -7.3083057 0.29296792 -2.8102481 1.3231953 3.5105383 -0.11917624 1.0203421 -5.308912 -1.1719733 -1.0654961 -3.244464 -1.299306 5.9557557 -2.199845 9.39469 2.708757 -3.035674 -4.1669602 1.0914266 0.33551276 6.3092203 -0.8563239 2.5685658 -2.5826712 5.3051186 -0.15678415 -6.413091 -0.4391313 6.764169 1.1658225 -6.087422 -1.2708294 4.268305 1.4545505 -4.6069264 1.4366119 -1.3045039 1.4106207 7.6840096 -0.5389001 0.30001855 -0.6059234 -4.6598744 -1.8285983 3.9972675 0.6424067 -0.9042778 -1.840049 -0.82129496 -11.3171 3.0335865 3.2772841 0.9519007 0.6648189 -0.18028282 -0.981841 6.110843 3.9839876 -2.514793 5.695398 1.4199529 0.31259325 3.8727386 1.5820284 -3.2769225 1.4348265 -1.2595143 -4.2909946 0.75835305 -7.9884834 -7.2546597 -1.7255846 -6.2405925 -0.7296509 5.211575 -0.5060957 -0.03184274 -1.9500839 1.3035165 9.045572 1.3117069 -1.169876 -2.7992964 0.81081367 -1.138011 1.1453915 -0.0562672 -1.1426599 0.3805808 -3.8575866 -1.7941555 -0.06724757 -0.46887374 -1.9987408 4.059272 -1.0439998 -4.300994 2.6308312 1.0670958 6.2214847 2.4220335 -0.05300525 -5.032112 -1.4003156 2.9321375 -4.6131673 -0.42607936 -5.730309 0.29995182 -3.4226286 -4.3793697 3.0128794 -5.718594 -3.2135606 -0.8657669 1.9330578 1.3484874 5.0022674 2.0874848 -1.7138615 -0.9131539 8.607494 9.544472 -3.2152498 2.9933958 4.7320466 2.6215286 -0.2839904 -6.6334376 -8.140332 -4.462769 6.7773504 6.3138275 -4.0197043 5.5295596 0.10590633 6.9492726 1.329644 4.2265058 -0.20030744 6.3630934 -1.6963319 0.92702 -3.689443 2.032295 -0.8771434 2.6269243 3.279521	4,4'-dihydroxybenzyl sulfone is a sulfone compound having two S-4-hydroxybenzyl substituents. Isolated from the tuber of Gastrodia elata, it exhibits inhibitory effect on platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a sulfone and a member of phenols.
12487266	0.12439427 2.0199115 0.29835227 -1.792139 -2.1172442 -2.8823683 -1.562547 0.56266415 -1.8912301 3.0253072 3.594862 -2.0572932 1.248163 1.0840596 1.1215516 -1.5493506 2.4704962 0.05949551 -4.1022944 0.027493767 0.00090786815 -1.9456931 -1.3989732 -2.0989437 -2.3814547 -0.2955252 1.8532252 4.8345904 -1.0620525 -2.3104756 -0.8351834 -0.33633155 0.049652595 1.0151286 4.00658 2.7984931 0.16933097 0.76524276 0.72565615 1.0402615 0.87189484 -0.8063643 0.17945349 -1.314437 -0.7475251 1.8386384 0.45177305 0.33044013 -0.28596056 0.719645 2.263368 -0.08456726 1.3023294 1.0380898 0.8511192 0.29726505 -1.5339503 0.093739666 -0.12130912 -1.4174231 1.5409014 -0.84951115 -0.006699115 2.047355 -1.752564 1.6485233 1.0181094 0.37268287 1.6522949 -1.7152231 1.9968858 1.1902184 -2.6029563 0.19590044 -1.124891 -0.38154393 -2.3973231 1.7236468 0.60474354 0.38543183 -1.5121919 -1.0414529 -0.48298752 1.7659038 0.77361137 -0.5786355 -0.2547523 -0.9664596 1.7217398 -0.41580874 -0.1483696 0.55309856 1.6087915 0.9675001 -0.21125497 0.19549134 0.7915624 -0.14823754 -0.50626904 -0.61016095 1.5680319 -0.7932773 -2.0511587 -1.4482735 -1.2046857 0.76663995 -0.9745597 0.39990476 1.5890025 1.2965178 -1.0659251 0.4201386 -2.5499892 -1.6047491 0.35691547 -1.6230296 -1.4812511 1.9070561 1.297477 2.9659703 1.997399 0.28986597 1.6309524 0.3622384 0.7077804 -3.3712018 2.6907105 2.021118 -0.7515011 1.7909757 0.57109916 0.17974378 -3.0585692 1.9585212 2.0835543 0.13876674 0.16341072 -0.49257016 5.0751624 2.6926293 -1.2125877 0.09562234 0.31237122 2.1732268 2.51476 -5.5528717 -1.9880254 1.9148593 -2.0078967 -0.2706911 -0.78957534 0.11282478 -3.4035933 0.7972334 1.7190769 -0.5543912 1.3503181 2.2368202 3.7035973 -1.1050638 -2.992827 2.0675435 0.119352385 -2.1531103 0.90184104 0.1948448 1.6773674 2.3705864 -2.266364 -0.115934774 0.4179562 3.5507803 0.1732199 0.32797545 -1.5344537 -0.26096323 2.8012884 2.311738 -0.7841638 -1.2748859 -0.21071184 -0.717806 -2.6294925 0.008589476 0.593919 -0.28093928 -1.5421726 0.27228618 -0.15377706 -0.3721891 1.4431547 2.592779 2.0588453 -0.54751605 0.5873672 1.7213805 2.9719298 -0.59634733 0.9772106 1.3838807 0.012435466 0.30624536 0.93805295 1.7824444 -0.17820252 -0.113544494 0.9689164 -0.5113926 1.7498137 0.5238797 -0.6088448 1.2086338 0.84926 -1.9211638 1.3343807 -1.4791907 0.8482002 -0.6436523 1.679086 -0.20182496 0.021028757 2.503131 -1.9258485 0.91526514 -1.6460401 1.5433922 -0.83822244 0.8999971 -0.21036896 1.2691088 -0.12840614 0.741667 -0.6769616 -0.8875826 0.41247895 -0.7637719 -0.23433079 -2.0772922 -2.1838164 -2.5387928 -0.8728855 0.41078448 -0.41303998 -0.9105145 0.053379294 1.1333482 -1.1987598 0.8635791 -1.3594649 2.1884909 1.2060342 0.46274334 0.44194365 0.46097416 0.678673 -1.3012216 1.0430079 -1.1136578 -0.6250268 -0.36110437 -0.86698055 -2.8547485 -0.819347 -0.6939516 -0.7269678 1.6564367 2.4275687 1.0771374 1.4877527 -1.1996282 -1.1860213 -0.42184302 0.32099983 0.9570403 0.07145043 2.3253968 -0.13760415 0.6373842 0.9760088 0.33690113 -3.3008833 2.9181063 -1.8895477 -0.37391698 1.5147705 -0.5556132 -0.58503044 0.16986436 2.3805645 2.3851767 1.684006 0.45102555 1.6637236 0.5317248 -0.6929627 -1.4120301 -0.5761969 0.7925312 2.0831032 0.91268224	(Z)-4-hydroxy-3-methylbut-2-enal is an enal that is 3-methylbut-2-enal carrying a hydroxy substituent at position 4 (the Z-geoisomer. It is an enal and a primary allylic alcohol.
11434515	7.7668896 11.173429 -3.0925415 -5.643532 -0.045638923 -6.426301 -10.094193 3.1734114 -7.0885353 7.7962623 3.79414 -1.71333 2.01279 8.2986965 1.9289454 -1.202647 6.836708 2.993894 -6.775137 7.19618 -5.157854 -1.2682843 -3.7421772 -10.164484 -5.614063 -0.2576314 -1.5635424 14.799613 -4.0105753 -4.155883 -1.9860847 1.8114636 1.2687341 5.075417 2.9731824 2.5924914 4.4266257 5.810599 -3.9769433 -0.19946277 -7.391258 4.6632104 9.621132 0.39039034 -4.760083 -5.847913 11.372849 -8.777576 -2.713047 -2.19888 9.1263075 -0.35757166 7.0013685 -0.79352623 -1.9042116 1.4390339 -1.8010205 -2.4720066 -5.3910084 -1.6312224 2.9165835 -5.869298 -0.812748 11.90922 -0.39489672 4.3807197 -3.5940104 -3.714885 0.9082245 2.4822133 -2.3078387 8.296623 -4.924368 1.4908915 -1.6833469 -3.0874681 -8.988805 10.34963 7.7419806 6.949218 0.9493482 -3.5863252 4.077239 3.0150585 -3.1339035 -4.514642 5.7850127 -1.6994071 18.15699 -2.551409 -4.2732053 -9.440811 -2.5601785 5.1656356 -3.4207485 2.4527686 0.18581678 -2.280526 -4.636114 1.3037413 0.6344196 -7.5595956 -7.723136 -3.879355 2.0040605 4.063688 -4.552009 -8.963875 0.78468627 8.15396 -3.782869 -4.12377 -5.986849 -2.3451552 5.773264 -4.0120025 2.0117807 2.7200034 0.26309374 6.704337 3.4937735 -3.962429 -5.9752784 -1.5617557 11.147495 -15.33949 11.219155 6.155447 1.3822069 7.6902733 7.0605583 -2.6632917 -11.879718 5.921996 9.960091 3.293704 0.40685108 -3.0898237 -0.24606156 3.5236752 -6.83649 3.5503306 1.2363876 3.8404481 11.355711 -10.894113 -2.603599 8.039594 -9.812791 5.5213456 9.668749 -7.9180593 -8.590933 2.4811256 -0.7053138 0.61314476 3.1092048 3.8414898 6.4135404 -9.819555 -4.896515 -0.72629255 -12.22777 -3.9517336 -3.0228252 -3.5944571 16.390753 7.0776067 -3.409373 -4.615809 0.2582317 -1.4933774 9.614626 2.4894426 3.4786797 -5.5766926 5.3224645 4.468703 -10.1566 0.9818243 8.621048 3.915926 -7.5814023 -4.9981923 5.9643664 1.6887544 -6.7426643 2.9305344 -3.1703804 1.3628793 14.094541 0.4691929 3.5387912 -3.9227295 -4.75496 -3.1169844 5.493376 0.45688778 -1.2344445 2.897714 2.0875266 -12.169814 6.858346 7.0655665 4.7553787 2.1317053 1.140465 -2.133876 6.591317 7.4999104 0.92003983 4.3645616 1.1792367 0.90976775 4.596191 5.415706 -4.4099426 -0.6739575 0.9473693 -2.4444134 8.02042 -9.356881 -7.041574 -5.388488 -10.59731 -5.1305275 4.678912 -0.41057262 1.2883148 -1.13997 5.383205 9.072643 6.325386 -2.443029 -1.0811617 4.5645576 -1.2837117 1.5491692 0.13200763 -2.2966237 -0.06354235 -8.208549 -3.7454576 -0.015006961 -3.6702747 -1.0432923 4.5807056 1.1739854 -6.2294946 2.1446595 2.9595444 11.11328 6.1125283 -3.374728 -5.962476 3.7438977 6.7376614 -6.878758 0.10855178 -6.5569777 -4.6423693 -0.0052826647 -7.2767367 -0.48687273 -4.760876 -5.940357 -4.730555 0.21496347 3.2547476 6.6852913 -1.0860729 -1.6437091 5.4515924 9.370343 14.101246 -7.8869267 -1.6561866 0.5042856 -5.61805 -4.163865 -10.997138 -10.216991 -10.1386175 4.31778 1.4308397 -5.3990517 5.223489 -4.921394 3.5327234 -0.3771957 4.5840635 1.5762289 11.699437 -1.3861659 3.9144795 -12.860616 0.44287592 3.461721 2.4115982 5.92184	Aclidinium is a carboxylic ester obtained by formal condensation between the carboxy group of 2-hydroxy(di-2-thienyl)acetic acid and the hydroxy group of N-(3-phenoxypropyl)-3-quinuclidinol. Used as its bromide salt for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent and a muscarinic antagonist. It is a quaternary ammonium ion, a carboxylic ester, a member of thiophenes and an aromatic ether. It derives from a 3-quinuclidinol.
44224022	7.7660365 27.014534 -0.8124633 3.392959 4.7747917 -29.171001 10.304507 14.8306265 13.366952 8.518081 11.238071 -7.522274 -7.5276628 15.251294 3.0030975 -1.2210125 8.745246 -0.88624644 -30.61033 23.77205 -17.590778 -18.75769 -22.462435 -3.3645031 -18.865286 2.04208 -0.38464808 12.656582 -3.3375409 -2.9893064 -2.3778083 6.1628704 4.561715 9.905542 22.492102 3.13734 5.9414105 13.6818905 -3.7194557 -7.4014773 -14.102365 9.926194 -10.865362 -11.400046 -18.236713 2.7385101 7.012294 -1.7020059 -2.246678 5.139014 20.741892 -4.604475 11.617059 7.774825 22.232704 -5.2780023 -4.2969093 2.5698428 -17.593632 -13.983448 8.279851 -11.311385 12.632349 24.255966 -4.8092823 5.0981593 1.0950294 1.3971756 10.337401 0.666208 0.9583093 10.169137 -25.502842 12.547854 5.1339817 2.444619 -23.511223 12.960808 1.3948348 4.9565916 -3.2323344 -9.547853 -3.768717 -1.5687909 -5.703384 -1.4636686 19.381315 4.854812 15.818074 -6.7540607 -4.595049 -3.4777188 6.078405 -1.0581803 -9.858205 -0.5372368 23.97566 -7.844252 13.293374 -2.1419423 19.282713 11.2075 -18.800026 -6.691312 -0.42058337 -6.109493 2.2866478 -0.7617978 10.945487 15.501762 -17.667131 -4.20743 -2.7589905 3.5884633 15.750546 -4.1462092 -4.2721634 -2.7819858 11.640824 6.2566695 14.074515 4.959429 -34.718826 3.7462182 6.2604547 -16.421375 22.599644 15.103381 -7.878033 16.758007 7.7443843 8.56291 -17.703535 19.227472 30.405266 0.05163206 22.52903 -2.1919515 21.957966 16.279587 0.023674615 0.50711405 -2.8020067 9.599045 27.070375 -17.257841 -4.9536395 27.544174 -20.063448 7.293645 21.189245 4.9692717 -25.869453 -2.48481 -3.716482 13.140914 26.836176 21.772959 23.474188 -9.059817 -12.2015915 4.725979 -27.476782 1.6658757 4.854407 -10.859547 34.16507 3.4207196 -18.322973 -5.470971 15.909895 19.71079 14.508445 -6.141781 -4.653782 -4.8242893 25.166557 8.609479 10.067334 4.6059275 -9.867476 0.7006956 -9.340978 -2.3040798 11.46958 0.5930536 10.046093 -8.808439 1.9319584 -7.427586 8.886494 14.996394 12.758829 -5.1578918 -3.244274 11.363734 9.840273 -3.3882954 -14.616743 -1.9307473 -12.959157 -8.572943 18.504335 14.594823 14.040211 9.639379 -2.2632341 4.4930625 11.163485 21.948408 5.937797 -0.41276494 -8.17487 1.2842658 -3.9149575 4.6706085 -4.7136497 9.828836 19.541183 -2.2876627 -15.174792 -9.635791 -0.47227052 12.772038 -3.7987502 -17.211025 -9.492138 4.6193566 0.55691415 -2.1679604 0.84702796 11.29125 -3.983664 4.5917873 -7.8251886 -4.158572 15.978829 -9.803658 -10.746298 -7.3435607 0.93177503 4.3335223 0.67567235 -4.1767526 17.206589 -4.93996 -9.669407 -8.587761 6.0946736 -6.571448 4.575897 0.78485364 -0.23534742 4.324447 3.6480253 10.328531 -5.3848395 -21.282387 -4.213904 8.901245 -8.264256 -5.1830554 0.6070031 -3.1809745 11.021571 -7.557634 8.806296 -3.5662367 1.7901947 -8.732012 0.14970526 10.723992 9.772175 -21.959438 20.459171 15.3399315 -7.650305 -25.23301 0.758541 5.738199 14.528982 -12.82076 -12.644302 -0.8525513 6.320774 -19.169184 5.3163805 -8.755987 3.250685 -6.707768 1.9261059 -17.217052 10.28728 -6.637599 1.052936 -10.969715 -12.80743 6.7773747 11.911669 9.255761	4,5-bis(diphospho)-1D-myo-inositol tetrakisphosphate is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 4 and 5. It has a role as a Saccharomyces cerevisiae metabolite.
38779	0.09658587 4.4311786 0.16567104 -1.7896913 2.9668765 -3.7801774 -4.255238 2.0500257 -3.2233524 2.1292775 6.4399614 -6.057704 2.112513 5.4050016 2.1751359 -1.1628109 1.8370249 -0.6388229 -10.496633 4.875825 -5.957925 -2.1235414 -0.39582056 -6.539713 -2.2876983 1.3434709 -2.277193 7.3762727 -2.2959244 -4.0069304 -1.3223344 -1.9017758 2.0021472 5.250904 2.7084227 3.3554385 -0.4606079 4.796437 0.88842046 0.03804885 -2.3341856 -1.205064 -1.2209463 -4.343127 -3.2116892 -2.4312754 5.7019987 -3.8424642 0.012907006 2.2545867 6.6906786 -0.6958124 4.2934265 4.646691 2.7372227 -1.864433 -1.4671284 -3.5764077 -4.553829 -1.9413525 -2.4161892 -2.3338232 1.1571463 6.27056 0.54773974 1.4370681 0.05519806 -1.0029546 -0.32732326 3.2527363 0.14065494 1.4759068 -2.7099037 1.941452 -1.3946676 0.7753888 -2.8833048 3.9781084 4.962754 2.7292318 -0.046992056 -1.353701 -0.386068 0.43578753 -1.0743107 -2.0512896 0.84861296 0.84494305 7.7406464 -1.9570639 -0.89728934 -1.4283594 1.8029213 0.8488532 -0.27243784 1.9745182 1.8798703 -1.0166129 1.4050913 1.9279588 1.3763001 1.4400891 -3.775948 -0.5985086 -1.8691918 1.0432323 2.1841578 -2.6123393 0.569619 6.2395935 -4.0214005 -3.4729836 -5.171399 -1.2516984 2.1357427 -0.2867622 0.6633137 1.035405 2.9905322 2.5194585 3.937246 -1.4672722 -6.030173 -1.4292647 4.6913037 -6.700521 6.899269 3.8412023 0.2290515 4.4412932 5.29368 -2.2545168 -6.834472 5.07901 5.5224476 3.230588 1.1937345 -0.9160001 4.5132184 4.6252794 -1.6180601 0.5507355 -1.5335282 2.2294176 7.83948 -6.308549 -1.4832112 5.7212358 -5.3991165 2.244937 3.928702 -1.048621 -8.77512 0.4659112 -1.0390098 1.475648 3.6909616 3.111156 2.3462908 -4.135296 -3.2838547 -0.42669648 -6.1235037 -2.4191294 4.1666417 -3.2001696 7.0462575 5.0335526 -4.9373856 0.069821656 1.4990069 3.467679 4.6909914 -1.5553949 2.647307 -3.302382 6.8190875 0.33152044 -3.2930033 -1.6323001 2.845329 1.7931395 -2.3935242 -2.2882762 5.2325544 1.2004408 -4.2786217 0.66414356 0.14763953 0.65386647 4.2393374 2.2980611 0.054736443 -1.8884646 -3.402865 -0.42136663 1.237615 -1.5928386 -0.9002775 -0.8714265 -0.6234797 -6.29122 3.7873318 2.9685333 1.1836753 1.3681303 -1.943717 -1.0872977 3.1890566 2.7388694 -5.635241 3.6097033 2.6809595 0.45597708 3.3247945 2.192758 -3.1738389 1.7274576 2.0264258 -0.416587 1.2341133 -4.457957 -3.856354 0.85318553 -7.245936 -0.48233455 1.884749 -4.394647 1.5254897 -3.0551405 4.3680434 6.125417 0.4141984 -2.6422758 -0.8872635 1.2900426 3.0637662 0.07519157 -0.63577914 1.9589493 1.9696355 -3.1317122 2.3231764 0.42748442 0.36148697 -1.7020034 4.4571705 -0.99401194 -3.5690806 1.5391953 1.5083225 2.4275727 4.5288887 -2.3597076 -2.2812526 -0.5537907 2.402525 -5.2155347 0.41035607 -3.6023355 1.134337 -0.5100665 -4.935861 -1.1334296 -0.5601786 -0.58019066 0.09437301 -0.20029932 3.5609126 1.9089671 2.2970986 -3.801326 4.1752567 5.025327 8.989242 -2.2817678 1.5855942 0.22499566 1.1646847 -2.2014098 -3.916635 -6.951288 -7.038715 3.139426 3.7741046 0.13805377 4.4949093 -3.4005995 2.5299463 -1.0286629 3.3521228 3.3118465 4.549955 -4.660293 5.0962834 -2.3509266 -0.5559764 3.4904943 0.6566448 2.5193808	Profenofos is an organic thiophosphate, an organophosphate insecticide, an organochlorine insecticide and a member of monochlorobenzenes. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 4-bromo-2-chlorophenol.
71464507	2.5406759 3.9954555 2.3944416 -8.560688 3.1485724 -7.359913 -3.7100472 5.1971526 -7.495913 4.9212193 8.607986 -9.920795 2.7091446 0.14826742 -1.2500505 -5.8591332 -1.7484913 5.8111854 -13.926502 0.43475994 -5.4443393 -6.308003 0.6131551 -13.187972 -4.292674 9.120797 0.45776147 13.322308 -6.10151 -9.529274 -0.12626109 -8.371908 -2.4592288 6.0833335 9.47833 8.199837 -5.4072466 17.820929 -0.7669214 10.612492 -3.5266545 -10.089725 -2.3026092 -2.5951233 -13.845222 1.6455423 -0.39221945 1.9120381 -0.9493736 5.50748 9.791303 3.3265994 9.197056 4.516315 7.3136687 -8.678309 2.5229445 -1.3877718 -0.51909274 -4.9542184 -0.69198394 -12.561135 1.8957675 13.733452 4.742038 2.5999143 0.8486858 -1.3115597 5.8060107 -5.982285 0.4818083 0.3094838 -7.3013797 6.540956 -2.4058099 1.9660151 -4.843663 6.301297 2.5976014 4.4934397 -7.2860684 -1.4864138 -0.57808393 8.852628 2.9350388 -1.3527285 3.5722623 4.106103 12.925251 -5.893049 0.4002424 6.6961937 8.146274 -1.5741123 -1.7041662 0.38809448 3.3087358 0.61778146 5.511309 6.964023 6.0240026 3.4984405 -4.772811 -1.6309955 -13.283885 5.2577953 0.46107227 -2.376841 5.794753 12.086278 -7.6793027 4.2277293 -12.884534 -2.4555964 2.4401567 3.99696 -1.5876814 5.818971 6.781357 9.94914 15.24826 1.4257553 -4.869693 -0.4430302 4.397928 -22.569574 11.547048 16.742199 -0.11616549 9.278955 13.730285 -9.348305 -5.782911 4.2349825 7.729759 -1.5450323 4.7719717 2.2710772 17.760675 1.0408909 -8.546586 2.1478279 0.84424365 5.7614136 14.192767 -18.113165 -3.3511147 12.126203 -9.956285 0.70891845 2.903056 -0.8637991 -13.34181 3.035267 -5.7018256 5.167037 5.3021083 11.721604 18.928131 -1.6872734 -12.662346 6.8304586 -5.6890664 -10.334872 9.261597 -1.5640771 5.162512 13.378584 -4.65657 9.761769 6.371941 12.040912 -0.7941844 5.198587 -1.4555377 0.17576273 18.718971 5.6600857 -13.600909 -15.00913 3.8055074 2.2677073 -6.3779902 -2.3513365 9.017926 4.7317553 -8.082316 2.8677673 5.3695827 10.849272 7.1812363 18.095858 -1.9083185 -2.570841 -0.65663934 1.5645819 2.7059 9.102914 6.3067875 1.882933 -8.142172 -0.8982062 3.9235554 2.4487069 3.8376174 -6.651116 2.3718238 -0.69745666 3.235766 1.9247124 -6.0903544 -0.06753054 4.9516106 -9.9939575 0.34235895 -1.3391867 -6.780066 -2.1460118 11.096588 -3.8403146 -3.5602794 9.461965 -7.168893 5.157711 -21.025427 1.4839108 -6.6314564 0.64765805 -6.464819 7.259574 4.9695907 4.2034965 -6.5065823 -7.889469 4.631118 1.5956802 14.290417 -1.4519274 -6.960854 -0.3129148 -1.753918 -1.2588671 3.8488262 -3.3841372 3.4881501 3.0360408 0.9141871 -0.3389162 -5.1046124 8.623219 7.323653 2.2395756 -1.6821275 2.2646534 1.8308128 -2.942928 9.41515 -6.748664 -7.185673 -6.286863 4.6683393 -8.121733 -0.9126158 -6.055936 8.239021 2.3750103 1.9038289 -7.6645174 9.943815 -3.4993362 -7.6020937 -3.5971134 4.8187604 6.5088024 2.211983 12.0755825 -3.0518131 -3.9989066 6.3755646 -8.167484 -7.128658 0.070911065 -4.206721 -1.516672 9.198223 6.347651 4.429443 -3.8229399 6.4057083 4.6296644 12.433616 5.042303 7.151403 -2.818124 4.8393664 -10.254499 3.4721274 3.357584 5.585948 6.4669847	(11Z)-eicoseneoylcarnitine is an O-acylcarnitine having (11Z)-eicoseneoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
6918840	5.9131427 18.723667 8.7255335 -2.633505 -4.1754737 -33.753433 -1.4682071 -3.6251173 20.766214 13.07798 6.4295206 -14.487825 -17.285318 23.446081 9.112739 -3.840199 23.248375 -13.851639 -44.299583 23.273518 -11.043676 -29.389858 -26.107111 -6.4510593 -23.445549 5.221271 2.3862133 21.07983 2.7818701 -11.519579 5.813517 -0.7466568 2.8580844 19.406008 38.60039 -4.2767763 -9.039073 20.690521 1.0670582 -0.96168315 -24.98635 7.749557 10.141768 -0.3206308 -5.880556 -0.7683363 -1.4265072 10.21576 -6.095471 35.241924 17.520363 -10.142231 16.023436 2.0532684 23.754059 10.927978 -7.937599 23.192019 -7.2901773 -3.0524323 13.343486 -18.75229 -3.8445039 22.313286 -11.476729 -3.6602862 6.3617196 9.223843 1.1925253 -16.649664 -3.992394 8.293461 -18.179619 4.8799324 6.5553575 -13.337994 -24.825706 31.370352 0.40757218 9.062224 -16.104616 -14.359509 -9.235 12.960449 10.035706 -7.960394 17.441929 -0.44566 22.009285 -9.384132 4.121303 -2.1901345 -7.517954 6.6862464 -4.6582146 -3.5774584 12.025665 7.989994 -5.978528 -7.098609 17.14885 -10.057031 -28.271082 1.4616693 19.245039 13.517519 -5.0501995 -5.674897 -0.55218416 14.371549 -15.961756 15.768442 13.509443 -4.3371706 31.380981 -20.343967 -8.710067 2.8227437 22.967289 18.951576 16.594992 9.261992 -24.36476 -8.746085 17.20737 -39.92727 30.844 13.426114 -20.6744 19.07616 -2.1578505 6.149992 -27.603252 25.885698 43.40348 11.523981 13.652603 -2.5953016 31.163435 27.094767 -18.80626 0.37826723 10.867692 10.445593 35.673794 -14.235231 -20.558445 30.520985 -22.295452 4.412587 9.136315 7.7777047 -20.30578 8.168101 4.9957776 10.530294 31.697863 20.993143 36.404877 -10.372127 -31.663233 3.9289007 -17.641085 -3.9133492 -2.4215624 -3.4514015 55.01412 12.202754 -19.058271 -3.7602534 11.247302 22.2898 12.803385 -6.2450294 -7.764402 0.9609977 17.192955 22.786268 -5.8389807 2.2833617 -21.784075 7.4916673 -22.204477 0.93132234 7.7335377 -7.5079613 2.104503 -13.694546 7.147214 -1.0519896 18.448448 13.475715 7.3989787 4.395418 2.6193502 14.627318 10.84629 -0.7525553 5.341892 7.3213086 5.401305 1.7624413 13.862907 28.535295 13.7858715 1.0209819 0.77671933 0.45777443 2.3945928 20.03099 4.870201 -5.655856 -19.431587 -14.381874 -4.9746842 13.548336 -3.0844352 -4.368283 10.750517 -5.9394155 1.7902853 -7.3706856 -3.0533574 13.885937 -5.9822564 -24.945564 -19.468136 4.545412 9.976838 13.670867 -0.33527127 2.7469199 10.218469 1.0826265 -2.641322 5.7007127 21.707533 -0.81233746 -24.744144 -19.48039 -10.460398 -6.1937413 -8.447461 -1.3298308 6.9524364 1.5277661 0.061331242 -5.7764544 -7.3605347 -7.008777 7.335282 7.564006 -13.174206 9.609988 14.296059 23.31622 3.732827 -29.19476 -8.785247 4.3789434 -21.37777 -8.27051 0.49247137 -1.6294727 -2.2336335 -12.796123 14.106946 5.8527393 19.862347 -4.7492123 0.6560912 1.5971106 -2.863271 11.370093 29.917776 22.92928 -4.516335 -8.802286 7.085539 3.046448 -8.968852 -10.723521 -1.557632 -0.73255146 13.994487 -19.419231 -20.414457 -8.763001 27.656488 8.765014 9.965944 -10.3548565 39.910595 3.9395802 4.204841 -32.309338 -1.7438141 -11.608419 14.824931 13.7594385	Rebaudioside A is a rebaudioside that is rubusoside in which the hydroxy groups at positions 3 and 4 of the beta-D-glucopyranosyloxy group at the 13alpha position have both been converted to the corresponding beta-D-glucopyranoside. It has a role as a sweetening agent. It is a beta-D-glucoside, a tetracyclic diterpenoid and a rebaudioside. It derives from a rubusoside and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.
443078	6.0151496 7.3151865 -0.9793476 -1.9755433 -4.0528 -12.647439 -3.5296443 -1.4042318 7.414625 7.782881 5.0400467 -6.1681085 -5.785356 11.824385 2.4795384 0.6053618 12.583097 -4.670622 -15.710975 10.810217 -7.8349524 -11.75517 -11.227312 -2.1685433 -11.1057205 2.3366 0.8109421 15.219089 0.19880188 -5.987375 1.5472223 3.4323132 0.86498374 9.023866 16.634981 -0.34394342 -3.0573037 7.211199 -2.626998 0.40829557 -10.6588 4.4779134 9.8376 -0.051477045 -1.2060246 -2.136338 2.8316433 -0.0369689 -3.8433547 12.372951 7.2900314 -5.3198795 7.4237013 -1.286152 7.589991 7.812476 -1.8122771 9.477254 -3.4014714 0.54069406 7.505192 -7.6561575 -3.1999478 11.300252 -7.030443 -1.5845886 3.0242643 6.3740406 2.5826616 -6.2382455 -4.667201 4.1881356 -7.0001683 0.3271408 4.955694 -9.288038 -8.473086 13.665341 3.9386642 6.362252 -6.7285275 -6.273677 -2.4088404 8.922264 4.562437 -8.438013 6.09383 -2.7275708 13.118586 -6.853652 4.595291 -2.7165012 -5.3666244 4.5342393 -3.8314457 2.7905893 0.39570013 1.3432817 -3.6279407 -3.7530313 3.320856 -10.593385 -12.88298 0.6349044 10.266572 6.0439477 -8.822329 -8.714035 -6.4896793 9.134505 -10.955038 4.7455225 8.91295 -0.79268706 12.091663 -9.613883 -1.3555255 1.6871173 9.016356 9.242827 5.7438436 3.838028 -8.247564 -5.9070573 10.121923 -17.005306 15.33089 6.216128 -9.632896 10.51813 2.6436014 2.9958982 -13.04203 8.21689 16.095854 4.5817776 8.718397 2.895429 12.003207 12.2136345 -8.349976 0.10093114 2.5798917 5.7332196 7.9198585 -5.080525 -9.483017 11.512988 -7.7033367 1.4475012 0.6683334 0.075291835 -7.224547 1.7122495 4.2018275 0.72271794 12.543916 5.6876817 11.854462 -5.3613915 -14.108345 1.4897093 -10.41127 -2.6252863 -9.2568865 -4.3647623 20.025988 4.7737284 -8.064538 -3.78614 2.0045407 6.052672 4.4700727 0.31603608 -3.6676211 -1.4273983 3.662655 11.436805 -3.1245885 4.1386166 -6.3700414 6.5936503 -11.186836 0.12566173 5.1761274 -1.695993 0.5738387 -4.5657907 3.1925426 1.4230353 10.157026 7.7288704 6.9607263 -3.0743098 2.0024366 5.0846148 7.0266614 0.57067335 2.1785626 3.609036 3.879042 0.87086725 7.6611 11.720163 7.0625196 6.7290998 2.2999816 0.6798536 0.7091934 9.37663 0.8604004 -2.406034 -8.057293 -5.9718657 1.9191206 5.8091345 0.5689604 -5.8292913 -0.73748505 -0.57629865 4.087819 -7.5843563 -4.4802203 3.6104958 0.67558265 -11.34151 -6.541727 1.3557197 2.0746102 6.1698003 -0.8337056 -0.25500864 6.273024 0.894974 -0.15340692 4.822287 7.6720653 1.2041639 -5.0130534 -9.249988 -7.371657 -4.2846375 -5.472311 2.5123134 -3.3286352 -0.97143364 1.1183764 3.2257586 -3.220359 -6.612199 4.240422 1.9611089 -4.727835 4.1997824 2.2542608 11.522345 6.211144 -10.409894 -0.23481274 3.2509134 -9.429524 0.36195928 -3.468515 0.59916097 -6.26674 -6.7370763 3.5108619 -1.7895458 8.984855 -0.4757707 -1.6829951 -0.7280117 -2.811855 7.0694413 13.260297 3.9214122 -2.8130248 -6.008781 -1.0180203 -5.077473 -8.1405 -6.985345 2.1887136 0.90113556 2.7581713 -11.463258 -13.136899 -3.5136635 13.921905 4.8438315 2.982793 -6.0372014 17.895248 -0.3554736 -1.8714159 -15.051959 0.82521766 -5.8820257 4.658964 6.2235065	3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid is a steroid glucosiduronic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a 3alpha-hydroxy-5beta-androstan-17-one.
15061532	3.3106558 6.8443494 3.5690348 -7.402911 5.7691236 -8.102592 -2.2818954 6.311709 -4.265828 3.9998827 9.691508 -9.640222 0.9313574 1.3629632 -0.8353953 -5.843359 -2.5263476 5.1073294 -15.33697 1.7693311 -6.949024 -7.339006 -1.6452458 -11.893732 -6.2560153 8.460675 -1.0757765 11.519293 -6.6679974 -9.047589 0.37698165 -6.770381 -2.6459103 6.1295567 10.023879 7.872947 -5.101377 18.74685 -1.5546988 6.771429 -5.1504817 -8.356706 -3.1364098 -5.109031 -13.567267 1.243456 1.2478635 2.0350268 -0.47347215 5.0326347 10.936879 1.3308784 8.447754 3.3095176 8.876069 -9.314861 1.8389989 -1.7139678 -3.0301633 -6.0374537 -0.82987446 -12.435091 4.3470736 13.636458 4.7553596 2.3862672 1.1908326 -2.6493406 5.854438 -3.4300017 -1.1664011 1.3278656 -7.0629334 7.5741506 -1.4192079 2.142427 -6.4548016 6.886897 1.7521908 4.5188723 -7.0304275 -2.2343976 -1.0252689 6.0258336 1.6247499 -0.39035815 7.726687 5.795805 15.277346 -5.111741 -0.031540602 5.8888354 7.416209 -2.3144505 -2.3638983 1.3115431 6.4230742 -0.30052426 7.24618 7.9465337 7.836636 5.9682307 -4.7560377 -1.0367289 -12.85166 3.613081 2.0783713 -2.3348012 5.786486 13.497777 -8.317211 3.1728396 -11.142741 -1.9484203 6.5151224 4.5117683 -2.8423495 3.497143 6.7075257 8.913817 14.926059 2.7176533 -11.402805 0.10095447 4.647661 -22.634537 13.36852 15.996012 1.8679394 10.381634 12.250286 -7.4298973 -7.0144644 6.5028954 9.852418 0.3326122 6.7507353 3.2855113 18.358437 1.7346642 -8.319687 1.9603398 0.2958965 5.374198 16.729195 -17.266304 -2.8678925 16.125978 -10.890692 2.1566365 6.318809 1.1030213 -12.732624 2.013588 -6.3934994 6.4822426 6.9842443 14.325218 19.340635 -1.9626681 -10.815968 4.830178 -9.323686 -8.991778 10.507187 -1.4870008 8.563083 11.560135 -6.849185 9.695038 9.403395 13.657057 0.2421076 1.6777183 -3.0814219 -1.5880147 21.100273 6.7747955 -11.445001 -14.815489 1.1438437 2.3947852 -7.032253 -3.0197308 8.27215 4.557876 -4.124748 2.6359658 4.753568 8.441708 6.903525 17.695635 -2.0758398 -1.7844068 -1.2343471 0.5000564 1.5885338 7.7043943 3.429646 1.9852307 -9.670521 -2.4395275 4.769739 4.9099717 5.6071606 -4.812115 0.6544961 -0.31746542 2.1556058 4.2379518 -5.658008 -2.2817993 2.7323408 -8.595995 -3.3960714 1.5921078 -6.5352564 2.026537 13.7297945 -3.4933674 -4.2546086 6.1925316 -6.3344607 4.804904 -19.227394 -1.5373447 -6.9642267 0.37808782 -4.4522033 6.5571275 3.6335425 5.5286274 -6.4745955 -7.239065 3.4206922 0.6725393 14.405266 -0.49983245 -7.53349 0.55685866 -0.3083583 -1.6996185 4.636649 -5.2709875 6.4634976 2.6793463 1.4362093 -1.6462175 -2.5147953 7.380593 4.889796 2.5649748 0.80788916 0.68253237 2.0668314 -1.9903173 5.6157165 -9.5053 -6.9842353 -5.19972 3.6256077 -6.887656 0.5013937 -6.5665445 11.409589 -0.7405259 1.1529433 -6.8279257 8.62859 -4.61914 -6.0906777 -1.864512 4.9966807 1.4351678 6.112555 14.236062 -3.7833135 -8.749236 7.2519817 -4.5754566 -2.1435187 -3.6717489 -5.951395 -1.9464504 10.093902 2.6443264 4.125216 -3.1037145 6.1298985 3.1414497 11.457736 3.890875 8.077838 -3.720104 7.1043944 -10.812813 -0.08682126 3.617011 5.9601035 7.837569	2-palmitoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 16:0 in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It derives from a hexadecanoic acid.
5282409	-3.1196911 7.260696 -3.6778426 -4.483494 1.3865118 -8.640511 -9.3654785 3.2695029 -7.4202185 3.962598 8.493033 -7.516829 2.158113 5.2768383 4.3971252 -0.74409544 1.7890862 0.42442515 -13.986406 6.547997 -6.588137 -3.6940072 -0.14604214 -11.208341 -2.2827187 1.5679011 -0.643737 11.437029 -1.8221924 -9.682124 -0.9423833 -1.6777267 1.5658952 7.3094773 5.1114798 6.368332 2.7184494 7.0757017 0.06831351 0.5014289 -4.541162 1.1959405 2.3850777 -5.0519133 -5.8240466 -1.8405887 6.0826488 -5.853185 -1.4063299 3.868071 7.454489 -0.7262146 4.304645 2.0549107 -0.44740558 -0.72092193 -2.241842 -2.0971375 -4.323222 -2.2087555 -3.7256603 0.105875 2.7829905 7.94699 -3.9675655 3.3279452 -0.0028116256 -1.3890698 0.30365312 0.71160156 1.3636453 6.153528 -4.5118895 1.4691908 -4.5475836 -0.11287844 -5.769209 7.178826 7.5680013 8.691822 -0.6992986 -3.566248 1.0024279 1.3952312 -1.0872389 -2.8354125 -0.2846198 0.27232075 9.425592 -1.0810009 -2.0819416 -6.409022 0.7262959 2.9605157 -0.6157801 1.549941 -2.8827655 -2.340542 -5.0910363 -0.13601436 0.14161284 -3.795686 -5.391784 -4.500672 1.1146339 3.274752 -1.1702635 -3.8004346 -0.21918458 4.0642886 -4.6296506 -6.226017 -9.777679 -7.1773767 6.7984905 -4.2124248 2.3353326 8.232791 -0.49364722 7.4452243 4.096015 -2.2033644 -4.538926 -1.5059272 7.476836 -9.961651 9.448861 8.532227 -1.2199497 2.229598 7.217697 -2.4001768 -12.496634 6.175626 7.976845 3.6113136 -1.7719064 -5.656208 7.143282 3.1869526 -2.6501505 2.1475291 0.26097178 3.0574472 9.90937 -12.433175 -2.6196115 5.036082 -7.707054 2.1468737 7.0992827 -6.0584283 -10.580089 3.3034961 0.77299726 -1.8321903 4.736747 0.9050307 5.22504 -8.69518 -3.5084372 -0.27708825 -5.984083 -3.2963588 3.4249072 -4.427545 14.637751 8.302831 -3.2925858 0.22132939 0.8448074 1.4677461 6.776087 1.2855939 2.9796987 -5.8696556 7.916154 -0.05544293 -9.971311 -3.2583144 7.8950987 -2.4340234 -8.479704 -1.3837456 6.9069276 1.8225484 -8.753939 3.9528904 -3.8500574 -0.25891542 12.085245 1.8388394 0.68242025 -2.1526866 -2.278637 -1.746911 5.6935062 -1.1178833 0.12376268 0.058913313 1.7045715 -6.9671984 3.0858471 2.9364173 2.2472305 -0.14970942 1.8876008 -2.3838618 5.5141788 2.0127401 -2.715084 7.0998635 5.545425 0.35142636 7.612121 2.6500432 -4.1689563 1.9862636 0.33986777 -1.7052534 2.5569665 -6.819153 -8.700632 -0.13150364 -8.902114 2.0797126 3.0588593 -1.0213053 1.1005831 -0.6774188 3.2635295 9.992952 0.20120709 -2.5926297 -1.4584752 1.0808198 -1.1556883 -0.8795399 -3.8414636 -0.33934617 -0.61064327 -3.6554537 -2.2304595 0.8900857 -1.3634281 -2.288508 2.8208652 0.4662339 -7.298303 1.6651287 5.017443 4.65833 3.8988602 0.39828756 -4.557255 -1.954083 6.7087026 -5.802484 0.28205675 -6.031362 0.090992734 -1.5103931 -4.670328 1.5436463 -4.3460493 0.96776867 1.8091198 -0.029868454 2.12808 3.386302 -0.53059226 -3.2822716 3.3832006 8.714037 12.255089 -2.8960426 -0.05539389 2.9314132 -2.0099554 -2.542019 -10.350849 -5.1736054 -3.325154 5.7558427 1.3582006 -0.2975955 6.19506 -3.3213935 3.7779512 0.10263238 3.6565993 1.3069048 5.1785126 -5.231713 2.3705788 -6.4278708 1.7814974 3.9737678 4.5697794 3.91327	Carbinoxamine maleate is the maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a carbinoxamine.
124079383	4.069002 12.214129 6.12438 -13.605403 3.1416664 -16.755327 -6.0083017 8.327663 -6.186613 8.353827 11.392054 -14.73083 -0.5549222 -1.1925464 0.55055016 -7.7623453 1.4150784 6.9967256 -27.275362 3.8387854 -10.949349 -12.465846 -3.9447598 -23.994562 -9.697621 14.542208 3.2993057 17.32728 -9.424204 -12.216218 3.3214533 -9.49127 -1.0351653 13.871106 21.411175 11.325435 -9.463323 26.082918 -3.3428712 11.927502 -7.126815 -15.973517 -2.1714282 -2.5861979 -17.848265 1.2315104 -4.3923264 8.57158 -2.4882977 19.646187 15.062741 6.7731876 15.14154 9.088962 13.85673 -12.056689 0.81578994 3.3706489 0.47435337 -7.722379 -1.1434258 -21.751152 2.8315547 23.53559 8.086763 0.7717233 1.3335248 -1.2539806 5.172236 -9.47581 1.1079371 -0.99242437 -11.623962 10.815077 -3.7581668 0.032674357 -9.244267 15.366659 2.1884387 3.8459413 -15.316322 -5.007777 0.35548896 14.993478 5.3858027 -1.8538456 8.514915 5.27546 24.223425 -12.958096 4.660467 9.465308 10.695121 -2.3708136 0.7638351 -3.298706 4.789242 2.4539344 8.013237 11.613645 12.926361 7.6636558 -14.164959 -1.6592908 -9.499358 10.699351 1.5122763 4.756797 7.6830955 16.436728 -12.17435 10.247598 -13.380356 -5.5296206 7.737811 -5.3165817 -8.348092 10.429482 15.296235 20.386667 25.3327 7.5129743 -13.462861 -1.185474 11.466277 -35.45539 18.976238 23.526396 -5.6409326 15.627574 19.51912 -10.251023 -10.846312 12.639435 21.182222 -4.7235966 9.30158 2.1587322 28.731539 5.085519 -13.884678 2.3283336 4.77131 10.529473 27.556078 -29.718637 -12.103267 24.759916 -20.888056 1.9137356 8.278718 0.11861502 -16.363674 7.608363 -9.093834 8.103505 15.045264 21.706924 33.61361 -4.445593 -25.021938 6.171563 -11.616554 -13.653462 17.124468 1.9142199 20.804092 18.63758 -11.284248 12.665801 9.024762 20.706532 0.29630175 -0.10670893 -5.885618 0.11502041 29.19039 13.823018 -22.344975 -22.765505 -2.8680813 4.322302 -12.950685 3.014786 13.873728 6.936193 -1.9704622 -4.0485024 10.578009 15.145148 6.8627596 24.426762 -3.932942 -0.07007454 0.9541098 7.1393623 3.5596073 11.949289 10.919259 3.4146883 -8.510961 -1.1175717 8.076009 9.865983 5.7500777 -13.628107 -0.6262928 -0.84599805 1.4470989 2.7630994 -6.0306525 -1.4395857 6.5359745 -18.387674 -1.1871386 1.6907527 -10.862811 -4.128635 16.710985 -10.031106 -6.8773274 11.352565 -8.526684 11.892506 -32.296097 0.95165724 -14.321713 0.6625568 -9.090881 15.163243 1.1124861 3.4779167 -7.0558867 -7.1898437 1.4667242 -0.48646492 23.42375 -0.20761664 -14.747124 -3.2509356 -3.9863672 -7.028223 5.6496396 -6.005183 10.158944 9.061436 2.5111744 -7.7622685 -8.2584505 15.580523 12.522472 0.37072062 -3.7750196 7.3541675 7.0857987 -3.7467003 12.809976 -17.514313 -15.757481 -6.396187 1.3384547 -12.259528 -1.792211 -7.6268306 10.273218 -1.567548 7.1844745 -8.134162 18.037058 -6.96674 -9.020941 -6.396678 0.75706816 4.0587797 7.322577 27.375446 -6.5685825 -7.473499 16.529165 -4.823837 -8.909073 -0.12755334 -4.4036636 -2.0574532 20.750174 5.703027 -0.84781724 -4.0576544 17.326283 13.376796 15.362855 2.2795694 18.152044 -2.0657644 8.3893795 -15.803391 7.931939 -0.9440367 9.774648 8.863192	Beta-D-glucosyl-(1<->1')-N-icosanoyl-(4E,14Z)-sphingadienine is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from an icosanoic acid and a sphinga-4E,14Z-dienine.
16139605	-11.733997 49.42139 11.031648 -99.37541 -3.363211 -106.07377 -18.847063 34.07285 -52.81407 10.367006 49.661892 -80.10198 8.061653 -33.271103 -12.944933 -51.546032 -8.709453 -15.916034 -84.15147 47.723396 -89.94907 -56.928364 -24.824335 -77.494576 -38.72506 19.812536 59.852184 50.89279 -45.09256 -77.81288 6.3414564 -52.13792 -8.487073 72.88563 32.514694 53.828655 -10.945511 49.760548 1.0634525 103.16838 -29.33481 -3.877607 -24.537827 -12.546747 -108.99587 -18.906178 12.323069 28.339355 -28.98713 79.29378 70.65712 36.56082 10.800384 53.79551 53.297325 -14.097724 57.360653 17.396765 -15.589818 -31.469063 -2.7636416 -45.25694 78.886986 42.11558 -63.86855 46.736607 61.771 35.280987 -1.4222466 10.6775675 -0.015666757 69.60308 -86.6915 -1.3525752 -43.932854 -0.2976902 -57.434067 -12.843285 18.795551 81.9756 -85.93043 -47.154854 -41.271797 71.21071 59.932858 -43.539684 6.7084966 47.305286 69.7535 4.378435 -15.510372 0.038474604 -20.312395 53.57665 -7.4566727 23.89712 6.240764 -1.3650903 -58.325424 25.994291 22.687666 19.341959 -47.906128 -50.780743 10.1889925 -45.678127 -35.752865 -1.1211092 -13.576486 75.269165 -71.11849 -65.56245 -76.48569 19.531029 26.573961 -28.0891 28.964035 67.82356 23.090523 66.797455 37.307396 -11.927238 -52.50523 -6.038369 60.89292 -87.27045 114.994064 116.5075 -4.6523647 33.325993 124.27226 8.862116 -79.13384 84.195 69.37605 -28.58002 -38.408245 -22.876017 131.33498 4.296651 -20.522724 -46.01822 16.16982 70.87989 101.79037 -118.63477 -11.288638 48.414936 -77.46503 -5.6752005 30.530228 -11.579626 -64.61862 35.75935 -11.257729 -15.049073 71.670815 38.890827 82.47452 -55.35922 -102.85261 2.3333428 -41.551407 -78.13851 35.790035 -76.428 125.07908 40.468964 -56.690445 2.5706453 -38.835434 64.06548 31.955156 18.516388 -6.7315016 -46.43031 124.22576 112.0709 -120.18024 -142.94933 76.37775 -21.273432 -50.000313 48.995407 70.11975 29.733847 -41.39537 27.133894 43.62633 71.90934 94.66167 70.9981 22.098251 -54.252518 -30.466408 4.7639184 50.186775 35.778927 19.434282 -20.675983 -42.703545 -58.087646 25.483955 62.667812 -18.956709 -24.391975 63.97337 42.65759 61.66039 54.12222 22.98005 11.39244 18.30779 -11.717945 35.109818 47.079655 -86.95853 0.8954392 35.512775 5.082873 11.97674 24.903255 -55.21376 30.107075 -106.146164 16.449205 -15.37738 28.288471 -73.08238 50.902138 4.836118 29.900808 -87.03428 -40.071636 39.267487 32.367607 51.263474 -3.5805616 -14.769087 14.337402 44.401474 16.449667 -5.1478977 -20.286219 35.160675 -44.300533 -3.4524066 -11.724765 -58.43482 31.085815 88.41355 41.478413 -8.229419 42.126705 -44.801308 4.1092257 88.1355 -30.060787 29.417383 -16.011496 23.604721 -68.916336 -28.372192 5.3875594 10.781379 17.60972 31.530722 52.05243 75.97872 -38.750088 -14.723769 -4.5335984 28.230526 55.34938 89.598885 -31.091488 -7.3568735 16.421879 -29.797857 -15.771533 -60.917175 8.264886 -9.542044 49.063263 80.54138 2.8593485 12.785461 18.171762 39.97534 -33.01896 116.79225 -13.367442 61.662437 -54.034214 -23.943058 -80.516914 7.7623615 4.0493 49.138393 37.22481	Teduglutide is a 33-membered polypeptide consisting of His, Gly, Asp, Gly, Ser, Phe, Ser, Asp, Glu, Met, Asn, Thr, Ile, Leu, Asp, Asn, Leu, Ala, Ala, Arg, Asp, Phe, Ile, Asn, Trp, Leu, Ile, Gln, Thr, Lys, Ile, Thr and Asp residues joined in sequence. A glucagon-like peptide-2 receptor agonist used for the treatment of short-bowel syndrome. It has a role as a glucagon-like peptide-2 receptor agonist, a metabolite, an antioxidant and a protective agent.
11794029	-2.111981 5.5249324 -3.333238 -4.143995 -2.515024 -6.4271297 -6.9585533 3.1702332 -0.7610239 0.93701786 7.4876275 -10.573993 0.53159225 13.477554 4.648998 -3.2708473 5.8041925 2.0696733 -13.983894 4.1722 -4.977807 -6.420835 0.33191365 -6.6942105 0.7883276 -1.2489998 -1.2121129 10.820365 -3.9141037 -5.1568966 -0.73040944 -2.1380484 3.0731564 4.795455 3.5589213 6.3549743 -0.14999531 2.6649082 0.8432952 -1.1425213 -0.37508324 -0.6733769 -0.7361696 -9.17413 -0.077268034 -2.810082 9.044345 -3.448447 1.8572433 7.372663 8.253357 -0.13473262 3.471634 6.742708 -2.464482 0.73034394 -4.995929 -6.659082 -4.308427 -2.4381394 -4.192634 -2.8698814 -1.7879188 3.1541202 -2.0477893 1.1766686 2.4441812 5.55731 -2.7465942 6.3366547 2.5547059 0.029068857 -1.6834099 -1.5320516 -2.4275792 -4.557471 -7.19546 12.957982 10.363857 11.15938 -0.41715205 -4.082459 1.6918133 2.1163206 0.30321386 -0.87562734 1.3708705 -4.1070986 12.150099 -5.394208 -1.4669616 -5.4245553 -1.515611 -1.0006096 1.2225574 3.4426394 2.0820062 2.4199274 -5.203115 0.873375 -2.0414026 -7.427018 -9.243758 -2.2336645 6.2489185 0.27975094 0.5959704 -2.482488 1.5006598 -0.35272515 -4.8289866 -4.58644 -4.264667 -2.1413126 8.112294 -3.404385 1.4060826 -0.8242938 4.6814575 9.423509 6.0062995 0.06689958 -7.800725 -2.1451585 8.87264 -7.410824 7.865415 6.5245757 -2.843237 3.0918937 7.429266 1.0636593 -10.407143 1.7324849 13.111636 6.0108776 -1.0690769 -3.372023 5.348151 11.29664 -5.709403 -2.5501716 -4.5749 6.219731 10.827524 -7.6427946 -3.229461 1.5067974 -8.317697 0.46601635 9.508204 -4.600786 -19.096148 3.9578075 -2.7715209 -0.4304914 7.5481067 2.74775 -1.0346859 -9.050996 -2.5139627 2.2027493 -4.2721286 -5.173923 9.178311 -4.454988 12.00756 5.151771 -3.396896 -4.6856475 -1.0677586 3.4817424 6.3354106 -3.0633996 -0.7299912 -2.608153 6.3042736 1.770309 -3.9851208 2.033208 5.576545 -2.192533 -8.446062 -3.7688415 3.2805312 -2.341952 -7.520152 7.6240582 0.81957144 0.90921956 4.0134616 2.229797 0.17002775 -0.18159962 -7.1513386 -3.2293875 3.920473 -2.200871 -2.1222801 -0.87772155 1.2926371 -10.731647 1.8364874 4.907003 -0.55112875 2.3047214 -0.1538096 -5.124902 6.7389264 1.4940943 -0.803971 9.714817 1.9831319 1.7097654 3.5145562 1.4259269 -0.8845818 6.138885 -0.6623061 -3.6607308 0.4178532 -9.306267 -5.4473343 -0.7090985 -8.486424 -1.3671434 8.377123 -4.5295596 2.846483 -6.8432927 5.0975227 10.327489 4.486038 -4.15541 -1.9969461 -1.4917998 -0.6807448 0.15651041 1.7835919 -3.1731212 -1.703768 -9.081637 -6.6812716 -0.30692005 2.7288532 -3.4526076 5.367168 -0.30801517 -4.139701 0.35702577 3.968109 6.602698 4.931718 -1.246967 -3.4675107 -2.7717621 5.035498 -5.788266 1.8811107 -8.162599 0.80888754 -7.3405623 -7.109397 5.023071 -5.943014 1.0305905 1.7358129 1.039913 1.6895773 4.6994195 4.9260364 -3.596859 -0.5212451 11.635316 12.467085 -0.89074606 5.876942 4.6257396 3.0047784 -3.1495025 -12.528729 -7.7088985 -6.3803964 9.583557 8.400294 -5.546979 1.9541303 0.1136341 9.8366165 2.6252835 0.71991915 2.2189093 9.646415 -4.180425 2.7762587 -6.8121343 3.6253881 -0.39036226 1.3549975 7.7376556	Espicufolin is a naphthochromene that is 4H-naphtho[2,3-h]chromene which is substituted at position 2 by a (2R)-butan-2-yl group, at position 5 by a hydroxymethyl group, at position 11 by a hydroxy group, and at positions 4, 7, and 12 by oxogroups. An antibiotic isolated from Streptomyces sp. cu39, it exerts a potent protecting effect on neuronal cells through suppressing L-glutamate toxicity. It has a role as a metabolite and an antimicrobial agent. It is a member of phenols, a member of benzyl alcohols, a naphthochromene and a member of p-quinones.
6282	-5.028824 0.6301501 -5.5350733 -3.5543268 -1.6848662 -13.294073 -5.1444077 7.9403443 -0.23076908 2.5630898 8.951978 -11.889071 -1.8434772 16.942308 10.274967 -4.5590143 6.125906 0.82138777 -23.279488 3.8093581 -13.18102 -7.242681 1.5698395 -8.440948 1.17784 -4.0063205 -4.464906 12.774586 -5.074286 -2.1994746 -3.9103699 -4.2714634 6.52979 8.888686 1.1590873 6.030719 -1.1302116 4.8495126 0.60627913 -5.4070363 -1.8473911 -5.2992244 -1.4820335 -11.090576 -1.3734252 -2.203246 15.269608 -6.4689 -2.9408722 9.107385 11.175846 0.5553096 10.016282 14.228562 -5.0684857 6.9228816 -12.977039 -4.085311 -6.428374 -4.5715127 1.247075 1.1877247 -3.112545 -3.413394 -3.027627 1.492291 6.026002 2.2209558 -1.571015 9.617357 5.71064 -4.7892694 -1.5336624 0.7843132 -5.7207866 -7.8435674 -5.5332365 13.2222805 22.529448 11.538725 5.250388 -8.845519 -3.512776 1.6960583 -0.61142486 -6.317964 -2.2064755 1.1610936 14.608034 -1.6197401 2.1131759 -10.804017 -6.9353137 -3.6523373 -1.1504607 8.051383 8.775563 -2.3236551 -5.331751 5.6840663 -2.4556687 -7.196398 -14.698044 -2.0243711 5.3698936 2.6842127 -0.9923665 -4.2555046 4.99492 1.0566249 -16.74566 -0.68871284 -0.47942245 -5.1435823 11.502104 -0.20655078 2.159535 -3.390576 5.305851 15.144625 8.605901 -4.6228313 -14.34489 -9.106062 11.955499 -9.209302 10.189261 3.2631974 -3.4970648 8.765006 4.3963675 -6.6122904 -12.986126 1.0791285 15.204088 8.100967 5.706418 -10.316508 6.0813813 10.708929 -9.606733 -2.921051 -1.2890029 5.849205 16.913284 -3.2472491 -7.3791437 7.8818417 -8.895983 -4.576611 11.15255 -11.159318 -19.509077 -0.68571854 -2.6006372 0.23318246 9.66634 -2.4321284 -6.381236 -2.9140244 3.749175 -0.3909673 -8.345705 -0.63092667 8.584736 -6.795932 13.261795 4.5542016 -6.1866927 -7.62933 5.0674686 4.3270845 13.841092 -9.32499 6.1084805 -3.9679995 8.613307 1.7243809 -5.552524 5.5173926 5.4895687 4.713289 -8.527423 -6.4596596 4.8992825 0.2031145 -11.205946 9.69895 2.833722 1.1218286 11.38672 2.1013865 2.8131402 3.1254044 -12.81868 -5.830966 9.725217 -4.912196 -3.752846 -2.7527025 0.9687258 -18.884607 11.782771 8.509206 1.1507072 1.5107446 -2.7172697 -3.7939289 9.062754 8.547586 -12.793026 15.402398 -0.20722103 4.4358907 11.613674 -2.0828302 -0.16748272 3.82201 -3.709912 -1.3387772 4.627966 -17.967903 -8.932566 0.8933888 -6.8558187 -7.651004 13.418292 -7.9460726 11.577483 -9.000218 8.417145 16.37245 6.4237027 2.9437757 -2.3238776 -2.134397 -2.5741527 2.5076582 0.18779776 -2.3584924 5.469463 -15.244134 -9.779203 3.935677 -0.23542109 -0.68039757 12.003039 0.17554119 -7.417461 2.6902435 1.9553583 11.386272 12.448847 2.133567 -11.117846 0.19320634 4.648181 -11.935858 7.3863893 -8.939518 0.57206875 -6.302517 -1.1627295 6.5652027 -12.624963 -2.8114862 -2.6098807 4.8979073 3.3614264 8.290473 10.680042 -8.776747 2.9509587 27.782251 21.677519 -5.7522845 8.485687 10.11866 -0.1534494 -6.285784 -18.549543 -15.103402 -16.716675 9.0412035 13.633865 -12.330497 4.8195715 -4.5233765 12.621158 1.1833069 9.031588 -0.37325358 17.532902 -8.066541 3.3499846 -8.2674465 4.688732 3.2877126 11.185517 3.7933583	Bromosulfophthalein sodium is an organic sodium salt that is the disodium salt of bromosulfophthalein. It has a role as a dye. It contains a bromosulfophthalein(2-). It derives from a 2-benzofuran-1(3H)-one.
439462	-0.82827973 8.849656 -1.844591 1.0606786 1.4596919 -11.203216 1.1253041 5.1858625 6.360908 1.3087159 2.2978232 -6.7239804 -2.34722 8.376536 1.4598168 -2.521643 2.8667612 -1.2869015 -17.495169 7.4542036 -6.1943626 -9.266069 -7.586085 -3.6091235 -6.714945 0.49769303 0.5550457 4.3224583 -0.6862922 -4.744746 -0.2600396 -0.59794605 5.4537296 7.936104 10.483521 4.5213385 -0.969282 4.7720485 0.62317014 -1.8116221 -3.1653602 2.8897157 -3.496038 -3.1966953 -5.381409 1.1499712 2.968648 1.9050143 0.041939825 6.196853 6.221753 -2.2042105 3.9094784 4.0927186 5.912243 -3.2989967 -0.86835325 -0.8242631 -5.5930443 -3.432055 0.99446315 -0.7183876 3.8362782 4.2244053 -4.7453275 2.5562665 1.1036724 5.6851063 -0.2623732 -1.006911 2.1262991 3.7234898 -7.953206 0.7557845 -0.13317773 -1.676128 -8.364864 7.316424 2.963009 5.306726 -3.4086654 -7.3254223 -1.0704306 2.8723629 -1.4724519 -0.8832852 6.461296 2.5345237 5.315585 -3.7859273 -3.3978205 -0.92676175 1.5328249 2.035262 -2.5066361 1.2098424 6.540347 -1.585055 0.17574023 -0.9208021 3.9428527 0.41775277 -10.359028 -1.3632091 5.4333043 -1.42107 3.492801 0.23168918 1.7590388 3.7443094 -6.1368732 -1.4744236 -0.57790875 -1.6102643 9.781116 -4.0950613 0.71866935 -0.621576 5.454007 6.6505675 6.185686 -0.554879 -14.079952 -2.7211924 4.8330636 -7.7964034 12.396788 4.4893913 -3.8978348 7.4027967 4.6413984 2.1982522 -9.269408 8.7505865 15.933004 0.4435497 6.317951 -0.9923647 9.935952 10.273523 -0.12461966 -3.41223 1.5794443 6.2000484 13.110282 -2.8500617 -3.9659512 11.636952 -9.338644 0.8277893 7.9668665 2.830301 -15.202933 -0.06437823 -1.6235052 1.9560227 13.156089 4.830094 7.4614553 -6.716323 -6.454446 0.9725615 -10.990073 -2.1904104 5.2409315 -6.644114 16.351854 4.729828 -5.1780105 -2.8255317 2.219705 3.1384966 7.8352604 -5.119196 0.5513028 -0.8317215 8.59333 4.0584645 2.8006012 2.7692018 -3.235093 -1.1183417 -3.3686085 -1.6910235 5.681401 -3.8620105 1.8985336 -2.7660968 2.440297 -3.6172159 7.736669 4.792098 1.782035 -0.35913515 -3.757911 5.319205 2.2645676 -2.399269 -3.1866834 -1.8218477 -2.0336156 -5.9542074 6.394547 7.0519705 3.551111 3.3783917 0.10853621 -2.2643585 4.28849 5.2878513 2.737419 4.186319 -1.6963079 2.547717 1.7340277 3.7519534 -0.046435386 4.3983502 2.0754645 -2.5983474 -2.7289793 -7.644145 -2.9559228 3.2841654 -5.2391863 -6.792744 -2.1558328 -4.27715 1.3130244 -2.7823954 -1.7954035 3.9399545 -0.46989918 2.002754 -2.8323355 -0.48490113 6.792967 -1.6128082 -1.0803537 -2.6036825 0.77486116 -5.114309 -2.9270391 -1.4751594 5.1208615 -0.888586 1.8811895 -3.5312793 1.3394533 0.9411448 5.0983977 2.256904 -0.64411277 4.363854 0.45393154 5.181735 0.79901445 -11.016923 -2.0181122 0.014012832 -2.8964944 -4.78809 -2.8714836 2.5932224 -0.62780976 -1.0155233 4.348601 1.9250013 3.363276 -0.36080867 1.8600271 3.3267586 2.2831469 -2.177602 8.877408 5.906942 2.0587184 -4.706147 2.8706138 1.0524049 0.1885168 -5.3642263 -2.680438 1.3547939 5.5299296 -7.2223454 -1.8827262 -0.9645303 6.2399144 -1.4843116 2.0659525 -5.3111873 9.385881 -3.2488687 1.4043164 -6.332911 -2.5385838 0.89503473 3.1063232 3.1376626	5-amino-6-(5-phospho-beta-D-ribosylamino)uracil is an N-glycosyl compound that consists of 5,6-diaminouracil in which one of the hydrogens on the 6-amino function is substituted by a 5-phospho-beta-D-ribosyl residue. It has a role as an Escherichia coli metabolite. It is a N-glycosyl compound, a ribose monophosphate and an aminouracil. It is a conjugate acid of a 5-amino-6-(5-phospho-D-ribosylamino)uracil(2-).
25127112	1.7336416 9.843968 -1.7904471 -1.8253984 1.442951 -5.705289 -8.367012 5.7815166 -0.053215295 4.8535476 5.5562754 -6.695422 0.65831494 10.703851 1.8110886 -0.901989 5.3345127 2.7384484 -13.8852 8.082195 -7.1667433 -0.9039159 -9.073141 -4.681656 -6.6961045 0.86872977 -1.9854348 9.309875 -2.8523948 -5.6697826 1.2914166 3.1075683 4.000427 5.2468505 7.9066057 0.47551382 4.4689364 4.5430717 1.799976 -3.3268466 -4.565531 1.4269191 1.2712516 -2.1472957 -6.190459 -0.52723837 8.572663 -3.6288986 -1.7534792 -0.13805324 8.110949 -1.1102532 3.6825943 3.9090946 -0.24024731 -1.2734032 -0.18679613 -2.7732244 -6.39772 -4.8144517 -0.4831199 -5.042892 2.991599 7.9116807 -2.332721 1.9720583 -2.435692 0.5751177 1.2231433 3.2139642 -1.8979068 4.806453 -5.83302 -1.692682 -2.9118657 1.7993631 -5.202625 7.485367 5.8905654 8.994599 0.17762724 -2.6256187 2.2948225 7.7295647 -3.5467837 -2.2713912 8.321956 -1.9889333 11.198393 -5.283033 -4.0008764 -8.541329 -0.9943602 -0.5736544 -1.2828645 3.6703568 1.1029454 -2.1709497 -3.8486876 1.8222208 1.2329988 -1.5652959 -7.250798 -1.9887556 4.228832 -1.0468835 1.7170676 -1.4221861 -1.7980745 8.637139 -4.2847996 -3.0305493 -1.0538099 -3.4901695 10.294283 -5.3775377 2.7194707 2.2046506 7.016689 8.385306 4.8894167 -2.2589166 -12.698597 0.31600183 8.714405 -6.3157997 12.737617 5.9321737 1.5595576 6.0405364 6.81569 1.9217262 -12.01718 5.7812123 14.086543 1.1650652 2.9600122 -5.7224417 7.8353643 9.465589 -0.18700832 0.5827568 4.3096232 7.7475305 9.247896 -8.596829 -5.8768873 10.068454 -10.836795 3.361116 7.9191957 -0.7427368 -13.041215 1.7034495 -1.4135538 -0.39838552 6.4836493 5.8443847 5.0047603 -7.084644 -0.8340021 0.60149604 -10.941164 -2.3881469 0.78873754 -11.042523 13.988838 2.653552 -0.12661469 -2.9326622 -3.9310884 -2.2617354 10.200577 -6.2802334 2.7406383 -4.094703 3.2593942 -0.50422704 -1.5848459 0.44121587 4.7425723 -1.7618862 -0.7970498 -2.3838692 9.763099 -1.7212437 -2.8036132 1.812701 -1.5491315 -0.91388744 15.640375 3.1553614 -0.29013446 -5.6180644 -4.8095355 0.83827853 0.42255828 -2.7407072 -0.52640384 -1.9014813 5.9145617 -7.0451937 6.162562 3.5163243 2.3823395 6.8148384 1.0461798 -1.3170434 8.460181 8.042302 1.793539 8.159878 2.6151345 5.9129863 7.0835323 5.57596 -1.5494723 6.15524 0.77457756 -0.43904603 3.1210556 -13.448616 -5.0903573 -3.827174 -6.6086154 -2.4515858 2.0029476 -5.843235 1.3769249 -1.985152 -4.9474707 7.1748257 1.3555021 -0.040359437 -1.6335039 1.7727423 0.8560718 1.4961224 2.0442457 -1.7483661 1.9465073 -9.369179 -6.894552 -0.16543302 1.4599328 -1.8194497 3.6767237 0.24165906 -4.649868 -0.52300847 4.4433026 4.0694275 8.824617 1.4833628 -4.167305 4.8766484 4.0926003 -12.11296 0.7928934 -5.4322505 -5.235109 -0.39593378 -6.7016506 2.6470342 -5.2971807 -3.47479 0.50421953 -1.1967555 3.474589 2.121684 1.9643507 1.4352525 1.2006073 7.065938 15.471664 -4.744108 1.826431 -0.4515026 -3.7843142 -3.560051 -2.9842327 -9.526018 -7.0904593 4.0616345 3.852516 -8.534579 -0.5827081 -3.7792263 3.1241593 -1.6569729 4.2126293 -0.22267544 7.52983 -4.4228673 0.62744206 -7.1680617 -1.227346 3.775399 2.3264415 4.819567	Ruxolitinib phosphate is a phosphate salt obtained by reaction ruxolitinib with one equivalent of phosphoric acid. Used for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It contains a ruxolitinib.
22848660	4.3406725 9.8944645 1.1995387 -1.9186668 3.2710688 -11.9763365 -6.19749 8.027494 6.117304 6.089594 6.4020624 -8.716978 -3.133812 9.096245 4.064158 -1.8285064 2.1194189 -0.75154555 -15.827595 5.199695 -8.113394 -6.2311773 -11.602968 -3.1009881 -7.815536 0.8228829 -2.846691 6.3924623 -0.10465258 -7.246606 1.4654202 1.639897 2.3183577 3.1185198 10.051537 0.22065936 1.4347599 6.629266 1.7975197 -4.160281 -6.9224467 1.591834 -0.76081944 -1.9231697 -5.2273164 0.8013621 3.7509675 -0.23186192 0.2403178 2.7947674 8.018787 -4.236105 5.4900303 4.4490314 5.9581614 -2.806053 -1.108752 -2.9883935 -5.8343906 -4.8869133 1.7227883 -2.9732404 2.4141338 3.8781502 -2.7652423 -1.0948994 1.0951647 1.493138 1.568297 0.9514315 -0.43236136 1.0119383 -7.309758 1.1218475 -1.0473866 1.2422029 -8.044421 6.394904 3.358799 2.8526814 -1.5879236 -5.0158668 1.7599226 3.5891678 -1.623364 0.088256866 8.289093 1.6139565 5.8488517 -5.961656 -1.9774054 -2.5433686 2.006264 -2.5233169 -4.0066347 0.6655429 5.441307 -1.2148501 0.29908332 -1.9748328 2.0170972 0.6017504 -7.074766 -0.11801794 2.8686628 -1.2764273 3.0120683 -2.3869555 2.6506605 7.6575937 -6.528004 -0.78026843 -1.0689778 -2.6275725 11.174942 -1.8616927 0.09244614 -0.04379773 10.06528 4.364736 9.329447 -2.360817 -15.062647 0.07110554 7.544111 -8.300095 13.8966465 5.332427 -1.4671335 6.7042036 2.5110972 2.0782986 -9.298118 8.806436 13.639257 2.6196663 5.613062 -2.1323223 8.762889 8.791086 2.2723644 -1.9260728 2.4034102 6.3059626 10.5669365 -5.0109725 -3.0680954 12.693921 -10.333105 1.3777953 8.512628 0.9214945 -12.862546 -2.0935605 -2.1920338 2.3083284 9.781276 8.254148 7.815071 -4.115854 -3.646241 -0.8394058 -11.378749 -3.2922106 1.030274 -7.82629 15.24992 4.142036 -4.9104753 -1.9661595 2.966952 -0.5971377 8.428963 -5.509656 2.1909275 -2.0747178 4.9850874 0.4125266 6.188909 2.6431725 -1.6099842 0.79064393 -0.31118876 -4.3663545 6.6981134 -2.4556828 -0.49153638 -2.8204422 -0.17205408 -3.129359 9.219594 1.7778035 -0.8471681 -0.9430477 -4.701727 2.1437933 -2.4518843 -4.581978 -2.0985465 -0.8083191 0.3313778 -4.0892787 5.724128 7.2032704 3.5512717 2.9224 1.3844272 -5.2920938 6.4947486 6.3450866 1.9688101 3.1406171 -1.0634239 6.7368774 -1.4610579 6.6731668 3.7905426 4.705 1.6269468 -2.3511415 -0.99377024 -13.131026 -4.1282725 2.0104523 -5.3106556 -7.1579843 -0.8620573 -4.481312 2.7747629 -4.84703 -1.284851 5.527655 0.7344414 0.25870496 -0.70866466 1.5566237 7.6462183 -1.6817404 0.2099934 -3.293605 1.5000577 -5.303614 -3.8550005 -0.6234703 5.2191186 -0.010668203 1.1254038 -2.2862644 -0.22249644 -3.1317956 4.5078197 3.8205075 3.811553 -1.2230375 0.4511488 5.9730997 -1.059713 -11.2622 -3.4226196 -3.2205112 -3.2846591 -1.553712 -0.2883072 2.8833256 0.1795775 -3.0235972 -0.3033184 1.3293113 0.2888806 1.1943067 1.1924801 4.776737 5.6090693 -2.4185302 12.170876 0.66303486 4.3916025 -6.277465 -1.308405 2.5397358 3.5900059 -5.765548 -1.5236458 0.022825867 2.4854665 -8.792418 -0.7748689 -5.3663263 1.5236791 -3.968416 4.0012307 -0.33462194 6.6976805 -3.6758993 1.0225977 -5.5797706 -2.3670142 3.0498362 -0.3381709 2.6168656	2'-deoxyadenosine 5'-monophosphate(2-) is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyadenosine 5'-monophosphate (dAMP). It has a role as a human metabolite and a fundamental metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyadenosine 5'-monophosphate.
131953107	6.696054 5.972559 2.1389909 -7.4017787 -6.443296 -6.1653395 -6.753729 0.37982547 -3.7765918 7.7929792 12.971288 -6.2928534 5.344469 7.1249967 3.7388067 -5.4643493 8.705746 -1.7142689 -11.242148 4.130964 -1.4846284 -8.843822 -4.767635 -7.2803016 -8.222169 1.4334533 6.8814106 15.641104 -2.9976194 -8.219819 -1.5411425 -0.13883951 -1.2744365 4.5392346 12.808445 3.679622 1.9569635 2.9877694 1.2531767 2.8089716 -0.09407951 0.3881042 4.8483143 -4.4329925 -0.47929746 3.4202497 -0.38599515 -1.6445917 -1.1798795 0.16546893 8.162433 -1.7290789 0.69693166 3.652733 1.1253557 2.2019675 -2.7377086 3.5071197 0.12188581 -2.4689844 4.490499 -1.7752686 -2.0658593 8.154648 -2.331701 1.9243793 2.325292 2.7133024 4.0654535 -7.2876463 4.7849083 1.7319499 -10.297973 -2.7211747 -2.7639887 -3.859457 -7.6810527 8.690149 5.220777 4.684915 -3.7875025 -2.904596 -1.0161527 7.389983 1.4504077 -2.2180583 -4.181141 -3.8139184 7.7468386 -3.04353 0.97148556 -0.30946028 3.0542707 2.6906722 -1.5804099 2.1099718 1.6516957 0.5674625 -4.325794 0.009678114 5.40694 -7.1698146 -6.034139 -1.0468055 0.20387857 4.631085 -2.4577928 -3.7644725 2.347963 3.795917 -3.2395184 3.3601177 -6.743671 -7.0153613 5.0974727 -5.479802 -3.0556889 4.1407957 4.2300744 9.542794 6.5529633 -1.3816148 3.7382977 -1.3705099 5.413353 -12.178548 8.00576 4.4317226 -2.6022816 5.9457107 1.3441701 -1.8160901 -10.551099 3.8787158 7.7703915 0.9592888 1.721496 -1.7591001 13.32076 8.857844 -2.2493694 0.9362171 0.44020468 4.9421353 6.351447 -14.937447 -6.756528 6.5950584 -3.345965 -2.507378 -4.807933 -0.028270245 -9.215496 3.8900344 5.456643 -3.926318 0.77039266 6.5495224 9.42729 -5.6615415 -7.5352497 5.7542458 -0.16622908 -4.837288 1.0442082 0.5596511 5.9174995 8.613852 -6.0268292 -0.5784751 0.34416267 10.33804 0.014569089 3.541017 -4.0564146 -0.72835124 5.4890566 6.175169 -1.3516322 -0.4554825 1.0001646 -0.89486235 -9.548631 -1.1307912 0.58713883 -1.6094556 -7.9129066 1.6501935 -1.6162305 0.30280235 6.0842514 7.5464363 4.113093 -3.0813541 4.364048 4.594291 10.023589 -3.7665977 4.1019354 3.349054 2.6429412 1.8800563 1.8560464 5.8896604 -1.6008282 -1.7953411 4.4935474 -4.133886 5.638284 0.52856374 -1.0771478 3.5320208 2.5009937 -4.192421 5.55769 -1.9154735 0.42077744 -4.2383113 2.3973389 1.7484806 2.7441957 2.772092 -6.640565 2.5484567 -4.910081 1.0159577 -0.07744749 1.7736604 1.1517462 3.5545554 0.61836314 4.369765 1.4938076 -4.3576965 0.3593646 -3.3075197 -0.48789445 -4.4077435 -4.97501 -7.806271 -2.5842412 0.1301497 -2.7869132 -1.8485286 -0.95529264 2.6714234 -2.719875 3.334733 -4.1356673 1.870113 2.610206 2.4847238 -1.278581 1.2946459 0.79080296 -0.7980792 5.3081126 -2.2915723 -1.0721756 -4.227299 -2.2610111 -4.679385 -5.439348 -0.9738764 -4.813234 4.1811852 5.848599 1.7378511 4.083418 -2.3997827 -2.2171435 -2.41793 1.7030551 6.561688 -1.3943266 3.0612316 0.4642754 5.239549 1.0334692 -1.9221169 -10.507459 5.5014305 -3.2369704 -0.14260663 1.3055606 -1.0469555 -2.863245 0.5641152 5.9938397 6.134606 4.66939 1.5255449 5.310798 1.8652595 -2.8055894 -7.7386956 0.55298084 1.5399109 4.218158 4.661581	All-trans-4,16-dihydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-4,16-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4,16-dihydroxyretinoic acid.
25058191	0.8359629 3.2864223 -1.5765288 1.6269532 -0.13021025 2.3318045 -3.02628 -1.3589402 -5.09209 6.5520587 2.6424923 0.07259479 3.6506274 2.9516227 1.267445 -4.8960667 0.35942903 -1.5603712 0.22904286 2.5187225 -1.4271636 4.3819838 -5.258715 0.8918864 -2.7294023 -0.27635205 -2.3322344 -0.123941615 -0.0044908524 -4.561215 -5.2042637 1.0920148 -2.273375 2.274763 2.847187 -0.55866253 2.845985 4.389205 1.2127826 0.16855371 -0.033152595 -2.6624115 2.8750722 1.7455943 -4.199408 -1.2441826 2.2055912 -3.8442736 -6.483547 -5.2717795 5.851062 -1.1460812 2.7299824 1.1138943 0.2116802 1.3962187 -0.913518 0.50409377 -2.5073586 -0.8572656 5.9841175 -1.0476915 -0.62866557 4.6289697 -0.79947495 4.248877 -3.4363766 -0.5299946 -0.8424679 0.4529478 -1.207723 3.6206977 -4.6098585 -1.3243446 0.38336763 0.7032229 -0.3456108 0.19430482 3.009958 2.2518063 3.1599896 0.7701704 0.64209193 6.5269446 -4.2214446 -2.0729766 3.8740997 -0.94802773 3.0359745 1.5963726 -1.902181 -2.9826362 -0.6006017 -0.20576334 -4.9964523 2.6002698 0.411664 -2.2232697 -1.9200244 1.964253 1.1023307 -1.6663933 -1.7249275 -0.5842879 0.13461804 1.0566819 1.7174726 0.25479165 1.9166626 3.3947701 -2.4262989 2.6720881 -4.193503 -4.6251297 0.7369894 1.5983901 -1.7600992 -1.935355 -0.16349652 3.0366426 1.974457 -1.7764212 -2.5550778 2.1892824 3.0478125 -4.5704455 2.3216186 0.42435455 3.2509787 2.2844336 1.6485368 -3.4726114 -1.3400595 -1.0738502 0.26767886 -4.4726305 1.0455627 -3.2581496 -0.010505199 -2.6366198 -1.8733976 2.8664243 5.7190137 2.3011262 2.8634326 0.002530273 -2.270229 1.1429372 -2.817612 0.1363617 -0.9329271 -5.9995246 -4.928513 2.040382 0.87692285 -3.4082108 -2.5686235 3.3610125 1.0339928 -0.5353585 3.9059362 1.0896184 -3.860256 1.8809679 0.32348698 1.0160443 2.4089768 1.1421491 0.760192 0.12696452 -1.9274032 -3.2031496 0.9317783 0.46393287 3.1982145 -1.799797 5.798701 -0.28895316 -1.8601574 -0.57363385 2.4902225 2.6954288 0.2579883 -4.5282106 3.4939091 1.7602091 -9.862159 1.8931131 1.5947866 -0.67507035 9.482236 2.6631832 -1.9278092 -4.8647084 -0.55010545 1.9540188 7.5474 0.76040626 2.7354538 1.5526891 1.8394746 -3.1606517 2.792665 2.5653102 3.091539 -1.3703266 1.7419984 -4.1886168 4.62855 3.1189954 -1.6569974 7.2375135 3.2735949 1.35132 6.882757 0.23001042 -1.4079338 2.6593733 0.09300729 -0.9950363 2.0959265 -7.776053 1.4862049 -3.331844 -7.4334025 -3.314965 1.6190051 -2.3259263 2.595449 2.6812625 1.4618367 5.2865224 2.855026 -1.1848013 4.478998 1.7755384 -2.6499665 -0.010675139 -0.8744124 -3.1383495 2.2410524 -3.5522263 -2.1131752 -1.1432052 -5.3468795 -3.144157 1.3377234 -1.6045699 -6.5236096 -0.6816412 0.20045987 4.389263 5.0552435 1.8823862 0.9650414 1.7587473 2.0574093 -2.7266266 -0.4043993 -2.698963 0.10693087 0.64520174 -3.2342134 -1.0118618 -2.1669707 -2.8187582 0.59846956 0.7079551 3.2373934 1.9260712 -2.7142103 1.9330018 3.1444347 2.8061292 4.083949 -4.200434 2.243513 5.6919427 -1.6227005 -4.5785675 -2.8160417 -2.7639499 -5.838427 2.0559335 4.160912 -1.9073532 -1.4586093 2.086791 0.27288747 0.43002215 4.2808504 1.3131337 2.6921625 -0.25536472 1.4241152 -1.7149317 -2.3718052 5.8425593 3.0887904 0.09686153	Titanocene is a bis(eta(5)-cyclopentadienyl)metal(II) having Ti(II) as the metal(II) species. The parent of the class of titanonocenes. It is a bis(eta(5)-cyclopentadienyl)metal(II) and a member of titanocenes.
53239716	-3.0156384 5.680421 3.5641904 -0.6514531 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.5404036 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.548972 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112024 -0.076742254 -5.898839 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913382 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.55779505 -12.216718 -0.6363133 7.9330125 3.096451 -1.5401484 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.3164284 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.3575335 0.092229664 4.7523613 -11.119013 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366776 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.02425 1.6792965 -8.6778755 0.43218178 0.8979102 -3.1821642 2.6438665 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067774 4.6267266 11.323122 4.1730094 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.3243895 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.88192946 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949246 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.370692 4.993473 -5.5491195 15.249858 -1.4909297 3.4862492 -13.641369 -1.9073099 -2.9195173 7.5373664 3.6764083	Beta-D-GalpNAc-(1->2)-beta-D-Galp is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-beta-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.
17754024	-0.50656223 2.2343898 -2.2397382 1.0886629 -1.379035 -5.586767 -3.8972151 0.46914494 1.7329566 3.419837 -1.937723 -2.464024 -0.932794 2.7292583 2.627656 0.27620885 1.6644481 -1.198449 -4.8827996 4.2327404 -2.5643535 -5.622009 -2.2505784 -2.5491543 -0.90203553 1.3581362 -0.68695945 1.7168777 -0.7652579 -2.9453533 -0.5916664 -1.1834604 1.7803835 3.861401 3.433247 1.7284031 -1.1449585 2.8540387 -0.16682675 2.5885546 -2.8004723 2.5668807 3.070388 -0.04239872 -0.21303008 -1.0851103 0.72757447 -0.99089265 -2.2310767 3.4522758 4.0044475 -1.8275311 3.1308863 0.31507623 2.5025938 1.1358509 -1.3940079 -0.18182294 -1.0237868 -0.9818563 1.9850086 -3.8031511 -1.0276753 2.913955 -3.0042646 0.07619713 0.19594193 4.761682 -2.1256251 -0.5102196 1.9232162 3.4985256 -4.1608305 -1.3142849 -0.4620551 -2.643389 -2.343453 2.3981013 1.4942622 3.8571537 -1.3584898 -2.2335527 0.7474387 2.1317668 1.7218633 -2.6399007 0.6693222 0.24116519 2.909272 -1.3264285 -0.4767665 0.14573823 0.45218498 1.9644132 -1.109138 -0.47311908 0.16202638 -0.97523326 -3.1773932 -1.7683614 0.8643138 -1.7174013 -4.1467705 -0.1494599 4.303709 -1.1736313 0.80747557 -1.3803774 -1.019921 0.16400492 -0.5861113 -0.056587063 -1.3099558 -0.25838926 4.201072 -2.0342572 2.1127965 1.1401489 3.0394132 2.2233157 2.102505 -1.2716128 -3.4180484 -1.5222014 1.973911 -3.1904452 5.364102 1.7119346 -3.2903323 1.4773104 3.5144987 3.0827544 -3.3367977 2.3836114 6.0571594 1.9594204 0.4961373 0.10100861 3.382657 4.0006638 -0.23168756 -0.84533566 -0.93457687 0.97828394 4.998006 -2.4355729 -1.9805725 2.4971893 -2.424616 1.3338937 2.9990346 -1.8857957 -3.9617157 0.47401252 -0.36733133 1.5305934 5.673999 1.2321811 2.03849 -1.7049053 -3.6016397 -0.51093507 -1.4386133 0.2663195 1.8673236 -2.6863356 5.878286 1.7520257 -4.227721 -1.4612998 0.77191865 1.0105462 3.2398365 0.23107822 1.5182742 0.09190902 1.6666777 2.569449 0.15608492 0.64749634 0.773335 -0.53527117 -3.3296354 -2.1635897 2.129576 -2.1238053 -3.676434 -0.5494373 0.72745097 0.43924275 3.4010122 0.2997602 0.5424176 1.3825306 -1.8528144 0.84657365 2.4268277 -0.34089747 0.73232955 0.29341605 -1.6062763 -3.7928548 1.2444302 3.706689 0.17631257 0.17447126 2.7438464 -2.012371 2.474523 2.624315 0.631074 2.3951526 -0.56177896 -0.5025881 1.0345411 0.8793284 -2.4387953 -0.008775296 1.390029 -4.318255 -0.33264753 -2.1049871 -1.8015937 2.1051514 -2.8376594 -3.16679 -2.195383 0.30952677 0.2599726 -0.7811345 1.7031119 3.571022 0.61998504 -1.407564 -0.35008883 0.7173571 2.8533263 -0.46000075 -1.6284478 -1.9202522 -2.2106805 -1.4273129 -2.1979394 1.7408425 -0.33981872 -3.1352065 0.3145542 -0.63936144 -2.4164221 -3.2721512 2.3639789 1.2319868 -1.6625273 1.9548104 1.9510951 2.1550946 2.5993996 -4.203668 0.9425632 0.1348939 -3.1510806 -1.4274087 -2.4192538 -0.79527384 -2.1395743 -2.0974286 2.6172237 0.35734063 0.06825607 0.9282412 0.43513367 1.6231121 0.09017059 2.1186557 2.168895 -0.7066906 1.1620042 0.16438991 -0.1648129 0.3174887 -1.232643 -0.89794993 1.6624495 0.8643162 1.6747663 -3.6785285 -0.81818813 0.58627576 0.19050296 0.5370088 0.609913 -2.3784943 3.949499 -0.2617567 -0.60627395 -4.820437 2.3739676 -1.5612472 0.66466624 2.8375807	(2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has R-configuration, whilst that attached to the hydroxy group has S-configuration. It is an enantiomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
134692103	6.993069 4.8986554 -1.5473801 -3.4539204 -9.592454 -2.5854187 -4.841143 -2.135294 -0.21093377 11.002992 13.340878 -9.59688 -0.35453868 17.029442 4.617787 -0.5201075 16.7603 -2.7556386 -11.841476 5.151272 -6.934984 -10.696319 -5.7195067 -1.9071126 -12.625982 2.7383285 0.7581333 22.383053 -1.9703182 -7.4602823 2.4941971 3.0291812 -2.8560653 9.261617 14.653293 2.4039097 -0.110538825 3.8620098 -6.891636 0.5855118 -4.6140018 2.1844804 12.873198 -7.3362427 -3.9175358 -3.7581384 4.389372 -2.5701346 -1.4437224 5.2451606 7.401869 -4.1903973 6.0437064 1.0112276 2.6274745 11.553032 0.96924704 7.510071 -0.9003147 -3.41674 7.9436073 -11.197569 -2.8981755 15.396093 -2.6836267 -4.4946127 5.587565 4.823675 3.753756 -5.9644856 -6.354818 2.3119311 -10.49531 -0.9070674 6.327911 -3.5173688 -1.6635273 13.567736 6.4396853 4.9581175 -3.121962 0.043208748 -0.80849844 10.915433 4.8713884 -7.091331 3.4638314 -6.3019943 17.408287 -6.044423 4.822883 -4.3068247 -1.6529232 1.5749937 -1.0361521 9.403625 0.06374215 6.4138527 -4.779828 -1.2101898 3.1795924 -12.257736 -5.836744 1.5021756 3.301542 6.895967 -9.653055 -7.713585 -2.8975585 12.229927 -11.569642 2.9356146 -1.6653526 -4.4901385 4.410059 -3.9612389 -3.143871 -1.5659925 6.604814 11.161078 4.9623694 4.3598742 -1.0021698 -1.5845705 9.943061 -16.067047 12.172349 5.9673686 -5.478668 13.247374 4.830686 -1.3573617 -12.361171 1.2831204 8.81449 3.6217232 3.8002288 6.4829583 12.748019 8.252115 -11.175671 -0.41428348 1.0992727 6.7312536 2.4652903 -12.706202 -9.395869 6.0557942 -6.043773 -1.2602571 -7.9667773 -7.0969315 -11.422563 6.872156 5.481005 -2.8273895 1.1684337 7.03814 10.324748 -5.361123 -4.0186377 4.4765153 -6.6879597 -7.1091857 -13.5801115 1.9236227 9.238926 5.2248673 -5.4909024 -3.775836 1.7652707 10.041634 -1.4433489 2.7956655 -3.3273826 -5.555885 0.7265556 10.241946 -4.2623887 1.8239133 -1.5812255 5.4131784 -7.73456 -0.38467973 7.1370406 0.9414475 -7.025159 3.5734806 2.9753294 4.3205357 7.2132516 7.1077237 7.68519 -10.569136 8.117971 2.876381 9.288988 -2.9818187 3.4714303 4.567856 4.587542 3.8924134 7.4022646 8.208032 3.1697955 5.3490977 5.475547 -3.751157 3.7503672 4.2636533 1.2639267 -0.3739985 -6.663669 -7.28619 3.7723603 2.2649 1.5370765 -1.6696517 2.9922318 4.2553267 6.9638686 -6.153758 -6.166391 -0.029725641 -2.691853 -8.912311 -2.95278 2.0965953 0.7166728 7.416992 2.1025167 2.9010153 4.9186587 -5.8017125 4.3600154 2.484183 5.026443 -1.1686145 -2.518799 -13.645623 -6.9989967 1.7525543 -4.147613 1.0901244 -7.781619 1.6993595 -1.4915078 6.0764837 -4.865472 -4.183951 1.8389487 4.6647143 -0.15517226 2.2016056 -1.4853594 8.283239 6.25303 -2.3579848 1.323054 1.2414728 -8.344475 3.579696 -7.691448 0.39966983 -4.7336736 -4.0951223 4.768386 -1.2341925 6.3403087 -3.1909976 -0.393072 -4.0770407 -4.258185 11.207812 8.466755 -1.9370093 -3.2538888 3.6971247 -1.4201593 -8.799975 -16.093859 -0.9959168 -4.7990184 2.442112 2.120366 -5.0867577 -13.693308 -1.2167048 12.76496 6.7631035 6.6782355 -0.3396378 16.199442 0.46682847 -6.0157967 -15.051001 0.37436402 0.67961013 1.1858512 6.2433705	Sclerodol B is a 3beta-hydroxy steroid that is (3beta,5alpha)-4,4,14-trimethylandrost-8-en-3-ol which is substituted by a (3E,6S)-2-methoxy-2-methylhept-3-en-6-yl group at position 17. It has a role as an antifungal agent and a fungal metabolite. It is a tetracyclic triterpenoid, a 3beta-hydroxy steroid and an ether. It derives from a hydride of a lanostane.
86583354	11.2787075 52.223347 14.309167 -29.518478 12.472932 -71.867966 -4.011864 33.320717 5.198153 22.461655 26.070621 -45.556404 -17.397045 0.67673624 -1.335212 -18.298243 9.361465 8.723412 -96.34815 34.927494 -46.503963 -56.289852 -29.356647 -62.727337 -34.11335 33.69485 8.2259445 54.64445 -24.92658 -37.43271 10.676438 -27.100224 -3.5593097 46.344944 68.22886 23.724548 -25.94362 83.62406 -11.384526 25.122437 -40.385445 -15.746144 -9.022401 -17.303108 -60.39746 -4.781681 -9.855053 27.264553 -8.516964 67.51496 53.461426 6.727464 42.750034 27.812988 52.74839 -28.840183 5.1617465 15.73111 -16.62513 -26.538443 4.918614 -62.34905 22.36534 78.30574 7.8267584 3.9012356 15.108053 -0.26345938 22.23827 -13.567529 -1.0000665 11.281612 -56.417194 40.07522 -8.192604 -3.7926564 -47.599052 53.71503 6.999905 20.98948 -54.451984 -26.275534 -8.529764 32.58707 20.314703 -15.042645 41.685978 24.717594 77.973404 -30.669508 5.3762493 20.536427 19.511267 5.0825315 -9.57328 -4.929197 34.526405 -7.187944 27.91052 19.987038 51.67377 24.167976 -53.538727 -13.318391 -18.543612 21.546907 2.9919972 5.9432507 16.439865 60.871494 -44.26708 22.81595 -30.952423 -3.976387 44.17471 -18.927774 -19.793613 24.883028 50.395477 47.91224 63.52516 24.382772 -72.152336 -9.898678 30.277992 -98.20438 74.30478 71.009384 -20.40185 48.911865 53.259712 -12.8774395 -53.757072 62.10678 84.957306 -6.7007 32.071682 9.2116585 97.28919 30.935356 -40.095898 -0.17604277 1.0159131 35.782604 96.929085 -86.29011 -30.558187 89.21149 -62.33323 15.045705 36.822803 15.365633 -58.673557 16.471039 -21.952345 35.193123 77.58444 77.02166 102.23702 -17.301222 -78.81279 6.8722644 -57.9206 -29.957409 39.946808 -11.099336 96.68633 47.71727 -50.51252 26.916609 38.71175 65.74034 18.230106 -4.8404465 -21.200972 -4.6409736 99.09809 54.69959 -52.54975 -58.024635 -15.816967 4.492392 -45.40993 7.754292 41.080833 16.760675 -0.41765967 -10.767303 35.423046 32.62389 32.043774 73.92846 1.1716485 6.6321077 -2.999943 22.723242 19.08205 27.699911 15.820039 8.378856 -37.765892 -12.582613 36.66786 50.584026 29.416605 -24.855417 0.6419673 1.4791155 6.695573 34.49519 -4.8875613 -11.490612 1.7449243 -37.588776 -12.070163 16.931187 -36.941833 -5.403187 55.3948 -21.908047 -22.876616 19.311281 -22.973501 47.14962 -89.76094 -17.858011 -45.290733 16.503868 -20.487545 38.21514 4.9172587 23.69655 -21.17568 -21.726881 4.998932 4.3791037 77.21434 -1.8579779 -50.915176 -15.683269 -4.022152 -8.986886 14.878375 -17.520306 46.341026 7.767298 5.423237 -27.991 -21.06312 19.922176 38.68893 6.029015 -14.486433 19.493347 15.581071 9.117617 24.477692 -68.531136 -35.39109 -2.357616 -7.0299253 -38.10668 6.279459 -24.146206 41.815228 -12.123706 18.743038 -15.670492 50.72897 -24.499794 -15.127122 -6.196578 11.310182 -3.7000422 50.385033 74.82351 -26.75565 -49.643993 38.00115 -0.929026 -12.700643 -16.60488 -14.107749 -5.5112963 56.81176 -10.90502 -2.105981 -17.254509 44.98007 13.226197 46.6862 -15.408112 66.677956 -16.287003 20.717178 -74.18905 4.714334 -7.292488 35.48039 38.928368	3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A) is a lipid A derivative that consists of a linear trisaccharide phosphate comprising an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsA mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester.
136041715	-2.7524126 6.73925 0.5718955 -2.5113125 0.90786386 -12.291846 -0.9391128 2.4158986 2.1989996 5.2101507 2.0247586 -6.9881477 -3.470885 -1.3740239 -0.4273307 -2.9621618 0.52388966 -1.9429343 -15.805045 8.04744 -9.735953 -12.025282 -9.771763 -7.528418 -5.5924206 6.163744 3.0281947 4.7679877 -1.6329203 -6.2029376 0.5159754 -6.5095134 2.7306142 10.386486 12.937033 1.5149084 -6.3011613 7.7700295 1.886387 2.559184 -7.0116086 -1.6050558 -3.4211621 0.53276336 -7.0059447 -0.72562546 0.2468074 6.7812133 -3.690647 14.609913 8.058148 -2.9756646 9.04067 3.634293 9.233255 -2.4879432 0.18134275 4.8043203 -5.386713 -2.1611245 3.4104817 -3.7454917 4.192081 6.280056 -5.9334707 2.6073072 4.6057067 5.2835207 -0.27320048 -4.24768 -0.023196926 7.6970024 -11.362558 -1.2869409 -1.184697 -4.408647 -12.412049 8.013146 2.4005828 8.388932 -8.850832 -8.271867 -3.570475 8.142122 4.763435 -4.589717 8.021609 4.0061164 9.329859 -0.37857175 -1.3676163 1.6106904 -0.7694558 5.1046276 -6.167383 1.7348897 4.329938 -0.90103453 -1.9687076 -3.111891 7.8281956 -0.20232719 -12.130212 -3.2354097 8.549601 -1.3643614 0.87678236 -1.8824255 -0.8960453 9.23779 -6.73256 -0.71451694 -2.5872254 1.6696543 12.858933 -7.129096 1.0211121 2.3864512 8.602052 7.6162853 7.8657665 -0.55619955 -13.6407585 -4.622719 7.1501904 -15.2744255 17.674135 8.156605 -4.855891 7.900208 7.6638026 0.40237218 -10.67144 13.279628 16.067812 0.6712714 4.5038805 -2.587594 16.41603 8.390902 -3.9279864 -3.0481365 4.0960236 9.264392 16.096575 -6.4281015 -4.098246 15.425365 -10.690373 1.9302992 5.428192 5.3775477 -13.317291 0.10113573 0.3258403 1.0202116 19.12899 8.267772 13.660834 -5.933637 -14.528944 0.84178543 -11.513528 -2.7694757 5.331547 -7.738397 19.818268 8.481321 -11.272312 0.50308585 0.960847 7.939649 7.2308364 -3.3514857 0.12617387 -2.7393796 11.481302 11.512235 -3.8272848 -5.4615684 -2.083507 0.7114233 -6.450515 -1.4990119 5.3210692 -4.6211295 -0.9100288 -2.245028 7.709684 2.7551963 11.767891 12.036952 -0.07421678 1.2338946 -5.9153876 6.2992797 2.9901521 3.0345 3.7808166 1.4975644 -3.5314949 -5.0918365 7.0961437 11.639314 2.0007815 -0.81969905 1.6841112 0.13894428 1.256491 7.7069836 2.445747 1.559625 -0.74106383 -2.7580748 1.6435157 5.638133 -4.10455 -0.9102319 3.5290158 -2.4154668 2.5890346 -2.120928 -3.0226128 5.705784 -11.812867 -6.372844 -6.170136 -1.8639922 -3.001205 5.237689 -3.085876 3.5223756 -1.4018046 -0.90074646 2.2873352 1.1187347 10.888384 0.06992928 -3.9205554 -1.2992684 2.4887505 -2.5944371 -1.8694857 -2.6920736 4.4606104 -3.3002663 -0.09090306 -2.3988423 -4.941765 1.6075978 8.926139 3.5814207 -3.7480342 7.0912533 1.6650403 6.006297 5.09418 -16.05186 -0.9026559 0.27582243 -3.764649 -6.585026 -1.7631788 -2.1158211 1.2100177 -1.6530437 4.8803706 5.3859 12.904876 0.39374393 -2.095121 1.7878189 2.062175 1.9354599 12.309728 2.8360658 0.94619703 -4.847094 1.7433752 -0.53567 -3.2789621 -4.7073517 -2.2276585 1.2205621 11.3008 -7.4976187 -5.22875 0.46717706 9.515804 -0.51637346 8.463936 -7.3247886 12.750498 -4.091181 2.4537594 -14.427875 1.1458136 -2.3915133 6.019672 4.4727755	Streptothricin F(3+) is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups. It has a role as an antimicrobial agent. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin F.
5312441	2.1413307 3.3008678 0.8979029 -5.6236167 0.6757484 -3.3148577 -2.4049306 4.3855906 -5.240465 3.7782822 4.728394 -6.527084 2.1316094 -1.834784 -0.93149066 -3.8288984 0.6617979 4.8524957 -7.698936 -0.28486747 -3.0124626 -2.574278 0.52233577 -10.621838 -2.1095285 5.954441 0.69955206 7.804518 -4.939144 -5.0600805 0.17886484 -3.9344068 -0.3441571 5.3949614 6.441173 5.540774 -3.4823954 11.0348835 -1.3695749 6.2757893 -1.2426814 -7.0725355 -0.43972683 -1.7604728 -8.478103 1.081806 -1.7516432 2.462677 -0.9486629 4.7056813 5.445408 3.5095503 5.3532004 5.5413814 2.8184805 -5.845972 0.49848393 -1.0801976 1.1393445 -3.2267082 -0.76839757 -8.891764 0.38313645 10.74795 4.382649 0.62106365 -0.2861232 -1.1359307 3.463258 -3.184219 1.1267912 -1.4723824 -3.8922005 3.9345915 -1.4266151 0.4388799 -0.979883 5.213632 2.0526276 0.9095098 -4.9664574 -1.3167808 0.8411208 6.8463306 1.4765763 -0.50891536 1.1178337 1.9545184 9.365527 -5.698157 1.9863467 5.450177 5.8417225 -1.108398 0.27371693 -1.1356579 0.71606785 -0.21216416 3.9812982 5.262135 3.7453194 3.0349119 -4.6180973 -0.8403019 -7.115482 5.1161656 0.71034974 1.0590926 3.5003834 6.978242 -3.7762191 4.531476 -7.683306 -2.4166288 -0.3115544 -0.4059791 -1.7186252 4.2113495 4.768298 8.372153 9.645855 2.7998154 -3.1692824 -0.3458389 3.73008 -12.675069 5.639115 9.137323 -0.4852241 5.7652287 9.366555 -6.2341743 -3.3674362 2.6557634 5.8075533 -2.6206355 3.6399863 2.2024643 11.6436405 0.70017165 -5.306264 1.2980052 0.7324469 4.262384 8.452086 -13.178613 -4.8091555 8.495191 -7.313562 0.91058767 1.2375917 -1.0876334 -7.040689 2.6966422 -3.641478 2.6931453 4.22247 8.330743 12.482104 -1.0961254 -9.488364 2.8535178 -3.9550443 -5.768317 6.3842883 0.4841345 4.360362 8.374327 -3.994664 5.895275 3.1646416 6.718962 -0.6029096 1.6891806 -1.890398 0.110275224 11.1376 3.8415525 -9.4149275 -9.153601 1.3108267 0.95818055 -4.0584707 1.2413175 6.7030287 4.0742435 -2.768173 -0.08490277 4.0667825 7.278632 2.1190763 10.507459 -1.8371161 -1.14779 -0.06983629 2.2392972 2.4001882 5.5124774 5.0016108 1.4208293 -5.175945 0.073825404 2.5906546 2.6513138 0.82222515 -6.3525534 0.9946233 -0.56254464 0.98867834 0.19249685 -3.6438282 0.8677621 4.7920685 -8.606126 2.4886029 -2.6484208 -5.1007185 -3.059195 7.359388 -3.3130105 -3.2319934 6.4143744 -5.141387 4.6860538 -14.981718 2.575152 -4.5918045 0.5230198 -5.2815366 5.645237 0.91473657 1.2640989 -4.0015583 -3.8505657 0.64156616 0.6829772 9.190401 -0.43368033 -4.301268 -0.6987846 -1.6720892 -2.315449 2.1288135 -1.3239006 1.7217828 2.500957 1.7452884 -1.6247871 -4.0836377 7.1138716 6.073537 -1.1100767 -1.7273606 2.0246863 1.7275554 -3.0963988 6.5773344 -5.540402 -6.2103744 -4.492829 1.7762034 -5.18149 -1.8372737 -3.2852926 3.484063 0.6752943 1.9938493 -5.7336655 6.4314384 -2.732109 -4.7507963 -3.0056536 1.6499153 2.7000031 -0.6106893 9.477001 -3.3407245 -2.2294455 5.4371524 -4.3246965 -5.6623845 0.9645064 -1.896885 -2.075761 6.698545 3.8595939 1.3111043 -1.5973302 5.9639482 5.5866885 6.8949127 1.4617271 4.7018056 -0.3433576 2.8668377 -4.888482 4.750483 0.024833709 3.457589 4.1483335	(13Z)-octadecenoic acid is an octadecenoic acid with a cis-double bond at position C-13. It is a conjugate acid of a (13Z)-octadecenoate.
118796897	-2.179359 4.076222 -2.7223847 0.33038902 -1.929821 -3.5707448 -2.7479806 0.74028844 -1.588677 1.8717837 1.85291 -2.2814698 0.16167727 4.1102157 1.3192544 -0.7342624 3.035127 1.2878752 -5.9958205 2.165459 -2.536135 -2.2645981 -0.7279513 -2.2388217 -1.6420119 0.029279262 -0.5733098 3.907283 -0.4635362 -3.308136 -1.3556321 -1.0247883 1.2673337 3.0617971 2.953062 2.5668488 0.59342796 0.6219029 -1.1646017 -0.19485667 -0.73352224 1.7303609 1.2057633 -3.1955833 -1.7205465 -2.354487 2.9959183 -0.512977 -0.26195878 2.0132225 3.6492457 -1.128956 2.2488968 1.077477 -0.7002884 0.29046524 -3.0744658 -2.1422741 -2.5124094 0.5782349 -0.7005473 1.7119278 -1.0265057 2.5310287 -2.2522962 1.4490852 1.0982444 3.3291776 0.11362469 -0.8418696 -0.502443 3.039606 -2.4509525 -0.6930858 0.35988757 -2.1914878 -4.4688334 5.0720677 3.6193318 5.7613044 0.44280234 -2.1184773 1.5728691 2.7537973 -1.0465156 -1.2039444 1.3651322 -2.8498383 4.192233 -2.3828952 -1.1211847 -2.0569339 -0.12146557 0.88803214 -1.516339 1.6632959 0.22276916 0.024682485 -2.2850146 -1.5638543 -0.79785997 -3.2289264 -3.8562214 -0.79308766 4.2113523 1.0506474 0.5354266 -3.176881 -0.15485105 1.7114637 -2.2252338 -2.8192348 -2.526121 -2.1839454 3.9382815 -2.6291919 2.1748362 1.0298659 1.4586706 3.291294 0.94650906 -0.06929247 -3.061095 -1.3552381 5.2425065 -5.505951 4.970344 1.7864503 -0.5545193 2.1925097 3.578963 -0.9155548 -4.724925 1.9363514 5.574628 2.0593123 0.69356155 -2.785975 1.4793344 4.968943 -0.7023177 -0.56627643 -0.79800516 2.7929547 5.26269 -1.80232 -2.079567 2.437659 -3.98199 0.02608668 4.4223456 -2.0452058 -8.248028 0.9389385 -0.5021088 -1.6212561 4.1187024 -0.3380979 1.0275372 -5.5738792 -1.7529095 1.8327904 -2.8733332 -0.29312867 2.4115784 -1.649435 6.3489146 3.476605 -3.8009505 -3.2349253 -0.880912 1.4156525 3.1290302 -0.47393346 0.58078074 -2.7628744 1.9337549 1.3540127 -1.9194142 1.5102048 2.0564172 -0.6193147 -3.8481123 -1.9022298 1.6104829 -2.235427 -3.875545 2.43118 0.097923905 -0.97318465 3.8611236 1.0397623 1.121959 -0.7487978 -1.7966264 -0.70856506 3.4865131 -0.6076735 -0.46248788 0.9202155 0.9024402 -5.1865687 1.8749115 3.5074544 1.4284924 1.7535074 0.6253659 -1.8188528 3.0404718 1.3534018 0.61540794 4.5500355 2.1019437 -0.65539 3.511234 0.2501441 0.39923218 1.3971336 -1.2170272 -1.416573 1.6511643 -5.01262 -2.2445445 -1.5711002 -4.149975 -1.1025338 1.9374584 -1.9371992 0.6441758 -1.8835489 1.4243181 4.741317 2.2810154 -0.9257156 -1.3687251 -0.64784044 -0.819875 -0.67405987 0.29998323 -1.7682692 -1.1630522 -3.7326925 -2.8731408 0.8536703 -1.1230037 -2.579533 1.7488878 0.374273 -1.8719227 -0.07557559 3.0871198 2.8879192 0.8063105 1.0448093 -1.0123382 0.7050657 3.3112721 -3.2145805 0.1252076 -2.3339336 -1.6911184 -1.9694259 -5.0883493 0.30810124 -4.695656 -0.56231517 0.85393625 0.6123167 1.7183444 2.2053452 0.6056832 -2.047147 0.10657129 4.317704 4.3761635 -1.9991117 2.1161408 2.9111574 0.21076071 -2.1162503 -6.3054895 -3.9241984 -3.2929192 5.0253396 2.4180956 -2.764895 0.07968685 0.10165138 4.3048954 1.159694 -0.5879307 -0.9686894 4.867162 -0.73043877 0.74512684 -2.193304 1.7148257 -0.97878295 0.058514327 3.0222745	3-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-2-carbaldehyde is an amino aldehyde that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 3, and 4 by formyl, methyl, and oxo groups, respectively. It is an aromatic ketone, a cyclic ketone, a member of quinolines and an amino aldehyde.
138756165	0.9033687 6.109474 3.5477233 -6.9668546 -0.29473484 -12.933613 -1.257581 4.0987177 0.8232541 4.776627 3.950206 -9.046366 -2.9862187 2.118897 0.2945526 -4.8637276 1.6634169 0.4711912 -17.810991 4.843169 -7.116923 -9.02203 -5.3663964 -12.583433 -6.7697215 7.5140505 2.188436 11.341683 -3.2156546 -7.2107477 1.0236254 -5.688304 0.679494 9.003571 15.398378 4.727707 -5.3594084 14.269061 -1.5010847 6.5807033 -5.906009 -6.7597494 -1.6173624 -1.4814264 -9.633755 0.9704151 -1.7482625 4.926385 -1.5182502 13.298606 9.377533 1.3514016 9.604433 4.7011347 9.684102 -5.4923162 0.020887852 2.730756 -0.68979067 -3.7178457 0.2515188 -11.4116125 0.621834 11.759573 1.1080248 0.64933157 2.2295282 1.1502647 2.8985088 -7.560349 1.4811906 2.5971074 -8.0988655 5.051034 -2.8962646 -1.8917105 -8.039233 9.799026 0.72361475 2.8776176 -8.878002 -4.5221205 -2.2053525 6.580192 3.6558788 -1.734889 5.1148815 4.190816 11.984709 -6.5442834 0.27718818 3.9271166 4.7587347 -0.20582308 -1.2074975 -2.728442 3.4929013 2.2010844 2.8356051 3.8425226 8.0376005 2.3561213 -9.750519 -1.7328558 -3.6490176 5.8741703 0.08234746 1.5373437 4.2634673 7.7047224 -7.107315 5.639885 -5.7957296 -2.479336 6.6272063 -4.5782037 -3.155907 4.9715757 8.754985 11.410354 14.429638 3.2349484 -8.175125 -1.0339247 4.3461003 -20.916164 12.563392 13.131126 -6.9240794 7.7550035 9.365172 -4.9933085 -7.8366113 8.128154 14.345142 -0.7279685 5.6761365 0.5710157 17.957367 5.3312726 -8.71948 1.4378992 2.6044016 6.4071884 17.493937 -15.642258 -7.149083 14.562052 -12.236391 1.3284696 5.5215125 0.6091704 -11.6316805 4.0700235 -3.123657 5.210114 11.406722 11.581641 19.044216 -3.1545281 -16.351555 3.6747894 -6.4831076 -7.273942 7.8451743 -1.6062742 15.31708 11.08067 -6.93794 5.986117 5.126848 10.767286 2.3062315 0.10952463 -2.5303855 -0.9578947 14.976009 8.333029 -9.975968 -10.464881 -2.1819086 2.0155377 -7.5038342 1.2475151 6.5811872 1.9534509 -0.74591935 -2.9247258 5.019134 7.475803 5.8904643 13.157815 -1.3866986 1.0917957 -1.1647298 5.1860137 2.533681 6.1076436 5.489341 1.8484399 -4.7909975 0.6522909 5.5868235 8.410089 3.510862 -6.671792 -0.307903 -0.32055843 1.3106363 3.3099403 -2.4483743 -1.4654436 -0.8653031 -9.327888 -1.1880382 0.57298034 -5.620649 -1.9845139 9.057129 -5.205646 -3.565742 4.207556 -4.8712263 7.9726186 -15.892224 -2.1177235 -8.163948 1.1787192 -3.7040823 7.5789676 1.2649843 2.6094866 -3.3560581 -2.4179263 0.7592001 0.03326696 14.307098 -0.90348816 -8.720213 -2.6257448 -3.007248 -2.917834 0.9513605 -3.182839 6.3968678 4.4005117 0.549584 -3.7336376 -5.0787163 5.4069886 7.6245675 0.69679296 -3.8025086 4.7091107 4.718776 1.2962015 6.396139 -11.5994425 -7.8978705 -1.5003692 -1.1641123 -6.9341593 0.7533867 -2.2790802 4.788896 -0.0097411275 5.008602 -3.1218047 9.451363 -3.578524 -4.7602363 -2.2594774 2.226106 3.2473068 7.362674 15.763149 -1.3336922 -5.0134077 6.7059445 -1.9673343 -4.8109517 -0.7213145 -2.266657 -2.4619937 11.01716 0.43601122 -2.2630167 -3.6615555 10.40917 6.5646415 8.621164 0.22496937 11.778937 -2.422929 3.6671515 -11.440373 2.6922257 -1.1672838 6.7025504 4.994005	(9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from a (9Z)-17-hydroxyoctadec-9-enoate. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside.
5281701	-3.0959969 1.3304158 -1.5164434 -3.1303363 0.5122278 -8.367776 -4.9767504 3.4895782 0.58337814 1.066644 8.536361 -9.610213 0.7212998 12.706427 9.164925 0.18842636 6.7263393 0.19588467 -12.979673 5.0598965 -4.1831217 -7.4721947 1.578346 -5.724922 3.749402 -0.44153494 -1.0885103 7.76923 -3.9786444 -2.0956755 -1.2229816 -1.4939898 5.0375466 4.601192 0.2938996 4.13075 0.31364825 2.04226 2.2658541 -2.3957608 -1.7305906 0.35362473 -2.013103 -8.057381 3.440337 -0.9550492 9.447163 -4.0951567 3.2274194 10.05486 6.296735 -0.054281875 2.668782 4.455029 -1.984522 3.5153327 -8.698368 -3.9229393 -2.9599192 -1.5520432 -3.9861014 -4.4017878 -1.7541431 0.6031442 -0.16986945 -2.1866 1.8404409 3.265455 -2.161164 6.0054774 5.815775 -2.4167354 -0.55610996 0.99468136 -3.7821472 -5.8634377 -7.8694715 11.882624 8.74739 7.5184574 1.4241925 -5.030823 -0.19228598 0.095815755 1.6471318 -1.0026076 -0.5844426 -2.5088253 10.881109 -4.5972843 -1.1350088 -7.7600465 -1.2587501 -0.810606 2.6914222 1.0112276 1.5917138 1.085494 -5.828836 0.6883513 0.33807155 -8.706315 -8.681323 -1.763877 6.2430377 1.098729 -1.1830202 -3.5603287 2.68014 -3.2561228 -5.9138947 -1.1899254 -1.229418 0.4366778 8.176171 -4.6313567 0.065084234 -3.6466799 3.2935667 8.736417 5.338989 0.55300957 -5.959645 -4.0846114 8.455861 -5.9627643 4.5292916 6.194381 -6.3307247 1.53043 1.7966453 1.6142241 -8.062058 -1.3902447 11.984367 7.0077286 -2.4616904 -4.4587674 4.7502604 8.723453 -4.0946217 -3.5866876 -2.0278273 6.3849998 11.118971 -6.49607 -1.3989586 -0.107589245 -7.0073195 -0.116722554 9.7323265 -3.0621862 -15.927637 3.0314834 -5.4757633 3.8135312 6.925494 1.7266906 -1.7315162 -8.334778 -2.5092363 0.95634276 -1.0205903 -3.8603172 11.077994 -4.0841513 12.011247 4.3474145 -1.7221396 -5.7503753 -0.8389312 3.160936 6.973019 -3.1973743 1.5741231 -0.35648263 4.7280555 0.8395375 -3.771851 5.0413785 4.089883 -3.4301538 -10.937592 -3.8329146 4.0382667 -3.0650985 -6.102903 4.1031504 -0.3973367 2.9288695 5.7983255 -0.5531721 0.6945729 1.4988729 -8.905936 -0.43726593 4.232041 -2.612126 -2.8329914 -3.093511 1.9640845 -9.127119 2.4397728 3.092709 -2.950269 -1.5505294 -1.3680624 -2.5238829 4.604556 2.093436 -2.1140258 6.9816856 -0.27464503 -0.48044205 3.8806992 0.8666249 -1.1780287 5.730896 -1.6224257 -4.532098 1.4804479 -8.573107 -5.2682295 -2.5870693 -6.022424 -1.8811609 7.833986 -3.8683243 1.7065065 -6.872342 4.800693 9.537154 3.4005127 -2.1574702 -5.5172086 -0.41911578 -2.2343376 1.7918912 -0.0009692311 -3.8817348 1.0738392 -7.0851254 -6.6796618 -0.0825465 3.1708155 -2.0629644 3.5916636 -0.7773912 -2.2663565 1.9139355 1.7126393 7.107083 3.4516053 1.6885186 -3.9327793 -1.0613191 2.8169854 -6.533715 1.4911809 -7.012827 0.9400115 -6.291606 -5.699137 5.2193594 -9.026237 0.21295832 -0.2502673 0.8215842 1.3871443 6.183971 5.0485635 -3.3086352 -0.9774817 12.882006 9.2495985 -1.7613814 5.231427 5.804323 2.7209542 -1.4255353 -9.12091 -6.8067365 -4.682513 6.133343 7.369172 -5.88441 2.8850288 -0.06651757 8.585632 2.883647 0.22621131 0.4387986 6.4549294 -1.5299736 2.6207821 -4.273775 3.3478653 -3.9983406 2.810527 2.9990985	Tricetin is flavone hydroxylated at positions 3', 4', 5, 5' and 7. It has a role as an antineoplastic agent and a metabolite. It is a conjugate acid of a tricetin(1-).
6992031	6.6585045 5.9533553 -1.3525468 -5.5605865 -0.18007128 -0.3802123 -6.0202885 3.2369776 -4.6608987 2.8657808 6.7106714 -5.1339793 1.994441 4.4720316 0.38663113 -1.9946539 5.59815 0.7155954 -4.24917 3.2210321 -2.992418 -1.5466728 -3.886765 -4.869035 -0.50359344 0.51348615 1.0542462 7.409106 -3.0912356 -5.1534057 2.051574 0.08168397 0.25111288 5.144861 3.651849 2.5075538 1.0812091 4.231396 -0.6310876 0.9630214 -2.8824742 0.14191699 6.139718 -3.2645268 -1.8696016 -0.6452589 4.3030334 -2.3668215 -0.3734056 3.4496162 5.5739727 -0.944691 1.7369918 3.1171603 -0.3744076 -0.33339703 1.3912936 -1.1226903 -2.93728 0.1753563 1.5029526 -2.6072192 -0.053721573 4.6509337 -0.3983813 2.5540364 -1.7633936 0.41319636 0.6195928 0.788378 -0.09541573 1.4973567 -3.5918417 -1.6895003 -0.34310323 -1.5274564 -2.064977 5.131941 5.4338756 5.0842876 -2.6675074 -2.1293154 0.048848175 6.164562 0.30116078 -3.9459598 1.59196 -2.5884714 9.540914 -3.5987763 0.029709568 -0.1815481 -1.531122 3.1921005 -0.4655304 4.753962 -0.62129384 0.49871576 -2.413652 1.9841945 -0.30290318 -5.873407 -6.230569 -0.43791252 1.1500645 2.1082885 -2.2186933 -5.5278254 -0.4588139 5.176052 -3.9367077 -0.55067056 -1.3886294 -0.16107605 4.6277213 -4.2422557 1.905638 2.1373837 2.4346247 5.467238 2.1321938 0.8575643 -2.9355476 -1.703763 6.6383147 -8.546377 7.6936026 2.4000468 2.0284674 4.873612 5.988946 1.1978045 -8.753758 4.670905 5.633468 1.1931528 2.3983061 0.95193243 5.2715063 6.123522 -1.8681406 -0.85611874 -0.9617577 2.721917 5.2667546 -7.0872235 -3.6712866 6.6317625 -4.8686724 2.515767 0.67206043 -0.88592386 -6.847172 1.1942253 -0.8109948 -2.701932 2.5595388 2.7190988 3.5699975 -4.33287 -4.0825725 -0.5498086 -8.058762 -4.2227173 1.4043673 -3.6403983 6.6270776 6.0584483 -2.7336543 -0.43905252 -1.7402683 1.8411572 3.2055614 -0.4826262 -0.54781973 -2.4379556 3.0615983 5.5189476 -6.328786 -2.3693624 4.3750377 2.6554437 -3.3459554 1.46477 3.7950993 0.72591513 -3.3485215 1.7116146 -2.1290426 3.4745302 5.296294 3.6208775 0.6899724 -2.7845545 -4.019325 -1.5013354 0.612753 -0.6912354 1.6122264 1.0910884 1.5455898 -5.082857 2.061938 3.8619423 -0.25808248 1.6258986 1.0207046 0.43655428 1.3283291 6.1201816 -2.063573 2.75186 1.5504131 -0.056760587 3.8869476 0.48543507 -2.981295 -2.071965 0.12659025 -0.9865268 3.7845337 -2.4019547 -5.6629467 -1.8837245 -5.859959 -1.1848785 2.1286676 -2.644719 -1.2005926 0.061845727 -0.47195226 3.5862598 0.57421 -2.693263 0.39383227 2.622135 0.33650482 1.7380908 -0.14045738 -1.2522752 1.3263874 -3.88162 -2.5853815 0.23741716 -3.6143472 -2.174671 3.9166727 1.7699866 -5.102359 2.833023 2.749016 4.7261124 4.5283422 -0.90177023 -1.4920616 0.9655552 4.258931 -4.192942 0.2501326 -6.031437 -1.9080623 0.52732825 -4.835358 0.5356435 -4.423131 -0.8201037 -0.99123275 -1.7600313 4.1778164 3.1243825 0.5766758 -2.1756523 0.5903694 5.2063665 5.9578648 -5.9472446 -0.8114638 1.9868575 -0.6130947 -2.2587876 -7.509105 -5.231419 -4.765716 3.1434903 3.5474377 -3.362742 0.8465702 -1.6285517 4.769778 1.0495015 3.7493668 0.9956262 7.325925 -2.388778 -0.25622615 -7.709995 0.9925498 -0.53326297 -1.3446482 4.101862	Dextrobupivacaine(1+) is the (R)-(+)-enantiomer of bupivacaine(1+). It is a conjugate acid of a dextrobupivacaine. It is an enantiomer of a levobupivacaine(1+).
185588	-1.923638 3.359069 -1.791844 -2.6516943 -0.65692186 -4.346955 -4.0073595 0.4613865 -0.8120685 -0.86951417 4.596582 -4.8596334 1.0777147 4.853962 0.94966286 -0.1258978 0.5992607 -0.88985217 -8.3808155 4.0399375 -3.5642476 -2.381884 0.7365684 -4.218067 -1.2364261 -0.29705307 -0.5604362 5.3086877 -0.8064667 -3.208367 0.30179375 -1.7372686 2.6832283 4.5735497 0.7244681 4.478406 1.1487999 1.7525858 -0.02570294 0.48814213 -1.5300887 1.7293942 0.07724318 -4.5981526 -1.9287753 -2.7354012 4.084604 -2.641012 0.26763007 3.4434066 4.059121 0.30035716 1.8202035 2.1013355 1.3156835 0.42258215 -1.4864806 -1.4628217 -2.4565952 -0.52814156 -1.8275374 -0.8214315 0.46647918 3.1551814 -2.2652788 1.295518 1.7884604 1.6896422 0.24148524 1.2539986 1.2859746 3.557331 -1.3092211 -0.7094977 -2.3303182 -0.47266948 -3.3091161 3.2878697 4.4371667 5.184602 0.50216526 -1.839747 0.18084958 0.3260213 -0.39794552 -2.3024378 -1.1873695 1.0202894 5.804109 -0.885821 -2.3837323 -3.6499574 0.3282404 2.2603052 0.6446831 2.7854443 0.45603454 1.1314993 -3.8103113 0.47765234 0.4287397 -2.870963 -3.656415 -1.6673282 0.6230985 0.27860254 -1.0859313 -2.2827954 0.21905562 1.5663122 -1.4978975 -3.8108106 -2.6459117 -1.8717993 1.9772491 -1.6807587 2.2427232 2.3514814 -0.4904105 2.567753 1.5392641 -1.2635679 -2.8462129 -2.0926995 2.9539468 -4.0904083 5.073869 3.4400003 -1.1750553 0.4019972 3.2758594 -0.012137547 -6.181241 2.578447 4.4981675 2.378668 -0.78086346 -1.1149589 4.4578676 2.7980304 -1.504311 -0.5500621 -1.451108 0.9920875 6.522997 -7.165463 -2.1582155 2.377842 -3.2029731 0.580649 2.7261453 -2.1627557 -6.735488 1.6237931 1.3639408 0.46261054 3.6938837 0.5962547 0.40514445 -3.4909196 -1.7320145 -0.7027064 -3.029747 -2.0967631 1.8026135 -2.9196382 7.183729 3.8871844 -2.6954792 -0.92249995 -0.3611567 0.8252883 4.0253572 -0.9428163 1.450814 -3.1589255 4.975607 1.6247032 -3.6909256 -1.5684698 3.6109195 -0.04206273 -3.6261044 -0.12086494 3.2575974 1.2887735 -4.5209503 2.0564632 -0.15551487 1.1516796 4.7638106 0.78695154 0.6463006 -2.467502 -1.8475622 -1.5670351 1.2735771 -1.5101582 -0.22774553 -1.431731 0.012393624 -2.755422 1.7165277 2.2250578 0.10530685 0.66200596 -0.13047332 -1.2714831 3.3513746 1.7868896 -1.5590365 2.570425 0.1940799 1.0774587 2.92806 0.8924794 -2.5854974 2.3198729 1.2757139 -0.77156794 1.5065091 -4.110025 -5.0233736 0.14072572 -4.3273253 -0.11276308 2.3870413 -1.4955983 0.09853543 -0.67467123 2.6724477 6.72587 -0.19198625 -1.7650673 -0.89626193 -0.118255846 -0.2285463 1.1478106 -1.3609748 0.9838174 -0.10454108 -1.4802787 -0.3209238 0.92807424 -0.6605902 -2.0401223 1.7842889 -0.07614446 -3.723317 0.5701391 0.6808403 3.2708986 2.2270515 -0.67913795 -3.4223497 -0.7746969 1.4217305 -1.0029646 1.1584156 -1.669852 -0.43268603 -0.3245554 -1.8877432 2.2255569 -3.316882 -0.22571436 0.014880747 0.046049923 -0.25347215 0.812511 1.703884 -2.57287 0.6288352 4.1353474 6.5085855 -2.8572924 1.7400644 3.124266 -0.19111523 -0.5152595 -5.3454304 -3.4962702 -2.4814825 4.352321 2.4503326 -0.41081035 1.5563833 -0.6822584 2.5071962 -0.55461854 2.174991 0.77648604 3.6414998 -5.032679 0.7173641 -2.5088232 -0.9217843 1.1043481 0.71886265 2.0352693	(R)-mecoprop is the (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the active stereoisomer of the racemic herbicide mecoprop. It has a role as a phenoxy herbicide. It is a conjugate acid of a (R)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (S)-mecoprop.
91828275	1.2564275 3.1965408 1.2342722 -3.3947127 -2.5879877 -5.5255136 0.079307646 2.8543806 -1.7699393 2.4315677 1.6980253 -3.527232 -0.5301666 -2.754236 -1.743505 -3.2973778 -0.5072985 -0.01169461 -3.4555752 1.9821948 -4.489836 -5.3757353 -2.050592 -4.8797045 -1.8589466 1.9964392 3.1376398 3.4704192 -2.05476 -4.498107 -2.6414936 -4.556281 -0.27806014 3.365125 2.1729712 2.688134 -0.29969975 4.154782 -0.36185148 6.863019 -2.9230936 -0.3463253 0.72573465 0.06235346 -4.26799 1.7822573 -0.36216053 0.86922294 -2.4256055 2.0264604 4.803861 1.3175302 2.3937402 3.1273646 3.350647 0.00017356128 2.228924 -0.8031551 -0.55586755 -0.67549527 1.3990349 -3.304601 1.4487162 1.8338475 -1.2799797 1.3679826 2.9528835 -0.36341476 1.9953485 -0.31719548 2.5298944 3.3685064 -4.3927584 -0.18362984 -3.245401 -1.4142312 -2.7234812 -0.422589 0.24494848 1.8967414 -3.6540809 -4.646495 -0.85650986 1.0195168 2.381124 -2.5720544 -0.05288609 3.8220558 1.3320081 0.7088036 -0.67609805 2.023625 -0.27975315 2.2967205 -1.570785 1.6007391 1.3518226 -1.5201613 -1.8368047 -0.78519213 2.6909683 -0.45520908 -3.0001032 -3.7369204 -2.7280867 -0.8989724 -2.4755225 -0.7716887 0.38775074 3.2151723 -1.7329953 -1.0479215 -4.150463 0.7416208 1.8380771 -0.04427889 1.71712 1.2614204 1.7524122 2.1800768 3.0804892 -1.0704238 -2.6346755 -1.8008502 -0.5812824 -2.4460075 4.1203685 5.207008 -1.0212389 0.91545236 4.2306933 -0.66378134 -3.8707793 1.9021624 2.7256932 -0.24987277 0.13439664 -0.24719834 7.8984604 -0.37996465 -1.0717908 -0.88291 -1.0130187 4.6722317 5.4139357 -6.0338664 0.2501974 2.8072557 -0.06477621 1.3303968 0.3597715 0.18713689 -4.652194 -0.9825395 0.57237506 0.99683535 5.4174037 2.69956 4.0155554 -0.24764557 -6.5794663 1.9391364 -0.53442574 -3.7822273 1.3924901 -4.692336 4.6409187 2.092329 -3.621161 2.152529 -0.03273143 3.055971 1.6455537 0.61304045 0.14570424 -0.5355762 4.787994 4.4334097 -1.0748235 -5.9940715 3.4969437 -0.7894445 -3.917533 1.3872504 1.5153443 0.031192794 -3.9132955 2.1611953 2.0869634 3.1772838 4.1521826 5.9555197 0.5622143 -0.14351316 -3.427046 1.3196348 2.7528114 2.0812442 0.26290983 -1.5888541 -4.877774 -1.0291388 1.7044461 4.049763 -0.079728365 -2.104454 2.1659617 1.0355315 3.1261964 3.1406753 0.5685177 0.070935816 0.5351313 -1.1227741 2.360165 -1.3412659 -4.3889985 -2.769369 3.1028008 -0.14679514 0.32066154 3.0673332 -2.604192 3.0127723 -6.964429 0.03717231 -0.11308384 2.5822954 -3.2952015 1.4087863 0.6497657 2.2289665 -3.0582063 -2.5874634 2.7226477 -0.38507742 4.283167 -1.8403734 -1.5754737 -0.69909 2.334302 0.3412889 -0.6985494 -1.7227484 3.5107987 -2.4621592 -0.78014684 1.423597 -2.3816986 0.40519562 4.8522477 2.127563 -1.4745431 2.1073503 -1.5157266 -0.042847645 4.344533 -2.22097 0.10950588 -1.5747867 1.9039155 -4.585643 0.9718092 -1.693189 0.11235544 2.0776026 0.49879652 -0.46402133 3.3177884 -2.970561 -1.2846407 1.3994752 3.4083126 3.8855395 3.2767043 1.0962065 0.58747786 -2.1666605 -2.0063455 -1.0811273 -2.9053717 1.0366874 -0.10650805 -1.7816108 3.1612744 -0.46802557 0.79759884 -0.12599519 1.5303502 -0.65900415 6.5224595 0.80454165 2.876173 -2.59528 -0.5491438 -4.8569703 0.14718802 0.26169273 4.27992 2.4330378	(S)-4-hydroxy-2-oxoheptanedioate is a 4-hydroxy-2-oxoheptanedioate obtained by deprotonation of both carboxy groups of (S)-4-hydroxy-2-oxoheptanedioic acid; major species at pH 7.3. It is a conjugate base of a (S)-4-hydroxy-2-oxoheptanedioic acid.
51371330	3.6681857 7.9038434 -4.1575723 -4.106657 -2.6366227 -7.4340205 -9.267577 0.855601 -3.564466 2.8102736 5.4973416 -5.1970387 -0.0021258472 8.71527 0.108511925 -0.40648577 5.673121 0.9659513 -6.5658307 6.3259954 -5.748535 -1.0460008 -4.0736837 -6.1272335 -3.0945795 -2.0161612 0.18557611 10.162916 -1.3024218 -2.4385805 0.23300001 -0.14206733 2.0259466 4.77883 2.31061 2.1542866 3.4895842 2.1692808 -1.5532273 -0.37761033 -4.630101 3.0973294 4.9425745 -2.3951163 -1.187616 -2.3172562 7.358421 -6.289357 -1.2368325 0.44909588 6.672421 -0.3276131 2.0975318 1.4507966 -2.881251 1.6382093 -0.7652155 -2.7256644 -4.2598944 -1.7289736 0.2412057 -1.0093416 -1.0794172 4.8528566 -2.8159354 3.2974007 0.29075345 0.33277538 0.38021976 2.3811784 -0.20988475 6.767375 -2.2378054 -2.1028433 -1.2903736 -4.3848248 -4.83292 7.562022 9.751052 7.1738677 -1.0378861 -4.4784093 -0.5794944 4.3872547 1.9300745 -6.54303 2.4847186 -1.8366777 14.042776 -4.0442376 -3.00381 -7.416606 -3.20476 3.0961657 -3.6223361 5.0952682 -0.97225416 -1.8535105 -6.110895 0.9081561 2.2602367 -9.134574 -7.097435 -3.4603035 2.5697129 1.6311656 -4.179352 -5.20986 -2.3640034 5.2628894 -2.55583 -3.8603265 -1.694831 -0.61148375 7.272838 -6.096751 1.1893096 3.5323322 2.2559848 6.23002 1.1326114 -2.4054613 -4.0900884 -0.32297093 7.2367525 -9.127324 10.364629 7.5828953 -0.3592921 4.538026 6.74496 0.4096583 -13.460673 4.7795644 10.704934 2.8691196 0.8413734 -1.2958162 3.4963253 5.5760264 -4.3981037 0.048491903 0.33186537 5.3903594 6.3986716 -7.84463 -3.965516 5.141222 -4.9851165 2.3060696 3.1035597 -4.2634215 -7.761633 1.8357613 0.3292413 -2.315946 5.122353 1.7120461 1.6879357 -6.841352 -4.595549 -0.7221172 -7.6803427 -4.6507382 -2.8369884 -6.930138 11.205776 3.672412 -2.5990996 -2.7004166 -3.8581662 -0.6961435 7.844833 0.5536517 2.1462495 -3.9350626 2.628318 4.4866176 -6.0723085 0.6657007 7.7203074 2.0000372 -6.0644264 -1.9839995 5.3726077 -0.71925884 -5.939265 3.4258738 -1.3451174 2.632422 10.663741 1.029648 3.7254984 -4.8584294 -4.1098557 -2.3392012 4.8538094 -0.58160186 -1.2822682 1.4738281 4.729037 -5.601165 3.0072258 2.7802074 2.5976627 3.9893425 1.5907934 -1.3412378 4.702661 5.6512322 0.22852342 3.9690855 1.2435874 2.7353103 6.9690537 3.2047486 -1.9244417 -1.0729307 -3.707749 0.3453862 6.8030133 -6.4740157 -6.014503 -4.7320485 -6.0956025 -1.5304724 4.432479 -2.3592029 -0.5080036 -0.41959438 3.132804 6.7221837 3.3638983 -2.441899 1.2563751 3.5213976 -3.1783872 2.7110753 1.1716429 -1.2564317 -0.32733876 -6.799384 -4.9586053 2.3013897 -3.590512 -2.465871 3.7180984 4.85011 -5.572403 0.80968 3.9215481 7.0065227 5.833708 -0.75637496 -6.545072 1.2109578 4.9421763 -3.9703991 3.7194374 -5.325484 -3.151878 -1.7523109 -5.0336084 2.056427 -9.5543 -2.2840228 -2.686896 0.58696795 3.732637 3.692791 1.3285514 -2.3307242 0.2760903 9.561645 10.776826 -7.34558 0.3398294 0.79635274 -5.6210613 -4.0375695 -11.330552 -5.0162463 -6.0548015 5.0849247 1.5011107 -5.050888 0.51138395 -0.9404876 3.7200775 0.07376047 3.6326666 -0.2333695 8.341868 -4.2752557 1.0358033 -9.370876 0.46192992 0.59542763 1.0915407 4.1863184	(S)-prasugrel is an 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (S)-enantiomer of prasugrel (the racemate is a cardiovascular drug). It is a conjugate base of a (S)-prasugrel(1+). It is an enantiomer of a (R)-prasugrel.
139600853	1.5276043 6.5488896 -0.8823769 -2.957109 -0.62497234 -5.043747 -10.982871 -0.7184946 -4.1107483 3.48666 8.223566 -7.30072 0.23790848 12.821656 4.295374 -0.42327031 6.945177 2.2056851 -8.189419 7.695301 -4.0029354 0.20552914 -3.7887764 -7.4253063 -1.6577629 -0.20674498 -2.6793017 13.030275 -2.7720637 -2.365344 2.7004144 -1.1225787 2.474749 4.54806 2.5543358 1.102898 1.0585136 4.4238358 -1.4052309 -3.4181333 -4.169181 1.9977474 4.304543 -4.801932 2.0596926 -8.026676 7.8365235 -7.1370225 0.4851185 3.9205234 7.3266683 -3.646214 4.0257134 2.5316029 -2.0102186 2.0162487 -2.9715664 -2.388701 -5.30495 -0.10480972 -2.8693817 -2.096642 -5.342055 7.770049 1.6400037 -1.4878901 -1.1658392 -1.0866011 0.6289836 3.415101 -1.5239688 2.013267 -1.0159112 0.50809187 1.0723087 -3.9847682 -6.278722 13.144329 8.422471 9.175067 -0.539708 -3.3452086 -0.14934641 3.7420611 0.26027104 -5.437447 0.6837766 -6.717337 15.322819 -5.279912 0.28935617 -5.438331 -1.5051205 -0.030118808 -0.046408698 3.6973302 -2.0705714 0.021758005 -3.3096256 -0.23417489 -0.99818 -8.014822 -9.031951 -2.732018 5.055474 5.3028803 -1.4880614 -9.249922 -0.001974441 5.7704625 -3.7949665 -3.856126 -2.7364597 -0.25621116 10.140145 -4.8287573 2.025894 0.43267623 3.5141296 5.6655064 3.7237341 0.8398338 -4.9733963 -0.11927572 10.544388 -12.640448 8.894509 5.3801694 -1.1913514 4.052691 5.464623 0.15798339 -10.202067 2.5723035 9.44819 5.0235868 2.48434 -0.2815349 1.7026027 7.0491266 -6.36153 -0.116130814 -0.8377371 3.4105034 7.1569853 -6.2841215 -2.835067 3.2111049 -6.130853 4.434086 6.1221995 -3.7193818 -12.475892 1.7781024 -1.7459868 1.1388577 5.4000053 -0.0894954 3.504884 -7.0536356 -5.5618467 0.18675621 -6.77422 -3.5805545 4.852638 -4.896899 10.817916 5.8365517 -2.590244 -3.2527933 -1.0899704 0.7373264 5.4208646 -1.8960358 1.9892559 -3.2153027 2.1855657 4.3532057 -8.301832 0.84881014 5.3794894 2.71815 -6.585129 -3.577264 6.4098935 -1.824792 -5.3983893 3.6760414 -0.15363574 3.3814638 5.087716 -0.049688954 1.8906491 -2.5735326 -6.0322328 -1.201132 3.840063 -1.8417331 1.5292789 1.5358801 4.5244584 -7.478731 4.2291503 4.79774 3.2854233 2.886511 -1.4942985 -0.4726277 2.4723153 6.3278728 -2.7263036 4.9025016 1.7325647 -1.8087937 5.814101 1.5049509 -1.4449508 0.3602064 -1.8355987 -1.4605932 7.9418354 -10.128142 -5.6252055 -2.659942 -7.100721 -3.9881997 5.9500904 -3.96579 0.019072454 -2.4700758 2.3138082 7.41824 4.4946194 -2.5784311 -0.11313999 3.0648954 -1.7155873 2.8101656 -0.53246593 -1.7088914 -0.7269294 -8.291333 -4.497984 0.07865201 -3.2697215 -3.3276782 4.3794603 1.5533491 -5.261761 -0.0054749995 2.0029554 7.252524 7.5511594 -0.14781883 -3.5689297 0.68937147 4.2275243 -7.9039383 1.2329262 -6.425197 -3.4747574 -2.938137 -6.9904466 1.7757862 -8.621117 -3.0799112 -3.972538 -0.39394778 3.301751 6.3155856 1.2600386 -5.848406 -0.2878878 10.362716 13.333723 -6.7821164 1.7988514 3.4347124 -1.4499052 -4.2832184 -13.094593 -10.390034 -10.26154 7.195597 6.632635 -6.301439 3.6049747 -1.9623837 8.391773 0.2955401 1.5573032 1.0788808 12.179599 -3.9645572 2.976903 -7.817359 0.84688866 -3.7636755 0.55448294 8.391388	(R)-donepezil hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of (R)-donepezil and hydrogen chloride. It contains a (R)-donepezil(1+).
60962	-1.1160531 3.054883 -1.185279 -1.4505559 1.5264602 -2.4963615 -3.698602 1.3997108 -3.3879867 1.20787 1.6719778 -1.3618475 0.25256082 1.0157926 1.4716682 -1.3477776 0.8175717 -0.14314874 -3.247842 1.8052294 -1.8980551 0.115422845 -0.12989831 -1.9907556 0.4590337 -0.26900002 -0.5583452 1.6589532 -0.29199284 -2.9099126 -0.7316819 -0.4867538 1.1074616 1.2054701 -0.4577839 1.7304307 1.1916349 1.1589612 0.29518926 0.09753662 -2.087216 1.4650538 0.8087883 -0.9617496 -1.8180251 -1.0731995 2.9987755 -1.5636427 -1.0924872 1.1419656 2.6582763 0.43721557 1.0178955 0.165151 -1.5391494 -0.66397053 -0.3739125 -1.566977 -3.1620054 -0.4325639 0.868646 0.47785193 1.2414924 0.28846318 -0.6434341 1.7847762 -0.44828427 0.80514646 -1.7758627 1.1584142 -0.08828947 2.0617254 -2.2130075 0.7293584 -1.0420697 -0.1431376 -0.98576236 1.5927572 1.6954907 3.0744233 0.4081118 -1.1910483 -0.39863992 1.0339341 -1.2587522 -1.4815667 1.0499197 -1.4619036 2.9947994 0.17969334 -0.7545666 -3.1646519 -0.86134297 1.4162424 0.4097767 0.60560846 -0.7254242 -0.5486587 -3.0842743 0.35787994 -1.2839426 -0.6379788 -1.5297601 -0.76530045 1.4725059 -0.1852052 0.61871964 -1.8831125 0.86442125 0.44347253 -1.5613548 -2.221476 -1.8448566 -0.93357277 2.8827462 -2.2746353 2.1190808 1.1492329 -0.37403384 2.4181428 -0.24135065 -0.93406993 -1.8031881 -0.18538243 3.5394964 -2.023159 1.4711618 2.2742116 0.3958953 0.23335195 2.5043373 0.26383683 -2.4660053 1.3088835 1.6726093 0.95206493 -2.473963 -3.271566 -0.23670053 1.4362864 -0.28229052 -0.54073083 0.5653339 1.3760992 4.2117105 -2.3315654 -1.0464065 1.0925044 -3.15914 0.6037287 4.9639235 -3.0444982 -4.0498157 1.2253243 -1.1784649 -0.23675182 1.2732648 -0.81717885 0.16811217 -3.4151816 -0.16134264 -1.3425697 -2.5774727 -0.8120815 2.4206874 -1.2452018 4.5947027 1.7975396 -0.97637194 -2.5365021 -1.1523662 -1.8974223 3.107001 -0.33562243 2.5759814 -2.2834659 1.9611856 0.026394889 -3.9635332 -0.8876245 3.979597 -0.6754443 -1.8927447 -0.43856138 2.1049228 1.4196215 -2.8867111 1.0394939 -1.0296658 0.15452091 3.7130723 -1.7200266 -0.4154045 -1.5565575 -2.8746095 -0.95024604 1.4266034 0.08997207 0.12762529 -0.6577541 0.45982227 -5.3672075 0.74399793 1.1981945 0.4015051 0.30720168 0.907743 -0.62333775 2.798684 1.5256563 -0.4676047 4.33751 0.5896021 1.181459 2.3044345 0.4418348 -1.5720158 1.7491493 -0.44116187 -1.3119166 1.6724905 -4.126919 -2.6803224 -1.737535 -3.0908704 0.82788485 2.8493366 -1.5284054 0.43615007 -0.93311125 -0.44772607 3.954781 0.45758048 -0.5485822 -1.2365017 0.7957869 -1.5075792 0.27493033 1.2026066 -0.6926987 0.21849287 -1.7971548 -1.6101905 0.17051904 -0.88874745 -1.5477295 1.6324682 -0.8208779 -1.8815131 1.7248758 0.71896476 3.0713255 2.4779263 -0.0785716 -2.3096206 0.4082606 1.8728515 -1.7657782 0.5033853 -2.439078 -0.98778516 -0.8575495 -2.2295856 1.3972464 -2.078028 -1.1676545 -0.97870487 1.7188536 0.37010497 2.3310828 0.40809715 -0.29981533 1.3347578 2.7049296 4.2758365 -2.9382699 1.216508 2.31277 0.29218024 0.19609767 -3.1706514 -3.8071241 -1.5154822 3.0517728 1.7540687 -1.026085 2.4911475 -0.3805274 1.1648425 -1.2135175 1.2093467 -0.086173974 2.2679427 -0.8915724 0.95662 -1.81393 0.39436102 0.82769245 -0.2212258 1.593281	Phenylhydrazine hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of phenylhydrazine and hydrogen chloride. It contains a phenylhydrazine.
6951135	-1.7584791 2.7368276 -0.8301874 -2.9754922 0.57305497 -4.3128834 -2.6624196 1.7619215 -3.7101736 1.0767202 2.7086377 -2.8826902 0.8896745 1.5777639 1.4459256 -1.5500052 0.19023234 -0.26683432 -4.446969 2.7289417 -3.9464457 -1.6888583 -1.5539894 -3.8399272 -0.6177532 -0.23410195 0.70268595 2.6691139 -1.5135043 -3.7738495 -0.80679953 -1.9246355 0.80470884 1.8468809 0.028536763 3.3390083 1.4326484 1.6316975 0.37121457 2.4186943 -2.3183787 1.0741744 0.9634098 -1.2787044 -3.4377677 -1.9378681 3.0755103 -0.50741005 -1.1727824 3.3058674 4.0594487 1.0938199 0.8604217 2.0013354 0.45286083 -0.75871485 0.34467125 -0.7033173 -2.2992303 -0.20636939 -0.46805814 -0.5128992 1.9990466 2.4536848 -1.9065493 2.9532585 0.33368707 -0.15008265 -0.34490943 1.3353627 -0.23263168 3.2550495 -2.6715653 0.77030516 -1.4409928 -0.22666787 -2.0671291 1.5588665 0.9182837 3.9796402 -0.9590675 -1.2859242 0.35084724 2.005791 -0.22758359 -2.3781347 1.0809925 -0.7154013 3.772958 0.49591738 -0.4403691 -2.821191 -0.44170392 1.8827939 0.27464736 1.0286242 -0.67208135 -0.008622892 -4.5027046 -0.017230093 -0.53780526 -0.36500767 -2.884623 -2.5822694 1.4733124 -0.21667998 -0.691971 -1.796788 0.47273982 1.4270673 -1.6642445 -4.2689924 -3.559599 -0.90277815 1.646135 -2.543459 2.997047 2.5402367 0.4599613 2.9693942 0.17491834 0.110036254 -2.510016 -0.26735118 4.249713 -3.8309128 3.4532397 4.516915 0.36120307 0.11816654 4.7435613 0.9756508 -4.3131623 2.7225313 2.8469272 0.4981913 -2.5577276 -3.1070452 3.3094718 0.72478706 -1.3064266 -0.38817513 0.5753203 3.0371342 6.3324733 -5.3970337 -0.4848864 1.0517284 -3.8496406 1.4424218 4.1746855 -3.3552306 -6.0612984 1.8817676 -0.2467957 -0.5104143 2.826181 0.40439492 1.9378877 -3.5369341 -2.8435485 -0.09860453 -2.4840329 -2.9386408 2.2555592 -2.1085434 6.823373 2.5580313 -2.0036652 -1.8004034 -0.9429622 0.45555198 3.2328415 0.39345488 1.0124724 -2.932671 5.2189274 2.2534468 -6.125727 -4.2630463 5.3146944 -0.88713026 -3.2723517 1.1180251 3.5575144 1.6454822 -3.684255 1.5143651 -0.19274068 1.3719893 4.936153 0.5010377 0.20399387 -3.1263392 -2.173269 -0.8571705 1.530554 1.3407553 0.4441166 -1.0020895 -1.0784355 -4.459608 1.075503 2.3878973 -0.57048243 -0.46967238 1.869859 -0.03749624 3.653802 2.4719324 0.09818414 3.0308075 0.7964037 0.4743939 2.8737316 1.2556353 -4.042447 0.9828704 0.83016723 -1.6197996 0.76789623 -3.0498283 -3.538807 -0.3656327 -5.190526 0.6328886 2.3994575 0.4935197 -1.569151 0.6300796 0.09200039 4.2937493 -1.0062925 -1.0987773 0.009906322 0.31978083 -0.9525356 -0.091611356 0.25491458 0.31134203 0.24472177 -0.9078298 -0.55400085 -0.33589265 0.043202765 -2.7045376 0.5490912 -1.1714361 -3.5902328 1.6556927 1.8640889 4.0233192 1.3350441 0.4385476 -3.1046426 -0.25597322 3.3500144 -2.5693758 0.61427397 -2.0461497 -0.18494621 -1.7452544 -2.9275036 0.38327444 -2.7511854 -0.37403738 0.48357362 1.0010228 2.0397844 1.3725688 0.4280126 -1.0502303 1.2059824 4.2302804 5.9279776 -3.2259207 1.1020772 2.6397638 -0.9703891 -0.622889 -4.6028996 -3.4463801 -2.231755 4.4099 3.9990747 -1.0028472 2.6338193 0.17022651 2.9641213 -0.6693139 4.217335 -0.1687715 3.511865 -2.393411 -0.5531706 -2.8109264 0.07614884 0.103626214 0.9907763 2.3708136	N-methyl-L-phenylalanine is a phenylalanine derivative consisting of L-phenylalanine having a methyl substuent attached to the alpha-amino function. It is a L-phenylalanine derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-phenylalanine zwitterion.
2832487	-6.0152698 7.2353473 -6.897905 -6.9619503 1.5042249 -12.150404 -8.888368 9.325475 -7.4054537 2.7541137 7.2217937 -10.304539 2.9924095 9.670681 5.137385 -2.9823074 5.447542 3.6764665 -15.033446 5.487015 -10.340461 -2.0615501 0.035531674 -13.38064 4.140782 -3.5943732 -2.0121527 12.42101 -4.1207185 -8.780698 -2.358588 -2.9333708 6.665793 5.400145 -1.4634738 9.001543 4.176166 2.6957734 0.61826515 1.1283267 -3.5544524 3.5344338 1.2936614 -8.733067 -3.542586 -5.6078897 14.395205 -6.2355857 -3.5982587 5.669401 14.166976 1.4763172 6.303998 8.918211 -3.9430773 -4.52687 -6.131852 -10.06767 -7.516965 0.22771485 -0.66642076 3.624077 -2.1159868 -2.8909736 -4.2095113 6.816397 1.7853163 -0.93594444 -3.4621983 8.127393 2.812204 3.115302 -2.8057039 3.2633522 -5.672147 -2.7714806 -7.0044045 5.9248104 15.285936 12.7249775 1.8144321 -8.791752 0.3240886 1.5102634 -2.2699664 -4.526749 1.4086604 -2.3667138 12.458847 -4.830253 -2.3270319 -11.305988 -2.9040327 3.2372446 1.0943797 2.863256 1.9456135 -4.5929694 -11.717971 1.5492324 -5.965066 -4.881424 -11.173619 -4.821602 7.190874 0.7491206 -0.56016207 -8.453903 0.57719654 7.3426604 -7.69521 -8.364544 -7.363426 -3.5036054 10.489813 -5.7274303 7.930609 3.5966237 3.4653058 10.480624 1.2272878 -6.92619 -8.333079 -3.320628 15.100576 -8.392695 11.106756 11.751978 -0.0049247146 5.0597086 11.245896 -0.3763841 -15.58453 4.4680586 11.1306505 5.959921 -5.159004 -10.25919 2.481368 10.487313 -2.9664342 -3.2720027 0.5267626 6.833793 16.089346 -9.327255 -4.9833546 5.8766026 -11.8035345 0.53453535 16.18397 -11.123643 -19.637884 3.0422447 -1.5344553 -5.029332 6.2999625 -2.3669267 -1.7112491 -10.976094 0.078051485 -3.5500429 -10.093379 -3.677501 9.644935 -8.465388 16.89724 6.4272904 -7.4419937 -8.239521 -1.2070813 -3.9153423 13.034647 -3.9243896 8.5567465 -8.150799 6.2237453 -0.5135942 -10.133846 3.343563 15.3098135 -1.426733 -7.4018273 -1.6095413 5.806132 0.7543196 -13.203844 6.9280453 -3.683446 0.33787245 14.49761 -6.835094 0.43974352 -2.818341 -12.476844 -4.3512425 6.9518924 -0.8361313 -1.1745505 -1.8746874 0.7436243 -20.76513 3.0663712 4.2994566 1.7430906 4.914174 2.014954 -5.8936815 11.122326 4.1444235 -4.6193733 16.006046 5.466672 5.9065394 11.65569 2.9603438 -5.513451 4.813082 -2.0964017 -4.048045 7.5019436 -15.537499 -14.932707 -4.397065 -11.76888 3.7108984 13.351979 -7.468235 3.7414298 -7.0737815 2.3411 15.894034 3.3678963 -4.348397 -4.900206 0.588941 -4.2861176 1.363954 3.619495 -1.067758 2.7374878 -12.017051 -8.685893 1.1089021 -2.2580125 -5.8190713 10.714409 1.9078209 -10.237847 6.0699263 8.160077 12.698379 11.301359 -1.3039676 -12.150007 0.9926243 8.218109 -7.788275 3.9151523 -12.375429 -1.8755846 -4.866904 -8.631202 5.884705 -14.650778 -1.5042652 -3.2122655 4.6275578 2.7059677 5.3875537 5.6951613 -4.727867 2.529437 18.492453 19.443542 -10.029903 4.9436827 9.769296 -0.80662036 -0.27281448 -17.562033 -14.915639 -9.724337 11.794133 5.641178 -5.6873436 5.6870112 -3.4836464 8.199759 -2.093906 3.1758423 1.2671676 13.799112 -8.137967 4.3004684 -8.390252 5.8180327 2.5142903 3.429952 7.7765293	N-(4-bromophenyl)-2-{4-[(4-bromophenyl)carbamoyl]phenyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide is a member of the class of isoindoles that is 1H-isoindole-1,3(2H)-dione substituted at position 5 by a 4-bromoanilinocarbonyl group and at position 2 by a 4-[(4-bromophenyl)carbamoyl]phenyl group. It is a member of isoindoles, a member of benzamides and an organobromine compound.
160570	2.263041 3.56296 -2.7890196 -4.82714 -2.2952554 -3.400214 -5.3623066 2.7995684 -1.5868798 5.558921 3.965371 -6.717378 2.6195023 10.841801 4.1664195 -0.7074675 7.9722643 -0.6913685 -9.509171 5.0242314 -4.6419845 -8.736195 -2.7830222 -8.968983 -1.4277163 0.89043814 1.9257896 11.613155 -2.1477382 -3.1641076 0.52347887 -1.5473096 1.2747436 5.295455 5.5093713 3.2309015 0.21936378 6.102275 -1.0012451 1.5427306 -3.3035676 -0.49707538 4.5611315 -4.7104826 0.11995142 -2.4706488 4.2458243 -3.4183388 0.67773134 7.85671 7.32739 -1.4779568 4.363711 4.11949 2.418407 2.0253057 -3.4232883 -0.9815666 -1.434052 -1.3835931 -0.7745302 -6.4138556 -1.89917 7.543525 0.39412686 1.3419403 0.35416174 2.341679 1.1737194 1.9046669 3.1569896 0.6852057 -4.6381626 -1.7760135 -1.0406959 -4.9321165 -6.7234726 8.702364 8.241021 5.633832 -3.6221392 -3.0985024 0.77036625 4.197222 2.748269 -3.3353622 1.0898855 -2.6273355 12.284128 -4.1255364 0.19057213 1.1827323 0.5607473 1.9667827 -0.4687882 2.0981085 1.6489064 0.3640271 -3.0229797 0.2981292 4.585773 -8.025183 -9.602097 -1.4377116 1.9176809 1.6194526 -2.6699998 -3.4440715 0.24244711 1.9123564 -3.5285985 0.63681084 -3.061966 -0.38598007 4.252066 -5.730055 1.9835459 0.9132971 5.155838 8.559192 5.1389184 1.489788 -3.484859 -3.4892151 5.971585 -9.683511 7.58104 4.8321877 -3.3108351 5.117126 7.0071125 1.5471025 -12.269252 3.3998935 11.132889 4.48153 0.9512465 0.9322386 11.385926 8.021897 -6.4194393 -1.4294037 -3.6219728 5.03709 7.4443707 -11.587519 -2.7374525 3.5197647 -9.010568 3.022432 1.3666236 -2.422994 -12.503695 3.984298 -0.3663187 -0.15161794 7.570313 6.0306687 4.102751 -5.3564997 -7.402294 1.9658365 -3.0120983 -5.9783425 2.2978992 -3.3401291 7.7758894 5.411071 -4.252889 -0.7390958 -0.36227533 4.8424582 4.7489433 0.8754681 -1.2111251 -1.4908946 6.2253413 6.36731 -3.5046895 -0.13191217 5.325111 0.77428436 -6.907212 -2.1337526 6.1682725 -2.7742755 -7.293051 2.147876 1.668583 4.5777106 5.298619 5.5384088 1.163685 -0.65236264 -4.346006 -0.7668039 3.1534817 -0.8739987 2.1103575 1.1548593 -0.20603585 -5.9571342 3.1428535 4.6049695 -2.4358275 -2.0067945 2.0301073 -2.1616833 4.007379 4.8641963 -1.6264071 4.6100974 0.4691286 -3.2987366 2.7858315 0.92300385 -3.3496118 -0.7702956 3.4142578 -3.7905102 0.6400846 0.13817923 -6.2585983 4.0040655 -9.380982 -1.4328628 0.39103895 -0.17265499 -1.3837794 -1.2232449 3.2256641 4.7855954 2.3160913 -5.3270035 0.6539662 2.058477 1.9851923 0.09570119 -0.9338986 -3.6036844 -0.9124085 -3.594028 -2.622048 -0.39986154 0.28375876 -1.8628857 2.7723818 0.8004705 -2.3194983 0.08876137 2.1731482 5.0865345 0.91908306 2.2094607 -0.6249464 -0.40462857 5.995038 -7.4270744 1.1118852 -3.713404 -2.673644 -3.9532049 -5.5245767 -2.1312118 -7.0252786 0.21485306 1.8003743 -0.7498021 2.8859365 2.082525 -1.2042874 -1.6596988 0.17206556 8.920484 4.673076 -3.9529445 0.5038902 2.5485842 1.9805208 -3.578957 -10.612225 -2.925009 -3.6713326 2.8661494 4.7136726 -6.4521375 -0.31669176 -1.4432067 5.768341 2.9624767 2.6874206 -0.48365813 8.632639 -0.47067824 -0.543971 -9.402165 4.745931 -2.1504467 1.8501567 6.2112155	Cannabidiolic acid is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a 3-p-mentha-1,8-dien-3-yl (limonene) group. It is a phytocannabinoid, a member of resorcinols, a polyketide and a dihydroxybenzoic acid. It derives from an olivetolic acid. It is a conjugate acid of a cannabidiolate.
108185	-0.6887045 10.182118 -3.80251 -5.7847424 3.0488021 -5.0038404 -13.337692 5.752921 -6.065483 3.3234422 7.9428086 -10.084496 2.1450386 11.394023 3.39374 -4.6853004 3.2256494 3.9329622 -12.968676 5.008382 -6.4750834 -1.1347125 -1.1555698 -10.994345 -1.9293132 -0.4779407 -2.55828 7.011106 -4.8085756 -6.876826 -1.0195036 1.4211662 4.1385922 7.0352335 2.2698607 8.02996 3.0780973 3.5277183 2.2171016 -0.88110065 -2.398017 -0.20327878 1.2055492 -5.2883987 -5.300261 -2.011979 10.720981 -5.575015 -0.6960416 3.0148165 8.699617 1.4261274 4.9939356 7.184641 -1.5136126 -0.9426199 -3.0564094 -7.955822 -7.0898814 -1.2463796 -2.3394227 -4.1145377 -0.046095114 6.7145605 -1.5140543 2.221423 -2.3260648 0.7702519 -3.3590615 6.916825 1.868361 2.059508 -4.8937593 -1.59284 -3.9474733 0.06611557 -4.9424076 8.884038 10.579473 9.923201 1.5285356 -5.175574 4.5592103 3.7193258 -3.3954604 0.5749525 2.8153567 0.17785862 11.342109 -6.083868 -3.516209 -7.5203185 0.9287397 -0.71381533 0.95642346 2.725833 -1.0402311 -1.5061114 -5.118848 3.613426 -1.363804 -4.300009 -8.289529 -3.9860835 4.653698 1.7026063 2.3857248 -1.2123088 -0.2307511 5.546931 -3.2447288 -4.643638 -8.655945 -7.0618744 8.8359165 -6.150235 5.0282364 4.257481 3.722711 10.100459 5.59789 -3.071001 -10.525935 -1.643476 11.530512 -6.9938335 10.785603 7.374387 1.7552497 3.3571599 8.738758 -0.4191489 -12.749195 4.9688587 13.452093 4.315832 -1.5977753 -6.0102625 7.9919567 8.578454 -3.750348 -1.3261799 -0.6563299 6.074009 11.93705 -10.3828535 -6.0608006 6.1538577 -11.631041 3.6750703 12.657564 -5.3674097 -15.797956 2.2966 -3.4761698 -2.648238 6.732128 3.4653475 2.6360629 -11.022716 -1.4748945 -0.693258 -9.661814 -3.2796662 8.29113 -6.8177586 14.990518 5.3990335 -1.6908419 -0.806639 0.082743235 -2.9277842 10.146669 -3.0446942 4.619027 -3.7180228 7.3825316 -1.0624502 -6.379209 0.27661428 9.274486 -2.950692 -5.1742578 -3.0483682 8.433842 0.13571301 -7.9584775 6.341808 -1.6067095 -1.0320022 13.067235 -0.3890905 -2.4136078 -4.094108 -6.803142 -3.3904767 0.45135236 -1.8467008 1.0683085 -1.9491348 3.4283862 -12.70044 0.90786636 3.6036017 -0.5466844 4.1717496 0.7842206 -3.4651537 10.37227 3.2968419 -3.0242748 13.320435 8.849324 5.97832 9.204704 4.059901 -2.1905348 4.651978 -1.1549228 -3.2543018 2.2099686 -16.180492 -9.886105 -2.4158213 -13.272899 1.0725039 9.876434 -9.849801 3.2869952 -5.947367 -0.56025857 10.522229 2.4557297 -5.2391505 -1.7548335 2.0789807 1.0608441 1.6650397 3.5127592 2.0602925 1.319206 -11.272111 -6.534115 0.6666389 -0.6843479 -4.838402 9.445658 1.1976134 -5.707042 2.8259797 5.1487684 5.669127 7.593377 -2.3187053 -5.3251896 -1.4239682 7.43089 -7.97229 0.42818215 -11.865767 -0.21238954 -4.1298366 -10.351154 5.754263 -8.04756 -0.9005552 -2.3954394 1.0299863 2.7813983 6.193915 1.621541 -0.78380424 3.3910122 11.974682 15.458424 -5.9960327 3.8621442 4.01556 -0.58956945 -1.532809 -8.104828 -10.033992 -3.8568654 8.46755 5.6799116 -2.0412557 6.2439914 -2.9872954 5.394927 -2.4288485 3.6045504 2.852868 8.468748 -4.8469 5.0199223 -5.68393 3.795394 4.0350604 0.09408337 5.2915187	Losartan carboxylic acid is a biphenylyltetrazole that is losartan with the hydroxymethyl group at position 5 on the imidazole ring replaced with a carboxylic acid. It has a role as a metabolite. It is a biphenylyltetrazole, a member of imidazoles and an organochlorine compound. It derives from a losartan.
24779559	6.187663 12.894986 4.0542707 -12.157064 2.459456 -11.524809 -6.206309 10.550794 -9.746702 8.514078 14.784938 -13.630443 4.2294145 -3.9410048 -2.2359512 -7.494469 1.5083585 12.066937 -19.95639 1.277424 -8.857297 -5.9112167 -0.35467905 -21.6416 -7.5117292 12.153814 0.5655963 17.677076 -11.397314 -10.732751 1.2590173 -8.747151 -3.3406389 10.333226 16.835789 11.264135 -6.7818727 24.82982 -2.9112012 11.280934 -4.2266855 -14.866188 -3.2497988 -7.172988 -19.945292 0.9706526 -2.7635105 5.957421 -2.8638554 10.698797 15.998688 7.7625327 11.8258095 11.03065 10.174283 -13.780193 1.3219008 -2.3813784 -1.4118583 -7.459944 -2.4782166 -20.33663 2.496155 25.489994 9.407905 2.4601135 0.14254154 -3.0526748 10.492403 -5.1642175 0.78828883 -1.5450363 -11.413179 11.044964 -3.536055 2.6111858 -5.6081576 13.531524 4.1580296 4.3890595 -11.177966 -2.7343023 0.90174085 13.688817 3.117079 -0.3890093 7.270862 6.241872 23.48951 -13.769323 4.4279304 10.068611 12.803428 -3.1115057 -1.1544329 -2.0768387 6.4448323 -1.6193477 11.495318 11.894801 11.53463 8.561628 -10.930577 -2.209825 -17.95412 8.285553 3.5440295 0.6135939 7.659153 18.136091 -9.14022 7.187997 -16.858027 -3.6697278 2.3538153 1.0952904 -6.6839705 7.566794 12.357071 16.424486 23.531645 5.38681 -11.516923 -0.8320604 10.385191 -30.278475 16.551172 23.071487 0.8045356 16.076591 21.427788 -12.143388 -9.265813 9.813378 17.06008 -5.2553186 9.730155 5.309632 25.73609 3.4820027 -11.104158 1.5002832 0.2489171 8.931256 21.838152 -30.12595 -8.734071 22.421364 -17.29279 2.8310556 6.523328 0.29572946 -16.255123 4.39827 -9.235523 7.861505 11.441005 21.394026 30.099493 -4.1415563 -21.046246 5.550869 -11.852304 -13.217811 14.948851 0.5433372 13.192104 17.92561 -11.155331 13.138095 9.199894 17.12073 -1.5012025 2.6514356 -4.795675 -1.0423446 27.359533 9.017768 -19.531857 -20.398985 1.6980691 2.9226582 -9.3476 2.3143864 14.466772 8.302659 -3.1386015 0.43628615 9.550669 14.690171 4.2416706 25.445486 -1.8621202 -2.500246 -0.0012614429 4.248436 6.1206436 12.033007 7.4593787 3.5205495 -13.357168 -1.5624028 8.26196 6.75789 5.345645 -11.526405 1.8069429 -0.34365326 2.169991 3.3932376 -8.417047 -0.6228409 10.111916 -17.45142 1.3096843 -2.1803184 -9.952517 -4.199052 19.56435 -6.2239037 -8.455787 12.451648 -11.241977 10.353504 -33.77114 4.340804 -11.51058 0.9832409 -12.0500345 11.812064 3.909646 5.605792 -9.6567745 -9.98512 2.0476782 1.3853618 23.57156 -1.9408739 -10.773076 -1.799259 -2.1039462 -3.8887756 5.950248 -5.4490213 6.2039227 6.021307 1.9953032 -3.9907863 -6.045191 16.1502 12.551568 -1.480387 -2.696422 1.9378015 4.506348 -5.5123186 12.383419 -14.966132 -13.125226 -7.405077 4.429586 -10.934974 -1.5916061 -8.527857 11.74295 -0.82934177 3.360925 -11.546642 14.130369 -7.62402 -9.747255 -5.47155 4.067539 2.37582 2.9792042 24.710114 -7.7231903 -10.117714 14.132605 -7.338742 -8.386776 -0.5406002 -8.138276 -3.140913 16.052238 8.152138 4.6379232 -6.390814 12.184056 10.136587 15.09463 2.8860989 12.062932 -1.856926 8.45681 -11.571758 7.8648133 0.54303944 7.3419557 10.158833	1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as stearoyl (octadecanoyl). It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphate and a phosphatidic acid 36:2. It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate(2-).
56955919	-2.593198 0.56811094 -1.4277358 -0.3325776 0.56657517 -6.18732 0.024486972 1.7061706 -2.74751 4.1587486 5.988537 -4.509916 -0.4317091 1.9867438 5.2543535 -4.68712 -2.0467567 -2.2414336 -8.728535 5.0844874 -6.3932104 -2.6474013 -2.779957 -3.7300344 -0.4744763 1.6360946 0.21058738 3.685513 -4.040532 -5.2173066 -2.88274 -0.73164046 -2.45482 8.416927 3.459799 3.525842 -4.846422 5.760574 0.278554 -0.47263902 -0.40914452 -1.8419598 3.73488 3.9427722 -4.6860385 0.976951 5.2393703 -3.6169014 -3.2753859 4.177528 3.4447112 0.41055095 5.8486814 3.5711133 0.8841965 3.0201855 -1.5311859 0.8439646 -2.3168652 -3.0911605 -1.0008531 -2.0749664 1.0066713 4.2878165 -7.279862 2.101445 1.1246895 -0.030558288 -1.5703378 0.24297582 1.7174591 -0.47448936 -1.8735288 -0.5170735 -3.3863564 -2.5934532 -3.6698866 2.266958 3.6647737 5.1619725 -0.41200656 0.28391683 -1.3923417 3.0391695 1.4406571 -1.0964276 -2.4580321 2.947928 2.5118923 1.0226572 -0.6253173 0.9376693 -3.548178 2.097629 -0.7492392 0.36119416 4.0796714 -2.8089225 -0.31891614 2.1144583 -3.1358004 1.4264848 -2.2850764 2.938635 -0.5802643 0.36583078 -2.4551475 -1.0555257 -0.40051135 1.9521729 -9.154386 -0.5461945 -1.7817006 -3.6092286 -1.1916373 1.3653808 0.62368065 2.8353918 -2.0327408 7.257915 3.9697058 0.6730385 -3.1703572 -3.5771644 3.151228 -3.7702327 7.5523744 0.389323 -0.5694054 2.2696047 5.5720563 -1.9049133 -2.3097742 4.949624 0.76261973 -1.2777965 3.7564983 -2.5680382 2.9590282 1.6658471 -4.3711786 1.1562481 1.1793041 0.79675174 8.107203 -1.0100919 -2.5027914 4.679059 -1.5823545 -0.41274473 3.4485996 -4.283505 -0.1921375 -0.7583358 -0.30585852 -1.6867418 0.13793513 -1.1519216 2.0722702 -1.6745995 -2.334265 1.3471915 -5.1439962 2.23621 0.69178504 -3.920494 5.819941 4.151598 -3.2626138 0.57053065 2.300139 1.7518753 2.8706293 1.3504416 0.3561319 -0.45165473 7.648169 4.7409515 -3.0703385 -2.8575392 0.6747264 4.6678133 -2.6791537 0.96849984 1.6497282 3.6317983 -2.3964465 1.7706487 1.9338937 1.100843 5.269873 5.3197546 2.761167 0.50316846 -0.59411883 -2.963279 3.189423 0.84685475 1.0076692 -0.6955972 -1.2343161 -7.2882676 5.2779613 4.131655 1.2522669 1.4244595 -0.2207115 0.6054187 2.4110775 2.8348768 -3.5309114 2.7089405 0.9041944 0.9879112 4.219096 2.0457733 -1.1709467 1.0325679 -2.1533148 0.084456906 -2.919872 -0.8703533 -3.4870129 2.454885 -3.6645877 -3.387645 0.8116278 1.339216 0.20770407 2.4807496 2.2082899 6.4901743 -1.308807 0.69302607 0.8525995 1.7501161 1.3252187 -0.47930747 -3.403781 -1.7398877 1.1232898 -1.5309021 0.020808473 -1.4002268 -2.9916854 1.2235684 5.367413 -2.7841818 -4.7512975 -0.13977568 1.6493672 2.1699457 3.1006103 2.2395039 -2.6946676 -1.2506604 3.3228562 -3.7819922 0.2762817 -1.1762956 3.2190576 -2.018042 -0.07960308 0.3823963 0.9071106 -1.819469 4.671482 2.576082 4.7522655 4.3170147 -0.15545648 -2.5945008 1.8364737 7.8413477 8.028571 -1.6254528 1.371417 0.28971082 3.6518085 -5.133812 -5.134384 -2.5517676 -2.5459707 5.3422313 7.5290146 -2.3878613 4.3054433 0.33399725 6.6223507 3.5476596 9.277222 -2.2685266 4.579642 -2.871295 0.1694082 -4.0446854 -0.29295158 3.3057647 7.0732713 -0.4010644	Thiosultap(1-) is a singly-charged S-alkyl thiosulfate anion obtained by deprotonation of one of the two thiosulfate OH grous of thiosultap. It is a conjugate base of a thiosultap. It is a conjugate acid of a thiosultap(2-).
51520636	1.536787 2.1064231 -1.4936104 -0.11716948 -2.3186464 -2.1009254 0.114319086 -0.3022672 -0.89063156 1.6836189 0.61735404 -0.6888936 1.1982623 -0.7583282 -0.42000622 -1.7466867 -0.13804612 0.2334427 -1.401231 2.1809952 -1.8508414 -1.2003319 -2.305283 -1.2716913 -1.8026755 1.1579062 -0.9735522 -0.038284197 -0.03932441 -2.1711876 -1.0124089 -0.34924135 1.1295474 3.4370582 3.0243382 -0.21254566 -1.5002079 -0.006154567 1.2495999 1.1124704 -1.6922424 0.32541987 1.4192595 0.7852425 -1.0405145 1.1051182 1.3907323 -0.91950494 -1.6529664 -0.8935757 1.8968842 -0.7811051 1.3583623 1.4150563 0.59771436 1.5414383 0.7850665 -0.7571197 -1.6579932 -0.8581749 0.81070197 -0.017861694 -0.32130444 1.5020547 -2.304765 1.1348898 0.68678313 1.6135979 -0.86314523 -0.6658869 0.5804142 3.4937966 -3.6212978 -3.673814 -1.1991595 -1.9258442 -2.9678485 0.79786897 1.709402 2.0259528 -0.37838477 -2.8352723 -0.6906529 2.4099407 0.9915228 -0.25399798 0.3109912 1.0771549 1.6451286 -0.41418934 -1.4352667 -0.9566864 -1.9284889 1.4024479 -2.4677143 2.0829828 0.8451077 -1.634819 -1.0610459 -0.83723587 3.1683602 -4.314298 -1.9231472 -0.8356124 1.3785585 -0.91318727 0.35521752 -1.5320268 -0.6973418 1.7865642 -0.78866994 -0.115999386 -1.348855 -0.6914706 3.0005884 -0.49014485 1.6276706 -0.98466814 1.2152898 1.7139804 1.4108744 -2.542523 -2.1028857 -0.14640768 1.7828462 -3.0136952 4.236698 1.6087688 0.14882964 1.1783338 1.6173265 -0.6543353 -3.4579926 1.7104656 3.7559834 0.037386343 1.7976828 -0.13340601 2.6109712 0.8487922 -0.31557378 0.27206886 1.009583 1.7229606 2.9905343 -0.35904902 -1.6382337 3.6317244 -1.3168644 0.90547115 0.6223734 0.21553692 -1.8329604 -0.99407184 -0.7523857 -0.6253658 3.1726308 0.5152654 0.4017537 -2.490837 -0.94149923 -0.3091934 -2.8618174 0.17281201 0.052355587 -3.618675 4.6907234 2.2992651 -0.23396058 0.060201496 -1.5639654 0.13125618 1.8601422 0.0779197 1.2358271 -0.9596128 1.368444 2.1042223 0.7982465 -0.31140137 0.7598259 -0.3469137 -1.3785222 -1.649147 0.7948177 -1.4368464 -1.4779919 0.7212583 1.2352028 0.07217698 5.05238 2.3374765 1.138323 0.1749446 -2.0654633 0.7826398 1.8112884 0.028006002 0.2465697 -1.3518491 0.339132 -1.5773072 2.2431026 1.9160136 -0.086028084 0.23163214 1.0792481 -0.94296724 0.15632874 1.6461608 0.5935467 1.9547209 1.3708193 1.4990101 3.5676467 1.5858791 -1.0655862 0.2595534 -0.14441344 0.9978422 3.0371945 -3.6587667 -0.5601784 0.22054034 -3.3553922 -1.8612036 0.21044384 -2.1738367 -1.4010917 -0.29150385 -0.025983512 2.2761052 0.32960764 -0.24653554 1.4221826 0.8770403 0.4519351 -0.034854453 0.8589089 0.21537119 2.3067293 -2.9015245 -1.7078166 0.2435376 -1.5597847 -1.6387192 1.3379467 0.82859 -1.0371351 0.27818152 2.4694562 1.5761188 0.14021839 2.3131433 0.42261633 2.4772885 2.1552625 -2.9512398 0.7676007 -2.5307865 -1.1000879 -0.71097076 -1.9211574 0.42337888 -1.2732795 -1.1578009 0.83650917 1.5050838 3.2357373 1.4571586 -1.5317163 2.323838 1.9915785 2.287936 1.9875075 -2.243912 2.2192702 0.29108965 -2.2083607 -1.3546902 -0.55043983 -1.9364154 -1.3546418 0.41629937 1.4456357 -2.5306582 -0.47086862 1.2741232 0.60834116 -0.7862063 3.7326927 -2.1509984 1.5982565 -1.0982556 -0.061727136 -2.9440053 -0.53765893 0.17964454 1.5563891 -0.7046435	D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has S-configuration. The major species at pH 7.3. It is an enantiomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid.
18752	-1.4676869 2.7559142 -2.2548318 -2.5474253 1.933158 -7.226394 -4.6221232 1.6353421 -2.3296869 2.1530757 5.3743606 -4.498768 0.7853832 2.6781757 2.3424573 -3.1917117 0.6240698 -0.54965776 -7.2387137 3.9968352 -3.7161236 -1.4022057 0.19473968 -3.5380015 -0.07975732 -2.0376952 0.3898595 3.483292 -3.4168267 -3.2169425 -1.1521323 -0.9079103 0.80115163 5.428535 -0.23390901 4.52262 0.027282707 2.8893628 1.6602726 0.023538107 -0.73460865 2.5324514 1.2138615 -0.2832197 -3.279371 -2.6022925 4.795752 -2.8979979 -1.945588 4.0006247 3.9699123 1.7416046 2.9412067 2.3618789 -1.0177541 1.1738687 -2.245754 -2.2202647 -3.6119113 -2.2242565 1.2712669 0.18859708 0.39062622 0.19637892 -4.2346816 1.9350098 1.082426 1.8775711 -0.025055334 2.8915622 1.4760153 0.82180274 -2.107115 0.9008643 -2.3000238 -1.0004213 -5.3189945 4.3851886 5.1206036 7.4081388 0.50885403 -3.8879495 -0.8483739 2.3606174 -0.029551297 -1.6570455 -2.441509 0.8213681 5.085537 -0.52503973 -1.8589284 -2.9926546 -1.6579984 3.5188847 0.25026134 1.1047585 3.8363967 -2.273529 -3.8476672 0.9220439 -2.8171487 -1.2331259 -4.377603 -0.47681916 1.9952519 -0.0688816 -0.30362788 -5.2610173 1.3969122 2.5087357 -6.369965 -2.396476 -2.6316228 -1.6206837 3.8380816 -0.30182225 3.82419 2.0143209 -1.1288471 4.8458023 2.3284245 -2.2562363 -3.5035279 -3.0751007 5.296148 -3.054984 6.012347 1.7916902 0.3306857 3.024735 4.5445266 0.26575965 -3.5929508 4.7333865 2.8395042 0.30419278 -0.20070954 -2.2732089 2.6284645 3.589815 -1.36407 -1.5667435 -0.49886876 0.41384298 7.554098 -3.2499993 -3.0631058 3.6867852 -4.1838694 0.082521826 6.2228527 -3.4326985 -3.1552987 0.31201318 -1.5064903 0.6466575 2.2109022 -0.31319028 2.1053855 -4.051439 -2.0281432 -2.051011 -4.3497734 -0.2708618 4.0443587 -3.3607051 7.54465 3.7101812 -4.481651 -2.4103794 1.9878721 -0.23353165 4.4492536 0.47004747 2.2492144 -1.1777858 5.3395314 2.196235 -2.631456 -1.501286 4.1925554 1.6629878 -1.9754559 -0.20201857 2.6480727 2.1442392 -4.0680394 1.6559292 0.66577315 0.6334856 5.9513803 -0.3011874 1.7936246 -1.187195 -2.8241534 -2.0224156 3.574174 -0.13789448 0.082128674 -1.7323068 -1.8049666 -7.3068914 2.535603 3.8249676 0.7319894 2.3358576 1.4930317 0.6076446 5.446757 4.2778687 -2.422852 4.09468 0.48770642 2.013481 3.034306 2.5850215 -2.090566 2.0199733 -1.4562582 -1.2591938 0.5634724 -5.4112363 -5.714855 0.01150465 -3.836631 -0.8733835 3.839231 0.008882016 1.1405362 -0.41996586 1.3700669 7.6506677 -1.3908838 -1.0410204 -0.9457476 2.551865 0.60924 0.049394317 -0.26110667 -0.50313437 1.5611603 -1.228949 -1.1461838 -0.17389876 -3.0128853 -2.0420256 4.2225666 -1.8333493 -2.5800405 1.2819077 0.67950803 3.443895 3.3059664 -0.63661027 -3.950421 0.7577746 1.3482157 -1.9926212 1.0366703 -3.3024359 0.15593334 -2.3600905 -1.7822745 3.4122162 -1.4881209 -2.3414488 -1.069494 3.3687468 0.5055477 3.3863227 0.70218295 -0.9463796 1.905528 5.1791797 6.379443 -4.090526 2.0973113 1.8250667 2.222268 -0.21813291 -5.579758 -4.1702485 -2.2480025 5.38923 4.4562674 -3.0670586 5.2649384 -0.44259334 3.3030198 -1.8530648 5.2501407 -1.5789008 4.8319535 -2.5817916 -0.124465376 -3.3891838 -0.06604608 1.3738549 1.5145115 2.8914607	Asulam is a carbamate ester that is methyl carbamate substituted by a (4-aminophenyl)sulfonyl group at the nitrogen atom. A dihydropteroate synthase inhibitor, it is used (normally as the corresponding sodium salt, asulam-sodium) as a herbicide, mainly for killing bracken. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a sulfonamide, a carbamate ester, a substituted aniline and a primary amino compound. It is a conjugate acid of an asulam(1-).
72715827	0.9660033 8.3498125 -1.6420597 -5.2602196 -5.274229 -13.45875 -3.4525237 -0.5782688 3.685451 4.1271544 10.322634 -8.84224 -4.0676265 14.364887 6.1815505 -0.47871178 10.615807 0.9457693 -20.21532 9.878565 -4.8511043 -13.406446 -3.3717892 -5.8370705 -2.742461 0.08903754 -0.76303077 14.45808 -0.536072 -5.8082933 1.5056998 -3.6457865 2.0960286 9.912594 11.428847 2.234527 -4.322189 8.071378 -0.33809265 -3.105233 -5.745366 2.2589672 0.21363121 -9.571846 2.6760404 -3.2492466 6.3559475 -3.6491427 1.1831999 12.432153 11.7244 -5.3202243 8.072648 6.148859 4.377307 5.115568 -8.536716 -0.5113705 -8.068554 -1.9623483 -0.6765407 -3.8647935 -5.661805 10.778185 -4.1290536 -3.0104547 4.1297526 7.652083 -2.32983 4.148209 1.2106192 -0.7195045 -7.7107296 0.05304582 -1.7378064 -8.326103 -14.677926 16.449463 10.807877 13.089887 -7.0639024 -7.848081 -2.1099489 4.8081164 1.9224116 -5.2858796 2.1393452 -5.858598 13.897822 -5.1531844 -0.1980722 -1.0852196 -3.9859715 1.4488441 -3.467247 5.985454 4.0400753 2.691801 -1.966855 -3.4640367 6.2900243 -13.146376 -15.27106 -2.3159482 11.310603 2.7545397 -2.1599984 -7.6863565 -1.7952342 2.987475 -8.313063 -1.3233545 -0.24144897 -0.8233918 16.583246 -6.989823 1.2570626 -1.438748 8.39285 8.292631 9.521788 1.6576843 -11.524872 -2.8332102 12.852883 -16.252287 14.826832 6.182478 -9.040299 5.6555405 4.919074 1.7367848 -17.915638 7.9068856 20.209862 8.91586 5.2272763 -2.9221761 10.344885 15.630393 -7.0347166 -3.1186347 -5.2285333 4.4715786 15.326883 -6.7135515 -6.5923095 9.044966 -11.301785 3.11322 10.030513 0.7052169 -22.358982 3.191403 -2.6562471 3.5030372 15.255896 4.78901 2.6884942 -9.695069 -11.758727 2.5425045 -6.230415 -1.958539 6.782157 -8.224379 23.581408 10.426594 -11.160521 -5.971343 2.2113223 7.526962 7.5067406 -3.8253725 -1.9745437 -1.9830927 8.449463 6.856347 -2.2235823 3.5587492 -1.3457355 0.5717119 -11.82698 -3.7688046 1.9314647 -7.5859017 -8.147072 4.6205 3.3026617 1.3090366 3.2560177 6.944577 1.2228937 2.070463 -8.009909 0.27503267 6.1751676 -4.0619254 0.7078767 3.235004 2.1794405 -8.97264 5.200146 11.216567 4.699074 0.6531152 0.23182857 -1.130847 5.352867 6.9268403 -0.10402005 6.7894406 -3.2399096 -3.1470332 2.2306333 2.9939287 0.5919354 3.695536 0.515252 -2.8721278 2.1513638 -8.981932 -1.7699597 4.604064 -9.291318 -8.419046 1.0165784 -4.399152 2.826111 -2.6326313 6.8957787 9.105895 3.9356842 -1.3090452 -2.5095282 1.2901651 1.301945 -2.1175485 -3.98338 -7.2594786 -1.4037335 -8.849826 -8.044685 -0.8663788 2.8998697 -4.987553 3.1423745 -1.3324687 -3.0676804 -3.595026 4.1306863 6.2701173 1.3112316 4.0889273 2.1235385 2.626931 4.5336366 -14.001709 3.0355637 -2.694268 -4.2168775 -8.095504 -6.5102487 0.052407786 -3.8768497 0.12978879 4.1005263 3.0669122 6.8324976 3.265001 4.7568994 -3.579396 1.9562829 11.775481 15.206824 1.2125366 5.749426 1.4868219 3.039068 -2.111978 -13.749519 -10.412049 -7.882952 8.458137 9.352927 -11.28745 -0.3431275 -2.9957225 13.054586 2.7099438 1.8382475 -3.6456292 17.548132 -3.1190653 1.9978713 -14.102496 3.6763823 -4.465614 6.614213 10.523084	10-carboxy-13-deoxydaunorubicin zwitterion is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxydaunorubicin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin.
56927955	2.604116 2.617031 -1.8226321 -2.1192248 -3.6097128 -1.3814836 -2.2577436 -0.0015351069 0.85922563 4.176562 2.2571015 -1.4431891 -0.5522478 5.0413733 0.26846737 -0.69124496 6.314539 -0.7928555 -3.6914945 1.4443318 -1.3764763 -5.6210637 -5.641926 -0.64849627 -3.521162 -0.66008264 0.5938368 6.8154364 0.20727968 -2.0635357 0.65463257 0.20620649 -0.17479572 1.9366156 4.5286255 0.028350027 -0.41319993 2.586345 -1.7703891 -1.0440414 -1.0662613 1.9670153 5.4727716 -1.4717404 0.61695987 -1.4440851 0.45507962 -1.4073528 -0.74448264 1.8973122 2.9912753 -2.5434906 2.0922787 0.6896205 0.9535124 4.571027 -1.054499 2.5579612 -0.021021813 0.27607653 3.0099113 -1.8054014 -2.1559508 5.701335 -1.4603221 -0.008338571 1.6039506 1.5714164 1.504602 0.036679883 -0.84687066 1.2787728 -2.763628 -0.7934349 2.232981 -2.109314 -2.633327 4.973156 2.7220855 2.3390088 -2.9900928 -1.1352133 0.531168 3.955279 1.5999123 -3.3941014 1.4128855 -2.588616 5.8497405 -2.684775 0.96589804 0.37537304 -1.3914368 1.6428235 -2.5269687 1.8837681 -0.338457 0.18258661 -1.1916337 -0.81854624 1.5241936 -5.547661 -4.884867 -0.6505686 2.9554472 2.2351682 -3.4998965 -3.377709 -1.2062256 3.4872932 -2.6222165 0.40034387 0.6099184 0.42324293 3.2138426 -3.1076665 -0.057534046 -1.0594121 2.9412136 3.9116518 0.5188801 1.4558159 -0.9521524 -1.2470963 3.2566607 -5.5715213 4.4850855 1.1475067 -1.9363004 3.8032217 1.0078849 0.619458 -6.153974 2.4274466 6.5859876 1.7930198 1.838195 2.557197 5.0256276 4.2986727 -2.265625 -1.229675 -1.1157719 3.3743792 0.37715036 -4.4984603 -2.4510317 2.01786 -3.19343 -0.4238091 -2.4454691 -0.24777429 -4.311849 2.1822038 2.2907176 -1.4836372 2.3326752 2.637367 2.3423164 -2.6324315 -3.0503826 1.590249 -2.296406 -3.6037822 -4.037314 -0.6579728 4.513413 2.6216323 -3.06297 -1.50034 -0.6642516 2.6698663 1.0060238 0.17455278 -1.9707252 -1.2541813 1.1810218 3.5760858 -0.35650164 2.3237724 -0.4996193 1.3062701 -4.3729715 -0.76258343 2.484906 -0.52239096 -4.1289005 1.3686612 1.2548705 0.7166345 3.0394607 3.2112641 1.7372916 -2.035124 0.6300171 0.2152443 4.340251 -0.39912304 1.2165139 2.081505 0.03329143 -0.88674045 1.8210843 4.148731 0.7232387 1.1288171 2.0472953 -1.1238365 1.3766958 2.288865 0.5277602 0.434375 -1.4167941 -3.3066223 1.601904 0.7552784 0.49147326 -2.2140727 0.043842077 1.5147517 2.113931 -0.13729191 -1.7273893 0.5539156 -1.8297997 -2.1607244 -0.5635154 0.88384044 -0.31706774 1.7153858 -0.039982438 0.06810242 3.2183533 -2.1228096 1.2358696 1.6842005 0.3353332 0.042443886 -1.5273744 -4.810502 -0.52860266 -0.8997332 -3.1353238 -0.31575263 -2.2252896 -1.3458725 -0.30975297 1.8161899 -1.4026328 -2.5931573 1.8080676 1.7893524 -0.14528877 1.3582938 0.0012564212 2.0518708 3.2780874 -2.4245446 1.2916013 -0.28074133 -3.3097427 -0.9462572 -2.523595 -0.5186604 -4.0940704 -1.0236568 1.0019984 -0.3546328 2.3984768 -0.50189567 -1.0796869 -1.1860225 -0.8825783 4.5071607 2.3627944 -2.2729056 -0.7181559 1.2527078 -1.8370703 -2.947961 -7.869577 -1.4248033 -1.9657054 1.8773308 -0.011199594 -4.417626 -4.8710084 -0.47562182 5.524806 2.552345 2.106021 -1.2111281 6.3324094 0.9080785 -2.5971425 -6.2941375 1.8148752 -1.4724536 1.3709906 3.6822155	7-hydroxy-4-isopropenyl-7-methyloxepan-2-one is a terpene lactone that is oxepan-2-one bearing an isopropenyl substituent at position 4 as well as hydroxy and methyl substituents at position 7. It is an epsilon-lactone, a monoterpenoid and a terpene lactone.
71581037	7.8515253 23.487982 5.619072 -10.278875 7.0379806 -27.437809 -5.1721587 17.7214 0.64197356 17.033932 20.625683 -18.374895 1.7607902 7.4205875 5.7993536 -10.458586 9.713881 3.9363854 -39.49657 14.554363 -20.413378 -19.867065 -18.38433 -24.169708 -18.26257 11.786641 5.468767 25.016844 -10.834991 -18.05316 -0.15866336 -4.02055 2.3780434 18.930176 25.699764 12.735096 2.2540746 27.382837 -0.43694583 8.225264 -12.105371 -5.5944333 -5.8240185 -9.123177 -25.64292 1.6400751 6.3436446 1.8001181 -3.870939 13.567905 25.206566 3.0999503 16.907276 15.39874 20.388031 -9.857171 2.1860106 -1.0738981 -7.0062737 -15.607431 3.950717 -19.138556 10.881275 25.130835 -2.1312156 -0.2925491 5.8928614 1.3771322 8.966506 -0.37073478 2.7686567 6.330422 -24.003159 12.025298 -1.5086277 4.3890696 -19.967663 14.429974 8.2139635 7.7783666 -12.130856 -10.024401 0.40876454 15.873851 3.6289217 -3.1325715 12.131311 7.261323 23.84459 -16.107166 -2.7561507 2.162335 13.518045 2.8228269 -6.948163 -1.822122 14.95432 -2.985593 8.574451 6.927398 13.314338 10.829213 -15.86654 -2.906811 -7.329534 1.5249064 1.7149346 0.049543645 11.05501 27.822084 -20.850689 -1.4640789 -19.863283 -4.8960786 13.239809 -1.9923913 -6.154594 6.6631227 17.111095 20.554258 26.491331 0.06395348 -25.104431 -0.88388044 15.9783945 -34.03221 34.315407 23.613892 -5.9223456 27.29901 20.929245 -4.9763026 -21.00816 22.226196 32.601482 -2.4059637 10.450324 1.3666948 36.19277 18.700075 -4.799325 -4.6232977 5.5649967 20.183237 33.65706 -33.98016 -10.356106 33.105953 -29.799562 4.188464 16.592861 -0.36855507 -29.535383 5.884772 -10.699611 8.185511 21.831442 27.015253 34.753895 -14.179456 -22.493847 4.462541 -24.483166 -14.273146 14.74951 -10.389031 32.308956 19.287617 -18.929892 2.7287009 8.364516 17.304579 12.349481 -4.3212705 0.5396507 -5.266487 33.778004 12.110254 -9.42683 -10.342494 2.771728 -1.3278452 -10.365637 -1.4144222 21.365993 4.8118567 -4.8623877 -4.9980817 5.7635665 4.0232644 17.081944 20.171124 3.2053704 -6.166071 -4.267261 10.447325 6.0631 0.96791774 1.5703564 -0.5954419 -11.50349 -10.099117 14.640936 16.454052 4.712752 -1.923732 2.9378 -5.1268425 12.802295 12.4500675 1.1639884 5.4975734 5.539567 -4.2406087 3.5091283 9.909197 -8.102603 4.064807 18.139854 -4.5211062 -6.442367 -0.84875035 -12.829599 11.817968 -29.071772 -6.388771 -10.929707 1.6381756 -2.7437456 2.3367558 2.2779906 13.502712 -9.848726 -9.198562 0.24990645 2.3465836 25.585314 -5.254461 -8.826837 -7.481703 4.600772 -1.12504 -0.1378017 -6.4426446 12.528034 0.57992464 1.3740366 -9.578857 -7.0909863 6.7176304 20.282234 8.161163 3.864329 2.0452085 -0.55172855 4.757094 10.932868 -24.06145 -11.133403 -7.1951027 -0.9045339 -14.290326 -6.4929066 -5.5718117 9.32908 -2.8710234 11.589077 -1.3510526 14.495045 -9.143474 -4.3396153 3.716837 13.803131 0.14875701 20.513165 15.002776 -6.022451 -13.923822 5.1449003 -1.415048 -3.5896838 -3.2960134 -10.081388 0.010894716 17.47012 -5.108642 1.8379743 -9.332221 14.278999 -0.46595666 19.070875 -3.021345 18.258333 -6.1333003 5.8597383 -19.928383 2.027893 8.728669 8.30914 10.2494	(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z)-3-oxoicosa-11,14-dienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-).
45480588	-5.050409 25.511208 7.8650084 -22.883598 1.3035886 -58.463024 -3.84101 3.6722753 13.192863 10.893049 15.212908 -25.730593 -19.406778 21.404543 12.8949 -12.535176 9.593786 -9.967262 -78.21413 33.76425 -32.952705 -41.994736 -20.121424 -34.679115 -33.28373 14.904454 4.781355 39.215652 -8.71393 -26.421629 12.712935 -15.579938 -0.098119676 37.192318 53.72867 12.087704 -19.505665 50.033688 -5.6950974 15.200977 -26.751188 3.1607065 -12.223584 -10.243057 -24.304176 -18.877935 -3.7587674 11.645982 1.4955623 63.85858 35.03145 -2.2614048 31.555649 11.4856 47.543026 -7.952418 -3.689358 18.82386 -15.9212 -9.319608 2.8995628 -36.327267 6.4625907 44.96057 -8.597187 1.9486445 14.468076 12.460587 9.672071 -15.768755 -8.202692 10.720588 -41.724327 24.581808 -7.223434 -14.530583 -50.73262 36.9763 2.9729288 28.481339 -47.845795 -18.841152 -9.809076 24.209425 21.373438 -15.588265 18.983242 6.9146476 48.659027 -16.70321 -6.935929 9.708422 6.523743 11.56656 -4.2611775 -7.6492033 18.290201 6.6633744 11.329464 1.9147217 32.53499 -1.0060703 -37.709892 -6.970151 10.398681 18.489502 -2.5515954 -13.083349 0.84815013 34.021694 -29.66157 13.019983 -18.658491 -2.3331506 38.18812 -24.374237 -3.683529 25.777311 34.6465 30.264372 38.957863 15.220197 -34.069733 -9.536923 30.033348 -82.839424 62.901814 39.200676 -29.637781 29.289244 30.671015 -5.336696 -44.930847 56.31575 60.719532 6.4918 12.582029 -2.1649811 59.19078 31.441216 -32.89491 -4.9114757 -0.43404406 16.246923 71.43824 -52.223366 -22.483654 54.006386 -48.184673 4.4350452 27.254303 6.35479 -36.48649 20.089203 -13.555571 18.52975 52.40596 37.199886 70.65799 -20.679993 -66.156364 7.322097 -28.403154 -16.91339 29.218771 -9.712813 84.58148 42.391735 -44.03743 8.88189 27.700035 49.43395 13.530863 5.1405473 -12.299578 -10.531058 55.079647 46.00877 -41.739113 -42.10167 -12.54312 8.958709 -33.55486 5.2824597 19.574306 -1.1852977 -9.982112 -4.859283 20.84532 19.964903 22.064526 33.81603 5.3603272 6.0839586 5.895169 7.881051 10.112843 9.936838 17.280842 7.758491 -11.725825 -9.185543 20.764849 47.136276 14.714609 -14.06893 2.0767703 10.860629 5.904001 24.403852 -3.822009 -13.516292 -9.543033 -27.99535 -12.710072 22.918163 -20.328451 3.4748864 22.80585 -17.231852 -7.1590953 1.1545537 -11.283055 25.971867 -47.526352 -15.6780615 -27.0936 10.597207 -4.438703 26.76117 4.898172 19.58393 -9.732848 -12.783856 1.1751871 8.118467 40.87432 -2.237531 -39.984406 -10.146264 -5.6949716 -3.2083077 4.786674 -11.256882 25.174961 5.9201207 9.229408 -22.411581 -17.161583 0.40948436 20.0143 8.622181 -10.997107 20.588882 8.518604 15.859435 15.027974 -44.92406 -16.549925 7.5792437 -18.863823 -21.244312 -5.8491883 -9.39319 13.6275425 -7.17705 9.217741 5.890991 36.400818 -9.770884 -5.1507096 -16.466852 6.481629 10.10415 44.875484 29.837725 -9.574942 -16.394478 23.62947 6.932362 -21.16295 -11.168858 -8.357747 15.386682 40.599483 -11.529534 -5.3780155 -8.964732 37.009224 7.728005 29.392412 -11.233295 55.19912 -16.671146 8.363742 -53.05955 -3.1298833 -12.985598 21.369617 21.405851	GPL-9I is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
91850697	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824719 -6.486122 -11.610266 6.0927653 6.2101192 -3.7564156 6.811029 -12.336334 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963483 -8.537881 3.5201423 -3.1664488 4.0995336 11.654039 20.687265 1.2367092 -7.1271267 13.269583 4.091503 0.8342877 -13.337427 6.024906 -2.0362947 1.4981009 -4.4986415 -0.004717365 -1.0769062 9.974668 -1.8856939 27.35718 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.751749 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850896 6.658256 -8.997618 0.89066756 6.9024305 4.955562 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.7476964 -0.79038644 -8.881933 -22.732826 13.487685 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.248758 7.9410944 -3.8129115 11.709257 3.6441555 11.226466 -3.7008882 -1.9309232 0.49266806 -0.3122953 6.4427857 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.781621 12.958441 -0.95787597 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159353 3.939273 -2.3972685 18.635489 -12.817227 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289059 -4.9064927 9.729334 -24.354025 21.824532 11.183571 -15.604641 11.257681 0.54571223 7.1940475 -17.730225 22.747013 26.900904 5.0258827 5.823395 -4.6629076 22.806746 17.912113 -10.264705 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.094295 1.1107395 6.141402 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342708 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.2712825 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.772223 3.7284 8.288073 0.8703672 9.529584 3.0175486 1.7790236 3.1550965 3.2426012 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.606561 0.89843655 -0.24386126 10.032388 2.6191208 -3.2796803 -8.916223 -4.641253 -6.2198734 11.32622 -3.8611224 -0.17291829 6.806307 -7.0902934 -2.4803095 0.62697023 -2.4734063 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449598 2.8601084 2.405508 -8.785033 -4.2295365 -2.2563267 5.1177063 4.6394486 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.8686614 4.46424 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004823 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.69037354 13.142958 -12.096896 -7.104081 -4.1059217 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556313 5.5166593	Beta-D-Manp-(1->4)-alpha-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
85570	-0.83689547 1.6824167 -1.9935964 -1.4719146 0.80114913 -4.89171 -3.474658 2.8302653 -1.5868875 2.2500637 4.3577976 -4.135857 0.111454606 4.0925913 2.8412557 -2.9297216 -0.51795155 -0.06566763 -5.468888 1.7946222 -3.9138155 -1.3239586 0.53083783 -2.8223937 1.0418386 -1.2472055 -0.10204238 3.2796853 -3.6974604 -2.1546478 -1.709434 -0.9037387 0.5037954 3.205156 -0.94426477 3.1224568 0.25987178 1.6513983 -0.68195295 -0.7079451 -0.6878911 0.7464426 2.5676205 -0.95552003 -2.494181 -0.88066113 5.563489 -2.6709871 -1.9796306 2.9677489 3.1663954 0.8221016 2.950017 2.567868 -1.6973246 1.0510067 -3.1638377 -2.1560354 -3.0474129 -0.65686905 1.1681736 0.3630039 -0.8657644 -1.0237496 -2.6796134 1.3239971 0.35324132 1.2437422 -0.28463846 1.2379727 1.6676273 -0.6757159 0.04279732 -0.1406962 -1.7147436 -1.9085879 -3.1426811 3.4446166 5.363373 4.5812387 2.4948976 -2.3143072 -0.010481626 -0.06058629 -1.304997 -0.4929156 -1.1849372 0.5851463 3.4317288 -0.533266 -0.6639552 -2.8692114 -1.9765093 0.8990912 0.19662595 1.7202477 3.691858 -0.8350589 -3.6501598 1.6048478 -3.993781 -1.5730247 -3.6488228 0.63750565 1.7077614 0.20592102 -1.1006364 -3.6235116 2.0533395 0.52787566 -5.2999434 -0.76831734 -0.59361345 -2.964862 2.923768 -0.037504554 3.1894348 0.47336316 -1.3755018 4.8927035 1.8198332 -0.7723633 -2.8040388 -3.40908 3.5834525 -1.9184738 2.8994498 0.5850156 1.1958106 1.6122384 2.7223318 -0.3427962 -2.3330781 0.8807704 1.3628664 1.0004022 1.5812143 -2.8938165 0.73186415 2.8410869 -2.196143 -0.43485236 -0.70391953 0.27521378 6.238872 -1.6887293 -1.8880075 2.1050897 -2.163681 -0.28009522 4.7227316 -4.4294662 -3.4277136 -0.94875604 -0.6362735 -0.46708113 1.2087091 -0.6383019 -0.09486199 -2.0669422 0.40565056 -0.4262915 -3.3149745 0.59297323 2.8477526 -1.7509636 3.8997922 1.6890057 -2.8435323 -1.8818126 2.3602986 0.1818564 3.2822385 -0.2786439 1.061521 -0.85332835 3.7519 2.0434341 -1.8764882 -0.08969513 3.3791451 3.0295708 -2.587205 -0.53831273 0.82658386 1.4327172 -2.9322429 2.1573434 -0.23445094 0.22930637 4.0708275 1.1100575 0.6848776 0.14037779 -3.0789948 -3.0048616 1.9187562 -0.16857436 -1.143672 -0.98635375 -0.88720626 -7.2553735 2.3414493 3.1366038 0.7854528 2.0122068 0.2821251 -0.7473786 4.441011 3.8012643 -2.3494215 3.6732893 -0.10183579 2.0407526 2.2179158 0.34805176 -0.23344642 0.7329263 -1.5719823 -2.0946 -0.34680155 -4.542697 -4.869569 -0.6534617 -2.3190153 -1.6431885 4.270797 -0.2117391 2.2340875 -1.3675935 1.6782732 6.897894 0.65687096 -0.58793676 -0.82110286 0.12821454 -0.5031921 0.30773428 -0.07507171 -0.8858947 0.4900458 -2.3618126 -1.7869909 0.4155908 -1.8302984 -0.85723585 4.1365905 -0.7640513 -2.526553 0.6995262 -0.5832766 3.8426704 2.6704805 -0.8480882 -3.8464937 -0.5273987 1.0471027 -1.0874938 0.43103245 -3.4739478 0.56569076 -1.7197325 -0.953805 2.9542384 -2.9634135 -1.2490524 -1.3560365 1.7497296 -0.5555834 3.8877087 1.5200157 -1.3046999 0.6142818 5.521607 5.6527176 -3.0745723 2.6216078 2.3984654 1.9679979 -0.99649364 -4.4454727 -3.7771428 -2.8102384 4.672979 3.9795911 -3.1976516 3.8273132 -0.6869793 4.021701 0.4175974 3.5728695 -0.35436678 4.198 -1.6850736 0.04725008 -2.3736773 0.04767529 1.5382315 2.1781402 2.2074826	Toluene-4-sulfonate is an arenesulfonate oxoanion that is the conjugate base of toluene-4-sulfonic acid. It is a conjugate base of a toluene-4-sulfonic acid.
91666336	0.5782729 8.145567 -2.7285888 0.35811663 1.3804263 -10.309738 -7.409993 4.8687387 6.1867914 5.202548 5.254347 -8.061002 -3.9233627 12.218889 5.2124796 -1.9037818 4.0903654 -1.730451 -16.495556 5.3359523 -6.5868764 -4.650001 -13.257393 -3.3045862 -6.052236 1.4662672 -3.6822917 5.597982 3.0931559 -5.278079 3.8779933 -0.6952162 5.3629594 6.8462424 11.271031 -1.7644129 0.6915424 5.162948 2.6086338 -6.857604 -6.449397 0.23248759 -0.30669764 -0.73865736 -4.4765162 -1.6831307 5.1076503 -0.6929725 -2.0094557 5.8537836 7.5669603 -5.2222533 5.7143497 5.6684847 4.3143773 -1.4320602 -3.3361797 -0.8875373 -4.845673 -2.8093445 1.68641 -3.4043636 0.7422146 5.5924935 -4.088244 -1.5324903 1.9697193 3.2098155 -0.970206 -0.4431472 0.50388277 -0.48491794 -3.830916 0.14693731 -0.1646772 1.5622082 -5.9268317 5.558066 5.553237 2.8749282 -2.6615672 -5.11811 1.9026433 5.187063 -2.8566697 -1.617662 6.40317 -1.2028635 4.729487 -5.69587 -0.16535656 -3.866826 0.52623403 -3.3599603 -5.290659 -1.1294705 3.6020076 -3.4447453 -0.25507906 -2.0019984 3.2023258 -0.09719537 -9.5329485 -0.33656934 7.8947334 2.2062159 4.8872204 0.9818867 0.874527 3.3142977 -4.7268276 1.0503066 0.6192218 -3.588982 12.387933 -4.917042 -2.0341723 0.8539977 12.484791 7.558744 6.3826003 -0.42705312 -12.098826 -1.3107336 8.438145 -9.443511 12.560519 4.541313 -4.935059 6.7486434 -0.368522 2.5406036 -9.738753 6.4346294 15.823656 1.4566728 4.953991 -2.942498 8.059291 9.681772 2.701023 -2.9607677 6.199587 6.9797683 7.9951916 0.69578576 -3.906885 11.552549 -12.162011 -0.8633525 6.824976 -0.15375867 -11.936933 -0.13846517 -0.21667069 -0.326402 9.428977 5.0256705 4.4860506 -4.833074 -4.370279 -2.652999 -8.702582 -1.4079764 3.7010832 -6.598016 15.694273 4.475565 -4.33187 -2.8468444 1.2639242 -1.7297888 7.983862 -6.3766727 1.9770466 -0.831031 3.6824715 -0.31453288 1.8797369 5.2532735 -3.3857086 -0.39577943 -2.1721113 -3.2409487 5.7657585 -1.7707833 0.19938785 -3.762376 2.2478123 -4.009609 10.30332 -2.0889437 -3.3580108 1.664011 -5.3849587 2.7791727 -0.7261034 -4.058605 2.0584025 -1.1846757 4.4356146 -2.9411438 4.5887556 7.7303805 4.9144893 0.39374948 1.4551595 -6.115105 4.695187 3.8159146 -0.3031605 3.8744636 -0.35937127 3.2350492 1.1926514 6.46409 3.537032 5.470769 0.047985695 -3.9327185 1.9913869 -15.215968 -3.5514033 1.8231323 -4.335011 -5.0886874 -0.73452747 -7.66023 2.9478283 -4.039781 0.031097308 3.1826584 2.5335689 4.4193273 -0.5913144 0.6060758 3.694218 1.8032445 -1.8715276 -1.8282688 2.7973814 -11.058705 -7.2052636 0.8532852 3.2399504 -0.67195916 5.024664 -2.8616037 -4.36833 -3.5839968 7.637773 3.3620136 5.9929066 4.5853453 2.0557883 6.34714 2.0244 -12.189723 -4.196235 -3.8930757 -4.30282 -1.7751846 -1.3165076 2.996757 -4.581875 -3.089518 0.27811533 1.8739868 4.509214 3.0892339 1.5465348 0.47446132 3.9921186 3.9904633 14.717784 0.4481216 6.4080443 0.8489641 -2.3636281 1.982451 -0.8319548 -6.793 -2.5132692 2.0667427 3.9833128 -8.167807 -6.1477227 -5.943064 2.9833097 -2.1112385 2.8300424 -1.1390915 10.323885 -5.1235266 3.5126524 -7.966271 0.7321458 -0.82003576 2.0690584 -0.094000496	(Sp)-8-bromo-7-deaza-cAMPS is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is an organobromine compound, a N-glycosylpyrrolopyrimidine and a nucleoside 3',5'-cyclic phosphorothioate. It derives from a tubercidin.
6466	5.125221 6.8275566 -0.46537635 -1.0567287 -6.1359944 -7.843034 -5.1967664 -2.9505816 3.5828757 6.5537667 4.7696385 -4.1396027 -1.7389644 8.790068 1.69033 -0.21597247 13.8242655 -0.3434196 -9.931746 4.2470093 -2.6687815 -11.551781 -7.816029 1.4527675 -6.0393972 -0.017589405 -1.3804446 9.256473 0.18193889 -3.1746511 0.8386582 -1.1086831 0.20339108 6.5479884 9.105784 -1.0255051 -1.3667737 5.545969 -1.9726458 -0.14266369 -5.297554 2.9074998 11.42928 -5.0030127 -1.164759 -4.41364 -0.67733955 -0.8622639 -3.9925244 1.7201904 8.547439 -3.7013547 4.1052275 2.3765893 1.7049031 11.287257 -3.277124 6.1640015 -0.7790225 -1.2495294 9.134091 -7.1246786 -5.356762 12.652839 -3.2633722 -2.6119251 4.984752 6.133218 2.147801 -1.0656216 -3.8443763 1.5725393 -7.3795376 -1.8112504 4.349345 -3.8358364 -0.52297044 10.644057 3.815932 7.244182 -2.19726 -3.042683 -0.1580557 9.489552 2.536579 -7.1863804 3.3180513 -2.7807503 9.263635 -2.962817 4.250318 -0.9168767 -5.1780562 1.6589496 -4.8499455 3.72107 1.5063684 2.743388 -6.182547 -2.4108775 3.7030113 -8.180742 -8.913966 0.642182 7.9794536 5.0685496 -2.5912893 -6.7627406 -3.5208757 6.9641256 -5.3989344 3.3551795 4.019452 -0.5215634 8.843694 -4.1599936 -1.6812887 -3.620074 7.4598613 5.617548 1.3626652 1.1726643 -5.91211 -2.6490812 8.896466 -9.635945 8.902923 2.6359673 -2.999549 7.4225755 -0.44873935 1.5934196 -8.772723 2.679443 13.8893585 4.5454 3.9110768 3.3968432 8.616615 6.4873495 -1.8427426 -2.3297184 1.6070939 3.671761 3.9989944 -5.672414 -7.185204 4.38327 -4.0596266 -2.5647082 -2.436237 -1.2407787 -7.8479505 3.483849 3.614088 0.68139946 6.135517 4.3649797 4.1588817 -3.7242086 -4.5978394 2.120998 -3.0617766 -3.0282657 -7.2011733 -0.55580294 14.145336 3.1347902 -7.911274 -5.839466 -0.8132663 6.7474356 2.6859996 -1.8219156 -1.9298825 -2.8969984 1.5952176 4.159462 -1.4989578 5.4289064 -4.048778 3.055384 -9.156206 -1.8624996 4.842194 -0.80960315 -8.727613 3.2401738 4.422967 0.7678457 8.538584 3.650671 2.710848 -4.1266665 2.0141854 0.62162817 11.259519 -0.63783145 2.1247237 3.8829806 0.97037894 -0.8955654 3.416803 9.62175 2.891887 1.2662764 6.766552 -2.3626032 4.7455616 5.268862 1.1767148 0.95859826 -3.4320078 -8.645811 4.464181 1.3143384 -2.0422506 -2.9135664 2.3776727 2.4530644 4.112325 -6.5572405 -2.757508 0.46456873 -2.261938 -8.621558 -2.3069472 0.2774189 2.0190063 4.5853925 2.1045597 2.6341293 4.332095 -2.588971 0.7534293 3.6313653 2.9058042 -0.20804745 -4.57922 -9.570933 -3.3891294 -2.228319 -8.437013 2.6699731 -4.664889 -6.1084514 -1.4449058 2.6334617 -5.191574 -7.056661 3.9510345 2.7041643 -4.4776726 2.7483175 2.7727816 7.8762107 5.542939 -3.8540254 2.0800278 -0.2451075 -8.110377 -1.7540381 -3.2140532 0.431134 -4.951222 -6.329845 3.3653383 -1.765406 3.3173084 -3.1778727 1.1694413 -0.21712601 -3.3390198 9.857283 5.655412 0.32877693 -1.1243409 5.5136642 -3.78127 -3.908565 -11.532521 -3.6355457 -2.744625 2.6452708 0.2592402 -5.0255466 -10.6219425 0.49729007 7.6307263 2.867983 5.0589776 -3.2962162 14.3199835 4.080416 -3.642802 -11.794328 4.7409115 -5.2322683 3.768797 7.545448	Gibberellin A3 is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi,it differs from gibberellin A1 in the presence of a double bond between C-3 and C-4. It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid, an organic heteropentacyclic compound and a C19-gibberellin. It is a conjugate acid of a gibberellin A3(1-).
5460809	-1.2147521 2.9493978 -2.1618965 -2.0969582 -0.5821311 -3.9418638 -1.1311183 2.650358 -2.955255 0.8516717 2.7466965 -4.9185514 1.4803213 1.7535402 0.24958944 -1.7403796 -0.37560257 0.04193434 -5.8507075 3.0123985 -4.4913144 -2.4030292 -1.2913128 -4.195623 -0.4473277 0.5669542 -0.64346147 2.5438535 -2.1240935 -3.6924067 -1.0135001 -1.3535286 2.559516 2.1116374 0.38809055 2.3960903 0.58512366 1.3173232 1.6788025 2.6943126 -1.9771941 0.9938297 1.1175914 -2.035976 -3.5281446 -0.72118795 3.0221276 -0.7511394 -2.3898234 1.7957482 3.4174929 1.2662405 -0.029914815 2.188366 0.43160772 -0.14230414 -1.1011103 -2.579771 -1.4037867 -0.5846927 -1.8422319 -0.7316721 1.0630001 2.4724936 -2.9227319 3.3524904 0.88583326 0.6313942 -0.4691053 1.7664305 0.37075037 2.6374352 -1.4767258 0.3622216 -1.5636349 -0.45437473 -1.8165308 2.1222196 1.6179786 4.043216 -1.2991961 -2.449137 1.1465954 1.0437561 0.5320412 -1.5453411 0.56773466 0.37922806 3.1716342 -1.092438 -0.4747104 -2.8366618 -0.76107514 1.0014125 0.016897552 0.74682385 1.1495942 -1.2281294 -4.684605 -0.019676097 0.46785465 -0.32609472 -2.664423 -2.0949168 1.6172606 -0.7367506 0.38865104 -1.2052461 -0.19707157 1.3030527 -1.2732855 -2.454898 -3.0390828 -0.8830378 1.274422 -0.8166651 3.554229 1.0887222 1.656323 2.8963587 -1.0942502 -0.25184843 -4.2481027 -0.6090197 2.4892786 -2.605005 2.7428594 5.0118685 0.22671613 -0.85881174 4.910625 0.92019653 -3.8455958 1.2828078 3.6576245 0.653013 -1.4017951 -1.8199952 3.6803029 0.34566072 -0.24689998 0.95268416 0.80227596 3.0063968 6.7364626 -4.6869216 -2.1056702 2.3667688 -2.982082 1.2357036 4.69403 -2.8098485 -5.278905 0.8011556 -1.4403775 1.2911242 3.4326096 1.7174696 0.65878594 -2.885696 -1.4679213 -0.17505805 -1.5970083 -2.107131 2.21613 -3.9330854 7.198737 2.2479115 -1.9170138 -0.8393798 -0.8615705 0.27054703 3.0272217 -0.23375137 1.0388596 -1.8762558 5.722458 0.32357422 -4.234847 -3.1208491 4.504722 -1.2842762 -4.2155495 -0.41544178 3.1455843 2.4233809 -3.724166 0.54027736 0.6985921 0.6344683 5.13029 1.1098076 1.2592554 -3.0253062 -1.8827958 0.40627784 1.2308345 1.3620878 0.5684349 -1.8518631 -2.071657 -4.4181952 0.70850724 1.0616106 0.8990293 0.43317622 1.2132835 -1.1310834 3.7576358 2.2321804 0.15201966 3.3885942 1.19392 0.9516674 3.1681542 1.3193518 -3.590494 1.6691564 1.9985825 -0.653767 0.5513261 -3.2644465 -3.75394 0.62117326 -6.1132717 0.99129224 0.7774394 -0.79548645 -1.9040842 0.49031627 1.0114579 5.999114 -0.5641799 -1.9640229 -0.44541872 0.6917937 -0.25797898 0.3947807 0.76890975 -0.17900257 0.33506247 -2.6397853 -1.1206865 0.6525095 -0.8417909 -3.2489765 0.98540246 -0.70497185 -3.7904034 0.80954653 2.1280532 3.007623 1.101898 1.1286541 -2.6113935 0.84695303 2.9011652 -2.8769457 0.4176377 -2.3394432 -0.7477896 -2.3263733 -2.381542 1.511372 -1.7320678 -0.7278924 1.2471023 0.14623353 2.1545086 0.4107191 -0.86033666 0.3498582 0.67435855 3.5968559 5.632364 -2.625244 1.1071936 2.4504263 -0.5323651 -1.0264359 -3.9664001 -4.242482 -1.8188639 3.7293046 3.8422942 -2.3030093 1.6760316 0.8517624 2.9706306 -0.12647715 3.6787686 -0.91455585 3.5828497 -2.2811275 0.37578696 -2.2430694 1.3366348 0.5004469 0.7596301 2.016332	D-tyrosinyl radical is a tyrosinyl radical. It derives from a D-tyrosine. It is a conjugate base of a D-tyrosinyl radical cation. It is an enantiomer of a L-tyrosinyl radical.
3474	-1.6430184 9.572108 -2.0168872 -6.161756 2.3008316 -9.052503 -10.065966 4.4644322 -3.4986806 1.9099697 7.6680317 -6.0786138 -0.12822583 5.185036 3.8292108 -1.0604485 2.6797307 1.6266286 -13.09201 5.7091756 -7.4069695 -3.6823676 -0.1886331 -8.20288 -0.5968545 -1.3762059 -0.52047557 7.2110577 -2.2865102 -6.503514 -0.64360803 -3.294734 2.6599107 4.6622148 1.4638749 7.0949903 2.969555 5.6861115 0.73984295 0.46267238 -4.5879006 2.1209624 1.3610003 -5.352615 -2.9105518 -2.8897943 7.4755335 -2.889593 -2.1702535 6.3829203 8.307714 1.7764332 5.794169 3.87029 -0.08848879 -1.6237571 -1.9880005 -2.584587 -6.467442 -0.92186725 0.13463067 -0.8600214 1.3739817 3.9024205 -2.2844484 2.7312524 1.0188297 0.67797226 -1.2825788 3.8682995 0.46195847 4.0762553 -2.7259166 1.4374778 -4.148812 1.029403 -5.337975 7.259293 7.836467 9.879931 0.66316944 -4.262761 2.2099853 1.416753 -1.8782452 -2.1698804 1.5761198 0.4037674 10.974173 -2.3175037 -2.4310298 -7.7564874 -0.97249424 2.5465348 1.8347254 2.2818072 -0.28556246 -0.14538155 -7.3806257 0.880879 -1.5368049 -2.838623 -6.963901 -4.3567777 2.9054015 -0.5276854 -0.7023283 -4.079539 1.0895756 3.222253 -3.9846132 -6.0904803 -5.9401126 -3.026938 7.676883 -4.8450856 2.221677 4.8232 1.8052185 6.6084356 3.9072192 -3.2371972 -8.291158 -2.6182818 9.601794 -6.8914156 8.2844925 6.961396 -0.46183074 2.0710769 6.7251115 0.3485373 -9.2894535 5.405607 9.254084 3.945998 -4.2689996 -6.736853 4.742904 6.4411497 -2.560965 -1.986098 -0.70710915 4.0827446 11.620084 -10.951051 -2.823687 4.710739 -8.843797 1.9383092 10.777477 -3.7242904 -12.312905 2.462313 -0.6797532 -0.60184824 6.259103 1.4758891 3.5027153 -8.46153 -2.723046 -2.0095403 -7.0399985 -3.127168 6.9385896 -4.4404182 14.029631 4.0854807 -5.50831 -2.0160441 -0.27083266 -1.1365072 8.705552 -2.8197417 3.9911585 -4.0985465 6.209599 0.41126668 -6.817261 -2.1788645 7.5357375 -0.81611156 -5.890412 -0.66949594 5.836609 1.3545644 -7.0375285 4.114371 -2.0788922 0.46121153 10.640135 -0.6009534 -1.6289864 -2.2129438 -5.202509 -2.7077196 3.6693313 -0.4880796 -1.0397178 -2.3813004 1.1968509 -10.15124 2.8804362 4.5573454 0.90268403 2.2047455 -0.2338216 -1.6054145 7.8746862 4.4286733 -2.5881891 8.689464 3.4322317 2.863972 4.723959 3.3643396 -4.3891716 1.817467 0.338211 -3.7643228 3.4516056 -8.762875 -8.092244 -1.573747 -9.839528 1.175364 6.613972 -3.1681228 2.4269893 -3.1348011 1.7103779 11.124306 2.2486477 -4.4252324 -1.6631714 0.96902555 1.2350585 0.97392094 -0.89303476 0.037741862 1.416315 -6.225802 -2.504137 0.35158914 1.380577 -2.2545223 4.07427 0.586453 -5.804258 3.6395915 4.1655593 6.1374764 6.233974 -2.7079518 -5.918872 -1.9380661 5.6019716 -5.8165374 1.0155908 -6.189865 -0.78197116 -3.13275 -4.705614 3.7398543 -6.1071224 -1.3571182 -2.4955947 1.4487294 2.751495 3.1809428 3.7983294 -1.8855067 1.9426929 8.372548 14.379396 -3.4971201 2.9177747 3.36281 0.729972 0.6195214 -7.775747 -8.253507 -3.8105426 7.3385 5.83557 -2.0503955 5.258645 -2.6260948 4.6090226 -3.0220344 3.7901266 2.046939 8.17628 -5.4078894 3.9248786 -5.6260166 1.1014056 2.1981423 0.80156964 4.697558	Glafenine is a carboxylic ester that is 2,3-dihydroxypropyl anthranilate in which the amino group is substituted by a 7-chloroquinolin-4-yl group. A non-steroidal anti-inflammatory drug, glafenine and its hydrochloride salt were used for the relief of all types of pain, but high incidence of anaphylactic reactions resulted in their withdrawal from the market. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an inhibitor. It is an organochlorine compound, a secondary amino compound, a glycol, a carboxylic ester and an aminoquinoline. It derives from a glycerol and an anthranilic acid.
21636178	3.3036437 3.847631 -1.6830477 -2.9085333 -5.449894 -2.7959626 -4.6967115 1.8927587 3.6441011 7.5440264 7.962863 -5.7373853 -1.2685976 10.553609 3.0974674 -1.0023004 11.310784 -0.643145 -10.664639 2.7399046 -1.7037182 -13.091798 -8.879261 0.34298566 -7.078893 0.28660196 -1.0194685 13.335334 -0.32284155 -7.1602993 1.9747914 -0.6692033 -1.715759 4.80784 9.718918 0.61921036 -0.72460204 6.5340896 -3.6622655 -1.5116115 -5.3726225 4.1150646 10.633589 -5.8429894 -1.8790635 -2.46506 0.99512625 -1.7157767 -1.1264452 3.7408617 6.321439 -6.462067 3.9677296 0.8574432 2.0683973 6.759542 -2.417283 4.0936775 -2.2840886 -0.4118267 6.7056403 -5.867856 -2.9525645 12.893024 -2.9870858 -1.3859664 3.9533896 3.6077445 2.643311 -2.2865007 -4.670147 -0.35454887 -8.399463 0.7439258 3.750434 -2.2035666 -2.67365 11.289913 4.2643733 6.0990577 -5.1411695 -1.7171136 1.7595253 7.750108 0.78667116 -5.95158 4.671471 -4.7883844 13.307742 -4.590605 1.1087056 0.32457465 -2.1375387 0.3852024 -4.385285 4.890047 1.7570028 2.845103 -3.1405 -3.6500628 2.5911908 -9.73381 -7.5446467 -1.4798431 5.048424 5.5926614 -3.4536068 -9.700275 -2.933969 8.110456 -6.9027076 3.3904347 0.24026129 -2.230483 8.849335 -4.2233667 -0.60707605 -1.3307472 5.243285 7.9427567 2.4357421 2.8997762 -3.661207 -0.9912952 6.9376493 -13.030194 9.945885 3.1520472 -2.0949972 8.406523 2.6517346 2.5650342 -9.929265 3.5271435 11.410884 5.108438 3.8086126 3.056176 10.113122 8.637348 -3.4515748 -0.13618964 -1.9979837 2.7390652 1.7712164 -8.859311 -6.254609 4.9980354 -5.653535 -1.4285424 -3.0058894 -1.2449374 -9.838609 2.3463638 2.5539415 -0.48572004 6.07048 5.0344014 7.5465937 -4.855252 -5.639661 2.979757 -4.6133857 -4.9579506 -6.327528 -0.50022584 11.381459 5.1670136 -8.901702 -2.2796307 3.628509 7.2728524 0.4603108 1.9730014 -4.3518896 -3.6099281 1.0410947 6.9222994 -3.0729275 1.0234606 -2.8815556 2.2783604 -10.314689 -1.3784738 3.5776618 -0.18802571 -7.092896 4.7298803 1.3440312 0.95370555 7.449786 5.5109296 2.5140822 -3.5974438 4.5141954 -0.42980778 7.5114884 -1.1999176 1.3763113 4.171852 -0.0251299 0.16916323 3.192295 9.428553 2.4167297 3.3725402 5.7146773 -0.61946887 3.413778 5.680814 1.8897681 -0.75647986 -2.8299081 -8.047678 2.0775971 0.36293954 -0.014232695 -2.1513612 0.50778043 3.0088973 3.925779 -3.4245906 -4.877996 0.06425487 -2.1153436 -6.58396 -1.4453795 1.857514 2.6870625 2.2135005 0.5865079 1.5157772 3.7577739 -4.534244 1.6787591 3.9854548 3.1702669 -0.92950714 -3.6581218 -8.5560055 -3.7018533 0.58806765 -7.062583 2.666032 -3.7574413 -4.475235 0.7756639 4.2325444 -4.9868846 -6.3102455 3.749497 1.6858482 -1.5473295 1.6308897 -0.77690196 5.11074 3.4639075 -3.5177495 2.1010017 -1.3241898 -6.366176 -0.86299473 -4.584278 1.0136 -3.5402207 -2.9738002 0.86162645 -1.1761181 4.128356 -1.955224 1.2345695 -1.7279755 -0.9241775 8.242795 6.9537373 -2.5922444 -3.2002406 1.9831277 -3.009737 -3.9439507 -11.133667 -3.6226723 -2.8183267 2.928024 1.0422809 -5.8284583 -7.4558444 -0.5495926 7.481603 3.5783708 4.2819448 -0.9938716 12.071655 3.2565193 -3.2886105 -13.026593 2.1171343 -2.6796012 1.5713068 7.0821733	Vitexilactone is a labdane diterpenoid that is isolated from the fruits of Vitex trifolia L. and Vitex agnus-castus It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is an acetate ester, a carbobicyclic compound, a labdane diterpenoid, a tertiary alcohol and a butenolide.
443992	-1.31097 2.0771313 -0.79564244 -3.9589164 -1.4357123 -5.0354905 0.8187511 2.32867 -1.0874752 0.8987855 1.408142 -3.970677 -0.045829494 -1.6637638 -0.6530316 -2.5928628 0.5977739 -0.7959283 -4.3672333 2.2238572 -2.707084 -4.1247993 -1.8431484 -4.534933 -1.4064813 0.8907888 2.507991 2.4799824 -2.0613658 -4.5274153 -0.58458227 -2.129663 1.4757318 4.3663006 1.8060246 3.8206558 -0.85539013 3.8207543 1.1070831 5.041788 -1.4957478 0.9139631 -0.3496293 -0.9040337 -5.331514 0.5484134 -0.5205091 2.2200937 -1.5217828 4.2216253 3.1056187 1.0910003 1.3244658 3.879538 3.828177 -0.3162545 1.0956913 0.98544204 0.45081308 -1.3984787 0.6616721 -3.1981308 3.1264396 3.6046193 -3.601944 2.7201033 2.840295 0.8420254 1.4853652 0.3194912 1.8783754 2.6600842 -4.320107 0.55431014 -2.28304 -1.3875345 -3.501137 0.4160089 0.7170629 2.210861 -4.567528 -3.3994775 -1.4003737 3.3334887 2.8507655 -2.747203 -0.75064015 2.613049 3.2434707 -0.09305588 -0.472285 1.291111 0.6528741 3.3620925 -0.28480744 0.47320676 1.4202776 -1.3514956 -1.6578069 0.13175213 1.8024132 0.46618068 -3.5075479 -3.0493345 -1.6680919 -0.38772255 -3.05605 0.08429277 0.013535082 3.5807924 -2.8091137 -0.68721926 -3.651295 0.0038899332 0.09274347 -1.9429437 1.1566488 3.6111972 1.3685243 4.284857 1.6566088 0.98026866 -2.2100725 -1.3533204 1.5476931 -3.6479652 5.5780125 5.753389 -1.8126862 1.654638 4.2114034 1.1054597 -4.4992137 3.6616728 3.9491098 -0.51984954 -0.75501674 0.16194326 9.803334 0.72173226 -1.5053493 -0.77593756 0.46661085 4.274652 5.8764963 -7.6031237 -2.2854025 3.4210052 -3.2900376 0.77301943 0.5947016 -0.8521449 -4.601017 1.974637 0.29489264 0.2783681 5.234494 3.0695708 5.9783173 -1.1832695 -7.2339272 0.7413144 -2.0437245 -3.2962995 0.9183542 -3.356474 6.2249494 3.3856573 -4.10152 1.2973386 0.8530228 3.4351745 1.9279416 1.3119738 -0.76672643 -1.5112408 8.054818 6.1104426 -5.0599976 -5.8407807 2.6951454 -1.9498495 -4.1939874 2.8780518 3.3280373 2.5133648 -2.7262125 0.70001113 1.9863168 3.00585 4.502763 4.390345 1.6682948 -2.2326958 -1.0887436 0.7979868 2.7386937 2.4075627 1.7331553 -0.8420175 -4.3000665 -0.64437056 0.97441053 3.8828738 -1.2671175 -2.0201325 2.8871405 1.3529074 2.1747127 2.4957929 0.32018006 0.6531643 0.50449854 -2.5160754 3.1901588 0.69935274 -4.610625 -1.6083983 4.0988483 0.21239883 -0.6671441 3.604396 -4.15033 3.3426337 -5.840124 0.8133585 -1.8020365 3.6218703 -3.561872 2.994529 0.18452893 0.98229253 -4.5047336 -2.020872 1.0503885 1.4705029 2.9097729 0.03870077 -2.8954952 -0.22835128 1.2298961 0.77506685 -0.7306028 -0.5920654 1.2241061 -2.845401 0.1831838 -0.73205507 -3.1099265 0.83613145 4.692377 1.2194339 -1.1696894 2.19303 -1.2526903 -0.65263546 4.4919276 -2.1777523 -0.045003697 -1.1709977 0.71821135 -4.3717585 -0.6616298 -0.6103362 -0.036715016 0.8026664 2.0368998 0.2303845 3.4323251 -3.256087 -1.7878793 0.284637 3.0626569 3.948001 2.9459653 1.380884 -1.9163733 -0.50967157 -0.82095945 -0.67301965 -4.4042835 1.4547513 1.8301797 0.004954934 3.6120327 -1.0986183 0.4169154 0.21328379 3.3300269 0.3299784 6.679554 -1.9943612 3.8515637 -2.1112773 -1.1283814 -4.876113 0.70833254 -0.69477427 4.5579524 2.3121462	N-acetyl-L-2-aminoadipic acid is an N-acetyl-L-amino acid consisting of L-2-aminoadipic acid carrying an N-acetyl substituent. It has a role as a human metabolite. It is a conjugate acid of a N-acetyl-L-2-aminoadipate(2-).
6993342	-0.0029541813 4.3897023 -0.23770264 -1.9851599 1.7646906 -7.8852015 -4.5886774 3.5414398 -0.99566513 2.3117495 6.920532 -4.730434 -0.12623858 3.652195 2.9590993 -3.0400486 -2.4011977 -0.15332666 -6.417771 4.050859 -6.1443667 -3.2757645 -0.71618843 -4.816034 -1.5734438 -1.7057359 -0.6057223 3.7905092 -4.3956127 -1.6527503 -3.0836086 -1.8637546 0.89616054 2.2175486 -0.2625028 3.6870868 -0.38902503 3.7293656 -0.46177158 0.04350564 -1.5262313 0.14188303 1.4180974 0.7038748 -1.4968125 -0.44781923 6.2368884 -3.3341074 -3.4634602 1.9121375 5.642838 0.34603536 3.5878992 3.6199384 -1.0504237 -0.2634179 -2.462425 -2.0482566 -4.7726216 -0.00029174984 1.0298278 0.5573934 -1.5644644 -1.576579 -1.3461787 2.4846466 1.7733669 0.7824311 0.65613204 1.1259286 1.3708935 -1.8154087 1.1469887 1.5932881 -2.7940204 -3.7523596 -4.30336 4.7583914 6.476245 3.159186 1.3296148 -5.067507 -1.3516042 -0.7789404 -0.086856626 -2.587979 -2.001734 1.5524253 4.203324 1.1168352 -0.43659434 -2.5254407 -1.992287 1.8870367 -0.49817103 0.93446183 5.0818796 -3.2305412 -3.4428816 1.4300723 -3.6243439 0.48430827 -3.9184132 -0.45674983 -0.109331675 0.21660386 -0.47919488 -5.8044806 3.0825777 0.74196154 -7.371472 -1.9185528 -0.79357314 -1.0609803 3.012589 -0.5646409 -0.26816952 -0.08720609 -0.16691306 5.0268497 3.7993572 -0.95881027 -4.943431 -6.206813 5.671921 -3.0150504 4.4262156 2.608178 0.075930715 0.64313024 0.83001477 -2.869215 -2.562027 2.162068 0.6862103 2.4900827 2.6122959 -5.7157097 1.8462446 2.0315404 -0.30256176 0.04197956 -0.8285982 1.7293866 8.718917 -1.6365147 -0.48728728 4.683148 -0.97759855 0.0042024255 5.5269747 -3.629769 -2.6118076 -3.1178207 0.887637 1.352585 2.303254 -0.48430967 0.2162215 -0.80622125 -1.7493789 0.38324505 -4.1418653 1.4302328 3.0180445 -2.9093494 5.5900683 2.3642488 -5.016336 -3.508628 3.7573686 1.2337815 4.257446 -2.9775884 2.8536508 -1.2294161 6.879113 2.7276225 -2.567582 0.47282514 2.536589 3.156876 -4.6583657 -1.1841466 0.79064184 2.0124674 -3.7204716 2.1268122 0.0009864215 0.11062494 5.0165253 2.3325799 0.47566968 -0.3973714 -6.190343 -2.6075583 3.301467 -0.07289752 -1.8097297 -1.1247655 -3.5761023 -7.7500515 3.9285424 3.7264254 1.7301054 1.1950172 -0.0038469937 -0.52317977 3.9415717 5.036982 -3.918375 3.0317912 -1.2554977 2.5539412 2.3434594 -0.747648 -0.9650092 -0.5872156 -1.8127849 -1.878959 0.0779295 -3.998935 -5.159336 -1.6975468 -2.0406084 -2.0604794 7.089766 -1.5201977 2.0304914 -2.3672388 0.31084278 7.663121 1.925957 0.24746472 -0.2976572 -0.15985125 -1.5353761 1.1464332 -0.16829659 -0.2950518 2.0950594 -3.7816787 -1.728411 -0.13071509 0.05135513 -0.72317576 5.716286 -0.817831 -3.4240534 2.0430982 -1.1681299 5.167191 4.8592286 -2.1009812 -5.849843 -1.8130151 2.1818337 -4.546569 0.9958626 -4.5670323 1.2807913 -2.3118014 0.16880375 2.412949 -3.122895 -2.7413702 -1.8251727 3.135225 1.0614442 4.3432155 2.128882 -0.7474592 2.5540547 7.6083426 8.966802 -2.4437914 4.8213797 0.81512547 3.3590038 -1.2722123 -5.916453 -5.1107726 -4.77296 4.318437 5.3920975 -3.4651392 3.9714236 -1.4613739 4.0199614 0.64742476 5.959553 1.0742003 4.813745 -2.6741242 3.4412856 -1.0758983 -0.7045289 -0.4026249 3.2260919 2.5532062	4-nitrophenyl sulfate is an aryl sulfate oxoanion resulting from the deprotonation of the sulfooxy group of 4-nitrophenyl hydrogen sulfate. The major microspecies at pH 7.3. It derives from a 4-nitrophenol. It is a conjugate base of a 4-nitrophenyl hydrogen sulfate.
10530497	8.961685 5.7693214 -0.5262041 -5.7285786 -11.392716 -9.751324 -5.8586025 -0.011623323 -0.7612679 12.979008 15.50132 -6.6730886 4.2102685 10.085148 4.804285 -4.6757445 19.370358 -2.1197686 -15.539788 5.81282 -2.4164417 -14.6877575 -6.420618 -6.6305676 -12.508427 -0.94146293 6.574838 23.35249 -4.4190207 -9.392224 -0.41454035 1.1781464 -0.72177374 10.422476 16.030119 5.380551 2.7271276 4.5921845 -0.21716523 3.4476728 -1.648164 6.612578 11.6432495 -7.2562227 -3.4746187 0.32512856 2.772089 -1.9996006 -3.127922 3.7937765 11.128053 -3.5562718 5.3567405 4.4636555 3.652491 10.448232 -3.4447105 5.8924294 -0.26296633 -3.9232547 9.572375 -7.315484 -2.3337781 15.793567 -7.7843466 0.335321 6.834674 4.223158 6.610337 -5.739674 0.5980587 5.316608 -15.109912 -0.4613729 1.594449 -4.7580395 -10.57039 11.997332 7.577174 7.8157787 -6.997335 -2.3750007 -1.4613414 12.846739 4.795154 -7.396897 -2.3394551 -5.639159 13.1614685 -4.4022646 2.66772 -1.7151179 0.05672075 7.2493005 -2.9150712 5.364135 3.1260624 2.8258982 -5.9104156 -2.8003206 4.9467854 -11.186243 -7.306659 -0.9570811 2.3481388 6.7020874 -9.6642065 -8.658128 -0.19541231 11.376173 -8.616076 2.6995947 -6.732247 -7.15918 5.8014565 -6.1666846 -2.684573 4.793211 6.970626 12.780061 4.7571306 1.406141 3.780946 -4.150657 9.424212 -17.029799 14.525958 8.695168 -4.882193 12.544144 2.9453642 -0.76375186 -15.792999 5.8548765 11.8760605 2.7680693 2.026543 4.043856 18.338305 12.934328 -7.169857 -1.4232582 0.38648897 8.88675 8.028135 -20.459585 -10.63833 8.525014 -5.8617783 -1.7984854 -7.434808 -3.010918 -12.72526 6.4569087 8.109216 -2.9720175 2.2352738 8.051079 13.307665 -7.6314125 -11.235951 7.4292474 -3.6052415 -7.1350017 -8.860889 0.5608493 13.276218 11.653105 -11.8050585 -4.2754765 2.4919653 15.248052 0.868773 5.5326576 -4.140098 -3.9239182 6.978834 12.64057 -4.506969 1.1609764 1.6975943 -0.34997925 -14.239545 0.39473766 3.3381262 -0.46942317 -11.904708 2.3982487 -0.1664226 1.7255509 9.925923 8.59281 8.775582 -7.3839703 8.619463 5.739461 14.451501 -4.4448957 4.4731174 5.525754 1.2127624 1.5520262 4.718627 9.339462 -1.3603438 2.7120771 7.1039524 -3.1057224 7.9970326 3.0878887 1.429777 1.9764419 -1.5710518 -7.5555468 7.6569214 2.0546248 -0.60365486 -6.313082 4.75664 5.7484045 5.616009 1.9681867 -9.541003 2.2891815 -5.5254855 -3.227262 -3.4888945 5.974048 1.1904066 8.604314 2.4518254 5.90091 2.1336796 -5.506696 1.3635768 1.5752429 2.4042768 -4.150377 -7.358936 -14.4061 -4.7914 2.9634714 -4.070019 -1.244755 -5.0410295 0.95794964 -2.4047575 5.7228236 -7.165385 -1.7619349 4.560639 5.7926493 -2.5202913 1.4560393 -1.4596226 3.7837565 6.862607 -4.1879406 1.9345592 -1.2262384 -6.2103252 -2.0780103 -8.111881 -3.0674577 -7.3451753 -0.14600155 7.476063 1.5138099 8.274793 -4.5144386 -1.2143795 -4.2065554 0.18489344 14.058948 3.1277933 0.8237096 -4.768493 4.8721194 -1.0489936 -4.9034853 -18.499737 3.9005282 -3.6482308 0.5762851 0.24729294 -4.204027 -8.416919 -0.9534918 12.565031 8.292221 10.6886015 -0.81740224 13.679688 1.0837697 -5.9658537 -15.624676 1.2339116 0.6110661 5.870882 7.4369187	Globostellatic acid A is a tricyclic triterpenoid of the isomalabaricane group. It has a role as a metabolite and an antineoplastic agent. It is a tricyclic triterpenoid, an enone, a dioxo monocarboxylic acid and an acetate ester. It is a conjugate acid of a globostellatate A(1-).
18608320	-2.7916772 9.459599 5.69506 -1.2386429 1.1423655 -24.43461 1.8934621 -0.88628274 14.230793 5.9140873 0.7614083 -6.9503946 -11.4421625 8.480189 6.3469353 -4.1955643 6.946137 -11.047676 -30.428526 14.725697 -7.1854796 -18.476942 -13.801182 -6.7905893 -11.990555 2.2372942 2.9135554 7.8082004 1.384048 -8.158395 3.0489311 -2.5905511 3.1939309 11.659138 21.960405 0.71618474 -6.446991 13.621456 3.504581 0.24159488 -13.867349 4.786044 -2.4616709 1.1055393 -4.0574293 -0.062445983 -1.042643 8.8601675 -0.95055795 26.902647 9.461442 -3.8274531 12.447179 2.1957555 19.0716 -0.11791594 -4.4740534 11.340692 -4.872781 -3.1110067 4.8303404 -10.130524 1.3516307 8.065462 -6.951578 -0.0040282235 5.354341 4.27492 -0.8547905 -9.223486 0.501163 5.6777196 -12.72967 5.754 0.0016216524 -7.9591374 -21.1435 14.9049015 -1.807597 2.998019 -11.8721 -8.867855 -6.646112 4.1555295 7.0750003 -2.6684487 11.672512 3.559646 11.344679 -5.037708 -1.4359572 0.31831366 -0.22217813 4.25183 -1.8108256 -6.116655 10.957265 4.2087383 0.6721201 -4.0976973 12.066808 -0.81382143 -17.155361 -0.64170533 10.2014065 5.852193 -0.9255641 1.4917976 1.8646638 7.229026 -9.339647 7.457984 4.293821 -3.1041994 18.39188 -11.620991 -5.8915977 6.9234176 13.14079 10.133355 12.631258 4.501187 -14.956486 -4.503566 8.606946 -25.449736 20.511646 10.369689 -14.7719555 10.882014 0.797689 5.0628104 -16.063837 21.38518 26.859344 6.171395 6.9525657 -3.570691 20.395367 17.411568 -11.272213 0.3744745 4.1068683 5.4472947 28.743326 -11.128853 -10.206733 21.176544 -16.30611 3.8541415 11.154923 5.3973193 -12.53171 5.460141 -0.34987533 7.76552 22.925743 13.798881 26.01724 -5.6657457 -23.955074 1.0511711 -11.530158 -1.3273976 8.316372 -3.2933624 35.93818 10.341681 -14.174319 0.77342343 10.526385 14.788951 10.2757015 -3.1009533 -4.3120165 0.33069992 17.933495 16.593195 -4.602975 -3.7110388 -13.175532 3.337427 -12.64144 0.7071322 2.2265904 -4.5134068 3.566528 -10.142546 4.246747 -1.0025419 8.419975 7.5410943 2.8451219 8.163653 1.208484 9.367951 2.425001 1.265161 3.0256033 3.2665687 0.7826011 -2.0232184 6.974079 17.522968 6.2713566 -1.7804271 -3.3899956 0.8982891 -0.918039 10.782196 1.864325 -3.6840658 -9.235577 -5.9892154 -6.238913 10.998125 -3.5013862 0.10238123 6.9030867 -7.6907825 -3.2988067 -0.6620157 -1.2763066 12.240108 -6.541917 -11.454356 -12.6605015 4.137335 5.57529 6.1533213 0.44995666 3.2638726 3.434575 0.8419178 -2.7452898 2.2849123 14.580715 -0.9998372 -17.72642 -7.9107046 -3.7503514 -1.7244151 0.48170996 -3.4072773 10.627065 2.9808202 2.3351076 -9.211705 -3.417968 -1.8591092 4.427334 4.1926994 -7.596433 6.1368575 8.702738 10.0126915 0.22584933 -18.641006 -8.545246 3.9735 -8.67025 -8.088163 2.4498386 -2.2365565 3.2874603 -5.8244276 9.136235 6.695979 13.151129 -2.8315358 1.2126936 0.5620384 1.9992018 1.3762319 19.707867 18.111506 -1.9311701 -8.582991 10.217267 7.880684 0.4602818 -3.8605497 2.2773345 0.732429 13.375587 -10.752427 -6.7210875 -5.4672594 15.406119 4.624053 7.0691123 -6.6692376 22.501408 -2.1844354 6.5812435 -19.11565 -3.4116676 -4.332292 10.312871 5.6253953	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OEt is a glycoside that consists of ethyl N-acetyl-beta-D-glucosaminide having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl group attached at the 4-position. It is a glycoside and a trisaccharide derivative.
21606527	-4.4057612 8.543432 1.8437017 -2.816317 1.2109828 -24.02099 -3.8044667 2.3959742 10.003375 2.932885 5.845339 -12.478404 -9.427157 18.766054 10.899325 -1.5039483 9.760929 -7.2363167 -31.205519 13.655229 -8.954893 -17.757107 -8.234268 -9.736755 -5.447563 1.3805634 -0.57717115 11.048383 -0.76965946 -6.4642324 1.4061931 -0.5347117 7.1261835 9.263844 15.10265 3.6010122 -3.2864146 9.35869 2.9551919 -2.24581 -10.046282 4.2105503 -2.9508178 -6.307854 1.0704738 -1.9730548 7.082868 0.9095657 2.2636547 22.793709 10.858214 -1.9033383 9.519818 3.3879762 10.091024 2.7240577 -8.8431 2.3453012 -5.638665 -1.6129075 -0.40827188 -7.16276 -2.1120734 4.158325 -5.037405 -0.18316545 2.971639 5.3030634 -3.215559 -2.2845824 3.4011273 2.176481 -7.8638053 5.2567587 -1.9042343 -9.537807 -18.889643 19.727028 6.6912384 8.891353 -5.419816 -10.412473 -2.9907842 1.6259578 4.5121665 -2.033286 6.563333 -0.9809218 14.34065 -7.919484 -2.6014783 -8.609399 -1.5370613 1.1939654 1.5830604 -3.6369576 7.745621 3.2065167 -4.2768326 -2.045588 5.92481 -8.330526 -16.721073 -1.6946149 13.955281 6.0281024 -0.28365326 -2.929737 3.764427 1.6350368 -10.32803 3.3307757 1.1334928 -2.647693 19.025793 -12.419075 -1.95108 2.2134428 11.470709 12.788309 11.593885 2.8528259 -14.1970625 -6.068711 11.882786 -21.459732 16.420897 11.072353 -15.840176 7.2944646 2.034714 4.470244 -16.07556 12.064171 27.079138 9.7445 2.6020424 -7.695176 13.464884 18.188211 -9.403581 -2.1182992 1.157598 8.27674 27.309229 -10.152558 -7.3313613 12.150551 -15.341009 1.9892366 16.79601 -1.1045979 -20.80923 5.077231 -5.6440706 7.0318747 19.123709 7.223067 14.391803 -12.736541 -15.028561 2.175833 -7.61088 -4.4605446 14.23244 -4.0261583 32.346043 10.10628 -8.687705 -4.2368464 6.8551555 10.933076 12.18181 -4.6548495 -0.44035667 -0.013635904 12.469946 8.219913 -6.198766 2.9042807 -4.814363 -0.38086057 -16.763573 -3.5317924 4.080785 -5.5053396 -3.2273142 -2.8789008 0.6356286 -0.5638708 11.460705 2.3387482 2.4091873 6.0770698 -6.2657394 3.770303 4.5838056 -0.5267567 -1.1099619 -1.3724895 2.5666094 -9.508664 6.33787 12.518943 3.1529994 -0.67736757 -5.0279474 -1.372633 4.2878733 7.5802116 -0.9833938 4.033103 -6.136426 -2.2278366 0.2130634 8.098707 -2.1447515 5.3316655 1.427827 -9.725472 -0.316967 -10.763541 -5.7979584 3.7418237 -8.103439 -9.31109 1.363217 -1.5347719 7.1219845 -2.972602 3.947885 10.815613 5.6468925 -0.65695065 -7.7750998 -1.4311528 6.6700087 0.6446421 -10.553088 -6.8629007 -2.765711 -8.707787 -6.6194243 -0.76262444 8.894855 0.30501586 5.399246 -5.921223 -4.846112 -0.67878616 3.3362472 8.703049 -1.5715685 5.011876 1.8145087 6.8109107 3.5484164 -17.171967 -3.2705572 -3.5803673 -7.7716575 -8.185218 -3.1936467 5.1687684 -7.011653 -3.1185474 4.4865403 2.8615787 7.3505096 4.6330304 5.4023013 -2.8723042 -0.5376849 11.633292 21.739769 10.024959 3.8202715 -0.3705143 7.0435543 2.9749334 -7.9897532 -10.962392 -3.9148269 6.811444 11.690531 -11.267668 -1.5241952 -4.2916613 17.26838 5.509455 2.3475294 -3.3118386 21.183386 -3.4964206 5.431537 -14.959939 1.1238353 -5.2628274 7.493421 6.74283	Kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a dihydroxyflavone and a kaempferol O-glucoside.
3083779	0.98295534 2.0624225 -0.3089051 -6.3998127 0.5154584 -4.3906593 -0.97078574 4.925147 -4.1433625 2.1158018 2.7894795 -8.78038 0.2434488 -2.057998 -1.9881172 -3.5898707 -1.8565326 2.9677234 -7.030957 -0.31464863 -5.2094336 -3.1159413 -0.71067095 -11.211549 -1.9491321 5.985725 0.6544389 7.63743 -5.007507 -4.3864937 0.8406822 -3.978671 -0.62713885 5.8031745 5.5890193 5.351085 -4.8560195 11.114643 -2.8028455 6.682233 -1.9786283 -6.8885865 -0.60441905 -1.9537888 -9.684103 -0.85951775 -1.9417387 2.7549977 -0.124515414 6.0600176 5.4300756 2.8382845 4.485803 5.4123163 3.4727228 -5.6673255 1.7668161 -1.512526 0.83132225 -3.2361653 -1.9890643 -9.893492 1.8873502 10.99252 3.7384484 0.6517716 0.29824817 0.2731536 2.1666849 -2.1074064 -0.14028761 0.15352325 -4.655318 4.184355 -2.0913823 -0.9490526 -1.2402241 4.6664987 1.4341605 2.252863 -5.582 -1.32605 -0.38003388 6.106858 2.251695 -1.3474494 2.2528284 2.5492668 10.158285 -4.880078 0.8324412 5.4445744 4.336345 -0.76564837 0.55702055 -0.048021317 0.27640545 0.25053793 2.8489316 6.4717083 3.974197 3.2835338 -4.1995316 -0.7671461 -6.7769713 4.342356 -0.06828569 1.7566631 2.556802 7.344957 -3.777938 4.135332 -7.179658 -1.3436716 0.18397176 -1.4909903 0.23530063 3.7027774 3.9262125 8.875722 8.41567 4.2589054 -5.9243274 0.24704465 1.7283087 -11.290868 5.872333 8.942503 0.70238864 3.490067 10.621066 -6.357335 -3.7983854 2.7498126 4.5782413 -2.602025 3.5137 3.2851913 12.477339 -1.15698 -6.5495334 0.9540072 -0.12722161 4.7886944 8.803965 -13.445956 -5.2078643 8.322045 -6.825365 1.0127861 2.1026282 -1.6198919 -6.7064795 3.4713736 -3.8790476 1.9576548 4.6114755 8.519887 11.57144 -0.41931137 -7.9593034 1.9599061 -4.477822 -6.7883673 4.943527 0.5383061 5.400762 7.8415585 -3.6042073 5.04038 2.314079 7.1616664 -1.0588298 1.2152269 -2.4920144 -2.0664508 10.759972 5.0445013 -11.636319 -11.979644 2.3011057 0.49178517 -3.8948188 1.7722292 6.6454906 4.5573573 -2.717629 1.4973522 4.1675525 9.07752 3.312698 10.425344 -2.6707416 -1.7277755 -0.96170217 0.6095669 1.2006545 6.529415 4.9557724 1.0818475 -6.2635384 -0.2005404 2.7476726 4.242767 0.41156772 -7.096401 1.8478779 0.32714963 0.7807714 0.60477334 -2.5721123 -1.0532124 2.9699452 -7.854147 0.92773986 -1.4753598 -6.672268 -1.2212934 7.217789 -2.7703857 -3.2012374 4.267575 -4.9076185 3.896487 -15.321822 1.8026628 -3.6987112 1.6711037 -6.614752 7.086479 0.14292392 1.9729948 -6.0273395 -3.8945613 1.2855762 0.2550695 8.846334 0.6025046 -3.1828523 1.026705 -2.1250644 -1.7692164 2.599666 -1.4832093 2.869389 2.19234 1.9701078 -2.180103 -4.217182 4.6701503 5.6024866 -1.1679957 -1.8887148 2.3539493 0.3595264 -2.5089133 5.084296 -5.5883617 -5.6226974 -2.8781297 1.1447177 -4.942913 -0.8098269 -2.3590972 3.9434822 0.7883923 1.1030161 -5.8932343 5.6802373 -2.8615859 -4.604074 -3.8548431 1.34358 2.9145496 1.069892 8.122102 -2.8632708 -2.5456004 4.4536853 -4.524359 -6.216076 -0.37339514 -1.9432867 -2.1667345 7.1263995 2.603475 0.3360354 0.31636646 5.743487 4.4784193 7.9380894 1.8567797 5.0208364 -1.31324 1.165973 -7.40186 4.381242 -0.7873071 4.000592 4.8496723	17-methyloctadecanoic acid is a branched-chain saturated fatty acid that is octadecanoic (stearic) acid carrying a methyl substituent at position 17. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 17-methyloctadecanoate.
11966219	5.07681 18.89297 4.1461205 -4.475381 3.6699097 -25.468102 -0.6454379 15.031879 7.117884 15.19587 13.002905 -12.29969 -0.8718108 8.805372 6.0556192 -7.1925616 11.928046 -2.0229073 -34.080387 15.214028 -20.078152 -18.733877 -18.36756 -17.245573 -17.4604 5.5435114 5.267662 19.032051 -8.00632 -13.787794 -1.2829766 1.3289089 5.645906 17.923437 18.344248 8.76238 5.938929 17.850819 0.34669453 5.043758 -13.164562 2.832262 -4.36355 -8.240103 -19.111235 0.19078514 9.570219 -0.5456095 -3.3709772 10.297671 19.970295 -0.3442765 12.802964 10.867816 19.35391 -0.6568361 2.6320457 0.092731915 -7.889213 -13.979534 6.6145186 -13.560912 12.68066 16.967962 -6.9000597 -1.4562457 7.158396 2.963293 5.536032 5.0461955 1.0912888 9.908696 -22.680885 9.556082 -0.19614112 2.386842 -18.525318 8.542324 6.5291348 6.5232124 -8.005975 -9.46507 -0.44638437 8.943761 3.003386 -3.9065306 12.263184 8.441398 15.507882 -9.120208 -5.4998507 -3.3315728 7.1710234 5.8691645 -6.647528 0.41790712 15.233891 -2.2797132 5.0820546 2.750164 10.647701 8.83685 -11.244029 -2.157428 0.008068189 -3.6939297 -0.86219174 2.3767552 8.109085 22.808722 -17.709831 -5.6623607 -12.820387 -4.250133 12.802977 -2.8195465 -2.8123806 2.267016 12.27532 12.9643755 14.938906 -1.4597099 -25.11649 -1.924033 9.330058 -19.933397 29.052969 14.986562 -5.1589446 22.596851 12.167967 1.5387167 -19.536516 19.65207 27.821945 1.1463445 7.5111427 1.6536305 28.69504 16.521639 -3.471047 -6.0402393 5.030566 17.793741 28.590221 -24.65176 -8.200782 26.262873 -24.020088 5.1344585 16.263897 -2.3020704 -24.660788 5.6275454 -7.5603557 6.859646 20.437023 20.608839 24.335232 -11.971506 -14.189549 1.4556631 -23.160337 -9.835511 5.399092 -11.431528 33.816647 13.291422 -16.287582 -3.747735 7.4228487 12.388753 14.024789 -5.6053114 2.6001637 -7.6666036 26.269255 12.140813 -2.532128 -1.958696 3.531783 -5.0556197 -7.965012 -1.344511 15.324963 1.3375517 -2.7667758 -3.6346464 2.4554825 -2.5993967 17.461231 10.787887 5.6707287 -5.480999 -3.5252042 10.19183 4.2748384 -4.859376 -3.0279891 -2.2027981 -9.442401 -11.271547 13.303768 16.958101 0.61829585 3.693063 3.0871618 -3.9421284 12.871316 13.679569 7.3172917 5.835692 -0.1540641 4.806203 2.8872657 13.68499 -7.418946 8.880442 14.103609 -0.23266616 -2.8398755 -9.892988 -8.57157 9.202195 -17.246344 -12.422947 -6.100723 4.416667 2.8089309 -2.8349664 1.5600514 14.024934 -7.2794595 -4.1383834 -1.4669694 2.9059026 17.421755 -3.7547596 -4.4169345 -6.4260993 6.6422853 1.5362086 -2.4175458 -4.8917155 12.016322 -3.0136306 0.9228935 -9.056759 -5.0449214 -2.7882946 15.766519 10.635849 5.5090346 2.2136364 -4.451654 8.394108 4.257659 -20.975002 -4.4760804 -1.3635204 -3.8428578 -8.496675 -4.9265637 -2.9156334 5.35565 -4.771276 10.386838 2.8064616 9.156312 -6.5502973 0.14251995 6.9132113 13.539467 -1.0055315 23.83948 4.092896 -5.875536 -12.950298 -2.6865666 2.223944 -0.50555205 -6.098232 -9.345652 0.0039459616 12.065279 -12.66918 -0.60603493 -7.0980487 10.332263 -4.706022 16.559435 -6.41985 17.15226 -7.474439 0.77580386 -19.594194 -2.5732331 10.726782 9.537334 7.25527	Citramalyl-CoA is an acyl-CoA having citramalyl as the S-acyl group. It derives from a coenzyme A. It is a conjugate acid of a citramalyl-CoA(5-).
7789	1.6613431 3.2401977 0.31520337 -6.0401483 1.4908806 -4.306239 -1.4907515 5.371118 -4.7683725 2.6896694 3.4192867 -8.656832 0.11860955 -2.6215787 -1.8036375 -3.8773577 -1.416747 3.3354003 -7.284671 0.13981836 -5.210021 -3.9909465 -0.051337585 -11.308958 -1.8754653 6.1473436 1.051183 6.3963284 -5.1704493 -5.096038 0.29426152 -3.923328 -0.5024911 6.0530076 4.9474254 5.6272635 -4.0110087 11.33388 -2.2609968 6.914948 -2.7692275 -6.4661717 -0.399395 -1.6732595 -9.113761 0.26512048 -2.501397 3.030776 -0.42622465 6.2717557 5.051812 3.2800279 4.3619556 5.23184 3.7531178 -5.3499084 2.217148 -0.99236155 0.8999788 -2.8720608 -1.2910185 -10.108526 2.553619 10.741189 4.6404657 0.52812654 -0.12941375 -1.6086938 2.3539085 -1.1471268 0.46714222 -0.64704204 -4.1116405 5.0392604 -2.1511452 0.07310285 -0.6068891 4.7185707 1.3286215 1.439734 -6.070434 -2.1913638 0.84344286 5.738921 2.1251917 -1.6416231 3.0783713 3.2071128 9.987267 -4.104019 1.7096728 5.4570756 4.063596 -0.78761053 1.2152926 -0.20042902 0.3250593 -0.7941608 3.576149 5.670423 4.308643 3.8537223 -4.9226437 -1.8779709 -6.5108585 4.6809444 -0.22184166 2.440147 2.1488302 7.658976 -4.08672 4.0521073 -7.0006948 -1.578383 0.74632454 -1.5163435 -0.6061917 4.0727773 4.6921835 7.9879794 8.656848 3.9203043 -6.3349385 -0.80326366 1.9345036 -10.0970545 5.596163 8.898166 -0.3817587 3.8905022 9.812658 -5.104484 -3.952426 3.1987054 5.5630107 -2.6416876 3.0511017 2.8530676 12.493605 -1.3266244 -6.2167106 0.7563691 0.25712708 5.1014256 9.161762 -12.794934 -4.37244 8.014397 -6.3165307 2.2083228 2.3186681 -0.7849102 -6.764199 3.0876434 -3.8753684 2.6595984 6.076134 8.862122 11.759582 -0.18420154 -8.760035 1.846797 -4.449099 -6.3695326 5.8423676 0.16960186 6.228506 6.973042 -4.12024 5.7756352 3.037004 7.625482 -0.7131939 0.7779484 -2.3302035 -0.68355167 11.731069 5.232113 -10.420174 -11.802839 1.8567592 0.36115253 -5.0128965 1.9005202 6.8609233 4.397021 -2.660418 0.7717243 4.8171253 7.9866905 2.7118373 10.717886 -2.94707 -0.7135215 -0.9690371 1.5353982 1.440217 5.8314834 4.193067 0.7834364 -5.8767595 -0.55615747 2.7397451 3.7767367 1.23391 -6.8809295 0.89028126 0.16804782 0.90918815 1.4912833 -2.4604833 0.04344082 3.8105633 -7.7427974 0.97403663 -1.2659377 -6.8240685 -2.1182885 7.461616 -3.7332554 -3.106523 5.120135 -4.233296 4.7199364 -15.672685 1.5107813 -4.333478 1.9438953 -5.89361 6.3198733 -0.028126068 1.5861479 -4.9410067 -4.413805 1.3981452 0.2105729 9.452678 0.47610244 -3.9719799 0.49926293 -0.89715326 -2.389258 2.4212475 -1.6922709 3.9798906 1.7797577 1.6864086 -2.370987 -4.261841 5.1466794 5.95924 -0.47324008 -1.6477802 2.7785146 0.35900795 -2.6105137 6.134438 -5.7518 -5.6520104 -3.2811577 1.5212514 -5.344182 -0.55100423 -3.3211503 4.2928076 0.8138329 1.355259 -6.119435 6.5931606 -3.1682062 -3.833026 -3.2045379 1.3505087 2.4197352 1.7074487 8.414652 -3.7655468 -3.4091525 4.898565 -3.6901855 -5.510998 -0.51239896 -1.0875705 -2.1272178 7.3991423 2.3324194 0.7972131 -0.41459 5.7270546 3.895856 7.279338 1.6408788 5.790386 -1.197988 1.6065234 -8.227182 4.5312815 -0.38072553 4.4160485 5.228736	12-hydroxyoctadecanoic acid is a hydroxy fatty acid that is stearic acid bearing a hydroxy substituent at position 12. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It is a hydroxyoctadecanoic acid and a secondary alcohol. It is a conjugate acid of a 12-hydroxyoctadecanoate.
86583397	2.7703419 7.7830772 1.7625284 -1.8651923 -1.6045746 -7.724399 -0.3231086 1.2897506 4.189618 2.8962939 4.247738 -2.4366314 -2.6240242 5.46719 0.67382497 -1.2420352 4.7631917 -0.8574306 -10.399363 4.2896247 -3.5393946 -8.608387 -5.224663 -0.7322054 -5.884307 1.0399139 0.185528 4.3154283 -0.4142976 -2.8041165 -0.5624779 -1.6234112 1.5529001 4.308688 7.388304 1.2866426 -0.703193 5.3986297 -2.0902677 -0.5169561 -5.9780526 0.99263245 1.4435427 -3.2772548 -2.657068 1.9524179 2.0878606 0.02819103 -2.69902 3.0459304 6.538712 -2.7730918 3.9573486 1.0492802 4.947341 2.117225 -2.8508313 2.0255013 -3.9413126 -1.5626053 3.500904 -3.410611 -0.63650054 5.7764378 -0.81817925 -0.3313136 1.9833938 3.2688408 0.476204 -3.5353818 -0.91471803 2.7450266 -4.7542477 0.858866 1.7783604 -0.8690507 -5.408954 5.837141 1.4919164 2.273027 -1.9298145 -4.3950663 -1.8187908 0.23811954 -0.65694964 -2.1816556 5.172987 1.003531 6.016629 -2.5983028 0.698616 0.43782157 -0.79226613 -0.544812 -3.94713 2.2628112 5.1769857 1.654003 -0.09450261 -0.72945195 4.7640963 -0.77068913 -6.790385 -1.1017402 2.7612789 -0.12604599 -0.12422632 -2.0904734 0.86992383 4.271304 -5.4082603 -0.24632102 2.5405338 -0.27962792 8.997031 -1.662785 -1.3357648 -2.065834 4.1440496 2.916614 4.856965 0.0077879876 -9.415268 -1.2219484 3.2971647 -8.123497 6.453919 5.014793 -2.1714587 5.030776 0.8012431 2.0753455 -6.209035 3.5679805 10.6162615 3.5817413 6.40681 -0.67711604 7.5573196 5.9431705 -0.5470608 0.39075568 -1.1143676 1.3690839 6.6213827 -4.202488 -3.2557778 6.910902 -3.7248816 0.5012734 4.2557445 2.5081263 -7.7076406 -0.82237643 -0.47565538 3.0002975 7.394224 4.0625396 5.5604362 -2.947405 -4.9557405 2.38761 -4.732321 -1.6647409 0.2700201 -3.1788893 11.017752 1.777073 -7.098048 -0.9156598 3.2529316 6.5500445 3.590291 -2.3771996 -1.8398508 -1.1830504 5.101721 3.3544655 1.9608468 1.3223478 -4.4278426 0.31553805 -6.6966686 -0.38018575 0.79312474 -1.9783188 0.8829602 -0.46467564 1.2760764 -0.24887961 2.807102 5.782352 1.7070312 0.39220577 -0.96232927 1.8360167 4.2738204 -0.7413161 -2.337983 0.89707565 -2.0301173 -2.0215394 3.4392545 5.718194 3.978343 2.1661677 1.2673485 1.6063441 3.8792033 5.77332 0.9767621 -0.6235515 -2.5468168 -2.990525 -1.5994183 0.49277335 -0.49486 1.6260741 4.4708843 0.6241882 -1.2783343 -3.2664106 -0.9995626 3.8568497 -1.1686317 -6.2946033 -2.4111512 -0.43004286 0.79002804 -1.374224 0.9799909 1.8859825 1.1978223 1.6502162 -1.7287047 -0.5619237 4.087824 -1.8597881 -3.2491016 -3.0316885 -0.9314083 -1.2160515 -3.4068437 -0.8899088 4.2384043 -0.85775137 -1.6061178 0.9387512 0.753772 -2.3081994 2.3961582 0.23216578 -2.178486 2.3846722 1.5421369 2.6241894 0.689559 -5.1152773 -0.4060065 1.7040237 -2.433618 -1.6649157 0.50309664 0.027257333 1.2128499 -2.389122 1.903828 -0.5934391 2.1040223 -2.332015 1.9883983 1.3057245 1.0497937 1.0783246 6.5222826 5.7348113 0.61721766 -3.594353 0.8350788 1.6030371 -0.49359596 -4.785096 -3.6066735 0.93034285 3.125632 -5.0052967 -1.7307352 -2.626922 4.1229396 2.101265 2.1908631 -2.6253626 8.3888445 -0.48203784 0.64355594 -5.951094 -0.3701762 -0.7425369 4.8011193 3.931453	2-epi-5-epi-valiolone 7-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-epi-5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-epi-5-epi-valiolone 7-phosphate.
100929735	1.7192682 4.803495 -3.408905 -2.6472604 -4.965915 -4.591046 -6.299276 -1.4684592 -0.5756331 2.4586875 7.1858287 -8.580182 1.2332175 12.712214 4.1744947 0.59934205 6.79898 -0.80745184 -8.23416 6.566165 -4.0665016 -5.233324 -2.4111538 -4.4733243 -3.686261 0.3535046 -1.3978518 12.28245 -2.2564182 -4.842411 2.3938162 -0.9686815 0.8688039 6.7362623 5.4765625 4.606512 -0.3534432 2.9714253 -1.7689189 0.6002544 -3.4851425 2.8739936 5.586958 -6.8261247 0.8916332 -4.9307942 5.7790933 -3.5877507 0.27884215 4.2722387 6.169831 -3.9095693 2.5250683 3.3410926 0.45703074 3.3616498 -0.29168743 0.511639 -1.7133294 -1.0894784 -0.7994013 -4.5653214 -3.5905848 7.6128025 -1.9887757 -1.4336581 1.7374623 3.8352132 -0.024021447 0.011141747 -0.24337444 3.4422925 -3.786913 -3.2825482 0.98521376 -3.710048 -4.883332 9.735054 8.127745 8.33971 0.028410867 -2.3617432 -1.0592947 5.192122 2.8733356 -4.453611 -1.1179731 -4.5756793 12.006347 -4.357532 -0.7070289 -3.1381433 -2.3025937 1.3297516 1.3095255 6.3050413 -0.30737853 2.7883205 -4.554087 -0.5165919 -0.6581605 -11.071502 -5.8906107 -0.8033508 2.937025 1.9291786 -3.9157727 -7.985553 -1.9473876 4.2962017 -3.83524 -1.2252204 -2.2168405 -1.8953246 5.9142056 -3.2463171 1.5370723 0.7128592 2.1502573 6.559734 2.7977266 1.2581718 -2.7564254 -0.7606241 7.518883 -9.26409 8.835793 3.9029927 -2.0897322 4.435276 4.7034774 1.057711 -10.910897 0.64473474 7.6393027 4.296928 0.19534944 2.0349882 6.978681 8.00882 -6.8177986 -1.0797898 -3.3466756 2.1692624 3.2851784 -7.7454367 -5.115452 1.9748005 -3.494718 2.3259704 -0.50492513 -3.4408786 -11.667467 3.2503555 2.2773733 -1.8031771 4.4999986 1.9428074 2.577754 -5.791062 -3.1063035 0.7396474 -4.458062 -3.635148 -1.8544133 -2.8814497 6.2542834 3.945833 -2.570393 -2.3689446 -0.9695921 2.8234067 2.5256233 0.070993386 -0.9070567 -2.9192626 0.63378596 6.414879 -3.9431567 0.9797993 2.8742561 1.1199646 -5.960224 -1.5376949 4.4992075 -1.7550308 -6.3864994 4.5428286 -0.4366771 3.3767953 5.1237273 1.910529 3.5285668 -4.389259 -1.6023151 -2.0974748 4.9323187 -2.6824512 1.163686 0.43635046 3.49089 -1.9674417 3.9456067 4.8973827 0.7718157 3.8581383 2.4391937 -2.1979997 3.1667528 4.575317 -0.7400524 3.164144 -1.642805 -1.5475619 4.7768526 0.5226156 -0.24565366 1.215203 1.037712 0.91178733 5.1383767 -6.400444 -5.6231613 -0.24643242 -4.507844 -4.1642857 3.6152382 -0.70730895 0.37716213 -0.88477105 3.3049803 6.9543595 2.3261452 -4.7373343 2.0816605 1.4496868 0.11754752 1.2368793 0.24151987 -3.658089 -2.8922043 -3.1312706 -3.6781068 1.7963679 -3.7595031 -2.4460928 2.7026675 3.570545 -3.2048523 -1.9095228 1.9496597 3.6968892 3.1057215 -1.1223191 -2.5138257 2.0253327 3.3506196 -2.9076278 2.922246 -2.6182702 -4.0281367 -1.0770478 -5.353405 2.2865834 -7.9958825 -0.76743245 0.98063344 -0.43558374 2.2860723 1.5987579 1.5326241 -3.375395 -0.68349564 10.52779 7.6239467 -5.2169304 1.966004 4.1681185 -1.6696994 -5.083658 -11.291613 -4.356134 -4.1342554 4.810385 3.888207 -5.020692 -2.4790444 0.32828903 6.742085 0.41011697 2.5406644 0.9319995 9.789267 -2.5950487 -1.5251406 -8.911494 -0.15159369 -1.9954641 0.5196445 6.763661	Triptohairic acid is a tricyclic diterpenoid having formula C21H28O2, originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether and an alpha,beta-unsaturated monocarboxylic acid.
53478105	4.966865 10.530017 4.934331 -13.207613 0.20846456 -9.141022 -7.874521 7.8030486 -11.216555 8.75039 14.196257 -12.106937 5.0883274 -3.9986305 -1.6511527 -7.0987916 2.821104 11.8902 -18.11837 -0.07074696 -6.0052495 -3.7619298 1.8498743 -20.8144 -5.763646 11.021466 1.458961 17.952791 -10.374537 -10.68182 1.7930784 -10.025814 -4.4909997 9.299992 17.079674 11.046522 -6.6728344 22.49782 -2.2554007 11.62034 -1.6451615 -15.962491 -2.3481023 -5.9025702 -17.43378 1.7372463 -3.546971 6.8439493 -3.3324122 11.3055935 13.842442 8.09566 11.824312 9.797778 7.228321 -12.889478 1.0593833 -1.2146099 0.19928515 -6.5682154 -2.3977284 -18.549686 0.3624838 22.950787 8.778298 2.2114599 1.2181127 -2.4714012 9.3683195 -7.3157153 1.7275264 -2.1292367 -9.102192 8.702364 -4.2555003 2.5376647 -4.4733686 13.470294 5.2011046 3.6983807 -11.259543 -1.1153439 1.6969464 14.701676 4.239197 -0.22352727 4.201242 5.1454334 22.384323 -13.594374 5.1681104 9.220561 12.427294 -2.872268 -0.5332351 -2.3618157 3.0441306 0.2769682 9.086752 10.522217 9.23049 6.1821733 -9.752917 -2.0990644 -16.458801 9.324066 2.0382802 1.1448376 7.1463556 15.555673 -8.1187725 7.0178413 -17.251175 -5.133641 0.3592837 1.4030584 -7.921704 9.31609 11.628914 16.440502 22.464989 4.5257745 -4.780177 -0.8014445 10.51455 -30.468496 14.725156 22.421421 -0.92992973 15.376037 20.169136 -12.812743 -7.7902517 7.8823524 14.83224 -5.374743 6.563397 4.6424484 24.01667 3.8116236 -11.410632 1.5906997 1.6445526 8.116578 19.08248 -28.893202 -8.222339 19.293999 -16.20707 1.3169097 2.8930514 -0.5578954 -15.141638 4.931562 -7.4713755 5.8159733 8.222659 18.518068 28.423151 -4.0123067 -20.860954 6.0244503 -8.024942 -12.742596 14.555696 1.6106344 9.816081 17.760693 -9.564088 13.795437 7.3470726 15.133422 -2.615129 3.9908268 -4.10625 0.3683614 24.416176 8.727743 -20.033533 -19.048988 1.8348979 3.054169 -8.736513 2.5795858 12.887561 7.4340835 -4.534842 0.788809 9.197228 14.652279 3.2792902 23.90793 -2.3973532 -1.7752515 1.3886229 4.1202545 6.622981 11.6677 9.611852 4.5188956 -9.284646 0.18632264 6.2238345 5.0725102 4.6559362 -11.999891 1.5062525 -1.9063962 1.8071302 0.9736901 -8.930495 0.7558086 10.510564 -17.66528 2.168192 -3.5174756 -7.701399 -6.826729 16.799162 -6.71655 -6.6149583 14.598643 -11.001671 9.961744 -32.791958 6.5151815 -11.134769 0.65390617 -10.9479885 11.516817 5.1776853 4.0955286 -7.454204 -10.533159 3.4449663 1.706161 21.695948 -1.8697196 -11.312379 -3.246583 -3.1233485 -4.0004253 5.6482954 -4.735555 3.997181 7.0097847 1.7084334 -2.6063848 -7.49188 17.993319 13.003124 -1.0915431 -2.7629933 2.0638294 5.646722 -7.5931654 14.150424 -12.096592 -12.778852 -7.8703713 4.924927 -10.786705 -2.4233842 -7.6658196 9.703412 0.9311439 3.737863 -9.416405 14.467436 -6.4445357 -9.445334 -6.3183393 1.8606092 4.9058204 1.1043359 23.628365 -6.1563525 -5.7980866 14.034193 -7.9590783 -10.953031 3.2116575 -6.430876 -2.353898 15.578897 10.659734 3.2995386 -6.917878 12.582583 11.933601 13.667664 4.354744 11.672161 -1.6083965 8.406314 -10.266647 8.791338 -0.013104074 5.2375054 8.086786	1-linoleoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where linoleoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1-linoleoyl-2-oleoylglycerol and a 1,2-diacyl-sn-glycerol. It is an enantiomer of a 3-linoleoyl-2-oleoyl-sn-glycerol.
56845520	2.5197198 4.4565544 -3.299951 -3.9891727 -1.1561114 -0.45653242 -2.6493738 0.94862056 -2.9290404 1.5522028 4.4537506 -3.9697402 1.6605082 5.5597587 0.57146454 -2.493705 1.0554725 -0.7054287 -6.502643 4.1551 -2.6647465 -3.614814 -1.3026733 -2.9249103 -2.3575056 1.5648828 -0.721255 5.712169 -0.6496799 -6.025628 0.61812615 0.029772535 -0.7525102 6.504487 2.296601 4.730075 -0.92859966 4.85244 -1.9404032 0.58202386 -0.92206347 0.5363003 0.9646798 -4.1337023 -1.1316818 -0.49797076 4.5276003 -4.7715044 1.0385339 1.4877552 3.3538184 -0.98882383 4.0004196 2.844235 2.1988475 1.4177582 1.616913 -2.9643896 -2.9343452 -1.9370499 -1.4836446 -3.5378017 2.7831903 6.4813113 -3.2497237 1.3281049 1.1369574 1.0910611 0.23585048 0.6962361 0.43981698 3.1087558 -4.989326 -2.2193465 -3.3822126 -1.2254275 -3.538593 2.983293 6.2076297 6.4757237 -0.16677953 -0.7754059 1.3044677 2.7101057 0.73293704 -0.96735716 2.356997 2.9913929 7.8332357 -1.3372182 -4.681799 0.21981302 -0.39388448 1.6487364 -1.815027 4.4933686 1.0891199 1.6269869 1.3573899 1.3272625 1.5021673 -6.609056 -3.5753276 -1.7392527 -0.77586883 -0.10426441 -0.38920194 -4.0770736 -1.1843362 3.56098 -2.4871356 -2.9100335 -6.641535 -2.4119103 -0.041809678 -0.11193758 2.3171961 3.2265356 -3.1225846 3.6106608 4.1765594 -1.7794878 -1.9896917 -0.3733527 3.4760818 -8.286748 7.638699 1.734495 0.94999754 4.653183 6.997777 -2.0929143 -7.1017265 5.584759 4.0686064 0.515724 0.56207436 0.5890801 4.6304994 2.5226417 -3.9826303 0.29167932 -4.0731544 -1.4750376 4.630299 -8.022146 -1.0166473 4.5759683 -4.7827682 0.5462731 1.4801396 -1.9026598 -5.074898 1.5965536 -0.23696145 -2.4623535 3.2316415 2.2648423 1.7662091 -4.594658 -2.972346 -0.40028557 -6.542729 -3.1884975 1.0494056 -2.592691 6.967383 5.9473653 -2.735456 1.1825987 1.247007 1.5779896 4.523912 1.4713885 0.011817291 -4.30808 5.552157 4.2460046 -4.091286 -2.6569958 3.9051144 2.6420135 -1.8222054 -0.6530909 2.27871 0.78144574 -4.693949 6.2209234 -0.72411215 1.0133024 5.146825 2.3403053 0.34637624 -2.1145542 0.019930411 -4.676683 0.46969673 -0.07212183 -0.30310786 0.10072759 -0.8928283 -3.6685946 1.4178447 2.779458 0.4408963 0.23075399 0.53096664 0.5458287 1.847945 2.2536843 -0.79630804 2.8824396 3.0515783 0.7907089 1.9927839 1.5475754 -2.0596046 3.053129 -0.025355816 -0.747583 0.34263915 -3.075699 -3.8931985 -0.23385859 -6.047688 -0.92747605 4.617064 -2.1588898 -0.49849865 -1.8711857 4.7480845 5.6626077 -1.1204998 -4.0864778 1.7001591 1.9596369 -0.000116728246 0.24438575 -1.0343733 0.836633 1.4384376 -0.05003044 -0.5723007 0.4370569 -1.5381154 -1.9527947 2.5451665 1.431782 -3.3718817 0.5364103 0.27152303 2.2514396 2.7378316 -0.94224054 -2.1384017 -1.4717872 2.3065896 0.44450372 1.4193319 -3.2352176 2.0205925 -0.8508767 -1.6153191 1.7314248 0.24539337 0.80407596 0.09024125 -0.32350037 0.015235491 1.9806646 -1.0714217 -1.0810862 2.5366924 1.4639457 6.4340243 -4.973539 0.7708103 1.9912232 0.171393 -0.6545605 -5.180473 -2.314237 -2.8787935 4.1356597 3.180557 0.12773149 3.4333081 0.6304013 1.0979967 -0.43187493 3.1017835 0.6600965 4.869248 -4.969099 0.68937707 -5.6253405 -0.40374056 5.0935807 0.64130723 1.927578	(R)-dimethenamid is a 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide that has R configuration. It is the inactive enantiomer; its (active) enantiomer is the herbicide known as dimethenamid-P; the racemate is the herbicide dimethenamid. It is an enantiomer of a dimethenamid-P.
23723101	-3.1196911 7.260696 -3.6778426 -4.483494 1.3865118 -8.640511 -9.3654785 3.2695029 -7.4202185 3.962598 8.493033 -7.516829 2.158113 5.2768383 4.3971252 -0.74409544 1.7890862 0.42442515 -13.986406 6.547997 -6.588137 -3.6940072 -0.14604214 -11.208341 -2.2827187 1.5679011 -0.643737 11.437029 -1.8221924 -9.682124 -0.9423833 -1.6777267 1.5658952 7.3094773 5.1114798 6.368332 2.7184494 7.0757017 0.06831351 0.5014289 -4.541162 1.1959405 2.3850777 -5.0519133 -5.8240466 -1.8405887 6.0826488 -5.853185 -1.4063299 3.868071 7.454489 -0.7262146 4.304645 2.0549107 -0.44740558 -0.72092193 -2.241842 -2.0971375 -4.323222 -2.2087555 -3.7256603 0.105875 2.7829905 7.94699 -3.9675655 3.3279452 -0.0028116256 -1.3890698 0.30365312 0.71160156 1.3636453 6.153528 -4.5118895 1.4691908 -4.5475836 -0.11287844 -5.769209 7.178826 7.5680013 8.691822 -0.6992986 -3.566248 1.0024279 1.3952312 -1.0872389 -2.8354125 -0.2846198 0.27232075 9.425592 -1.0810009 -2.0819416 -6.409022 0.7262959 2.9605157 -0.6157801 1.549941 -2.8827655 -2.340542 -5.0910363 -0.13601436 0.14161284 -3.795686 -5.391784 -4.500672 1.1146339 3.274752 -1.1702635 -3.8004346 -0.21918458 4.0642886 -4.6296506 -6.226017 -9.777679 -7.1773767 6.7984905 -4.2124248 2.3353326 8.232791 -0.49364722 7.4452243 4.096015 -2.2033644 -4.538926 -1.5059272 7.476836 -9.961651 9.448861 8.532227 -1.2199497 2.229598 7.217697 -2.4001768 -12.496634 6.175626 7.976845 3.6113136 -1.7719064 -5.656208 7.143282 3.1869526 -2.6501505 2.1475291 0.26097178 3.0574472 9.90937 -12.433175 -2.6196115 5.036082 -7.707054 2.1468737 7.0992827 -6.0584283 -10.580089 3.3034961 0.77299726 -1.8321903 4.736747 0.9050307 5.22504 -8.69518 -3.5084372 -0.27708825 -5.984083 -3.2963588 3.4249072 -4.427545 14.637751 8.302831 -3.2925858 0.22132939 0.8448074 1.4677461 6.776087 1.2855939 2.9796987 -5.8696556 7.916154 -0.05544293 -9.971311 -3.2583144 7.8950987 -2.4340234 -8.479704 -1.3837456 6.9069276 1.8225484 -8.753939 3.9528904 -3.8500574 -0.25891542 12.085245 1.8388394 0.68242025 -2.1526866 -2.278637 -1.746911 5.6935062 -1.1178833 0.12376268 0.058913313 1.7045715 -6.9671984 3.0858471 2.9364173 2.2472305 -0.14970942 1.8876008 -2.3838618 5.5141788 2.0127401 -2.715084 7.0998635 5.545425 0.35142636 7.612121 2.6500432 -4.1689563 1.9862636 0.33986777 -1.7052534 2.5569665 -6.819153 -8.700632 -0.13150364 -8.902114 2.0797126 3.0588593 -1.0213053 1.1005831 -0.6774188 3.2635295 9.992952 0.20120709 -2.5926297 -1.4584752 1.0808198 -1.1556883 -0.8795399 -3.8414636 -0.33934617 -0.61064327 -3.6554537 -2.2304595 0.8900857 -1.3634281 -2.288508 2.8208652 0.4662339 -7.298303 1.6651287 5.017443 4.65833 3.8988602 0.39828756 -4.557255 -1.954083 6.7087026 -5.802484 0.28205675 -6.031362 0.090992734 -1.5103931 -4.670328 1.5436463 -4.3460493 0.96776867 1.8091198 -0.029868454 2.12808 3.386302 -0.53059226 -3.2822716 3.3832006 8.714037 12.255089 -2.8960426 -0.05539389 2.9314132 -2.0099554 -2.542019 -10.350849 -5.1736054 -3.325154 5.7558427 1.3582006 -0.2975955 6.19506 -3.3213935 3.7779512 0.10263238 3.6565993 1.3069048 5.1785126 -5.231713 2.3705788 -6.4278708 1.7814974 3.9737678 4.5697794 3.91327	(S)-carbinoxamine maleate is the maleic acid salt of (S)-carbinoxamine. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a (S)-carbinoxamine.
5283960	5.2940526 6.684668 -4.00534 -2.2585783 -5.328184 -7.57001 -4.009832 0.50009686 3.1230927 7.7710714 4.352545 -7.0688877 -2.1837292 10.698771 0.10937943 0.22150175 11.074341 -2.2167807 -11.172114 6.339818 -7.6164265 -10.202701 -8.551421 -2.5069354 -8.173484 2.6524527 2.1894846 15.412436 -1.8429484 -6.8338823 0.27119428 0.65784013 -0.13437007 8.676794 11.13417 0.9328717 -2.4396226 5.0266232 -7.1682806 1.2686156 -5.8553944 1.8924136 10.102387 -1.8176718 -4.7797694 -3.2831583 3.143084 -0.25236803 -2.158617 5.8443327 5.963567 -3.6124287 6.23028 0.5875683 2.5657125 6.039996 0.666749 4.7673717 -1.3126789 -1.097243 5.7308745 -6.5214987 -2.7637587 10.388914 -4.5669494 -2.7689295 4.24288 6.9621453 2.6067808 -4.6937013 -3.5113578 4.473292 -6.7965417 -0.78074515 4.705138 -6.3592806 -4.6177363 9.466094 5.551403 5.9795327 -3.3118274 -3.7744865 -1.4262979 8.851352 2.1780071 -7.2323976 3.5607448 -2.827614 12.890808 -6.884206 3.65595 -1.0650995 -2.8071566 2.1558847 -4.542743 5.711955 -0.23230082 1.1286286 -4.383076 -2.7699409 0.8064936 -8.641548 -10.33823 -0.58565 6.7075367 4.9385138 -8.181591 -6.8194604 -5.854752 8.897418 -9.745597 1.2939926 3.9784572 -0.9531559 6.9661446 -6.002313 -0.033821285 0.13709866 6.2966113 8.782273 4.648142 2.7170286 -5.9419065 -3.6311457 7.9314227 -11.949979 11.564669 5.535972 -5.656671 8.844931 6.005139 1.3217425 -9.559665 2.3993945 11.346653 1.7257036 6.484801 5.3013487 10.151128 9.410565 -6.3237476 0.3229739 0.5476607 6.440087 2.7847893 -4.5423355 -8.346402 6.494512 -5.340851 0.06683727 -1.4335647 -2.8642447 -9.749401 1.9404615 3.376718 -3.0000186 8.650891 4.453616 7.3412876 -4.1734886 -9.913871 2.3554015 -8.142107 -4.9873505 -10.508983 -4.087312 11.201029 3.9101148 -7.712705 -3.4392369 -0.98009753 5.1515565 2.2722366 2.1505578 -3.2568252 -3.6907523 2.8213837 10.647447 -3.2655063 1.9867376 -0.98853004 4.889507 -8.430841 0.5653887 5.4173484 0.9718203 -2.014295 0.30640915 4.204121 4.439199 7.7575436 8.32604 5.6837864 -6.1241207 1.1109706 3.876162 8.090381 2.4895039 2.7582538 3.440757 2.0500786 -0.41682664 6.8317556 9.303047 4.75973 5.0768514 4.00115 -1.3403335 3.1629708 5.820871 1.6666318 -0.9351022 -5.0809507 -6.409524 2.4657235 2.7305353 0.20273846 -4.610454 -0.3468272 -0.32793713 3.1814802 -6.364262 -4.9760876 3.0076344 -3.0794575 -8.003471 -4.234577 1.9898114 -1.6719953 4.4458175 2.3137527 -0.1860668 3.1553597 -0.40231314 1.0244498 3.3521628 6.3105655 0.7430105 -1.1055398 -8.293723 -5.4794164 -2.5815773 -5.671773 2.3839803 -3.725419 -1.6783524 -0.048520386 4.6046195 -2.1410341 -6.107516 5.953972 1.5401806 -4.3342233 2.883179 -0.5845653 6.5181394 7.8284054 -4.61276 -0.4595121 2.6274827 -5.1014833 -0.73017836 -4.676811 1.977111 -5.467678 -3.411788 2.7481277 -3.2221937 5.776889 -1.8179591 -0.87369096 -1.9819385 -1.7333829 8.023323 8.612083 0.3032932 -0.64898825 -2.181174 -3.1082711 -7.393016 -10.850397 -3.886549 0.85933805 0.95198405 3.0743668 -9.179623 -10.974404 -1.7496171 11.989291 3.987608 3.8988621 -3.0757365 14.758576 -0.6424538 -4.7762804 -13.068512 3.0396967 -3.6945844 3.2918787 5.849355	7beta-hydroxy-3,12-dioxo-5beta-cholanic acid is an oxo-5beta-cholanic acid in which two oxo substituents are located at positions 3 and 12 together with a hydroxy substituent at position 7beta. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 3-oxo-5beta-steroid and a 7beta-hydroxy steroid. It is a conjugate acid of a 7beta-hydroxy-3,12-dioxo-5beta-cholanate.
849	2.242148 2.0597203 -1.1104785 -0.41418725 -2.3558545 -0.9499049 -0.9246869 -0.2097562 -1.433827 0.8759405 0.35274753 -1.1320269 -0.9308933 0.45495698 -1.451757 1.5576469 2.7710264 0.9247434 -0.25408497 2.5717607 -2.5497732 -0.118644714 -2.0440207 -2.0344512 -1.6810896 0.999375 0.281541 2.5575612 -0.7689205 0.58915615 0.67600816 1.5523161 1.3429208 2.7318966 2.965066 -0.2883008 -0.6933049 -0.37369803 0.5373199 0.96888185 -2.2910893 1.5093359 1.9375206 0.4146486 -0.06352216 0.16337639 0.44086665 -0.4264671 -1.5478923 0.93120307 1.2546769 -0.12042248 -0.4019876 0.5256363 0.35128137 2.2505207 0.5539162 1.7284484 -1.6762241 -0.15827942 1.4078928 -1.3687599 0.03169759 2.728294 -1.2288107 0.57823044 -0.118423596 2.2951393 1.1385133 -1.2751601 -0.27338484 2.9673352 -1.5155176 -2.4000945 1.0350109 -3.013571 -1.3085009 3.4691718 2.0617747 1.8543279 -2.0505176 -2.6348057 -0.5703534 3.160954 3.0907655 -2.663681 0.09356995 -0.596156 4.4076114 -1.8766236 0.4690563 -0.8727953 -1.8590846 2.7864287 -1.9917238 2.666947 -1.6612854 -1.1274625 -1.4504578 -0.31227142 1.2818472 -3.7828913 -3.0944963 -0.8856729 2.6828454 0.15698816 -3.0671968 -1.6385686 -2.014625 2.810024 -0.8866229 -0.2713063 0.67914313 0.59343606 2.63635 -3.4049985 0.38025308 0.7640821 2.082331 2.2452672 -0.5867412 0.6768973 -2.8105109 -1.9322599 2.9755085 -2.9691513 4.7194643 1.4962107 -0.37786707 2.5271196 1.476165 1.0669162 -4.9501987 3.3836331 4.7832036 0.6767639 2.4064338 0.64189196 3.260779 2.4893003 -0.57804215 -1.1452044 1.2071843 3.367977 1.526318 -1.7238007 -2.2530077 4.136933 -0.5373657 1.6608913 -1.3269453 0.7412139 -1.5151721 -0.35497776 0.30961174 -0.9435732 3.2415574 0.6012767 2.377473 -2.110188 -3.1527119 -0.24125221 -3.943695 -0.9254416 -2.1307597 -3.098497 4.9601326 1.9750504 -0.73116124 -1.2732879 -1.9453154 0.35073465 1.9364197 -0.6675758 -0.41995037 -0.1994415 -0.19734573 3.2383242 -1.5385689 0.7478886 0.828668 0.102067485 -2.9912884 1.0098248 2.5939355 -1.1217284 0.69976914 -0.72036356 -0.072390914 0.72285116 3.854619 2.4329 3.31519 -1.7055802 -2.2319605 1.0818157 1.7524657 -0.24735573 0.024898816 0.2892354 1.039479 -0.24208891 1.7409872 3.0113184 0.5395636 1.8937774 1.3137624 1.0059246 -0.8372229 3.437506 1.4394127 -0.35443446 -0.13003138 -0.028059542 3.9657269 0.9123615 -0.6675981 -3.9755151 -0.7256111 0.9631594 2.465225 -1.3584036 -1.6552689 -1.0913907 -0.93257344 -2.3768435 -1.0600879 -0.09524171 -1.768882 1.2321839 -2.3885453 -0.5732392 0.52309483 0.20808293 0.56597143 1.9854138 0.4441029 1.0649556 -0.11583594 -1.2669775 -0.59316903 -2.7332792 -2.7294927 1.0656526 -2.3338122 -1.2157786 1.6730008 1.4588602 -1.5303487 -0.18392561 3.0132394 1.0109463 0.076826185 1.0371841 -0.822548 2.5801196 2.8058298 -3.8789854 0.53834265 -1.251554 -3.8646624 0.33264711 -1.8619121 0.7499937 -3.380538 -1.5866618 0.29992068 -0.957058 3.4876616 1.2666098 -0.6576568 0.7917893 -0.13936844 1.8136588 2.261786 -1.688867 -2.1133342 -2.1674218 -2.4014971 -1.8750256 -3.2598681 -1.8295604 -0.8158342 -0.28321692 0.25864413 -3.5132837 -1.5027028 -1.0554031 2.309186 0.3140378 1.9828601 -2.5507455 2.8551521 -0.03451758 -0.90136135 -3.4124074 0.5218304 -2.1690626 0.63845026 1.9953634	Pipecolic acid is a piperidinemonocarboxylic acid in which the carboxy group is located at position C-2. It is a conjugate acid of a pipecolate.
20843327	3.9595828 6.0211434 0.9791674 -4.2547917 -1.6732633 -4.4962363 -4.1846843 3.2775455 -6.454612 6.5144796 8.105206 -5.8726077 2.7813942 2.0220807 0.46446735 -5.5265656 2.9249382 4.6559224 -8.500152 1.6347002 -3.322652 -3.1345131 -2.010745 -7.7928395 -4.1047544 5.613431 2.8244865 9.086368 -3.120556 -5.7573957 -0.2855234 -5.5023103 -1.6298009 4.8113804 10.198091 4.1310525 -0.80118775 7.4992533 -0.88599455 4.6561747 -0.21035735 -5.9333725 0.4503505 -1.2073145 -6.709324 1.086569 -0.9391556 0.9553355 -1.7383153 2.6867945 7.178423 3.0490108 5.9138384 5.2462406 2.259049 -3.9334552 -1.2845912 -1.2194352 0.74288195 -2.3901892 0.89852864 -6.3731294 -2.1919966 8.382671 3.0410273 0.43545887 2.1328263 0.28090674 4.174801 -6.529961 3.1620183 -2.1146638 -4.134299 0.93103683 -0.70615065 0.23777612 -3.0194702 7.098001 2.2903295 1.8369337 -2.7455652 -0.9919188 1.5740907 6.8128138 1.9507216 -0.07034222 -0.9957627 0.27781948 7.6956763 -6.266799 2.5679493 4.9500675 5.4242024 -1.6838708 -2.8228235 -0.3071718 0.39145488 0.69543093 2.05639 2.910311 3.358527 0.12580876 -5.224438 0.2642588 -5.665522 5.501711 0.661126 -0.20625587 3.3702676 5.3341866 -4.127964 2.7883275 -8.660295 -4.145767 0.3474305 0.79954165 -3.8828726 2.9694777 5.6633873 8.03911 10.6658 -0.008382805 -0.26242304 -0.31035694 5.8398767 -14.493903 8.06344 8.818581 -1.99521 7.931205 8.537991 -6.192584 -4.144058 2.4247363 7.490137 -2.4550977 4.6043596 1.3718747 10.092446 3.483599 -2.867514 0.4400207 2.710003 5.322968 8.372455 -10.668863 -3.3371234 8.114421 -6.098504 -1.4179422 0.2443127 -1.9266635 -9.425404 1.8276752 -1.7482728 -0.42330155 2.6788335 6.746902 11.053569 -2.6978824 -9.518191 4.8090024 -2.4801087 -5.1672606 7.187205 0.05138141 4.1345477 8.7734165 -3.9947164 4.039033 1.232441 6.81126 -0.008123557 2.6502855 -1.389458 0.94611114 8.61153 3.2610054 -4.2790084 -3.6016839 1.5530665 2.5472085 -5.144378 -1.000474 4.842436 1.2754776 -3.4481308 -0.11157442 3.420713 5.3266172 2.0718718 9.7201 0.009364247 -0.04178627 0.21478692 4.155785 4.46757 3.263859 4.738549 2.6875782 -1.9426907 -0.48784405 2.202975 3.4500146 1.8755561 -4.688471 1.1281774 -4.6871395 2.0529404 -1.5474296 -2.5692842 1.2877188 5.6590104 -7.9709473 3.0205166 -2.622421 -1.0634263 -5.5387297 4.4147167 -2.7383704 -1.8138093 4.507673 -5.2994437 3.9079204 -12.898349 1.2436821 -5.1993995 -1.5244865 -4.2426176 3.995515 3.1082864 1.2725929 -0.29676375 -3.6754405 2.1129906 -0.8306163 8.333306 -2.8028636 -4.54461 -4.639564 -2.260552 -4.1123996 -0.6936522 -2.7688937 1.1598645 3.414035 0.24426275 0.06077139 -3.9271717 6.0596533 7.924989 2.344609 -1.64758 2.7279782 3.1580532 -2.4692173 8.001083 -3.9681978 -7.836473 -5.454743 2.713497 -5.202673 -2.8243804 -3.1495147 0.6267458 1.8989512 4.2753696 -3.5414608 7.0248895 -1.1216238 -4.9689345 -2.4227974 2.514253 2.81881 -1.0174358 9.210877 0.11173184 0.927276 4.6974573 -4.219924 -7.258038 3.74815 -2.986446 0.30739084 6.7568607 3.9655519 -0.62271196 -2.404727 7.0031343 5.9608 5.1490602 1.805507 4.942644 -0.2520962 2.9812746 -3.6423998 3.227149 0.2290632 2.4623213 3.4580853	(9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoate is an octadecanoid anion that is the conjugate base of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid.
441187	0.07363352 8.189263 0.0034718513 -1.1541033 -1.8009471 -7.9737887 -1.7797135 3.1056623 -0.9155287 2.2519758 5.5083976 -4.6472893 -1.3873628 3.7688408 0.4818942 -0.4544001 0.9114549 -0.070724025 -10.592697 4.325746 -5.662666 -5.211027 -3.8808963 -2.6770837 -5.1855235 1.9219073 1.1292408 3.9750278 -2.2363498 -4.288047 0.21343026 -1.6548612 -0.7071842 3.7159128 6.1569476 4.2015634 0.28193092 3.5577927 -2.646466 0.5423401 -3.0929375 -0.36095273 -2.392922 -2.488626 -4.6852665 1.8950548 1.9873393 1.0726737 -1.9532567 3.031842 5.4720626 1.0672963 2.7224994 1.9563488 4.372469 -0.14523096 0.3732558 1.9067758 -3.0570164 -3.471757 0.8414624 -4.976315 4.7940097 6.024319 -1.5975963 0.8141667 2.8025377 -0.021800578 1.0160539 -0.2100668 1.6401153 4.4474883 -4.5407634 1.9719534 -1.4609078 1.2046149 -4.478586 2.7817261 0.8699819 3.4789708 -2.5035655 -2.9956863 0.2711359 1.3414353 -0.0018095747 -3.366015 4.0594053 2.1388254 5.773932 -0.8995049 -1.1544744 -2.529467 1.3014214 -0.20736015 -0.22961076 3.1624877 2.7816644 -0.4733413 -0.06681875 0.62881726 4.613155 1.8359381 -4.465616 -3.6643662 -0.3766656 -3.048584 -1.8783822 3.1274326 1.6860278 1.4886305 -3.5970128 -3.7081552 -3.2272117 -0.35478097 3.1736104 -0.9879003 -3.3914433 1.3161495 2.87287 3.1742373 3.5906916 2.4545653 -7.3183165 0.6568237 2.038005 -3.7560492 5.6193037 6.518795 -2.8324106 2.4727538 3.2793944 2.6461015 -4.1676784 2.7802742 6.6909914 -2.4265273 1.7414271 -1.038915 7.464649 1.5819991 -0.86616373 -0.68389094 -0.06710425 3.9391594 6.8343067 -6.3312545 -0.839955 5.1512823 -3.3312817 0.63190424 3.2776444 0.1845277 -7.614528 0.8205486 0.76419497 2.4238505 4.6771507 5.2059536 6.0323563 -2.2471762 -3.883939 1.7831298 -3.1660786 -2.4309752 2.7199326 -0.5828103 7.201267 -0.09035131 -2.0305376 0.9467716 1.2392318 6.6385727 2.4295342 -2.9519715 -2.8807697 0.1917385 8.109671 4.1006446 -0.46360618 -4.3748713 -2.200116 -0.7708136 -4.923792 0.9337508 3.3001788 0.65638244 1.4780598 -1.4185092 3.0277607 0.9981081 2.7576876 5.2759857 2.2787802 -2.3580523 0.6831616 3.0330787 2.607227 0.6745542 -2.0075843 -1.3996567 -2.4170709 0.31358817 4.1248465 2.050921 4.3425636 1.4487687 -1.3832153 0.3238057 3.465741 1.9900084 3.4146705 -0.527725 -0.3034501 0.24691997 -1.4237621 1.5746226 -0.64344996 1.974683 5.400953 -1.9612651 -3.1132824 -0.0036869273 0.08017289 2.9160645 -3.5013418 -1.5018718 -3.1958313 1.5839282 -3.044569 2.9236891 0.03481683 2.5393038 -1.3412635 0.92450243 1.6829362 -4.0122457 2.6127675 -1.4218299 -3.7910764 -3.1683512 -0.6024827 -0.42690864 1.2976054 -2.4820085 6.274831 1.3865687 -3.817164 -1.5239112 0.067807265 2.2509348 2.9368207 1.4258949 1.0759267 3.596146 0.42316702 -0.8532171 1.181796 -3.5563917 -1.5436984 2.504265 1.376452 -2.2636566 -0.23312387 -1.4834082 1.4218627 0.064660236 3.894835 -0.63243246 3.216416 -3.3955894 1.2985096 0.13248459 -2.0460362 -3.4258215 5.8397136 6.9735417 -1.0466061 -4.4747524 1.7816045 1.0682448 0.48183364 -0.49330422 -1.7898515 1.9462101 5.951409 -2.2670908 -1.0217831 0.071281865 4.0776877 1.6121104 2.110286 -2.3903391 4.832901 -5.2165565 -0.786827 -2.7773037 -4.213353 1.6407008 3.4481072 2.2948663	D-xylose 5-phosphate is a xylose phosphate that is D-xylose carrying a phosphate group at position 5. It has a role as a bacterial metabolite. It derives from an aldehydo-D-xylose.
5312785	2.0939016 3.5319166 1.9434559 -9.181529 2.7365177 -5.4791546 -1.7980058 7.9443865 -6.3267384 4.043061 4.6884027 -10.884652 0.25767064 -4.659842 -2.5803752 -5.398924 -2.7015293 7.162186 -10.196673 -1.0385176 -6.516026 -4.3853197 -0.40258324 -17.596933 -2.3217475 11.1025305 0.661652 9.8742895 -7.3474016 -5.8011827 1.1394229 -5.7306786 0.2697116 7.203144 7.5669518 7.3556437 -7.7802806 19.073309 -3.3014116 9.700429 -3.9208736 -11.800329 -0.28004402 -1.6014974 -12.786118 -0.21972886 -3.9631796 4.6495647 -0.8986978 8.70932 7.7072372 4.7774005 7.0337367 7.2496786 5.5129213 -9.664301 1.7647405 -1.7064555 2.0657384 -3.8797889 -2.8176694 -13.515826 1.0826248 15.060723 7.9001737 -0.075939 -1.9349183 -1.223258 3.3572123 -3.1217983 -0.21345365 -2.8324254 -4.243252 8.222037 -2.5537431 -0.7010046 -0.02204816 7.2824917 1.0880903 0.9537637 -8.658731 -3.4909275 0.40701917 7.927079 3.0133228 -0.02534166 3.906944 4.294696 14.371843 -7.2462335 2.9671464 9.099956 7.702639 -1.6116462 1.4512535 -2.6411867 1.2001678 -0.7660634 5.993135 10.615713 6.701005 6.4362993 -6.784693 -0.86286175 -11.321967 7.3149242 2.4734714 3.4638488 5.7716055 11.072911 -5.5314207 9.248994 -9.251071 -2.319145 1.9959044 -2.5086331 -0.85164833 4.650409 6.502464 13.152411 14.132402 6.0005608 -10.66572 -0.68874896 3.8653786 -17.0668 7.759398 12.248325 1.4804293 6.448471 14.009183 -9.890259 -4.1515837 4.3210363 8.149942 -3.0934331 6.904642 3.9037673 17.506914 -1.8877493 -9.819635 2.4922829 1.374606 6.603822 14.134286 -18.748337 -8.23858 14.352958 -10.420307 2.411717 5.6037455 -1.0112906 -7.4997077 3.6751463 -7.7519126 6.0346894 8.532471 13.365908 18.692118 0.29148352 -12.390482 2.407889 -7.6642394 -9.241229 9.381765 2.0755148 7.8612633 12.255685 -4.966682 9.539113 5.134348 9.62775 -1.308231 0.42768565 -3.27666 -1.2776493 17.110657 6.1046476 -16.690226 -16.534988 1.5795038 0.69636995 -6.3053236 1.8414172 9.184041 6.3854165 -2.4376857 0.5237789 6.8516784 11.749077 4.175611 15.508727 -4.588133 -0.094002336 -1.9834311 2.873138 0.7336009 9.437977 7.5191903 1.761549 -10.31079 -1.4009522 4.7626147 5.469755 2.0519013 -11.816652 1.293206 0.5242958 -0.14322084 0.56625605 -4.905281 -0.48509613 6.7268295 -12.804631 1.2561513 -2.80051 -10.850257 -1.7768513 11.650691 -5.28036 -4.6406345 7.3169584 -7.0336685 6.5025353 -22.882303 2.347464 -6.131256 1.3002012 -8.468013 10.138874 -1.1033047 2.022557 -8.147302 -4.6800237 -0.53178746 0.68665874 14.284078 1.6389225 -5.234553 2.6982243 -1.4881299 -5.5651407 3.3316686 -2.940454 4.416413 4.4509916 4.0029984 -3.8364093 -5.477542 9.078255 8.197671 -2.1760097 -2.2387602 3.1293619 1.6029834 -4.0291653 7.5344286 -10.879238 -9.757289 -6.147241 0.7318855 -8.407615 -0.107740015 -5.0317497 6.4486485 -0.913586 1.7073752 -9.858476 9.3546095 -4.2673798 -8.236717 -4.2025266 2.478321 3.7466586 0.5661189 14.800674 -6.1944666 -6.5446515 8.206246 -6.374954 -7.405569 -2.1664484 -3.2347703 -5.2386723 10.648032 3.7262242 1.7495607 0.4275156 8.666104 7.6497498 10.35027 2.3291671 6.774962 0.99336433 4.3041577 -9.425732 8.527342 -1.3647544 7.267405 7.4538226	26-hydroxyhexacosanoic acid is the omega-hydroxy fatty acid obtained by hydroxylation at position 26 of hexacosanoic acid. It has a role as a metabolite. It is an omega-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 26-hydroxyhexacosanoate.
193326	-0.10908742 6.157792 -5.747822 -2.5605102 2.6322896 -4.3433104 -8.448689 2.700547 -4.3681993 5.496765 5.5223413 -10.070753 0.70108086 1.2850637 0.53671575 -3.6558928 1.9848703 -1.8777018 -13.184924 2.3169034 -2.547909 -1.949279 -1.4341924 -4.864316 -1.7947973 1.4040459 -2.3245847 4.7492895 -0.9137925 -7.719846 0.99599963 0.8262733 0.5108092 8.724541 4.999363 1.8078022 -3.9406419 4.6389465 4.705328 -0.8267217 -3.0152342 0.4032181 -3.4215364 -3.528054 -5.805942 -0.9016567 1.0735857 -3.2605774 -0.65873337 3.6713789 2.5994606 -1.1198326 3.199938 3.8431635 2.1253488 0.3357913 -0.5782487 -4.043767 -4.845516 -4.2821894 -0.6916718 -1.6065289 3.73635 5.049725 -3.7347088 2.1022148 1.9771967 2.6626542 -3.3301177 3.869165 2.2040198 0.8705231 -8.699274 -0.81127024 -3.1339304 0.5306562 -1.1441385 2.770225 6.033282 7.125112 -2.4039626 -3.6926374 -3.4510274 5.5098977 0.65467834 -0.027891323 1.2868868 3.1512647 4.815012 -2.5381997 -2.7395742 0.00067310035 -2.2768543 0.50982046 -1.6779754 0.73281705 -0.40411058 -2.8683805 1.6171063 1.273251 2.8348072 -1.9733498 -4.800349 0.03973677 1.0780128 0.13072205 4.4262185 -0.044589218 -1.6418848 3.3783994 -4.8491178 -0.09188187 -6.188907 -4.126283 6.466704 -2.447885 3.8844197 4.452373 1.3371356 5.5321417 4.632743 -3.4491417 -4.7809343 -0.047076926 2.9219708 -3.8955405 10.173701 5.3256035 0.13104238 4.383279 7.3129134 -1.6740792 -7.246013 7.2033367 6.759219 -0.3419174 -0.047582306 -0.02723296 7.2857447 3.029812 -1.4439158 -3.5914662 -1.125246 1.7078502 4.4369183 -4.1102934 -3.790168 7.0142035 -8.715951 0.6261643 4.5608487 -0.37396765 -6.37464 0.4575064 -1.3559445 -1.5977527 6.4009147 2.0949793 3.3257194 -5.0757256 -3.378888 -2.2398324 -5.621586 -3.011885 4.169307 -5.704455 11.337889 6.0267644 -1.7627189 0.03630036 -0.81661093 0.27821028 5.683944 0.4262335 2.8420792 -2.856206 4.18736 0.8336472 -3.385843 -3.5994794 2.0336254 -1.9195178 -2.0708377 -2.7319431 6.0323086 0.44535488 -3.7687643 1.9559953 1.7765151 0.2487014 9.731549 2.5456934 -1.2518576 0.55409837 -3.8664083 -0.5769658 0.56873035 -2.0490742 1.2850924 -1.310149 1.0605056 -6.3640723 0.91182154 2.7689333 0.52561533 0.036170393 1.6025376 0.5013375 5.0571265 2.508699 -3.7737763 7.4622755 6.142445 2.2195833 4.964742 4.3145595 -0.48562697 3.3354514 -0.6366474 0.24218588 0.045136917 -9.616434 -4.146798 2.2148793 -7.545224 0.7901379 1.851812 -8.985633 -1.1055415 -1.5978161 -0.07067002 3.879495 -3.2946243 -2.2972634 0.1251084 6.6060047 3.767167 -2.1621614 1.706476 0.6412316 1.9582192 -2.6185243 -1.091322 1.8023604 -2.8814971 -2.6001363 4.6417756 0.6856663 -0.1612181 1.6513469 4.2276783 -0.89593524 1.2823515 4.076831 -0.3923667 3.2133687 3.295027 -5.4611206 1.3455514 -5.2817254 1.922749 -2.8079634 -2.931093 1.8138801 0.76994145 2.3466246 -0.07025501 4.0057135 2.135514 3.6481757 -2.8462987 0.24042758 4.620734 3.4374907 6.1050596 -4.0766163 1.7395083 1.1480865 0.5177849 -0.8162519 -3.2704399 -5.4079156 0.6200688 0.90486705 1.4814162 -0.8367448 4.8343596 -2.451509 -1.1055895 -4.2818437 3.0568027 -1.3480328 2.498163 -3.113272 2.211159 -6.443985 3.4275494 5.602638 0.24578017 1.7946604	5-(N-methyl-N-propyl)amiloride is a member of the class of pyrazines that is amiloride in which the primary amino group adjacent to the chloro substiuent has been substituted by a methyl group and a propyl group. It has a role as a sodium channel blocker. It is a member of pyrazines, a member of guanidines, an organochlorine compound, a tertiary amino compound and a primary amino compound. It derives from an amiloride.
11460189	0.7181567 2.7707415 -2.9505591 -3.3459716 -4.790761 -4.217576 -2.796333 -0.9324125 -0.2664012 3.9097934 3.066399 -4.3626137 0.80868614 5.7686644 0.6414832 -0.6264138 4.570584 -1.8412215 -7.430873 3.0533235 -3.059655 -4.602528 -3.638835 -4.554417 -4.6225853 -1.7056501 1.54412 11.566101 -1.1244279 -3.0847878 1.019691 -0.7983635 -0.4943146 5.320119 7.978136 2.0056577 -1.274101 3.0094478 -2.1997428 0.2960789 -0.11727086 2.2628927 1.9115292 -2.5041366 -2.8419836 -2.9500468 1.596453 -1.1994389 0.3397264 5.130645 5.420691 -2.7961693 3.7775834 2.4008284 3.0686426 0.81392765 -0.6962414 -0.42666906 -2.1953278 -3.0809653 0.79887515 -4.1169825 -0.1446662 8.23513 -2.8591146 1.0943437 3.5451908 2.2186759 3.2517917 -1.6320286 -0.17877463 4.3852654 -6.3878093 -0.20663004 0.07164906 -2.6606743 -6.66257 5.799451 3.5948822 2.9387558 -4.9127345 -0.8871584 -1.2298511 4.674264 2.7702334 -4.350084 1.1318202 -2.9259956 9.32657 -3.9620872 -1.2384535 1.1082113 1.6071992 2.6032054 -2.9461994 2.19646 1.2448372 0.57641953 0.04999529 -2.226921 2.7706666 -3.9372861 -5.563608 -1.7591186 1.7612702 2.0565243 -3.7477512 -3.8583581 -1.8859221 5.371579 -3.8469586 -1.3232524 -3.9888024 -0.29496145 1.7151805 -4.0121007 -0.33855432 3.6958985 3.8884838 5.126934 2.5734954 2.1049294 1.1298001 -0.05560507 2.8050332 -9.879997 8.709251 5.236017 -3.046728 5.1454973 6.4830923 0.20782581 -8.752495 5.0595946 6.0191426 0.44125402 1.9435763 3.776767 9.060083 6.316804 -3.8860707 -1.1007154 -3.5280795 3.9741142 3.4468932 -9.44705 -2.438648 3.6351337 -5.5366397 -0.26881623 -2.8362951 -1.1423542 -7.492515 3.6518953 2.2959402 -2.3849797 3.4605951 3.8069012 6.37381 -4.1348295 -8.645241 1.8608651 -2.8392613 -4.9111547 -1.8644549 -3.0195012 5.6936836 5.323178 -6.4680204 -0.46859092 0.19220838 5.9717317 1.5855075 3.1494794 -2.9292686 -3.5941043 3.6863885 7.8620033 -3.0433042 -2.4998434 0.89564806 2.3206897 -4.33716 0.5953254 3.353844 -0.2662452 -3.4281764 1.8368639 1.3408093 3.276721 2.5245104 5.4475665 3.5263245 -2.6924615 1.1708008 0.18450917 4.7705674 0.68696845 1.6880908 3.2558842 0.29971993 -0.093189284 2.0944846 5.6115885 0.8770572 1.1293882 2.6063461 -0.3107785 1.9729387 3.1642718 -0.49964848 -1.2402346 -1.3698446 -3.8279333 0.99257934 1.6980696 -0.037966505 -1.2838345 0.6759862 -0.4076432 0.54335725 1.0067205 -3.4304996 2.2387588 -5.3963747 0.10141002 -1.4797411 1.4402138 -2.6369038 1.9764506 2.2415283 2.0010023 -0.40337783 -3.1367314 2.6620224 1.9809716 1.2948781 -1.4828653 -2.674307 -4.1623197 -2.8843703 1.1110172 -0.6145046 -0.4790439 -1.4420097 -0.031441316 0.6474499 1.3061492 -2.9517934 -1.2853849 2.5350533 0.27593976 -0.096398644 1.9113742 -0.1937051 1.2291164 3.559869 -3.0328827 -0.07713879 1.158948 -2.8541572 -2.7677195 -4.170426 -0.054895252 -2.5584872 1.4002192 0.7564743 1.1597168 2.6975133 -0.424413 -1.4111817 -3.956583 -0.038661636 3.6362433 3.966863 -0.93591434 0.48930603 -0.06346233 0.7978524 -2.3822987 -9.345264 2.0370193 -3.0106013 2.373279 2.8037908 -3.504117 -2.7176385 -0.9722478 4.7895417 2.7640858 3.3359535 -0.36859247 6.839112 -2.0739124 -1.7165039 -8.097585 0.96008044 -0.6193435 -0.26325154 4.065799	(2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and acetyl groups, respectively. It has a role as an angiogenesis inhibitor. It derives from a fumagalone.
54177449	-1.3514917 2.228451 0.70158213 -5.1154156 -0.35570014 -6.671159 0.21993169 1.0457247 -2.2090092 1.2872303 3.156225 -4.6441264 0.6995291 -1.1388594 0.087407164 -2.2031271 -0.072623104 -2.654716 -5.289118 3.4192708 -5.0452814 -4.3884463 -2.9008224 -5.934197 -2.6224642 1.7114348 3.6267138 4.5118446 -2.573688 -5.9261694 -0.07587065 -2.8099782 0.1740549 6.488042 3.457426 4.015891 -2.2480836 3.7044334 1.0605899 6.181213 -0.26013428 0.22494124 -0.62310314 0.61989033 -6.2643237 -1.0175987 1.0069932 1.8246328 -1.1828804 5.100648 4.251569 0.5005245 1.2456074 4.011517 5.8549995 -0.99406385 3.113891 2.3766134 -0.26508886 -1.824365 -0.64261943 -3.7902875 5.0361347 5.286018 -5.4346566 3.1412637 3.2039015 2.2013538 -0.5143914 0.522347 0.7312461 3.710215 -6.3640814 -0.20828082 -3.2164195 -0.7377234 -5.113303 -1.6510773 0.35222977 3.0344043 -6.8059487 -1.9879682 -2.5984793 4.9447055 3.6486685 -4.038345 -1.5002236 2.6370883 3.4382763 0.8385792 -1.4066954 1.6804394 -0.11127314 5.0489674 -0.7012277 0.5906149 0.88059187 -0.98440635 -1.8381016 1.2439468 1.5603739 1.9854745 -2.0186992 -2.0058541 -0.86125696 -2.314085 -3.240563 0.36548626 -1.0503576 5.6553693 -4.2569056 -3.222344 -5.254351 0.90143454 -0.45194328 -2.9730625 1.352309 4.462205 2.3681962 4.5404277 1.4175944 1.4098893 -1.3185443 -1.2010423 3.0973926 -5.047612 8.78537 6.3458543 -1.9462469 2.4461963 6.0937214 1.8682202 -6.032111 6.959372 3.2098346 -1.1569504 -2.353366 -0.023989841 9.992645 1.4713051 -1.1915351 -2.186624 0.82962227 5.177175 7.110414 -7.2913823 -1.4290904 4.048361 -4.683225 -0.08779898 -0.4535106 -0.3967788 -3.9697828 3.1000307 0.0068270713 -1.7453471 3.0713265 2.5570047 6.2007704 -3.096854 -8.377732 0.64975524 -2.4195397 -4.956043 0.9865122 -3.8997161 6.7572026 4.604481 -5.1350985 0.80455506 -1.0177536 4.4588776 1.1076311 2.1152828 -0.56362844 -3.332583 9.446527 8.26448 -7.150597 -8.750926 3.9511929 -1.6899064 -2.8780735 3.4558556 3.827869 2.6482592 -3.448188 0.11711097 2.867792 4.095437 5.342022 4.3518753 1.9444516 -3.9995623 -1.1802633 0.30571783 1.8518246 1.6316545 2.4976761 -1.2060094 -3.743469 -2.4255292 1.162815 4.7794485 -2.510255 -1.478354 4.1496315 2.1595402 3.1101665 2.2405212 -0.24272275 -0.46394953 0.3799212 -1.3405704 2.7929933 3.5766494 -5.336295 -0.18664262 3.2218034 0.81017065 -0.14086413 3.540258 -3.8498716 2.7378092 -7.0413637 1.0882549 -1.7909968 2.92338 -4.4043746 3.9574301 1.0763909 1.9187542 -6.425128 -2.5965831 2.216908 2.1151807 2.6477308 -0.19710995 -1.7377113 0.8132498 3.0191214 2.4447098 1.1072152 -1.8333771 1.2330654 -2.8951812 1.0034235 -1.754615 -3.9107528 1.122568 5.176138 1.7785792 -0.16986999 2.7861948 -2.1308756 -0.47704276 5.5284953 -2.7166739 1.1978452 0.035184942 1.9052516 -3.9889815 -3.3087006 -1.6479509 0.8606824 1.6709025 3.6022723 2.6806839 5.9332023 -2.9081502 -0.81739306 -1.3414586 3.667032 5.19437 5.0534744 -1.2867286 -0.672375 0.3709873 -1.2222443 -1.5099921 -4.439432 0.9680903 0.11590356 3.021644 4.8983374 0.2881227 0.70296556 0.96282166 3.0563931 -0.3025086 8.784522 -1.1647086 4.3584976 -3.7793267 -1.9183604 -5.6948376 -0.7235043 0.10554108 4.2119803 1.036066	N-acetyl-L-methionyl-L-alanine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-alanine. It is an acetamide and a dipeptide.
101659112	1.1830367 7.0234933 -4.363504 -2.7330995 -0.6936529 -2.8702378 -8.827012 1.9391131 -2.2361722 1.2995497 7.249879 -8.35491 -0.97773194 9.625778 -0.8033872 -0.77032876 7.773097 1.3208059 -9.257971 7.316139 -5.1803308 1.1324112 -4.854407 -5.84647 -2.2014544 -0.49076906 0.6235373 8.085049 -2.3422606 -4.492572 -0.8912513 -0.57693636 2.5767584 8.93671 1.8137039 2.6153588 2.7834055 2.3521254 1.0328664 -1.377096 -3.4931316 0.3055036 3.900621 -2.1257153 -3.496635 -1.0524136 6.6099524 -6.9555235 -0.9779792 -0.7854006 6.7633557 0.1048767 2.738312 2.942593 -1.7712243 2.5732145 -1.9444982 -3.7887657 -5.504341 -3.4808915 1.9334978 -1.7024896 -1.403659 6.192244 -2.2668726 1.3453388 -0.3283575 3.7859917 -0.7658674 4.1260915 0.819332 2.348436 -0.92755127 -1.729877 -1.8197421 -2.28525 -1.164946 7.5797973 10.160916 7.347493 -1.0716172 -5.194595 -0.25029135 5.511536 2.1721954 -3.787249 0.2914777 0.8161572 11.910598 -6.014372 -3.721479 -3.9580207 0.21210077 2.6861067 -3.6823435 5.514611 -0.6973408 -1.7139703 -4.057246 3.2325542 1.0542837 -4.9695163 -6.25476 0.16480201 0.8974161 1.9574659 0.71546227 -2.528326 -2.9019835 7.7867684 -2.1983347 -2.3046284 -2.1285727 -1.7571667 4.615005 -3.6213288 -0.5765014 1.3813957 3.0087235 5.0748663 2.5193253 -4.327762 -5.817072 -0.5989052 5.2002754 -5.694659 10.1668215 4.1514897 1.6292067 5.9938197 5.6460953 -1.5922502 -12.243972 8.070229 10.834271 2.475364 2.6795638 0.7509031 4.1651454 6.9384375 -0.9328859 -0.014145657 1.935051 3.3632703 7.640691 -4.6518483 -6.923148 8.623374 -4.5682645 1.5715292 4.392962 -2.3142507 -7.045124 0.960767 -2.555148 -1.2808462 4.214764 3.1332438 1.7404114 -5.397828 -4.1244693 -2.5577588 -11.158804 -2.539773 0.07522595 -9.213582 13.790748 5.6751404 -5.0017776 -2.298229 -2.7876613 -2.4035072 9.060126 -1.6778473 4.1791544 -2.5211692 3.4543185 1.6311815 -3.4707959 3.4442205 6.188338 0.9311882 -2.3130815 -1.4424344 5.7299824 -1.1467801 -5.767824 4.313234 -0.2991334 1.985089 9.913406 0.023654036 2.499762 -4.412734 -4.8393235 -0.7137943 1.007963 -3.427298 0.42683536 1.1954306 5.3009877 -4.8272715 1.3668662 1.8189346 0.6879718 3.9034622 1.4816303 -3.408234 4.612622 4.3285794 -0.8587377 5.3427377 3.6261835 4.9193807 7.3121448 2.2486088 -2.0403993 0.3725631 -4.678869 1.307273 6.1979036 -9.33973 -5.6458416 -4.7458725 -7.5038695 -1.9318751 3.7485402 -7.010484 0.75433016 -2.9748638 3.5406444 7.004768 1.6947879 -2.260357 -0.58739626 3.971079 -0.22894299 2.235111 1.3036047 0.16962753 1.2109263 -9.078569 -6.2862473 1.892192 -4.870381 -2.3419704 7.470525 2.5416193 -6.86311 0.21373375 6.876992 6.0741744 8.406339 -2.150044 -5.6824093 1.0085979 4.840566 -4.861078 0.87352693 -8.049992 -1.0448223 -2.10081 -6.6774836 3.9804204 -6.440069 -2.1539345 -0.8765596 0.008437347 4.1395726 4.0756254 2.9891982 -2.5181806 2.8752923 9.475347 11.693228 -6.5113244 0.39027512 0.48430878 -4.3178835 -4.8079715 -10.148057 -4.5946536 -8.091364 4.4301553 3.849251 -1.3418797 1.6553123 -2.5290253 2.0702362 -0.7571707 3.6931186 0.36788994 8.323942 -4.9051933 3.9027045 -5.858765 1.76231 3.1834362 0.13815156 3.4774814	Methyl {[2-chloro-4-fluoro-5-(1-oxo-3-sulfanylidenetetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl)phenyl]sulfanyl}acetate is a triazolopyridazine that is tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine which is substituted at positions 1, 3, and 4 by oxo, sulfanyl and 4-chloro-2-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanyl]phenyl groups, respectively. The active metabolite of the proherbicide fluthiacet-methyl. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It is an aryl sulfide, a member of monochlorobenzenes, a member of monofluorobenzenes, a triazolopyridazine, a methyl ester and a thiocarbonyl compound.
9802841	-3.383451 7.547646 -6.0124035 -1.7192229 2.114312 -5.3596206 -12.783926 1.5223656 -2.4932156 2.9380429 9.932562 -8.9318075 -1.3161843 11.95054 0.7534063 -0.14044623 6.7925725 -1.7846265 -17.130226 8.566409 -10.075224 -1.4090965 2.0005622 -7.0977435 -3.6552484 -1.0892324 -1.0836889 8.402193 1.3488563 -5.132265 -2.9565442 0.67818487 8.020994 8.466753 -1.2153313 5.518915 8.753548 3.2486026 1.2579107 -2.1152544 -3.4346259 0.4548489 0.026204377 -5.7778735 -5.6523023 -4.6770344 9.908692 -8.619211 0.3918562 0.9464425 7.36412 2.7627883 7.525375 3.5594373 0.33399865 3.798669 -4.6182237 -8.595014 -7.206398 -3.0217805 2.2049496 0.63248014 1.1900401 2.7290013 -2.8507528 1.73063 2.478229 3.6171932 1.0120351 5.115569 -0.40404817 4.9530306 -1.9507543 -0.045496285 -3.8554766 -2.2584167 -3.0148778 6.1369786 13.724388 6.8148365 4.1794047 -6.559014 0.42409694 1.1905769 0.26544154 -3.8666725 0.82171416 1.1123346 12.222365 -2.4185429 -5.630905 -9.944979 2.760778 2.163188 0.93452656 4.038765 1.9449204 -0.8385047 -6.9186473 2.8033454 1.5387026 -3.6919339 -5.704577 -2.847394 2.6276574 2.9840477 1.470494 -0.31114018 1.1274096 6.2203627 -4.923374 -3.279819 -3.8724203 -3.903087 3.8574827 -4.475136 1.0643187 2.9478676 0.6977299 4.171744 5.6511316 -7.1716046 -8.900686 -3.5754197 4.716773 -5.7300496 10.189294 7.341661 0.21988377 5.1296916 6.2506876 -3.1703491 -14.557948 8.422245 10.474147 5.2642217 0.16931967 -5.5558424 4.461376 6.4435735 -0.8346338 0.7917899 1.9451253 6.654947 12.378279 -13.159406 -6.3947577 8.428828 -9.388545 1.7915409 7.7594757 -6.42978 -10.822308 4.619226 -2.4633598 -0.38659638 8.355316 3.4972808 -0.71548855 -7.343283 -0.21795121 -2.5615997 -8.671106 -0.78754836 2.4600525 -8.785437 16.577356 4.2750645 -5.8885818 -3.9465535 -2.836283 -2.7803595 13.296199 -2.814779 9.192796 -6.9849668 7.5419745 -1.3746718 -3.5917103 2.659176 10.094514 0.9851878 -2.4018419 -4.391359 9.328042 0.059369326 -11.451691 4.3410125 1.0498587 1.4973288 13.7934475 -0.29556507 -0.70900214 -6.9263268 -5.4079537 -1.55972 2.5001955 -5.2910514 -1.8248614 1.149937 4.5231037 -7.5131006 3.0990467 3.058843 0.1625206 3.1091554 -2.6864424 -4.782596 9.255483 2.9406977 -4.6328278 9.791155 4.6316113 6.440771 8.749349 4.4007735 -4.695674 5.430987 -6.2999163 -2.0566719 7.560322 -14.059667 -7.997634 -5.1040945 -9.102856 -1.4584962 6.1992593 -6.8358974 3.5727785 -4.2345862 5.98229 14.469221 2.0241652 -2.1684892 -2.660942 3.7950146 -2.219626 3.9981706 0.7416873 1.2729146 1.7135924 -8.409571 -4.2195272 5.9512773 -1.979305 -2.5597444 8.205845 3.467136 -9.287173 0.94505954 2.9260144 9.413713 10.707448 -1.6017109 -9.4004755 -0.02922456 3.2876403 -7.034717 2.6090167 -7.631867 -2.2264636 -0.14310792 -7.5539985 5.2391167 -8.824752 -4.230207 -2.9662979 0.019511264 1.3961143 4.556806 4.693444 -2.940611 3.8227832 9.043143 16.80905 -9.170091 4.5379825 5.18788 -2.6955957 -2.2399676 -11.737287 -6.639436 -8.862394 7.3751426 4.5024467 -2.6164 2.2647114 -4.3316693 1.4804261 0.23033762 3.966109 2.6186473 8.69272 -8.049368 5.1081405 -5.43926 1.6370313 8.276424 1.3751509 4.25743	SCH-351591 is an aromatic amide resulting from the formal condensation of the carboxy group of 8-methoxy-2-(trifluoromethyl)quinoline-5-carboxylic acid with the primary amino group of 3,5-dichloropyridin-4-amine 1-oxide. It is a potent inhibitor of phosphodiesterase IV (PDE4). It has a role as a phosphodiesterase IV inhibitor. It is a member of pyridine N-oxides, a chloropyridine, a monocarboxylic acid amide, a member of quinolines, an aromatic ether, an aromatic amide and an organofluorine compound.
92136200	-1.1448941 4.0476217 -1.0801239 -5.311385 0.7591378 -7.690904 -4.3520226 4.5883546 -4.858843 2.2367923 4.3597445 -5.6029677 1.3442986 0.6759583 0.8393973 -4.0436053 0.32660618 0.18423718 -7.118564 3.6091552 -6.620986 -3.3683927 -0.86082065 -6.3523707 1.0233066 1.2884002 0.4859864 4.6635923 -3.2296107 -6.6506205 -2.2440228 -3.5651903 2.6745648 3.9966822 -0.094662614 4.1084228 1.4186864 3.7318614 0.48693937 5.2643127 -3.3745825 1.4356768 1.5125806 -2.8749447 -4.7074842 -0.51477194 4.714857 -1.786507 -3.3628879 3.0905216 6.545028 1.0766972 2.5833929 3.4652095 -0.023111671 -1.2977927 -0.40543157 -3.2792146 -3.7240527 -0.30361557 -0.32608703 -1.08474 1.8803189 1.7518939 -2.9446135 3.2077727 1.1338079 0.40372333 -0.7506422 1.5439365 1.4407794 4.424349 -4.0676355 0.558112 -4.3766093 -0.22560233 -3.4205422 2.3368564 3.1513598 6.447881 -1.2640929 -4.3941417 -0.42321837 0.8381051 0.43294242 -1.7719421 0.6501175 1.143585 4.604855 -0.7789878 -1.9801011 -3.2970898 -1.962411 3.0440695 0.2253119 1.7107941 0.66182446 -0.87626636 -6.102042 1.0467463 -1.3515743 -1.1604552 -3.4449847 -3.0639718 -0.25712448 -0.8333704 -0.20281354 -4.854532 1.2931448 2.201164 -4.131752 -3.684927 -5.293294 -0.5901233 4.4209375 -2.41431 4.400852 1.3889351 1.3336856 5.6397324 2.307822 -2.3607488 -4.73902 -1.6295607 6.150973 -5.519591 4.650516 7.547211 0.041437097 0.3415646 6.9673285 0.28399453 -5.702618 1.6891916 5.3177085 1.6556315 -3.3442168 -4.6164603 4.491768 2.4346945 -1.0571643 -0.9164603 0.83122647 5.0028763 9.348414 -6.8732715 -1.669711 2.7511497 -5.476206 1.5666784 7.562999 -3.9086034 -9.257694 1.576194 -1.4616234 -0.04630786 4.0136065 0.7871111 2.1315746 -5.703583 -3.7834272 -0.80296195 -3.6697989 -4.0401907 4.6992135 -5.3088913 8.528333 3.461659 -3.559825 -2.1042032 -1.340469 -0.5101556 3.9615183 -0.2678193 3.3198838 -3.9951687 6.812519 1.7497787 -6.7622724 -4.6695156 8.8128195 -0.9410942 -5.2329497 0.9143176 4.8012786 2.3017278 -6.3182955 1.9926115 -1.0605799 2.6353238 8.183355 0.7262502 -0.14429086 -3.0936654 -6.049252 -1.0619485 3.333918 2.0520828 -0.6544656 -2.8951883 -2.175363 -8.272751 2.4993136 3.3352954 -0.0896552 0.28138983 2.524399 -0.26718593 6.1350045 3.9324872 -0.6484408 5.4652324 0.51120096 0.7660844 4.8413506 1.1496307 -4.9310904 1.2951887 1.0711689 -1.1000493 2.0682268 -3.6286924 -7.1244593 -1.0912285 -8.410239 1.5425986 3.4398339 -0.628659 -2.1367598 -0.42497084 0.44568032 7.8481255 -1.5619552 -4.095251 -0.80458 0.8719814 0.9671544 -0.24616691 2.0409856 -1.2565194 2.270867 -2.5746763 -2.6086855 -1.138172 0.082727246 -2.9313056 2.1674774 0.10962432 -5.0384994 2.8590431 4.3035955 5.5468664 2.533423 0.17388983 -4.828098 1.2502172 6.073319 -3.493786 1.2013541 -5.155637 -0.23355742 -4.1432114 -2.6109872 2.7336526 -3.0541923 0.46212834 -0.6117904 1.9147677 3.1658869 1.1894733 -0.19600587 -0.5231091 4.241626 7.537618 8.474873 -3.210228 2.476931 4.1412663 -0.4735312 -0.73818517 -7.2576103 -5.3714776 -2.8154197 4.5824146 4.982205 -2.1225843 3.70053 -1.0656681 4.587131 -1.7297637 6.3917446 0.73845685 5.584353 -2.5935137 0.61735797 -5.2845335 1.4965454 0.9511303 2.920876 3.936031	N-(alpha-L-glutamyl)-2-naphthylamine(1-) is a gamma-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-glutamyl)-2-naphthylamine.
3077216	2.350298 12.212291 -4.9470453 1.3139768 6.4004884 -2.1994293 -24.30478 -2.308672 -9.812681 16.30142 20.387112 -5.704413 -14.192546 23.438656 -15.097487 4.9470377 26.93733 -7.43989 -22.404728 15.055453 -37.633953 1.4787793 2.9711905 -18.077484 -21.465364 1.1613137 5.8010435 17.904877 10.053332 1.1804963 -9.515253 11.668356 9.346295 22.619913 3.5625992 1.348285 31.11446 12.926617 -12.070192 -4.6685524 -14.877949 -13.814741 1.8923974 -4.864074 -23.106756 -8.163943 11.316798 -14.381908 2.2846162 -5.3275394 15.763136 19.391266 17.218052 -7.5049114 -0.983974 14.418438 7.8318796 -11.329683 -10.185802 -13.274538 22.759583 -7.5298824 5.061012 11.574413 7.523768 2.0682268 9.978596 1.2919111 18.298405 1.4315726 -12.132729 8.24625 -1.7693555 7.2770257 -7.4042597 -8.82278 8.467897 13.907053 24.32416 -12.029072 11.029561 -6.8377576 -2.52187 3.9953713 15.625022 -18.04678 11.109541 7.9204917 34.669918 -1.1928977 -20.35483 -23.956005 10.578622 -2.9273663 -12.118427 5.6015787 12.148025 -6.2564507 -1.933867 20.599913 19.181252 0.9595102 5.891795 -4.8473754 -16.620039 20.510565 -0.4350938 20.285995 6.64963 22.03702 -19.64158 6.115473 2.143056 -6.2384925 -7.673445 -13.538789 -28.855457 2.138483 8.843693 5.683129 21.583185 -11.475004 -20.950031 -6.2825384 -3.7275128 -22.620453 27.409714 24.458025 1.6530287 23.30504 12.270664 -18.017714 -32.37503 22.70435 20.743376 12.19459 10.31105 -5.61369 8.467115 -0.9193125 -3.1919575 11.825289 19.353676 29.869345 22.590698 -34.914883 -18.382364 28.68696 -18.431799 5.978063 -3.5462325 -19.73915 2.2857945 19.552921 -10.832001 -4.546628 12.65921 25.573997 12.580566 -0.36968365 -1.5418265 -3.5571885 -15.5803175 -3.7606406 -16.0412 -7.8388424 28.325848 0.6640824 -10.653242 -4.086759 -5.171314 4.780231 23.003895 -1.6613672 21.75167 -21.651987 29.785683 5.586343 -10.614358 6.285753 22.768984 11.410265 -3.0382001 -5.995309 26.29987 8.564351 -16.656334 2.692069 19.017607 16.041512 34.986576 16.450062 3.5740938 -25.51363 1.7304567 1.0189222 7.440148 -3.4135072 -6.435363 21.840225 4.284935 11.357636 4.9342675 7.887517 1.1655122 4.269101 -10.896304 -13.151284 7.847289 9.858378 -7.9732337 3.6300294 1.9995937 7.702676 19.35942 9.405349 -11.810371 3.6556473 -20.495287 -1.3780775 14.669584 -10.986318 -14.5081625 -20.8353 -19.389933 -12.339883 -7.7955885 1.8997844 5.2677226 5.375807 10.076227 29.940794 6.4556437 -5.583664 3.966974 14.847576 -2.525666 15.765906 0.7996536 -7.9056306 4.7825513 -3.44647 -8.075962 20.248983 1.0111679 2.538599 17.060257 9.437901 -26.79142 -1.4255289 12.575626 22.173304 30.27977 2.0141404 -22.634857 7.6139216 9.497387 -23.831135 -2.88059 -10.246942 -9.410222 5.753031 -6.6046257 -0.88064027 -5.529595 -16.964314 3.6718323 -9.33169 9.967001 -0.1466489 1.376158 -0.15181565 17.292408 1.4324942 40.705753 -3.6836119 -6.6173277 -7.0075436 -9.660687 -11.519519 -27.764795 5.075463 -30.926098 6.979369 13.555636 -2.5332797 -15.461669 -25.146788 -3.3158274 14.849887 19.256609 8.635709 22.363335 -7.302839 11.449866 -30.645008 -0.5304217 28.445984 8.999258 11.916338	11-(perfluorooctyl)undecyl dimorpholinophosphinate is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
75606	-0.9392067 1.0812407 -0.8222224 -1.317271 -0.29685724 -2.4636748 -0.1270512 1.7557714 -1.7055303 1.3176696 1.6921902 -1.557229 0.4008579 -0.25986078 0.044426277 -1.3885674 1.4673636 -0.37106776 -3.2334864 1.7440114 -1.5573577 -2.3576884 -1.0386741 -2.0805297 -1.0823549 0.35395297 1.6655886 1.492185 -0.76107204 -2.4227676 -0.46993127 -0.79419696 0.6686873 2.3451471 2.0498254 3.2803633 0.5989276 2.164365 0.61123055 2.6101577 -1.3885703 -0.3977216 -0.06006489 0.19675973 -2.3791146 0.8784305 0.93906677 -0.09462857 -0.63982964 1.893246 1.8493454 0.70733875 1.3341161 1.3450358 1.1844747 0.18229741 -0.09458806 0.40086126 -0.64122117 -0.75957155 0.79365706 -0.6160717 1.731957 1.5111539 -2.0713344 1.7495306 1.2096312 1.2865202 0.98361504 -1.1563666 1.5147527 1.6012167 -1.9589138 0.40207985 -1.2007318 -0.3294957 -1.8148729 0.48356646 0.49625885 1.8002188 -2.212385 -2.363686 -0.37141892 1.822569 0.9272762 -1.5704094 -1.6280894 0.45888367 0.8065624 -0.256586 -0.8691062 0.79748905 0.5381001 1.8432075 -0.12321745 -0.28144008 0.21923207 -1.2203302 -0.6131064 -0.53228533 1.1067364 -0.26493362 -1.8622637 -1.3837521 -0.3424726 -0.5688435 -1.3696989 -0.3266262 0.37092492 0.48792052 -1.9353812 -0.568282 -1.9947273 -0.7342184 -0.1552174 -1.2613194 0.5431074 1.8681864 -0.075057074 1.9154818 1.241973 0.12561509 -0.55001223 -1.0259733 0.6625267 -2.0183012 2.783119 1.3774501 -1.5071666 0.20670168 1.6164765 0.5873662 -1.7277274 1.6665337 1.386536 -0.46366125 -0.040420376 -0.99174607 4.293076 1.2921369 0.27203968 -0.8567529 0.38581505 2.2247694 2.3259637 -2.6414194 -1.2860136 2.387594 -1.9441533 -0.33155784 1.2840084 -0.5955651 -2.1109757 0.38519776 0.19744569 -0.09247193 2.6014297 0.7746882 2.3031876 -1.0762767 -3.644471 0.87815523 -0.8661643 -0.69607866 1.1660622 -1.5323975 2.7639463 1.6858312 -1.8465734 -0.61813855 -0.27166694 1.2638911 1.6434301 0.14735885 0.018923014 -0.4155374 2.9129014 1.7567296 -1.4810735 -1.8020583 1.2211803 -1.27061 -1.6483941 0.9709889 1.3090883 0.22053787 -1.2428169 -0.7349648 0.6320841 0.3854355 2.544815 1.2208062 1.0573674 -0.53523153 -0.8773125 0.9305547 1.8993776 0.64765793 1.0139136 -0.27190924 -2.3427687 -0.56054085 0.69318974 2.0324512 -0.76143247 -0.15054731 1.0533245 1.0592383 1.4105645 0.8900926 0.18457502 0.8840544 0.58134234 -1.5779041 1.5354426 -0.62020046 -1.1714759 -1.2815686 1.1421441 -0.48139375 -0.6510857 2.2137218 -1.9117714 1.6990511 -1.1879629 0.6160004 -0.8244478 1.32112 -2.039803 0.91665554 -0.8613447 -0.029803757 -1.7910085 -0.29682198 0.2038851 0.11812863 0.8249355 -0.8105501 -1.3890721 -0.35162008 0.042543806 0.018417567 -0.46096882 -0.009912178 0.8082898 -0.8525865 -0.6836573 0.19170514 -1.6708761 0.7276554 2.614653 0.70989746 -0.13817996 1.065919 -0.36727384 -0.9738482 2.4559088 -1.4610345 0.36368304 -0.39541382 0.30221376 -2.155321 -0.7139358 -1.1510711 -1.0959052 0.36918163 1.9643302 0.5339501 1.7044188 -0.35173905 -0.8230705 0.21591821 1.5936563 1.250904 0.6240052 0.36752772 -0.22682825 0.312661 -0.07815677 -0.02951403 -2.8282363 0.43461478 0.39956528 0.15604107 1.6295972 -0.7162763 0.33600914 0.047741607 1.7525023 0.1443371 2.418741 -1.7820132 1.7578403 -0.54932714 -0.92333806 -1.6059166 -0.38080817 0.030466676 1.9381588 1.1984674	N-formylglycine is an N-acylglycine resulting from the formal condensation of the amino group of glycine with formic acid. It is a N-formyl amino acid and a N-acylglycine.
5460212	1.2439383 14.343219 -0.43377966 -0.6288053 2.4088955 -21.06014 -0.2867478 7.8366714 8.447522 6.7803826 6.6198997 -11.860616 -5.220682 9.077594 3.6734269 -4.820752 6.121816 -4.57866 -28.634903 13.747692 -8.819191 -14.265066 -15.422694 -5.312096 -12.108155 2.3762608 0.027560348 7.3669643 -1.5097059 -9.599079 0.29074803 1.4523281 5.531642 8.771939 17.113298 2.0441825 -0.10207751 9.460552 2.9725611 -1.5748686 -12.708871 6.009403 -4.496215 -2.3435206 -10.108419 1.5160782 4.171486 0.5701213 -3.0112143 10.846887 11.871017 -2.7483408 8.276154 5.5673723 15.000872 -1.6289203 -5.212585 1.2205012 -8.554122 -6.030408 5.521448 -7.8160872 5.777206 9.309307 -7.1667614 3.5967932 3.5391674 4.3839135 1.6121384 -2.1452272 2.4813468 6.177106 -13.816583 5.451817 -0.2258116 -0.9006207 -14.523842 10.139576 0.46043915 6.580741 -5.8914967 -8.781245 -4.014479 4.653529 0.12915105 -2.1258316 11.318544 3.3710175 8.830322 -5.363994 -4.1859145 -1.9340739 2.493366 1.5989262 -3.989911 -1.7953162 11.764307 -1.8460807 1.9356127 -2.0840733 9.379783 2.9931514 -15.432541 -1.571459 6.359435 -1.6840487 4.6128197 -0.15175927 3.1314726 8.761695 -8.317922 1.1310703 -0.67424154 -1.596139 13.901346 -6.9388833 -1.895258 0.9649855 10.52231 8.643058 10.453501 -0.7698154 -18.37716 -0.84195995 6.395217 -15.438272 18.951977 11.046778 -6.5973816 11.170654 5.4754333 3.930896 -13.228903 16.087545 23.46093 1.2331994 9.68897 -2.5792243 17.056849 13.358715 -0.576135 -1.6585449 3.0633087 6.469884 21.876516 -9.901146 -7.5209208 19.897766 -15.619944 2.953231 13.74045 1.7137321 -16.611582 0.7618725 -1.9681163 6.856263 18.629866 12.463899 15.981166 -7.6250687 -14.164514 -0.22192028 -14.81616 -1.7786294 5.8661327 -9.105057 29.843857 6.8854513 -10.194643 -4.132358 5.7710366 8.2576685 12.690215 -4.6314287 -1.140127 -1.0512329 14.114542 6.987879 2.7847996 1.8181207 -5.5203967 -0.032821625 -7.437623 -2.7498658 7.0735865 -2.6071038 3.0795538 -7.8586435 0.67500806 -4.1431904 11.298888 5.9841814 4.04455 0.82852155 -2.8226442 8.814035 3.5110292 -2.8536665 -2.9382453 -0.44210148 -4.252764 -6.8972554 8.0334215 11.810392 5.791526 2.3672302 0.33658993 -1.83838 5.8488073 10.722802 4.124773 1.7166281 -4.635935 0.501131 -1.1608831 8.614555 -1.5066334 5.8409886 8.067684 -3.452413 -4.775414 -8.819374 -3.3343337 6.5282874 -6.430764 -8.585313 -7.750683 -2.714268 2.1117141 -0.98054135 -0.15178944 5.4300976 -0.8682006 3.4249804 -4.7679806 0.08501211 11.389418 -2.663402 -6.9702682 -5.723605 -0.8269099 -4.6071067 -4.686077 -0.93402517 8.864545 -1.0130122 0.6591717 -6.527659 -0.8278405 -2.1414633 6.6409535 5.0881925 -0.47562647 4.31587 3.0316927 10.94226 -0.36197245 -17.092262 -5.7866883 0.30693972 -5.7181473 -5.7533264 -0.49944615 0.37045503 2.3621304 -4.250643 7.2719064 3.9035287 4.728555 -1.5425868 -0.5437896 4.0550704 6.8896756 -4.3177886 15.434504 10.108938 0.77266544 -9.3504715 2.6229548 4.395138 3.313459 -7.9672604 -4.169848 -0.34094366 7.6642714 -11.589603 -1.6883835 -5.987495 7.94498 -1.0472091 4.724482 -8.19876 12.602689 -3.8194313 4.0199747 -9.985892 -4.0673633 2.8104773 6.3012114 7.188138	1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide is a 1-(phosphoribosyl)imidazolecarboxamide that is the 5-(5-phospho-beta-D-ribosylamino)methylidene derivative of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-).
76958645	-3.084433 9.296855 -6.5420566 0.24973163 -8.429126 -18.78469 -11.190672 -2.7089024 9.112939 14.48406 3.6061707 -6.5026274 -9.694994 24.548565 7.68177 0.43246037 16.225058 -4.4293203 -33.74272 11.784078 -12.349325 -30.392416 -15.668933 -0.38695982 -11.044997 5.026607 -2.4330993 18.585192 1.1306604 -15.899902 4.886774 -7.6148705 -1.0987322 13.889445 25.917318 -0.2825513 -5.247354 13.947376 -11.085334 -2.2266052 -10.744172 11.390896 13.008849 -9.021452 -3.8309097 -14.729387 1.5097619 2.1322448 1.3563708 20.39063 15.777391 -8.126363 17.57833 -2.2445168 9.801521 9.719768 -6.705961 8.395467 -5.7605853 0.24257486 10.580218 -8.554972 -3.231468 21.390696 -8.228942 -3.6450527 8.674948 17.453117 1.8877695 -9.421492 -7.962708 7.9020586 -18.899715 0.28917873 7.5939837 -8.923141 -11.204048 19.538193 4.8257375 13.521611 -11.22327 -1.6775012 4.8598037 12.3401785 5.7457857 -12.601055 12.825674 -10.696862 21.319485 -10.647135 -1.7480427 1.7713771 -1.7012147 2.169335 -8.545942 7.8350306 1.575566 9.251338 -1.8172888 -8.855213 6.25487 -14.543786 -18.32073 0.5032758 19.830416 7.335084 -0.47189048 -10.4377165 -7.920162 7.8834066 -11.962825 -0.47723728 -0.1954525 -6.1543465 21.140991 -13.658596 1.7970084 3.9273484 15.515934 10.336161 6.299686 3.8752654 -12.1536255 -2.572162 17.009235 -29.049814 28.13669 8.255862 -13.602104 17.251852 10.823237 8.407974 -22.015089 15.263414 33.678154 6.199893 8.508538 5.0918508 16.26784 23.12402 -4.1234603 -2.9016154 -5.87501 6.3251505 14.051745 -6.316052 -10.81869 14.673676 -18.785727 -1.4712311 3.9025831 -2.1768365 -27.113514 9.642907 -0.31230533 -4.931166 21.771875 7.455521 15.917593 -16.140959 -16.96598 4.894675 -10.380256 -6.0429397 1.5351437 -3.3742776 29.805977 13.150039 -20.265352 -6.2831936 6.5736914 19.395546 6.091748 3.225626 -8.473869 -7.0285244 4.7023234 14.529967 -2.628554 3.9092057 -9.194594 4.224474 -17.755325 -3.4875796 6.154865 -10.424492 -10.782234 5.283778 5.62939 1.5780256 12.672079 8.893589 2.992136 2.124791 6.978516 0.71688837 11.831657 0.5592558 3.3513584 9.324944 4.79276 -7.6218905 6.9744396 21.700533 5.354324 5.2054334 4.089376 -6.4092574 5.094353 7.0417857 6.085453 -0.1536592 -1.0928619 -10.495914 -1.4229374 7.937146 0.6254668 1.6950281 -2.8915062 -9.852575 2.082327 -14.024464 -2.2882526 6.0067263 -9.392888 -14.786937 -11.492773 0.56207085 1.4402146 1.9225308 5.6941643 4.0165606 9.807275 -2.2845075 -2.8567088 -1.2929345 10.352282 -0.58268535 -12.00253 -16.039932 -9.554115 -5.622363 -11.727433 2.5715585 2.807968 -4.062508 2.3415165 -1.4968323 -7.815429 -18.489563 13.609131 5.3869467 -8.249279 13.886222 6.904532 10.240194 12.289046 -13.013901 -4.1974664 4.695974 -17.255173 -0.32630855 -12.952145 -1.8939344 -10.428379 -3.9670136 7.2997036 -5.271265 10.737421 2.5682282 4.1821036 -9.345948 -4.5649576 4.836772 14.859907 1.7908291 1.1115873 0.7956403 -0.19676599 -2.3553636 -18.8702 -6.2594557 -1.0858113 14.216487 7.4550114 -14.030158 -17.389791 -2.345443 18.056725 9.90183 -0.23484981 -9.60715 30.11285 -3.291937 -6.588568 -26.791666 5.40963 -10.338476 -0.9275366 14.147439	Oligomycin B is an oligomycin with formula C45H72O12 that is oligomycin A in which the spirocyclic ring bearing the 2-hydroxypropyl substituent has been substituted by an oxo group at the carbon which is directly attached to the spirocentre. It is a nonselective inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a triketone and a pentol.
31264	-1.058632 0.08473119 -0.45640254 0.73924154 -2.1329925 -2.5223532 0.52710825 -0.61441237 2.9846358 0.7290797 -0.15298659 -0.31763792 -2.0063186 2.6929188 2.1032143 -1.6661364 1.2615113 -1.6465299 -6.5816298 2.7375236 -2.3605385 -4.118928 -3.3511107 0.26402 -3.729057 0.79318964 -1.9175543 1.8497595 0.47019106 -3.7057555 1.086694 -0.3360362 1.3662691 2.6705031 5.1778383 -0.85783184 -0.6058134 1.5176728 -0.07762568 -1.4670452 -3.2144449 2.898219 0.24718624 -0.6559399 -0.57571507 -1.2810036 0.96464115 -0.31886217 1.0637826 4.2965226 1.2742816 -1.5173521 2.1060133 -0.5442421 3.517849 1.2221409 -1.8968681 0.74230826 -1.2039385 0.56841844 0.018550973 -0.7871484 0.19385323 2.72693 -1.5507574 0.416937 1.3357412 1.8607051 0.7444817 -2.6540287 -0.81865263 1.517848 -4.1428823 1.1998687 0.28193665 -1.5671643 -4.5656557 3.336074 -0.6718275 2.0878308 -3.6587617 -0.14771464 0.12588948 1.8415331 1.6824737 -1.6763995 1.8293374 -2.1031785 2.149018 -1.5016568 -1.2333955 0.4184357 0.2808469 0.2778511 -0.61538255 -0.14706405 2.004872 0.6634923 1.7389666 -1.5741309 2.170716 -1.5713773 -1.751147 0.4813488 1.933229 2.3112338 0.672606 -2.062216 -1.0098414 1.2481022 -1.3340601 1.8359448 0.39058948 -1.0206909 2.031793 -1.6029196 -0.5552886 -0.015602021 3.1296117 1.8360488 -0.24790254 1.6961589 -1.6191801 -0.065416925 1.938982 -5.8925323 4.3758388 1.6480418 -2.362267 2.126844 0.76576203 -0.37570176 -4.5848236 4.2804136 4.52795 0.4754388 1.2519437 -0.29096925 2.9588106 3.3602407 -1.1400676 0.04692539 -0.054896235 1.080881 3.9724462 -1.38269 -3.011263 4.6985984 -3.9023533 -0.6092879 0.64604336 -0.37043834 -3.0374582 1.3206506 -1.4062926 -0.1992279 2.8144786 2.3793645 2.8857162 -2.595602 -3.085197 0.34805262 -1.8999267 0.010246769 1.2253835 -0.89742553 7.006442 3.4013612 -2.9397266 0.631413 2.364211 3.4133985 0.22986907 0.39253792 -1.8198075 0.10558888 2.1148279 1.79015 0.092166215 -0.009428203 -2.745179 0.6498887 -2.512919 -0.07465015 -0.071996726 -0.7924801 -1.667817 -0.30834544 0.41649258 -0.24342111 1.5409572 1.5886041 0.39466095 0.611196 2.5493104 -0.22855444 0.14487001 -0.8568823 1.3589698 0.86226577 0.43703413 -0.093524255 1.2313371 4.4906597 1.5059375 -0.18064904 -0.7344822 -1.3761423 -1.1079016 0.9069567 0.69839174 -1.1802964 -1.3531941 -1.7141511 -0.18150207 2.1460252 1.2125094 2.1160803 -0.37888348 0.45151222 0.036563203 -1.8374879 0.60855806 0.50637954 -1.9665185 -0.862651 -2.960571 -0.6867239 1.0806751 0.9915866 0.6486031 1.3514845 1.8182279 0.090154275 -0.30052492 -0.20645225 1.8702227 0.87979746 -3.2067647 -2.0772367 -0.81899387 -1.9175528 -1.4799905 0.91044706 1.325056 0.20122519 2.4765785 -2.177401 -1.6860918 -2.8452926 1.8248396 0.6205391 0.30703568 2.6220767 1.7709509 2.8708804 0.68752563 -3.0920944 -2.0972073 -0.32457387 -3.3521984 0.3318679 -1.747466 -0.21014294 -0.44301516 -0.883777 1.007902 0.16658235 3.8858151 0.50354946 -1.3874464 -1.1446573 1.6217848 -1.2306769 3.3309467 -0.003951624 0.3346873 -0.33165348 0.52866125 0.8359282 -1.4992541 -0.4384639 0.3159148 2.8639657 2.0339313 -2.5378523 -3.740302 -1.100429 3.7005057 1.1322411 0.5182423 -1.5872998 3.919642 -1.1210998 1.1532288 -3.150902 -0.4348402 -0.93933725 -1.5827347 0.86175394	Paraldehyde is a trioxane that is 1,3,5-trioxane substituted by methyl groups at positions 2, 4 and 6. It has a role as a sedative.
18706098	1.5431114 0.50520355 2.1598773 -1.605798 -5.182642 -4.2553678 1.5012448 2.4546735 -0.5863428 4.71947 1.5956993 -0.83817023 0.94046986 -2.403817 -1.0474284 -2.4326406 3.007157 -0.31639296 -2.8238466 1.1943139 -3.9281535 -4.5527115 -1.0506308 -4.921855 -2.9190829 0.8514869 2.982646 4.53498 -2.7225683 -3.0221035 -3.1598766 -2.6091766 1.5519627 3.4661524 1.3537976 2.7828119 1.3069143 2.5880728 -0.10216825 7.389728 -2.3760824 0.051140204 1.5580274 -0.36683768 -2.3132708 1.8218296 2.0710285 -0.5048669 -3.1030998 0.390407 4.579709 0.5959054 3.0834148 2.365672 3.6856601 3.1040435 1.387521 -0.8860312 -0.2982639 -0.6056906 2.6349034 -3.0642054 0.6084227 1.4386358 -1.4358075 0.88145185 2.7022164 0.92412686 1.776837 -0.3830415 1.8849068 3.1444352 -5.027824 -0.048077527 -1.6124166 -1.5614196 -2.5805092 -1.4875977 0.8247867 0.49960345 -2.115267 -3.2078798 -0.20997126 0.68387043 2.4256454 -1.9538922 -0.12782261 4.154991 0.12649679 1.222514 -0.76030314 0.9300042 0.17087148 3.0457363 -2.1125786 1.8473982 2.527613 -0.4211832 -1.5926661 -0.2597139 2.4147563 -0.31903857 -0.9176613 -1.815138 -2.2013981 -1.5567073 -2.6723764 0.56386864 1.6947863 3.7817783 -1.2125455 -1.3038621 -3.4460793 -0.82343024 1.0167444 1.0004834 1.2213461 0.3093304 1.3050678 1.1107686 1.4421003 -1.7705048 -1.5298647 -2.5262814 -1.318358 -2.0941129 3.4974127 3.6246984 0.0011853278 3.1440215 2.6368783 -0.92017025 -4.3328867 1.8068206 2.2836635 1.494773 1.2415862 0.9792939 6.1703253 0.115879685 -1.9366479 -0.9139481 -0.3484277 4.1654077 4.819283 -6.006887 -0.9497286 3.0049582 0.31322414 1.1777165 -0.088128775 -1.8198063 -3.5117404 -0.27978134 0.36079693 1.466209 3.0572896 1.3975518 3.2300212 0.27528495 -4.4256487 2.0397093 -1.5759442 -3.083965 -1.3111266 -3.5687594 5.149761 3.8479438 -3.7188265 0.48391056 0.8824234 2.8361259 1.6609188 1.5151535 1.5141274 -1.8878325 4.3091993 5.3037047 -0.27087957 -2.2988849 4.3127785 -1.7108196 -2.949992 1.1015384 -0.09190705 -1.2647412 -3.6829522 2.3650773 0.7881937 1.3821499 4.0319605 3.6891046 2.3050137 -0.26665527 -1.381261 3.1729922 2.8737211 -0.05597257 -0.024712464 -0.6999208 -5.0388217 -1.7547704 2.025877 3.8320162 -2.424615 -1.203517 2.5274487 0.6092262 2.9664598 2.507907 1.7421998 0.69360846 0.46361852 0.33065903 3.306182 0.02066109 -4.3524423 -1.3752054 3.1919103 1.4828336 1.4127293 1.0146809 -3.125747 2.191309 -5.7566743 -1.5922605 0.39223117 2.457445 -1.1048409 -0.122018345 1.9458714 3.1887355 -2.1768887 -0.63092625 0.94252795 0.46428788 2.9439137 -1.8925658 -0.98086774 -1.0710895 2.6574824 0.95600253 -1.2196481 -1.1762508 1.5498555 -1.8475914 0.29533556 1.7020382 -2.4415557 -0.39537463 4.054765 3.4566505 -0.43938437 2.217949 -2.4157777 0.3926618 2.158703 -2.2249947 0.7451162 -0.5752315 0.91030645 -1.8053727 -0.18179916 -1.9375345 -0.91286075 0.21354622 1.0381422 -0.045980617 3.001262 -1.6032642 -0.7196932 1.544989 3.7619169 4.4869723 3.0903687 -1.3881766 -0.6637879 -0.95640445 -3.34433 -0.86061734 -3.4775524 0.45862675 -2.9695811 -2.4809985 1.7178532 -2.0956304 0.10656196 -0.8436296 1.7219692 1.2233187 7.367844 -0.12374188 3.4084048 -2.6858764 -0.9518704 -4.1503954 0.10313387 2.668249 5.2320914 1.08897	4-hydroxy-4-methyl-2-oxoglutarate(2-) is the dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid; major species at pH 7.3. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a 4-hydroxy-4-methyl-2-oxoglutaric acid.
5043349	0.1317801 3.2846825 1.1209813 -4.203848 -1.6165462 -6.566562 -2.5541964 2.4646802 -3.865127 2.6301453 3.3014116 -3.2452765 0.48731983 0.73571837 -0.13091253 -3.2279284 -0.31269506 0.16969167 -4.0324984 2.4155881 -5.866144 -3.0140967 -2.0619369 -5.1260185 -0.41820887 0.85872066 1.3841368 4.135159 -1.1870532 -4.2793875 -3.1471412 -4.625653 0.28316167 1.2227185 0.610854 2.1834233 1.3591985 3.0271206 -0.06699433 5.382964 -3.452217 -0.41063452 2.2800412 -1.1275972 -3.8023808 -0.65749836 2.5295742 -0.81135744 -2.6220908 2.031755 5.996725 1.459827 1.9744202 3.135109 0.81398225 -0.7436869 0.9004201 -2.7311423 -3.1324804 0.4038854 0.07582222 -0.9093578 0.18820399 1.3017423 -1.0870663 3.1100116 0.93711436 -0.9938865 1.4084227 0.25711656 0.7462671 3.8563633 -3.5236468 -0.5028107 -3.2806287 -0.88975394 -2.063562 1.1648268 0.03530237 3.51168 -1.1703539 -3.580531 -0.28790838 0.35738698 0.26204553 -2.0234177 0.8984835 1.5574647 1.9461583 1.1332623 -0.5912998 -1.3921677 -1.3825666 1.1867726 -1.688315 1.4842606 -0.14881226 -0.21016943 -4.891985 -0.8933101 0.7673734 -1.010663 -3.1299446 -3.8534353 -1.071055 -0.48052007 -0.21272153 -2.874533 0.98891574 1.3002346 -1.4298042 -3.5538 -4.357424 -0.21993202 3.0521374 -1.6136945 3.9945045 0.6391247 1.6565102 2.513002 2.3834653 -1.4881778 -3.4682555 -1.1926024 2.9933243 -4.0115833 3.023133 6.0050316 1.1192768 -0.9331093 5.4697905 -0.15853825 -4.7477813 1.8818108 3.210995 1.5158949 -1.2308087 -3.4245162 4.5850153 -0.13276058 -1.3187711 -0.10390082 0.0512526 4.8981977 7.4492373 -5.4486027 1.1524968 1.2636163 -1.8071501 1.632498 3.7316124 -2.5839243 -7.4795413 -0.41879267 -0.22480477 0.1505213 3.8012419 0.87290174 2.0532012 -2.710009 -4.3569756 1.2328207 -1.0270364 -4.5413437 1.9857448 -4.69567 6.383933 2.1133466 -2.7041702 0.28925776 -0.96124995 1.082711 3.0600023 0.783378 1.6497096 -2.9003928 4.882131 1.5385365 -3.6212873 -5.1231217 6.870632 -0.16725226 -3.8975801 0.8264182 2.5952864 0.2992497 -5.3178897 2.9311173 0.40838736 2.4636736 6.205118 2.966032 -0.050538145 -2.2689414 -5.105123 -0.2837146 2.5823255 1.985693 -0.26117355 -1.96085 -3.5384316 -4.4219303 1.5397363 3.3987293 -0.03189592 -0.94437486 2.290425 0.13327494 4.3550677 3.1615117 -0.6288388 2.2202382 0.5643842 0.6272317 3.4449887 -0.47065192 -4.905883 -0.47982064 1.3022816 -0.69818896 1.0262768 -1.8547093 -4.0406866 0.53572416 -6.8474383 0.3610533 3.106862 0.03955195 -2.7879355 -0.1545939 0.70680887 4.8464575 -0.96304566 -1.787313 1.0188346 -0.25841343 1.135875 -1.4532475 0.37667748 0.34553638 1.8005216 -1.3629347 -1.8133975 -1.3534409 1.5147 -2.9208362 0.37322372 1.0265281 -3.9039626 0.9899891 3.1329958 4.436434 0.24263659 0.70905066 -3.0037427 0.15734029 4.2998238 -3.0513692 0.8247734 -3.1925082 0.73211735 -3.08433 -0.78852916 0.38439488 -2.5320926 0.8738856 -0.8881689 0.37127155 2.5757496 0.33165026 -0.50700116 0.2404093 3.668489 6.291562 6.3752737 -1.975351 2.5877223 1.3698596 -2.530126 -1.4838567 -4.5191703 -3.1760936 -3.7773407 2.0590448 3.8506224 -0.6830649 3.3837032 -0.7835695 2.6403687 -1.2094789 6.48276 1.8050525 3.3830037 -3.1582713 -0.14353138 -3.6111064 -0.20270467 0.3982504 2.8544812 2.9401054	2-benzylsuccinate(2-) is a dicarboxylic acid dianion that is the conjugate base of 2-benzylsuccinic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a succinate(2-). It is a conjugate base of a 2-benzylsuccinic acid.
443326	5.860409 8.390072 -1.191364 -2.4441211 -3.0110555 -6.047324 -10.00601 -1.8585625 -1.389183 3.490529 8.094803 -6.150012 2.452084 10.172219 3.4290752 1.4052154 9.441984 3.6964147 -5.38195 5.635974 -2.1928637 -2.538057 -3.483118 -4.405065 -2.0552435 -2.222818 -1.3926706 9.036768 -4.2979484 -3.8610418 0.45881948 -3.437767 -0.18146373 6.1450634 2.5859725 0.29775897 0.19109458 5.9280267 -0.95363337 -1.1295476 -3.3699582 2.4241464 7.078658 -7.0174704 1.7703474 -4.884953 2.755941 -2.7061977 -1.6057062 1.1893139 8.598767 -4.283619 2.3600037 3.115726 -3.0077548 3.2990313 -2.8792658 -0.92627186 -4.084934 -0.54576325 3.31952 -3.8451307 -5.707342 9.5519085 0.07127129 -3.6451144 -0.7040403 3.1811037 -0.1561175 1.8207283 -2.9640687 0.74963826 -2.8900902 -0.84318495 3.028195 -3.4860744 -2.798921 11.683396 8.109184 9.704004 2.1356938 -4.6426125 -0.6592939 7.9644 1.4463351 -6.5003085 1.1492372 -3.7017927 11.436257 -4.529041 1.6711072 -1.068554 -2.6577032 1.4175128 -2.205551 6.821591 -1.8729649 1.54325 -6.1106877 -1.1378955 -1.415856 -8.199738 -7.6337967 -0.9972658 4.690122 2.9288194 1.7631918 -11.4813 -2.9853425 6.5374775 -2.1361427 -2.4788425 -2.2171717 0.22103877 10.960508 -2.1204953 0.83395344 -1.5279392 4.0541997 4.0653853 2.2248125 -0.86542284 -7.0284104 -0.5582964 11.301333 -10.210524 8.681256 3.570035 3.4009123 6.976571 2.7761626 -0.99690354 -10.608508 2.7731178 9.748852 5.129221 0.8125221 1.1729615 4.5626016 8.190366 -3.1981487 -1.0901624 -0.04260248 0.16156012 5.2794943 -4.2047915 -5.1676717 4.4772444 -2.2418501 3.2037947 2.0571232 0.13821156 -10.898945 0.82469594 -0.60300547 0.8381915 3.6965408 3.6910846 3.9412205 -4.386824 -3.3750768 -0.9155294 -6.679243 -2.4765244 0.33938846 -3.0695982 11.411549 4.6203046 -8.197697 -3.6596835 -0.617224 4.308552 4.510178 -1.0004371 1.619751 -0.9105859 1.7658267 5.084319 -4.1443834 4.5272965 1.782305 0.6203731 -7.4068413 -3.0009942 6.033225 -4.6168165 -9.269258 6.8250413 -0.70838463 3.5658243 8.838692 1.6956658 1.0442395 -3.6349618 -3.4644334 -0.49259168 8.523597 -2.6828284 0.94200796 1.8161963 3.61002 -5.0945272 2.7475502 4.6751313 3.6160274 3.6521885 4.8892617 -1.8474376 4.458034 7.227295 -0.7461127 3.7217433 1.289807 -2.984535 5.701678 -0.56262183 -1.7759808 -1.5439268 -0.13332054 -0.20695128 7.7557955 -9.911535 -3.0777957 -4.6021576 -6.7412567 -5.468726 3.2168584 -3.3335416 2.8108177 -1.7918795 4.989079 6.846823 3.4987745 -4.6786623 1.2908623 3.6609216 -0.07144604 1.9083242 -1.0439093 -4.241396 1.2685964 -4.9568954 -5.7696967 2.198144 -6.0553145 -5.7711186 2.0701938 3.7562623 -4.056734 -0.7299135 5.3293653 5.2945642 2.3443315 -2.7186215 -0.9139552 3.3780086 2.418114 -4.9507055 1.6023551 -6.0699244 -3.017642 -2.0712416 -7.676136 1.1466372 -7.224405 -3.395636 -1.664942 -1.3738441 3.6744194 1.7192284 3.08513 -2.8518965 -1.5902209 11.508648 7.728657 -5.8716927 1.280452 4.6937714 -3.8451855 -4.0853434 -10.898538 -6.1089215 -8.381749 5.307268 4.627962 -3.5925279 0.11773299 -0.45454586 4.096195 -2.238505 2.3573709 1.5905349 12.744632 -0.8447579 1.3693727 -6.9882417 3.266164 -5.4228578 0.4141274 7.4431443	16-hydroxytabersonine is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine. It is a conjugate base of a 16-hydroxytabersoninium.
70678811	1.7544676 2.6520548 1.7058647 -5.7242484 2.421744 -3.4698374 -2.200379 4.9703536 -4.6458554 2.9168575 4.8171954 -7.6628757 0.15395705 -3.0650992 -1.7758484 -3.204318 -3.1447809 3.8893847 -6.5155025 -1.0010133 -5.6862316 -3.2098901 -0.5552115 -10.547016 -1.5362687 6.706697 0.47032303 5.7077985 -4.53864 -3.7049654 1.435409 -4.8670645 -1.5666014 4.5578756 5.323401 4.618683 -4.31344 10.977861 -2.182112 5.400718 -2.2943647 -8.95634 -1.060426 -1.3374172 -7.6723003 0.1849462 -1.9830159 3.0707233 -0.27190983 6.5119476 5.7175546 2.7610712 4.8745084 4.0749784 3.4909806 -6.343356 2.5443244 -0.8660845 0.37345898 -2.308943 -1.4052233 -9.238965 1.9785876 9.957602 5.682674 0.23354465 -1.0008531 -2.0198202 1.7938588 -1.2619965 -0.63557494 -1.6027807 -3.2238863 4.776154 -1.9727346 1.1210902 -0.09186721 4.604109 0.999623 1.6939421 -5.9332376 -1.2438586 1.3405889 5.5380936 1.68756 -1.5787654 4.625554 2.8751416 9.706913 -3.1854892 2.2123427 5.442375 3.7577286 -1.893099 0.2727608 -0.43399736 0.08893963 0.08013301 4.061935 5.8061852 4.470928 4.416821 -4.2044687 -1.0352911 -5.8723054 4.1444783 1.384371 2.3381999 2.6932933 6.8753257 -3.9955542 3.6733456 -6.0614414 -0.67426276 2.3583574 -1.129916 -1.1030502 2.767671 5.3976746 6.8949804 9.474041 3.6966333 -6.825473 -0.6830154 2.116564 -10.655595 5.2365174 8.136266 0.6153146 3.7261326 9.433478 -5.109053 -3.0197496 3.0272758 4.5714965 -2.5758822 3.803809 2.509395 10.668659 -1.6624938 -6.10767 0.5778328 0.7023082 4.5073977 8.543879 -10.9854765 -2.9863229 8.479732 -6.216968 1.8740338 2.481623 0.5180715 -6.1001325 2.2762725 -3.877452 2.967578 5.483343 8.355834 10.71219 0.33231187 -6.915411 1.6711925 -4.4985533 -6.2282467 6.4681835 0.94609255 4.5706425 6.654076 -3.8366292 6.5257087 2.9573557 7.760117 -1.4830661 -0.25689572 -1.8989328 -0.75897646 10.689188 4.2144217 -9.864136 -12.065296 1.1366127 1.5560603 -3.5861802 0.9358768 5.76966 3.275628 -1.7129793 0.48910588 5.563236 7.894939 1.5804465 11.019145 -4.033 0.076518394 -1.4337695 1.7716764 -0.22309697 5.514707 4.6048713 1.9165055 -5.441419 -0.6481526 2.8399236 2.7508376 1.5936698 -6.6955943 0.42411077 -0.010038562 0.040238574 1.1307992 -3.078804 -0.89459944 3.9819977 -7.3000274 -1.193306 -0.8481157 -5.9297843 -1.1624328 6.6769466 -3.991366 -2.5572715 4.4892783 -2.826749 3.828705 -14.791169 1.0092201 -4.5977373 0.052685164 -5.8278985 6.801111 -0.8368826 1.8527074 -4.076533 -3.3715534 1.8218461 -0.57285243 9.238956 0.626561 -2.9572039 1.8308256 -0.36730903 -2.247325 3.2844024 -2.3558588 3.8861566 2.7303207 0.62431073 -1.9387138 -4.32369 6.2023273 4.8375974 -0.45594567 -0.6728061 2.9368145 1.0237182 -2.6749582 4.445449 -7.141059 -4.816699 -2.4875166 1.7143624 -3.6673717 -0.01292181 -4.054831 5.018113 0.34132373 1.045775 -5.624798 7.284066 -1.606447 -3.640434 -3.335389 -0.20958689 1.2725024 1.7871367 7.4397993 -2.7331553 -3.564796 5.4606295 -3.550565 -3.9412768 -1.6516129 -3.141047 -1.7888254 8.082937 2.560228 0.3977992 0.12647054 5.247543 4.28441 6.3118024 2.1835926 5.0044312 -1.3144469 2.0894992 -7.7551193 4.004703 -0.61582184 3.4251537 4.2003326	1-deoxymethylsphinganine(1+) is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethylsphinganine. It is a cationic sphingoid and a Deoxymethylsphingoid base. It is a conjugate acid of a 1-deoxymethylsphinganine.
160556	-0.7890299 3.6850948 -1.5028527 -5.468352 -0.32524216 -6.1142473 0.6527873 4.601331 -3.085024 1.1871747 2.2061799 -7.8082557 0.20882478 -2.0773952 -1.7875762 -3.3198094 -0.7415114 -0.19212759 -7.258345 3.381768 -5.2623944 -5.542381 -2.6296723 -7.6570764 -2.0731394 3.7581675 2.3512483 3.1617088 -3.9858274 -5.9786406 -0.98851323 -2.4757957 2.0878668 6.1665664 2.7532108 5.186743 -1.9651507 6.317311 0.21117371 7.6182094 -3.4180317 -1.0271527 -1.0440767 -1.3791057 -8.101308 1.0671687 -0.8787644 2.2775173 -2.7224424 5.307345 3.7800295 2.2750566 0.7171428 4.242503 4.139828 -0.773574 1.7293828 0.86775374 0.7135386 -2.447658 -0.6806998 -5.4499726 4.9179573 6.7150373 -3.1755126 2.9206998 3.1481504 1.5445135 1.004843 0.8103641 2.5008512 3.4934871 -4.668907 1.3888459 -2.7703571 -1.2088535 -2.682748 1.719152 0.5834772 3.948205 -6.1086063 -3.9055884 -1.0549369 4.4517913 3.0236285 -3.6454117 -1.0364208 4.11596 5.3722486 -0.6431022 -0.59911263 1.2659062 0.84345776 3.4370127 -0.049111567 1.2457631 0.47909695 -2.060549 -2.079072 2.1847715 2.6002643 1.9834483 -4.3346195 -3.5182817 -2.7348585 -0.15085483 -2.5679636 1.1713755 -0.18955003 3.9712465 -3.3727636 -1.3131715 -5.0973654 -0.10035916 0.15568903 -2.223313 1.8825219 3.8745344 1.9880466 6.3462853 2.7329884 1.5954429 -5.358746 -1.4674532 0.9053145 -4.5303864 6.3829374 7.321652 -2.5860884 0.8492917 7.238704 -0.24128439 -3.8903446 3.3250008 5.5317664 -1.1046935 -1.320278 0.62771785 12.105056 -1.0257008 -2.1302607 -0.1812746 1.3214097 5.4725385 8.167544 -9.850592 -3.8372912 5.2164583 -4.441696 2.207108 2.2715542 -1.4322729 -5.3695774 2.637966 -0.7121715 2.1336327 7.7142005 5.0454245 6.5306454 -1.1809086 -7.595136 0.7987276 -2.6728024 -4.9232116 2.185 -4.8316326 8.445006 4.442558 -3.3771713 1.3231939 -0.23255613 3.79131 1.9168578 0.4942543 -0.92019695 -1.5407703 11.183494 6.036432 -8.289651 -9.2232485 4.586136 -3.2674546 -6.175439 2.1453478 6.248158 4.75353 -2.3380306 -0.3825311 3.7445965 4.4896383 5.7433853 6.7760096 1.3636899 -3.2007618 -2.5053394 1.7801237 2.3621953 3.3448238 2.2025673 -2.3053687 -6.3276606 -1.2415121 1.935015 4.052722 -0.6077829 -3.3530962 3.0950933 1.0600641 3.4242704 3.0882967 0.4101138 1.5256363 0.86508626 -3.173913 3.9384818 0.18204683 -6.2167706 -1.2221485 6.1826234 -0.6807307 -1.6402904 4.016132 -5.181493 4.649244 -10.265724 0.55851865 -3.8506458 3.485874 -4.7683606 4.330504 -0.1794379 2.869485 -5.809212 -3.1449738 1.274565 1.1739303 5.2025814 0.19078104 -2.1507783 -0.39851946 0.8990817 0.06200872 -0.5446011 -0.23289669 1.8168457 -3.4624085 -0.2445243 -2.2199686 -4.0184536 1.7399348 6.676771 1.9344423 -1.7774185 3.0919435 -2.4779718 -0.6285082 6.2844434 -4.6536613 -0.22763142 -0.98744917 0.86873937 -5.706868 -0.42524955 -1.0609415 1.6981921 1.1207867 4.791023 -0.60777986 4.770684 -3.7995038 -3.0641494 0.2814782 3.6586282 3.906968 5.0266805 1.8349833 -2.450585 -1.6760217 -0.87687385 -2.407308 -5.7431254 -0.6327512 1.0565004 -0.17786638 6.1521864 -1.176198 0.83522874 0.66203064 4.586909 0.11696489 8.592838 -2.3583813 4.4769697 -2.4636722 -1.3974274 -6.151586 1.8421628 -0.23996314 5.4645944 3.545428	L-saccharopine is the N(6)-(1,3-dicarboxypropan-1-yl) derivative of L-lysine. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an amino acid opine and a L-lysine derivative. It is a conjugate acid of a L-saccharopinate(1-).
91861950	-2.7521017 5.8122153 3.502604 -0.2708788 0.72530854 -17.517527 2.0288577 -0.7271443 10.515327 3.866263 -0.590683 -4.697469 -7.5353446 4.685976 3.7816615 -1.6227124 4.40062 -7.7226243 -20.280287 9.255529 -4.651026 -14.094071 -9.66571 -4.783852 -7.5773892 2.1845257 2.7661164 4.8719435 1.5171727 -6.018652 1.8328133 -1.4839562 3.2340827 7.8509774 14.077876 1.1348426 -4.1756477 8.409344 2.8220563 0.64316356 -9.513257 3.76189 -1.0776534 1.3388937 -3.2060983 0.296644 -0.28162125 5.7123203 -1.2045673 18.004267 6.364419 -2.300825 8.570699 1.222569 13.384496 0.22231005 -3.037966 8.4962225 -2.4383204 -1.9439628 4.4654026 -6.3731027 1.6812776 4.425059 -5.728406 0.46134165 4.096507 3.5510724 -1.2342583 -6.7264194 1.5613424 4.226889 -9.121444 3.489109 0.2938763 -5.231242 -14.228341 9.245553 -0.9381463 1.7009413 -8.236179 -7.0451517 -4.893903 2.570155 4.497801 -2.1433365 8.137032 2.236542 6.907286 -2.863694 -1.2964585 -0.3790295 0.18377724 3.8861623 -1.3760153 -3.286953 8.414808 2.5398567 -0.38352722 -3.1981673 7.9770207 -0.44622278 -12.092664 -0.716269 7.9563146 2.964807 -1.1668824 1.8736506 1.9121376 4.350267 -6.671128 4.659981 2.9798682 -1.982728 12.3157835 -8.447317 -3.378465 4.862816 8.81974 6.832834 7.7711635 2.1749978 -9.815986 -3.6284885 5.370456 -16.023691 13.742388 7.438698 -10.654058 7.755788 0.063385874 4.8837795 -10.843662 13.569562 18.433416 3.3033304 4.515455 -2.6536517 14.45891 11.655203 -6.0465946 0.12395855 3.227931 3.9275544 19.134073 -6.919011 -7.0241594 13.852621 -10.860407 1.5955781 7.795208 3.0251455 -8.983206 3.893345 0.28858566 4.7237926 15.620548 8.16426 17.078577 -4.3215203 -15.953842 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761303 6.897123 -9.139837 0.22647741 7.0527873 9.707541 7.485967 -1.7735815 -2.4071786 0.816813 12.203008 11.400011 -2.872544 -1.1672814 -8.750935 1.4946771 -9.038385 0.37492055 1.3500112 -2.9407797 2.582416 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843714 5.056996 0.8526678 6.7045636 1.728485 1.5980117 1.9822819 1.552204 -0.1418618 -1.682064 4.48073 10.877142 3.9080217 -1.042788 -1.3622353 0.17777908 -0.06205169 6.449244 2.3461246 -1.7293987 -6.1820154 -2.7358017 -4.296828 7.5968957 -2.6345282 0.23651484 4.7962437 -5.3888125 -1.4797317 -0.29348072 -1.5379782 8.467896 -3.4805794 -8.040955 -8.264467 2.477348 3.4415984 3.7281 0.26460558 1.7389762 1.6963668 1.6407659 -2.3108811 1.1179407 9.084192 -0.4318136 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.0588155 -2.3584864 -1.6958417 3.170474 3.331251 -5.2334304 5.3067565 5.567305 7.595414 0.33708918 -12.406345 -5.8342023 2.9383242 -5.8786907 -5.271618 1.89013 -0.6382724 1.4325509 -3.1957688 6.5424814 4.4008646 8.259334 -1.6555979 0.5005608 0.9875789 1.3756037 1.0814247 12.558052 12.680698 -1.2648214 -5.7207026 6.486391 5.849608 0.1063323 -2.2379744 2.2331672 -0.13860719 8.389277 -7.7477365 -4.696756 -3.4462557 10.187839 3.3643856 4.793342 -5.7690597 15.4875145 -1.4218299 3.5373738 -13.252862 -1.9819783 -2.942278 7.213277 3.9777706	Alpha-D-GalpNAc-(1->6)-D-Galp is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-alpha-D-galactosamine.
102453304	-2.957317 4.6073213 0.083049566 -1.5720716 -0.34486926 -9.822468 -1.6987329 0.13574924 1.4213803 4.06741 5.1515946 -4.5145593 -0.8588245 4.725818 4.793241 -1.6670393 3.5010822 -4.379368 -14.313624 7.1511154 -4.732799 -7.5755954 -4.870186 -5.669161 -4.0724254 -0.024824522 1.0791101 6.628945 -0.5953059 -5.9059887 0.826104 -1.3523244 2.7214828 4.9868455 8.331074 1.3834577 -0.5664699 5.6435356 2.8731863 -0.08343269 -4.230058 3.1328735 -0.29455444 -2.118068 -1.2754024 -2.4261794 3.16061 -0.12747106 -1.3603276 8.128281 7.0417166 -1.2842612 5.082036 1.6319911 6.4166555 0.053504124 -4.5432014 2.9005828 -2.0093572 -0.8239575 1.2077105 -1.2688025 -0.48270148 3.1059735 -3.5395448 3.2124782 1.7432648 0.6868117 0.1821396 -3.5853677 0.59683883 2.9070723 -8.29988 2.0366147 -2.1780827 -3.811926 -11.546071 7.213636 3.667166 5.397014 -4.633041 -3.8530018 -2.2710378 2.7728772 1.6680816 -3.7597914 1.8167192 -1.7931381 7.0238667 -2.6775558 -1.9679558 -2.9383075 0.5760932 2.708547 -1.5726696 -1.81646 4.894666 -0.5260557 -2.870253 -1.3709631 5.2889156 -2.8018649 -7.5229263 -0.5320324 5.635765 2.8762298 -0.5130415 -3.5556314 1.0130602 4.371164 -4.7332964 1.4170555 -1.6759963 -2.6067708 8.001845 -4.955988 0.55902433 3.8898764 4.7141185 5.2834206 3.5972075 0.22161856 -3.9988801 -2.3682535 7.0292063 -11.906211 9.791077 6.1520967 -5.785138 4.388585 1.6732755 1.1551818 -9.974872 7.01596 9.895621 2.685163 0.39750773 -5.7108054 8.264125 8.143076 -3.2440407 1.2898803 1.918654 3.4567566 13.237391 -7.1571937 -4.5624266 8.207905 -7.717605 0.8511869 5.7814884 -1.1553489 -9.312327 3.9840224 -0.30241132 1.4324275 7.2285643 3.662838 8.811566 -5.6485147 -7.9586473 1.2001994 -3.661485 -0.5364982 6.3346834 -1.9924976 14.196411 7.257711 -6.8328156 -1.1517487 2.7549548 5.7135067 5.064696 0.0038529634 0.21623611 -1.7827182 8.025545 4.475923 -3.8854523 -1.54801 -1.4902049 0.16546842 -7.386505 -1.9308333 1.5499357 -1.4526246 -5.792072 -2.2097332 0.5353834 -0.26118013 7.726307 2.3230762 2.0788794 1.7151345 -0.10668592 2.022259 5.175145 0.035769783 2.9518616 1.2586226 1.240004 -4.786949 3.7323987 6.815274 2.0695739 -0.5050795 -0.7595571 -1.5995034 3.31066 3.2764208 -1.1562294 2.774768 0.06086374 -2.1569474 2.212914 4.5918274 -1.7755772 1.5990645 2.1494637 -2.224096 1.7856843 -3.4152472 -4.358487 2.157557 -5.6709237 -2.312918 -1.5800511 0.13472578 2.3329272 2.5310738 0.8521109 6.6480107 2.0512683 -1.5626281 -2.473887 -0.32788756 0.5695281 -0.24072921 -6.564728 -3.5943182 -0.27287447 -3.1588228 -1.1145372 -1.9918512 1.3130887 0.009279385 2.0978491 -2.6582675 -4.6266913 0.0712941 1.7765353 4.5642743 0.68711936 4.2385597 0.37193578 3.7046926 3.031638 -8.056772 -1.853267 -1.3200424 -3.6721115 -3.2700698 -3.8681257 -1.4075382 -3.471641 -1.2235159 2.8518798 2.820688 5.9981885 0.2557603 0.36461553 -2.5192564 1.2451532 5.6013746 8.649849 2.0117693 1.0435115 2.7614806 3.9954193 1.6902738 -5.813868 -4.3094316 -1.9874338 5.104997 5.574279 -5.10488 -1.0450555 -0.9155371 7.1006184 3.1944616 3.5522203 -2.7429302 9.919465 -2.2294958 2.8250208 -7.892007 -0.4825676 -0.7460779 4.434215 3.1754627	Rhabduscin is an isocyanide that is the 4-acetamido-4,6-dideoxy-beta-L-galactopyranoside of p-[(E)-2-isocyanovinyl]phenol. Produced by the gram-negative insect pathogens, Xenorhabdus nematophila and Photorhabdus luminescens, it is a potent nanomolar-level inhibitor of phenoloxidase, a key component of the insect's innate immune system. It has a role as a bacterial metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an isocyanide, a member of acetamides and an olefinic compound.
46878362	-0.4373 5.249015 0.1849685 -5.115543 -0.6575462 -4.9494295 -5.3437614 2.0371025 -3.8467362 1.6954517 5.469539 -6.4439416 0.68085897 4.6051726 1.8709686 -1.9757992 0.51311225 1.088943 -8.691587 3.612854 -5.707028 -2.727144 -1.4683409 -6.8226657 -2.7897487 0.72644943 -0.4776448 7.6884584 -3.8397014 -4.1302958 1.4521807 -3.5333514 -0.9046799 3.7112641 2.701745 4.001255 0.2702658 4.495379 -1.6775308 1.8180767 -2.8133528 -0.023375526 -0.87645894 -4.4226246 -2.6997383 -2.869229 4.535218 -1.3149523 0.024619833 5.2633924 6.2670517 1.39823 3.433404 2.4966688 1.4244949 -0.8187415 0.7080636 -2.0234027 -3.2084656 -1.9392023 -1.701941 -4.976252 0.6562934 6.010917 1.117528 0.60330725 1.7293621 -1.5842726 1.7911377 2.8732643 0.02876535 3.3476565 -3.995061 1.9292328 -2.767242 -1.3245528 -4.462518 5.3802314 4.2810845 7.123516 -1.19233 -1.4839177 0.48097634 1.3779286 0.7719625 -3.6458304 1.7258732 0.5831847 9.623976 -1.1422113 -1.8166752 -2.9539752 0.9629993 0.07312699 1.5418565 3.4869075 1.087703 0.73971516 -1.751089 0.6888629 1.8831426 -2.5898855 -4.9419355 -3.6466713 -0.17337075 1.0234057 -0.81815666 -3.0469513 0.6821143 3.638119 -2.3551705 -4.809347 -6.9212694 0.14972974 4.1849813 -0.90767163 1.7243376 1.4489177 0.8434399 3.3468144 4.093014 0.19852135 -4.343473 0.10878419 4.77544 -8.461901 6.2357287 6.9186206 -0.08262941 2.004037 7.10465 -0.9336576 -5.7914147 3.0621545 4.460487 1.3762423 -1.9461899 0.11188045 6.587023 1.1242137 -5.143866 -0.7695122 -1.8633523 2.0586596 8.006238 -10.393398 -0.43329617 3.0226228 -5.8026257 3.0600033 4.237938 -2.5892377 -10.050378 2.2110279 -1.2664926 1.0093248 4.2140245 4.413472 5.2704034 -4.0078793 -4.350271 0.6539514 -2.020639 -5.5896597 5.5197544 -1.5722405 7.8268256 4.587001 -3.5533934 0.7353081 1.6401983 4.207916 2.2025042 -0.026876546 -0.0005981326 -2.49827 6.52894 3.2286165 -7.3770237 -6.7214427 4.9061627 0.1528461 -4.5217667 -0.48137033 4.3926873 0.8226106 -4.721326 4.15736 1.7545455 4.0583844 3.8000636 4.1750927 -0.6862464 -2.0778105 -1.7329646 -2.1265044 2.475532 2.1871867 1.3218741 0.38599968 -2.0818977 -3.8210788 2.7641664 3.835564 -0.19517668 -1.2966584 -0.741215 0.8685409 3.856446 3.0460916 -1.8282512 1.76872 1.4927028 -1.5963054 0.5087684 1.7974545 -3.617551 2.2142437 3.4100173 -2.1098971 2.248843 -3.6373672 -5.016716 0.84059674 -10.14601 0.68456864 2.7257462 1.3993474 -2.1238961 0.95182174 2.80401 6.9009356 -0.87742424 -4.566876 2.3567104 -0.35053605 3.2539794 0.32454723 -1.1446848 -0.36562946 1.05517 -0.74175036 1.1605576 -1.8185803 2.6227405 -1.448247 0.4296724 0.110792056 -3.5868132 3.080904 2.2090585 4.3925433 3.5297275 0.49199042 -2.7059646 -1.5680084 3.4486818 -4.7697077 -0.3282072 -2.3329773 1.6000139 -2.4289787 -2.1900823 0.03514473 -0.71674824 0.9392326 -1.0746118 -0.48776123 3.3027349 0.58513016 1.192337 -3.2874756 -0.29387552 4.321958 9.492814 -0.65150625 1.6089166 0.83133525 1.3716061 -0.48331663 -6.4458265 -4.396308 -5.8539996 4.4192934 8.291362 -0.98072886 2.5114827 -0.9701713 5.5388184 0.08349198 5.1589284 1.6556706 8.331905 -6.367425 0.8092643 -6.41539 -1.1937761 -0.02143374 2.3050716 4.2970634	Esmolol hydrochloride is the hydrochloride salt of esmolol. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery. It has a role as an anti-arrhythmia drug and a beta-adrenergic antagonist. It contains an esmolol.
44575331	-0.09477843 0.6910987 -0.91893935 -3.5028446 -0.5346808 -5.1465397 -1.0756282 2.368404 -0.68321073 1.7786939 3.6744375 -6.202526 -1.0901203 2.320535 1.0420585 -3.3427677 -2.6089063 -1.5873941 -6.0471373 1.8784758 -6.302826 -2.331143 -2.0379677 -4.3386617 -2.261973 -0.48722878 0.18484768 5.7440085 -4.49243 -2.2082546 -0.5152502 -2.469211 -3.1406178 4.238707 4.099605 3.1484315 -2.9119217 3.4436605 -3.006466 0.12847519 0.41648862 -2.063802 -0.24395028 -0.6088848 -5.328443 -0.57990557 2.206655 0.1729085 -0.5935817 5.040361 2.9227724 0.92297935 3.2075558 3.3335779 0.5295751 -0.5755358 -0.4197796 0.1841918 -1.4949279 -3.068306 -0.3752168 -4.5152555 1.8698168 4.388811 -2.0149412 1.4267747 3.1115003 0.5450846 1.4853088 -0.60540247 0.48149252 0.45767105 -3.4924421 -0.04803498 -2.7384624 -1.8639929 -4.4230523 5.113977 3.132692 4.8967137 -1.356322 0.3263015 -1.6257873 3.1543756 0.71166754 -2.0994556 0.22357684 2.048989 7.2168813 -1.1724212 -0.75116855 0.63697106 -1.2013361 -0.30498564 -0.9018258 2.8382368 2.643486 0.019842878 -0.5241176 3.3727903 -0.7440503 1.7609459 -2.9514742 0.65860116 -1.635872 0.69977826 -2.2394698 -1.1847335 -0.019696161 2.7478836 -5.7649465 -1.4642581 -3.0160456 -1.0296954 0.9992012 0.8462324 0.14221092 2.197453 0.907866 6.196394 5.147027 1.756621 -3.4021144 -1.0968759 1.3528163 -5.342525 5.7396717 4.079266 -0.22672075 1.2203026 5.7980685 -3.0987468 -2.896923 2.6512227 1.0270605 -0.9912808 2.4868772 0.5944159 6.0214686 0.46139157 -4.536466 -0.29544148 -1.4825592 0.96835345 5.6907377 -5.4048767 -2.1210203 3.9487638 -2.2155325 -0.697754 0.832274 -2.5131774 -2.5556896 0.91034794 1.0151333 -0.778188 1.1366239 2.5658298 4.168362 0.25556105 -2.7071185 0.85479635 -2.9934232 -1.974175 1.1211196 -1.382558 3.3371565 2.1735404 -3.530311 0.35315347 2.6834843 5.3955083 -0.028969646 0.41720843 -2.226442 -2.038066 6.071135 5.518152 -4.4574027 -6.8324313 0.9788921 3.8714015 -1.9256436 1.2722082 2.844791 3.1449733 -0.34724045 2.6336122 2.071992 4.6940484 2.4634304 6.677865 0.17197053 -0.5514318 -0.5197772 -2.5854092 2.0717418 2.5834193 0.71532166 0.3392706 -2.8087304 -2.2128437 3.6330984 4.9500074 0.9578115 -0.25047484 0.6038177 -0.25872442 1.5990583 2.3557436 -2.2833974 -2.273462 -2.5832458 -1.5134082 -1.0864931 0.496351 -0.30777854 -0.703845 1.298648 -0.87333965 -2.7530327 0.24683051 -3.5240047 1.5697554 -5.694398 -1.3320922 -1.4838603 2.4694414 -1.6318364 3.4177713 1.1351498 3.7739286 -1.6907492 -1.427569 2.9444025 -1.0293695 4.150286 -0.45157647 -2.811546 -1.5223421 -1.2696875 0.52447337 1.970662 -1.468372 1.5217279 2.1216528 1.6286834 -2.0057664 -2.166751 0.26888198 1.1379448 1.2344279 1.3999817 1.1311277 -1.8265066 -1.4241755 1.1607448 -2.138683 -0.7726986 0.67371416 1.9303514 -1.4510772 0.3420247 0.495328 2.600949 0.039708838 0.76172733 1.211842 1.9435657 0.5514741 0.13470823 -3.7287016 -0.36217618 3.3099668 5.733661 1.7764668 2.0075927 -0.09090312 3.3738115 -2.1650555 -4.415093 -0.3422162 -2.6946464 2.920156 7.0464087 -1.5125 0.48443335 -0.66151226 4.527236 2.2933922 6.4529843 0.35416305 4.879437 -3.9640832 -0.9376857 -5.228636 -1.479289 0.34994125 2.3704236 2.330134	(2R)-2,6-dimethylheptyl sulfate is the (R)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2R)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl sulfate.
71581051	10.172554 23.780348 7.4361215 -11.227786 5.661241 -25.698479 -8.108544 16.173834 -1.4823508 17.798933 24.661228 -16.777958 1.0925075 8.17774 6.751358 -13.143223 7.718736 3.9401443 -36.71469 12.387608 -21.24669 -17.90229 -17.218384 -21.444765 -19.72689 11.774613 5.0005717 23.535448 -10.980759 -18.290424 -0.87314725 -6.410115 -0.31237942 17.641678 26.997776 12.359646 3.085169 24.9953 -0.58132136 8.914699 -12.230649 -7.5497217 -4.954211 -8.962129 -22.331617 3.023026 7.7683625 0.9123378 -6.000788 9.969648 27.629156 2.565651 18.466707 14.056252 20.110764 -9.797492 1.7728342 -1.7558743 -8.91972 -14.325898 5.898481 -17.864311 7.607931 20.514383 0.4773789 -0.3240811 8.622831 1.1697586 8.285163 -5.0098133 2.9068818 5.2579904 -20.95427 8.279434 -2.4313457 4.446521 -19.355093 12.264659 8.673358 6.604801 -10.64024 -9.928649 0.27300745 14.089313 4.0273504 -2.1947658 11.791579 8.00589 22.364939 -14.213338 -2.2134154 2.2632844 12.105083 0.4990649 -9.342437 -0.36284247 14.371324 -0.6015424 7.368848 7.1398973 12.445804 9.640946 -13.644803 -1.33451 -8.82079 1.1259651 1.1268013 -1.5779487 11.425031 26.265608 -21.175367 -2.8868868 -18.922976 -5.624803 14.551576 2.0702763 -7.7648077 4.551948 18.155077 18.45776 28.607403 -2.6741047 -22.457779 0.23938613 17.96962 -35.62327 33.52269 24.35879 -4.4230137 27.303253 19.420958 -6.352794 -19.281101 19.309698 28.87978 -1.0312548 11.370588 -0.1249571 32.887634 17.120283 -2.8085384 -5.9622264 6.283777 19.124588 31.855162 -31.660572 -6.819263 32.56329 -27.147352 1.6144094 14.091624 0.06451346 -28.451483 2.9085248 -7.7032948 5.9217215 17.245335 25.832573 31.352875 -12.168485 -19.817234 6.720565 -21.356497 -14.168084 16.068562 -10.403865 26.604223 18.760906 -20.188208 3.1916597 7.4154787 16.679356 9.954738 -4.7080936 1.3638697 -5.6694627 30.6229 11.169681 -4.1699433 -9.73771 1.8424972 1.9756973 -9.22705 -3.4269187 16.34965 1.9286723 -5.4703503 -3.872187 6.6596937 4.9087586 14.735728 19.989151 1.99546 -3.8423367 -5.928433 7.936956 5.9995265 -0.21603288 1.2849895 0.46488225 -9.618703 -9.617541 12.511683 16.938124 5.1552553 -0.5411776 3.2644844 -6.149623 14.65768 10.928016 -0.9431186 4.555493 5.56115 -3.4282327 1.4958363 7.947842 -3.82257 2.5530908 17.02396 -3.2014475 -5.0491366 -1.7217025 -13.041854 9.178674 -27.61471 -7.0764704 -9.137495 -2.117693 -2.82892 2.0401568 1.3928914 13.754327 -6.5062532 -10.509856 3.7323213 2.2995694 25.398115 -6.6419897 -6.608493 -7.836202 5.6361856 -1.699045 0.31756276 -8.917625 12.202434 2.7683754 2.4271948 -5.9305964 -5.982967 8.013204 19.389196 8.268438 5.0432277 1.1307384 0.69370174 4.307987 11.182788 -20.798468 -11.501329 -8.778244 2.242571 -11.087679 -5.5358443 -6.445105 8.922206 -3.0784736 9.334407 0.32223576 15.8507 -7.8395934 -4.3536057 4.4132376 14.089121 0.98483354 19.677843 14.009568 -1.2535439 -12.02298 6.7526994 -0.24292612 -2.1151032 -3.0617735 -11.529921 1.5774096 18.585758 -2.4527464 0.5332755 -10.8185215 12.295835 0.9481686 19.719034 2.3019574 17.44642 -6.524159 7.5640287 -17.03354 -0.75534356 9.822965 6.368454 8.855065	Alpha-linolenoyl-CoA(4-) is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of alpha-linolenoyl-CoA. It is a conjugate base of an alpha-linolenoyl-CoA.
121225506	1.8973379 2.5072334 -0.80090904 1.2281966 -2.9907331 -0.54026735 1.3178495 -0.4881125 0.2613153 2.4700086 4.319403 -2.7839673 -0.52359074 0.88026094 -0.5559864 -3.7482572 -0.8871232 -0.8500412 -2.3899813 1.4250051 -3.1396291 0.9689567 -2.354646 2.415155 -1.9271394 0.5295892 -1.164008 -1.4127192 -0.38697433 -1.4413167 -1.7416981 -1.8950986 0.9382716 1.6537755 1.8326919 0.16716635 -0.056784526 0.91431415 0.8829227 5.222145 -2.0661695 -3.1656394 -2.8004029 0.2353921 0.99869657 2.9136531 3.3821783 -3.988905 -4.916914 -3.5735736 4.6336393 0.019202828 2.8677485 3.3312974 3.490766 3.0697026 -0.07324962 0.77554464 -3.1309376 -0.07936084 5.516752 -1.278748 -0.35248244 -1.1687013 -0.8382157 1.2456635 1.9178215 4.2056 -2.0970986 -0.11969877 1.7145633 -2.3237798 -4.4126906 -1.7119296 0.60849327 -2.4125721 0.7713021 -1.9302378 4.558612 1.7552408 -0.31123176 -3.8927162 -3.8936892 1.8852968 -1.8550513 -3.4134028 0.9298359 4.4349737 1.1849179 2.7580225 -0.36013025 -1.403413 -2.6932907 -0.023628592 -4.102179 3.4353774 4.969259 -1.0141541 0.530969 0.17889284 3.6772683 -1.9389434 -3.8378096 0.6382501 -1.1844479 -2.3421867 0.50596184 2.8439531 2.0566373 0.0064738393 -3.2039056 2.108295 3.874051 0.20280623 2.436769 2.6436844 -1.5271418 -5.477581 -0.17972708 -0.6259121 3.6785352 -3.0182474 -3.5438793 -1.1248219 -1.520752 0.52363163 1.9512813 0.36507007 -0.16048194 1.2568839 -0.83839804 0.8607254 -0.50977355 -1.6483064 1.2925266 -0.94807005 5.9202104 -0.49876413 1.7092502 -0.9064372 -0.43347043 -0.7755754 0.7130842 0.6347637 2.44822 1.1545385 -1.692863 2.955778 2.359171 -1.4701079 0.5801415 -1.2797598 -3.6887455 -1.4977796 0.3301115 1.2569802 3.6216536 -0.4154408 -1.8021605 3.3796277 0.98598206 0.50409174 -3.659412 1.5897226 2.2827418 -3.61734 3.4805455 1.1914313 -2.3758628 -0.30412135 1.3755231 -0.8520257 0.8686565 -0.4048396 1.562383 0.098533496 3.041257 2.589693 2.5974998 -0.7950292 -0.7026702 1.053587 -0.56092536 -2.8359547 -1.6657863 -0.32395145 -2.8055716 2.0661292 5.5314565 -0.7686266 2.3116922 4.0886073 0.84258103 1.9323844 -3.5577056 1.8957012 3.9045663 -1.362687 0.58513916 0.474208 -2.149939 -2.5024066 2.6404622 5.190383 -0.42729485 -0.050729588 2.0541103 0.88214415 3.3879604 4.1169963 -2.3713753 3.0897214 0.46007764 1.3727003 2.3089883 -1.6289309 -1.5738115 1.0824927 1.0112619 1.076807 0.65444696 -6.252508 0.17512396 3.5203373 -1.5715363 -4.6464767 1.2765143 -3.0692 2.3817978 -1.0901974 2.276814 3.6184962 1.1914178 3.9639823 1.9700832 0.30339015 -0.06667959 -0.090324074 1.1872894 -0.038205624 2.7989976 -3.7579315 -4.5357823 1.2546703 0.33260214 -1.747329 2.4572923 1.705786 -3.0058808 -0.6952873 1.0448971 1.9370699 1.9171586 4.8138065 -0.20784295 0.6975159 -0.24194139 -2.3029916 3.3508437 1.335593 2.3271444 0.54612803 1.9800016 0.9218395 0.34775114 -1.7372146 0.5438494 0.8615198 3.326509 1.1578965 3.3153806 2.2824035 3.3174005 3.4623995 3.63557 -1.2174195 4.817976 0.759061 -1.843277 0.21140473 0.10544065 -3.907594 -5.3663654 0.7568103 5.8155646 -4.1810646 -1.8325074 0.10861871 -1.0133294 1.3650959 6.404931 -4.057415 4.420525 -4.076274 -0.5341137 -3.5474505 -3.6198943 2.6996355 6.2991977 -3.0801692	Sodium molybdate tetrahydrate is a hydrate that is the tetrahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).
54675783	-0.7346811 7.724421 -9.578491 -4.8210526 -3.578267 -9.527927 -4.7346177 3.6310842 -1.7976509 7.197202 7.3276477 -11.473026 -0.51215065 11.533212 5.9774537 -2.6350324 9.747841 -2.5594347 -21.343176 5.5758977 -1.5264187 -11.724262 -4.7413425 -3.2818983 0.04924923 -0.94606566 0.36554334 10.821341 0.53063726 -11.986281 2.3433168 -0.095593154 -1.2922271 10.444671 9.006044 2.1762474 -5.3097196 8.896684 -1.2396958 -1.9694452 -5.485854 3.2866867 3.2135086 -11.020523 -1.0111859 -0.83854854 3.8803997 -4.915996 -0.44492397 9.012156 7.5714364 -6.4300594 4.960829 3.4352622 0.10276884 5.487223 -6.275729 -3.4621577 -5.690976 -2.7024448 -2.4032898 -0.7940371 -2.5830035 9.671934 -7.8591833 1.3169246 5.412703 5.8417363 -4.688182 4.3638396 1.7303303 -0.14632902 -7.9741645 1.2112551 -0.71509403 -6.034996 -5.599931 9.705338 11.095051 13.116908 -2.9910755 -4.7561674 -3.7289138 6.2188315 3.5894668 -2.7621083 4.39118 -2.396364 8.961553 -6.753661 -0.6488592 -0.4826708 -4.51281 -1.322313 -3.5347776 4.0503516 -0.45488852 0.012270719 -1.043173 -1.6743442 2.9054303 -13.501373 -11.937755 -0.26038855 8.631799 3.3945088 -0.45966327 -5.3464847 -5.4851294 -0.37191397 -8.73129 -0.35171518 -3.4192421 -5.377528 12.453472 -4.3106027 4.673439 1.8775951 0.30939263 10.475076 4.0166793 -0.32120907 -6.5761995 0.24616838 6.604535 -11.494862 9.637363 6.2869725 -4.084623 5.9254727 10.364254 -0.060902856 -14.628577 4.4380136 15.436222 5.040008 3.79074 -1.2438987 7.893392 9.653083 -5.8191624 -3.4327912 -4.82432 2.0288436 7.209198 -3.251554 -3.5485268 4.2069736 -10.249213 -0.5783125 7.856976 -3.5311418 -18.84634 4.880879 -3.4603336 -4.5247374 10.738266 1.2941275 -0.4917268 -8.971025 -5.533847 1.8267846 -6.396394 -2.3561187 3.755173 -7.177868 17.756607 9.802541 -5.670465 -5.0302963 -1.0029029 4.6022635 8.573394 0.9976175 -0.48925677 -3.8887837 5.885111 4.4948616 -6.6318045 5.081021 1.6950868 -2.7757487 -11.656503 -3.9983857 2.479637 -5.986087 -7.719685 6.934722 -0.83558106 0.08620924 6.590041 3.9032433 2.658843 1.8398993 -3.9313133 -0.7518648 8.735531 -2.4430234 -0.4039914 4.0740414 3.426847 -11.475787 1.3264107 4.5547776 3.9010034 0.5057331 3.8306274 -0.6274947 4.8855267 4.842171 0.009368464 9.682733 3.0420203 -3.4473755 7.41634 3.1197462 1.7485222 6.7089367 -1.6510674 0.58041704 -0.25675118 -9.901355 -3.6194768 2.6327434 -5.958081 -4.386409 3.8355172 -5.712442 0.65544426 -3.9051828 6.653121 5.5067816 1.1259713 -1.4908932 -3.0337725 5.1932487 -3.5692587 -3.215034 0.30320114 -7.30011 -1.8009683 -3.5991344 -6.876789 1.7134393 -4.64968 -5.4234185 1.839445 3.351553 -0.045453157 -2.4054236 6.574847 2.1208835 -1.5386257 7.8922973 -0.712661 3.2356844 5.562996 -7.2383757 4.834341 -3.8522215 0.11019863 -7.402345 -5.447689 1.2380841 -6.372409 2.841895 4.3777833 2.8270888 3.3297293 5.1867805 0.9145592 -3.9117098 0.29460287 13.890856 8.852414 -4.4634914 1.3993999 7.9087005 0.8468878 -7.0485115 -15.143512 -8.912627 -2.7886944 6.8568673 2.4275994 -9.113999 2.3358798 -0.033516873 10.599303 2.8719146 0.28129447 -3.4969368 11.9899845 0.5361325 -1.2729088 -12.531723 8.688054 1.8373885 7.4069433 7.7299204	Minocycline is a tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5. It has a role as an antibacterial drug and an Escherichia coli metabolite. It is a member of tetracyclines, a tetracenomycin and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline zwitterion.
14016228	2.4698756 7.1593294 -0.020923749 -2.132342 -2.2976518 -14.818673 -4.213138 -0.8500811 6.6275916 5.4233923 5.464707 -8.100288 -5.237361 12.821115 5.4341083 1.1957976 10.536831 -3.917472 -16.844501 10.758909 -7.455548 -11.023963 -7.9449625 -6.1028714 -7.611065 3.8809514 0.6781475 13.978421 0.39334124 -4.159352 2.1477852 1.9934932 3.9002178 8.9193 12.927266 0.38204935 -1.8211058 7.1991844 -0.35023838 -0.36790058 -10.451276 3.6214712 5.312258 -2.4718583 1.2700593 -3.3424063 4.460418 -1.5583439 -1.6327151 13.148423 6.8386016 -3.7456818 6.660074 0.29694635 7.269366 6.880431 -4.101025 7.2652817 -2.8528876 -0.11876779 2.8880036 -7.105604 -3.4229372 8.027947 -4.8893867 -2.3763037 2.6535778 5.4707246 0.5169117 -3.9921625 -1.0963827 4.3754296 -5.3292813 0.85727876 2.5527382 -9.362134 -11.334074 13.625173 6.0754256 6.5216856 -4.3834424 -6.9140954 -3.235239 6.125938 4.924881 -7.301403 4.5170383 -2.6076775 12.859245 -5.908664 2.346346 -5.2568617 -4.358837 3.3967636 -1.1240909 0.7708092 2.3305671 2.010683 -4.2184377 -2.8622603 4.9663363 -10.1806135 -13.389226 0.28692433 10.64194 4.754853 -6.8438487 -6.4414144 -2.848353 5.792594 -8.342117 3.0427008 6.5081525 -1.1287427 12.824733 -10.560883 -1.07584 2.3712626 8.540569 9.806033 6.8571486 3.1095042 -8.047494 -4.996526 10.010313 -16.058586 13.858825 7.563148 -11.165248 8.154565 1.0833805 3.2169952 -13.425542 6.160863 18.143608 7.141714 5.9602137 -0.33204857 11.937299 11.800663 -8.900722 -0.6514254 2.4761858 5.4133005 10.977326 -7.6113834 -7.8598056 8.369164 -8.913248 3.2911797 4.4628167 -1.2271409 -10.36569 2.8069887 1.8757389 3.1845226 13.484943 4.3623996 10.087789 -7.318077 -13.332468 1.5211674 -7.8546095 -3.0830762 -2.990006 -4.397169 20.280958 5.187629 -6.276615 -3.8273983 1.00456 5.4890637 6.8705444 -1.1782547 -2.198617 -1.1656221 4.381958 10.185753 -4.505295 4.245966 -3.6302457 3.3440752 -12.791988 -1.672471 5.9114933 -3.1014132 -0.862993 -3.880504 1.5114055 2.3126206 9.530324 4.3911486 5.555432 -0.5461487 -1.6527027 4.088169 6.2327003 -0.56482744 1.7602391 1.8763515 4.905266 -1.8500202 6.8594728 9.818001 4.6843104 3.4231443 -0.3248067 0.5303813 1.549736 8.046198 -0.06062668 0.86714125 -6.2877517 -4.8921638 2.7201836 5.568559 -1.1636156 -2.3873405 0.80880463 -2.9964254 4.306334 -8.27195 -5.159962 3.1844413 -1.3812915 -9.733689 -3.2024822 0.14968991 1.8431839 2.2417269 0.9849475 3.535085 5.276956 0.21951576 -1.9572216 3.3424754 5.263333 1.9782498 -5.47737 -6.666677 -5.8964415 -6.3061495 -6.2396083 2.3705697 -0.5226592 -1.2225244 2.2490082 0.99909574 -3.1987915 -4.4683104 3.5977921 5.2208624 -2.697173 5.864031 1.3758478 8.904068 4.9251266 -11.132608 -0.9345552 1.1309137 -7.970255 -2.1791992 -2.9493394 1.316547 -7.9032707 -5.0201063 3.09822 -0.2850389 6.9989085 1.5282024 -0.47687727 -1.7677608 -1.8212959 9.280664 14.172824 2.696125 -0.7407783 -2.6497157 0.21112171 -2.7742498 -8.706891 -7.65451 0.22568996 1.8924042 5.255316 -10.684571 -8.372268 -3.990155 13.208973 4.6277213 2.0797257 -4.5643263 16.380651 -1.1878908 0.36022526 -13.433991 1.372427 -6.565307 5.624466 6.6115336	2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-).
121596218	8.345484 18.305796 0.22290736 -23.293528 -0.38140294 -27.07743 -16.26459 9.442735 -15.8540745 9.290968 17.600864 -20.201624 -1.5838505 -3.867983 -2.5746772 -10.529279 5.221464 2.7284307 -13.465262 12.837013 -19.638186 -5.1406164 -19.347929 -19.17665 -6.6012216 5.9710226 10.382828 17.697258 -8.710693 -15.235547 0.8650641 -6.1398797 -0.6858356 12.898036 10.218098 2.938984 3.7539866 7.610874 3.6303213 15.04982 -15.07691 -4.5649877 7.4993763 2.9097514 -18.819086 -1.3912888 5.394251 -2.0548909 -9.362502 11.127607 17.941563 4.0186634 1.4126282 5.4684725 5.7806187 -0.9592619 5.8348384 0.39162433 -12.532576 -2.0645547 4.6326694 -6.658958 8.909461 9.952086 -11.3647785 11.856817 3.1968937 4.0934386 1.1404619 4.6042147 -0.038587213 13.831346 -16.115969 -0.40471077 -7.8647814 -4.1046963 -9.9149065 6.468388 5.2209682 20.648056 -18.346561 -15.684581 -7.209593 18.456635 9.750836 -15.948004 6.5617156 4.1739464 20.916395 -1.8424814 1.2711971 -3.9627464 -8.353479 11.864505 -7.364689 7.1100993 -4.8800898 -4.3400173 -15.632908 2.21551 3.9635808 -3.3368535 -19.183838 -9.680401 6.460795 -4.549899 -7.2951956 -10.292171 -4.417017 17.542341 -11.70512 -9.931797 -7.66972 7.963412 18.2896 -15.003337 6.8416357 9.305529 10.824942 16.316957 6.1800003 -2.4234262 -12.876168 0.2800194 14.9763775 -22.549145 25.611643 23.72361 4.6016655 6.9841757 23.605257 5.116396 -22.159584 21.014801 17.90451 -1.231271 -0.07021293 -4.483874 22.017118 3.8090036 -1.879672 -7.2665634 12.118468 17.51935 22.795446 -19.80242 -5.078842 18.847599 -16.354761 4.0449047 10.803068 -1.5807571 -11.920008 -0.5908797 -3.498169 -2.1562402 15.308617 7.9686785 15.154954 -10.096279 -23.703081 -2.5284445 -17.219543 -16.353203 1.9985787 -22.06303 34.520485 9.806584 -13.398557 -3.3014998 -12.344363 3.6901085 11.6199665 0.17216833 3.165519 -10.633347 16.953014 20.1967 -27.229746 -23.311274 20.790575 1.6748751 -13.492072 7.3181696 14.318053 3.4125743 -7.5022426 3.2336495 3.278441 15.332822 25.922085 11.94233 5.5333934 -12.381111 -18.294033 2.3358939 6.500325 5.056995 5.3264713 0.44667 -2.4129562 -15.714991 4.657953 13.663066 1.301417 -0.23713441 14.143083 10.231527 9.202065 20.865112 4.196722 2.6710923 0.17325042 -0.69087577 10.753835 8.2881365 -15.604393 -7.364134 1.6127689 0.82983667 12.342955 -4.9148264 -12.767818 -3.4378667 -18.783176 -0.5914605 -2.2277977 -2.5809944 -16.641178 11.335155 -5.934586 3.5355644 -12.824529 -3.9817324 9.417533 10.135589 6.831554 1.4832878 2.344386 1.9956965 8.290115 -5.841692 -11.791224 -1.3042401 -4.5144825 -12.755481 0.5105594 2.6813638 -16.527832 9.379866 22.327362 13.532079 6.210279 6.950979 -8.297731 8.1589 16.837105 -16.522203 5.807012 -11.047337 -2.3480644 -11.369146 -6.930907 1.7640336 -2.5376296 -2.5023384 -0.017818987 9.810883 19.211308 1.33634 -7.022627 1.2047002 6.818529 15.470859 25.239555 -12.349084 -2.2100248 -0.20630264 -14.130534 -5.9455113 -16.240427 -8.6430645 -9.92969 4.8821225 15.147812 -7.118805 3.3676395 -3.0873842 10.619574 -7.245579 22.163431 -3.1311655 17.831392 -6.9783525 -3.4895306 -20.250015 2.726328 -2.8746538 9.84094 11.475418	[des-Arg(9)]-bradykinin(1+) is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [des-Arg(9)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor B2 agonist. It is a conjugate acid of a [des-Arg(9)]-bradykinin.
5280886	3.3856578 8.523046 -0.2626798 -4.2818856 -1.1845187 -7.6609573 -4.3563695 2.774074 -3.8266025 6.1001196 5.0959797 -5.815915 -0.5283135 4.3920436 1.432828 -0.08855244 5.567342 1.7863429 -13.184917 5.1250772 -4.395509 -7.474618 -2.6300614 -8.9644375 -5.903628 6.6610103 3.688279 11.2127905 -2.3316197 -5.3383636 0.028531522 -4.2138996 -0.99544334 7.486465 12.558398 4.9750357 -1.6889894 8.397599 -3.1986525 2.9723146 -3.2019215 -4.181058 1.8755 0.3373303 -8.227482 0.750822 -0.3605662 3.0455153 -1.0887339 7.1619053 6.271824 1.2969028 6.990364 3.6116118 4.052835 -3.265459 -0.1714559 2.6378596 0.1487594 -4.1094112 1.7379258 -8.772302 1.1603163 11.349605 0.7711631 -2.3218126 1.7988931 0.8738037 2.5823343 -7.9035597 2.2262545 2.3114545 -6.475306 2.3775823 0.5619448 0.15246148 -5.744534 8.336089 2.7684383 1.3481462 -5.60788 -2.6849046 2.3285394 7.3238945 2.2354736 -3.581116 1.2680681 -0.3130285 9.470635 -6.075459 2.3796039 2.4452386 5.564724 -1.295718 -1.3051349 1.3126454 -0.3723146 -0.28428906 0.7607899 -0.38054204 4.8108215 0.19437596 -6.7052193 -3.0056672 -0.29531452 5.329566 -3.729701 1.8325789 1.825439 7.419312 -6.6219497 0.013604898 -5.7203097 -3.1023738 2.8725762 -3.1303926 -4.1843376 6.662823 6.225439 7.4297543 9.123215 2.3008757 -2.9909132 -0.12991372 6.2639284 -14.64951 8.51539 9.955352 -7.294026 6.7784877 7.6261587 -2.2243903 -6.9348793 3.346196 9.808681 -2.2561598 3.7509418 1.5580778 11.893525 4.462724 -2.8387077 0.7074306 1.7737626 6.0505877 9.329337 -10.549005 -5.0762076 9.211471 -8.09479 1.4462878 1.4640317 -0.5006453 -10.421956 2.4695985 -2.0219464 1.3899494 6.2818656 8.88793 13.088865 -4.373439 -12.934912 3.2905576 -2.9579525 -4.887344 3.2851286 -0.6532534 8.9651165 8.109645 -5.9549494 3.5844169 0.93125737 8.550051 0.83506656 1.3404105 -1.6553712 0.9146096 11.281713 6.5477285 -6.036301 -4.2317986 0.29628325 1.1548741 -8.625556 1.5401295 6.55644 2.1249723 -2.0922334 -4.4745708 4.358344 5.979906 4.659983 9.997879 0.63619584 -2.5259676 1.374105 6.446709 5.14559 4.2693434 4.873862 2.3880017 0.5903536 0.76537967 3.2596188 2.9423146 3.7342873 -3.2797382 0.43571755 -4.104529 2.2423186 0.31516832 0.99144655 1.9414458 2.5723016 -7.9701715 2.4120343 0.17686093 -1.6354468 -5.090523 4.242875 -4.996624 -1.4932829 3.652314 -3.6015632 6.1599317 -12.089826 -0.23917803 -8.147887 2.2021508 -3.34382 4.202272 4.2124844 0.06689957 -0.503579 -2.1523573 1.0146195 -0.82372665 9.371541 -1.1789477 -6.680443 -5.8942933 -3.136116 -2.1134942 0.57035565 -1.6033121 4.045784 2.2840047 -2.1480713 -1.4600188 -4.232484 3.9866178 8.054948 1.2037567 -3.1304104 4.129409 4.148426 -2.3062232 8.525433 -5.2272415 -8.111443 -2.0171819 1.0009059 -4.7039375 -3.0499897 -2.9598985 2.0199327 1.60683 6.6534185 -4.432012 7.6642585 -2.4095855 -3.8363018 -0.51929605 0.24442029 0.38442802 3.492451 9.930663 -1.6520752 -2.882633 4.3249006 -3.9223452 -5.365506 1.8415127 -0.21112707 0.36482412 6.11447 0.037200443 -2.642301 -2.9975562 7.8118477 4.7376947 3.6111736 -2.0526402 9.521206 -1.9876246 0.82649034 -7.8356814 3.2510302 -0.6345425 4.088731 3.6559038	11-epi-prostaglandin F2alpha is the prostaglandin F that is the 11-epimer of prostaglandin F2alpha. It has a role as a human metabolite. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 11-epi-prostaglandin F2alpha(1-).
2746	-1.7845781 5.5503397 -2.865668 -4.8294106 2.4081016 -7.3524523 -5.136885 3.8226972 -4.372499 2.0999885 4.7599745 -4.1126986 1.891756 1.3124778 3.0993052 -2.722644 2.6551511 -0.24081622 -7.7891784 3.9733782 -4.181348 -3.6422958 -0.8838738 -6.2518373 1.9399526 -1.6492379 0.81214213 5.505809 -1.9199188 -6.7081823 -0.7363556 -2.0760245 2.8558106 3.4392228 -0.49802563 5.9715614 2.3195932 3.2611117 1.5690291 2.0542681 -3.142406 4.020789 1.6826572 -3.105611 -2.8119676 -1.9034827 6.077124 -2.609818 -2.484709 4.4044104 7.038808 0.92417186 3.3636706 3.1700058 -0.719375 -2.3568416 -0.83378446 -3.3138413 -4.417141 -0.8172924 1.9454464 0.53849494 1.2577872 0.07215303 -3.725799 4.676673 1.0715653 0.6633924 -2.1896877 2.7736826 1.4940487 2.2978754 -5.114813 1.2680345 -3.6363142 0.030648783 -4.878653 2.3926032 5.2713227 7.154533 -0.67707837 -4.5094357 -0.84967935 2.2535405 -0.47011238 -2.9599936 0.34503466 -1.8746209 5.4529166 -0.6672802 -2.3201077 -4.681714 -1.4965335 4.4156184 1.0727671 0.8402711 2.0039997 -2.1915426 -7.2683167 -0.48681808 -1.3793331 -2.3985732 -4.876661 -2.4321926 2.1819015 -0.57090366 -0.52830815 -5.4439464 1.2608539 2.870998 -4.6250315 -4.160353 -4.8517637 -1.2829642 5.505945 -3.9125135 4.984839 3.6624372 0.12469582 6.0932846 0.84076494 -3.1570017 -2.9317157 -1.335479 8.104979 -4.926383 6.806718 6.324929 -0.59716177 2.1347866 6.102703 2.0115788 -7.9630365 5.348986 4.4517713 1.7395616 -4.8365655 -5.405692 3.55989 5.34913 0.013394281 -2.3551166 -0.01807487 3.0920663 9.069477 -7.220533 -2.1231456 3.4146247 -6.815187 0.72756255 8.387064 -4.6937337 -8.818568 2.3205717 -0.76123416 -1.9622984 3.5242283 -0.54587924 2.270269 -6.9882164 -2.97658 -2.3846328 -4.7693744 -2.9549284 5.2956085 -3.8500803 9.772717 4.8234572 -5.041563 -4.2578835 -0.82299924 -1.4365467 6.2466273 0.15376058 3.7712975 -3.8280017 5.4269114 1.9664817 -5.9733953 -1.6872401 7.871399 -1.4039128 -3.8668902 0.61163336 3.353428 2.2237294 -6.8642335 2.4190688 -1.4719615 0.81714654 8.018082 -2.8855524 -0.060973838 -2.2990692 -5.140808 -2.043488 3.5607002 0.8940126 0.41476208 -1.8366189 -1.4037023 -9.900878 1.028204 3.1585534 -0.34413528 1.6886549 2.9121776 -1.2280576 6.14773 3.2060714 -1.5890747 7.4005365 1.6020144 1.9037323 4.7514668 2.3984938 -4.1233444 2.4448285 -0.4010544 -2.0218642 3.0077732 -5.0739055 -8.706891 -1.4922299 -6.0682874 2.850465 5.8259873 -1.9024856 0.26453918 -1.3719628 -0.07703903 8.789444 -0.7070665 -3.2660644 -1.8188633 2.13372 -1.6781282 -0.48495013 0.8596263 -1.4365827 1.9428788 -2.0561688 -2.7504284 -0.29705387 -1.4612048 -3.3450253 4.1505213 -0.32860726 -4.274804 3.3879309 3.0898423 6.1315393 4.4527993 -0.28373766 -5.563439 1.0392263 4.7644906 -3.0432842 1.4500552 -6.0685906 -0.8861874 -3.5530887 -3.9044116 2.8379343 -4.797943 -0.6657746 -1.2908988 3.865554 2.0498064 2.4866567 1.6225175 -0.4870374 3.0228775 7.465166 8.265789 -5.582613 2.3511992 5.0372076 1.4290072 2.181406 -7.8168235 -5.64409 -1.6332682 6.517882 3.7095695 -2.91365 4.5091815 -0.74505305 3.529914 -3.063302 4.7272325 -0.78652906 5.9443383 -2.9852154 0.8879547 -5.9873915 1.8533585 1.1414024 0.71400803 3.7311904	Tacedinaline is a benzamide obtained by formal condensation of the carboxy group of 4-acetamidobenzoic acid with one of the amino groups of 1,2-phenylenediamine. An oral cytostatic drug with impressive differential activity against leukemic cells and normal stem-cells. Also used in combination therapy for selected tumors including non-smoll cell lung, pancreatic, breast, and colorectal cancers. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a member of acetamides, a member of benzamides and a substituted aniline. It derives from a 1,2-phenylenediamine.
36573	-1.0876634 2.1873999 -3.6944227 1.3993101 -3.5765245 0.4312356 0.09613984 0.35851464 0.29472178 0.8581753 1.2008681 -1.0920936 1.7587525 3.4889255 0.6865221 -1.4253842 1.864146 0.17307779 -4.307287 1.9712867 -1.8988613 -2.2730055 -1.8305644 -0.17653774 -2.090063 -0.4898779 -1.6769363 1.7332829 -0.9603995 -2.9253843 -2.1065512 -0.719504 2.0744426 4.0375137 1.4858235 1.9574417 0.266652 0.07350995 1.1634997 -0.2789909 0.9451964 0.4397738 1.708249 -1.8423377 -1.142721 -0.97316426 2.3970273 -1.543964 -1.1457578 -0.56381446 3.3176382 -0.4669283 1.7411445 2.1752355 0.1502784 1.4354067 -1.8231294 -2.283538 -0.8350206 -0.18096372 0.4253332 0.22922121 -1.0045366 1.9241029 -1.9315104 1.6605688 0.5753511 2.2789674 -0.39179048 0.519019 0.31787938 2.3925915 -1.5858139 -1.5418801 -0.008614659 -1.1249777 -2.3063188 2.659934 3.217856 3.4443932 0.47581387 -1.2811996 2.218212 3.4234033 -1.0625608 -1.1303962 1.4881011 -1.2897496 4.4884925 -2.114426 -1.1327304 -0.97728854 -0.17909767 0.6709132 -2.8348308 2.5897844 2.804949 -0.3368423 -1.2125803 0.3898099 -0.73034066 -3.0614476 -3.1590807 -0.27512327 2.920974 -0.26246357 1.0016383 -1.854522 -0.67630243 1.7659526 -2.141793 -0.18922678 -0.94818527 -1.4375807 0.8957494 0.99497324 0.038772047 -1.4108477 1.3026868 1.8808415 -0.99408937 -1.009618 -3.7837076 -1.8441204 2.2738783 -3.3609684 3.6317694 0.640406 1.0122228 2.636484 2.8507154 -0.6907079 -3.076316 0.27687544 3.904534 -0.081544854 2.4945288 -0.71675146 0.8454436 3.5175908 0.0022086725 0.73771626 -0.701929 2.1532824 3.378614 -0.25294897 -2.7777743 2.103912 -1.1564388 -1.6374916 0.9873063 -1.6286526 -4.8983803 0.44333088 -0.13041624 -1.4645863 2.246933 0.35257995 -1.5594507 -2.684349 1.3857822 1.540654 -3.7267375 1.1493754 0.58925027 -2.66612 3.5860121 2.1702824 -2.86147 -1.661854 -0.804805 -0.27145556 2.263984 -0.6028672 0.76904535 -1.4474471 1.5369029 1.187679 0.5210194 2.1066484 -0.1222879 1.4024935 -2.5106547 -1.4234182 -0.18299884 0.180942 -3.6615953 2.8293135 0.89071727 -0.38020575 3.0601842 1.9158585 1.1470696 -1.3432716 -0.11557025 -0.7267681 2.8345587 -0.26871186 0.08654265 -0.2647212 -0.5845234 -3.7680695 1.2249303 2.1300323 0.5351699 1.6740702 0.6970547 -2.5389135 1.5557994 1.8917418 0.4909232 3.4029853 2.051451 0.32297072 3.6461015 0.3067495 -0.8248723 2.0138235 -1.1054962 1.302637 1.4283378 -4.941771 -0.2984884 -0.7665701 -3.1647735 -2.628569 1.9459467 -2.5790627 0.41317016 -1.0452688 1.0306673 3.9081292 2.7623513 -0.4159914 0.5920644 0.22492895 -1.4147753 0.8527097 1.0885739 -1.490369 -0.37847468 -3.6722593 -2.9253044 0.97778016 -2.4387827 -2.6112545 2.8222575 -0.0068494976 -3.09717 -1.4837601 1.441121 1.0330489 1.4822817 0.9671161 -1.0774583 1.11803 1.0271889 -1.2231666 0.7061266 -1.4896445 -1.248262 0.26616564 -2.9777014 1.3761913 -2.3489616 -1.6898981 0.44180247 -0.35848886 1.5245222 1.2348886 0.28876916 -0.3443027 -0.47206935 2.9828386 2.2124689 -2.966464 1.7685313 2.8830075 0.8107581 -2.4940238 -3.7732346 -2.9138212 -2.6692626 3.2869005 3.3527725 -2.5208135 -1.7925699 1.7093561 1.7000811 1.3947698 0.7651311 -0.30226898 3.631958 -0.5009326 0.90668356 -1.5165086 2.2515204 0.5391368 -0.53314024 0.5826684	Acesulfame is a sulfamate ester that is 1,2,3-oxathiazin-4(3H)-one 2,2-dioxide substituted by a methyl group at position 6. It has a role as a xenobiotic, an environmental contaminant and a sweetening agent. It is a sulfamate ester, an organonitrogen heterocyclic compound, an oxacycle and an organic heteromonocyclic compound.
5282432	-1.2546196 5.5063186 -1.331989 -2.9829051 2.4267397 -3.787076 -7.750911 2.9993572 -5.038231 3.0247617 5.8958054 -6.277006 1.1156698 4.5803967 2.9861188 -2.4070852 1.0073086 1.8250064 -9.562809 3.8043869 -5.471714 0.28660107 -1.704323 -6.918988 -1.8858666 2.3476624 -2.1419644 7.94646 -3.155345 -7.386578 -0.27950498 -1.9542062 1.6083002 4.0641074 2.748402 2.4208772 2.097484 5.246419 0.42784968 0.30010888 -2.7558002 -0.18275644 2.1674275 -1.4030443 -5.224682 -2.2725904 5.138618 -3.4209251 -0.40529966 1.7191511 6.681929 -0.07215893 4.1932406 2.8305564 -0.034347586 -1.8559835 -1.3335825 -4.681882 -3.8839378 -1.6874515 -1.1930642 -4.194144 1.5341693 6.563614 -0.3278777 1.2710185 -1.5738885 -1.9612211 0.2556696 1.568422 -0.9028686 1.7448378 -3.9013717 1.7058676 -2.9812157 1.6646253 -4.2400236 4.98434 3.625819 4.803743 -0.46434027 -0.16204575 2.7860165 3.4417536 -1.7541541 -1.9888511 1.7586957 -1.1535405 8.673576 -2.861247 -1.8449721 -3.445684 2.4455352 0.31251198 0.05689248 0.7092091 -0.7724701 -1.24915 -1.6211784 1.353818 -1.5421934 0.1304182 -3.1581268 -1.7385385 0.3740515 1.9334637 2.3801637 -3.1174512 0.13294235 6.5469236 -1.9240474 -2.764263 -6.192823 -2.1537678 3.6366491 -1.962333 2.7412307 3.0658364 3.4057367 5.477202 3.4391553 -0.71370304 -4.276995 -0.12090351 5.681163 -7.9860897 7.45385 5.952003 1.9679558 3.4482045 6.1861076 -2.0115182 -6.725354 4.727491 5.6687016 2.604476 -0.8626693 -2.8950865 4.2503676 4.418447 -1.3887244 1.5327295 0.8346312 3.4157827 9.297848 -8.727798 -2.3426778 5.3196807 -6.233033 2.7949758 6.463432 -2.709431 -8.907237 2.213603 -2.654318 0.9144083 2.9383347 2.736516 4.930108 -6.326887 -3.6929846 -0.74994344 -6.3654113 -3.2159193 4.588152 -4.3449364 9.919767 6.3467155 -3.773426 0.023230359 0.11667344 -0.7340717 4.6809797 -0.23457196 3.5463278 -3.3437326 5.238762 0.29294714 -5.7154913 -3.6106489 5.448895 -0.38442802 -3.3737109 -1.8334858 6.3166213 1.3073097 -6.5184984 2.0210989 -1.0687662 1.6187549 7.0945206 0.79321766 -1.1343083 -2.632884 -2.2091162 -1.5696042 0.48012915 -0.4963456 1.778998 -0.4696755 0.8669624 -6.2192564 1.4870028 3.3483477 -0.43406343 0.1350531 0.8574605 -2.7929242 5.04416 2.9541318 -2.0110593 4.309165 4.2847657 0.6598759 4.8478184 2.5834727 -3.4622827 3.0060499 0.2821597 -1.3117073 2.6099906 -7.074549 -6.141368 -2.4940014 -10.732104 1.7076064 2.4400556 -2.823743 0.40054712 -1.080601 1.1182045 7.2172346 -0.13764474 -2.2802262 -1.4068711 1.5724757 0.7515634 1.5643964 0.022705078 -0.19396003 1.4753413 -4.408392 -1.8422017 -0.8213805 -0.25032613 -1.5309535 5.1052847 -1.0064385 -5.9636383 2.2444997 3.4868135 4.2402806 6.163524 -0.54845136 -2.9017365 0.22704938 3.1450365 -5.8190575 -2.7658627 -5.643656 -0.103007585 -0.94134825 -5.7861767 -0.22413993 -1.3344041 -1.3001018 -1.0793574 -1.2349787 2.69881 3.4352825 0.06440188 -2.8138633 3.6293924 5.55201 8.719249 -3.021425 1.8272896 1.2574737 -0.0773241 -1.9756254 -4.2521806 -6.0892534 -5.1747603 4.5202656 5.1966105 -0.62726694 3.2870293 -2.623654 2.683902 1.075716 4.7125793 2.7741642 5.2866693 -4.047752 3.1613052 -3.5815208 0.7861017 1.1674762 1.2296257 2.6676626	Neticonazole hydrochloride is a hydrochloride resulting from the formal reaction of equimolar amounts of neticonazole and hydrogen chloride. An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a hydrochloride, an imidazole antifungal drug and a conazole antifungal drug. It contains a neticonazole(1+).
5284389	3.8250167 8.25437 1.1005231 -5.920558 -0.8340555 -10.068124 -7.3542814 3.8892207 -3.2486534 3.9170415 13.485653 -10.791028 2.9562356 3.437924 1.9131143 -2.560844 -1.6013219 0.32137626 -10.030181 4.5130267 -7.5091205 -7.570484 -0.4389361 -9.287024 -6.6107044 0.7514044 1.0618752 9.396854 -4.8630195 -5.5062637 -2.442614 -5.1068683 0.33442068 4.5511904 5.1635113 7.3705683 -1.2298112 7.7991333 0.7557753 4.883863 -2.1279252 -3.7658215 -1.8254508 -3.251188 -1.7284162 0.7704677 5.063594 -3.3039324 -1.6040084 2.3555102 10.200774 -0.89073664 3.257888 6.3082185 2.911256 -3.769068 0.82194734 -1.4371371 -4.525217 -1.0107073 -0.5106727 -3.626397 0.1534251 5.07864 2.4877872 3.3256657 4.9170732 2.6772077 2.6791015 -0.5959914 2.577628 -1.7862644 -2.9397209 2.6586685 -3.9821358 -4.2600093 -5.6322317 7.9053802 10.141057 3.1281416 -3.4272652 -5.7647505 -2.1516857 4.161045 3.5978584 -5.4224133 -2.2278082 0.8065986 10.2172785 -0.33354214 -0.9448352 0.16302122 1.843926 1.3936626 -1.5277779 2.3901498 5.0321717 -3.041972 -1.3294711 2.524053 1.9823245 -0.48002753 -4.829738 -2.1112528 -6.0730243 2.0487523 0.06271257 -5.7622285 4.796381 3.4607599 -7.648172 -1.8072246 -6.249019 -0.71780837 1.987747 -1.9731048 -6.209276 2.4330306 3.751852 7.711026 8.613296 -0.8061973 -4.0706925 -6.91763 7.0275617 -9.567353 9.385382 8.836676 -2.7832973 2.7198884 3.309976 -7.7273226 -8.621165 4.5814686 4.07955 2.2375145 2.440843 -5.4080057 9.75546 3.0870283 0.35620743 -0.51190513 -2.9947786 5.281074 11.0501795 -10.739766 -1.4701394 9.115593 -3.205004 0.06940904 2.1013255 -2.0977213 -9.309553 -0.5416579 1.431165 0.8471542 4.1510215 4.588864 4.4114194 -2.0124276 -7.655824 3.1509619 -4.608137 -4.0346675 5.4723077 -2.7763982 7.5552 9.360517 -7.786149 -3.1213 3.2681353 8.41845 3.1673431 -2.2205648 2.3612225 -1.6522889 12.796391 6.344548 -6.772729 -3.3855188 3.101877 0.6717596 -8.261009 -2.6732376 3.1009114 2.416682 -8.105483 4.512972 1.3775077 3.6490676 4.8041306 9.047695 -1.174294 -3.0857103 -6.5069675 -0.48934415 4.88225 -0.02916272 0.11846784 0.36390972 -4.5116878 -4.337743 4.534624 4.3524475 -0.33851862 -3.3302488 1.9214202 -2.936808 4.1640916 4.3820853 -5.087175 3.9193208 1.421663 -0.07997014 2.4640052 -2.0565276 -1.7500633 -1.1725651 0.9239747 -1.4126759 0.5181697 -0.13929188 -6.582078 -1.003584 -8.305775 0.26589194 8.329456 -5.294374 -0.08492985 -2.0649576 2.3867476 9.47344 1.1336148 -3.127571 2.8603852 0.1807002 -0.8996889 0.6725364 0.28044 0.27936015 0.98443073 -4.4990687 -0.97302544 -0.012930751 2.9222872 0.37171662 5.2350135 0.6203303 -6.5587974 4.883835 1.2946304 6.9223437 5.995547 -2.4951553 -5.9512963 -5.262156 6.1838484 -6.0497046 -0.054240916 -7.662624 3.8866324 -4.5425124 -1.7955378 0.4773163 -3.0385983 1.5668564 1.4199036 0.67036474 5.743868 2.5341823 1.6151863 -3.2627082 5.2110863 9.089237 8.90209 -0.6885402 6.2929974 1.542902 4.954195 -3.1336868 -11.024261 -1.9031336 -6.4994264 3.9489198 7.279239 0.31186688 2.212249 -1.2405679 3.5189552 2.38752 9.369513 5.516142 4.545973 -5.687271 5.967622 -3.7654328 0.02433794 -0.4688599 2.5504448 4.066863	2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate is an enoate ester obtained by formal condensation of the carboxy group of 3-methylacrylic acid with the phenolic hydroxy group of 2,4-dinitro-6-(octan-2-yl)phenol. It is a C-nitro compound and an enoate ester.
5460908	0.7452433 1.3015022 0.1244587 -2.41117 -2.4885097 -3.849603 -1.5118148 0.020964926 -2.348767 0.78712296 2.6625812 -4.49893 0.6366732 -0.22881687 -1.8839447 -1.6768955 -1.9185957 -1.1383808 -3.2618253 1.4091866 -3.9689755 -2.8345387 -1.0794406 -2.5027447 -1.6852794 1.208807 0.4123699 2.1464767 -0.8298692 -2.4009352 0.22715253 -3.3205492 -1.2807815 2.3306775 2.9034543 0.615788 -1.6169025 1.5443816 0.09167002 3.5609276 -1.2190098 -1.1712623 -0.9371241 -1.2866577 -2.3571281 -0.31981212 -0.3890969 0.5327625 -1.0772324 2.5167994 3.188495 0.6820949 -0.011268608 1.9990124 1.1346145 0.23843351 1.7350624 -0.2372395 -1.4635012 -1.4859035 -1.0089786 -2.79944 1.8120257 3.6267567 -0.7559603 1.2973679 2.7331977 1.4808248 -0.36488122 -0.19082949 -0.03964468 2.245737 -3.4191804 -1.929059 -1.6426041 -0.4263137 -1.47301 0.8011146 -0.24482381 2.3473637 -1.9109747 -0.57182324 -1.2106304 2.4202957 1.609504 -1.9245447 0.21126375 1.2504742 2.6066005 0.11812149 -0.6551221 -0.045254707 -1.4713075 0.36697775 -1.2518437 2.9997668 0.26348543 1.3016846 -1.6231214 0.211663 1.8796165 -0.36230502 -1.0738358 -0.996746 -0.98609823 -1.2777963 -0.30723953 0.09064536 -1.2961082 1.0892088 -0.7751938 -2.7292392 -3.0335999 0.11230915 1.6763445 -0.032523617 1.7994405 1.6306812 2.1151335 1.7803605 1.7771728 -0.48355883 -2.123156 0.3031958 0.65581346 -2.0415776 3.3379173 3.8558273 0.26360658 -0.61923265 4.3985715 -0.39361915 -2.6271703 1.6988785 2.0333712 -0.14828788 0.010372713 0.38450187 4.4602575 -0.93748045 -0.9286788 -0.76706165 -1.0570135 1.7917012 3.1557825 -3.6866617 -0.27120024 1.4460244 -0.26382574 0.2922651 -1.0257109 0.033473462 -3.9048648 0.41362694 0.7515343 -0.37050146 2.168288 1.5774411 1.6483092 -0.9804905 -2.3299413 0.66174954 -0.53667593 -3.36805 0.79874074 -2.4447844 3.1348326 1.9702652 -1.8711221 0.3633146 -1.0047826 3.4475899 -0.03276202 1.1762844 -1.0462482 -1.299244 3.6174564 3.2124314 -2.287303 -5.424073 2.2050662 0.11311 -2.0891595 0.63849795 2.3864279 -0.09426835 -1.7707651 1.0435938 1.9833614 2.8972518 2.1753788 3.2345126 0.3743702 -1.4564135 -0.5888188 -0.1419379 1.6414882 1.3072985 0.16173297 -1.1531426 -1.2960341 -0.08565165 1.5118088 1.9092503 -0.22609004 -0.7312363 1.6556472 0.503275 1.7691481 1.2149887 0.28503785 -1.1438718 0.13768363 0.90538764 1.0531746 1.4527915 -2.032792 -0.516236 0.83114815 0.4496801 -0.4921814 -0.4588042 -1.8796009 1.2856796 -5.284067 0.26874408 -1.1262738 -0.0001886636 -2.732698 1.8374596 0.59748626 2.58072 -1.8681787 -1.9645258 2.7281208 0.3503261 2.3067062 -1.0834359 -0.070512146 -0.30147547 0.030784149 1.0945774 1.2643577 -0.40191996 0.9566517 -1.133687 -0.76855475 -0.19570655 -1.9362128 -0.15160447 1.8966647 1.1279755 -0.9863617 1.4749687 -0.68753916 0.20540549 1.1245582 -0.86550415 0.63135475 0.3444279 0.8300319 -0.91189677 -0.28045633 0.043102242 1.3185158 1.6231873 1.1368108 0.67672414 2.6701813 -0.97777325 -0.26003417 -1.2910426 0.8376758 0.7903947 2.4891486 -0.6606773 1.6742754 -0.0051456243 -0.11329004 -1.3670523 -1.500734 -0.34710974 -1.1833233 1.4144258 3.2958267 0.22725505 0.35483462 0.34665996 0.78543895 -0.5300844 4.76949 0.41567102 1.9489626 -3.4862828 -1.4544259 -3.5214555 -1.3579129 0.30740556 0.69044006 1.1813829	D-isoleucinate is the D-enantiomer of isoleucinate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-isoleucine. It is an enantiomer of a L-isoleucinate.
165007	0.38666022 10.088673 1.7330186 -2.749007 -2.7351806 -10.818316 -2.3193023 3.1063182 -0.24300367 2.573578 6.071082 -6.668431 -2.0952306 2.797811 -0.27643695 0.06900613 0.24556653 -0.61678684 -12.401516 5.570981 -7.0499363 -7.6916738 -4.4996676 -4.9480534 -5.5125628 3.159405 1.8283588 5.1609273 -2.7968721 -6.3687863 0.082581714 -2.9340794 -0.8558216 4.572855 6.4516826 5.294185 -1.2321992 5.413304 -3.5865545 2.6721387 -4.9760785 0.2073551 -2.3787396 -3.2645392 -4.830145 2.4165637 1.3672833 2.469987 -2.412314 4.2103243 6.534255 1.2594063 2.4193242 2.484596 5.526012 -0.30021667 1.5920272 2.7946432 -2.9970162 -3.765764 0.23586646 -6.4876328 5.743457 7.2594795 -1.6594687 0.39044446 3.4516273 0.018633515 -0.23756784 1.8172566 1.6147648 6.1741652 -5.3492227 2.150846 -2.3798597 0.098850675 -5.063824 2.5681756 0.679837 3.6581473 -3.0428061 -4.350645 -0.23552729 1.6116493 1.1093314 -4.683082 6.136116 3.8350725 7.644408 -0.4858058 -1.0629324 -3.632784 1.3460785 0.97897416 0.7484306 4.5515947 3.444003 -0.007994076 -0.97342306 1.0548685 5.906398 2.186405 -5.8477755 -5.104483 -0.32747078 -4.610907 -3.5117507 4.6696334 0.89745694 2.924359 -2.6173146 -5.0581474 -3.521297 -0.24057357 4.858091 -1.8318965 -3.5895345 1.8022211 3.2541018 3.9074466 3.4407277 2.896554 -9.910912 0.5531839 1.7263838 -3.6857018 6.5400424 8.888808 -2.7417665 3.3851085 3.9959052 3.7918718 -6.367762 4.56864 8.983331 -1.8349732 1.3632476 -0.40423134 10.879839 1.3430018 -2.6144934 -0.8823821 -0.6309512 4.734882 8.988491 -9.449783 -1.330774 5.7527256 -3.0465844 1.9332948 3.3393188 0.9234574 -9.215083 1.0212219 1.604249 3.5458577 7.258706 6.7246823 7.225978 -2.5725553 -5.4378114 0.87961686 -4.3664937 -3.6812909 1.8806055 -1.0086961 10.3341055 -0.49276406 -3.293549 2.1036994 1.1083691 6.8799148 3.8886461 -3.2239397 -3.914811 0.1971733 10.65844 7.4181023 -1.6210287 -5.97985 -2.5978382 -1.3395734 -6.3346705 2.0709026 3.527079 0.34032816 1.801279 -0.78320086 3.574934 1.9145638 3.0258117 6.6193185 2.5537922 -2.5555048 0.8450021 3.6426525 4.012026 1.4555676 -2.723081 -1.9475924 -3.0100386 1.2095687 5.1181355 2.9835715 5.0230713 0.5779034 -1.0782948 1.1412473 3.824101 3.0748467 5.305409 -1.3657911 -1.0535548 0.95669174 -0.924447 2.8636246 -3.2966619 2.515313 7.3371515 -1.9255289 -3.1667721 0.4821779 -0.07789163 4.268841 -6.1448216 -2.1109865 -3.323504 3.4251566 -4.149328 3.4507022 0.8562982 3.581096 -2.699223 1.0086592 2.0393198 -4.6382627 3.1785908 -1.4169258 -4.485467 -3.6585991 -0.21678738 0.28470367 1.1396698 -1.929771 7.799821 0.2879371 -4.1058183 -1.5529822 -0.2508497 2.0811443 4.8232045 1.9658684 3.7094578e-06 3.8964093 0.39164326 -0.6158168 1.1851895 -4.523564 -1.4831951 3.3524222 1.4534615 -4.1164966 -0.011940628 -1.506648 2.1060088 0.24233037 3.894683 -0.7775457 4.0508776 -6.1217003 1.7736108 0.5767122 -2.6846285 -3.0557547 8.901262 8.650599 -2.1681173 -7.080405 0.69277215 1.2989597 1.1764352 -0.4749652 -1.3048834 1.2766204 7.6371026 -3.1728735 -1.7946343 0.69540644 5.3324723 1.865964 3.7839458 -2.5615149 6.9717135 -6.969376 -0.9856269 -6.2492743 -3.9590127 2.1677284 5.313232 4.227172	Sedoheptulose 7-phosphate is a ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position. It is an intermediate metabolite in the pentose phosphate pathway. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 7-phosphate(2-).
16850	-2.2266486 5.0349193 -2.6912425 -2.910612 0.937126 -10.320728 -6.8910265 3.6935081 -2.640902 0.8810486 6.6395245 -8.028693 2.3634481 10.110476 7.0261064 -1.4692409 4.348617 3.270055 -10.240112 2.7809422 -3.134305 -5.806733 -0.37769926 -5.9129615 2.7522557 -0.303908 -2.5018039 9.088818 -2.453141 -5.4788046 -0.8477955 -4.465747 4.582315 3.9593878 -1.2508657 4.9351387 2.034702 1.941822 -0.07353475 -2.6880388 -3.1361241 2.5120661 5.324259 -8.218119 0.45629337 -5.1460347 8.777357 -3.803651 0.5636885 3.8367562 7.019576 -0.620041 4.5849423 5.027745 -4.2512636 2.1484706 -7.573683 -4.8111525 -3.1906712 -0.36020076 -1.3893598 -0.5615995 -3.83807 2.256033 -0.65218484 -0.6373463 1.0495064 0.9780706 -3.8608646 5.162012 2.2147434 -0.39066637 1.5147731 1.6095698 -1.0131109 -4.275175 -5.902681 9.963072 9.777289 8.5121 5.138316 -4.2527537 1.4986818 1.1618308 -1.3310027 -2.5149522 1.3761336 -4.8923693 10.166748 -2.7851295 -0.59872246 -8.48062 -2.5501707 -0.75453097 2.103546 2.9090323 0.46838212 1.3271921 -8.967115 -0.6141986 -3.5004678 -7.64896 -8.102589 -1.8261334 5.794931 3.2231152 -0.36763626 -6.266319 2.5860233 0.24247131 -4.130222 -3.969721 -1.8267193 -2.3967094 9.103171 -3.5314367 3.475312 -1.886328 2.2947419 8.333564 2.2383018 -0.50211066 -6.154321 -1.2930732 11.408986 -8.501978 5.015227 6.9905844 -1.0626462 1.5711983 3.1338804 0.31875676 -9.569974 -0.41509402 10.681388 7.3605123 -3.2522037 -4.7355947 1.4971387 7.249507 -2.5635185 -1.0855275 -0.18997109 3.8475785 10.333839 -7.232656 -3.5037189 0.199835 -7.37677 0.47451848 10.669678 -5.4621134 -15.700228 2.721107 -1.8864232 0.6847751 4.365169 -1.089983 -2.2341666 -8.2549515 0.61263233 -0.15939975 -3.3072689 -4.4186077 6.277539 -1.810156 13.657932 3.8018188 -4.492467 -7.8070836 -1.6034225 1.2576864 8.595393 -3.0808086 2.5817797 -3.4772315 4.0924563 0.07325473 -5.9639683 5.107476 5.4151697 -1.543242 -10.85349 -4.3643517 4.332433 -0.06782516 -9.5259285 4.89159 -1.5503772 1.8665442 8.603236 -3.0259352 -0.3447489 -0.6201751 -6.8925304 -3.2767994 7.197247 -2.7399688 -1.2026862 -1.4719787 3.0168211 -12.399581 2.1730137 4.0208364 1.5777119 0.9862189 0.17287698 -4.795382 7.252243 2.635812 -0.98541546 9.085921 1.6006167 -1.5735493 5.38432 0.6154117 -1.8584225 3.9000158 -0.98631674 -3.376221 5.359678 -12.651844 -7.1826887 -3.6858482 -7.0020437 -1.9218315 7.9496136 -5.2161155 3.00879 -3.9288006 4.976898 11.761491 6.7937603 -2.4277964 -3.0517294 -0.53743595 -3.3019328 2.2776055 -0.6562485 -4.363586 -0.32993814 -7.6353106 -8.738199 2.1081479 -0.4424163 -4.1529293 4.9560113 0.17053767 -5.6449666 0.8471774 3.8828058 9.762806 3.6108217 -0.07429082 -4.6401043 -0.2858985 4.079282 -3.5952365 -0.67085016 -8.927431 -0.5070578 -5.0930758 -6.185353 4.6840386 -9.447612 -1.5332577 -0.7942827 1.1014245 0.8237959 4.9465632 4.662175 -4.292821 -0.28708023 13.820034 12.094855 -4.707742 4.7148476 9.394247 -0.5426787 -1.2253213 -11.787221 -9.7459955 -6.2313304 10.062859 5.7203007 -4.47011 1.9176325 -0.68378276 8.882214 0.58320075 1.2461486 2.740956 9.518992 -2.5453453 2.7781363 -5.7711606 4.553152 -3.07458 2.7718623 6.2462997	Fluorescein is a xanthene dye that is highly fluorescent, detectable even when present in minute quantities. Used forensically to detect traces of blood, in analytical chemistry as an indicator in silver nitrate titrations and in microscopy. It has a role as a radioopaque medium and a fluorescent dye. It is a xanthene dye, a gamma-lactone, a polyphenol, an oxaspiro compound, a member of 2-benzofurans and an organic heteropentacyclic compound. It derives from a fluoran.
86289706	2.194237 4.1694303 1.3805864 -7.4202533 -0.111549646 -10.125319 -2.3848052 4.9719715 -1.614706 4.4928293 5.449808 -8.937126 -1.4043751 1.6368066 0.109500825 -1.7161409 1.5397967 2.2536016 -17.038727 3.879274 -7.3233156 -9.087662 -2.8834143 -13.905917 -6.3679414 7.642269 1.4367193 13.622609 -4.3669324 -6.1521497 2.1352684 -4.514533 -0.2565257 8.334968 14.317568 5.9263234 -5.7739773 14.618893 -3.4000108 5.6218944 -5.3287168 -6.5203032 -0.7669654 -2.0331047 -8.993935 -0.8196785 -1.9570814 3.0982182 -0.20416185 11.07885 8.364317 0.9199335 7.512895 3.70456 7.857154 -5.813935 -0.07258542 3.6551723 0.16771239 -3.1790853 -0.9285507 -10.652713 1.0044014 14.719043 2.151029 -0.16307522 1.2712966 2.257597 3.9462032 -7.122762 0.4802028 1.178439 -9.02767 6.6420665 -1.937116 -1.7822523 -7.6351047 10.228324 2.7837594 4.6794167 -11.244165 -3.1697638 -0.6083035 8.2814865 3.9584994 -3.6783473 2.808393 1.7608044 13.770064 -6.832877 0.8457128 4.417836 5.949474 -0.23674935 -1.2648814 -1.8079302 1.7282741 -0.5617119 3.7515566 4.700991 7.826362 2.2697806 -7.892869 -1.8576282 -3.3508754 6.9598546 -1.3271887 0.5097374 2.6712399 9.590137 -6.8825526 4.8410344 -6.473662 -2.489643 6.2268186 -4.9957137 -3.0007572 6.76365 8.637591 11.068326 12.73824 3.8898408 -7.1738353 -1.55352 5.042821 -20.248404 12.059777 12.340814 -6.334754 6.5372767 9.397854 -6.2519493 -9.899889 8.279156 12.222304 -1.4328473 5.8189 2.1980946 16.186478 4.777753 -7.8943276 1.2125394 0.36632627 5.504138 14.601931 -15.9428005 -8.445268 15.031036 -11.327949 0.96915674 4.1867275 0.66889995 -9.499488 4.0973935 -3.8443458 4.457848 9.850357 11.652909 17.826502 -3.7167082 -14.746239 2.6429849 -6.652217 -6.8664117 5.855218 0.384494 12.805194 13.292586 -7.0817103 4.9840193 4.8914466 11.843601 -0.05676754 1.2626654 -3.3575232 -1.5187036 15.645922 7.7702675 -12.194815 -11.063565 -0.4306921 0.69203055 -8.245307 1.4158987 7.3255615 3.549044 -2.6750748 -2.5597193 4.870239 8.107532 5.3680577 13.387074 -0.94561404 -0.9567357 0.7740731 4.373911 2.8975875 5.727874 6.6570134 3.3560293 -5.057328 1.1140963 5.389016 7.135204 3.408545 -7.17572 0.87985355 -1.7721776 0.52339166 1.1778688 -2.181757 -1.5065796 0.8943084 -9.704958 -0.4321451 1.0979265 -4.717273 -2.650841 7.563333 -4.866153 -3.543188 5.2513623 -5.8564205 6.752332 -16.800154 0.39861664 -9.016358 1.7708863 -4.18565 8.354044 1.5704604 2.8869684 -4.0058236 -2.820356 -0.5486175 -0.43228006 12.968217 -0.2419919 -8.307983 -2.5936964 -3.9886518 -2.9176834 1.5220999 -1.5908034 5.095681 4.755439 1.2390373 -3.4937053 -5.254968 4.1986356 7.7249074 0.12444177 -3.2059922 4.2503285 2.8982882 -0.5476424 7.1130013 -10.684212 -7.0666075 -1.496144 -2.3239074 -5.7267175 -1.3735858 -3.3753417 4.436648 -0.051014267 5.014307 -5.6073766 8.9528885 -3.0368075 -4.9884133 -4.1932945 1.2662253 1.7560259 4.692649 13.302442 -3.4671626 -5.4559894 6.137179 -3.1919045 -6.3500814 -1.1105332 -1.1902236 -1.0472966 7.6867948 0.46808678 -1.9979328 -2.7581906 9.220205 6.419181 6.675752 -1.4235696 10.277544 -2.4150908 1.9400598 -11.995712 4.005678 -1.5992802 5.145833 6.1051183	Ascr#35 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,19R)-19-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,19R)-19-hydroxyicos-2-enoic acid. It is a conjugate acid of an ascr#35(1-).
56936304	3.7295911 8.087401 4.2804523 -11.554096 1.2703257 -8.040529 -5.7386813 7.886568 -8.182513 5.884859 10.064497 -11.1727915 2.904296 -5.0781913 -2.7871995 -6.279898 0.2988598 9.328362 -14.786407 -0.7210901 -6.890833 -4.058549 1.5385623 -18.442749 -3.8604407 9.5958805 0.7348465 13.629665 -9.046471 -9.066571 1.8350656 -8.5560465 -3.1023815 8.368223 11.985766 8.675622 -7.1595135 20.378204 -2.1027389 10.569582 -3.4175622 -12.750776 -1.4607954 -5.4538403 -15.228755 0.040443003 -3.7622273 6.4347553 -2.0154755 10.660475 11.428758 6.179961 9.076964 8.218147 6.917536 -10.80811 2.3224502 -1.9645209 -0.19132827 -4.899792 -2.9137735 -16.09815 1.3824153 19.276293 7.9125395 1.7434293 0.43991318 -2.2896795 7.459412 -3.2424502 -0.14350483 -1.4115177 -7.9443307 8.543297 -4.0224695 0.73702633 -3.368972 10.411368 3.069586 3.0065212 -10.268676 -2.1956882 0.37496978 11.090382 3.9671316 -0.09254515 5.2032857 5.7828603 19.206226 -10.41491 4.507835 8.759774 8.968219 -1.445083 0.6262739 -1.664105 3.6398497 -0.24875498 8.613776 9.594607 8.247139 5.948648 -8.037701 -1.6907876 -14.355305 7.4220886 2.4325895 1.0581455 5.020614 13.787538 -6.6030602 6.8380017 -13.27745 -3.3006222 1.2916226 0.34511006 -4.500343 6.7499685 9.4893265 13.384026 17.798145 4.6915636 -7.8817215 -1.5554986 7.0305066 -23.74835 12.060313 17.818354 1.7756977 11.428025 17.27756 -10.035667 -6.803547 7.6592517 12.315042 -3.377172 5.8039684 5.077946 21.105593 1.8681506 -10.821095 1.490978 0.19243687 6.9792233 17.163473 -24.14811 -7.300617 16.58774 -13.202477 2.4057918 4.0880237 0.43473995 -11.74206 4.1825895 -7.2534423 5.4305573 9.286459 16.347763 24.124243 -2.695879 -17.465351 3.578582 -8.315083 -11.519261 11.49434 1.0236201 10.25328 14.484364 -8.732608 12.105086 7.5289345 13.46299 -2.4431376 2.66818 -4.2508597 -0.70451117 21.39365 8.568273 -18.441156 -18.59578 2.0074286 1.910529 -7.8426986 2.946644 10.766232 6.6996593 -3.382811 1.7564675 7.901434 12.906352 3.3289666 20.650068 -2.9149892 -0.86038095 -0.1300037 1.741154 4.186788 10.832235 7.63306 3.3046737 -10.016605 -1.0102738 5.550694 6.068367 3.2261891 -10.593916 1.4502319 0.25017637 0.54081875 2.4315128 -7.5176945 -0.78942055 8.250984 -14.40644 0.70281076 -1.4749398 -9.368275 -4.2847266 14.959377 -5.1162086 -5.3732686 10.857475 -9.2146845 8.979961 -28.053343 4.491335 -8.316016 1.6639867 -10.041934 10.012757 2.9892266 3.6967013 -8.001307 -9.091103 2.43731 1.9247749 18.80308 -0.29406685 -8.58546 -0.28001416 -1.7940325 -3.7170403 5.281895 -3.9834447 4.677296 4.8425117 3.1167831 -2.9950414 -6.2077336 12.913757 10.159887 -1.4661994 -2.7022681 1.2631183 3.878882 -5.525663 10.587638 -11.379034 -9.9712105 -6.176321 3.3540156 -9.517412 -0.6772433 -6.71853 9.287492 0.008647844 1.0368519 -8.6845045 11.906115 -5.709884 -7.7952847 -5.77206 2.5851033 4.373186 2.296919 19.02619 -6.345366 -7.067638 11.383737 -6.145327 -8.590756 0.19143775 -4.989526 -3.167333 13.56817 7.5072794 3.06026 -4.739735 10.359116 8.783015 13.165725 3.8713706 10.655326 -1.3289024 6.7604074 -11.380178 7.9046392 -0.8242891 5.8170233 8.236235	1-lauroyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol that has lauroyl and oleoyl as 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol, a 1-lauroyl-2-oleoylglycerol and a dodecanoate ester. It is an enantiomer of a 3-lauroyl-2-oleoyl-sn-glycerol.
5281252	12.816075 10.532024 1.7084943 -13.799798 -11.02399 -11.343072 -14.763274 1.9616857 -11.310304 16.848417 26.859802 -10.457209 14.667725 12.350188 10.670794 -12.559226 16.601353 -1.306815 -22.620321 3.244697 1.3177999 -13.314606 -7.314426 -13.618993 -14.674671 0.14784685 15.445144 30.603329 -6.2143335 -16.649889 -3.1936924 2.224592 -3.9028893 6.431982 25.398937 9.141161 5.921327 0.9860456 4.3445187 1.5918044 7.1746645 -0.27239713 5.115366 -8.18887 -1.9287838 9.07191 -1.131654 -3.1626508 -1.0187293 -2.4057958 15.071858 -0.38956016 2.980497 7.556154 1.7962017 1.4494168 -7.1574745 4.250315 2.4474 -8.011667 11.338234 -2.7130148 -3.9772346 15.3113365 -6.232975 4.831669 5.453986 2.5987175 9.178328 -13.421389 14.179118 1.0321579 -22.865784 -2.113719 -6.104344 -3.2228718 -17.341862 12.703782 10.82642 7.433507 -7.942009 0.6196166 -2.4417367 18.270247 1.8999317 -3.1408808 -9.716517 -11.09781 12.82006 -4.9938087 1.7210248 0.9815655 11.3764305 4.9059496 -2.8235915 2.309871 3.0717523 -0.47501373 -5.7686996 -1.0848461 9.821263 -10.524713 -10.435787 -2.3089266 -2.043955 10.684173 -5.191644 -3.671294 6.334142 5.781442 -5.4332805 5.8641095 -18.431978 -14.334165 1.5676022 -10.119953 -9.247702 12.919294 9.674828 20.139294 14.354394 -2.7478852 19.723576 2.7275906 11.123007 -24.444752 14.86961 10.561006 -5.9281125 13.255028 3.7648427 -2.9482906 -19.005104 8.609953 13.403011 -4.8994584 -1.6457912 -1.6092005 26.27907 19.036606 -4.473399 0.530559 1.5425375 9.402119 10.697398 -34.138683 -12.593443 9.3768635 -10.7124815 -6.3315578 -12.068433 -1.7064161 -18.574913 10.707129 12.654874 -10.686766 -3.4923432 14.322683 20.763988 -10.669381 -16.124697 12.8468075 1.7703338 -10.160803 5.5105376 3.7607257 4.4297323 20.244392 -11.490544 -0.9367073 0.7402512 22.763521 -3.0372202 10.775399 -9.771194 0.69068646 14.423615 12.336596 -3.8306136 -2.3599143 3.1060648 -1.0378618 -17.663992 -3.8055732 2.3046446 1.1529093 -17.722643 2.4869971 -4.1897507 0.36091182 8.118989 15.8636 10.106284 -7.626292 13.225112 10.860806 19.279266 -7.507123 11.222307 9.305827 9.71684 5.098549 2.0469413 5.934302 -4.565786 -4.3670316 7.309633 -11.867799 11.1048355 -5.054195 -3.692769 8.59736 8.27743 -7.719089 10.182829 -4.2307577 6.316968 -8.384502 4.556097 1.040019 3.7246654 11.999663 -11.955104 3.1741955 -11.760074 9.135112 -4.0844803 2.9590383 2.5765429 9.906959 2.0600681 8.632349 1.8828065 -9.628241 2.6635737 -6.3759522 -3.5347385 -11.950955 -10.41698 -19.614714 -6.8867593 3.615528 -1.4294639 -6.922533 -4.9592667 11.712278 -5.6080413 4.038173 -7.7043066 9.278838 3.7605505 4.57826 0.5407436 2.0895953 1.6827651 -5.5793633 10.323255 -0.25885385 -5.370602 -7.4290147 -1.9143877 -10.525996 -12.3974905 -2.0570805 -7.79765 12.03158 14.710637 5.5996304 9.315677 -3.7319608 -6.447535 -7.746864 2.5852551 9.783669 -7.9608903 7.7028546 -0.5607861 13.062132 5.8446884 -2.477124 -21.25848 20.096615 -6.9155045 0.11651258 3.9558427 2.0946498 -3.6291876 2.0854049 12.606751 14.443636 9.329004 5.7499557 4.5762563 4.0305448 -6.438329 -8.530152 -0.3130013 6.363871 6.1849546 5.0701036	Rubixanthin is a carotenol that is a natural xanthophyll pigment. It was formerly used as a food colourant (E161d), but approval for this purpose has been withdrawn throughout the European Union. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a gamma-carotene.
135956784	-3.621394 5.6090517 -4.6279154 -8.678808 0.5410237 -12.436255 -5.9089427 5.3550034 -6.61597 5.975968 7.7583613 -11.6076145 3.3664868 1.5748131 4.5629168 -3.4696147 4.1742563 -1.0236675 -14.998087 8.107655 -8.733247 -8.27286 -2.0812237 -12.649134 0.15911226 0.6887302 5.079752 8.458795 -6.8362427 -11.872548 -2.414343 -3.3845189 3.82225 7.7108006 -0.9637871 9.268672 1.714491 7.1550684 2.774464 8.946507 -5.930624 3.9351876 -1.4315296 -3.1679337 -7.2687597 -2.674147 7.4417152 -2.6001453 -5.083408 9.560434 10.172965 3.3165605 3.6302516 7.5818872 6.0756097 -2.410329 -2.636548 -1.7263664 -3.0034497 -2.1176894 1.8878292 -3.9718318 4.322228 2.310679 -5.9296665 4.992186 4.384789 2.1677554 -0.85218143 4.3317475 4.274323 3.355479 -8.49419 3.0624921 -5.3489714 -3.9612894 -9.331554 1.4684653 8.084805 10.525078 -4.6110206 -11.127363 -3.725385 5.6146927 2.790758 -4.7628636 -0.27187896 3.0067146 9.210071 -1.5207793 -1.0320866 -3.3315115 -2.0493674 6.823463 2.2005064 0.9475649 5.0080624 -5.0462356 -8.444495 0.32085127 0.33054465 -1.0106572 -10.140103 -5.534194 5.671508 -2.7700374 -2.7714903 -5.022506 0.7998649 6.5799055 -9.292569 -2.7539663 -8.932723 -1.1394577 7.1089582 -5.6325994 5.9632835 4.876121 -0.09797053 9.459189 3.594605 -3.2946625 -5.887131 -4.156067 10.449855 -7.729657 9.906263 13.902716 -0.9669169 6.4536924 9.792312 3.6167312 -10.852375 7.125687 7.98062 -0.95582783 -5.376008 -7.3400435 14.058903 5.4739246 -3.8802712 -4.062053 1.6031022 7.252065 16.131647 -14.457813 -3.4748201 5.7850485 -11.578991 1.3161063 10.14988 -6.2969704 -10.979237 2.808347 -1.4164634 0.10072708 10.911958 4.734999 6.9530516 -7.0282874 -10.988454 -1.229984 -5.7851105 -5.78413 9.257124 -8.3524065 16.835945 5.929902 -8.969387 -3.8191724 -0.5598829 2.8014824 9.020684 1.4637533 2.306806 -3.283415 15.28057 8.379747 -12.714207 -7.855747 11.46707 -2.6187165 -9.325273 1.4774197 7.1838036 4.2002206 -9.043619 3.0110164 0.88656163 3.5892284 13.4344 2.3425074 2.8551724 -3.7821586 -8.826377 -0.016139194 6.580925 3.3409023 1.5417566 -4.9312625 -6.3389335 -12.69248 1.74635 6.9952774 -1.1697738 -0.64262134 5.6536655 0.8380277 10.317865 6.2684917 -2.1789613 9.031483 3.6214542 -0.87757987 7.2679276 4.736131 -9.561603 2.2489152 3.4632537 -3.3580456 1.2829155 -2.9747257 -9.906535 1.5754703 -11.329961 3.2009063 6.226105 2.067423 -3.8580723 -0.725416 1.7476202 9.585301 -6.3689203 -5.651005 -1.219651 4.3010736 -0.8952006 0.049977086 -1.289186 -0.54981476 5.456785 -4.5314865 -3.2572973 0.5513545 0.5864753 -7.4354534 4.919625 -1.4559493 -5.797663 5.8602133 8.165219 8.419487 2.6541774 2.1212156 -8.638853 0.3512364 8.808221 -6.519764 2.8702729 -6.8264995 1.7950487 -10.401131 -5.8592596 1.8110887 -7.9696345 -0.05432786 0.8370414 5.8313794 5.154338 -0.01291357 -1.5502034 0.07482265 4.0177565 14.50165 13.125444 -7.1844254 0.4279334 6.1420856 -0.16938677 1.5594397 -11.76411 -5.8902497 -1.5209897 6.3208504 10.422687 -5.249645 6.4419003 1.0705258 7.024776 -2.0782497 10.118069 -3.517517 10.780071 -3.369393 0.22442365 -9.5753975 3.7605548 1.3940893 8.036676 6.9817314	3-[(4-carboxyphenyl)diazenyl]-N-AcTyrGlyGly is a tripeptide consisting of AcTyrGlyGly with a (p-carboxyphenyl)diazenyl substituent at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.
10494	8.008146 4.2698407 -0.54637283 -3.0619442 -6.65704 -3.7927856 -5.17039 -2.1108634 4.7532935 10.7676735 11.906001 -10.195444 -4.2844315 15.826511 5.5105815 0.7601953 18.761559 -4.1518745 -9.722064 6.7146015 -4.140169 -16.889696 -11.036365 1.9967431 -10.85947 4.6100874 -0.8585124 18.318659 -0.68339777 -10.485619 3.434314 2.9082315 -2.9641109 8.01664 14.273052 -0.38892174 -1.9695404 6.967189 -7.141497 0.45739633 -9.29973 7.011261 22.242992 -4.7188625 -3.465977 -1.3159169 1.0180737 -0.75054055 -4.289828 4.67802 8.384816 -9.307742 5.656971 0.6408067 2.1671891 14.189652 0.014886484 12.773454 -1.1258821 -0.97496426 11.843977 -10.746633 -4.680596 19.003647 -7.365163 -5.593205 3.0824332 4.632794 2.1367722 -5.105521 -8.265364 -0.06077776 -11.261586 -3.326858 7.033682 -6.0038934 1.6239614 14.088864 4.823047 6.686645 -4.4030666 -2.8192296 -1.5183271 10.982806 4.541503 -6.9248705 3.0622034 -7.2636595 13.298483 -2.8025384 6.635791 -2.1355293 -6.193757 4.2261634 0.064409696 8.017502 -0.5375773 5.223479 -10.228566 -4.627183 1.6657712 -14.632421 -6.61132 2.8793895 6.1140485 8.804838 -10.028746 -13.331319 -4.8221073 12.108316 -11.023438 8.731637 4.0814295 -1.6056304 9.751947 -7.1575365 0.62390816 -3.1364834 7.6152134 12.070385 4.176575 6.621731 -4.7287216 -3.0075395 13.461235 -14.547838 11.371613 3.3318124 -4.500173 10.365108 0.05747105 2.6422796 -13.855659 2.4690845 11.93515 7.139294 3.8495488 3.5214574 14.710966 9.885482 -9.110451 0.72030294 3.0123165 6.1949644 2.345416 -11.129236 -10.469401 6.097101 -4.3657146 -0.31746927 -8.65504 -3.4351187 -8.512983 4.036312 8.941895 -1.3474976 5.880055 6.9490223 11.066584 -5.531256 -5.0773506 2.7148683 -7.5744534 -3.59786 -17.388607 1.5179217 12.651188 2.8402338 -8.462589 -5.7521334 4.162198 8.422185 0.10453497 1.3106109 -3.655274 -3.7375124 -1.6960347 9.350012 -3.3149407 2.885093 -7.244935 5.750392 -10.594061 -0.40119505 8.339534 0.95762855 -9.593156 2.8098135 2.7411878 1.4011128 11.7806835 6.20573 6.394086 -9.871139 6.713436 0.7404379 10.525837 -2.8124645 3.10939 3.666607 3.3445985 4.957121 7.045174 12.21147 4.3798757 5.8209276 9.699843 -1.5725929 4.628436 7.9036746 1.294333 -1.1034107 -10.825565 -9.447471 5.404799 1.5336612 0.24147102 -3.871582 2.5752013 4.759921 8.098601 -6.3410964 -8.402253 -1.419299 0.7095698 -13.595486 -4.0340767 4.826648 2.7959697 10.7100935 -2.080437 2.0305784 5.0902524 -6.7726526 3.148893 4.798926 4.8631105 -0.45331335 -4.745393 -15.848866 -6.8171363 1.4060631 -7.7978373 3.495013 -9.522861 -3.774776 -1.341999 9.544829 -5.9858007 -8.051216 1.4973019 2.6453443 -3.815248 0.8495492 1.1368663 12.892704 6.6654205 -5.729381 4.2423196 -1.1948118 -12.378736 2.6502495 -8.571535 -0.032652676 -5.1398296 -7.9335084 4.6877723 -0.99601054 7.1852674 -5.572852 1.2364144 -0.5681481 -5.0159802 15.81102 8.750679 -1.2692702 -4.4313917 3.7358577 -3.9797873 -8.1620455 -14.69827 -3.514608 0.3701468 0.12599282 -1.5035126 -7.291238 -15.734298 1.1030699 12.678439 5.7853475 8.931174 -2.9373248 18.237354 6.4577007 -7.2671256 -17.595184 1.0084797 -5.1074505 4.0624337 9.199375	Oleanolic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It is a conjugate acid of an oleanolate. It derives from a hydride of an oleanane.
50909878	-2.944738 16.399048 6.2357516 -2.2329187 -0.45883283 -30.758314 1.3262542 0.99991006 14.856432 5.477614 2.8703659 -10.432346 -14.467657 13.888227 6.321372 -2.0322998 6.9656987 -10.334201 -38.91091 18.334843 -12.471512 -22.093355 -15.810576 -8.062928 -15.601114 5.16214 2.030577 10.407193 1.2901847 -10.265637 3.688598 -3.3788927 2.249894 13.182284 26.754543 1.7535164 -6.8619766 15.874257 -0.86641824 -0.8128618 -16.870375 3.7362523 -5.6426563 -1.9832122 -6.7448997 0.74101835 -0.04958906 9.327086 -1.5152984 28.152754 12.570618 -3.1379604 13.526862 1.5863471 21.631874 0.21099012 -3.476911 13.29305 -7.577326 -5.061132 4.3471375 -13.259598 5.1124034 12.847747 -7.6331835 -0.8938969 6.8666434 5.3451166 -0.4164722 -9.609267 0.29321215 9.417515 -14.864765 7.632074 -0.48559368 -7.2015724 -23.076506 17.197943 -1.204284 5.3823233 -12.44348 -10.155443 -6.0182924 4.144293 6.412814 -4.6793485 15.481419 5.375304 14.9151535 -5.5256104 -2.4549618 -3.9785476 0.19607604 2.0756927 -1.4058272 -2.785575 11.6460705 4.7022896 1.5137507 -3.9113035 15.610051 0.5615363 -19.30784 -3.5293856 10.86796 3.0142498 -1.9692175 5.0260525 2.617971 6.653567 -11.058441 4.040802 3.1995378 -3.2313154 20.793203 -12.63897 -8.416732 6.2995524 14.775246 10.998522 14.869033 6.4995503 -21.565357 -3.648476 8.002902 -27.010872 23.413397 14.997775 -18.091682 11.3101425 1.6513983 6.0511456 -17.468176 21.657745 32.248093 4.6352634 8.137281 -4.546282 23.963034 17.29609 -12.432148 -0.14431524 4.504543 6.906483 32.676254 -13.24992 -10.254671 23.629072 -18.238008 4.605269 14.297282 5.7834396 -17.974503 5.41588 -0.4460053 10.173219 26.304111 16.490242 28.312157 -7.949025 -24.180637 2.0810268 -13.120911 -2.353982 8.250881 -3.2993283 41.06708 8.546508 -13.575517 1.5321784 11.512059 18.53357 11.272758 -5.621223 -6.469893 1.2117658 21.204914 17.80054 -4.249863 -5.1662498 -15.52536 1.560448 -15.303318 1.4233325 4.6652055 -4.565684 6.8584094 -10.423862 6.335379 -0.39972204 9.554563 11.203459 4.020544 6.140928 1.9864569 10.89514 3.8967576 1.8703111 0.42999524 1.148007 0.2055885 -0.03130795 11.241559 18.307878 10.694922 -0.34461617 -5.8510213 0.9635362 1.0872058 11.867913 5.7431064 -4.405403 -11.483132 -4.5006423 -8.42158 11.462956 -3.4719293 3.4885805 10.85733 -9.648281 -5.68703 -3.5437503 0.9077952 14.249268 -8.2604065 -14.129037 -14.373656 5.195617 4.1327586 6.629778 1.8229003 5.5626245 2.6116595 3.2800071 -2.507102 -2.4493847 16.457651 -0.8001637 -20.05113 -9.475793 -4.897047 -3.015015 -0.47309726 -4.1192007 16.808079 4.4912114 -1.628728 -10.527923 -2.3242636 -2.0190165 6.4168787 5.2101207 -7.5585184 9.128392 9.487337 9.779457 0.4620515 -21.643877 -9.412911 8.085518 -9.229754 -8.283829 4.0106997 -1.2620411 4.69161 -5.1115007 11.246582 4.219236 13.232218 -5.403685 2.4534636 0.95438707 -1.1280999 -3.4419348 24.495924 23.53339 -2.7325802 -13.531661 8.981175 8.068714 2.600022 -5.639924 0.19995709 1.4845489 16.755 -12.358101 -8.3706455 -5.9524207 17.949068 4.935816 5.8087626 -9.204714 25.151266 -7.1467 4.749693 -20.50595 -6.5786176 -4.1621723 12.140871 6.913138	Alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol-5-phosphate is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.
118987304	-2.6108465 6.156428 -5.0355153 2.943017 -2.310417 -2.6270928 -2.414354 -0.76009923 2.71887 0.47145432 -1.3922122 -3.5645044 -0.19013828 5.6783457 -1.1649953 -0.12912732 3.3796277 2.3525229 -7.160198 2.0029907 -1.7472605 -4.696995 -2.1130836 0.19456895 -3.864678 1.2917415 -1.7112585 0.95355886 -0.8221858 -3.957726 -1.300362 -1.3229907 2.6989012 6.8471026 4.7786627 2.3134775 -2.8722196 0.25702184 -3.2211971 -1.3035218 1.3859794 2.0434055 0.34008074 -3.0268092 -4.1608853 -2.460035 -0.34278142 3.9208448 -0.51169026 0.6462723 3.4095871 -3.1138318 2.6175957 3.0801258 -0.727381 0.09125555 0.20203975 -2.2530243 -2.0538728 -0.75202054 1.3280022 0.6751002 -0.9557846 3.9440928 -3.8261693 -1.5994756 2.8377311 7.942838 -1.5025915 -1.5063643 -1.6094555 2.8783183 -4.7082324 -4.6033 2.6659148 -4.1221876 -2.9717598 5.2099924 5.3822937 6.9972377 2.7952852 -4.2096562 2.4424129 6.5833635 -0.8993468 0.22664502 3.4768138 0.17365988 3.5410018 -4.1675224 -1.5708231 -0.1498338 0.02061471 0.5999235 -4.1579638 5.2113 1.7189746 0.32325324 -2.1653547 -2.697624 -1.1809697 -4.3211336 -5.253464 -0.38032663 7.869068 -0.1955578 3.7398856 -3.2456284 -2.4862428 5.0165005 -2.9054668 -2.6589315 -3.1509833 -2.2179763 6.846115 -1.1831164 2.6858184 -2.6778536 3.4406588 4.079748 2.6834068 -2.1072211 -9.532867 -3.028357 7.286537 -6.365531 9.444607 0.22692367 1.5676152 7.0638433 4.319202 -2.4716167 -3.844364 2.3776467 11.016195 1.3877871 4.2274237 0.6735538 4.6991897 7.6645045 0.013977103 -2.8145456 -0.5467968 3.607817 5.6549563 1.5888842 -3.9496794 5.5045238 -3.4837232 -1.1630229 2.315412 1.2774585 -12.592238 -0.7759887 -0.19177726 -3.117445 8.431942 1.4542793 2.5425434 -6.5551486 -0.76722586 1.8056732 -7.5468183 0.26107997 0.6523016 -3.0275242 7.9503455 3.431649 -4.6608634 -4.674305 -1.6900032 1.0915942 4.662414 -2.6008523 0.60404855 -3.0379453 2.2564352 4.6664896 2.0881226 5.542904 -2.2314305 -1.3245662 -3.0421388 -4.318616 3.90749 -5.0093184 -2.6069558 4.8577514 5.3467007 -1.8568934 7.2825885 3.834424 0.97364086 -2.0006003 -1.4525923 2.1355257 5.18466 -0.7217054 -0.58108556 -0.48803163 -0.539465 -5.2143803 3.039563 6.0904255 1.3737463 3.2488034 3.3158598 -4.841654 3.2541726 1.5529782 3.2933314 5.506457 3.5113354 -0.16619734 5.388993 1.2342144 1.0112848 1.916731 -2.5172386 -0.45586964 2.8644676 -11.441671 -1.8266993 -0.44483826 -7.0706964 -6.0250773 1.700859 -4.069162 -0.037346646 -3.459332 0.31305978 3.7956607 2.1947708 -1.1457238 0.11281226 0.06929605 4.246533 -0.24771133 2.6570916 -2.655539 1.3882096 -4.3707194 -4.263594 1.4820558 -1.5190778 -5.427554 2.3316615 1.3125253 0.7067677 -1.387193 7.083985 1.1950176 -4.173717 1.9129665 -0.37696993 4.5596166 3.737316 -4.911738 -0.29563957 -1.8445698 -1.5138154 -3.0744867 -6.7785745 2.4443748 -4.274508 -1.8222187 1.3742213 1.2571162 2.2688084 1.1279144 1.356696 0.2567998 -1.0628679 4.4268527 3.2592032 -1.0878748 3.802772 1.6471276 -0.86034113 -4.6577144 -4.8358965 -4.3415337 -1.3935659 3.1508768 4.6503644 -4.85146 -4.3175645 2.9876788 4.981159 -0.83278173 0.6557572 -3.411668 8.681795 -0.7887213 0.16255495 -5.018611 4.195728 -2.373729 0.016108632 2.4287596	5-amino-4a-methyl-1,2,3,4,4a,4b,7,8,8a,8b-decahydro-1,3,6,8-tetraazabiphenylene-2,4,7-trione is a member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,7(3H)-trione carrying additional methyl and amino substituents at positions 4a and 5 respectively. It has a role as a Mycoplasma genitalium metabolite.
244285	-0.34314582 2.195495 0.16036643 -2.4407322 0.25366277 -4.221348 -2.3303392 1.7308618 -2.7609234 1.1703147 3.6521366 -3.3856182 1.2890896 2.5229735 2.2780602 -1.1176391 1.522347 0.111953676 -4.973824 2.359591 -2.0841134 -2.4811463 0.7154676 -3.5604966 0.13732246 -0.77189744 -0.38358623 3.617829 -1.671275 -2.872407 -0.59912586 -1.6032646 0.32190734 2.2873237 0.20783205 2.3673613 0.48316264 2.510783 0.41928795 0.66303426 -2.144765 1.8184277 0.7836324 -2.9994962 -0.84623635 -1.1060015 3.1284418 -1.0831202 0.31054005 3.2230964 4.3121095 0.57273996 1.3947637 1.6884762 -0.4365064 0.2330446 -1.8361406 -2.5323548 -2.316099 -0.29842988 -1.1717153 -1.3825732 -0.36585307 1.8575262 -0.106944434 0.89721906 0.10050091 -1.1312783 -0.109450415 1.7699105 0.8273712 1.4243609 -1.7395116 1.6054314 -1.5242329 -1.6172682 -3.4794002 3.8138595 2.4684544 2.7789168 0.5251671 -1.8008988 -0.45159096 0.40731362 0.3518725 -1.1012217 0.72241986 -0.7367462 4.955253 -1.1945678 -0.2618972 -2.3824756 -0.14034396 1.2963934 0.8199692 0.5915151 1.2801385 -0.038391124 -2.0210783 -0.6499215 -0.21861823 -2.4650571 -3.1267395 -1.3491741 0.012230806 1.076719 -0.49438047 -3.581921 0.46285152 1.7223922 -1.6917378 -2.5539634 -2.79836 -0.5745264 2.280873 -1.0814658 1.7672782 1.0336173 0.5695247 2.5136738 1.4974126 -0.48140746 -1.8554337 -1.3978709 4.3071537 -4.7362475 2.8538978 4.183547 0.3423092 1.313582 3.156888 0.011881523 -4.5217605 1.3184714 3.7984493 2.777493 -1.0355827 -1.2042639 2.516971 2.6572478 -2.1043098 0.055475283 -1.8434657 1.5303036 5.963505 -4.979725 -0.54719126 0.46255907 -2.5169885 1.6552321 3.7953956 -1.7019624 -6.3366423 0.66981155 -0.72000855 1.0542008 2.6895945 0.5519324 2.2218065 -3.9840064 -2.8729959 -0.32184577 -1.8384783 -2.160055 2.561945 -1.428095 6.0493155 3.2236943 -3.0992844 -1.2975981 0.9368645 1.5404454 2.7968473 0.7326332 1.1480149 -1.7187678 3.2752197 1.432507 -3.4608557 -0.58554673 3.2437077 0.20137712 -4.252647 0.11832394 2.0737567 -0.019312024 -3.992548 1.6007596 -1.3436745 1.2246988 3.0972269 0.30076998 0.80126554 -0.51850873 -2.3402767 -1.5584853 3.3715258 0.703458 -0.73061055 -0.20554763 -0.5052838 -4.204593 1.2117599 1.7956078 -0.2905323 -0.58008975 0.266888 0.16837999 2.4408128 2.6360023 -1.1712345 2.351553 1.0548642 -0.5639614 2.8168538 0.72549003 -2.3055613 0.47166085 0.6865612 -1.3793261 0.6101233 -2.4093783 -4.0562572 -0.63322395 -4.6518073 0.6700403 2.4646466 0.031213036 -0.69265825 -1.5021917 2.5882356 4.372761 0.47649696 -2.3691583 -1.2712834 1.1320752 0.035340093 -0.20029488 -0.75591946 -1.4106822 0.34789768 -0.57255447 -0.40947106 0.22735392 -0.16313796 -1.8082598 1.6378562 -0.18774858 -2.3022156 1.4042041 0.94101393 2.976615 0.71303 -1.0342004 -1.6523092 -0.60633516 1.5682747 -1.7568578 -0.07026334 -2.7364168 0.081988186 -2.1172178 -2.6886907 0.47249424 -2.7208145 -0.27494696 -1.3051338 0.34847707 1.0937146 1.6943027 0.82629657 -1.8754859 0.8693103 4.768629 4.613187 -1.5965636 0.8420521 1.2858132 1.2923467 -0.6753713 -3.9590328 -3.4464 -2.5798295 2.752198 2.5910137 -0.8993861 3.3531837 -1.6329607 2.835746 0.5260772 2.4142976 1.0549587 3.797228 -1.2162429 1.104372 -3.1952732 1.0356327 -0.8878278 0.93483245 2.5630784	3-hydroxyphenyl propanoate is a carboxylic ester obtained by formal condensation of the carboxy group of propionic acid with one of the phenol groups of resorcinol. It is a carboxylic ester and a member of phenols. It derives from a resorcinol and a propionic acid.
52941750	6.0793824 14.252888 5.4219623 -13.254015 3.0609488 -12.922683 -5.8999557 11.411099 -7.753471 7.6259847 13.754499 -14.133933 2.7037263 -5.0200386 -2.664016 -7.2926755 0.39614764 11.348085 -21.335796 1.669536 -10.910645 -7.1658545 -0.596422 -23.117956 -7.635873 12.007241 0.7164775 17.61482 -11.9001045 -11.961596 1.986123 -9.499611 -4.3721347 11.579431 16.608562 11.42097 -7.862996 26.538652 -3.816095 10.8620825 -5.5358043 -14.044605 -3.5025077 -8.421798 -20.276968 0.52007025 -3.2166958 7.5348315 -2.109742 12.886902 16.300154 7.4857163 11.785108 10.640441 11.091421 -14.305775 2.7697096 -1.7431713 -2.2237465 -8.196805 -2.7710433 -21.326021 4.6344185 25.812597 9.227359 1.4299324 1.6744639 -4.0674124 10.431685 -2.6565158 0.07410517 -0.12239191 -11.899918 11.941337 -4.8457117 2.2295778 -6.2164826 13.878309 4.1431856 5.15558 -12.932158 -3.487318 0.85501844 12.694686 3.7349315 -0.96683604 9.509443 8.772287 25.503794 -13.113138 4.1880555 9.888696 11.797656 -2.6247709 -0.5239771 -0.871773 6.7236357 -1.7804875 11.987537 12.311104 12.688895 9.205382 -11.27685 -3.0193172 -17.429276 7.4804554 3.101467 1.5802506 6.6591287 18.558586 -9.319709 6.7482796 -17.226381 -3.349567 4.3016067 0.42254043 -7.1524515 7.221043 12.680426 16.154232 23.108034 6.631106 -14.813312 -1.5098654 9.703479 -30.013018 17.450563 23.60757 1.2595387 15.711698 21.654892 -11.188284 -10.245862 10.949517 18.111376 -5.024177 8.45689 6.512646 28.100376 2.894817 -13.065711 0.61670935 -0.59479403 9.72441 24.398758 -31.014576 -8.104398 24.038282 -18.212852 3.7451525 7.738682 1.2127769 -16.90305 5.001458 -9.509271 8.4011965 13.768594 23.537289 31.240639 -4.1011896 -21.974346 4.0214877 -13.270091 -14.002087 15.418134 0.2061922 16.320707 17.106886 -12.18672 14.587679 10.529703 18.25474 -1.0477569 1.0631442 -6.184872 -1.8560197 29.561914 11.268972 -20.64153 -23.029049 1.3032961 2.420736 -10.527355 3.2079678 14.417687 8.77679 -2.1682768 1.5323032 10.498308 15.172355 4.8794017 26.787537 -3.2750025 -1.8099674 -0.47350633 3.4682603 5.2593865 12.285806 6.950859 3.2530186 -14.431203 -2.0888805 8.583065 9.07092 5.8732576 -11.955757 1.1268493 -0.20470977 1.3722475 4.5903525 -7.553263 -1.7112372 8.744654 -16.598082 -1.1659803 -0.50188047 -11.684039 -2.7885172 21.482855 -6.902037 -7.857489 11.484348 -10.422238 11.543259 -35.579628 3.022199 -11.453998 2.7817266 -11.601817 12.656892 3.5061386 6.685451 -10.339235 -10.94943 2.7881515 0.7136091 24.698933 -0.6699074 -11.551588 -1.1992064 -0.9839528 -4.30331 7.0237384 -6.9104986 9.408547 5.758526 2.1116462 -4.840228 -6.114554 15.881219 12.583891 -0.9004053 -1.7934873 1.8046298 4.020421 -5.7022924 12.021022 -17.21642 -12.656028 -6.2627544 4.193382 -11.781205 -0.062056303 -8.963259 13.176202 -1.3489149 2.245197 -11.049354 14.995286 -8.690696 -8.686445 -5.2213206 3.2398179 1.5585294 6.5141854 26.041468 -8.33212 -12.86326 14.228875 -6.170511 -7.726717 -1.9341698 -7.7617016 -3.9288552 18.227732 6.220253 3.9441655 -5.3297873 13.235157 9.126983 16.382784 2.6647325 14.351744 -3.4765089 8.722978 -14.724471 6.7007146 0.0393672 8.326397 11.470495	1-hexadecanoyl-2-[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (9Z)-octadec-9-enoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
440121	-0.17119259 0.27496797 -1.2743725 -2.379776 3.1878898 -3.2250664 0.14889273 1.8219068 -2.776794 0.8456067 2.9099853 -5.760749 0.64523846 2.9191177 -0.7485446 -2.5025294 -2.9087465 -0.119913965 -7.735599 1.7899928 -1.9751369 -4.8734913 -1.4609017 -3.0752885 -2.4464166 3.7997391 -0.73484594 3.2854717 -1.7823831 -4.796539 -0.18104419 -2.3584752 0.7082116 2.3223908 2.655077 4.0951614 -2.2579246 6.5193424 0.86422056 4.173475 -1.8028398 -1.8105259 -2.3454838 -0.27756792 -5.9650364 1.9919001 0.9724801 -0.27757883 -0.36990005 0.8832219 2.581435 -0.5322322 2.2505395 -0.2376466 3.5269504 -1.8896792 0.8457128 0.096514404 -0.16176367 -2.930114 -0.42138404 -4.4293256 3.594235 4.6907015 -1.1989335 3.001302 0.8211951 0.57836163 0.17275168 -1.9521298 0.25668848 1.5047877 -2.7619245 1.8064008 0.020242743 0.984439 -3.137486 1.3203284 0.5419101 4.0409446 -3.0066037 -0.33027434 -0.34977585 3.3149815 1.2114518 -1.732236 1.6834292 1.7543875 4.205824 0.24119784 -2.0529118 1.0515572 2.260318 0.028295547 -1.2039433 2.0627081 1.4667476 0.38211477 -0.06034544 2.5533283 1.9838403 1.411307 -0.28163245 -0.7096636 -4.3273025 0.67385834 -0.7227951 -1.2792865 1.9032897 3.6339102 -3.384819 -0.24562988 -5.163283 -1.0853446 2.3769445 2.7830276 1.3347704 2.9185445 1.7837965 3.6003995 3.546967 0.20082384 -3.6423562 0.43002564 0.0952856 -8.554314 5.332023 6.746619 -0.8887803 1.7562869 4.451452 -2.1842268 -2.2203069 0.8772304 2.6708655 1.2473924 0.8488353 0.45331508 7.6011715 -0.76176476 -2.7625551 2.1495848 1.7222924 2.0789902 6.7488112 -5.5588665 -1.363691 4.2572193 -3.3108943 0.5216055 2.177114 -1.3492441 -6.493069 1.8152487 -1.9330267 3.0284572 2.0063524 3.5891292 5.6401668 -0.22786051 -2.2886107 3.7568333 -2.0308964 -3.7407534 3.1524172 -2.2460895 2.935991 5.127729 0.16146311 2.4183834 2.689722 5.278216 1.1102997 2.1989584 0.19743851 0.090786695 9.838057 2.065654 -5.695078 -6.1697774 2.4481149 -0.15108338 -4.1005383 -4.0731797 4.687695 2.4979115 -4.719058 0.83020914 1.220299 2.7545 5.7454743 5.9238534 0.20200136 -3.1733844 -0.12611702 0.5989702 -0.58001196 3.2302158 2.0692682 -0.34316832 -3.0690985 -0.83888507 0.28552568 -0.94219327 2.2739477 -0.9963101 1.5378957 -0.8815378 2.853137 1.0172255 -0.87289596 0.79606843 -0.1581266 -1.4732571 -0.1935375 1.1117971 -2.1930678 1.7988657 4.2821565 -1.4669104 -1.2922497 2.8858478 -2.5054438 0.7675328 -6.5493927 -1.3681684 -3.841502 0.07125144 -1.0806108 2.7935066 2.5055404 3.1544366 -2.6600919 -2.9609535 2.2951965 0.62672925 3.0826483 -0.49934205 -2.5442922 -0.7338489 -1.2650526 0.08916871 1.1553352 -0.49743435 0.7920667 -0.65401304 -0.8992841 -0.309674 -1.516838 1.3630681 1.253258 3.6944892 0.06307322 2.0257773 -0.8212292 -0.03849494 2.8581824 -2.3449302 -1.0020736 -1.7469618 1.2313979 -3.2903588 -0.97611487 -2.1773381 4.074358 1.0683656 3.1181166 -2.059859 3.3830268 -0.91749537 -3.1255953 -0.33677435 2.5900795 3.0093153 2.7432423 1.6509109 -0.78903586 -0.16335598 0.6268294 -3.7327511 -2.5683105 -1.6144898 -0.58942956 0.8915491 3.0330198 0.079724506 2.3331423 0.654479 1.6721935 0.31033438 5.6700306 0.9820522 2.7917247 -2.216119 1.1235876 -5.0792947 -0.7117295 3.2695808 2.9936419 2.4040086	N(6),N(6),N(6)-trimethyl-L-lysine is an alpha-amino-acid cation that is the N(6)-trimethyl derivative of L-lysine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.
24778881	7.601511 11.417921 5.327891 -15.327581 7.9593916 -12.1445675 -6.1794767 13.412732 -11.146237 8.684406 16.37735 -17.781746 4.524972 -3.0056076 -2.7830222 -11.063034 -3.3349984 13.96718 -24.691774 -0.6096512 -11.469235 -9.6260395 -0.14405343 -27.110712 -9.500982 17.805735 -0.65033096 22.499113 -14.274817 -14.879734 1.3371131 -12.263887 -3.9295776 12.387949 18.375793 14.347704 -10.703554 34.86889 -4.2226906 15.363005 -6.739275 -19.439974 -4.1491337 -7.9684258 -25.166315 1.337111 -2.187417 5.661749 -1.7648787 11.022679 19.557856 6.4184275 15.692549 10.304121 14.034067 -18.861525 2.7407415 -3.9029753 -1.6134713 -9.291273 -3.1444037 -25.015934 3.493131 28.663668 13.0004 3.2210386 -0.22759199 -4.74282 11.582322 -7.039143 -0.8260326 -2.261618 -12.501844 15.086413 -3.6455169 3.5692928 -7.775794 14.232696 4.3004003 6.3252482 -14.76277 -3.305271 0.25513566 15.044285 3.6071358 -0.38110226 10.688805 9.126645 29.244581 -13.8433695 3.5558243 14.3036995 16.112257 -4.3724723 -2.1469216 -1.2392615 8.596501 -1.352063 14.834012 17.418297 13.727695 11.451835 -10.169388 -1.242779 -24.643793 10.705642 4.8642354 -2.2035527 10.72074 24.581778 -13.101883 10.739746 -22.041288 -3.7350774 6.417802 4.9354467 -5.4081116 8.210801 14.282968 20.343637 29.600557 6.4067316 -16.703665 -0.47706017 10.412963 -41.997047 21.319506 28.974289 3.5526545 19.135357 26.47915 -17.66018 -10.542855 10.667376 17.544682 -3.3827415 12.308695 7.152583 32.451187 1.5182403 -15.893152 3.5477946 0.44471255 10.440907 28.35261 -35.680332 -8.731073 28.361223 -21.12924 2.7260878 9.133389 0.5970842 -20.220797 5.3060703 -13.006356 11.117496 12.515364 26.617344 37.04003 -2.8722234 -23.441376 8.716178 -15.648368 -17.796358 20.18533 0.5522768 13.282831 24.262959 -12.478108 18.516157 14.476263 23.477943 -2.5070846 3.8487306 -5.593493 -2.2586124 36.423126 11.121318 -26.260075 -29.241333 3.1926365 4.951522 -11.874424 -1.9461894 16.947607 10.696344 -7.36612 3.2779334 10.895502 19.502998 8.235772 33.087772 -5.3556666 -2.9541461 -1.2145154 2.0649495 3.1363833 16.392971 10.277174 4.769796 -18.413069 -3.0572577 8.275374 7.749347 7.5163784 -14.580439 2.1388602 -0.2158268 2.5132632 4.065818 -12.059481 -2.8643134 10.597374 -21.029552 -2.040226 -1.1622975 -13.800829 -1.4844323 24.538977 -7.536352 -8.519116 14.776133 -13.69024 9.72873 -41.762123 2.4856844 -13.266576 -0.1935505 -12.397286 15.672745 4.495853 7.835215 -12.628537 -13.609345 4.4356356 2.029116 28.752405 -1.1269183 -12.480017 0.85818124 -2.1554518 -5.233278 8.710741 -8.288583 8.500893 7.6190276 4.7997427 -4.246179 -7.201017 18.289108 12.061044 0.37462515 -0.73238987 2.7028143 3.8470528 -5.5812554 13.617713 -18.322678 -15.662263 -11.203226 6.4922075 -13.546395 -1.2198224 -12.542453 18.131329 -0.8921237 1.5672114 -15.229539 17.50446 -8.241774 -13.395474 -7.118338 7.075499 4.9385743 4.9519663 28.283417 -8.963447 -13.164925 16.981554 -10.429163 -9.064712 -4.0764155 -10.495159 -4.9718246 19.806147 9.759558 6.697463 -5.642597 13.568984 11.298742 20.970253 7.704799 14.306253 -2.8285947 12.522575 -16.764097 8.057761 3.2628827 9.936916 13.507501	1-octadecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (15Z)-tetracosenoyl respectively. It derives from an octadecanoic acid and a (15Z)-tetracosenoic acid.
32184	2.1411343 9.172116 0.15414527 -2.964501 3.620855 -4.49228 -7.567316 3.7062657 -2.0418174 3.6063042 9.388515 -6.8631697 3.2416763 7.933234 2.492126 -3.0404563 2.4451907 0.81450313 -10.15075 6.5729604 -4.976306 1.4292274 -3.3273494 -4.6708226 -4.4809113 -1.6862763 -2.19028 5.9254994 -3.201349 -5.8928194 -0.079633534 0.98177445 -0.78332627 3.5235376 3.3971317 2.271736 3.7045135 4.498884 1.6907686 -2.7690606 -2.7543066 2.4118068 -1.2269651 -3.2655613 -5.1190333 -2.1043568 6.46803 -4.14681 -0.41948834 -0.22376308 8.434416 -0.7753011 2.15526 3.3586798 1.1733707 -3.8270767 -1.9168729 -5.6498594 -6.196193 -1.5630382 -0.018338822 -3.336002 1.823804 6.6238556 0.5193791 1.4432993 -2.2486286 -2.295011 1.1616676 4.0497246 -2.3431628 -0.39392474 -4.3567348 2.6928885 -1.6529975 3.0528643 -4.3928657 4.683159 3.5416582 5.068498 1.2836432 -1.0452474 2.7440307 2.5103114 -4.6603165 -0.6925744 4.8361773 0.1817796 8.25031 -4.223061 -2.473775 -3.408427 2.7211125 0.53765714 -0.7675028 1.816915 2.9670146 -1.393696 0.51216424 1.433956 -1.2901274 1.2050865 -3.360593 0.27592477 -0.8647037 0.6258945 4.569807 -5.0455422 -0.8763119 7.8545423 -3.0321915 -3.8182347 -5.9778533 -2.4061263 4.1211824 -0.5452193 0.79269636 1.8022879 3.0484562 2.4539604 4.4841332 -1.6995978 -7.6130395 -0.95969105 8.219144 -7.588336 9.148983 4.196329 3.3063183 5.9927406 5.536402 -0.80678105 -7.9768453 6.330325 7.18516 1.9087578 0.6176472 -1.7980213 4.062359 5.8336105 -0.79809725 0.7744379 -0.46013245 2.1832922 9.329962 -5.683411 -1.332205 6.591309 -6.42783 3.233796 7.4727426 -2.0855992 -10.106949 1.1075171 -1.9363053 1.3009715 2.0069718 5.206542 5.2133436 -5.9461236 -3.1774971 -2.2189686 -9.741332 -0.7661543 3.9720006 -4.1139016 11.687697 4.81485 -4.9856663 -0.79641074 2.4070945 -0.7196378 6.2058325 -0.2319609 2.6707165 -3.6478887 6.626479 0.015392996 -2.2449105 0.1984511 4.420876 1.8431717 -0.7504939 -1.727824 5.5634704 0.37099457 -4.0848103 1.8835921 -1.9612765 -1.6888283 6.5564265 -0.3153975 -1.7839539 -3.8862278 -1.5756806 -1.4148746 0.051150054 -2.3191059 -0.79716814 0.6441566 0.87788075 -6.055528 1.9925573 3.4513128 1.6891637 2.655429 1.2324815 -2.7060368 5.9480734 5.1281867 -1.6155221 3.2582748 3.1277673 4.3783484 1.1738614 5.29465 -1.9787602 5.1822033 1.7969025 -1.4115486 0.4660269 -9.78407 -4.6791663 -2.2609644 -8.70258 -0.095509775 3.1453326 -3.7872694 3.1156516 -3.5187695 2.905366 7.7184925 0.7193493 -3.3612647 -1.4042761 1.9227769 1.151257 -0.13219959 0.8661643 0.04564637 1.9001434 -4.2048564 -0.24045196 -1.5688586 -0.052517854 -1.7647829 3.650677 -2.0787547 -3.6810918 1.7994413 1.3806463 4.5813212 7.3628554 -4.780261 -2.6839085 1.779334 0.48487052 -6.0803685 -1.0641452 -4.1465764 -0.18958768 0.24528112 -6.645967 0.37822306 -0.5679812 -1.6341035 -2.2530482 1.2589425 1.2542751 3.1212325 2.8727446 -1.6201897 4.611434 2.1597176 10.680107 -3.7128632 3.2438436 -1.1668407 1.5058568 -0.83874786 -1.1028514 -7.864994 -7.5356755 4.8349943 3.9935627 -1.1263565 5.0939865 -4.511307 0.7134177 -2.446387 2.4673102 1.8183324 4.6992674 -4.5031104 4.055894 -3.4817913 -2.3502698 3.8500571 -1.079458 2.846566	Triazophos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and a nematicide. It derives from a 1-phenyl-1H-1,2,4-triazol-3-ol.
3731	-1.3083377 6.669717 1.3022891 -14.703451 -2.3476071 -8.505611 0.276957 7.6867456 -5.4603477 2.6209135 7.6586432 -7.809656 -1.9378574 0.26645622 3.5367506 -5.7870083 2.0729263 -1.3525522 -16.994812 10.332035 -8.391495 -14.1039295 -6.7193923 -10.773505 -0.12378891 2.744172 7.0154376 5.3460755 -0.63728404 -8.924742 4.534982 -5.799317 -2.891997 7.0395427 5.64357 10.15943 0.29563597 10.921222 -0.38901508 5.8490725 -6.865667 -3.802585 -4.2963057 -5.3026924 0.56914145 4.4781356 4.4065933 -0.6854913 -3.8314092 12.987333 10.465206 4.1795 5.3101315 7.235631 3.8686814 0.5513645 6.1026235 2.8585348 -3.086641 -4.593443 1.0101357 -6.42099 6.378741 4.9057827 -4.4251966 5.4631176 6.5477247 -2.203583 -3.0052311 5.1717553 3.5188048 1.0308862 -11.265179 0.2492668 -9.2408 -2.0263767 -3.4237761 2.8667696 9.380594 8.708115 -10.358756 -3.7971704 -2.0332313 2.6063435 9.954477 -4.632176 5.2392054 6.116563 11.478915 1.9496921 -3.145935 1.6146212 -3.4686253 4.4889636 0.42922273 5.677281 3.0664754 0.84122324 -2.1937807 3.5782027 9.924856 -4.5488944 -9.5814 -6.5859365 -2.1145444 -2.9966068 -3.6388512 4.167 -0.81405324 2.9514613 -6.129882 -2.931368 -7.924019 0.5868434 5.1788764 -3.7298536 0.16861439 8.606947 -1.3462052 9.116066 6.3469653 -1.4276289 -7.0527472 -0.29814592 3.3663037 -8.170461 9.405089 8.568658 -5.7294726 4.70967 13.351758 0.78477937 -16.20488 12.774166 13.027213 1.7305582 -2.5055757 -5.3232713 18.018312 4.6495976 -7.7457066 -3.8965778 -4.3869996 5.005926 13.296567 -17.489191 -0.79339004 9.314962 -8.170532 2.001196 4.7655454 -0.9728463 -12.635874 5.356127 -2.379877 -2.7004867 14.073336 5.2289543 3.5943217 -5.465386 -8.473216 -1.2045242 -7.243727 -5.668224 9.129503 -7.052769 16.122326 6.6508336 -5.305555 2.3655784 1.2666607 5.208957 9.480446 -3.7812626 -1.9482363 -0.5345739 13.959112 8.541663 -10.660134 -6.5500555 4.604522 -3.0144935 -6.9985666 5.8204613 2.3535235 -0.79440546 -3.3388283 9.847304 1.0118476 2.2891476 4.957208 6.270947 -0.30204907 1.0461423 -4.4896607 -2.4004185 4.0734463 1.6535168 1.8906589 0.7051568 -2.473091 -9.979959 3.318755 6.1052976 -2.6165457 -5.1261015 0.5094126 2.2730021 1.4727979 6.1173363 2.23836 6.706989 4.1598244 3.426388 4.175219 1.0594727 -8.166205 4.433056 3.5041804 -0.14069024 1.0317007 5.06873 -6.4668827 8.855103 -11.486939 -0.6947342 5.286423 3.655296 -0.2078938 0.42021465 1.7474337 7.101111 -5.0091805 -5.559429 4.162465 -0.15458755 1.5732512 0.057797328 -5.431533 -0.8585552 3.9443219 0.38050798 -2.4794323 -5.6862903 10.698752 -0.0791296 0.21647537 0.1617141 -6.6640477 5.232646 6.9000597 6.82722 5.43345 4.281157 -7.3376627 -5.9888806 8.219656 -8.158137 6.8220434 -2.0923693 -0.5087049 -10.07538 5.845149 -1.9962485 1.5275611 3.9121234 7.7630224 3.6259427 9.098236 -1.897927 3.577844 0.8121468 0.39471993 5.275218 12.670164 -0.3007639 -2.957075 -1.9002407 2.3963916 0.89041317 -9.127451 -0.16227758 -3.8515732 3.2360816 11.553796 -3.2260737 3.5748353 3.811049 7.313947 -0.8948339 8.716306 -5.9058247 9.828274 -7.001535 -0.21780689 -15.010201 2.575288 4.5276427 10.19048 6.863973	Iomeprol is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide and an organoiodine compound.
86289282	4.023399 8.323141 4.355871 -8.051484 0.6967408 -8.202208 -3.7823732 6.598375 -4.1753063 5.268021 9.523753 -7.719066 0.92289925 -1.7763678 -1.17977 -5.29595 0.43457565 6.1891537 -11.952632 1.2413054 -6.780538 -4.5677595 -1.6401895 -12.054506 -5.1897774 6.570753 0.22710148 9.967424 -6.638988 -7.029797 0.1349146 -5.893461 -2.3488333 5.980031 10.811823 6.8916373 -3.6102517 14.216532 -1.9606875 5.9723554 -3.7680624 -8.41298 -1.8524679 -5.050882 -11.032499 2.0101442 -0.25117454 3.3337986 -2.7069342 5.61354 10.674359 3.1506941 7.77453 5.740405 6.588898 -8.076118 0.9051687 -1.5462649 -2.599811 -4.8201942 -0.31372017 -11.120709 1.6702937 13.237607 5.505616 1.7490637 1.6175705 -1.7165434 6.1505556 -3.4290483 0.32138565 0.88785005 -6.832694 5.1906447 -2.9944663 1.0600991 -4.611127 7.2906156 2.7304733 2.200865 -6.515799 -2.9635658 -0.34882843 5.814882 1.7613235 -0.16096385 5.8908286 5.0195193 13.662392 -6.463832 2.0745277 4.974633 6.6488843 -2.3855689 -1.8172584 0.0010037422 5.059602 -0.2540142 6.29181 5.938018 7.4163938 5.033977 -6.59406 -1.9886868 -10.530833 3.2475696 1.3907609 -0.12412509 5.413134 10.041019 -6.5395036 2.6989975 -8.911053 -1.9876823 3.7297392 1.3860259 -4.3986564 2.5415828 7.5848255 8.707518 14.425882 2.545647 -8.624076 -0.30954927 5.879933 -17.557209 10.352897 14.264858 0.54799616 9.226667 11.578094 -5.8713775 -6.111655 5.952885 10.241351 -2.2619276 6.343887 2.3743572 15.839623 2.2804196 -6.194484 0.51943374 0.07337274 5.755472 13.299171 -17.162788 -3.6408708 14.045034 -9.787519 1.656955 3.8842204 1.0137725 -10.431841 0.9765713 -3.698835 4.4599667 6.9818945 12.5702915 16.923834 -2.147881 -11.762133 3.6088538 -6.8235984 -7.8734703 8.1926985 -1.2219793 8.018666 8.965448 -8.221219 7.99577 6.169014 10.244651 -0.21283787 0.31817085 -3.3603778 -1.4204153 16.059374 6.3024507 -8.15115 -12.024119 0.08518794 2.0239828 -5.827861 0.8286104 6.293626 3.6575022 -1.0569293 0.52996516 6.2365007 8.077929 2.5894477 15.902897 -1.1705912 -0.66206074 -1.7847977 1.7694235 4.266852 5.9410777 2.6222157 1.6440201 -8.469523 -1.1892138 5.7440686 5.772869 3.7694316 -5.26999 0.8290775 0.29196054 2.622394 3.4603374 -4.98382 -0.80984133 3.884118 -9.016073 -1.0115789 -1.5610492 -4.761926 -1.3389213 12.578291 -3.0071464 -4.759008 5.975241 -6.202434 6.7541723 -18.384916 0.6756073 -5.600876 0.6110745 -6.6035814 5.855159 1.7773296 4.3761864 -4.8805246 -5.306717 2.1623068 -0.2103613 13.872739 -1.9354656 -5.779725 -1.1690049 -0.18135752 -2.2380362 3.194392 -4.4228477 5.6929574 3.610866 0.6756913 -1.1806246 -2.7408707 8.889664 7.2559915 -0.927366 -0.86862755 0.6083244 3.0151591 -3.068079 6.8797283 -9.203268 -6.528595 -3.7944126 2.655574 -5.7880025 0.65389717 -4.2516966 7.2611203 -0.74318826 0.97202086 -5.211521 8.405823 -4.811929 -4.644132 -1.7858974 3.0613852 0.582217 4.11844 14.493284 -2.7664502 -7.6575823 7.2558184 -3.0050857 -3.2716513 -1.1375202 -5.452634 -2.2943912 9.800866 3.0796738 2.1932774 -4.3857274 6.7116895 5.295732 9.684669 2.5608618 6.993896 -2.472263 5.099091 -7.139851 2.580899 1.3452003 4.5431976 6.409875	2-oleoyl-sn-glycero-3-phosphate(2-) is a 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphate(2-) and an oleoyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 2-oleoyl-sn-glycero-3-phosphate.
5320053	-1.9462941 3.0438612 -2.8114421 -4.5395885 -0.7248841 -7.5043483 -6.812257 4.262724 -2.3530474 3.362578 7.397782 -8.38033 1.7393366 11.019545 7.1242437 -2.7459795 5.5008516 0.16181633 -12.44931 2.025536 -3.4557543 -6.4769025 -1.2725292 -7.7014008 1.9383276 -2.1451628 -0.19086415 9.875311 -3.605262 -3.2405677 -1.1374524 -0.37439913 4.5690603 1.9125975 1.8433208 4.446714 1.1303707 2.7635345 0.78664917 -2.1677341 0.75799906 1.698957 1.0614767 -8.317799 0.7564527 -2.402494 8.116853 -3.4030225 0.7485593 7.355884 7.256545 -0.8209951 4.774765 6.1040525 -1.1679196 0.8238102 -6.497615 -6.5858445 -4.0958047 -1.83641 -1.444091 -2.051714 -1.7015103 2.2725432 -2.9425468 1.9492807 1.3317128 0.58351004 -0.48430339 5.134876 3.1607237 0.4697036 -2.3134737 1.1189061 -2.4691005 -3.4541473 -7.367203 9.783053 8.4235 5.798998 0.51322377 -4.012588 -0.029243497 0.14551228 0.89260924 -0.29707232 0.830305 -3.3122854 9.097325 -3.6324086 -2.0006533 -6.825489 0.74755895 -0.13100803 1.7898188 0.4988566 2.2504878 0.5891989 -5.272543 -0.3533427 -1.9646846 -7.2368326 -8.257028 -3.2178223 5.5330343 2.003315 0.279056 -5.056022 3.571206 -1.3020643 -4.2116385 -2.267456 -5.2362504 -1.7549891 6.651722 -6.014777 2.1872108 -0.04823917 3.259581 10.039063 4.3590393 -0.26138943 -2.1714656 -0.8507929 8.052148 -8.323901 5.250528 7.0958633 -2.7366717 3.1837754 5.033251 1.6470747 -8.821234 1.8419288 10.991553 4.6201487 -2.8987432 -3.8150609 5.609944 9.538557 -4.7067466 -2.0007384 -2.391134 6.9304953 10.332785 -10.74495 -1.0883566 -0.03889423 -9.479557 1.091218 7.842363 -3.9228926 -15.9630575 4.034599 -1.8998983 0.53529906 5.987452 2.8596182 2.5006495 -9.735613 -4.0601816 0.52253616 -2.2050266 -6.022874 8.524988 -2.6102285 9.438585 5.587415 -3.5725985 -3.9270284 0.43017465 3.7136497 6.570325 -1.2386615 0.36180556 -2.7852185 6.1129465 2.463953 -5.033158 1.7350688 5.9826183 -1.9309825 -9.693413 -3.7289555 4.835859 -0.8187985 -7.0072775 3.2899206 -1.5406746 0.57650876 6.342675 -0.27036288 1.3398008 0.0652111 -5.965543 -1.9218562 5.7210817 -1.1907853 -2.311374 -0.83857685 1.5444393 -9.765319 2.2843726 3.6367643 -1.0454553 0.74893415 -0.21982983 -3.6269689 6.2460785 1.5949678 -3.115772 7.721594 1.307528 -1.3725102 5.4584727 1.8222054 -0.38314602 3.4877272 -0.67204577 -4.3963337 1.6989728 -6.387509 -7.5006227 -2.375255 -7.5382457 1.3747356 7.442562 -2.53938 2.12506 -4.5075693 2.946765 8.979038 2.7178783 -3.845282 -3.785014 -0.56889546 -2.8314645 0.29381704 0.058588177 -4.0288525 0.8338997 -5.3586445 -5.1732917 -0.47681108 0.38379103 -1.7231128 3.9374704 0.20486964 -4.6767607 3.181857 1.7658517 5.8449244 3.3892376 -0.22546865 -3.8168685 -1.7786005 3.747706 -5.924793 0.92696 -7.966654 -1.5276026 -7.016755 -6.641834 5.859383 -8.763638 1.3181654 -0.9600562 2.230601 0.686718 5.3012853 2.4742055 -2.8350215 0.25187433 11.241916 10.081976 -2.0872078 3.6890929 6.1863623 2.1448736 -0.41875157 -10.825422 -4.666715 -5.9111185 7.0608025 5.1013494 -5.5250673 3.3073394 0.18899894 9.668627 3.233748 2.4147606 2.4621668 8.14408 -1.3382502 1.8046045 -5.801301 3.0225935 -0.60127985 1.4675304 5.043088	Neobavaisoflavone is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation. It has a role as a platelet aggregation inhibitor, an antineoplastic agent, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.
121871	1.5320243 -2.1057045 1.6541657 -3.868542 -3.9612582 -2.9955482 1.4732208 6.0046744 -2.0486739 6.2781696 2.772049 -4.5733514 1.8771737 -0.3340756 -0.7756635 -3.2907174 7.500667 2.0390177 -8.422216 0.18437704 -5.4318094 -4.186646 0.6141575 -12.564496 -4.6685634 2.597214 2.7723832 10.705044 -6.33269 -4.194669 -0.96703166 -0.6650372 2.3310673 8.914214 4.631947 6.2278953 0.48695418 9.793779 -2.3353045 7.657773 -2.452282 -3.6526706 0.04080583 -3.3054028 -7.5145297 0.05742681 1.7713648 0.7453402 -1.0499278 5.8771324 5.116282 2.5818195 5.796913 4.0382767 4.392848 1.3169128 1.3216923 -1.7067791 1.0746881 -4.3302484 2.5824127 -9.861571 3.1694684 10.880611 2.359959 -1.1925988 1.983037 0.2899207 3.9520183 -0.22982118 -0.21408975 1.3237895 -6.7905555 6.8919697 -0.15462834 -0.3124854 -2.8281362 3.2028081 2.8341796 0.68085086 -4.931711 -0.33009785 1.1661189 6.4948063 2.8992689 -2.420741 2.6564813 4.2814837 8.430333 -3.2095747 0.2581908 3.489868 5.0079465 2.2699695 0.40460202 1.202184 2.4559696 1.0264767 4.3393507 5.587347 3.6888237 3.6595154 -1.0226468 -0.401205 -6.8229823 3.0782843 -2.5536246 4.1471424 3.775695 9.533937 -5.1157618 1.823633 -8.981479 -5.2497816 -2.6895363 -0.66542673 -0.4299789 3.1009793 3.008318 7.8997793 5.1734343 2.842164 -3.131907 -2.1293004 -0.5582837 -9.776208 6.0924945 7.607738 -0.21522468 8.321382 8.207328 -6.070081 -4.929138 2.7597084 4.0065947 -0.8794665 1.9302323 5.5659785 12.937991 0.08152482 -9.458142 -0.65857965 1.6775885 6.442383 10.31647 -15.795895 -6.2552977 8.291053 -7.7611685 2.7486124 1.5152504 -4.8666153 -8.003608 5.5486264 -3.4199977 3.339025 3.1291542 8.517973 12.324556 -0.3539913 -7.516953 2.971679 -5.274905 -7.143142 0.13051856 1.0108917 8.666984 10.20049 -4.9015756 2.8082488 5.0162716 8.277618 -0.08803612 1.6254356 -0.4263119 -3.3131294 12.923162 7.5852194 -9.398099 -6.203429 5.6866198 -3.1900697 -4.4849176 2.2470345 5.4124975 2.6611052 -3.8768063 1.5738579 2.8078384 5.532429 4.6229973 7.9829955 -0.09230663 -2.080805 2.7498918 4.522981 1.744926 1.4384273 4.147563 1.7645229 -7.0377874 -1.1957872 3.033896 4.0812874 -3.4531236 -4.7440033 0.58107656 -0.9534984 1.9807584 0.48415247 0.78141177 2.056048 2.3690002 -5.240439 3.544125 0.86145246 -7.254089 -0.12468919 8.474323 0.09484452 -0.957373 3.3996968 -5.0595827 4.3791056 -14.32758 -0.94899505 -3.6549027 3.8078532 -2.013676 4.459202 1.9493985 3.4674268 -4.0224204 -3.1587086 -0.41474205 1.6089902 7.6797347 0.20191483 -3.4299269 -1.8501558 0.34782425 0.1309489 1.6826603 -2.504927 2.71538 1.9623873 2.4972434 -2.0734596 -5.6619945 2.5544932 5.6880302 4.117313 1.0060513 3.0107253 -2.5787997 -2.3386059 4.5055323 -6.984152 -3.6195173 -1.5652494 0.3569001 -2.5045772 -1.7146834 -5.2152424 1.7160103 -0.5108535 3.633581 -4.714336 5.8895626 -2.7442822 -3.607948 -2.1328337 3.915613 4.7128763 3.6665297 3.7124047 -7.413493 -1.3783264 0.86177987 -3.7215917 -9.070868 -0.19668975 -6.0257664 -3.6942837 5.6098976 -0.19079076 -1.0869901 -1.4739863 7.4400396 5.676738 10.38355 0.796048 8.250418 -2.7064376 -0.23838848 -9.509276 3.6590106 5.179758 6.5898533 4.3765345	MEDICA 16 is an alpha,omega-dicarboxylic acid that is hexadecanedioic acid carrying methyl groups at positions 3 and 14. It is a free fatty acid 1 (FFA1/GPR40) receptor agonist and an ATP citrate lyase inhibitor, and exhibits hypolipidemic and antidiabetogenic properties. It has a role as an antilipemic drug, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an EC 2.3.3.8 (ATP citrate synthase) inhbitor, a G-protein-coupled receptor agonist and a hypoglycemic agent.
57339222	-0.22659886 3.4191933 -1.5076798 -5.478207 0.9553865 -6.843699 -1.4097576 3.9787877 -3.977496 1.837338 2.8307362 -8.771643 0.108765334 -2.9037788 -3.3960454 -2.8343565 -2.4954426 -0.9433156 -8.602355 3.5017488 -6.7736344 -5.640312 -3.3574212 -7.575805 -2.396056 4.669934 1.6934491 3.3106186 -3.3526297 -5.3323007 0.68707013 -2.831765 0.52467185 5.988265 3.8882189 3.7351103 -3.4690325 5.7433987 -0.53520864 7.234762 -2.4000368 -2.3226554 -2.6286337 -1.5002081 -8.225307 0.16588277 -1.7929144 2.7190542 -2.6710603 5.409468 3.3477013 2.195191 0.02513434 3.0996742 3.189704 -1.5521079 3.8971322 0.30061156 0.19246727 -4.5895414 -2.5815804 -5.007798 6.9300323 6.9857397 -2.5060868 2.800505 3.9441679 2.8044407 -1.3642197 1.5369523 0.8344692 4.0940547 -6.2352996 0.46764725 -2.945413 -0.38740337 -2.538194 2.0576568 1.3119295 5.738926 -7.0439725 -2.501596 -1.7166137 5.871646 3.8289943 -3.450264 1.0840867 3.57647 7.5265555 -1.0939193 -1.5158267 1.0789722 -1.0520124 2.7939622 -1.4040102 2.0196795 0.022891447 -0.5970129 -1.5162272 3.717796 3.8935225 3.4645336 -2.1579604 -2.0918045 -1.4932992 -1.6469524 -0.80969965 1.2992097 -0.6793009 4.3849854 -3.9719796 -2.7025266 -6.4190288 0.49321532 2.3097582 -2.2310262 2.2025604 3.5618994 2.7389994 5.96811 3.2426686 1.0582952 -6.5790477 0.30186552 0.6116021 -5.5447745 6.8790526 7.509428 -1.199717 1.3841894 9.490245 -1.1093456 -3.2835937 4.300166 5.359327 -2.1412888 -1.7996091 1.3075452 11.2634735 -1.3135059 -1.8818631 -1.0110841 1.2816949 4.961363 7.684118 -9.568505 -3.6689084 6.528585 -5.7357264 1.199457 2.3761106 -0.4771436 -3.9802537 3.2486486 -1.4663348 2.0268772 7.4048076 5.380867 5.6119514 -2.0182018 -5.504837 0.00022298098 -2.9834397 -5.777864 2.910788 -4.356545 8.080869 4.035441 -2.8989463 0.71421236 -1.7566369 4.9404454 1.0359353 0.29953313 -0.8687496 -2.9037666 10.8351755 6.019228 -9.498029 -11.57211 4.453475 -1.8276525 -4.5595145 0.44991684 7.193396 4.5599766 -1.168388 -0.5611484 4.7638454 5.050906 5.618972 6.7359166 0.46602857 -3.9865394 -2.4437323 1.6901437 1.5138961 3.6975932 1.9751599 -2.3093967 -5.133131 -2.2101655 2.889551 3.0562596 0.37983978 -3.0646706 2.5967553 1.5578009 3.3194947 2.2437131 0.89264065 0.5006187 0.72082615 -1.5184917 1.32726 2.434189 -5.3011203 0.0514848 4.290221 -0.23245984 -1.2297381 2.636261 -3.4487512 3.6660254 -11.153892 0.28783897 -4.9564576 1.50372 -5.3426247 4.9086885 -0.24087232 4.380122 -6.3180456 -3.8635957 2.7103426 2.129767 5.551469 -0.67197204 -0.027773142 -0.52136904 0.55734324 1.1695096 1.7119255 0.19343804 2.198689 -2.4619625 -0.9332738 -2.6844113 -3.2127476 1.9614704 6.0597763 1.5233058 -1.227508 3.4062486 -2.3290353 0.2958754 4.743407 -5.4948454 0.8190737 0.4473359 0.71311426 -4.8680286 -0.9339123 -0.7445844 4.2820086 0.9642731 5.0926056 1.7534244 5.466544 -3.2098272 -3.3151155 -0.283978 2.2771194 1.4665422 5.714004 0.41681966 -1.0811096 -1.561819 -0.040648043 -2.081491 -4.0252028 -2.205565 -0.71643126 0.79540515 7.3534913 -1.2705729 0.6767469 2.0780678 2.9300723 -1.1548461 8.51814 -1.6000538 4.1830726 -3.1169817 -1.4297061 -7.983935 1.6500167 1.2676522 2.716725 3.6606658	N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine is a dipeptide formed by formal condensation of the carboxy group of (3R)-3-methyl-D-ornithine with the side-chain amino group of L-lysine. It is a conjugate base of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine(2+).
45480632	5.631264 8.772107 -1.0584998 2.4362533 -1.3945739 -16.083921 -11.77912 1.3531429 7.833937 10.280882 -1.2540184 -1.7231656 -5.150534 12.738361 6.9546275 -0.34825826 6.562824 -2.1756625 -16.880457 9.801586 -7.052572 -14.3153305 -15.525852 -2.8452215 -9.989207 3.75868 -1.3568782 7.825281 1.3036877 -5.3760347 3.625648 -3.4923897 4.7446632 9.20058 16.946177 -3.7271693 -0.3459166 8.872873 -2.6802158 -3.5125263 -9.687769 5.970262 10.466925 2.3499403 -0.08170606 -7.227068 3.029452 -2.044782 -2.770916 12.13932 10.009116 -7.8387527 11.755973 -2.4140677 9.180299 2.1068516 -2.6653626 3.8965251 -4.1805606 -0.30483055 9.54329 -9.025649 -5.3479176 12.185654 -4.0834975 -3.4073179 1.9061455 8.747684 -0.10230659 -8.332052 -0.8986913 6.3261538 -4.4150686 2.2236261 4.8141294 -3.6768403 -5.801504 9.187781 -0.35735205 3.367401 -8.2837515 -4.025928 3.0138924 4.2333474 2.6385622 -7.3715506 8.979233 -4.373965 9.06968 -4.600922 1.1977729 0.23644555 -0.05242662 1.9142531 -5.0244007 -2.3738568 1.5380702 -1.5843937 -3.9361775 -6.7123203 3.7582614 -3.839955 -12.884703 -0.88200545 12.7908125 4.9462686 1.9765402 -4.4177895 -2.6958547 0.3994664 -2.445891 2.3668368 5.133217 -0.52176416 14.713169 -8.707202 -3.968569 1.3010709 14.611329 4.842359 6.3079386 1.261825 -9.436737 -3.629852 11.011059 -18.643505 16.493055 4.4341793 -10.4313545 8.436596 1.935491 7.5346646 -11.221538 10.324663 19.744886 3.974064 5.3372436 2.7666197 5.0595045 11.572418 1.3329158 -1.555271 4.0443807 5.4226413 11.259499 -2.5058353 -4.989576 11.529178 -11.980095 2.6014657 6.8308644 -2.1940045 -8.84029 1.4843321 0.5287939 2.7614298 13.251466 8.426795 9.175402 -4.39444 -14.536112 -0.70460117 -7.740401 -2.8438878 0.7531328 -3.293421 18.487328 7.3095493 -11.668493 -4.482901 1.489665 5.9714475 6.1439605 -1.1764859 -1.2640024 0.7965876 3.554155 8.251052 0.7562402 6.392057 -6.796518 5.389802 -9.855628 -3.101189 5.021988 -4.9278836 -1.1666845 -6.3918815 2.4202168 -0.3407613 8.921875 1.7102402 -2.2245235 4.5079055 -1.3317755 5.176526 4.094491 -0.7152187 3.5374978 5.240034 4.256031 -5.3154073 5.1874433 13.175232 7.74438 0.19499761 1.8629545 -6.4424605 1.8336291 6.184869 2.5646858 -2.4401538 -6.43888 -6.591888 -5.6466513 6.1892743 0.84798455 -2.0484931 1.96518 -11.64898 2.0048423 -8.773482 -1.2279705 3.5992098 -3.3201537 -10.039588 -10.256655 -3.4603672 2.5371583 2.7136934 2.124514 0.6127155 8.723376 1.4947568 0.775422 3.0504236 9.687583 1.1528815 -8.725109 -8.66298 -5.636032 -9.027983 -7.9247723 1.0887351 3.6430635 -0.5815378 2.61438 -3.95213 -7.660538 -10.29347 7.5716105 6.0855575 -2.1575785 4.2248383 9.107414 9.650526 6.992019 -13.287751 -6.9561625 0.33762378 -12.44195 0.11200319 -2.8182726 -1.3513104 -6.407157 -8.797849 4.2047296 -3.0777056 6.9940176 4.0740848 0.27990896 1.6899933 -1.0863907 0.7916941 14.239036 4.654531 4.7672205 -2.0350883 -0.5407168 3.3963377 -4.325411 -3.0265667 0.17069247 3.9003596 4.8974166 -9.680281 -13.122679 -4.3424106 6.256939 3.1203024 0.34335524 -1.944901 17.48472 -0.9224236 1.839108 -15.233504 4.1949563 -6.63293 -0.35014844 5.985296	(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol is a trans-fused organic heteropentacyclic compound consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound.
85519	0.12270467 1.347115 0.6389733 -1.3337027 0.40004972 -2.6524785 -1.6544561 -0.22052982 -0.58628297 2.1579266 1.592845 -1.4430729 0.52011865 0.6284148 0.654619 -0.5058319 0.92819494 -0.8158194 -3.7929487 0.7422514 -0.97077656 -1.7012721 -1.5250679 -3.8211741 -1.4547098 1.0501788 0.33223706 4.627274 -1.4832351 -2.7826755 -0.3479375 -1.5526152 -0.8077517 2.836656 2.9259562 0.825067 -2.6473808 3.9631941 0.7261054 1.4033409 0.21548216 0.31978273 0.6778726 0.0527606 -2.1881216 -1.2825311 0.44084477 0.6758869 0.36413014 2.399611 2.535775 -1.0165561 1.6088808 1.877864 2.4114146 -1.7359029 0.73256445 -0.01747451 -0.39613077 -1.3081915 -1.3058987 -2.5360062 0.875505 4.423102 -1.0289756 0.54052126 0.3035419 -0.5548048 -0.25495604 0.6121556 0.39459157 0.94885445 -2.6738029 0.8552444 -0.96219134 -0.30123433 -2.963835 0.4925319 -0.036926404 -0.008909881 -2.9658113 0.23347168 -0.9246194 2.3318915 0.90080047 -1.1721547 -0.43826416 0.66331774 3.0366664 -0.8302078 -0.8336719 2.0520697 0.9672241 1.6623576 -0.64873093 -1.1227354 0.9844582 -1.0106171 1.8124154 0.8940361 1.0899427 1.2149298 -0.048059445 0.1951291 -2.2497067 0.36872274 0.22896282 -0.5839394 0.10248945 3.9045873 -1.2250292 -0.13019657 -3.3837154 -0.21408014 0.19329342 -1.3165878 0.24781185 1.554447 1.6259087 2.4607382 0.8938354 1.5862699 -0.12245038 -0.61202514 0.81611115 -4.1812444 4.052059 2.1249018 -0.012837119 2.6567647 2.815387 -0.6115947 -2.465999 3.7619948 1.3867302 0.80778027 -0.062032755 1.6977935 4.752139 2.4605303 -1.6329364 -0.17110184 -0.9716986 2.269357 4.027027 -4.2850766 -1.0421292 3.3568213 -2.8524776 0.66670346 -0.35888812 0.8343677 -2.0288827 1.0955206 -0.706658 -0.0010263436 0.58923084 2.7427 4.6726737 -2.0115244 -5.097393 0.75620943 -1.3938297 -3.0263374 1.3143257 -0.52495265 2.5907207 4.0919952 -3.5885203 2.043191 1.5737736 3.118909 -0.051742435 1.504417 -0.30226773 -1.4800736 4.6721888 3.500193 -3.0373385 -3.7279248 0.91277766 -0.14745978 -1.7221284 0.07599543 1.3665919 1.2197988 -2.2907944 -0.14415371 0.7041956 1.7826254 2.1664205 2.9078283 0.4494059 -0.83047926 -0.10654451 -0.100898266 0.7390773 1.1666175 1.9248753 0.21711013 -2.4758375 -1.2301694 0.43224275 2.7308853 -1.2446604 -1.1057302 0.68329954 0.71482676 0.73219836 0.69714934 -1.9395941 -0.88446754 0.800781 -2.2532237 1.421723 2.1537755 -2.2127979 -0.092498936 2.0404236 0.8774151 -0.53685707 2.1860816 -2.0465937 1.5951182 -5.0009627 0.6981788 -0.53682625 0.7673466 -1.15377 1.5100963 1.2276099 1.7541181 -2.017407 -1.8234587 0.18438531 1.545086 2.4395814 -0.19017477 -1.2010072 -0.27168766 1.4159439 1.6341443 1.7930946 -1.221978 0.20295899 -0.6797472 2.415745 -0.65496033 -1.3462731 0.54287434 1.5268924 -0.060604878 -0.021990083 0.14071295 -0.12653705 -0.6066421 1.5969474 -2.9251761 -0.90291 -0.63152677 1.3770078 -1.603373 -2.2911625 -2.9651208 1.1650715 0.9146805 0.9406922 -0.07221395 2.5487247 -0.86233175 -0.9942322 -1.6914009 2.7353046 3.1041114 1.9154061 1.0060488 -0.9668364 -1.9718958 0.75820756 -1.2970258 -1.8002751 -0.79918116 -1.4708471 0.2466818 2.1965926 0.6666242 1.3274568 -0.39126852 2.0030265 1.4333777 4.129115 1.2650901 2.2796469 -1.245945 1.2591007 -3.132745 -0.11028334 0.22074592 1.5404174 0.795797	3-methylthiopropyl acetate is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylsulfanyl)propan-1-ol with acetic acid. It has a role as a metabolite. It is an acetate ester and a methyl sulfide. It derives from a 3-methylthiopropanol.
94388	0.28705075 7.819678 -2.2151682 -2.268835 -0.3532321 -6.156315 -6.849064 3.028842 -4.1547003 3.8174179 7.6380324 -5.942724 2.2203503 5.652734 4.746845 -2.3131819 0.33419457 0.8261409 -7.387444 4.257893 -5.417451 -2.645471 -1.3934765 -5.1080294 -2.3850608 0.34971008 -2.4243813 5.81445 -1.2715993 -6.55929 -3.927611 -2.2741094 2.4238176 3.6262743 0.5772477 4.6718283 1.3735962 2.8989816 1.4247773 0.54571664 -3.832888 -0.16039824 4.5231185 -2.3555121 -3.0191398 -1.0142648 8.414016 -4.5447135 -3.5668921 -0.45835364 7.911852 -2.1056404 3.3539085 4.2455745 -1.2401645 -0.66566634 -1.1956946 -4.26744 -5.921231 0.6944168 0.6611882 0.4116267 -1.2693624 2.625736 -1.3643062 2.5766592 -0.20688371 2.05408 -3.4619775 2.0261917 -0.7752869 0.7757089 -1.4070544 0.5700387 -1.2330691 -2.2660263 -1.503198 4.629835 7.3314495 4.5272465 2.856749 -4.2101073 1.0751443 1.8460624 -1.6539246 -3.0914085 0.76356554 -2.50341 5.031041 -0.14136523 -0.6611765 -5.7375984 -0.14853849 0.20372179 0.412736 3.2984865 1.2808907 -2.527606 -6.4218264 -0.6424614 -2.712084 -2.5308778 -3.1963282 -1.6237714 1.3493297 0.2934453 1.684516 -5.1488495 1.8224871 2.1502929 -4.1129684 -2.8690562 -3.7718658 -2.738326 3.4745054 -2.2979007 1.0434388 -0.8773952 1.4737653 5.784717 1.2850745 -1.3273427 -6.150899 -3.4729297 7.9357595 -5.3634677 4.8517213 4.4299626 0.6352719 1.0509145 3.0349889 -3.43097 -7.192162 1.6361957 4.0649495 4.1620674 -0.9309523 -6.9768963 2.4277437 4.0770664 0.123104714 0.93738383 0.071633905 4.047639 9.813676 -3.7875926 -2.9710917 5.3742504 -3.7882237 1.4138967 7.815216 -5.4749002 -10.453978 -0.7352788 -0.8655415 -0.49405828 2.160874 0.27482474 -1.5263649 -5.4451547 -0.2619576 -0.122889556 -5.5676446 -0.096720405 1.8999751 -3.5051548 10.098754 4.576409 -4.8463225 -4.3357515 0.07195214 -1.946425 6.301244 -2.752701 6.2689667 -3.5784502 5.742759 0.18144396 -4.7564983 2.3243997 5.893028 -0.4950723 -5.060209 -3.2389379 2.5526001 1.8190112 -10.001482 5.2216463 -1.7397897 -0.3916065 8.884274 0.75971824 -1.7746477 -4.911013 -6.3087063 -1.8803737 3.6473384 -1.6315796 0.29739127 -1.6050478 0.41564447 -9.356785 3.666249 3.7358477 0.94790155 0.93845063 1.781039 -4.321588 6.0651684 4.563022 -2.5635667 9.751713 2.122557 3.6165538 6.5541925 -0.3270192 -2.972565 3.4133413 -0.7271758 -0.7525396 5.103524 -10.283502 -4.369507 -3.5005841 -7.2312016 -0.8686813 10.339366 -6.453411 2.7367938 -4.556655 3.3616524 10.801753 3.6257079 -1.856205 0.09387196 0.47502804 -3.731399 2.0802212 2.896976 -0.41678575 2.100018 -7.0055237 -5.144645 2.359994 -2.4403467 -3.5659049 6.166862 0.71619165 -6.0653486 2.2474794 1.5759993 7.0443053 6.9650054 -2.7384696 -4.6481037 -0.402899 4.608859 -4.9140606 0.6604152 -8.192297 -0.033298954 -1.9539808 -5.895664 3.364709 -6.260582 -2.1468556 -0.9021305 1.3983948 3.1192725 4.619841 2.4134443 -0.2546063 4.0203896 10.8679 11.138298 -6.418794 6.0272326 5.8110585 -0.052763864 -3.7243257 -6.9184513 -7.9690385 -5.4888253 5.94052 4.4624643 -2.1265948 2.2609837 -0.014676638 3.3192697 -1.0698872 5.055114 2.9164588 5.7870307 -3.7385504 5.0737405 -2.1813238 2.2772946 1.0168082 1.7701875 2.3667347	BNPS-skatole is a bromoindole that is 3H-indole in which the hydrogen at position 2 has been replaced by an (o-nitrophenyl)sulfanyl group and in which the hydrogens at position 3 have been replaced by a bromine and a methyl group. It is used particularly for the selective cleavage of tryptophanyl peptide bonds (cleavage occurs at peptide bonds after amino acids with available C(gamma)=C(delta) double bonds such as tryptophan, tyrosine, and histidine). It has a role as a reagent. It is an aryl sulfide, a C-nitro compound and a bromoindole.
54711003	0.98142153 5.4491787 -2.533604 -3.09253 -1.5930823 -6.3669586 -5.9364886 2.702996 -1.5333855 2.0114431 6.705092 -5.7606883 2.678694 3.0964136 1.7651474 -2.8986647 4.9925613 0.8496507 -11.61928 4.514538 -3.5045505 -3.9475822 -1.2003996 -5.7721515 -3.6331835 -0.2557622 1.8269184 7.8292923 -2.546636 -6.3189635 -1.8140395 -1.1847663 3.680148 6.570313 4.9729447 5.462346 2.4009683 1.49472 3.2527666 2.1326215 -2.2703416 0.67200816 0.36486894 -2.4371269 -3.983022 2.457395 2.9780746 -3.1230342 -1.405766 -0.9010707 4.9651427 1.3266563 2.2473702 4.1530223 0.32166433 1.8622218 -3.039391 -1.0983242 -2.0013607 -3.815075 1.8008012 -1.1110243 0.64527905 3.761452 -4.433324 2.0683997 2.3995895 3.3776677 1.2230647 0.75840896 4.418095 2.583084 -5.3873224 -2.3909025 -3.4053214 -1.1119645 -4.977195 3.9947476 6.4244294 7.8344955 -1.2301027 -3.5636683 -0.26558837 5.1098676 -0.13379958 -2.1642509 -3.8707442 1.1865019 5.4192157 -2.310135 -1.488143 -1.963947 1.7470078 2.7116232 -2.0840232 1.9311205 0.4159115 -1.607473 -4.8882346 0.40338546 2.6636379 -2.4074345 -5.1968136 -1.5640361 0.2907809 0.56624055 -0.16935647 -0.27855644 0.050023288 2.7571635 -1.365257 -1.4381838 -4.577754 -4.451543 3.4762297 -1.8167554 0.153424 4.9942107 3.2257063 5.7351584 3.9174914 -4.4374104 -2.1096787 -1.3909385 3.4435532 -4.2922273 7.913237 4.6128993 -1.5693868 2.426329 3.0568154 -0.57539773 -7.8778553 4.441191 8.140628 0.96117306 0.72927874 -1.9480643 8.360044 5.4757833 1.2418554 -0.54942936 0.87495846 3.0592031 7.325216 -9.131295 -5.3429346 5.903283 -3.8931508 -1.774065 2.8067355 -1.5373745 -7.204643 0.7436454 1.2507894 -0.5883775 4.522795 2.4211211 3.5275133 -3.636328 -4.2133203 1.6870905 -3.0637665 -2.2317474 2.6566966 -6.415371 10.484758 6.1515865 -3.662172 -1.000445 -1.3213606 2.1814106 5.4618998 -0.053040817 1.1179988 -0.73128074 5.502369 0.44219482 -0.98860526 -0.5369785 3.8709638 -2.5302505 -5.340132 -2.5454648 4.4939594 0.79616326 -6.8575797 2.3235435 -0.24664289 0.003305823 8.854867 3.4472082 2.3796673 -1.8768528 -0.9602394 1.7234918 3.9953475 -3.454905 1.7457902 -0.93113744 1.1798403 -3.0558233 1.2726191 2.300878 -1.4730434 0.8593811 3.0478067 -3.4278777 6.4543633 0.8331957 -0.91334325 5.9303784 4.3411856 2.5096695 5.8874063 -0.079787694 -1.1722107 -0.35207647 0.8018333 0.24447878 1.8530899 -2.9101977 -6.458996 1.5415933 -5.450409 0.91903865 0.05246839 -3.080825 1.04563 -0.6910068 1.8930378 6.046378 -0.38509548 -0.8845581 -0.4208486 0.03623283 1.1386911 -1.570243 -2.3488848 -1.103637 -0.8398747 -4.6486773 -3.4123244 0.7369276 -0.5498392 -0.7161083 2.098143 1.437108 -4.1142817 0.5827496 4.3898134 2.783236 2.2453933 0.31701386 -2.7400122 -0.7175454 4.6237946 -2.8502536 0.6121789 -4.7744813 0.59081215 -4.046193 -3.1848903 1.103169 -3.2594445 0.498283 3.4274118 1.4106278 1.9636086 -0.08181326 0.79495 -0.5332134 3.0365057 6.0920076 3.9719222 -0.7239211 0.70025575 2.461836 -2.0972505 -0.98551583 -5.7680955 0.99361724 -1.0186383 2.276372 1.598913 -0.80451405 1.4335848 -0.23364428 0.75195694 -0.22602814 4.913362 -0.5173598 2.463137 -3.258768 0.7142973 -2.6289663 0.76222515 2.9562564 2.7604685 1.4413321	5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one is an organochlorine compound and a pyridazinone. It derives from a muconic acid. It is a conjugate acid of a 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-).
442426	0.5628363 3.193494 -2.0103714 -0.8359182 -2.9670756 -3.9323165 -3.0398157 -0.5653814 -2.5361423 3.5209787 3.2262113 -2.5132728 -0.65545994 5.6399517 0.30028763 0.44422212 4.1860423 -0.48429096 -6.337858 3.4018588 -3.54392 -3.5015984 -3.4851756 -1.1548195 -5.013634 0.6461163 1.1968796 7.1066556 -0.07828191 -1.8562294 0.77119684 -0.83128697 -1.572822 3.4530275 7.905927 1.9520825 0.37744826 1.4430914 -2.6354609 0.62169147 -1.7016075 -0.26185715 2.8434887 0.3746608 -1.829582 -1.4001932 2.110478 -0.94394195 -0.88930273 3.3049557 4.1378603 -0.89493346 2.3512604 -1.1061305 1.073542 1.9932151 -1.2586585 1.9875101 -0.88323987 -0.28314048 0.3470835 -2.0587587 -0.12597665 5.3731513 -2.3416958 1.0000825 2.1082108 2.7455153 2.3918548 -4.838148 -0.20201942 3.8567705 -2.7709901 -0.4978199 0.46262035 -1.6342406 -3.5802712 4.876692 1.1675888 3.5624669 -3.818075 -0.79679704 0.8095844 3.7776794 1.3275104 -4.0999427 0.6389941 -2.946918 5.4426007 -2.3842878 -0.20952666 -0.32241887 -0.1495038 1.20412 -2.3426034 2.1941683 -1.4383109 0.35856774 -1.3766516 -1.4879949 2.737178 -3.1381383 -3.1772962 -0.9896532 1.7194638 1.1670232 -3.614134 -1.1497052 -1.0039375 1.9735476 -4.0089555 -1.4358847 -1.1311156 -0.65607125 2.4713845 -3.078417 -0.543056 2.9271145 2.6680002 2.7784276 1.2778238 1.8608836 -0.5706782 -0.24795637 2.414811 -6.4873805 6.04456 2.941165 -3.2995696 0.78858864 3.240947 0.49115908 -4.7810593 1.5013587 3.3407328 -0.43628258 2.1867208 0.44157773 4.0287905 2.449026 -0.49953017 0.042228013 -0.12009007 2.9690504 1.3622867 -2.436498 -2.0441961 3.6848092 -2.6249123 -1.3133414 -1.1913736 -0.5748388 -3.875964 1.5555527 2.3995316 -1.7968475 1.6843041 1.3013698 2.9583225 -2.2728057 -4.096081 2.8109558 -0.1681891 -1.7937559 -1.8916734 -0.77838194 3.2021267 2.1361637 -1.3069772 -1.4047253 -1.5208547 4.071556 0.33494836 0.35747272 -2.0521107 -1.3782672 1.2108942 2.5193267 -1.5124109 -1.4372957 -0.23602101 1.3356678 -2.9185688 0.17337947 1.712186 -1.4023025 -1.1435355 -1.4941227 1.708352 1.368225 3.562878 3.2607355 2.563158 -2.333484 1.241445 1.2706509 2.4803479 0.22950007 1.8718618 2.229215 1.3425894 0.8725921 1.988581 2.479835 2.266049 1.8358243 0.18268746 -0.04339251 1.77928 1.046239 1.1630217 -0.7659883 -0.16078696 -2.37908 0.14756691 0.35573286 2.087235 -1.933025 -0.9496766 -1.1114837 0.24230891 -0.17906311 -1.0334816 0.52570647 -0.59701765 -0.38344872 -3.3136172 0.23187853 -2.7478375 3.3104272 -0.093117386 -0.5005814 1.7954429 -0.04978712 2.2625191 -0.43340608 0.47626162 -0.7975233 -1.6089283 -3.4242525 -3.3953645 -0.87732303 0.44687006 -0.2716401 -0.09222433 0.95707023 -2.2056994 1.1728905 -1.6880075 -0.9830942 1.9586558 0.35738406 0.48509604 3.3296251 1.1699932 0.493938 2.709573 -1.6850036 -0.6106994 2.067148 -1.9994055 0.114338346 -2.6784275 -2.4631531 -2.870664 0.44032517 2.8644986 -0.34853637 3.0114508 0.93292254 -1.847717 -2.5132823 -2.266244 0.22080472 1.7573388 0.36929137 0.8871156 0.11043367 0.38999373 -2.3827183 -5.702306 0.33653697 -1.1143014 2.482919 1.1129465 -1.9952749 -4.0637155 -0.99956375 3.6143012 2.7846522 0.1291022 -1.517403 4.4084773 -1.369352 -2.1203918 -3.4416163 -1.0816239 -1.4131311 -0.013811618 1.4908557	(+)-iridodial is an iridodial that is (1R,2R)-2-[(2R)-1-oxopropan-2-yl]cyclopentanecarbaldehyde substituted by a methyl group at position 2 (2S-stereoisomer). It has a role as a plant metabolite.
44593590	1.194686 6.01208 -2.2574787 -0.9916791 -5.1601787 -8.441277 -4.9561157 -0.6986914 7.455788 5.6826587 4.0634503 -6.1965404 -3.4106717 12.712362 3.3415937 0.1331838 12.550501 -2.3913717 -17.582546 5.1136637 -1.5548805 -16.709717 -7.9118276 0.40367633 -8.364695 2.7435808 0.22602805 11.843774 1.8064787 -7.7061343 3.1981452 -2.3522737 1.4076372 8.631943 12.23182 0.48440334 -1.6254327 5.087263 -3.2943776 -1.999812 -7.078867 4.001651 8.427562 -4.3016872 -2.3410304 -4.917322 0.716622 0.8797098 -1.1834686 8.663664 8.026142 -5.92552 7.5886507 0.51773727 5.871447 7.0642567 -4.2675424 5.403466 -1.3088514 -0.19139722 7.681611 -7.4715533 -4.5361104 11.943118 -4.394504 -3.7954023 6.071314 9.906208 1.239422 -5.9515295 -4.9424267 1.1231157 -9.397662 0.5946969 4.174217 -2.9117951 -7.0686655 12.675104 3.618863 6.728208 -2.9409819 -2.6244047 1.9819112 6.7135653 0.1767502 -4.6477447 6.5067997 -4.052421 10.53112 -4.679256 2.4807699 -0.113796055 -2.1866047 0.16239978 -4.797923 2.5695376 5.5021224 5.95968 -3.7032845 -5.8132744 2.5404804 -8.205188 -10.646024 -0.12255944 12.321107 4.787958 -0.9515063 -5.644281 -2.2266328 5.461003 -7.9898 3.8763883 3.098642 -3.123824 12.231878 -6.0389466 -1.7460996 -0.61077726 9.000756 7.355392 4.789686 0.9469327 -7.326737 -4.081633 8.4951515 -14.566134 11.779347 3.9651873 -6.28338 8.657769 1.2962601 4.7466655 -8.276946 5.3556333 16.366053 5.5989947 5.4977098 0.8141159 8.863264 11.848538 -2.2552438 -0.6304329 -1.4276674 1.4563257 7.54311 -4.3762236 -6.525881 5.5676465 -7.9174423 -3.8703496 2.0452173 -0.33225667 -12.185054 3.242695 2.3097994 -0.5980791 11.184729 3.3594377 7.8100615 -7.102521 -8.316051 2.936326 -3.7641592 -2.993655 -3.8651707 -0.2761692 17.578089 6.295414 -11.377811 -5.825626 3.520185 8.635187 3.8449976 0.52173 -4.660469 -3.366846 2.200104 7.395072 -0.2906171 4.951837 -6.9598436 1.9813981 -10.996793 -1.8734648 0.9700415 -1.751953 -3.952332 1.9535699 4.6320233 -0.13565008 5.2903075 3.473642 1.8371115 -0.16276784 4.320779 1.2680435 6.6552896 -0.9854291 1.6965759 3.8195324 0.57394046 -1.7083672 2.1331205 10.900389 2.6081154 2.4795196 5.57863 -2.2518883 4.206794 5.3179092 3.513345 0.79796314 -3.4125674 -7.7161584 -1.0870007 3.9830573 -0.43329537 1.8778641 1.1956713 -1.319061 2.308703 -10.441014 -3.6293702 4.0463085 -1.2930722 -10.440369 -2.923037 0.6329327 3.762566 0.8262299 3.8305461 3.1447027 4.51503 0.50147057 -1.0768619 1.2898172 5.0326247 0.15869069 -5.073922 -7.8525257 -5.984486 -1.9594408 -9.341027 2.3990161 0.04836811 -3.9811084 -0.34180582 0.8883711 -4.3909564 -8.530975 4.045351 1.8595198 -6.3539233 4.6582956 2.3624501 8.632153 4.1168485 -5.7577996 -1.270489 2.5325077 -7.5630198 -1.8484367 -1.8819526 2.024149 -2.6755536 -4.123339 3.834483 -0.71438277 3.379202 -0.2448312 2.3607996 -2.334919 -1.8477111 6.3491335 8.953242 3.043573 0.4025141 3.0119596 0.07024148 -0.44047672 -8.98682 -4.308248 0.02223134 5.181066 3.5824504 -7.1014533 -9.986332 -1.177619 9.433877 3.83446 1.6972697 -4.4401155 16.999903 3.4674833 -3.5528142 -14.842279 5.269089 -4.9461455 2.8766437 7.71306	Samaderine Z is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and antineoplastic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a tetrol and a secondary alpha-hydroxy ketone.
75	-0.41815037 1.3151973 -0.6973868 0.15650988 0.6685947 -1.484853 -1.0713389 1.7971909 -1.2907779 1.9634402 0.9735182 -1.1104411 -0.053088903 0.39157405 -0.8956182 -0.3044584 1.157206 0.7042826 -3.1213531 0.20260279 -0.69263655 -0.9775044 -1.4069263 -1.3162332 -0.6247744 0.8088565 -0.14004093 2.128392 -0.482774 -1.4219937 -0.052646846 -0.8121294 0.14273465 1.4407343 2.2322185 1.5415568 -0.61901844 1.5109223 -0.111509554 0.96621346 0.2790953 -1.6148286 -0.4534383 0.051721927 -2.1413188 1.3282146 0.20429832 0.69033504 -0.520425 1.0664222 0.16086048 0.10288004 1.3943243 0.3078779 -0.11503838 -0.5984764 0.056161687 -0.6658513 -0.28118923 -1.5845145 -0.6227561 -0.03548199 1.6015792 1.5112021 -0.7281984 0.81833875 0.6508688 0.7831626 0.84428877 -0.79893404 0.8366265 1.1390383 -1.4345585 0.4864645 -0.6764768 0.11595167 -0.82133824 1.2061434 1.098397 1.6086416 -1.78695 -0.6317524 0.057200104 1.7623954 0.093724504 -0.42765465 0.2830556 0.30255833 1.7435353 -0.7694947 -0.43162262 1.4705449 0.2788137 0.22162877 -1.2794217 -0.62109375 -0.19383186 -0.57393456 0.8969213 0.45021814 0.680122 0.93379986 -0.74583685 -0.43043715 -0.46076357 -0.1041902 0.46989793 -0.119476065 1.1389698 0.73306817 -1.891216 -0.6141684 -2.364347 -0.50397646 0.17542449 -0.656521 0.061279796 0.7995033 0.5443171 1.7449831 1.440953 0.79357564 -0.75729203 -0.09189773 0.1089949 -2.7228408 2.0043075 1.7102594 -0.6238363 1.1460493 2.2704303 -0.7376062 -0.60027087 1.2784036 1.0807129 -0.6216134 0.23157328 0.05076127 2.9837637 1.4925041 -0.44163308 0.022260562 0.5035042 1.7034047 1.3645368 -1.9228034 -1.3923588 2.8284361 -3.080211 -0.009884968 0.98617566 0.29522365 -1.522235 0.05884829 -0.42926526 0.7517799 2.2166345 0.86755353 2.4399033 -0.7812524 -2.1468866 1.2758523 -1.025061 -1.2131618 1.1905942 -0.7279519 1.0465797 1.4154717 -0.8604189 0.18927735 0.5123719 1.3197426 0.27578422 -0.44426575 -0.12955093 -0.7575923 2.278423 0.569519 -1.8939849 -2.1746974 0.61105675 -0.27548072 -0.8420155 -0.6868383 1.9038055 0.6770552 -0.11575265 -0.5264181 0.74466825 0.19303134 1.7005311 2.1549635 0.36866477 -0.5058633 -0.8467435 1.3398087 0.40260282 1.2129842 0.92335266 0.17783101 -1.5470614 -1.0545517 1.2362244 0.50568277 0.50945354 0.18304498 -0.23138382 0.6991821 0.4649687 0.1266926 -0.68013805 1.0407152 0.83276474 -1.822185 0.20618354 -1.012497 -0.0052792206 -1.039315 0.51176244 -0.63193643 -0.5353841 1.3213176 -0.5909036 1.5135975 -2.18574 0.054848775 -1.5183786 -0.33437306 -1.1485333 0.40795586 -0.39636976 0.16656484 -0.8683506 0.023115396 0.33582747 0.7977859 1.7148362 -1.1145004 -0.23311006 -0.74518836 -0.9761728 0.3005468 0.5954783 0.3234306 0.6381696 -0.0068544075 -0.3293679 0.47788644 -0.4490102 1.7863814 1.5615503 -0.0509627 0.1266382 1.211175 0.5274369 -1.162293 1.4681249 -2.5312655 0.02115041 0.04612878 0.6538749 -1.2440866 -0.72407436 -1.1648681 0.8450194 0.12766823 1.9912163 0.055740654 1.6713626 0.16761814 -1.3980525 0.25992018 0.26620317 -0.19173048 0.6910862 1.4963403 0.22931272 -0.54645836 0.50441855 -0.30285853 -1.4850509 -0.8791849 -0.92291415 -0.5377089 2.1750503 -0.838374 0.32071012 -0.14332266 1.2938877 1.1530238 1.132254 -0.42783964 1.2264314 -0.3426896 0.07224013 -0.66588366 0.21176139 0.536435 0.12038377 0.71874505	3-aminopropanal is a propanal having an amino substituent at the 3-position It is an omega-aminoaldehyde and a member of propanals. It is a conjugate base of a 3-ammoniopropanal.
86289431	1.9355457 5.430585 2.8592174 -6.9637637 0.332927 -5.888719 -4.057364 3.7893567 -5.983221 3.5964506 7.3629136 -7.4265513 0.41269305 -1.110157 -0.793926 -2.4487987 -1.5985651 4.5035334 -10.070091 0.454915 -5.7308874 -3.684498 -1.0026274 -10.474989 -2.7643316 6.860498 1.4379154 7.4697323 -4.267916 -4.547018 2.0945525 -5.703307 -2.0985956 4.7879953 8.180965 5.3772674 -3.9348457 10.179375 -2.289772 4.8215137 -1.6650906 -9.475023 -1.1847298 -1.5692893 -7.646868 1.0289248 -1.6918958 3.5056596 -1.4587321 6.801505 6.7870936 3.3261046 5.5605707 3.9025483 3.2020931 -6.008447 1.8612207 0.33548832 0.040664554 -3.831131 -1.4066167 -9.519939 1.7999951 10.745004 4.364284 0.3067512 0.57316977 -1.2648842 2.2166123 -3.3594081 0.21876967 -0.6197779 -3.5674036 3.7017028 -2.339769 1.6362438 -2.0012627 5.732603 1.0829526 2.1247048 -6.022494 -0.7842435 1.5766462 6.9767056 1.9528064 -1.5449158 3.6708593 2.2193632 10.521874 -3.9561944 2.7199469 3.6115959 4.2799826 -2.2510142 0.1262275 0.81113553 -0.20893875 1.3226106 2.7320402 5.304576 5.292849 3.706849 -4.688585 -1.6175 -5.492603 3.6520424 0.31161088 3.6241806 3.0490668 6.1574483 -4.620335 2.3074224 -7.158595 -2.2463446 2.4430208 -1.259478 -4.0471253 4.259802 6.307643 8.202091 10.609515 3.799204 -5.592412 0.4915829 3.983949 -12.831368 6.5484543 10.385131 -0.8789815 4.429014 9.219143 -4.6978426 -3.6087613 2.830403 6.364433 -3.0780149 3.5142667 1.3119265 11.899351 -0.5022572 -5.5997357 1.107694 2.537894 5.446374 9.778839 -12.857352 -3.6330016 9.246062 -6.9176655 0.99559104 1.9834623 0.092562005 -7.7368402 2.7640104 -3.2039368 2.690044 4.2561517 9.209457 11.962865 -0.76279086 -7.650258 3.075301 -3.5671308 -6.623863 6.8472753 1.1938643 5.399973 6.4766755 -3.5362437 6.939122 2.2340117 9.23011 -1.2748222 -0.77781564 -2.877886 0.20248726 12.521585 4.909734 -9.56807 -11.546916 0.031317443 1.7792122 -5.384192 1.1460416 6.241131 3.2553525 -1.4799193 -0.47337943 5.594177 7.711304 2.53026 11.767836 -2.668289 -1.3315027 -0.13901737 2.9181163 1.317822 4.929651 5.1427436 1.643198 -3.0553722 0.46885818 2.9956794 2.0964108 3.272007 -5.674859 -0.2362214 -1.5380741 1.1142154 -0.07040489 -2.3533905 -0.48530784 4.0351276 -7.200386 -0.6738877 -0.3854199 -4.369267 -1.5483172 7.248492 -4.154565 -2.7129085 5.389012 -2.5691438 4.344244 -14.716221 1.8195432 -5.959344 -0.060174085 -5.6020966 7.8502827 0.19837166 2.1116397 -3.231386 -3.1215725 2.62656 -2.1574168 8.4163 0.059717942 -5.2243075 -0.6865679 -1.3386203 -3.1322205 3.2055912 -3.2466974 4.337277 4.0687213 -1.0758853 -2.1010976 -4.7369823 7.8837166 5.583084 0.22676468 -0.32302904 3.49019 2.753366 -4.2111106 5.496691 -6.3731546 -5.641274 -2.2990248 1.9542959 -4.2993093 -0.5650582 -3.8802075 4.9734616 0.9708102 3.7131999 -4.6299124 7.9944763 -2.7370915 -3.7120938 -3.3352578 -1.4818273 1.010809 2.4783432 10.559688 -2.2116294 -2.3951998 6.0177236 -3.6740236 -4.15102 0.76987344 -3.0326767 -0.29100028 9.186981 3.6413403 -0.71768415 -0.25663224 6.789194 5.9031734 6.4152865 2.3026953 5.7430506 -2.7315018 2.3602817 -6.422593 2.6116934 -0.0827803 3.6045103 3.3175826	L-erythro-sphingosine(1+) is a cationic sphingoid resulting from the protonation of the amino group of L-erythro-sphingosine; major species at pH 7.3. It is a conjugate acid of a L-erythro-sphingosine. It is an enantiomer of a sphingosine(1+).
53354912	-4.1734467 2.7544177 -0.78985715 -2.9004335 -0.9604975 -6.642256 -6.4928956 -0.46640295 -2.9932394 2.5391529 9.028783 -8.035565 3.1182694 12.588639 7.3775268 1.4099219 4.936308 0.41058138 -12.054117 6.4606686 -3.1671 -3.935459 2.4809933 -6.566982 -0.83368564 -1.2445424 -1.0677942 10.104462 -2.5255861 -1.5850457 1.22102 -2.3771985 3.1064816 4.878968 1.3518186 4.234342 0.1603722 3.075676 -0.01454258 -1.7178084 -1.5629147 1.3503481 -0.3177665 -6.0102706 2.887687 -5.4448442 7.3711586 -5.4524136 2.1093261 6.6108894 6.5571694 -1.2389933 3.3991795 2.8081822 -1.555118 2.702772 -5.493677 -1.458938 -2.6022468 -1.9478213 -4.8170285 -2.666548 -2.8769357 5.4524193 0.99407864 -3.548921 1.4301035 -0.020722285 0.35961786 3.0799003 3.7332494 1.241188 -0.47201765 2.3029568 -2.7751317 -2.8835897 -7.907167 10.456606 7.9042053 8.362347 -0.05430655 -3.765194 -0.11679196 0.3837019 1.6369779 -2.766999 -2.270825 -3.8527331 11.4857235 -2.2936409 -2.8589897 -5.000193 1.0295131 1.2325608 3.43289 2.8129444 1.3135668 0.31311193 -4.2151 -0.091135964 1.8582934 -6.95206 -7.365028 -3.4275331 2.6489713 2.736419 -1.5996872 -6.046953 2.6092198 -0.14416237 -4.1576242 -4.4050183 -5.060421 -0.66464716 5.846094 -3.124991 0.8696289 -0.98527306 1.3448342 4.5287924 4.0442452 0.20722201 -4.2394156 -1.3431234 7.5035257 -8.238474 4.4313536 5.0287547 -5.3570857 0.90567714 1.9269975 -0.4713779 -9.169383 -1.2002463 8.289199 4.458808 -2.6751833 -2.7962787 4.549891 4.975469 -5.4779615 -1.5768449 -1.8405566 2.964994 9.579715 -8.592293 -1.7232999 0.16859737 -6.1485224 3.1171026 6.220326 -3.1284268 -14.152935 4.608642 -1.1497536 4.279518 4.720867 2.044848 0.7253047 -7.0228133 -3.1297538 0.97846246 -0.84431183 -3.3641648 7.5978293 -2.616175 8.91619 5.4196076 -1.4827857 -3.5628397 -0.44155288 1.801105 4.3288074 -2.3727472 3.1599896 -1.7067682 4.995938 1.3396907 -4.802557 1.5356545 5.143436 -1.5598533 -6.7672462 -3.323904 6.066468 -2.7932742 -7.811706 2.5165555 0.4179359 3.1269228 4.0640264 -0.5291585 1.4366634 -1.3696244 -5.5551305 0.9597214 4.706756 -3.5950184 0.64667684 -1.3122399 2.8695936 -5.716095 4.466746 2.416435 -0.5536175 -1.5785687 -2.0755377 -2.2804577 5.374598 2.4511945 -1.7311294 6.1978817 -0.34907436 -1.4396006 3.5772562 -0.45086136 -1.6371481 4.6469097 1.2442966 -3.010336 4.203642 -5.5816445 -4.250709 0.165481 -8.705904 -0.9893305 5.603219 -1.8359905 -0.5246029 -3.6071663 3.9781084 9.066024 2.3029447 -4.303348 -1.5891688 0.6236265 -2.1998425 0.8113848 -0.46378854 -3.2433102 0.57803786 -3.8122668 -1.1152419 -1.7350289 1.4294838 -0.67433584 1.2107506 -1.1575457 -2.4523532 2.8371608 0.03322322 6.555993 4.3422785 1.0514904 -2.8098764 -1.3714488 1.5924263 -5.7304792 0.68941504 -3.6567202 -1.0478772 -4.518631 -5.483601 2.0843723 -6.642263 0.6352489 -0.11515388 1.1658639 1.1845614 4.4328465 1.4287304 -4.2520685 -0.6378009 8.67259 8.318812 -3.8890705 5.1086655 6.662421 3.6416588 -2.00373 -10.60089 -6.3387856 -7.675539 6.543603 6.692666 -4.24611 3.2930775 -0.54225564 6.21641 0.4876864 0.9261256 2.2166598 7.4330006 -2.4900217 1.9037415 -3.0401487 0.8618196 -2.082212 2.1775155 4.698171	Pterolinus G is a member of the class of hydroquinones that is benzene-1,4-diol substituted by a methoxy group at position 5 and a prop-en-1-yl group at position 2 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an aromatic ether and a member of hydroquinones.
138911110	1.6437851 4.8383865 -0.7278181 -6.955585 -3.874656 -7.12022 -1.1215919 1.6224873 -4.9089723 0.88866943 3.799518 -7.317073 0.09331477 -1.6686062 -2.4212217 -2.3845592 1.9894224 -0.25246137 -5.1763053 5.182076 -7.96018 -4.524978 -2.8841898 -6.9759626 -5.0351768 2.3530102 4.1411786 5.499321 -3.50944 -4.6428013 1.0905528 -2.6017318 0.56006473 8.224653 5.0521164 3.5554316 -1.6556449 3.1080909 0.7833457 7.8795857 -3.1586087 0.5621113 -0.5482723 -0.885388 -6.9531875 -1.0761857 0.23930298 1.7865776 -2.415372 6.6622515 5.2406187 2.1723008 0.13166438 4.926241 4.705677 1.3722539 3.9715796 3.0639472 -1.9088147 -1.8231108 0.38514897 -5.464572 5.253701 6.996126 -4.508928 3.0380495 4.7773857 4.140693 1.6715537 -0.86975586 0.01550132 6.9960203 -7.0347295 -2.513948 -1.6283351 -2.8774202 -5.211535 2.4002554 2.4508426 5.6599727 -7.341424 -4.818086 -2.665135 8.003076 6.2254524 -5.3472404 -0.08636451 2.7990677 9.378871 -1.7075057 0.30986857 0.5557261 -2.2525218 5.52052 -1.7985592 4.7451267 -0.8531496 -0.61289275 -4.084945 0.95940596 2.6873453 -2.148852 -6.1533065 -4.5857396 1.6060777 -2.184937 -5.8110294 -0.91955477 -3.0585363 7.826522 -5.0703697 -4.284312 -4.9764676 1.7574356 2.2751575 -4.1951275 1.5314374 5.9358544 3.5162568 6.441632 2.0931602 0.6116792 -5.417316 -2.143875 6.130756 -7.659916 11.889752 8.812172 -1.0906857 3.8285177 9.476746 1.322144 -9.174367 7.5139117 8.053651 -1.0626388 0.5693279 0.3698318 12.626758 1.296057 -2.248318 -3.5955563 1.3588456 7.52436 6.938396 -9.856803 -3.1290069 5.865247 -4.7213855 1.0311214 -1.3152618 0.030682594 -6.3891377 1.9334142 0.27469534 -2.5018473 7.4740987 3.6207788 7.9792256 -4.177865 -10.459303 0.6195976 -5.8747396 -6.0285707 -0.06168924 -7.0488997 11.577679 4.7899323 -5.1198897 0.0022896156 -3.3954728 5.477217 2.5000749 1.4839354 -1.7382929 -3.0702481 8.539684 11.577884 -8.993759 -9.216717 5.266823 -1.0347532 -5.8430986 5.2484503 7.185928 1.2012573 -2.3879561 1.5215758 3.041631 6.3050523 8.257666 7.2907467 3.9858546 -5.4625535 -2.4964736 0.63142514 4.9876995 2.7325463 1.5887643 -1.2429547 -2.290022 -2.2531419 3.2271874 6.761732 -1.4151936 -0.82307225 5.0712943 4.0157948 2.549781 6.2166815 2.884932 -0.09909883 1.5866547 -1.6682818 6.3520126 3.475517 -6.6575723 -4.42757 2.6996386 1.211734 2.1734886 1.6471314 -5.5970554 2.0559502 -8.664726 -0.47222978 -2.4223802 2.8494098 -6.9005694 4.891422 -1.022638 0.38737592 -5.667866 -3.4463358 3.927877 3.9811256 4.5206766 1.0277451 -1.848445 -0.038444944 1.7714201 -0.7589429 -1.7960279 -0.19253528 0.2515055 -4.54278 0.6323881 -0.26345783 -5.4328027 1.4150087 8.398356 2.8321197 -1.1150122 3.708238 -2.9189444 1.2894983 7.8022842 -3.7161405 1.3953886 -1.5683478 -1.0494664 -4.38099 -3.1947525 0.46296573 -1.8383465 0.6389413 2.245543 1.2161885 7.7377386 -3.049405 -2.0819805 -0.33907145 1.9472263 3.9877717 6.612556 -2.6326284 -2.7879558 -1.1436037 -3.2387378 -2.9299226 -7.463027 0.7803868 0.017484039 2.647012 5.974906 -2.0601146 -1.1183504 -0.25753084 4.83685 -1.1652093 9.387311 -3.111417 6.95188 -4.188678 -3.006271 -8.379345 0.60981655 -2.2873306 4.2236204 3.9648097	Pro-Glu-Ile is a tripeptide composed of L-proline, L-glutamic acid and L-isoleucine joined in sequence by peptide linkages. It derives from a L-proline, a L-glutamic acid and a L-isoleucine.
91768	-5.0548525 9.209354 -1.9189098 -5.398932 1.6848799 -10.853868 -14.267478 -0.72235054 -7.353021 1.3989983 11.390843 -8.302511 0.71675295 9.227489 0.5990232 -0.1880903 4.361906 -1.6606165 -17.464949 9.304809 -12.942107 -1.1849334 3.3851311 -11.535619 -4.7449102 -2.191369 -0.35635257 11.5355625 0.029206261 -6.3017745 -1.6572701 -1.6108222 4.2797904 8.412175 0.443839 6.4186263 7.870334 3.4517965 -0.9242262 -0.28342554 -6.632402 0.8639201 0.036795557 -8.23735 -7.7051077 -8.27377 11.455911 -6.44421 -0.20377123 4.2202477 13.725226 6.218297 6.1929007 1.1547239 -2.663663 1.1233925 -0.3312812 -6.538938 -8.327092 -2.8263276 -1.3714225 -0.9714681 1.6330264 5.6037607 -0.7988621 5.7140274 3.7500396 1.0550685 0.77325195 4.714337 -2.0537565 10.849164 -4.781239 2.011297 -8.55419 -1.6380419 -5.4677215 7.8841143 10.460393 10.318245 5.4982452 -3.1563368 -0.81998026 2.321152 -0.25553888 -7.691637 3.018239 -0.55966336 16.68752 0.7268325 -6.633793 -16.858696 -0.30881986 4.030157 1.4364858 3.7554324 2.7793963 0.013132028 -10.954092 4.2066646 2.865617 -2.385944 -3.9770138 -3.487564 -0.52426386 3.6096876 -0.99299616 -2.5287635 -0.17283463 6.616657 -5.6452475 -10.316169 -6.090409 -3.8825424 4.249791 -5.8719406 0.40325677 5.7907667 0.4879954 5.1862826 5.3724494 -6.973009 -8.214037 -3.6692126 9.833485 -11.414465 13.371272 11.882974 0.54989296 1.8019935 9.6355505 -3.5289006 -15.022709 7.2016287 9.268675 6.3129034 -6.08746 -8.758856 2.1583452 2.8371549 -3.525582 1.186838 3.5914793 6.8862925 16.755365 -17.150728 -4.424393 5.061194 -10.043 2.059593 9.7021885 -10.548941 -13.494041 7.3526263 0.21977146 -1.2814499 5.1846943 2.9415848 0.548478 -9.25165 0.32888037 -2.260703 -5.0789638 -4.0745306 2.2991374 -5.8515377 19.18437 5.506569 -5.181492 -6.5961566 -5.033502 0.13812448 12.370327 -1.7555375 8.777738 -12.123008 11.291995 -1.291686 -12.905405 -3.411783 13.235118 2.397459 -5.2629128 -2.1753473 9.735155 3.1437402 -13.602647 5.5632315 1.8560684 3.9444995 16.385763 0.863953 -0.8549986 -9.945662 -5.5119433 -6.687437 6.3789945 -0.14225996 -1.2452396 1.4189359 3.3741095 -8.4511595 4.755516 3.7871947 0.80555993 1.2215177 -2.305071 -3.1267767 10.247485 3.401463 -4.6972833 9.06032 1.7258978 5.6726236 8.435739 6.7385874 -7.791679 8.182441 -2.3772707 -3.00341 7.6103296 -12.603104 -11.502514 -8.332403 -12.439708 1.6279577 6.9206963 -3.2675755 1.2578914 0.38145372 6.303361 21.181246 1.5207913 -4.968106 -1.4894085 2.8367407 -3.0616221 3.1372502 -0.3338731 0.33435956 1.2509967 -4.889231 -1.0522918 3.5788152 -1.2581046 -2.9154956 5.875087 0.13095796 -12.587719 3.295167 1.4352652 12.019496 12.038118 -1.7808206 -11.207142 0.7438769 6.234348 -8.091125 3.8171206 -5.3908515 -3.4816618 -0.35368082 -6.722175 2.7927103 -7.4285593 -3.6631222 -0.92258453 3.2456884 3.452151 3.2109184 5.9123187 -6.2358065 3.2862902 12.73907 23.37899 -8.363296 5.3389363 8.306964 -0.80440605 -2.7675786 -15.216619 -10.551009 -14.040578 12.239686 7.537149 1.1312436 3.0564983 -7.2493176 3.7941442 -0.6532603 7.480666 6.693285 11.508322 -8.902126 4.197182 -11.584138 -1.3037065 7.508528 1.9787685 6.4150696	Tau-fluvalinate is the (2R) diastereomers of fluvalinate. A synthetic pyrethroid insecticide, it is used to control varroa mites in honey bee colonies. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide.
129626801	5.952966 13.042038 3.9483948 -8.281185 2.113348 -10.55251 -6.699289 4.6476464 -9.03919 8.470771 16.615362 -9.41345 4.616293 6.398802 2.709251 -6.5189543 3.6408358 6.7012763 -21.56466 5.449022 -5.348662 -8.027917 -2.157362 -11.450978 -10.687941 7.8127027 2.5998454 17.224356 -7.8293104 -11.357146 -0.4506068 -7.647725 -6.0551295 6.4798717 18.326008 10.930832 -1.3717835 15.711549 -0.8655565 5.8033767 -1.3133943 -9.132948 -4.0127554 -4.3525248 -14.15119 4.8641167 2.7015269 1.4516817 -2.7323499 3.3153937 13.333075 4.129885 10.384857 4.1281023 7.1581025 -9.203698 -1.2965498 0.8722282 -2.3274114 -8.81477 1.1199248 -13.112529 2.903911 14.97579 3.1196964 2.8358643 4.458343 -2.3010175 8.109534 -10.229909 3.9445448 1.9391859 -9.295566 4.914343 -1.5919348 5.3198695 -10.393701 10.618669 4.8619266 6.785463 -6.6233125 0.42885336 1.2785264 10.659681 1.5078135 -1.8746641 3.7696264 2.8735282 17.404715 -7.5124626 1.017081 3.297975 10.801933 -3.888288 -4.609789 3.0485554 4.453237 0.5801205 4.1197934 5.868699 8.596891 3.5107775 -6.8742476 -2.8619163 -12.108458 4.911166 -1.1528976 -1.5664665 7.2821445 12.941667 -10.174466 -1.059509 -16.167107 -5.481428 4.6185412 6.30821 -9.650246 7.7238035 8.314803 11.443984 18.78192 0.40394494 -3.3107748 2.476138 9.910298 -29.097107 17.020718 20.717371 -4.1817236 14.573249 13.596564 -7.8135962 -8.297854 5.711855 12.822773 -3.5888443 5.389037 1.2282698 20.017225 5.517658 -5.9277782 1.5920286 2.946634 6.7789235 17.067984 -20.869705 -2.4826221 16.40005 -12.498243 -0.5818956 2.4596615 -1.0267422 -17.531809 3.213259 -3.1603284 3.98515 2.2914338 15.5005865 21.911865 -4.114801 -13.599084 9.80066 -5.313594 -8.819844 13.4670515 -1.2694113 7.2771306 13.702196 -6.286609 9.6209755 6.0661173 16.228964 0.12647653 3.4989545 -3.3789833 1.7397586 22.972473 6.529163 -8.767037 -11.372273 1.3763287 3.5959766 -10.102774 -4.54302 9.247278 4.4592834 -6.5387683 0.18494362 4.9901204 8.273085 7.2678833 19.63578 1.1792123 -4.5219526 3.3527346 5.0309725 7.0697565 5.743272 5.178607 3.1228693 -3.618863 0.32957685 4.0854344 1.3212391 7.9579296 -3.2941806 0.6759773 -5.786077 6.1084933 1.1497492 -4.5226007 0.96755487 5.4156637 -9.818914 -0.59662724 -0.8026643 -0.4545865 -2.3637118 13.69227 -4.8259554 -4.59622 10.378038 -6.8737717 5.2237115 -20.605162 1.0684688 -11.04771 -0.3406437 -3.2447257 7.1325483 7.895297 6.168291 -1.9870209 -8.222014 6.327776 -1.9701865 13.683976 -4.545175 -11.453957 -7.8151965 -3.0215175 -1.023661 4.359996 -7.682392 5.373292 5.8934155 -3.9581122 -0.24764834 -3.7487338 12.452037 8.096223 5.1221266 1.9872749 1.8750625 4.159532 -5.5622735 10.489018 -6.421503 -9.938248 -6.297464 7.1600327 -7.6648445 -2.683941 -7.403436 9.985284 2.5841918 8.366041 -4.6916056 10.871318 -4.9297504 -6.1060405 -1.3379223 2.8245642 0.95132816 5.689052 18.252436 -1.4338998 -3.881635 9.1927595 -5.7829323 -5.213153 3.1622045 -7.682211 2.5353706 11.501094 6.1686077 3.349053 -5.601234 8.791728 6.441312 10.186337 4.0972557 8.444252 -5.4515533 7.2329087 -6.625302 -2.6065109 6.1710534 4.4989314 5.518189	2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.
6536774	0.60725003 6.2911777 -7.7981625 -3.6057396 -1.2862779 -8.367767 -7.015373 1.2683804 -4.3912015 8.807464 7.6925297 -10.803977 3.1718118 3.3976693 -1.0732236 -6.109374 2.5437262 -1.9104426 -13.357325 8.460496 -4.7550154 -6.5227013 -7.8907595 -7.6481256 -6.980522 2.343849 1.1869998 7.7766156 -4.656512 -12.326075 -1.7380531 -2.6715338 1.6250032 12.463643 8.221932 5.496273 -2.574652 4.015673 2.6866887 4.660088 -5.689038 2.6542706 0.38107517 3.0498788 -9.353414 -0.40505153 8.076878 -6.7944703 -4.3350997 -1.9978614 10.310075 0.96780235 7.0046425 4.9820914 5.5843887 0.26797217 -0.25054672 -2.7735584 -3.4418845 -6.0799985 3.8602965 -7.245945 1.2823871 8.666628 -6.455057 5.688722 3.5190794 2.7125814 -2.4599855 2.1401894 2.5503373 6.0818434 -14.014254 -5.6042395 -5.5979376 -3.4216125 -12.585658 4.1643963 8.075946 11.323595 -3.0910547 -7.2552285 -2.1039665 9.985184 0.88414085 0.2839989 2.6709864 5.423079 13.7017145 -4.5534053 -10.492199 -2.182208 0.8045157 6.548573 -7.3508024 4.6286564 6.0965085 -4.54558 -2.568594 2.8183537 8.394208 -6.937523 -9.0530205 -2.5186424 1.010331 -2.6553638 0.7841355 -3.5439162 -2.67394 11.574174 -4.331091 -1.1057599 -13.396942 -4.8211207 6.2880487 0.08915731 4.920947 4.058062 2.9443076 8.242137 6.9974217 -8.838328 -6.0882306 0.5455459 8.198894 -12.441226 19.375763 10.003029 1.3673757 9.514569 10.614821 -0.75093687 -13.619015 10.726304 12.323659 -2.2746506 3.6284938 -1.0168599 12.63713 5.228943 -3.2004204 0.11246619 0.48310336 4.797815 14.430744 -8.8184595 -6.425634 14.894789 -10.174161 0.27134192 5.2155566 -2.6855793 -9.882756 0.94853294 -0.7358618 -2.9719055 8.347406 6.9554667 8.485936 -8.903641 -8.74445 0.9633143 -13.703282 -1.5444494 3.4865696 -11.333214 18.514486 10.195722 -4.7038727 -0.6984942 -1.3559479 1.5937332 12.467846 3.873221 2.1121776 -3.6094067 12.172022 8.951041 -3.135583 -2.146856 4.527566 0.9301109 -3.5423172 -7.8687453 5.6322713 -2.4988678 -7.94451 4.686622 1.91951 1.3535683 19.450266 5.5693274 3.813183 -3.6603687 -3.541467 0.84654766 4.0284767 1.7985673 2.5820417 -1.3048446 -2.013 -10.215628 2.9277878 6.621094 1.2774451 0.6466737 3.935334 -4.9769487 7.618965 3.496843 2.1687796 4.163342 8.915671 5.887261 7.9634366 8.681392 -5.561703 2.1001656 0.48184568 0.3860399 5.8672395 -7.4735684 -6.95634 -1.6738743 -17.054602 -1.7012596 2.403317 -6.7053485 -5.7960877 0.8795717 4.3629427 7.200949 -2.6073997 -5.907611 1.7281284 5.578183 2.5283616 -2.6742926 -0.25844336 -0.98556584 3.450233 -7.2945933 -1.4492284 -0.7026285 -1.7383533 -3.5849693 6.2529387 1.7885969 -3.252183 2.3092678 9.045306 7.901379 1.4799479 2.1108384 -3.4023335 5.501629 6.9577346 -5.3674207 0.87004393 -10.273192 1.2955918 -7.0295367 -10.221718 -2.6249354 -1.3887069 -1.4391948 1.4132199 6.7168536 8.606084 2.959317 -4.9732566 1.5449709 7.1176343 8.656726 8.26656 -6.0224795 1.8725224 0.40158206 -3.6801143 -5.677944 -6.23903 -3.036092 -4.252503 3.7341604 6.5166345 -2.7275188 4.2555385 2.287232 0.059559353 -1.5282543 10.494891 -3.57952 6.1805024 -3.2287884 4.2263107 -12.425757 0.8668535 9.092802 3.00707 4.731013	Cefluprenam is a fourth-generation cephalosporin antibiotic having (1E)-3-[(2-amino-2-oxoethyl)(ethyl)methylazaniumyl]prop-1-en-1-yl and {(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(fluoromethoxy)imino]acetyl}amino side groups located at positions 3 and 7 respectively. It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.
6857436	0.80743146 2.0841706 -2.6285472 -7.263494 -3.4385593 -4.1262617 -4.665805 4.1458435 -3.1730742 6.300236 8.024657 -7.194044 5.0266776 7.3950415 5.858144 -5.0130367 6.3347716 1.1171838 -11.897995 -3.202743 -0.85259557 -6.983687 -3.5548124 -8.057379 -2.3266952 -0.043787673 0.8798953 16.806932 -3.9535992 -6.1415024 -0.15981124 -1.3689189 3.1216106 3.5114088 7.321361 4.3896422 0.41816646 4.8633194 -0.12749122 -1.8725657 2.4270835 -1.6299405 3.5116994 -8.966906 -4.630705 0.22365585 2.8514283 -0.74773383 0.07454754 6.4994755 6.3184304 -3.649258 7.1396227 7.152319 1.9312195 1.1811672 -5.060335 -2.122721 -1.3833532 -4.7590733 3.8101532 -5.875137 -0.9102552 9.489803 -2.9229035 1.0287898 2.7374496 -1.8822985 4.285146 0.81493807 3.4583097 1.9833752 -7.453499 1.5226097 -1.0911947 -1.570921 -5.424191 7.3454633 7.1462264 -0.2666042 -3.3831265 -1.0987228 -2.2422342 4.817994 2.1415071 -2.25843 1.3558947 -5.0939 10.680051 -3.8852599 0.34026018 -0.7951164 4.560993 0.07670899 0.9544346 1.656902 3.0462406 1.129426 -1.0901068 -1.6255827 1.8198282 -6.2768064 -8.22051 -3.3543293 -0.6697898 5.9305634 -1.9983644 -4.977657 4.072377 4.56425 -5.1233835 1.6525074 -7.67511 -2.3694417 1.9654077 -5.127743 -1.5468463 1.2856038 5.110575 13.158548 7.00784 2.329401 5.089121 2.2115874 6.154608 -15.044457 8.569485 8.771635 -2.5931923 8.528793 5.17667 -1.3108244 -11.074038 3.6100597 10.555993 1.9329288 -1.0507979 2.7955322 14.881959 9.642233 -7.283747 -0.30877072 -1.1445346 7.1091733 6.065431 -19.639763 -4.534771 2.2429228 -12.494853 1.4542301 -3.0587199 -2.875842 -15.841718 6.014477 2.2971892 -1.2842652 5.7046022 8.228266 11.377592 -7.940082 -10.246827 2.7749681 -2.7194815 -9.5262375 2.1296484 -0.5268949 5.3295527 9.07865 -6.3594313 -0.78500736 2.5582879 9.198784 0.6077277 2.1191487 -4.2599373 -3.8236601 7.7379665 7.2068152 -7.091722 -2.4300342 1.6434813 0.6286543 -10.2631035 -1.6759479 8.722401 2.5791297 -7.6681876 2.276366 -0.37217158 3.4274602 4.213397 8.4906025 3.091106 -3.5828414 -0.20624922 -0.2024396 8.749698 -0.44183812 1.9734434 3.3403876 1.3965342 -2.3206592 5.0624943 5.605814 -0.844653 -1.6199081 2.712004 -4.363097 3.3974805 1.4071007 -5.6193457 4.8148584 0.29788268 -9.510387 5.840592 -1.5215405 2.0077703 -0.8604544 4.1438074 -1.2907025 3.3428473 2.447618 -8.66389 1.7385423 -10.520286 2.8288116 -0.4985311 0.8109586 0.46183404 1.7876242 2.815242 4.7078176 -0.098439544 -6.349526 1.9739233 1.7936577 2.3066063 -2.5423236 -4.5893316 -9.276955 -1.7158668 0.9018879 -3.415423 -1.1467083 -3.249022 1.3091736 1.4943433 1.1167535 -5.4901433 5.237195 2.8964777 3.3566291 1.7989477 1.6413139 -0.6178371 -1.8346176 6.1906996 -5.6236186 -1.8296858 -5.562449 -3.1944454 -8.277778 -6.0489902 2.1166732 -4.6089635 3.481342 2.0928683 2.3131487 4.27944 -0.21841948 -2.235712 -4.1347356 1.4614276 9.653285 4.49415 2.3177848 0.41593778 4.9960794 2.1812088 -1.9841174 -13.888887 3.5740027 -6.688768 1.8550978 6.2917886 -3.5113568 -2.2920475 -1.1808529 12.233255 7.225792 6.984929 3.0932791 8.632974 1.4890616 -0.8611483 -8.924478 3.6124954 0.88471496 3.1160948 4.126023	Desmethyl tocotrienol is a tocotrienol that is chroman-6-ol substituted by a methyl group at position 2 and a farnesyl group at position 2. It has a role as a plant metabolite.
135738580	-1.5771534 7.476409 -2.2568784 -1.7859871 -0.2921384 -5.0637727 -5.537087 3.5173154 1.4652817 0.97211534 4.2850347 -7.576258 0.0571308 9.071956 0.9812027 -1.4816227 -1.1519295 -0.5822564 -12.669598 2.609453 -5.9024615 -3.7270055 -4.0320826 -3.45257 -5.31464 0.10097461 -0.9317715 4.3918023 -0.17356372 -3.579427 2.584658 -0.20290194 1.9118056 5.500837 5.6120195 3.8751168 0.23248331 2.258191 1.2777852 -2.5415082 0.08085476 0.33339965 -4.042049 -3.376025 -4.2049885 -0.8908309 3.2585104 0.7768178 1.615094 2.8369544 4.824235 -0.83164054 0.96105623 4.1938434 0.8606936 -1.7250363 2.335969 -2.025302 -3.642547 -3.5355968 -2.3407843 -0.90933156 3.4660735 2.957627 -3.1881819 -0.7144715 1.5223036 3.5483274 -1.9593261 2.1483514 0.14316307 2.2470071 -5.645622 -3.248156 -2.2219021 1.6513783 -4.136656 5.083013 4.7670197 5.3545547 -1.6004791 -3.9695032 2.8095133 3.610501 -1.3069291 -0.47887868 2.8013601 1.395207 4.876244 -4.092574 -3.7864807 -4.8818827 0.21553041 -0.5600213 -0.7669121 3.0005224 -0.19268484 0.34723336 -2.6867466 0.7271614 0.14425814 -2.227536 -4.878756 -1.6533463 4.50637 -2.1983213 1.2871399 2.474166 -0.5945467 2.767814 -3.1427257 -4.444419 -3.9057863 -3.6804707 7.048104 -1.8470899 1.878602 2.774036 4.8519526 4.95421 3.6439893 -0.90015477 -9.663833 -1.3083797 5.633103 -2.6219716 9.915077 3.2004333 -1.1171914 3.003824 4.436907 1.0243243 -8.093319 2.1769547 9.9330435 0.39272016 0.0045898333 -1.5884776 7.3507514 5.9803004 -0.31286994 -3.7305903 -0.3409058 6.908134 5.6841655 -3.6243443 -2.3555331 4.59793 -7.0641847 -0.6412933 4.3169804 0.737911 -13.120839 0.8895344 -1.3038089 -1.3355062 6.6313996 2.4794445 2.107497 -6.718702 0.548123 -0.18193835 -6.450627 -3.6326008 3.2345204 -5.719322 8.555675 2.846787 0.9313089 -0.6970801 -2.2397785 -1.7535 5.570935 -4.6479506 1.322238 -1.5816158 3.6948504 0.83264303 1.153417 -0.3079388 -0.19770457 -2.4760594 -0.3994313 -1.3162835 6.877462 -2.497727 -2.3928936 2.4446454 2.2031147 -1.5764804 8.373926 1.6664755 -1.7167934 -3.2991831 -2.2357135 -0.12574074 -1.0488489 -2.4748359 -0.47593665 -2.4653995 4.164747 -2.6678495 3.2058058 3.4051824 1.6062851 3.536966 1.1094527 -3.26338 6.551606 1.5743477 3.2965984 5.201715 3.0508387 8.100238 3.3271062 5.639501 1.3413875 5.158021 -1.9154031 -1.1502717 0.601174 -12.365454 -3.4100182 -0.021525532 -7.0396194 -2.8295336 2.7746897 -5.160844 0.92874414 -2.8344624 -2.4563482 5.0688705 -0.70882857 -2.076319 1.3370099 0.037287086 1.8980789 0.044447303 3.0677361 -0.31350702 1.6140063 -5.6755724 -2.5768583 -0.8412857 3.0803282 -0.5784804 1.6426636 -0.47350308 -0.6443867 0.56773883 5.052595 1.7978443 3.2494197 3.2634535 -2.1572824 1.6434494 2.013292 -5.5152984 0.5000538 -2.3214152 -1.2808408 -3.0297866 -5.1425147 5.0840755 -3.3826344 1.640709 0.18560417 0.8200069 2.175237 0.6475922 2.1734827 1.6649423 -0.8088511 1.6407648 8.402879 -1.7250748 4.479797 -0.57201374 -0.68509513 -1.514022 -1.6324824 -2.6965418 -0.017761953 4.177412 4.1827836 -3.254625 -1.1793077 0.5504201 1.7909689 -3.5489411 1.7639676 -0.8847335 5.570435 -5.468625 -1.7350287 -4.90231 -1.3763375 1.1205982 -1.2464962 0.44832098	Orinapterin is a biopterin that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6. It has a role as a metabolite.
45266902	-3.4686592 5.313959 -4.9332414 -2.6689808 4.525556 -9.051524 -7.869652 5.754728 -6.746006 5.0548925 7.4663095 -7.8465858 0.3617501 7.3011913 7.1333885 -4.327859 2.081246 -0.40115649 -12.843405 4.7697043 -7.5301747 -2.7756693 0.0114625245 -7.129141 2.2806914 -0.580732 -0.7891051 6.6574235 -3.218599 -7.72566 -1.4442475 -0.88049024 1.41637 5.9348717 0.5416155 6.4001713 0.8703376 5.888736 0.5694114 -0.98621964 -2.661006 2.9555602 3.4078295 -3.962611 -4.2782464 -1.8625593 9.875837 -5.491598 -1.6007274 5.1964664 6.3823366 0.24247774 6.0657434 3.229691 -3.1303873 -0.9231885 -3.8180184 -5.707444 -6.665045 -2.405483 -0.19257063 2.211091 0.5129042 1.27482 -5.5050287 3.8521028 -0.6097998 0.51834816 -2.619011 2.970877 0.09700751 0.72158206 -2.8069913 2.4411209 -2.771857 -1.7502446 -4.0099654 6.744486 9.318368 10.0137415 2.8187919 -4.3918433 -0.26463076 1.0667739 -1.0386701 -0.7038856 1.03125 -0.24365613 7.103653 -1.4432589 -1.4072927 -7.027671 -2.4446955 1.3901331 1.3249913 1.1512477 1.659768 -2.5832672 -6.493477 0.9117914 -5.975555 -3.3118305 -5.6034966 -0.20122808 4.072898 1.297806 1.1076595 -6.7055492 2.661792 1.1690468 -9.903001 -3.7699897 -6.3997884 -5.0712223 8.221354 -2.772791 6.257739 3.9445121 -2.189303 9.477298 3.7763286 -2.3447657 -6.520225 -1.9462106 10.113049 -7.7243304 7.29087 6.5787725 0.5008961 3.9579544 9.393954 0.2305133 -8.156655 4.74615 5.8131776 2.1668363 -2.181305 -7.807714 1.0859076 4.9070377 -4.1900477 -1.0929549 0.20232008 3.0446734 11.638818 -4.8831344 -1.4096191 3.1829014 -8.434984 1.1628253 12.967463 -8.469695 -10.5721035 1.542822 -3.6987169 -1.4693583 3.7411704 -1.7592195 2.1275487 -8.843881 -0.3977292 -2.1830084 -7.8657374 -1.6402886 7.4580064 -3.939435 11.599987 6.14945 -4.209163 -3.40622 1.5948356 -1.524639 8.829398 0.96802545 5.1119537 -3.983033 6.795406 0.43955737 -8.600426 -1.2537768 9.321814 0.6897519 -5.2725773 -2.0497785 5.119439 1.8049232 -7.178331 3.9389908 -2.3738892 -0.30530387 10.986781 -2.0234885 0.73824775 -0.5429793 -4.715781 -3.9719102 4.108081 0.26937133 -2.0190327 -1.3355659 1.2283943 -14.324516 3.0130904 2.3843622 2.1296456 3.3264697 1.6041336 -1.4722914 8.273463 4.508071 -4.513264 10.336347 3.2266784 3.2610712 6.62956 3.2888725 -2.7133718 4.993551 -3.4504628 -4.206491 0.55546874 -11.928955 -8.8967285 -3.1608796 -6.737282 -0.9195179 8.11465 -1.9222724 2.4801965 -3.0958822 2.4302855 12.592619 0.51062816 -1.3309226 -3.120144 2.5353153 -2.20429 -0.5646042 1.5015361 -0.9538789 1.4792315 -4.688028 -2.3445184 0.7977631 -4.0271697 -2.209476 6.1724343 -0.8731896 -5.393762 3.7431192 2.7482355 6.112342 6.323805 0.39150375 -6.725571 -0.058052756 4.7347136 -5.249533 1.61837 -8.264944 1.1861932 -2.8017137 -5.3617625 5.6805844 -6.0027685 -1.5605226 -1.722137 3.0073283 1.3390578 8.575057 2.0024602 -1.9139858 1.653519 10.208977 13.457481 -7.077964 3.214983 5.910612 2.8260891 -2.2700188 -9.100553 -9.907572 -4.1783423 9.862852 5.1132684 -4.7801967 9.078029 -1.023049 6.19715 -0.73063415 4.5925703 -0.6798306 7.836591 -3.2007232 1.5753193 -5.963356 2.068586 3.604231 2.4262953 3.2867134	5-(dimethylamino)-N-(4-aminobenzyl)naphthalene-1-sulfonamide is a sulfonamide formed by dansylation of 4-aminobenzylamine; used as a fluorescence-labelled model hapten. It is a sulfonamide and a tertiary amino compound.
119058198	4.471537 7.2865033 1.3768055 -4.127075 -0.79575974 -8.617292 -3.7617455 3.269069 -5.593545 6.149352 8.478608 -8.094954 2.7441685 3.5993137 2.0281382 -5.4637313 4.3543997 3.8794162 -14.484308 4.4339128 -3.5716825 -4.9493318 -3.0494778 -9.423822 -5.750908 5.9345775 3.451081 12.540004 -5.5402856 -7.0063667 -1.022937 -4.3352838 -2.1838078 6.3206205 12.098857 5.8176603 -2.2116776 8.658782 -0.24893264 4.8722134 -1.1329747 -4.6459355 0.19334513 -0.49476156 -8.424553 1.831467 -0.9354577 2.148527 -1.6300273 4.7316117 6.389315 4.2043676 5.7182636 5.9388685 2.9402769 -3.8922584 -1.5853839 1.0080582 0.9525284 -4.484541 1.3299726 -8.710181 -0.94749033 10.205797 1.8498491 -1.3020947 2.8221915 1.2464168 5.335624 -8.674644 4.7400274 0.026721168 -6.302046 2.6455832 -0.13055596 0.43185848 -6.616927 8.510528 1.7480509 3.8881059 -4.783913 -1.5436518 0.44092914 9.484971 2.3808346 -1.7224343 -0.67834276 0.4532449 9.279541 -6.414728 2.6012414 4.0542626 6.4271197 -1.3040864 -1.5448098 -0.10222271 0.5304484 0.11045678 1.2043505 2.124177 4.0482726 0.80409306 -7.268308 -1.6083578 -4.5921073 6.288844 -1.3115804 0.29246372 3.8854964 7.902548 -5.5387254 1.4600914 -9.317511 -4.5714574 0.86208355 0.34478903 -5.3733635 5.1554575 6.3429594 9.779988 12.007767 1.4102392 -0.8392574 0.51974714 7.649699 -18.334124 10.127415 10.973441 -4.6049657 8.200445 9.010084 -5.227121 -5.4730783 4.71507 9.78613 -4.326753 3.015343 2.5242932 12.629485 5.0744066 -4.343992 0.18494135 3.2904446 6.086686 11.050484 -12.943589 -5.2809377 9.781628 -7.304723 -0.4044987 0.25636292 -0.84074265 -9.963908 2.6936052 -1.3003693 2.1509151 2.83927 10.166387 14.767555 -2.4216926 -12.428253 5.142591 -2.754962 -5.632793 7.376271 -0.45437565 7.7024016 9.904839 -4.369441 4.490821 0.92253387 9.407541 -0.0897603 2.218407 -3.3284137 2.4693003 13.598922 5.7439423 -6.1724663 -5.7612185 1.0495908 2.1901453 -7.550343 -0.5942997 6.6840177 3.462088 -4.2014465 -2.8097992 4.7306843 6.1620703 4.040342 10.703001 1.1835773 -2.2005124 1.996248 6.6535273 5.7154064 3.6288953 6.4645944 1.9282217 -1.4992049 0.87822163 2.4484293 2.5740736 4.0425234 -4.575361 0.34239417 -4.8399677 2.335201 -1.2527227 -1.6222584 1.2053452 4.0164094 -9.169462 2.8329692 -1.9003707 -0.8503845 -6.1017876 6.2632685 -4.109954 -2.6653302 6.9017973 -4.5709076 5.8282437 -14.14246 1.7013304 -8.78894 0.47860307 -3.5875683 6.2971473 4.120432 1.8149737 -0.033274468 -4.1544604 2.1737287 -0.77272666 10.114124 -3.1115484 -8.597554 -7.8704886 -2.8766932 -2.1671233 0.60005724 -2.8878365 1.6815324 4.428534 -0.61085856 -2.2376816 -4.217542 7.054825 8.262745 2.6217167 -2.534422 2.240852 3.5069907 -2.3279696 8.313833 -4.1992292 -9.132637 -4.7289667 2.8977685 -6.979765 -2.1644464 -2.9119246 2.6859062 1.5269021 7.65209 -3.0873227 8.478701 -2.6367114 -4.791447 -1.8098156 1.6023517 2.020737 1.9258748 11.762994 -0.67137074 0.073265634 5.7252865 -3.84751 -6.668967 3.8695822 -2.908724 0.90833414 8.045605 3.2772102 -0.67348915 -3.1283538 9.826849 5.4144297 6.490937 0.90187985 7.3633566 -1.2900087 2.7840037 -3.8521643 1.5752399 0.8503447 3.7010999 4.1593075	(12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate.
1865	-0.8816484 3.3707364 -1.2688388 -0.98946816 -1.1379479 -1.1520461 0.010165926 3.5764594 2.017233 -0.8505979 0.57063055 -4.285053 1.3065844 8.091442 -0.025342867 -2.0505345 1.9870033 1.1797471 -7.012308 1.9659281 -3.1481915 -3.45987 -1.2265575 -4.441695 -1.7906673 -0.08716277 0.7072202 4.3126545 -1.8883004 -2.684433 -0.5917092 -1.5838953 2.834037 4.1811814 4.173774 4.4817114 -0.6358046 2.8774302 -1.3873167 -0.039749265 1.8686886 -1.9086549 -0.44383585 -4.2370744 -2.4910738 0.6347939 1.7659471 1.4393824 1.7343526 1.6958144 2.5707078 -1.0060097 0.7378107 3.7328367 -0.59304047 -3.1014168 1.0567753 -3.8347008 -1.7689618 -0.55551535 -2.2801688 0.6986414 0.78004766 2.4589407 -1.2068971 1.2089964 -0.983862 3.961528 0.100677684 -0.85364467 1.5910872 0.5996395 -2.396619 -2.0040896 -1.4879935 -1.8578676 -1.7769802 4.7315044 3.9537578 3.9310136 -0.985236 -3.7964835 2.2787058 2.3309846 -1.2623972 0.30408543 1.8888412 0.94816357 3.0976326 -3.236641 -2.337132 1.1080574 2.137332 -0.00027389824 -1.3414003 2.0670485 0.5356949 0.27068442 -1.1089906 1.4243478 -0.45548534 -1.5865197 -5.08759 -1.3773346 1.9450343 -0.13712648 2.846514 0.12829712 0.33982795 1.1131154 -2.1457806 -1.1728685 -2.8591428 -2.613072 2.987535 -1.9048806 2.2879462 -0.5348107 1.51552 5.225882 3.402508 0.76886797 -6.5649266 -2.653325 3.0742457 -3.8971713 5.6961327 0.34066632 0.5960533 3.4376955 4.847583 -1.3762808 -5.4137807 1.6108251 7.6374354 0.8008893 2.170523 0.45062464 6.3308296 6.4670715 -1.5439363 -2.1445808 -0.3466553 4.377407 5.2963676 -1.8662808 -1.6876639 4.2777944 -4.007718 0.3650444 2.6793127 0.8071766 -11.239317 0.033142105 -1.3240273 -1.2055179 5.744829 1.7623192 2.71206 -4.553653 -2.530657 1.9781635 -5.0238104 -3.3801155 3.466267 -3.0070853 4.4088235 3.7387376 -1.3877202 0.27904463 -0.47962204 0.9393655 2.6183407 -2.6941981 0.17732507 -1.5905423 4.157457 1.8938444 -0.3755601 0.5646497 1.0086985 -1.4137418 -2.091925 -0.5867218 3.419723 -3.446136 -2.0700223 2.6607118 1.9214938 -1.218291 5.360212 4.654463 -0.78372097 -1.1456726 -2.61743 1.3997867 0.7785802 -1.5302259 -0.74360245 -0.8115021 -0.9744626 -3.8657203 3.007744 3.3394022 0.19728667 1.6264317 0.5335001 -2.5932298 2.8202543 1.0863556 1.4281504 4.009995 2.2491188 0.81606764 3.0997946 -0.6393425 -0.06673041 2.189747 0.03460312 -1.535385 -1.1319096 -4.011768 -3.549553 0.4785577 -5.8398314 -2.340276 1.809016 -3.4670289 0.41231468 -3.8423412 -0.66505957 2.2855074 -0.23675162 -1.1339104 -0.7874073 -1.2141447 2.6891928 0.3318162 1.7178757 0.6622354 1.6346977 -4.890938 -2.582336 -1.6983495 1.740517 -0.4714762 3.2029974 0.181417 -0.4283852 1.6682112 4.0405884 0.71660167 0.6583795 1.6551355 -1.0106274 -0.5704746 3.2085938 -4.703507 -1.0241672 -2.5654202 -0.22752002 -3.9791708 -3.6577046 2.1061301 -2.6858075 1.9067178 1.5798907 -0.9723834 1.5615275 -0.09743205 0.8243344 0.5548641 0.6644406 2.1108131 2.4446886 1.1410433 1.6495616 0.72393554 1.128356 -2.7714643 -4.1709824 -2.246463 -3.078505 0.82711893 3.9543605 -2.2691445 -1.0428007 1.0232142 4.453707 0.004037954 0.2058393 0.22947624 5.0484867 -2.3028872 0.51971734 -2.7684178 0.60979384 -0.07522715 1.1960118 2.1323416	6-(3-hydroxypropyl)thymine is a pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 3-hydroxypropyl group. It is a pyrimidone and a primary alcohol. It derives from a thymine.
5462311	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Boron atom is a nonmetal atom, a boron group element atom and a metalloid atom. It has a role as a micronutrient.
25128979	-0.35750976 7.461616 -3.6316054 -6.195262 5.024914 -13.205928 -11.945969 9.270063 -9.9425 8.783366 16.689646 -16.946163 0.39117196 10.218341 9.94125 -12.030122 2.530482 1.6225843 -19.667164 7.260079 -14.123853 -8.039014 1.100972 -13.794768 1.1694473 2.7318053 -2.2453635 10.699818 -10.1289015 -13.236322 -3.8473308 -3.682482 -0.5801532 12.12905 2.1509368 10.960212 -2.8227863 14.627455 2.1676128 1.88556 -3.8559203 -3.643584 -0.13983028 -7.57685 -5.0606837 0.010647625 14.335935 -7.50788 -3.2045906 12.31964 13.160318 3.0618522 11.262752 12.871192 -0.6214545 0.5184688 -6.1994176 -6.808184 -8.407537 -3.3367898 2.1646595 -7.0790844 -0.7277802 5.2387347 -2.6972456 4.148099 4.254105 1.6510253 -1.1803731 6.3087835 4.6432 -7.5591006 -4.4769006 3.23367 -5.661111 -5.893187 -8.243835 15.491058 17.97577 12.930071 2.5823913 -7.27529 -1.1885121 6.7450457 2.0029116 -1.2667129 -1.6233628 2.6748898 17.646128 -4.5758524 0.7657429 -4.2415013 -3.9745946 0.09750506 2.142887 3.1478343 8.104075 -3.3118384 -3.08599 7.897769 -8.071209 -5.6999574 -12.004373 1.4179265 -0.36436504 4.1086345 0.5937512 -7.188066 4.525702 7.4442463 -18.297256 0.76815915 -9.364056 -6.1601186 8.2656555 0.12636623 2.143928 5.5327373 1.1167231 19.920975 14.688542 -2.3015673 -9.969337 -8.353249 16.620504 -13.98025 14.518658 9.999044 -0.07644764 9.864307 14.558471 -5.7175727 -12.071674 8.167868 12.568357 5.940986 2.3994415 -9.350574 9.73866 10.092565 -10.5490265 -1.5727069 -2.0405574 4.8946342 19.90383 -12.0928 -6.0528784 8.081072 -11.229618 0.6628298 15.369787 -12.361646 -16.550064 2.4949973 -6.7769604 -1.8027005 9.080242 3.3479743 7.795644 -8.368216 -5.271753 -0.2161509 -13.316755 -2.8729281 17.4984 -4.8005357 15.892547 11.271548 -10.840329 -1.8102888 8.438413 6.319056 9.470348 0.37783366 3.0090463 -2.2634735 18.95457 7.833769 -13.573195 -4.036528 9.448732 5.8406415 -12.756754 -2.6120286 7.815587 5.3197303 -13.0249195 10.844021 1.7684708 3.2808495 11.635893 6.801494 -0.021174842 3.0472128 -8.145141 -8.581983 7.840329 2.9508328 -0.81257284 -1.2730559 -2.5309145 -20.606037 5.2885804 9.659158 -0.3595244 1.5989844 1.1444463 -2.2020135 8.438746 8.622267 -10.2852335 14.521613 6.925907 0.46525443 11.135569 2.326596 -3.8139973 1.6939578 -2.602095 -6.175087 -2.4563413 -10.431119 -15.693904 -1.4619322 -14.124842 -1.5143158 11.5765 -3.0122848 7.5618477 -4.612615 4.896083 18.046482 2.1797554 -7.356517 -1.0685389 3.5608387 3.7390842 1.9634653 -0.3988724 -1.9277054 2.4793866 -9.114641 -4.8447523 1.3158606 -2.9534605 -4.141758 16.02817 -3.747172 -11.188303 5.028167 5.266427 9.551752 11.344513 -1.0065937 -9.405825 -4.604057 9.063331 -5.129323 -0.89799297 -17.138876 6.304599 -8.679347 -6.844264 6.22635 -4.868477 -0.767872 -0.81759614 0.9270792 6.816092 10.273237 3.3895907 -6.037236 6.006062 18.468231 19.646313 -4.504427 2.7146816 5.7435718 9.616492 -5.633939 -16.757975 -10.508761 -5.180928 14.029705 16.39065 -3.6807435 11.998058 -4.687074 13.421182 3.1771257 11.684872 1.9911038 13.755782 -5.7583475 6.78933 -10.254301 3.8665524 3.7360878 7.028828 8.52141	Rhodamine red-X is a sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm. It has a role as a fluorochrome.
56927727	-0.51388985 2.7849338 -0.9109213 -2.5472891 0.121368766 -5.9313536 -2.1662488 3.9954705 -0.14133342 1.8440105 3.936923 -5.9162927 0.2791355 4.2661037 2.8480723 -0.27529502 1.9004188 -0.3801685 -6.978413 2.6474295 -5.196137 -4.7885666 -0.14184852 -5.2098584 -0.7689443 0.32293782 -0.72854537 5.013336 -1.7985078 -2.4784026 -2.4344618 -2.4038332 3.3759477 2.659346 0.20525886 4.093651 -0.74177647 4.010492 1.0900285 2.252152 -2.5506232 -2.1330748 -1.2222383 -3.269413 -0.56757176 0.7296891 5.122533 -2.2725468 -1.051989 3.038058 4.3604913 -0.7128451 3.057287 5.9254704 0.72675955 -0.0037487934 -1.7890831 -1.871783 -2.7411106 -0.85892224 -0.30191743 -1.2804575 0.014873177 -0.27868003 0.08087707 1.0805964 2.3544676 1.1276023 -0.13181214 2.7468607 2.4363503 -1.6536915 -0.32836777 1.1267629 -2.1555183 -3.8516195 -1.5039111 2.943637 7.651321 1.5880556 0.11002638 -5.4219522 -1.7927268 0.36147422 1.823556 -2.6271138 -1.1543479 1.4184422 3.7668307 -0.19823606 -0.10346505 -1.3594522 -0.6441826 -0.1590577 -0.44090807 1.968284 2.079466 -2.2797678 -2.3606045 0.23904112 0.5425037 -1.7472007 -4.6825767 -2.6199138 -0.5124894 -0.12616172 0.00547643 -2.375289 2.9192684 0.47289503 -5.0792756 -0.7118189 -2.0374477 -0.17729166 2.2766027 -1.7009794 -0.80430984 -0.8157472 2.3782694 4.664921 3.6399412 -0.7194439 -5.2516274 -4.6227603 4.608051 -3.3620563 3.8328538 4.2437243 -2.287731 1.783398 0.73935163 -3.032258 -5.739435 1.616184 4.017939 3.5653954 0.9812792 -4.808961 6.5766783 2.839199 -1.1501887 -1.0853392 -1.2714642 4.2146864 6.914139 -4.0641284 -1.4414668 4.6458325 -3.66882 0.75996107 3.9470189 -2.781991 -8.256417 -1.432055 -0.2654193 1.648524 5.357214 1.5430548 0.015155688 -0.55490804 -3.4737735 0.2779346 -3.3324256 -1.3633173 2.7591915 -3.6253946 6.596753 2.95424 -3.2014067 -3.0439131 1.7592574 2.1706734 5.7445483 -3.955217 3.4702525 -1.1894214 6.3138423 2.3383849 -3.233246 1.3432127 3.213323 -1.1885557 -4.5219727 -1.8886858 3.0972872 0.40176368 -4.7406178 2.8244648 0.14446954 0.9229902 5.2655654 1.818939 0.15315403 -0.96583295 -6.9259195 0.2553162 2.2219353 -0.7642312 -0.6643747 -1.9432153 -2.9462023 -4.834862 3.755521 2.488347 -0.9358551 -1.6224957 0.43797442 -1.3962439 2.5183015 3.7353585 -3.3550146 5.0628405 -0.037533656 1.0483938 4.0253763 -2.1471279 -2.4249752 -0.07723606 0.58658516 -1.31825 1.4681845 -3.0499725 -3.758806 0.92893505 -3.3947425 -1.0949454 6.6210656 -3.4086416 0.91764444 -4.7185106 2.3005025 5.099255 0.968706 0.3024844 -0.4228389 0.4861367 -1.3110983 1.1147351 0.9868455 0.61747074 2.5360136 -4.78734 -2.960155 1.8478981 2.2281442 -2.1146495 3.8130279 0.67844176 -3.3557982 1.9403893 1.7148794 4.8973994 3.599068 -0.5553236 -4.4560513 -1.9575593 3.9170232 -5.6632667 1.7605135 -5.275636 1.6557697 -3.7769315 -0.5736658 1.4101598 -5.322155 -0.017438263 0.3336533 1.0573776 2.407919 2.0417018 2.067531 -0.15165085 3.5535843 9.268806 8.1574955 -2.606287 3.1844873 1.7916027 -0.5831412 -1.7371402 -6.834118 -4.0167546 -4.5725665 1.2026459 4.700015 -3.985399 1.8722116 -1.0197655 3.4100325 -0.54252094 5.292908 0.3427326 4.445725 -4.0455313 3.1042376 -2.7633991 1.4674166 -0.31096342 4.0095844 1.8270642	(3-bromo-4-hydroxy-5-nitrophenyl)acetic acid is a member of the class of phenylacetic acids in which the phenyl group is substituted by bromo, hydroxy, and nitro groups at position 3, 4, and 5 respectively. It is a member of 2-nitrophenols, a member of bromobenzenes and a member of phenylacetic acids.
24892749	1.3034021 14.347875 4.2528563 -1.7116627 2.0179834 -17.832233 1.2293319 3.685897 7.5482554 4.010095 5.4026995 -5.82759 -6.066591 5.9915295 2.4464617 -1.2664818 3.8881712 -2.2637925 -21.467176 11.119336 -8.722049 -11.320203 -9.646037 -5.8283124 -10.332859 2.3457806 0.47900194 7.1126432 -1.6668273 -6.017491 1.0924581 -1.0402436 -0.19090495 7.6476088 15.31441 3.3287344 -1.6755441 10.410147 -0.688491 -2.093425 -8.65044 1.9424189 -4.6376576 -4.672177 -7.853885 1.2479072 2.2724695 4.342556 -0.90430474 11.611198 9.937868 -0.29505616 7.18453 2.1654387 12.470364 -3.176932 -1.2831178 5.0253863 -6.1510115 -6.4596653 2.2987409 -9.259274 7.085763 10.798266 -3.2681544 0.25900817 4.1553063 -0.2563759 3.876245 -1.8693709 0.3850704 6.8878245 -9.889452 5.3830223 -0.7600079 -0.5160599 -12.165815 10.4062605 0.052458942 4.2866673 -5.5420847 -5.197315 -2.5481932 1.8344712 1.0581381 -1.8827455 11.432126 5.6838813 11.549182 -4.5373616 -1.8763043 -1.9060106 2.3827515 -0.7067538 -2.696138 -0.095758796 9.091644 0.108682655 4.006132 0.018659279 10.697631 4.086884 -10.6980295 -3.097014 0.94572985 -0.6926022 0.37678012 2.4234645 2.9444015 6.8587675 -7.0997868 -0.9006227 -1.766111 -1.5132158 11.523215 -4.497364 -6.482125 1.7192706 8.026482 5.418126 10.275511 3.3972359 -16.635921 -0.9084786 5.1068835 -14.745096 14.756525 11.71752 -7.3892875 9.303147 3.8671484 3.4919083 -10.434799 11.866244 19.358402 0.38559523 6.5340385 -0.15216357 16.789932 8.871589 -5.729919 -1.0538511 1.336557 5.719638 20.3111 -11.2791195 -4.395168 17.380125 -12.764973 3.9021244 10.543229 3.3319058 -13.004512 2.1541798 -2.0816684 7.283595 14.892642 13.819342 17.520931 -5.477565 -13.003579 0.5745455 -10.717501 -3.053471 6.1730423 -4.0272813 23.124632 4.008805 -9.042698 2.2221875 7.930624 11.022036 7.2497163 -4.463365 -4.1487265 -1.2291889 16.89666 9.035157 -0.8107933 -3.7157824 -6.403311 0.4642631 -8.023753 0.55295014 5.368294 0.24474375 5.651248 -4.6800947 3.8647282 -0.10467525 6.3335733 9.945301 2.453604 0.65443385 -0.5915811 6.719719 4.10278 1.254937 -2.4737873 -0.15971069 -4.8340693 -1.8004407 8.179424 10.469223 6.769638 0.8112032 -2.394693 -0.15315172 2.0207257 8.60766 2.6640537 -1.9255402 -5.554123 -2.598975 -5.3741517 5.901956 -2.9364226 4.2259393 12.201332 -4.539124 -5.141647 -1.7930877 -0.7433404 8.841084 -8.402405 -8.065681 -8.614757 3.6838427 0.7372394 2.9927223 2.0851994 5.625876 -1.51467 0.1101037 -1.3788388 -2.3428235 11.982744 -0.8990452 -10.365057 -4.870331 -0.38033736 -1.0800749 0.57662845 -4.7459216 11.947936 1.4997338 -3.6057274 -5.301647 0.34080824 1.3344837 4.532189 3.0395496 -1.4508836 2.1345224 4.4592557 3.9377267 0.87917686 -14.53303 -5.1166115 3.783234 -3.0969002 -5.149497 3.1539147 -1.5349615 6.365043 -4.2211356 6.2802963 -0.12975192 6.412074 -5.7180023 0.13665678 3.340483 1.5007749 -6.0590754 15.094354 16.931349 -2.4111283 -12.550161 4.679918 3.9509058 4.2201233 -4.7624893 -3.5316768 -0.66276747 10.21696 -8.053602 -1.4969356 -3.7784815 8.715359 0.5240781 5.1281643 -6.199077 12.853861 -5.4419 3.763705 -10.691338 -5.6870522 0.5438731 7.420238 6.3454404	O-alpha-D-glucosyl poly(glycerol phosphate) macromolecule is a poly(glycerol phosphate) macromolecule having alpha-D-glucosyl residues at the secondary hydroxy groups on the repeating units. It is a poly(glycerol phosphate) macromolecule and a glycopolymer macromolecule.
131841573	-1.6060292 3.4955416 -0.66826504 -2.307137 0.6922784 -6.0916786 -4.8016667 1.6582465 -1.1857109 -1.2739406 5.738754 -4.66268 0.24740943 3.457868 0.74364156 -0.10213133 0.013097409 1.9621232 -8.71495 3.638384 -7.0802975 -4.4053807 -1.2888871 -5.3889933 0.3524025 1.2207441 -0.23771998 4.8317113 -0.47209477 -2.6984115 -2.3509114 -5.1642804 5.0034347 3.2279558 1.5793049 4.1799707 1.8238719 1.7721108 1.217093 2.6744385 -2.465333 -4.326933 0.20921832 -4.014039 -2.0126426 -0.4744106 4.8026114 -2.513076 -1.8373994 2.9828842 5.2578955 0.75152266 5.193903 3.7921739 1.7153953 -0.23482129 -1.9649266 -3.6914878 -5.4306636 -0.45749587 -1.4114043 1.127759 0.9487113 1.9770001 -2.851288 2.9470892 0.28065792 2.0362074 -0.40936807 1.7153462 0.7859978 4.6638527 -1.4034187 -2.6903803 -2.652169 0.16694696 -2.010078 2.0626733 5.0898266 7.6942053 0.46901345 -2.9883957 -0.005043417 0.4615275 -0.8141165 -1.5177315 2.0785835 2.3075414 2.9100003 1.3364103 -0.4321448 -1.190033 -0.94706 0.94150877 -2.448851 2.9202702 -1.8454831 1.6678728 -6.6516013 -0.57453454 1.4686097 -0.90120935 -6.4024725 -3.3912125 2.3082986 -1.4165981 2.3168187 -2.4314356 0.2100292 1.494727 -0.5079085 -6.103344 -3.0018032 -1.3880472 4.895254 -3.1738808 4.4871616 1.1781988 2.233435 3.960538 3.3680367 -3.740861 -5.5089097 -0.75450844 3.5178866 -3.3399396 4.5118465 4.4318376 0.87738067 1.1733357 6.22805 -1.0462763 -7.5635977 3.9542994 6.4545116 2.5517135 0.04128279 -4.5736914 4.634218 3.86 -0.73169506 -1.299643 1.4901562 4.749743 6.7272587 -6.0678706 -0.25029844 3.147996 -5.2190423 0.7222383 3.8392854 0.4931938 -9.704923 -1.1213473 1.0644552 -0.6764238 7.0731688 -0.45564675 -1.2526507 -3.7624152 -1.6458898 1.7211139 -2.9916797 -5.184211 3.2031512 -7.590258 7.8158054 2.7041912 -4.020766 0.038060024 -3.2136402 1.6721777 4.6165714 -4.0671744 3.1068828 -3.5948148 3.436751 -1.4179575 -2.348786 -4.007188 7.511483 0.31928933 -3.12073 -1.9520975 4.597563 -1.5781548 -6.5796328 3.2852745 0.05508741 0.7147986 8.471691 3.70734 -0.7414787 -2.1048105 -6.8725314 0.1892409 1.3373083 -2.4454648 -1.5734534 -2.528909 0.4545707 -7.3752313 3.2092037 0.5863898 -0.034316175 1.5216892 0.79684913 -1.0102036 4.941135 1.8876678 -3.7888675 5.658821 1.9945865 0.7534342 4.8418984 0.3700727 -4.0780554 0.3534937 -1.5114841 -0.7228571 2.9465652 -3.9301887 -3.4047465 -1.0826554 -5.4973745 -0.86224204 2.5937967 -6.673749 1.3837688 -1.185601 1.3189192 6.135259 0.7413874 -0.9061725 0.5054715 -0.961987 2.1157181 -0.22180764 0.3444363 3.9113142 2.4980445 -5.077481 -2.4299762 0.49803096 -0.077725634 -2.858179 2.2697952 2.898957 -4.741156 2.4994366 2.4266753 4.1012573 1.7394011 0.2683415 -5.386219 -1.2940547 4.6295633 -5.8458505 4.056865 -4.023618 0.38123775 -1.7741524 -1.7431766 2.5419974 -4.3644753 0.007834569 1.0313886 1.208307 3.6184516 1.3639148 1.9135721 -1.4996988 1.6696489 8.3632 9.078093 -4.64057 3.9045274 4.1066847 -3.9603138 -2.4507213 -5.303493 -5.3748937 -6.2808175 3.5627418 3.0595045 -1.3814527 2.2040067 0.30081424 3.3371391 -2.6315668 4.957688 3.7175164 3.0045204 -5.326756 2.406004 -0.3680331 0.63059944 2.616093 2.0824256 1.628922	6,7-dichloro-L-tryptophan zwitterion is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6,7-dichloro-L-tryptophan.
51351803	-4.0043073 12.195682 7.2292504 -0.3925407 1.4964621 -33.334946 3.6020248 -0.9692487 20.393307 6.867206 -1.4068625 -8.8419075 -15.719457 11.342969 8.311122 -4.3206553 8.639285 -14.037352 -39.707596 18.544968 -9.135817 -24.738556 -18.27729 -8.545071 -15.370798 4.191362 4.086576 9.582644 2.8106005 -9.859632 3.5287123 -2.5468643 5.5836673 14.545611 28.183554 0.16569203 -8.219082 16.48441 4.2571235 0.19272053 -18.883759 6.2541146 -3.0817797 2.3156266 -5.1494956 0.66887 -1.2780854 11.367452 -1.8431755 34.538956 11.641667 -4.8636374 16.275656 1.84034 25.090014 0.5522089 -6.4158835 15.618755 -5.8238773 -3.501787 7.215528 -12.363974 1.5081407 8.991785 -9.857684 -0.491786 6.7793937 6.918144 -2.0580442 -13.161787 1.7238795 7.9137654 -15.568879 7.538127 0.86560977 -10.46391 -27.064943 18.849997 -2.2986495 3.5168004 -14.327036 -12.373024 -8.626337 4.409313 8.468044 -3.1325028 15.591578 4.544642 12.650049 -6.0162334 -1.7344949 -1.104231 -0.47042868 5.2248387 -2.2789557 -8.23844 14.61741 5.2675858 -0.109085724 -5.9972014 15.350055 -0.91433954 -22.734646 -0.8226464 15.41286 6.9837313 -1.0752835 3.3412719 3.3818183 7.3521037 -11.8173485 10.185356 7.238991 -3.9673164 24.072905 -15.814262 -7.4309206 8.179551 17.240839 13.054753 15.805407 5.0925713 -19.67073 -6.2630987 9.92969 -31.99438 25.74802 13.2120495 -20.539707 13.512579 -0.34166485 7.1604714 -19.31236 25.930523 35.460476 7.5900784 9.295332 -5.3615427 25.00402 22.256226 -13.427573 0.37917984 6.7462406 6.821058 36.6421 -11.887376 -13.33832 26.284752 -20.804386 3.9362504 15.585714 6.545525 -15.965046 6.2778325 -0.347348 10.385312 30.056015 16.285023 32.137222 -7.3597293 -29.790224 1.9495751 -13.998016 -1.3542376 9.829529 -4.3407297 46.513496 12.207127 -16.872383 -0.0673153 13.176057 18.213676 13.768881 -4.5009317 -4.9816656 1.8575145 21.28892 20.135752 -4.8487473 -2.1783524 -17.784407 3.7183285 -16.586823 0.13446695 2.2608113 -6.2372413 5.944037 -14.137701 5.04151 -2.2400198 11.327496 8.802854 3.8871958 10.980238 1.3503423 12.918425 2.6721854 2.0274255 3.3866444 3.4948332 1.4293401 -2.4720874 8.9956 21.482231 8.843841 -1.928201 -4.31584 0.72761714 -0.7078893 13.424962 3.9183807 -3.8950233 -12.995003 -6.4079704 -8.851494 13.8541155 -3.9555786 0.6912462 8.570853 -10.949718 -3.8437207 -2.260801 -0.95349026 15.848882 -6.4041104 -16.269463 -16.109718 4.4049993 7.992793 7.09591 0.7150847 3.9104052 4.8406124 3.2625582 -4.4427257 1.9822401 18.664433 -1.0281014 -22.446346 -10.152631 -6.1265106 -3.3563945 -1.6320059 -3.2826712 14.391553 4.226284 2.285937 -11.949668 -4.068539 -3.2942264 5.459516 5.7170386 -10.738037 9.459312 11.564502 14.586372 -0.13824481 -24.51806 -11.480806 6.1133533 -12.167947 -10.376426 4.5362034 -1.3710662 3.2793787 -7.0912056 12.286705 8.316427 15.589455 -2.9056764 1.4303281 1.7796909 1.756693 1.2512366 25.20166 24.307596 -2.044421 -11.382195 12.119731 10.681222 1.6220479 -5.412112 3.2299712 -0.23418371 16.32118 -14.749777 -9.708709 -7.207849 19.894566 6.1102033 7.4465017 -9.653738 29.012644 -2.1162858 7.6077642 -23.950773 -3.7496376 -6.278599 13.628396 6.717077	Beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is an amino tetrasaccharide comprising galactose at the reducing end with a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
91760	-0.57688236 4.2446866 -5.0132003 -0.9151121 -0.4899996 -5.236665 -5.5662074 2.138484 -1.1183697 1.0379381 5.8637104 -5.931848 -0.82441425 6.9217415 0.67957723 -1.6735361 4.2859116 0.653803 -9.28279 5.212015 -6.523968 -3.4556448 -0.5640513 -4.0607123 0.0949414 -1.8287812 -0.599752 7.7388654 -2.3661678 -2.884771 -2.0687716 -2.5290325 3.0371304 7.378015 1.9620209 5.1226773 1.3114463 2.918181 -1.2131424 0.3259663 -3.5224335 0.6440862 4.568617 -2.0154967 -4.041943 -2.0787063 6.9805937 -5.1778374 -3.0493426 3.9520118 5.61812 1.4623082 4.4371433 3.4228785 -1.3754557 4.0178285 -3.7538753 -2.611648 -4.2714834 -1.2349567 0.86660576 0.23368609 -1.7812829 2.0412366 -4.0024443 1.9782177 2.7567687 5.615931 0.79401594 1.2642199 1.9770596 2.165199 0.3807752 -1.800736 -0.05638963 -3.838522 -3.9953349 7.919342 8.789773 8.40165 0.21322593 -5.3106093 -0.29213175 3.3137472 0.4653847 -3.0516138 -2.6440034 -0.21553862 9.600846 -4.0465274 -0.5016402 -3.3491983 -2.752045 3.4971209 -2.840165 3.5069325 1.8393216 -1.8320584 -5.542584 0.5010736 -2.4673622 -4.2795577 -7.4615064 -0.81004274 4.4450665 0.47189087 -3.1061366 -4.3715844 -1.1717446 3.9678652 -7.084725 -3.0526245 -0.36871678 -2.1923335 4.2584596 -1.2739134 2.5370107 1.6398835 0.46379796 6.8921347 2.8997297 -2.2684696 -5.291787 -5.460473 5.847157 -4.7614484 8.214341 2.4115574 0.22477072 3.9328554 5.8452415 -0.2632972 -7.4018154 4.5099707 6.6572146 2.7947116 3.6878796 -0.9379568 2.6940947 7.0021625 -1.0839776 -1.8684765 -1.4034673 2.8924017 6.1608887 -3.0925965 -4.5684776 5.089233 -2.9796 -1.400265 4.596156 -3.935914 -5.057902 -1.0022317 -0.4321888 -1.7263149 5.2272735 -1.8377855 0.0096476795 -4.6782956 -2.0840943 -0.00017723441 -7.2268605 -0.824857 0.9355136 -6.4474564 8.145161 2.949622 -5.3582854 -3.6062248 -1.1001091 0.6069145 6.129289 -1.1963658 1.0290917 -2.1431675 2.4440687 1.7775302 -2.2384567 1.428624 4.3875146 3.1295679 -5.219571 -0.1854553 4.068236 0.96529955 -4.441539 3.5588496 0.017542377 0.82404727 7.12714 2.6032956 4.21312 -0.71829844 -4.3485203 -2.3167071 4.71363 -0.76184493 -2.1426487 -0.541061 0.0063044867 -8.387091 3.5451233 4.9457855 2.1996427 4.903834 0.7948627 -1.0406832 3.8745022 4.50249 -2.5178475 3.895124 1.6306194 1.3789018 5.435292 0.8040199 -1.4695084 -2.4972665 -4.960079 -0.93612456 1.6174424 -5.1470356 -7.0317698 -0.81520164 -3.1060405 -2.5954087 3.1727633 -3.0125859 0.42360514 -2.9601662 1.8295817 6.5117884 2.0304363 -0.6079109 -1.2757107 2.6045613 1.7159216 0.21875289 -1.3579224 -0.89413464 -1.7302413 -5.7946506 -4.4247975 2.423694 -4.173746 -2.5184577 7.4036493 1.8602988 -4.8389206 -1.4720058 3.2011113 4.2819524 3.144065 -0.9516454 -6.1546135 -0.04244043 5.253789 -2.5768313 2.373413 -4.6664968 -1.0470934 -2.549178 -3.0411475 3.3373847 -6.4782186 -4.1199474 -0.6519218 0.9407909 1.8890022 4.1843777 2.9380968 -2.998047 0.50849706 9.225706 8.655421 -4.8638463 1.0948657 1.5739219 -1.16079 -3.8384323 -10.649053 -5.34938 -3.580623 5.9633336 3.9256582 -4.2290716 1.9443368 -1.3780496 5.4953756 0.5202762 3.1568 -1.1239939 6.206353 -2.2663467 1.5933006 -4.287822 2.3950262 0.47639444 0.12704076 4.542205	Sulcotrione is an aromatic ketone that is cyclohexane-1,3-dione substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is an aromatic ketone, a sulfone, a member of cyclohexanones and a beta-triketone.
24832659	1.8440213 9.815331 1.28665 -4.665393 -6.187578 -16.115572 -7.85284 -5.1757836 8.140142 7.3902035 8.544411 -5.545256 -3.591378 16.724241 5.86952 1.7025886 16.597174 -4.173048 -20.256159 13.623255 -3.4747806 -11.779151 -9.427143 -0.938476 -12.294582 -2.006567 -0.61569226 16.842863 0.34409094 -8.328767 3.3787687 -2.858126 -1.0530263 11.226034 14.285039 -2.544267 -1.916261 12.479386 -4.996993 -3.154364 -9.842942 12.423851 7.597588 -8.055188 -0.45210955 -10.468396 2.2519736 -2.3612204 -1.55834 10.019594 11.89713 -11.448859 7.09768 -1.6887943 7.314828 6.9123006 -8.504739 6.7546883 -10.491626 -2.5077767 8.820462 -7.9807687 -5.028393 21.92799 -4.399011 -5.154285 2.3849273 4.6225653 3.6016674 -3.0963092 -10.819459 5.2415233 -11.368511 5.281164 4.8536115 -3.1377404 -13.58028 15.479124 3.3388956 14.209659 -4.9277477 -3.4315429 -2.778433 8.665905 -2.0739143 -10.058065 6.7138715 -4.4585733 18.831293 -4.3193 0.6392145 -0.17570136 -1.1215389 3.5928586 -4.3184953 5.9393787 3.6893177 4.148658 -3.4536357 -6.299912 4.280087 -9.093387 -13.2952585 -0.13661605 11.157149 7.531652 0.9043831 -18.681955 -6.909535 12.682141 -5.9760013 1.4391112 2.423085 -2.8767695 20.64678 -9.0338745 2.5095913 4.465463 8.253784 4.9022846 2.8875923 2.8702867 -9.178327 -0.20247765 13.888201 -22.738537 15.694639 6.143069 -6.3569956 12.656965 3.83707 4.2376595 -17.136885 14.609161 19.460546 7.5359206 4.438005 -0.17498282 12.452649 14.611079 -7.8920574 1.2291808 -3.242135 -3.2538545 12.406998 -11.020054 -9.28749 10.1826 -9.898404 2.3138142 4.947546 2.3383067 -14.642027 4.542021 1.6260594 5.7321754 11.677548 7.038484 14.9859 -9.16142 -15.929426 -1.1651129 -8.94113 -2.6792514 -4.2957516 -4.617831 28.23663 10.238378 -20.465899 -3.126721 8.564692 10.699231 8.030753 4.0282917 -3.0023985 -4.832943 7.553429 13.750104 -7.2406273 0.3018689 -3.2905104 3.5213094 -12.82034 -1.6136681 5.5471272 -4.892106 -7.452585 3.5433626 1.4618869 2.1232073 10.021712 1.9316112 3.1723974 -3.001901 6.3451796 1.0840836 11.369771 -2.376378 3.0659566 6.936352 4.387631 -1.3428196 5.0538173 12.53026 10.376938 4.1943736 7.9635973 3.4073095 7.6038294 13.199738 -0.7572067 -2.710839 -7.580112 -9.499037 -1.1915166 5.7815356 -1.7715765 3.6112516 4.1087523 -0.23189548 4.6320224 -12.445317 -2.9908025 3.9479551 -5.9907036 -10.136495 -3.4844391 2.3763993 6.055727 3.775541 7.738149 6.88454 1.4905884 -0.52422994 -2.3942177 5.333646 2.2416015 0.28447136 -10.270659 -6.268231 -5.1680355 0.3684899 -6.000029 3.0539312 -2.1276772 -5.826197 -1.3368825 1.2198256 -3.7480197 -7.0578303 1.1611238 2.336738 -2.9175487 0.43623543 1.2531142 9.515261 -1.3003478 -9.146132 2.1138136 5.6449676 -10.4808235 -0.41098383 -5.0669456 -0.8467734 -2.7860787 -7.279866 -2.6093805 1.158497 3.700488 -2.0545454 3.396263 -6.9576936 -1.4742168 9.631242 16.124338 -0.5541236 -0.40176108 -0.7441605 -1.6409917 -1.100758 -11.306755 -8.477342 -9.468519 7.858507 2.6062782 -9.305317 -3.1906023 -3.4041104 7.6373277 0.713522 3.520834 -5.8670225 24.445953 -1.0766946 -1.4291506 -17.154709 -0.5894247 -3.605044 6.413089 12.81783	Benzoylmesaconine is a diterpene alkaloid with formula C31H43NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite, an analgesic and an antiinfective agent. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a benzoate ester, a tertiary alcohol, a tertiary amino compound and a tetrol. It derives from a hydride of an aconitane.
71627215	-1.2891799 8.000309 -5.201913 -3.2299542 -3.3122275 -9.599955 -9.536029 1.8735919 -2.6653304 2.9359756 13.075594 -12.432155 4.5283995 13.412797 3.588033 -1.996715 7.082515 4.3193865 -13.675327 7.3299103 -5.175299 -4.4042816 -0.85247934 -9.403747 -3.2042313 -1.8310344 2.135838 15.141401 -5.295972 -6.5293646 -0.86153436 -2.6559243 4.6060753 6.840533 6.62716 6.4085097 2.7760954 0.87276095 0.5743925 0.3580654 0.48992574 2.9705155 1.0453053 -7.526047 -0.43789938 -4.369399 8.41352 -4.916282 -0.45961308 0.68322384 10.676221 -0.22981448 1.1448474 5.324883 -4.305926 0.064487495 -6.0999093 -3.709909 -1.893007 -1.6876782 -3.2424424 1.7988603 -4.2431784 3.589217 -3.195319 1.7447585 2.6023457 4.6627116 0.5165695 1.5176361 3.8071837 1.9485909 -2.675377 -1.822071 -1.6040947 -7.271738 -11.416388 13.687807 13.749928 14.609274 0.49633718 -7.3986616 1.0197234 5.930732 0.3067974 -2.5584996 -3.1400564 -4.567572 14.772157 -8.952936 -2.2294915 -6.6263905 0.8802555 1.8437021 -2.6477156 2.2683127 2.2438288 -2.1908028 -8.470503 0.86517 -1.2345158 -8.34852 -10.203236 -1.8485547 6.7084837 2.66544 -0.23724657 -8.922401 0.06209031 5.295887 -4.2535367 -5.273121 -7.2551336 -5.232664 10.497326 -3.0931215 1.6788598 2.9829333 5.137126 9.372585 5.0845113 -4.038991 -6.217857 -3.8351262 12.638372 -11.645828 12.3184185 8.32308 -2.4666915 5.908081 6.0857944 -2.2434444 -13.333468 1.3535191 13.704579 4.9683194 2.440022 -4.1467404 5.1568017 12.860901 -2.0060647 -0.5433495 -1.2177457 6.626495 11.0373745 -8.897783 -6.8699813 5.725352 -5.0774336 -1.5700692 7.7544956 -4.246495 -18.243788 2.937416 -0.2419636 -1.9715922 5.600435 0.7156838 2.856176 -10.434258 -4.4953866 3.1233408 -7.7265687 -2.7361295 9.018836 -6.3870974 12.8418255 7.9940186 -5.80195 -6.9626355 -2.1182668 4.173894 8.64843 -1.4902812 0.99387234 -3.3472264 5.089139 3.2864654 -4.3163548 5.9479795 6.4934783 -2.5274417 -10.697957 -6.3330736 4.6098514 -4.575966 -9.102481 5.873348 -1.5952816 -0.25224462 9.465509 1.5609062 5.9899726 -2.4619699 -4.843472 2.4175348 9.93703 -3.5125566 0.72463596 1.0671766 3.0182552 -10.289592 3.0733027 5.1333604 1.8911306 3.5234056 1.9949534 -8.567206 8.358833 0.9327264 0.43957 9.127831 6.7671127 1.0213248 8.507416 0.7822212 -0.019638725 0.09541789 -3.1703434 -2.41555 5.9492683 -9.559956 -10.471624 -2.102579 -9.032886 -0.77790195 7.2140684 -5.133204 -0.079227716 -4.742269 3.1711066 11.703648 4.9021955 -4.5495286 -3.9613588 -1.8363453 -2.2641492 -1.0214249 -0.029929642 -4.4318967 -2.8085027 -11.046308 -6.689946 -0.10612245 -0.48226228 -2.637183 3.841314 2.7583752 -5.002335 1.886451 6.8582416 8.949834 2.942464 -0.4767322 -6.465193 -0.4243734 7.323066 -6.4230437 1.2058308 -8.803273 -1.3066161 -8.673811 -11.7266035 3.0072718 -11.585101 0.19617924 2.2050025 1.9195149 2.4318426 3.6245866 2.897834 -5.617674 -0.45870358 13.223883 8.109039 -2.6488786 4.8198657 6.4807963 -0.16824162 -5.1204114 -16.352 -5.5623045 -7.440274 9.239882 5.940674 -5.3113556 1.5798589 0.7776667 8.2937155 3.7098393 -0.88060296 0.9729699 9.630661 -2.8281257 3.5056784 -6.763518 4.552991 -1.5011821 1.5634682 8.623998	5-[2-(feruloyl)ethen-1-yl]thalidomide is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by a feruloyl group at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is a dicarboximide, a member of isoindoles, a member of piperidones, an enone, a member of phenols and an aromatic ether. It derives from a thalidomide.
5282481	-0.784605 2.813945 -2.4674249 -0.80316544 -2.3197398 -1.245774 -6.267174 2.5696874 -6.9741874 6.4053116 6.451723 -2.8966177 4.214069 6.3004093 4.6244683 -4.206985 7.4162383 2.4054754 -11.447408 3.3580205 -2.5261161 0.1649881 0.85362095 -7.534682 -2.1302342 -0.34736925 -1.0039036 9.678949 -2.8238003 -7.027634 -0.47331396 -0.22994727 1.1741387 6.552604 4.292966 3.4757652 2.9818013 4.3724566 -0.29374212 -0.51435024 -1.212187 0.28416678 2.111281 -5.324782 -3.4880219 -1.2318939 7.7406554 -4.3627954 -1.4915756 1.8058407 6.495079 -0.1672645 5.6240196 2.655482 -1.7947911 0.78598154 -1.5224711 -4.9273133 -3.72269 -2.1634805 -1.2657952 -1.5856061 0.81788594 7.5533524 -1.0371306 1.4792753 0.023387522 -1.5220731 -0.61417896 0.32343385 -0.8351349 4.094608 -4.529524 3.209082 -1.7741458 1.3195167 -3.2846885 4.836781 6.5808024 6.2246976 1.2141271 1.2585758 1.8118333 4.8368964 -1.7914753 -1.9339671 3.3137712 -2.2870443 7.9561553 -2.39553 -0.58463126 -5.3414226 0.90552866 0.652606 0.5024219 2.2486436 -0.5996594 0.9322413 -1.6151991 1.8332367 -1.4456764 -1.8547723 -0.98709834 -0.8410705 -0.432734 2.8117173 0.5766471 -2.7397907 2.0012398 3.8685756 -4.949584 -4.0199103 -8.4844265 -6.7621813 1.9926859 -1.0090966 1.3635347 3.849279 -0.5218004 6.8062663 2.253789 -1.6048703 0.16967961 0.21294326 6.5047426 -9.58883 5.1091256 6.741455 0.6322932 6.2389293 7.601689 -4.357791 -7.095261 1.1189687 3.782019 1.1130219 -2.5010788 -3.4520912 1.2262685 3.3382146 -5.4892454 0.30629805 2.501396 3.0075245 8.166544 -7.9653163 -3.0426326 2.89515 -8.08893 1.371766 5.963099 -8.0082655 -10.665837 4.9397883 -1.9767745 -1.0671802 -1.6887636 1.2329526 2.8515573 -5.8425865 -0.7481402 0.77113545 -4.3703523 -2.6231177 3.2626767 -0.24213988 7.8190813 8.27442 -1.9346986 -2.1848087 0.3109687 2.2984982 4.0150185 0.32472086 4.626763 -5.0992537 6.226234 0.36496484 -8.744916 -0.8440395 8.3804 -1.2243288 -2.9639263 -0.36563265 3.703376 0.64124703 -7.4437957 3.590284 -2.3027167 0.86047524 6.846591 -0.25111088 -1.2973727 -2.720136 0.60212326 -0.48642457 2.4642568 -0.98833466 1.6003501 1.1169564 3.420683 -7.520743 2.4442804 -0.4979303 0.114212245 0.23336177 -0.58921367 -3.0153193 5.232094 0.042493954 -0.46447775 9.183647 4.049804 -0.19941364 6.3319225 2.4227858 -2.0912507 5.089337 1.4888165 -0.61860687 2.4626305 -6.03406 -4.4718127 -3.2138476 -8.66014 1.666287 3.7975135 -2.3418448 1.5271482 -0.49915886 3.409598 8.794549 1.3305372 -2.0012789 -1.4583135 1.1113558 -1.727163 0.07179794 0.10449147 -3.0413702 1.0729969 -3.4723723 -0.10118381 -2.0163448 -2.997428 0.91098976 3.132171 -0.6340904 -6.523676 4.5088634 1.9397298 5.6291842 6.808999 1.3577352 -3.2502012 -1.5145959 5.0470476 -4.6319404 -0.38856268 -5.9059963 -0.33384332 0.2430165 -6.417682 -0.7330831 -3.8967464 -0.9416469 1.6700397 0.38884318 3.2500236 3.9431806 0.36289886 -3.3876603 1.7617476 8.910596 9.089945 -4.724149 0.09353208 8.031383 1.7005914 -3.405633 -10.139389 -6.1682444 -8.427807 5.90176 3.4651272 0.5122582 3.4580336 -2.730412 5.64477 3.3299632 3.3758154 2.7878885 8.206024 -3.1357405 2.425143 -5.0325246 1.9995701 5.812729 2.3640342 2.2621925	Terbinafine hydrochloride is a hydrochloride obtained by reaction of terbinafine with one molar equivalent of hydrogen chloride. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and a P450 inhibitor. It is a hydrochloride and an allylamine antifungal drug. It contains a terbinafine(1+).
91859771	-2.0635898 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788822 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080434 10.155642 6.14777 -2.725043 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.205083 6.6143055 2.3704212 -6.76058 2.215778 -1.1922061 4.4125423 10.64826 21.612852 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676752 -14.919444 3.7696133 -2.411862 1.9644978 -3.5888467 1.0260634 -0.81063986 7.948202 -1.1845598 25.397507 8.108898 -3.349309 11.587836 0.1754732 18.08666 0.9401362 -4.962502 10.897422 -4.13095 -2.1105661 4.84831 -9.430394 0.4831769 6.7329593 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016313 1.5792539 -7.4808197 -18.778946 14.5426035 -2.4806962 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039172 3.2024047 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096908 2.4569402 -0.78678215 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.514259 -16.574554 -0.29122794 12.221344 5.652648 0.42368227 3.5835016 2.7334886 3.986465 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117585 3.396108 -15.2781105 -4.6969204 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.79514754 4.718785 -12.701146 17.519434 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.9626517 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.252852 3.3031316 12.598663 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.9644899 7.0343723 -2.9003053 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.4606557 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790563 5.5634923 -11.128671 3.085444 -2.3031793 8.164759 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765296 1.5789735 2.1994355 2.1389039 1.7463206 -1.2668686 6.7114873 15.190016 6.9104986 -1.4055619 -4.076689 0.34784514 -0.34836137 10.170877 3.3217762 -2.3562279 -10.271431 -4.705947 -6.9560122 9.837888 -2.529979 1.103887 6.3642783 -9.171962 -3.1189177 -3.2493124 0.24292322 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634399 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.165529 3.4968185 1.292162 -8.900146 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.102335155 2.2739282 -5.360997 9.611773 4.8704286 10.340719 -1.1075387 0.8502352 1.7847211 0.4795326 0.26128358 18.720427 18.864527 -0.71344286 -8.496692 8.579224 7.490247 2.326954 -4.950395 1.5994399 -0.8483986 11.90812 -10.640166 -7.5221286 -6.212194 14.596338 5.0028596 3.7617486 -6.5184393 21.487717 -1.0365297 5.612374 -16.556736 -2.1216748 -4.942772 9.6094475 4.876828	Alpha-D-Glcp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-Glcp is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-maltose.
69527	2.8653495 3.9787009 1.8634076 -7.1219654 1.3353724 -4.1904674 -2.7348528 6.6477613 -6.198996 3.5343416 6.027432 -9.310347 2.1629622 -5.0903354 -2.5954704 -5.772917 -0.7148258 5.788417 -9.381198 -0.906274 -5.9929686 -3.7367473 1.2042124 -13.552171 -2.2614748 7.448775 0.2659856 8.669882 -6.9479136 -6.7718215 0.6444572 -6.257658 -0.50091606 7.2922015 6.694088 5.7434063 -5.3165793 15.019925 -1.5348299 8.948927 -2.931006 -8.845467 0.0961002 -3.1056795 -11.618894 -0.42857164 -2.7943296 3.9925678 -0.80799186 7.2160225 7.9052954 3.6776183 5.919274 6.6602397 4.9771705 -7.0302043 2.248332 -3.012859 0.5961053 -2.7636592 -2.3992114 -11.749505 1.1934978 13.614201 6.2287154 1.4118047 -1.267698 -1.8848383 4.610509 -1.403316 -0.84346557 -1.8586046 -5.9414062 6.3573594 -2.3569932 -0.14467576 -1.5155232 6.099351 1.2177953 1.5498512 -7.4012723 -2.465739 0.20148875 7.8062735 2.771302 -0.18126173 3.632596 3.3656683 12.363745 -6.922936 3.1490083 8.062613 6.150491 -0.34459847 0.9510286 -1.1502382 3.5801234 -0.9814987 6.578633 7.1688433 5.5421314 4.6785364 -5.1832085 -0.6743363 -10.480895 6.439851 2.3850942 0.43512085 3.2496119 10.294035 -4.573698 6.3764496 -8.590461 -1.634153 0.021420881 0.5048071 -0.5365827 4.521135 6.5914097 9.326588 11.633356 3.7922325 -7.418947 -1.2893496 3.6435611 -15.419179 7.8371563 10.759941 2.9195404 7.07654 12.903461 -7.860068 -5.3166428 5.400301 7.665528 -2.3199952 5.5106835 3.8437083 14.5288105 0.56117433 -7.5452743 2.0098078 -1.0374448 5.1700053 11.930063 -16.226868 -6.0217533 11.226017 -8.2509985 2.5180125 3.289023 0.034076676 -7.4940567 2.6741457 -6.0910997 3.8327603 7.101643 11.124794 16.134344 -1.2865247 -11.976649 2.358171 -6.9275675 -8.323766 7.962654 0.44818246 7.100378 11.180847 -6.285611 8.369884 5.0722394 9.895086 -2.1905935 2.3923264 -2.6898286 -0.75791276 14.826183 6.1933913 -13.568056 -14.430161 2.0606933 1.3244143 -5.322354 2.4197674 8.209435 5.094197 -3.5863702 1.844413 5.196751 9.977376 2.4278817 14.255648 -2.455236 -0.06147659 -0.77506745 0.42288738 2.1798205 8.7015505 5.472912 2.132492 -8.265927 -1.8080595 3.9673266 4.9898868 1.0623368 -8.272394 1.3703194 1.2664216 -0.2560376 2.6233752 -5.436913 -0.76858354 6.8729 -10.426225 1.8029287 -1.4517422 -8.923928 -2.7430286 9.27681 -3.0905123 -3.7607985 6.6492414 -6.9423046 5.4382176 -20.130373 3.3378475 -4.994759 0.43866116 -7.826102 7.4956264 0.63335127 2.203133 -6.6689267 -6.4087934 1.0952013 2.5604227 12.743632 0.26818135 -4.9513645 1.6203933 -1.0482893 -3.3085144 4.0837517 -2.158808 2.4035614 2.4972637 4.2124043 -2.3756247 -5.0430007 7.527316 6.7420917 -1.7432253 -2.2786584 1.1950446 1.978611 -2.5567217 6.759213 -7.4398556 -7.518792 -5.8614955 2.3849623 -6.6460195 -1.2079844 -4.987757 6.7535133 -0.1179533 -0.45869657 -8.248424 8.585821 -3.4750786 -5.9318085 -4.931837 2.9125216 3.5819018 0.2883515 10.58229 -5.054283 -4.4202533 8.182431 -4.759626 -6.4923663 -1.1258047 -3.2661803 -2.7359393 9.180711 4.392168 2.2803395 -1.8147659 6.7048326 5.9153147 10.358965 3.1284027 6.928957 -0.11091167 4.343167 -8.233888 7.273885 -1.1002083 4.564539 6.250333	Dodecanoic anhydride is an acyclic carboxylic anhydride resulting from the formal condensation of the carboxy groups of two molecules of dodecanoic acid. It derives from a dodecanoic acid.
49800068	11.328473 14.583652 -3.270185 -2.5838223 -6.4135303 -6.55028 -9.449192 -0.14074053 -3.989615 11.094688 8.917056 -7.7981405 -0.1422512 16.719887 2.2370698 0.42968255 13.205283 -1.0592593 -11.3929 8.781504 -9.001807 -6.2938614 -9.856736 -4.67886 -11.504817 3.4787676 4.0698094 19.23302 -0.6334524 -4.3613834 1.4653282 1.3996733 -3.0301933 7.8152766 17.733759 -0.8637922 0.3297648 1.9074495 -5.6867614 0.50523996 -5.7332706 -1.7133415 12.503221 1.3323522 -4.0437155 -3.416312 3.5538094 -2.991969 -3.877778 3.342903 9.6213045 -1.7935787 5.2420793 0.73103476 1.8643098 5.8975964 0.043855004 7.0633383 0.11546159 -1.5765069 5.926329 -7.997174 -4.824135 12.092992 -1.5892638 -0.3154289 2.8193448 5.3639703 2.330564 -8.215128 -0.037281483 3.9812675 -5.60507 -3.1192284 4.3076496 -4.6502557 -5.4444647 15.209399 6.680189 5.434989 -5.0392923 -2.6573625 0.60540855 11.439043 3.0020034 -8.071911 2.1204448 -7.0788403 17.367317 -8.844364 4.6013517 -3.8061619 -3.2815042 1.9964178 -5.12774 5.110713 -2.4246128 0.29614392 -6.0443773 -0.92952085 5.1552444 -10.248479 -11.005819 0.48570547 7.4162235 5.2358413 -9.25399 -1.7070925 -3.5294464 7.2639494 -9.591525 2.4451845 2.2701352 -2.9047518 6.343196 -7.7995386 -6.35572 -0.76937973 9.78077 10.731813 5.1490774 2.5102448 -3.2802062 -1.5265005 8.386957 -13.003775 12.185681 5.7451515 -6.7763143 7.7900195 4.983261 0.38859618 -11.742276 0.7855088 11.990869 -0.92053276 6.236413 3.0781562 8.391238 7.884381 -4.1033835 0.34801927 4.106688 8.443843 3.6784406 -4.419393 -8.081901 9.163618 -5.6045117 -1.3916984 -3.8640401 -3.5711904 -10.191858 5.4019494 5.0463343 -5.756824 3.4881392 6.992297 6.849722 -5.5560713 -6.6038485 5.0678663 -5.2200875 -4.9942675 -8.964187 -1.7088304 10.633279 2.4567626 -1.2806203 -2.5922823 -5.8178034 6.263465 0.98922527 0.1842903 -3.2467453 -1.166085 0.42331097 7.6073356 -0.7100816 4.2244635 -1.0405598 5.494067 -8.419685 -1.737098 5.4491973 -1.1338292 -3.719863 -3.5867124 4.6301513 3.6239786 9.394491 9.379556 6.5887327 -7.04355 0.84646237 6.0837708 8.636487 -1.5998999 4.8432865 6.244298 8.019527 0.28170738 6.1421037 6.1400585 5.9203672 4.276959 2.217262 -6.1561317 4.6662955 3.565176 3.4315794 0.045308158 -2.4660041 -5.220646 2.6291544 2.9363236 2.8861191 -8.130996 -0.43836436 -0.4627137 5.349188 -5.195793 -1.7228248 1.5637993 -3.4493911 -6.9217925 -6.9014792 -2.25591 -1.639798 7.246338 1.1765056 -1.1830027 9.968327 -0.098774165 4.3070345 0.120322496 4.0405912 -0.12794438 -1.9999822 -12.265589 -7.956147 -7.5162992 -5.638234 -0.18859679 -4.410208 3.2888246 -1.7380294 3.0450084 -4.2243695 -3.173414 5.5493593 4.534275 -0.5087988 5.825351 2.9062614 6.373566 9.235149 -5.359657 -2.84854 0.13502048 -5.722749 1.5753176 -6.830732 -2.040338 -9.272399 -1.9789149 6.4314027 -1.8183498 6.9490075 1.957819 -3.2882648 -2.0268724 -4.8872967 7.405983 4.9385757 0.7664679 0.13299134 1.0076624 -0.865361 -8.880285 -13.381565 -1.1651793 -1.9196012 2.5629592 1.9514751 -7.1613774 -13.6495 -3.5276902 10.56183 6.3546505 0.04620236 -1.9004387 13.227992 1.0609459 -2.2563882 -12.141109 2.0599172 -3.4578533 -0.3238169 4.9655447	Calcipotriol hydrate is a hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It contains a calcipotriol.
13624	-0.8641896 3.81137 -1.7029474 -0.4606952 1.8530965 -3.8816314 -3.7399995 1.6250627 -1.3813977 1.3095849 2.0610929 -3.1978886 0.79597294 4.3101807 1.6876688 -1.5183749 0.6947336 0.42905152 -5.620525 2.4662204 -2.353613 -0.49999362 -0.7483069 -2.5363886 -1.4422855 -1.0654747 -1.2532365 2.5004287 -0.2714898 -2.165523 -0.8897612 0.057479806 1.6276121 2.5249424 1.6507506 2.5088842 0.6911479 1.2817607 0.80509 -1.3685272 0.3249769 1.832538 -0.06546217 -1.718288 -1.6836902 -1.1659505 3.349708 -0.68316567 0.74359196 1.0900679 2.6497765 -0.26398754 0.6428163 1.4586338 -1.7117254 -1.8416574 -0.5481465 -3.3268967 -3.1831307 -0.85405517 -0.90096265 1.2722777 0.52257675 0.9012797 -1.4189727 0.77869517 -1.9421669 1.5289589 -1.1477683 1.2531416 0.16329342 1.3918389 -2.4013805 -1.1671157 -1.0408235 0.24621928 -2.0115848 3.5802584 2.7580702 3.7026792 1.4314547 -2.2171078 1.4571446 1.1671646 -2.8410366 0.25719577 1.7459272 -0.61119676 2.1320045 -1.5552444 -1.6493134 -3.1715813 -0.22071679 0.5471634 0.16628867 1.1344073 -0.81306016 -0.93969625 -2.8962288 0.21025783 -1.8540884 -1.7032905 -2.729947 -0.9227551 2.6986277 0.14566769 2.1430132 -1.5717052 0.39053926 0.8954276 -1.5089812 -2.6705806 -2.6736896 -1.845201 5.774612 -2.5894618 3.0922909 0.78900576 1.4063488 3.4064045 1.6903121 -0.9789322 -5.3988476 -1.0526385 5.0207043 -2.1374507 3.8703053 1.6640031 0.5154637 1.6412554 3.223949 -0.06183254 -4.831418 1.518026 4.6054583 1.4760162 -1.0232745 -2.653839 1.3310105 3.576223 -0.6136878 -1.7151036 0.38555664 3.420693 5.1819687 -0.7765675 -0.73822916 1.8468838 -4.287712 1.3105448 4.5989027 -0.79205716 -8.147772 0.28721684 -1.0770128 -0.5270438 2.7103548 -0.013107955 0.79024446 -5.3968563 0.7820667 -0.72380596 -3.2010252 -2.377791 2.3470764 -2.7719007 4.965985 2.07635 0.022690132 -1.2330688 -1.3162384 -2.5401187 3.6597266 -1.5334327 2.9224398 -1.786642 1.681103 -0.9723732 -0.45439908 0.6164825 3.267746 -1.0253345 -0.41012943 -1.2929456 4.1804156 -1.1569694 -3.3236349 1.4663644 0.15615621 -1.2530153 6.3573213 -1.1372385 -1.4254696 -1.8927722 -3.6669126 0.0538013 1.3950001 -1.4357344 -0.87865317 -1.5404431 1.8635173 -5.1536684 1.9618233 1.2343419 0.96865785 1.2944051 0.6936993 -1.7217562 4.5038123 1.4525115 -0.7814946 5.695896 1.7012494 3.1043475 3.8273032 2.1066117 0.13811198 2.9888859 -1.9542618 -1.9948452 0.91252136 -7.797785 -3.0326133 -1.9116348 -4.9776816 -0.41833907 2.8412864 -3.687615 1.4674257 -2.249666 -0.22589035 3.9981847 0.65647477 -0.8707438 -1.3961797 0.59848195 0.61463034 -0.2736804 2.22809 -0.08084929 1.8363905 -3.917807 -1.6822513 -0.12444578 -0.8360733 -1.7731196 1.9146427 -0.27532622 -0.24603742 2.379928 1.6693168 1.887787 1.9848973 0.34083986 -1.651503 1.5052862 1.5546583 -3.8998098 0.3965393 -3.1050596 -1.0504572 -1.0092909 -4.43074 2.547226 -3.669029 0.16895932 -1.3351452 0.92063713 0.5141643 2.1150231 0.5523696 0.9145107 0.85379446 2.870683 5.1177197 -2.4556718 3.461543 1.1268718 0.0014664084 -1.6563697 -1.788577 -3.968736 -1.5236552 3.0177577 0.66091686 -2.0556474 1.7639662 -0.33867717 1.4608065 -2.6578784 0.29617018 0.25635087 3.4462051 -1.660607 0.3760299 -1.88551 0.025625795 1.0880996 -0.61901414 0.95442975	2-aminobenzimidazole is a member of the class of benzimidazoles that is benzimidazole in which the hydrogen at position 2 is replaced by an amino group. It has a role as a marine xenobiotic metabolite.
9548707	3.7787414 1.7958782 -1.7913163 -2.3451474 -3.4564958 -0.38407198 -3.336433 -1.3106838 -0.9652012 2.573764 1.2836182 -2.1314795 -1.8463112 6.7652965 -0.82023 1.3821161 4.787225 -1.1850647 -3.9374766 3.766627 -5.5525346 -2.2993479 -5.339297 -0.77957326 -5.471902 0.69718266 -0.23182432 9.895113 -0.18718141 -2.453122 3.0175214 2.014827 -2.302702 3.6529307 8.929206 -1.5763184 -0.6481206 1.0415802 -3.3422587 -0.6238344 -3.3948314 1.6038359 5.884959 0.47489527 -1.3068959 -3.2169325 3.036911 -0.8528191 -0.26817724 3.717669 3.9969144 -1.4485908 1.6252637 -1.5065053 0.72739017 3.6201093 1.455305 3.7499437 -1.9480628 -0.10735534 2.7188601 -4.462517 0.8922537 7.1071434 -1.6068639 -0.17233118 1.1999636 2.4844587 2.7978253 -2.5404923 -4.011521 3.5843453 -4.183179 -2.0877972 1.575751 -3.7206137 -1.2862564 6.9005914 2.4374964 3.2554047 -4.0856404 0.1338621 0.45612922 5.5829725 3.1621761 -6.1009398 3.7722974 -4.617363 9.310652 -4.4121327 0.5759516 -2.2938788 -2.233884 1.1885872 -2.4494421 4.879868 -3.172024 1.0687321 -1.0225583 -0.2817114 1.6586164 -5.7940755 -4.8945303 0.56289387 5.0734544 1.7234776 -4.939707 -3.1411474 -4.7839684 5.1098742 -3.064516 -0.75239617 1.8941517 0.009742111 4.227962 -4.862494 0.953984 0.98712134 3.8750317 3.6017778 -0.7464388 2.1850882 -0.9221874 0.85189915 3.236248 -6.4566407 7.261082 2.379326 -2.0768673 4.167134 3.729299 0.80846936 -8.40677 3.0885549 4.9163637 -0.18806468 3.4938033 3.3312407 4.201626 3.7469192 -2.6844392 -0.28656372 -1.5966583 2.1546133 -1.197969 -1.7832841 -3.3391912 5.856472 -3.575848 0.7800128 -3.7036989 -0.17611814 -3.9981735 3.376268 2.4971867 -3.588113 2.2675767 2.2571738 3.5554986 -3.459686 -4.3305125 -0.26102927 -4.366122 -2.773297 -5.9794073 -2.7771273 5.4708443 2.2926548 0.06832355 -1.9940016 -2.41197 2.5963213 0.2469038 0.22261539 -3.415228 -2.7385256 -2.4703104 4.9439397 -2.3362067 -0.33490232 0.083205804 2.8614063 -1.6217229 1.2735128 2.5352073 -1.6117052 0.91271245 0.1582772 0.81942505 2.650264 3.8555682 4.043475 3.2780976 -4.234243 1.4862733 0.29239082 1.0528524 -0.02297844 2.0781631 3.5703762 3.6289315 1.688727 2.8682377 4.639646 1.810721 3.8579173 0.83881676 -0.18582816 -0.8496983 3.2922602 1.7839333 -2.7696059 -2.1834412 -1.0616786 1.085994 3.0686963 1.4861671 -3.1113656 -2.9076288 0.6408303 3.633338 -3.9064264 -0.7665933 -1.419851 0.7626395 -2.6605868 -2.9981368 -0.5597415 -2.3226116 3.6528032 -2.3130608 -2.9373908 3.1656191 -0.06401688 2.3546917 1.2655637 0.78325474 1.758048 0.93021214 -3.2349858 -3.8664377 -1.7932305 -0.9845928 1.1612933 -3.1145556 0.47522753 -0.22925416 2.1675498 -2.035439 -3.57088 2.6209464 0.30654532 1.9256582 3.9620175 -0.62079185 4.147809 3.592054 -2.6978798 -0.2715452 0.72455233 -4.7231903 3.1105793 -4.871151 -0.6430092 -4.3900447 -0.92252684 0.2581128 -1.9822178 4.160726 2.6233304 -1.9841633 -3.2229204 -3.0382662 0.33592135 3.887957 -4.0336275 -1.3712642 -2.5600438 -2.6617234 -4.425432 -6.016502 -2.589811 -0.84570843 2.0965037 -0.4995979 -5.4043202 -6.9876795 -2.4297364 4.9293847 2.163968 0.097756065 -2.0053718 6.7921877 -3.0481112 -2.7803967 -7.7963214 -1.2266644 -2.2414713 -2.0253186 4.0279655	Germacrane is the fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups. It is a terpenoid fundamental parent and a sesquiterpene.
72715788	-12.643038 19.359972 -10.267725 -3.2580676 -0.53757185 -36.56374 -9.588662 2.208513 4.3821335 4.7982244 10.884597 -28.324324 -8.490584 23.267195 10.86998 1.2262288 11.088591 -2.1005962 -49.038246 18.853512 -22.246813 -31.410854 -11.357248 -20.935179 -8.6238165 13.715827 -0.8100932 27.484282 -4.1144485 -16.449564 0.76674443 -15.236418 17.819439 28.588661 20.339602 11.180608 -8.728765 9.390319 -4.7252035 -1.2997968 -15.667049 5.449021 -3.7328851 -16.49382 -6.867023 -13.117633 16.391687 1.7989713 2.594125 32.91147 18.773718 -8.463223 23.734982 12.47789 15.6944 7.6930766 -17.713278 1.5106916 -16.130154 -6.280601 -0.2979 -5.073865 -2.5476587 16.930283 -11.577879 -4.4758224 17.567345 22.263504 -5.4759617 -1.7705653 4.652191 15.554253 -18.165133 -5.7343 -0.821221 -20.665815 -35.050797 33.22427 28.07173 27.03264 0.22444087 -20.8922 -2.7921875 11.969188 6.5479107 -7.9213047 9.320858 -4.095967 34.58655 -11.147692 -6.440621 -16.183723 -3.608131 6.896758 -9.026168 13.777083 9.130985 7.318669 -15.922433 -7.468992 11.811194 -23.801096 -37.82687 -5.6495023 33.581326 3.5987575 -3.0612962 -11.812383 3.4252858 19.151764 -19.336178 -10.6547165 -10.74762 -6.9448657 37.5234 -18.701916 9.651409 -1.2229629 16.774925 27.182991 20.89931 -2.8223052 -30.802418 -9.641599 32.315083 -42.08882 41.90254 21.282328 -15.032344 19.555855 15.630626 -4.9488745 -37.115887 24.068018 49.323532 20.491308 8.49247 -11.044882 29.509674 31.241615 -11.672516 -11.018378 0.143545 20.032 44.530396 -24.075397 -13.384546 23.630741 -33.146782 1.3463056 23.567352 -3.0295634 -55.219696 5.516102 -3.5069354 1.3895849 45.21809 7.8031816 13.93018 -30.03535 -22.528868 5.4520698 -25.319645 -12.39834 19.113855 -14.872456 57.308296 24.015665 -27.10861 -21.520077 -5.6419826 20.18073 27.821804 -12.410055 1.1266549 -14.994336 19.837065 23.185913 -12.1502905 5.658731 -2.0773818 -0.8534055 -31.482092 -16.466188 15.975535 -15.657995 -14.960209 7.6137156 13.273417 2.1088982 27.469938 11.945427 6.366798 4.5708036 -18.137556 3.566342 17.745527 -5.1412888 -2.9034564 -1.0817782 4.625878 -29.644125 17.369707 30.056124 5.2871785 1.741888 -2.073907 -8.269292 12.588535 12.162822 2.7900498 14.117528 1.1590691 -11.82048 13.580399 12.64682 -2.9163451 6.6314664 -3.3171687 -9.994656 16.727654 -35.16115 -18.192457 2.1770253 -29.01435 -20.00586 4.790133 -14.073906 2.4118495 -4.207752 10.255005 26.862713 11.306286 -3.774549 -6.160059 -1.7142987 11.353332 -0.20675738 -8.763542 -9.48268 0.6050834 -17.831327 -16.722559 3.9848287 5.658183 -11.992171 10.355168 -1.9934831 -10.492576 -2.624472 21.952106 24.774397 -6.2088203 14.610843 -9.251209 11.959325 17.935165 -28.131907 -2.9168937 -11.803775 -9.164085 -20.306904 -18.4527 5.2965016 -22.137505 -3.0426538 5.1124597 9.064816 16.776917 10.073727 9.576971 -13.779411 0.06260431 30.11971 38.885 -6.4108453 13.390936 11.168046 1.3496426 -3.8834243 -35.918613 -23.632925 -15.095797 22.894197 29.390396 -24.43325 -6.0616126 -1.4267948 36.450115 3.1367552 7.431493 -10.321479 38.342503 -13.002289 8.495994 -28.388908 11.556736 -7.749853 9.495744 16.258999	Vancomycin(1+) is an organic cation that is the conjugate acid of vancomycin, obtained by deprotonation of the carboxy group and protonation of the two amino functions; major species at pH 7.3. It is a conjugate acid of a vancomycin.
23724633	1.6049507 6.5337653 0.6996464 -5.9925213 0.9648922 -7.670115 -0.4704838 6.5873003 -3.7543845 3.1510208 5.5125422 -10.477363 0.048588246 -0.073649675 -1.9900093 -3.6343887 -1.3023423 2.433038 -11.472991 3.227521 -7.7083635 -6.574511 -3.0759203 -11.213128 -4.3041215 6.9472594 0.94404024 8.035387 -5.2556143 -6.25185 0.050930828 -3.7426448 0.29070595 7.117133 7.035604 6.4222164 -4.0747824 12.297719 -3.173579 6.101537 -4.5373993 -5.2730246 -1.962085 -3.477296 -10.950869 0.65676236 -1.0054258 2.549502 -1.5181608 6.318543 7.568182 2.323752 4.9387126 6.5388966 6.036921 -5.1816745 2.5944524 -0.3761419 -1.3547294 -4.3713613 -0.7758993 -10.859726 4.453021 13.59858 3.1327043 1.2497079 0.755776 -0.7829707 3.4826648 -1.2980616 0.25177413 1.473479 -6.904538 5.6898365 -1.7211244 0.14027603 -3.056767 5.8741865 1.0953655 2.034789 -6.1058984 -3.787681 -0.2655402 5.332366 1.7342701 -2.7378767 5.156415 4.1037893 11.953586 -4.037388 0.79219127 3.504926 4.753393 -0.45393595 0.61108446 1.7367412 3.137005 -1.1308239 4.0883026 5.0874333 6.4647527 4.992332 -6.8469915 -3.3649583 -7.018918 2.5941026 -0.48358685 2.5417309 3.105561 9.332558 -5.934147 1.8543086 -7.4269423 -1.0384125 2.2807045 -1.7160507 -1.4363446 3.2020268 5.4760485 8.253966 9.948851 4.5053935 -10.835905 -0.4479907 2.4130642 -11.312896 8.177868 11.288738 -1.2999113 5.0159907 10.197279 -3.3241053 -5.942631 5.1545606 8.698885 -2.7491035 4.89017 2.299941 15.585048 -0.3412891 -5.6602693 1.2071486 0.1923664 6.126904 11.884455 -15.120923 -4.586145 10.307622 -7.0085216 2.9470108 3.808656 0.12605475 -10.212821 2.8908703 -3.035282 4.194104 8.87694 10.764075 14.0154915 -1.3389771 -9.885174 1.9601929 -7.3965673 -6.459807 5.391323 -1.1658337 9.824743 6.7094936 -5.3694167 5.474644 4.359176 9.739867 1.1382906 -0.35055524 -3.325028 -1.291209 15.314969 6.748173 -9.365585 -11.6122465 0.5251722 -0.3345164 -6.0268955 2.499256 8.63912 4.503632 -0.60997194 0.034458652 5.49857 7.135632 3.9284463 12.364569 -0.9117175 -2.5995426 -0.8159054 2.9812963 2.8212347 5.4616284 2.061136 -0.31635165 -7.3379107 -0.21270213 5.728996 5.023006 3.3096316 -5.383146 0.25384268 0.947807 2.1206536 3.4767535 -1.1562833 -0.49068323 2.500337 -6.7134514 0.9419853 -0.3507615 -7.5611672 -0.04161483 10.328732 -3.3545554 -4.41659 3.4885094 -4.4569683 6.468359 -15.266953 -0.24740717 -5.046446 2.7491484 -6.732531 6.052159 0.48233953 2.8314185 -5.926548 -2.9703498 1.0879725 -1.3156143 10.042975 -0.47655678 -5.294354 -0.42411095 -0.9389285 -1.8066822 2.2024667 -2.1539607 6.2159348 1.2158768 -0.120931685 -3.4647226 -3.43727 4.2189503 6.2961116 -0.25889248 -1.5002052 3.5271566 0.57602113 -1.7301133 5.1190395 -7.4544883 -5.5683618 -1.5209218 1.0985199 -5.78491 -0.1981785 -2.6734257 5.3243217 0.3867909 2.7199416 -6.285501 6.434415 -4.9358945 -2.915141 -1.9485363 1.8479745 -0.45121282 4.8435473 10.328156 -3.9338312 -6.032415 4.5576797 -2.8225088 -3.7753513 -1.62293 -2.8094242 -1.5547794 8.675707 0.6506058 0.86930186 -0.7545066 6.35235 3.1556263 8.040716 -0.79066795 7.1343555 -3.4117906 1.171455 -9.008953 1.8763674 0.5383273 5.977399 6.4114585	(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid is an optically active 9-(phosphonooxy)-10-hydroxy derivative of stearic acid with (9S,10S)-configuration. It is a carboxyalkyl phosphate and a hydroxyalkyl phosphate. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate.
91845897	-6.208565 14.49459 8.739326 -1.5292469 1.3794327 -41.43333 4.935155 -0.8974995 24.961243 9.552349 -0.707932 -10.630559 -19.794384 12.749754 10.739584 -6.454353 11.04969 -18.651062 -48.9993 23.60347 -11.883761 -31.01127 -23.659391 -10.705782 -18.127354 4.358805 5.9602213 12.793834 3.0897758 -12.378868 5.2160397 -4.2293572 6.449117 18.348684 34.792923 0.26755822 -11.170557 21.34466 5.526571 0.38384438 -22.707937 8.517131 -4.0404215 2.4748337 -6.442038 0.36750847 -2.073371 15.629798 -2.5243015 43.891872 15.060618 -6.6561627 21.305555 3.8316107 31.744423 -0.08604843 -8.129665 20.613174 -7.969649 -5.313111 9.420598 -15.285183 2.5119526 11.224989 -13.126898 -0.062459707 9.585314 8.322638 -1.8212552 -15.581334 1.7152246 9.867981 -21.40458 8.796713 -0.21865314 -14.114593 -35.56944 23.092133 -1.6707919 4.6395288 -19.384201 -15.2157345 -11.769787 6.087914 11.911338 -4.8020825 19.163801 5.9522533 16.969229 -6.8534284 -2.3689601 -0.23253424 -0.9665015 7.7814612 -3.8693109 -10.603433 18.012455 6.3664784 -0.25757325 -7.580655 20.331465 -1.425993 -29.018785 -1.2741086 18.581078 8.446455 -2.947517 3.3920403 3.9009175 10.653993 -15.517062 13.141314 8.198398 -4.3818564 30.392612 -20.18417 -9.209765 11.219619 21.24736 17.429523 19.53732 7.3275943 -24.143814 -7.541101 14.288569 -40.324734 33.83015 16.956919 -25.490292 17.014477 0.14066178 9.47074 -26.198923 35.107986 43.927967 9.312627 10.603272 -7.3707914 33.351852 28.513126 -17.645687 -0.4119187 8.243382 9.829578 46.355988 -16.599804 -16.194536 34.18875 -26.63073 4.6983256 18.249876 8.85762 -20.325764 8.478783 0.47480577 11.802924 38.620956 21.449581 41.686172 -8.8389435 -38.726196 1.6311086 -18.874601 -1.4663677 12.596581 -5.7457824 58.240696 15.984989 -23.408527 -0.022510134 16.344833 23.277575 17.786926 -5.0964575 -6.97815 0.8899301 28.037764 27.162558 -6.684415 -4.604804 -22.22605 4.959581 -20.327965 0.8025088 2.2942076 -7.63681 6.3860326 -17.077425 7.7108207 -1.8113198 14.068005 11.015751 5.1312237 14.2113085 1.3680427 15.743444 3.9612546 2.2084382 4.5594597 5.185232 1.8859797 -3.5020192 11.425708 28.220425 11.042177 -2.2930343 -4.560165 1.4482753 -0.88969886 17.008104 4.191374 -5.4453053 -15.729215 -8.313422 -10.774542 17.583439 -5.1821747 0.28181332 10.580919 -12.651197 -4.844297 -1.3403511 -1.8889167 20.419996 -8.819702 -19.94349 -20.053545 7.148768 9.116277 10.908996 -0.15729743 5.3193703 5.2789817 3.1898613 -4.856162 3.1105044 22.335142 -1.9791613 -29.321175 -12.820996 -6.4405737 -2.42311 -0.69912034 -5.683708 17.368052 5.2328544 3.3827918 -14.675881 -5.9395895 -3.8547137 7.4067473 7.025235 -13.575722 11.490438 13.555563 17.052658 0.23249398 -30.66337 -13.5152645 7.639275 -14.529689 -14.393505 5.619472 -2.8474364 4.247305 -8.922037 14.749045 12.315681 21.548641 -4.983002 2.4473577 1.4272331 2.8221166 2.430655 32.120934 29.509981 -3.5055008 -14.319743 15.531144 13.905646 0.68065876 -5.6099315 4.9875264 0.594797 21.074862 -19.098927 -12.116036 -7.8675127 25.612865 7.2238517 11.331383 -12.5690975 36.299896 -3.2651384 9.5520315 -31.733324 -5.3029327 -7.591665 17.971436 8.255964	Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is an amino pentasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl and D-glucopyranose residues joined in sequence by (1->3), (1->3), (1->3) and (1->4) glycosidic bonds. It is an amino pentasaccharide and a member of acetamides. It derives from a beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc.
135398595	3.5405614 12.856421 -1.4006293 0.82296157 3.4417994 -13.958826 -1.5618848 9.188812 8.512582 4.536964 6.187887 -9.218789 -2.6841514 12.344089 2.4983747 -1.5935543 4.2119575 -0.041619346 -20.331503 9.026881 -8.387966 -9.069988 -12.452116 -3.831264 -9.273398 0.52417094 -2.3670497 8.074042 -0.58684814 -6.3595076 0.66838366 2.201552 3.9980502 6.185736 12.457544 1.9610368 1.7127844 6.8220253 0.4327254 -5.729516 -5.0702004 3.8115168 -2.355137 -4.1859407 -8.198237 0.80661434 4.039182 0.7260636 1.5271959 2.6581476 9.47672 -4.4229693 4.8282332 6.2201743 7.533661 -4.0403237 -1.7761493 -2.9823377 -7.564269 -5.8707533 1.6112691 -2.4940033 5.2448072 8.05396 -4.6396914 -0.4638635 0.61844486 3.542859 3.0418437 0.9679747 1.015665 3.0317998 -11.384194 2.5995781 0.21724822 0.7801099 -9.848086 9.162528 4.167321 3.960285 -2.5612233 -6.894201 1.7603806 4.2621846 -3.2248766 -0.64772016 9.468438 2.5474746 7.3505535 -7.451077 -2.8790283 -2.2729378 3.2308137 -0.7448156 -5.085577 1.0053887 7.100799 -2.6132627 2.319087 -1.4733794 3.6231947 1.9790876 -10.489857 -1.078083 4.65942 -1.6468576 3.8021274 -0.9100312 2.470844 9.781768 -8.029654 -2.404314 -1.7269892 -2.0415566 12.290873 -3.2068727 -0.1485105 -0.3648401 9.555086 5.845183 9.186372 -0.59901655 -18.812263 -0.758688 7.5844293 -9.262979 15.935069 6.1437874 -2.249746 9.744921 4.461782 2.7888978 -12.781205 10.137711 18.577242 1.2970494 8.969548 0.17555493 11.65255 11.798387 1.787392 -3.059988 1.4037738 7.9935365 14.06031 -4.9096284 -4.3977885 15.600417 -12.329637 2.170489 10.301804 2.426087 -18.278822 -1.0301753 -3.212397 3.807136 14.038742 9.965505 9.181817 -6.915716 -5.119617 -1.2320411 -16.418596 -2.699487 1.9518756 -8.848528 19.211277 5.092944 -6.100823 -3.5501957 3.7447724 1.6432922 9.807888 -6.147773 0.9342284 -2.6907206 10.133818 2.480976 6.182815 5.0506334 -3.0959067 -0.5205914 -1.4978944 -2.839576 8.940629 -2.9644756 1.0893341 -3.5153036 0.8985411 -5.3132544 10.07937 3.9191713 1.4602851 -2.7980833 -4.404738 5.952341 0.43241164 -4.93664 -4.1908054 -0.7065698 -1.4191142 -5.933954 7.632563 7.7362566 5.5637684 4.3779902 0.8243835 -5.3050117 6.5704546 7.298141 4.4059143 4.279916 -1.6802484 6.575392 0.39582747 6.9656587 2.316363 5.6269655 2.8865757 -2.8989055 -3.7359715 -13.379705 -3.791291 2.8719194 -6.4429636 -8.712088 -3.4773633 -4.1652937 3.0131152 -4.7235556 -0.8497205 5.679746 -0.40936762 1.3139685 -3.4865088 0.15661502 8.9866705 -2.0027626 -0.67338234 -3.9949503 1.6360415 -5.72432 -3.998877 -1.0733495 5.5473814 -1.772159 0.78596556 -3.9414597 0.7595976 -2.0922651 6.0721083 3.7735257 2.8861783 1.4074099 0.6446284 6.9072695 -1.0687035 -13.176964 -3.6686795 -1.2825904 -3.9499426 -3.2903538 -3.448142 2.722229 0.37656683 -3.161854 2.8645186 0.07801364 0.91748655 -0.65896064 1.3960742 5.5252805 4.9342737 -5.494524 12.236633 3.8965583 2.6476996 -8.692949 -0.6805764 1.0614666 3.6720743 -7.093324 -3.2753456 0.44739264 3.2520256 -10.0609865 -0.98805225 -4.441076 3.338614 -4.25398 1.1939511 -5.2652035 9.243902 -4.3409305 0.36247793 -6.4957175 -3.681336 2.5601203 0.9357072 4.1306114	DGDP is a purine 2'-deoxyribonucleoside 5'-diphosphate having guanine as the nucleobase. It has a role as a fundamental metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGDP(3-).
154373	0.38515323 4.105076 1.4690535 -2.510721 -0.594572 -2.4407773 -2.6778502 0.61594933 0.69468194 3.4506457 0.68590593 -3.330421 -2.699069 4.974707 0.10287216 -0.7855694 2.8760328 -0.4816747 -6.017835 3.0762215 -2.0389524 -5.325698 -4.3690195 -4.301941 -2.501124 3.3102002 1.5405504 5.3275285 -0.98840594 -2.3906121 1.0254631 -1.5429668 0.56501234 2.318399 5.1522007 1.5361919 -1.7164017 3.8624933 -1.6482565 0.45836964 -3.1505291 -1.5003856 2.183948 -0.31310403 -1.3597038 0.70603824 1.3184454 1.0839217 0.08636409 5.0714536 1.7446804 -1.4367881 2.5219178 0.72683275 0.92912304 0.6743361 0.5906427 1.4141879 -0.87283105 -1.4358144 -0.25558016 -3.2836483 0.27232093 3.3400497 0.2258951 -1.528662 0.20641331 1.5752915 -1.0922651 -2.3546195 0.46759313 1.7387574 -1.8052124 -0.60635465 0.48630142 -1.9866744 -2.586798 6.4779263 1.3982536 0.5009885 -1.3944265 -2.8264086 0.05294329 0.6291603 1.8510596 0.38823053 2.9177837 0.11728613 5.5341215 -3.373173 -0.4038406 0.1733647 1.6329204 -1.4093668 -0.44397467 0.33571723 0.68874556 1.9369388 -1.0664582 0.18148506 2.1201055 -1.5696092 -5.05616 -0.8544595 1.5325296 1.3398855 -0.031638905 1.4783869 0.9795353 2.314356 -1.9382304 0.4316646 -0.68273234 -3.2402837 4.1686735 -3.7763054 -0.8051668 1.3057538 2.0336554 4.5208554 2.8922107 1.8754463 -4.390044 -0.78023547 1.5006661 -4.817637 4.549201 2.6020527 -2.6565638 3.4650245 2.357009 0.42680722 -4.6328835 2.1903682 7.606681 2.8775904 2.8329668 0.8331923 7.722655 5.314557 -4.2103977 1.1758009 0.43356648 2.496142 4.510385 -4.360475 -3.720636 5.1328335 -3.7694356 2.9644947 2.853881 0.20344819 -5.4938364 0.34173554 -0.9386532 1.15833 6.7518334 4.2346816 6.0788713 -3.101397 -6.212224 1.2796167 -3.2833383 -2.3126497 0.51653564 -0.96864146 7.101363 1.7170033 -2.445777 1.8642122 1.9224207 2.5935543 2.6010222 -1.2127836 -2.1346211 -0.23533386 3.3744743 5.0392804 -1.8845245 0.08831605 -1.0471612 -0.6559137 -4.6917133 -0.1831416 1.3795468 -2.178013 1.5582616 -0.053402156 0.6072683 0.4829865 2.4143841 4.3980317 0.4098569 1.3082652 -0.8088354 3.243633 0.8528918 0.84188116 1.5681406 1.2015103 0.14513913 -2.1112263 2.4642315 4.784126 1.0977669 -0.22763051 0.008358013 -1.0140935 0.743121 2.2540853 1.7107332 1.7247934 0.24030408 -2.5175006 0.1303819 0.51486593 -1.661384 -0.35172772 1.6475838 -2.1009707 0.1609784 -0.6619997 -1.6726952 4.1669903 -3.4805408 -2.817034 -0.73332286 1.0716398 0.27857497 -1.7970989 1.3127143 0.13925804 0.47662508 -1.014174 -0.9985741 -0.68313044 3.3190875 0.5853646 -1.8316274 -1.442826 -1.4875922 -2.5703542 -2.0690398 0.39017338 3.7454278 0.13614112 0.551576 0.7565136 0.42830896 0.08770362 2.9787953 1.4427502 -1.4809688 1.4360462 2.203846 -1.4964477 3.233875 -5.0967555 -2.702 -1.2912588 -2.4919424 -3.8817184 -1.2571799 0.62681913 -0.5052457 -0.16974285 3.005988 -0.25747284 2.9876292 -0.3875845 -1.2483429 1.6868505 -0.021068364 1.5683361 4.3409767 3.3002894 -0.047398865 -2.1075454 0.6914921 -0.9614291 -2.6242604 -0.99543524 -0.46663666 -1.1592791 3.948656 -4.199747 -1.8122443 -0.4047869 4.93509 2.5884104 0.24844258 -0.7091516 6.306183 0.9200144 1.2084707 -5.8943353 2.1225924 -1.0891184 2.6408556 4.1404996	Eucommiol is an alicyclic compound that is cyclopent-3-en-1-ol carrying additional hydroxymethyl substituents at positions 3 and 4 as well as a 2-hydroxyethyl substituent at position 2 (the 1R,2R-diastereomer). It has a role as a sedative and a plant metabolite. It is a tetrol, a primary allylic alcohol and an alicyclic compound.
227613	5.2525873 6.065358 -1.0876265 -2.7500637 -3.7778962 -3.836868 -9.666504 -1.2734241 -1.9398025 4.2802305 8.981048 -7.312009 -0.18772162 10.698302 1.3149159 0.95484436 9.370328 1.8154963 -5.17616 5.7199774 -2.419818 0.6937572 -6.640987 -4.2975607 -4.150409 -1.0950165 -0.51714146 13.159586 -3.3751228 -4.073428 2.8877711 -1.4547241 -0.6961395 5.2943883 5.146563 -0.72627515 1.4657669 4.2009964 -1.5471553 -1.6449513 -4.7764087 3.0481153 8.275279 -3.6121755 0.023342937 -3.8876925 3.5502896 -4.4346566 -1.0948868 0.36569157 6.6650953 -5.051333 1.1061943 1.3774655 -3.0050054 3.4319332 -2.436406 1.5701252 -5.0019965 -1.6216844 4.1505003 -4.034707 -4.287494 12.071546 -0.8444009 -2.517949 -1.3008361 -0.105341576 1.6110165 1.3074814 -3.2492661 -0.45170245 -2.004698 -0.5385362 3.07076 -2.8361464 -1.0614384 12.094199 7.2652326 7.444032 -1.7780714 -4.708215 -0.48307478 7.8301573 2.035969 -7.163666 2.191078 -4.819488 13.623076 -5.086139 1.1283767 -2.2907417 -2.6468744 1.6924546 -2.3400404 7.616231 -3.2371287 0.32519263 -4.7357154 -0.2062607 -0.080721684 -7.9648843 -7.457223 0.16152585 2.5031497 5.0744314 -1.0594511 -9.439849 -3.7477348 7.820337 -1.5384853 -0.08464129 -0.7114201 -1.4360272 11.080954 -4.622393 0.07329719 1.5007885 4.256522 5.221922 0.12751956 1.6685796 -4.3310347 1.575899 8.695365 -10.145149 8.966526 5.131165 1.1742069 6.7352223 2.3982902 0.26699832 -13.912347 5.782052 9.234211 3.5755367 3.1299996 1.9595056 5.7690015 6.3318925 -3.7227082 -0.4916372 2.015886 2.3210506 3.8358362 -5.003237 -6.055076 6.846151 -1.971184 3.1384277 -0.105847776 -0.46277374 -7.985318 1.4819345 1.4228687 0.45502678 2.9500048 3.8037145 6.2632747 -3.8073902 -6.6975975 -1.4276334 -9.033288 -3.3727117 -3.612286 -4.4461603 12.106049 5.0777473 -6.083802 -2.8625906 -0.31365895 2.5260968 4.304634 -0.6542024 0.017011717 -0.77142465 0.5661361 6.6454225 -6.290224 2.423419 1.0347526 2.4735718 -6.485429 -0.28921485 5.86909 -2.850966 -3.8967464 3.852177 -1.4138318 3.1104615 7.5663004 0.5639718 3.525025 -4.245387 -1.1902764 1.3949888 4.9049797 -3.3989482 2.1938696 3.9963422 6.335307 -1.0940293 2.3951495 4.5257 5.4947014 4.50705 4.455283 -1.9396183 2.2396057 6.7292876 0.46616465 -0.50832176 -0.94267267 -2.2323546 4.9915867 0.6040147 0.8374489 -3.1005511 -1.5056049 2.2991965 8.373661 -7.8169317 -4.5765333 -4.227577 -4.453205 -5.295912 0.8194309 -2.883043 0.79304224 2.1539361 1.443341 2.2579975 3.1892567 -1.9948313 2.1156406 4.172392 -1.1265631 1.6039692 -2.2309072 -4.615846 -1.4574221 -5.4738054 -6.0394473 1.2824502 -6.1900105 -2.9026968 2.176867 4.812101 -5.106566 -0.70284426 5.0237384 4.7244573 5.4887533 -1.014394 -2.2469726 3.6518502 2.0093699 -5.086195 0.68709946 -5.8136544 -4.616955 -0.84223855 -6.696692 1.0682466 -6.305497 -2.8452559 -2.8201356 -0.96437806 4.3172407 2.305106 1.3755318 -3.8295398 -1.8052132 9.276078 9.299948 -5.120269 -1.825193 2.0480065 -5.064105 -4.516207 -11.841238 -4.58151 -8.3610325 3.3793323 1.8571584 -4.9015393 -2.1705523 -1.1002879 4.971553 -0.08477783 2.5283263 -0.1577402 12.692688 -1.580015 1.042862 -8.644255 0.016750902 -2.9745324 1.2104399 7.219899	Aspidospermine is an indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1. It derives from a hydride of an aspidospermidine.
256420	-8.02677 1.1441815 -0.61278737 0.07492521 -2.446179 -8.153267 -9.462477 -4.8878794 1.3824477 -0.23364766 14.892934 -13.579365 -0.8734579 24.128569 10.630505 0.03409435 7.071495 -0.2118221 -18.833427 12.240332 -1.0589225 -4.1027927 3.4311914 -5.435959 -4.014274 -1.6514759 -5.1191816 14.0808735 -1.8159742 -1.9839227 6.176077 -2.3610394 6.8814774 8.030597 2.9158885 6.862726 -1.5321227 2.6018941 3.5535862 -5.128298 1.6619942 6.4805703 -6.8668394 -11.871767 8.751631 -11.981368 9.97402 -11.653458 7.686473 7.3742566 8.1474695 -6.7601166 5.316033 7.1847553 1.3729595 4.0991015 -5.645432 -4.633444 -7.759142 -5.177208 -6.3544626 -3.9859028 -7.267885 9.031224 1.7592659 -8.587531 3.2555726 1.2781745 2.4447758 6.742126 3.3229527 -2.7080824 -1.4326882 3.0685618 -3.0549846 -3.238523 -13.218511 18.388792 10.687678 12.773404 -4.198971 -7.412511 -1.3399608 0.5068632 4.3826528 -1.4366426 -6.627806 -7.431811 17.976833 -3.979159 -6.3593416 -5.315663 4.3170033 -0.9837842 6.489562 4.089105 4.9066505 1.0836213 2.7740703 -1.5892128 0.518684 -12.370835 -8.15384 -5.0136814 2.103951 7.19801 1.836522 -13.472619 4.552091 3.4786298 -5.321312 -2.407667 -8.977147 -0.23519926 9.911778 -2.4440534 0.59407324 -0.9114379 3.5756574 3.2066548 8.773412 1.1950951 -2.6457038 -0.3323434 10.562367 -13.57291 10.633976 4.5839477 -11.276573 4.318019 3.899774 2.0226772 -13.153649 5.6019087 14.52662 7.129973 -0.4482376 -0.20857084 4.7112803 11.638 -7.8987594 -3.6497462 -7.490085 3.9484956 12.773913 -10.663006 -2.1343305 0.23276173 -5.7845736 2.3292377 8.457349 -1.7582077 -18.601324 5.8296957 -4.5223546 7.275359 9.145982 0.21969946 4.929105 -10.768934 -10.586547 1.5646106 -3.3556488 -3.0392458 17.004854 -6.269329 12.308452 12.83654 -5.950748 -2.8581712 6.7513037 5.300093 5.6371922 -2.2497048 4.411285 -2.7329862 6.675749 6.2986565 -6.1199465 0.47881043 4.736736 0.072829105 -7.40769 -5.6440268 5.9516997 -5.779774 -9.671982 7.001028 2.7551992 2.9892216 -0.43622604 -3.413013 3.4789698 -1.0852545 -4.6771674 -1.1093507 2.100598 -7.605246 0.4991259 -1.4553665 4.1225157 -3.8940277 3.8862078 4.454536 0.46664813 -0.38614485 -4.3256826 -0.41608638 3.8241293 3.7490582 -5.957421 5.4959326 0.025020853 -1.8720547 4.9842505 2.6174734 -0.028291598 10.7605 0.10930699 -1.1747854 6.4857903 -11.229027 -6.0881443 0.017744094 -8.7838955 -4.33674 12.540588 -3.5398285 2.1746092 -6.186683 5.895103 14.143768 -0.25923535 -5.769979 -0.9040284 1.3511378 -2.5105612 0.40406522 -2.2644641 -2.045748 -0.021149065 -5.9211955 -4.097347 -3.0464206 3.2064042 -0.97012043 7.061713 -1.3354243 -2.9577773 0.22039257 -3.8261979 5.0805964 11.571246 -1.6218723 -4.530212 -2.4427657 0.19988884 -7.9402237 2.927131 -7.1122575 -2.9942646 -7.514146 -6.188628 7.042587 -6.052064 0.25269118 -5.327821 1.7850444 -0.56713223 6.35936 4.9419055 -8.206168 2.1683297 11.533934 13.875118 -2.8692417 8.167242 5.865271 6.8687005 -2.4852586 -15.507789 -8.009442 -14.622605 11.246982 10.491862 -5.306045 7.964075 0.8188665 7.8783693 -0.9319924 1.5611448 1.5367243 12.598722 -6.7486696 4.211634 -4.3035975 -3.6929045 -1.7400346 2.7348433 10.916715	2-(2,4,5-trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone.
33637	-0.92427313 2.3750963 -1.0171773 -1.2872629 -0.1123683 -2.2401347 -3.587439 0.20993668 -1.6151319 1.0819995 3.500866 -2.8712285 0.82314336 5.4388466 2.2228196 -1.1686159 1.5309354 -0.17635855 -4.6531715 2.6856449 -0.5283127 -0.14780591 0.90842867 -1.8569903 -0.17298469 -0.78698295 -1.0456856 3.6166523 -0.23906204 -1.977462 0.6121811 -0.265973 1.2906882 1.7483839 -0.09272992 2.5339212 0.9115663 1.0993292 -0.23658058 -0.60570675 -0.3695855 2.4202752 1.1930487 -2.8801844 -0.34745035 -2.4482026 3.3464403 -2.2823055 0.7546536 1.3860446 2.9313052 -1.1787891 1.0126475 1.2527145 -1.1251684 -0.339008 -0.92351055 -2.8326511 -2.4885044 -0.08126509 -0.9461442 0.044623204 -0.9525434 1.2268947 -0.59461474 -0.128815 -0.92716825 0.38119355 -0.2703543 1.0501227 0.008048147 1.1956184 -0.7081698 0.33458644 -0.398611 -0.49574503 -2.5064764 2.9229555 2.6122425 3.1249468 0.6474706 -1.3932402 0.7793215 0.12796 -0.9555792 -0.9572458 0.022492498 -2.390844 3.535604 -1.1107622 -1.3323421 -2.1443775 0.8157959 0.5481906 1.2378818 1.466965 0.121505104 0.85115933 -1.7073997 -0.35734558 -1.654288 -3.1031919 -2.0674593 -1.1657258 1.3383644 1.2928523 0.31406438 -4.0524983 1.4330399 0.5243494 -1.0508467 -1.7122589 -2.4297435 -1.5376203 2.9129477 -1.3837996 2.3522534 0.83011967 -0.42552963 1.0968161 0.8357109 0.36830696 -1.3674662 -0.50601804 3.265576 -4.1121044 1.9188346 1.1893321 -0.41166666 0.79784787 2.0463982 0.6747101 -3.6437006 0.6804658 2.353507 1.7343285 -0.40466666 -1.0570161 0.6134129 3.0168562 -1.4357281 -0.28428867 -1.8126208 0.922955 4.7177567 -3.463129 -0.54320484 0.5912898 -2.1792305 1.3193996 3.3960125 -2.2335649 -5.980144 1.5160465 -0.7099196 0.88701683 1.188875 -0.19152284 0.6224463 -3.8626983 -1.4291093 -0.5111542 -2.1121788 -0.7676706 2.989507 -1.0191313 3.7660797 3.0965104 -1.4382604 -1.0716876 0.5891266 -0.1683451 2.5577326 -0.2165586 1.8446044 -1.9780537 2.335555 1.4697545 -2.7270496 -0.4487682 3.421102 0.47764587 -1.9693673 -0.64703965 1.6290426 -0.076777995 -3.523731 1.3468617 -0.8979989 0.6226056 1.4404875 -1.303071 -0.027447477 -1.7473435 -2.1003299 -0.9238395 0.6111406 -1.5162681 0.14189833 0.00781703 0.8693078 -2.9205246 0.91276014 1.4580433 0.64629984 0.30114278 -0.3595441 -0.9017127 2.7753742 1.863007 -0.9493348 2.8329222 0.23980491 0.6077279 1.6243178 0.12741596 -0.97518945 2.5302503 0.25239637 -1.6104836 1.701165 -3.4087238 -2.700511 -0.7277797 -3.215149 -0.37593502 3.486707 -0.59892005 0.027058806 -1.8019989 1.6021891 4.861679 0.1974085 -1.3623031 -1.134845 -0.035048768 -1.978535 0.28674018 0.058067545 -0.60772616 0.014502265 -1.678535 -0.95636094 -0.2399307 -0.82910615 -1.3048295 1.314075 -0.24991725 -2.070935 1.3107171 -0.910955 2.6814563 2.5557084 -1.0540736 -1.3361646 -0.08334258 0.49202096 -1.4582217 0.18652314 -2.455766 -1.230012 -0.8006353 -2.6935947 1.7911575 -2.5997517 -0.53229916 -1.7448509 0.30647343 -1.0347437 2.2785976 0.8871224 -1.4750535 0.8743553 2.5426672 3.6211703 -2.7496145 1.9812973 2.7242055 0.9709743 -0.44950303 -3.6065292 -3.1240325 -3.312741 3.3952098 1.6561866 -1.1608553 2.6747167 0.038182825 2.1457012 -0.3623859 0.3621992 1.0388416 3.130423 -2.1603484 0.6847619 -1.87518 -0.42407 0.2979758 -0.19610238 2.582112	2-methylanisole is a monomethoxybenzene that is o-cresol in which phenolic hydroxy group has been converted to the corresponding methyl ether. A 'green' solvent (b.p. 171 ℃) and food flavour ingredient, it is found in mastic oils, virgin olive oils and frankincense. It has a role as a polar aprotic solvent and a flavouring agent. It is a monomethoxybenzene, a volatile organic compound and a member of toluenes. It derives from an o-cresol.
14213975	0.564051 1.0138316 -3.043128 -1.2216924 -8.716977 0.090112925 -3.655302 5.2952185 -0.336685 7.2289376 8.643266 -4.367195 3.191122 15.684759 5.6703863 -3.2089915 17.474863 -1.1982207 -15.767363 1.571854 -5.5276318 -8.112229 -0.6637115 -5.7130275 -5.4956656 -4.491033 0.77439004 15.431918 -4.3829975 -3.9497762 -1.1831863 -0.9240508 4.643273 9.031189 6.1178575 5.753346 5.2854524 2.9969568 -0.6461705 -0.9588933 1.6314025 -0.88582766 2.1778688 -11.016983 0.7962221 -3.3989072 7.5295353 -4.954642 2.4926825 5.563886 6.8814297 -1.1827519 8.530403 6.019652 0.6751247 9.389996 -5.4518557 -3.1949306 -1.6338999 -2.822673 3.6247084 -4.0183325 -2.0409646 8.677518 0.78136396 -1.9023015 5.402287 3.183422 3.8390837 1.2298471 0.8499376 0.4570703 -6.4737496 3.472393 0.45549056 -1.1720177 -7.032043 9.954158 10.437961 6.2460394 -1.3810573 -1.0260777 3.2163608 4.7848344 1.776048 -2.6018016 0.69488484 -3.3942804 9.935145 -3.4016113 -2.5615125 -3.680053 2.9484146 1.0095906 0.88328403 4.0896654 3.1667824 4.1880174 -1.0642046 0.6010077 1.7706109 -7.148655 -4.240463 -1.6564306 1.3832126 4.1959476 -1.1344358 -1.0772175 5.48383 2.9404285 -7.065629 -2.9161508 -7.8293977 -4.854953 -0.2097317 -1.9698166 -3.0499914 -4.539117 5.479321 8.530312 2.833236 -0.046500057 -0.8984696 -3.462037 5.047581 -9.980642 5.2154083 2.893439 -3.9811647 8.363377 2.6082973 -4.8708916 -10.652975 1.0918866 8.710394 3.51418 -2.7058308 0.79079586 6.21706 8.779286 -7.5865793 -4.2070336 -0.49644935 8.397025 9.786284 -10.990585 -4.7437286 3.3585916 -11.538164 -0.802113 1.0100685 -5.820596 -18.146389 8.434742 -0.21677588 -0.51028186 0.032702476 6.1812243 3.6454475 -6.8553195 0.4339874 5.4863057 -2.0678258 -7.1198244 1.3903621 2.1348007 8.90045 9.740757 -4.5754547 -6.132996 0.77149665 7.9056015 1.8151429 -3.794367 1.6889629 -4.778948 6.6110444 2.006528 -1.7388318 5.1747317 6.1126084 -3.9178238 -5.1233907 -2.0179067 4.3996344 -3.6330168 -12.9948 4.505836 2.0127144 1.045681 6.542107 1.1693949 0.22077064 -2.6034002 1.9883069 2.2058816 5.3756113 -6.090779 1.3493775 1.5005245 0.259492 -5.6596055 4.183748 3.2242427 -6.5031853 -0.10356298 -0.67405427 -6.862514 6.2699537 -0.7220617 -0.11620446 9.449475 0.10286366 -2.37885 5.044108 1.044891 -0.3198846 4.0011516 1.8862637 1.7222356 4.3866224 -5.887591 -4.124014 -0.53655577 -10.157529 -1.7286855 5.331906 -2.2661414 4.634094 -2.9282143 5.145804 8.423067 7.1027994 -4.477532 -0.7135981 -0.7859671 1.0889916 -0.8881793 -0.5059777 -8.361266 1.9977465 -2.2957404 -1.6418221 -3.5995955 -0.4927255 1.9315917 3.6071208 -0.0108376 -6.2128177 1.2997196 1.8624114 9.52274 6.2573333 0.7781847 -3.3786898 -0.91250575 5.462489 -6.2788157 1.1994774 -4.861727 -1.9738681 0.3352891 -7.734059 -1.2809589 -9.115973 0.1546514 3.3758552 0.507315 4.2146254 3.6760244 3.0101743 -5.115445 0.3626119 11.234912 7.374043 -6.0123057 2.4694102 12.603889 1.7277529 -4.5124855 -18.421381 -4.3541822 -12.37286 6.5876303 4.59331 -4.539591 -5.184357 -1.8398368 10.259998 5.9307184 4.814384 3.0729527 13.547795 -1.7156932 -0.6849241 -6.359724 3.5522258 4.7483745 0.48794013 2.892451	Kinocoumarin is a member of the class of coumarins that is 2H,8H-pyrano[3,2-g]chromen-2-one substituted by geminal methyl groups at position 8, a hydroxy group at position 5, and a 2-methylbut-3-en-2-yl group at positions 7 and 10. It has a role as a plant metabolite. It is a member of coumarins, a member of phenols and an organic heterotricyclic compound.
25201337	-0.393807 4.356079 -2.6634097 -5.5936112 -1.3933635 -7.683265 -4.565628 4.152489 -1.0120955 1.1025789 8.402246 -11.010018 1.3807654 8.187188 3.9437253 -2.8206606 5.0290785 2.6518917 -11.893645 1.863188 -3.579452 -8.980884 2.0069666 -7.9603333 1.4117571 0.61328125 0.25963253 8.9925785 -4.209352 -5.940785 -2.050374 -2.8257732 3.3072503 5.2392683 1.5819817 6.6355486 -2.0104046 4.6465774 1.1582744 1.5444375 -1.3015285 -2.8784282 -1.346473 -9.437475 0.48763138 -0.04157889 6.813087 -2.8777456 1.1263247 6.0812764 7.301601 0.5124598 3.6856053 7.9087224 -1.2610747 0.7731887 -6.293812 -6.3205833 -1.9688824 -1.4258671 -3.8854856 -3.7554398 -3.1312513 1.1789469 -1.0006437 0.08707228 3.532708 4.624856 -2.8532946 6.778781 5.400084 -1.5036143 -2.2252948 -0.9013943 -3.7911413 -5.9482036 -7.182543 10.2090645 11.345227 10.098905 -0.5432309 -6.2271028 -1.0128461 2.8323183 1.628286 -0.93148446 -0.5716745 -1.6389401 10.79627 -4.884786 -1.0974718 -1.9237981 -1.2451745 -0.9231619 0.37680477 3.417502 3.8802617 0.102374636 -3.8367195 2.6603963 1.00787 -7.7061186 -9.827612 -2.6699402 3.276534 -0.12207151 -0.16045876 -2.3955507 1.7636247 0.6228656 -4.6097116 -1.7379129 -3.71466 -0.7555131 7.2663465 -2.1148505 1.1989512 -1.8033975 4.5913315 9.505061 8.510725 -1.1783762 -6.8267655 -3.0603545 8.324945 -7.668231 7.598527 7.2585278 -1.9492247 2.8966272 6.5284047 -1.2620164 -10.423006 0.42855865 12.799872 6.6911507 0.37620872 -3.6687868 8.448214 9.537124 -5.413735 -2.1724672 -6.1511083 5.200348 10.219323 -9.37811 -4.7793093 2.5976944 -6.860877 1.2615985 8.917246 -2.3398936 -17.84061 2.8963614 -3.095169 0.89078236 9.046465 3.1093585 -0.36968163 -6.9654384 -4.591361 1.9862758 -3.1742966 -3.5171309 10.04973 -5.8042493 10.302905 5.5385394 -4.3741755 -3.6993425 -0.24965647 3.2896173 5.9644995 -3.0831857 -0.6412287 -1.58998 7.437583 2.559179 -3.0503862 1.4838068 4.6390553 -2.645463 -9.761379 -4.41593 2.5795732 -2.3248844 -7.9236383 7.2973247 0.47028232 2.8050282 2.8864236 4.9509983 0.99362534 1.3532759 -9.197762 -2.7564187 5.3139215 -2.400257 -1.0357631 -1.0874903 -0.8989869 -9.749347 2.2322369 4.3209367 -1.2669495 -0.21916497 0.1239477 -3.5597787 5.2630935 1.9521391 -1.7306415 8.992008 2.4868097 -0.90765154 5.1873474 -1.4199216 -1.3779998 3.51994 2.0041938 -2.2540314 0.8139196 -4.893332 -6.091527 0.8966017 -10.094519 -0.23015316 6.9947147 -5.1939173 1.0483166 -6.6394086 4.8938236 9.102663 2.534766 -4.253307 -2.2431328 -0.6762188 -0.19740899 -0.5339718 2.9310868 -2.7705948 -0.36700612 -7.7786703 -6.5594068 0.1182114 2.816946 -4.228966 5.445804 0.7560692 -2.2360144 1.1800492 4.2710614 5.5437427 2.9036987 0.42536262 -3.0954182 -2.7941215 4.9928493 -5.2167044 1.5546812 -8.431266 2.8373032 -9.923077 -5.1586566 2.8015966 -4.174315 2.0484254 1.8642898 0.6082823 2.245652 2.278625 2.8473465 -2.3682957 2.7228909 13.481874 8.949115 1.0743 4.4553456 3.0225964 3.034802 -3.0800323 -11.2126875 -6.4314156 -5.2690935 5.9282703 8.940848 -5.2791386 3.0292847 -0.47946236 8.43748 2.7850401 2.88954 2.4438708 7.066715 -2.86878 3.839871 -7.531788 6.0790567 -0.30843985 3.5729153 7.496612	Norsolorinate(2-) is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid. It is a conjugate base of a norsolorinate(1-).
11584214	1.2147505 8.295946 -2.3625326 -2.22772 -1.6059815 -13.495359 -5.6694436 2.0729768 5.303393 3.202959 6.547135 -8.125587 -2.1451862 16.67496 6.5744805 -2.8558075 9.801258 -3.0797415 -20.899305 8.310279 -3.472955 -11.2179785 -6.521479 -6.8028874 -6.574879 0.23154879 1.2807996 14.9371195 -1.4280527 -4.5897512 3.7059448 -2.6483107 6.407166 9.269397 10.734136 2.117239 0.23074105 6.70573 0.8298602 -4.574098 -5.3042827 6.354232 1.0483692 -7.5855126 0.5795323 -7.642543 7.6391683 -3.7214508 3.3241284 12.731928 9.393757 -4.4737067 8.571034 4.867225 6.577789 2.112153 -7.33338 -1.7086844 -5.4089804 -1.4751942 1.9331323 -5.5282087 -4.8822947 8.808357 -3.756927 -1.8254118 3.6066375 6.3918924 1.2003977 -1.0041547 1.2140034 1.2944366 -5.596691 2.1977496 0.64965236 -5.795002 -14.428179 14.020657 6.988936 7.1666183 -3.7928178 -5.96978 -0.0827131 1.1419215 1.3904551 -4.2460003 1.9273796 -5.0915136 11.971542 -5.4197717 -2.9867423 -3.6976044 0.20968707 1.8185769 -1.3479178 -0.25542942 6.415888 3.460813 -2.066543 -3.7528143 3.6180282 -10.70808 -13.076551 -1.9762495 7.4206424 6.4668646 -0.15042625 -6.702659 3.03794 0.5159602 -4.8200736 1.5853114 -1.675204 -4.0577435 12.927356 -8.67983 -0.5399035 0.19578758 7.7997055 9.0893135 6.603441 2.485509 -7.722901 -4.3884287 10.835383 -18.622242 15.400035 4.225255 -8.594299 8.643611 3.133782 3.9831781 -14.026928 9.320476 19.024248 5.7914953 1.3296438 -1.3176665 8.435116 14.939965 -5.4857006 -2.1758902 -1.7555447 6.861532 16.377033 -9.6990185 -4.3606486 8.788032 -13.166426 1.7839968 9.216351 -1.4752717 -19.193727 4.5724077 -1.5854406 1.3225691 12.588038 6.1874824 8.477135 -11.264742 -13.518432 1.6660204 -4.3341446 -5.800876 6.956299 -2.757548 21.817791 12.710751 -10.129868 -5.3322806 1.9697888 7.0066876 9.051584 -0.4622539 -3.2795813 -2.2019274 7.711708 8.703591 -3.145489 3.0999544 -0.81154114 1.0993855 -12.819804 -3.9123483 2.4137082 -3.6537519 -4.560496 -2.1223822 3.5107021 0.17548932 6.0134926 1.7524539 0.8547699 2.4309711 -3.8407545 0.20314445 3.9175282 -4.3051786 1.5846763 2.484076 1.3673227 -7.9500475 4.1483045 11.986698 3.060844 -0.8076256 -1.7236108 -2.5582647 6.6668224 6.0104 -1.428081 2.2893736 -2.9627147 -5.989269 -0.9090431 6.109059 1.5437449 2.8865256 2.834514 -5.423932 1.9432261 -10.344876 -7.168797 4.02313 -7.492412 -6.3386936 1.170491 -1.906866 4.9256687 -0.72426707 7.566573 8.994491 4.619898 -0.48744994 -2.408885 0.88378894 2.3529537 -0.3214784 -5.7625203 -6.1446986 -1.6682703 -7.760713 -7.0865784 -1.210343 3.8653886 -1.05715 4.304583 -2.5485559 -4.8544545 -2.7126784 3.3883178 8.272002 0.8834878 1.2888749 0.25877553 4.4081507 4.382142 -12.057465 -3.4693751 -3.51587 -5.7122645 -6.5703096 -2.7238455 1.9230971 -7.784714 -0.3704369 0.7675966 2.1545737 4.9659095 4.6557875 3.26927 -3.7254136 4.4435625 7.748783 14.646255 1.1716197 5.2897224 2.7313004 2.886704 2.2954073 -13.014009 -6.586208 -6.5506005 9.026182 8.026308 -9.728005 -2.1115584 -3.6415594 12.37311 0.94127584 3.2635047 -1.014592 16.739017 -2.4682188 2.734621 -14.300395 2.289464 -3.371842 2.2055635 7.4026165	Abacopterin B is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 3-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a beta-D-glucose.
442333	-2.552757 7.060581 -5.2274647 -1.8585032 -1.0363544 -14.508091 -13.866743 -0.99143827 -3.0149477 2.084763 12.952924 -15.307198 -0.9175916 26.261831 10.487269 2.0665348 11.592202 3.4443572 -15.714224 12.948836 -7.493176 -3.2144473 -3.2302256 -10.312872 -0.70468456 1.6130497 -5.3679385 23.044247 -3.398795 -2.8027532 5.2598686 -4.827634 10.502435 9.9800825 3.6611357 3.796904 2.5298038 2.6773925 -1.4137245 -6.176208 -4.17712 5.1190734 2.6542418 -10.292131 6.570435 -12.195306 14.904307 -13.184671 5.6511602 6.6010714 8.141823 -7.0757585 7.764897 4.6412807 -2.914785 5.091389 -11.221331 -4.1045375 -9.27016 -4.3627896 -3.8359752 -2.6594367 -9.335433 8.493807 1.7015135 -6.832828 -0.041346587 2.994742 -2.5342596 6.1967797 2.4280941 1.0020862 1.7155795 -1.1690754 1.2527074 -7.4808435 -13.567032 20.815638 18.175766 13.3884735 0.99063593 -7.934666 -1.6943829 4.334059 3.5117464 -7.0204954 -1.9233646 -12.4732 24.572477 -10.56433 -2.8692672 -10.685003 -1.4122348 -1.1946988 1.083623 9.09886 -2.239435 2.493824 -6.630751 -0.99312925 0.34293833 -18.801224 -14.608026 -2.9498217 9.566956 7.049352 -1.4158086 -13.145011 1.7763946 6.6460004 -5.051088 -4.642955 -4.8393207 -4.034877 19.316444 -9.446008 3.3872504 1.0744544 8.293516 10.494316 5.0386 1.0779474 -5.2575493 2.6752245 18.673498 -18.520412 15.25556 10.731312 -8.774447 7.988948 5.2628455 2.16338 -20.05919 4.8006253 19.130367 10.823046 1.2762024 -1.71105 3.3363974 14.055183 -7.2715936 -2.3420773 -0.7571033 7.2577806 13.522317 -8.97494 -6.636541 4.79918 -11.584664 4.7907763 10.76404 -7.452295 -23.91626 4.070169 -5.6221104 1.4978182 9.326696 -0.5832125 2.4652727 -13.066272 -9.506351 0.6110894 -9.585791 -6.684225 9.390166 -8.411678 18.500761 11.635948 -5.6462836 -9.100794 -1.7590271 3.934851 10.984157 -3.7464612 3.218348 -3.6785338 1.5399394 8.111842 -9.447694 6.5292835 9.284674 0.63534683 -12.518379 -8.162573 9.89836 -7.2848387 -10.46355 5.423553 -1.3203115 6.591258 8.388866 -5.617469 3.6461725 -1.0681293 -10.391026 -0.25177932 6.1157584 -6.884741 0.51139325 2.225006 12.973716 -13.465481 6.7413063 3.6096036 5.9524817 3.6138718 -2.080111 -4.583483 5.2110453 5.6738167 -2.8141708 8.4475355 1.5513896 -1.9220542 8.35502 5.214887 2.033298 3.5281925 -6.0187263 -3.7075734 14.548255 -18.446426 -9.723674 -5.6431136 -10.125548 -6.1353025 9.064163 -9.658738 1.3558935 -4.9579306 8.379068 12.592113 8.054268 -4.1055226 -1.180234 2.0039196 -5.179896 3.6196306 -2.580435 -4.4993415 -1.9995509 -16.459856 -11.575869 1.083821 -2.3450966 -3.078541 7.601346 1.7533773 -6.214866 -0.28225625 2.4959445 15.689162 12.439328 1.2856883 -7.8977156 0.27694762 7.4060044 -10.626338 1.006108 -12.41761 -5.4628425 -7.165988 -10.613884 4.4435663 -18.328638 -2.756998 -4.7798505 2.3738234 3.9041476 10.377358 4.7848606 -10.890662 -0.37682068 20.30712 18.39401 -10.573936 6.513528 9.091859 -3.2042196 -5.749876 -25.407688 -10.45413 -15.699223 14.314011 9.211133 -12.056605 3.570737 -0.2771383 13.187977 1.0806044 0.44834208 0.070379585 18.398151 -7.052209 4.0736294 -10.922 2.0596411 -4.0804534 3.954072 11.699724	Oxyacanthine is a macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position. It is a macrocycle, a member of isoquinolines, a tertiary amino compound, a member of phenols and a bisbenzylisoquinoline alkaloid. It derives from a hydride of an oxyacanthan.
52928818	5.062575 10.544449 3.4692805 -10.843953 3.6678042 -10.594936 -4.1456475 10.941234 -6.962163 5.7735076 10.844493 -13.087955 2.0850656 -5.2274117 -3.4775386 -6.8511643 -1.1762092 9.83325 -16.968407 0.5243926 -9.977737 -6.3243203 -0.6415946 -19.938902 -5.6881356 11.183115 -0.15719318 13.718381 -10.344747 -9.27444 1.3764876 -7.484653 -1.9600146 9.626641 12.012522 9.152431 -7.582734 23.430923 -2.9038289 10.576871 -6.108444 -12.170546 -2.391479 -6.778961 -18.195496 -0.77442527 -3.15805 5.705045 -1.5791242 10.349155 13.895695 6.0362973 9.345618 9.702381 10.085809 -12.115554 2.646007 -3.2047 -1.7159911 -5.9111223 -3.1163106 -18.404718 3.5093713 22.398731 8.92493 1.9910463 -0.7541888 -2.9207077 8.705671 -1.2137878 -1.1327039 -1.0050025 -10.389359 11.234683 -3.3834717 0.8347307 -4.4660153 10.727617 2.0644112 3.7277708 -10.533731 -3.8948548 -0.37633607 10.389817 2.9430678 -0.24812391 8.456118 7.0109644 20.864807 -10.87786 3.9168012 9.976491 9.64932 -1.7845777 0.06321727 -1.4954476 7.080994 -2.1687224 11.29842 11.430965 10.820523 8.605713 -9.430704 -1.7951703 -16.301117 6.6788282 4.070973 0.64900726 5.7666826 16.805231 -7.82171 7.4112506 -13.225805 -1.8931854 3.364374 -0.038694136 -3.3104134 5.151353 10.508731 13.854378 19.432663 5.7812696 -15.010217 -1.6013324 7.0677137 -24.246613 14.145933 18.932913 3.6156301 12.377198 19.086643 -9.784321 -8.38841 9.743621 14.8135605 -3.413577 9.260194 5.90251 23.389864 1.4131658 -10.87556 1.4905044 -1.1522356 8.009276 20.423391 -26.066252 -8.093144 20.254328 -14.674164 3.96514 7.9153357 1.2664084 -13.080595 3.7844658 -9.344793 7.7016068 12.762545 19.718697 26.468895 -2.7876132 -18.039265 3.2054005 -12.431497 -12.343221 12.266029 0.093053386 13.833788 15.127139 -10.475518 11.813072 9.562594 15.818118 -1.4362552 1.3389416 -5.056148 -2.1670868 24.95055 9.032042 -18.600634 -20.593313 1.9204614 1.8606502 -8.636544 2.7195723 12.682006 7.8169374 -2.0689523 1.4156795 8.543039 13.420765 4.3836827 22.768658 -2.593528 -1.6021404 -1.5805279 1.95093 3.6476018 11.557573 5.777186 2.393876 -14.463998 -2.8115234 7.7519403 7.8795853 4.0176005 -10.599624 1.7918648 1.8272812 0.8717229 4.8275785 -7.2313347 -2.2231078 8.144706 -14.675263 -0.16397625 -0.23125742 -12.002494 -1.7044156 18.141397 -4.8281703 -7.3870525 8.971131 -9.689483 9.551193 -29.919073 2.425557 -8.927526 1.9599333 -11.478748 10.744619 1.6584604 5.288514 -10.504227 -8.719013 1.0278816 1.6208318 21.220057 -0.30595112 -8.210578 1.2962157 -0.8422548 -3.8353162 5.751471 -4.8251705 7.021952 4.0898857 3.5653198 -4.540967 -4.9470215 11.458036 9.959229 -1.9555 -2.6984668 1.2535596 2.783966 -3.5805323 9.062997 -14.66145 -10.690853 -5.931367 2.8842938 -9.93186 0.1631327 -7.7930655 11.596362 -1.8070443 0.663627 -11.2117815 11.9205265 -7.0225816 -8.415726 -5.1327205 4.829889 1.9559053 4.123472 20.665243 -8.151562 -11.628084 11.862857 -5.7816505 -6.274739 -3.6748161 -6.872978 -4.138457 14.426133 5.211285 4.477756 -4.185319 10.247438 7.2867603 14.950779 2.5304644 11.258457 -1.5036306 6.9938865 -12.992818 7.336803 -0.32183623 8.138684 10.559827	1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-).
135413494	0.4388077 7.4439034 -4.9333353 -0.920957 -1.0038483 -2.4461195 -8.595791 -0.29853415 -0.69376653 -1.9102079 4.089239 -5.0937276 -1.0631753 7.756408 0.013008371 1.9285424 4.4693437 3.0335777 -6.7636995 3.7976272 -3.4079149 0.28019974 -0.91605914 -3.3072982 -1.6230873 -0.81808126 -2.1227102 5.1533666 -0.5549601 -1.3663807 -0.5302032 -2.338183 5.636516 5.803901 1.1562266 3.4619842 1.8166187 0.2602813 -0.87088835 -2.3732307 -1.527991 -1.3922958 0.7311634 -4.1197186 -1.1294577 -2.1224751 4.391157 -4.578652 -0.3492453 -0.3401193 3.4438968 -1.6418172 3.7167363 2.181409 -1.0896652 2.0505695 -2.612836 -3.3186407 -5.267769 -1.1041565 0.33527586 1.039088 -1.2377172 3.901253 -1.2059567 -0.3474175 0.5953867 6.028626 -2.7413275 2.4352531 0.85149777 3.215021 -0.052516997 -3.280879 0.77944106 -2.646472 -0.6305101 5.7053213 9.362539 7.299895 2.177305 -4.066903 0.73319703 3.4700167 -0.8712373 -2.3233123 0.83140826 0.1800144 7.5755982 -3.8280222 -1.0506858 -3.207814 -0.076195076 0.27402633 -3.3431087 5.6435575 -3.1587625 0.4533363 -4.402932 0.8310751 0.91373605 -4.7993927 -6.501802 -1.8419155 4.396357 0.22279696 1.4968748 -1.1362019 -1.4320468 3.1688302 -1.1800861 -3.6405637 -1.5530075 -2.5731227 6.356004 -3.0163608 1.4037309 0.5210201 1.2444714 3.271022 1.3736805 -3.797195 -6.403964 -1.0131568 4.679645 -3.0741024 6.259019 2.0608773 1.0491602 3.3159337 2.7573237 -2.4766662 -6.9332 3.038785 8.420633 2.3963022 2.3906415 -0.26267728 2.1377406 4.8020897 0.040637422 -1.7008392 0.8209719 2.123956 3.3254156 -2.6489532 -3.8673296 5.211148 -4.013427 -0.3385827 4.0915627 -0.99688554 -8.204456 -0.9407587 -1.027472 -1.82035 5.776445 -0.041483343 -1.9709299 -3.9273274 0.25636947 -0.009902522 -7.420637 -1.6039398 1.2146235 -5.21024 8.539006 3.076735 -2.353917 -3.3780968 -4.1592965 -1.2316905 6.5692987 -3.547415 2.8298857 -2.5887184 0.43089825 -0.13040534 -1.5944022 3.6946654 2.9481928 -0.29889977 -3.4015844 -4.1088777 4.6249514 -2.3434105 -4.454317 4.7668786 0.5655035 0.26489902 8.456041 1.8282663 0.27155882 -1.9804789 -5.0009 -0.06730815 2.3372893 -4.6817236 -1.1284436 -1.1525018 4.2114725 -7.0064425 2.276497 1.5926945 2.1801128 3.2030067 0.609287 -3.4005632 4.095851 1.7642958 -1.1939129 7.0621743 4.6141367 2.0614629 4.98584 0.5679139 0.57879555 -0.21956354 -4.2991743 0.32609582 5.5890727 -11.214254 -2.8405628 -3.4240077 -4.2729454 -2.5587497 4.8450837 -8.798425 1.9638188 -4.0742335 1.9166229 4.5651813 3.320779 -0.67164874 0.6751144 1.5061555 0.613456 1.5893657 0.95258665 2.1188655 0.66709316 -8.551378 -4.1510844 2.2766645 -3.1306174 -2.9422493 4.622485 3.2135262 -2.4097645 0.072379276 4.384659 4.073189 3.1426828 -1.091131 -4.077987 -0.98935115 4.170166 -2.5448568 1.7301933 -4.9456234 -0.54779863 -1.5897964 -4.563278 3.723442 -6.8841596 -1.8169966 -1.8152272 0.61032987 1.033579 3.2704437 2.250982 -2.2612133 -0.109738484 6.617657 6.9998775 -5.2411385 2.2581823 3.7994862 -4.458524 -3.128864 -8.242705 -4.705218 -3.7862697 3.8175042 1.6457552 -1.8439906 0.2734425 0.36925668 1.5130956 -2.9925683 -0.07737191 1.584015 4.9523406 -4.750638 3.5354283 -1.318713 2.8535295 1.1950574 -0.27160603 1.3578916	Anagrelide hydrochloride is the hydrochloride salt of anagrelide. It has a role as an antifibrinolytic drug and a platelet aggregation inhibitor. It contains an anagrelide.
25273632	-4.473821 7.7057214 -3.5805323 -5.193427 4.1742496 -7.6783266 -15.449118 2.252763 -3.1862462 -2.383196 8.897147 -7.4902177 -0.09988788 7.9277725 2.2941754 1.9872377 0.7041596 2.0672963 -15.450482 5.7906775 -9.175653 -2.3140504 -0.26581925 -8.587503 -0.559441 1.0790007 -4.0521827 10.468046 -0.8622422 -5.7997684 -2.2060492 -4.7643585 8.308287 4.9170856 -1.2335937 7.5632806 6.6853514 1.0047686 -0.035243258 -2.4554155 -5.8089476 -3.0722902 4.3035483 -7.1423616 -4.670175 -4.832559 9.667928 -9.0217285 -1.6504196 3.1487317 7.3028946 1.202577 10.03571 3.1119366 1.0622138 2.5722523 -5.4995055 -5.604634 -7.6972127 -0.7020153 -2.242393 -0.85146 2.4599817 7.0891943 -1.6037009 2.1565087 0.7894318 2.4385586 -0.8130428 4.54995 1.1492528 7.9686003 0.24306464 -0.7832374 -4.6723366 1.4872068 -1.487088 7.4378066 9.781746 9.489484 3.317903 -2.7847233 3.4353569 -2.5793378 -3.553793 -2.2733176 2.9855375 2.83876 12.885849 -1.3723516 -2.4298062 -9.167287 2.669719 2.670016 -0.11361985 5.0212274 -5.740566 3.7231538 -8.246302 0.7938629 0.9453835 -1.7731831 -8.734902 -5.553198 2.4420142 0.622435 1.0526998 -2.054641 -0.02268406 4.880318 -2.2179277 -11.190094 -5.7748027 -5.0408535 6.0807853 -4.778697 4.488489 4.327317 -0.16875157 5.233933 4.0145326 -7.076353 -7.9400425 -0.59991467 6.333034 -6.1641665 7.54328 5.575607 2.9390604 1.5709522 5.447334 -1.3856919 -10.805035 7.605975 10.59757 5.5177 -1.9974362 -2.7602038 5.469742 3.656711 1.2450008 1.5486938 1.2320007 -0.1514317 8.676341 -15.036115 -3.0208106 6.311904 -10.138864 1.0884873 10.214351 -3.675826 -10.899727 0.4838006 1.678835 0.6617255 8.743042 0.81919795 -1.5046675 -8.061881 0.65378225 -2.0131633 -9.0793915 -6.0388513 1.7234541 -7.3300066 17.820086 4.50105 -3.936684 -1.0720879 -3.0365741 -3.3063664 10.243301 -4.0200353 4.5494666 -8.116378 4.3127055 -6.531569 -6.515795 -0.53750443 7.1917596 1.0342592 -5.3947363 -4.359713 9.843484 1.7399738 -7.937463 4.6278176 -3.6708496 -1.3635248 14.186415 0.4160473 -1.7669673 -3.9270504 -5.16844 -3.723879 1.4240818 -6.194213 -2.8596303 -3.7872634 5.087163 -11.4813595 4.1246033 1.4531751 1.8033074 3.3358736 -1.337121 -3.1684449 7.789181 0.6667644 -4.684399 8.764653 6.097996 3.92954 3.8932908 1.274502 -4.0056715 1.8283439 -3.3978143 -0.96461505 7.4927144 -15.803305 -8.06112 -3.4272473 -7.0146523 1.360125 5.585387 -10.688169 3.8698046 -5.38943 5.062308 10.69997 4.7071896 -0.37435347 -1.8470693 0.70057476 2.2976253 2.6989253 -2.1246052 5.4915824 0.33758065 -8.339913 -3.6966286 3.8873723 -1.4943472 -2.1828635 7.6291327 1.234537 -8.162207 -0.54692876 3.6562924 6.2668 6.802067 -4.837478 -6.9352074 -2.8516526 4.748327 -3.1708686 -0.14988357 -6.010038 0.38536012 1.584656 -3.859121 6.412447 -6.874515 -3.0319123 -3.8043215 0.4467019 0.9044717 5.5567746 2.5630748 -5.2627516 2.214751 8.843876 17.19828 -6.740922 3.6151617 5.3056355 -6.030554 0.72737145 -8.427773 -9.323728 -6.038488 7.4280825 3.0928085 1.4809977 4.430941 -4.508823 2.1330612 -3.3532069 2.3687797 7.4816823 4.2496004 -9.0090065 7.102725 -0.14433694 1.6013831 5.196571 -0.86144876 1.6945235	(S)-isoconazole is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of isoconazole. It is a conjugate base of a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole.
24889972	-1.5911273 5.4002237 -0.8968874 -8.997187 2.4709475 -12.013475 -2.2277384 6.174365 -5.9442167 1.5477821 4.8896823 -10.220473 0.5877451 -0.66705877 -1.2484447 -3.8436804 -0.5902287 0.2956324 -11.481371 5.369525 -8.7091255 -7.391114 -2.7605166 -10.553008 -1.1413244 2.7646837 3.1303635 5.492136 -5.495917 -7.7676144 -0.24018724 -4.3671823 2.6359515 6.5815043 1.8747295 6.218093 -1.4599725 6.512368 0.65455973 9.578127 -3.9615514 -0.039972953 -0.7941073 -1.9000585 -11.020619 -1.050704 1.776882 2.7494478 -3.4004507 8.430605 6.6002216 4.184464 1.0406269 5.7711453 3.6721735 -1.5017864 2.5702913 -0.86464804 -0.9544518 -3.269852 -2.6101701 -4.596056 7.43304 5.364167 -5.72601 5.1305695 4.1052117 2.36374 -0.6286595 3.027535 1.9654176 5.7243714 -6.6832776 2.315045 -5.0394483 -1.4035602 -5.309482 2.403959 3.2563581 8.295392 -8.161303 -6.4530144 -2.0084193 5.6311507 5.0541306 -4.49307 1.0285711 4.7999268 8.582681 -0.81686765 -0.8941081 -1.183607 -1.8306987 4.6067424 -0.8836105 0.799691 0.7722716 -1.8325378 -6.628086 3.1359215 2.8623533 1.9571824 -6.577501 -6.117723 1.161201 -2.3506935 -2.2015786 -0.712641 0.4813381 5.842783 -7.4074626 -4.939559 -7.8244867 0.49193195 3.7071743 -4.4036093 4.835474 4.9222174 3.2936053 7.940449 3.4446352 0.024254736 -8.815788 -1.9457233 6.334215 -8.72588 9.843184 13.307913 -1.2751216 2.223426 12.037449 1.0261801 -7.5340886 6.616776 8.862255 -0.8843129 -3.5480137 -2.326344 14.238877 0.09696983 -2.2278044 -2.0293977 2.3945565 8.056649 13.987572 -13.4048 -3.554543 7.1556697 -9.542388 1.8306698 7.5800233 -2.6787934 -8.568835 3.2232254 -3.4254034 2.8235822 10.452841 5.3369045 7.598333 -5.0824833 -9.949325 0.022719204 -4.654043 -7.783582 4.954435 -7.839626 16.02874 5.072834 -4.6478353 -0.58675826 -1.4950231 5.3366375 5.3886013 0.1633086 0.4770289 -4.171608 15.610733 7.6544027 -13.454764 -12.485792 8.976442 -3.541124 -8.651742 1.8067697 8.992477 4.893462 -5.0107036 0.64197123 4.247165 6.239031 11.489072 6.876452 2.2327094 -5.5624056 -5.846677 2.1640494 3.7824502 4.103614 2.1979425 -3.4322982 -6.9864516 -8.356669 2.7858593 5.135958 0.1521196 -3.2254894 4.7244363 2.4017127 7.2418766 5.2012286 0.80685234 3.798566 2.2022953 -2.1658964 4.4896584 3.1223705 -9.480299 -0.11256084 4.960199 -1.7011708 -0.00546299 0.7860102 -7.315043 3.8662248 -13.761594 0.9037998 -1.7096303 1.9532893 -7.2211356 4.0829296 1.0021405 6.5429873 -7.266302 -3.9778864 0.58397466 3.3165445 5.0561395 0.44671208 -1.2025099 0.36389768 3.3447988 -1.0246274 -1.1933281 -0.31129345 3.508887 -5.6931796 0.2377663 -1.6636885 -6.1445947 3.750768 8.374332 5.853342 -1.4246314 4.2965016 -5.12859 -0.28593302 9.529452 -7.3881288 1.6305468 -3.2604833 1.37325 -8.205881 -2.857207 0.37433976 0.03039962 -0.11565254 4.4266505 2.701513 6.847981 -2.137886 -2.8129864 0.83102757 3.5996873 7.7640715 10.628849 -1.6699208 -1.1010786 1.3145438 -2.3565586 -1.4285173 -8.232512 -4.3172607 -1.5398333 4.321827 9.161166 -2.4623098 3.7089524 1.5295877 6.042984 -1.6162907 11.599318 -1.9143195 7.8727465 -4.3368793 -1.0347437 -8.814306 3.235827 -0.51181954 5.6521506 5.2405877	Lys-Asp-Tyr is a tripeptide composed of L-lysine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-aspartic acid and a L-tyrosine.
80635	-2.890352 4.8211684 -4.140773 -2.8199563 3.220671 -9.402784 -6.296235 4.6906424 -3.8671944 2.9308937 5.1455035 -6.16034 0.76400095 4.15862 4.2476974 -3.2693837 0.93179536 0.3528694 -8.991273 4.4584103 -6.1346188 -2.602116 -0.13531254 -6.4495134 1.9166554 -1.396204 -0.3909267 5.2098145 -4.472704 -5.109668 -1.9788885 -1.3380506 2.7768092 5.6026363 -0.9966762 6.6205173 1.8176438 3.0784798 0.9428951 0.29692346 -2.2338288 3.7730474 2.6839354 -1.7027712 -4.244828 -2.1712084 8.068383 -3.4866023 -3.7177277 4.7260547 6.097562 2.2320652 3.9794202 3.1092632 -1.9193007 -0.6892352 -4.3439307 -4.053328 -4.458323 -1.651191 2.1232426 0.11315417 0.27687138 -0.8994893 -4.911531 3.7898378 0.7626382 1.518811 -1.3574374 3.1957836 2.4731185 1.0328912 -2.0305731 0.99347156 -3.2200575 -1.5409288 -5.923491 4.758988 7.39908 8.199671 2.4032495 -4.9877257 0.37731588 1.1326376 -1.7849382 -2.0350103 -1.4101017 0.65281194 6.1065907 -0.9746858 -1.6006954 -6.259735 -1.9243741 3.2781742 1.0857338 1.0509892 3.8945355 -3.6496115 -7.808252 1.0058174 -4.887308 -1.8462126 -6.173371 -0.73655427 3.7396526 -0.1588465 -0.7983224 -4.9308558 2.0666668 2.4642227 -7.0059676 -3.2009192 -2.9125752 -3.5800273 5.826533 -1.9504259 6.0497108 2.935613 -0.76059115 7.9407625 1.7545023 -2.910857 -5.117719 -3.7418478 7.6076703 -2.9460578 6.474057 4.534268 -0.008770861 2.6731012 5.9985943 1.9281108 -5.737843 3.5776293 4.374313 1.4503412 -1.917992 -5.351954 2.434139 4.7536607 -1.4408374 -1.3732326 0.676963 1.9016429 10.398304 -5.057329 -3.306178 3.9415567 -6.107645 0.86647767 9.757101 -6.4968467 -6.6915298 0.31579393 -1.4644322 -0.4548168 4.027157 -0.90247494 1.2747258 -5.8159037 -0.23590526 -2.5903301 -5.0295386 -0.7458706 5.8040853 -4.326638 9.59042 3.545602 -5.034731 -4.2729053 1.484463 -2.442756 6.864243 -0.5731058 3.176568 -1.9010606 6.451769 1.2374854 -4.317753 -0.4259637 7.2813044 0.5145581 -4.600722 -1.1818671 3.6746135 3.1413596 -5.696866 1.6126328 -0.0688175 0.15333113 9.125073 -1.7508849 0.9812264 -0.7063961 -5.480308 -3.0257745 4.1134777 0.23876938 -0.58878684 -2.8071704 -2.0145535 -11.8518715 1.9567909 4.299261 1.153569 3.5523546 2.404195 -2.0641098 8.213788 4.831359 -3.2810876 8.198216 1.4126097 3.0399108 5.494089 2.3115315 -2.790698 2.5588264 -0.9731731 -3.742406 0.8568138 -8.033356 -9.726726 -1.1640867 -5.643693 -0.047016762 5.3627744 -0.602569 2.63129 -1.4269261 0.8962845 11.167499 0.095914215 -2.0836678 -2.4561927 1.4783549 -0.7658689 0.55767536 0.5856309 -1.1412431 0.9341981 -3.790407 -2.7463796 0.8954396 -3.3238392 -3.5975964 6.211888 -1.3993496 -4.307246 2.4610493 2.202073 6.227925 4.813669 -0.0065401644 -6.3655396 0.32591072 3.588497 -3.1812348 1.1973722 -6.1099277 -0.52360225 -2.799883 -3.2733855 4.469882 -5.192258 -2.7556794 -0.77728003 3.3120162 0.22149318 4.721115 1.6986617 -0.18341018 1.6744486 7.787101 9.962375 -5.285585 2.7506871 3.9901507 2.0839384 0.28703818 -6.823156 -6.788509 -1.5675168 7.8721323 4.5367956 -4.5533624 5.513118 -0.81021297 4.370222 -1.5827144 5.0255547 -1.425658 6.196543 -2.8553934 0.45341742 -4.256603 1.387043 1.1781895 2.2510064 3.8655796	4-sulfanilamidobenzoic acid is a sulfonamide that is sulfanilamide substituted at the sulfonamide nitrogen by a 4-carboxyphenyl group. It has a role as an allergen. It is a sulfonamide and a member of benzoic acids. It derives from a sulfanilamide.
10507084	-2.9306302 6.735988 1.7651061 1.5831462 1.2204095 -23.21844 0.8595946 0.037392974 12.002708 4.051192 3.0104458 -7.3816366 -9.661267 10.411023 8.66543 -5.157681 2.694572 -7.039651 -26.781353 13.372087 -8.858833 -13.230772 -8.68719 -5.267306 -9.489642 0.11277342 -0.22797754 7.9047494 -2.6650321 -4.623947 -0.2732088 -0.7619919 2.0475307 11.717505 15.065682 1.9360969 -5.929545 11.649828 0.29503497 -3.1403775 -10.039914 5.561053 -0.29749772 3.0380352 -4.822299 -0.96876764 2.5587866 1.9226894 -1.9321944 21.21593 6.3156557 -0.66744673 11.185963 3.7906165 11.493013 3.7383494 -7.5477705 8.688688 -5.0938725 -3.8750737 5.500649 -6.915476 -1.132082 5.904905 -8.937873 -0.5932437 4.2048135 3.7068076 1.8790083 -5.9500585 2.466587 1.405414 -6.0515857 4.605383 0.16483296 -7.510401 -18.011677 15.341866 1.5332718 7.333033 -4.7562714 -8.061134 -4.82744 4.0423813 3.2221608 -2.8443298 3.1278129 3.2842681 8.805474 -3.300732 -1.3163902 -1.233414 -2.5620255 3.8214598 -0.42683822 -3.4650762 13.11946 -0.53420544 0.7347861 -1.651639 2.985913 0.31072983 -14.669856 1.7747842 7.7346826 4.668884 -1.2350863 -3.1497939 2.4878464 3.937722 -12.5645275 5.0771284 4.6784763 -3.5710628 13.046176 -5.7173157 -2.4385076 5.819464 7.547108 10.411918 11.590119 2.5704074 -12.812497 -7.6663866 7.85051 -18.28428 17.513918 4.379871 -11.147264 8.394964 1.183104 0.7457424 -9.047485 15.733835 18.361423 4.159722 10.143279 -3.6275032 11.508712 12.852276 -9.482412 0.007512249 1.6218399 0.3834607 23.779482 -5.1801257 -9.588647 15.355158 -9.489411 1.3106604 11.070214 -0.074682645 -3.9748354 0.05859351 -0.6311557 8.33954 15.711481 6.887777 17.405748 -2.760711 -15.472031 1.3314558 -10.059585 2.9092321 5.253762 -3.5443501 26.447323 6.454476 -11.511808 -1.7635157 12.068965 11.8896885 8.821123 -2.2114096 -3.2528694 3.1671245 14.509144 13.109805 -1.9629569 -1.2388198 -9.983781 7.9698687 -9.88331 0.08881156 3.5174172 -0.20982298 3.3859136 -6.4972477 3.5474975 -0.84196967 7.1527066 7.4118896 5.450214 8.1478195 1.3738773 3.2669365 4.8663983 0.93027174 0.2654825 0.8781904 -2.627098 -5.9317684 9.046116 14.013043 7.180647 2.3111544 -3.2825053 1.1121027 0.34511596 10.676398 -1.1431884 -3.0241563 -9.076669 -3.3206074 -3.2440207 7.3630986 -0.7033239 -1.5081903 2.146309 -6.551701 -5.247949 -2.38605 -3.4612076 8.862368 -2.5836911 -11.686147 -9.00057 5.176608 6.750214 4.608003 1.4550121 7.2039847 3.5845613 2.693759 -2.317908 1.1299804 13.205304 -0.21281886 -16.241524 -6.7928777 -3.648108 -3.0370588 -1.0866109 -0.13416538 5.2843094 2.9376845 5.495267 -9.758832 -3.5113006 -3.699511 1.3617561 4.8772273 -3.5629916 4.8050046 2.9597433 8.283586 -0.6825509 -14.140802 -5.8030744 2.720792 -5.6422358 -5.3329954 4.060952 0.17236781 1.861789 -7.372052 6.0268416 5.2709413 5.722036 1.9556538 1.0792454 -2.1486716 0.5877689 4.336701 17.164099 11.4293785 -0.38231283 -7.6402135 9.546763 2.8723965 -2.2351453 -4.735003 -1.0572972 4.8890676 13.142539 -11.047762 -1.0300663 -5.0903163 14.151489 3.9235373 7.601854 -8.614956 18.556904 -3.230033 3.0402591 -12.000786 -4.2308617 -3.99701 10.205081 5.391	Alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe is an oligosaccharide sulfate formed by sulfating methyl 6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranoside at O-6 of each glucose residue. It is an oligosaccharide derivative, a glycoside and an oligosaccharide sulfate. It is a conjugate acid of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-).
10198228	4.116786 4.352309 -2.0972195 -1.4919449 -3.3251913 -1.1836118 -2.4917037 -0.22023362 -2.9538093 2.4561605 2.7819023 -3.854734 -0.75994384 1.8192245 -1.3599495 0.9001966 4.442155 0.7871626 -1.9281787 4.958724 -3.8030498 1.1121664 -5.712269 -3.1318865 -4.036768 1.8440787 0.37030405 5.4480658 -1.0463089 -0.9286298 0.6648493 2.348322 1.4049051 4.6715646 5.160066 -2.3697147 -0.23361579 0.033600926 1.6389505 0.70126355 -3.9536324 0.9826739 2.8865864 2.3024182 -1.4743274 0.43534386 1.6308106 -2.363481 -3.0333407 0.29473105 2.662126 -0.79348755 -0.79739505 -0.50388986 1.044434 3.3463995 0.4233706 2.1993544 -2.9039218 -0.47536308 2.1603935 -2.704013 0.25102046 5.0392947 -2.4954145 1.1966765 -0.70273733 2.7020082 0.58127064 -1.2412666 -1.1004236 4.596199 -2.7376065 -2.5049362 1.0418624 -3.0869737 -2.0174692 4.7359056 2.4891694 3.578633 -4.13694 -3.6469173 -1.2529122 6.391163 3.3993917 -4.886556 1.7599517 -1.2816657 7.8684587 -3.7568805 0.45037404 -2.0574238 -2.4964058 2.9224737 -3.645474 3.5893059 -2.0890148 -2.813037 -2.4888117 0.20934355 2.4058194 -4.57693 -5.1084595 -1.1279967 4.680596 -0.09689891 -2.8931568 -1.7557124 -3.662231 5.937245 -1.4521605 0.7016998 1.4984013 1.5266464 4.780938 -4.594281 -0.298364 0.68392015 4.130101 3.5327373 -1.3093375 0.107995115 -3.9173195 -0.96730924 3.0453153 -4.720808 7.021877 3.3467982 0.22188511 4.104779 2.774739 0.6018475 -7.1850023 4.9624424 6.3817225 -0.18443885 3.8582592 0.56936336 4.1049724 2.9003873 -0.63875955 -0.092549294 3.712203 4.617635 2.6093917 -1.7131436 -4.1394286 6.9649506 -1.7049541 1.9084928 -1.1527034 1.4263878 -1.2486813 -0.7263736 -0.77340764 -0.9409386 3.9552662 2.179582 3.2374277 -2.9584723 -4.3880553 -0.60023284 -6.3203745 -0.81071544 -3.193032 -6.3532753 8.409139 2.7057898 -0.98958206 -1.7208182 -4.4970226 -0.8112333 3.1057768 -0.6940197 0.18620372 -0.13088232 -0.5697819 4.2616143 -2.6368227 0.52053434 1.3595618 0.6791617 -3.1267197 0.5352504 3.8869922 -1.1529984 0.5756304 -0.7865192 0.0809346 1.9847673 6.774142 3.6867719 4.403236 -3.2540746 -2.8449728 2.2400362 1.8837622 -0.8440723 1.4595456 0.82076806 3.3908942 -0.74928534 2.6757283 3.2907746 2.12204 2.5281563 2.0564108 1.2091037 -0.5595113 5.885846 2.5985017 0.3613966 0.39404362 0.8131688 5.514896 2.226338 -0.4383734 -3.5262113 -1.7178092 2.1886313 5.2668996 -3.4569016 -1.1833599 -2.752728 -2.3773713 -2.6895258 -1.8879732 -2.2378747 -2.8717659 2.4340599 -2.942522 -0.8709605 0.14298382 0.012501225 1.9584143 3.4833663 -0.13091877 2.2401192 0.8729075 -1.8078421 -0.3566558 -4.912916 -4.3669505 1.4821799 -4.5048203 -2.0658548 1.6292591 1.8610865 -3.0389028 -0.019780785 4.8797398 1.8991221 2.4097452 3.0210133 -1.1274737 4.8156095 3.5771308 -5.8159466 0.28555727 -1.9868114 -5.1640725 -0.39173442 -3.493219 0.8560183 -3.5005283 -2.648967 0.25738794 -0.4846512 5.5814466 1.6133081 -2.5126803 1.4331509 -0.45358562 2.1916149 4.778139 -3.6058657 -2.3325946 -2.7876482 -4.1155276 -3.5817237 -3.8819168 -2.7214673 -2.7016091 -0.060408995 1.5438008 -4.7500763 -2.7167702 -1.1334804 2.0981617 -0.010885626 2.3348079 -3.474388 4.9060636 -0.49526066 -0.050575316 -5.0646324 0.66670257 -1.987919 1.3157252 2.3342519	[(R)-1-L-prolylpyrrolidin-2-yl]boronic acid is an N-acylpyrrolidine obtained by formal condenstion of the carboxy group of L-proline and the secondary amino group of (R)-pyrrolidine-2-carboxylic acid. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a member of boronic acids, a N-acylpyrrolidine and a L-proline derivative.
70679076	1.4897443 10.724025 4.402603 -12.789592 1.9237461 -19.44265 -3.5807414 7.9163465 -3.1455438 5.4793787 7.8492465 -18.439844 -4.279431 -0.1393843 -1.320395 -6.189212 -2.6388068 1.1622643 -25.558012 5.189775 -14.891074 -14.225759 -5.770863 -22.232346 -9.475503 12.675787 3.7445996 14.407508 -8.105933 -12.039897 3.8351848 -8.65109 -1.7892524 13.92036 18.413189 10.389993 -10.116978 22.659502 -5.673654 12.071407 -9.135554 -12.457603 -2.9300022 -3.0350628 -17.028517 -0.531784 -3.7479873 9.090747 -1.3738648 21.36854 13.985713 5.061858 11.882546 7.9884977 14.767478 -8.832894 4.1926208 4.1074595 -0.9525732 -6.259066 -2.479671 -21.483511 7.2301006 21.337952 4.5916605 1.1797745 3.5492313 0.22423792 0.8229793 -5.736254 -0.17426413 3.0388465 -12.269041 9.924932 -5.070952 -1.7378714 -9.612575 12.6525545 1.591161 5.757104 -15.444481 -6.0718865 -1.2238424 11.793262 6.9702272 -5.158777 11.678145 7.2344227 23.495136 -8.738331 2.1036806 5.5001707 6.088492 -1.0475736 2.1603246 0.26997396 3.7345376 3.0242753 4.197272 11.166463 12.6043215 7.4680805 -13.40917 -3.7258859 -5.6857057 6.192429 -1.815191 7.6124306 4.3174586 14.558469 -11.294877 5.7863 -10.7377 -3.1236005 9.4813795 -7.4914 -5.092467 9.405562 13.823504 18.502846 20.257128 9.29663 -18.00693 -1.2122349 6.9986854 -28.397879 18.059017 22.345446 -5.46853 10.654226 18.838009 -5.8697057 -12.478263 13.183849 19.786621 -3.6656933 6.23657 2.2869363 28.313137 2.1704082 -14.845377 0.22695705 3.0250766 10.647387 26.75822 -26.850872 -10.123963 20.923635 -17.378529 2.6495378 8.47148 0.39507574 -15.877478 8.408221 -6.0785637 6.666583 16.429329 19.434814 28.586372 -3.2922404 -21.135147 3.4835837 -11.376309 -13.570083 12.9964485 1.3597904 23.734768 13.511438 -9.759651 10.288168 6.7653847 20.843075 1.3141643 -1.7242672 -6.4799485 -2.2136846 27.26899 17.217615 -22.694685 -25.476746 -2.1739852 2.2098825 -12.635833 4.5127378 12.3613 5.3728614 -0.5085099 -2.0872545 11.145117 15.310937 7.8827906 21.558691 -3.9360194 -0.877411 0.37773556 5.399363 1.9282043 11.406539 7.7716413 1.6878597 -8.269015 -0.5586464 8.156924 11.287352 5.8507404 -11.935068 -0.37246302 1.4389869 2.0480556 4.526464 -0.93865335 -4.227211 1.8892338 -12.951992 -4.1246305 5.239616 -12.413998 -0.46575093 15.133782 -9.321237 -6.259876 6.7355847 -6.13369 10.614321 -28.403938 -1.6937025 -12.322999 3.1574452 -10.019385 15.664936 0.40807033 4.631034 -8.350059 -5.3649497 3.31367 -2.1067123 20.131588 1.1793703 -12.607651 -1.6062874 -3.4506743 -4.649372 5.5412335 -5.1401296 13.194633 6.931119 1.5319235 -7.9511485 -7.684642 9.890922 11.142294 1.7202278 -3.65642 9.349883 3.9540124 -1.3759058 9.113098 -16.595692 -11.906556 -0.9575619 0.748391 -10.688998 -0.325835 -5.640189 9.0418415 -0.49951476 6.03759 -5.6771393 16.541006 -7.284449 -5.170551 -6.5918903 -1.8378018 3.0139203 12.707052 22.134819 -5.62634 -8.310097 12.711459 -2.7938104 -7.710039 -2.2636786 -3.3869872 -0.6903665 21.141624 1.902908 -3.0443213 -1.182806 15.999289 9.99093 14.756237 1.7579801 19.403221 -6.0216107 4.2884035 -20.034084 4.594454 -1.7369378 10.491898 9.630196	N-(2-hydroxyheptadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
7654	-0.44160426 3.0926688 -0.06506784 -2.579242 -0.09807174 -3.7629166 -3.868268 1.512526 -2.1017551 2.0821347 2.0581963 -1.4535662 0.69511646 2.1032188 1.3496219 -1.8815877 1.1268938 0.80708885 -3.890892 0.9681128 -1.5551565 -0.8789296 -0.61963695 -3.6908836 -0.59105766 -1.3236699 -0.091264576 4.1762624 -1.2763209 -2.4933996 -0.983079 -1.4151132 -0.042089827 0.4642346 0.7191215 1.9829004 1.4322375 2.401662 0.07372899 0.25403553 -1.6230294 2.0514398 1.976186 -2.6604316 -2.5232606 -1.8494972 2.6086228 -0.58572364 -0.5062135 2.1840394 4.0838375 0.04585953 1.089085 1.3866324 -0.92161155 -1.4652057 -0.7833655 -2.801264 -2.2054117 -0.110470474 -0.5641321 -0.53017414 0.001664944 2.3512096 -0.27055332 2.4974966 -0.49499306 -1.5452945 0.68404806 1.4866954 -0.14949785 2.229659 -2.4862442 1.2688074 -1.1516612 -0.60402024 -2.8157098 3.1414247 1.2133102 2.9437256 -0.5197211 -1.3820363 0.67605525 0.43638644 -0.8147463 -1.0671341 1.6471238 -0.92559 4.629975 -0.77007616 -0.47480002 -1.8358451 0.27112862 0.8812992 -0.12256616 -0.38619202 0.6880373 -0.40777022 -2.1724894 -0.32073826 -0.11715445 -0.72739756 -1.8808651 -1.9159315 -0.30937472 0.90401304 0.56800145 -3.287588 0.9605709 1.8609899 -0.9298712 -2.3816595 -4.0378437 -1.0538248 3.128299 -1.9879141 2.4880476 1.7074677 0.25551087 3.1183987 0.579554 0.018585116 -2.0521638 -0.68152905 3.323661 -5.3789644 2.5828853 3.75635 1.3666459 1.3689917 3.9360893 -0.023185223 -3.9798977 2.2650852 3.3967345 2.1464753 -1.3776655 -1.1746664 3.0107567 2.562051 -2.1133144 0.34421855 -0.9734778 1.9669878 5.722398 -5.987225 -0.6003951 1.6845136 -3.6817484 1.5966748 4.3836756 -2.4297638 -5.4277716 0.9710057 -0.97502637 0.797851 1.9359714 1.2578932 3.2295744 -3.98334 -3.187313 0.04615007 -1.8572395 -2.81557 2.4986558 -0.9226256 5.652948 2.748746 -3.0953124 0.13506332 1.5882931 1.6156735 2.8060346 1.031236 0.9800853 -2.8279614 4.3621325 1.7029126 -4.920358 -2.6656742 4.0623183 0.094745286 -3.9854424 -0.37220448 1.923437 1.1838751 -3.497437 2.131821 -1.2886275 0.4967958 3.945292 0.89508975 0.124073565 -1.5337049 -1.4342273 -1.3259356 2.4014027 1.6484631 0.3791036 0.49096644 -1.9206798 -4.096919 0.4762441 2.6309402 -0.16793588 -0.4646014 0.90787876 -0.083326206 2.587404 2.238531 -1.0450231 1.882113 1.0455525 -1.276654 1.7767702 1.3002478 -2.5359108 0.6183859 1.3187569 -0.4373411 0.8703045 -2.0515075 -3.8298173 -0.25259042 -4.859267 1.0299823 2.1998737 0.38155264 -0.55705863 -0.75858724 1.0988722 4.2216816 0.3190583 -1.5636684 -0.7568184 0.8798492 0.34071392 -0.2557216 -0.5848285 -0.617663 0.5632416 -0.65714633 -0.8283085 -0.40137237 -0.06699303 -1.7405609 1.6974801 0.15676636 -2.4119403 1.1827371 1.2456735 2.925973 1.5432725 -1.0485542 -1.7832593 -0.35102785 1.8283969 -2.5754807 0.059823453 -2.80546 -0.32111984 -1.5908757 -2.7392476 -0.07738194 -1.8236499 -0.4592805 -1.7765878 0.6522816 0.50746447 1.2404636 -0.17283583 -1.2815472 1.7368772 4.0603766 4.691658 -0.8070413 0.055808604 0.9559939 0.05292189 0.1694521 -3.5118527 -3.2054522 -2.744502 2.0962577 2.487875 -0.79668593 3.3963134 -1.1228403 2.9383345 0.31454664 2.5298347 1.3003128 3.5031526 -1.3682218 1.8325963 -3.2591448 0.3337863 -0.27810025 0.60903794 2.944945	Phenethyl acetate is the acetate ester of 2-phenylethanol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 2-phenylethanol.
161336	-0.8464546 10.831705 -0.7009953 -0.6825263 -2.1243043 -14.980129 -7.2481484 -1.4692118 3.3765314 4.6611505 1.4537821 -6.334672 -4.354431 14.068831 5.3127565 -0.95986766 10.92686 -2.5478506 -19.144413 12.913403 -7.1299644 -9.0830145 -8.066112 -8.8516445 -9.109361 1.0049372 0.43517172 11.0605755 -0.39536723 -4.009927 0.1462711 -2.1803234 4.0971947 9.779484 14.047128 1.7376918 -2.5225406 9.11338 -0.1775608 -0.3604576 -6.843161 3.2715123 1.2136142 -1.5527762 -0.06864956 -5.4850407 2.1046047 1.0521152 0.54927725 14.866419 8.776101 -4.734766 8.12129 3.6414132 7.187958 0.6046432 -4.117986 2.0367322 -5.8985777 -0.6862076 -0.5007588 -4.682715 -3.7465518 9.868247 -2.6647084 -0.99757993 0.058191247 5.5192127 1.3598211 -6.3430605 0.38366607 7.5573034 -7.3690886 0.33081034 1.8099147 -6.54602 -15.865962 16.896875 5.648054 9.575626 -4.5680923 -7.966435 -0.5068763 6.2298493 3.2054968 -4.0073247 4.811755 -2.0152535 12.615217 -6.959096 -1.2933606 -0.47338742 0.43901864 3.3820977 -2.2715602 0.16798463 0.95461804 0.47058672 -3.0321503 -3.8823774 4.795245 -7.455695 -14.403292 -3.7065072 11.304114 4.499489 1.3324901 -6.2642593 0.05839443 6.4863086 -4.648566 -0.66499203 -2.5137463 -1.5981152 15.527338 -11.010594 -0.8319944 2.739753 9.554581 9.004725 8.016239 2.335744 -13.160272 -4.9607844 12.609196 -20.156635 16.044436 5.7489195 -7.45875 8.166428 5.542984 -0.5740871 -15.122944 12.49798 20.94113 6.4075584 3.4884195 -4.1256385 11.478201 15.609794 -8.055778 -2.6960287 2.1000967 7.7630877 18.53561 -6.825657 -5.9076834 12.171782 -12.612365 4.4443383 7.775864 2.1697743 -17.607052 3.4371822 -0.89461154 1.7267666 14.192779 7.124866 14.313996 -10.788758 -14.2601795 2.912837 -7.696812 -5.0621815 4.996917 -4.6829624 23.035244 8.629172 -8.8680935 -1.1166934 0.43195343 6.5595646 8.217018 -3.7997282 1.2163818 -1.2660325 7.906468 9.322906 -2.8397198 2.0091255 -0.6749833 0.7531073 -10.008737 -1.7910231 7.7587056 -7.6016254 -6.099598 -2.229071 3.0117087 0.5656389 11.234955 3.5471478 2.0628614 0.81149685 -4.859555 5.1224103 7.9604993 -1.3455465 1.9020501 1.3060166 2.4101958 -6.691725 6.8107347 10.892416 3.7176657 0.9870445 0.10713747 -1.1967747 2.5212903 8.093373 1.302274 4.281855 -2.3165383 -5.5222564 4.118744 5.259058 -1.6568656 -1.2732916 0.37576553 -5.0489984 3.0841498 -7.021924 -3.2353828 3.9038312 -10.600434 -6.8909225 -2.0922103 -1.5800345 2.68955 -0.9125598 2.523308 4.381282 5.919029 -2.009761 -1.4774268 0.9775043 7.958608 1.3892908 -8.136221 -4.7497687 0.23585215 -7.847178 -4.841875 -1.4761099 2.58047 -2.313432 3.3797393 -2.8197615 -3.5568523 0.7685662 6.6345124 5.5560308 -2.5300612 2.1357462 3.0267441 6.810427 5.673665 -16.25922 -3.0708365 -2.2906024 -7.8204155 -5.4128017 -5.2387705 -0.3892094 -8.674027 -3.1824389 2.9408922 2.1018803 8.1301775 2.3149717 -0.3812697 -1.93869 0.83833146 8.873789 14.617839 3.1871963 2.2810397 -0.56367975 2.2718632 -2.089497 -11.761487 -7.0639772 -5.807672 4.8445373 7.8389363 -9.986352 -3.6038218 -4.382393 13.176613 0.16648075 2.6347277 -2.9669628 19.716166 -1.5553886 4.098559 -11.564075 2.9475195 -5.3556366 4.6397524 8.307726	3alpha(S)-strictosidine is a methyl ester, an indole alkaloid, an alkaloid ester and a beta-D-glucoside. It is a conjugate acid of a 3alpha(S)-strictosidinium(1+).
5284552	-7.6761827 7.625189 -0.18258941 -5.2729707 -3.4384227 -15.502821 -20.365992 -9.7168045 -0.527167 4.2877803 27.374348 -26.096485 1.1170487 41.725853 15.367445 1.9112163 15.53067 3.3767135 -29.941269 23.323399 -3.3675132 -4.8179493 1.7464743 -20.888046 -9.579691 1.830426 -8.533522 38.10077 -7.6650696 -2.7587824 12.705865 -8.625687 8.731819 16.75301 8.442855 7.989643 -4.71968 13.927566 2.9563541 -8.250788 -3.1365383 9.629552 -6.8940115 -21.702188 9.15921 -28.998512 16.191591 -21.60569 12.1993885 14.627001 16.33783 -14.361106 13.168056 12.101938 5.8046446 5.1917357 -8.060983 -3.5506759 -12.235054 -9.518216 -13.476994 -11.343613 -16.36099 27.862116 9.620233 -14.440612 3.3650682 -4.213493 9.262758 11.240431 2.6003757 0.30718833 -5.278334 6.793268 -3.770134 -7.899774 -28.260342 37.582996 21.45233 21.960224 -7.832389 -12.495743 -5.8633475 3.5876431 8.571435 -4.598671 -9.429894 -10.688433 47.2821 -12.679332 -10.09699 -5.1146946 7.0511684 0.9550071 6.1520295 7.5857472 10.72806 0.9008416 7.80199 0.5956267 7.9373612 -23.828651 -19.442146 -9.086098 -4.181183 16.597519 0.7055586 -32.40405 7.120517 18.477596 -12.345452 -1.6031008 -20.2382 -1.2201818 17.67739 -4.0910053 0.69641185 2.1858006 6.560735 8.494986 19.149595 3.1095316 -6.8607044 -0.83283186 24.022804 -39.74052 28.89595 13.291639 -15.461489 17.192732 12.865999 -3.348721 -26.752102 13.659799 27.866964 14.912276 4.897897 6.5358076 17.493565 19.109253 -22.276464 -0.8624091 -12.074386 5.00745 23.438026 -29.667414 -6.763419 7.7822213 -16.188469 11.674459 12.651227 -4.481632 -32.68307 7.560479 -8.344427 15.145859 18.871696 6.5373955 21.02175 -19.190592 -29.893923 3.4347053 -13.569296 -10.124587 24.005337 -11.703021 26.270405 26.42925 -13.371111 0.7607289 16.118614 12.420774 11.492793 1.0365334 5.1342874 -6.8670273 14.601477 19.596523 -20.849165 -3.388538 8.707009 7.1717854 -16.121647 -12.748901 17.280783 -8.248498 -15.633585 13.304179 3.1289372 12.959028 4.485635 3.3135223 9.905391 -2.8891382 -8.993292 -3.3030648 5.8463016 -5.8864803 6.019989 1.8489683 5.0777082 -8.4825945 13.952563 13.056172 5.1397033 -3.3303733 -8.033868 3.6884363 3.0554216 14.8792 -14.832226 4.262521 1.7182441 -11.602598 8.395839 6.2021904 -4.648319 9.774002 6.9252496 0.66753525 16.962763 -16.035353 -17.036377 4.9949737 -25.655704 -12.006945 18.810198 -4.5703473 -2.3151562 -6.8928533 14.428744 25.68974 -2.1789505 -16.584686 1.9838134 11.180406 4.040672 1.6795986 -8.60483 -1.301385 -0.36643997 -10.964481 -3.9141185 -5.61431 1.1302218 -1.9294063 14.244155 -0.09458718 -4.3964653 1.6788739 -4.9679904 13.574909 18.584192 -5.5936594 -7.6996136 -2.0586069 6.7782426 -21.325329 2.825319 -13.16725 -7.719689 -14.416372 -10.292609 4.942088 -9.706836 -1.6587414 -12.714988 1.2363795 2.5244155 9.163954 0.747786 -16.990307 10.105563 25.320164 27.863354 -6.116299 6.999307 4.341118 8.093846 -8.521514 -34.589386 -15.958595 -33.352184 14.2380495 22.305784 -9.194911 18.02072 -4.2523475 15.920889 -2.8268394 7.976779 3.7607884 29.012321 -8.425516 12.403942 -17.631815 -2.9135811 -5.511672 6.114854 25.34972	Meso-doxacurium is the (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. It is a quaternary ammonium ion, a diester and a succinate ester.
179394	0.10951995 3.8564718 -0.96365684 -1.3076887 0.12825155 -4.4633455 1.6499639 3.3298223 -0.4700514 1.5373654 2.3049614 -4.667331 -0.45513433 0.5974401 -1.4512167 -1.1576451 -0.37883317 -0.22867286 -5.8733516 3.767197 -3.9087179 -4.0909867 -3.656007 -2.6128063 -2.5179472 1.8797616 -0.18634863 1.333059 -1.8136746 -2.455325 -0.7731451 0.013104906 2.0917943 2.83368 2.8371766 2.3243287 -0.368811 2.8669188 0.1551981 2.4086633 -2.435771 0.38819033 -1.7058861 -1.0008782 -4.8771877 1.8735435 0.79006904 0.20250537 -1.76451 0.8155604 2.8607953 0.16369618 0.11365004 1.8556759 3.1779113 -0.4789825 0.39934388 -0.17381883 -1.4334109 -2.258883 -0.47089663 -3.0196195 4.052497 4.8980093 -1.977388 2.5004103 0.92043686 1.1480516 0.653165 1.0493846 1.1558563 2.6590364 -4.5732217 1.0945785 -0.79352784 -0.23090464 -2.0406635 1.3906953 0.04936874 2.0967195 -2.510867 -2.1172707 -0.67072636 0.98636806 0.28269672 -1.9836787 2.00121 2.4139824 2.914741 -0.042052433 -1.0182732 -0.13547689 0.57572955 1.1262922 -1.4630688 0.9305349 2.50756 -1.6462743 0.36224484 0.46179703 3.1905012 2.521029 -2.9412088 -1.914332 -1.5671299 -1.5687089 -0.22064489 1.0337249 0.7643942 2.3805737 -2.5074997 -1.7443916 -1.9612746 0.3986281 1.2008452 -0.980682 0.75540996 0.38015422 1.7594128 2.455947 1.7268534 0.9145166 -6.1945148 -0.32414055 0.047942765 -1.9513488 4.276342 4.1654406 -1.2372296 0.9839732 3.7379382 1.3019347 -2.9352343 2.2862034 4.850237 -0.5279821 1.5962104 0.30104613 6.6074963 0.1438576 -0.31831327 0.73155326 0.49576405 2.8735006 5.544929 -5.1669765 -1.9718673 4.731712 -3.005651 1.9702098 2.996859 -0.20204182 -4.855029 0.4609431 -0.52325004 2.6911845 5.3815265 3.7092505 3.1493459 -0.92644674 -2.7031453 0.73690236 -3.233722 -1.7201493 0.6392278 -3.5494082 6.4593887 1.5688622 -2.0434394 -0.34621388 0.66603553 2.6962855 2.437671 -0.72030264 -0.6545789 -1.3424146 7.5220385 2.4249344 -1.7041116 -3.0707655 0.89498746 -1.7612438 -3.610081 -0.36319742 3.8432128 2.0085535 0.0811216 -1.2251971 2.0985155 0.1879834 3.5829387 4.5988145 1.961581 -2.8633592 -1.8032004 2.301241 1.626993 0.71226776 -1.0315573 -1.5928122 -4.3975506 -1.6647539 2.63961 2.0762 1.5142683 0.06465347 1.054354 0.7297747 2.9837995 3.2836366 0.94851846 1.2037747 -0.44870943 -0.10076438 1.0206285 0.3624239 -2.5530841 1.4219767 4.6527953 -0.36572242 -2.580793 0.36686516 -1.7371237 2.8664339 -4.6949515 -1.30756 -2.7345436 0.7807149 -2.6072788 0.94300276 0.17354178 3.0130148 -2.762348 -0.503647 -0.2671277 0.10274586 2.559342 -1.0735977 -0.9324166 -1.0050948 0.5188148 0.012655854 -0.53091437 -0.1524927 2.0930736 -2.1255178 -1.5788099 -1.2095774 -0.82690066 0.123319514 2.7220712 1.0564158 -0.4895831 1.9851857 -0.6379068 0.9311019 1.8672519 -4.2694283 0.22920527 1.16274 -0.40711033 -2.5624533 -0.0027372837 -0.4482695 2.4103472 -0.3131727 3.6663206 -0.5231491 1.9797332 -2.0928276 -1.2826736 1.6515555 2.5179064 -1.1024394 3.8877578 1.83265 -0.8064135 -2.8257704 -0.5244736 -0.6473423 -0.7744001 -2.4278572 -1.4681029 -0.26398274 3.0834298 -2.674763 1.2911476 -0.17411444 1.4871752 -0.45995593 3.5857146 -2.9316983 1.9600455 -2.088655 -0.55191946 -3.0293858 -0.7696539 1.4154172 3.1063492 2.1860065	(2S)-2-amino-4-phosphonobutanoic acid is a non-proteinogenc L-alpha-amino acid that is L-alpha-aminobutyric acid in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It is a potent and selective agonist for the group III metabotropic glutamate receptors (mGluR4/6/7/8). It has a role as a metabotropic glutamate receptor agonist. It is a non-proteinogenic L-alpha-amino acid and a member of phosphonic acids.
10436112	-0.7080602 3.852803 -2.4009607 -6.8283296 -8.562245 -6.2935944 -4.745535 5.3410015 -0.4422825 11.675452 5.422828 -5.2814393 5.492662 5.0808835 3.554624 -6.725151 10.412975 0.28067195 -16.955376 -2.771171 -0.9135331 -9.854938 -4.581246 -10.457394 -6.0413704 -1.28443 3.6452665 19.084745 -6.649579 -8.541442 -3.168489 -2.8323886 3.1648679 6.6743913 8.773049 6.9287453 0.7419894 7.743746 -0.27286708 3.565752 2.9014516 -0.38707614 2.845634 -9.192763 -8.829238 -1.140931 1.5548205 0.99649525 -2.8945465 7.6458087 9.314481 -2.4561458 10.387047 8.664432 5.6380606 2.1180909 -3.358536 -3.5815008 -1.2554731 -6.7702427 5.8500824 -9.351492 -0.18185976 12.148563 -4.48033 2.8370063 5.981646 1.4060755 7.562378 1.1146518 3.5635495 4.78227 -12.639937 3.926989 -1.4886193 -1.0316038 -7.8101835 7.087506 6.3343477 0.6278659 -5.62422 -1.4690318 0.037170053 5.8420467 3.439394 -1.5466213 3.344763 0.8266065 10.35253 -4.163093 -1.770189 2.902419 7.7228093 2.2780662 -2.3040264 1.5976232 7.086104 1.2280768 1.7747906 -2.0410464 3.0051908 -3.0285308 -9.057751 -4.5297303 -1.9136714 3.9153423 -0.47795558 -1.4451098 3.917913 7.049012 -5.2980227 0.7437124 -12.248264 -5.495843 -0.098443545 -2.2136936 -3.2898493 2.856764 5.5502534 12.354513 7.1565433 0.46765652 3.0342052 -0.41290367 2.8306732 -16.434595 10.986738 9.945865 -1.7912085 12.6119375 8.993002 -1.4186735 -10.924917 7.010822 13.946433 1.0893494 0.8103526 6.009589 19.877388 11.109092 -8.993009 -1.0414866 -2.895591 8.924703 10.126074 -23.471485 -5.341856 5.234251 -14.388745 1.3590887 -1.7150128 -3.9668946 -19.051863 7.307596 1.6899811 -0.33920744 9.124191 12.267679 16.092724 -7.3066883 -14.245215 5.787458 -4.4755187 -11.147123 1.4056174 -2.252296 10.973742 11.677635 -11.582577 0.418943 5.121419 11.552782 2.297026 3.7282727 -4.8351903 -5.788996 14.771449 11.793563 -7.313722 -3.3882499 2.5458848 -2.1247323 -12.413221 -1.170362 7.464761 2.2814102 -9.062602 5.5890174 1.7184097 2.432252 5.686801 12.079988 5.341494 -2.2441635 2.6998608 3.0081084 11.47126 0.74789375 2.657308 4.2872033 -5.6385126 -4.798426 4.0472727 9.622725 -3.1733096 -1.8074713 5.3439703 -4.80075 5.3628354 2.8784058 -2.2913089 6.1710005 2.8177829 -10.057404 5.9670787 -0.32509226 -2.4516966 -0.122399606 8.804368 -0.03996089 0.9647867 3.824669 -8.37922 7.521038 -15.679778 1.6454488 -1.3024709 4.8958488 0.3126732 0.55194527 4.9792747 5.3319426 -1.5590494 -7.1326137 1.5900375 2.48411 6.7791314 -4.675587 -6.705387 -9.783676 -1.5028899 3.187975 -3.6800058 -2.729294 -0.89299864 -0.8903202 2.0957997 -0.24412224 -6.6751547 3.0757942 7.1386333 3.0167284 -1.9654799 2.7039382 -1.0193985 -2.4902458 7.214661 -6.713447 -2.1323364 -2.1763134 -2.2777333 -9.914467 -4.549503 -0.016472269 -1.1092756 3.6665292 4.439336 2.0946083 4.283551 -2.0747383 -3.0391963 -2.443629 3.9338639 9.647984 6.2943892 5.1962337 -3.4291093 3.1762714 2.0086038 -1.9983968 -16.250244 6.0498385 -7.5196013 -0.26450676 7.925979 -4.4661527 -2.9837227 -1.3908765 13.236692 8.425388 10.888074 2.372213 12.735544 0.87049115 -0.73532313 -11.575274 6.329613 4.2365923 5.771029 6.3017635	Yanuthone D is a class I yanuthone that is yanuthone E in which the secondary hydroxy group has been oxidised to the corresponding ketone. It is the only one of the sixteen yanuthones described up to 2015 to display strong antimicrobial activity. It has a role as an Aspergillus metabolite and an antifungal agent. It is a class I yanuthone, a dicarboxylic acid monoester and a tertiary alcohol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.
9555	-4.8964434 6.4446936 -6.0772467 7.566575 3.1295202 -2.617784 -17.760313 -9.222049 -5.555993 14.505175 13.937691 0.5691786 -10.63863 20.070944 -14.580396 7.7909603 25.305988 -13.9662895 -20.720968 12.867965 -33.053772 0.6659271 13.514351 -8.946985 -18.850096 -2.7447245 7.744244 6.4883657 15.930777 3.3729403 -14.830812 15.252257 11.076526 19.086813 -5.316117 1.9183551 34.599102 0.97947407 -8.241313 -2.0659127 -10.677163 -7.119668 -2.5346565 -6.0262556 -19.394228 -7.27282 10.113277 -11.043223 2.8274636 -7.3299007 10.470743 22.15466 14.010155 -7.9408526 -0.12944141 19.888905 9.243629 -13.8186455 -7.074682 -11.271375 21.623814 -0.47452986 6.718503 -0.56149805 2.5431142 2.041544 13.446818 3.3024151 15.235097 4.251325 -9.816692 13.566541 -0.72862995 4.3633647 -8.381535 -11.223108 7.460401 0.55484056 22.626457 -15.425127 21.635077 -2.9657588 -4.1808834 -2.4004657 14.635509 -14.548622 8.004117 8.383774 20.839931 7.0017066 -22.410578 -28.788076 10.58181 0.90647787 -5.9178667 5.0595593 17.449064 -3.8069954 -5.1973476 14.461832 16.552393 0.71532834 12.452487 -3.6228178 -15.41915 16.431368 -3.4601655 23.978466 4.993721 13.671744 -16.391878 1.5851672 5.5728765 -7.8587804 -18.455898 -10.160889 -26.130972 1.8858966 2.2119884 -2.7325974 16.93914 -16.525799 -14.1033945 -10.04225 -9.166136 -9.534582 20.06231 18.073328 -0.0317256 18.941412 8.24983 -14.07026 -27.167063 15.887817 15.496103 14.674404 2.9243624 -8.558339 2.6126933 -2.0402431 -1.4784381 11.129264 16.42347 27.167902 18.719744 -33.657978 -13.660724 15.551785 -12.292159 6.930496 -7.681479 -22.581076 1.5151422 21.827541 -5.471139 -8.545279 11.704004 19.526146 0.93914855 0.25419903 6.1140976 -1.5950748 -4.9361076 1.6123898 -20.723545 -5.619309 22.94643 -7.5088515 -7.4661064 -8.30719 -7.248963 1.7350477 24.18904 1.7262754 26.081036 -23.03059 27.577236 3.099732 -2.6485393 12.705548 24.27849 8.432624 -0.60229367 -8.2648945 22.438028 4.590323 -21.219616 2.9520698 18.567144 10.698311 32.08143 13.177338 4.127294 -28.493124 4.3891344 -0.7530732 9.312842 -6.6086264 -10.834966 19.96152 6.1387258 11.50143 2.6711934 4.0263286 -4.4777102 5.3302193 -14.217361 -12.761228 11.760797 5.9155903 -7.2550983 8.431312 0.804433 14.379694 20.270773 12.306234 -12.197161 10.587313 -21.323578 -1.7477819 13.346246 -10.080894 -11.030134 -18.316626 -11.507351 -11.580086 -4.2445555 6.344642 9.497004 1.0766993 16.231764 35.222427 7.0057526 -5.9616623 2.4166093 14.103613 -8.301827 13.436171 4.047769 -9.436551 3.7984514 5.856831 -4.0742435 24.900011 1.6486996 1.2423017 15.057484 11.21262 -21.690544 -4.5079837 5.604957 23.898767 24.098936 1.5099847 -23.835827 7.0446615 5.483417 -16.624487 3.8420312 -2.627699 -8.268461 8.968996 -4.4724035 -1.7136209 -8.4695 -14.390017 8.754884 -4.5258803 4.9276075 -2.7639804 7.7645893 1.6452599 18.075266 3.6037803 35.935116 -8.104543 -1.7886753 -0.5935622 -7.0204854 -9.127811 -23.54735 8.950438 -26.919577 7.1831975 8.569525 -0.7628911 -15.510893 -24.966547 -7.156 14.525642 17.651407 10.803203 16.270494 -6.4966936 7.5744395 -24.607271 -1.4111615 32.378838 11.79883 7.26789	Perfluorodecanoic acid is a fluoroalkanoic acid that is perfluorinated decanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a decanoic acid.
42433476	-4.343719 5.09575 0.6964948 -2.4797091 0.6222339 -17.271801 -4.789785 1.838733 5.979488 1.9956299 8.137494 -12.126961 -4.6146436 17.326145 10.478502 -0.97166026 8.463283 -3.8300161 -23.34717 11.037127 -5.799699 -12.2345 -3.558889 -8.324196 -1.9914292 0.07301974 -0.80883723 10.565123 -1.868848 -3.8280296 1.2543616 -1.036523 6.6885004 7.389512 8.489179 4.2483387 -1.9661413 6.1702137 3.0080335 -2.8835526 -5.565185 3.2462173 -2.8884475 -7.4318004 3.0172825 -2.6587577 8.25117 -2.0319843 3.1205356 16.68989 8.885616 -1.8571944 6.4906654 4.818819 4.387154 3.003055 -8.077161 -0.8132359 -4.6879745 -2.6376002 -2.561122 -5.905474 -2.5541692 3.829092 -2.664652 -2.2935603 2.5043077 3.822174 -2.41296 1.8464763 4.372134 -0.027750537 -3.854651 3.436952 -2.5793922 -7.677335 -13.91213 17.374168 8.060771 8.736336 -2.2529395 -8.468137 -2.0955603 0.6850911 3.7153301 -1.4066808 2.4812062 -2.1285954 14.089398 -6.381603 -2.2188194 -7.997215 -0.5009222 0.29492813 2.9289384 -1.1670916 5.6259656 2.064349 -4.5739317 -0.6965903 3.472665 -8.905648 -13.345934 -2.4306023 9.548261 4.4932117 -0.05660631 -4.1560526 4.1695147 -0.2614326 -8.163318 1.324678 -1.0441321 -1.4446944 14.472996 -8.714647 -1.1831911 -0.22809032 7.5513973 10.942053 9.587361 1.9966128 -10.7035055 -4.314456 10.604126 -15.353275 11.316482 8.710157 -12.053812 5.2561646 2.36417 3.3539314 -12.980717 6.4109025 20.678463 8.607392 0.7856937 -5.621863 9.889437 14.249187 -7.780398 -2.5128477 -0.927778 7.3636136 20.44602 -9.749915 -4.7832637 6.6071343 -11.126449 1.7875248 13.384706 -1.8734353 -19.20505 4.5583825 -5.35879 6.892192 14.063512 4.7906775 7.9723816 -10.799044 -10.499397 1.1588724 -5.0432053 -4.454103 13.789891 -4.266489 23.176304 8.137102 -5.423279 -4.3647904 4.1273384 7.4012938 10.31605 -4.4599166 0.8979247 -0.11559565 9.511875 5.741029 -5.52812 3.3500433 -0.47330797 -1.4022895 -13.548073 -4.0254536 4.6866302 -4.5650296 -4.3428764 0.4264455 0.67946875 1.081121 7.972443 0.5355914 2.0396717 3.7720153 -7.361097 2.678246 4.384131 -2.2722087 -1.5635306 -2.088613 2.7040424 -8.675283 5.0580416 8.194448 1.027888 -1.1909618 -3.84298 -1.7934566 4.3213887 5.56937 -1.9870677 5.348108 -3.5752578 -1.8966125 2.2703598 4.59522 -1.9776835 5.889008 0.5728805 -7.172676 1.1244782 -9.699262 -5.769161 1.7989836 -7.5000076 -6.5940347 5.125132 -2.2982366 4.520249 -4.6554513 4.4833975 10.803555 3.9735446 -1.6712265 -6.097326 -0.66714233 2.4642363 1.160866 -6.209913 -5.2014217 -0.979241 -7.713776 -5.817851 -0.7888751 6.430472 -0.5027312 4.4266953 -3.7048473 -3.8393178 0.96688724 1.7038776 7.711296 1.6456227 2.7408752 -0.8055649 2.776689 2.5423472 -12.997621 -0.9020644 -5.468202 -4.233466 -8.436315 -4.095979 5.61573 -7.4060383 -1.898936 2.0371113 2.0739315 4.066417 5.2983546 5.25827 -3.157242 -0.41039568 12.141124 16.772259 4.998054 4.963779 2.365572 5.894566 0.7295704 -9.213174 -8.945601 -5.8397565 6.5602174 10.389876 -9.247511 1.6177026 -1.7677605 13.251224 3.8572326 1.7555919 -1.1610205 15.275424 -2.9231894 4.7807393 -10.147504 1.5172851 -4.3627963 5.9032726 6.3037686	Isorhamnetin 3-O-beta-L-galactopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-galactosyl residue. It has a role as a metabolite. It is a beta-L-galactoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from an isorhamnetin and a beta-L-galactose.
24848419	2.690504 12.332876 -3.476308 -6.376434 0.50035095 -10.600889 -11.846939 4.6722608 -7.07488 5.0942817 8.4001255 -9.8335 -0.5555858 11.75545 2.0452766 -4.366982 4.8240223 0.54234624 -14.1420145 7.7398443 -9.512054 -5.043383 -1.9920769 -10.293314 -3.8202136 -0.15227014 3.2375846 11.517597 -2.85622 -5.0197563 -1.2994888 -1.6579869 0.95262706 6.1523423 4.8670917 5.2425385 5.205812 4.9173555 -2.1350894 0.8178555 -4.1635423 1.6884322 3.7069075 -3.026573 -5.537881 -2.1668766 7.873305 -4.2915096 -1.6023366 4.2769938 9.557001 2.8993473 4.948978 4.666496 -2.5166767 -0.13085586 -0.8131967 -3.881415 -5.6121945 -2.2398248 1.4355657 -3.359768 0.31293687 4.7690363 -1.0482379 1.9713918 1.1859971 0.33301413 -0.0355914 0.6615577 1.1359879 3.9772055 -4.2139487 -0.04450716 -3.8325577 -0.9456501 -4.889154 10.473599 8.941663 9.07354 -0.48546046 -5.9243636 2.2569542 1.2943082 -0.62990767 -5.355307 1.2268177 -1.3651164 11.331407 -3.9560072 -3.1806965 -8.807194 -0.23389485 -0.7858339 0.39139816 3.9906695 -1.5720474 -1.2342182 -8.75379 1.827606 0.69674486 -6.6635947 -8.693541 -5.826204 3.6642172 2.7439985 -3.0253527 -1.6043338 0.012167368 3.1236668 -5.952783 -4.5980854 -5.9594855 -4.184586 8.5841255 -7.0662513 1.943754 3.9654794 3.9486485 9.215081 5.9471097 -1.929312 -8.2418165 -1.2629722 9.212377 -8.733616 8.995888 9.753109 -3.6483555 1.6196784 9.383826 0.45487142 -11.490696 0.8319014 11.095967 1.6349667 -1.669422 -5.4516664 5.448701 5.0355644 -3.4476032 -0.6203508 -0.7533282 8.490158 10.904521 -9.742444 -2.5231178 4.208958 -8.501281 2.571811 8.261453 -5.7619543 -16.05766 3.892448 -1.933519 -1.6248598 5.748694 4.742671 3.622843 -8.935312 -4.496877 1.0168113 -3.5918856 -5.5660477 5.460656 -5.5516376 13.124191 2.5485435 -1.6657494 -1.385047 -3.9674945 0.6576922 8.863723 -2.1622682 2.564128 -3.1049635 6.8138795 0.9832979 -5.1661053 -2.0525427 9.750306 0.23327994 -8.032196 -2.330991 7.2416306 -0.16552582 -9.251656 2.0003858 2.144027 3.8746703 12.21854 2.5082293 -1.4899307 -4.4754143 -4.834301 -0.38203955 5.3547864 -0.25592104 -0.018093571 -0.25661212 3.7408423 -7.835261 1.4213616 3.2748587 2.9188235 3.069587 -0.07966531 -3.7212896 11.057516 4.1455994 0.026036074 9.180717 3.640163 1.9559088 6.7707686 2.4505665 -2.7229087 -1.058852 -2.3707316 -4.365353 3.439552 -9.505381 -7.261874 -1.7243555 -11.439062 0.06368244 4.846983 -2.4056551 0.67323405 -0.26194727 1.4157099 9.834717 4.52588 -5.349594 0.7016654 -0.7977833 0.53632706 0.70689857 0.44382247 -3.917771 0.14031024 -7.016091 -3.686998 -0.7306593 2.6546547 -1.5995672 1.436492 2.4313576 -6.88493 2.4450617 5.892365 7.538061 5.191847 1.9447881 -5.4664288 -0.8524856 9.138193 -5.618394 0.004476644 -8.140156 -0.20937183 -5.029059 -7.417451 3.2879417 -8.425744 1.5960402 -0.56895816 -1.005668 4.027282 3.8506439 2.34844 -0.72185224 0.7445233 8.383866 14.497985 -2.4089813 3.907479 3.77213 0.22258812 -3.5899684 -10.803897 -6.4195175 -3.8646803 8.629778 4.891158 -3.4739306 2.3582256 -2.195119 6.636905 -0.93056315 2.8625762 2.0975425 11.310787 -5.0083227 1.2415189 -9.000257 1.5503088 2.2294028 1.7446094 6.8725247	Pitavastatin(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of pitavastatin, obtained by deprotonation of the carboxy group. It is a conjugate base of a pitavastatin.
49792041	0.8342626 21.077686 4.4995418 -1.7845811 -5.025752 -34.699432 0.96871763 0.59831077 16.876163 7.415982 1.9981637 -9.6414175 -14.905172 10.390028 3.9866395 0.4168743 11.4775715 -8.00198 -41.72488 23.492043 -11.248754 -29.54262 -21.634304 -9.180114 -15.3314085 7.9687834 4.4912934 13.161479 1.3562007 -10.789507 4.800113 -6.4904776 3.725766 17.630302 28.907806 1.3079709 -8.125078 19.0382 -1.6520264 -0.76042974 -21.677086 11.874769 3.407033 -1.3916476 -9.555826 -0.86836785 -2.2013025 9.74447 -8.917229 28.426558 14.54681 -5.2008214 12.969007 4.179977 18.827276 5.519518 -4.20557 18.69166 -7.024719 -6.037677 10.270118 -14.331733 4.4055185 21.890505 -11.022066 -3.4656687 10.270828 7.2609644 1.483677 -10.342367 0.7113316 10.174303 -20.30615 5.269966 3.169511 -6.133379 -22.443779 21.378035 0.29339558 9.114232 -15.836143 -14.777392 -6.132681 5.9551425 8.716743 -8.184015 14.895817 5.762002 17.159933 -5.237948 -0.54107636 -3.4711213 -1.7103693 5.647699 -4.0519643 1.1024338 15.681418 0.09747716 -3.0478446 -6.6820145 19.315815 -1.7147689 -23.026587 -4.09347 13.227234 4.523509 -2.4274178 3.3194606 2.5595586 11.496781 -12.235479 5.3974156 4.6385293 -2.4051375 28.559303 -14.637215 -7.765528 7.199479 18.062656 11.831789 11.745641 5.3595257 -27.602695 -5.4391055 11.042922 -28.492834 24.21798 18.440004 -19.860643 13.663305 1.7272228 9.102321 -25.203764 24.109505 40.81438 2.5001903 10.334752 -2.415448 30.095312 20.61833 -9.464881 -0.7190577 4.847649 9.383863 35.28334 -18.441538 -14.4375725 29.332233 -17.50615 4.8958907 11.73505 9.928632 -19.041645 4.173519 2.0820646 14.979377 33.612343 20.439589 28.568657 -9.4787245 -25.94446 -2.4707775 -16.78028 -0.842439 4.8351197 -7.4267783 47.664352 8.571071 -17.202263 -0.17263073 12.775588 15.742295 16.777079 -8.603818 -5.9583845 4.1649036 29.349953 21.692966 -4.8561954 -1.4603602 -16.390633 -1.2707535 -19.349976 2.4696832 8.614943 -0.2715497 5.7525635 -11.772797 9.870486 -1.7158632 15.17221 12.47431 6.923975 6.14723 1.2104726 14.939303 9.9763565 2.5978746 3.9739063 0.46714306 -3.3972123 -0.20472081 13.016768 20.49564 12.734064 -1.4961127 0.066897124 -2.83917 2.4140387 14.747184 8.683913 -1.3587327 -13.678005 -4.5364656 -2.9136813 11.531122 -4.8455215 0.19131067 13.107031 -6.720453 -3.0405135 -3.0520499 -2.7786741 20.789158 -13.955491 -17.096262 -17.550188 7.4875865 3.0373952 9.013139 2.6921241 7.5550284 3.464466 1.9214638 -0.93181384 -0.7378567 18.719019 1.743266 -22.951582 -15.956217 -2.9566433 -4.0908794 -4.5267444 -0.104019314 15.629843 -1.9545369 -2.5297105 -10.233144 -4.3465614 -3.520993 10.0053 5.8265224 -9.282969 11.677341 10.329612 14.593314 2.0488756 -25.705675 -7.4082637 6.3269987 -14.396343 -9.559609 4.9326177 -0.46577555 6.548339 -9.173261 15.27727 4.8593736 14.036434 -6.73701 1.4791778 6.7100434 -1.438663 -2.0202687 26.004993 24.608576 -2.9670572 -12.940957 6.5451584 8.870904 3.177184 -5.9152565 1.607167 0.70548105 13.639133 -16.322145 -11.063371 -4.6740203 17.1151 1.5881542 10.339544 -19.41206 32.570103 -4.7646804 2.9445903 -27.475475 -5.1418056 -7.531343 15.212999 11.821189	Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-(1->6)-alpha-D-GlcN-1P is an amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595.
70679218	1.48298 2.6307685 -2.0328777 -10.264737 -9.3603115 -2.527142 -4.0051537 4.867592 -6.135298 11.488046 7.228756 -6.6006327 7.4578347 6.4854736 3.1618807 -5.8156605 8.229543 -1.862794 -13.167108 -3.3826396 -3.817785 -6.2003555 -5.4417143 -12.706075 -8.802655 -2.301871 5.0884457 20.560413 -5.499798 -5.875122 -1.2340603 -1.1972029 -0.16543084 5.409394 13.501485 5.8074718 0.5936377 5.180506 -1.4333344 1.7143528 6.096863 -5.263085 0.5394106 -6.718811 -8.184577 0.41951907 0.43740386 0.38961995 -0.8046562 7.1080165 8.988662 -2.982518 8.968496 7.912332 5.993358 -0.42938298 -2.4728847 -0.8052401 0.58784854 -7.4357004 3.432811 -8.526735 1.5441322 15.947081 -2.422709 5.0500546 5.234463 -3.0884316 9.439268 -1.9320714 4.914355 6.866878 -13.127158 3.0122068 -3.6749718 1.3931868 -10.142112 6.146286 5.677105 -1.1124755 -8.971246 3.4345243 -0.61339706 8.45444 3.9726713 -3.2826831 1.41198 -3.1956902 11.363383 -2.3216684 -1.9546597 3.210748 8.868261 2.1547027 -0.8727127 1.1589884 3.802398 0.7115805 2.7984924 0.6610172 6.3404026 -0.8982152 -6.4674726 -3.9568963 -6.396909 5.1055365 -4.5606565 0.7645992 5.0651555 7.1980925 -5.33991 -1.3019471 -14.54765 -3.299075 -6.137345 -4.2479506 -5.2264466 4.8127775 6.9303346 13.429932 8.170649 2.4764202 9.095936 3.474211 1.0330691 -16.510603 9.502143 10.489557 -4.217535 6.8767514 9.35785 -5.9041877 -12.222059 5.526787 7.318522 -3.6607327 -2.675102 4.858141 19.892359 5.1368666 -9.70557 -0.6668511 -0.6063201 9.72771 7.2679152 -25.851425 -3.5715108 3.6741374 -15.289411 1.9703025 -8.266656 -3.822617 -17.13057 11.526601 6.217574 -4.2133894 1.6013039 14.359423 15.311214 -5.255939 -11.655395 7.0653677 -0.5317968 -12.387391 -0.5460475 0.84638315 2.0287654 12.180728 -6.877515 2.5794506 1.3657897 13.500828 -3.7330978 3.9589489 -5.52452 -5.7143693 14.349273 9.956163 -7.167364 -8.4086075 4.45293 0.20143759 -6.85009 -0.3047818 10.379131 2.742708 -10.398358 0.93025315 2.6445963 5.2501206 3.4860916 14.917309 2.7979722 -6.154044 4.291655 2.5369961 8.916403 0.1587306 5.345321 6.4172764 -0.7011361 1.08209 5.474333 4.8139787 -3.4810362 -4.5454273 2.8968642 -6.997357 5.1331925 -0.4370552 -4.265061 4.2137566 0.002916716 -9.9451065 4.009584 -0.66449445 2.2149446 -1.7566097 9.629231 -0.020039916 -0.03537847 10.430095 -6.4244823 5.2410235 -17.678387 6.9195533 -6.192915 4.1885514 -2.5303433 6.7405443 2.1662316 3.5561235 -0.7271839 -8.924961 6.891042 -0.072296634 4.477312 -5.7803097 -5.1592383 -9.807401 -2.4948878 4.8953457 4.0907674 -6.565651 -1.6981516 5.713595 -2.462635 -1.911585 -6.8986635 6.598591 3.2361603 2.8284318 2.4885523 3.4273608 1.8272489 -4.104833 7.1069603 -5.5057383 -2.8617487 -0.67576396 -1.1489668 -6.5017843 -6.6094055 -4.4902425 -0.9999591 8.761751 7.1795654 3.0199883 5.6801457 -2.372359 -6.8153105 -5.8463964 2.2167032 5.1741934 1.2761296 2.6243534 -0.31549078 6.765318 5.0298147 -4.0935082 -17.380457 9.878356 -9.252937 0.9906564 6.501753 -0.65489674 -5.37668 -2.9119601 11.0563545 9.547857 9.601896 5.716259 7.672805 -0.30125636 -3.0948849 -9.004801 2.5718527 6.2354393 1.026648 2.8681324	3-methyl-1,2-didehydro-2,3-dihydrobotryococcene is a triterpenoid obtained by methylation at position 3 of botryococcene with concomitant double bond migration from position 2 to position 1. It has a role as a metabolite. It derives from a C30 botryococcene.
71728342	1.9854398 16.101925 2.509038 -4.456359 -7.7801123 -37.093063 -2.7410176 -2.2323916 23.241724 14.850185 10.945121 -18.9199 -19.416784 30.350222 15.223894 -6.148969 22.773174 -16.00034 -52.851982 25.426256 -17.5311 -38.299156 -25.063286 -6.5058317 -27.108728 5.3920326 -0.5308566 29.496637 0.4350283 -16.848307 7.070525 -1.5654874 0.62196106 24.142435 41.674347 0.79594237 -10.459442 22.945105 -7.176852 -2.717506 -24.657438 10.721976 12.790454 -4.758531 -7.861899 -5.435615 1.9631941 6.8718896 -4.180263 39.302853 19.186392 -12.257248 22.568172 3.3977022 24.684414 15.501169 -9.469783 23.244902 -10.393547 -5.084328 15.579448 -23.52423 -3.9891403 29.016653 -15.244506 -6.1467 12.527235 14.06277 2.6119254 -15.683767 -8.894765 6.5982013 -24.001062 6.5009375 6.0261407 -16.205267 -28.939865 36.020786 6.38128 16.01186 -16.752314 -11.922847 -6.342706 15.636706 10.487226 -12.805282 15.295843 -2.1232443 29.30711 -11.067652 2.8303282 -4.5965443 -7.0165386 4.3968353 -3.9467466 1.2437439 14.115808 9.092522 -5.829092 -8.368892 13.929006 -14.68613 -29.070976 1.7512983 24.019283 14.30834 -9.080059 -12.458808 -4.258884 17.603489 -24.295454 14.740751 8.678341 -5.6819844 32.460968 -18.64677 -6.8786063 5.7061906 22.564653 24.811901 20.185295 11.006443 -24.399931 -9.474022 21.4209 -47.189568 38.392715 15.562183 -24.970749 20.502016 3.7634907 3.8469255 -29.166653 28.261942 44.00299 13.950513 15.068747 -1.2550318 33.715183 29.939274 -22.193445 -0.70855856 3.7472498 8.203822 37.217155 -20.559977 -21.709488 29.803785 -23.8671 0.74187285 9.33788 1.0705718 -21.99927 8.505065 4.319034 9.586744 33.213917 20.524563 37.8482 -12.715613 -32.027493 5.1485868 -18.811863 -3.4556751 -4.230185 -2.6644363 58.28513 14.539806 -27.006214 -6.3064723 17.74529 28.785774 12.013869 -2.5563931 -10.148263 -2.960283 18.19762 27.430305 -9.453952 -2.2372222 -22.815786 11.907527 -26.986015 -1.2898242 9.471209 -3.8340206 -3.3390033 -6.026053 10.348225 2.3422348 17.868294 16.020737 8.390483 4.2484493 10.478318 7.561928 14.480359 -0.9946394 4.8454533 7.437423 4.0059075 -0.8595274 16.778849 34.181156 14.5232525 5.641607 2.9102664 0.52018964 4.056858 20.703403 2.7573695 -6.794201 -21.06354 -16.481407 -5.5175014 14.620632 -0.9992997 -1.0622634 6.4591074 -6.5323234 1.2207391 -12.911853 -6.907779 14.428283 -7.415809 -27.204266 -17.595484 9.103496 11.12043 14.640369 2.9389029 10.496033 10.69375 -2.1082447 0.1822845 3.756225 23.144634 -0.37778792 -27.551523 -22.028137 -12.755562 -2.782946 -8.218581 1.8935176 6.8066325 1.595709 2.8687274 -6.335582 -11.039336 -13.546427 7.25395 7.578689 -11.912893 11.574788 8.387799 22.17984 5.616173 -27.295128 -6.1913137 8.59559 -20.96502 -7.199309 -2.3289669 0.5333899 -0.69983554 -14.081556 12.398579 6.4758015 19.42951 -4.8516965 4.9785924 -6.037202 -5.458327 14.598863 36.75928 18.622793 -3.2967257 -6.2757597 9.250379 1.1496439 -14.263005 -10.452492 0.04616362 8.612674 19.249683 -21.366417 -23.325113 -6.692773 32.5971 11.024969 13.529588 -11.75997 47.09733 -2.6964169 -0.10458042 -39.116886 -2.9595463 -11.171292 15.980959 14.53925	Holothurin A4 acid is a triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,24-tetrahydroxy-18,20-epoxylanost-9(11)-en-18-one. It is a heterocyclyl sulfate, a tetrasaccharide derivative and a triterpenoid saponin. It is a conjugate acid of a holothurin A4(1-). It derives from a hydride of a lanostane.
51037954	-0.7126861 2.9577384 -0.06762293 -6.0403404 0.09142134 -8.545506 0.87877595 3.7161353 -3.2187881 1.3581102 2.2947228 -5.7055254 0.53013694 -4.162417 -1.9190719 -3.9337366 -0.16991907 -0.64661396 -6.7234116 5.429827 -6.2562475 -5.615358 -3.0457501 -7.1109114 -2.3380055 2.825916 4.601018 2.4360375 -3.2808857 -6.450033 -0.8882229 -2.7047117 1.2596972 6.1605515 2.0139413 4.6498394 -0.4590996 6.362258 0.60147744 9.134674 -3.6491895 0.64029044 -2.0784445 0.3955957 -8.253181 0.48640868 -0.37888688 2.4130952 -3.0037231 4.791745 4.297148 3.1915817 0.24686295 4.4921694 4.020954 -0.53752756 3.4326725 1.653689 0.06613602 -2.7480493 0.5677997 -3.3447247 6.860978 3.870923 -5.6556687 3.2743914 3.7193565 2.3233485 0.30345201 1.2001483 1.9598415 4.979991 -6.500056 0.43446624 -3.0579805 -0.7730288 -3.8914244 -1.7059822 0.5284052 4.579106 -6.258463 -5.426158 -3.1776793 5.299516 4.8480663 -3.9468203 -0.94400215 4.8757086 2.537671 0.9367906 -1.4570374 1.5148704 -1.349492 5.4373374 -0.57636684 0.8314233 1.0781752 -2.591891 -2.7499301 1.2249942 3.2834556 2.3058221 -3.4111571 -3.8419378 -0.9910149 -3.3963282 -2.4423034 0.78572756 -0.9293846 4.751594 -3.4796162 -2.688561 -5.5404687 0.87940764 0.8842102 -2.4132953 2.9229867 4.390524 0.9360142 4.643772 2.4680681 -1.1176392 -4.6124663 -1.2048723 2.093847 -4.8769526 7.228332 6.870593 -1.0746362 2.1537297 7.4737635 0.91338587 -4.803596 5.2011404 5.8632264 -2.1488612 -2.1549225 -0.8929467 11.901519 0.032057896 -1.5900856 -2.4276571 2.4591947 5.4782853 8.102523 -8.792613 -2.5100808 5.2011986 -5.2313724 0.95173556 2.3634963 -0.46870315 -4.0589113 2.2114193 -0.73745394 1.0022244 7.6033564 4.298366 6.1233063 -2.3610253 -8.219658 -0.30632147 -2.9154215 -4.488697 1.8339814 -6.794696 9.636483 2.7896826 -3.7220356 0.41030788 -1.8243061 3.026774 3.5519576 0.7608326 -0.42281032 -1.3537947 11.2482605 7.562142 -6.9858785 -8.531982 5.483545 -3.291007 -3.9944339 2.9742737 6.0261087 2.9984238 -3.0090542 -0.1660217 3.6637664 4.0555506 7.793779 5.512893 2.036143 -3.6545796 -3.4904962 2.3423758 4.5851517 3.0201046 2.2231047 -2.277828 -6.1157236 -2.8231344 2.6031315 4.7975135 -1.6218854 -2.4619796 4.3957562 2.9140608 3.9288123 4.114568 2.1890292 1.5504246 0.7086357 -1.2921855 4.4373264 2.0095193 -6.8597054 -1.2902963 4.2037835 0.33184344 -0.04042895 5.5258155 -4.0857224 4.3962727 -7.990612 0.39177606 -3.5617418 4.1109424 -5.9308987 4.019959 -0.33896366 1.9060698 -7.2545643 -3.1701505 2.2157836 2.21892 4.4042416 -0.16483897 -2.1633961 0.07500565 4.5926633 0.52551156 -1.4139107 -0.605335 2.2582672 -4.4755187 -1.2474083 -1.3084669 -4.707327 1.4957179 7.7994666 3.5103476 -1.5276669 3.550453 -3.5259619 0.85979563 6.8406367 -4.7524548 2.2844353 -0.67015517 0.6031537 -6.913229 -0.40189573 -1.1815689 0.9434817 0.95380425 4.819096 3.2014358 5.42355 -4.009756 -3.031823 1.7445451 5.0781984 4.1168914 5.3619146 -1.4742099 -2.6658459 -0.64521617 -3.9091966 -1.3668544 -4.625915 0.8433446 0.15888365 0.5558131 5.4549136 -1.6196617 1.2050544 1.4077168 3.5191185 -3.2348938 10.16351 -3.864456 5.0002036 -2.9734163 -2.589227 -7.2721906 0.34259963 0.5386771 6.636605 4.109103	Cys-Asp-Gly is a tripeptide composed of L-cysteine, L-aspartic acid and glycine joined in sequence by peptide linkages. It derives from a L-cysteine, a L-aspartic acid and a glycine.
45480577	-4.9847903 12.800254 5.140835 -3.0989563 -1.6645648 -26.689041 1.2809858 -0.7820326 13.57327 4.7008023 -0.24575815 -6.7531343 -13.5835905 7.9219594 4.969548 -1.8267487 6.1435533 -10.3618965 -32.7757 15.364853 -9.3951645 -20.178188 -14.759761 -7.9106283 -10.873751 4.627233 4.4052258 8.63963 2.3043213 -8.4423895 4.90473 -5.3387804 2.4549155 11.8621435 22.520323 1.5307384 -6.767962 13.929834 1.3922437 0.55499065 -14.615931 4.4445376 -2.7834625 0.013636202 -5.4466624 -0.9222366 -1.9069098 10.814319 -3.596227 28.700579 9.742648 -3.364763 12.648524 1.8702911 18.031355 0.9051282 -2.8436534 14.916404 -4.6520276 -3.7490811 5.8004045 -11.1686325 4.0565677 9.877329 -8.158926 -0.87506247 8.904574 5.5590787 -1.5643951 -8.410061 0.48686424 7.700332 -12.56391 4.3161287 -0.861068 -7.486954 -20.728914 15.202869 0.14233264 4.186459 -13.957032 -9.921294 -5.785775 4.2394514 8.801281 -4.8668733 13.157962 4.604691 13.625379 -3.7767088 -1.3596318 -3.1721776 -1.6439322 4.1857343 -1.5568955 -2.9845433 9.743548 3.9871793 -0.8378376 -4.1504846 13.498219 -1.513081 -18.19888 -2.8760588 12.936128 4.084909 -3.5810468 6.3110013 1.9943393 5.525826 -9.800781 5.5132027 3.9960377 -2.960324 19.644632 -12.548978 -8.200899 8.083448 13.842197 9.972607 10.405556 5.640598 -17.008335 -5.09227 8.082944 -23.620235 20.301872 13.471585 -17.075489 9.738521 0.50338763 6.561752 -17.111866 20.671942 28.830894 3.745816 5.1000576 -4.410341 23.042929 16.438875 -10.831451 -1.0841901 5.800219 7.482702 28.622332 -12.572349 -8.97499 20.694557 -15.658163 1.9972866 10.323507 5.950127 -14.136179 5.8943434 0.9338448 7.109764 25.640984 14.211921 24.79041 -6.84543 -22.875551 0.63303393 -11.255332 -1.4619718 7.7631745 -3.0110927 36.026245 7.436619 -12.933192 1.3755416 9.349445 14.160063 10.766159 -3.8521707 -5.075067 2.2410812 19.583921 19.273289 -6.168796 -3.1131208 -14.166678 0.3482882 -14.441165 1.8542954 2.628283 -4.3826547 5.192573 -8.642484 6.8350315 0.9115319 9.255118 8.534292 3.205385 8.611531 1.8199484 10.040379 5.0671024 2.881146 3.1173253 2.2088003 2.2551048 -0.81521463 8.418023 17.437576 8.227424 -1.6533135 -2.4518707 -1.0729172 -0.38613003 9.38523 5.416188 -2.3917303 -9.4831915 -3.554263 -6.3943753 10.98629 -3.6211805 0.94305354 7.817647 -7.80265 -1.7655271 -1.0244191 -0.5424176 15.068639 -8.408046 -12.879125 -11.839687 6.1973004 3.5138216 7.0968895 0.5810598 3.8347983 2.9450903 1.6894405 -0.32145527 -0.2689966 13.703441 0.65538317 -18.606607 -9.539034 -4.472069 -2.5476851 -1.3220654 -3.4264648 14.570972 2.9295888 0.52692276 -8.901837 -4.2047462 -2.0576084 7.0195017 5.318769 -7.9945397 9.086816 8.901362 8.7973175 1.604878 -19.313793 -7.9296756 6.430247 -8.636684 -8.488213 4.74787 -0.49068713 3.3552067 -4.6507297 9.852612 6.1937165 13.76552 -4.335144 2.0988398 1.007285 -1.789691 0.25990427 21.04022 21.19245 -2.5208807 -9.490849 9.239145 8.28598 0.17448413 -1.912019 4.0852337 1.3954618 14.992279 -11.166489 -10.11077 -3.4045153 16.53569 4.414641 6.5975103 -9.5793915 24.782099 -5.167491 3.8695886 -21.952343 -4.3983254 -6.388923 11.9909725 5.8692665	Alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp is a trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties. It has a role as an antigen.
49792007	2.4956725 6.4344053 3.8617773 -2.855786 -3.735101 -7.520669 -0.65054935 3.6857502 0.7275319 4.62457 5.6872745 -3.181122 -1.4700148 1.3478973 -0.4897156 -2.4513717 2.2307155 -0.71494406 -8.684369 3.6040978 -7.410196 -6.603164 -3.557897 -5.0315843 -5.7613554 1.7086725 1.7700075 4.449572 -3.273587 -3.993258 -1.5929172 -3.152647 0.6597939 4.3620567 4.9734497 4.0923557 1.4880499 4.605599 -2.3152583 3.8577828 -4.6911964 -0.9854225 -0.7291404 -3.0562685 -3.645724 2.8361623 3.5801015 0.3894573 -3.4826357 1.4243474 7.2871675 -0.010143474 4.707801 2.5465798 5.5518456 1.1710331 2.0695148 0.7925631 -3.3773127 -3.4595766 2.8641536 -5.488123 3.4374597 4.3908925 0.7142959 0.38761896 4.164023 -0.03057143 1.947617 -0.5823344 0.8149526 4.9189224 -5.611473 0.8502156 -2.5600672 -0.14203739 -4.346904 1.2986689 1.6382701 0.7195781 -2.4170976 -4.320622 -0.51873916 -0.5979181 1.6321672 -2.394355 5.011855 5.9175835 5.060814 1.2583088 -1.1327615 -1.8793025 0.31536824 0.3667301 -1.6800629 3.9488502 4.8100696 0.9108539 0.15849051 1.1721492 5.4865856 2.1073246 -3.1075203 -3.397797 -2.368334 -2.846559 -3.0347705 3.1076279 3.275736 4.373416 -4.282839 -3.4175081 -2.4415922 -0.6287887 4.752605 0.99477875 -2.762207 -1.0780219 3.0498655 1.6169904 5.1301956 -0.2641206 -8.451591 -1.0756488 0.5248963 -3.9451628 5.1799726 7.0386386 -0.8092637 4.4026794 2.393587 0.6304623 -5.437679 3.484059 6.1962404 0.84384525 3.1976633 0.06647367 9.201263 0.34960395 -2.6378136 -0.85062236 0.31976354 5.215976 8.172433 -8.525383 -0.332764 6.765366 -2.6677423 2.091728 2.5478487 0.031323284 -7.1475377 -0.11783688 0.2611629 2.7872574 4.89576 5.783934 5.860364 -0.46163625 -3.721932 1.963687 -4.384086 -3.407254 1.0739074 -2.9009087 7.8907003 1.7885993 -5.071802 1.4944369 2.5594094 6.616738 3.0436506 -2.0689466 -1.1257682 -1.9261341 8.838158 6.4044447 1.1550026 -3.391111 -0.009200543 -1.3329394 -4.5929737 0.87581265 1.0981995 -1.0169468 0.5191326 1.2063138 2.8996022 1.9598963 3.2727304 6.387051 1.6079992 -0.5061633 -1.211301 3.2725852 3.7096817 -0.1639233 -2.7128196 -0.91525126 -4.2365556 -0.69664145 4.5611606 5.1417403 1.6698457 0.5284039 -0.0059987903 0.68207717 3.7924037 4.042983 2.608376 -0.35644 -1.2223374 0.9172468 -0.73966587 1.7168971 -3.0161815 1.8261663 6.7233872 0.71613556 -0.80314887 -1.7838922 -1.7114767 3.4454873 -6.0623713 -4.5026975 -0.6861761 2.5012474 -1.7064657 0.41549182 0.5365356 5.0289288 -1.1350057 0.18134117 1.8466885 -2.0669434 4.789206 -1.4567415 -2.6642103 -1.9235736 2.3880007 0.1329304 0.14049505 -3.4140375 7.09496 0.9388482 -1.8026644 0.9834276 -0.8488916 0.8091043 4.4415708 3.0767384 1.1230274 2.257889 -1.176929 -0.49630028 1.6246185 -4.3423705 -0.8242792 0.9546842 1.529439 -1.2921953 1.19117 -1.3467307 2.1055179 -0.82522625 1.3363776 -0.93004775 4.151416 -3.3076136 1.4752064 2.134474 1.8832971 -0.6969928 8.164068 4.5244727 -0.5486065 -5.272123 -1.1208205 1.5070317 -0.13918446 -1.4293541 -4.635597 -0.90811324 5.810031 -3.453978 -0.76447177 -1.44553 3.400721 1.2557209 6.7793217 -0.31127185 6.0832686 -5.5314856 0.03799872 -5.9091115 -3.6628041 3.8331704 5.377209 2.8350685	2-carboxylato-D-arabinitol 1-phosphate(3-) is an organophosphate oxoanion that is a trianion resulting from the deprotonation of the carboxy and phosphate OH groups of 2-carboxy-D-arabinitol 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol 1-phosphate.
52951404	6.9343805 5.047274 -1.2994825 -2.4223447 -4.992029 -4.2386374 -8.074318 -1.9858458 4.6979675 9.40271 10.47326 -7.3064175 -3.2126758 16.061716 5.0974183 0.2900767 15.960815 -3.174263 -10.995409 6.018864 -2.7776406 -14.009986 -10.917996 1.5253088 -11.561872 1.1756186 -1.4662162 17.853752 0.18489507 -7.573585 4.560405 1.731832 -2.210082 7.720053 14.281257 -1.8760073 -1.5328373 6.2913833 -5.230156 -2.4566956 -7.6310344 7.5713534 16.22925 -4.098309 -1.9456042 -4.8872385 2.1119184 -1.7384093 -1.5603893 7.1472416 8.369586 -9.97854 6.620777 0.15324827 4.23589 9.839233 -2.907066 8.754612 -3.0927563 -1.2774957 9.317408 -8.906214 -5.0912433 17.168528 -5.4964457 -4.448865 3.7332225 3.6578972 4.4038477 -4.6383977 -7.9756436 1.5880262 -9.156827 -0.4994126 5.3375034 -4.875127 -4.3371773 14.706702 4.3426476 6.839072 -6.1657615 -1.9132261 -0.93712115 9.990871 2.5729363 -7.187106 3.690188 -7.8595023 15.716137 -5.095603 2.884022 -1.0157698 -3.8683372 3.6527524 -3.2705112 5.3017282 1.6994402 4.8086596 -5.09219 -5.3746705 2.4238605 -13.054939 -8.150337 1.4253393 7.3068604 8.251039 -6.92304 -14.95274 -4.410816 11.058493 -9.701904 6.3574014 2.4807932 -1.0811037 10.918281 -7.4151144 -0.1861465 -1.0724826 8.371661 9.37026 4.0821185 5.2725945 -3.413429 -2.508636 11.7044 -17.24823 13.691799 3.0670357 -4.791606 10.183891 1.4751242 2.1113718 -12.197942 5.84009 11.659423 6.5674963 4.5543222 3.3103878 11.831093 11.32978 -6.5381837 0.15773398 0.44259566 4.62086 3.6881533 -9.088878 -8.075492 7.8469 -6.7602715 -1.1197273 -5.5723214 -1.3114486 -8.342414 3.6028953 6.2574983 -0.77719855 6.393411 6.808547 11.475998 -5.9648604 -9.5650625 3.0937207 -6.21843 -4.79307 -12.209812 0.7679775 12.987175 5.6909966 -11.024886 -4.575497 4.966015 9.4025 0.8257747 3.1823308 -4.7685847 -3.9511135 -2.0229588 9.970366 -2.7636783 1.8490617 -5.684279 5.980014 -9.910348 -1.1903789 5.2542133 -1.4075952 -7.048755 1.210263 2.2102654 1.8163983 8.743297 4.968781 4.8900986 -5.6264505 6.2236347 0.57381886 8.382007 -2.7481663 2.3113759 6.173027 3.2715142 2.345064 6.0517993 12.539298 4.589023 4.95443 7.0945253 1.0040791 3.9954462 8.269592 0.4824509 -3.720916 -8.7200775 -10.031249 1.1924638 3.9517043 1.2406385 -3.1566033 0.798035 2.8290973 6.8732715 -6.54074 -6.1134934 -0.73340654 1.104171 -11.256012 -4.4022446 2.955384 3.3740003 8.341198 -0.6165519 1.0599234 4.8674955 -4.3571525 2.942696 5.4532995 4.896648 -0.50119823 -4.830993 -11.714317 -6.920128 0.94415295 -6.7173305 2.295241 -6.6608872 -2.5819454 -0.22618307 6.642067 -5.489966 -7.9951696 0.9282445 2.2811718 -2.8387554 -0.24563135 0.99925494 11.456854 4.7636456 -7.1407604 2.914895 -0.15697901 -10.518362 2.1714547 -7.087148 -1.255375 -5.504218 -6.1459994 1.3362731 0.37627947 6.320732 -2.5103698 1.3259588 -4.2034307 -2.538769 12.31081 8.860112 -1.6308986 -2.2202113 0.7793298 -2.3678308 -5.347072 -13.698394 -3.9263802 -1.0612468 2.4984982 0.12412157 -8.350279 -12.385781 -1.0796425 10.643386 4.3472624 6.3129325 -1.6514276 16.703894 4.639258 -4.480016 -16.55119 0.95153916 -4.357869 0.8494687 9.048005	12-epi-19-O-methyldeoxoscalarin is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-deoxoscalarin.
5280612	4.2319183 7.606145 1.8800755 -6.2771816 1.1484487 -7.543082 -2.1268227 7.0930505 -4.4158726 6.2972937 8.231438 -8.236575 2.421609 -2.0252547 -1.3511322 -4.1861506 2.4544015 6.2184653 -12.458242 2.449585 -5.4384756 -5.924603 -2.4718676 -12.041331 -5.3216233 6.7175574 1.0105273 11.580709 -7.3497505 -6.5926466 -1.0295413 -4.1794243 -0.32310015 6.238643 9.202135 7.4302864 -2.9458609 14.441464 -2.8057988 7.1515703 -3.2080872 -5.6090612 -1.2094955 -4.0120144 -11.45145 1.3763198 -0.27690804 1.8556747 -2.1833794 5.249097 8.843887 3.5061512 6.7716703 6.74736 6.308143 -7.2026668 0.05958587 -1.6447793 -1.541395 -4.525296 -1.0789794 -10.89759 1.8258119 14.315331 4.086575 1.8119465 -0.30959523 -1.1444352 6.435755 -1.7535354 1.1470016 0.6563878 -7.5297465 6.444461 -1.1326386 1.3007421 -5.0247335 7.857309 2.366431 2.7588432 -5.9929023 -2.8683627 -0.10342961 6.5254755 0.6985789 -0.7847569 4.35747 3.9961963 13.980541 -7.455957 1.0729331 5.5348825 7.7262874 -0.18551363 -1.0736619 -0.107708365 5.256595 -1.7506543 6.5198994 5.676393 6.613573 4.5138097 -7.416382 -2.8983488 -10.160775 3.3277855 0.9870887 -1.3580863 5.1087627 11.038787 -5.8067055 2.9238234 -9.926844 -1.4614059 1.869934 -0.11893411 -2.6816669 3.7610052 5.547579 9.675045 12.794652 2.6507766 -8.277099 -0.30947518 4.984778 -16.732176 10.232827 12.667407 0.19266589 9.88159 12.5537815 -5.57372 -6.2179346 7.0896473 10.974951 -2.3915594 6.6671796 3.2697074 15.863862 3.375168 -5.5604916 1.6426972 -1.1775396 5.449347 12.445562 -18.46994 -5.456054 13.114795 -10.031457 2.5615826 4.219068 0.54120994 -9.64165 1.3262129 -4.532355 5.2481155 8.068093 12.453669 17.212868 -2.6824806 -13.25018 3.80245 -8.176443 -7.322809 7.141763 -1.1691579 9.135301 9.67009 -7.61614 6.691687 5.700582 10.161736 1.4397197 1.5047369 -2.8544626 -1.2522355 16.242935 5.9745994 -9.438669 -10.222683 1.4264948 1.70101 -6.1564364 0.6525843 8.983886 4.929809 -1.3640846 0.14466457 3.5267537 7.274813 3.5235586 14.132641 0.2660598 -2.5039828 -0.41416138 2.7563362 4.5213814 6.260171 1.9215819 0.986473 -9.477234 -1.9448283 5.538264 4.3405533 3.4398751 -5.0530133 0.48185915 1.6035181 2.199977 4.1262937 -3.7979658 -0.10878344 5.2894435 -9.789354 1.8359848 -1.681562 -6.5009956 -2.1494458 11.422284 -2.763406 -5.1873503 7.582384 -6.671594 6.140338 -17.765488 2.053941 -5.614498 1.1563678 -6.649554 5.152306 2.4459448 3.1793113 -5.6949387 -4.9765573 -0.14186457 0.8586711 12.51813 -2.3724527 -6.2778754 -2.0403633 -1.103472 -1.1418767 2.4460692 -2.0106728 3.8455517 1.9880435 0.692087 -1.5091578 -2.378932 7.6804914 7.3093586 -0.74195355 -1.7549994 0.30947125 1.2227268 -2.9381244 5.8895493 -8.323357 -6.3697553 -3.9951305 1.990565 -7.130004 -1.2513275 -4.452632 6.6688075 -0.49142802 2.2340553 -6.6556907 6.0838356 -5.413653 -4.884467 -1.7658203 3.8081536 0.181719 3.6611824 13.439995 -5.2455344 -7.1314974 6.3215156 -2.990409 -4.4980493 -0.7660567 -5.3639574 -2.276723 7.883461 2.4407725 3.705124 -3.3551898 7.3603992 5.1560636 8.787078 0.46363792 6.6104293 -1.1895627 4.380993 -5.903532 3.7895544 1.9204668 5.087187 7.018307	1-oleoylglycerone 3-phosphate is a 1-acylglycerone 3-phosphate in which the acyl group is specified as oleoyl. It is a conjugate acid of a 1-oleoylglycerone 3-phosphate(2-).
70698998	5.5745482 11.6235285 3.3122325 -11.444557 5.6311555 -10.866529 -5.2800097 10.826126 -8.600616 6.458976 11.352093 -13.085834 1.5808647 -3.8814857 -2.4403124 -6.310974 -0.94822294 8.759215 -19.116331 1.4573143 -11.044101 -8.471781 -2.5437462 -20.884495 -6.671773 12.656878 1.2837057 14.457307 -10.380909 -10.209819 2.354291 -7.641384 -1.5838131 11.048667 13.782869 9.900507 -7.3419914 22.738129 -4.6324925 10.076003 -4.0686707 -13.965696 -2.4677498 -4.631336 -18.277843 0.26599672 -3.0485053 5.646702 -1.2788538 10.468647 12.741826 5.9142203 10.281893 9.436485 9.178307 -12.471102 3.3793368 -1.4705573 -0.86422944 -8.914666 -2.82381 -17.393253 6.5820427 21.536943 8.397867 1.322325 0.5672991 -3.070752 6.0840964 -2.4406028 0.24694619 -0.91781974 -10.847815 9.701236 -4.0319705 2.614567 -5.0015044 10.55473 2.641753 4.1669874 -12.35437 -3.4129803 0.86197954 12.284017 2.5030901 -1.6653763 6.934129 5.7889824 22.015192 -9.895982 3.010486 9.7499 8.950613 -2.212981 -0.9299847 -0.503686 4.1874714 -1.4443659 9.73404 13.135998 10.896314 9.835949 -8.839973 -1.7877362 -12.803394 6.2385206 3.2197855 2.4085312 6.5327196 16.983845 -10.874149 6.2578278 -14.89879 -2.6463742 4.707151 -2.0675037 -5.0053678 6.341362 10.624501 15.919035 20.107126 6.659612 -14.751112 0.5525584 8.390982 -25.738144 15.669844 19.597797 0.97511685 13.045186 19.948893 -9.950643 -7.9530077 9.926439 14.223593 -5.585614 7.950365 4.1644883 24.304773 1.0406811 -9.131833 1.3752412 1.5993266 9.959156 20.262503 -25.948454 -8.51699 22.051199 -17.10331 2.7234063 7.465301 0.5647411 -12.684005 5.142138 -9.941991 7.0450583 11.677689 19.789108 25.498528 -3.156598 -17.457788 3.5629356 -12.901667 -12.270403 14.117314 0.4916806 13.212587 14.421025 -9.252791 11.056924 7.5107613 17.153667 -0.74126977 -0.6087854 -5.1052656 -2.7614052 26.26515 10.316006 -19.18265 -22.477034 1.2770028 2.7287273 -8.854998 1.7816955 14.230225 8.911065 -1.335969 -0.9671226 9.243264 13.945868 6.2014155 22.053215 -3.8372207 -3.0517163 -1.244216 4.039944 2.120419 10.444995 7.042617 1.5441656 -12.039968 -3.238913 7.4576416 7.1780467 4.6603594 -10.427608 0.21717669 0.21627949 1.4696789 2.4236672 -5.999642 -1.9158275 7.886498 -14.417818 -0.5051942 1.1681976 -10.904079 -2.104476 15.197781 -5.3360705 -6.432829 8.723702 -7.876788 8.403999 -29.567324 1.5704015 -10.705394 0.12880465 -10.221847 12.291069 -0.30152106 4.415887 -10.083951 -7.1171837 1.6575449 0.20801122 19.386421 0.060579225 -8.304324 0.35353532 -0.30188707 -4.371186 6.5569153 -5.3768005 9.048623 5.1564746 2.4721267 -5.5431337 -5.6371355 13.266131 10.665432 -0.54153466 -0.014351506 4.2291884 2.6485662 -5.2686005 10.010129 -14.494489 -11.1847515 -6.8058167 4.350916 -9.513949 -2.3014722 -8.126297 12.377853 -1.2392745 4.0425715 -8.89499 13.218423 -6.7967715 -8.430448 -4.4828196 3.4322598 -0.03983836 4.8507338 20.159658 -6.941736 -9.495543 11.536942 -4.8942614 -5.938273 -2.9381895 -6.197976 -2.6148386 16.723537 4.2724314 2.8473394 -1.5923402 11.305039 7.856381 14.530818 2.1800199 11.184813 -2.9188232 6.607902 -12.071663 5.2586985 1.6332576 6.927965 8.932435	N-(octadecanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine is a ceramide phosphoethanolamine (33:1) in which the sphingoid and acyl components are pentadecasphing-4-enine and octadecanoyl respectively. It derives from an octadecanoic acid.
5460822	-0.4870233 2.2581813 -0.43356118 -3.3256178 0.5355518 -5.7743526 -2.3459072 2.499771 -3.0810795 1.3072615 3.7879188 -4.87764 1.207085 2.3527074 0.43848452 -1.822874 -0.92889565 0.40843672 -5.3900943 2.3868804 -4.6555014 -3.569742 -1.5974058 -4.692629 0.73477066 0.9551512 0.12715 2.6863284 -2.0796282 -2.9191296 -0.97527325 -2.6567926 1.846772 1.085843 0.35663128 1.7473521 0.5758501 1.4614961 0.43643174 3.021914 -2.148172 -0.10894302 1.204941 -1.8758483 -2.4067283 -0.61942154 2.6885996 -0.67240393 -1.9413152 2.7458491 4.212236 1.2232845 0.59103644 2.2990816 -0.068312556 -0.09767452 -0.8513181 -2.7465541 -2.135876 -0.11792758 -2.1076136 -0.8762338 0.8098409 1.1460502 -1.4485152 2.0505548 0.6266495 0.039189488 -0.9478319 1.6133832 1.0965836 2.3124146 -1.7227247 0.16779771 -2.6358328 -1.1454731 -2.0935426 2.0461667 1.5900161 3.7307847 -0.76611686 -2.9555757 -0.07466197 -0.31382605 0.610154 -1.1844416 1.0953768 1.1480091 2.5913496 -0.39395726 -0.5769884 -2.4551916 -1.5182694 0.5816243 -0.70337456 0.8262739 0.5414422 -0.14623359 -4.906008 0.09437439 1.0015457 -1.0016769 -3.338429 -2.5118186 1.4897282 -0.4314493 0.53168446 -2.140971 0.6077771 0.15841892 -1.8875482 -3.1143265 -2.867719 -0.510324 3.6338615 -1.8709044 4.102613 -0.16043517 1.8377653 2.8772497 1.0190219 -0.8815983 -4.126504 -0.86308616 3.4879258 -3.1432776 2.4390707 5.510465 0.6189119 -0.74677324 4.496296 0.7865284 -3.7352378 0.7585506 3.8286912 1.7098963 -1.1499465 -2.1081004 3.6729798 0.3285384 -0.4573691 -0.039762978 0.6687347 3.527674 6.833898 -4.620797 -0.32857695 1.712827 -3.089094 1.3514581 4.5686107 -1.9301833 -6.216631 0.14859414 -1.36793 1.187726 3.5570726 1.1271223 0.4406932 -2.9045863 -2.1030319 0.17536967 -0.9066292 -3.5494683 3.0709481 -3.762626 6.815693 1.879277 -1.5139388 -1.3626621 -0.72310174 1.2281147 2.8653078 -0.57416123 1.2255467 -2.2453277 4.9689064 0.40249625 -3.807824 -3.0850923 5.395752 -0.773206 -4.610273 -0.72142404 3.1202972 0.5040056 -3.5505607 0.6240695 0.2637065 1.6782175 5.199587 1.4233739 0.5050483 -2.1264143 -4.280281 0.52978766 1.3186903 0.8726281 -0.20980012 -2.181546 -2.0535874 -5.1187444 1.0697111 1.3056917 0.69547236 -0.43254715 1.3299401 -0.35238388 4.067287 2.1117404 -0.43759707 2.527298 0.38835776 0.8807561 2.2721355 1.2729099 -3.2687135 0.9985094 0.63265145 -1.3378549 0.41775745 -3.3697941 -3.9591784 -0.042028546 -5.9124355 0.21861179 1.9348127 -1.45605 -2.4014988 -0.17808858 0.68983966 5.7560215 -0.6390421 -2.1084394 -0.37445068 0.31682575 0.2915089 -0.26632887 1.1052442 -0.45157242 1.4998556 -1.6262401 -1.1431879 -0.2599467 0.7930904 -2.6417668 0.45300218 0.23543982 -2.4339156 1.6250311 1.8492843 4.0761228 -0.1043655 1.3255411 -3.0113528 0.33690047 3.143397 -3.8806024 0.6832422 -2.5015872 -0.033979844 -2.6649506 -1.7093371 1.477234 -2.2353287 -0.06160073 0.6513355 1.2507101 2.2391675 1.2150475 -0.39719307 0.026057407 1.3375894 5.1355853 5.9634166 -2.3506315 2.552334 2.3754594 -1.0368257 -0.62141615 -3.9205744 -4.5316243 -3.2407262 3.0764189 3.9514651 -2.1029603 2.63616 0.22325888 3.3806238 -0.41685838 4.540082 0.7137863 3.589242 -2.1138616 -0.18549787 -3.110022 1.0254563 -0.116220504 1.8790121 2.0136838	L-tyrosinate(1-) is an optically active form of tyrosinate having L-configuration. It has a role as a fundamental metabolite. It is a tyrosinate(1-) and a L-alpha-amino acid anion. It is a conjugate base of a L-tyrosine and a L-tyrosine zwitterion. It is a conjugate acid of a L-tyrosinate(2-). It is an enantiomer of a D-tyrosinate(1-).
43594	-3.308345 6.8724866 -5.6558867 -3.7370744 -0.20409283 -10.656749 -8.611804 2.888082 -3.4058719 5.5610676 6.412453 -9.369881 -0.57650363 7.1315045 2.3660636 -4.8039746 1.8196354 0.17731194 -10.597612 9.552326 -7.126541 -4.2577157 -7.2675385 -9.349287 -3.5730426 0.61684096 0.91909206 5.6393466 -5.706527 -9.443349 -1.7242409 -0.90978277 2.034264 11.493581 3.6997154 7.1630955 -0.047092125 2.710788 -0.6025059 2.4232523 -5.566509 3.6905427 5.9470673 5.8028283 -9.245431 -0.4006726 11.740728 -5.671807 -5.1468053 0.87771845 10.596733 1.8808067 5.424631 4.911016 0.565568 0.71038234 -0.3242948 -1.3115348 -3.4189298 -3.46857 1.0328484 -7.573597 0.7438098 8.521545 -8.064254 3.397151 0.07118143 1.5326866 -5.280167 5.4298153 1.764981 4.948002 -7.7531877 -4.0513597 -5.755441 -3.1740222 -10.680947 5.7735133 8.689293 10.505971 -1.0293944 -6.1714344 2.6766632 7.3968935 -1.2731283 -0.2115663 3.2339678 4.773909 13.931616 -5.600812 -8.061361 -5.373559 -0.8934661 6.97373 -4.9940076 3.585 3.9749126 -4.3503194 -6.7867985 3.166684 0.9259359 -4.591962 -9.838728 -2.1637373 4.964691 -2.6976333 -2.2201412 -1.4414138 -3.8391502 9.235189 -4.4438167 -3.958959 -9.700526 -6.2165318 6.0999627 -4.7866716 4.3368745 5.3347697 3.579272 10.786296 3.034696 -3.7723558 -9.999832 -3.3248696 10.81861 -7.762615 16.512974 6.3416724 0.10641966 5.2986746 9.06313 2.903433 -13.221519 9.525562 14.373481 -0.41746092 2.1695032 -4.349529 9.439089 7.533995 -3.930456 0.035422254 1.5789403 5.0554776 16.760538 -7.313551 -6.681299 11.791377 -8.155434 1.0509845 10.733451 -6.110844 -9.769888 0.83216375 -1.7549826 -3.5282543 7.5467815 3.590494 5.9003882 -11.458358 -7.205658 -0.91229004 -15.17269 0.17605582 1.7374481 -10.826642 20.812191 5.719525 -4.214722 -2.7840097 -0.5159758 -4.2773895 15.1496525 1.3153572 2.738805 -2.476022 11.6075325 8.697481 -6.017898 2.3157184 5.3618383 0.41374514 -5.0601897 -3.108152 5.1312943 -0.42900258 -4.636938 5.176707 -0.31356177 -0.367971 16.703104 0.9557897 3.9184303 -4.4825687 -4.816576 -0.7046199 2.7135434 0.99697447 1.4603993 -2.3373482 -0.6901245 -13.882213 3.0332804 7.6128287 0.41711885 2.7831964 4.990235 -5.204254 8.567945 5.0696673 4.8365717 5.5889273 6.319025 9.679369 7.351801 7.967952 -5.5294247 2.824833 -1.3162597 -2.4627483 3.663397 -8.354373 -8.101153 -1.2410367 -15.32917 -4.021905 6.103627 -3.1942544 -3.7461364 -1.0057261 3.1209338 10.050506 -0.9103547 -3.5530024 -0.05603417 3.5626988 0.65975773 0.48804295 0.23291115 -0.9319997 1.5671738 -9.130543 -5.859185 -1.5951488 -0.18983172 -4.0801544 8.667027 -0.4621489 -6.443898 -0.44396353 9.006829 9.709638 3.025773 -1.3070114 -6.8658276 2.8080792 8.821643 -7.461309 0.722071 -8.434543 -0.3572926 -6.903251 -9.36615 1.828623 -5.241841 -3.876374 2.001928 5.8833213 6.665197 5.1436634 0.27353865 0.10922252 5.021753 13.138336 14.705312 -4.6287875 1.2632279 -1.6980356 -4.216766 -6.0314465 -6.798235 -5.118226 -3.1620684 7.2064986 8.397491 -3.6824813 5.37145 1.6844201 4.847616 -0.9600769 10.022601 -2.8218434 9.253125 -3.1900458 3.4409883 -11.529842 1.7196394 5.015472 5.0688057 4.963626	Cefonicid is a cephalosporin bearing {[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and (R)-2-hydroxy-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefonicid(2-).
52921886	6.1922345 8.932596 1.4133703 -7.684878 -2.7394173 -8.657868 -6.748862 5.361159 -9.061525 6.2176657 11.365242 -8.371526 5.039134 2.1682177 1.6658466 -6.8763013 5.32494 3.2706523 -15.331554 4.569533 -4.475306 -7.674973 -2.2558887 -10.007216 -6.3349304 3.6807866 7.55984 10.776849 -6.4361734 -9.093192 -1.2365489 -3.7828252 -2.8407469 6.6194706 12.161209 7.850134 0.33388168 5.8950057 0.7872442 5.385066 -0.3151547 -3.8553002 -0.025649443 -1.1221485 -7.332979 5.013917 -1.6875626 1.7699418 -3.1906796 1.7406013 7.0568075 5.3841877 2.7192626 5.6901083 0.50963247 -2.8801048 -1.6228495 1.2262312 2.6045907 -4.9590163 0.7101827 -7.0695376 0.7365227 8.82854 1.182468 1.3548139 3.8427076 0.09798899 4.8068094 -6.462826 7.204003 1.0785834 -7.4443874 1.2594503 -3.5416257 0.31366774 -6.9857783 6.303986 2.6263735 6.1348286 -5.244694 -1.0719142 0.56388557 9.991575 2.253724 -3.166952 -3.9161866 -0.06401822 10.006267 -3.0978343 3.4352837 2.7839575 5.4994583 0.59667724 -0.41653514 2.5677044 -1.0205002 -0.8386803 -2.4335804 2.7401712 4.887377 0.35134178 -6.25719 -3.735814 -4.1188307 5.0933557 -3.3900547 2.325162 2.820856 4.5049086 -4.020382 -1.0309037 -10.523981 -5.280693 -0.16870505 -1.1544706 -6.2178135 8.163052 4.926627 10.153838 10.466652 -0.28432047 1.9715788 1.2031149 5.839172 -13.29297 8.988566 9.805299 -3.3514776 5.546306 8.366911 -2.781427 -5.914832 4.06793 7.936325 -5.7608776 0.76613986 0.22528082 14.265804 3.4496098 -2.2591467 0.8430872 2.955088 5.786269 8.927628 -15.491348 -5.345691 6.9110785 -5.0354977 -1.47516 -1.747452 -1.6957812 -9.133663 3.9114442 1.9410658 -2.5414019 0.8985493 8.90378 13.31067 -1.6811881 -11.279975 6.9792585 0.5634352 -5.618054 8.162681 -0.27772433 6.0158257 9.855726 -3.3828316 4.3213997 -0.8388001 12.333026 -1.163567 3.0074677 -4.7060113 3.4623044 13.540414 5.4780664 -6.312952 -7.463848 3.9363265 -0.5474549 -10.51619 0.023836195 5.725796 3.8348582 -6.2400303 -0.6368894 1.3263477 5.928695 4.9246416 11.624997 2.118121 -4.2527018 4.377413 5.4542828 8.060863 2.5587504 5.660742 1.4126484 0.82351065 2.4597733 1.5277854 0.78573966 1.5143359 -4.7505584 1.521894 -4.414236 5.2644806 -1.7249346 0.24261847 2.957569 6.709284 -5.841395 5.033232 -2.8993683 -1.4677292 -5.840497 6.8701177 -2.956543 -2.09249 9.177947 -5.5079436 4.0759916 -12.576393 4.4771085 -6.393096 1.8763843 -3.7052228 6.281702 2.7778044 3.1543977 -0.6365539 -3.8316383 2.9026692 -4.005445 3.9349732 -4.316362 -6.325776 -8.461753 -4.2020283 -2.000877 1.022399 -4.5652585 2.1327608 5.4015794 -3.3749464 -0.29318625 -4.3703456 6.6454225 7.2416406 2.5275521 0.16795142 2.666463 0.93592393 -5.4542427 8.904207 -0.86917996 -7.50096 -5.173534 4.7549386 -7.7220125 -2.9989128 -3.5970788 1.0590059 4.6506195 9.439325 -2.424206 7.4470196 -3.3004458 -2.9550164 -3.2338514 1.1345252 2.5115201 0.83900017 10.33985 -1.6860007 2.4378283 4.3473396 -2.9290934 -8.747992 7.031352 -2.7786415 2.3569634 7.488179 4.285632 0.5623466 -0.35719955 8.149787 6.5554075 7.135167 2.4265413 3.9451916 -2.1444576 -0.3732245 -3.8733597 -0.084721364 2.6605752 5.4281626 4.3709335	15-oxolipoxin A4 is a C20 hydroxy fatty acid having (5S)- and (6R)- -hydroxy groups as well as a 15-oxo group and (7E)- (9E)-, (11Z)- and (13E)-double bonds. It is a lipoxin, an oxo fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 15-oxolipoxin A4(1-).
11751458	3.638951 6.513018 -4.040494 -1.7588235 -6.0371585 -4.140793 -7.8152146 -1.5983924 2.4365995 9.023785 12.186459 -11.201387 -1.4696869 18.426483 4.345874 -0.53890973 14.6592045 0.086704716 -13.39065 5.941824 -3.195917 -12.780905 -10.57756 1.578342 -8.943317 1.3527486 -3.9678316 17.357628 -0.90000117 -7.698534 2.8499587 0.16603982 -0.34391695 7.3792973 10.670667 1.6710129 -2.450434 4.843491 -3.303099 -0.85603416 -5.152274 3.7034976 13.310121 -6.561998 -0.56137526 -5.0589285 2.890258 -3.8668165 -3.3151913 4.2984986 8.081632 -6.981699 4.501293 2.9373126 0.4917787 10.356706 -2.9203415 5.516654 -2.5062175 -1.1106058 6.7396626 -7.624518 -7.2727585 14.208199 -3.0773745 -3.6223369 4.2358503 6.8308883 2.665917 -1.5206116 -5.8360453 -1.0002756 -6.67177 -1.2205772 5.6416397 -4.9231052 -1.5578563 17.354689 6.7848544 8.995887 -3.443154 -3.8775768 1.117686 10.300457 1.5701882 -5.619395 4.918315 -7.352361 17.807089 -6.756073 3.0804605 -1.9059985 -4.689816 1.2878628 -4.595926 8.634934 0.2955208 4.4124055 -5.1475573 -2.4030552 -0.7837619 -13.800138 -11.390608 -0.61670184 9.882518 5.9879355 -3.5155747 -12.83758 -4.498297 10.289257 -10.17353 3.6115453 0.9512761 -2.2458699 11.169855 -4.0377383 -0.63697827 -4.6122737 6.6582813 8.759586 3.4087877 3.3958397 -6.928341 -2.830504 11.948925 -14.052748 12.156707 3.8738456 -2.5587 9.375396 2.8175998 1.9122472 -11.118562 1.5722909 13.206083 7.0822935 6.2251973 3.6926384 10.038225 10.789106 -6.016412 0.081275895 -0.8617623 5.520374 1.6672643 -5.993916 -8.316024 4.092619 -5.1954556 -2.1805623 -3.4188647 -1.7853045 -12.829652 3.8224833 4.2338986 -0.76209044 7.7507973 3.5489473 6.11429 -6.5183764 -3.8800318 4.9848824 -7.83458 -4.0403614 -7.491459 -1.8876948 13.043993 3.5042148 -7.328478 -6.883794 1.4102677 5.994529 2.1484313 -1.3766481 -3.8386035 -5.0316005 -1.2621424 6.2128963 -3.9159281 4.9628453 -4.9824424 4.8968654 -12.064572 -2.8329732 5.83374 -1.6555446 -7.4828577 6.139153 1.9095786 0.4409615 8.406264 4.3807955 5.8405833 -6.6774974 2.1358843 0.115252584 9.87303 -3.408918 1.3489839 3.1332874 2.0996354 -1.355876 4.6087475 9.789028 4.8384166 6.6693225 5.6503544 -1.7889936 3.8856726 6.7725487 1.2269597 1.5743333 -2.8151193 -7.8761578 5.2587013 0.8316377 -0.44507563 -2.2432082 -0.58979475 3.9821036 7.844733 -10.118521 -5.000815 -1.1838858 -1.4190242 -11.080933 1.5736823 -0.7489434 2.2683578 1.8857794 -1.118659 2.0814023 6.8612986 -5.2763443 2.213217 4.522776 1.8686185 -1.1604946 -1.9535856 -11.772378 -7.0624695 -3.470933 -10.267504 2.8711264 -7.207616 -5.693573 1.8480947 5.420361 -5.71995 -6.4461927 4.4065843 2.2626069 -1.2807162 2.0621464 -1.3453513 8.076335 5.9065084 -4.9821568 3.9706733 -2.2351491 -10.250031 -1.7401025 -7.837628 3.0928373 -6.232952 -5.263233 2.4150412 -0.7883711 4.463559 -0.4940273 1.6269522 -3.0169303 -4.2076144 13.57692 10.330612 -2.0709932 -1.0850345 4.612956 -2.2540536 -8.186782 -16.669548 -7.557151 -4.9511337 5.0096316 3.2194417 -8.0586195 -11.054377 0.7509713 11.635543 4.0514655 2.8666382 -0.9733505 16.093374 4.087433 -3.4990225 -13.450794 4.1580315 -4.059851 1.1049359 10.707108	Strongylophorine-26 is a diterpenoid that is 15,17-epoxypodocarpan-15-one substituted by a hydroxy group at position 13, methyl groups at positions 8 and 13 and a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 14 (the 13alpha,14beta stereoisomer). Isolated from the marine sponge Petrosia corticata, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diterpenoid, a meroterpenoid, a gamma-lactone, an enol ether, a tertiary alcohol and a member of p-quinones.
21125391	-3.1530104 5.328686 -4.5513096 -1.6437175 -1.6151096 -12.739584 -10.89676 -0.8923982 1.4246882 2.2104094 10.411107 -9.293955 -2.8899653 18.981865 9.3562975 1.9225256 9.778652 1.3745039 -18.281681 9.931601 -2.338077 -10.364805 -4.878412 -4.88953 -3.4384592 -1.6188102 -5.4142127 17.019714 1.0063977 -4.8368144 6.387681 -5.6752234 5.97774 6.275549 5.6109834 3.6155262 0.6928497 6.701653 -1.2623543 -6.8165207 -5.749551 7.3120317 1.2917988 -8.898398 5.9600782 -12.807683 10.704146 -9.78244 2.7639906 8.311732 10.167742 -6.4945717 9.504264 4.662724 2.3994417 4.435144 -10.740736 -1.7010659 -7.5535555 -0.92005575 0.1852323 -4.303937 -6.502809 10.662317 -0.5041751 -3.04121 4.1213093 3.416437 1.2496178 3.278789 0.1539217 -0.24126318 -3.1514544 1.0656719 -0.11242876 -4.3250604 -14.802748 18.899279 11.669843 10.560239 -2.872937 -4.1386395 2.0518231 2.6908815 0.6327877 -5.9686995 0.61908185 -11.581392 19.249453 -4.7116528 -4.7183514 -5.939516 -1.3643396 -0.47270018 -2.6395452 3.895336 0.9681345 2.9805849 -2.9778104 -3.6915119 2.398804 -14.843391 -11.686269 -6.2641115 8.138495 6.394067 -1.082088 -11.723859 3.5741012 3.6175208 -3.4651196 -2.691387 -5.0007424 -1.1078553 14.024429 -7.730583 0.5367061 1.6314356 6.93532 7.0955234 5.051183 1.7505257 -2.7668066 0.32495642 14.395721 -16.919615 13.063044 8.317145 -7.712026 5.737857 3.6245482 3.7673826 -15.52966 5.8706074 17.185558 9.764363 0.094302565 -3.7624068 4.347001 13.030989 -4.504206 -1.0919758 -3.5450795 4.767637 9.530033 -9.25874 -2.3083966 0.8783428 -13.054958 1.16761 7.3142667 -4.0516596 -19.785475 5.5238724 -1.8983146 1.9460949 10.458933 -2.0038323 4.068637 -12.162988 -10.152525 1.1697124 -2.2738595 -4.8142786 8.640491 -4.4710903 16.272846 11.08703 -7.3007855 -7.062418 2.3992488 5.4644504 7.3697224 0.36541325 -1.0528029 -3.6283917 3.8001294 6.965912 -6.1686907 3.3680797 3.1015112 1.1141847 -12.505573 -5.6263413 4.66577 -3.5164237 -9.75885 4.6420918 1.5949829 3.5271313 6.007616 -3.205302 1.306632 1.0950054 -5.2522664 -3.7353318 8.448811 -3.6816216 0.60136724 1.7371709 4.305515 -8.237442 4.5189314 8.26794 3.2447863 0.46426326 -0.72613376 -1.6512816 5.0412097 4.6890926 -0.7504564 4.946262 1.4947248 -6.2472706 5.110618 5.990636 1.279914 3.2314658 -3.7079024 -2.128484 8.520882 -11.476034 -8.668047 -3.1887598 -7.9377303 -6.025459 6.069086 -3.1389594 4.4135394 -4.4734287 8.63702 10.395964 6.502425 -2.394884 -1.2122111 2.7579708 -4.631351 2.5674152 -4.5883894 -5.1561537 -1.7564154 -10.426224 -10.345284 0.87435925 0.9484251 -4.314501 6.918559 1.1757927 -6.8723736 -3.788021 2.8488977 10.730544 8.184895 2.4018888 -4.998101 0.28412575 5.6335135 -8.743189 -0.20047095 -7.7797065 -5.3147354 -6.8311515 -7.272645 3.015521 -12.03217 -0.97835314 -5.588829 1.923973 3.0684652 7.175441 3.109277 -8.796728 3.6207578 12.974404 15.007812 -7.579146 4.150957 6.1340413 -1.6658974 -2.082177 -20.800428 -8.297953 -11.036788 14.42749 7.3915825 -9.308501 3.91721 -3.5819535 10.52357 0.0034727901 1.5338205 0.48258352 13.442023 -4.2480555 3.0250907 -11.118776 -0.29671484 -5.3080196 1.6654104 11.970166	Interiotherin A is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a lignan, an oxacycle, an aromatic ether, a benzoate ester and an organic heteropentacyclic compound.
5319013	-3.2833955 2.3480008 -2.4632392 -4.0010514 -2.060869 -8.42252 -7.068921 1.4358187 -0.86303025 2.2877495 10.433907 -10.287832 1.4639201 15.515106 8.685946 -2.076443 7.048734 -0.21677601 -15.497173 4.323765 -2.0851643 -7.314119 -0.09210637 -8.045569 0.0243579 -2.6534395 -0.68035316 12.45842 -3.0322719 -2.755418 0.6631389 -0.59932333 5.2312346 3.524417 2.6501684 5.297212 0.50976396 3.3583312 1.7179012 -3.8601236 1.8252028 2.3671243 -1.7190027 -10.856472 3.4593952 -4.8293195 8.5876 -6.1095147 3.3250186 8.16046 7.527602 -2.664382 5.66284 7.5072966 -0.015632562 2.5429513 -7.0303974 -6.3311014 -5.089794 -3.0626867 -2.5428753 -3.030924 -3.2053945 5.4872766 -2.554772 -1.5817312 2.7568927 1.132276 0.36927736 5.8991103 3.9976888 -0.98427105 -3.0747514 1.6241087 -2.8173444 -4.4389763 -9.716791 12.980056 9.820516 8.071266 -1.3137193 -5.457404 -1.2834988 0.62203556 2.338123 -0.82037413 -1.3889686 -4.8058615 11.692041 -3.4391518 -3.5202985 -5.724442 2.3023963 -0.16214035 3.003453 2.324198 3.3111935 1.0777053 -2.8367677 -0.9571456 -0.1822111 -10.1652155 -9.4677305 -4.0732327 4.3188014 3.9021776 0.5916839 -7.071349 3.785467 -0.9309957 -4.448968 -2.2624335 -7.0844393 -1.3898476 7.3865776 -6.1644278 1.2505533 -0.5396267 3.5975077 9.336616 6.8256183 0.53834915 -1.9088795 -0.8429806 8.951198 -11.107298 7.5177264 6.3359118 -5.7667274 4.3474255 4.8542175 1.5229259 -11.295554 2.834653 13.548975 5.6462135 -1.9138019 -2.01255 7.2316313 11.242111 -7.1187654 -2.7999394 -4.5179715 6.54004 11.081647 -12.407471 -1.6596289 -0.15125582 -9.383451 1.9991473 7.544048 -2.876249 -18.528717 5.3447475 -2.0904808 2.3425477 7.9774537 2.7797003 3.68415 -10.587533 -7.08543 1.5471784 -2.1215549 -5.9381156 10.627713 -3.989236 10.920208 8.444383 -4.527074 -4.0400295 2.0966427 4.6271615 6.437461 -1.0492021 0.5987148 -2.8751512 6.7800074 4.3422813 -5.664615 1.9447973 5.4631424 -1.5469152 -10.189103 -4.900789 5.4688325 -2.8630462 -7.834384 4.533098 -0.07534959 1.5741029 4.098242 0.12824282 2.5797002 -0.039845675 -5.408582 -1.2039244 5.9361696 -3.8341804 -1.2976782 -0.73702437 2.3660622 -8.068117 3.3779535 4.6529446 -1.366034 0.0559505 -1.0549742 -3.0034504 5.403042 1.9748731 -3.964313 7.4008517 0.7046432 -2.787103 5.7036386 1.6425036 0.8362414 4.9922886 -0.26447833 -2.8406358 3.0884986 -7.1943483 -7.2274065 -0.81824845 -8.603836 -0.7063739 8.593826 -2.943186 2.1958547 -5.088522 4.291489 10.49308 1.9148891 -4.9234185 -2.7578824 0.075015366 -2.9666998 -0.13923532 -0.55195546 -4.7210436 0.76302767 -4.514798 -4.9963202 -1.6006253 1.130553 -1.092939 4.2244716 0.31719857 -3.8831613 2.1161745 0.59460634 5.9292674 4.9040046 -0.097081214 -4.023565 -2.5463226 2.6146448 -7.262735 1.5758674 -7.295093 -1.838723 -8.665808 -6.745809 6.3946004 -8.067575 2.5055242 -1.584203 2.6477304 0.76631135 5.798152 2.8113537 -4.4769716 1.5747745 11.942525 11.092544 -2.069861 4.6657023 6.684988 3.943194 -1.0904783 -13.760627 -4.8498087 -9.207706 7.767082 7.3525496 -6.173471 4.9371414 0.5969484 10.3542795 2.1893177 2.6804447 2.5294542 10.0624275 -2.2204933 2.205412 -6.242535 1.671319 -1.2503837 2.4453955 6.7481337	Licoricone is a hydroxyisoflavone which is isoflavone substituted by hydroxy groups at positions 7 and 6', methoxy groups at positions 2' and 4' and a prenyl group at position 3'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an antibacterial agent. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.
70678957	-3.393774 12.116024 6.591003 -0.1292296 1.0309429 -31.728085 3.3174348 -1.610899 19.76454 6.0782495 -2.2116442 -8.429948 -16.745373 14.226371 8.689333 -3.6119325 9.071371 -12.960042 -39.283783 17.875664 -9.116784 -22.883835 -16.72013 -7.0265446 -15.244623 4.394046 2.2012944 9.133753 3.1972282 -8.252113 3.5806682 -1.9116249 4.6753807 13.541779 28.438536 -1.4661388 -8.1514435 15.3742285 2.640136 -0.5407368 -18.803783 4.874009 -3.7871952 1.6707981 -3.9916022 0.39239505 -1.7597741 10.629062 -0.9249739 33.136395 10.272929 -4.85446 15.5132885 0.026206076 23.58253 1.4161173 -7.068506 14.761523 -6.150411 -2.430418 5.875409 -11.80611 0.33437186 8.950149 -8.566689 -1.5030234 5.4856033 7.73458 -2.3437405 -13.347724 0.74034107 7.1967425 -13.845342 7.753628 1.4501628 -10.686829 -25.41653 18.678486 -2.0970654 3.6605778 -12.892606 -10.762503 -7.5291705 4.0627513 7.560496 -2.273604 14.780974 3.4042351 11.014385 -6.0437355 -1.4688907 -1.6885259 -1.3473239 2.886044 -1.7950613 -8.484967 12.414414 5.887663 1.0892042 -6.0488415 14.594051 -1.8031492 -20.996672 -0.06301914 16.26815 7.8143764 -0.31155926 3.6044726 2.535852 5.4834037 -11.084078 10.612465 8.4887705 -4.1222506 23.07328 -15.369382 -6.9989233 7.1423416 16.574408 11.97114 15.331097 5.321482 -18.720263 -5.7840695 8.48173 -30.917387 24.02244 11.520607 -20.650717 11.718674 -1.1371362 5.244392 -17.439478 24.177254 33.989307 7.961732 9.303089 -5.5043993 21.470234 21.369911 -13.906565 0.4968949 6.7413893 5.218855 33.75835 -8.728603 -13.117039 24.053043 -20.169027 4.0118027 15.208189 6.534908 -14.457532 5.380625 -1.210353 9.990292 28.821922 14.700659 29.409409 -7.2683797 -27.105133 2.7965765 -12.066319 -0.25493532 8.751352 -3.3725994 44.796658 11.02124 -15.358898 -0.9984036 12.669876 17.894989 11.79585 -4.091743 -5.035163 2.3316348 17.22389 17.446362 -3.8980718 -1.3020898 -18.188824 3.6183407 -15.62722 -0.66135013 1.2387086 -7.204444 6.223117 -13.491872 4.9439397 -2.3701167 9.499667 8.596715 3.2955723 11.295218 1.6395028 11.81769 2.1519325 1.2902813 2.9930818 3.2930083 3.261167 -1.2675201 8.904123 20.725903 9.097418 -1.1833203 -5.450481 1.205718 -0.4498336 13.119583 3.6523185 -3.6712048 -13.221715 -6.584125 -9.119698 12.42245 -2.0777938 1.5108235 6.9118385 -11.161158 -4.2815723 -4.2798505 1.0438029 14.779249 -5.638814 -16.533646 -15.279487 3.3323288 8.961807 5.6499343 1.3392518 4.0372806 5.9776654 4.0245633 -5.0741825 1.1301783 18.17999 -1.0408566 -21.295368 -9.642416 -7.0184417 -3.7287374 -2.257843 -1.960199 13.978874 4.861188 2.3389492 -11.206755 -3.3102665 -4.4308352 5.060199 5.0012927 -11.375593 9.724823 12.127489 14.093469 -0.46660444 -23.400225 -10.959175 7.197798 -13.177996 -8.826833 4.345752 -0.8312955 2.9437404 -6.425428 11.641613 7.0171337 14.478106 -1.6317037 1.7034541 0.67813325 0.49527237 0.42841062 24.18914 22.731422 -1.5549942 -10.703252 10.733211 9.713784 2.0180745 -6.2063413 2.574986 0.17021903 15.150834 -13.692363 -10.2372875 -7.937366 19.374168 6.176883 4.610381 -8.426955 27.02893 -2.0405216 6.544298 -21.72089 -3.0330954 -6.8009157 12.12527 5.427622	Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-glucose backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has a role as an epitope.
91825738	8.249552 20.533537 6.5249104 -8.564663 7.1400914 -24.639074 -4.498731 16.528097 4.1506085 13.574102 17.235146 -15.416766 -2.5828106 6.8075705 5.1628757 -11.206687 4.243223 -0.9030421 -31.907661 12.044879 -23.004946 -19.497784 -17.657112 -17.740622 -17.016584 7.827944 4.6234303 17.628344 -9.037312 -16.298338 -0.8788061 -3.730679 0.9675905 16.450407 19.446983 9.172192 3.249937 20.351093 -1.1267821 6.579524 -14.630425 -1.2957809 -3.8735278 -8.199559 -18.687664 1.4174014 7.9403267 0.24509236 -3.6640668 9.132697 23.120821 -0.17905901 14.15843 10.6431675 18.985836 -6.349662 4.555138 -1.9879256 -9.479857 -12.518139 5.9701896 -14.200158 10.612173 14.706851 -1.7394503 -0.5149815 8.399387 0.59928495 5.186499 2.088643 0.51087266 7.4785643 -20.383406 8.147223 -2.8857045 2.7080464 -18.216602 7.9796467 6.326787 6.314294 -10.105943 -11.286719 -1.2960649 8.258997 3.327966 -3.8676226 13.920839 9.401684 17.797005 -8.288518 -3.9384341 0.14736924 5.903868 2.7657287 -7.5276027 1.5385146 14.655994 -1.8398038 6.210247 4.0977645 10.696815 9.2831335 -11.37512 -2.4734206 -3.7620223 -2.7946727 0.075269446 -1.1044801 7.3076973 22.854122 -19.522337 -5.048069 -13.335205 -2.4349275 15.796185 -0.029806957 -2.974311 1.1254016 14.999433 13.3885145 20.621433 -2.2811003 -26.034878 -1.1555676 11.387654 -24.029108 29.331049 17.926807 -2.4858103 20.694502 14.976427 -0.5898704 -18.345 19.103199 24.995274 0.8777073 7.8286185 0.18265638 28.60936 14.2582245 -2.1806674 -6.747989 3.2562587 17.395987 28.448612 -24.166548 -4.101978 26.949444 -22.274588 3.535962 14.870677 1.6018484 -23.907421 2.0994277 -5.8266625 5.0098515 19.186367 21.800138 23.849133 -10.310837 -14.80859 2.9853523 -20.67369 -12.350953 10.386281 -12.409885 28.172426 12.021419 -19.099325 0.32060754 7.445713 14.66297 10.953785 -6.944346 0.804556 -6.707795 25.507847 11.464473 -0.935543 -9.456797 2.0531452 -0.43584716 -8.363361 -2.7455702 12.659507 1.0422395 -3.798973 -2.276221 5.288939 1.5021935 14.760917 15.562937 1.2740264 -2.595524 -7.689673 4.5953465 2.9702542 -2.511661 -2.6097608 -1.7499669 -9.968302 -11.220388 11.437371 18.15627 3.3681023 3.0556312 2.8595774 -2.8727233 13.784028 14.187239 2.3203087 2.4546003 0.55458915 2.6778111 -1.6472622 10.737597 -5.594733 6.5293374 14.105966 -1.330875 -3.0566509 -6.9578214 -8.873169 8.198755 -19.849041 -10.48194 -4.910875 0.51470196 -0.43709043 -0.8214096 -1.3523023 13.673753 -6.203388 -8.0123 3.2405748 1.4557831 20.23457 -4.8731966 -2.758531 -4.7294536 7.839826 -0.14651346 -0.18040243 -7.9109845 14.9937105 -0.5689238 2.9705043 -6.3428683 -4.4927998 -0.2996472 15.2143755 8.246392 5.755804 0.8312412 -2.9609907 7.4347196 6.507284 -19.69486 -5.5120697 -4.174329 0.05502352 -9.13081 -2.4022 -4.5758843 8.442554 -3.066856 5.574679 2.699716 11.770186 -6.8430257 0.09638676 5.3686185 13.821446 -0.25506565 23.533102 6.0327654 -1.1263884 -14.219186 1.7786431 2.9193082 1.3412546 -7.1714406 -9.067905 0.8352916 15.700681 -7.9849443 -0.07908876 -7.9996243 8.504087 -4.8799167 18.22698 1.3853047 16.383142 -7.9020743 4.1426234 -19.947178 -3.2016664 9.314701 6.5593724 9.004068	3-hydroxyoctanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyoctanoyl-CoA.
86289732	2.9104502 5.324276 -1.241169 -2.5617013 -1.7456604 -7.6332636 -5.7586465 1.6619897 -0.5338407 6.3207307 0.6772025 -4.117159 -3.797023 4.8508134 0.9348 0.3995994 2.5391045 -0.5557884 -9.723436 4.8401055 -8.204619 -9.225413 -4.7861753 -4.8091927 -4.9956207 3.663218 2.0659695 9.526391 -0.83670056 -6.0073214 0.46974966 -3.6275053 -2.292951 5.6167564 8.848785 0.43278798 -1.4280144 6.732213 -4.60285 1.8287914 -4.6130853 0.7717772 4.539157 0.014885943 -3.8654468 -2.984232 0.27294308 0.36401734 0.14185017 7.6689396 5.9398613 -1.2712358 6.745236 -0.9489701 4.855243 1.2480497 1.8841217 2.792594 -2.6979923 -1.4394106 4.683903 -6.8369927 1.8836882 8.209562 -0.71415526 -2.1760862 2.785141 3.0766327 3.074869 -3.7447367 -0.9812043 5.9640408 -7.157638 0.72837204 -0.5397805 -2.2842407 -3.1892636 5.6609254 2.1562555 4.769509 -6.123113 -1.8136084 2.039954 4.253777 3.497771 -7.418916 4.90212 -0.5783921 8.693486 -2.9239495 0.5739732 1.4276818 0.34811357 0.19204836 -2.6865358 3.7461712 -2.705114 -0.20276806 -1.0981182 -2.214312 3.5688787 -3.3717415 -7.667931 -3.6939077 4.643853 1.649245 -4.1205907 -2.2438078 -3.3988225 5.9123564 -4.587883 -2.1067774 -2.3019779 -0.22018331 5.7497835 -4.3835516 1.0397272 3.252726 5.1841598 3.2726307 4.3556075 1.1333452 -4.29893 -1.2316389 3.84405 -9.152853 10.696851 6.3444543 -5.7280097 4.872488 7.3020973 1.127898 -7.978698 5.2605915 8.018096 -0.7305725 1.8930542 2.4952822 7.853234 3.837875 -3.3872766 -1.9543823 -2.0708613 4.6925344 5.871602 -5.481189 -1.4741946 6.154924 -5.8912764 2.6687431 0.44715562 -0.66681534 -8.821389 1.7531585 0.12166393 -0.6606749 8.071126 5.659887 6.907063 -2.97688 -9.795169 1.3228421 -3.3545103 -5.0219684 -0.30107674 -3.7751086 8.853976 3.9273653 -5.7631865 1.3436222 -0.44252348 6.6102557 1.5923629 0.9801686 -1.8331771 -1.3683947 3.715388 7.128598 -2.1498828 -4.5279794 1.6414841 2.503572 -5.956215 0.012270048 4.7306905 -1.8465626 -4.358142 1.080923 4.2117825 5.464672 5.51336 8.026922 -0.4284606 -0.48223338 -0.3690125 1.8752983 3.3101676 2.4858453 1.9557265 3.0809515 0.63130915 -1.8497298 3.587565 6.411123 3.720778 0.4840492 1.0484345 -1.8975148 2.04476 3.5649734 1.8735883 -0.369158 -0.20299926 -3.9573307 -0.64378154 1.6334217 -2.2619567 -4.1061306 -0.205908 -5.1495132 1.4886811 -2.1163962 -0.6955931 2.9791563 -7.493715 -3.9092088 -5.2593822 1.6661543 -2.660166 3.4785707 1.3502381 0.8659339 1.4478924 -2.8856244 2.9491515 0.16887416 7.1785665 0.12884472 -4.4568067 -4.4551554 -1.5210453 -1.5318903 -1.5646845 -0.8042142 3.4051294 -0.74099815 -2.027524 0.85563654 -4.096771 -3.7707853 5.9569716 2.959458 -1.686106 5.454067 0.9836259 2.0577006 7.680073 -5.434643 -2.459113 0.8956281 -1.9875574 -1.8128926 -2.2054274 -2.873382 -2.4954264 0.6427141 1.1198026 -4.7305083 5.549289 -0.28919387 -1.5943828 -1.4210465 -1.9193728 0.11858168 6.738309 0.15575369 -0.59720474 -4.350891 -1.2375319 -2.7156413 -5.987078 -1.2293403 0.6133516 1.604017 4.1595607 -4.5718436 -4.866122 -1.3665541 5.341749 1.381192 1.3790708 -1.6320517 9.766577 -4.616961 -2.4979715 -11.064357 1.701213 -1.4353236 1.2468178 5.4115586	Dihydromonacolin L carboxylate is a hydroxy monocarboxylic acid anion that is the conjugate base of dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a dihydromonacolin L acid.
21126521	-2.7521012 5.8122153 3.5026038 -0.27087873 0.72530854 -17.517529 2.028858 -0.7271443 10.5153265 3.866263 -0.590683 -4.69747 -7.5353446 4.685976 3.7816615 -1.6227127 4.400619 -7.7226243 -20.280285 9.255529 -4.651026 -14.09407 -9.6657095 -4.783852 -7.577389 2.1845257 2.7661164 4.871943 1.5171727 -6.018652 1.8328133 -1.4839565 3.2340827 7.8509774 14.077878 1.1348426 -4.1756477 8.409344 2.8220565 0.64316356 -9.513257 3.76189 -1.0776534 1.3388935 -3.206098 0.29664394 -0.28162125 5.712321 -1.2045673 18.004267 6.3644185 -2.3008249 8.570698 1.222569 13.384496 0.22230981 -3.0379663 8.496222 -2.4383204 -1.9439628 4.465403 -6.3731027 1.6812776 4.425059 -5.728406 0.4613417 4.096507 3.5510724 -1.2342583 -6.726419 1.5613424 4.226889 -9.121444 3.4891093 0.2938763 -5.231242 -14.228342 9.245554 -0.9381458 1.7009411 -8.236179 -7.0451517 -4.893903 2.5701547 4.497801 -2.1433365 8.137032 2.2365417 6.9072857 -2.8636944 -1.2964586 -0.3790295 0.18377727 3.8861623 -1.3760153 -3.2869532 8.414808 2.5398567 -0.38352722 -3.1981668 7.9770207 -0.44622272 -12.092664 -0.716269 7.9563146 2.9648066 -1.1668825 1.8736503 1.9121376 4.3502665 -6.6711283 4.659981 2.9798687 -1.982728 12.3157835 -8.447317 -3.3784652 4.862815 8.819742 6.832834 7.771164 2.1749978 -9.815987 -3.6284885 5.3704557 -16.023691 13.742388 7.438698 -10.654059 7.7557883 0.063385844 4.883779 -10.843662 13.569562 18.433414 3.3033304 4.515455 -2.6536517 14.458909 11.655203 -6.0465946 0.12395858 3.2279313 3.9275541 19.134075 -6.9190106 -7.024159 13.852621 -10.860406 1.5955778 7.795208 3.025146 -8.983206 3.893345 0.28858566 4.723792 15.620548 8.16426 17.078577 -4.3215203 -15.95384 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761301 6.897123 -9.139837 0.22647747 7.0527883 9.7075405 7.4859667 -1.773582 -2.4071786 0.81681323 12.203008 11.400011 -2.872544 -1.1672814 -8.750936 1.4946773 -9.038385 0.3749206 1.3500116 -2.94078 2.5824156 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843717 5.0569954 0.85266775 6.704564 1.728485 1.5980117 1.9822819 1.552204 -0.14186186 -1.682064 4.4807296 10.877142 3.9080217 -1.0427881 -1.3622355 0.1777792 -0.062051885 6.449244 2.3461246 -1.7293985 -6.1820164 -2.7358017 -4.2968283 7.596896 -2.6345282 0.23651484 4.796244 -5.3888125 -1.4797317 -0.2934805 -1.5379779 8.467896 -3.480579 -8.040956 -8.264466 2.477348 3.441598 3.7281 0.26460582 1.7389762 1.696367 1.6407659 -2.310881 1.1179405 9.084192 -0.43181366 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.058815 -2.3584864 -1.6958416 3.170474 3.3312511 -5.233431 5.3067565 5.567305 7.595414 0.33708924 -12.406346 -5.8342023 2.9383245 -5.8786907 -5.271617 1.89013 -0.63827217 1.4325509 -3.1957688 6.542481 4.4008646 8.259334 -1.655598 0.5005607 0.9875789 1.3756037 1.0814248 12.558052 12.680697 -1.2648215 -5.720703 6.4863915 5.8496084 0.10633218 -2.237974 2.233167 -0.13860722 8.389277 -7.747737 -4.6967564 -3.446256 10.187838 3.3643856 4.793342 -5.7690587 15.4875145 -1.4218298 3.537374 -13.252861 -1.9819783 -2.9422777 7.213277 3.9777708	Beta-D-Galp-(1->6)-D-GalpNAc is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose resicues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosamine.
97783	0.9800113 2.5886185 0.07377124 -3.7040029 0.44898948 -3.810105 -0.7964305 3.6008675 -3.2416315 1.863211 2.8354235 -6.172559 0.75459933 -1.703936 -1.3819132 -2.114755 -1.0591551 1.9458785 -6.168137 0.590339 -4.1068025 -3.7945209 0.03680384 -7.701159 -1.7265747 3.7974582 0.90998524 3.9567578 -3.4908233 -3.490827 0.4100498 -2.9452875 -0.12362413 4.0493655 3.4406192 4.1122746 -2.8062937 7.1059375 -1.2923492 5.3320384 -1.9337069 -4.1592455 -0.32895124 -1.2801739 -5.7554855 0.3721342 -1.4027257 1.9703176 -0.6500028 4.398448 3.895 2.4902506 2.55335 3.666009 2.9864235 -2.896617 1.3078917 -0.2890007 0.6862745 -1.8010781 -1.3512858 -6.5965314 1.8948611 7.4156733 2.3678503 1.2006068 0.58446795 -0.78490144 1.1598153 -0.55543 0.5662907 -0.31618258 -3.056354 2.8414211 -1.5066872 -0.18925998 -0.79921705 2.9129336 0.751111 1.1166725 -4.3544145 -1.5364733 0.44702893 4.0349846 1.6155463 -1.8322406 1.5218678 2.178119 7.011727 -2.354476 1.5665288 2.68765 2.275749 0.05443147 0.73825514 0.6134175 0.49192536 -0.50273615 1.4843032 3.6865382 3.173904 2.5959992 -3.3932042 -1.6578091 -3.951323 2.4964375 -0.74461424 2.1927822 1.0656849 4.661631 -2.8229535 1.7829156 -4.2512283 -0.75436616 0.48912922 -1.1694729 -0.40616482 3.095147 3.7031286 5.562522 5.5843515 2.7110572 -4.514572 -1.0260649 1.4766873 -6.640009 4.3751388 6.5863504 -0.15758963 2.3701403 6.7710357 -2.394596 -3.4061108 2.7025018 4.647428 -0.9598326 1.7302558 1.4504585 8.899716 -0.76193297 -3.9479482 0.83274716 -0.039010763 3.5380871 6.971202 -8.933901 -3.080329 5.155527 -3.6631138 1.5272578 1.2376409 -0.55283684 -4.7493052 2.1325798 -1.8707378 1.9139149 4.7595935 5.5794926 7.4562874 -0.009691276 -5.7395964 1.4088886 -2.873583 -4.2763815 3.5580127 -0.008541405 4.998078 4.627074 -2.9591384 3.3834083 1.7171191 6.1714334 -0.19713052 0.58836037 -1.7387114 -0.5257454 8.757572 4.393413 -7.4043727 -8.42795 1.3509471 -0.22794423 -4.275084 1.5652761 4.83793 2.8282533 -1.7982334 0.08999461 3.5917716 5.1011057 2.1742585 7.350397 -1.0448413 -1.2178416 -0.27890992 1.0278935 0.8738667 3.7790775 2.4113364 0.08576453 -3.9007735 -0.053530157 1.8120865 2.161394 0.5617787 -3.9889202 0.7491025 0.33970657 1.123396 1.4172492 -1.0519748 -0.56054914 2.5287173 -4.240261 1.069273 -0.24059625 -5.121072 -1.5695772 5.1403904 -2.4912257 -2.4424922 3.547199 -3.0941312 3.3659801 -10.319271 0.9513798 -3.4902773 1.3136871 -4.027762 4.4051437 0.3372106 1.7588499 -3.227927 -2.375927 0.8836035 -0.13424179 5.4340916 0.18049338 -2.9105985 0.07478773 -0.98813164 -1.2165257 1.914338 -0.63295996 2.5368345 0.85056186 0.98451716 -1.8605113 -3.1250691 3.3025138 3.9701424 0.1013021 -1.3279856 2.4256253 -0.008996189 -1.7803901 3.6369681 -4.0831604 -3.1375837 -1.4218976 0.83478624 -3.5384307 -0.8669248 -2.6314857 2.4622526 0.51007944 1.6784003 -3.5707288 4.7692547 -2.3954654 -1.8337687 -2.2839212 0.32317334 1.895201 1.6845284 5.190863 -2.6375825 -2.31634 3.3193822 -2.373424 -3.6980014 -0.5738853 -0.98852485 -0.44334012 5.6683197 1.4354285 0.76667273 -0.4136365 3.852205 3.0883777 5.385603 0.38914523 4.204579 -1.5300493 0.70654297 -5.377707 2.4620416 -0.70810264 3.2940118 2.9808319	2-hydroxydodecanoic acid is a monohydroxy fatty acid with a lauric acid core substituted at position 2 by a hydroxy group, which confers chirality; a component of cellular lipids in Pseudomonas strains. It is a 2-hydroxy monocarboxylic acid and a 2-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 2-hydroxydodecanoate.
67550006	3.861474 7.9451895 -1.1983465 -4.785264 -8.344754 -11.225726 -6.3050427 -1.0891477 2.0287821 8.217898 8.848646 -11.847773 -4.6960664 12.948283 0.64672756 2.5925746 8.048319 -4.5963316 -18.67582 9.077493 -11.152979 -13.832838 -10.765148 -3.895351 -12.35484 3.9093506 2.030766 18.526997 0.5972828 -8.487802 5.9350452 -3.231622 -3.4025154 9.478286 17.024178 2.4583962 -3.8655725 5.4407744 -8.07656 0.7754317 -9.131062 1.509314 6.929968 -2.1862419 -3.285367 -3.2499156 4.6834507 1.152808 -2.4826622 11.887169 9.432807 -4.2760954 7.0324225 0.17948169 4.8902793 5.9576044 2.9626377 9.79984 -3.088715 -2.390352 4.977563 -12.118191 1.2124066 15.959916 -4.8032947 -3.8888912 8.653395 7.021915 1.2986513 -6.084681 -5.81131 5.9332323 -9.081013 -1.0225694 3.109392 -6.150771 -7.780921 13.154654 5.0158334 7.0622716 -6.3108306 -3.0497043 -0.57641095 9.074806 4.3919997 -10.1703825 8.361986 -3.3633153 17.570395 -5.2832413 2.519596 -5.1079307 -3.2004604 1.0748858 -3.560518 8.797615 0.49943316 4.589247 -4.84783 -2.942122 4.714776 -8.069043 -10.860846 -2.2344024 8.768316 2.7284868 -10.410947 -2.1460364 -5.5706205 7.378466 -9.477135 -2.1960335 2.234909 -0.91204524 10.790784 -7.2755356 -3.6999493 3.6347003 8.978589 9.036305 4.5766764 5.1230917 -8.372946 -2.1939466 7.659795 -14.262436 12.859058 10.723111 -8.427447 7.050964 5.2308183 3.4913929 -13.856456 3.9078925 12.89881 1.4423795 5.7274847 3.0400229 13.70322 7.9924035 -8.022034 0.19811252 -0.52895534 6.496332 6.149103 -9.271456 -6.230163 8.217441 -6.954355 -0.79787385 -2.501124 -0.881848 -13.232554 4.5260196 6.659738 -1.7324998 10.202137 6.8335767 9.836933 -6.2777987 -10.541915 1.3444158 -7.0717783 -6.34118 -8.440972 -1.4517107 16.005007 3.5827224 -6.588314 -2.8180466 -0.3231407 10.01731 3.6035454 0.0153080225 -6.983406 -3.1197839 6.659769 14.083509 -5.684542 -2.693561 -5.2580147 5.145297 -10.820766 1.9600663 6.4223895 0.31331372 0.9926902 -1.0426728 6.288803 5.2307177 7.803894 9.496833 4.919449 -6.633852 4.310119 3.5755918 7.10131 2.6787548 3.1178193 3.2094288 4.3436985 4.130586 7.6223774 10.387927 7.0920005 4.8419003 2.4098775 -1.7409505 3.423998 5.130822 5.7571645 -4.0491667 -6.8301697 -3.7076986 -1.4241854 7.1851363 0.9553703 -2.5341306 0.3601511 -1.49323 2.8358905 -7.6477613 -4.214298 3.8620691 -3.6082184 -7.4146457 -5.874843 3.5632105 -3.1830344 7.4316826 1.7080287 1.7021873 3.545017 0.6500888 5.213117 -0.010408796 5.110118 1.4650537 -4.216294 -10.099111 -7.8314586 -1.5084096 -1.8244706 2.0589159 2.3119874 0.7719757 -3.1459491 2.945646 -4.956541 -4.83789 6.8642964 2.537258 -2.855558 6.987076 1.0318552 6.346933 5.536093 -5.9445777 -1.5234333 5.8263383 -5.8698397 -0.7415515 -4.521694 1.155458 -3.5399287 -1.5909301 4.215395 -1.6064615 9.241279 -1.9248683 0.33638787 -4.45491 -7.244001 2.6447697 14.774978 2.9530213 -0.22968894 -3.2464232 -0.84753966 -4.793846 -8.881971 -2.6307452 1.3504703 5.34619 7.1192927 -8.665141 -14.369597 -1.6972077 12.969616 5.1161127 4.1729045 -3.6391325 18.342947 -6.735078 -4.9210334 -18.259657 -2.564532 -3.8302023 2.6869407 6.9964476	26-hydroxybrassinolide is a brassinosteroid that is brassinolide carrying an additional hydroxy substituent at position 26. It has a role as an Arabidopsis thaliana metabolite. It is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 26-hydroxy steroid. It derives from a brassinolide.
46224558	9.048244 21.219734 5.024928 -6.679212 5.8147135 -25.629951 -7.5355735 15.4936905 6.54146 16.3661 15.66663 -12.514736 -1.8735555 11.058885 8.511748 -10.060575 6.7298512 -1.9611079 -31.126236 14.635036 -22.706314 -20.919441 -20.880985 -15.207875 -16.75856 7.488354 4.3272924 17.162283 -7.1823673 -16.511757 -1.7290745 -2.2925425 2.7505713 15.967862 19.570711 7.213967 4.8470693 18.166443 -0.817573 4.7656856 -15.022794 2.342091 0.7558639 -7.5158095 -14.136496 0.21468616 9.324938 -1.9774308 -5.4801865 7.954528 24.6143 -3.6547155 15.401795 8.472578 18.976027 -3.7426112 2.3774297 -2.2657247 -9.871348 -10.765679 8.354089 -11.24388 6.976075 11.840656 -4.411813 -0.59371483 6.9647555 3.622383 3.5803723 1.3757224 0.3001273 9.458582 -19.92902 5.7579503 -1.4686265 0.055048246 -18.86651 7.130247 6.6963973 7.0099783 -7.7703633 -11.9121895 -0.7280939 7.1572313 3.2484386 -4.465054 13.425104 7.2089257 16.108751 -8.479377 -3.8800113 -1.3703765 4.9090834 4.322298 -8.017179 1.0025885 14.629656 -1.9212172 1.8957332 0.95020866 8.407031 5.986625 -11.87866 -1.2722661 1.58352 -4.942743 0.39030272 -4.718588 6.1309757 20.466059 -18.854544 -5.773928 -10.141413 -1.3282893 17.770153 -1.2905629 -1.0691833 -0.8631507 14.632754 12.130088 19.034939 -4.721025 -25.568638 -1.5506216 13.027803 -23.607466 29.593422 15.104052 -2.923744 20.742323 13.038969 2.966441 -18.731367 18.412577 26.097706 4.2246103 8.170582 -0.90380985 24.815004 17.33258 0.1166936 -6.2967544 4.169632 16.424274 27.552 -20.870354 -4.1098413 25.042103 -21.992887 3.655339 16.087593 -0.16578293 -23.097357 0.8973818 -5.266364 4.098993 19.533398 19.455359 20.71668 -11.395429 -13.166316 2.3165245 -20.797089 -10.293409 8.732985 -13.479765 27.893534 10.606051 -20.629698 -2.98226 6.410597 11.324503 12.7290745 -6.9871464 3.1354315 -7.353832 20.76837 10.240283 3.0136855 -2.8723407 2.2761664 0.69273895 -8.113775 -4.779016 11.518107 -2.1560895 -5.1926446 -2.4727132 2.26274 -1.0532429 16.005253 11.148942 2.5251236 -2.2126846 -8.889481 4.247288 4.021134 -4.3590884 -3.5661464 -1.2325616 -8.024249 -13.962594 11.230948 18.835285 2.0482237 5.8022113 4.003777 -3.6021194 14.453209 15.463151 2.8968122 4.68334 -1.1315978 4.5275383 -0.7405925 11.298977 -5.2783804 7.623566 11.7709675 -2.6661289 -0.5871233 -11.264194 -8.917751 6.5222726 -14.7923355 -13.329189 -3.3851225 -0.12595128 2.3244143 -3.446758 -1.2465365 14.961104 -3.122224 -7.4794955 1.6752416 2.5130126 17.688625 -5.059734 -1.103643 -6.7741065 6.7056684 -1.1634592 -3.2833967 -6.525074 11.006755 -2.4970987 3.3190734 -5.312702 -4.1740375 -3.82829 13.707734 9.6150055 5.8947196 0.47880673 -1.7782532 10.008199 6.0211678 -20.63965 -3.0236952 -3.6275997 -4.0118737 -6.9470835 -4.9305725 -3.3464642 3.1862137 -6.018746 5.998464 3.8535852 9.011166 -4.7211146 1.0854748 7.7797008 12.842123 0.64784753 23.80858 1.5335793 1.460922 -12.169244 -0.009074092 3.9227555 2.4025564 -8.635461 -8.528274 1.9271584 13.963591 -11.690118 -1.9899027 -6.7492146 7.177247 -4.3029613 15.158414 -0.023692027 17.148554 -5.7655735 2.9071677 -18.273813 -1.8140929 7.5275297 5.302084 8.788585	3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA.
135510207	-0.79022217 4.488281 -2.5919607 -2.1430209 -0.17602405 -2.138604 -2.7709997 2.1277895 0.2908609 0.72903055 3.6429558 -5.4840264 0.63484675 5.8516226 0.06960802 -2.2124827 -0.7274005 -0.7609925 -7.9074855 2.2752523 -3.8839521 -2.1525023 -2.1117632 -2.1211483 -3.9303143 -0.54936993 -0.38845098 3.382857 -0.47351766 -2.5913877 1.6916747 -0.23138997 0.69496185 5.6361694 4.5372133 3.9704294 -0.2586008 0.6617722 0.77252364 -1.6086891 1.7329589 0.52930003 -3.3690684 -2.5724034 -3.021447 -1.3681661 2.8912997 0.097625 1.9342506 2.7817595 2.9017982 0.15446846 0.82396716 2.7140644 0.6261064 -1.4211848 1.9879019 -1.7576095 -2.6798534 -2.1420584 -0.68996346 -0.3526127 2.4886928 2.4252467 -2.3983002 -0.34719634 1.5291581 4.0616274 -1.4843907 1.0851973 0.5176026 1.0077384 -5.7329817 -2.1664526 -2.064848 1.1181552 -2.84348 3.6360679 3.5618792 4.4483647 -1.1325858 -2.1963289 1.1535797 3.14912 -1.215588 -0.3511607 0.65194046 0.8321282 3.747643 -2.9868793 -3.711142 -2.6700819 0.02324614 0.57941383 -0.6798046 3.1003096 0.17157902 0.4002383 -0.75862896 1.8331184 -0.2675661 -1.9325507 -3.3091512 -0.18098131 1.4932089 -1.4739752 0.9585035 0.9026201 -0.90967596 2.0555842 -3.9108803 -3.5050554 -3.9354959 -2.5363803 4.694753 -1.6501269 1.9952646 2.2417333 1.6690998 4.3245573 3.0380816 -1.2578927 -5.613968 -0.67805755 4.254639 -1.8604312 8.313739 2.1762123 -1.1770085 3.0320027 4.525566 -0.5248563 -6.0411587 2.250357 5.278868 -0.42372757 -0.25306648 -0.032892972 5.1692767 3.6980195 -0.6360116 -3.8940542 -1.5186603 4.014474 2.9473588 -1.8325576 -2.4603734 3.758161 -5.3417063 -0.5191144 2.7234113 0.2037419 -9.00924 1.3045824 -0.7443005 -2.1946049 3.5984025 1.2620854 1.1265943 -4.9948597 0.46792105 -0.7706102 -5.473393 -3.0800357 1.9322906 -3.2499602 4.277666 3.1428244 0.19293411 -1.2826927 -1.3190119 -1.2925026 2.9318316 -1.8826076 0.86312497 -1.8582255 2.5602484 1.5771084 -0.095038444 -0.5738946 0.5947222 -1.3463863 1.0790063 0.013243213 3.9457002 -1.1521962 -0.6098972 2.6674724 1.742808 -0.4257068 5.51212 1.2539105 -1.3236197 -2.4494123 -1.2304038 -0.03461565 -0.83610046 -1.6361904 0.35753825 -1.5433062 2.024574 -3.0832977 2.2250874 2.774799 -0.1667352 2.4421196 0.4040144 -1.7568078 4.450851 0.06488377 0.30853033 3.6239114 2.4598136 5.155147 1.8451681 3.913531 1.5942931 3.6533208 -2.3662014 0.09340108 0.28195977 -8.79049 -3.1040573 -0.23050986 -5.153295 -0.9375972 2.4026544 -4.7393355 0.47284117 -1.2912319 -1.6613324 3.26558 -1.0693885 -2.303413 1.068219 1.2591006 2.6823184 -0.45889026 3.4876652 0.6713102 1.2107798 -2.8274047 -0.41108462 -1.2773972 0.75603586 0.10344091 1.8624202 -0.4301449 0.6325179 0.9150114 3.0986285 0.7214108 2.9090765 2.0822806 -1.9435112 0.66449434 1.827684 -2.4652843 0.6775309 -1.1784452 0.045517683 -1.0355545 -4.248694 3.8419857 -1.6736493 2.1735103 0.0740844 1.6106639 1.8193557 1.5167975 0.50803244 0.4849842 0.7473971 1.0401741 5.1829386 -2.6721551 4.486669 0.28096008 0.94224286 -1.4798717 -1.9560217 -1.8273886 0.07581704 3.298241 3.1741118 -1.0223936 -0.52566904 0.54595006 1.0724696 -3.3656404 1.177568 -0.59235346 3.421999 -4.1974525 -1.3077347 -3.515124 -1.2215645 1.9636983 -2.0118372 -0.32418674	Atrazine-desethyl-2-hydroxy is a diamino-1,3,5-triazine that is N-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide atrazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.
65070	3.854763 12.900919 -1.3036227 2.2697194 2.8776839 -14.847812 2.3074732 9.288555 9.071731 3.2136714 5.5939217 -5.9566097 -2.4420435 11.265867 1.1786431 -1.7049866 4.886448 1.4247786 -18.524998 11.145808 -8.366478 -9.280168 -11.037245 -3.3261886 -8.599935 -0.1058545 -1.7327858 8.630773 -2.9047854 -5.889978 -1.8094585 1.2110039 4.0460973 5.949464 11.727459 2.6196806 3.669188 6.429421 -2.5436502 -4.525769 -5.6012783 6.283021 -1.458733 -5.1493015 -9.278408 1.0748626 4.663326 0.28005517 0.5198772 1.578019 11.234289 -3.910059 4.764906 5.480098 8.206929 -4.526056 -3.564648 -3.0261621 -8.239336 -4.8710933 2.3443847 -2.5372624 5.326004 9.813512 -3.6668203 0.82070863 0.64283156 2.561349 5.9881196 -1.1765736 2.3247457 5.384889 -11.325902 5.818462 1.2110589 -0.65551496 -11.858554 8.73998 2.9273088 3.4468248 -2.2157469 -7.5114303 0.88208264 1.621171 -3.8732724 -1.9009445 10.372185 2.8925743 8.356455 -6.4762645 -2.1170018 -2.3441212 4.215041 0.8998238 -5.8824406 0.94419 9.120522 -3.5319285 4.225803 -2.0076284 5.0800567 4.174594 -11.198754 -2.8220215 3.2908275 -1.0625958 2.4489837 -2.6487231 2.9408233 11.117499 -8.59681 -4.152374 -1.4177718 -0.33024764 11.24064 -2.2933483 -1.0380597 -2.1146767 7.917629 4.412147 8.452654 0.17334478 -18.402102 -0.9667345 6.665587 -11.365219 14.505394 8.430226 -1.176237 10.765599 4.651953 3.5668988 -12.846892 10.229928 18.54254 0.6948076 11.21366 1.6752532 11.036198 11.657521 1.5738788 -1.5659221 0.46176207 6.559496 16.295237 -6.2602873 -2.9990084 16.052877 -10.569965 2.721979 10.702623 2.5898004 -17.559937 -1.3618609 -1.8664656 5.583633 13.500449 10.8172655 10.19662 -6.138827 -6.8734293 0.083819166 -17.261791 -1.5834469 1.9659826 -7.7406106 19.620653 4.066967 -9.451337 -4.1166677 5.9826703 6.1150684 8.885403 -4.7279553 -1.708101 -3.6347413 14.011359 4.5588183 5.434943 5.360896 -3.6198976 -0.004494965 -5.13508 -0.8653245 6.5466924 -2.1616492 2.0155468 -4.4204006 0.837836 -4.9936714 8.1017885 6.151149 4.5219245 -2.5159612 -3.4378238 7.431219 4.530938 -3.7867641 -6.373027 0.022878557 -5.574381 -6.0798264 7.855354 8.318267 7.5361676 4.9659853 0.07481505 -3.4109192 5.855032 8.504687 4.6449523 1.2753463 -3.424064 3.2099254 -1.2170483 4.2584147 -0.39489946 4.631665 6.155725 -2.9364789 -5.495943 -8.835865 -3.333652 3.5812309 -5.202366 -8.363408 -5.565471 -0.699872 1.1567392 -4.011862 1.399734 6.066191 0.49005002 2.8451462 -5.444217 -2.500207 8.63467 -2.72736 -4.48089 -5.1177425 1.8138053 -3.710421 -3.5583787 -1.8701587 6.8325276 -2.441497 0.23715526 -3.8580024 0.1298894 -1.9577223 6.265776 4.0276656 1.7799331 1.2638642 0.8395777 6.742188 -0.94444525 -12.054459 -4.332915 1.3408757 -3.651342 -2.560526 -3.5444994 0.08089712 1.0179338 -4.70152 3.0190575 -1.0780706 1.3941336 -2.0838194 1.903001 3.6805623 4.7037373 -6.5369897 12.214632 7.1153398 0.35759485 -9.870826 -0.7828124 2.1788282 3.1905804 -7.928789 -6.4765205 0.781324 4.0030823 -10.478411 -0.93198204 -5.133583 5.086825 -1.174264 0.6657677 -6.915157 10.45658 -4.9084563 0.9268538 -6.437348 -5.040149 1.6645964 3.8150194 5.8896527	DUTP is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate and a deoxyuridine phosphate. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dUTP(3-).
45480539	-0.9746392 9.986482 0.29547033 -12.906358 -0.5328747 -5.3709207 -6.0639133 3.2201197 -2.3865764 -0.86045283 13.19169 -13.304413 -0.82255983 6.38714 -2.1437657 -1.036352 -7.7043185 -2.8857307 -21.165825 3.7274556 -14.493074 -4.667636 -4.439137 -13.735953 -9.353937 4.4267225 -2.8904734 23.036684 -4.780011 -10.919409 6.7681637 -5.852128 -8.584159 10.187134 16.374891 6.084384 -4.6904335 12.931008 -8.718097 -3.1709914 -3.195783 -5.5885773 -6.5370097 -15.756391 -12.982202 -5.51487 5.0610776 -0.20186257 3.219461 13.142111 12.567596 -2.2778153 8.545186 1.5132279 6.225073 -5.669581 7.3636494 -0.13871858 -4.865059 -10.102744 -7.224517 -16.486195 11.006423 23.547482 -3.7255254 2.7197769 10.930859 -4.2968946 7.359759 2.8992004 -3.7582963 11.063143 -13.101517 2.564549 -10.550096 4.6291857 -11.961423 15.958208 4.1551485 14.894141 -9.850287 2.574641 -3.010253 4.827508 0.75176007 -8.033084 5.0519667 9.774574 29.752207 -6.956868 -9.179811 -6.5415664 2.967827 -0.8935696 -3.158675 10.01242 1.7016934 0.5973447 7.089146 5.0616894 9.303122 -2.388467 -3.9770226 -6.4317336 -8.960033 -2.5083025 -0.3549564 -5.597741 -6.6544986 9.735874 -8.980633 -11.416969 -19.635868 0.5223116 4.953545 1.3683041 -2.517081 5.895675 2.8328955 11.080177 12.154338 2.0018897 -8.827819 4.6075516 2.4446645 -24.77288 22.563944 17.999327 -3.3145776 3.5696948 16.343391 -6.344311 -11.744723 12.214201 11.055043 1.5077509 -6.160827 8.4154825 22.439548 1.6477691 -8.847647 2.7346833 -8.544429 -0.53834486 13.401622 -24.74127 -1.782998 15.234551 -12.066057 1.3967288 4.2391615 2.507138 -13.758322 7.552556 -0.13515466 2.7565 8.51244 16.746351 17.591202 -10.365781 -11.456601 -3.2377076 -8.950125 -14.0009575 3.897836 -4.289325 15.137452 8.502545 -5.6665897 10.445322 9.185083 12.273212 1.0236741 -1.8182591 -6.055824 -10.183492 17.149769 6.032234 -15.134463 -18.840183 0.33408618 1.3519725 -5.63671 -0.8224449 10.918955 8.65438 3.2687304 7.0600986 1.8253309 7.5514936 5.886666 16.381165 -0.70557666 -6.5027595 3.4874074 -8.26653 -2.6650863 6.7017493 3.6089463 1.6949152 -7.418053 5.517105 2.5782824 7.1953373 4.5742493 1.6219785 -0.29633287 -2.7964857 -3.237637 0.05339022 -7.089547 -12.393864 -5.2301025 -3.8060997 -10.4174385 5.8797126 0.33564407 6.255507 12.7942295 2.2607284 0.7182331 0.2078483 -6.666985 6.3198237 -19.33129 4.228563 -6.6900024 2.780094 -7.257211 6.835049 7.692672 9.809764 -7.852058 -9.946037 8.5654 -2.5031486 15.449781 1.190135 -7.3099704 -0.7837376 0.37326184 8.57522 9.665903 -5.1199675 10.222367 2.8020597 -3.8129222 -3.8943548 -2.9832597 0.4988311 2.6031625 -1.1833016 6.4137774 -2.4947882 1.6040572 -4.0831337 2.8024395 -10.759617 1.2779388 6.656439 5.5108705 0.160799 1.4501089 0.96553475 16.706106 4.6581364 0.6599562 -0.34163395 2.631395 -3.724005 -2.9233868 -7.3993945 1.9030867 -0.6598723 22.759663 14.387142 3.711594 -9.884711 4.6964602 -0.64546967 -0.51550204 -5.004112 -5.8616343 4.0425572 15.45147 3.8124115 -0.66978276 -5.4296575 5.3698483 0.35422033 9.617591 4.1119394 16.186424 -16.848867 5.9534726 -17.888012 -9.991604 1.7978352 -0.29320186 4.479914	O-(2-aminopropyl)-O'-(2-methyoxyethyl)octa(propylene glycol) is a polyether composed of eight propylene glycol units capped at both ends by methoxyethyl and 2-aminopropyl groups (PBD entry:1NGX). It has a role as an epitope.
86289847	1.031195 4.2441907 0.5716513 -4.011171 0.58726263 -8.494335 -0.8480487 2.9679837 1.1125357 3.170246 1.1728096 -5.719752 -3.9004912 2.007977 0.6113638 -0.572856 1.9304782 -0.2360489 -13.5446205 4.6918983 -5.87935 -9.280778 -3.275888 -8.45872 -5.112146 3.8789792 1.0963006 7.8176737 -2.4167619 -4.688843 1.0614009 -2.8070426 -0.17247789 6.4112153 9.523658 4.0734396 -3.8648417 10.732419 -2.829761 3.2905529 -6.450563 -1.7009549 0.30666533 -0.062035024 -5.9907346 -0.62225795 -0.92918634 2.6575947 0.15114608 10.462263 5.2073836 0.1345838 5.730458 1.509704 6.475158 -2.193928 0.30932167 3.455809 -0.3746098 -2.1069195 0.47283512 -7.8773108 2.2266881 9.47762 0.5378091 -0.99214715 1.8005021 0.8635536 1.5613462 -3.6942952 0.5113412 2.2253938 -6.565217 5.400657 -0.8649608 -1.8705128 -6.266168 7.291305 1.1208024 3.2528105 -8.75849 -4.0340323 -0.018043207 4.3166656 3.6747615 -3.9024885 3.9913511 2.018921 9.495675 -3.7184231 -0.056202754 2.7722335 2.3731306 0.23654228 -0.70022744 -0.77468777 1.8334587 -1.2525525 2.1713772 0.90091854 5.878069 1.2330027 -6.52415 -3.0537353 0.57372624 4.2984614 -2.6555889 0.6470036 0.40809128 7.363295 -5.987219 2.5792341 -2.7127705 -0.76624256 6.029766 -4.6011887 -1.440808 4.4893355 5.886961 6.314462 7.261504 3.2350929 -7.943632 -2.3023417 3.0264223 -13.118222 9.169509 7.803098 -6.108497 4.490574 5.7692957 -2.0178094 -8.051701 7.2571745 10.03457 -0.1949944 3.3335946 1.5454595 12.110813 4.1885633 -6.582047 0.045983166 -0.38525772 4.4541764 11.827458 -9.484567 -5.474686 11.001421 -8.050914 2.2881339 4.4970098 1.3480546 -6.8941545 2.1566186 -3.0509806 4.0006576 10.326488 8.788744 12.807528 -2.5512118 -11.91244 1.0337796 -5.444274 -3.8945203 3.677686 -1.0042686 12.977412 7.3239913 -6.2278304 3.162828 4.5508003 8.496113 2.0774524 -0.43019587 -2.3328702 -0.4023363 11.906696 7.5519643 -7.1310377 -7.412953 -1.3863139 0.24239211 -7.5396366 1.3671073 4.6868925 1.71047 -1.9240904 -2.082828 4.0753126 4.7307553 5.2307415 9.33753 -0.39848155 0.3125879 0.06074215 3.6042 1.964514 3.8535335 3.681899 1.6051562 -3.7548878 -0.15593341 4.178898 7.071418 3.189767 -4.2244444 -0.484152 -0.44592103 0.18395212 3.6665547 0.64857835 -1.1540717 -1.2983944 -6.1508107 -0.99957836 2.5660768 -3.8345017 -1.6837841 4.595059 -4.1160073 -2.2529347 2.916425 -2.3872695 5.699748 -11.269925 -2.2509596 -6.34731 2.8259666 -1.8852903 4.283765 1.1596346 1.9100044 -1.5958933 -2.1302938 -0.1584725 0.3329265 9.817525 0.5451955 -7.01211 -3.131037 -1.3483346 -1.7599076 0.6564027 -1.0582293 6.242596 1.4775059 0.8235759 -2.7216587 -3.1978397 0.6671251 5.9268484 1.3857539 -2.5936117 3.7706048 1.5551063 0.92504543 5.2308626 -8.569924 -4.805735 -0.01586175 -2.4335563 -4.9938006 -0.018120524 -2.5431974 3.1173806 -0.9954474 3.1479995 -3.1553018 6.742406 -2.3910973 -2.4097052 -1.1279272 1.1439881 0.49565947 6.9321604 8.602273 -2.9034696 -5.8079834 3.280286 -0.76703215 -3.4062474 -2.0978115 0.9301977 -0.82349277 6.2817717 -3.0924618 -2.0120332 -1.8059675 7.4521503 2.218263 4.295117 -2.4059246 10.033658 -2.3383021 1.43838 -10.96357 1.7364684 -1.5455413 4.7258973 5.216572	Bhos#18 is an omega-hydroxy fatty acid ascaroside that is oscr#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#18 and a (3R)-3,11-dihydroxyundecanoic acid. It is a conjugate acid of a bhos#18(1-).
90659091	2.3831577 14.394956 0.658162 -0.2650879 3.3571146 -17.74628 -1.5859835 6.874435 7.356099 5.2507763 6.567054 -8.866815 -5.0779643 9.093854 1.667567 -2.4997256 3.9095654 -0.92341685 -20.781357 9.904427 -7.9332795 -9.286046 -9.939702 -4.595336 -8.694541 1.7732909 -1.6315852 7.5216455 -2.1994648 -7.7767296 0.3121408 0.30450115 1.0944507 7.05663 13.01072 2.3396525 1.0216457 7.583931 0.02780734 -4.2102895 -6.4153204 4.902777 -3.0679245 -4.2530875 -9.530513 0.38406703 3.3121004 2.4921207 -0.36494723 7.3813186 10.581064 -1.1293253 5.564513 4.0803266 9.316683 -3.1944988 -2.1639416 -0.5935852 -6.95622 -6.114794 3.2897458 -6.6192417 6.6505227 8.093368 -4.507369 -0.38019228 3.3112411 1.7449017 3.2795022 -0.23586208 2.1001701 5.0557094 -11.04771 5.2095923 -1.1047657 0.6566895 -11.099437 10.098028 2.207087 4.0838413 -4.0816374 -7.1576223 -0.2797482 2.256351 -0.9075994 -1.4103925 10.340486 5.576646 9.770969 -6.1080823 -2.3800058 -4.163628 3.1398268 0.35887718 -3.8816986 0.48811615 7.952644 -1.6017475 2.6235392 -0.69124645 6.0916295 3.275131 -11.088433 -2.2052906 2.8987873 -1.0524299 2.9500573 0.78376555 2.8777196 9.2565975 -8.078274 -2.815652 -3.9668958 -2.2845583 13.1106825 -3.0268493 -3.0599854 0.4281318 9.038956 5.785132 9.797946 0.09896438 -16.974134 -0.8864497 6.665618 -11.411404 16.035269 10.463861 -4.3899837 11.168574 4.3107834 3.8140333 -11.247382 10.272413 19.414494 0.4780222 7.1010556 1.4943913 13.638918 9.726972 -1.3824713 -2.4568279 1.4466163 6.1048145 19.191639 -7.7288985 -3.58922 17.228437 -12.24234 3.4770494 11.654483 0.9651379 -16.131035 0.48046094 -2.7437637 6.701993 14.041269 12.213255 13.241968 -7.176455 -8.352492 -1.6179863 -13.933561 -3.6360245 4.8781867 -6.522446 23.415981 4.5328684 -7.5357766 -0.46263188 6.6034374 5.5875854 9.194341 -4.9799733 -1.2896898 -2.1760468 14.3979025 5.2241983 2.4148645 1.3484058 -4.51668 -0.3761035 -6.2337856 -2.1153526 6.8500867 -1.0966526 2.7158835 -4.231522 2.867341 -3.6111395 9.202842 5.127625 2.3232746 0.00854367 -2.859733 6.772657 2.6609006 -2.5003624 -3.9057379 -0.8181114 -4.1182714 -5.809893 6.425238 9.627347 7.031422 2.4742236 -0.51162094 -4.157565 5.425425 7.3822694 3.053359 1.6645705 -2.678104 3.4924545 -3.351732 6.6817956 -0.7918129 5.5995407 7.6199336 -4.9697194 -3.526686 -10.100126 -2.7257032 5.1463795 -8.423713 -7.6369195 -6.5070815 -0.73964727 2.213258 -1.6457036 2.5908434 6.9648547 -0.17368986 0.8301996 -3.2721844 -1.5792496 10.51731 -1.0452894 -5.8798013 -5.1811037 2.0200262 -4.2813077 -2.600901 -2.883656 8.237284 -1.0185963 -0.5409552 -5.173398 -0.23257414 -0.013158323 6.2626143 5.2983637 2.1184876 2.459681 2.6665885 6.8144374 -0.31589562 -13.271373 -5.283614 0.6072568 -2.9771817 -3.3057904 -0.83059305 0.6698317 3.8189905 -3.9950504 3.9452887 1.0877597 3.3350346 -1.7819473 0.94678473 4.461571 3.6223893 -5.2185574 15.120568 10.669745 1.1971344 -10.401571 1.7362397 3.6374507 3.834879 -6.8708735 -4.031398 0.17205769 7.1864896 -8.910247 -0.6758764 -5.3869085 5.6486206 -1.2279258 2.9407492 -5.714638 12.537614 -5.623171 2.7999198 -9.711922 -4.942578 1.0928861 3.5124345 5.624363	(2R)-CDP-glycerol is a CDP-glycerol in which the 2-postion of the glycerol portion has R-configuration. It is a conjugate acid of a (2R)-CDP-glycerol(2-).
439282	-0.21873061 2.5547862 -1.1602389 -2.0980546 -1.605497 -4.1572156 -0.15940593 2.0861645 -2.1703248 2.2591336 0.39389604 -3.9252608 0.66339 -0.74292874 -1.3252329 -0.8409904 0.7689055 -0.8119426 -4.5713363 2.7524226 -2.7873871 -4.3736815 -1.9269762 -4.3684516 -1.7592854 0.27127266 1.1256297 2.406795 -1.4517357 -2.938475 -0.6366081 -1.2979317 0.7918003 2.5063963 1.7431706 2.1575847 -1.387355 3.2694604 0.90484816 4.2155848 -1.9532591 0.92893475 0.31216967 0.3173684 -3.248114 0.35587746 -0.44528073 0.44549766 -2.0373454 2.1619966 2.9064672 0.8180183 0.40362695 1.6032156 2.3058696 0.93991685 0.20054053 0.92499655 0.7400451 -1.1933727 -0.3489995 -3.036149 1.866754 4.0284047 -2.975826 3.2137384 2.1061819 0.94049996 1.0295331 1.3846018 2.1795447 3.5417266 -3.2104611 -0.3112918 -1.8097043 -1.4272034 -3.1541052 0.73548555 0.5417053 3.0012572 -4.072111 -2.137901 -0.50667584 2.4571724 2.6281674 -3.0549314 -0.8616439 1.8574334 2.1196094 0.7681621 -0.68164086 0.90634894 -0.1719527 3.3866594 -1.3159666 0.54331774 0.8980287 -2.4194622 -2.2814872 -0.31868058 2.750129 -0.26190293 -2.8428907 -2.753969 -1.0743146 -1.3428755 -2.3268323 0.4379613 -0.40378767 1.2167547 -0.22654429 -1.7878182 -3.0757663 0.6122228 -0.333279 -1.2032743 1.6606944 1.9590724 1.8081671 2.555112 -0.09260772 0.04251899 -2.4540014 -1.7016473 -0.11377689 -1.4344783 3.5511155 3.831961 -1.7351664 -0.55035716 3.041344 0.5653048 -3.7235262 2.2597628 3.7423909 -0.024075165 -1.3139489 0.13489863 6.849791 -0.47468513 -1.3590665 0.008723564 -0.3924496 3.1765754 5.081879 -5.482267 -1.4289814 2.2990477 -2.0736184 1.8437268 0.3756399 -0.8434742 -3.4375296 1.288315 1.6180726 1.4825529 4.4455686 3.1558504 2.693069 -0.8227861 -3.8188806 1.1863948 0.20701647 -2.988449 -0.97820956 -3.3800888 5.553661 2.515941 -1.4436446 0.4361611 -1.2333226 1.5091208 2.1098104 0.30332708 -0.03243473 -0.43862253 6.312072 2.750559 -2.383362 -3.7788951 3.3299243 -2.0618181 -3.99978 -0.5210351 3.6981683 1.4377748 -4.19812 -0.6732156 2.5608015 1.3746514 4.2598443 3.6266747 2.219052 -2.061651 -1.9464086 0.91529816 2.7361596 1.2485589 1.3039676 -1.1355734 -4.299167 -1.3517475 1.1514887 1.7077754 -0.7889825 -1.4502227 2.668706 -0.20505823 3.141914 2.3527138 1.169496 1.4182053 0.09063676 -0.75761515 2.7386296 -0.16335699 -2.8902936 -1.7209524 4.267933 -0.006640017 -1.0027561 3.7039185 -2.5922906 3.1108556 -6.2623167 1.1693653 -2.6789484 2.465141 -3.072886 2.4054348 0.4492292 2.7353954 -1.8129449 -2.2391803 1.3066539 1.0667926 1.6881932 -0.5945613 -1.7085129 -1.8046477 0.7539555 0.7086905 0.009274334 -0.6201459 0.24605212 -2.812384 -1.554208 -0.7841402 -2.3149552 -0.18526052 3.271224 2.0774865 -1.8634108 1.508933 -0.93649226 0.57448494 3.3605886 -3.1647477 1.123018 0.23048054 -0.3881248 -3.8802645 0.1400584 -2.2636108 -0.43104374 0.7523012 3.0377836 0.2222907 1.8519148 -1.7554787 -2.9430048 1.0855275 1.775697 2.62549 2.2350879 -1.1601236 -1.646074 -0.6144037 -1.2520145 -1.6930046 -4.315356 -0.412213 0.5224924 0.21821629 1.3643053 -2.0834374 0.79375154 -0.115250304 1.5966758 -0.39015412 4.9234505 -1.7454039 2.224765 -1.3204937 -0.9916442 -3.56179 1.058741 0.16013798 2.782838 2.5324993	4-methylene-L-glutamic acid is the L-enantiomer of 4-methyleneglutamic acid. It is a non-proteinogenic L-alpha-amino acid and a 4-methyleneglutamic acid. It is a conjugate acid of a 4-methylene-L-glutamate(1-). It is an enantiomer of a 4-methylene-D-glutamic acid.
441490	3.8497 3.2184408 2.1674354 -8.878431 3.5328393 -4.3286085 -2.9229054 8.300621 -8.02923 4.3646526 6.992834 -11.640841 2.016402 -5.606566 -3.2197478 -6.0468206 -2.6604047 7.495445 -10.066695 -2.4410982 -7.004208 -4.7843947 1.0600982 -17.653858 -1.8918684 11.059486 0.6219834 10.220708 -8.032352 -6.691222 1.2091877 -6.9680037 -0.64821815 7.4287596 7.0172014 7.290129 -7.214736 18.99946 -3.132051 10.69643 -3.1390307 -12.82395 -0.00998009 -2.6904984 -13.254794 -0.47305226 -4.022934 4.0481634 -0.5772135 8.222011 8.432101 4.9121532 7.3972826 7.883701 5.3894086 -9.905821 2.5027812 -3.1028209 1.6540711 -3.2354538 -3.0810187 -14.617473 1.1571577 16.598574 9.419249 0.18964475 -2.2541234 -1.9071982 4.339785 -2.590469 -1.052805 -3.6790705 -5.4499726 8.304994 -2.168915 0.2764027 -0.06684899 6.928405 1.4274682 0.8686143 -8.705284 -2.7095137 0.94946843 9.38522 2.6973152 -0.22775054 4.613546 3.5846863 15.348737 -7.9903383 3.989254 10.6972275 7.6140246 -1.6287402 1.3370967 -1.7233952 2.1546082 -0.36758113 7.7187495 10.637793 6.547624 6.4947677 -6.1888623 -0.33964032 -12.31109 8.184171 3.2382424 1.7644255 5.0818563 12.237857 -5.878334 9.035863 -10.662552 -2.0624528 1.1743649 -1.0552939 -0.8254953 5.094579 7.8215656 12.633613 15.289649 5.456759 -9.39673 -1.2490568 4.4851084 -18.414513 8.280541 12.67825 3.0363965 7.8865085 15.566261 -10.311743 -5.0198493 5.5055804 8.181194 -3.4586022 7.0753965 4.3847346 17.053902 -0.9433981 -9.295281 2.513956 0.08680919 6.5140576 13.455625 -19.381334 -7.261001 13.948486 -10.19444 2.603435 3.9779768 0.12468639 -8.293251 3.769052 -8.088772 4.8362703 7.467106 13.504504 19.044157 -0.6661134 -12.893382 2.989214 -7.943959 -9.916698 10.550063 2.0856683 6.254991 12.812467 -6.1066446 9.980056 5.7012267 11.591278 -2.4658487 1.8346772 -3.6034925 -0.89517605 17.584972 6.2913857 -17.084385 -17.906084 2.1570003 2.2470627 -5.9553246 1.8904995 10.438224 6.4157333 -3.4168594 1.1101382 6.4726806 12.633401 2.5881333 16.590862 -4.771289 -0.5432366 -1.4510508 1.4322538 0.4447582 9.729498 7.2441115 2.2111146 -9.629865 -1.8084123 4.6943426 4.481418 1.9245454 -11.246374 0.87350315 0.95657164 -0.45437717 1.0235538 -6.5252013 -1.3850714 8.24117 -12.918503 0.81705576 -2.1977232 -10.225426 -3.133128 10.850935 -5.248252 -4.8099356 8.657788 -7.335005 6.0016665 -24.268301 3.8108659 -6.1950583 -0.12897468 -9.370727 9.787896 -0.41025686 1.9545884 -8.077637 -6.629235 0.77893245 1.4398131 14.855541 0.7734186 -4.8937674 2.4559488 -1.5793438 -4.5431304 4.958249 -2.6441708 3.637455 4.6214285 4.6555014 -3.3901541 -5.444749 10.014589 7.6319346 -1.9917837 -2.3598008 2.4135554 1.5582168 -3.851718 7.872628 -9.3284025 -9.775633 -6.8710704 2.13239 -7.8151445 -1.1699635 -5.9773135 7.9191318 -0.06833872 0.28605422 -10.551106 10.137147 -3.9211001 -7.425991 -6.0833817 2.8180096 3.6399484 -0.82748234 13.880758 -6.0312223 -5.3131857 9.747383 -6.091788 -7.487553 -1.4806335 -3.9784324 -3.9943619 10.839862 5.9602876 2.7691994 -1.1435837 8.3408785 7.5630245 11.186357 4.1840377 7.0576053 0.6764591 4.989555 -9.887297 8.846688 -0.63190186 5.303729 7.447577	Nonacosan-10-one is a dialkyl ketone that is nonacosane substituted by an oxo group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.
5312351	1.2438493 2.5642614 0.34679323 -2.9003837 -0.49615216 -1.9499019 -1.803502 1.9302537 -3.2444708 2.7786016 3.197867 -3.3938124 1.8141421 -0.18000528 -0.08717709 -2.4241855 1.960384 2.227316 -4.9471617 0.5366419 -1.1335993 -1.6424083 0.32716727 -5.2702165 -1.4726392 2.3153563 0.68895334 4.889091 -2.7351494 -3.8045928 -0.42500424 -2.2762074 -0.2802046 3.5934663 4.276041 3.4672136 -0.9689347 5.269158 -0.20725882 3.5022132 -0.36782837 -2.94394 -0.20782745 -1.3228519 -4.836287 1.468003 -0.3173803 1.2081256 -0.69102067 2.3418825 2.9599078 1.9938499 3.2159474 3.5305138 1.0399694 -2.512166 0.010166306 -0.4929111 0.44749638 -2.2698996 0.20799246 -4.734769 0.4368589 6.082119 1.3203951 0.6293468 0.66212624 -0.7378867 2.4858449 -2.2015443 1.5264813 -0.0509022 -2.819834 1.1442897 -0.78303844 0.24541338 -1.2818301 3.173476 1.7494332 0.66497767 -2.1934052 -0.67513806 0.48992237 4.347988 0.69212633 -0.5881419 -0.34786618 0.9011972 4.9383607 -3.3941529 0.7931788 2.5008554 3.401976 -0.30634376 -0.19141379 -0.20509842 0.39252853 -0.022947118 1.7726572 1.5519602 1.5913668 0.81404763 -2.8953552 -0.89132345 -3.5115535 2.754151 -0.3507203 0.08224886 1.6342252 3.480006 -2.1986 1.3067349 -4.9512553 -1.9648204 -0.9373057 0.20230965 -1.3361864 3.0058837 2.4383163 4.481227 5.1029572 0.97045887 -0.035264373 -0.22409119 2.397536 -7.168793 3.5622923 5.4213624 -1.3289711 3.776273 4.9631248 -2.890091 -2.4930224 1.429014 3.6421208 -1.3739973 1.3242564 0.9434229 7.124806 1.7030804 -2.4187517 0.5784646 0.32474685 2.539394 4.4181504 -7.695482 -2.5627942 4.181384 -4.2257986 0.5489556 -0.3386991 -0.91198105 -5.2402945 1.6153015 -1.0238436 0.88899916 2.1605437 4.370868 7.1356335 -1.396252 -6.379379 2.0503254 -1.6426134 -2.978354 3.3560243 -0.6097077 2.7244928 4.5514665 -2.7813332 2.9726505 1.7179219 3.7763908 0.2534427 1.6079504 -0.9635083 0.5252376 6.2292757 2.451586 -4.1256986 -3.9733145 0.91193837 0.30512017 -2.5963907 0.9362978 4.010529 2.0846179 -2.1091118 -0.1787821 1.7614573 3.4664793 1.3803982 5.8592114 -0.12694979 -1.0136752 0.41527542 1.5865359 2.694984 2.6322403 2.6288083 0.72045046 -2.1769776 0.49402383 1.2856703 1.6445996 0.008612234 -2.5189867 0.6670839 -0.6774422 1.2443272 0.38035095 -1.8271242 1.3080622 2.4530928 -4.7446394 2.5548337 -1.9006139 -2.0359335 -2.6802638 4.024786 -1.6761296 -1.8483398 4.329204 -3.2654493 3.2502654 -7.8893304 1.706368 -2.7062125 0.7901271 -2.6033955 2.152332 1.4165405 0.61170447 -1.5987759 -2.442955 0.7386836 0.5481256 4.8594947 -0.9078424 -2.9858825 -1.730031 -1.1311021 -0.47604215 0.78782356 -0.29782858 0.6184572 0.6141423 0.45195663 -0.33258966 -2.5958354 4.014657 4.0663548 -0.30641842 -1.2252 1.0929325 1.3638821 -2.0106618 4.6384177 -2.2373912 -3.2242255 -2.7301133 1.5712472 -3.0520499 -1.9060574 -1.5853127 1.3294086 1.1169629 1.9641435 -2.557338 3.6196144 -1.6664097 -2.2026176 -1.3460553 1.3470812 1.7982527 -0.224183 5.01857 -1.4258546 -0.302886 2.39148 -2.271414 -3.6604927 1.8764565 -0.48847333 -0.6028981 3.6215546 2.166781 0.67821485 -1.8161324 3.669137 3.1806145 4.0302052 0.4398185 3.0029135 -0.9337661 1.4029634 -2.4282243 1.8809848 0.45435572 1.7199101 2.1359801	Cis-4-decenoic acid is a decenoic acid having a cis- double bond at position 4. It is a decenoic acid and an omega-6 fatty acid. It is a conjugate acid of a cis-obtusilate.
52923860	7.842052 11.506361 5.1222835 -15.003031 8.437435 -10.619856 -6.693564 11.790177 -12.9470625 9.287082 18.546337 -17.730791 4.6139503 -1.1171029 -1.7899396 -10.535938 -3.1127808 14.007603 -25.161331 -0.075568296 -10.993799 -8.980608 -0.16432878 -27.037527 -10.248687 18.152584 -0.7505268 23.819647 -14.081244 -14.178597 1.3844942 -11.584143 -4.713178 12.086586 20.063301 14.920283 -9.822026 34.911995 -4.8207803 13.938025 -5.7914534 -21.223314 -4.844847 -7.3899803 -24.698544 2.1398175 -1.1054595 4.201812 -1.7068782 10.677175 19.613901 6.6812153 16.120077 9.610735 13.131713 -19.18942 1.9197946 -3.2904582 -1.4569085 -10.282152 -2.7546096 -24.98024 3.4701893 29.231913 13.607776 2.9338746 -0.06493839 -5.492288 11.130337 -9.148879 0.02361776 -3.0593705 -11.36599 14.487323 -3.2056763 5.408285 -7.129249 15.308076 4.9125185 5.965706 -14.214381 -2.3129232 1.3390272 15.476334 2.9801044 -0.7298548 9.7995825 7.887531 30.301418 -14.08252 3.1043763 13.456677 16.805964 -5.9606924 -3.1146665 -1.2977291 7.1815033 -1.1641955 14.553094 17.966572 13.832679 11.456652 -10.00941 -1.4112625 -23.993122 11.399087 5.1293077 -1.6889683 11.200311 25.10408 -14.35419 10.384045 -23.118555 -4.369052 6.5943313 5.150877 -7.3262076 8.684666 14.456635 21.17537 30.940014 6.095805 -15.321423 0.19227509 11.8757715 -44.088127 22.41395 29.56613 1.6522605 20.090324 26.795895 -19.111708 -10.554318 10.806986 17.442318 -3.8668976 12.25617 6.129409 31.770689 2.1040087 -15.562017 3.6612713 1.7607881 9.958629 27.930387 -35.39814 -8.66421 29.274817 -21.382702 2.023842 8.4026575 0.5267367 -19.844599 5.2419376 -13.077583 11.071475 10.50574 26.545832 36.60191 -3.0129206 -22.254196 9.018531 -15.157046 -17.078035 21.67857 1.2412602 11.471017 24.073643 -11.543236 18.60613 13.872936 23.12064 -2.3194196 3.0844443 -5.0997844 -1.7615217 36.26734 9.818212 -25.31569 -28.10393 2.1980546 5.773376 -11.239426 -3.0102923 17.005081 10.521746 -7.0792594 2.399619 11.196788 18.931255 7.7190886 32.38408 -5.4229836 -3.004015 -0.39932808 3.4126256 2.7250502 15.355545 10.709627 5.1843147 -16.849737 -2.1521044 7.8119264 6.320424 8.820143 -14.210046 1.2726667 -2.1723995 2.1401224 2.6649358 -12.67741 -2.852273 10.783992 -21.475779 -2.0658395 -1.7790713 -11.691032 -1.4982324 23.190952 -8.17077 -8.537624 15.410649 -13.109262 8.816179 -41.6878 2.7072897 -14.15061 -1.9121865 -11.497928 15.396255 5.033608 7.6793146 -11.379709 -13.172512 4.7019687 1.3507092 28.290203 -1.2968025 -13.176337 -0.013222113 -1.8599585 -5.121809 8.787962 -8.541236 8.284476 8.6871 4.1140366 -4.1021247 -7.2724323 19.96075 11.948496 0.9135778 0.57524973 2.9793885 4.301625 -6.2105074 13.856927 -18.070683 -16.408772 -11.435449 7.0517583 -12.534565 -1.8612939 -12.5911875 18.514633 -0.6568935 3.3273158 -15.078584 17.610348 -7.870194 -13.360916 -7.0513115 6.083961 3.7394753 4.5572515 29.187298 -8.054466 -12.332687 17.75367 -10.55056 -8.787577 -3.426741 -11.287204 -4.3633537 20.203442 10.672538 6.5155735 -5.992754 13.411793 11.98987 18.498646 7.7767854 13.996718 -2.9789982 13.551032 -15.593496 6.9078217 4.1918077 8.478932 12.626878	1-icosyl-2-[(13Z,16Z)-docosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-42:2 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-42:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.
6559	-0.7318794 -0.27507776 -0.7113359 -0.22712642 -1.6058589 -0.06042862 -0.90572035 -1.2484182 -0.1225257 -0.09799083 0.52684385 -1.1223602 0.6559136 0.32526854 -0.9272182 -0.8481633 0.4834415 -0.39522976 -3.378768 1.215754 -0.17202121 0.51672035 -0.7820591 -1.3942664 -1.6407976 -0.68550843 -0.45710897 2.0024261 0.025242351 -1.866972 0.8847678 -0.58271843 -0.9324984 1.8528295 3.1401596 -0.27952707 0.13513282 0.10487223 0.71292365 -1.3587998 0.32251477 -0.2117628 -1.031389 -1.2347803 -1.6630456 -1.0634767 1.182072 -0.07969374 0.3560877 0.36051357 2.4603188 0.6567596 -0.08986427 0.9973042 -0.96947694 -0.13634649 1.1027857 -0.5648471 0.07259001 -1.484553 -1.1975272 -1.5017555 0.81962025 2.826412 -0.35672167 1.0530636 1.3286363 0.33293533 -0.51373345 0.67554367 -0.35081732 2.1848037 -2.186348 -0.98875374 -2.5721748 0.3506052 -1.5588588 0.7028688 0.76207674 2.484938 -0.19415846 0.8443855 -0.8552132 3.180057 -0.60087276 -1.7273741 0.6323809 -0.6101349 2.7255104 0.08091053 -1.4497414 -2.2235794 -0.7166611 0.23610584 0.32036906 0.9175329 0.71218145 0.26981083 -0.7744676 0.86026996 1.7622313 0.057502285 0.5517647 0.30132222 -1.1587476 0.5345745 0.18254957 0.5663845 -1.3172055 1.1627831 -0.2154042 -1.2717032 -1.1231577 -1.069934 -0.16398838 0.009935871 -0.036638148 1.3826337 0.2028148 1.0972264 0.39521676 -0.9370878 0.38416255 0.52291465 0.20000032 -1.1767329 2.2881005 1.2153866 0.1439156 0.3706854 1.5940263 -1.5341506 -1.9735076 0.45838916 0.2629947 -0.33631247 -0.7825546 -0.071809694 1.46029 0.22347578 -0.54794896 0.649259 0.9317003 -0.16317451 1.222887 -2.3636048 -2.1958559 1.1083192 -1.4565432 -0.45165095 -0.67506826 -1.3695809 -0.8684663 1.6556689 1.0705338 -0.19607495 -1.3336303 1.2139227 -0.6345374 -0.016541462 0.24347408 -0.09543541 0.94444364 -0.21666028 -0.6872997 -0.8420785 2.2344146 1.3072233 0.039449736 -0.46760964 -1.4300799 1.5668327 0.7751714 -0.7241807 0.31278414 -1.709199 1.4341055 -0.08435573 -2.2741315 -1.9813856 0.5535974 0.4703551 1.030209 0.16276932 0.3286789 0.7606479 -1.5731193 0.9703643 0.69198763 1.2422409 1.9198167 1.036612 -0.88794327 -1.4845661 0.81333196 -1.2909768 0.48300987 1.011903 2.081222 0.19981563 0.94533336 0.72011083 0.82053703 0.32337 -0.32180572 -0.795133 -0.23079106 -0.6054704 0.42827803 -0.95400393 -0.14129105 0.41526154 -0.46823657 -0.021641182 0.67855716 1.5259744 -0.6681576 2.4192646 1.1674646 1.254192 0.5408368 -0.4023567 -0.24776512 -0.73885196 -1.2920598 1.6593757 -0.70590687 -0.0965212 -0.48387492 2.0555935 0.8358949 2.7668455 -0.983508 -0.026992716 0.4094416 0.0012454838 -0.5505955 0.29438508 -0.5478969 -0.6697869 0.60393 -0.43536204 1.0099894 -0.005089104 0.046195835 0.32729423 0.2977383 -1.0380077 -1.722728 0.0048882775 0.022651829 0.2817855 2.4156597 0.50041175 0.23954338 0.19079873 0.5859094 -1.4182 0.6182169 0.18877825 -0.80588686 0.7922169 -1.2117118 -0.6875442 0.60871255 -0.05859615 1.6798253 0.72201467 0.9247402 -1.2325683 0.44518083 -1.3403418 -0.026357807 2.7549262 2.6739795 -0.7619812 1.2978507 2.4346304 0.16331497 -1.0589132 -2.122429 -1.0272634 -2.9738877 1.2176117 1.5936258 0.642712 -1.2754017 -0.6626102 0.39715832 0.8396702 1.7114813 1.3732862 1.8915187 -1.8059198 -0.16202283 -2.4354224 -1.171168 0.9805709 0.9059181 0.7364162	Isobutyronitrile is an aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. It has a role as a polar aprotic solvent. It is an aliphatic nitrile and a volatile organic compound.
440192	-0.7924778 3.9644976 -0.22837985 -3.692084 -1.5633451 -5.5032215 -3.8989446 1.5825139 -2.727393 2.1647089 3.1596704 -2.7034225 1.3622541 0.9709337 0.5671262 -1.8937731 0.60463816 0.08975603 -4.8948855 1.9154451 -2.9399836 -1.2750666 -0.88209486 -4.464483 -1.7731123 -1.6149468 0.5914184 5.4686227 -1.9507391 -3.3178535 -0.81108415 -2.344071 -0.3203831 1.3613722 1.1276896 2.6920562 1.4730331 1.672523 -0.056539506 2.2679217 -1.4554199 2.6787572 1.578284 -2.5092683 -3.6072612 -2.7665138 2.9607637 -0.7993389 -1.0015669 2.4630613 5.589079 0.24254061 1.1125664 1.8261462 0.47079706 -1.0638275 0.24184296 -2.770476 -2.4920733 -0.2270854 -1.5471025 -1.5910629 0.45214042 3.9095995 -2.179534 3.484322 0.74763095 0.1683141 0.964971 2.0764692 -0.4476268 3.7607734 -4.138154 0.6810093 -2.0525885 -1.1842457 -3.902556 2.8401623 1.2608223 4.4944043 -1.4351082 -0.8752175 0.49086004 1.3326964 -0.016888201 -2.4130225 1.242842 -0.30980176 5.633995 -0.6042891 -1.3916548 -2.7233903 -0.07815506 2.704148 -0.63822955 1.2720599 0.83150303 -0.18192515 -3.523203 -0.70281774 0.09930284 -1.363096 -2.089464 -2.372982 -0.22239953 -0.4259218 -0.92773956 -3.0943358 -0.2669994 2.146529 -0.53295374 -3.9729369 -5.1064715 -0.79990697 2.281952 -1.9421767 2.1086247 2.3043978 0.65030324 2.7193112 0.3671131 0.3019 -2.2180965 -0.7011783 3.2891228 -5.2561603 4.719521 4.904985 1.7081083 0.67197216 5.4536977 0.7779201 -5.291025 3.1102207 3.183772 1.831104 -2.0243874 -0.9795444 4.0817175 1.8763106 -1.9602486 0.076113805 -1.6426028 2.7191203 6.5823274 -8.020199 -0.484331 1.4456395 -3.2995434 1.3432361 3.6145864 -3.1679003 -6.7169533 1.72732 0.38753033 0.019645814 2.4406495 1.7918298 3.1635442 -4.5308657 -4.073049 0.42967567 -1.6569214 -3.7839072 0.7753163 -2.0702646 7.56629 3.0788586 -3.8327444 -0.59635127 -0.013510957 1.7218745 2.8276436 2.1056678 0.6786233 -3.911173 4.8161573 3.2189708 -5.5620217 -4.187253 4.8144946 0.065152824 -4.3211837 0.6154594 2.4645069 1.1529453 -4.5890737 2.9874408 -0.7408823 1.3323873 4.679358 1.7543921 1.2386625 -3.146746 -1.3178452 -2.07901 3.4888568 1.5247631 0.051951293 0.3713997 -2.258128 -4.2843 0.88310444 4.0722365 -0.58625185 -0.3106163 2.2419102 0.10368737 4.148142 2.8724532 0.062674716 1.2625257 1.0464538 -0.4970072 1.9696842 1.88234 -3.3702226 0.6460345 2.0748315 -0.34552184 1.0883579 -1.5933638 -4.371917 -0.03561154 -6.6947412 1.7609346 2.1284528 1.5555576 -2.362619 0.57486343 2.1351914 5.3792257 -1.2063047 -2.4162755 0.38339007 0.92395484 0.06703283 -1.0969558 -0.8879688 -0.8463305 -0.123487756 0.18584245 -0.40612394 -0.63539827 0.073519774 -2.7591422 0.74164975 -0.028860254 -3.610798 0.6413691 1.79665 3.023095 0.9807325 -1.0303881 -2.0723767 -0.24144915 1.9600931 -2.1598587 0.8192961 -1.3239653 -0.36030805 -2.1684692 -3.3414383 -0.18274999 -1.7166814 0.055298984 -1.4011731 1.3521014 0.88774335 0.4922455 0.26983818 -1.5669472 1.5509351 4.425415 5.748385 -1.8698509 0.77237684 1.4752878 -0.016956419 -0.20424241 -5.0878625 -2.0869796 -2.883789 3.456471 3.0953124 -0.41476828 2.7856793 -0.4327703 2.6911762 0.2954338 4.229671 1.2629149 3.9698577 -2.6372998 0.55152404 -4.3188195 0.079358995 -0.13705519 0.59615195 2.9406738	Benzyl 2-methyl-3-oxobutanoate is a benzyl ester obtained by the formal condensation of the carboxy group of 2-methylacetoacetic acid with the hydroxy group of benzyl alcohol. It is a fatty acid ester, a beta-ketoester, a methyl ketone and a benzyl ester. It derives from a 2-methylacetoacetic acid.
25244241	8.470032 37.134033 9.295854 -21.72654 4.597839 -51.97594 -1.1060735 21.600735 3.8818922 17.79202 18.475845 -33.253258 -12.825581 -0.08535972 -1.5223527 -10.351985 8.411255 3.2634802 -68.32722 28.75951 -32.75608 -47.311985 -24.26788 -43.545048 -24.66564 22.849888 10.218683 38.232067 -15.978239 -27.443808 8.0961275 -20.951115 -3.6160357 34.82143 47.175007 18.750652 -17.997747 58.96034 -9.405378 17.920462 -30.103857 -5.24022 -1.3834753 -9.51557 -40.924496 -3.3267553 -6.8891144 18.633268 -9.088819 48.565014 37.83549 5.5076075 29.626144 19.350391 35.540276 -15.902511 4.4877777 17.06765 -9.671077 -18.652317 8.597918 -45.833782 17.289564 58.301228 3.0743823 2.1352365 12.878224 -0.858409 14.756584 -10.594945 -1.3258985 7.079175 -41.255974 26.439402 -4.9176254 -1.4770143 -32.33542 38.123726 4.9543734 17.308237 -40.378994 -20.606367 -5.469335 23.417082 15.230013 -15.444131 28.494318 17.331009 55.201992 -17.55593 3.0884953 14.218422 11.152075 6.060895 -5.683895 1.7081934 23.90374 -5.5767527 13.145401 10.491078 36.58215 14.145502 -39.95992 -12.103846 -10.3378725 14.299282 -2.7872434 4.7739644 9.326005 43.287094 -31.458584 14.282809 -20.78959 -2.2569468 33.382538 -16.075542 -12.626715 20.085213 35.033913 33.83276 41.718235 17.123568 -51.45193 -8.804678 22.171238 -64.991035 50.23792 51.03898 -18.482096 32.89371 35.72666 -4.5641937 -42.539253 44.676918 61.299587 -6.6428246 19.706886 5.0745854 72.265205 20.941837 -27.33362 -0.18491367 0.27749944 26.038223 68.936134 -62.691196 -22.661777 61.288303 -40.20313 11.006018 22.628838 11.368013 -42.58531 12.363027 -11.00088 25.550488 56.595314 53.841843 71.21262 -12.078091 -56.644962 2.7762582 -39.534065 -21.04266 24.82728 -9.960102 71.88741 32.365326 -37.945946 17.660255 25.745604 45.90721 17.269423 -4.5553727 -14.854814 -0.99127614 71.975 41.445732 -36.470535 -40.447002 -10.512572 1.4382513 -34.766323 7.8231106 29.788925 13.374583 -2.9273393 -6.8239493 26.53793 22.467598 26.014435 50.01477 1.4251596 3.654597 -0.24018392 18.002384 16.516079 19.153942 12.545493 4.259916 -25.88973 -6.8541217 25.54739 35.394905 20.668785 -18.056288 4.084858 -0.4506148 7.226027 25.45 1.2377627 -7.5485587 -1.0455086 -25.561663 -6.0243306 11.012627 -27.62994 -5.002742 38.59202 -15.590636 -14.1885805 15.047013 -16.205404 35.48488 -64.265045 -13.557993 -32.298817 16.388748 -14.74699 28.94364 4.4400163 16.956182 -13.836546 -14.269233 4.368776 0.8297201 50.79315 0.061708856 -38.590527 -15.616633 -1.2946727 -5.7012224 8.141694 -11.810925 34.310238 3.9346406 0.14353147 -19.387415 -17.079693 11.668204 28.648823 6.5577397 -11.286957 15.568964 7.8766885 6.617507 18.43679 -46.779797 -22.774094 0.014593571 -7.446689 -27.500713 5.112711 -15.605985 27.061157 -8.153369 16.047913 -11.388607 36.641754 -19.159266 -7.8061433 -2.716172 4.6588817 -0.43115428 37.794006 50.173553 -18.626804 -33.003796 24.403297 -0.77084833 -11.378371 -10.065098 -7.975728 -2.0685186 38.701214 -9.790842 -2.548136 -9.0516815 31.152737 7.580412 34.8135 -15.95145 51.357616 -12.023241 10.422097 -57.18097 2.2174041 -5.9088063 27.797787 29.758871	7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA is a lipid A derivative, comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues with the terminal KDO carrying a (2-aminoethyl)phosphoryl group at position 7. It derives from a lipid IVA. It is a conjugate acid of a 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-).
124693	1.5394945 8.263536 -1.6600423 -6.488904 -1.0372708 -1.0219581 -7.1145926 3.5030994 -2.282769 3.2584963 6.320244 -6.721952 -2.7863793 6.995798 0.15838501 -2.6454759 6.2703614 1.8715036 -6.7483454 3.7584162 -4.161519 -1.9619441 -7.682213 -8.06339 -1.403962 -0.6313572 2.6928906 8.911627 -4.6330147 -4.069724 0.8075774 -1.5654323 -0.25546694 5.794333 3.923744 4.1754847 -0.43329257 5.403529 -1.1608175 -0.83635384 -3.1704886 -3.3991864 1.8796654 -2.0684047 -2.1030579 0.4655896 3.9267378 -3.4647083 -0.09655523 3.4467142 4.5910997 0.42766196 1.7609844 1.6638995 -2.6960433 -0.4304889 -0.14221358 -0.2880482 -2.313516 -3.1977468 1.9708625 -0.115224555 -1.6342068 3.2991383 -1.0039481 0.45928347 1.4174093 3.0333934 -1.934458 2.9716628 1.5536157 -0.2003246 -2.1746478 -0.29071176 -0.58894575 -2.5325487 -0.19217554 10.252382 7.4133806 5.869826 -5.78911 -6.3342056 -0.6899817 5.1660395 3.192379 -2.9775555 0.017282203 -0.16723044 11.69268 -7.366477 -2.0765088 -1.2610466 -0.7169997 0.5643604 -4.377974 3.5180392 -2.0656629 -0.7224402 -2.616385 4.9054646 0.18557364 -3.6846905 -8.210828 -1.1376324 2.6119282 0.72684795 0.54918027 -1.0096154 -0.3513679 4.888446 -4.761415 -1.8448101 -3.2347846 -1.2265007 9.12085 -4.006287 -3.2486725 0.8982358 2.4670534 7.5629406 2.9486535 -1.2260656 -6.979064 1.3911185 4.379447 -6.6174383 9.834454 4.5070953 -0.61584467 5.5983243 4.982667 -2.670809 -9.52145 5.635007 9.473424 1.5659345 1.8541605 0.61567414 6.8964987 7.1396117 -3.4250605 -2.2919114 0.45002893 5.2064085 4.689348 -2.9344761 -7.531409 8.714192 -5.576244 1.1232392 5.738381 -0.8088498 -5.2268987 1.6703492 -3.519731 -0.42382133 5.308016 3.347408 4.3421574 -3.6985502 -5.108743 -1.6147968 -10.071709 -3.698359 4.089753 -6.0683656 9.259208 4.559812 -3.6399865 -1.9005147 -1.7701306 -1.0701694 4.853167 -3.887514 -0.32345754 0.052466564 2.8391714 4.283529 -5.4469643 0.8175001 2.1738565 -1.5592457 -3.4133976 0.96473384 2.1542842 -0.83442783 0.6715089 4.6385746 -0.7811308 1.6325932 4.8984733 1.8275843 2.1709175 0.5505143 -4.9731145 1.6094048 1.455967 -1.5543885 1.7030411 0.96189535 1.6976755 -5.6435957 1.6947998 5.4810233 1.3839424 2.8617187 2.0557594 -3.4747527 1.7883189 3.685125 1.3612931 4.216351 2.53372 0.9659269 3.999082 -1.1142831 -0.25687486 -1.6859117 -2.1642091 0.8234489 3.7644904 -4.1602836 -3.772073 -1.1211755 -6.834859 -2.858774 2.8729296 -3.183501 0.5788442 -2.824995 -2.441719 0.8473381 0.92900467 -2.739385 0.84077966 1.8516159 1.3971279 0.702972 1.6571969 -1.1579559 0.40329438 -7.546382 -5.877931 -2.0493987 -0.6079986 -1.7453249 3.4516828 0.21032703 -3.1068885 1.9668883 9.888699 3.0171397 6.451388 -0.1440624 -3.1089754 -1.5012351 5.4746704 -5.920867 -0.3660242 -6.2496815 -0.8015449 -6.485195 -5.1085634 3.684851 -2.131362 0.40400013 2.0475013 1.9142325 3.9631162 1.6762427 -0.42444852 0.55156004 1.5522141 4.470882 9.001407 -0.8005047 -0.3926359 -2.13406 -2.5698936 -2.4199123 -9.274608 -2.5397456 -3.9736109 1.0830859 7.1441307 -3.7222466 -0.4281031 0.35891935 4.8309364 -0.60066855 0.89897513 -1.3038949 8.137992 -2.0365634 2.7650588 -8.193054 3.2644062 0.037415937 -0.7798242 4.8973246	2,5-bis(2-hydroxyethylamino)-3,6-diaziridinylbenzoquinone is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 have been replaced by aziridin-1-yl groups while the hydrogens at positions 3 and 6 have been replaced by (2-hydroxyethyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a member of aziridines, an enamine, a primary alcohol, a secondary amino compound and a member of 1,4-benzoquinones.
11705034	5.351422 8.709302 -4.015697 -4.3460445 -0.99049723 -2.21169 -10.15291 5.139568 -7.2617145 5.2805305 6.3137183 -8.9727955 -2.4785516 6.7841754 -2.1882055 -2.2891085 8.95304 1.8396571 -5.6083536 5.301161 -5.901948 1.0109422 -8.880487 -7.6420536 -1.5398854 1.9172565 1.0633377 11.594779 -3.7640052 -5.098066 0.8484514 -0.5908568 0.9097651 6.9597535 3.6434693 -1.2884287 3.911728 4.4988008 -1.7885362 -0.35411125 -7.5463953 0.3778118 7.712325 -2.3187044 -5.6999106 -0.3412985 4.321179 -5.7733016 -4.2826767 0.7901438 5.918434 0.3314955 0.81259906 0.11934541 -4.07847 2.986755 -1.476011 -2.2424543 -4.858017 -1.7112842 5.439912 -4.374699 -1.2900865 6.882311 -1.7080247 2.6004703 -0.76887655 0.5928744 1.5365659 2.3014696 -0.77251095 2.1446574 -2.4323847 -1.1328676 -0.13128598 -3.062842 2.075654 10.534575 8.244035 8.466456 -4.531753 -7.0375633 -1.8255215 6.128612 4.1839542 -7.8195496 2.0423105 -0.94879735 14.657603 -4.4713173 -1.6548296 -4.5143304 -3.585628 2.7387543 -4.5426154 6.3435426 -4.483089 -3.0196831 -7.290183 3.0743005 -0.045911536 -7.0219216 -7.472904 -2.289803 1.7565762 4.103533 -1.7075636 -4.7769938 -2.3347914 6.4171333 -2.3342729 0.055469826 -1.6505139 0.40805095 10.683476 -6.068191 1.7325662 1.5120118 2.9179435 8.048217 -0.69605124 -0.26781434 -6.254072 1.0237353 5.226077 -7.4700646 9.165759 7.972027 3.1523757 6.402273 6.6116405 -0.20181139 -13.971629 7.6665506 8.89093 1.8957962 0.80350566 -0.17683162 5.5012994 4.245259 -2.3219328 0.3125288 4.5679507 6.0568795 5.4676476 -6.227 -7.3316703 9.086181 -4.9745393 3.729599 2.5035884 -2.9153233 -4.477801 0.6163999 -2.3363373 -0.61647475 5.4533706 4.0364523 5.2831016 -4.4734406 -4.942709 -2.7776659 -9.375512 -5.047603 -2.1985445 -7.5155673 12.989118 4.864142 -3.7505233 -2.9133377 -4.041921 -1.7047714 6.973811 -1.0810286 2.2221751 -1.9821516 1.057447 3.6963956 -8.991512 -1.4134768 7.5160303 0.3758282 -7.0153003 0.7768747 7.618656 1.3383158 -3.3660433 3.0234032 -1.3818144 4.8439946 11.671888 1.4760748 3.7384467 -3.9461632 -6.677122 -0.45174497 3.692543 0.06922792 1.3022628 2.991752 3.1106408 -5.075845 1.5290782 4.3730407 3.948729 3.6167424 4.309809 -0.7114228 3.042347 7.944735 1.407635 1.9867959 0.9363729 -1.0738366 8.710057 -0.762782 -1.6538236 -5.342655 -2.2137306 2.1928394 8.047574 -7.092944 -8.057256 -6.6429744 -8.018259 -2.3356817 -0.16264507 -2.7773287 -0.7091999 2.9260993 -1.8407475 2.3436413 0.6655146 -1.9781722 1.290669 5.9051323 0.4041185 2.497949 1.2286472 -4.378684 -0.6146721 -6.489831 -9.297889 2.3352857 -6.4773755 -4.8247724 4.5774617 4.779685 -7.2438903 1.2543137 9.298779 5.52137 7.093137 0.91420037 -5.2087026 4.5321207 5.263863 -6.7719693 0.7486501 -10.000768 -4.900565 -1.3268421 -4.922205 3.587119 -5.026325 -3.4776254 -2.5168853 -1.9954253 5.02782 3.4207711 -1.3347461 0.4811911 -0.0642749 7.813476 11.157441 -5.8774095 -4.7050495 -0.6613668 -6.625872 -3.4682121 -11.311017 -5.4049783 -5.662693 1.6061251 2.5304635 -5.116933 -0.26657194 -2.3255577 3.0103161 -0.5343742 3.2091637 -1.5393589 9.415785 -0.9548062 1.2498726 -9.374422 3.1480398 -1.3394918 0.22174971 7.556222	Pipamperone dihydrochloride is a hydrochloride resulting from the reaction of pipamperone with 2 mol eq. of hydrogen chloride. It is used as an antipsychotic. It has a role as a dopaminergic antagonist, a first generation antipsychotic and a serotonergic antagonist. It contains a pipamperone(2+).
73443131	-3.2152102 6.2058663 -6.0990863 0.6708824 -2.8299644 -7.60662 -8.670744 1.3414886 0.7734951 8.660815 0.40952468 -3.4454725 -0.37458763 14.662652 5.432291 -0.61359453 7.238946 0.6737262 -14.247619 5.3222246 -7.2918243 -12.593599 -5.319575 -2.4004922 -2.6768801 1.7909362 -1.7986042 9.235528 -0.56212866 -8.516036 -1.5636101 -4.6098576 1.4998003 6.8361216 7.575742 2.6175008 -0.10645796 4.466167 -5.6756945 -0.97736585 -2.1408062 5.5237756 9.05117 -7.2347035 -3.5315475 -9.152133 4.2209077 0.24068789 -0.28078914 7.6589637 10.67692 -4.8065248 8.777254 1.2910464 0.63739216 1.2326111 -3.6605833 -2.5212529 -4.9583035 0.5492573 4.731358 -0.6991941 -3.3584514 7.6612544 -3.249252 -0.13458093 1.3194859 9.614943 0.97950333 -2.4800406 -4.3232474 6.9912996 -8.680251 -2.4497 2.5961776 -5.761974 -4.4498634 9.21421 5.406078 9.274638 0.21763372 -2.7458262 5.8506627 5.987354 -0.46429035 -4.255623 7.9791574 -6.7570324 10.92082 -5.01161 -0.5045311 -1.3801593 0.88130796 1.3185387 -3.6322813 5.36165 0.12178142 4.2362704 -6.4488783 -4.9285803 -2.6759667 -8.091581 -9.606422 -1.1815705 12.589882 1.8475723 2.8856394 -10.1382885 -2.7459967 4.936778 -6.0937095 -4.814701 -4.9256563 -4.157127 10.3649 -5.952899 6.34745 -0.31112522 5.403675 5.8815746 2.8361516 -1.3008971 -8.593659 -3.3975456 13.609744 -14.513163 13.341254 3.2824364 -1.0759726 8.70491 10.129657 2.5917172 -10.853806 5.372218 14.770437 5.3406367 2.3856707 -0.6675354 4.61403 12.567736 -2.2102273 -1.8034977 -3.0246506 5.1022105 10.769482 -3.283091 -3.2047632 3.9237542 -10.901012 0.7479115 5.6647763 -5.287649 -19.560743 3.1755927 -0.80885404 -4.177815 10.886283 1.8593652 4.638708 -11.078776 -4.3451166 2.889272 -7.996962 -2.6381752 2.6231272 -3.014258 12.290317 5.5598083 -11.478681 -6.222331 0.77490675 6.181254 5.728388 0.24078172 0.59272885 -8.46061 2.474947 5.6297927 -3.670496 3.4688275 3.5018377 3.2385573 -7.846595 -3.9508848 5.6276484 -6.810447 -10.476803 7.2670507 1.684201 0.3061877 9.504053 2.1359153 0.4697267 -2.2097597 -1.6142474 -1.6440375 7.2418623 0.6874035 -0.38841406 3.6756406 1.1646054 -12.059391 4.263066 9.2629 1.194082 3.991569 4.1955457 -6.0972195 5.392039 4.6464753 1.8271546 7.7309837 2.9789462 -3.3906264 4.353486 2.1115987 -3.3963594 3.0663304 -2.574391 -6.9728723 3.8290143 -13.062327 -4.2708483 -0.8537442 -8.119784 -7.104823 1.3738368 -2.1909513 0.9017005 -3.6927433 2.651261 8.162021 6.09389 -4.2363167 -2.8450985 -0.35853028 2.6792283 -1.7225634 -0.34495422 -6.3906283 -3.7746744 -4.5638037 -6.4544573 2.0290737 -2.9615552 -6.1856313 3.0514328 0.17670912 -5.446271 -5.8538165 6.246615 6.013077 -2.989131 2.950237 -0.25589675 4.6168575 8.419923 -7.4181705 0.58326006 -2.2138853 -8.4980955 -1.1305541 -12.09734 0.32830107 -10.946687 -3.2040374 0.66457784 -1.9132334 2.1085029 3.753952 2.9496548 -3.5443597 -3.1923301 6.9453626 8.005724 -6.7780166 3.2860649 5.6822724 0.44955242 -4.0528545 -12.243534 -7.1333933 -4.6552835 8.918024 5.1989393 -7.119912 -4.3637314 1.9641098 8.355655 3.2279613 -2.5780206 -2.3467057 14.298816 -0.19315527 -1.9736009 -10.150337 6.996222 -3.7924771 -3.017837 8.229699	Ketocytochalasin is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a cytochalasan alkaloid, an organic heterotricyclic compound, an enone, a gamma-lactam, a cyclic ketone and a macrocycle.
2911	6.179952 6.1365476 -0.08919539 -2.936791 -2.5836847 0.47540143 -7.0870104 4.0764947 -6.917055 6.5734954 4.55173 -3.6364014 -1.1958625 6.83539 -1.055918 0.49976665 9.327423 1.7972639 -2.2895143 3.4804723 -5.491008 2.9597971 -6.69429 -5.889733 -3.2648718 0.6315212 1.2567359 11.298207 -2.4845715 -2.1288552 0.5961455 2.3980646 0.3845024 3.841938 4.3902426 -1.7483245 5.001409 1.6005946 -2.421855 -0.40945685 -6.730488 -0.633844 9.386275 0.23945433 -3.377139 -0.2638517 6.161996 -4.6841674 -3.7561717 -0.05792968 5.5659122 0.6549251 1.1807035 -2.2663355 -3.4130406 3.7150764 -0.36175114 0.80859554 -4.4882054 -0.5360706 5.4440155 -4.647509 -1.169636 6.444703 1.4903736 2.428834 -2.5961025 -0.36728686 2.4218936 -0.31472376 -2.166466 2.4031892 -1.0989766 0.59293866 1.2284665 -1.6384226 1.9610496 10.290636 4.3357053 4.1215334 -3.5402398 -3.107325 1.3567523 4.85249 2.2151537 -6.055607 4.099372 -2.8211384 12.422343 -3.3287027 0.7963588 -5.6802874 -2.5660641 2.417976 -2.8312197 5.9970417 -4.9423356 -1.2371835 -4.9823475 3.1677268 -0.9773126 -4.7020683 -5.533919 -0.85250455 1.9955293 3.3244812 -3.7035499 -1.8285167 -0.9963598 5.329338 -2.6901624 -1.1918361 -0.01910761 -0.9317224 7.1864343 -5.328907 -0.009294823 0.3576891 3.763769 6.228082 -1.6857476 1.3399205 -4.8105855 -0.36622572 4.9193525 -6.9275026 5.4542193 4.465414 2.3511276 5.623218 4.398531 0.5772327 -11.362679 5.955285 6.718773 2.1187224 1.5536102 -0.6555979 1.2539399 2.7693148 -2.7935708 1.2499219 4.2239447 6.088565 4.648663 -4.2412844 -5.305306 7.582942 -3.5142639 4.0997257 2.1761181 -3.8903785 -4.3686733 2.4401653 -1.5078292 -0.9020997 0.5260864 2.0647209 4.403465 -3.2745771 -1.9523722 -1.1564819 -9.7659645 -4.4855256 -4.7210093 -4.2883883 10.069465 4.5927796 -0.20398241 -3.5181 -3.717367 -1.2007066 4.46085 -1.6476184 1.2071992 -2.5918336 -0.95103925 2.4362526 -8.216235 0.38265917 7.0881543 0.33316588 -4.1350665 1.9773561 4.5370913 0.43902427 0.3736377 0.98831445 -3.7410116 2.2269037 7.408011 1.4314731 4.3566437 -3.682546 -4.150135 2.1677952 0.78579265 -1.7633672 0.34839028 3.5927536 4.9565396 -4.4499626 2.4925902 3.6067789 3.1571565 4.087793 1.8892586 -1.4742364 1.1459196 6.674365 2.144611 0.89523935 -0.86809933 1.1230663 5.2406054 0.42206508 -1.2940626 -4.8787827 -1.2820907 1.3768673 6.898921 -6.552532 -4.1362715 -6.399497 -4.378298 -3.463424 -0.5951443 -1.512077 -0.033081297 1.9546409 -3.7103238 0.28877252 4.4117002 1.0294633 -0.18333906 3.0672705 -0.5077757 1.6772789 1.2908093 -3.8587232 -2.1638932 -6.3006887 -6.150366 0.107457146 -4.7199826 0.06277475 3.1201017 1.5690117 -6.1863904 1.3132129 5.3210506 6.3328204 7.7708387 0.79760516 -4.507207 3.8714356 3.9026275 -6.552102 -1.3668469 -5.54615 -5.316409 3.1849504 -5.037382 1.349745 -4.921778 -3.5717342 -2.309129 -2.9435062 5.1813006 6.365314 -0.39684182 -1.079393 -0.98170996 5.6119184 9.847093 -5.680745 -5.210976 -1.3097177 -5.465654 -4.7443876 -9.046319 -6.785305 -7.6836457 0.61260843 1.4811827 -5.2505307 -0.6043985 -5.3950534 4.0493445 2.3352284 1.3084661 0.96286535 7.1798744 -0.5651891 0.69029224 -7.035843 1.2045449 0.6681105 -1.1627849 4.9864287	Cycrimine is a member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as an antiparkinson drug, a muscarinic antagonist and an antidyskinesia agent. It is a tertiary alcohol, a member of piperidines and a tertiary amino compound.
6857599	2.7626739 4.6986885 -2.3804169 0.29508793 -2.053971 -4.1241765 -3.4511065 0.5357514 -2.2749805 2.9681623 0.45035574 -3.3838148 -1.922882 0.3293149 -1.5402828 0.92120934 3.3641102 -0.40348065 -5.707886 4.3263273 -2.297727 -3.748921 -3.8036005 -3.0582237 -3.282336 2.0112572 0.24858913 4.8170776 -0.81056815 -2.636617 0.5094311 0.679849 1.2444065 5.424921 5.750901 0.015913486 -2.5287163 2.4764307 0.32261205 2.3309438 -5.1563735 2.6125417 3.8494427 1.4412329 -2.6706986 0.41134587 0.20552728 0.094575495 -3.0795043 3.048385 3.2511854 -0.36070797 0.24504235 0.8114198 1.4761118 2.84475 -0.059443817 2.4678888 -1.6305778 -2.2857687 1.6289669 -3.4924629 0.95166856 4.88465 -3.4685507 1.5537369 1.6471157 2.6206603 0.34218323 0.58857393 1.6838415 4.501724 -4.0332274 -1.8010911 0.13680607 -3.4842975 -2.582169 4.5884323 2.514884 3.3046193 -4.842895 -3.9007285 -1.2412856 4.8180027 3.6356664 -5.085659 -0.03668245 -0.9219232 5.783314 -2.0432615 0.5709899 -1.659647 -1.8903251 3.5570817 -2.7564747 2.0005283 -0.1954575 -3.433304 -2.6272664 -0.45588076 4.023342 -3.1155431 -5.255206 -0.967073 3.0789266 -0.23528823 -3.1129014 -0.80552584 -2.127675 3.267084 -0.9901414 -0.19499072 0.09190062 0.13360521 5.3952484 -3.9390166 1.638572 2.4940712 2.6376717 4.4480414 -0.926979 0.05424784 -4.623389 -0.77058005 1.1356122 -3.0154676 7.0430346 3.0854409 -3.3530214 2.3756268 3.3601468 1.7263 -6.9970818 4.989317 7.521695 0.4034847 2.2838197 0.33892986 5.4080706 2.4903758 0.13710213 -0.6811565 -0.35581717 3.3518562 4.13006 -2.778832 -4.6567554 7.243412 -1.9378278 2.5864015 0.4404781 0.4482115 -1.5490415 0.66030216 0.95052063 1.3958466 7.001444 2.4154735 3.4175105 -1.9790833 -5.282693 -0.79004467 -3.719184 -1.4280933 -2.684926 -4.589734 8.933983 3.1422303 -1.9032259 -1.9054412 -1.2827048 1.090695 3.6354089 -1.5755202 -0.3227632 0.09031317 2.1936696 4.104957 -2.016191 -2.0384 0.25421774 -0.7684946 -5.097877 -0.2327638 3.2425249 0.6712761 0.11478728 -3.2969165 2.0198407 0.5747603 3.9671042 3.0408442 3.769599 -1.5722514 -2.8748925 2.7980337 2.5351596 0.31426919 1.3311545 0.66874206 -1.2973508 -1.6334631 2.0457609 3.7841136 1.9544724 0.88494647 2.0508068 0.4835499 1.0035158 4.400341 1.3312998 0.6227837 -0.6647902 -0.8506185 4.219767 1.6124353 -1.011722 -3.7149653 1.3017944 0.49872926 1.3849748 -0.8435642 -1.9341445 2.592745 -2.7355752 -2.7054443 -4.1702676 -0.33631623 -1.9288721 3.3029244 -2.117024 0.6591699 -0.03092127 1.4758191 0.3869165 2.8962314 2.09623 0.24343067 -1.6152487 -2.3389878 -1.996476 -1.7085503 -2.2458892 1.7079296 -1.9047983 -2.9723403 -0.17128222 0.35833156 -2.5391762 -1.2962527 3.475452 0.5424882 -0.31701574 3.702338 -0.15654612 3.0513594 2.2430463 -5.0994005 1.2182051 -1.1655139 -2.9121714 -1.2620325 -1.4514527 -2.1777349 -0.9978194 -1.991343 3.0430403 0.6247276 3.4334772 0.6829083 -1.7086263 1.531707 0.2052744 1.0693481 3.5104802 -1.4591856 -2.8189497 -3.6486793 -1.6779945 -0.904935 -2.2028484 -3.1546235 2.32223 -0.78915554 -0.2096003 -5.314429 -1.446764 -0.48523593 1.6203724 0.80897987 3.378237 -4.268141 3.8954487 -0.721842 -0.34440836 -5.605782 1.4471568 -1.1393929 0.75812876 3.2589738	Oxaliplatin is a platinum coordination entity that is a commonly used chemothrepeutic drug for treatment of colorectal cancer. It has a role as an antineoplastic agent and a mutagen.
135563649	-2.2290947 5.2152896 -6.5304713 -3.425339 -4.54089 -6.863247 -5.227168 2.9967563 -0.04262638 2.153438 7.981994 -11.903248 1.661158 12.934616 4.087596 -1.6752939 5.693071 1.5902817 -13.375362 4.1948485 -4.2054358 -6.1796575 -0.8067076 -6.0519915 0.09123195 -1.2003878 0.43745512 12.610168 -3.6105688 -6.026506 0.5049279 -3.010975 2.2052846 6.956377 3.2281814 4.8953214 -0.21075486 1.329751 -0.7456215 -1.5597371 -1.3570428 1.3268669 1.1436263 -9.21249 -0.6050509 -5.208015 8.815694 -4.294419 2.627017 6.729574 8.819736 -0.5292531 3.9325466 6.3959146 -2.516961 1.413561 -5.599839 -5.5880632 -3.198939 -2.1664584 -3.3117225 -2.5199995 -3.815534 4.865713 -3.095376 -0.06924358 4.094375 6.961469 -2.958306 5.9695406 2.5807931 0.6204424 -3.2813094 -1.7226737 -1.1466029 -6.014411 -8.791198 13.560956 11.76079 12.192439 1.0383717 -3.4106398 1.8304957 4.4168925 0.21772441 -2.5041497 1.930065 -5.1507573 14.102374 -7.371243 -2.11354 -4.949384 -1.2633727 0.32042933 -1.663403 5.7379165 3.1119013 3.2212467 -5.1036572 0.7273305 -0.8559688 -9.805848 -11.209421 -0.46198803 7.351864 0.18557428 -0.9517277 -4.3816924 -0.8206524 1.0937533 -4.472864 -4.876935 -5.13269 -3.4082527 8.568443 -3.1021538 1.8273509 -0.5664766 4.5662384 9.128057 4.655048 -0.774919 -7.9541197 -1.6394228 9.610662 -9.632335 9.883882 5.655062 -2.2303584 4.361425 8.184352 0.053288184 -11.817529 -0.06261282 13.953575 5.292281 1.2878484 -0.91142213 5.5270424 11.53727 -5.855725 -2.2005692 -5.1688237 4.4096665 11.188447 -7.490838 -4.9354224 2.4227 -8.2777605 0.27695286 8.976525 -5.373503 -21.091654 4.5517683 -1.7918996 -1.4480206 8.313354 2.6119368 -1.7600585 -9.700561 -3.502311 1.4851208 -6.806628 -3.9089096 6.395749 -5.178146 14.656415 6.992953 -5.148048 -6.7690353 -2.2685518 1.771832 8.010137 -1.2894479 -1.368487 -4.0987864 5.14245 4.473064 -3.9085326 4.281649 4.3927264 0.15043807 -8.615245 -4.8887143 3.021914 -3.4312983 -7.2164097 7.612419 0.1684545 1.7579547 3.7793934 2.4902453 1.6383474 -0.8857627 -6.770746 -2.1248515 5.376305 -2.3821611 -0.2820912 1.1807268 2.661126 -11.740522 2.4390209 6.0667925 -0.07867673 2.5534883 0.36445725 -6.4815474 6.452031 2.2049968 1.8648689 8.585742 2.2565265 1.3481803 3.774192 2.1255164 -0.13463676 3.982698 -1.2301027 -3.3307548 2.5429847 -12.285919 -5.8450155 -0.7549873 -10.625065 -2.9269621 6.3245544 -4.8128514 0.85696685 -5.675077 7.518448 10.794553 4.7705545 -4.1648793 -1.4269257 -0.24723002 -0.90657616 0.04616097 2.239128 -4.683935 -2.995239 -9.785521 -7.319718 0.80975354 0.37158632 -4.289931 4.839677 -0.7575624 -4.974651 -1.5350314 6.184731 8.613835 2.9307313 0.93599117 -3.1844406 0.2247211 4.228797 -5.590378 0.46630284 -5.481234 0.40311182 -7.287681 -8.607705 3.6984274 -7.304892 1.9285555 2.155862 1.3399364 2.4162214 5.553062 3.6882608 -5.343675 -0.29536566 11.163371 11.019578 -3.637391 6.046023 5.9568763 2.2114613 -4.083571 -14.173575 -7.276551 -6.411958 9.55162 9.765582 -6.9203258 0.23486742 -0.06724764 10.06527 2.1067443 0.32844263 1.0639544 11.363717 -3.8464625 1.776 -9.656379 5.0381713 -1.6841666 0.12756175 8.16097	Jadomycin A is a organic heteropentacyclic compound that is 1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine which carries oxo groups at positions 2, 8 and 13, methyl group at position 5, hydroxy groups at positions 7 and 12, and a (2R)-butan-2-yl group at position 1. It is a mixture of epimers at the hemiaminal carbon (position 3a). It is a jadomycin, an organic heteropentacyclic compound, a member of p-quinones and a polyphenol.
12398	2.6519845 1.9920677 1.3577851 -4.8258963 2.627134 -1.772116 -2.347189 4.17166 -5.3978667 2.5764904 4.6913977 -7.03893 1.3179232 -2.5940175 -1.741598 -3.1559591 -1.8690886 4.067674 -6.1159725 -1.697249 -4.0676713 -2.2499936 1.4700801 -9.9726515 -1.0391002 5.772384 -0.37506682 5.56804 -4.5206676 -3.8523998 1.2947832 -3.6676674 -0.97295165 4.1979012 4.461273 4.2393765 -4.4609427 10.761329 -1.6963098 5.5981913 -1.780169 -7.714396 -0.18173084 -1.6622008 -6.9905615 -0.37293017 -2.1043866 2.1201959 0.68176305 4.7596035 4.80503 2.9720743 4.093906 4.4560266 2.63828 -5.976253 1.8788011 -1.9988728 0.66348714 -2.2364974 -1.9007422 -8.705566 0.8286972 10.272554 6.3231335 0.3827616 -1.7096609 -1.7563918 1.9607723 -1.5149624 -1.0325625 -3.3769195 -3.2277906 4.5846324 -0.95767605 0.60868996 0.6975548 4.534465 0.6164188 -0.05857378 -4.75689 -0.66945606 0.7036426 6.0067396 1.3245773 -0.026350487 2.8960886 1.3807642 9.192733 -4.738933 2.6802993 5.987253 4.1689277 -1.6844099 1.1390601 -0.6304649 1.0115154 0.1413449 5.4218984 6.40648 3.8520026 3.9430358 -3.2565675 0.6658494 -7.035243 5.2456274 2.362501 1.7072717 2.351896 7.1993055 -3.4368958 5.1993933 -5.779915 -1.8293077 0.75966793 -0.62616366 -0.6812816 3.2277908 5.1107826 6.861201 8.962482 3.3147514 -5.224118 -0.61593294 2.5800152 -10.5905695 4.481011 7.134517 2.1132011 4.584636 9.006422 -5.92685 -3.0872474 3.4033346 4.5161357 -1.6933343 4.3735185 2.8034935 9.272185 -0.58113706 -5.6467547 1.3496531 -0.3243277 2.964592 7.771629 -10.663317 -4.286869 8.015903 -5.6250315 1.601452 1.9311471 -0.005441457 -4.660227 2.625949 -4.7398024 2.4777846 3.8724322 7.7046814 10.6317425 -0.14291087 -6.6662908 1.5012636 -4.8706665 -5.6474414 6.280379 1.6450483 3.6348124 7.4480596 -3.3218484 5.724642 3.6102955 7.487564 -1.7734003 1.2555611 -2.217158 -0.16314937 9.831221 3.606079 -9.744347 -10.362023 0.5883943 1.7343911 -2.9324985 1.0223696 5.9120717 3.3885157 -1.5012363 0.349864 4.05821 6.9970884 0.66414195 9.518331 -3.006601 0.07155279 -0.1442661 0.83027214 0.03388205 5.348807 4.3615317 1.6769773 -4.6577473 -1.0007406 2.1441765 2.4692314 0.81448966 -6.0141315 0.48544154 0.0669978 -0.632931 0.520358 -4.24347 -1.0495096 4.9511333 -7.3158684 0.2595157 -0.82880294 -5.489342 -1.6136184 5.7524943 -3.208549 -3.1852036 4.2561445 -3.888757 3.436067 -13.884647 1.9565754 -3.924228 -0.8819012 -5.1565695 5.3837805 -0.32129335 1.1305131 -3.9955366 -3.5189362 0.38087454 0.7739189 8.367831 0.5024137 -2.867899 1.5204155 -1.1555407 -2.6629157 3.5801666 -1.2445987 2.1879175 3.156958 3.1575854 -2.0783033 -3.2957697 5.5638 3.8761466 -1.336982 -1.1935468 1.476624 1.4256886 -2.4799106 3.9685197 -5.1690063 -5.8626513 -3.843405 1.2995107 -3.5251317 -1.3865288 -3.9290957 4.748867 0.054416776 0.15687752 -6.3158684 6.1615252 -1.3346676 -3.7248888 -4.4004445 0.88427484 1.6836843 -0.7853124 7.470364 -3.2939444 -2.736413 6.637538 -3.528374 -4.0955763 -1.4839102 -2.6106102 -1.6911184 6.531658 3.7030227 1.8877192 -0.829414 4.3861356 4.7051 6.304501 2.5826874 4.4772415 0.012691386 2.9066885 -6.055773 4.4444833 -0.3628754 2.4828658 4.195356	Heptadecane is a straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa. It has a role as a plant metabolite and a volatile oil component.
22419	-3.1418724 3.3746924 -5.4154053 -2.643946 -0.340848 -7.797741 -5.7392197 2.7736473 -2.812706 3.8711944 4.817273 -9.795416 1.6128768 6.596244 5.9593735 1.1034694 4.826279 -0.68608034 -12.071119 5.8127527 -4.352472 -4.7566376 1.5063162 -8.058837 2.0317123 -2.26173 -0.1436287 6.1007714 -4.3688707 -6.613654 -2.1190724 -0.5086552 3.4130938 5.12763 -1.2102654 5.945142 0.8224518 2.9692779 1.4733547 2.178115 -4.298931 3.9947076 -0.9152669 -3.7130218 -1.0071796 -1.3992864 7.3797 -3.784178 -2.8434486 6.2071857 7.1812553 1.0659128 1.7810961 4.40396 1.2279198 -0.5049002 -7.6283236 -3.2005606 -2.282138 -0.44504678 0.9548133 -3.6843514 -0.86272055 1.4473253 -3.2667077 1.9564661 2.1960456 3.063121 -2.3072004 4.3299217 4.457499 -0.07112911 -3.8200092 0.7561253 -3.478044 -4.496017 -6.975741 4.3686566 9.439954 8.844696 1.4083178 -7.1115193 -1.1900367 2.7095604 -0.7481574 -2.4048982 -1.4009745 0.38122177 7.402819 -1.904318 -0.39344642 -4.8617425 -1.9615111 2.5856411 2.0478032 1.2827029 4.214966 -3.8742454 -6.946582 0.21197113 -1.7714673 -3.7436907 -7.8646727 -2.4662428 6.7273655 -0.8551134 -0.84367436 -3.808735 1.2291198 0.7259039 -4.7446566 -0.32013482 -4.601626 -1.6271079 5.915263 -3.346269 3.8745728 0.78489554 0.875033 6.7525907 2.5570211 -2.5016103 -5.1158733 -4.265623 7.7619295 -2.7977846 4.8890123 7.8587513 -1.2503732 2.3928208 3.7628949 1.8219652 -8.047368 1.5737412 5.3181605 2.0123544 -3.3554804 -7.284975 5.407592 6.3890605 -3.851474 -1.9838836 -1.6448396 2.0556858 11.769547 -8.119318 -3.9444857 2.1635761 -6.757205 1.5427277 7.930143 -5.453933 -10.082238 1.2388679 -0.21856362 1.3878133 6.8976192 1.1029477 0.8201586 -5.388627 -3.0904055 -1.5714953 -2.8208773 -0.5787606 7.6989202 -4.7286434 11.72715 3.6600122 -4.669627 -5.1908407 0.90780723 -0.030949175 7.6875014 -1.0255175 2.9937878 -0.20540598 7.6861925 2.2452874 -5.668383 0.360298 6.85472 -2.4528728 -7.793973 -2.7680986 3.6926868 0.6326487 -7.4077034 2.0302143 -0.58299816 0.6062468 8.077163 -1.011876 2.2155845 -0.5253892 -8.574232 -0.8482941 4.1267543 -0.38945615 -0.57976294 -3.9276001 -2.4768667 -9.822221 0.78387016 4.225977 -0.27720568 0.34660828 2.6490793 -3.263875 8.456472 3.6653316 -3.5614119 8.694896 2.0798683 0.6848651 6.738868 1.1549325 -3.8182998 2.9620068 1.9699147 -5.19989 0.0788911 -6.8174744 -6.9790506 -0.58926564 -8.435001 0.9116784 6.0018516 -1.0295057 1.0420313 -4.307315 3.5018373 10.149009 -0.6365578 -2.0190067 -3.667646 2.1893153 -3.390493 0.044104584 -0.11899522 -2.281267 1.4706043 -6.194882 -3.0100632 2.3238277 -0.4227779 -5.2712092 5.1112947 -0.4284925 -2.3900492 3.9113092 3.051855 5.776469 2.6568272 0.41794908 -5.5590353 0.7928909 3.0324585 -6.4537497 2.6006916 -4.9805484 0.30913934 -5.572497 -5.436362 1.902137 -8.591622 -1.0516869 0.14644435 2.3667803 0.6129918 3.3687909 1.6568893 -0.84454733 0.95313287 12.475826 8.243267 -5.2562613 3.0743034 5.725997 1.7422712 0.30587134 -7.948198 -7.416084 -2.0305905 4.303797 6.395638 -5.7349405 5.7251782 -0.92253315 3.4746783 0.9206726 2.1119235 -1.5239586 6.5197115 -2.1350162 1.779783 -4.5499716 3.5204184 -0.045846738 4.1685357 4.878761	Olsalazine is an azobenzene that consists of two molecules of 4-aminosalicylic acid joined by an azo linkage. A prodrug for mesalazine, an anti-inflammatory drug, it is used (as the disodium salt) in the treatment of inflammatory bowel disease. It has a role as a prodrug and a non-steroidal anti-inflammatory drug. It is a dicarboxylic acid and a member of azobenzenes. It derives from a salicylic acid. It is a conjugate acid of an olsalazine(2-).
9917420	1.8796481 11.6243925 -2.992362 -8.525878 -4.4382505 -12.223675 -5.239012 3.4022088 -3.1405983 4.4319334 7.040779 -10.107987 1.0684929 7.1924257 1.1643993 -3.532517 3.6193748 1.7032065 -20.275938 7.0564213 -7.9225535 -12.739636 -6.0371585 -13.603507 -9.232432 5.814375 3.3615239 14.675366 -3.7807887 -8.808547 3.7977777 -5.98162 1.6727781 11.824952 16.130663 8.171215 -4.119266 9.85088 -4.2285604 5.0463667 -3.874533 -2.5125349 -1.6642494 -4.2535343 -8.596549 -0.8895899 2.8281255 1.7377797 -2.8340456 10.476845 12.131146 -0.03619817 8.008814 7.7507877 5.726482 -2.889966 2.6745028 2.228061 -1.8171844 -5.9791927 -1.1970958 -10.394697 3.0297942 14.623023 -3.5734136 1.8526444 6.1837544 4.990479 1.4208183 -6.301702 2.5184386 7.7680564 -11.930344 -1.3053328 -3.9569182 -3.2402213 -13.791176 11.39297 7.5250254 8.171256 -9.756406 -7.0040154 -0.04575733 10.021642 4.2207985 -3.0981715 3.3565416 1.3805668 17.799095 -8.30121 -3.4322295 -1.4698145 2.7582645 3.7486455 -4.043647 4.3166385 3.8359933 -0.48394096 -1.1454211 2.3878102 8.775323 -5.3210373 -11.373495 -5.520929 3.647932 1.860633 -3.2954443 -0.03905523 1.0075015 10.3388 -8.061908 -2.5649786 -12.133293 -3.204852 8.299079 -4.6667967 -2.713766 8.169436 6.881514 14.247936 11.941405 -0.24007222 -8.172728 -1.1685063 10.586376 -22.028255 19.218533 14.201369 -6.2617517 9.718042 11.4546385 -3.6249838 -14.308458 9.154395 18.205961 -1.950753 3.9129612 -0.4840163 18.54862 9.4565935 -4.569383 -1.2564708 0.38599807 9.672057 15.995929 -17.67134 -5.8775387 14.14816 -12.7515955 -0.8461977 3.8657303 -0.3794002 -16.512222 5.46851 -1.4196329 -2.1987143 12.722613 9.508302 15.636166 -12.228578 -14.397704 3.6673424 -9.437567 -8.729391 7.901844 -4.3911233 17.53954 12.637282 -6.6694436 1.0727484 0.75316155 12.085698 5.029933 -1.0250654 -2.7478483 -3.1528392 15.03595 10.993904 -11.082268 -6.969797 0.18738727 -0.87292933 -11.38089 1.2457967 8.956726 -0.2317207 -3.0471172 1.6839361 3.1602237 4.049287 11.107789 10.870868 2.7855992 -2.5369353 -0.70919794 1.5095214 7.444134 4.335682 2.941127 -0.014890522 -0.41865945 -2.6252966 6.2913165 9.354252 3.023897 -3.0626292 2.9119582 -3.1834157 3.5166209 1.9812971 3.6662989 1.8873197 4.049555 -3.3606477 4.957518 5.654876 -3.6775253 -0.3377856 4.180614 -3.2107973 1.542944 -0.217896 -8.500788 3.8653123 -17.164387 -0.8236406 -2.8029547 0.18584207 -5.366058 2.7990336 2.4192936 5.639669 -3.290592 -4.1502333 2.8623993 -1.3341727 6.99301 0.08824529 -7.5311127 -4.7433515 -0.3377772 -5.5988727 -2.5573726 -3.5785995 6.860127 2.1069198 2.1272788 -2.3531907 -5.9498553 4.809476 11.231024 3.946949 -0.55527306 6.337492 0.009902671 -0.15761673 10.534072 -9.076328 -4.5381474 -4.7596893 -1.9031779 -9.762383 -5.3256907 0.4736072 -0.1178022 2.0008907 5.8019667 0.7225039 9.542444 -2.6989956 -2.0064325 -2.4782329 1.173718 5.3215647 10.164032 9.373604 0.32831863 -0.27026707 3.3132098 -1.4009151 -10.123912 1.0511863 -3.2460928 4.5925107 10.524492 -1.7419454 -3.6629736 -0.6587597 10.685511 4.119611 8.96781 -2.9540405 14.762849 -5.7850294 1.2945915 -16.088717 1.5915682 -0.7847279 5.9056153 4.8664837	Thiomarinol A is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antimicrobial agent, a bacterial metabolite, an antibacterial agent and a marine metabolite. It is an organosulfur heterocyclic compound, a lactam, an enoate ester and a cyclic ether.
195103	-3.7289033 10.167026 1.9832076 -4.790368 -4.102146 -20.622007 1.2613034 0.73819697 7.545087 4.3276505 4.053404 -6.7277803 -6.6236486 0.66359025 1.3936589 -0.45490047 4.735671 -7.518055 -24.316137 12.768403 -7.9679785 -21.035124 -12.37015 -7.9495935 -7.120545 3.7487001 5.96905 7.6775317 -0.15982375 -11.239948 3.670975 -6.883483 1.7067318 11.582236 14.545037 5.6747127 -5.582084 12.480385 1.2145337 3.4921765 -10.693032 7.338348 1.5915389 -1.3240054 -7.2368937 0.16659471 -1.0982016 8.023297 -6.4650693 19.207438 11.346862 -1.1836238 8.722982 5.546864 13.838613 2.2837076 -0.13959515 13.370889 -2.4126227 -4.409083 7.0849037 -9.936097 6.311244 12.273494 -10.071958 1.5203447 10.229176 3.147201 0.6563253 -4.36409 2.225163 6.4010863 -15.832306 1.5412323 -2.135783 -4.177325 -15.860236 9.944849 1.8972379 6.7776623 -14.510596 -9.888627 -4.766821 6.2075863 8.646269 -8.012755 7.166813 5.2979803 12.611569 -1.3256098 -1.8380553 -0.9020227 -0.0067895385 8.462749 -3.0915017 3.9111063 9.516213 -0.09967093 -4.5078993 -3.832543 12.221347 -1.4224178 -14.480455 -5.371887 5.736174 -0.36216247 -6.457705 1.9436337 -0.12560609 8.710645 -7.819669 0.5167613 -2.5755143 -0.68816286 14.600939 -8.741161 -3.7891421 8.646427 10.785404 8.952731 5.593684 3.870588 -12.7517395 -4.4289293 9.542126 -16.665268 17.147263 14.714867 -11.08925 8.715755 2.9066737 8.755553 -18.841 16.659092 23.023516 0.4909699 0.821117 -1.8888048 25.753225 11.635287 -5.7140975 -1.8051454 1.2223766 8.179185 23.098387 -17.27507 -8.016514 18.175034 -10.40739 1.3464292 4.156212 5.336089 -14.347636 5.938367 4.3566093 5.5036726 20.263823 12.83333 20.372868 -6.003637 -19.974474 -1.7837753 -10.519623 -3.3155582 4.045847 -5.6047564 27.848152 8.172204 -13.331742 2.0994954 6.8457723 11.303589 10.8268585 -2.8638504 -4.490723 0.27999687 24.23291 18.917366 -7.582037 -7.082116 -6.639783 -2.1314185 -14.128495 4.7737517 5.2665944 1.882946 -1.0673753 -4.396531 6.9002914 1.8393315 11.753631 8.516173 6.0549827 0.42924553 1.946367 7.3695936 7.045117 3.6241474 4.3689103 -0.26170242 -4.4998574 0.043778114 6.223534 12.567217 4.979383 -2.1245565 3.1043937 -1.5525545 2.1858876 6.8270288 5.913797 -2.0736616 -5.316517 -1.6315855 -0.1437433 8.840123 -6.497041 -2.1784706 9.74953 -2.5160763 -0.4717695 4.6385202 -5.7821236 12.49835 -12.652365 -5.98292 -10.505082 8.321612 -2.6590514 9.631104 0.7015531 5.206549 -1.9960779 -2.468289 2.0566452 0.1582681 8.734056 0.7545951 -15.438603 -10.510879 0.7734438 0.6979048 -0.88372976 -3.7642465 9.017167 -2.131449 -1.1897162 -5.865914 -5.515347 -0.0039356276 8.504159 4.915524 -4.6855764 7.7147803 2.5440342 5.738703 4.504302 -13.547303 -3.6002712 3.2538989 -4.7226195 -8.855608 1.8220738 -1.7857268 2.9518404 -3.0366676 8.86835 5.525693 12.940315 -7.4015102 0.47527647 2.2935002 0.3499962 3.540046 15.878943 13.642508 -4.495436 -6.8590794 5.246824 5.3663783 -3.9324584 0.3080155 4.218151 2.0225062 12.170515 -8.847186 -5.2262144 -0.23836303 12.326641 1.5347836 13.196982 -12.106242 21.25758 -6.3636966 1.0565982 -20.715904 -4.2425203 -3.8423727 11.168603 7.7166395	O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine is the L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
53359350	-2.0942059 12.4803 -0.20741336 -2.315586 1.0667993 -22.288097 -4.2413526 1.317958 7.800671 4.272117 3.7466352 -8.4927435 -7.9184017 15.8308325 7.64055 -2.0653968 8.683513 -4.9903946 -27.62358 12.708499 -7.96595 -14.780451 -9.61846 -8.366182 -7.2337556 2.0844147 0.6033947 12.273176 0.5205054 -5.973457 2.3211968 -1.8758355 5.7375445 9.561378 14.663609 1.9091353 -1.1203754 8.860897 -0.048255138 -2.578135 -11.006931 5.348016 0.5713098 -4.022493 -1.6194345 -5.199647 5.587929 0.73476374 -0.12581353 19.136536 10.427912 -1.66982 10.592013 1.5373155 10.042539 1.9349296 -7.5883603 3.0473838 -5.766511 -0.7499706 1.559616 -5.3951974 -3.2830155 5.507905 -4.7031903 -0.00044939294 2.899172 5.6276155 -2.20973 -3.7900224 0.9844821 4.56633 -6.9307604 4.900444 0.97289395 -8.065761 -18.385784 16.527884 5.560646 8.289023 -5.1428967 -8.542066 -1.916787 1.6782565 2.7167766 -3.9620602 6.820856 -2.651263 12.5297985 -6.7274213 -1.8255873 -6.5692906 -2.2043037 2.1573982 -0.8044298 -2.4341536 6.322457 3.375928 -3.827261 -3.6863089 5.708814 -7.3914704 -16.148436 -1.6169466 13.606634 6.2903924 -1.5780009 -3.2716374 2.2834954 2.735702 -8.302911 1.4496645 1.8876041 -3.836369 18.410011 -11.467287 -0.7379175 2.986731 9.948212 10.301548 9.511741 2.841178 -13.146812 -4.690006 12.018382 -21.8087 16.666729 9.6009655 -12.424985 8.083284 2.2872884 3.9039052 -15.140422 12.224565 24.495445 8.414068 3.2339442 -5.7004175 10.730235 16.342821 -8.32809 -0.9886721 2.730843 6.5890245 23.443346 -8.512342 -7.916997 12.64669 -15.635125 3.5772443 15.273559 -1.5453948 -18.215603 4.8789754 -3.024828 4.2417693 18.121763 6.267184 12.910308 -11.169064 -14.771413 2.1255937 -8.019485 -3.2802036 8.488327 -3.3075087 31.140184 9.50646 -10.628566 -5.462402 4.588017 8.654672 11.00844 -3.3024411 -1.2839873 -1.271425 10.041536 8.324369 -5.5602055 2.9239662 -4.3714223 0.99146456 -15.091449 -3.087649 2.9298434 -4.349945 -2.0630097 -4.7720137 1.4554619 -1.0611941 8.623056 2.40447 2.3853276 4.883097 -4.922715 3.5021787 5.2204585 -0.56248856 0.7702294 1.5110229 3.333733 -9.816473 6.0673494 13.820788 6.346825 1.1922128 -4.29556 -1.5618201 5.182459 7.7235827 0.759305 2.9884582 -5.4530635 -4.356094 -1.5335547 8.108786 -1.2722323 2.6838653 2.2099242 -8.462181 1.5656781 -10.968284 -4.541242 5.1763926 -7.7044964 -9.631633 -2.3297858 -0.52052563 6.043066 0.013304606 4.238338 8.954872 6.846765 0.2152068 -5.8625846 -0.27546036 6.2357993 0.15883173 -10.261347 -7.4104624 -4.181913 -8.503437 -6.65198 -1.0408411 6.778307 -0.25733566 3.911479 -5.4595814 -4.0588317 -2.2671518 4.587082 9.625968 -2.83157 5.173623 2.4672263 7.0949764 4.027283 -16.098158 -5.123247 -0.5691254 -8.674077 -6.67261 -2.170704 2.0263517 -6.080526 -3.8616395 4.5414376 3.4925406 7.7923927 3.5282757 3.4219682 -2.1386144 0.69341844 8.239352 20.025702 7.7290998 2.7530248 -1.0465298 5.342246 4.0476027 -9.052539 -10.42221 -3.5609217 7.5622907 10.956496 -11.089391 -3.586513 -5.413235 16.741503 3.5678844 1.6874992 -3.4255912 20.831945 -2.6826496 4.659153 -15.653637 1.8892251 -5.7633185 6.378068 7.929631	3S-hydrangenol 4'-O-alpha-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranoside is a member of the class of dihydroisocoumarins that is hydrangenol attached to a 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a disaccharide derivative and a member of phenols. It derives from a hydrangenol.
25113191	3.702376 12.297055 2.806419 -5.100702 5.3619876 -16.071283 -6.4247446 10.33563 4.3587613 6.821904 8.309326 -14.160506 -2.7879121 6.621586 3.1737983 -5.038823 1.7582388 1.0641513 -21.94469 5.2136307 -10.83397 -8.634382 -10.765225 -10.136249 -8.869386 5.0884523 -2.490997 10.211596 -3.2725787 -10.813126 2.510334 -1.3383019 2.0531714 6.974172 14.256072 2.7008405 -2.2144675 14.659038 2.600542 1.1525778 -8.5544195 -2.6054893 -2.435628 -3.789272 -11.535244 -0.3488788 1.3853675 2.8945262 0.057518706 8.308132 12.16871 -1.0082859 8.308225 7.4211164 10.126752 -6.451732 -0.21240813 -3.7237794 -5.1699677 -6.1532674 -0.16517633 -9.864378 3.5354376 9.3698 -1.0703609 0.40260878 1.0951822 0.7921186 3.3246503 0.33154857 -0.10493718 0.045255035 -10.543511 4.9942446 -2.1856267 0.969566 -9.448396 9.875534 2.9310603 4.1851296 -5.51641 -5.9007053 0.58145154 7.8691673 0.6709781 0.6283073 9.860562 4.559674 11.5697565 -9.670239 -0.45336145 1.1131607 5.095284 -1.6778674 -3.04776 -1.4809054 7.2917643 -1.0099679 3.7283585 2.2584352 5.456628 3.5103297 -10.577713 0.61426175 -1.8812369 1.8554696 5.444344 -1.091282 4.1971307 12.83556 -8.44942 3.369409 -6.3992186 -3.7606559 11.081732 -1.8081791 -0.5594407 2.8545003 13.511803 10.078216 15.695828 -0.12526283 -17.86922 -0.93275267 9.211335 -17.516554 19.623632 11.236667 -0.7692387 11.558589 8.866748 -1.5075423 -10.988784 12.291608 19.246252 1.6806386 7.1012955 -0.054512125 17.77674 9.736126 -2.498241 -1.7476299 2.8686738 8.570106 18.611513 -13.656279 -5.888451 18.76199 -15.751959 2.2230835 10.853242 0.97682226 -17.065516 0.73282266 -5.2427444 4.6237254 14.12985 14.010387 17.908985 -5.388993 -10.5218725 0.7142857 -14.365432 -7.7386346 7.161487 -7.329254 21.390268 10.10577 -7.4873915 2.7693336 6.027386 5.533813 7.5679164 -4.3387966 0.595214 -1.990958 12.854036 3.400355 -2.137501 -5.04377 -1.4571022 1.0041379 -3.8926926 -3.8088715 11.1097765 -0.059806988 -2.136048 -2.1745493 2.299037 0.78660303 11.417622 8.57 -1.5375063 -0.35858238 -4.588528 2.1057045 -1.4975048 -0.28362048 1.100127 -0.3560226 -4.0066724 -5.214596 7.0583706 10.6124115 4.134872 -1.2833997 1.7249897 -4.3620114 6.151262 7.9703803 -1.1515445 1.9621794 2.206519 1.2380841 -1.2991943 6.855531 -1.8894031 3.5933187 7.744233 -4.6529727 -2.7926755 -8.922289 -7.509156 4.950352 -15.252166 -5.396514 -4.2728176 -4.234745 -0.28807425 -0.45788035 -0.638315 6.628187 -3.166113 -3.69939 -0.6096966 2.6059587 14.514721 -1.0560278 -4.0856576 -2.0320039 0.6674781 -6.84082 -1.9684718 -2.393303 6.783958 1.1310323 3.370368 -5.0268087 -3.093173 0.77118707 7.5501804 3.648093 1.9516997 0.30916697 2.2694128 5.979199 1.6863008 -15.487301 -7.669959 -5.2859907 -2.458743 -6.102048 0.13214135 -0.026716799 4.6147146 -2.670462 0.59118474 -1.2212164 4.780425 -1.0631896 -2.033 1.9832813 6.835887 0.093831256 12.637665 8.055863 0.8253894 -8.15657 3.9198499 0.99866927 0.107836075 -5.969211 -3.3354576 -1.7353774 8.294383 -5.1458993 0.5975417 -7.180917 5.777417 -1.0736715 9.613908 1.2978685 10.621757 -3.8829174 4.3846297 -10.429815 0.72669715 1.5263058 2.158099 5.6214147	Dodecanoyl-AMP(1-) is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of dodecanoyl-AMP; the major species at pH 7.3. It is a fatty acyl-AMP(1-) and a saturated fatty acyl-AMP(1-). It is a conjugate base of a dodecanoyl-AMP.
97051	2.6931703 3.8720415 -0.8399435 -4.704499 0.011353806 -5.826069 -2.6852343 2.9686058 -2.204779 2.0260599 2.263544 -4.0227585 -0.81973064 -2.7366588 -2.199766 -1.5987179 3.455956 0.8189081 -3.1881237 4.5028887 -4.094145 -2.7505398 -5.4713893 -5.949857 -1.516956 2.2892761 3.2777267 4.563328 -2.7234254 -3.4271936 0.4347563 -0.16572312 0.8006757 5.2615 3.2093968 1.5755984 0.41190904 3.8529563 0.9230218 4.5020266 -4.4778404 0.14612158 2.3255548 1.4373771 -4.616288 0.7886725 0.4551586 -0.4120786 -1.8372215 2.3460846 2.7005131 1.2864062 0.060997903 1.4849894 1.2408874 0.74053717 2.357278 1.1542484 -1.6548756 -2.4622533 1.3656381 -1.7541882 2.7929156 3.357313 -3.4039667 1.6087734 1.1501698 1.6628789 1.0135009 1.8150865 0.71614504 3.426272 -4.2058644 -0.2143124 -1.1661552 -2.6072302 -2.5888288 2.324589 1.9258186 4.4207296 -5.512507 -4.981291 -2.6342943 5.7005982 4.1498938 -4.663618 -0.60293317 1.8598224 5.7633696 -2.1133409 -0.5684875 0.051609956 -2.0936825 5.18653 -2.1849482 1.7689534 -0.65914106 -2.2070317 -2.003357 0.6974076 1.9616078 -1.4447782 -4.486573 -1.0989318 0.77731425 -0.6645702 -3.6586523 -2.9961522 -2.0564868 5.610834 -2.9068732 -0.58218855 -1.1990491 1.7185695 4.116646 -4.5067787 0.48046672 2.7797167 1.9086084 4.3298807 1.1238283 -0.27529952 -2.8570657 -0.3923621 2.4100065 -4.7843037 7.27133 4.5629597 -0.33407894 3.6836877 4.2539825 1.1458377 -5.2308826 5.9805155 5.967073 -0.20664768 0.9811119 1.4605341 7.978329 2.4097123 -0.2190294 -1.8744347 2.6124835 4.146627 4.514101 -5.4887247 -3.6516485 7.209857 -3.5238469 1.5688374 1.7735977 0.4412796 -0.0060800016 -0.31047833 -1.1727434 0.48163864 5.8042555 3.1087043 4.834145 -1.9808568 -7.686641 -1.2836848 -5.5888267 -2.98187 -1.3651353 -6.387429 8.922608 3.1957548 -4.010003 -0.926784 -2.6089504 0.2862417 3.991521 0.23325516 0.27900377 -1.3701943 3.64575 6.018366 -5.990703 -3.3673503 3.9756703 -0.06729466 -3.733736 1.8629836 4.1507015 1.6602814 -0.1084801 -0.41795835 0.23975018 3.3029428 6.4505486 2.5024803 3.0017045 -2.5118525 -3.5877583 1.141692 1.9628891 1.67755 1.3636366 -0.15893921 -1.253504 -1.6251148 1.6736066 3.912859 -0.38796902 0.8002853 3.2501822 2.9861264 0.6138726 5.267724 1.692024 -0.73576415 -0.38985226 -0.52742004 3.639179 2.0186627 -3.760596 -4.477447 -0.18897554 1.4011075 2.8867424 1.5394304 -3.4380271 0.12665583 -3.6223102 -1.4113373 -2.26249 1.3990475 -4.284875 2.4299173 -1.8961399 -0.1105665 -4.3650646 -1.4106466 1.9827728 3.9966474 2.5696783 0.7762067 -0.41025397 -0.35421264 1.1719004 -1.0581374 -3.3641143 1.1726705 -1.6169969 -3.4039361 0.5806547 1.0939128 -3.6803448 0.58628607 7.399624 2.3426676 0.35013926 0.38985407 -2.0042353 1.9435424 4.2546844 -4.472173 1.4205469 -2.7544286 -1.5035353 -3.7257042 -1.2761976 0.3502258 -0.31805438 -1.2673063 1.4786083 1.5799897 4.66435 -0.9970749 -2.205473 1.7823651 2.642919 3.0163229 5.3282685 -2.0034983 -3.6808443 -3.367134 -4.2778025 -1.0307305 -4.2082176 -0.62731636 0.07705566 -1.3044662 2.205927 -2.7696311 0.084698945 -0.1295549 2.7315311 -2.412709 6.45037 -3.7268462 5.2989693 -0.45042306 -1.2994168 -7.2146764 0.70989263 -1.0627308 2.600479 3.6177344	Gly-Gly-Pro is a tripeptide composed of glycine, glycine and L-proline amino acids joined in sequence by peptide linkages. It is a tautomer of a Gly-Gly-Pro zwitterion.
25320183	7.8859763 14.426075 2.6723006 -1.8706477 4.9173937 -16.153526 -4.0146995 12.134017 8.887272 7.3912354 10.068441 -9.196245 -4.356402 10.182245 4.5797205 -4.272803 1.8215139 -0.005931345 -18.92653 7.329738 -12.512705 -9.465427 -14.82957 -3.530475 -11.363149 1.946072 -3.569648 9.028638 -2.1772017 -8.787537 -0.08562927 1.227555 2.0771072 4.7122703 13.588801 1.1535901 3.0143776 9.051402 0.34961402 -4.3683143 -9.878473 2.6872659 -1.7284628 -5.087376 -8.0175705 2.1927516 6.047046 -1.2767886 -0.6101939 -0.05525291 13.916539 -5.8382387 8.283096 5.7526426 10.330087 -4.761424 -1.9182298 -4.309737 -9.894172 -6.900506 3.6581314 -4.241295 3.6122286 5.663796 -1.8550595 -0.5483061 2.829353 0.60000753 4.5259123 0.05736476 0.53984857 2.9524076 -12.077073 2.7247977 -0.72300076 1.3335626 -12.6107025 7.0347195 4.112379 2.8727915 -1.9208667 -7.3506866 0.6410528 2.1200309 -2.783343 0.08491817 12.006261 3.8380237 8.356357 -6.484774 -2.3763938 -2.2548385 3.0076654 -3.2124896 -7.7798686 1.5881069 10.116843 -2.3608983 3.9366388 -1.6103748 5.7498283 3.293384 -9.1148405 -0.65489787 0.49031577 -2.6155703 3.1306283 -4.1626024 5.0356293 11.846321 -10.574055 -2.3075185 -2.30195 -1.8714153 15.296674 0.65398735 -0.88181037 -2.4719384 12.642802 4.52494 13.541086 -2.5258715 -21.143578 1.2659676 8.94253 -13.368875 18.364264 9.19882 -0.37253648 10.707954 3.8898036 2.7578936 -12.599965 10.7674265 17.285252 2.8835986 10.462213 -1.533848 12.677025 10.506919 3.0547428 -2.886468 0.7921168 8.47444 14.784264 -8.4838295 -1.3905288 18.4296 -13.245232 1.6556443 10.966402 3.0532906 -17.552425 -3.8241487 -1.2789233 3.8960917 12.343382 12.934211 10.248557 -4.542922 -4.4288983 0.9119746 -16.079823 -3.850339 2.6674132 -10.524257 18.031204 4.6426415 -9.530272 -2.3687751 5.9255548 3.6466892 9.664323 -7.2858534 0.21793133 -4.110585 10.187597 2.1918154 10.340367 2.0809395 -3.5499048 2.0919514 -1.8283685 -5.4727497 5.9606886 -2.4141324 0.6788103 -3.1100824 0.4436143 -3.8949003 9.903772 6.3015766 0.6007906 -1.0390534 -7.4552364 2.0149732 -0.3314091 -5.9466267 -5.05055 -0.80120116 -4.059868 -6.052529 8.150107 11.223529 6.1770196 5.008177 0.54457283 -4.397293 9.611215 10.1250515 1.445065 1.6361264 -2.3661864 7.352228 -4.122297 6.3265896 3.8546615 5.6771173 6.421556 -1.3692713 -2.8990884 -13.743256 -4.991541 2.983934 -6.281957 -10.014436 -1.4511621 -5.1012783 2.2831333 -5.0152364 -1.850893 8.218098 1.030284 -0.8849485 -0.37296492 0.15045288 10.874979 -4.531545 -0.69889987 -4.5034914 3.3437827 -4.8392015 -3.237276 -3.495229 8.696088 -0.4392863 1.0400454 -2.0183809 1.0716077 -3.7886956 5.2016454 4.227312 5.5413256 -1.094423 1.1808922 8.021658 -1.7000681 -13.595756 -4.0685954 -2.9967694 -2.422557 -1.771865 0.5040459 0.7771858 3.2066786 -4.634811 -1.1831354 1.4136614 1.20324 -0.46091548 0.8174259 6.7877045 8.807417 -5.5224266 15.943687 2.7172022 4.6862764 -10.837453 -1.0902344 4.4845023 6.766717 -8.595401 -5.509167 -0.6658472 4.6307926 -10.959085 -0.027043238 -7.762616 1.1154652 -4.9580836 6.405946 0.15226376 7.462025 -5.923826 2.648353 -6.8317194 -5.6607895 5.362578 1.0490901 5.053828	DATP(4-) is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate(dATP), arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dATP(3-).
51351812	-0.39116916 9.272873 -7.7147117 -1.7480049 -8.637312 -2.358673 -4.4770293 4.267493 0.8220302 2.1947403 0.6037371 -10.593182 5.377551 19.775204 -0.64836663 -5.950313 10.338852 2.5785737 -15.064434 4.012135 -6.935689 -9.240251 -5.2733245 -11.92577 -6.2482843 3.770468 2.155805 14.576682 -7.2798977 -7.144913 -4.5071435 -3.4960275 5.5461054 10.68626 9.613506 8.066802 -2.3580365 6.2914567 -3.3368726 2.5694773 3.553009 -3.8552995 0.72972715 -11.727413 -4.9137754 -4.0843134 4.657481 -0.82784384 3.3270915 5.4646635 8.541903 -5.7908187 7.9784417 13.668897 2.0612423 0.0867551 -0.5585717 -7.2020416 -5.1436086 0.999412 -1.5862969 -0.95947635 -5.1873193 10.161164 -1.8922694 0.59466 1.8710614 11.312208 3.0110478 -4.034282 6.3132434 5.1332717 -11.668842 -10.589925 -1.5626944 -6.8752437 -10.826431 13.86489 14.59091 13.8550415 0.6763454 -10.164279 5.0449963 8.819825 0.089292124 0.42233878 3.0008876 -0.5118128 10.200907 -9.755891 -7.2167635 3.653618 4.1332235 -0.17840745 -6.5006347 10.029686 1.8309197 1.8237439 -2.6149123 0.54153883 2.550023 -16.256077 -16.588305 -4.7212415 5.647975 2.3931565 5.105236 -7.4011626 1.1454079 5.7164097 -4.6865067 -2.1296134 -12.778555 -7.200238 8.455431 -5.943265 5.4311047 -4.665922 6.624285 13.128622 9.872096 -1.1495218 -12.467205 -7.638209 11.482405 -17.356697 18.055922 0.060748756 -0.3983704 12.0178585 13.06117 -8.702322 -15.31865 3.2688956 22.328035 4.6154966 5.8567095 0.39388603 17.560074 17.696537 -6.601104 -5.2924833 -3.9695945 12.856188 11.500742 -8.0293 -3.4605567 8.193262 -10.607116 2.0658762 2.2121184 -0.06273711 -32.5138 0.477336 -0.77258426 -6.766137 14.5636015 7.1848464 6.903535 -13.446854 -9.383143 10.022493 -9.830254 -8.035743 6.743133 -7.0833716 10.522467 11.774823 -3.788789 -1.3685528 -5.1257796 4.6565714 7.1726184 -4.2526007 -0.0666923 -6.1047792 5.9071436 9.413184 1.7932131 4.5499873 5.7235837 -1.3925998 -7.6545043 -7.372693 8.253405 -13.630182 -12.32419 10.067363 7.258024 1.3485913 13.796242 12.211387 0.923132 -1.4205436 -7.698547 2.2037563 5.5222 -4.069556 1.0812253 -2.0076323 -2.642913 -11.389612 8.36999 10.122451 -4.079133 2.6311774 2.206267 -6.9890738 6.4257717 3.2270937 1.9215808 12.554258 7.740232 -3.225807 12.424508 -1.8098575 1.6640072 -0.93092644 -0.8092277 -0.028019775 3.4127107 -11.853134 -8.713182 3.4197881 -18.308573 -6.907431 8.789344 -9.296792 0.32776555 -9.641388 1.4394313 7.1745234 4.710909 -9.327196 2.819885 -2.0540483 8.031488 -2.5114467 4.2077208 -1.5880051 5.707786 -9.863682 -8.337139 -2.9792109 0.35770336 -6.2422285 6.9960265 3.3759038 -0.37760073 1.5057231 12.265469 5.6696897 -2.4578927 3.9095802 -2.3866758 1.8410115 13.774347 -12.764985 -0.8503024 -10.418188 0.023065267 -10.2401 -12.444272 2.0003138 -14.401883 7.7559724 2.8211825 -0.60069674 5.454814 3.3705747 -0.9817858 -0.21392286 6.3280873 14.001581 4.9782825 -5.821762 6.9281373 8.340813 -0.26587713 -9.816168 -20.220144 -7.2705607 -11.621729 4.219695 9.119478 -10.015836 -2.6024883 0.6648546 15.734821 -1.8861033 3.8818538 -0.09741829 16.46618 -2.9789798 0.82367 -8.898404 5.7915344 -0.09320234 2.8834593 6.9305253	Dinoflagellate luciferin(2-) is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin. It is a conjugate base of a dinoflagellate luciferin(1-).
132472315	4.1218987 10.731555 0.28345993 -6.805304 -4.0191927 -7.66399 -6.927268 2.4643502 -10.242222 7.082553 12.078491 -7.3875356 4.5946827 4.1234603 2.7699265 -3.7798686 5.5724325 5.474891 -15.238832 4.6786942 -2.7888417 -4.0745645 -0.81154215 -10.170571 -7.5432553 5.829181 4.901601 13.405867 -6.020883 -6.667931 0.024294466 -5.299218 -4.3274493 5.87836 15.24812 9.167822 0.03877165 7.5291443 -1.5309637 5.4454207 1.8848763 -7.68839 -1.5828001 -0.5407405 -9.412127 3.3632474 -0.44286245 1.9756334 -3.4573212 3.919772 8.889449 6.5019817 6.5606647 6.2644176 1.7935939 -4.9464674 -1.940164 2.307707 2.0565088 -6.0688305 0.6299128 -10.50025 -0.34948742 11.980251 1.9324001 0.61545706 3.8631186 0.66410947 4.4132366 -10.5372 6.3064904 0.4035892 -5.971559 1.179771 -1.9152205 3.3335123 -5.7098575 8.849614 4.522109 4.630693 -4.8723392 0.710473 3.2851646 11.535576 2.2474189 -3.1324444 -2.9178448 -1.0946798 11.780165 -7.7303934 2.4065423 1.6053243 8.092547 -2.4084582 -1.6252091 1.8404433 -1.8056967 0.8704802 -1.165467 3.6301444 5.542212 -0.21820697 -6.5499144 -3.374508 -5.9266634 5.6177597 -3.8240132 3.2861927 4.358198 6.3464074 -5.828196 -0.8405271 -12.497159 -5.8329477 -1.2153335 0.92234784 -9.129791 8.760013 6.003337 11.085166 13.111847 0.9329703 3.0544746 2.6412914 9.160235 -18.31507 10.101394 14.034693 -6.764624 8.456028 10.576695 -6.3160625 -4.795463 1.133132 8.525876 -6.9607754 2.2410188 0.14088368 13.384902 2.963872 -2.4317434 0.66920745 3.6392026 6.1983376 9.359682 -16.882973 -4.772741 8.9967165 -7.6890783 -1.9582523 -1.6087681 -3.7908907 -11.793746 4.1982374 -0.74586236 -0.075104326 -0.7929323 10.110218 14.233061 -3.1582742 -10.546081 7.9256587 0.8163246 -5.9108467 8.872077 1.5974019 4.139338 9.870754 -2.18636 5.168793 -1.9847273 10.118036 -1.0253407 2.5643296 -2.6063275 3.0773659 13.369662 4.138409 -7.1971035 -6.5305467 1.4264828 1.7386217 -8.586837 -0.10615848 7.553085 3.756905 -5.4278126 -2.4574015 4.812551 7.9779973 4.0273323 11.815553 1.705704 -4.5541506 4.6460476 6.79143 7.8908954 3.6284916 6.9200196 1.9990734 1.3915687 3.2595751 1.8753531 -0.9202832 4.1727133 -5.0507717 1.311002 -6.6349473 5.4028554 -3.7002552 -0.5846524 3.0095172 7.4433737 -8.878845 4.4570265 -3.6126025 0.882715 -6.928112 6.8182225 -4.435285 -3.2961016 9.119134 -4.9888554 4.3195786 -16.225077 5.0069027 -9.044771 0.48779878 -4.8846874 7.761599 5.159637 2.6077335 0.061116792 -4.872655 4.5558753 -3.1910744 7.9601507 -3.8922355 -8.822118 -9.1138735 -4.525428 -1.8565717 2.062683 -4.4419985 1.8078275 5.9679337 -4.928589 -0.70204216 -5.409259 10.973331 9.704251 2.4677362 -0.5901058 3.7708452 3.5144374 -6.8394957 10.977196 -1.6155113 -9.526765 -4.776009 5.4937506 -5.660937 -4.3481584 -4.198393 1.6461936 4.109761 10.42888 -3.747714 8.577934 -3.4268398 -4.640257 -2.1495752 -1.3829633 2.1877713 0.07115449 13.569973 -0.539643 2.7636726 7.038017 -5.4892707 -8.865896 7.6945977 -3.469494 3.8514557 8.608718 7.111923 -0.6760877 -2.5078816 8.702149 8.010274 5.6130376 1.4560239 5.730047 -3.0198882 1.7849596 -1.9787548 1.2655547 1.7223102 2.620475 1.5402087	14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14S and 21. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.
126456479	4.118008 14.242935 1.315018 -7.6443343 -4.268075 -17.614437 -5.2274704 4.6274333 -3.2683208 7.621706 7.431575 -9.130898 0.09021902 5.051896 3.4969587 -6.0036545 8.152958 2.141754 -23.408417 9.543646 -6.1181808 -11.80198 -5.5337343 -12.328839 -10.538597 6.21371 7.6400585 13.916126 -6.234432 -8.934876 -1.1160705 -4.022448 -1.1914526 10.792046 19.84833 8.70349 -1.3867817 9.985319 0.83244085 6.4567995 -4.139888 -2.3553455 -0.8038481 0.52687556 -10.742966 3.7500346 -1.7417223 4.5969496 -4.6604166 10.89052 10.24218 4.8358927 7.8604364 6.0534735 7.3454394 -2.7402134 -4.2849474 5.0684495 1.3148725 -5.559685 2.640793 -11.771686 0.2874447 11.360851 -2.560726 1.6985927 5.3659883 2.0723274 5.018721 -10.212529 7.4965677 3.8925223 -11.006658 2.977816 -2.8338497 -1.60914 -14.000877 11.861319 3.135728 7.2176194 -9.130752 -4.364416 -0.015643626 11.354545 4.128269 -4.907998 -0.5933613 1.347288 12.541459 -6.395457 2.6189463 1.3924084 5.9667387 1.4784502 -1.680258 0.12781651 2.5180023 0.72443557 -1.9141469 0.18510881 8.338041 -1.2013111 -12.448938 -4.6473403 -1.2739966 7.2114997 -5.6030726 2.1323428 3.6641047 6.8509564 -8.232892 1.0917362 -8.92997 -5.4696794 3.950958 -4.360847 -7.8796806 10.633822 9.241761 13.7100115 14.356211 1.0754929 -2.5170393 -0.5657043 8.883093 -22.250698 15.9883175 15.151782 -11.173412 9.534111 9.752918 -2.1436417 -8.81873 7.659954 17.908182 -4.8775287 3.2594225 -0.53871715 20.19898 7.61193 -5.05694 0.5674111 4.605301 8.025309 18.025726 -19.19452 -7.8172526 12.811637 -11.414455 -0.20293221 2.6410775 -2.1332965 -13.5578575 4.8645773 0.8049418 1.8174294 8.534157 12.786283 20.742128 -4.2736654 -19.439596 8.4855585 -1.6986314 -6.0092325 8.976084 -1.8352721 17.934803 12.707609 -7.4582944 4.1253867 1.7354479 14.708609 2.018063 2.217275 -4.7538185 3.6962361 18.23053 9.957618 -8.38173 -7.1969852 0.13929346 0.40658396 -15.647797 -0.21820152 7.04731 3.0512602 -5.0728617 -5.3510327 4.982942 6.8048425 8.631511 14.1831665 3.5748227 -1.9797641 3.8624039 8.217455 9.790655 4.1920857 6.5526266 1.5479947 -0.42396882 1.9585425 3.9979389 5.8206005 4.209412 -4.567304 1.9549841 -3.9123158 6.772137 2.0360725 1.4447314 2.6937346 3.354472 -9.0755415 4.0608935 -0.56516844 -2.5247283 -6.4521685 9.600034 -5.4951463 -3.3060129 7.329336 -6.095401 8.557017 -15.795114 -0.15421894 -11.311574 4.1653748 -2.036261 8.51406 4.509805 4.2428718 0.5538618 -3.2954803 2.9486568 -2.0947862 10.589159 -4.1002674 -12.0304575 -11.088466 -6.319896 -3.257825 -0.6814091 -5.113608 4.9893494 4.8804884 -3.5936866 -3.3500175 -6.5569487 6.407539 10.716417 3.4406152 -3.7073705 5.5635285 4.4359236 -1.6857846 10.804386 -7.6276393 -9.578626 -2.5569825 2.0019097 -8.906951 -1.6752219 -3.5672028 1.9362512 2.9671712 12.455531 -1.3137043 11.118132 -4.0761337 -3.9896102 -1.3127564 1.4104259 3.6731803 7.1468086 16.888437 -2.520378 -1.0069275 7.018696 -2.347767 -9.174005 5.16986 -1.401861 2.2248216 10.850465 1.2983158 -2.3658671 -3.263805 13.078389 8.197414 9.417108 -1.8163419 11.640125 -2.855038 0.95342183 -8.369765 1.1212339 -0.80311775 8.638432 4.074845	20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide) is an O-acyl carbohydrate obtained by the formal condensation of the 20-carboxy group of 20-hydroxy-20-oxoleukotriene B4 with the anomeric hydroxy group of beta-D-glucuronic acid. It is a leukotriene, a glucosiduronic acid, a dicarboxylic acid and an O-acyl carbohydrate. It derives from a 20-hydroxy-20-oxoleukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)(2-).
5610	-0.84583646 1.8307278 -0.7280005 -1.5826612 2.8910587 -3.8852482 -3.251665 2.5891333 -2.6128664 1.4823388 1.595738 -3.4148617 0.7105942 3.1036036 1.0000595 -0.37213647 0.7966155 0.85451984 -4.354619 1.2426176 -2.4227011 -1.9674239 -0.79811263 -4.3718786 1.3173631 0.41380236 -0.6072177 3.155808 -1.7728025 -1.3322809 -0.4460271 -0.8540076 1.313744 1.0175916 -0.27873182 1.5928627 0.13400088 1.2964448 -0.19718784 0.38918608 -1.136561 -0.06795745 1.2954913 -1.6284846 -2.0592983 -1.1224678 2.798553 -0.3334215 -0.3151416 2.6281817 1.5135411 1.0455095 0.7946655 1.4160727 -1.8964939 -0.5404978 -0.8649945 -2.797147 -1.3189238 -1.1043346 -2.17529 -0.15894043 0.99276185 0.83950317 0.012873501 0.7475024 -0.55207443 0.05407387 -0.9331414 1.7814331 0.5644965 1.2761948 -0.8618709 1.0780386 -1.2239671 -1.5610842 -1.8808522 3.2713726 2.8248987 3.1684244 0.10389077 -1.6266391 0.21622413 0.29093862 -0.2514405 -0.6014723 1.2605524 -0.39200985 4.1100917 -1.1659772 -0.47032624 -1.8761841 -0.86662763 0.03113408 -0.23773435 -0.2276063 -0.28254032 -0.07155296 -2.8450356 1.0015165 -0.19815925 -0.6029395 -2.4862113 -1.3821703 2.3776703 0.6175505 0.8488807 -1.9334085 1.2751832 0.7116616 -2.1743789 -2.0027423 -2.6299078 -1.0714499 3.3118443 -2.7599232 2.941785 -0.21193197 0.5592363 2.9094222 0.8974043 0.37552306 -3.7530255 -0.6155973 3.0439174 -3.2970693 1.5972005 3.712105 0.4962541 0.8399862 3.1709526 0.2342666 -2.3719296 0.746587 3.218849 1.4591163 -1.350864 -1.1788126 2.851877 1.8979543 -1.2767847 0.13083866 0.51934636 2.1426442 4.890824 -3.8578598 -1.4748738 2.264023 -4.741526 1.780581 4.9435487 -1.745885 -4.34636 0.7197295 -2.4017227 1.396091 3.0783324 1.1626135 1.1334015 -3.1842923 -1.1756766 -0.34387332 -1.5884817 -2.248305 3.1199694 -1.1590444 5.254051 1.5594397 -0.7978557 -1.4721731 0.24915457 0.50869113 2.949977 -0.67735046 1.2434536 -2.0980353 3.3462148 -0.25154075 -4.4472275 -1.2122658 4.017972 -0.72205794 -3.3646615 -1.6958072 3.4451728 0.8412978 -1.8828616 0.1405934 -0.4166295 0.96840966 4.6800723 0.08601372 -0.55627435 -1.2352004 -3.2095027 0.30790198 0.7845801 1.0809082 0.38466877 -0.9777404 -0.8229154 -5.152263 1.1788378 1.1139177 0.25773707 -0.35138446 -0.35825217 -0.26261643 2.5941634 1.2183256 -0.83314943 2.9326084 1.0789165 -0.4824237 1.3386762 0.84254044 -2.065942 0.42027682 -0.18750139 -1.9756786 0.8047758 -3.837254 -2.9069684 -0.15003996 -4.4593577 -0.18150753 1.5863526 -0.9893581 -0.779149 -1.5483459 0.61215204 3.8309872 -0.14067812 -0.9446089 -1.3381853 1.1722101 0.38320488 0.5651678 1.1541876 -0.19274637 0.031337038 -1.3896314 -0.6266622 0.77576506 1.0531799 -1.8201386 1.3401153 -0.14188263 -1.3358028 1.5456333 1.4314929 2.7108886 0.39222848 0.33596352 -1.7235965 -0.7674413 1.796319 -3.734736 -0.26960778 -2.8378174 0.18993153 -1.8058769 -2.5393777 1.1933 -1.6517459 -0.87728053 0.54022 0.44111574 1.1492549 2.112863 -0.18638332 0.3114683 0.34704512 2.8913493 4.657973 -0.961017 1.0710008 1.5402344 0.070396625 0.42788693 -2.5134249 -4.891772 -2.1427271 1.9549007 3.0692952 -2.1695383 2.5719385 0.032359578 2.6959748 -0.16190948 1.7672037 0.36608565 3.2511635 -0.81130666 0.7874949 -2.7859213 1.3444633 -0.639103 0.35327286 2.3946218	Tyramine is a primary amino compound obtained by formal decarboxylation of the amino acid tyrosine. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound and a member of tyramines. It is a conjugate base of a tyraminium.
136165269	0.59482276 21.606583 4.098159 -15.533166 -1.2521311 -29.743511 -7.860484 13.938917 0.43316144 6.293434 14.278658 -20.114054 -2.7183173 10.077012 -0.15050168 -12.128268 -2.1746721 -3.6042159 -32.94524 13.377646 -25.987999 -20.394184 -15.272114 -19.486282 -14.286726 7.7654014 7.3759074 16.594389 -6.3006067 -21.487288 -2.0915313 -12.323949 3.1171083 18.412992 17.748173 11.575287 0.016341 17.281364 -0.57408917 12.830614 -12.199509 -0.53477377 -4.2195387 -7.235011 -19.023367 0.51372534 7.113454 3.9436119 -5.8678436 16.490318 23.527626 1.4758676 10.802109 14.276715 16.970087 -4.8075294 8.27309 -1.7934555 -11.915678 -5.533611 0.6435596 -9.661706 10.311271 9.97102 -10.124581 5.160682 10.978064 4.147978 2.6485915 -1.5266927 4.2944655 13.38677 -21.40236 0.4771495 -13.112988 -0.043705255 -18.927143 8.453835 5.7564816 14.969245 -13.7469425 -19.481085 -2.2146153 7.022402 5.432965 -7.4207144 8.633952 15.355771 14.609736 -3.8264892 -7.3267355 -5.275634 -1.1797504 5.176447 -4.227448 6.4005213 8.335212 -1.9277023 -8.897724 1.7812321 9.31191 0.19669287 -18.648502 -11.752437 1.6924396 -6.394447 -1.7616162 -1.8149959 1.6736666 14.981729 -16.242878 -10.383459 -14.667597 -2.3914707 19.162321 -6.3022933 4.96215 5.7815075 14.362034 15.653412 19.070433 -3.1580484 -25.92926 -5.7098503 14.246508 -22.343405 30.32256 25.460194 -5.749309 10.543161 19.632519 2.7437067 -23.655886 16.500256 27.611544 1.8190203 0.40705168 -7.5284777 32.936474 9.710052 -4.611796 -8.032285 2.5334852 20.509958 31.351421 -23.696405 -3.2382917 20.13835 -18.761318 2.3253202 14.979338 1.5690672 -31.254892 1.3661369 -1.9146762 2.3160372 24.696537 13.906753 20.002289 -12.597929 -21.926607 2.6374843 -16.56114 -15.931191 12.051374 -19.81905 34.409786 10.275731 -13.208445 3.9825666 0.8965006 10.054653 13.843052 -6.0824537 0.9148336 -7.63055 27.175423 16.407408 -8.21528 -18.451868 8.398059 -2.9048479 -13.074913 4.4304123 14.924138 -1.3551419 -7.398241 4.604531 8.397355 7.1639 25.126913 16.999538 0.3599733 -6.0970144 -11.239568 3.9190712 4.693797 3.4121249 -0.81998044 -7.5297623 -8.995934 -10.825127 11.153707 19.177324 5.415407 1.0547423 4.5176225 1.0022533 16.104803 13.054608 2.9831996 4.609875 0.5647091 5.413312 5.1618285 10.554483 -12.343677 4.3289003 9.45319 -3.305513 0.44507313 -12.603218 -14.024852 8.240587 -25.40265 -6.19976 1.3997626 -2.312953 -7.4976587 2.591807 -2.6484916 13.900263 -9.095291 -8.33103 6.2917676 0.0037677903 17.303095 -3.1918676 -3.1862009 -0.6987099 9.419851 -7.0911794 -4.8382545 -8.183401 15.970243 -5.4855046 1.9645674 -1.3729839 -7.484003 4.39691 17.766895 10.872986 3.2555037 11.161481 -6.16546 5.5980673 13.775765 -17.843794 -0.9177741 -5.9503374 3.2916138 -13.789764 -3.3718493 3.756371 -1.1374303 3.1697917 3.1759336 5.0380964 14.695962 -6.1896906 0.22232883 5.591698 9.135663 10.381365 30.445837 4.2875676 7.6476707 -5.4796796 -1.815671 0.93273675 -7.9854035 -8.015057 -5.4086986 6.571825 21.719854 -6.612614 0.043798387 -3.5805798 12.833111 -5.709303 21.764025 -0.41775468 22.62375 -16.07879 -0.40357012 -19.87214 -5.0266614 2.9319918 10.893823 9.350807	Tatiopterin(5-) is the organophosphate oxoanion and tetracarboxylic acid anion formed from tatiopterin by loss of a proton from the phospho group and from each of the four carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tetracarboxylic acid anion. It is a conjugate base of a tatiopterin.
903	-2.762805 2.2562237 -0.55659527 -1.873549 2.1909208 -5.281953 -2.607635 2.302639 -1.7913115 1.665865 2.8673584 -3.531354 2.5865216 3.9091468 3.9902997 -1.4567525 2.5251698 0.94940865 -6.730974 3.6325126 -3.444435 -4.392308 -0.7000197 -6.05787 0.14631987 0.30802068 1.6726159 5.0943456 -2.8980887 -2.874453 -1.8457983 -1.7528464 2.2571821 2.3043818 0.7717067 3.5484426 1.1091048 3.8593502 -0.47404724 1.8108898 -0.7643868 0.44570878 0.6507539 -2.8800983 -1.5362154 -1.2028155 4.1645327 -0.15206915 -0.005009137 4.4950705 3.4215117 0.8112001 2.7770236 2.7343874 0.16303767 -1.9618506 -1.647117 -2.6360703 -1.8865227 -1.3705575 -2.2874806 -0.06420539 1.0175166 0.5571282 -1.6439466 1.0893428 -0.7261838 0.087186605 -0.52755904 1.2570429 0.9741865 2.2306087 -2.2564845 0.21082276 -1.6143059 -1.4388334 -4.573311 2.9918215 4.2303424 5.176602 -0.18963136 -2.030758 -0.7115289 1.3331263 -0.12479895 -0.63482106 1.7628621 -1.1376582 4.5535 -1.2978431 -1.1640583 -0.45688725 -0.33087906 1.8181266 0.4640295 0.15073241 0.5859717 -0.033767976 -4.8393283 -0.28225645 -0.47302678 -1.7244681 -4.8093963 -2.2155936 2.8990288 -0.22461478 0.8266442 -3.742225 0.7478249 2.5672855 -2.0155447 -3.5436995 -3.7934077 -0.4955576 5.353058 -4.396802 3.9095626 1.0037814 0.88651246 6.519607 2.506203 -0.36500525 -4.049279 -0.75257635 5.2500887 -5.499131 4.0199213 4.309649 0.15016328 4.181056 5.5171657 -0.026842654 -6.493638 2.1354122 6.482583 1.8804089 -1.7934741 -3.6982863 5.8824654 6.465613 -3.197969 -0.97217155 -0.06607288 4.5526843 7.2251053 -6.6295967 -0.7981614 1.5471671 -6.4107814 2.3654068 4.621239 -0.80637795 -8.79102 1.8161178 -1.5064948 -0.31437972 5.2796497 0.93060124 3.0853353 -5.8702307 -2.9067733 0.7769878 -1.9649574 -4.715281 4.8623986 -3.709886 4.954616 3.114993 -2.871121 -1.4260541 -1.6591482 1.5327474 3.912056 -0.8641331 1.904942 -2.564017 3.860936 2.6538944 -3.882686 -2.3613086 6.406794 -1.5136976 -3.5545483 -0.53587025 4.653962 -0.8353353 -4.4712124 2.16684 -0.5744697 1.0470877 6.6162405 0.99603367 -0.26821536 -0.6290607 -4.062188 0.63013256 3.423949 -0.27243772 -0.64946055 -1.9288895 0.06051803 -7.24056 2.7497675 1.71618 -2.0418537 -0.104788564 1.0881605 -0.0892227 4.0212173 2.8531117 -1.0998508 4.9961443 1.2000301 -1.7696483 4.08025 1.1703327 -2.9371967 1.5982314 -0.5188032 -1.9534063 1.0471337 -1.698332 -4.490733 -0.7546828 -5.8194747 0.60075486 1.9199687 -0.5452394 0.78544915 -1.8318157 -0.16681151 3.986442 -0.18686146 -2.609897 -1.0121869 0.59353095 0.4502086 0.41477787 0.8577554 -0.28757623 2.8545253 -1.9318146 -1.7564194 -1.3043042 1.0579214 -2.2155752 2.0198767 0.13139683 -1.7919474 2.9552085 3.1400979 3.6331704 1.1747478 0.6107939 -4.7277923 -0.73060906 3.3077836 -5.166588 0.9278921 -3.9838555 0.21593423 -3.6928484 -4.498377 1.385191 -4.482703 0.114282474 1.1523498 1.8838552 2.2511878 0.5257003 0.6648932 -0.57881296 1.121086 7.3575745 6.6462955 -2.4733493 2.1320875 2.2396429 0.5149555 -1.117394 -4.1381245 -3.9877262 -3.2758267 3.330819 4.074696 -4.0022807 2.6103468 0.48496032 4.9330087 -1.1236334 3.937087 0.62897015 4.8187246 -1.5645895 0.9214308 -3.357128 1.3347132 -0.35298124 2.890082 2.5995123	N-acetylserotonin is an N-acylserotonin resulting from the formal condensation of the primary amino group of serotonin with the carboxy group of acetic acid. It has a role as a human metabolite, a mouse metabolite, an antioxidant and a tropomyosin-related kinase B receptor agonist. It is a member of acetamides, a member of phenols and a N-acylserotonin.
132282507	1.4034492 2.6792347 1.3670025 -2.3063283 -0.77243936 -6.4100046 -0.9313666 1.3809215 2.6450298 2.6737878 0.8763751 -1.8560069 -3.2868526 2.4984066 0.418299 -0.70371866 2.610728 -1.494993 -9.975234 3.7738752 -4.469109 -7.7552 -4.3043118 -4.4167356 -4.1128073 2.555013 0.93599087 5.3915963 -0.4812882 -3.6830912 -0.29366407 -2.6861746 0.7482828 4.5481052 7.7357903 1.286638 -1.995477 6.90638 -1.5211644 2.0686576 -5.4410157 -0.5038561 1.3543216 0.16573715 -2.7076828 -0.110607 -0.006672131 1.1229293 -0.23767714 6.9988112 4.1460876 -1.7991499 4.8487096 0.8820346 5.455418 0.07841343 -0.15379077 2.2354474 -1.3137192 -0.3147515 0.8731669 -3.5160925 0.08726872 5.1886916 -0.7698786 -1.1748757 1.6445504 0.9614013 1.66317 -3.9563222 0.5881852 2.5765376 -5.6157417 2.2183716 -0.8489641 -2.4432063 -6.165704 4.828273 0.048490167 2.1405163 -5.7020054 -4.1929517 -0.8326238 1.7862189 2.5241587 -2.031409 2.2102094 1.652602 4.526943 -2.2993906 -0.7791539 1.9923859 0.8507654 0.5408465 -1.8562869 -0.7189897 2.714315 -0.59483427 1.3080119 -1.1983562 4.232978 -0.5213344 -4.5732164 -1.8674049 1.4494917 3.1033936 -1.402182 -2.0299158 0.2991633 4.6424584 -4.3484683 1.4860468 -0.31522468 -0.104019806 5.730768 -3.341327 -0.32964462 1.6749835 4.4292636 3.369629 5.438647 0.7951403 -5.2043986 -2.1516533 2.2357397 -10.130854 6.85573 4.0917883 -4.4331355 3.5059898 2.4393075 -1.0110639 -6.6183105 5.914524 7.884361 2.0411136 3.2089224 0.076673135 7.9381285 5.164261 -3.6453748 0.2720772 -0.24520451 3.2004988 8.315648 -4.977451 -3.8068001 8.31477 -5.516075 1.6935846 3.2812634 2.2896013 -4.8370214 0.16823949 -1.6507908 2.4323575 8.03338 5.2446327 8.685802 -2.555471 -9.954545 0.91529536 -4.0659065 -2.0805638 1.9782432 -2.0290194 9.418736 5.4418206 -5.620728 1.6281415 3.8559983 5.436619 1.5923755 -0.26078904 -1.132178 -0.77527267 7.1964216 5.587143 -2.4570663 -3.2231264 -1.0166818 0.7842341 -5.2304554 1.2029499 2.15378 -0.5497553 -0.9641494 -1.82145 1.2936391 2.1904511 4.239368 5.992468 0.52303356 0.71977067 -0.87611413 2.6877518 1.2809536 2.3718288 1.8530878 1.0711985 -2.3439856 -0.09749101 3.58344 6.6607275 1.9327233 -1.7618517 -0.6163264 0.26400763 -0.47089347 3.3552384 0.118664436 -1.5430843 -2.759854 -3.9025803 -0.33112 2.5532126 -1.9155576 -1.6769761 1.6502795 -1.6871386 -0.78977895 0.6106122 -1.9828174 4.059622 -5.7306395 -2.9930453 -3.608372 1.303406 -0.29658574 0.99401104 0.69194955 0.9098948 -0.43622416 -0.89249694 -0.52564025 0.7848323 7.1348987 -0.37929952 -4.541343 -2.4843738 -0.29063296 -0.82954156 -0.6762416 -0.5090866 4.184192 0.18078037 1.2256386 -0.7731829 -1.3012238 -1.0075681 3.9702997 1.190099 -2.1631033 2.4063652 2.0179846 2.1834557 3.1570797 -6.3269596 -2.9260845 -0.39846748 -2.1922352 -2.9979353 0.029963195 -1.2784582 1.5798117 -1.0178931 1.856296 -0.9921222 4.7314806 -1.3255656 -1.7723825 0.34339166 3.0428107 0.7448135 5.6061783 5.3090315 -0.11110431 -3.8648374 0.8745451 0.61367804 -1.4557344 -2.018141 0.35600173 -1.1327335 3.953211 -3.657147 -2.0075088 -2.4248354 5.566411 1.3091037 3.5376 -1.80577 7.9388304 -1.2070321 1.1952513 -7.289328 0.13445319 -1.1134119 3.671138 3.217516	Oscr#9(1-) is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#9. The conjugate base of oscr#9 and the major species at pH 7.3. It is a conjugate base of an oscr#9.
121935	7.031287 3.0100179 -1.2297591 -2.9888442 -5.554271 -5.990928 -5.777241 -0.040197037 1.3987385 11.118334 6.568137 -6.6011 -1.2461425 12.093748 2.655756 1.6160184 12.797314 -3.0791621 -9.584405 5.655232 -8.963938 -8.890582 -8.703637 -4.145121 -10.754493 2.5370557 1.3600469 18.80996 -2.430537 -6.0146456 1.4504006 3.0342107 -1.2454212 7.5374937 12.400609 0.54347247 -0.51493907 4.8318787 -7.687099 1.8473586 -5.3824205 0.7706847 12.385279 -1.2247107 -2.3896456 -3.8131225 5.065404 -2.4386275 -2.1950312 7.0391755 6.292882 -4.3593545 7.666223 -2.0511234 3.195109 8.292871 1.7169634 6.451327 -1.466241 -1.7274053 7.2885494 -10.488284 -1.8011407 13.805569 -2.743976 -3.6630633 2.7486756 4.1828485 2.978829 -3.750538 -5.2700677 4.247471 -7.0311894 0.83465195 4.893849 -5.6752687 -2.4595773 10.013224 4.6420636 3.7349374 -3.9059772 0.17335285 -0.16506566 9.366109 3.5704286 -7.8844185 6.5389886 -3.9578834 14.834141 -5.7231703 4.103535 -2.1884353 -2.5642033 2.485407 -1.9155015 6.630319 -2.0211258 2.537944 -3.1054003 1.1255909 1.1694374 -7.843719 -7.426124 1.4548544 5.0863347 4.8531985 -9.260838 -4.6629605 -4.4038167 10.172007 -10.32862 1.8156588 2.5621328 -1.9266236 5.2046447 -6.12067 -0.8902713 0.14237612 6.057651 9.294727 3.9926658 4.6279807 -3.1057196 -1.9479065 6.298005 -12.473064 10.146171 6.654829 -5.195791 10.677298 6.0562816 -0.3325683 -10.849651 2.5829043 8.118309 2.0821218 5.3815417 5.7545724 10.0022135 6.40369 -9.641027 0.7611146 2.0319626 6.810344 2.3211157 -9.678763 -7.1327267 6.593462 -7.2605686 1.8817106 -3.9153497 -4.9293175 -7.4629183 5.4010897 4.075453 -2.667042 4.4958367 6.5729446 8.384467 -3.5100026 -6.620415 3.0766149 -8.390921 -6.3415227 -12.506626 -0.87079424 8.940701 3.8212159 -4.520423 -3.406732 0.11194807 7.03809 0.045392975 2.3095994 -2.5874245 -4.622598 1.6260533 10.704914 -5.412803 1.3583788 -0.7352934 5.4047146 -7.258312 -0.10996391 7.1299505 0.34538856 -1.6351651 0.47927162 2.2399325 4.975723 7.6411905 8.577115 5.2093835 -7.147396 4.1036887 3.7300382 6.3301535 -0.467496 2.8452427 4.7338486 4.3240952 -0.4930337 7.4161615 7.6043825 3.821012 5.3478737 2.257721 -1.7915454 1.8682911 4.954886 1.051616 -1.6156523 -6.1624274 -6.1780677 1.6617767 4.5281157 0.52459663 -3.280621 0.07793583 1.0080365 5.7255435 -6.456603 -4.1330767 0.16505982 -2.1097035 -8.408123 -4.6865215 1.9682779 -0.066827565 7.371874 -0.55313766 -0.39807555 5.0935593 -2.0133126 2.8147569 3.3034353 5.23522 1.1608027 -0.665671 -9.5295515 -6.8276844 -0.81348586 -2.281455 0.9244326 -3.7248883 1.7628026 -0.57454824 4.6568093 -3.039452 -5.1670246 3.0993552 3.8929513 -0.8672106 4.5780487 -1.0340644 6.627707 6.0196767 -5.175994 0.08863875 3.1237984 -6.495268 3.6959722 -5.9380746 -1.5701075 -4.9115567 -4.233701 3.111176 -3.8409781 6.3428135 -0.8310004 -2.4051058 -3.1499965 -5.1363997 7.4950757 8.931897 -1.6347208 -3.4127562 -1.0852679 -1.8014472 -7.767467 -12.231123 -2.997214 -2.2437735 0.7528658 2.1078062 -7.7859163 -12.937557 -2.3821337 11.595067 6.6971774 4.3359485 0.017363466 14.330135 -1.5342859 -4.909566 -13.356188 1.4755716 -0.43567747 2.6680193 5.371925	20-hydroxycholesterol is an oxysterol that is cholesterol substituted by a hydroxy group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.
119035	-1.6421896 2.922424 -3.753911 -1.1600355 -3.0155344 -2.3260837 -3.1033888 0.28087425 1.1683902 1.4463717 3.7829337 -4.6860347 1.0661172 9.00515 2.5529418 -1.3586158 3.138652 0.62241304 -7.368413 2.429161 0.12629175 -3.816275 -0.8313509 -0.57184595 -0.6356229 -1.7360492 -0.89214134 5.441043 -1.1733658 -2.922519 0.0019496679 -1.2143513 0.79196894 3.3341832 1.7106675 3.7267914 -0.6260937 0.6529217 0.22107956 -0.46284065 0.8685899 1.1965054 0.56218797 -4.607423 0.28720668 -2.8203557 2.0666432 -2.444919 0.80752194 2.4804137 3.8589797 -1.2500951 1.1967529 3.000782 -0.6807964 0.91287154 -1.2394701 -3.0220456 -1.0623658 -1.0999068 -0.70021 -0.7633141 -3.1473818 1.0057495 -1.0279932 -0.37529835 1.638777 3.9969702 -1.0984521 2.5457168 1.8519396 0.2643952 -1.7276242 -0.115504414 -0.2520665 -2.221098 -3.4531052 5.2782025 4.2591224 5.6530147 -0.5713467 -2.021499 0.90391487 2.1173058 -0.044190824 -0.5151712 0.26287052 -2.6758463 6.033312 -3.308088 -2.0096183 -0.6207945 1.0028775 0.08599003 -0.94451386 2.9650486 2.138827 1.3943567 -0.84597886 -0.35233766 -1.2091182 -4.9349365 -5.2182736 -1.6262839 3.0578372 0.16906115 0.69257677 -3.4019697 -0.04997323 0.122114174 -2.983293 -1.6194507 -2.9008446 -1.8580165 3.0048425 0.4196759 0.4076463 -1.454289 1.0517638 2.3116992 1.9865481 -0.7877608 -2.4288514 -0.8206185 2.6635132 -4.041248 4.2441173 0.7333503 -1.174462 2.5127141 3.2578945 0.6670111 -3.3348265 -1.0133079 5.493761 1.8731756 1.2096493 1.2545178 2.5729113 6.1290073 -2.3358223 -0.94870913 -4.1500516 0.9552998 3.387974 -2.6184006 -2.3496234 0.00024677813 -2.4183812 -0.4388349 2.6810815 -1.613424 -8.972374 1.7861776 -0.64810014 -0.15005901 3.5325413 0.89547026 -0.7124392 -3.4482973 -0.7089231 2.5425515 -1.8602554 -1.3223572 3.3860795 -1.9598085 4.332422 2.52043 -2.302395 -2.5851681 0.32981962 1.1470565 2.1398034 -1.079822 -0.50869757 -1.5858864 1.992733 1.8787344 -0.70360327 1.8174124 1.1219223 0.017160736 -4.1388645 -2.5766704 0.1479683 -2.2486389 -4.642926 4.629513 -0.09964327 0.13595307 0.9871105 1.6380404 1.5926394 -0.8564917 -2.1776497 -0.89968807 2.4847865 -2.1645327 0.06338242 -0.36179203 -0.5238306 -4.5348177 0.33613876 2.4475174 -0.08281608 2.1331804 0.24966916 -2.5523922 3.0555773 1.3141891 0.45098156 4.5529017 1.402448 0.41757548 1.3025997 -0.74354404 -0.93288547 2.2590318 -0.095722556 -0.8368525 0.8160889 -3.8289585 -0.5406816 1.0183122 -3.1980338 -1.9645475 4.413669 -1.4305495 0.57770187 -4.1713314 2.072796 4.0659356 1.7452165 -3.2970538 0.66476655 0.37356392 -0.57523924 -1.239801 0.6237938 -2.6094549 -2.0991678 -2.2856705 -3.0902631 -0.1501505 -0.33695737 -2.4949527 2.60979 -0.5308243 -0.9123494 -1.3179295 1.4319696 1.759218 0.54367465 -0.13355309 -0.42320853 -0.58036834 1.3203102 -1.0390606 1.4806621 -1.3885683 -0.86120915 -3.5052032 -3.0660248 2.0424325 -2.1156704 0.62630856 1.5625038 0.8973378 -1.0837064 1.4221516 1.4375896 -0.99577194 -0.12857153 4.617779 2.318615 -0.9559805 2.6541376 2.9717062 2.229876 -2.0255089 -5.787852 -2.5493772 -2.8858607 3.2173827 4.0662217 -2.6282115 0.10031155 1.4940064 2.8472931 0.49477243 -0.8578731 1.4233217 4.3955283 -0.80871224 0.09375225 -3.389761 2.564269 -0.41566053 -0.342516 4.2612433	Fumigatin is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a methoxy, hydroxy and methyl group at positions 2,3 and 5, respectively. It is a mycotoxin isolated from Aspergillus fumigatus. It has a role as an Aspergillus metabolite and a mycotoxin. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.
71728401	3.092204 8.566203 0.68676215 -4.1704845 -1.5539861 -6.8579607 -4.867227 2.9212732 -6.3667617 6.5985336 7.655404 -6.1680613 2.2464082 2.9867637 2.0628169 -3.604203 4.592716 3.9883885 -13.204263 3.9553418 -2.9926124 -4.817909 -2.2746153 -9.3419895 -6.2424088 6.6670995 3.0612803 11.421922 -4.1312323 -6.5167084 0.04117644 -4.678314 -2.1357787 6.5585113 12.856217 5.8483973 -1.2750331 8.647732 -1.7980399 3.7561026 -0.20970604 -5.168513 -0.12852061 -0.39909652 -8.900706 1.3180355 -0.8441615 2.5544624 -1.5992985 5.7064962 7.0254426 3.6551845 6.9679565 5.2233105 3.4158432 -4.73548 -1.251526 1.0823457 0.6853499 -4.697521 0.62673116 -9.343231 -0.11566588 11.075387 1.8987507 -0.3187652 2.65335 0.1500113 4.1869726 -7.929629 3.5308769 0.49244726 -5.697111 2.2752988 -0.5433346 1.9184418 -5.1328907 8.109944 2.4339004 1.3820894 -5.311267 -0.4838981 2.8295546 8.41936 1.9943626 -2.3464305 0.09598899 -0.23554286 9.687399 -7.189664 2.470052 3.19033 6.916433 -1.8092871 -1.5547383 0.307663 -0.4067374 0.25628537 1.6818204 1.7630737 4.7349167 0.27011478 -6.4863625 -2.135259 -3.7068985 5.609103 -1.5031775 1.7786157 3.3255842 6.680602 -5.5211296 1.0673511 -9.490814 -4.5465117 0.54598916 -0.29065505 -6.06271 6.053396 6.2445016 9.190011 10.634908 2.3017712 -0.3182907 1.0115091 7.538334 -16.7345 9.394091 11.436272 -6.0389457 8.096739 9.338068 -4.5764303 -4.892476 3.3332334 9.133309 -4.134407 3.2164507 1.4538574 11.882081 3.5836287 -2.2534804 0.59308445 2.5900164 6.5741587 9.531103 -12.894233 -3.8913188 9.145422 -8.532831 -0.58132493 -0.2549382 -2.0528948 -10.573602 3.2038066 -1.9486623 1.3407587 2.6944535 9.230447 13.477342 -3.6659856 -11.641849 5.1902366 -1.453051 -5.7775393 6.918699 0.24422365 6.7486353 8.819518 -4.225263 4.7219615 0.27987817 8.730524 0.23745987 1.3931522 -2.4536297 1.5295426 11.71098 4.654748 -5.8481474 -5.568735 -0.29131174 1.9863873 -7.642174 0.48649397 6.8348765 3.133318 -3.295514 -3.5117822 5.171482 6.209048 2.9167514 9.951326 0.20230195 -1.9907285 2.562148 5.580086 5.42185 3.4570107 5.4573236 2.0601077 -0.5542445 1.0452914 2.16319 1.8674293 3.787933 -4.6562376 0.33604562 -4.9055305 2.610675 -1.697383 -0.8873606 1.6407408 5.1537495 -9.444254 2.9701827 -1.6217055 -0.605896 -5.121744 5.927019 -4.431691 -2.7031558 6.092734 -4.0392513 5.639777 -13.914861 2.3611631 -8.547063 0.6602005 -4.263226 6.3295975 3.3550155 0.7892877 -0.12948984 -3.427376 2.3404572 -1.6045536 9.275986 -2.5839987 -8.196794 -6.845355 -2.8619688 -2.4119382 1.1918137 -3.540545 2.9691944 3.5177667 -2.18402 -2.5248513 -5.093566 7.5457125 8.52634 1.2470586 -1.7734185 4.088551 3.9233449 -3.4766576 9.125833 -4.424433 -8.850021 -3.9393277 2.763156 -5.0924034 -3.3101542 -4.072333 2.362053 2.145561 7.32973 -3.588815 7.859472 -2.8410902 -4.353536 -1.6963637 0.09065682 0.68861264 1.6384819 11.712627 -1.4002087 -0.4728741 6.171853 -4.004179 -6.652722 4.435625 -1.4537984 1.6009842 7.0077524 4.0879173 -1.738303 -3.0440664 8.506102 6.616105 4.7589025 0.14555423 6.704391 -2.032119 2.5787413 -3.7538428 2.8207388 0.6563007 2.3216639 2.5963907	(8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11R,12R)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate.
18343309	-0.3936147 0.038709685 0.6169866 0.16282254 2.1003914 -3.7101781 -1.7334614 1.2500457 -1.218875 2.9811816 3.372243 -2.7398326 -0.76762 1.8507458 2.247676 -2.617149 -0.86063254 -1.6376183 -3.6756392 1.8590392 -4.1548343 -1.4064817 -2.2843661 -3.6147387 -0.2893646 1.6781545 0.8497621 3.0243194 -3.6550703 -2.1329114 -2.594512 -1.5171351 -1.2480251 4.084181 1.35563 1.3085676 -2.729485 3.58915 -0.8066602 0.6758465 -0.20529611 -1.8932139 2.1707215 3.174035 -3.1649978 0.054178186 2.557455 -1.1243445 -1.5645102 2.0900962 1.3234507 0.37497312 2.6771543 2.716685 0.09229471 0.1315138 -0.6449894 0.73291075 -1.4612938 -2.062392 0.31629443 -1.1574576 0.22401524 1.5227828 -1.9929597 -0.35105854 -0.008403957 0.64727277 -0.57850873 -0.06841233 1.3449507 -0.7658653 -0.7347247 -0.36110938 -1.0176984 -1.9534116 -2.276105 1.1203854 1.6773723 1.4265435 0.035601795 -0.51161605 -1.9343855 2.2886481 -0.1358097 -0.9288208 -2.8864436 1.3324829 1.7234229 0.8852107 -0.23869658 1.6745988 -1.2688705 1.5524507 -0.8813368 0.20956278 2.1083949 -1.6648842 -0.14942831 2.4334807 -2.4558625 2.2384002 -1.183109 2.126185 -0.86374325 0.1407341 -0.46467394 -0.7582293 1.0668625 2.16626 -4.7591743 0.115334615 -1.1361642 -1.6090393 -0.13461927 -0.20788577 0.5133429 0.14384699 -0.24671292 4.69519 2.4517722 1.335867 -1.7573436 -2.1128075 1.5124164 -1.7116578 3.8446622 -0.7174122 0.62057066 1.6564631 2.4526083 -1.3433326 -0.16861668 2.7720125 -0.6106265 -0.8045771 2.4242961 -0.5799222 2.4241471 2.0992532 -2.168757 -0.10937727 0.96843565 1.5764482 4.629375 0.073716864 -1.9396709 3.1918 -0.8410814 -0.09495789 0.6746347 -1.524506 0.79936004 -1.2985349 -0.30297193 -0.8802408 -0.47946775 0.51033735 2.437034 -0.3355431 -2.1651418 0.86731356 -2.3849764 -0.27198154 1.2738343 -1.1393112 0.7083974 1.4289677 -2.7331526 0.52686214 1.5150084 1.3484142 0.4081043 0.09692043 0.012690506 0.1467965 4.2686462 3.4678268 -1.4767537 -2.7986567 1.0173901 2.7583447 -1.0536598 0.07188681 1.524461 2.1209233 -1.104705 -0.48144904 1.2844528 1.5492285 2.99713 3.2390325 0.86146075 0.1788592 -1.8324763 -0.58797055 1.1267343 0.7515378 0.6939142 -1.1154746 -1.8368449 -4.056127 2.454732 3.3904922 -0.4260695 0.92812645 0.043128163 0.28000778 1.4661883 1.8059356 -2.7994077 0.12143667 -0.49703336 -0.0552745 2.420795 0.06382808 -1.1580476 -1.2729809 -1.1761521 -0.56567675 -1.5473458 0.55027497 -2.0019906 1.1006758 -2.5968118 -2.0599856 0.3685836 0.94896585 0.17934081 1.1616179 -0.17571081 2.600068 -1.2715861 0.5238453 0.5775027 0.25598857 1.8611668 -0.116448894 -0.61831015 -0.40759987 1.2686925 -0.09642467 0.48130044 -0.8925054 -0.53962755 0.4808315 4.574776 -1.7239649 -1.7882934 0.07517139 1.0270257 1.174489 1.0697956 0.16552244 -2.0100107 -0.9951716 1.3008976 -2.534954 -0.84685004 -1.4103523 2.5613315 -1.5334895 -1.0014433 -0.7145179 0.6859669 -0.7176877 1.9685087 1.2351854 2.7085342 1.5380266 0.32109004 -1.6542988 2.15805 4.543417 3.4714315 0.040278032 0.7746698 -1.2396829 1.5326812 -2.6741915 -1.7850494 -1.5221243 -2.1326885 1.5258578 5.012281 -1.2084054 2.0052717 0.44967583 3.4783635 1.5154916 5.7522917 -0.03290002 2.2627184 -1.0891763 0.08227266 -1.5702019 -1.1816522 1.0224833 2.9316733 0.512391	Methyl-CoM(1-) is an organosulfonate oxoanion that is the conjugate base of methyl-CoM, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a methyl-CoM.
12775252	-5.133362 7.534025 3.8364208 -1.0784256 0.6664356 -24.481882 3.4105034 -1.2905905 14.636562 5.8588123 -0.26936635 -5.638447 -11.311356 6.396083 5.956739 -2.218147 6.8716507 -11.836784 -29.142382 13.354591 -7.4131002 -21.268974 -14.007052 -6.198353 -10.559843 2.8328547 3.9914443 7.761521 2.2984498 -9.268559 3.2882917 -2.698746 3.798932 11.38882 20.38274 1.5627041 -6.2066326 12.728291 3.4751456 0.93226635 -12.816804 6.3261623 -1.8321171 1.0998801 -4.4659076 -0.93616223 -0.87212974 8.141764 -1.2617815 26.405794 9.536414 -3.7607028 12.989429 2.1028798 20.379892 0.39574522 -4.6479897 13.24732 -4.005087 -2.4560184 6.646803 -8.699333 2.6651554 6.643341 -8.949763 1.3872167 6.840312 5.173245 -0.6062203 -9.256445 1.5836358 5.5590634 -15.918647 5.0309973 -0.4641075 -8.136417 -22.515125 12.951859 -0.13802803 3.5494509 -14.570392 -9.502837 -7.3670883 4.5345397 7.5768485 -4.285001 10.684147 2.5611854 10.554415 -3.8930433 -2.968852 0.44283992 0.1316802 6.6250987 -3.326817 -4.2689204 11.849802 3.1143684 0.57134557 -5.100363 12.517616 -1.7895623 -17.22983 -1.0462456 11.489663 4.3165174 -3.0736234 0.62558097 1.7572235 7.7756777 -10.490589 6.9279675 3.0092118 -1.9362209 17.762896 -12.256903 -4.0079455 7.937043 12.569398 9.76214 10.611275 3.7994857 -12.642931 -5.252686 9.095725 -24.01379 21.812351 10.655694 -15.801583 11.282049 0.34856138 6.8441453 -17.683502 21.69162 26.1752 4.653022 5.367838 -4.3910317 21.622158 17.648317 -8.711044 -0.8452543 3.3423471 5.9571548 26.91783 -10.653864 -9.483578 20.702354 -16.081308 1.6380756 9.819437 4.8900266 -12.812774 6.424426 0.6512736 5.3769293 22.72818 11.764593 25.155619 -6.6268773 -23.945465 1.5523949 -11.51309 -1.3353034 7.2693305 -3.5855553 33.58266 11.181848 -15.066868 0.080265984 10.721078 14.841996 10.194668 -1.2078006 -3.898058 -0.071256354 17.666183 17.514732 -4.703267 -3.1556833 -12.701946 2.211509 -12.868365 0.8636312 1.2956055 -4.334737 1.8803232 -9.038652 4.105013 -0.8714063 9.46164 6.630891 4.259363 7.328735 2.0135047 8.090927 2.7342873 1.8105035 3.2753491 2.7564526 -0.50321704 -2.668211 6.5540447 16.956703 5.295389 -1.0582862 -1.4932036 0.7996197 -0.3778517 8.835125 2.810757 -3.4888735 -8.438732 -4.276492 -6.051102 11.355976 -3.146423 0.00023750961 5.8595862 -6.451584 -1.9094206 0.7162114 -2.4867435 11.827965 -5.5581107 -11.029668 -12.030315 4.579763 4.4703097 6.6166463 -0.4091518 2.820309 1.958529 1.1205618 -2.8477259 2.191882 12.063017 -1.1803275 -17.23334 -8.223214 -3.4916666 -0.7571883 -1.317591 -3.8183088 10.302756 2.4838924 2.7574935 -8.792822 -3.6438098 -3.3998547 5.0016627 4.6668224 -7.2747416 8.322391 6.822509 10.501413 0.96533924 -17.437338 -7.24196 4.8721952 -8.380014 -7.2362556 1.8241696 -2.061927 2.221921 -3.9420717 8.587731 7.482526 13.269932 -3.0736752 1.0320522 -0.17266934 2.6896963 1.9641335 17.748173 16.417902 -2.9174473 -7.9299765 9.493308 8.814862 -1.4288242 -2.6324666 4.213813 1.327251 11.738479 -11.168976 -6.871773 -4.6222777 14.990465 4.2665334 7.8000145 -9.090472 22.028753 -3.089251 4.4806175 -20.0736 -3.712202 -4.4908504 10.216394 5.300523	Beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is a glucosamine oligosaccharide, a member of acetamides and an amino trisaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
104811	-2.0078034 5.3644567 -4.273696 -1.8502493 1.391643 -6.763655 -7.1771755 3.9501698 -4.9119377 4.168088 5.2540627 -8.478733 0.8524153 6.4841747 1.022479 -3.4073493 2.5854402 2.914962 -8.930791 3.131282 -4.5731325 -0.72766846 -1.3235111 -6.9641128 1.6174449 -0.97715116 -0.10005806 7.4827943 -4.0462584 -6.6440296 -1.9015445 -3.7052476 1.5323716 3.787051 0.0738114 3.8528078 2.3198876 2.2868724 -1.9442799 1.7651917 -2.7299454 1.4335121 4.0301056 -2.6212246 -5.759314 -2.6439993 7.629385 -3.2522476 -0.6748261 1.6578884 7.848236 2.6140044 3.8026798 3.0399108 -4.2779446 -2.0455008 -3.3284917 -6.625154 -4.880413 -0.86046875 1.3466475 -1.9427608 -0.84755737 3.1263275 0.16753025 1.5100815 -0.44548118 1.4285548 -1.38011 3.8042984 -0.079106 0.95876515 -1.4662056 1.8164692 -0.21031016 -3.3513744 -2.3939867 6.855021 6.727495 6.7969847 2.2313225 -4.803633 1.9471068 3.0626395 -2.8764806 -1.8177142 4.7805386 -1.0709937 10.154439 -5.436494 -0.98950696 -4.807553 1.1900167 1.1476157 -1.9050645 2.9916284 0.018893734 0.13060533 -5.267789 1.291091 -3.395098 -2.563018 -7.5145144 -0.43435568 3.8911984 1.6612362 1.5072882 -3.8678272 -0.1275821 4.2724075 -2.208409 -4.5133348 -6.337282 -3.8675654 7.105421 -2.7759247 4.3971286 1.1395549 1.6613499 6.023736 1.1594976 -2.0876863 -6.735797 -1.880945 7.6834226 -7.0189753 6.230752 6.733254 2.427599 3.759366 7.6331353 -0.4315051 -7.946495 2.4950476 7.99835 1.7597371 0.86887956 -1.5177642 1.3310429 5.399876 -2.1806893 -0.786211 0.073933214 4.07849 12.503056 -4.3018327 -2.379929 5.056426 -5.3200126 1.0457474 10.591584 -6.6138062 -13.206877 1.6558409 -3.7225196 -0.6761842 4.5261426 1.3376703 2.6447701 -6.9834914 -2.8896852 -0.97820026 -9.0652 -3.4125907 5.7583427 -4.663293 13.725798 5.497972 -5.698467 -4.186694 -0.30862042 -0.647541 8.813005 0.2619112 2.6548805 -4.501297 5.57583 2.2716858 -7.1647673 0.57687116 7.3970523 0.75863105 -6.04831 -2.8424556 4.8312583 -0.6229154 -6.296783 4.670926 -0.6136085 1.3108056 7.595746 -0.52208436 -0.1579126 -1.2532165 -5.971954 0.14658616 3.7708206 1.1983291 0.032993365 1.063158 -0.20926088 -12.749352 0.6970042 3.8454776 1.40178 1.3399761 2.5745075 -4.726706 6.1472373 3.0865686 0.8565033 5.929847 4.313008 2.0801353 3.928379 1.4912949 -3.5273318 1.3008729 -1.7799178 -5.2405467 2.70461 -10.930588 -6.6421776 -2.3119931 -11.6998415 -0.5177156 4.5643787 -4.0138335 -1.3755126 -3.1094341 3.3805256 8.25529 2.5480616 -1.1910074 -3.4116287 0.12923442 -0.3395896 0.724651 0.8511491 -2.0013828 -0.42679843 -7.327666 -5.127478 0.33076042 -0.78551674 -2.8416853 4.777079 0.06416804 -6.4383283 2.879331 6.17333 8.461654 2.299673 -0.3414542 -5.2608533 0.779226 4.5202928 -5.4108696 -1.8813637 -6.469494 -0.28251144 -3.624181 -7.31692 1.8777721 -6.0501213 -1.7230053 -2.6882293 0.02056481 2.6494102 5.607262 3.154948 -4.054393 0.30730033 7.7671976 9.712149 -3.7993019 2.4315336 3.4880924 -0.9912185 -2.5573196 -8.786227 -7.878145 -6.547813 6.599694 5.711082 -2.7153924 3.7344592 -1.1147888 5.934653 1.4435325 1.9103063 0.4703487 9.898652 -3.4305568 2.5884657 -7.0573664 3.1222434 0.5805359 0.7496107 5.436591	Oxyphenbutazone hydrate is a hydrate obtained by combining oxyphenbutazone with one molar equivalent of water. Commonly used to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a gout suppressant, an antipyretic, an antimicrobial agent and an antineoplastic agent. It contains an oxyphenbutazone.
71388	1.6002808 -0.041524783 -0.59010553 -1.4263022 -3.2911565 -0.4766658 -3.533659 3.242047 -3.881939 4.7802334 6.4446745 -2.3013558 1.5166246 7.3649178 1.9399637 -1.5767089 9.214412 0.42802078 -6.9503098 2.625486 -6.0585814 -2.8331337 -0.65514135 -7.3491583 -3.9473872 -3.4451241 0.70101225 10.134888 -3.2143698 -1.993978 1.0687791 0.0068963617 2.9743607 7.308083 3.3279316 3.3260841 5.2264104 1.6271403 -1.9292079 -0.5952822 -1.8323997 0.5301896 3.5289626 -4.317294 -1.6588491 -2.5707788 8.429248 -4.348581 -0.014599185 3.6986706 5.2829065 0.24101807 4.888791 0.35034978 -0.76504624 5.5370545 -1.2533028 -2.596517 -2.1320472 -1.1763092 2.6328807 -3.24406 1.1780668 6.487561 0.3335927 -0.8995948 2.4879997 0.34857368 1.5261748 1.2448374 -2.0227356 2.4438512 -2.4347801 3.8136814 0.9426377 -0.46852052 -4.5525885 5.9604526 5.757496 2.5522153 -0.99605715 -0.18021983 1.7994983 3.4123023 0.56440896 -3.9455423 2.4989605 -1.9854902 8.98561 -2.4588122 -1.6919988 -5.0268564 1.183256 2.07542 -0.34595045 3.1528597 1.6561868 2.2101371 -1.2994562 2.1436605 0.001013726 -2.0895383 -0.68015885 -1.2322835 1.7956715 1.8278995 -3.3178663 0.38806626 3.1838758 5.2439055 -5.5771995 -4.484738 -5.0566893 -3.837453 0.6630101 -2.0998645 0.31795493 -0.559155 1.3703747 4.9689984 -1.1308651 0.3634143 -1.0972637 -1.7007366 1.6771998 -6.4754815 4.301878 4.8939457 0.1583048 5.60741 2.4774559 -2.5868318 -6.9916687 1.2691194 2.479613 1.5545585 -0.126792 1.3515218 3.339087 2.7079127 -4.4734416 -1.4944172 2.0815525 4.3684106 7.946525 -8.042336 -3.9155161 4.8344073 -6.7975235 1.0845555 3.1195185 -4.972957 -7.1477966 4.7264047 -1.6447978 0.34890115 -1.467565 2.1196249 3.5800695 -4.609967 0.38216245 0.5315461 -4.27634 -3.6638422 -0.5456332 0.23280264 8.207557 6.9008894 -3.142582 -2.9732807 2.03434 3.108124 2.1932964 -1.0652492 2.7414489 -4.2807517 4.844687 3.1212382 -4.8115726 1.894546 6.7598557 -1.8391933 -2.9018824 0.90784717 2.9081259 -0.16123028 -4.317521 1.344379 -0.8261498 1.334952 5.43334 -0.49997032 0.73090416 -2.1396909 1.786338 1.6057125 1.5155573 -3.228698 1.1522803 1.8287715 0.5329842 -4.313208 2.5548751 2.2742093 -2.865396 1.7236468 -1.0843391 -2.488694 3.3337865 1.8534195 2.1069078 3.8401499 -0.4774564 0.626637 3.5497797 2.0149822 -2.025719 1.2878529 0.0038503408 1.2544653 4.234975 -5.6845303 -3.9191356 -2.5688288 -6.7142286 -1.136285 2.0075288 -0.46667132 0.772735 -1.015641 1.4774772 6.023676 2.4840374 -0.18364705 -0.24098282 1.2307985 -1.5615101 2.6807876 0.83453405 -3.0424616 1.9615123 -1.5661632 -0.704033 -1.0482485 -0.64828116 0.5726657 3.3187156 -0.49737045 -6.1188703 0.77510744 1.803343 7.28005 6.5206056 1.0428703 -3.6470454 -0.15781972 1.4787283 -4.48498 -0.6873229 -2.6419775 -1.8982255 2.3370187 -5.716231 -0.62138236 -4.526743 -2.4584057 -0.26100385 -0.3622223 3.2115364 3.4474256 0.10395673 -2.4966562 0.3218978 3.773718 7.3377066 -6.033495 -1.3737991 5.165596 -1.137838 -1.081171 -8.922983 -4.125105 -7.9105024 4.5203843 3.5343194 -3.0079925 -1.915964 -2.8375933 5.1554747 3.451895 4.421106 1.0713613 9.415039 -3.3967016 0.5015733 -7.6415014 0.434759 3.8540783 -0.905567 1.7962252	Tyloxapol is a polymeric compound resulting from the reaction of 4-(1,1,3,3-tetramethylbutyl)phenol with formaldehyde to give a chain in which 6-8 molecules are linked together by CH2 groups ortho to the phenolic hydroxy groups, which have then undergone reaction with oxirane to give polyoxyethyleneoxy moieties, Ar(OCH2CH2)xOH, where x = 8-10. A nonionic liquic polymer, it inhibits lipoprotein lipase and hence clearance of triglyceride from the plasma, so is used to induce hyperlipidaemia in test animals. Also used as a surfactant to aid liquefaction and removal of mucus- and pus-containing bronchopulmonary secretions. It has a role as an inhibitor, an excipient, a surfactant and an apoptosis inducer.
442621	-4.8471465 1.9450395 -1.973581 -1.4827371 -0.5366405 -8.658161 -6.365157 -0.018351436 1.4484445 0.80102056 11.048345 -11.01992 -0.43773913 17.117641 9.283308 0.25699273 7.301465 -0.29812217 -15.513365 8.086939 -2.5500343 -6.1482534 2.1572745 -5.674152 0.61099964 -1.8359358 -1.9661705 11.538456 -2.5105896 -1.7380774 2.0802133 -1.1482744 5.892192 5.2491484 2.177213 5.3700943 -0.4990095 2.5082119 2.4858792 -2.9393644 0.5412664 3.4087868 -3.5988657 -9.74483 5.396328 -5.9483776 9.178048 -7.2723413 4.487642 8.181347 6.945907 -2.0201168 3.9095917 5.763257 -0.9604847 3.4353566 -6.4762697 -4.681008 -4.944836 -3.333041 -4.5777435 -3.7761319 -3.9815078 4.2514973 -0.085006885 -3.5779574 2.0054603 2.5106177 -0.39891106 6.3691344 3.7333724 -3.5946164 -0.8705795 2.3643823 -3.0792115 -4.79489 -9.408298 14.307369 9.772408 9.743846 -1.1860164 -6.6963906 -0.9223534 -0.10193167 2.288777 -1.1509832 -3.4780943 -4.87525 13.442094 -4.4027 -3.2185771 -7.039898 1.1287489 -0.33591592 4.3715525 2.4881747 3.1938803 0.32704398 -2.6026921 -0.11495273 0.1850509 -10.334043 -9.004271 -3.5739007 5.094978 3.833558 0.31477505 -7.620735 3.4575543 -0.9419651 -6.109911 -1.2456207 -5.0952816 -0.37741888 8.849773 -3.8314376 0.7422159 -1.7495959 2.9526277 7.235435 6.3880944 1.081246 -5.0869174 -2.1796048 9.263106 -9.05545 7.350556 4.882092 -8.7242155 3.2627783 3.3327389 2.1799884 -10.241966 2.7092023 12.306095 6.4681087 -1.649357 -3.4486914 4.4644723 10.114597 -5.1845837 -3.3883758 -4.3077855 5.714634 11.529584 -8.049096 -1.8441355 0.69036293 -6.5320334 1.0807186 9.225748 -2.8751802 -17.298977 4.4704185 -4.8880057 5.3391113 7.7360654 1.1742458 1.6236578 -9.271442 -6.0633597 1.1709641 -2.2702265 -3.7115052 13.21251 -5.009164 12.973714 7.991726 -3.2581635 -4.6819863 2.5730958 3.9064205 6.7352285 -3.0989423 2.2164247 -0.7911935 5.3459473 2.7061334 -5.4910827 2.4832911 4.327716 -2.2082179 -9.009934 -4.5959635 4.9799395 -4.148013 -7.108585 4.94479 0.75753087 2.0071387 3.4397192 -1.9653716 2.2098596 0.13418019 -6.7295527 -0.20001101 3.5504608 -4.3625546 -1.0673292 -2.1549263 2.674043 -7.4558096 3.5307395 4.244288 0.11546908 -0.6798992 -2.4257812 -1.116442 4.9532127 2.9560523 -4.2091064 6.122149 -0.3544707 -1.1139085 4.4090385 1.4168173 -1.0164319 7.1857433 -1.0539256 -3.8209417 3.4947488 -9.08356 -5.724465 -0.46573412 -6.5940385 -2.8609712 10.114229 -3.2129521 2.274716 -5.983328 5.023329 10.740578 0.9296411 -2.903432 -4.167462 0.3641745 -2.9167747 0.4248997 -1.5861294 -3.2160351 0.38052806 -6.4735007 -4.779358 -1.1428937 3.1373014 -1.3025159 4.7188296 -1.1582643 -2.5360765 1.738268 -1.2517285 5.449666 6.729365 0.21444938 -4.203119 -1.6812956 1.7465692 -7.824898 2.5999663 -6.271192 -1.7997042 -7.319945 -5.5786653 5.855851 -6.839551 0.46676242 -1.9291823 1.5833414 0.35001865 6.05267 5.641754 -4.6558046 0.3638283 11.57885 11.404034 -2.0376153 6.3461313 5.837482 4.453751 -1.7739636 -12.310432 -7.3482985 -9.290586 7.976683 7.8577337 -6.412012 5.47721 0.17883357 8.162206 1.1614989 0.7950355 1.1135108 9.885934 -3.4710953 3.2139592 -5.068032 0.6921653 -2.196291 3.234209 6.3605585	Oxyayanin B is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 6 and 3' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone.
126456448	1.1615762 2.6011498 1.5959891 -1.3543282 1.2085481 -2.7133923 -2.179436 0.76001036 -1.3311116 3.1413605 3.4335923 -2.2622845 0.9291186 0.9154806 1.50826 -0.80464685 0.33000642 -0.3901151 -3.5451453 1.5257639 -2.594711 -1.9114559 -1.795731 -4.183952 -2.0449886 2.6227932 0.107431054 4.1121006 -1.8271091 -2.729516 -1.674777 -1.6759832 0.28561446 2.984618 3.2098806 1.8965367 -3.0561523 4.2274055 0.3523427 2.410102 -0.35389942 -3.2431188 0.16825339 1.7311443 -1.6959441 1.2275721 1.8535113 -0.6469695 -1.3037422 0.48467672 2.6942894 -0.9486581 2.7504346 2.654383 2.5038164 -1.9414207 0.60210073 0.58459544 -1.2906498 -1.1314354 0.05116412 -2.918444 0.44150084 3.2797923 0.71629 0.0975281 0.27266312 0.9208196 -0.8096927 -0.8946265 0.75096846 -0.70960724 -1.4971006 0.6890463 -0.9367245 -1.2570026 -1.1001995 0.09638947 1.9703447 -1.2311156 -1.8604815 -0.4868068 -1.4720201 2.0666294 0.6588633 -1.7288098 -1.1475494 1.0354886 1.714489 0.13424864 -0.110060185 2.2166529 1.8288083 0.46749315 -1.0995431 -0.5234612 0.41542223 -1.4347575 1.0613579 1.4851108 0.81344175 2.0008893 -0.6141975 0.2784188 -1.9995526 0.36192212 0.6906816 0.29908636 2.1557357 2.4583197 -2.6823647 0.37219334 -2.291265 -0.3158238 -0.75255203 -1.2686887 -2.2859213 -0.056361243 1.9954264 2.841126 3.1361737 1.217629 -0.5955349 -1.5558292 2.3126392 -3.4998808 3.2632911 2.173895 -1.0912764 1.6785234 0.926042 -2.346529 -1.6032215 2.5066917 0.007935613 0.3278001 0.9093705 -1.2660744 4.077955 1.3487195 -0.2783204 0.12404468 0.57441735 2.7111983 4.1941676 -2.5290937 -0.70850444 4.5010805 -2.5431216 0.36760545 -0.539071 -0.21225575 -2.388353 -0.16701356 -0.37851495 -0.073530674 0.18144405 2.3693976 3.1958447 -0.39148682 -4.1981254 1.6547195 -1.6741872 -1.8385203 1.9074817 -0.6551166 1.7863601 4.000776 -2.870387 0.5019604 0.79022765 2.2635581 0.050768644 -0.7564162 1.0119454 -0.55055 5.471197 2.3228447 -2.2463038 -2.1292915 0.7953739 -0.2138615 -1.6201738 -1.0418618 1.5312465 1.578063 -2.960047 -0.6369215 1.5970873 1.727414 2.0544689 4.0601645 -0.9664101 -1.4312229 -2.7725363 1.1263257 0.5225283 -0.024100445 1.8131876 -0.19908807 -2.1361036 -1.6019964 1.7426565 1.9044651 -0.90113604 -1.6738447 0.8122755 -0.59194016 1.4994696 0.6992936 -2.7666452 1.5390887 0.78537977 -1.0812283 1.9251349 -0.9214376 -1.4132946 -0.30676147 1.3196938 -0.8400631 -0.32770067 1.6020181 -1.1660514 0.7908627 -4.5447025 -0.21598183 1.752076 -1.9924492 -0.32070938 -0.07531043 0.82303447 1.8886172 -0.60228896 -0.5170977 0.621293 0.15892375 0.80344737 0.09539558 0.19379188 0.102048054 1.4384983 -0.78801525 0.8004022 -0.65835 0.5329228 0.18276669 2.823843 -0.7176321 -2.2371638 2.5368905 1.0241708 1.0568768 1.2594707 0.25518936 -0.8064995 -1.9532818 3.427912 -4.0422688 -1.157049 -2.2843628 2.1908977 -1.7461774 -1.9390551 -1.8139104 0.47326717 0.42387527 2.3777232 0.17886299 4.0601916 0.5673511 -0.14190686 -0.765566 3.1720765 3.5043347 2.9271443 0.72247005 1.5395203 -0.79349095 1.2415097 -2.4713821 -2.2237675 -0.7746233 -2.5100284 0.74086833 3.1032252 0.83207685 0.39940056 -0.2194794 1.7567736 2.0154238 4.7658854 1.8692456 1.1170657 -1.6107213 2.4009871 -0.62427616 0.28529137 0.77223665 2.1888533 -0.19022226	1-aci-nitro-omega-(methylsulfanyl)alkane is an aci-nitro compound resulting from the formal oxidation of the oxime nitrogen of an omega-(methylsulfany)-(E)-alkanal oxime. It is an aci-nitro compound and a methyl sulfide. It derives from an omega-(methylsulfanyl)-(E)-alkanal oxime.
5479539	1.5586264 7.2269917 -8.93152 -2.793736 -1.4158555 -7.5194197 -7.648181 0.5804037 -4.0589237 6.824816 3.9437697 -8.103474 2.1136706 9.280894 0.2603178 -4.4515424 3.9728854 0.13941635 -7.93707 8.818634 -3.699582 -4.7273707 -9.868966 -6.920808 -4.124729 1.6990004 -0.8143026 8.27133 -3.937951 -9.329817 -0.7931646 -1.1064526 3.4210782 9.056547 5.6556 4.255346 -1.6660246 0.5894116 0.25883287 2.3809576 -5.472986 5.0929723 3.749479 3.7331617 -4.7589445 -2.825264 11.01026 -9.757128 -5.1249433 -3.956354 10.372189 -0.2105433 6.5398393 5.23118 3.0108724 1.629312 -2.1452904 -3.3781273 -4.133845 -3.280142 3.3959088 -7.5334883 -1.5745494 7.0647445 -6.315373 5.457105 0.37797818 2.77596 -4.5362587 3.7944922 2.6888595 7.168 -11.359674 -8.100693 -4.993354 -4.589625 -14.713097 5.6810794 8.921404 11.091165 -2.2680037 -9.081459 -0.6135059 7.8118205 -0.42132622 1.0034586 3.7973201 2.648127 16.334959 -5.190552 -10.001853 -5.084807 -2.2755601 7.9888334 -6.6541367 5.669189 3.7995281 -3.5982754 -4.6522236 1.1392812 5.70532 -11.85553 -11.315702 -3.8642418 5.7888374 -3.1383023 -0.701021 -6.383678 -2.9803617 10.46384 -2.052381 -2.247202 -12.575667 -3.879319 8.350785 -2.3960476 7.3724027 0.7430016 2.9088314 9.094522 5.8091483 -8.701739 -5.746839 0.5009635 11.286366 -11.639334 18.525425 6.5751104 1.9655752 9.937132 8.992132 3.2981684 -14.790766 10.346604 14.791247 -0.71603024 2.07322 -2.005783 8.480103 7.5346313 -4.525704 0.3427146 0.8352773 4.770669 12.264575 -6.058464 -5.4004636 11.678158 -8.782612 1.4584624 6.7919974 -3.702479 -10.864242 0.7658353 -0.12105737 -4.2359467 8.396329 3.2952476 6.052794 -11.50415 -6.8693075 -0.43608886 -15.8929 -1.3437109 1.4988117 -11.538746 18.989262 7.481835 -2.5180266 -3.3855946 -1.5491997 -2.9788291 13.407652 2.4853578 0.8674553 -3.9399025 5.8012176 8.563413 -2.765221 1.020683 6.2167783 0.8316646 -3.040135 -7.7221546 4.6107216 -5.3182583 -6.22793 4.9817705 -1.0425227 -1.0028521 18.692032 -0.13658977 5.61295 -2.630807 -7.490126 -1.4765263 2.7884703 -0.24866125 0.6896866 -2.811924 0.82169443 -13.50343 4.782282 7.9835157 2.5670931 2.9314609 4.3541455 -4.9636946 7.658494 3.4726505 4.037163 3.579801 6.3801985 7.9415007 6.924201 8.8251095 -4.5817246 2.0264914 -0.5147642 -1.1672649 8.177271 -10.294922 -6.2934475 -3.461658 -13.2678385 -3.1638303 6.1245546 -5.810861 -4.7027783 -2.4198222 3.0611722 4.9730616 0.23195693 -3.739964 -0.13511631 3.0851364 -1.63265 -2.484002 1.329866 -0.7764454 2.6248193 -12.163853 -5.601951 -1.9637152 -1.9625043 -3.3651397 8.540223 0.79983264 -2.217628 1.2765601 6.5018425 9.629597 3.6496692 0.17413008 -4.3996363 6.076487 5.97823 -5.487875 2.2578902 -9.883952 -3.6381419 -5.8380117 -10.617368 0.005023569 -6.0599957 -3.457222 -1.9688644 9.3581705 5.6398516 5.7505994 -2.219612 2.2144053 7.0115986 11.927401 8.126598 -8.7175 2.9456432 0.86348313 -7.208049 -3.5833035 -7.8312073 -5.4266872 -5.9793463 4.061557 4.776596 -6.1211314 4.8044596 1.6613884 0.7227599 -1.6482079 7.391975 -3.3161287 6.9205585 -1.5875589 2.8957162 -13.171212 -0.15289232 5.8819394 2.013899 5.0962954	Cefpirome is a fourth-generation cephalosporin antibiotic having 6,7-dihydro-5H-cyclopenta[b]pyridinium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cyclopentapyridine and a cephalosporin.
91856391	-2.7676694 8.924292 4.7276797 -0.06839889 0.6453662 -23.819376 2.5308506 -1.4898471 14.825555 4.5777783 -1.8035538 -6.3577294 -12.653318 10.897878 6.4246006 -2.262957 6.9520392 -9.802679 -29.570133 13.2309475 -6.87439 -17.561594 -12.414344 -5.1459346 -11.34792 3.3906262 1.5410643 6.7784023 2.550514 -6.3316274 2.7327182 -1.3801708 3.5005891 10.194462 21.385704 -0.9815634 -6.1297255 11.336695 1.9226024 -0.31551498 -14.118531 3.6278965 -2.7851322 1.1824307 -3.0199034 0.20628229 -1.2615417 7.801495 -0.6056697 24.869051 7.634305 -3.5730538 11.6608095 -0.28267944 17.72977 1.2511685 -5.3795476 11.200255 -4.4576335 -1.651506 4.5003457 -8.810677 0.42094108 6.6667857 -6.5020485 -1.0264598 4.1441593 6.051043 -1.9318472 -10.130039 0.65907276 5.353306 -10.621626 5.72912 1.1642959 -8.0704975 -18.998226 13.876263 -1.4168137 2.7526484 -9.8471775 -8.09857 -5.662954 3.143171 5.5753746 -1.7790229 11.053701 2.2501845 8.143002 -4.4674654 -1.2498723 -1.325926 -1.0202205 2.2167056 -1.3435915 -6.0092235 9.313113 4.5237985 0.9519835 -4.6493244 10.907536 -1.5690905 -15.67568 -0.0098304 12.539876 5.8049164 -0.35735857 2.8706615 1.8010125 3.9824848 -8.510967 7.8497753 6.359207 -3.129956 17.194714 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021112 -22.93204 18.019627 8.633931 -15.7078905 8.840278 -0.93461084 4.1060457 -13.205127 17.996773 25.475784 5.8183584 6.9131494 -4.150454 16.19768 16.069403 -10.216078 0.36928415 4.9822345 3.7721026 25.004341 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747188 -10.966612 4.1883807 -0.89238644 7.1595297 21.604185 10.640278 21.880087 -5.7492757 -20.186941 2.348158 -8.891604 -0.26268706 6.38454 -2.4715095 33.420555 8.366242 -11.492624 -0.85150754 9.60824 13.641921 8.654391 -2.728066 -3.7479193 1.8112838 12.680931 13.07849 -2.90997 -0.7965544 -13.672089 2.5065153 -11.8530035 -0.54112333 0.78330904 -5.5562134 4.5423055 -9.978341 3.5980017 -1.7908058 7.2377577 6.4749513 2.5941606 8.333599 1.3906654 8.710759 1.6800824 1.0755742 2.2909002 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.629505 -0.7406133 -3.9736788 0.9307991 -0.1269147 9.631725 2.8661907 -2.588393 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172677 1.2834573 5.024535 -8.380707 -3.0995784 -3.2961931 0.7515593 11.088756 -4.1770487 -12.419394 -11.35686 2.368504 6.6862087 3.966029 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.69802845 13.389869 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.8399622 -2.110653 -1.2566279 10.519647 3.674815 1.850307 -8.261328 -2.4552393 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128889 10.597987 -0.22893667 -17.344364 -8.135872 5.610282 -10.033369 -6.2744293 3.0227146 -0.46489853 2.0203261 -4.4777126 8.769501 5.0593524 10.8130455 -1.0066649 1.2385703 0.28207868 0.30472785 0.34350488 17.867344 16.917974 -1.1651943 -7.872504 7.916541 7.297976 1.260218 -4.6192718 2.0765839 0.21800816 11.184884 -10.191344 -7.7313104 -6.0565705 14.5208025 4.803973 3.2837994 -6.484616 20.266365 -1.6932932 4.5091043 -16.371935 -2.149266 -5.1327553 8.917709 4.057968	Beta-D-Galp-(1->2)-[beta-D-Galp-(1->3)]-alpha-L-Fucp is a trisaccharide that is alpha-L-fucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative.
90657282	-2.2483976 4.04145 -4.4330907 0.6045196 -2.6260223 -2.0178843 -1.6283567 0.83029646 1.6446159 0.36641186 0.22814935 -3.1639764 1.0237408 6.0555677 1.091498 -1.0582733 2.325866 1.7985196 -5.646426 1.1384058 -1.2732278 -3.3562803 -0.26977855 -0.97975767 -0.9136983 -1.5106741 -0.8069284 2.3684623 -1.4960697 -2.1631353 -1.8002408 -1.1991017 2.0244255 3.1806817 1.7097529 3.3442023 -0.72787297 -0.20577708 -0.89155877 0.67320657 1.4543769 0.26886293 0.6452213 -2.7520754 -1.3789958 -0.79977787 1.1073174 -0.13686971 -0.39205286 0.45023227 3.9242477 -0.24811998 1.6611555 2.9948514 -1.4184412 -0.08070194 -0.5667252 -3.206082 -0.7772406 -0.63806856 -0.5305877 0.38813677 -1.6229758 -0.6097932 -1.8656982 0.9858283 1.7518811 4.3158913 -0.9435962 0.7594726 1.8102869 1.4027209 -1.1637927 -0.7237575 0.014560804 -3.1860209 -1.7568039 3.4785895 3.9376807 4.3944335 0.10392987 -3.0515804 1.4381666 2.2315502 -0.14928947 -0.56427443 0.7296758 -0.3359398 3.550774 -3.070524 -1.4351461 -0.6346474 0.63526344 0.41628122 -1.9175135 2.2984486 1.408629 -0.09539999 -1.8668104 -0.8933951 -2.0473297 -3.0458798 -4.8102965 -1.5158595 3.7248602 -0.67266154 0.95326716 -1.7967244 -0.7893194 0.6631424 -2.7195287 -2.3130844 -1.9773778 -0.8169365 2.536805 0.6185967 0.032490388 -2.158979 1.7998383 2.3884 1.6164618 -1.7033799 -4.741092 -2.2223206 2.7218378 -2.8220725 4.2774243 1.1005808 0.24776736 2.2640574 2.6605918 -0.57648 -2.075114 -1.6272416 5.976259 1.43038 2.1857882 0.52537537 1.2002699 4.6235275 -0.65825987 -1.3467711 -2.2080526 2.8869655 3.2515259 0.45930755 -1.3605213 0.8607906 -1.0147669 -1.4780515 2.1746416 -1.1448779 -8.420337 0.63839126 -0.3608575 -1.4015293 3.9252503 0.10357821 -0.9046103 -2.3342175 0.8511011 2.7034566 -3.63139 -0.19524972 2.5592008 -2.7451982 3.960133 1.0124828 -2.1910236 -3.314473 -1.2823668 0.84318256 2.8077455 -2.2648103 0.7661286 -1.9013773 1.121883 1.3058524 0.25185558 2.9337769 0.65538865 -0.8855603 -3.8288202 -2.4247377 0.980546 -2.7678764 -3.8209505 3.947558 1.2263259 -0.67750394 3.0558677 2.2341719 1.9287341 -0.43850407 -2.472758 0.13950592 3.2477593 -1.7878073 -1.2592059 -0.84999037 -1.5819738 -4.67568 0.52699083 2.2616315 -0.24765499 2.1501446 1.145867 -3.753236 2.8553634 0.94305766 1.307172 4.535929 1.9571975 0.7195394 2.727343 -1.3018594 -0.87645423 0.5073284 -1.159908 -1.2439172 0.78029877 -4.0020747 -0.8788478 -0.47567225 -3.022995 -1.9905772 3.058842 -1.6585128 0.18044671 -4.0857015 0.015570849 2.7342215 2.8167615 -2.087883 -0.06220255 -0.837062 0.5489579 -0.71072733 1.5051873 -2.339021 -0.8773197 -3.5764277 -2.6352446 0.28095892 -0.31163257 -2.6424427 2.1850872 0.06752895 -0.9136165 -0.0028486252 3.947143 1.261089 -0.9759305 0.73398316 -1.5165383 -0.13820617 2.396078 -1.7576574 1.1098007 -1.5196124 -0.42099488 -3.002604 -3.878175 1.9913187 -3.2103665 -0.121925816 1.2981526 1.0190306 -0.19449224 1.6006668 1.9972032 -0.20062658 -1.0032086 4.230207 1.7100073 -0.45283878 2.5294828 2.1725018 1.0048957 -3.0675197 -4.930633 -2.243424 -1.5783105 2.2585845 3.135095 -2.2782152 -1.5356762 1.2886901 2.435679 0.5515292 -0.9386795 0.60668945 4.0113006 -0.5120697 0.94870365 -1.6551744 3.530638 -1.54939 -0.3697205 1.3473871	3,6-dihydroxypyridine-2,5-dione is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by hydroxy groups. A metabolite of the agrochemical, chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a hydroxypyridine, a pyridone and an enol. It is a conjugate acid of a 3,6-dihydroxypyridine-2,5-dione(1-).
72189985	3.1601377 5.266159 2.1491044 -11.476504 3.18039 -7.5337167 -3.6820123 9.447285 -8.867967 4.4960403 7.5885077 -14.426006 1.8558989 -5.8105865 -3.623739 -7.255542 -2.409272 8.385026 -12.823584 -1.2464416 -8.547375 -5.2096114 1.3939725 -20.592354 -2.7694762 11.709275 0.6708719 12.582327 -9.683414 -8.803029 1.1078331 -7.663227 -1.017999 9.7070675 9.427247 9.139017 -8.37193 21.643236 -2.883552 12.755712 -4.8968315 -13.689194 -0.64680815 -4.192756 -16.99305 -0.7439672 -4.712205 5.5810814 -1.1473923 10.665212 10.481901 5.9074316 8.1745615 9.362482 7.3734035 -11.141299 3.1629982 -3.2456675 0.9784811 -4.32636 -3.5036817 -17.473133 2.3060265 19.737764 9.12682 1.6488013 -1.3132851 -2.1705062 5.9550977 -2.625814 -0.3248559 -2.164085 -7.563507 9.923929 -3.7204568 -0.09020893 -1.2988337 8.862867 1.934158 2.3336928 -10.887912 -3.52471 0.3040016 10.797269 3.9674363 -0.89491415 5.3620787 5.4741845 18.11092 -9.0881 4.3907332 10.827342 8.616022 -1.2883751 1.51981 -1.8671025 2.5828335 -1.346304 8.401672 11.225447 8.183064 7.4911413 -8.149504 -1.6977677 -14.536941 8.857912 2.383201 2.072298 4.650497 15.163524 -7.068908 9.068787 -12.546054 -2.5086231 1.1199958 -1.23184 -1.2937126 6.40342 9.271643 14.4273 17.244051 6.226592 -10.819134 -1.6561426 4.9916253 -21.452682 11.219971 16.758415 2.3697004 8.73399 18.39972 -10.686575 -6.690658 6.868247 10.496349 -4.042434 6.964059 5.6845646 21.677158 -1.2559054 -11.19875 1.8742096 0.3404701 7.973091 16.722908 -23.463505 -8.330846 16.046453 -12.04333 3.23934 4.736034 -0.40198165 -10.860215 4.71179 -8.242685 5.4076114 10.257515 16.321991 22.821394 -0.7259704 -16.289604 3.2021556 -8.97326 -12.015678 10.793559 0.93456733 10.101339 14.623531 -7.9852433 11.434897 6.781608 13.5999565 -2.9034114 2.533729 -4.1765437 -1.7564744 21.527199 8.44148 -20.220097 -21.463324 3.4241304 1.4046798 -7.8455887 3.2294803 11.818191 7.9456186 -4.5759583 1.6114165 8.7268305 14.653589 4.374283 20.57786 -4.5761623 -1.2236176 -1.9265919 1.5742638 2.359239 11.459156 8.269247 2.2970278 -12.064259 -1.3863842 5.3634095 6.594081 2.4078104 -12.402063 2.2809365 1.0700121 0.645249 2.5589437 -7.2033143 -1.0944026 8.144262 -14.928029 1.3892851 -1.8917149 -12.319041 -3.6489837 14.457629 -5.461302 -5.897508 9.76191 -9.380028 8.204411 -28.919464 4.0494084 -7.982441 1.7673769 -11.35138 11.6039715 0.6433055 3.1191497 -10.0658045 -8.615507 2.033797 1.9901158 18.775219 0.84139556 -6.8847723 2.4870336 -1.727684 -4.5349355 4.803851 -3.1713302 4.8191075 3.7310834 4.8259964 -4.2600408 -7.4261365 10.53881 10.118736 -2.2180963 -3.3366156 2.9243944 2.1222034 -4.083362 10.362994 -11.143128 -10.53671 -6.936026 2.7449157 -9.591018 -0.53038377 -6.54043 9.301532 0.34176064 0.744347 -10.873525 11.949686 -5.349574 -8.645956 -6.589683 3.8457978 5.094906 1.4469216 16.628769 -7.2552814 -6.995775 10.3792 -7.2161965 -9.346272 -1.6306462 -3.7676058 -4.3382654 12.906802 6.5740027 2.6701481 -2.766112 9.799619 7.6136084 14.0274315 4.0696764 9.568223 -0.7564026 4.955782 -13.561958 9.567397 -1.1502458 7.175934 9.285172	9-PAHSA is a FAHFA (fatty acid ester of a hydroxy fatty acid) obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 9-hydroxyoctadecanoic acid (9-hydroxystearic acid). It has a role as a human metabolite, a hypoglycemic agent and an anti-inflammatory agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 9-PAHSA(1-).
440649	3.6547809 13.468334 -3.820795 -3.8885026 2.839802 -7.035513 -3.058635 9.428258 1.3287303 5.3670955 6.8145356 -10.098152 0.80586326 13.7853565 3.3509903 -6.032073 3.6506774 0.9242302 -17.33143 7.847571 -7.2647233 -8.992168 -9.491296 -5.919659 -8.516869 3.7711284 -1.556853 9.43774 -4.720093 -7.7116976 -0.48092237 2.0663075 4.2877345 9.069137 9.459624 6.624137 1.6807778 8.151709 -1.1568627 -2.6900775 -5.1313033 1.8272581 -1.8645017 -6.179756 -11.235703 2.4604714 8.082996 -3.1261578 0.17530452 1.1871628 8.83479 -2.6092775 5.5100083 6.915128 5.5588903 -2.3604848 -0.5246499 -4.7826767 -5.937033 -7.7161913 0.65658414 -6.7835736 6.2493033 9.673658 -3.4512427 2.2143023 -1.3129098 0.32786593 1.3096265 2.4605858 2.9504614 5.130425 -12.108352 -0.7334812 -2.0545075 1.5819143 -10.379356 7.792489 6.4472075 7.444078 -1.0391501 -5.6666408 2.0779514 2.6076632 -3.279363 1.4768088 6.845347 2.6997294 11.405383 -5.13917 -7.04207 -2.1107333 4.3344135 -1.3519356 -3.0487897 3.298211 7.3242817 -1.8962954 1.8763307 1.9626833 6.173281 -1.8607731 -9.113896 -3.9247866 -1.7455913 -0.9151533 2.844254 -1.9172046 4.5076284 8.149108 -7.6669726 -2.0224235 -8.940129 -4.1053066 8.027619 -1.4868433 3.2480683 0.1181034 3.8912632 9.627744 9.723696 -0.6747007 -15.419522 1.3300738 5.82168 -12.197179 15.941071 6.811269 -1.294096 9.846905 9.159247 1.2490743 -11.860652 6.029267 16.735224 0.38295913 5.657766 -0.37456772 16.070812 9.3886 -3.7033706 0.6120151 -1.3967164 7.694519 12.649217 -13.416729 -4.577645 12.92079 -14.204546 4.1890855 10.057494 -0.7315888 -18.642462 0.38191235 -4.307056 2.5479534 11.841387 10.970053 10.002585 -9.270239 -4.3819666 2.104137 -13.209005 -4.7651024 5.7649 -7.9359207 15.165773 5.8856845 -3.100808 0.84341806 4.263843 4.9341717 9.2869835 -2.827549 -1.0311924 -3.453024 13.295199 4.235063 0.5318407 -2.4571395 1.9545279 -2.2600899 -4.7086744 -4.8071218 9.280114 0.5830183 -2.7337518 2.0919836 1.2214243 -0.94610643 13.528685 9.14997 1.0380628 -3.4592404 -4.003605 0.1141157 0.22920817 -2.6585107 -2.4216957 -3.5961537 -3.74305 -7.07713 7.874433 7.571945 2.0858731 2.8401139 -0.5254121 -2.6713417 9.927653 7.3332043 1.5054487 6.8954177 3.1119835 3.6230378 2.5157335 3.755226 -2.677204 8.383377 7.0611424 -1.5153856 -2.1508746 -8.8342905 -6.562345 3.4637034 -11.265692 -5.8154235 1.6020153 -2.8051894 0.6944895 -4.417495 0.81490433 8.522875 -2.0611987 -4.6169243 -0.5476451 -0.6426626 6.375379 -2.3884337 -0.002491314 -1.1020324 3.0514739 -5.364003 -3.4160833 -2.4616945 6.287395 -2.3705323 2.23187 -1.0919229 -0.04782684 0.6678528 4.625621 4.3414645 5.235055 1.8034521 -1.1633252 2.2273746 3.9960866 -9.544964 -2.2462273 -6.921016 -0.6091192 -5.6961393 -5.6404333 2.3131235 2.2817633 0.22182716 2.566119 -0.09404469 0.87094355 -0.58155704 -1.4110729 5.49795 7.474417 -0.7467231 11.570763 0.7874906 1.0681001 -5.067433 -1.2539519 -0.56413573 0.8094231 -6.1787252 -5.5180974 1.8501761 6.685 -7.984891 3.5903316 -0.7887299 3.4344406 -3.3334281 5.2888756 -2.6253371 5.971927 -5.9180408 1.5617802 -9.161098 -2.6243834 6.6446123 3.5071683 4.168231	3-carboxy-1-hydroxypropylthiamine diphosphate is a 1,3-thiazolium cation that is 1,3-thiazol-3-ium substituted by a methyl group at position 4, a (4-amino-2-methylpyrimidin-5-yl)methyl group at position 3, a 3-carboxy-1-hydroxypropyl at position 2 and a 2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl group at position 5. It has a role as a human metabolite and a mouse metabolite.
73417092	-1.5462022 2.7332249 -0.9842495 -2.0971923 -3.6855927 -4.6736274 0.61503255 0.95327556 -0.71657306 -0.20486832 1.8133006 -4.291827 -0.023954667 0.56690943 -0.60799 -0.13729107 -0.6447649 -1.390011 -6.0605183 3.1239712 -3.772859 -4.0968614 -1.1490622 -3.823501 -2.6715574 -0.2181221 0.7957764 2.3946147 -1.698502 -3.2404115 0.39132237 -2.0773792 -0.025205225 4.520251 2.864944 4.0941844 -1.1789876 2.1977117 -0.55060893 3.757229 -2.0529892 1.603541 -1.1369258 -1.1547778 -3.3777907 0.2799416 0.99112946 1.6946137 -0.75656605 3.7177927 3.2788074 1.229053 0.0709212 2.1792064 2.6014657 1.0192586 1.5519795 1.834383 0.26391494 -1.9237275 -0.36350435 -4.0219803 2.601558 4.9281826 -3.095871 1.4844968 3.4999604 1.402042 -0.38084465 0.6849977 1.2008076 3.9868908 -3.5635707 -0.9560431 -1.7321069 -1.6855851 -3.05707 1.2671843 0.5023738 3.3098383 -2.6289697 -1.5254608 -0.5093295 2.6748953 1.8131503 -4.197669 -1.0852786 1.7206097 3.9056854 -0.07142772 -1.4876205 -1.6245992 -0.491701 2.6335554 -0.23839916 3.1241896 0.5973898 0.14010654 -2.7812116 -0.38031662 1.7228532 -1.0943761 -2.4971125 -2.434516 0.20265973 -1.4348289 -3.6101673 1.6822062 -1.5218791 0.91925776 -0.64649 -3.573794 -2.5436172 -0.5664959 0.065109745 -1.1013832 -0.22249208 2.9822464 1.2487401 2.363503 -0.1310895 1.4921559 -2.5528173 -0.6234011 0.34622088 -1.5861034 4.6086 4.5587287 -2.1328876 0.017324984 3.1288898 1.3248614 -4.6265044 1.4650319 3.548241 -0.21147114 -1.165244 0.68233395 7.0617614 0.28595522 -1.8029664 0.178116 -1.6762483 2.2173936 5.0600615 -5.9871006 -2.4508417 1.9377401 -0.81788266 1.0723354 -0.41022986 -1.5403873 -5.214861 2.0763726 1.7287961 0.19761136 3.797599 2.1049078 2.8979826 -1.6088545 -3.4306145 0.52524626 -0.07104653 -2.682947 -0.6448941 -2.05244 6.34018 2.069094 -2.0543635 -0.07050353 -0.73098195 3.7404487 1.677875 0.41288435 -1.5942745 -0.8465096 5.492027 4.972193 -3.1934223 -4.2585373 1.0277745 -2.085507 -4.6614385 2.1968613 2.1197188 1.3377895 -1.9352185 0.7154721 1.8711033 1.9768544 3.170272 3.4593656 2.3111873 -2.775106 0.58217156 0.21456885 2.645426 1.4943486 0.39178634 -0.8760587 -2.293894 1.4797478 1.0784249 2.8816159 -0.97536176 -0.47430933 1.9379191 -0.01688622 2.5359938 1.587255 2.501368 -0.9072659 -0.5594533 0.36812145 2.055268 1.2804539 -2.8641734 -0.53410953 3.1654937 -0.39274645 -1.1279541 1.2094562 -1.9594734 2.5294635 -5.0358047 -0.055431277 -2.1618614 3.3710413 -2.792121 2.509524 1.4403552 3.1083794 -2.5842605 -0.970382 1.7616479 -0.9290472 1.0272826 -0.29167318 -2.4183626 -1.6790712 -1.1933835 1.4596982 0.70135194 0.38311893 2.1086364 -1.899162 -1.5163572 -0.89161694 -2.6233037 -0.49291158 4.03907 1.2896353 -1.5276917 2.343235 -1.2057201 -0.67833734 2.2280242 -1.201765 0.307198 1.6337433 0.29375395 -2.2403305 -1.3060745 -0.093724854 -0.97219694 1.1490368 3.4626646 -0.5915079 2.67354 -2.5411763 1.0570886 -0.86884224 -0.3523365 2.2061803 4.011398 1.0940576 -0.4658846 -1.317951 -0.71923286 -1.1655184 -3.2912629 0.48747495 0.8598426 1.8084657 3.8984864 -1.0874835 -0.49522364 0.71218264 2.51532 0.76563907 4.8336077 -2.308378 4.124344 -4.7010674 -2.2117853 -4.493659 -1.9194541 -0.99112517 2.7941415 1.7533598	Rac-lactic acid is a racemate comprising equimolar amounts of (R)- and (S)-lactic acid. It has a role as a food acidity regulator. It contains a (S)-lactic acid and a (R)-lactic acid. It is a conjugate acid of a lactate.
68057	2.2843633 2.218073 -1.9476154 -1.4081051 -2.130554 -0.93393064 -3.5741038 1.3300965 -1.1280407 2.2974982 5.2464423 -4.7281437 0.7262677 6.8677826 2.4090273 -0.3104785 4.7547026 0.14351335 -3.0994902 1.5954006 -1.9147583 -2.5476294 -1.4590633 -1.526966 -0.4248901 1.1978348 -0.57759106 7.0633197 -1.5789499 -3.9250114 0.9099051 0.061227858 0.5113425 3.13267 2.1112397 1.5610191 0.7183747 1.1765813 -1.2259562 -0.8087205 -2.2775898 1.723334 5.5389605 -4.3126025 -0.04631093 -0.9529484 3.5094008 -2.555309 0.19486694 1.5371141 2.4788911 -2.399806 1.3843868 1.1717464 -1.2941117 2.710864 -1.4382169 0.39945307 -1.712679 0.21392262 1.2763159 -1.0629888 -2.1284592 3.4339657 -0.9682768 -0.7005714 -0.23088513 2.1185067 -1.1875983 -0.47434434 -0.12773418 0.30879804 -1.364835 -1.6440327 1.1930437 -1.6573977 -0.67505866 4.5469866 5.001534 3.978652 0.9058479 -1.2574339 -0.3258156 2.6708758 0.39428562 -1.6161139 -0.10867066 -3.4202619 6.22718 -2.5498567 0.3310568 -2.7509162 -1.9477708 0.549859 1.2826234 3.874518 -0.63296705 1.309793 -4.3336086 -0.06906274 -1.0978879 -6.8216763 -2.819633 0.43667635 1.9535626 1.7762773 -2.2494879 -4.4617777 -0.3978714 2.303055 -2.5930207 0.93533266 -0.25101835 -2.283178 3.7912426 -2.6888552 1.9463083 -0.6649098 0.94125813 4.979074 0.7423028 1.2735511 -0.92941093 -0.55265284 5.1119666 -4.6639066 3.8602738 1.2567875 0.031804357 3.0456169 1.7578448 1.0882612 -5.9257216 0.19148614 3.859458 2.774252 0.033809677 0.27741897 2.824261 4.797674 -2.9082346 -0.4667821 -0.39725304 1.6106293 1.6385274 -4.1604285 -4.033025 1.5327975 -2.2958195 0.7047716 -0.009109572 -2.8363566 -6.0687146 0.91407955 0.62281364 -1.7368536 0.76723486 0.7607094 1.2554345 -3.8389876 -0.07258445 0.39060712 -3.6675222 -2.039337 -1.223612 -0.5494299 3.6543558 2.6794033 -1.7604747 -2.033255 -0.24558085 0.88406557 1.3054652 0.29950497 -0.5920197 -1.4306903 -1.3331151 2.127406 -2.1004388 1.491983 1.7767478 0.81395483 -3.5930738 -0.50355875 2.0083125 -0.5867801 -4.2724423 2.5398777 -1.8770969 1.290976 4.153409 0.5262555 0.9553011 -2.2793088 -0.7495253 -1.3198634 2.06457 -1.7293704 0.21888907 0.24004215 3.225241 -2.0022879 2.0416284 2.5348067 0.40010467 2.4448085 1.6096798 -1.2228918 2.3859725 2.4927013 -0.58095664 2.7808957 -0.53961277 -0.29900646 3.0360873 -0.4360323 0.11563568 0.28248695 -0.36603686 0.17417005 3.748923 -4.629636 -4.233987 -2.0185463 -2.2213256 -2.1986728 2.9818516 -1.4901738 0.9561438 -0.2997493 0.95521 4.1857457 1.9596034 -2.6222138 -0.09617646 1.0262921 -0.42296165 0.2583283 -0.048439804 -3.2276301 -1.319148 -2.436116 -3.8183565 1.2082833 -3.6280136 -1.1912208 2.5059485 2.7552404 -2.789883 -0.7193862 0.42854398 3.3486576 2.5432963 -0.80781204 -1.7257936 1.3761163 2.3957334 -1.2976526 0.9237361 -3.8182342 -2.7105827 0.48212415 -3.9598489 1.9970726 -5.317197 -0.9971454 -0.09828049 -0.6139278 1.7210561 1.6609569 1.6397823 -1.4958682 -0.64157546 6.358484 3.9476357 -3.7624323 0.7181263 3.50714 -1.4195213 -2.3790698 -6.379491 -3.5702617 -2.5946503 2.4857986 1.1779485 -2.7876558 -1.3775369 0.15417908 4.0776167 1.6490219 1.402734 0.6456945 4.8858566 0.047844186 -1.2679248 -4.85254 0.7616167 -0.2491987 0.006555885 3.2194815	1,1,6-trimethyltetralin is a member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively. It has a role as a metabolite. It is a member of tetralins and an ortho-fused bicyclic hydrocarbon. It derives from a hydride of a tetralin.
91828267	3.5246286 3.6892529 2.4945261 -10.789048 3.197215 -6.1297216 -2.7740812 9.238323 -7.6215053 4.4420323 6.4256988 -10.598214 1.9232649 -7.2507415 -3.4415648 -7.1857824 -3.148025 7.1267443 -10.416741 -0.9733666 -8.624927 -6.3498383 -0.7816872 -18.94851 -2.197374 12.154221 2.700195 9.732347 -7.865367 -7.9030724 0.32664487 -7.8959126 -0.050756883 8.315716 7.2778416 7.8766146 -6.6345716 20.118618 -2.8186297 12.6254835 -4.604457 -12.831304 -0.053205322 -1.7684441 -13.609905 -0.11879644 -3.962428 3.726408 -1.6868247 8.376449 9.903935 5.217325 8.057186 8.580162 6.839633 -9.7621 3.7756891 -2.554431 1.1527652 -3.7953568 -2.1632857 -13.107591 1.6161656 14.86385 8.46667 0.73885906 -1.1612325 -1.6739296 4.0889063 -2.6967015 -0.09592137 -2.529735 -6.347311 7.7561255 -3.7960668 -0.24481773 -0.67389524 5.3276157 0.7884829 1.495332 -9.753097 -5.0542407 -0.5190892 8.950458 3.6838384 -0.7927706 3.20059 5.0720234 13.730144 -6.8956127 3.135648 10.255895 6.7619424 -0.08069273 1.0393885 -1.7989491 2.369238 -1.1893278 6.3238177 10.304009 7.3218746 6.6249022 -6.7320743 -0.9553056 -11.915884 6.66248 2.22848 1.1083875 4.966449 12.339002 -6.8207536 8.563917 -10.340151 -1.309177 2.4231153 -1.9839977 -0.1387335 4.401756 6.8725457 12.798649 15.671841 4.005425 -9.7907505 -1.4340074 4.313862 -18.152464 8.696375 13.238304 2.7429826 7.8580055 15.720828 -9.817682 -4.577035 5.63751 8.3566885 -3.4467545 6.6444263 3.2976718 18.764313 -1.8354547 -8.354112 1.3128084 1.1588714 7.843334 14.371061 -19.571772 -6.5845604 14.396275 -10.127615 1.9557194 5.0771713 -0.42062 -7.5835795 3.2076244 -7.901569 4.5990963 9.276211 13.195888 18.42518 -0.44911483 -14.205621 2.9081373 -8.176073 -10.366869 10.271161 -0.2500494 7.1415234 12.694655 -6.982462 9.519391 4.149294 10.2363405 -1.5227463 1.602627 -2.5368524 -1.7205095 17.280859 7.189577 -16.821556 -18.294987 3.957552 1.8227468 -6.065764 2.9729555 9.799145 6.26947 -3.4938867 1.2895164 6.7187233 13.106301 4.438769 16.585194 -4.7736917 -0.63992345 -3.3064835 1.899422 0.9896373 10.220044 7.1654816 0.93963104 -11.084526 -2.1111526 4.843692 5.915888 0.62587166 -11.611218 2.195479 2.0243347 0.28264228 1.727392 -5.837108 -1.2969216 7.2535205 -12.281468 1.8691982 -2.0215697 -12.189366 -3.3214936 10.389859 -4.0025687 -3.8669071 8.407767 -7.6758146 6.2165594 -23.501547 2.820971 -5.0497823 0.81921756 -10.390809 9.590421 -1.8191162 2.1150374 -9.859327 -6.451544 1.2912942 1.4475205 14.881287 0.5919212 -4.0927033 3.3720515 0.47316596 -4.582845 3.5351174 -3.1903539 4.524269 3.5413768 4.3592215 -3.1009998 -5.851151 9.525245 9.614601 -1.3987701 -2.1232874 3.028652 0.24933314 -3.6941473 8.924429 -10.080679 -8.626261 -7.29051 2.4178631 -9.066858 -0.37444833 -5.496057 6.6304355 -0.17770553 0.29669747 -8.527932 10.958959 -4.584126 -8.228357 -4.2961817 4.5040817 5.3065524 0.73897594 12.146342 -5.5810504 -5.6754236 7.765181 -6.1112747 -7.925983 -1.7902576 -3.899219 -4.7494073 11.707507 5.0292006 2.6955318 0.0061110817 8.421647 5.884586 13.855347 2.8324049 7.6804395 0.97648543 3.8732529 -10.763194 8.458764 -0.47813404 7.516218 7.544068	N-hexacosanoylglycinate is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexacosanoylglycine.
4474580	-0.9486957 3.2019863 -1.605932 -4.529698 0.00065134466 -6.5255756 0.14325586 4.331012 -2.5685735 0.9898056 0.97877455 -6.6494007 -0.5470239 -1.5754772 -2.2108693 -2.2006738 -0.0067860484 -0.40767258 -5.9095297 2.803261 -4.5696373 -4.642957 -2.9311903 -6.558358 -1.8769964 2.3676724 1.8427014 2.989647 -3.2127323 -5.546112 -0.88966745 -2.3257082 1.6761339 5.820049 2.364811 4.3074646 -2.0103545 4.9514623 0.44860527 7.202586 -2.8905027 -0.5965539 -0.79950595 -0.602875 -7.924649 0.59922457 -0.8634168 2.9175942 -1.9692442 5.118998 2.9395702 1.8569853 0.7643832 4.216876 3.6059706 -0.37633055 2.3721125 0.8660923 0.45233703 -2.6920743 -0.8281882 -4.269627 5.1634417 5.618607 -3.8051145 3.1060789 3.357004 1.552345 1.1557547 0.8464289 2.5126495 4.0630713 -4.713536 1.1935062 -2.878842 -1.5548958 -3.3546844 1.5368109 0.7714482 3.9151332 -5.8595 -3.487328 -1.3880718 5.157869 2.9214249 -4.0048594 -0.93988925 4.2014194 5.450089 -0.08724466 -0.7456927 0.9315092 -0.26459253 3.1522856 -1.0630906 0.9327314 -0.13181037 -2.1906035 -2.173327 1.9199772 1.6720684 1.8767111 -4.2412724 -3.756591 -1.4846447 -0.548538 -2.7994897 0.8790664 -0.32853058 4.261332 -3.7136927 -1.8606248 -4.2260356 0.0052315295 -0.10004367 -2.9495034 1.5949614 3.875201 2.0205948 5.4169807 2.4744864 1.790121 -4.591178 -1.125763 0.79582053 -4.205969 6.7404923 7.721079 -2.59586 1.2085711 6.773295 0.24336442 -3.8215058 3.8894596 5.235815 -0.767374 -1.5749946 0.25603896 11.649912 -0.63768214 -2.090399 -0.42256218 1.5136534 5.361003 7.324738 -8.710424 -3.8410678 5.0781956 -4.9109883 2.004722 2.1238792 -1.0052519 -4.5897117 2.213098 -0.4282683 1.6199565 7.876139 4.3108697 6.452783 -0.93270564 -7.947629 0.8802605 -3.045972 -4.499806 1.0075233 -4.86512 8.742655 3.7649124 -3.446427 1.087406 0.13551095 3.4247336 2.017519 0.8251188 -0.6363961 -2.2629192 9.974385 6.525299 -8.113586 -8.663979 4.69984 -3.2081847 -5.5130973 2.3487945 6.027197 4.1155405 -2.080526 0.06985146 3.1481411 4.447261 6.900693 6.0665636 1.5744978 -3.2965941 -2.5348942 1.5419059 2.3441226 3.4489927 1.978621 -1.9016477 -5.5661054 -1.3190197 2.0019798 4.483914 -0.8029046 -2.7737725 2.8730028 1.5035561 3.165359 3.2161787 0.36106777 1.2731112 0.6508542 -2.8618731 3.943387 0.4220266 -6.306953 -2.2064986 4.820603 -0.6017418 -1.0803908 3.030348 -4.49463 4.260713 -9.275727 -0.24743852 -3.34648 3.6366858 -4.401436 3.5568767 0.24629822 1.7918094 -5.846272 -1.8091872 1.1824269 1.9383479 5.100458 0.3353243 -2.3329823 0.12476994 0.47109538 0.32768673 -1.1539389 0.5807297 2.3633611 -4.0961576 0.25702366 -1.587355 -3.7804947 1.1477201 6.478247 1.8553325 -1.9385089 3.2910144 -1.7887087 -0.89138067 5.750668 -4.5755153 0.0966177 -0.80418587 1.6149361 -5.003406 -0.43327335 -0.90759337 1.3676784 0.6341791 4.2949905 -0.28771806 4.1490626 -3.4571333 -2.7526605 1.0894902 3.5833142 3.6073172 5.114879 1.7958785 -2.161343 -1.8709611 -1.8561018 -1.701581 -4.9880815 -0.8914436 1.376411 -0.43221098 5.693003 -1.5710415 0.59323704 0.14402765 3.4855304 0.03231211 8.106827 -2.394544 4.923395 -2.7947223 -1.3759897 -5.8427844 0.93483776 -0.80925673 4.8394456 3.2976027	Ornaline is a glutamic acid derivative in which one of the amino hydrogens of glutamic acid has been replaced by a 4-amino-1-carboxybutyl group. It has a role as a plant metabolite. It is a glutamic acid derivative, an ornithine derivative, a tricarboxylic acid and a non-proteinogenic alpha-amino acid.
52926014	5.836047 12.695893 3.398347 -13.035744 4.3150907 -13.3744755 -4.5438414 13.002276 -7.895704 5.8508067 12.524673 -16.276402 2.7443948 -6.7867217 -4.5314026 -8.079696 -2.2312064 10.865603 -21.082151 1.4959701 -12.368339 -8.153499 -0.7523002 -23.872896 -6.7814603 13.171513 -0.27493465 15.371551 -12.644852 -12.269039 1.7777107 -8.794594 -1.7648371 12.233461 14.059354 10.989907 -9.344449 27.286428 -2.8268304 13.24117 -7.108438 -13.297399 -3.3715942 -8.153408 -21.563581 -0.40483963 -4.091224 7.084713 -2.424977 12.231127 16.412561 7.15542 9.76002 11.376141 11.985725 -13.647944 3.024972 -3.4004602 -1.8021721 -7.411219 -4.2111063 -21.45437 5.4069085 26.277342 7.9510627 2.914984 0.92753613 -2.592315 9.41675 -0.6021848 -0.21784955 -0.31340918 -12.47737 12.135747 -5.085739 0.9709703 -5.5648212 12.216815 2.4764304 6.1586246 -13.851548 -5.0120707 -0.1488245 12.788181 4.400296 -1.4040817 8.645078 9.523769 23.897528 -12.068256 3.9083798 11.022226 10.610227 -0.7869438 -0.6184788 -0.89219743 7.725089 -3.3152664 11.569063 13.437765 13.026172 10.227986 -10.349385 -2.4749737 -18.499258 6.824234 4.4802127 0.71132594 5.4095263 18.582058 -8.555029 7.696429 -16.476374 -1.9807925 4.0994215 0.01710051 -3.2847989 6.5050106 12.850523 16.40617 21.47652 6.563677 -18.072702 -2.2989402 8.565316 -28.169495 17.73338 22.667534 3.6752863 13.257978 22.774233 -10.871285 -9.846903 11.337504 17.741499 -3.9183931 8.85396 7.2078586 28.40544 0.8840029 -12.154398 1.2541388 -0.9720615 9.765225 25.383377 -30.495213 -9.604247 24.486326 -17.091911 4.3652415 9.382686 1.1700889 -15.237598 4.761504 -10.406918 9.5888195 15.59418 23.441187 29.755587 -3.1185398 -21.24365 3.2158585 -14.122511 -14.533914 14.203261 -1.4011993 17.729631 18.046913 -11.828078 13.369172 10.156967 17.87866 -1.0904021 1.0965121 -5.815239 -3.0093784 31.13684 11.05453 -22.473824 -25.357038 3.275992 1.3068409 -11.214217 2.7925081 15.452677 10.218153 -2.8500578 1.0237665 11.038803 15.659867 6.4444904 26.398247 -2.4490423 -3.139791 -2.377382 2.5273347 3.456409 13.154708 7.2082534 1.7613561 -18.08731 -3.2749367 8.066834 9.277185 4.725371 -12.248233 3.0326273 1.2793916 1.6189071 5.271149 -7.613975 -2.5318048 8.814277 -15.694389 0.048008338 0.4353178 -14.18382 -1.8780439 21.883503 -5.4047246 -8.443096 10.54659 -12.033116 11.045743 -36.41677 2.978701 -11.76705 2.0650446 -13.503412 13.863113 1.9303049 7.9250226 -12.958609 -11.080499 1.8233752 2.2619672 24.641855 0.015252288 -9.404351 0.9492865 -0.19720429 -4.500554 6.6852016 -5.784101 7.679195 3.3299346 3.8648415 -5.7607527 -6.4647818 13.586481 12.228194 -1.2370942 -2.834449 1.9243138 2.248951 -3.328203 11.253138 -18.430708 -11.403279 -6.403268 3.3492327 -12.294591 0.31112626 -9.315059 13.8764515 -2.1972444 2.0796995 -11.40237 14.730536 -8.497216 -10.376159 -5.2975755 5.926389 3.0807426 6.2407165 23.029259 -9.285722 -13.264032 13.058232 -6.7907114 -8.227927 -4.931625 -7.324611 -4.3690743 18.026928 5.026861 5.1291194 -3.9208481 12.420157 7.6741824 19.202475 1.9086444 13.719699 -2.7231839 7.8301253 -15.539316 7.9629006 -0.5205228 9.659717 12.222858	1-palmitoyl-2-stearoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a hexadecanoic acid.
86289252	5.1835012 5.2328362 2.7307858 -7.1941786 3.161551 -5.663333 -1.9989979 7.80095 -4.8030963 4.9342546 8.273423 -9.363294 0.13525623 -3.2296557 -2.3121476 -5.317148 -1.8750738 5.6541595 -10.330738 0.3390594 -8.094176 -6.2486777 -2.3870351 -13.759349 -4.8049984 8.584166 0.1582405 10.343601 -8.111458 -5.793687 -1.1373435 -4.5446377 -0.35700303 6.0997214 7.2931304 7.2889853 -4.4204884 16.729992 -4.3939047 7.6618104 -5.278881 -8.167999 -0.6820743 -3.388657 -10.518432 1.1260962 -0.05617763 0.59827685 -1.7993366 4.9197164 9.56847 2.3195004 6.8142366 5.872732 6.4908466 -8.219028 1.2183602 -3.089247 -1.8451259 -3.8649406 -1.3656641 -11.211287 1.4480541 12.90479 7.430614 1.1440772 -0.74133515 -2.119748 4.746725 -1.7392493 -0.027231678 -0.76164997 -5.46867 6.6933384 -1.8390331 1.1235701 -3.4097695 6.435587 1.4264213 1.4744043 -6.7512894 -4.41832 -0.3536125 4.2590427 0.73103565 -0.8687645 5.6971126 5.2149143 14.762134 -5.267816 0.98984885 6.9444222 6.3592277 -1.4620354 -1.3658069 0.45113415 5.05567 -1.8726 7.313942 8.280417 7.2190647 5.6836348 -6.0175176 -2.492743 -11.3271475 3.7241566 2.167102 -1.3268327 5.3374753 12.255452 -7.181338 4.692849 -8.895267 -0.35248742 4.5137334 0.015897632 -1.3851599 1.4070563 5.9237037 9.870685 14.102696 2.9121473 -12.39322 -0.6668934 4.1648107 -16.96416 10.121854 11.697117 2.677526 8.176891 13.186422 -7.4453707 -5.5210934 7.2641077 8.7019 -0.99638814 7.9347925 3.271539 15.127364 0.55823475 -6.402359 1.870949 -1.3301294 5.2358546 12.607234 -17.176552 -4.827846 14.576758 -8.374765 2.5982301 5.130046 1.8747032 -6.6199574 -0.13996723 -5.363551 5.724141 7.6552405 12.862856 15.495115 -0.28836358 -10.662145 3.1530244 -8.774724 -8.045312 8.103122 -0.77485764 7.172581 9.08219 -7.9086742 7.9707446 6.5376596 10.442276 0.4297363 -0.74881035 -3.075187 -2.5632405 16.061964 5.8086247 -9.211307 -13.534479 0.9050492 2.913188 -5.7357016 -0.5423684 6.963797 4.643558 -0.95366216 0.93389344 4.9317183 8.68113 2.9443512 14.373058 -2.3575237 -0.5795755 -2.9637582 0.6773218 1.2754157 6.489066 1.9274839 0.81928915 -11.672841 -2.6376214 4.874375 5.5718684 3.7618055 -5.9908223 0.1101708 2.3210905 1.1126355 4.05334 -5.46698 -2.6995118 4.8597264 -9.79074 -0.64957076 -1.6818784 -7.3767657 -0.4851033 10.775037 -2.2766252 -4.4224234 5.852084 -6.3139434 4.814393 -18.429638 0.5571449 -3.8711545 -0.74115914 -7.070431 5.8647594 -0.3125173 3.6137872 -6.100478 -4.7120175 0.29280812 0.3932289 12.943538 -1.2269988 -4.186406 1.2346778 1.0987974 -2.3332415 3.2812834 -3.2174585 5.6019936 2.821629 3.2943532 -1.151763 -2.0654192 6.8751426 5.812805 -1.5506276 -0.22729814 -0.05699265 0.15315023 -2.432904 4.2094154 -9.227016 -6.1790395 -4.736231 2.2915754 -5.686431 0.69618726 -5.285897 8.377449 -1.3938178 -0.49733713 -7.639498 6.316318 -4.649085 -4.9531274 -2.1406407 4.6508064 0.033465885 4.3491497 12.313871 -4.3982253 -9.036482 6.8410335 -2.1676285 -3.0720277 -4.249649 -6.3086743 -3.8361022 8.977531 2.0216076 3.5918264 -1.9092019 6.074961 4.901216 9.322364 3.2511258 6.3023143 -0.7558753 5.515712 -7.2787533 3.6258595 2.0892859 5.167615 7.7902946	1-octadecylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-octadecylglycerone 3-phosphate.
16114919	-1.1010283 3.739581 -2.0729258 -1.7455981 -1.6406473 -6.6752195 -2.9416053 0.38890567 2.1824296 2.4418366 3.239528 -4.1786857 -1.8978301 9.022532 3.3041148 0.45751208 6.0220504 -0.8851576 -11.888495 3.5617688 -2.08982 -9.1507635 -2.698277 -1.407773 -2.1056664 0.34705886 -0.06920858 7.17799 0.81809753 -4.1941404 0.7323528 -1.5051172 2.000493 4.4638247 5.7318144 0.931003 -0.30295336 3.620874 -2.0919194 -2.622679 -4.2409186 2.869272 3.6377552 -4.449503 -1.2107456 -3.3903723 3.1187375 -0.62172085 0.3647425 6.55349 4.9137535 -2.7641664 4.6776867 0.8243753 1.4600431 3.4345837 -5.25913 0.771382 -2.7906404 -0.19842832 1.7237568 -1.5465636 -1.7578111 5.8378353 -2.7301548 -1.554179 2.6036067 4.543907 -0.8441328 -1.0690199 -1.335847 1.4828005 -4.152087 1.0516617 0.9606003 -3.773147 -5.6669407 7.819438 4.228585 5.2243843 -1.4921155 -2.8949337 0.7492137 1.9085324 0.26734093 -3.1550605 3.3189034 -4.0199986 7.0454974 -2.9166381 -0.009473916 -2.4470875 -0.75861233 0.1859585 -0.9587678 2.4817414 1.9301747 2.5107718 -3.2392473 -3.1074631 1.8610561 -6.051221 -7.0572243 -1.2124375 7.3650255 3.4651878 -1.440139 -3.9828622 -0.838846 2.1930115 -4.6021523 -0.91084135 0.7448257 -1.9962381 7.6520452 -5.2536297 1.8292444 0.1414111 3.977288 5.293548 2.073331 0.8262647 -5.2754397 -1.7656255 6.3535028 -8.822197 6.4644904 3.1268666 -4.6471324 4.198587 2.0977414 1.8070717 -8.169981 3.4203088 10.73349 4.522205 1.5405246 -1.4398236 4.3709555 7.9425445 -2.3708236 -0.10644406 -1.1276435 2.355452 7.0019917 -3.3036144 -4.1788006 3.5168476 -6.9993935 -0.16268831 4.4288316 -1.0384312 -10.870518 2.4694092 -1.0703678 -0.42959237 7.3424716 1.3706667 2.601315 -6.398879 -4.7680216 1.1997534 -2.408419 -2.134439 0.74474615 -1.4484735 12.087803 4.922883 -6.37878 -4.607782 1.0256612 4.57853 4.103552 -0.44308317 -1.2245184 -2.7931669 2.9890974 3.0179 -2.6024761 3.326897 -0.27081135 -0.25043613 -7.663907 -1.4612614 1.6234324 -2.4478207 -4.476255 1.09063 0.7625624 0.26098818 4.467059 1.2666978 0.89707196 -0.57658875 -0.2974931 0.45120013 4.8366504 -1.0006889 -0.15613633 1.6731104 2.1791773 -4.3292694 2.2294707 5.6623006 2.1275039 0.6843127 1.2704694 -1.9658003 3.4775984 2.8345013 1.4237466 3.4496005 -1.4331468 -3.0469933 1.5362439 2.6254144 -0.24311689 2.3799057 -1.1138998 -2.1014242 1.9138297 -7.2818413 -2.7578723 0.8993996 -3.6342974 -4.5575733 0.28335425 -0.9473487 2.4474292 -1.5617981 4.1109242 4.2591114 3.2846997 -0.17874962 -2.6701522 0.028259799 0.84947014 0.2496908 -2.8701305 -5.2283273 -2.318994 -2.6250567 -5.3412952 1.475947 0.84742755 -2.327995 1.0349276 0.25637552 -2.36368 -3.6668057 3.1448202 3.9237669 -1.6066905 2.8232837 -0.17141415 2.9394023 3.152594 -4.9953046 -0.79089487 -0.90044606 -3.8537292 -2.9527128 -4.145936 1.5864749 -4.347131 -0.980683 1.1581366 0.18471235 2.5707798 1.5064023 2.4860647 -3.0101511 -0.307323 5.5592523 7.710164 0.14792855 1.9884408 2.7919536 0.34200126 -0.9304155 -7.6436205 -5.360573 -1.8997719 5.0890594 2.6353784 -5.850052 -2.5741615 -1.2830731 7.5081477 2.4567351 -0.12777682 -2.147052 10.198157 -0.023096008 -0.65051514 -7.968665 3.128704 -2.25315 2.7074475 4.93751	Monodictysin B is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a secondary alcohol and a member of phenols.
20843370	-2.6643891 2.8989782 1.2338928 0.763998 0.93192416 -12.333199 -0.31733155 -0.63121927 3.9804983 4.9852805 1.6340963 -6.688707 -3.6746352 5.216737 5.032655 -3.2703748 2.2482142 -4.995151 -16.498861 7.5568213 -5.5104985 -7.408033 -5.078365 -5.5641856 -3.9942396 0.9967734 0.40649173 4.86526 -4.562483 -5.454488 -2.3002682 -1.1944902 0.7864014 8.000118 8.375835 2.4586947 -5.328705 7.7708488 1.0836228 1.1416786 -5.302553 0.5283228 0.6116489 4.9077787 -5.190349 -0.58234495 2.569155 1.706086 -1.6713824 12.488532 4.4414573 0.8307787 7.9565563 2.980989 7.575908 1.3531638 -4.741955 4.4081573 -1.4976885 -2.6651776 2.7943864 -7.4469385 0.896016 5.2224717 -4.899498 0.47593746 1.0669045 1.1932948 -0.75704044 -2.1364636 2.4836469 1.4520735 -4.910242 1.3600881 -1.1968247 -4.844634 -10.49825 7.4925056 0.6493604 3.5848095 -2.7416034 -4.458591 -2.2582147 4.7001133 1.037928 -1.0174825 2.5095696 2.755645 5.5454335 -1.7356458 -0.095628485 0.41220385 -1.3937106 3.2313828 1.2705643 -2.4140303 6.969328 -0.32603037 0.53592944 -0.05454915 0.9603785 2.4345162 -8.52777 1.3403828 4.4440284 2.266082 -0.7424854 0.9911211 1.8397613 3.8793545 -8.129591 3.2398958 0.41046292 -3.1197639 4.883382 -3.4500725 -0.75260675 3.6918736 4.534733 7.606827 7.0512886 1.5825965 -6.6347094 -5.0417743 5.094598 -9.466531 10.447232 3.8541605 -4.9373493 6.443441 2.713841 0.6375448 -4.776324 9.6519375 9.009685 0.034087203 3.645817 -2.408585 8.4784355 6.6401634 -7.3425756 0.89800525 2.1167457 2.1559806 16.289312 -3.2297578 -6.056411 8.522339 -7.2140145 2.0757852 5.6388416 -1.193227 -3.7930145 1.2738426 0.22488421 3.8308444 8.331384 5.048414 11.872505 -2.2231026 -11.065923 1.2306986 -6.4020133 0.51307374 3.8830085 -2.06245 15.497659 4.7930646 -5.840517 -0.27427483 5.827536 8.002377 4.5377064 -0.1797355 -2.367241 2.6036766 10.836508 9.262007 -2.6799493 -3.8148923 -4.110217 4.127618 -4.5396266 0.05089967 2.6123226 0.6123248 0.5943245 -4.4388113 3.5579429 0.6835449 5.5713863 5.897992 2.4254053 3.8537264 -1.0470606 2.914907 2.3387687 2.223315 1.6769996 -0.5704949 -1.7663697 -5.2251205 5.7357593 7.900957 2.8640316 0.06689447 -1.6009071 -0.47972012 2.1243346 5.167667 -1.6849173 -0.0760756 -2.8762698 -1.9237249 -0.67791545 6.0963736 -2.4710884 -0.17874646 2.302121 -5.258459 -3.9561043 -0.76414156 -1.6979898 5.818893 -6.2308793 -5.3534846 -4.4116187 2.674262 2.4731793 2.8819494 2.4392269 3.601807 1.3060281 1.2115614 -2.1119606 0.43440005 7.6561127 -0.35576415 -9.347688 -3.6017423 -0.6315713 -3.6340322 1.1186607 -1.0875887 2.7073443 1.6549797 4.5328403 -6.873686 -2.8257353 0.23067376 2.0025141 3.9546945 -2.2669458 2.5380208 2.379861 3.4136803 2.1086311 -9.030618 -4.535703 0.3794297 -1.2592335 -4.787033 -0.5689546 -1.9718282 0.09946224 -3.715269 4.4464545 3.5289724 6.251972 2.1120865 -0.7154408 -2.834844 0.92001617 6.7625055 9.784579 5.441061 0.5651014 -3.2813795 5.424356 -0.83278775 -3.755625 -2.6342819 -1.4452857 1.852576 10.111462 -5.713776 0.7893955 -2.3986902 9.882345 4.918095 7.502916 -3.7319796 11.175668 -1.7537061 2.0160303 -7.575355 -0.5602657 -0.20559062 7.6954947 2.4317946	Propylglucosinolic acid is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a propylglucosinolate.
5280891	3.1509197 9.050416 -1.4818218 -3.9718685 -1.7685772 -7.5397844 -4.904942 2.9445426 -3.8978827 5.984892 5.474436 -6.159156 -0.16028474 4.7228184 0.96221656 -1.9441015 5.6077228 2.7879465 -12.695353 4.5470552 -4.0724015 -7.5360675 -3.3573627 -8.085668 -5.761089 6.5632963 3.5214853 11.597872 -2.9141726 -5.8714533 0.5731721 -4.8034744 -0.34531012 7.448311 12.220876 5.0208664 -1.1477373 7.6377363 -3.6555195 2.7114718 -1.8252676 -3.3666894 2.1426728 -0.6403135 -8.039004 -0.7699602 -0.40943742 2.2253196 -1.2067204 6.2952685 6.946264 2.102395 6.8866987 4.4895687 3.042226 -2.55381 -0.21542232 1.2215842 0.59222263 -3.419781 1.5594764 -8.6331 0.22940645 10.570814 0.88687503 -1.4068959 2.7732806 1.8891153 3.2367227 -6.551039 2.3833113 1.1557226 -5.456109 1.7224866 1.0770125 0.095477834 -5.3829985 9.455476 3.1508634 2.29191 -5.2456446 -2.4675827 3.2467442 7.528813 2.5640593 -3.5532506 0.3889773 -0.86450756 10.00735 -7.3217015 2.471071 2.5492241 5.0494156 -1.2996769 -1.8702765 1.3339529 -0.80793154 0.29026693 1.1137183 0.32809967 3.741684 -1.1677724 -7.206563 -2.7249146 -0.530695 5.507431 -2.9223385 1.0569049 1.8208756 6.6270103 -6.2287264 0.12805232 -7.121247 -3.412601 3.010791 -2.4077837 -4.0620165 5.5593257 6.486333 8.4363165 9.2735615 2.2758546 -2.6318364 -0.6162592 7.0340514 -14.935819 9.605934 9.949525 -6.6054864 7.763838 8.467996 -2.456329 -6.1534195 3.339152 11.214574 -2.431766 3.7378802 2.4223855 11.317141 5.07939 -2.001787 0.036028743 1.5490685 6.849228 8.835092 -10.936149 -4.40359 8.596733 -7.781481 0.2897839 1.2131491 -1.256041 -11.201734 3.1678143 -1.9899514 0.1639771 6.1188793 8.073712 11.943951 -4.8737464 -12.310164 4.175261 -2.728535 -5.714418 4.4417715 -0.54951274 9.239018 8.262399 -5.65054 2.6975572 0.50163066 9.071333 1.2618637 1.1495767 -2.6563177 0.62126034 10.341332 6.2588854 -5.5843706 -3.818567 0.17404181 1.021401 -9.340173 0.6195792 6.322027 2.4686446 -2.1200361 -2.6704535 5.278896 5.8895307 3.176094 10.013817 0.6694314 -1.6379931 0.70923364 5.4860773 5.938841 3.8450456 4.803185 2.384544 -0.6307777 -0.8435907 2.712447 4.327356 3.631101 -2.894721 0.5635704 -4.6109266 2.6087866 -0.39778864 0.8148772 1.6113513 4.2197075 -8.984739 2.348382 -0.05119598 -1.2120094 -5.285316 3.9804895 -4.478384 -1.2811064 2.8430402 -4.072938 5.7943444 -12.30869 -0.18528345 -7.172303 1.4831433 -4.2791576 4.52857 3.9975176 0.23016423 0.61297274 -2.5707285 1.321818 -1.637524 8.711131 -1.0992048 -6.576182 -6.431891 -2.8608215 -3.998939 -1.3649826 -2.2938328 3.9313388 1.8979194 -1.7783958 -1.3570666 -4.5055513 3.4107904 8.830448 2.1228824 -2.8945775 4.8657436 3.4128878 -2.4752102 9.590475 -5.057097 -7.9016223 -2.791223 1.3630893 -5.0102873 -3.2599826 -2.8652315 0.9617207 1.8246441 6.280656 -4.282896 7.422393 -1.800812 -3.3295488 -1.5757238 0.11482209 1.4223261 2.6725624 9.290094 -1.31905 -1.3657258 4.1262436 -3.7915404 -8.113235 2.435803 -0.7085701 2.1492195 7.0561476 0.71894425 -3.281382 -2.3095984 9.324625 5.50054 3.8702648 -1.2600117 9.39444 -2.197817 0.6308611 -7.8838224 3.9844348 -2.025604 3.2851877 4.6152735	11-dehydro-thromboxane B2 is a thromboxane obtained by formal oxidation of the hemiacetal hydroxy function of thromboxane B2. It has a role as a human metabolite. It derives from a thromboxane B2. It is a conjugate acid of an 11-dehydro-thromboxane B2(1-).
24820759	6.870094 22.939554 0.4182341 -1.3728471 3.5602427 -23.141819 -8.252085 13.212211 11.139139 10.566238 15.6104 -12.810719 -3.380075 13.016411 6.857899 -5.456374 1.9743168 -1.4886701 -27.967197 14.110272 -16.109941 -16.837341 -20.972824 -5.1787286 -17.89393 1.8982855 -5.6101804 12.04734 -2.1820817 -12.172646 -1.9148022 -0.3548391 5.468064 6.5720706 16.727364 3.554999 2.9971476 13.3826065 3.732414 -4.3612494 -11.868487 2.6974297 -1.8975347 -4.684912 -10.130953 0.30980843 9.922865 -4.110102 -4.3479147 2.2847476 19.18587 -7.6486106 8.937158 10.296975 13.236694 -3.644163 -1.9861908 -3.4070241 -12.86988 -6.265008 5.3812184 -5.639491 5.3800373 9.698925 -4.044654 4.0344706 5.807869 5.298761 5.7150207 1.7556478 0.63591814 0.6070219 -12.641797 6.3395033 0.6840309 -1.3110576 -12.519904 13.523226 10.210106 3.8214762 -3.9538925 -10.292569 -0.15681632 4.813093 -1.0881836 -4.89612 11.15135 2.495925 11.862928 -5.8826547 -3.0273335 -4.1482944 3.9313645 -1.5184332 -9.594536 1.5785891 15.015847 -7.3731256 1.9657608 -2.3047318 6.759766 4.1900043 -13.256712 -1.8951418 0.61070514 -2.4692988 7.1316586 -5.485556 7.920646 10.723442 -15.041119 -1.0182344 -2.084614 -1.7424345 15.358515 -2.8283224 -8.81746 -2.7892277 14.472699 9.223295 14.268443 -1.0441085 -26.654213 -6.1273527 13.83681 -15.784056 24.783045 13.066297 -4.3222704 12.264647 1.8584859 -0.31537837 -17.628242 16.062769 23.088844 3.3708932 13.335918 -7.507538 19.769426 13.560519 7.089195 -2.8479724 0.6784864 13.11547 21.782173 -10.602778 -4.906897 26.83785 -16.668509 1.4924868 14.702911 -0.5304576 -21.872097 -2.9092252 -1.038982 6.325094 18.676098 15.0137615 10.451403 -5.941133 -8.386933 0.6179982 -21.996515 -2.1001647 3.5047545 -13.469922 29.99835 8.775298 -14.350913 -8.022064 9.137391 4.4837947 15.0716 -11.371401 3.528539 -3.918946 20.701845 5.457104 5.5717745 6.3265047 -5.3473573 0.085735194 -8.828966 -6.983964 8.350856 2.7601833 -4.300306 -0.226344 2.0254838 -6.5858517 15.63326 9.27079 0.59404194 -3.8944075 -10.755067 3.9579737 4.7502575 -7.7102747 -4.1578407 -1.6507988 -7.8901305 -10.165071 13.157492 15.772407 6.9435287 2.4331267 3.2535925 -7.9869246 10.395343 15.698857 0.6012002 6.319836 -2.5143573 8.077113 -0.1126666 5.522709 1.7085879 7.782731 6.0199394 -1.16433 -1.6119239 -18.913265 -6.396237 3.5111647 -8.640289 -12.462106 5.2139363 -9.395086 5.1790957 -8.122363 -0.026368633 13.803017 4.172658 2.7819707 -0.092934504 0.13293973 5.4998803 0.9584918 -1.9391834 -4.9481006 4.711381 -10.893087 -10.498527 0.3485592 9.472303 -4.5092673 5.9535065 -5.117667 -6.2225914 -4.0466914 6.2940683 10.436843 10.735928 -1.3852067 -3.1368701 5.7424583 1.8634684 -19.545338 -3.8977551 -7.054536 -4.265927 -3.543317 0.7229034 4.5323763 0.21735099 -8.473434 2.1869688 1.9528021 4.868487 2.6193442 2.2729282 7.887548 12.069384 0.19116738 26.000566 1.4710425 8.705211 -8.327765 0.100032575 2.7107835 -0.9936664 -10.153745 -8.043284 3.4801583 9.071835 -15.445993 -3.6137016 -6.4076543 3.923563 -4.392609 12.304277 -2.7829545 12.205958 -9.498521 8.004787 -8.462411 -2.5193455 2.141816 3.3202777 6.4466515	TNP-ATP is a sprioketal resulting from the formal condensation of the 2'- and 3'- hydroxy groups of ATP with picric acid. It has a role as an antagonist. It is a C-nitro compound and a spiroketal. It derives from an ATP, a picric acid and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is a conjugate acid of a TNP-ATP(5-).
241582	-1.3861793 1.963686 -1.275561 -0.7065391 1.6842726 -2.1293793 -5.8567114 0.076544896 -2.2631242 0.5475515 1.9886287 -2.1981773 1.4431784 2.1684167 -0.13451137 -0.6270353 1.5860087 1.7196419 -6.1363997 1.8369997 -0.8849585 0.44974047 -0.05143965 -3.9895449 0.2279889 -0.100786716 -1.2747886 3.659897 -1.2673677 -2.5548005 -0.6798863 -1.147393 1.9364046 1.8986424 0.73169535 1.51856 1.5641273 1.1834575 1.0130168 -1.2781513 -1.3172423 -0.5927117 1.4280919 -2.4200137 -2.6924238 -2.380755 3.6983774 -2.453394 -1.2338159 0.36137602 3.399439 1.4582453 2.2557194 1.9221559 -2.0546308 -0.4690617 -1.4903069 -2.6000335 -2.1537886 -0.5056181 -1.8675798 0.10836595 -0.3064614 2.3676302 0.09279953 1.5532779 -0.21779874 -0.22844905 -1.1397228 2.4642885 0.5768182 2.6451797 -0.36575258 0.13879806 -2.7114854 0.27395555 -0.5211026 1.5084763 3.3892088 4.0712123 1.6189486 -1.1985898 0.08284977 1.5198761 -2.0110722 -1.0267116 1.3481953 -0.07466312 4.132295 -0.1265267 -0.8813734 -4.2386794 -0.5558666 0.7115564 1.0650809 0.5246209 -0.74444807 -0.17112973 -3.7864778 1.1332587 0.8573519 -0.19024651 -2.2193222 -1.1085281 0.5550827 1.6720252 1.2717812 -0.9120837 0.06328666 2.1838536 -0.8926055 -2.7832353 -2.2477953 -2.8910782 2.4259453 -1.3178277 2.476033 1.491289 -0.52988297 2.1662705 0.77318686 -3.0206363 -1.9308374 -0.57466173 3.0438612 -2.1989143 2.2415676 2.3411305 1.1623439 0.84523714 2.6703048 -1.4861492 -3.260208 1.5464836 2.8700838 0.95435464 -1.3952438 -2.0305111 0.91712916 1.1659366 -0.2682866 0.5431227 2.645804 0.5894304 4.040652 -4.147728 -2.4874542 2.1567273 -4.2754083 0.45653364 3.5588114 -2.744841 -2.7351835 0.7558181 0.27818578 0.42370936 1.0523133 0.64583266 -1.1191001 -1.3350654 0.30224654 -0.66383696 -1.4596711 -0.475998 2.2774825 -2.1883056 5.872185 2.167528 -0.4469005 -1.7734567 -1.8481162 -0.42059913 4.0308213 -2.3347275 2.6752503 -3.061108 2.9467688 -2.536461 -4.581411 -1.1723654 3.886168 0.30100185 -0.9105852 -1.7295618 2.860606 1.0175812 -4.0588746 0.97215617 -0.47231057 0.08653147 6.0578537 -0.5215723 -1.8241799 -1.7154611 -2.2738261 -0.8657031 1.0560842 0.15786749 1.1382889 -1.2530934 1.3449205 -4.7669067 1.4048694 -0.1413742 1.0283409 -0.31929344 -0.82082033 -0.9754154 2.9759736 0.0070006773 -1.9793135 4.812671 1.9358952 0.1001158 3.5249379 1.5060511 -2.6215456 2.1541529 0.3075139 -0.78500146 2.5185132 -4.5147867 -2.9902914 -1.8447106 -2.9916613 1.7940768 2.1086287 -3.0798614 0.6348096 -0.16564924 0.65603155 4.918828 0.40475735 -0.36760357 -1.5261936 0.8824794 -0.4790056 0.5895331 -0.19696516 0.6768464 1.1942605 -3.600557 -0.03628466 0.8409912 -1.2563399 -1.3194562 2.6372104 -0.1978916 -3.3122923 1.8297104 0.5197728 2.6519032 3.0593762 -0.6929177 -2.2943096 -0.6499119 2.462002 -2.7149472 0.85808873 -3.6246054 -0.7956748 -0.17026608 -2.8207343 0.14895901 -2.300696 -1.7737569 0.6436926 1.1636163 1.098999 0.999895 1.2812933 -1.4151049 0.31827092 5.631272 6.115301 -2.5364146 1.5853928 4.9876056 -0.7823063 -0.35317096 -4.4535055 -5.3311563 -4.1594787 2.6590273 1.0736806 0.5572547 1.8659563 -1.3267156 1.8598843 -0.27481124 1.7590816 2.5316055 2.9274054 -1.4526913 1.8109233 -1.5040649 0.6329336 2.3556533 1.3682841 2.2230868	4-chlorophenylacetonitrile is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. It is a member of monochlorobenzenes and a nitrile. It derives from an acetonitrile.
448751	-0.7805512 2.0283632 0.897541 -2.0877373 1.7233796 -2.715812 -3.5952916 2.211559 -2.8912556 2.0998392 2.4553194 -1.6996359 0.5696574 1.7472805 1.1911986 -1.8766654 -0.47644117 1.1424421 -2.2282403 0.667603 -3.0139751 -0.020278215 -1.4452775 -3.2683809 0.53907365 0.5491743 -0.415358 2.34032 -1.2365792 -1.5083915 -1.2703238 -1.8613846 0.10312867 -0.023763258 -0.02793232 1.701444 1.4227653 1.4924875 0.13663134 0.18794562 -1.7881403 -1.6255066 1.3681653 -1.3827785 -2.39183 -0.8756074 3.3146596 -0.7248379 -1.1766207 1.6830965 3.5589125 0.19652888 1.7937984 1.0701287 -1.5357172 -1.7460066 -0.33916676 -2.5622313 -2.4699788 0.4287806 0.021884307 -0.19619042 0.19595854 1.3319533 0.63802904 1.7014102 -1.865607 -1.0050746 0.29263783 0.6205704 -0.78883874 1.8016318 -1.1165292 0.5227875 -0.75289273 -0.332593 -1.1673392 2.3419795 0.8181213 3.1704721 0.6014267 -1.2263803 1.3608884 0.21770215 -1.5819124 -0.8508968 2.7340994 -0.7589539 2.655935 0.7314501 0.266832 -1.4438564 0.10012632 -0.35930678 -0.74055713 -0.26271263 -0.9055846 0.5123351 -2.8059783 -0.49937326 -1.1082867 0.28177053 -1.5527629 -1.7100857 1.1002749 0.74001807 1.5994716 -2.6747806 1.6104108 0.28325978 -0.9427563 -2.7945528 -2.7005491 -0.43742707 3.0920925 -1.6813309 2.450388 -0.15601224 0.6558958 1.7747326 1.5650015 -0.12044473 -3.3113327 -0.6680952 3.2881424 -4.075179 1.3253129 2.574426 1.5376952 -0.24910611 3.16357 0.39324877 -2.0134692 0.59125185 1.7203665 1.3429667 -0.8611988 -2.1872182 1.3118622 1.1588588 -1.4793087 0.5683599 1.1027242 2.246814 4.507027 -2.7964292 0.53680146 1.2001132 -3.3078282 1.8722451 4.6554484 -1.9817221 -5.158973 -0.12666686 -0.8390831 0.57162243 1.6452664 0.38550144 1.702368 -2.7424295 -1.1260791 0.1437044 -1.5289247 -1.8995067 2.701875 -0.9932516 3.7055247 1.2655829 -1.7514508 0.28858614 0.5561205 0.1039774 2.0155935 -0.5334578 1.8271306 -2.5565274 2.986034 -0.5664847 -3.8983696 -2.4631863 4.496124 0.5920399 -2.0359304 -0.71779126 2.1700072 0.53955877 -2.6833205 1.1453607 -0.30674705 0.7639212 3.6293178 0.8463656 -1.5433316 -1.4915605 -3.370695 -0.34718168 0.23682117 1.4407976 0.92865723 0.37059277 -1.4729738 -3.7795072 0.7987169 1.3394449 -0.21560891 -0.3224854 0.53455013 -0.45118338 2.345804 1.8565159 -1.0722959 2.8307736 0.97117233 -0.43081087 0.8186557 -0.2928493 -2.3428895 0.8412694 0.72699785 -2.0180337 1.0252742 -2.755424 -2.2425601 -0.6751619 -3.7022576 0.2520367 2.0437772 -0.9614734 -0.9420776 -0.9141866 -0.17454125 3.4618063 0.72709256 -0.43433553 -0.32691443 -0.3467651 0.11076392 0.003025149 1.2146305 1.1681036 0.5115136 -1.288757 -0.9079527 -0.28532284 0.07647001 -1.7643436 0.19733885 0.141392 -2.8608818 2.1295638 0.9827494 2.5990844 1.5817916 -0.5832518 -1.0712568 -0.5417826 1.7081436 -3.6001635 0.418933 -2.5435843 -0.0021189898 -0.4600793 -2.2288148 0.63594705 -1.5010961 -0.7891474 -0.88411707 0.30289894 1.523349 2.6822243 -0.15994067 -0.054274127 0.86444294 2.457604 4.696178 -2.0018408 1.3453127 1.8352811 -0.70324916 -0.29274184 -1.898405 -3.9598749 -3.4903808 2.0231075 2.9119585 -0.8640886 2.2336903 -0.31227028 2.525116 -0.07242234 1.6622759 1.0149713 2.193828 -1.2039964 1.1191795 -2.14362 0.270593 -0.415303 0.42164683 1.9637629	2-phenylethanaminium is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 2-phenylethylamine.
725	0.56495845 -0.31289744 0.2576025 -1.7144488 2.2763681 -2.1388006 -0.3187697 0.943849 -1.9762048 1.2760248 2.6461039 -2.7196465 0.67377526 2.9623497 -0.31726474 -2.9713247 -1.726291 -0.26227954 -5.1746798 0.70634586 -1.3316388 -3.9756508 -1.5147321 -1.8665619 -1.9443538 3.2536922 0.0055585913 3.644075 -0.745311 -4.3217597 -1.5580672 -3.5353105 0.015594285 1.5980632 1.8456404 2.7923622 -0.9232624 5.9360094 0.7345809 3.854785 -1.7122139 -1.9427981 -1.1184338 0.05277277 -4.372264 2.0272152 1.6844836 -1.1994697 0.040215768 -0.5648962 2.6937225 -1.1331748 3.5025942 0.18430716 3.0737152 -1.4468824 1.2327588 -0.6916442 -0.8160402 -1.8094441 0.86312836 -2.6974626 1.4761684 2.0005908 -0.1304315 1.4340912 0.5655716 -0.5606298 1.444613 -3.1379085 0.3130166 1.394469 -2.1467013 0.8312198 -0.020553797 0.54376346 -3.1739423 0.076859824 0.34246567 2.529261 -0.9319158 -1.0408405 -0.9092646 1.7061048 0.36053813 -0.4856762 1.0354489 1.8212254 1.9146004 0.4987927 -2.2831376 1.8259618 2.0526803 -0.407846 -1.6614797 1.8378767 1.8567829 0.9202734 0.5116106 1.3859496 1.1120046 -0.1437445 0.08787605 -0.46500343 -4.7264256 1.0343506 -0.5225911 -2.947219 2.6255672 3.4865263 -3.0932295 0.16133797 -4.3921313 -0.9283161 2.5307503 3.6182256 1.2092028 1.2837586 0.6632648 1.9711447 4.2963595 -1.0925258 -1.735632 0.20148052 -0.25092608 -7.992495 3.8469234 5.0069838 0.12965208 2.4631288 2.5821965 -2.868902 -1.8316174 -0.051376015 1.0785791 2.045441 1.6312976 -0.41072986 6.016477 0.21822172 -2.21979 1.7831393 1.0996991 1.9296331 4.729474 -3.910185 0.31478563 2.9603426 -2.016808 0.23034802 1.2715291 -0.5630455 -6.105107 0.36285025 -1.660348 1.750894 0.71926486 2.3821707 5.0951934 -0.19057643 -2.722674 4.1851807 -1.552062 -3.1947224 3.113241 -2.1696966 0.31705266 4.3053417 -0.29032677 3.0173934 3.0540268 4.190308 0.77489775 2.6522791 0.72661936 0.31781983 6.496626 1.2955794 -2.658835 -3.8762288 2.38103 0.84913564 -2.4809256 -3.4057937 2.8549647 0.4332124 -4.8826976 2.2461321 -0.52643716 2.5393732 5.2400274 5.206013 -0.5224622 -1.4193258 -0.8187921 -0.022035167 -0.13133655 3.009735 1.344326 -0.11173696 -2.2570539 -0.6112526 0.4300776 0.06224513 1.4476014 -0.48604405 0.9101572 -0.25525343 2.019012 0.9725574 -1.644179 0.26884043 -0.267972 -1.5721335 0.025211401 0.053779587 -1.8153642 0.66561556 2.625238 -0.59434736 -0.06368862 2.2054486 -2.0262892 0.3484256 -4.0577555 -1.8342385 -1.1060947 0.16784996 -0.100228965 0.611752 2.3425922 1.5246215 -1.8371139 -2.4810421 2.5597591 0.4682662 2.8932962 -0.9571838 -2.1008935 0.113397315 -0.37503567 0.4883334 0.53303945 -1.0578934 1.321501 -0.48909962 -0.18638188 1.54549 -0.70840335 0.7761309 0.86347055 3.2705293 0.23284751 1.0427091 -0.14908202 -0.30275193 2.2428784 -0.56802905 -1.3062454 -3.1343555 2.4734402 -2.5484173 -0.52287805 -2.0614843 2.7569218 1.6021128 0.9224897 -2.4344556 2.6116862 -0.58878213 -2.5187373 0.43712604 3.8537066 3.4604104 1.5711468 1.4698629 0.64337456 0.047611147 -0.422778 -2.9769578 -1.3933264 -0.5809602 -1.0664961 -0.26518008 1.7980282 0.7471287 2.214428 -0.18545054 0.8874968 0.012403369 5.2652564 2.4733179 2.0951633 -1.6448228 1.5225439 -3.7342377 -1.5966624 3.2665992 3.0708172 1.7719748	4-(trimethylammonio)butanoate is an amino-acid betaine gamma-aminobutyric acid zwitterion in which all of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from a gamma-aminobutyrate and a gamma-aminobutyric acid zwitterion. It is a conjugate base of a 4-(trimethylammonio)butanoic acid.
702	0.016405106 0.24472374 0.13346341 -0.45310533 -0.6581197 -0.028606117 0.15421832 -0.049689308 -0.33076164 0.5708739 0.8058312 -0.96418434 0.19713181 0.38182423 0.02789168 -0.6176834 0.28758746 -0.5948006 -1.3522377 0.72037137 -0.6119777 -0.58488995 -0.37313992 -0.6135351 -0.5097924 0.067435354 -0.17308606 0.702562 -0.18717942 -1.4058212 0.09394237 -0.7114501 -0.3632447 1.077881 1.5236748 0.18233928 -0.2914756 0.81263757 0.85233486 0.13273047 -0.4009053 -0.23456752 0.086783946 -0.513879 -0.3829333 0.043161973 0.118323386 0.37167084 0.56688994 1.0730526 0.34388644 0.012251191 0.29211226 0.40093473 0.22767007 0.0259917 0.25314528 -0.23766233 -0.42370814 -0.56094176 -0.24724048 -0.86556816 0.5729618 1.2986324 0.12746751 0.17593536 0.17832647 -0.474877 -0.13817374 0.052827552 -0.32838517 0.028394222 -0.73029 -0.028362371 -0.12797102 -0.2234748 -0.33398902 0.8885233 -0.29360396 -0.12021123 -0.36858198 -0.06301966 -0.12758829 0.73694927 0.25756404 -0.112058 0.44472286 -0.1769109 1.5240965 -0.40278286 0.10950045 -0.08624354 0.22675921 -0.23251477 0.55474997 0.26931262 0.40148276 0.35514224 0.29428643 -0.0639602 0.41122344 -0.1618694 -0.56017953 0.037525386 -0.33591706 0.40333742 0.34851384 0.58429766 -0.1563051 0.62322736 -0.5644222 0.22636557 -0.3275156 -0.7647991 0.37824884 -0.021498889 -0.23197152 0.4487295 0.4738808 0.7241829 0.4874454 0.40683827 -0.7857214 0.20649754 0.050865583 -0.6530146 0.45594895 0.7515025 0.13779628 0.8595399 0.688431 0.0035442822 -1.1337444 0.80404836 0.7845094 0.37750208 0.5613032 0.2723137 1.7892088 0.7508668 -0.8289923 0.72954917 -0.08205822 0.3207767 1.5026381 -1.2061065 -0.898747 1.2208756 -0.7950767 0.8487016 -0.0016535819 -0.024664164 -1.3636309 0.4434594 -0.24228436 0.27877635 0.99683344 1.1331359 1.1165632 -0.44847536 -1.0328748 0.01959633 -0.8586173 -0.20386793 0.45075816 -0.35924768 1.88134 0.84709495 -1.1625375 0.70000947 0.53599185 1.2531509 0.25371104 0.23474956 -0.33859393 -0.06874664 1.2064114 1.1409714 -0.31961364 -0.7415787 -0.5591522 0.15624359 -0.7578474 0.19534516 0.31778035 -0.015957221 -0.21753016 0.19171754 0.1461052 0.1358044 0.38320255 1.0773442 0.0006184876 0.04316716 0.4921301 0.15680924 0.69950855 0.22300848 0.59546137 0.16151936 0.30317655 -0.2090516 0.5507002 1.0348434 -0.11083551 -0.11894493 -0.35745737 -0.1813061 -0.096547596 0.7917373 -0.06353477 0.22176436 0.3102034 -0.61828476 0.58514917 0.25028175 -0.48912457 0.3445171 0.5017536 0.06888254 0.01912359 -0.2127925 -0.32537824 0.7897663 -1.0599703 0.07796933 -0.3957078 0.0658809 -0.039540805 0.101192504 0.4917965 0.22728683 0.034338064 -0.2559309 -0.06427452 -0.033013746 0.37450817 0.39648706 -0.44917333 -0.29017085 -0.11684339 -0.33520228 0.38891697 0.35027888 0.19040783 -0.035788238 0.45066905 -0.20047513 -0.6344225 0.03530877 0.61295825 0.1855848 0.32579565 0.08870871 0.8031216 -0.48853874 0.25745377 -0.41703078 -0.501331 -0.5479043 -0.4973604 -0.08643207 -0.8878881 -0.34736028 0.5137068 -0.34035826 0.7254016 -0.49837667 1.231587 -0.16750094 -0.07372765 -0.18951249 -0.13622314 -0.0017862841 0.7941665 0.3009584 -0.025129601 0.09498231 0.8545469 -0.26193106 -0.24993783 -0.09851331 -0.16581704 0.5212539 1.2949718 -0.30681175 -0.15052329 -0.019300252 0.544189 0.74633974 0.66043884 -0.058175176 1.0898024 -0.45285478 0.47197318 -0.93560606 -0.031061038 0.02808714 0.44123644 0.603737	Ethanol is a primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group. It has a role as an antiseptic drug, a polar solvent, a neurotoxin, a central nervous system depressant, a teratogenic agent, a NMDA receptor antagonist, a protein kinase C agonist, a disinfectant, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol, an alkyl alcohol, a volatile organic compound and a member of ethanols. It is a conjugate acid of an ethoxide.
11883	2.217798 6.636184 -0.056259274 -2.9203436 0.58458686 -6.3170533 -5.007147 3.8062935 -0.13346674 2.5804906 7.406541 -5.497368 1.2452264 3.4975803 1.8087447 -1.219153 -1.4604356 -0.16478978 -4.800539 2.9250124 -4.846147 -4.89018 -0.37849 -3.7127907 -2.9715965 -0.193189 -0.5446427 3.518732 -2.2002378 -3.2283955 -2.5493896 -2.3172615 1.8304116 2.0627804 -0.13589354 4.94689 -0.0044997334 4.211209 0.4002849 2.3894117 -2.3730617 -2.0469174 0.6298608 -1.3943721 -0.022585392 1.6522157 6.130664 -3.1028264 -2.7181733 0.40436965 5.8696837 -1.8233315 2.1665843 3.9178793 1.1046484 -1.8843607 0.5023203 -1.852812 -4.851052 1.0484213 1.6984165 0.29522783 -0.16607672 -1.4954375 0.9390483 2.3606327 2.5303874 3.0362506 -0.48561993 0.51380324 1.4116724 -3.1334455 1.104811 1.21561 -1.8946633 -3.7614255 -0.8664826 2.6428893 8.546603 0.38662544 0.40389487 -5.5575943 -1.4406345 -0.6091929 1.3353494 -3.195917 -0.9072772 0.9207174 2.591909 1.5675839 -1.1081568 -1.027756 -0.45075035 0.94721407 -1.360632 2.0909028 4.0252566 -2.4635592 -2.9189563 0.8431251 -1.9319458 -0.34689188 -2.222031 -0.7531049 -2.5823286 -0.63275725 0.6092836 -4.859495 4.723795 -0.46172512 -6.270937 -0.73725903 -0.5878748 -0.076012135 1.8007529 -1.8039508 -3.2691143 -1.1094612 0.6165713 3.8126948 3.7152843 -0.57088786 -3.925324 -6.828771 5.352864 -2.3971913 3.656493 3.4272718 -1.106546 0.9955029 -1.2887564 -4.0699863 -4.525097 1.6384757 0.48754844 3.183487 1.5136936 -6.4978843 4.1582513 2.3584805 2.2754471 -0.9514816 -2.030282 2.98875 6.8098574 -2.2830822 0.04821668 6.212226 -1.7280346 -0.09972895 3.4285002 -2.747352 -5.101936 -2.647525 1.1380213 0.61480343 2.8834035 0.67987156 -1.1928378 -0.3075676 -2.5017188 0.36527812 -4.419083 0.07885463 2.4987016 -2.1174898 4.696418 4.2295904 -5.3747396 -4.825309 3.0497663 1.7613615 4.011189 -3.9754632 4.364437 -1.5488293 7.736043 3.298549 -2.8341618 1.9207546 2.424338 0.35986567 -4.413356 -1.8881185 -0.5034374 1.8159914 -5.317144 3.5820818 0.041238923 -0.15947507 4.0534515 3.027462 -1.9709458 -2.226581 -7.9357004 -1.4825583 1.2069272 -1.5467494 -1.7459645 -1.1372927 -3.676148 -5.2376356 3.154398 2.5582898 -0.4288934 -0.498585 1.6034307 -1.8701606 3.8012972 4.827523 -2.9694252 4.9020996 -0.6448068 3.6882555 1.4994324 -2.3417108 -0.5837429 0.7522526 -1.39293 -1.434368 1.3089466 -3.4772496 -4.333187 -2.6939871 -1.675671 -2.1047761 10.420643 -5.4451284 2.4827073 -5.3511004 1.189599 7.6962156 2.082874 -0.39825165 1.1808779 0.82615054 -4.0329366 2.1686184 2.9869595 1.1991471 2.4620328 -4.159522 -3.3647964 1.3297578 1.0934829 -1.5084184 5.6841965 1.1404352 -4.370362 2.963858 -0.8961832 6.3129644 5.9536767 -2.9811707 -6.0572896 -3.3164475 3.8006284 -4.0186124 1.2426474 -6.8774996 2.4467943 -2.159467 -0.10193508 2.9685118 -4.136658 -0.7399756 -0.6018244 2.048873 2.3925607 3.7480288 2.46006 0.959616 4.4863987 6.828813 8.185193 -3.985065 6.0325766 1.5484123 2.5822473 -0.8684433 -6.015584 -3.6591203 -4.0083284 2.9508874 3.889214 -2.2854397 1.7185489 -0.36097813 1.5747651 -0.46038863 5.7128906 2.661984 2.7707624 -4.1258664 4.842705 -0.8676019 -0.1907402 -0.116387546 2.1484964 1.6541235	3,4-dinitrotoluene is a dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but dissolves in most organic solvents. It has a role as an explosive.
23615442	1.6889993 2.556383 -0.07556389 -1.0081831 -1.8673898 -3.3290398 -0.9289912 0.76279515 0.22301689 2.7402675 0.7557572 -0.5765047 -0.026194334 0.43944466 0.44353098 -0.8429199 0.59035957 -0.41857257 -2.3800428 2.668113 -2.958974 -2.9095385 -2.7460759 -1.958235 -2.4283574 1.4446129 0.36610296 1.6759528 -0.06817729 -1.9331747 -1.0582622 -0.25983962 0.7809647 2.7242434 3.6646519 0.07149185 -0.1731471 1.1021721 0.7782403 1.5455854 -2.6369042 0.85512507 1.8366528 0.70936984 -0.6519363 0.110691324 0.96141994 -0.51556784 -1.806756 1.2830291 3.0844424 -1.7497356 2.0920846 0.76229876 2.7662616 0.9229199 -0.19352917 0.028880142 -1.5138036 0.26399502 1.4166133 -0.8878348 -0.6571168 1.9016016 -1.9247013 0.29376087 0.15528192 1.2998346 -0.10207209 -0.9101608 -0.19813773 3.0322356 -2.7274542 -1.3928009 -0.83778936 -1.8680854 -2.7749448 0.80472213 0.25526386 0.85372883 -1.3863041 -2.3955712 0.407763 1.1908243 0.7833488 -1.4164464 0.6770456 0.45775336 1.3351154 -0.92934906 -0.40343162 -0.32754242 -1.0578375 1.2666969 -1.5971211 0.39127824 0.77562195 -0.77390206 -1.0529038 -1.9853603 1.5170279 -2.4040208 -2.090777 -0.828465 2.4652402 -0.43130893 -1.3946636 -1.730678 -1.0758343 2.3367455 -1.2328653 -0.0680875 0.3986308 -0.3219783 2.8929882 -1.914008 1.1730708 0.26679203 2.5093503 1.0249567 1.5003785 -1.153032 -2.634052 -1.1220638 1.6915613 -3.0216157 4.2590575 1.6127511 -1.0403272 0.99752146 1.4224892 0.8859649 -3.2018244 1.8848089 3.8332314 1.1781614 2.2695217 -0.21803024 3.1658843 2.103889 -0.07323549 0.1670337 0.18886375 1.9364935 2.9381094 -1.4509666 -1.5949893 2.9487324 -1.3683809 1.1200513 1.1739918 0.3940919 -2.321086 -1.1757907 -0.08419638 -0.36816972 3.830104 1.1033733 1.6242813 -1.9094042 -3.4736116 0.2310578 -1.8372562 -0.21320873 -0.652422 -3.1000807 4.9682345 1.8862021 -2.6339016 0.09410599 -0.082819894 -0.09626716 1.5128784 0.62383556 0.7020824 -0.7032604 0.9016055 2.441027 1.0412987 0.6808554 0.6630845 0.3915025 -2.221477 -0.16324645 0.38827792 -1.6934956 -1.3887509 -0.4328866 0.007838741 0.2688834 3.5747886 2.1360202 0.61042327 -0.11368927 -1.2609265 1.2535938 1.6145014 0.17636757 0.31606022 0.19010374 0.21588063 -1.0094361 1.4875255 3.2765388 -0.17842685 0.6739642 1.3712382 0.022925615 1.1122394 2.9586143 0.8047431 1.0989836 0.20028555 0.44503346 2.1783624 1.4494916 -1.4588295 -0.90170586 0.078229524 -0.32098508 1.3504223 -3.0780172 -0.8798208 0.9602115 -2.270838 -2.327634 -0.4366026 -0.1741664 -0.44999892 -0.40216637 0.15154096 1.513525 0.56081617 -0.18485898 0.8269658 1.0190207 1.6081004 0.001985494 0.30168384 -0.73790354 0.25186086 -1.7759858 -2.1930673 0.5420696 -0.25125465 -1.8102802 0.75268936 0.7781848 -1.2484341 -2.0696898 2.4701018 0.9316175 -0.6933207 1.0887874 1.0361612 2.1967864 2.0235472 -3.4610221 -0.05020938 -0.56162256 -1.6421366 -0.41768408 -1.5276623 0.46509612 -2.1269336 -0.9935982 0.32430238 -0.2712514 2.2397504 0.4731353 -1.1639321 1.7287736 1.830551 1.7303325 2.783242 -0.78744465 1.6450984 -1.4481207 -1.5274036 -0.7417133 -0.115075715 -1.4008816 0.3636177 -0.081852406 1.2047328 -3.0861082 -1.4853827 -0.43485785 1.1563215 0.08769001 2.2006116 -1.4131606 2.873597 -0.34111047 -0.57828873 -3.5690424 0.508945 -0.8758919 1.7891259 0.9673997	1-pyrroline-3-hydroxy-5-carboxylate is conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-3-hydroxy-5-carboxylic acid.
5357283	-0.84971905 2.667297 -0.06313628 -2.7676246 -0.5655401 -6.2146983 -4.4964094 -0.7705816 -2.3208861 1.9966805 8.452254 -5.616123 3.096836 6.3813505 4.0920105 -0.7825691 3.101068 0.21695319 -7.6101356 5.2426434 -1.1884164 -2.3130052 1.5726261 -4.9881396 -1.7076303 -1.4882007 1.2037865 7.3600636 -1.781248 -2.2815683 0.7114574 -1.5210516 1.373392 3.2055871 2.5238526 2.8660254 1.0180014 2.2570703 1.7323543 -0.1348486 -0.17129198 2.517652 -0.7274693 -4.264815 1.6736026 -3.207614 3.3840706 -3.152228 0.90139353 2.7648916 4.7689614 -0.5480145 0.45585316 2.1284819 -0.53772634 0.6206987 -2.8867974 -1.2551241 -1.133671 -1.3777857 -2.5101373 -0.42199656 -1.8711855 3.2252555 -0.67642105 -0.5772738 0.7935905 0.151524 1.6531112 0.3225481 2.0686634 0.41160944 -2.1067388 1.1639379 -2.265117 -2.432575 -6.702798 6.8517566 4.4218388 6.1574955 -0.52623916 -3.0451636 -0.9761788 0.9231133 1.3576468 -1.6974432 -3.9885643 -2.8855078 6.1800127 -1.9310004 -1.4186813 -2.6333838 1.8794148 1.4288186 1.4239229 0.27745062 1.9205363 -0.61820984 -2.8395708 -0.36414236 1.2680882 -4.0449038 -3.7468867 -1.9739469 0.9410153 2.6452024 0.17328371 -5.9030786 1.7556843 0.93312865 -1.831651 -2.2056787 -4.695295 -1.7999849 4.4487953 -1.2635334 0.80799204 2.0123608 0.7189215 2.5660222 3.6049411 -1.0758021 -0.8742565 -1.2014753 4.9276657 -6.497766 4.0993133 3.2245398 -2.634738 1.789934 1.4771943 -0.48319536 -6.0108385 1.2556137 4.2868094 3.0093267 -0.7921981 -2.1306257 3.5095885 4.857661 -1.6644447 0.45610073 -1.6425136 0.9313982 6.1185718 -6.9216843 -2.1427984 1.4301888 -2.5894194 1.2399527 3.240974 -1.4333678 -7.3161893 2.9046125 -0.6080456 2.1544333 1.6725814 0.7767506 2.8961334 -4.978425 -4.1010323 0.5812706 0.30702332 -1.844559 5.9869504 -1.6171305 6.173386 5.4323754 -3.2562506 -1.628822 1.1933557 3.7505035 2.5502505 0.9355028 1.3389333 -0.87340784 3.8510087 1.5659406 -3.2971067 0.10785042 3.5685806 -1.4618005 -5.145258 -1.9852452 2.2792585 -1.6905726 -5.45434 1.2627138 -0.803903 1.0059313 2.598626 -0.13804081 2.31554 -1.0390034 -1.4417855 1.0383656 5.423395 -1.9241853 1.2662008 0.294596 0.94369406 -2.2279754 2.04638 2.4727218 -0.15549627 -0.8179623 0.008170914 -1.0346785 3.8424184 1.3333824 -1.6540265 2.8235574 1.496458 -2.0754316 2.8771272 0.37197033 -1.1702993 1.1458664 0.7168523 -1.1681501 2.6060672 -1.8200594 -4.8687634 0.6945472 -4.0541162 0.5730646 2.7460809 0.5342991 -0.12652276 -1.478547 3.2830577 6.7527895 -0.1332416 -2.6957326 -1.798636 -0.16102174 -1.7814254 -0.57295334 -2.293243 -1.9346008 -0.10635123 -1.2450613 -0.6659555 -0.8470409 0.22354531 -0.19197372 -0.1420426 -0.21624064 -2.2806604 1.3670723 0.37989092 3.2938898 1.8188086 -0.279515 -1.5512013 -0.63101447 1.1786691 -2.7425156 0.15874968 -3.1703475 -0.71304226 -4.132889 -4.018977 1.0046501 -3.2414496 1.0445442 0.5324919 0.9624725 0.4764805 1.4308243 0.5742165 -3.2487712 1.2231865 5.1246414 3.1102543 -1.1936963 2.246609 3.8250248 2.3795054 -0.18163458 -7.20026 -1.4091967 -4.3746505 4.26039 3.2881944 -1.4817429 4.1407957 -0.6389874 2.9897668 0.65115315 1.1326649 1.0008984 3.8284957 -1.6436566 1.1069406 -2.877023 0.379139 -1.0665091 1.8431063 4.397034	Trans-methylferulate is a cinnamate ester that is the methyl ester of ferulic acid. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a cinnamate ester, a methyl ester and a member of guaiacols. It derives from a ferulic acid.
86289229	1.4512224 5.566602 2.81394 -5.4996676 -0.22674388 -5.1146555 -3.6284018 3.1806483 -3.3282204 2.433328 5.6102433 -5.1633344 1.0175124 -2.6268106 -1.8409786 -3.1401262 1.2367556 2.9409065 -7.996749 0.6017976 -3.9466658 -2.4407384 1.1417302 -7.1580687 -1.6522114 2.106358 0.29677802 5.613762 -4.2428746 -5.7559614 0.78268933 -4.856765 -2.4696853 4.344227 5.2345557 3.6388245 -2.7237475 8.656528 0.29504603 5.041934 -2.8307943 -3.598502 -0.63570726 -4.296904 -7.279829 -0.37674987 -1.2214073 3.8390114 -0.8343388 6.0794935 5.7650805 2.5649073 3.5475318 3.7563279 3.5613627 -3.3968873 2.2152495 -1.2883143 -1.7465792 -2.0927272 -1.4683146 -7.315641 2.1389241 8.734284 1.7505455 1.5057092 1.7738509 -1.3273501 4.437397 0.47622535 -0.39272195 1.3442291 -5.175866 3.2552798 -2.6269681 -0.5475124 -3.2511873 5.0401006 1.2026057 2.3070533 -4.5341353 -1.6938992 -0.9215822 4.7967844 2.6107717 -0.2174696 2.9617014 4.114222 9.250996 -4.4561872 1.9869921 3.066301 2.3975265 0.7804034 0.37301886 0.509509 3.2865949 -0.22942924 4.093977 2.3721855 3.8415604 1.6666677 -3.8650448 -1.5005745 -6.7725296 2.1127384 0.71688986 -0.58976173 0.28528956 6.5183372 -2.8114204 0.71811926 -5.966154 -1.5862049 0.79089147 1.0121099 -2.083549 3.3822694 4.1114864 4.4004316 7.0479956 1.3523824 -3.942366 -1.8280644 2.9271443 -9.862203 6.946811 8.448539 1.777677 5.6656156 7.5399203 -2.4144375 -4.73206 5.3778715 7.003424 0.10509078 1.3256623 2.9212296 11.071493 2.6308925 -5.022556 -0.0141325295 -1.2420068 3.1529212 8.853819 -11.321596 -2.7038233 7.383293 -5.477186 2.4447057 2.06263 1.3379989 -6.436174 1.65383 -2.5144784 1.9174757 5.940466 7.9241347 11.866227 -2.4957533 -9.653556 0.72511286 -4.165142 -5.627124 4.467945 -1.174926 7.541899 5.7237353 -5.875579 5.7456403 4.696381 7.160001 -0.8129319 1.8625233 -2.447632 -0.35803849 10.780144 5.888794 -7.8263364 -8.729377 1.3279873 0.13380562 -4.729976 2.5535526 4.7644234 2.4153328 -1.5878242 2.058127 3.0050693 4.999589 2.1650066 10.062912 0.09381883 0.027234897 -0.08159897 -0.65746427 3.438334 5.126659 2.262196 1.334144 -4.72044 -0.951629 2.672879 4.70956 1.1449478 -2.7833207 0.87104106 1.017553 0.2260737 3.4767377 -3.3798814 -0.9355229 3.03099 -5.42731 0.07145208 1.2095187 -4.460195 -2.4571054 7.562646 -1.277955 -2.2762904 4.972423 -4.885339 5.598388 -12.436638 1.9328461 -3.506224 2.5138812 -4.7659874 2.8152902 2.8542762 2.3117118 -3.9347818 -5.867992 2.126649 1.9148401 9.343637 -0.15534244 -4.913051 -0.47726238 0.06833506 -0.20803529 2.6550412 -1.6691775 2.969691 0.15872374 1.4754806 -0.7321258 -2.7206645 4.4276433 5.0174794 0.085054696 -1.8572133 -1.034373 2.3358634 -2.4850366 4.985708 -4.6493287 -3.236141 -2.1495886 2.3197773 -4.819135 0.2347345 -3.2859592 5.05956 0.24548225 -0.27356458 -2.660066 5.473053 -3.2431448 -2.2867458 -2.3045976 2.4359076 2.4656446 3.5253203 8.293663 -2.9134855 -4.0869846 4.501125 -1.319972 -3.6099663 0.22150475 -1.6720738 -0.5843229 6.8013806 2.857399 1.9231985 -3.9576678 4.7957172 2.4411752 7.6046634 1.6964383 7.103287 -2.208159 3.2215323 -7.587944 1.945809 -0.6766952 2.9562652 4.580436	2,3-dihexanoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as caproyl (hexanoyl). It is a 2,3-diacyl-sn-glycerol and a hexanoate ester.
441765	-6.4097605 8.800429 4.4209695 -2.4794288 0.52938735 -26.30149 -6.612944 -1.6398335 9.676794 3.4155054 9.135342 -15.439226 -7.840307 22.83109 14.384594 -0.8453898 10.585073 -6.941228 -35.139782 16.861223 -6.5862317 -17.298416 -4.618804 -12.003472 -7.130319 2.7695765 -0.7468617 14.750157 -0.42778137 -5.323925 3.8488004 -1.4208755 8.751126 11.280132 14.073842 4.3166943 -4.7696595 10.234834 3.9326599 -3.559972 -11.1429205 4.498538 -4.747739 -8.178558 4.428061 -4.4208865 7.8990703 -1.4592185 3.7983072 24.561274 12.049679 -3.921763 11.298553 4.687432 11.446508 4.0638094 -9.90161 3.988427 -6.3768 -3.7209074 -3.054337 -9.775621 -4.439378 7.7161803 -3.2538776 -4.994728 3.9464905 4.4125986 -2.9969702 -2.5229692 5.412592 2.9335153 -6.9290013 5.7810802 -2.927428 -8.55972 -21.753893 23.343927 8.616321 9.861158 -5.185921 -12.005893 -4.853333 1.6949328 6.2821283 -2.4814253 4.6618347 -2.7510178 18.618038 -8.090606 -2.9004123 -9.281788 -0.17700963 0.16251221 4.548787 -2.3547575 9.522371 4.6371603 -3.8883142 -1.984988 8.5913925 -10.276996 -19.547184 -3.8380742 12.961873 6.379087 -0.2751422 -4.253877 6.163298 1.4982703 -10.781144 3.4586198 0.2253015 -3.317797 22.209064 -12.617414 -3.009075 3.2662222 11.629673 12.947845 15.210786 2.318572 -15.018948 -4.679047 13.405116 -25.268625 17.77013 13.183938 -18.407219 7.5527296 0.73589 4.7147665 -18.682823 11.491552 30.601664 11.545006 3.6646838 -8.070102 16.653164 19.856684 -12.913828 -2.2225358 0.16124123 7.048567 30.069847 -14.504617 -8.749068 11.6391735 -16.114426 5.0444307 18.342302 0.023048496 -24.481659 6.06456 -4.64016 12.366208 22.026854 7.6778545 16.053185 -13.306629 -18.78133 1.9485478 -7.8457093 -3.8524277 16.916954 -5.8060503 33.634396 11.1955805 -8.125061 -4.31648 7.3880067 11.606079 14.185128 -6.36063 1.8078921 1.1352342 14.852272 12.029853 -7.5611453 1.9840147 -5.7050223 -0.15743294 -17.368025 -4.7552357 6.907515 -6.7913394 -2.8929007 -3.5042381 2.0556114 1.5822825 8.785442 1.6590323 3.690412 6.373485 -6.979671 6.148537 4.6106787 -3.3985963 0.7387169 -1.5684029 6.1571307 -7.6481814 8.668326 11.992772 4.0357027 -1.825698 -7.1558475 0.060766056 4.5173345 9.81701 -1.0639075 5.1594687 -7.3746862 -3.8883817 0.70530057 7.194316 -2.2323556 7.4893064 4.3787017 -9.377242 2.1485255 -11.097307 -6.0399756 6.557339 -8.399942 -10.924615 1.2961853 -2.1230369 5.759436 -3.0399818 4.709184 12.787696 4.736107 -0.9999195 -6.821341 -0.025578784 6.376053 1.7705082 -11.321278 -6.5259743 -2.659464 -9.158721 -5.3660316 -1.1572127 10.033176 1.4597642 3.9776573 -6.9513993 -4.1820936 0.5340538 1.1077267 9.15374 0.77820814 6.0406127 2.1300137 6.336199 1.5675775 -18.465569 -3.6726024 -3.532089 -8.229668 -11.040397 -2.0494437 5.785557 -6.8203144 -2.9905353 3.6607 4.2458243 6.0296736 4.914858 4.3387985 -3.991942 -0.17050345 13.160656 23.782858 10.005994 4.6566677 0.7994153 9.735124 3.9174209 -8.522098 -10.865973 -6.468501 6.632582 16.059645 -12.262174 1.3798349 -5.1028743 17.548069 3.7332878 2.7984016 -2.4362326 23.03577 -4.6545906 7.56965 -15.236546 -0.16477764 -6.7157736 9.543845 8.690813	Malvin is an anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a biological pigment and a metabolite. It is an anthocyanin cation and a beta-D-glucoside. It derives from a malvidin.
6950480	0.81073064 0.60056454 0.5841973 -2.0262647 -1.9572401 -2.581167 -0.6883838 0.61798155 -1.2808299 0.95245504 1.905064 -2.8346615 0.38974681 -0.4069159 -1.0961529 -1.4091218 -1.1975365 -0.78764224 -1.3874853 0.51811504 -3.0987773 -2.1621609 -0.99905306 -2.2755845 -1.121341 0.25389376 0.6417803 1.9414923 -0.9592045 -2.007728 -0.14988665 -2.9946456 -1.2468148 1.7586719 2.2934787 0.70614713 -0.7855597 1.4062921 -0.19301958 2.7158568 -1.0482763 -0.87228286 0.1541465 -0.62905645 -1.6204865 -0.20373072 0.16122206 0.5001057 -0.3241527 2.0949662 2.7408924 0.018241748 0.7133676 1.792118 0.83472776 -0.13701558 0.96903706 -0.32133496 -1.0940421 -0.38012403 -0.49010083 -1.9884497 0.54237807 2.3999763 -0.27978912 1.0836433 1.7178831 0.4506547 0.40654624 0.031597555 -0.09966975 1.544726 -2.45703 -1.3160638 -1.5485115 -0.77115124 -1.4211203 0.57873994 -0.4561207 0.9957337 -1.0386816 -0.2784574 -1.0595471 1.4069151 1.0554922 -1.6548136 -0.34468174 0.85551405 1.6472855 0.2897703 -0.16230543 0.6812373 -0.9197755 0.20718001 -0.9576591 1.8112488 0.37400717 0.8748251 -1.0181121 -0.20381983 0.75035274 -0.8437989 -1.2532508 -0.48912647 -1.2561853 -0.27484712 -0.5430771 -0.5556384 -1.044827 1.1999947 -0.6632509 -1.7401581 -1.7658244 -0.19962403 0.97844315 -0.028992966 1.1740139 1.1371645 1.4916799 1.4695938 1.798858 -0.37811399 -0.94446933 -0.15179296 0.46462142 -1.747599 2.77036 2.476107 0.41805154 -0.26960334 3.3109689 -0.40135512 -2.5811007 1.5791694 1.385561 0.5227366 0.68405133 0.42443883 3.2346468 -0.08067654 -0.997736 -0.045674615 -1.2353721 1.2868146 1.863723 -2.681346 -0.15290885 0.74350095 -0.030430406 0.4026809 -1.2924834 -0.13631895 -3.037631 0.09312928 0.7471759 -1.238565 1.4988396 0.8415273 1.4586937 -0.48259246 -2.2293072 0.68875784 -0.22717601 -2.648911 0.13216761 -1.9929962 2.0750315 1.7133843 -2.2874713 0.5497843 -0.13982564 2.7245884 -0.26282042 1.2253985 -1.0025268 -1.1100167 1.9468753 2.7045279 -1.2809253 -3.7296252 1.7970865 0.53503895 -1.6155809 0.8546537 1.0553828 -0.54100025 -1.7621171 1.0388144 0.689905 2.2158704 1.3705485 3.0615966 0.0890624 -0.3889579 -0.5957 -0.62029755 1.5533844 0.97771454 0.023852468 -0.11621325 -1.2331651 -0.13185272 1.0138649 2.3719528 -1.0148411 -0.46753806 1.6371983 0.25945598 1.0631636 1.5621642 -0.62294257 -1.1871321 -0.07284639 -0.20192896 0.96353495 0.6747859 -1.2590296 -1.1396956 0.3353485 0.31346637 -0.43674296 0.36270905 -1.8179586 1.0165912 -3.3786604 0.15544784 -0.62290627 0.5674108 -1.8944288 0.97495687 0.46515164 1.3714931 -1.0473976 -1.3128425 2.0907037 -0.012583554 1.7009628 -0.9064195 -0.22166899 -0.11253534 -0.028951194 0.9624837 0.7024229 -0.29926175 0.70569205 -0.6708521 -0.07312337 0.42250407 -1.6454291 -0.4862674 1.5730146 0.8401094 -0.6499795 0.58736515 -0.5824969 -0.32325292 0.8995074 -0.46108824 0.19774023 -0.025457844 1.0666894 -0.5439605 -0.33375564 -0.30804485 0.5322692 1.4898787 0.35828924 0.30075225 1.9122171 -0.4510619 0.44554275 -1.4824057 1.2879785 1.5518575 1.5118929 -0.52858496 1.4808563 0.16402368 -0.121387094 -1.0873234 -1.7874986 0.42985907 -0.82698816 0.8828194 2.1952837 0.4224636 0.31666744 -0.6842828 0.98495245 0.22179055 3.8318892 1.2217803 1.4806151 -2.3733878 -1.067176 -2.6436799 -1.059233 -0.18039276 0.6628418 1.0904125	(S)-2-methylbutanoate is a branched-chain saturated fatty acid anion resulting from the deprotonation of the carboxy group of (S)-2-methylbutanoic acid. The major species at pH 7.3. It is a short-chain fatty acid anion, a branched-chain saturated fatty acid anion and a 2-methyl fatty acid anion. It is a conjugate base of a (S)-2-methylbutyric acid.
82050	0.2783168 0.36614072 0.015759353 -0.03540562 0.16196819 0.07298197 -0.3022906 -0.0145474225 -0.02140744 0.26656812 0.51861966 -0.277986 -0.21230704 0.4192492 0.29172882 -0.09870339 0.057565853 0.045479767 -0.18264835 0.106780484 0.08344565 -0.07306753 -0.21144643 0.25484988 0.07128325 0.023136087 -0.41430324 0.16937898 -0.094539255 -0.42289546 -0.012747945 -0.1620412 -0.1975898 -0.22971086 0.11632127 -0.26240394 -0.23086579 0.43313813 -0.1798173 -0.029027082 -0.35064664 -0.1078236 0.14093599 0.037893835 0.034673296 0.2078893 0.51292646 -0.3908474 -0.13190114 -0.40314454 0.32245165 -0.15674001 0.4699229 -0.019632906 0.21292388 0.03231314 -0.19512357 0.11474887 -0.24881393 -0.008304551 0.2471106 -0.2504121 -0.16995537 0.2945622 0.009712249 0.2018985 -0.024760276 0.011536062 -0.2827141 0.13750847 -0.070947975 -0.22207713 -0.13306364 -0.07990216 -0.036860824 -0.1097471 -0.23015454 0.091778874 0.3713179 0.118966036 0.14713939 0.096132256 -0.2748956 0.1677429 -0.34600243 -0.025136665 0.12957972 -0.021857023 0.49363095 0.12989855 -0.071460105 -0.22426572 -0.1604006 0.08507758 -0.3496697 0.23536853 0.19819796 0.099986404 0.03474449 0.114674896 0.073198095 -0.13816397 -0.31021503 0.1447205 -0.263406 -0.113407016 -0.107276864 -0.2097173 0.20844291 0.11171992 -0.42907947 0.1303032 0.00493069 0.06951034 0.35413942 0.19441772 -0.14224733 -0.17184374 -0.09320085 0.3289791 0.3628803 -0.11229954 -0.23432861 0.08550662 0.35009846 -0.35055977 0.4563237 0.04477241 0.1412367 0.3903925 -0.022446746 -0.20682879 -0.099073574 0.059226386 0.15330139 0.16926333 0.36724597 -0.2671332 0.114412665 0.08558558 -0.26852694 0.15670761 0.06241008 -0.20464021 0.17959923 0.18296257 0.018690512 0.22603351 -0.09497953 -0.041791327 0.2586292 -0.27329797 -0.41097933 -0.26576504 -0.017579943 0.07604347 0.05960098 0.0017819256 0.06722704 0.004996307 0.18315916 0.19597633 -0.50735587 -0.032155678 -0.097211376 -0.14119838 0.26229754 0.2612057 -0.09408082 0.0054063797 0.32830787 0.079118095 0.10166049 0.38542873 -0.034612864 0.161479 0.11732511 0.2494779 -0.05897999 -0.024281763 -0.2794284 0.22874556 -0.04489025 -0.54934394 -0.070236444 -0.08618931 -0.3342147 0.45603547 0.0037344098 -0.067024216 0.50813055 0.4687559 -0.040924467 0.1053949 -0.26771963 -0.2562536 0.26115915 0.06569837 -0.11859164 0.10130934 0.069222696 -0.62632465 0.45156413 0.35449517 0.25419652 0.03553392 0.08155188 0.19282338 0.34604 0.38134483 -0.19046432 -0.006883204 -0.009434454 0.18660383 -0.114278674 0.01717247 0.08211352 0.18387863 0.004335955 0.02612416 0.06477477 -0.40565243 -0.07267614 -0.32751524 -0.090131626 -0.46988028 0.19489832 -0.30482385 0.37826526 -0.037543193 0.51684505 0.29484585 0.09493505 0.3008103 -0.008872338 0.1299821 0.031454265 0.14293332 -0.055535138 0.084823325 0.18293875 -0.56461585 -0.35505462 -0.0042922497 -0.05754848 0.052921172 0.4326896 0.20985815 -0.15041521 -0.2227743 -0.057213765 0.39038002 0.30200446 -0.060443074 0.0018370897 0.10401403 0.10826498 -0.111660555 -0.037193164 -0.17668317 0.29537052 0.043239348 0.009977415 -0.108837426 0.085316986 -0.0845139 -0.3158907 0.022050016 0.26420593 0.17273445 0.17333981 -0.24488772 0.3533424 0.670619 0.391896 -0.2371296 0.2191206 -0.28875127 -0.22099252 -0.26969323 -0.067908496 -0.42120412 -0.35077986 0.054139078 0.32235986 -0.26281384 0.32210657 -0.29073676 -0.03365405 0.063489474 0.32751235 0.099075146 0.1968072 -0.29089785 0.28961268 -0.3006882 -0.40893483 0.06845253 0.32755277 -0.12310326	Lithium bromide is a lithium salt in which the counterion is bromide. The anhydrous salt forms cubic crystals similar to common salt. It is a bromide salt and a lithium salt.
5372065	-0.48931947 2.6123328 -0.27367294 -5.581012 0.519849 -5.674563 -5.031448 3.0717728 -4.245555 2.2421057 7.252984 -7.742516 2.33787 4.0134735 2.6292007 -2.53583 1.6824967 1.6318703 -9.010675 3.1741695 -3.7389495 -4.9026074 -3.169992 -7.849894 -2.4635346 1.7288529 1.2540008 10.197281 -3.007173 -4.1434245 2.2108517 -4.4252214 0.3700698 4.3208213 5.010638 5.2749505 -0.107803226 5.8166547 -1.780656 0.98002315 -2.55441 -2.039857 0.12070741 -3.3748848 -3.1153402 -2.9775746 4.3270364 -2.4890225 -0.7126629 5.2931643 6.5263553 1.0723859 4.2262554 4.036066 0.38019094 -1.5320104 -2.0511317 -0.5553159 -1.5919529 -2.6493733 -0.6025565 -4.630473 -0.5300215 6.987531 0.9528422 0.83716136 3.0119014 0.92057914 1.9392523 -1.6877689 1.430053 0.7097787 -3.613205 1.5020308 -2.2187927 -0.98999846 -5.910867 8.12133 5.7796626 4.8687043 -2.9454236 -1.4235256 0.7990361 4.467501 2.0163915 -2.8770995 0.1489243 -2.6068127 10.907359 -4.579482 -1.606923 -0.43950847 1.1170299 -0.5997652 -1.7571671 1.032297 -0.07235013 0.69085354 -2.431316 2.4241498 2.7734573 -3.1033626 -5.606095 -3.1597474 1.285223 3.2931252 -0.7149964 -3.1128635 2.5048048 4.6328735 -4.039652 -1.5944886 -7.0152044 -1.383532 4.5723596 -2.6500711 -0.5742314 3.315306 2.681086 7.5804267 5.072846 0.80488783 -1.3767391 0.9371586 5.6337705 -11.763453 6.5753684 9.349156 -2.166759 3.6373034 6.4916205 -2.6403162 -6.854237 2.914145 6.440638 0.84119666 0.17373587 -1.2411945 8.21289 4.1379623 -2.3737152 -0.50503963 0.40711594 4.3103294 5.9846997 -11.077988 -2.406773 3.5937748 -7.9257054 -0.7133491 1.9064671 -2.3344326 -8.357115 2.923204 -1.4765832 -0.35085735 3.1139345 2.478681 5.06469 -5.3640285 -5.8857956 1.4505829 -1.4197521 -5.998531 6.426843 -1.450925 6.300884 5.8617077 -2.843962 -1.7077013 -0.89114505 5.5250964 2.8161209 0.41823834 -1.2847973 -1.8488457 6.1960096 3.480795 -8.028206 -3.7718735 3.3857436 -0.025632575 -6.352718 0.039939985 4.9027977 2.4868987 -3.4410603 1.7659626 0.95176035 4.7997017 4.7488613 3.0155625 -0.17256206 -1.2855227 -1.2347742 0.15398398 5.097931 2.0750594 3.0317094 0.830266 -0.81799805 -2.8667634 1.81352 3.629136 -0.0780192 -3.0599122 0.6368521 -1.415991 2.9586296 0.8385653 -0.9727302 1.5452362 3.0487537 -5.2266173 3.0817826 1.1003625 -1.9757702 -0.47599953 -0.47076476 -1.0170059 2.2466543 -0.81700575 -7.0933857 -0.23622197 -8.415477 1.4364859 1.3769829 -0.5054128 -2.300249 1.2084088 1.6381269 4.2574077 -0.13672777 -3.431913 1.0389419 0.05704181 1.7940133 0.3578267 -2.575489 -1.9527627 -0.84440845 -3.038895 -1.9695926 -0.85012984 2.2003965 -0.24693242 1.2731653 0.13128991 -5.5438695 3.092434 5.2142687 4.440636 2.6112063 2.4973528 -3.7966812 -2.2040298 5.6520286 -3.713852 -2.3506358 -5.3074555 0.8276229 -5.043474 -3.4630544 1.0888627 -3.223349 1.9371074 0.69615734 0.5877266 3.6446095 1.2968676 -1.2592479 -4.5362077 0.29263997 4.834403 6.0863094 -0.53597444 0.9213134 3.614411 1.0262048 -1.5829661 -9.781218 -0.81839734 -4.243447 5.072063 6.189789 0.23695469 0.7750412 -0.9146415 6.6207414 1.8692654 4.110265 1.358931 5.073384 -2.8374171 1.6312064 -5.979351 1.1820209 -1.0196006 0.9446703 5.062078	Pipercallosidine is an enamide that is (2E)-N-isobutylhept-2-enamide which is substituted at position 7 by a 3,4-methylenedioxyphenyl group. A natural product found in Piper sarmentosum. It has a role as a metabolite, an apoptosis inducer and a plant metabolite. It is an alkaloid, a member of benzodioxoles, an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.
440235	-2.874715 2.6362062 0.5829727 0.27130997 0.5362598 -12.816609 1.3133211 0.3086315 6.2433915 3.1840863 1.9016243 -3.8941343 -4.500516 2.5404587 3.689492 -2.3521874 1.4793332 -5.073366 -13.465445 6.406014 -4.8571606 -9.110483 -5.6487927 -3.4692523 -3.6071794 0.01896365 1.5128192 4.0205345 -1.3819604 -3.6475363 0.13921951 -1.1071072 1.3981724 6.270749 7.079517 2.3164606 -3.4950078 6.2681847 1.2755308 -0.47362882 -4.934851 3.3499029 0.49992722 1.808122 -3.5315664 -0.13063681 1.3800651 2.1652644 -1.8180274 11.810759 4.0152016 -0.039181456 6.779784 3.0409298 7.066634 1.2879646 -3.6740444 5.989653 -1.9953879 -2.4935946 4.3064413 -3.5495744 1.1445638 2.4323957 -5.984851 1.2611066 3.6237376 1.9101536 0.5907881 -2.8619661 2.360155 1.0262368 -5.5584755 1.4822416 -0.7614802 -4.311963 -10.442903 6.8532257 1.9035251 3.191152 -4.146357 -5.076629 -3.6472828 2.7063007 2.4113305 -2.3176117 2.1820748 2.1335163 5.383636 -1.0291718 -1.0209765 -0.1694487 -1.292551 4.0828485 -1.1175131 -1.0249141 7.879242 -0.7030505 -0.5576181 -0.91080314 2.422035 0.2512041 -8.680986 0.46828473 4.2451515 1.1245326 -2.3387673 -0.6056814 1.6080137 3.1906517 -7.6813407 2.4436715 1.5615888 -1.5420704 6.8185954 -3.9276478 -0.9404703 4.329114 3.879957 6.6051555 5.44794 1.1511105 -6.3356028 -4.5878158 5.2190256 -8.802085 10.412891 3.799467 -5.8058934 5.310611 1.0535513 2.4649475 -6.787527 9.6907015 9.955983 1.220128 4.282896 -2.475995 9.265472 7.171452 -4.0521274 -0.4716233 1.1550374 1.8340018 13.132459 -4.194104 -5.0440164 9.048322 -5.569217 -0.107483044 5.079602 -0.08436042 -3.3422742 1.059535 0.9164249 2.6863785 9.451399 3.862428 10.593601 -1.900121 -9.479109 0.4258324 -6.669033 0.6842164 2.7199697 -2.23113 13.830675 4.1809506 -7.462915 -0.7242981 6.184168 6.7656927 5.5148997 -0.40210837 -1.8751227 0.97891736 9.803393 8.989895 -1.7813814 -1.3254514 -4.9809074 3.5411658 -5.8885603 0.7455602 1.4991126 0.35721266 1.0422459 -3.415743 2.2419634 -0.10929846 5.2465086 4.034356 3.4651656 3.9328377 0.58760434 1.9651136 3.1630356 1.5219404 0.48516935 0.4292878 -2.2738867 -3.8823256 4.441002 7.4323654 2.9235082 1.1277013 -0.14983225 0.2675689 0.5836787 4.908325 -0.13590768 -1.2317833 -3.7285755 -0.79974264 -1.2483861 4.7410917 -1.288505 -1.5448914 1.670034 -2.8926446 -2.2457798 0.7171137 -3.5463743 5.5653505 -2.074362 -5.68172 -4.734069 3.6169555 2.2275548 3.4529672 0.016513452 3.354014 0.6201815 1.3708556 -1.2869817 0.7666234 5.8716755 -0.32560426 -8.832346 -3.7848485 -1.3691753 -0.6540003 -0.7208682 -0.91971934 2.8856888 1.1223491 3.1972759 -4.8652015 -2.698818 -1.6313581 1.7082812 3.1308916 -2.1146605 3.2411203 0.8367079 3.7826228 0.49508077 -7.3347664 -2.8111248 1.3212037 -2.051039 -3.6781785 1.8062518 -0.38482872 0.54202807 -3.1465023 3.4891396 3.8785412 4.6317754 0.17359458 0.58921784 -0.91163313 1.0672312 3.1336582 8.798864 6.4311028 -1.0354158 -4.0483522 5.4094105 2.4074101 -2.292292 -1.3373687 1.1743103 2.4264832 7.1989894 -6.3914495 -0.56396097 -1.9165461 7.880237 2.521974 6.0705295 -5.826363 10.3773985 -1.9995406 1.1596758 -8.614752 -2.1288188 -1.6005158 6.1652684 3.0076425	N-acetyl-beta-D-glucosamine 6-sulfate is an amino monosaccharide that consists of N-acetyl-beta-D-glucosamine substituted at position 6 by a sulfo group. It is an amino monosaccharide and a glucosamine sulfate. It derives from a N-acetyl-D-glucosamine.
2266	-0.009245604 1.9620425 -0.7038947 -3.1629837 -0.46109897 -3.4419465 -0.19675812 3.1675334 -1.8614571 1.325975 0.8310926 -4.1794486 0.2034972 -1.550826 -0.97295696 -2.7876036 0.8480717 1.3942338 -4.6458516 1.1033839 -2.1752217 -2.69152 -0.58477545 -6.0944366 -0.83338886 2.9844844 0.9324799 3.4843397 -2.9134083 -3.7268782 -1.0792332 -2.1917362 1.3421865 4.398889 1.95533 3.5076447 -1.8010769 6.6036797 -0.024798566 4.9122133 -2.3749247 -1.5440617 0.19878048 -0.96713936 -5.9036937 0.4470157 -0.978616 1.6909602 -1.0541512 3.172148 2.8363006 1.7429509 2.499705 4.2384157 2.0664978 -1.7281141 0.4907979 -0.7177913 0.7532064 -1.7124166 0.08159882 -5.023183 1.2759961 5.303274 0.070504256 0.35700756 0.7234799 0.11554679 2.0983028 -0.6098162 1.488718 1.3238387 -2.5048683 1.777 -1.1961755 -1.671242 -1.440426 1.7807689 0.7402568 1.2733846 -2.7193656 -3.0458615 -0.4731101 3.218342 1.4653199 -0.98384386 -0.38006407 2.6142874 4.0161705 -2.2279515 0.1285037 3.1114511 2.302309 1.3119098 0.4135389 -0.3179394 0.76561236 -1.1419771 0.67917645 1.7310166 1.8278322 0.7806302 -3.2332222 -1.8002069 -3.7429333 2.0445511 -0.92472166 0.28984135 1.2432343 3.588044 -1.6595187 2.104203 -3.8432646 -1.0434928 -0.3505473 -0.82873315 0.83469105 2.3772793 1.2425756 4.56143 3.5933456 1.5519229 -3.421292 -1.0165578 1.0041882 -4.882656 3.3198776 4.4773664 -0.33750814 1.8851062 4.5625644 -2.1673143 -2.3464878 1.3323674 3.5133936 -0.6349864 1.4759653 1.3798835 8.633103 0.24751145 -2.753106 0.57464266 0.24535875 3.5072887 5.623525 -7.8610606 -3.4385276 4.5854597 -3.5867257 1.4728557 1.6161976 -0.9341765 -4.6606708 1.2241722 -1.5725381 1.745808 4.5817847 4.979128 7.192477 -0.6736777 -6.7910404 1.1092091 -2.2549362 -3.1722922 2.2772675 -1.5188832 4.9797335 4.203634 -2.8967423 2.8455434 1.7557238 2.907754 1.0448484 0.77548355 -0.9695773 -0.27198416 7.169012 3.235461 -5.0458655 -5.0483146 1.9707632 -1.249031 -3.7107537 1.6653955 4.240985 2.6575985 -2.5870843 0.38875687 1.7749327 4.136147 3.6467917 5.429091 -0.20805821 -1.0277729 -1.475209 0.97256035 2.3115034 3.6257663 2.61157 -0.5001491 -4.8484454 -0.09996425 1.5226979 3.3876061 -0.688281 -3.5288732 1.4099271 0.71608245 1.149938 1.3445612 -0.6728476 1.0618544 1.7946892 -4.4879513 3.2397234 -1.5294938 -4.8564887 -2.0810566 5.010288 -1.0608237 -1.581707 3.579303 -3.832123 3.8392076 -7.8956623 0.9002977 -1.7679639 2.7596319 -3.5585732 2.8637 0.2500042 0.74798524 -3.6835628 -2.3107114 -0.034695543 1.0104337 5.1695275 0.44870132 -2.6648228 0.03907168 -0.22211097 -0.9280421 -0.2180288 -0.10940087 1.4262458 -1.3904743 1.2537107 -0.8450809 -2.7327263 1.7641662 4.509455 -0.39255333 -2.203089 1.0059677 0.12532263 -1.1602807 4.283767 -3.1871815 -2.7929409 -2.8176107 0.8505259 -4.3619776 -0.24051626 -1.301279 0.76602244 0.3344158 1.306533 -3.4256506 2.973667 -2.659595 -3.0412045 -0.069638364 3.1013744 2.8319275 0.7645902 4.5085025 -2.747064 -2.0224998 0.36996782 -2.1434739 -3.7737634 0.5092237 0.8744024 -2.0811892 3.332075 0.21804988 0.5172576 -0.090004474 3.8730905 1.6043451 5.673488 -0.68789375 3.3436935 -0.5390917 0.5068224 -4.1325693 2.4646854 -0.6882153 4.358249 3.3298597	Nonanedioic acid is an alpha,omega-dicarboxylic acid that is heptane substituted at positions 1 and 7 by carboxy groups. It has a role as an antibacterial agent, an antineoplastic agent, a dermatologic drug and a plant metabolite. It is a conjugate acid of an azelaate(2-) and an azelaate.
71362816	-1.5497535 4.5258155 -4.2098694 1.389851 -2.7084124 -0.17943308 -1.1234566 0.9459957 2.5970142 -0.69032496 -0.7981939 -2.6706874 1.8992769 4.1572404 -0.82595426 -1.0807815 2.1738236 2.6157603 -5.8946414 0.62167114 -1.0492322 -2.8562682 -0.15446514 0.15661207 -2.943165 -0.54185766 -2.0867765 0.50442684 -1.3375676 -4.173367 -1.4481899 -1.6204159 2.8810437 5.815261 3.1070213 2.5592303 -1.2007372 0.19312923 -1.1798803 -0.45327127 1.8055872 0.9155973 -0.07997578 -4.0793147 -3.548193 -0.92098004 0.8166819 2.9143033 -1.2793949 -1.099889 3.5188577 -1.6116385 0.9636186 3.471462 -2.5729034 -0.4895518 0.78733903 -3.3559616 -1.0717835 -0.6874642 0.5078828 0.76021457 -0.3756295 2.0216126 -3.9032602 -0.2111132 1.715526 6.1146965 -1.3661268 0.46008927 -1.0537843 2.047549 -2.4968832 -3.8923388 0.8451526 -2.1060028 -0.8753646 3.1772027 4.270253 6.875266 2.050112 -3.206424 1.8861574 5.2623425 -1.1762443 0.21234198 2.0901334 0.42124042 2.472109 -2.71726 -2.2023833 -0.34022766 -0.74456245 0.50407714 -2.128202 4.014621 1.293941 -0.3749383 -2.4641547 -0.9039732 -2.3533728 -2.6177328 -3.131219 -0.66686815 4.565788 -1.2214992 4.308348 -2.316014 -2.385181 3.3468816 -1.2053037 -2.6726706 -2.6417656 -1.3131357 4.9154468 0.99719554 2.2384262 -2.7753217 2.3893719 3.3424058 1.4474899 -2.616123 -8.3301525 -2.3817003 4.877214 -3.4719605 6.53267 0.6635232 2.9209228 4.394135 3.5597618 -2.3223252 -3.4782863 0.7766057 7.9114194 0.6520276 2.4437165 0.41143927 2.931473 5.842762 0.4119368 -1.8236877 -1.253697 2.6958196 3.860023 1.3206569 -3.4948835 4.0455246 -2.0952835 -1.0331726 1.7058312 1.6761875 -10.413123 -0.044593513 -0.27904704 -2.7143595 6.1146674 0.99070346 0.19826587 -4.9110017 1.5007778 0.6562558 -6.2054048 1.0277821 1.4771659 -4.0875316 5.8148966 2.244223 -2.8743987 -3.401083 -1.9396571 0.15837067 3.6045284 -2.7148316 1.0565205 -2.7058043 1.7054377 2.2246902 1.6448317 3.8342712 -0.42463374 -2.813798 -1.3599064 -2.3130379 3.4123607 -3.1330438 -2.71043 5.562262 2.9997916 -1.24403 6.483264 3.3475811 -0.08143057 -2.4936244 -1.8333454 0.81760544 4.3418016 -1.7477275 -0.69889385 -0.7224791 -1.2486302 -4.319673 2.121108 4.2189107 0.0039726333 2.487907 2.9467003 -4.56401 3.1013052 1.3562093 2.2220006 5.3547697 3.4792252 1.1539739 5.6089673 0.16274157 -0.14368713 2.943596 -1.2887893 0.8586877 3.0097344 -9.320939 -2.1262662 -1.4738586 -6.2247934 -3.5247724 1.6722438 -4.0049233 0.6008293 -3.321167 0.015734099 3.9331732 1.4993725 -0.82837945 -0.16178006 -0.27806237 2.9861016 0.5832203 3.27988 -1.9335897 1.8186439 -4.6881747 -4.1095877 1.481101 -1.1118727 -4.4721704 2.8052995 1.5848675 -0.4313557 -0.5066087 6.0752273 0.8659014 -1.2966489 0.8451688 -1.4156276 3.0394664 2.3426943 -3.7366495 1.2635477 -3.006494 -0.7825543 -2.1906874 -5.638864 2.557332 -2.9498255 -1.6059349 0.8467144 0.65380555 1.6258607 0.7887877 2.1902468 0.5317486 -0.9778178 4.60067 2.9580011 -1.5430117 3.5399225 2.2202435 -1.348223 -3.9880426 -3.1831152 -3.845786 -2.077008 2.7509155 3.9401248 -3.1371696 -3.0152152 2.4540427 2.6800275 -1.2329702 0.8960597 -1.6659689 5.9090385 -1.3510898 0.5993611 -3.0602973 3.0282276 -1.4609137 0.100503325 1.7333235	Spiroiminodihydantoin is an azaspiro compound that is 1,3,6,8-tetraazaspiro[4.4]non-6-ene which is substituted by oxo groups at positions 2, 4, and 9. Both enantiomers are highly mutagenic products resulting from the oxidation of guanine and 8-oxo-7,8-dihydroguanine in DNA by reactive oxygen species. It has a role as a mutagen. It derives from a hydantoin.
10052850	2.2431948 7.8408723 0.095458746 -12.076891 -3.3328836 -11.61409 -4.3578873 5.87106 -9.274023 8.586701 9.609408 -12.698251 4.593566 -1.465699 0.5916041 -6.216695 3.07911 0.006844841 -18.021904 5.2331424 -8.517386 -11.324288 -2.0337434 -14.587164 -7.9713387 2.0490375 7.60266 19.325201 -7.204434 -11.114769 0.45692712 -7.4075146 -6.1494236 8.045329 13.412056 8.708207 -3.212325 9.994613 -0.83900523 9.349351 -1.5685 -2.4968026 -2.267054 -3.860814 -12.993906 0.6235873 -0.75682455 2.6144824 -2.5251346 9.139513 10.59244 4.2496934 5.707002 5.3133535 4.704695 -3.8569868 2.0292087 2.790926 1.3997718 -7.5475225 1.4572828 -10.5866 5.1115546 12.900515 -3.6142044 4.8556166 8.429977 2.3143694 6.1897397 -3.19023 4.882303 7.1770797 -14.53392 3.0519855 -5.7086067 -0.5546323 -9.970988 7.3866305 5.496501 9.982135 -11.864772 -1.8801135 -3.9274426 11.457895 7.163625 -7.991394 -1.3674906 1.2116358 15.500699 -2.9875355 -1.3422416 3.802859 3.815795 5.5425825 -3.3562937 3.6089754 1.1375201 -1.7886691 -2.8230805 1.7917633 7.831024 -0.8282337 -8.021751 -6.7195864 -5.5814157 0.4979452 -6.0989738 -0.16922888 0.67822313 8.796757 -7.093697 -3.4611797 -15.845395 -0.47300693 1.1226809 -1.3635223 -2.5874562 9.744431 4.4068913 11.548115 9.918448 -0.32006478 0.28286716 0.13389924 3.5179546 -16.495365 16.068817 16.671038 -5.704849 6.437804 13.807699 -4.4557953 -12.172246 9.217146 9.192354 -6.4420943 -3.221669 2.02827 22.614096 3.8485637 -6.2289624 -2.0558774 -3.0748787 7.96127 12.283673 -23.242554 -2.8114424 9.743887 -9.485549 0.311797 -1.8129544 -1.8723456 -13.965429 6.6471815 2.8505342 -0.78261614 7.1609726 12.529944 16.543648 -6.2433476 -15.143718 4.7154746 -0.53199786 -11.6161585 5.061829 -4.3403025 10.832636 12.225745 -6.6688375 3.826128 -1.7473247 12.913304 1.871063 5.3877435 -3.9185474 -1.2362432 16.39531 9.129106 -10.940854 -14.522371 5.3672357 -1.459042 -10.292793 0.12977439 9.097102 4.5914464 -10.631642 3.019122 5.029342 9.062161 9.445201 17.66595 3.208609 -4.450865 0.4999006 2.420997 9.824081 3.3828604 6.1755877 1.908615 -5.133561 -0.20409396 4.986325 6.2039156 -0.18767127 -5.8830137 4.853582 -2.5312893 7.7821603 2.8195977 -0.20532356 0.85823864 3.7126126 -5.7646008 2.5067346 -1.7046691 -2.8868897 -4.8344545 9.849513 -1.4769944 -1.2331831 12.911991 -7.9044423 6.942284 -19.591347 7.095471 -7.6968656 5.8799434 -7.4516053 8.368897 4.7676563 6.015248 -6.2038736 -8.7538395 8.040557 0.35206127 9.145505 -4.544569 -6.7989645 -8.025145 -1.1556866 5.149538 3.6335273 -5.980546 3.7340431 2.6795697 -5.2574763 -0.97490317 -6.4787216 5.602665 10.809063 3.5860693 -1.1827624 3.108431 -1.6990418 -2.470465 11.587127 -4.6412106 -2.5898829 -1.4149109 3.1552887 -11.322201 -1.480973 -4.422943 4.4627132 7.38254 8.0724325 1.022458 8.643742 -5.0104136 -5.609197 -3.0331776 2.8674645 4.9361506 6.0528364 6.5038614 -2.021768 -0.81526864 2.8590364 -4.6934857 -12.08755 7.0883107 -2.632257 2.7986455 7.9982605 2.9110603 0.40836787 -2.1506827 6.7939453 1.0622796 12.0351515 1.1730933 6.4337497 -6.2261767 -1.038972 -14.187864 1.6198432 4.082372 4.675309 6.7190886	Kalimantacin C is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, a monocarboxylic acid and a monocarboxylic acid amide.
49852308	5.5310974 12.166172 0.71610177 0.8846577 2.5921562 -13.588975 1.3410228 9.906292 8.574712 3.3729768 7.625323 -5.464543 -2.8285332 10.056147 0.9518793 -4.0706844 2.5705009 1.4227871 -16.464542 8.931245 -10.004754 -9.805994 -10.39651 -3.3369188 -8.82545 0.78943396 -1.9313062 8.11269 -3.7761161 -7.104819 -2.758137 -1.1439955 2.828794 5.6152105 11.363056 2.8250542 3.345552 6.3842926 -3.1928763 -2.2449086 -6.5619936 4.5707912 -0.29602408 -5.2476254 -7.547101 2.3494709 5.3539424 -0.36635804 -1.1604456 -1.1852303 13.295813 -4.4623446 5.974782 4.8009267 8.555347 -4.93456 -3.2003396 -4.2234163 -9.185747 -3.3787973 3.4873571 -2.1217313 3.1856565 6.465015 -1.7910688 0.96870214 2.4617739 2.3508565 5.810687 -3.1517072 2.4429111 4.794237 -10.227177 4.13681 -0.17373914 -1.1740569 -11.8772745 6.4891834 3.393815 3.0719187 -2.3199806 -8.77127 0.24352574 0.035028547 -3.4720328 -1.6827722 10.379138 5.113131 7.735346 -4.653745 -1.7346963 -1.2139053 3.0714025 0.42953786 -7.6158104 1.9247261 9.617795 -2.7967885 4.016369 -1.310982 4.7004485 4.011592 -10.210531 -2.2333007 1.6360888 -1.7552702 2.1538448 -4.4527597 3.2888398 11.039316 -9.194903 -4.4557314 -1.537472 0.0364305 12.450896 0.66670656 -1.1171415 -4.241875 8.57819 3.8370242 10.46752 -1.5707222 -17.716885 -1.3346658 6.991883 -13.104849 14.230855 9.216822 0.9486749 10.71552 4.5136547 2.336967 -12.1016 8.977952 16.11294 1.9561833 11.326151 1.052303 10.38647 10.180924 2.3869958 -2.2612126 0.07381752 6.23775 15.965416 -5.7279067 -0.5656452 16.173841 -8.668644 1.2266212 9.41305 3.729424 -16.592058 -3.6308932 0.112187296 4.6451845 11.53851 10.333969 8.535257 -4.564572 -5.996623 1.373157 -15.6166725 -2.4229853 3.0116315 -8.452744 16.32028 4.1740913 -11.583995 -2.8412905 6.171121 6.475443 7.232952 -5.2020106 -1.7173088 -4.2787476 13.350107 4.9335914 7.7953773 3.609409 -3.4448333 1.8701411 -5.530618 -1.9979662 3.1039994 -3.245626 0.813977 -2.785319 1.5919808 -3.949303 7.2712393 7.5342503 3.2038186 -0.86674744 -5.766958 4.8147755 4.2850323 -3.7391512 -6.521776 0.34719574 -6.7660093 -6.5730486 6.572284 9.714008 7.6549096 5.3294487 0.5570395 -2.8752334 6.9567857 8.546201 2.5509868 -0.3419952 -3.7546177 3.3868997 -3.1333022 2.8849945 0.44426587 3.6382282 6.6687512 -2.0735822 -4.322694 -8.260072 -4.039777 2.4468033 -5.3412075 -8.713625 -3.8664987 -2.8864803 0.6649619 -4.0100794 0.4405213 6.4420466 1.4654939 1.6072012 -3.070269 -2.7802753 9.004836 -3.571091 -2.969932 -4.2453194 3.3445578 -4.187778 -3.5609803 -3.7616498 7.321777 -1.5936363 2.119381 -1.3798774 0.26101947 -1.4899291 5.7543154 3.850545 2.6386433 0.7128283 1.0480098 6.900945 -0.57944226 -10.643545 -3.790581 0.17139687 -1.3505981 -1.552586 -1.8839577 -0.82331455 1.9666935 -4.6803737 0.5479924 0.023137636 2.4860446 -1.9797386 1.9246348 4.041063 6.0537944 -4.824367 12.167664 6.4731545 3.1850371 -9.566757 -0.117663056 3.2524285 4.0144815 -8.848157 -7.7303867 0.35446754 5.5258956 -8.896551 -1.3227746 -6.2228603 3.7586417 -0.6340314 2.9335299 -2.6740656 10.171354 -5.5440383 2.4324605 -6.0105057 -6.0434313 2.3948848 3.2460382 6.0359626	DUTP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of 2'-deoxyuridine 5'-triphosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dUTP. It is a conjugate acid of a dUTP(4-).
53262295	6.7615414 6.0939307 -1.3466282 -5.3535547 -0.04701929 0.20535329 -6.186003 2.8172705 -4.7024136 2.7672863 7.014378 -5.058317 1.5129645 5.214123 0.78072333 -2.0401087 5.7856755 0.47582048 -4.2410445 3.4893568 -2.7614229 -1.2596085 -3.8961153 -3.8679626 -0.14767861 0.1799446 0.5858762 6.883142 -2.6895695 -5.3059845 2.1979687 -0.054730684 0.30847788 4.844446 3.533809 1.7411082 1.4058363 3.922853 -0.38818806 0.522144 -3.0555627 0.63073575 5.778018 -3.3603883 -1.3095127 -0.3546462 4.7051053 -2.7869394 -0.29030612 3.1383412 5.3081703 -1.2369696 1.566171 2.7134552 -0.4252941 0.1843739 1.0191311 -1.0780543 -3.2990432 0.35962248 1.7616487 -2.1525753 0.04241527 4.059444 -0.6448211 2.71785 -1.7933016 0.5215855 0.2593261 1.1199547 -0.19961752 1.5363224 -3.5725052 -2.0531178 -0.1435358 -1.5753139 -2.114796 5.0160193 5.611119 5.0783563 -2.2834134 -2.155507 -0.3393939 5.964799 0.112353116 -4.1755795 1.5045938 -2.7002316 9.216223 -3.0562086 -0.00047854707 -1.0132259 -1.950031 3.2143853 -0.6136435 5.068573 -0.4943828 0.6811358 -2.517128 1.4235245 -0.29447508 -6.340849 -6.1222963 -0.35726568 1.4978158 1.7089897 -2.180667 -5.638943 -0.3392871 4.621214 -3.97941 -0.71941537 -0.8994298 0.09411742 4.977499 -3.981225 2.019203 1.5828034 1.9138608 4.994984 1.8203957 0.4226894 -2.6420069 -1.5431824 6.4738035 -8.038272 7.59754 2.1118395 2.0307717 4.7839494 5.221729 1.5546594 -8.644235 4.4867535 5.256484 1.3767792 2.4334242 0.6278558 4.5772715 5.98074 -1.7382385 -0.88460577 -0.85941255 2.2443817 4.856818 -6.0637655 -3.22769 6.1311026 -4.5964823 2.4621856 0.5676669 -0.93754625 -7.045202 0.8979663 -0.95294714 -2.748238 2.3443732 2.2464197 2.8599272 -4.332296 -3.2533817 -0.61311215 -7.8393445 -3.9887478 1.33048 -3.736387 6.534921 5.664226 -2.4690676 -0.5928635 -1.6084646 1.6602681 3.299783 -0.2723729 -0.38290015 -2.088741 2.5744915 5.2156515 -5.6943026 -1.9332159 4.1991644 2.5526454 -3.1339755 0.9910266 3.48219 0.3426633 -3.6660135 1.9819257 -2.181327 3.0564332 5.524382 3.4793482 0.68167377 -2.6815057 -4.2473545 -1.8911809 0.7781071 -0.9679837 1.240403 1.1270914 1.9506836 -5.3196406 1.999415 3.8868775 -0.2695653 2.0005174 0.92235565 0.6093192 1.5861615 6.543636 -2.1698623 2.9333375 1.3747718 0.49377966 3.8508263 0.66542524 -2.5892882 -1.7230916 -0.24335837 -0.72556144 3.9672735 -3.1079307 -5.326998 -2.4072385 -5.046501 -1.4468521 2.469372 -2.9837365 -0.68764037 -0.32718244 -0.024236554 3.7708497 0.9193385 -2.300839 0.44009542 2.6714306 -0.15288566 1.9276469 -0.07258997 -1.3432981 1.733958 -4.0748563 -2.998576 0.37574276 -3.873656 -2.4683528 3.8660185 2.066802 -5.11652 2.3512306 2.3094406 5.2628393 4.8782387 -0.56833 -1.3021986 1.3404064 4.004732 -3.8097126 0.66994226 -6.11115 -1.7511526 0.9712815 -4.693498 0.7364071 -4.524164 -0.7873896 -1.5290043 -1.482956 3.8345668 3.5460367 1.0678517 -2.1748686 0.6774677 5.439694 6.1557627 -6.790184 -0.44803664 2.2418244 -1.091178 -2.0444593 -7.218959 -5.4765825 -4.8278575 3.5536692 3.437878 -3.5484703 1.0599699 -1.9352479 4.275761 0.7901108 3.459056 0.70802724 7.309169 -2.981402 -0.35444158 -7.6292124 0.26377675 -0.5608791 -1.4821674 3.6405268	(S)-ropivacaine hydrochloride (anhydrous) is the anhydrous form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine.
11246488	-4.6705265 4.0313087 -1.5987339 -3.0510464 1.8100988 -6.8417025 -8.327936 2.589745 -2.3975344 3.169841 7.1977143 -8.245071 0.3844537 11.947641 7.828171 -0.35180864 3.2260287 0.36749232 -12.67956 5.9492483 -5.837413 -1.0305356 -0.140802 -6.426805 -1.8636638 0.22067201 -2.7587752 8.875575 -0.61428094 -3.5370603 2.0568502 -0.057220586 4.8209567 4.47207 0.8893475 3.8673005 1.3228481 4.045564 2.2939286 -3.4624143 -1.850355 2.6560712 -3.137335 -6.057308 1.2039766 -5.8838263 8.183815 -5.712186 1.7527986 5.5294104 5.938381 -2.561211 4.830494 4.8135433 0.029668026 -0.90231067 -2.895709 -3.4573941 -5.926125 -2.6687145 -2.9477189 0.57818663 -1.504899 1.8738496 -0.62158066 -2.1339097 0.11639343 -0.4663539 -0.9234441 4.5283446 0.6829381 0.7440211 -2.6634066 1.6935643 -3.315093 0.5865412 -5.8258133 7.803188 8.681348 7.433084 0.832697 -3.9311094 0.3034982 1.0738912 -0.6801578 -0.87776726 -0.5102033 -4.130545 9.817117 -3.2191818 -3.168332 -7.465564 0.5233314 -0.5544707 3.3616168 2.7952325 1.2088382 -0.97660697 -3.2365294 0.54661465 -2.218035 -5.2792273 -5.933372 -2.9682274 3.0517392 1.2640619 1.4479731 -6.728551 2.6404884 4.1236105 -5.7451515 -2.7875056 -5.8286247 -2.5861604 8.321663 -4.2503285 3.4247677 2.5137768 3.3774211 6.076774 5.2578897 -2.67552 -6.687813 -0.58419883 10.566782 -7.3436565 9.188992 5.005495 -3.5241988 3.1805634 4.644095 -0.1288874 -9.676771 2.8058436 9.2630825 4.6508923 -2.6863413 -6.343225 3.469296 7.7978134 -3.9993117 -2.3581097 -0.91472054 4.941347 8.436784 -7.521459 -2.679618 2.09598 -9.021683 2.2859578 8.696387 -3.9671907 -14.4426775 2.6229804 -1.8490118 0.4112574 5.562484 -0.21283454 2.1316862 -7.8935614 -1.563172 -1.3051071 -5.962585 -2.4552622 7.70194 -5.0218062 8.280295 5.0815167 -1.6004394 -3.2205844 0.5310788 -2.7612288 7.827441 -4.2982593 6.8547654 -4.1133904 2.1704562 -0.04605271 -5.0133033 0.98149204 6.6900687 -0.5465185 -2.1813676 -3.25878 7.2897058 -1.421641 -7.0857525 3.832651 -1.6254295 0.4287083 8.144614 -4.4343243 -1.072669 -2.7002444 -5.791491 -2.1961195 0.19665638 -3.9068856 -0.046265423 -2.7543402 5.136187 -7.5930114 4.716794 2.7304237 0.006644275 2.117233 -2.166362 -1.9760077 6.543838 4.0978694 -4.115539 9.665053 2.8966413 4.1420126 6.4444227 3.2091522 -0.71048075 6.5312843 -1.4280049 -1.9221673 5.80377 -12.698782 -7.167225 -2.1774788 -7.1762633 -0.61367524 9.336785 -5.097372 2.7584953 -5.624994 0.23789605 10.186515 1.340516 -4.3716083 -1.4920733 2.0980713 -1.6937498 1.3016925 2.4064813 -0.4505826 2.5482302 -6.669832 -3.2188835 -0.4299175 0.72759265 -0.5693506 4.574579 -0.74993914 -3.625748 1.5952003 1.2120478 5.451909 10.11837 -0.45822927 -6.092887 0.27962443 2.1922514 -7.302922 2.004178 -6.825631 -3.2809088 -3.362818 -4.967851 5.82851 -7.7656403 0.37342036 -4.365863 2.2196026 -0.0946699 4.8678017 2.6326156 -3.0818117 2.9881735 9.259885 13.835311 -6.778896 4.7732296 5.1780863 2.1084042 -0.87433165 -8.503002 -8.080079 -6.683682 6.248276 5.343778 -4.638654 5.2927933 -2.7323997 3.9843748 -4.1080766 1.802319 1.8565136 7.4660535 -5.3828554 2.8369656 -3.859115 0.07845551 1.6855414 1.0276779 4.0205073	PD-153035 hydrochloride is a hydrochloride obtained by combining PD-153035 with one equivalent of hydrochloric acid. It has a role as an epidermal growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a PD-153035(1+).
22298950	1.9763765 2.5242462 1.282286 -4.832923 0.27472842 -4.4650407 -1.2635915 4.2543826 -3.7104113 2.5267987 3.7311122 -6.523482 0.8039661 -2.541864 -2.1842527 -3.1698883 -2.3458319 2.6254127 -5.849307 -0.24441811 -5.471527 -4.340142 -0.65580857 -9.068682 -1.8832006 5.185271 1.2729032 4.6984344 -3.776739 -4.0395727 0.061280504 -4.542334 -0.5964571 3.81833 4.2951913 3.853439 -3.296059 8.433751 -1.8018267 6.8435173 -2.2519486 -6.180191 0.01941423 -1.0884799 -6.1502028 0.5314371 -1.7679474 2.0133429 -1.0884703 4.4667 5.5054507 2.5146608 3.6385317 4.3663507 3.5763059 -3.9444633 2.1368015 -1.1344135 0.09767577 -1.4034408 -1.4257436 -6.8833756 1.3161932 7.5311847 3.736812 1.1671212 0.30914164 -1.2403935 1.6173141 -1.4283987 0.4724067 -0.6036011 -3.6359687 3.0090864 -2.4481766 0.0008596033 -0.72013646 2.720503 0.41561168 0.94833905 -4.929537 -2.292713 0.17010659 3.8358436 1.760805 -1.4592297 2.2102442 3.0958257 7.025539 -2.414994 1.6461855 3.8654594 2.3335547 -0.6811305 0.071015954 0.50147104 0.8514144 -0.47157717 2.026417 4.6310363 3.9427078 2.9298398 -3.768861 -1.6343725 -5.3781943 2.856944 0.24869916 1.5362169 1.7861001 5.635866 -3.3290045 2.52613 -4.840122 -0.51896465 1.7675633 -1.0990857 0.0031826496 2.3001626 4.759724 6.045572 7.7737217 2.2277215 -5.238127 -1.0804996 1.7397859 -8.315214 4.768683 7.7818136 0.8346753 2.7984276 8.211705 -3.768482 -3.5949845 2.9005876 4.7769313 -0.92073184 2.9090853 1.2906665 9.504885 -1.2934916 -4.3276196 0.7479245 0.16896513 4.442983 7.666098 -9.620845 -2.5960972 6.15214 -3.8154588 1.3521692 1.3374685 0.14396602 -5.202526 1.4117159 -2.453192 1.9330825 5.024512 6.0974116 8.344148 0.32188034 -6.640152 2.036132 -3.298086 -5.5999727 4.670502 -0.5062805 4.491354 5.362615 -3.5781898 4.7017703 2.0842333 7.00298 -0.9910557 0.5781773 -1.4885293 -0.98322594 8.994372 4.506206 -7.677614 -10.206261 2.1234546 0.83306897 -4.104152 1.5828518 4.6831303 2.1718252 -2.1743462 0.69289243 4.0380163 6.452301 2.4384654 9.110061 -1.9729182 -0.67801714 -1.4023205 1.2556846 0.6248065 4.5731354 2.669296 0.09799671 -4.862791 -0.39441207 2.4526384 2.7432969 0.8949131 -4.9598727 0.94182944 0.65783364 1.0081224 1.4665302 -2.229886 -1.248606 2.9059258 -4.9314356 0.8005444 -0.39796028 -5.9326653 -1.8449088 5.019929 -2.3745775 -2.2082782 3.6941237 -3.506074 3.269438 -12.171824 0.77767205 -3.0057783 0.27006483 -4.9472213 4.972936 -0.13774534 2.0527146 -3.722907 -2.8753812 1.4856714 -0.48730338 7.0373263 -0.23998807 -2.4915023 0.8635376 -0.009250086 -1.7865255 1.9469391 -1.4946666 3.3110905 1.553493 1.4889743 -1.0320623 -3.231759 4.250465 4.3839154 0.14128816 -1.2409878 2.8810995 -0.072090596 -1.8961531 4.212379 -5.244068 -3.521632 -2.3466537 1.4723226 -3.7511418 -0.37501207 -2.8947747 3.0429265 0.8934115 0.7846798 -3.9409142 5.997888 -2.4350085 -2.547316 -2.4444232 1.1868339 2.7043908 1.8010497 5.9445934 -1.6339663 -2.6588075 3.6081064 -2.914826 -3.8235176 -1.124312 -2.7679133 -1.2889926 6.5936036 2.1140344 0.9586128 -0.53669846 4.2111397 3.440962 6.9280024 1.9658046 4.5830393 -1.5544086 1.2353057 -5.924146 2.711634 -0.49132663 3.9561715 3.199144	(2S)-2-hydroxytetradecanoate is a (2S)-2-hydroxy fatty acid anion that is the conjugate base of (2S)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a (2S)-2-hydroxy monocarboxylic acid anion and a 2-hydroxymyristate. It is a conjugate base of a (2S)-2-hydroxytetradecanoic acid. It is an enantiomer of a (2R)-2-hydroxytetradecanoate.
25245840	3.6432178 6.5941253 1.7197706 -5.2516675 -2.292949 -4.4653687 -5.5863295 0.6698576 -9.355513 6.857214 11.675066 -5.060894 4.045107 1.1929145 1.1487124 -3.8871636 4.246851 5.2551327 -9.208944 2.0027678 -1.1795785 -1.1864558 0.44224262 -7.610641 -4.4386806 5.0859904 1.9821849 9.718995 -3.6506786 -5.6607704 -0.72360444 -6.236283 -3.396674 3.9260743 11.741065 6.057449 -0.02786301 8.344556 -0.027513832 6.155698 1.4848019 -8.662407 -1.4018672 -1.194969 -7.235055 3.0717037 -0.15691954 1.2376343 -3.0514903 3.3767524 8.097229 4.938475 6.993731 5.9593806 2.5179935 -4.60229 -1.0879486 0.15983808 -0.11670123 -3.4613993 0.7251265 -7.937195 -1.4499714 10.054531 2.9977038 0.8928039 2.141429 -0.46224463 4.6283755 -9.372182 4.1540136 -1.7253966 -3.618642 0.33048353 -1.4855895 2.7802963 -2.4326105 6.6370397 3.5069988 1.6991872 -2.836154 0.13163328 2.0358834 9.147777 2.144678 -0.27019933 -2.0152054 0.046164088 8.00032 -7.2683425 1.7452364 3.5501869 6.9548144 -2.6014616 -2.8091207 -0.5542499 -0.5848823 1.2221806 1.4496605 3.3693392 3.8299608 0.46653962 -4.725278 -0.9254061 -7.7551885 5.2099934 -0.36543334 0.11148997 4.324111 6.3207235 -4.200358 1.2109842 -10.071889 -4.449973 -0.769779 2.4086545 -6.083103 6.161945 5.7714787 7.4863477 12.840011 -0.5526857 3.3359165 0.5982686 8.131474 -16.232626 7.968162 11.796558 -4.054976 9.171058 8.707925 -7.5395923 -4.0278387 1.9037731 6.80604 -3.2800782 3.9612296 -0.43555474 10.359291 3.7016978 -2.2767577 0.05491437 2.8290262 4.4871097 7.5183773 -12.898996 -2.905062 8.556837 -6.3269124 -1.0700114 -1.2441564 -1.7855246 -9.41033 1.3869171 -2.1700647 1.1005518 0.1402514 7.133405 12.022906 -2.7604315 -9.864828 5.6660986 -1.1255808 -4.7065134 8.577901 0.20105137 1.0733874 9.192915 -3.3029826 5.195434 0.036021505 5.8858886 -0.40723744 3.7296114 0.3300604 1.8461261 9.721355 2.4215543 -5.007385 -4.46754 1.1176151 3.0137775 -3.4942098 0.10566964 6.446241 1.1940923 -4.085521 -0.86534226 3.6371055 6.5956984 1.9370502 9.630241 0.6145333 -1.1725446 1.3806082 5.1434345 5.7007923 3.856388 5.0901647 2.1273475 -0.6808406 1.692447 2.1795933 0.5125741 2.8413515 -4.8713837 1.0469756 -4.249986 2.7161837 -2.0733213 -4.021557 2.3888443 6.672578 -8.336754 4.251904 -3.894165 0.688313 -7.2259254 4.6894226 -3.3329098 -3.2377632 8.41313 -5.845402 3.3720212 -14.442269 4.2961516 -6.4370275 -2.0125802 -4.953263 4.1119614 4.3651385 1.3114042 -1.148495 -5.1579328 3.214875 0.6483712 9.37764 -3.1757765 -6.6124597 -4.9604764 -1.6737225 -1.2316997 1.349448 -2.2512836 -0.2333768 3.8341334 -1.6438622 1.3343265 -3.78036 10.812269 8.388822 1.7163578 -1.5792226 1.8082273 4.054912 -4.7428055 8.992822 -1.9717706 -8.063197 -6.0132937 4.820488 -4.265998 -3.6289048 -3.7039661 1.662543 2.172813 5.5559955 -3.8280718 7.9802475 -2.2357762 -5.1475906 -1.5790397 1.272704 3.131012 -2.3108635 10.857636 0.40970188 2.0451307 6.3217316 -4.6033015 -6.469652 5.8369226 -3.2853367 1.4248881 6.611652 7.303245 1.587692 -4.6884413 5.803068 6.5140276 5.207786 2.1032891 4.3430247 -1.1536661 3.660489 -1.0320296 1.9825538 1.1872563 1.1944214 1.4780146	(6Z,9Z,12Z,15Z)-octadecatetraenoate is a polyunsaturated fatty acid anion that is the conjugate base of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an all-cis-octadeca-6,9,12,15-tetraenoic acid.
65858	-1.921134 2.9828074 -2.3372774 -2.6267605 -0.06706166 -5.6932797 -4.9956107 1.5380579 -3.3208754 1.4494594 5.4985204 -7.4616165 -0.116674244 6.840848 4.556151 -2.7864408 0.5316227 -0.08634542 -8.082088 3.445017 -6.5109744 -2.7108948 0.928328 -5.0952673 -0.087269366 -0.6306124 -1.2992042 5.7483196 -4.242777 -3.786246 -1.0076426 -0.93419147 0.051636547 4.828439 1.2184707 5.061016 -0.4659253 2.693654 -1.2923306 -0.6024557 -1.5790429 -0.030604482 1.5443561 -3.6200075 -2.3288007 -1.9819418 7.568015 -3.4253511 -0.11315523 5.788843 4.849249 0.9574739 3.462519 3.5961542 -2.1121593 1.6090834 -3.6086397 -2.1904132 -3.7205913 -1.7719722 -1.078341 -1.7603129 -0.03431677 2.6494684 -2.5577674 1.2955496 0.6166955 1.6602371 -1.7361727 3.2992184 1.3306289 1.3473706 -1.7556591 -1.2991594 -2.0140915 -2.2861803 -5.0269613 7.5036573 8.127217 8.58604 3.0168889 -1.4502022 0.018846795 2.266636 -0.46513352 -1.2605319 -0.47906134 -1.4723036 8.440229 -2.0005424 -1.3832827 -4.442586 -2.847098 0.4778289 1.5717914 3.1834729 2.9629688 0.36531225 -4.3733525 2.3134687 -3.8548229 -3.6590505 -5.740399 0.38529873 2.6814425 0.55285746 -1.6724212 -3.4638429 0.7947501 1.5247792 -5.833502 -3.247093 -2.8364625 -3.0129051 3.6788063 -1.3664393 3.5136719 2.4097018 -0.36232126 7.5281205 3.352201 -0.5401987 -4.380354 -2.2604883 6.7614365 -4.4674935 6.079213 3.0073097 0.15976474 1.9650707 5.988208 -1.3791093 -6.576193 1.9152557 4.748633 2.3179734 -0.2768834 -3.9248388 2.6421065 4.743983 -6.0720644 -0.6303654 -2.153468 0.7845967 7.7482786 -5.460495 -3.3467891 0.9412336 -4.6752954 1.0939561 6.409336 -6.232137 -8.523669 1.0827395 -0.9690338 -1.1836818 3.005138 0.49065614 0.2992176 -5.1594677 0.51173866 -0.23459023 -4.611696 -1.1392863 4.0355773 -1.7141123 6.1207275 2.3770323 -2.5920687 -2.5734162 1.0360836 1.6882825 4.479443 -0.07584329 0.81395555 -1.750027 5.1539817 3.3787174 -4.46407 -1.2838552 4.467859 2.7649584 -3.9045079 -1.365182 3.676292 1.0255878 -5.3191833 4.889063 -0.18739411 1.4833789 4.7317085 1.9206849 0.9424557 -0.22451322 -3.087339 -5.1775517 3.3244007 -0.14424126 -1.1257405 -0.7519834 1.2223966 -8.4309 3.7369673 3.439965 0.22913283 2.4287195 -0.26538068 -1.8286463 4.9218087 3.3778634 -2.4521513 5.6481743 0.37492907 2.4906955 3.4385312 1.4836028 -0.7550117 2.5904336 -1.7300438 -2.6499803 -0.3250835 -5.7598367 -5.6180716 -1.2280563 -5.633077 -1.0360756 5.1655746 -1.0105417 2.665723 -2.0191045 3.1577806 9.156498 1.7092507 -3.1758163 0.3443435 0.2865757 -0.0034679174 0.57843775 0.71400267 -0.76708174 -0.5592321 -4.1257596 -1.6711195 1.2913873 -1.1910994 -1.5577509 5.1030955 -1.0770097 -3.7402706 0.68780625 1.0750023 5.3622403 4.491285 -1.2977341 -4.002606 -1.4754423 2.7762442 -1.7721263 1.208945 -5.075648 0.6433082 -2.6120203 -3.8897567 3.749905 -3.9377942 -0.6139822 0.08249538 1.6449413 0.9293989 4.054037 2.2386293 -3.692563 -0.3963794 8.819052 9.411692 -3.889496 3.2802052 3.3342032 2.668827 -2.9073358 -7.5958395 -5.3903804 -4.1837864 8.110975 7.0325165 -3.6967585 4.015532 -0.85692394 6.318664 0.23501813 3.6016667 0.5054256 6.522653 -4.454101 0.074659064 -4.9172726 -0.07140635 1.4912786 1.8667263 3.845777	Egualen is a member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an arenesulfonic acid and a member of azulenes. It is a conjugate acid of an egualen(1-).
13895495	0.24848565 2.4498265 -0.18669727 -3.8103714 -3.022988 -3.2611105 -2.382822 1.5490899 -2.8831813 4.6758995 4.8951154 -3.143622 2.7831671 1.6119146 1.8790771 -3.1530395 3.4333055 0.37401205 -6.5414624 -1.5007427 0.21899016 -2.9225235 -2.1763556 -4.1637177 -3.1243258 -0.39945972 2.5370119 8.319038 -2.2197506 -3.7414486 -1.2104115 -0.437235 0.6478551 1.4750043 5.96616 3.7921748 -0.013527516 1.832475 0.7864151 1.2196786 2.1916463 -1.829808 0.22449833 -2.7881901 -2.5645661 2.678937 0.3227437 0.8234323 -0.64498264 1.7420495 3.6800513 -0.78322 3.1646073 2.9213169 1.9236698 -0.42232564 -2.2163494 -0.5250444 -0.22356616 -2.810309 2.6396828 -2.3089716 0.089185566 4.3603845 -2.5626059 2.4657247 1.5784084 -0.40376538 3.4494872 -1.8068032 3.0900757 2.0150857 -4.9055734 0.66911304 -1.9065679 -0.18743807 -3.5928793 2.2129517 1.5392627 -0.6838356 -2.8625417 -0.9063354 -1.0587741 2.7897258 1.1964878 -0.5039307 -0.0387657 -1.4653236 3.1819227 -0.9809005 -0.3634978 1.4875625 3.7307708 1.2255152 -0.16778643 0.03177429 1.8863616 -0.044526942 0.2745093 -0.8669331 2.133903 -0.9175941 -3.585785 -2.3886487 -2.306902 1.8877773 -1.1445031 0.034507334 2.8769634 2.2446265 -1.7818785 1.1370217 -5.0193844 -1.9369229 -0.5331275 -2.4778173 -2.5265214 2.6818366 2.5346186 5.6531734 4.0194144 0.60598904 3.7348924 1.2939876 1.0412545 -6.6714826 4.454272 3.9559433 -1.1256837 3.63903 1.9426495 -0.47400284 -4.8611507 3.1161423 3.9219828 -0.47001943 -0.18688823 0.2223032 8.93226 4.533825 -2.814774 0.238449 0.14006776 3.6736753 3.6209126 -10.572216 -2.6304407 2.506389 -5.0337477 0.12861082 -2.1569648 -0.05170551 -6.5842323 2.2771351 2.5565891 -1.0807024 2.5606852 4.802175 7.212526 -2.4290624 -6.1975284 2.9713492 -0.29821303 -4.2044153 1.6263494 0.059763685 1.8023237 4.6588 -3.7011573 0.5417184 1.2254862 5.622018 -0.25483432 1.2814219 -2.8279426 -0.95436776 5.241561 4.130008 -2.2196407 -2.7054641 -0.078805506 -0.61752367 -4.2031717 -0.158555 2.5656424 0.48202336 -2.660446 0.48550943 -0.03534 0.31591672 1.4668235 5.44108 2.9293482 -1.437728 0.87396383 2.0621104 4.466185 -0.3148256 1.6127238 2.4345212 -0.2094981 0.50168175 1.9922025 2.8015985 -0.549249 -0.82954085 1.5921472 -1.3531574 2.380487 0.5380873 -2.1027513 2.1280422 1.0609392 -4.0967374 2.380844 -2.210405 1.452757 -1.0111123 3.489802 -0.7483162 0.0027433336 4.7401648 -3.5597584 1.8959093 -4.606208 3.0610573 -1.676378 1.4984392 -0.34385142 1.9641463 0.1760186 1.1447058 -1.7239698 -2.2898378 1.2521822 -0.3510892 0.6964266 -3.3077078 -3.0829635 -4.3051753 -1.3392968 1.2611663 -0.3892967 -1.7100857 -0.5682907 2.0152926 -1.2071339 0.8324 -2.2210734 4.3040056 1.9788704 0.16684298 0.53678095 0.7862842 1.1070259 -2.0544467 2.4178965 -2.4129956 -1.4108418 -1.0861717 -1.2010515 -5.2799683 -1.8396915 -0.5768258 -0.54925203 3.290542 3.3580334 1.7687231 2.5493276 -1.8193177 -2.3750637 -1.0524156 1.2784573 1.7629683 -0.039316878 4.0543494 -0.27983132 0.9603545 1.9800422 0.20571104 -5.707881 5.226683 -3.2219944 -0.8708208 2.999328 -0.70357865 -0.9517703 -0.28701758 4.762703 4.2362237 3.5399017 1.4018239 2.7863736 1.2373313 -0.77770406 -2.6531713 0.14176688 1.8235874 2.6692212 1.3056322	(6E)-8-hydroxygeranial is a monoterpenoid that is geranial bearing a hydroxy substituent at position 8. It is a monoterpenoid, an enal and a member of prenols.
24744	-1.5086718 4.3668237 -0.91625345 -6.232783 0.11385162 -7.067106 -5.6406393 2.2185345 -3.9833891 0.83582175 6.660289 -4.3229003 3.5239012 4.2063217 3.5876799 -2.7790577 2.8485718 -0.7695644 -7.649716 5.0936785 -4.0328608 -1.9779196 0.79859376 -6.0109043 0.060984984 -2.4448447 0.79315853 6.319997 -3.3812222 -6.382453 -0.6498176 -1.4687893 1.7005537 5.2058196 -1.2570431 6.1505046 1.5210489 4.1199102 1.8411586 1.5237675 -3.0973563 4.463706 1.2661264 -5.2881303 -1.0285591 -4.3816376 6.97852 -3.9916062 -0.5651933 5.104182 8.342058 0.06951749 2.9990234 3.5186725 0.4000983 -0.89227504 -0.72545195 -2.9097989 -4.9228196 -0.2460875 0.3152501 0.34886733 -0.82821393 1.6991665 -2.383727 3.179203 0.79460573 -0.04040815 -0.38545412 2.6589417 1.5505621 4.1562486 -4.4221 1.8261914 -4.3149486 0.01204063 -6.721804 4.277165 5.013489 8.362266 -0.5523131 -4.1916614 -0.88719875 2.1570096 0.29603803 -2.5151129 -0.9619303 -1.4741058 7.7471704 -1.4520205 -3.5948725 -4.361544 -1.197459 5.0876093 2.759293 1.9063542 2.73174 -0.4007548 -5.900725 0.5293933 -1.9987714 -4.581766 -4.819634 -2.598868 1.0566266 -0.18231067 -0.7577768 -9.104152 1.0857568 4.398595 -4.529646 -5.1177106 -5.174882 -0.5921948 3.440391 -2.8845596 4.029672 2.6012523 -0.5096863 4.3758636 1.8316371 -2.952155 -2.094008 -2.4328816 9.440765 -7.904882 7.1151743 5.258309 0.08094415 1.8559011 6.202104 0.44683814 -8.053248 4.293925 4.9521313 3.1545157 -4.5072665 -3.8230884 3.5037394 5.786912 -2.2207434 -2.3852959 -2.080431 1.4663639 10.3077135 -8.554705 -2.714926 1.8736969 -6.0401187 1.7344072 7.9944286 -4.34338 -9.836101 2.8035665 -0.46073747 -0.66285443 2.212689 -0.24912593 2.8075197 -7.79989 -4.9185104 -1.8607458 -5.487691 -2.9735928 5.333676 -4.0500035 10.500193 6.445517 -5.4595065 -3.0476906 0.0562499 -0.5237098 4.939925 0.2859699 4.1502986 -4.777422 5.707757 3.3430145 -6.790282 -1.1962543 8.400329 0.42326885 -4.028501 2.0283551 2.8985102 0.93365026 -8.519891 3.938725 -2.744518 2.0220237 6.8486786 -2.760573 0.5814713 -3.7001736 -4.189342 -3.3729048 3.9432378 0.4761663 0.37863082 -1.2833354 -0.6915197 -8.28501 1.94888 3.3000336 -1.8455192 1.0873471 1.522532 0.4794796 5.263929 4.630843 -1.4284601 6.304163 0.80277395 1.4544024 5.2603135 2.1692665 -5.437487 3.858124 0.8831382 -0.87948847 3.8728952 -5.8681016 -8.51103 -2.1758316 -7.00184 1.8158455 7.953468 -1.5407664 -0.25212 -2.3063145 1.9304221 9.942717 -0.4919976 -4.9477253 -2.325713 2.2902272 -1.5764672 0.3715517 0.8139667 -0.63634175 2.509633 -1.6535646 -2.2401705 -1.4280595 -2.0860143 -3.2032638 4.2617373 -1.0599322 -5.127773 2.8136892 1.335635 6.5561595 5.459519 -2.5671935 -5.3708286 0.69982696 3.4713275 -1.952672 1.7284911 -5.655133 -0.8720381 -2.882885 -4.5147557 3.312331 -6.5143394 -0.15083787 -2.7131402 2.681948 1.1467022 2.7998526 1.5024683 -2.6218982 3.072248 8.163104 8.895262 -7.1614943 2.5232356 5.248668 2.187844 0.39718726 -10.054431 -6.750122 -5.3446183 7.0033493 5.272051 -1.6651876 5.3569736 -1.6736681 5.037409 -2.1688776 4.725148 0.45200437 7.4215703 -3.4581504 1.1503221 -5.1864543 0.41666245 0.89200866 0.4384994 5.229446	Phenmedipham is a carbamate ester that is (3-methylphenyl)carbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(methoxycarbonyl)amino]phenyl group. It has a role as an environmental contaminant, a xenobiotic and a herbicide.
5280372	-2.1627376 6.385018 3.1092865 -2.1087842 0.036415517 -13.426533 -4.3324413 -0.7949726 3.1155229 3.7830617 6.4380336 -7.5683274 -2.6472635 9.631305 5.8718505 -1.5297507 4.60936 -2.4050553 -16.955162 8.849412 -3.090479 -6.86311 -3.6434004 -7.053347 -5.584351 1.3659766 1.0680946 8.876041 -0.53549856 -3.869727 2.3482819 -1.7095801 3.0458992 5.345207 10.095602 2.5582502 -1.0773156 5.943367 1.8053205 -0.9347621 -5.1081333 1.7603016 -1.5703579 -2.842246 0.46258453 -2.0858176 3.03859 0.6498863 0.6885275 10.005495 6.249371 -1.5159296 5.2650304 1.3207394 5.4235888 -0.23054013 -4.1742516 2.8362443 -2.1803398 -2.1875584 -0.76249 -3.64436 -2.1718657 4.808355 -1.3589032 -1.3192946 1.2022389 0.85986245 -0.27461487 -4.543903 1.7188091 2.0104222 -3.9561002 3.0573025 -0.9058945 -3.7846372 -10.84244 11.350927 3.1706855 4.604563 -2.205955 -5.0064464 -1.8979768 1.393828 2.3673472 -1.1944203 1.7998177 -1.2338312 8.849851 -4.4433236 -1.1055928 -3.4684627 1.8118583 0.120076805 1.3826786 -2.2765489 4.282402 2.2028275 -2.3424795 -0.99615264 4.3082423 -3.1778371 -8.605505 -1.2212757 4.2147985 4.5586123 0.29285106 -2.2816062 3.4646077 2.6398337 -4.2169933 1.5453008 -1.1324726 -3.9414165 10.006738 -5.4164653 -2.1619112 3.883784 5.3123975 6.2542553 7.930068 1.0222318 -5.9101057 -1.4027983 6.90083 -14.309222 9.389469 6.988556 -8.150246 5.063232 0.9020085 1.2761579 -8.944647 6.1227107 13.402149 4.7397165 2.4629343 -3.8706229 8.7686405 9.419527 -6.140268 0.979754 2.0848937 2.8115742 14.821333 -8.666665 -5.504824 7.8893948 -8.122145 2.6933138 7.82052 -0.5067834 -11.251586 3.0401418 -1.2570671 5.057828 9.014827 4.5833454 11.243161 -5.8567343 -10.203066 1.280619 -3.9221826 -2.115178 8.202028 -1.1989723 16.00653 6.8152604 -5.2332273 -0.41867554 4.0861335 6.4909816 5.890398 -2.040582 0.0042251796 0.44159704 8.173215 5.793182 -4.435098 0.19612192 -2.7457013 0.22479038 -8.3495455 -2.1166015 2.7939608 -2.9953117 -1.2936608 -3.2061987 0.5285899 0.02326169 5.0050097 2.0289078 2.0405092 2.5913808 -0.92946255 4.9645586 3.7148163 -0.93979275 2.2000034 1.0862594 3.1647534 -2.3060408 4.143008 6.580487 3.4475186 -1.1054283 -2.8242373 -1.7696537 2.8068757 4.265476 -0.35266808 2.1003988 -1.8131638 -3.4235163 0.38773286 3.0262666 -0.79869395 1.608566 3.240428 -4.840962 1.1726735 -3.453003 -4.251357 4.082929 -5.251854 -4.4188485 -1.6125262 0.27026606 2.5130246 0.32520413 2.4946806 6.119477 2.0881956 -1.0745807 -2.889985 -0.77549666 3.8913653 -0.068650335 -7.6321 -3.628636 -2.520554 -3.761599 -1.0775622 -1.3573644 4.455716 2.0831583 0.3082357 -2.7211149 -2.83223 1.9307227 1.9086928 4.7778845 -0.5521488 1.9584093 2.2751095 2.0756269 1.7129049 -8.781788 -4.124341 -1.7081387 -4.239694 -5.9950213 -1.6579498 1.0861549 -2.2702737 -1.4475237 3.3810072 1.7987032 4.260379 0.8530699 0.5634432 -1.7125728 0.16687441 4.143336 10.3391075 7.0473557 1.6944464 0.35851318 4.9550524 1.5077643 -4.614216 -3.3185894 -3.5801976 3.0452433 7.54805 -4.5520496 0.27549222 -2.4846182 8.64716 3.28115 1.2053037 -0.8507118 11.399289 -1.6222458 4.2142706 -7.467004 -0.50999624 -1.8260972 5.1287665 5.1488996	Coniferin is a monosaccharide derivative that is coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a plant metabolite. It is a cinnamyl alcohol beta-D-glucoside, an aromatic ether and a monosaccharide derivative. It derives from a coniferol.
243	-1.265841 3.0271811 -1.3186321 -1.2039294 -0.23180598 -3.9948616 -2.7643104 1.8985494 -2.1542711 1.2516949 1.3253797 -1.572802 -0.018395826 1.3504893 1.7596481 -0.9831746 1.1188936 0.32801533 -3.0194783 2.3236217 -1.8601671 -0.7684419 0.10386663 -3.007729 0.57266015 -0.93976015 -0.75352186 2.0858405 -0.78900844 -2.8484492 -1.271514 -1.00947 1.2467685 1.4425874 -0.3770381 2.8212762 1.9375719 0.8376627 0.10047937 1.1028786 -2.1073387 2.3729272 1.3133898 -1.5965184 -1.7525173 -0.93731487 2.8684998 -0.9796851 -1.4377055 1.2305361 3.5861301 0.14836235 0.91975516 1.2825214 -0.83205575 -0.96085465 -1.5154939 -2.6379414 -1.9156162 0.20697245 0.5954651 -0.6672865 0.17566673 0.92394197 -1.3301566 2.0190022 -0.6949471 -0.13091296 -0.679699 1.2566419 0.38681874 1.9426327 -1.486719 0.2799654 -1.0345985 -1.0868442 -2.010145 1.603957 1.3447174 2.8351955 1.159121 -1.8230844 0.761533 0.2196818 -1.3222342 -1.3414799 0.47016442 -1.1924894 2.1879108 0.24807517 -0.36997595 -2.8294683 0.18089469 1.5741199 0.48262316 0.26371175 -0.22792783 -0.91766274 -3.7478583 -0.81458545 -1.705053 -1.2333919 -1.916326 -1.3666751 1.1385704 0.24749838 -0.32727784 -1.9784575 0.38668534 0.232777 0.23524228 -2.3039808 -2.1541476 -1.4179995 2.238326 -1.767725 2.4304762 1.5791043 0.032928422 2.2833145 -0.11709911 -0.54329664 -1.755084 -0.76688695 3.2322025 -1.8914409 1.6450588 2.258291 0.3715883 -0.023281146 2.4736803 1.269645 -3.6598663 1.0770501 2.0678318 1.5811219 -1.6749434 -2.6191876 0.7923523 2.155056 -0.9103029 0.09503472 -0.37482843 1.4546273 4.8318257 -3.2953243 -0.6953897 0.6424256 -2.3541715 1.4517431 4.0807385 -3.2733061 -4.7739387 1.107361 0.24645747 0.067261666 1.85748 -0.59351045 1.0829387 -3.416919 -0.9613207 -0.85836565 -1.1352351 -0.9047054 1.7293671 -1.5799698 4.9884014 1.4316175 -2.20167 -1.644471 0.11149079 -1.2872221 2.9618254 0.12206559 1.5580286 -1.5433844 2.5981297 0.74136674 -2.90947 -0.7721622 4.036891 -0.4873307 -3.0365956 0.04632406 1.5111212 0.87268186 -3.567099 0.98041356 -1.0830289 0.096728116 3.4463165 -1.3347354 0.10086253 -1.1328409 -2.9984858 -1.2077329 2.6354282 0.34768847 -0.35896766 -0.61297107 -0.9875449 -3.9142861 0.25218993 2.2730267 -0.0351702 0.3529255 2.0751824 -1.2705327 3.0343432 2.101911 -0.25715163 3.3952816 0.58781654 0.11521324 3.1025186 0.0040607154 -2.137591 0.4937892 1.0449078 -1.8191798 0.9223579 -2.0960011 -3.4246726 -0.86865306 -3.385581 0.6347267 1.8543026 0.5017305 0.17226338 -0.98993987 0.9437667 4.2758765 0.37598258 -0.7252724 -0.9500802 -0.17586893 -1.6224838 -0.109269574 -0.14699486 -0.85426944 -0.38228127 -1.5094564 -1.8515407 0.7441063 -1.1801924 -2.482084 1.7468603 0.07216383 -2.67543 1.0548843 1.7571465 2.9173844 1.3152293 -0.9263632 -1.7661821 0.34942782 2.0991633 -1.6401145 0.49855614 -2.638598 -1.3386192 -1.1420882 -2.7332401 0.7624702 -2.9013252 -1.261876 -0.60172087 0.4905141 0.20734432 1.3235571 0.6345456 -0.3814717 1.4268805 4.114279 3.9887085 -1.7582333 0.76137626 2.1773925 -0.79129124 -0.18649928 -2.946549 -2.3714192 -1.0939138 2.5387154 1.0757127 -1.3511325 2.3451478 -0.41409284 1.3922653 -0.44645643 1.7147294 0.32029727 2.4182904 -1.1556351 0.53701055 -2.0760186 0.92760956 -0.27344504 1.2196784 2.8552978	Benzoic acid is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate.
9998041	-0.15804748 0.8726726 -1.1648927 0.61263233 -3.635564 1.3132186 2.6152978 0.7911973 -0.08701152 0.32066175 1.1935863 -0.1325647 1.4472523 -0.9559952 0.79111534 -1.6276536 -0.47216964 -1.435221 -1.893579 1.5376775 -2.0842032 -0.7585986 -1.1100181 -0.48625365 -2.3523917 -0.004690483 -0.9013557 0.46611774 0.30928046 -2.7318518 -2.0265846 -0.47238666 1.1777755 1.558399 1.2799612 -0.18037118 0.3441152 -0.528728 2.681242 0.34229368 -1.2220001 -0.3475798 0.91726184 -0.62227917 -1.0088183 0.70731354 2.0908058 -1.2066758 -1.701628 -1.0295957 1.752996 -0.15435043 0.3838458 0.80139476 1.4752787 1.5046933 -0.7152972 -1.5161415 -0.03111256 0.36672062 -0.07357605 0.53155917 -0.3827691 0.6241449 -1.9790816 1.8131621 1.2140914 0.0134927165 0.3153152 -0.3829181 -0.37714684 1.4678757 -0.72324216 -0.4810199 -0.70171225 0.13188118 -1.39582 0.9484665 -0.07077251 1.0915437 -1.0031599 -0.9790913 0.3397538 1.1962364 0.03254188 -0.85879534 -0.045930747 -0.8897332 1.424755 -0.6049577 -0.19636874 -1.1843331 0.15189809 -0.2551869 -0.31684506 0.21929505 2.2588544 -1.5128536 -1.0874971 -0.14315194 0.9589734 -0.52708614 -0.64996797 -0.30341846 0.5359026 -0.60828656 0.60374707 -0.026920836 -0.79259837 1.0387049 -0.30827105 0.6458204 0.13228482 0.426517 -1.049289 1.7448957 -0.25844854 -0.9402472 0.9713506 0.45790422 -1.4821887 -0.44528258 -1.6951373 -0.006705709 -1.267861 -0.7842163 0.3465504 1.4598222 0.259933 -0.080558285 1.4738286 -1.3366597 -2.0194156 0.10626307 0.827819 -0.09631177 1.4688497 -1.3076898 1.3666952 0.16403031 0.7768303 2.094719 0.047632452 1.1346816 2.4947503 -0.65403074 -2.1214898 1.9544538 0.77598715 -0.33854988 1.3185402 -0.40460014 -0.7921311 0.097498834 -0.76655114 0.97482365 1.1180023 0.40373874 -0.87358713 -0.9685637 0.17669529 0.35361117 -0.8190972 1.802652 -0.1866033 -3.4871187 2.7436266 1.5211133 -1.8175608 1.288768 -0.25897864 -0.42617998 0.42929783 0.56081223 1.1169205 -0.25869104 0.70217854 0.14794496 1.0050361 -0.26052567 -0.17253363 0.07127622 -1.0590422 0.013676548 -0.92843676 1.3353808 -1.9485333 1.3968136 0.15841024 0.29168236 1.5559945 2.1411958 0.90950495 -0.42754167 1.0096322 0.42754254 1.535803 0.26197523 1.0729216 0.019324824 -0.019521326 -0.8391348 1.9989219 1.5031794 0.35110334 -0.083155215 -0.50148124 -0.9748502 -0.42397115 1.2116966 0.080621 1.077298 1.0054609 0.028907487 2.5499227 -0.32386035 -1.1966774 1.8084862 0.7816056 2.7950053 2.1856415 -2.119128 0.3451258 0.56261384 -2.3165843 -0.3206367 -0.27453208 -1.1968164 -0.18509394 0.21809779 1.2787066 2.1235888 0.8359603 0.9499807 0.28915262 -0.27297723 -1.0494499 1.5635722 0.697132 0.35110658 0.37796578 -3.005062 -1.7265636 0.9967265 -1.2475479 -0.7092898 1.2988902 0.048731133 -2.4429069 -1.1733391 0.4090414 -0.5948754 2.7043958 1.5074008 0.37215856 1.1808914 -0.36866832 -0.61432105 -0.17966336 -0.9091834 -0.5058441 0.8441287 -1.4900048 0.6863025 0.07030888 -1.3749149 -0.08346527 -1.0319885 2.1236768 -0.31631702 -1.270071 0.9805049 0.31488618 0.66137516 1.1138718 -1.58244 1.1260234 0.94252044 0.42575985 -1.2689831 0.3497935 -1.0792686 -1.236881 1.1209278 2.6201255 -1.7318804 -1.5106432 1.0475125 0.11717623 1.3074696 1.222284 -1.1154907 0.90260977 -0.8937188 1.9118797 0.47468692 0.6256256 0.3227076 -0.4141237 -0.9258987	Hydrogen manganate is a manganese oxoanion that consists of manganic acid where one of the two OH groups has been deprotonated. It is a manganese oxoanion and a monovalent inorganic anion. It is a conjugate base of a manganic acid. It is a conjugate acid of a manganate.
5464343	0.9664619 6.3787084 -1.4609616 -6.4317746 -2.2907815 -10.170353 -6.0102806 3.5865192 -3.728134 2.485825 5.589926 -8.508872 0.89543414 3.6188319 -0.7938954 -3.6096077 3.3661263 1.9362903 -6.483563 5.817356 -6.5036387 -1.0208156 -4.04254 -7.915495 -3.312449 -1.9020985 1.6402354 8.075113 -5.0650973 -6.2926903 -0.12571177 -2.9312353 -0.018916756 6.3910074 4.0882974 3.9658313 2.472842 2.756605 -0.41481778 4.0919724 -3.1660247 2.283671 2.5864527 -2.2139554 -7.824819 -2.6579576 3.8957608 -1.2528733 -0.31990182 3.1671937 7.644681 0.27665502 0.8543496 3.4986243 -0.26339802 -1.7282647 0.6691378 -3.3778834 -4.975079 -1.1709598 -0.93421316 -3.740203 1.8992016 8.212003 -3.4924242 4.214885 0.80709547 2.1525044 1.2220972 3.2073822 -1.0689617 4.075403 -6.308179 0.957941 -2.6052012 -2.8783743 -5.9404173 5.7167716 3.6966228 8.865844 -4.298354 -3.515411 -0.33448035 7.0680914 0.88558626 -5.359865 2.5046997 0.91133934 10.657257 -3.2871206 -1.4139405 -1.6498592 -0.7847105 4.0863066 -2.1679375 3.7762446 -0.4839254 -0.36265862 -4.2180123 0.8278354 -0.512918 -1.8277291 -6.1791067 -2.2177958 0.7575188 0.182316 -1.0206959 -4.9968004 -3.6128755 7.300095 -2.5603795 -5.4167123 -6.889921 -0.79676163 5.5855727 -5.2619667 2.8963363 5.670526 3.9126296 6.1440954 2.0590825 0.036958583 -5.2396803 -0.4540961 6.706798 -9.234153 11.019615 9.195667 1.4183232 3.0200326 9.394943 0.66970587 -9.990413 7.272189 9.040511 1.3419718 -0.21537039 0.48563164 8.127902 3.6868448 -2.7808385 -0.8069674 0.816682 4.3672 11.179241 -9.548462 -3.3421724 6.4515133 -5.7381673 2.4490476 6.1144676 -3.8590205 -9.568919 1.9904243 -1.423691 -0.78866047 5.298633 3.954804 6.8631067 -5.6181645 -9.353316 -0.038592733 -8.092367 -5.1339364 1.0629983 -6.918362 15.897538 6.6620574 -7.3698244 -2.329355 -0.5971402 3.633515 6.1379786 2.9393764 0.55890155 -5.7908654 8.766935 8.334526 -11.000541 -6.4056864 8.360778 0.03207481 -6.744806 1.1305012 6.497031 0.76135075 -5.3954005 4.3759418 -0.030958246 4.466902 9.871634 3.2831137 1.2192268 -4.9165244 -2.9305995 -1.0310956 3.9032357 1.390445 1.0845517 1.5246017 -1.3219157 -6.5833817 1.4603653 5.8082275 -0.34522933 0.79655933 5.575462 0.2574156 5.523421 6.013707 1.2417518 1.3844334 1.9920462 0.7858607 3.3864682 4.1430163 -5.0992928 -1.0359073 0.8933567 -0.9695881 2.4768887 -5.2874236 -6.9244766 -1.2315344 -11.890098 0.33263046 0.44550145 0.46555734 -4.559894 1.3598624 2.6010385 5.563573 -2.7164533 -2.8703573 2.1307187 2.8760235 2.8523242 0.3684888 -1.3394545 0.02095534 0.73517 -4.1434875 -3.6002634 -0.38685474 -0.7949427 -4.7211103 2.4139948 -0.074238785 -7.6965423 1.0995607 7.632279 6.510951 2.672638 -0.73439676 -3.9777997 0.8458638 5.453046 -5.47143 1.4355272 -3.3711417 -0.24295798 -3.2059429 -6.5927954 -0.12495257 -2.5294206 -0.49213958 -0.3711173 2.6303802 4.712679 1.8430295 0.9915077 -3.8436935 2.8271146 7.090863 10.702299 -3.48447 0.3575946 1.2962836 -3.4445214 -2.6654918 -8.986072 -3.0736225 -4.66035 5.221201 5.6029224 -0.8615953 2.7611728 -1.5788437 4.465674 -0.51959527 7.8171396 -0.43838662 9.853892 -5.3876495 -0.27828276 -9.087232 -0.21728367 -0.949553 2.3980236 4.896575	Imidapril is a member of the class of imidazolidines that is (4S)-1-methyl-2-oxoimidazolidine-4-carboxylic acid in which the hydrogen of the imidazolidine nitrogen has been substituted by (1S)-1-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}ethyl group. It is the prodrug for imidaprilat, an ACE inhibitor used for the treatment of chronic heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a dipeptide, a member of imidazolidines, a dicarboxylic acid monoester, a secondary amino compound, an ethyl ester and a N-acylurea.
123985	0.3681297 4.678394 -2.3437424 -6.6256742 0.37209696 -11.848137 -3.9242232 3.6802533 -3.840981 4.7300158 3.217171 -9.431992 -0.25915706 -4.894873 -1.2821568 -5.163949 0.27213496 -2.469336 -10.8069515 3.9893517 -6.9977183 -3.7900348 -4.319557 -8.869048 -2.9726634 2.2369545 2.8074841 6.1268773 -5.702405 -6.0084696 0.23792152 -1.6432102 -0.77583337 7.6827984 5.5381823 2.943849 -4.103822 5.2382674 1.008312 7.4629574 -4.7816076 0.31222928 -3.039262 -0.21689762 -9.245011 -2.8667567 -0.9739975 0.9748709 -3.1156094 7.6493645 4.4322286 1.5055671 1.9946609 4.187604 5.5959063 -1.123225 1.2878256 0.74846196 -2.5521796 -3.731178 1.2980101 -5.023221 5.37535 4.963112 -4.2473655 3.3699203 6.0863967 4.917023 -0.61592686 0.51068586 2.2622466 5.3335505 -10.255869 0.734532 -3.6135588 -3.8576121 -6.635376 1.1182555 2.4407897 8.794427 -8.112675 -5.215498 -6.8164983 8.312427 4.9748206 -4.465623 0.5163799 4.1033177 7.8473616 -1.3856333 -1.9904746 2.4765062 -2.9190888 4.959078 -2.0639107 -0.70603615 0.5250211 -1.7131455 -1.1214132 3.069942 3.9555533 1.1009555 -5.6766467 -1.2204508 1.784437 -0.9269569 -1.0770309 -1.2084316 -1.474047 6.376443 -6.6240506 -0.561134 -5.179873 1.3054199 4.368438 -4.7653885 1.6989785 4.447489 2.4072466 7.6463866 4.4471073 -0.05371955 -4.3277183 -0.7282876 2.992319 -9.442273 11.143184 9.781828 -0.6745756 4.3700137 10.752996 -1.9465656 -5.2622313 9.003719 6.101391 -3.43648 -0.6634655 1.6858634 12.864631 2.3270566 -2.633049 -4.6095204 1.8265151 5.363288 10.137907 -11.337651 -4.0054626 9.03721 -9.558633 -0.24577329 3.1068504 -0.6671698 -1.6855209 2.3446727 -0.52483135 -0.107391044 7.249302 5.4576974 8.985883 -3.8478892 -11.070511 -0.6179391 -3.8682177 -5.9094524 4.5703235 -4.8478675 13.499232 5.8543396 -5.835595 -1.3872579 -2.667839 6.1732726 2.3260455 1.5658102 -1.1866937 -4.284911 10.595966 9.536006 -10.915214 -11.886283 4.0901995 -0.47909287 -6.185661 0.7952642 5.584252 3.295754 -2.3096495 -1.486717 4.329806 6.6606545 9.61778 7.2170835 1.5223325 -0.6864628 -4.7013206 1.7201904 4.6449103 3.258242 3.2799942 -0.6117408 -5.1519923 -5.207484 2.116087 8.544241 -1.0054072 -2.8482902 4.51681 4.1245837 3.4873457 4.454142 -0.53823674 0.0073717535 0.6096461 -4.3022375 2.4303794 4.5693064 -5.242727 -1.7262018 3.699759 0.38827893 -0.7136947 0.42174113 -4.6320543 3.5977178 -9.844605 1.0591544 -3.963023 0.05281493 -6.5372324 5.537575 -1.8700448 2.2325912 -6.960986 -2.668925 2.9321935 4.9762955 6.0766697 -0.8149292 -1.6304555 -0.92101055 1.7694719 1.3873178 -0.3456762 0.0045191385 1.4387599 -2.5840995 3.093843 -1.7871757 -2.4893723 3.1939235 8.74428 0.93653864 -2.4760625 4.787366 -0.77651376 3.7129798 5.886339 -6.6109223 -0.014491165 -0.9787863 1.6875215 -5.843065 -1.929719 -1.1615343 2.2954333 0.20930035 3.1091158 5.33041 6.8759255 -1.9197327 -4.66362 -0.71510243 4.0856504 3.4536817 5.4233446 1.1163347 -0.6711731 0.516366 0.19268675 0.31601286 -5.0300474 -1.8663862 0.18558396 -0.0841794 7.121396 -1.7194102 -0.33811417 0.4140763 4.367227 -0.9674314 9.6267185 -2.9190538 5.0489373 -2.7148502 -0.5198077 -8.697282 1.8015243 0.22132319 4.7891655 4.5169644	E64 is an epoxy monocarboxylic acid, a dicarboxylic acid monoamide, a member of guanidines and a L-leucine derivative. It has a role as a protease inhibitor, an antimalarial and an antiparasitic agent.
15381	3.6182203 2.5239296 -0.5871731 -1.5535784 -1.0699458 -1.5805664 -3.441475 0.18319367 -0.23989645 1.1396217 1.1101751 -1.2391456 -2.143695 3.970344 -0.7725565 1.802888 4.0771737 0.1469231 -1.8947582 3.086017 -2.5877168 0.074955285 -4.0632524 -2.4819345 -2.2251337 -0.23913947 0.6090412 5.4455423 -0.51949453 0.09186971 1.0279913 0.7622684 -0.041099302 2.3708014 3.8083313 -1.0810163 0.85133994 1.4847244 -1.289358 -1.2040961 -3.316344 -0.037548184 3.4948668 1.8725082 0.11179395 0.11716109 1.4912871 -1.4947296 -0.4913884 0.66673595 1.81151 -1.1143657 0.5334449 -1.6600572 -0.6871102 1.1776898 -0.09778234 2.3255546 -1.7927313 -0.4392594 2.737901 -1.7271317 -0.6960527 3.608506 -0.85395634 -0.6955631 -0.9376776 0.56671786 0.5202628 -1.5072277 -1.4484264 1.2378355 -0.72158194 -0.7226464 1.3345779 -1.4429144 -0.05159089 5.039097 2.478578 1.471931 -2.8229613 -2.7453303 0.25388977 3.3162272 2.0149934 -4.2704964 2.3822927 -1.2444619 4.9409685 -2.9403672 0.7574775 -1.5249356 -1.376174 0.26569453 -2.6928995 2.472352 -2.7524729 -0.6064317 -1.6650317 -0.16542506 0.93469334 -2.2895064 -3.4818172 -0.85834455 3.2426562 1.3254926 -2.1584642 -1.0452045 -2.4031916 2.8444407 -0.8574763 -0.31696048 2.4205835 0.80182135 5.0814204 -3.9177294 -1.5454181 1.1979604 3.7312198 1.5664449 -0.09679534 0.044211686 -1.9343427 0.58264565 2.1104681 -3.700726 3.2032082 2.5703883 -1.0464278 2.3672464 0.23835106 0.6099871 -5.9853196 3.005932 4.131912 0.6240699 2.9565148 0.97044754 1.5993187 2.2081447 -0.7871375 -0.22056553 1.4108399 1.6734195 1.151489 0.56377894 -2.7265854 4.672475 -1.2477129 1.25905 -0.045055967 0.957133 -0.83734715 -0.24693298 0.4645249 -0.14299037 2.1784267 1.8458993 2.846521 -1.2056785 -4.2619386 -1.1811492 -4.4944434 -0.88866746 -3.7647343 -3.0715382 5.1559296 1.322191 -1.3850728 -1.6215029 -1.8528659 0.21802539 1.9287183 -0.969004 -0.18860841 0.42315334 -0.53769183 2.8456736 -1.3771753 1.9895554 0.6415864 1.2135409 -1.6485068 0.9243538 1.7446378 -1.240665 1.460075 -1.0450671 -0.11465297 1.9027379 3.431422 0.6413667 2.0916963 -1.691509 -1.1480066 2.3385599 0.56565946 -0.36341435 0.81030166 2.2775075 3.3955464 0.68606853 1.0703222 0.99879676 2.4685385 2.7059512 1.432433 -0.86234635 -0.56568855 3.0898046 2.106874 -0.89965683 -1.2431072 0.5346779 1.5220902 0.9641521 1.1678014 -3.611817 -2.425432 0.23445791 3.0630274 -2.6414204 -0.69141847 -1.9733012 -0.16676366 -2.4742715 -2.0010326 -1.3074609 -0.5413237 1.1894214 -0.943685 -2.1121762 2.3270757 0.9729093 0.93259096 1.2605432 0.58145845 1.2078687 0.17644018 -1.7515336 -1.5194721 -3.0343232 -2.5808642 0.7795774 -1.9967839 -0.24399601 -0.36799678 2.0252085 -2.158807 -1.1758982 3.4422443 1.3374249 1.761357 1.0955391 -0.52235556 2.6067407 2.1349196 -2.859838 -0.73493534 -1.1492649 -2.6071126 0.40693563 -1.9409769 0.2732519 -2.7604003 -1.7500098 -0.6396524 -1.2547958 2.5941 1.747671 -0.974026 -0.01290087 -1.4637337 0.6560527 4.1424356 -1.3570145 -1.9093516 -3.008448 -3.290897 -2.0318086 -2.8837569 -1.2641889 -1.4317827 0.13592696 0.0032583177 -3.3544283 -2.7988238 -1.310199 1.4882495 0.13332686 -0.24932495 -2.3669548 5.767513 -1.3882413 -0.18360412 -4.6753936 0.22263703 -1.5392419 -0.027152106 2.182582	3-quinuclidinol is quinuclidine in which a hydrogen atom at position 3 is substituted by a hydroxy group. It is a member of quinuclidines, a tertiary amine and a secondary alcohol.
70697754	4.0546513 4.5381713 -0.5634035 -2.936386 -7.6339283 -6.6921782 -4.3692274 -3.133725 6.7066994 10.83172 9.266841 -7.859366 -5.5125136 15.707039 5.5571146 2.8739898 17.086004 -5.1232424 -14.584333 6.996029 -4.915907 -19.673727 -11.451808 2.3831832 -10.086087 4.177003 -0.88644207 16.598953 -0.565068 -10.685296 3.0760713 0.90534246 -2.6068141 7.7962623 15.269728 -0.77292 -3.0627081 9.146159 -8.842276 0.10821431 -10.178377 8.136428 19.23284 -5.3657875 -2.6971948 -2.8871222 0.18681726 -0.051616848 -3.754504 7.317571 8.226791 -9.765137 6.31736 -1.0110654 4.031725 13.605215 -2.7861888 13.979223 -1.6310505 -0.285662 11.102293 -8.670323 -3.895067 19.857302 -6.9020634 -5.7715955 4.0563264 5.8875995 1.9607875 -6.518945 -7.678234 1.0034928 -13.122298 -1.8702362 7.353263 -5.565077 -1.0237564 14.003845 4.410381 7.3574986 -5.579129 -2.758188 -0.55459213 10.007693 4.072838 -7.7413697 4.6123586 -7.0881143 13.661703 -3.2992425 4.496999 -1.1744322 -5.20102 3.6270096 -1.7548926 8.546704 0.27580371 5.692479 -7.973131 -5.279508 3.849156 -13.226072 -8.245241 2.077369 8.246799 8.411086 -8.657544 -12.296506 -5.046313 11.206069 -10.821231 6.9152846 3.8901138 -3.0110471 12.880736 -8.472718 0.7464014 -1.4640322 7.475818 10.595434 2.8881776 6.560528 -6.1559243 -2.674431 12.8708315 -16.240095 12.33082 3.9571056 -6.558828 11.244212 -0.110914275 3.264212 -15.985141 4.80074 15.762501 6.647122 4.3778276 2.2823887 16.03098 11.541281 -8.137467 0.6510042 0.8681606 4.4059644 3.7167487 -11.227945 -11.152167 7.280874 -6.4766316 -0.16733228 -6.514785 -1.7740865 -11.008866 4.7025876 6.8130097 -0.71510285 8.608476 6.9980044 11.572099 -6.8072352 -6.507315 2.7492537 -7.2888517 -2.886842 -14.171277 1.0602331 15.526972 4.813918 -10.795351 -5.2080674 5.2698426 10.414994 0.86300296 1.3017385 -4.652011 -3.7995317 1.4120076 10.465542 -3.4843695 2.7247872 -8.80132 4.07061 -12.645987 -0.3170088 7.4264574 -1.3338271 -9.162712 3.194508 1.9307313 0.37238395 11.638205 6.9361095 6.1855454 -7.5905867 7.9598193 1.3859849 11.340479 -1.8541839 3.1315143 3.8979197 3.4976423 4.0480804 7.2464304 13.341251 5.249158 5.1016665 8.219324 -1.713024 4.538678 7.748329 2.7864428 -1.9474069 -9.735273 -9.824898 4.3281817 2.367712 0.97316664 -2.4382083 1.7340577 3.62901 5.5554233 -6.160464 -6.130196 0.47660187 -1.5538929 -13.0872345 -5.1912065 5.1259975 3.3178918 8.08455 0.024033532 1.9287574 5.060313 -5.406649 1.2271591 3.742557 4.161957 -0.44971383 -6.8973613 -15.52852 -6.04885 1.8546472 -7.6956587 3.9031126 -6.1908836 -3.846729 -1.5719745 7.40087 -4.345142 -9.852575 3.4436357 2.0099328 -5.3447547 3.9407935 1.914639 11.227333 5.782853 -5.8481226 2.8003232 1.5223298 -12.592716 1.7866538 -8.358272 -0.28027886 -5.424892 -6.280887 5.0005097 -2.0259695 6.9893465 -5.1898565 1.8862596 -1.9639763 -5.113545 13.387311 8.611163 -0.5936754 -3.986691 3.3413293 -3.5333865 -5.771758 -14.617994 -4.2477975 -0.63224566 2.381759 -0.2649352 -9.391813 -14.434053 0.46001723 13.324836 6.4075713 6.816282 -5.8783693 19.830042 4.7507725 -7.965043 -18.453966 0.87055635 -5.59501 4.7602525 8.876677	Salvin A is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 5 (the 2alpha,3beta stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a triol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an ursane.
71581184	1.9458823 7.1154 2.9103096 -13.670564 1.543473 -10.250919 -4.3307815 8.863709 -8.773632 4.256206 8.52906 -16.17726 -0.49281183 -4.049471 -3.5026202 -5.880755 -4.3308325 5.2621665 -15.525105 0.23613057 -12.101806 -7.9802003 -1.5215964 -20.716408 -3.993243 12.324846 2.4636106 12.44315 -8.820133 -10.169443 3.2879813 -9.175102 -2.743582 10.434067 11.468457 10.093916 -9.149655 20.611336 -5.995411 11.953885 -4.274479 -14.499259 -1.6252619 -3.806199 -16.31494 -0.94380194 -4.065938 6.996323 -1.2354723 13.256207 11.178807 5.7685456 9.003999 8.457636 8.272074 -10.092269 5.219658 -0.11954783 0.08565223 -5.8719 -3.41095 -18.280361 6.3259993 20.048626 7.511355 1.2355479 1.416913 -0.8700525 2.114843 -2.4763582 -1.2921896 0.21390525 -8.72186 8.149802 -5.396891 -0.10884455 -2.8279178 8.475154 2.1066632 4.0137563 -12.256767 -3.2419853 0.16623114 11.369296 5.0807605 -3.402476 7.327882 5.7470803 20.860847 -7.534524 2.723782 7.7136126 6.6437917 -1.2824211 2.6378548 1.7702078 0.7181335 1.9691974 5.1537027 12.3931265 8.69758 7.5528903 -8.321755 -2.5363262 -10.8535795 5.2207456 -0.65718603 5.9891586 4.296419 13.388426 -8.51589 5.3688016 -13.015877 -2.6621428 3.1795638 -3.7499053 -2.887772 7.498957 9.0149 16.06388 16.386927 8.235421 -12.919924 0.34863117 4.960604 -20.685383 12.023079 18.828447 0.7658056 7.9667873 18.986904 -8.3928 -7.6834526 7.7499576 10.684328 -5.637332 4.843031 4.0779214 23.495659 -2.648437 -11.744663 0.8015059 1.5303406 9.429237 18.013277 -24.50814 -7.628595 15.999601 -12.810513 2.070651 4.655875 -1.1879749 -12.542471 6.6704817 -6.87969 3.917459 9.383863 15.961302 22.341356 -1.7362478 -14.833856 2.4939036 -9.348002 -12.998301 10.747126 2.3125796 11.558488 12.042406 -6.790856 11.021416 4.539368 15.506319 -1.9188477 0.28023517 -5.6024284 -2.5671394 22.26285 12.286216 -21.964085 -24.41539 2.041887 1.4227183 -8.154282 4.7082667 11.868361 7.2601476 -2.2885716 1.8724394 9.360443 16.210663 5.241736 19.647453 -5.3127794 -2.6361265 -0.3440915 1.833273 1.3487579 11.6280365 7.833867 1.5309728 -9.153482 -0.6170383 6.216559 6.8541 3.3529415 -12.149052 1.0177824 1.0806068 1.1612093 1.082608 -3.233937 -2.908115 5.934289 -12.069289 -1.2817016 1.1585212 -12.093169 -1.3551188 13.138928 -6.147901 -5.380232 8.005492 -6.9064445 7.442649 -27.720488 2.808569 -7.8554564 2.3626587 -12.479736 13.790178 -0.32415318 3.1462288 -10.554819 -6.5829515 3.7379766 -1.408608 15.8217945 1.8024905 -7.2528396 1.6006677 -2.0469098 -4.2740793 6.16987 -4.3862586 8.739322 6.0043216 2.2409787 -5.0999494 -7.1013937 11.038783 10.419835 -0.3013457 -1.3556063 5.649393 1.5594083 -6.1061444 9.394862 -10.63734 -10.109911 -3.9917133 3.292885 -9.094228 -1.2328626 -5.1320314 8.663341 1.0440546 2.0235672 -8.4056225 13.145911 -6.3758984 -6.498523 -7.3182526 -0.7404512 3.1656373 5.099915 16.662031 -5.8921313 -6.112278 10.093233 -6.03505 -9.142139 -0.4769862 -3.5639248 -1.8256706 16.649874 5.321875 0.037249207 0.77235997 11.754397 8.728595 14.205682 3.6017804 11.793751 -4.3531027 2.896658 -14.983963 6.1608186 -0.1851923 7.340236 8.574018	N-octadecanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
73145	8.179556 3.5663671 -0.7424214 -2.6725833 -6.253554 -1.172034 -6.0852695 -2.3444967 4.1994915 10.677575 12.989563 -10.201689 -4.2842956 17.121822 5.8456717 0.6033373 18.637735 -3.9611037 -9.005964 5.4334364 -3.7766356 -15.98385 -10.244443 3.0188386 -11.067939 5.0229864 -1.5015404 18.800606 -0.21435633 -10.575558 3.845109 3.6282337 -3.8308215 7.31061 14.189024 -1.0072352 -1.8075097 6.1890154 -7.9111204 -0.87362325 -8.453119 6.2357125 21.838469 -5.092223 -3.056233 -1.3778203 1.1768035 -1.4351828 -2.6326072 4.2439337 7.3578205 -9.7977495 5.7702723 -0.27327523 1.6005539 13.93686 0.10732925 12.070216 -1.6142781 -0.7741675 11.411211 -10.25723 -4.7557774 18.82262 -6.323059 -6.7863927 2.7436492 4.884138 1.4110363 -5.3991084 -9.363902 -0.6360764 -10.588412 -3.1381662 7.713008 -5.3069725 2.6643684 13.77396 5.107084 6.035703 -3.517742 -1.5374786 -1.2307191 10.837013 3.5664282 -6.2181773 3.7658756 -8.563249 13.887111 -3.4321375 6.724705 -2.3485513 -5.883516 3.0315409 0.45117915 8.1233425 -1.0332055 6.1946807 -9.4381275 -4.6019635 1.2406149 -15.150625 -5.928836 3.4516575 6.575052 9.014563 -9.308437 -13.416139 -4.8099813 11.675979 -11.206224 8.802217 3.9021204 -1.9165523 9.038989 -7.016388 0.32101518 -4.0674944 7.10423 12.0599785 4.366514 6.569841 -3.4775634 -2.1082995 13.319306 -14.65353 10.8885975 2.1027517 -4.0796165 10.43625 0.32087973 1.8828146 -12.611267 1.6243815 10.365069 7.1965594 3.9138117 3.6527307 12.623236 9.69821 -9.014925 0.4285408 2.5630503 5.575693 0.7466894 -9.790407 -9.89106 5.3200903 -4.5229816 -1.0576463 -8.848441 -4.036354 -8.279201 4.18393 8.519135 -2.3523128 4.167254 6.509066 10.408321 -5.8720984 -3.864292 3.1230466 -7.307558 -3.699118 -17.306896 2.7328486 10.690375 2.5613816 -7.8604426 -5.855793 3.927148 8.451142 -1.3458006 1.7204729 -3.946031 -3.9922647 -4.2219357 8.580811 -2.449291 3.1741672 -7.5239444 6.457004 -9.443274 -1.0488316 7.834645 0.46057814 -9.543016 3.4378805 2.536599 1.6333514 10.170912 5.6684594 5.2462764 -9.9648905 7.7494793 0.1896545 9.248794 -3.3989725 2.586118 4.4751816 4.785668 4.9536743 6.812108 11.425467 4.5545583 6.1241183 9.227156 -1.4443357 4.066043 7.011045 1.0372869 -1.2770486 -10.658477 -9.662264 4.0174446 1.3763822 1.2119442 -2.584446 1.4336429 4.337094 8.664943 -7.299724 -7.432982 -2.411828 2.0519953 -13.612607 -3.3248637 3.3956895 3.1434197 10.32732 -2.2316098 1.4256501 5.6543818 -6.8563185 3.2833087 4.5655646 4.569653 -0.8314709 -3.5757627 -15.570013 -7.323109 1.6584005 -7.561661 3.4033296 -10.175908 -2.8285446 -1.4560409 10.135985 -5.664396 -8.108919 0.32940543 2.5548851 -3.199602 0.5115061 0.94394463 12.762209 6.5050054 -4.9014573 4.2911496 -1.2883109 -12.230977 3.8801892 -9.172031 -0.008244082 -5.23629 -7.791486 4.1744237 -0.9537151 6.777205 -4.933282 1.8293215 -1.7661406 -5.4380608 15.033298 8.427087 -2.2877235 -3.7085714 4.2381673 -3.742937 -8.544417 -14.937222 -3.8032293 -0.28176826 0.79880154 -1.785633 -6.840249 -16.341219 1.3820364 12.621737 6.3296175 7.6781344 -1.7961833 17.64167 6.860457 -7.4263954 -17.0063 1.1195314 -4.2534785 2.611265 8.707625	Beta-amyrin is a pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most commonly occurring triterpenoids in higher plants. It has a role as a plant metabolite and an Aspergillus metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
25010744	-0.7815624 1.743615 0.31768155 -2.7999713 1.8726126 -5.0453424 0.28053078 2.4234986 -4.8070745 4.125355 2.3796055 -6.363904 1.1335006 -1.0562185 0.9459472 -1.4665059 -0.48409477 0.25896534 -7.035799 2.170622 -5.5709267 -3.7736948 -2.0844839 -9.342981 -1.6025283 7.0270576 0.29587954 6.239854 -2.5658014 -5.5948997 -1.3949803 -1.6871111 -0.5746202 6.4565425 4.901233 3.4043496 -5.8212786 8.841826 0.3433317 6.467823 -1.7479533 -5.3220024 -0.61894834 0.5778123 -5.841846 0.7108032 -0.3541422 1.0051405 -1.3377692 4.549453 3.4983752 0.8186936 3.5238721 4.17952 5.401395 -2.578703 1.7470031 0.91369075 0.019939885 -2.2210023 -3.2109616 -6.7329535 2.992182 8.805297 -0.20050666 0.7204692 0.20650125 0.15184897 -0.5000557 -0.64793783 0.91631544 0.9473022 -4.9100413 2.4913392 -2.2499275 -1.4322597 -1.2992462 0.5260437 1.1372005 0.3538878 -4.9184422 0.01449877 -0.9677631 4.926203 2.247062 -1.9147625 1.0266598 3.406021 5.1310954 -0.93592876 0.98837256 3.9802928 2.0279565 1.1989087 -0.82218546 -0.5548146 -1.0234779 -1.6003667 2.9521785 3.636093 2.7252827 2.6658213 -2.4898934 -0.47267655 -3.1651046 1.5030599 -0.651476 3.120237 0.5815541 6.75333 -3.7938993 1.1697862 -5.9542136 -1.0958449 -1.443367 -2.1932502 0.3692654 3.2900221 3.1792715 6.3812666 4.996853 3.476303 -3.7729945 -1.285993 1.9163789 -7.2719493 6.5909443 5.5778623 -1.3056822 3.048796 7.839051 -2.9823804 -4.27645 4.9363337 3.712372 -0.8075716 0.9248051 0.8908246 9.335278 -0.78134394 -4.9595275 0.45873958 1.268406 4.630242 7.3223543 -7.580824 -2.2422097 5.528989 -5.217477 1.227881 0.45051298 -1.1674794 -4.8076515 2.9669204 -2.509436 -0.38241535 4.3774633 4.6745677 7.7506022 -1.0777485 -6.8957477 1.9126676 -3.7932968 -4.6438255 3.0432258 -0.89495564 5.5630817 7.4598446 -2.922858 3.3380625 0.4013889 4.0419555 -0.1957292 1.8596148 -0.3574213 -2.801764 9.865809 4.701637 -8.740127 -8.06259 2.943621 -1.0571293 -3.7775393 0.7462872 5.469116 2.7956228 -3.883631 0.20480219 3.8234046 4.7530746 4.423588 7.2530913 -0.48076743 -2.0202475 -1.3978623 1.4826975 0.99651134 3.1402097 3.3544893 -0.5603808 -4.1921477 -2.1178348 2.4001868 3.055292 -0.6030775 -4.8315744 1.9866885 0.97874343 0.81074727 0.8107068 -2.082595 2.0082817 3.6091807 -3.8296082 4.182033 0.5700856 -6.1186614 0.2949758 5.303663 -2.174699 -2.3966327 2.6924171 -3.112394 4.0163193 -11.8897 0.21979807 -2.2732096 1.1017768 -3.325031 4.026339 1.1469702 2.581629 -5.1242146 -2.6022081 1.0202315 1.7802898 4.9437084 -0.3878099 -1.3722157 0.650108 -0.19966455 0.8413231 2.1355855 -1.4875724 0.4630436 -0.8102722 2.559835 -2.786418 -4.0214753 2.6717281 4.8141966 -0.63526964 -1.4434377 4.2797775 -0.425254 -1.4776379 5.0247407 -5.978365 -2.7030864 -0.6492742 2.0576918 -3.9179342 -1.6749737 -3.751477 2.6780097 1.4110235 5.1734185 -3.004866 6.864592 -1.223506 -3.0797536 -1.836899 3.2404342 3.607794 3.9184318 3.3960874 -2.655302 -2.927374 2.0439215 -5.000668 -4.380681 -2.2576292 -1.5711668 -0.35104012 5.537289 1.7088892 1.7574096 -0.008858807 4.129393 3.173846 7.0538015 0.13981056 2.9157197 -1.8213935 0.12004019 -4.813484 2.8100014 1.3358549 6.0134487 1.3288605	N,N-dihydroxyhexahomomethionine is an N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. It derives from a hexahomomethionine. It is a conjugate acid of a N,N-dihydroxyhexahomomethioninate.
136084724	-1.3427377 4.8216214 -2.540415 -3.8677895 -1.4323103 -5.7267222 -4.8295684 5.4143906 -1.1543102 3.7569575 4.9203663 -9.387761 1.7054244 5.0297046 1.6454284 -3.1625164 -0.73906684 -0.10554831 -11.195804 2.2892985 -6.547248 -3.1862717 -6.6326175 -6.2718196 -3.7576432 0.12763324 -0.6557516 5.9261136 -2.300035 -7.0798597 -0.23616157 -1.1546793 2.4795313 2.3126888 5.573293 2.1129386 1.1088406 3.4576566 2.8969917 1.2839786 -0.9009905 -1.6645756 -1.3468246 -2.39104 -5.957876 0.91106397 2.8305135 -0.71064055 -0.77249604 2.3224542 6.518442 -1.8554628 3.1819117 5.336892 2.9762259 -2.3592572 -0.39862224 -5.3927536 -3.7859583 -4.171855 -0.6348494 -3.0926504 3.4353118 4.508457 -5.02184 3.0432625 1.1464318 -0.015557349 0.5460563 2.5691113 1.730775 2.484025 -6.674467 -1.740298 -4.2846203 0.8780383 -4.210107 2.9809864 3.153885 4.5965853 -3.2094834 -2.6259203 0.80737126 5.71089 0.35837597 -1.2732801 3.7667074 0.89672685 4.0022306 -2.658019 -2.8592849 -0.9849731 1.1007311 -0.45173144 -1.8423353 2.3292258 1.5547844 -1.7867501 -2.0714645 -0.3807075 0.30101648 -0.122685455 -4.639586 -1.5879284 0.98718727 -1.6771375 3.6587415 -1.0637791 -0.84050983 4.7376113 -2.517249 -1.5881103 -5.8867908 -1.9052781 4.2962885 -3.3375795 2.9910722 2.03233 6.4127793 6.953837 4.167755 -1.0021181 -5.4200215 0.86624795 2.9860902 -5.3396983 9.549747 7.13698 1.3668544 3.6548638 7.469209 -0.68645245 -8.144641 4.8339252 8.667257 0.3077932 -0.22981763 -1.9153271 11.639588 6.2254043 -1.679879 -0.7841169 1.8319459 7.559366 8.758497 -8.953044 -2.855292 6.064021 -8.018343 1.5997514 3.0123074 0.13189638 -11.274158 1.2563562 0.43789282 -0.92223597 7.2592263 5.4185104 5.4341497 -4.6456666 -3.9981687 1.2480747 -5.538194 -5.211601 2.1544693 -8.883918 8.369234 4.164398 -2.5356355 0.66183037 -0.8322414 1.2958652 4.0930533 -1.4536426 1.8526127 -2.838334 4.8408995 2.2968388 -1.8983638 -4.483127 5.263822 -1.538671 -2.6848342 -2.3602366 7.21663 -0.777403 -5.142662 2.4268732 0.08289288 -0.12891212 10.132234 5.179124 0.49135673 -3.070826 -3.863924 0.76981694 0.6348007 -2.003283 0.6621548 -1.4565935 1.140821 -4.9138083 3.471504 3.1921043 -0.20492195 1.7227508 3.6300714 -4.5707526 5.687034 3.5086136 -0.66534495 4.9133816 2.8915896 2.4541283 5.157448 3.6839778 -0.066646874 3.2504966 0.3559475 0.36612278 1.3165742 -5.9514356 -4.50246 -0.37573174 -9.978143 0.6104375 0.045305878 -3.6621125 -0.49882337 -0.8629712 -1.7928584 5.5888386 -2.2519608 -3.5373793 2.2395172 0.589536 2.5903497 -0.8026007 1.0078044 -1.8951334 2.3543072 -4.777095 -3.7040818 -1.2589374 1.4941342 -1.3139981 2.2364159 0.085630566 -4.0406365 1.6774149 5.5341053 3.461136 3.6282456 1.7742822 -2.9929106 1.2699028 2.8601637 -8.758593 0.18346526 -3.191265 -1.0517591 -4.507409 -3.4042692 1.7906268 -2.3471866 2.4192712 1.2987416 2.9823563 3.1759472 0.095316805 -2.2826371 0.5161376 2.514528 6.1121073 7.4428363 -3.2772634 3.5042505 1.0277926 -0.89494205 -2.546935 -4.6833897 -1.6627033 -3.9730906 0.29294348 5.562564 -4.218761 -0.03890222 -0.021846756 2.9664702 -0.9505738 6.6576123 1.322485 4.6481214 -3.932673 0.0057680756 -4.690271 0.18649241 2.65016 2.0731993 1.1940056	Discadenine(1-) is an L-alpha-amino-acid anion that is the conjugate base formed when discadenine (a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position) is deprotonated. It is a conjugate base of a discadenine.
15983958	3.8587945 5.5086617 1.1900232 -1.9795463 -0.22346854 -5.091745 0.29278356 4.7534504 1.8147206 3.9859047 6.56862 -1.9655697 -0.122379035 2.6423123 1.515516 -3.8977697 0.6095551 0.0031654537 -6.269913 0.74875283 -3.6522014 -5.003503 -4.750745 -2.4840255 -5.037721 -0.46896964 -0.1718815 5.4028034 -2.7655056 -2.8281121 -2.0600271 -0.5989064 0.23068595 1.25692 5.9694824 2.4732952 1.7633872 3.480833 -0.836114 -1.1145259 -1.8397394 1.1634331 -1.1696429 -5.140541 -3.691112 2.3181279 3.3054082 -1.2980099 -1.2817693 -1.2382972 8.000168 -3.3165057 4.4196224 3.7217531 5.5480833 -2.3403509 -1.3028822 -2.573179 -4.9978786 -3.6682703 3.1836216 -2.1319494 1.6429467 4.2042027 -0.4485039 1.9590653 2.5498283 -1.9711943 4.285861 -0.98000073 1.7405695 3.251617 -6.934261 1.4422233 -0.58059144 0.5815728 -6.6012487 1.3981806 1.4841094 -1.6123843 -1.9077443 -3.0321245 -2.3662724 -1.4484229 -0.6304284 -0.26424283 4.479651 1.4422795 3.529564 -0.016488925 -1.4379616 0.40162078 2.8998616 -0.5489407 -3.795245 1.5907902 7.07273 -1.2831322 4.1490445 -0.59424436 4.8923445 1.7206467 -3.5517395 -1.7958558 -4.0131993 -1.0268912 -0.16063786 -2.7136197 3.9890835 4.675673 -4.8953223 -1.7384598 -3.111914 -0.104638115 4.410664 1.0726398 -1.6221068 -1.8118966 3.4538498 2.3853223 6.111768 -0.13946563 -4.6350093 1.7648823 1.9201194 -7.52296 6.3789363 5.768184 0.64244866 5.3792663 2.251858 0.8097465 -5.9782667 3.8605728 5.578869 0.62475914 4.9193673 1.1488667 8.099044 3.9819202 -0.5278275 -1.1260082 -2.6965907 3.7814124 5.7389293 -8.393319 1.3128042 6.533091 -5.1394386 1.4363667 1.2673478 1.9240417 -7.894485 -0.8855383 2.5632641 1.4535437 4.0156136 7.153568 5.655678 -2.0405147 -4.04136 2.6067393 -4.8626113 -2.916241 1.6170417 -3.1755862 3.3587818 2.4617014 -6.878318 0.41900986 4.51771 6.993228 1.4609438 -1.2125785 -3.000194 -3.079068 7.482217 4.303762 4.1631317 -1.8581979 -1.826524 1.3467679 -3.8795948 -1.8369201 0.78600335 -0.2410168 0.23614238 -0.5430138 0.7736632 -0.6291579 1.0549951 7.1719956 2.499713 -0.54917645 -2.5361068 0.21267644 4.0399885 -1.4065261 -3.3851006 1.0262629 -4.721874 -1.8185959 3.663291 5.616788 2.2373877 2.173145 0.34925532 -0.18102068 3.7145061 4.3870883 -2.1549876 -0.81589997 -1.5922047 -1.5326678 -1.4648219 -0.28476048 1.7397194 1.4828876 6.475957 1.388125 -2.0296686 0.6061809 -2.5494387 2.2442527 -2.8773785 -2.1134434 -0.8600626 -0.078263074 -0.8552643 -0.235836 -0.7480387 4.016307 -0.78225094 -1.8855542 1.1458958 -1.2668152 3.6134968 -4.1275 -1.8872794 -2.975289 2.2007365 1.7929084 0.7436095 -4.09734 3.7755384 0.869918 -0.29044682 1.2271475 0.96977043 0.71965754 0.7680985 0.21105182 1.7472196 -0.38043034 0.6873579 0.7872932 -0.17698686 -4.1353436 -0.56178904 -0.5255286 0.054220423 -1.9450912 0.15334249 -2.0215147 2.4085994 0.12253581 -0.19520102 1.243791 1.7628422 -1.7956648 -0.7530544 1.7008296 4.5694594 -1.960069 4.3246026 3.2168016 0.70877624 -4.6894703 1.3412467 2.4682465 0.6137544 -1.1167462 -6.0934014 -1.0953392 2.7855768 -3.3499417 1.0764068 -2.1491559 1.893343 0.602725 4.952532 1.2720183 2.1256669 -1.507541 1.2567403 -2.504336 -3.9031644 3.3786454 2.2554014 3.3241923	Prenyl diphosphate(3-) is trianion of prenyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as an epitope, a phosphoantigen, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a prenyl diphosphate.
21114947	1.9485972 8.293627 2.928029 -3.0976272 -2.5029767 -9.088618 -2.5141475 3.2884028 -0.065794826 2.7348123 6.1767664 -5.325668 -1.9465171 1.3138121 -0.49003556 -1.5541505 -0.5389405 -0.32437092 -9.284184 3.5791037 -6.722314 -6.7446394 -4.100796 -4.360389 -5.1951847 2.6411753 1.4698359 4.1216598 -3.1625137 -5.6822915 -0.9309313 -3.5121903 -1.1405798 3.6330464 5.5185714 4.8524218 -0.9488085 4.985495 -3.0983095 3.1406183 -4.8201065 -0.5186338 -1.4705932 -3.0344858 -3.4733093 3.0791683 1.8647776 1.5450969 -2.8996816 2.318152 7.0656605 0.28864655 2.9219716 2.2292924 5.051254 -0.7821904 1.4716245 1.1870768 -3.2764697 -2.7521815 0.7795331 -5.143018 3.5084357 4.733892 -0.26274166 0.68766713 3.7769785 -0.05925539 0.3536393 0.5320405 1.4269333 5.0197234 -4.1757293 0.9062854 -2.6087866 -0.28994697 -4.8576846 1.5148271 0.80740726 2.553445 -2.837441 -4.76708 -0.6558612 0.3769409 1.1103283 -3.6374784 5.575239 4.3881726 6.266188 0.30946058 -0.73467636 -2.252934 0.9585721 0.36728844 -0.58108675 4.4138594 3.858707 0.016031336 -0.58071715 0.98267233 5.071754 1.8100121 -4.472775 -4.252727 -1.8566842 -4.0150948 -3.1078267 2.4108803 1.496019 3.0111802 -2.9087408 -4.350631 -2.7492402 0.11005582 5.463138 -0.09885812 -2.9237034 0.19257727 3.371626 2.8499136 4.39959 1.3833255 -8.93768 0.20059994 1.6366706 -4.116561 5.8568115 7.9274364 -1.08332 3.0825036 3.5137599 2.4163482 -5.307258 3.6459625 6.7905383 -0.48689848 2.0899694 -0.41795543 9.2745695 0.732339 -1.7210277 -0.9567452 -0.8853882 4.304424 7.580537 -8.11495 -0.04644978 5.61176 -1.7713757 1.3006798 2.4498029 1.5588925 -7.3556805 -0.85285157 2.0810258 2.7723582 5.7231073 5.8129363 5.595582 -1.2496526 -4.662522 1.7690014 -3.2124636 -3.756832 1.7835901 -1.9303908 7.442025 -0.09293869 -4.527101 2.3799512 1.4288495 6.054853 2.9001122 -2.949446 -3.1634219 -0.5344594 8.836312 6.613716 0.4936831 -5.8040395 -2.0600212 -0.15161471 -5.439701 1.0194411 1.3259577 -0.4741528 1.2342933 -0.019760668 3.5266273 2.2476208 2.088894 6.7488465 1.5469543 -1.1712611 -1.0099888 1.7573961 3.599514 1.1606908 -2.8721035 -1.4575464 -3.8240511 0.5303582 4.2252154 3.8452306 4.0560637 0.6648475 -0.3991645 1.6136277 4.0216217 3.334436 3.1013563 -1.7875913 -1.0346267 0.44656774 -1.4859688 1.460359 -2.0288997 1.68419 6.8057456 -0.7755603 -2.2924013 0.26476142 -0.93445516 3.4351983 -5.6599107 -2.354358 -1.7165841 2.0480397 -3.639528 2.4370556 0.19766994 3.632374 -1.9358578 0.24184358 2.5921915 -3.7546341 3.6055598 -2.068304 -2.8570566 -2.6965702 0.91650546 0.06977298 0.8521614 -2.6002047 7.115276 0.37760633 -2.7526743 0.28018546 0.1696465 1.9004949 4.2038746 1.1917228 0.41506103 2.3314545 0.3439498 -0.6462762 1.1207621 -3.8134444 -0.86770713 1.7926623 2.030226 -3.1104574 0.9628274 -1.7263592 2.2064595 0.038641617 1.6315552 -0.35060024 3.852632 -5.051785 1.4066522 1.3110936 -0.790936 -2.0011754 7.9926987 6.902496 -0.37719896 -6.6241813 0.6108403 1.7623824 1.3719199 -0.9712181 -2.0718422 0.45447546 6.5693545 -2.548125 -1.3117322 -0.09419053 3.9140325 1.643603 4.9579344 -0.12785001 5.6238546 -5.6541524 0.058070064 -4.9076066 -3.5794508 2.2530255 4.4491243 3.900055	D-fructose 6-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-fructose 6-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a keto-D-fructose 6-phosphate.
71581248	11.536678 27.228836 7.7537746 -11.641207 3.8439517 -27.04709 -11.19237 14.082186 -6.001563 21.03933 31.34637 -17.218372 3.5715904 10.496666 8.776601 -13.204145 11.606223 5.5891705 -40.100468 14.199754 -19.151747 -16.818354 -16.499107 -21.463787 -21.996254 11.778235 5.911703 27.034264 -11.574141 -19.481783 -1.1368946 -8.012591 -2.8999035 17.372477 32.85153 14.729747 5.285183 25.017725 0.3424654 9.351902 -9.5274 -10.37102 -6.300364 -9.025617 -23.309 4.9308715 8.865279 0.625444 -7.6964 9.981061 30.30666 5.0460944 20.806713 15.464013 19.86715 -10.47695 0.10361984 -0.41395575 -8.9543915 -15.6940155 6.9010463 -19.656374 6.549054 23.240984 -0.1000545 0.32543862 10.217989 1.5213621 9.832904 -10.986953 5.773874 4.264675 -21.484291 6.84409 -2.1618152 6.9621553 -20.805199 15.528404 10.9829445 7.8046308 -10.27448 -8.390456 2.1052737 18.53411 4.696724 -2.5663548 9.389197 6.3542957 24.169397 -17.395588 -1.8292769 1.3118314 14.968967 -1.1163036 -11.255074 -0.58792853 13.142096 0.08751836 6.2715793 6.806331 12.948894 8.599894 -14.886178 -1.7335943 -10.402594 2.7139192 0.102123454 -1.3773766 12.927075 27.2536 -22.235678 -4.58331 -22.570505 -8.239648 13.381124 4.203679 -12.6907 8.174563 20.090239 20.13104 33.072 -4.0422363 -17.00516 1.0751082 22.774376 -41.65662 36.5608 28.638351 -8.31521 31.80484 20.89994 -8.540755 -20.398804 19.268618 31.32368 -2.810371 11.792609 -1.6063951 34.112724 20.224392 -1.619091 -6.5806947 8.375292 19.672697 32.852894 -34.83196 -7.025853 34.637794 -28.424057 0.27266583 12.311981 -1.0818772 -31.734543 2.9758625 -7.228373 5.5594463 14.325599 26.871975 34.20792 -14.016764 -22.113575 9.513723 -19.598402 -14.11148 19.314762 -9.769249 25.337822 21.422298 -20.178192 3.7974925 5.6058397 17.494568 10.047616 -2.7509708 2.5729299 -3.48624 32.39157 10.55949 -3.5487769 -7.399585 1.2810187 3.3417485 -9.880721 -4.1822696 18.170694 1.2270882 -6.8367915 -5.400787 7.3846087 5.487017 14.788208 21.242516 4.0239573 -4.5946736 -3.652894 11.14221 9.588768 -0.42518446 2.9727888 1.6978505 -6.5291505 -7.952817 12.422579 14.907704 7.2688327 -0.49514377 3.3326705 -9.742725 16.234133 8.750954 -1.851602 6.551374 8.374781 -5.5748005 3.666751 6.134572 0.57837796 -1.4847065 17.026138 -4.6721087 -6.4015493 2.2724924 -14.794457 9.158249 -30.442402 -4.3364806 -12.592319 -3.933783 -3.1099494 2.4244606 5.044399 14.057803 -4.679265 -12.204751 5.3377223 2.288182 27.352915 -8.5819645 -10.348951 -12.171423 4.530408 -1.2192135 0.24115369 -9.361511 10.555909 4.652902 -0.2551102 -4.4368677 -6.813214 13.28962 22.527605 10.027887 4.8854065 1.2991686 3.1865323 1.7986757 14.75994 -19.277086 -14.649788 -10.593778 4.8773685 -11.447934 -7.6944146 -7.4891515 8.259453 -1.8088281 13.654723 0.31821388 18.294611 -7.971824 -5.519025 4.8787875 12.98222 1.3688626 17.852766 17.910698 0.03479455 -8.905178 9.284577 -1.4745253 -4.2690177 1.5293405 -12.943682 4.402429 19.702528 1.5190483 1.0043745 -13.912744 13.7500925 3.4047878 18.865185 2.3368254 18.335266 -7.048363 9.204493 -14.617557 -1.6242582 10.551691 4.7360153 7.5010843	(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.
54672239	0.6563544 6.320376 -4.678577 -4.7764764 -5.1368804 -8.082981 -7.9703617 1.6844941 0.49192044 4.4933248 11.617678 -9.9885025 4.015363 13.260505 5.83999 -2.4384289 8.389126 0.38974786 -16.258797 5.301755 -1.3467873 -11.920664 -3.472357 -3.5060096 -3.2527118 -2.6120162 -0.24668281 12.136858 -2.7364662 -7.5393023 -0.7684421 -4.09371 1.5769238 7.267101 4.7510557 6.262887 0.38681528 4.1198645 0.846275 -0.68593675 -1.3747662 2.935239 4.2500134 -8.765485 0.047537133 -3.183305 4.061068 -3.6968575 -0.3140384 4.885297 9.146413 -2.5489562 2.7660804 4.5758595 -0.98255557 3.8349204 -6.8644443 -2.20006 -1.443865 -1.2803206 1.4648503 -3.680735 -4.519084 6.217256 -2.5799403 0.12762453 5.0104704 6.6522856 0.16724852 1.383799 1.6303859 0.8391192 -5.4394073 -0.020361558 -0.39168093 -3.4679618 -9.004357 12.544178 8.86078 10.424786 0.04528621 -3.7552845 1.6700453 6.976356 -0.32105955 -4.5238786 0.26874322 -4.036872 13.9690275 -6.0375237 -1.4624608 -2.4909747 -0.06456515 0.32589355 -3.4844801 4.702984 3.6721206 2.7829943 -6.910669 -1.0291876 0.22176993 -11.191548 -10.357832 -3.054257 6.5186205 1.9005375 -0.025415577 -9.129311 -0.0776391 2.4460394 -5.877106 -1.312563 -3.813138 -3.4535625 7.306048 -1.2648605 -0.5938283 -1.2029983 2.862569 7.497112 3.134497 -1.983031 -3.9473705 -2.8707285 7.728146 -11.159236 8.663003 5.9713764 -2.2912805 4.7135735 4.0042996 0.5930785 -8.99984 -0.44018975 11.394734 4.947981 1.5415467 -0.654883 7.6750965 10.623647 -1.3140936 0.035765864 -5.023071 2.6459975 7.957414 -9.888945 -5.360445 1.6527362 -5.4655495 -3.0632048 2.604112 -2.367158 -15.17708 3.5788841 0.010041639 0.44063038 5.1139984 3.024999 1.4113126 -7.8997087 -2.7456906 3.8356302 -1.8178071 -3.7319276 4.0962033 -3.065277 12.09781 6.2472625 -7.7899384 -5.313248 -0.15165955 6.262716 5.2217593 -0.34728438 -1.6175346 -2.563061 5.4984465 3.7479293 -2.2562046 3.5159273 1.7464309 0.016542345 -13.424325 -4.7837586 2.4097624 -0.7203814 -11.95016 6.252834 -0.24520501 2.7646341 7.112865 3.7075136 1.889009 -2.5700612 -1.3825141 -1.231298 9.29888 -2.9797943 0.3724196 -0.09683931 -0.3855909 -6.2071104 0.7734413 5.1193194 -0.62541443 1.5033222 3.9065835 -4.8360686 7.4414873 3.764157 0.073752046 6.3952217 2.5114565 -4.015537 5.2521644 -0.66571325 -2.0703642 1.4434243 -0.24941093 0.30262154 3.3081455 -5.8731933 -5.1864843 0.040718913 -6.3878794 -2.7344356 5.3549185 -1.7682588 1.8424985 -3.6860566 5.2549543 9.527981 4.487794 -5.4754734 -0.54978865 0.6542852 -2.6467702 -0.8534763 -1.5688975 -6.845012 -2.6830528 -3.019395 -6.1556807 1.8529335 -2.216663 -5.2378736 1.3400793 1.3245474 -5.3927536 -1.0492874 3.6925998 5.147808 -0.8511088 0.46506533 -3.557189 -0.18537506 3.5548046 -0.846573 2.748005 -4.914975 -1.7131232 -5.372899 -6.8041153 3.6394596 -6.944767 -0.49118486 2.3595295 0.7318019 0.8173816 1.5528994 2.9906557 -3.762505 -0.9681737 11.304137 5.4565883 -3.946376 3.1194828 9.148303 0.6843035 -4.178301 -12.434818 -3.8506691 -3.7717862 8.63016 4.6196527 -3.2267644 -1.3647554 2.3634167 6.037141 2.8777542 2.153741 2.153653 8.203386 -0.024046894 -0.5692488 -7.010864 5.407333 -1.845707 0.24213229 6.617788	Purpurquinone C is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, a hydroxy group at position 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a benzoate ester, an enone, a member of isochromenes, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.
71627193	12.658524 28.14959 8.442661 -15.045244 5.308828 -28.75329 -11.944155 17.151394 -8.496557 22.28893 33.259518 -21.134966 3.968424 8.428189 7.721208 -14.960042 9.982993 8.870646 -43.54017 13.172866 -21.500341 -17.983189 -16.255142 -28.153324 -22.79236 16.327093 5.924952 30.678547 -14.329134 -21.051144 -0.38205877 -10.08534 -2.9798448 19.624332 35.557938 17.321695 2.1433563 32.224888 -1.1104298 12.818878 -10.620969 -15.531764 -6.5902376 -9.572641 -27.861265 4.448125 7.0724483 2.1936321 -8.018452 12.935812 33.41354 6.940721 23.478271 17.977598 22.090298 -14.644209 0.7140168 -1.1480637 -8.089581 -16.890026 5.6805573 -24.852623 6.481901 29.073275 3.727763 0.31508484 9.032684 1.0238063 11.054666 -12.215297 5.2742615 2.4878275 -22.824738 10.331966 -2.9662864 7.203987 -20.427773 18.078598 11.361938 8.110292 -13.7408 -9.192506 2.5442715 21.65703 5.677284 -2.4673202 11.221319 7.670953 29.703356 -20.275593 -0.33782035 4.9984837 18.018658 -2.1188722 -10.673659 -1.7511278 13.546519 -0.14900202 9.032376 11.444055 15.641335 11.375973 -17.03961 -1.6698177 -14.9075 5.666436 1.428463 -0.15632086 15.259772 31.626387 -24.207706 -0.5523778 -25.98556 -8.804408 14.163307 3.4433174 -13.168747 9.681396 23.002718 24.994707 38.750618 -1.7555401 -20.922682 0.92292374 24.440063 -48.539455 39.15682 33.283295 -7.2605267 34.29104 26.404232 -12.720864 -21.491808 20.802052 34.03048 -4.3686686 14.687267 -0.032594334 39.761253 18.970755 -5.2284813 -5.6812696 8.884913 21.826439 37.895298 -41.685886 -9.833802 40.03005 -32.283768 0.7247052 14.282351 -1.301442 -33.985043 4.327537 -10.500406 7.8146243 16.902994 31.821812 40.891026 -13.641604 -25.999813 10.517714 -22.488932 -17.59894 23.100096 -8.401947 27.382671 26.200878 -21.694853 7.450773 7.4142394 21.172792 8.977174 -2.6494334 1.4143186 -4.004944 38.526966 12.296951 -10.160311 -13.874958 1.779632 4.158074 -11.70832 -3.800995 21.536314 3.7141197 -7.6606183 -5.283437 10.266262 10.252207 15.711555 27.052834 1.8862501 -4.7623177 -4.2592816 11.958164 9.220274 3.175111 5.938792 2.5733232 -10.277855 -8.478063 14.05381 16.166101 8.2858515 -5.287101 3.7420971 -9.599104 15.914577 8.51614 -4.1224813 6.001 11.298502 -10.40166 3.5839627 5.199817 -3.2526085 -1.9583738 21.194403 -6.7182093 -8.131116 4.878958 -17.139381 10.95298 -39.30791 -3.2505033 -14.949305 -4.2676663 -6.4576244 6.790592 4.4171443 14.8733 -7.682739 -13.964265 5.2163258 2.456746 32.766544 -7.98926 -11.993183 -10.882362 3.8541715 -3.5184743 1.9173911 -10.644105 11.935065 7.0114207 1.3615553 -6.052116 -8.672968 17.163641 25.036577 9.023308 4.257707 2.4638617 3.6411247 0.4415036 17.183582 -23.405848 -18.382471 -12.7971735 5.1335635 -14.109735 -7.6084356 -9.614125 10.952768 -2.3609142 13.6918545 -3.6521976 21.809399 -9.3039465 -8.704247 2.8042896 13.360764 2.49605 17.369635 23.483738 -2.3587937 -11.313377 13.091666 -4.0411286 -6.771381 0.38940284 -14.704192 2.5613487 23.548756 3.6350625 1.7954867 -13.639242 16.618605 6.4123793 22.446068 3.6142128 20.458889 -6.3103533 11.034332 -17.692871 1.9626144 10.0147915 6.9081135 10.016529	(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA.
56955923	-0.68448156 2.6668637 -0.56438804 -0.8688322 -0.4696131 -3.765685 -1.8014685 1.3600091 -3.0812879 2.7339973 4.056173 -2.2008438 0.93434745 0.9068289 2.5484118 -2.6143682 0.022174262 -0.7709512 -4.089208 2.3388734 -3.1826348 -1.1447608 -1.1990047 -1.4203135 -0.821398 -0.34935802 -1.4467752 0.7661166 -0.8371686 -3.1892676 -2.214047 -0.8450627 1.3195127 1.6043828 0.15222873 2.0273287 0.66732293 0.30483785 1.4743083 1.6322619 -2.2484946 0.45630318 0.9984747 -0.39507565 -1.4574349 0.65306115 4.354017 -2.4015105 -3.7560577 -0.28371722 4.932487 0.13863923 1.5429641 2.018777 -0.12112889 0.79774797 -1.4203523 -1.5768816 -3.179082 0.17342104 1.6785203 -0.3525654 0.5165587 0.03501284 -1.0049056 2.7377408 -0.31583494 0.35159534 -2.0683424 1.2889614 0.045051187 1.5746896 -2.2839365 0.43513 -1.2433916 -1.5627872 -1.0664834 0.16479376 1.7940814 2.3395603 0.6655677 -2.225849 -0.7162664 0.91945326 -1.6218544 -1.6976323 1.3950492 -0.8376949 2.597064 1.5465372 0.1397382 -3.4798157 -0.98713386 1.247464 -0.13335316 1.0421543 1.7666326 -1.0782387 -3.3033433 0.15062273 -0.28383934 -0.48544693 -2.088717 -0.8558799 1.4354545 -0.5684367 0.289568 -1.0910206 1.6093104 0.6911572 -2.4811113 -1.1717509 -1.1306381 -0.94837165 2.011124 -0.65363646 1.3416393 -1.1978123 0.38848674 2.015554 0.6800745 -1.0998881 -2.8050456 -1.4000602 3.294485 -2.112906 1.094245 2.27499 0.9590974 0.23868549 1.7281353 0.42429397 -2.4886644 0.37748235 1.4299109 0.56581444 0.22006336 -3.9227815 0.7423262 0.63193935 -0.76644623 0.8616927 1.2198591 2.2701843 5.794456 -2.0435798 -1.173442 1.6367453 -1.5312312 0.08521329 4.0428557 -3.346941 -4.5226994 0.5065433 -0.1345882 0.47011155 1.4352272 -0.551628 -0.37062377 -2.3338883 0.32291597 -0.022523895 -2.4239607 0.8801882 2.7564685 -1.6584177 5.539429 1.636467 -2.3296022 -2.3231785 0.18811843 -0.81281596 2.7103794 -0.45164013 2.3921783 -2.0512288 3.916034 0.5542019 -2.8713489 -1.3535511 2.5785944 0.68166447 -2.550399 -0.85600185 0.4535566 1.1983572 -4.058915 1.2162955 -0.17301911 -0.4498223 3.7236252 0.43557432 0.2766163 -1.4892596 -3.3044739 -0.42056322 3.155089 -0.22089547 -0.04993107 -1.0714658 -0.6915635 -4.954655 2.2122931 2.7284398 0.046490945 -0.51288164 0.9566254 -0.2940705 3.7152674 2.6851482 -1.0831211 4.40875 0.5323899 1.4495915 3.070678 -0.13957109 -2.7528079 2.0975747 1.1116755 -0.98134094 1.5984474 -3.9992423 -1.4828411 -0.9317759 -3.2414298 -0.33135748 3.6870174 -1.3232845 0.18394555 -0.75603944 0.38435316 4.9560766 0.9429836 0.46558297 -0.39737964 -0.4866597 -3.2054548 -0.3273341 1.2695557 -1.0984341 0.54958117 -2.4664993 -1.5473871 0.48204872 -1.1576703 -1.6380068 2.175604 -0.6199993 -3.2218118 1.9746026 0.09723929 3.2663393 2.6894598 0.8097832 -1.4574113 0.4469342 1.4571353 -1.9462111 0.8847862 -2.31962 -0.8272597 -0.77373385 -2.9603097 1.1115516 -1.9826108 -2.1749113 -0.4318325 1.9345559 2.0914412 2.1888745 1.349776 0.3080061 1.3837205 4.450164 4.4175973 -2.1596315 2.896544 3.278944 0.59074163 -0.3404826 -1.897848 -4.125232 -3.5671527 3.0344012 3.8540728 -1.5435922 1.7502807 0.60494703 1.6028105 1.0268283 3.6639013 0.31863484 2.0210552 -1.5725216 1.3388262 -1.3388102 -0.14021778 1.2370931 2.2043033 0.62628466	Phenylarsonate(1-) is the organoarsonic acid anion formed by loss of a single proton from the arsonic acid grouping in phenylarsonic acid. It is a conjugate base of a phenylarsonic acid.
10932278	3.129873 4.548902 -2.1884632 -0.9070054 -2.1718183 -0.045522034 -4.162301 0.96574277 -2.1089451 2.2825673 3.8403723 -3.4657965 1.2623013 6.037595 -0.09712748 -0.8302841 4.656348 2.1599379 -3.8133185 1.339412 -1.6235911 -1.4972564 -3.2393663 -1.9669236 -2.0440845 0.27366006 -0.14807056 7.456126 -0.108247876 -2.8289175 1.1051298 -1.481314 0.4303448 3.4054825 5.1803274 1.3817915 0.7488488 1.3884312 -0.16200015 -0.37316608 -1.729594 -1.4946749 4.1349134 -2.2702627 -0.8380928 -1.2871826 2.2358673 -2.1298265 -0.9381529 0.44322157 3.4238248 0.31877008 1.6584486 1.9450321 -0.8189463 1.453351 -0.88989174 -0.46908325 -0.05743788 -0.45505482 0.52696747 -2.744079 -3.0106812 3.3351417 1.8724666 1.3053489 1.3795308 1.3987591 0.80550987 -0.47206914 0.9549396 -1.0700673 -0.104075 -1.2952232 1.7247423 -1.5343184 -1.3179126 7.856182 5.084539 2.969757 -1.8018687 -1.8245122 1.0585864 4.780656 1.4521034 -2.275987 0.38016716 -2.7993188 9.344073 -4.9790864 1.0440177 -0.9439256 -0.25023776 -0.5669434 -2.368058 3.260167 -0.4685058 -0.3641973 -0.44111884 0.5269146 0.90220034 -5.3879433 -5.2289968 -0.8740376 1.2308983 2.4685316 -1.3840834 -1.0510352 -0.71614397 2.3919935 -2.5516608 0.48435986 -1.1916685 -1.8214062 2.697735 -0.69808614 -1.9335972 -0.5634548 3.6048396 5.3443236 2.0333486 1.0194907 -1.412699 -1.2887822 4.0333066 -6.4190407 5.1114383 2.6503963 -0.45999804 5.043815 3.3219252 -0.28468618 -6.5563073 1.916347 6.4783716 1.9326535 2.196125 1.0189202 3.2501287 4.697944 -1.3587316 0.050024554 -0.437224 3.723093 0.8604006 -2.4217896 -3.5545607 4.1255994 -2.0950513 -0.7162651 -0.9896715 -1.5785618 -6.6523843 1.8002158 -0.30344653 -2.4748197 2.0746422 1.1513325 1.4731237 -2.4417 -2.222601 1.9965502 -3.9374375 -3.2685523 -0.45606935 -1.6224298 3.956189 3.18039 -1.1716886 -0.7311535 -1.6650643 1.7232587 1.8923628 -0.48155016 -2.0686116 -0.04890524 -0.010412544 1.7028797 -1.3813233 2.076246 0.5707783 0.57104564 -4.1683497 -1.120549 1.6595143 -0.3912812 -2.100238 2.1147091 -0.2184892 0.8009703 1.9119302 3.5784936 2.883249 -1.1439486 -1.3119512 0.2173601 3.5595596 -1.1855869 1.0045207 1.8863534 2.0491614 -2.5568917 1.5847147 3.2262313 2.0567763 1.8785027 0.19330469 -2.8249383 0.5267766 1.5307531 -0.180206 1.0111055 1.9615637 -2.2793465 2.8726785 -0.6862951 0.8863151 -3.1404839 -0.47498322 0.9738388 2.275752 -1.8675216 -2.108224 0.40160796 -3.2635689 -1.2321577 1.0752156 -3.3512878 0.28495866 -0.65877414 0.7526673 -0.6390442 4.581387 -1.2245315 0.9475173 0.86420375 0.81978077 0.07162467 -0.6955964 -3.5436912 -2.825607 -4.6409492 -4.2967815 0.7859864 -1.9718935 -0.007588744 3.3193338 1.2410889 -2.1826835 0.19574574 3.028072 2.5368454 2.2330124 0.72044677 -0.50454885 0.32341087 3.964549 -1.7279738 -0.9771378 -3.7605221 -1.5317833 -1.3930366 -2.5253286 -0.068902045 -3.818244 -0.839141 0.6485762 -0.9949795 3.1223094 2.451127 0.40734583 -1.8105353 -0.062279828 5.387146 2.3832393 -0.8383472 -0.5000024 0.8323425 -0.73217094 -4.0979466 -8.003483 -1.9140303 -2.6708758 2.6073737 2.6623135 -2.4154742 -2.4890776 -2.311476 4.645436 2.8619225 0.33828586 1.6602621 3.823447 0.22213578 1.9942114 -4.1016035 3.1958265 -0.2683406 -1.7957649 3.519803	Sedanonic acid lactone is a member of the class of 2-benzofurans that is 4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one carrying an additional butylidene substituent at position 3. It is a member of 2-benzofurans, a gamma-lactone and an olefinic compound.
74839	-1.9846561 3.307441 -0.44099683 -3.903302 -0.39065304 -5.8840294 -2.2239861 1.8252711 -3.0939898 1.4276397 3.293043 -3.1111405 0.49185982 0.9484325 1.322679 -2.201483 0.5271427 -0.51340616 -4.9352756 2.8090641 -3.7407558 -2.416265 -1.5400777 -4.105218 -0.45545015 -0.6515194 1.3261117 2.9843323 -1.4080249 -4.18279 -0.9374351 -2.1893961 1.3877255 1.7645861 0.04791825 3.534901 1.4638952 1.6928818 1.0765206 3.2593205 -2.0046406 1.7792926 1.1435425 -1.6416479 -4.2622695 -1.3835423 2.4974947 0.29505542 -1.7296394 3.641534 4.504806 1.1295717 0.92038375 2.8580265 1.5440363 -0.7976482 0.10745165 -0.7538645 -2.0421247 -0.29160985 0.042631 -0.80455095 2.0886202 2.0876164 -3.1608863 3.8100648 1.0433978 0.03796211 0.14219122 1.4494767 0.25387686 3.3440757 -3.8568811 0.5681087 -2.0263999 -0.69609964 -3.0845995 1.3937302 1.0703526 3.7461293 -2.2377572 -2.596264 -0.11639726 1.8289182 0.8083502 -2.3817484 1.0965999 -0.052646637 3.7250128 0.34039634 -0.22295687 -2.406177 -0.4056609 2.6663501 -0.18455109 0.5094597 0.4041835 -0.3443081 -4.9605403 -0.60091954 0.14615202 -0.31501907 -3.357588 -3.280075 1.1174635 -0.7123249 -1.364891 -1.7406998 0.6644289 2.13309 -2.2227798 -3.7072024 -4.024448 -0.6368588 2.0595691 -2.8087618 2.8342476 3.1674361 1.0126135 3.6636097 0.17915119 0.0612188 -2.6670702 -0.7627752 4.7490153 -4.376255 4.47815 6.013586 0.041101158 0.4419608 4.9086027 2.0453436 -5.780961 3.8208258 3.9733994 0.7604268 -2.4736235 -3.0058753 5.353069 1.4908521 -1.1694146 -0.57228255 0.5113682 4.1615715 7.7756267 -6.794779 -0.67251194 1.7185968 -4.1260943 1.0499966 4.2542353 -3.2143319 -6.6523643 1.9586744 -0.37781653 -0.18674369 3.6894479 0.85174304 3.536246 -3.8376253 -4.575615 -0.06331572 -2.5030098 -3.4333918 2.1386096 -2.9548957 7.957098 2.6718783 -3.2924078 -0.91515756 -0.31495756 1.4908136 3.5809224 0.7319794 0.9884544 -3.2975934 7.2077 3.7995892 -6.465754 -4.9089622 5.2967324 -1.0425555 -4.4737787 1.8045226 3.320109 2.161991 -4.3594465 1.7668271 0.083967075 1.2942185 5.503934 1.113847 1.3166815 -3.500094 -2.3873105 -0.38155192 2.360377 1.5892519 0.57890683 -0.90255755 -2.171757 -4.705701 0.55442834 2.8665912 -0.46655005 -0.5499284 2.8176773 0.12936407 3.706781 2.8474169 0.16847749 2.819148 0.84852725 0.09890677 3.2073743 1.7349662 -4.6230307 0.47004896 1.8110352 -0.94292784 0.82522357 -1.3237258 -4.4017806 0.4516474 -5.4898343 1.2206984 1.738755 1.1992774 -2.2905273 0.9005419 0.50840336 4.1983685 -1.7884204 -1.5098879 -0.04097712 0.9264212 -0.62402767 -0.13602833 -1.06106 0.06727335 1.1140318 -0.7150111 -1.2672932 -0.5468252 0.19816434 -3.1988075 0.74436295 -0.842321 -3.9667358 1.7178504 2.7820532 4.1118407 1.0011506 0.7499236 -2.949008 -0.18689503 4.0829687 -2.4117463 0.91825986 -2.4383702 -0.32946706 -3.1367168 -2.7900052 0.7835423 -2.661781 -0.53295827 0.23631361 1.7042297 2.527339 0.026205383 -0.017989114 -0.5739043 1.9586787 5.6071887 6.173131 -2.1739144 0.3889268 2.597473 -1.0986322 -0.11025982 -4.9633636 -2.185147 -1.3432217 3.9194777 3.947911 -1.4693904 2.8207183 0.18491437 3.4169507 -0.46990424 5.261277 -0.7295247 4.1276774 -2.5840912 -0.29305995 -3.7394013 0.37689835 -0.17982233 2.2477653 2.4369254	N-acetyl-L-phenylalanine is the N-acetyl derivative of L-phenylalanine. It has a role as a metabolite. It is a N-acyl-L-phenylalanine, a N-acetyl-L-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-L-phenylalaninate. It is an enantiomer of a N-acetyl-D-phenylalanine.
445408	-0.36561882 5.569826 -0.98577285 -0.31151566 -0.053384036 -8.236141 -0.5471047 3.3850558 7.3212156 0.49621132 1.6663176 -6.258661 -2.6588688 10.135174 1.0030774 -1.9653744 3.9724112 -2.433762 -14.250239 6.077065 -3.295661 -7.0236945 -5.576704 -2.8911796 -3.6201239 -0.4975746 0.022285625 4.373698 -0.44127774 -5.428282 0.82641923 -0.38278133 3.3410501 4.660934 7.769938 2.2567985 -0.16808963 4.2945676 -0.51024354 -0.8378883 -2.2063708 2.010818 0.5072907 -2.2944055 -3.2327325 0.63274264 1.0357517 2.7820446 1.3571794 5.731044 4.7651935 -2.2296872 2.98369 2.8316147 3.9934728 -2.366421 -1.6742953 -1.6276679 -2.8647048 -0.8361838 0.07223569 -1.2393444 1.8102827 1.5501641 -4.337804 0.86353767 0.6151923 4.8177705 -0.06751448 -2.3939989 1.7135786 1.9048306 -3.7948568 0.3661273 -1.0790738 -2.51104 -6.1972566 5.8098087 2.8935647 3.243414 -2.5439832 -5.465256 1.0898727 3.3164027 -0.36968118 -0.9708797 5.6017923 2.24551 3.9384608 -4.6631827 -1.7469634 -0.1275287 0.80340075 1.3673952 -1.3841977 -0.15819259 2.9605105 1.6696459 -1.300909 -0.80526865 0.21817397 -1.4186611 -8.248937 -0.07745977 6.1050653 0.38536927 2.0156958 -0.20672998 0.19985387 3.4712768 -3.7226794 0.34760985 0.88773984 -2.1127472 6.871231 -3.9472125 0.24912488 0.75908136 4.940446 5.4219413 5.5576215 0.2212472 -8.466839 -3.1608834 4.286676 -8.141797 9.010852 3.076959 -2.3222523 5.6379676 2.7958016 1.6078974 -7.5901904 6.789352 12.53667 2.0299742 5.1341534 0.22936773 8.010456 9.626713 -1.0518794 -1.9480734 1.7915943 3.488531 12.121992 -2.3929975 -3.5986283 8.846248 -6.471422 0.09055433 5.6770163 1.2184186 -11.428589 0.5594811 -1.0265727 1.3667505 9.025813 4.1080985 6.376408 -4.344865 -6.070996 -0.07351123 -8.862621 -2.02895 3.086783 -4.7632623 13.675887 4.299581 -4.643945 -1.5423474 2.3760285 2.2195535 5.9781094 -3.3854938 0.34261087 -1.2371005 6.3644333 4.6861644 1.1644442 3.068978 -2.3904703 0.4949001 -3.2051482 -0.56574297 2.8209066 -3.956609 -0.7551893 -1.4821954 0.5791762 -2.2403786 5.6416125 1.6916556 0.22864386 0.6234774 -2.424677 3.9585671 -0.06970191 -2.0411003 -1.0560365 0.55148506 0.49730277 -3.4915988 2.251561 5.437667 2.5819929 1.8966458 0.7066784 -3.5713446 2.3453841 3.8648274 2.8828158 1.921983 -2.2934866 2.359857 -0.38144 3.1293077 -0.010997236 2.9829137 0.25600576 -4.298129 -1.7618637 -5.558124 -3.0667853 1.7398673 -4.0018888 -5.499568 -2.1107116 -2.592599 1.7937034 -2.88473 0.48467797 2.9570892 0.95637476 1.5242326 -3.6286483 -1.2050656 4.418642 1.1690485 -2.9709158 -1.9282764 0.20486197 -5.591235 -4.612102 -0.7649532 2.9630182 -0.31294438 2.701281 -1.5819111 -2.3670897 -0.41571432 3.4608145 3.9917078 -0.51051474 1.7377722 1.2006271 3.8477945 0.6505034 -7.502371 -2.8756087 -0.42009312 -2.6246634 -2.6896865 -1.881869 2.3747957 -2.3692102 -1.507329 2.5886924 0.7434631 1.3394613 -0.09494835 2.1187906 0.86643326 0.6027404 1.012861 7.027801 4.1813974 2.2014782 -1.7265258 1.5116541 1.0466816 -1.5885152 -3.2196958 -1.6651622 0.9388766 4.461504 -5.131558 -3.3797448 -1.6561928 6.039617 1.7272111 0.1562296 -2.3452232 10.518045 -2.9426527 0.6617695 -6.4577804 -1.0234044 -1.0245949 1.4381379 2.5242157	Ribothymidine is a methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has a role as a human metabolite, an Escherichia coli metabolite and an antigen.
6918933	0.8616681 2.8311768 -1.3255603 -1.7315241 -1.2404763 -1.4625968 -4.530949 0.6164433 -2.6661396 3.9954157 6.1035857 -4.495939 -0.09206553 7.096414 2.2571268 -0.31450018 4.643786 -0.1360136 -6.6312375 3.7935188 -2.1005476 -2.0752804 -4.0430913 -1.668562 -1.6236035 1.017827 -2.013245 7.5658097 -0.9074149 -5.007593 1.6678164 -0.74138975 -0.55293494 4.3400655 4.549291 -0.3871133 -0.07691084 5.2432833 -1.7518833 -3.023903 -5.121974 1.5182028 5.1291847 -4.484333 -1.0116551 -2.4302852 4.031365 -2.8604696 -1.2992357 3.0710292 4.657085 -4.050696 2.7708151 -0.68900335 -0.65653956 3.2717783 -3.5820985 0.7722919 -4.2128153 -0.62264526 1.5715096 -1.7585024 -1.8613889 8.142497 0.39905024 -0.48784167 -0.4859384 -0.7544848 0.7065438 0.7844389 -2.159574 0.6037149 -1.9868037 1.0514294 0.893384 -1.0095807 -1.6733778 8.108957 3.8702486 5.8481436 -0.575288 -2.056159 0.5505441 3.6704361 -0.18183832 -3.7375276 2.7132952 -4.0471277 9.320046 -2.8626883 0.16856311 -2.721983 -1.0446143 -0.05529301 -0.54605824 3.8680923 -1.6360313 0.38929075 -1.8121707 0.16761318 0.76949567 -5.7070775 -5.1979914 0.036004305 2.79583 3.9531155 -0.54731166 -6.4940934 -2.1901715 4.2274456 -2.964784 -0.9444137 -1.3777008 -2.1174476 7.1503005 -2.0610635 2.1454008 -0.26194987 0.8740288 4.3048563 0.24811243 1.5602937 -3.3567486 0.9815948 5.3191714 -7.9692893 4.7816815 2.0801823 -0.34781784 4.283502 3.048431 -0.51921046 -8.445507 2.4887416 6.2567697 3.3551934 2.5112464 0.07309744 3.2800632 3.7085001 -2.856338 0.7589545 -0.058953702 1.0082877 2.8558059 -3.038324 -2.8705568 3.8217354 -3.9488835 2.3160658 2.1606817 -2.1857934 -8.026982 2.0197487 -0.65014476 0.4330131 2.9018662 1.1181693 3.1323755 -4.7999506 -2.0659204 -0.39704677 -5.0891075 -1.897641 0.6649282 -2.5644193 8.005001 4.8051195 -3.0722528 -1.498209 0.769405 2.265111 2.5891957 -0.48280564 0.118970856 -2.5950594 0.7991904 1.3111854 -4.999008 0.7301715 0.67613715 1.5601344 -4.939272 -1.4984673 2.7116983 -1.7565922 -4.111882 2.7970285 -1.1680409 0.786607 4.454982 1.0261372 0.6817834 -0.653453 -1.1340938 -0.4413373 3.4474368 -1.3124213 0.7458764 2.9942794 2.8583264 -2.8502157 2.9108298 3.331712 3.0810137 0.98456603 0.22388312 0.26116514 1.1289307 4.032439 -1.18674 1.4941851 0.50381994 -3.407884 3.86366 1.0274509 -0.22755101 1.7902551 -0.12940553 1.2212069 4.5179915 -6.0744586 -2.9249592 -1.9157488 -3.2596314 -3.0467918 0.6196002 -2.292421 1.1296469 0.6291672 1.2099873 2.662444 3.106827 -0.93012303 -1.1112945 1.4217631 -1.439109 -0.05254686 -1.041961 -3.1914666 -0.49651015 -3.0422366 -3.1658657 0.8520957 -4.7702856 -1.8741399 1.3069167 1.9572059 -3.276636 -0.84833276 2.14371 3.199471 4.4319654 2.4444768 -1.3843255 2.351202 2.4314363 -4.082336 0.8143869 -3.68158 -3.2788827 0.71442056 -5.5538645 -0.30173725 -4.2265134 -1.856207 -1.3582344 -1.4786582 3.5886223 2.8340807 0.88469744 -4.62605 -0.6842835 6.803151 7.574707 -4.7304096 -0.7555935 3.0333285 -1.8408592 -4.46062 -7.8546968 -7.200186 -6.1836514 3.7897837 1.845434 -4.6826305 -0.5141453 -1.7531741 5.7582955 2.3825936 0.6145964 -0.5386865 7.9258337 -1.3787286 0.4551043 -6.469507 1.1106412 0.7065884 1.9468089 5.5178065	(R,R)-tramadol(1+) is an organic cation obtained by protonation of the tertiary amino group of (R,R)-tramadol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R,R)-tramadol. It is an enantiomer of a (S,S)-tramadol(1+).
91825739	8.473922 20.717688 6.662688 -9.245471 7.4330673 -24.980316 -4.649088 17.141937 3.6516092 13.824022 17.617775 -16.200085 -2.503444 6.3938727 4.951797 -11.557866 3.918579 -0.24674714 -32.595604 11.839502 -23.474663 -19.73075 -17.608316 -19.07853 -17.175802 8.737715 4.6260805 18.3572 -9.58831 -16.61221 -0.727839 -4.145229 0.9516024 16.900778 19.988266 9.690581 2.6215727 21.792524 -1.4173611 7.2729177 -14.849139 -2.3279297 -3.9315026 -8.308965 -19.598118 1.320852 7.581763 0.5587303 -3.7284765 9.723648 23.742197 0.19986625 14.692743 11.1458845 19.430464 -7.183113 4.6772175 -2.134747 -9.306895 -12.757341 5.7260914 -15.239408 10.5987425 15.873308 -0.97388715 -0.51705235 8.162327 0.49977374 5.4308515 1.8429742 0.41095024 7.1231937 -20.651495 8.8448 -3.0465984 2.756413 -18.141117 8.489686 6.402586 6.3754263 -10.799208 -11.447129 -1.2082655 8.883585 3.5240793 -3.8478158 14.287264 9.665014 18.903795 -8.864518 -3.6401424 0.8846998 6.5138044 2.565215 -7.4113193 1.3058746 14.73688 -1.8871077 6.7624063 5.0253086 11.235302 9.838349 -11.805807 -2.4606652 -4.663004 -2.204169 0.34053707 -0.86026955 7.774237 23.72868 -19.916742 -4.2418833 -14.018217 -2.5478792 15.952618 -0.18187915 -3.0699203 1.426768 15.581927 14.361247 21.757156 -1.8237612 -26.818382 -1.1860046 11.720792 -25.405676 29.850252 18.855797 -2.2748735 21.19174 16.077286 -1.425891 -18.5636 19.409887 25.536633 0.56604797 8.40755 0.49741676 29.739067 14.007497 -2.9025464 -6.5681043 3.3581836 17.826736 29.457096 -25.537333 -4.663568 28.027893 -23.04653 3.62637 15.264751 1.5579355 -24.357521 2.3697627 -6.48107 5.460887 19.701847 22.790106 25.185753 -10.2358055 -15.585838 3.1861503 -21.251797 -13.048443 11.143348 -12.136425 28.581396 12.977134 -19.402658 1.0512637 7.807391 15.398614 10.7396965 -6.9240384 0.57283294 -6.811536 26.734928 11.811966 -2.2578511 -10.751868 2.1528673 -0.27258205 -8.72888 -2.6693156 13.332631 1.539646 -3.963738 -2.2527514 5.8652697 2.455231 14.945587 16.725 0.8464849 -2.6290529 -7.8109508 4.7585373 2.8965552 -1.7916015 -2.016561 -1.5748723 -10.718041 -11.325438 11.7636175 18.407948 3.5715063 2.09724 2.9414628 -2.8439991 13.720117 14.140276 1.8661329 2.3445253 1.1393335 1.7124395 -1.6638201 10.550647 -6.3609295 6.4346046 14.939617 -1.7400955 -3.4025645 -6.436528 -9.342154 8.557701 -21.622139 -10.264745 -5.382272 0.4479254 -1.1066257 0.05181647 -1.4777533 13.836852 -6.8040833 -8.3642025 3.2162957 1.4894958 21.317297 -4.754657 -3.0873775 -4.471642 7.704579 -0.60636485 0.15484512 -8.167502 15.269543 -0.09721997 3.2938366 -6.6659174 -4.8647504 0.47515646 15.71617 8.045478 5.6302643 1.0641794 -2.8700721 7.1632853 6.9920135 -20.520613 -6.2586064 -4.6150074 0.1062624 -9.663169 -2.3850045 -5.0008783 8.981219 -3.1772733 5.582104 1.9056337 12.473144 -7.109451 -0.5406581 4.9537187 13.897155 -0.029628575 23.436476 7.1473727 -1.6051054 -14.700827 2.540062 2.4059873 0.84078175 -7.3994255 -9.420006 0.4670757 16.469927 -7.561741 0.07913369 -7.9449234 9.077791 -4.278398 18.94316 1.6407819 16.807869 -7.7544713 4.5085917 -20.56224 -2.4842925 9.207321 6.9937925 9.507157	3-hydroxydecanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxydecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxydecanoyl-CoA.
14213209	-2.7879665 2.901087 0.68035674 -3.3741286 1.5091738 -7.113203 -6.670791 3.1307702 -3.1650715 2.8484101 7.280015 -9.292253 0.6231837 10.208562 6.3941913 -2.3748634 3.2573297 1.5803831 -9.828979 4.5428534 -4.8747463 -4.035806 0.6397352 -7.766569 1.0212477 1.2706113 -2.1516478 8.096898 -3.8697968 -3.5590837 0.108322024 -1.765252 3.2714753 3.3645837 0.4888651 4.4770675 0.1993429 3.7622502 0.71017563 -0.5695839 -2.0034716 0.40003884 0.3410136 -6.5608797 1.1271656 -3.141594 8.162148 -3.7352192 1.4980669 6.651647 5.376068 -0.17323697 2.9847207 3.6471353 -1.4733222 0.11152721 -4.64615 -4.3972282 -3.189373 -0.71694046 -4.43872 -3.2510698 -2.0479887 2.7152512 0.9671956 -1.1155396 -0.10781927 0.09013056 -0.5820988 2.7753983 2.4201791 -0.46841076 -0.7040597 2.1711287 -2.8366895 -2.8125758 -6.287782 10.770874 6.710181 6.595071 0.7566755 -3.8553421 0.8849636 -0.18133035 1.0522121 -0.009761445 0.4719009 -2.2438054 10.041735 -3.6546872 -1.3549654 -5.3977833 -0.16423999 -1.4628221 2.6084948 -0.18027702 0.7127201 0.61125827 -3.8901777 1.3439354 -1.3473135 -5.022556 -6.156924 -2.4601388 3.134297 3.0723693 1.2658145 -4.561229 3.392104 1.2580914 -4.6111193 -1.53181 -4.2491245 -1.468069 7.5509415 -4.0101757 2.1583283 -0.49151763 2.053874 7.350008 5.1523213 1.0159525 -5.2724595 -1.9836456 8.041584 -7.9773664 4.834275 7.041901 -3.1867733 1.8508953 4.346402 0.62013423 -7.411925 1.0852245 9.171135 4.880714 -2.0516067 -3.6863425 4.4683948 6.3777375 -5.185268 -1.1315597 -0.7603423 4.5892625 10.50572 -7.547486 -2.0675693 1.8986464 -7.567088 2.5127625 9.717534 -4.1459675 -11.952404 2.7610302 -4.1838894 2.6743276 5.1891894 1.8268027 2.639075 -7.4390354 -3.197918 -0.5563548 -2.77596 -3.924933 10.146838 -2.1164563 9.688722 5.07031 -2.5358696 -2.214689 1.7492292 2.2599826 5.2264524 -1.611036 2.1961222 -2.3590648 6.3572946 1.2165942 -6.6344166 -0.029678777 5.7024574 -1.6115835 -7.731703 -2.5602791 4.643202 -0.047888845 -5.8296766 3.2620943 -0.29307404 1.6153547 6.020566 -0.91648936 -0.7716829 0.27368632 -5.7945533 -1.3319967 2.878903 -0.43515792 -0.47546762 -1.4846569 0.8667513 -7.9490814 2.6174116 3.8740315 -0.30788806 -0.77320963 -1.5556426 -1.8342152 4.5392456 2.7094328 -2.5019364 6.1044726 1.6587578 -1.2900894 3.6679225 1.5969018 -2.1681495 5.008366 0.07829359 -3.9811473 2.1272616 -8.106167 -7.180584 -2.312143 -7.67621 0.13847841 6.691627 -2.3763366 1.3770837 -4.396586 2.9325998 9.7874365 1.8974223 -3.6802523 -3.4560235 -0.09124208 -0.261785 2.3640888 0.32168517 -0.8917896 0.9442903 -6.1497083 -4.1680923 -0.7640399 1.7874513 -1.8967603 4.392062 -0.73966813 -4.751045 2.2955768 1.825257 5.712615 5.218056 -0.09240144 -3.3493156 -1.4654071 3.44294 -4.770965 -0.9079893 -8.308329 -0.43877333 -5.064096 -4.770688 4.6408195 -5.782684 -0.39544746 -1.1080767 0.08811349 1.7963667 4.938066 1.5574815 -2.9225798 0.44420248 8.778333 11.246464 -1.466743 3.2564912 4.6364727 2.3237813 -0.6018536 -8.169274 -7.3958 -5.3755703 6.681912 6.7933335 -3.365842 4.1950426 -0.8449149 7.7472253 1.3545289 1.5435503 1.3918309 6.805201 -2.7316365 3.1784744 -4.6577706 1.3484471 -1.7523129 2.2464662 5.490657	5-(3-hydroxypropyl)-2-(2-methoxy-4-hydroxyphenyl)benzofuran is a member of the class of benzofurans that is 1-benzofuran substituted by a 3-hydroxypropyl group at position 5 and a 4-hydroxy-2-methoxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as a plant metabolite, a NF-kappaB inhibitor, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a member of benzofurans, a member of phenols, a monomethoxybenzene and a primary alcohol.
101611880	6.380528 10.013346 4.8973937 -16.22041 4.2751293 -10.666855 -7.370347 13.555607 -11.841318 6.9152822 12.816043 -17.478529 3.756112 -9.922041 -5.586404 -9.7853365 -2.8544033 13.945132 -19.505163 -3.124205 -11.629015 -6.138549 2.8803875 -28.483135 -4.7588406 15.788929 0.31860027 18.052814 -14.209076 -12.357835 2.6530197 -12.040144 -3.328501 12.433481 13.871942 11.81585 -12.058911 31.795502 -3.752689 17.119987 -6.676088 -18.947433 -1.5770166 -7.421632 -22.76585 -1.9554259 -6.7772207 8.947278 -1.781946 15.17091 16.800245 8.963436 12.208967 12.824439 11.143349 -16.367203 4.5968256 -4.7097974 0.36336833 -5.649109 -5.510655 -24.624212 1.866892 28.383436 13.785918 2.0758393 -1.3924465 -3.752142 10.319858 -2.607931 -1.6005633 -4.109316 -11.331496 14.548005 -5.5494013 0.22358282 -3.4730632 13.645136 2.8692167 4.208692 -15.544358 -4.3483205 0.20366482 15.641252 5.7862577 -0.07565232 8.445763 9.1997175 27.651306 -14.717104 6.9313135 15.37299 12.452058 -1.6588097 1.8484161 -2.8919983 6.1582723 -1.8765965 14.340088 16.679592 12.3273945 10.086094 -10.70465 -1.3505919 -22.69465 11.5724945 5.235534 1.0683235 6.549239 21.702404 -8.931701 12.645554 -18.43256 -3.1268225 2.22653 0.12585002 -3.4754424 8.645994 13.881533 19.49217 25.736765 7.647687 -15.489429 -3.0743256 8.919849 -33.23395 16.533966 24.133865 6.206554 15.121042 26.342295 -15.891765 -9.030799 11.2479105 16.421728 -4.179576 9.931442 8.723467 29.816347 -0.082242236 -16.181894 2.406719 -1.2026099 9.993045 25.277868 -34.729294 -11.27089 24.433977 -18.025656 4.228376 7.9747663 1.1644511 -14.46975 5.9319057 -12.895682 8.90311 14.826857 24.662216 34.68366 -2.2297711 -24.571365 4.3680205 -13.855281 -17.606941 16.961546 2.2207925 14.866846 22.090225 -12.590795 17.705835 11.638537 20.241266 -4.7150617 3.4918773 -6.168869 -2.0307958 31.441547 12.073231 -29.216583 -30.124763 3.9937265 3.0362632 -11.211178 4.2253146 16.188692 10.735757 -5.176155 3.3068633 11.742943 20.543615 4.733998 29.974703 -5.7352405 -0.6907612 -1.5899751 0.6302848 3.2796466 17.470428 11.450468 4.4244084 -17.913452 -2.8763592 7.5418954 9.461947 3.617166 -17.200138 2.8407166 2.2599823 -0.56187254 3.7393067 -11.547828 -3.0951145 13.277704 -21.43156 0.5806898 -1.290801 -16.778233 -5.3719788 21.812563 -6.802546 -7.9407005 14.447779 -14.008566 11.806953 -42.40494 6.2209334 -11.126948 1.924039 -16.13909 16.08538 1.9507732 5.3535824 -13.831238 -13.589898 2.5153003 3.6997492 28.306776 0.89732295 -10.462173 2.978363 -1.6745985 -6.210758 8.460498 -5.7072344 6.8852887 6.546764 7.40104 -5.268812 -8.755172 16.922499 13.569663 -3.1659305 -4.1844616 1.7166173 3.7550037 -6.5639987 13.687252 -17.471794 -14.884082 -9.855184 4.818246 -13.700279 -0.35095668 -11.354229 14.556 -1.1047081 -1.073168 -15.3603 17.054298 -7.8625617 -12.364581 -9.484659 5.3497396 6.992194 2.3369918 26.098408 -10.88506 -11.783352 17.24652 -9.021492 -12.056518 -3.116921 -7.4757385 -5.813493 19.747057 10.82439 5.4152756 -5.003376 14.129534 12.076373 20.866404 6.656633 15.301066 -0.27707782 9.858421 -17.742836 13.457423 -2.2791743 9.719773 13.134716	1-hexadecanoyl-2-octadecanoyl-3-dodecanoyl-sn-glycerol is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and dodecanoyl respectively.
22642043	-2.505137 2.0722785 -1.0544698 -0.89662576 1.8803964 -5.641168 -3.8987107 1.6714251 -0.5328144 1.3456082 3.1039922 -2.7539217 -0.22940922 3.8968635 3.6181226 -2.2027185 -0.9266503 -0.22557932 -6.3394184 3.3628957 -4.36085 -1.0601186 -0.29669318 -2.9108934 -0.89504945 -1.2125691 -1.1275055 3.3035495 -3.514007 -1.3662484 -1.1540582 0.16789007 1.1729175 2.5931978 -0.31126702 2.3085496 0.971743 2.3543952 -0.2688574 -1.3937885 -1.6084061 1.4336808 1.9573722 0.62725395 -2.4842732 -1.8648132 4.1922326 -2.6268215 -0.9354807 2.943763 2.7660625 1.1863067 3.855474 1.7905314 -1.6536001 1.6170535 -3.3485405 -0.5369742 -2.9931293 -1.1848446 0.5596851 -0.9235692 -0.31856322 0.8416773 -2.5299225 0.8670969 -0.3093437 -0.8333352 0.8420225 1.1205416 0.38697946 0.9189974 -0.32618004 0.24966586 -1.9561404 -0.8143657 -4.5185966 4.381591 2.9633825 4.4350243 2.2729082 -1.3783453 0.90629244 0.24462605 -1.403224 -0.9007549 -0.5100723 -0.20773698 4.2674837 -0.33288938 -1.7182055 -3.1573975 -1.7103705 1.1800917 0.8130368 -0.22997566 2.0409946 -0.39124727 -2.551201 0.34505552 -3.411227 -0.17355494 -3.2582407 -0.83824134 1.3448715 0.84133613 -1.0373107 -3.2895868 0.6546615 0.8289303 -4.0422564 -2.1829772 -0.51602495 -2.255909 2.5950625 -1.0734934 2.0974164 2.383336 0.38318747 4.0899663 2.1524987 -0.52982694 -3.992767 -2.9339697 4.541699 -3.1489358 4.5941715 1.07432 0.885315 0.31409982 1.9469434 -0.106831305 -2.216881 1.7848717 3.101617 1.8075289 1.3335553 -3.644785 1.0904866 2.6867528 -1.9896182 0.8309815 -0.06763112 0.7110971 6.4578366 -3.5804553 -1.389679 1.1445125 -2.602607 0.5135836 5.443579 -2.9140532 -2.4657125 -1.1671631 -0.17555358 0.80268204 2.0777476 -0.79030585 2.030374 -2.6302156 -0.26722616 0.49647206 -3.4889917 0.8017275 1.6783203 -2.610156 5.6491523 0.65373063 -2.0640228 -1.9556053 1.6366634 -0.55878687 4.1197567 -0.90292543 0.9235969 -1.492974 3.0497534 1.1885425 -1.8237159 -0.68989736 1.3165538 2.6064665 -2.7832217 -0.44173968 3.3248868 0.98754823 -2.2572854 1.1909635 -0.7612436 0.2376082 5.676498 0.81544787 1.3042631 0.4042223 -1.6510265 -2.820001 2.2411985 -0.36184967 -0.7136294 -1.4108193 -0.064719856 -5.8176727 2.8121753 2.605517 0.16715436 2.9131424 -0.5911901 0.8066124 3.5857966 3.942323 -1.337107 2.2197723 0.19847846 2.228875 2.4700737 1.0880647 -1.1376305 0.32201082 -1.606237 -1.4729029 -0.274234 -4.655514 -4.5474253 -0.65933293 -2.164017 -1.3995945 2.525001 0.57951534 1.9221551 -0.7449858 -0.7601962 5.420904 1.6750889 -0.30259737 -0.8131884 0.85529304 0.36681578 0.6331531 -1.6546884 -0.4602734 0.05876635 -2.3911266 -1.6581507 0.06094122 -0.06796959 -0.29936147 4.363139 -1.3680125 -2.696606 -0.295894 -0.11029172 2.775441 2.4861994 -0.9121735 -3.3067298 0.3811115 1.4310112 -3.653244 -0.30472407 -1.5621929 -0.62636966 -0.9647193 -0.7640717 1.9883451 -2.493424 -2.852125 -1.8685892 1.1545392 0.04836589 3.388907 0.81109726 -1.7151082 0.73131937 5.5800133 6.8637958 -1.8724391 1.8309999 0.2814937 1.2585467 -1.139557 -3.180598 -3.8559394 -2.5879111 4.4637175 4.6914377 -3.425852 3.3798695 -1.5205929 3.2095454 0.21229391 4.016517 -0.32798117 4.0129566 -1.5542165 0.39262637 -1.647267 -0.3772136 -0.19616966 2.4353907 1.5598588	3-hydroxypyridine sulfate is a member of the class of pyridines that is 3-hydroxypyridine in which the hydroxy hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of pyridines. It derives from a 3-pyridinol. It is a conjugate acid of a 3-hydroxypyridine sulfate(1-).
91825679	2.7885025 30.400536 -23.301434 -8.065349 -4.9348817 -11.222305 -16.709818 8.454987 -10.655705 12.025008 2.4891415 -22.68212 8.71527 31.264135 1.3633007 -14.687896 8.35664 5.7494516 -26.946476 13.375486 -12.703523 -14.356713 -6.6965747 -25.140461 -15.971576 3.4680398 1.4174087 19.663998 -12.005317 -14.119259 -5.971707 5.430378 11.077108 24.990107 13.427871 16.523525 -3.3915544 4.1532493 -3.7280047 3.4370973 5.641099 7.5687118 -2.2610483 -4.040558 -15.104782 -9.4589815 21.639248 -11.139292 1.0094874 2.422505 18.946379 1.1901329 17.091557 22.449703 2.8282657 1.5281484 0.29432318 -14.685562 -7.4229803 -4.4291983 -2.355132 -10.459838 1.4550859 18.040695 -19.432867 5.1513033 4.261145 16.729788 -4.47337 4.661334 9.388061 21.722012 -28.085785 -17.376354 -9.642417 -10.731517 -33.914898 18.207165 29.142818 27.427849 0.45396155 -19.76077 9.655854 18.779686 -0.30398566 2.0714664 3.171289 3.7549028 25.893457 -14.923023 -23.62264 -14.542997 0.0958824 13.031873 -9.630058 9.463422 6.624642 -4.854871 -9.364177 5.0651703 2.5726767 -31.060728 -29.196545 -13.569691 18.944338 -2.94753 -3.1641822 -8.22533 -0.85093564 17.59731 -10.774189 -14.4908 -32.46021 -11.504862 14.182304 -11.239922 15.569851 3.4944828 5.3881445 28.646572 18.724625 -16.421196 -22.510145 -7.3340526 29.027826 -27.116802 45.959187 10.115821 -2.6371672 20.848545 23.890223 -10.331334 -33.59884 11.79126 39.39278 -0.3544588 0.9248889 -8.094853 19.241789 24.350203 -15.267126 -10.260141 -8.574049 26.003359 29.581514 -20.45026 -9.391961 17.035383 -33.097717 4.607838 16.552528 -8.584266 -46.574043 9.185086 -0.58581024 -15.085735 21.35125 12.857858 8.838177 -36.346012 -7.5342183 5.8279004 -29.92973 -10.002115 10.958387 -17.96143 33.255302 18.814451 -0.3035985 -11.553717 -13.724745 -3.6214132 28.20101 -5.65605 5.881096 -14.451671 18.847307 15.763049 -2.7418373 4.105571 18.559605 -4.7663317 -9.927611 -16.781393 22.76313 -11.835628 -25.51489 14.440116 8.36211 -4.2951403 41.907463 6.7630515 5.281528 -10.472767 -15.988352 -6.97635 10.687883 -5.8058357 -0.0403762 -6.1713314 1.7640512 -31.714888 12.8596945 20.405943 -4.0093026 6.9771905 2.4376664 -13.819184 26.377356 5.6449623 9.345378 26.793903 17.83053 10.987814 27.755201 17.002821 -3.339761 5.1828537 -4.7723737 -6.3229 9.772012 -31.03338 -18.36082 -7.788987 -37.540676 -1.9180194 19.70561 -16.332127 -1.0191258 -9.514073 0.4148195 20.409452 7.4280014 -19.749374 2.367754 3.2070947 4.1029963 -0.7383173 12.701838 -3.4859636 12.268567 -24.747662 -11.749753 -5.2157803 -2.5763268 -10.717319 14.450512 2.6692576 -6.310367 6.4595222 22.15298 16.529743 2.2378995 4.904131 -12.69016 9.749404 24.844189 -14.256762 4.623922 -25.362547 -3.5198753 -19.821915 -31.941645 8.012124 -20.841166 5.2354803 1.2845551 9.077941 7.2185516 12.282026 -4.267175 4.4811077 12.748503 25.443354 20.978458 -22.42355 13.904149 13.388139 -7.2006874 -11.600535 -28.581429 -12.44329 -7.245695 17.281599 10.091888 -12.77974 3.5186255 2.7279043 15.45964 -8.844487 9.257038 -5.2148995 22.106188 -10.310471 2.1716576 -22.511667 9.150276 11.429746 0.29952496 6.428457	3,4-dimethylindolyl precursor of nosiheptide is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is an azamacrocycle, a heterodetic cyclic peptide and a ring assembly.
10257566	9.059817 10.325622 -1.1957476 -2.5050719 -7.7378826 -12.145931 -4.4037385 1.180201 1.385246 12.859569 5.926663 -8.773672 -3.328188 16.26056 2.7257802 -0.9829396 16.691423 -3.3582668 -15.760003 9.4452915 -11.547856 -10.133332 -11.077409 -9.587459 -13.140114 2.9749484 3.7664497 21.743889 -2.004924 -4.724424 0.97150874 2.686011 0.64681715 11.951965 20.276339 0.57603073 -0.5617225 5.9210033 -4.148632 2.4223502 -8.812505 0.024380386 10.739356 -1.0499595 -5.1013155 -3.0226576 4.079027 -0.20509972 -3.301271 11.327501 9.394744 -2.226522 8.641862 1.4609658 7.116821 8.10251 -1.2986491 7.5211473 -0.950339 -1.8264235 7.014685 -11.248875 -3.0987127 13.983159 -3.0216982 -0.02687632 4.0479484 4.7278 3.8023303 -8.195076 -0.80171424 5.4537516 -9.376179 0.5233228 4.423389 -7.3710566 -10.850766 18.359583 6.637851 5.723401 -7.3430724 -4.332806 -1.2529489 12.072655 6.3447304 -7.7411737 5.409035 -3.3455288 19.18171 -8.800256 3.3979127 -3.0900803 -2.5500028 3.8677685 -4.7257795 3.2436304 1.1335293 2.7518296 -2.8611653 0.028863057 6.448855 -8.406682 -12.685942 1.0254157 6.4027696 7.545483 -9.650693 -1.762052 -1.532199 10.882743 -11.48574 4.1407323 0.21972382 -4.909781 7.2921433 -9.770232 -5.1443653 1.6005683 12.255864 13.893615 7.373402 4.021494 -5.9554467 -4.7244105 7.8556046 -20.191158 17.058716 9.2225275 -9.178344 13.041108 6.160327 -1.4109355 -15.603875 6.9241457 17.984379 2.6373994 6.8214107 4.8395715 15.096356 11.21709 -11.838428 -0.49092746 5.6546006 10.025427 12.1943245 -11.050182 -11.441648 13.729791 -10.342377 1.7369056 -0.74891067 -4.635758 -12.066401 7.285951 4.135614 -1.669093 8.5365505 9.24966 15.062861 -5.788774 -12.875408 5.176015 -9.435528 -6.4226375 -8.321187 -1.7823129 20.557695 7.8740997 -5.7396903 -2.580201 1.140363 10.618812 2.9577444 1.2423882 -2.736365 -2.933375 5.5135875 12.362032 -5.8335686 2.9706557 -0.64072996 4.413649 -10.6015835 -1.3988721 6.000265 -2.0125172 -1.843024 -3.8837001 3.5024214 3.6263146 10.654921 10.11798 7.828475 -3.3704784 2.096807 7.911569 7.3390326 -0.90138924 4.429702 6.4756856 4.1546288 -0.844968 8.735305 11.287153 3.874283 3.7762513 1.235101 -3.9527187 2.970177 6.0303416 2.9278784 -1.005221 -5.84917 -6.33493 2.2121196 5.322664 -0.2909853 -7.1020203 3.5072172 -0.3581747 4.48525 -4.47196 -4.83621 4.122122 -7.12527 -10.613317 -8.781164 0.73231494 0.7375845 7.502223 1.3729007 1.1296287 8.399088 -0.541651 1.9884068 2.9297235 8.894414 -0.39685842 -5.30994 -12.341502 -8.266357 -6.0433693 -5.131127 -0.43186423 -2.7380724 4.7530127 1.9725229 0.7935406 -5.658884 -3.726518 6.303782 7.341018 -1.7263316 6.3271794 2.2379854 9.041503 7.668302 -11.989291 -3.7717404 1.8673341 -8.938822 0.8682984 -5.1853247 -2.124057 -7.746826 -3.7505987 7.610426 -0.8004522 10.654391 1.3497913 -3.4811823 -2.8985696 -1.6032438 9.837672 10.716958 3.7078958 -4.3897266 -1.2377772 0.4322231 -6.3140025 -15.250522 -3.581947 -4.5743556 -0.8376216 5.230825 -9.929319 -13.190507 -6.120898 15.45806 8.521598 5.5898356 -2.2102668 19.137127 -0.22229597 -0.97798747 -18.1647 2.1345987 -2.5945528 3.9955206 6.518191	Calcidiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 3-O-(beta-D-glucuronate).
122391246	4.7220697 5.09038 -2.3118577 -2.0945044 -6.5657563 -4.5986056 -6.2831554 -2.8894682 4.967233 10.553234 11.224172 -9.526984 -3.5152555 17.5769 4.395293 0.729788 18.368483 -3.7943385 -12.90643 6.6066475 -4.6988297 -15.897694 -8.98919 1.2820513 -10.628292 3.0579433 -1.7609376 18.665947 -0.70501435 -10.004839 2.3629413 2.2120137 -2.1466331 8.692939 13.565522 -0.64250636 -2.79664 7.139719 -7.3038793 -0.024301892 -7.6712856 7.0123525 17.692333 -6.364922 -3.7885828 -5.3224115 1.2612168 -1.6162072 -1.3554258 6.515261 8.0510235 -9.343704 7.41892 0.732637 3.7706773 12.560273 -1.261795 9.160953 -2.3714604 -0.93569875 8.880218 -7.2985716 -5.5979147 17.54119 -6.451709 -5.9677134 3.9188974 7.4784317 3.4346218 -5.026222 -8.3945465 2.8265512 -11.432116 -2.081543 6.928029 -6.6909513 -2.4766223 14.027241 5.499415 7.877814 -4.851409 -2.6534946 -1.9184484 10.373206 3.564951 -6.6778197 2.93296 -7.772177 15.275971 -5.028329 3.8920357 -1.2333494 -4.678082 4.737624 -2.2285123 7.7816896 0.371194 5.8614707 -6.605077 -5.432133 1.5521966 -15.382075 -8.173512 1.5495738 8.159082 8.2033615 -8.47159 -15.29489 -5.3512673 12.440739 -11.917845 5.9426804 2.6564164 -1.7220274 9.821017 -7.583034 1.1981038 -3.3828635 7.461795 9.93931 5.222706 5.241731 -5.151238 -3.6095068 13.582525 -17.05951 14.391097 2.184326 -4.699606 11.573953 2.829392 1.617232 -12.957616 4.0535283 13.117223 7.376002 4.2131357 4.621012 12.95903 12.468018 -9.09985 0.033008143 0.064272106 5.7857013 3.1297998 -8.564272 -10.205384 6.045104 -6.8086567 -0.6115777 -5.9937477 -3.3443267 -10.885395 4.681313 6.1137304 -2.4249222 7.272404 5.847656 10.978174 -7.5913916 -7.240053 3.7055328 -7.5174165 -4.635867 -14.399107 0.38912767 12.754626 4.777743 -10.402182 -5.096252 3.866506 9.1242695 0.110722825 3.0335867 -3.5123022 -5.5410924 -2.3749478 9.913737 -2.120488 3.0782194 -5.6176763 5.8656473 -9.942968 -1.2959473 7.679305 -1.9817787 -10.46353 3.778004 3.1379118 2.1442423 10.621325 6.230423 6.3645573 -8.819852 6.1734424 0.4629655 10.3251915 -2.1183958 1.8045157 4.478248 3.6225808 2.6296544 7.095985 12.844208 4.3362036 6.394652 7.7834306 -0.39837623 4.4283166 7.823603 0.764309 -0.72665226 -8.711014 -9.6892805 3.814995 2.8641362 0.23891217 -2.214169 0.82016444 2.92397 7.643915 -7.890313 -6.300538 -0.26888794 -0.9673069 -13.22491 -3.4560676 3.27661 1.9782068 6.8863826 0.1502456 2.6628063 4.383707 -6.4675145 1.8344502 5.4154735 5.738263 -1.2073648 -4.1319733 -13.339174 -6.801742 0.9502759 -8.264421 2.7985203 -8.937249 -3.951737 0.34990185 8.48105 -4.5308185 -9.309772 2.2982612 2.0791771 -4.8881707 0.4059787 0.87301075 12.41194 7.5273924 -6.897106 4.059947 0.32551032 -12.004543 1.8238204 -9.6471 0.48823285 -6.595247 -6.4855704 3.4089322 -1.0426383 6.417873 -4.3413205 1.4615589 -3.1568227 -2.411425 14.580974 9.087832 -1.5735648 -1.9847488 2.3265378 -3.4309628 -8.044826 -16.830748 -4.829506 -1.6079121 2.2177517 -0.1339635 -8.357303 -13.934405 0.50452363 13.371828 4.938988 6.425168 -3.2033246 18.988373 5.4830656 -6.714725 -16.802664 2.2174141 -4.946761 2.012471 10.046215	Regelin is a pentacyclic triterpenoid with formula C31H48O4, originally isolated from the roots of Tripterygium regelii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic ketone, a secondary alcohol and a methyl ester. It derives from a hydride of an ursane.
74603253	-0.24613532 0.31444442 0.24297935 -2.4771192 -2.929784 -4.27113 -1.7947682 2.283528 -3.1226737 3.8718743 3.9667575 -3.8922524 1.5876019 3.5932555 0.82747114 -1.4224101 2.7897124 0.24711096 -5.0388756 0.82701254 -5.5237007 -2.9584112 -0.023880452 -6.858079 -1.8695787 -0.79565567 1.1656944 7.4148374 -3.0462067 -2.7991257 -0.9644725 -2.448695 1.7876753 3.2329035 1.4400183 3.7223406 2.692516 1.1183697 -1.6044775 4.334083 -1.640932 0.2726081 2.1176083 -3.0856287 -2.2816074 -1.069143 5.7230554 -1.7705753 -1.244266 2.991569 4.9486804 1.069223 2.7425716 1.5470213 0.20077647 1.8614475 0.1571187 -2.6387103 -1.58456 -0.677949 -0.1609152 -2.670821 0.6696718 3.4558792 -0.452788 0.52208066 1.8266094 0.01131919 0.8636144 0.6453457 -0.3692543 4.0746527 -3.4869318 1.5010797 -1.7304964 -0.3750867 -3.2569952 2.413596 2.7076688 3.0092294 0.054326802 -1.0809885 0.97861266 0.8311777 0.49678162 -2.574513 1.6024752 1.2083957 4.5277843 -0.20707053 -1.4306757 -3.6342096 -0.2231648 1.6730144 -0.29906905 3.135517 1.0654291 1.7401332 -3.3708484 0.8156942 0.29197812 -0.9969648 -1.7191569 -2.0783224 0.8879145 -0.024540484 -2.3385792 -0.21155547 1.6844985 3.510507 -3.0838635 -4.8799086 -5.7388997 -2.9324634 2.015429 -1.1856064 3.0721192 0.6198128 0.85740733 3.0886729 0.664405 -0.68525916 -2.3110862 -1.3308804 1.5458099 -4.5956573 3.7596931 6.322509 0.36815363 2.0850766 4.307364 -0.7329697 -5.575209 1.1189172 2.0569878 1.5073507 -1.6131368 -0.42869896 4.078476 0.27710745 -4.43273 -0.86627984 0.8372704 3.6301765 7.420273 -7.312115 -1.036118 1.9752365 -3.5292056 1.9520618 2.5754008 -4.421629 -7.6298814 2.3648443 -0.25421122 -0.13440819 1.0982537 1.443265 1.8403995 -2.9712095 -0.95000345 1.2876903 -1.9811349 -4.2125444 0.188905 -1.3724597 6.613275 4.0645285 -2.4351249 -1.9333038 0.8262252 3.1274757 2.230717 0.9460003 1.7153515 -3.9693468 4.746537 2.7394176 -4.8076763 -1.8159237 6.9276867 -1.8842121 -3.3313136 0.20640086 2.1231115 -0.5938684 -3.850976 2.5344965 -0.7073399 1.4785205 4.5189004 1.0769622 0.69896805 -2.4548674 -0.6952092 1.215706 1.7874352 -0.16009775 -0.113720275 -0.060397163 -1.9937224 -4.0077353 1.7559109 2.1162465 -1.3909323 0.48135594 0.4905163 -1.3738015 3.9623952 1.2022971 0.9521785 2.0039048 -0.17045051 1.4371557 2.36779 2.1587965 -3.6622884 2.0034168 1.3723825 -0.06728943 2.318632 -4.026118 -4.235182 -0.9617136 -7.1649146 -0.68393517 2.5936997 0.6884825 -0.98438436 -0.23537216 2.2115073 6.5429792 -0.5111974 -1.3368028 0.15917726 -0.117325574 0.36295915 -0.4781419 0.58995724 -1.347732 0.88050246 0.019310795 0.056854412 -1.0422642 1.1411325 -0.35190463 0.7065747 0.9088222 -4.156581 1.006632 2.4771273 6.3562155 2.1420434 1.4926877 -4.404159 -0.5090192 1.7927773 -2.9358175 0.8890031 -1.3182912 -0.11664707 0.07709217 -2.4726532 0.008472845 -2.8949723 0.36486632 0.7755896 0.42181927 2.9824038 1.2996318 0.91908854 -1.8982936 0.47486597 5.2341976 7.1919947 -3.113929 0.69864047 3.158867 -1.3615646 -0.5956991 -6.7422137 -3.5995972 -6.279022 2.928441 3.9535508 -1.671946 0.6569721 -0.9604262 4.764715 1.4354756 5.6552258 1.5076524 6.167932 -4.2439313 -1.3412033 -5.4155264 -0.6026068 2.9789283 2.473586 1.8827002	2-hydroxyibuprofen(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxyibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3.
62852	0.2678511 4.417678 2.887603 -2.2566106 1.9096174 -9.001291 -0.610345 1.0821342 3.0007985 2.7198443 1.393366 -5.4003243 -3.9220102 2.5470033 1.4307139 -2.2899494 1.7113903 -1.7299275 -13.392441 4.1960697 -4.0317726 -7.4712143 -3.905285 -6.7750454 -5.01637 3.444723 0.5484353 4.953166 -1.369879 -4.2081623 1.2942823 -2.0464492 0.9473245 5.6646547 9.9186735 2.143249 -3.7625961 9.352316 -0.041410804 2.184447 -5.943332 -2.377761 -0.70330834 -0.09370026 -4.3582315 0.05727257 -0.868719 3.6182604 0.25771403 11.431034 5.062485 -0.058339804 5.734387 1.3026391 7.1235347 -2.1704571 -0.71197104 2.721578 -0.7504599 -2.009975 0.3051558 -7.1842904 0.8645668 6.6628513 0.6644361 -0.13737357 0.6046783 0.32317984 -0.05428216 -3.9615195 0.098962784 1.0017643 -4.7770376 3.9916933 -0.22364834 -2.0515037 -6.3194766 7.4756455 -1.084998 0.7573415 -5.4629393 -3.5871246 -1.5696447 3.2820086 2.5020728 -0.6305524 5.3461323 1.8597935 7.7955217 -3.9560103 0.7786154 2.0126426 1.7476945 -0.09984428 0.21419717 -2.6652434 3.973626 1.4442585 2.367966 1.6021801 5.648876 1.7726709 -6.9044204 -0.07654356 0.8159216 4.4118395 1.1589613 1.7365711 1.8522682 5.1863637 -4.791674 4.576914 -0.49856105 -2.0227206 6.997329 -4.2872543 -2.3779597 3.3758788 6.3822927 6.3543053 8.338131 2.8251157 -7.9513474 -1.7460278 2.9787292 -13.441058 8.6115885 6.3191996 -4.7693896 5.7817364 3.9298859 -1.2840023 -5.9593873 7.810754 11.331653 1.8378023 4.530234 0.12989189 10.680499 5.554992 -6.4694877 1.3090694 1.5014321 2.7959924 13.136194 -7.8763347 -5.6767173 10.582309 -8.138149 2.248741 5.515503 1.7192755 -5.768247 2.6497853 -2.7610145 4.474287 9.453776 7.7330813 13.081614 -2.253523 -10.5691805 1.0982779 -5.4615755 -3.1377592 5.8718114 -0.32870778 13.986598 6.1864824 -5.228901 3.087827 5.475215 8.293203 2.7511284 -1.3729303 -2.1606581 0.38348773 9.97995 6.6762075 -5.611274 -5.4184504 -4.5627213 1.590832 -5.8840423 0.27364022 3.3927772 -0.13009764 1.2948592 -3.4303038 2.678094 2.3445597 3.57157 6.8799267 -0.50795686 2.91954 0.059548467 3.723013 0.67769086 3.0893195 2.9166915 1.5191457 -1.8336025 -0.75366133 3.5192697 6.949552 2.5213728 -3.4461007 -1.794559 0.2493525 -0.85804474 4.03665 -1.169347 -1.8102429 -1.560842 -5.588063 -2.2593622 3.5051224 -3.456859 0.040847003 4.736975 -4.3359666 -2.3647943 1.0129683 -1.8501151 5.476413 -7.819013 -3.5692387 -5.971101 0.4069996 0.19493511 3.5144296 0.25352573 1.4829714 -0.31991914 -0.7071971 -1.1933469 0.6215107 9.080984 0.39082125 -7.3221297 -1.9444437 -1.7758905 -2.4237523 1.117312 -1.5395596 5.297892 2.4876976 1.6862516 -3.880507 -2.0977285 1.6903113 2.9787695 0.9860725 -2.6543894 3.0472918 4.13478 2.6065814 1.867208 -8.983322 -5.7564 -0.42940873 -2.6180913 -4.1292205 0.5985826 -2.13017 3.6467113 -2.1361368 3.4751012 -1.0577316 5.945442 -1.4354701 -1.727636 -1.1595736 0.8037728 0.78968894 6.7049136 10.325107 -1.7250128 -4.533794 5.85011 1.2385361 -0.87736464 -2.3628247 -0.72820866 -1.4216743 7.4979672 -2.1583354 -1.6898206 -2.4883618 7.218725 3.8453102 3.9998808 -0.8096102 9.7598295 -0.665599 3.9175825 -8.551121 0.9179353 -1.6683303 4.5999475 3.7527497	Octyl beta-D-glucopyranoside is an beta-D-glucoside in which the anomeric hydrogen of beta-D-glucopyranose is substituted by an octyl group. It has a role as a plant metabolite.
70680373	3.4544206 8.365485 3.1312296 -15.75421 1.6937602 -11.827269 -4.7600174 9.861258 -10.896259 5.8368783 10.753655 -17.177382 0.99114025 -4.6793523 -3.1607563 -6.611869 -3.994651 7.959147 -18.509823 0.12687609 -12.606577 -8.008318 -1.285754 -24.09799 -6.2644377 13.86907 3.4809496 15.993577 -10.6295805 -9.275892 3.9085298 -9.794782 -3.2946093 11.180157 14.435842 12.147461 -9.592177 23.071161 -6.7502904 13.77776 -3.2424114 -17.446297 -2.032502 -3.5420501 -18.969631 -0.9436132 -4.625312 7.0899277 -1.8076955 14.190046 13.148061 7.713454 10.499483 9.7865305 9.163081 -12.777107 4.688719 0.1651119 1.2671323 -7.3551517 -4.259593 -21.114368 5.4002995 22.9982 9.403515 1.7715708 1.4874818 -1.2894108 3.6467829 -5.028098 -0.54721344 -0.934507 -9.585294 9.612265 -5.3733263 1.4972243 -3.5471766 10.326047 3.2006392 4.577284 -14.597716 -2.2115157 1.1845016 13.734172 5.1851454 -3.2284746 6.8902626 5.6614537 24.216496 -9.829267 4.002189 9.260911 8.813939 -2.9784722 1.8078249 0.6835356 0.1937612 1.6938407 6.132164 14.979963 10.69416 8.618614 -9.529025 -3.0283222 -12.945506 7.7081313 -0.62557024 6.85136 6.3575673 16.04695 -10.6949 6.789115 -15.583013 -3.288547 3.145613 -3.6351435 -4.706052 9.228549 11.369832 19.380003 21.07724 8.834512 -12.887968 0.82223034 7.4786496 -27.059591 14.180441 22.184227 -0.039807856 9.75539 22.874403 -11.455343 -8.540867 7.8279014 12.812989 -7.0030165 6.569386 4.241458 25.94882 -2.7488036 -13.104831 1.3848913 2.6577547 10.829022 20.681553 -29.317272 -9.291016 18.9027 -15.864108 1.1477867 4.900643 -1.8821391 -13.692986 7.6957507 -8.511557 4.7279763 9.572311 18.938475 25.73629 -1.4655739 -16.782524 4.734721 -9.4047 -15.024874 13.509876 3.0717287 12.364831 15.006239 -7.5428514 12.277241 4.3060093 18.974176 -2.9695787 0.584873 -6.0316777 -2.8991792 26.175116 12.876468 -25.334333 -27.707464 2.5651891 2.4217715 -9.914569 3.9867237 13.943988 8.985516 -3.5772831 0.9280759 11.548966 18.709034 5.887954 23.526243 -5.788091 -3.6351109 0.051254034 3.2485275 2.4755733 12.456149 9.899468 2.3479626 -9.774055 -1.1537522 6.552136 6.474897 4.4456735 -14.396776 1.7002225 -0.078709155 2.6820164 0.6240809 -4.772694 -2.398549 8.094549 -15.974043 -1.0921495 -0.055960312 -12.594883 -2.3991337 15.308679 -7.591468 -6.290513 10.509883 -7.968322 8.492669 -32.832558 3.9775205 -10.46663 1.7592793 -13.374159 16.866215 0.3155849 3.977143 -10.631506 -7.806688 3.92405 -1.9843565 18.550295 0.7382269 -9.121765 0.64024097 -2.8993154 -5.3742905 7.2339377 -5.601409 9.133941 8.08763 1.6362655 -5.811638 -8.84232 14.341708 11.833398 -0.30874467 -1.6895239 7.0157084 2.0956697 -7.451876 11.708362 -12.341067 -11.897733 -4.9972205 3.5714388 -10.293044 -2.0174477 -6.9466543 9.930554 1.3310783 4.2392907 -9.566903 15.015076 -7.1206923 -8.154164 -8.438494 -1.2146307 3.8168948 4.3791637 20.197416 -6.2115245 -5.499587 12.815083 -7.8716555 -11.109376 0.09492586 -5.6758814 -1.0073063 18.510708 7.5707235 0.32545748 0.1901871 13.068268 11.066007 15.219871 4.7012563 12.269072 -3.9731877 3.9760265 -14.842135 8.05806 -0.5287909 7.9398675 8.400639	N-(2-hydroxytetracosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
221071	0.25581396 3.5410938 -4.0960164 -0.22254103 -4.8402705 -2.975293 -3.885612 -0.14160824 2.1080053 4.507502 3.7878318 -4.3666697 -0.2696418 9.508598 2.2526956 -1.2402241 6.0092535 -0.85273534 -8.905482 3.298247 -2.9758677 -6.9620166 -3.935434 -0.29613468 -3.572795 0.8146385 0.04285925 8.332663 0.23991951 -4.386324 1.5145088 -1.1522352 0.46736363 4.1372595 5.553063 1.184904 -0.6848357 2.5525737 -1.8097498 -2.1161427 -1.3218812 3.005044 4.4600015 -5.409016 -0.47473383 -5.0153365 1.8671398 -1.6273918 -0.16554092 4.684975 5.5833864 -2.947243 3.914668 1.9692239 1.0331562 3.0789452 -0.93655914 -0.030842975 -1.5905403 0.39452016 2.9650867 -2.0246458 -3.2295997 4.529318 -2.0554624 -0.8196467 3.6584334 5.7636056 1.3266404 -1.2827128 -2.1005955 0.8293674 -4.1416492 -0.9684694 2.4416203 -3.0846374 -2.6586003 8.157702 4.053009 5.3573318 -0.9689904 -2.0429265 1.83244 3.8899379 2.0497293 -3.6944366 1.9911655 -3.7676322 7.4307265 -4.5124865 0.6892303 -0.70448375 -0.3745414 -0.27190816 -2.107441 3.5998545 0.8405649 2.1388495 -2.1448002 -2.1003895 -0.7945859 -7.362031 -5.9053965 -0.39272815 5.514882 2.0568697 -0.48640054 -5.3430734 -2.0997837 2.2988925 -4.303621 0.018704742 -1.2884914 -2.0584764 5.0967917 -2.1746545 0.53089213 -1.1767435 3.143688 3.8132596 1.7594279 0.5497864 -3.3774118 -2.504792 5.2821536 -7.4994626 7.09529 1.4333596 -2.4027061 5.626418 3.9290092 0.5937636 -5.9341574 0.91445285 7.8786097 2.8630018 3.4527812 1.989983 4.062856 7.194379 -2.2985404 -1.3099387 -2.0680153 3.3310232 3.4330237 -2.9645836 -2.8604856 2.2812037 -3.5184658 -1.5438917 0.59675103 -2.6218472 -9.756003 2.0732272 0.23282018 -2.5297143 5.216369 1.72248 1.7335496 -5.0585294 -2.9726386 2.221404 -3.106182 -2.2736197 0.022822805 -1.3411431 7.1551127 3.9762459 -5.0263944 -2.7989948 -0.0017879903 3.6427941 2.7706523 0.060398124 -1.1207908 -2.9283206 1.0052006 3.6189356 -0.5724753 3.8088317 -0.7272543 2.3209217 -6.139819 -2.6337614 1.7632667 -2.0560987 -4.4720454 4.020356 1.8650423 0.4917102 2.75898 2.7787423 1.8620552 -1.3830447 0.60546756 -0.49261194 4.81543 -0.73102844 0.7834334 1.8987162 0.06971459 -3.5254376 1.6331675 5.574197 1.04771 3.304366 1.446625 -3.2143807 1.971257 1.9996 0.69348276 2.6107008 0.7382118 -2.9196496 2.194594 0.9797387 0.43450114 0.7929795 -0.8628023 -0.15448764 2.5032923 -7.011 -2.7964134 0.5819918 -2.52627 -4.2445297 2.0675137 -1.2283608 0.85442406 -0.8459722 2.049853 3.9093409 4.0219655 -3.0907857 0.24830468 0.30973715 0.9587422 -0.12797645 -0.45979965 -5.2701883 -2.8651083 -3.4138212 -5.0593467 1.0988346 -2.1276295 -2.5641692 1.0318166 1.5419526 -3.0716548 -4.5400434 3.2426362 2.564075 -0.4111895 2.518353 -0.43198287 2.9904695 3.7976427 -3.0232785 0.21681099 -1.1660938 -3.4662592 -1.1075416 -4.056463 1.5168453 -5.1686273 -0.60204697 0.8721324 -1.7816972 1.0387113 1.6098365 0.53304315 -1.6716902 -1.3385531 3.631428 4.570708 -2.1751618 1.1804717 2.7095377 0.8882867 -2.92655 -8.3241 -3.134846 -2.0823514 5.145189 3.1658006 -3.815944 -5.2358103 0.792494 6.500777 1.7391783 -0.99796116 -0.98908067 8.334626 -0.6217848 -0.78328085 -6.645094 3.3003795 -2.483377 -1.7231728 5.5599823	Alpha-santonin is a santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. It has a role as a plant metabolite. It is a botanical anti-fungal agent and a santonin.
440184	-1.0456237 1.9509505 -0.115996405 -3.8513987 -0.6894857 -5.5953875 -0.93991387 3.0227084 -2.3832161 1.6031444 2.3348079 -4.736351 1.112991 2.6554253 2.3643212 -1.7533416 2.1185803 0.66390014 -6.090254 3.5556674 -3.4159765 -5.165423 -1.4651645 -5.7329245 1.3852788 0.735841 1.0673879 3.9431791 -1.7643051 -2.6822796 -1.0400369 -1.9142001 2.398682 1.8164186 -0.2943344 3.6365693 0.629198 2.4326832 0.8709095 3.4710324 -3.1432898 0.16431653 0.5050594 -2.3977742 -0.6285976 0.58517385 4.095971 -1.5253572 -1.9401984 3.9483776 4.829897 1.6887212 1.7480613 4.0981264 0.3746584 1.4778755 -1.2822275 -1.9115584 -0.9468684 -0.38428926 -0.5864395 -2.429099 -0.6122498 0.8173748 -2.5870974 2.1053727 1.2310898 0.18008398 -0.67808515 3.2856867 2.6167657 0.89237 -2.9485319 -0.3892667 -2.5994005 -3.097459 -2.9114192 1.6630532 3.7805254 3.8389223 -1.1497513 -3.0999281 -0.39409816 -0.07838687 2.3595264 -1.7683823 0.15639728 0.9928973 3.2781088 -0.32176742 -0.7615947 -1.6163807 -0.37682602 2.0497205 0.1554591 1.6258364 1.7679975 -0.6402534 -4.6536193 -0.13657543 2.2146893 -3.0171032 -4.9462595 -3.0078974 0.92973113 -0.8940623 -1.2074504 -1.1045654 1.0780476 1.1086789 -1.2153305 -1.6842785 -3.4997816 0.0013056397 2.8096597 -1.9391336 3.5507746 1.5284747 1.0139066 3.7963047 1.3501405 -0.89887494 -3.6566746 -1.2196901 2.6143064 -2.899167 3.2046857 4.37408 -1.3986498 0.5701131 4.009223 0.99646056 -6.1290555 2.0716875 5.496793 3.150966 -1.2455646 -2.4811468 6.015313 2.2002513 -1.979736 -0.31064835 -1.5643201 3.0953488 6.996621 -7.2334156 -1.0186316 1.7356822 -2.6732497 1.8193449 3.763685 -2.4209237 -6.9589825 0.48704472 -1.1307653 1.4122909 6.2203507 1.3293232 0.45842338 -2.6189659 -3.4620109 0.7454701 -1.3412714 -2.866649 3.3009644 -3.8777997 8.089644 2.7350054 -1.9701625 -1.119805 -0.11294423 1.4580171 5.1200733 -1.114544 1.0274688 -1.0054733 5.0028844 1.7459855 -4.0910296 -1.113707 5.100723 -1.8463713 -5.078172 -0.5080224 2.721445 -0.3938635 -4.2946835 2.88761 -0.41460067 0.6024302 4.5359707 0.82812625 1.6856716 -1.0461589 -4.298167 -0.2293511 2.187506 0.3467589 -0.021210589 -1.5988437 -2.89614 -5.8084717 1.3149185 2.1982427 -1.883502 -1.4586064 0.9777173 0.055354506 3.2908115 2.8245275 0.06519917 3.8934946 1.8666224 1.1461388 4.24159 -0.5319293 -4.4685793 0.70142823 1.9534154 -1.4129516 1.4589868 -0.6783754 -4.7747498 1.9763347 -5.6453156 0.26083604 3.2762268 0.62586176 -0.43363327 -1.6669075 2.1217759 5.406478 -1.1180207 -2.0213473 -0.5917526 0.14903165 -0.23877998 -0.32713738 -1.3671372 -0.56036735 1.0500287 -1.5001712 -2.3858879 -0.16042115 2.0192199 -3.2093642 0.93572575 0.04647146 -3.1307428 0.9205563 2.4020936 4.2991734 0.62036735 0.934422 -3.6801074 -0.78700465 2.7672455 -3.9139366 2.4588895 -3.2726464 -0.7336357 -5.0754375 -0.64298236 0.01492098 -3.3662746 0.36664578 1.9199651 0.8219586 1.6973681 0.52369136 1.0375595 0.5639691 1.146097 5.9345164 5.3706183 -2.4634297 0.06747639 1.382392 -1.0434219 4.184246e-05 -4.788446 -2.326903 -2.5447593 1.6109273 3.3031561 -2.5726957 3.1140237 1.1109524 3.411736 -0.02022329 4.290772 -1.2924453 3.0375047 -1.9517897 0.45020583 -2.915794 2.1380568 -0.27236277 3.974618 2.915154	4-hydroxy-3-iodophenylpyruvic acid is a phenylpyruvic acid derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. It derives from a pyruvic acid. It is a conjugate acid of a 4-hydroxy-3-iodophenylpyruvate.
53239763	2.0483394 8.567284 0.45843655 -3.6201127 -5.5276446 -11.822632 -3.7847269 -0.4649173 3.7861493 7.440521 9.909034 -7.71794 -0.79939276 10.723619 5.6669507 -4.347459 10.079058 -4.469881 -19.338755 6.910312 -1.6583114 -14.363443 -7.7237473 -3.1422029 -9.1111355 0.38571063 2.7445672 12.313575 -0.96072716 -8.686126 -0.52339417 -1.605182 0.4413685 7.847873 14.02704 3.4588294 -1.9253422 7.093876 0.90428674 1.0700948 -5.225105 3.8589685 4.0870433 -5.027156 -2.2225637 0.9813113 -0.09376929 0.57103825 -1.5583744 9.130438 9.177317 -4.1891527 4.4179707 2.5866654 6.4739633 4.708316 -3.721681 5.6132107 -1.7872943 -2.0645633 5.4776235 -4.4783053 -2.7519956 8.535582 -6.011324 0.43004197 4.5538807 6.1693974 0.33851177 -6.881238 1.6279582 3.299258 -10.944501 1.3346022 1.0902443 -3.9831908 -10.084608 11.486167 3.2493918 5.9869323 -5.2308426 -4.5147657 -2.9642658 7.736048 2.5107052 -3.9723303 1.8817095 -2.86478 9.913695 -5.1391554 -0.010664135 -0.7594345 0.94655466 2.5326464 -2.9800847 1.2851835 5.863122 3.1087356 -4.3492084 -2.20986 5.530807 -7.6774707 -10.651855 -1.3704827 5.5072865 4.7578354 -1.2911195 -4.742673 0.791437 5.04067 -7.2735586 4.4856825 -1.203323 -5.6503634 10.067767 -5.6761274 -4.27357 2.6326013 6.194103 8.896918 6.1751685 0.73233265 -3.6286848 -2.3300264 6.315869 -15.812903 11.949471 5.8284903 -6.6763816 8.558592 0.7516043 1.2291427 -10.8223715 6.0883937 15.061587 4.2484007 3.6494067 -0.72512925 13.778634 12.851335 -4.2597246 0.48041236 -0.68405986 3.6145563 11.603658 -11.7660055 -9.092498 8.487291 -6.9276123 -2.0538933 0.5893857 -0.06822911 -11.615519 4.1465607 2.6568484 1.0468255 7.7614007 7.3967905 11.814508 -6.8660436 -9.934969 4.9758325 -3.6382947 -3.440016 1.5599812 -0.23557837 16.870504 8.107369 -9.517509 -2.258158 3.4861748 11.590193 3.308252 0.933325 -3.3000863 -1.2419876 7.6485844 8.454582 -2.4448907 0.87884694 -4.9234285 0.55231565 -13.119452 -1.4282848 1.4229988 -2.0936608 -7.687814 0.5497099 0.029520234 -0.58140844 8.066983 6.795736 3.9378715 -1.0611689 3.8380628 4.112188 9.25354 -2.2206206 2.219384 2.807623 1.0347804 -0.32389614 3.4534743 9.514555 1.7917627 0.01937529 3.075633 -2.2458534 5.1278777 5.09908 0.87197065 2.2882752 -1.8029017 -6.06708 2.4563048 1.4070681 -1.1825428 -0.53855985 3.1738057 -0.32525617 1.2909273 -0.31939915 -3.962746 4.0130167 -3.8583705 -4.1285057 -2.2958214 2.1873865 3.8214908 2.4969308 2.5241838 5.1092305 2.1380022 -3.7293744 -0.47436598 0.16738752 3.8057718 -3.2328365 -8.854405 -9.81232 -4.0242276 0.1846133 -4.2811146 -0.008805931 0.34224552 -0.45185658 -0.8789944 -0.4407383 -4.3016915 -1.6202718 3.5763645 2.5378754 -4.569646 2.6754198 2.506947 4.12316 3.0940099 -4.8028708 -0.89050066 -0.923182 -6.0532727 -5.6374445 -3.366931 0.8999102 -2.7457209 -0.76495326 7.4815726 2.5490737 5.145953 -3.4056513 0.74881613 -1.4273926 -0.15836994 7.4137836 5.7238426 6.406625 -0.45096064 3.0921795 3.6299243 -0.48608753 -9.098589 0.6839359 -1.424463 2.1168003 4.320336 -3.7844706 -5.673648 -0.052303866 8.914246 5.5225987 4.7694316 -1.5942386 12.345209 1.9100692 -0.75046825 -10.936735 2.0288153 -1.4842378 5.1623015 5.437338	(S)-2-trans-abscisic acid D-glucopyranosyl ester is a carboxylic ester that results from the condensation of the carboxylic acid group of (S)-2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It derives from a (S)-2-trans-abscisic acid.
126456461	-0.30419207 12.231046 -2.7103214 -6.992316 -2.6108377 -5.853686 -10.852038 4.8761272 -1.8077669 3.317669 10.975875 -13.224482 -1.2514362 14.425726 2.075893 -3.5241144 1.9339157 -0.33161968 -17.507353 5.9325895 -7.39184 -6.9932547 -3.5099618 -6.892687 -5.267618 1.7580831 0.79256904 6.501241 -3.1234396 -10.021145 2.5568542 -1.9388784 0.75602883 9.396252 5.8808084 7.9949684 -0.32657146 4.743558 -2.1850076 -0.6852443 -2.144588 1.0651592 -1.8411028 -4.954378 -3.0447693 1.8558519 7.5461144 -0.25249937 0.00118424 7.089892 8.376672 0.008609489 4.2178965 6.312262 1.4522823 -0.72000915 1.5221703 -1.8171868 -5.6572785 -2.3590589 -0.9422097 -4.8428407 3.647305 4.4205 -3.7596636 -2.4758315 3.2273407 3.6918244 -4.3862414 2.7916553 2.7895057 2.180365 -6.4224105 -1.9244972 -6.0263286 1.4227687 -5.184966 6.9734654 8.2060175 7.9960628 -2.2877693 -6.6540174 3.4977665 4.0276556 -0.79497886 -2.2540655 3.2736332 3.51866 10.691235 -4.992912 -4.9936647 -7.129105 0.06557479 -0.43300012 2.721542 7.9237347 0.6999523 1.8596687 -3.8642862 3.9503503 0.3758796 -6.4403577 -9.035402 -4.1129346 3.8295162 -3.9225194 -1.3668377 3.657152 -1.0134828 3.4605453 -4.9393916 -5.372966 -6.6813097 -5.27998 10.825173 -5.508024 0.09187995 3.8556418 4.448996 9.091261 6.5090466 -0.5049821 -11.638297 -1.3267932 7.6766233 -5.499628 12.477958 8.623329 -2.8284068 4.3360634 6.2749343 2.6966898 -12.052395 3.1065378 13.945192 0.96451193 -0.37090322 -2.5293756 11.426538 7.547868 -5.035532 -4.466442 -3.581984 6.7943077 10.444965 -8.401938 -4.6808095 7.0365334 -7.5278397 0.73480636 7.241327 0.093088 -17.770332 2.6436286 -0.6261069 -1.8834746 7.634699 5.131593 3.597686 -8.532042 -2.436217 -1.7195171 -9.623687 -4.5012016 6.9754305 -5.4921427 12.152324 3.0350568 -0.2776822 1.6452966 -0.3134157 -0.604641 8.757608 -4.9449496 -0.22803654 -0.86279047 8.243469 6.280243 -1.8339386 -1.5221143 1.4608464 -3.2257354 -4.436264 1.0129197 4.8638043 -2.5646648 -1.7175533 5.7712746 1.8576235 1.0543969 8.568479 1.8661674 -2.8616862 -2.5079052 -1.4957888 0.0051980168 -1.7500279 -2.9522495 -0.49589807 -3.1092014 4.4149375 -3.7589376 1.5537686 3.8543878 0.977979 3.1106515 -1.81077 -3.2217789 8.66189 1.7021365 2.717002 7.549658 4.4638295 9.0534725 3.1155374 5.27433 -0.55474156 6.7791443 -0.8183549 -3.1165507 1.0053874 -13.324041 -5.3029904 0.014313407 -10.945312 -0.6850887 6.7676535 -6.3792367 0.1556368 -2.6195343 -0.98508966 8.029561 0.6500397 -3.6185017 1.1871381 -2.465487 1.4932059 2.1810317 2.5342681 -1.3719287 2.3125412 -8.937031 -3.7475154 -2.719202 6.069859 0.58151484 2.801347 2.3825896 -2.1230135 3.6086373 6.193386 4.5830727 7.5568314 3.5862825 -4.298083 -2.4998736 3.8893154 -4.9919424 -0.3813832 -5.3440003 3.153493 -4.3898287 -6.703342 5.954543 -5.801656 3.849811 -0.50287354 0.67352635 3.8420627 2.2758572 4.4670887 -0.20627117 -1.6407548 5.167331 15.043644 0.15279172 5.775193 -0.9681282 1.0797598 -0.13937175 -3.4663737 -4.9580107 -0.5715964 6.6883216 9.763864 -2.2818942 -0.2969722 0.7553184 6.004743 -0.79553175 2.196467 -0.18988058 10.964394 -10.114586 0.43503654 -8.566751 -2.2362251 4.4725356 0.30087376 2.686771	8-demethyl-8-(methylamino)riboflavin(1-) is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-demethyl-8-(methylamino)riboflavin.
70680290	8.488931 19.895956 6.682946 -12.180796 6.761578 -26.839258 -4.2991805 19.40447 3.0949886 14.396779 18.403221 -19.326782 -1.7787455 5.021899 3.8972504 -13.008725 3.2974067 1.0787064 -34.338413 11.135515 -24.957767 -21.034512 -19.239243 -23.863485 -17.669743 11.9851675 5.1165586 22.350285 -11.464273 -18.040892 -0.79084724 -6.107628 1.376208 18.547556 22.051208 11.729446 0.4681426 26.453543 -2.686163 10.403027 -14.909382 -5.6864395 -3.960109 -9.353703 -23.709568 0.64152193 6.9948883 1.1527658 -4.4151716 11.490405 26.304642 0.5505812 16.558537 13.66871 21.087854 -9.416544 4.508472 -3.4921281 -8.591004 -13.41137 3.9793594 -18.309118 9.962375 19.588793 -0.45810166 -0.18865472 8.223278 2.3021023 6.8703775 0.449613 0.5153755 8.094718 -22.718424 9.972167 -3.7994556 1.4404948 -20.183435 9.897783 7.25298 8.021934 -12.453245 -12.137768 -2.2683136 11.196307 4.6962957 -3.584253 14.077082 10.536143 22.480799 -11.570689 -3.8864274 3.3633697 9.205043 2.8737478 -8.065662 0.771011 15.487083 -1.7381537 6.9954443 8.112876 12.457142 10.669337 -13.179637 -2.2263846 -8.151181 -1.056953 0.51487607 -2.0268333 9.875236 26.82686 -20.873735 -2.4246297 -17.523243 -2.416193 15.783417 -0.28655365 -2.251079 2.3285213 16.146914 18.954735 25.403017 -0.43695006 -28.520002 -0.80038697 12.539272 -31.413414 32.71217 22.26134 -1.0984497 22.830725 20.741938 -5.1760836 -20.021193 20.717264 27.159283 0.13886866 10.185846 1.8521782 34.78618 14.275095 -4.9306536 -5.739636 3.2350864 20.081366 32.12415 -31.553596 -7.2682614 31.383547 -25.911777 3.1276565 16.07478 0.90914834 -26.28762 3.3236053 -8.160785 5.9771657 20.409512 25.398325 29.911945 -11.006927 -18.795065 4.318895 -22.823563 -16.132654 12.52569 -11.838914 29.266623 17.03292 -21.1288 2.6519852 8.133273 17.401827 10.234507 -6.164935 -0.2468968 -8.856894 30.50803 13.7352 -7.568837 -15.390722 4.162122 0.028358258 -9.937792 -2.1348214 15.887645 3.6646516 -5.4584637 -1.166924 6.0725274 6.56746 16.714865 20.358875 0.4072735 -4.2499146 -8.850987 4.102113 3.4418004 1.6094931 0.13288069 -1.194236 -14.569683 -11.306055 13.20014 20.100746 3.2103136 -1.383333 4.229225 -2.0934598 13.531118 13.763524 0.41296312 0.91897297 1.9304755 -2.0841274 -0.9622536 10.037722 -9.032821 5.889524 17.726482 -1.7919374 -4.343287 -4.1365857 -12.596584 9.381437 -27.243492 -8.763003 -6.150426 1.0915533 -4.3303895 2.9382403 -1.0701821 14.649823 -10.583701 -9.955988 3.309296 1.6328733 24.51622 -4.8468723 -4.1262555 -3.6014154 6.489792 -0.79930663 0.31027174 -8.476407 14.881025 0.52979994 4.3310637 -7.191634 -6.183855 2.3488204 17.922338 7.2380996 4.6975994 1.1099983 -2.890408 6.3282886 8.425231 -22.421345 -8.220379 -6.364839 0.22224513 -12.200482 -2.62168 -5.0046372 10.375534 -3.0795946 5.68389 0.19723147 13.573923 -8.734484 -3.3640833 3.4800944 15.553426 2.1322775 23.032207 10.302919 -2.3458066 -14.950997 3.3438375 0.477157 -2.061691 -6.9053445 -10.752958 -1.1900417 18.329315 -6.3207574 0.26141682 -7.6874137 11.644947 -2.2596273 22.79244 2.6579044 17.459915 -7.537511 5.0980735 -22.044657 0.42467475 8.618442 8.319765 11.443081	3-oxoisooctadecanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisooctadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisooctadecanoyl-CoA.
5018	0.30527213 5.2637334 -3.1175392 -2.4201868 0.7317091 -5.4017863 -8.035409 1.2006775 -3.3300166 0.9404589 5.6310463 -5.2223387 -0.854036 8.985053 3.9502985 1.3707445 5.254737 0.9528355 -6.243046 5.3783593 -4.964059 -0.284468 -1.5494487 -5.8149204 0.7881428 0.23286119 -1.4483027 8.556697 -0.6413847 -2.1266546 -0.39688343 -2.0931168 4.134056 4.7549014 0.44316334 2.3869138 3.373417 1.3857911 -1.3029093 -2.241601 -4.3624086 0.56344765 3.851828 -3.875985 0.14382309 -3.3068845 7.015579 -5.8431597 0.7191061 2.7609427 4.4625673 -1.3866326 3.6086628 0.64953434 -2.2747347 2.1073503 -5.0222926 -2.1768131 -5.3883886 -0.9731177 -0.36995593 -0.04262664 -2.1781008 3.955771 -0.088483065 -0.0019566417 -1.4742732 2.348023 -1.9442918 2.7246401 0.32139438 3.5440261 -0.14065397 -1.1679497 -0.0669172 -3.2213695 -3.279189 8.271588 8.134869 5.8831277 2.371104 -3.1263242 0.16992354 1.9186587 -0.649119 -3.7941682 1.2722522 -4.04687 10.410084 -3.4624245 -0.3187905 -6.532269 -1.4027357 0.913365 -1.2560775 4.221864 -3.2228606 1.3141559 -6.1396146 0.117251806 0.52954894 -6.7705507 -6.7992597 -1.528684 5.1181736 1.6009184 -1.1519127 -4.212664 0.106148444 1.6402785 -1.6319747 -3.8776412 -1.8748685 -2.9839697 8.065692 -6.027171 2.0980325 1.320356 1.652148 5.144646 1.6126282 -1.0635875 -3.9375265 0.5147538 8.034237 -6.684039 4.850767 4.5181136 -0.6927328 2.0030775 2.2102284 0.060871325 -9.382761 2.9960835 7.618191 5.231376 -0.25764796 -3.089548 1.2383244 4.956373 -2.4266531 -0.25743943 0.89885557 2.8416636 6.7953196 -4.801989 -3.1471527 2.7584908 -6.1178975 2.4225018 6.580967 -4.665167 -9.983781 1.2266681 -1.645805 -0.3184184 4.252209 -0.22916847 -0.6866164 -6.9712625 -1.9325538 -0.892051 -6.1868043 -2.7417898 1.0926206 -3.6476083 9.989733 3.7227802 -3.2311108 -4.9259844 -3.281468 -0.8902804 6.9258986 -1.5312736 2.4581912 -3.4822955 0.5868601 1.0361602 -5.2795243 2.7688444 5.645156 0.8069639 -5.915303 -2.6432605 5.084479 -1.4465754 -5.10267 2.7739043 -3.0299394 1.7743258 6.9012146 -2.372177 0.7480034 -1.952675 -5.994745 -1.5709442 3.4292922 -2.6237807 -1.0675839 0.80880284 6.131313 -7.606608 2.8416092 1.4262083 1.7622416 1.8100181 0.068494394 -2.3726869 3.5399897 2.940623 -1.425952 5.422774 1.0607598 0.78348285 4.4476624 1.0914165 -0.5350685 -0.1743154 -3.8569438 -2.0479476 6.1902065 -9.89125 -4.4984574 -4.404819 -4.8883815 -2.2086756 4.551049 -4.911348 0.6471497 -3.1533382 3.7772741 6.1644373 4.1997423 -0.47287613 -1.6615059 1.0478348 -2.611205 1.3699251 -0.55230546 -0.58492017 -1.2064921 -7.79189 -5.132901 2.1061795 -3.4041874 -2.1274233 3.4221473 1.3201206 -4.519246 0.23325264 2.305005 7.8959103 4.5898056 -1.3155417 -4.3595653 0.09234017 4.4750357 -4.31313 0.9886987 -5.676224 -2.3884146 -1.2903627 -5.427386 2.4693427 -9.043705 -2.6079016 -2.964966 0.7394483 1.2332377 5.7589645 2.2904608 -4.317497 0.15031269 9.543176 9.424859 -6.400462 1.9178498 4.450025 -3.6380134 -2.2111418 -10.3414955 -5.8186693 -5.5623593 5.7738557 3.0508764 -3.7906296 2.5997045 -1.3781548 4.464577 -0.42278954 0.10665481 0.9421438 6.727835 -2.6896992 2.666869 -4.5228243 2.4879808 -0.49532908 -0.62531173 3.7698019	SCH 23390 is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 7 and a hydroxy substituent at position 8. It has a role as a dopaminergic antagonist. It is a benzazepine, an organochlorine compound and a tertiary amino compound.
656501	-0.7129093 15.615853 1.8706046 -3.2602992 -1.479364 -23.370596 -2.6043055 4.63243 8.189718 6.677893 6.3109174 -10.295825 -7.514497 8.120958 1.5717316 -0.9064976 6.903674 -3.7396173 -27.15744 13.740667 -8.903437 -18.46065 -13.849135 -6.7819486 -8.59732 4.188193 2.5168018 9.722205 -1.2744291 -11.827033 2.3301983 -5.019567 1.8970423 11.310205 16.551176 4.386591 -2.8015025 10.783026 -0.22488658 -1.020525 -11.005555 7.36374 1.7355781 -2.4147413 -10.051772 0.22434571 1.8598313 6.4861317 -5.246176 14.452911 13.158381 -1.6411158 8.136371 5.4620523 10.873189 0.5635043 -1.5092155 7.1355286 -5.6540947 -5.887087 7.153635 -8.856444 6.660798 11.227725 -8.587558 -0.9985853 7.175819 4.327866 1.4213518 -3.3453665 2.1577983 6.5729194 -14.424254 3.564705 -1.2146577 -1.8030822 -13.423032 12.41749 2.5687132 5.6952305 -9.389868 -11.6597185 -2.4415762 4.6969094 4.158619 -4.9614453 10.748858 5.9847875 12.466421 -4.4396744 -1.026757 -4.821906 1.8300358 5.1492996 -3.3830633 3.8728456 9.257689 -0.6127648 -3.5244918 -3.2461808 8.595377 0.60924417 -16.224483 -4.646696 7.410368 -0.8407247 -1.4177918 2.5527012 1.2714751 11.752434 -9.44087 -2.0865848 -2.2290392 -2.376072 18.244823 -7.4598236 -4.0602713 4.339762 11.603559 8.820176 8.615452 0.8041426 -18.407866 -2.9408658 10.188445 -14.258457 18.44014 15.002428 -8.458386 12.947214 3.1441152 8.261414 -18.445961 15.552008 26.408129 0.49763307 5.536711 -0.19451672 22.459753 13.276909 -2.740808 -2.6799982 2.9403496 8.502743 23.876633 -12.612236 -7.814819 20.454216 -12.501784 2.8565266 9.596866 3.6380365 -18.891851 2.3194642 1.2910104 7.155391 21.240767 13.956018 18.29992 -9.129262 -15.196569 -3.486779 -15.848288 -4.245378 3.262524 -7.9395714 31.614042 6.7830734 -12.151536 -0.24262246 6.830652 7.034899 12.85269 -5.6839085 -2.4423416 -0.5721166 20.61121 12.986982 -1.7757225 0.18328954 -6.522018 -2.4885077 -11.379305 2.1341846 7.379403 -0.7889439 1.1453779 -4.4931817 5.247529 -2.1975381 13.983115 6.052965 4.6321077 0.1712458 -1.4603525 9.38833 6.9128504 0.12270239 -0.16584957 -0.93129814 -2.9056323 -3.1487718 7.8734117 13.184652 7.573574 0.91973424 2.8713884 -4.8140473 6.138349 8.685971 6.9879894 1.4525938 -4.3831186 3.1640563 -0.23980652 8.734272 -4.2943563 2.8759186 8.295452 -4.534227 -1.0409963 -7.718906 -5.4156003 9.74849 -12.278477 -8.581059 -8.408742 3.5490198 0.21493718 2.1730852 2.7401428 6.2846665 -0.74271137 1.4142833 -1.8016946 -1.753106 10.739158 0.966586 -11.329506 -9.800638 1.5914624 -4.2490125 -5.700312 -2.111879 9.561148 -2.476076 -0.4249168 -5.5812616 -4.238436 -0.7046942 10.846797 6.210857 -1.4241817 5.8289604 3.7677412 8.096435 1.9686936 -14.246676 -5.99163 0.85233027 -5.803967 -6.80733 -0.13103771 2.014822 2.960955 -4.572201 7.197647 3.470964 8.317174 -4.418489 2.007144 5.3005376 0.8381345 -1.1283027 19.062464 14.114596 -0.7961971 -9.999838 1.7988368 5.3242316 0.7974606 -3.758978 -0.012795903 1.1757941 9.946207 -10.159055 -5.271243 -3.9318714 10.1435995 0.2775389 8.009775 -11.372901 21.330984 -6.7416654 1.0569903 -18.307404 -4.071338 -2.1397352 7.879789 8.171185	CMP-N-glycoloyl-beta-neuraminic acid is a CMP-N-acyl-beta-neuraminic acid in which the N-acyl group is glycoloyl. It has a role as a mouse metabolite. It is a conjugate acid of a CMP-N-glycoloyl-beta-neuraminate(2-).
516893	0.09515611 0.69981796 -0.07448408 -0.50812817 -1.5802999 -1.5202283 0.70489776 0.74447227 -0.10915937 0.49687433 0.9550593 -0.5708662 0.1559582 -0.6854623 0.08452317 -1.2549038 -0.14342421 -0.549528 -1.2916541 1.1694708 -1.2934309 -1.5606995 -0.9211036 -1.2766906 -0.7298138 -0.20928726 0.19285303 0.32900116 -0.2784906 -1.8642764 -0.9577811 -1.2427795 0.8629999 1.3778641 0.67857194 0.9052241 -0.10095048 0.6681794 0.7562072 1.9291008 -1.6068044 0.26899007 0.5901965 -0.0038486347 -0.4956201 0.9426614 0.77975124 -0.16588944 -0.87880206 0.15804848 1.766232 -0.116596386 0.705161 1.6928135 1.2065654 0.6873578 0.44069403 -0.29594412 -0.23150897 -0.0908708 0.6208697 -0.49379933 -0.25347558 0.22998098 -0.99491566 0.8661319 1.2405615 0.064993314 0.32813656 -0.20130807 1.1614861 0.6116227 -1.2173429 -0.9942553 -1.2318858 -0.8711078 -0.8821638 -0.08223313 -0.0049475506 0.48228958 -0.58891296 -1.6269755 -0.8198885 0.19925071 0.5617158 -0.8726815 -1.3960712 1.1773115 -0.072028115 0.58425707 -0.31206012 -0.038355976 -0.3068587 0.62236553 -0.44497448 0.56635326 0.8456918 -0.91442436 -1.0545025 -0.28621826 0.9433768 -0.9586513 -1.0296332 -0.8654765 -0.6213479 -0.3927218 -0.5850336 -0.19823135 -0.05521415 0.460114 -0.10264194 -0.017681107 -0.29116863 -0.028484697 0.58621734 0.11426597 0.34458804 -0.33228114 0.395708 0.57342005 0.78763187 -0.7273994 -0.75480294 -0.4684513 -0.26999533 -0.32651967 1.1989675 1.2868398 -0.32904673 -0.09415684 0.36319476 0.056922287 -1.6145924 0.46719244 1.1509213 1.1066025 0.7134946 -0.4673037 2.6214168 0.20252553 0.059026793 0.3092683 -0.29478723 0.74912614 2.0504496 -1.4261376 -0.8929111 1.3409505 0.5487008 0.40540951 0.26724908 -0.27051786 -1.2704395 -0.3720495 0.36773866 0.4407814 2.0618613 0.26304933 0.611305 0.18403791 -1.5572422 0.36159718 -0.32002604 -0.23344341 0.0925944 -2.3904297 2.575626 1.2357739 -1.2441534 0.68513024 0.5176916 0.42994997 0.7648748 0.27884316 0.56190693 -0.23043333 1.1948092 1.2566941 0.53613865 -0.6514405 0.8615248 -0.5950974 -1.5084796 0.27031392 -0.14934045 -0.10735749 -1.4768245 0.878261 0.44884667 0.46488953 1.7098252 1.4939638 0.47640523 0.23626897 -1.1793723 0.45689374 1.3461992 0.2203259 0.24281913 -0.67696697 -1.4634988 -0.23602134 0.7000524 1.9930103 -0.9221892 -0.45924455 1.0858178 -0.056193188 0.5347923 1.1747456 -0.3346139 0.37284362 0.15211374 -0.25029707 2.1516392 -0.6206482 -1.5431933 -0.6434952 0.9854308 0.9047657 0.7851995 -0.24404922 -1.2233784 1.1795563 -1.6912664 -0.7278507 0.15567166 0.42916667 -0.5453307 -0.26802325 0.46483204 1.2004406 -0.64784503 0.50979257 0.27257544 -0.19989663 0.607126 0.026218086 -0.8196673 0.16064015 1.163897 -0.6952276 -1.3365847 0.22080186 0.51925623 -1.1715151 0.5857213 0.7146316 -1.1771765 -0.63121474 1.552195 0.49441457 0.049961478 0.7967018 -0.29620877 0.103150465 0.70993114 -0.9059752 0.36824667 -0.98893666 0.5570739 -0.7879421 -0.11786049 -0.24785365 -0.79515517 -0.14487502 0.3962404 -0.22915594 1.2593555 -0.5345724 -0.0117589235 0.7799817 1.5752712 2.1696267 1.011656 -0.23882857 0.7528167 -0.102025434 -0.8643869 -0.1528781 -0.6068201 -0.29457027 0.013024569 -0.2876991 1.2772433 -1.0672638 0.11862007 0.06316675 0.24032652 0.3482983 2.7930288 -0.7926114 1.3452088 -1.1322455 0.07458234 -1.2030352 -0.5493467 -0.29880366 1.9806956 0.27658123	Potassium hydrogencarbonate is a potassium salt that is the monopotassium salt of carbonic acid. It has fungicidal properties and is used in organic farming for the control of powdery mildew and apple scab. It has a role as a food acidity regulator, a raising agent, a buffer and an antifungal agrochemical. It is a potassium salt and an organic salt. It contains a hydrogencarbonate.
4277439	1.1136522 -0.788835 0.8781866 -0.73621273 -3.5099225 -1.4670268 0.79227245 1.1396344 -0.08187799 2.77205 1.4910029 0.16465624 0.51661754 0.5081585 -0.13360146 -1.1513611 3.7940717 -0.22700764 -2.1571467 0.3620094 -2.2054398 -2.2618752 0.05718214 -2.9483776 -2.2071724 -0.72201943 1.7067429 3.6609113 -1.6199663 -1.0342048 -0.90204597 -0.67046076 1.3097246 3.0486004 1.3034028 1.7880489 1.8409423 0.6517938 -0.7372363 2.9957478 -0.71031046 0.22540072 1.0242436 -1.2459404 -0.7975306 0.7623553 2.200573 -0.6397117 -0.9461888 0.9009295 2.1666436 -0.036015525 2.2706695 0.7850143 1.6560116 2.9510734 0.8559654 -0.53173715 -0.22636434 -0.66556054 2.1664186 -2.1503003 0.9171091 2.077172 -0.38485944 -0.5380112 1.8423451 0.59967464 0.82863235 -0.08273505 0.12318483 1.9378699 -2.8336039 0.78902423 -0.3040638 -0.15691864 -1.5276378 -0.48014033 0.95135874 -0.05340763 -0.7059073 -0.38189033 0.2401681 0.8210563 0.9502841 -1.3668276 0.5055149 1.6659521 0.926845 0.45338818 -0.63798386 -0.37342638 0.27477884 1.6160656 -0.5566741 1.9259607 1.601359 1.3947284 0.10131487 0.48538202 0.962124 -0.16782647 0.5389396 -0.58094376 -0.97182554 -0.43060035 -2.3383522 1.30941 1.42613 2.3507938 -1.764454 -1.4431894 -2.046838 -1.6279603 -0.33194986 0.27706417 0.098126195 -0.0639088 0.5856524 0.85567087 0.42976114 -0.7237233 -0.06816326 -1.2122333 -1.1221696 -1.5105783 1.8218886 1.8873618 -0.034607597 2.782628 0.8724691 -0.800176 -2.4787016 0.5306335 0.89154327 0.7341416 0.49248198 1.363649 2.8769073 0.38103294 -2.426422 -0.9251521 0.24288765 1.8096101 2.6944027 -3.977048 -1.1831431 1.6486508 -0.72688705 0.83790743 -0.33883452 -1.6886706 -2.6095073 1.1823063 0.050760165 0.2883372 0.07908543 0.7715204 1.6881708 -0.21169303 -0.98210096 1.1910517 -1.3221161 -1.7480688 -1.7233446 -0.5915996 2.7769394 2.6662197 -1.8217365 -0.5240648 1.3041943 2.285512 0.43761066 0.8453238 0.95633304 -1.6785188 2.3506389 3.2976165 -0.49570554 0.08401549 2.7092967 -1.4546046 -1.2602646 0.9047849 -0.30366597 -1.1187111 -1.3075078 1.2519246 0.12739679 0.7573662 1.5649447 1.2664617 1.0583633 -0.4148532 0.9575577 2.0725176 0.7694465 -1.3381047 -0.039661393 0.22488381 -1.5819259 -0.56312597 1.0835705 1.3795269 -2.1936762 0.34197298 0.5246273 -0.057591125 1.5621016 0.8264726 1.551452 0.64458793 -0.5993508 0.6025591 1.314127 0.67309445 -1.7375954 0.06565195 1.4906404 1.584789 1.0874332 -0.6246645 -1.2192335 0.6838064 -2.771039 -1.5871291 0.22288243 1.2541441 0.10841046 -0.29741693 1.0423466 1.9769983 -0.59876126 0.2832579 0.511901 0.31757578 1.0013814 -0.5489694 0.02363713 -1.2378274 1.2585361 1.2800589 0.10007851 -0.9053088 0.7701902 0.45852226 0.30024272 0.8843544 -1.4290483 -0.34019542 1.7002834 2.7116637 0.60839295 1.2274379 -1.587626 -0.039854757 0.33173183 -1.0801097 0.5439473 0.5329318 0.17235544 0.873324 -0.5296271 -1.1036999 -0.5405679 -0.13081941 0.8230003 -0.16471212 1.8815616 -0.28296572 0.3235749 -0.16142797 1.7037064 2.2665348 1.9075766 -1.2415513 -0.9955307 0.5591136 -1.4088916 -0.30642605 -2.8161964 0.0012834594 -2.8937268 -0.7460197 1.0854665 -1.1538107 -0.80159605 -1.2084818 1.6301134 1.3951472 4.0167456 0.32426268 3.3680463 -1.9118807 -1.1309503 -3.378041 -0.30477804 2.688861 2.3722546 0.13181278	2-hydroxyisobutyrate is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxyisobutyric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from an isobutyrate. It is a conjugate base of a 2-hydroxyisobutyric acid.
92865	-1.1314497 3.634992 -1.5036554 -5.682548 -1.2992033 -6.8059144 0.8434013 4.541188 -2.3240385 0.6367333 1.4020183 -6.8154254 0.13266882 -2.573028 -2.0912778 -3.8170118 0.14913327 -0.4737889 -6.9017954 3.9938738 -4.966281 -6.257236 -2.67657 -6.380765 -1.8104199 2.6718092 2.7750835 1.9981966 -3.749178 -6.676217 -1.2550515 -2.9512572 2.6248631 6.4588747 2.4295185 4.7747746 -1.4645681 5.2512536 1.1316783 7.851407 -2.9673188 0.3648936 -0.719651 -1.1278831 -8.344739 1.4501173 -1.1614261 2.7770321 -3.3153703 4.8583193 3.805487 2.0243232 0.81382203 4.4643354 4.321486 0.32719713 1.401159 0.6542459 0.6223654 -2.2794695 -0.21397471 -4.76376 5.1854153 5.654684 -4.8417883 3.7910347 3.8188608 1.9690139 1.3599329 1.2540927 2.596918 4.663163 -5.314302 0.48062697 -3.5059738 -1.8996949 -3.4935024 0.67836213 0.32531834 4.3733783 -6.010179 -4.777169 -1.4260256 4.269265 3.68284 -3.5453703 -1.4052005 4.6247296 4.151403 -0.037800908 -0.5915206 1.27718 0.13567401 4.603163 -0.36949953 1.3207376 1.1897062 -2.0984795 -3.2445164 0.64485276 2.2282548 1.6953113 -4.215161 -4.2088327 -1.9792905 -1.1278929 -3.2043636 0.26293215 -0.86068285 3.5322247 -3.3906837 -1.8664613 -4.9029965 0.45167187 -0.6133587 -1.779133 2.120643 4.07428 1.7763338 5.436984 1.7733492 0.6499704 -4.535744 -1.7540572 1.3970298 -3.6806405 6.9992733 7.7036624 -2.279524 0.7528521 6.7926455 1.0227907 -4.1781826 3.8627949 5.59267 -0.8584089 -1.7715535 0.27661318 12.371407 -0.74660987 -1.1279125 -0.13338539 1.4665114 5.768579 8.132267 -9.286325 -3.4001613 4.42277 -3.9249108 1.8638773 1.9795821 -1.6167344 -5.7332387 1.9907172 -0.16468517 1.5051485 7.6918945 4.3196607 6.5876923 -1.6465116 -8.819728 0.9252147 -2.2715576 -4.375158 0.9504114 -5.9074106 9.210187 3.84835 -4.3353977 0.8950981 -0.16100904 3.6344078 2.3689969 1.0362179 -0.83563846 -1.8031982 10.959968 6.511306 -7.154199 -8.536963 4.9357243 -3.3438597 -6.429199 3.1173272 5.8284802 4.336124 -3.2786453 0.16435832 2.924086 4.2315545 6.630702 6.4029994 2.3192983 -4.0056562 -2.5795074 1.2321978 2.9365895 3.5705423 1.7476766 -2.4668481 -6.4684534 -1.1253976 1.7416136 4.2947326 -1.2124138 -2.6800025 3.7439945 1.7984546 3.8198829 3.6573186 1.2186188 1.4511099 0.29855746 -2.2797608 4.5378428 0.61664546 -6.7868457 -1.941905 5.9233413 0.0039262325 -1.4662678 4.3286753 -5.3241854 4.548612 -9.281699 0.78990895 -3.344484 4.2141576 -5.42235 3.6436915 0.545813 2.441667 -6.310841 -3.37534 1.3592703 1.8091288 4.6349297 -0.02640897 -2.4216974 -0.6375602 1.2878963 0.2667572 -1.2644311 -0.012559742 1.5929642 -4.6626635 -0.5876515 -1.628985 -4.0782275 1.1232502 6.9010878 2.0303416 -2.2241626 2.8372371 -2.1552675 -0.28706136 7.086436 -3.6808903 0.3939272 -1.2489295 0.7007341 -6.294182 -0.513934 -0.2762075 1.3427192 0.7970319 4.0309076 0.43167892 4.6009436 -4.410091 -2.9260318 1.035286 4.4184313 4.6388288 4.9461474 1.267461 -2.446206 -0.9617983 -2.259194 -1.9903398 -5.8018537 0.71780694 2.204933 0.07311989 5.431062 -1.5425671 0.6815059 0.3734656 4.4069 -0.3077845 9.319966 -2.9991436 4.7642956 -2.638071 -1.7981492 -6.131461 1.8181357 -0.29907712 5.7455735 3.3306231	Gamma-Glu-Glu is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid. It has a role as a human metabolite. It derives from a L-glutamic acid. It is a conjugate acid of a gamma-Glu-Glu(2-).
126843503	0.25701842 8.159072 0.22348869 -1.5184318 -1.7829114 -8.546461 -0.92575294 3.0756843 0.23524658 1.52055 4.6102643 -5.2968473 -1.2666239 2.674947 -0.028886423 0.066710174 0.085689664 -0.51748276 -10.082798 5.114747 -5.7532425 -6.1783 -3.6201856 -3.8450797 -4.582814 2.0986085 0.9243501 3.1926763 -2.2216558 -4.861279 -0.20812307 -1.5771439 -0.091657266 4.195629 4.8645635 4.1775303 -0.47228366 4.322112 -2.221676 1.86375 -4.1826415 1.1186892 -2.426546 -2.7111604 -4.773946 1.8127304 1.4831676 1.4995396 -2.0888596 3.1711397 5.461889 1.2020371 1.676911 2.6899552 5.0412493 -0.1991254 0.889181 2.244361 -2.3369474 -3.2664456 0.5180464 -5.301461 4.907564 6.5358567 -1.9793447 0.8928195 2.93036 0.018021151 0.45645934 1.4533788 1.6189902 4.7891107 -4.96648 1.5743489 -1.6944193 0.07532121 -4.5844684 2.0963979 0.6826387 3.1818895 -2.3751478 -3.4927478 -0.20085286 1.5083747 0.37911874 -3.9107044 3.6753252 3.3849401 5.808346 -0.49342266 -1.2155842 -2.937931 1.0773544 1.045568 0.039115474 3.5539634 3.1855805 -0.74210525 -0.66381764 0.48278013 4.711327 1.6406223 -4.7438245 -3.96679 -0.35940832 -3.5477815 -2.7262502 3.0944433 0.6414681 2.2447088 -2.417031 -4.0430903 -2.8957255 -0.13412827 3.1129298 -1.226791 -2.3788304 1.4627132 2.7562227 2.9688706 2.750276 2.1643739 -8.083368 -0.091077104 1.6017524 -2.7218027 5.729327 7.106447 -2.7237623 2.4856517 3.2066815 3.0890014 -5.073685 3.487644 7.5621977 -1.465595 1.1765814 -0.4563455 8.938859 1.0579363 -1.5022699 -0.5071649 -0.62612295 3.698425 7.89145 -7.411859 -1.3204323 4.995694 -2.7405233 1.7480714 2.9046779 0.21489577 -7.727498 0.95923465 0.98020196 3.023344 6.187006 5.387184 5.9419827 -2.1744006 -4.422184 0.7074344 -3.61779 -2.423702 1.5325019 -1.7658116 8.985114 0.11724369 -2.7232244 1.1941932 1.3403611 5.5517282 3.4926093 -2.1986065 -2.7712917 0.113716274 9.250644 5.3997974 -1.1147449 -4.333432 -1.3927007 -1.7145169 -5.546221 1.5262566 3.5621037 0.9829331 1.0603169 -1.1652001 2.9392865 1.2169229 3.1993077 5.272907 2.6650853 -2.6804698 0.5322597 2.8784866 3.0010114 0.96500254 -2.3729968 -2.0934746 -3.337704 0.86213636 4.03029 2.5197818 3.212765 0.501629 -0.379844 0.58667 3.3096297 2.842305 3.9975553 -0.81892073 -0.86438805 1.0339054 0.13431098 2.289513 -3.0612557 1.7517979 6.4189544 -1.5551548 -3.0014758 0.05720539 -0.523352 3.7398114 -5.054415 -2.1647024 -3.218147 2.9781573 -3.0487776 2.4763691 0.9457141 3.5591846 -2.4446547 0.7870205 1.0542676 -3.3548145 2.8011808 -1.0174339 -3.645208 -2.7669013 -0.1797155 0.29466712 0.75664717 -1.3822198 6.0009823 -0.54305243 -3.1766748 -1.8296336 -0.21995611 1.0801926 3.8814394 1.7605646 -0.44345015 3.259297 -0.34557635 -0.029999254 1.3147835 -4.169737 -1.0161296 2.58278 1.1289451 -2.907542 -0.21680306 -1.1606505 1.1998702 -0.07656665 3.6926808 -1.1455233 3.1376686 -4.620564 1.5571489 0.83152205 -0.92122126 -2.1168935 6.7842193 6.322746 -1.9527898 -5.898234 0.121439636 0.55627334 0.8372364 -1.062528 -0.7764146 1.0564376 5.785099 -2.8741102 -0.3521768 0.18578695 3.7951016 0.79274994 3.65944 -3.4454741 5.1240125 -5.6629996 -1.0184565 -4.4066806 -3.7264829 1.3521746 4.5060105 3.237917	5-phospho-L-arabinonic acid is an arabinonic acid derivative that is L-arabinonic acid carrying a single phospho substituent at position 5. It is a phospho sugar and an arabinonic acid derivative. It derives from a L-arabinonic acid. It is a conjugate acid of a 5-phospho-L-arabinonate(3-).
70679223	2.7360458 11.283692 5.341848 -16.458414 4.062022 -19.810844 -4.727385 11.422555 -5.9254565 6.7320704 9.739026 -21.716002 -3.6468744 -2.841378 -2.2978678 -8.509984 -3.905838 5.5623145 -28.546007 3.373095 -16.467176 -14.942127 -5.311683 -29.410479 -9.286298 18.08371 3.0059633 18.199566 -11.06277 -14.042798 4.467015 -11.167132 -1.3701184 16.316437 21.114788 12.716843 -13.868796 31.469416 -6.518288 15.277753 -10.2727995 -18.584915 -2.762796 -3.6684425 -21.949154 -1.1760513 -5.9472675 10.733933 -1.6032553 24.115574 17.104853 6.788255 15.402902 10.700381 16.750336 -13.805398 4.105799 2.5363364 0.010669947 -7.6292396 -3.4011214 -26.676874 6.1685576 27.791405 9.473019 0.71118426 1.3351711 -0.17283767 2.9883816 -7.2043486 -1.1137455 0.3669919 -13.43788 13.774709 -5.683868 -2.0714915 -8.764911 15.743325 1.4694196 5.5429463 -18.503967 -6.982059 -1.0490422 15.432564 7.6410303 -3.8986866 12.989779 8.109276 28.941889 -12.6038065 3.881094 10.945943 10.061174 -1.8427461 2.6873698 -1.7648908 4.769332 2.8361359 8.224754 16.034798 14.977797 10.349812 -15.450596 -2.3366692 -11.55796 10.210688 0.96870404 7.5065136 7.1805205 19.380407 -12.913798 11.744294 -14.450955 -4.1264052 9.773844 -7.878297 -5.3839335 10.531298 16.310705 23.631676 26.36507 11.464508 -21.633543 -1.3142251 8.888105 -35.962704 20.54098 26.50231 -3.3452294 13.968137 24.192001 -11.397785 -12.70602 14.683153 21.91825 -5.2945404 10.171614 4.492301 34.208435 1.3078905 -18.457376 1.848294 3.49072 12.628493 31.79773 -33.895863 -13.710911 27.504738 -21.801062 3.3140175 10.951156 0.085299164 -17.966288 9.4374485 -10.6518955 9.205502 18.801584 24.869165 36.632748 -3.234414 -25.808834 4.4149475 -15.053578 -17.119083 17.31184 2.8569133 24.738039 19.821571 -11.694879 14.622894 9.66613 23.492167 -0.1283675 -1.1880159 -7.601368 -2.5681834 33.140465 17.824743 -29.548672 -31.33477 -1.7141412 3.4721427 -13.933032 4.8284545 15.921398 8.393486 -1.5172577 -1.6696174 13.131587 20.358265 8.7083235 27.69414 -6.5720024 -0.45703208 -0.6750307 5.685217 1.1569626 15.912675 11.700635 2.9800823 -12.934505 -1.3109704 9.903102 13.009147 6.218284 -17.5404 0.05686719 1.4861617 0.515727 3.810143 -4.790929 -4.681599 5.583688 -18.892345 -3.6262982 3.583984 -16.578953 -1.4009492 19.560213 -11.036089 -8.087083 9.715914 -9.379025 12.397569 -38.159348 -0.09286535 -14.280766 2.401768 -13.624362 19.617746 -0.66684145 4.931283 -12.131522 -7.710967 2.4795585 -1.0288213 26.467054 2.2177103 -14.074582 0.3967632 -4.296476 -7.6597204 7.226504 -6.519716 13.639309 9.512614 4.2954783 -9.636061 -9.306571 14.317527 13.775395 -0.13504423 -4.351293 9.172895 5.090543 -3.1554413 11.845454 -20.975197 -16.936861 -4.9006753 0.88302773 -13.816639 -0.054130137 -7.706819 12.350951 -1.7553906 5.10046 -10.970761 20.020836 -8.34988 -9.857569 -8.744432 -0.02111993 4.6142597 10.659883 28.71899 -8.451661 -11.1256485 17.145815 -5.941946 -10.480501 -3.4614499 -4.8871417 -3.9458175 24.652569 4.4839034 -1.6679288 -1.0577674 19.194393 13.419755 19.192059 3.1355572 21.141653 -3.8698735 7.0530887 -22.782953 9.254857 -2.1921954 12.602872 12.576807	N-octacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
2689	0.5295857 9.205047 -4.295491 -2.8175704 2.1044004 -4.138728 -14.581164 1.8537297 -5.205675 4.4941635 8.664642 -7.408043 -3.95701 14.795501 -0.7796933 0.2923999 8.496238 0.9650549 -9.237276 6.8054895 -9.973691 3.8968143 -2.6437647 -7.5208583 -3.3780775 -2.2316098 0.11755655 8.80259 -1.0379457 -2.3665116 -0.9951699 2.3027606 3.2313595 6.779193 -0.30965686 0.58967686 9.1847105 0.99822456 -2.7269626 -4.1443024 -3.9987266 0.58967835 2.4645922 -1.5311279 -4.9142237 -2.1623697 8.626146 -7.1707964 1.539295 -0.8916601 5.671355 2.1272292 3.7603302 -1.8841822 -5.3277655 2.240781 -2.4527454 -5.473365 -7.7367487 -2.6260755 5.095221 -0.15351075 -0.384509 2.84811 -1.0936737 0.23404792 -1.2612691 0.7989294 1.739048 2.9762347 -2.9810903 2.314684 -0.74810755 -0.26800507 -2.4712186 -1.7303829 0.48984858 8.376668 10.528006 4.0108256 3.4912004 -5.23987 0.8123886 1.8728311 1.1105174 -5.1526203 2.6133854 0.5126014 12.1307335 -5.1729937 -5.710698 -10.995445 0.28136364 -0.41893995 -2.5726879 5.7857203 -1.8997754 -0.934148 -6.2278786 4.835295 -1.3444973 -5.681734 -3.2761743 -1.3045261 1.0544373 4.0088954 0.88247806 -0.621055 -1.1810158 6.4441004 -3.3079703 -2.7882166 -1.5846772 -3.833059 8.130501 -7.1385493 -2.125906 2.49489 3.289553 4.4716177 3.2141488 -5.371119 -7.1950874 0.11741008 5.3617263 -6.1508427 10.458765 8.836256 2.176067 5.592288 3.6471176 -2.3251808 -14.333165 7.0246906 9.425965 5.118149 0.60964805 -4.1699867 0.24756554 4.738358 -2.0006654 1.188753 5.0261855 7.2906556 9.911565 -5.8915277 -6.522291 8.131828 -7.001393 3.1726432 6.463933 -6.137907 -7.0499954 2.8399081 -4.6812005 -2.4604838 3.0520191 4.189455 2.8358622 -5.9029093 -0.036548495 -3.3533437 -10.289797 -2.641012 -1.1956439 -7.56238 13.983927 2.0380366 -2.7004597 -3.6959968 -2.6367733 -4.2128043 10.822567 -2.1598349 8.016764 -4.780044 3.7486992 0.465639 -5.0425777 4.5157704 10.693511 0.9521647 -2.1799295 -2.0887306 8.898061 -1.7041287 -5.76916 4.364956 -0.46376142 3.0380852 14.231056 -2.7697287 0.7448491 -6.1994686 -4.311146 -1.7591616 -0.64474845 -3.5825095 -2.0267754 3.5985086 8.659634 -3.8967223 0.059935078 0.5334915 1.2022383 6.4321194 0.39923316 -5.1542125 6.9239845 5.2680144 -0.8724726 5.6493773 2.0873592 8.283372 8.045359 3.5217927 0.14655527 1.7481837 -9.159914 -1.5768526 8.245399 -14.424694 -7.593871 -10.231403 -7.6563077 -2.1197617 3.8056455 -5.2886424 3.187643 -2.5797973 1.5911531 9.500657 3.4695292 -2.210248 -0.57559925 3.0212379 -3.6369152 4.550673 3.1391473 -1.4027008 1.7169855 -8.327949 -7.42021 3.3731148 -2.98713 -0.99980086 5.41439 4.769281 -7.653639 1.8831897 6.2679753 9.739316 11.901196 -1.6479852 -9.641619 2.3939533 3.7292435 -7.3708615 0.8413114 -8.571143 -3.3034656 0.39627588 -7.5844727 5.265331 -8.582519 -2.9152083 -4.226054 -1.0768343 1.4844898 6.000721 3.521468 -1.5119 2.451174 7.2943945 16.714449 -6.6992893 1.6269689 0.9217902 -6.3757925 -2.8906796 -9.987969 -3.794575 -9.091746 6.8648634 3.1005516 -2.3386955 0.6347623 -5.775935 0.06593733 -0.19630796 2.0726144 0.40545607 11.294529 -5.818063 2.752189 -8.26194 -0.24714598 5.5934844 0.06526753 3.141584	4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline is a pyrroloquinoxaline that is pyrrolo[1,2-a]quinoxaline bearing additional 4-methylpiperazin-1-yl and trifluoromethyl substituents at positions 4 and 7 respectively. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist. It is a N-arylpiperazine, an organofluorine compound and a pyrroloquinoxaline.
6419961	0.7263849 4.598719 -1.7511264 -0.21179345 0.9856395 -3.3452 -4.608418 0.6899267 -3.0487132 2.1440985 1.3995464 -1.7967484 -1.0507648 2.955515 1.1294988 0.3134262 1.788613 -0.028934259 -4.712708 2.9454253 -2.0046122 -1.059747 -1.7612267 -2.0780013 -1.0076189 1.1856841 -0.9950412 3.0282767 -0.026695713 -1.9111086 -0.1837384 -0.37937078 1.2281132 2.0710778 1.6091058 -0.17365554 0.18913594 1.4694953 -1.369552 -0.70189005 -3.4215672 2.073064 2.4581344 -0.12707421 -1.6426574 -2.1034546 2.4555516 -1.3990579 -1.0388516 2.0934794 2.5151823 -1.1900822 1.5746602 -0.46093547 -0.42863768 0.037691463 -1.9753448 -0.89589894 -3.4842124 -0.80785847 0.18161422 0.19246078 0.00688719 2.961399 -0.63627106 0.3099438 -0.72047025 1.4866617 -1.0174558 0.5097173 -0.5960021 3.7352428 -2.0937924 0.3054616 0.31263423 -1.4271109 -2.5464244 3.584497 2.3482227 3.0290265 -0.071377486 -1.3485765 0.41934395 1.4869266 -1.2811567 -2.4410934 1.7014992 -2.6280034 4.8715687 -0.89597565 -0.071293965 -3.4860303 -1.1055862 1.1465373 -1.3629091 0.8168399 -0.8806734 -0.58315617 -2.7068357 -0.8247313 0.3573277 -2.0668623 -2.8573895 -0.5774435 4.0312557 0.70020413 -0.114839256 -2.7313411 0.29789555 1.1643298 -1.3182237 -2.1661553 -0.79515135 -1.1268569 5.0182457 -3.8811173 2.3166063 1.0239809 0.5945568 2.39832 -0.037329115 -0.25310314 -3.6529853 0.15933979 4.2637444 -3.9309568 3.5706875 2.1294587 -0.95321 0.48796883 2.5775497 0.3834071 -3.6885474 2.5070345 3.74538 1.3183656 -0.4418423 -2.3429878 -0.46549445 2.3308673 -0.7226921 -0.019869253 0.6164813 1.7189915 4.902225 -0.938446 -1.6135491 2.576536 -4.1271057 1.8268611 4.779218 -2.0180197 -4.0244527 0.38818473 -1.0563864 0.5194469 3.4590254 0.14440149 0.5331838 -4.0081606 -1.8999659 -1.0373814 -3.0314412 -0.8092724 0.48887074 -0.8656002 6.021303 2.2134717 -2.0044787 -2.958258 -1.0346552 -0.94339275 3.3727963 -0.51772857 1.7475247 -2.0040872 1.629893 1.0262022 -2.8726118 -0.05746624 2.1233552 0.48390025 -3.2092438 -1.5366257 2.2286654 0.36437446 -1.7342325 -1.308751 -0.1569801 -0.23168094 3.005544 -1.2701648 -0.13456264 -1.2255021 -2.8228457 -0.089065924 1.5731869 0.15877557 -0.13379614 0.7422479 1.3414268 -4.84532 1.3526645 1.5271676 2.5727026 0.2863568 0.23059508 -0.77007633 2.426435 2.2200754 0.16053969 3.1443098 -0.30675542 -0.23120612 1.6444052 1.9041207 -0.35341933 0.93220174 -0.766107 -2.166276 1.828616 -5.5255632 -1.6549425 -1.0046093 -3.4336705 -1.6364421 0.6791973 -2.17035 0.48658228 -0.14680709 1.020394 3.4943151 1.894568 0.98205775 -1.7104571 0.9108796 -1.0182252 0.4197504 0.2949633 -1.1930509 -1.1668228 -3.0122926 -2.1855178 1.1722881 -1.346817 -1.8549043 0.7625923 -0.3074219 -1.5982089 0.09138514 0.75060934 3.4720137 1.0118594 0.33491707 -0.9097238 1.4255664 1.9479849 -3.9366212 0.2274752 -1.7381281 -2.1693218 -0.3087129 -2.741508 0.14403781 -2.6190398 -2.1245863 -0.48147804 0.80851305 0.5930096 2.638739 0.2714405 -0.8963558 0.5030798 2.266302 5.31075 -2.0985286 1.5831367 0.9971207 -0.18325213 0.23544747 -2.8442833 -5.2096853 -1.1903386 2.9889278 1.0508839 -3.3903248 0.9563732 -0.42722598 2.155398 -0.34053335 -0.34261262 -1.3434434 4.059813 -0.5463507 0.96832657 -3.0806558 1.3988429 -0.46617717 -0.77858996 2.3789341	(1S,2R)-tranylcypromine hydrochloride is a hydrochloride obtained by combining (1S,2R)-tranylcypromine with one equivalent of hydrochloric acid. It contains a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine hydrochloride.
90658487	13.044269 24.297253 2.4811842 -8.073379 1.5165263 -28.903389 -9.531038 13.015567 7.3621016 20.190199 23.078106 -18.60524 -2.614942 18.99128 7.882638 -8.679603 13.489941 -3.451547 -36.23412 18.433693 -28.315859 -24.334455 -26.522228 -14.26783 -24.691721 8.519347 3.4036953 30.000484 -7.4614463 -19.554512 -0.72331905 0.7037013 0.6514065 19.418127 26.90039 7.805709 2.9714255 19.153494 -4.865296 5.6319056 -18.02208 2.136332 6.650117 -8.690086 -15.342591 -2.3691032 12.481636 -4.2283416 -6.6304765 10.016722 26.362022 -5.2990956 16.18942 7.7785397 19.621645 1.7217898 4.579026 3.0167406 -10.807914 -10.1812105 10.791666 -15.916573 4.7401643 18.25929 -6.65196 -1.8938134 10.632252 7.087983 6.6733823 -1.1481475 -4.22967 9.078561 -22.28066 4.603034 3.5660803 -4.155262 -19.5135 14.649341 10.2245 10.397604 -9.821585 -12.640987 -2.6277337 13.66797 4.4654794 -9.9217825 16.432837 4.447749 26.796942 -13.008504 -0.1291848 -4.0685287 1.0779877 5.486155 -11.547375 7.742534 12.640456 -0.9986383 0.5482544 1.3114103 8.124435 -2.310596 -17.691374 -0.79757535 3.70567 -1.6252065 -6.998357 -10.813516 0.2666552 27.632174 -26.324127 -4.038306 -5.7461767 -1.700454 21.500729 -4.2298174 -3.609014 -2.5240304 17.939962 17.53157 19.894928 -0.30776507 -27.789232 -3.9437923 18.247868 -29.818243 35.823822 18.799778 -5.5035224 27.213263 15.549758 2.746066 -24.887173 17.279966 29.466635 5.468496 13.455949 3.406546 30.828354 21.172905 -5.62777 -5.3690424 4.0106554 20.78942 23.592625 -23.314503 -8.651095 27.971094 -22.648808 1.7956952 10.003631 -1.8005848 -26.743195 2.4634547 -0.059327252 1.3475125 21.641714 21.10323 23.258862 -12.99853 -15.441651 5.0875154 -26.488293 -13.910693 -3.2761269 -15.343715 31.483433 10.295188 -21.048933 -4.600062 4.1373177 12.7600155 11.956406 -5.484009 -0.44314358 -11.136114 19.774689 16.885351 0.24229108 -1.7033659 -0.24031492 6.4909544 -13.495444 -4.3980746 15.411082 0.20182405 -4.7759013 -1.1130947 5.5242147 1.8697824 21.10079 16.996567 9.080221 -9.826199 -6.3388863 5.064816 9.425679 -4.5701275 -2.3547273 0.000666976 -5.10494 -11.173349 16.582804 22.886065 6.9131145 11.95303 6.1059847 -3.3203778 14.530587 18.306475 2.4822035 0.98872447 -4.962353 0.41402486 1.75362 13.031175 -2.6173053 2.9212332 9.375487 2.275612 3.5645542 -15.897497 -11.75287 6.5917654 -13.042149 -17.823208 -4.548284 0.18736087 0.9407544 1.4951533 -2.4422822 11.9895735 0.25703236 -7.8691854 4.9938297 5.062803 19.623394 -4.245927 0.080659345 -12.211221 1.8897684 -1.8127567 -5.944171 -4.0891476 5.916 -3.3078203 3.4585052 -0.3194059 -4.6003175 -6.599296 15.922969 8.520132 4.2765837 2.0537639 -4.5930715 15.451793 9.064156 -20.118881 -0.7609733 -0.79429895 -7.503394 -4.428779 -7.3347178 -1.5790138 -0.13109085 -8.563876 6.193746 1.8672975 13.279527 -6.561653 -1.0832322 5.598454 9.200439 6.385586 29.4167 0.34782118 -0.9211026 -14.618156 -2.7224295 -4.422858 -5.6391144 -11.569085 -7.9116015 2.9709058 13.208525 -16.226479 -11.657799 -8.063657 14.882235 -2.2349675 16.865368 -0.68279195 24.049765 -6.6105394 -0.13761586 -24.318419 -2.6194942 5.9641767 5.7649493 10.8302765	3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.
10105842	-1.4938753 0.9434016 -0.4647425 -2.1499598 2.4792228 -2.9556549 -2.1133811 0.95908475 -2.1261506 0.90097874 3.9519665 -5.16475 2.3661916 8.372654 2.3035452 -1.814081 -2.4742258 -0.805017 -9.204259 2.9773698 -4.693257 -3.8528636 -3.476926 -2.9456618 -3.7280796 3.41559 -1.3785831 5.5729237 -1.216248 -6.0393305 -0.9862062 -2.9342067 1.368945 3.1877787 3.1536348 2.7371678 -0.88944435 5.1833496 2.597511 2.750493 -1.2231754 -2.0752978 -1.8998532 0.09093064 -4.483186 0.009551831 4.7251453 -2.073344 0.7483827 0.45797706 3.7303443 -2.5716124 3.6003957 1.5799176 4.5963206 -2.1860652 2.159742 -1.5241189 -3.373733 -2.2520974 -2.46342 -2.4591124 2.739607 3.9608767 -2.7842493 2.2893214 -0.5375613 0.043192673 -0.16389458 -1.9506391 -0.5112604 2.84317 -3.8774903 -1.284261 -1.5729741 1.8582642 -4.862188 -0.7234293 1.0773398 4.466843 -0.7666985 0.40823808 0.6489556 3.246882 -0.20047364 -0.29456505 2.3869207 0.80317754 1.7110121 0.47550005 -4.836978 -0.29670155 1.5400754 -0.9966512 -1.3532175 2.507992 1.1707371 1.1423632 -1.3950121 0.402466 0.5573502 -0.36180925 -0.5323345 -0.9592701 -2.1412833 -1.0563318 1.4825437 -2.7303653 0.9900186 4.704376 -2.7355368 -3.1332603 -5.1461196 -1.7124993 3.0103734 1.9340935 3.6807091 1.7192144 3.4847832 2.8317091 3.7656631 -1.1061753 -3.6089785 0.43985012 2.2293968 -7.5627866 7.8335953 5.5168257 0.8947291 2.334143 4.7760706 -1.8628194 -5.2074876 2.2398517 3.5001264 3.3643181 0.5502427 -2.2816455 7.1607337 2.9312837 -1.5917996 0.7397123 2.026731 4.600734 6.2631187 -4.4001536 1.1203101 2.797572 -5.224861 1.0403762 1.5859802 0.23280632 -11.338598 0.08556393 -1.7317187 -0.6285409 1.4551276 2.0776138 4.2857957 -3.188515 -2.2538273 5.1813645 -2.920436 -5.1825147 2.6858056 -6.051854 2.9854786 5.462613 0.18203658 1.9081216 0.038993746 2.5874178 2.0344326 1.2539788 2.1200783 -1.7689683 6.348096 1.1736859 -1.7955054 -4.328217 4.2873287 -0.41138512 -1.067859 -4.064228 5.794798 -1.9053818 -7.6460705 3.127972 -0.17344716 1.6594138 10.153809 5.3559513 -0.56443924 -4.650865 -1.8403143 -0.8840753 -2.1297195 0.10255425 1.5441543 -2.503593 0.42215204 -3.0925004 2.1780076 0.42228103 -0.35747516 2.2061186 0.9809971 -0.9054264 5.116193 2.3313704 -0.8287163 3.060719 1.1192424 2.691169 2.9134703 3.8040707 -1.7731876 4.789004 0.69866437 0.07493795 0.8987728 -3.2732182 -3.509687 -1.4324555 -6.2472944 -1.9966592 1.7102864 -3.6817667 0.4616741 -1.4356172 1.7516447 4.6651726 -1.648359 -4.037503 3.4372027 1.4770534 2.0563831 -0.105126604 0.9173388 1.7040662 1.7707686 -1.180313 -0.021102488 -1.5479244 1.1889427 -1.6250476 2.1750267 1.1501855 -1.2411525 0.20530748 1.2884238 4.4623647 2.4393523 2.32655 -2.3796532 1.0448885 3.339411 -3.6779234 -0.6113124 -3.2734158 1.85572 -2.547623 -4.235017 -0.9698854 -0.2799876 2.969858 1.5839071 -1.2868276 3.9808602 1.1509814 -1.3383163 0.009126455 4.206513 6.5683546 5.800242 -4.518435 3.476824 1.6034633 -1.7456343 -4.9912314 -2.3097076 -3.3158925 -3.724796 3.6888103 3.964456 -0.9835161 2.4649944 -0.47581506 1.4989394 -1.9134073 7.10874 3.3314188 2.889112 -4.9390836 0.29901993 -3.7139645 -2.7899015 4.2979755 2.5031745 0.43247175	S-methyl-L-ergothioneine is an amino acid betaine that is ergothioneine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has been isolated from the deepwater (500-1,600 m) marine sponge Macandrewia azorica. It has a role as a marine metabolite and an animal metabolite. It is an amino-acid betaine, a member of imidazoles and a methyl sulfide. It derives from an ergothioneine.
49799795	1.533773 8.801298 -4.451596 -1.9012765 -6.0768437 -9.593338 -6.042884 1.6112926 3.4203107 7.6986337 4.0367436 -4.973428 -1.4800407 10.208842 1.7396061 -1.7064859 8.727736 -1.9900088 -15.150081 4.613093 -3.9962447 -11.897826 -6.4285717 -0.6288615 -6.214822 -2.9199579 1.4393412 11.920556 0.11213614 -6.3856287 1.8649 -5.5712094 -2.813888 6.9627595 11.199761 0.4374925 -1.1847745 6.7543907 -2.3319275 -1.1370604 -2.351912 5.7072444 5.496069 -5.959553 -4.901575 -8.187994 0.7355126 0.5093062 1.2316945 8.345237 9.435515 -3.4498394 7.459253 2.0663316 4.9270153 2.404769 -2.7861152 0.87564194 -3.086826 -1.2510798 5.1948767 -5.0608745 -2.0835452 11.322874 -5.218549 1.6092343 7.3542056 6.4617653 2.9110847 -1.6662288 -2.1107655 4.235166 -8.897694 1.202083 2.1140625 -2.7449205 -9.176404 9.566785 4.647233 9.001328 -6.239985 -1.1813523 0.98457235 7.952132 2.039215 -6.786343 3.7458785 -3.5565124 11.7506275 -5.4205246 -1.2914224 1.3751361 -1.1758265 2.3436184 -5.161803 2.3984826 3.9564826 2.1509552 -2.1295078 -4.7866983 2.2910104 -6.859053 -9.193335 -1.4135038 5.2581186 2.5829306 -2.3093174 -6.8573303 -2.699464 4.225402 -5.367641 -1.5972949 -1.5987245 -1.3448644 6.8294034 -3.1928248 0.15321924 1.4741031 6.619605 5.6405787 2.4247832 0.5323692 -3.6649926 -2.452968 5.4040947 -12.123598 12.322493 4.788633 -3.477202 7.3707466 6.596493 1.5138993 -10.615355 5.965836 12.613053 2.2151706 2.3060129 3.1490963 8.17148 10.093891 -2.2835388 -3.7464333 -4.6188655 3.6973374 8.726233 -6.868139 -4.0458803 5.9457355 -8.83627 -1.9738302 1.6797557 -1.6983368 -14.23088 4.152898 2.1753843 -2.2655056 7.982087 5.831323 6.9452367 -6.169195 -8.98177 3.3691218 -3.772068 -5.397171 -1.3468554 -2.063321 14.164796 7.4410877 -11.98279 -3.1826992 0.936334 9.742038 3.0001602 2.6263802 -2.3767004 -3.8130472 4.526828 8.635334 -1.9700527 0.37881085 -0.026653593 1.7192391 -8.529026 -1.9144466 2.5047514 -3.1536596 -9.432134 3.715649 4.3430767 2.5264492 7.1504707 6.4851136 1.4201753 -0.8263425 1.6593649 -0.79871356 8.779897 1.3060757 1.7771046 5.5887103 -1.2664828 -5.7187514 2.4675107 9.857403 1.9869715 2.0702 4.748169 -3.0873623 6.13109 5.046288 2.3862906 -0.3232496 -1.6391801 -6.9228263 -0.74482584 2.799463 -0.7611071 -1.2953707 2.6070383 -1.3815409 0.26499057 -3.2654386 -3.3402362 3.4117966 -6.9893312 -3.6314542 -3.601683 1.0258791 0.22535574 3.2206113 5.545682 4.4021897 3.5422316 -3.2625618 1.1890848 2.4837656 6.0527806 -1.6384687 -5.2282076 -7.840893 -4.0297356 -0.48785082 -3.9343233 -0.32325974 0.2490629 -3.672321 -0.111131765 0.11651284 -5.368303 -7.193335 6.091499 4.2853465 -4.4625225 2.513237 1.8767031 3.5784085 4.6671224 -4.732996 0.08671765 1.8585155 -3.7945833 -2.3672109 -3.6161652 -2.8171022 -5.5163336 -0.57944775 1.3078991 -1.0897151 3.495634 -0.17133746 0.6428586 -4.064446 -1.1967126 6.218007 6.3244967 -1.398246 1.1105506 1.7361279 1.1404526 -3.3917336 -12.656803 -2.439875 -2.4418056 6.660452 3.2939506 -5.1072526 -6.367535 -1.7611287 6.7150297 2.6843195 2.852219 -1.9352307 13.650749 -1.4924754 -1.7490723 -13.326815 3.449814 -4.165271 -0.40035245 7.629455	Neurolenin B is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide, an acetate ester and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.
122706306	13.911056 23.982319 3.6575143 -8.838072 2.0846677 -28.513294 -7.8519807 15.244002 8.422695 20.811192 20.859787 -18.558002 -4.095895 17.370548 6.263033 -9.05494 14.475827 -3.8254006 -37.423916 16.98259 -28.20326 -25.53157 -27.090727 -15.683529 -25.00713 10.183884 6.0830054 30.71492 -8.389795 -19.961872 -0.14102994 -0.0005543828 1.0818652 21.26002 28.643688 6.6443243 2.2916796 20.83765 -6.389855 4.988636 -19.321873 1.2448741 7.105059 -8.241761 -18.652966 -1.4699316 11.868749 -1.6690812 -6.0889874 11.66266 26.009619 -5.819065 18.230333 8.161988 20.293238 0.93776613 3.8097324 3.980424 -10.605759 -11.441462 11.403376 -16.971985 6.011594 20.819029 -7.1819315 -3.557087 10.7952385 6.7534614 7.549222 -2.9850066 -4.3699446 10.833312 -23.964996 5.7912574 2.9091735 -3.7063773 -21.276154 15.211104 10.290233 9.76156 -10.964092 -13.27831 -3.0417583 14.010074 4.6786194 -9.5053835 17.234913 4.6553164 26.528742 -13.114464 0.035658687 -2.8585682 2.0911543 4.9589896 -11.626485 6.1980247 13.759537 -0.6443038 1.2593235 0.46196696 9.965742 -0.071854934 -18.563505 -0.72749746 3.881666 0.86421496 -7.5519657 -9.493586 1.568829 28.688507 -26.606014 -3.1706247 -5.3467865 -2.151815 22.133041 -5.6850004 -3.1902485 -1.0851377 19.25364 19.346647 21.88358 -0.17286244 -28.827623 -3.5013945 17.940681 -32.2741 37.16576 18.957308 -7.058062 27.284971 15.8800125 1.9592985 -25.789501 19.277103 31.591951 3.9249957 13.962959 3.7749848 32.511723 22.231892 -6.1593795 -5.2105927 5.4942346 21.470577 25.648445 -23.632221 -10.455874 30.7321 -25.317642 2.6988332 11.466278 -0.1937088 -28.104366 2.757674 -0.40418935 1.2999585 23.828577 23.024132 26.728626 -13.379845 -20.237322 4.3165307 -27.102718 -14.335141 -3.2926993 -15.122949 34.160522 13.13596 -23.307503 -4.635634 5.0903296 14.992245 12.188108 -5.4614315 -1.4123453 -10.51742 22.118963 18.706255 -0.7273069 -2.8172925 -0.59033376 5.478737 -13.092409 -2.94056 15.669106 0.5926317 -2.7168825 -4.0739465 6.3078904 2.8111491 20.930866 18.93998 7.4269643 -9.61013 -6.172014 7.4174743 8.487859 -2.498196 -0.943213 2.0086453 -4.971467 -9.516784 17.508896 24.487253 7.8874116 10.046576 5.826954 -3.4626608 15.0311365 18.616295 3.5277596 0.35762852 -6.6763716 -1.3047123 0.046583064 13.718082 -2.0674207 3.0213816 11.130248 0.28534538 2.4021783 -15.211071 -12.5530815 7.8023295 -15.044415 -18.672384 -7.773969 0.67635864 0.36849195 3.0217075 -0.8749798 11.155196 -1.1480339 -5.957766 3.7452793 5.1590385 22.333557 -4.0044436 -1.207346 -12.573647 1.7155163 -2.2307558 -6.2431417 -4.7359962 7.8594375 -1.5634062 2.208596 -0.6737201 -4.9590397 -7.1083617 17.268602 8.818648 3.5963445 2.7800813 -2.9487453 15.904975 10.193034 -22.959942 -4.0844393 -0.91698587 -6.8818803 -6.151726 -6.650526 -1.9086546 1.6914263 -7.4633636 7.1683745 1.6473176 15.074171 -6.6971254 -1.3890748 4.794811 11.177353 5.3612843 30.68573 3.3896856 -0.6449309 -15.70685 -2.6475098 -3.2082512 -5.6535616 -11.169787 -8.04458 1.1256495 14.295771 -17.530087 -12.439258 -10.0223055 17.648977 -1.3457725 18.51573 -1.4474874 26.606796 -6.309751 -0.3305478 -27.86414 -2.0147135 5.9940133 7.4660177 11.8905945	7beta-hydroxy-3-oxochol-24-oyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 7beta-hydroxy-3-oxochol-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). It is an enantiomer of a 3-oxochenodeoxycholoyl-CoA(4-).
86290135	4.2029567 15.811247 3.732316 -1.3767709 4.5221314 -23.770977 -3.5060825 9.389968 13.959418 7.661227 7.8028913 -11.213944 -6.284602 12.250846 6.744735 -4.960519 3.8916574 -4.041793 -27.9672 10.334754 -11.539358 -14.105338 -17.090708 -5.5965285 -13.698689 1.6332381 -2.1332188 10.946337 -0.5255063 -11.144162 2.131752 0.70701563 2.9089656 7.599914 19.078045 0.0060316026 0.079983875 12.408583 3.9672215 -4.048347 -11.939646 5.752231 -3.106925 -4.7094307 -8.707038 -0.0959713 3.9706898 2.3177912 0.08069382 10.282805 14.656531 -5.2060204 10.200021 6.121169 15.446728 -4.18835 -3.6036835 -0.5223556 -9.420194 -6.767816 4.08056 -7.1532164 3.8330433 7.023237 -6.760048 0.6249013 5.165776 1.8496373 3.3707273 -1.4768984 1.2596674 3.961385 -13.698479 4.8219514 -0.62454593 -0.15271488 -17.760555 11.507614 2.575396 4.8360705 -5.690024 -8.222159 -1.383044 4.604759 0.052850932 -0.4415493 13.16047 4.489337 10.037241 -8.0050335 -3.4899237 -3.006877 2.8162446 -0.35164025 -6.4148045 -2.1430311 12.85024 -0.7042439 2.674475 -3.2572901 7.7238355 2.0455234 -14.020124 0.27376592 4.6648693 -0.5173965 4.498529 -3.0575852 4.552006 11.489936 -10.342556 1.2156882 -2.3316622 -3.623419 18.33304 -3.633691 -2.351724 1.5919865 15.874412 8.556321 14.429608 -1.2524376 -20.514137 -1.3292694 10.156278 -19.789518 24.136114 11.315161 -5.2962356 13.678331 3.91066 4.180924 -15.206319 16.675056 25.390095 4.6009803 8.882357 -2.014244 18.18929 15.841332 -0.37199318 -3.6077766 2.776393 8.712319 22.910973 -11.0132885 -4.522022 21.689276 -17.662584 1.4566026 13.307408 3.1252716 -20.092215 -0.25055802 -1.4727676 5.802797 18.00789 14.690844 18.211397 -7.020898 -12.150088 1.1535218 -16.302317 -4.797697 5.4193034 -10.311847 29.586226 8.542267 -12.189001 -1.4607695 8.556921 7.872368 12.126308 -5.9657607 -0.573234 -2.6348767 13.044045 6.602684 5.8991385 1.3201597 -6.526888 1.9347224 -6.470702 -5.465959 6.86948 -3.5790722 0.4830132 -5.5026646 0.8896822 -5.220412 13.030438 6.145206 1.7656806 1.9433796 -3.7789311 4.192186 0.21388438 -4.9605494 -2.8680658 -0.038975455 -2.8965518 -6.46105 8.13106 15.106045 6.8505645 4.002035 0.81259197 -4.4753957 8.12736 11.872741 2.4933705 0.115038455 -4.728755 4.9418755 -5.314804 11.050966 1.8389144 5.6284175 7.998625 -3.9434934 -2.815154 -12.912405 -5.594039 6.082012 -7.4290404 -11.511407 -5.7244177 -3.517334 5.6525874 -2.261364 -0.29156613 8.694599 1.2887473 -0.62259185 -1.5977083 1.8122174 14.099215 -2.9516728 -7.0764594 -5.9525404 0.67008764 -4.712441 -4.1428795 -2.9551537 10.024778 -0.12419692 2.1775138 -6.1523647 -1.4804039 -4.6325154 5.7378383 6.193211 1.8674846 1.4630476 3.2558172 11.710816 -2.852062 -18.126055 -6.5316114 -0.920007 -5.694519 -4.684107 1.7021391 0.67117745 2.780109 -4.5166693 1.9654464 4.6020403 4.0363655 -0.70532125 1.2182457 5.190648 7.624637 -2.616579 19.52242 7.7537827 2.8325667 -11.189481 2.6161757 6.5172253 4.345997 -7.9538255 -3.7516274 -0.1641391 7.7540746 -12.359502 -1.6593508 -9.4332 6.3816442 -3.2097843 8.144799 -2.0556874 14.056 -5.6924143 4.523506 -12.660728 -5.8385987 1.7634729 2.779237 5.7838116	2''-O-acetyl-ADP-D-ribose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-acetyl-ADP-D-ribose.
69867	-2.2833169 3.343471 -1.7428296 -0.14512508 0.96880674 -4.9849834 -3.106759 1.9057287 -1.3582537 0.16863275 0.9923352 -2.0936558 0.87172264 3.2755322 2.7851138 -0.38060588 1.9403379 1.4241586 -4.6130652 3.7626498 -2.3566942 -1.4460927 0.5356292 -3.760721 0.30707067 -1.5630175 -0.6243129 2.9977667 -1.8754201 -2.7153063 -2.1626291 -1.1847869 2.013224 1.4629726 0.47574446 3.4153814 1.8963832 2.1836338 -0.4236903 1.6749748 -1.0486763 1.9924488 0.9174196 -1.9870493 -1.3815829 -1.0514097 3.640167 -0.55546993 -0.6404333 1.804151 3.4665687 0.39708245 1.7086309 2.0002136 -1.3129925 -2.3795972 -1.9957709 -3.5303829 -2.4139662 -0.40571716 -1.2866539 0.18457198 -0.324068 0.8301083 -2.3563428 2.382609 -1.6956322 0.71392417 -0.5865793 0.8583243 0.3295002 2.5695083 -1.3203139 -0.58739483 -1.3156064 -0.6137527 -3.1939332 2.1233685 2.8702202 5.316785 1.821284 -1.1797364 0.9362064 1.4280851 -1.9890136 -0.63112736 1.0115112 -1.2570728 2.2350254 -0.45394027 -0.94567764 -2.0932825 -0.5212529 1.5269476 0.31601202 0.5748927 -0.36143035 -0.90014094 -5.3330116 -0.84489673 -2.427958 -1.6201687 -3.3257933 -2.034241 3.010065 -0.487594 1.027347 -3.2178738 -0.071866035 0.92087764 0.5408106 -3.6804976 -2.724855 -0.9353479 3.918896 -2.9412048 3.4083357 1.4358176 1.1140493 4.2167563 1.1115357 -0.8541531 -3.7859926 -0.49075672 4.5226264 -3.0657012 2.8813179 2.894553 0.6635799 1.254394 4.393383 -0.018827438 -5.088137 1.6507139 4.2656655 2.0652375 -1.5458882 -4.9654946 1.5387208 5.2172046 -2.0262868 -0.4928578 -0.49730957 2.732794 6.55478 -3.7495043 -0.7471569 0.6280472 -3.5949824 2.3731246 4.4488363 -1.764999 -7.614504 0.6980667 0.19213408 -0.5391924 3.378748 -1.0624305 1.1888776 -5.006179 -0.6045434 0.53042406 -1.6320114 -2.075619 2.6458597 -3.7653413 4.995059 1.6603538 -2.1031425 -2.039539 -1.4897127 -1.2103144 3.8746052 -1.1977496 2.5182312 -1.5802462 1.8173414 0.7875336 -2.1599166 -0.95358795 6.0519676 -1.547771 -2.6038537 -0.5232013 3.1868079 -0.95277387 -4.7805123 1.9559461 -1.2399696 -0.18187949 5.723801 -1.1079109 0.06306822 -1.1706942 -4.060003 -0.2066122 3.4381397 -0.40889993 -1.29791 -1.6691762 -0.1344313 -5.8987694 1.3475853 1.4772941 -0.85156345 1.041357 2.128346 -1.255526 4.213553 3.0503838 -1.0452185 5.0512176 0.5960016 -0.2951689 5.4106264 0.0069951713 -2.6522214 0.8361188 -0.53998727 -2.4441102 0.5218935 -2.9638548 -3.6490097 -1.8367348 -5.246917 0.22608086 1.8871021 -0.81134355 1.3523989 -1.9141893 0.44854873 4.6585155 0.85726064 -0.7262766 -1.356164 -0.40332282 -0.59159106 -0.05382818 0.28576252 -0.3261633 0.9250402 -2.951191 -2.5623064 0.28915137 -0.41671246 -3.299063 1.7922454 1.0243745 -2.4599125 2.106373 2.415577 3.0770652 0.90871614 -0.75535953 -3.6758826 0.38263786 2.6850426 -4.497167 1.8209633 -3.1256583 -0.8126131 -1.395022 -4.0438566 0.91687936 -4.474467 -0.8705404 0.35930097 0.58554953 0.5034849 1.209511 1.7195319 -0.2747333 0.9452507 6.4141264 5.562353 -2.4818423 2.5896661 2.341963 -0.9216997 -1.734936 -3.0174537 -3.9644997 -2.5798075 3.2868884 1.5729823 -3.2828932 2.438983 -0.20114961 2.500664 -1.2800876 2.332246 0.3409441 3.803181 -1.9045291 0.90606004 -1.6089165 0.8824035 -0.18269047 1.5481789 2.7482195	Indole-3-carboxylic acid is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a human metabolite and a bacterial metabolite. It is a conjugate acid of an indole-3-carboxylate.
25135703	-2.8917103 5.458776 -4.8863735 -7.8687363 -0.19288799 -15.745546 -10.92509 6.570483 -2.3401737 6.5326586 13.346346 -15.178235 4.1725874 23.21575 15.393827 -0.7305516 12.515092 -0.07017948 -22.998156 8.313094 -7.6040897 -13.652517 0.41021633 -15.916331 4.033342 -1.1158347 1.10064 20.352293 -6.351604 -4.497739 -1.6111629 -2.9754663 8.395814 8.151863 2.683755 6.847217 3.1937382 5.570625 0.24393234 -3.6387043 -3.43293 2.6451933 3.3190558 -14.122393 2.904963 -5.249339 16.146116 -8.194448 3.5604808 17.618595 13.53575 -2.215089 8.218231 8.474701 -0.9046582 5.188352 -14.808608 -7.6083994 -6.1792507 -1.8686581 -5.0396214 -6.65282 -4.8776603 5.5780134 -2.750874 -2.260125 2.1683667 5.096103 -2.1204958 8.066017 8.638485 1.2302308 -4.742321 1.2790173 -4.88807 -10.131055 -16.38251 19.976112 18.041862 12.179867 1.5277432 -7.5427465 -0.017495124 0.9432372 2.3230271 -4.6392407 0.17001393 -6.954884 20.48198 -7.772339 -2.0582225 -12.09769 -0.15592799 1.336113 1.8459669 2.4292183 3.268292 2.0631235 -12.414949 -1.0681589 1.8009478 -16.849373 -17.802355 -4.360557 12.243078 3.8014479 -3.7458973 -8.878579 4.1515465 -2.9965315 -9.366168 -3.2329783 -5.34773 -2.0352366 14.300079 -12.65692 3.414701 -1.6881313 6.42323 17.205763 8.722303 1.3606074 -7.051653 -6.338383 17.20876 -16.474648 11.825246 12.462273 -9.164446 5.381182 7.616035 3.4613106 -19.556082 0.5813304 22.305973 12.308801 -4.298793 -6.08787 12.022166 17.623129 -9.183807 -4.572948 -4.617084 11.163317 20.465519 -18.253357 -3.320958 0.8055165 -17.012024 3.8944206 14.571891 -7.9075923 -29.553724 7.283556 -5.43255 3.1117716 13.331839 4.3466063 0.84857863 -17.225554 -9.418109 1.3424125 -3.104578 -8.441077 13.400225 -6.5531 21.462929 10.361186 -7.3514204 -9.730756 -1.3981073 5.953541 13.4684515 -1.6391938 2.4794924 -4.5198507 9.810502 6.0157757 -9.024565 6.625308 11.379401 -2.884032 -20.184778 -6.923395 9.378143 -4.607072 -14.353547 4.9626365 -1.6680963 5.772638 11.692527 0.9713075 1.9569528 0.33981192 -13.895636 -1.2173572 9.588698 -4.2750487 -2.0972943 -0.99392444 4.7430625 -18.599762 5.742906 7.4137177 -3.0949476 -1.8569096 -0.30986214 -5.4220943 11.009039 6.0144367 -4.3131986 13.48643 0.69039154 -3.4653122 8.269045 3.7395697 -2.1814566 5.937211 -1.0047028 -9.46493 4.320522 -13.59383 -13.267359 -2.3853233 -15.306224 -2.344173 10.505628 -4.669847 2.2107165 -8.906447 9.912298 18.326645 5.8205523 -6.3534775 -6.8772235 1.5201263 -4.168046 1.9338169 -1.0521865 -8.350583 0.60828656 -9.959651 -10.299276 -0.08912891 1.155366 -4.1582103 6.2222123 0.24945372 -6.2920527 2.9855475 2.690199 14.358894 4.5232596 3.4126718 -6.516157 -1.6734296 7.811327 -13.527489 1.7235993 -10.943369 -2.2066002 -10.6658325 -12.51725 6.1391716 -18.653465 0.5382926 0.002759084 3.1388648 3.0547519 10.48031 5.547823 -6.2578626 -0.26130125 23.674366 17.118689 -7.671673 7.472025 12.135329 4.580901 -2.0275288 -21.12759 -10.396076 -9.603437 11.542699 11.297213 -12.363789 4.7147174 -1.0919669 16.551876 5.622024 2.2748702 1.3166524 15.268324 -1.7715573 2.473496 -11.745818 8.351542 -6.284333 4.343833 7.7098823	Sorocenol H is a member of the class of 1-benzofurans isolated from Sorocea muriculata that has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a member of resorcinols, a member of 1-benzofurans and an aromatic ketone.
91852300	-6.6513567 11.697425 2.812885 -0.58588976 -0.02508856 -41.968296 3.8842144 0.54083157 20.852936 8.898854 2.526806 -9.38246 -17.211927 9.206226 11.83661 -7.928645 7.4899306 -15.179496 -41.744156 23.030876 -15.172285 -26.815456 -18.124628 -11.680762 -13.81776 1.3394103 4.593554 12.7764635 -3.2221737 -8.190808 0.7503993 -2.3385792 5.2001424 20.390587 26.519949 5.007447 -9.822782 19.625456 3.8297403 0.48945075 -17.781652 10.441093 -0.4741399 4.070891 -8.264092 -1.6398057 1.1383085 8.73564 -5.710821 38.264107 13.221402 -2.323643 20.66089 7.9954286 25.009598 4.8372955 -11.156714 18.441744 -8.06418 -6.271532 10.915305 -12.998064 1.426615 10.490725 -17.834957 3.1388488 10.232936 7.8228874 2.5591238 -9.446475 3.9244192 6.487643 -18.444614 5.3199677 -2.879785 -16.080816 -34.832336 22.180294 4.412 11.225805 -15.655162 -15.9097185 -9.541843 8.602471 10.876127 -7.634987 7.26391 7.731927 15.469378 -4.1144404 -2.5870907 -0.6724955 -5.8026977 11.643894 -4.157679 -8.596942 19.804226 0.40615204 -1.3034544 -5.543631 11.747328 -1.8965232 -26.33933 0.24311522 15.502938 6.1330047 -8.14889 -3.689797 2.7383919 9.487072 -19.982004 9.998389 5.9002647 -3.8056529 23.150545 -15.850166 -4.791466 13.814338 15.811311 20.011847 17.334356 6.4417396 -19.918633 -13.36695 16.143536 -32.130333 33.364113 13.03096 -21.70581 14.781872 2.019015 5.9531336 -21.628141 32.38166 35.651234 7.323984 11.778883 -7.2975674 29.968596 23.999159 -15.986854 -2.7940726 5.0993505 7.404237 42.31973 -16.4413 -15.19585 29.260824 -19.619152 2.4387846 16.167433 2.413495 -10.264004 2.5621026 2.0294363 10.812205 33.44851 14.562134 34.582985 -6.8599043 -34.261627 1.6657985 -18.172466 2.942823 8.56455 -7.079391 50.688793 13.503628 -25.170296 -2.7947757 18.050592 20.61283 16.985235 -1.7768259 -6.314367 1.5994375 28.146019 27.710503 -7.428396 -5.1948347 -16.68 9.154425 -20.512587 1.7148377 3.883115 -1.7818531 2.6372557 -12.0982895 8.552858 -0.33524323 15.634935 11.528326 9.906217 13.568318 1.0744439 7.712684 10.049206 2.743195 2.3501322 2.201533 -3.9629853 -8.381282 13.730927 27.722313 8.860913 1.8913563 -0.8919557 4.102429 1.6383556 17.867483 0.0062002093 -5.1817865 -13.702703 -6.086996 -3.3761709 14.983752 -5.212334 -4.9446573 6.1448927 -9.296379 -7.309283 -0.6334313 -7.7129726 17.583862 -7.650773 -18.831043 -15.397765 12.093293 7.7905526 11.545827 0.12709743 11.12734 3.2307806 3.0798168 -2.927408 4.1899543 19.739887 -1.5180037 -28.001888 -11.3732605 -4.411945 -1.7788044 -1.7337322 -2.5699477 10.093155 1.9939944 8.40823 -13.906953 -7.970769 -6.0186596 6.9803777 7.680521 -10.332111 9.96544 6.061577 13.663213 2.5720775 -26.505285 -7.7739067 6.7180824 -10.19919 -12.346918 5.646159 -1.3946476 1.2461741 -10.56006 10.972221 12.363081 17.223606 -2.124291 1.6085281 -0.89277416 3.621889 8.855489 29.095358 20.796492 -4.1675396 -13.352147 14.100072 9.026621 -4.63854 -4.321383 5.6589093 4.9392805 21.434816 -19.484364 -5.701905 -5.9434295 24.420147 6.1960554 17.202188 -16.801136 32.49295 -5.750815 4.7488422 -28.377943 -6.274348 -8.977136 19.647373 7.1690936	Beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA is an aminotetrasaccharide consisting of two units of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronic acid joined together by a (1->3') glycosidic linkage. It is an oligosaccharide sulfate, an amino tetrasaccharide and a member of acetamides.
58891638	2.5156617 10.228638 -3.6030698 -4.096739 -0.57297844 -9.860453 -11.947714 2.655955 -4.2302923 8.009708 8.466075 -6.932859 0.3375086 12.451559 2.365973 -0.48668802 8.787033 -0.49622583 -15.208634 10.255305 -9.117284 -6.797585 -6.4776077 -8.128108 -6.483766 0.82288766 1.8515842 13.058886 -1.3483005 -6.5268645 1.302999 -1.276398 1.4465923 8.4396925 9.766475 1.6984268 2.9168873 5.2935634 -1.9961015 -2.4061608 -7.076093 4.2449284 5.572428 -2.507155 -2.8845305 -7.4617763 7.7845826 -3.6088102 -1.0001699 7.592856 10.503086 -1.7091175 7.2521844 1.3648188 1.8183842 0.7521905 -2.772291 -0.9440866 -5.0865197 -0.47029978 1.8660028 -2.4226398 -2.582682 8.917544 -1.0904125 2.433757 2.1846197 2.4003558 3.4027674 -1.5021353 -2.332489 5.009909 -6.6432414 1.5764614 -0.8186205 -4.011408 -9.794871 13.035848 7.466046 8.096518 -2.7882223 -3.452025 1.6739222 5.0221252 1.2656635 -7.533739 3.048938 -3.8730214 16.61912 -6.467582 -1.8192044 -6.1114116 -0.27610195 2.2556481 -3.4929736 2.9744837 0.717462 -1.2515382 -4.347417 -1.2005401 2.2701685 -8.30368 -9.9103 -2.3319483 7.138822 4.3453107 -3.420656 -6.638617 -3.609408 8.921164 -8.090742 -3.5058217 -1.2175566 -3.2042615 9.321344 -8.467916 1.2741077 4.971141 5.5554323 7.0820193 5.057209 -2.0389822 -6.6479435 -2.5000377 12.284099 -14.134699 14.342593 7.8623214 -3.9243326 6.420663 8.874275 1.4133577 -13.785007 7.425297 13.095958 3.8624992 2.4620771 -1.9596151 5.776031 9.109245 -2.6657615 1.2023816 0.374955 5.754267 10.597379 -8.1189165 -5.1567707 8.356549 -11.450854 2.5758967 6.63645 -4.1939626 -13.645615 3.6413007 -1.6151242 -2.9343712 9.337399 4.6415234 6.6154227 -9.766198 -10.202283 -0.35588253 -7.7234774 -4.334499 1.7088859 -5.086373 16.928766 8.194685 -7.54666 -3.015279 -1.693772 2.8639328 8.450392 0.5705116 0.91510165 -5.17671 7.3246408 5.558815 -4.928149 2.4044847 5.457618 3.142417 -8.736283 -2.1622696 6.1247654 -1.5684142 -6.316575 -0.62038875 1.4706243 2.336081 11.164172 3.0920796 2.0879705 -3.2209458 -1.945448 0.16700506 6.039689 0.45785928 2.1851242 4.4013233 4.252694 -7.2998667 3.3849027 6.5239115 2.3076615 4.002882 -0.8356877 -3.0399158 5.546159 5.496229 0.31259817 5.5696855 3.1514692 -1.4553987 6.0624423 6.289801 -1.3215137 -1.21455 -3.2182717 -3.2449672 5.0382104 -10.860642 -8.839016 -1.3722496 -9.075107 -2.3402452 0.49675035 -2.766072 0.68735075 0.019717552 2.5316775 7.195741 6.300204 -2.8425746 -1.7092075 2.4649372 0.9804101 2.5983617 -0.8996569 -4.213113 -1.9867724 -8.083725 -5.02713 1.3139414 -1.5753238 -2.6364481 4.819291 0.84483844 -6.7815733 -2.0725093 6.270403 7.3856626 4.6545043 2.2595704 -3.1106884 3.1431115 8.405623 -8.394473 -1.776481 -4.9512987 -4.3499365 -1.1768904 -9.3092985 0.28639847 -9.857135 -2.8045845 0.4725908 -1.6561749 6.2001014 5.3702803 0.4820885 -4.1092577 1.382356 6.6252537 14.683193 -4.256082 1.4668564 1.6838166 0.30649367 -3.1813445 -12.285786 -7.9036007 -4.076943 9.791522 4.8714085 -6.444464 -2.7454953 -4.1930995 9.238163 2.23226 1.4704846 -2.3425179 14.097199 -4.20868 2.19379 -11.065129 2.248758 -0.6096613 0.5163379 8.433559	Vorapaxar(1+) is a pyridinium ion obtained by protonation of the pyridine nitrogen in vorapaxar. It is a conjugate acid of a vorapaxar.
37888176	1.535802 5.4427986 -2.669187 -2.788732 -1.9267569 -4.1216035 -5.716148 2.7680397 -5.2838693 2.8797548 5.3165364 -6.155364 -0.2009787 6.841614 1.1786406 -0.11459884 4.4440074 0.5975708 -6.328179 4.359502 -5.8577633 -0.4933717 -2.7941532 -5.3480253 -1.2547843 0.10544014 0.10267766 8.975221 -1.2477567 -2.843643 0.019403264 -0.16398288 2.1937845 4.1466446 3.1732242 1.6140501 1.720428 1.8154058 -0.7485909 1.5028446 -4.9477797 2.450318 5.2839417 -2.3839853 -1.7641547 -1.5078236 6.3794837 -2.739607 -2.840193 2.459867 5.9042645 0.5958303 0.8508948 1.9852504 -1.7246575 1.5564483 -1.0276715 -0.8396737 -3.7735345 -0.26182637 0.38020012 -1.5901343 -1.2808676 4.3411984 -2.528286 2.7991974 -0.07396041 2.2882695 0.33435315 0.29596987 -1.3203499 4.354903 -1.1822243 -0.88797873 -0.34779406 -2.90779 -2.6596806 7.9021583 4.87927 6.7724934 -1.409081 -3.3382473 -0.20153864 3.3248456 0.8336576 -5.0130963 0.78197265 -3.3396654 9.130303 -2.3109937 -0.1187283 -6.6937537 -2.3052185 3.082568 -0.643174 4.444117 -2.322624 -0.35439658 -6.9576397 0.0010162592 -1.432495 -5.4066515 -6.4198766 -2.200279 3.9497662 0.6789336 -3.827217 -4.033836 -1.3336502 2.1535888 -2.4675822 -4.376129 -1.4420011 -1.0225691 6.455779 -5.5956836 3.1792672 1.7705195 3.2033274 6.737927 -0.36859882 0.5740911 -5.2465935 -0.843046 6.7228518 -6.230148 5.629643 5.2955785 -0.1019671 1.5719864 5.168991 2.4549308 -9.893209 2.6633747 7.385001 2.9742367 -1.146417 -3.012447 2.4355948 4.383579 -2.4796636 -0.18147531 0.20194322 4.9493957 6.257534 -5.19072 -3.1600003 3.5478604 -4.0334983 2.9982228 3.635849 -3.2682772 -9.320656 2.3841662 0.70170647 -1.2881248 3.7243905 0.43597695 1.3847855 -6.257821 -2.2846255 -0.7564153 -5.084701 -4.2890263 -1.466037 -4.5363455 9.21043 3.6017003 -1.8151693 -4.026623 -4.528867 -0.9373627 5.161237 -1.2282002 0.41463324 -3.3844433 1.5349972 1.9220427 -6.5250387 -1.1339836 7.2555246 -0.7371848 -5.405282 0.87812465 4.856147 0.105339825 -3.479263 0.66779006 -2.1641946 1.6858643 7.649214 0.77380204 2.649567 -4.478157 -4.693569 -0.750931 3.192758 -0.59387547 -0.75572497 0.505804 3.0686154 -4.987461 2.103195 3.6282651 1.792737 3.3544788 1.3671645 -0.56297123 4.4284506 4.9849224 0.28741634 3.4310153 -0.85006964 1.4528204 5.8841405 1.5624557 -2.678788 -2.016263 -0.8529618 -0.9000225 3.76915 -6.3841205 -4.8838005 -4.2901573 -4.6044617 -0.81379056 1.9196193 -1.05983 -1.1662724 0.471161 -0.36135438 4.8100314 2.2816162 -0.646935 -0.6797631 1.7979256 -1.428382 0.9304048 1.4092772 -2.4927402 -2.1303844 -4.7750154 -3.4165144 1.7252183 -3.4405615 -2.058255 2.9488795 1.4004625 -5.287317 0.5303712 4.1892614 4.502812 3.8844888 0.5827813 -4.181915 2.3027678 4.2925067 -4.7445736 0.94163626 -4.549414 -3.2587996 -0.49309576 -5.4488144 2.9212377 -7.0896206 -1.3588051 -1.0829666 -1.1446495 3.809826 4.3152018 1.7552321 -2.3773477 -0.30663165 7.679502 10.022449 -5.2981315 0.2914132 1.7520229 -2.455827 -4.1614156 -8.380044 -7.848342 -3.8728933 4.6954756 2.4148479 -4.9735317 1.0520008 -2.799939 5.122152 0.7592536 2.6555297 0.85275114 6.6305676 -2.3458881 0.114151895 -5.06324 0.5533798 -1.4873885 -0.15263593 5.237599	(R)-vedaprofen is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is an enantiomer of a (S)-vedaprofen.
135398735	-0.87414986 11.710597 -10.734656 -2.9551213 -9.064016 -15.240765 -14.30763 0.10158398 8.6815815 8.652358 7.7698593 -13.343743 -5.071666 31.481958 12.043849 -0.47170717 21.193409 -2.8511887 -31.274466 11.624234 -7.4453144 -19.566925 -9.15062 -5.769369 -7.0158253 -2.8157723 -1.6830293 23.550198 -5.217751 -11.830783 1.5981257 -4.702943 5.3492017 14.337901 18.105421 3.58987 -0.9922972 10.709011 -2.6634076 -4.1547995 -3.9504912 7.752832 3.068352 -15.012431 2.0508194 -9.239853 8.284527 -7.925633 4.4224873 15.64332 15.327417 -9.6886425 12.974478 3.957568 5.6575255 7.254149 -13.559336 -0.83419454 -9.935535 -3.6274238 9.011314 -8.958393 -6.106928 14.122521 -8.151446 -1.0055395 4.8499312 17.173508 -0.657333 -0.65115285 0.63899326 1.6880525 -15.859549 -2.9149225 0.06769079 -11.304702 -14.570625 22.75637 15.91361 20.58865 -9.109312 -9.313776 0.30138963 11.311723 4.3918447 -11.113363 4.178364 -9.538677 22.67074 -11.452987 -6.247576 -2.7479393 0.25744456 1.4548954 -6.579831 9.863349 2.7073812 6.2023225 -5.6849194 -4.2564797 4.6979165 -20.818844 -20.956448 -2.244322 15.01596 5.557274 2.8301935 -13.901371 -1.6564054 1.7663599 -9.4477825 2.0584621 -5.664467 -4.306634 22.873507 -11.017315 0.85902345 -0.5349264 14.028975 13.235424 8.37835 -0.38622448 -10.297407 -3.2998595 16.009388 -25.010063 26.084682 7.4989986 -11.47225 15.277862 7.0474954 3.9060748 -22.883987 12.961832 28.317896 9.125663 3.698411 -0.9663878 14.19815 24.701853 -6.5145335 -5.1166263 -7.056857 7.1249814 19.022795 -9.848188 -9.766196 12.989045 -16.998741 -1.257329 8.14771 -4.5202084 -32.13528 6.6295114 -3.9661977 -0.2043064 16.8451 9.592542 10.758188 -13.122833 -15.0674925 5.889396 -9.447056 -5.7422214 9.821944 -7.780145 28.89961 16.470634 -17.03698 -10.256942 2.9497485 15.52364 10.404083 -0.112677336 -2.6678948 -3.556305 4.696373 12.65193 -4.041048 5.5680623 0.7194677 -0.5312116 -16.79183 -9.754665 6.744085 -14.320703 -16.837614 9.855481 3.152903 5.3181376 15.006259 5.035685 3.424399 2.436838 -3.679062 -1.337664 8.721535 -8.000411 1.6454014 4.5867724 4.734458 -12.131601 5.0828223 16.541468 2.265399 4.8792496 6.583449 -8.47673 10.661271 9.316541 0.054022886 7.829886 -1.462124 -5.0848346 2.8092527 2.355416 2.7890491 3.3846242 -2.8693924 -7.492904 4.7704077 -17.558775 -5.830914 -1.560348 -10.391405 -11.719475 1.7179974 -5.9859695 6.508775 -5.340961 8.962793 12.047155 7.6982193 -5.8436856 -0.6945335 1.4514369 2.7821841 -1.9773774 -6.917878 -12.216384 -4.294112 -10.628254 -12.530655 0.86944115 0.4980664 -5.7603874 4.680079 0.6869967 -6.973374 -9.329399 9.206084 9.452996 2.544941 5.4451838 0.7503499 6.154333 8.774748 -15.185173 1.9158906 -6.515031 -8.982269 -7.9106154 -14.504108 1.2667972 -13.927134 0.95981187 0.91866755 1.227431 4.6569147 7.2305775 6.7111397 -7.191723 -0.13946171 15.55152 14.363624 -5.6655364 5.439259 7.342455 0.005518943 -2.795792 -24.417421 -6.511547 -10.530761 13.751773 10.961494 -15.498476 -4.2353964 -0.23297115 11.516894 3.8385522 -0.13359557 -5.1451745 26.28479 -5.595609 -1.1551507 -21.02454 4.060016 -5.805376 1.0194846 9.589439	Rifampicin is a member of the class of rifamycins that is a a semisynthetic antibiotic derived from Amycolatopsis rifamycinica (previously known as Amycolatopsis mediterranei and Streptomyces mediterranei) It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor, a DNA synthesis inhibitor, an antitubercular agent, a leprostatic drug, an Escherichia coli metabolite, a protein synthesis inhibitor, a neuroprotective agent, an angiogenesis inhibitor, a pregnane X receptor agonist and an antineoplastic agent. It is a N-iminopiperazine, a N-methylpiperazine, a hydrazone, a cyclic ketal, a semisynthetic derivative and a member of rifamycins. It is a tautomer of a rifampicin zwitterion.
3032615	-1.1767423 5.2079144 0.27261007 0.6837674 0.941159 -8.983791 -0.46035197 2.7818801 5.3104463 1.2835203 1.7697256 -5.4305468 -2.2772923 7.556615 1.3623601 -1.9313588 2.543456 -1.7473102 -12.418243 6.4446917 -4.234672 -4.927805 -6.1936383 -3.1865034 -3.8771875 0.03667123 -0.36208037 3.0782592 -0.5590539 -4.7823567 0.061083227 -0.6242756 2.5420768 3.9090488 7.42373 0.93538356 0.39436516 3.3387115 0.9703342 -1.2169371 -3.246491 1.705451 -0.11899476 -0.6036546 -3.323205 0.24901564 1.549176 2.5725448 -0.5641596 5.3041105 5.3228283 -1.7772789 2.7825606 1.7885275 3.9013808 -2.0413735 -2.2355409 -0.9801499 -2.9532626 -0.6580971 0.29521286 -1.4455253 1.8187175 2.4129324 -3.2618818 1.1012307 -0.111619055 3.2111032 -0.026220366 -2.9516754 1.0033194 2.3510184 -3.7758012 1.4605503 -1.1831293 -1.9908748 -6.1713047 5.518843 1.5236659 2.5511475 -1.6668783 -4.963526 0.39706632 2.888799 -0.31050107 -0.7926354 5.7781744 2.0908108 3.6702466 -3.7650273 -0.68706286 -1.9414715 0.83994925 1.0978445 -1.2606788 -1.0951561 2.8215108 0.20684299 -1.1107261 -1.045542 0.81928813 0.48643818 -7.150708 0.18634126 5.379271 0.67511326 2.7264864 0.21565197 -0.25516424 4.8797927 -3.3843935 -0.3342086 0.23356923 -2.2774339 6.2464094 -3.1355305 -0.29077816 0.4284785 4.732539 5.0588665 4.8630567 -0.4873145 -8.146662 -2.3258877 4.447126 -7.5913053 8.598387 3.8864293 -1.6977925 6.0002584 2.3651626 0.78997445 -6.80751 6.621539 11.661359 1.121578 3.611766 -0.83335555 6.6858907 7.759474 -1.0550936 -0.4262301 4.4154453 3.101825 11.285368 -0.8991705 -3.6282053 8.382322 -5.8022985 1.0242132 6.2503414 0.7084854 -9.257849 0.26383907 -0.8332884 1.7471167 8.270533 3.9580154 6.8959093 -4.3804226 -5.5044084 -0.7995821 -7.8846474 -1.3819624 2.741621 -4.277769 14.434314 3.7433124 -4.700309 -1.2849525 2.1564515 1.2535759 5.127566 -2.854116 0.99278486 -0.7959538 5.571852 2.723561 0.39323163 2.9194112 -2.2797792 0.31540316 -3.2662785 -0.77609617 2.7813976 -3.8912694 -0.7265427 -2.6828234 0.6375773 -3.1845982 6.8666606 0.8979583 0.45099357 0.8332604 -1.7074463 4.240886 1.5092098 -1.1887288 -0.54561496 0.28007013 1.4730971 -3.4024115 3.05893 5.2221503 3.3369045 1.3597142 0.67832756 -3.1329741 2.3416774 3.840041 2.161646 2.024328 -1.4285872 1.6352812 0.4375161 4.0490975 -0.31369114 2.9668016 0.64437914 -3.5852334 -0.6514932 -7.0377593 -2.094213 1.220538 -3.986386 -4.3257155 -2.9124537 -2.1602511 2.348122 -2.2513645 0.9392509 2.8262494 1.2447559 2.253248 -3.2224793 -1.1128978 4.09339 0.9220515 -3.1690366 -1.8931217 0.9012856 -5.499173 -3.7976036 -0.8164545 2.3379827 0.047256187 2.6787803 -2.7032502 -2.4754539 -0.174691 4.107181 3.3268366 0.6139451 1.904705 1.8895034 4.391286 0.16043012 -7.3144526 -3.778046 0.040809304 -2.8910394 -2.325545 -2.143762 1.6736147 -2.0762184 -2.1453705 2.446471 1.4699702 2.981098 0.27742046 1.4724389 0.6892356 1.0078994 1.1703875 7.5720468 4.207343 2.6329856 -1.2854965 1.4575402 1.1863093 -0.31054705 -4.253826 -2.082178 0.5258639 4.678958 -4.438191 -3.1040697 -2.7351553 5.0531454 1.624238 0.56667966 -1.9762082 9.409534 -2.3173316 1.8050039 -4.997046 -0.9594379 -1.1760987 2.3300538 1.6112796	4-thiouridine is a thiouridine in which the oxygen replaced by sulfur is that at C-4. It has a role as an affinity label and an antimetabolite. It is a thiouridine and a nucleoside analogue.
10065952	-2.025656 1.1891084 -2.213594 -2.1306634 -3.2951257 -4.7920823 -4.782956 3.0890574 0.58186626 2.99162 8.450298 -6.5765386 1.6135134 15.270341 7.1988006 -0.036602065 12.147097 -0.6180146 -15.428573 4.649619 -4.8825326 -6.234554 1.1567357 -6.4862833 -1.0988302 -3.5531197 0.5855288 11.703271 -3.8442097 -1.4835802 -0.01789695 -0.5546789 5.5417666 6.4272327 3.633261 4.9607067 2.7627301 2.181466 0.5851735 -1.7992355 0.24068172 0.00079749525 -1.3629408 -8.645172 2.8137212 -2.9125454 9.214326 -5.1827645 3.161237 8.010464 6.638683 -0.47401363 5.337945 5.2756014 -0.5674145 5.5279574 -6.818356 -4.007051 -3.2377944 -3.3885262 -0.5426026 -3.4231608 -1.6179341 5.4058886 0.19139874 -2.7514508 2.9689417 2.7405863 1.9043474 4.191851 3.4527261 -1.524225 -2.5983279 2.6254635 -2.0739074 -3.6359684 -7.831529 11.157 10.647575 7.741166 -0.9164603 -3.8047605 1.436171 1.1904902 1.8609376 -1.5258363 -1.3701384 -2.836752 10.8727 -4.0183167 -2.734684 -5.0139365 1.7505616 1.1165718 2.6386914 2.6182964 3.3190324 1.4719112 -2.3872519 1.129767 1.56413 -7.0176034 -6.4877987 -1.5618559 3.6980636 3.0646482 -0.6158837 -2.6562972 4.77306 -0.6765106 -6.3163996 -2.3301158 -5.4578176 -1.3249358 4.664221 -4.067015 -1.2299489 -3.1037176 4.423225 7.6015234 4.575669 0.60053366 -4.4437056 -3.5544467 6.4247584 -8.056094 5.183553 4.2408857 -6.5906677 5.041211 2.4704561 -1.0456756 -10.559614 1.6119182 10.964471 5.1408353 -2.6760194 -2.3965898 5.3148956 9.398875 -5.8752055 -4.469436 -1.6855992 7.524933 11.405822 -8.630764 -2.0840464 2.3521674 -8.778719 0.3459217 5.8090906 -3.6469202 -16.793503 6.1675735 -3.7389321 2.8768485 4.604897 4.043581 1.423328 -7.6453114 -2.9359295 2.9124348 -1.9460574 -5.7187514 7.945126 -1.9312836 10.949218 7.761973 -2.9221325 -5.1756325 0.9360544 5.6305895 4.676589 -3.4610257 2.1928337 -1.7785008 6.1660247 1.4179047 -3.1967456 4.6338267 5.9791803 -3.9343927 -7.0084524 -2.8548074 4.5189376 -4.335926 -8.03193 3.929094 1.3189466 1.614445 4.9228735 -0.037376493 1.0319908 -0.30716413 -4.3845572 1.8208044 3.3279538 -5.4168334 -0.9390853 -0.8506395 1.2202438 -7.5673747 3.4981587 2.6656663 -3.9525564 -0.9177891 -1.9090037 -4.1639404 5.617082 0.7999238 -2.004051 7.3237348 -0.69069064 -0.53933895 3.759151 1.452897 -0.7050575 6.02259 -0.116408914 -2.2428708 2.6388175 -6.714476 -4.386954 -0.43655378 -8.521379 -2.9268408 7.075177 -2.6153784 3.6892104 -5.4770803 5.7323728 8.989754 3.946568 -2.270365 -3.4795315 -0.8012091 -0.9842765 0.51305056 -0.5463186 -4.788782 1.9909483 -5.1530476 -2.9219446 -2.40906 3.029951 1.2782174 3.6262257 -0.60409063 -2.9722617 2.7887487 1.1911763 8.141585 5.868781 0.83789986 -4.544257 -1.9121354 3.281351 -8.786845 2.3008566 -5.070351 -0.6823546 -3.4373817 -6.4732504 1.6774368 -8.5089035 0.66938937 1.2818427 0.64868945 2.7650492 5.52412 5.037899 -5.0661645 -0.43071592 11.46151 8.764646 -3.333718 4.7652917 7.745205 3.450484 -2.7140913 -14.160338 -6.170925 -10.483907 6.5212917 5.935262 -6.752604 0.6160079 -1.2952855 9.274359 3.9598808 2.0427341 1.3435314 10.888749 -2.5301082 1.0685369 -4.9204826 2.2978976 1.1213936 2.828444 3.3360894	Garciniaxanthone H is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 5 and 8, methoxy group at position 1 and a 2-methylbut-3-en-2-yl group at position 4. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones, a polyphenol and an aromatic ether.
9860695	-1.3374803 3.2393003 -3.1746655 -2.8706493 -0.7934907 -6.1407285 -5.387896 4.797212 2.3119376 1.0282941 6.22416 -8.7195015 -0.5588033 11.327076 6.234979 -1.6656445 6.3127403 -0.39258346 -11.799592 4.5672874 -4.1699758 -6.6748595 -0.265718 -5.1153083 1.626742 -1.1103764 -0.15603575 7.006245 -3.390688 -3.8094492 -0.14444661 -0.61238426 4.7094607 4.548405 1.9945004 4.894186 1.302604 3.2724078 2.2340636 -0.46683195 -1.2361678 1.7307804 -1.7084514 -7.3343563 1.5662194 -0.16851954 7.146989 -2.9229774 1.9817533 6.772232 5.3224535 -0.8908602 2.6344435 5.611237 -0.59773564 1.067165 -4.9118557 -4.7251687 -2.708105 -2.1136808 -1.717488 -3.4526227 -0.9444075 1.4620799 -3.1056762 0.2738689 1.1045327 4.013989 -0.9799957 4.2448483 3.5251865 -2.2666044 -2.65577 -1.3845859 -3.4418838 -3.7016244 -6.94246 8.610568 8.295014 7.9936976 0.7365304 -4.747525 0.89433265 2.0531085 0.8178807 0.07442563 -1.2188545 -1.0290303 7.445993 -4.111907 -2.5611832 -4.8313036 -0.7914934 0.37287912 1.614881 1.1837457 2.2244425 0.39691037 -4.7399354 0.6990539 -1.1382697 -7.738546 -6.8583183 -1.1044557 3.942551 0.03829646 0.45615286 -2.9589443 1.4680879 -1.7348328 -4.268238 0.24532011 -2.5397937 -1.1277325 6.169702 -3.8774726 1.5458845 0.08309096 3.3074286 8.840647 5.1043267 -0.12226255 -5.906015 -3.3950174 6.7178383 -5.024794 7.4146976 4.0102005 -4.3939013 2.4629178 3.931137 2.386814 -8.345964 2.3274753 10.57245 4.62378 -1.5834457 -4.4085627 5.637829 9.868152 -3.0298126 -3.721343 -3.0106819 6.2682753 9.000994 -6.6369147 -1.7698874 1.9614689 -6.824169 -0.4264855 6.818472 -2.1803641 -13.469162 2.2449484 -3.0399961 0.58859164 6.4787235 2.3727002 0.8146917 -7.4226747 -2.759772 0.71546173 -2.8457243 -3.9206471 8.25868 -5.3071985 10.142443 4.441077 -2.5592184 -3.5225937 -0.03174901 1.7201016 6.8814263 -2.8498118 0.2841501 0.23663266 4.543842 1.5200987 -1.8891213 2.6838243 4.2349854 -3.1222174 -7.12061 -2.7692418 3.4771888 -2.3295012 -5.8984933 4.0892763 -0.37665638 0.67625344 7.2240443 0.09511255 -0.0028539896 0.6207025 -6.0533495 -2.2453737 1.6267617 -2.663834 -1.9763656 -2.8764505 0.6031108 -6.697815 0.9707343 4.251031 -2.9131515 1.1053861 0.7341269 -2.9798527 5.6447997 3.1659975 -1.6819541 5.9463997 0.93127173 1.8787296 4.5830903 1.7697785 -0.9738243 4.55079 -1.4092689 -3.134877 0.23536243 -6.4985313 -6.5528603 -1.7758446 -5.5973377 -1.534587 7.207336 -2.80824 2.576706 -5.70347 3.0256786 9.180126 1.5340034 -2.909809 -3.1741297 -0.11654144 -1.019199 1.1182936 -0.06951235 -2.10155 1.560631 -6.347829 -5.7656264 -0.07061569 2.594887 -2.1448529 4.6058517 0.8826897 -3.2500505 0.1833433 2.596569 4.583985 3.9335673 -0.3977799 -4.188817 -0.6242203 3.6781232 -5.447779 2.6002007 -7.370322 0.0704117 -5.750407 -4.408247 4.696057 -6.8006244 1.0640544 -0.32841742 0.21204232 0.59454215 4.1720824 4.5811167 -1.4938593 1.1152991 10.331894 8.687832 -2.8935537 3.7651289 4.4248343 0.8287163 -1.67937 -7.561462 -4.2896776 -2.8415215 5.4749236 4.903857 -5.528167 2.1810184 0.47278473 5.605866 0.8272307 2.0495057 -0.08760469 6.01914 -2.7918897 1.1713338 -5.2158 2.4285462 -0.44352534 2.0793445 3.237527	7,8-dihydroxy-3-methyl-10-oxo-10H-chromeno[3,2-c]pyridine-9-carboxylic acid is a pyridochromene that is 10H-chromeno[3,2-c]pyridine substituted by hydroxy groups at positions 7 and 8, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor and a Chaetomium metabolite. It is a pyridochromene, a monocarboxylic acid, a member of catechols and a cyclic ketone.
53465644	5.2636476 6.5471435 -1.9192222 -2.7337358 -6.0141153 -9.590255 -7.944058 -0.065198384 7.067047 7.3480353 8.720255 -4.2530575 -2.046513 10.098363 2.4822824 -0.4725551 11.833204 -0.41764528 -13.281849 5.0309877 -1.3614986 -13.709965 -13.12866 -0.0022217855 -9.610347 -1.9425088 -1.2785717 15.223628 1.103054 -7.2044063 3.967397 -2.513488 -1.1677495 5.656463 12.262012 -1.184773 -0.5040748 7.764753 -1.1063524 -3.509257 -6.2796726 8.044814 11.044782 -5.0046678 -0.8477379 -6.1797485 0.5514794 -1.1619455 -2.2086513 5.811828 9.493441 -7.440351 5.9526734 1.8579164 4.9044995 5.4863687 -3.7290719 5.0803137 -3.596898 -0.07717326 7.2078724 -6.5237565 -4.6183233 15.343134 -4.5008044 -0.22142678 6.4219146 2.7494915 5.1191416 -2.0856473 -4.690148 0.5764473 -8.225381 1.8082621 3.2335718 -1.8982671 -8.3795185 14.5334215 4.4654384 7.5667396 -7.4131985 -1.933884 1.4892474 9.320596 0.6219475 -7.8852177 5.9659452 -4.4249353 16.25902 -5.2903333 1.3994707 -0.11903972 -3.7353323 1.7422093 -7.6934204 3.0340443 3.652098 1.41687 -2.6401465 -5.0171046 3.4915915 -9.782305 -10.621201 -2.277986 6.698258 6.320458 -3.3560882 -12.182135 -3.9735465 9.854456 -6.200994 2.8666096 1.7013814 -1.3011892 12.660347 -5.7659636 -2.9835527 0.9089986 8.875069 8.110739 2.3958197 2.768583 -3.8066804 -1.9038827 8.794006 -16.718092 13.48192 7.066163 -3.0520496 10.146254 2.5170732 4.0299435 -12.397618 7.9621243 15.727288 5.616005 4.6775384 3.446275 11.703891 10.494436 -1.7228543 -0.41891152 -1.1681104 3.8160121 3.5205705 -10.081133 -6.1278243 6.928339 -7.107393 -2.9944603 -2.7203963 1.3661033 -9.211264 3.0188642 5.2216005 0.12633951 8.102669 5.95812 9.538521 -5.152221 -11.08662 2.1546845 -4.9111595 -5.64041 -6.7841325 -2.3687057 17.289875 7.292966 -13.032246 -2.140118 4.5951095 8.455461 2.6198583 3.1883094 -5.8734875 -3.602917 2.693379 8.849128 -3.0161235 2.2196383 -4.8444686 4.2103343 -12.950044 -1.5561218 1.9939442 0.6676851 -5.8217344 3.2740986 2.268947 0.46474895 8.238673 4.8286815 2.7808888 -2.2062595 5.2905283 -0.64059746 9.463854 -0.37596557 1.9139502 5.211478 -0.6619486 0.7201319 1.8074509 11.040376 4.8427625 3.7916527 6.4922943 0.0827232 3.5946019 6.3647304 1.341433 -3.7839532 -3.6731215 -9.807839 0.73330754 4.350072 0.4289915 -4.1638536 0.7549811 4.119952 4.1916194 -4.78011 -5.551193 1.8705261 -2.1755924 -6.8994823 -3.0460348 2.240299 3.3137858 4.76151 1.7130561 2.1646767 5.4611464 -2.1264365 2.0531013 5.619827 3.129222 0.3578279 -6.866741 -8.809099 -4.349361 -0.63831115 -8.791536 2.9438014 -2.7913287 -5.1340885 1.6677964 3.4100003 -6.63141 -7.939149 4.9598083 1.3635873 -1.8034106 1.6437991 -0.37110943 6.041459 2.1954231 -5.220126 1.1212782 0.18785815 -6.7613544 -1.481331 -2.6659768 0.0049722306 -4.6450377 -4.244509 -0.7460946 -0.08165428 5.4708242 -1.4923137 0.3361714 -2.791422 -0.21891584 8.651636 10.629796 -0.038284972 -2.3703485 -0.3915738 -3.8198433 -1.5318707 -12.101339 -4.2134166 -2.5298421 4.9645925 1.0033299 -7.0355577 -8.579478 -3.4747238 8.56589 3.301162 6.112315 -1.1535106 15.085129 1.9377118 -0.99205345 -15.582432 1.8315816 -4.2421327 1.2889609 8.840836	Ajugaciliatin H is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone, a spiro-epoxide and an organic heterotricyclic compound.
135533054	-2.5958152 4.0664716 -2.6716475 -4.3666053 1.728589 -8.132883 -6.6253824 4.2704096 -5.113508 3.6206002 8.811189 -8.467937 3.3525076 7.138732 7.547038 -0.59628886 4.6528206 0.9183246 -11.6573105 5.353474 -4.736936 -3.6644878 2.4263184 -8.1242075 2.6442914 -1.9224408 0.036747146 8.239846 -4.1894975 -4.780593 -1.5770363 -2.2870529 4.124057 4.15338 -0.8814723 4.811795 2.442092 2.8392613 1.6031879 0.5407164 -3.467817 2.4150822 -0.09617637 -4.796838 -0.35207683 -2.0772505 9.526847 -4.938715 -0.8113689 5.9875083 7.3952203 0.7118141 2.7716975 3.7251296 -2.2782788 -0.046408214 -8.042986 -4.0366254 -3.9022179 -0.32048938 -1.8196273 -1.4069989 -0.61610246 1.1593369 -1.907738 0.7985625 0.59872925 1.2495297 -2.2740748 3.8333287 3.4955606 1.2319013 -2.566972 1.8267448 -3.916181 -3.4079595 -7.007387 7.4253173 8.730928 8.914072 2.234651 -4.902001 -0.27028775 0.5612868 -0.5378503 -2.6963701 -1.0455692 -3.175008 9.331982 -2.6730285 -1.3387429 -7.1424713 -1.3837398 1.93232 1.2366697 0.6511404 1.8172601 -1.6042359 -8.40028 0.7880874 -1.0488019 -5.1140046 -7.027009 -2.7858214 5.5678835 0.40575117 -0.24132492 -6.173375 2.8834999 -0.9826357 -4.7013316 -2.8144417 -4.663435 -1.2887485 7.564244 -4.3640065 2.5293958 -0.1316659 0.76660866 7.576577 2.8278413 -2.1493874 -5.012867 -2.7892497 9.875616 -6.7517896 4.818182 8.158023 -1.9608312 1.7082464 3.9026017 0.2675697 -8.7102 -0.27783516 7.1492014 4.378751 -4.065481 -8.413221 2.675143 6.8211737 -2.8861659 -1.3872545 -0.8548088 4.7433286 11.403328 -7.896264 -2.1406763 1.3280234 -7.914793 1.4364468 10.499591 -5.554667 -13.659277 2.9279137 -2.7971017 1.9297483 4.2142487 -0.15994105 -0.3751197 -8.773673 -2.4402363 -1.386798 -2.4195738 -2.272305 9.397443 -3.6133263 11.66542 4.577156 -3.1062114 -6.4547844 -1.7984632 -0.53124446 7.4879336 -1.4606485 3.9906633 -2.59548 5.219712 -0.21120635 -6.5306416 0.98595303 8.357024 -2.4349444 -8.829852 -2.7545156 4.640667 -0.2193414 -8.477549 1.9901687 -2.8383424 1.8059038 8.810895 -2.0552537 0.8219467 -0.9437145 -8.802666 -0.7495151 5.881951 -1.550516 -1.2121058 -2.5896153 1.1514407 -11.439919 2.8085053 3.6788228 -1.3000721 -0.2685239 0.7552117 -2.8030388 8.143723 3.3801246 -2.0597122 8.510954 2.124154 -0.36534977 6.3001647 1.1954948 -3.0244114 3.3374915 -0.7600814 -4.053827 2.9792576 -7.819914 -7.5866365 -3.2445607 -8.336662 1.4215099 7.393973 -2.6764915 0.5440839 -4.887427 3.2344937 10.595265 1.5670499 -2.5059109 -4.3445487 1.0254076 -4.3664255 0.8178633 1.1753198 -2.8234048 1.7057536 -6.1360946 -3.9416943 -0.24897017 0.23588505 -2.3884478 3.3718188 -0.15937287 -4.4434977 5.052356 2.7920275 7.933024 4.502126 0.519167 -6.023204 0.21384062 4.033394 -6.227977 1.1056616 -7.043379 5.4541975e-05 -6.2814436 -6.723611 2.863216 -8.508664 -0.5221687 -1.2472558 2.8545313 1.8452166 5.6932554 2.642664 -2.9166193 1.7821484 12.188085 8.971705 -5.3575573 4.6177597 8.15637 2.2795 0.08340147 -10.077174 -8.001368 -4.9626727 7.132064 6.2559924 -5.1633773 5.9073577 -1.0994867 5.877439 0.8758789 2.158324 0.52449405 5.7888327 -1.8151553 3.130589 -4.495267 3.3694923 -0.75934565 3.0369692 3.999246	Dynasore is a carbohydrazide resulting from the formal condensation of the hydrazone moiety of 3,4-dihydroxybenzaldehyde hydrazone with the carboxy group of 3-hydroxy-2-naphthoic acid. It is a cell-permeable, reversible noncompetitive inhibitor of the GTPase activity of dynamin 1 and 2 and Drp1 (mitochondrial), while exhibiting no significant effect against two other small GTPases, MxA and Cdc42. It has a role as an EC 3.6.5.5 (dynamin GTPase) inhibitor. It is a member of catechols, a member of naphthols, a hydrazide and a hydrazone. It derives from a 3-Hydroxy-2-naphthoate.
45480634	3.5746942 4.0726767 -1.9237273 -1.5215406 -1.8255552 -0.3488639 -4.2343884 -0.5707137 -4.0125656 3.178171 3.4010797 -1.3734215 1.2995813 5.31089 0.78791565 -1.5943863 3.0841827 0.2130127 -3.0167735 4.7080035 -3.655758 0.8174022 -3.5465305 -2.901518 -3.6192613 -0.48676518 -3.1413546 6.919315 -0.6435755 -3.7494707 -1.3681792 0.37888852 0.25013828 3.6299233 2.8795195 -1.0536919 2.1224687 2.4857209 0.84606314 -1.7299808 -3.979482 1.8795547 4.932869 -0.22628844 -2.7840617 -3.0298042 6.1142406 -5.4278693 -2.412869 -2.019361 5.705028 -2.1583238 2.2328804 0.022330906 -0.2729246 2.0498788 -1.227827 -0.7705296 -3.1621628 -0.24279676 2.9071865 -2.11672 -0.78533906 6.598444 0.51411897 3.2170866 -1.4591621 -1.3847687 0.4918431 -0.09227095 -3.0921495 2.7351768 -2.4633281 -0.5582749 0.3150568 -1.6734418 -2.6294289 5.1634674 3.4328816 2.1768458 0.79123306 -1.2972645 0.60523874 3.0542002 -1.6254508 -3.2010648 3.4992461 -3.2416198 9.267178 -1.9395862 -0.77373487 -5.035755 -1.7568058 0.7618704 -3.342684 2.210721 0.88454366 -1.2956542 -1.9468542 0.7928488 0.8851517 -3.6993935 -2.939258 -0.4546092 0.4974783 3.1079934 -0.79176897 -4.9127145 -0.6262858 5.51905 -2.9669902 1.2746613 -1.0510175 -1.435197 2.63521 -0.7166192 -0.2801807 -0.2754642 2.0288763 2.3976355 0.24749854 -1.163034 -2.011331 -0.5934214 5.1328535 -7.908921 4.736485 3.4016337 1.702822 4.3732333 2.7544851 -2.6685 -5.9829845 1.5639788 3.0520213 1.9183292 2.1119494 -1.6973971 0.048377663 0.6736415 -1.7859951 3.77444 1.6328571 1.2748435 4.0869117 -3.3378928 -2.3535695 4.4907126 -3.036792 0.938553 2.0648043 -4.8444276 -4.136772 1.2472327 -0.53394157 -0.58461624 -0.8647692 1.560466 1.6250355 -3.5756495 -1.3223673 -0.115688175 -5.0337615 -0.43313062 -1.9074442 -2.769699 7.649594 3.1677167 -2.0909784 -1.2150282 0.7902067 -0.41057265 3.7492654 2.1436641 1.7946702 -2.3304486 2.0562572 1.4431388 -3.510245 1.1974813 2.5450847 3.8431726 -2.7022152 -2.5882025 1.9254706 1.6088579 -5.415931 2.6342793 -0.41939107 1.9622226 7.335934 1.9858283 1.0675976 -3.692257 -1.6747546 -2.2964857 2.6354132 0.48611587 1.3491656 2.0934372 2.2627509 -3.6739478 3.487923 4.247594 2.813984 1.1936402 0.8319124 -1.1348131 2.9524808 5.1543226 -1.6933064 2.4147274 0.6705539 0.8094434 3.4617658 2.2572885 -1.7269257 0.58511984 -0.3863408 1.2759864 4.842426 -6.643941 -2.3066225 -3.401687 -4.309267 -3.3952997 3.210499 -3.0523677 0.9639339 0.30355743 3.095752 5.712444 4.04571 -1.5177939 1.7503028 3.2565618 -2.7960424 2.0498545 0.3226302 -1.0533078 0.11463797 -5.57437 -3.6440654 1.3105263 -5.060923 -1.9255787 3.7588744 1.3249569 -4.919329 -1.1689576 -0.31834665 4.695412 5.724444 -0.4746638 -1.6602381 3.8667657 4.229332 -3.038694 -0.09867605 -4.7345734 -3.088868 1.813486 -4.8246217 0.4002756 -3.542477 -3.441526 -3.0324242 -0.81831706 2.9600306 3.3211303 -1.3190465 -1.4188868 3.6533344 5.4637694 6.147938 -6.396739 0.17359489 2.0910664 -3.0313623 -4.050279 -5.626599 -4.962632 -6.1156096 3.6345742 1.3336751 -2.0170403 0.81744426 -2.106483 0.58009 0.23881304 2.9718456 0.6084549 5.558735 -1.5001462 3.1752164 -5.8762703 -0.28852576 1.5509491 0.05121678 2.633065	Trans-4-(dimethylphenylsilyl)-N-methylpiperidine N-oxide is a piperidine N-oxide having a dimethylphenylsilyl substituent at the 4-position. It has a role as an epitope. It is a piperidine N-oxide, an organosilicon compound and a tertiary amine oxide.
72190300	3.1601374 5.266159 2.1491044 -11.476504 3.1803896 -7.533716 -3.682012 9.447285 -8.867967 4.4960403 7.588508 -14.426006 1.855899 -5.8105865 -3.623739 -7.255542 -2.409272 8.385026 -12.823585 -1.2464416 -8.547375 -5.2096114 1.3939724 -20.592356 -2.7694762 11.709275 0.67087215 12.582327 -9.683415 -8.803029 1.1078331 -7.663227 -1.017999 9.707067 9.427247 9.139017 -8.37193 21.643236 -2.8835523 12.755712 -4.896831 -13.689194 -0.64680827 -4.192756 -16.99305 -0.7439672 -4.712205 5.5810814 -1.147392 10.665212 10.481899 5.9074316 8.1745615 9.362482 7.373403 -11.141299 3.1629982 -3.2456675 0.9784811 -4.32636 -3.5036817 -17.473133 2.3060262 19.737764 9.12682 1.6488016 -1.3132852 -2.1705062 5.955098 -2.6258137 -0.3248559 -2.1640851 -7.563507 9.92393 -3.7204568 -0.09020881 -1.2988336 8.862867 1.934158 2.333693 -10.887912 -3.52471 0.30400145 10.797269 3.9674356 -0.89491415 5.3620806 5.4741845 18.110922 -9.0881 4.390733 10.827342 8.616021 -1.2883751 1.51981 -1.8671027 2.582833 -1.346304 8.401672 11.225447 8.183065 7.4911413 -8.149504 -1.6977677 -14.536941 8.857912 2.3832011 2.0722983 4.6504965 15.163524 -7.068908 9.068787 -12.546054 -2.5086231 1.1199958 -1.23184 -1.2937124 6.40342 9.271643 14.4273 17.244051 6.226592 -10.819134 -1.6561426 4.991626 -21.452682 11.219971 16.758417 2.3697004 8.733991 18.39972 -10.686575 -6.690658 6.868247 10.496349 -4.042434 6.964059 5.6845646 21.677158 -1.2559059 -11.19875 1.8742099 0.34047022 7.973091 16.722908 -23.463505 -8.330845 16.046452 -12.04333 3.2393403 4.736034 -0.4019816 -10.860214 4.71179 -8.242684 5.4076114 10.257515 16.32199 22.821394 -0.72597045 -16.289604 3.2021556 -8.97326 -12.015678 10.793559 0.93456733 10.101338 14.623531 -7.985244 11.434897 6.781608 13.599958 -2.9034114 2.533729 -4.1765437 -1.7564743 21.527199 8.441478 -20.220098 -21.463324 3.4241304 1.4046798 -7.845588 3.2294805 11.818191 7.94562 -4.575958 1.6114161 8.7268305 14.653589 4.374283 20.57786 -4.5761623 -1.2236178 -1.9265919 1.5742638 2.3592389 11.459155 8.269247 2.2970278 -12.064259 -1.3863842 5.3634095 6.594081 2.4078102 -12.402063 2.2809358 1.0700119 0.64524937 2.5589437 -7.2033143 -1.0944023 8.144262 -14.928029 1.3892851 -1.8917155 -12.319041 -3.6489837 14.457629 -5.461302 -5.8975086 9.761911 -9.380028 8.20441 -28.919464 4.0494084 -7.982441 1.7673771 -11.35138 11.6039715 0.6433059 3.1191497 -10.065804 -8.615508 2.0337973 1.9901156 18.775219 0.8413956 -6.8847723 2.4870334 -1.727684 -4.5349355 4.8038516 -3.1713302 4.819107 3.7310834 4.825997 -4.2600403 -7.426137 10.538808 10.118737 -2.2180963 -3.3366156 2.9243944 2.1222034 -4.083362 10.362994 -11.143128 -10.53671 -6.9360266 2.744916 -9.591018 -0.53038365 -6.54043 9.301532 0.34176064 0.744347 -10.873525 11.949686 -5.349574 -8.645956 -6.589683 3.8457978 5.0949054 1.4469218 16.628769 -7.2552814 -6.9957747 10.379199 -7.2161965 -9.346272 -1.630646 -3.7676048 -4.3382654 12.906802 6.5740027 2.6701481 -2.766112 9.799619 7.6136084 14.0274315 4.0696764 9.568222 -0.7564026 4.9557815 -13.561957 9.567395 -1.1502459 7.1759334 9.2851715	5-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 5-hydroxystearic acid. It has a role as a human metabolite, an anti-inflammatory agent and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 5-PAHSA(1-).
23668197	0.34007114 0.34714824 -0.0003708154 0.3474149 -2.7008438 0.85857844 1.7795293 0.29834405 -0.023740228 0.59956616 1.7565768 0.07378763 0.8776221 -0.72593063 1.0415889 -1.542494 -1.0578902 -0.86380726 -1.0190347 0.81768674 -1.8892839 -0.37444773 -0.84069145 -0.17865965 -1.7067572 0.119845815 -0.8245045 0.09892191 0.48651582 -2.0118537 -1.5937456 -0.612877 0.9494113 0.5260826 1.0509214 -0.3425718 0.2767446 -0.7819169 1.4427407 0.63972974 -1.1845701 -1.0038513 0.50570524 -0.26860115 0.16967115 0.99500465 1.5631213 -1.1429379 -1.6647278 -1.2054384 2.0187962 -0.61727506 0.7508095 0.9327412 1.2084761 0.87204885 -0.32633722 -1.0707798 -0.25505883 0.534704 0.42757618 0.24136245 -0.4031675 -0.31845862 -0.4602937 1.1328813 0.9797424 -0.100623 0.020279735 -1.3123114 -0.1699995 0.5309195 -1.1684191 -0.79321975 -1.0717103 0.08711082 -0.8804612 0.5132154 -0.00401859 0.21710226 -0.6821616 -0.92277694 -0.48517975 0.34454542 -0.18185012 -0.7268099 -0.16438814 0.07512468 0.8197674 0.08958555 0.10884401 -0.9534998 -0.3820216 -0.6410158 -0.25386965 0.6290737 1.9057742 -0.9398125 -0.21087217 0.025434043 1.0621407 -0.6604148 -0.16272542 -0.44228405 -0.19031236 -0.6001495 0.41828322 0.061988387 -0.047907233 0.4948246 -0.5798878 0.6852336 0.45246112 -0.007724853 -0.12695764 1.6482835 -0.24838898 -1.6847109 0.4675998 0.12015122 0.040318698 -1.0241499 -0.99925077 0.37355915 -0.98289466 -0.6224693 -0.06329573 1.1601326 0.5738325 -0.26760522 0.50758225 -1.0567309 -0.9286784 -0.5231114 0.11849214 0.07758663 1.2717667 -1.164487 0.5763699 -0.56459963 0.37435466 1.6373563 0.2116375 0.7999801 1.733002 -0.07242415 -1.204192 1.4654322 1.5546266 -0.2940118 0.5850518 -0.36067283 -0.72843283 -0.19640534 -0.31944448 0.67272305 0.58350676 -0.14949654 -1.3098619 0.06968607 0.37188008 0.36891678 -0.40394548 1.3167353 0.02940461 -2.77114 1.8868097 0.93219554 -0.94597083 1.3717654 0.08785355 -0.6157472 -0.30796927 0.46462852 1.1325003 -0.46445164 0.15429844 0.19700861 1.5813497 -0.29241914 0.02970155 0.20532644 -0.5736651 -0.4905801 -1.334146 0.4517712 -1.6407977 1.1286371 0.54183763 0.38853383 0.6664036 1.9451604 0.16177261 0.2408992 -0.27724364 -0.06216751 1.2444607 -0.30006093 0.64909655 -0.028355405 0.15658824 -0.37844756 1.5402843 1.412545 0.18508711 -0.4193331 -0.17173122 -0.60793215 0.01101613 0.6152986 -0.56193477 0.8961208 0.57314616 0.19263048 2.1231658 -0.81100017 -0.6100595 1.2777344 0.48823842 2.3661892 2.0438251 -1.9919149 0.22527234 0.504484 -1.5967313 -0.6022063 0.3574867 -1.2978086 0.3239874 0.060227767 0.8668703 1.6923707 0.70204103 1.0748438 0.37052548 -0.8634732 -0.69265014 0.8728486 0.8917725 0.18163054 1.1906606 -2.5013747 -1.5454283 0.6764703 -0.34848043 0.15485047 1.0495816 0.36897564 -1.5524163 -0.39312524 0.047801953 -0.21513546 2.1317344 1.1473843 -0.13600513 0.51711136 -0.3655777 -0.6202252 0.39782977 -0.5572992 0.06953129 0.8951634 -0.44345403 0.41839063 -0.33620816 -0.6571443 -0.31023967 -0.44573283 1.7416482 0.33584002 -0.5633602 0.6440439 1.0249444 1.4631509 1.1825275 -1.0085535 1.8257779 0.6271333 -0.2179589 -0.7343523 0.6943395 -1.204431 -1.4937215 0.73099864 2.193958 -1.24752 -1.1532258 0.5137564 -0.30229098 1.1228279 1.8310742 -0.27207202 0.48514333 -0.98167574 1.1297338 0.10506788 -0.017118119 0.7040051 0.7153406 -1.28144	Sodium chlorite is an inorganic sodium salt in which chlorite is the counterion. It has a role as an oxidising agent. It is an inorganic sodium salt and a chlorite salt.
95070	1.7771424 3.056941 0.9330625 -7.5909305 2.4475033 -4.580086 -1.8290914 6.657991 -5.559934 3.1194866 4.2339344 -8.009734 1.6629046 -5.1267095 -1.9711092 -5.1535683 -1.1815798 4.5418024 -8.3823 0.26393953 -5.7455473 -5.126195 -0.27363926 -13.559355 -1.5513877 7.9921503 2.2502663 6.7229223 -6.033997 -6.441723 0.30938733 -4.9734535 0.32151836 6.794053 4.822331 6.4948587 -4.38562 14.316314 -1.4044839 9.115097 -3.6907563 -7.6993995 -0.2258829 -1.5590931 -10.393297 -0.08727532 -2.479299 2.8919187 -1.0544875 6.6372194 6.59532 3.9954176 5.409017 6.468173 4.6391206 -6.45676 2.6095355 -1.32367 1.0839868 -3.3855212 -1.3205355 -9.521197 2.3535655 10.9707985 4.809503 0.78713495 -0.3437442 -0.85323596 2.8150291 -1.2160575 0.2863102 -1.1145157 -4.9206815 5.658155 -2.1879642 -0.6683443 -1.0391657 3.8931103 0.93161815 1.4177876 -7.0278964 -3.8977852 -0.6041072 7.179871 2.956399 -1.2115589 1.6672325 3.3924446 10.261508 -5.1254554 2.140338 6.822023 4.921064 0.9925051 1.3602663 -1.1271013 1.7453921 -1.3103898 4.0412297 6.5987215 4.793451 4.522336 -5.2583957 -0.9567666 -7.5817785 4.519806 0.61994505 0.95724803 2.7619903 8.911508 -5.0235834 5.4182906 -7.472576 -1.3641696 1.1343018 -1.6991924 -0.1534068 4.31159 4.078336 9.306865 9.994596 3.0544035 -6.7425375 -1.1642501 3.2715766 -12.450089 6.743883 9.447564 1.265274 5.914739 11.095122 -5.8991103 -3.7441473 4.4649053 6.5511074 -2.550262 3.929068 2.6654212 14.488553 -0.5331943 -5.786424 0.6689965 0.7949654 5.749105 10.442702 -14.572788 -5.3124647 10.125161 -7.7157702 1.7317868 3.7164762 -0.8822178 -5.8682084 2.9717832 -5.318485 3.0895867 7.3577247 9.749372 13.69064 -1.0392584 -10.998037 1.6977613 -6.0373244 -7.084098 6.990965 -0.6348915 6.6457815 8.995865 -5.5833454 6.192583 2.941566 7.35523 -0.22631145 1.461348 -1.9763777 -0.9480209 13.18586 5.961102 -12.499731 -12.586056 2.9484477 0.44326413 -5.085754 2.6674368 7.7614613 5.117057 -2.849519 0.55715925 4.473143 8.910883 3.73174 11.370182 -2.618162 -1.0075992 -1.8143015 1.2857196 1.7022445 7.2888784 5.304918 0.509809 -7.8257146 -1.4387919 3.179739 4.598956 -0.32966378 -7.7947016 1.8457198 1.5493703 0.53350425 1.726142 -3.3565001 -0.13096055 5.1647 -8.760901 2.3344789 -1.0304794 -9.032653 -2.625668 7.7625685 -2.8996465 -2.942754 6.9042387 -5.9400253 5.1134458 -16.289808 2.3790839 -3.9738336 1.9103436 -7.3875256 6.5506673 -0.9158722 1.3646013 -7.376701 -4.9875045 0.63940483 1.5246661 10.156375 0.83244824 -3.6240988 1.8167543 0.108645365 -2.7689314 2.2288277 -1.4380816 2.9498339 1.355797 3.073964 -2.7298896 -4.6652117 6.336084 7.550961 -0.86409634 -1.8914372 1.955146 -0.022996917 -2.9209225 7.0284266 -6.7544837 -5.9297857 -5.2408867 1.594432 -7.171162 -1.0391868 -3.6822755 4.2605047 -0.16775957 1.0777187 -5.6955295 7.7263927 -3.6307166 -5.571583 -2.821066 3.3278186 3.832478 1.0048465 8.102308 -5.1502776 -3.8299346 5.0746946 -4.0683036 -6.175896 -0.5572973 -1.3760773 -2.800217 8.211727 3.0705626 1.7646246 0.11729883 6.6023116 3.7222345 10.15552 0.6088896 6.182897 0.41215745 2.4097888 -8.415192 5.992729 -0.41440108 5.711995 5.822187	N-octadecanoylglycine is a fatty acid amide resulting from the formal condensation of the carboxy group of octadecanoic acid with the amino group of glycine. It has a role as a human metabolite. It is a N-acylglycine 18:0 and a fatty amide. It derives from an octadecanoic acid. It is a conjugate acid of a N-octadecanoylglycinate.
16961	4.7870393 9.096761 -1.2650443 -1.3366697 -5.436346 -10.667802 -4.9440384 0.4133232 4.7187953 11.897976 11.9748 -7.0970726 -3.935758 11.86766 4.421882 -1.2189057 12.700404 -2.6089761 -16.42131 7.6634607 -9.648057 -16.774916 -9.512297 2.485414 -9.74072 2.346694 -1.2887367 12.372889 -0.29997808 -9.905742 -3.0364745 -0.89112395 0.0070201457 8.124696 10.361163 2.8666794 -0.18182991 8.732155 -6.4908247 0.45031628 -7.977409 4.4070873 9.897409 -8.000799 -2.5597162 -0.35394868 4.0299363 -3.859159 -5.3312683 2.3578222 11.765519 -5.550231 9.091114 0.56669706 5.828662 8.76392 -1.967786 3.58806 -5.7757397 -2.4571018 11.99119 -5.900214 -3.2330792 9.132111 -3.5540838 -2.4985335 5.602374 6.757879 1.7761935 -2.9146187 -5.2793255 3.4973907 -11.876368 1.73659 4.2652245 -5.3949194 -3.1357994 7.1231203 5.682352 5.2707434 -1.1532015 -5.5865736 -3.3492246 6.48491 1.1541995 -8.9735775 8.280362 0.258349 13.241776 -2.6392212 2.8906763 -2.5959315 -2.0092888 0.077866286 -5.3270016 9.470059 6.1662383 0.86811876 -4.2310314 -3.0448828 3.7261071 -8.193108 -9.526007 -1.9863738 4.7405744 2.2592065 -5.375338 -8.440482 -3.440031 12.048783 -14.127325 1.5223465 5.3270154 -0.68347025 10.995117 -2.1996026 -1.7286814 -4.6418858 4.78169 5.639653 7.3085394 -0.23097235 -11.062698 -1.9479234 9.135879 -12.7623625 11.857597 8.474206 -3.9767919 12.197494 4.618886 3.2593875 -11.833856 3.506946 13.568467 5.3804574 8.737996 1.7027855 10.341733 7.886977 -4.728665 0.4293285 -0.69392145 5.3033395 6.178032 -8.552243 -7.7943845 6.6958737 -4.0054874 -0.9144032 0.14252242 -3.7125256 -10.6773815 -0.2784722 2.2622697 0.33325213 10.35305 6.3596163 5.452116 -2.8817773 -4.3061357 2.8188043 -9.048613 -3.2698078 -7.6913915 -4.769425 14.303975 1.7715439 -14.486964 -3.1146514 3.4391706 7.2295294 4.4470363 -0.22762209 0.3325932 -6.4994984 6.456791 8.332745 0.85271883 3.0394747 -2.8688385 6.510336 -11.244878 -2.8588638 4.4780784 0.08961698 -8.995039 5.583246 4.1743145 2.3140152 9.901898 8.753411 5.1561136 -6.199276 1.8636148 0.5407264 12.480651 -0.15478894 -2.572679 2.8836687 -1.404344 -2.5635073 5.9078526 9.589499 5.4973865 6.3285093 4.228666 -0.18703568 6.718212 9.482839 -1.797712 2.9540682 -4.4226446 -6.034437 5.0834985 0.3365061 -2.589548 1.9567764 1.3816645 2.0435526 3.155012 -9.628769 -3.9389827 0.48310345 -2.557252 -9.955101 -0.0064260364 0.95396996 2.909815 2.4350524 2.7492177 7.291266 3.3796246 -3.227137 0.07618745 2.8706765 4.094897 -1.9994898 -2.759925 -11.539691 -2.2631824 0.51281875 -7.2112856 3.7180767 -3.163639 -5.1068115 0.6796757 6.1510077 -2.7197192 -6.932378 3.4087784 2.2446308 -2.186329 3.112223 -1.159338 6.5373387 3.76397 -2.9482782 3.9701958 1.812331 -6.012326 0.45461807 -2.9567947 2.2112494 -3.1862326 -7.26044 1.3902252 -3.5248182 3.234173 -5.558717 2.730623 2.021397 -1.4564462 6.451424 13.65423 0.63562095 -0.32211414 -1.8631865 -1.9126544 -4.283575 -7.0067205 -6.214605 -4.0066633 3.6955843 3.6761384 -7.687157 -10.130398 -0.08988567 7.660577 4.6368856 5.664166 -2.7785025 15.25441 -0.071085766 -3.1207724 -10.407127 2.3775907 1.478133 5.9382396 7.0488977	Dexamethasone sodium phosphate is an organic sodium salt which is the disodium salt of dexamethasone phosphate. It has a role as a glucocorticoid receptor agonist. It contains a dexamethasone phosphate(2-).
25203316	7.4731817 6.3197594 -0.32779554 -6.453717 -4.1706977 -9.226783 -4.8344755 2.206117 1.2980487 9.543133 6.8922195 -7.8114805 -1.956013 7.018225 0.48227593 -0.9706571 10.342709 -3.3529377 -11.614271 7.531517 -10.195571 -11.911643 -9.84836 -5.2918525 -10.226638 5.4441094 5.321234 16.466686 -1.476216 -9.356298 0.160727 0.38567016 -1.4276096 9.22597 12.966969 0.4528925 -1.9601908 7.999965 -5.4412885 4.218813 -8.286814 -0.20033735 10.077324 -0.16390558 -5.213518 -1.9356487 2.9774828 -0.40641022 -3.052467 8.121011 7.747098 -3.5611982 7.812391 -0.23710723 6.0126414 5.4915547 2.3915033 6.7260485 -2.2053332 -1.4263593 7.5396986 -8.594437 -0.8845945 11.971941 -4.807612 -2.6360676 4.2649007 5.5101147 3.4402761 -5.450429 -4.8968306 5.245036 -9.142516 0.78470486 2.0152705 -6.6877813 -5.4068875 7.4462295 3.2788904 4.530377 -5.8036175 -4.623269 -2.9337933 9.228031 3.9630015 -9.24783 5.404303 -2.216501 12.623404 -5.155565 4.844639 -0.500883 -3.099589 3.9138663 -3.722019 5.2653346 0.25131252 0.47433427 -4.4915576 -2.3440812 3.2368438 -7.1996245 -11.128472 -0.42580593 6.34607 4.4779024 -9.82823 -7.806043 -6.5233803 10.70332 -11.36697 2.2995708 5.4413395 0.3154081 8.396231 -7.764764 -0.066171944 0.89456725 6.6728516 9.459255 6.3076315 1.9749514 -5.8908553 -2.6482081 7.0165973 -13.336147 12.600868 7.015388 -6.714829 9.599656 6.4555 2.0381706 -10.7174225 4.456129 10.153005 0.8938888 6.765509 3.2023087 12.984989 7.446883 -6.6505413 0.5339849 2.0538177 6.801656 3.7489357 -6.5515704 -6.950687 8.488245 -7.1197143 1.0783281 -1.5707408 -1.7315767 -7.9702125 2.0606043 4.1368327 -2.898787 9.914993 6.3267465 9.5182 -4.1078043 -13.047915 1.3131425 -8.004485 -6.441625 -10.807362 -5.6433845 12.004297 3.9718213 -8.551021 -2.3148034 -2.1792343 4.890134 2.281976 2.811084 -3.141142 -3.866065 3.5514402 12.795276 -4.435314 -1.1938354 -0.15130004 6.287817 -7.9519324 2.6396704 6.545999 1.1931697 -1.0958543 -1.7679329 4.369018 6.5089517 9.758802 9.916268 4.477653 -7.254516 0.76225984 3.9019086 6.9635034 3.1972346 3.450563 3.4638226 2.2215548 1.4717251 7.364979 9.683419 4.3989773 3.7708623 4.1957073 1.1324418 2.989295 8.113107 0.6703813 -2.0515878 -6.7659554 -6.9012074 2.0808003 4.0626435 -1.6734926 -5.468293 -0.5171533 -0.22294408 4.5514717 -5.3213515 -5.0758705 2.7648327 -1.5784309 -7.5959883 -5.540919 2.4873168 -2.944019 6.9460053 -0.36065477 -1.4891832 0.5956934 -0.72458744 3.0677462 4.1168475 7.3298693 0.7155795 -0.6976507 -7.122539 -4.695936 -1.2454407 -4.388887 1.8836488 -3.4264593 -1.6116211 -1.645079 4.395926 -3.6438568 -5.4521265 7.042164 1.4431728 -3.4382124 4.7213025 -0.5062574 8.650064 8.276993 -5.5692644 -0.7439809 2.2085187 -4.919924 -1.137572 -3.7180007 0.62560666 -3.8557382 -2.7934194 1.9995589 -2.2870603 8.1576395 -2.790017 -3.849046 -1.4237871 -0.6070541 6.5537243 11.376491 -0.34946206 -1.4102807 -4.095012 -3.18791 -6.8476224 -8.934471 -3.3075745 2.1892169 -0.45517766 3.033446 -8.863797 -11.939852 -3.1771436 11.575915 2.5784156 6.3433137 -3.1935568 15.6080065 -0.6020137 -4.6486077 -15.078147 2.3233058 -2.2226586 5.1455913 6.3393083	Glycodeoxycholate is a N-acylglycinate that is the conjugate base of glycodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a glycodeoxycholic acid.
131801208	-2.1233935 6.0740323 1.7331719 -1.3604374 2.3904605 -15.10902 0.41465098 -0.05715233 7.9663243 3.2526202 -1.0348508 -4.7379746 -9.433193 6.9670186 3.0954952 -0.5064999 4.5063376 -5.1886415 -21.777157 7.8558607 -6.0806723 -13.284736 -7.994367 -5.5246415 -7.953649 4.253451 -0.45539415 6.233297 0.86727214 -5.7084665 2.4298563 -1.5624021 1.6062847 7.6865544 15.678977 0.42591518 -5.2162294 10.913539 -0.6122714 1.0088745 -8.940896 0.16427197 -2.3207564 0.040369585 -4.3459873 -1.4258382 -1.8557285 4.956245 0.7184763 17.823574 5.268588 -1.8702205 8.353133 -0.8138092 12.324084 -0.1024487 -2.3861756 6.6993527 -2.2385929 -1.7548522 1.0766108 -6.6484647 1.8363148 6.7821803 -3.0394146 -0.029166428 2.5758615 3.787286 -0.51969737 -6.117186 -0.058022194 3.1283915 -9.743683 5.324584 -0.32341877 -4.8770037 -13.205818 10.579778 -0.086651266 3.922797 -10.602544 -4.960183 -3.180722 4.3234477 4.462641 -2.1266613 6.7876143 1.3776155 8.829366 -4.362238 -2.0461867 1.1314356 -0.15067683 1.1201013 -2.2692094 -3.7814982 5.2942796 1.9354666 3.561014 -0.5949148 8.664463 -0.38807714 -9.523998 0.0046534017 6.960135 4.839784 0.42117223 0.119641826 1.1618977 5.7267666 -7.6409597 5.840918 1.139142 -1.5994908 11.911659 -8.148094 -2.0328853 4.402851 8.651326 6.8909483 9.07906 3.8141072 -10.131432 -2.705632 3.9418962 -18.896784 14.526159 7.103958 -10.513489 7.3798056 2.416778 -0.37363398 -9.47933 13.425325 17.458853 3.5223036 4.4782195 -1.7909672 13.346844 10.842859 -7.7289653 0.40247837 1.9548726 3.0494976 17.167145 -6.995735 -8.199169 15.274619 -13.055545 2.0796843 8.219044 3.7012784 -6.6775913 3.8579614 -3.3139482 5.556135 15.647434 8.452621 16.710669 -4.8050623 -14.772474 2.1683218 -6.9827585 -1.5977949 5.913775 -1.1269879 22.13393 8.209736 -8.119905 1.0865358 8.212641 11.1234455 4.1773996 -1.4590284 -2.4787412 -0.35778624 10.549611 9.260231 -5.904076 -5.045258 -8.372307 1.3714259 -8.729949 -1.2149557 2.610152 -2.140287 1.6105947 -5.321198 3.267076 0.9579548 6.1793113 7.289695 1.2918942 4.5648003 0.9032613 4.5379934 0.38102287 2.5353482 3.3807993 1.4986932 -1.1141438 -1.2730778 5.573673 11.505563 4.1703477 -2.0550869 -3.4342036 1.36546 -1.1260499 5.5277505 0.14280704 -2.7780032 -5.1380963 -6.0072093 -4.4543986 6.499072 -1.6826324 0.6088292 3.1220908 -4.96489 -2.0701048 -0.9080919 -0.058801085 7.248366 -7.2362146 -7.8303347 -9.116985 1.0366032 2.9385552 3.7434144 0.026734013 2.5687137 0.91162026 0.5291993 -2.62597 1.483569 11.169492 0.0018279105 -10.542578 -4.4961295 -3.1026266 -1.9268568 -0.677479 -1.059467 8.202379 2.5171244 2.4654977 -5.829887 -1.3687395 -1.971262 4.1477947 2.0078032 -4.75134 6.6802588 5.4466367 6.0206943 1.5262516 -13.822771 -5.4281974 3.2123065 -6.189482 -3.7782383 0.7279366 -2.0615094 4.0967097 -2.7245564 5.908197 1.7081876 8.21695 -1.1697502 -1.5955353 -1.0998719 1.3537785 0.007788256 11.3364 11.979555 -2.2949069 -6.4059496 5.7434983 4.107617 -0.78437597 -4.8263927 0.91161585 -0.3170735 8.887764 -6.1058702 -4.437375 -3.860723 10.239844 3.5196402 3.3470063 -4.124688 14.055362 -2.0775106 3.4697978 -12.305227 -0.70843214 -3.490593 5.2452617 3.819277	Alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2 is a disaccharide derivative consisting of two alpha-L-rhamnosyl residues linked (1->3) and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a disaccharide derivative and a glycoside.
439517	-1.772409 4.5992703 -1.0391954 -5.3264437 0.97716635 -5.612627 -2.3173106 4.3598547 -3.8343773 2.0271122 3.1383836 -5.6695437 1.2398057 0.26217988 0.19899583 -3.1450014 0.39292294 -0.12113857 -7.2841845 4.377436 -5.5977936 -5.021728 -2.254102 -7.0237803 -0.3661919 2.002122 2.030177 3.6629505 -3.3257134 -5.8029046 -0.6195755 -2.9344306 2.9078999 4.1479607 1.4739684 4.9434323 0.09381367 4.179333 1.3386056 4.5636787 -2.9678583 0.47551826 0.79934746 -2.3024116 -5.0356355 -0.51355594 2.6167169 0.41063258 -3.1046362 4.873597 4.8502393 1.2812182 2.0225534 2.6142406 1.473906 -0.8813434 -0.13104363 -1.3474691 -1.6921213 -1.5105288 -0.9738376 -2.207337 3.0082424 3.176623 -2.742872 3.9930859 1.5244036 1.2228153 -0.9728421 1.5686309 0.7090183 3.492693 -3.5935671 1.1138107 -3.502802 -0.7880111 -3.1721635 2.8375702 1.7111441 4.741354 -3.0820394 -3.980854 -0.06706962 1.882331 1.978357 -2.6129708 0.6769503 1.3190606 5.595335 -1.0864156 -0.75987273 -1.74576 -0.5856343 3.07881 0.83854514 0.8501257 1.5016063 -0.9465952 -5.2036724 0.8730785 1.2607721 0.5563871 -4.2131543 -2.8516 1.0985786 -0.81227916 -0.76996845 -1.4213083 0.10346419 3.0147572 -3.7379997 -2.6939306 -4.4089584 -1.5253243 2.553276 -2.7803102 3.2028785 2.654513 1.0916601 5.434592 0.6731135 -0.16115312 -5.442709 -1.1990541 3.682474 -4.2283363 5.4560814 6.988082 -0.7625948 1.3931568 6.3246894 1.5050273 -5.045812 3.6024482 5.270639 0.68388045 -2.4762936 -2.6576202 8.655915 1.4556177 -1.4122169 0.57736385 1.7033882 4.4826665 8.97077 -8.302734 -2.9437401 4.5330124 -5.4175844 2.2723312 5.8464985 -3.1585104 -6.962967 1.8528503 -1.4571205 0.7942767 6.2354507 3.0374048 3.8398347 -4.180279 -4.8570814 -0.38847235 -3.4122062 -3.3450859 3.6812088 -4.578841 9.656901 3.465047 -3.8730688 -0.8921846 -0.42473018 1.0565895 4.0955358 -0.26605362 0.82742083 -2.884784 8.258927 3.0667272 -6.8339496 -4.859391 5.591623 -2.2211483 -5.5535426 1.2579393 4.624874 2.6841373 -3.582313 0.86014014 0.5986345 1.9872308 7.067899 2.520694 0.577212 -3.0198362 -3.1298356 0.20232064 2.195551 2.2395515 1.4199258 -1.978534 -3.229765 -5.390155 1.8223411 3.2639577 -0.1270319 -0.70101094 1.9534786 0.28693315 4.686384 3.5662339 0.048338063 4.1622086 1.2462605 -0.4338997 3.73228 1.4318752 -5.7844415 1.4691875 3.0871565 -0.8675669 0.56218964 -1.5291264 -5.8516903 1.6088724 -7.8264275 1.2946558 1.095748 1.0394435 -2.762742 1.0393718 -0.14409646 5.640708 -2.9690223 -3.2485309 -0.39162165 1.0189283 1.0519221 0.23237222 -0.20974186 -0.62062657 0.9320189 -2.1926486 -0.97640026 -0.4716499 0.7922884 -3.243904 1.0763125 -1.337658 -3.842678 2.3503325 4.146442 3.8394961 1.4371394 1.4045383 -3.4193938 -0.668278 5.3751764 -4.2667017 0.3655935 -2.9540102 -0.87847227 -4.6061516 -2.1441102 1.247967 -1.0872879 -0.5901352 1.9567171 1.707078 3.7040794 -0.81265914 -1.4133106 0.66669655 1.9305018 4.626324 7.314271 -1.7161112 0.12919912 2.0981584 0.6526805 -0.30083326 -6.1842403 -3.5719185 -0.7733492 3.3641903 5.710633 -2.5317135 1.8593736 0.67541265 4.6362777 -0.36266622 6.051269 -1.6547039 5.49578 -1.879278 0.401783 -5.422332 2.2339385 0.7884555 2.991763 3.5748026	Agaritine is a carbohydrazide, a L-glutamic acid derivative, a member of benzyl alcohols and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an agaritine zwitterion.
14475218	-3.8522992 4.8224254 -4.078392 -6.3758664 1.6221979 -9.471432 -6.355521 4.749957 -3.9380744 1.6385387 7.0275903 -6.4781566 1.0013264 3.0996644 5.025944 -3.7492182 0.7701644 -0.6308334 -9.754776 5.9497385 -8.9255085 -3.8621993 -0.09746929 -7.274408 -0.71648914 -1.3965564 2.0494313 6.8112144 -5.5303307 -6.5076656 -0.4165607 -2.3269944 2.1722178 7.7833314 0.19655696 8.323083 2.6208348 3.8112373 1.036797 2.187351 -3.2274635 3.156442 0.48363483 -2.3379874 -4.2975187 -3.1911886 9.063828 -4.44478 -3.2649462 7.04479 7.864784 2.6545613 5.694122 4.3655977 0.43135387 0.3855098 -2.0113592 -0.48525733 -5.4496765 -2.481237 3.3539946 -1.6807934 2.413185 1.8273162 -6.2521944 4.3284974 2.7021005 2.6511407 -0.7602173 2.1223106 1.6131735 3.2729301 -5.992404 -0.054857522 -5.6594768 0.1559234 -8.402281 4.1651044 7.7121058 11.324529 0.6896391 -3.3113108 -0.44260198 3.838525 -0.38771588 -3.3600917 -2.151057 5.928427e-05 9.172773 -0.68427104 -4.62474 -5.5742817 -3.1976712 5.1904745 0.9677515 2.2880785 4.0118103 -1.1602675 -8.0777 2.2553265 -3.5364234 -2.6976118 -6.6393313 -1.8957422 2.3001199 -2.0569758 -3.0586894 -5.59464 -0.269636 4.3475485 -7.97627 -5.0297794 -4.5660267 -3.0774872 4.19176 -3.5419884 4.887396 6.54964 -0.1507905 9.961067 3.3060591 -3.9875107 -5.0589128 -3.359361 9.584716 -5.6352625 11.728286 5.6591496 -0.30840278 2.995093 8.295656 1.3129532 -8.689023 5.9473763 6.109963 1.0495232 -2.6536303 -7.3358974 6.0406156 6.7707844 -2.8065946 -2.9388552 -0.6982813 2.7460966 10.318509 -10.508436 -4.0495915 3.8099852 -8.142574 0.05676091 8.897763 -5.9148374 -8.390375 1.924511 0.24114686 -3.1338687 4.1370907 -1.2829385 2.9393156 -7.487824 -2.4279313 -1.5821221 -7.180211 -2.1180604 5.30021 -6.5957155 10.599054 4.1105165 -6.13888 -4.8910394 -0.33427247 -1.7547222 7.777547 -0.30547118 2.2479327 -4.035238 6.765136 4.658738 -6.7810206 -3.7720091 7.6860604 1.2115344 -4.0172954 1.5338597 5.173744 3.1151304 -6.206576 4.3507404 -1.1193229 2.1952417 11.485311 -0.21796429 1.8406365 -2.0359805 -3.73273 -5.03004 4.189666 -0.078183025 0.8137479 -3.2414143 -0.97800475 -11.176699 2.9317012 6.4003687 -2.802322 4.7671247 2.8661497 0.9117224 8.54853 6.479562 -2.4111962 7.1488433 1.5925515 4.10166 5.835021 3.3300357 -4.205339 2.317704 -1.6650534 -0.8849293 1.5259571 -6.606455 -11.492003 -1.7580767 -6.132034 1.0272251 6.257382 -0.94220924 1.7629426 -0.34959945 -1.3853191 11.332979 -1.1669166 -4.1210794 0.12837553 3.2464566 -0.90758276 0.9485669 0.6540569 0.57854027 1.4099596 -3.0865462 -3.0939603 -0.36631492 -1.2459344 -2.1733515 7.1897264 -0.6569587 -5.9974675 1.9240453 3.8102741 6.417114 7.257242 -0.36912096 -8.886206 0.069274195 5.7012577 -2.9501784 2.6008477 -4.550492 -0.08571069 -3.0035987 -3.5843377 4.8675585 -5.3897095 -0.9953424 -0.811861 4.3686132 2.6248715 3.6212826 2.2250195 -2.2605288 3.6659617 10.031736 12.160954 -7.653278 2.7728336 5.0358005 1.6298313 0.43344083 -8.68812 -5.134418 -2.525281 9.405751 8.402922 -3.9775505 4.839988 -1.2945621 4.382274 -3.1411507 8.768497 -1.2687612 6.7807283 -5.189562 -0.40479228 -6.563859 -0.16241065 2.389317 2.8762772 3.639257	Torasemide carboxylic acid is a monocarboxylic acid resulting from the replacement of the 3'-methyl group of the phenyl ring of torasemide by a carboxy group. It is a metabolite of torasemide. It has a role as a human xenobiotic metabolite, a drug metabolite and a human urinary metabolite. It is a secondary amino compound, an aminopyridine, a N-sulfonylurea, a member of benzoic acids and a monocarboxylic acid. It derives from a torasemide.
136249538	0.6376343 14.387455 1.7341546 -0.77550316 3.6341472 -22.972254 -0.50739205 7.967163 13.934286 5.853231 6.6047287 -10.9825945 -8.188955 13.636254 4.8720245 -4.2903347 4.814721 -5.421325 -29.002506 11.791581 -12.780471 -17.57136 -16.31982 -5.8174453 -12.705218 2.0749927 -0.8996569 9.700006 -0.00424096 -11.015252 1.9615464 -0.7652 3.8264782 10.288308 20.110764 2.635291 -0.679566 11.032228 2.164967 -3.2172947 -9.91128 4.93745 -3.451904 -4.904935 -8.882726 0.3392744 3.5337834 3.715349 0.2912055 11.7523365 15.024806 -5.124444 10.359791 5.789536 16.284182 -4.2846894 -2.7743995 1.5260055 -9.260855 -5.4387765 4.448499 -5.6900916 5.359519 6.0989604 -7.3989015 1.5998126 5.387628 5.2442503 2.4558177 -3.8710723 2.0047255 4.3950605 -17.44475 2.9927676 -1.7298025 -2.248824 -18.851913 11.912627 4.0121984 5.5363307 -9.247213 -10.8255415 -2.335067 5.1191 1.1161397 -1.9303143 12.809648 5.190571 9.794626 -7.33156 -4.3008003 -1.2166531 2.5509622 1.9704888 -7.4687805 -0.083445355 11.847713 -0.11744472 3.068935 -2.3724108 8.447163 1.2949162 -15.49294 -0.31119853 7.3531404 -0.88652796 2.6333764 -1.6329012 3.0689542 12.130432 -12.770543 0.06503628 -2.305618 -2.4853702 19.200018 -5.3711896 -0.992732 1.9697111 14.579704 9.362724 14.218762 -0.32199904 -21.165903 -2.655889 10.848291 -19.32568 25.04765 10.7742605 -7.2722735 14.588914 4.4844694 4.534022 -18.395924 17.488068 26.587114 3.6448948 9.685253 -2.220832 20.40612 17.669758 -1.0511447 -5.130552 2.2737808 9.691757 23.91825 -8.56334 -5.385626 23.18226 -17.704683 0.7906082 12.502276 4.5810785 -22.202963 0.88715637 -1.299962 3.8271914 20.442217 12.951448 17.668692 -9.125392 -13.052379 1.4259543 -18.327839 -4.315091 6.71787 -10.603056 29.221394 9.689787 -13.150674 -1.9615121 8.44337 8.69666 11.600445 -6.267856 -0.35918993 -3.4361796 15.437127 8.969285 5.435741 1.4913635 -7.7487803 1.2092664 -6.5988274 -3.7142472 6.300248 -5.7897525 0.16931769 -4.5974026 2.6660323 -5.0042205 13.058895 6.866239 2.60209 1.5812088 -5.0931945 5.1464224 1.1901755 -4.3320823 -2.8892965 -0.13551232 -2.8612618 -7.467979 8.398183 15.87632 6.5942173 4.928631 0.80399203 -3.8750553 7.3664026 10.281727 3.3436804 1.1785085 -4.5995665 5.3710017 -3.4433224 10.111471 1.5660005 5.4173856 5.4819975 -3.7831545 -3.1457303 -12.210725 -5.3964806 5.5213685 -8.112376 -12.300154 -6.389778 -4.2037563 4.562315 -1.5705715 -2.4828997 7.1064916 0.2565821 -0.3828588 -2.3600006 0.5107207 13.261406 -2.6826491 -6.5413103 -5.803394 1.7941297 -5.769797 -4.877618 -4.8692875 9.808993 -0.08399521 3.6410365 -5.6473427 -0.7350873 -3.5446277 7.792144 5.5446405 1.1798673 5.0452547 3.1913407 11.451423 -0.4595843 -17.761631 -5.2584486 0.08920777 -5.3626914 -4.6707335 -1.0572681 0.87802434 2.4217322 -3.3520808 4.182075 4.7178664 7.09202 -1.86536 1.4084605 4.5721917 6.842164 -2.7009988 18.01777 9.287224 2.4813817 -10.427827 3.846837 5.886498 2.7798624 -7.62015 -2.2022467 0.83402914 8.909432 -11.37925 -3.7546651 -7.458451 8.146277 -2.506857 6.459144 -4.932597 16.456211 -6.778711 3.3191152 -13.585931 -6.1937857 0.8068767 3.833834 5.8644366	GDP-N-acetyl-alpha-D-perosamine(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-N-acetyl-alpha-D-perosamine. It is a conjugate base of a GDP-N-acetyl-alpha-D-perosamine.
92122	-3.1771464 3.017704 -3.2207441 -0.003046818 -1.8767077 -8.654062 -8.555969 -1.9310441 1.2384348 2.7499387 10.079213 -10.351967 -1.2997196 17.771206 7.6071253 2.9473565 8.843959 0.9225676 -15.911487 9.64199 -0.98943305 -7.051879 -3.1479645 -5.3169756 -3.56513 -0.23933138 -3.268412 15.247895 0.8163517 -1.1774687 7.396625 -4.7592115 6.4756985 7.5203953 4.429875 3.0954142 -0.43736574 4.0465546 -1.0166385 -5.6534634 -4.4664683 5.522837 -0.61063 -6.6725574 6.7001576 -11.55486 9.102445 -8.916687 3.302158 7.380665 7.598246 -5.7882633 7.097431 4.5523257 1.4544547 4.817663 -7.8339033 -1.2177749 -5.3394327 -2.8647356 -2.4948123 -4.934421 -7.303552 9.542831 1.456027 -7.019903 5.1518493 3.6257248 2.0654266 2.7717865 0.9576756 -1.0463772 -0.037761003 1.5796124 0.52707475 -3.980237 -12.520932 17.491505 10.597665 7.0030713 -1.6749287 -4.9960766 0.75110257 2.2029328 2.2080965 -4.3753414 -1.3805767 -8.800138 17.032412 -5.7112956 -3.3855016 -5.316822 -0.37855893 -1.8516774 -2.0521736 3.6223197 2.0275054 1.7153974 -0.2323563 -3.143669 2.5364094 -12.901311 -11.515818 -5.165217 8.446476 5.624238 -1.2323235 -8.853049 2.9440958 2.8845031 -4.2794237 -1.4857782 -3.289578 -1.1307334 11.918198 -5.6050425 -1.5455667 -0.023460649 5.8556986 5.0626116 5.730741 1.4041405 -3.0071902 -0.43240008 11.3768215 -14.029892 10.581008 7.340517 -8.362252 4.874455 1.4414049 2.8660214 -11.614954 2.8346198 14.722321 7.5269833 2.5838764 -0.7358069 3.9986298 10.418244 -3.9195755 -2.4872966 -3.1522906 4.9552755 7.3673534 -7.042288 -1.547059 0.52915835 -9.184563 1.283667 5.7392526 -1.524367 -16.616983 3.5886705 -1.8316609 4.0636444 10.533819 -1.1308041 2.4858394 -9.399278 -10.459336 0.7744446 -2.550146 -3.7955213 7.774063 -4.974447 12.690412 9.056187 -4.897547 -7.3186417 0.41439864 3.9355395 7.5549164 -2.4367332 -0.3438781 -1.6432079 3.135802 7.078482 -4.2895145 5.138157 1.1748453 0.5476015 -10.701812 -5.1597767 5.316379 -3.765138 -4.124389 1.6724192 2.5637307 3.3763494 2.5542345 -2.6922147 2.8004577 1.3026726 -5.2005877 0.4636348 5.5933075 -4.672077 0.93135965 0.9059938 5.3026943 -4.6885324 4.223187 6.711367 3.5596762 0.16567898 -2.8713531 -1.8048077 3.2610824 4.2562346 -0.80149084 3.1642165 0.85609764 -5.3929024 4.3380957 4.593202 1.975752 3.1805532 -2.90937 -2.0546474 7.4892426 -10.696421 -6.5924807 -0.94135946 -5.954358 -6.1792545 6.161374 -3.1514983 0.4008446 -5.1687026 6.168005 7.682975 4.060037 -1.2260079 -1.2799747 3.2599587 -4.0014706 2.7362843 -3.0288842 -4.042735 -1.3702067 -9.813034 -7.529742 0.27835494 2.229342 -2.2474442 4.9531603 0.7851883 -4.0879393 -2.1672795 1.8072252 8.043438 6.802547 2.8191478 -4.5182567 -0.05086577 3.9263296 -8.833689 -0.7927041 -4.7344923 -4.2488465 -7.5390787 -4.2332883 3.7299364 -10.33554 -1.1669647 -3.987416 1.7594734 1.3526574 7.0429616 2.4529684 -7.2293887 2.027138 10.13543 13.012719 -5.5603437 4.677279 5.476327 0.22645494 -2.2251806 -16.905441 -6.534935 -10.220601 10.180038 8.1346035 -8.564385 1.7469113 -2.3032045 9.443479 -0.19042909 0.54169774 0.13071378 12.223105 -3.4925017 3.1945105 -9.056696 -0.07930828 -5.43426 1.6000477 9.921006	Beta-peltatin is an organic heterotetracyclic compound that is alpha-peltatin in which the phenolic hydroxy group of the 4-hydroxy-3,5-dimethoxyphenyl substitutent had been converted into the corresponding methyl ether. It has a role as an antineoplastic agent and a plant metabolite. It is a furonaphthodioxole, a lignan, a member of phenols, a gamma-lactone and an organic heterotetracyclic compound. It derives from an alpha-peltatin.
546	0.18116386 3.35013 -0.52487195 -0.3312543 -0.27034885 -3.2753906 1.1866142 2.2540197 0.26562995 1.5102867 1.4494684 -2.1384456 -0.6753491 1.1338643 -0.3948181 -0.68350244 1.1377262 -0.10309411 -4.0850115 2.9853506 -2.1465473 -2.6511457 -2.6820962 -1.536103 -2.021353 0.7914157 -0.03655363 1.5759608 -1.126028 -1.5829793 -1.1219585 0.25250825 1.5637915 2.3230586 1.9364693 1.9053024 0.41382334 2.4361887 0.08649497 1.1035651 -2.4962947 1.2088032 -0.9325019 -0.74178827 -3.3650532 1.3725443 1.4694164 -0.45789886 -0.5408078 0.07336302 2.2418814 -0.023219675 0.82790995 2.0471945 2.1991417 -0.20815 0.17421576 -0.18054402 -1.432765 -1.7681653 0.7059923 -1.7244687 2.314047 3.2172747 -1.28948 0.94582194 0.35912347 0.33242518 1.3282591 0.3868482 1.2009248 1.9037716 -3.3204048 0.995227 0.30855656 -0.70117944 -1.9949477 1.0448961 0.3651077 0.7836454 -0.60847145 -2.1675525 -0.85450536 0.39508215 -0.33863625 -1.0400344 1.1731548 1.5369326 1.8236492 -0.54651695 -0.9665549 -0.1934048 1.0173734 0.7782099 -0.97142494 0.4788258 2.3211834 -1.4668208 1.0484097 -0.3190816 2.1145706 1.0408521 -2.7978642 -1.3998349 -1.2411104 -0.8521386 -0.694292 0.47964552 0.98766387 2.383325 -1.867272 -1.0142711 -0.9425093 -0.26517642 1.1988274 -0.72958827 0.06348336 0.1947704 0.43157884 1.2953492 1.3667746 0.51536477 -4.404017 -0.32871544 0.09721734 -1.4558324 2.896998 2.4797542 -0.8951274 1.6647109 1.5498708 1.0721171 -2.6769269 1.5588167 3.7628798 0.011336893 2.181116 0.22531599 4.889537 1.2328957 -0.17290728 0.10383028 -0.1545833 1.9951801 3.817011 -3.852582 -1.5352129 3.6745417 -2.2336085 1.522532 2.536409 -0.16839597 -3.928304 -0.09111834 -0.38022774 1.812558 4.0754876 2.87657 3.065874 -1.0122027 -2.6544633 0.6050837 -3.0667887 -0.61855096 0.23819186 -2.514851 5.0942955 1.0075214 -2.2084646 -0.16607955 1.2440695 1.8212724 2.612715 -0.47414362 -0.38492703 -0.6322055 4.708803 1.9447923 0.21607426 -0.2530081 -0.015755773 -1.3211045 -2.4230487 0.36498752 2.34648 0.7056444 0.105423 -0.58784986 0.60228616 -0.41294232 2.936917 2.962953 1.5979844 -1.3977003 -1.1989236 1.8165469 2.317782 0.46839342 -1.0404769 -0.8907594 -3.2001534 -1.0562385 2.0129821 2.569541 0.5570056 0.4693631 0.5386784 0.7952642 1.949365 2.883496 0.9318391 1.0655335 -0.24038202 -0.5220123 1.528553 -0.16574678 -2.034898 0.53380775 3.3874564 -0.03842379 -1.7802377 0.08655813 -1.2783505 2.608712 -2.1022172 -1.4902215 -1.0306684 1.4171631 -1.4704802 -0.4853479 0.3447935 1.2573175 -1.7974248 0.47055495 -0.9297407 0.019929418 1.9491756 -0.71938896 -1.700224 -0.57342094 0.48710006 0.007954355 -1.2488378 0.11220974 2.1643138 -1.8752205 -0.6627636 -0.26769793 -0.4906508 -0.7075207 2.2858467 0.29345667 -0.5922303 0.83288187 0.22274402 0.29249096 0.97881174 -2.5029273 -0.3529715 -0.008065313 -0.031015635 -1.7731127 -0.21341355 -0.39665812 0.60247904 -0.39278707 1.9983346 -1.2802246 0.76741403 -1.6239927 -0.50018716 1.8464223 2.3067884 -1.1726688 2.3168817 1.9314151 -1.2235844 -2.7394843 -0.98905027 0.08892918 0.057923794 -1.2916945 -0.73927903 -0.9608292 1.1718466 -2.2143228 1.0118879 -0.4333889 0.96051025 -0.42029804 2.1762984 -2.9146423 1.6877332 -1.4203022 -0.22898634 -2.0228932 -1.1180012 0.78403944 2.9043775 1.979891	Phosphonoacetic acid is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group. It has a role as an antiviral agent and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a monocarboxylic acid and a member of phosphonic acids. It derives from a phosphonic acid and an acetic acid. It is a conjugate acid of a hydrogen phosphonatoacetate(2-).
129900403	5.4979963 7.5519514 0.7420292 -1.9315782 -3.8389218 -5.446279 -8.196578 -2.7928905 -2.3758612 4.781403 7.238229 -3.6715117 2.115108 6.2678633 2.900787 0.5621801 8.347542 1.9975622 -4.272837 5.5651903 -2.371667 -2.8369038 -4.7634583 -2.7801478 -3.0593584 -1.0027373 -1.9363031 7.202487 -2.8520775 -4.9424276 -0.17576128 -3.3813353 -0.70171213 5.505468 4.2209377 -0.83256507 -0.9028591 6.3906145 -1.0223947 -1.8776842 -3.410739 2.8323586 8.018666 -5.3751297 1.0094849 -4.6870823 1.8991424 -1.3116791 -2.860478 0.865082 8.146987 -5.6011777 3.2795885 2.352745 -1.8841599 4.17452 -2.6846032 1.3544811 -4.4118094 -0.06993386 4.6275187 -3.2131898 -5.1162114 12.21818 -0.9043631 -1.5417536 -1.0545204 1.2796603 -0.3553148 0.746945 -5.0692186 1.2883209 -4.3925195 -1.2757313 3.9624312 -2.8450425 -2.3369007 10.576945 5.355408 8.653082 2.3626988 -2.5836787 -0.21041656 8.980417 -0.05479352 -6.9985085 1.8722248 -4.7820525 10.478744 -1.9599636 4.0082955 -1.9292648 -2.860508 2.0323336 -1.6106577 7.5766387 -1.7517844 0.99847555 -6.251433 -1.3991237 -0.8826223 -6.6646867 -6.6878805 -0.2613634 5.050971 3.8309302 1.2625984 -10.349341 -3.033683 7.170382 -2.4251897 -1.5142199 -1.578701 -0.36267728 10.48964 -1.8463931 0.97222614 -0.5610768 3.8577054 4.14362 1.4172771 0.5656749 -6.5270042 0.11437641 11.537075 -11.322502 7.7885394 2.6726236 3.1914403 7.0222287 2.7676706 -1.0908786 -9.498777 3.5558455 8.93464 4.7857423 1.5335032 -0.11092758 4.4519086 5.8094544 -3.257148 0.66438687 1.2130972 0.48036593 5.4385533 -4.6042237 -5.1115746 3.7485793 -1.7585989 2.7344751 0.40006694 -1.1879413 -10.267116 1.1064086 0.89393693 0.42196786 2.521822 2.9713862 4.5623703 -4.5020466 -2.6360657 0.015355869 -6.115889 -2.201869 -1.1067001 -1.3269925 11.847996 5.052661 -8.305216 -2.4713647 -0.16651995 5.023214 3.2360997 -0.56112975 0.94626445 -0.9134643 2.3961065 4.6833496 -5.432489 2.43054 -0.4905265 2.7508242 -7.662484 -2.9350622 5.815716 -2.7118409 -9.3959255 6.1081963 -0.09642247 1.947978 8.782561 3.2231257 0.2481046 -4.3919935 -0.9884921 -0.9681285 9.769793 -0.7063836 1.9020128 2.5676637 3.8658042 -4.342001 3.85503 5.9221115 4.6217275 2.9098992 4.4654093 -1.1264026 3.7203488 7.273682 -1.7449615 3.2043452 0.4632445 -4.4759846 6.405357 -0.09260886 -2.0265305 -1.2638868 0.91925746 0.59890604 7.886403 -9.092545 -2.0720236 -3.800857 -6.5963044 -5.380977 1.9916451 -1.9225045 3.3254046 1.4662217 4.589654 6.1872897 4.1711226 -3.0738962 1.7547736 2.2686813 -0.95542604 1.6391098 -3.1298835 -4.7158284 1.1590217 -4.676579 -4.5626802 2.1046789 -7.1080284 -5.75105 0.51386064 2.416374 -5.392979 -1.4253384 3.2540915 4.2915707 2.6308537 -1.2469711 0.8515531 3.7796788 2.3304837 -4.6040483 1.6304276 -4.3592806 -4.7490416 -0.70112944 -7.839706 -0.11328754 -5.4862537 -4.0716043 -1.3883917 -1.7707016 5.0252156 1.2756323 2.6976535 -3.977742 -2.5731268 10.95088 7.902783 -5.356739 0.8929875 6.110151 -2.9711509 -5.010449 -10.704378 -6.369545 -8.635242 5.7414126 4.175077 -3.6613119 -1.0268302 0.3526894 5.191412 0.15534285 4.109822 0.48112246 13.33195 -0.89920694 0.9025402 -7.2646527 2.8963692 -4.5023656 1.7046449 6.7682295	(3R)-3-hydroxy-2,3-dihydrotabersoninium is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-3-hydroxy-2,3-dihydrotabersonine.
568	-0.95788944 3.647324 -0.9564443 -1.4367434 0.8867783 -5.173354 -5.952074 3.1766884 -3.1553116 2.063912 4.296061 -3.745364 -0.77035797 5.8150773 3.87369 -2.8163574 2.6824217 0.45953435 -5.6079483 2.7313561 -3.3548133 -0.7154419 0.09998101 -3.4430082 1.7173952 -0.97388804 -1.6240276 3.720849 -1.1216946 -2.7565088 -2.0597124 -0.9487144 2.485169 0.28741962 -0.6727252 2.5513687 2.3442128 1.8525032 0.6001327 0.0011724234 -1.4604816 1.7832242 1.3248191 -3.4089646 -0.20595583 -1.2631013 5.6071687 -2.2223942 -0.35631552 2.2584536 4.128591 0.1287832 1.9593525 2.0883198 -2.8158693 -0.89957136 -2.822453 -4.666173 -3.755561 0.6561073 -0.66238767 0.11135049 -0.9339425 0.5290771 -0.8559512 2.3762527 -1.8854322 0.5008433 -1.1897311 1.7373202 -0.1633693 0.61286676 -0.89067256 1.0013256 -0.98640865 -1.5112839 -2.90341 5.825754 3.2112124 5.0244393 2.2213733 -2.3902845 1.4195677 0.052091412 -2.0805533 -0.43892276 1.3852806 -2.346419 4.4012227 -0.79051703 0.08305378 -5.915859 -0.74898136 0.46228537 1.1906238 0.007847689 -1.6047496 0.10037126 -4.9896817 0.033048615 -3.3246753 -3.037558 -3.001712 -1.5792996 2.6815941 1.2349126 1.334486 -3.38646 2.2374096 -1.2183843 -1.8641797 -2.3147137 -3.105416 -1.1224712 5.247289 -3.3905377 2.430857 0.5914996 0.6150551 5.003369 1.4735038 0.16675782 -3.8307683 -1.1366377 6.2202315 -4.48832 1.5611268 3.5021164 -0.57673526 0.25689933 3.7205448 1.0382049 -4.380074 1.6515262 4.4592257 2.723613 -3.208743 -5.7992187 -1.6803043 3.84204 -1.6359044 -0.86304116 0.31125408 4.4636087 7.6579804 -2.6774855 0.38299924 0.41396457 -4.4655404 0.29290038 7.578659 -4.3803596 -8.489441 2.156177 -2.029148 -0.32523513 1.366818 -0.55659544 0.4190096 -6.4394817 0.16580121 -0.6397139 -2.0857847 -2.8763213 5.362482 -0.83874047 6.97789 2.723837 -2.0155592 -2.7756276 -0.3951663 -0.4314602 4.357369 -0.9181465 2.5328927 -1.947504 3.0428839 -1.4288867 -4.5056295 0.042676896 5.9666443 -0.817016 -4.24239 -1.0684364 2.109077 0.82469094 -5.4905167 2.1114511 -1.8108435 -0.71881324 5.5697684 -2.8947697 -1.468493 -1.5079318 -4.595095 -2.1347868 3.0679507 0.3157588 -2.042775 -0.9793188 0.8930244 -7.1522965 0.6128162 2.2968953 0.42280146 0.4031366 0.47570336 -1.6455568 4.5351086 1.744324 -1.6103227 5.025154 0.64351493 0.97339 3.4581952 1.5459194 -1.5736005 2.4495077 -1.8721949 -3.0214076 1.5028279 -6.4564295 -3.8994849 -4.554332 -4.449376 0.6418574 5.921056 -1.6998221 1.9044188 -2.3576999 2.1072865 6.8053427 2.8270097 -0.6822715 -3.011351 -1.2490054 -2.003463 0.8470069 -0.20889081 -1.2069728 0.8509742 -4.434609 -3.5360622 -0.21158642 -0.48565847 -1.8366389 2.5058813 -0.25611386 -4.556939 1.7395926 0.7013094 4.139953 3.637693 -1.6631594 -2.8082862 0.11221316 2.7083032 -2.167348 0.62563723 -6.475207 -0.6571314 -1.6345781 -4.0597644 3.706382 -4.778402 -1.1748557 -3.1584718 0.18518431 0.49020723 4.525921 2.8224657 -1.9883146 0.8711941 6.3526745 7.813786 -2.5589957 2.4830446 4.8538494 -0.19176653 -0.8307484 -5.1967626 -5.749057 -3.2970912 5.50209 1.5161573 -1.4480765 3.7481596 -0.36363977 4.0588613 0.12559825 1.0121362 1.5078359 4.0982075 -1.7030408 2.1504717 -1.6664412 0.95135856 0.22976395 0.36881912 2.7274065	Dibenzofuran is a mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a xenobiotic. It is a member of dibenzofurans, a polycyclic heteroarene and a mancude organic heterotricyclic parent.
108158	-0.96887034 4.231142 -0.29994157 -6.6319904 0.11092678 -6.8032203 0.02818583 4.2543435 -3.5513473 1.4020907 3.405056 -5.8355308 1.2794352 -4.8118925 -1.5040472 -4.5077806 -0.50578684 -0.82753825 -8.0953865 5.514768 -6.4521103 -6.8731 -4.4901505 -8.024724 -2.3695474 4.651179 4.0690675 3.4503865 -3.6331716 -8.273051 -2.316059 -3.869783 2.4072275 7.904432 2.7154398 5.4399734 -1.6164514 6.9887605 2.1843162 8.469943 -3.579866 -1.4017308 0.15999565 0.02653493 -9.194478 0.44657347 0.24725774 1.2915787 -4.1960883 5.00857 5.3570294 2.303306 2.052004 5.2413893 5.9452734 -0.03549913 2.837359 0.77515364 -0.16747181 -2.6341624 -1.0087283 -4.6820407 6.1835356 6.3611774 -5.307924 4.373659 3.9532928 2.16342 -0.065145925 1.966299 2.2682664 5.7000732 -5.7786674 0.3962294 -4.147519 -0.7212284 -3.437762 -0.3546419 0.16310467 4.590779 -7.3209934 -4.5793943 -1.7012458 4.673116 4.442072 -4.1110663 -1.3526523 5.2340384 4.5246377 0.13139355 -0.7495314 1.8537394 0.35690123 5.6808467 -1.0942851 0.5407524 1.1087836 -2.6525314 -3.28239 1.4585168 3.4592552 3.1537201 -4.3654633 -3.9141188 -1.3506193 -2.1152472 -2.4565947 0.23977765 -1.3425136 5.4749355 -4.1729455 -3.2857997 -5.6715527 0.85875404 -1.1220206 -1.7176393 1.448066 3.8305104 1.1750623 5.5866365 2.05511 -0.7737212 -4.8578553 -1.7923253 2.469155 -5.4449177 8.445442 7.262464 -1.6664596 2.567248 8.545014 0.42329362 -4.61008 6.8997827 6.3326554 -1.2696806 -1.974618 -0.00624007 12.78816 0.16438481 0.048741512 -0.5072795 2.3289723 6.3755403 8.812949 -10.104508 -2.9233866 6.361398 -5.4700603 1.0986575 2.6688178 -0.96671695 -4.1593285 2.0601637 -0.78814024 1.0800395 7.5480313 4.559342 5.777794 -3.1861105 -10.021468 0.5444441 -3.3831346 -5.1810093 1.6083151 -7.5456095 11.009914 4.8574457 -5.6389947 1.2011797 -2.3824787 2.5695174 2.99882 0.776369 0.017887779 -2.8682446 11.932509 6.216978 -7.881615 -9.154419 5.6827984 -2.2201598 -5.7939844 3.0119412 5.809833 5.5958767 -4.0383654 0.11601946 3.3312166 4.5088463 7.220043 6.7194376 1.8203061 -4.591734 -3.6448689 1.2611754 3.4689012 3.13415 2.5100412 -3.0161257 -6.579155 -3.5676966 2.5839674 5.22641 -1.4436036 -3.037227 3.8836627 2.2846663 3.8266423 3.2998478 0.29684073 2.3150752 1.8147418 -2.6858253 5.1353827 1.8943228 -8.411334 -1.4375328 4.802603 1.5611758 0.045106277 4.7292585 -4.9507885 4.5369463 -9.518464 1.0936267 -2.38354 2.3770347 -5.827026 3.6039803 0.99691844 2.8359349 -6.876654 -4.0022993 1.877415 2.8744729 5.102347 0.04440257 -1.9976662 0.56090796 3.5831668 -0.09048787 -1.2111275 -0.2898917 0.8635541 -5.1168475 0.8632405 -2.1854002 -5.612672 1.6148516 8.213659 2.4391963 -0.83137125 2.407633 -3.212383 -0.6137905 8.481704 -4.1722116 0.7731838 -1.946027 1.8840098 -6.7095323 -1.4412698 -0.35225013 2.0308278 0.036801666 5.1327763 2.088746 7.1674457 -4.1933427 -3.324761 0.88888276 5.795932 5.644405 7.560843 -0.91726655 -2.3677297 -0.3678366 -2.6368241 -2.2953532 -5.802722 -0.16403657 0.9864533 1.2726969 6.4162993 -0.16830042 0.8178385 1.2193327 4.7633376 -1.3176682 11.351157 -1.9281552 4.906806 -2.9995565 0.08884044 -6.023103 2.6580172 1.3905338 6.202967 2.942727	S-(chloromethyl)glutathione is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a chloromethyl group. It has a role as an alkylating agent, a bacterial xenobiotic metabolite and a mouse metabolite. It is an organochlorine compound and a S-substituted glutathione. It is a conjugate acid of a S-(chloromethyl)glutathione(1-).
135884483	3.8465326 14.255512 2.5481646 -0.32032594 4.6031666 -17.21223 -0.6602119 10.657975 9.947235 4.312004 8.358341 -9.114828 -4.3799734 11.448521 3.8822339 -4.5440636 1.8879297 -0.26322776 -20.459967 9.128468 -12.606901 -10.856636 -13.830907 -4.0058722 -10.895051 2.2655506 -2.9139254 7.696874 -2.5843046 -7.958511 -0.55533344 0.20131172 3.2470617 4.993986 14.07946 1.7163918 2.9089851 8.0841465 0.38281924 -2.3016639 -8.701143 2.348178 -3.3658144 -5.2085333 -8.642054 2.178283 5.6742835 0.31011224 -1.0047501 1.3345087 14.630766 -4.3453403 8.229231 5.97851 12.05313 -5.257549 -2.3119287 -3.514061 -10.006465 -5.4372106 2.6830487 -4.623873 4.6962395 4.8780265 -3.5536697 1.1009454 2.9139178 1.8750448 4.007529 -1.6836495 1.454977 4.1378655 -11.800152 2.6454353 -0.82056785 0.49291712 -13.0369835 6.703747 2.989166 3.8511567 -2.1317093 -7.355484 -0.08271077 2.230081 -2.473075 0.15846755 12.325694 5.294581 7.4938498 -5.7767925 -3.0266187 -1.6644505 2.763568 -1.4435393 -7.253292 0.80534565 10.278822 -0.8249074 3.1848507 -1.271151 5.2685637 4.099758 -11.029649 -0.5645659 2.514758 -3.5437999 4.1791167 -2.336722 4.3467956 11.65914 -9.3164625 -3.0132053 -2.0358777 -1.1596617 13.781899 -0.40951836 -1.0738751 -2.6112916 12.13192 5.6711645 12.930466 -1.3047488 -20.445534 0.021428697 7.7980137 -14.24647 18.371002 9.315414 -0.22959265 11.739376 4.864137 2.5721328 -12.271682 10.275442 19.697613 3.3124595 11.214098 -2.0021887 14.515959 12.558847 1.5277731 -3.0734189 1.7280768 8.72864 17.604221 -8.394833 -1.404909 17.760538 -13.054107 1.2927568 11.0997 3.967949 -19.425955 -2.4692721 -0.63648844 3.7611458 13.8853655 11.313743 11.140973 -5.63486 -5.4863987 2.7260115 -16.2452 -3.2657306 5.199972 -11.051018 19.68253 4.4597774 -9.612045 -2.5062995 5.610704 5.6641064 9.465499 -7.1900215 -0.14324324 -3.9826078 11.20077 3.7402375 8.511887 2.4427705 -3.94999 1.5435878 -3.7445214 -4.5177693 5.601362 -4.250249 0.85730433 -2.429289 0.33439595 -5.049612 10.553711 7.1586876 2.1215153 -0.4971633 -6.8027453 3.4255383 1.5624791 -5.22916 -5.7950463 -1.1712782 -4.455056 -7.6040835 7.9179134 11.72499 5.472501 5.715621 0.72122335 -3.1196105 8.598328 10.992387 2.803874 1.2820168 -2.8402405 5.5119658 -2.8606796 5.696993 1.0230496 5.614745 7.3619137 -2.087625 -3.7394695 -11.327989 -4.43126 2.660413 -5.8722525 -10.425431 -2.9644382 -4.844978 2.9160879 -4.30131 -2.6396546 7.166052 0.9300506 -0.37766677 -1.3488275 -1.9214144 10.154748 -3.3877466 -2.0473053 -3.7666984 2.6243742 -5.2965736 -4.636709 -4.500725 9.372927 -1.1018806 1.457761 -2.3629704 0.04471007 -2.771918 5.861356 4.804118 3.552272 1.0758715 0.9589657 8.312001 -1.4049125 -14.027225 -4.17358 -0.9939531 -2.6620927 -2.7693088 -0.2530588 0.39911234 2.8906143 -3.9667437 1.9297577 1.6705482 2.3861842 -1.8714694 1.4932101 5.8070703 7.2070847 -4.1723523 14.863104 5.7962046 4.0236764 -9.8577795 0.4344982 3.6370108 5.727731 -8.716724 -7.3239455 -0.5375042 7.028601 -9.80499 -1.0205197 -7.3368855 3.4221027 -3.2198806 5.740083 -0.88201964 8.7940035 -6.0551734 3.2846317 -6.261529 -6.387261 3.1982791 3.0941527 5.5242305	ITP(3-) is trianion of inosine 5'-triphosphate arising from deprotonation of three of the four free OH groups of the triphosphate. It has a role as a human metabolite. It is a conjugate base of an ITP.
12546498	2.041842 4.8922696 -1.9044961 -1.5707471 -1.3922782 -3.762466 -5.4666557 1.2016886 -4.343304 5.6544952 4.8859897 -2.6470764 1.6004637 4.18608 4.1739154 -1.4307263 4.340834 -0.32292032 -6.6715794 4.640836 -3.4692879 -3.0776598 -2.504578 -3.0416846 -1.5613549 -0.15568867 -2.0166986 5.031112 -0.058263317 -7.66072 0.3965327 -1.0369138 -1.6303514 4.8914886 4.778155 0.3087354 0.04283525 5.7693787 0.24354675 -0.05325623 -3.5748608 3.7995076 6.3981924 -4.5649877 -0.8388268 -2.1327734 2.541534 -2.716281 -1.8203696 2.3201325 7.0972915 -3.7821338 3.0509923 0.8967023 -0.12827729 1.8076108 -0.98780656 -1.5744914 -4.1911354 0.177614 1.0127977 -1.330313 -0.7189339 8.867186 -2.4071846 2.1970255 -1.5047961 -0.41707703 -0.34874827 0.62886596 -2.8910723 2.3036144 -4.4553657 0.49779305 0.48104337 -1.0280035 -0.8526327 6.199569 3.0410643 5.3235292 -0.61898404 -1.1490554 0.9895585 3.844955 0.8953833 -3.145484 3.1398067 -2.4197927 7.3175845 -1.6436071 1.5410699 -1.9362078 -2.0315332 2.1426327 -0.528379 2.5175602 -1.7224323 -0.36688262 -2.229784 -1.3137091 -1.475847 -4.733883 -2.5821414 -0.20112997 1.8854762 2.2147348 1.0885499 -6.8239894 -2.2219608 2.699746 -2.6780224 -1.5885535 -4.383982 -2.3548899 5.6715245 -2.1619186 1.9981725 2.5131803 1.304325 3.2088373 1.4804274 0.07002004 -3.3427804 -0.41380492 7.5614862 -8.96577 5.891896 4.132599 1.9567137 4.126447 5.848734 0.9812322 -8.861498 4.709542 6.2843328 3.8727877 -0.3299907 -1.4701582 2.4725983 3.2435443 -2.2647505 1.0390657 -0.74520373 1.4059992 5.843965 -4.544741 -1.1821655 1.9949987 -3.7499433 2.3947701 3.2497685 -3.5929396 -8.100253 3.1609695 -0.63870084 -1.2081835 2.2417648 1.1742454 4.0907745 -5.934847 -3.1148844 -0.7978955 -5.72615 -1.2320789 0.5619495 -1.5242716 9.549137 5.733427 -5.4469743 -0.08933843 1.8180293 2.5814548 3.0414171 3.0279531 2.295969 -3.5119839 3.2962906 2.3888462 -6.1472335 -0.15871164 3.2499726 1.5866648 -5.475928 -0.12175445 3.9868782 -0.95765126 -7.026178 4.056056 -2.8734734 0.41138858 6.0118933 0.9518862 0.392564 -1.7543088 -0.45980617 -2.6273124 5.4279027 0.4238768 0.101090096 3.2073698 2.1962254 -5.0047283 1.788137 3.13328 1.8186733 0.650972 3.1271362 -0.53240454 2.3183208 4.5967436 -1.3189741 3.615352 2.4582114 -1.5891812 4.710518 2.2733505 -2.6193492 0.7192676 1.2549174 -0.9409801 2.3101745 -5.1586103 -3.5985367 -1.5744606 -5.6975036 -2.0054848 0.9842863 -0.42184082 0.38483018 0.114990085 3.4681613 5.1994333 1.944387 -3.0628073 -0.28237924 3.0987005 -1.3571258 -0.589053 -1.4300041 -3.553793 -0.6520988 -2.0048153 -2.3276904 1.2128161 -5.38547 -3.2652788 1.3734365 0.76353216 -5.3894005 -0.6734521 2.1839733 2.556214 2.4412174 0.1461149 0.9121246 2.136655 3.5573983 -4.124582 1.1302487 -3.80804 -3.1017091 0.93580985 -6.174656 -0.5232797 -3.6684947 -2.1819828 -0.75426626 -1.3135993 2.7921503 3.7909389 0.4112085 -1.8642975 0.59342575 6.5869617 6.50951 -4.5746207 -0.3961398 3.5606081 -0.04126391 -3.0325842 -7.0378404 -4.903165 -4.0956173 5.3071012 1.5890332 -1.6987303 2.7680514 -1.682617 2.705842 1.6941962 2.4117658 0.005950317 7.6119895 -0.4863347 0.4112317 -6.9750223 2.4859173 -0.25423062 0.9120503 4.3567224	Ent-dextilidine is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has R configuration at the carbon bearing the phenyl group and S configuration at the carbon bearing the dimethylamino group. It is the enantiomer of dextilidine; the opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and ent-dextilidine. It is an enantiomer of a dextilidine.
135398584	6.4430394 24.624838 2.2362301 0.1094445 8.22743 -30.336702 -2.859379 17.958021 19.526749 7.445794 13.346132 -18.653896 -8.296513 22.573885 5.927863 -8.931164 4.190917 -2.3863788 -39.308388 14.7348585 -19.872742 -19.45226 -23.581793 -8.27239 -19.20388 3.1694968 -4.646431 14.187694 -2.3111286 -15.063655 0.76260364 0.6504726 6.0786815 12.527632 26.536648 3.6669602 2.4169967 14.426447 2.5101862 -7.00527 -12.339075 4.9704456 -5.6909504 -9.687354 -14.555673 2.3796992 7.7886295 2.5389853 0.81309676 5.3519845 23.45528 -7.658273 12.232152 10.935973 18.872368 -8.930691 -3.2375362 -6.720389 -16.035887 -9.66799 4.3497963 -6.1776047 7.6774697 7.9110374 -7.8879995 0.8362485 5.703352 6.617443 4.9845014 -1.6847031 3.4486194 5.340174 -21.355858 3.360798 -2.2368083 0.5155251 -21.566233 16.055193 7.172897 7.484483 -6.089728 -15.708614 0.5771457 6.311363 -3.580903 0.2648215 19.230812 10.060483 12.716412 -12.524953 -5.4583015 -3.7438207 4.951526 -1.5341942 -11.774799 0.8258761 15.647681 -2.2748916 4.892175 -0.81040084 8.265769 4.847896 -20.19246 0.5852337 6.9472976 -4.041543 9.022687 -2.3210616 6.0242033 18.524513 -17.071716 -3.3690739 -5.1185465 -4.6197515 27.386837 -1.9670572 -1.033272 -2.674704 21.558321 12.687877 22.692577 -3.0516431 -35.73453 -1.9799895 15.228097 -24.125748 34.45001 14.694146 -3.0627294 21.462973 8.363246 3.9541342 -23.066914 19.31653 36.62545 5.0964546 16.891666 -0.6678994 25.30988 22.574133 2.86242 -8.681401 3.7517817 15.755787 31.10896 -10.008403 -4.5603347 32.36584 -24.08474 1.2515324 19.674389 6.350419 -35.39344 -3.1650345 -3.111985 6.49035 26.182674 19.292841 18.811516 -12.2168255 -10.061203 1.1091094 -28.87764 -7.522094 9.182437 -18.721443 37.455235 10.54713 -15.041144 -4.188756 9.070133 6.3526926 17.395504 -13.752163 1.3692126 -5.937943 19.423815 5.588826 14.281334 5.7295337 -8.242486 1.6420571 -4.869806 -8.536613 11.763247 -8.218265 0.96417975 -5.0640445 2.8689594 -10.287057 19.398594 9.482825 1.571447 -0.5031941 -11.883562 6.719485 0.4518033 -10.020589 -7.8765736 -1.9750282 -5.101821 -13.032122 12.3338175 20.072908 10.66404 9.338864 1.2489684 -8.976502 14.414291 15.149744 4.660359 4.599475 -4.144326 12.696036 -3.6156943 12.871728 4.7686296 10.168346 8.598402 -4.83083 -5.3221426 -25.205347 -8.57773 3.9438224 -12.585172 -18.193115 -5.34209 -11.744854 6.9106684 -7.724101 -3.9303842 12.448608 0.90179086 -1.0676057 -3.4105318 -0.91195226 20.080872 -4.6889944 -1.9181885 -6.1862235 5.3651896 -12.204984 -7.7697744 -6.635825 13.19679 -1.6202128 5.1356955 -6.4032845 0.9707506 -3.6545804 11.245004 8.07641 6.749646 3.896206 3.0153852 16.157295 -2.3530312 -25.142784 -7.6291885 -3.5845044 -5.0396614 -6.1885753 -2.4970667 3.1818407 3.4714134 -5.7628164 2.719182 4.4234753 4.4679556 -1.508837 2.145806 10.699443 11.426779 -6.63604 25.769241 9.721153 8.039216 -16.140753 2.0472517 5.6833715 8.137535 -14.618288 -8.65059 -0.45640755 11.300498 -15.800692 -3.2429287 -11.830047 6.6223907 -7.1022925 7.459257 -2.379805 18.82717 -9.893875 5.488926 -13.064532 -9.416414 4.4204907 1.5421772 8.431168	P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-) is tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arsing from deprotonation of thefour free OH groups of the tetraphosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate.
12976	-0.21038355 1.3610836 -0.6557714 -2.2207682 -0.7379548 -3.31212 -1.2379825 0.05145222 -1.0798507 1.2482182 2.2332377 -1.9624947 1.0117319 -1.8235497 -0.8858953 -2.233855 1.1107028 -1.125338 -3.17483 2.4007668 -0.48998106 -1.0206907 -0.18391389 -1.9823539 -1.0487393 -1.0272727 1.4065863 1.5407459 -1.2004137 -2.2231016 -0.17123994 -1.0721179 0.113579094 3.4553323 0.9024959 1.611996 -1.0330627 1.7424325 2.1629581 2.3816388 -0.9342741 1.8563045 -1.1323066 -0.81291574 -1.6984204 -1.7716992 -0.34956354 -0.26342592 -1.0258934 1.9717681 2.30001 0.24116492 0.49923593 1.8172785 1.2649808 0.84747577 0.82968783 -0.966848 -1.1583165 -1.27371 0.2775644 -0.48253313 0.7525209 1.0626671 -2.3871007 1.5336759 1.6110436 1.4540107 0.4326662 1.5534189 0.69922996 2.3373628 -3.483717 0.11727139 -1.674215 -0.44687197 -2.8941963 0.26154625 0.8223822 3.859119 -2.26376 -2.484486 -2.2393532 2.7156456 2.3480422 -1.7609378 -1.6295971 0.5270649 1.4418794 0.5870615 -1.8561114 1.0443321 -0.75799066 3.5278711 -0.7445872 -0.0018167198 1.3703603 -0.9560822 -0.57953936 -0.39679456 1.7660631 -0.7496861 -1.6577612 -1.4491478 0.12647738 -0.7987324 0.047972172 -2.9007504 -0.5827696 2.167568 -0.98887753 -1.2989881 -2.6612797 0.9535618 1.2379434 -0.4064694 1.7483929 1.3361226 -0.15839554 0.6844052 0.76435053 -1.188709 -0.69454026 -0.6756285 1.0146408 -2.3597126 3.8857436 1.1798953 0.36269322 1.5424902 2.685161 -0.2706528 -2.582405 3.9985294 1.1937518 -0.3726453 -0.91768247 0.6877373 3.8470676 1.726077 -0.2704319 -1.8082441 -1.0364976 0.5326174 2.7568305 -2.8939188 -1.5118105 2.3401282 -2.1655748 0.3832696 0.59020466 0.3138994 -1.0265193 0.947803 0.34422928 0.35024497 1.6001172 0.81376827 2.0584002 -1.948302 -4.083808 -1.1520143 -0.727584 -1.2285051 1.2983547 -2.1846087 4.483694 2.7636979 -3.2243116 -0.76089257 -0.45278633 1.3056056 1.7349048 0.7821993 0.9657405 -1.4115393 2.7817225 2.7797277 -1.3089701 -2.642509 1.638138 -0.4083591 -0.7692045 1.1465992 0.9839242 0.0006452799 -2.8425677 0.5056632 0.8660664 1.0995944 2.7697048 0.5451814 1.2189622 -1.6210604 -1.530057 0.15255715 2.9175742 0.52134323 1.3458711 -0.13390747 -2.4541864 -0.8717833 0.6941471 2.7116308 -1.0878412 -0.6148752 1.5465364 2.3977242 1.5580003 2.3667586 0.15969089 0.20484933 0.058594137 -0.980461 1.9005305 1.4226109 -2.4495595 0.27524877 1.1289338 1.2150542 0.9962944 0.33039257 -1.8187795 0.97754747 -2.7726464 0.8832214 0.639619 0.33734077 -2.2702055 1.141012 0.31172997 1.8016896 -3.283418 -1.0526668 0.67274 2.630407 1.2830276 -0.95321727 -0.41781184 -0.28216854 1.8905371 1.7433438 -0.13471195 -0.86166453 -1.3370397 -2.0547698 0.79061294 -0.13092853 -1.0759561 0.4108678 1.7086841 0.044003997 -0.058666885 0.1550107 -0.54983914 2.0271742 0.99759465 -1.2842432 1.2442468 -0.8448162 -0.3370713 -2.2023654 -0.63634944 -0.20771658 0.7944652 -0.029087193 0.12997031 2.4734504 1.4609815 -0.81001604 -1.3182508 -0.28022724 2.5312269 1.7524446 0.8197018 -1.795234 0.12414832 0.41399494 0.07883718 0.30610248 -3.0319333 -0.5855208 -1.0971736 0.1005559 1.6234987 -0.60107744 1.6471323 0.112530336 0.68105453 -2.2175188 3.6699312 -1.0646133 1.503614 -1.2724116 -0.25295815 -2.44474 0.45523864 0.5301337 0.94879436 2.7371182	Methylcarbamoylcarbamate is a carbamate ester obatined by the formal condensation of urea-1-carboxylic acid with methanol. It has a role as a metabolite. It is a member of ureas and a carbamate ester. It derives from a urea-1-carboxylic acid.
25202011	1.7161223 6.930253 2.2922237 -2.8443382 1.7401474 -12.037074 -2.5260153 5.6029105 4.5472994 2.9548006 4.8284783 -5.5763097 -2.5432258 4.6694593 1.7275716 -4.6582775 1.4707731 -1.68356 -13.205393 6.230451 -7.2447 -7.683581 -8.632359 -4.017277 -6.394683 1.6623088 0.15301514 4.2467113 -2.605347 -6.6463075 -0.6288025 -1.4503585 2.7357683 3.8115282 8.096348 1.21703 1.601593 5.4450407 1.2285671 0.88619024 -7.92813 1.7982671 -0.05478273 -0.85842943 -4.489197 1.9643905 3.4806468 -0.253356 -2.358896 3.630521 8.812125 -2.0814195 6.5023665 3.712359 7.7976456 -1.0060259 -1.0566908 -0.27909142 -5.5511026 -2.4287667 3.6520252 -3.9301353 2.1404154 2.9059308 -2.3355854 1.9009947 2.8222358 0.79024196 1.8565629 -2.6562653 1.1257937 3.6876183 -6.8736873 1.3029504 -2.6572504 -0.13777187 -8.547008 3.3737814 0.8275898 2.854837 -3.0263193 -5.492201 -1.6861379 1.077958 0.6295392 -1.0254816 6.6355453 4.0664034 4.7167397 -1.6280735 -3.1034622 -0.92179364 0.38097364 0.7617114 -2.879749 0.06495942 6.379092 0.6290026 -0.75145346 -1.1795018 3.6647954 1.23381 -7.2417293 -1.6175033 0.8814198 -1.417599 1.073355 -2.6397624 2.0167286 6.025845 -5.345542 -1.5685961 -0.40630472 -0.6220635 8.530595 -2.0801208 -0.49876806 -0.49078333 7.1671815 4.4646916 8.129291 -2.7169142 -10.504305 -0.5922093 5.3125997 -9.896782 11.452894 6.948306 -1.0614574 5.662365 2.5669174 1.6812813 -7.6872535 7.843858 12.3817425 3.1074357 5.2612433 -2.3023846 9.4437 6.805295 0.7848984 -1.0997065 2.2597687 3.9988976 11.880284 -6.9806685 -1.9427141 10.522057 -7.210117 1.4722645 7.2981615 1.1037158 -9.140602 -1.8485105 0.09541632 2.8171215 8.967173 5.772718 7.8777866 -3.0162678 -7.2877398 1.0231254 -8.6868305 -2.873152 2.462637 -7.7466006 15.063127 3.712882 -7.2087035 -1.5733098 2.9793673 3.135669 6.598532 -3.1390595 0.7734966 -2.6100943 6.54788 4.450248 3.3023024 -0.1489791 -1.2382337 1.3923889 -3.9228656 -1.6466027 3.0886624 -3.0461147 -0.4381903 -2.303857 -0.11525218 -0.9359293 7.606253 3.2799044 1.2932377 1.132725 -3.4941542 2.24461 1.1369185 -1.9260905 -2.134461 -1.1420103 -2.6859818 -4.6720724 4.0017 7.502453 1.1800691 2.4770412 1.5518696 -0.28076744 4.6916122 6.940849 1.7747762 0.13406676 -3.1393383 1.9869368 -1.008822 3.6615999 -1.2453568 1.9506698 3.653942 -0.64215344 -0.6990344 -5.8217354 -4.6009154 1.974166 -4.2042456 -5.6668067 -1.9183507 -2.1995397 1.1442921 -1.6287669 -1.9316871 4.435313 0.36982977 0.4492231 -0.6775689 0.7878361 6.940388 -1.2124053 -2.232539 -1.884855 1.9526403 -2.7969167 -3.6472402 -2.2995045 6.212023 0.035124417 2.452107 -1.0159124 -1.5703971 -1.4290545 4.424694 4.2666 1.3012233 0.3200019 -0.12473689 5.4228096 0.936008 -8.93699 -2.7078083 -1.5288543 -1.3948283 -1.5614367 0.74745166 0.66120577 0.39719424 -2.6623275 1.0159353 2.2669446 3.5283785 -0.43070424 0.9043262 2.9281342 5.9832935 0.48098218 10.350034 2.7357228 2.939663 -5.000346 -0.059910897 3.638475 1.8090942 -5.4019084 -3.4636712 0.09397274 5.4615808 -6.1145334 -0.853642 -4.859004 3.3921597 -0.67815393 6.5258756 -0.49383774 7.698924 -2.8859308 2.0732276 -5.556009 -3.2717957 1.1859409 3.4133515 3.3860397	5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-) is trianion of 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole arising from deprotonation of phosphate and carbamic acid functions. It is a conjugate base of a 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole.
240232	-0.25462747 0.9019239 -0.0070245937 -4.0988503 -1.2531838 -2.59484 -0.3117425 1.0494105 -1.5031372 0.97564405 1.2486277 -5.445074 -0.6719427 1.3798013 -0.8895334 -1.1073899 -1.163637 -1.5676883 -3.7192938 0.94152325 -3.7823024 -1.6977112 -1.8994656 -3.553822 -1.7743813 0.43768778 0.57149065 4.5271497 -1.7055266 -2.2400208 1.161365 -1.9796681 -2.4024892 2.5094397 4.287776 2.431221 -2.0245981 2.1521425 -2.2092614 1.5406684 0.4060225 -2.349679 -0.86371225 -1.9018791 -4.0912957 -0.69025874 0.18768466 1.8625889 0.77087 4.128775 1.8047191 0.18875413 1.292292 1.455891 0.9505737 -1.5607401 1.721735 0.042181082 -0.46711457 -2.2385714 -1.3822957 -4.5545907 3.0054793 5.2765756 -0.29397744 1.1657763 2.2638938 0.8648404 0.0048354194 -0.76039517 -0.87515444 2.0573518 -3.4935386 0.045412213 -1.6358827 -0.66523534 -1.7897159 3.2676475 1.0527666 2.247893 -2.4200573 1.3887845 -0.7844651 2.6507266 1.4352506 -1.582545 2.2907186 0.64772606 6.2826896 -1.3286734 -0.76455927 0.27890077 0.20537817 -0.78751874 0.08665255 2.5503683 -0.913478 2.1559136 -0.5424043 1.9689406 1.2045896 0.910795 -1.5545268 -0.63936925 -1.350787 0.72859323 -1.8316352 1.8112509 -0.32545754 2.4066155 -2.1667438 -1.5263005 -3.392847 -0.78977525 0.19385406 -1.0302371 -0.33194637 2.1522932 1.3282127 3.8062482 2.6624393 2.4769406 -2.0555496 1.3628902 -0.5290024 -4.075375 3.5047219 4.675335 -0.7646101 0.33909637 5.0338836 -1.5763316 -3.2988071 1.7083707 1.5330756 -0.87572914 -0.26345742 1.7047801 6.39854 -0.30644947 -3.6237242 0.05344387 -0.5684935 2.0283763 3.1976032 -6.0909514 -1.5806342 2.5391076 -2.8167973 0.48560923 -0.5347622 -1.2509396 -4.664753 2.9847176 0.43635198 -1.516118 1.1249294 3.161782 3.8689559 -0.6682739 -2.1446395 0.47626612 -1.3382299 -3.5937443 0.3951437 -0.09466876 3.0814598 2.0145202 -1.5813326 0.99771076 0.24187014 4.242563 -0.7865064 0.7561756 -2.0832286 -2.3499758 3.8425884 3.995031 -5.150323 -6.108359 0.9717448 0.2020745 -1.1877258 1.3884426 2.6346598 1.4498298 -0.26914912 1.992392 1.3669093 4.026586 1.5401263 4.5927444 -1.2711909 -1.721523 0.46620727 -0.5652788 0.7686058 2.0419412 1.4316338 0.900899 -0.3696646 0.57848996 1.6177807 3.1549163 0.05089055 -1.669908 0.716818 -0.5270723 1.0214486 0.7712146 -0.023363002 -1.5025489 -1.5490949 -1.724094 -1.5809529 0.6241539 -1.0330142 0.75193954 2.401935 -0.92386925 -1.3502189 0.27405947 -1.4515038 1.6503547 -5.551999 0.19354874 -1.7282315 1.6794703 -2.3455594 2.6659026 1.2719218 1.1280694 -2.0348914 -1.8433094 2.6076999 -0.86843854 2.4634852 -0.030098895 -1.2856487 -0.73560286 -2.1053116 1.125058 2.0016732 -0.89453083 2.3710556 1.4204609 -1.060158 -0.8527032 -1.8353238 0.5036793 1.950321 0.36751026 0.12754309 1.1505524 0.26640874 -1.8706212 1.2116762 -1.0601429 -1.1741619 1.3840067 0.27301162 -0.93496203 -0.68383116 0.5557368 2.2594593 1.8354763 1.467611 -0.28185505 2.0396254 -1.0249376 -0.071807474 -2.5616791 -1.021668 0.2589313 3.3444455 1.9671304 1.0478978 0.62965465 1.2642133 -1.3518916 -3.2290902 0.911187 -1.0644053 0.9948214 3.7961898 0.042614125 -1.5469419 0.065298446 2.5715039 1.5498078 3.2152135 1.3324807 3.175757 -3.2706993 -1.288374 -5.2822847 -0.66520286 0.1054727 0.5019616 1.7348381	2,6-dimethylheptan-1-ol is an alkyl alcohol that is 2,6-dimethylheptane carrying a hydroxy group at position 1. It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol.
53356665	-0.68266666 3.4568694 -1.1987334 -7.4947577 -2.8974776 -4.7863965 -1.833705 3.8075876 -4.0379467 6.2912307 5.612443 -6.5265455 4.7164793 0.9779869 1.880003 -5.550557 2.0230803 -0.08887917 -11.70772 -1.6652263 -1.3769329 -5.6315255 -5.252729 -9.240046 -3.1518066 1.1558217 2.6473668 11.852788 -5.055759 -6.863112 -2.038525 -1.1964599 2.6414182 3.8698647 7.9455576 5.1937766 -2.866845 5.7736454 1.5880393 2.8538637 2.9662251 -3.120114 0.5465297 -3.3453825 -7.9349375 2.7874932 0.051346533 2.3125598 -2.5599008 5.1030855 6.4158525 -1.7978392 5.436542 6.9661417 4.997657 -2.153461 -1.4146447 -1.3435917 -0.26358563 -5.5988846 1.5962238 -7.2248735 2.305014 10.503076 -5.451765 4.529166 2.4402325 -1.1587833 3.508518 1.164556 4.417474 4.5224733 -8.611949 0.7201184 -4.0471654 0.45011604 -4.9751573 2.0201812 1.0664917 -2.0461805 -6.840712 -0.18076408 -1.8609244 4.284441 2.962402 -1.2537845 0.6547842 0.016321301 5.2182107 -1.0584351 -1.471693 3.1793835 6.0266185 2.914185 -0.5304102 -0.6321406 3.527517 -0.8577931 0.66994965 -0.43011436 3.6564562 1.2351136 -5.828431 -3.8413117 -3.9259083 2.1472807 -0.78049445 0.7238751 2.8117173 3.8335226 -2.1156688 0.31880465 -8.966346 -1.4610966 -2.8720875 -3.8732855 -2.7493348 3.0424247 5.18189 10.070316 5.3345933 1.7041633 3.168012 2.1347992 1.4362396 -10.513081 8.840143 7.447738 -2.0267391 5.2220597 6.258239 -0.44545546 -7.245281 6.2575073 8.311883 -1.386795 -1.8663584 2.9459267 16.207563 6.246558 -5.1864934 1.1951433 0.30423912 7.0386224 8.224807 -17.911541 -3.7578113 4.957929 -10.582541 2.714034 -2.8300028 -0.40740073 -11.651541 5.155885 2.8362434 -0.37302488 5.9570208 9.933455 11.695829 -5.191874 -11.894697 2.925904 -1.8100847 -8.035571 1.8399781 -3.214903 5.75509 8.600913 -5.218031 1.775262 0.95498466 6.8842063 0.4239753 1.8951387 -4.3839498 -2.7893245 12.665341 7.3998303 -5.759842 -6.656456 1.1515514 -1.3844306 -7.3252277 -0.6217517 7.677036 4.1125135 -4.432694 -0.8523855 2.306473 2.355206 2.905214 10.33893 3.763578 -4.7272534 -0.9790225 2.39612 5.189411 1.2066579 3.2052634 1.7178175 -3.260391 -0.7663164 3.8610873 4.9038143 -1.0612444 -2.561841 3.4078293 -3.3198793 3.6892285 0.7941136 -3.794598 3.4758399 0.6472561 -6.3783298 4.796729 -0.7639268 -0.55292404 -0.3118427 7.8210597 -1.0892898 -0.9989574 8.146828 -6.2078514 5.06033 -13.075111 4.562601 -4.3539686 2.1225605 -2.6713696 3.6723802 1.2242414 3.7292104 -4.895698 -5.440339 2.416873 1.6818367 3.7956223 -4.0609913 -3.77325 -6.551588 -0.111494064 2.2505736 -0.040103994 -3.2579355 -1.4312997 0.85104907 -0.22092557 -1.5127906 -4.621757 6.3497543 5.0497184 0.47775868 -0.31699726 1.6558876 0.7729502 -2.1236064 6.319757 -7.4416623 -2.238965 -1.6498017 -1.5984259 -10.084543 -3.6567545 -0.5721919 1.839403 4.739423 7.197147 3.2897816 6.178812 -3.134268 -4.75201 -1.1773088 4.668945 4.7501225 3.5844107 5.6693616 -0.74648243 0.047004566 2.3548784 -1.5530527 -9.082867 5.7613087 -4.537577 -0.8101196 6.893958 -1.6587594 -0.797112 -0.08148499 9.515376 5.648256 10.070869 1.8936951 5.3724523 0.84134036 -0.345965 -6.5795503 2.1180162 3.3843617 4.7315483 2.2055979	S-12-hydroxyfarnesyl-L-cysteine is an L-cysteine thioether that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position. It derives from a S-farnesyl-L-cysteine.
5282310	3.4685435 7.5507193 3.7418818 -12.252012 2.3487718 -8.023169 -5.1553483 7.815081 -9.669479 5.175557 9.936781 -11.799125 1.5853912 -4.499905 -2.0298417 -5.8563027 -1.6431317 7.528363 -15.032172 -0.23444349 -8.806687 -6.4487414 -0.014794022 -18.732769 -3.9477847 11.301309 2.3480303 11.572391 -8.438956 -8.484835 2.750681 -8.360008 -1.951802 8.918844 10.967746 9.368002 -7.2204356 19.358906 -3.6185791 10.703318 -2.9475815 -14.089218 -0.8465284 -2.7704754 -14.280117 -0.015475184 -3.914399 5.6882353 -1.6478927 10.706289 10.308155 6.3066034 9.09065 7.914287 6.913207 -10.100305 3.165325 -0.22406597 0.8966666 -5.7892003 -2.3928676 -16.00387 3.5977674 18.08184 8.384304 1.0355895 0.14151801 -2.0834863 3.964566 -3.7314947 -0.41887182 -2.2988343 -7.088494 7.575479 -3.8455248 1.242815 -2.3591344 8.337655 1.7924857 2.2897365 -10.96048 -2.530429 1.2400059 11.507053 3.626415 -1.2646853 4.6421075 4.141259 18.361874 -8.266099 4.2635217 8.650141 7.416345 -1.7906519 1.7401726 -0.14903179 1.2745209 1.0859761 6.496141 10.952531 8.1639385 6.692129 -7.6010094 -1.5284259 -11.123003 6.8955984 1.0886294 4.277857 5.1956086 12.7956915 -8.323255 6.620266 -12.147117 -3.5934148 2.3636053 -2.1939905 -4.486847 7.344481 9.030035 14.535314 17.097366 5.9754415 -9.428431 -0.12999104 7.099907 -21.43418 11.056087 16.701607 0.79238987 9.333437 16.68582 -8.821036 -6.156888 6.7984295 10.591637 -5.012382 5.862948 3.0499973 20.411459 -0.86606336 -9.314083 1.7551719 2.497661 8.242139 16.55529 -22.583008 -7.601657 15.913297 -12.663561 1.7037764 4.2928505 -0.7344425 -10.585069 5.2863207 -7.781157 4.2637815 7.951833 15.2650795 21.767 -1.9219528 -14.784861 3.6058288 -8.12021 -11.312938 11.861091 2.179406 9.411821 12.610651 -6.8598475 10.742091 5.0439262 14.509764 -2.2189407 0.7792676 -4.6323967 -0.6786103 21.197163 9.427417 -18.69095 -20.225517 1.3054496 2.29207 -8.079937 3.3403099 11.22325 6.989997 -2.7592056 0.053382084 8.250142 13.574198 4.2635756 18.575613 -4.3678694 -1.7303673 -0.00060236454 2.683896 2.1922617 9.879731 8.206837 1.9210899 -7.68092 -1.5205408 5.1003585 5.1205955 3.040928 -10.96847 0.6561657 -0.16821244 1.0748038 0.56419104 -5.3317833 -1.0230284 8.098763 -13.204572 0.34396598 -0.10671973 -9.897106 -3.2972457 12.06314 -5.8060822 -4.878547 9.491311 -6.883586 7.5044365 -25.744614 3.6837595 -8.271994 0.73880273 -10.035203 11.743699 -0.059736982 2.1019566 -8.0203085 -6.709648 2.147408 -0.50534433 15.22903 0.81983495 -7.870284 0.5916488 -1.3621483 -5.191943 5.6538754 -4.3791575 6.5854917 6.058098 2.3720317 -4.516789 -6.6576614 12.338507 9.544253 -0.4543866 -1.3152194 4.095495 3.0117488 -6.6425514 10.08947 -9.53004 -10.407371 -6.307961 3.277703 -8.694801 -1.86981 -6.2944136 8.282977 0.25414157 2.8788612 -8.279483 12.461576 -5.4566927 -7.1608458 -6.0669346 0.7213352 3.1824286 1.9281253 16.846657 -5.8430614 -4.777513 10.96957 -5.7381105 -8.095125 0.37911767 -3.6361303 -1.4046683 14.442408 6.546357 1.4607458 -0.84375244 10.633599 8.960505 12.693362 3.381111 9.924061 -1.8046236 4.7197213 -10.97787 6.770187 0.029375866 6.4298677 6.7385707	N-tetradecanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It derives from a tetradecanoic acid.
59693782	-0.5660838 4.492218 -2.8840685 -2.7925277 0.6633362 -3.54609 -4.9803553 3.4388936 -0.9029817 2.2028449 3.6895945 -5.3399944 0.70718247 6.162509 2.8511581 -1.8148606 1.3944659 0.6557131 -6.7172065 3.1368458 -3.1566057 -1.9577335 -0.40014637 -4.434659 -1.1811222 -0.24847448 -0.8503657 4.2129846 -1.9487504 -3.7871895 0.354061 0.19552009 2.4327736 4.138214 0.9631387 3.6931186 1.7167438 1.8849148 1.5530636 -0.3405674 -1.1815263 3.5168202 -0.1023526 -2.5956593 -1.384227 -0.9957738 5.4494433 -2.048216 -0.14647803 2.8132792 4.017708 -0.8859855 1.9059526 3.2264514 0.51921636 -1.1193166 -1.8728516 -3.2837238 -2.7002351 -0.5990864 -0.46671283 -1.6225847 0.104726285 1.398461 -2.4537847 0.021873191 -0.730654 1.1397808 -0.5229236 1.730945 0.9370308 0.86748934 -2.477688 -1.4488096 -2.4450064 0.22587687 -4.2958612 3.064891 4.4274373 4.4091845 1.3686264 -2.6823716 2.1978164 0.8983775 -1.7845572 0.67736334 -0.08730342 -0.08131894 3.5533783 -2.3484433 -3.1931052 -3.779302 0.075456366 0.91064256 1.2390615 0.9954833 1.1909903 -0.56300896 -3.4960742 0.2997498 -2.4244113 -3.77753 -3.069443 -1.0748037 2.2601237 -0.5687228 -0.109419815 -2.3848686 -0.0009870827 2.0521839 -1.424513 -1.4399973 -3.3596013 -2.8572628 4.609563 -2.6313758 3.6259081 2.5096502 1.8109 4.3440504 2.518583 -1.570603 -4.428668 -1.939455 5.476722 -2.6483214 6.465895 2.850109 0.0055713095 1.2778342 2.940679 1.8352578 -6.4450855 1.239221 5.178325 2.4875107 -0.94491357 -2.6406808 3.8079102 5.4099693 -1.9075786 -1.6279008 -1.7841911 3.0091858 5.2447433 -4.890835 -1.9365473 2.0777516 -5.623738 1.438721 4.517561 -1.6955527 -8.044126 0.67835444 -0.2522365 -1.0752659 2.9683936 1.3274783 1.5713217 -5.488236 -0.3728543 -0.7914699 -3.5266232 -1.7016336 3.3550205 -4.3246727 5.781454 2.4734972 -1.5496907 -0.9436984 0.14981145 -2.6713467 5.1240287 -0.7816117 1.8107616 -1.6215746 2.626252 0.6841181 -0.7013209 0.8392775 4.082589 -0.9738399 -2.0863814 -1.1954961 3.4737926 -0.5717605 -4.634667 2.5966506 -1.2540997 -0.248413 7.295971 -1.3697159 -1.2506963 -1.4566252 -3.2057626 -2.5313418 -0.11759593 -1.5558798 -0.1663605 -2.1954305 1.0370872 -4.3142133 0.121913984 2.7194924 -1.3952024 2.578366 1.1661952 -1.726393 6.0244308 3.220738 -0.6865269 5.7895265 2.8648057 3.9462724 4.1461415 2.6019266 -1.0712067 3.0720797 -0.17691141 -2.147622 1.2013574 -6.866089 -6.1108093 -1.6984675 -5.6344905 0.40526813 4.6471615 -2.5564055 1.3004396 -3.0995033 -0.10104291 6.963209 0.35625917 -3.9164915 -0.7897086 1.473639 -0.53266585 0.65038383 1.8243456 -0.23459096 1.148306 -3.9913929 -2.733739 0.21898231 -0.5608393 -2.0969172 3.8165371 1.4313741 -2.4369502 0.6432009 2.2670393 3.0081472 3.62496 -0.846485 -3.2442117 0.8447424 2.3921907 -2.9096289 0.7260817 -5.2034273 -1.2300284 -1.9245313 -4.751433 3.2860835 -4.850873 0.6056953 -1.867842 -0.033027768 -0.041424114 2.3828611 0.81068 0.5256823 1.8216934 5.169763 7.1112947 -4.281918 2.8368714 2.0068889 -0.10142884 -0.24999267 -2.669045 -3.512645 -0.43923125 4.1432414 1.9590948 -2.5641124 2.2955525 -0.8530229 1.2178624 -2.0645995 1.409407 0.45032957 3.4740832 -2.823921 0.045555834 -3.5300128 0.77061594 1.4059982 -0.08205512 2.5588596	2-methylquinoxaline-6-carboxylic acid is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a carboxy function at C-6 and a methyl group at C-2. It is a monocarboxylic acid, a quinoxaline derivative and an aromatic carboxylic acid.
7020885	0.6273586 1.9751745 2.5817726 -5.5556073 -1.2181133 -5.312434 -0.4034081 3.4703116 -1.6212486 1.7552096 3.0288928 -2.8416486 0.03835454 -3.447009 -2.257105 -4.2944493 -1.6551108 -0.1573908 -2.256371 1.3209367 -5.918593 -4.8694797 -3.9526339 -4.77768 -0.95286053 3.2510357 3.3464606 1.8494459 -1.9217637 -4.932167 -2.1140485 -5.8223557 0.27523002 3.5889788 2.515922 2.1169531 -0.4746912 4.2639575 0.80112606 6.928953 -2.546604 -3.3776107 0.0787961 -0.027301062 -4.7750187 1.8245858 0.14909776 1.364179 -2.9750693 3.0915456 5.4970946 0.571874 2.968145 3.8253372 3.879214 -0.6017346 3.0107274 -0.7400956 -1.3302599 -0.024491072 1.0178473 -1.3642794 2.1381953 1.1680418 -2.098928 2.3637924 2.42983 0.0075235143 2.0739605 -0.7210345 1.5349272 3.2093327 -4.1316237 -0.99572176 -4.1482286 -0.9636861 -3.030996 -1.2826586 -0.6671305 2.8657658 -4.0484085 -5.039585 -2.007631 1.7373682 2.60867 -1.9755312 -0.050131664 4.9516215 0.55197775 1.8284955 -0.53158695 2.318592 -0.89358866 2.439859 -2.5484197 0.8969431 1.2881544 -0.8321257 -2.0838418 -0.22733018 1.7364317 0.97654486 -3.047396 -3.1079726 -2.408431 -1.4518698 -1.0447145 -2.3255339 0.45257774 3.2286694 -3.4950945 -1.9541391 -3.117992 1.8903825 2.3264453 -0.6511365 2.0016208 0.21911186 2.0423703 2.3609989 4.618058 -1.6959442 -3.057204 -1.9259537 1.0107596 -4.1596394 5.1492743 5.7579083 0.1808517 1.162413 5.0783553 -0.26603004 -2.9309118 2.900031 2.528871 0.4228799 0.37998357 -1.223229 8.5712 -0.721202 -0.23947462 -1.1867392 1.5685172 5.5371923 5.083686 -5.0738406 0.77497905 3.4097989 -1.7085445 0.87719125 1.0418763 1.0946176 -4.1064706 -1.3474599 0.19663122 0.05537466 5.4886227 1.9002512 4.3116827 -0.5182615 -7.365007 1.601699 -1.7346807 -4.383014 1.5665658 -6.002193 4.0953097 2.4092774 -5.065353 2.687899 -0.010135144 2.927314 0.6899132 0.54231316 0.8261046 -2.2671998 5.5540156 4.7211046 -2.719802 -7.2889795 5.107679 -0.111806616 -2.7441556 2.8089633 2.0523553 0.1380718 -2.6987996 1.7766973 1.9719404 4.403628 5.236023 6.5784054 -0.05926843 -0.98674047 -4.7902856 0.98061574 1.5800527 3.0573158 1.1127543 -1.2411487 -5.5940204 -1.2372366 2.1277087 4.70664 -1.5675116 -2.0188608 3.0087621 2.6563797 2.1842098 3.627057 -1.0391567 -0.70673627 -0.15119076 -1.778039 2.1933613 0.06640904 -5.661017 -2.3063638 2.379175 1.123132 0.7036414 2.8006184 -3.3898075 2.5857356 -5.909781 -0.6566558 -0.12716803 1.3827745 -4.7609644 1.7031597 -0.80126417 1.1819044 -4.745497 -2.0141394 2.706099 0.52967453 4.743715 -1.0413811 -0.23092496 2.1806347 3.8660715 0.7207011 -1.5364764 -1.7249843 2.5380661 -3.1876774 -0.6560642 1.8461688 -3.2681825 1.4815732 5.3253455 1.7780805 -0.75871074 2.2694385 -1.0678626 -0.4495686 4.895631 -3.5861897 1.4993963 -2.1605036 2.5691586 -3.4569902 0.868775 -0.57000923 0.9910791 1.4817531 0.6307601 1.3004549 4.995797 -2.232201 -2.1596913 1.8805207 4.917506 4.425844 4.2359324 -0.72638595 1.3611747 -0.74966353 -3.0629234 -1.1190447 -2.6901739 0.1163715 -1.743992 -1.2773349 4.7706823 -0.38962516 0.38444412 -0.091049805 2.6060433 -0.7610285 8.740699 0.29762542 3.156686 -2.3941813 -0.9109769 -4.604281 -0.08642639 -0.29441887 4.929273 1.5078487	Gly-Glu(1-) is a peptide anion that is the conjugate base of Gly-Glu, obtained by deprotonation of the terminal and side-chain carboxy groups and protonation of the terminal amino group. It is a conjugate base of a Gly-Glu.
49792034	4.818023 25.924568 8.585658 -15.421636 7.104376 -41.84006 -0.39171562 14.198841 5.9578714 11.159463 11.226811 -27.536348 -12.053467 6.905148 2.101247 -8.876445 3.4836612 1.5904629 -54.571213 16.149462 -24.336996 -30.484556 -14.268109 -34.615883 -21.313951 23.805199 5.033279 24.866545 -9.822145 -19.664417 4.3808384 -10.393497 2.9869912 26.293726 40.236946 12.120016 -15.067461 43.123497 -4.5629187 15.202379 -23.552752 -15.815993 -7.6524606 -6.5490527 -29.573364 1.3897482 -5.8068147 15.661743 -3.9194195 40.435436 28.59756 5.0759153 25.477825 12.9721 34.726414 -16.19882 -0.6851132 10.20731 -6.8775496 -11.340523 3.8118541 -35.673515 9.2529955 37.81479 4.294676 1.2287982 2.8887172 3.1384478 3.9433398 -13.929847 0.277088 3.3751714 -25.232689 21.35266 -2.8888106 -4.410739 -24.825832 27.672655 1.6788074 6.9058943 -25.65773 -17.233688 -4.8280663 18.129942 8.289516 -4.1027417 24.75888 11.092078 36.805096 -17.017273 3.8998375 9.246745 12.233474 0.21305335 0.4412716 -5.014332 19.080435 2.4153676 14.161132 12.766504 26.633766 13.861442 -30.394423 -3.52329 -4.694581 12.244277 3.8261106 9.515498 11.706491 25.831347 -22.939877 17.939716 -11.618222 -4.525575 24.145626 -15.47392 -9.190679 14.531821 28.68419 30.156893 38.052635 12.65974 -39.14213 -5.040706 14.503137 -54.0861 37.042686 36.211483 -14.96975 26.15741 25.322695 -6.7453995 -23.972488 28.485922 47.12849 -2.2522862 20.599033 -0.21988298 48.82393 15.19304 -22.82581 2.7030168 6.2226167 15.305743 54.530907 -40.059666 -20.823086 45.52991 -35.24778 7.1153603 24.670918 5.253549 -30.910378 10.793658 -13.028061 17.783936 40.63011 36.85781 56.18264 -9.454836 -42.70353 7.4681034 -28.126137 -15.41273 23.398987 -1.5066376 53.323204 26.75533 -24.050129 13.605131 21.386284 36.98307 8.553185 -2.8190804 -8.870009 -0.018749878 46.600815 26.663143 -29.032467 -28.40452 -12.830637 4.796329 -23.621763 3.6035533 19.32453 4.310449 5.585773 -11.480932 15.442962 16.673895 14.918122 36.42053 -1.7831764 3.4532723 -0.5371542 14.889346 3.6246233 16.547646 8.703835 3.2597315 -15.030321 -4.509007 17.678967 23.90544 13.993702 -14.698239 -2.2342362 2.9346375 4.002373 15.526013 -1.9233935 -4.3928704 -0.026474804 -19.557968 -8.097197 9.899258 -20.515568 1.4588742 29.076307 -17.549292 -12.735967 4.6685143 -9.814946 21.920414 -42.084705 -12.568964 -24.140415 3.0625207 -7.324705 20.357363 1.4105551 8.8971 -11.312791 -3.9852946 -2.729795 -0.029885098 40.772884 0.18161552 -23.973654 -3.9517045 -7.3340354 -10.161854 5.471114 -7.7016964 23.95964 10.143498 3.7203557 -17.198524 -9.40053 11.780733 16.991692 1.5239936 -9.3906555 15.608714 12.495445 7.9486475 9.60014 -37.98712 -23.560162 -0.3589041 -6.47011 -17.88891 1.9583912 -9.713549 17.773994 -5.0226192 12.3226595 -10.162287 27.857193 -10.246772 -10.083823 -5.0694757 3.25573 -0.6045659 24.563007 44.71197 -13.203173 -24.60554 24.58849 -0.7432404 -3.698854 -11.37994 -7.436247 -6.2917347 32.96376 -4.9703712 -3.284302 -9.185501 26.707865 14.672654 20.987833 -5.846505 36.369904 -4.717202 10.967264 -34.7226 6.03306 -4.810643 22.29151 16.653831	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t20:0/26:0) is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/26:0).
13190	1.792917 1.7195121 0.82038075 -3.2728016 -0.00874877 0.030319571 -2.2713952 3.0103173 -3.7463443 3.3056428 3.010328 -3.2491553 1.7186987 -0.059902072 -0.8385976 -1.5513302 1.3658547 1.6279275 -3.4656458 -0.4237346 -2.6799316 -0.72836554 -0.32318902 -5.9201913 -1.5713032 2.0002165 0.12261973 4.2992935 -2.9056482 -2.322085 0.4538221 -2.0958154 -1.2329942 2.8242717 3.8544207 2.176754 -2.2019672 6.7461886 -1.3756548 2.9417517 -0.6116339 -5.1837564 0.38914728 -0.44480947 -3.4211373 -0.50739104 -1.2131541 0.70969766 -0.37690055 2.9573307 3.0896719 1.0526742 3.240903 3.1089082 1.2583278 -2.454134 0.4918459 0.2929645 0.51454717 -1.1622512 -0.70816195 -4.5352926 -0.30796617 7.546581 3.7884657 0.45546633 -0.69092274 -1.8797995 2.621848 -1.4196581 0.37437388 -1.5579736 -1.9356694 2.71614 -0.60131127 0.6074606 -0.97240436 3.584917 1.4885468 0.8892715 -3.1332092 0.02975674 0.6629882 4.1066947 0.826499 0.019208483 0.7673637 0.55395854 5.6831045 -2.8653142 0.66843283 4.4327717 2.8402436 -0.3353464 0.46875072 -1.0118008 0.52445143 -0.7420666 3.0514424 3.4212456 2.666308 1.9519038 -2.473623 0.2047084 -4.8069954 3.2083564 1.3122879 0.26854137 1.9639727 3.7291481 -1.8750132 2.0545871 -4.5278416 -1.1208165 -1.2504926 -0.5941915 -1.726893 1.1529367 3.4419284 4.404084 5.0155354 1.897888 -2.0203283 -0.5457809 1.7217886 -6.5606275 1.8735521 3.3665178 0.2719149 2.1259487 4.5739956 -4.6878567 -2.7180262 1.9005382 2.8066528 -1.6335902 2.0692923 1.2338427 6.088957 0.3054899 -3.656703 0.5835647 0.23762773 1.9930571 4.603443 -6.4733725 -2.5390375 5.0298533 -4.8888226 1.3200165 -0.1774742 -0.02229549 -3.8821375 2.5222838 -1.0258822 0.7770042 1.0867286 5.713595 7.252451 -0.47460508 -4.0816827 1.8286104 -2.4278204 -3.469697 3.128521 1.3655946 1.4552033 4.4926095 -1.552627 3.580578 1.6882048 3.7469158 -1.6662222 -0.33677045 -1.0306219 -0.1471149 6.451688 1.5384802 -4.69567 -4.683435 0.88289946 1.0592417 -0.86618406 0.66603535 4.7694273 1.3878781 -2.5764933 -0.4218782 2.333305 3.5440898 1.4984305 5.8882504 -1.795105 -0.30763853 -0.06560281 1.4675565 1.3851055 2.7698543 3.4632692 1.4652516 -2.9615407 -0.6043468 2.1335275 1.4137156 -0.5816661 -3.9756021 0.22181092 -1.070101 -0.2139315 0.43593776 -2.5998828 0.7286831 2.3873165 -4.801496 0.7585374 -1.5152273 -2.3512664 -2.2267609 3.9696558 -1.7335739 -1.6324009 4.283083 -2.0797296 3.0975058 -9.215173 1.9858854 -2.5604587 -0.52526784 -3.060402 2.6787674 -0.13436514 -0.17870507 -0.4315195 -2.9282498 1.0413094 0.35024428 5.175822 -0.24547905 -2.0070984 -0.4327671 -0.3944155 -1.2090153 3.1125963 -1.67143 0.82391614 2.0913267 1.3655216 -1.5394892 -2.0700564 3.9202778 2.2001648 -0.07047245 -0.24074355 0.4174165 1.9844551 -1.8813138 3.2846532 -3.8707817 -3.3155823 -2.4481564 0.9160367 -1.6749687 -1.7912891 -3.5757933 1.3755238 0.5158479 1.2535878 -3.0472791 3.8170648 -0.23337804 -3.1518493 -2.597961 0.4362138 1.2762617 -0.7504789 3.5999284 -0.9132892 0.60921174 4.169321 -3.0001905 -4.370992 -0.80750275 -2.7009192 -0.6225046 3.5217886 1.2669235 0.15810762 -1.7397907 3.1111653 3.3135011 3.548433 1.6352596 3.555827 0.87666523 1.8016139 -2.4947858 2.6449008 0.15822665 0.67592204 2.9589322	1-undecene is an alkene that is undecane containing one double bond located at position 1. It has a role as a plant metabolite.
6570	0.39012983 0.7877349 -0.329213 -1.563838 -2.0897255 -0.3196262 -1.1481438 0.99042505 -1.2567819 2.2667563 1.5887562 -0.22695732 1.399256 0.5756171 0.01285889 -1.0079575 2.2835326 -1.1031885 -1.9188019 0.41169333 -0.44674486 -1.099459 -1.0893028 -1.412158 -1.5592253 -1.2778203 1.2082449 2.226028 -0.7527712 -1.0793469 -0.38390076 -0.36483917 -0.5427399 1.1783807 1.8650091 1.0003278 0.22537968 1.4800448 0.60164356 0.92570347 0.4630458 0.015961409 0.437152 -0.4170563 -0.47629952 -0.27800277 -0.284779 -0.42750895 -0.64814925 0.82681537 1.8695022 -0.43665767 0.9673774 1.5964605 0.70723635 1.0310848 -0.36989072 0.6036347 0.1696564 -0.34255484 0.6100803 -0.007890592 -0.2729636 2.379743 -0.8663576 1.2562187 0.9590824 -0.5028198 1.7390795 -0.5785377 1.6661015 1.0712053 -1.8821788 0.34227228 -0.49101073 -0.24041092 -2.3931754 0.6803999 1.4532435 1.2528408 -1.6598527 -0.50171846 -0.14440116 1.7028946 1.2987313 -0.6168354 -0.97006214 -0.58498514 1.1813908 -0.2017743 -1.1146816 1.3085594 0.66995555 1.7534329 -0.64429986 -0.36789805 0.76934403 -1.006402 -0.33447412 -0.27029526 1.5490465 -0.9016784 -1.090299 -0.8465868 -1.5632674 0.70307344 -0.79242337 -0.9916812 0.6277704 0.6590821 -0.41983268 -0.43091327 -2.211916 -0.41322774 -1.1077356 -0.63840955 -0.78595114 0.569093 0.7143044 1.4372131 0.3221598 -0.0826734 1.0792891 -0.5830902 0.47378102 -1.7868264 1.0327742 0.35335892 -0.53894806 0.48741564 0.618871 -1.1204634 -2.7391496 1.0962745 1.2039405 -0.49576855 -0.11880623 0.115894675 3.2788548 1.3676714 -0.5973508 -0.7933783 -0.27724087 1.5766288 1.3624115 -3.1292815 -0.78728783 1.1922657 -1.9154227 0.13594784 -1.3357092 -0.14265181 -2.2323577 1.5581927 1.7767608 -1.0821626 -0.39314547 2.0430517 2.272462 -1.0973397 -1.6693847 1.3015422 0.35686386 -1.4556653 0.085553564 0.20474313 0.37562054 1.8099965 -1.2861797 0.34611097 -0.34399945 1.35801 -0.3421113 -0.10370454 -0.026707806 -0.588329 2.3227923 1.0238222 0.0040447116 -0.41433153 0.91417545 -0.11438827 -0.92767066 0.6559585 1.3453897 -0.3802417 -3.2950044 -0.082653716 0.12415834 0.081720605 2.143591 1.4036943 0.858035 -0.7489237 0.28168318 0.73339653 2.4179542 0.012452513 1.314631 0.7479644 -1.0229262 -0.16065538 0.71497965 1.2560885 -1.6632127 -1.1218774 0.7480155 -0.6657511 1.1656742 0.5238846 -0.22866234 1.0502352 0.5085273 -1.2212948 1.5203171 -0.4909333 -0.07569906 -1.4496884 1.0884812 0.6479153 0.12015846 2.9179423 -1.3312134 1.2813647 -2.414608 1.7258798 -0.24335845 0.6999662 -1.0877033 0.6757966 -0.12766305 0.17054325 0.31978968 -1.9227239 0.93031 0.47964472 0.40067714 -1.1158375 -0.93887764 -1.5701228 0.514089 1.0536255 0.92796946 -1.4136676 -0.64459145 0.00926578 0.00024272315 0.18482481 -1.0118269 0.7329452 0.5603663 0.522771 -0.0068524107 0.008852884 0.7027738 -0.291767 1.5106807 -0.63121915 -0.13607238 -0.86609566 -0.18126062 -0.8674963 -1.2853522 -1.5528518 -1.5540872 1.1109433 1.082856 0.58214116 0.97488606 -0.32910597 -1.4627931 -0.3136074 0.89002055 1.3320321 -0.85039604 -0.7643851 0.105564624 2.2209759 0.82779956 -0.62360686 -3.3737764 0.8804165 -1.0387414 0.13695699 -0.1366212 -0.65822566 -0.5816188 -0.46362132 1.0403054 0.7627194 1.5715399 0.23327756 1.3682404 0.6930132 -0.2303153 -0.9637074 0.562374 0.33103204 0.09580829 1.134997	Buten-2-one is a methyl ketone that is butan-2-one with an unsaturation at position 3. It is a methyl ketone and an enone. It derives from a butan-2-one and a but-1-ene.
3406	-0.6702266 1.7315696 -1.3340021 -0.38462922 0.0071853995 -0.36570415 -1.57952 1.2150912 -0.08665241 0.2855061 0.84437543 -1.1406766 1.7484943 3.057197 1.51109 -0.45234287 0.5646961 0.36816305 -2.6199212 1.158408 -1.0125074 -0.42352417 0.2919978 -0.9385311 -1.1590273 0.0016327072 -0.4897401 1.8193136 -1.0698264 -1.6544205 -0.24236293 0.21289603 1.2414997 1.4815999 0.5541321 1.2154107 1.2133827 0.6317615 0.09723666 -0.6485516 -0.16651802 0.16495918 0.26897034 -1.4049873 -0.815554 -0.70744765 2.437641 -0.86226124 0.56523335 1.0242022 1.2209152 -1.1478026 1.3086712 0.7221675 0.091938525 -0.47582063 -0.49961802 -1.5803581 -1.7126893 -0.14490716 -0.63689387 -0.4146569 0.33789536 0.9969695 -1.1613196 0.09185111 -1.2458591 0.48301068 -0.35817266 -0.04050474 -0.06572294 1.7035246 -0.9079077 -1.4297223 -0.8655928 0.71386635 -1.9234977 0.5747221 1.8103346 2.5948074 1.0788041 0.5205022 1.286884 1.0366231 -1.1113486 0.21741772 1.3507481 -0.94165915 1.670485 -1.0353581 -2.1663768 -0.58194417 0.039595976 0.011396449 0.092659555 0.89513975 0.26037973 0.6469999 -1.7109458 -0.09426186 -0.9282803 -1.6596012 -1.0311378 -0.70227075 1.397335 -0.5866789 0.895532 -1.563845 -0.2931592 1.0064797 0.13854581 -1.1272463 -0.86311483 -1.0790498 1.2299042 -1.0266851 1.9200264 0.32400525 0.5380736 1.8546741 0.42379585 -0.29856718 -1.9026656 -0.46470433 1.7433838 -2.1321917 2.3856688 0.21365677 1.0845219 1.1865355 2.0639908 -0.33271948 -2.4422085 0.31655917 2.3306384 0.65961593 0.394481 -1.6744173 1.7365028 3.4154074 -0.8947844 0.0009953976 -0.80350447 1.1772285 2.6372457 -2.2784374 -0.7137714 0.7374642 -2.4792764 0.9215925 1.452648 -0.22958279 -4.336982 0.018216908 -0.35848024 -0.88852936 1.2590967 0.41079447 0.4616461 -3.1026971 0.15809608 0.61360306 -1.9633089 -0.43792504 1.0987892 -2.2901125 1.8411369 1.3558412 -0.06300513 -0.15599844 -0.86335695 -1.207362 1.7488439 -0.43425894 1.0070956 -1.1940701 -0.054957263 0.6857758 0.40369722 0.092885464 1.9114207 -0.08045251 -0.14171812 -0.86739194 1.7384341 -1.0981257 -2.408867 1.8005676 -0.5762494 0.23536736 3.354663 0.73329437 -0.6816984 -0.92195463 -0.953434 -0.7043959 -0.33090553 -1.2222621 0.12706587 -0.60239613 1.370857 -2.449231 1.049146 0.5609255 -1.1842272 1.4806483 0.17474961 -0.54727983 1.854266 2.2044306 0.4408226 2.7578452 1.0966765 1.1064779 2.0532632 0.5624487 -0.113114364 2.1313856 -0.68462336 -0.24637341 0.98082685 -3.3004713 -1.7755154 -0.9743 -2.4979846 -0.61591005 1.5522856 -1.9988564 1.0531185 -1.7081866 -0.36095396 2.7951746 0.79119426 -1.0839124 0.3859542 0.38275874 -0.40927768 0.85478127 1.4473013 0.32471272 0.7996866 -1.7548212 -1.8011874 -0.17926149 -0.18954223 -0.92268306 1.7554779 0.5820123 -1.0273116 0.13757798 0.15748158 1.4455457 1.4041964 -0.36768663 -1.5351573 0.7440915 0.6617689 -1.8388017 0.28493208 -1.6090871 -0.4597993 -0.08452843 -2.2158635 0.9851524 -2.1176472 -0.18804634 -0.4579715 -0.1883617 0.055157274 1.0689403 0.14746107 -0.1525135 0.17423376 2.1521413 2.12286 -2.7012367 1.7759148 1.3569616 0.14155051 -0.84507954 -0.7567617 -1.687002 -1.4205475 2.098543 1.7356224 -2.2871895 0.28181556 0.2989537 0.76809347 -0.7878269 0.7974874 0.2507965 1.5325378 -1.1775573 0.09982867 -0.96295434 0.39195234 0.72160226 -0.1743715 0.3527106	Fomepizole is a member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4. It has a role as an antidote, a protective agent and an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor. It derives from a hydride of a 1H-pyrazole.
5961	-0.44760936 1.9440658 -1.831142 -2.4625056 -0.07247254 -4.222394 -0.71510565 2.520441 -1.6184462 1.1401 1.0416591 -5.006309 -0.20475948 -1.9798799 -2.0635283 -2.7649171 -0.36294752 -1.0224235 -4.9181423 1.7492054 -2.4999096 -2.8695636 -1.7044235 -2.8814483 -0.7120158 1.7449733 0.6808088 1.1251812 -1.8716922 -3.6867447 -0.419463 -1.3791573 1.3111305 3.6260586 1.7416363 1.403348 -2.050509 2.341685 1.2555295 3.9313526 -1.933429 0.3262927 -0.8140501 -1.0544019 -5.0135746 0.6452757 -1.3832393 1.7101008 -1.9101982 2.4043295 1.2514328 0.78127027 -0.026585065 1.9988811 1.3738786 0.3078677 0.75598013 -0.75493264 -0.44350982 -1.9901204 -0.23896793 -2.3280678 2.694634 2.6030443 -2.9553154 2.3234615 2.2741776 1.7173975 -0.31284136 1.2803591 1.6943032 2.6159062 -3.5518987 -0.4672397 -1.8020979 -0.9159256 -1.2358767 0.49916208 0.44503692 3.6242468 -2.822216 -2.3432176 -1.8307006 2.6636972 2.2751706 -1.4389125 -0.10917787 2.3086724 1.715859 0.24987032 -1.2651877 0.91329235 -0.71804535 2.0548375 -0.9741228 0.6235547 0.4528663 -1.2249265 -1.6721003 0.4792934 1.9186676 0.79433346 -1.9203634 -1.607166 -0.89667344 -0.9082003 -0.07352456 0.09812281 -0.52897495 1.0963976 -0.95406246 -0.8010753 -2.6888428 0.21727744 0.78274536 -0.83354867 2.4486873 1.5271528 1.3118161 2.8794332 0.69142246 0.1005936 -2.8227515 -0.28508633 -0.16160953 -1.7952026 3.5190523 3.656609 -0.3061653 -0.23845015 4.293909 0.14297175 -1.9861228 2.2520173 2.8385549 -0.5608112 -0.903038 0.9672091 6.1897993 -0.09003234 -0.52697825 -0.6187894 0.6152025 2.537364 4.451587 -4.1219273 -2.2580729 3.1308813 -2.724719 0.8716195 1.2183526 -0.17533237 -2.9088378 0.5509944 0.09651079 0.93643785 4.163574 2.6159298 3.027178 -1.1063603 -3.8619843 0.013894495 -0.5684105 -2.6623697 0.7686463 -3.171965 5.0274305 2.1818075 -1.9027686 0.074367605 -1.0321202 1.9391556 1.4196572 0.2400136 0.115753196 -1.4968798 5.403514 2.948995 -3.2516403 -4.9355917 2.331551 -1.6299424 -3.3878503 0.16628107 3.157898 2.0361 -1.8000114 -0.4889982 2.3664467 2.1255853 4.157634 3.4682915 1.1493304 -2.2126257 -2.3317707 1.1966391 1.5470635 1.9601493 1.1113782 -1.0493727 -3.6679897 -1.1030697 0.5294182 1.6422865 -0.24515176 -1.2550193 1.9107801 1.0261259 2.1470206 1.9735544 0.6654194 1.0899404 -0.15818384 -0.9359556 2.2914157 0.48164806 -2.6514595 -0.5584283 2.9831183 0.23216058 -0.6004708 1.3689624 -2.8449986 2.1679509 -5.520547 0.7318546 -2.4911637 0.120017424 -3.601671 2.4667616 -0.08831295 1.9383078 -3.558701 -1.818861 0.8684399 1.9780043 3.3544848 -0.8956067 -0.062842265 -1.1352384 0.6532837 0.894038 -0.59230983 0.36305678 -0.1625153 -2.6351497 0.0028838217 -0.28902188 -1.3099991 0.74775904 3.449067 0.46660182 -2.1071935 2.062864 -0.63465923 1.8637449 3.0543716 -2.8576488 0.49215457 -0.9773309 0.14557973 -3.4535608 0.1085531 -0.10687557 1.8331133 0.61763984 2.360552 1.2669008 2.6634257 -1.8011377 -2.5912485 0.6312821 2.3612254 1.9289944 2.0361557 0.6046098 -0.7403995 -0.5394363 -0.7098729 -1.3804035 -2.5813353 -0.9460509 0.5950249 -0.69702005 2.6756341 -1.474369 0.5528139 0.3555681 1.7592697 -1.1879992 4.722992 -1.5502715 1.817397 -1.134125 -0.6992894 -3.576651 1.5211322 0.6824884 2.1126783 2.634391	L-glutamine is an optically active form of glutamine having L-configuration. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamine and a L-alpha-amino acid. It is a conjugate base of a L-glutaminium. It is a conjugate acid of a L-glutaminate. It is an enantiomer of a D-glutamine. It is a tautomer of a L-glutamine zwitterion.
10255	0.10716532 2.2818675 -2.0906172 -1.4083862 -3.3898847 -3.7913926 -1.5721945 -0.13629253 -1.0601438 3.468982 -0.817297 -1.9916575 -0.5366049 1.2302998 -0.3427397 1.1231155 4.208355 -0.8758224 -3.028289 3.193292 -2.6106358 -4.0862656 -3.492196 -5.441986 -2.4686933 1.4189917 1.6310644 4.502533 -0.62659377 -1.0473871 -0.85916555 -0.033022374 1.262232 3.535125 3.6752274 1.2989997 -1.8178396 3.5715003 -0.12721919 2.5155046 -2.4189997 1.7793429 1.9023304 0.45925266 -1.1381874 -1.543282 -0.46269494 0.21409306 -0.9253852 3.7119668 2.6405375 -1.4201096 2.418036 2.4025643 3.4511416 1.9882433 0.015680272 2.155777 -0.66099215 -0.5624791 1.4223739 -2.124506 -0.29501462 5.5301666 -2.5771253 0.23370114 1.3018918 2.0388298 2.5970752 -1.4389303 1.1158144 5.355669 -4.710044 -1.946856 0.7851985 -3.7634513 -5.5395355 2.75714 2.4628887 2.2200837 -2.9808733 -3.5256164 -0.5510399 3.8060844 3.2891762 -2.868864 -0.31547093 0.77440035 3.8922794 -1.4502746 -0.69789356 1.7071029 0.518508 3.8669715 -2.4024346 0.7448542 -0.39076453 -1.8076948 -1.508391 -2.5632703 3.4713287 -4.0449324 -5.4703183 -2.509261 2.3260152 -0.047185615 -4.165055 -1.9998307 -0.7268527 4.303491 -0.5250419 -1.1785874 -2.7716053 0.24254432 1.7992316 -4.831508 1.0088286 2.4548633 2.467722 3.0513568 0.88089824 0.92648053 -2.4163132 -2.5464878 3.000569 -5.396278 6.1453924 2.9564161 -2.7259445 2.3707175 2.2854958 -0.10087455 -6.4676223 4.0661216 6.8501525 1.30072 1.1903306 1.46259 8.983968 3.6528997 -2.937225 -2.036011 0.23333953 4.8410406 4.393513 -6.5632024 -1.7572515 3.7492633 -3.9122353 2.6555743 -1.088074 0.55650437 -4.9534783 0.45468706 2.057847 -0.44237503 6.2831144 3.7771986 5.607783 -3.340852 -7.5361586 1.2636441 -2.0171645 -2.7540617 -2.4503093 -2.7463882 6.719312 3.751363 -4.0036936 0.5424055 -1.175234 1.7259704 2.966225 1.0039614 -0.15170723 -1.0791832 4.348994 6.3483706 -0.95935386 0.33889094 1.5743496 -0.41458297 -4.7759852 -0.2692708 4.486084 -1.6695172 -3.864889 -0.45606005 2.1573536 1.4912593 5.7689986 3.667321 2.620094 -1.4287343 -1.8824288 1.8846502 5.262351 1.6597786 2.054898 0.48127037 -2.1736155 -0.85326004 2.5543609 4.650525 -1.4391273 -0.89738524 2.2659783 0.43626475 0.37019184 2.869997 1.6692034 1.3642777 0.06097707 -3.2025738 4.7949076 1.3060699 -2.2117994 -4.312693 2.2062745 -0.49656522 1.2917958 1.4652075 -3.0219648 3.1411035 -5.6028824 -1.6612293 -2.036538 2.5163412 -2.9214883 1.7067617 0.2985185 0.46008113 -0.47889164 -2.3696964 1.3843067 2.367918 2.5630908 0.4968912 -2.8380003 -2.2352314 1.0129578 -0.6649583 -2.3671393 0.22063425 -0.879042 -2.8858047 0.0037943125 1.3594495 -1.6553538 -1.1629581 5.0924177 1.8778133 -3.5130732 1.5806836 0.82701963 1.4926633 4.8772736 -5.3880653 0.011997193 -0.6353711 -2.7217581 -3.0140936 -2.0773354 -1.2390575 -4.7208147 0.11742532 2.0050063 -1.0786085 3.290543 -1.4850255 -3.4853373 1.2769107 1.4998015 2.9715164 2.31461 -1.066011 -2.106696 -1.5172902 -2.2501826 -1.6014576 -5.858327 -0.05086264 0.28518572 -0.9375671 0.6028944 -4.6168065 -1.9645168 -0.359463 4.4135156 -0.39636332 4.320577 -4.072143 5.8048487 -0.44466805 -1.7820857 -5.7573204 1.7164952 -2.332454 3.439453 3.754775	Kainic acid is a dicarboxylic acid, a pyrrolidinecarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It has a role as an antinematodal drug and an excitatory amino acid agonist.
78968	0.25310665 1.4367675 -0.8814252 0.38446873 -0.9581887 -1.8215939 -2.3244643 -0.14237525 0.48959535 1.9724784 -0.041112818 0.2009621 0.25179487 1.8192021 2.6171222 -1.6982894 1.606121 -0.4390691 -3.3531563 1.6396946 -1.3596092 -2.5320196 -2.1422706 0.015962213 -1.6138724 0.52139616 -1.6889338 1.5615032 0.62183744 -2.1573324 -0.24894391 -0.62148815 1.2502334 1.5098333 1.8645146 -0.2746374 1.0792719 1.532492 1.3339459 -1.4033952 -0.5767828 0.81369376 2.3101945 -1.3958354 0.658614 -2.1562753 0.78425837 -1.7572023 -1.2871757 1.1850054 2.9319646 -1.3620533 2.7214196 0.37880233 0.62807417 1.4036413 -2.227267 -1.392709 -1.0774708 0.089864574 2.055665 -1.8656437 -1.0377328 1.6471715 -0.17449842 0.52881604 -0.0078986585 1.0737581 0.2765267 -0.20120901 -1.2013268 0.3737952 -0.60494477 0.27062 -0.080526926 0.07156892 -0.42003775 1.9542135 0.21886355 1.5031147 -0.22676581 -0.025186919 1.8062447 1.1369222 0.052475695 -1.6113923 0.9783212 -2.0576453 1.474096 -0.9131452 0.22593486 -0.8691326 0.16819176 -1.1297858 -0.3165005 -0.4808709 0.5642943 0.123371944 -0.61751926 -1.0776317 -0.9174309 -1.3938832 -0.78865355 -0.20751743 2.583123 1.1183906 1.9830556 -1.8922334 -0.1539911 0.10367192 -0.27418676 0.5122144 -0.27380264 -0.13954633 2.1957526 0.048818864 0.3779571 -0.3584442 2.213391 1.1743771 0.09015917 -0.5679543 -1.2942417 -0.12430531 1.3430114 -3.1176462 1.8118687 0.4397968 -0.66843295 0.8177651 0.8546767 0.61824095 -1.203698 1.7490841 2.6412542 0.94559574 0.51736164 -0.41776872 -0.32497615 1.7353675 0.96731055 0.91498667 0.051066868 0.79360497 2.1314518 -0.6472785 -0.42942393 0.75263286 -1.1784706 -0.6295555 1.3839793 -1.728471 -2.160263 1.0025798 -0.87611336 0.22324423 1.0275139 0.99385434 0.3698222 -1.6408877 -0.5240711 -0.149111 0.2849503 -0.181696 1.6969115 -0.33892342 3.2736454 1.7759523 -2.5420666 -0.6056289 0.32982385 0.46743035 0.90591186 0.42645705 0.48049664 -0.8618481 0.097888425 -0.53379637 -0.002355978 0.9387998 0.019630045 0.50008434 -1.8225229 -1.2599413 0.040935457 0.43036896 -3.290894 0.94458544 0.5165421 0.17640801 1.1825806 -0.93723714 -1.5304126 0.91775304 0.4617247 -0.9626073 2.1161883 -0.60998034 0.8126213 0.55130893 -0.26081684 -1.7089491 -0.5486735 2.1298778 0.13662918 -0.62506163 1.1862648 -1.3607628 1.1129452 1.3420912 -0.97835773 1.9221938 0.6487763 -1.6315544 0.8427906 0.5286724 -1.0135207 1.9995637 0.09179775 -0.96881646 1.2032367 -3.8567934 -0.17532642 -0.1258391 -0.7458147 -0.6142358 0.038050294 -0.37805024 2.2110825 -0.2095823 1.6918086 2.72365 2.7766373 0.07692622 0.00826464 -0.26379973 -0.47038868 0.7931807 -1.1307551 -1.7896909 -0.2495571 -1.9007348 -2.7193203 1.0707204 -1.0395732 -1.6160203 1.0957241 -1.4871545 -3.0489566 -2.594068 0.5618887 1.0018432 1.9384828 0.70623755 0.99496627 1.5140431 0.77987444 -1.5834174 -0.58086956 -1.429926 -2.0009024 0.8137598 -0.9954258 0.820994 -1.6213181 -1.7419715 -0.888354 -0.68336123 0.23914312 1.5479835 0.15585133 -0.67997825 0.16974044 1.3150104 2.8521595 -1.320511 1.9957001 2.4598334 0.039346755 -0.090632714 -1.1690097 -1.2714232 -0.46585566 3.1697664 1.2316855 -1.5831058 -1.6138431 -0.3584392 0.4294868 0.7881131 0.02636446 0.84377086 2.756185 -0.540228 0.6561756 -1.9137374 1.9422436 -0.6353059 -0.14174452 1.1160625	1,4-dioxine is an oxacycle that is 4H-pyran in which the methylene group at position 4 is replaced by an oxygen. Non-aromatic.
25074887	-4.0500455 21.42106 -1.9564965 -35.589855 4.618184 -40.388153 -20.719347 14.743822 -23.452873 9.715668 24.804293 -32.71834 4.703235 -2.58101 0.8917022 -16.783197 2.027412 -1.7186298 -34.01688 17.291965 -31.579647 -13.416228 -11.878772 -31.357302 -6.8413596 4.943704 14.57579 26.175568 -18.640196 -27.12988 0.24199004 -14.31813 3.8735867 21.147985 6.6837053 15.512278 2.542946 12.074525 3.5964155 27.319225 -14.365634 -0.13409519 0.38218948 -7.1488676 -34.64413 -11.35356 12.859739 -0.28237858 -12.478117 24.840824 26.309782 10.482551 5.8056726 16.330185 13.087476 -4.1550865 6.8809958 -2.2112823 -13.306006 -5.8427963 -2.1051254 -9.755601 20.068096 11.45825 -20.19091 18.61637 14.181909 8.893044 -2.3231997 8.555929 1.7294655 23.222889 -26.911346 3.1898937 -16.852222 -1.6471243 -19.53765 3.8592422 14.307942 34.165775 -24.639004 -20.187077 -11.768038 18.982767 15.278793 -14.825233 6.6730833 10.756318 31.324684 -2.6207955 -4.754767 -8.975195 -10.083782 17.013466 -3.0137584 4.348786 -1.1688219 -2.3500798 -27.557755 8.803529 5.1403112 2.2184446 -23.978884 -18.517527 11.260877 -10.610761 -7.3080297 -9.194639 -1.0862939 25.428253 -25.854092 -21.851254 -24.225197 5.2486134 20.305529 -16.611786 15.808634 18.712029 8.979663 26.316439 9.985841 -6.7732363 -21.399117 -2.0278606 27.719553 -34.016514 38.264748 44.599724 4.032354 10.989472 42.700695 4.9587674 -33.02365 29.602192 26.617601 -4.838394 -13.747393 -13.229734 37.16637 5.6916113 -4.6064067 -13.847498 10.724111 25.080755 41.34846 -42.371372 -5.9871473 20.443783 -35.300068 0.8456376 24.168417 -9.709462 -25.29215 9.55333 -7.5795274 -4.015048 23.841305 10.599768 22.281181 -22.901402 -31.54469 -3.7590365 -19.814009 -26.799164 17.47361 -27.4797 53.21164 15.402772 -19.381111 -7.1800714 -14.947809 13.190901 18.349037 2.1015117 4.719159 -22.216272 39.681904 28.714315 -46.832764 -42.60852 33.225197 -5.354747 -22.255056 10.372971 26.038647 10.960119 -18.655994 8.505533 7.6569843 21.211866 42.334057 16.686708 6.2051716 -18.517338 -21.316172 0.82767105 14.655796 8.739651 5.8243413 -6.7980666 -9.640902 -35.94488 7.670075 20.826073 -1.5644116 -4.2234693 18.859089 12.648512 25.201033 22.218328 2.2546344 12.229564 7.709235 -2.698852 14.252321 17.874447 -28.22505 2.9915888 7.2842298 -1.3908434 11.443157 -11.526823 -26.33417 1.0667237 -36.688976 7.5099144 4.222122 -2.6106849 -21.875313 12.272236 -0.6381842 17.461422 -22.400286 -12.4247 6.691615 14.787111 11.060657 1.23133 1.0646122 5.6860657 15.630922 -4.923064 -8.363701 -4.590498 4.2582984 -17.037304 6.676832 -1.4045886 -22.15468 15.540918 28.334307 20.677822 6.2404757 12.000403 -19.652958 5.907468 30.20683 -17.077187 8.947258 -15.324928 3.8931892 -21.097406 -14.795649 6.386509 -5.767135 -0.3123542 2.7723622 20.197678 23.978916 -1.4043775 -6.128404 -3.5197237 9.463428 27.863537 40.158535 -18.44303 2.8869648 14.99422 -10.768506 -1.4040816 -28.147945 -14.182606 -11.328397 21.342428 27.925035 -5.3782873 10.391492 0.75563014 16.436647 -10.438466 34.60153 -1.5516436 24.266848 -15.209843 -2.0097854 -25.295073 8.655037 1.6905122 14.125394 15.531067	Cetrorelix is a synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as a GnRH antagonist and an antineoplastic agent.
91474	4.7509975 5.928629 -4.078973 -3.4700217 -4.8391376 -7.763089 -5.582994 -0.16550343 0.61440045 9.483314 6.5923576 -10.512139 -1.8584306 11.820305 2.239817 0.72991014 7.9947815 -3.5398643 -10.538693 6.106213 -9.4879265 -9.26773 -9.203073 -2.8211088 -9.4636545 3.0173943 1.0839685 17.518919 -1.8850919 -7.294115 1.4560564 1.3214349 -3.005032 7.410151 12.151481 1.896952 -3.3360982 4.646202 -7.368607 2.0796568 -4.3830395 0.12709278 10.120963 -1.6169999 -4.01533 -4.476327 3.5067155 -1.467922 -1.1293154 7.0890064 6.183494 -3.177992 6.071776 -0.6469378 3.0862083 4.5948706 2.0553467 4.6663985 -1.2449101 -1.6314561 4.6521263 -9.527172 -2.3918903 11.293145 -3.2415953 -1.4673698 3.9264536 6.135989 1.7212127 -4.6818686 -4.7726965 3.5775218 -7.977383 -0.34215528 3.9499657 -5.9833317 -3.575624 10.999829 4.786669 5.5119705 -3.6544018 -0.5661397 -1.0790347 9.111518 3.194898 -7.7039523 6.244764 -4.281986 15.26111 -6.8491087 3.2708526 -1.4631083 -2.2321615 0.9571798 -3.4620783 6.791717 -2.0807607 2.4860437 -4.255576 -0.6345393 0.3558905 -8.183142 -9.673455 0.678226 5.8085265 4.205985 -7.9120746 -6.1608005 -6.149601 8.907736 -10.225432 1.274593 1.9013276 -0.80335593 5.9175406 -5.846152 -0.8995235 0.29226446 6.318067 9.215662 5.064761 4.178928 -4.5376134 -1.4708982 6.604982 -12.053431 11.218007 7.2805395 -5.4966097 7.523834 8.434308 0.7640513 -9.754298 1.0623896 8.001182 1.3826791 5.7213187 5.2899337 9.998239 6.836494 -7.841739 0.7312604 -0.21531925 6.1298857 1.8790867 -6.6821136 -6.4511 4.9768686 -5.7286577 -0.19466847 -3.179465 -4.3127904 -9.5132675 4.2899857 4.124196 -4.031348 5.9421706 4.865569 7.1078005 -3.5987601 -6.584839 3.593556 -7.0638733 -6.1113925 -10.122467 -2.776183 8.757493 2.46134 -5.5546956 -2.9621382 -2.1661026 6.2335525 0.60046315 2.5542138 -3.043975 -5.38428 1.2296456 10.519376 -5.59721 -0.92179406 -1.3992925 6.649587 -7.872757 -0.8127967 6.033255 1.008733 -2.667234 1.7121946 4.256632 6.403448 7.528617 8.951953 4.848321 -7.36432 2.0543344 2.0553565 7.5098495 1.8035945 2.9824166 3.940323 3.093006 -0.9030629 6.403208 7.6871796 4.7394667 5.237955 3.713029 -1.9188288 2.7400174 5.052574 0.3045622 -1.8973377 -4.6637487 -6.648724 1.0021254 3.2079651 0.3608657 -3.2199097 -0.70385504 -0.4249161 4.008631 -6.755885 -4.1487713 0.7655816 -3.1932046 -7.254148 -4.035969 0.9274186 -2.4675853 6.599084 1.0253435 0.31868994 3.8910437 -2.7729373 3.6330774 2.5808065 5.463068 -0.053796224 -0.26345694 -8.733558 -7.906316 -1.1721594 -3.0518377 1.753522 -4.162962 0.10762651 -1.0246515 4.182853 -3.446221 -5.548059 5.059186 1.4424783 -3.1500044 4.7032785 -0.6940181 6.3141184 6.645345 -3.2439537 -0.114458285 3.5223794 -5.1891546 1.231615 -5.6402636 1.2916069 -4.4533176 -1.9197899 2.947864 -2.9129143 5.550666 -0.7988295 -1.9479961 -4.029605 -5.0262613 7.108688 9.120506 -0.9904497 -0.3435043 -0.7963766 0.015902575 -8.898191 -11.530437 -3.0289476 0.17279835 2.3602371 3.4942968 -6.997943 -11.612544 -1.0829693 10.594388 4.6789265 2.7987952 0.25930482 12.948763 -1.8441148 -4.613402 -12.804292 2.15662 -2.8176715 0.8010609 5.7010837	7-ketocholesterol is a cholestanoid that consists of cholesterol bearing an oxo substituent at position 7. It has a role as a neuroprotective agent. It is a 3beta-sterol, a cholestanoid, a 7-oxo steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
132472336	6.6931443 12.682944 1.4470938 -7.6309667 -4.509165 -8.271796 -9.111168 2.6995175 -11.87993 8.70466 14.278622 -6.3649235 5.6900673 5.2582464 3.3260643 -5.6413684 6.8458123 5.772942 -16.486355 5.5122275 -3.4903631 -5.2500973 -1.6545162 -9.206372 -8.469666 5.6417723 7.061921 13.872226 -5.615955 -7.906783 -0.84872437 -6.091616 -5.284285 5.726182 16.882553 8.549733 1.4545618 5.6700187 -0.71841335 5.2287006 2.1183622 -7.385271 -0.4828707 0.32130727 -8.17927 5.184042 -0.8473566 1.0344292 -4.178054 1.6264756 9.479916 6.553961 6.2911186 6.0891514 0.7334634 -4.39149 -2.817367 1.8291098 1.9981868 -6.1225247 1.2891029 -8.351425 -1.8125436 9.735703 2.8439913 0.6845724 4.5923443 -0.07835538 5.7143264 -11.971552 8.103329 0.15256086 -6.633797 -0.366013 -2.7516298 3.7442503 -6.749031 8.241335 4.004203 4.5499277 -4.0700293 1.0737134 3.0723236 11.469334 1.8336225 -2.3289158 -4.679247 -1.88868 10.437361 -6.6405125 3.5925453 2.1719913 7.8596096 -2.662081 -2.6497464 2.7655337 -2.1140256 1.1737502 -1.7631106 2.552605 6.157767 -1.1357646 -6.3880076 -3.4405434 -5.8180103 6.2178373 -3.9175434 2.4496613 4.4484468 5.6218247 -6.4384756 -1.8759975 -13.4643345 -6.4559426 -0.921039 1.3278413 -10.009222 8.424741 6.274639 10.647361 14.628335 -1.5106096 5.200271 3.1045182 9.987911 -19.097492 10.625164 13.607188 -6.372198 8.389239 10.107451 -5.941189 -4.840729 1.5139225 8.586068 -7.3505588 2.6420488 -0.9161596 13.189262 3.585759 -0.91525066 0.6558996 4.545717 6.6657286 8.826865 -15.962467 -3.6714463 8.1738615 -6.7836094 -3.0084038 -3.0605452 -3.4734952 -11.960429 3.7315502 0.43052113 -2.344663 -2.2041457 9.683312 13.758739 -2.83445 -10.770414 9.905426 1.7650105 -5.797838 9.996697 0.5920763 2.5221064 10.143026 -2.3828077 5.106098 -2.7857723 11.409461 -1.664513 3.4649518 -3.0685925 3.999685 12.984925 3.731179 -4.304685 -5.501598 2.6804624 2.8508248 -9.558057 -1.1275752 6.4793487 2.752312 -6.6208725 -2.4205241 3.6016254 7.346648 4.0954313 12.449518 2.2237568 -4.430344 5.0329742 7.680706 9.083365 2.3207426 6.6804276 2.0265021 3.5706398 3.2759905 1.2584316 -1.6704738 3.9729643 -4.2674527 1.4214092 -7.7664003 6.485892 -4.0346193 -0.9011596 3.6047118 8.61536 -7.998374 5.202036 -4.329414 2.023272 -8.496705 5.3355675 -3.7040234 -2.1785538 9.116876 -4.605011 3.9738412 -15.405655 4.7471037 -8.724464 -0.34892428 -4.2791047 6.4813733 4.9669075 2.5898175 2.0173266 -4.9064436 5.6064196 -4.1544657 6.4820604 -6.1445227 -8.168521 -11.017656 -4.610064 -2.2111776 1.8803558 -6.2316785 1.4404248 7.2067823 -5.7052693 0.6213617 -5.298233 10.951006 9.4862995 3.6642802 0.16525212 3.5819645 3.8199952 -7.2541504 11.668229 0.24634993 -9.906325 -6.037422 6.9931507 -5.7409725 -4.8526816 -4.9523396 1.2924479 5.4171367 11.2677555 -2.3712897 9.122238 -2.5520885 -4.3944345 -2.4198978 -0.080104016 2.3970947 -0.3523449 12.95625 1.5458466 4.6228213 6.7693553 -5.2573304 -8.949352 8.946955 -4.4901915 4.6756926 8.913811 7.625162 -0.10923487 -2.830505 8.614528 8.373074 6.023552 3.2047193 4.582733 -2.7291365 1.1897098 -0.5790564 -0.07675814 3.2857811 2.638486 0.9966979	Resolvin D5(1-) is a dihydroxydocosahexaenoate that is the conjugate base of resolvin D5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a resolvin D5.
86289598	4.220085 7.340643 -4.633212 -0.92369634 -5.668497 -5.3517942 -5.3534193 -0.6501249 0.39122966 7.8291593 8.2396 -5.6864295 0.30015677 12.004442 1.5438325 -0.011875778 11.330891 -0.89634335 -9.676578 6.699244 -5.7993975 -9.000847 -8.544203 0.010515794 -8.30479 0.55045515 -0.514056 14.223121 -0.110739976 -5.5408483 -0.81680405 0.9079284 0.08616218 6.0159974 9.409204 2.30279 -0.449987 3.5180008 -3.3803105 1.3419461 -4.820625 2.3285427 10.441821 -2.0754719 -1.5015283 -2.9729502 4.144775 -4.1203165 -4.086569 3.1218936 7.1623745 -3.8629427 4.534125 0.2726922 2.2295327 7.33451 -0.53934205 3.1477485 -1.71911 0.82680285 4.609704 -3.5245683 -5.056465 7.692399 -4.60083 0.26075912 3.3961315 6.346347 3.1169796 -3.9782329 -2.7868874 3.126288 -4.2051454 -1.1399672 5.1838474 -5.4095764 -3.0155196 9.525739 5.112498 5.9839926 -3.466905 -4.0656953 -0.22050947 7.655402 2.250709 -6.7456975 2.7807658 -4.3888397 12.273304 -6.1986547 3.211395 -0.89211226 -3.1390386 3.3090293 -5.096807 5.815553 -0.26598206 -0.43997 -4.4712 -2.5280356 0.06666209 -10.660814 -9.012132 -1.5817068 5.6626887 2.3991163 -6.152507 -9.097101 -5.329582 7.683832 -9.461263 1.1712555 2.8807964 0.002950415 5.6003017 -3.8951433 -1.1413898 -1.5566242 4.9159584 6.2559886 2.184495 2.1166906 -4.1524525 -4.363412 8.114963 -10.514349 10.111511 4.3710656 -3.0411353 8.268935 4.877175 1.7129698 -9.125928 0.9555974 8.419819 4.1227875 6.274642 3.3916516 7.8278184 8.674423 -3.6734111 0.8166209 -0.73759437 6.315152 0.06771656 -3.8227324 -6.126913 4.567505 -3.2081487 -1.5826563 -2.6833909 -2.5170953 -7.2564483 0.61441654 3.8145766 -2.5664732 5.7560086 2.1626167 4.0418196 -4.286098 -5.2685375 4.528746 -6.8738337 -3.3609283 -9.190699 -3.9036834 6.7547836 1.3313667 -5.2866397 -3.4738877 -1.7948658 3.0731723 2.2771783 0.91620755 -1.7581897 -3.8084052 -0.41019714 6.042247 -0.8389996 4.418038 -1.1703295 5.403212 -8.809471 -1.0854783 4.928981 -0.64956117 -5.2362123 2.555079 1.4438868 1.6302006 8.777766 6.1029153 7.639745 -6.5597844 0.8666414 1.4742173 8.375058 -0.28461444 0.7608665 2.1366274 1.7317276 -2.1823795 5.451535 6.213589 5.0324697 7.2424583 3.3639915 -0.62395275 2.6335301 6.0838304 0.07743673 1.0587726 -1.4605007 -4.988867 4.802693 0.59327555 0.33541337 -4.649187 -2.0070312 2.2876801 5.0384088 -4.897131 -4.186343 0.54156953 0.32782882 -5.5734076 -0.08934583 -0.57856333 -1.1401829 1.8871479 -0.49288222 -0.30068204 5.0149317 -3.0779493 2.2638927 3.5851746 2.4381483 -0.9355314 0.018020362 -7.8434205 -5.7348204 -2.9567041 -5.6346946 2.3047602 -6.355689 -3.6120703 0.9680809 5.8917603 -2.490088 -4.385639 3.5738273 0.95027864 -1.6310447 1.9320917 -1.328084 5.9853973 6.7005143 -2.5449057 3.1175303 0.67124 -6.5050015 -0.1785209 -5.703373 0.24209377 -7.4492507 -4.4129395 2.504544 -2.0232558 4.178371 -1.0924176 -1.9035151 -0.19243692 -2.8648202 8.338496 6.2123866 -2.1132333 -0.93009907 -0.6063835 -2.1183026 -7.9481254 -11.851997 -3.9736276 -0.88194656 2.6671715 0.750619 -6.7413373 -9.611735 -0.22452095 8.019436 3.383925 0.86469424 -2.029277 10.679815 1.8612013 -2.4953995 -7.7446566 3.4410214 -3.164472 0.03189373 5.2966022	11,21-dioxoprogesterone is a C21-steroid that is progesterone carrying two additional oxo substituents at positions 11 and 21 It is a 21-oxo steroid, an 11-oxo steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid and a steroid aldehyde. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.
6436079	6.9297204 5.7283363 -0.019598879 -5.4842525 -6.2272906 -3.6014698 -8.094655 0.7398815 -6.3321137 7.8216033 14.943948 -6.6610456 6.7175946 9.225052 4.575177 -5.6075897 9.759081 -0.34453446 -9.517561 3.0484798 -0.4927774 -6.3051624 -4.16253 -4.9869013 -7.990069 0.9044571 6.5165687 16.015165 -2.48987 -8.531614 -1.0700239 1.5004735 -2.2575126 4.228641 12.807019 4.47444 3.9642274 -0.20692106 1.288551 1.1848743 1.155604 0.08196758 5.301105 -4.7332325 -0.16529033 3.9395533 0.90186936 -3.3714812 -0.7184834 -1.9586505 7.529239 -0.69918555 -0.23364756 2.2041728 -0.3595227 3.067525 -3.4981697 2.9023438 0.68872136 -1.5915964 5.2542825 -0.76805854 -2.9867122 7.085721 -2.684827 2.815539 2.2431724 3.4135187 4.111651 -7.815934 5.7095304 -0.09051345 -9.486204 -2.7200673 -1.8983313 -2.578774 -6.6829023 8.5751 6.2684007 6.0826273 -3.7599823 -1.5369815 -0.32861996 9.119415 0.79971 -2.3459258 -5.50433 -6.0535583 8.500389 -3.9419112 0.60745853 -0.47954062 3.6092815 2.9274049 -1.4277539 3.1086235 0.29943413 -0.01455147 -4.572694 0.2176228 4.3213444 -8.617798 -4.808586 -0.6133113 -0.816201 4.656223 -3.0908027 -4.032815 2.0329645 2.8625674 -3.6293 3.6097147 -8.1648 -7.326867 2.007795 -4.781623 -3.2752101 4.398245 3.994354 9.861421 5.273144 -0.55650556 7.2626925 -0.68790483 6.1563344 -11.534432 8.052586 3.2528589 -2.0727499 6.259691 1.2288951 -1.2289746 -10.0044155 2.8408709 5.4962683 -0.2384628 0.21752077 -1.5180858 11.381494 9.356235 -1.1631866 0.472536 0.61615336 4.8267407 3.4956553 -14.189271 -7.260407 5.542176 -2.8068974 -4.2573075 -6.2505155 -1.3952799 -8.507909 3.7152686 5.80925 -5.3800006 -2.4638767 5.1547265 8.076037 -5.523511 -5.048905 6.871383 -0.2735686 -4.4468803 0.83205724 2.1028051 2.1196988 8.461298 -4.2089524 -1.6908271 -0.19222446 9.70655 -1.3230752 4.275023 -4.440726 0.16047518 2.9556212 4.4200845 -1.3601589 0.055609208 1.5955976 -0.48972955 -8.153827 -1.5500257 0.27461845 -1.0396651 -8.76444 2.3764465 -2.9100022 -0.09057541 5.3347063 6.2678 5.63113 -4.1684604 5.6425447 4.1400294 8.419787 -5.234166 4.750285 3.9419663 4.565029 2.2549412 1.463296 3.9928546 -1.8782039 -0.15834914 4.0391836 -4.6300144 5.5125027 -1.3473413 -0.90420103 3.5742316 3.8700109 -2.6805863 5.2279825 -3.41103 2.728238 -4.956215 0.76190853 2.1257658 3.5442703 3.4758945 -6.6131897 0.008441582 -3.2161903 2.463899 0.11679447 0.2764409 1.1318624 4.3921747 -0.38039094 3.6651528 2.2159073 -5.052537 1.4183403 -2.984971 -2.0028803 -5.4306426 -3.791477 -9.002597 -4.23742 0.047748223 -2.4902556 -2.0939748 -3.4867685 4.106494 -1.9522809 3.692788 -4.170979 3.1405692 1.3255628 3.1435099 1.3274199 0.5193789 -0.018465592 -1.0978756 5.292677 -0.22291382 -0.42290294 -4.4728875 -2.4651294 -2.7027016 -7.1342754 -1.1000261 -6.1575 4.1706214 6.236612 1.8436816 4.4436193 -1.0202975 -2.074394 -3.4841511 0.5173878 6.2417307 -3.8812113 1.0982115 -0.088840336 6.6237535 1.2549665 -2.7501955 -11.428778 6.9955435 -3.2382119 0.5866006 1.0060091 0.53108704 -3.0199165 1.1061429 5.0871525 6.9797606 2.826301 2.5805705 2.5811415 2.4814541 -3.5261128 -4.503401 -0.42152998 2.1310306 1.4223346 3.0598238	13-cis-retinal is a retinal in which the double bond alpha- to the aldehyde group has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It has a role as a human metabolite.
22824517	-2.1544015 3.35937 -3.9515884 -0.9207476 -5.282528 -5.5844254 -2.4201884 -0.11778211 0.30264354 2.6824434 2.5450366 -4.0761323 0.72792584 2.1301057 0.03793028 -1.6227422 2.4410796 -1.0198877 -7.4724636 5.3693943 -2.995323 -4.825902 -4.8082523 -5.611949 -2.9755278 -0.41278005 3.0043318 6.427467 -3.1020777 -5.7480965 0.029079624 -3.6020007 1.157869 6.6153073 5.6002545 4.020432 -0.4227061 0.78607935 0.06549013 2.7733316 -1.1547558 3.1511927 1.3979495 -0.12475872 -3.3511615 -1.471004 3.4690635 -1.392751 -2.3099077 2.2276223 7.175969 -1.1361233 2.4889817 3.8010175 2.4636464 0.0012814254 -0.061611347 0.107892595 -0.38895467 -2.2770274 0.7885797 -3.8663442 -0.47158775 6.035301 -4.726212 2.3140895 3.5400643 3.2748916 -1.2941959 0.76962334 1.8585902 4.5019145 -5.6360793 -2.7187514 -2.1668599 -1.8967105 -7.1136994 3.9384325 4.2957125 5.986118 -3.9494534 -2.4355037 0.28456238 5.6391306 2.07927 -3.7506351 0.083029926 0.34659111 7.8766475 -4.1068377 -3.4160295 -0.830265 0.99363923 4.310257 -3.9336858 2.5297196 1.6516463 -1.2735155 -3.2678127 0.030109227 3.1491396 -3.2901337 -5.6751695 -1.1687849 3.314514 -1.4540262 -2.1808782 -0.8547526 -3.5896468 4.6606593 -0.114051946 -2.2931263 -5.308704 -2.184901 3.0436275 -2.5327528 0.47886583 3.6845236 3.8545358 4.9700546 -0.324794 -0.78726983 -1.739804 -1.0155418 3.5299757 -5.0842795 9.758495 5.1117654 -2.5070083 3.5276158 5.784585 1.2927322 -8.531951 5.3187394 8.055978 -0.86802405 1.2502003 1.0050256 8.428136 5.9083805 -0.8277124 -1.213518 -1.4549563 3.839136 7.4520316 -6.0152516 -3.835994 6.4632077 -2.1981468 -0.48847735 1.2655864 -1.6283786 -8.193205 2.8393023 1.4688599 -2.1396294 4.7044134 2.8218074 3.8013787 -4.612483 -8.090328 0.85795707 -5.082749 -1.3297219 0.8445424 -6.000194 10.155461 5.4658775 -5.424413 -0.90439165 -1.0718229 2.1242762 5.6951346 1.1027344 -1.0828502 -1.2685164 6.017458 7.8491297 -1.8627478 0.07861145 1.5877075 -0.9609057 -4.436038 -0.76893777 1.4580278 -2.025312 -4.068467 2.6248977 0.8439499 1.9272605 5.2511806 3.0281425 3.0444224 -1.8459469 -0.38740283 2.5242264 3.6064582 0.27164465 3.0336657 0.97446585 -0.27051526 -3.564364 0.8790407 4.959699 -0.08909629 0.8090935 3.5982146 -4.4345417 2.8147566 1.1032646 3.539872 0.5222362 2.3918238 1.1948315 3.808087 3.2588356 -2.385045 -0.677018 1.4776778 0.30593613 1.8631171 -0.88006055 -2.9839773 1.4517467 -8.412644 -0.36109456 -0.09027205 -0.08562255 -3.52181 1.6903446 2.686442 4.08265 -0.73320884 -1.7935095 1.4696187 -0.07174829 0.30253989 -0.25243053 -1.8493879 -1.92839 -0.6792012 -3.3748314 -1.6801944 -1.6285647 0.41345894 -2.3634458 2.0894496 0.32647076 -3.324292 -0.830212 5.9170113 3.1566606 0.7233128 1.5618384 -1.755579 0.62252164 4.752827 -3.5477624 0.3412508 -1.3411636 -0.6162629 -3.6048336 -5.749668 -1.8909138 -4.315108 0.16550289 3.55574 1.7769887 4.7204127 -0.007081515 0.4524539 -1.6672252 1.0371646 6.6713657 3.8700957 -0.9429664 0.940237 0.68858665 -2.2024512 -3.4593594 -6.499748 1.4450288 -1.2526149 3.3092456 4.2438035 -2.5260758 -2.3598695 2.847041 3.8748217 2.0944233 4.6117 -2.6267266 6.137327 -3.098058 0.34375018 -6.804367 1.124663 0.062273346 2.1722782 3.357076	Carbapenem MM22383 is a carbapenemcarboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position. It has a role as an antibacterial drug and a drug allergen. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.
128812	2.541743 12.96568 4.062491 -5.8674374 1.5809479 -17.00419 -1.743391 4.991809 2.5438395 4.69896 6.2821174 -9.430222 -3.10136 2.2080393 0.11835681 -3.5136065 4.2166524 1.2670476 -21.804552 6.566215 -8.896099 -10.766565 -3.7225227 -11.726143 -8.563834 6.0190854 1.3639154 10.563289 -4.620406 -9.037272 0.9072406 -4.649813 -0.575234 10.433891 16.027739 4.4957814 -4.1953835 15.715676 0.36663914 5.904052 -9.625423 -3.8835266 -3.3914666 -5.9836693 -12.914227 0.5260314 -1.195132 6.5694532 -1.7153611 15.17729 12.5950985 2.3112466 9.358961 5.1338816 13.448611 -5.545515 -0.024177283 2.3986313 -4.5593953 -4.6314874 1.3115863 -13.786983 4.0810037 15.254201 -0.17150128 1.7671778 2.6879566 0.41472363 5.1034937 -3.6319706 0.50625026 3.4386446 -12.174483 7.6939807 -1.7305737 -1.8358755 -11.702527 11.769827 1.5910802 4.0809436 -8.825094 -6.693639 -2.966572 7.0906487 3.1594791 -0.8103781 9.547683 5.8715057 14.992607 -7.9676313 1.8178425 2.873562 4.6330256 1.1357418 -0.9601198 -1.1095685 10.376905 -0.19003826 7.2406416 2.5887372 10.435867 4.221251 -11.638376 -1.9616333 -4.1994205 3.719578 1.8854419 0.5638208 2.796469 11.024482 -8.436281 4.059076 -5.8858714 -1.6812414 7.9914956 -3.023679 -4.001745 5.826857 10.889129 9.352585 14.54905 2.729995 -13.602317 -3.2165399 5.979056 -21.388979 16.293455 15.194987 -4.2844543 12.449801 10.216519 -1.4813142 -10.793599 12.149374 19.907297 0.6410338 6.9194493 1.2567629 20.336655 8.980785 -8.401587 0.37006757 -0.01686737 5.130787 21.514786 -16.895554 -7.1692724 17.658081 -13.799519 3.7912612 9.453703 3.2335 -13.7084055 3.3592863 -4.287042 6.270522 17.060125 15.33325 23.511286 -5.787365 -19.12724 2.9748592 -11.074174 -6.6398425 8.431637 -2.954923 22.332102 10.687998 -12.191827 5.800768 10.569385 15.196214 2.8819952 0.9484787 -3.3536892 -0.2186125 19.050684 10.7868595 -9.988001 -9.910865 -3.5691247 1.1748497 -9.948979 2.0621095 7.4247146 1.4391603 1.530819 -2.3888664 4.830508 5.2956076 5.9649034 16.31142 1.9300532 0.9915864 -0.27320215 3.777864 4.4692707 6.9811306 1.8380946 1.5340158 -7.142117 -2.088032 6.970352 10.6949005 4.770647 -2.84207 0.29993 1.8742365 2.3004127 8.798104 -2.3506782 -1.4944091 0.29746017 -7.239424 -2.5773306 4.260464 -7.2645063 -0.5357829 13.714761 -4.9782066 -5.029278 2.807558 -6.0335417 10.218998 -17.257797 -4.0218287 -9.020715 2.827617 -2.9994063 4.9302626 3.8982127 4.865738 -4.88491 -4.7080784 0.02511812 1.8663185 18.095585 -1.1043239 -10.042823 -2.5189857 -2.1813242 -1.498322 2.0758913 -3.0135686 8.66683 1.348591 1.1517177 -4.767103 -3.093081 4.100885 7.2445645 0.5860737 -4.3723783 2.9532669 5.9795547 3.140166 4.7316823 -14.234426 -7.538873 0.04671596 -0.8451535 -7.324172 1.1366922 -4.454765 8.550884 -1.4686968 3.5863855 -3.2414672 10.173635 -4.846836 -3.5898871 -1.3021957 3.8130124 0.57222927 10.933156 18.185272 -5.1714983 -10.830864 9.252048 0.5674566 -1.1970636 -3.863277 -3.5698314 -2.113525 12.607402 -1.0152084 0.6206578 -7.6746597 9.431003 4.1936665 9.835117 -1.9673257 15.721675 -3.0620463 5.265556 -14.434368 1.4059135 -1.934202 8.24424 7.2552714	1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
136163229	-1.7017636 10.910933 -0.900546 -5.96697 0.6881289 -10.327085 -6.7710085 5.385588 -1.614004 2.3765564 8.558624 -10.49139 2.6131167 9.767796 4.2690787 -2.5786552 -1.5209343 -0.9205807 -16.63087 7.0846457 -10.697665 -3.0319402 -5.867134 -7.730596 -7.2281604 -1.0229678 -3.3199801 11.71099 -1.9902587 -9.477223 1.780384 -1.9163004 0.7883698 5.911101 9.170597 4.8151903 2.4393675 4.9242516 1.3838181 -1.5260707 -3.4827225 1.157052 -3.4145918 -7.64232 -9.366143 -3.8975704 7.864494 -2.859756 0.89200896 3.6492145 11.973411 -2.1773648 3.814146 3.3806672 2.522811 -5.121836 1.1987373 -6.0517654 -7.239171 -4.890109 -4.0469155 -3.8715723 4.4498205 8.6727705 -5.066047 5.3292127 0.008398056 1.2837486 -0.037627824 3.1023245 -2.3779771 6.659223 -10.511328 -0.10579595 -5.2800856 1.9522403 -10.251086 8.307852 4.2893596 11.676285 -0.8787748 -1.3570399 0.8814097 4.715197 -3.5287626 -2.8489873 5.0645804 -0.40469062 12.492997 -4.6878076 -5.658761 -8.300688 1.7541713 0.7482231 -1.4847232 4.1081476 3.3457642 -1.680046 -4.013381 0.045937702 0.7664886 -1.4359021 -6.000165 -1.5258639 0.31796688 -2.530372 3.0168047 -5.434908 -1.088209 7.5517592 -4.5198245 -8.070398 -9.232724 -3.126854 7.1092052 -1.0289127 4.4275165 3.3745348 4.424905 7.6134114 5.7645187 -1.8113896 -10.576688 1.4522295 7.7278337 -11.989545 16.778332 9.2862625 0.7664668 4.505167 11.047576 -0.6933438 -12.862915 7.186861 11.559843 2.6175265 -1.675008 -4.2626023 9.845104 7.4002423 -2.0850074 0.6018812 -0.9290828 5.577126 12.601928 -11.87149 -2.6088943 8.2311 -10.144985 1.7171209 9.700601 -3.0259912 -18.708517 2.9260929 -1.0002844 -0.69505835 7.1338234 5.0358443 7.4516444 -11.134635 -1.8624355 0.17985018 -8.830216 -6.2113724 3.2170622 -8.616593 16.368979 7.007526 -3.9974215 -0.30233207 0.5122885 1.0744646 6.6392956 -0.684691 3.0121372 -6.2735624 6.836006 0.9446349 -5.878989 -5.648957 5.964183 -0.7646076 -2.9559183 -2.941745 9.23968 0.5749991 -7.1562853 5.157736 -1.44171 0.4218694 14.173146 5.6383047 -0.26781812 -6.006367 -3.1298447 -4.845336 2.2248304 -1.4132376 -0.781765 -1.7896718 1.3304493 -7.281114 6.432996 7.3687267 2.1444454 3.4624527 3.413051 -4.3222837 9.174985 5.916818 -2.0446334 4.3192472 1.670793 5.360184 2.4905558 6.7053347 -1.8210455 8.614386 3.5186882 -0.26561323 1.9624907 -12.681452 -7.176044 -0.9502248 -11.965089 -0.7205902 2.2075186 -3.333885 0.47131974 -2.050269 3.0822961 12.05236 -1.9563235 -4.4275208 2.0272093 -0.2220815 3.0029914 -1.0904878 -0.23582308 -0.2348565 1.04842 -3.9221995 -1.8748616 -1.0989996 2.2182922 -2.3522959 1.5379328 -2.694626 -4.4791617 -0.22349012 3.796506 4.7274814 7.6992116 -0.49562997 -2.6856005 2.5894814 2.178797 -8.778588 0.9953201 -2.8234704 -1.9725858 -1.7256109 -6.4026055 4.065412 -0.08323384 1.0648425 -1.29635 3.4651272 0.95656025 1.8452199 0.9995638 -1.1058989 4.0524883 5.3571143 15.428279 -3.8451996 6.63022 1.0493798 -0.6590363 -2.8536882 -2.8796892 -7.007459 -7.0261445 7.2939067 6.099723 -3.3352234 2.5397506 -3.6574667 1.7199129 -4.3984785 6.7464128 2.2663999 7.548741 -9.204489 1.9533582 -9.193202 -3.6246443 3.2390215 0.081142336 2.2162683	Tenofovir alafenamide(1+) is an organic cation obtained by protonation of the exocyclic amino group of tenofovir alafenamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tenofovir alafenamide.
49866383	10.935678 8.07673 -1.8620553 -0.7396474 -7.220548 -3.4061735 -7.0519843 0.8805963 -0.6252989 13.048847 8.884828 -5.913103 -0.8804446 15.879503 2.260379 0.33366472 19.994593 -0.94221234 -10.897966 6.0404754 -6.118871 -8.706942 -9.811581 -4.829364 -10.553384 1.1375921 2.3129494 19.055841 -0.6404278 -4.5921926 2.7345996 2.0034027 -0.6594893 9.452758 15.404392 -1.7709947 1.927887 3.0747588 -5.394955 -1.304269 -7.164098 1.3430629 14.706252 -1.6384411 -3.096276 -3.4856744 4.464772 -2.3571374 -3.0386007 4.9330015 8.355764 -4.3788824 7.2025914 0.9913957 1.8685561 10.870196 -2.0225954 6.9987426 -0.39425063 -0.9485058 8.985566 -8.275704 -5.116304 15.248309 -1.4041283 -3.9482586 3.8270493 4.3481436 3.3556802 -6.511308 -3.2292151 2.3807108 -7.197433 -0.67443 6.523474 -4.040078 -5.0497456 15.330822 7.4815397 4.0518055 -4.1013017 -1.2666776 0.7880275 11.54176 2.688586 -6.507439 3.6689377 -6.7971077 16.31672 -8.037053 4.830493 -2.0092163 -3.6761546 2.5581057 -5.48221 5.1810904 -0.7288217 2.4962792 -4.158083 -1.2989647 3.9658887 -10.076509 -8.955157 1.7732965 8.614833 7.397817 -8.3070345 -2.9386928 -1.9093976 10.386809 -9.366613 3.9603071 1.9958732 -4.9896703 7.3739047 -8.034104 -4.334038 -1.6921214 10.201807 10.581617 2.8765216 3.8566887 -3.0508518 -3.3781428 8.635365 -13.770069 11.275016 5.027836 -4.504585 11.662573 2.2275405 -0.7400649 -13.521663 3.4931927 12.9219475 2.3800185 5.9514923 4.6827965 9.279648 9.890324 -6.6663675 -1.0761862 4.180029 8.240425 4.588576 -5.9422174 -9.819969 10.167278 -7.3068914 -0.558126 -4.2678657 -3.562044 -10.09054 6.1650047 4.7663603 -4.314473 3.960816 6.3855658 8.963671 -6.298871 -6.90454 3.5431843 -7.679984 -4.666505 -11.3924675 0.56941986 14.058185 6.2657437 -4.81256 -5.017004 -0.8510296 7.918973 1.6580111 0.0792826 -2.8685963 -2.8657405 -0.26119688 8.692575 -1.513414 7.708786 -1.0217837 2.62723 -8.4276085 -0.5583847 4.459109 -2.352738 -3.9105115 -1.684721 2.3391616 1.6420275 8.926702 6.3348207 5.7201624 -5.036859 3.5612674 6.911239 6.7696705 -3.6186843 4.2280293 7.0932326 6.094264 0.36424956 5.5725846 7.7937183 2.6009605 3.5418546 2.490558 -5.5121713 2.9397333 3.5039947 4.4107084 -0.002942279 -3.475727 -6.0574427 3.7905629 3.9938347 2.4575884 -6.7234154 0.35066453 1.8791211 7.1003795 -6.7312775 -3.5869553 0.6639577 -4.1282477 -9.487035 -5.562151 -0.7012861 1.0855299 5.58741 0.960751 -0.43623316 8.791008 0.74393487 0.96049607 2.3667316 4.2142177 0.9350147 -3.1088188 -12.752491 -6.019396 -5.127148 -6.6464806 0.23399153 -4.8894863 2.3897371 1.0879396 3.9305027 -4.42022 -4.248493 4.9314404 6.53017 -0.49551994 4.1921215 0.5451904 7.4370136 7.3382688 -8.067484 -2.4856894 -0.85049534 -8.629685 3.0523643 -7.0945063 -2.9003763 -10.295901 -5.4551563 4.8090496 -2.131555 8.213755 2.670132 -1.9164814 -3.2474732 -3.2994342 9.845103 6.212903 -1.2079763 -3.4076176 2.3203723 -3.5930004 -7.5053816 -16.20599 -3.2186666 -4.735485 0.9663681 0.17842515 -8.690637 -13.824894 -4.3409567 13.114568 7.6571593 3.06707 -2.8688302 16.218454 3.5309994 -2.524402 -14.261053 4.1556077 -1.8944064 0.88381755 7.2567816	AMCR277B is a hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23R stereoisomer). It is less calcemic towards the vitamin D nuclear receptor than 1alpha,25-dihydroxyvitamin D3 in vivo. It is a member of oxolanes and a hydroxycalciol. It derives from a calcitriol.
5312802	0.69113994 2.330981 0.1498881 -3.6912763 -1.415635 -3.7713609 -1.76955 1.8761891 -2.735812 2.0615592 3.6569982 -4.6256595 1.3206062 -0.033980615 0.013675958 -1.2300894 0.686392 1.1280937 -5.839575 1.3655632 -2.4394345 -3.0319703 -0.37534192 -6.480223 -2.587317 2.4211037 1.5749402 6.296144 -2.8222184 -3.4454043 0.065794736 -2.064046 -0.9058315 3.6462765 5.217441 4.0350766 -1.2020867 4.776363 -1.1748588 3.301329 -0.5622977 -2.733745 -0.9023198 -1.4685423 -4.28256 0.8275076 -0.5569401 0.89703864 -0.7185636 3.0325506 3.4837 1.7391028 1.9332381 2.3852084 1.6028265 -1.9092475 0.46217224 1.2481006 0.79153895 -2.4248836 -0.34859842 -4.6892138 1.2426273 5.978633 0.50766927 0.6633879 1.5985137 0.5399986 1.7744184 -2.121077 1.7446581 1.3226898 -3.6041265 1.3072112 -1.8881966 -0.18750961 -2.7333274 3.6284814 2.1947181 2.6217196 -3.5252714 -0.73113686 0.068868525 3.9881604 1.2669169 -2.2133396 -0.77035666 0.78963244 5.7367043 -2.3814378 0.021604314 0.7923054 2.8213353 0.1358343 -0.35503316 0.4283781 -0.26354274 -0.49576527 -0.20732248 2.3901417 2.6384578 0.40069887 -3.0954602 -1.6838619 -2.2352116 1.8880696 -1.3783095 1.1636618 1.1642662 2.9863977 -2.0888515 -0.016324565 -5.040922 -1.958346 0.7097164 -1.024441 -2.1088982 3.8205082 2.5240612 5.0673003 4.5595703 1.2551045 -0.67975616 -0.14625174 1.6387494 -6.265967 4.210423 5.989335 -2.7266123 2.2309716 4.50801 -2.8761716 -3.6352286 1.540137 3.4547396 -1.5886989 0.7622836 0.5209871 7.393103 0.79032683 -2.2048502 0.49465388 -0.21973519 2.710086 4.5730906 -8.419136 -2.7521496 4.0472417 -3.2522027 0.057333626 -0.3430461 -1.3317735 -4.6163673 2.3445091 -0.08428383 0.7449436 2.0160885 4.1824837 6.0681906 -1.5198135 -4.894552 1.9276947 -0.5162714 -3.53525 2.6401296 -0.1406293 3.4171968 4.5538945 -1.8356749 1.9526528 0.38539892 5.0332747 -0.19139867 0.9193994 -1.6932851 -0.30649313 6.108247 2.8371894 -4.8342414 -5.079841 1.1030346 -0.88751787 -3.8168309 0.54619443 3.397596 2.1144776 -2.3934143 0.35574448 1.8515875 3.671045 2.1471903 5.7250357 0.043903247 -1.2152982 0.85618305 1.7198161 3.1152709 1.8510467 2.453106 0.74011767 -1.9713957 1.0127035 1.6079295 1.8514453 0.44115603 -3.1225977 1.2548168 -1.3697879 1.7087259 -0.4854471 -0.71640503 0.5551234 1.7327849 -3.596842 1.479005 -0.8581103 -1.9948994 -1.5046102 3.638653 -1.642866 -1.2951324 3.5346553 -2.9742074 2.7927413 -7.283253 1.798923 -2.9537868 1.6110492 -2.2006733 3.556563 1.1623485 1.9393644 -2.002635 -2.0108511 1.0234807 -1.4819903 3.6699688 -0.9588738 -3.3506396 -1.6925302 -1.7876209 -0.25409675 0.87411046 -0.82102275 1.9272281 1.3585691 -1.0095285 -0.7964925 -2.6592472 2.7968783 3.7391517 0.41337955 -0.76984936 2.1455796 0.1931433 -2.0785606 4.2529063 -2.5315187 -2.0547628 -1.1979072 0.87662673 -2.787715 -1.2987572 -1.44589 0.974172 1.695038 3.574445 -1.9612906 3.0538964 -2.2116504 -1.4684365 -1.8872111 -0.01922822 1.7470809 1.1736419 4.846006 -1.0709891 -0.56456876 1.6775081 -2.158235 -4.2105064 2.0217297 -0.5370972 0.20543292 3.0957215 1.6723393 -0.30470634 -0.50205344 3.0553699 2.9882338 3.3208563 0.32828265 2.574577 -1.9922801 -0.09927773 -3.6386228 1.2407604 0.25217846 2.1119275 2.4018805	(2E,9R)-9-hydroxydec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is trans-2-decenoic acid in which the hydrogen at the 9-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
24848269	2.6762588 4.4273505 -1.1658378 -2.0346947 -3.4448326 -2.322598 -4.6943007 2.0689855 -2.6146686 2.8657835 6.262965 -3.1208513 0.77440804 7.1717067 1.8203237 -0.6424488 6.7284865 2.13556 -7.8972683 3.3629403 -5.073201 -2.6898594 -1.7833723 -5.932575 -3.4637032 -0.16581786 0.5075494 9.997553 -2.7120907 -2.158073 1.4885981 -0.88114166 1.6819803 5.684209 3.875118 4.071437 3.261333 1.7154384 -2.729743 -0.19740534 -2.918419 0.6362434 1.3967676 -5.2330384 -0.3145716 -2.4087315 6.247178 -3.1695023 -0.67554843 4.081122 5.55913 0.6974675 3.6467972 1.5296763 0.3252579 3.294629 -0.5140778 -1.4588156 -2.8001902 -1.1431934 0.91285145 -3.6923063 -0.12932141 5.138453 1.2681873 -0.76030564 2.4649968 0.19055599 0.41825175 2.9595745 0.1299349 3.2788234 -1.9533169 1.6070936 1.0716959 -0.54663765 -3.9558892 6.2303634 6.8760114 5.9246316 -1.5453408 -1.1893048 1.6715391 3.5275133 1.1435744 -4.7462916 2.2952962 -2.1224406 11.313898 -2.952815 -0.7117393 -5.054417 -0.38647866 0.69905573 0.6993706 5.810997 0.24061514 1.1729459 -0.8917377 1.5482208 1.080929 -4.930423 -3.657173 -2.9933953 2.1374257 0.6179322 -4.1221795 -0.492709 0.9780765 4.0806684 -3.7506254 -4.713077 -4.516355 -1.7307401 4.2899323 -2.0873613 -0.34627825 0.0763268 2.4708345 4.9118366 1.997298 0.58648866 -3.1658869 -1.146096 4.9699707 -7.6120586 6.3363385 5.747401 -1.0679721 5.7862735 5.2033963 -0.3950173 -7.869367 2.2901063 6.2937384 2.0757704 -0.6371513 1.1847016 3.8947723 4.1486716 -5.7736115 -2.8680995 -0.31024292 5.425998 5.910485 -8.429436 -2.7639132 3.472801 -4.659277 2.2810347 2.5622168 -3.3120914 -10.622961 3.2929006 -1.1581458 -0.41774005 2.8825784 2.2649357 2.5989082 -4.5073395 -1.696139 1.3990175 -5.2566085 -4.5715103 1.4063567 -0.97115815 6.3090463 4.7265224 -2.2373729 -2.5890734 -0.21451765 3.0811713 2.573158 -2.1218624 0.39284718 -2.4711752 3.5472152 4.3204436 -4.7254586 -0.4868657 5.389284 -1.40855 -4.8705273 0.09722317 2.8172843 -1.0607196 -2.641061 3.0645096 -0.016075999 2.438069 2.1153476 2.2132018 1.7849064 -1.9141438 -1.2500682 0.81188834 1.756096 -2.7487388 -0.08831151 1.0067322 1.8182955 -4.4922996 3.3116107 2.6708014 0.0061255116 1.8863031 -1.9908628 -1.7900206 2.804387 1.8872509 1.2893882 3.4458935 0.61522967 0.39232427 3.0072863 1.7716134 -0.86876106 1.2593741 1.472661 0.30383542 4.425925 -4.434164 -3.1501772 -0.8034954 -7.6644163 -2.0206196 3.1200242 -0.51038396 0.06178549 -0.44027302 1.0119557 4.6040916 2.7550297 -1.9644928 0.91598934 -0.65831 0.9830818 0.7223153 0.692389 -3.4196162 0.0026990548 -3.1032228 -1.2127513 -1.8995656 1.3136201 0.279593 2.1936429 1.0793362 -2.851584 2.5758095 1.985923 7.0761023 6.1235614 0.84115624 -4.6763945 -1.3912799 3.119255 -5.440955 1.2854909 -1.7139406 -1.5998508 0.46394047 -3.5245428 -1.07956 -4.5945773 -1.818362 0.12444937 -0.35372916 3.990761 2.37613 2.9966257 -2.5621283 -0.835976 6.106271 8.271221 -3.0461683 -0.52612644 1.3998824 -0.5279902 -2.1052969 -8.7188225 -5.3099785 -7.408817 3.757439 5.782422 -3.5816612 -1.0094926 -1.1828188 6.8478193 2.4781494 2.9316878 1.5489306 8.686629 -4.4546924 0.23849344 -7.421896 0.48947382 1.9396907 0.5871538 3.836859	Levobunolol(1+) is an organic cation obtained by protonation of the secondary amino function of levobunolol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a levobunolol.
86290129	1.6225091 2.3546138 1.8483367 -7.4641833 -0.015153054 -4.901959 -1.234491 4.9413023 -3.7777956 2.757964 3.3951652 -7.349214 -0.054700114 -2.3055298 -2.4002204 -4.093228 -2.0487108 2.725239 -6.808345 0.09536285 -5.9760523 -3.6617694 -2.0376573 -10.515386 -2.1007364 6.1473746 1.3127079 7.027764 -4.197791 -4.6111126 0.013543338 -5.187937 -0.88538027 4.8786874 5.816015 4.561488 -4.360434 10.650638 -2.2982552 6.748005 -1.9975417 -7.297811 -0.17770946 -1.6716065 -8.07977 0.10200715 -2.12515 3.2012296 -1.1131563 5.9348836 5.6264334 2.2099533 4.6259327 4.9075627 3.9679992 -5.094125 2.2222674 -1.1279534 0.38835856 -2.3206685 -1.3748713 -8.466915 1.5895725 9.312667 3.5230608 0.8123822 0.68632513 -0.6110149 2.4320953 -1.9717925 -0.12799251 0.035596833 -4.110178 3.223906 -3.1532483 -0.7220646 -1.2472136 4.366621 0.5947207 1.6516235 -5.7489343 -2.2895365 -0.3535252 4.655727 2.3568778 -0.70111835 3.023309 3.7089803 9.143168 -3.326709 1.018274 5.0662975 3.061905 -0.78572637 0.20370626 0.4454031 0.6039989 0.64794004 2.3312314 5.571254 4.279091 3.2865374 -4.215326 -1.607192 -7.1557646 3.5259805 0.24680133 1.7166234 2.8981283 6.4499865 -3.817519 3.6191223 -6.339094 -0.9993645 1.7303368 -1.4131463 -0.1959315 2.423794 4.3512626 7.8473945 9.195977 3.0076747 -6.5182457 -0.32265455 1.4548416 -10.252384 5.500786 8.645897 0.7278854 3.1635947 9.105374 -5.484991 -3.7728145 2.9969666 4.980599 -1.3634815 3.3088267 2.0055242 12.478609 -1.457854 -6.0043745 1.217317 0.67761755 4.994934 8.987942 -12.358948 -3.8913453 8.465885 -5.8497086 1.6216513 2.3098664 -0.32319143 -6.5848093 2.3250334 -3.112266 2.0367281 5.5911317 8.017385 10.9076185 0.042661376 -8.070188 1.8399353 -4.144632 -6.747895 4.7944074 -0.39971295 5.2010107 6.8539615 -3.7896495 5.782964 2.6996422 6.547972 -1.0497038 0.55924916 -2.2798786 -1.8467002 10.482034 5.1519265 -9.493234 -11.3613205 2.1491163 0.6570672 -3.8112714 1.9684023 5.633463 3.189517 -1.6067983 1.733503 4.101527 8.045819 3.5045967 10.621806 -3.1017466 -0.8214878 -2.1458712 1.2273685 0.7983532 5.669752 3.9139974 0.6241983 -5.9620957 -0.51854235 3.687991 4.875081 0.9235932 -6.7108574 1.0380509 0.48044807 0.820192 1.2774351 -2.875586 -1.1038183 2.288191 -6.70533 0.18296129 -1.3558284 -6.2049265 -1.2773144 6.9899735 -2.3633325 -2.3844085 3.6957767 -4.4567204 4.4909267 -14.203068 0.81905127 -3.2304242 1.3429885 -5.64034 5.849006 -0.15149614 1.468989 -5.1772213 -3.4830117 1.8179206 -0.021655781 8.925219 0.16827326 -2.880456 1.1211199 -0.51407206 -2.1469412 2.1665058 -2.5555859 3.8815048 2.381745 1.1253653 -1.5040374 -3.396561 4.6608734 5.4299064 -0.39629328 -1.0463816 2.0407693 0.7591267 -2.6523836 4.730795 -6.113924 -4.7735643 -2.8084915 1.058446 -4.911522 0.636198 -2.3252032 4.1452446 0.8194682 0.9272388 -4.6170835 6.0803957 -3.1084816 -4.350941 -2.3260882 2.2909334 2.777573 2.2901404 7.970599 -1.660256 -3.1009316 3.6780767 -3.580579 -5.0392294 -0.5790921 -2.5303714 -2.7099037 7.3438873 1.7318431 0.35629928 -0.17875753 5.388954 3.8456779 8.231334 2.2887087 5.1197734 -1.194212 1.3457831 -7.4363174 3.4711516 -0.39607072 4.835941 4.452349	Omega-hydroxy-15-methylpalmitate is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxy-15-methyl-palmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion, a methyl-branched fatty acid anion and an omega-hydroxy fatty acid anion. It derives from an isoheptadecanoate. It is a conjugate base of an omega-hydroxy-15-methylpalmitic acid.
70698002	6.9750924 5.708979 0.48890704 -5.0121937 -7.481977 -5.8944287 -3.1881313 -2.4770014 4.69987 11.47053 8.624559 -7.9530077 -4.288947 13.215169 3.1534455 1.9119941 18.350863 -5.532837 -13.078845 7.0165124 -4.7301464 -17.065031 -12.727567 -0.39767033 -11.874261 2.8878024 1.0385532 18.527609 0.83006495 -7.5841174 3.1308923 2.4723237 -2.147774 7.2018075 15.554194 -1.6235437 -2.7538896 8.754387 -5.4714165 0.41532767 -9.957806 5.262909 17.774273 -2.8920388 -2.307094 -0.8728199 0.5784607 -0.10179068 -4.530686 7.48867 8.208206 -8.573822 5.706725 -0.06917273 5.1828203 12.7289715 -1.7467632 14.155347 -1.3636991 -1.1114463 10.244578 -9.5753975 -2.8590527 18.692375 -5.778632 -3.2464437 3.5925949 3.3007116 4.5891485 -6.5605264 -7.1608496 3.0406199 -11.520074 -1.447429 6.5237794 -6.5395575 -2.9417863 13.492797 4.5623975 5.0795007 -6.8868136 -3.7707584 -2.223456 9.596304 4.3680944 -7.7983513 5.943842 -4.750796 13.914079 -2.6572063 6.56338 -0.98863876 -5.216509 4.6948986 -2.4803042 6.186092 0.69227046 3.390697 -7.191 -4.8651934 5.392579 -11.883513 -10.922695 1.1311675 7.5642123 7.8985763 -10.67147 -10.500322 -4.94208 13.236574 -10.238409 6.675073 6.051483 -0.43081552 11.882028 -9.812859 -0.59215856 -0.9559162 8.475663 11.227872 3.041966 6.1697307 -6.54956 -4.4561763 11.005718 -16.213003 11.506658 5.415055 -6.344754 10.620134 0.363585 2.4628944 -16.867218 6.00667 14.863524 6.157199 5.820331 2.9479666 18.044817 9.874117 -10.312185 0.7631851 2.5652907 6.7388325 4.241224 -12.510449 -9.976045 8.516311 -7.4167776 1.0607543 -7.2485332 0.3322365 -9.580079 4.7197704 9.083215 -0.40071717 9.481228 8.568416 12.974913 -5.573214 -9.152192 2.7990403 -8.191997 -5.3610983 -17.06173 -0.7388878 16.08443 4.100476 -9.610952 -3.6018443 2.3296533 8.300799 2.2451692 0.643943 -4.585071 -4.4249935 2.8674786 11.483765 -4.0447693 2.2777462 -6.2365637 5.1737127 -11.273329 1.0678484 8.314587 -0.22193006 -6.959937 0.23986834 3.359756 1.4288304 12.097387 8.719032 6.9765434 -8.024029 5.6813536 3.2122326 11.544485 -0.8727926 4.0692277 4.4191446 3.3537009 4.1450796 7.710689 12.243457 4.9410033 3.6123903 7.945735 -0.19956733 3.8432207 9.78399 1.330143 -1.0283813 -9.971013 -10.611345 4.542863 2.8363647 -0.660975 -5.42512 4.3902745 4.018744 6.0756826 -3.6730027 -6.7463017 3.056369 -2.061998 -10.995751 -5.953784 5.7316113 1.392337 9.57743 -1.4959036 -0.11472455 4.7765565 -4.270923 1.8380991 4.813113 5.275369 0.23606302 -6.417812 -13.539036 -5.475298 1.7091084 -6.463919 2.5099676 -6.1834087 -3.4203014 -3.0891516 7.388169 -4.5683126 -6.310836 3.1375597 1.7661266 -5.5495095 3.651422 2.5100496 11.416667 6.295998 -7.286846 1.9277257 2.1036766 -11.734885 0.48455805 -5.6366878 -1.357962 -5.324433 -6.038724 3.9347892 -1.809156 7.7167096 -5.548346 -2.2481422 -0.2591706 -5.0358877 11.569656 10.22606 0.10448605 -5.0703974 0.556044 -3.64265 -6.834473 -13.561703 -4.827375 -0.3256741 -0.65451974 -1.1537181 -10.227314 -15.109411 -1.6653512 13.283031 5.694357 6.937331 -5.517487 19.621357 4.874671 -6.4985876 -18.485023 2.0198784 -4.5133576 6.077126 8.685335	2alpha,3beta,23-trihydroxylup-20(29)-en-28-oic acid is a pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triol and a hydroxy monocarboxylic acid. It derives from a hydride of a lupane.
25202134	1.3669659 2.3142312 0.5320403 0.7837342 -0.217902 -0.8633152 1.5421259 1.6295242 0.6674806 1.753067 3.2283258 -1.6537229 0.47688958 0.40791634 0.398443 -1.0838498 -0.22237325 -0.5917009 -2.249842 3.3012855 -2.304412 -0.6724029 -3.158565 -0.46059242 -1.7668393 0.63992673 -0.45612654 0.16256912 -0.32413483 -1.6646206 -1.0919676 0.07998201 -0.054507557 1.3679445 1.9731889 0.0317173 0.62877655 0.9753356 0.8337267 -0.7084931 -1.1015 0.46744895 -1.0660464 -0.3154653 -1.4656641 1.1812832 1.5139694 -0.75140256 -1.6326752 -1.2907552 3.0612233 -1.5178901 0.63983244 0.87248486 2.18543 -0.88519394 -0.25062427 -0.7562135 -1.0631495 -0.09634103 0.7378343 -0.35214514 1.0120885 2.137421 0.24782754 0.8520932 -0.30501902 0.12281819 0.32490048 -0.5225881 -0.36941564 0.40285808 -3.2552207 0.12802157 -0.023772888 0.41636273 -2.1090307 -0.13412839 0.682187 0.3122916 0.47642228 -0.9038032 -0.44629946 0.78245884 -0.9686135 -0.36655724 2.3900957 0.5319653 1.1952996 -0.51688564 0.20147529 -0.0758072 0.40248185 -0.40265036 -1.3663498 0.34411383 3.0198174 -1.3073946 1.6225011 0.09741387 1.4311868 1.3197095 -0.9810105 0.21026002 -0.78209674 -0.735302 1.170325 -0.3780505 0.49212757 3.066408 -2.1910756 -0.4587165 -0.6158626 0.06373347 0.44420573 1.3698919 -0.44606972 -1.1023691 0.3396412 0.42449796 1.537273 -0.50695646 -3.303825 0.12421289 0.84367484 -1.5257895 2.3022647 1.3326529 0.5302625 2.5989869 1.6647428 -0.665717 -2.1457417 1.6885177 1.7707096 -1.135108 2.428739 -0.40514463 1.9078557 0.7088035 0.4537924 1.2482656 0.58269805 0.6884901 2.2037215 -0.35732168 -0.51862097 2.6588542 -0.56767297 0.78752685 1.4533958 0.4363593 -2.6850576 -0.67047703 -0.22544041 0.686562 1.1254798 1.5256698 1.1399148 -0.8502936 -0.24564685 -0.32919878 -3.1289742 1.2335784 1.0234103 -1.8962191 2.61003 1.3338569 -1.9887556 0.37676442 1.0582576 0.34624043 0.71468496 0.034224287 0.118938684 -0.45711994 2.8999152 0.71721476 1.9107149 0.857292 -0.98603636 0.49597177 0.12068361 -0.4821756 0.11670585 -0.21097505 -0.37376666 -0.17648524 0.61406636 -0.9192137 1.4610968 2.17483 -0.18934087 -0.60663575 -0.81252515 0.8252101 1.6015083 0.07715112 -0.52154696 0.11536484 -0.6911098 -1.1279875 2.5746958 1.4976056 1.4821554 -0.1762482 -0.0569204 -0.20400125 1.1559476 1.9653599 -0.41572946 0.9269104 1.0860982 0.78692764 0.6674564 0.6936261 -0.58281094 2.4769504 1.8064733 0.6437913 -0.45487636 -2.3149335 -0.11330432 1.0609229 -1.9657112 -1.3441613 0.017469414 -0.92085475 0.24799299 -0.49057207 1.0797458 2.1868045 -0.5070548 0.76003075 -0.39227465 -0.142213 0.6138791 -0.92458117 -0.056565557 -0.24734145 1.8501078 -1.4094474 -0.046827655 -1.2094483 0.39302298 -0.35680625 0.2603032 -0.6749326 -0.3189094 -0.20614983 0.16198991 -0.1499268 2.1775975 0.55517334 0.8567289 1.3204076 -0.27319378 -1.947863 -0.6467736 0.47419906 0.23096257 0.2258052 -0.70574266 -0.46630523 0.6023148 -0.5485446 0.76263225 -0.5963307 1.4075806 -0.5487242 -0.017712072 1.0759062 2.0338807 -1.2979145 1.6582242 -0.36060983 1.6236179 -1.3037198 0.7149973 -0.40107143 2.0578697 -2.6331336 -2.4154365 -0.28897852 1.7743416 -1.2701089 0.5468871 -0.4682728 -0.85278785 0.18481077 0.5454553 -1.038604 0.24468067 -1.4913815 0.8989479 -0.6009909 -0.89838403 1.4519341 1.1480662 -0.04758227	Dithiophosphate(2-) is a phosphorus oxoanion obtained by selective deprotonation of the SH goup and one of the OH groups of dithiophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a dithiophosphoric acid.
91819953	3.5750983 6.547879 2.8467844 -2.664385 2.216741 -6.0959253 -2.2267044 6.5276246 1.6532087 4.0062723 6.898981 -3.5440743 -1.3108587 3.1182024 1.7448027 -4.510809 0.2534887 1.0150287 -6.6026125 2.8415437 -7.0900164 -5.8159413 -6.479384 -3.3277407 -4.6652627 2.3231835 -0.7160611 5.0007854 -4.0437565 -3.2812347 -1.8307289 -1.8454014 0.8602966 2.130373 4.793267 2.665703 2.225894 4.8328347 -1.3952687 -0.46520904 -4.2173333 -0.67067873 -0.5041731 -4.951084 -2.74962 0.70972896 5.96091 -2.7477558 -2.229601 0.23970652 9.119486 -2.2019398 5.8803444 2.9624465 4.851913 -2.8647447 -1.2206988 -4.05938 -5.758861 -1.8712057 1.145827 -3.604902 0.68974876 3.229829 1.6540833 1.7700117 1.5229236 -1.0847051 4.1087656 -0.33766505 0.12353474 2.344572 -4.842846 1.2913101 -2.029635 0.021032766 -6.679788 3.9836926 1.8578176 2.5975955 -0.6034393 -4.2303276 0.19354782 -2.619065 -0.9120994 0.31021434 6.159991 3.593485 5.617625 -0.7006585 -2.1568582 -0.1725074 1.5555633 -1.9600185 -4.1503997 0.7614713 5.957933 -0.28819618 2.5174055 0.15669551 3.5342572 1.123477 -4.271336 -2.3468478 -1.6691878 -1.4158579 2.2501123 -4.4473405 4.6244135 3.7361386 -5.4375324 -2.6188447 -3.047955 0.9237364 7.5520363 0.89119875 -0.16392863 -4.2575827 3.7692456 2.723594 7.9350343 -0.881127 -9.851279 0.14423671 3.4533112 -8.402088 6.879137 6.114586 1.2508613 4.6109986 4.0818214 1.1487284 -4.2742524 4.023359 6.5046306 2.0098019 5.528812 -1.3201318 6.558204 3.703993 -0.4028759 -0.66402096 -1.3162997 4.3141565 7.3861446 -7.1376333 2.5758922 7.7351465 -6.3088193 1.7727314 5.949266 2.1347094 -8.619968 -3.321279 0.12034625 2.7718368 5.931471 6.2859936 4.2066574 -2.6824477 -3.328029 2.6166937 -5.102146 -3.3875074 4.438872 -4.5506377 6.5972724 1.5478168 -6.5596647 0.67529064 3.6113117 4.5597935 3.962241 -2.9660492 -1.302238 -3.6938317 7.1709604 2.4295747 3.4526324 -1.8138484 0.23306659 1.1377668 -3.7065616 -2.9669528 0.71570355 -0.82684875 0.9174293 0.73227704 1.6145927 0.5339221 2.9130385 5.7024393 0.34237987 0.6367301 -5.3757973 -0.62827003 2.1877646 -0.42860326 -3.4167228 -0.5420757 -7.3870234 -4.579209 3.692495 6.4805937 1.4107766 2.004467 -0.57274866 1.4783058 4.7921944 5.7954288 -1.7326344 0.041111536 -0.44587734 -1.2925534 -2.31438 -0.2993578 -1.0330182 3.3092656 5.3059688 0.12555999 -1.5280176 -3.6372073 -3.5044138 1.1571693 -3.6978679 -3.532865 2.5732398 -2.1725614 -1.5039965 -1.8967252 -1.0557965 5.89295 0.6619196 -1.3106741 -0.51883525 -1.7176883 4.4944553 -2.104806 0.8770066 0.12561536 3.2307417 -0.89387137 -1.310777 -3.1145658 5.487664 -1.2897754 -0.02252078 1.789913 0.052330807 0.49844903 1.9124302 1.5216271 2.5482507 -0.6333001 -0.6435838 1.3677819 0.46257806 -6.73084 -0.06877791 -2.6496348 1.5867693 -1.2397393 0.74264485 -0.35780975 1.4490528 -1.3728176 -1.8798673 0.15511456 1.6427702 1.0542513 -0.6214527 2.7648056 4.220487 -1.7266303 8.889733 1.1966727 2.1842225 -4.83048 0.2714321 2.7498732 1.2829226 -5.3207197 -6.70107 1.2248713 5.3074102 -4.4386797 1.837422 -2.293744 3.3020318 -0.10910097 4.273741 1.7505894 2.8793924 -2.553623 3.1462235 -3.0422177 -2.966269 2.3644855 1.695472 4.715856	[5-(ammoniomethyl)-3-furyl]methyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl diphosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl diphosphate.
16203739	-0.7936285 9.848933 -4.452313 0.754715 -1.2240785 -2.9583385 -14.475896 -3.4782517 -6.3087883 7.3347883 11.4896345 -6.944547 -1.3090537 15.766988 -1.7612827 3.4835765 12.503045 -2.5455694 -13.774974 9.548302 -16.112514 0.2045718 1.4123106 -6.833183 -8.967443 0.38961166 -1.7643142 11.7460785 2.4105422 -4.868277 -4.8147283 2.2899022 5.512843 9.879614 1.5600765 1.8083749 12.444739 3.164946 -4.5570827 -1.9345315 -7.6714826 -0.18204486 4.9377856 -7.385483 -7.4742355 -6.2378306 9.897982 -7.652786 -1.2839338 -0.530978 9.196332 3.1013432 5.968505 -2.2310588 -4.0976086 7.2999234 -0.5208644 -5.5868745 -7.8264627 -2.4584184 5.531846 -1.193056 1.0060102 8.328428 0.8548511 1.4627236 2.5832553 2.731867 3.9674788 1.7095447 -5.925514 9.499416 -1.1858077 -0.90947855 -1.5388706 -4.7963786 1.34174 11.062283 13.999521 5.0200973 9.235113 -4.170888 0.5638933 3.3176978 2.1065083 -8.834439 5.848097 -1.407327 20.978176 -1.3637495 -6.2159185 -16.38619 -1.0033821 1.3222872 -1.312172 7.836582 2.4475255 -1.793115 -9.585138 4.21752 2.4659586 -6.9042926 -1.950758 -2.839645 0.7548088 6.464004 -0.07128239 -0.63004756 -1.1207473 10.039005 -7.7267156 -3.6959958 -0.07794024 -3.8814194 3.8523223 -6.707876 -4.401871 -1.0690479 0.5111518 5.952581 5.1214957 -5.6174173 -12.328813 -4.826447 7.0898385 -12.107928 13.271812 11.050423 3.0827656 9.68322 7.97783 -5.9001403 -18.81082 7.2175846 12.463562 8.77941 0.55471313 -5.7106547 2.8743696 3.82229 -4.66011 4.4031706 6.8447685 11.878375 11.56335 -15.128977 -8.273979 8.045481 -7.71754 4.950506 2.5556946 -10.238658 -11.982952 7.6449165 -2.267295 -3.6749094 8.06658 7.112482 1.7419118 -8.263785 2.6879468 -1.561955 -9.689638 -2.0412722 -5.9498267 -4.8511724 17.605707 0.5595834 -4.933959 -5.8016815 -5.221558 -1.0294178 11.616059 -1.0641929 10.130755 -11.412195 8.270533 1.8215412 -7.001286 4.8935533 11.364882 3.3472867 -6.23938 -4.686563 14.124568 0.7737029 -11.941034 7.156386 4.053573 3.8432686 19.202618 5.527011 1.2968433 -13.31707 -2.1465893 -2.6149278 8.886638 -2.8688421 -4.341272 6.2564526 5.8023148 -3.27129 5.119893 5.411437 2.5555782 5.5668526 -1.9777974 -6.3206506 6.948194 7.160601 -3.0284727 7.7244473 0.5873587 2.9859471 12.405543 4.64609 -5.2505755 6.1951027 -7.5969324 0.85729504 11.64276 -16.059835 -9.371727 -10.857044 -10.927681 -5.809678 3.8969395 -2.8521414 5.1293354 -1.1203098 6.620251 18.54575 7.8874207 -3.937902 -0.29760697 5.8574123 -3.7380726 6.951721 3.3653677 -5.115231 0.5559629 -6.406142 -7.425964 10.409406 -4.5675964 -4.1644444 8.200144 6.6694546 -11.579517 -0.7233413 4.654188 13.462041 13.472548 0.20188113 -11.939256 4.66301 5.4917283 -10.799979 3.769421 -6.294429 -6.756368 4.0233707 -8.870102 3.092196 -11.307552 -8.201039 -0.35365668 -2.7849798 4.0478706 3.4573655 5.0120506 -2.723145 2.8959136 11.681419 23.47867 -8.497912 2.9712892 4.6483736 -5.447816 -7.332052 -17.373568 -8.988494 -16.725338 9.721201 7.479458 -5.594161 -6.114425 -8.261358 3.734658 4.566309 5.5381165 3.4398158 15.032524 -5.17244 4.5975046 -13.876099 0.024012774 7.772628 3.5114985 6.909941	Rolapitant hydrochloride hydrate is a hydrate that is the monohydrate form of rolapitant hydrochloride. Used for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains a rolapitant hydrochloride (anhydrous).
71581172	12.311766 25.778757 8.64518 -15.576012 7.05426 -28.009516 -10.034022 19.885687 -5.620825 20.446386 28.947376 -21.680958 2.7712686 5.980013 5.830662 -15.315467 7.242342 8.539915 -41.982803 11.2104 -23.322298 -19.146166 -16.67104 -30.316448 -21.122616 17.113224 5.3835907 29.538427 -15.075436 -20.844187 -0.25476143 -9.305511 -1.0875003 20.423405 32.138824 16.557655 0.10558219 33.998314 -2.2026713 13.359248 -12.340408 -15.197539 -5.633588 -9.8581 -28.397936 3.5132184 6.033541 2.6938899 -6.812583 13.25001 32.0631 5.7921987 22.77245 17.794832 22.435175 -15.530276 2.340495 -2.4863865 -7.5834713 -16.404936 4.817594 -25.141113 7.2873244 29.125145 5.004765 0.22123837 7.425658 0.111011565 10.539022 -8.353904 3.286778 2.6529093 -23.450499 12.300243 -3.674731 5.898929 -19.445415 16.797436 10.180568 7.512813 -15.239154 -10.536057 1.635551 19.693045 5.0445557 -2.503542 13.376937 9.479479 29.973656 -18.848307 -0.3653826 6.574316 16.854696 -1.3017325 -9.091901 -1.9937595 14.684111 -1.0118445 10.904104 12.602411 15.739871 13.108887 -16.810036 -1.7758057 -14.924587 5.488917 2.5333064 -0.13037236 14.963995 31.959444 -24.09361 1.5860685 -24.493006 -7.060577 14.790149 1.7646834 -9.985387 7.622129 22.720491 25.390635 37.421867 -0.04231129 -25.002203 0.12967177 21.127901 -46.271408 37.37002 31.506046 -4.4948397 32.008553 27.044226 -12.161906 -21.016722 21.281742 33.125877 -3.7443457 14.520369 1.2749811 40.45777 16.871725 -7.0604243 -4.8399863 7.373763 21.868483 38.383694 -41.624622 -10.458103 39.89823 -32.505444 2.0600858 15.692585 -0.31915492 -32.324665 4.633987 -11.342689 8.691136 19.524868 32.19228 40.798893 -12.353388 -25.969227 8.909503 -24.17327 -18.66969 21.735773 -8.798633 28.83475 25.508205 -22.366776 8.26964 9.459533 21.725714 8.515106 -3.9909797 0.11777666 -5.3014197 38.901398 13.120399 -12.511855 -17.446901 2.3294182 3.1754072 -11.764721 -2.9674683 21.296558 5.1915936 -6.674214 -4.3897004 10.493608 10.875799 15.756312 28.139894 -0.049569845 -4.464199 -5.8774333 9.974596 6.747405 4.3323703 5.505132 1.8905082 -13.503125 -9.723899 14.576642 17.770464 6.9775715 -6.0969496 3.6801019 -6.7684455 14.759952 10.276684 -4.408701 4.4929338 9.715884 -10.40206 2.1562881 5.7224917 -7.1557837 0.60868645 22.602024 -6.3817596 -7.886038 3.2824333 -16.566755 11.688233 -39.7272 -4.6298685 -13.131787 -3.1169322 -6.758359 7.416664 1.8661067 14.916469 -9.60619 -13.043693 3.9433434 2.253085 32.903084 -6.6875377 -9.862799 -7.713562 4.482884 -4.1102195 2.4130886 -10.419869 13.628603 6.2907157 3.6329741 -7.376867 -8.703166 14.797461 23.489359 7.1862774 4.4109683 2.7229238 1.9927552 1.7449404 15.594413 -25.940033 -16.79177 -11.875008 3.5518603 -14.556661 -5.9518385 -9.373937 12.409539 -2.9298835 10.754137 -4.6858206 21.027319 -9.554454 -8.379829 1.993944 14.191967 2.6150835 18.646505 22.246008 -3.876532 -14.146521 12.188252 -3.8205314 -6.096631 -3.1216614 -14.666986 -0.22847798 23.91386 1.4990317 1.8684684 -11.9459915 16.40629 5.659177 24.206263 4.015561 20.629457 -5.799264 10.543113 -20.22169 3.5591955 9.532657 8.404073 11.609657	(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA.
71728338	7.1439195 15.06095 6.383514 -14.351097 2.178213 -12.787558 -7.143153 11.482543 -8.837216 9.159987 15.851119 -13.744998 3.7908394 -4.6493487 -2.0023525 -8.462359 1.1467502 12.552915 -21.89222 1.2006536 -10.69915 -7.162234 -0.39569265 -23.737492 -8.718077 12.573872 1.1507226 19.647509 -12.589476 -13.133325 1.5277424 -10.708166 -5.378791 11.8762665 18.89569 12.462757 -7.380951 26.808313 -4.1288614 11.637121 -4.752453 -15.532512 -3.3528857 -8.740463 -20.410631 1.9920273 -2.6497667 7.3990927 -3.37039 11.828299 17.645649 8.036866 13.532275 10.779018 11.027041 -15.244169 2.0247958 -1.6419736 -2.3299727 -8.665384 -1.8596117 -21.769056 3.2589478 25.971926 9.993385 1.7814333 2.829638 -4.404058 11.48947 -5.030509 0.99234176 -0.14365956 -11.985581 11.091582 -5.3409157 2.9665995 -6.9448895 14.417359 5.473035 5.2497535 -13.092993 -3.0779815 1.2009217 13.504081 3.6901867 -0.8977885 8.913523 8.993563 26.497078 -13.862947 4.4558063 10.182811 13.032246 -3.4878626 -1.7553315 -0.87472713 6.557005 -1.1127889 11.968197 12.33165 12.61755 9.032774 -11.664071 -3.13291 -18.41452 7.7557583 2.5616481 0.58731616 7.75114 18.759996 -10.08042 6.2466435 -19.139975 -4.0641403 3.912173 1.9429624 -8.73043 7.577026 13.605204 17.237507 25.44651 5.776868 -12.209431 -1.031199 11.261745 -33.482773 18.263979 25.93995 0.30398676 17.458767 22.617495 -12.528092 -10.325636 10.427902 18.257349 -5.584796 8.374815 5.914289 28.918587 3.6203907 -12.837347 0.4310219 -0.15865426 10.004524 24.545916 -32.816814 -7.395819 24.625944 -19.20795 2.5261238 6.155269 1.0849704 -18.184187 4.5554924 -8.310949 7.919937 12.320166 23.8833 32.368107 -4.4271445 -23.358374 5.7469 -12.119278 -14.729372 16.723814 -0.051237486 14.585821 18.197315 -13.462048 15.552644 10.540818 18.891556 -1.5048225 1.4699028 -6.1844993 -1.5467576 30.060617 11.295541 -19.914387 -23.287296 1.3322705 3.5762558 -10.83931 2.6345828 13.895874 8.791753 -2.997755 1.607611 10.913836 15.888505 4.2044573 28.54832 -3.307771 -1.9006382 -0.32773066 3.5744 6.542718 12.33759 7.5224442 3.917719 -14.127331 -1.4966313 8.426113 8.755709 6.2995467 -11.9292555 1.1630936 -0.9326194 2.53085 3.983514 -8.75901 -1.3629078 9.161292 -17.953049 -1.0300559 -2.1604872 -10.217587 -4.287481 22.402403 -7.1631336 -7.8122706 13.605208 -11.185921 11.6301565 -37.05853 3.7624853 -11.9331455 1.7825108 -11.865164 12.939904 4.278534 6.8533435 -9.248001 -11.863824 4.1337705 0.3764837 25.64484 -2.037223 -12.086282 -2.8053877 -1.3255987 -4.2520537 7.0248485 -7.8223696 9.120077 7.049724 1.7652508 -3.7187 -6.507349 18.269514 13.5227375 -0.88227487 -1.4834979 2.0020773 4.8186526 -6.5515428 13.941357 -16.888586 -13.276526 -7.2020326 5.5779967 -11.956592 -0.43793607 -9.298057 13.439689 -0.75570756 2.6185577 -10.456539 16.130428 -9.118657 -9.222829 -5.2869306 3.2174387 2.2514083 6.0435977 27.685078 -7.1011577 -12.015975 15.293783 -6.5977087 -8.374415 -0.391325 -8.688391 -3.6788247 19.362982 8.069453 3.742545 -6.9037647 13.796502 10.774015 17.029575 4.3339868 14.400334 -3.9519942 9.902473 -13.457699 6.597243 0.9918741 7.5267262 11.334768	1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as oleoyl. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 36:2(1-). It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
9547164	5.4337955 11.499957 3.764684 -11.111515 2.6745849 -10.620284 -4.977891 10.429558 -7.574969 7.100718 12.04638 -12.439215 3.297231 -4.162385 -2.6295946 -7.0059247 0.64539075 10.6422 -17.910542 0.94721234 -8.929323 -5.961906 -0.65949553 -19.851385 -6.542975 10.939578 0.2583531 15.538995 -10.464855 -9.917138 1.1456434 -7.660259 -2.4568126 9.82246 14.162828 9.782914 -6.6773896 22.900434 -2.8316913 10.210673 -4.836152 -12.549556 -2.7237813 -7.005954 -18.405561 0.46343654 -2.6510606 5.634869 -2.2127717 9.907061 14.277685 6.430485 10.333388 9.891106 9.662646 -12.442438 1.7155324 -2.6329224 -1.6309173 -6.684968 -2.4869418 -18.35361 2.8670225 23.025848 8.579632 2.2463675 -0.07309702 -3.0371938 9.650686 -2.84428 -0.03414535 -0.74010444 -10.879049 10.59331 -3.4113724 1.7081531 -5.225436 11.763556 3.2871027 3.9076078 -10.375533 -3.0331538 0.17391944 11.374436 2.6324704 -0.29155555 7.583091 6.4412966 21.4123 -11.940573 3.902162 9.402654 11.035551 -2.305698 -0.67193055 -1.6916233 6.7467284 -1.7859626 11.12486 10.769265 10.648949 8.16836 -9.942537 -2.0938041 -16.225546 6.968898 3.5318985 0.22112183 6.53642 16.640682 -8.260914 6.6785564 -14.7315 -2.6475098 2.5353827 0.5869194 -4.9145255 5.957434 10.935358 14.56975 20.529154 5.233069 -12.289784 -1.0700518 8.33942 -26.431932 14.846193 20.406317 1.8206878 13.913076 19.466988 -10.299373 -8.601771 9.418158 15.523636 -4.246733 8.817574 5.3837647 23.82145 2.7816045 -10.538137 1.4665917 -0.5841545 8.174224 20.160929 -27.241108 -7.916421 20.29193 -15.837964 3.15776 6.591111 0.73641014 -14.560638 4.0153775 -8.521287 7.3808827 11.726943 19.7276 27.365652 -3.625507 -19.244467 4.3520856 -11.667526 -12.30669 12.857362 -0.03281564 13.068944 15.764188 -10.754222 11.961943 9.320867 15.8681345 -1.2467126 1.9719846 -4.8897333 -1.6317645 25.13387 8.757842 -17.975838 -19.451603 1.7522652 2.2496207 -8.642349 2.4644973 12.962257 7.8733115 -2.4634347 0.9145265 8.540589 13.226701 3.9779532 23.47828 -1.9682311 -2.2047622 -0.5980705 2.96243 5.022494 11.142645 6.105844 2.8761017 -13.387364 -1.9772466 7.8566666 7.099125 4.369914 -10.263894 1.6750342 0.81574816 1.7297227 4.1815434 -7.5086517 -1.1413679 8.394376 -15.448738 0.60812277 -1.3266265 -10.397904 -2.7268078 18.45209 -5.1880555 -7.543764 10.425196 -10.032462 9.881716 -30.464443 3.1378803 -9.730439 1.6776407 -11.063643 10.519663 2.8597436 5.2871656 -9.464843 -8.950951 1.5449167 1.344207 21.476324 -1.4522696 -9.087793 -0.6979359 -1.5550246 -3.4355836 5.528721 -4.959035 6.38499 4.7641935 2.4582942 -4.057963 -5.272509 13.358319 10.836373 -1.7989802 -2.4764292 1.571073 3.5541792 -4.313967 10.544731 -14.372253 -11.080356 -6.212329 3.4830008 -10.105075 -0.89501023 -7.613183 11.245651 -1.1053334 1.9109178 -10.4865265 12.378456 -7.2247095 -8.509386 -5.073534 4.3355627 1.9472271 3.7163982 21.923594 -7.514347 -10.514794 12.273418 -6.2437816 -7.001507 -1.7669894 -7.1975527 -3.591633 14.654317 6.2639365 4.2699275 -5.4323416 10.934368 8.515692 14.424345 2.5338404 11.20035 -1.8789927 7.4220314 -11.557 7.1979527 0.44330364 7.306876 9.939375	1-myristoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as myristoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
2733768	6.016182 6.3109903 -1.0217537 -5.3042326 -2.1978078 -10.583614 -4.9527583 2.6462917 1.4781059 10.724249 8.753819 -9.428369 -3.1511536 8.530521 3.0329127 -1.9686979 9.747002 -3.9614358 -13.781266 8.645785 -11.8522415 -11.701596 -9.886509 -5.866152 -9.9431 5.136704 4.9159317 16.963457 -4.0498304 -8.70724 -0.48578963 1.6669142 -2.407335 10.952734 12.816688 1.5744157 -3.0477042 9.37979 -6.6468897 1.8702495 -8.111021 -0.5783775 11.132605 1.2221001 -6.664001 -1.983968 4.4882073 -0.8277593 -3.6860418 10.386556 6.434453 -2.1144788 8.689783 -0.34427926 4.410946 6.6382732 0.011529605 8.355421 -2.1858356 -2.8736804 8.343654 -8.324247 -0.55187833 11.727366 -6.3221283 -3.1315503 3.943384 5.657458 3.1994634 -4.670929 -4.59983 3.6560125 -7.795949 1.4706764 2.936105 -8.160489 -6.0829687 10.362175 5.4226313 6.4283996 -4.5200195 -4.188712 -3.353659 10.349081 3.570946 -9.176735 4.1648827 -2.5255778 15.150582 -5.3525534 5.528039 -1.0912755 -4.0592904 4.4519906 -2.9751945 5.064113 2.043138 -0.4622743 -4.8080525 -0.18497622 0.16821685 -5.6525574 -12.3426075 1.8970736 7.196746 5.227841 -10.635378 -7.4573317 -5.7374907 11.510241 -15.302633 2.7763615 6.4825687 -1.0968645 8.463268 -7.418352 -0.57636356 2.1093132 4.8260326 13.240193 7.0067215 3.358397 -7.5968432 -4.1696987 8.428581 -13.445446 14.051453 5.1847525 -6.591396 11.035076 7.5307245 1.0183892 -10.012947 5.752232 9.831619 -0.32023278 8.444966 2.7554092 12.2316475 8.375123 -8.769798 0.9204421 2.7640538 5.754983 5.6977077 -5.960839 -9.309597 9.734058 -7.6269507 0.8930595 0.05366935 -3.929895 -5.0209904 1.9096084 3.3693554 -2.6087072 9.856989 5.924856 10.750899 -4.155321 -11.360429 0.52464545 -10.132265 -4.6370234 -9.887898 -4.471442 12.485296 3.5836334 -9.31863 -3.1193588 -0.24188885 5.697797 2.4552739 2.226129 -4.007428 -2.6382773 5.7060986 14.198587 -6.2117686 -1.5594499 -1.48636 8.721436 -8.542309 2.6489933 7.2705445 3.4415994 0.32034504 -2.1357565 4.89968 5.8508744 10.162712 11.3765955 5.7431583 -5.9614086 1.8329875 3.0188553 8.277193 3.3475726 3.0339248 3.6823375 2.3575416 -1.6200079 9.341631 10.704956 5.328462 5.107611 3.176323 0.89288485 2.8653686 9.379935 -0.42143777 -1.4667456 -6.9648504 -6.716588 2.4378033 4.6082954 -0.5722595 -5.334314 -1.9794946 -1.4384978 2.9231694 -5.1046643 -6.2116475 2.926163 -1.0425849 -9.278755 -6.63348 4.222539 -0.5291331 8.144035 -0.8038599 0.35254967 1.2883594 0.2374171 2.3809397 4.2120814 7.910375 1.6221075 -2.420983 -8.146155 -5.6887045 -1.508437 -4.0699825 2.1090713 -4.824376 -0.038483903 1.1009307 1.887519 -4.3351893 -5.450959 6.2581334 2.2864168 -1.7650046 4.4937677 -1.9976368 7.741361 7.7717743 -6.2179103 -1.4729879 2.1915443 -4.695195 -1.3898637 -3.5045266 1.4809444 -3.0390406 -5.062893 3.5041337 -1.3005967 8.223065 -1.3354344 -3.280376 -2.8589983 -2.3936718 7.070183 13.24098 0.2847378 -2.4478781 -5.2068143 -0.13583475 -8.055322 -9.767966 -3.9030733 1.78998 1.4998202 6.2074337 -10.606268 -10.705685 -2.4916399 14.366518 4.285627 7.063543 -4.9949417 16.447506 -0.5168159 -4.527851 -14.956627 2.2653365 -1.8481572 6.3082204 6.647621	Taurodeoxycholic acid is a bile acid taurine conjugate of deoxycholic acid. It has a role as a human metabolite. It derives from a deoxycholic acid. It is a conjugate acid of a taurodeoxycholate.
6726	0.15081759 7.719209 -2.1659625 -4.134122 0.53232324 -5.3462873 -10.414024 2.2864044 -7.8676543 2.429907 5.420328 -4.751092 -1.632614 7.897288 1.7359927 -1.1495924 3.3250136 1.6022642 -3.69144 4.7497907 -5.255678 3.9576414 -3.7514281 -6.335858 0.29744044 -2.1759205 -1.5662755 8.051762 -2.345311 -3.839459 -1.1866136 -1.8370446 0.4933629 1.6683607 -0.27081743 1.7770393 4.802254 0.9227393 -2.8890996 -1.2822728 -5.000626 1.2033272 4.9309773 -0.7337472 -3.383267 -1.9927633 7.1285424 -5.6228433 -0.75995463 -0.44240326 6.155786 0.1859943 0.5877598 -2.1067896 -6.4568186 -0.9914757 -2.586042 -3.0860813 -6.267775 -0.31260517 1.371078 -0.26526546 -0.9717296 4.254999 -0.034465488 3.1473012 -3.956931 -1.5020374 -1.3976576 2.8266525 -2.3707254 4.1102033 -1.5217481 -0.2827555 -0.867669 -0.7357956 -0.2641741 8.451791 4.6975303 6.987183 0.72041786 -3.5180588 1.5752896 2.33906 -1.703174 -5.212545 3.9639492 -3.5210545 10.091855 -2.5197086 -1.2221265 -8.276893 -1.6771132 1.4747791 -2.8536148 4.9392157 -5.6700964 0.24863252 -8.127245 1.0309637 -2.2404115 -4.4663243 -4.75637 -2.751089 2.7283056 2.2649782 -0.49332303 -4.259467 -0.67556846 1.8598709 -0.12220575 -6.021288 -4.199649 -1.9821633 8.7477045 -5.1475954 1.8998606 1.9536146 1.4744728 3.7774336 -1.7505876 -1.0163606 -4.6759048 2.1334233 7.8917046 -6.7511525 4.072573 6.8684683 2.565504 0.12096933 4.0538936 0.027067773 -9.786101 4.1648026 4.359443 2.2056613 -2.2228825 -4.893602 -1.7572589 1.5140094 -2.5046434 0.93008524 2.7638977 3.5850098 9.556961 -2.9729693 -2.0372212 3.3435814 -4.457985 2.3688316 7.9465294 -7.0280366 -8.725991 1.265294 -1.8055878 -0.7984917 0.24631 0.13630539 1.5215977 -6.815607 -0.5685427 -2.1014924 -7.4363303 -3.093717 -0.03626758 -3.7451153 11.622731 3.109621 -1.8049016 -4.4278426 -2.7635787 -3.4176128 6.437079 -0.45274115 3.6597323 -3.2655306 2.0863037 0.11335724 -8.283404 -0.19522682 8.426826 1.0837088 -4.151559 -0.5896574 4.737933 0.6677147 -5.316705 4.059763 -3.0185165 2.0501971 8.000088 -3.6999242 0.8734416 -4.1818457 -6.171422 -1.8893886 2.8305588 0.098390765 -0.3924308 1.7132266 4.825872 -7.448129 1.4211857 1.4772003 3.8809497 2.782261 3.5791304 -3.589545 4.338326 4.4111977 1.8932102 3.9481487 0.17660247 3.6378443 4.86012 0.2468319 -0.8938547 -0.068037175 -3.5809865 -1.6100063 6.0652328 -9.547947 -4.482959 -7.5564017 -7.702437 -0.6241176 4.2998466 -3.2989511 -0.96071553 -0.41106907 1.160873 5.767754 3.6711514 -0.7432254 0.41188645 0.23862772 -4.6259594 0.944491 1.0935905 -1.6762325 -0.82301265 -6.6003094 -5.6324344 -0.14411548 -3.590772 -2.7653677 1.0368823 1.191658 -6.771807 2.2434406 4.353803 8.158093 6.4359856 -2.4413223 -5.216959 1.6329206 4.321389 -3.4654083 0.60659087 -6.921313 -2.9520044 -0.67927176 -6.3351545 3.0342631 -5.7867227 -2.743733 -4.5960655 0.5968213 2.094258 5.487778 1.2242297 -2.8998473 -0.6747906 7.1619563 11.0976715 -5.9789286 0.15029201 3.0159633 -5.1822796 -2.3797758 -9.212923 -5.539996 -6.9731936 6.9644284 2.8097088 -2.0281947 3.74132 -0.32872236 2.6057599 -1.7499781 1.1751263 -0.11561867 7.670832 -4.0624576 1.3521554 -5.6292005 0.1754373 0.5295705 -1.0531312 3.5128195	Cyclizine is an N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group. It has a role as an antiemetic, a cholinergic antagonist, a central nervous system depressant, a local anaesthetic and a H1-receptor antagonist.
71296160	-3.8257227 2.8055594 -2.1391582 -0.22755349 -0.5636892 -8.988535 -8.388863 0.46343744 2.0674124 2.4251912 5.9780173 -7.8288527 -1.3027792 15.200807 8.653989 -1.5664943 7.6387973 0.10348965 -15.216062 6.888008 -3.3405368 -6.939621 -0.81164503 -4.855204 -0.82043505 0.118263006 -1.7481644 11.106902 -1.1487525 -2.3753672 2.1795375 -2.3654673 6.12078 5.296457 3.7447073 2.67449 0.73962814 3.4793751 0.8525932 -3.965509 -0.895465 2.8366385 -0.18098682 -7.4909935 4.8937106 -7.2982893 7.402677 -6.652629 3.237494 7.5396194 8.176802 -3.0508838 6.260478 4.2568097 0.5729742 2.9288352 -6.7658567 -5.0880294 -4.4902353 -2.5363019 -1.131351 -4.145793 -4.8897014 5.1843243 0.24971247 -2.9325347 1.9033937 4.6693506 1.2812014 3.074831 1.6526896 -3.0540078 -0.98038554 1.7873126 -1.369931 -4.2894216 -7.5299873 14.086542 8.401649 8.28787 -1.7217817 -4.9136057 1.8051937 0.27367428 2.0317192 -2.9982474 -1.65436 -5.1343184 11.692921 -4.858442 -1.4956563 -4.148464 0.98572135 -0.7371567 2.0726302 1.0805819 2.457418 0.80523443 -1.6160339 -1.7936505 -0.49763414 -8.684194 -8.626712 -1.8281496 6.7385154 4.620423 2.4005601 -7.0225406 2.7297144 -0.8493893 -4.804102 0.25091785 -3.401896 0.098574504 10.37861 -5.10029 -0.030741557 -1.4783555 6.302656 6.6844034 6.1272407 1.0611571 -5.5903707 -2.7205155 8.810716 -11.44138 9.26453 4.3675733 -7.9854484 4.6142383 3.5692096 3.5260963 -9.354547 5.055507 14.204044 6.6430297 -0.85235614 -2.2771168 2.5743673 11.536718 -2.817217 -3.2926943 -2.714145 5.9034433 11.156208 -5.6463346 -0.6055561 1.8000326 -7.195668 -0.16567792 7.594644 -2.832253 -15.131622 3.875503 -4.2322326 3.1304305 8.234739 1.317741 1.4505247 -8.674708 -6.937653 1.3968612 -1.2341341 -4.97972 10.678026 -3.8806796 12.814433 7.209886 -5.993818 -4.9037995 1.601019 4.871615 6.779179 -1.9238902 1.6505356 -0.8012767 3.3800645 2.513198 -3.4095232 3.6817307 2.973967 -0.44697082 -8.514076 -4.5731077 3.8434756 -3.1427152 -6.9068213 3.8750982 3.209542 2.1598895 2.4005823 -2.225747 -0.28663856 2.3323576 -5.8779655 -1.2902296 3.6159694 -3.9369392 -0.39507353 0.3343492 2.2812784 -7.902076 1.6622881 6.114876 0.3601829 -0.55727893 -0.87311983 -2.6696458 4.8537455 3.1701965 -3.919517 5.057004 0.048484057 -3.1901355 2.2480094 2.513291 -0.49557424 5.8824196 -2.2339854 -4.9426594 3.1212256 -10.0529785 -5.0546913 -0.2874874 -5.8139358 -4.787973 6.441006 -3.400894 3.3355684 -4.4425883 6.521749 9.27069 3.9564738 -1.8020183 -3.0819843 -0.48948407 -0.55768615 1.3931454 -3.093532 -4.3623424 0.07616779 -8.090407 -7.569225 0.10834809 2.791485 -1.8221412 4.445762 -1.3809655 -5.0259056 -1.6442978 1.5943516 6.0766263 5.263225 1.3366792 -2.5543003 0.23709488 3.9166803 -9.01226 1.122732 -5.9814262 -2.955738 -5.19711 -4.4665995 4.4553666 -7.719592 -0.25617534 -2.69242 0.08127157 0.99023676 6.745834 5.1142106 -6.091759 -0.13168968 9.719384 12.027005 -1.9669948 6.0652437 5.058597 3.0193057 -1.1965361 -12.422435 -5.769279 -7.3069634 8.94506 6.7071543 -6.2897396 1.2011263 -0.7837872 8.509593 1.968999 -0.09169918 0.8932494 11.998455 -2.8664956 2.7030916 -6.5455036 3.1667209 -3.7104173 2.5041625 6.58043	11-hydroxy-O-methylsterigmatocystin is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of the parent sterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a sterigmatocystin.
147394	-2.3692439 7.876879 0.09168717 -1.910449 0.38464537 -16.622873 -4.462901 0.19235629 4.768775 2.795225 6.7870216 -9.487997 -3.479464 15.000659 7.949623 -0.44055656 7.6326327 -2.5611172 -20.966928 10.575606 -4.725757 -11.433984 -4.43593 -7.617136 -3.9631708 1.5794208 0.4582004 11.577596 -0.95290697 -3.4602551 2.1409929 -1.3511398 6.345829 8.564383 8.263982 2.694559 -1.264296 6.041809 0.4379548 -3.8396816 -6.7533593 4.470769 -0.58146846 -5.8568206 1.9747193 -5.2780943 7.263027 -2.5235019 1.8895638 13.989789 8.56485 -2.3449998 7.610115 3.1171184 4.9113955 3.3443913 -7.766453 0.45440263 -4.57316 -2.1782253 -1.0372765 -4.470205 -4.357164 4.990234 -2.3999052 -3.5377648 3.0640495 4.3957095 -1.8329275 0.08433618 3.269911 1.9742796 -2.9275138 3.0188532 -0.24438266 -6.8066344 -14.037911 15.209942 7.033267 7.2350583 -1.5000038 -7.776628 -1.8546441 0.34942824 2.9703302 -2.7896228 1.8152835 -3.9895275 12.818707 -5.9729557 -1.8182933 -6.113083 -1.0873896 1.3133851 1.6336803 0.11600605 5.306461 2.6801867 -3.7126546 -1.713518 3.9572294 -9.150455 -13.166407 -1.9878391 9.522797 5.0075064 -1.3633862 -4.681243 2.9650068 1.4825308 -6.61301 -0.009703949 -0.45480508 -2.4760997 14.248883 -8.407609 -0.90542984 -0.14665827 6.847368 8.909912 8.8136835 1.484117 -9.798338 -3.3000724 10.832406 -16.218103 12.208634 7.613265 -10.358998 6.169407 1.6456425 2.723992 -12.535104 5.871534 19.95982 8.441992 2.0098789 -3.6248844 8.560091 13.855576 -7.1390877 -1.2260057 0.4810097 5.944792 17.75025 -8.988237 -5.962924 6.5162435 -11.32018 3.5380034 12.130915 -1.5963202 -17.754774 4.2047243 -3.1148853 4.9513397 13.727408 3.8742166 6.917868 -10.1694565 -10.815556 1.6470444 -4.923115 -3.5932696 9.517405 -3.8072069 21.97553 7.776839 -6.8546042 -5.669084 2.0174685 6.186524 9.381422 -4.011781 0.3769752 -1.2019113 7.667919 6.544035 -4.3346434 4.6754518 -1.3432065 -0.23408204 -13.410477 -4.052075 4.1231856 -4.3082023 -3.1589296 -1.5072497 1.013656 0.72267395 5.3755455 0.43256652 2.7328017 3.3816044 -6.4942117 2.8231568 5.4866805 -2.5016356 -0.13537274 0.11836833 3.7142878 -8.296711 5.321583 9.0854645 2.9458492 0.06345939 -4.3615522 -1.7320969 4.2778234 5.325915 -0.3437042 4.368125 -3.3268578 -4.322479 1.659333 4.629317 -1.0305965 3.90018 1.4389702 -6.02254 3.4951088 -9.80375 -5.186008 3.1482232 -6.6813173 -7.3280025 1.8123059 -1.6560521 3.5501099 -2.6117449 4.931191 8.880042 5.074198 -1.3636833 -5.1860633 -0.37226886 2.0816185 0.7598522 -5.577093 -6.2068157 -1.8538753 -7.9733505 -6.4910655 -0.7230549 4.9180183 -0.77097166 2.9306178 -3.0924325 -2.6517506 -0.7403682 2.9178765 8.818079 0.46333623 3.323038 -0.43437785 3.687015 2.9825816 -12.258597 -2.5530927 -2.9382286 -5.318176 -7.792007 -3.6796658 3.2257187 -7.28065 -1.5871532 2.4985044 2.067063 4.0336394 3.9607594 3.7381995 -3.1507313 0.6418359 9.895677 15.135329 3.9589539 4.282784 1.8777603 4.9687977 1.7003874 -10.689387 -8.447152 -5.785152 6.736502 10.31808 -9.506926 -0.4185176 -2.9715755 13.969649 2.9455 0.7754791 -1.5133287 15.8324585 -1.85846 4.0932875 -11.097697 2.263671 -5.12666 5.312244 7.812774	Hesperetin 7-O-beta-D-glucoside is a flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component. It has a role as a metabolite. It is a flavanone 7-O-beta-D-glucoside, a monomethoxyflavanone, a member of 3'-hydroxyflavanones, a dihydroxyflavanone, a monosaccharide derivative and a member of 4'-methoxyflavanones. It derives from a hesperetin.
49852400	-4.6809063 8.209696 3.715129 -1.2658852 0.0027363189 -26.528698 3.6922524 -0.48769152 14.984965 5.796257 -0.7285992 -6.040013 -11.017072 4.5220156 5.357865 -2.9533699 6.348588 -11.557134 -28.375946 14.017403 -7.600672 -20.729351 -14.147579 -7.61081 -10.196774 2.9217832 4.6947436 7.563526 1.4946927 -8.574907 2.425341 -2.2097836 4.935569 12.447716 19.996624 2.644127 -6.005017 12.744694 4.7452354 2.0782263 -13.397019 7.1393056 -1.762012 1.2878528 -4.926334 -0.2621483 -0.871273 8.299144 -2.7538283 26.395065 9.908436 -3.4209712 12.611887 3.5189943 20.473522 0.721009 -4.701368 13.0093775 -3.9242263 -3.0221221 7.176118 -9.177657 2.7123156 6.8536673 -10.252269 2.0248837 7.260941 5.352206 -0.4097148 -8.589015 2.4343138 6.378593 -15.79339 4.2851515 -0.9355024 -9.1188 -23.151722 13.155124 0.073952615 4.2209883 -14.043895 -11.192861 -7.6421013 5.095199 8.176231 -4.871087 9.877364 4.062898 10.348148 -3.5665708 -2.5615313 -0.029069848 -0.61150336 7.978025 -3.3924913 -4.993858 12.1860485 2.6941047 -0.5510289 -5.4512672 12.3383465 -1.8577107 -18.021475 -1.3407516 11.075959 4.1092367 -3.9308236 0.31616002 1.7367054 7.5904527 -10.245221 6.605727 2.9631488 -2.0166302 17.557283 -12.685905 -4.1140447 8.876364 13.001085 10.73352 10.85048 3.5600681 -13.197468 -6.2374725 9.508113 -23.784262 22.30203 11.590438 -16.192541 11.314303 0.6315006 7.224053 -17.555464 21.74089 27.396257 4.9077578 5.6416306 -3.9189372 23.272041 17.49138 -8.649165 -1.2285327 3.9939034 6.728087 28.346283 -12.670338 -9.840154 20.919605 -15.537338 2.137685 10.323158 4.348387 -12.407531 5.6150436 1.4144117 6.3725443 23.865223 11.822493 25.554348 -6.486822 -25.571407 1.0546528 -11.741381 -1.44027 7.17185 -4.7247286 35.71687 11.426244 -15.831597 -0.33701134 10.496065 14.27151 11.479125 -1.4606225 -3.7843337 0.14875837 19.387102 18.324444 -5.4629316 -2.8987036 -11.951825 2.0376422 -14.41139 0.91741115 2.0586588 -3.588769 1.9099714 -9.8641815 4.1919756 -0.94579506 10.881261 6.609001 4.9913325 7.5287313 1.0166628 8.669681 4.0266733 2.3443651 3.050394 2.2193308 -1.592706 -2.694482 6.654579 17.715595 4.9809117 -1.0774416 -0.30694258 1.1856937 0.099235356 9.69463 2.7867806 -3.0910783 -8.498067 -4.0587378 -4.328331 11.483527 -4.5755568 -1.2177002 6.9182243 -6.3813334 -2.3189898 0.5939167 -3.9224696 12.397213 -5.892136 -11.386779 -12.010448 5.481613 3.9773598 6.9023805 -0.27356744 3.7774646 1.3764296 1.1931734 -2.391956 3.0312424 12.386248 -1.1794523 -17.346497 -8.070557 -3.6088893 -1.0712314 -1.755033 -3.152677 9.645679 1.319434 2.8834567 -8.640014 -4.464225 -3.1881816 5.7683406 4.656464 -7.8968296 8.010661 6.8987236 11.021345 1.5757608 -18.277248 -6.901471 4.5113153 -8.008327 -8.239342 2.3393102 -1.4855204 1.6636658 -4.499056 9.24764 7.599939 13.505802 -3.4513938 0.69790846 1.1034702 3.5735245 3.0364966 18.3557 17.133305 -3.2007625 -8.328744 8.990468 8.851686 -1.3394275 -2.499577 4.9393125 0.38835025 12.08629 -11.740297 -6.6325607 -4.1132393 15.097589 4.233897 9.550639 -10.154549 22.374922 -3.042242 4.298588 -20.93763 -3.6252875 -5.309879 11.739305 5.574787	Beta-D-GlcpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GlcpNAc is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a glucosamine oligosaccharide.
299	-0.17360528 6.7729278 -3.7637475 1.4933294 -5.4379 -0.06883149 -5.66576 -6.286601 1.4796048 -0.005422801 9.406497 -1.0662701 0.40522987 -1.3267453 2.179659 2.3086252 7.760847 -3.437574 -14.9721365 7.0926046 -5.593823 -10.494987 -0.46825767 3.3370883 -6.782198 3.3425477 -6.122007 6.3241367 7.1619167 -8.56295 -7.7685847 -6.086116 7.145819 11.780671 5.074031 3.640842 0.27296567 3.9157112 4.587827 -0.35189468 -6.8200245 -4.0484943 9.554263 -8.794245 -2.2710524 -3.3004682 -0.16118945 -6.65878 -7.018915 -3.4600432 4.381045 -2.108293 8.636252 1.7655896 7.7888827 16.524302 -8.317467 1.3003657 -4.652668 -0.50043225 8.060491 -0.27717993 -1.095748 11.642638 -4.2967825 -0.34706026 7.187283 8.015974 -1.0277178 0.991704 -3.3823016 8.671313 -4.760498 -3.059719 1.1733674 0.09115767 7.848835 4.0070157 6.351514 7.670355 3.5149887 -1.6490004 1.5546362 5.531011 -0.026458487 -8.741166 0.5712738 1.8187897 7.623582 1.1290443 5.250659 -2.975991 -0.33969957 1.1659583 -3.5723264 9.136826 -1.4730922 2.1775966 -9.634497 -2.860908 9.710309 -3.079709 -5.8878083 -1.7569658 6.177084 2.6863768 1.9745148 -1.6021662 -6.509449 9.523783 -2.466002 -1.4937321 3.2001977 -5.4033074 0.9556156 1.905725 0.43490735 -2.48426 -2.6208107 1.2832811 -0.29582968 -8.622008 -6.2496715 -1.1607348 2.07482 -2.4382005 4.6406736 0.31672525 0.08398652 4.1329083 -0.054945648 -6.027282 -9.826892 10.131997 9.601981 5.4082413 3.9302871 0.121458784 9.233896 -1.4301586 4.9294457 1.1489482 0.6903865 -2.723629 1.4020553 -8.658862 -9.878568 6.986037 -0.4014597 -3.4832225 -2.7748466 -0.93285006 -1.8758577 -0.5775813 4.3157387 2.2807405 9.913604 -0.46473265 -6.8529873 -1.0437325 2.564451 -0.8225076 -4.112011 2.1034272 -8.325621 -5.183412 17.04577 3.525807 -13.028922 -1.6637734 -5.989534 0.24570915 2.5851104 -4.2163415 4.6101675 -8.5624895 0.44063574 -6.2711773 0.6838558 1.417778 -2.0595756 3.9649014 -6.7875905 -3.4824214 4.0776057 5.3622146 -15.430151 9.170423 3.0643241 -1.0854465 10.776152 5.6027994 0.24390703 -3.9504025 4.18128 -0.6302911 12.901363 -7.630562 0.72793907 -1.434169 2.1989336 -2.3116968 5.9012527 4.6788616 3.3719304 0.34576374 1.8011899 -3.5141597 2.4961731 0.37289137 -6.8082957 8.047721 4.539436 -7.244721 10.390584 -3.6661649 -6.366307 0.57330036 -0.7640159 10.443529 10.076903 -12.380488 -0.8383191 0.68809855 -1.6792637 -3.4648156 0.74722594 -11.632658 7.662274 1.1163057 7.4604664 6.683841 5.4748874 -0.26713228 1.0793692 3.1394002 3.3925514 1.0957832 -5.857986 2.259108 -2.8517027 -2.2416468 -3.6392732 10.566129 -12.767382 -8.463382 4.811187 2.117921 -9.513466 -9.489962 0.50227326 0.12275657 0.1977831 0.36847445 -1.3846747 1.4605924 2.6212108 5.7817845 3.1471338 -0.30820346 -2.5879464 4.308274 -0.27285653 3.5297945 -2.1399307 -9.707898 0.9447341 -2.5372145 2.4956045 -4.7053885 1.0955613 -2.073707 -0.4502031 8.945029 10.974015 -7.9610796 0.93705446 9.376231 -5.204021 -3.4708643 -7.7304645 -6.943951 -1.8585652 4.85818 0.33784825 1.7995584 -8.842719 2.3882163 -0.14416918 -0.6586005 4.676174 1.778027 3.911485 -4.3619637 5.9351435 1.2074344 7.653394 7.3752284 2.2156544 0.10931125	Chlordecone is an organochlorine compound with insecticidal activity. It has a role as a persistent organic pollutant and an insecticide. It is an organochlorine compound and a cyclic ketone.
11027987	-3.378205 9.003949 5.3659267 -0.3317096 1.1108854 -25.42624 2.8154416 -0.8481963 15.45432 5.366735 -0.9987725 -6.769689 -11.627401 8.014476 6.0463915 -2.9716833 6.5199523 -10.879989 -29.993946 13.9002495 -6.893421 -19.416311 -13.9714985 -6.664463 -11.474094 3.1879423 3.4263465 7.227292 2.1638868 -7.9391375 2.6807625 -2.0154107 4.4088764 11.198294 21.130714 0.65026724 -6.1973658 12.446878 3.5395901 0.41794193 -14.198508 5.0080028 -2.0797162 1.8272607 -4.177796 0.4827569 -0.7798534 8.5398855 -1.5238715 26.271612 9.003042 -3.5822322 12.423178 1.5314543 19.237253 0.38725948 -4.726925 12.057488 -4.1310983 -2.7228746 5.8404655 -9.368538 1.5947089 6.7084227 -7.7930436 -0.015222073 5.437951 5.234607 -1.6461512 -9.944102 1.6426109 6.0703273 -12.345162 5.5136175 0.5797429 -7.847579 -20.646639 14.047773 -1.618398 2.6088707 -11.281608 -9.709089 -6.7601185 3.4897344 6.482922 -2.6379187 11.8643055 3.3905933 9.778668 -4.439964 -1.5154766 -0.74163103 -0.14332536 4.555501 -1.8274856 -5.7626977 11.5161085 3.9037216 -0.24630652 -4.5976844 11.663539 -0.6802813 -17.413654 -0.7694577 11.6845875 4.9742713 -1.1210829 2.607461 2.6469789 5.851186 -9.244237 7.4226685 5.10943 -2.9750216 18.19434 -12.13079 -5.404693 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.743359 -4.9457946 7.650072 -24.009031 19.745205 10.325375 -15.596883 10.63418 -0.13913971 6.0221252 -15.0780115 19.75004 26.946945 5.446705 6.905393 -4.0075974 19.731468 16.955717 -9.737085 0.25156915 4.9870853 5.374307 27.888088 -9.403197 -10.18124 20.068684 -15.832392 2.7659144 11.690462 4.785335 -12.474125 5.0855894 -0.02938132 7.5545497 22.83828 12.224643 24.607897 -5.840625 -22.872034 1.501156 -10.8233 -1.3619893 7.462716 -3.439642 35.137386 9.552129 -13.006109 0.07958076 10.114422 13.9606085 10.627421 -3.137255 -3.6944222 1.337164 16.745966 15.7678795 -3.860646 -1.6728168 -13.267673 2.6065028 -12.812602 0.25469372 1.8054115 -4.5890102 4.263226 -10.624172 3.695571 -1.6607089 9.065586 6.6810913 3.1857836 8.01862 1.1015055 9.811495 2.2003353 1.8127186 2.684463 2.523518 0.643739 -2.0770755 6.7381644 16.179682 6.375933 -1.4854949 -2.8390377 0.45269817 -0.38497066 9.937104 3.1322536 -2.8122106 -9.588507 -4.571886 -6.574162 10.725505 -3.2950535 0.4638806 6.6835485 -8.169264 -2.6617258 -1.2771404 -1.2457343 12.15839 -4.942345 -12.155212 -12.187093 3.441174 5.717198 5.4120045 0.48984557 2.8246908 3.2684896 2.451662 -3.3768036 1.5500904 13.874312 -0.7299575 -16.94214 -7.776946 -4.601937 -2.4676204 -1.4848163 -2.5791008 10.932324 3.03991 1.7972953 -9.004241 -3.2135124 -2.495034 4.314994 4.524145 -7.9857345 7.3830314 8.565901 11.090893 0.0994222 -18.462204 -8.657503 4.5258384 -9.023318 -7.8240223 3.2131672 -1.0046694 2.3559644 -5.1434884 9.414593 6.3586454 11.924393 -2.280637 0.96544415 1.3836347 1.5661484 1.1663307 18.87986 18.494148 -1.6546211 -8.551451 9.303061 8.265415 0.86419076 -3.8250422 2.7315688 -0.18639533 12.355228 -11.248758 -7.202732 -5.327053 15.041203 4.737291 6.1199217 -7.711397 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.610439 10.4208355 5.3474245	Beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-D-Glcp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a lactose and a beta-D-GlcpNAc-(1->6)-beta-D-Galp.
444234	-1.308327 1.1109458 -0.30826515 0.0759203 0.71612847 -1.1063615 -1.5438417 0.140705 -0.9470012 0.32847455 0.36696136 -0.7612257 1.3247821 1.6367315 1.2486215 -0.562723 -0.2205649 0.7244348 -1.7164671 1.2590798 -1.801271 0.093628936 -0.9707436 -0.9380793 -0.3223204 0.69528055 -1.3062043 0.124684766 -0.47911286 -0.6688986 -0.46043676 -0.56643677 1.5040089 0.28571987 0.39310783 0.47420165 0.7205895 0.29264283 0.6466542 0.34205768 -0.20456077 -1.0091652 -0.7912401 -0.3236982 -0.07921661 -0.15028219 1.531421 -0.6931514 -0.9168637 0.32589737 1.2202119 -0.79923433 1.4438517 0.6392637 0.19040939 -0.66092014 -0.4535675 -0.8492133 -2.0840034 0.38425925 -0.57188857 -0.039932672 0.6012127 0.43266338 -0.62760115 0.67774236 -1.4524845 0.40167376 -0.7016621 0.061168835 -0.22072643 2.297349 -0.8067921 -1.2001585 -0.76889575 0.4327704 -1.1398354 -0.5412579 0.9803224 2.145287 0.9254275 0.2424729 0.41348857 0.74521774 -1.0574956 -0.41278306 0.9980332 -0.005099125 0.6335181 0.40678784 -1.2260345 -1.1217601 -0.123909384 0.25476855 -0.29188868 0.95438874 -0.97770226 -0.0258714 -1.4899147 -0.47864932 -0.4281525 -0.8108304 -1.1735445 -0.90009195 1.6036905 -1.1195064 1.1832483 -0.79416394 -0.045935094 1.1793654 0.33045784 -1.9781995 -0.9300918 -0.13721782 1.6969737 -0.723112 1.8864014 -0.19241051 0.70436627 1.0651736 1.0171152 -1.0644917 -1.9258655 0.0730267 1.9039732 -1.6618671 2.323869 0.09732111 1.111614 0.12388154 1.422914 -0.117877305 -1.3328602 0.6497223 1.7864016 0.4759854 -0.040838886 -1.79598 0.6844248 1.2421526 -0.7336471 -0.19558866 1.2999991 1.3699878 1.6048056 -0.549095 0.2887571 0.1259499 -1.7455767 0.87694365 0.88012934 0.12105696 -3.7884526 -0.4296388 -0.21290608 -0.983541 1.5649391 -0.07247752 0.6332688 -1.6218475 0.43071067 0.48403466 -1.6752858 -0.45462227 1.8800377 -1.5498427 1.5656233 0.91788405 0.3017663 -0.0937419 -1.2608211 -0.89235437 0.918418 -0.9099307 1.2890489 -0.95856726 0.4436251 -0.17396578 -0.49818406 -0.6728412 1.878287 -0.5861314 -0.08367075 -1.516347 2.2709117 -1.7895033 -2.4426906 0.9281445 0.09669216 -0.28885818 3.508995 0.68103886 -1.1639276 -0.70491767 -1.642117 -0.085046805 0.55528337 -0.7408335 -0.09390608 -0.9647702 0.9825704 -2.3033843 1.3470833 0.24618948 -0.43917823 0.82044756 0.14978606 -0.018580738 1.1330609 1.400102 -0.18803711 2.521453 1.1794297 0.776448 2.174244 0.56553435 -0.67707324 1.3570635 -0.2878679 -0.947217 1.6757988 -2.5531886 -0.7693097 -1.2865993 -2.0868807 -0.15484044 0.78584373 -1.6162415 0.8887651 -0.75693697 -0.78574985 1.8582948 0.73186755 -0.6555514 0.6932742 -0.42550033 -0.22291787 0.5665216 0.6991008 0.8596613 1.2062682 -1.8321354 -0.85884744 -0.44039133 -0.20353465 -0.96947193 0.72651434 0.032227665 -1.2610567 0.7489608 0.7971852 1.6722834 1.210607 0.63620716 -1.1253875 0.005649003 0.95822364 -2.239561 0.82452387 -1.0386709 -0.68330574 -0.2768907 -1.4508133 0.30169746 -1.8856716 -0.4277499 0.0047655143 0.59379244 1.5628712 1.353601 0.72430694 -0.17641485 0.27195972 2.0432882 2.2726488 -1.9146913 2.0036466 1.5290369 -0.840541 -0.81089324 -0.6919754 -2.031191 -2.2597187 1.7277559 1.7713447 -1.3340887 0.2965053 0.25510842 0.8566124 -1.0926703 1.1730044 0.3423266 0.69916666 -1.7051234 0.06830651 0.06313595 -0.5195948 0.30854517 1.2995504 -0.2502141	Imidazolium cation is an imidazolium ion that is the cation resulting from protonation at the 3-position of 1H-imidazole. It is a conjugate acid of a 1H-imidazole.
71581261	9.547953 28.647762 5.5379477 -11.171949 4.9076333 -28.67002 -9.778678 14.352018 -6.4332404 21.225445 29.847939 -19.286852 4.489198 11.416521 8.700743 -10.804382 13.829783 6.778081 -44.26465 16.745169 -18.050646 -16.82568 -17.060034 -23.914274 -21.857994 12.671188 5.91818 29.217793 -11.458257 -18.789528 0.4211509 -5.91926 -1.337196 18.778463 34.32817 15.36046 4.231063 27.700974 0.51147485 8.243808 -8.615586 -10.358805 -7.947885 -9.094883 -27.184752 3.2395124 7.2399716 2.0266595 -5.8379617 14.098537 29.025696 6.5394635 20.131414 17.182228 20.421509 -11.484805 -0.25167802 0.953349 -7.4643364 -17.722567 5.032769 -22.102648 9.309457 29.479599 -1.3317363 0.033329435 7.663656 1.7721786 10.401622 -9.024721 5.687835 4.042793 -23.668251 10.439268 -0.813308 7.7406816 -20.278336 19.020592 10.644031 8.575796 -11.498361 -6.9862337 3.052873 21.71926 4.4101405 -2.8062365 9.806712 4.5319705 27.015713 -20.725237 -1.6329441 1.2825637 17.533566 -0.5199522 -9.081064 -2.2898097 12.6737795 -0.9820952 7.7281604 8.02375 14.495504 10.003163 -17.24319 -2.1929557 -9.7663145 4.681571 1.174585 1.6146256 13.20688 29.306524 -22.321049 -2.5128772 -23.987898 -8.906737 11.905704 0.5242773 -13.109866 11.144648 20.246859 22.811237 32.766937 -1.0926368 -19.076263 1.2704141 22.998804 -42.48609 37.99029 29.453379 -10.408003 33.07755 23.1331 -8.710172 -21.699192 21.243093 35.353535 -5.1071577 12.465547 -0.14811863 37.262634 21.464998 -3.9697037 -5.3923306 9.267272 20.620714 35.581665 -38.067993 -11.098726 36.753742 -32.29868 1.988393 14.748065 -2.5609422 -34.078854 6.6047087 -10.92655 7.6792645 17.71117 29.486538 38.746925 -15.808842 -24.424644 8.066969 -23.041271 -14.104629 19.899 -8.157696 30.319828 23.372093 -17.94605 3.6698008 6.011692 18.426537 11.425942 -2.0099428 2.0844982 -2.9213352 36.12595 10.746297 -9.377909 -7.4676895 1.1844045 1.254275 -10.353463 -2.5902112 23.769802 3.6715755 -5.9269185 -7.112773 7.6071663 5.660836 16.546875 21.910603 4.8134656 -6.879156 -0.86104155 14.979662 9.728139 0.8599646 4.493896 1.7509508 -6.455096 -7.697708 14.430716 13.822888 7.893392 -2.9128578 2.9673052 -10.6552 14.697358 8.520673 -0.25590426 8.415283 9.906074 -7.390047 5.834314 7.5654235 -2.4238355 -0.23610961 18.269785 -6.845856 -8.422634 2.6903062 -14.756649 11.230787 -33.736835 -3.3946745 -15.876856 -1.71162 -3.5439696 4.1548796 6.2572293 13.7087145 -7.279878 -11.3369055 2.3588858 2.6171103 28.689522 -7.168413 -13.067949 -12.580369 2.3992155 -1.6951529 0.68052435 -7.6383605 10.2211685 4.3165545 -1.7159946 -8.254205 -8.011085 14.359843 23.955742 10.072149 3.7969263 2.7792604 3.4323099 1.3347291 15.147672 -22.43566 -16.796606 -9.718289 2.3006148 -13.8002 -9.798609 -7.277942 8.521779 -2.0391934 17.237635 -2.3147302 18.470013 -8.777043 -6.7025795 3.6271071 11.382883 -0.2651091 17.509932 21.255655 -4.1523466 -9.79534 10.146535 -3.7547348 -6.2166142 2.0044158 -12.258045 4.1411343 19.79638 0.6448494 1.6334225 -12.548626 16.348253 3.9730875 17.306953 -2.660936 19.651953 -6.2671 8.145431 -16.537558 0.7362909 9.481594 6.319362 8.047006	(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-).
134814695	3.2301095 11.411127 -3.3466492 -24.555025 -11.755508 -16.181675 -8.205157 13.224616 -5.499551 22.427792 17.903843 -15.241867 13.895715 10.0884 10.820237 -20.889343 12.827739 0.5958754 -39.37866 -12.48259 -2.0098832 -19.607838 -15.251529 -27.633083 -14.770387 -0.80454123 8.990197 44.872185 -13.510344 -19.459534 -5.2333355 -2.0094237 8.179799 9.897861 32.817505 12.75988 -2.0217228 16.80744 1.7886698 2.168079 9.734758 -8.917241 -0.79637015 -19.565842 -23.477358 10.752425 0.0946361 6.4947367 -5.736598 18.846392 23.950962 -11.025702 26.67404 24.024818 21.307154 -8.693924 -9.543948 -5.591726 -5.626813 -17.940521 15.807792 -19.936714 2.1773465 30.455755 -13.261004 10.965821 9.623349 -8.096121 22.4009 -4.699462 14.36378 13.858492 -34.065704 7.0468698 -9.739881 -0.1071405 -24.420479 10.474006 10.857895 -11.647179 -20.190466 -4.254838 -9.994813 12.038599 6.6380334 -0.4247204 7.2825327 -3.2724423 19.804096 -7.340204 -3.8737636 10.09535 24.558428 4.8707385 -2.8222547 -2.5242364 20.014835 1.258725 11.100748 -5.556425 12.68352 -2.2187574 -24.459599 -12.0354 -10.890516 13.598708 -2.7244294 -6.2198997 16.581978 14.22159 -13.609863 8.942191 -28.338522 -4.791752 -2.1857781 -13.38175 -13.686553 10.179628 20.230331 34.678898 29.937044 3.6271412 18.15621 8.9568405 6.775801 -48.774242 29.932575 28.454075 -9.301086 26.839575 16.73387 -5.564681 -28.56959 20.989702 32.678097 -4.2902675 1.0613077 7.991281 54.616104 28.70857 -21.00549 0.00042607635 -2.2565336 20.751606 24.537926 -64.59479 -9.257704 15.847738 -41.42219 6.20206 -11.478863 0.39242893 -43.7184 16.698317 11.362618 -3.0617843 22.994875 35.605663 49.251263 -19.043034 -46.369965 12.454476 -10.029223 -25.526 10.769814 -5.446196 14.8257885 30.559002 -24.394588 7.717152 14.791307 31.682304 -1.2693068 9.949345 -16.822773 -9.069652 36.09853 27.692377 -14.846077 -16.972334 -2.0694726 2.6314778 -25.085526 -2.9808416 23.467024 6.304917 -11.825135 -0.9233766 1.9733205 6.709297 4.7986727 38.53195 12.792663 -7.8642526 1.5278174 6.7129283 20.549822 2.981106 5.4939566 12.712953 -4.9130383 0.9173993 15.892097 20.566782 -1.315075 -6.433225 7.520703 -9.328585 9.2089405 6.4339414 -17.588701 9.165105 -1.9805629 -26.17414 10.526977 -5.147035 6.513052 -3.7161288 25.342787 -7.198712 -1.8113838 24.035786 -20.733133 15.562691 -36.38765 12.222258 -13.140534 7.2595134 -0.18096529 8.621061 3.4375844 8.809265 -11.901975 -16.417894 9.9822645 4.8909674 16.721529 -16.239763 -15.801178 -23.580849 -5.1605263 9.601163 -1.289382 -11.652004 -2.0237863 10.674184 0.7471236 -1.3163412 -10.597834 22.787006 10.872061 -1.4853802 -0.8775257 5.9718666 7.8924813 -3.6527088 15.927738 -23.390614 -10.619893 -6.698823 -6.8546886 -30.414923 -10.156336 0.49018002 3.1677678 17.932842 13.443742 10.596044 16.7955 -8.102108 -14.013263 -5.3915586 14.758665 9.689531 6.749178 26.42081 -1.1010225 -1.3140972 13.672276 2.218434 -26.97288 24.371971 -18.177273 -7.02934 21.638052 -6.784354 -5.757348 -8.349992 32.588406 22.185936 26.247192 8.6743355 20.68431 6.232096 0.43128288 -21.681316 4.3719983 10.965934 11.450794 7.5752544	Ditrans,polycis-dodecaprenyl phosphate-GalA(2-) is a monocarboxylic acid anion and organophosphate oxoanion resulting from the deprotonation of both the carboxy group and the phosphate group of ditrans,polycis-dodecaprenyl phosphate-GalA. The major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate-GalA.
56655569	5.402002 8.120527 -0.25726545 -8.7456875 -7.7907352 -13.549479 -5.8550787 2.157723 3.392487 8.851994 10.090165 -9.228087 -1.5254089 5.40823 0.5306368 -4.292507 9.644854 -0.153593 -21.73532 3.993607 -4.94305 -16.507092 -9.949133 -9.240235 -12.093947 3.0680892 1.0773559 20.922691 -3.138454 -12.217603 5.79963 -7.5267277 -4.4877844 12.435875 20.067604 1.1811028 -6.7204866 19.70032 -3.1771176 3.0169322 -7.62991 4.373389 8.169965 -8.71841 -10.786208 -7.943421 -2.7422705 4.8827357 -0.9041712 15.401686 15.427735 -5.8217854 10.231672 5.5444784 11.533349 0.3822358 -2.9119074 5.7747483 -4.0369554 -3.0774143 5.4904995 -16.102121 -1.3163282 28.314775 -3.8896935 1.1053528 7.6309876 1.4995003 7.181488 -5.516082 -6.801806 3.3654928 -15.795254 5.8547482 1.4590507 -1.5248778 -12.854364 16.447456 3.8843327 10.503835 -13.559547 -2.3633995 -1.332014 15.989373 3.4960537 -8.888384 7.92964 -1.7601804 23.394493 -9.179559 2.4953961 5.656025 -0.11998634 2.9397986 -5.508901 2.666979 7.633799 3.109557 2.1125007 -0.857963 9.430818 -6.668205 -13.790676 -0.23736393 -0.82890326 9.566406 -2.3889022 -11.964759 -2.5375957 16.269106 -8.311455 6.821705 -5.373276 -3.625986 13.628298 -5.9935865 -0.6180251 7.832251 12.642279 15.509688 8.802914 6.4614577 -7.237811 -1.9739319 10.663708 -29.14654 20.600895 14.759653 -2.1836267 15.707963 12.670858 -2.811733 -18.864061 14.202526 21.122957 2.8303778 7.077367 5.697401 24.38973 11.655257 -10.008447 -0.5912349 -4.444978 5.168699 14.802815 -23.50919 -10.683015 15.943769 -14.127484 -1.1757814 -1.4071813 1.8186674 -16.428448 6.814571 2.6257646 2.5302835 12.674058 15.126176 23.877842 -7.391119 -21.323528 3.307779 -9.429429 -11.345033 -2.6400127 -0.50940824 23.765488 17.361721 -19.702354 3.7893965 8.863035 20.17457 0.56495357 6.952106 -9.216042 -5.28282 14.853991 18.062687 -14.369728 -11.904674 -4.4383497 4.5050716 -16.32411 1.8091353 7.0749373 1.9836335 -8.8492 3.5532486 6.421444 8.249324 10.387375 16.17027 1.6045567 -2.0709672 8.048631 -0.8834319 12.003688 6.1694283 6.9636564 7.921645 -5.6344647 0.49044293 6.1261964 15.868688 6.2208514 -3.1400297 9.194218 2.3936255 4.2229066 8.826557 -1.6398994 -8.032636 -2.5143354 -17.808136 0.12234056 5.6607285 -4.5533695 -3.3166451 11.071537 2.02144 -1.0882102 1.0143138 -9.664407 7.717323 -17.002087 -3.7548084 -10.306197 5.114268 -2.4187894 14.877602 4.619905 4.620104 -2.536068 -5.4013586 3.0570264 5.967981 13.380351 -0.066645205 -12.932029 -8.322523 -4.879852 1.9131052 -1.0338404 0.30512363 0.23546387 -1.4858773 1.1512063 -0.23858699 -8.696317 -2.8279781 8.596278 -0.4720791 -6.268167 4.2221985 2.252413 5.776453 3.970455 -10.063302 -3.875874 1.4722546 -5.8356028 -4.4972005 -2.7485585 -6.2947607 0.8369287 -2.5599468 -0.64969873 -4.044165 12.30479 -5.5317593 -3.8437603 -10.075049 -0.30094966 12.0757475 9.489985 7.280353 -5.685477 -3.190754 4.260026 -5.281194 -16.783316 -4.4345617 -4.6843243 3.3133168 7.2384257 -4.2640777 -6.6341023 -5.376686 13.660552 8.263179 14.88369 -1.7280865 22.57262 -0.8383235 -0.97630924 -24.499163 4.1537023 -4.888283 6.715621 12.168022	Klymollin G is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle and an oxacycle. It derives from a hexadecanoic acid.
50901029	8.292376 20.65922 2.7030318 -10.684351 0.26585728 -29.575022 -10.854092 8.947411 2.2669508 14.1788225 13.894081 -20.190914 -11.752681 15.460948 4.3934245 -9.735281 15.623568 -1.3226624 -49.872093 16.419802 -19.111223 -26.90469 -20.699251 -21.794256 -21.971983 13.773251 2.2399654 30.978573 -4.99641 -19.345127 8.283049 -9.495808 1.1509799 22.315664 42.478416 0.99912965 -8.965284 31.99097 -2.3514755 7.15888 -24.062595 -0.9069493 5.5344496 -4.4641953 -17.396164 -7.681235 -0.009472638 5.755457 -2.2637453 36.636887 25.464022 -0.0896436 18.395247 5.952777 24.65791 -2.7847316 -6.142987 10.099183 -8.422303 0.1413804 6.082566 -26.140448 -3.4724116 32.02875 0.7559489 4.8939047 4.3293066 9.45739 10.184252 -16.577879 -3.3284602 2.5217884 -23.570543 13.999642 1.7957232 -11.7089205 -29.04521 35.83207 4.393521 14.6271515 -29.920626 -11.956032 -3.3941622 20.092955 11.022409 -10.138081 13.139206 -2.9753344 36.888264 -19.914936 1.3856288 5.4683685 4.3834424 5.6090317 -7.3607388 -3.836947 10.173284 0.02380327 7.0225716 1.329485 18.40263 -7.5274754 -29.746296 -0.55283046 5.75551 20.507875 -1.4133472 -8.886682 1.1523229 21.101849 -15.95173 14.98551 -4.929047 -5.3583083 27.883976 -17.309723 -4.6047106 13.0376625 29.225569 26.5087 25.103016 10.910434 -23.950788 -11.76037 21.627354 -56.81685 42.159225 22.82516 -14.146866 24.260593 18.390232 -2.9399426 -35.240227 35.867355 47.7429 7.186065 15.14809 -1.2199227 33.636467 27.668913 -15.985163 0.8781177 2.259231 16.023758 41.48645 -29.012737 -20.850424 40.346703 -29.113558 5.3288474 14.154858 4.5225577 -27.989902 10.686952 -9.467253 6.650628 33.437546 24.569923 46.360695 -16.883715 -42.57807 7.0085444 -23.539402 -14.695359 14.052853 -5.1325746 54.136932 33.236294 -25.506899 3.3122432 13.029782 30.317793 8.824127 4.481149 -12.491479 -0.91308284 26.351606 24.672512 -24.183123 -17.107067 -8.803025 5.3632693 -29.478756 2.1546643 12.714866 -1.6958456 -2.7848742 -8.563126 8.950621 10.761202 15.052774 27.586115 5.2515078 6.90159 -0.32154652 7.365154 9.185412 7.0785503 11.406171 10.491654 -3.5682013 -8.059603 14.107389 33.62336 12.225723 -7.6063747 0.8111425 0.71579826 1.5207716 17.551027 -2.8747373 -9.499516 -1.5522442 -22.173944 -2.5651453 11.079067 -6.7108746 -10.742259 11.748687 -11.129286 -2.5810957 -1.0286393 -13.400405 13.547427 -32.560112 -10.96822 -21.95312 0.77075607 -2.073736 15.239463 0.7987034 6.424204 3.1801608 -3.5627728 -4.3477807 6.058326 29.010149 -1.5103552 -24.749804 -13.637686 -11.259784 -13.645345 -6.598186 -3.2182896 11.638869 6.400536 12.386989 -11.37176 -14.825681 -0.34730333 20.012657 8.786066 -8.46635 11.711715 8.366203 13.299701 14.274101 -33.691174 -18.918793 -5.277755 -16.528572 -10.6053705 -6.1748753 -7.373408 2.364961 -6.3372746 5.2481546 -6.6778812 30.87259 3.3396635 -3.9026263 -12.42108 6.8720546 10.450008 26.867016 21.788183 -8.499265 -13.695877 13.256848 -2.3690574 -20.610016 -12.997163 -6.66219 7.185982 22.169395 -10.285912 -7.714232 -18.208225 29.44683 14.38748 16.692411 -1.9778891 35.525394 -1.0621846 8.797936 -36.86049 7.9930744 -11.745186 7.544584 18.961031	Ipomotaoside B is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative and a dodecanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
136351794	1.9445075 5.369148 0.3679783 -4.078835 -2.6954982 -8.439594 -5.224285 3.0199509 -4.4061675 4.2470837 6.6895013 -4.4150085 3.0326352 1.5471988 2.1401656 -3.9666345 2.987352 0.38905588 -7.222346 3.4687004 -3.1115134 -4.172964 -0.45768744 -7.164317 -2.6497128 -0.22059867 3.2818532 6.9085712 -2.7681446 -5.671071 -3.9311733 -2.0667484 1.3472941 2.5893815 3.6364381 4.943103 2.6836278 2.0508134 1.5937192 4.928289 -1.904656 0.7201501 1.1334721 -2.315295 -1.7512952 2.0542674 2.6902504 -2.081703 -3.256215 -0.93028635 6.9489355 1.2521977 1.2327663 3.9032807 -0.039150074 -0.34315452 -2.7850134 -2.496637 -1.3415468 -0.3463867 1.472405 -0.83950186 -1.7214663 0.9940312 -2.260758 3.6696403 1.9644425 1.801742 1.494963 -1.1145451 4.239303 2.6441646 -5.290609 -1.3170629 -3.775025 -2.4287694 -6.0646443 2.9785159 4.134551 5.3209133 -0.5821005 -4.1698804 -0.13766646 2.3178248 0.28725487 -2.3545196 -3.554607 0.069762625 3.0029068 -0.061433252 -0.15754086 -2.1721432 1.0991379 2.1113715 -1.3150363 0.66781807 1.39165 -2.4538085 -6.1015377 -0.112330884 1.3307841 -3.4081287 -4.30912 -3.2992477 0.39961392 0.48327056 -1.3150282 -2.1856587 2.0801058 0.928596 -0.15147308 -1.4935656 -5.1239357 -3.141575 3.4381957 -1.6038318 0.50054127 2.9714904 2.1975515 5.2091093 3.8156216 -3.113102 0.03622207 -1.9364419 4.2249227 -5.315818 4.2684546 5.4115434 -0.84041345 0.96139455 3.2388587 -0.77614886 -6.8335567 2.3897805 5.0470815 2.275069 -1.2815187 -5.0196853 5.5437737 3.9070518 0.082050025 0.13178046 -1.084233 4.083248 7.4423847 -9.071516 -2.3704789 2.628568 -1.4152585 -0.013697505 2.635842 -2.8502765 -7.3962007 1.08885 1.8792481 -0.7616849 2.4492238 1.0607939 2.8426304 -3.7913198 -4.684862 2.035332 0.53857523 -1.7954797 4.1972837 -3.5444293 6.972356 5.0226927 -4.084182 -1.5104537 -1.073045 2.3174255 3.5313597 0.75196064 1.0165005 -1.0202835 5.5976295 2.1096604 -1.5568459 -1.7261822 6.300471 -2.1750793 -7.326805 -1.5627087 0.9196769 -0.09764569 -7.600491 1.7650099 -1.1447179 0.44247428 5.296519 2.2590363 2.0339487 -1.2819958 -3.0376065 1.3337443 6.579033 -1.2271692 0.7651393 -0.18508902 -1.624406 -3.4138398 0.3652992 3.6066806 -1.1009533 -1.4375931 3.5347986 -2.6926074 6.0460553 1.5596861 -1.0272624 4.7354336 2.5969677 -0.7469659 6.5253906 -1.6714724 -2.3489017 -2.0398993 2.5125813 -0.73867637 1.1736904 0.18022162 -6.142724 0.6203127 -6.370428 2.4398592 2.2856731 0.4557859 0.42151058 -0.44048095 1.5284437 6.386884 0.317459 -1.3415024 -0.46948248 -1.8883984 -1.6835872 -2.8031778 -1.3809249 -2.8869214 0.049312204 -2.1356826 -2.9494927 -0.7231676 0.23686332 -1.7614589 0.36557382 1.8883697 -3.5851796 2.3602624 3.4203568 3.5232534 0.9283294 0.15842798 -2.7592056 -1.3294685 4.133685 -2.0266483 0.6247162 -4.93049 0.8036179 -4.761535 -2.872057 -0.27409616 -4.2582507 1.0382814 2.2001677 1.3871976 1.7914084 0.010311164 0.31839645 0.025044233 3.83407 7.219409 2.865452 -0.13827677 1.888001 3.5605319 -1.0045549 -0.6992696 -6.320073 0.32771492 -2.4215946 1.6541927 1.3922846 -1.0318192 2.7772443 -0.42376524 2.4030845 1.9429431 5.1274056 1.3513154 1.7794302 -1.5974208 0.8392195 -2.227901 0.73500663 1.7203116 4.275363 3.6135273	2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(2-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phenol groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.
10404741	-0.6072877 2.642365 -2.8198967 -2.220974 -3.3601713 -4.951551 -6.132461 5.346005 -0.56473386 4.5466275 7.472673 -6.079297 1.0587934 13.327257 6.4761977 -1.5117698 12.6677475 -0.43472272 -15.330963 3.3162885 -6.200659 -6.609884 0.36525375 -6.1272893 -0.7419362 -3.0185194 0.34920046 12.199084 -4.4811587 -2.9785829 -1.3782488 -0.5926341 5.559283 5.863407 3.1190856 4.944856 3.467802 2.9144356 -0.23800483 -0.6637253 0.3022579 -0.043062896 0.17985186 -8.611909 2.6076307 -2.5335886 9.656366 -5.1701765 1.614709 6.932053 6.655644 0.6950713 6.6480265 5.2209496 -0.70580316 4.649188 -7.252259 -5.160861 -3.6212602 -2.2840178 0.4363879 -3.3250034 -1.1128129 4.4917107 -0.03628294 -0.33319652 2.9964092 2.7676935 2.697289 3.205777 2.2382276 -1.7059642 -2.148626 2.6460578 -2.502387 -2.5938501 -6.539533 11.014691 10.246184 7.7159104 -0.36051542 -3.9278815 2.8969636 0.7192832 0.6556793 -0.560471 -0.24176948 -1.699257 9.658928 -3.9497879 -2.7877524 -6.2836494 0.31469035 0.78848976 1.9325618 1.9030838 2.3572416 1.5938321 -3.079903 1.1822171 -1.093967 -6.547849 -5.9177446 -1.9637141 4.359786 2.2738192 0.34878436 -2.2050169 5.316935 -1.5224156 -6.2793107 -2.0099819 -5.6658816 -1.4649259 5.2284126 -4.5014195 -1.6006618 -3.0769978 4.783065 9.232592 4.1850977 -0.3939851 -4.9274955 -4.12447 7.05772 -7.853874 4.6488376 5.1489415 -4.6781745 5.1648827 3.281927 -0.8427614 -9.442516 2.6197243 10.700739 4.0938635 -3.485157 -4.538866 3.0825846 9.618444 -5.2217355 -4.6943665 -0.68547076 8.963185 11.553324 -7.4092956 -1.3244684 2.9192088 -10.282089 -0.70827806 6.8744545 -4.0932183 -16.596542 5.5539074 -2.8347104 1.0729536 3.6451285 3.7824059 1.1409416 -8.13601 -1.1488287 2.5304122 -2.391738 -6.6988354 7.11806 -1.744922 10.615077 6.9137716 -3.1439216 -6.0111837 -0.13744931 4.1794434 5.2193117 -3.6156986 2.0971572 -2.1977844 6.035226 0.2668474 -3.278922 4.3441505 6.7989683 -4.0829344 -6.4395504 -2.2978106 3.8276649 -2.3292332 -7.9894357 3.9216948 0.96313703 0.3988088 6.7166395 -1.7501036 -0.005201459 0.29070812 -4.26137 0.3855168 4.2090425 -3.8632965 -2.1025522 -1.2510707 0.37063152 -9.159216 3.1395855 3.474846 -3.859492 0.12328391 -1.0938238 -3.9630218 6.817322 1.0823979 -1.717791 8.150151 -0.07738511 -0.1624808 4.3020167 2.1278794 -0.5339777 5.678653 -1.3175085 -2.378702 2.1375263 -7.7574224 -5.642254 -2.501914 -8.093518 -1.4595568 7.9348044 -3.244771 4.376674 -5.2129846 5.3164773 8.87708 5.6750517 -1.6898963 -4.7247114 -1.2732984 -1.3399736 1.3086628 0.84329706 -5.1346855 2.783733 -6.470509 -4.231077 -1.6999938 1.9998068 1.3226029 4.0520687 0.23229979 -4.8471527 3.2452192 2.3218997 8.25288 6.544463 -0.0906961 -5.7734776 -1.4093322 4.4827695 -7.619145 1.9915079 -6.6383495 -0.4286203 -2.4902768 -5.613116 3.3800719 -9.417325 0.8347523 -0.42315173 0.5096318 2.4353979 6.466735 4.9329095 -4.7364383 -0.25663313 10.889267 10.886576 -4.08325 4.207962 8.6819 2.2320542 -1.9107385 -14.353635 -6.5206957 -9.311593 7.7461915 5.0116553 -6.682142 0.25389746 -2.1303809 9.837278 3.8344018 2.320821 1.8359601 11.459949 -2.63762 1.2672691 -5.661085 2.5248003 1.9857812 1.775425 3.0020795	Garciniaxanthone G is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound and a polyphenol.
16898	2.2188509 2.7136617 0.87805504 -6.717673 2.254918 -3.9719872 -1.8734025 6.1249337 -5.6256557 2.950913 4.2917724 -8.74246 1.0781775 -3.7272003 -2.2015905 -4.376494 -1.8090945 5.3561335 -8.132686 -1.1184419 -5.00031 -3.4026265 0.63782084 -13.385166 -1.5731341 8.017522 0.2893052 7.441618 -5.921033 -5.045127 0.71164376 -4.5879006 0.12066473 6.0998907 5.3734326 5.9470706 -5.644472 14.448228 -2.0228708 8.028777 -2.9523988 -8.757824 -0.22337463 -1.7522908 -10.088945 -0.34915438 -2.9757645 3.160129 -0.44383627 6.329675 6.3061647 3.873214 5.4340596 6.3580885 4.1309004 -7.185989 1.6731172 -1.9456186 1.4001946 -2.9312654 -1.8859624 -11.02137 0.9986241 12.453746 6.2590733 0.36160117 -1.4413399 -1.2184663 3.0069504 -2.045064 -0.17161196 -2.4480205 -3.9386964 5.9711185 -1.7205024 -0.33780935 -0.06948887 5.197773 0.9815322 0.85193765 -6.51118 -2.4993012 0.4664646 7.110882 2.1793985 -0.42587054 2.7237122 3.0508478 11.031621 -5.787447 2.597569 7.498674 5.675365 -0.98830426 1.2414303 -1.4047614 1.212103 -0.6895333 5.259178 7.778923 4.993871 4.5826964 -4.967636 -0.51615715 -8.993015 6.007104 1.7799598 1.9754003 3.6637232 8.89191 -4.1258254 6.87654 -7.543639 -1.8882085 0.83031106 -1.3357371 -0.3057344 4.0080023 5.5066614 9.602242 10.820813 4.262693 -7.4567227 -0.93799317 3.124646 -13.242885 5.9772654 9.521902 1.731594 5.2238264 11.187926 -7.3911667 -3.5912805 3.5946007 6.180197 -2.4107985 5.2404723 3.3507295 13.471476 -1.1697215 -7.087443 1.6816883 0.36821547 4.9589305 10.731513 -14.745319 -6.109059 10.61449 -7.69364 1.8987861 3.3499641 -0.6454612 -6.4608445 3.0064008 -5.7738037 3.9159422 6.2890363 10.301778 14.258583 -0.108167775 -9.837649 2.1084285 -5.875232 -7.1998296 7.3070865 1.1569248 5.9431434 9.648707 -4.3226266 7.2077165 4.1297297 8.140231 -1.2206286 1.0967526 -2.5202572 -0.6325294 13.4084425 4.810737 -12.684336 -12.885459 1.6784672 0.8957407 -4.7837057 1.6489023 7.769026 5.0126824 -2.7032216 0.46318978 5.221896 9.37877 2.894145 12.121962 -3.3174963 -0.61222446 -1.294849 1.5541775 0.87789726 7.367524 5.8593535 1.2887927 -7.752063 -0.9705509 3.138422 3.935133 0.87671727 -8.605067 1.2752237 0.5064376 0.0028545917 0.74460554 -4.2748632 -0.4341276 5.711886 -9.763397 1.6833886 -1.9269551 -8.2377 -2.226269 8.715994 -3.771567 -3.7671103 6.0028934 -5.736377 5.073426 -17.982546 2.2972205 -4.731687 0.67175853 -7.0357113 7.6166453 -0.53744847 1.5916435 -6.242329 -4.3224335 0.075972095 1.0270277 11.0995865 0.94971967 -4.081747 1.8109907 -1.2298132 -3.634886 3.022059 -1.7030717 2.910407 2.7700562 3.498979 -2.75389 -4.502051 6.7631965 6.1999846 -1.6684262 -2.2004788 2.1730497 1.1391789 -2.9058325 6.0650587 -7.4811068 -7.3139443 -5.0932236 1.2799745 -6.072994 -0.7447388 -4.315167 4.912099 -0.24725237 0.76141125 -8.047087 7.3794208 -3.0628304 -5.931224 -3.8946404 2.295659 3.159557 -0.39686757 10.4478655 -4.9353733 -4.306017 6.5494237 -4.889206 -5.9365616 -1.3992927 -2.2765157 -3.3590164 8.008858 3.6533487 1.8353779 -0.24090727 6.4244237 5.5607977 8.8537035 1.9693056 5.6093593 0.32720825 3.1706297 -7.554429 6.324081 -0.9550671 5.1582365 5.774961	Henicosanoic acid is a long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a henicosanoate.
71768081	25.800943 63.070766 -6.3200674 -3.3577838 16.921482 -68.41583 -22.23184 48.65566 46.084538 24.692638 31.716888 -50.019955 -7.575729 70.95128 18.694504 -6.8801956 25.430614 -1.8564891 -104.38943 47.42358 -39.961746 -39.244263 -63.271427 -20.885145 -44.106236 -2.251322 -12.73998 48.36806 -3.1936054 -44.297977 9.903433 15.023281 16.655365 26.600317 61.68551 2.7762582 11.831755 40.038597 1.391453 -28.999176 -27.430752 22.353714 -3.3751836 -20.497953 -36.852688 -2.7149055 16.735014 1.2888703 10.887086 18.708118 44.965405 -27.733324 24.498587 29.377716 34.622383 -24.230482 -11.050963 -21.329525 -38.45059 -24.900415 6.303104 -11.475767 18.484018 36.963844 -28.517614 -3.4967794 2.928607 18.469719 16.311394 5.083482 1.6032121 8.156637 -46.90239 14.772522 -3.7195144 7.1908712 -53.964924 46.430683 25.05239 25.884064 -16.305407 -31.012701 19.549402 26.604633 -15.793745 -4.113785 48.99834 8.588917 40.602207 -46.00736 -14.318022 -9.574268 14.521396 -2.6037307 -22.975546 3.0153937 32.39338 -13.453576 4.5682373 -11.953536 8.462322 -0.3644889 -52.11276 -3.5027246 30.011951 -3.557032 21.783237 -20.366755 7.0547485 50.881104 -37.086853 -3.2918541 -9.049125 -12.337013 58.347507 -16.90018 1.0041543 1.4525815 54.105644 29.828367 48.749706 -6.1609473 -88.69949 -5.6401205 47.245365 -58.983173 87.06453 28.101982 -9.519348 46.235245 24.344524 12.841791 -63.076454 59.689026 92.01482 10.138281 39.183624 -1.264683 51.791485 66.691154 12.985575 -14.155107 9.631499 34.9217 76.8807 -26.037617 -20.603273 79.67024 -63.44634 7.9019976 53.017906 7.15862 -88.10567 -6.986518 -17.404907 16.580584 65.0045 53.0745 47.735176 -31.415667 -32.086407 -10.97555 -85.938065 -12.361643 9.09902 -45.066 102.532616 30.484165 -31.80874 -16.052717 20.37316 -1.1668673 50.592697 -29.20132 9.923256 -13.895459 42.877937 11.339105 28.304256 28.026163 -7.8193855 4.652058 -2.930661 -16.74507 45.628597 -14.731709 -2.6885312 -16.710953 -0.69420004 -23.552805 51.956665 7.4467897 -1.7688605 -10.3806925 -20.083096 23.98475 -14.388492 -29.44816 -15.588975 1.8896344 2.151563 -28.832352 30.155363 39.4968 30.44452 22.07724 8.826576 -37.85385 30.070187 37.59177 21.362518 18.376638 -10.688473 39.64227 -6.566146 38.43107 15.736121 29.040827 6.385478 -22.189167 -13.004159 -74.361275 -24.71688 10.976256 -34.650055 -43.60316 -15.093693 -24.43418 20.375322 -27.516521 0.906935 32.592976 3.791168 2.2971585 -14.616918 6.8069396 44.2612 -2.8619657 -7.5858383 -19.35047 8.567537 -36.9027 -25.693787 -2.7455544 24.472506 -9.509759 10.030994 -22.3648 -8.419322 -15.761456 26.420221 28.055723 21.9367 -5.9485097 0.8861972 38.94777 -6.653097 -71.778 -20.288889 -12.425955 -22.55674 -12.638175 -14.506499 15.433602 -3.8247533 -19.285074 5.665203 4.4600534 -1.8836898 4.7185197 10.4846325 24.025476 26.02513 -21.199886 69.78673 7.3767204 18.620735 -35.204155 -4.636088 10.107056 14.298712 -36.883842 -14.88677 6.588479 14.316962 -54.95218 -8.859743 -27.618122 17.119184 -21.875483 5.65022 -19.700436 54.88771 -22.159271 3.9105852 -38.566376 -16.99222 11.896639 -3.5448365 17.526926	5'-AATTTAA-3' is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence AATTTAA.
3634	-0.0630579 6.420078 -2.654588 -3.656403 2.9432764 -3.8253407 -7.221454 4.088682 -6.5574155 5.1333013 6.151263 -7.026352 1.5520238 8.18509 4.0346103 -5.2240605 4.3256755 0.28728956 -11.162611 4.6432953 -5.6664667 -4.9823213 -2.2739263 -8.679454 -0.13998047 2.2028909 -0.07399237 6.7170954 -2.4703465 -6.6568537 -0.4847198 -1.0907307 1.1222802 5.303033 2.7856343 5.834372 -0.8717973 6.9579506 -0.2762186 1.1728234 -2.7325807 -1.1519892 0.37729484 -4.5738373 -1.9774867 1.0579717 7.777542 -3.9627337 -1.2285042 4.0639696 6.7681103 -0.56731343 4.238234 5.507784 -2.1989074 -2.506685 0.31835264 -5.404955 -5.2357874 -2.6374595 -1.1612498 -1.061741 1.3318745 4.2645283 -1.0416718 3.3287072 -0.6265619 0.8656548 -3.3566592 2.6156278 -0.36058244 -0.38478652 -3.739344 0.90448135 -2.4021866 -1.7340097 -2.2460346 6.9064317 8.739263 5.866973 0.29736042 -3.7629929 0.2191233 2.2163892 -0.25910133 0.21007782 3.0021276 0.027560264 10.027987 -2.9473805 -1.7533486 -2.5686972 -0.8111021 0.3559063 0.121833056 2.0546916 1.0244527 -0.2489844 -2.0266757 3.6449466 -1.8137413 -5.0244565 -6.4336567 -0.8632019 1.3927127 2.0430875 3.3261845 -3.2764833 1.4362735 3.7349844 -6.145894 -2.0459256 -8.073476 -4.911707 6.255507 -3.7229347 2.334731 4.4639025 0.12748504 9.469949 5.372216 -1.6570921 -6.4852543 -0.7505497 8.546986 -9.754497 8.015403 5.1949506 0.027853824 6.1346736 9.637437 -1.5062215 -9.491852 5.701042 9.920249 3.0872943 -1.1316617 -5.337719 4.4795465 6.7606945 -5.600046 0.37785792 -1.2630565 4.277643 8.524475 -7.1801744 -1.7375855 4.1544285 -7.601803 1.9058845 8.486589 -5.008621 -11.232944 3.4999793 -4.423445 -2.6251495 6.1558423 1.7148871 3.871191 -8.375385 -3.301991 -0.42216748 -8.908809 -4.228803 9.093901 -2.5853703 9.965928 6.9386153 -3.464788 -1.264796 1.0680248 1.6671114 7.7097206 0.09076661 1.7420222 -3.6239614 8.015201 2.6568823 -9.904269 -2.0670714 7.0895724 -0.09846291 -6.3074727 -2.0715692 4.6530385 -0.12093504 -5.0441513 5.5016956 -1.5345318 -0.34523374 7.6250877 0.4604617 -1.457845 0.97850513 -3.6767795 -2.6621556 1.5310699 0.16864997 -1.5074763 -0.6174263 1.8093978 -10.939916 1.4741249 3.2983062 0.5375081 0.7219924 1.0842927 -1.4413251 5.0650277 3.1804402 -3.5291293 9.31026 5.8454394 1.6233263 5.766004 2.1904197 -4.135068 3.7294538 -1.3726254 -3.885867 0.46504584 -6.759548 -6.389263 -1.1449076 -8.552149 -0.5093818 8.089097 -2.7761545 3.513432 -5.4540496 1.7383155 7.4916615 0.83655614 -4.155139 -1.0666451 1.7081788 -2.291323 -0.65579844 2.6720247 0.8528063 1.0093125 -5.572996 -1.3252696 0.114433095 -0.050532952 -1.6696318 6.2948856 0.0701667 -4.4389467 5.12379 3.895551 3.7303233 5.810032 -0.5938427 -5.211396 -3.1730368 5.5890584 -4.8260355 1.2205299 -9.059137 1.1770341 -4.825044 -6.7432156 3.473125 -2.5856893 1.1757417 1.0999801 1.1260083 3.9828017 5.8595157 3.2400417 -1.6592952 3.6896155 7.639237 11.485993 -3.464863 2.0672703 4.2310266 2.7145848 -2.4170635 -8.037687 -7.405164 -5.0445046 6.4252257 5.4434333 -1.2613746 6.7044263 -0.28991723 4.384297 0.27238068 3.1711586 2.6259518 7.150384 -2.0650032 4.000748 -7.0131826 3.3317957 4.478903 1.7725341 3.5865288	Hycanthone is a thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethanesulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as a schistosomicide drug and a mutagen. It derives from a lucanthone. It is a conjugate base of a hycanthone(1+).
44602409	2.9237447 8.341609 -4.397527 -2.362459 -3.9369328 -5.865597 -9.266176 4.545364 -4.5168114 8.492576 11.728307 -8.32235 -1.3161958 12.311448 4.1982255 -5.8473954 9.633713 0.5523625 -12.734741 8.263532 -10.340874 -3.5732682 -8.795672 -5.794105 -5.2886577 -1.0809703 -1.7496777 14.311784 -5.4269443 -9.126666 -4.23823 -1.3369981 0.76007307 7.674135 6.3107643 2.0641496 2.7803352 3.7387779 -3.9188747 -1.304863 -7.406801 3.116435 15.328587 -1.4539553 -8.600885 -2.786719 11.331207 -5.892705 -5.9648356 2.8132184 11.336134 -2.0267134 5.585787 3.8127723 -4.748764 5.4557357 -4.847002 -2.6265755 -8.249892 -1.0128042 4.9467764 -2.2546778 -3.5532546 10.257912 -4.771379 2.2471087 -1.2306182 2.787629 0.5536615 0.5151574 -4.645477 3.9173298 -3.9780035 -0.97027415 1.4348619 -5.4034204 -2.9569578 15.511911 8.386066 12.126926 -0.027377486 -5.532886 1.7905662 9.264213 -2.933229 -6.074866 3.7941175 -5.50221 18.016888 -7.0569096 2.8110828 -7.244784 -4.767638 2.1876042 -3.6739316 7.334976 -0.33432683 -1.5911353 -11.073757 0.8757037 -4.788606 -7.586937 -11.057743 0.25094315 9.308074 4.087094 -1.7414756 -10.728341 -3.431248 8.9758005 -8.856727 -1.5151842 -0.70428777 -4.864762 11.1483965 -6.036832 4.106487 -1.0036325 3.7480242 13.224703 0.8706847 1.1602303 -11.32616 -3.2536511 12.985453 -13.420891 11.044811 6.692298 3.1611905 7.1704125 10.008025 -1.5994365 -13.124282 6.045288 12.152951 2.824507 6.231346 -3.2515802 5.293563 9.449598 -5.374517 2.130411 2.6513073 6.772216 13.822891 -4.829788 -10.305397 10.833193 -5.5068793 1.6332155 9.807863 -8.198844 -11.966398 0.1227959 -0.9029869 -1.0012963 5.7073193 2.2119684 4.631062 -9.305197 -5.1316075 -0.4573943 -14.10527 -1.4270594 -3.695776 -8.054933 20.168816 4.981867 -8.041134 -5.291338 -0.012620017 -0.8400081 8.608231 -0.3277089 2.2398903 -4.845421 4.1239614 6.11866 -8.630325 1.333643 6.3667755 5.8699265 -9.641754 -0.1777523 6.7800527 2.409627 -7.0345025 5.8874235 -1.6965985 2.0661712 13.993213 4.3517413 3.6352673 -6.388033 -3.0609736 0.16464089 8.167371 1.0869237 0.99184823 2.6145644 3.4527879 -12.349016 6.9433084 9.724203 5.4824996 5.685245 4.488777 -4.1794333 6.001222 9.577218 -0.16081607 5.8475714 -0.33443245 -0.42882746 9.251657 1.4475884 -3.024413 -1.5032654 -4.075297 0.4272593 7.024785 -15.780159 -7.5049567 -4.104698 -9.6343775 -6.8747816 4.0669284 -3.753027 -0.13316795 1.1425204 0.5505018 8.825913 6.1648407 1.7003982 -2.0331824 1.877502 -0.19537899 2.7403228 0.6298109 -5.897421 -2.6206734 -11.900835 -9.939679 2.3409963 -7.1894927 -3.5823681 7.473739 2.568396 -9.589628 -1.3534616 5.387433 8.463542 7.0096993 -0.85081357 -6.203348 4.6646094 6.5014176 -9.031564 -0.15182301 -8.177997 -4.5594907 -0.28855085 -10.859727 4.214295 -10.101167 -8.667281 -2.2328913 -0.23517093 6.2985516 6.740159 1.529227 -3.5262446 -1.1557304 15.572725 17.106148 -6.0760875 2.3043833 3.3720129 -2.7353976 -8.324117 -13.6719055 -12.749711 -9.331196 8.0657015 8.856543 -9.381387 -2.0297441 -0.07763034 12.337582 4.7567453 7.449945 -2.2489443 17.071268 -1.644096 2.114512 -10.398044 3.0066228 -1.3900732 1.9349234 8.0264845	Trimethaphan camsylate is the (S)-camphorsulfonate salt of trimethaphan. It has a role as an antihypertensive agent. It contains a trimethaphan and a (S)-camphorsulfonate.
5329098	-0.49556407 6.710566 -4.765468 -0.8893799 -1.6421533 -1.7409822 -4.8381367 2.0662973 -1.2169824 -0.28491026 3.3342335 -5.126539 3.5988073 10.657223 2.3838751 -2.2088048 3.5839345 2.5393257 -7.7814927 2.6301475 -1.902292 -1.1769123 1.7365636 -4.1924815 -0.66200244 -1.718547 -0.9798448 4.886918 -2.4719896 -4.682064 -1.7509549 -0.4659109 3.2095575 4.1293783 1.5577443 5.908251 1.5891502 1.6066934 -1.1217732 -0.63730377 1.7112603 1.404041 1.3267516 -6.897766 -1.5265449 -1.2864373 4.871316 -1.3173382 1.5152493 0.26039895 5.504643 -1.9628047 1.9111528 4.4614387 -2.879961 -2.6444178 -2.053132 -6.1935415 -3.0925632 0.584893 -1.7935956 1.7446969 -1.6023601 1.3744944 -2.1962082 1.8336971 -1.5963498 4.4143863 -1.322819 -0.5995482 2.3978229 3.0728037 -2.8434958 -3.8057013 -0.932065 -2.150835 -4.9895325 6.314755 9.044164 8.363661 3.9227705 -3.466992 3.565594 3.7971985 -2.65959 -0.1910975 1.5746392 -2.370559 5.133465 -4.372305 -3.1193264 -2.5059872 1.1075646 0.35773897 -0.86961365 3.6094966 0.2537899 0.80733454 -4.3472395 0.36325622 -2.9787886 -6.6499104 -5.627183 -1.5928792 4.2997565 0.3631458 2.6031392 -4.605075 1.2305568 1.2367278 -1.7150823 -3.3490176 -4.9373302 -3.8212087 4.56291 -1.6937895 3.0120454 -0.74103904 0.5250976 5.469287 3.2064462 -1.5381799 -5.869173 -2.9820404 7.889392 -7.3550696 6.5678196 1.3200746 2.1952417 3.7360172 5.1893215 -2.6519427 -7.3161335 -0.5569171 7.549619 2.3411522 0.12537125 -3.3079028 2.018372 8.276425 -1.8448291 -2.1428795 -1.8342888 3.582925 7.9131083 -3.1254435 -1.8086165 2.5577738 -4.331813 0.51607466 5.0159054 -2.8898988 -15.692547 1.4634091 -0.38473514 -3.37054 3.419364 0.82450515 -0.275112 -7.70377 0.6145394 1.5411123 -6.07133 -1.070172 5.221851 -2.075458 5.938525 4.59406 -1.576946 -2.782531 -2.3624618 -0.25790715 4.998877 -2.6246347 2.9752593 -2.852009 3.4952338 1.4380226 -0.17071494 4.0250416 4.844563 -1.1633787 -3.531137 -3.7598996 3.0997567 -4.157755 -8.707899 4.926332 -0.09210042 -1.2078243 6.775854 1.6106067 -0.5492914 -2.7971203 -4.717027 -1.672109 3.0723042 -3.5899146 -1.1318042 -0.3341173 1.2736559 -7.4255056 1.6597296 1.8843737 0.5591777 2.6069806 0.6650273 -6.390914 5.8741384 1.0621896 0.68875897 9.069882 3.8034236 1.9016914 6.2177978 -0.8822378 0.83938926 3.3612292 -0.9559057 -2.7703273 1.9254146 -7.908512 -5.1105027 -3.685747 -7.7630734 -1.138311 6.4822645 -5.2091155 2.3139503 -5.621191 2.5054057 8.809195 3.9006605 -3.6353655 -1.6290896 -2.183249 -1.1932069 0.6117768 2.377476 -1.4181335 2.0191553 -7.115417 -4.0704813 -0.15154618 -1.7632146 -3.2878807 3.904113 1.1889502 -2.565637 3.2009063 3.1843264 5.225018 2.7301016 -0.9956091 -2.4764664 0.06925422 4.1555033 -3.1526833 0.020235777 -6.929969 0.2804985 -3.2331767 -7.53984 2.2386959 -8.64733 0.8436536 -0.028781295 0.20068258 -0.4076215 3.4853187 1.6897976 -1.2982109 0.7674534 7.0288258 3.7113514 -4.4389954 4.3954005 6.5181327 1.0122433 -3.653968 -8.453144 -5.2958884 -5.2181964 6.450957 3.544244 -2.7218063 0.7940831 0.9277179 5.162518 -0.22428083 -1.2331958 1.6404669 6.0390706 -3.1237001 2.2717497 -2.3145478 2.3534727 0.9544637 -0.79004467 2.6374927	Semaxanib is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis modulating agent. It is a member of pyrroles, a member of oxindoles and an olefinic compound. It derives from a 3-methyleneoxindole.
53477637	14.357017 23.600391 4.9877973 -9.374172 2.523123 -29.352917 -7.6411595 15.610597 8.473272 21.412172 20.992897 -18.71779 -4.476719 16.504627 6.8737397 -8.317009 14.334739 -4.806869 -38.2809 17.33536 -28.105528 -25.82431 -26.875734 -15.98292 -25.946306 10.5369425 6.8187118 30.554173 -8.1174345 -20.393452 -0.05552624 0.7497907 0.42334476 21.266304 29.49313 6.1825333 1.8843609 21.463076 -5.9766765 5.0518904 -20.32333 0.98122346 6.814494 -7.3950424 -18.582327 -0.8565884 11.464415 -0.93575615 -5.7507396 12.830754 25.946526 -6.1599345 18.883137 7.162415 21.525728 0.47766232 3.4325361 5.238299 -10.672928 -11.815163 12.522955 -17.951561 6.565662 22.156614 -7.66327 -3.926911 10.460367 6.3657293 7.3859344 -3.8051634 -5.016787 11.121173 -25.133314 6.971352 2.1677628 -3.8638117 -21.811977 14.870225 9.228793 9.019197 -11.4004965 -12.904531 -3.2354984 14.021569 4.8393083 -10.030637 18.59402 4.399493 26.096178 -12.182 0.3408826 -2.7154827 2.2565038 5.18714 -11.016101 5.750855 14.141069 -0.71036243 1.2834009 -0.005311776 10.969387 0.80379736 -18.671618 -0.5390303 4.5005217 1.054595 -8.07744 -8.857974 1.4475256 28.847202 -26.793505 -2.553836 -4.127933 -2.1801229 22.651009 -6.667701 -3.4196868 -0.27050796 19.68885 19.043726 22.155886 -0.24213874 -29.251535 -2.7247703 17.379576 -32.46345 36.995792 18.867441 -8.070279 26.642712 15.239502 2.548675 -26.272926 20.18095 31.142042 3.4971197 14.036157 2.7967644 32.84926 21.898998 -6.602921 -4.5587163 5.9380956 20.432579 26.817097 -23.855587 -10.860359 31.580576 -26.266027 3.383251 11.959438 0.6681411 -27.721607 2.830196 -0.022731379 1.8423835 24.53081 24.019585 27.91512 -13.245077 -21.058638 3.607073 -26.751167 -13.994206 -3.6873817 -14.683385 35.40112 13.428444 -23.756601 -4.732454 5.254766 15.301559 12.2415695 -5.367548 -1.3826782 -10.176568 22.980543 19.510687 -0.820087 -3.2427514 -1.7114749 5.565732 -12.9197035 -2.423196 15.47173 0.35279357 -2.0335526 -5.9048915 6.376015 2.8352723 21.564888 19.15023 6.919075 -9.7403965 -5.396035 8.30544 8.119007 -2.4772227 -0.49502045 2.6073396 -4.148826 -8.274749 17.486998 24.02172 7.969562 9.436424 5.490881 -3.160699 14.951182 19.173792 3.9340253 0.21459977 -7.8227935 -1.3910851 -0.53479177 14.288688 -1.8874747 3.317953 11.338284 -0.5901178 2.2836103 -15.3748455 -11.976942 7.8282084 -14.406119 -18.981552 -9.4016 1.0096487 0.819029 4.195317 -1.1062741 10.720562 -1.4670131 -5.0705833 3.6212022 5.173189 22.880747 -4.0255656 -1.8482195 -12.747269 1.1985188 -1.3145832 -5.2231627 -4.478663 8.288452 -1.024641 1.1260291 -1.224696 -5.452414 -7.3578753 17.283085 8.482484 3.0956433 3.3211694 -2.0443525 16.919111 9.431422 -23.571281 -4.951911 -0.22767584 -7.124275 -5.816247 -6.295211 -2.3699841 2.7020338 -7.2183533 7.4906745 1.4287392 15.474451 -6.7578588 -2.159461 4.734651 10.87318 3.611085 31.42267 4.3916354 -1.0253589 -16.614964 -1.8961935 -2.527366 -3.780379 -11.042738 -6.9769073 0.33811393 13.761972 -17.896622 -12.801218 -10.637438 17.219471 -1.619944 18.074461 -1.9262424 27.056435 -6.334697 -0.24797165 -28.34443 -2.5077736 6.465779 8.210724 11.924701	Chenodeoxycholoyl-CoA(4-) is a steroidal acyl-CoA(4-) resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a chenodeoxycholoyl-CoA.
56927836	-4.152506 12.673965 2.1378229 -6.2006254 0.23984337 -28.439869 -1.2173997 5.616925 9.893504 6.152502 4.790434 -15.316384 -8.685978 10.371753 3.0052407 -5.852477 5.506055 -6.1667314 -36.898422 14.536807 -13.346723 -21.133818 -15.559919 -15.860697 -12.1795025 6.3474326 4.92236 16.49396 -3.33208 -14.082749 3.8874035 -7.5900116 3.5156054 15.62143 26.541042 6.663681 -6.182781 18.408257 -0.66831 4.473219 -11.543737 0.10445613 -1.8504897 -1.6719494 -14.153786 -1.6996211 -0.9234465 10.379083 -2.4836626 27.11579 16.646742 -0.7021021 13.724707 7.7404494 17.584408 -6.275118 -3.1717932 8.410721 -4.1239614 -5.437193 3.0542793 -13.957849 5.2364726 14.540669 -6.5025206 2.367159 7.500268 7.1368136 2.354664 -11.378637 3.1390545 6.876363 -17.918503 6.5975223 -3.896909 -7.0793896 -22.67314 19.109293 4.159258 8.713895 -17.292055 -11.893738 -4.3572307 11.391108 7.4719424 -6.722567 12.884887 5.0607243 19.96954 -10.439155 -1.5657084 1.1231492 4.4694347 5.243614 -4.1054296 -2.4266982 8.813119 2.8994899 -0.6006189 1.2554722 11.78671 1.7759839 -22.507763 -2.346563 8.78411 6.4243298 -1.1698884 2.0600893 2.8022842 14.723555 -13.797299 3.9925995 -4.9955525 -4.1738315 19.179426 -11.571451 -4.682186 9.873871 17.038359 18.342665 18.070875 4.3988404 -19.351273 -5.464934 13.36334 -32.12705 27.773388 20.240889 -13.077547 16.012318 11.359319 0.21361938 -22.478785 22.731268 32.489117 0.2756495 8.453511 -1.9051914 29.927671 18.936125 -9.717864 -2.4580057 6.3334985 11.638835 34.552464 -20.110054 -12.124971 27.685635 -20.541265 -0.100846164 11.559062 3.0058858 -23.344898 7.7824426 -1.221926 5.1563635 25.116503 17.535376 30.288296 -9.663594 -26.393133 2.7018118 -18.00517 -8.809379 11.633636 -6.090978 37.97726 16.128252 -16.24495 1.174464 8.122236 17.166876 10.807017 -3.22775 -3.8176124 -2.2179203 25.371925 18.433336 -12.024674 -8.092228 -8.004816 1.056722 -15.076525 1.5870527 9.121222 -3.317523 -1.3205312 -6.979204 7.47908 4.9673796 14.406259 13.314941 2.4442978 3.7905295 -0.8432555 11.259161 6.352937 4.169249 5.158114 3.2289104 -3.030163 -5.0658135 9.389913 18.44852 7.7811446 -4.1351 2.0179815 -4.6601677 3.7240295 7.3239775 3.4022014 -1.6479499 -4.255853 -5.8625665 -2.8947034 9.293064 -6.1002197 0.37469944 8.515448 -8.9308815 -3.5974102 -1.8218334 -8.354986 11.949585 -19.670345 -9.26558 -13.923129 2.2083647 -1.555526 9.005059 0.2528333 5.9388027 -1.0555512 -0.07593393 -2.1433384 -1.4252793 18.582542 -0.3157395 -17.126453 -9.0892725 -4.0859623 -6.783112 -2.9819388 -5.7657614 12.894793 4.9124403 4.146865 -9.427026 -8.41174 2.5238395 13.508093 6.784814 -6.0567675 10.021357 5.127291 8.667933 6.026604 -22.059698 -11.573508 1.4466703 -5.558641 -10.12477 -1.149109 -1.3137317 2.2206316 -2.9735057 10.112944 3.1902218 16.362206 -4.7212744 -0.07188305 -4.2904096 0.7223067 4.8021803 19.092531 22.564331 -1.2872849 -7.2991476 11.340656 3.456146 -8.201586 -3.2071056 -0.40141708 1.8488224 17.887636 -7.5682883 -9.345944 -5.1942215 19.634127 8.351182 10.756488 -6.4619017 27.712214 -7.0525036 4.2634287 -23.130917 -0.3610136 -5.656256 10.524591 9.160838	Tunicamycin C1 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 14-methylpentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
56844015	-2.0473769 5.865859 -4.367142 -6.849389 -2.8728018 -8.1531725 -4.121498 4.0151944 -2.1183634 0.3554438 5.832736 -9.146303 1.0475843 0.39826876 1.3274473 -4.7932863 3.1698542 -1.810334 -15.492246 6.9449253 -8.671769 -9.068059 -2.8213766 -9.020715 -3.162737 1.1259147 1.0503137 8.093534 -2.0151615 -11.411551 -2.4191217 -6.463982 5.3997107 10.93507 4.119573 7.4086723 1.4180453 6.708593 2.4411361 5.52666 -6.6702003 -0.73527694 1.8201942 -5.8897405 -9.2526455 -2.0123546 5.26828 -4.164141 -3.7290957 5.8027797 8.791057 1.7395055 6.381773 7.75645 4.473926 3.6762373 -1.1947403 -2.577749 -4.041106 -3.7413929 2.3721428 -3.227564 3.7800481 8.891719 -6.0797253 4.121368 6.9487514 5.863779 0.08623067 2.131097 1.5021809 6.921372 -6.5670266 -0.78792155 -3.7131522 -2.2729294 -4.0715365 4.672284 6.7025857 10.566488 -3.8887007 -6.399627 -1.9208274 6.5433264 3.140121 -5.0694375 -2.3374262 2.1895027 10.458312 -2.4199672 -1.9956629 -2.9226785 0.4170831 4.8005466 -0.853733 4.272054 1.6679001 -1.4763687 -7.750497 1.2737542 3.2913387 -2.4801276 -8.356946 -3.9033701 2.7848792 -0.6696481 -2.1995134 -2.4940932 -2.6826112 6.9471464 -4.297875 -3.3767068 -6.1951528 -2.3089764 2.6237822 -1.5188882 2.7989073 3.703895 0.56490415 8.50907 1.7080472 -3.8163028 -6.532853 -1.81399 3.67115 -8.471382 10.208985 9.255011 -0.9380716 3.2217555 9.62141 -2.6988835 -11.161265 8.695669 10.164385 1.2067044 -0.67654425 -1.1261451 14.029801 4.055931 -0.48954737 -1.7351454 -0.00766797 5.6914926 10.67822 -14.808208 -6.607923 7.94953 -7.3477125 -1.4465908 5.265569 -4.5094686 -10.330719 3.7228148 -0.5693652 -0.32233113 10.602719 4.2530484 3.4415085 -6.7786384 -7.3937297 -0.526716 -6.960089 -4.354208 2.5843813 -9.927567 18.174442 7.3215375 -9.406303 -1.3345339 -3.573928 2.7346594 7.5305047 0.38190982 1.7394458 -5.03329 9.636661 5.1100097 -8.672434 -6.145115 6.517398 -0.9399125 -7.9502697 1.1752824 7.3949556 4.658006 -10.425135 6.1441746 1.4778869 4.878399 13.010082 6.861957 0.7751947 -3.6673787 -2.5983777 -1.2654214 8.431238 1.3455616 2.456179 -2.8264093 -3.109912 -6.299599 2.9920206 8.956821 -1.8623922 -1.9636925 4.0022426 -1.5675033 5.1573815 4.087643 -0.72937566 5.0897346 3.1655798 -3.276884 9.417806 2.2246306 -8.741316 -0.7203517 1.9983618 3.2580566 4.372362 -4.080349 -7.78027 2.4641833 -10.92425 0.40141267 0.99303824 -1.7348917 -2.8492494 1.0711385 3.853261 7.714372 -3.1629436 -3.7042334 2.0987604 2.6719866 3.9601314 1.8861179 -3.8880596 0.9448502 1.0825071 -3.896421 -4.807569 4.1186223 -1.0524075 -6.5256534 5.386618 0.19179292 -10.411165 -2.0951116 10.046548 4.51005 1.9276311 1.5121974 -4.967106 -0.6107647 8.589948 -1.9876792 0.9135894 -6.9554515 0.5094163 -5.8368983 -4.76955 3.500276 -3.7104537 -1.4472964 1.0756814 0.46203956 6.0085135 -1.620495 -0.6231516 -1.7298423 3.959679 9.963709 11.781139 -5.084597 0.20098548 5.9751754 -4.703247 -2.9454486 -10.969252 -2.3718927 -1.0699253 5.745574 7.184374 -1.0896564 -1.3337197 1.3811672 5.7908516 -2.1942277 10.719828 -1.088458 8.572326 -6.8225517 2.1163957 -8.368904 3.6948664 2.4552722 4.638859 5.6072173	Ixazomib citrate is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of 2,2'-{2-[(1R)-1-amino-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid. A prodrug for ixazomib that is used in combination therapy for treatment of multiple myeloma. It has a role as a prodrug, a proteasome inhibitor, an orphan drug, an antineoplastic agent and an apoptosis inducer. It is a glycine derivative, a member of benzamides, a dichlorobenzene, an oxo dicarboxylic acid and a 1,3,2-dioxaborolane. It derives from an ixazomib.
5003059	0.98375905 1.1434866 0.3708113 -2.9575987 1.8674197 -4.0405173 -1.87977 3.5252876 -2.0214415 2.546557 4.905 -5.3189425 -0.7099258 -0.20252368 0.891083 -4.003169 -2.1067522 1.8879883 -6.82702 0.7637894 -5.005216 -2.5404885 0.039048165 -6.89325 -1.166239 2.2195697 -0.36466146 4.7867527 -5.220139 -2.1862636 -0.6555619 -3.0312603 -1.2601955 4.213783 3.3318686 3.3478763 -3.7009664 8.434353 -2.0592124 1.6087476 -1.246835 -4.1991143 0.70613956 0.4051056 -5.423885 -0.17942056 0.8801894 0.072787896 -1.125414 5.028951 3.9827588 1.9297271 4.456627 3.953889 0.8920469 -2.4728348 -1.0071491 -0.6732261 -0.6655186 -2.517586 -0.16217934 -4.9839416 -0.19423765 5.0310607 1.5751874 0.63556457 0.11165154 -1.2908566 2.018771 -0.5525451 0.6776305 -2.8832219 -1.6684866 2.458786 -2.0046175 -0.9974151 -2.5628927 5.1140532 2.086962 2.2437654 -2.3115933 -1.8719919 -0.6688964 3.4699063 0.39489558 -0.5324116 -0.1843605 2.478836 7.2894287 -2.186478 1.4244444 3.5623689 0.5832124 -0.26006764 -0.1261005 -0.23811534 3.9647024 -1.8425739 2.6281567 4.929619 0.65094763 3.1571968 -3.7566686 1.0983018 -4.170676 2.9361024 0.716842 -1.3114995 2.0731702 4.783004 -6.3584075 3.1005847 -2.7847543 -1.4760933 2.1470068 0.80515987 0.018698098 2.1968923 2.1611018 7.013026 7.6589065 1.6197498 -5.2853146 -2.7255592 2.9318633 -7.6903043 5.443858 3.6232018 1.1451646 3.6450162 6.094122 -4.8175516 -1.8465564 3.660549 2.8398726 -0.4905004 5.4255776 0.49370956 6.368903 0.8621427 -5.0007854 0.99270713 -0.7614651 1.1212027 7.895777 -6.0272417 -3.504343 6.9575095 -3.1779938 0.36446363 2.9517004 -1.0797125 -0.9359745 -0.5695405 -2.3364735 2.630392 3.1406243 4.1690636 7.1093464 0.6186702 -4.8201423 0.7605532 -4.879822 -1.582352 4.5754795 -0.52016735 3.5165896 4.300631 -4.09384 3.2257257 4.9601474 5.8741517 0.43365756 -0.12180166 -1.6952617 0.0739979 8.693371 4.7457614 -5.2676144 -6.9935675 -0.2012089 4.1903257 -3.0363398 0.49474692 3.5886173 3.416146 -0.5431367 0.8937937 3.0700142 4.5826454 2.1362925 7.890746 -0.3708226 1.7093661 -1.3231641 -1.1699119 1.7304294 3.6665218 1.892815 0.5589757 -4.9900904 -3.481361 3.8055167 4.0996637 1.7833718 -2.3856673 -0.4553343 0.28448933 -0.018423729 2.6118593 -4.5974455 -1.4681213 1.2640713 -4.3465376 0.48034862 -0.16985318 -2.8430202 -1.9375042 2.2143257 -1.852566 -3.1362352 2.4030762 -4.263943 2.5945818 -8.161139 -0.8902685 -2.1298263 0.75720257 -1.9639312 3.678089 -0.2932639 3.322365 -2.0032513 -1.2748576 0.25609678 0.28307062 6.6188755 0.26536825 -3.9993613 0.019591555 0.4978174 -2.397803 2.0411532 -1.5190549 1.2035618 2.510822 4.260589 -2.4357588 -2.45568 2.8255978 1.8216004 0.48120242 0.86049527 0.90199816 -0.9437568 -1.5262774 2.2740521 -4.6785135 -3.007216 -2.8748136 1.7565396 -3.1170857 0.54888177 -2.1657586 3.5325744 -1.7949598 -0.2631024 -1.7633848 3.1921873 0.51637137 -1.984342 -3.3898153 1.1981854 3.7447267 2.9544127 4.765137 -1.0780905 -3.13082 5.4756455 -2.747655 -3.7278414 -1.9996865 -3.1478522 0.41451344 7.3609495 -0.33625647 2.9960651 -1.056842 5.176652 3.506846 6.5483356 0.2111594 4.663967 -0.95659757 2.307641 -4.3888597 1.3140571 -0.06114012 3.812292 3.3637838	Decyl sulfate is an organosulfate oxoanion that is the conjugate base of decyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a kairomone, a Daphnia pulex metabolite and a marine metabolite. It is a conjugate base of a decyl hydrogen sulfate.
12901	-1.1653637 6.2582173 -1.4205365 -0.36171612 -0.036113035 -3.42269 -4.5672107 0.16801322 -1.2279689 2.168887 8.220205 -7.082232 2.5182571 8.700977 1.8783565 -2.2490957 2.7686484 1.6472431 -9.251141 6.2714653 -2.486911 0.09151587 -2.628328 -4.1001515 -2.27245 -1.1766832 -2.0212803 6.4613447 -3.0531726 -5.4625435 -1.792919 0.23713991 -0.12049474 4.635854 2.8622243 2.9616013 -1.068049 2.4610164 0.6877426 -1.0779394 -0.40147468 2.9601707 0.23417106 -2.4365487 -2.9903457 -3.229106 5.902064 -4.366828 -1.2643328 -1.3877299 8.623946 -2.5173163 1.5114264 3.3993368 -0.50768805 -1.56335 -1.8368165 -4.3188167 -4.3540616 -1.2578863 -2.3601146 -0.9288049 -1.1178007 5.5291095 -1.6672533 0.9874362 -0.8739131 0.90151274 -1.8329897 4.31319 -0.39173546 0.82546484 -2.927574 1.6320076 -0.65759724 -0.8555763 -5.7525616 4.766075 4.637628 7.0912433 -0.17960025 -2.344499 0.76011086 3.1186483 -2.8113601 -1.026295 1.6329286 -1.1118522 8.63564 -4.6371713 -2.1595051 -1.9088402 1.7037975 2.1086326 -2.021763 1.1090991 2.6365402 -1.5723501 0.42193377 0.8997797 -1.7799151 -0.46791315 -4.0008135 0.8420224 0.4507507 1.4499617 2.6043603 -5.8620377 -1.4705125 7.5840054 -3.7751691 -4.3242044 -5.49986 -2.1921985 2.8063912 0.3768946 0.17870867 0.87597674 1.8076966 2.1823566 1.8064492 -1.4516904 -5.536487 -1.1051515 6.5031576 -6.885599 8.968331 2.6237326 0.42917618 5.420587 5.527267 -1.4724777 -5.789794 4.0860357 6.2652397 1.19575 1.212576 0.26981574 1.2538708 6.281576 -1.3548256 1.344046 -1.3053031 1.5985172 8.201606 -2.5054617 -2.5513701 4.242768 -2.9361138 0.3491834 6.647725 -2.605878 -8.924036 1.5602157 -1.0314361 0.25568658 1.035743 1.7888728 2.3156648 -5.6297884 -3.4457066 -0.31555232 -8.387458 0.2688142 4.7389364 -4.0309706 10.759363 5.6531425 -4.7775965 -1.8552275 2.111902 0.38754505 5.114152 0.13540505 2.1663508 -3.1633623 6.543108 1.5013669 -2.6729162 2.300392 2.9809334 1.2767923 -2.7036445 -3.0720992 2.281633 -0.22303273 -5.2487745 3.1224937 -0.65222144 -1.863415 3.919601 -0.08778344 1.6971667 -3.3449721 -2.692439 -0.9509912 1.7044446 -2.1881096 0.3677313 0.6304118 0.22703724 -6.312045 1.464546 2.9151213 3.356731 2.250125 0.78825563 -3.3852243 5.12767 1.75495 -1.2030196 4.5989256 3.2801187 3.8151858 2.001544 3.156229 -1.6593318 5.340464 0.52223784 -1.0886343 0.99091065 -7.293807 -2.7729828 -0.97948927 -6.8309226 -0.83973396 5.2893906 -4.5617285 1.963396 -4.0027366 4.4672112 8.444478 1.0839825 -3.0279078 -1.745291 0.9952356 -1.341301 -0.85810375 0.32654783 -1.1505201 0.40062183 -5.6487784 -2.1750739 -1.651032 -1.2375246 -2.7934256 4.8534126 -1.5476605 -3.0408206 0.7476084 1.9927274 3.3093414 5.9010158 -3.3600724 -2.0508077 0.54158306 1.847257 -4.120813 -0.17661296 -3.4642243 0.7439792 -3.3961222 -7.532957 1.0510485 -1.0610771 -1.2583883 0.94221 2.3257315 1.4772393 2.2001252 2.7866733 -3.0813737 3.6496785 5.899836 8.754031 -2.2413375 3.6645489 0.580412 1.4803429 -2.8188972 -5.0593266 -7.5614867 -8.112009 5.4172935 4.0410366 0.1245919 4.3465095 -0.77904713 2.078352 0.19570321 1.3102269 1.5907824 5.315098 -3.7015111 4.538131 -2.8182323 -0.22181055 2.9615574 1.0999932 3.2407544	Phosmet is an organic thiophosphate, an organothiophosphate insecticide and a member of phthalimides. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N-(hydroxymethyl)phthalimide.
91851125	-4.180618 7.978491 4.1529393 -0.7324113 0.3207701 -23.756178 2.4821434 -2.0682504 14.673305 5.3237987 -0.09800881 -5.7627244 -11.6807 9.961281 6.8704004 -2.539848 7.225685 -10.844865 -29.547894 14.301499 -7.1883316 -18.569841 -12.946876 -5.4405723 -11.341909 2.3659694 2.3022354 8.622986 2.0317514 -7.4654703 3.7549164 -2.2910292 3.1864848 11.27442 20.972519 -0.10482761 -6.8470254 12.589173 2.2700524 -0.31789353 -12.722563 6.044279 -2.8907921 0.3527168 -2.8529828 -1.9258664 -1.1447684 7.448038 -0.35520968 25.599722 8.692523 -4.5983114 12.697472 1.3368473 18.823746 0.89206356 -5.353446 12.051693 -5.481681 -2.746616 5.4218326 -8.893345 0.9958588 7.95372 -7.527179 -0.7209487 5.766325 5.794006 -0.37434193 -8.978678 0.14892526 5.085276 -13.431015 5.66081 0.2552014 -8.439155 -21.511679 13.790604 -0.54688364 4.107414 -12.685312 -8.354719 -6.511368 3.8612669 6.9430175 -3.4371922 10.093436 1.9392781 10.473322 -3.9889376 -2.5048213 0.355826 -0.15081498 4.684101 -2.37981 -5.1658454 10.201997 3.8325748 1.550961 -5.223594 11.946923 -2.1968257 -16.374548 -0.6114515 11.648915 5.615087 -1.5429208 -0.13719445 1.2472776 6.5586624 -9.41408 7.405012 3.721454 -2.3006957 17.665855 -11.73824 -4.3148727 6.7776947 12.522343 8.846966 10.956095 4.4817724 -12.799539 -4.4621286 8.571542 -24.431911 20.55171 8.923387 -15.760423 10.211497 0.106309384 5.244046 -15.957863 21.204298 25.262842 5.6009398 6.0472817 -3.6553795 18.987204 17.329035 -10.170803 -0.4702077 3.2956955 4.5402703 25.900446 -9.144986 -9.355033 19.559784 -15.798102 2.2383134 10.059523 5.223732 -11.964197 5.5590754 -0.23166427 6.5583797 22.242489 11.675649 24.094988 -6.0373187 -22.815329 1.6353189 -10.446088 -0.3879763 7.362739 -3.2947774 33.719833 10.463801 -14.842938 -0.26473004 10.881792 14.74895 9.376579 -1.4440162 -4.137442 0.060481027 15.268836 16.049976 -3.909787 -2.7331483 -13.098661 3.0214953 -11.80438 -0.042361595 1.1375624 -5.2939396 2.4242291 -8.697324 4.6492577 -0.86049235 7.5297976 6.1088996 3.6444285 7.9098687 2.189769 7.9152164 2.4393597 0.397429 3.1695342 3.0955508 1.3884766 -1.5728122 6.7261167 17.025364 6.4711847 -0.6872634 -2.5428407 1.5412605 -0.12510364 9.746531 1.9854594 -3.7323098 -9.257415 -5.250016 -6.8672805 10.225809 -2.1167152 1.0102222 5.406538 -7.2143574 -2.3446805 -1.6382378 -0.60309273 11.713862 -5.206324 -11.7438755 -11.370984 3.943389 5.631901 5.754736 0.5725316 3.6111217 3.0419588 1.4047136 -2.9680269 1.8746313 12.314947 -1.3936371 -17.151714 -7.7279015 -4.2315545 -0.8134012 -0.86541325 -2.9251063 9.854275 2.9231002 2.5727477 -8.452247 -3.1291375 -3.9768717 3.9458437 3.7602482 -7.5410585 7.4048133 7.7635684 10.243444 -0.04497245 -17.418806 -7.278837 5.565143 -9.63753 -7.0149813 1.7995241 -1.6202468 2.4618032 -4.522866 7.5140967 6.870819 11.998919 -2.280975 1.569122 -0.8172271 1.6731805 1.002208 18.286455 15.302063 -1.9244084 -7.8616676 8.906402 8.201209 -0.9173892 -3.3631086 2.2014148 2.007622 11.707872 -10.942535 -6.7416344 -4.913116 14.497059 3.7044284 5.6945014 -7.6944146 21.453875 -2.9573052 4.4931297 -18.581587 -3.8238392 -4.821379 9.197251 5.132751	Alpha-L-Fucp-(1->2)-beta-D-Galp3Me-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.
16058032	3.1962614 1.8651254 3.7985318 -5.344733 -2.047908 -5.073582 -0.24515645 4.7466135 -0.8231472 5.301574 4.600763 -2.692469 -0.32497463 -3.9513173 -2.9894083 -8.25163 -0.5774266 -0.9548732 -3.4028826 3.4144344 -6.822859 -6.140186 -8.037826 -7.200222 -0.05546224 6.14264 2.3081973 4.5069103 -1.4555407 -7.5600405 -3.8809505 -10.215571 -1.2173094 5.003878 4.776549 2.3749897 0.3989495 11.812942 -2.29662 8.616959 -7.1496234 -6.2098074 1.0218954 -0.59023845 -4.3247194 4.520589 1.6173196 -1.9885168 -3.8673751 1.3378456 7.4947042 -2.4971385 7.839481 5.822869 6.120473 -0.5649081 2.8709514 -1.9305114 -4.6143293 0.9234796 3.643236 -1.7754315 -0.80173105 2.7754307 0.711801 1.5615091 2.3408105 -1.543807 2.0513835 -0.47971472 3.0429995 0.38697115 -7.154712 -2.625764 -5.800409 -1.5493009 -1.4615725 -2.2029345 1.8378619 4.1312814 -1.5549719 -6.3801365 -2.4956648 0.64650416 0.15774962 -2.6435833 -1.0469142 8.116727 -2.1585305 2.7573369 -3.7447703 6.0465918 -0.13626087 0.5566886 -5.217729 3.1814177 0.78112555 -0.29817933 1.3753597 -0.79148376 5.689434 -2.4458597 -5.3372574 -2.2640705 -8.148307 -0.40891397 0.21147116 -3.6477513 0.53014976 4.406526 -2.732319 -0.7363145 -5.8154097 0.3220321 4.2686176 1.6048082 4.7860994 -1.7241225 -0.112593204 3.3981192 9.50284 -3.5000765 -3.2842197 -1.715854 -0.5778572 -7.348815 6.651115 2.290968 0.598941 2.333131 6.5510354 -5.439391 -4.838976 3.3337924 3.3882043 3.06994 5.430875 0.38837296 12.50363 -0.8148392 -2.893147 -1.3727409 -0.48388004 3.2745433 4.3417454 -4.903353 1.5848699 6.318049 -0.9206688 2.4924927 1.7219921 0.639615 -8.47127 -4.5677667 -0.7168162 0.2882681 7.9773946 1.6463162 5.8384085 1.4983802 -9.539656 2.0455418 -3.9266634 -4.9038277 3.5611181 -6.628825 3.7176557 5.816577 -6.764811 4.727293 1.7965052 2.6591225 2.496972 1.709844 0.67693424 -2.0385053 5.450852 5.779091 -0.8496485 -6.9530616 4.7005663 1.1587955 -2.3917043 0.3546493 -0.49761325 -3.984062 -5.0793157 5.553038 2.945351 4.626611 6.162514 8.734942 -3.5924435 5.9927964 -6.261339 3.0341823 2.7891583 2.737331 1.1010169 -0.81388915 -8.33557 -3.496262 4.1531687 8.799775 -2.1941633 -3.6931162 2.8490047 3.7017603 0.65350115 4.564422 -3.3779817 -0.688277 1.8584824 -4.363234 2.879178 -2.873742 -6.3221006 -4.674242 2.6633992 1.947607 1.6863492 0.91460186 -4.604515 6.0674686 -8.968059 -3.62495 0.58308405 0.47613347 -2.7888672 -0.97227705 0.54796404 1.0388205 -3.6744955 -1.8507714 4.15364 0.007429274 8.758926 -4.5239964 -2.0882912 4.0544806 7.0820675 0.66207075 -2.1320348 -3.4894836 3.54994 -3.9433067 1.0474464 5.467095 -4.1574664 -0.5279511 9.367131 4.0616646 0.23883381 3.6355073 -0.24633782 -1.507225 6.6263127 -4.886406 0.4515052 -4.378019 6.5758567 -3.7702112 1.4596803 -4.414103 0.77174926 3.354055 -0.6633892 -0.44181344 7.9012437 -1.8598354 -1.1742535 0.8360778 11.384778 7.9124236 5.699701 -1.4949034 3.39275 -1.4313333 -6.0881934 -3.394203 -3.5957446 -2.8149078 -4.821118 -5.3451037 6.6875825 -1.8830328 2.556453 -0.86532986 3.252406 -2.0547478 11.520416 0.60482836 5.433721 -6.2671294 0.35029146 -7.5452123 -1.5827978 3.0418959 9.653318 2.8503435	EDTA monomagnesium salt is a magnesium salt that is the monomagnesium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).
50909836	4.961955 18.950678 3.4966044 -5.5436287 9.907213 -24.534409 -2.054281 14.383539 5.2895412 12.817537 15.341871 -14.563147 -0.74650043 12.743196 6.4474783 -8.9114485 6.1307106 -1.5888033 -36.13871 14.7883215 -18.34675 -19.716263 -19.626644 -14.589749 -17.426172 8.410416 3.3270648 18.866693 -6.6879706 -15.819282 -0.64005935 -1.0445042 3.8427207 15.428936 19.086834 9.132928 3.5446281 21.433664 1.4325892 3.802374 -13.031528 0.99407 -6.612419 -7.5130687 -21.2425 1.180591 9.306276 -1.0555499 -1.4440875 8.573414 20.180193 -2.196284 13.6554365 9.128064 19.953968 -5.653888 2.8562925 -0.40122116 -8.601794 -14.520663 5.1533217 -12.8968725 12.977334 16.49738 -6.116421 0.14712533 5.656516 1.7047532 5.5344257 1.8494239 0.20197046 8.772516 -21.128057 10.036703 0.9010916 3.698081 -20.254221 8.924479 5.737642 8.442967 -7.989257 -8.756409 -1.3479173 9.648834 1.656785 -2.8268042 13.481823 6.705884 16.77557 -9.300593 -6.7128544 -1.7735739 9.0956745 3.2852774 -6.9684186 0.87274694 15.719239 -1.6172309 6.0492005 3.7892885 10.006187 8.606338 -10.453945 -1.5005113 -3.2803972 -2.1273825 0.9931637 -2.2290275 9.262863 23.48151 -19.455284 -4.5814056 -14.055088 -3.3406448 15.56937 0.71710616 -2.2786744 3.0477417 12.29522 13.586554 18.218307 -1.9399596 -25.693558 0.397643 10.524866 -26.552874 30.45912 17.333471 -4.191074 22.0426 13.085759 -0.35145208 -18.174915 18.497501 26.553183 2.2355313 8.3104515 0.02497127 29.09054 16.580717 -2.7806904 -3.7314832 5.871804 16.549152 29.438322 -23.30949 -6.2435837 26.898384 -25.078909 3.9421601 17.399324 -0.45710158 -27.384655 4.814852 -8.988365 7.368365 18.862062 21.40245 26.351522 -12.206878 -13.678936 4.188484 -23.0982 -10.770598 10.251364 -11.680752 29.317173 14.161681 -14.1312065 -0.8605454 9.271644 14.225767 13.117067 -4.4461775 2.2929423 -5.6284804 28.4499 9.100468 -3.9173183 -4.9816017 2.5562124 -2.2564416 -7.9296794 -5.8014545 17.169504 2.0520015 -5.3737607 -3.0448194 1.4234616 -1.3224276 19.322392 13.551956 3.4642475 -6.5349703 -4.254061 7.242179 1.6997118 -1.7674121 -1.959011 -1.7770319 -8.091704 -10.831087 11.87061 14.055029 4.54818 3.9975035 2.5666673 -4.3416624 13.119646 13.143155 3.9382644 5.258225 -0.46954775 3.3799422 0.20449805 13.220748 -5.818283 10.599919 13.981076 -2.0356004 -3.4245136 -7.570287 -8.518503 7.26362 -16.738932 -11.930915 -6.9856505 1.8576095 3.2818456 -1.9301351 2.1348815 13.284686 -7.584638 -6.5916796 0.6982466 2.354696 18.014708 -3.9726126 -5.1858215 -5.3038445 4.7957463 0.93126297 -0.9789378 -5.4649987 12.138179 -2.5209064 0.66746825 -8.177398 -3.3937645 -1.2600502 13.000005 10.98913 6.048986 1.2802857 -2.6760209 8.171482 4.72035 -19.844168 -5.9499173 -4.453853 -1.9395992 -10.422824 -5.2993913 -3.806109 8.62156 -3.1618764 9.704115 1.1991197 9.597623 -6.33143 -1.5979942 6.4393096 14.499933 -0.79289776 22.866327 6.2948384 -3.5009863 -12.58702 -0.31634045 0.06152904 1.6302483 -6.8662424 -8.157761 1.5496294 12.186921 -9.687671 1.5241662 -6.128685 8.933307 -5.7703333 16.02386 -2.9954264 15.678928 -6.8023963 3.9379275 -19.21025 -4.176646 11.361469 8.125601 7.902052	Gamma-butyrobetainyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-trimethylammoniobutanoic acid. It is an acyl-CoA and a quaternary ammonium ion. It derives from a coenzyme A and a 4-(trimethylammonio)butanoic acid. It is a conjugate acid of a gamma-butyrobetainyl-CoA(3-).
54751688	1.6097914 11.560481 0.60328853 -1.7493056 4.3912244 -15.803326 -5.198578 7.2646217 7.662568 5.5104923 4.7725115 -10.968836 -3.5954852 8.19943 4.02582 -2.612324 3.118929 -2.602927 -20.032534 7.3152385 -7.302606 -7.3020487 -11.824487 -3.8919773 -7.8907967 0.83591485 -2.7306318 6.758787 -0.17525095 -8.671593 2.4444346 2.0369773 2.9469316 4.7889423 11.927918 -0.5040957 -0.3546731 7.647771 4.3382506 -3.305024 -7.7701626 3.725601 -3.2631555 -2.904369 -7.8415227 -0.6899926 2.014605 1.5155108 0.47136238 6.287061 8.356993 -3.1439505 4.9411488 4.7425246 8.067389 -2.5232937 -1.4637349 -2.523377 -5.682429 -5.9404144 0.74849325 -4.307835 4.115927 3.9638767 -6.256835 0.92369974 1.9367385 2.314132 0.5257462 2.6845624 1.075551 2.1963885 -9.92893 1.989852 -1.4106798 0.877535 -9.594185 7.6859035 2.5112104 5.46097 -2.8523302 -5.2483053 -0.43173125 5.332533 0.018734813 0.17746338 7.8224573 2.622351 5.9621096 -6.8316917 -3.3271935 -3.247915 1.9332061 -0.27540356 -3.5010254 -1.4303296 6.12692 -1.6426548 0.13169423 -1.9224696 4.1396523 1.0070703 -8.855642 0.43236917 4.14585 -1.83566 4.8757644 -1.1989793 2.0995784 8.067538 -5.8222313 0.3186201 -2.8511548 -2.503757 11.902807 -2.9412408 0.9170626 1.6486285 10.25299 5.8315706 8.934528 -1.8787309 -15.187766 0.012358278 6.7316546 -10.118674 17.393 6.569961 -2.6078432 8.169358 3.78797 2.6275115 -9.595171 11.308311 17.269754 2.4453645 4.247717 -1.2872071 12.504017 10.62738 1.290317 -2.976416 2.8442855 6.1448536 14.319278 -6.684801 -4.418111 14.5628605 -12.989334 1.6209277 10.433997 0.73452723 -14.364069 -0.10319301 -2.9065533 3.6792254 12.676471 9.166954 11.138015 -6.1410728 -6.221351 -1.3038527 -11.682706 -3.7037117 3.2573175 -8.625209 21.448673 5.487254 -4.585684 -2.0052962 3.1113763 1.1213963 10.256444 -4.896078 2.4308388 -1.9058759 6.5739083 1.3480517 3.65755 1.614474 -2.737919 -0.8678839 -2.1208026 -5.070188 8.292348 -2.2911627 -0.99835515 -3.351548 0.05655358 -4.2469015 12.238213 2.1196277 0.7151111 -0.63773274 -4.288093 3.1336346 -1.3506263 -4.1284347 -1.2149613 -1.4384362 -0.793029 -5.1698146 5.532883 8.983152 3.3184514 2.2784266 1.5643512 -4.479976 6.531079 7.954127 2.696283 3.2303004 -1.0258023 6.1805415 -0.8195859 8.538367 1.6480798 5.579584 3.7826571 -2.7789989 -0.9381226 -12.941609 -4.5897202 3.2198353 -6.669152 -6.639844 -2.8653474 -4.474097 2.7286212 -3.6497183 -0.47759312 6.1784463 -1.3160535 -0.35140765 -1.8511461 2.5546293 9.302846 -1.4100724 -2.2543497 -3.4329448 1.3590143 -4.5014405 -4.332813 -0.49319255 5.019061 -1.8727763 0.9372554 -4.3321347 -0.6653682 -3.3849833 5.2196636 4.259175 2.2121456 0.6719218 1.6503443 8.927911 -1.4806778 -13.143923 -3.659212 -2.6249058 -4.356066 -4.0226126 -0.28146815 2.3381426 1.7661884 -2.48704 1.5292304 3.744208 0.51577026 0.4792035 0.033686936 4.574073 5.7344337 -1.6965414 12.638863 2.5047755 2.5292823 -6.2639027 -0.65479094 2.9655974 2.9479547 -5.825775 -1.0668619 -0.75189126 3.5649545 -8.826611 -0.052204594 -5.7141457 2.6056206 -5.0278735 4.795516 -2.60286 7.55285 -3.9997742 2.1357572 -7.6696534 -1.8348935 1.9531999 0.2624757 3.5683067	Carbamoyl adenylate is a purine ribonucleoside 5'-monophosphate that is AMP in which one of the phosphate OH groups substituted by a carbamoyl group It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a carbamoyl adenylate(1-).
11966221	4.457826 22.948895 3.5871112 -6.8026767 6.7791157 -28.30406 -5.183819 15.271819 4.1238437 13.362667 15.691589 -14.569109 -0.7611913 11.148876 7.2980146 -7.8863106 8.1879 -1.2822311 -35.461826 16.90216 -21.737972 -17.742615 -19.301277 -16.902296 -16.016783 5.5130897 4.2521887 18.385681 -7.101514 -14.897965 -1.0729709 -0.26384515 4.106995 14.887183 17.618298 8.68169 6.053197 16.905659 0.16872326 3.2998366 -13.706772 2.7223577 -3.6161413 -8.55389 -19.49028 -1.276622 9.873869 -0.61046225 -3.2501056 10.765255 21.783651 0.079924665 11.415772 11.292875 16.652657 -4.692099 2.15308 -1.944542 -10.223001 -12.275714 3.6761768 -10.807564 12.145279 15.970419 -6.2833767 0.61621886 5.22396 1.3952984 3.995121 5.4814696 -0.10388473 10.041004 -21.278906 9.387054 -1.052709 2.56181 -18.492031 9.962645 6.3447785 8.989801 -6.975088 -9.930461 0.18295813 8.034554 0.5019461 -3.8322706 14.078107 5.4271445 17.562508 -9.71112 -4.261451 -6.006209 5.7307887 4.4225917 -5.599546 0.53742826 13.208873 -2.2824218 1.0470006 1.9191641 8.788984 8.199844 -12.991449 -4.2078743 2.3338413 -3.5091875 0.6940191 -0.76750046 7.256602 20.727404 -17.788155 -8.238693 -12.786071 -2.9616022 15.602653 -4.918644 -1.002784 2.7070854 12.786433 13.919328 15.318264 -1.0154506 -27.33663 -0.55290234 14.094201 -21.73329 28.3169 16.89869 -3.1622984 18.575514 14.5757475 3.0640476 -20.298563 19.757236 28.237055 1.4463276 5.200085 -2.94062 25.975077 16.796467 -1.9637359 -5.4016366 4.7522426 18.209898 31.051275 -24.189579 -6.008621 24.489391 -24.729147 5.1657653 20.150204 -2.5542746 -27.65458 4.5459566 -7.4813604 5.74126 20.844303 19.620173 22.667402 -14.766947 -13.60828 0.5531125 -23.064869 -10.48097 9.015981 -11.717451 35.066315 10.844073 -15.748626 -4.3324637 5.1062694 10.701489 14.968018 -7.0227895 2.6796048 -8.540782 26.328323 9.55422 -5.0798783 -5.0616393 5.0456314 -3.1145096 -9.226553 -1.2720679 16.884977 2.4209192 -4.3202324 -3.2225013 1.796078 -2.2310836 18.580496 9.65662 3.7331917 -7.5583773 -6.53484 7.151672 3.765305 -3.5026724 -3.783823 -3.356445 -7.068568 -13.765252 12.627993 15.973856 3.2426357 4.089914 2.8563545 -3.762889 14.742963 14.755741 6.18063 7.0116286 0.06444389 6.0977864 2.56427 13.38448 -8.283979 9.76387 11.980582 -2.8896763 -2.7714958 -12.735616 -8.904173 7.3306155 -18.199005 -10.191659 -3.045609 2.0308464 1.717649 -2.7968407 0.53895926 16.192749 -5.6187935 -4.8492365 -1.2504649 1.4393629 14.708611 -3.7460012 -2.9461207 -5.607085 5.8806286 -0.81973815 -2.3852682 -4.868263 12.167546 -4.077004 1.2008705 -9.535442 -5.7745337 -0.4141146 14.0277815 11.184813 6.2279696 0.4912393 -5.0125628 8.281557 5.324455 -21.729467 -4.055229 -3.1788142 -4.051174 -9.514095 -6.5606413 -0.98840654 3.296742 -4.76699 8.131445 3.943086 8.958158 -5.056797 1.7728509 5.7212486 11.869936 -0.012617499 27.135899 3.2107937 -2.0812123 -10.8687105 -1.4288979 2.3519955 0.19207063 -9.708819 -9.910651 4.7089868 14.0917015 -11.566001 1.7347196 -5.986019 10.768674 -6.230218 14.740781 -4.373503 17.067036 -7.8824043 1.9469898 -18.205362 -2.7228212 8.172815 6.9511156 7.847731	(R)-phenyllactoyl-CoA is an acyl-CoA having (R)-phenyllactoyl as the S-acyl group. It derives from a coenzyme A. It is a conjugate acid of a (R)-phenyllactoyl-CoA(4-).
121232656	-3.499284 4.938577 -1.6482689 -1.5678533 0.0025897715 -14.035292 -6.9423127 0.82029694 -1.2403727 4.072652 12.928362 -11.786875 1.045853 12.943284 9.612613 -1.4093848 4.677168 -0.22850555 -16.934832 9.885805 -5.541183 -6.142025 0.34037173 -9.495941 -3.0589297 0.82711524 0.69702667 14.498042 -4.4322066 -3.4332402 1.4641954 -3.1003895 4.396633 8.339055 4.242529 5.3102255 1.0128171 5.9809556 0.45707983 -2.5263593 -3.0545783 4.363268 -0.27561337 -5.8594136 1.7252655 -6.650734 8.04203 -7.178014 1.4937265 8.152038 7.2477922 -0.73695475 5.6651964 5.065253 1.240434 3.509312 -8.624579 0.23036167 -3.3435802 -3.7692783 -2.0631802 -2.3697333 -4.453728 6.2987556 -2.2551267 -3.1413915 3.3211932 2.3673706 3.4116576 0.32914406 4.588058 -0.6187841 -2.4595952 1.9109807 -2.4245434 -5.6631036 -13.535289 15.121987 10.3734045 10.430047 1.27767 -5.9057846 -0.9475119 1.3892109 1.8193442 -3.6964297 -6.89013 -3.347323 12.88376 -4.08927 -2.0668387 -5.5982594 0.8309483 1.5209684 1.5035298 0.86578447 6.1043286 -1.519439 -4.0631967 -0.07177402 -0.026661493 -7.5565505 -10.308284 -1.131807 3.8772955 4.165025 -1.2543265 -8.890573 4.697394 2.0103555 -7.319148 -1.4996648 -4.996622 -4.7529373 9.390226 -3.552194 0.7779681 3.0373168 2.2844949 9.209632 8.470503 -0.064121775 -4.7509756 -4.368291 10.964998 -12.657238 11.161488 5.897045 -7.184687 4.681612 2.5799432 -0.7546679 -10.343293 3.8129132 11.520488 6.439839 1.9059916 -4.4229665 6.610357 10.167617 -5.417906 -0.31362092 -1.5982697 2.846511 14.2329235 -11.155498 -5.0055923 3.9915912 -6.679926 2.1594656 8.486292 -4.339131 -12.630432 2.0452838 -1.3282623 5.3600373 8.08555 0.86204803 5.9499145 -8.310696 -8.445749 1.1270145 -3.0903144 -1.6891519 9.441443 -2.8429096 13.417818 8.515749 -6.8473744 -4.991015 3.1610227 5.677893 7.6425486 -1.453601 1.0692778 -0.73458827 7.877815 6.0616217 -5.013278 1.4969985 3.1506288 0.9903127 -11.184256 -4.3114147 5.698336 -1.065388 -6.268487 0.69496393 0.8321555 1.6132106 4.9680247 0.75411785 4.66841 2.3782504 -3.6398532 0.38385636 8.078115 -3.4237003 0.95046824 -0.0682934 1.4421773 -7.984537 5.7912993 6.92733 1.9327583 0.025890946 -2.1175494 -3.1231523 5.5637317 4.327518 -3.6249733 4.8729973 0.7927515 -4.758493 5.3785815 1.9170388 -0.40269896 0.55457926 0.13295388 -4.14264 2.827449 -6.3382463 -10.050047 2.2653217 -6.682493 -3.7644496 3.1368532 1.4585569 1.8216821 -1.6219065 5.889389 12.8309355 1.8072362 -2.5922549 -3.54077 -0.64167506 0.19371518 0.3297752 -6.746582 -4.420884 -0.88029176 -6.12656 -3.7688615 0.17356136 1.3979317 -0.40435174 3.5091114 -2.838216 -4.563997 0.42521968 2.0380614 8.998736 3.676653 1.985268 -4.3380117 -0.91234726 4.048334 -8.351421 -1.2450863 -5.1624336 -1.4877982 -7.9938054 -3.9013453 2.0997708 -7.728668 -0.99051577 1.3822087 1.8737397 0.65030885 4.6314564 1.5961139 -6.018116 1.636415 10.605378 10.752309 -0.7465901 3.967544 4.623868 5.0938683 -1.1116346 -13.816437 -4.549159 -6.6305056 9.122608 9.8391485 -7.1664257 5.295682 -1.9206766 10.146227 2.347617 2.9101326 -2.149848 10.715393 -3.2337883 2.6991286 -6.2751684 0.13715205 -3.5974033 5.860735 8.09765	Glycosmisic acid sulfate is a guaiacyl lignin that is glycosmisic acid in which the alcoholic hydrogen is replaced by a sulfo group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a guaiacyl lignin, an alkyl sulfate and a member of guaiacols. It derives from a glycosmisic acid.
22563	-0.2756446 5.227698 -2.7461379 -3.4160206 1.0066797 -1.4293118 -5.0680494 1.2158554 -0.80421096 1.3006585 5.2018566 -5.726404 0.113527074 4.7748404 0.3344512 -2.1483607 -0.9545973 -1.1892425 -8.17296 2.1805813 -4.066684 -1.9097649 -1.4645817 -2.1389997 -4.0445642 0.42232543 -0.7742008 3.8044016 0.30875462 -2.2024693 1.9073706 0.45565766 1.0488172 6.2780156 4.0021386 3.5278416 0.34437227 0.6406621 2.0718374 -2.4404612 0.44602537 -0.21527678 -3.3814354 -2.4728584 -3.2746031 -1.7995353 3.6581433 -2.254059 1.3821453 3.660207 2.3904653 0.82342964 2.7352664 2.5685408 2.177057 1.1719416 0.30950335 -0.81848276 -3.6380246 -2.2361476 0.28531653 -1.3221152 3.1134243 3.0225468 -2.149115 -1.42231 2.0413747 3.6198368 -2.1608658 2.2346792 0.17261702 1.3959442 -6.079427 -2.1613503 -2.1184688 1.912179 -2.1093712 3.3040783 4.235441 4.5031524 -0.88004684 -1.6341437 0.55137384 1.7927244 -1.0766159 -0.46276802 -0.83620536 1.1275628 4.4796944 -2.4845872 -3.3668046 -3.6649158 -0.007367655 0.5718043 -0.11794084 3.1046464 -0.8439093 1.3003633 -0.9536756 2.1657662 1.1914849 -2.3158207 -3.077145 -0.10309557 0.73069715 -1.0999602 -0.06522988 1.5387859 -0.8242842 2.2679896 -4.110601 -3.4668403 -4.1856666 -3.2371192 4.267661 -2.1679156 2.154842 3.3614817 0.7930624 4.1390514 3.4671707 -2.3949947 -4.725053 -0.278883 4.2466755 -1.5440735 8.828664 2.3073833 -2.0630586 2.426481 3.6774032 -0.7561436 -6.390709 3.074652 4.632752 0.0916603 -0.92155266 -0.4434173 5.217618 2.364234 -1.2369583 -3.3150434 -2.2417448 2.9845417 1.6705348 -3.871552 -3.5324554 3.9808178 -6.556177 -0.46575594 3.0350754 -0.40801838 -6.895319 1.609345 -0.6489095 -1.8999317 3.221469 1.2487582 0.24911594 -4.695835 1.1414825 -1.806641 -5.1412907 -2.5567183 1.7013454 -2.9535792 5.425781 3.0701022 0.36261725 -0.724277 -1.2166023 -1.774926 3.572915 -1.647006 1.1078752 -2.3629284 1.8714409 -0.14578734 -0.70826346 -1.5773243 0.8590462 -0.79240185 1.2368091 -0.6689232 4.1932597 0.58385557 -1.0546001 2.7556472 1.1067909 -0.1250084 5.514407 0.5770839 -2.1875567 -2.2124436 -0.6790423 -1.3765209 -2.0337863 -2.4928937 1.1011183 -1.7833118 3.131691 -3.066023 1.7677464 2.5151238 -0.6667688 2.1757112 -0.7876015 -0.7104744 4.9910398 -0.41745842 -1.96376 4.083754 3.4382174 5.316887 1.2728003 4.5928655 1.1115656 2.9709015 -2.8276067 0.7678222 1.3936807 -10.123147 -3.0541842 0.37581444 -4.4575324 -0.0017467774 3.0301087 -6.450514 1.7276152 -0.45274597 -1.0886676 3.6889107 -0.33663848 -3.108089 1.5443717 2.5312417 2.7330213 -0.22208184 2.7987545 1.8309674 0.4533519 -2.5681791 0.30612367 -0.23060423 -0.14538339 0.5899492 2.008056 0.25436857 -0.11432141 -0.0083634 1.5580056 1.0247276 3.8707237 1.2953414 -2.2333627 -0.3609508 2.0317225 -1.594202 1.4774367 -1.9766201 0.25717574 0.06422484 -3.755726 4.4125004 -1.2008154 1.5993475 -0.9603964 2.1183925 2.003941 2.5772305 0.36444706 -0.039123215 1.4705501 1.5169318 6.9535065 -4.332597 4.634065 0.5639146 0.41773736 -0.20322166 -1.7506782 -2.3552492 1.0639096 3.9447482 2.4851005 0.1852721 0.8437015 -0.30047676 -0.056493893 -4.308509 1.3045319 -0.053807035 1.7414626 -4.873846 -0.2340615 -2.9707894 -0.5439212 3.7429314 -2.8618474 -1.2567784	Deethylatrazine is a chloro-1,3,5-triazine that is 6-chloro-1,3,5-triazine-2,4-diamine in which one of the hydrogens of the amino group is replaced by a propan-2-yl group. It has a role as a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.
5288907	-3.003727 5.6471972 2.3282292 -0.8903277 -0.56442225 -18.241533 2.501415 -0.43521035 10.0482855 3.8366535 -0.9742949 -4.352793 -7.8139453 3.5541441 3.459619 -1.895849 4.3798723 -7.5291443 -18.806805 9.428181 -5.167654 -13.252347 -9.138755 -5.1219554 -6.445404 2.0115564 2.805397 4.8380456 0.8935085 -4.8960457 1.4868027 -1.1829579 3.4587665 8.456076 13.464604 1.6280048 -4.241947 8.053664 3.176644 1.6103758 -9.292558 4.433318 -1.3808181 0.74479926 -3.0975819 0.15087672 -0.7316665 5.7229934 -2.1177237 17.465084 6.261847 -2.1848378 8.266132 2.18053 13.121236 0.85860616 -3.508389 8.561112 -2.6841426 -2.0510058 4.6467547 -6.2317085 1.6662022 4.569212 -6.9573464 1.1942936 4.6102233 4.160855 -0.6653459 -5.687683 1.7066952 4.434908 -9.908991 2.4707491 -0.5924767 -6.8033013 -15.084223 8.782477 0.33771592 2.8534577 -8.520239 -7.652335 -5.0655365 3.5010498 5.34285 -3.0975153 6.344776 2.7860365 6.351758 -2.1268914 -1.3350083 -0.43421292 -1.1086571 4.998855 -1.998499 -3.6413984 7.4915395 2.181536 -0.5297275 -3.8123696 8.010076 -1.5692023 -11.985432 -0.7293776 7.8611426 2.909795 -2.8051233 0.8513883 0.9591425 4.1610603 -6.7278986 4.522 2.6768649 -1.6275754 11.446989 -8.850584 -2.6485255 6.043185 8.5855 7.4425244 7.2067585 2.4021676 -8.885301 -4.3831205 5.9925084 -15.19275 14.4638405 7.6419845 -11.18984 7.0158987 0.2068621 4.6509476 -11.219604 14.096171 18.401102 3.401002 3.9212341 -2.6230428 15.408261 11.457055 -6.1379027 -0.8526873 3.2406678 4.3452234 18.636566 -7.9892726 -6.9003706 13.355937 -10.260622 1.6335227 7.0132003 2.6952934 -7.975773 3.2683387 1.0833117 4.259138 16.347227 7.3806257 16.514557 -4.3693547 -16.820127 0.88111377 -7.3862977 -0.77290475 4.3485904 -3.2489321 24.349743 7.268456 -10.472454 -0.74739695 6.7282505 9.4886675 7.6030126 -0.85440826 -2.633411 0.38745564 12.255944 11.885386 -3.56182 -1.460721 -8.056817 1.1656296 -9.949238 0.36389172 1.1210598 -2.671968 1.590878 -6.7858424 2.949153 -0.64341533 7.296296 4.4136558 3.3606584 5.326835 0.27555323 5.882002 3.1244242 1.6284733 1.8487918 1.1978714 -0.5021054 -1.3139763 4.5164638 11.869365 3.3125536 -0.39699543 -0.07296479 1.146807 0.63648224 6.769599 1.866563 -1.5637687 -5.785139 -2.5601406 -2.4604092 7.1803994 -2.9509504 -0.80185264 4.5151386 -4.5273056 -1.8699604 -0.46265587 -2.4650707 8.507461 -3.827604 -8.052264 -7.6459155 3.6369302 2.7949872 4.161124 0.15076332 2.8870068 1.0577316 1.4831493 -1.882228 1.8352288 8.107555 -0.807204 -11.337707 -5.1547766 -3.01561 -0.9636185 -1.7765255 -1.3071413 6.170133 0.86707497 1.9927616 -5.2671885 -3.155494 -2.4639456 4.1674004 2.9297218 -6.0720196 5.470103 5.101867 7.247185 1.2200464 -12.189226 -4.4111648 3.3953261 -5.7049737 -5.533949 1.735381 -0.4244285 0.62069374 -2.8694675 6.360116 4.707202 8.967527 -1.9324416 0.5547519 0.76107585 2.0846274 2.2360094 12.312491 11.44955 -1.9998884 -5.4952817 5.3208694 5.694161 -0.871007 -1.7739613 3.4358108 -0.0111016035 8.013853 -7.8702345 -4.666727 -2.7815933 10.219425 3.1328642 6.0660195 -6.799311 14.612331 -2.031585 2.2520733 -13.932095 -1.9226553 -3.9512923 8.044449 3.4331758	Beta-D-GlcpA-(1->3)-beta-D-GlcpNAc is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
67206	-2.1376595 5.860704 -2.8177073 -1.2508935 1.3718076 -6.5736895 -5.3036513 2.8941705 -2.7651103 0.76918656 3.909168 -4.103025 0.8130664 8.335331 4.132876 -1.7372665 2.9626553 1.1663772 -8.1841545 4.0141115 -3.909917 -1.7824936 0.911402 -4.523184 1.1343778 -2.2732635 -0.9754066 5.8188705 -1.4376407 -3.2892222 -3.095167 -1.0735031 3.3661804 2.2240288 0.29698455 4.4598403 2.3719323 1.577941 -0.34208274 -0.5713883 -0.5861232 2.2618186 1.6956029 -4.583488 -1.8127023 -2.0506575 6.867528 -2.4629076 0.27216896 1.8458649 5.958304 0.24790482 2.1912563 3.0063658 -3.6679935 -1.8130704 -3.1241245 -5.9611664 -5.4637113 -0.121252626 -1.9013318 1.6774005 -0.35623223 0.82592285 -1.5597963 3.1967397 -2.7155163 1.8717272 -2.3919027 3.0835576 0.65573037 2.0269437 -1.3777611 -0.080993906 -1.5869986 -2.0467107 -3.345849 6.8449326 5.0717964 7.4169436 2.2388663 -3.8365517 1.9742314 0.29471758 -3.8855116 -0.9856514 2.1443615 -3.3402236 5.5605135 -1.7643845 -1.3278383 -6.1913514 -0.36101416 1.2327459 0.90496945 1.8967729 -1.3763169 -0.108855955 -7.008009 -0.05848059 -3.4790735 -3.831768 -5.4615235 -2.530475 5.1243873 0.33890894 1.1579742 -3.96546 1.0929309 -0.52169716 -2.0007517 -5.1751885 -3.6054294 -2.180275 6.5334225 -4.0376663 4.0913973 -0.1887883 1.0937548 6.039048 1.5759144 -0.44531208 -6.600264 -1.7453856 8.395736 -4.711768 3.2162414 3.433441 0.3976348 0.91928947 5.324611 0.4789286 -7.331668 1.0420673 7.0068464 3.7610047 -2.3230486 -5.8452153 -0.030086637 6.260097 -1.6893699 -1.2525027 -0.4055718 5.151504 9.672063 -3.254477 -0.6981782 0.4854252 -5.9232984 1.5505495 9.566578 -4.486809 -14.882831 2.0922968 -2.1403036 -0.22050726 3.7417555 -1.1565868 -0.37928766 -8.563762 -0.30718178 0.4439241 -4.0556436 -3.1320093 5.2998505 -3.7572412 9.790452 3.3789947 -1.928024 -4.293379 -2.1059766 -2.0527964 5.9162683 -2.3126323 3.8014212 -3.6661553 3.466556 -1.5143754 -4.1953406 1.1375607 7.1328173 -0.8832761 -4.4865746 -1.6066794 4.3735003 -1.6209557 -7.3014483 3.5112655 -1.8476796 -0.96236444 7.1757474 -1.6273271 -0.7006701 -2.9297314 -6.7778053 -1.2841849 4.4171734 -1.095631 -2.3658438 -1.3245236 1.808767 -10.063904 2.3928418 2.4621372 1.2280993 1.6970918 1.3353446 -2.3803918 6.65821 2.5699444 -0.15233994 8.494623 0.7671986 1.9496326 5.6832013 0.6729217 -2.0443788 3.4027684 -1.7499171 -3.7316158 1.412814 -9.070433 -4.737763 -3.8357418 -6.895783 -0.4627139 6.2239885 -3.894145 1.8205463 -4.260819 1.7070091 7.3598833 2.8948684 -0.5542363 -3.7837439 -1.0052432 -2.7008765 -0.38672912 2.0937498 -1.7553692 0.45625508 -6.153698 -4.454545 -0.2676655 -0.60924333 -3.131269 3.4206092 -0.43437222 -2.977829 2.981041 1.7954919 5.256465 3.4250312 -0.634399 -3.5879095 0.07445141 3.5116453 -4.931062 0.7871887 -5.3627915 -1.1685797 -3.1607466 -7.3935094 3.6918268 -6.6570334 -0.549975 -1.9017456 0.59238565 0.40042725 4.072096 3.5547578 -0.8999197 0.79582405 8.036973 8.632518 -2.8976946 4.3533716 4.787609 0.66129106 -2.3198936 -7.08614 -7.6983657 -5.2432923 6.4455466 3.2479343 -3.5879848 4.107897 -0.69848937 5.2162223 -0.4653705 0.2701413 1.655673 6.667666 -2.3634877 2.126099 -2.9190803 1.5455683 0.06695907 0.8747457 3.9218445	Viridicatin is a hydroxyquinolone that is 3-hydroxyuinolin-2(1H)-one which is substituted at position 4 by a phenyl groups. Isolated from the mycelium of several Penicillium species, it exhibits strong antibiotic activity against M. tuberculosis and also against B. subtilis, S. aureus and S. cerevisiae. It has a role as an antibacterial agent and a Penicillium metabolite.
70698333	6.361078 5.965883 -2.4690218 -1.8237716 -7.682222 -2.239171 -5.9824815 -1.735516 3.1716805 11.519602 14.128803 -11.178167 -3.871832 17.87989 5.757032 0.045143306 19.20888 -2.9335845 -12.003134 5.1986446 -3.9149678 -16.200062 -9.977902 3.1042085 -11.572374 4.071865 -1.3071359 19.533037 -0.2540903 -10.571841 2.752001 2.4121883 -3.2605968 8.224499 14.975986 1.1344143 -1.7781017 5.884793 -6.9151506 -0.47890526 -7.5049205 5.209096 20.080318 -6.291309 -3.6496654 -0.907229 0.95655257 -1.5198066 -3.0883524 4.465699 8.079137 -9.167106 5.464954 0.4297774 1.4820756 13.325351 -1.1967806 10.119042 -1.9657563 -0.75578177 10.151211 -8.75202 -5.2404275 17.643154 -6.077706 -5.148209 3.8724382 6.6632013 2.3713164 -7.0079746 -7.901714 -0.13683364 -10.837072 -2.1043878 7.62323 -5.03391 1.1624753 15.503492 5.638923 7.268941 -3.6657727 -2.7804184 -0.530248 11.028296 2.8552575 -6.240518 3.4842122 -8.398833 14.137013 -4.61112 6.5075636 -1.7392808 -4.7037163 2.344104 -1.3284907 8.124321 -0.41095316 5.445548 -8.8638935 -5.4493384 1.1892219 -14.700748 -7.519146 2.244569 7.1596727 8.502886 -8.447047 -13.020596 -4.60938 11.353863 -12.542813 7.407608 2.9613538 -2.9704864 9.081292 -6.4313307 -0.4356684 -3.5899127 6.7530375 11.764805 4.367989 6.008377 -4.4689965 -3.2558665 12.898118 -14.898354 11.920042 2.738161 -4.160186 9.711351 1.2748791 1.8005518 -12.36893 1.0695548 10.646439 6.9951577 5.1118045 3.383601 12.710486 10.442337 -7.834373 -0.1758804 1.7231065 6.3489437 1.0188767 -8.662104 -10.298349 5.4228563 -4.425869 -2.6035886 -7.4495196 -3.5928104 -10.351484 3.6714501 8.048894 -2.5516205 4.895596 5.5660458 9.974434 -6.1890483 -3.811412 5.20069 -6.78846 -3.6721864 -15.378804 1.9789227 11.593327 2.9848125 -9.060732 -6.395211 2.9950273 9.104399 -0.74370486 0.9315735 -3.7386951 -4.790071 -2.7572844 7.75099 -2.300496 3.7835836 -7.4859657 5.7304597 -11.368231 -1.3370588 7.0498824 -0.06679221 -10.130908 4.0601788 3.076077 0.96019864 10.454885 6.4315305 6.2623343 -9.643236 7.1915026 0.7737181 10.980642 -3.2719676 2.3655677 4.357015 3.0503283 4.082395 5.8082476 10.828176 5.0562596 7.031899 9.033577 -1.6361892 5.087839 6.5902596 1.0562694 0.4688328 -7.91616 -10.365697 4.570483 -0.25653327 1.4845486 -3.0151463 1.261176 4.547307 7.3674517 -7.2417893 -7.4666467 -1.7192165 1.0007459 -12.19484 -2.309775 2.132033 2.1898265 8.498155 -1.8791716 2.227854 6.0588636 -6.770037 2.8404732 4.414888 4.3782096 -2.299819 -4.222021 -15.959934 -8.1186495 1.1667519 -8.164314 3.4970255 -10.250219 -3.4360905 -1.476508 9.942 -5.76341 -7.098364 2.1273258 1.5734148 -3.7212086 1.7855132 1.0464954 10.987543 6.7152505 -3.9494126 3.8599699 -1.0909115 -11.201405 2.2352366 -8.986982 0.59667236 -5.9408517 -6.656817 4.8599033 -1.011138 6.336274 -4.1143184 1.2244747 -1.8949516 -5.66449 14.481411 8.555786 -1.1104888 -3.1539273 5.1840568 -2.2883766 -8.817245 -16.400135 -4.154683 -1.1966754 1.9047261 -0.86057246 -6.2709126 -15.833617 1.2906576 13.004054 6.7153597 5.9119062 -1.9169521 17.483267 6.9125495 -6.7369576 -14.967764 2.603283 -4.2526 2.2430525 8.556629	Glycyrrhetaldehyde is a pentacyclic triterpenoid that is beta-amyrin carrying two oxo substituents at positions 11 and 30. It is a cyclic terpene ketone and a pentacyclic triterpenoid. It derives from a beta-amyrin.
5281605	-2.4718716 3.3413947 -1.9373429 -2.29878 0.39973134 -7.2102337 -6.1933665 3.5172548 -0.96038425 1.6484044 7.1641746 -7.1603236 -0.13979873 10.115492 6.9099703 -1.2629924 5.383384 0.35188687 -10.994597 4.308782 -4.0392637 -4.45716 0.9981222 -4.505613 2.8696647 -1.3178539 -1.5415692 6.9176173 -2.8896458 -3.0380569 -1.8454775 -1.2766166 4.1391697 2.8888834 0.31298572 4.2900662 1.562487 1.4362139 1.8295333 -1.0423158 -1.5997984 1.1096954 -0.8865744 -6.4936714 1.1500243 -1.5117496 8.558818 -4.143906 1.4849199 6.537274 6.509069 0.3207419 2.6313465 3.7729154 -2.6066728 1.6160659 -6.307388 -4.9436374 -4.4418044 -0.89359546 -2.140809 -2.9129102 -1.3907483 0.7019528 -0.34244365 0.6515907 0.25313687 2.7685993 -1.7759573 5.102919 3.1456015 -1.3904855 -1.0983043 1.1310589 -2.7078166 -3.8868146 -6.15046 9.772841 6.59358 7.114802 1.2920611 -4.541186 0.89506686 0.30471537 -0.619138 -1.0344397 0.47870356 -3.0768325 8.76629 -3.2747574 -0.89769435 -7.7870913 -0.83911383 -0.27408352 2.0487916 0.9111984 0.18577577 0.56741685 -5.59923 0.06453876 -1.6237109 -6.6165724 -6.847545 -2.1466436 5.301054 1.2500217 -0.16726318 -3.4935272 2.412408 -2.6367695 -4.383094 -2.0563548 -2.2898114 -0.6206409 7.079951 -3.9641333 0.8230561 -1.9500644 2.4580634 7.3379035 3.4972837 0.3999787 -5.2333565 -3.2580192 8.03984 -5.291838 3.755855 4.9618044 -4.1957383 0.9226588 3.1697745 1.7263503 -6.990143 0.87817943 9.135217 5.2795706 -2.8154855 -5.465774 1.7604898 7.3293285 -2.6939077 -2.894805 -1.2122556 6.345289 10.576434 -4.795959 -0.73177356 0.31153217 -6.4001245 -0.34096682 9.9748535 -4.3903594 -14.446202 2.7572246 -4.5449457 1.9865289 4.696709 0.7971061 -0.8176997 -8.07846 -1.8514719 0.8894404 -1.989392 -3.314248 9.35939 -3.484702 11.539903 4.2676687 -2.1267598 -5.0777984 -0.76173764 1.466315 6.3255787 -2.455399 1.9741418 -1.1868033 4.668296 -0.15783462 -4.7836246 2.738492 5.3450203 -2.4729412 -8.655258 -2.739604 3.5330484 -1.6097555 -6.4809623 3.9163563 -0.8906857 1.2515944 5.795126 -1.4011135 -0.08630533 -0.24699982 -7.6796465 -1.2720006 3.7168584 -1.335736 -2.3505137 -1.887238 1.3128743 -9.441933 1.6433108 3.4231997 -0.9041762 -0.66200304 0.03490545 -2.3745663 5.135174 2.2245946 -2.1166096 6.9605565 0.2286573 0.6659628 3.8160164 1.1924701 -1.612728 5.029615 -1.6370007 -4.397744 1.4526762 -8.465474 -4.7566657 -3.1065042 -5.7216578 -0.62304986 7.9376755 -3.5175436 2.128847 -5.3298874 3.8952613 8.712518 3.039886 -0.99273723 -4.7516274 -0.82597333 -2.6546628 0.649531 -0.033011742 -3.0722866 0.19387317 -7.0590143 -6.1984525 -0.15922725 1.8296934 -2.308926 3.896523 -0.7593713 -3.2380495 2.3661938 1.0805244 6.231402 4.223491 -0.18029705 -3.658951 -0.6972153 3.4656224 -5.586535 1.3491888 -6.734364 -0.07134619 -4.6675725 -5.3877316 4.5510073 -7.363942 -0.54588336 -1.559619 1.0503765 1.1397479 5.974819 5.0498476 -2.666359 0.058605105 10.854114 9.215211 -2.005852 4.8684125 5.593919 1.5638022 -1.5433941 -8.4788685 -6.917328 -5.1214614 6.5298877 5.406607 -4.376222 3.5571923 -0.47382042 7.0114336 1.8017149 0.53991157 0.90244687 6.2227654 -1.7194132 2.7201288 -3.6226978 2.3464298 -1.7984108 1.798569 3.3653092	Baicalein is a trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7. It has a role as an antioxidant, a hormone antagonist, a prostaglandin antagonist, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a radical scavenger, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an anti-inflammatory agent and a plant metabolite. It is a conjugate acid of a baicalein(1-).
5353454	-1.2249272 6.793158 -2.9243984 -3.3748026 0.49910897 -7.695719 -5.9726906 3.3809688 -6.366109 3.1921191 7.245897 -7.3689065 2.9355137 5.2180724 3.526775 -3.6929624 1.3380094 -1.3479081 -10.928979 6.5320873 -7.3037024 -2.763537 -0.7566004 -8.441065 -2.0284078 0.293903 0.5778148 8.037486 -1.6694596 -5.7921886 -0.75771385 -0.5956245 2.0712626 5.1430926 2.2419302 3.3701477 3.4367278 2.4256518 0.9181125 0.14938098 -3.4553428 2.222012 1.678048 -5.8083687 -3.3980541 -3.0617654 6.2185044 -4.0798783 -1.1192765 2.1072679 7.7906914 1.6856092 2.6283336 2.9847565 -1.8630663 -0.12596154 -2.3261366 -5.34008 -3.240376 -1.7869921 -2.0492868 0.5732611 -0.6154631 2.5281718 -1.83097 3.9651258 1.2048202 -1.4309523 -0.40531838 0.91187316 1.4140198 4.0962515 -4.171676 1.0342929 -4.4584103 -1.6480192 -4.5850215 6.643687 6.8245854 7.383561 2.4165154 -2.9872959 -0.19401135 0.7450309 0.16374032 -3.3624208 -0.52769405 -2.0129912 9.053614 -2.163837 -2.8617487 -7.8471293 0.16758853 0.5143913 0.8097554 0.3726456 1.6981521 -2.1933398 -6.700351 1.3162876 0.9070374 -3.8493075 -4.3043547 -2.041781 2.1212637 2.5432358 0.6297757 -3.440926 0.33477217 2.8960779 -3.2794595 -3.829282 -5.675803 -2.803088 3.8416517 -3.0276496 2.64083 3.6379893 0.65876144 5.9427767 2.5264378 -2.242527 -4.090405 -0.48462218 6.457594 -8.505142 6.4587245 7.6753006 -0.40115875 0.45056176 8.019879 -1.4883376 -8.632258 1.3463249 6.10728 3.122226 -2.5796037 -5.2510843 2.9620228 3.0234473 -1.5406158 2.1533132 0.83474207 3.477339 9.777891 -9.186278 -2.761619 2.4855247 -5.3096824 1.5701245 7.3643146 -6.309788 -10.07442 3.1498144 -1.5677828 -0.77532315 3.8180811 1.2866383 1.774732 -7.441339 -1.1969955 -0.6934977 -1.9142468 -2.0685585 5.4025598 -3.379 10.714124 4.736427 -3.306999 -2.1318924 -1.7112672 0.2648081 6.5854006 0.24248344 4.1322327 -5.0819435 5.397481 -0.8553398 -6.6475315 -1.0241338 6.98394 0.40319654 -7.046915 -2.103589 4.5298796 1.2308346 -9.062615 2.1440656 -0.87751025 1.429287 9.492629 0.1700201 0.5213244 -3.1629238 -2.6037912 -1.8298647 6.1888356 0.9622333 1.0494764 0.8185199 1.8179002 -7.17427 1.9555168 1.8198308 0.6545324 -0.12329606 -0.5831789 -2.1869042 5.883657 2.6263208 -1.6513327 7.381546 3.9460933 0.6472629 7.744983 2.0632315 -3.5373037 3.2077708 -0.15775979 -2.0081923 3.8512995 -8.360437 -8.250827 -2.0261884 -8.510992 1.4767026 4.0456624 -1.8774275 0.26716387 -0.46457452 3.588734 11.324104 1.3597468 -3.4567087 -1.4684551 0.29307172 -2.1450644 0.6531158 0.3573052 -1.76239 -0.008947492 -2.8530695 -1.8898911 1.6805359 -2.0884624 -2.619808 2.650484 0.27363318 -6.79709 1.9710222 2.1218784 4.891179 5.4658947 1.6360534 -4.0808616 0.51227844 4.2145576 -4.2052813 0.5596018 -5.8379107 -1.4268342 -2.4553282 -5.8051844 2.1274214 -5.6906214 -0.1120989 0.8740672 1.1080424 2.061845 2.980156 0.5108552 -2.0487385 1.0227422 6.453254 9.971517 -4.133369 3.292615 6.3142624 1.9552978 -2.0412073 -7.802564 -6.2571487 -5.3334837 7.232299 4.628046 -2.0765188 2.9232004 -1.4381415 3.6698415 0.82445335 2.2753644 1.2021484 6.812364 -2.8336828 2.5136757 -5.3949656 2.202684 1.9621599 1.4849136 4.4048824	BW B70C is a hydroxamic acid that is urea in which both the hydrogens attached to one of the nitrogens are replaced by a hydroxy and a (1E)-1-[3-(4-fluorophenoxy)phenyl]but-1-en-3-yl group. A selective inhibitor of arachidonate 5-lipoxygenase, it can be used for the treatment of asthma. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is an organofluorine compound, a member of ureas, a hydroxamic acid and an aromatic ether.
25244523	-1.1192343 4.184697 -5.7005243 -17.046535 -8.350035 -7.1251745 -7.9717884 9.093248 -7.262907 14.010422 13.499911 -12.533243 12.504068 9.089977 10.281934 -11.8850355 10.780473 1.5435243 -25.264565 -9.794053 0.42026842 -12.105352 -5.604867 -20.042858 -4.4343963 -2.4724257 5.7984753 31.632921 -10.523496 -12.433508 -3.260139 -2.0403 7.065986 5.7134924 15.483845 10.798335 -0.40453035 9.394804 1.6601249 0.6363695 9.426666 -6.074037 -0.09281958 -16.05449 -13.332523 5.5156736 3.0237112 2.0952494 -1.9241197 12.962616 14.504378 -6.2254815 16.137886 17.858442 8.847506 -4.297646 -9.526809 -7.0774918 -2.303817 -12.411991 7.8160644 -13.329724 0.788794 19.082138 -8.559572 6.367722 5.8691607 -5.395697 13.013144 2.6010914 11.491209 6.30173 -19.557745 3.409605 -7.7400365 -0.85329103 -13.693584 7.4375467 11.560827 -5.3717995 -10.252646 -1.608552 -5.5177655 7.831434 4.285379 -0.5194022 0.55973244 -5.354597 14.99542 -4.588786 -2.6379735 4.568098 16.614044 2.8759315 1.6222181 -0.29904696 10.303599 0.39662036 2.28575 -3.167711 5.0827236 -5.207451 -16.724144 -8.69416 -6.1058674 8.661766 -2.344529 -4.262635 10.659374 5.957416 -6.5083947 4.1520605 -20.728247 -3.5653508 -4.0267043 -9.265619 -6.3053055 6.5204954 10.62275 25.260416 16.917028 2.338219 15.16957 5.924955 5.919666 -27.69501 16.607141 17.6444 -5.1529922 15.575347 12.266388 -3.048823 -20.157 9.743804 19.524748 -1.5350131 -4.3446198 4.1835084 34.809402 19.344645 -15.329158 -0.55139625 -3.3807282 14.148962 13.439671 -44.546326 -6.3163557 4.3296533 -27.485397 4.6169195 -7.3109317 -3.0993633 -32.559383 13.438985 6.5395837 -2.5029664 13.801021 20.98705 27.684341 -13.963243 -27.33314 6.731459 -3.334837 -18.137514 8.919747 -3.9312482 6.387679 20.149712 -13.421889 2.5963488 6.4365597 17.733479 0.6405372 6.748459 -9.809526 -5.6405196 22.169636 17.094797 -12.849121 -10.040734 3.8282135 -1.1047534 -17.687311 -2.9722195 17.653471 4.4369745 -12.464787 2.9877777 0.5873021 6.2860465 3.4317927 21.913614 8.041192 -6.0137625 -1.205622 2.5024183 14.543465 0.80990684 4.3757424 7.020825 -1.3707855 -2.5221553 9.271367 10.305614 -4.4766893 -5.8283496 6.1976404 -8.743171 7.605135 1.6625286 -12.825052 10.681866 1.5911219 -18.107168 11.118067 -5.218707 3.7338758 -1.3434875 15.089675 -6.035968 0.8702501 15.862013 -16.472237 8.588291 -25.998558 11.681844 -4.4756985 4.675369 -0.45168704 3.0314875 4.495039 7.497668 -8.093865 -12.312133 5.0195026 3.5334818 5.2901816 -9.652259 -7.736705 -15.532778 -2.882278 4.7394633 -1.8952812 -6.064674 -4.332057 5.279747 1.8554368 0.26617137 -8.096984 17.119764 7.3148584 1.3464406 1.926247 3.002014 1.1504457 -7.0164204 11.75882 -13.17352 -4.6376987 -8.20552 -3.3864145 -22.44912 -10.997868 2.1454582 -3.4388738 13.194649 8.235957 7.2011056 8.782071 -3.0899389 -7.705949 -5.867859 7.903101 13.625425 3.2833812 11.18516 0.43611717 5.770834 8.290064 -1.1570948 -24.012386 16.559309 -12.56232 -1.6135333 14.544991 -5.1837645 -0.9171563 -3.0217302 21.766726 14.8331785 16.496542 7.4402714 12.266165 4.478075 -0.6655093 -12.965957 6.9963317 6.573098 6.9539695 5.648932	3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a octaprenyl group at the 3-position. It is a conjugate acid of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoate.
5329102	0.17833965 7.784146 -5.538401 -2.4508445 0.84781486 -1.6670029 -5.9693427 4.1181965 -4.89795 2.1281633 5.8059154 -8.390433 5.2500043 10.681588 2.0892136 -5.226399 5.4569 1.5027096 -12.2847805 5.137381 -5.3331895 -5.348301 0.4370315 -10.823546 -1.7315694 1.1526223 1.7250906 6.590716 -3.2010047 -8.176486 -0.91755986 -1.8437307 1.0457621 9.120492 3.2669752 8.683763 1.8587005 7.686482 -0.69361013 0.8973503 -0.18032888 -1.6602601 -1.517776 -10.01969 -2.6470096 -0.5950615 5.0451016 -3.0460074 1.8432056 3.1830978 8.228124 -1.1780099 4.1044793 8.483252 -1.6424379 -3.6283262 0.98711604 -7.7242336 -3.3154378 -1.1407467 -2.1171916 -0.092887774 0.2416015 4.991004 -0.86998934 2.308076 0.7484034 3.3474152 -2.002936 1.1711442 2.2864153 0.955473 -6.05404 -2.6820233 -3.116768 -2.6864955 -3.9894056 7.5005555 13.994356 9.605347 2.6475625 -5.069318 1.4186938 5.991819 0.6635104 -1.8808877 2.032681 0.1550051 10.053958 -4.622716 -4.7367496 0.11223261 1.3095801 0.1951635 -1.8084179 4.479529 1.9887339 -0.3675778 -1.8336723 3.6142225 -0.68177193 -8.013707 -7.451658 -1.8499469 1.2927942 2.6911473 4.2280927 -3.1399932 -0.4207789 4.9738216 -5.5031104 -2.4973211 -9.060798 -5.1955943 4.659211 -2.5208623 1.7859907 3.4276848 -0.28224596 9.395805 7.7776666 -3.2731822 -7.7088537 -3.5177345 9.334563 -11.659706 12.100941 3.5796313 2.2493083 8.302471 12.280899 -5.378195 -12.7913885 4.181313 12.306988 3.421406 0.1641883 -3.667521 7.9254403 9.6896715 -4.597542 -1.8710766 -3.0556538 4.7580647 8.320954 -8.412295 -2.4500177 4.643525 -6.871076 1.8126395 4.9144907 -3.7497332 -17.582394 4.132786 -2.4097426 -6.0443654 8.491225 2.956389 3.2373822 -9.322454 -3.3000674 1.0205011 -8.392738 -2.8799675 9.196502 -3.4040155 9.105813 7.980812 -4.6060905 -0.8849195 -1.4788694 1.9355553 7.7963777 -0.89187336 3.1536615 -4.2629185 8.553432 4.5452156 -5.226102 1.2442116 7.5738955 -0.6966677 -6.211325 -3.6502037 6.026243 -4.2907853 -11.301513 7.686189 1.6774209 1.0230047 9.314564 4.826081 -1.908786 -1.1288851 -4.0660253 -3.0557585 4.070074 -2.9617682 -0.085657254 0.97339964 1.0272216 -9.212454 1.3784108 3.2098844 -1.6408271 1.5884609 1.3492695 -4.759677 5.6409116 2.9195793 -1.2338563 11.810106 8.886011 0.256352 10.226368 0.058409285 -1.6842463 3.139717 -1.2957096 -2.4885306 0.93937385 -6.798416 -8.463255 -1.077453 -11.854419 -1.0709565 7.203201 -4.6421547 4.0489106 -6.750775 2.8950474 10.668783 1.8420624 -7.4423304 1.2906013 1.2323171 -0.24382448 0.7806004 3.6041746 -0.04419546 3.7188349 -4.710873 -3.2251735 1.0548534 -1.1035457 -4.528321 7.617141 1.6797731 -4.8164244 4.347784 7.606592 4.743101 5.5038037 0.22898732 -5.514411 -2.4568439 7.2648215 -5.0353937 1.0616617 -9.757943 2.3701172 -5.7211504 -8.453494 1.1606138 -7.1289983 3.1320605 3.169749 0.42404258 3.6036592 3.5488422 2.3493805 -1.6928619 4.8721757 8.58346 7.6793113 -6.425972 1.9250811 6.893895 3.0292263 -4.888707 -12.1156225 -4.873084 -6.0803857 7.956661 6.8717766 -1.1317936 3.0492933 -0.2583372 5.336349 -1.2945602 2.1890776 2.2946153 8.871144 -3.685121 3.8591337 -8.0421505 5.261083 4.1758432 1.7871299 4.8712935	Sunitinib is a member of pyrroles and a monocarboxylic acid amide. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a vascular endothelial growth factor receptor antagonist, an immunomodulator and a neuroprotective agent. It derives from a 3-methyleneoxindole.
129011070	7.241982 5.264753 -0.7646519 -2.5541203 -3.4834733 -5.0085044 -5.069491 -1.822524 3.191175 6.527813 5.566191 -4.7679253 -2.4416223 10.158663 0.5119529 1.4855525 11.335495 -1.4540787 -7.7171383 6.493052 -5.5617805 -6.9960012 -8.5364275 -0.5759107 -8.246524 1.8322483 0.4156493 13.661132 -0.28418744 -4.012744 1.863417 2.3859658 -0.25092325 5.297435 10.714883 -1.5403373 -1.3858792 4.7113347 -4.4617367 -0.20467934 -6.1947465 1.8765905 10.869648 -0.12893939 -0.20131102 -2.1097136 3.113488 -1.74485 -3.3919356 4.5793095 4.827838 -4.4141135 3.4498396 -1.5572197 1.0971036 7.260358 0.27151015 6.9038396 -2.1309924 0.17832533 5.571577 -6.106174 -2.891946 9.316725 -2.926028 -3.0935514 1.0096005 4.4126377 2.1894808 -3.619157 -5.0221834 2.4918172 -2.6340594 -0.9296153 5.5134473 -5.939751 -1.5381094 9.785742 4.0213027 3.7102349 -3.1530094 -2.9411705 -1.3408859 7.404481 2.1710975 -7.0219116 4.758528 -3.5109947 11.7650175 -5.7433853 5.667938 -2.3023536 -4.3348393 1.9352818 -3.1944168 4.624918 -2.2416887 0.62384605 -3.9106305 -0.8236613 1.0611968 -8.3189335 -9.043825 1.030293 7.1719723 4.573227 -6.737915 -6.785888 -6.0826817 8.253937 -7.584316 3.0870652 8.108668 -0.034174703 8.780699 -6.2690473 -0.8263047 -1.1921349 5.2058883 7.1218767 2.561121 3.289425 -5.226483 -3.2124884 7.2591085 -9.59813 8.574537 3.9705038 -4.2943897 8.414015 2.1672084 1.9197133 -9.236093 2.5695248 9.537959 2.7084205 7.6371865 3.9642885 7.3468347 7.005017 -5.702442 0.8817036 1.9680206 4.360499 -0.35075027 -2.3974743 -6.605276 6.6714373 -3.4151351 0.9106444 -2.8362594 -0.4820165 -4.740321 1.9673097 3.9277048 -1.5530404 6.1099606 3.7582853 5.9565926 -3.1394196 -7.173723 0.71511203 -8.150285 -3.2389724 -11.055667 -3.0744252 9.65357 0.97821224 -3.5760734 -2.4532454 -1.0235615 2.8886173 2.0042536 0.028244823 -3.4123676 -1.8446941 -0.57381535 7.4310837 -2.0569754 4.2810764 -3.0810928 5.2507353 -7.0576057 0.45753947 5.423086 -0.4218411 0.87308735 -1.108583 2.2973957 2.4444504 7.0179977 6.3116736 5.007726 -5.759075 1.629604 3.3332753 6.10533 -0.11177598 1.9176176 3.6789515 4.4117637 0.94982433 5.5393696 7.0948195 6.4509783 5.678566 2.6894228 -0.38131925 0.8398273 6.49523 0.13730244 -1.685582 -5.0892453 -5.620341 2.0708663 3.03999 0.97504103 -4.835226 -1.537277 1.2202479 4.923217 -6.61814 -3.0042086 0.999577 2.3177733 -7.5651765 -3.336569 0.024619251 0.19208431 4.5858026 -1.4114153 -2.6405172 5.212899 0.889594 0.3848757 3.4504108 3.1643386 2.2868345 -0.8478811 -6.7071543 -5.7742233 -3.908209 -5.1761556 2.2687128 -4.5784116 -1.1555077 -0.3880447 5.4136314 -1.120587 -4.710569 2.2536669 0.8453486 -1.9376707 3.224228 0.30410254 6.9588027 4.909857 -4.4474435 0.65834475 1.6487665 -6.813349 1.3627886 -3.6115906 0.3375106 -5.443207 -5.6698556 1.0439813 -3.0453396 4.877417 -0.6708005 -1.3946531 -0.51282835 -4.4658756 6.026414 7.809121 0.06987131 -2.197601 -3.3553681 -3.4432425 -6.54834 -8.230257 -5.001564 0.07765954 0.7342479 -0.1814414 -8.342232 -11.531933 -2.1397471 9.800123 4.341075 1.1036738 -3.194391 12.504129 0.909972 -2.7890484 -10.40337 1.9064102 -3.9207504 2.3899424 5.6542964	18-hydroxy-5alpha-dihydrotestosterone is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 18. It has a role as a human urinary metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 18-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.
70788998	2.7509565 10.689298 0.20169279 -6.511199 1.1419759 -12.594358 -6.5216923 6.645017 -1.1816831 3.8798125 11.375116 -10.560907 0.64843166 0.30050135 0.65620553 -3.63899 -2.6554034 -1.0001079 -8.694104 5.2117395 -9.365716 -9.926867 -2.7863946 -7.4706373 -5.9618607 1.5974934 1.1230046 4.763682 -4.0441127 -7.0894446 -4.3432255 -5.2441387 2.9235313 5.3986635 1.400338 7.9403462 -2.3740375 8.001253 2.2870991 7.9517617 -5.408813 -4.1232634 -1.5806515 -1.4782084 -3.5885515 3.5084445 6.209917 -1.9787968 -5.8896704 2.3874831 9.237246 -1.2926159 3.201165 7.7009754 4.2507935 -2.2729392 3.0868874 -0.4170949 -7.000346 -0.49982986 3.1902177 -1.2517684 2.6988547 -0.7718257 -0.40513554 5.2563095 7.412539 5.496358 0.19955482 1.1852627 3.663084 -2.489318 -1.8039498 2.0894327 -4.603707 -6.1281247 -2.0663347 3.2702174 11.5559845 2.2363453 -3.6079335 -10.745245 -5.4746175 2.7503824 5.4003096 -6.4143324 -2.5003073 4.522989 4.7713366 3.914083 -1.6714332 0.145765 -1.4044883 3.3521242 -3.1054046 3.0023086 6.113227 -5.889716 -4.4237013 1.9207011 -0.14144826 1.7373657 -4.9716177 -3.0596607 -5.2136574 -2.5714822 0.1800338 -5.690637 5.839639 1.9480472 -10.91782 -1.981432 -2.3440351 2.0498679 1.6075369 -3.136832 -5.428722 0.21504857 2.2671766 7.6856265 7.3138037 -1.4935135 -7.2823644 -9.913433 7.780085 -4.344732 9.188314 8.981894 -3.2281733 1.3724744 0.80615234 -6.5870523 -7.5354295 5.6935444 2.7076826 3.1801858 1.2025441 -9.45855 12.023245 2.013613 3.6943636 -2.9788604 -1.1878153 7.070976 11.693059 -5.7606316 -1.4020337 11.610832 -3.8454103 -0.2825657 4.836736 -2.3519654 -7.019631 -3.9054024 2.19448 1.1834896 8.416198 2.9556973 1.7157207 0.30791134 -8.452171 0.8252902 -7.127552 -2.2107372 3.8551972 -6.244968 9.684853 6.9536705 -9.761142 -6.5933065 3.3127816 4.394898 6.2206197 -6.3808537 6.5207872 -3.0354304 15.446711 7.860077 -7.1042285 -1.7515286 4.152436 -1.6243489 -8.291237 -1.2073557 1.8752533 4.303074 -7.6003256 5.177014 2.4530263 1.7334489 8.822519 7.8156443 -1.1982201 -4.455691 -13.050808 -0.49117714 3.712846 0.27005425 -1.3549944 -2.4382477 -8.483072 -6.9388776 5.0856895 5.4720716 -1.355294 -2.5857477 4.163781 -0.72725457 5.1950097 8.222802 -4.136123 7.0405035 -1.1172525 3.73142 4.341683 -3.5133276 -3.483666 -0.9420186 0.40399474 -0.65728736 1.8235668 -1.6460793 -7.4897532 -1.6895589 -5.3392997 -1.9151078 12.706488 -7.4826 0.055588394 -5.048057 -0.45579478 9.195083 -1.014639 -1.0520945 3.0644195 2.9587386 -1.9800942 2.5970576 3.6833577 1.9997988 5.0103493 -4.657038 -5.5434117 1.6179945 3.0506132 -3.7417824 8.0464 1.0841463 -6.549255 5.271956 2.5886946 8.425769 7.067071 -1.7909085 -9.1644335 -4.056166 8.609476 -7.5398955 2.6755476 -10.013959 4.7769804 -6.662739 1.5797163 3.7363405 -3.2458465 -0.45830882 1.6137844 4.7087064 6.7029467 2.1387877 1.4255373 2.792914 9.075003 10.879682 13.112499 -3.3996642 7.2985806 0.3630457 2.9840047 -1.797282 -9.729064 -4.107171 -3.9959097 2.1058633 8.313633 -2.8912542 1.6045693 -0.75825906 2.4280682 -2.2916453 12.564202 2.1675315 4.6249623 -6.33793 7.0727997 -2.7050424 0.5188278 -0.67381847 5.0892754 3.7402668	Tnp-Gln is an L-alpha-amino acid that is L-glutamine substituted at the alpha-nitrogen by a 2,4,6-trinitrophenyl group. It has a role as an epitope. It is a non-proteinogenic L-alpha-amino acid, a L-glutamine derivative and a C-nitro compound. It contains a 2,4,6-trinitrophenyl group.
91861068	-16.188185 29.526274 16.545654 -4.280423 3.6326785 -89.36077 11.93788 -1.729806 53.58372 21.246567 0.41469526 -20.44338 -40.910816 21.8793 23.037466 -13.166942 23.735767 -42.32744 -105.712845 50.938805 -26.777767 -72.81418 -52.528496 -23.79223 -39.51461 9.280084 15.395332 29.183529 6.761494 -31.684849 11.64801 -10.410733 13.790346 41.106174 74.31734 3.8182065 -22.869736 48.549927 13.021995 2.1807773 -46.974457 22.93 -7.6104465 4.7044835 -15.720469 -2.2754505 -4.0483713 32.034527 -5.4677453 96.49222 35.343815 -14.62017 47.30186 10.701064 73.65275 -0.5483827 -16.460958 46.991737 -16.642405 -10.908644 22.932335 -32.378197 7.5725546 24.838821 -31.579737 3.5085826 24.351019 16.500317 -0.5920154 -32.693447 4.361132 20.82359 -54.9387 19.3428 -2.4334905 -29.565655 -82.763016 49.025997 -2.1601675 12.7436905 -50.625214 -34.150608 -26.69892 15.390724 28.613972 -14.480631 39.588345 12.603737 39.63475 -14.916562 -8.870429 2.0805833 0.1463018 22.895168 -11.945732 -19.977282 42.67712 10.648288 0.6857236 -17.41023 46.198223 -4.268996 -63.74514 -4.0228124 38.678684 16.737043 -9.684514 1.0298657 7.461865 29.234135 -36.070076 26.943003 11.839017 -6.896606 66.26418 -43.285885 -17.884195 27.38835 46.665344 37.175682 41.01355 15.581067 -49.2273 -17.611868 34.777485 -90.53575 79.3778 38.75267 -55.565407 40.214443 1.9507054 22.730423 -62.891994 80.75575 95.90003 18.940636 20.520967 -16.00236 77.484825 64.05523 -34.899094 -2.9645286 13.501858 23.150242 101.73467 -41.558804 -33.528446 77.67948 -58.20531 8.056764 37.08633 19.424583 -45.337727 21.516062 2.0894525 23.392595 83.54174 47.2392 93.706184 -20.814137 -88.73354 3.027339 -43.5949 -3.8160243 28.401781 -13.561685 125.086784 39.365932 -55.226933 1.1431326 37.84655 51.936954 39.21253 -8.313862 -14.782734 -0.7970224 66.377365 63.695263 -17.074966 -13.344894 -46.547054 10.460918 -45.420265 3.4423313 5.9935126 -14.587579 8.7025795 -34.763 16.49665 -3.0246158 32.905502 23.999289 13.937002 28.766834 5.380452 31.406078 9.24131 5.2317653 11.346734 11.781108 -1.2785621 -10.229894 24.454905 63.43353 21.8359 -5.3152094 -7.1090145 2.8414612 -3.4996817 34.911003 8.799374 -14.408337 -32.2548 -17.887993 -22.305428 41.396732 -12.654021 -1.3872802 22.947403 -23.834278 -8.5278635 2.8439088 -8.114044 43.37029 -20.792685 -40.55427 -44.989807 18.043266 17.12063 26.982403 -2.5271645 11.307514 8.44789 2.4292932 -8.449693 9.366774 46.91489 -4.8042173 -65.08894 -29.558031 -10.612981 -2.4002266 -0.28461024 -15.989962 37.30963 9.136135 8.986139 -33.523308 -13.596023 -9.1729965 16.959349 16.251396 -26.175018 26.489805 25.093882 37.896873 2.0534503 -66.13087 -27.479641 15.829618 -29.418205 -30.387999 9.531925 -9.089496 10.094483 -18.23503 31.003904 29.47935 49.08783 -13.381127 4.4532905 1.6851958 10.070595 6.7896843 68.24375 61.554966 -10.481526 -30.74559 35.90403 31.950264 -2.2068079 -10.230017 13.607599 3.8254259 45.020428 -41.740883 -24.881105 -15.914911 55.201557 13.909364 29.803255 -31.033855 80.41631 -9.391502 20.665428 -72.313644 -14.652821 -16.219965 39.285652 19.213465	Beta-D-GlcpNAc-(1->6)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-GlcNAc-(1->4)-[beta-D-GlcpNAc-(1->2)]alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc is a branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->3)], and an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
16019969	-0.56435543 -0.26434633 -0.19132511 1.0875498 -0.99497896 0.5753846 0.70637125 -0.48787248 -0.683864 1.1142291 0.58201665 -0.2609452 1.5826526 -0.3419726 0.7308805 -0.80943215 -0.056861535 -0.5399309 -1.1931195 1.3617259 -0.42519414 0.9487599 -1.1101849 -0.56060004 -0.8272656 0.08661574 -0.87963086 0.22718339 -0.02631972 -0.9148337 -0.78755933 -0.19433138 0.48557892 1.0036185 0.8432184 -1.1572667 -0.17812891 0.9607922 1.3720893 -0.09181691 -0.23007686 -0.3446409 -0.46032578 0.41229326 -0.44164145 -0.4050321 0.40657085 -0.73891515 -1.1740412 -0.6979914 0.90876824 -0.79130757 0.25106657 0.5371873 0.68546563 0.46216226 -0.9864423 -0.14391738 -0.43819034 -0.39369363 0.03282207 0.17656705 -0.043760225 1.0965488 -0.44028962 0.80994266 -0.51332974 -0.18072484 -0.02801737 -0.2489863 -0.2950423 1.2499996 -1.3290845 -0.4656991 -0.4241177 0.114270136 -0.8455588 -0.17827255 0.217087 0.75190777 0.2692142 0.3549285 -0.57472605 1.544953 -0.46085355 -0.92760414 0.2428242 -0.6014433 0.24212128 0.5490604 -0.16564876 -0.06394108 -0.35365394 -0.12305602 -0.55716693 -0.1894167 0.698804 -1.1775382 -0.12147444 0.077979766 1.4175953 0.30511367 -0.3321211 0.42335656 0.45506665 -0.017926753 1.5110918 0.10184497 -0.20447363 0.8847437 0.56508803 1.0027224 0.0905889 -0.44149166 -0.109248824 0.38324672 0.1798086 -0.8190964 0.30844077 0.20632914 -0.34624144 -0.4098138 -0.22337933 0.33854547 -0.5098659 -0.8154789 0.43816835 0.08159293 0.6556018 0.41350195 0.3849624 -1.3331285 -0.6583388 -0.21292555 -0.013045512 -0.63926256 0.537775 -0.8900074 0.639655 -0.008100532 -0.6314369 1.1605483 1.499868 0.4173906 1.2581829 -0.01077868 -1.0319465 0.88224465 -0.6595861 0.55431277 -0.2822238 -0.10719544 -0.80627286 0.47302788 0.011090085 0.44129074 0.1343915 0.41896123 -0.35777637 0.0794162 0.5218415 0.0835083 0.2412206 1.085681 0.4410138 -1.0917499 0.9931568 0.70969796 -0.04543855 0.024870418 -0.8466769 -0.23291795 0.03424878 -0.32637483 0.6781673 -0.15362225 0.8123242 -0.21485205 0.3072821 -0.6132045 0.020556966 -0.06773131 0.36346593 -0.87545556 0.7301043 0.07264051 -2.121091 -0.042847145 0.77495444 0.2275217 1.8517017 1.2400407 -0.5340599 0.019267932 -0.25028157 0.5721482 1.6842399 -0.21938273 1.4224769 0.33291408 0.6287587 -0.5144157 1.5373244 0.7259127 0.27187157 -0.8078357 -0.15363376 -0.5131712 0.1425131 0.8084136 -0.69408363 1.5292013 0.5289201 -0.63295186 1.9226931 0.48911697 -0.75374645 1.4474794 0.94752437 0.8215039 1.0586376 -1.2796232 0.7136941 0.063434035 -1.697334 -0.3551445 -0.7865323 -0.98887587 0.42993587 1.0223169 0.07004104 1.3193293 0.28100955 0.23807378 0.5296672 0.063422546 -0.84764713 0.62024033 -0.6088075 -0.012003154 1.1226759 -1.7093223 -0.49444357 -0.16034895 -1.3185687 -0.6080205 0.36824292 -0.48553303 -1.5449462 0.043767527 -0.15111701 0.563221 1.758025 2.0359087 0.492566 1.0996526 0.08190835 -2.0792248 0.092924565 -0.21372235 -0.7400158 0.11889102 -0.8406772 -1.2396321 -0.63656235 -0.7872841 0.86621666 0.27879602 1.0285959 -0.004648678 -0.90543914 -0.023930907 0.5819727 1.3388572 0.5533967 -1.4805177 0.9370215 1.8603585 -0.14445181 -0.992574 -0.43960667 -1.2137604 -2.1934311 0.31447858 1.2332274 -1.1470652 -0.8966986 0.7779809 -0.052437276 0.5494551 1.2350938 -0.64676535 0.52111 -0.4967639 0.5825734 -0.13861695 -0.24810018 0.47738194 1.3706391 -0.098438725	Isothiofulminic acid is a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of a thiofulminic acid.
36690813	-0.4450223 5.7140746 -1.104637 -5.026043 3.3208144 -6.4636307 -7.052715 4.054049 -7.337094 4.6907187 8.475451 -5.265761 3.3948445 3.9609106 3.8672168 -4.516314 2.0895422 0.22336745 -9.304766 5.4773912 -4.3023024 -1.958714 -2.4176764 -8.554504 0.46617237 1.2669675 1.4537576 8.697653 -3.2311714 -8.2283535 -1.7167828 -3.2851284 -0.17334785 4.785292 3.5925975 4.8299723 2.5950146 7.386218 -0.4601305 0.6909265 -4.5029664 -0.641477 3.1956663 -2.8382301 -5.5504146 -1.9662073 6.4065723 -3.4033823 -1.9708072 3.30146 8.125356 -0.71530455 4.04529 1.6648145 -1.3621253 -3.1812794 -2.489407 -2.1537807 -4.5505185 -1.015308 -0.8368494 0.42877668 1.0802207 6.083627 -0.6598385 4.3848214 -2.2678576 -0.9639136 -2.1026485 0.8292148 0.90072405 2.2960029 -5.5139976 2.1643643 -3.3885033 -0.27304116 -5.1760826 4.7645197 4.88436 8.354358 -0.090253204 -1.9088027 1.0635724 3.5623043 -2.851695 -3.293799 0.22253433 -3.4161882 6.7115364 -1.4639978 -2.0177891 -3.3040485 1.5692376 2.00208 -0.40309453 -0.614983 -1.1216894 -1.1078832 -5.1065164 1.5804243 0.29463327 -1.150557 -3.7535784 -0.7019095 -0.5002527 2.7631176 1.339997 -5.398628 1.1449611 3.13596 -3.6573555 -4.671818 -7.910249 -4.4784565 4.532515 -3.264264 3.6854765 4.140116 -0.00925687 7.2282605 2.8995802 -1.1186413 -2.593819 -0.14662114 8.139053 -9.501146 6.8198495 4.4696236 -0.33986282 2.500962 7.306096 -3.1008532 -8.043578 4.2018633 4.073479 2.4111922 -1.6474098 -5.185617 3.295346 5.331898 -1.6472458 1.0987189 1.2605382 3.1686158 9.488941 -6.9288845 -2.3014913 4.848443 -7.597862 1.4108667 8.174194 -5.9284115 -10.88654 2.3607676 -2.1008825 -1.5239272 0.44175625 0.365398 4.47971 -8.090323 -3.8110628 0.37172186 -4.9105663 -3.3749533 6.521692 -1.3323392 8.717932 7.6790557 -4.389538 -2.202135 -0.41158912 1.8417404 4.8810415 0.9628465 3.3084261 -4.4450245 6.7043195 -0.3960497 -8.919023 -2.745065 7.5103674 -0.6138995 -4.6116447 -2.068598 2.5900013 0.697105 -9.085682 2.037652 -2.0742621 0.86807394 7.5595737 -0.18672019 -1.365875 -1.0456971 -3.6171362 -0.36747456 3.93405 0.25678736 2.2571666 0.8836581 -0.23663118 -9.587424 2.5559242 3.02367 0.00040885992 -1.3540342 1.3765304 -2.371061 5.87614 0.95950025 -2.799736 7.228066 4.790804 -1.3704792 5.1848555 1.399524 -3.7048743 2.2074475 -0.1445744 -2.0290706 2.5879104 -3.4706452 -7.2551208 -1.0600681 -9.118164 2.3706045 3.8685308 -2.702114 0.665864 -0.4754955 2.879999 8.602921 1.3173187 -3.1108155 -2.7767403 -0.58228505 -0.90885735 -2.1404128 -0.97726965 -0.77975285 1.2219633 -2.8751276 -0.71065694 -1.5574417 -1.8402743 -1.3386576 2.3422272 -0.537717 -5.3688054 3.71731 3.9935052 7.0020413 4.15473 -0.15036008 -3.7236698 -1.2820985 7.181739 -5.2775793 -0.23313573 -6.6017137 1.1566093 -3.1282036 -8.503469 -2.1602535 -4.0976562 0.39941126 1.2728331 1.551118 4.689681 3.3555846 1.0622538 -5.17826 4.460343 9.723837 7.718407 -4.5711656 1.7879205 5.956388 0.424343 -3.2915788 -8.873591 -6.640648 -5.5932765 6.106578 3.771878 -0.19479856 5.5793915 -0.95712614 5.4191284 1.053765 2.9323177 1.5896673 5.5929737 -2.9812615 2.943645 -5.9912934 2.513359 3.7695782 2.4670756 3.9717624	Cinanserin(1+) is an ammonium ion derivative that is the conjugate acid of cinanserin, obtained by the protonation of the tertiary amino group. It is the major microspecies at pH 7.3. It is a conjugate acid of a cinanserin.
54675756	1.3569458 3.0574465 -0.11324267 -1.9392626 -2.5959833 -5.7210536 -1.9753865 1.1849362 -2.8411894 2.952078 3.9298208 -2.8948636 2.8921778 -0.17329022 1.3105626 -1.9536973 3.252935 0.26267585 -5.82631 3.1602669 -0.7245312 -3.6697714 -0.5814395 -5.4718347 -2.8749688 0.2729372 3.2502973 5.3554583 -2.3019905 -4.2683873 -2.2135608 -0.22286274 0.5687979 3.469329 4.3118925 3.9638739 0.9402554 1.7809982 2.042951 3.6423159 -1.2090219 1.0872468 0.29993004 -0.5130628 -2.117159 2.3284166 -0.21167794 -0.3007152 -1.6615422 -0.28045216 3.2838755 1.615454 -0.18175142 2.4159055 1.0190482 0.9173248 -1.4154822 1.5971532 1.1635157 -1.8480479 1.7025951 -1.7903582 -0.06682771 2.8774414 -2.8214893 1.9753675 2.0086098 1.3078057 2.4844027 -1.9232984 4.5214376 2.324307 -4.4620924 -0.95512915 -2.222216 -1.8353077 -4.753343 2.000027 1.6187084 3.305553 -2.0522287 -2.0836256 -0.84387493 3.6678913 1.2385975 -2.3102767 -4.6460476 0.33687064 1.5819675 0.031832382 0.38201112 -0.2544041 2.0396733 2.794568 -0.8842379 0.040223964 0.1788308 -2.6738672 -3.1511483 -0.24861206 2.3702362 -1.6278857 -3.1250803 -2.1953256 -0.72700536 0.88077104 -2.5296001 0.4293346 0.61251426 1.6297615 0.33948362 -0.32423747 -4.0009365 -3.097309 0.4695427 -1.6112014 -1.1357307 4.3813076 1.4940484 4.0718384 2.3155942 -1.2024112 2.060505 -1.1308686 1.3252622 -2.9874256 3.962666 3.6986773 -2.7293248 1.4821521 0.7352122 -0.14528397 -4.558536 2.0584447 3.8754358 0.1363057 -0.5331317 -1.1020651 7.2029257 2.334546 -0.16472755 0.473647 0.24765666 2.4756112 4.3539305 -7.4403496 -3.4587748 2.4639597 -0.7256051 0.030248381 -1.1318173 -1.206382 -3.0895514 1.4415809 2.7698598 -0.13581732 2.373348 2.4713287 4.5896072 -1.3041933 -5.041363 2.324263 1.2745206 -1.5011848 0.9232416 -1.7536378 5.1321216 4.6388865 -2.4232423 -0.12579685 -0.28101718 3.784844 1.2155306 1.5218142 -1.0489732 0.7838736 5.2755284 2.6613297 -1.4188211 -1.4264364 2.6981075 -2.8356242 -5.6141477 -0.26989758 1.5246003 1.0862436 -4.4559193 -0.2718097 -0.23250598 0.17176926 3.770585 3.2587397 3.0006976 -1.381211 0.65068066 2.7908933 5.6080165 -0.5517106 2.1947563 0.025760964 -1.3998559 1.0506356 0.23033153 2.1324763 -1.686885 -1.611948 3.0431237 -2.07328 3.1030624 -0.0089253485 0.35117286 2.2713072 2.0979762 -1.6332386 5.0241013 -1.3598689 -1.428579 -3.2225885 3.52735 -0.02628678 -0.20223106 3.927117 -3.9322028 2.607481 -3.7567756 1.8753492 -2.2202516 3.1398425 -0.20913777 2.00941 0.9765075 2.6670852 -1.2864581 -0.93679214 -0.21184751 -1.4033391 0.24790561 -2.0535967 -4.2973213 -3.065489 -1.1741027 0.33644938 -1.4601493 -0.4613486 -0.014992753 -0.713058 -1.6032093 0.083171844 -2.6802812 0.676009 3.5447657 1.3702934 -1.1970176 1.1676595 -0.4054287 -1.5274373 3.4062786 -0.90445876 -0.48366892 -1.9472911 0.10636552 -4.011284 -1.4047388 -1.7038269 -1.9364207 1.5452809 5.1234226 0.063343726 1.5291927 -2.140431 -1.7534549 0.5981519 2.069748 2.9874756 -0.46554425 2.314704 -1.756801 0.55714375 -0.9470613 -0.57998735 -3.923254 3.7629018 0.977929 -0.65282154 -0.056418583 0.046023667 0.7898794 0.18016635 1.5549043 1.9511352 3.8827991 -1.4757612 0.5699564 -0.6233289 -1.2100834 -1.537581 -0.2037467 0.4760176 4.5210752 2.2754717	(2E,4Z)-2-hydroxymuconic acid is a hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2E,4Z); 2-hydroxylated cis,cis-muconic acid It is a hexadienedioic acid and a 2-hydroxydicarboxylic acid. It derives from a muconic acid. It is a conjugate acid of a (2E,4Z)-2-hydroxymuconate(2-).
65478	4.7870393 9.096761 -1.2650443 -1.3366697 -5.436346 -10.667802 -4.9440384 0.4133232 4.7187953 11.897976 11.9748 -7.0970726 -3.935758 11.86766 4.421882 -1.2189057 12.700404 -2.6089761 -16.42131 7.6634607 -9.648057 -16.774916 -9.512297 2.485414 -9.74072 2.346694 -1.2887367 12.372889 -0.29997808 -9.905742 -3.0364745 -0.89112395 0.0070201457 8.124696 10.361163 2.8666794 -0.18182991 8.732155 -6.4908247 0.45031628 -7.977409 4.4070873 9.897409 -8.000799 -2.5597162 -0.35394868 4.0299363 -3.859159 -5.3312683 2.3578222 11.765519 -5.550231 9.091114 0.56669706 5.828662 8.76392 -1.967786 3.58806 -5.7757397 -2.4571018 11.99119 -5.900214 -3.2330792 9.132111 -3.5540838 -2.4985335 5.602374 6.757879 1.7761935 -2.9146187 -5.2793255 3.4973907 -11.876368 1.73659 4.2652245 -5.3949194 -3.1357994 7.1231203 5.682352 5.2707434 -1.1532015 -5.5865736 -3.3492246 6.48491 1.1541995 -8.9735775 8.280362 0.258349 13.241776 -2.6392212 2.8906763 -2.5959315 -2.0092888 0.077866286 -5.3270016 9.470059 6.1662383 0.86811876 -4.2310314 -3.0448828 3.7261071 -8.193108 -9.526007 -1.9863738 4.7405744 2.2592065 -5.375338 -8.440482 -3.440031 12.048783 -14.127325 1.5223465 5.3270154 -0.68347025 10.995117 -2.1996026 -1.7286814 -4.6418858 4.78169 5.639653 7.3085394 -0.23097235 -11.062698 -1.9479234 9.135879 -12.7623625 11.857597 8.474206 -3.9767919 12.197494 4.618886 3.2593875 -11.833856 3.506946 13.568467 5.3804574 8.737996 1.7027855 10.341733 7.886977 -4.728665 0.4293285 -0.69392145 5.3033395 6.178032 -8.552243 -7.7943845 6.6958737 -4.0054874 -0.9144032 0.14252242 -3.7125256 -10.6773815 -0.2784722 2.2622697 0.33325213 10.35305 6.3596163 5.452116 -2.8817773 -4.3061357 2.8188043 -9.048613 -3.2698078 -7.6913915 -4.769425 14.303975 1.7715439 -14.486964 -3.1146514 3.4391706 7.2295294 4.4470363 -0.22762209 0.3325932 -6.4994984 6.456791 8.332745 0.85271883 3.0394747 -2.8688385 6.510336 -11.244878 -2.8588638 4.4780784 0.08961698 -8.995039 5.583246 4.1743145 2.3140152 9.901898 8.753411 5.1561136 -6.199276 1.8636148 0.5407264 12.480651 -0.15478894 -2.572679 2.8836687 -1.404344 -2.5635073 5.9078526 9.589499 5.4973865 6.3285093 4.228666 -0.18703568 6.718212 9.482839 -1.797712 2.9540682 -4.4226446 -6.034437 5.0834985 0.3365061 -2.589548 1.9567764 1.3816645 2.0435526 3.155012 -9.628769 -3.9389827 0.48310345 -2.557252 -9.955101 -0.0064260364 0.95396996 2.909815 2.4350524 2.7492177 7.291266 3.3796246 -3.227137 0.07618745 2.8706765 4.094897 -1.9994898 -2.759925 -11.539691 -2.2631824 0.51281875 -7.2112856 3.7180767 -3.163639 -5.1068115 0.6796757 6.1510077 -2.7197192 -6.932378 3.4087784 2.2446308 -2.186329 3.112223 -1.159338 6.5373387 3.76397 -2.9482782 3.9701958 1.812331 -6.012326 0.45461807 -2.9567947 2.2112494 -3.1862326 -7.26044 1.3902252 -3.5248182 3.234173 -5.558717 2.730623 2.021397 -1.4564462 6.451424 13.65423 0.63562095 -0.32211414 -1.8631865 -1.9126544 -4.283575 -7.0067205 -6.214605 -4.0066633 3.6955843 3.6761384 -7.687157 -10.130398 -0.08988567 7.660577 4.6368856 5.664166 -2.7785025 15.25441 -0.071085766 -3.1207724 -10.407127 2.3775907 1.478133 5.9382396 7.0488977	Betamethasone sodium phosphate is an organic sodium salt that is the disodium salt of betamethasone phosphate. It is an organic sodium salt and a tertiary alpha-hydroxy ketone. It contains a betamethasone phosphate(2-).
44232492	-0.58542275 2.9394271 -1.7721543 -5.941921 -0.915758 -7.168318 -0.956769 3.1197865 -2.9352689 0.9266938 2.203866 -8.00038 -0.29015896 -2.078052 -2.8020413 -4.049697 -1.1599381 -2.4223757 -7.1564198 2.563171 -5.6749325 -4.3662806 -2.595489 -4.830819 -2.413008 1.4106079 2.6421952 3.4084194 -3.2117975 -5.8149953 0.55951214 -3.286546 -0.21141979 5.592243 3.522756 2.7648537 -2.2879374 2.9849756 0.016240358 6.662118 -1.9275783 -0.40537763 -1.8550084 -1.7424065 -8.873919 -0.364754 -0.9461461 2.6315515 -1.8469132 5.005729 3.5967171 1.6335 0.26596883 3.5074732 2.8236964 -0.054142468 3.0728889 -0.08372171 -1.0538267 -3.436113 -0.6172718 -4.5505705 5.627098 4.8037558 -4.929728 3.7306845 4.997591 3.449227 -0.40256983 0.90710735 1.2657123 5.239448 -6.929769 -0.82634187 -3.373148 -1.0460507 -3.1769183 0.30764937 1.4979879 6.4989243 -5.5053797 -2.2941456 -3.285185 5.0344753 4.3243175 -3.2085986 -0.017523512 3.410256 4.659363 -0.015475646 -2.2535093 0.85752815 -1.3093185 2.9503052 -1.3991704 2.3193228 0.43104693 -0.30186716 -3.5296388 2.0903368 2.6305919 1.1797011 -2.911302 -2.6564767 -0.540324 -2.2574317 -1.8360349 0.5868189 -1.4341346 3.2904434 -3.3367407 -3.3247287 -5.237338 0.95214194 0.66476417 -1.180723 2.9833205 3.7996547 1.8324661 5.0773973 1.8156024 0.35550407 -3.7701294 0.42859894 0.9165272 -5.0048485 7.309052 7.611949 -0.471814 0.34148875 8.969837 -0.30746138 -4.7259126 4.808348 4.0534563 -1.9560784 -2.1432295 0.869807 10.01028 -0.2587017 -1.6794485 -2.1838207 0.14711583 4.30052 6.7125616 -8.258798 -2.643296 4.2337165 -5.076009 -0.05176443 0.95704454 -1.0980363 -5.1595755 2.8522508 0.11030639 -0.642702 4.817369 3.9390974 5.182283 -2.5509853 -6.3760033 0.37363845 -1.7918679 -5.595081 1.2465452 -4.9016504 8.181201 3.2664244 -3.2897615 -0.35932553 -2.57943 4.9803185 1.6550845 1.2774872 -0.8498558 -3.5334873 8.65242 6.9388614 -7.818491 -10.416599 4.5170245 -1.7797618 -4.245222 1.9195783 5.0455728 3.0605621 -2.8680723 1.1411359 3.6611893 5.5786405 6.168866 6.1927757 1.8160712 -4.3277464 -2.239088 0.60739595 2.8777401 3.3191261 1.8540107 -0.9330496 -4.2917943 -2.0814826 0.9566802 3.9714267 -0.8954411 -2.027918 4.126524 1.8884135 4.0233655 3.0591748 1.5188885 -0.08362313 -0.53549933 -1.5144117 1.9858599 2.1010091 -4.594775 -0.46034035 3.7102435 0.59731615 -0.6410871 1.9454933 -4.1912665 2.778515 -8.875479 1.225568 -3.151197 1.4849929 -6.1968684 4.835642 0.5234688 2.814566 -6.325967 -3.113386 3.125805 2.3594265 4.8036933 -1.0704113 -0.8112037 -0.91123015 0.926435 2.576356 0.17845276 -0.56867915 1.5066762 -3.1023266 -0.6873554 -0.5195699 -3.1940994 1.2363546 5.736969 1.7101779 -2.312289 3.5267038 -2.0065498 1.3336129 5.2738223 -2.5645323 1.3097522 -0.2708059 1.3730121 -4.7918606 -0.9343051 0.21412432 2.7408202 1.8524846 3.3411546 2.776431 4.7098446 -2.7605512 -2.3901742 -0.83150494 2.0707083 3.2816749 4.6885176 -0.4284466 -0.14217293 0.96669036 -1.4691011 -2.1149573 -5.283443 0.24082866 -0.057437584 1.3322002 5.5710564 -0.82673085 -0.009291921 1.0956755 2.9662929 -1.401659 8.29328 -1.0004848 3.8184276 -3.792041 -2.2316148 -6.2233806 1.2730719 0.972662 2.799056 3.3704906	Gln-Leu is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-leucine. It derives from a L-glutamine and a L-leucine.
239	-0.3479823 1.2149311 -0.94368994 -0.5517762 0.72074604 -2.0685396 -0.7466363 1.6491022 -0.5944754 0.76846576 -0.29610112 -1.7269243 -0.6622226 -0.5785258 -1.2419024 -0.61059016 0.73843074 -0.28079712 -2.780839 0.8865617 -0.9407668 -1.5465672 -1.219659 -2.0404272 0.037436217 0.78055674 -0.08229618 1.0574913 -0.8803004 -1.9691775 -0.41807568 -0.7430136 0.937297 2.1156864 0.5529502 1.0886531 -1.0162235 2.0745614 0.39993748 1.9587407 -0.94588876 0.119672224 -0.23485635 -0.105763346 -2.878273 0.45696652 -0.5291728 1.2978734 -0.38349384 1.5025939 -0.06512082 0.39189526 0.73114634 1.7314894 0.15988955 -0.1547691 1.085563 -0.48748326 0.055304654 -1.8615441 -0.28719765 -0.9104386 2.2398415 1.6223671 -1.2432858 0.37006956 0.9353996 0.65993553 0.3571242 0.59863555 1.0139306 1.7339928 -1.7966385 0.036896743 -0.8107545 -1.0655637 -1.1021174 0.87654954 0.85549843 1.444206 -1.3182901 -1.4732046 -0.7105299 1.892332 0.8025804 -0.7357627 -0.29968798 1.4748335 1.9144564 -0.5155727 -0.76160425 1.083192 -0.36515337 1.1240767 -0.7453702 -0.05399105 0.044389725 -0.7449697 0.09426856 0.6068074 0.5127748 0.37840587 -1.0819314 -0.8803216 -0.50337714 -0.04444077 -0.17758554 -0.19524363 0.34595582 1.2526606 -1.0220839 -0.16482623 -1.7259018 -0.5221537 0.22858092 -0.9586239 0.7972287 0.8411539 0.119240284 1.539592 0.72210765 0.5068015 -1.9645001 -0.23597844 -0.26637617 -1.3306507 1.7753882 1.7118921 -0.3099356 0.9619888 1.9575247 -0.38634568 -0.78008604 1.306596 1.712753 -0.0022972524 -0.219905 0.5927238 4.277577 1.0030897 -0.64281726 0.06983024 0.3196057 1.8672616 2.300923 -3.0234632 -2.1396594 2.770536 -2.5107446 1.0625752 1.1283481 0.14112554 -1.6368761 0.4803138 -0.67282987 1.0090019 3.266504 1.9419364 2.7683663 -0.6893126 -2.997415 0.07982507 -1.3885534 -1.2848077 0.547701 -1.5780668 3.0987098 1.2152976 -1.1135995 0.62101614 0.69292873 0.777913 1.146593 -0.11127457 0.021175697 -0.5462429 3.185707 1.6570929 -2.1470618 -2.1813207 1.2030811 -0.9803791 -1.6573185 -0.04723824 2.5623736 1.3917211 -0.66728276 -0.25224164 0.5438275 1.1300231 2.8645046 1.9596102 0.31222612 -0.7876264 -1.3532543 0.87827235 0.84182835 1.6703204 0.9605577 -0.7128253 -2.1063917 -0.74523 0.9101399 1.726301 -0.37578872 -0.59769475 0.28187746 0.64805686 0.44965354 0.8364872 -0.078568205 0.9478476 0.2218412 -1.4288387 1.6074533 -0.14518291 -1.8838867 -1.5278828 1.2478889 0.019147828 -0.286303 1.1134396 -1.2152215 2.2035291 -2.9648056 -0.50970334 -1.1961104 1.221987 -1.2977428 0.3897772 0.002204202 0.50519156 -1.8449547 -0.5799286 0.041889418 1.380485 2.2692688 0.14353573 -0.62443733 -0.2388411 -0.09635131 0.3820313 -0.2255898 1.0434638 1.0796578 -1.726449 0.45445746 0.033996176 -0.7375406 0.21309462 2.3468168 0.031067416 -1.1834521 0.5231102 0.048061013 -0.5229909 1.7962555 -2.2428932 -0.27266476 -0.95976937 0.80646855 -1.9701182 -0.24827044 -0.3827989 0.8308672 -0.027637273 1.5260578 -0.55465937 1.1899674 -0.9340063 -1.388971 1.1911887 2.0134416 0.8164565 1.2197361 1.3410368 -0.8817918 -1.0875906 -1.0173125 -0.1345914 -1.1873822 -0.70033395 0.8054484 -1.1482944 1.7910631 -1.3439347 0.3840054 0.21800669 1.2806175 -0.23878428 2.8590784 -0.94728124 1.9242938 -0.66916347 0.04717672 -2.4932036 0.40575507 0.12167562 1.3695009 1.7336693	Beta-alanine is a naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position. It has a role as an inhibitor, an agonist, a human metabolite, a fundamental metabolite and a neurotransmitter. It is a conjugate acid of a beta-alaninate. It is a tautomer of a beta-alanine zwitterion.
39800	-0.48799327 1.6669976 -2.2099714 -0.20486972 -1.366716 -0.63566697 -0.29823935 1.2073973 -0.71621597 0.68113464 0.9765812 -1.7240483 0.62867844 2.8779883 0.5089625 -1.294877 1.0874064 0.4469571 -1.620058 1.987163 -1.4312943 0.0048080385 -0.8948394 -0.7263768 -1.0204034 -0.8843661 -0.80639416 1.557409 -0.33631292 -2.2534592 -0.7973323 -0.19086763 1.1017206 1.8247501 0.7579554 0.63786876 1.320227 -1.0469619 -0.20074232 -0.34672195 -0.09121063 1.401541 1.3871665 -0.4710974 -1.5873059 0.17245641 2.817589 -1.6725734 0.3243918 -1.3961346 1.6692808 -0.19177045 0.7523654 0.37247133 -1.3589522 -0.03183838 -0.5616258 -2.4244754 -1.5776342 -1.0113477 0.027454108 0.31214958 0.21010648 1.490005 -1.5039599 1.2091177 -0.3751316 0.83335274 -0.5436973 0.5279105 -0.40717036 1.3860183 -0.63839936 -0.37531066 -0.698898 -1.1962713 -1.9556109 1.5981182 1.8754072 1.9233942 0.35891438 -1.2860074 0.7489749 1.51397 -0.56547415 0.024900243 1.0271701 -0.745285 3.054151 -1.8220509 -1.5761778 -1.9359659 0.1938492 0.72114706 -0.8581519 1.4157624 0.5967788 -0.42449322 -0.91615874 0.0024506282 -0.65276635 -2.0057766 -1.3743118 -0.03674774 1.1163332 0.014396973 0.64387596 -1.5368404 -1.104953 1.7515945 -0.46368253 -1.126674 -1.7197472 -1.3778563 1.1492258 -0.324355 1.0533217 0.4016871 0.4954263 1.3611598 -0.3899541 -1.4791381 -1.1409074 0.7268692 1.4482896 -1.8548096 2.0785623 1.5485948 0.7673445 1.3661036 1.5645425 -0.44145215 -2.8418715 0.9905426 2.2046244 -0.009947784 0.7129383 -0.5940712 -0.044578962 1.6615765 -0.29943347 1.1857079 0.2947036 0.7246454 3.3748329 -0.9947049 -1.5625124 2.313951 -1.6647731 0.17382935 2.767007 -1.8510368 -2.8501482 0.2932714 -1.2121416 -0.8707979 0.62134176 0.8096309 0.18598972 -2.6205359 0.35901457 -0.15482813 -3.8014286 -0.011243204 0.08627036 -2.504531 3.9572518 1.6399541 -1.4678744 -1.3561076 -0.16476372 -0.21348909 2.8245237 0.8185345 1.1787164 -1.604865 1.0579227 0.7865482 -1.2224569 0.8185141 2.0472412 -0.03267376 -1.0727161 -1.0847836 1.1423144 -0.44932172 -2.1287923 2.0979064 -1.1132563 -0.24683444 3.7474327 -0.21532503 0.87344056 -0.79642427 -0.27887362 -0.47811437 0.9210962 -0.4442384 -0.4403416 0.5121163 1.6954244 -2.8492956 0.89639604 0.4561354 0.73399305 1.1910044 0.5883542 -1.7847935 1.426894 1.0247796 1.0201526 1.8164704 1.2155899 2.0765302 1.4575582 1.3091522 -0.61561966 1.3731711 -1.2881273 -0.11704981 1.9369138 -3.5612938 -1.0733955 -1.9295926 -2.3101237 0.16143781 1.035633 -1.3342158 -0.560464 -1.194414 1.1254308 2.479251 1.028298 -0.5283772 -0.28365737 -0.10281542 -1.2204885 0.51184875 0.620224 -0.0068938956 0.17109227 -3.4423914 -1.8686864 0.48127484 -0.9165507 -0.47783762 1.6114812 0.27483085 -2.2886715 0.06970854 1.6581886 2.256441 1.9205728 -0.30364266 -1.4674346 0.8012936 1.1834087 -0.49729264 0.09108665 -2.166283 -0.58982724 -0.25533047 -2.9100964 0.9299959 -1.4193614 -0.8670813 -0.4525113 0.53540885 0.8255824 1.4091364 0.2825427 -0.71666443 0.38213998 2.1128483 2.5920758 -2.1978817 0.8734615 1.3920234 -1.1991398 -1.2845635 -2.1615021 -0.8141138 -1.9326749 2.0846317 0.9668392 -0.78943384 0.26124653 0.59406936 -0.01873292 0.30094692 0.47417837 -0.42992854 2.4467263 -1.5178903 0.6615079 -1.883472 -0.03470876 1.0262601 0.09401033 0.04813552	Methylisothiazolinone is a 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM). It has a role as an antifouling biocide, an antimicrobial agent and an antifungal agent.
65977	-1.8357944 2.0029895 -0.28618398 -4.7402883 -0.59062195 -5.0603213 0.82421386 2.1897397 -1.0116956 1.8533437 2.732352 -3.4377637 0.43084204 -2.8968065 -0.040878862 -2.8504875 -0.03537362 -1.6939827 -4.690563 2.2407475 -3.352407 -5.145295 -2.7394788 -5.3285174 -1.6287658 1.0728225 4.0030866 2.7434278 -1.7799788 -5.0014625 0.07724047 -2.4660103 0.8727795 4.2054734 2.0907016 4.331335 -0.6167792 4.085446 1.2934457 5.091773 -1.0693142 0.79143584 -0.76018345 -0.96421856 -4.836324 0.25231144 -0.43472534 2.3381925 -1.5544852 5.1807404 3.721445 0.83959943 1.6567287 3.5738158 5.075158 -1.0995221 2.038029 1.864358 0.46954176 -1.6291883 0.90907407 -2.0570538 3.910772 2.8317485 -3.8093333 3.0868614 3.4374142 0.6437477 0.7236115 0.6717433 1.3846586 2.1607225 -5.5340047 0.8983526 -2.4277687 -0.8868834 -4.3368483 -0.11662729 1.1402037 2.0430024 -6.14016 -3.475532 -2.2029908 3.6151237 3.724148 -3.1978595 -0.24326238 1.8536725 3.9995809 0.08715401 -0.7099792 1.4700247 0.5745287 4.438837 -0.48316967 0.11874643 2.2715108 -1.3533859 -1.4157343 0.40719432 2.5015812 1.045979 -3.2916088 -2.4464827 -1.243434 -0.8725519 -3.3009822 -0.14498207 0.1200704 4.8909245 -4.098117 -1.0298142 -4.161739 0.3365314 1.5487632 -2.6922042 0.77285534 4.0907693 1.2465599 5.0032535 1.9388254 0.87806654 -1.7785487 -1.2258296 2.0274224 -4.6536117 6.6338463 5.9486914 -1.7791997 3.3459013 4.6962934 1.7594583 -5.737775 5.454292 4.089054 -0.9575666 -1.3260516 -0.19470298 10.723035 1.7199609 -1.2504057 -1.6483971 0.39203936 4.857564 6.03592 -8.450012 -1.6572664 4.1104717 -4.17524 0.19470134 0.34727472 -0.43455714 -3.6778286 3.1195545 0.2943861 -0.66429824 5.623667 2.8792737 6.3721485 -1.8662027 -7.3135304 0.14594355 -2.726581 -3.84617 2.0152106 -3.2227604 5.6689897 3.9529068 -5.458891 1.2074192 0.58052635 4.1993537 1.7376629 1.548806 -0.56764734 -2.2986069 8.647126 7.6569233 -6.058349 -7.0106697 2.687524 -1.4252126 -3.8017805 3.2444437 2.8378403 2.6009088 -2.3718076 0.7441937 2.143974 2.534949 4.008119 4.447907 1.5973132 -1.9200901 -0.7386748 0.71596646 2.58582 2.0664673 1.7832592 -0.40763822 -3.9121602 -1.5349617 1.0781443 4.2811556 -1.6668214 -1.9240072 3.2327414 1.6357185 1.8536144 2.662742 -0.014394298 0.108853936 0.71030325 -2.3667157 2.2418568 2.2606404 -4.347448 -0.9363884 3.224054 0.84595096 0.08951963 4.6439624 -4.284916 2.9157867 -5.1903925 1.1752 -1.8486392 3.8194025 -3.2272768 3.4338791 -0.8728204 1.2203255 -5.217282 -2.6537898 1.7917559 1.827156 2.0609086 -0.23431183 -2.5490892 -0.09063411 2.3941908 1.9493977 0.23939645 -1.4984674 1.1900146 -2.1086433 0.5338461 -1.2461143 -2.9947784 1.4770322 4.9242883 1.5322418 0.27956018 2.3920028 -2.3163939 -0.7760689 4.174432 -2.3534288 0.6918154 -0.8582535 0.65297025 -4.633971 -1.2480221 -1.0194731 0.21598929 0.80528104 2.198305 2.424635 4.700245 -3.4222968 -1.533056 -0.1454868 2.974629 4.279019 3.5976481 -0.04201357 -1.821418 -0.2264134 0.46010637 0.1960042 -4.6176767 1.7052429 1.3312358 0.8408277 4.546671 -1.2610695 0.57685673 0.86885154 3.3588245 -0.082097515 7.48831 -2.035335 3.8737636 -1.7350763 -1.0574808 -6.055987 0.65322316 0.0022679716 4.435934 1.9838288	Bisorcic is an N-acetyl-L-amino acid that is L-ornithine carrying two acetyl substituents at positions N-2 and N-5. It is a N-acetyl-L-amino acid and a L-ornithine derivative. It is a conjugate acid of a bisorcic(1-).
71306331	-7.2763853 13.307213 -6.3243995 -6.268861 8.055013 -29.73564 -14.464825 7.971797 -10.596719 8.137798 19.69988 -25.217594 4.5712547 31.109274 23.09152 4.5523505 12.335968 0.8239964 -33.487988 15.53264 -12.40792 -17.580303 -0.08995731 -23.192177 6.120163 6.6175647 0.121830784 25.567724 -5.4256525 -5.052477 1.6788371 -8.336445 14.336656 14.0653515 -1.2294596 6.277655 6.1979117 6.5774293 -2.848312 -7.673175 -13.21431 8.767827 4.9019585 -17.177757 5.695256 -16.263666 24.58152 -13.058179 3.877282 23.330185 18.763021 -0.9777261 11.56067 6.351266 -0.9310913 6.849559 -25.971897 -10.754099 -9.499737 -2.2212076 -12.786637 -3.7325659 -8.718152 5.91379 0.8770303 -7.8747606 3.9294882 5.979175 -5.7516594 8.666549 8.141762 6.119149 1.4943889 6.8061934 -3.9880636 -15.572404 -26.01814 30.782536 26.176708 15.73738 10.094418 -12.02918 1.1814828 -4.547095 0.032737825 -7.924021 2.435299 -12.437336 31.286512 -11.101099 -0.7020304 -24.72723 -4.804125 0.8774287 0.9744699 1.9580812 5.6729074 3.796358 -20.060804 -3.4237707 1.400783 -23.575008 -27.31118 -4.5263286 25.53792 6.358652 -5.6218715 -15.651613 10.016657 -2.3107762 -14.539607 -8.624335 -5.3497715 -6.2285643 27.441769 -19.022047 8.9647255 -6.0109506 6.895384 20.77062 9.9155245 1.4045941 -17.239605 -8.1483965 30.868368 -26.407228 14.960456 22.537764 -10.715551 6.596788 6.7360096 4.5798364 -24.634495 -2.5576832 31.292624 20.442127 -5.6078243 -13.320963 9.317631 20.496544 -8.785506 -3.7853768 0.3132007 15.8283415 35.125618 -22.186422 -2.739971 0.6669654 -27.036043 7.10945 30.362114 -11.854642 -44.659267 7.362905 -9.723115 8.244364 22.598978 -0.18986502 -2.946985 -29.534092 -10.237355 -0.656667 -4.435137 -10.289699 20.640062 -5.3524065 37.47461 13.366963 -11.516853 -22.51064 -7.080089 2.4977388 25.01795 -6.9163547 7.6466665 -9.359221 10.101532 3.7789578 -14.098954 15.0946865 13.922497 -2.4296403 -32.831764 -13.310026 13.848087 -5.8920584 -16.330414 -1.3066784 -3.158358 5.7424846 16.937626 -8.256062 1.111474 2.6926184 -23.551708 -3.1766496 15.958917 -7.6931458 -4.903746 -2.5795786 13.076323 -31.98474 8.84503 11.33994 4.667225 -4.885853 -6.8160396 -8.19476 18.564062 10.053254 -2.241669 18.860758 1.49032 -9.256822 10.801157 8.549784 -2.491089 10.52046 -2.4343867 -16.604803 10.906706 -34.206722 -19.451689 -7.2334485 -21.019133 -8.691771 15.413112 -7.9543366 0.130395 -11.799091 18.354172 30.849033 12.11523 -4.086418 -14.547038 0.5933011 -11.299398 6.0854363 -0.26741126 -13.031549 -0.31141683 -19.736624 -16.216702 3.433836 4.130263 -7.894155 6.143561 -3.1915467 -8.772311 3.0021212 7.5309067 29.670214 4.125341 7.6075764 -11.721446 0.5568966 11.427967 -21.521494 -4.615742 -14.256907 -5.5589843 -15.396333 -15.344459 9.34846 -31.54892 -3.4459968 -2.9751024 3.5631 1.3138881 17.551443 7.2898874 -11.381876 -1.3177254 31.402372 32.54323 -10.859207 14.700762 19.436375 6.5882177 1.2795341 -30.661737 -25.169628 -15.11615 23.10448 19.667328 -19.823807 8.057864 -5.501099 26.394663 4.6354284 -1.7140039 1.0871944 25.579536 -2.8753543 7.438448 -18.943268 12.832544 -15.0902405 5.6681 13.983976	Nepalensinol E is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of 1-benzofurans, a polyphenol and a stilbenoid.
440310	-1.4018736 1.3104974 -0.24365883 -5.7798753 -1.1956292 -6.250526 -0.3416031 3.187329 -1.5661151 0.375485 3.8936474 -5.788979 0.13476041 4.5740547 3.0681636 -1.4092333 2.162465 0.022553846 -8.74898 5.3839993 -5.0361323 -7.0873113 -3.0261395 -4.900799 1.2280698 1.2527422 1.0816752 3.4848347 -1.3123697 -1.6096573 0.79662 -2.4615653 2.114229 1.2005581 0.17281625 3.5119941 0.4388494 1.8737369 0.5509992 2.6378746 -3.1640468 -2.3177905 -1.8731623 -3.4639852 1.5921588 1.2551879 4.361809 -1.9990819 -1.9819771 5.7637773 4.861609 2.4575446 1.3871503 5.4623623 0.877022 2.3301082 -0.56046855 0.4314569 -1.5550814 -1.2532566 -1.0136683 -3.389914 0.48939067 1.3337469 -1.7626842 2.584383 2.7055538 -0.23849513 -1.6229936 4.001647 3.0524056 -0.56127834 -3.5903602 -1.2475157 -4.3967495 -2.8572154 -1.9025993 2.2157702 4.9213514 4.14962 -3.0704885 -1.5921825 -0.94622386 -0.70840424 3.1025696 -1.8459891 1.1394719 1.6625315 5.508171 0.6950536 -0.94925535 -1.995637 -1.9275886 1.0433723 0.49306533 3.0583272 1.5075544 1.2525324 -4.843051 1.8049943 4.402158 -2.7809536 -5.7038145 -3.800886 0.65988874 -1.4175957 -1.5059364 1.1925527 0.7929084 -0.31245917 -2.082344 -2.0361078 -2.390737 1.6291844 2.0999458 -2.155245 1.8844585 1.4783213 1.8166037 4.6289153 2.7869766 -0.7064506 -4.4522367 -0.4907856 3.2886002 -2.7761793 3.219516 4.5272655 -2.8128366 -0.8999211 5.196314 1.4493449 -7.292014 3.1011972 7.534678 3.5860386 -1.5017747 -3.6517477 7.271985 1.9486569 -3.0490468 -0.7162829 -1.4690113 3.0748827 7.7791524 -8.966084 -0.43993664 1.7806519 -3.1831422 1.3014013 3.3057961 -2.0295036 -8.622364 1.2328976 -1.3269322 1.2883205 7.4503427 1.9736426 -1.1134846 -1.7066091 -2.5394614 1.1631112 -1.7967745 -3.3057425 4.4751935 -4.462832 8.7854805 2.0648797 -0.6175836 -1.2135159 -0.3948226 2.951763 4.952301 -2.8513892 -0.32654426 -1.0744169 6.953654 2.131076 -5.7641764 -2.0385416 3.9141788 -1.717998 -5.35784 0.09196843 3.6894703 -0.76684445 -3.328169 4.6656446 1.0626699 1.7122973 4.0010195 1.7831395 0.7528916 -1.4311304 -4.2126355 -1.1985055 0.2221962 -0.16405097 -0.12783316 -2.0609102 -1.4228365 -5.914707 2.1664577 1.2455542 -2.1132503 -2.0959673 -0.5203458 0.588819 2.182767 2.262594 0.41241938 4.0556436 1.1198429 3.4671893 3.0924513 -0.5302166 -5.1150727 2.1718993 1.3733764 -0.9492935 1.3279607 -0.2614367 -4.3332148 3.3131583 -5.5368905 -1.0565569 3.3898492 0.014904007 0.19952951 -1.3728746 2.0890367 5.8369904 -0.59942806 -1.8715081 0.3157294 -0.54489017 -0.8379816 0.3266324 -1.4164724 0.11741615 0.67599165 -2.1256807 -2.2750926 -0.7514248 4.95882 -1.0442305 1.1090072 -0.6149353 -3.418832 1.6147078 1.2345456 5.5130186 2.1439393 2.0935848 -5.2060575 -2.1465006 3.0335095 -5.3036532 4.6010685 -1.4544744 -0.9757933 -4.779056 1.4688604 -0.04870457 -2.4749265 1.1897824 3.7532988 1.4141767 3.3566337 -0.10368754 3.5405705 -0.4283713 -0.16116333 5.6847515 7.1505046 -1.557231 0.47484535 1.2747071 -0.49506366 -0.0044202805 -5.283004 -2.2753994 -4.908513 3.216385 6.806888 -2.6989691 2.522977 1.3587372 4.2529144 0.4421134 4.194854 -2.259819 4.3073754 -3.6745608 -0.1883389 -4.179889 0.87449485 -0.006707307 4.723174 2.1772983	3-(4-hydroxy-3,5-diiodophenyl)lactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid substituted by a 4-hydroxy-3,5-diiodophenyl group at position 3. It is an organoiodine compound, a member of phenols and a 2-hydroxy monocarboxylic acid. It derives from a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(4-hydroxy-3,5-diiodophenyl)lactate.
6971058	0.22211078 1.4335185 0.40380794 -1.8086046 -1.5241398 -2.6601303 -0.52833045 0.6664162 -0.9553045 0.7305681 1.0504855 -2.1268704 -0.45098835 -0.09414524 -0.87883043 -0.9064795 -0.43322515 -0.8778527 -2.9333265 1.0788431 -2.8123968 -2.814951 -0.8115875 -2.24786 -0.99561137 0.32128966 1.0261015 2.40868 -0.570438 -2.3136666 -0.4247802 -2.530769 -1.023307 1.8845816 1.9135684 1.4523047 -0.6741268 2.1609893 -0.84528714 2.6822019 -1.383271 -0.58522725 -0.04783943 -0.3736351 -1.9454823 0.3035313 0.3778462 0.14004174 -0.23655884 1.7361065 2.4596024 0.7140404 1.4292455 1.3675146 0.9781519 0.17306888 1.8638687 -0.15331909 -0.4440841 -1.053173 0.37030217 -2.1911604 1.1731834 1.8220369 -0.5479077 0.22551194 2.0838857 0.19060588 0.39331955 -0.41461125 0.8095677 1.8586358 -2.4197369 -0.43205103 -1.8650517 -0.5747291 -1.2090003 0.5197017 0.21598268 1.4844111 -1.5661545 -1.4691695 -0.8861335 1.0432551 1.1566865 -1.9326292 -0.043967165 1.4637644 1.5424986 0.012543321 -1.1422026 0.3218646 -0.54971147 0.62875277 -0.843866 1.7461611 0.17942634 0.2412251 -0.680954 -0.0906912 1.4476018 -0.9140011 -1.3182102 -1.7257153 -1.123049 -0.51263726 -1.3230742 0.18618274 -0.42070433 0.79639673 -1.4341191 -1.3506392 -2.1431963 0.09421916 0.5937791 -0.27611893 0.44114876 0.73740697 0.6818586 1.0955014 1.5441709 -0.19051382 -1.3241806 -0.45082825 -0.46931213 -1.4776676 2.158531 2.7040172 -0.892482 0.072691426 2.3760114 -0.56860065 -2.0392146 0.5989281 1.1701535 -0.3559579 -0.25941303 -0.008254632 4.1170354 -0.018714339 -1.1053321 -0.37558866 -1.2726985 1.8926697 2.507483 -2.9933922 0.058891453 1.2651411 -0.2882573 0.43053046 -0.07523169 -0.34347424 -3.165203 0.45552698 0.29451755 0.034899928 1.9883624 1.5256182 1.64567 -0.5637169 -2.6010623 0.90078735 -0.07013397 -2.270254 0.38997385 -1.8892937 2.0686283 0.928167 -0.8554075 1.0032499 -0.3927946 2.1328266 0.78339535 0.5027939 -0.5124224 -0.2870782 2.214211 2.0551455 -0.7783545 -2.9388769 1.1787488 -0.33634537 -1.7309496 0.65756404 1.0354208 0.05105903 -1.7176327 1.3588313 1.2004101 2.2473755 2.225132 3.1390476 0.096320525 -0.30220073 -0.93591785 0.2885036 1.4412054 1.1271329 0.40744483 -0.70788264 -1.6096172 0.13238975 0.94945705 2.091955 -0.06837461 -0.46996856 0.88474584 0.2252307 1.2976296 1.069049 0.46467406 -0.6470719 -0.33533886 -0.16869143 0.5376704 -0.32221958 -1.6302904 -0.7990197 0.88658696 0.14524046 -0.2630132 0.773017 -0.6661875 1.7246029 -3.0600834 -0.20865801 -0.08692824 1.0612862 -1.8035566 0.6566203 0.5821582 1.2268816 -1.2210159 -1.0249555 1.8925649 -0.54933935 1.6974626 -0.58971685 -0.6494369 -0.54039764 0.4138374 0.8858342 0.38601184 -0.70889616 2.328528 -0.48291725 -0.79178643 0.73972636 -1.3616683 -0.43812427 2.3721673 0.867437 -0.7595413 1.1259226 -0.49687117 -0.37362933 2.0402236 -0.67537653 0.109842874 0.03182715 1.2724115 -1.5365705 0.39114058 -0.48799837 0.2571984 1.691916 0.7773995 -0.5097742 1.7023757 -1.0072646 -0.12791997 -0.13959147 1.1196895 1.6533663 2.2267897 0.59471697 0.91520417 -0.6326294 -0.8986871 -1.031989 -1.8068877 0.36659336 -0.27333206 0.19873229 2.1911094 -0.033918623 0.010775566 -0.027577605 1.0156565 -0.41683266 3.3226597 0.6802467 2.0329492 -2.4557848 -0.8942895 -3.2224755 -0.9955438 0.32812533 1.6071694 1.08394	(R)-3-hydroxybutyrate is the conjugate base of (R)-3-hydroxybutyric acid. It has a role as a human metabolite. It is a conjugate base of a (R)-3-hydroxybutyric acid. It is an enantiomer of a (S)-3-hydroxybutyrate.
45480596	-2.953231 12.824915 7.7056723 -0.077814355 1.3148804 -32.956497 3.1977718 -1.0378193 20.395615 6.4080744 -2.0606475 -9.226907 -16.608387 13.703594 8.677607 -4.6121073 8.789902 -13.166728 -39.85211 18.600468 -8.945193 -22.583794 -17.574253 -7.9368277 -15.516135 4.284551 2.85746 9.212511 2.8561313 -8.101251 3.4381232 -2.0514936 5.2816577 13.901288 28.704374 -1.335006 -8.477732 15.830916 3.4060657 -0.50035244 -19.464548 4.7942386 -3.7026494 2.2609406 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263753 33.876316 10.633703 -4.9089117 15.782377 0.8107624 23.59048 0.8547554 -6.9118633 14.731759 -6.2765727 -3.309583 6.0612283 -12.41346 0.37545702 8.990693 -8.627399 -1.7989402 5.4701195 7.410328 -2.7255683 -13.478139 1.0775297 7.813518 -12.9081955 7.748234 1.4945025 -10.764748 -25.415743 19.27957 -2.7151368 3.0571983 -11.848807 -11.496435 -7.9159884 3.7347426 7.619785 -1.8535135 15.786264 4.4218307 11.525041 -6.152823 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.3364338 -9.361724 13.024198 6.1188827 0.049436986 -5.7578216 14.708302 -0.8598901 -22.019598 -0.2644608 15.926315 7.7937512 0.096215785 4.6103115 3.3390965 5.423632 -10.873136 10.86432 9.082271 -4.570555 23.84117 -15.662413 -7.9916296 7.004739 17.035807 12.874716 16.178806 5.3934555 -20.285934 -5.726051 8.693701 -31.388212 23.912643 12.150273 -20.479832 12.092566 -0.9688288 5.7257137 -17.210848 24.46628 34.978848 8.226695 9.964873 -5.4195943 22.412794 21.522411 -14.606801 0.8826363 7.75216 5.884947 35.686398 -9.690499 -13.555618 24.937141 -20.49965 4.6024237 16.171011 6.6526213 -15.024206 5.1233716 -0.99641466 11.102664 29.755754 15.903542 30.62675 -6.7613645 -27.957136 2.224455 -12.817649 -0.67912084 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.62459683 12.469878 17.683905 13.0342245 -5.2583923 -5.1179867 2.6165621 18.70072 18.064562 -3.9357371 -1.2459054 -18.406136 3.958141 -15.898883 -0.5392798 1.7786124 -6.9686713 7.305754 -14.572891 5.1446257 -2.5169497 10.00444 8.729272 2.9579325 11.7399645 0.8580709 13.237676 2.241787 1.5262411 2.887223 3.4446878 3.3055415 -1.4865925 9.11492 20.938549 9.643395 -1.6904615 -5.5586653 0.96364933 -0.49356198 13.987789 3.7842922 -3.450526 -13.688565 -6.745459 -9.260906 12.679596 -2.9914997 1.334461 8.055071 -11.876142 -4.5766854 -4.301031 0.79615384 15.649621 -5.801344 -17.049204 -15.667813 3.5241401 9.086021 6.0385585 1.3646519 4.1056604 6.094037 4.363431 -4.9989223 1.218376 19.175863 -0.95399696 -21.941767 -9.612536 -7.0578084 -4.1375575 -1.8006891 -2.140705 14.375237 4.960298 1.883884 -11.522268 -3.614834 -3.3691823 5.0030956 5.1831913 -11.665531 8.9950285 12.766243 14.307691 -0.73162735 -24.485895 -11.813804 6.5848784 -13.009221 -10.223434 5.2553115 -0.6763712 3.159821 -7.409336 12.271295 7.381471 14.716239 -2.0117643 1.7520553 1.833351 0.4583402 0.535655 25.48026 24.437292 -1.2333455 -11.379482 11.2668 9.939504 2.8483267 -6.2735653 2.2248704 -0.6814234 16.214691 -14.380733 -10.248851 -7.7569995 19.86977 6.382077 5.28846 -8.240838 28.012623 -1.452858 7.5964446 -22.294195 -2.9308348 -6.5881705 13.141099 5.9451194	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp is a linear tetrasaccharide consisting of two adjacent D-galactose residues and two adjacent beta-D-glucose residues (one at the reducing end) joined by (1->4) linkages.
3036388	0.7573751 1.426696 -0.20916894 -0.8471653 -1.1880509 -1.2993135 -1.248267 0.05215993 -1.2732334 1.571197 1.9276963 -0.85433364 1.4871962 1.1789606 0.8000515 -0.6839117 0.7510655 0.32467818 -2.2880719 0.8477061 0.010761954 -0.72331554 -0.26049557 -1.2769437 -1.5549028 0.16168925 0.78861403 2.4986408 -0.71168566 -0.80117595 -0.6483215 -0.06027192 -0.08692415 0.903792 2.513686 1.2561678 -0.108413726 0.54168206 0.56436396 0.75940347 0.44705138 -0.68575734 -0.0557085 -0.14485799 -0.66402954 0.3419569 0.124669746 -0.5677682 -0.60428447 -0.25897324 0.9943615 0.24627295 0.64011675 0.61482364 0.21193193 0.20759498 -0.81721777 0.4969231 0.5646207 -0.649755 0.15334293 -1.2206316 -0.29337662 1.7399915 -0.50849473 0.45270213 0.729809 0.34846294 0.5206099 -1.2692947 1.1930487 0.97904694 -1.4063624 0.068522654 -0.52143157 -0.03142484 -1.4983639 1.6435165 0.38336077 0.93102497 -0.6816731 -0.062999964 0.080145225 1.4126967 0.22820896 -0.81218994 -0.76201606 -0.14098144 1.6240598 -0.76319695 -0.040953618 -0.3322816 0.8676752 -0.100095384 -0.3944612 -0.1359386 -0.20145796 -0.32161182 -0.55535734 0.2567458 1.0620409 -0.7638595 -1.1451956 -0.86533415 0.1662552 0.42606226 -0.52058667 0.43269062 0.6071281 0.37932596 -0.5960876 -0.11732137 -1.3264139 -1.1362966 -0.37965357 -0.008978069 -1.2485801 0.8794268 0.4098286 1.361771 1.1863384 -0.39554712 0.9604924 0.24219829 0.5847674 -1.7079129 1.0144643 1.3418998 -1.1755025 0.40234718 0.47353688 -0.8028611 -0.8586926 -0.2431336 0.9355753 -0.5114419 -0.1314408 -0.59039164 1.3590571 0.27659443 -0.14078453 0.5415498 0.27581668 0.6567414 1.1287105 -2.4851334 -0.87580115 0.7632513 -0.63300604 -0.40868455 -0.48604882 -0.41477093 -1.5901625 1.0488328 0.5768441 -0.29320985 -0.08017177 1.2615933 1.322473 -0.6298391 -1.065238 1.3683531 0.75297403 -0.49523205 0.7198373 0.09340943 1.0480287 1.5150874 -0.09198246 -0.05138731 -0.35718152 1.5884844 -0.19457859 0.17130554 -0.63884723 0.2337262 1.5258859 0.08993186 -0.12928055 -0.20351519 0.25260425 -0.75074667 -1.8920021 -0.7782134 0.63929045 0.22772384 -1.5058033 -0.43793005 0.07643823 0.24136403 0.9107561 1.8351562 0.6826926 -0.8537057 0.6704885 1.2922534 1.9539244 -0.50907505 0.9512424 0.6594082 0.26647565 0.3640444 0.5186368 0.26010314 0.0395937 -0.43571067 0.46864584 -1.0584172 1.228242 -0.48722637 0.087996066 0.93493795 0.8165343 -1.0154606 1.3365272 -0.5452387 0.40645272 -0.5125739 0.908209 0.015971405 -0.22194456 0.7419733 -0.24022551 0.82681775 -1.5201949 0.46860284 -0.5039835 -0.017176524 -0.21971413 0.56506014 0.60798013 0.4198717 0.59594077 -0.49434856 0.39010578 -0.9316411 -0.05504761 -0.63027096 -0.8320435 -1.6092173 -0.99837387 -0.15130281 0.0953975 -0.41430524 0.020039545 0.7570821 -1.306786 -0.089184105 -0.7423724 0.7651752 0.40388852 0.15985467 -0.47135863 1.1063961 0.4968479 -0.69039214 1.1584502 -0.3686339 -0.29171854 -0.04638898 0.049213998 -0.9856338 -0.6196034 -0.6298084 -0.15999228 0.5469616 2.034667 0.04608472 0.7612978 -0.029885273 -0.74830234 -0.11284372 0.1295712 0.42145067 -0.5287156 1.2265371 0.33798128 1.1389793 0.32984638 -0.88716316 -1.5668952 1.3592367 -0.46724382 0.7670003 0.35376278 0.64987826 -0.5397233 0.05598095 0.80554926 1.3963535 0.5991541 0.045823187 0.29389226 0.27191666 -0.1326277 -0.1949891 0.119809315 0.6810795 0.8962599 0.37194276	(Z)-1,2-ethenediol is a diol that is ethene substituted at positions 1 and 2 by hydroxy groups (the Z-geoisomer). It is an enol and a diol. It derives from an ethene. It is a tautomer of a glycolaldehyde.
151842	2.1100838 3.608501 0.59075826 -7.401765 2.0768309 -4.9887156 -1.791466 6.598787 -5.76637 3.1895094 4.1845503 -10.223466 0.27734306 -3.4489684 -2.2257943 -4.579714 -2.0660393 4.64799 -8.660558 -0.2709363 -6.1494513 -4.456882 0.046246573 -13.98477 -2.19391 7.9668875 1.0564823 7.8540425 -6.2724466 -5.7237816 0.5961959 -4.7524276 -0.53446734 6.9537554 6.0299907 6.664043 -5.2677407 14.2167425 -2.8421555 8.301736 -3.206653 -8.530469 -0.5153446 -1.8920698 -10.934669 0.072022036 -3.2185285 3.6580515 -0.5550458 7.4536557 6.2945623 4.0378785 5.430582 6.237273 4.6423736 -7.016811 2.4613073 -1.2860049 1.2459028 -3.3504648 -1.779214 -12.187024 2.5267572 13.074105 6.1715937 0.52398497 -0.60353833 -1.8077157 2.842615 -1.6384642 0.2672972 -1.3577822 -4.6478233 6.4344115 -2.4729338 0.16983612 -0.45591566 5.7386475 1.4802186 1.5619996 -7.45696 -2.5121844 1.019042 6.9880915 2.5174174 -1.6020099 3.8112214 3.7337737 12.200851 -5.256021 2.3062568 6.9317365 5.2834697 -1.1886376 1.4478575 -0.66570866 0.48682874 -0.8887693 4.6804695 7.5255103 5.3856196 4.964154 -5.7840137 -1.8524601 -8.312822 5.861952 0.30869353 2.9285684 3.081909 9.408093 -4.8755283 5.6644783 -8.366719 -1.8042871 1.0591997 -1.8204879 -0.79741096 4.675511 5.857175 9.933443 10.928298 4.834983 -7.9019475 -0.86413753 2.6007755 -12.85019 6.634573 10.756145 0.04011502 4.88498 12.014376 -6.776527 -4.3896317 3.81208 6.6457267 -3.2650063 4.2089663 3.482588 14.753019 -1.8280791 -7.6604667 1.1161394 0.46097708 5.962922 11.17873 -15.536499 -5.4956203 10.171302 -7.860411 2.3891385 3.1068141 -0.8727362 -7.664397 3.6283128 -5.184185 3.5616713 7.1070986 10.842057 14.432819 -0.034138285 -10.314527 2.2483933 -5.6053143 -7.764514 7.356499 0.71652293 7.046442 8.884473 -4.726906 7.2369466 3.760364 9.096769 -1.1413702 0.8185635 -2.7936487 -0.8910331 14.185231 5.927095 -13.064789 -14.392984 2.0562036 0.6876828 -5.7439346 2.0530298 8.207172 5.391833 -2.9899487 0.81866395 5.9697876 9.892767 3.0811763 13.042013 -3.8021533 -0.7805785 -1.2115927 1.861779 1.2928194 7.271602 5.3794684 1.1336255 -7.3762426 -0.7662567 3.3922377 4.280094 1.6407164 -8.797711 1.054051 0.22549659 0.7813638 1.3973565 -3.3688354 -0.17670906 4.9800506 -9.673541 0.94092125 -1.6398412 -8.356461 -2.307754 9.128919 -4.551694 -3.7983508 6.16272 -5.1712637 5.4378304 -19.21888 1.945173 -5.276273 1.8103414 -7.2326794 8.066327 -0.27902797 1.9123459 -6.142396 -5.11761 1.3495865 0.27799857 11.618133 0.7131836 -4.629672 1.0148863 -1.1676468 -3.3089614 3.0917425 -2.2053065 4.531553 2.7231648 2.3330746 -3.017086 -5.0057416 6.6962857 6.962832 -0.8750692 -1.8988607 3.2443912 0.54084456 -3.1533823 7.1038957 -7.403306 -7.145085 -4.1625147 1.6237297 -6.408902 -0.51661247 -4.17114 5.3701353 0.5929985 1.370112 -7.707598 7.9990735 -3.7010555 -5.107115 -4.0343375 1.501926 2.8706107 1.5141954 10.64387 -4.722981 -4.3724337 6.4213996 -4.7168264 -6.5119433 -0.9683734 -1.791776 -2.863649 8.937637 3.1788254 1.1136577 -0.30518898 6.87446 5.098893 8.711693 2.151833 6.6398315 -0.90278375 2.3384604 -9.457312 5.966029 -0.5954866 5.2848873 6.234912	13-hydroxydocosanoic acid is a C22 hydroxy fatty acid with the hydroxy group at the 13-position and intermediate in the synthesis of sophorosyloxydocosanoate; a yeast glycolipid with potential medical and chemical engineering applications. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 13-hydroxydocosanoate.
54694265	-1.6231992 2.7925797 -2.747019 -2.1811767 -0.15923634 -4.0426292 -4.2010703 1.2474884 0.22442368 -1.2702147 3.5349607 -3.8923867 -1.3962934 2.1412263 1.7428036 0.7625664 2.0596652 -0.72976613 -6.750335 2.9050875 -3.5133252 -4.1546874 1.1946889 -3.460089 0.29143333 0.31348425 -0.977385 3.4599595 -0.020711675 -3.1071672 -1.7854226 -2.5486047 4.859667 4.317493 -0.37015113 5.059141 0.85333824 1.2150537 1.0429586 0.46841142 -2.78066 -0.64624953 -0.06107939 -4.9221606 0.4150955 -0.3762572 4.1356945 -3.6735988 -1.0828941 2.4855108 3.1629055 -0.030471012 4.0636377 3.202086 1.9946125 2.2695286 -4.0003805 -2.2597334 -2.7712333 -0.6309096 0.594665 -0.47505927 -0.011397652 1.433828 -1.7844203 1.535354 2.3497412 3.2233436 -1.3378125 2.3051627 2.7315884 2.6280887 -0.68949604 -1.9679413 -2.3736775 -1.879069 -1.4166826 2.7300472 6.061755 4.301572 1.3564584 -3.3796737 -0.6823046 -0.82071596 0.4318001 -1.1785867 -1.6492114 1.3981408 4.2042828 0.15525316 -0.71988976 -2.2943304 0.09760355 1.5482714 0.114691995 2.2244124 -0.29970264 0.4503648 -4.3707027 0.40944052 1.7878363 -2.962861 -4.72446 -1.9199388 1.3226697 -0.3982805 -0.6524258 -0.3980969 0.5454745 0.5095406 -0.5474648 -2.3477385 -1.2276633 -1.8750511 2.5908086 -1.8152575 1.622873 1.3901659 -0.07152997 3.1104972 2.627099 -3.636391 -2.6615415 -1.6694033 2.5868526 -1.2659999 2.9176362 1.9334852 -0.8477463 0.17212549 1.5299611 -0.15826446 -6.0180497 3.331423 5.0746813 3.5064216 -0.28690138 -2.4557178 3.782964 3.1773372 -0.32165763 -0.9824151 -1.6231469 0.13434316 3.916591 -6.423262 -2.4596193 2.5456665 -3.533929 0.06355277 3.2915707 -1.6947317 -5.5848417 0.3156638 1.3910182 0.07484144 5.590415 -0.6349426 -1.9015789 -2.8884287 -0.6089663 -0.94911176 -2.0237644 -1.2097409 2.6389694 -4.36594 6.6936707 2.2867606 -3.577408 -1.5541366 -1.0290736 -0.0499402 4.926772 -2.331634 1.4353675 -1.9245775 2.7056372 -0.58373684 -1.1684614 0.50736666 2.3463895 -0.16323528 -4.0582294 -1.9870524 2.197172 0.36228627 -4.5035176 2.7862716 -0.26790014 -0.041731574 4.6116753 0.5873412 0.1679316 0.38261682 -4.3648667 -2.0264583 2.868481 -2.7361631 -1.4118711 -1.9921584 0.44273928 -4.5715685 1.680146 2.0025551 -0.7126997 0.47335514 0.14199382 -1.4225646 2.716526 0.65077823 -3.3818655 4.988526 1.9754258 -0.116696455 4.0750465 -0.99434894 -1.6435498 0.054120407 -0.5194525 -0.15850142 2.6816187 -3.732109 -4.438619 -0.2240235 -2.0255706 -0.12810653 3.0756388 -4.517984 1.8106785 -3.0620437 3.133404 5.1852393 1.4791108 -0.3569004 -1.1222596 0.16850668 -0.10239372 0.34547946 -0.7686556 2.0267637 0.010474946 -4.1572046 -2.0207667 2.8002436 -1.4200258 -2.169401 4.1216683 1.9214858 -3.1199398 -0.61299485 1.6247214 2.731798 2.0661287 -1.2338579 -3.4880788 -1.7372354 3.1662462 -0.621499 2.091732 -3.9613707 0.3003188 -1.5441339 -1.2475853 2.702963 -4.4419265 -0.71085083 -0.58865607 0.520901 0.6472838 1.2516292 1.8967826 -1.930881 1.8757448 6.598785 6.182672 -2.9491515 1.4867752 3.15602 -1.9956965 -0.06364924 -5.754038 -2.467272 -1.6046327 2.847066 1.7123032 -0.89743656 2.0187201 -0.7209933 1.5376393 -1.1379745 2.075628 1.9026332 1.6905289 -3.6076515 3.1132755 -1.2705394 1.8648449 2.3447943 1.2891474 2.3612592	3,5-dichloro-4-hydroxybenzoate is the conjugate base of 3,5-dichlorohydroxybenzoic acid. Comprising a 3,5-dihydroxybenzoic acid core with the carboxylic acid proton missing, giving a charge of -1. It derives from a benzoate. It is a conjugate base of a 3,5-dichloro-4-hydroxybenzoic acid.
25202413	-3.1501918 2.2705448 -1.7429467 -3.0732949 -0.18471311 -9.04208 -5.534328 2.6401327 0.45792037 1.1488683 8.587417 -9.784791 -0.08726817 13.200108 8.098495 -0.5744769 5.9968596 -0.39934736 -12.824995 5.4471006 -3.8177586 -6.8025503 0.9748894 -5.966693 1.7742785 -0.9174998 -1.2400787 8.469958 -2.8645191 -2.2723656 -0.33555904 -0.9568278 5.210888 3.8213952 1.1038387 4.6767993 -0.35718474 2.374454 1.6510326 -2.0324185 -0.87065315 1.1783407 -1.7525775 -8.231121 4.088613 -2.1993465 8.746293 -4.6634426 2.5138 7.794179 6.5361943 -0.71885216 2.9174557 5.260806 -1.600005 2.5203586 -6.800098 -4.9872885 -3.491477 -1.5506691 -3.6323657 -3.0392995 -2.9120293 0.7948321 -0.4379589 -1.2465191 1.9399219 2.7264266 -1.8095117 5.199929 4.4438663 -2.392157 -0.7227092 1.0469023 -3.432813 -5.3318315 -7.3197474 11.925738 9.426898 7.9937425 0.76958007 -5.832195 -0.40755242 -0.41157752 1.9151891 -1.0831989 -1.3808038 -2.7469046 10.929748 -4.408651 -1.777044 -7.1161356 -0.4751696 -1.1413815 2.5751305 1.6070235 2.4759135 0.010189071 -4.899146 0.9355818 -0.064998664 -8.993011 -8.394838 -2.7843044 5.5829873 1.8290038 0.0638299 -4.796818 3.3283036 -1.90647 -5.623061 -0.9763304 -2.7778826 -0.25372005 8.764231 -4.4042153 0.91327584 -2.4143538 3.5148292 8.324707 5.812959 0.17642705 -5.637126 -3.0191777 8.549906 -7.3381515 5.128013 5.9991775 -5.9886985 1.8767221 2.9987154 1.5117255 -8.895377 0.5875409 11.811147 7.059494 -1.7580606 -4.9942937 4.4618826 8.9473915 -3.8170092 -2.8579857 -3.497936 5.8823943 11.140715 -7.219738 -1.4911712 0.87688977 -5.970318 0.2374477 9.105794 -3.2005615 -15.770587 3.068826 -4.5892005 3.4545696 6.998615 0.9997586 -0.5538424 -8.31861 -3.2602873 0.4632932 -1.5888082 -3.749796 11.523117 -4.1028585 11.315157 5.0453906 -2.3491244 -4.7945776 0.72884023 3.1430545 7.1267047 -3.5046446 1.8196265 -0.9698889 4.9239664 1.2063022 -3.8723195 3.544288 4.244432 -2.7843733 -9.687327 -4.1809063 3.1390743 -2.7935755 -6.2948995 4.622588 0.023510633 1.6698294 4.8325806 -1.1570922 1.1362324 1.3601269 -8.094424 -0.9863871 4.2761507 -3.2185655 -2.4045281 -2.5944839 1.6781067 -8.726112 2.5093455 3.5008452 -1.1944373 -0.54357266 -1.4691113 -2.1766846 5.015518 2.4971747 -3.1011624 6.81894 0.063958526 -0.32297182 4.643565 0.56627554 -0.79204404 5.847442 -1.4044648 -3.8589966 2.1214597 -8.591022 -5.9875374 -1.7706072 -5.9180818 -1.8621169 9.464505 -4.1054626 2.3029287 -6.745153 4.173632 9.764379 3.0803828 -2.3145883 -4.71825 -1.0447403 -3.0498514 1.1114869 0.13557494 -2.9633524 1.0715895 -6.7199626 -5.863974 -0.03915856 2.775822 -2.014982 4.234316 -0.219863 -2.792789 1.6784686 0.49765697 5.901834 4.6385803 0.9127542 -4.363354 -1.3083954 2.7831802 -6.506716 2.1884325 -7.3747144 -0.26615545 -6.589844 -4.9903207 5.7068043 -7.9351306 0.38039488 -1.1537658 1.0171479 0.4523398 5.6695123 5.104849 -3.337161 0.06325084 12.2319975 10.486624 -1.5102344 5.6203303 5.3424325 3.035287 -1.4190868 -9.98042 -7.1379757 -6.268392 6.773488 6.4864783 -6.051372 3.9435556 0.07935889 8.092575 2.391127 0.80517316 1.2826493 7.596862 -2.7338152 3.3681805 -4.714322 2.5970623 -2.111267 3.0704966 4.5756226	Isorhamnetin(1-) is a flavonoid oxoanion that is the conjugate base of isorhamnetin, arising from the deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of an isorhamnetin.
331383	3.679957 7.7860136 -3.8863676 -1.2380992 -6.6933765 -5.784865 -5.268292 -1.1566575 0.89847445 8.235476 9.468046 -6.1348104 -0.045665562 12.17415 2.0085237 0.1464999 11.781125 -0.9990284 -10.458104 6.278464 -5.558034 -10.194254 -8.853819 0.76477253 -8.176612 0.3760905 -1.0454155 14.071475 -0.37933713 -6.3859286 -0.9232403 0.2685643 -0.10346818 5.831408 9.4532175 2.5743735 -0.8125096 4.6671834 -4.1889915 1.6382539 -5.35355 2.551372 11.211735 -3.2106202 -1.2827282 -2.0598252 3.5083508 -4.0633564 -4.633042 2.4888508 7.1209664 -4.6469507 3.9905171 -0.0139051955 1.8950595 8.667339 -1.3957274 4.11868 -1.8441962 0.4657169 5.3497486 -3.9176052 -5.204528 9.330259 -4.5375957 -0.42686802 3.6968713 6.285865 2.5228848 -3.688678 -3.100797 2.4615483 -4.8224564 -0.99262047 5.8823433 -4.6370354 -1.9158293 10.058449 5.0694547 6.3962584 -3.0317745 -4.129832 -0.20868748 8.065477 1.8931165 -7.2864656 2.6397307 -4.0500946 12.844765 -6.163149 3.689631 -0.773183 -3.624023 2.8846362 -5.3148427 6.9121943 -0.5638374 0.23884499 -5.1330156 -2.2696998 0.15116033 -10.919335 -9.121128 -1.3208685 5.7965093 2.5256386 -5.963441 -9.3665695 -5.4810395 7.954891 -9.657095 1.3082643 2.9965267 -0.7377867 6.7856035 -3.291731 -1.4055912 -2.1917539 4.1365905 6.570133 1.6635555 2.7378397 -5.1056347 -3.7944589 8.455662 -10.752188 9.973757 4.719739 -2.9424255 8.725094 3.9749036 1.9157163 -9.840215 0.80157995 9.221625 4.508936 6.416007 3.155271 8.852421 8.516431 -3.8917074 0.55924666 -0.87935597 5.805704 -0.055631742 -4.8519573 -6.9103875 4.216168 -2.5383437 -1.8781124 -2.9588106 -2.7733448 -8.073769 0.760761 3.4704242 -1.7056621 5.577756 2.2410786 4.1573534 -4.1507263 -4.1063952 4.4914246 -7.2827826 -3.6098125 -9.50927 -3.4829025 7.791421 1.2786322 -6.0913906 -3.4457638 -1.0846786 3.6522381 1.9175829 0.30345374 -1.8458433 -3.4211102 0.24804926 6.101194 -1.0826769 4.4164085 -2.4259079 4.7958274 -10.371664 -0.98438025 5.4026465 -0.41101786 -6.174832 3.820466 0.8576559 1.0531374 8.708251 6.252889 7.8722878 -6.70642 1.7821841 1.4957584 9.900017 -0.7578777 0.5685526 2.134359 1.395322 -1.7604408 5.3710833 6.81397 5.8639765 7.264083 4.457416 -1.0588794 3.0089583 6.3531017 0.4680706 0.50171113 -2.2448099 -6.032771 5.335355 -0.34925723 0.5553571 -4.244445 -1.3654345 3.5588574 4.7243958 -4.6648884 -4.095785 0.28478003 -0.017233148 -6.3180947 -0.0023517683 -0.19984019 -0.40981013 1.8870175 -0.22625464 -0.11715245 4.8933563 -3.31065 2.0430298 3.522953 1.7878836 -1.0988048 -0.9877444 -8.817614 -5.514246 -2.401977 -6.365995 2.6605034 -6.506604 -4.3794727 0.24916479 6.272251 -2.431324 -4.657563 3.832509 0.8291306 -1.8745145 2.1761744 -1.408358 5.54351 5.932961 -1.6107038 3.80961 0.8913622 -6.5705657 -0.2937647 -5.52364 0.86332846 -6.8980336 -5.0673666 2.7526908 -2.4771895 3.8563406 -2.2654173 -0.78766 -0.31219065 -3.574272 9.665567 6.363704 -1.7491454 -1.4266545 0.63315797 -2.6864748 -7.972503 -12.553933 -4.24246 -1.6130123 3.0639632 0.93077415 -6.8719068 -9.859436 0.5496083 8.404574 4.089083 1.4515632 -2.4341257 11.63164 2.0863228 -3.2291803 -7.8937464 3.195293 -3.0954738 1.2714472 5.2894387	21-dehydrocortisone is a C21-steroid that is cortisone in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. It is a 21-oxo steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid, an 11-oxo steroid, a steroid aldehyde and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.
11657899	-3.8615303 7.820766 -4.780723 -2.034911 3.8337677 -5.6335597 -13.676312 -0.049514115 -4.2271833 7.1613164 12.730289 -5.5532293 -1.7140397 11.93315 -0.49257213 -1.8443934 7.4468546 -3.820277 -16.273932 8.884442 -13.981323 -0.7753192 4.7484946 -7.2508945 -7.148751 -2.7139676 2.6528354 6.317893 0.99217784 -2.0563755 -4.0407944 4.4120836 4.1411347 12.291146 -1.3631778 6.4122214 11.977968 2.796923 0.30428162 -3.0172298 -3.7805493 0.98683214 -2.0914607 -3.2349148 -8.989611 -6.0300193 10.603818 -8.038841 -0.13298093 3.2284272 7.778369 8.492957 8.747249 1.3029212 -0.5154876 6.2249494 -0.4292705 -5.836736 -8.225465 -4.814306 7.2830114 0.94209266 2.5687687 0.31141967 -2.8040552 0.50429595 4.293063 2.6484265 3.3186612 4.6605387 -2.1483884 4.547519 -4.7487774 1.3283255 -6.580755 -2.022496 -3.8677883 5.3402896 12.885916 4.6296525 7.1388407 -5.2928267 -0.6840956 0.81377393 2.1160753 -4.2977777 -1.5356224 2.312831 12.259382 -0.06031153 -11.093828 -13.822222 1.470929 3.44205 0.7154512 3.1947937 7.7891173 -2.302265 -5.5686913 6.4010997 1.098093 -2.9627314 -1.5615581 -1.3006885 -2.52078 4.3953424 -1.2762305 1.4133282 1.5774851 7.586027 -12.136085 -3.286217 -2.981256 -6.292999 0.46601242 -5.497811 -3.1042695 5.057156 -1.0140479 6.5018234 9.538569 -8.78159 -9.318552 -6.6883097 6.872122 -6.886427 16.86328 7.0588284 -0.902563 9.309348 8.14364 -4.9502544 -15.587548 10.028266 10.020258 5.524278 -0.39487952 -7.809034 3.8806498 5.9997983 -3.6507277 -0.4046974 2.5924964 10.727359 12.911434 -13.874033 -8.5240135 9.014695 -10.963802 2.8479018 6.882709 -9.912052 -6.308745 6.5382185 -3.5802257 -3.8559878 6.835074 4.5778756 2.1094615 -7.2055078 0.44493344 -3.179194 -9.144407 0.57556444 -0.21331164 -6.551874 15.048005 1.7210363 -5.5356 -5.40297 -0.9670743 -2.9897664 13.4292 -0.9130939 11.029778 -8.743643 11.996822 2.643553 -4.2075973 2.5336156 12.714927 3.6150239 -0.6259611 -1.7709421 10.877634 1.8465992 -10.233871 4.6165934 3.9652536 2.6078606 17.748104 2.3571231 0.36697882 -9.823658 -1.4522029 -3.9736876 2.912074 -4.101658 -2.9688609 3.1882114 4.003431 -6.4598393 3.97989 5.871796 -2.0648744 5.8581405 -4.6146984 -2.6362548 10.981171 6.4846363 -5.679907 9.259459 3.1194198 10.030366 10.313579 8.463273 -4.913135 6.909483 -10.372878 -1.232895 6.033349 -13.36927 -10.764385 -7.045532 -8.497061 -3.2160847 6.3851447 -2.542242 6.8266206 -1.406565 3.00392 19.500937 1.6880856 -5.715645 -0.9198482 7.3164015 -2.0839581 4.340484 3.3448083 -1.4667355 2.9451609 -2.8337064 -3.0671692 5.9829574 -1.2364454 0.81630635 10.874039 3.0143704 -7.9655776 1.5029204 2.5268598 12.1963415 14.56787 -1.2373079 -14.155147 1.7966595 4.627536 -8.709374 3.679023 -5.874494 -2.95392 0.25721556 -6.051981 4.855094 -7.131912 -5.0128937 -0.8169277 3.5321429 3.0475643 4.328757 4.886961 -1.1811665 8.42767 8.721172 20.845865 -9.490455 4.9669366 2.2856908 1.1044105 -2.9788666 -12.56977 -3.867467 -10.193993 9.702227 8.37606 -2.6586735 1.8756125 -8.831011 1.496503 -0.40633386 8.683856 1.2317051 9.555136 -5.650793 3.1249766 -10.494759 -0.9894988 12.6952 3.5568311 4.5664215	Tritosulfuron is a sulfonamide that is benzenesulfonamide substituted by a trifluoromethyl group at position 2 and a [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfonamide, a member of 1,3,5-triazines, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of ureas.
15842091	1.6589149 4.5717707 -1.5672902 -3.7126682 -0.7537334 -1.5726069 -3.9860868 3.1078558 -4.684184 3.7478566 4.9851236 -5.5423517 3.1379051 3.8409474 1.0830286 -4.204494 2.22 0.17649841 -7.999819 3.7466555 -2.7530527 -3.2081358 -0.6449373 -5.8110423 -1.0086913 0.73169893 0.13471705 5.8277144 -2.8667142 -6.8479376 -0.3942983 -0.96180356 -0.49800193 5.451693 1.7932705 4.6112757 0.23443785 6.453534 0.18895835 2.5553179 -2.4689982 1.4808275 1.7848041 -4.065334 -3.537172 0.331837 3.812466 -2.4166007 -0.72082675 3.1558263 5.402329 -0.77166414 2.4452019 3.9793239 1.1865572 -1.4346064 -0.0054368675 -4.66643 -3.0741744 -0.6762955 -1.6163979 -2.7071822 0.9128234 5.3704696 -1.7531023 2.8311617 0.13055001 -0.6639458 0.5986634 2.3189948 0.8006599 1.3046802 -4.008468 0.15223423 -2.0560815 -0.3725788 -2.7744925 2.9217093 5.0545664 4.6209955 -0.6763174 -1.7453802 0.9475551 1.7505108 0.06541047 -1.1633205 1.7078907 1.2973493 6.540105 -1.5114024 -1.3322057 0.8762182 0.62375623 1.791234 -0.07912804 2.7068393 1.8361311 -0.48397171 -0.54171526 0.3928644 -0.8097757 -3.7148163 -4.780372 -1.9885362 -1.1309208 0.75727373 1.2051563 -3.8721075 -0.5220723 3.948215 -2.4413626 -1.9099529 -6.3367257 -2.399993 1.7691616 -0.59004784 3.199682 3.8102026 -0.64347494 4.71161 2.898727 -0.7125726 -3.3387644 -1.7351997 4.132491 -7.3198266 6.5377393 4.1332946 1.8627744 4.3405128 8.498266 -0.77723 -8.049218 5.4168806 5.5738673 2.4075603 0.22406933 -0.46257865 6.33166 4.175938 -3.3023233 0.77496123 -3.5823216 1.0603644 6.8944592 -8.199482 -1.4121032 3.536703 -4.2914934 2.6227639 3.0731525 -2.2150273 -8.171429 1.2854673 -0.9789774 -1.0112808 4.485993 3.1012528 3.973352 -4.31241 -5.275813 -0.18153796 -5.33008 -3.0500958 3.322503 -3.018388 7.4531274 6.5510406 -4.7577934 1.4157596 1.8536477 2.1723266 4.368342 1.4999387 0.6333903 -2.6752672 7.2655854 4.2228904 -4.6679325 -2.928766 5.406201 0.4665048 -4.208771 0.32491466 2.7898161 0.6648975 -5.8020015 4.187401 -1.1033814 0.90837073 3.8104658 2.8701146 -0.43782747 -1.4896814 -1.3388978 -2.2694168 1.2850633 0.6552071 -0.08864291 0.57270664 -2.4605803 -5.3422613 0.1939929 3.065824 -0.34720647 -0.030237377 1.8007298 -0.16295971 3.529899 4.214332 -1.7751321 4.2653394 4.035003 -0.04660879 4.0162377 0.6791914 -3.9764745 1.8417108 2.4837747 -1.4765351 -0.5787464 -1.0218742 -5.889221 1.7334975 -8.750422 0.8214869 3.4420588 -0.25849423 -0.16604257 -2.1760697 3.8094366 5.6781745 -1.455303 -4.333379 0.13259098 2.7279904 1.1182532 -0.4718896 -0.6777322 0.029112414 1.3459435 -0.62663764 -0.5510456 -0.047536165 -1.3035018 -3.883247 3.3008325 0.60302293 -4.243843 2.0085888 2.2429364 2.0642016 2.4418328 -1.3967506 -2.0243957 -1.606888 2.8762014 -2.2994797 0.45707422 -5.0950184 1.5788062 -2.420794 -3.697259 -0.027706504 -1.1211076 0.92998946 0.43914276 -0.7072942 1.396634 1.9594637 0.275194 -1.0398384 3.314562 3.695169 6.255389 -3.3738375 -0.26269338 1.0609591 1.7455378 -1.42177 -5.130801 -3.7836194 -2.4593058 3.3473341 3.0399883 -0.46890393 5.1060705 -1.2168958 2.6859143 0.6542189 3.506553 1.1050576 5.031118 -3.195781 1.8526638 -4.888202 1.5579399 2.8555968 1.3795274 4.0461926	Acetochlor OXA is a monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and a monocarboxylic acid.
2735122	0.30263722 0.88359857 0.19469956 -0.20164958 -1.2180525 -0.95717293 -0.34177935 0.9379983 -0.87612796 1.4248856 2.16562 -0.85547364 0.44694847 0.3984935 0.22204834 -1.1796498 0.7518185 0.1980499 -1.3311833 0.32070863 -0.7917153 -0.7308553 -0.73937464 -0.32379746 -1.0444047 -0.14351252 0.32362735 1.0498849 -0.40545818 -0.8860308 -0.7116947 -0.8319278 0.20316347 0.5586971 1.3992546 1.5767716 0.4096696 0.28214127 0.19190097 1.3862747 -0.43619984 -1.1207632 -0.15921503 -0.13068415 0.19649112 1.6614462 1.1615499 -1.0661253 -1.2229372 -0.7825042 1.5963582 -0.25021988 0.9648247 0.8273554 0.29376626 0.6181991 -0.7592473 -0.40844274 -0.35057476 0.17536305 0.7121147 -0.12600979 -0.380496 -0.1275213 -0.45084664 0.73824376 0.87983334 0.90268016 0.37082434 -1.4801213 1.1074427 -0.10485117 -0.9270148 -0.3620979 -0.6631813 -0.64069116 -0.70727324 0.17870954 1.018788 0.97763354 -0.635292 -1.20824 -0.50318396 0.2690634 -0.040247247 -0.77229685 -0.9564425 0.6542476 0.117901966 0.28477764 -0.44687843 0.6562629 0.10042097 0.2366826 -0.945083 0.29137647 0.5033189 -0.5848239 -0.30510804 -0.27880487 1.005608 -0.6935984 -0.72446734 -0.4387787 -0.91479295 -0.20971385 -0.24288763 0.030867279 1.0202451 -0.09926643 -1.0431099 -0.13126831 -0.67293555 -0.25150767 0.24626464 0.45869648 -0.2840472 -0.22329313 0.10174388 0.57331777 1.4943972 -0.51444393 0.013837084 -0.53396875 0.16656843 -1.1910758 1.2329372 0.3518912 -0.28234118 -0.2933459 0.23732638 -0.2663243 -0.76389176 0.027181417 0.066953674 0.27060622 0.9577567 -0.8487432 1.2566624 0.43549928 0.39807677 -0.025824398 -0.0710257 0.8016749 0.8376768 -0.9323247 -0.44818607 1.4006317 0.47533378 -0.7338066 0.15470842 -0.20836455 -1.3046756 -0.6461825 0.6065796 0.07983312 0.43434528 -0.35677966 0.39132917 0.3524486 -0.8288394 1.2609584 0.114059344 -0.15323105 1.0567633 -0.78878105 0.6333307 1.0284138 -0.80933887 -0.17308845 0.22327577 0.865284 0.2435832 -0.18856797 0.07483862 0.030365609 0.87176466 0.2764886 0.70511836 -0.44578418 0.3726127 -0.3937366 -0.9522373 -0.6716809 -0.2860824 -0.6121334 -1.3718312 0.30829686 0.46646655 -0.17367274 1.0530243 1.2625016 0.5736973 0.4208142 -0.8780069 0.617532 1.1437612 -0.6351753 0.22923905 0.26311103 -1.0244615 -0.44508263 0.6848998 1.2843361 -0.17254214 0.07044654 0.51024914 0.18648216 1.241197 0.3362413 -0.6717913 0.86330384 0.81843686 -0.32085034 0.73935264 -1.7643372 0.279637 -0.7061031 0.23494256 -0.017802324 0.19566278 0.49012804 -0.9121737 0.6304254 -0.46695372 -0.008764114 0.4271966 -0.57722473 -0.16660844 -0.2816904 0.061342504 0.748557 0.20500794 0.2664969 0.49852064 -0.5327471 -0.1484688 -1.0002708 -0.25048125 -0.4155368 0.12562802 -0.6336362 -0.5121238 -0.13289565 0.39245597 0.16187541 0.0010161642 1.138181 -0.8095198 0.8133167 0.41765228 0.543128 0.71031123 0.590606 -0.14833646 -0.80952984 0.7036244 -0.6206407 0.68820053 -0.3726211 0.7419322 -0.6647463 -0.100006595 -0.76610535 -0.81440824 0.2577057 1.0385009 0.5144661 1.1946954 0.5468935 0.3376917 0.016721688 0.94410515 1.1666317 0.21362345 0.21157885 1.4106909 0.54216903 -0.3442718 -0.13053453 -1.3265237 0.091275625 -1.5117604 0.27316353 1.1346363 -0.42857024 -0.0017737374 0.061607737 0.42034975 1.1189426 1.5154965 -0.16475889 0.2493756 -0.48297286 -0.036835793 0.14254561 -0.77942157 0.5500542 1.3114076 -0.30428267	Potassium formate is the potassium salt of formic acid. It has a role as a buffer. It is a potassium salt and a one-carbon compound. It derives from a formic acid.
445091	-1.9383416 8.070579 -4.235015 -6.0576205 1.0009987 -10.64388 -11.014564 6.9269886 -5.2400327 4.803926 9.17177 -9.754569 1.8438222 10.912421 8.240859 -3.06553 6.121281 1.7951238 -11.70863 6.161557 -7.6418586 -6.1921463 -1.2743556 -9.391115 1.0836991 -0.37918192 -1.8881936 12.139837 -4.897716 -10.82989 -1.5566542 -2.169884 4.033191 6.050229 0.0434774 8.273292 3.9132156 3.8320074 0.08658927 1.5717219 -4.97221 6.808698 6.6241975 -7.379529 -2.1501698 -3.8131235 12.067892 -5.709641 -2.4245758 4.850034 11.313642 -1.8777831 5.6765833 5.311314 -2.4861727 -0.4700295 -5.013511 -5.455146 -6.5024543 -0.11893249 1.540622 -1.8769826 -2.4706063 3.9069788 -4.6296024 2.6221607 -0.20426092 1.7109816 -3.0661316 4.2221775 0.821714 2.987811 -4.917248 0.15422416 -3.6896071 -1.5567889 -6.8934755 8.113235 9.949566 11.828105 3.2598135 -5.486018 2.337115 2.9557683 -1.8651727 -2.2573628 0.7855622 -4.8602843 10.814767 -3.2481441 -2.8262916 -9.966891 -2.321254 2.798953 3.4301624 2.9815264 1.4643022 -1.2355949 -12.849638 -0.51618385 -5.6991363 -8.609201 -7.4230947 -3.0208216 6.0226846 0.878984 -1.6257294 -9.658689 0.8662635 4.743857 -5.4429283 -3.8951042 -6.1606226 -4.6050196 9.694369 -5.874962 7.093321 2.3847218 2.9923027 11.295844 3.0065503 -3.0718458 -5.950747 -1.7866005 14.750951 -8.743595 9.620777 8.808417 -0.30204976 2.6785448 7.676629 3.2742727 -13.220458 2.646144 10.501148 6.6444035 -6.0491333 -8.107815 4.724548 10.964163 -3.5636013 -1.6802764 -0.7681689 5.477958 12.319143 -11.938606 -5.0880814 2.1588662 -10.630586 2.098823 12.144147 -8.6952 -17.149763 3.1417692 -0.27413416 -2.6769452 4.3690023 0.6347377 2.2916892 -12.164831 -0.8769714 -1.2633162 -6.2090883 -4.100451 6.152394 -5.3727236 14.008622 5.0292387 -6.9383698 -6.763812 -0.26187426 -2.8817897 8.942737 -0.9195642 4.4957967 -5.348159 4.3936334 1.3087082 -6.985103 1.2561367 10.987833 -1.2506894 -8.841543 -2.256032 6.2613535 0.8013003 -14.335254 6.7444324 -3.9691164 1.0981867 14.539133 -4.031069 -0.5947434 -4.097777 -7.3535876 -5.357079 6.5483937 -0.8488997 -0.5604642 -2.851034 2.3540642 -14.013827 2.2406244 6.26775 -0.7260225 5.29986 4.673566 -3.8275378 11.761293 6.3907814 -1.687225 13.090721 2.429054 2.2955203 9.75116 2.4925787 -4.5206857 4.82095 0.035792038 -4.074263 6.116977 -12.633979 -13.485783 -5.51117 -9.651898 1.1944678 10.816654 -3.0389643 3.0257654 -3.8724391 0.8208211 15.380129 2.8928862 -7.863993 -2.430409 1.5540123 -3.1756415 0.43230212 2.5270762 -4.2489557 0.17941076 -6.757157 -8.029778 1.1794686 -3.6493778 -5.770823 7.766071 2.6863558 -8.359538 1.7742729 4.892559 9.711766 7.3064075 -2.5534527 -7.8293357 2.2392027 7.799222 -4.2558866 2.4767184 -11.528009 -3.9323199 -4.520384 -10.149483 6.1445694 -11.506417 -1.9003304 -1.929776 1.7495749 1.8970277 4.093864 3.9292145 -1.7479727 1.8661228 16.387215 15.013311 -8.696452 4.31243 10.006761 -0.2597043 -0.6031531 -13.274306 -9.76234 -3.7677145 10.951781 4.915292 -5.4416833 3.5373254 -0.8508615 7.28155 -1.4243879 5.3715167 2.2586656 10.860168 -3.1479409 0.41381264 -8.757019 3.7627144 0.2857321 2.075997 8.930613	BMS 195614 is a carboxamide resulting from the formal condensation of the carboxy group of 5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxylic acid with the amino group of p-aminobenzoic acid. It is a neutral retinoic acid receptor (RAR) alpha-selective antagonist (Ki = 2.5 nM). It displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. It antagonizes agonist-induced coactivator (CoA) recruitment. It has a role as a retinoic acid receptor alpha antagonist. It is a member of quinolines, a member of benzoic acids and a secondary carboxamide.
25195431	5.732471 8.679762 -4.0203714 -5.9794817 0.58987737 -18.550152 -15.156382 12.250034 -8.05977 13.412088 27.896172 -21.617958 0.74802935 19.777475 14.726971 -17.090502 10.12232 3.59089 -25.806406 8.717755 -13.149542 -12.815681 -4.044825 -12.806978 -1.4372576 -0.12975144 4.5004168 19.088099 -16.246874 -15.954847 -6.8731647 -6.2292247 -2.4295135 13.308268 7.880187 14.05557 0.57347506 10.158333 -2.178052 -0.09251839 -2.8961122 -2.3005195 11.214672 -5.564411 -7.1444697 6.5722857 14.639593 -8.1553335 -6.291391 3.0254889 13.540054 3.5244007 12.081285 14.167482 -9.424737 4.6447453 -14.323226 -2.0757785 -4.6506824 -7.9027147 9.139482 -2.744213 -8.264955 3.8029366 -6.959597 1.7274091 5.031992 4.4579196 -0.27041346 -3.2426345 11.109442 -11.190739 -6.759706 -3.2442524 -5.7259264 -9.361944 -11.5136175 20.069109 20.86065 23.304502 8.1386 -6.956847 -5.399832 14.186295 -2.2080665 -0.87417877 -13.288233 -0.2899507 19.07316 -3.3829014 2.7543569 -4.11477 -3.0063138 0.049292244 0.14093898 9.008816 9.710496 -1.94755 -14.553693 9.617922 -8.656539 -8.474166 -15.133947 6.7962484 -2.3216965 8.095295 -2.466476 -10.532739 6.9387865 7.7902713 -20.238537 4.1058993 -9.533513 -15.540857 10.362387 0.7415664 0.5038628 4.477865 0.6065241 30.525599 19.655882 -5.623589 -5.388513 -5.461457 18.523844 -20.701918 19.686954 6.0950947 2.1873736 13.261456 12.560543 -7.756273 -11.488576 5.211541 14.852252 1.5841885 6.908402 -8.026143 13.556333 17.702011 -13.095532 1.3136215 4.8652363 2.2905192 23.527712 -13.678513 -17.381113 13.728642 -5.930246 -5.4989657 11.151583 -15.218413 -13.938852 -1.622293 1.8699191 -4.7643375 2.244106 3.700419 12.053776 -5.1316395 -2.988378 6.1372166 -11.113954 -1.4645807 13.227006 -4.576729 15.653626 11.785196 -12.273668 -3.655939 9.2051115 11.692906 8.015551 1.6991287 -1.0024292 3.5642157 16.378838 9.83394 -9.573956 -1.0327625 9.846385 9.629642 -16.476614 -8.6642475 5.224127 4.921732 -17.784288 10.733696 -0.95611566 2.8949451 20.134626 11.76929 4.875876 1.2104391 -1.7955731 -4.135139 14.762441 -1.3500752 2.214473 -1.0255544 2.5969775 -18.601656 7.762273 10.528591 0.40974015 5.437284 5.0316043 -9.280443 15.14856 6.582796 -10.21543 14.675814 4.4585185 -0.53523594 14.344876 -6.024458 1.0566521 -5.461565 -3.839602 -4.227847 1.7374291 -6.3065434 -19.856308 -3.0322618 -11.515239 -6.0029836 5.5361476 -2.003922 10.691966 1.1476442 6.7079077 23.142912 5.3503346 -3.6900907 -0.8954089 -4.3893065 2.13483 -3.2144752 -7.1594753 -13.356258 -1.2626768 -12.380375 -10.479715 0.61657846 -7.2212486 6.1657786 16.047318 2.7804105 -11.166549 5.3665967 6.843812 15.757991 11.442772 -3.6661713 -11.579284 -5.759727 8.726272 -2.462801 -2.8804655 -19.369577 6.943175 -12.45384 -8.004588 6.7490983 -9.825296 -1.8754275 6.730607 6.0054703 7.9340296 7.3983197 5.9179626 -9.939125 3.2600276 29.212755 15.883558 1.5388391 5.463259 14.562702 6.4500875 -8.860882 -21.593027 -4.6705966 -11.481662 12.3457985 19.797113 -6.081562 8.662034 0.97435963 19.082382 9.535088 19.403706 2.0682554 17.351526 -2.9300072 2.7302191 -8.860237 -0.89642644 5.999262 15.168213 9.870151	NIR-1 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-1(2-).
7249	0.84549826 2.1289418 -1.9570987 -2.3834953 0.06012848 -1.6073263 -2.4499867 1.943176 -0.6692531 0.948788 3.5538282 -4.0412674 1.3894316 6.1568947 2.1565907 -1.0894675 2.4630773 -0.8086032 -5.015452 1.7809204 -0.69633913 -2.2603202 0.4417997 -1.8791564 1.0930592 -0.12941569 -0.14513789 3.409505 -1.0527614 -2.4213533 0.2995367 0.076671064 1.4263557 2.5332572 -0.19120851 2.8020284 0.5505322 1.4361732 -0.5953883 -0.6037842 -0.019017681 1.9099194 2.038618 -3.7609787 -0.45922473 -0.33835113 3.6758695 -1.243318 1.2873973 2.9503026 2.1457353 -0.90927637 0.37030447 1.7547623 -1.072815 -0.053584255 -1.7016606 -3.1080275 -1.2137195 0.31250072 -1.3103393 -0.18237044 -0.2545525 -0.60416913 -1.5490057 -0.08891462 -0.67011595 1.6204906 -0.8551014 0.87602335 1.3052504 0.99905974 -0.5075059 -0.8990625 -0.7297584 -1.2743824 -2.6017647 2.255653 4.053769 2.659223 1.2434298 -1.2096701 0.94952536 0.26464492 -0.8277317 -0.47230682 0.602023 -1.1891545 2.884299 -2.3261611 -1.2590648 -1.5778137 -0.12585187 0.31328887 0.6006657 1.4609009 0.621074 1.6200387 -2.6788044 0.39731765 -1.4832324 -4.3501654 -2.9682734 -0.30333182 2.480284 0.41028023 -0.34218925 -3.2451982 1.4385693 -0.07298736 -1.8749037 -0.7486198 -0.99657464 -1.6086044 2.9532075 -1.882809 2.7320857 -0.049753644 -0.28103212 2.2905543 0.93004805 0.61614746 -1.8334394 -1.9099187 2.9716222 -3.6193423 1.8758012 1.3224889 -0.12138521 1.2669818 1.7530136 0.92741454 -3.7016258 -0.6720727 2.8540134 1.7240664 0.36617675 -0.27201504 2.3073275 3.9080508 -1.1881199 -0.86505365 -2.4301832 1.1555353 4.8188543 -3.8637722 -0.83525985 1.1957972 -2.8313098 0.7240002 2.696512 -1.5712751 -6.468138 0.97252667 -1.0757924 0.26673022 1.5287443 1.0101289 -0.7066529 -3.8148632 -0.48122022 -0.64944655 -2.2701166 -1.1922545 2.6272042 -1.1136979 3.2777493 2.846407 -0.8885269 -1.2481018 -0.28821734 0.31065837 3.1551776 -0.5728675 0.6816828 -1.723886 2.6311643 1.7930123 -1.2493725 0.99796075 3.013947 0.27845317 -2.6102204 -0.61966926 1.2762942 -0.027754962 -3.2063565 1.0765898 -1.198989 1.2375712 2.3421934 -0.25709775 -0.66155124 -1.0604073 -2.7344875 -1.2405195 -0.11866951 -1.7398021 -0.40716192 -0.61997426 0.47709566 -3.3233795 0.5880407 0.98727226 -0.36802036 0.054397598 -0.5370225 -1.7144154 2.9651845 1.6038792 -0.7064305 3.1569054 0.24768448 1.1410048 1.0885477 -0.0189569 -0.63402826 2.5982463 -0.0047425106 -2.199645 0.50550765 -3.1324213 -3.5343764 -0.9141192 -3.1339295 -0.43447033 3.365141 -0.99523056 -0.18685319 -2.6645641 2.2839162 5.2269335 0.41969848 -1.7356381 -2.0320373 -0.24366465 -1.7397296 0.9582857 0.6827787 -0.8934435 0.7857373 -2.0285816 -1.3088133 0.15594877 -0.77934253 -1.7172265 1.1949478 0.4159271 -1.9191693 1.3361672 -0.58882916 3.3380136 1.349583 -0.41223598 -1.2893156 -0.18942375 0.78798604 -0.90011096 0.05356086 -3.1457217 -0.12391396 -0.5896619 -2.6216512 2.1585383 -4.010717 0.03931052 -0.3897066 -0.4016891 -1.3794323 2.1064413 0.8433242 -0.66603315 -0.046611954 2.8618114 2.9068594 -3.1929684 2.0519223 2.9093494 0.80441296 -0.26638418 -3.0634518 -3.02339 -1.979301 3.1435778 1.5133556 -1.9663595 1.3234608 0.64171076 2.8239663 0.68413234 0.051622108 0.5407159 2.8273377 -2.2753732 -0.38120708 -3.0238783 0.5447349 0.05681643 -0.69167733 1.2991124	3,4-xylenol is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. It derives from a hydride of an o-xylene.
52922146	7.3950453 13.577335 4.6811 -10.975351 4.0912766 -11.104517 -8.210804 7.024276 -12.17246 10.175363 20.384075 -12.738936 6.4484873 2.2091804 0.71976584 -8.665701 2.825016 11.022139 -23.261946 2.6401343 -6.086293 -6.9113383 0.23368336 -17.764383 -10.655792 11.440965 0.24225172 20.895914 -11.011209 -13.873984 0.016595151 -10.964512 -6.4051843 8.966135 20.440567 13.089073 -4.104984 24.801296 -1.2648485 10.946461 -2.505035 -15.03624 -5.089463 -7.2660785 -19.770515 3.9208012 1.4194553 3.1793911 -3.0096192 6.8974433 17.885723 6.246393 14.292366 8.192863 10.678074 -13.706826 0.21697134 -1.5333064 -2.858878 -8.984977 -0.43315718 -19.533255 2.5282648 23.225069 7.064031 3.8850553 3.027009 -3.6946404 11.419593 -11.296599 2.7404172 -0.7673435 -11.15522 8.768047 -2.249727 5.7463603 -9.754299 13.926166 6.0793986 7.0971417 -9.544159 -0.64420253 1.4728045 15.116978 2.903721 -0.8913363 5.721446 5.631744 23.301495 -12.99361 1.8519192 8.190927 14.706589 -4.5842476 -4.873537 0.16413143 6.8010807 -0.33187288 9.871619 10.591923 10.46137 6.524267 -8.395965 -1.7311513 -19.918728 8.160069 1.982686 -3.7124522 8.957006 19.447859 -11.401347 3.4000227 -20.907724 -5.5592575 4.1522827 8.133349 -9.664737 9.723856 12.140659 15.207799 26.115086 1.8372262 -5.7665257 0.57172024 12.88577 -38.39443 20.723183 26.75092 -1.8161011 20.15628 20.25212 -13.996012 -10.130344 8.479476 16.199087 -2.9802396 8.678195 3.467822 25.768326 6.377431 -9.650559 1.6701319 1.8227512 7.973778 22.29095 -29.256247 -5.006531 22.886576 -17.002346 0.7514888 4.5952435 -0.24191466 -20.353165 3.481063 -7.9505854 7.5979624 5.98724 20.726982 30.53875 -5.245718 -20.296997 10.103752 -9.843523 -12.857321 18.132057 -0.72733146 9.1536665 20.23434 -10.344785 14.0074 10.134864 19.143663 -0.9155863 5.6637006 -2.7623744 0.65079033 29.602226 8.078686 -16.38274 -17.837719 1.9331065 5.1747165 -9.969458 -3.235325 14.056784 6.5129204 -7.5792046 1.5850437 7.5861006 13.409985 6.995566 26.206688 -0.33437684 -3.471782 1.9099674 4.127873 7.241518 11.143396 7.8125734 4.777099 -10.075325 -0.6571798 5.9025545 3.9571784 8.206134 -7.8256636 1.6338518 -4.0099993 4.537104 2.2175016 -9.788736 -0.0979082 9.317794 -16.418531 0.24659342 -1.6669049 -4.0365043 -4.8591022 18.70559 -6.142477 -7.4501386 15.121274 -12.159951 7.195677 -32.178135 3.7052996 -13.421606 -1.5422043 -7.991561 9.944459 9.0255165 6.997001 -6.5966787 -12.840919 6.210994 1.7817385 23.128122 -3.896676 -13.918553 -5.281715 -2.3145008 -1.5344847 6.2875967 -6.9368386 4.923546 6.201631 -0.14589211 -0.49110496 -5.4276104 18.141895 11.68688 3.540464 -0.0114278495 1.2406754 5.703454 -6.1905274 13.801764 -11.021037 -13.584954 -9.934006 8.76833 -10.180128 -3.4987657 -10.611532 13.6979265 1.150441 5.8355412 -9.6749935 15.027671 -6.5090303 -10.101585 -3.7484858 5.438639 3.744541 3.8032784 24.38228 -4.324091 -6.675638 14.1835 -8.06752 -7.715311 2.1106195 -9.444205 0.4307037 15.538194 10.76893 6.0610065 -9.1197195 11.007331 9.544726 15.103169 5.951327 12.222038 -4.3860135 11.601255 -10.042657 2.1672246 4.7432733 5.2635403 8.631901	1-lauroyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and arachidonoyl respectively. It is a dodecanoate ester and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine.
5372367	-3.1463351 5.275199 0.36044097 -2.5286083 -0.2549903 -9.815886 -7.2564063 -0.60687286 -1.9327016 4.124062 10.897194 -10.297699 1.0592414 12.993115 7.834267 0.29920462 5.597432 0.6735227 -13.524896 7.731468 -2.5811546 -4.161806 -0.027410328 -7.845716 -2.5431252 2.0023034 0.6877204 12.817245 -1.9281908 -2.5973978 3.4977703 -3.7130861 4.1364193 5.533441 4.8082013 3.5880132 1.0735675 4.1319427 0.65637445 -2.4463944 -2.2879372 1.8537688 -1.0851814 -6.8225255 3.5987053 -6.6014028 6.653509 -4.753207 2.9826486 6.634547 6.377597 -2.140706 5.0384793 2.7619734 1.0924411 1.2384152 -6.7050185 -0.97659117 -2.7554965 -3.096005 -3.8952427 -2.619856 -4.478039 6.1158743 1.4915421 -4.388171 2.0110655 1.46034 1.2872744 -0.46059388 2.493531 0.01670926 -1.5558672 1.9555571 -1.3604083 -4.0473504 -9.96932 13.3198595 8.058411 6.612159 1.3056098 -3.8498614 -0.12629965 -0.04359541 2.0794172 -1.9283041 -2.4920676 -4.5623336 12.697922 -4.794668 -1.4386525 -5.0691686 2.5083585 -1.0706055 1.893088 0.6930244 2.631197 2.2582002 -3.2366428 -0.662261 2.0963566 -7.6189003 -8.48536 -1.6768161 3.4184866 4.532432 0.018089697 -6.215288 4.7185054 1.8626999 -4.1452775 -1.0944955 -4.7184715 -4.1957064 8.933578 -4.3572116 -0.4638158 1.0124302 2.7583227 6.7059183 7.3812695 0.69831264 -3.7315521 -0.618932 9.731783 -12.765806 8.246183 6.5935917 -6.5444818 4.794455 2.178926 0.3154004 -9.390049 1.9197986 11.315632 6.3818135 -0.13440387 -3.1746507 6.245386 9.213477 -5.857755 0.14825428 -0.016169578 3.6139114 11.7274475 -10.777907 -3.3129098 3.1313698 -8.2831 3.1133208 7.4450455 -2.4667826 -15.462497 3.5432677 -2.1393464 4.37008 7.3490634 2.0535238 5.6570115 -8.477164 -7.7440324 1.2381512 -1.8358656 -3.5362644 9.908078 -1.2007989 11.5656185 7.79374 -4.875832 -3.1886063 0.91310966 4.1166344 6.37356 -2.140349 1.3471614 -1.672166 5.0434675 4.33142 -5.130048 2.1251178 2.3017337 -0.7506227 -9.300893 -4.710216 4.372279 -3.500399 -4.783421 0.47944665 0.7280934 1.7685984 2.854825 -0.57434523 1.9720502 1.2253652 -3.8346086 2.2069068 5.145457 -3.6418195 1.7725604 1.0146319 4.914455 -5.238881 3.8722456 5.001296 1.9241127 -1.6004713 -3.0014293 -3.3466444 4.849406 2.8252301 -2.1936789 5.18497 1.5585504 -5.5177827 3.1869502 1.1833721 -0.05507969 3.0158625 1.3372707 -4.2308598 4.568566 -7.0924983 -6.8972597 1.395333 -7.2223973 -2.9877667 3.7907023 -1.3301288 0.65393126 -2.7771385 6.1242332 9.577719 2.1887755 -2.9664886 -3.1121902 -0.6416194 -1.3453257 0.63372326 -4.076569 -3.6794465 -1.0850415 -6.240159 -3.4323637 -0.87503505 2.5224113 0.563658 1.0302703 -0.6329683 -3.0149875 2.584899 2.26359 7.89409 3.2682328 1.3197392 -1.4427449 -1.7463582 3.6113458 -7.679831 -2.4569645 -4.7232676 -2.3687081 -7.6128554 -4.605142 2.1734061 -6.986103 0.26462495 0.63431215 1.1653807 1.9325114 3.4614844 1.3218598 -4.773253 0.4214769 7.809735 9.273888 0.58649087 4.4708176 5.7837834 4.322007 -0.28655922 -11.820634 -3.946082 -7.283106 6.7761264 8.670204 -5.035027 2.9797158 -1.1976805 8.800195 2.413467 -0.351369 0.82516706 9.714476 -1.8208212 4.2054086 -5.752198 1.3380702 -2.9989405 3.5408378 6.97041	Dehydrodiconiferyl alcohol is a guaiacyl lignin obtained by cyclodimerisation of coniferol. It has a role as a plant metabolite and an anti-inflammatory agent. It is a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and a member of guaiacols. It derives from a coniferol.
86583377	5.161719 11.987404 4.1853194 -8.306779 1.3354365 -9.364112 -4.0444713 7.6111403 -3.875317 5.9014473 10.288698 -8.232907 0.80170083 -2.318523 -0.92465615 -4.7538233 0.4799991 6.366193 -15.067195 2.2667816 -8.175353 -6.1895 -1.847497 -13.872651 -6.889611 6.8005915 1.1141622 11.276462 -7.6809 -8.626698 0.8695317 -6.585386 -4.3584905 7.8012037 11.9949255 8.061323 -3.611187 16.308731 -3.4331534 5.8158584 -3.7877817 -7.4144053 -2.7441835 -5.9392724 -11.866049 1.8115276 -0.76666373 4.7621455 -1.9833703 7.5814624 11.522876 4.8258123 8.464741 6.2082872 7.6076074 -8.7091675 1.948381 0.112966 -2.5800304 -6.3176365 -0.15426783 -13.935933 4.1556067 15.765005 5.469549 0.40647173 3.4509492 -3.6760032 6.8210883 -1.7984939 0.73574257 1.2861696 -7.9099746 6.499498 -3.6632574 2.2323053 -5.531263 8.982105 3.6069071 4.145392 -8.087078 -2.526129 1.1462085 7.148817 2.0604835 -1.610969 7.3196282 7.164498 17.272545 -7.5281477 1.6402372 5.0177197 6.7886233 -2.3657215 -1.3828416 1.1044421 4.593052 -0.9197532 7.0401525 6.9745507 8.645461 5.5551 -7.7100286 -3.020857 -10.013521 2.9934688 0.36304632 1.260946 4.2464647 10.98273 -6.461822 1.5595702 -11.747415 -2.3230994 4.289272 1.1088815 -6.3909917 4.2896156 8.307869 9.596452 15.194966 3.790112 -10.053916 -0.69438136 6.7663507 -19.253546 11.680309 16.141811 -0.7579988 10.830785 13.099659 -6.0129404 -7.264735 6.93048 12.343263 -3.1950634 4.6150174 3.4441588 18.738592 2.306596 -7.8317947 -0.75284827 -0.8610404 6.7525373 16.742981 -20.288 -3.3333414 16.017084 -11.9313755 2.2572854 4.8650947 1.2539959 -12.383081 2.5652654 -4.4399357 5.2671337 8.916643 15.91955 19.741234 -3.0849986 -14.234981 3.1444566 -8.070041 -8.771014 10.8027525 -0.8270643 11.273349 9.431917 -9.166676 9.379182 6.8571005 12.499246 0.60289675 -0.9290743 -4.3887124 -0.9572896 19.467627 8.186628 -10.078102 -14.120986 -0.11676504 2.062126 -7.818052 1.5225699 8.321795 4.938078 -0.6053496 1.2573371 6.718418 8.939153 2.855406 17.397694 -2.0902026 -0.7711563 -0.29199347 2.442439 4.285654 6.7648144 2.8210068 1.8343542 -8.641598 -1.4481565 5.5345984 6.5929875 4.67163 -6.2646537 -0.15167299 -0.83741087 1.9687454 3.5853722 -3.5117776 -1.2517667 4.2855473 -9.511654 -2.2091246 -0.34586614 -5.9441085 -1.6870252 14.6788645 -4.8705926 -4.6916194 7.2487216 -5.461713 7.6356893 -22.379824 0.40293565 -7.2455707 2.2747085 -6.487733 7.4441504 2.4685447 5.2401323 -4.8622403 -7.2542315 2.9932225 -1.1432912 15.524671 -1.3154678 -8.131853 -2.9279134 0.28532562 -2.2761827 4.697372 -6.081183 8.779907 4.1882377 -0.42897746 -2.1511252 -2.8315861 10.589704 8.235198 0.8065187 0.046070173 1.4222139 2.2397866 -4.2095413 7.9886994 -11.373581 -7.6290526 -3.0458622 3.7300055 -7.2703576 0.5909883 -6.0461626 8.512344 -0.93013984 1.9784658 -6.030665 9.964497 -6.601948 -3.9977126 -1.7535223 1.1786216 -0.52780473 6.7595167 17.65531 -4.0092807 -9.301828 9.021879 -2.3529088 -3.562134 -1.066908 -5.5077314 -1.8304902 13.24252 2.5636187 1.9983289 -3.3325725 8.75016 5.5265684 10.449833 1.7740728 10.468242 -4.0920186 5.942087 -9.251204 1.3412896 1.0499449 5.3814406 7.6472383	1-oleoyl-sn-glycero-3-phosphoglycerol(1-) is a 1-acyl-sn-glycero-3-phosphoglycero(1-) in which the 1-acyl substituent is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-sn-glycero-3-phosphoglycerol.
5283833	6.72833 5.804547 -1.5998232 -4.08436 -4.380558 -7.9221416 -4.3096905 0.6273114 2.0464017 8.676813 5.7148695 -7.9140186 -2.6026828 9.507525 1.1945555 0.960687 10.870024 -3.4828107 -11.050076 6.8729987 -7.7452374 -9.546852 -8.306871 -3.073278 -10.000453 3.581838 2.9169688 15.998102 -0.9093781 -7.2830334 0.9231438 2.6573024 -1.2961581 8.13608 12.415767 -0.18067807 -2.5410051 5.933153 -5.371978 1.3555903 -7.1815367 1.2927729 9.762216 -0.42126507 -3.9686918 -2.4073799 3.0677316 -0.18859446 -1.9705048 7.5516124 5.7027655 -3.957995 6.5250463 -1.202387 4.4154754 5.984036 0.59413093 6.967806 -1.5254987 -1.1602728 7.206779 -9.106339 -1.5357128 12.477983 -5.101299 -3.0185018 3.3921378 5.7168 2.969203 -5.4129634 -5.222327 4.4383264 -7.4041286 0.7436371 3.6885984 -6.6598554 -4.613764 8.591485 3.6614363 4.0398145 -4.2948627 -2.4693537 -1.7287405 8.949919 2.948844 -8.831414 5.843488 -3.5793521 12.691862 -5.487402 5.05229 -1.4147754 -2.6613245 2.50497 -3.2292702 5.0779223 -0.7036111 0.8558681 -4.1757984 -2.5503078 2.2550614 -7.8537908 -10.440746 0.045230977 7.0164824 5.298785 -9.613581 -6.328503 -6.659755 9.442625 -9.65805 2.6276577 6.5303206 -0.546004 7.1945224 -7.4966836 -0.4721973 1.2542297 6.763206 8.694679 4.2959156 3.3755655 -5.515591 -2.2282863 6.660222 -11.867986 11.17977 5.621458 -7.1988764 8.208574 4.6747437 2.374637 -10.278175 3.179939 9.329909 1.1506962 6.808887 4.042267 10.516418 7.485798 -7.1885695 1.3525784 1.5179749 4.9941225 2.6305964 -5.1520762 -7.879161 7.4025946 -6.615588 1.2474147 -2.3127654 -2.066201 -7.972725 2.535218 4.6285768 -2.454351 8.216524 5.9075537 8.693151 -3.5792782 -10.623059 1.0154291 -7.148913 -5.01831 -11.87877 -3.5527616 11.828337 3.3151624 -6.649516 -2.7998383 -1.2945981 4.633134 2.0488737 2.355979 -3.7038534 -3.0374372 2.746727 11.285163 -3.603863 0.9780096 -2.1810794 5.768972 -7.5836744 1.506254 6.198691 1.1798967 -0.71710134 -2.5355854 4.3130183 5.164018 8.675854 8.358193 4.8649945 -7.3106394 2.4707003 3.9646401 6.667515 2.1448648 3.627437 4.2507215 3.6796677 2.3497024 6.4753237 8.3318615 5.158331 4.3810363 3.4801624 -0.31364536 2.549726 7.0129113 1.097187 -1.4639819 -6.845731 -6.79656 1.853597 3.6898787 0.36267927 -4.609899 -0.10688892 -1.014992 3.7864835 -6.422993 -4.308894 2.519065 -0.4921756 -7.57675 -6.401316 2.1729157 -1.2627605 7.1552973 0.6073853 -1.6048309 2.7109573 0.5247649 1.7917248 3.780637 6.2549887 1.3697287 -1.5088102 -8.03907 -6.7370334 -1.4471087 -4.063828 2.7296371 -4.3507433 -1.2036823 -1.6969877 3.9354115 -3.224632 -6.2771645 4.882039 0.67123026 -3.8292544 4.4480457 0.6108841 8.759794 6.629445 -5.034074 -1.2980082 3.3041089 -5.929715 0.52539265 -4.0453014 0.74401134 -4.227416 -3.1390092 2.482839 -3.7914188 6.335495 -1.9347818 -3.1445224 -2.0594952 -2.6262076 4.970323 9.999082 0.73858243 -1.9613967 -3.9297066 -2.500124 -6.908856 -8.196229 -3.486578 2.9316623 0.014673069 1.2579129 -9.181641 -12.404449 -3.2874107 11.012949 3.758424 3.132102 -3.417963 14.598733 -0.88228583 -4.4363103 -13.407044 1.982057 -2.9680436 3.873658 5.8279214	Allodeoxycholic acid is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing two alpha-hydroxy substituents at position 3 and 12. It has a role as a marine metabolite, a rat metabolite and a xenobiotic metabolite. It is an allo-bile acid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a C24-steroid. It is a conjugate acid of an allodeoxycholate.
1058	2.050369 5.502022 0.30564165 0.41347086 0.811944 -4.9188943 2.2631462 3.7962132 2.1418233 2.1486979 3.5333138 -1.6768298 -1.4675412 2.566428 0.1793271 -1.2982407 1.0090516 0.13224581 -5.3973017 3.9753706 -3.9404707 -4.0660777 -4.931591 -0.22306629 -3.822506 0.8145927 -0.841129 1.9275936 -1.2421255 -1.0858043 -1.3778812 0.84104973 1.3294176 1.6904116 3.9387243 1.4842017 1.4946448 2.407055 -0.9545547 -0.9194999 -3.032358 1.6728582 -1.8866137 -2.4371686 -3.7772577 1.8661331 2.5302563 -1.06203 -1.0108774 -1.3628856 4.9843726 -1.3220007 2.159832 1.9099854 4.248329 -1.0435907 -0.86775273 -0.6277073 -3.6384687 -2.6893299 1.7580775 -1.9661705 2.7585027 3.9114428 -0.060895715 1.224576 0.26746264 -0.09459798 2.3363247 0.02159638 0.70505077 2.3215172 -5.4750986 1.8251295 0.7911828 0.22226253 -4.050214 1.5437683 0.36758757 0.30994496 0.2178075 -2.4480076 -1.1745812 -1.1332523 -1.8000814 -0.3446246 4.1933165 1.4471158 2.8261333 -0.750065 -1.0793236 -0.66790545 1.41148 -0.72064793 -2.600629 0.82335854 5.277392 -1.2352358 3.1367154 -0.010636203 4.0682516 2.5630128 -3.603808 -1.2816204 -1.6224234 -1.7013547 0.32730126 -0.06654006 3.0505135 3.6117015 -4.049894 -1.6885089 -0.42778274 0.5498075 3.618545 0.4360445 -0.78499967 -2.0812027 1.8589703 0.8128777 3.6012092 0.36122537 -7.8630877 0.9597199 0.81727815 -2.8776586 4.1808596 3.476785 -0.3182794 3.5647545 1.5238967 1.7159059 -3.6369827 2.6699061 5.4561744 -0.11490336 5.5047593 -0.16786145 4.886468 2.2435625 0.6623423 0.27015346 -0.83900124 2.3332715 4.8521748 -3.987814 -0.4422038 5.705269 -3.3481557 1.5264562 3.8820121 1.0526533 -5.983543 -0.9635129 -0.15042801 2.697111 4.3965054 4.4360476 3.617325 -1.3108612 -1.166999 1.3761586 -5.417869 -0.21889648 1.0664505 -2.6915483 5.2922564 0.23333901 -3.555467 -1.0384743 2.9163837 3.9253669 2.7931354 -1.5769631 -1.4716898 -1.4257909 5.783804 1.6591153 3.516667 0.6664259 -2.0534208 -0.07162831 -2.059554 -0.84046954 1.5173205 0.07434007 1.8511728 -1.248006 0.66175085 -1.3683889 1.7860155 4.123906 2.4209652 -1.1058292 -1.890339 2.1119936 2.8550081 -0.9511554 -3.5674098 -0.7053082 -4.105499 -1.9542922 4.1627717 3.3683228 2.5186713 1.8635362 -0.4345897 1.1802503 3.2723255 4.338885 0.7034086 0.15394013 -1.2518808 0.3082506 -0.85139966 -0.03032063 -0.81205976 2.588402 4.9523 0.28528854 -3.1540966 -1.6803488 -0.5332107 2.58716 -0.6898774 -3.5414543 -1.1579274 0.47507307 -0.8463698 -1.0743043 -0.21684292 2.485899 -0.8491224 1.2178284 -1.4749583 -1.7101188 2.6201162 -2.6894274 -1.2020805 -1.4486005 0.87641877 0.4628738 -0.27395615 -1.4281647 3.7358165 -0.8004904 -1.7155256 -0.51305866 1.6105316 -0.9788977 1.1719267 0.1722416 0.58793324 0.79186517 0.71565163 1.6328665 -0.79762536 -3.3842895 -0.6286651 1.1087167 -0.5592828 -0.6106949 0.11152909 -0.6686189 2.244336 -1.5251476 1.539799 -1.1828896 0.31886846 -1.9989415 0.16984159 2.341848 2.9584012 -4.0958695 3.6449895 3.1329365 -0.4235467 -4.9542212 -0.3704082 1.1539469 2.9016607 -3.026166 -3.490645 -0.660424 1.5046135 -3.766301 1.3016721 -1.5407885 0.26915604 -0.6681596 1.5270448 -2.4367893 1.0049826 -1.9667296 0.16284218 -1.4084594 -2.8615053 2.490095 2.8370402 2.365669	Diphosphate(1-) is a monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid. It is a diphosphate ion and a monovalent inorganic anion. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-).
9679	-0.9318495 3.144334 -1.72098 -1.2672398 1.6621461 -4.7361913 -3.2716155 2.3912294 0.34987456 1.2189008 0.73373747 -3.882521 1.0453345 1.0995681 0.7790337 -1.0993726 0.6491958 -0.18334478 -6.674321 1.6247541 -1.4535327 -1.4058149 -2.4402008 -1.5639695 -0.7437129 -0.69299364 -1.2793171 1.491619 -0.8192631 -2.972709 0.27627572 -0.018206093 1.4725775 1.9768567 2.4468572 1.0906576 -0.7659755 1.6936755 2.3341355 0.30373007 -1.473263 0.5622745 -1.541898 -1.7981198 -2.8326638 -0.600415 0.4187172 0.3909475 -0.07187775 1.3018856 1.8253999 -0.70221674 1.0466777 1.8376082 -0.0812144 -1.6037577 0.1323171 -2.8476624 -2.3885722 -2.3862088 -1.1487641 0.30333114 1.0261365 0.23761454 -3.182178 1.5746095 0.024003476 1.8509463 -1.5533031 2.457359 1.4972413 1.0600166 -3.380406 -1.8497837 -1.4674108 0.39650476 -2.365824 0.75120497 2.0986402 4.8155518 0.12169279 -1.1351384 -0.47240233 3.445412 -0.3806598 0.4144049 1.8281314 0.32309577 0.62061274 -1.4380772 -2.6872802 -0.290983 -0.8238992 0.20036939 -1.4455067 0.13338582 -0.2922873 -1.1868623 -1.9559988 -0.7881252 0.60587794 -1.1102506 -2.926934 -0.35420185 1.7014265 -1.3360237 3.155801 -1.2663368 -0.2921342 1.1085664 -0.43646392 -1.3966581 -1.4687423 -1.0099024 4.610952 -1.6512878 3.3585281 1.1833072 2.7667375 2.662654 1.6499072 -1.4110887 -4.0577474 0.5127738 1.975914 -1.7859838 5.14481 1.3422418 0.58896947 1.8432508 3.7882724 0.14731938 -3.4414496 3.0178359 5.13494 1.0316424 0.023099005 -1.3989115 4.3170614 4.378574 1.1260064 -2.4298272 0.67928827 2.652407 3.606185 -1.8539362 -1.2285796 3.3033266 -5.0011597 0.3281939 2.9635222 1.175848 -5.8405213 -0.78702754 -0.43253338 -0.83997536 4.41802 0.7783352 1.4837922 -3.016305 -0.8999531 -0.08446516 -2.5076818 -1.7880914 2.2388985 -4.7537956 4.9392495 1.9812753 -0.34703225 -1.3056741 -1.977164 -0.80382794 3.8261313 -1.4712493 2.292624 -1.0037833 0.7503278 0.558203 0.8816145 -0.5488025 1.6784029 -2.010745 0.037540562 -2.2563398 3.8807504 -1.6274822 -2.4561803 0.650492 0.5697432 -0.3434507 7.015161 0.9360254 -0.48922434 -0.30016276 -3.6175137 0.5905412 0.7324201 -1.7270806 -0.11283147 -1.6981978 0.745702 -4.0766563 1.9432986 1.6886344 -0.19711572 0.8047163 1.7997336 -0.9103046 3.6330624 2.8729255 -0.05776225 4.0393696 1.4719082 2.0545404 3.2695875 2.1886709 0.28399152 2.5925589 -0.6033666 -0.4296047 0.7007479 -4.897766 -2.719658 0.5024772 -3.8418164 -0.96155536 0.47199205 -4.039425 0.14512533 -1.8508695 -1.1756196 2.5896919 -1.2349598 -0.73857147 -0.09766908 1.4292451 2.2065237 -1.1878146 1.6830363 -0.36103523 1.8676358 -1.9160935 -2.6123018 0.59828603 -0.03164208 -2.657172 1.3701833 0.3715146 0.5258879 0.3500527 2.770021 0.7420863 -0.28582025 1.3338206 -0.73878586 3.3559637 1.4736247 -5.0242615 0.9955705 -2.4585319 -0.8472897 -2.3152804 -1.5113882 0.83114403 -1.1590817 0.557298 0.58508587 2.9874692 0.27587318 0.46809596 -0.7765676 1.4329007 2.003229 2.5762331 2.704772 -2.3635776 2.397692 0.56539387 -1.6076854 -1.1913053 -0.57698345 -2.1345968 -0.66398543 0.35325056 0.5795568 -3.329807 0.87222975 -0.19501406 0.3334853 -3.812209 2.490357 -0.676673 0.9775841 -1.018485 -0.00037719682 -2.3537173 0.9327644 1.3109467 0.27407503 1.0536236	5-aminoimidazole-4-carboxamide is an aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4. It has a role as a mouse metabolite. It is an aminoimidazole and a monocarboxylic acid amide.
7955	0.15079845 5.130298 -2.6504192 -1.0868192 1.7759025 -2.3163927 -5.20207 2.0519695 0.61830825 3.285196 2.7961655 -5.628803 -0.058743037 4.145427 0.08523058 -2.137825 0.35680678 -1.0509101 -8.035829 0.9663078 -1.3976794 -1.2581218 -2.8307912 -1.1092097 -2.8400173 0.73634845 -2.292072 1.719826 0.4402087 -2.0151668 1.735767 2.1216173 1.5909023 5.162148 3.9253104 1.0884486 -1.1546487 1.1985418 3.4692671 -3.8582418 0.2998499 1.2678752 -2.7206562 -1.0584352 -3.3898253 -0.46836382 1.4381397 -1.0273832 1.4539603 1.8406277 0.8516288 -0.5961952 1.166433 1.705472 0.08370818 0.4262863 -0.02259828 -2.5614035 -3.0491676 -3.340226 -0.13152823 -0.30512932 2.1781602 1.1529949 -2.5561283 -1.944634 0.35863388 2.9228642 -2.6722546 3.766856 0.5509089 0.03412291 -5.566472 -2.2010546 -1.0957648 1.4929028 -1.7099792 3.2247508 3.2491941 3.460291 -0.8362957 -2.8294365 0.51711786 1.9421008 -1.3991129 0.93185866 0.23116013 0.9823313 1.8516128 -3.1485138 -2.7311704 -3.0310934 -0.09949668 -0.62475336 -0.7088504 0.6798878 -0.24428129 -1.1258148 -0.15572318 0.47068572 0.77450496 -1.8481522 -2.531369 0.5775236 1.4219103 -0.41358265 2.7118435 1.0369778 0.13533181 0.51140213 -3.6473215 -0.98668617 -2.8296118 -3.036958 7.144922 -1.8994348 2.8016818 1.5511628 2.879154 3.4810233 2.7555113 -2.1749709 -5.9198823 0.055428058 3.656327 -0.24386339 7.515488 1.5752119 -2.0137255 2.9100413 2.5483847 1.0105693 -4.223554 2.0566773 5.829255 -0.028134853 -0.15599129 0.6092707 3.948933 2.6666365 0.04906466 -3.033151 -0.82191503 3.567608 2.334467 -0.2597236 -2.9447014 4.410054 -6.58111 0.54992205 4.3684516 0.43482625 -6.164715 -0.4618987 -2.5756776 0.36342686 4.1729703 1.7129714 1.1262959 -4.7613792 1.295328 -2.399359 -4.0873303 -1.7590374 2.113017 -3.5030975 5.6008625 2.2091954 1.8615059 -0.38316733 -0.70458496 -3.4577808 4.2052307 -1.9016759 2.148064 -0.5334114 0.7201463 -1.2640779 2.5464993 0.12913717 -0.25178528 -2.3121426 1.6508569 -3.163907 5.040038 -0.17141797 0.12027413 0.30510592 2.3630981 -1.0896881 5.7321196 -0.7922742 -2.232332 -0.6957113 -2.2950864 0.45177364 -2.919974 -2.635609 0.53491473 -2.3715112 2.5212188 -3.205654 1.269405 1.3282083 0.7939155 2.079022 0.12463649 -1.6925713 5.2864046 0.20618793 -1.5035392 5.606237 3.256032 6.1479044 1.5311483 4.624983 2.2345536 4.238124 -2.6515336 -0.5605657 0.8692924 -11.564085 -2.08588 1.2645942 -4.6770372 -1.2124838 1.8687577 -6.5479107 1.3723531 -1.7088984 -1.7773538 3.608411 -0.7286767 -2.056408 -0.049170315 3.4914722 3.310834 -1.1366783 4.1041055 0.32489938 1.268341 -3.7675695 -1.1632735 0.7945877 -0.8125828 -0.97516453 1.6667005 0.01269269 2.140182 0.23851562 1.9274244 0.12157262 2.0697808 2.535061 0.18478058 2.5133305 1.2673843 -5.065741 1.3222175 -3.2571304 -0.814509 -0.9369405 -3.5297918 4.1156206 -0.6289318 0.27425152 -1.0236459 2.717194 1.0090836 2.9583857 -0.96190184 3.102476 1.6667403 0.31267902 5.458044 -3.0446322 4.2289762 -1.7005041 -0.25616086 -0.14234152 1.1521546 -2.9949868 2.208467 1.6321297 0.40117535 -2.4653893 1.602522 0.5355549 -1.3496217 -4.779493 0.6428578 -1.9873371 1.6800865 -1.7819775 -0.37899435 -3.220077 0.78167003 2.1632636 -3.3842409 -1.5096635	Melamine is a trimer of cyanamide, with a 1,3,5-triazine skeleton. It has a role as a xenobiotic metabolite. It derives from a cyanamide. It is a conjugate base of a melamine(1+).
6439889	2.7077549 5.5388107 1.5794973 -5.3103566 -1.3625096 -4.160944 -5.0957365 1.0469143 -7.537346 5.6558857 9.785641 -5.5967712 4.1278377 0.93495214 0.6897963 -3.2948577 4.286311 5.3978753 -9.380979 1.6306815 -0.5270319 -0.9333241 1.6770885 -8.428502 -3.9713194 3.8096707 0.8869554 9.694864 -4.4814286 -5.1359396 0.45808622 -4.8109465 -2.8352933 4.718265 10.105201 6.2122436 -1.8463913 9.232985 0.050299805 5.2937446 1.5735002 -7.4093165 -1.602705 -2.2622275 -7.1325865 1.2465546 -0.684336 1.6586955 -1.6178544 4.4202423 7.0416174 4.062612 6.337921 5.507044 2.2361596 -5.0610228 -0.48386842 -0.72361755 -0.02866055 -3.9133835 -0.6093169 -8.571638 -1.1517819 11.46308 3.300199 0.6443455 0.99636424 -0.5636584 4.907343 -6.426194 2.3800979 -1.5081271 -4.156175 2.6158996 -1.1581228 2.1331391 -3.1481476 7.74304 3.4673207 2.4997885 -4.372913 0.008298218 1.4276037 9.035342 2.3053048 -0.528033 -0.96061385 -0.21488382 9.939839 -7.2250185 1.8525971 4.1328826 7.41436 -1.5373564 -1.0079468 -0.7046031 0.5257484 0.714059 3.653164 3.4455714 3.5131762 1.0290444 -4.8700995 -1.3537316 -7.2582603 5.7754903 0.4695494 -1.0844848 3.9159644 7.3335605 -4.2349286 1.7611539 -9.855681 -3.5024002 -0.9265857 1.9431744 -5.104641 5.80574 5.532384 7.209491 12.064253 0.94997156 1.970756 0.37721565 7.2968073 -16.45304 7.656747 10.391857 -2.6401577 9.105564 9.39856 -6.8383346 -4.2242312 3.559817 6.8197474 -3.177204 3.1534436 1.5309207 10.4846525 4.0127788 -4.1486506 0.5149944 0.85702074 3.0632043 8.105314 -13.584897 -3.9312158 8.575101 -7.4580235 0.117846236 -0.4502813 -1.0804406 -8.6351795 2.8207703 -2.6743886 2.147915 1.1796011 7.8014975 13.284481 -3.105583 -10.584203 4.2858796 -2.122649 -5.103861 8.120335 0.7146044 3.173245 9.886887 -4.607527 5.73888 2.2773912 7.177121 -1.1484513 3.5466044 -0.4858079 1.3136958 10.716238 3.4768896 -7.463746 -6.3443127 1.0547948 2.2090378 -3.4208302 0.5699163 6.7083898 2.1408384 -4.055568 -0.34992406 4.0638366 6.5727224 0.82858586 9.800426 0.5439224 -1.8783928 1.9390806 3.4379303 5.426202 4.1727386 5.1943703 2.7014832 -1.8535818 1.5953643 2.5558066 1.0193717 2.5520146 -4.6455083 0.9276781 -2.085354 2.0114925 -0.487385 -4.437789 1.7212808 5.815226 -9.0405445 2.9456286 -3.0479343 -0.9603723 -4.8875737 6.2081547 -3.364997 -3.022506 8.126332 -5.4000235 3.9962249 -14.892444 4.34583 -5.734324 -0.84956354 -4.733722 4.3358674 4.4210386 1.982661 -2.225958 -5.345509 2.2320876 1.2392375 9.062009 -2.289581 -6.4215426 -3.9203908 -2.150093 -0.81332743 2.1835637 -1.9132286 -0.5357471 3.573015 -0.29389933 -0.1693487 -3.9443686 9.959785 6.7034225 0.026207428 -1.2022905 0.64621365 3.9203491 -3.9778554 7.5132813 -3.4839535 -7.0831923 -4.908766 3.2531898 -4.716949 -3.2949996 -3.287679 3.3601148 1.4096335 3.79631 -4.047663 7.1363783 -2.208908 -4.6243763 -3.14061 0.8688968 2.7718174 -1.4160446 10.435179 -1.3413483 0.35358545 7.402754 -4.2667136 -7.4409304 4.2460833 -4.3247285 1.1009375 6.9587383 6.614584 2.4613676 -4.448494 6.1015077 5.982341 5.5253 2.04564 5.4276443 -1.1070694 3.9001129 -2.465293 3.1830962 0.5272898 0.94313824 3.325646	Methyl gamma-linolenate is a fatty acid methyl ester obtained from the formal condensation of methanol and gamma-linolenic acid. It has a role as a bacterial metabolite, an apoptosis inducer, an antineoplastic agent and an antibacterial agent. It derives from a gamma-linolenic acid.
156228	-1.7831231 2.2896154 -1.8365866 -3.147061 -2.0235188 -3.2579627 -3.380252 0.4858831 -0.9634798 -0.5374851 5.7594385 -4.0404015 0.42884183 1.8447604 1.8860465 -0.5112903 4.69556 -0.9894985 -9.464244 4.5584083 -3.7750869 -6.49879 -0.7547734 -3.1378772 -0.84816736 0.2838283 -0.88164425 5.371413 -1.1623995 -6.472971 -1.5017514 -2.9303684 3.358542 6.5748625 1.1753341 4.603651 1.0759444 2.8377664 1.708407 -0.37274393 -4.575821 1.6197757 4.344799 -5.74436 -2.773412 -1.6015704 4.08514 -4.069351 -2.112415 3.3853817 5.3430195 -0.8384543 4.252222 3.3677206 1.7734545 5.4051313 -2.8601518 1.517428 -3.037013 -0.46807164 2.2302878 -0.18777175 0.18297294 6.031178 -3.8241246 1.4347377 3.9218647 2.652935 -0.9920256 1.190876 1.1362624 3.9943953 -4.216395 -1.6733733 -2.0491264 -0.68608063 -0.63444436 3.9146152 5.021205 6.7035294 -0.7291527 -3.1764653 -1.6832739 2.8936036 1.4316831 -2.678677 -2.0554016 -0.1700914 6.9301724 -0.43082628 -0.13961178 -3.8444626 -1.7355623 3.4626772 1.2783993 4.02444 0.28438276 0.78695315 -7.5021453 -0.4499024 2.1656754 -4.3376136 -4.374067 -1.8597332 1.263999 1.1397719 -2.0220728 -3.9288244 -1.0094318 5.2010617 -3.3647082 -1.8157974 -1.6699542 -2.3133187 2.576344 -2.2456102 1.8604746 1.1614348 0.00049647875 5.1810417 0.7766873 -3.3982692 -2.3702898 -1.7551425 4.985547 -4.170688 5.55542 3.7562683 -0.512902 2.214436 2.3803182 -1.3916645 -8.153788 3.8802931 7.184556 3.2932808 -1.1165781 -1.1853952 7.217273 4.034665 -0.80365956 -0.29711375 0.24120373 0.37058038 5.6149936 -9.301444 -6.6547365 3.9334452 -3.4271235 -0.6713231 2.1653728 -2.4422138 -5.3581715 0.6550911 2.565995 -0.3458485 5.138793 0.051756807 0.35640982 -4.1475663 -1.9926203 -1.0647552 -4.5064597 -0.585269 -0.49629146 -4.287392 11.302613 4.210783 -5.1907973 -1.896606 -0.7527454 0.8591652 4.2230244 -1.7712009 2.6367147 -3.8567412 3.2661035 1.3234419 -4.244806 -0.32844508 2.5002778 0.3633154 -5.0799227 0.5979326 3.9885414 2.2792325 -8.386878 4.5633483 -0.9877375 0.8188299 9.059174 1.484331 0.95330614 -3.2159886 -0.34997514 -1.9166561 4.8464293 -1.4023327 0.87264466 -2.6610782 1.3824797 -3.6010666 3.5265734 3.526095 -1.2820156 0.55702704 1.430437 -1.1543756 3.0686474 2.4523702 -1.9618062 5.4313607 0.9700313 -1.4303149 7.479197 -0.3415782 -3.879314 0.06932987 0.3148923 3.1725018 5.061659 -4.8195224 -6.284795 -0.8223487 -4.072507 0.24947771 2.8083363 -3.1987038 0.7251629 0.2586456 1.9563236 6.9703526 0.845075 -2.9962873 -0.8149047 1.575467 0.79089934 1.2706289 -2.4355738 -1.440312 1.2979931 -2.5686407 -2.971814 2.981206 -3.932528 -3.325723 3.6481147 1.4003422 -5.476157 -1.572394 2.6554787 3.5225005 2.95576 -0.79289323 -3.7622006 0.591246 3.97077 0.011320606 2.0295296 -4.608912 -1.9285449 -0.99088067 -3.4921246 3.3048775 -5.3326154 -2.2520294 0.186147 0.8431505 2.2360241 -0.7363292 1.106952 -2.117999 0.93867505 8.266967 6.7535715 -4.696975 0.043167505 6.4959064 -1.7095183 -0.7272183 -8.278037 -3.489856 -1.0598662 3.8217566 2.3244865 0.31858274 -0.28230882 -0.07130816 3.5734973 -0.7162088 4.8397217 -0.81874794 5.3043585 -2.564796 1.8472426 -3.6309192 1.5630453 0.4985396 1.411556 2.4824271	2-(3,5-dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1-carboxylic acid is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by methyl groups at positions 1 and 2 and a 3,5-dichlorophenylcarbamoyl group at position 2. It is an anilide, a dichlorobenzene, a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
6913121	-0.6893888 5.380262 -2.6694138 -2.536407 7.6661696 -7.5706587 -8.706823 3.9612758 -7.622252 3.383096 8.962376 -8.982357 1.9990649 16.132671 6.206291 -6.102004 0.7199041 2.3578162 -12.660407 4.1568775 -3.0196786 -3.1937726 -2.647363 -5.1719785 -0.7572353 2.8592963 -3.4683022 9.892005 -2.2589881 -10.226096 -2.2006638 -5.105502 3.2495804 0.7521912 1.8590231 6.156524 2.9884875 7.0851736 0.20750083 0.40016204 -3.4470994 -0.281426 2.042365 -3.0151062 -6.4601107 1.0616217 10.0088005 -5.508502 1.5523353 -3.8902116 6.87715 -2.5788603 6.480817 1.3419626 -2.3186195 -4.2536454 -5.5984893 -5.2571325 -5.5941973 -3.0423894 1.4771699 -0.9677173 -0.86582637 2.461339 -0.7105954 4.8635416 -3.9984794 -1.2843385 -3.9693153 -1.5865365 0.78465927 0.3956697 -1.640672 0.5987764 0.116582006 -0.3751694 -8.452978 8.213539 7.3975153 9.6484165 5.182275 -2.597835 1.1973864 3.6989863 -3.9254613 0.097972855 3.029479 -4.587382 9.846756 -2.1791542 -4.112407 -6.7197056 4.941902 -2.26955 -0.7930724 4.437748 -0.12868801 1.9253674 -7.2744193 2.9794884 -2.6281059 -4.486817 -4.054042 0.3861553 -2.586201 3.805529 2.9123726 -6.6913023 5.9111977 5.44151 -3.8713481 -2.4680076 -10.274783 -7.260043 9.130202 2.0477328 3.5924385 2.666666 1.665551 10.020911 6.7651815 -3.4418306 -4.773634 3.0561366 9.773658 -18.528805 8.992239 9.651356 1.5546016 5.439157 6.531654 -4.2632627 -8.921572 0.7984399 8.928236 6.893368 -0.9851365 -7.5989285 3.6958401 6.405322 -3.93199 5.08742 5.6287622 3.6726804 14.70994 -6.7228255 -2.5229352 4.9142127 -8.037175 0.2626798 12.254531 -8.436189 -18.86918 2.6486652 -5.0287504 0.15559883 -0.49795753 1.7236476 7.1664424 -8.238339 0.87849283 4.9758806 -6.55428 -5.4100313 9.143055 -1.5661347 10.082673 8.035407 -0.6689449 -0.94547206 3.4575794 4.0519743 7.4673967 2.1832974 4.757869 -1.1184548 9.882266 -1.4808893 -9.304418 -0.9716362 8.693385 0.65615255 -8.036372 -11.432671 6.283207 -1.199039 -14.541679 4.787514 -4.2419276 0.49691802 15.413253 1.7134538 -1.8400991 -3.0329025 -3.5662715 -2.100793 2.1879022 0.89672494 1.0524219 1.0748019 4.3311377 -11.914687 0.5938182 -0.965107 4.7409205 2.569933 1.7971406 -7.943017 9.066651 0.4082114 -2.1088417 8.859876 3.2306259 1.1638422 3.422711 2.542553 -0.34686506 4.395093 -0.014523596 -4.8623776 4.466096 -7.035265 -7.5273895 -6.718534 -8.573213 -1.852458 2.6695862 -5.938353 5.2800255 -2.3638353 6.680571 9.527316 5.1234922 -3.5729604 -0.028400056 -2.8685482 -2.3514702 -0.3533178 -3.5753198 -2.2751102 -1.554653 -9.188618 -5.915571 -0.31819996 -0.21209233 0.4858855 5.082236 1.0283669 -5.6873555 3.8918805 1.9059376 13.809646 7.5233526 -1.1052024 -3.1556087 -1.1178403 5.503267 -2.2277284 -4.376291 -13.4485855 2.3089244 -5.9308486 -9.268344 0.13558522 -3.3497157 0.68760955 -0.75172377 1.0844376 2.8941944 5.0164504 0.8767007 -3.7277756 5.1497803 13.026303 8.124409 -1.6445497 3.4541457 9.10899 -0.1824773 -5.2002997 -8.520438 -6.2883015 -6.936792 8.566476 4.048813 -0.59666437 6.8278546 -0.8891683 4.536308 1.2622311 4.3104863 5.996051 7.574305 -4.115043 7.4855585 -5.3639865 -0.88386536 6.34978 3.7725737 4.376536	Yo-Pro-1(2+) is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a quinolinium ion.
6992044	0.36311585 0.88437426 1.1018424 -1.0488495 0.24428955 -2.556866 -1.0908606 0.33051845 -1.3082991 1.9176279 1.1805946 -1.5100453 0.32614845 0.23451677 0.024374306 -1.305427 0.71924424 -1.3495308 -2.2812726 1.2875371 -2.5822783 -1.8606824 -2.115323 -3.4831903 -0.67618126 2.5449197 0.9384601 3.1695173 -1.189512 -3.237458 -2.0551124 -2.289056 0.06743946 3.3907487 1.897504 0.6193783 -1.9991446 3.0164058 0.54392946 3.396526 -0.527661 -1.2194676 1.2251314 1.4234529 -2.3964257 0.029938526 0.6878401 -0.15425079 -0.61545384 0.7855702 1.9956119 -0.5328647 1.9695292 2.5450213 2.1908505 -0.51264846 1.414065 -0.34407133 -0.72031033 -0.714822 -0.483147 -2.1532707 0.59043604 2.910612 -0.9575621 -0.35892138 0.11719829 0.25748986 -0.23773584 -0.4810552 0.8852111 1.4259776 -2.2373462 -0.74848187 -1.5075516 -0.92177874 -1.5461127 -1.2364929 -0.5584536 -0.2651559 -1.4146422 -0.90349287 -1.0819942 1.434469 0.547015 -0.7116904 -1.4435035 1.5286732 -0.281315 0.15455747 -1.0089993 2.4891968 0.36209053 1.4962002 -0.9253778 -0.19359109 -0.012504399 -0.638927 0.5362436 0.31753787 0.3834279 0.7861124 0.0028845668 -0.113378905 -1.8810416 0.045709096 0.161258 -0.3662681 0.24295782 2.3680606 -0.965722 -0.34589615 -2.6333556 -0.10079807 -0.7859647 -0.91172695 1.0992923 -0.084555075 1.4212306 1.3277903 1.5062511 0.5834404 -0.3977734 -0.8136687 0.38792238 -1.8005581 2.6469605 1.1194528 -0.14276803 0.8680907 2.0176523 -0.5531282 -1.3910229 2.027173 0.20173296 0.39025575 0.00050439034 0.20570233 3.8192596 1.248427 -0.4570741 -0.100696586 0.14872786 2.9484444 3.15475 -1.8824673 -0.30791184 2.119635 -1.3989136 0.91238225 -0.5912992 0.54730374 -2.2121441 -0.06892261 -0.4427575 -0.7972852 0.4410325 1.5821676 2.8312695 -1.2336733 -4.520667 1.2328556 -0.59732056 -2.428024 0.82637906 -1.8264929 1.1427019 2.5992432 -2.2150717 1.434651 -0.21781757 0.89189774 -0.124139905 0.97683454 0.49043325 -1.0141481 2.96811 1.9474084 -0.8864852 -2.8840895 2.2245395 -0.349029 -0.6437166 0.63384867 1.672691 0.44602644 -2.3778915 -0.3515022 0.7435163 2.1447616 2.637868 2.355069 -0.13126643 -0.9335961 -2.1538403 0.60040367 0.15211034 0.92534107 1.3511947 -1.3164916 -2.207111 -1.0728134 0.8737387 2.5027902 -1.5934607 -0.76739174 0.88839555 0.673756 1.1978158 0.5468823 -1.4912455 0.08391102 0.34326202 -0.9073871 2.4227507 0.17423946 -2.7084844 -1.0050071 1.0894843 0.35274276 -0.2317918 1.162811 -1.4274398 1.6476582 -4.2225943 0.012511205 0.54827553 0.37295994 -1.7205634 0.30933303 0.5732731 0.87388015 -2.217093 -1.4313254 0.7681581 0.7791949 2.2694187 -0.68634963 0.36875424 0.5312408 1.6994336 0.8705576 0.7971574 -1.088202 0.67107296 -1.4559904 1.8932613 -0.108192354 -1.3146589 0.15625179 2.280002 0.03228058 -0.8466976 0.45335537 -0.058151294 -0.1539448 2.7379384 -2.1860788 -0.9135708 -1.3518891 2.0683346 -1.6990408 -1.6242801 -1.8418363 0.47576353 1.3498678 1.5247657 -0.50309217 3.0759587 -0.7197886 -0.9309453 -0.18203686 3.9479995 3.3434858 1.6128742 0.18489815 0.8400449 -0.8740067 -1.0291692 -1.946759 -1.3443143 -0.6190543 -1.1015017 -0.318828 2.0332625 0.5980236 0.7994782 -0.18437742 1.3961436 0.27456963 4.8583026 1.281412 1.3892468 -1.0642322 -0.04852082 -1.8537872 -0.26821223 0.64211833 2.3367972 0.28194803	3-(methylthio)propionate is a thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-(methylthio)propionic acid.
5283557	1.8062309 5.633315 1.5046461 -6.3497653 0.17788374 -5.4294305 -4.1237545 3.5758133 -5.861054 3.3388186 6.210579 -7.590997 0.5857024 -0.518628 -0.9506776 -2.650202 -0.8486044 3.55233 -10.817773 1.0644612 -4.7038465 -3.6050663 -0.5873957 -9.492206 -3.0343468 6.063079 0.8558104 7.0730114 -4.4056168 -4.749499 1.9628528 -4.3550262 -1.4263604 4.5731754 7.8088484 4.8589263 -4.192865 9.510509 -2.4779356 4.816038 -1.5075558 -7.4197507 -1.013868 -1.5775636 -7.8355336 0.7618314 -2.2181199 3.2074208 -1.4358566 5.86796 5.5066977 3.367829 4.3401732 3.5716634 2.8245199 -5.0603185 1.5706338 0.25850043 0.15108009 -4.561269 -1.8125775 -9.246044 2.4936237 10.554824 3.6517851 0.6831416 1.1545305 -0.24484949 1.186446 -2.7303085 0.68408656 -0.14803064 -4.0895095 3.312431 -2.248095 1.5110726 -1.4573903 5.706704 1.1608086 2.09883 -6.1461926 -0.6979088 1.2951547 6.5652437 1.9919896 -1.261847 2.7816002 1.8300278 10.523468 -4.5904927 1.9110937 2.8103347 3.6923118 -1.780352 0.7106188 0.9439618 -0.0068418533 1.0365598 2.3998237 5.3943505 5.467432 3.317252 -4.099544 -1.5273626 -5.0065374 3.134938 0.48214266 3.7767894 2.659647 5.413388 -4.2940726 2.1876678 -7.249092 -2.5220432 1.9491528 -1.1606535 -3.3313503 4.0752606 5.532409 8.234989 9.193208 3.1709573 -5.3322763 0.99639946 3.4710727 -11.6211605 6.178829 9.748495 -1.0677099 4.0850716 9.137024 -4.4409986 -3.0048716 2.7771885 6.619548 -3.2752771 2.5750332 1.6506989 11.224997 -0.5120051 -4.8146234 1.1159093 1.8813045 4.4659834 9.531367 -12.373083 -4.2850323 8.837092 -6.892548 0.82957596 2.315896 -0.76413244 -7.0077143 3.2065818 -3.6585715 2.9275045 4.083653 8.799255 11.11608 -1.2929469 -6.9188194 2.522403 -3.4589095 -6.1060114 6.490966 1.04872 5.8201504 6.255131 -2.2631862 5.459624 1.5906512 8.449368 -0.98918587 -0.18870951 -2.880796 0.11775865 12.0498085 4.6911626 -9.272653 -10.751892 -0.18671419 0.84465563 -5.5292115 0.48894563 6.618364 3.725846 -1.0262344 -0.92833054 5.4838085 6.8117394 2.5603204 10.2554 -1.8820871 -1.5623403 0.5278402 2.8031046 1.7700706 4.492283 4.3022256 0.5951995 -2.7647302 -0.27492583 3.01082 1.7386093 3.4955668 -5.2337017 -0.28439766 -1.5900218 1.5411167 -0.42417586 -1.7823625 -0.07475525 3.8040543 -6.3367734 -0.40673977 -0.0047144443 -3.674548 -1.0857489 6.8768997 -3.6327367 -2.9044652 4.263817 -2.9045591 4.4135413 -14.470412 2.0078764 -5.9124193 -0.17594865 -5.182599 6.716645 0.50412434 2.1464293 -3.178635 -3.3139997 1.8342737 -1.3484414 8.112097 -0.24545933 -4.8447976 -1.6021659 -1.6360182 -3.0885403 3.3810582 -2.6480532 4.12103 3.9218266 -0.7636092 -2.625113 -3.5818634 6.8701468 5.282945 0.3250065 -0.68305826 3.2506099 2.353579 -3.5823731 5.33684 -5.321408 -5.663638 -2.1078973 1.5126716 -4.5340834 -0.9306573 -3.1815417 5.082741 0.73925817 3.60063 -3.7383358 6.5823417 -2.833798 -3.6307878 -3.1102877 -1.1557372 0.5698931 2.0604222 10.035928 -1.9634719 -2.2026932 6.24277 -3.1995008 -4.2242804 0.047819704 -2.1750984 0.009438209 8.42603 2.858515 0.01720946 -0.26701665 5.9987288 5.131238 5.951119 1.4377583 5.589081 -2.369202 2.1004682 -6.091378 2.6365693 0.570745 2.6611989 3.123567	C17 sphingosine is a sphingoid that is the C17 analogue of sphingosine. It is an aminodiol and a sphingoid. It is a conjugate base of a C17 sphingosine(1+).
5311181	4.445599 9.033738 -1.8907906 -3.069215 -4.0957046 -7.4190226 -8.116915 0.3672176 -3.0654078 6.7576704 3.9998968 -3.9306717 0.9759776 6.6940556 0.55540234 -0.9054043 7.4147644 2.116215 -13.985327 6.66207 -3.7792814 -4.8334436 -5.3566613 -7.9637117 -7.7396955 4.2646303 2.4366655 12.877525 -3.0717103 -6.133182 0.9497572 -2.5881884 -1.1274987 8.685226 12.270814 1.4385802 -1.6223077 6.798316 -3.1138098 -0.3465037 -3.1769984 -1.6331865 2.9452524 -0.2661417 -6.395005 -1.9286346 1.6536423 0.6129981 -2.4372525 4.8864236 6.8631554 -0.5814107 5.7094684 3.3012576 1.8924155 0.15968482 1.4342477 2.7817297 -0.51435053 -4.9440823 0.5884719 -8.055841 -0.6787221 12.164641 0.07435736 -2.874854 2.9339616 1.6888702 2.1243296 -5.184201 2.2518792 6.5584455 -6.159865 0.40672132 -0.5634523 -0.94754344 -6.9166284 7.706547 4.00904 4.562304 -4.0248084 -1.1505227 0.49821988 9.729488 0.95725495 -5.367352 1.0878075 -1.157083 11.396808 -6.040321 1.4536854 -1.4761484 1.6326839 -0.08153684 -2.4756927 3.2373526 -1.6856213 -0.87252307 -1.2486584 0.22283158 4.7987585 -2.6371646 -6.2388144 -2.667902 1.6048181 4.3492584 -4.0838866 0.43385643 -1.8758785 7.200007 -5.2724485 -1.935691 -4.1698117 -3.639974 3.115462 -2.6747537 -4.154969 5.6965585 4.645764 6.9480786 6.4368334 1.2629963 -1.4413464 0.20743613 7.1114607 -11.772428 10.117099 8.1358185 -5.3415036 5.8013144 6.434984 -2.6218493 -6.4908767 1.5311806 8.3184805 -2.136001 2.1859925 2.312297 8.70697 4.1652923 -2.8522313 0.92847306 3.2459679 4.9428625 5.689993 -8.196332 -6.122481 7.651092 -6.955198 1.2814604 -0.24712878 -3.1005976 -8.180803 3.050369 0.9431249 -0.7809622 3.2635868 8.296988 8.635039 -2.5556562 -10.446638 3.094875 -2.1518946 -4.7045927 -1.106946 -2.0486517 8.853364 6.71709 -3.4562967 1.5595976 -2.1435447 7.718865 1.1589816 -0.71192986 -1.621854 -0.6585742 8.873793 5.909729 -5.6039886 -2.6889472 1.1244755 1.4337941 -7.229482 0.8346411 5.9304113 1.9606177 -4.009386 -2.0659604 3.6382995 5.612607 7.0954 8.4900255 0.8748447 -4.422646 1.3747944 4.1859775 5.202916 3.1990376 5.632012 1.7737895 3.1480677 0.77713716 4.0105968 2.7826898 4.5201917 -0.92876 -0.5823279 -3.6532347 2.9601195 -0.2924485 2.2783065 2.5174491 1.7660964 -4.97945 3.5240016 3.0912971 -0.9378058 -2.873535 3.7094302 -2.324672 0.84800124 0.0785075 -1.9183816 3.1514146 -8.848451 -0.05879865 -5.616013 0.93222094 -3.0907636 4.8568273 3.1384058 1.6778997 1.1880958 -1.7683527 2.4744577 0.20515515 5.2901206 0.43860576 -5.7330675 -6.274954 -1.8167274 -3.6497576 0.3214404 -2.1095083 1.3535366 1.1620679 -1.2417651 -1.7882333 -3.4670188 1.1144761 5.2293596 1.5046688 0.32042748 4.3270693 3.107523 -0.952182 8.030747 -4.316779 -5.141962 -1.6365707 0.23374431 -2.8551507 -4.025472 -3.467221 -1.0843263 0.047263697 6.5153418 -2.6580377 6.1307435 -2.8922725 -2.6677053 -1.2831662 -0.6941505 4.4783773 6.524604 4.762355 -1.0833844 0.0032654107 0.6515222 -4.9451704 -7.9587135 -0.1411027 -2.0374198 1.8044492 5.4872546 -1.1231651 -5.5309377 -2.709458 8.233063 4.5678816 3.584385 -0.5146191 10.1740055 -3.7751625 -0.6874678 -7.855306 1.3949172 0.24837224 4.242984 3.6783142	Iloprost is a carbobicyclic compound that is prostaglandin I2 in which the endocyclic oxygen is replaced by a methylene group and in which the (1E,3S)-3-hydroxyoct-1-en-1-yl side chain is replaced by a (3R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl group. A synthetic analogue of prostacyclin, it is used as the trometamol salt (generally by intravenous infusion) for the treatment of peripheral vascular disease and pulmonary hypertension. It has a role as a platelet aggregation inhibitor and a vasodilator agent. It is a monocarboxylic acid, a secondary alcohol and a carbobicyclic compound.
18596452	0.11287862 9.964892 -1.053019 -0.47970286 2.4608338 -13.131633 -3.2170186 6.5490346 7.327855 3.8364234 4.8526144 -11.016976 -4.217867 12.253042 2.3213184 -3.6438272 4.38801 -1.4844136 -18.470343 7.7645698 -7.0069304 -6.8733053 -11.24517 -2.897952 -7.861406 0.30873987 -1.7966557 5.540892 -0.12819593 -6.8740573 1.772762 1.8915324 3.6021745 5.344592 11.007019 0.8720387 1.3309467 5.1499147 2.0490038 -3.6576529 -5.26098 3.3770945 -2.6068184 -1.9856122 -7.5469933 1.40704 3.9499607 0.4052799 1.4541621 4.595652 8.045021 -2.661171 4.604049 4.7271824 6.025604 -2.0445404 -2.0819685 -2.2695386 -6.586678 -5.580054 2.4095418 -4.1282997 3.9215991 4.8409657 -5.225479 0.069412716 1.191031 3.8541317 0.41334733 1.1588554 0.5867274 1.3097827 -8.536412 1.8285843 -0.53895146 -0.19597073 -8.114874 8.108829 3.408451 4.5038443 -2.0751314 -5.816523 -0.5297623 4.6739073 -1.2990869 -0.19368932 7.716223 2.538259 6.5740075 -7.227328 -3.1673777 -2.8218963 2.7306583 -1.1427126 -3.2073264 0.7536316 5.5443616 -0.0026146583 0.5280274 -0.6889879 2.484077 0.4389446 -9.759902 1.0896403 3.6917045 -0.88794136 4.6799464 0.31428584 1.0609629 7.1706214 -5.9947042 -0.43602154 -1.712856 -3.3039737 11.466857 -4.1194916 -0.23836699 1.2316881 9.404753 6.3481407 8.144273 -1.524524 -14.399362 0.13075113 5.9478235 -8.568756 15.198001 6.781005 -3.4795792 8.151922 3.5610461 2.7595148 -9.961231 9.065027 17.570225 1.9947468 6.639505 -0.6876568 10.607538 10.384074 0.18020895 -1.9609264 2.8383868 5.830158 14.111648 -4.273413 -5.43618 13.408781 -10.588185 1.0728331 10.468164 -0.18892038 -15.321146 0.3338445 -3.706833 2.6185365 11.273975 8.075515 9.716994 -5.870507 -5.4269276 -0.7446331 -13.171863 -2.9277797 3.0259533 -8.440564 19.852139 4.768542 -4.9562383 -2.8785915 3.5435069 1.8337677 10.5497465 -4.171092 1.4938234 -1.6015613 6.878273 2.4672494 3.2038498 3.482855 -1.7956865 -0.7365957 -2.3343117 -3.9931016 7.5657673 -3.6109278 0.43940687 -2.0436914 0.32323352 -3.6024652 9.86672 1.1448414 1.1775683 -0.6112964 -2.4278586 4.577865 -1.6161162 -4.3653417 -2.0599403 -0.24652404 1.0151589 -5.0837708 4.3828373 6.09326 3.23918 3.947266 1.6407942 -4.9755545 6.1485443 5.86934 3.0180378 3.4930384 -1.3576722 6.745376 -0.86694396 7.173271 1.8166809 5.381684 0.9872226 -3.2675257 -1.8884076 -13.228759 -3.4906673 2.2376885 -5.185234 -6.737163 -2.8157387 -4.4376616 2.7666965 -3.9667797 -0.5004575 4.894783 -0.095148765 0.98581487 -2.4511192 0.2662933 7.4235764 -0.8073711 -1.4631001 -2.6279733 -0.2119025 -6.692468 -5.1405225 -0.54846585 5.3241754 -0.4086566 1.1525418 -3.2080505 -1.2357888 -2.3440735 5.654033 4.7378516 2.6616182 1.3655101 0.21674687 6.2729554 -0.6360953 -11.3155 -3.2181003 -2.1711674 -3.0929 -3.3292649 -2.5389686 3.4141371 -0.047196396 -2.141232 2.654641 2.2145112 1.3452953 1.0435146 2.379596 2.620845 4.226047 -1.1847796 12.079059 4.1343713 2.9515781 -5.8605328 -0.6484243 1.096317 1.4613045 -4.968976 -2.5136003 1.0500238 3.9785414 -7.3718967 -0.9096571 -4.1588454 3.276604 -2.4471717 2.6358757 -3.6883926 9.811014 -4.4995165 1.3868761 -6.8291693 -2.8147113 2.267373 1.1616094 2.5111384	N(1)-methylguanosine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate that is GMP bearing a methyl substituent at position 1. It derives from a guanosine 5'-monophosphate.
129320485	3.1082027 4.4363556 -2.7676704 -1.8190424 -2.620952 -2.1257317 -5.1668067 -1.5295894 -1.6459352 4.298665 2.189681 -3.2714489 -0.15096524 9.458144 0.8046798 1.1908394 5.12542 -1.8840003 -4.742594 4.6481705 -5.199591 -4.234538 -5.635135 -1.2903358 -4.1462765 0.46500286 -0.68187964 8.310707 0.85239375 -1.8068342 1.734619 -0.6873824 -2.1803217 2.9186108 7.1934333 -1.0175252 -0.31977144 2.2093062 -3.400125 0.10130302 -3.2474334 0.29763058 5.5055847 -1.2145506 0.2556669 -5.1847963 2.4697323 -2.5004227 -0.8978474 3.852818 4.7864633 -1.7786409 2.2317224 -0.22828837 1.2798238 3.3943026 0.11832138 2.6528378 -1.1215837 0.7851517 0.42639878 -3.2938519 -1.9439708 6.063024 -0.21453357 0.67372197 1.8233919 3.738105 0.75102353 -1.8994642 -1.4429666 3.6348193 -2.5106962 -2.6646583 1.8833526 -3.4858506 -2.5710835 6.216447 3.995293 4.473248 -2.9552493 0.6356718 0.32253852 5.098323 2.4825726 -4.765764 3.0214455 -4.180316 9.779357 -3.6448753 -0.16793227 -0.61726403 -2.4312081 1.316431 -2.8410044 3.6768641 -1.4007347 1.7806507 -2.51475 -0.4166149 2.8634884 -6.5789065 -4.8384476 0.46538055 3.5965993 0.9805982 -3.5891254 -3.4718597 -3.3689425 3.1563137 -2.7415292 -1.4556689 0.47769523 0.040510535 3.1142995 -4.151411 0.43932444 -0.32261643 3.9138758 3.5131407 0.32751185 1.3920497 -1.9087732 -0.65221053 4.137969 -5.997387 6.0136895 1.7739221 -2.0165062 3.0245452 4.2469597 0.43614674 -7.7466273 1.3150123 5.4725904 1.6102304 2.1934402 2.7480981 4.645905 3.7805734 -3.289346 -0.43997994 -1.2189193 2.3623934 -0.091955125 -2.1009853 -2.4935932 2.8145244 -4.1535416 0.539681 -2.9188044 -1.9385554 -6.1982865 3.3669488 2.5342643 -3.9093 2.7208648 2.7422903 1.3247651 -3.0940645 -2.1055398 1.7119288 -2.7991974 -2.9102492 -4.833487 -1.1035508 3.1482506 1.2415178 -0.91278267 -1.6578777 -2.6547096 2.0732076 0.31987932 1.0531802 -2.061367 -3.4230227 -1.1001467 3.670226 -1.2560527 1.2751068 1.489753 3.3779821 -1.7408248 -0.95363253 3.4264126 -2.899788 -3.7791786 1.5997275 1.0472734 2.8543494 4.498453 3.1029468 1.5949655 -3.313566 -0.15130097 -0.6869659 3.238931 0.044173434 2.0321584 3.0229123 3.175791 -1.8629042 3.3845587 3.8582177 1.2594448 1.0275025 1.4259725 -1.6392075 1.0980967 2.855356 1.2906747 0.24126744 -1.3438247 -1.7711387 0.5400207 2.2399428 0.46130607 -1.8432286 -0.90088886 -0.43300033 2.2711194 -3.075856 -1.0966841 0.50991017 -2.5898678 -2.6480432 -1.6220913 -0.9826031 -1.8617342 1.6016434 1.0146774 -0.19647583 4.2988715 -2.452997 2.7861986 1.3366585 1.3158026 0.5040222 0.82398856 -4.013684 -4.1875625 -1.7423453 -1.18258 0.7953169 -2.2416353 -0.7624357 0.48792177 1.428069 -1.0635253 -4.1283274 1.1804603 2.6680949 -0.14427379 2.5214398 0.6366588 2.5428374 3.66148 -2.177323 0.77978337 1.4636142 -4.698614 2.1198137 -4.0995383 -1.8796377 -6.065612 -1.1388812 1.1577212 -0.95357865 2.3918695 1.5265638 -1.4781528 -2.0994406 -2.8535008 3.1702647 2.6663167 -4.5216928 1.4668982 1.6758455 -0.7864096 -4.27109 -7.9431534 -2.3760376 -1.1726091 3.1332107 0.4924928 -5.001533 -6.2914534 -1.0960727 3.8055146 1.9144546 -0.9384129 -0.4965639 6.50819 -0.42852795 -2.4855387 -7.143644 1.0970316 -2.799271 -2.67171 4.295463	(1R,4R,5S)-(-)-guaia-6,10(14)-diene is a sesquiterpene that is 1,2,3,3a,4,5,6,8a-octahydroazulene carrying methyl, methylidene and isopropyl substituents at positions 1, 4 and 7 respectively. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.
131953105	6.397621 5.06812 1.8090327 -6.6720176 -6.050541 -4.335987 -7.2174425 0.87168676 -5.006483 7.472004 13.873206 -6.276372 5.0790415 6.78234 3.5098183 -5.693376 7.9951878 -0.7037902 -8.456891 3.4243743 -1.6696436 -7.4382954 -5.583123 -7.087861 -7.3022485 1.8756869 6.4781303 15.223358 -2.9890602 -8.516528 -1.0923569 -0.31159717 -1.4374261 4.008737 12.010433 3.47258 2.630573 1.8618183 1.5607179 2.612048 -0.72928077 -0.08942765 4.936313 -4.073561 -0.19542861 4.0009947 0.5407972 -3.0044403 -1.7810788 -1.2470475 8.151684 -1.2907189 0.3088731 3.4525855 0.08579303 2.874427 -2.1527233 3.2432852 0.07086882 -2.262913 4.1283274 -1.7854164 -2.5464303 7.6575556 -1.9571928 2.6062627 2.457204 2.304177 3.637375 -6.5224876 4.8838425 0.7509907 -9.352993 -3.0669768 -2.91412 -3.3261101 -6.9598145 8.420876 5.259529 4.906181 -4.255519 -2.8420146 -1.530061 7.452879 2.0127447 -2.1267893 -5.066728 -4.01208 8.605111 -2.946859 0.5724832 -0.5325041 2.8432488 2.9552243 -1.9080676 2.4688015 1.0501965 -0.42418662 -4.7672606 0.41783375 5.513389 -7.745145 -5.239701 -1.26105 -1.5107812 4.2814274 -2.7375314 -3.8549743 1.5747055 3.685585 -2.6997688 3.138478 -7.5261045 -6.891976 3.7550657 -4.861163 -2.9982293 3.9525816 4.6306925 9.905508 5.848892 -0.93991387 4.5584693 -0.8474393 5.881411 -10.987721 8.31343 4.3599124 -1.8509552 5.9388595 1.5456245 -1.0602355 -10.655424 3.9835117 7.094616 1.3775461 1.0941322 -1.6047808 13.024013 8.500185 -1.8124868 1.2560606 1.1659262 5.486923 4.2492476 -14.391378 -6.8408875 6.247883 -2.2190046 -2.661901 -5.5043297 -0.85640097 -8.021618 2.9824922 4.982726 -4.414631 -0.12502617 5.6479173 8.94986 -5.3378935 -6.7159443 6.090952 -0.8676924 -4.9577885 0.6971942 -0.19453152 4.4064817 8.153956 -5.30031 -0.14766006 0.4620745 8.876277 -0.19975333 3.9524825 -4.548876 -0.24564555 3.74856 5.307908 -1.498929 -0.52824825 1.5724307 -1.0633621 -8.930123 -1.1993501 0.7230304 -1.7360206 -7.865056 2.7801204 -2.6761885 0.49856764 6.3054714 7.1530933 4.907687 -3.003374 3.8358557 4.0537825 8.909665 -3.6762815 4.262537 2.9397678 3.0505855 2.0061913 1.8333948 5.759664 -1.7708356 -1.2693247 5.0455856 -3.7984574 4.855018 -0.022770137 -1.2349463 2.7961843 3.3013537 -2.8869638 6.1519365 -2.6299963 0.54147923 -4.9945397 1.7130151 2.6063728 3.8100054 3.4444687 -7.157753 1.2861536 -4.690415 1.6313115 0.7705214 1.3355377 0.39203522 3.4185686 -0.29241914 3.5557284 0.6674441 -4.866234 1.17227 -2.7560608 -0.79867536 -4.8546734 -4.191198 -7.4090686 -2.8790555 -0.45547035 -3.1043577 -1.870583 -1.5585812 2.7908165 -0.9463041 4.1534705 -3.9297893 2.0058677 2.8074386 2.7390835 0.37184283 0.5009081 -0.062839516 -1.2786963 6.0117965 -2.113254 -0.38700393 -5.4051433 -2.666268 -4.1151934 -6.108492 -0.7646507 -5.000604 3.5263338 5.3180656 1.8898721 5.55035 -1.727652 -1.866888 -2.2429936 2.3508434 7.837252 -1.3541306 2.1069517 0.17107287 4.705543 -0.4348383 -2.8065624 -10.689293 5.9035397 -3.1568494 -0.41512495 1.4408259 -0.46705052 -2.3476486 0.60864764 4.817582 6.2197337 5.2668114 2.6610446 3.3809054 2.7028534 -2.3671863 -6.3301206 0.40819612 1.4402021 3.0612533 4.530005	All-trans-18-hydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-18-hydroxyretinoic acid.
85782	-2.0119662 2.5279012 -1.1315114 -2.2719793 -0.34472182 -5.4132266 -1.7573221 1.4069479 -1.6723988 0.7035263 3.9532866 -4.661305 0.8941276 3.6400883 2.874485 0.8090706 1.3232561 0.14626113 -6.7656765 3.1617694 -3.0392418 -4.0900855 0.6503237 -4.292368 0.43582886 -0.17409083 0.41957432 3.8184907 -1.7689434 -2.2228808 -0.4170928 -1.7659612 2.0850492 3.0325835 0.32740816 3.1482606 0.18240674 1.8539411 -0.17177445 1.1881418 -2.612336 1.4415948 0.24050339 -2.476924 -0.9465427 -0.40239695 3.9015973 -0.72751343 -0.19693926 4.5989738 3.4947147 1.3898611 0.69844174 1.4425572 -0.2966491 1.2575212 -2.7216873 -0.2663331 -0.65638095 -0.9688582 -1.8806816 -2.2552295 0.68058324 1.9795175 -1.4782857 0.11088702 1.504392 0.25430763 -1.0465587 2.456887 2.2486672 1.8649378 -0.8759204 0.5539401 -2.0959072 -2.4134963 -3.401041 3.8451364 3.1857686 3.98677 -0.06380193 -2.9237614 -0.08847512 0.11899534 0.73887384 -2.6829062 -0.2999339 0.041565776 5.199709 -0.48729315 -0.6636298 -4.1117797 -0.67917085 1.8778181 1.0122858 2.0502872 0.6306255 -0.21109591 -4.692831 -0.2893665 1.3771844 -2.8218057 -4.554235 -2.6826873 2.729135 -0.101975605 -2.5568514 -0.49260288 0.317574 -0.8874404 -2.0142076 -3.0324855 -2.0130262 -0.29017758 3.3439949 -2.45257 1.1644975 0.40737507 0.6792929 3.320262 0.8478713 0.4854637 -4.1478868 -1.6823922 3.5015018 -2.6592886 2.7496965 4.665895 -2.5101428 0.1943155 1.6507953 1.5371368 -5.092003 -0.18391438 5.098035 2.324648 -2.1563206 -2.4391096 4.3753424 1.5945089 -2.401054 -0.38694218 -0.18044168 2.75044 7.0232944 -5.265228 -1.3047084 0.81546354 -2.972681 1.4876944 3.928122 -2.355505 -7.51815 1.8445977 -0.6834675 1.993777 4.590787 1.2859496 0.11327095 -3.5787818 -1.8529313 0.11587799 -0.31771296 -2.3081686 2.6980789 -2.2470293 7.790553 2.0475118 -1.3962036 -2.3340902 -0.8807791 1.474912 3.7573314 -0.5930963 0.5419327 -0.72453547 4.3902597 1.5340083 -3.5385597 -0.20657039 2.887164 -2.4821968 -6.1248035 -0.5290049 2.7157395 0.044468552 -3.225207 1.0141957 0.25992107 1.3817478 3.9358273 0.8753703 1.3698288 -1.2338455 -3.5159135 0.44950128 3.3679814 -0.13845962 -0.78823763 -1.5425855 -0.5060671 -3.4589453 1.8897043 2.082547 -0.1955899 -0.9570699 0.30078155 -0.83709824 3.6150389 1.677792 0.8268837 2.5446427 -0.28716698 0.15028785 2.4947965 0.4534276 -2.9063356 1.7783437 1.4721111 -2.3160758 1.0923545 -2.3188262 -2.9801285 0.3477591 -5.3384237 -0.631495 1.6544044 0.9091519 -1.0931207 -0.7836464 2.5895069 5.0132375 -0.18780985 -0.98534113 -1.544261 -0.24667308 -1.1239684 0.6754806 -1.1578808 -2.0141475 0.21804383 -1.9520245 -1.7190902 0.1618087 1.8539798 -1.7959155 -0.27587408 -0.4265347 -2.1403759 1.4137014 2.3502886 4.2877727 0.12548211 1.8555353 -2.5781083 -0.37596998 1.7652639 -3.299681 0.5834538 -1.2548594 -0.13930355 -3.2315204 -2.2182086 1.0389669 -3.4649868 0.07314853 1.3523788 0.38722867 1.8773296 0.6761189 1.7698147 -1.0310608 -0.8385912 5.2158594 5.427203 -0.6920079 1.0522703 1.4119508 0.42326054 -0.30989468 -4.7366195 -3.1574686 -1.4628344 3.044063 4.1955996 -2.8563664 1.6041635 0.28784096 3.8605714 0.7984836 2.2245634 -0.9414866 4.123146 -2.3340492 -0.23211318 -3.576691 0.8188581 -1.5482477 2.930452 1.8107593	3,4-dihydroxymandelic acid is a catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa. It has a role as an antioxidant, a drug metabolite, a human metabolite and a mouse metabolite. It is a 2-hydroxy monocarboxylic acid and a member of catechols. It derives from a mandelic acid. It is a conjugate acid of a 3,4-dihydroxymandelate.
135563725	4.1739883 7.3849363 -1.7478806 -2.0187538 -2.5934823 -5.5878587 -8.718021 -2.445581 -3.471036 1.2698017 5.788198 -3.5243995 2.1921225 11.055837 1.7954258 0.539252 8.308701 2.0199006 -4.598608 6.818078 -2.8707106 0.9737805 -3.4993188 -6.6718535 -2.9829743 -3.1020405 0.13943431 10.380551 -1.754912 -0.9855958 -1.0164253 -0.5918736 1.7325231 4.690511 5.622858 0.13776907 1.6542829 3.832557 0.090838194 -2.2064958 -1.4307578 1.5503073 4.873515 -2.30882 1.1426913 -5.170615 3.929186 -3.8437245 0.8161062 1.4888418 6.9903307 -3.2958155 2.0309403 2.5903044 -2.437116 0.59017986 -2.5660942 -2.5133321 -4.4220915 0.49917102 -1.4083239 0.34553477 -5.273681 7.443422 -0.5375556 1.1997837 -2.567001 1.1913536 2.0079854 0.099812254 -0.3091197 4.430246 -2.0607626 -2.536568 1.4751723 -3.8958807 -6.933039 11.246989 6.9081187 7.723942 -0.13216552 -3.692378 -0.3427358 6.2410083 -0.8842401 -5.875942 -0.33661336 -5.468737 11.350647 -4.145726 0.7273585 -3.2134554 -0.37755293 2.6909466 -3.0023408 4.002103 -2.8582754 -1.0693713 -4.538396 -0.97661674 0.8237608 -8.419146 -8.775035 -3.3581822 4.7320127 4.0163774 -1.110571 -7.3899174 -2.1749177 4.6167827 -2.2124066 -3.060816 -2.073312 -0.49197662 8.476226 -6.652592 0.042712353 0.46881825 4.6421514 5.7288895 1.9919771 0.03489713 -4.896388 -1.4765315 9.501542 -10.636385 9.153075 2.735048 0.7254338 4.9728546 4.9413476 -1.1378498 -10.550414 3.5129964 8.931343 3.1643353 1.8514159 -0.7729692 2.789692 7.6470733 -3.540557 -0.087910384 0.9202924 4.881722 5.7257504 -3.443944 -2.438733 3.9659173 -4.1346416 3.0062914 0.7398964 -0.5174254 -11.991054 2.0369806 0.9005348 -2.442001 2.7278633 1.6248745 3.606088 -7.4400005 -4.9050436 2.378885 -4.2550554 -4.158695 -0.8798176 -4.524121 8.550086 4.70768 -2.7275622 -1.236625 -4.2651668 1.0953854 4.220004 -0.15453544 0.6995055 -1.5191634 0.31922588 3.1227534 -2.012403 2.8426516 4.3793755 2.057437 -5.4092712 -2.9176083 4.9773664 -4.178374 -6.862493 1.8653122 0.39105335 2.3488665 7.716894 2.3434217 2.8590364 -4.294577 -4.758842 0.82599837 7.735561 -3.1984153 1.0381618 2.2521157 4.524331 -4.451833 3.420274 3.261802 2.9836786 3.6098857 1.6287615 -0.9275277 3.3470187 4.908595 -1.9403863 4.0094476 1.206953 -2.1843777 6.9116945 1.3662261 0.28843054 -3.0835195 -2.4579349 0.5597429 5.805678 -6.8419375 -2.996755 -2.4117095 -6.1068788 -2.6117582 3.0975914 -4.5821614 1.2845217 -0.6439097 2.4654095 3.1425529 5.3562307 -1.0743248 0.95285237 1.9682946 -1.406413 1.2491838 -0.6848783 -2.0150297 0.3593894 -6.84931 -4.7059665 -0.14576125 -5.8165536 -3.4841056 2.850677 3.5275998 -3.7009654 0.900416 3.463702 4.109503 3.1617484 -1.1790155 -0.71791196 2.1169505 4.4918294 -7.024435 1.5851876 -4.511147 -3.57615 -0.84442186 -7.692145 -0.1261613 -9.941183 -1.5437828 -1.8219657 -0.71679974 4.1526556 3.8299096 0.8102079 -3.8801517 0.86005324 10.245418 7.0908394 -4.8965983 1.7885326 2.7412224 -3.564501 -6.0879407 -12.522478 -5.348885 -7.909613 4.3499475 1.1543415 -4.6203117 0.5302502 -1.6435189 5.810769 -0.3147386 1.8788061 2.161988 9.758507 -1.8392372 2.2092738 -4.4321804 1.9787619 -2.8276987 0.018449623 5.1336346	(16R)-deshydroxymethyl-stemmadenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (16R)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16R)-deshydroxymethyl-stemmadenine.
86289525	-1.5606716 3.5108857 -2.4297545 -2.4783788 0.3692701 -7.9473453 -7.713375 3.8538182 -1.0743513 1.6526843 6.4357395 -8.180678 -1.1673993 9.830568 5.0881443 -2.1679878 4.137056 1.1907185 -9.832123 4.1488295 -3.648082 -5.872278 -3.1723807 -4.536315 0.7862642 -0.7652907 -2.9595618 7.4336963 -1.5947285 -3.5234113 0.76949424 -1.4877577 5.2622323 2.064727 0.91746104 4.0952826 0.06874211 3.2119968 -0.4397828 -2.0877612 -2.3195722 2.3393097 1.3057079 -5.231534 3.7191443 -3.5991483 8.638518 -5.2558355 -0.5050597 3.8877444 6.681181 -1.4422957 5.113886 4.801014 -1.6139181 0.7979332 -6.409748 -5.524952 -4.4334645 0.4175208 -0.33316422 -1.9972793 -4.149847 1.1162617 -1.0909841 1.6101109 2.3050845 2.153017 -1.1392294 3.2194977 1.3063447 -1.9381061 1.1373404 0.3479204 -1.7724233 -3.0068476 -6.3850737 10.886396 8.213664 5.9740996 1.3688599 -4.789659 2.305349 0.07705597 0.30171156 -1.0150901 1.1810806 -3.12057 9.773824 -4.3875628 -2.6571174 -6.7561774 -2.0230312 -1.9111606 -0.4528473 0.900097 0.8634974 0.031057596 -4.6284475 0.5740081 -2.6639302 -8.06641 -6.989329 -4.0706015 6.5784326 1.8870109 0.79160017 -5.1442666 3.4888902 0.34126696 -3.5231183 -1.2882062 -2.9852226 -0.72017586 9.30564 -4.6266665 0.58581007 -0.8847672 4.0829096 7.7152157 3.8140566 -0.9875031 -4.223581 -0.27465722 8.42524 -7.757916 5.1048484 7.209879 -2.3212934 1.4267946 3.1819117 2.094594 -6.6742754 1.5539168 10.144212 6.1508937 -0.7000196 -5.772762 0.92502713 7.3533244 -1.3239267 -1.3074079 -0.97966504 5.681164 7.966454 -5.3913255 -0.43353948 0.24742776 -7.054833 -0.98104304 7.9169025 -3.3218536 -12.219325 1.4886165 -2.3114228 0.057078384 5.3092694 -1.0788954 -0.35417837 -7.90075 -1.8419092 -0.008124463 -2.0161467 -4.006633 8.937063 -3.2325196 9.5097 3.6061041 -2.5176365 -4.7260785 -0.2676956 1.1631908 6.762373 -2.7904496 0.5638654 -1.8035355 3.7900543 1.1870682 -3.3114011 3.4158926 3.89304 -1.0980238 -8.806228 -3.7473617 2.1821773 -0.04414109 -5.157313 3.5044887 -0.16725066 0.17668162 6.379616 -3.8308136 -0.20015672 1.7600256 -6.337762 -3.2570856 5.51658 -1.0522557 -2.5794237 -1.2804874 0.97890675 -8.601125 0.76293975 3.8390915 0.9582905 1.6840386 -0.65937793 -2.1276243 5.1695914 2.0198145 -1.299926 6.019291 2.2888799 -0.9239072 5.818377 2.531818 -0.21324265 3.0165963 -4.1473002 -2.8571155 3.7053127 -9.226167 -7.62692 -5.1357536 -4.791672 -0.8679636 8.834664 -4.342044 3.0920446 -5.1503434 2.460449 7.536689 5.6190095 -1.802265 -3.312785 -0.8629085 -3.7164612 2.4250445 0.4820285 -2.3669128 0.97272193 -9.391252 -8.266162 1.4732656 0.9681212 -3.830469 5.5138106 1.5825433 -6.3194256 0.4205499 2.9402277 6.1775293 5.691752 0.36662093 -5.3980093 -0.3895899 4.325473 -4.557932 0.57705843 -9.488612 -0.9598989 -5.5407176 -4.2792096 6.443334 -8.9780035 -0.30158204 -4.178269 1.0045955 0.112852834 6.035934 3.0355625 -2.952001 1.1100237 9.162322 12.173314 -3.7645838 4.0662446 5.210471 -0.845359 -0.5366241 -10.331725 -6.7342477 -5.0179157 9.435696 4.0934496 -5.20548 2.2328897 -0.86693525 7.723715 1.591624 0.9292769 2.2300477 7.547675 -2.79185 3.9540377 -5.6202054 1.5009575 -1.110637 0.886202 6.2209134	Pseudobaptigenin(1-) is a flavonoid oxoanion that is the conjugate base of pseudobaptigenin, obtained by deprotonation of the hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antiprotozoal drug and a plant metabolite. It is a conjugate base of a pseudobaptigenin.
86289624	6.689544 22.65274 4.3153 -8.1578865 5.895304 -26.330128 -5.1319485 15.347169 2.2019596 15.511397 19.092163 -15.855526 1.2748001 9.46681 6.157618 -9.387931 9.262467 2.240615 -37.140377 14.826054 -19.011429 -17.578772 -18.601156 -20.077164 -18.342152 9.054144 5.284729 22.167526 -9.242116 -15.245597 -0.15593074 -2.0015981 2.6648161 17.37824 24.362162 10.312969 3.3804061 22.49435 0.3785942 4.9175763 -10.914699 -3.0189261 -6.1427746 -8.320754 -22.494125 0.28668326 6.5074735 0.8248979 -3.1827505 11.278061 23.513765 1.6292946 14.889305 13.402278 18.90982 -7.800407 1.2242641 -0.5945007 -7.416325 -14.876857 4.4352 -15.874534 10.253395 21.785418 -3.4025924 -0.63813734 6.3926554 2.1390378 7.730337 0.12451308 2.4232357 7.27114 -22.173105 10.326856 -0.88699126 3.6437497 -19.66578 13.132328 7.3487787 7.380142 -10.365915 -9.05915 0.30365482 13.670292 2.85438 -3.1716416 11.558433 6.041502 21.33054 -14.189549 -3.7419782 0.12441936 11.779221 2.8835957 -7.225419 -1.6288333 14.171657 -2.3761156 7.0064974 5.460335 12.572869 9.140617 -14.293867 -2.4307914 -4.1757417 0.5990145 1.6700634 0.25748003 9.788602 24.548492 -19.030317 -2.6489894 -16.723387 -4.802237 12.867119 -2.4113324 -6.321631 4.741291 15.457181 17.546608 22.244432 -0.6739133 -23.674768 0.0020235777 14.405694 -29.600412 31.949907 19.623411 -5.660429 24.545174 17.221737 -3.1123676 -19.095705 20.179993 29.96301 -2.243492 9.69189 0.90317595 31.49415 17.83463 -2.7253435 -4.7716227 5.969699 18.59963 31.226528 -29.776306 -9.003204 30.601465 -27.489586 3.2418716 15.673878 -0.638239 -27.570501 5.887095 -8.913974 6.633669 19.608297 24.84418 30.11848 -13.598388 -18.708134 4.0697556 -22.750269 -11.853582 12.77782 -9.963113 31.050564 16.75041 -16.75344 0.3459096 6.815267 15.079739 11.938485 -5.105615 0.6554096 -5.505142 29.564686 10.408443 -5.596338 -6.566022 1.8475493 -1.5658619 -9.087808 -2.5502908 18.754957 3.0086718 -4.019561 -5.3824363 4.852303 1.8522326 16.320213 16.767345 3.6611247 -6.1893973 -3.7274072 10.375421 5.385498 -1.6442866 0.45178503 -0.2786634 -8.598136 -9.585858 13.351018 15.820861 4.2301564 -0.004245743 2.7858732 -5.853858 12.898667 11.568188 2.838576 5.6631927 3.8426974 -1.3716195 2.8411295 10.392984 -5.9262094 5.6534233 15.5757065 -3.2542892 -5.2408857 -4.477745 -10.202216 10.040803 -23.680859 -7.7723465 -9.168747 0.8853857 -0.80263287 1.38674 1.2064575 13.075238 -7.5119743 -7.2992587 0.21774837 1.6667072 21.3439 -4.9933753 -6.667166 -7.405368 4.1421804 -0.98500156 -0.6313708 -6.5080695 11.617561 0.113522016 0.65023375 -9.371306 -5.8399935 4.209879 17.42812 8.347602 4.402825 1.6873825 -0.78145623 5.9542546 8.312087 -22.686657 -9.427277 -5.2262554 -1.8553092 -11.637424 -6.408227 -4.7306905 7.106891 -3.3696787 11.507136 0.5116311 12.36195 -7.5789394 -3.0402257 4.3018637 12.778427 -1.4405158 19.784014 11.89641 -4.175022 -12.446433 3.2482505 -0.66607946 -2.3282902 -3.3342028 -9.954609 1.1542925 15.191 -6.2965918 0.06250882 -7.526142 12.227319 -1.1771857 16.313473 -3.2112074 16.217804 -5.392754 4.6549478 -17.395245 -0.13719809 8.725962 7.1709504 8.422163	(9Z,12Z)-tetradecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-tetradecadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate base of a (9Z,12Z)-tetradecadienoyl-CoA(4-).
51042408	1.8738332 3.2049692 0.6999615 -5.069184 -1.6110307 -5.4669313 -3.1065626 5.908331 -3.117549 6.5287333 4.9808993 -6.4560833 0.7367907 3.9502246 1.447152 -4.57998 6.4335175 4.080143 -10.982352 0.5548316 -6.089879 -6.5274386 -1.4848958 -11.664721 -4.245213 5.017051 0.2878499 12.520442 -4.5109534 -5.4582124 -0.7892291 -2.793742 2.4321442 6.250076 6.1990104 5.209165 -0.115019724 9.767288 -3.4068 3.8217432 -3.6603389 -4.254472 5.1493 -4.9583063 -8.272331 -2.7692633 2.6903515 0.073577344 -1.3473557 5.9459724 7.8430843 1.6257204 7.208077 4.1502953 1.7898707 -0.18393098 -1.0416836 -2.6021216 -1.0241611 -2.148966 1.7823524 -9.081724 -0.6164823 11.874254 3.8762593 -0.43147272 -0.26848757 1.4103085 2.0610204 -1.1188403 -2.7211328 0.5768855 -5.6548004 5.762208 0.40316162 -1.1653137 -2.018105 9.010944 3.120658 3.6417465 -3.398032 -1.5972552 2.8002183 6.1028037 0.43685022 -2.232187 5.3940635 -0.88091326 12.304724 -4.9551206 2.4884322 0.50512093 3.4313323 -1.1991324 0.34318107 0.8136118 1.0924343 2.1560864 -0.119502634 4.764013 2.432738 0.18797085 -5.409598 -1.1967424 -1.4601071 6.148372 0.59897435 -0.24084488 4.0691476 8.411342 -5.8465734 2.574044 -6.7484126 -4.3173933 4.0820556 -3.5976386 0.99332696 1.2551725 5.650427 10.887286 7.5819397 3.1100965 -7.621815 -1.6946168 6.737608 -15.104285 7.4040694 9.215584 0.22423711 7.613344 9.528074 -4.823269 -6.8558526 3.9748864 10.2351885 1.075486 2.9205604 2.0180125 9.5097885 2.8626766 -8.095658 1.2652326 1.4319686 6.340757 12.404879 -14.198142 -6.6920037 8.488535 -9.810932 1.7460096 6.4786053 -5.557701 -11.198692 4.8694787 -4.8894176 2.469657 5.034335 7.3379145 11.252092 -4.8348403 -6.590927 2.7101612 -6.581902 -7.7066216 2.9561286 1.8241566 12.213072 9.91044 -5.6487956 0.8085846 3.46637 7.9823647 1.9103441 0.7705622 -0.6036005 -4.734926 10.754519 4.798857 -12.061591 -5.621246 5.0247874 -0.11171603 -8.2508545 -0.30116445 6.5096297 3.6818306 -5.5635214 2.9445121 2.9952474 6.006596 6.1266394 7.7711535 -1.9831836 -2.7730608 0.514354 2.3607714 3.2725692 3.334092 3.5796423 2.3720815 -4.337709 -5.4208117 3.8509004 5.563498 0.8534152 -4.5164113 1.5544217 -3.0024765 3.1486826 1.3719277 -1.1969302 3.785227 3.452402 -7.2234306 2.382789 0.8272368 -6.8472342 1.0916989 5.846326 -2.5901685 1.1787769 -3.591235 -6.1135693 1.3799442 -15.291329 -1.6428744 -1.1557809 -0.021378368 -2.2323754 3.7330127 1.8711152 6.209717 0.0082311705 -2.5932431 -1.7097683 0.30377525 7.1018324 0.9272702 -3.0073168 -2.6942024 -1.7340897 -5.082497 -2.4085608 -1.5282397 1.3563645 1.6775312 3.4037247 -2.1117027 -6.3514442 2.7967548 5.143738 4.948152 1.0575762 2.4776082 -1.7763197 -0.058370687 6.3352556 -8.503464 -5.203383 -4.935569 -2.1470613 -3.0461195 -3.9301486 -0.93610716 -0.03724421 -3.1217165 0.96549493 -4.7859364 6.588033 0.30413592 -2.5782886 -3.9333603 1.4276879 7.2162585 7.358568 5.024805 -3.4068758 1.2109128 2.774292 -4.6294904 -10.506758 -5.3091574 -7.099938 1.3465867 7.537513 -0.54665333 -1.0246592 -1.241297 10.158591 6.237463 7.415104 1.9617622 10.863952 -0.45795026 1.6810362 -10.244745 6.4521027 0.39034325 4.803255 6.765676	Seco-plakortolide L is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a diol and a butan-4-olide.
129900409	-0.7552228 28.1707 12.20437 -4.619745 -5.493129 -68.16976 3.4726267 1.2133152 39.74916 13.753016 1.660526 -15.136365 -29.713734 22.43801 14.375266 -13.257598 17.758099 -23.588032 -78.64348 36.44391 -20.32058 -50.166965 -37.49344 -17.37949 -35.016724 6.7101383 7.498462 26.017303 3.8916087 -19.727234 6.2472324 -10.16136 7.920228 31.069635 59.66425 -2.4356174 -14.017442 35.34872 6.221521 2.7611818 -38.17361 16.931684 -3.5199578 0.29063502 -10.718998 -3.0391903 -2.8805478 19.08863 -5.617539 64.676994 29.29622 -12.110351 32.26965 6.8536115 49.825645 5.1855106 -12.332834 26.926 -15.458232 -4.384068 14.917375 -26.261587 -1.7605075 25.930065 -22.05002 0.57525384 18.31477 13.524572 2.7028377 -25.15596 1.7396458 17.326626 -33.50076 14.352984 0.046648756 -21.11701 -57.759068 38.20716 -2.582013 13.896369 -32.197155 -25.322273 -14.456301 11.62553 17.021732 -10.926044 24.82554 11.159064 25.881628 -12.052678 -4.2351737 -2.3400145 -5.8264694 10.86073 -10.596302 -16.051582 29.201748 6.8411474 -0.40901983 -16.038599 31.779509 -9.105477 -44.29546 -4.001073 27.101698 16.071606 -3.68769 -5.152048 2.5914001 15.56473 -21.017712 18.922184 12.121906 -5.821341 50.557938 -27.900475 -14.043521 15.8984785 38.685333 26.04406 31.26108 9.046166 -35.70774 -15.825778 20.519295 -69.31677 55.548508 29.35479 -38.586365 26.110413 1.929266 9.875246 -41.044292 51.75473 72.446236 18.358232 18.631279 -7.7853794 49.842484 44.184673 -24.268799 -3.229313 8.181144 15.247334 69.67726 -29.580719 -22.893465 50.063904 -37.651474 5.526209 26.013927 13.756026 -31.050705 7.398903 2.1534326 21.490574 59.581722 32.41023 61.237152 -15.001573 -63.701664 5.4952874 -24.305887 -5.8855844 15.047566 -12.817699 95.0942 27.577059 -40.36003 -0.5487555 26.052862 38.516613 24.461021 -4.3739905 -12.010911 2.014279 38.632526 41.533 -8.9717 -7.8273983 -31.398619 8.214615 -38.969635 0.390222 3.5553188 -11.929654 4.443231 -22.603104 13.192846 -1.7692645 25.19776 22.149155 9.37325 22.677935 3.1125898 20.303839 12.548207 3.4699862 6.5774345 6.7401247 -1.8027172 -3.0323906 18.5553 49.959026 18.401281 -2.9906626 -2.1589153 4.354413 2.5766797 30.852404 5.840915 -13.598463 -27.31411 -17.55774 -13.562585 26.010225 -7.1010666 -3.4798672 17.462587 -16.279825 -6.9631157 -6.7145267 -6.058027 31.13173 -17.7164 -31.080757 -30.180408 11.000196 14.175667 15.871703 4.873839 14.026363 9.620306 3.5331154 -3.2405832 6.300249 40.24337 -3.56642 -45.065918 -21.244665 -8.904846 -4.3247046 -5.9004965 -5.0462165 27.918028 2.5165503 5.6655393 -19.21201 -11.7369 -11.501643 14.9148445 11.149346 -23.773745 18.558376 19.861547 30.33471 1.9457018 -48.616737 -18.229364 13.522962 -23.37585 -20.21565 10.145454 -4.48865 3.92378 -13.324872 17.992126 14.902947 32.75793 -6.734994 3.0111413 1.5249016 6.717166 9.856219 53.07798 40.786297 -1.3230414 -22.217012 16.661783 18.286837 -2.6083815 -12.381243 2.5820425 2.7872682 30.990164 -28.240011 -20.760868 -17.535824 37.959812 10.252159 22.276413 -16.559267 59.907993 -6.9041524 11.715064 -52.753582 -8.587965 -17.175503 27.40837 13.419699	[4)-beta-D-GlcA-(1->4)-beta-D-GlcA2(or 3)Ac-(1->4)-beta-D-Glc-(1->4)-[(R)-4,6-CH3(COO(-))C-beta-D-Gal3(or 2)OHb-(1->3)-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc-(1->6)]-alpha-DGlc2(or 3)Ac-(1->]n is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and one non-stoichiometric O-acetyl group, and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns.
5460350	-0.55600023 1.3871518 0.02902957 -2.8206306 0.23611325 -4.5707374 -1.5212965 2.1614928 -1.3575523 1.3616453 3.257407 -3.6956933 1.210752 3.3796208 2.3642697 -0.89615405 1.840682 0.33689353 -4.5856833 2.0076017 -3.5248346 -3.5791407 -0.2569691 -4.590447 1.6212711 0.40885174 0.85197324 4.1730156 -1.6704428 -2.1309159 -1.7436135 -2.4812293 2.1044686 2.1326437 0.023688167 2.1570516 0.6920156 2.2210836 0.22153284 1.924339 -2.310614 -0.16920269 1.3679593 -2.5462272 -0.85268134 -0.38901934 3.7613876 -1.6452917 -0.1365266 3.6240373 3.6503868 0.69193614 2.3859487 3.040503 -0.35373744 0.9600142 -2.1796982 -2.6515398 -1.4798307 -0.19330403 -1.1387141 -1.6366116 -0.9881585 0.7179588 -0.6575782 -0.37479964 0.5902168 0.07588207 -0.19790012 1.7765733 2.020104 0.41803116 -1.0836232 -0.019819394 -2.2483075 -2.4876492 -2.7178402 2.8105187 2.691082 3.020654 0.9311144 -3.444286 -0.40576985 -0.5681182 0.7520806 -0.73715913 -0.46850526 0.6356922 2.8758361 -1.1793238 -0.7522935 -1.6610013 -0.62156075 0.5449433 0.32970908 1.2015958 0.9027586 0.12322905 -3.5293536 -0.4868647 1.0471046 -3.2678866 -4.0804768 -2.0654302 1.3239913 0.20511836 -0.53397304 -2.4454389 1.3519102 -0.20135841 -2.4477139 -1.3926393 -2.5400074 -0.3828791 3.2938006 -1.9278599 2.7848687 -1.2704842 0.9516067 3.095759 2.6495988 -0.5933041 -3.5581882 -1.5422755 3.0960174 -3.3666558 1.9824513 3.7580314 -0.7626411 0.64141375 2.3150067 0.07291484 -3.96551 -0.26507485 3.9456825 2.9505615 -0.8405923 -2.2242754 4.3340445 2.0940611 -1.7833782 -0.4074701 -0.626083 3.0844831 5.609114 -4.673763 -0.55578834 0.81605256 -2.826313 1.5041542 4.1886396 -1.6417941 -6.8851295 0.28130966 -1.8243521 1.5090294 3.8587017 1.1399287 0.39969215 -2.8338985 -2.9808757 0.57124424 -0.71835333 -2.6897972 3.3591223 -3.0376248 5.9208565 1.855936 -1.6117597 -1.1444762 -0.3000418 1.0381954 3.6688533 -0.24515969 1.247241 -1.0110637 2.739518 0.7313238 -2.0088665 0.039947197 4.430424 -1.2533541 -4.51187 -0.8319801 2.4707909 -1.0481169 -3.27017 1.7045574 -0.75288707 1.9039288 4.3269672 1.0296881 0.56598026 -0.15374675 -4.5896263 0.6612481 2.1722572 0.17332909 -0.55549604 -1.9014852 -1.5501184 -4.4110336 1.5585104 2.3049023 -1.1774721 -0.7927035 0.4030356 -0.31850725 2.9491875 2.0988207 -1.0621328 2.5051749 0.3112288 -0.8588558 2.6047883 -0.59109795 -3.1174061 0.26688123 0.5891141 -1.6458397 1.165737 -3.0773008 -3.2259824 0.8478931 -4.586074 -0.576229 3.3408217 -0.4644878 -1.3041852 -2.5719683 1.7013807 4.00159 -0.095897496 -1.3366094 -1.1600239 0.19540638 0.2599358 -0.2569976 0.13505933 -0.67767406 1.5549165 -1.92469 -2.0778043 -0.21488933 1.7392683 -2.0673254 0.7938904 0.6587558 -1.4889569 0.8955761 2.2519789 3.5238402 -0.17713526 0.7156599 -2.0697086 -0.21274105 2.0811894 -3.3159742 0.23319611 -3.2125552 0.9312166 -3.4166555 -1.8744075 1.1343424 -3.5887287 0.45368078 -0.08531238 0.28346917 1.3691549 1.7215626 0.52622455 -0.05469124 1.6705728 6.2494025 4.246384 -1.7225914 2.483426 2.2838418 -0.47669297 -0.43751755 -4.325592 -3.1928036 -2.544905 1.5263243 3.7340934 -2.6770635 2.4950266 -0.25517887 3.6458082 0.044455707 3.4958272 0.60448813 3.115214 -1.0320078 0.2774267 -2.704923 1.586575 -0.97906625 2.655924 2.0031893	(3,4-dihydroxyphenyl)acetate is a dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a phenylacetate. It is a conjugate base of a (3,4-dihydroxyphenyl)acetic acid.
53355896	0.05637735 6.9850054 -4.686842 -5.662238 -5.7159743 -8.4962845 -10.476728 0.36747447 -2.4980452 2.7742655 8.0658245 -11.430918 2.6102157 9.312039 1.4837068 -5.1116333 4.161642 -0.34659624 -16.20038 2.988656 -4.9401374 -10.678419 -2.9810534 -4.161764 -5.546274 -2.0397582 0.6423214 13.683285 -2.509997 -7.7562437 0.28396645 -7.5492206 -1.7423699 7.199582 8.432929 7.5403776 0.082103774 2.802154 0.6036533 2.3865552 -0.07656412 -1.8173312 2.3500748 -8.784364 -3.4007175 -5.714184 1.3406881 -3.1767306 0.12758316 5.04352 9.591829 0.5895536 4.1547394 5.826919 -0.86372435 2.028567 -3.2661674 -2.7803714 -1.8503113 -3.3359654 -0.72413427 -6.710196 -3.2039938 8.461971 -0.46521443 3.3698337 8.624232 8.215723 -0.6376367 2.3206973 0.55652356 2.0996835 -6.9882007 -2.4182777 -1.43243 -2.5075016 -5.698375 12.0434265 6.914193 11.370652 -1.1967903 0.50649315 1.5221835 9.026879 1.5247734 -5.19362 0.41857487 -3.7853303 14.277328 -5.285424 -0.3521046 -2.115607 0.36550742 -2.3584712 -3.5627806 6.620861 0.764273 5.175765 -5.292518 -0.40922832 1.8168998 -8.141964 -9.081858 -2.2046988 3.0763862 2.52672 -0.25603336 -1.7873751 -2.9024482 2.690392 -5.069716 -4.9160995 -7.9657474 -5.494042 4.546412 1.3556197 -0.7676818 2.835277 4.385969 9.3113575 5.271359 -3.1289093 -3.4209156 0.15888615 5.755108 -10.201726 11.405353 5.9409833 -1.813402 1.8086649 10.587239 -1.6289433 -8.336143 3.226652 10.686364 2.2441812 0.92837584 1.1583868 7.2153907 6.5820527 -1.2079772 -1.244024 -5.4834256 3.282353 5.465126 -10.284665 -4.316439 1.5255458 -4.5804834 -6.11004 -0.31912452 -4.518749 -15.748566 5.1673007 2.003456 -6.3997836 4.1622143 3.6062434 0.359142 -5.2257705 -1.8279592 5.7723317 0.6269307 -7.3147116 3.7677393 -1.767442 10.596499 6.712489 -8.021385 -4.601233 -3.487253 9.635285 2.7365959 0.3863415 -4.509255 -4.238199 5.6004577 2.7715003 -4.0208435 -3.3653693 2.1008592 1.0133102 -10.623315 -5.0503755 2.8214118 -0.28631046 -13.28615 7.654832 3.0887322 3.6206129 4.893807 6.396874 -0.10350379 -2.4950235 2.0181737 -4.3568354 10.436636 -1.9332432 1.0112872 1.0407226 0.4032103 -6.6806793 -0.48941797 6.648647 -0.4806964 1.8303679 4.5630827 -6.1939974 7.9235926 0.51251674 -1.0966 5.0851774 4.839213 -4.2425356 4.008864 0.8740975 -1.0313628 -0.47176298 -1.4798881 0.814074 0.5717807 -6.0401726 -4.430053 1.6722975 -8.010166 0.6265746 2.9547179 -3.0846229 0.86491877 0.5252285 4.980757 7.1952453 5.439314 -7.0224743 5.53458 -0.7744183 1.4399958 -3.129434 -2.6648922 -5.5051727 -6.355989 -1.2805709 -2.1370552 1.2733634 -0.41809678 -3.3613966 1.2646868 -0.40371943 -7.394225 -4.3232317 4.9531283 2.9099326 -1.2791286 0.2535838 -2.0934503 -2.676348 5.261425 3.5692818 1.8325139 -3.4841762 1.771337 -5.4425945 -4.4892197 1.3440272 -2.0724723 2.787298 3.5801892 2.4010088 2.3235862 0.43375224 4.3693337 -7.746626 -1.2954569 8.462848 5.2645545 -1.7022688 4.031494 11.066874 2.224813 -4.966591 -14.137858 0.24878404 -0.7956347 11.439822 5.4925594 1.8010584 -3.7775817 1.3928343 6.291402 1.785915 3.8048797 6.781994 6.344902 -3.8540466 -0.7981665 -7.998931 4.8331633 1.6995778 -2.250855 6.545338	4'-epichaetoviridin F is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbutanoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine compound.
44256593	0.9510251 3.117009 1.1370871 -7.8020754 2.744163 -8.340097 -1.8777673 5.5136805 -5.3644013 3.0937116 5.667266 -9.531456 0.97944915 -0.6020112 -1.8192129 -5.6957836 -2.3738337 3.9936614 -12.593278 1.3095679 -5.7813897 -7.0076632 -0.3719756 -12.005335 -3.41459 8.425269 0.6973135 10.824273 -5.4532714 -8.980752 -1.006941 -7.665611 -0.8128551 6.2131963 6.345692 7.4626827 -5.2968407 16.993305 -0.14859265 10.982399 -5.205681 -7.141624 -1.8090392 -2.0753024 -13.54695 0.7693789 -0.51560676 1.9244162 -1.2158883 5.45132 8.735635 2.5073128 7.6793423 4.4701424 7.6732554 -6.6440797 2.8204572 -1.3924195 -0.4728262 -4.037933 -0.45223117 -11.290676 2.75505 11.204922 2.3438013 2.3306813 1.2656331 -0.30885953 5.05194 -4.022053 0.59392875 2.2172804 -6.5842776 6.1273026 -2.5776052 -0.023189232 -5.115488 4.1435323 1.4747276 5.0101476 -6.7721353 -3.6165204 -1.6728158 6.786103 3.4140635 -1.7781407 2.9904263 5.4241986 10.3428755 -3.862846 -0.7118711 6.200794 6.131703 0.344912 -1.2736378 0.62421346 3.5604923 -0.430292 3.5895894 5.7517633 5.452736 2.6322 -4.4646497 -2.559012 -12.163792 3.6624398 -0.5108302 -2.5355647 4.7039533 10.882477 -6.548614 3.8159196 -10.752021 -1.3648403 2.7922585 3.1940258 0.7266104 4.7383146 4.711872 8.570244 12.035061 1.3212103 -7.080463 -1.1898414 2.5048769 -18.218582 10.5258255 14.404717 0.55889237 6.6419306 11.678437 -7.371496 -5.3084693 3.6783054 6.7889934 -0.3385312 4.055282 2.2353973 17.574408 -0.038587324 -7.798125 1.8741779 0.61196816 6.083186 13.885414 -16.222569 -3.3844628 10.9126 -8.159303 1.4972062 4.2668443 -0.8201248 -12.087037 2.2386353 -5.2689066 5.347293 6.9501286 10.8449135 16.98005 -1.0772464 -11.908138 5.588144 -5.4342275 -9.4825735 7.0472407 -2.8834438 6.8043027 11.597182 -4.31698 8.538678 5.8672237 10.06881 0.3183539 4.3356586 -1.1140229 -0.4658481 17.818089 5.922723 -12.537618 -14.141521 4.7147484 0.46865916 -6.9440722 -1.7366211 8.238695 4.558625 -8.31314 3.4001017 4.518561 10.089382 9.170626 15.922644 -1.3481145 -2.534647 -2.365207 0.705821 2.4329686 9.016351 5.3997483 0.39969146 -9.689025 -1.3346195 3.671214 3.814196 2.8356187 -6.223416 2.9918401 0.65298146 3.2372448 2.9593682 -4.254814 -0.14862564 3.416091 -8.289213 1.0520849 -0.6876389 -8.451326 -1.4047058 10.831613 -2.6111789 -2.7747762 7.9301257 -7.032089 5.2082324 -18.372114 0.35204673 -4.9861093 2.717328 -6.4156947 6.661102 3.9912312 4.0951324 -7.690325 -7.22937 3.8941574 2.0074186 12.976359 -0.2731946 -6.1465244 1.0694704 -0.6420567 -1.0210898 2.3401022 -2.8109326 3.882192 0.32386845 1.2309418 -0.36683336 -4.683578 5.210523 7.0140605 2.454813 -2.4717057 1.8282804 0.455876 -1.685396 8.333404 -6.459827 -5.6345816 -5.713342 3.8707595 -8.633121 0.72713137 -5.134409 6.8676395 1.7580905 1.2350786 -7.3417077 8.243435 -4.0928845 -7.485114 -1.6983471 6.4594913 7.20432 3.3456957 9.893601 -3.6549463 -4.9960604 3.2119253 -7.2695637 -6.491219 -0.95434034 -2.3156898 -2.4426396 7.754873 3.7641146 4.0311527 -2.1788623 5.749108 2.151118 13.002634 3.531374 6.8550982 -2.6448524 3.3942735 -11.036249 2.979766 2.3760839 7.57266 6.9062314	O-hexadecanedioyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as hexadecanedioyl. It is an O-(15-carboxypentadecanoyl)carnitine and an O-acyl-L-carnitine. It is a conjugate acid of an O-hexadecanedioyl-L-carnitine(1-).
5283118	3.623224 5.953538 0.22577852 -4.2171125 -0.21537513 -6.869177 -3.256227 3.9591002 -2.6255286 5.004952 4.1688185 -6.35772 -0.5143708 1.4753056 -0.24683449 -1.2998672 4.4075546 1.4762061 -11.773408 3.6877835 -4.575854 -8.16559 -2.539211 -9.798193 -4.841568 6.9036365 3.7321706 10.298914 -2.836316 -5.852727 -0.56152534 -4.1825576 0.3048546 7.5547676 9.648314 3.915371 -2.6396701 9.987186 -1.6649505 4.5221 -4.4254656 -3.0561218 2.6589985 -0.5291584 -8.299619 0.19850124 -1.0952654 2.8242025 -0.81765354 6.8897715 5.79675 1.0054697 5.6497254 4.012407 4.179252 -2.657007 0.27336857 1.5106777 0.2824124 -2.9261184 1.7241772 -7.6764903 1.2890859 10.6230955 0.9655447 -2.515514 1.0420604 1.6573129 3.40135 -5.9125543 1.5231602 2.9356358 -6.641933 2.8023605 0.49948984 -2.3189888 -5.5764055 7.03065 2.2903306 1.8666229 -5.677783 -4.6468434 0.32434422 6.635071 2.9731693 -2.6614668 1.0725958 0.6022809 8.974004 -5.3775244 2.1229863 4.497447 4.827632 0.39300573 -0.9020038 0.2020982 1.1735915 -1.2957876 0.8146342 0.62932426 4.4815946 0.35910404 -6.534607 -2.4021082 -1.4402415 5.1994557 -2.0619814 0.009214744 2.1292758 7.87384 -5.096614 1.711157 -5.1064787 -2.6458616 3.7669532 -3.3520925 -1.2692715 5.9402137 5.0782127 7.156478 7.9764214 1.7591639 -4.7774363 -1.7893618 4.647243 -12.95526 8.047134 8.343859 -4.082578 6.249074 7.2278886 -2.9373143 -7.841494 4.7655516 9.187494 -0.5798026 4.3399916 2.198143 12.463549 4.7404785 -3.4763713 0.9561868 0.4344838 5.8287177 9.406577 -11.176177 -6.2929955 9.702998 -7.049248 2.4599388 2.2267847 0.7020203 -8.52053 1.5728538 -2.5696633 2.0140858 7.9402943 9.047945 13.416649 -4.19691 -13.629193 2.0802448 -4.055811 -5.2636967 3.1940122 -1.2939911 9.369835 8.966726 -6.813771 3.698238 1.9633406 8.281995 1.0363921 1.8287344 -1.8668517 0.23971124 11.045441 7.043672 -6.847223 -5.598278 1.7315584 -0.09395701 -8.252659 1.7043059 6.3523474 1.9296892 -2.6926234 -2.8724606 2.783618 6.096823 5.196223 10.237515 0.57043487 -1.620363 -0.1073381 5.1766367 4.4242396 5.0200105 4.6551023 2.3244207 -2.5508828 -0.5495579 3.635073 4.574735 1.4745709 -4.5306263 0.83214223 -1.7966197 1.3439304 1.3227165 -0.104662746 1.3692101 2.9128382 -7.827929 3.1197233 0.20001921 -4.5394545 -4.9899855 4.6085725 -3.9092247 -0.8426352 4.1231346 -5.226738 6.3752513 -11.823256 0.113032624 -6.1988997 2.7055306 -3.5848644 3.8615701 2.8037126 0.5674526 -2.6143055 -2.8960245 -0.8726791 0.69256324 9.634995 -0.5678013 -5.026656 -3.53233 -2.23889 -2.0450249 0.22826955 -0.30396336 3.3979843 0.95979303 0.3658711 -0.87556714 -3.3487518 2.6082187 7.041805 0.8983269 -4.1676955 2.9373183 2.6863432 -0.8865483 7.510919 -6.620432 -7.167735 -3.713649 0.008618504 -6.0146646 -2.147371 -2.6900039 1.5654861 0.7563093 4.556905 -5.4131756 6.957778 -2.814177 -4.6452503 -0.51393455 2.607533 1.7243576 2.3266916 8.413507 -2.8173208 -4.414133 2.994059 -3.3451023 -5.376329 0.46348417 -0.09853499 -1.8139769 5.097706 -0.99144006 -1.2496605 -2.4370189 7.2528005 3.8074787 5.132532 -1.5406039 8.517721 -0.43054932 1.1323303 -8.895556 4.409519 -1.3276592 5.241839 5.965674	15-ketoprostaglandin F1alpha is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 15-position. It is the initial metabolite of prostaglandin F1alpha via 15-hydroxyprostaglandin dehydrogenase. It has a role as a metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-ketoprostaglandin F1alpha(1-).
53239770	-6.0230017 10.593968 5.761331 -1.5198311 0.70991814 -32.296192 4.2682323 -1.3495274 19.391188 7.7220545 -0.45083842 -7.761381 -15.839307 9.944038 8.486576 -4.105213 9.211827 -15.28701 -38.717327 18.233955 -9.81296 -25.98907 -18.499483 -7.914892 -13.959144 3.4648795 4.643822 10.359728 2.7841592 -10.609234 4.510635 -3.5580342 4.668049 14.641847 27.474257 0.6210009 -8.822553 16.850424 4.043107 0.5686816 -17.361914 7.350789 -3.122904 1.3963244 -5.169502 -0.6942174 -1.698201 11.812429 -1.6035961 34.884605 12.061221 -5.3203063 17.183975 2.738169 25.883718 0.31036466 -6.5973506 17.081661 -6.150709 -3.6550348 7.8597207 -11.682399 2.557435 8.901077 -11.001547 0.71002054 8.259357 6.9633503 -1.0275342 -12.233237 1.2967672 7.407766 -19.11802 6.777601 -0.54885924 -11.420344 -29.15192 17.688818 -0.372469 4.334979 -17.382576 -11.817866 -9.5167465 5.496344 9.866925 -4.7275867 14.431238 3.7806087 13.587191 -5.1680713 -2.8918417 0.3135163 -0.69203687 7.0831623 -3.8764687 -7.2509303 14.30137 4.7713943 0.6449735 -6.4721575 16.530708 -2.1351936 -22.674871 -1.0194781 15.194635 6.457623 -3.4010906 1.6523905 2.3628333 9.212846 -13.154896 10.126767 5.4753323 -2.9412577 23.746162 -16.20767 -6.19084 9.698856 16.575417 13.414989 14.6725 5.796834 -17.65076 -6.2818155 11.796978 -31.868551 27.937141 13.440579 -20.718346 13.76219 0.17487963 7.8510723 -22.193203 28.63847 34.424892 6.904292 7.551548 -6.101657 27.136742 23.06012 -13.254956 -0.9252702 5.473455 7.7167344 35.67393 -13.153728 -12.598875 27.08858 -21.328108 2.9373693 13.391787 6.9797173 -16.268179 7.5437922 0.5788336 7.859788 30.469387 16.186325 32.939537 -7.8268547 -30.956005 1.7548113 -14.948555 -1.049934 9.60804 -4.4512696 45.138786 13.646886 -19.521643 -0.24942017 13.483194 19.235586 13.407088 -2.5661287 -5.608082 0.08465077 22.017982 22.176474 -5.658646 -4.1554537 -17.491993 3.5079541 -16.28207 0.8006655 1.2989043 -6.224352 3.6225839 -12.482874 6.1641955 -1.0851753 11.301321 8.761428 4.7674513 10.804946 1.9006374 11.216528 3.399545 1.757771 3.9631364 4.0622373 1.0560045 -2.8879354 8.957478 22.705235 8.028284 -1.3431864 -2.97518 1.4154246 -0.5230521 12.652037 3.273275 -4.583171 -11.855868 -6.3160033 -8.355996 14.197684 -3.607943 0.23081115 7.5503783 -9.155764 -3.3671904 -0.3355094 -1.9335115 15.859145 -7.195406 -15.313681 -15.742587 5.9931297 6.716464 8.836468 -0.40793794 4.165276 3.5904884 2.0400972 -3.8655038 2.5901573 16.549137 -1.7678773 -23.170568 -10.475191 -4.8766336 -1.1255147 -1.0090849 -4.799631 13.512464 3.947372 3.349215 -11.414944 -4.779995 -4.1171713 6.31933 5.6504436 -10.533482 10.143948 9.918207 13.342954 0.73518395 -23.52184 -9.837335 6.6646748 -11.553836 -10.444506 3.3868763 -2.6359632 3.107813 -5.990409 11.247253 9.9935665 17.64545 -3.9779022 1.9338732 -0.12403951 2.6685042 2.238505 24.508005 21.990664 -3.4373496 -10.812768 12.180884 11.264117 -0.9074503 -3.9556384 4.839242 1.4942269 16.045052 -14.909542 -9.598495 -6.1670833 20.263891 5.645746 9.326724 -10.812875 28.55366 -3.505579 6.464689 -25.811064 -4.521363 -6.1362495 13.748043 6.368814	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-D-GlcpNAc is a branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
23725625	2.352729 10.577015 -4.9733677 -6.423537 0.12933132 -7.1464787 -12.726374 5.7752523 -4.692736 2.4901123 6.8866377 -8.585913 -1.7028465 12.4748335 0.029452965 -2.115332 8.638595 2.3700056 -9.569605 7.356024 -8.7655735 1.0974169 -6.8784437 -11.522575 -1.2185967 -1.941742 1.7010729 11.366417 -4.5788226 -3.066255 -1.1827307 0.86730355 3.9498005 6.796635 2.2177362 3.295475 6.3402724 4.2409883 -0.43941152 -1.6394527 -4.9060388 1.152386 4.34125 -2.9906769 -4.028001 -2.0897143 8.072185 -6.413796 -1.6366925 1.722836 7.9371843 0.1722346 2.3339543 3.28788 -4.1564536 -0.7994603 -2.543805 -5.438826 -7.5634546 -0.97870636 1.4583153 0.9141646 -1.9261796 5.078061 -4.353149 4.0584497 -2.5697548 1.2732807 0.464813 4.6925387 -1.1711895 4.2542357 -2.8445683 -1.7836227 -2.4739385 -3.154984 -2.6342332 11.047953 11.49884 10.617208 -2.359136 -8.745518 1.8165698 4.9582596 1.4778757 -5.9490848 3.0202384 -1.0079488 13.606461 -6.9211526 -3.813531 -7.986718 -2.2154384 2.379465 -4.1479015 4.2681594 -2.6213222 -3.2340212 -9.733073 2.3504639 -1.39441 -7.3590193 -10.044698 -4.3791103 5.983133 2.0627747 -0.31276965 -5.8857784 -2.2158093 5.9478855 -2.6727169 -3.7539082 -3.0162835 -1.102833 11.2739105 -9.404213 2.2497914 2.9529593 5.2309103 9.509873 1.7300403 -3.241951 -9.493452 -0.34217358 10.194024 -8.953111 11.786417 8.660587 1.7190254 4.8332844 8.905314 -0.00013014674 -16.262648 7.775631 14.320727 3.9458225 0.99671316 -4.5334787 4.134987 9.157974 -2.4978971 -2.1041226 2.5076191 8.903973 9.428752 -6.5252967 -5.678125 7.82878 -8.593343 3.0592659 8.270113 -3.382312 -11.222354 0.48563737 -2.6046786 -2.8216484 7.1854343 2.1566677 3.361996 -9.690144 -5.7741356 -2.45636 -11.163608 -4.404914 1.5513625 -10.703014 15.846934 3.91289 -4.4365788 -4.306049 -5.0385804 -5.3016534 10.983917 -3.7308779 5.4485865 -3.4654512 2.4679437 2.0318313 -6.8842516 2.6806073 11.222771 0.16995248 -5.068385 -0.22949655 8.186074 -2.1639163 -5.758853 3.9878175 -1.7640316 2.4312541 14.357994 -2.4946494 2.1566541 -5.7813516 -7.878315 -1.4156919 2.4084983 -0.9420606 -1.5098833 0.7306839 4.799975 -8.75065 1.2030969 3.5838737 1.3278996 6.922601 3.6170464 -2.536107 6.801648 8.052693 0.5194246 7.6787086 3.389356 4.535322 11.682245 2.7633348 -1.9854577 -1.6123832 -6.6906557 -0.12228727 6.8249974 -12.278366 -9.790314 -7.712981 -9.392867 -2.108372 6.4764023 -5.9090114 0.037147656 -2.6497486 -2.0767298 6.9044538 2.8536994 -3.4721699 -0.186504 4.394679 -1.9045036 3.0097663 4.590414 -0.66485393 1.9209347 -10.110178 -9.282336 1.4337718 -5.025641 -5.095432 5.7382364 5.057444 -7.612033 1.7890247 9.811798 6.8025303 8.673661 -1.16738 -8.950494 3.0148118 7.4810157 -9.713629 3.2553856 -11.124825 -3.8363414 -4.2795067 -8.963592 6.564435 -11.398636 -2.2702527 -4.3042483 0.23485042 3.6973429 5.1492786 1.7426534 -0.29346967 1.5708114 10.468405 15.553848 -8.383856 -0.49878177 0.97207886 -5.637751 -3.6072917 -12.870045 -7.6453176 -7.410997 6.053305 3.5113375 -6.5556583 2.2925448 -2.1640363 5.602186 -2.7301412 2.917449 -2.324338 13.060672 -3.7069879 2.6348867 -9.583377 3.1218271 -0.15943694 -0.24579522 6.7831526	Olaparib is a member of the class of N-acylpiperazines obtained by formal condensation of the carboxy group of 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid with the free amino group of N-(cyclpropylcarbonyl)piperazine; used to treat advanced ovarian cancer. It has a role as an antineoplastic agent, an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an apoptosis inducer. It is a N-acylpiperazine, a member of cyclopropanes, a member of monofluorobenzenes and a member of phthalazines.
439886	-0.19641551 3.1955647 -1.7663043 -0.0025536418 0.13130543 -3.3072166 -3.3143659 1.5332875 -1.1929266 0.51362926 1.8024144 -3.2393167 -0.041097265 5.7199793 0.22342886 0.91846186 3.1524618 1.9226012 -3.2207744 3.6045089 -2.6388388 0.45685744 -3.1769977 -2.6863253 -0.83437157 -0.6781844 -0.55791396 5.4176517 -1.7354244 -1.4997936 0.2412541 -0.68336606 1.3417804 2.1255705 2.4879465 0.69179904 1.9857883 0.25323752 -1.3958721 -0.5713718 -0.8825708 1.6775273 2.2500262 -0.5169827 -1.4738576 -1.9790972 3.4289744 -1.3491787 0.4516373 0.9519833 3.0077333 -0.6131445 1.1264232 -0.07630913 -2.1129117 -1.1106054 -1.6009786 -1.8054608 -3.1668258 -1.0201964 -0.08988729 -0.2166311 -1.1764106 2.3858488 -1.1284268 0.5382208 -1.589627 1.370193 0.5903356 0.11718431 -1.049835 2.1087134 -0.018958569 -1.046131 0.67130333 -1.3990208 -2.9903817 4.5102797 3.1617553 4.1185813 0.2627697 -1.8505914 0.4716125 3.5051944 -0.19556653 -2.2822473 2.6606977 -2.5694456 5.258653 -3.5379555 -0.7812417 -2.455573 -0.74676216 1.1154646 -2.0087967 3.3996565 -1.958714 -0.12098635 -3.1403906 -0.5347968 -1.7553452 -3.2529056 -4.531833 -0.4828927 4.0174727 0.7336273 0.29510847 -3.7960544 -1.7431227 3.4768355 -0.71749943 -3.1663234 -0.8332718 -1.3687798 6.418441 -3.6922255 2.396092 0.9148123 2.9211662 3.2847524 -0.12068504 -0.379021 -2.8273392 0.7173462 4.6189923 -4.414907 5.0439277 3.1938872 0.8534825 4.02954 3.1822443 0.41052818 -6.1983495 3.3056881 5.574663 1.4552605 1.9062579 -1.0192343 1.845875 5.3999104 -0.6240573 -0.6756202 1.4164559 3.338584 4.856749 -0.6520676 -1.878348 3.9356942 -3.4662752 1.6997766 2.3731833 -0.18081364 -6.497751 -0.32539448 -0.4050081 -1.555778 2.4210663 0.03739796 2.1644661 -4.339102 -1.663676 0.7818601 -5.164672 -2.2193942 -0.2612396 -4.6770873 5.506332 2.2385616 -1.8729433 -2.955428 -2.228987 0.014114857 4.0549994 -1.4156878 0.62453324 -1.2921298 -0.75738156 2.369669 -1.999481 1.5837502 3.637094 0.013115257 -2.5501618 -0.88204837 3.7660527 -2.7988968 -1.2078903 1.051677 -1.4408277 0.7002017 5.8960958 -0.5154623 1.8878362 -1.3789184 -3.0022578 1.007609 1.9503716 -1.1413238 -0.73937374 0.9260541 3.8367138 -4.542565 1.9666605 0.7822812 2.3407898 3.5881274 1.7488347 -1.4312993 1.7502885 3.5627842 0.5848575 1.488348 0.30122188 0.7246982 3.4417543 1.5480542 0.42706254 -0.708719 -3.2440412 -1.0161922 3.6518455 -5.7723465 -2.3265402 -3.2746372 -2.7193356 -1.7038537 0.09708418 -2.7591503 -0.30889493 -0.935773 -0.8010511 1.5526507 1.9780706 0.43481597 -0.60841435 -0.23001418 -0.78026515 0.51997733 0.21736717 -1.2565845 -0.38511044 -4.913992 -4.2271976 0.25830954 -1.6678355 -1.6207635 1.3846446 1.6594399 -2.2619958 0.65322423 3.6372216 4.000474 1.9585726 0.1315301 -3.4693823 2.3941257 2.7097397 -4.952963 0.41140655 -2.5428572 -2.9031076 -0.30128232 -3.9946673 0.61312556 -5.1558437 -1.2190539 -0.77440333 0.36354735 1.7855595 2.6697373 1.0686934 -2.1382797 -1.2459638 5.2153306 5.5367455 -3.011236 1.1312165 0.39134097 -2.8693795 -2.7879732 -5.2857194 -3.2607648 -4.5309806 2.8744688 0.9342032 -4.442863 -0.3720341 -0.68113583 3.2089262 -0.38085714 0.6786091 -1.0748034 5.9694257 -1.7092068 0.23185198 -3.7132118 0.31819615 -1.265918 -0.11208631 3.0509613	(R)-6-hydroxynicotine is a 6-hydroxynicotine. It derives from a (R)-nicotine. It is a conjugate base of a (R)-6-hydroxynicotinium. It is an enantiomer of a (S)-6-hydroxynicotine.
56600471	0.29395035 8.240126 -3.1974843 -1.8708713 -1.1595322 -6.9414263 -7.031016 2.9446044 -1.3101052 4.5315127 3.5596063 -5.240403 -0.34493646 10.533832 3.1870332 -0.9663134 5.2563562 0.86341006 -10.65344 5.1755567 -4.0195312 -4.0547523 -3.157071 -5.8948097 -1.6782774 0.7319459 0.73465395 8.591575 0.13382874 -4.762813 -1.1575861 -0.48261076 2.7086668 4.463959 4.493306 1.467546 1.1697296 2.68545 -2.0431244 -0.62258774 -5.1533813 2.9558842 5.339169 -3.323107 -1.492227 -4.8371725 5.0340133 -2.5158708 -1.4666934 4.643967 6.729694 -2.5673976 3.9095433 1.4512868 -0.17786139 0.6047268 -5.160318 -2.7774804 -4.7243996 1.1576326 -0.98258597 1.6651158 -4.314839 3.9246747 -2.6584585 0.66576797 -0.10472129 4.8628435 -2.1504252 1.0479089 -0.57658195 5.0253468 -2.7190142 1.1555502 0.5646837 -4.370492 -8.004808 8.651589 6.69376 7.284817 0.47001752 -4.1402135 2.0696628 2.7289371 -2.0941334 -3.258381 3.6421852 -4.8719215 9.007877 -4.850269 0.32720566 -5.2411146 -2.0643935 1.2602496 -1.5206466 0.351823 0.813897 0.588975 -5.538497 -2.4864707 -1.436704 -5.745067 -8.647245 -1.2203381 9.394611 1.8239563 -2.0807498 -4.8934116 -0.7143085 3.1153808 -4.248921 -3.8098366 0.14914522 -4.183839 8.310283 -7.165759 3.8997598 1.617896 3.6087034 6.4616184 2.1541078 -0.4551987 -6.7785196 -2.1213646 9.038706 -8.201842 6.964279 4.5687685 -2.3631003 2.053456 4.977971 1.6058223 -9.101941 3.0648491 10.41459 5.319355 1.1014858 -3.918213 1.1380931 8.519967 -3.45928 -0.54437625 -0.44345355 4.3152447 10.061559 -2.9373953 -3.9704568 2.1456678 -7.559023 1.9457223 9.343978 -4.089114 -13.258246 1.3793505 -0.9156708 -1.7631302 7.7069745 0.4386633 0.9793843 -8.385339 -4.874506 0.9673261 -6.34804 -1.3264394 1.1910957 -2.302216 12.510246 4.4963584 -6.45805 -5.6815925 -1.9240782 -0.23388955 6.4102893 -1.2234213 1.3726895 -4.6311197 3.8110278 3.6034021 -3.8231573 4.1825414 5.032145 -0.0066830963 -7.9127455 -1.8632268 2.1232004 -2.489083 -5.527939 0.9448432 -1.6650772 -0.8675199 5.266223 -0.3974699 0.6457322 -1.4978385 -4.4901586 0.11779998 4.1172433 -1.2419105 -0.32553613 3.10844 3.5766866 -9.354472 1.5817288 4.2214847 3.4088004 2.0368323 0.19310674 -3.402034 5.7410216 3.6455579 1.6354446 7.6258855 0.37316757 0.6593437 3.9474442 3.6469293 -1.6447616 1.6822736 -1.502677 -3.8895717 2.2973008 -10.767888 -4.2512727 -1.1581982 -6.0506625 -3.4192538 4.0563216 -3.205807 2.1713614 -3.7855003 3.8616602 7.035011 5.5867367 -0.4577453 -3.7414339 0.58555716 -0.6020368 0.0636915 0.59815776 -3.586704 -3.846462 -8.09273 -6.3890066 1.5608397 -1.3498772 -3.8448615 3.8739722 0.11507981 -3.1296473 -2.3737154 3.3989363 7.031859 0.5617961 0.7141988 -1.5737395 1.9828339 5.3504477 -7.045983 -0.033996463 -3.5683172 -3.4187748 -3.2100117 -6.3874903 1.9653789 -8.825497 -2.9310498 -0.35053664 0.8018495 1.035462 4.314205 2.0386403 -2.7546499 0.33504298 9.561058 10.831027 -3.063407 3.6183784 3.5242097 0.19186753 -2.8140967 -9.242082 -9.554316 -3.1621892 6.645143 3.3803706 -6.6729536 -0.13652587 -2.0311081 7.952047 2.1218476 -2.528328 -0.39167508 10.032689 -0.011661096 1.287621 -6.2556915 4.839216 -1.4775224 0.9654232 6.8716063	(2R,2'R,4R,4'R)-4,4'-dihydroxy-3,3',4,4'-tetrahydro-2,2'-binaphthalene-1,1'(2H,2'H)-dione is a ring assembly that consists of two units of 4-hydroxy-3,4-dihydronaphthalen-1(2H)-one joined at their C-2 position. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a member of tetralins, a ring assembly, a secondary alcohol and a cyclic ketone.
129626727	6.2377567 21.549446 4.1255293 -7.008938 6.9851975 -26.279379 -3.0659387 15.6634445 4.861151 13.209151 15.354208 -16.075068 -0.8210349 8.42878 5.149062 -8.110691 7.2245975 -0.8843273 -34.94089 15.122014 -21.180815 -18.99742 -18.625708 -17.933214 -16.91144 7.5395765 4.7776446 18.194323 -8.007485 -14.991483 0.3159231 -0.52752817 3.05342 16.938028 20.08809 8.814922 3.0323455 19.670918 -0.34589118 4.7318983 -12.681789 -0.19598904 -5.241595 -8.0543995 -20.192505 0.34191006 6.651547 1.2155561 -2.1098814 11.548125 20.747456 0.2769904 12.0826435 11.920478 18.778063 -5.5013223 3.7132418 -0.6989545 -7.9478836 -13.40542 3.5481453 -14.003089 12.972876 18.805605 -4.3636827 -0.45879477 6.041349 1.362903 5.025175 4.144579 0.35989565 7.3620024 -21.835499 10.079494 -1.0292057 2.9619746 -17.91507 9.851735 5.8537717 6.72742 -9.630358 -9.385058 -0.60044146 10.308738 2.2778785 -3.738785 13.502516 7.2127466 18.562464 -10.824062 -3.5331721 -1.6083499 7.1126943 3.8206873 -5.453325 0.57755244 14.267035 -2.6006432 6.1689324 4.0620246 10.918842 10.0070305 -12.7224 -2.7568605 -1.196887 -2.1745493 0.38120383 1.5219961 6.6934996 23.106169 -18.868778 -4.4772997 -12.698227 -2.600809 14.0344925 -3.7994692 -3.3427594 3.274736 14.493952 14.717729 18.344563 0.32767466 -26.99754 -0.912698 11.347659 -22.482393 29.478125 17.038076 -4.0016694 20.640717 14.99962 1.0804169 -19.168594 20.326876 28.17278 -0.051463 7.7885346 0.62424314 29.615171 15.863752 -3.0246177 -5.3976707 4.320716 17.620886 29.217712 -25.02827 -7.484092 26.828564 -24.140305 4.8626795 16.254068 0.31619328 -25.152912 4.9924717 -7.737874 6.1213217 21.51918 22.210802 25.492493 -11.92224 -15.426976 1.352972 -23.335342 -10.88396 9.0402155 -10.810522 32.252743 12.224352 -16.466953 -1.4110734 6.839858 14.200117 12.119998 -6.2230654 0.5323554 -6.59627 27.27947 11.702892 -4.701056 -7.3552403 1.6531386 -2.6933575 -8.192109 -0.5963067 17.055332 2.6403444 -1.9793093 -4.3322334 4.2637353 -0.042019963 15.903329 13.815678 3.1130743 -5.707785 -4.449523 8.096877 3.0785096 -2.5429006 -2.3477943 -2.3824363 -8.351786 -10.049259 13.032467 16.27927 2.9900503 2.3354726 2.38169 -2.892613 12.383373 14.038982 5.001197 3.9000378 0.7138933 3.0342176 1.0735078 12.886164 -7.8218055 8.013871 13.80585 -2.398992 -4.7196975 -7.9903646 -8.212052 9.661082 -19.770683 -10.288055 -7.193133 2.6994495 0.3168414 -0.31603903 0.054886997 13.004836 -7.890396 -5.6124315 0.072964296 1.8314743 18.758835 -3.6629558 -4.5532475 -5.4198503 5.665024 0.26275522 -0.2847273 -5.224584 13.298492 -1.9215834 1.2682962 -9.718738 -4.8272953 -0.17082009 15.119656 8.021106 4.687442 1.9367357 -2.7569797 7.427438 5.091062 -21.660633 -5.8068113 -1.9836599 -2.830243 -9.798356 -5.0224676 -3.2711983 7.3745675 -3.4609475 9.349779 1.8182136 10.754117 -7.410202 0.29816294 4.8292866 11.789655 -2.471365 23.23042 7.131915 -4.1812353 -13.8511715 1.2211423 1.6101061 1.0907171 -6.837504 -8.127654 1.3577143 14.586365 -9.875947 -0.14207472 -6.3820558 10.364571 -4.4814754 15.758386 -4.2585244 16.932974 -7.2813005 1.9456327 -19.688608 -2.1188626 7.927914 7.889194 7.652612	2-hydroxyoctanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxyoctanoic acid. It is a conjugate acid of a 2-hydroxyoctanoyl-CoA(4-).
50994221	6.435332 4.133549 -0.6238991 -3.291329 -8.572069 -3.5724509 -5.7405286 -1.5241349 0.7718131 12.147483 12.501867 -9.322766 -0.83781517 16.534878 5.7081113 -0.11849277 16.497568 -3.2933292 -12.445558 5.556487 -7.0743904 -12.651591 -6.595861 -2.097567 -13.504128 3.4784546 1.5147258 22.195065 -2.1813276 -8.516761 2.5419974 2.9346795 -3.2359362 9.711786 14.751248 2.2107935 -0.21196406 4.4391637 -8.221641 0.8093983 -4.6775165 3.2158122 14.761061 -5.3242 -4.2752314 -3.7561648 4.0838118 -1.9886619 -0.8618473 5.5605326 8.190227 -5.3123426 7.8611526 0.25835085 3.3420882 10.938011 1.2140528 8.033469 -0.9075043 -3.810621 9.19524 -11.547987 -2.713571 17.220343 -4.050011 -5.851177 5.3511868 4.512608 3.9676907 -6.3164763 -7.1163187 2.6515887 -11.367538 -0.11777958 5.7413473 -3.5312085 -2.388336 12.858765 5.429314 4.813473 -3.418283 0.6932767 0.15290785 10.460456 4.5351152 -7.0786858 3.9835808 -6.693228 15.574275 -4.8270755 4.1797814 -3.3668745 -0.504258 2.3851097 -0.48495644 8.376443 0.7448364 6.8459463 -5.204682 -2.0970552 2.391462 -10.6347885 -5.4266996 2.0488942 3.7927017 7.335436 -9.725983 -8.230026 -2.1939993 11.817785 -12.015458 3.0237355 -1.6555064 -3.7369635 4.2345204 -4.3109655 -2.5624177 -1.1114248 7.1578207 10.8456335 6.1464925 4.0321517 -0.8677288 -0.91148925 9.868595 -16.607655 11.929607 5.424788 -6.1611485 12.113292 4.5296106 -1.0387108 -11.327797 1.1117254 8.689132 3.8436737 3.2596571 5.2121506 12.119756 8.284697 -10.328991 -0.24383155 1.6201826 5.9633846 4.4231167 -13.5067625 -8.378583 5.8807178 -7.4752226 -0.70085514 -6.872892 -6.6722355 -10.913342 6.898433 6.5184035 -1.9720676 1.6568791 7.5506673 11.030442 -5.269656 -5.0591073 4.486225 -5.816515 -6.5695896 -13.223745 2.2477992 9.79693 5.4676404 -6.8730073 -4.372639 2.8724554 10.386972 -1.2478104 2.430067 -2.3710089 -5.3313055 1.1121049 10.085223 -3.9029799 1.2092259 -2.6467447 5.6415005 -7.404398 -1.0818785 7.5688167 0.6585033 -7.600192 2.365344 3.861452 3.9577634 7.270313 6.8308015 6.0976024 -9.791898 8.5447 2.830042 8.197445 -3.0920968 3.53724 5.1902604 4.5614 3.427341 7.2500076 8.928655 2.8798919 5.3540606 5.5161552 -3.412121 4.872629 4.3955956 1.8297696 -0.34146103 -8.108656 -8.0965395 2.6334562 2.592145 0.98382115 -0.61190057 2.8114953 2.5570354 6.9692287 -6.003825 -5.9070773 -0.4723696 -1.8287278 -10.159232 -4.6874585 3.0656571 1.2963902 8.9626255 1.189327 3.3392043 4.9961495 -5.8075566 4.4564857 2.5908537 5.240296 -1.2315439 -2.8572106 -13.823882 -6.8972507 2.447771 -3.2348974 0.5420908 -6.874652 1.8807541 -2.4510195 5.823273 -5.7900286 -5.0580783 1.9533061 4.4785953 -0.90946966 2.5400546 -0.5648874 9.118638 6.025194 -3.8930345 1.1214831 1.7394067 -8.268808 3.523893 -8.317762 -1.0463417 -3.6013863 -4.0457854 5.969949 -0.99629563 6.520339 -3.6969132 -0.046277598 -4.055193 -4.5953794 10.625557 8.632295 -2.0079064 -3.1670473 4.29962 -0.06453279 -7.6616526 -15.399076 -0.36649907 -4.091391 2.1196558 1.8416028 -4.8470263 -14.02755 -0.7478334 12.282118 7.108783 7.5321693 0.22655311 17.222715 1.1886499 -5.978275 -15.335717 0.11938238 0.16267529 2.1118722 6.4293528	Cornusalterin A is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, an ether and a secondary alcohol.
148386	0.52990794 5.990316 -1.3043225 -5.1412945 -1.1098689 -7.210556 -4.3568125 4.6456633 -2.2267263 2.0231638 2.9662762 -5.9874935 0.7188967 0.80164236 0.4563387 -3.2056212 2.0480475 1.080454 -7.739586 3.4976833 -4.1878266 -3.2032 -0.36089495 -8.237235 -0.754816 -0.5125522 0.72966737 5.697558 -3.895863 -6.4296503 -1.3004588 -3.8847787 0.19161499 5.476466 2.6499822 5.4462485 0.49966443 6.0889297 0.11798879 4.6869874 -3.9829772 1.7820654 1.0929412 -4.2131276 -6.130189 -0.976766 1.4405351 1.6024823 -2.4187603 5.119409 6.7823296 1.447257 2.1892755 5.4052634 1.2854795 -2.772004 -0.53809845 -3.034808 -2.1309376 -1.0825074 -0.46718782 -4.868055 1.1908607 6.1672163 -1.8514123 3.4505076 2.20081 0.43567127 1.9747404 2.2846053 0.60117227 3.2095513 -4.5360856 1.1210089 -2.6241174 -1.4839398 -5.3586493 4.7675195 3.670855 6.007184 -2.1815639 -3.482286 0.30825 4.077683 0.6781144 -2.842362 -0.24198002 2.080961 7.8154373 -1.9451188 -0.022492196 -1.0194888 0.81171405 2.6218517 0.48709327 1.1170282 1.8500292 -1.5283548 -3.340327 0.3250773 -0.47351563 -0.45049363 -4.912997 -3.284213 -1.1330172 0.6751399 -1.5657291 -2.942722 -0.012999833 3.488142 -1.417728 -2.5548608 -6.0932336 -1.2246872 2.65741 -0.9793032 1.9207851 4.35544 2.257496 6.0769696 3.495675 -0.07148948 -5.1499944 -1.8598436 4.3660626 -6.228407 6.277838 7.0771623 0.528713 1.4701846 7.4305677 -0.22221273 -6.5532346 4.490858 5.6566615 1.6092206 -1.3853225 -1.3418909 8.18114 3.4377093 -2.6595051 -0.76201546 -2.2019532 3.4661484 9.3469515 -10.5911255 -2.578398 4.285828 -4.532773 2.6628327 4.1731887 -2.7445002 -8.852992 2.1445215 -0.15463471 0.54789764 6.1998844 3.6203706 6.6650333 -4.3292007 -7.336245 -0.4959242 -3.567659 -3.4851444 3.7080593 -3.981822 10.317495 5.0606675 -6.877361 0.4930509 1.9544731 3.105281 3.9803014 0.927318 0.20194055 -1.5215491 8.876721 5.14583 -6.62932 -5.877317 5.7621794 -1.5526338 -6.4233418 1.4248712 4.8000765 2.3119023 -5.1234975 2.2555594 0.68068445 3.611744 5.216978 4.0518327 -0.11516319 -1.9859133 -3.4424012 -1.8523864 4.2643757 3.2087402 0.52260506 -0.81916076 -4.889556 -4.0315146 1.0110446 6.1096478 -0.635351 -1.3158464 3.2488756 -0.47320244 4.8510084 4.420095 -1.5926625 2.9488063 1.977413 -2.3675675 5.184333 0.38361043 -5.3601837 -1.702911 5.315644 -2.3165667 -0.6059139 0.5115634 -7.524248 2.5875275 -11.031128 1.193336 0.16504198 3.029351 -2.0509367 0.8028895 2.3041189 5.9203653 -2.8631687 -3.5392127 0.45249015 1.5325534 3.9730377 -0.27500623 -2.3182924 -0.7716151 -0.5973682 -1.348639 -0.6239294 0.61237776 0.692209 -3.9178545 2.5607586 -0.14751208 -4.7936244 2.2104008 5.4821057 2.6049662 0.30829248 -1.440822 -2.41643 -1.287165 4.7779026 -4.4459233 0.1816141 -4.1307306 0.6543257 -3.993243 -2.9383519 -1.0108454 -1.2698178 -0.91596305 0.4419598 -0.77212995 3.3635716 -0.80721295 0.78646994 -1.337603 3.4493403 6.3217864 6.7664633 0.811448 -0.6528751 -0.121668026 0.27241814 -1.3314686 -5.5629745 -2.2117145 -0.6274648 2.616721 4.9116817 -0.6210494 3.1162982 -1.9938792 4.124078 0.2821154 7.1452928 0.41841367 6.3488665 -3.305155 1.3771858 -6.3358603 2.148035 -0.8721937 2.8358443 6.3111963	Mono(5-carboxy-2-ethylpentyl) phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has a role as a xenobiotic.
53239760	-0.17724425 24.283226 3.3737748 -41.096172 3.6390738 -46.346222 -6.161324 21.45886 -12.366953 7.693482 14.545039 -31.877123 -2.8444574 -16.576685 -8.257636 -23.601637 3.2609317 -5.42465 -39.614605 23.974688 -34.584846 -31.798298 -24.010284 -37.419937 -18.059816 17.851736 26.520195 20.195992 -17.485662 -34.897808 2.6454372 -15.853664 4.6738195 36.68696 21.791801 19.780083 -5.683567 29.012312 3.0298362 41.093525 -20.494831 -4.418206 -6.576314 -0.5482895 -46.445065 -0.995556 -0.7344798 13.855079 -13.865888 35.453827 25.894672 11.853012 9.714998 20.362572 29.382164 -4.7730474 22.51891 9.858916 -5.089575 -15.212856 1.2697169 -19.211464 32.336086 18.763494 -25.829075 17.034847 21.876097 12.817758 1.979217 3.2422833 5.592617 28.936363 -37.50851 5.0288444 -18.951376 -5.259926 -28.543007 2.53613 7.2254515 30.506044 -41.966984 -29.798674 -17.94593 30.326954 27.10469 -17.594778 5.338395 24.172604 32.874573 -3.6040647 -7.2750683 3.1008277 -6.3488507 26.276915 -5.6878996 2.7703927 7.523342 -6.933509 -15.702836 11.061942 17.009155 8.278726 -28.236048 -19.13698 4.45182 -11.946586 -15.466351 -3.1860247 -3.2299075 35.290104 -32.12372 -12.944686 -23.974394 8.318209 17.473244 -18.515162 5.727911 24.120552 12.194815 31.9483 22.390205 -3.812864 -26.578012 -3.5735445 20.8299 -42.65651 53.126022 46.005653 -9.244061 22.043211 44.75453 5.0183725 -31.624369 40.470562 39.871693 -10.367317 -7.770158 -4.6306705 63.510487 7.1868887 -7.724297 -15.465544 15.080643 32.821716 45.488968 -49.288067 -13.807075 35.70068 -39.527744 1.662359 18.594913 0.42588943 -19.54512 12.400906 -7.8927784 0.10105433 43.137314 24.78779 43.47915 -20.053219 -54.27118 -0.50445443 -26.178226 -29.289469 13.088477 -34.054607 60.423805 20.650324 -27.385334 3.0464768 -10.537807 22.558096 16.940893 3.290224 -1.2948673 -17.335966 52.072327 47.281 -47.91243 -52.005833 25.130964 -6.98172 -24.166151 18.716421 29.526789 14.743215 -7.880781 1.9721438 15.903211 26.653673 41.958656 31.444744 9.193254 -18.011896 -17.016216 7.0180964 15.424993 18.16257 9.777073 -6.737093 -20.52799 -18.519875 13.852666 30.775045 -3.4768386 -11.85731 20.21997 20.006086 18.078995 26.34637 9.3183775 2.5869079 1.869264 -10.518172 12.344032 20.800732 -35.977448 -6.0056896 17.336143 1.0913287 6.3050327 14.594741 -23.162241 15.766091 -41.425983 -0.68387794 -13.802903 12.775377 -29.370527 21.460129 -3.3638785 5.778849 -37.899757 -16.33686 13.094523 17.272396 30.215988 0.43849543 -9.245387 3.9959674 16.917765 1.1813148 -9.253376 -5.1779075 14.867593 -17.540163 0.3504616 -6.6867566 -21.505548 12.462012 42.467274 14.598463 -4.419504 18.021662 -11.953767 7.013653 37.18962 -23.345413 6.232852 -10.792727 3.9988935 -33.660236 -5.5378895 2.4415455 9.913113 0.80348176 15.898596 20.787514 34.590034 -18.534039 -13.861702 6.9827924 18.736546 20.06404 40.21546 -0.8162065 -10.769674 -4.9284644 -12.060306 -1.5618662 -23.157974 1.3779539 1.5374693 6.122496 33.652714 -6.2010193 -0.59621 2.439126 21.51273 -12.6104355 48.51652 -12.665314 33.503548 -12.411237 -5.7871213 -42.841835 8.131925 1.2418475 24.903492 18.807137	Gly-Gln-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
72193664	-6.855621 11.061191 4.360019 -3.9011343 -0.9635523 -30.63445 -11.0096 -0.18108165 10.068533 5.06269 18.177713 -21.3796 -5.8714767 29.219936 17.551142 -3.0140355 13.243097 -6.315041 -42.19855 21.702877 -8.491598 -18.675188 -4.8400044 -15.141104 -9.940529 1.527844 -0.5464978 21.58452 -3.306648 -8.654272 4.6850314 -3.0682077 10.42646 14.815008 17.346409 6.9237823 -2.9624217 12.583701 6.3939104 -3.8505406 -10.34364 8.364044 -7.670269 -13.348752 6.4874115 -8.165824 11.514588 -5.363946 5.076744 25.837566 17.323206 -6.1382933 11.296787 7.319373 12.265615 4.047051 -12.199079 1.9764905 -8.52228 -4.6132526 -4.4856415 -9.838511 -7.2938786 10.886646 -3.3217475 -5.1547155 5.5795197 5.0586143 0.8443287 -1.0285163 7.312322 1.3045932 -9.731147 7.470173 -5.0959415 -10.302461 -29.090656 30.576527 12.105168 16.66118 -6.9002237 -14.663195 -4.7234206 2.9072266 7.6536827 -3.3466535 -0.051439106 -3.9211254 24.93509 -10.645225 -5.6610074 -10.88735 1.936748 1.459197 5.7209773 -3.1843462 12.382063 2.8207436 -3.8388748 -2.491699 7.8094335 -14.105692 -21.499878 -4.0365367 11.639732 9.330492 1.2529705 -12.181639 6.891727 4.4501314 -11.534444 2.216903 -4.561534 -3.886585 24.58812 -11.714347 -3.964352 3.7982872 13.299159 14.785304 18.807896 1.100766 -14.253685 -6.775652 17.44035 -31.428251 23.41396 15.119078 -21.425776 9.844976 2.9776921 4.0236483 -23.13808 13.768561 35.15058 14.584083 3.1548164 -7.7898364 17.728354 25.106615 -13.537604 -2.980425 -1.9914064 8.864691 34.712948 -19.817886 -9.791507 12.525994 -17.18509 4.5520086 20.860847 -1.0085881 -31.06523 7.753347 -6.362025 13.632803 23.18514 8.532728 19.464464 -17.677122 -23.407509 3.0674956 -8.537376 -5.509529 24.494476 -8.218803 38.476376 17.872831 -12.6321535 -5.200189 9.581034 14.946181 15.2897835 -5.5021 2.5010703 -0.060821936 17.949677 13.549327 -9.852661 3.2090137 -2.3861475 -0.6858783 -22.31165 -7.1767898 8.349933 -8.6187725 -8.471342 -0.5810007 1.3621496 1.6950818 10.634362 1.4915876 5.7877707 5.9951067 -7.1896195 6.17712 8.017056 -4.851319 1.0690745 -0.69790286 5.0306134 -9.208447 8.793355 15.0906925 2.811303 -2.1843286 -7.0620213 -2.3587809 6.340674 10.509569 -3.726441 6.7134404 -5.048862 -5.3103127 3.5541844 8.712678 -2.592543 8.878506 4.3314066 -9.3043995 4.5266814 -13.123833 -11.565234 5.6490183 -12.799968 -10.438338 5.0313435 -2.3314474 6.758103 -5.368737 7.6722407 19.902285 4.868353 -5.370962 -8.304119 0.22665471 6.800375 0.2262958 -13.196916 -8.338096 -2.7495694 -11.05854 -6.964487 -2.6244397 10.133952 0.678728 6.2985888 -6.854768 -6.6210604 0.76403475 1.8750592 12.209707 4.708233 4.142175 -0.5103048 5.7323427 2.7894242 -20.735783 -2.8127565 -7.6972733 -7.9007993 -14.755143 -6.512908 6.8688765 -10.133364 -1.7412076 2.712169 4.6142836 6.3466244 6.693398 6.108584 -7.650091 2.3026896 17.263706 27.323885 9.154579 7.1851783 3.4754786 11.605708 2.2087498 -15.676105 -12.476714 -11.887957 11.31384 18.880861 -12.628453 4.0850124 -5.3476596 20.555302 5.0617857 3.3183548 -1.6262296 26.79658 -5.946336 9.665051 -16.758469 -1.6095247 -6.8410225 9.8952875 13.628278	4'-O-beta-glucosyl-7-O-(6-O-sinapoylglucosyl)tricin is a glycosyloxyflavone that is tricin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively. It has a role as a metabolite. It is a cinnamate ester, a monohydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and a 3',5'-di-O-methyltricetin.
86311107	-0.83837783 4.3479633 -1.5848318 -3.011796 0.24770483 -7.8877835 -3.827053 1.5110211 -1.9072416 1.2238994 6.768479 -6.2457848 1.9034925 9.060493 5.100825 -0.4010465 5.690384 1.964317 -10.484096 3.7318158 -2.0561142 -7.5177236 -0.28033155 -4.1642966 1.8171798 -0.86050534 -0.8926303 7.30546 -2.1255941 -2.5338564 -0.7282797 -2.4071317 3.512671 4.037231 0.22531958 2.9600527 0.88646096 3.1620276 -0.65008485 -2.7164667 -2.4816456 1.7177595 2.9728656 -7.052974 0.8636646 -2.4811466 6.567648 -3.0556898 0.3037502 4.9838786 5.7102437 0.052995563 2.2874258 3.032104 -3.0736537 4.6646266 -7.134706 -2.4900632 -2.275756 -0.61208487 -1.2689873 -1.6019464 -2.5533736 3.018264 -0.8630498 -1.7804034 1.7197174 2.5682304 -2.978194 3.929489 1.9438484 -0.13589782 -0.074845694 1.2826455 -0.32055274 -3.848918 -4.391944 9.708528 7.1522307 6.597564 2.0192344 -3.9899223 -0.09380686 0.76531523 -0.09688545 -3.1830597 0.9208354 -3.7693567 9.301551 -3.620685 0.5184304 -5.652951 -2.7119033 -0.010599601 0.032138407 2.9898136 0.75001556 1.6331222 -6.8253007 0.42595032 0.15708178 -7.798653 -7.9747887 -2.1393654 6.3640404 2.2844553 -1.1345844 -4.517396 1.2850122 0.13896123 -4.506036 -2.5081296 -0.6367649 -1.0892304 8.34161 -3.7756617 1.958873 -3.405982 1.9277471 6.577098 1.9758134 0.32580277 -5.9709477 -2.112439 8.585667 -6.844004 3.7009745 5.4165034 -2.0548058 2.8545396 1.4868866 0.79933524 -8.135593 -1.6429842 10.615201 6.295767 -0.8359735 -2.3639688 3.6409316 6.883605 -2.3484411 -0.8476861 -1.5285912 3.8174756 7.9667425 -6.0912323 -3.4963427 0.16044834 -5.9075418 0.12398142 7.1759105 -2.9875352 -13.010184 2.8256748 -3.3223996 2.2299933 4.9731193 -0.07666646 -1.9458506 -7.289525 -0.67995113 0.13089354 -1.6573889 -3.564954 5.3057804 -2.0764003 11.419655 3.504417 -3.0067563 -6.5964274 -1.5271837 2.520143 6.163844 -3.0161588 1.1446973 -2.2582285 3.6516788 -0.2997792 -4.3169966 4.949719 3.1235597 -1.6979363 -10.139627 -2.6498108 3.7655165 -0.85729426 -7.0223026 3.4376948 -1.0068299 1.6490397 5.5630383 -0.57354015 0.41158855 -0.79636574 -5.7395444 -1.0589967 6.7237782 -2.0639565 -1.4868717 -1.0230256 2.009216 -8.511191 2.2534747 3.4275885 0.7391809 -0.38610798 0.3017232 -2.3381271 5.386586 2.8390043 -0.27291507 6.1937876 0.11834354 -2.9158626 4.616431 0.20094714 -1.367974 2.8904386 -0.92285997 -1.8323296 2.8543062 -8.368016 -4.535192 -2.1261415 -5.31428 -2.486052 5.0018826 -2.7638638 1.560615 -3.6384223 4.372581 7.628974 3.8866153 -1.9495842 -3.5181031 0.1791017 -3.3161335 1.3891141 -0.26490992 -5.3663974 0.3766577 -4.974569 -6.4374294 0.9529396 0.2994269 -3.7820642 1.2901627 0.1319523 -2.9280844 0.2815691 2.5618382 6.8279653 1.2627218 1.7025516 -3.8052287 -0.32049096 3.323615 -4.19819 0.9073606 -4.946792 -1.9644369 -5.2520947 -5.384589 3.9754448 -7.1185236 -1.3920356 0.61537254 0.26562124 1.1507752 3.0352697 3.8649683 -2.7682626 -1.0903385 11.127455 8.325758 -1.9946089 3.6029325 6.4672427 0.28207615 -1.512295 -10.113829 -7.59478 -5.249708 6.865553 4.7337346 -5.1381483 1.4015973 -0.12801215 8.245587 1.9451946 1.0562547 -0.065817505 8.586746 -0.373864 0.48753422 -6.0104427 4.241145 -3.74873 3.3766592 4.911376	(2R)-2-hydroxynaringenin is a 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one that has (R) configuration. It has a role as a plant metabolite. It derives from a (R)-naringenin. It is an enantiomer of a (2S)-2-hydroxynaringenin.
40473161	3.6533768 7.9388347 -0.34407866 -4.6417513 -0.6133299 -6.7837324 -4.3047442 3.7561712 -3.5571973 4.618772 4.2564425 -6.4232955 -1.1542311 3.0668354 -1.0669082 -2.1219966 3.0698578 2.294059 -11.219748 3.3124647 -6.3811474 -8.032067 -2.8684065 -9.377146 -4.4568663 7.142808 3.3144515 10.442177 -2.918799 -5.739209 -0.53826976 -5.471999 -0.41938156 7.1467943 9.9231825 4.3629045 -2.6390347 8.856411 -4.0291386 4.686661 -3.0796776 -4.9255185 3.0870574 -0.013955176 -8.42383 0.08727731 -0.6403179 1.8786938 -1.004241 5.823476 7.0141354 1.7954137 6.4015894 4.389796 3.1701846 -2.3660693 1.8260921 -0.27107376 -0.52905893 -3.055585 1.1433158 -8.110512 0.51150197 9.126667 2.608331 -2.2377818 1.4023105 1.4483967 2.6231906 -5.7314787 1.6006937 2.4787588 -5.5165925 1.465683 -0.30481645 -0.8550931 -4.292347 6.9800906 2.0033484 1.7897612 -5.430657 -4.2028785 1.2382436 5.865859 2.340733 -2.7789078 1.3621938 0.61949366 9.0376835 -6.032817 1.9703225 3.881709 3.9736938 -1.19315 -1.6791905 1.9061314 -0.39576116 0.00066918693 0.7723305 1.3763739 4.320759 -0.29762787 -6.694361 -3.0062766 -1.5717503 4.5077977 -2.2464516 0.85806036 1.6274031 7.716558 -6.362305 0.2475394 -6.00453 -2.1026716 3.580533 -2.5843523 -1.5325977 3.8707743 5.7111225 7.333831 9.490823 1.8713951 -4.9225693 -1.1932541 4.860515 -12.747962 8.160304 9.227145 -3.7146318 5.53498 9.012924 -3.0865076 -5.9775114 2.919552 8.979309 -1.3378369 4.4986567 2.3399503 11.249197 3.3039215 -2.8317883 0.24161199 0.17177427 7.0323505 8.618281 -9.784089 -3.9784782 8.1940565 -5.7834086 1.6446437 1.8946149 -0.30801618 -9.206153 1.6933899 -3.0831375 0.797148 6.627513 7.7741423 11.059344 -3.5235693 -11.419223 3.7515972 -3.622818 -6.310564 3.9130201 -2.0775077 7.518646 6.7495804 -5.2749095 4.2564807 0.31501013 8.607833 0.26431343 0.55664647 -2.1101084 -0.19223495 9.39966 6.260533 -5.837498 -6.973077 2.0775554 1.3345118 -8.222494 1.2277588 6.059042 1.6178339 -2.5895884 -1.2997403 4.8341603 7.2772613 4.0901055 11.140022 -0.058787048 -1.1696819 -1.2446038 4.528287 3.8426769 4.8614187 3.7615097 1.3050075 -2.2147086 -1.7076232 3.2497578 4.018135 2.9352098 -3.1091425 0.6748268 -2.1985567 1.9853272 0.7790297 -0.34615913 0.50571966 3.5552275 -7.4339366 1.9051917 -0.37450927 -4.016915 -4.870262 3.207447 -3.9627733 -0.7271701 2.37864 -3.451618 5.567354 -12.402814 -0.75683373 -5.322618 1.0393414 -5.060486 3.4832292 1.7113101 0.66908497 -1.2401422 -3.110697 1.279125 -1.0841008 8.923434 -1.2692324 -4.2068887 -3.6177254 -1.585342 -3.1283116 -0.059162825 -2.3367758 4.5389223 1.770816 -0.058849186 -0.2099795 -3.253258 2.9889565 7.2652235 1.4072336 -3.011756 4.053856 2.0281765 -2.0459564 8.739124 -5.520783 -6.6517024 -3.243966 1.7349496 -5.163001 -2.172101 -2.8053546 1.7983938 1.4206455 3.988044 -4.8633842 7.158135 -2.2512097 -3.3526947 -1.0654978 1.2170022 2.663751 3.162016 7.7176604 -0.4467625 -3.1893468 3.3612628 -4.396619 -6.595617 -0.1459629 -2.0583804 0.007186711 7.231915 0.086770326 -1.6410031 -1.669287 7.7256436 4.2938795 5.5194936 0.6042751 8.741345 -1.606593 0.71211016 -7.9670815 3.912864 -1.2588655 4.2778764 4.966519	Prostaglandin D1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin D1.
6432426	1.0279315 5.7593412 0.22431411 -3.0688622 -5.8280187 -12.602568 -1.9140053 0.526689 7.4280567 3.9831848 3.663241 -0.24720404 -0.44413662 2.2414243 2.2966526 -3.614013 3.9440012 -3.4696054 -14.303446 3.6448815 0.92319435 -9.642066 -5.598137 -3.1612186 -6.9573364 -5.43215 2.6551027 9.843639 0.1956695 -5.662424 1.6830823 -4.1781044 -1.486115 4.946995 9.651177 -0.36365426 -1.8188969 8.281215 4.6597304 -0.5394855 -2.350935 11.115516 0.23250869 -4.9289193 -2.841304 -3.9428425 -1.2055882 4.1722546 1.6852235 11.242335 8.2850485 -4.019827 4.3709216 4.4126515 9.152289 -1.3084269 -2.6390593 1.1662859 -3.7762387 -1.5580759 1.896213 -3.1481514 0.11507077 7.88467 -8.044732 4.8519764 6.6463313 -2.4722588 4.8935256 -0.41793647 0.9986576 4.895279 -9.515702 3.8128304 -1.2615676 -2.4481862 -15.782859 6.9580956 1.0723432 5.0852504 -9.339218 -3.4561784 -2.8315754 5.2405195 3.8945389 -4.5157375 2.6182294 0.582436 8.701505 -3.0275826 -3.3423493 0.5860019 -0.1797274 5.4842095 -3.5659502 -3.1647587 10.247634 -0.13292545 1.370015 -5.7595015 5.661621 -3.5499766 -7.8970904 -2.1689258 -1.2272984 2.5111377 -2.1838062 -8.386775 0.32320207 6.0199313 -2.2863722 0.653037 -3.2940648 -0.95433325 8.580793 -3.02634 -0.6612988 7.028696 6.0278444 5.606073 1.7439514 0.90178084 0.12789279 -3.3526845 2.5669868 -14.395883 12.5566845 7.732848 -2.4291854 8.518047 3.8602266 2.0961852 -11.681862 11.765062 12.765144 4.3318696 1.2962148 1.5047069 12.97472 10.756388 -3.9268484 -2.4720106 -4.6731224 2.98529 13.067729 -14.188393 -2.4061537 8.517373 -6.9575324 -0.12008564 1.233984 2.8103638 -9.706912 2.7500498 3.0078475 2.851534 9.082733 7.649703 14.481329 -4.293749 -15.853362 2.2554789 -3.293058 -5.2228637 0.58144563 -3.2134302 16.335482 10.207941 -14.431709 2.5534654 7.7492285 12.626661 3.5030541 6.2638755 -3.687695 -2.0801766 9.583486 13.559511 -3.9342015 -4.9239044 -1.6869278 0.7343238 -10.398736 1.1759453 -0.70529145 -1.4535018 -5.2641954 0.7380923 1.0669981 0.2657039 5.652093 6.8918214 4.8692 2.301398 4.717616 -0.16198504 7.61496 1.1417791 0.6256817 4.3731008 -4.8838453 -2.3322072 2.3820615 10.653594 1.4011564 0.09157298 3.5532322 3.13939 3.0546858 7.160708 0.50703025 -5.228765 -3.3635063 -6.176268 -1.0135478 7.072692 -2.0489593 -2.14616 5.99455 2.7125297 -1.2200466 4.8261967 -5.695377 5.942275 -4.392308 -0.85951155 -4.980128 6.365317 2.058633 5.434635 3.910286 5.284294 -0.70936793 -2.7612047 0.9471401 5.3763285 6.5928774 -1.9360893 -10.032849 -4.909253 -0.36272642 5.4264164 0.477219 -1.133297 1.9759448 -2.270516 1.523581 -1.1380177 -3.5128837 -2.6354454 2.5429342 2.4134796 -4.1578093 0.8389512 0.1712568 3.6186175 -2.597162 -5.662936 -0.16585083 2.2393944 -1.8986108 -4.5104055 0.6953373 -4.427272 -1.981657 0.63662213 -1.8045267 4.3794646 4.8593636 -3.3554025 0.08280556 -3.213287 2.9650292 6.964209 5.986125 1.4407178 -3.6697676 -4.7537746 3.3666353 2.8575606 -6.799188 0.2688609 -0.97080696 2.0422802 3.3172133 -4.7835445 1.8100975 -4.330016 5.4767227 2.0145857 9.113924 -1.8139675 11.169869 -2.6286614 1.7269888 -13.5964575 -2.6321433 -3.18964 3.6498814 4.279999	Penta-O-acetyl-alpha-D-galactose is an O-acyl carbohydrate that consists of alpha-D-galactopyranose bearing five O-acetyl substituents. It has a role as an insulin release inhibitor. It derives from an alpha-D-galactose.
129626824	6.5900207 6.198446 -1.6647038 -3.2695665 -5.311916 -8.59432 -4.1425714 0.9916876 3.1080942 8.694914 5.1468954 -6.6838875 -2.6216607 9.3636 0.093940645 0.33193138 10.26539 -3.2384865 -11.311765 6.276792 -8.519214 -10.787215 -9.039641 -2.8438525 -9.121758 3.528495 3.36452 15.345682 -1.1979631 -7.4713182 -0.22991352 0.1439304 -1.101213 8.403247 12.273991 -0.22072247 -2.5824313 5.6886272 -7.00693 2.0686817 -6.8956985 0.62545043 10.2164 -0.74268293 -4.283923 -2.3151393 2.6898828 0.06089595 -2.1950655 6.387854 6.7235885 -4.2470922 7.3940005 -0.31088704 4.2202015 5.6083584 0.96738815 5.381773 -2.0029194 -0.9239704 6.9840937 -6.930471 -2.8933668 10.953718 -4.453377 -3.1787472 4.0387707 6.151764 2.7399583 -6.0118303 -4.140742 4.767411 -8.319124 -0.2929817 2.9992025 -6.2866545 -5.090234 8.519566 4.043634 5.0701804 -3.7003748 -3.91552 -1.8862182 8.135093 2.2816854 -7.41809 4.9875126 -2.4571784 11.499713 -5.4178953 3.7633183 -0.43746656 -3.2406754 2.1128912 -4.7183685 5.5234966 0.44953844 1.3728496 -4.285049 -3.2421079 2.1846116 -7.8841953 -10.197278 -0.44674364 6.5962143 4.909553 -8.159601 -7.0095544 -5.637757 8.985367 -10.15264 1.8316637 5.061784 -0.4746624 8.147171 -6.6615286 0.13385227 -0.163571 7.196047 8.080213 6.054795 1.7694182 -6.2800145 -3.0025315 7.0800605 -12.335434 11.270374 5.520888 -6.0349264 8.15698 5.586901 1.3366284 -10.001565 3.2490945 10.536894 1.647973 6.957626 3.696338 10.245592 8.778321 -6.4474645 0.8991227 0.9477271 5.773325 3.8478584 -4.2815523 -7.7766223 7.3002934 -5.6133175 0.61355484 -1.1560014 -1.365143 -9.28162 1.1674851 3.792725 -2.752228 9.209678 4.935716 7.9158416 -3.7487047 -10.833785 2.0531263 -7.6168704 -5.1392264 -10.651732 -4.356747 11.3014965 4.0785284 -8.347592 -3.1318731 -1.0546538 5.3994064 1.8856161 2.3044906 -2.860743 -3.7074268 2.869641 11.290385 -2.3908827 1.0326378 -1.4994564 5.7029247 -7.776066 1.0832527 4.565159 -0.10522948 -1.3162725 -0.88605905 4.2125025 4.8465853 8.359914 9.103047 4.730533 -5.752595 0.879877 4.7250676 7.3037186 2.5614033 2.6942084 3.768895 2.612871 0.57304764 7.168824 9.147731 4.9838014 4.4837475 3.687297 -0.6783032 3.0878048 6.567471 1.4089934 -1.8037921 -6.4775314 -6.1549826 1.485298 3.0578575 0.29075894 -4.630778 -0.846108 -0.66944313 3.5224147 -7.1096787 -4.259799 2.7008388 -2.5605068 -8.739531 -5.0525665 1.4990827 -1.5465994 5.1662736 1.681018 -0.5226609 2.7565322 0.4284392 1.6493795 3.154316 7.251761 0.007199645 -0.89963317 -7.943296 -5.090906 -1.6399151 -4.6864934 1.915111 -2.8252916 -0.8408218 -1.139163 4.97473 -2.3325458 -6.267083 6.024912 1.4730021 -4.564612 3.5660198 0.22848386 7.8447914 7.023879 -5.247286 -1.0373102 3.0298846 -4.7254024 -0.16095516 -3.72554 1.4019786 -4.241795 -2.7350535 2.2596993 -3.0968475 6.5979075 -1.7664045 -1.7526762 -1.8576148 -1.1641248 6.845446 9.469663 0.8908427 0.45467973 -3.0082183 -2.7121387 -6.701819 -8.725412 -4.08051 0.81228083 -0.31187865 2.9593616 -9.280332 -11.038345 -2.694739 11.084309 3.4697123 4.292726 -2.3528864 15.006868 -0.69347984 -4.6941133 -13.436544 2.143175 -2.8570304 4.103133 5.5929904	3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate is a cholanic acid anion that is the conjugate base of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid.
25202130	13.071909 40.6494 17.123384 -33.830486 2.791281 -65.149185 -8.603105 25.72743 2.771379 23.379131 27.77806 -42.613586 -15.7698 -2.7230465 -0.9395348 -16.997658 7.2063766 8.30197 -81.45173 28.819576 -44.34039 -55.036945 -26.242798 -59.715084 -29.790728 33.42657 10.870137 51.791695 -21.132034 -35.74505 12.490928 -33.26321 -5.4997764 45.138554 64.52947 20.031584 -27.144178 77.150375 -11.453081 28.613485 -41.752987 -18.994402 0.6738 -10.984105 -48.994884 -5.3737288 -9.03771 24.677212 -13.6751995 66.3192 54.325214 4.772595 42.76518 25.286682 48.0641 -23.9495 3.5854368 18.150288 -13.489731 -15.74358 9.333942 -60.74357 9.986076 70.65597 9.312055 0.4140022 14.935009 0.7071517 20.355122 -21.599867 -3.5003848 4.948092 -48.47217 32.203163 -8.272425 -6.6629853 -43.32456 47.695194 6.6407785 18.335257 -53.541622 -28.299868 -8.172793 31.26603 21.18597 -16.65045 35.88272 21.74135 67.92779 -25.851881 10.404143 23.928944 14.581801 5.6145973 -11.272441 -1.7717108 29.530418 -3.3787582 18.88542 13.582993 45.88593 14.978591 -50.388813 -11.654362 -14.024625 23.161905 -0.0644926 -0.13285454 12.197434 54.21969 -39.275837 24.81319 -25.066402 -2.072885 47.05782 -18.332937 -16.079727 23.979301 52.285423 44.356674 62.541027 18.888744 -59.60605 -14.16995 32.578682 -94.50645 65.33493 67.82961 -19.676369 41.146667 46.366165 -11.880671 -52.546043 53.739315 74.68991 -4.305417 30.479021 4.860458 88.67089 27.030455 -36.098576 -1.0727333 2.600547 31.819458 86.948395 -76.65945 -25.858698 78.296585 -51.21336 10.109437 26.490108 15.898281 -51.40427 11.746079 -14.781032 29.320223 68.44169 66.15359 92.48406 -13.480124 -76.94085 6.594691 -45.30441 -31.18253 35.122063 -11.734919 85.08029 47.618267 -51.691486 27.78909 34.350357 60.649563 13.016294 -3.0013278 -18.209356 -1.4297999 86.37229 51.946133 -48.642883 -56.336525 -13.121649 7.829919 -43.913074 10.449692 31.930904 11.784667 -5.304291 -8.139993 35.689648 35.359898 28.886034 68.700294 -2.6595497 11.2031555 -6.661102 18.5888 17.776608 27.82422 21.642345 9.820973 -34.050636 -7.1073914 29.973948 48.02714 25.34838 -26.380959 7.9683075 1.3509829 6.478033 30.867252 -7.153374 -14.308153 0.8406135 -37.17562 -10.971428 12.979824 -32.9095 -10.735139 46.975544 -21.911816 -15.013574 20.669695 -24.942911 43.11913 -84.35782 -14.63301 -40.258293 13.443561 -23.188416 38.72999 4.9021273 18.482801 -17.508896 -19.783815 10.264328 3.6309652 69.74075 1.1762443 -46.759106 -12.270048 -1.7360312 -13.285829 8.590217 -16.820738 38.811127 8.6266165 7.196549 -20.150648 -26.122242 18.714886 36.535816 5.7490716 -17.142082 19.946527 15.107653 11.091051 26.893856 -62.75915 -30.429428 -4.0925074 -7.0423427 -33.13064 8.570726 -22.985388 33.069412 -9.893034 12.905413 -13.647005 52.821953 -18.886215 -13.978339 -10.100928 8.181172 9.212179 44.322823 64.40787 -17.697388 -38.889915 34.503414 -1.9895506 -17.823719 -12.008619 -12.533622 -2.936965 52.41463 -5.982907 -7.2400055 -18.725266 42.61675 16.625732 48.303444 -10.472988 67.43093 -13.290436 17.382298 -74.41992 9.085383 -13.420351 33.89895 35.868164	(beta-L-Ara4N)2-(KDO)2-lipid A(2-) is a lipid A oxoanion obtained by deprotonation of the phosphate and carboxy groups and protonation of the free amino groups of (beta-L-Ara4N)2-(KDO)2-lipid A; major species at pH 7.3. It is a carbohydrate acid derivative anion and a lipid A oxoanion. It is a conjugate base of a (beta-L-Ara4N)2-(KDO)2-lipid A.
442771	-2.6474783 2.3444724 -2.4138412 -2.5855236 0.14921539 -7.351608 -5.0480094 1.3155578 -0.5468087 1.3672053 7.3741374 -8.193003 1.1402386 11.696196 6.7486157 1.3322303 4.991661 1.0442533 -11.272429 5.4388456 -1.9619896 -5.8005056 -0.2857034 -5.9163976 0.92823046 -0.37223655 -1.2545805 9.287559 -1.2669935 -1.8244857 1.7681072 -2.2453527 4.6168427 5.6909876 0.73337436 2.8136477 0.033224367 2.654774 -0.47949877 -3.5132568 -3.5363364 2.436881 0.9031237 -6.0058756 2.835475 -5.012694 7.6703763 -4.3825707 1.4609594 7.337233 5.920597 -1.9565738 3.5900156 3.3205953 -1.0714538 3.2576442 -7.287127 -2.61781 -3.3929381 -1.1810769 -3.46219 -2.1966166 -3.681252 3.2640078 -0.24189058 -3.60119 2.345749 2.373352 -1.3030372 3.9808667 2.7791653 -0.30436644 0.11652644 1.4427541 -1.528937 -5.216763 -8.168473 10.656651 8.240596 6.3564315 1.3028773 -4.22968 0.2371785 0.11352227 0.50394607 -2.3559413 -0.06481978 -4.5896873 10.725638 -4.142975 -1.4344805 -5.154196 -0.9611841 -0.2550966 0.30888945 1.8414164 1.5093782 1.222577 -4.615134 -0.8226162 1.1789615 -8.399852 -8.908545 -2.3897483 6.642488 2.5722737 -1.4067792 -5.6701784 1.6293502 0.53214276 -3.9009116 -2.9733927 -2.0962083 -1.4193852 8.444952 -4.6106296 1.5400953 -1.5055044 2.8062735 6.019507 3.7788544 0.5792287 -4.7102237 -1.9221936 8.447902 -8.205536 5.140302 5.897616 -4.407551 2.1438658 1.5220742 1.0033855 -8.423354 -0.9158611 10.29532 7.1023884 0.1381107 -2.2436767 3.831486 7.2646646 -3.2505772 -1.3361801 -1.7910576 3.5846996 8.536464 -6.445907 -1.7926834 0.19292782 -7.2781835 1.6700127 7.364678 -2.6644058 -13.761136 2.6014383 -2.8018093 2.980716 7.293958 -0.023387685 -0.84068996 -7.594771 -4.0659986 0.08216227 -1.748164 -2.8330247 6.927371 -3.4684553 11.294199 4.9494615 -3.2662623 -6.498311 -0.6733699 1.7274507 6.463636 -2.7083654 0.9422137 -2.5187325 3.2913036 1.9468786 -4.1103225 4.802913 3.0200465 -0.95835984 -9.282403 -3.5594144 3.7666776 -2.6464636 -4.7275715 2.233954 -0.5042796 2.071048 3.93999 -1.6602477 1.0584607 0.9426286 -6.746693 -0.40213084 4.7074203 -3.353097 -0.748449 -0.94314337 2.7052488 -7.510015 2.684535 3.8376648 0.08525066 -0.990862 -1.8033721 -1.9583073 4.1309137 2.4770546 -0.6372408 5.5775037 0.45137358 -2.2364006 3.9546182 1.8150555 -0.5516104 3.50586 -1.6475973 -3.1466086 4.209879 -8.894617 -5.6237745 -1.2587228 -5.763607 -3.195423 5.678921 -2.7840004 0.71258986 -5.347682 4.8210783 8.084443 3.3278375 -2.2244778 -3.3991985 1.1953771 -3.0686808 1.5111632 -0.5890053 -3.609228 -0.20153582 -5.940406 -5.2192802 0.5937295 0.9689153 -2.6845539 3.384144 -0.112616464 -2.3634243 0.13123463 1.8954173 7.4754467 2.675032 2.2397504 -3.9447744 -0.46972585 2.8191633 -6.246176 0.093692005 -4.9453807 -1.2766119 -6.1915383 -5.535213 3.1722066 -8.33763 -0.6810603 -1.017861 1.4056671 0.64376444 4.9851794 2.7730155 -4.2642803 0.056687243 10.073639 9.587062 -3.7173011 4.2482405 5.6140823 1.4248409 -1.1001159 -10.394366 -7.1654105 -5.464141 7.0312023 6.1993656 -5.9941735 2.4862437 -1.0390747 7.820803 1.451757 -0.06604639 0.7935925 7.990919 -1.34505 2.5577838 -5.2990403 3.152513 -3.6821313 2.2168424 5.5067945	Ferreirin is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 4' respectively. It has a role as a plant metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from an isoflavanone.
2175947	0.523553 8.068827 -3.7491684 -2.4744937 1.1254863 -4.888146 -10.518717 2.1953642 -4.7385106 4.6951623 7.3676896 -5.880617 3.719616 10.291266 3.030489 -1.965437 3.2538404 3.3433583 -8.198724 3.9448433 -5.125801 -0.5256758 -1.3700198 -5.641853 -2.154511 -0.87604296 -0.70290077 9.498846 -3.410682 -5.489636 0.41421092 -1.6220704 2.9025064 2.536096 3.3068912 1.7125708 4.806886 2.2848318 -0.06771735 -1.513206 -2.8967786 1.0471617 4.7308626 -3.2883098 -3.3016987 -3.8379827 6.305935 -3.894615 -0.4488425 -0.0990389 6.783398 -0.81932026 3.9499235 3.367135 -3.9653525 0.033072896 -3.2899022 -3.3521597 -3.4403381 -0.48909336 -1.090097 -0.31502777 -1.8592736 5.0733457 -0.020755932 0.8294429 -1.4527317 0.1778474 0.18696797 -1.1943595 -0.5058141 3.6205244 -3.014998 -2.2554898 -0.42962402 0.25948557 -7.296961 9.059401 7.4149537 7.085308 3.4630551 -1.4363798 3.4576328 3.3957 -2.2928333 -1.2569711 1.887927 -5.8130054 9.954919 -5.858051 -2.2441669 -5.001931 0.3099841 -0.6685847 -2.8451574 0.7477537 -1.7736671 2.0326474 -5.8706636 -1.1947297 -1.6899172 -4.7837887 -5.997352 -3.2732954 3.8276732 2.7998714 0.72746044 -5.025932 -0.2626378 3.0193384 -2.2457829 -4.777937 -4.3466306 -5.6196656 5.310684 -3.2631826 2.7383902 3.3123593 4.9998426 6.2201614 3.2656646 -2.0935113 -5.48967 -1.2738397 10.8200865 -9.787389 8.819506 5.3975377 2.6496522 3.0555062 5.1878753 -0.6571188 -9.023532 0.007785067 10.08382 3.6723013 0.40238935 -5.1669073 2.5998683 8.739691 -0.36841178 1.9048082 0.9806876 4.673573 6.7352567 -7.2153435 -2.8160348 2.73878 -7.346271 1.2717793 6.9446173 -3.9348915 -14.005249 1.785543 -0.73446715 -3.164923 2.0304182 0.53885955 2.8583941 -8.56851 -1.7478222 2.2050905 -5.643254 -2.643312 3.327611 -3.9662867 9.703636 3.6204877 -1.5913091 -2.8951626 -2.559133 -0.7472166 6.665233 -1.1885533 1.5271207 -3.560637 2.3103921 -1.203769 -2.0534334 3.1849132 4.3885064 -0.46826696 -5.6189733 -4.6296163 6.0255556 -2.9326918 -8.118551 2.2462292 -2.5392287 -0.3914548 10.186673 1.7750921 0.7260322 -2.6334398 -3.0656936 -0.4074155 4.047199 -1.929897 1.543475 0.7249567 4.9472036 -8.324517 2.050976 3.1387415 1.2688525 4.9961185 0.43029752 -4.6247935 7.3870316 2.6949515 1.734515 6.977336 6.212266 2.2988265 5.0713706 1.9784088 -0.06365849 -0.20555398 -1.8442103 -1.875388 3.6139798 -9.312004 -6.9259143 -2.5040846 -7.42896 -0.07158385 4.1604223 -5.864584 0.9328959 -4.196496 0.77355814 7.1894407 6.3634253 -3.083268 -0.7290244 2.2133842 -2.367654 1.0583841 0.86217433 -2.267489 -0.6729258 -8.520644 -5.8933854 -0.4355881 -0.08925536 -0.4729886 5.1732407 1.9990103 -3.9031174 0.13920978 3.7617874 5.7635794 3.541338 -1.3066319 -2.2387743 1.2918574 6.888312 -5.847058 -3.0486367 -6.332201 -1.6760703 -2.9427328 -8.0555105 1.5374055 -8.395356 -1.3893557 -0.9062505 -0.6160041 3.168838 4.619718 0.23243402 -2.7408648 2.852492 9.361453 6.7087035 -4.2867584 3.6960888 5.6042013 -1.1790441 -2.8354778 -9.390994 -5.8243575 -5.373451 7.5852566 4.9389076 -4.5522237 1.479996 -2.7803798 4.8246856 1.2922391 1.862461 3.2362876 6.099262 -1.1176888 2.7292287 -4.013579 3.3909025 -0.22539555 -0.4327166 4.6145697	MCB-613 is a cyclic ketone that is 4-ethylcyclohexanone which is substituted by pyridin-3-ylmethylene groups at positions 2 and 6. It is a potent small molecule stimulator of steroid receptor coactivators (SRCs). MCB-613 increases SRCs' interactions with other coactivators and markedly induces ER stress coupled to the generation of reactive oxygen species. Since cancer cells overexpress SRCs and rely on them for growth, MCB-613 can be used to selectively induce excessive stress in cancer cells. It has a role as a steroid receptor coactivator stimulator and an antineoplastic agent. It is a cyclic ketone, an enone and a member of pyridines.
90658768	7.1716423 23.491297 4.8634567 -9.714587 7.3017564 -26.801897 -4.550215 17.86592 1.4635866 15.869449 18.537327 -18.83862 -0.2312733 7.9841123 5.4569807 -10.087465 7.5057087 2.5650847 -38.638927 14.431785 -22.232813 -19.567516 -18.620941 -23.200058 -18.390335 11.442581 5.282425 22.989857 -10.6538315 -16.962656 0.3778783 -3.0037103 2.1631405 19.14936 24.11988 11.68321 1.9030427 25.766792 -1.3934447 7.1182423 -12.906951 -4.4185343 -5.8059883 -8.918077 -25.150572 0.49933618 5.8482237 2.4258943 -2.7709942 14.065656 23.737322 2.5239623 15.66669 14.284812 20.53448 -9.353221 3.4749959 -0.6234842 -7.548968 -15.68209 3.6918275 -19.339758 12.478044 24.368538 -1.401589 -0.9722587 5.9636416 0.44008663 7.424945 1.5175296 1.4563799 6.9542217 -23.640173 12.474822 -1.7312856 4.3933234 -18.420527 13.8031025 7.199698 7.2586336 -12.309937 -9.56576 0.83012676 13.829887 3.2232063 -3.596173 14.476852 7.767112 23.8528 -14.217876 -2.7356339 1.5117924 11.432151 2.2190146 -5.740483 -0.5458718 14.275661 -2.5381024 8.5480795 7.099042 13.4612055 11.376265 -15.480088 -3.097855 -5.4676085 1.1433729 1.4720582 2.0707011 9.640524 26.933931 -20.692598 -1.9705508 -17.912922 -4.5297995 13.775325 -3.0353067 -5.4383035 5.499554 16.858156 19.258438 24.09379 1.2962668 -27.484694 -0.15396433 13.95693 -30.273815 32.592354 22.218506 -5.4995155 24.91898 20.448746 -3.3019652 -20.425306 21.179747 31.174992 -2.7374568 9.826254 1.9781563 34.93528 16.14571 -5.585897 -5.000608 5.402826 20.076117 33.405346 -32.110493 -9.548898 31.737543 -29.163729 4.9073806 17.056606 -0.5883181 -29.130613 6.6346946 -10.233412 7.6961074 22.504543 27.225855 32.634933 -12.77728 -20.3043 3.419908 -24.613167 -14.118453 13.691616 -9.9170685 33.117405 16.961355 -17.79498 2.1714659 8.27653 17.527195 11.380715 -5.8244915 -0.11561608 -5.9847307 32.67365 12.400111 -9.224377 -11.480844 2.3405378 -1.5854206 -10.154573 -0.9480144 20.494978 4.689114 -3.6009302 -4.5381637 6.4473963 3.9212384 16.491272 19.53715 1.7525059 -5.948352 -4.136389 9.886612 4.1900907 0.39453587 0.50106823 -0.8117455 -10.244961 -10.342747 14.423985 16.818445 5.0808783 -1.5150448 2.4407928 -5.0240483 12.771577 12.788988 2.7307696 5.169196 4.0690837 -2.507796 1.6949286 11.05507 -9.0049715 6.4321866 17.873196 -4.732648 -5.941024 -4.193604 -10.586944 11.336494 -28.057428 -8.307427 -10.154891 2.3680336 -2.3063369 2.9595134 0.73768234 13.44141 -9.365369 -8.652151 0.83042425 1.498638 24.704052 -4.3478575 -7.126252 -6.4905186 4.675353 -1.6174135 0.7255367 -7.2031403 14.615714 0.59255546 1.2154211 -10.62069 -6.690939 4.651521 18.792055 8.115021 4.6440973 3.2696123 -1.5532587 5.4466486 9.57129 -24.181263 -10.507913 -5.154259 -1.4762338 -12.891998 -5.630374 -5.398072 9.513494 -2.936383 10.968125 -1.515417 14.2458935 -8.840325 -3.1393933 3.4732995 12.168261 -1.3482794 22.644499 13.652077 -5.820152 -14.834996 4.9592996 -0.98541045 -2.679676 -5.1864767 -9.771667 0.22418429 18.138279 -6.844189 0.23552705 -7.5372806 13.77931 -1.2291365 18.167229 -2.8912556 18.968235 -6.802542 4.413054 -21.570818 0.76842785 8.906502 8.730644 10.1077175	(9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12R)-12-hydroxyoctadec-9-enoic (ricinoleic) acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a ricinoleic acid. It is a conjugate acid of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-).
1254	1.5105326 1.4626414 -1.2206696 -1.1041477 -2.5320096 -1.895754 -2.0278013 -1.0637738 0.59189266 1.753794 0.2796682 -1.9792128 -1.6883143 5.164743 -0.13535112 1.6034347 2.3957565 -1.5585152 -5.049909 2.799652 -3.853402 -3.3378038 -3.280127 -1.0958655 -3.929397 0.73576534 -0.008964278 6.3947783 0.1886581 -1.7099046 1.9068358 0.05720213 -1.3409526 2.8289573 6.765959 -0.46837652 -1.087177 1.0254551 -2.7570343 -0.6689528 -2.5922992 0.80640554 2.601666 -0.3170534 -1.231205 -2.206603 1.7820086 0.2603733 0.45712185 3.9221778 2.9524932 -1.9593804 2.1229172 -0.64684874 1.6264865 1.4806584 0.51267487 2.730549 -1.2190542 -0.43723923 1.3141416 -3.122224 0.79083955 5.7606406 -1.5935398 -0.92468554 1.5423739 2.3608124 1.1040123 -2.6835456 -2.1855474 3.3701246 -4.1399584 -1.1684592 0.82675016 -2.30319 -2.648671 4.992383 1.7605478 2.5748043 -2.4383056 -0.21044359 0.27896112 3.1839385 1.6206146 -3.785652 2.86548 -2.3488219 6.1173596 -2.6403697 -0.055034786 -1.3599193 -0.85620517 0.30638686 -1.67361 2.917057 -0.5991778 1.4989526 -0.49696228 -1.4089423 1.6566955 -3.182658 -3.2468867 -0.24916923 3.8834453 1.133885 -3.1122327 -1.4893873 -2.3823376 2.9019296 -2.279392 -1.5797123 0.7524803 -0.25617623 3.4011824 -3.1430373 0.42122507 1.6409364 2.9896748 1.9021814 0.37133682 1.0620321 -1.780837 0.3430212 1.9127237 -5.314319 5.243706 2.3380303 -2.4276123 2.3841035 2.414615 0.6791588 -6.0068755 2.4203656 4.1341157 0.1840969 2.1573095 1.9626245 3.4513452 3.1360145 -2.410349 0.09226013 -1.6607085 0.8397921 1.181592 -1.6143407 -2.444023 3.7726104 -3.0073552 0.40648323 -1.3790765 0.14383692 -4.2284207 1.9206294 1.657964 -1.9286884 3.084851 2.1707523 3.0531638 -2.5592659 -3.934652 -0.21926251 -2.6154275 -1.6095808 -3.414981 -0.9043439 4.7729588 2.4566689 -1.5002574 -1.2695847 -0.21189964 3.133754 0.36587676 0.6653651 -2.1020505 -1.9005065 0.6329266 4.3381753 -1.5281005 -0.1982556 -0.55530524 1.6961063 -1.6496059 0.74080104 1.4216053 -1.4003673 0.46028158 -0.41500205 0.8170709 1.6162379 2.2558248 3.0981355 1.5409092 -2.4703794 1.4779258 0.7114417 0.8675214 0.901402 1.4300286 2.6118 1.965585 1.5531306 2.0419972 3.0616107 1.3170357 1.6267967 0.61971945 -0.82004 -0.26062116 1.7807362 2.067117 -1.7682929 -2.4587831 -0.55965316 -0.40828446 2.7469118 1.0484504 -1.1729543 -1.0706208 -0.68724453 0.94677335 -2.9626977 -0.5643539 0.4116495 -0.7783291 -2.1386523 -2.6151233 0.47053856 -0.9388059 1.6962234 1.0015285 -0.7089646 1.5792408 0.25146592 1.5596737 0.30962527 1.7593933 0.8227658 -0.18408662 -2.4783778 -2.9636297 -0.13983694 0.17227662 1.3831627 -0.15769273 0.30839145 -1.0483812 0.7984709 -0.90738106 -2.785212 1.9533002 0.12783028 -0.2861334 2.3415954 0.81818986 2.2209563 1.6721461 -2.1666539 -0.7063085 1.7010913 -2.7002592 1.3574649 -2.7037501 0.11817779 -1.8952316 -0.1067356 0.93087363 -1.2768173 2.519596 1.3350105 -0.9248968 -2.0268621 -1.9000548 -0.41843686 3.4521308 -0.71459824 0.49352455 -1.5900156 -0.9667474 -1.9957483 -2.949438 -1.4417053 -0.1374413 1.7287371 0.7164891 -3.9103992 -4.443954 -1.5911477 3.2515008 1.2697455 -0.030007258 -2.1699002 5.935168 -2.5616035 -2.2892668 -6.215227 -0.85478413 -1.4851931 -0.42961088 2.3944092	P-menthan-3-ol is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has a role as a volatile oil component. It is a p-menthane monoterpenoid and a secondary alcohol.
91855080	-0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809087 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.465413 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.036323 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952366 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.3966621 4.5018044 -1.9016186 15.414293 5.0712247 -2.960472 7.086114 0.22778574 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729384 -1.7793303 2.9170115 3.8652372 -1.1532451 -6.938502 0.27618185 3.2820728 -5.7455096 3.303668 1.6769507 -5.155011 -11.56183 9.177495 0.1484696 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.7975677 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396099 -9.955624 -0.81235784 9.087671 3.4371717 -0.9154456 1.8997761 1.2058558 2.5961123 -5.328588 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092952 6.27787 -10.238258 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595407 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.445884 -8.412935 1.2269812 -8.281725 -0.041509658 0.9733369 -2.6934462 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009336958 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709093 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.018240191 2.7114751 -5.6156073 -1.0715356 -2.6662428 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060442 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.02151284 0.74466044 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080625 0.9979303 0.5940475 -0.19151598 0.29277378 11.654605 10.529102 0.020474074 -5.2062483 3.9324453 4.801191 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456	Beta-D-Xylp-(1->3)-D-Glcp is a glycosylglucose consisting of a beta-D-xylopyranose residue and a D-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-xylose and a D-glucopyranose.
9796904	4.997884 6.389535 -5.385482 0.40197518 -3.3239386 -2.844663 -6.7160997 -0.12493031 -0.12769628 4.0989785 1.5113324 -2.3239355 -0.14054075 13.445721 -0.29949072 1.444006 10.01572 1.8241749 -5.0908294 9.2420845 -7.1032786 -4.138248 -6.09951 -3.4473178 -3.7948236 0.42211065 -1.1502411 10.348186 0.65557444 -0.89107096 0.8194037 -1.1041363 3.1347392 5.690357 8.028752 -0.32926688 2.7242002 1.7095213 -4.0505986 -0.7797585 -3.9400308 1.7033348 7.5697985 -0.4487333 0.86215186 -3.0359175 4.492563 -4.599718 -1.3241694 2.644798 4.8242874 -4.181029 2.614421 -0.6274674 -1.224648 3.610542 -0.59875125 -0.47789398 -4.400981 0.72325134 0.2965727 -1.7945299 -4.4471827 5.366007 -0.27545905 -0.7308956 -1.2313372 6.973147 0.04412057 -3.2247448 -1.031816 4.7528243 0.28950715 -4.636813 4.320786 -5.0039716 -3.5449939 10.586593 7.765936 5.7015066 -3.222655 -3.925088 1.0745804 6.7705097 2.459997 -5.228117 2.6027677 -4.684322 13.667261 -9.480855 1.7706487 -1.2335743 -2.7244027 1.129344 -5.1537714 5.3448043 -4.6224246 -0.94322693 -3.8288221 -2.0592518 1.476524 -9.889222 -7.6972604 -1.7183814 8.847052 0.45238292 -2.1154938 -4.667725 -6.6441364 5.9368134 -3.22823 -1.2260412 1.6895015 -0.4904443 8.645476 -6.615494 0.9106656 0.6580757 6.890733 5.0850344 2.4475799 0.69893724 -5.0368304 -3.470744 8.197182 -9.068699 9.609249 4.349489 -2.2118723 6.3924894 6.1531844 2.4051058 -10.792898 3.760792 11.813666 4.776079 5.8292437 2.9134223 3.8791392 9.252973 -1.7952073 -0.8635459 -0.26444688 6.188253 1.7743655 0.44153252 -4.3357706 6.013894 -2.8095102 1.8461188 0.46630347 -1.9168891 -7.8506413 0.0098033855 -1.4801023 -4.0777144 7.129193 1.4933857 1.8125913 -5.037021 -6.5473742 1.3570449 -9.268416 -1.8088889 -4.6244717 -6.756735 6.7182355 1.9022801 -3.6796134 -2.9249554 -3.3858714 1.8127377 4.633494 0.13244036 -0.37972087 -1.69286 -2.743464 5.3152466 -0.015901208 6.164007 4.005835 1.7099802 -4.7123923 -1.0361195 5.6522818 -5.678204 -2.2606866 2.558168 -0.2804049 3.0167506 6.1102004 3.1271973 3.376655 -2.2298577 -3.1599603 2.3474941 3.7916222 -1.1434381 -0.07674177 3.8065133 5.594594 -4.8377395 4.11786 3.068557 4.600867 6.0504565 2.3753211 -2.2420585 -0.3109526 5.202626 2.0910356 1.7457957 0.6805094 0.48965853 3.06129 2.9671276 0.8075258 -4.423939 -4.986397 -1.6544755 4.8302684 -6.1689334 -2.7623878 -0.36019614 -3.3929405 -4.973249 -1.0691942 -3.5312653 -2.3860471 -2.7264853 0.4410218 -0.18885127 6.87561 -1.5856711 0.947075 1.9560812 1.9367863 2.052744 0.2863034 -3.5304835 -3.874736 -9.413336 -7.1442924 1.5636683 -3.0226874 -2.015279 3.0173109 4.1340733 -1.95958 -4.3358607 2.7888737 4.6810904 2.0639234 1.3895377 -1.8827147 2.5894623 7.9870095 -7.241666 2.5987108 -0.98277175 -7.278169 0.61509854 -6.3485875 -1.3176005 -11.335453 -5.5009675 0.013688087 -1.4800549 3.7061827 4.133384 0.92010546 -1.0177165 -2.8014114 7.652929 5.627831 -4.840805 1.1073257 -1.613219 -4.515297 -6.478886 -11.133132 -3.504937 -3.7247243 3.8000345 2.0226333 -8.277969 -5.8930764 -0.47961235 5.160473 2.971521 -2.32286 -3.8029356 10.218371 -0.2564134 -1.1995225 -8.691064 4.6765156 -4.347626 -1.7665924 5.5803394	Herquline B is an alkaloid comprising of a piperazine and cyclohexenone ring systems. Isolated from Penicillium herquei, it exhibits inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a Penicillium metabolite. It is an alkaloid and a cyclic ketone.
118797943	3.7916965 7.472165 3.642678 -14.988778 2.0250638 -9.482122 -5.5052676 9.077512 -10.92452 5.6882124 10.412538 -14.9666605 1.9189953 -4.2558017 -2.6387548 -7.0035095 -2.9715204 7.885954 -16.657028 -0.11759522 -10.916127 -7.133417 -0.7941199 -21.882854 -5.331154 12.89394 2.6763353 14.842581 -10.014663 -9.339078 3.241326 -9.738333 -3.1284893 10.29242 13.400208 10.634375 -8.886512 21.638725 -4.733327 12.10132 -2.8924806 -16.335794 -1.4757342 -3.4120705 -16.983751 -0.7210053 -4.6982636 6.8312826 -1.6462979 13.084084 11.659733 6.666113 9.9083805 9.21968 7.899233 -11.752101 3.5663776 -0.021862984 0.9937976 -6.625006 -3.3388171 -19.1011 4.374945 21.629107 9.251882 1.4887751 0.83800024 -1.5762556 4.239656 -4.22386 -1.0860491 -1.9677019 -8.613187 8.522001 -4.5995045 1.18665 -2.9476519 10.2105665 2.3027425 3.3993623 -12.90213 -1.7699891 1.0634254 13.112382 4.586098 -2.1032844 5.9846115 4.373771 22.139528 -9.0729685 4.482081 9.695074 8.300983 -2.480465 1.8845305 0.6717111 0.793855 1.9628105 6.340183 12.903312 9.052182 7.7801976 -8.74456 -2.0322905 -12.782385 7.6802 0.6834404 5.2681594 5.512018 14.844919 -9.458389 6.7774177 -14.583391 -3.6073055 2.5539684 -2.4631722 -4.502316 8.63677 10.269965 17.523191 19.587889 7.247426 -11.3227825 0.7720188 7.703306 -24.615265 13.072488 19.69712 0.7254561 9.507408 20.267117 -10.674778 -7.622716 7.7487836 11.479354 -6.0447803 6.4180565 3.924916 23.730207 -2.111826 -11.405759 2.0141892 2.1222448 9.351659 18.360636 -26.61707 -8.538044 17.672842 -14.39217 1.8307446 4.167435 -1.4461684 -12.964759 6.71285 -8.01604 3.989696 8.976848 17.627338 24.535496 -1.8441956 -16.36467 4.103119 -9.222318 -13.792765 12.546008 2.6897302 10.83227 14.997616 -7.809234 11.5737505 5.178896 16.871756 -3.2423286 1.130138 -5.964702 -2.0641184 24.041481 11.204971 -22.32867 -24.609884 2.129661 2.6857884 -9.009978 3.76867 13.109371 8.184027 -3.5143278 0.9032841 9.697515 16.50114 4.939531 21.803993 -5.6359324 -2.7201977 0.23339483 2.5075257 2.2635868 11.262763 9.35024 2.5297217 -8.810001 -1.4083173 6.490922 6.5814824 3.261002 -13.107977 1.2936265 -0.35885996 1.7971236 0.6076496 -5.6731677 -1.7518911 8.332923 -14.831834 -0.20886767 -0.11991161 -10.940182 -3.25279 13.803953 -6.436876 -5.6789727 9.869438 -8.294502 8.277333 -30.290756 4.235852 -9.691386 1.431983 -11.530927 14.407918 -0.022968277 2.4818504 -9.328721 -7.941092 3.7715905 -0.6557689 17.70446 0.77206326 -8.284255 0.6388841 -2.539867 -5.0525413 6.9800653 -5.3975987 7.4714766 7.407454 2.117803 -5.749859 -8.034098 13.268242 10.6242485 -0.64395 -1.1020447 4.781956 2.6051955 -7.447958 10.843774 -10.64575 -11.557293 -6.2090907 3.4119852 -9.434389 -1.9210535 -6.5989194 10.063901 0.8240551 3.5794218 -8.954852 14.20474 -6.033929 -7.9146886 -7.7449503 0.5350503 3.1090643 3.0524905 18.415108 -6.0032754 -4.925307 12.517065 -7.0586734 -9.927911 0.67955095 -4.2580075 -0.9507582 16.566654 7.299942 0.8116221 -0.6717583 12.070655 10.089397 14.759229 4.492874 10.93457 -2.77728 4.2938123 -13.309152 7.7942176 0.11766876 6.817307 7.9861345	N-henicosanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d38:1). It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.
5281603	-3.8552547 1.6428449 -2.277851 -2.2248285 -0.04045577 -8.44586 -5.000427 1.2594317 1.7027178 0.35869765 10.358344 -10.461449 -0.51773334 16.098743 9.186795 0.8687744 7.350324 -0.47071117 -14.749636 7.2902327 -3.31023 -7.2120028 1.1905714 -5.4593053 1.5733281 -1.9737532 -1.2847786 10.273994 -2.7526217 -1.5453928 1.07412 -1.0074036 5.694845 4.975964 2.299119 4.9599323 -0.2794699 2.212956 2.4417408 -3.1534088 -0.0018342137 2.7208197 -3.0148695 -9.0882435 4.6558757 -3.9446127 9.286188 -6.1281033 4.4670563 9.345383 6.382715 -1.2124194 3.4023798 5.6799493 -1.4546112 3.593527 -7.3766212 -4.17631 -4.2646527 -3.072253 -3.9403093 -3.8065915 -3.0085266 3.2776437 -0.6311506 -3.140707 2.0000532 2.8182292 -1.1415143 6.6868258 4.371079 -3.5014343 -0.98878765 1.7165874 -3.0915468 -5.767038 -8.746956 13.776211 9.601501 9.165778 -0.5025852 -6.116179 -0.7688667 -0.36806306 2.1564188 -1.0288972 -2.4320276 -4.0181813 12.889306 -4.380586 -2.5950255 -7.160834 0.68677115 -0.13805752 3.6275244 2.3278935 3.012938 0.3640217 -3.685554 0.26278856 0.9488113 -10.019484 -9.014806 -3.0066938 5.5354376 3.2038438 -0.27984357 -5.990942 3.2932754 -2.0566213 -6.1241417 -1.2603003 -4.330407 0.009049743 8.549281 -4.594376 0.56857955 -2.5321226 3.204527 7.882952 5.9806314 1.2742708 -5.905284 -2.633043 9.134718 -7.978919 6.4488187 4.872541 -8.500302 3.030008 3.0575285 2.1177816 -9.967047 1.6862547 12.565772 6.699534 -1.9691741 -3.8602066 4.849927 9.6008625 -4.8296704 -3.1508622 -3.8206077 6.193469 11.695999 -7.868582 -1.7454866 0.7685963 -6.751898 0.4263563 9.163406 -2.8944497 -16.828999 4.2777643 -5.4899383 4.624902 7.85266 1.7243277 0.5597322 -9.089534 -4.9965997 1.3218107 -1.7712669 -4.237474 12.540556 -4.452476 13.402654 7.2707243 -2.8424675 -4.7997775 1.9191532 3.9929512 6.9599285 -2.9778721 1.4246222 -0.74794805 5.205556 1.6933469 -4.7988234 3.483346 4.211113 -2.6773262 -9.953747 -4.5471983 4.4445496 -4.0064073 -6.7334757 4.7548785 0.10048342 1.9065286 4.541096 -0.964225 1.8528676 0.5490215 -7.4591165 -0.31946766 3.9246836 -3.8089304 -2.021078 -2.6460433 1.9869213 -8.433538 3.2251632 3.7764878 -0.97328824 -1.169076 -2.0841327 -1.7259357 4.807388 2.2391768 -3.8850107 6.283043 -0.42132676 -0.90041727 4.094431 1.3328005 -1.2980335 6.5316978 -1.3342003 -4.2711053 2.6459265 -8.911191 -5.334799 -0.89620465 -6.915686 -2.9048936 9.702726 -3.0162725 2.7005363 -6.2442837 5.4459896 10.140566 1.7570117 -2.5586197 -4.576977 -0.27604178 -2.6657689 0.5147195 -1.5570292 -3.6386998 0.6046833 -6.66833 -5.362653 -1.0158876 3.7087164 -1.3671849 4.3452997 -1.0632244 -2.1827183 1.7181672 -0.5636434 6.052832 5.2863398 0.5459103 -3.970853 -1.4755557 2.1415534 -8.361412 2.5443504 -6.23042 -1.0910426 -7.0498877 -5.7126513 5.4215965 -7.377793 0.37501577 -0.7587427 1.1744871 1.0492241 5.9980717 5.9441466 -4.0451283 -0.19851847 12.321121 10.6209755 -1.2385052 6.402628 5.511225 4.25646 -1.7265826 -11.6979475 -7.322462 -8.016684 7.52909 7.475434 -6.935375 4.5806417 0.52998817 8.262719 2.1879554 0.8233436 0.64392376 8.992682 -2.5515165 2.7098732 -5.1527147 1.9250674 -2.5211077 3.2743762 5.2989645	Axillarin is a dimethoxyflavone that is the 3,6-dimethyl ether derivative of quercetagetin. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a quercetagetin.
16062700	-3.6417415 8.872155 5.427512 -0.71228397 0.7687912 -25.33184 2.8865871 -0.7860814 15.269951 5.729505 -0.7721553 -6.820405 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050888 -18.814167 -14.158139 -6.5003915 -10.976693 2.8165488 3.4184933 7.470147 2.0028825 -7.3593216 3.0551584 -2.343244 4.1032 11.104005 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.2795785 -14.058363 4.7865167 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463828 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888317 0.13692938 -4.987327 12.330558 -4.5839424 -3.1429791 5.678321 -9.356169 1.5735581 6.6827927 -7.7801876 -0.2158545 5.515553 5.3411765 -1.6555718 -9.70321 1.2744743 6.075592 -12.320816 5.2357106 0.20912445 -8.515176 -20.865133 13.982515 -1.1725869 2.4864695 -11.0483675 -9.360183 -7.04356 3.5319602 6.787879 -2.5859206 11.884125 3.455969 9.940063 -4.138721 -1.2194475 -0.50835365 -0.63993907 4.344227 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.494349 2.9004598 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570823 10.235925 -0.11029601 5.890707 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.3642783 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139457 20.238844 -16.107197 2.8948712 11.367556 5.1148357 -12.438609 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862486 -5.5214972 -22.964384 1.2551531 -11.084052 -1.084372 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.97272015 16.554815 16.061743 -3.8279228 -2.1670518 -13.540986 2.7911217 -12.452091 0.31195483 1.3533101 -4.830395 4.324677 -10.554863 4.408814 -1.2951686 8.643358 6.6898656 2.9924603 8.533209 0.7398002 9.830165 2.3937423 1.5452788 2.6700692 2.8579867 1.4173589 -1.9017892 6.8841615 16.625664 6.6409173 -1.3276875 -2.8442118 0.7935835 -0.20725232 10.26616 2.808643 -2.8236966 -9.599146 -4.775314 -6.601723 10.438602 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474765 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.687753 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.57032 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291197 -2.8568513 10.682805 3.3170166 1.9003752 -8.680936 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934115 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.2441087 9.2020035 6.911906 12.634853 -2.5598238 1.4023808 1.0362085 1.3544112 1.3557961 19.31789 18.253464 -1.7847242 -8.603496 9.173966 8.298862 0.62770593 -3.561143 2.8585975 0.028368995 12.695849 -11.488305 -7.4234767 -4.991063 15.461267 4.7435975 6.3200526 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911391 -4.5876775 10.7449255 5.0460625	Beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-D-Galp is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GalNAc-(1->3)-D-Gal and a beta-D-Galp-(1->3)-beta-D-GalpNAc.
13376	-0.07478118 1.3848187 0.2011216 -1.2786438 0.9609899 -0.8624908 -1.0398519 1.5676417 -2.836077 2.0745714 3.3078847 -1.9685827 0.955424 -0.18438366 0.083110675 -1.4163806 0.8990878 -0.21064869 -3.3573532 0.49112558 -2.0794146 -1.9107399 -0.2777361 -2.5628 -1.0035751 0.8477534 1.1088179 1.8412864 -1.091718 -2.4033995 0.018341055 -1.3880318 -0.49587455 2.1369927 2.5796876 2.9154625 -0.033541575 2.5675218 0.071392626 2.284142 -0.8310715 -2.2775726 -0.089965336 -0.30712157 -2.1477566 0.6859179 0.80258393 -0.065867916 -0.073879115 1.9697928 1.9066709 0.816621 1.6503893 0.93823045 0.93794125 -0.7295846 0.37585258 -0.16494897 -0.55672336 -0.62695575 0.24788338 -1.1422297 1.5891455 2.5056918 -0.00021925569 1.2514884 0.55889 0.39671147 0.7062763 -1.3475641 0.25973123 0.015211076 -2.0408125 0.7112186 -0.73616636 0.36202705 -0.8550351 1.2368969 0.6109384 1.0960875 -2.3163557 -1.1056762 -0.009647399 2.2348976 0.59923345 -0.6874127 -0.52920353 -0.3332526 2.2827258 -1.0628536 -0.1218591 1.8922197 0.801522 0.9180819 -0.06644055 -0.2405557 0.35751522 -0.3841986 1.0252525 0.7566125 1.1209692 0.6383732 -1.0930332 0.0019487739 -1.153389 0.69281816 0.16288558 0.01895582 0.5102067 1.7097603 -2.4969335 -0.21056181 -2.5235572 -0.99461 0.02368434 -0.56617093 -0.11846615 1.8102907 0.8234664 2.055696 2.4953144 0.45312545 -0.67183346 -0.8923112 0.910352 -3.1923175 2.6749794 1.2535408 -0.28624642 1.4130857 2.7040982 -0.65127015 -2.0783985 2.337618 0.98535043 -0.5584261 0.35715905 -0.7033839 3.4822712 1.5519646 -0.17672741 -0.33695048 -0.18309844 1.8579988 2.1732907 -2.8390727 -1.166009 2.8722956 -2.2991984 0.077905186 0.7342908 -0.004668151 -1.7092866 1.1341311 -0.75464356 -0.5010149 1.8500292 1.0761223 2.9876945 -1.4287741 -2.8680832 0.692947 -1.4612594 -1.2442917 2.8074155 -0.3373678 1.5213814 2.381083 -2.0489945 0.07789689 0.4371907 2.8044784 0.02362039 0.33653474 -0.3923698 -0.33291176 2.9817827 1.435451 -2.3940187 -3.2120533 0.61622757 -0.24852979 -0.93163854 0.7509843 1.6382772 0.16962472 -0.6004253 -0.609346 0.77824783 0.53413093 1.0060556 2.4786966 0.11476701 0.26877785 -0.2761314 0.5717321 0.99512637 0.6981821 1.108851 0.5569844 -1.3828708 -1.2244127 0.9666393 1.9104444 -0.52374136 -0.35728502 0.40931204 0.6288897 0.601465 0.6850852 -1.1542616 0.19742335 1.6774356 -2.1177304 0.4445445 -0.12858017 -0.6039717 -0.9368374 0.7994666 -0.84505165 -0.8587634 2.2733016 -1.7679062 1.4322652 -2.5098557 0.92710197 -1.3809228 0.105758876 -1.3682766 0.8561325 -0.97524154 0.031856447 -1.227062 -0.9831042 0.4626013 0.18362 1.4947833 -0.98477876 -0.87374413 -0.08063224 -0.2853316 0.24442467 1.4094403 -0.49061996 0.9911268 0.67762506 0.3474341 -0.27972 -1.3919164 1.7561147 1.9378083 0.26595348 0.6028706 0.7716335 0.060458403 -1.4103332 2.0700834 -1.4057931 -0.48035297 -0.7449633 0.65061915 -1.2504507 -1.6083004 -2.0932317 0.56920916 0.46952814 1.8288556 0.0024709925 2.7899246 0.30767304 -0.41833758 -1.2833176 0.9594723 0.4536024 -0.00027111173 0.6618314 0.18550691 0.40392822 2.1559298 -0.21904035 -2.4366467 -0.079884395 -1.0257016 0.7523437 2.5879083 0.55776954 0.7833488 -0.48376074 1.4801805 1.2261944 2.20934 -0.053357966 1.3413482 -0.20680462 0.105996564 -1.6790512 0.07891534 0.59120005 0.65410125 0.92640895	N-butylformamide is a member of the class of formamides that is formamide substituted by a butyl group at the N atom. It has a role as a human metabolite. It derives from a formamide.
91849816	-22.619352 55.405373 26.057232 -11.947447 -7.2508435 -144.87076 13.908714 -3.1842935 77.628685 33.333523 9.387636 -34.65579 -63.768906 35.006268 34.0487 -15.284301 39.716858 -60.573517 -167.96288 86.21235 -46.961044 -120.023445 -83.51773 -41.13832 -58.18395 17.426907 28.369951 51.932327 6.47853 -51.434414 20.283756 -26.84015 14.402667 70.039024 114.68503 11.269343 -38.471832 79.121605 9.762923 2.9498985 -76.60432 38.63584 -1.5980647 4.226397 -28.491974 -3.1206834 -6.394593 52.3743 -20.34581 147.50722 60.971794 -20.223156 73.76231 22.912508 103.97306 8.021507 -21.757633 82.78271 -26.972033 -20.771568 42.19347 -56.40157 14.248023 55.236465 -52.90656 -0.67202187 45.89727 24.81677 1.251991 -47.703156 5.8914948 33.175407 -85.50839 25.811226 -3.753863 -42.83288 -122.2842 79.52398 3.6898391 27.583885 -77.51291 -56.707638 -37.27819 27.17086 47.522655 -29.621872 58.33118 24.29848 68.438034 -17.776554 -8.498074 -2.4791472 -4.2939997 36.778973 -16.393934 -15.986258 65.67646 12.494195 -9.773313 -28.179066 72.48835 -9.147461 -102.05933 -13.648392 60.48772 21.955791 -24.085978 7.476363 8.780375 48.72945 -57.544563 35.143143 15.705197 -11.847997 107.20229 -66.643555 -32.50974 45.948994 74.11541 60.918118 58.827015 28.304136 -82.30529 -29.36619 59.312122 -134.32602 118.22165 69.16437 -85.20997 61.56398 3.073302 40.005314 -106.56658 124.04723 153.5502 22.487478 29.398026 -23.243605 131.23364 96.90702 -57.03661 -6.9353514 20.047201 39.231148 158.22433 -74.88154 -54.308315 120.31851 -83.36007 11.598269 48.71187 34.607468 -75.159775 30.441772 12.107807 38.637074 134.31007 77.735214 143.58519 -33.470985 -134.72874 -1.3730594 -69.97352 -4.116015 36.599735 -22.771395 197.46454 54.04169 -89.30549 3.8267312 57.82508 80.40871 65.6799 -18.177135 -28.174421 3.8756118 117.39631 109.11451 -30.764673 -23.065828 -71.52254 12.300474 -77.06015 15.187839 14.248529 -14.354766 12.023716 -46.5089 34.48206 -1.2334671 56.67451 43.687862 26.521881 38.91026 12.090449 50.317307 28.933605 10.917233 20.264103 14.33782 -1.8197019 -8.402826 43.505226 98.28484 40.441414 -8.155548 -4.4480295 -0.42133632 -0.11372327 56.656834 21.847914 -20.83315 -51.459084 -24.27754 -26.043283 61.90227 -23.398266 -7.0909376 40.833492 -34.62933 -11.738513 5.7406635 -15.617113 74.74288 -45.61101 -62.68423 -68.30791 39.930527 20.203424 48.862484 1.9915469 24.096142 11.851215 3.0533428 -4.9906077 6.8208623 71.841705 -2.258614 -109.12 -55.913418 -11.8754015 -2.650357 -2.8214 -21.896544 60.835953 8.690708 8.587282 -49.040836 -26.549694 -11.903975 34.6265 26.74345 -40.303642 43.946384 36.033688 52.58289 7.648095 -99.58051 -39.874306 26.021557 -45.713943 -50.98565 17.667965 -10.264698 15.406387 -29.90089 50.228516 43.21208 78.632416 -26.415506 11.115568 5.9388566 2.9691892 13.664315 112.09048 97.855995 -19.135406 -49.186844 49.62045 45.39604 -6.2634454 -9.972807 20.546041 9.504181 75.016396 -64.953804 -41.22408 -19.834667 88.41223 18.831411 53.73902 -58.807457 134.92427 -22.163074 24.079464 -121.826706 -25.647425 -29.428259 66.89755 35.875908	PubChem CID 91849816 is a polysaccharide with molecular formula C129H211N9O97S consisting of NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal3S(b1-4)GlcNAc(b1-4)]Man(a1-3)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-2)[NeuAc(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc. It is a polysaccharide, a member of N-acetylneuraminic acids and a polysaccharide sulfate.
54584203	6.491518 18.126978 5.5568542 -4.874684 -8.38445 -39.782135 -3.0063488 -3.289529 28.613865 17.720245 9.208126 -17.513079 -23.271158 30.65691 14.555905 -1.036019 30.595304 -18.248348 -52.894302 27.483246 -14.110667 -42.73747 -30.37729 -6.5058603 -29.230505 8.336165 1.9205284 30.526817 3.8054643 -17.261326 9.069178 0.31676662 3.5515084 24.967852 47.165848 -3.005453 -10.6099825 24.608835 -5.3788223 -0.8963111 -32.68395 14.777724 18.409176 -2.042935 -6.893936 -2.1542459 0.09219894 10.695108 -7.8369575 42.916103 21.414137 -16.977379 22.841623 1.9662471 28.896128 16.779713 -8.448601 30.466537 -9.316866 -3.370654 18.884691 -24.70541 -5.692793 31.17389 -18.103432 -8.794188 10.586488 13.037751 1.4121428 -20.931828 -8.964919 8.772997 -27.096115 5.9812474 9.389797 -18.544807 -31.381258 37.30969 4.9040346 12.45149 -20.05767 -16.516165 -9.755851 16.6383 12.600788 -11.953031 17.309795 -3.4081836 26.745617 -10.521805 5.2477226 -5.316762 -8.390913 7.7590055 -5.6392174 -1.6474891 14.449768 9.705809 -9.189826 -13.886481 18.549843 -17.789392 -30.956118 1.3187213 26.83002 17.727507 -11.740849 -13.595535 -2.8604472 19.576574 -23.530525 19.506222 14.202485 -4.673046 38.677055 -25.139496 -8.521369 7.168023 28.75931 24.796797 21.519865 11.831831 -25.070517 -11.414852 24.696 -52.10009 38.788822 18.433903 -29.680851 23.141457 -1.980573 7.784838 -34.393154 29.456175 51.595337 17.07043 15.268842 -3.5248165 38.289066 35.436836 -22.662096 0.7322886 9.309746 11.400191 40.209454 -22.154425 -24.85556 33.89088 -26.380737 3.718132 8.470888 4.8709345 -22.501152 8.401671 8.093707 11.477621 39.179173 23.884638 44.505394 -14.686336 -39.667828 3.907523 -20.065454 -3.629594 -8.993485 -2.8761063 65.13007 17.078543 -29.14095 -8.47339 19.289454 29.028759 14.037587 -3.2094126 -9.290999 -1.013293 18.024984 29.172085 -8.994407 2.160141 -26.75786 9.337557 -31.146442 -0.87575376 9.72365 -6.075782 -1.3255109 -14.133954 8.220623 -1.2022539 22.990051 15.605745 10.816553 3.629099 8.420833 14.334345 14.505417 -0.11342074 6.2196336 7.8424697 5.8948894 4.468757 17.150517 37.07943 15.402507 5.1410174 5.6807704 0.9734215 4.255508 24.06469 5.385493 -6.900433 -26.653543 -17.1639 -4.093858 17.535717 -1.1000155 -4.066524 9.178301 -7.5680075 4.2175364 -12.179422 -8.831605 15.812771 -5.3439865 -31.621136 -20.993383 10.592014 12.551685 15.840757 1.7153317 7.172461 10.962802 -1.2050506 -1.7191674 7.4787173 24.884987 -0.40174726 -28.69001 -25.701162 -14.366767 -3.0577836 -10.779528 2.8595707 6.8446445 0.58338815 1.1973032 -2.245762 -10.873164 -13.981897 7.023394 7.2738147 -17.767286 11.124377 13.575233 29.30671 6.682651 -33.578365 -6.7377253 7.98588 -26.805948 -7.479876 -2.3538592 -1.289956 -2.1107843 -16.112808 16.60647 7.3854694 23.89117 -6.668046 3.945438 -0.488226 -3.442571 17.034336 37.456223 23.83426 -5.461584 -9.54503 6.5380588 3.5496938 -12.237968 -11.848625 3.2200692 1.6874186 14.472907 -24.403223 -27.564299 -9.374052 33.3422 11.706182 15.318831 -14.737828 51.24451 3.9487207 0.027002126 -44.22197 -1.7837617 -15.270304 18.049995 15.636464	Gordonoside N is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
15689656	-2.8251987 6.8480816 0.1468414 -1.6527246 0.4361917 -15.300318 -6.0161943 -0.3163197 4.4844995 3.1488388 7.377743 -9.845953 -4.120109 15.960571 7.916353 0.050146073 7.2501855 -2.9860044 -20.895288 11.593186 -4.723002 -9.2899885 -5.3365664 -7.9096184 -4.957285 0.66187996 -1.4847265 12.8370285 0.065796 -3.3124244 4.7163177 -1.6841675 6.7077436 8.701826 8.7905 2.6734772 -1.8977888 6.51654 0.3531512 -3.6152687 -7.790903 4.900828 -0.08813933 -5.019773 2.641418 -6.7258387 7.140432 -3.3203394 1.2240477 13.313379 7.912759 -4.092205 7.862703 3.3591156 5.3476586 3.2750652 -6.211973 1.4329643 -5.6525006 -2.3268223 -1.3964071 -4.716883 -4.6623793 6.4125023 -1.766998 -3.8597074 2.490008 2.51509 -1.0677147 -0.6106525 1.0692548 2.2331097 -2.6451519 3.4882839 -0.041537926 -5.7316227 -14.209496 15.112657 6.8776298 6.5997543 -3.0045867 -7.283957 -2.3799398 1.0152125 2.6513972 -3.324829 2.2956932 -4.5112944 13.849792 -5.665699 -2.3165107 -5.934198 -1.0220207 0.5070469 1.1608611 -0.19453052 4.194938 2.295653 -3.0491204 -2.509851 4.0480895 -8.475186 -12.82732 -3.3474758 9.44674 6.101653 -1.3847479 -5.9851656 2.6906557 3.6247106 -6.0160413 -0.09531425 -0.3967048 -2.8284204 14.566749 -8.599554 -0.799873 1.9958038 7.430075 7.5152674 7.6318445 2.600873 -8.409954 -1.8847603 10.84174 -16.830963 12.073151 8.104509 -10.346189 5.4923654 1.2601848 3.5244 -12.799729 7.0824113 18.037859 7.961123 2.7323396 -3.2696447 8.315388 12.074753 -6.968792 -0.7465825 0.5293257 4.916933 15.902794 -8.890937 -5.554986 6.654036 -11.2545 3.9152668 10.252387 -1.5769652 -15.500427 3.8494911 -2.5638433 5.4703207 13.355505 3.2156174 9.150626 -9.187613 -12.350651 0.29441082 -5.6622114 -3.2175913 8.703237 -4.4439397 21.602823 8.759644 -6.3056765 -4.3627462 3.5646422 5.5097075 8.489486 -3.9470901 0.2548021 -1.5049436 7.4539123 7.334165 -6.0835085 2.4263136 -1.0994645 0.81527966 -11.084523 -2.752331 5.241796 -3.9832482 -2.5362775 -2.4731262 0.58520925 1.14508 6.323193 -0.5593485 2.0538697 2.398393 -5.200829 2.9059954 3.9257765 -2.5055027 1.281795 0.3245438 4.5537925 -5.844815 5.676892 8.783987 4.482015 -0.2557104 -4.1611958 -0.28706545 3.5209072 6.2740865 -1.3139637 3.2442515 -3.2113192 -3.4275284 2.173271 5.8867326 -1.0712917 3.2010632 0.8949826 -5.6526875 4.5904474 -9.311403 -5.778888 2.5437024 -6.542777 -7.100674 2.1784134 -1.0074344 3.1013837 -2.1559048 4.0242124 8.178386 3.3230965 -1.0725248 -3.2159157 2.0482652 1.9459946 1.4582796 -7.0122676 -4.5144253 -2.160758 -7.5909457 -4.383271 -0.44530523 4.104836 -0.54806757 4.5126276 -2.7988503 -3.3342142 -0.32413954 0.85930055 7.3224654 2.445545 2.8221023 -0.4869018 3.0387092 2.7796936 -12.51308 -2.7434065 -3.0456157 -6.2514596 -6.936091 -3.1430159 3.481661 -7.174689 -3.3218794 0.4436221 2.8501475 4.3631396 4.2320685 2.746748 -3.3611653 0.77416337 8.958817 16.5367 1.941019 4.2053785 1.8178343 3.7301679 1.0310106 -10.013254 -8.891054 -6.8490443 7.027677 9.247595 -9.303864 0.44299635 -3.4759698 11.988151 2.0237837 2.1259956 -0.98855734 16.447409 -2.7777178 4.163914 -11.078707 -0.1667602 -4.2670083 5.266911 8.210309	(3R)-7,2'-dihydroxy-3',4'-dimethoxyisoflavan-7-O-beta-D-glucopyranoside is a monosaccharide derivative that is (R)-isoflavan substituted by a hydroxy group substituted at position 2', methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 7 respectively. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of hydroxyisoflavans, a methoxyisoflavan and a monosaccharide derivative. It derives from a hydride of a (R)-isoflavan.
16599	-2.0881953 9.140356 -8.56541 -3.3073955 2.2273033 -7.4279494 -9.755865 5.7530947 -12.691204 9.434326 10.349865 -10.813322 2.4911263 10.892844 11.568201 -5.776315 2.526511 0.24818164 -15.399829 5.7339635 -7.3270593 -3.4611735 -0.060182713 -7.1091356 3.0921755 0.88489264 -4.832575 8.578179 1.3642159 -15.593749 0.59996736 -0.41008294 -0.55565727 7.1318426 4.0853395 4.797956 0.49574035 7.2379026 2.0652483 -2.7874584 -3.8882363 3.6292796 4.5845766 -10.210738 -1.4161227 -1.9171666 10.936386 -8.782227 -2.1894877 5.194342 11.744508 -4.36827 8.321675 4.112396 -1.1339834 -1.1003112 -4.4375563 -10.6313505 -8.593266 0.34716862 -0.20505324 0.34560618 -0.25151128 4.19973 -5.2116475 6.2966857 -0.48851174 -2.3718066 -4.869019 2.8136876 -1.5766776 0.70174575 -5.1755295 3.0451822 -2.4563646 -2.4821274 -3.9722888 6.870576 11.178823 9.566254 3.1080565 -3.9878654 0.4814585 2.0042105 0.65827894 -2.2440817 5.613346 -4.02491 8.606636 -1.5510135 0.29991964 -7.757015 -2.1962812 -1.3892453 3.0909796 2.4762945 -0.7161009 -1.7576246 -5.0978217 -2.7203999 -7.287288 -8.659708 -5.0690813 -1.5096949 5.527444 3.293454 0.9506602 -8.32447 0.1997992 1.9164563 -9.160141 -3.8840044 -9.461516 -5.742837 8.694056 -1.813647 7.1391273 4.94657 -2.3648355 8.554947 4.545804 -3.1222963 -3.8548794 0.5381235 11.599508 -11.420799 7.0819097 10.477868 1.710852 4.3596454 12.155542 0.011811718 -14.24429 3.7932646 5.831943 5.7258296 -2.7105074 -8.680741 0.16578473 4.103424 -5.7504597 0.9490652 -0.2692647 2.1505604 11.378124 -6.334905 0.59575355 -0.14807102 -9.134401 2.7256498 13.096851 -12.311872 -17.764261 5.7498984 -4.2110887 -5.6409664 3.350153 -1.9288696 1.1736662 -11.164804 1.3395126 -1.7013429 -8.326641 -0.78075767 9.758723 -3.5575662 14.468067 9.805221 -6.0028477 -1.4410223 2.371004 0.0964334 8.007487 4.7457056 7.187466 -7.0112667 7.07855 0.10351464 -11.404262 0.14814647 11.478748 1.2854996 -8.966596 -4.1488895 4.728762 -0.648191 -14.778149 8.804214 -4.417428 0.06306127 10.479976 -1.9106699 -1.1523628 -0.017244726 -5.555452 -7.2636814 7.2819843 0.34556597 -0.7713492 3.1211123 4.6770062 -16.47941 0.58240527 1.2890576 2.9699411 2.5097322 2.6594036 -3.274112 7.511538 4.3291855 -4.880108 15.65698 8.131103 1.1064646 10.058683 3.3701036 -2.5407963 8.579407 -0.7347087 -4.8131094 2.6592531 -15.494484 -9.444106 -4.8378444 -8.573553 1.8595796 9.849685 -4.3787518 4.3370047 -4.032553 5.7403636 14.711963 2.8193152 -4.5769544 -1.591189 3.461664 -7.0103707 -0.87107563 2.6596076 -4.40669 -0.84442616 -6.0219755 -4.700013 2.182074 -8.985446 -4.4532356 7.3399706 0.945961 -9.60104 3.7867746 4.019597 7.400385 8.734291 3.2994099 -2.629578 0.64251375 5.4491134 -3.14525 0.46093863 -11.805747 0.048032194 -0.5455932 -9.419939 4.9279137 -8.496805 0.27035478 -2.1346545 -0.11584669 2.2984943 11.306352 0.18503064 -3.0866551 1.0137343 11.1098585 14.042901 -11.197618 3.7601407 11.003548 4.603418 -3.6284473 -11.7927475 -11.419865 -3.8974922 14.209764 4.1551633 -3.0295506 8.528853 -2.5956395 5.613997 2.0237243 0.5085628 2.6720119 8.8601 -4.804975 2.7011657 -7.9467955 5.6899457 3.899622 2.816249 5.899858	Victoria blue R is an iminium salt composed of 4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains a victoria blue R(1+).
91851695	-2.327127 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.9076033 -1.6525576 -7.1546874 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513072 -14.7793 3.5481265 -2.700586 1.772574 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.50187683 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306704 4.6861644 -9.418024 0.46202618 6.70733 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477347 -2.0348854 2.1492689 -8.80338 -8.832501 -6.049773 2.815163 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550178 -0.08778374 -4.3583045 11.021787 -0.62583166 -16.698608 -0.21127227 12.198044 5.784292 0.05041644 3.8765006 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214168 -0.7663039 4.587366 -12.976498 18.285799 26.465324 6.0833225 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550253 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275757 4.8924317 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.24226 -21.038946 1.776036 -9.642931 -0.6868724 7.0062685 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476357 -0.7403699 -13.8894005 2.8463154 -12.124666 -0.41905314 1.3232123 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778345 0.6092334 10.130746 1.7699369 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.0818624 0.68873054 -0.170643 10.499932 2.9981654 -2.367713 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070944 6.167767 -9.09569 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.65585315 -16.437561 -7.2368507 -5.533235 -3.2487826 -1.6534989 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.56999 3.8585749 3.9902976 -8.913228 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.997363 -9.8645935 -7.671033 3.9322753 -0.30997434 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.45074916 19.15846 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056293 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-D-Manp-(1->3)-beta-D-Manp-(1->2)-beta-D-Manp is a mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It derives from a beta-D-Manp-(1->2)-beta-D-Manp and an alpha-D-Manp-(1->3)-beta-D-Manp.
70680302	-4.541374 14.028371 6.161801 -3.0217226 -3.5676098 -33.3742 2.7375414 -1.9530036 17.606623 7.108301 1.2144643 -8.642381 -15.72561 10.816726 7.040487 -1.1431249 10.342669 -13.005379 -39.657425 19.704475 -10.673662 -28.225689 -18.701794 -8.886878 -13.317313 5.350091 5.7462792 11.728391 2.530618 -11.584149 5.2811656 -6.6165376 2.7178178 16.00965 27.614038 1.9421277 -9.132237 17.202631 0.68380743 0.73944587 -19.08293 7.799154 -0.10040638 0.0074965954 -6.089256 -0.20634371 -2.0280955 12.351355 -5.071399 33.207897 13.706924 -4.614072 16.15675 3.3959808 22.542887 3.2060442 -4.6616044 19.654911 -5.841215 -3.970436 9.512598 -13.641354 3.3005137 14.306217 -11.237329 -1.7175198 10.260947 6.9815693 -1.1545585 -11.9501095 0.9700881 7.9860425 -18.693275 5.6933208 0.3291008 -9.536558 -25.64183 18.294086 0.8771327 6.079794 -16.798956 -12.888535 -7.677453 6.1131096 10.299284 -6.5213146 14.273825 4.729539 14.833964 -3.7471895 -1.1825637 -2.1119533 -1.4687289 6.5608544 -2.773218 -1.8686444 13.286082 4.1381073 -2.6217148 -7.230177 17.025578 -3.2362301 -22.888437 -3.599615 15.770029 5.297361 -5.2809634 4.579916 1.2735292 9.504102 -12.256714 7.6115212 4.8310328 -3.3993156 24.977022 -16.08177 -7.7901115 10.088702 17.497868 12.977759 12.619697 6.5248737 -19.259226 -6.3076067 12.030971 -29.503323 24.894278 16.479376 -20.6521 13.197472 -0.38030165 9.5231695 -24.410841 26.334696 36.289368 4.651822 6.466725 -4.9672337 29.7067 21.766903 -13.203519 -1.1995445 5.304589 8.300026 34.446686 -15.569293 -13.256093 25.902836 -18.851559 2.8237612 10.534966 8.710475 -18.489317 6.9352674 3.0401857 8.709592 31.31071 17.082369 31.221596 -8.741178 -29.09131 0.20358707 -14.403686 -1.1326851 6.9309945 -4.6962457 45.726315 11.198905 -18.989676 0.53758466 12.538754 18.718325 14.22936 -4.4192657 -6.8506417 2.2473626 25.24949 23.883282 -6.730509 -3.7573614 -17.213455 0.9338085 -18.498549 3.583149 2.823282 -4.198082 3.5287776 -10.371056 8.0479965 -0.5256068 12.8659725 10.452931 5.776824 8.203385 3.357674 12.347623 7.287814 2.8083258 4.9343467 2.4366136 1.6079955 0.8047682 9.951046 21.449139 9.85065 -1.732282 -1.1310852 -0.6755707 1.1185396 12.587061 6.880914 -3.6035798 -12.216693 -4.9357996 -5.9158716 13.164926 -4.6498723 -0.5724692 9.60228 -8.698355 -2.2657325 -0.6771356 -2.0119848 17.79299 -11.255853 -14.92536 -15.270243 8.395876 4.699952 9.685506 2.0556068 5.2973742 3.4165173 2.074475 -1.6048388 -0.3409741 16.046883 0.22696437 -24.401228 -13.619386 -4.1430883 -1.5283597 -2.702169 -3.1148117 15.109597 2.1085556 0.671752 -10.00429 -5.8539724 -3.4799702 9.024956 5.8489165 -10.63273 11.508431 9.97041 11.956989 2.0154047 -22.06046 -9.345144 7.3041844 -12.179992 -10.64205 3.8954568 -0.83158654 2.9830773 -5.606159 12.400709 7.758718 17.633383 -5.488947 2.967583 1.5311776 -1.7488825 2.0885723 25.437077 23.234625 -4.0000963 -10.804067 9.336896 9.970034 -0.8241704 -2.454881 4.4319377 1.6341888 16.40691 -13.944091 -11.134301 -5.0849595 20.146313 4.8464336 9.879826 -13.585489 31.222212 -5.5555005 3.6485887 -27.973696 -4.874258 -7.59156 14.539701 8.271121	Alpha-KDN-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino tetrasaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (2->3) and (1->4), with an alpha-L-fucose residue linked (1->3) to the N-acetyl-D-glucosamine at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
121596220	0.21200252 1.5415561 1.2369744 -4.4673805 -0.29670727 -7.315293 -0.59640086 0.98657864 -2.361002 1.3831022 4.8971453 -5.133702 0.6424413 2.0370495 -1.2452738 -2.8695104 -3.1618872 -0.65282035 -7.703954 2.3389971 -4.8763633 -6.271051 -1.5631552 -3.960937 -3.4038072 2.3813326 0.88268894 6.6129518 -1.3115969 -6.7027993 -1.3734734 -6.2160287 -2.135347 2.6037018 3.9830246 3.5786238 -1.7250972 7.0449567 0.9950966 7.3744354 -3.6530688 -1.572273 -1.5812529 -0.930166 -6.513034 0.8525101 2.1853898 -0.8255784 -0.7398995 1.4108276 6.64084 -0.114093795 3.611536 0.5028665 5.7339892 -1.5974982 3.1386282 -0.30796427 -2.172336 -1.9293563 0.25848567 -4.1675467 2.3324115 3.9077165 -2.514874 3.5242352 3.4978104 0.69458294 2.8492405 -2.7586288 0.6042943 4.5310574 -5.6096077 0.46995687 -2.6386054 0.009250425 -5.9914207 0.43882975 0.09806383 5.6145635 -3.38469 -1.8827852 -2.3519807 2.9240913 2.213694 -3.3237462 0.450974 3.8148608 3.439403 1.1947112 -3.2956967 0.6858224 0.6405009 1.3657967 -3.553095 3.5061986 2.8378441 0.41251242 -1.1817266 0.32612878 2.6757522 -1.1220238 -1.2595556 -2.2803204 -6.036257 -1.450199 -2.457844 -4.407901 0.7575731 5.2350597 -3.8023984 -2.8868005 -6.2653303 0.19776782 3.535231 3.7801096 1.6333805 2.1607857 2.2324462 1.7645146 5.2014318 -1.8953159 -2.2544317 -0.96493673 0.019975469 -9.568321 8.614903 9.422562 -0.17634884 2.2589502 5.620787 -1.9775325 -5.188346 2.1498284 2.800909 2.132214 0.7092512 -0.22464493 9.491487 0.18976888 -3.022079 0.36395857 -0.38717383 3.243096 7.582001 -6.786762 1.2119292 3.7846775 -1.5779512 -0.025167331 0.59133255 -0.36965352 -8.96414 0.4614791 -0.13456614 1.5789149 2.838499 3.272588 6.4658837 -1.1318206 -5.2724957 4.771136 -0.8670736 -6.1633873 1.3000044 -5.6866226 3.8371959 5.4715447 -2.6195445 3.63131 2.299906 6.2972226 0.86238134 4.7374563 0.53822446 -1.0819535 8.80624 4.253119 -3.8629735 -7.8111277 4.8096695 0.7946509 -4.3517327 -2.383934 2.6292214 0.16145086 -7.624478 4.0320463 1.5668775 4.4637175 8.144605 9.201025 1.4584002 -2.8956172 -1.9061941 -0.98923326 2.5106354 3.7174687 0.9720905 -0.6757238 -4.821165 -0.7005599 1.6861248 2.653076 1.3481451 0.01345741 3.3861325 0.30430752 4.3540187 3.2311857 -1.4958663 -1.7761064 -1.0378025 -0.74124575 0.052482113 1.8168805 -3.3426418 -0.15440868 4.401035 0.5738417 -0.0499025 3.6028154 -3.6023965 1.4541979 -7.66754 -1.5568535 -2.0682523 1.9362859 -2.7059536 2.0604846 4.7761064 4.564905 -4.117453 -4.478301 5.2335944 0.7427546 5.1340084 -1.8360646 -2.9961965 -0.07331115 0.736274 2.3052409 0.47184485 -1.8650124 2.4693716 -2.2647834 -1.5569535 2.294601 -2.7225382 -0.3618135 3.3350685 4.6390853 -0.8928002 1.6119238 -1.081705 0.5273373 3.7912912 -1.2935804 0.48757935 -1.227469 3.398649 -3.8726058 0.5673053 -2.3922868 3.3717406 3.140018 0.8406325 -1.2922856 4.3290725 -2.085703 -2.5385015 -0.009529278 5.111659 6.270444 4.9851937 0.720024 1.7666416 -1.6646788 -1.8759845 -4.548078 -3.2653234 -0.593117 -2.3109138 1.0620921 3.6445386 1.3556153 2.9958158 -2.1282902 0.90978247 -1.7585999 9.339651 2.8387637 4.0916896 -5.3583407 -0.006874606 -7.8664284 -3.5020704 3.0344226 4.2880883 3.0425572	O-methylmalonylcarnitine(1-) is a dicarboxylic acid monoanion that is the conjugate base of O-methylmalonylcarnitine; major species at pH 7.3. It is a conjugate base of an O-methylmalonylcarnitine.
121225529	1.1791556 21.01859 -0.86870676 -23.275955 -7.813979 -30.790165 -4.0813293 15.919925 3.38353 25.80952 21.34516 -18.325378 7.6490164 12.797814 13.890359 -20.291332 17.614466 -5.006879 -56.55198 0.6430782 -8.6610565 -30.742645 -25.319862 -30.037474 -21.255095 -1.2014374 10.838527 49.567715 -13.961278 -24.414742 -1.6805662 -2.8192053 7.854999 16.462208 42.989525 14.692316 -4.0481067 26.475895 1.8826287 -1.5842397 2.7934766 -1.9443727 -4.9150577 -22.014057 -29.57966 9.279956 1.0862958 12.003169 -4.5131803 31.417782 31.241259 -12.562633 32.797348 27.069824 32.744274 -11.899011 -10.365838 2.677197 -11.319738 -24.37703 18.573149 -25.667261 10.110733 38.727222 -17.67269 10.960351 14.260725 -7.7796235 24.558475 -4.853528 14.119791 17.798927 -46.343067 12.89468 -9.272862 -1.2289412 -37.96604 19.28225 11.656301 -7.5363703 -27.900951 -7.911259 -12.771126 13.782786 9.327535 -3.7964494 17.188105 0.1362444 31.250612 -10.956613 -6.005144 9.495273 26.20888 8.139192 -6.180758 -3.190421 28.351213 -0.45439416 14.0187435 -6.145251 23.313684 2.1357105 -34.559002 -14.403443 -7.565247 12.3635235 -4.7147045 -4.06142 18.418787 23.80075 -21.51996 8.858043 -29.392237 -4.578734 9.3405285 -18.042181 -18.09309 13.945521 25.774641 38.28629 34.459877 8.987688 2.0744352 8.466528 14.269223 -59.307667 44.319405 35.814083 -15.977425 35.27812 19.03187 1.2058272 -40.81417 35.915283 48.142258 -4.404243 5.5925384 6.709665 68.72115 38.0024 -25.100525 -1.5887209 -2.3598619 26.146036 42.60144 -72.22581 -12.753834 33.47526 -52.06161 8.7518425 -2.142228 3.984882 -54.398342 20.75457 9.501964 2.2286673 37.43933 47.937263 65.008575 -22.12678 -56.706047 10.247758 -24.25263 -24.314228 16.118965 -7.916551 36.408947 34.116024 -33.819267 7.965902 21.92485 40.952175 7.8769617 6.098414 -20.35272 -11.403678 52.808044 38.177868 -16.121077 -19.460989 -9.783366 2.821518 -29.766224 -0.7777499 26.917479 6.843316 -7.806093 -5.542184 6.217197 5.1401315 10.484865 42.482105 15.66953 -6.4907246 2.8509564 12.972194 22.38717 2.222249 3.9382317 13.929867 -8.415626 -3.0186768 21.722643 30.08344 5.542081 -5.59755 5.1487136 -9.437131 9.445677 13.772366 -12.871706 6.4722824 -5.734221 -25.706678 4.4388704 2.9696434 2.7844362 -0.7056703 33.012196 -9.978024 -6.184652 23.619534 -20.750288 23.532646 -40.370537 4.7238393 -21.176626 13.147027 1.1142498 13.939586 2.9940743 12.298948 -12.671317 -16.599237 7.3306904 4.2742496 24.158836 -16.994793 -28.107786 -28.057747 -3.6731935 11.42827 2.5882347 -16.913218 7.817248 9.864785 -1.7104558 -8.47266 -10.939564 21.469603 14.084973 1.9171455 -0.9728602 8.1115055 9.53839 -0.18332747 14.181286 -34.268597 -14.426459 -2.773628 -9.862525 -34.99355 -8.934761 -3.8519564 8.5657 12.22441 18.190657 13.861489 23.575827 -13.614379 -11.213086 -3.0677052 15.267663 2.7789237 20.685131 36.47853 -6.8439655 -11.769215 18.827583 7.970427 -23.729113 20.580467 -17.015125 -4.733363 28.444721 -16.342209 -6.2944713 -9.126798 38.68785 19.529036 29.691828 -1.4487455 32.154434 0.96970934 4.0909867 -33.544334 -2.103778 11.253848 17.616077 12.726926	4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-).
25034673	-2.339871 1.5990609 -1.518751 -2.5817454 -0.79371417 -6.282738 -5.5249696 2.851029 1.5007654 0.8433719 7.6121373 -9.268326 -0.17945541 12.916404 7.3341074 -0.94826806 6.1592517 -0.8465028 -11.475885 4.7443876 -3.4904623 -5.5712733 0.87686193 -4.904756 1.8975226 -0.69547886 -1.0495557 7.5310063 -3.274531 -2.8626866 0.2951121 -0.5470091 4.4709163 4.308598 0.876563 3.7479405 0.10122638 2.4405444 1.6951109 -2.097001 -0.5216007 1.5222613 -1.7281005 -8.213365 3.7237353 -2.2477112 7.8027725 -4.1045327 3.1224682 7.7649975 5.6237583 -2.1381285 2.587559 4.200155 -1.0272638 2.0594442 -5.7047887 -4.665407 -3.2151356 -1.5117764 -2.5119371 -2.657011 -2.4245787 1.7311575 -0.97176725 -1.9871699 1.1213367 3.146552 -0.52846414 4.229981 3.6697834 -2.1253648 -1.1754055 0.47220403 -2.9299297 -4.4219503 -7.024178 10.299338 8.239048 7.5855694 1.4829956 -4.0103874 0.27652812 0.37252885 1.415044 -0.45501086 -1.4091071 -2.670536 9.42596 -4.3925486 -2.0117476 -5.150683 -0.3629098 -0.28714162 2.9153657 1.0888112 2.6153998 1.0404775 -3.6708794 0.8746748 -1.4669844 -8.300075 -6.75532 -0.32530195 4.3149657 1.9414728 0.61168855 -5.7487397 2.519026 -1.4122335 -4.659318 -0.20298302 -2.1693707 -0.36254483 6.589121 -3.6992674 0.8514268 -1.7801062 2.4723125 7.1186566 4.786879 0.5633093 -4.0340624 -3.0265758 6.6716805 -6.5380964 5.7197995 3.9329925 -5.522219 2.1771808 2.8073277 1.6346138 -7.2113447 0.7360977 9.807575 5.5039487 -1.722969 -2.8654802 3.3040571 9.208435 -4.1102586 -3.124825 -3.2614064 4.6217966 9.354161 -5.8409567 -0.8887176 0.2546087 -5.4730034 0.23986192 7.0653925 -2.5803177 -13.707525 2.754469 -3.711894 2.2717016 5.4507627 1.5968902 0.33635467 -7.8211517 -3.0789773 0.49840862 -1.7305285 -3.6912816 10.100222 -3.2858286 9.062035 5.129147 -2.5230055 -3.5581093 0.7852309 2.8245854 5.2454653 -2.338811 1.0891551 -0.79645526 3.6929896 1.8405268 -2.911278 3.4033825 3.8846369 -1.1446991 -8.037703 -3.4423976 3.054642 -2.690521 -5.874884 4.2338905 -0.15155539 1.7272557 4.231625 -1.0081885 0.18721315 0.9517814 -6.1513114 -1.7928472 1.9470863 -2.8097835 -2.1762762 -1.957937 1.6262408 -6.4260826 1.4075563 2.9290087 -2.423499 -0.053432725 -1.6517093 -2.5975304 3.7663784 2.4374285 -2.977069 5.5010767 -0.22244811 0.07360038 3.4099717 1.2480465 -0.5117144 5.5946717 -1.9336483 -3.6261203 1.7092059 -7.467288 -5.5168076 -2.339878 -4.8459144 -2.1762922 8.142685 -3.2500849 2.5543847 -6.1454763 4.543503 9.890128 2.331063 -3.2604659 -3.7602544 -0.50255823 -1.754188 1.444201 -0.07039962 -2.3689477 1.1427263 -5.530658 -4.7909117 -0.14913951 1.4272673 -1.6064855 4.078882 -0.052388832 -2.895607 0.73892736 0.41283858 5.138177 4.5107064 -0.21752095 -3.74876 -0.7155309 2.0953498 -4.7874856 2.1442575 -7.1418543 0.06085442 -5.3764234 -4.7416716 5.1981993 -7.4941416 1.0676984 -1.2157934 -0.11595009 0.21451217 5.4339414 4.42845 -4.093276 -0.3137408 10.001565 8.689053 -2.518233 4.668433 5.4538865 2.6094387 -1.7922246 -8.942624 -5.9001303 -5.5654287 6.154322 5.458116 -5.1733656 2.638304 0.4648124 7.486238 1.9305271 0.23749837 0.8491478 7.12075 -2.2661054 1.9754196 -4.2910767 1.6647294 -1.3547843 1.9092454 4.0895624	1,8-dihydroxy-3-methoxy-6-methylxanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8, a methoxy group at position 3 and a methyl group at position 6. It has been isolated from Microdiplodia species. It has a role as a metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
25018459	-12.691512 15.606825 -18.870903 4.236922 -3.851266 -15.412773 -14.742445 1.6939068 -8.110155 7.344282 -1.7477118 -26.136179 -1.4600711 11.980385 -7.135742 -2.1755404 4.045637 8.292192 -24.266325 5.7773585 -17.590145 -6.9543467 -12.895675 -18.433617 -9.392758 9.545094 0.37198123 21.806316 -12.786594 -13.830765 -3.8423755 -9.412123 6.6715937 15.01815 12.362551 5.7116227 -6.5588846 -6.0112987 -7.4661665 4.6986494 -1.4659817 2.4004893 -2.800604 -4.9172754 -20.55912 -14.328782 8.823356 8.641299 2.8539164 11.020732 10.396941 -3.1042242 6.7763157 9.524917 -5.428275 -2.7873194 0.80313635 -5.294814 -10.226559 -4.8190804 -1.9082915 0.85196036 1.2396 15.08866 -8.769077 0.1530439 13.156561 17.854864 1.8632947 0.03512805 -4.1818447 16.977583 -15.432805 -13.341808 5.6390777 -11.216628 -16.440367 25.482386 17.705412 25.164799 5.150459 -16.798561 5.4114013 23.336521 0.5638311 -2.6598525 15.779238 -3.8702953 28.2371 -16.423634 -4.3796844 -13.935584 -1.4425776 5.607804 -14.176923 18.274973 -2.2963476 2.242253 -14.223871 -3.9225216 -8.490183 -12.247312 -25.885838 -5.317484 29.142534 -1.1788623 4.186781 -12.200467 -4.913581 26.500093 -9.420573 -19.812572 -21.033064 -5.320455 26.291681 -10.092254 14.260065 2.6250534 14.9266205 20.864334 2.959064 -4.554956 -28.094604 -6.653041 25.273579 -26.246155 35.03499 14.195167 7.1049953 19.639446 26.191336 -13.370475 -22.161219 17.315344 31.855154 5.425057 9.993214 -2.3842494 17.03482 20.66976 -4.2533755 -11.30859 1.4592863 23.474564 29.284101 -6.8973527 -6.4018707 16.783302 -18.546295 -2.49616 12.003298 -3.8102505 -44.699043 -0.30333892 0.2260684 -9.701191 28.40976 4.6576247 14.843022 -25.183937 -12.156199 7.289345 -33.5607 -11.170101 6.593205 -17.873255 33.79582 16.965225 -12.046036 -19.29734 -13.833159 9.158579 21.997143 -9.883421 1.3804616 -18.11942 7.8222237 23.988167 -15.319116 3.4094098 7.328409 -0.84346306 -13.996835 -13.738041 21.334211 -14.710256 -5.091509 17.387266 12.405271 0.2438812 28.53124 11.08777 9.704338 -9.760891 -15.100795 8.800541 8.445424 6.2633 0.29453343 -0.23200771 1.3359184 -25.198719 11.329525 18.585556 3.4346056 9.92132 9.112012 -12.288698 4.492242 9.800721 15.1995325 10.077034 10.529073 1.6433467 21.119875 9.600574 -0.21501684 -0.7194073 -10.651337 -3.7664568 17.768312 -35.697945 -15.041988 -7.4844756 -30.086514 -11.27505 7.4094634 -14.923063 -10.363541 -5.395592 -3.6761775 11.954206 5.032085 -2.6046665 2.0880725 0.035925053 10.536821 -0.2620589 9.633507 -3.888332 1.9592531 -16.280819 -13.321737 3.7508886 -3.7915473 -16.116192 6.3097687 0.78037345 -4.7549105 3.8582242 30.795656 13.809551 -6.4633293 6.627195 -16.070572 16.196108 18.61024 -22.127922 -1.8213443 -12.443043 -9.25006 -15.124903 -26.837173 6.3020406 -19.395624 -0.50072795 -1.3040812 5.301269 13.453323 11.357083 0.13594669 -10.718717 -6.439546 20.540768 23.462328 -16.469126 7.5287027 5.211135 -10.923083 -20.623613 -31.861866 -16.376787 -17.224745 13.042961 20.243298 -17.963554 -5.426674 3.4009645 24.691435 -4.656485 3.3197703 -11.769013 28.91883 -6.890056 0.585601 -17.42594 13.329419 -5.043593 -4.582703 13.642201	Cyclomontanin C is a homodetic cyclic peptide composed of L-asparaginyl, L-phenylalanyl, L-prolyl, L-threonyl, L-histidyl and L-valyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.
169569	3.0589554 3.6228228 -0.19598581 0.53573686 -3.2988245 -1.274909 2.6695533 0.6627969 0.6655802 2.4776351 4.803801 -2.5859709 -1.447709 0.3461161 -1.4669533 -5.0185 -1.6003096 -0.9905367 -3.2464623 2.8838296 -4.7716036 0.041139126 -3.0793366 1.1475354 -2.8893638 0.78834665 -0.6131781 -0.5904255 -0.55139726 -2.8148954 -2.4896572 -2.911711 1.4291542 1.8175272 3.222499 0.18493015 1.171411 2.66139 0.58400005 6.711746 -3.8362925 -2.2069952 -3.4098098 -0.41677177 -0.04120647 3.6724052 4.3682284 -4.6294355 -4.4174056 -3.866206 6.7611146 -0.31916425 4.0939207 3.4590697 5.3411837 2.0408676 0.5953853 -0.54871804 -4.3188496 -0.6973496 5.124764 -1.424169 0.09806214 -0.011317641 -0.8143448 2.3063736 2.361202 3.871549 -0.87169284 -1.0607646 1.9015114 -0.6260121 -6.4025 -1.7477235 -0.0696164 -1.9066606 -1.2797532 -1.9441613 3.9311142 1.6753241 -0.81886595 -5.276441 -4.8911796 0.42339894 -1.7143972 -4.0408506 1.9515923 5.540071 1.6552206 3.1661227 -1.0366187 -2.191754 -2.7921948 -0.5110162 -5.1212273 4.0864096 6.5431113 -1.3743944 1.3056706 -0.27032343 5.5288224 -1.94102 -4.4827986 -0.9784062 -3.083015 -3.377214 0.18349047 2.4571621 2.7778559 0.36793482 -4.0148478 1.4013975 3.6484764 0.5727737 4.4634337 2.8083224 -1.055799 -5.8871675 -0.19383341 -0.78837246 5.485274 -3.741954 -6.003512 -0.06720709 -1.996342 -1.0453541 3.5559158 3.1990352 -0.5551671 1.5894544 0.58870447 1.3646401 -2.0913033 -0.7994227 2.6532252 -0.19858171 6.916405 -1.1469841 2.9973118 -0.9973762 -0.23579705 -0.21786124 -0.31650338 1.3186501 4.530459 -0.40974274 -0.8853866 4.254644 1.885175 -0.106015496 2.5586262 -0.829705 -5.5891976 -2.3137207 -0.06677539 2.2380104 5.346109 0.9036021 -1.2045115 3.0449603 -0.40741783 1.4212581 -3.9249067 0.5161088 2.3281498 -6.2893624 4.9693346 1.8123945 -4.034804 0.913554 1.547605 0.020103116 1.689617 0.08387105 1.4174169 -0.79740566 3.8872066 3.055533 4.5733643 -2.1742914 0.21042046 0.7363055 -1.9250138 -2.9495347 -1.9506336 -0.62874866 -2.8156235 2.0244937 5.939532 -0.19621858 2.8482444 5.904116 1.1701673 2.1935842 -4.920781 1.5818014 4.995072 -0.7657131 -0.7010907 0.38824582 -3.8446543 -2.9982564 3.390112 6.5373573 0.45828587 0.5653129 2.3778207 2.1135788 4.7557907 6.4376802 -2.7177634 2.272557 -0.23025829 0.8814498 2.1871574 -1.6381539 -2.1067657 2.1956499 2.8913767 2.0458908 -0.1349735 -7.037375 -0.67784655 4.8146496 -2.8503454 -5.648299 0.65611124 -2.8932967 1.6463367 -1.3615434 3.2805564 5.2203407 0.22258681 4.9499893 1.6901841 -0.007116519 1.6660608 -0.8206692 0.42750454 0.42591467 4.605228 -4.245722 -5.581738 0.013268445 2.6181278 -2.0746865 1.5290048 2.8760288 -3.0457916 -2.0295262 2.0687075 1.5285528 2.429407 5.046015 -0.16756575 1.5945547 -0.010267602 -4.0029016 3.7614815 1.7657121 2.551452 0.5404993 3.611381 0.29329035 1.1901811 -1.3861932 -0.083180755 -0.41379905 3.6234715 0.14103523 3.2023776 3.1596518 5.928655 2.8837347 5.949018 -1.0271053 5.2086887 -1.2734034 -2.67987 1.0942242 0.8062463 -5.8180504 -6.335986 0.50189847 5.8726807 -5.6545396 -0.6564576 -1.2808828 -2.178627 0.5232068 7.710138 -4.3675885 5.7454143 -5.257136 -0.4443221 -5.0232506 -4.756168 3.3786342 7.5736375 -2.3078773	Trisodium phosphonoformate hexahydrate is the hexahydrate form of trisodium phosphonoformate. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is a hydrate and a one-carbon compound. It contains a trisodium phosphonoformate.
5280885	1.6178865 6.928249 -1.61749 -3.2879937 -2.132754 -5.4353356 -5.369339 3.2296877 -5.83515 7.14342 5.7145224 -6.969636 1.6936852 3.8517416 2.1793485 -3.4666579 2.694342 3.7211726 -10.247719 2.3299549 -4.240522 -5.4169087 -1.4097489 -7.94298 -3.0123625 4.511686 1.6435074 9.692916 -3.518633 -6.8147535 -1.2691786 -4.9655027 -1.4075227 6.1043806 8.234773 6.070672 -1.6117111 8.329813 -1.3465171 4.053278 -0.20884648 -4.3981614 1.914926 -3.08619 -7.166185 -0.0027564615 -0.12624674 1.1728208 -1.1077125 5.1821094 7.117276 2.550639 6.6408463 4.804162 2.0383554 -3.3606398 0.16568714 -1.7862846 0.16360116 -3.8299358 0.84514815 -8.185524 -0.40871587 8.763967 1.6573445 0.2586445 1.8724226 0.7121798 2.5969434 -3.778009 2.7899806 1.7096087 -4.6498666 1.9444742 -0.6502938 -0.114816174 -2.401543 7.4747677 3.3250313 2.8572679 -3.453222 -1.6468251 3.2088706 6.568597 2.3072543 -2.4448063 1.7836149 0.27337098 9.633224 -6.2649837 2.0082061 3.2162693 5.4162884 -1.7289155 -1.1474392 1.4754212 -0.9373858 -0.44721258 0.1304954 0.99027973 1.7899106 -0.48045295 -6.9494004 -2.7829518 -2.0715406 3.4514642 -0.5183842 0.17768413 1.0988111 5.8185234 -4.5009046 -0.8384117 -8.895289 -3.5604367 0.509972 0.4788933 -2.5273294 4.302498 4.7834244 7.2548127 8.113774 1.0794716 -2.6549692 -0.5338445 5.602372 -12.265546 8.404171 9.252098 -3.8661277 6.581213 10.146144 -3.2618253 -5.409968 1.6276386 7.996336 -1.4330283 2.4417217 2.2893684 9.8289795 3.5414438 -3.676252 -0.27513343 0.39995414 6.03501 8.849786 -10.458225 -3.4538293 5.869607 -6.4301662 0.8439617 1.9246271 -3.4281583 -11.863082 2.4632096 -2.4836817 0.38111636 4.6582975 7.27875 9.828599 -3.1742883 -8.834192 4.286788 -2.9512317 -6.0167055 6.3074393 -1.3396556 6.085804 6.7016687 -5.2729793 3.761831 0.8365009 6.893055 0.99527955 0.97319293 -0.5002463 0.022018656 9.267043 3.8165407 -5.709994 -4.3902054 2.3978972 1.5887202 -6.9531775 -0.5118631 6.403257 1.4651917 -6.0298643 1.8451426 3.1825562 5.5362415 3.3635664 9.248241 -0.2586761 -1.2372097 -0.20753288 3.1149714 5.9320116 4.132177 3.6164198 2.068733 -1.8529415 -3.0191176 2.1842825 2.8308973 2.6680963 -2.8422003 1.1948156 -5.124585 2.7403526 -0.10444463 -1.1592658 4.259282 5.324872 -6.985907 3.4130008 -2.3774533 -3.3100367 -3.417614 5.025205 -5.1248455 -1.5451788 3.1851203 -3.965089 4.4331656 -13.741277 0.86703426 -3.7400682 0.23110373 -3.8291206 2.6374402 3.8756626 2.8592486 0.005153183 -5.7049317 1.895983 -0.6315806 8.539516 -2.1734328 -5.4491167 -5.4631433 -2.663258 -3.2817378 -0.8883828 -2.0909646 1.6915903 0.5220506 -0.33117074 -1.2079226 -5.554531 4.020044 7.776771 2.4672544 -1.6146833 3.1453779 2.5961266 -3.3074408 9.174483 -3.9358451 -5.902 -4.0350757 1.73412 -5.7288804 -3.4769995 -2.3123145 0.0052694976 1.7141967 4.8080354 -5.073017 5.4540095 -1.7315116 -3.2677631 -1.4371822 -0.43026048 2.7873013 2.9187758 7.4154143 -0.82407486 -0.09032082 4.573834 -4.933986 -7.7743664 2.0889683 -1.3104821 1.4453355 7.2919807 2.1281397 -1.2351778 -0.8908351 6.809626 5.1042595 3.0805457 1.7716328 7.3601484 -1.9962425 2.1859016 -5.665529 5.206519 0.25382453 1.8799968 4.7266817	13,14-dihydro-Delta(12)-prostaglandin J2 is a member of the class of prostaglandins J that is prosta-5,9,12-trien-1-oic acid carrying oxo and hydsroxy substituents at positions 11 and 15 respectively (the 5Z,12E,15S-stereoisomer). It has a role as an antineoplastic agent and an antiviral agent. It is a prostaglandins J and a secondary alcohol. It derives from a prostaglandin J2. It is a conjugate acid of a 13,14-dihydro-Delta(12)-prostaglandin J2(1-).
121596240	11.854548 25.047218 2.6698306 -8.911838 1.4659444 -31.374432 -9.189194 14.732661 9.068295 21.195992 20.810678 -19.472456 -4.2930546 19.515423 8.418672 -8.596274 14.463621 -4.449537 -39.857773 17.71618 -28.065928 -27.625092 -26.879946 -15.669063 -24.80971 10.186833 5.219295 30.142855 -7.8111753 -20.664211 -1.18842 -0.561485 1.588929 21.217989 28.015583 7.8580036 1.938456 21.077509 -6.223902 4.83681 -19.2708 1.4100999 5.8634167 -9.617446 -18.184427 -2.6286485 11.532348 -1.9203508 -5.982259 12.750975 26.871675 -5.8789344 19.169262 8.035719 22.038645 0.51024765 3.5574176 3.1638634 -11.014809 -11.783306 12.110745 -17.328455 5.2729516 19.414518 -7.133729 -3.3154836 11.167126 8.167456 5.9371233 -3.1533873 -3.155724 11.330275 -25.813578 6.7125883 2.7355976 -3.8850462 -22.772789 15.013894 10.119121 10.256132 -10.237306 -13.60009 -3.152615 13.987331 4.35489 -9.498456 18.405943 5.346649 26.882364 -12.816275 -0.7093672 -3.055447 3.3281462 4.2353406 -11.646212 6.5723553 15.301145 0.035892874 0.8974027 0.036595885 9.627513 -0.1797547 -19.732985 -1.7107363 4.4718575 -0.042925104 -6.2584887 -9.266381 2.1395078 28.210636 -27.780146 -3.7247107 -5.905657 -2.4811962 22.377832 -5.290555 -3.940313 -0.9707712 19.489546 18.657242 22.519245 -1.0925145 -29.249662 -3.3150375 18.443783 -32.828117 37.316437 20.371597 -7.9735847 28.464813 16.484602 3.1953306 -25.142544 18.939589 33.113754 4.8577523 13.450585 3.1136577 32.750217 23.081776 -6.646287 -5.056012 4.824028 20.659231 27.55597 -24.411133 -10.373088 29.343493 -25.902124 2.6640737 13.169205 -1.8815358 -29.803267 2.6289718 -1.2797571 1.9447132 24.840405 23.418488 26.800251 -13.59451 -19.323442 5.0320582 -26.797308 -14.4712105 -2.0904698 -14.710948 34.815403 12.565281 -24.738598 -4.6727467 6.298828 15.764761 12.490622 -4.824543 -0.3992308 -11.163187 23.290577 19.021141 -0.9154312 -2.3867748 -0.31745702 5.633019 -14.894198 -4.280314 15.08069 0.5191289 -4.7942014 -2.5017154 6.5182567 3.1733184 21.421661 18.445652 7.8914332 -8.734804 -6.280425 6.611059 9.358007 -2.690597 -1.527577 1.4021571 -5.4636526 -11.966991 17.146402 24.176876 7.8747325 10.021303 6.021079 -4.405106 15.753163 18.62623 3.4362283 2.4502256 -6.0807505 -1.0936136 -0.1754371 13.929739 -3.1096904 4.7597647 11.559692 -0.48114127 1.7975818 -16.392368 -11.940817 8.431139 -15.267599 -18.97952 -6.6942887 1.0516316 1.6567047 1.1472884 0.73329556 12.933319 -1.0916784 -7.525393 3.6390464 4.601176 22.720142 -4.533504 -1.6032803 -12.762177 1.3611491 -1.4281005 -6.7196145 -4.0893517 8.413626 -2.5051992 2.8247974 -1.9623685 -4.3413587 -7.400297 17.147339 9.232092 1.9489691 2.8865383 -2.4943862 15.462506 9.724883 -21.280617 -3.8564968 -0.061005577 -7.0711513 -6.592732 -5.9538593 -0.66415715 2.2508771 -7.5938196 7.4814367 2.0581553 13.501272 -7.6719127 -1.1043615 5.514459 10.886932 5.6622496 31.06654 3.8167784 -0.89411217 -14.733813 -1.2598538 -2.6413362 -5.153013 -10.700725 -7.4696755 2.000997 15.150528 -16.88844 -11.448955 -9.513038 16.237982 -1.8665843 17.230753 -1.1154256 27.491531 -6.1040373 -0.2177425 -27.328266 -0.7644662 6.416204 7.9327307 11.636627	7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-) is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA.
86583435	6.485195 22.136612 4.4468617 -8.776214 8.496749 -26.603245 -3.2353954 17.41177 3.219933 14.010136 16.119343 -18.268562 -1.5858364 7.313728 4.8759375 -9.158102 6.142138 0.94216305 -36.759796 14.3849125 -22.373566 -19.738071 -18.169243 -21.529016 -17.037537 9.630667 4.632558 20.54073 -9.472427 -15.919947 0.8302063 -2.0518982 2.5143082 18.306776 21.464912 10.321297 1.5674504 24.475775 -1.2483518 6.1648264 -13.937325 -2.315714 -5.5790253 -8.378231 -23.473867 -0.37050742 5.9564595 1.9599457 -1.8700392 13.841124 22.461233 1.6932354 14.0174465 12.864102 19.984821 -8.1909685 4.321919 -0.76744163 -7.816842 -14.785893 3.857816 -17.685677 13.359149 22.111929 -2.2055686 -0.80916196 5.607985 0.7505902 5.999569 3.805204 0.32491153 6.90131 -22.835451 12.439977 -1.6980916 3.5349393 -17.614254 11.981877 6.0636716 7.146592 -12.023087 -10.042908 -0.2606657 12.068742 3.2374957 -4.0876966 14.704779 7.8426905 21.750107 -12.194162 -3.443809 0.8554319 9.078398 3.1615653 -5.2373047 -0.39600694 14.268564 -2.95672 8.218988 6.2427278 12.781914 11.24162 -14.162821 -2.9200268 -4.026725 -0.23651758 1.4129975 2.1317317 8.054042 25.781603 -20.002113 -2.1714554 -15.435611 -3.2149696 14.477205 -3.8612795 -3.489087 4.396852 15.738547 17.04144 21.452095 1.1258401 -28.889486 -0.99069846 11.945221 -26.235147 31.279745 19.670826 -4.367661 22.464443 18.31045 -1.5953066 -19.863993 21.384361 29.566479 -1.7307389 9.080487 1.9556944 32.88898 15.248098 -5.2531548 -5.379741 4.250166 18.774752 32.18587 -28.773363 -8.736445 30.14384 -26.921148 5.3420973 17.700838 0.07887043 -26.701834 5.998605 -10.179254 7.5807047 23.087421 25.404667 29.724756 -12.0278845 -17.89691 1.7393962 -24.694666 -13.041591 11.727587 -10.524874 33.563404 14.926927 -17.170513 0.9235722 8.213243 16.33058 12.118023 -6.1830125 0.08440011 -6.2466316 30.469313 11.998772 -8.086983 -10.819974 2.056253 -2.3600557 -9.20162 -1.0772572 18.93174 3.9841337 -3.053866 -3.964739 6.087828 2.6290507 16.704233 17.393082 1.6359907 -4.9135327 -5.019096 8.595989 3.035925 -0.5064521 -0.4954551 -1.5217721 -10.643986 -11.07033 13.771753 17.323135 4.1960654 -0.32047313 2.5760958 -3.7564728 12.183339 13.909995 3.4618282 4.208435 2.6706266 -0.1028053 0.5037426 11.981498 -9.363139 7.683197 16.183262 -3.9138417 -5.423645 -6.0187144 -9.304346 10.630242 -24.916567 -9.322939 -8.666814 2.6700895 -1.5406458 1.7822362 -0.26492205 13.487762 -9.404696 -7.4963574 0.23745622 1.8184237 22.653904 -3.341105 -5.8063745 -4.8805885 5.5733867 -1.0823056 0.59421605 -6.444357 14.934802 -0.43356752 1.832952 -10.48326 -6.0626216 1.5453786 17.144304 8.08974 4.541785 2.5442712 -2.6242948 6.699338 7.3797445 -23.679186 -8.405427 -3.73952 -2.4704893 -12.015436 -4.489198 -4.78967 9.243545 -3.407639 9.165017 -0.7273093 12.648545 -7.914672 -1.7242123 3.7020378 12.297816 -1.6636009 23.093641 10.4923315 -5.792247 -15.590988 3.402021 0.12577842 -1.1068153 -6.9243546 -8.734369 0.20578125 16.56378 -8.435939 0.70818186 -6.580805 11.67595 -3.7100983 17.384924 -3.35698 18.124554 -6.973209 3.449529 -22.482248 -0.1237436 8.13722 8.577141 10.053078	3-hydroxytetradecanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetradecanoic acid. It has a role as a bacterial metabolite. It is a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 3-hydroxytetradecanoic acid. It is a conjugate acid of a 3-hydroxytetradecanoyl-CoA(4-).
104794	3.8972003 7.7219434 -3.5527635 -2.833513 -0.8583823 -5.098355 -8.813858 2.545312 -2.6167405 8.238043 10.041628 -9.9891405 -0.34041357 13.360016 3.6718676 -1.9749022 7.5557113 2.0742137 -11.967382 7.318741 -8.622827 -6.327759 -7.330909 -7.295717 -4.456334 4.254463 -0.34231883 16.029308 -2.6522923 -7.687979 1.6958871 -0.6720476 1.5564784 8.216979 7.6421437 2.6477673 -1.315504 8.434354 -3.6874816 0.044596523 -5.6873264 0.4463182 9.300846 -4.383209 -1.8953655 -5.069798 6.1918488 -4.656155 -2.092444 5.3745704 9.108219 -2.3406868 7.0276456 2.2303166 0.3283608 2.154133 -0.7179295 -0.30979007 -3.059107 -1.4385198 2.781448 -4.852125 -4.3862076 8.378586 0.044668943 -1.8538408 1.1691653 2.4175005 1.3839829 -0.61629975 -2.564396 1.7677516 -2.3386123 1.7616 2.658805 -6.548375 -3.684845 11.777522 7.7645383 7.6535983 -3.0384455 -5.6720533 -0.17133918 7.322177 2.647776 -6.68377 3.7923632 -4.241265 16.93007 -8.150706 3.135085 -1.6867892 -0.5490393 1.0224258 -1.1924505 3.7605171 -1.2683808 -0.7098101 -3.4954073 1.5941054 -1.0182679 -7.4285636 -10.474463 0.5116325 5.221627 4.785621 -2.9438012 -9.354907 -3.5326715 11.234532 -8.637926 -0.3402533 -0.9637092 -1.5137458 9.346281 -5.294439 1.5440948 0.6832274 4.5736756 9.703099 5.0529823 1.6407952 -7.694042 -1.8806031 10.423044 -14.688844 11.8729315 7.6432033 -2.5336947 9.795567 9.448247 -1.1402124 -11.405283 2.835541 10.976729 3.780449 6.1135807 3.497263 7.241456 8.157912 -6.922733 0.73936415 1.518107 6.1077757 7.2359576 -7.0649548 -7.3173738 7.3984575 -7.177018 1.8569553 4.463635 -4.6754613 -9.536651 2.6319017 -1.5606995 -0.8333998 8.106461 3.8689876 7.3191185 -6.030153 -7.5863934 0.8493221 -11.272643 -5.2624154 0.7303933 -5.419807 11.36985 6.2553763 -6.6056647 -1.366178 -0.2959941 2.962774 4.375542 -0.94181114 0.1274669 -4.786724 3.4525232 6.1813216 -8.308959 0.8085672 3.5687368 6.0508065 -8.420538 -2.2753096 7.145569 -0.023258539 -4.484997 2.7699854 1.0410438 4.1283717 7.94265 5.1565657 2.9633567 -3.7075982 -2.5004094 1.3321062 5.4130025 1.6466591 3.2870119 3.4817119 2.2148032 -7.1049657 4.320859 5.4678226 4.678142 3.90934 0.864017 -2.2785442 1.8570712 4.7528615 -2.8441656 4.0572066 1.8788352 -5.264909 5.292305 2.0743399 -3.2687316 -1.2589374 -1.2588726 -1.7764606 6.598936 -9.2453575 -7.304909 -0.9317515 -6.904203 -4.8144403 1.222235 -3.215297 -0.787404 2.0138404 0.1648077 5.4588337 4.025037 -3.6492233 -0.8367655 3.040018 3.953954 2.034101 -0.24817693 -5.6210318 -3.9022126 -8.651251 -5.521505 0.87266016 -4.7050667 -1.5551708 5.823717 2.7456212 -5.4900346 -1.1550347 5.484305 4.896846 4.0845666 3.3051162 -2.9669507 3.192929 7.4779534 -7.7179747 -1.7121067 -4.672113 -4.05345 -2.4500787 -7.7175384 0.99091154 -8.14605 -4.618334 -0.40591228 -3.8372269 5.856766 2.3886003 -1.990493 -4.1285615 -3.0485735 8.649357 11.807838 -2.5589707 -0.048135877 -0.29942024 0.7517327 -7.260011 -12.488147 -9.595814 -4.6313868 4.1734037 7.035698 -6.158566 -5.1617017 -0.3934792 10.599954 4.9350696 1.0144968 0.2777297 13.925571 -1.4450147 2.4368424 -9.731178 4.9815855 -2.828791 1.4273796 9.012497	U-73122 is an aza-steroid that is 3-O-methyl-17beta-estradiol in which the 17beta-hydroxy group is replaced by a 6-(maleimid-1-yl)hexylamino group. An inibitor of phospholipase C. It has a role as an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is an aza-steroid, a member of maleimides and an aromatic ether. It derives from a 17beta-estradiol.
11859618	4.737189 3.1712513 0.072056144 -1.0453773 -1.1332716 -2.3440511 -3.4013224 -0.27163443 0.52406657 2.944444 1.932412 -1.1156585 -0.7085538 3.9546497 0.3168427 2.1141355 4.1504645 -0.49791655 -2.217724 3.7674835 -2.0092657 -1.0748744 -3.9805992 -1.3175766 -3.0257769 -0.07957213 0.37922236 5.312608 -0.6936119 -0.8976198 0.9816999 1.2070756 -0.6720022 2.169371 4.8369474 -2.2346787 -0.6993157 2.1942408 -1.5435494 -1.5507267 -3.358357 0.27828982 3.6269395 1.448768 0.60678166 -1.6135446 1.5615177 -0.8379109 -0.7763852 2.458645 2.3451095 -3.0770075 2.4947374 -1.4291841 1.832524 1.2380681 -0.78798765 2.7452497 -1.6366843 0.45844278 2.2278621 -2.1440277 -1.7851646 5.570869 -0.6813313 -0.96688 -0.93563575 0.7747029 0.47416973 -1.2468176 -2.429039 1.4954743 -1.8754253 0.33512515 1.4158777 -2.3620753 -2.7163777 4.254697 1.8404875 1.7076342 -1.5264748 -0.25941703 -0.29300407 3.4036453 -0.106842354 -4.0759115 2.7957997 -2.8436997 5.867165 -2.148983 1.9700041 -0.5714426 -2.1458917 1.1013064 -2.1479678 1.7156699 -0.81174403 -0.3448559 -0.6090238 -1.7083565 1.1266494 -3.2023644 -4.6040306 -0.13767526 4.2073603 1.9473077 -3.2901945 -2.6978846 -2.9608886 3.6533782 -2.7368596 0.4010402 3.9384103 0.5071516 4.3646197 -3.6401305 -0.54722804 0.8743209 3.6670225 1.6874901 1.1074487 1.0378404 -2.4111192 -0.26755497 3.609087 -4.8020644 4.783901 0.623547 -1.4477668 2.6245387 1.2341902 1.4815332 -4.263391 2.4556868 3.3321433 0.5509575 3.5182595 1.0703225 1.0468843 3.3897927 -2.4821956 0.9094924 0.59349793 0.094925635 0.88151973 0.6014486 -2.4507434 3.630035 -2.2925012 1.7351285 -0.3439594 0.63743615 -2.4858887 -0.72030205 1.3810287 -1.1064103 3.1741219 1.5636958 2.414398 -0.6097169 -4.1259522 -0.2940712 -3.6850517 -0.7792926 -3.9962585 -1.6986908 4.634253 1.8424413 -2.211873 -1.4057266 -0.8393404 1.0212398 0.7345847 0.5163543 -1.3962218 -0.06443472 0.02996251 4.5167003 -0.8293267 1.7976497 -1.5844352 2.6411438 -1.8760941 -0.2517385 1.1016117 -1.5551553 0.4150948 -1.61082 0.55775326 1.0547574 3.073905 2.9622982 1.2839465 -1.2380675 -0.23877336 1.8426721 1.7116592 0.12511268 1.056192 2.8665576 3.2586057 -0.30989525 2.624009 2.3423367 3.0573537 2.3474665 0.16515315 0.6979095 -0.2317492 4.1888704 0.55612814 -0.7620679 -2.08986 -0.91657037 0.24806467 2.1650703 1.1242994 -2.359357 -1.6446679 -1.1179093 2.235699 -3.5973155 0.09914216 -0.5146172 0.09742838 -3.8436356 -2.0840805 -1.1206138 0.7149646 1.7593868 0.74725163 -1.3483951 2.8778808 1.2830482 0.9315974 2.275416 1.327168 1.4931482 -0.81779736 -1.5629404 -1.8102403 -2.545506 -0.98559564 1.0958433 -2.3809962 -0.51208663 0.12969479 1.6470776 -1.0258834 -2.5933201 0.6307662 0.9026005 0.50301516 0.2699619 0.8179648 3.0621424 1.5976702 -3.8087583 -0.10782108 1.0152427 -2.3496058 1.3407156 -1.8449839 -1.2522411 -3.0080254 -1.9321611 -0.48293015 -1.4509312 3.038907 1.8273365 -0.55040926 -1.7484697 -1.2402986 1.8332071 4.071372 -1.6859399 -0.39229074 -2.4651344 -1.7255939 -2.6949472 -2.7659087 -3.1951566 -1.1000061 0.17269799 0.23678026 -4.858143 -2.8452585 -1.8045695 2.9185061 0.72197723 -0.65403175 -1.429611 5.65186 -0.11004193 -0.55145174 -4.6128726 0.26181695 -1.7130411 0.62217754 2.1983953	Tropinium is conjugate acid of tropine arising from protonation of the tertiary amino group. It is a conjugate acid of a tropine.
650	-0.3448608 0.31621507 -0.4742344 -1.0856085 -2.002493 -1.8866407 -0.1016366 0.55862844 -0.07580445 1.1040834 1.1021158 -0.79245746 0.24626578 -1.016448 -0.3363792 -1.214132 0.57377005 -0.70472276 -2.0688138 0.20247391 -0.14512736 -1.7341169 -0.8361571 -1.2986313 -0.79342234 -0.86713207 1.1636473 1.9198236 -0.64146566 -1.649972 -0.00095880684 -1.105391 0.23022074 1.3919796 0.8906433 1.4922321 0.048463643 0.9409697 0.77761793 1.4490823 0.45031577 1.9427185 -0.06764789 -0.76624846 -1.2935264 0.23162885 0.0027991086 0.58523756 -0.092903815 1.4642401 1.72908 -0.5477132 0.4843256 1.5363635 1.396605 0.3751582 0.35813618 -0.77146363 -0.02186738 -0.7961244 0.34286124 -0.34424138 0.95272374 1.5848897 -2.7679105 1.3355659 1.4593642 -0.07109094 0.58792603 0.69889545 1.0121711 1.3120239 -2.7519426 0.19816403 -0.44727254 -0.64977145 -2.1080353 -0.45956373 0.91570646 0.7402722 -1.6599071 -1.0487912 -0.84272015 1.383564 1.6838472 -1.2562802 0.0957641 -0.1967844 0.76816297 0.16497906 -0.8236042 0.52694505 -0.009306863 2.1281004 -0.83524954 0.47816348 1.8595642 -0.60974514 -0.2849474 -1.5739124 1.0905515 -0.6304221 -0.9265533 -1.0043358 -0.9988818 -0.03446032 -1.159528 -0.62086695 -0.11245085 1.1141096 -0.34957612 -0.5369438 -1.9836757 -0.24681792 0.31333834 -0.68309057 0.5787033 1.7855682 0.4267896 1.3125468 -0.14879327 0.37207836 0.47365385 -0.29799998 -0.031538665 -1.5974606 2.76313 1.8910203 0.04836981 1.3066349 1.4378264 0.8981331 -3.2007244 1.9370059 1.6936096 0.048634246 0.09039547 1.0391867 4.1295595 2.0838418 -0.76456666 -0.8104855 -1.1667812 1.5749974 2.112854 -3.733146 -0.8022375 1.1181327 -0.9283649 0.25993338 -0.6279758 -0.10637809 -2.2312458 0.48414013 1.3129232 -0.6303131 1.5974245 0.6897151 2.140658 -1.1780581 -3.0414443 0.40923166 -0.364492 -1.8795844 -0.37733018 -1.1570554 2.003286 1.93988 -2.9636948 0.21105629 0.62942445 2.2335327 0.71782386 1.0312216 -0.35408443 -0.9815386 2.5137622 3.3017702 -0.90547836 -1.6700959 0.36178747 -0.2680966 -2.28384 1.3079154 0.2677061 0.26637036 -2.0266864 0.91214037 -0.068779185 -0.2106102 1.7574668 1.4560368 1.6400905 -0.74280477 0.21546263 -0.07889217 1.8164929 0.6418557 0.394447 0.45624864 -1.5076177 -0.26386577 0.06957181 2.1323748 -1.01206 -0.105768226 1.1210357 0.5377794 0.9820035 1.341563 0.23236717 -0.36811113 0.19131026 -0.8441732 1.3178383 0.658563 -0.84734774 -0.40652692 0.62331784 0.64013094 -0.00080274045 2.206294 -1.862302 0.7602891 -1.494346 1.1656904 -0.1982095 1.2983315 -1.6010453 1.0202343 0.5636155 0.85792804 -1.9257369 -1.0049382 0.81117547 1.208127 0.047478437 -0.7861251 -1.656118 -0.9339654 0.69482 1.3678939 0.16428298 -0.46652475 -0.21164238 -0.99545217 0.39666387 0.87809914 -1.3041192 -0.116620645 1.1679288 0.17866382 -0.2002011 0.39123273 -0.3922562 -0.20108548 0.36602616 -0.051902834 0.4460239 -0.27894092 -0.3335549 -1.7261976 -0.57872117 -0.31946272 -0.48664302 1.0251989 0.21290913 0.8502461 0.9572826 -1.1528624 -0.27431482 -0.47407043 0.93816423 1.8002576 0.27291474 -0.58332103 -0.8051931 0.48744532 0.25284672 0.6773131 -2.3753345 1.224256 0.19595039 -0.47874755 0.3426355 -0.9669682 0.2902774 0.5254402 0.8766693 0.27667958 2.6971884 -0.47482604 1.3265139 -1.0220367 -0.65951365 -2.522749 0.26731902 -0.50419664 1.0470963 0.7320863	Butane-2,3-dione is an alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite.
70678694	5.18717 17.44694 8.117873 -16.444542 6.957048 -28.871714 -2.5006404 13.6479645 -0.8626552 9.700208 11.395275 -23.59192 -7.21754 0.004360376 -0.23478746 -10.482408 -0.7957773 5.1601567 -39.694023 8.022582 -19.931715 -21.935156 -8.873709 -32.653732 -14.5723915 21.623112 3.5285714 20.968256 -11.146528 -16.081264 3.9178863 -11.485187 0.8298353 20.711817 29.78226 12.225954 -15.157891 38.97679 -4.7784767 16.37473 -17.017815 -18.931791 -4.2666583 -4.862623 -25.16035 0.3772602 -6.340625 13.08227 -3.2328503 30.971304 23.353815 6.07244 21.454552 12.150964 25.60393 -16.50225 1.2175153 5.1169815 -3.3008564 -8.864249 0.49074364 -30.939493 5.625523 32.03957 9.161525 1.0249766 1.2446576 0.62613827 4.585369 -11.17054 -1.1081474 -0.5069219 -17.891937 17.776464 -4.0456333 -3.4459572 -15.738535 21.231558 1.4344866 4.6735415 -22.151316 -12.368 -3.0281649 16.699245 7.9562087 -2.4351313 18.616755 10.131951 32.599255 -14.837258 5.3233533 12.79815 11.3083935 -1.4213933 0.83539903 -4.8249884 12.254296 2.265264 12.883697 15.245557 20.741476 12.716085 -22.577036 -1.8584446 -10.393128 12.725704 3.7469318 7.011288 10.261284 23.7428 -18.205889 17.281683 -12.697555 -4.434742 17.275131 -10.499831 -7.0003633 11.766591 23.060898 27.09348 34.122135 11.365209 -30.09541 -3.8420832 12.516313 -46.57492 28.30356 31.007082 -7.231611 20.71816 24.975191 -10.956358 -17.502064 21.856709 33.577766 -2.7420597 16.745354 2.1733844 41.16724 7.8159323 -20.775478 2.5797331 5.200829 13.671779 43.401234 -36.963608 -17.064539 37.86881 -28.680464 5.276523 17.76151 3.827045 -22.72315 8.692175 -12.634719 13.698757 29.752533 31.431866 47.135307 -5.2066813 -34.787712 6.4190025 -21.66839 -16.426128 21.692938 0.4085599 37.242455 24.700726 -19.53141 15.328497 16.593666 30.273626 3.3127558 -1.7894449 -7.9432673 -1.2664863 39.96969 21.429377 -28.908102 -30.45285 -7.0117555 5.2980475 -18.349869 3.5208087 16.762817 6.348141 1.6455709 -6.353141 14.726177 18.989618 10.806743 33.084423 -5.39964 3.0577734 -2.132546 9.4746685 2.01781 16.565708 10.819793 3.9121246 -14.961444 -4.0161247 13.329282 18.881102 9.689473 -16.938435 -0.87073827 2.7879086 1.7292137 10.2020645 -6.287922 -4.633813 4.294952 -21.213882 -5.7463737 5.317822 -18.8892 -1.1762712 24.798538 -14.152595 -10.249048 8.532426 -10.437534 17.259258 -41.387695 -6.092083 -18.796206 1.3685312 -10.483326 19.923286 -0.4050876 6.5329833 -11.529168 -6.810403 -0.5671598 0.76117593 34.90823 0.9424914 -18.684326 -0.44436836 -4.742805 -9.825178 6.5217443 -7.807134 17.824966 10.326426 5.9472103 -12.561218 -9.40702 13.972105 15.131946 -0.1524569 -7.2816267 10.970879 9.218034 1.9114803 11.28067 -30.090698 -20.778242 -4.8618693 -2.5493007 -16.368305 1.9659882 -9.963347 15.982736 -4.3578587 7.108314 -11.3893795 24.868017 -9.085465 -11.22409 -6.643829 3.4516153 3.0146976 15.969197 36.88818 -10.987665 -18.438448 22.118933 -3.551987 -6.956527 -8.176863 -7.0081325 -6.3846474 28.666948 0.92673194 -1.2204671 -5.8164005 22.440062 14.235857 21.45569 0.41399682 27.839796 -2.1914542 11.036233 -28.109823 9.167491 -3.6476285 17.591845 14.965225	Man-1-2-Ins-1-P-Cer(d20:0/26:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d20:0/26:0).
54682905	-1.3060881 7.6552258 -6.5961895 -4.889206 -4.277397 -11.272211 -8.377343 7.187949 -0.4084683 6.6162696 11.051075 -11.448661 -0.62683207 11.964948 8.650685 -6.461456 3.3034976 -0.640817 -15.789887 5.6413198 -8.128653 -9.437717 -1.3382359 -6.518568 0.8192551 -1.6491016 -1.0634093 9.298215 -4.9053183 -11.116411 -4.6827364 -5.018015 3.3856468 8.754119 0.8533623 10.46241 1.2494525 5.097435 -0.08498404 4.278297 -3.880701 2.4029918 3.5335188 -7.511742 -1.7467865 0.38868254 10.486494 -6.420491 -5.685128 5.615052 13.078954 -1.4897624 6.323235 9.49877 0.76810145 0.9982771 -6.350549 -7.7564883 -5.8593 -0.4633777 4.199429 -1.9745424 -4.134701 -2.98872 -5.9067817 4.55908 3.5067837 6.90008 -2.594844 3.345628 5.791531 0.7261838 -7.400893 -2.6382887 -6.061376 -5.189896 -9.169108 6.827606 13.565819 12.029663 3.1180437 -8.427081 -0.13062899 3.1583495 -1.9578334 -3.2711656 -3.0482783 1.379499 9.175687 -1.2890184 -2.8614535 -5.2273397 -2.7325315 2.094742 -1.664358 5.8407063 8.830923 -1.8074136 -8.855654 0.35885483 -5.352926 -9.485266 -11.40626 -2.1174989 5.1303673 -2.4463687 -1.5977749 -7.8509994 3.0546265 1.9240113 -9.376154 -1.2210188 -3.9893606 -5.001134 8.038427 0.55684596 5.0169344 -1.0566285 0.34455818 11.028601 8.61387 -6.1070676 -6.8052907 -6.851738 8.6876745 -7.4734535 11.035235 4.6511445 0.18459316 3.8738575 8.505804 1.683472 -10.140681 0.9427698 8.826642 4.914816 2.7163966 -7.2644205 5.9079957 11.141299 -5.4521194 -3.0716817 -5.3357067 2.9397957 14.302183 -7.547756 -4.9314175 3.4305334 -4.3748302 -0.41690445 9.164601 -8.652017 -17.325487 -0.7584029 -0.015085354 -1.7226409 9.295644 -1.7895815 -1.6466299 -6.4905653 -0.9279422 1.0465189 -6.4766703 -0.28739786 8.615692 -9.05456 11.801519 5.082215 -9.528242 -4.460518 2.6800683 -1.372148 9.061893 -1.5856427 4.001753 -2.877107 8.980702 7.0141287 -2.3218772 0.3453034 8.752683 2.4863796 -10.781185 -4.3418446 0.21585312 -0.84729874 -13.552189 9.086036 0.3412178 1.0208416 9.7469845 3.5220366 1.8609172 0.8017738 -10.998544 -5.818727 7.3566694 -2.122457 -2.5862553 -3.2174127 -4.7062793 -15.146816 2.747216 9.803989 -1.7349668 3.2385638 4.355274 -4.619595 11.134523 8.632254 -5.6470838 12.939322 2.4506943 3.4304066 10.335585 -2.1847956 -4.4543247 3.1139448 -0.35825342 -3.8223894 2.2397861 -9.598053 -10.868422 -0.54855734 -9.356166 -4.0723376 11.471885 -2.862743 4.577141 -7.884392 5.07703 16.568073 1.1300635 -3.4782293 -0.81725967 0.033469677 -2.3898385 -1.7374544 1.9155111 -3.1734703 1.3067968 -7.8689365 -8.660315 2.7904725 -3.2747443 -6.503069 10.5526705 2.616157 -7.182197 1.0420629 4.2619324 9.392671 5.93742 0.23687458 -7.8019176 -1.0047255 4.5711846 -2.9365933 5.7213283 -9.082306 1.1109715 -6.019435 -4.179999 5.7607193 -9.704425 -1.2711698 -0.3934933 3.8000677 0.29122925 6.097551 5.6785426 -0.7708853 5.2084923 18.862907 12.654009 -7.2178884 8.007855 7.859418 1.5592344 -3.3168771 -11.193116 -8.467474 -6.2557907 8.083351 10.8617115 -7.7385144 5.06499 0.0073275417 6.0779743 1.0397083 8.403108 1.4229317 9.882278 -5.0707254 0.8371536 -8.115717 3.1461067 2.7726066 5.6847105 7.26337	Chromoxane cyanin R is an organic sodium salt that is the trisodium salt of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It can be used for the detection of some metals in tissue. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a chromoxane cyanin R(3-).
3083016	-0.341013 16.679262 -4.4900365 -24.385645 3.0455692 -31.018654 -17.781847 9.932371 -20.420275 8.933639 17.763914 -29.096943 5.087963 -2.6647673 -1.2712771 -12.094728 1.4627384 -0.74560195 -27.147196 13.997803 -22.793447 -7.3076267 -10.715346 -22.877197 -7.496995 5.186089 8.074423 19.099947 -16.007433 -19.632051 0.4986075 -7.5887446 1.0888523 16.299385 7.424738 7.350321 -2.5310488 9.125096 3.829026 21.133316 -12.377387 -1.6795557 -3.0821977 -2.1992297 -27.81225 -8.040185 5.2804403 0.086568385 -10.17613 17.010622 17.587091 7.8611374 1.204968 11.474243 9.919823 -3.3835707 4.631425 -1.5590585 -10.775151 -6.781596 -1.6553309 -11.963772 16.271473 12.71124 -13.497196 14.188807 10.290191 7.9164963 -2.3542604 6.131658 2.5051897 17.202854 -22.903929 0.11109878 -11.598854 -1.9581114 -14.180623 2.1482122 8.240662 27.345163 -19.412392 -13.773087 -11.118874 20.7776 10.400249 -12.47038 7.1328263 8.417617 24.451834 -2.050429 -2.994664 -3.3770344 -9.430907 11.208244 -4.3789535 4.5644827 -2.7267194 -3.3652248 -17.735802 7.1114364 5.609134 3.5071797 -18.102427 -13.062573 8.71234 -9.447363 -2.3563185 -5.6244226 -3.5393934 18.97203 -17.284416 -14.587299 -17.886696 6.0480137 14.703547 -12.892973 12.982012 13.1821995 9.817105 19.304771 7.7250605 -4.1365156 -16.851082 0.10015388 18.5826 -23.855974 29.578352 33.599834 5.615465 7.55032 34.048935 2.1592686 -21.858196 21.958223 19.069912 -6.387881 -8.064696 -7.6447463 30.055874 2.841553 -4.0104985 -10.424767 9.735813 18.565233 31.253254 -30.358398 -5.3001347 17.140913 -26.146965 1.5827484 14.771946 -3.7364078 -17.52385 4.5468063 -4.662258 -1.6318297 18.897024 11.030745 18.8716 -15.008771 -24.159382 -0.5572103 -14.054455 -20.472933 11.434161 -22.117237 39.053394 11.52445 -11.632484 -5.5177875 -13.9747095 11.304458 11.686231 2.2870717 1.9602886 -15.133525 29.83534 22.793386 -33.746258 -35.048294 23.526587 -4.4448233 -16.477104 4.7176733 22.837074 7.372568 -12.360584 3.5146804 9.583788 18.247683 33.711643 16.383446 5.528557 -14.488525 -17.764963 2.761255 10.124429 5.958103 5.4995265 -6.3275976 -7.774869 -25.231438 6.617529 13.850804 -0.87947416 -3.6218336 15.388097 11.154468 18.86202 17.814846 3.0512516 8.236329 6.429183 -1.857696 11.587727 13.144273 -19.812885 0.9728305 7.5834875 -0.66632485 6.3665967 -8.745697 -16.59499 1.9974246 -31.335726 5.120202 -2.332101 -4.893541 -19.934032 11.325904 -3.2964225 9.761641 -18.097961 -8.671035 7.35673 13.168768 10.267589 -0.33542854 2.5377748 2.458322 10.774043 -3.5275264 -5.8998713 -2.2707446 2.4095562 -13.678743 3.7979052 -2.3637304 -12.975797 12.882364 22.079334 12.932789 0.45160916 12.497536 -12.078764 9.129756 20.781063 -17.011526 5.871456 -8.625025 2.9522781 -15.406124 -10.748991 1.2778075 -0.57298946 0.020744521 3.6138856 15.205594 18.388582 -2.127942 -8.939116 -1.6883277 7.0808516 17.62808 25.345158 -12.565974 1.6908375 7.6123486 -8.016916 -3.6617599 -16.818075 -11.735186 -8.496334 12.086627 21.996416 -5.55661 7.426364 -0.14501077 9.306785 -8.773556 26.193754 -3.4271142 16.576956 -11.280339 -3.369861 -19.249563 5.452659 0.7254119 10.575682 12.140126	Kinetensin (1-8) is an 8 amino acid oligopeptide fragment of kinetensin lacking the C-terminal L-leucine residue. It has a role as a histamine releasing agent and a human metabolite. It is a conjugate base of a kinetensin (1-8)(2+).
70678705	9.099213 28.27946 5.262392 -9.810331 4.321683 -27.98754 -9.477963 13.12435 -5.435242 20.725603 29.082676 -17.720213 4.330464 12.24391 9.122899 -10.102024 14.479077 5.4654903 -42.88876 17.155926 -17.111208 -16.359745 -17.157621 -21.238459 -21.539549 10.851644 5.912881 27.760078 -10.356258 -18.16178 0.11921641 -5.0901594 -1.3052214 17.877724 33.245605 14.323681 5.487793 24.818111 1.0926329 6.85702 -8.178159 -8.294509 -7.8319354 -8.876074 -25.363844 3.432611 7.957103 1.3993839 -5.7091403 12.916637 27.782944 5.781613 19.062792 16.176796 19.53225 -9.817902 -0.4958373 1.2469922 -7.8102612 -17.244162 5.520963 -20.024147 9.33632 27.146685 -2.8628626 0.037470892 8.137781 1.9712005 9.912917 -8.533383 5.88768 4.7535295 -23.132072 9.04412 -0.4915204 7.6439486 -20.429306 18.000511 10.492433 8.453532 -10.111833 -6.6654134 2.8772738 20.470087 4.017916 -2.84585 9.073863 4.0053115 24.80213 -19.573236 -2.2295275 -0.19209799 16.313686 -0.11892505 -9.313628 -1.82453 12.51201 -0.88748664 6.623842 6.168663 13.418528 8.892732 -16.381817 -2.2184663 -7.9643507 3.5005636 0.64404863 1.1262035 12.273798 27.55741 -21.53224 -4.1252522 -22.621876 -8.680834 11.59283 0.8284212 -12.918647 10.541914 19.08187 20.865768 30.495485 -2.0073137 -17.509254 1.331288 22.33253 -39.732956 36.951885 27.595404 -10.829874 32.08307 20.931385 -7.0381303 -21.26199 20.62972 34.270813 -4.4838386 11.307684 -0.77763927 35.003223 21.966454 -2.525945 -5.7521005 9.063422 19.759216 33.5647 -35.32642 -9.975547 34.596848 -30.754793 1.8075768 13.959915 -2.473116 -33.178658 6.0640388 -9.617737 6.777193 16.680208 27.506603 36.073685 -15.958904 -22.870152 7.665373 -21.88506 -12.709648 18.384867 -8.704617 29.501888 21.460663 -17.3394 2.2084885 5.288332 16.95525 11.854119 -2.0505576 2.5479422 -2.7138538 33.67179 10.051312 -6.7332954 -4.877548 0.9849605 0.9277445 -9.622423 -2.742721 22.423553 2.6767628 -5.5973883 -7.1597133 6.4545026 3.7547596 16.177528 19.586475 5.668551 -6.8120995 -0.61848605 14.65328 9.875537 -0.58015347 3.3074942 1.4007611 -4.955613 -7.4876094 13.778223 13.319529 7.4865847 -0.9960741 2.8035347 -10.712648 14.825181 8.614598 0.6524482 8.635433 8.736585 -5.459303 5.8674293 7.939326 -0.89144146 -0.04664105 16.60248 -6.027416 -7.7308073 1.6477185 -13.81868 10.512895 -30.190632 -3.829066 -14.934064 -1.5780661 -2.204899 2.4084275 6.5081315 13.382516 -6.0784893 -10.633101 2.4074445 2.5496845 26.52407 -7.4054947 -12.410256 -13.095993 2.66971 -0.77545017 0.010029346 -7.125324 9.669506 3.373147 -2.3626604 -7.608107 -7.2671833 12.810235 22.952152 10.473982 4.048006 2.3133836 3.250473 1.8775979 14.178214 -20.784155 -15.303533 -8.836931 2.1981368 -12.73548 -9.833001 -6.4279523 7.4444532 -1.8183591 17.22278 -0.7265662 17.0641 -8.244194 -5.42849 4.456907 11.231466 -0.7159846 17.703184 19.02644 -3.194913 -8.83206 8.623699 -2.7280936 -5.2156687 2.4603918 -11.55384 4.8775663 18.25789 -0.20155445 1.3169777 -12.658027 15.200849 2.7700498 15.874606 -3.1718922 18.802504 -6.562304 7.4134936 -15.307435 -0.69845885 9.696354 5.4505234 7.0408297	(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).
119249	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Samarium(3+) is a metal cation comprising samarium in the +3 oxidation state. It is a metal cation and a samarium molecular entity.
69413	-0.5412963 0.119739264 -0.1944031 0.50592685 1.3143698 0.7123301 -3.758777 -0.53384936 -0.57947093 1.4460883 0.32484365 -0.62391496 1.5286013 -0.98023546 -2.1316032 -2.0348015 2.6926463 1.5990051 -5.0570936 1.4160951 2.397999 1.2987322 -1.9444752 -3.0554733 -0.84275067 1.2290926 0.3736887 1.7062887 -1.5064868 -2.911874 0.89426774 -0.5412025 -0.2531086 2.1630204 2.5652947 -1.2448767 -0.026874445 2.5265357 1.0710922 -1.5708828 -0.34137625 -1.6357356 -1.3568935 -0.28974307 -3.0977182 -0.95884323 0.8424747 -0.039974716 -1.0038441 -0.84935033 2.5653281 1.5837872 0.7357595 2.060086 -2.7193365 -1.1820229 1.4381112 -0.117033005 -0.119310826 -2.5075288 -1.4976072 -1.1334944 1.0451622 2.409659 0.8231118 0.66750586 0.98307276 -0.63478243 -1.099849 2.545372 0.9626771 1.7677063 -2.3391016 -0.13664025 -4.2017927 1.3113548 -0.9211378 -0.86185145 1.7888658 3.2643948 -0.41394153 -0.12941685 -1.962003 5.615466 -1.9416907 -1.7598712 1.1241816 0.052045096 3.0606544 1.0342671 -1.4071261 -2.5190144 -1.0770346 0.5795399 0.6950004 -0.3035999 0.9379097 -1.4374555 -0.32958925 3.0299265 3.198696 1.8161433 -0.24493837 0.5514091 -2.1681447 1.7036014 1.7501404 0.9356382 -0.7841356 2.7166314 -0.59865797 -0.27963564 -0.97254163 -2.19543 1.4483266 -0.20372957 -0.023147423 1.585638 -0.19765106 2.3157146 1.752678 -2.6711714 -0.020261586 0.39554304 1.1917922 -1.554826 3.1372023 0.64784837 0.6127727 2.4256706 1.6322229 -2.671742 -0.69161063 0.9913231 2.0140822 -1.6134192 -0.86733294 -0.940158 1.9777238 1.2548736 -0.57891846 0.54238296 4.435322 0.5954978 1.7033062 -2.6164062 -3.6031413 2.94576 -3.9671638 -0.12636939 0.31697637 -0.8424619 0.8925533 1.433441 0.72766703 1.001783 -0.46727303 2.3150814 -0.20184639 1.3247765 -0.39020365 -0.23559791 -0.03870547 0.46472633 1.5577586 -1.857688 2.3784482 1.8099661 1.2082257 -1.5857028 -2.718281 0.5187079 2.6478107 -3.2988188 1.3427132 -1.8705359 3.388587 -0.65274894 -4.5426188 -3.0872402 1.3140947 -0.06931294 1.9265655 -1.1206656 1.8306915 1.3354481 -1.2872882 -0.34656483 1.8710812 1.2543321 4.2968473 1.0215217 -2.6819985 -0.9363351 -1.193738 0.08110995 -0.3079302 1.7190726 3.849875 -0.987767 1.0900403 -0.89756167 1.3645563 -0.41080046 0.033044785 -1.8653064 -1.1280572 0.20705427 0.9359379 -1.1628183 -0.791716 3.3393354 0.73468494 -0.9011884 2.5779288 1.8536144 -2.0909238 2.804286 1.9525251 0.8715001 1.5798514 0.3532869 -0.61205107 -1.0153408 -1.7085507 2.2179046 -1.0532962 -1.0002812 -0.18026014 2.863917 -1.9007921 2.5074766 -2.4189231 0.4630737 -0.7481842 1.1881744 -0.09579885 0.5534841 -0.55485433 -0.34361854 2.7480183 -2.570086 0.7815215 -0.910716 0.5194541 -0.040855475 1.7285827 -1.5379913 -1.682567 2.6468983 0.66976166 1.0050719 3.8596025 1.3160882 -0.7787348 -0.24448681 2.2294507 -4.685544 1.1666197 -1.8272209 -0.43404934 -0.7701216 -1.4353206 -2.964655 1.8626035 -1.3886722 3.3744402 2.2133253 2.44712 -2.1318076 0.7470427 -0.42244217 1.2273569 5.4496408 3.9762535 -0.2618633 0.41285038 3.5806136 -0.27229077 -0.7750502 -2.568301 -3.5845957 -4.7838054 -0.8480505 2.0995228 0.94443536 -0.41055572 -1.1836506 0.8451069 0.34864244 3.2683206 1.7559036 2.690304 -0.15418085 0.6949117 -2.9709828 -0.5357091 2.44278 3.2584429 2.077089	Iminodiacetonitrile is a secondary amino compound that is ammonia in which two of the hydrogens are substituted by cyanomethyl groups. It is a dinitrile, a secondary amino compound and an aliphatic nitrile. It derives from an acetonitrile.
131801216	8.603939 10.335869 4.501574 -25.48042 8.351542 -15.533045 -8.503081 20.84683 -21.490759 11.200331 17.565273 -38.018757 2.0821989 -9.624199 -8.620674 -12.040801 -10.511964 19.57137 -31.475924 -2.9731467 -22.527895 -14.060907 -1.4207928 -50.204895 -9.936847 35.121605 1.3781343 32.542725 -20.26524 -17.317139 6.414912 -17.814962 -3.6000493 21.52344 24.201975 19.411959 -25.45845 51.73321 -12.463377 26.354757 -9.875318 -35.866947 -2.6064942 -6.417577 -35.170574 -3.8385813 -11.717869 11.243332 -1.659831 25.999992 23.668102 12.262723 19.165752 19.961782 18.249233 -26.771276 7.3224897 -3.1322923 3.1191688 -10.87822 -9.128616 -41.967487 3.6606257 49.268696 25.691174 -1.3703169 -3.1394632 -2.6639652 10.267786 -10.51679 -3.7225118 -7.6840367 -15.058279 22.625883 -5.5714197 0.13211185 -1.789531 22.411646 3.9165947 5.1841435 -27.633625 -6.5242763 2.5484784 26.587246 9.016934 -4.042347 15.255091 9.530782 47.233276 -21.82654 11.231144 24.929127 21.728235 -7.118603 3.0643618 -1.0416538 1.1254603 -0.088709705 18.2318 29.68515 20.349388 19.201836 -19.42584 -3.1613076 -29.423023 21.093193 4.567222 8.315503 13.1020565 36.94615 -16.91482 20.76282 -29.734398 -4.580127 7.4876695 -6.43758 -2.8033073 14.797507 24.035389 36.35961 41.67826 18.6759 -29.819353 -1.2505217 12.50484 -52.675465 25.542633 39.402508 3.4009485 18.946344 44.208313 -27.311853 -14.408356 14.955343 23.35519 -10.86764 19.959385 13.515494 48.3468 -8.109887 -28.06572 4.8734937 2.5288138 18.718916 39.351772 -52.88833 -19.142265 38.1842 -26.910553 5.626172 10.125776 -1.1395798 -24.311337 10.894216 -19.467556 13.791275 23.12484 37.361965 51.68455 0.36306375 -34.856804 8.048157 -21.834194 -29.31495 26.03211 6.6961217 20.989143 35.724564 -15.074832 26.825617 12.0839 33.10002 -7.568991 2.633813 -11.212943 -5.407203 48.326027 21.203724 -50.140278 -52.607716 5.418014 5.655572 -16.736444 5.7657967 29.115328 17.229189 -6.1105995 1.75156 23.93828 36.892426 7.5527587 45.854057 -13.520193 -4.3367786 -2.7495024 6.591392 -0.6848428 26.645823 20.910849 5.716 -25.364525 -1.8049052 13.617745 12.27599 8.522048 -33.333157 2.6949587 1.751229 -0.59278196 0.9530221 -13.155038 -5.644768 19.545904 -34.365955 0.22641069 -4.0743995 -29.201694 -5.2163715 31.031746 -16.527119 -11.866784 17.040571 -18.615362 16.32016 -68.08592 6.678229 -20.091427 0.58108 -26.6734 31.991594 -0.73502296 6.7641945 -22.693937 -14.890754 3.0901368 0.28340402 40.415108 3.1711109 -14.540795 5.943408 -6.7694693 -14.175931 12.333465 -8.270607 12.724052 13.966416 9.376506 -12.7096615 -15.498398 25.300734 21.221325 -4.338393 -5.699958 12.776238 3.4622035 -9.327654 20.317041 -29.931698 -27.850193 -13.326413 3.2919562 -20.91748 -1.8269168 -14.637129 19.254652 0.25252867 2.130433 -28.1825 28.520931 -12.087677 -20.944532 -17.587175 0.66802204 6.5347304 4.4913325 37.819027 -15.777729 -18.05417 26.414837 -18.735846 -21.511873 -7.790442 -12.877852 -8.7677965 33.459282 12.797686 3.6918411 -0.5874317 24.455505 21.214985 27.983274 7.4265714 22.729609 -2.2002141 9.856395 -29.983732 22.107565 -4.6483345 15.890689 21.820736	(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid is a synthetic chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl, methoxy and methyl functions attached at position 3.
10045178	-3.9771478 2.479692 -0.0630199 -3.6736224 -1.7676562 -10.043264 -5.036723 -0.18048155 -0.08117263 1.333024 9.585559 -9.25861 2.6344447 12.391843 8.075893 -0.07874474 7.0481486 0.6011882 -13.840369 7.438423 -2.0005722 -5.6794147 3.578336 -7.9741783 -0.25439528 -1.60552 -1.163653 11.23472 -3.1361315 -3.0647569 1.0786695 -3.0318058 4.572929 6.5223374 0.26698616 5.450031 -0.6514391 4.6238546 1.8737963 -0.34493735 -2.1758018 3.5523162 -2.254349 -9.320636 3.3171659 -5.9334407 7.1966543 -5.3795986 3.2019956 8.144305 7.550129 -2.1797576 4.559738 5.584565 1.445579 2.9765985 -5.935834 -4.5900316 -4.2149773 -2.002996 -4.819161 -4.195846 -3.593244 5.3929243 -0.36530876 -4.105352 2.3028271 0.70900756 1.2076643 5.417944 3.69574 0.46284956 -2.4827116 3.0563788 -3.6545646 -4.5269723 -10.6691 11.092187 8.490427 9.534724 -0.7942464 -6.8469467 -2.114233 0.43302596 3.0324895 -2.369839 -3.721556 -2.6764007 11.91468 -2.842387 -3.1592343 -3.9074512 1.6754946 1.8745028 3.779709 2.7015412 4.0163083 0.21704587 -2.6494927 -1.9221522 1.48559 -9.370677 -8.909468 -4.659596 2.0324032 2.6616194 -0.56108725 -9.867828 2.5991848 1.6955675 -3.867625 -3.114837 -5.850188 0.14282994 6.888673 -2.6710284 2.6855395 -0.48479554 1.4190838 5.1322885 6.1941195 -0.77871704 -4.0918865 -2.6020174 8.624399 -10.887215 8.057463 5.529574 -4.510412 3.793341 4.106135 0.64156413 -10.921622 2.5558467 10.735867 6.4587874 -1.9509897 -1.1013331 7.2532024 8.861198 -6.9130116 -2.0878687 -5.342329 2.4992523 10.794177 -10.88739 -2.5315192 0.5852292 -6.488417 4.0596757 8.050297 -1.5946298 -15.499686 3.4729536 -2.7680252 6.060361 8.187645 1.3825439 4.1421456 -8.201854 -8.435608 0.22551458 -2.0037184 -3.9796364 8.899142 -5.4074717 12.368372 8.140549 -5.3455677 -2.9728785 2.4083436 3.7335896 6.0472336 -0.040555485 3.1394339 -1.791398 6.1947064 5.4715223 -5.841059 0.27784604 6.0589104 -1.733267 -8.56188 -3.0416877 5.4126863 -3.3648732 -8.0962715 4.6072702 0.48154718 4.3708153 3.7249308 -0.21802157 3.3528728 -0.6256627 -5.906261 -0.19672924 5.5111055 -3.0623345 -0.056280196 -1.9520822 0.14742056 -5.711808 4.3530326 4.475008 -1.215995 -0.846416 -0.48144504 1.1037064 4.84933 5.3919654 -2.9499235 5.2495117 0.468674 -3.213105 4.695852 0.4081503 -2.8642724 4.4806795 2.8558517 -1.7483293 4.1544085 -5.3339815 -6.9228716 1.8222563 -8.578868 -1.7871035 7.0255957 -1.3180758 -0.59920424 -5.1315355 5.854672 10.465303 -0.86964834 -4.783524 -2.3320756 2.9413445 -0.96976525 0.3031179 -1.1480026 -1.9357504 1.2637035 -2.2067895 -2.6509366 -0.48970747 0.5096863 -2.6235056 3.4007266 0.052491475 -2.322004 2.018568 1.1960316 5.636048 3.6348548 -0.64390403 -4.1382155 -1.0620065 1.0577778 -5.923165 1.5742449 -5.0427027 -0.47146344 -7.484842 -4.691795 3.6444824 -6.207721 0.46793377 -2.6215537 1.8553536 0.80015314 3.859657 2.0256467 -4.5667553 2.9506755 11.752404 9.902591 -4.2367663 3.3401306 4.3202815 2.75303 -1.0881569 -11.648565 -6.1782827 -8.726826 5.5920644 8.0963545 -4.731372 7.4282627 -1.4891598 7.0764003 -1.493499 3.9607902 2.0082717 8.662651 -3.8426259 2.4319234 -4.9370513 1.344554 -3.3384511 3.7736492 6.9568076	Vaccihein A is a benzoate ester that is methyl (2,4-dihydroxyphenyl)acetate attached to a (4-hydroxy-3,5-dimethoxybenzoyl)oxy group. Isolated from Vaccinium ashei, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a benzoate ester, a member of resorcinols, a dimethoxybenzene and a methyl ester.
27982	0.5592179 3.4659379 -0.19274038 0.156198 1.0698113 -1.9536723 0.27283853 1.5531889 -0.49815705 1.6746346 2.9851148 -1.6253898 -0.7752948 0.7356882 -0.42512786 0.033476382 0.4360762 0.18037207 -4.1524115 2.622388 -2.703271 -2.7424152 -3.2882745 -0.92678034 -2.2125475 1.588597 -1.0673294 1.8447345 0.06821382 -0.9519987 -1.2733141 -0.28686565 1.5160508 1.7451584 1.871171 1.3535262 0.47112173 2.367587 0.028413998 0.07873168 -2.330634 -0.88494664 -0.91285634 -1.0990798 -2.372343 1.2224727 1.6738832 -1.5954919 -0.99688905 -0.4777393 1.8462931 -0.40251625 1.5826983 1.2534026 2.9474247 0.27504727 -0.42699167 -0.2604902 -2.3858857 -1.3814712 0.12421523 -1.0572251 2.759392 3.316472 0.14408627 1.2220006 0.06275854 0.03326194 1.1689727 0.45161337 0.2879623 2.1258655 -2.790956 1.0852121 0.4028527 0.029687725 -0.4371012 1.0033287 0.8957992 0.44314715 -0.24483493 -1.0710617 -0.42636418 -0.4473798 -0.9355293 -1.2054943 2.5440683 1.8232614 2.7424083 0.12040922 -0.20900646 0.2967869 0.8923751 -0.06987013 -2.1337008 0.79774797 1.6024089 -0.62845916 1.7298503 0.25398535 2.9049635 1.7183205 -2.7271075 -1.2310053 -1.1786243 -0.7115477 0.31523743 0.40507036 1.2075295 3.273435 -2.1916487 -1.9012293 -0.5754736 0.18040264 0.95044863 -0.2712129 -0.32263246 -0.2972306 -0.11522317 0.7908344 1.979569 -0.16222775 -4.749933 -0.17018998 0.16993669 -2.0181487 2.810165 1.9623189 -0.038744796 2.3087063 2.171667 -0.17030561 -2.6483386 2.8925455 3.2900758 0.42215073 3.029332 -0.047092617 3.7194967 0.3510422 0.105998024 0.7188117 0.17620382 1.1044921 2.24982 -3.6246934 -0.8420218 3.9489245 -2.5943558 1.1986742 2.00513 0.44971886 -2.757384 -0.69433695 -0.6263131 1.6829463 3.986716 1.906357 1.7555834 -0.4655233 -1.3048681 0.5163032 -3.7817087 -1.0617883 0.44899637 -1.9178722 4.376142 0.98165 -2.3603776 0.1412287 1.0072694 1.5023911 2.0650468 -1.0249373 -0.079115406 -1.7663233 4.1081543 0.3353768 -0.25462848 -0.578599 -0.2669503 0.26052812 -1.8663459 -0.56675303 2.3262415 0.84169763 0.28886205 0.0078458935 0.4153577 -0.7537075 2.3465812 3.3619897 0.9409815 -1.0759822 -1.3757129 1.5052223 1.8240858 -0.24988224 -1.7009176 -0.69141257 -2.354247 -2.1304085 2.6754184 1.769338 1.709716 0.2579279 -0.46038973 1.2816279 1.039458 2.5174816 -0.7054405 1.366176 0.8463831 -1.0946529 0.87531173 -0.4514085 -1.6637726 0.6168672 2.321195 0.20902684 -1.2054242 -0.9674109 -0.64947563 1.7532972 -1.548576 -1.6461445 -0.6179143 -0.9825084 -0.34554157 -1.058006 0.51765066 1.0293547 -0.8591663 0.77743036 -0.52700067 0.43772826 2.0037963 -0.80522627 -1.2971642 0.6300725 0.4426065 0.18967941 -0.49915397 0.48752183 1.3393878 -1.4254913 -0.1660856 0.08964102 -0.29738343 -0.089159235 1.2686342 0.32763475 0.46769184 0.78532565 -0.19400744 -0.5060228 0.51469433 -2.00733 -0.30960137 0.43860263 0.51471126 -0.4791215 0.32913926 -0.23780125 1.645726 -1.0718495 1.5095141 -1.48023 1.1258292 -1.0983126 -0.5343088 1.1925329 2.072701 -2.1955922 3.396725 1.1491501 -0.5960903 -2.4879115 -0.5867096 0.1867717 0.41993245 -2.648426 -2.083911 -0.47146216 1.4492931 -1.2427884 1.2481741 -0.9591287 0.16203693 -0.27358806 1.0711819 -1.1675514 0.6316214 -1.8117148 1.2949481 -0.432482 -0.599673 2.3753543 1.9591161 1.1109965	(2-chloroethyl)phosphonic acid is a phosphonic acid compound having a 2-chloroethyl substituent attached to the P-atom. It has a role as a plant growth regulator.
54699185	-2.7572596 2.5971956 -4.3687525 -2.7020364 -3.2684345 -7.7760725 -7.7439075 1.8572583 -0.032194853 3.9380646 11.318299 -11.321905 0.35337436 18.87884 9.994996 -4.0616245 9.718578 -0.955454 -18.187166 2.9776611 -3.0431361 -9.846557 -0.85756314 -5.1135306 -0.7007449 -2.403555 -1.4068563 15.969721 -2.6399698 -5.1889706 0.66389155 -2.2483184 5.4936285 5.0569577 4.727639 6.042321 0.4046776 3.1315215 2.3580787 -5.492515 2.7177129 3.4075606 0.447407 -14.237823 1.9163964 -5.4041963 8.910112 -6.686667 4.0978384 7.7007155 9.035641 -3.8456845 8.442617 8.862595 -0.30501387 4.7921395 -7.814911 -6.671578 -6.222297 -4.9204245 2.3765323 -4.374969 -4.348577 6.3743134 -1.9054968 -2.1806426 4.543155 3.5434794 1.3568819 5.375053 1.7331955 -2.9431202 -5.634267 1.2360945 -1.2227819 -4.4056835 -7.7282996 13.744929 10.14393 8.383551 -0.98483974 -5.5581045 -1.3858497 1.8405905 2.2668753 -2.8889875 -1.5730029 -6.9880285 12.354771 -3.31765 -1.8206489 -6.250677 3.3344336 -2.4434817 3.7562313 4.533816 3.2147262 2.5006843 -3.7958717 -2.8910432 -1.0931431 -11.90479 -9.736869 -3.7467127 5.095914 6.1785645 1.082957 -8.095404 3.6444707 0.98333603 -6.9041963 -1.4910029 -7.508306 -2.5128582 8.10395 -4.9591384 1.4017663 -1.8899747 5.645264 10.204358 6.601122 0.98545074 -1.3380544 -0.63223106 10.7463255 -13.08209 9.482727 5.77621 -7.0990143 7.030278 5.305011 2.3808217 -12.421865 4.546865 14.33967 6.5177712 -2.6368785 -0.19078141 7.3396244 12.951229 -6.307502 -3.505778 -4.5748796 7.730228 11.789588 -12.239096 -2.842731 -0.1582616 -10.198487 -0.61491555 5.8189526 -5.193096 -20.981049 5.691567 -2.7252667 1.0200424 6.945365 3.9243035 4.712644 -10.597402 -6.935038 3.1277285 -1.056221 -7.75134 10.599474 -3.4236066 12.225218 10.7595625 -8.109946 -5.233902 2.8168077 8.794962 5.9224825 -0.8491984 -0.05792074 -4.0086184 6.0359354 3.4865148 -5.728668 1.5477595 5.474852 0.072643965 -11.041207 -6.314812 6.010668 -2.2474258 -12.84358 6.881945 1.771522 2.3672287 4.9867363 0.7669451 1.5771174 -1.2163702 -3.1846619 -2.3393786 7.281423 -3.5874758 -0.36163014 0.44856703 2.4249132 -8.372859 2.6197968 5.451277 -1.2329315 0.83532655 1.0362111 -4.307303 6.7958913 1.7134109 -7.0313168 9.31177 0.47627252 -4.6407824 5.897428 1.2102801 0.3860796 6.4772563 -0.14730236 -2.961706 4.5738134 -10.215604 -7.8938503 -1.1394148 -8.151103 -1.2248116 9.410571 -3.4128928 5.0931187 -3.931425 6.87124 12.436827 2.735639 -5.662927 -1.8816545 -0.16160208 -1.9619294 -2.3645732 -2.602584 -8.285915 -0.2859521 -4.5938506 -6.6615205 -0.99954283 -1.2873656 -1.3182474 5.569441 0.7762745 -5.5105677 0.67500454 -0.26764545 6.3417234 6.534785 -0.21415225 -3.492025 -1.5012941 5.208563 -7.1067467 1.8664535 -8.580233 -2.8387787 -7.758456 -8.236687 6.791345 -9.073462 1.7945563 -1.2475142 1.9447477 2.1989067 5.0437336 5.679815 -6.232921 0.52727354 13.974774 12.507641 -2.455156 6.457218 9.871887 3.9842906 -2.7142246 -17.052639 -5.2249026 -10.945993 10.282163 7.684615 -5.9370055 1.9751661 1.7329926 11.457026 3.3754182 4.050485 2.8600929 13.167274 -2.6236277 0.8848522 -7.1317096 2.5867505 -0.28479236 2.5752828 7.478593	Lonchocarpenin is a hydroxycoumarin that is 2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one substituted by a hydroxy group at position 4, a methoxy group at position 5, 4-methoxyphenyl group at position 3 and two methyl groups at position 8 respectively. It has a role as a plant metabolite and an antiprotozoal drug. It is a hydroxycoumarin and a monomethoxybenzene.
11953795	0.44030663 2.7501261 -0.038669705 -4.478537 0.42126286 -6.8267827 -0.4940137 3.9078274 -4.1720953 4.487179 1.4380662 -7.1654315 0.7355186 -2.729966 -1.5192578 -5.4254274 0.44697255 -0.2185728 -6.082336 2.6033897 -4.642358 -4.5082006 -4.1152678 -8.7094145 -1.2637753 6.2237997 3.0107555 6.8618875 -4.0995755 -6.1367607 -3.0740645 -4.0159273 0.59325886 7.666719 3.5824378 2.9079247 -3.598313 8.074698 0.018013526 7.8540626 -2.7001648 -2.6317742 0.73735714 -0.49559954 -9.809354 -0.29877004 -1.42319 2.5889874 -2.8011374 4.835454 3.547577 1.5151875 3.0382326 5.527028 3.9600043 -2.226825 2.026372 -0.87445736 0.14558211 -2.822126 0.18090928 -6.7264843 2.9655318 6.7597146 -2.356237 1.571845 1.8713207 1.0627788 1.0049316 0.2824384 2.410183 4.0759306 -5.597921 0.6512479 -2.1388865 -1.8827827 -2.8445988 0.9244984 0.48629826 2.999587 -4.3146577 -3.6173744 -2.5357835 5.298575 3.4721375 -2.0633247 -0.03743594 3.338458 4.0390987 -0.62554497 -1.6114088 4.376165 1.4411504 2.9851933 -1.1470746 -0.5113249 0.446382 -1.973326 -0.047027767 2.2342396 2.3343284 3.0357535 -3.103074 -2.4753435 -4.772391 0.5449257 -0.27851248 0.4201811 1.3193829 5.966836 -2.14522 0.38012162 -7.071378 0.47859785 -0.6464692 -1.4358015 2.6220853 2.3986926 1.9959166 6.7341976 4.1470633 1.4816607 -3.2459574 -0.04282193 0.29391286 -5.99332 6.7935066 6.1352363 -0.43571496 2.5235431 8.342889 -2.7806644 -3.6716492 4.167039 3.8022892 -1.558675 -0.4276343 2.086826 11.505174 1.0489197 -2.4378257 -0.27974913 1.475158 6.4069104 7.578962 -9.183694 -3.579289 5.7876487 -5.5280952 2.38584 1.122385 -0.04913695 -5.970484 1.354922 -1.7097278 0.29947823 5.242198 6.312257 8.939069 -2.5871444 -9.755543 1.286155 -1.8173938 -6.184446 2.7899299 -2.9099295 5.433161 5.6532702 -4.993379 2.4073746 -0.46337304 4.4929643 1.0708044 1.2910366 -0.1955078 -2.2920063 10.017926 5.748536 -6.9305573 -8.734372 4.491517 -2.2742817 -4.0751557 1.425295 5.891549 3.4249182 -4.6078315 0.19956791 3.3592339 6.010653 6.863695 7.98372 -0.67758983 -2.5901668 -4.674428 1.7073252 3.1345596 5.187504 3.4170907 -0.6914311 -6.534545 -2.709881 2.6175609 5.176283 -1.1474137 -3.9317887 2.2078578 1.4153928 2.8550253 2.0387154 -0.61579764 1.6104361 1.8947058 -5.146476 4.9825115 0.07154852 -6.5514255 -2.1351783 6.260602 -0.5667462 -0.6180472 4.8450522 -5.1048307 4.2206964 -11.92871 1.7362287 -3.2098463 2.5061474 -5.2916565 4.4865856 0.9520604 1.0962572 -6.3487163 -4.1988006 2.0838947 2.382764 8.569149 -0.8340606 -1.4396307 -0.46742064 1.8492103 1.3280417 -0.7840228 -1.1862439 1.1841339 -3.4064162 1.7642381 -1.8885872 -4.016603 1.3351558 7.3321266 0.5187457 -2.7220535 2.77685 0.18594655 1.1320782 6.8191295 -4.8616734 -2.5448394 -3.8408577 1.9141312 -6.7314568 -1.2455815 -2.4975479 3.0793984 2.1886322 4.194546 -1.2611213 5.647089 -3.974655 -4.9585443 0.11929701 6.3424163 4.9422398 2.7395842 3.8415163 -2.2752695 -2.4839485 -0.8438531 -3.7869334 -4.0721292 0.80712616 0.06102632 -2.2914217 5.116716 0.5987054 0.20650053 -0.26540515 4.2884135 0.090905026 8.388686 0.20254342 3.6605206 -1.5330111 0.19829078 -7.6227703 3.6019764 0.48618215 5.1247907 4.866326	S(8)-succinyldihydrolipoamide is a thiol and a S-substituted dihydrolipoamide. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite.
40572166	0.7988877 1.8675511 0.86251915 -2.3292887 -2.8659508 -3.9322338 -1.6633418 -0.10008663 -2.0705462 0.841281 3.2012405 -4.125923 0.49903655 0.54253936 -1.266192 -1.1501462 -1.5821742 -0.9750705 -3.3155475 1.296887 -4.011538 -2.9713953 -1.0011969 -2.8594482 -2.1335137 1.0139554 0.96901065 2.67002 -1.0251485 -2.3452344 -0.09038533 -3.6670537 -1.7971514 2.1742716 2.8214889 1.5098008 -1.1594925 1.6676025 -0.47163063 3.635667 -1.4673829 -1.1883247 -0.90115875 -1.0766573 -1.8408296 -0.12654443 0.1503342 0.4656424 -0.97478974 2.8238122 3.4209666 0.6983151 0.44333363 2.1310663 1.6832349 0.22250545 1.6132674 0.36837608 -1.33808 -0.77579004 -0.76014084 -2.804949 1.1980078 3.273622 -0.14131068 0.66357684 2.6145318 0.8750095 -0.09824611 -0.38632214 0.14033476 2.4596744 -2.8649273 -1.374502 -1.6100736 -0.66278285 -1.9519838 0.5239832 -0.10406622 1.7806553 -1.7097596 -0.95295507 -1.0027974 1.8444307 1.3270509 -2.1727738 0.36485767 1.5335023 2.8883917 0.16759856 -0.26220113 -0.31346905 -0.9350791 0.40311337 -0.6913619 3.1286805 0.32960528 1.2733355 -1.6467665 0.16127585 1.6348863 -0.7886449 -1.7559661 -1.626157 -0.77109796 -1.1316435 -1.3672177 0.71690065 -0.90092146 1.5326431 -0.9971287 -2.846773 -2.617628 -0.07038386 1.3849344 0.042869 0.57947195 1.7566053 1.9148283 1.555939 2.0446856 0.032055683 -1.8062667 -0.18425207 0.89553213 -2.251906 3.1194956 4.0899916 -0.00973998 -0.027528629 3.786861 -0.25161502 -3.1020732 1.6021094 2.0223978 -0.03725603 0.21045284 0.114348665 4.4593973 -0.7111956 -1.5587577 -0.57447857 -1.3081241 2.1999009 2.9664123 -4.0179114 0.001973495 0.78298044 0.36116973 0.32017353 -1.4082109 0.20783785 -4.1260023 0.15558773 1.151616 -0.59560025 2.0797918 1.50066 2.0415297 -0.729889 -2.8310401 1.1083834 -0.25928038 -3.2488441 0.8597546 -1.563642 3.114443 1.4352005 -2.0355504 0.93750906 -0.65806246 3.712522 -0.064581364 0.8278155 -1.480624 -0.7505366 3.3733077 3.857135 -1.9818856 -5.1330233 1.6663699 0.24731578 -2.5190191 1.3257906 1.5433228 -0.7266667 -1.9198823 1.2921726 1.595998 2.7605286 1.7495955 3.5619967 0.459296 -1.0475742 0.030234218 0.016667962 1.7979192 1.1320338 -0.19327857 -0.87393856 -0.63872725 0.55906755 1.5434895 2.1638317 0.01879219 -0.8251562 1.1961366 0.6406245 1.7887368 1.3146731 0.7683936 -1.4134948 0.26181453 0.6854453 1.0212975 1.3318925 -2.3185241 -0.9457925 0.83439565 -0.03963128 -0.44423324 -0.046322517 -1.2879066 1.4467198 -4.7508817 0.05749558 -0.4750328 0.8549919 -2.4317446 1.6861508 0.9151846 2.0125055 -1.4051355 -1.4794964 2.9355934 -0.7798345 1.8027964 -1.1248103 -0.81994045 -0.5138715 -0.15271291 0.99778503 1.2605096 -0.5881762 1.9917458 -0.65594655 -0.73085815 0.0043246076 -1.830216 0.1693671 2.1398299 1.2859402 -1.0122668 1.6805719 -0.6255904 -0.61170155 1.2008982 -0.37669706 0.26830047 0.58050287 1.3562628 -1.1555607 -0.54669523 -0.3871472 0.24977651 1.8669388 1.0184503 0.18033388 2.8750596 -1.5449898 0.8230323 -1.4105074 0.09219895 1.1218147 2.9564385 0.538741 1.3483018 -0.5284818 -0.09054145 -1.0524292 -1.5289942 0.5443047 -1.1082592 1.5385914 3.5668437 0.5907181 -0.19364038 0.14124565 1.3755825 0.32710266 4.2629128 0.7638198 2.5783038 -3.901269 -1.3600336 -3.429864 -1.8921306 0.12924239 1.4706123 1.1703178	(2R,3S)-2-hydroxy-3-methylpentanoate is the conjugate base of (2R,3S)-2-hydroxy-3-methylpentanoic acid. It derives from a valerate. It is a conjugate base of a (2R,3S)-2-hydroxy-3-methylpentanoic acid.
25164049	3.7593586 16.247284 -7.7533197 -6.0520854 3.3442466 -9.990422 -15.476436 7.721271 -9.244792 9.940928 11.991621 -12.700462 3.1675465 15.5608635 3.9172618 -7.5171185 7.32505 5.1215687 -15.888592 10.792238 -12.561067 -6.123657 -6.021095 -12.678009 -3.0431023 3.0009499 0.9627448 17.028063 -6.5077553 -11.697912 -3.8689833 -3.096044 4.253541 9.13528 3.536814 8.885114 6.459395 8.59569 -3.8598871 3.3703873 -5.427746 1.7047948 7.548445 -6.803056 -7.8807387 -3.193109 11.6117115 -9.440147 -4.2644567 -2.434813 14.316388 2.9500875 8.253613 5.5054913 -3.835134 -1.8949902 -1.9634128 -9.704609 -4.6659384 -4.366021 3.2027726 -3.95703 -2.973125 4.463938 0.6256201 4.2328677 -0.8369967 1.0334263 -0.7166691 2.7551746 1.4272194 3.6610985 -6.048261 1.6639452 -2.2079177 -8.056205 -7.5298934 12.395934 14.5869465 12.071868 3.6499324 -9.462803 1.2936362 5.465183 -0.13007167 -4.6721773 2.7507257 0.28206843 21.778158 -9.9403305 -4.6844244 -7.8323874 3.6988363 1.599102 -2.9704924 3.90244 2.416335 -4.2272553 -8.590404 3.9447658 -0.89011693 -7.998548 -10.031753 -2.9515488 0.97241396 4.6731114 0.6905973 -8.727548 0.27464297 12.126217 -8.5785055 -4.1631675 -11.110351 -5.121685 7.8618555 -2.0532212 2.1433146 2.2697504 0.9004296 11.852233 9.516954 -6.471077 -10.361222 -1.2023399 13.644117 -18.22479 15.501628 13.037469 1.586656 11.884295 15.129284 -2.662219 -14.017591 3.0334625 15.332118 4.80319 2.189081 -3.0217302 5.957114 9.272727 -4.248687 4.057432 2.9654949 8.99919 15.235823 -14.958212 -7.3136263 9.092859 -9.688737 1.3896419 13.224964 -12.394802 -15.297007 3.1279619 -7.120152 -3.0285122 7.95457 6.3321915 7.933346 -10.45202 -4.7592607 1.167094 -13.328447 -6.585205 9.177143 -7.613932 17.403439 7.284175 -9.016504 -2.8983567 -0.0976453 0.7051917 12.555231 1.2179985 6.138493 -7.2330413 10.793868 1.5539079 -11.811927 1.3533235 13.978275 3.8382518 -12.177194 -8.27843 9.835125 1.5350283 -15.428934 8.198416 -1.7938671 3.5186422 18.344357 3.7890892 3.0677884 -5.092572 -6.7487974 -3.0278976 10.124944 3.0996141 0.08274073 1.6573379 -0.34693426 -16.81565 2.7344618 5.451566 2.5599823 4.058784 2.1301944 -7.3159504 11.046915 4.9214873 -2.975691 12.864414 10.188776 0.5358118 11.216461 1.8368701 -8.095643 0.5194101 -3.161159 -5.416942 7.1797366 -11.331506 -13.637269 -5.517808 -15.917841 -0.7113205 9.3188715 -2.8019593 1.1544045 -4.6814065 6.170341 16.053444 4.2631016 -10.559243 -1.3976153 2.0192375 0.29687744 0.5336478 1.0065887 -5.4862323 -0.7671089 -11.002082 -7.2256875 2.175539 -2.9995694 -4.0941434 9.966271 3.0043418 -9.380957 4.128687 8.5307045 12.099112 7.5113187 -1.9867063 -8.717038 -1.5398624 12.073423 -5.261538 -0.7338661 -14.198768 -0.8217245 -8.903684 -12.559814 3.4374545 -9.099048 -4.377285 -0.447755 -0.46805313 4.103187 3.8667233 1.1461283 -0.83373165 3.7902105 13.337141 16.271389 -4.837744 2.2044463 5.361509 -1.278865 -6.1891756 -15.857079 -8.396875 -9.33702 10.451371 9.598506 -3.4818063 3.138474 0.28132796 6.8030257 3.5856655 5.2764935 3.2169218 13.999444 -1.4889958 5.774459 -11.711468 7.463475 5.060513 3.5718293 9.530321	BODIPY 630/650-X is a pyrrolidinone and a BODIPY dye. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
5282075	-2.554164 2.7124577 -1.4657924 -3.362293 0.42168525 -7.9568167 -5.9919305 2.710906 -0.65376234 1.009535 7.546707 -8.504272 0.7563337 11.427282 7.5244823 -0.8509022 5.559724 0.89181864 -12.074543 5.0101786 -3.8891 -6.4491897 0.33616444 -6.2444654 1.7763752 -0.83188057 -1.2693608 8.0055065 -3.076833 -3.0371194 -0.04370159 -0.021141501 4.379786 3.694746 1.0107408 3.7168694 0.16828373 2.2828078 0.89637935 -2.3915193 -0.92976487 1.8104291 -0.55864024 -8.169723 3.738991 -3.8476534 8.363236 -4.696148 1.9730288 7.448792 6.7167444 -0.6893933 3.3110585 4.348011 -2.1998954 2.6239762 -6.8393106 -5.3338284 -3.697043 -0.97760206 -3.2460206 -2.4402726 -2.710096 1.4565916 -1.2437506 -1.4557581 1.5771157 1.8998698 -1.5381444 5.8346715 3.0137038 -0.8770805 -0.24934526 1.3134612 -2.8613684 -5.309325 -7.7736645 11.26021 8.475135 8.55096 1.3573148 -4.8288655 -0.02378577 -0.07076327 1.2433859 -0.79188055 -0.50061524 -3.2654214 10.644249 -4.380572 -1.9675381 -6.797447 -0.9706591 0.077924296 2.7498262 0.9135634 1.9714139 0.7577933 -4.4974294 0.38148025 -1.7912067 -8.257407 -7.721975 -2.0989141 6.3096857 2.2217607 -0.18088679 -6.388901 2.395783 -1.6411293 -4.468822 -2.3396795 -3.0592809 -0.25206935 7.9085903 -4.636328 1.4452841 -2.0955539 2.6654148 7.266207 4.7469816 -0.19809227 -5.0784044 -2.2722666 8.607589 -7.112807 5.461532 5.612309 -4.385388 2.0509732 2.876707 1.3653077 -7.4796753 0.1949524 10.76564 6.245577 -2.0856686 -4.1350956 2.9470863 8.575658 -4.2684407 -2.1280978 -2.6957178 5.0401654 10.126926 -7.3292685 -1.2848794 -0.17782637 -6.3940344 0.8951617 9.49788 -3.172765 -14.367108 3.1780658 -3.231605 2.459049 6.6104302 0.9542526 -0.28774697 -8.80554 -2.8304179 0.37550896 -1.9103996 -3.3493505 9.654679 -3.348124 11.452154 4.7116375 -2.7782786 -4.9719405 0.2463105 1.7468069 6.380728 -2.5228624 1.8101511 -2.2408319 4.0306506 1.29138 -4.2817893 4.0140924 4.993999 -1.8787608 -9.680963 -3.9381695 3.7977684 -2.4757497 -6.0050077 3.9998572 -1.1434277 1.5734351 4.8377647 -1.976724 1.2615845 0.820155 -7.47893 -2.348736 4.593576 -2.9207335 -2.2157447 -1.8945985 1.6896238 -8.838961 2.4225497 3.5727506 -1.2469096 0.090973295 -1.8581105 -2.1917498 4.946028 1.9126484 -2.1224742 6.7405305 0.43651974 -0.3550573 4.6669073 1.0903851 -1.0764453 4.781595 -1.4868536 -3.9821832 2.4022791 -8.915374 -5.7667656 -2.6993392 -5.7802424 -1.3806208 8.617572 -3.1106043 2.11158 -6.0085225 3.8135307 9.629188 3.1529799 -3.106112 -4.3956614 -0.41782615 -3.0775387 1.730295 1.1405514 -3.4576204 0.5824553 -6.2910285 -5.684324 0.35248327 1.9176303 -2.6508718 3.780648 -0.3705589 -2.8857796 1.4972858 1.4453819 6.0039363 3.7546356 -0.27811965 -3.8832622 -0.9924142 2.1318958 -6.1888804 1.587566 -6.8053594 -0.87453043 -6.1196156 -5.5308223 5.6392345 -7.9101377 -0.26582846 -1.441427 1.0677404 0.116640694 5.639299 3.4416327 -3.1489532 -0.34624648 10.745643 10.347617 -2.3812096 4.7374854 4.9867535 2.490936 -0.92876863 -9.484722 -7.4199967 -5.8094344 7.518697 6.0983615 -5.850219 3.2757332 -0.23642972 8.439824 2.0271845 0.2814885 1.4857193 7.9250317 -1.8282202 2.2131882 -5.2633615 2.7747903 -2.497179 2.2467601 5.3860483	2'-hydroxybiochanin A is a methoxyisoflavone in which the methoxy group is located at position 4' together with three additional hydroxy substituents at positions 2' 5 and 7. It has a role as a plant metabolite and an apoptosis inducer. It is a methoxyisoflavone, a member of 7-hydroxyisoflavones, a member of 2'-hydroxyisoflavones and a member of 4'-methoxyisoflavones.
95433	0.7301692 -0.4441864 0.24616545 -0.17268184 -3.1751497 -1.0167078 0.75809854 0.8734088 -0.70835495 3.0615103 0.7104422 -0.78043026 1.1086214 0.40173978 -0.15174082 -0.6555085 4.294574 -0.22200224 -3.0973272 0.76695025 -1.7567928 -2.0948641 0.6677927 -3.3998058 -2.0372732 -0.21208802 1.046945 3.395959 -1.9817796 -1.6254251 -0.58255494 -0.14937904 1.1643925 3.7425864 1.2489882 2.131664 1.5115625 1.3470672 -0.31496102 2.8478153 -0.953445 0.19919744 0.60717005 -1.3135362 -1.5724695 0.47354466 1.8485382 -0.50113845 -0.7347849 1.3845332 1.5419335 0.5994903 1.7692951 1.1279835 1.5742742 3.037171 0.5106078 0.0044112653 0.037843622 -1.4560095 1.8428737 -3.4839144 1.5823998 3.4320743 -0.0399552 -0.47561646 1.5392895 0.411336 0.82312363 0.7669882 0.12561265 1.3313987 -3.0691895 0.99585956 0.10788437 -0.25702205 -0.7271277 0.21485928 1.411648 0.2281027 -0.5170239 0.14968225 0.4541067 1.7244973 1.0225714 -1.4007288 0.5930494 1.6933097 2.1056478 0.20588386 -0.46454376 -0.37915713 0.6791138 1.5280606 -0.10661784 1.7382118 1.3487641 0.9414766 0.3380543 0.73971504 1.1876891 0.25209776 -0.3205277 -0.13884577 -0.9485043 -0.06587673 -1.8694026 2.4295106 1.0589852 2.9402742 -1.2598515 -1.0764108 -2.711459 -2.1281128 -0.915643 0.3097232 -0.0013096593 1.2184147 0.43725872 1.3110038 0.25127888 -0.06843901 -0.37171534 -1.0434657 -0.69616467 -1.1145582 2.1765692 2.1943958 -0.36192182 3.3281806 1.3628982 -0.70564634 -2.9480138 1.147976 1.7905939 0.5459674 0.5196774 1.920023 3.7915106 0.23530662 -2.908955 -0.2797441 -0.059503913 1.5304518 2.7815046 -4.851055 -1.9365008 1.7978722 -1.4437149 1.5084091 -0.55978346 -2.3633528 -2.9936352 2.003453 -0.21106523 0.7849501 0.9973488 1.7217782 2.5305057 -0.12025446 -1.5669715 0.8400763 -1.9290397 -1.5424117 -1.4971262 0.039887242 4.0602217 3.3360085 -1.9353441 -0.59962267 1.4795079 2.8975763 1.0912273 1.1601275 0.42058918 -1.3470348 3.8540034 3.8237214 -1.8219601 -0.23842819 2.0214472 -1.6111184 -1.7437749 0.66033125 1.0319678 -0.07664556 -1.5630101 1.1502184 0.3412457 0.55807847 1.4522089 1.4523519 1.2790639 -0.6742962 1.9287683 2.0421982 1.4419976 -0.8233628 0.4183974 0.362037 -1.6293676 -0.69506556 1.1803138 1.4604167 -2.2526865 -0.26757932 0.5327115 -0.56886566 1.3224689 0.70225537 1.6933353 1.0375648 0.6036591 0.094846115 1.8812515 1.3272427 -2.1764832 -0.043371484 2.2430973 0.7927034 0.38120726 -0.2925542 -1.5978825 1.316911 -3.8916745 -1.4767448 -0.76332444 1.9999447 0.24947035 -0.0018264577 1.85482 1.9949828 -0.4923114 -0.27459475 0.15874116 1.0572017 1.2611569 -0.07259922 -1.1103256 -1.4947991 0.5490271 1.262263 0.5046803 0.010524124 0.2797112 -0.04944274 0.23730636 -0.3038572 -1.9442092 -0.27044597 2.1595263 2.7623754 0.57816833 1.3919406 -1.4221635 -0.59948695 0.7602042 -0.7828322 0.02800928 0.063540585 -0.013277192 0.5758411 -1.4560157 -1.364375 0.030710518 -0.36585355 1.8793882 -0.81656724 1.7671361 -0.1923416 0.052952975 -0.4806912 0.9900538 1.4678743 1.8191804 -1.0245649 -2.4245887 0.46136346 -0.85261595 -0.4903968 -2.9190423 0.33901086 -2.0115829 -0.18449359 1.3042014 -1.1529018 -0.23376739 -1.0935986 1.7643747 1.6692718 3.578622 -0.7515039 3.2339432 -2.1258745 -1.1372548 -3.5025942 0.13359539 2.6189265 2.4858 0.6612187	2-hydroxy-2-methylbutyric acid is a branched-chain fatty acid that is 2-methylbutyric acid substituted at C-2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a 2-methylbutyric acid.
46931145	4.8338556 21.678085 -10.657106 -17.905964 0.31721967 -23.338623 -18.450342 17.369785 -0.19216838 19.584251 18.232107 -39.663017 -3.2843425 16.032818 4.2745223 -22.95047 18.993275 -6.0687885 -45.788452 6.4954906 -9.474094 -28.485014 -19.216259 -13.378425 -14.526144 19.186176 2.3587577 29.85006 -10.577839 -31.613937 -1.3068986 -4.8911257 0.7976474 25.40163 21.637074 3.650777 -13.919982 22.371918 2.3608174 9.093676 -17.473173 1.4584228 4.1671844 -24.139406 -28.028082 -3.5292943 -1.2446294 3.2303886 -6.064807 18.665136 15.503448 -10.689887 15.61716 15.964327 14.592798 10.4570875 4.9698753 -3.9693308 -13.483852 -10.764062 18.758041 -15.141517 -0.7144546 16.66756 -15.322152 -6.714354 15.0848675 23.2013 -1.2431157 -1.5526756 2.6904242 9.922825 -37.74668 -3.3547122 -0.92624164 -7.5365825 -10.816457 13.884078 15.311319 29.42098 -4.2566824 -17.64943 -12.265154 22.290665 10.033812 1.2310872 12.347713 8.221181 17.384134 -14.899331 -12.754557 4.6086597 3.828357 -1.0576024 -6.80554 9.609887 9.77259 1.6360706 -11.1745 -1.024057 10.216993 -22.653204 -25.77827 -4.007377 9.048213 0.9669994 8.194442 -17.707306 -1.5243671 26.856676 -13.737791 6.989195 -19.685207 -8.190689 25.018198 -7.110352 13.062773 -7.0588984 10.430628 27.977669 19.496408 -5.8367825 -21.389309 -0.9053194 12.559 -35.46807 36.516674 14.923125 -1.3277982 23.921467 21.61882 -9.289448 -21.622372 15.175914 36.468338 7.9824877 6.4347906 12.318889 46.436928 27.25366 -13.440302 -13.394556 -2.5123742 15.867238 25.653547 -30.684723 -16.155464 26.959738 -31.132935 3.5753245 10.250618 2.1411476 -43.73538 -1.8696116 -5.517248 -0.24485332 32.687363 29.21899 32.24955 -25.84009 -22.922552 3.8783019 -17.001835 -20.450499 6.7769113 -13.462131 37.967724 19.158148 -18.949432 -2.6888647 -2.948609 10.471417 14.00558 -0.81476074 2.7241 -17.026802 17.45738 22.339407 -7.3609324 -6.6328015 5.499309 -1.6704459 -19.971687 -12.275945 20.94753 -5.3435545 -24.875658 14.890794 11.275767 10.430436 39.59669 21.908474 -0.18352574 -9.061639 -9.744171 5.7312536 15.144531 1.0595587 9.235078 -1.0905331 -12.238311 -13.846271 8.041783 26.878895 -9.372485 -4.407686 12.084395 -1.6015798 14.780163 18.82201 2.5387301 20.722242 3.7040615 -10.857264 16.776031 6.7303157 -7.776686 2.9333916 11.81225 4.2163916 12.477893 -20.563534 -21.949083 9.8145485 -33.537422 -8.485629 2.9509425 -12.01584 -4.5296044 -0.64711255 1.3767508 14.923614 -13.078828 -27.526192 7.034957 15.600531 34.85091 -8.172797 2.949522 -16.890902 8.247724 8.906853 -17.999594 2.9411907 -5.311981 -17.721748 7.1814227 9.069637 -1.3075082 -1.3137678 25.334738 8.658427 -15.410045 8.816719 2.2087317 24.685947 20.431126 -18.751375 -1.8813165 -23.29688 -3.9060502 -25.407059 -10.070919 11.220813 2.0535655 5.545611 6.5544405 7.2913475 11.057363 -10.008937 -12.751842 12.381581 16.506811 16.858547 21.293484 2.5945837 2.5750382 3.5379095 -4.4587827 -10.201225 -10.831873 -11.689465 -2.8369324 -6.071339 14.813203 -13.066761 -9.230609 -0.48744082 22.448181 -14.870123 22.65346 -5.400282 30.515167 0.6071501 -2.3541203 -34.420906 13.247418 9.193228 11.729417 24.886251	5-hydroxybenzimidazolylcob(I)amide(1-) is the anion of 5-hydroxybenzimidazolylcob(I)amide, formed by loss of a proton from the phosphate OH group. It is the major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a 5-hydroxybenzimidazolylcob(I)amide.
12803277	-0.13236065 5.2768044 -0.2846098 -5.242843 1.3696243 -6.4422455 -3.7325172 4.570524 -8.175625 4.2996287 5.2618995 -6.3079906 1.6212959 -1.1508732 0.8600369 -4.9666386 2.3575082 -0.0008425303 -7.3715086 3.3421752 -5.8784647 -3.3603601 -0.65339994 -9.064557 -0.5937216 2.4324334 1.3813509 5.5016623 -2.632463 -8.695636 -1.3859601 -3.6066456 -0.7162931 6.956341 1.8973577 5.2839947 0.2909476 7.076651 0.7759047 5.7931514 -3.4562073 -1.262756 0.0611735 -2.987159 -7.202644 0.22688106 2.5984607 -0.75644463 -1.8073012 4.9375973 6.502403 1.174988 3.153863 5.873399 1.9862185 -2.6985881 2.0800033 -3.8336942 -2.959836 -1.2229015 -0.94779736 -3.7974772 4.3702865 6.6411366 -1.4282662 4.323084 0.8194951 -1.7516743 0.6722727 1.4855968 -0.12000349 2.2922053 -6.707589 2.5324204 -3.4050963 -0.82326937 -2.2557666 2.0817554 3.9190857 4.3619213 -2.7836392 -3.017631 -0.8467869 4.5158353 1.1338223 -2.6146228 2.2760203 1.8640105 6.9426346 -0.038985908 0.67183745 1.3411602 -0.6755927 2.871272 -0.37886888 1.4515374 0.6137186 -1.752411 -1.0105617 1.1351657 -0.45608136 0.11665854 -4.562167 -2.9395127 -2.021641 1.5819081 -0.35603964 -2.0833623 -0.62746 6.0080037 -4.6066303 -3.0911899 -8.222816 -2.3112428 1.2687416 -2.2398348 2.5509384 6.465954 0.6388724 6.6990848 4.1156096 -0.06529391 -3.572824 -1.774215 6.0447025 -8.344261 7.8370814 8.019111 1.3132735 3.793038 10.721023 -1.1907548 -8.783389 6.6630707 5.531833 1.0877213 -1.7931628 -2.9789104 8.366033 1.638818 -4.0943522 -0.4689141 -0.051622286 4.2599545 8.028592 -9.468871 -1.2556578 3.5580215 -5.9403253 2.9254408 4.747474 -4.093863 -9.0070915 3.325124 -1.7014366 -2.3726847 5.253173 1.5806401 7.333046 -5.327786 -8.167794 0.069319025 -5.058593 -4.9532986 4.2426004 -3.5479648 10.381183 6.2437587 -6.2553644 1.1349492 1.1815219 3.1902092 3.5077612 3.1656353 1.0672219 -3.9130037 9.888148 6.168753 -11.131572 -8.217613 7.3609977 -0.21940105 -6.51669 3.5827298 5.7703743 2.817719 -6.1863565 4.0172634 0.16936567 4.03504 6.713278 4.247571 -0.686925 -1.9317868 -2.914423 -1.5784992 4.8951077 3.6889377 1.1240418 0.09603321 -2.8799736 -7.0211997 1.1083626 4.87363 -0.6023294 -2.1094384 4.0371184 2.0922372 3.3368547 4.6743484 -1.8752036 4.795757 4.798747 -3.40676 6.138363 1.2642617 -7.216779 -0.711953 3.4621403 -1.5981007 -0.46324354 0.1232958 -6.758884 2.518553 -10.833725 1.4529716 1.4937233 1.5013832 -3.0530906 0.42402217 1.985075 3.9156709 -4.1168995 -3.3716931 1.3651235 3.870944 1.8641598 -0.9339843 -1.3902925 0.85337806 1.0858701 0.13001269 -0.8252041 -0.2173517 -0.21486594 -4.1293283 3.586681 -0.25565624 -6.687861 3.6095505 6.4977174 3.111487 1.6010112 1.7364063 -2.991551 -1.8118167 6.880223 -2.9848387 -0.21976301 -5.1566963 2.8241556 -3.7366285 -3.4748178 -0.9048753 0.3813964 1.8935504 1.0594151 -0.23711297 5.478948 0.6968894 -0.7705996 -2.1717236 5.3615556 5.993789 7.7378507 -1.7664192 -2.1385899 2.2731783 0.856469 -1.6834841 -7.8146057 -2.7969344 -1.6446958 3.1760638 5.3028584 1.1422687 5.218914 -2.3415265 3.7582395 -0.14556974 7.44294 1.3610873 6.2558527 -3.524078 1.4391401 -8.083657 3.3976135 1.4477271 4.3612204 4.6505737	(S)-proglumide is the (S)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a L-glutamic acid derivative. It is an enantiomer of a (R)-proglumide.
71464679	-2.0951319 7.080509 0.8284878 -10.604126 1.7499528 -13.606913 -5.081649 5.7702594 -8.966975 3.087776 7.273056 -7.848449 1.8161981 -0.8406613 0.8494959 -6.478652 -0.14872044 0.2819939 -10.427772 7.63304 -11.284137 -4.5667524 -4.2666245 -11.020767 -1.8237005 2.5523155 4.6876345 5.63922 -4.8154535 -9.558894 -2.5665581 -4.7186522 2.2532692 5.100631 0.011890583 7.011508 3.4544406 6.103915 0.34963897 10.80523 -5.9669085 0.85026234 0.6376214 -1.9925603 -12.0725 -2.9650257 4.721515 0.58630085 -5.100906 6.691082 9.720898 4.4556413 0.7326702 6.14824 2.6207986 -2.602104 3.1516893 -1.7749119 -4.417748 -1.375304 -1.0075482 -2.0573864 7.39062 4.2914915 -6.0679607 6.993789 1.6774018 0.95101887 -0.86828667 3.2918756 -0.24159178 8.7029 -8.677184 1.7167001 -4.5907326 -0.012453303 -5.074533 0.46711397 1.8981858 9.608191 -5.443446 -6.7397103 -1.3047404 4.967981 2.8932304 -4.210319 3.0700219 2.7902014 6.889807 0.9587041 -0.8872199 -3.9915528 -2.2509363 5.695552 -0.08765246 0.7506697 -0.25245377 -1.5350255 -10.132437 1.8075955 1.2516354 2.5134628 -6.0657344 -6.663759 2.58363 -3.542587 -0.5893944 -2.789217 1.0907241 5.9946356 -5.2575636 -8.854117 -9.773091 -0.05201085 4.6128383 -5.12794 6.89085 5.8470287 1.5780708 7.5249705 2.6727927 -2.21956 -8.195368 -0.522697 10.2327175 -10.848035 9.088887 12.461628 1.8786964 1.5885967 14.150662 1.9122993 -9.964349 7.9506855 9.165831 -0.6474703 -5.8059945 -7.066256 10.46373 0.92111695 -2.3287823 -2.6161318 4.224654 9.257618 16.325415 -13.937559 -1.1691793 4.7978344 -10.714875 2.2069724 10.897894 -5.7838173 -11.386202 3.8254437 -3.04663 0.29187983 8.42916 3.226838 6.814652 -8.671598 -9.329896 -1.0895549 -6.020086 -8.139196 6.2447853 -8.494802 17.750729 4.1434145 -5.2747736 -2.3451185 -3.8935754 2.0016067 7.0273423 0.22061926 2.4312375 -6.72928 16.292763 7.5108557 -15.515212 -13.083918 13.776986 -2.5225432 -7.4036193 3.5634503 9.73568 4.845906 -7.7012563 2.6423488 1.6014898 4.5743704 12.905247 3.5900555 1.4063892 -8.260947 -7.657459 0.6371565 5.6549473 4.2710896 1.3061832 -2.9706254 -5.5443788 -11.981629 3.2571778 6.0557194 -0.57349515 -2.60453 6.317242 2.2338326 8.843349 6.7171016 1.7057084 6.764358 2.2643967 0.39760822 6.696039 4.403346 -11.534375 1.952255 3.585456 -2.2999196 2.536503 -1.5984458 -8.061053 1.0900035 -13.73544 1.8722281 2.1989677 1.6604762 -6.988847 2.7409565 0.23190397 8.363931 -6.2454495 -4.5931334 0.9322591 2.2509367 1.6524395 -0.4996907 0.08629255 1.4349701 5.5919566 -2.7421927 -3.245117 -1.2218345 1.6586058 -7.119124 0.33636838 -2.4074984 -8.899469 5.342323 8.285141 9.832059 1.9722795 2.7239616 -7.7408166 1.2686944 10.834526 -7.194573 3.4444585 -5.155339 -0.3313632 -8.10675 -5.4064794 1.3664773 -3.1074266 -1.1515114 2.764678 5.9112897 6.9907413 -0.39755836 -1.5981762 0.09156689 5.57063 9.976338 14.362281 -6.6846313 0.41238183 5.5280795 -5.079672 -1.2741523 -9.19754 -5.493263 -5.7991147 7.915268 9.736864 -2.0027266 5.7030554 1.4366411 6.9240417 -4.072592 12.760567 -1.5288996 8.678962 -4.606953 -1.2719384 -8.454123 1.9357358 1.3641199 5.6481338 6.641448	Cys-Phe-Phe-Gly is a tetrapeptide composed of L-cysteine, two L-phenylalanine units and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-phenylalanine and a glycine.
121225507	4.8615446 13.717465 4.6336493 -22.399675 0.69234943 -34.316906 -6.568807 12.545473 -3.5935564 10.77125 10.538326 -31.898752 -4.230172 7.984029 1.5109384 -15.217098 -3.4041548 -1.3470187 -45.462067 11.13 -26.728563 -21.981754 -10.873061 -33.294086 -20.479172 11.915697 5.18139 33.173466 -15.860044 -16.488213 5.906017 -15.924421 -8.415135 22.322931 33.443954 11.324971 -15.86857 33.296223 -10.079958 14.897349 -10.956529 -16.935911 -4.267182 -5.162316 -29.34649 -6.114087 -4.5491595 13.825929 0.48324317 38.778107 23.075472 4.5592117 19.058662 14.795061 20.509724 -12.299601 2.2052457 7.2478476 -3.7816222 -11.87767 -2.3672197 -36.51952 7.8409386 39.271893 2.4794672 4.6562634 9.232441 4.432632 7.2092247 -9.765626 -3.0726385 4.0999727 -22.363792 13.758271 -7.117436 -6.3563347 -21.113562 28.335722 5.710806 15.754618 -23.37682 -1.3677969 -3.7506578 21.243385 10.738734 -9.748767 14.616353 7.6792336 42.4768 -14.092849 1.5066559 10.014176 6.339374 -1.5720946 0.75393033 3.1275182 9.764945 6.5975842 3.8251412 16.323679 15.637758 9.644214 -22.448498 -2.785634 -9.451563 12.574154 -3.51106 5.3736796 2.8303769 23.280262 -18.581465 8.909089 -16.553154 -3.8360734 13.455398 -7.5209618 -5.074145 17.677513 21.355831 32.140377 32.331795 13.56388 -27.23294 -1.6648654 10.883536 -47.86952 36.427692 32.23855 -7.62098 13.0369835 33.34242 -14.0325985 -23.282446 26.064081 29.678778 -2.9511986 11.115713 4.4504066 42.374714 6.1595554 -27.092728 1.5022242 -2.664691 11.643479 41.59064 -44.23894 -17.14083 32.863342 -27.383343 3.310112 9.366574 -2.1861086 -28.419872 16.187954 -5.788451 6.385302 25.453308 33.277798 46.0011 -4.1311584 -34.16871 7.4620376 -19.35282 -22.219473 14.845056 0.26998448 40.843086 26.406616 -19.995447 10.648863 12.779892 37.647106 1.1613063 4.0515413 -14.722282 -6.0117545 42.06152 29.900953 -36.560596 -42.00426 -1.9989703 8.953093 -18.82581 5.8992095 21.028048 8.716158 -4.4542174 1.0735412 18.21974 27.349361 12.396792 38.477596 -4.9307795 -1.1488893 3.2481537 2.634541 6.435797 15.024708 12.086599 7.948186 -11.50812 -3.7779686 16.092424 25.708109 7.51416 -16.221674 2.2334561 0.50081587 7.214654 11.7941065 -4.2786574 -11.181702 -1.2233374 -20.337156 -9.166495 9.053246 -14.256874 -4.09109 21.445124 -12.506618 -12.501579 7.3066072 -14.409773 18.21362 -46.768936 -4.1611376 -22.493668 9.713921 -8.99484 27.034945 4.7110653 10.784911 -8.859787 -10.243203 11.023465 1.7809554 36.039314 -0.10816428 -24.20232 -5.802908 -10.613229 -0.26051432 11.860683 -9.729171 17.358902 11.527536 2.3182707 -16.505281 -15.701484 8.262185 14.328968 3.7577703 -6.1615896 9.727456 3.2460477 -1.4702286 9.252831 -23.79939 -17.136236 1.9182571 -0.3315355 -15.910665 0.77111495 -9.017098 16.89183 0.5061201 8.855477 -5.737506 24.207386 -6.295329 -5.2682295 -16.782328 -1.7868501 6.6164246 23.337456 26.84181 -5.5817895 -10.4521885 21.119438 -7.69763 -18.44337 -1.2277642 -7.329748 5.098299 33.489216 -0.3420098 -5.239064 -5.36989 25.8978 14.585598 27.327715 4.2503147 31.146452 -12.288799 2.352839 -35.953476 6.4071813 -2.4879742 14.98337 15.496861	3-O-hydroxyphthioceranoyl-2-O-stearoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with stearic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It has a role as an antigen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
136041719	-2.2753823 10.635624 5.953002 -12.99013 3.8049898 -19.98804 -2.6764252 8.651292 -2.7385292 9.8287525 8.510325 -13.144808 -2.2326047 -10.011983 -1.5830812 -9.603244 -5.095006 -1.5305464 -20.238369 10.33728 -19.137777 -18.512173 -15.187212 -18.272493 -5.453945 12.8342 9.048663 8.856094 -6.00629 -12.906488 0.53730595 -15.083737 -1.0538223 15.370022 16.46755 6.239811 -7.7064834 17.632336 2.60671 11.648304 -11.383413 -9.733696 -4.6295743 -0.39641425 -14.745388 0.41821414 -0.11405289 8.699462 -7.9629345 21.87866 16.391632 -0.6585199 13.700454 7.035591 13.721909 -6.989141 5.487061 4.7316675 -5.2869196 -4.8136687 3.7766361 -8.435934 9.615916 10.09311 -5.84076 5.463732 7.6450577 2.2851267 1.4669632 -1.7614626 0.11015675 10.172975 -15.440324 1.4397774 -7.3752017 -3.4396327 -14.942139 6.7871833 1.073288 13.120458 -17.029339 -12.153895 -5.9350047 11.601113 9.561267 -9.762494 10.392283 9.427006 13.766142 2.832203 -1.7592193 5.330874 -0.7710599 8.212828 -7.5013337 1.7018651 4.5730844 -1.228203 -2.8786805 -0.5176452 12.015854 4.918117 -14.009801 -5.7981935 2.7527952 -2.3534179 -0.86893606 -2.4883103 -0.083278716 13.75108 -12.559061 -2.2376022 -8.324333 4.3729014 16.40804 -7.8174167 0.79794246 4.6269164 9.924676 11.615039 14.998987 -0.030421957 -18.523476 -4.900341 6.1245217 -21.410456 23.989933 16.930325 -5.1875925 8.750187 16.50019 -0.3894902 -12.168927 17.045418 16.178082 -2.8385606 2.7543986 -2.5564024 29.947834 3.98995 -5.5464277 -4.1855626 7.231784 16.607052 22.992046 -17.771072 -1.1381432 21.5353 -14.500205 4.261265 7.5466566 6.3441877 -15.946567 1.5338721 -0.4305804 3.3372164 25.404297 14.658162 20.343592 -5.3716288 -22.108828 1.647498 -11.921503 -10.074155 10.528579 -12.957087 24.160217 11.184813 -17.76756 7.0648026 0.53487 13.265237 6.9159245 -3.2478883 -0.12471208 -4.7088566 21.939165 16.77149 -12.283904 -20.98912 4.21388 1.1442218 -9.418681 1.3383821 8.598165 -1.1367916 -4.179032 -1.0988036 12.533429 11.568646 16.802069 23.21977 -4.0015526 1.671124 -11.590494 7.1058955 3.7361336 7.453735 7.979384 1.391724 -10.894242 -5.2106566 9.968258 16.650053 0.1961428 -5.838157 4.4970245 3.6133146 4.3912606 12.259302 0.741449 -0.07179198 0.37314752 -6.060588 0.21023257 6.009597 -12.533981 -1.4196728 9.7197075 -2.1948113 2.582856 6.9595633 -5.295132 9.953338 -21.563854 -5.0589647 -9.223475 2.228341 -9.864628 12.324379 -5.53225 7.3673215 -9.416956 -5.796948 9.087193 0.8566151 16.721657 -0.15107498 -4.8230433 2.359736 6.738659 0.84658813 0.33693004 -6.9338346 9.083974 -5.004581 -3.2498376 -3.4292192 -12.072275 6.094949 16.04634 5.390938 -1.8098037 9.511478 0.60154617 3.4208634 10.905926 -22.610205 1.0167798 -1.1722913 0.7312852 -11.369125 1.0401406 -5.6746154 7.3956285 0.84736854 8.272021 7.106452 21.734234 -2.9429164 -5.865395 2.9060698 6.0949945 4.855713 19.524574 2.809925 -0.09049484 -7.15958 0.80375206 -2.1814315 -5.3000712 -2.688756 -4.57092 0.49804324 19.749182 -5.086382 -5.5774155 3.1558828 13.110137 -1.7461011 20.979698 -5.043936 14.075963 -7.553366 1.8484379 -24.1174 1.6872754 -0.9533576 12.262451 7.746814	Streptothricin D acid (pH 7.3) is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin D acid.
5288076	1.0610762 9.955598 -2.9905598 -4.642709 -5.0258355 -13.318646 -3.5537534 0.7431583 3.6982145 4.336821 8.186045 -8.590572 -3.990335 12.403015 5.144888 0.76493055 11.617018 0.8599034 -20.610294 8.757445 -4.1675663 -13.475833 -4.602418 -4.659462 -2.857839 0.20875666 -0.62229407 13.7687025 -1.6444415 -6.053713 0.7887518 -2.1983316 2.9866848 9.097734 9.876893 3.285635 -4.3413787 8.103368 -1.7034159 -2.1834784 -6.5229445 3.4888167 2.8175883 -8.635833 0.7898307 -1.7295216 5.8862543 -2.4209826 -0.55485666 11.774206 8.943126 -3.9903393 5.8893485 4.138729 2.9874473 5.9062066 -8.758196 1.343799 -5.8393073 -2.6097617 -0.53951365 -3.1813428 -3.8034737 9.1408825 -5.6902437 -1.7397296 3.869326 7.977529 -3.4258318 4.3129787 2.2626622 2.4912126 -7.2627134 0.6980173 -0.3095028 -7.1861243 -12.007577 15.240668 11.025932 12.603942 -6.2276077 -6.460817 -2.025778 5.169833 2.0022256 -5.261058 3.5253344 -5.260955 14.768553 -6.391479 -0.01087771 -2.9554424 -5.3425393 2.3051898 -3.3135552 4.818201 3.5045838 1.2137432 -4.528283 -1.5578485 5.6367655 -10.898761 -14.868225 -2.3867164 11.460212 1.6635882 -3.5345054 -5.287768 -1.5249736 3.814342 -7.642479 -0.9880036 1.6503474 -1.0153558 15.860921 -7.608803 0.72911453 -0.7237789 6.4436607 9.765574 5.890024 2.2244937 -12.22082 -2.3220623 11.512406 -13.400633 13.292387 6.838584 -7.963613 6.0669374 4.3290057 1.8837062 -17.165594 6.632551 20.413937 7.6135445 3.3172069 -2.9478054 10.140925 14.85965 -7.188583 -2.594189 -4.0995774 4.7100973 13.552617 -7.8504567 -9.441565 8.648541 -11.203273 2.6534374 10.05282 -0.44400698 -18.798565 3.6321561 -2.506152 3.6068084 14.782994 5.08942 1.9286137 -9.281574 -8.717278 0.95553106 -7.641072 -2.1062214 4.024832 -6.209691 22.290321 7.8099055 -8.742532 -7.06632 0.56133974 5.455116 8.355459 -4.695395 -2.0388608 -1.6358925 8.20793 6.274901 -3.1806371 4.499573 -2.2179427 -1.1862884 -12.448477 -2.6894665 2.9227436 -4.131326 -6.4397335 3.573696 1.2450995 -0.27031595 4.991947 5.251387 2.5806918 0.40623167 -7.069707 0.68529135 7.268888 -2.951541 -0.37468946 2.1058245 2.1723747 -9.457694 5.3307137 9.172482 5.641208 1.6283413 -0.11156291 -2.129415 5.842812 6.1112638 1.4706614 7.383278 -3.3062353 -2.5336795 2.9030235 2.6664758 0.68949395 3.6625464 0.9527193 -2.3716795 1.2882332 -7.7713814 -2.3981092 3.2494297 -8.877064 -7.1424656 0.8130763 -3.436797 3.4829578 -2.5076654 6.035167 8.305981 4.2349143 -1.19386 -3.8097115 2.3399923 0.8371426 -0.97774136 -4.3171945 -8.360152 -2.8252187 -9.12159 -8.684945 0.599912 1.9433178 -5.154794 2.6704943 -1.0348063 -2.6610456 -2.7067866 4.912511 6.4606733 0.8430228 3.5942245 0.810251 2.1088817 4.238135 -11.450727 2.8369935 -2.6286445 -5.0473127 -8.4085045 -5.8488784 1.1502838 -4.4650555 -1.9351904 5.8756027 2.8714163 5.197718 1.0243652 3.7865062 -1.5698278 -0.5073812 11.148265 14.56343 2.5124648 3.273787 0.45488086 1.929393 -1.2265017 -12.54128 -10.385704 -5.3126826 7.247537 7.5250044 -11.655591 -2.0200348 -1.587416 12.906183 3.1288579 0.92004275 -4.96279 15.983431 -1.7838907 1.3140252 -13.442876 4.8054924 -3.3600135 5.5235553 9.62473	1-O-demethyl-6-deoxydoxorubicin is an aminoglycoside, an anthracycline, a deoxy hexoside, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin.
193513	1.1177995 1.1293486 0.42648456 -2.3285692 3.311165 -1.7813885 -1.5312438 1.4437468 -2.8989499 1.853464 3.743086 -3.957141 1.3455719 2.650419 -0.27022064 -3.0441365 -0.9178376 1.098937 -7.231448 0.29250574 -1.0355568 -3.6729257 0.003346324 -3.167235 -2.6347852 2.8974164 -0.7044439 5.193261 -2.3618546 -4.908886 -0.2259064 -3.4700234 -1.025743 2.0732298 3.197065 3.4200807 -1.7226413 8.039406 0.46004054 3.6009471 -1.7457886 -2.2101758 -1.6038067 -1.3964735 -5.731973 1.0704594 1.4208908 -0.048359036 0.7620765 1.3247526 3.5612445 -0.7183566 3.6844401 0.09359239 3.1918836 -2.7999203 1.23799 -0.94446623 -0.76406294 -2.3969648 -0.27722037 -4.7056746 1.9582047 4.8062563 1.0742626 2.0768542 0.22599025 -1.3700521 2.2406073 -2.052716 -0.4704237 0.4751564 -3.1320848 2.7704325 0.3684996 1.1644673 -4.0363317 2.5121274 0.7608246 2.7601273 -2.2681324 0.033242553 -0.64597183 3.200134 0.66904813 -0.46121353 2.1298847 1.8055576 6.082527 -1.3792466 -1.1612506 2.3490796 3.2262495 -0.425333 -0.88381106 1.2665138 2.8553805 0.39524543 2.7889454 2.6334243 1.7134466 0.8437755 -0.30136266 -0.07014781 -6.251625 2.0614784 0.27326146 -3.0743492 2.222773 5.9828563 -3.881495 0.67112 -5.852312 -1.2506548 2.3285153 4.1175957 0.1787641 2.9435372 1.5101658 3.241719 5.414918 -0.18623313 -2.4072354 0.06457855 0.79264814 -11.271014 5.8576016 6.4895034 0.79634976 4.7804637 4.846155 -3.7335224 -2.7523115 2.0823717 2.8795311 2.4072459 1.772367 1.2814211 7.54668 1.45037 -3.8417158 2.2307146 -0.0010129511 1.5287102 6.349628 -6.747582 -0.74632996 4.741813 -3.9933763 0.9418819 1.8902717 -0.12868346 -6.531956 1.4166728 -3.0006824 2.7228441 1.6919075 4.692163 8.378028 -1.1244075 -4.578063 3.7869172 -3.2732658 -4.057663 4.7051916 -1.0520551 2.214685 6.209506 -1.7603371 4.2947454 5.1880155 6.925402 0.24343503 3.1490755 -0.19145739 0.3827415 9.370468 2.7522395 -5.73076 -5.823838 1.60237 1.0994099 -3.4864802 -3.4968717 4.148825 1.5738094 -4.6822767 2.4228094 -0.0609254 3.1826794 4.4051538 7.1951036 -0.34100097 -1.1690915 0.7897117 -0.9494946 0.37732196 4.219529 2.1592085 1.4174954 -2.8666463 -1.005326 0.4925716 0.4829102 1.8452991 -1.0152242 0.46214935 -0.13606629 1.2345569 1.7749009 -2.8961031 -0.38245794 1.260158 -3.540114 -0.606704 1.4576895 -2.0931656 0.71214676 4.2643833 -0.89683825 -0.86773485 3.737572 -3.289381 1.0814275 -7.0984797 -0.84446484 -2.7006884 0.33188072 -0.42953712 1.3489172 3.41327 2.0038762 -2.0521762 -4.171602 2.2734787 1.561874 5.009026 -0.5788379 -3.7644775 -0.40889782 -0.8466252 0.6663741 2.2384486 -1.1749699 1.2880745 0.15856573 0.7483572 0.6278792 -1.1334493 2.1175928 1.02613 2.941957 0.61645657 0.18740542 0.50765723 -1.1824867 2.642339 -1.6415317 -2.2464871 -3.4378924 2.6858895 -3.1338596 -1.6001211 -3.768683 5.1997647 1.1172248 0.54443127 -3.1448414 3.0029292 -0.78665924 -2.6956856 -1.3140223 3.4179137 2.8071175 2.1422024 3.608155 -1.3669003 -1.2584857 2.2609463 -2.8575304 -1.9424654 -0.77948624 -1.6515425 0.3282228 3.118942 1.9933771 3.03469 -1.509948 2.043119 1.3793589 5.3450656 3.0250435 3.810341 -1.6803036 3.469471 -5.0463505 -0.69257927 2.967903 2.4263916 2.8309114	Caproylcholine is an acylcholine with an acyl group that is hexanoyl. It has a role as a metabolite. It derives from a hexanoic acid.
47965	-2.1252677 4.3008814 -5.5860457 -3.343873 -0.5120511 -8.8999405 -4.8053393 1.5507716 -3.4745812 2.7623804 3.7817748 -7.328416 1.3661486 5.210489 0.28755558 -2.1666179 1.9399326 -0.0562583 -7.7620964 6.473978 -3.5174258 -6.7668595 -3.5529363 -6.1705866 -0.28394154 -0.0070287446 1.5970801 4.5090785 -2.9529376 -6.845662 0.042995617 -2.3752053 2.7227259 7.097811 2.6062722 5.0098004 -0.44117966 -0.021636348 -1.8129652 3.5420575 -4.079179 4.313829 4.6323266 0.19073929 -4.895729 -1.2113391 6.7166553 -2.3683853 -2.7003047 1.8469812 7.85719 1.2616377 2.0555243 2.2988367 -0.1774961 -0.010048509 -0.66876376 -2.0356357 -1.3171135 -1.8935498 -0.23285756 -3.8975575 0.59253484 4.197418 -5.66911 3.7807648 2.025198 3.0746875 -4.4047213 2.5308313 2.156573 4.91102 -5.558581 -3.4707243 -3.6832485 -4.2812743 -7.954992 3.992861 6.505886 7.95529 -1.5876564 -5.880549 0.2637667 4.196382 0.6701516 -0.932102 3.1628335 1.9578044 10.434884 -3.7111683 -5.2733383 -3.9889824 -1.57849 6.5573745 -4.136456 4.430384 2.531524 -0.6151342 -7.083663 1.0007844 3.012982 -6.937798 -8.11733 -2.7932956 5.8396435 -2.4173992 -2.3519366 -3.22866 -2.5873308 4.001106 -2.626454 -3.491938 -7.085745 -3.3213785 6.5225487 -4.1592746 5.6363416 1.6313181 1.6211007 6.203433 0.7210862 -3.3280165 -5.8296485 -1.5214629 7.021679 -6.731364 9.914459 6.2450657 0.040285584 3.4521236 6.036676 4.0193973 -10.124772 5.02172 10.08033 0.02410622 -0.17301878 -1.9352869 7.366024 5.10394 -1.6453848 -1.1327336 -0.13303453 3.0916495 12.802758 -6.753567 -3.3506203 7.758248 -6.297871 -0.21456638 6.4704995 -3.832004 -9.438769 2.045994 0.09430255 -2.2800407 7.438655 2.6359363 2.1375997 -8.692915 -4.6827836 -0.753438 -8.84935 -2.0050917 2.027421 -6.6044593 15.496527 4.8276815 -3.5818968 -4.7508616 -2.0758934 -0.0063605458 10.231487 1.1431592 0.9967462 -3.7934794 8.010485 6.8095374 -5.237674 1.0444812 4.9438496 -0.84780335 -6.471925 -3.1832852 2.745278 -2.074079 -4.232026 2.5516746 0.1783316 0.36770377 11.0430565 0.025785916 3.6473527 -2.7736406 -5.3927245 -0.20437163 3.6085265 0.16647395 -0.27917033 -1.7425056 -1.5295796 -10.055506 1.6658791 5.0534525 0.7428365 0.5945436 4.0990553 -3.939078 6.3554425 2.882758 5.058516 2.4923723 2.4341834 4.4393163 3.7075074 4.2087793 -4.7778726 1.5643353 0.5781048 -2.693396 3.7071834 -4.6196413 -6.194899 -1.2936784 -10.544888 -1.9746085 3.072406 -1.4538164 -5.2741127 -0.10220157 2.9494824 7.556419 -1.1511792 -3.1769161 -0.68601125 1.3900317 -1.3731337 -0.53603107 0.510532 -2.2257857 0.91813403 -4.595449 -3.418497 -0.99202985 0.55456614 -4.161969 2.6909134 0.3411095 -3.9817114 0.7091651 6.094862 7.7859592 -1.8092327 0.33850393 -4.601794 3.2839 5.26637 -3.8183944 1.8103018 -4.866197 -1.9783127 -5.39537 -6.197862 0.4358907 -4.673563 -1.8419977 2.012972 4.9883027 3.7796996 2.4294677 0.029224023 -0.08231697 1.2597475 7.927381 7.158992 -3.9976296 1.0119159 1.9104327 -2.783186 -1.933325 -6.4801917 -4.264287 -2.144136 5.164524 4.4921527 -3.5005703 2.196437 3.2247868 3.2476587 -0.55751026 5.170043 -2.8483255 6.829878 -1.9084278 0.2612979 -10.441175 2.03951 1.8311305 2.7118251 4.4134464	Cefadroxil is a cephalosporin bearing methyl and (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefadroxil(1-).
86289831	-0.0635494 2.9851072 -0.48051068 -4.060234 -0.4011135 -4.515893 -0.55390507 2.856774 -2.5274377 1.3960589 1.4299209 -6.5026197 -0.956615 -0.5877464 -0.91012573 -1.5357323 -0.99625015 0.42312625 -6.242365 1.7260137 -4.3701663 -4.276334 -0.55356896 -6.8236527 -2.0849566 2.4769847 1.3618984 4.9136825 -2.947472 -3.7280767 0.49928504 -2.6746907 -1.4180802 4.369398 3.9035957 4.416252 -2.4470017 6.2172184 -2.28448 4.29853 -2.2548163 -2.4510055 -0.9183111 -1.0698996 -5.9477763 0.08038388 -0.89174867 1.9989389 -0.16630414 5.257507 3.4890072 2.3092754 2.517792 2.6537316 2.4015071 -2.1865737 2.3404603 0.7093042 0.54357916 -2.7369516 -0.38888156 -7.045164 3.344704 6.7145486 1.0663923 0.42167658 2.0797396 -0.2745266 0.6655795 -0.24704811 0.93125093 1.8765044 -3.5788753 2.816301 -2.1356404 -0.15204376 -1.4322908 3.1963449 1.3883944 2.5448613 -4.63958 -1.4484711 0.19602346 3.521977 2.1400533 -3.38891 2.075159 2.310423 6.9906363 -1.7178808 -0.34078225 1.4823713 1.487072 0.09802225 0.4974184 1.5285828 -0.60350025 -0.41020262 0.32286835 2.443415 3.0803442 1.2514021 -3.6757078 -2.9741912 -2.4156246 1.3330622 -2.5460026 2.6976888 0.05880209 4.007003 -3.147485 -0.06502789 -4.8797894 -0.66751677 0.62891877 -1.5405701 -0.7344694 3.424315 2.3156304 4.7440424 3.9244828 2.6321282 -4.2057266 -0.32027367 0.29648533 -5.0185747 4.4977837 6.65045 -2.585112 1.2712523 6.282763 -1.8875325 -3.5349019 1.7906151 3.6196113 -2.4952908 0.046251997 1.6946754 9.030777 -1.1299014 -4.163816 -0.32575357 -0.8303679 3.8176653 6.085728 -8.381069 -1.9867061 4.1000075 -3.4467642 1.3298074 1.0794331 -1.339739 -5.8040767 2.7339442 -1.1136388 1.3283733 4.49631 5.549156 6.441696 -0.5546094 -5.3110814 1.2359623 -1.7082204 -4.4346004 2.4586537 -0.8003135 5.5389585 3.1551483 -1.983897 2.8202624 0.5618713 5.3577538 0.6604721 0.22547877 -1.8473967 -0.49927795 7.485572 4.3754697 -6.093134 -7.802976 1.2454364 -0.7810308 -4.26981 1.2899578 4.147755 2.75964 -2.5133474 1.1462375 3.7370389 5.237223 2.9978206 6.978525 -1.2255974 -1.0729312 -0.20942411 1.1247346 2.0528429 3.1404629 2.2194011 -0.06720937 -3.2231739 0.273697 1.823041 2.8817346 1.1639117 -3.5548356 0.887008 -0.32960546 1.879615 1.3918053 0.67207766 0.0057826936 0.9372115 -3.3158631 0.14457983 -0.35267705 -3.9557135 -0.84780884 4.507778 -2.3965065 -1.7914957 3.0783641 -1.6481775 3.4985237 -9.4963665 0.517779 -2.8553498 2.8235593 -3.68399 4.179133 0.86566526 1.938837 -2.8433218 -2.819412 2.3443348 -0.98523283 5.0701857 0.2440578 -3.0306842 -1.0871177 -0.8352448 -0.19328693 1.4961383 -1.254484 4.3060584 0.5865369 -0.9796176 -1.413705 -3.283075 1.7294303 4.5839434 0.78906506 -1.1048545 2.7543275 -0.73110723 -1.7479944 4.576163 -3.0516484 -2.2505841 -0.072592854 1.1514086 -3.7033038 0.07489973 -1.5051528 2.1159506 1.7691923 2.2191067 -2.8964565 4.0101595 -2.5570538 -1.1063447 -1.7084712 -0.32034808 1.4684078 3.727338 4.548946 -1.7926508 -2.2250392 1.6127257 -2.409883 -4.1354933 0.4345619 0.2698278 0.06577985 5.00884 0.49534315 -0.53429484 0.40223175 3.662276 1.1695417 4.4940505 0.42759913 4.5389404 -3.2168906 -0.6281439 -7.0828075 1.2019887 -0.00022452325 2.970535 3.343627	(3R,10R)-3,10-dihydroxyundecanoic acid is an (omega-1)-hydroxy fatty acid that is (10R)-10-hydroxyundecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a medium-chain fatty acid and a dihydroxy monocarboxylic acid. It derives from a (10R)-10-hydroxyundecanoic acid.
91851901	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.2101192 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 -3.1664486 4.099534 11.65404 20.687265 1.236709 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.0249066 -2.0362947 1.4981016 -4.4986415 -0.0047173053 -1.0769062 9.9746685 -1.8856939 27.35718 9.783368 -4.093353 13.600583 3.2138393 20.03891 -0.41594744 -4.75175 13.490627 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.181104 -14.957154 4.747697 -0.7903867 -8.881934 -22.732826 13.487685 -0.31028917 2.82367 -13.293353 -9.887863 -8.037347 4.2487574 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.31229553 6.4427857 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.95787597 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370844 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028873 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257681 0.5457123 7.1940475 -17.730225 22.747011 26.900911 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.936076 28.84797 -11.631448 -9.880374 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.094295 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818712 7.862955 -3.9436045 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779518 1.0429624 1.383408 -4.3403482 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.772223 3.7284 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477743 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065607 0.8984368 -0.24386132 10.032387 2.6191208 -3.2796795 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291817 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.5175903 0.6351233 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096896 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residu joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-GalpNAc-(1->3)-beta-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
51520704	0.5768172 4.047948 -2.8746214 -1.9284873 -1.773303 -4.49321 -4.9991717 2.912328 -1.4251932 3.867973 3.2815464 -3.9976604 0.31273472 8.062004 2.8910136 -1.4521116 5.2433887 0.07017585 -6.965326 2.6279216 -3.2471209 -4.42204 -2.9644969 -3.6834633 -0.9855893 -0.72543985 -0.32413578 8.1937 -1.0385246 -2.0364292 0.19801341 -1.610449 3.010543 2.3432388 2.2803063 1.5449373 1.2536825 2.0254302 -1.0325836 -1.6401497 -0.552864 2.464133 2.9514458 -3.027792 1.3191166 -3.1288118 5.1307087 -3.4120753 -0.097924575 3.51793 4.9188085 -1.4369726 3.9244537 3.0651157 0.20930213 1.4364724 -3.9332232 -2.5808804 -2.0417328 0.37129757 -0.013513915 -1.1466215 -2.5667915 2.978212 -1.1229926 1.1238208 1.2033817 1.384902 1.7150509 1.1044716 1.4253645 0.3561814 -0.7508285 0.37395623 -0.06399664 -2.224664 -5.6566787 7.218037 5.5672874 3.6146166 -1.2611477 -2.7093291 1.793444 0.46121064 0.8876863 -2.0052662 0.51175034 -2.6091256 6.805678 -2.6146734 -0.5178054 -2.861817 -0.8130187 1.2429955 -0.5886801 0.64275324 0.65059453 -0.35044998 -2.5059078 -1.1591383 -0.6934916 -5.7446957 -5.7593365 -2.268419 3.1131766 2.3430142 -1.3624799 -3.2360494 1.9923701 0.72849 -3.0451686 -1.1982058 -2.0938473 0.41949302 5.2128925 -4.2032027 0.56489587 -0.84074587 3.7202373 5.724029 2.1238494 0.40462407 -2.3409123 -2.4911861 5.507452 -6.3352113 4.094802 4.4217887 -2.4938297 3.0485296 2.885856 1.4941399 -7.2038903 2.8714192 8.066516 2.966655 -0.9552933 -1.4709693 2.4085188 5.9244986 -1.9441675 -1.8289434 -0.4937707 5.6099496 6.069275 -5.1145287 -0.067950755 1.6819744 -6.579169 0.21410748 3.0842323 -2.132691 -8.90331 2.6851246 -0.04809047 -1.479485 3.3824632 1.5859079 0.6622084 -5.387232 -2.6196585 0.8648772 -1.4854836 -4.813725 2.4323928 -1.5944133 6.3137236 3.99988 -3.2967505 -2.8555243 -0.73234177 1.8589818 3.929472 -0.6199967 0.3732155 -1.6158793 3.4754477 1.5636133 -1.6328135 2.5613663 4.168689 -0.26420736 -5.1250677 -1.5199119 2.9038904 -0.058607116 -5.2457805 1.2722049 1.081955 0.6013555 3.97107 -0.14579204 0.3695714 0.044802006 -3.79608 -1.1320571 4.0559955 -0.6987724 -0.68768287 0.6251136 0.35771984 -6.332957 1.738948 3.9305418 0.04083985 0.4895449 0.33078322 -2.2661757 4.011275 2.1450932 -1.0489181 3.7618682 0.43344992 -1.7510444 2.456667 2.3910816 0.02386102 0.80900604 -0.903942 -1.6825775 2.0921633 -4.030024 -4.9364843 -1.3001106 -5.012845 -0.061073914 3.1755404 -0.9697795 0.8588874 -1.3359296 2.8227847 4.511942 4.3589277 -2.0225663 -0.95580554 0.17938569 -0.9970103 1.3817276 -0.6139887 -3.6465533 0.9644227 -4.762296 -4.639423 -0.9964183 -0.4079466 -1.042214 2.455882 0.9480805 -3.4395463 0.17247601 2.0196352 5.049778 2.9246335 0.6158668 -2.1505177 0.37622917 4.0969644 -4.012196 0.06431627 -4.522442 -1.4050721 -2.2602348 -3.191584 1.6993755 -6.8320875 0.2815805 -1.2911098 0.07923558 1.5006069 3.4835503 0.79958105 -2.1243942 0.18639146 6.261367 6.633183 -3.2551486 2.1647425 4.0029306 0.3099949 -0.64563805 -9.846506 -3.4500828 -3.8748283 5.8619914 2.0413873 -4.596078 -0.6195693 -1.330251 6.699711 1.9551933 1.6540966 -0.04955139 7.0367603 -1.2096462 0.23797071 -4.956197 2.0643184 -1.6910536 1.0618201 3.7765236	(+)-angenomalin is a furanocoumarin that is 8,9-dihydro-2H-furo[2,3-h][1]benzopyran-2-one carrying a prop-1-en-2-yl substituent at position 8. It has a role as a plant metabolite. It is a furanocoumarin and an olefinic compound.
68848	-0.66863227 3.508225 -4.5502543 -0.6952574 0.25831902 -6.5070086 -5.7441936 3.9192913 -1.2418803 3.6240745 5.3557644 -6.5164437 -2.0288432 10.038391 4.9249554 -1.9097004 5.9665985 -0.6150408 -9.2696495 7.9811125 -6.7391477 -2.119147 -4.732673 -4.7394443 -1.5313586 0.01145874 -0.052581407 8.145707 -1.8811483 -6.708193 1.5088879 0.03757199 1.7482531 7.518745 5.255868 0.43509182 1.3287694 4.1153607 -2.176466 -3.1460123 -2.2147105 3.1648731 4.266748 -1.035647 -1.8148966 -1.5736254 6.8731184 -5.236091 1.5001405 3.400252 4.2098694 -4.555883 5.2052526 0.84218675 -1.0657127 1.3822703 -3.3192863 -1.4436009 -6.346907 -2.6618223 0.832813 0.63331515 -0.5968229 6.150099 -5.406406 0.29738694 -1.6813655 2.4296684 -0.89091724 -0.027936384 -1.5979853 1.382473 -3.642085 0.028535023 -0.7720933 -3.6619043 -6.578223 7.4312487 8.518984 8.116241 -0.6025536 -1.8441641 -1.1837815 6.3680887 -0.12092826 -3.7658417 2.799571 -2.957265 9.4493265 -5.1510262 -0.9213398 -2.5414925 -2.3340747 1.6200415 -2.3820443 3.9410033 -0.67969066 -0.9368399 -2.2871928 -0.27049053 -2.274712 -5.767251 -6.9081697 1.9895473 5.9166703 2.229311 -0.98313725 -6.389184 -3.8672812 4.8553605 -5.728074 -0.8149424 -0.85344106 -4.6726594 8.98316 -6.678033 3.1427453 5.6101203 3.348083 7.360342 2.9216318 0.52068627 -3.5265114 0.15554994 8.552575 -8.402289 10.644492 4.796033 -2.0551474 5.344102 5.782067 1.2458552 -10.565617 7.257356 8.734453 2.2415533 3.4155092 -3.154203 3.0446086 7.592539 -3.8529139 -0.32100132 1.0056603 2.1373093 8.34105 -1.9136423 -4.190655 5.825498 -6.111957 1.5756181 6.6138406 -4.482952 -8.597058 0.91027045 -1.6767366 -3.2049582 4.11401 0.29549363 3.9595604 -6.0375576 -6.5464425 -0.8419417 -10.878894 -0.10689369 -0.45033085 -6.5852327 11.352008 6.6957674 -5.7455235 -3.0976367 0.5130071 0.8484954 8.024782 2.0069175 1.4965943 -3.0094175 2.561409 7.1967483 -5.4065833 1.8179398 5.1410956 2.2756672 -3.949096 -0.55837995 4.9191427 -2.9632735 -3.3968604 3.092847 -2.3820372 2.531783 8.487789 -0.544483 1.3774952 -0.20227024 -1.4288576 -0.6430694 1.7458311 -1.4163845 0.6997183 4.221673 7.0021343 -7.5092688 3.2647228 1.467359 3.117559 4.0116425 1.9406335 -1.049246 2.7473357 4.6975923 -0.67800957 3.875547 0.54624975 2.9472165 3.6880229 4.9288697 0.67889595 0.7866166 -5.6890883 -2.5369077 2.313448 -9.636675 -4.898823 -3.213667 -4.401944 -3.8874364 1.2320235 -2.8670595 0.16159421 -0.16008346 2.4043198 5.749387 1.2705852 1.1044952 -0.6224906 2.8383574 -1.427851 1.507838 -2.3793228 -1.2083843 -0.9342687 -8.06085 -5.6266437 0.41165966 -3.4539928 -0.66862476 4.6005044 1.2139069 -5.141509 -1.6793195 3.0312295 5.7512927 5.2875743 1.3270295 -3.9621022 1.5077248 4.815705 -7.423724 1.0708739 -3.9673057 -1.0931507 -0.7700569 -5.373227 1.0555681 -7.906988 -2.484231 -1.1058588 1.200887 3.693636 6.8227158 1.6108499 -5.248292 -0.037639566 10.151102 10.797198 -6.387271 1.3473387 1.5408673 -2.131158 -5.0788827 -10.358784 -4.752249 -4.9914746 6.2812977 3.7679002 -7.130149 1.9957441 -0.66705954 6.1471186 2.334099 3.1653705 -4.1512475 11.203199 -3.4109497 -0.8264528 -8.41177 0.9271031 1.5727248 3.8406825 3.5992556	Mesulergine is a member of the class of ergot alkaloids that is known to act on serotonin and dopamine receptors. It has a role as an antiparkinson drug, a dopamine agonist and a serotonergic antagonist. It is an ergot alkaloid and a member of sulfamides. It derives from a hydride of an ergoline.
166589	4.1860433 6.2297587 -4.0265193 -1.3244333 1.5787635 0.03299065 -4.739348 0.7538236 -3.454039 3.6771083 3.426669 -4.701761 -0.17673758 5.007761 0.29661334 -1.493545 3.5479057 0.08904284 -5.55537 3.5656781 -3.271632 -1.9288738 -2.918561 -2.091238 -3.1083512 2.0722592 -0.69173855 4.336058 -0.90549546 -3.1149213 1.6530725 1.4102879 1.676751 6.0306897 4.471189 0.51987356 -0.7691269 2.8059375 -0.41822752 -0.3750823 -2.760957 0.29557684 0.67674685 0.045037985 -1.6156087 -0.08723821 4.5698824 -4.448865 -0.6119145 1.1808518 1.7257116 -0.23692963 2.129735 1.2306163 0.32379377 2.4458358 1.6774787 0.10874444 -3.2478993 -3.0486858 1.700608 -2.567083 2.4429517 4.4081554 -1.1408083 -0.32420954 -0.019203097 3.3627687 -2.034588 0.6095587 -0.051004708 1.4749308 -4.8153257 -2.3624887 0.9683572 -1.5709794 -1.789424 4.8799605 5.692787 3.3367796 -2.4932182 -2.8954027 -1.8013518 5.013629 0.50166106 -1.7251828 0.90337366 -0.25619408 8.247788 -3.601191 -1.2413156 -2.3462696 -2.5975423 1.4479473 -2.10859 3.1145406 -0.47933 -1.6417942 0.87120473 1.5890529 2.2608225 -5.176004 -4.8038745 0.0012031198 2.6257193 0.5288178 -0.19626807 -0.930543 -1.5736765 3.8022811 -4.111804 0.064093255 -1.5182734 -1.7192189 5.3607125 -3.439901 1.3193796 1.0821033 1.3812376 4.889082 2.9738903 -1.6505933 -3.4975724 -0.29462668 4.227712 -3.8063066 7.9681296 2.3859756 -1.6184437 6.3646364 3.652775 0.27059883 -6.0294085 3.3478456 6.885943 -0.5656837 1.6849298 0.6084954 3.273651 4.070858 -2.8080742 -1.0953611 -0.031707793 2.9704776 1.2426257 -1.6953597 -3.965274 5.577377 -5.5666785 1.9327744 2.0044172 -0.80794656 -3.3711035 1.4067992 -2.69442 -1.9138185 5.4061303 1.8059734 1.6028792 -4.513354 -2.0063744 -1.2965975 -7.757934 -2.0543983 0.5890237 -4.3522053 5.5303106 3.4374578 0.41305414 -1.7825184 -1.6248574 -0.2843498 3.8903432 0.49291193 0.60250795 -0.6611251 1.0646402 3.1923378 -2.404535 -0.16874035 2.127958 -0.26734218 -0.97776 -2.2639 5.1301622 0.09948085 0.26796964 1.0277925 1.1172869 0.41885588 5.8050823 2.164087 1.3030287 -0.6005141 -2.512419 -0.26346233 0.7929331 -0.99972665 0.4153909 -0.5460787 3.3518717 -4.8472395 3.0623703 3.1704767 1.3419868 2.3485074 0.4802538 -0.473413 2.3402493 3.116573 -1.1847893 4.2018447 3.1674938 1.925798 3.3279083 3.867848 0.123207346 -0.15838996 -2.6138198 -0.14818045 2.5402508 -6.6526623 -2.1038427 -0.44184083 -4.130863 -2.3576248 1.4064052 -4.335558 0.45516196 -1.4624583 -0.35786796 1.3274068 0.7174476 -1.885103 0.79615927 4.21788 0.9636012 1.2725387 2.693163 -0.5964279 0.6487174 -5.466038 -2.2466989 1.2977669 -1.6495696 -0.6492421 3.1931133 1.2426761 0.062188435 0.67493486 2.4041991 2.4367616 2.7015736 2.5870001 -1.8781043 1.3827462 4.07887 -3.4644063 1.36839 -3.4796977 -0.9923845 -0.93043226 -4.2608886 1.5324582 -1.7791312 -1.0514579 0.14045444 0.902423 3.317517 3.7386053 -0.78370965 1.150103 1.6588539 2.609637 5.072729 -4.7158103 1.0283084 -1.0137107 -1.323895 -1.6788638 -3.9969852 -3.8493917 -0.9592487 2.4825487 2.621912 -3.5474124 0.6435825 -0.28410715 0.93506944 -1.4452462 2.3099422 -3.04939 4.8421197 -1.4338317 -0.4423983 -7.1188216 0.23212737 1.4356731 -0.59982526 0.58294046	Pramipexole hydrochloride is a hydrate that is the monohydrate of the dihydrochloride salt of pramiprexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a member of pramipexole hydrochloride anhydrous and a pramipexole(2+).
129626641	6.9087396 12.427994 4.720143 -10.974758 -4.3349414 -12.723649 -9.3143215 3.4769819 -15.235615 11.245448 19.883936 -9.249517 7.430077 1.269357 1.7903084 -9.17281 4.5858145 6.068988 -17.788013 6.8603005 -7.5880933 -7.2686615 -5.1271253 -13.563976 -8.159367 8.568272 9.800897 15.069534 -6.448327 -12.157825 -3.1632702 -10.376847 -5.713171 9.271004 18.319193 10.629099 1.0647072 9.832613 1.9345615 11.132073 0.117146194 -11.80696 -0.63400877 1.0885335 -11.859604 6.8082943 1.0008432 1.2499603 -7.1279583 3.8107545 14.99247 7.710447 8.525443 9.49943 3.5405717 -5.2365394 1.0926178 1.2976251 -0.0060982704 -6.519419 1.1349455 -10.1946745 -0.036497273 12.564418 -0.06407675 2.570814 6.007983 -0.28128326 5.70069 -12.279032 9.405354 2.3821511 -8.723795 -1.5214946 -5.5952706 4.159481 -8.610479 6.5241203 3.0244179 6.884746 -6.917504 -1.5581245 1.4374186 14.535151 4.368872 -3.7704966 -4.2800026 1.8446624 9.667747 -4.9527583 2.5631874 4.154478 7.806735 -0.12761988 -5.4154563 2.708687 -1.4539905 0.44876972 -3.4203277 3.078732 7.421403 1.3209561 -8.011302 -4.3983126 -7.9969788 4.0901456 -3.7350628 1.4022964 4.059215 8.587056 -7.3548617 -4.273292 -16.28196 -6.147096 -0.18525602 1.2915144 -9.039696 9.077721 8.290728 12.162787 17.595295 -2.9051545 3.7262764 1.3891437 10.925189 -22.448153 14.968869 17.40003 -6.112186 10.57073 13.9655695 -6.084058 -7.4689364 4.7555804 10.695149 -7.573875 2.1994545 -1.9792966 18.969759 4.7410994 -1.3397064 -1.2287124 7.7153015 10.908399 13.772292 -19.476654 -2.8542676 12.05057 -8.599378 -2.550716 -2.4170365 -1.5535284 -14.357969 2.9071453 1.5307473 -2.3744729 0.2948951 11.227536 16.076862 -4.1424255 -16.302835 10.614767 0.12682262 -8.967842 11.552488 -4.7821984 6.0254655 12.617706 -5.84433 7.2581778 -4.61684 11.480911 -0.1477749 3.3392363 -0.97454464 2.7782257 18.305904 6.0438356 -6.575016 -9.933201 6.86246 3.215333 -9.369095 0.74335986 8.500575 2.9233081 -8.808834 -1.7916635 5.41567 9.849934 7.4976163 16.565882 2.079469 -6.346276 0.5335262 8.991833 9.631326 4.1568995 8.390969 1.074376 -0.17301807 2.4056027 2.8466866 1.1456404 3.0748847 -5.5847497 3.2662663 -6.502181 7.9100285 -2.4659233 -1.7146487 4.2859807 8.90756 -8.014412 7.696361 -3.3630872 -1.8296596 -9.487148 7.1380525 -2.677916 -1.8129605 13.7137575 -6.9537516 5.0134997 -19.98863 5.564906 -9.015423 -1.4601662 -8.657488 8.552879 4.591191 4.801818 -2.6682453 -7.3221674 8.128113 -2.4796562 9.767561 -6.7936835 -8.090744 -9.535694 -0.28037554 -1.3715394 0.39576232 -7.4555864 1.5787232 4.6042285 -5.3951807 1.4209385 -8.759841 14.019534 14.387842 5.570736 0.18105882 4.852095 2.609387 -6.8836384 15.168465 -3.338447 -8.814797 -7.713438 9.019137 -9.519293 -4.56882 -5.5965056 2.0488384 6.0341377 14.157273 -0.5045103 15.550388 -4.0634866 -6.6849923 -1.0635935 3.5149033 6.180203 3.5179532 12.007838 1.7762204 4.8675447 4.605805 -6.642758 -10.630823 9.684539 -6.7774973 3.8422081 12.596106 9.668518 0.34134567 -2.318265 10.974716 7.270394 13.8466625 4.211769 6.302401 -4.3431664 2.1584468 -3.391387 -0.3669393 4.5563245 6.8011994 2.6353862	(13R)-glycinylcystein-S-yl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-) is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
9543195	7.8501773 22.551544 2.683759 -5.015588 6.3351326 -25.087994 -6.329044 14.664723 6.4318 15.452186 13.703032 -12.710133 -0.68645585 11.813834 8.329669 -6.597935 9.384008 -1.2345984 -30.845232 16.963312 -20.550182 -18.90463 -21.756115 -15.495313 -16.382738 6.5888424 4.6101947 17.586004 -6.8705025 -14.288664 -0.1122193 0.7546209 4.5949717 16.387205 19.018185 6.2941585 5.6678543 17.189093 -0.58735716 2.3102279 -13.55351 4.4024305 -0.25408643 -6.6630735 -16.268194 -1.2157413 8.908378 -1.8552933 -4.037618 8.983375 21.925442 -3.2071319 12.238893 8.792538 17.54539 -2.9302974 2.1490471 -0.75890136 -8.897951 -12.299487 6.616986 -11.448684 9.649301 16.12874 -6.869714 -1.3001481 4.290602 3.7745306 3.318704 5.2098675 0.1446222 9.743687 -20.81488 7.148161 0.58078676 1.4985397 -17.310875 9.297884 6.485094 7.2800198 -7.2761645 -9.956359 0.6112742 9.19354 2.3648589 -4.9231963 12.446013 4.344293 16.920782 -10.955918 -3.9794118 -3.0741284 6.0241356 5.708585 -7.130747 0.061092325 13.163186 -3.504675 1.7905011 0.9810099 8.862518 6.358493 -13.025801 -1.2868011 3.5987136 -4.0535684 0.88872427 -2.539986 5.1945987 20.928257 -17.085945 -5.430801 -10.5060425 -1.6270566 15.873348 -4.2458425 -1.2245625 0.9301206 13.829171 12.947253 15.382541 -2.4202476 -25.415485 -0.6441397 12.674429 -20.793457 30.100649 13.469198 -4.3947735 21.24704 12.972029 4.4535375 -19.450642 19.090248 28.9114 1.9712543 7.618746 0.7683307 25.297485 18.562157 0.1282841 -5.820997 5.1805058 16.86615 26.412397 -21.271984 -6.2186556 24.946375 -23.625927 5.1276298 16.712492 -1.3879501 -24.048521 3.4469166 -7.6440163 4.970715 20.751724 19.913532 21.564512 -13.292214 -13.14037 -0.09647274 -23.088669 -8.988974 7.4546337 -12.511883 30.823612 10.315048 -16.971144 -5.0025187 5.101917 9.402191 14.270262 -6.5387173 2.8340626 -6.218188 20.81622 9.397055 -0.041911956 -0.12328914 2.1157994 -2.0470188 -7.3897915 -3.496822 16.174456 -0.57000065 -3.5452242 -3.998881 1.097853 -2.9504874 17.316803 9.565056 4.05224 -4.912249 -6.648839 7.3690534 3.4378223 -5.4102707 -3.456828 -1.7986583 -5.8104277 -13.444959 12.671717 17.616112 2.488406 5.440033 4.004602 -4.9867015 13.353343 15.616003 5.7631416 5.936296 -0.25620425 5.5323133 1.6700397 13.110323 -6.318635 8.396767 10.940966 -3.6968815 -0.9646661 -11.857298 -7.8332195 6.3405204 -14.47572 -12.666123 -5.1902566 1.6900252 2.7361429 -3.5762444 -0.3063179 13.54525 -4.8534484 -6.6312413 -0.14397435 3.3179774 15.644682 -3.5868006 -1.7455308 -6.629958 5.591467 -1.573607 -3.4932227 -4.60885 9.407251 -4.3647966 1.2754502 -8.161891 -4.2369943 -4.219217 14.259804 9.9900875 6.442779 1.0156646 -2.255464 10.257087 5.717606 -21.708933 -3.5054948 -3.02496 -6.595564 -8.623182 -7.861861 -2.2830691 2.583393 -6.011528 8.846337 3.3719602 7.784244 -5.11478 1.25231 7.7698903 11.472267 -1.0342319 22.558012 1.2157929 -2.027753 -12.051564 -2.138723 2.3801112 1.3329179 -7.0738125 -7.7621913 2.0145457 11.806974 -13.239499 -1.3829718 -5.392847 7.5188713 -6.0868587 12.576559 -5.0028267 16.378494 -4.99277 1.2433314 -18.889782 -1.2651385 6.555057 5.001396 7.6918073	Cyclohexa-1,4-diene-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-1,4-diene-1-carboxylic acid. It derives from a coenzyme A.
16061345	6.3645597 7.952821 -2.8618383 -4.181676 -7.8680787 -8.337435 -6.494263 -2.055186 -0.18604705 6.824592 9.111652 -10.789112 -2.5285022 13.384098 0.13710089 0.9709021 8.1798315 -3.6433516 -12.781289 7.650254 -12.108254 -9.162009 -8.977434 -2.9207485 -11.781312 3.2830229 1.2763208 19.067398 -1.0914676 -8.330687 3.9642863 0.09790024 -3.6545048 8.840229 15.24755 1.2709835 -2.2806988 3.6129506 -8.279869 1.8276248 -5.86841 1.0676502 8.772802 -2.588386 -3.04105 -3.3558617 5.0830693 -1.076099 -2.0516386 7.226931 8.261728 -2.909707 4.2799907 -0.6258412 2.4303322 7.7425585 4.2681923 7.479431 -2.445921 -1.6639853 4.305747 -10.905596 0.43982342 13.907849 -4.433979 -2.511652 5.7345514 6.589859 1.5080062 -4.472702 -5.827534 6.639859 -7.282795 -2.858744 3.4155924 -6.3884487 -4.4737935 10.862396 5.380656 8.071974 -4.5959196 -1.3855591 -1.301983 10.473075 3.8097773 -11.280985 5.796634 -4.1345096 17.233282 -6.486383 3.2467332 -5.69497 -4.494912 2.4291515 -3.2187731 9.991853 -2.8426142 3.5495884 -5.732907 -0.21413918 2.4038897 -10.226402 -9.065807 0.050420523 6.868869 1.9509492 -11.125135 -4.7269354 -8.198921 7.9163556 -8.7606325 -2.070294 2.6335306 -0.36292773 7.561679 -6.205208 -1.262637 1.393658 6.683343 9.803081 3.141231 5.4835787 -5.5823655 -1.5005839 7.55417 -11.956087 12.906864 8.360586 -5.775406 7.4198084 6.806039 1.9860613 -12.36709 1.4952526 9.1017885 0.43957072 4.9159627 5.3405676 10.863829 6.1083097 -8.029011 -0.12914768 -0.80388486 6.6302495 0.53865093 -7.3414083 -6.0450425 5.6683164 -3.6899338 -0.821316 -5.5252304 -3.30384 -10.712894 5.2229877 6.8518877 -3.9773033 4.7629366 4.958307 6.3708525 -5.2867284 -6.7230597 2.1117702 -7.0209737 -7.2096925 -11.945423 -1.9378575 10.397007 1.4593599 -2.8542209 -2.29525 -3.7318249 7.3658705 1.0344663 1.1923643 -6.2078133 -3.8814652 1.2761418 11.698555 -5.114928 -2.6102412 -2.724657 6.484938 -8.03722 1.5451671 6.8611646 0.5211123 -0.8217249 0.9336124 5.1124654 6.4376554 7.3751764 9.301474 6.338995 -9.382334 4.4405622 1.3427432 6.9879713 1.4967312 2.8662972 3.1216474 5.1210933 4.140913 7.1616507 8.063998 6.506823 6.890221 2.9059098 -1.0622078 3.0672243 4.041735 3.3255239 -4.919969 -6.2789326 -3.2422004 0.019143105 5.5452847 1.7022735 -3.5877006 -0.9719049 0.9564962 4.0087724 -7.4856973 -3.520571 0.48538786 -1.3044482 -6.4422865 -4.8079386 1.507836 -4.134631 9.378421 -0.30386344 0.86304116 4.139779 -0.4986015 6.1077104 0.68081844 3.4324496 1.3753896 -0.8739574 -9.473995 -7.7230535 -1.071871 -1.8093268 1.3214558 -2.9112856 0.9647544 -2.5435374 4.5315413 -3.3486457 -5.251286 4.5820293 1.716622 -0.6529015 6.274371 -0.8074535 7.016599 6.2340984 -2.88094 0.6261864 5.224799 -4.957779 2.4248378 -6.432548 1.0071529 -5.7283387 -1.7905205 2.7828283 -2.7585206 7.480387 -1.8868558 -0.45170087 -5.1342874 -7.714395 5.6571093 11.383045 -0.64258 -0.24146414 -2.5111294 -2.5653782 -8.170181 -10.699732 -3.0367172 0.37676865 4.925824 4.844136 -7.517578 -15.059218 -0.88764334 12.372927 5.679084 3.7595599 -1.0224103 15.02053 -6.7925816 -6.178642 -14.704791 -2.4560032 -3.1199362 1.051315 5.3218174	3-dehydro-6-deoxoteasterone is 6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a teasterone.
6917929	-0.30551568 3.1980782 -2.7245555 0.58342606 -8.664594 -4.7031045 -1.0503573 0.1418233 6.869316 6.216468 4.1747713 -2.196651 -1.7248342 9.578331 2.0362272 -2.7328265 12.793449 -2.404773 -16.968618 4.2519226 -2.8830028 -13.602736 -7.4162946 0.8543577 -9.618034 -0.36259836 1.9718163 11.443044 -0.06801066 -5.957465 3.1440732 -3.7338703 2.9296534 9.887477 11.521566 0.5845142 1.5787506 3.8875098 -3.6986635 -1.7259189 -5.72312 5.369966 5.8077397 -5.8500156 -1.6298417 -7.011493 2.991806 -1.3765433 -1.3194671 6.879106 8.360471 -3.5956874 7.994461 0.59338725 4.764341 9.663233 -5.5635633 3.3434784 -1.1241673 -1.0798591 7.7025294 -5.87359 -2.3572361 13.613853 -3.8248997 -2.5504482 8.385355 7.6657047 3.3112895 -2.880671 -5.2896833 1.2844486 -8.145699 3.5705404 5.4952364 -1.5371798 -6.576914 12.677893 4.140162 6.689252 -3.5293672 -0.46658564 4.2617087 7.190312 1.613588 -6.7678795 5.3616204 -3.940201 11.55733 -5.3739524 1.3377719 -0.7893521 -1.8588793 1.4919429 -4.938422 3.905147 5.66721 5.5300636 0.24945459 -2.6078446 3.6023283 -5.8008285 -7.36058 1.1361511 9.629723 4.772966 -1.3134738 -3.0625641 -2.5752878 5.510055 -6.6346745 1.8585523 0.9829832 -5.0270185 9.247537 -3.0028243 -2.4445608 -1.2238547 6.8012996 6.7612233 0.46475095 0.9768683 -6.5341682 -3.1619782 5.464714 -13.805388 11.007354 4.360359 -4.8458858 10.945821 2.1389437 1.5014702 -10.422134 6.840593 15.719645 2.2601926 4.932623 2.6871543 8.371996 10.049339 -3.3074853 -3.066829 -0.41244295 3.4212158 8.564476 -6.498438 -7.6921673 7.5866804 -8.411969 -4.295859 1.9344653 -1.0811085 -12.677586 5.95015 0.64804435 -0.98275644 8.804254 3.7715745 4.8553658 -6.8534718 -6.2658515 1.7751522 -6.1099 -3.054281 -2.5105689 -0.06962013 19.153131 8.5924015 -11.970965 -6.9870706 3.2540405 8.270971 4.879113 -0.76936555 -4.169843 -3.3958626 4.846258 7.91177 -0.64202 5.5660796 -5.4114857 -0.32355186 -9.669074 0.009778418 0.7354056 -1.3029786 -3.1662362 3.2720063 4.1917076 -1.1175857 3.325779 3.10977 1.9575624 0.7022639 6.626493 2.6348457 7.3857145 -2.2213745 3.1862962 5.2964964 0.68599445 -2.3605974 2.2934277 11.555449 1.6395656 2.3563921 2.234499 -4.325222 3.896047 3.977965 5.53526 -0.67408854 -2.4399137 -6.995466 0.741593 4.552787 0.3484723 3.0150304 0.7120567 2.5175815 2.6893358 -11.320908 -2.6529942 3.178366 -5.3715873 -8.046012 -2.5282454 0.24226186 2.9902148 1.9796666 4.683365 3.026847 5.6558657 2.2540205 -1.403192 -0.8752936 2.7686424 2.0010695 -4.38981 -7.912296 -3.602405 -4.6213117 -8.398409 1.19424 1.6261481 -2.2761989 0.9300273 -0.77394015 -6.65449 -8.402332 6.19525 4.849485 -1.8727332 6.866581 0.036118235 6.379669 2.4073484 -5.6843467 -1.5336463 3.4041288 -6.909779 -0.08941497 -2.658486 -0.37712878 -3.6813574 -4.071541 2.553506 -1.523922 5.5961905 1.137446 2.2657695 -5.2157626 -2.3261843 4.821837 9.239904 0.2692781 -0.5131144 4.766031 -0.8116969 0.06895049 -12.628708 -3.1520264 -4.392894 7.947382 6.569713 -7.261534 -13.211753 -0.5821316 11.400428 5.5049996 2.947807 -5.924043 18.554552 -0.39464548 -2.525137 -15.402547 4.946024 -2.8136032 1.2509966 6.778389	Ginkgolide B is a ginkgolide in which the pro-R hydrogens at positions 6, 12, and 17 of the 8-tert-butyl-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0(1,11).0(3,7).0(7,11).0(13,17)]nonadecane-5,15,18-trione ginkgolide skeleton have been replaced by hydroxy groups. It has a role as a neuroprotective agent, a platelet-activating factor receptor antagonist and an antineoplastic agent. It is a diterpene lactone and a ginkgolide.
25200557	0.6890384 2.002601 2.4644113 -5.7840624 -2.5523326 -6.66908 0.021231085 2.9383595 -1.8522029 1.3440893 4.226316 -4.314792 0.3081807 -3.2699487 -2.6859221 -3.7721722 -3.4691424 0.029876508 -2.6720684 1.4428955 -7.1125607 -5.5303993 -4.0478044 -5.4134464 -1.2958293 2.7733572 3.3886652 1.8582194 -1.5137633 -5.081425 -1.098654 -6.138142 -0.08146047 4.0782394 3.3133821 2.3674474 -0.20458686 3.1090176 0.5941557 7.218677 -2.4147098 -3.7010827 -0.2605215 -0.40802816 -4.6444244 1.4773518 0.3647987 1.3670326 -3.160158 3.476438 6.4242377 0.52131695 2.2896748 3.3292484 3.7998161 -0.5823276 3.1374907 -0.5722674 -1.7601355 0.16849235 0.38194737 -1.7839664 2.5697277 2.2484014 -2.9580216 3.0248418 3.1507626 0.40035897 1.9989867 -0.60673356 0.9201715 3.8956337 -4.707027 -1.4710684 -4.6906285 -0.932 -3.741241 -1.1704334 -0.80780834 4.2349215 -4.276533 -4.4040804 -1.9417124 2.0153792 2.5985844 -3.2147038 -0.008455265 4.8986354 0.6157242 2.4189558 -0.85561264 1.8258505 -1.5124294 2.5324974 -2.931856 2.1376688 1.2852569 -0.37315077 -2.979511 -0.015008636 1.8321528 0.70848763 -3.1271307 -2.7808652 -2.100696 -2.0152454 -1.4440813 -2.379052 -0.83988535 2.9046547 -2.7887094 -3.1006944 -3.3701005 1.6369056 2.6597943 -0.890008 2.2252154 1.0928532 2.7054026 2.6461866 4.076726 -1.3843458 -2.954464 -1.5798255 0.86665064 -4.056723 6.127193 6.87171 0.21841028 0.25473294 5.896312 -0.0030797683 -4.3756733 2.998839 2.5927634 0.26982713 0.2314792 -1.1526998 8.293684 -1.2348514 -0.4383984 -1.147684 1.6952884 5.70954 5.4833794 -5.4215345 0.74763024 3.1890423 -1.3768017 0.5486795 -0.09736517 1.0380651 -5.025733 -0.7120687 1.0733112 -0.7333027 4.6699533 1.6492032 3.4950008 -0.6948326 -6.3819385 1.7438757 -1.0240023 -5.0299697 1.076829 -6.3879538 4.8498 2.284933 -5.1833434 2.4503708 -0.32708916 3.7808664 0.2700151 0.08688962 0.42912275 -2.7858522 5.9281726 4.571277 -3.5053792 -8.2981205 5.5910206 0.44004032 -3.2578392 2.7500765 2.0662673 -0.11475839 -3.342546 1.9802932 1.8457494 4.5625453 5.1377444 6.9505033 0.21058385 -2.2764192 -4.5314236 0.26875776 1.2311813 2.599998 1.1359229 -0.94965076 -5.0231137 -0.41928145 1.819702 4.32173 -1.3089981 -1.3736135 3.4947193 1.927082 2.3274662 3.233301 -0.7783309 -1.5039771 -0.85442704 -0.56686294 2.0377433 1.1046615 -5.092278 -1.6517495 2.1963856 1.2549725 0.8177676 2.983574 -3.3109262 1.7050775 -6.5993342 -0.42268357 -0.8350415 1.0628309 -4.8188896 3.202619 -0.45251104 2.9680352 -5.035769 -2.524506 3.8674374 -0.23977174 3.9267395 -0.84465206 -0.16647264 1.6912563 3.4108026 0.9520779 -1.3580868 -1.7382617 2.220912 -2.9605846 -1.2713948 1.8214166 -3.8768156 1.8674703 5.099422 2.244233 -0.22001223 2.9673808 -1.9579165 -0.2658596 4.5277605 -3.9229767 2.4559288 -0.9968055 1.7942089 -3.1945796 0.7607783 -0.0035016686 1.1483216 2.1350148 1.510697 1.510031 5.822557 -2.3346808 -1.6555691 0.6019558 3.9049194 4.5359993 5.009799 -0.7383732 1.9336634 0.23076777 -3.277647 -1.8233716 -3.128433 0.45931855 -2.53581 -0.17065017 4.9778447 0.12618653 -0.2266942 0.3088938 2.9365206 -0.6520703 9.16603 0.86979437 3.5166817 -3.7061234 -1.5471028 -4.913191 -1.1402546 0.01626958 4.8575435 1.6235818	L-gamma-glutamyl-D-alaninate(1-) is the conjugate base of L-gamma-glutamyl-D-alanine arising from deprotonation of both carboxy groups and protonation of the glutamyl amino group; major species at pH 7.3. It is a conjugate base of a L-gamma-glutamyl-D-alanine.
5280889	2.367019 7.6079473 -1.4675612 -4.4311566 -1.0014297 -7.455258 -3.7505786 3.626948 -3.7796707 4.58459 3.9376683 -7.214587 -0.43036672 2.7273712 -0.81121945 -2.3327944 5.0202312 1.824328 -11.613486 4.36804 -5.574499 -8.365741 -2.6664155 -9.705908 -4.5146794 6.1581717 3.5162292 10.561834 -3.5817428 -6.006896 -0.79417443 -4.806721 0.053320933 7.979503 8.843497 5.3676295 -2.020083 8.74961 -3.2896957 5.4509254 -3.5978925 -3.5863976 2.5042062 -0.5951793 -9.158516 -0.33460143 -0.39033026 1.8561476 -1.3700106 6.954965 6.3169446 1.9016433 5.974221 4.8402205 3.1529949 -1.1465882 1.1418084 0.2086073 0.11264517 -3.3091803 0.50694025 -8.639555 0.8835796 10.193633 1.0600394 -2.1286452 2.4738703 2.602591 3.0485406 -4.739778 1.9036946 3.1652079 -5.724481 2.1541271 0.55547565 -1.5030457 -5.6979537 7.4636045 2.6774662 2.6699672 -5.4942913 -4.704993 1.165524 6.4842615 2.7172482 -3.351537 0.4836194 0.68843365 9.827846 -6.510945 1.4594789 3.4395316 4.143292 0.43792844 -1.4802414 1.9721547 -0.29748324 -0.44022626 0.100037515 0.24011093 3.676231 -1.1098697 -7.295552 -3.9039278 -0.60698605 4.252841 -3.3616288 0.49739838 0.9444876 7.8376393 -6.509137 -0.35559988 -6.9748964 -2.183757 2.5030122 -2.5923347 -2.1339743 4.549641 4.8775034 7.587001 8.224453 2.4721646 -5.398215 -1.9040769 5.310091 -12.308152 9.154136 8.987068 -4.5744276 5.4743013 8.522147 -2.3978658 -6.084195 3.4523213 9.440166 -1.4330436 3.6928685 2.7642698 12.450774 4.3073354 -2.5833855 0.23422495 0.13790952 7.3915443 8.572266 -10.458293 -4.5764847 8.225103 -6.407287 1.6685836 2.0307498 -0.57758224 -9.879364 2.097955 -2.8839197 0.81286705 7.136444 7.8721433 12.170198 -4.667235 -12.064755 3.9803696 -3.6387362 -5.981075 3.1868668 -2.3385866 9.382694 6.760242 -6.195459 3.3348517 0.31621394 8.519057 1.4410592 0.89241385 -1.9131975 -0.19767536 10.4986315 6.8714476 -6.605954 -5.6246195 1.9479996 0.29696006 -9.665122 1.5933099 7.20454 2.1394706 -3.7038674 -1.3797625 4.3600044 6.661493 5.112235 9.7174835 1.2994987 -2.1718032 -0.6099174 4.410626 5.2690306 4.4296703 3.661515 0.72446656 -2.7239046 -1.2603958 3.3703244 4.2954416 2.4194567 -2.9274046 0.75707644 -1.8146802 2.0982738 1.3670701 1.0438321 1.0945189 3.911352 -7.4816875 2.935114 0.0382663 -4.0019283 -5.5547695 3.6318073 -3.6055934 -0.6770301 3.9666328 -4.1963243 6.2229147 -12.193388 0.107394844 -5.4162583 2.5202813 -5.4998374 2.8343172 2.7907295 0.3232709 -1.9633785 -3.6639018 1.2225736 -0.033320762 8.609295 -1.0240635 -5.4735055 -4.1967597 -2.0931964 -2.1075623 -0.389211 -1.489365 3.9797714 0.05767703 -0.5275715 -0.9844631 -3.7742789 2.672276 8.608987 1.4175172 -3.8991785 2.907225 1.559933 -2.1393464 9.168399 -4.6194596 -6.0510445 -3.112646 1.3651474 -6.238302 -2.7966013 -2.1371148 1.5889515 1.2426564 4.9554925 -4.3398194 7.014131 -3.1284626 -3.0314834 -0.8510452 1.779196 2.5359175 3.6760893 7.757926 -2.297617 -2.788367 2.541474 -4.0764046 -7.6291428 1.1977619 -0.15829459 0.34037 6.27657 -0.12782338 -1.7358111 -1.8352066 8.382641 3.127875 5.353583 -1.1293914 8.939529 -1.6175323 0.46584898 -8.191548 4.6895604 -1.3223784 4.171827 5.116972	6-oxoprostaglandin E1 is a prostaglandin E that is prostaglandin E1 bearing a keto substituent at the 6-position. It has a role as a platelet aggregation inhibitor and a metabolite. It derives from a prostaglandin E1. It is a conjugate acid of a 6-oxoprostaglandin E1(1-).
62887	-5.666664 9.7593 -0.56802297 -5.8460565 -1.1119541 -14.947578 -20.084757 -4.2137637 -4.358319 6.808603 22.086376 -22.969284 3.95808 31.867317 12.276571 -0.053958967 11.917584 5.9715667 -24.409906 18.052755 -5.4855475 -1.7218063 0.895162 -22.494675 -5.5680695 4.049572 -7.368913 34.713966 -8.798139 -4.1354694 8.880545 -8.03511 7.0861645 13.668045 5.233012 6.996288 -2.868601 14.554588 0.8188466 -3.9353569 -5.7043757 6.2958665 -1.1648799 -17.43801 3.997258 -25.149883 15.016866 -16.462885 6.2724023 11.491878 15.992254 -9.956924 11.732387 9.236262 3.977629 1.4545875 -6.9192424 -4.5382347 -8.980389 -5.258881 -12.490142 -9.170561 -14.267708 22.805984 8.352581 -8.410967 0.67055726 -4.160956 7.5603294 7.9914584 1.4210243 2.4298587 -3.7881355 7.1044602 -3.067317 -6.593903 -24.037169 30.34299 19.2294 18.18727 -3.8703442 -10.625366 -3.3193202 4.1277676 5.5227365 -5.336305 -4.8571987 -8.104533 40.783985 -12.702797 -6.5476804 -6.411704 4.0102124 1.2070246 4.0140347 4.340179 7.9806786 -0.16440506 3.119474 1.7177467 4.0280333 -17.935732 -18.33706 -7.41044 -2.3186195 12.939663 -0.017539356 -27.967453 6.3388696 17.905321 -11.702239 -1.6241941 -16.487276 -2.8675907 16.590933 -4.3389845 2.3965936 3.5617676 5.621052 10.258989 15.738745 2.2446885 -8.246532 -1.7833872 22.281027 -35.950687 24.534706 15.560907 -8.378563 15.283529 12.556634 -4.2151904 -22.154133 9.921174 22.966532 14.167805 3.0011187 3.4541426 15.351603 16.22801 -19.281515 0.30731308 -6.56491 5.397038 20.854155 -26.88697 -6.324096 7.2856045 -16.053648 11.650882 13.168802 -6.4208984 -28.150372 5.016969 -6.2272067 12.749392 15.553757 6.0738435 18.211075 -16.611849 -24.116339 1.9150392 -14.298374 -9.402624 18.343086 -8.628514 22.27785 20.084543 -11.701138 -0.091165125 11.215544 9.061314 10.843182 1.1634227 5.018953 -6.367754 13.201969 16.553421 -21.524155 -3.5734534 10.222052 5.360153 -15.474544 -10.311356 16.020926 -4.362944 -13.707244 10.219926 1.3554262 12.167106 7.800016 2.4130816 7.914589 -2.6366162 -9.834165 -2.8570392 6.6629844 -1.9521978 5.916753 2.8065715 3.8505986 -11.0029125 12.869674 12.410941 5.826838 -1.4211321 -6.274791 2.7914698 4.8593698 14.221185 -12.335525 5.1063704 3.5551581 -10.741528 8.470824 5.233627 -6.313187 5.909315 6.6530256 -1.2230482 14.853402 -14.215024 -17.952028 2.939778 -23.471565 -9.020476 15.093177 -3.6859314 -3.5529413 -5.8345366 11.574127 23.248888 -0.67642975 -15.2506 -0.06348607 10.96029 4.5134783 3.24031 -6.8981977 -0.42167184 -0.27108347 -11.584413 -4.0565877 -2.780059 -2.0388136 -3.3132238 13.023919 0.6682795 -6.2665744 3.8108563 -0.0979522 13.974612 14.565098 -4.6194277 -7.9795785 -0.8822761 8.535102 -18.751175 0.4654386 -13.129276 -6.0133862 -12.641149 -9.821679 3.3933105 -10.590863 -2.9537606 -11.642246 0.30450672 2.6701114 8.218073 -1.2878536 -14.349143 8.817381 23.18487 24.854897 -7.914702 3.4826891 4.653851 4.771344 -7.1989455 -29.800447 -16.08923 -26.570637 10.938555 19.222595 -7.0267196 15.57311 -6.147482 16.19929 -1.7902068 6.803686 5.070184 24.99977 -6.05797 12.471315 -15.346257 0.10372186 -5.947971 5.5861254 21.595276	Cisatracurium is a diester that is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium, a quaternary ammonium ion consisting of pentane-1,5-diol with both hydroxy functions bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. The active species in the skeletal muscle relaxant cisatracurium besylate. It has a role as a muscle relaxant and a nicotinic antagonist. It is a diester and a quaternary ammonium ion.
9810996	-0.94630563 3.1486852 1.2751683 -7.179243 -1.9458643 -7.239592 -2.5331666 3.1996408 -4.923927 3.6059365 6.069001 -5.004887 2.0425885 2.8619497 1.2239605 -3.9293401 5.3848352 -0.19147535 -9.093285 4.362418 -6.8036046 -3.9810593 -0.64945126 -9.041216 -4.012987 -1.3751831 4.0849166 9.128461 -4.584703 -6.1653767 -0.7003163 -2.6840155 0.9921745 6.9643307 1.8294084 5.928471 2.629565 4.6211343 -0.46768817 6.8477163 -2.9166102 1.3564736 0.39958376 -3.8508108 -7.351146 -3.3179758 4.6964383 -0.7603933 -1.4935644 7.1496587 7.2197886 2.1386523 2.7306826 3.5418754 2.9234068 1.2307684 2.7246914 -1.9029026 -2.3963208 -2.2429245 0.905099 -3.8818917 4.9042397 6.5943885 -3.299852 2.004981 3.488788 1.2079648 2.100237 2.4180467 -1.2219979 5.8824177 -7.131286 4.1817293 -1.9357793 -0.0044300705 -5.7702417 2.4664896 2.466582 6.4335556 -5.5313296 -2.7140174 -0.57955676 5.2118 2.7286716 -4.498282 1.441148 1.1326156 8.064726 -0.4568652 -1.2753651 -2.1587777 0.8722498 5.244198 0.66556644 2.8974998 1.3323627 1.15861 -3.28621 1.8402011 0.39880276 0.5290899 -2.9610274 -4.427311 -0.11829901 -0.7230731 -3.1886191 -1.7205639 1.2923133 7.7418995 -6.5044656 -6.9168015 -9.145364 -1.8667262 0.8880069 -2.6046677 3.0164435 4.088517 0.69894 5.5027328 1.9914318 -0.24908586 -3.4353821 -1.5698851 4.772778 -9.070417 8.514847 8.63725 0.1200771 4.8668394 9.5528555 -0.8163591 -7.9502654 6.037782 4.4565783 -0.47934374 -4.3011637 -0.7957794 9.299259 1.7213885 -5.2846274 -2.8295844 0.84809935 6.146486 11.860291 -13.350163 -2.133198 4.2529607 -8.00537 2.6563694 5.2607574 -4.7422094 -9.753426 5.831327 -2.029383 0.65097046 4.259211 3.9255147 7.698461 -6.032278 -7.514286 0.86628324 -4.847073 -7.2288775 2.2612169 -4.126321 12.863515 6.935673 -5.6237054 -1.1211717 0.6879581 5.3614163 3.0162435 1.8214165 1.6768724 -5.460405 11.983423 8.236169 -11.177387 -8.413888 10.225961 -3.187223 -5.142627 3.2645097 5.8420353 2.0737162 -6.162078 3.48968 1.7164364 4.122382 7.4007397 3.996421 1.5747244 -5.4602776 -1.1050102 1.0413442 3.5928922 0.096050054 1.7724166 -0.4160999 -3.846838 -6.2452855 2.5232804 5.194725 -2.600599 -0.904133 2.988789 1.3186879 6.416609 4.3793015 1.6446898 3.8073153 1.1943856 -1.0484555 3.9520056 3.5461934 -7.6339107 2.1768832 4.191171 0.717788 2.7027392 -0.8155854 -5.5569916 1.7315302 -11.207165 0.47734618 1.5092504 2.9679608 -2.6226423 1.7968302 2.0112858 6.3146906 -4.185112 -3.5661623 1.1834779 2.1763866 1.9890757 0.09569795 -0.8115826 -0.55277115 3.0844107 1.1188128 -0.1419392 -2.827971 1.6973825 -2.847579 1.0071875 -1.7592925 -6.890898 2.2556186 5.13636 7.6495748 2.9245677 1.3283585 -5.407935 -0.5733836 5.831354 -4.5163503 1.9696764 -2.181664 0.509169 -3.5171218 -4.2919283 -1.2255011 -1.2730292 0.17378083 2.0415835 2.29888 5.162118 -0.64344 -0.4046626 -2.0264108 4.024229 7.12399 10.127606 -4.9565043 -1.8690951 3.2355633 -1.7490568 -1.361362 -10.214294 -2.4437292 -6.6310763 5.099459 7.2043934 -0.22165276 2.6846786 -0.6156365 6.084778 -0.834518 10.093292 0.75810146 8.642135 -5.2858267 -1.3400117 -8.456995 0.81353354 3.1265125 3.6557853 4.4742694	Neotame is a dipeptide composed of N-(3,3-dimethylbutyl)-L-aspartic acid and methyl L-phenylalanate units joined by a peptide linkage. It has a role as an environmental contaminant, a xenobiotic and a sweetening agent.
78373	-1.6332371 0.41982213 -1.4030924 0.02915328 -1.3830596 -0.65037596 -0.36890885 -1.3747804 -2.0544562 1.1192014 3.3137338 -2.398416 0.8946223 3.7392225 2.2803142 -0.4782749 0.40678644 -1.548526 -5.2641573 3.0947819 -1.1529052 -1.3857108 0.23683453 -0.97957516 -2.2902133 0.25118572 -1.111439 3.182574 1.2586862 -3.9779813 1.710131 -0.15622383 -1.7548265 3.9564505 3.954958 1.0185254 -2.3450074 2.0199153 0.3265955 -1.2619119 0.11901152 1.3215324 -0.7887303 -2.4759798 0.36067727 -1.4505448 0.79949373 -2.4034433 1.4499075 1.9770911 2.0756228 -2.4452667 1.6692 0.42063344 1.2025841 1.1682947 0.94561946 -0.8421618 -1.6859486 -1.7679013 -2.0490859 -0.7807653 0.79275405 5.271587 -1.6886077 -0.3812112 1.087009 -0.74784446 0.49851248 -0.8016159 -1.3832235 1.5263231 -2.4160407 0.9421923 -0.88935125 0.30299726 -1.8933125 2.2970588 0.62303793 2.8105686 -1.7358521 0.015099376 -0.28276482 1.5795441 2.105955 -0.66598237 0.5350183 -0.7773706 3.295669 -0.32069784 -1.0093403 0.22681475 0.24477398 0.39568475 0.3612364 1.7099657 -0.20415223 0.51703995 2.6082256 -1.0220529 0.8537497 -2.1991873 0.23416796 -1.0585165 -0.0370944 1.4218769 0.201956 -2.3573844 -1.0582206 1.3705779 -2.336298 -1.7668631 -4.5344405 -1.5912749 0.699691 0.64700085 0.041633926 2.222077 -0.599565 -0.10865703 1.4959621 0.7589784 0.43761176 1.3113663 1.1096085 -4.66928 3.0107245 1.8484346 -0.8641081 1.4295131 3.0140119 -0.7181157 -3.517426 3.0527284 0.32263225 0.2196173 -0.1857559 0.20176166 1.9005486 0.055117674 -2.4017122 0.6391865 -2.1336715 -0.6770623 2.215997 -2.7853773 0.40465146 0.3408733 -0.9853538 0.5368332 0.024458885 -0.8818965 -3.1407766 2.6639097 0.35444456 -0.6738426 -0.0012242049 0.04948117 2.1380255 -2.7101393 -2.2863977 0.36240497 -1.4893982 -0.41185704 0.9675993 -0.6834476 4.0958405 4.507043 -1.35965 1.7176106 1.7292985 3.1780996 0.16322644 2.1543193 0.29834533 -2.1085172 2.3599508 2.2074187 -2.6419904 -2.306873 0.9289216 0.0010269582 -1.2763983 0.670333 1.03637 -0.7598926 -2.4137018 2.2583275 -0.2578797 0.47402546 0.27957484 1.0323927 1.5061941 -0.8741671 2.154761 -0.85142654 0.9974986 -0.4737627 0.9191479 1.4294919 1.3951128 1.0808309 1.0814688 -0.04092513 0.88653916 -0.41954592 -0.46214372 0.9712045 -0.36486083 0.09831536 -0.15858936 -0.11412877 1.0925102 -0.9420885 1.2175035 1.5556554 -0.9729134 2.9765613 0.79419774 0.6644776 0.09399259 -1.538023 0.053955197 0.83151525 -1.9411718 -0.060976446 0.43121666 0.65662265 -1.2843043 0.88006216 2.023055 2.4218123 -0.95118034 -0.8249634 1.1609988 0.4629944 -1.3827292 -1.0008832 -1.5621368 -0.9621128 -0.273829 1.2748561 1.087317 -0.7749535 -1.2686113 0.3495782 -0.38752317 -0.73749787 -1.6630397 -0.29203886 -0.11061056 -0.7475662 1.706027 1.6344372 0.52191937 0.49293 0.40040445 -1.1545529 0.18637538 0.19605887 0.032118186 0.5673337 -1.2606311 -0.16315272 0.47071847 1.0694569 0.84712356 -0.0930368 1.0906577 1.5070518 -1.210674 -2.2759056 -0.15561362 0.9207138 2.483952 -2.361969 -0.16555269 0.9554923 1.4620743 -1.6857196 -3.753084 -0.5057035 -2.9226222 3.28364 1.9174311 0.25746924 1.714221 0.1331942 1.1469631 0.78457665 1.1112051 -0.45346498 2.181415 -2.7446313 -0.5249862 -3.2222786 -0.6837287 1.7793703 1.0809871 1.2878966	N,N-dimethylformamide dimethyl acetal is an acetal obtained by formal condensation of N,N-dimethylformamide with methanol. N,N-dimethylformamide dimethyl acetal is a derivatisation agent used in gas-chromatography applications It has a role as a chromatographic reagent. It is an acetal and a tertiary amino compound. It derives from a N,N-dimethylformamide.
11148	5.9317884 9.645042 4.6218386 -14.858796 3.6891785 -9.984379 -7.0696335 12.327938 -10.84332 6.4154406 12.050779 -15.911889 3.5973787 -9.094652 -5.1642466 -9.082976 -2.2051098 12.632541 -18.129276 -2.71345 -10.689585 -5.672614 2.7828038 -25.807323 -4.4403954 13.969387 0.31330097 16.595097 -13.107079 -11.73009 2.3510847 -11.211046 -3.2965248 11.532736 12.789376 10.779069 -10.802182 28.912636 -3.17153 15.733195 -6.2386622 -16.883139 -1.461067 -7.2028227 -20.944942 -1.7623284 -6.06009 8.320003 -1.6531253 13.98901 15.557492 8.205585 11.140341 11.819003 10.254093 -14.7003 4.352667 -4.4161544 0.017444491 -5.1707044 -5.0224595 -22.545713 1.8937533 26.05052 12.254794 2.0799816 -0.9183218 -3.5531206 9.831153 -2.1165931 -1.4007181 -3.3985755 -10.795312 13.152854 -5.227612 0.12684938 -3.6240366 12.625055 2.7176194 4.0864244 -14.15783 -4.0275006 0.02806583 14.392079 5.394033 -0.11526549 7.712913 8.673057 25.437721 -13.565104 6.334729 13.898328 11.232186 -1.2577825 1.6158514 -2.4267187 5.9965014 -1.7819877 13.235767 14.824506 11.250418 8.975662 -9.843276 -1.3761026 -20.892689 10.391487 4.704999 0.57990134 5.6161585 19.953289 -8.142891 11.03318 -17.066532 -2.900919 1.9136543 0.4299946 -3.284223 8.0432625 12.716543 17.546715 23.465319 6.7330084 -13.9224205 -3.0134528 8.253578 -30.480816 15.495556 22.275887 5.784679 14.126566 24.140581 -14.219726 -8.59359 10.634534 15.339016 -3.5562568 8.773579 8.093946 27.556932 0.4192124 -14.738138 2.046949 -1.4064598 9.131549 23.2609 -31.987732 -10.147706 22.277079 -16.481775 4.0475597 7.18662 1.2522771 -13.56955 5.3912354 -11.586867 8.001038 13.795893 22.682281 32.01042 -2.379834 -23.016876 3.9664245 -12.699069 -16.211958 15.447411 1.6738725 14.04891 20.178795 -11.984131 16.244528 10.915178 18.769981 -4.286886 3.4512625 -5.7054243 -1.8233147 28.987385 11.378246 -26.571968 -27.534622 3.7942815 2.7097328 -10.480137 4.072805 14.842442 9.740945 -4.846625 3.2599235 10.590282 18.63754 4.3646607 27.650576 -4.880157 -0.6237042 -1.3474195 0.303904 3.4270442 16.030312 10.264067 4.0742188 -16.413969 -2.66626 6.889405 8.9585905 3.2103593 -15.283354 2.6769466 2.202534 -0.43404812 3.8332336 -10.639476 -2.8749645 12.108213 -19.50082 0.6138051 -0.9168975 -15.245847 -5.182513 20.145258 -5.9841065 -7.2488747 13.405191 -13.070597 11.08906 -38.858753 5.7865415 -10.184149 2.0575929 -14.800017 14.338929 2.201675 5.027384 -12.629845 -12.88609 2.5638587 3.6323228 26.141325 0.6602417 -9.804481 2.46274 -1.4041038 -5.2910557 7.7900014 -5.1941977 6.3336263 5.603357 6.7543745 -4.622714 -8.011273 15.372887 12.566073 -2.7641017 -3.933381 1.2507405 3.5731664 -6.021129 12.717796 -15.820292 -13.3910055 -8.973825 4.7157683 -12.635559 -0.38534883 -10.504236 13.478672 -0.8838732 -1.0880212 -13.772139 15.648387 -7.3297114 -11.090491 -8.65486 5.198323 6.54132 2.530245 23.86919 -9.927625 -10.820072 15.7236805 -7.9948525 -11.055572 -2.6609454 -6.771532 -5.0770617 18.208567 9.977984 5.098831 -5.1127768 12.98213 10.873336 19.434052 6.1456776 14.451617 -0.57228225 9.126485 -16.51271 12.022674 -2.064414 8.850934 12.12854	Trimyristin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by myristic (tetradecanoic) acid. It is a triglyceride and a tetradecanoate ester.
71581033	3.5623302 14.191079 -1.5909368 0.9795495 0.086904764 -17.275421 1.2507924 6.9197245 12.143607 2.4493632 3.9767368 -8.21048 -4.6710825 15.308079 2.2271256 -1.4592582 6.5748234 -2.1182327 -25.44622 13.301116 -8.873773 -13.949192 -12.116463 -4.858106 -10.694155 0.8196273 -0.03950353 11.046458 -1.588358 -8.261599 0.9153153 -0.0020240843 3.8317056 9.842125 16.62073 3.0585425 1.095672 8.237159 -3.7740967 -3.5573626 -7.294668 6.1542172 -1.0549452 -5.359788 -8.477955 0.6924771 3.4270995 2.359243 1.3788841 8.570262 11.65441 -5.356544 6.7340007 5.296352 10.739302 -3.8986006 -2.3274617 0.257121 -7.9717903 -4.243733 2.6845288 -4.990009 4.692125 10.46405 -6.0712013 -0.32252416 3.0210075 5.8641934 3.3112807 -4.068342 2.291006 6.0955043 -12.597725 4.0623393 0.9736422 -2.2785985 -15.060183 11.433217 4.5321307 5.8134327 -5.9246016 -8.441344 1.018491 4.2116365 -1.3560342 -3.2791784 11.821794 2.8325348 10.1632 -8.078096 -3.1768584 -1.3102183 2.8328793 1.6528478 -5.5398474 1.9811566 9.599419 -0.70787024 2.660568 -2.3731136 5.869831 0.13724142 -14.005638 -2.330633 8.690628 0.3529891 1.1254922 -1.5207217 1.3681914 9.602865 -8.886421 -1.7801436 -0.18931368 -1.1055105 13.728673 -5.2024 -2.20822 0.91653955 10.390925 6.373768 9.4187355 1.6339657 -18.537992 -2.5721407 7.656173 -16.872766 17.629 8.652237 -5.8188434 11.095992 5.366738 3.598765 -16.089977 13.101204 23.002533 1.2634118 11.477588 1.5415982 14.1593685 15.916779 -1.3467298 -3.064922 -0.60077477 6.6753197 20.610043 -7.380891 -5.1992164 18.141075 -12.621162 1.17132 10.362719 3.4241862 -20.226707 0.58649266 -1.6942362 4.547792 16.859953 12.18333 12.465482 -7.7182784 -11.65617 0.34354788 -18.359133 -1.715281 3.7847981 -7.5772705 24.676832 7.1660104 -10.170165 -3.715666 6.4218826 8.421007 9.877117 -4.740288 -2.3150024 -2.4620156 15.687337 10.049523 3.3321104 4.848396 -5.916568 1.2493412 -6.716367 -0.2584383 6.207066 -3.756925 1.7717355 -4.0091696 1.7531385 -2.9242573 8.096059 7.1133466 2.994055 -1.005483 -2.2350054 7.7717957 2.5684693 -2.7693808 -3.7945628 1.4983971 -2.4147656 -4.861888 7.1032467 10.968955 7.908024 4.183234 0.22298916 -5.0463333 4.506304 8.78133 6.8836465 0.90620756 -6.0022373 3.884985 -2.8993073 6.437925 0.033870727 4.9483347 4.619039 -5.4055 -4.8163033 -9.162947 -3.4082513 5.2909675 -7.600952 -10.660021 -6.386025 -1.3118007 2.542863 -2.1438966 1.8413079 6.6193285 1.3651189 1.8558586 -3.457872 -1.9369292 10.713242 -0.8832973 -6.7895317 -6.482639 -0.51257837 -5.2984595 -4.4966283 -1.8994173 8.7389555 -1.4568775 1.4001507 -4.6555567 -1.847808 -2.3932314 6.1251802 5.378631 -0.102409884 3.4360561 2.3382986 8.600281 -0.12448768 -14.244429 -5.1063046 2.056155 -4.8743296 -3.3344536 -2.9697425 1.3195903 0.43002895 -3.6832447 5.3828335 0.054009214 3.6951976 -1.2836533 2.8321238 2.6110682 2.0592856 -5.450949 14.826063 9.10611 1.3779143 -9.019185 1.8628386 2.805625 1.8731905 -6.550415 -4.190359 2.256481 7.2240257 -11.228801 -5.1741714 -4.1432037 8.795437 0.10735236 0.5838996 -7.8998713 16.882046 -6.794658 0.43381655 -12.057333 -5.2296677 -0.08870834 3.6347933 5.9018574	DTDP-beta-D-fucofuranose is a dTDP-sugar having beta-D-fucofuranose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-D-fucofuranose(2-).
70678533	-2.9618237 5.89931 1.9540815 -0.09268809 0.6338213 -20.992529 2.4919598 0.3683579 10.185938 3.8003075 0.1841464 -5.7353864 -9.280208 5.0261617 5.603724 -3.4406161 3.3635426 -7.548351 -20.434494 10.481279 -8.063774 -12.970236 -8.478283 -5.3557568 -6.5026245 2.2434218 2.3048787 4.5462875 -0.87996924 -4.1038136 0.047022253 -0.12012443 3.1877124 10.515944 13.586779 2.4970937 -4.8593597 8.6542 2.6164136 0.51104915 -9.599614 3.1374328 -0.7125031 2.3804393 -4.121152 0.5162642 0.89520437 4.3438435 -2.7682486 18.706524 5.5673776 0.20238385 9.3638115 2.6577535 11.862478 3.2709522 -5.4665794 9.006858 -3.4463878 -2.643214 5.8693333 -6.3622985 1.4059458 3.705645 -7.9688315 0.5249169 4.351995 5.3899326 -0.41957515 -5.916425 2.612342 3.0935392 -8.1968775 2.5772867 -0.72561926 -8.362066 -15.261959 10.566644 1.8077352 4.406496 -6.3709874 -8.473816 -5.0393286 4.332134 4.5947013 -3.131205 4.500733 3.4760602 6.77774 -2.075594 -0.3999697 -2.0442827 -2.8849618 4.3836 -1.4618155 -3.7044759 9.417175 0.9590703 -0.7754538 -2.2934048 5.2736187 -0.7254316 -13.441268 0.6302482 9.426785 3.1585562 -3.5633004 1.1545498 1.9513512 3.0672503 -10.38435 5.408847 4.8810425 -2.8913794 11.457347 -8.513643 -2.608983 5.775982 8.231894 9.920294 9.304862 2.6515121 -10.660334 -6.986198 7.1191955 -14.522174 15.103393 5.989323 -11.486326 7.375269 0.24611743 3.5772 -9.143085 14.000564 18.587835 2.843239 6.19136 -4.2984624 13.8322735 11.612735 -7.4239655 -1.2947106 4.329819 3.7309933 20.245003 -5.9956503 -8.655849 13.613114 -9.690008 1.007508 9.150105 0.78976715 -5.364312 1.387351 0.23095067 5.3239713 16.745464 5.783605 15.638365 -3.9747822 -15.293741 1.0210065 -8.184819 1.2157134 4.7906966 -3.71857 24.8247 6.1192455 -10.712353 -2.4047947 7.6672506 9.041882 8.265654 -1.3937731 -2.7157633 1.9650655 12.565613 12.209246 -3.422805 -1.2036159 -8.769875 3.5637612 -10.339085 0.4097888 1.3826419 -1.2314749 2.905663 -7.0919466 4.150866 -0.69030565 7.9556327 5.5710735 4.796211 6.8290854 -0.24656346 4.848282 4.9875364 1.6341908 1.1554207 0.057625163 -0.75703454 -3.6158175 7.071949 13.373983 3.9789927 0.7851327 -1.0659096 2.1134176 1.5696491 8.573616 0.46056217 -0.94686824 -6.551958 -2.0710201 -1.5467069 6.734401 -2.148044 -1.3667984 2.8560505 -6.036067 -3.7298193 -2.3098245 -2.9719148 8.938812 -2.937123 -10.65946 -7.310071 4.3400373 4.072858 3.9640174 0.097462215 4.6234784 1.534052 3.3435311 -2.4077952 1.5422891 9.220084 -0.19620015 -12.207495 -5.459539 -3.5212562 -2.5020196 -3.1043746 -0.16466478 5.2314487 1.7767415 4.1114345 -6.848496 -3.6366477 -3.0347219 3.6559284 3.7098439 -5.6630945 6.0121427 4.2019663 7.1480284 1.6084276 -12.929506 -4.710914 3.7622354 -5.6779356 -5.5847154 3.473937 1.4198444 0.3505343 -5.0809493 6.576138 4.9407463 8.254557 0.07902174 1.050625 0.6100912 1.2638692 3.5447679 13.820081 11.370917 -1.1163784 -6.2317715 6.8753347 4.5934024 -1.2882304 -2.815593 2.759341 1.3304781 11.014748 -9.476406 -3.468423 -3.433991 12.3308115 3.9814107 7.411534 -8.244049 15.634142 -2.0256426 1.3656139 -13.32432 -2.0061424 -4.3103523 9.666742 3.2686305	Heparosan N-sulfate L-iduronic acid is a heparan sulfate composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates and a member of iduronic acids. It derives from a L-idopyranuronic acid. It is a conjugate acid of a heparosan N-sulfate L-iduronate polyanion.
7855	0.0024974933 0.4502981 -0.5939695 0.21444863 -1.915806 1.3025432 -1.4413491 -0.11123721 -0.60113376 1.3757977 0.63442874 0.2497564 1.4668157 0.3465253 -0.5556958 -0.77042466 2.3290362 -0.5190361 -2.5992537 1.1650128 0.10761164 0.86557275 -1.0336976 -0.9999841 -1.9238466 -0.6406348 -0.21731198 1.2558575 -0.13852574 -1.7755787 -0.15963332 0.027635915 -0.4992707 1.3848056 2.6666422 -0.9441983 0.42851365 0.65777737 1.1721575 -1.2592303 -0.101019144 -1.1351223 0.04350234 -0.35965368 -0.86249244 -0.69083035 0.50699097 -0.738188 -0.68386215 -0.4700207 1.740592 0.33517998 0.58624977 1.1383758 -0.8049686 0.6307672 -0.2788037 0.26555562 0.16710213 -0.55660844 -0.5349419 -0.032796033 -0.50135833 2.4333906 0.3104061 1.2337359 0.71330637 -0.8118276 0.92351025 0.13944972 0.7144848 1.1014217 -0.8627681 -0.12964892 -1.9673705 0.79949135 -1.6583416 0.9156801 1.122209 2.069693 -0.5799045 0.09281066 -0.12599084 3.1064749 -0.45520103 -0.6842543 -0.19452806 -0.74506617 1.7217699 0.2433196 -1.0243355 -0.9460149 -0.16712043 0.42228198 0.5633519 -0.3444422 0.7429394 -1.4566319 -0.21076828 0.7948213 1.9342203 0.0793538 -0.2110654 0.083517425 -1.4788048 1.0663834 0.82983965 0.016351465 -0.49509788 0.8360721 0.053862985 -0.2522146 -0.72934544 -0.8628628 -1.1565348 0.22449297 -1.007956 0.04733178 0.7404129 0.9483989 0.10574362 -1.1242609 0.6972351 -0.14688957 0.24913318 -0.69089496 0.18196431 -0.20224282 -0.19985461 0.14969188 0.3923779 -2.5516489 -1.6940893 0.37466636 0.85704565 -0.8224486 0.15034434 -0.9098052 1.2841637 0.24759743 -0.14888407 0.59514153 1.8102825 0.34857935 1.1630437 -1.182275 -2.2160776 1.4936903 -1.858731 -0.04460559 -0.54481924 -0.7128824 -0.4318487 1.4099339 1.1231793 0.15111944 -1.2154908 2.0998745 -0.00919649 0.23855852 0.33360276 0.68065786 0.58793545 0.6353998 -0.23233356 -0.9572135 1.2043502 1.3545301 0.28584588 0.1327616 -1.4716468 0.20859179 0.1372557 -1.381117 1.0082629 -0.69854236 1.6282024 -1.0894369 -0.5868934 -0.18740807 0.6359706 0.27532557 1.236632 -0.25321707 1.0449778 0.057872906 -2.5812078 0.050820544 0.670936 0.3839699 2.4619074 1.0842079 -0.7525373 -0.5831753 0.5520737 0.40311277 1.3874496 0.5042876 2.3199763 0.31218654 0.8285755 -0.2125299 1.5061325 -0.14541368 -0.76427126 -1.4123018 -0.42718548 -1.1341784 0.14563566 -0.2896881 -0.33071524 2.077745 0.42929593 -0.7314086 2.0985374 0.04453429 -0.50530094 1.0148237 1.487949 1.4592105 1.2120965 0.60030127 0.16364875 0.0800291 -1.8582237 1.8817514 -0.86499476 -0.60832036 -0.109315366 1.2722412 -0.06729728 1.1408 0.75111175 -0.12503353 -0.07430308 0.020100884 -0.11077896 0.21108106 -0.106857195 -0.69150037 1.0213503 -1.716215 0.7457354 -0.589566 -0.7991239 0.26829004 0.69839805 -0.97876036 -1.5191545 0.67036885 -0.27533102 0.39920312 2.2869093 0.399615 1.1114624 0.31699264 1.1111283 -1.8465074 0.0987625 -1.0055935 -0.5969592 1.0003963 -1.5251627 -2.0396025 -0.51296794 -0.4360803 1.8136058 0.1569416 1.2247691 -0.47897655 -0.99738 -0.31265402 0.17213254 2.404434 0.98923445 -1.2610719 1.0107906 3.1082888 0.5159371 -1.8322438 -2.2848809 -1.5165895 -3.0727003 0.5521977 0.6644592 -0.3147622 -1.4692609 -1.1671346 0.31316105 1.0731975 0.7394862 0.7338891 1.6967458 0.50470525 0.4690659 -0.28328794 -0.053737916 1.0162538 0.40273148 0.9600464	Acrylonitrile is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an ethenyl group. It has a role as a carcinogenic agent, an antifungal agent, a fungal metabolite, a polar aprotic solvent and a mutagen. It is an aliphatic nitrile and a volatile organic compound.
139600860	3.1874013 14.20243 5.1235805 -16.836132 8.007671 -21.052822 -9.731318 13.353658 -8.927732 8.446922 12.711534 -22.023447 -2.16613 -1.0347946 -1.8413193 -9.851163 -2.5188422 7.3228216 -31.294292 4.689548 -18.38722 -15.229893 -4.1849704 -33.366196 -8.825876 18.194399 2.9910965 19.573294 -12.078147 -14.640018 3.6363218 -11.37899 0.14831766 16.364576 18.752987 14.071978 -10.632081 33.833588 -6.3569856 14.795448 -11.670516 -17.811321 -0.21969166 -5.4642897 -22.6296 -3.7893813 -3.6235569 8.208952 -1.9164022 24.007801 19.544716 8.524282 17.316599 12.003804 14.883307 -14.577241 3.4738257 -1.2739341 -1.5701511 -7.091586 -3.982443 -25.87643 4.2284822 28.279104 11.247956 1.6223533 -0.14015724 -2.5870361 4.0351315 -4.7535653 -1.8809481 -0.8246856 -11.898464 15.588226 -6.5635495 -2.0295022 -8.255872 17.903095 3.9013436 6.216975 -17.134583 -9.018203 1.0060668 13.679081 7.2180295 -3.9778168 13.317333 8.816848 32.609985 -13.978263 3.1977153 8.48938 11.130447 -2.2127578 3.2718 -3.113146 5.725134 0.5690811 6.5834713 17.060186 14.8398075 9.453128 -16.857407 -3.7427287 -11.307136 12.856162 3.1424084 5.5745726 7.7711725 21.441841 -13.970554 11.8488865 -15.989408 -5.8657417 12.057068 -9.342541 -4.4994 11.106102 16.981812 24.422796 28.057497 10.120751 -24.6753 -2.9606762 12.821805 -38.870365 21.898794 28.386251 -1.4680196 15.392525 26.728548 -11.32449 -14.848027 16.263618 24.942959 -2.4758906 9.763702 2.6573625 33.545895 2.3105958 -18.459368 3.2356842 4.054161 13.858066 35.879234 -37.801147 -13.848642 29.256117 -24.468645 5.4488406 15.240863 -1.7682316 -19.54373 9.03067 -13.246124 10.754004 21.900328 26.753077 37.877712 -5.606986 -27.160625 3.289832 -16.727533 -17.571018 20.647259 1.9518822 29.38556 20.23616 -13.176547 15.466707 11.023855 21.732767 3.8858957 -1.8701229 -4.896901 -4.0571523 36.450916 15.973591 -31.741594 -30.70844 2.026912 4.3767476 -16.2151 3.2511272 19.182411 8.929194 -4.6181693 -1.862628 13.494769 19.83724 12.20699 26.452787 -7.2084494 -1.1381912 -1.934372 4.6447434 1.7664912 15.838632 11.584338 3.5252852 -13.344577 -5.7557755 9.64319 13.366401 6.8709307 -17.15508 -1.3469515 0.6998503 2.473565 5.3024917 -7.3078203 -1.4381762 9.279922 -19.262291 -0.44632566 4.76169 -19.198671 -1.654799 18.53398 -13.083862 -6.561379 6.8442903 -13.35972 11.760105 -41.936794 0.87359256 -11.855334 1.229053 -12.58605 17.898968 -0.18317254 9.200377 -10.4922695 -10.000027 0.27625734 0.61846966 26.691542 3.566019 -14.072783 1.0091481 -2.1610646 -10.122495 6.6914635 -5.2189417 13.550075 7.1749315 7.5885644 -9.302136 -11.198802 16.042675 14.039096 2.2334125 -1.9842913 7.6064205 2.849725 -3.9387734 13.781133 -24.22423 -17.183823 -9.391555 0.13573962 -15.046434 -2.192044 -7.9328313 9.848005 -4.470295 3.235067 -11.503681 20.270807 -7.0034156 -9.29383 -7.579507 1.3391173 6.576218 14.837677 27.107534 -9.028982 -10.306679 18.665094 -5.0639396 -12.453469 -6.871641 -7.01994 -1.2318854 25.710506 4.3370934 1.5603684 -2.4319222 20.117653 13.085921 19.858526 4.0731936 24.437258 -2.8865235 10.599135 -24.086384 10.782532 -1.385637 12.955594 14.978195	1-O-[4-O-(4-fluorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(4-fluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
50994224	5.9109945 5.351046 -2.639036 -3.2529342 -7.7396045 -2.69845 -6.2029834 -0.54928744 0.36278597 11.757751 11.687893 -9.728017 -0.39814276 14.589529 4.505191 -0.7778424 13.207867 -3.5995858 -10.0255165 4.524471 -6.797366 -12.627161 -9.365817 -0.98979306 -11.075965 3.7290907 0.8617995 20.16695 -1.7379146 -9.307313 1.2570729 1.2384232 -4.227285 6.540452 13.491963 1.2042823 -1.5973271 4.7596774 -7.442653 0.9978872 -3.5697336 2.4811525 15.409068 -4.0570383 -4.8098674 -3.2041187 2.3630679 -1.646651 -1.5313344 3.819097 7.632247 -5.4763994 6.065077 1.4749495 2.251091 8.7171335 0.45200804 8.023403 -0.11985603 -1.9518174 7.9741745 -8.046921 -3.9989762 14.6297035 -4.845169 -2.8308415 4.7283726 4.8111143 3.572544 -5.464064 -5.2195487 1.7343807 -9.916577 -3.0817077 5.4377723 -4.2033296 -1.9829998 12.293001 6.01833 6.2745724 -3.9970345 -0.64382863 -0.52082276 10.369832 3.890513 -5.87748 2.3316693 -7.207112 14.401691 -5.198052 3.8159242 -1.417107 -2.052523 2.1031866 -1.9419678 7.076358 -0.23676495 3.9830017 -7.3017764 -2.5148182 1.2413111 -12.095156 -7.422914 1.6760634 3.8179154 6.3948054 -8.346032 -9.765166 -3.152281 9.724506 -9.931743 3.603669 -1.3434297 -2.4854646 5.4039774 -4.37421 -1.5530272 -2.2682102 7.073538 11.836267 5.519708 3.7598677 -1.4205595 -1.5479351 10.468067 -14.599783 10.571678 4.6331506 -4.5022254 9.876233 4.9526715 -1.0197816 -11.551425 0.4255147 9.442724 3.311948 3.7655487 4.115957 12.479668 9.062397 -7.9726806 0.004276283 0.81359303 7.038028 2.1516044 -11.305188 -7.9003696 4.60987 -6.2612987 -1.5031768 -7.175969 -5.483359 -10.836247 4.866624 6.811878 -3.7378285 2.7994475 6.739023 9.033108 -5.5344377 -3.8053017 5.1403327 -5.1029954 -6.982976 -12.1947155 0.1898916 6.517925 3.9318178 -6.2441278 -3.291109 -0.07174665 7.733027 -1.6513184 2.6276462 -3.1240885 -4.5334806 -0.41846353 8.640272 -2.7349463 0.4684103 -2.379825 6.186754 -7.8196707 -2.1394641 8.067113 0.6588849 -9.582351 3.7783892 3.4757142 3.5892572 8.695278 8.140827 5.8566036 -8.248352 5.640527 1.6205654 10.22814 -0.765604 3.2083147 4.2241817 3.479972 0.66863275 7.5715623 9.588133 2.5912924 4.552505 7.621382 -4.060984 4.6138773 4.2966485 0.4347312 0.11409095 -6.1167235 -8.711101 3.9136477 0.78053725 1.5138922 -3.3413675 1.1909189 2.9306984 6.4862933 -3.7204108 -6.612648 0.017115712 -2.6478615 -8.013071 -4.2653265 2.6252522 -0.20491225 8.371203 -0.43949884 1.3749915 5.0638103 -6.832979 4.4269757 2.489893 5.0659585 -2.050139 -1.9561892 -12.95013 -6.307477 0.589965 -4.753817 0.8215153 -7.9181213 0.028604705 -1.5307213 6.8715844 -4.784799 -5.0215034 3.1604414 3.4881887 -2.5558195 1.4713972 -0.3425321 8.385777 7.5712824 -3.6601062 2.0551727 -0.0909162 -7.4409423 1.6911924 -8.666949 -0.17312956 -5.8728538 -3.0423808 5.4524403 -1.2807722 6.050787 -3.9121442 -0.9083865 -2.8312945 -4.3512197 12.649014 5.765888 -2.5974395 -0.9997368 4.771906 -0.8191893 -9.099071 -15.621639 -0.9314554 -2.1225138 1.9386027 1.2334425 -6.2531457 -12.997221 0.67222834 11.520576 6.286516 6.690968 0.19463226 14.570304 3.4413073 -6.0947804 -13.470487 1.516446 -2.6134698 1.1305703 7.145796	Cornusalterin D is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23,25-triene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone.
132274112	1.1681235 5.484183 -3.8584557 -0.94189465 -4.937876 -3.6791353 -5.0460377 -0.31488985 2.6312127 6.984831 5.4761915 -5.2539964 -2.2948785 13.801498 2.6167247 -0.06896952 12.576072 -2.1058846 -11.758902 4.264974 -4.0258517 -11.371348 -5.6611395 -0.44290024 -6.590951 1.2243245 -0.7716618 11.296248 -0.4454241 -5.4181695 0.2788222 0.17009065 -0.5860332 6.2227077 9.115784 0.93736655 -1.4045117 4.614183 -5.724879 -0.8921169 -3.7032893 2.4180849 8.442637 -3.981074 -2.6400099 -4.471876 1.1803097 -0.88763076 -0.6480342 5.150642 5.879269 -4.6314793 6.4041624 1.201564 2.854983 7.0795803 -1.5464404 4.439713 -1.9898955 0.18609521 5.3561764 -2.9317973 -4.229615 9.173463 -2.834246 -2.8183837 3.5243578 7.119837 2.2741535 -5.189017 -3.4290175 2.8516681 -7.532337 -0.44907755 3.936404 -4.0894585 -4.666548 9.533871 5.0736065 6.41462 -2.2711017 -1.9025736 0.6106623 6.6533613 1.2728643 -3.7675147 2.5982802 -4.2645597 8.61096 -5.084053 0.2661793 0.11869305 -0.46764478 1.14969 -3.5934358 3.9938025 1.1460286 3.7148194 -3.3689456 -3.092162 0.80296814 -9.253186 -8.148727 0.22083908 6.864461 4.498417 -3.0377057 -7.7131543 -2.9390967 5.8929896 -7.783904 1.1959621 1.0813006 -2.6234994 5.163026 -5.394144 -0.3059512 -2.0992603 5.5498834 6.4150124 3.3006628 1.4169323 -3.4484308 -3.217852 7.901374 -10.553674 8.537512 1.2237437 -4.381388 7.2221427 3.1032324 -0.7824546 -6.986788 1.024735 10.859788 3.6252937 4.6141953 2.6621134 7.056651 9.407891 -4.735665 -0.86477774 -1.4393623 3.521422 2.7900703 -2.4528425 -5.824656 4.027981 -6.5755296 -0.7885284 -1.3108058 -2.5876546 -10.38831 3.064886 2.8268423 -2.8904598 5.2195363 3.3503895 6.447022 -6.3612823 -4.3081536 4.691833 -3.9637816 -3.018641 -6.4036803 0.07824415 7.953532 3.025654 -5.9844856 -3.9450583 0.6023047 5.5186243 0.8697487 0.41559818 -2.0637121 -4.1922693 0.05098927 5.1849427 -0.23302972 4.351768 -1.4256191 3.3133671 -7.0510144 -2.114747 4.200509 -3.4368098 -7.5889087 2.2747931 3.6611533 1.6741726 7.5274863 4.6327295 3.2948759 -3.2050004 3.374311 1.4555585 6.491216 -0.7896869 1.3418711 2.8535848 1.3495286 -2.4215198 4.066035 7.018082 1.1818746 3.8038445 3.6271996 -2.548283 3.6158092 3.7457747 1.3449966 3.4680846 -1.5348071 -5.7244477 2.4986928 1.6886109 0.64532024 -2.09012 -0.8487847 0.073929995 2.837215 -5.547932 -2.8705392 1.5197016 -2.1132421 -6.36437 -1.5436659 0.103435114 0.8034903 0.81027496 0.08740943 1.5786972 4.990804 -4.349257 0.3449712 1.2170125 4.6975384 -1.2788584 -1.0997959 -7.4354324 -4.447483 -0.3693898 -4.2131767 0.9261697 -4.017252 -2.0443907 0.8292458 3.4163525 -1.185595 -5.10427 3.5771878 1.7475079 -4.759313 2.4635947 0.70333743 5.7381983 6.9684224 -3.2682989 0.057978377 0.46009865 -5.6990137 0.16182719 -6.686498 0.055734515 -6.117197 -2.0823042 3.4112403 -1.0336044 3.0712066 -0.74246 -0.36753 -2.3543627 -1.4987187 7.139675 4.456713 -1.1590712 0.00065404177 3.3668544 0.1421799 -6.413751 -11.346137 -4.0884337 -0.86012965 3.1551783 0.5065458 -5.4204063 -8.665558 -0.8482306 8.840205 3.3074338 0.89771813 -2.2425945 13.006747 3.0889957 -3.226407 -8.116826 4.2093163 -2.6891274 0.2896325 6.391655	(+)-phytocassane E is a phytocassane that is (+)-phytocassane C in which the hydroxy group at position 3 has been oxidised to the give corresponding ketone. It is a diketone and a phytocassane.
5324346	-2.3685038 4.1522207 -2.8628721 -1.4146326 3.0307415 -3.8302734 -7.9393144 0.98590994 -4.415643 5.5959263 5.246811 -5.676837 -1.0046217 4.8520226 -1.8856051 0.44647756 4.4167695 -1.0132501 -10.401688 4.907299 -8.1024065 -0.2718489 0.7220798 -8.514499 -3.4604092 0.9017151 -0.5242104 7.9728904 -1.8874979 -3.5328937 -2.4816186 0.57572186 2.7005308 6.194179 -0.14775172 3.1148849 3.7442641 6.047154 -2.5672302 1.1421279 -3.5375485 -0.5775559 -1.0622818 -1.9738592 -6.743003 -4.693997 4.3991957 -3.297612 -0.68612206 2.8137684 5.1974144 2.8649857 5.641518 -0.095986634 0.47104067 -0.46412963 -0.34412062 -5.5771537 -3.4865065 -3.5692215 1.6486497 -2.8599339 2.3597586 3.9782026 1.3785127 1.6907986 1.4268919 -1.1844424 2.507834 3.0508604 -1.7692268 4.1294336 -2.4403322 3.4744158 -3.8154292 -2.1000597 -3.0290813 4.311269 6.164644 3.0771618 1.7330016 -3.37214 -0.548033 0.8772859 1.1853049 -3.5819306 2.4526982 2.618454 12.059342 -0.67493916 -5.4877396 -4.2538705 2.0173576 1.4304507 -0.018324882 0.03561387 3.4677615 -3.1346843 -0.9033737 4.6146774 2.1925938 1.1856428 -0.9637821 -2.411781 -2.2386024 3.692949 2.2229674 -1.114326 1.7394602 7.992424 -5.9118056 -0.5347183 -5.658881 -1.812049 1.279433 -3.3287191 -0.5888407 1.9963717 0.0051253065 3.857339 5.4631143 -2.953545 -6.53613 -1.8725958 2.6130264 -8.83012 8.805907 7.7841105 1.3448607 6.6547556 8.307119 -4.7905126 -7.189997 7.739651 4.3766236 2.883299 -1.2452593 -2.0115194 4.9760914 1.9050642 -4.049753 3.1949804 2.0440233 5.5779247 10.312335 -12.297623 -4.8234515 8.747944 -9.023644 4.1367483 4.5568967 -4.23091 -3.3863382 4.088005 -3.3467376 1.5384429 5.9025216 6.677894 6.5283484 -3.5636683 -4.0386567 -1.7165763 -5.433967 -2.3798392 2.9605882 -2.765595 10.982564 3.506647 -4.878223 -0.37930498 1.8838099 1.8689046 6.403627 -0.17717762 4.5222363 -6.2530875 10.703665 2.5086067 -7.449912 -4.3164144 8.002264 1.7754164 -2.4048142 -3.6038485 8.0201 2.9356432 -6.1881185 1.7865314 2.8435616 4.2615027 10.573988 3.9298728 -0.7703573 -4.979463 -3.2088583 -0.94721377 1.7963171 1.5452093 -0.12758633 2.399112 -2.5909019 -4.0787897 2.6066241 3.491153 1.4698092 0.18206961 -2.7297206 -1.2384427 4.092138 3.2554474 -4.8834634 3.364059 2.8247645 -0.6366775 4.239638 4.386327 -5.731221 3.4289136 -1.6906382 -2.1891124 3.7915368 -4.301195 -6.031771 -2.9802978 -10.994844 -0.15635738 1.3413105 0.026402332 0.58499193 0.45697773 3.1010168 10.193879 -0.89136094 -4.1440797 -1.1888522 4.3701835 1.4620368 2.4287443 -0.64034075 -0.48179224 1.854553 -1.2105451 1.3767269 3.6527765 0.4295025 -1.542256 6.0170803 0.7773615 -5.011709 3.9339874 2.6226914 6.3896465 6.865694 -0.58309424 -6.504373 0.5340488 3.005013 -8.647432 -0.23450434 -3.9988704 -0.66686714 -1.2546064 -3.9660118 -1.4397308 -0.5231103 -3.6502442 -0.24153815 -0.102483846 2.168695 1.0636505 -0.9726376 -1.7003509 4.820943 3.7164085 12.040349 -1.756733 0.30902588 -0.75908595 0.12695965 -1.2896503 -7.9102974 -4.7082114 -8.29262 2.158146 6.3409 -1.8290955 2.0644267 -4.0725923 2.0085506 2.6299398 5.322053 3.0561852 7.4760923 -3.4391122 4.859733 -7.57698 0.73133945 6.544273 3.4545548 6.083241	Fluvoxamine is a 5-methoxyvalerophenone O-(2-aminoethyl)oxime and a member of (trifluoromethyl)benzenes. It has a role as an antidepressant, a serotonin uptake inhibitor and an anxiolytic drug. It derives from a (trifluoromethyl)benzene.
118796935	1.2989442 7.207671 0.1302804 0.9456665 0.9025837 -9.693996 -0.13625419 1.4899437 3.7772248 3.4181435 1.3042943 -4.436999 -4.197611 4.718585 0.84611166 1.0129783 3.3306544 -1.8789583 -12.37156 6.870208 -4.189964 -7.746398 -6.5511174 -2.0994658 -6.1646585 3.1825798 -0.18026029 4.032274 0.26208064 -2.6373885 0.5061885 0.3290194 1.9163165 4.9272165 9.334663 -0.1856592 -2.0757978 4.6690655 -0.397963 -0.9636873 -6.3745337 1.9438047 -0.981046 -0.26252756 -4.0272565 0.5942616 1.0268548 1.4248594 -0.9531949 6.6673303 4.0878096 -2.2757556 4.0313516 0.7305804 6.9730344 -0.5116461 -2.2106972 3.3249826 -3.8135567 -3.0807042 1.9727021 -3.9179974 2.508544 6.593975 -2.6149578 -0.43636638 1.049032 2.1976414 0.2925781 -2.334673 0.18118718 3.9917393 -6.281508 1.9127806 1.7681137 -1.8566732 -6.7577887 5.815586 0.42890048 1.4207549 -2.9912536 -3.9206905 -1.9934411 1.7144204 0.11094932 -1.4894056 5.9636416 0.26874137 5.6209116 -2.8358932 -0.4394784 -0.8048428 0.5519664 0.34839243 -2.2398357 -0.010650292 5.035158 -0.110727936 1.6013552 -1.9566199 5.769817 1.2991604 -7.1501207 -0.64627427 3.9557662 0.13357471 0.49175632 0.40216744 1.6073709 4.042784 -4.534529 0.03885725 1.2753421 -0.24378622 7.946791 -4.412943 -0.70182514 1.3741416 4.7046347 3.3121026 4.3620415 0.8109494 -9.849404 -0.10733836 2.1192744 -7.3553925 8.564855 4.802463 -5.441098 4.9014874 2.1371858 2.4452672 -6.070492 6.5895514 11.446367 0.7163245 6.1833305 -0.8475766 7.1533556 5.6834483 -1.2833065 0.31730005 1.0338364 2.0113463 9.670789 -2.7437832 -3.8769777 9.470996 -6.7450933 2.709686 5.8866286 1.949561 -6.537205 -0.009286139 -0.8420497 3.6829247 10.158853 5.2248936 8.117384 -3.1364996 -7.5121427 0.5294148 -6.34432 -0.3575732 1.1127673 -2.8817992 13.093817 2.9039476 -4.953882 -1.3563851 3.835956 5.4599004 4.4866495 -1.8284609 -0.9814339 0.15921296 6.0222974 4.908895 0.56287265 0.6869206 -4.5700855 0.37645906 -4.2827926 -0.84393734 3.2556126 -1.4826015 4.0796022 -5.2298813 1.5729605 -1.2096287 3.3755326 4.021605 2.2292683 0.38900876 -0.8743512 5.0968504 1.4668288 0.36431658 -1.4894872 0.27226564 -1.3778024 -2.1005 5.0001063 4.715668 3.9461482 1.2726405 -0.87790614 0.7576119 1.3952873 5.3411994 2.4563475 0.1834305 -3.1936395 -0.84914875 -1.4606131 3.3602843 -1.0349318 1.6459478 3.6756926 -2.6759307 -1.9766448 -3.2523746 -0.2636398 4.9066205 -1.8075228 -6.3824296 -5.4868584 -0.20094293 0.86446154 0.38031164 0.86593866 1.4370422 0.060463488 3.0298328 -2.2604966 0.4457811 5.6843348 -0.68085897 -3.607986 -2.1777794 -2.3358488 -1.5707304 -1.1952565 0.34811485 4.2489758 -0.42547762 -1.6309458 -2.6495745 0.6990786 -1.7165176 2.1693456 1.1046662 -2.23968 3.403308 2.9780579 4.6365876 -0.34382388 -8.653503 -2.4019804 2.211764 -3.458979 -1.651409 -0.042528417 -0.6698067 1.8601124 -2.086295 4.4351406 0.1534307 2.94484 -1.1434425 -0.4056828 1.6914003 1.0118762 -3.818493 6.9779463 6.176133 -0.94241476 -6.477119 1.6279448 1.8296053 2.555239 -4.5004525 -0.94244826 -0.56273156 3.0286963 -6.7183595 -1.3052949 -2.2702973 3.7730963 0.57068306 0.85442376 -5.904172 6.9606137 -1.4153315 0.79043007 -6.024298 -1.4339857 -0.47844014 3.6860433 3.096136	Validamine 7-phosphate is a cyclitol phosphate that is validamine carrying a single monophosphate substituent at position 7. It is an amino cyclitol and a cyclitol phosphate. It derives from a validamine. It is a conjugate acid of a validamine 7-phosphate(1-).
9543177	0.5728388 4.515487 -1.4549826 -3.1955428 0.4346387 -5.3567753 -3.5610716 2.7772722 0.35477936 1.6069739 5.3223624 -5.0628138 1.1671735 3.0165565 2.2200963 -1.6436137 1.5539117 -1.6539924 -6.5520606 2.7131324 -3.5418591 -5.378669 -0.9117275 -3.7223759 -1.2368679 -0.12313822 0.37056434 4.096537 -1.994467 -4.7901793 -1.0197234 -1.7837725 2.4767213 3.7668176 0.7168989 5.6177926 -0.8127709 4.202865 1.8983531 1.550995 -1.7879182 0.25594676 -0.17533846 -3.1044972 -0.46844307 1.081845 4.6977496 -1.9840121 -1.0242091 3.0353947 5.028718 -1.6141496 2.6280422 4.1760597 1.5731792 -1.233762 0.6445565 -1.0362796 -3.306672 -0.9970561 2.2783308 -0.36860287 0.83847535 -0.4323076 -1.8630605 2.2530956 2.9737575 3.6015518 -1.2069308 1.1258706 2.5798018 -1.012714 -3.2665563 -0.37233263 -2.8887918 -2.1729386 -2.863254 2.7070487 7.268014 3.2211556 -1.26019 -4.8898196 -2.031351 2.2838988 1.9909914 -2.7723253 -0.9316677 0.24357985 3.6740937 -0.094698064 -2.4637308 -0.9842534 -0.70525026 2.181277 -0.6585997 1.9299484 3.9502318 -1.623708 -3.2015002 0.4857493 -0.07105008 -2.3865237 -3.187106 -0.734869 -1.5345649 -1.1519363 0.2688039 -4.207193 3.2188454 0.7775239 -5.9474864 -0.47135562 -2.183203 -0.4193195 2.9932811 -2.3378153 -0.53467584 0.7650176 1.2340862 5.0939255 3.4292302 -1.5967126 -2.921621 -4.3072433 5.481727 -3.6358151 6.298607 3.659482 -2.0971727 2.1047008 1.3479391 -1.0763497 -5.950124 3.1553433 3.4613552 1.9365673 -0.9476978 -3.8023727 6.2344894 4.6748857 0.7921362 -2.4164977 -1.9719076 2.8846972 6.632836 -4.5843396 -1.5935961 5.3052797 -3.475503 -0.4153039 3.6878264 -1.9883872 -6.7940097 -0.40276957 0.3262031 -0.3048038 4.0421 1.1700351 1.2401724 -2.7106042 -3.561517 -0.54689544 -4.3165584 -1.6810784 3.5559115 -2.9851441 5.2550335 4.930536 -4.3814707 -3.285579 1.0736319 1.4713873 4.5405703 -2.0663338 3.2066884 -1.9330307 6.8249445 4.278326 -2.5201597 0.31970978 2.540359 -0.73567146 -3.633039 -1.3769542 1.265388 1.3322856 -5.291874 3.0793688 1.0296203 0.79698586 5.498519 1.6478829 -0.5200042 -1.5238456 -5.158869 -1.2264814 0.8494561 -1.2368734 -0.18841065 -1.9536116 -2.6674025 -4.8210506 2.1820476 2.233783 -1.753096 0.3360024 1.8293848 -1.927176 3.5556886 3.213758 -2.4373264 5.503692 0.105693154 2.7927265 2.3473172 -0.44692326 -0.8304596 2.012203 -0.4805785 -0.70613486 1.3440026 -2.9689975 -5.682021 -0.7674593 -2.9396966 -0.66615856 6.9821243 -4.036233 1.1295077 -3.5282826 0.43367487 7.4415665 0.16216642 -2.1470766 0.579514 1.7776572 -1.4661951 0.60533834 2.1141675 -0.16626754 2.7652318 -2.3492153 -2.3141327 0.393254 0.12047292 -1.5110993 4.7222605 0.35135806 -2.9059787 1.9838796 0.95373464 4.74731 4.743735 -0.9523719 -4.622592 -1.0394582 3.9839036 -3.3266542 1.625718 -5.9562764 1.5952132 -3.297556 -0.87588453 2.896708 -3.794663 0.5149279 0.1318402 2.7999618 2.0433815 2.1648762 1.432137 0.7520741 4.3578625 6.311035 6.3605375 -3.85324 3.814282 2.269918 2.4618568 0.16557899 -6.1682653 -2.754945 -1.7405103 3.2428617 4.285576 -2.897769 1.750819 0.23835588 2.1780262 -2.0416198 5.4927797 0.269793 3.720145 -3.5522592 2.4974408 -3.8672864 0.10278219 0.4810787 0.62088126 1.3457402	4-acetamido-2-amino-6-nitrotoluene is a member of the class of amino-nitrotoluenes that is 2-amino-6-nitrotoluene bearing an additional acetamido group at position 4. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene, a member of acetamides and an aromatic amide.
5280533	-0.42176017 1.343479 -0.69116277 -1.9467936 -3.5334435 -4.147565 -0.46156245 0.4284041 -1.7591362 1.5806787 2.226829 -3.634021 1.110993 -0.20062646 0.20339246 -1.1604625 0.9924446 -1.4052901 -4.292126 2.0524757 -2.1331823 -3.0084307 -0.560385 -4.4817276 -2.327566 -0.31140766 1.4966528 5.129378 -1.6910114 -3.5357788 -0.67812693 -1.4289585 0.08912864 3.625047 3.363142 3.1037617 -0.4433932 1.7578104 0.57412606 3.5739775 -1.1686107 1.4252781 -0.40372628 -1.6266369 -2.6086261 0.40382347 0.6359393 -0.02458316 -0.6631253 1.6175276 3.3396103 0.23398729 0.19160424 2.366072 1.2805533 1.1464036 0.601241 0.6726376 0.41442055 -1.8874079 0.2495119 -2.726225 0.97632444 3.8288765 -3.3098822 1.9714911 2.5954437 1.8632611 1.3921319 -0.7885185 1.7062235 3.787134 -4.6692505 -1.2544885 -1.9679345 -2.1118615 -3.9521425 1.6996245 1.382491 3.2346866 -2.0078778 -1.1898922 -1.5339705 2.6778738 1.9730614 -3.0138361 -2.795005 0.41207945 2.6119168 -0.08882193 -0.92533636 -0.6437742 0.5741987 2.781828 -1.1406759 1.5080683 0.9051773 -1.0619304 -2.377013 -0.37381095 1.6858503 -1.9936978 -1.9877659 -1.8450454 -0.8228916 -0.30499226 -2.7953877 -0.020756554 -0.6859113 1.6897815 -0.11578719 -1.517939 -3.489107 -1.5661635 -0.032752752 -0.8953125 0.47902417 3.6093073 0.7023683 3.0148432 0.53727376 0.09857975 0.3711589 -0.75629145 0.116099 -2.5476851 4.4465714 3.5845811 -1.751274 0.4600296 2.209962 -0.10360764 -4.7577195 2.021901 2.1839435 0.58485186 -0.9855482 0.16038662 6.201345 1.3734782 -1.3933581 0.22522192 -1.990515 2.135389 3.358978 -6.424162 -2.4762383 1.4894271 -0.40192765 0.24945354 -1.454339 -1.5993787 -3.4487224 1.9143243 2.4704633 -0.70584965 2.377834 1.5992049 3.0924938 -1.859354 -4.0283785 1.0470009 0.85055727 -2.3369138 -0.7964576 -1.6351331 4.8344684 3.6211953 -2.7481909 -0.2646038 -0.4422326 3.3032472 0.98794067 1.6009572 -1.2168118 -1.2464921 3.7817185 3.3970563 -2.5638266 -3.3132894 2.177087 -1.7859347 -4.079545 1.0643058 1.4069575 1.0979551 -3.5679967 1.0838032 0.12508565 1.1657778 2.9434896 2.9991024 2.5196579 -1.6648159 0.31772453 -0.15960412 4.242848 0.59526813 1.1999128 0.12784748 -2.2165434 1.1966896 0.3575984 3.4351683 -1.6534228 -0.9659863 3.1124027 -0.51415503 2.266267 1.1940821 0.39480102 -0.036573358 0.10109066 -1.0273687 3.2947183 -0.11124679 -1.8264414 -1.4624172 2.9347856 0.75941443 -0.53722966 1.9993219 -3.47649 1.9597833 -3.8338828 1.6205938 -1.0022523 3.444449 -1.4587474 2.0187511 1.6300058 2.9668322 -2.6454034 -1.2818601 1.3235501 -0.36551103 0.39114374 -1.1222124 -3.2021072 -1.7500591 -1.0475454 1.969125 -0.25592396 0.27128112 0.41510847 -1.6769708 -0.8364843 0.12077594 -2.9130669 -1.1256241 3.0939624 0.28432176 -1.0362161 0.92115885 -0.5630117 -0.58906686 2.1697884 -0.38663086 0.5918312 -0.20560059 -0.28719816 -2.8226645 -0.8725219 -0.5645502 -0.8752142 1.6551164 2.8283703 0.034884013 1.1543018 -1.7799041 -0.7498985 -0.70828927 1.5792571 2.8537264 1.6599159 0.5621662 -0.59752584 0.37508494 -1.1566364 -0.7978877 -3.9094377 2.1244335 0.6149584 0.28838685 0.6822397 -0.4849199 -0.20537515 0.24823509 1.0063806 0.9043851 4.5816073 -0.97626716 1.7248113 -2.566944 -1.5059544 -3.5566971 -0.32535413 0.015079021 3.0520897 2.0077157	2-isopropylmaleic acid is the 2-isopropyl derivative of maleic acid. It has a role as an Escherichia coli metabolite. It derives from a maleic acid. It is a conjugate acid of a 2-isopropylmaleate(2-).
5280906	3.2241514 7.343795 -4.900512 -1.027003 -4.1905856 -5.390947 -8.8747425 0.495263 3.284557 4.457766 5.185998 -4.4112363 -2.4088335 13.4132595 0.53472495 -0.21854316 10.349932 1.9067633 -8.281878 4.7938175 -2.4342065 -6.7185383 -9.714342 -0.6162533 -6.2409277 -2.177738 -0.5279126 11.614927 -0.022483755 -3.302733 3.0194147 -3.2194407 0.76688904 5.0430713 8.809861 -0.23268431 1.9151971 3.6002448 -4.576699 -3.7152023 -3.7964256 2.878966 8.458767 -1.5431352 -0.7605812 -5.9083524 2.6034982 -3.8590653 -0.2099455 0.71656084 6.9907207 -4.463984 4.7188997 0.46162537 -1.0746373 4.514036 -3.1587114 1.4458328 -1.9687996 -0.53620654 5.835058 -3.9740894 -5.466621 9.824624 -1.2652314 -1.8129687 3.5046868 4.5271688 1.5679713 -0.19360301 -2.6208913 -0.9893409 -1.3091631 -0.68110585 4.705265 -2.7601082 -2.9211657 12.56078 6.5760674 5.879615 -3.0001247 -2.6928427 3.58233 8.106615 0.98782516 -6.947914 3.6081035 -5.5328646 13.283799 -7.926724 -0.30443227 -0.75429195 -1.5855114 -1.0207375 -7.509792 3.9149344 -1.2600478 1.6199006 -2.974456 -1.568304 1.8810344 -8.749361 -9.015323 -1.2723131 6.6870713 5.0622272 -1.5910908 -5.3381977 -3.4562054 4.511001 -3.5693038 1.3242339 1.2768568 -2.1263065 9.264482 -4.5067067 -3.6149929 -0.7487288 7.4054465 5.7774825 1.5765096 0.9709032 -3.0377178 0.31831223 6.873443 -11.070373 9.859458 4.0027275 -2.541554 7.378238 1.8693116 0.90997887 -9.369596 2.850928 13.15112 3.2655056 5.128524 3.2032983 4.7531466 7.884064 0.26838753 -0.8862635 0.32683071 3.4613094 1.7137073 -2.8503637 -4.7458143 6.365352 -5.499692 -2.3786855 -0.2550265 -1.970683 -9.14676 2.8410826 1.6722889 -2.182693 4.8445735 3.3259377 3.5699594 -4.1805706 -6.321448 2.1792705 -5.1802087 -3.3730512 -3.7869208 -2.7798057 11.588429 3.2967129 -5.915609 -4.541463 -0.5676781 4.206931 4.390617 -0.6407416 -3.3193915 -0.7720629 -0.6699046 5.089858 -0.028865546 6.2455387 -2.1662586 2.9842117 -8.085811 -3.6227188 2.872717 -2.4305909 -4.0647755 3.2594757 2.5520954 1.4117247 6.077188 2.7355013 2.0590067 -1.7498662 0.49510798 1.5941004 5.905319 -2.4963639 2.1008115 5.382818 3.8320813 -2.273055 1.4803705 6.900197 4.8692403 4.4951725 2.9974575 -4.8685756 3.238839 3.7773438 3.6744945 -1.0538137 -0.16220868 -5.3458996 0.8174314 1.8879802 3.0401437 -4.154614 -3.7218876 0.4128449 4.888779 -6.1023974 -1.7577798 -1.7252738 -1.4635422 -5.702974 -1.0746325 -3.617351 0.8930576 0.62118506 1.37102 -1.2124995 8.166465 -1.3934705 2.7758098 2.0617642 -0.13730098 1.0121992 -2.1708806 -6.353908 -4.012122 -7.473727 -8.679274 1.4223033 -2.1201668 -2.8433738 1.5732269 3.6732082 -4.379017 -6.0354395 6.3969307 4.823951 1.2503749 2.1973124 -0.48663044 3.4204967 5.701241 -3.5441294 -0.7785734 -2.8588815 -4.7230024 -2.154142 -5.092345 -0.20383506 -7.1829157 -3.3074584 0.2177531 -0.72766745 3.239087 1.2794702 0.89008266 -3.1130228 -1.5128055 7.006486 5.5014925 -2.7697456 -0.29238224 2.4045224 -5.003091 -4.4640675 -13.915518 -0.62694746 -4.020043 5.59045 1.7767501 -5.382787 -8.918808 -0.56802183 6.554761 2.472278 1.0514691 -0.54478824 11.768454 -0.08602527 0.44552845 -10.058031 3.3671281 -3.7779078 -0.70054793 6.95843	Senecionine is a pyrrolizidine alkaloid isolated from the plant species of the genus Senecio. It has a role as a plant metabolite. It is a lactone, a pyrrolizidine alkaloid and a tertiary alcohol. It derives from a senecionan. It is a conjugate base of a senecionine(1+).
146014737	4.8647876 6.729855 -1.1072977 -0.20238301 -0.3770275 -2.8428144 -7.1903024 -0.27165902 -3.5026379 2.6158996 4.551224 -2.8061192 1.1694942 9.7316065 2.1727278 0.8529772 6.409534 1.5806328 -5.1305084 6.452303 -4.5159807 -0.89452666 -4.945038 -4.657006 -3.0668 0.22387996 -0.8785978 8.305905 -0.4076026 -2.116342 -0.40022796 -1.431882 1.3380587 4.140721 5.8771973 -1.305576 1.316715 4.2734494 -1.7085806 -3.3080015 -3.4248784 0.51787037 4.8017836 -1.7209655 0.6033914 -3.327243 4.3608484 -2.3780315 0.46599147 2.9946866 4.882345 -4.5511494 3.267717 1.4149555 -0.3245613 -0.61989135 -3.1574974 -1.389078 -5.201243 1.4322675 -0.33247545 0.044853657 -3.4917767 8.184115 0.12436123 -0.12880112 -2.8903592 0.7570933 0.66873336 -1.8980021 -2.7057898 2.773716 -1.6277006 -2.1599832 2.7744133 -2.5702455 -4.3509383 8.904446 5.3664837 5.3093 0.28869796 -1.8128554 1.3139437 5.0911846 -2.4912362 -4.8202224 3.0421772 -5.240372 9.467762 -4.1151915 2.4961157 -1.640037 -1.1555527 0.22473337 -2.5618527 4.476905 -3.37786 -0.4000543 -3.409555 -2.2766657 -0.19243127 -5.8671203 -7.279599 -1.7541063 6.366888 3.3737392 -0.42524058 -5.538666 -2.7997715 4.961585 -2.1868722 -3.302404 0.10840663 -0.35316634 9.123595 -6.0939856 1.7438624 1.1984032 5.304822 5.2998276 2.0951035 1.1418102 -6.8453918 -0.7646292 9.627271 -10.029294 7.9090614 3.1546574 0.60704166 4.768934 5.0839844 -0.21907482 -10.0774975 3.802416 8.347245 3.3800304 3.1827686 -1.7116772 1.6091377 6.584091 -3.012701 0.1630067 1.6762862 3.8642812 4.7536626 0.05576032 -1.9427559 4.104995 -4.5442715 3.511629 1.8306468 0.17773774 -11.386472 -0.8560404 -0.27458414 -2.6352477 5.2156096 0.91272146 2.9719272 -5.6894546 -4.81374 0.7262406 -6.0605407 -3.4680846 -1.0794382 -3.5332541 7.6299353 4.5723176 -3.7417212 -1.3314062 -3.1473284 0.56367064 3.1247568 -0.60249263 0.5755249 -1.3018876 0.59403694 3.6557574 -2.1221876 2.6851315 3.047767 2.4302993 -3.88069 -0.98018533 5.233123 -4.1859207 -4.0683947 0.5875286 -0.08928124 1.5200977 6.6554756 2.1415455 -0.29437628 -2.4638293 -3.317326 1.3489628 4.2937975 -1.4693533 0.3208242 2.233615 5.8014865 -4.923629 3.8851192 2.5237794 4.0629153 3.0365536 0.8249425 -1.2700412 1.394053 4.7590103 -0.39894795 3.5641692 0.80016774 -1.6113993 5.609853 1.9007177 0.58709776 -2.0904891 -3.2103107 -1.6541553 4.3142695 -8.697878 -2.6066053 -2.7621453 -5.856317 -3.7695174 0.37808076 -4.667087 2.1362145 -1.0330114 2.502917 0.96705055 5.429039 0.81448925 0.19405949 1.497494 0.8075652 2.3469875 -0.47486147 -1.2672633 0.29504097 -7.2197795 -3.4754417 0.9132293 -3.8433952 -3.2399583 2.7338934 2.1390402 -2.9272017 -0.28567266 3.3087525 3.999648 3.3315592 0.37239873 -0.15370196 1.9198533 3.655426 -7.3453474 -0.36879358 -3.5524423 -3.0601587 0.9116234 -7.397458 -0.43924248 -9.097417 -2.2368875 -2.2115843 -2.6539817 5.0434694 3.9365277 0.764907 -3.1889179 -0.7223244 6.1524835 8.53192 -4.706499 2.2860048 1.2380859 -2.3495932 -5.237526 -7.44776 -7.2977977 -5.1331887 4.7773895 2.0932562 -6.454873 -1.3782289 -1.8823506 5.6606994 0.41709587 -0.48068297 -0.25368357 10.20186 -2.2956963 1.6764069 -4.639355 1.6356617 -3.2333148 0.0954064 3.684858	Ibogamine(1+) is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogamine. It is the major microspecies at pH 7.3. It is a conjugate acid of an ibogamine.
5464344	-0.44638386 5.3562818 -2.345618 -5.635649 -2.4655373 -10.275951 -4.431534 3.952769 -3.449469 1.7474177 3.885714 -8.503284 -0.05818546 3.502802 -0.36115253 -3.1373942 2.9707887 1.5576386 -5.9434485 5.766169 -6.8158092 -1.8371727 -4.3665175 -7.9833846 -2.5224972 -0.9008887 1.8734316 6.966329 -4.5707927 -5.8344593 -0.75993216 -2.4136498 1.5944498 6.4385676 3.1077802 4.8341765 2.5475671 2.1269598 -0.83904165 4.7335997 -3.537162 1.9409178 2.7877445 -1.2970337 -7.9183164 -1.5298855 4.2687526 -1.1658692 -0.81638634 2.85824 6.6896405 0.56719655 0.82592916 3.4198112 -0.45199305 -0.7103492 0.21604726 -2.2140806 -4.201968 -1.691975 -0.13099661 -3.1683474 2.3923447 6.789751 -4.6073627 3.7627923 0.9840145 2.6771526 0.34188193 2.5256941 0.16957101 5.031702 -5.6436787 0.17321673 -2.3766887 -3.5262988 -5.1935816 4.4486504 3.796622 8.410742 -3.583303 -4.3255057 -0.35271847 6.6507025 1.0124265 -5.8183403 1.5243266 0.73963714 8.750658 -2.395288 -1.3435543 -2.5589616 -0.7021165 3.9824173 -2.3609622 3.776049 -1.4554384 -0.6948547 -5.9295483 0.39328516 -0.4359077 -1.8385382 -6.599528 -2.643437 1.9740001 -0.034797594 -2.1952577 -3.6162655 -2.937128 5.823007 -2.4957178 -5.3327193 -5.74773 -1.0731598 5.238592 -5.9173937 3.4361143 5.595733 3.465056 6.759628 1.1144009 0.29548872 -5.16477 -0.24984175 6.1202607 -7.687154 10.211601 8.980327 -0.35543013 1.7813588 8.243691 1.1508181 -9.3583145 5.773737 8.910649 0.8274524 -0.46910188 -0.37117174 8.36014 2.97042 -2.4157386 -0.98087776 1.8983272 4.930481 10.8342495 -8.360926 -3.669154 5.8825326 -5.2944283 2.0162635 6.195944 -4.8279924 -9.152582 1.4893782 -0.8419287 -0.85477257 5.663826 2.7947166 5.399073 -4.9496946 -8.095128 -0.09857473 -7.229957 -4.6862116 0.49057877 -7.039222 15.002589 5.494272 -5.871975 -3.1935391 -1.6663414 2.3159401 6.865279 1.8042283 0.7997891 -5.253068 8.083204 7.588331 -10.457954 -5.5184617 8.314411 -1.1807394 -6.902243 1.1074576 6.5133243 1.1563158 -5.030751 3.5334337 0.2877513 4.117015 10.538415 2.1275249 1.7413857 -5.0143266 -3.6762307 -0.18418606 3.4820986 1.3915509 1.0900626 0.46402073 -1.3114479 -5.9048605 1.4492131 5.029489 -0.4180022 0.7665345 5.7475443 -0.39023143 5.54819 5.2467155 2.0974112 2.300038 1.1800997 1.5912442 4.27626 2.8706417 -5.1811953 -0.8282691 0.37563366 -1.7442522 2.3879786 -5.525056 -6.625687 -1.1830367 -10.093838 -0.28225037 0.4990067 0.51747644 -4.6007037 1.4917445 1.5691168 5.3902555 -2.9413006 -1.3845165 1.7952098 1.7601788 1.6247175 0.6844479 -1.3181714 0.20270601 0.27688086 -4.525064 -4.8108506 0.15213127 -0.7380338 -4.8930073 1.883935 -0.028044475 -7.595221 0.70487404 8.071505 6.6473603 1.9946793 0.6584891 -4.4547043 1.0226188 6.1654067 -5.3531804 1.4051887 -3.3011212 -0.6359549 -3.9059894 -5.540229 0.9145735 -3.9395285 -0.54566514 1.0118759 2.392327 4.3741856 1.3105617 0.75374985 -2.8355794 2.1988037 7.518259 10.228818 -3.41346 0.106089324 1.4989465 -4.9505873 -2.732744 -8.954392 -2.7945378 -3.3452222 4.2035775 5.073978 -2.1226974 1.8436012 -0.22619712 4.688074 -0.7753623 7.522262 -2.0797057 9.083481 -5.3329983 -1.4097941 -8.114246 -0.1478799 -1.3320639 3.5837042 4.225041	Imidaprilat is a member of the class of imidazolidines that is imidapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of imidapril used to treat hypertension. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a drug metabolite. It is a dipeptide, a member of imidazolidines, a secondary amino compound, a dicarboxylic acid and a N-acylurea. It derives from an imidapril.
5497123	3.6723108 6.897291 0.9903597 -5.535272 -1.7906663 -6.985935 -3.943809 2.4816408 -7.739631 6.2567697 9.308172 -6.896761 3.7317464 3.124341 2.1650429 -4.3238974 3.765418 5.011196 -11.762602 3.814039 -3.5082092 -3.4477155 -0.9289356 -9.203572 -5.229746 6.0645895 3.6014433 11.810795 -5.4200554 -5.7945156 -1.4322785 -4.3755817 -2.5857327 5.5987964 10.626 6.9352684 -1.4983013 7.983531 -0.2695993 5.5480084 0.07265754 -5.9788465 -0.531136 -0.9056122 -8.07983 1.8422457 -1.0888588 1.4849805 -2.266305 3.1335158 6.3856254 4.6522365 4.8919973 5.231881 2.2088494 -4.1958737 -1.9724933 0.9548695 1.5084357 -4.6217957 0.2411271 -8.129805 -1.0445013 9.592414 2.808969 -0.7728951 1.966003 0.64472514 4.9683027 -7.5919104 4.75504 -0.22291967 -5.126271 2.446262 -0.8201952 1.1509619 -5.0929565 7.0051847 2.2675445 3.0710309 -3.92696 -0.63617426 1.1300575 8.886679 2.0513039 -1.2272589 -1.997305 0.039865933 9.222608 -5.598503 3.085622 3.5159023 6.915819 -1.4291912 -1.401084 0.59097004 -0.44378826 0.23000309 1.086662 3.1688297 4.1374483 0.85607624 -5.60675 -1.8224189 -5.8385453 5.4741716 -1.9392452 0.9249114 3.9501238 7.2272005 -5.4866314 0.94773936 -10.107988 -4.387809 -0.89272183 1.2230422 -5.2800145 5.4490924 4.6680994 8.810592 11.127715 0.86436397 0.47144282 1.2313087 7.054954 -15.978591 8.17028 10.696411 -3.8026714 7.267738 8.749225 -5.6721663 -3.8659403 2.0895295 6.8839636 -4.8730264 2.6273649 1.8306826 11.903226 2.5656517 -4.0266495 0.8662503 3.4520164 5.3927445 8.832976 -13.30256 -4.5140066 7.6316786 -6.566188 -1.0060427 -0.40495813 -2.0555062 -8.783592 2.8461282 -1.3540734 1.4803543 0.88185406 9.2471075 13.106191 -1.6065016 -9.973241 5.865506 -1.347424 -5.3895817 6.9592557 0.58267164 4.138513 9.206413 -3.3206127 4.780936 0.6353303 8.608023 -1.3365233 2.8819163 -2.4019034 2.0145178 13.012531 4.159062 -6.792335 -6.0716143 2.2994573 1.6767296 -6.9413333 -0.5528213 6.268044 3.820944 -5.410067 -1.3801024 4.0331287 6.7199783 3.7450433 10.723822 1.2997966 -3.3531926 2.2482243 5.5522614 6.282676 3.672682 6.1645274 1.3922657 -1.1993958 1.6088448 2.402659 0.70027405 3.431749 -4.9881797 1.0744541 -4.568395 3.3968563 -2.260072 -1.9515698 2.4112766 5.6443276 -8.510608 3.772279 -2.866626 -1.6381346 -5.2115507 6.5484085 -3.2196484 -2.4083865 7.527195 -4.4016094 4.5523543 -13.898359 2.880356 -6.973806 1.2077051 -4.467572 6.084113 4.1144795 1.9696922 -0.9943711 -4.6722846 2.7097595 -1.1501731 7.9311423 -3.241858 -6.9316754 -6.4577937 -2.8343356 -2.041016 1.3073671 -3.5472531 0.47359896 4.3060117 -1.650028 -1.6253481 -4.124832 7.6880836 7.5288115 1.7869214 -1.4376564 2.1030886 2.85685 -4.3312087 8.388676 -1.9185587 -7.9959245 -4.333475 3.70085 -6.1311264 -2.8575068 -3.3232856 2.5714083 2.205314 7.2542624 -3.5165737 7.1852264 -3.1971712 -5.4833045 -2.0813296 1.1152076 2.548736 -0.16787972 10.791119 -1.4476261 1.0961379 5.4972167 -4.9428587 -6.9631915 4.926985 -2.9527445 0.88341856 7.273333 5.0601416 0.30972716 -1.7764183 7.718149 5.7850356 5.8397484 1.5887265 4.474155 -1.4247833 1.7679505 -2.07773 1.9127988 1.7422885 4.1842175 2.7869947	(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13S-stereoisomer). Biochemically, it is an 18-C rearrangement and primary peroxidation product of alpha-linolenic acid, an intermediate in prostaglandin and leukotriene metabolism, and the substrate of the lyase enzyme hydroperoxide dehydratase. It is a lipid hydroperoxide, a trienoic fatty acid and a hydroperoxyoctadecatrienoic acid. It derives from a (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate. It is an enantiomer of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid.
91825606	-0.42517993 1.6155194 0.5785512 -3.3955872 1.3536521 -6.59236 -0.83696663 1.3415053 -2.128533 1.4084218 3.3588786 -4.679074 0.49503437 1.926087 -0.24799907 -2.554025 -0.7448677 -0.08004718 -8.491614 2.79357 -2.5370023 -5.900843 -0.33395922 -3.9900143 -2.3348093 2.5313098 0.4027245 6.2936554 -1.6104406 -6.7729425 -1.6281602 -4.798352 -1.058364 2.6809373 3.1144645 4.735463 -1.7486777 8.360229 1.7078172 6.42567 -4.0701675 -0.68695897 -1.7786446 -0.9598031 -6.917998 1.3642274 1.8584707 -0.55570114 -0.40131077 1.841136 5.1498165 0.3719521 4.041017 0.96675414 4.900097 -1.6261442 2.0373056 -0.254075 -1.3327832 -2.6000812 0.89255136 -4.533362 2.4713979 3.6568673 -2.3205922 2.722364 2.4332016 0.47800094 3.0703588 -2.425322 1.4772283 3.5651717 -4.7373624 1.881635 -1.3612646 -0.0039390177 -5.90144 1.2110131 1.0431383 4.7542157 -2.5228512 -2.4327574 -2.3300867 3.2180781 2.5678823 -2.091473 0.26785687 3.3472579 3.239684 -0.21415742 -2.5123718 1.0206782 2.4558978 1.5040358 -2.0599601 2.0059931 2.8352273 -0.65783656 0.1799754 0.1254982 2.4410396 -0.8726801 -1.7153295 -2.4125643 -6.539763 -0.50769156 -2.3247035 -3.7651198 1.6635603 5.705407 -3.9179254 -1.3005908 -6.4658585 -0.7398741 2.487031 4.0299697 1.247262 3.2159417 1.1172394 2.3953094 5.062452 -1.7559634 -2.1355069 -1.3961225 0.48336238 -9.837039 7.469351 8.735611 -0.9930408 3.425172 4.5450788 -2.2456832 -4.160093 2.4098845 3.5373507 1.9539288 0.46184975 0.24098937 10.161032 1.434662 -3.1965008 0.43517923 -0.4770379 2.9221494 7.6301413 -7.191491 0.16368055 4.105238 -2.6208394 0.5708933 1.9279068 -0.5556446 -8.28474 0.42943108 -1.2975738 2.9032326 3.508757 4.0512314 8.129493 -1.3575191 -6.218516 4.2003455 -1.6208847 -5.0870852 2.0397713 -4.416597 4.3540435 5.730228 -2.1913142 3.7796178 3.2993538 5.6919394 2.2085576 4.115202 0.5597028 0.5519524 9.952668 3.7765377 -4.0235324 -5.8524876 3.925702 -0.5422894 -4.73924 -2.6770928 3.5478308 1.3067982 -7.4225783 2.8690972 1.1888055 3.6892936 7.9874005 8.214893 1.5978328 -2.0455651 -1.4709568 -0.1177032 3.1367686 4.2869887 1.8445576 -0.77176803 -5.3550277 -0.6952609 1.1296514 1.7688112 1.4995592 -0.2796284 2.7772565 0.099217646 3.2946582 3.118861 -1.4024979 -0.020542532 -0.099881895 -2.094047 1.0249937 1.0754275 -3.450769 -0.9537251 5.169675 -0.04103686 -0.72003347 4.8569226 -3.9469645 2.8997107 -6.857839 -1.0369201 -2.4388282 2.8748295 -2.0690594 1.0877584 4.9399724 3.4144847 -3.7364361 -4.4417834 3.7020433 1.306398 5.814283 -1.086989 -4.8872213 -0.52556276 0.45961663 1.8043783 -0.011821106 -1.0350693 2.2701027 -2.3498576 -0.85934293 1.5640446 -2.5717416 -0.09474568 3.8096862 3.9742198 -1.642988 0.28228295 -0.24436374 -0.18420735 4.7539473 -1.3411568 -0.6190308 -2.809136 3.230742 -5.2475643 0.74068534 -2.8121057 3.2345123 2.3355956 1.2839357 -2.0382783 3.5243087 -2.0213592 -3.2656288 0.71098 5.4651933 6.0619226 3.7847815 2.3691926 -0.96964467 -2.198008 -1.4199052 -4.0070004 -3.1668904 0.04777688 -0.16171226 -0.026046082 2.3972623 1.0309905 3.7799022 -2.340535 1.5762476 -2.0531278 8.390815 1.4895688 3.798624 -3.863178 1.037537 -7.1736426 -1.4697618 2.734862 4.664148 3.947558	O-malonyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as malonyl. It has a role as a metabolite. It derives from a malonic acid. It is an enantiomer of an O-malonyl-D-carnitine.
62640	2.0244813 2.3967931 -2.485847 1.5522797 -0.53549457 -1.4868691 0.66134936 -0.20123914 0.7068484 2.6308603 4.336331 -3.9081824 -2.4829028 1.5339177 -0.026337773 -5.19581 -1.8014859 -1.8657004 -2.9437418 2.622344 -3.992417 2.5817196 -1.5449157 1.3100941 -0.5170752 -0.4293223 0.027034193 -1.0903275 -2.5386374 -0.43192884 -2.21456 -1.625545 -0.33299273 2.3719141 0.7492348 -0.35116225 -0.7727693 3.6472185 -0.44068408 3.7094944 -1.6931585 -2.5521874 -2.2524278 1.7635617 -0.10592674 1.5658075 4.9975433 -5.9979353 -4.439381 -1.1716671 2.837814 1.5954914 4.6183715 3.6378827 2.0303385 3.7680159 -1.4875001 1.1392143 -3.9254665 -1.4966828 5.755203 -1.0957493 -0.51820403 -0.5195638 -2.2848885 1.1209255 1.7624058 5.2639723 -1.5335875 0.6187484 1.5099027 -3.6068852 -2.7979672 -1.8487136 0.5992998 -3.3218913 -0.2862513 0.25069124 6.8340235 4.1071973 0.93107444 -3.7596147 -5.218192 2.089627 -1.9085677 -3.7408288 -0.11077684 4.8069067 2.799608 3.0474575 -0.8443834 -1.3751136 -4.823188 0.5883633 -4.2168574 3.1551943 6.3999476 -1.7442307 0.31527805 1.9193233 1.4727128 -1.4420673 -5.248223 1.760182 -0.83716017 -1.9073167 0.3299343 1.3454547 2.2903588 -1.9308499 -5.76543 2.7349753 4.979036 -0.5977763 3.9933615 1.7347102 -0.4891981 -3.5317614 -2.352087 1.9795706 4.760723 -2.2348452 -4.73198 -2.1888702 -0.78746194 0.68546 2.8805428 -0.8863374 -0.13261421 1.8582492 0.4144413 0.19923282 0.35110834 -0.093042314 0.42058247 -1.2922779 7.3822618 -1.3030797 0.74794555 -0.2716995 -2.536222 -0.40783766 -0.11899535 -1.1822066 3.729931 2.3894165 -1.8879578 3.250772 1.5336237 -0.29904568 2.684385 -3.1735244 -0.9744822 -2.267468 -0.7729723 1.8558433 3.4894738 -0.5431059 -1.7718903 3.834744 0.73178786 -0.16835085 -4.5203514 3.1186194 2.4689817 -4.133628 3.1991212 0.31278503 -2.974597 -0.6239708 2.1633284 -0.5345172 2.9082084 0.46425644 0.50526106 0.64437264 3.832775 4.510552 1.763227 -1.7089068 -0.09180692 3.7320762 -0.5036538 -3.2210398 -0.3042813 0.9365935 -1.566811 2.4537468 6.0275774 0.08885301 3.264281 4.653048 1.14008 3.5429847 -3.9493012 -0.45021582 4.7962737 0.030287042 0.15958297 0.97309595 -2.1623535 -5.7966557 3.9669633 5.620079 1.1201359 1.262992 1.3674891 2.2877965 3.42478 6.654107 -3.7490435 2.4079013 -0.5154983 0.96584 1.8453026 -0.9179289 -0.7580215 0.13970399 -1.1953896 -0.33383018 -1.5759338 -6.6275454 -0.6509172 3.5850935 -1.1021831 -6.016918 1.0300162 -1.5367707 3.6760309 -0.6102237 3.8330097 5.664728 1.0674431 5.0281563 1.3408016 1.5671207 0.9995423 0.8095802 -0.2538973 0.32611877 3.221229 -4.505564 -4.483127 1.6978594 -0.6088675 -1.3289236 3.9864652 0.44242033 -3.4010975 -2.2182515 0.3878336 2.3047607 2.6003077 4.4129376 -1.9583795 0.7995837 0.31939876 -3.7397568 3.7973518 1.0596557 2.7147477 -0.22865146 3.4156387 1.2171923 0.8054868 -2.4002478 -0.07745765 1.0730631 2.1235123 3.027382 3.2847373 0.94038725 3.3314004 4.6722236 6.5367174 -2.6220121 4.3483214 -0.6295638 -0.55894375 -0.79969054 -2.1996598 -5.0799856 -6.3411765 3.3331854 7.2876143 -7.0205607 1.4192162 -0.7400209 0.29996824 0.52205026 6.9347806 -6.286176 6.600948 -3.7306178 -0.773513 -5.543946 -4.222431 2.6511703 7.0753493 -1.6189595	Zinc sulfate heptahydrate is a hydrate that is the heptahydrate form of zinc sulfate. It is a hydrate and a metal sulfate. It contains a zinc sulfate.
3378093	4.000229 10.822332 -5.9461513 -7.31199 -1.5301688 -7.5001388 -15.442201 5.87831 -3.1299884 4.3558292 12.380237 -14.2475395 -0.63537836 20.80926 5.266839 -3.0096428 10.465484 2.2196107 -10.767927 8.087749 -6.9298787 -1.1172243 -7.46208 -8.507535 -1.2510682 -0.6465024 -2.832655 16.008034 -5.13947 -7.100933 2.5490065 0.54270935 4.9472766 8.770435 2.5661798 5.138778 3.7580528 4.926801 -0.8665351 -4.110954 -4.264527 4.630553 7.49354 -7.3148003 0.7374017 -3.8721714 13.207467 -9.51823 0.1694812 3.952966 8.911872 -4.312466 4.281519 4.752465 -3.7898393 2.5998418 -6.4557805 -4.626004 -7.9912395 -0.74263453 2.7178962 -3.5685573 -5.394004 6.354328 -2.9650981 0.43214238 -2.0015411 3.3318782 -2.0603778 5.2775826 0.770033 -1.0065415 -1.7898637 -3.3913894 -0.62903947 -2.8780727 -6.017909 16.058731 15.959924 12.217878 1.3523713 -7.186008 3.3439987 6.248109 0.28910804 -4.9320583 2.2066095 -5.1035767 18.093357 -9.879328 -3.9147835 -9.821718 -4.9101615 -0.67952394 -1.8013896 7.16275 -2.469063 0.3311026 -9.741488 3.0436213 -4.2115173 -14.848275 -11.133328 -1.9961412 7.9754896 3.3160508 -1.4559312 -9.7242 -0.7408432 6.861477 -5.1670403 -1.2882854 -2.7994964 -5.1036663 16.346088 -9.017393 2.9251134 1.6894746 5.5743384 12.499136 3.205131 -0.7552923 -7.4313188 0.010440946 15.1994705 -12.131984 13.414725 9.445741 -0.5622512 6.4431534 5.197429 2.6345682 -18.408937 4.5030913 15.265445 7.2637577 0.4321817 -3.6445632 6.3802724 12.489654 -5.00515 -2.1558712 0.410006 6.962393 10.10026 -8.621084 -8.094222 6.269546 -10.726711 2.7724798 9.389378 -6.519312 -17.35189 2.0412076 -3.324522 -2.864177 4.837389 3.0994315 2.3509283 -11.841383 -2.4090476 -2.5975635 -12.346075 -5.663071 4.0196443 -7.658519 15.752716 6.362008 -4.101315 -5.3831882 -2.083011 -2.5661867 10.934049 -2.8804224 1.9614987 -3.0657194 2.693397 4.6598873 -5.7218866 5.9313936 7.8812137 1.1003569 -9.098454 -2.8978999 7.6116133 -0.46440122 -8.579823 8.065995 -3.4055328 2.46283 14.275173 -4.829806 0.7253299 -3.6425548 -8.086868 -4.4325128 3.4741492 -3.8635952 0.12428805 0.7523737 8.149948 -10.558598 0.75031036 4.219809 2.7248192 8.279483 2.9299057 -4.8484106 8.901084 7.3463464 -0.8795087 10.03357 2.8634565 4.1254334 9.109014 3.6660612 1.7676113 1.9081563 -6.379638 -1.2697945 8.754041 -18.725348 -12.612214 -8.786716 -9.203207 -3.5218582 10.842598 -9.262883 4.2585235 -4.92919 1.3544455 11.195063 7.333795 -6.2769504 -0.9169953 3.8451478 -4.0871887 3.7003155 1.8251556 -3.188322 -0.018401168 -14.949514 -14.362988 2.3982527 -6.7697086 -6.510902 9.219373 5.190936 -9.923657 -0.29806834 6.2997327 11.317323 12.20038 -1.174182 -7.745862 2.4189534 7.54339 -5.652348 2.0483415 -15.8443 -3.8156319 -3.6209762 -11.140801 9.555928 -15.700372 -2.0542326 -5.350409 -0.2707434 1.8533336 8.282927 2.664367 -2.6360743 0.28039604 15.895551 19.277676 -11.521948 3.0400457 6.7494483 -6.047368 -2.815543 -16.662878 -9.934622 -7.3055553 12.610805 4.4793553 -8.70144 0.7612331 -0.8257308 8.745883 -1.0459355 1.5565503 0.11731702 15.358014 -5.625178 2.22255 -12.064668 1.8328121 -0.3220431 -1.3775935 8.772357	SB 224289 is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a serotonergic antagonist. It is an organic heterotetracyclic compound, an azaspiro compound, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a SB 224289(1+).
138911135	-2.5267248 11.576899 0.6341969 -6.262832 0.3849916 -29.717293 -7.162622 5.0079064 8.004904 5.387293 13.895534 -17.426525 -5.9162493 21.93775 14.678452 -3.0190787 12.232947 -6.333656 -36.896893 15.534539 -11.058169 -21.873547 -6.9724746 -13.6239 -6.6861095 1.2665964 1.8039649 17.350067 -3.368341 -9.298277 -0.4143309 -2.9294105 8.261227 10.7331705 16.825354 5.584427 -1.9307522 11.161812 3.6443202 -1.3653078 -10.591007 4.570329 -4.0060945 -11.21844 3.114582 -1.3503803 10.281723 -1.4694372 1.5980783 24.32576 15.220618 -1.8769737 9.315896 7.1866174 9.867888 3.1619303 -13.702044 0.92558426 -6.4598494 -1.1949058 -1.9751133 -7.8643856 -4.222224 4.27403 -5.3587546 0.7977913 5.6641088 7.068708 -2.0118775 -1.3797615 7.2304435 0.63430077 -10.246027 5.081801 -5.3191543 -12.608278 -24.565115 25.245493 13.0796175 14.553008 -5.5019403 -13.199291 -4.155965 1.9620227 5.6206064 -3.2716548 2.9928906 -0.8883887 19.445786 -9.790281 -3.1937175 -10.856772 -1.2360808 0.6745355 0.5876751 -3.2513595 10.393065 0.8881864 -8.246966 -1.0262605 8.241478 -13.21787 -20.90843 -3.5769255 14.246877 5.737321 0.0917369 -6.414726 5.637241 0.40627375 -11.583478 2.945535 -1.778622 -3.2573175 23.1635 -12.797359 -2.1369421 1.7832963 13.438242 17.504728 15.640332 0.59136754 -15.161566 -8.644605 16.624363 -26.29607 19.249163 15.523534 -16.631437 7.9066606 3.5068262 2.6993456 -21.542349 11.773099 32.226955 14.201008 2.1425495 -11.953915 16.641132 22.488287 -9.190953 -2.4644845 -2.0196912 10.331389 31.755177 -16.737305 -8.630452 13.487534 -16.803204 1.0476177 19.52184 -1.5671991 -28.118065 6.0235186 -6.5746827 8.26191 21.429632 8.261288 13.919092 -15.821951 -17.560738 2.9619396 -6.3674197 -5.372719 20.0825 -6.6043444 36.754547 13.567827 -11.540128 -7.1772447 6.639647 13.983268 15.2042 -4.921519 -0.37664092 -0.32167858 15.794885 8.623263 -7.1475873 4.4312987 -1.7155895 -2.832746 -23.425055 -6.6862416 4.242566 -6.793743 -7.9179645 -0.47387838 -0.15283218 0.43678612 13.293757 4.1695137 4.0388865 7.6266623 -8.83672 3.7350197 10.013168 -3.2905 -1.5883697 -1.501251 2.1272755 -13.728954 7.245337 14.810682 2.1073089 -2.261808 -3.2690644 -3.9010592 7.7321715 8.3478155 -2.4421408 7.436903 -4.0296955 -4.276219 3.371485 6.7989182 -1.7195139 5.182722 1.8465146 -9.603939 0.72446364 -11.916777 -10.693851 3.8255363 -11.774067 -7.8744154 4.4278193 -3.139008 7.500002 -5.820113 7.030492 16.59589 7.7989655 -2.303855 -9.463412 -2.192037 4.5711174 -0.39188522 -10.038913 -9.390344 -1.7091304 -10.801954 -8.574173 -0.8422368 10.59682 -0.50018126 5.631331 -4.870944 -5.591973 0.46808127 4.2574024 11.936139 -0.36844006 5.9489913 -1.486546 4.890738 5.2832985 -19.28513 -2.200459 -7.460789 -5.4647474 -12.877925 -6.191864 5.3090935 -10.593121 -1.1691442 5.120835 4.469092 7.4777074 5.842141 7.010186 -4.459977 1.6576331 18.283607 23.99592 9.258562 6.660544 3.1257975 8.652589 2.779174 -13.203392 -12.182686 -6.577339 10.53783 14.66013 -13.65763 1.3780773 -5.0613465 19.205187 7.6278214 3.6695383 -1.9433639 21.938238 -4.174805 7.624114 -17.07706 2.9160624 -5.9054713 9.694016 8.620641	Myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid ring of myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in Fig. S21 peak 2 of PMID:29967287. It is a conjugate base of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].
357	-0.7336149 3.0247974 -2.6463075 0.12835795 -0.45361483 -1.0949315 -4.965897 -1.3927372 0.15652685 -0.35714266 1.6161966 -0.064794526 0.043283105 2.1771066 1.0159258 1.5768905 1.4180868 -0.30196178 -6.6406856 4.129996 -3.6099691 -3.6639376 -0.54367733 -0.87245977 -1.9512793 1.1849364 -2.213853 3.0774271 2.5100806 -2.5115683 -2.1487389 -2.6429524 3.5618 4.2398887 1.8842307 2.6875968 1.4060298 1.0752052 1.2185335 -0.20814595 -2.7360177 -1.9934524 3.4742186 -2.567837 0.016579747 -2.5024004 2.0406787 -4.581726 -2.3215275 1.5049075 2.7791338 -0.58057505 4.8706293 0.46002752 3.3071113 4.2066746 -4.0065775 -0.6637581 -3.1730459 0.23143551 1.0548837 0.10351391 -0.14576522 3.7970548 -0.8900659 1.520031 1.2681572 4.096437 -1.2518196 0.21867368 0.35272968 4.668364 -0.17822124 -1.8001308 -0.34875837 -1.1767759 0.95664877 2.8033605 4.0818515 4.3043475 0.71281004 -0.71797687 1.7851442 0.79954535 -0.36568284 -2.3583531 1.3434663 0.4646875 5.2605305 -0.45395005 1.0417084 -1.4221945 0.4044672 1.3894309 -1.6277657 2.9315474 -1.6002356 1.7540743 -3.6823497 -0.46039656 3.5117018 -1.4697653 -3.9887924 -0.5212378 2.6004272 -0.18122557 0.5236116 -0.3009596 -1.4517299 2.0888386 -0.9270507 -2.1753538 0.15792483 -2.3507853 0.80321926 -0.4572635 1.1922239 0.98077327 -0.20933162 0.7615715 1.4375739 -4.2489433 -2.8409526 -1.4971551 1.5303067 -2.1109104 2.6272116 0.6949929 -0.16223931 0.59531343 2.6524384 -1.3871338 -4.601122 4.1010566 4.682661 2.7187898 1.7361699 -0.6545777 2.2594116 1.0105163 1.3597121 0.9037219 0.28051406 -1.0969061 2.2799928 -4.0392957 -2.8262212 3.142137 -2.5594232 -0.97781456 1.3245504 -1.4279847 -2.2074459 0.3388836 1.7857528 0.16282596 4.678087 -0.64602274 -3.3213155 -0.77917635 0.373395 -0.11999073 -2.7784753 0.43644023 -0.5565466 -2.828055 6.6901083 1.2689452 -4.186093 -0.75723684 -1.7037493 -0.055592313 2.9285302 -1.6767013 2.1484752 -3.2704828 1.063889 -2.7226398 -0.51030505 0.744807 1.1686618 2.5911958 -2.2681227 -2.3762653 1.780755 0.11480084 -5.3272133 1.9889953 0.05531098 -0.41336468 4.5506506 1.3980883 -0.5584694 -0.43666208 -0.56114066 -0.7789443 2.8299747 -3.2978027 -0.29827005 -0.41190106 2.1570175 -4.28547 2.5142002 1.0286223 1.4413463 0.5631859 -0.54837644 -1.5621208 1.7037734 0.45349872 -2.9081795 4.436559 2.5507462 -0.7481141 2.4366388 0.30566895 -2.781484 -0.1339435 -1.2115273 0.22530907 2.7995105 -5.538376 -0.8119308 0.6294275 -0.67332566 -1.9770728 -0.27453518 -5.853768 2.4788876 -1.1232942 3.2023754 3.237346 4.2224026 0.022228941 0.6858443 0.94151306 1.4488386 0.61282283 -2.223435 1.7077259 -2.250209 -3.564777 -0.6506 3.6239586 -3.2705507 -1.8024395 2.9334426 0.3560964 -4.0258055 -3.2769525 -0.2635513 1.7722698 1.123558 -0.03495144 -0.5827255 -1.2365333 2.1803918 0.22910205 1.4795587 -0.44447377 -1.5639973 2.1901212 -1.3537887 0.5942999 -3.0354307 -3.3568351 0.25911373 -0.17660782 0.7843829 0.9855331 0.6784787 -1.7288855 -0.52669066 2.9801733 4.475183 -3.959935 1.3877013 3.9465306 -0.7218653 -0.7174622 -3.8911405 -3.2116058 -0.5820383 2.7999973 0.45151776 -0.17161667 -1.5698394 -0.21303035 -0.13545874 -0.12423426 -0.29787707 1.6709462 1.3327985 -2.5990849 2.9139767 0.33728075 2.7868788 2.8121586 -0.8656419 0.65490055	1,3,4,6-tetrachlorocyclohexa-1,4-diene is a chloroolefin that is cyclohexa-1,4-diene substituted by chloro groups at positions 1, 3, 4 and 6. It is a chloroolefin and a cyclohexadiene. It derives from a hydride of a cyclohexa-1,4-diene.
15950376	0.005883172 5.204505 -4.215031 -3.6135454 3.6885843 -5.3230443 -6.9696503 2.6929076 -4.4087934 2.0039325 5.308705 -6.21911 1.6895254 8.958937 3.7633584 -2.2409155 2.390933 0.37478024 -8.381106 5.0978656 -4.325646 -3.833629 0.6350742 -5.7464604 -0.5226955 -0.7177931 0.03924409 3.4760027 -1.417696 -2.8853393 -0.1646079 1.5149766 3.129432 5.5222692 0.1147773 4.5237937 2.1008263 1.5268991 0.53125536 -2.024974 -1.47705 2.903985 1.1527516 -2.6791022 -0.46221852 -1.3295861 8.474934 -4.924875 0.39570266 3.3248785 5.188402 1.3777794 3.054214 3.130095 -2.874022 0.8484412 -1.9545442 -4.0387487 -4.099059 -1.3464222 -0.49757996 -0.2651552 0.45806545 1.3125725 -1.9600121 1.1999635 -0.5676269 1.3029131 -2.5912943 2.6594133 1.5828251 1.7349617 -2.157714 -0.39855728 -3.7427266 -1.7286935 -4.868804 6.365998 8.336327 5.602838 2.452307 -4.181629 0.70098925 0.89273566 -0.6876602 -0.7685355 -0.013235006 -0.8247406 8.512373 -2.8221557 -5.0064964 -8.421724 -1.2743285 1.2370764 1.5640014 1.9704325 1.478079 -1.3699741 -5.3096275 2.783792 -0.6071637 -7.2399445 -5.031486 -2.383694 3.9173281 1.1945202 -0.7268033 -3.3391297 0.7154793 1.964918 -5.071275 -2.2284365 -4.1734223 -3.2801516 5.6901283 -5.561124 3.1702707 1.8107057 -0.05181192 6.763841 4.44986 -3.6476934 -4.9598536 -1.6289861 8.1452875 -5.0442204 7.434389 4.871415 -1.5498278 2.2483363 4.0894675 0.23323001 -8.452454 1.734596 8.188215 2.66954 -2.398963 -5.665204 1.7412646 5.253484 -2.4167583 -0.8823442 -0.5406686 4.136129 8.212459 -6.175487 -2.7239566 2.6343265 -7.2578197 1.7027053 7.506629 -3.8405108 -9.135547 2.9192348 -2.919708 -1.8963563 4.109246 1.1070001 -0.5711694 -9.112112 0.3192469 -1.6840172 -5.3002 -1.6766862 5.7782745 -3.4829862 8.927897 3.1986492 -0.41549778 -3.5862 -1.1636057 -2.0663881 8.725317 -1.1791726 4.5302315 -3.0252528 4.0314612 -0.569917 -3.9301164 2.3592527 6.7066126 -0.80736285 -3.8232963 -3.032442 5.1607485 -0.6114346 -5.9941425 2.506473 -1.2571762 0.01736512 9.91213 -2.7950897 -0.9924822 -2.0949652 -4.383423 -3.604114 1.8439996 -1.7015296 -1.8899041 -1.7806666 4.025917 -7.8550296 1.602114 1.5867445 -1.341191 1.8879786 -1.6177647 -1.5545423 7.345763 2.3384926 -2.3314903 8.496275 3.4869246 4.7255173 6.43607 3.9166722 -1.9154373 3.6110625 -4.3455358 -3.3621314 3.2820477 -9.914686 -6.705668 -4.6209083 -6.681677 0.24874783 7.9865355 -4.15778 2.4882934 -3.889154 1.3165789 9.559948 2.2027392 -4.3441133 -2.4942803 1.6918178 -3.5422761 1.9562293 3.3372495 -0.53074384 2.1703265 -5.9351444 -3.1245236 1.447775 -0.4717069 -1.2692753 4.448449 1.0202315 -3.407776 3.191601 1.0751352 5.9291873 5.4040704 -0.2195637 -5.705585 -0.10433772 4.1372924 -3.8326204 2.1718683 -8.115999 -1.1622777 -2.6713161 -6.831244 5.217824 -7.4506116 -0.18795666 -1.6968102 1.6535006 1.2521019 5.84228 3.044133 -0.010476932 1.9593555 7.6259336 9.739299 -5.8473887 4.6297293 4.780635 1.098668 -0.23325485 -5.5827413 -6.096117 -2.8083186 7.689297 2.9743748 -1.9781947 4.2633557 -0.79307973 2.9022262 -1.6294184 1.8492328 0.43842426 5.539709 -2.0211272 1.5682821 -5.8776183 1.0802217 2.7858613 -0.30066797 2.091575	Flutemetamol ((18)F) is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by 3-((18)F)fluoro-4-(methylamino)phenyl and hydroxy groups at positions 3 and 6 respectively. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is a (18)F radiopharmaceutical, a member of benzothiazoles, an aromatic amine and a secondary amino compound.
91828252	-0.0623271 11.568876 -6.241047 -4.1390347 3.0509427 -8.547474 -12.784679 6.0048466 -17.550251 11.615228 12.694461 -11.490172 5.159675 9.277388 9.78355 -9.178231 2.289989 1.7087681 -15.162751 7.374743 -10.537809 -2.7921982 0.032893978 -11.312142 2.3075697 2.0812373 -5.99961 10.424508 -0.6453231 -16.543907 -2.8110216 -2.7531917 -0.8518894 6.335355 2.14727 5.8691974 2.751547 8.707987 3.497451 -0.5024929 -5.438232 2.0981038 3.4008646 -11.006887 -2.5357203 -2.770795 13.471254 -9.361341 -4.504037 5.5146966 16.003712 -1.9918038 7.755517 7.225785 -2.9538374 -3.0609746 -4.77104 -13.721427 -10.667441 1.7731516 1.0581256 -1.8377529 -0.88227797 5.4657683 -0.65766954 8.742943 -1.3575845 -3.1133196 -4.5033712 5.4555755 -2.4071102 0.4439584 -6.11787 3.5165265 -3.2583866 -2.31418 -3.5789008 9.870194 11.750489 9.5696535 4.9678335 -4.6415753 2.4765384 2.5617025 -2.318661 -4.106217 6.785793 -4.838433 14.121623 -1.8969786 1.9625283 -9.331266 -1.3347999 -1.0126684 2.7898483 3.838011 0.3670746 -2.390694 -6.5394855 0.18862772 -7.9907055 -8.275625 -7.3326616 -2.2846665 4.3192935 3.6289384 3.9229867 -8.84807 0.24327216 6.219569 -8.011661 -5.0663705 -12.272226 -5.6787734 9.617802 -1.592499 7.8889475 6.380798 0.033115476 10.1705675 4.8733826 -4.2617655 -7.2917233 -1.9697846 15.607556 -14.353395 8.455385 11.9575405 3.9877126 5.7506447 16.444445 -2.2952487 -16.183678 5.9543962 8.967869 8.001399 -3.3746479 -10.361716 0.83657324 5.649515 -6.821981 3.8869894 -1.1733984 3.1294205 15.155434 -10.502476 -0.9403697 1.0243202 -8.6794815 4.419612 15.98469 -14.245955 -21.259888 6.113519 -6.1647816 -3.961645 5.8230376 -0.5292785 2.4564748 -13.028464 0.01946263 -2.460977 -10.119176 -2.4277804 13.558741 -3.187957 17.71127 10.686789 -9.28259 -1.7001275 2.9024134 -0.71017027 10.078297 4.770242 7.513889 -8.402462 11.108045 0.2462872 -14.869384 -2.3377204 14.406717 4.248284 -11.833372 -4.5610933 6.0783243 1.5559642 -17.831131 11.06657 -3.7774417 0.9253251 10.58833 -1.1470842 -2.9185925 -0.41184133 -7.250563 -7.541676 9.23977 2.164292 0.07414901 2.2210307 3.1376264 -20.806211 0.639472 4.5783114 2.9882991 2.1492462 3.3185775 -4.1313167 8.454007 6.8905053 -6.95067 19.071775 11.182037 1.1176112 12.443032 2.5760503 -5.8498545 6.345647 0.6244038 -6.40468 3.626109 -17.932665 -11.529354 -4.4760203 -15.114748 3.8546615 12.124279 -5.2206364 6.495133 -5.9464946 6.528849 18.139238 5.1947174 -7.2509384 -0.7035511 3.2898338 -6.1273136 -0.040255837 4.317445 -2.97708 -0.6362066 -7.4346113 -4.595213 3.2494345 -8.838662 -8.070974 10.476143 -0.8664321 -12.762754 5.6522555 4.4737253 9.156994 12.028202 0.62772954 -4.2344704 -0.70357907 6.2707334 -3.1296682 -0.8115394 -14.233405 -0.33639127 -1.1407646 -13.296231 4.61532 -7.292268 -0.763245 -3.7637858 -1.9641021 4.4423747 11.909351 1.8614948 -4.189631 3.9547334 11.520199 17.91658 -11.253979 4.6987505 11.587516 6.1796427 -3.5137682 -12.268844 -14.681229 -6.3139844 15.986438 7.978236 -0.8160781 11.1649475 -4.2071924 5.2798343 1.5298275 1.4089756 6.073318 10.878323 -6.299463 6.6077476 -8.010572 6.714435 4.14322 1.362811 8.392389	Night blue is an iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a night blue(1+).
766745	-1.669903 2.7337034 0.2448284 -2.2540028 -0.9841798 -6.326865 -5.5186357 -1.9663212 -2.477141 2.0623043 9.201555 -6.214743 2.9502478 7.7859535 4.223218 -1.1234096 2.927518 0.19043306 -8.187988 6.225321 -0.6538912 -1.4411954 2.0179706 -5.0997553 -2.7722566 -1.4869051 0.4831115 8.146569 -1.5089524 -2.3454244 1.7470727 -1.6291274 1.5717243 3.5728257 2.6047206 3.223784 0.7867795 2.4463918 1.8465332 -0.30354193 0.25593594 3.4247801 -1.2835255 -4.696718 2.3921328 -4.9243064 3.3713515 -4.166686 1.2134963 2.0447989 5.1697087 -1.5244763 0.7993545 2.299471 -0.023478232 0.49547747 -2.12326 -1.5263684 -1.782684 -1.6789207 -2.967131 -0.2822383 -2.7522507 4.3156457 -0.260748 -1.2590785 0.80722666 -0.2573628 2.361012 0.117334224 1.5784348 0.5728905 -2.157668 1.6020424 -2.1815944 -1.74567 -7.413126 7.573518 4.5090976 6.7484684 -1.1530886 -3.345263 -1.0385091 1.0626073 1.6911608 -1.7745659 -4.835574 -3.5900373 6.960969 -1.914967 -2.1234024 -2.4042866 2.5642536 1.3165108 2.0092485 0.47875157 2.2381525 -0.640975 -1.6918999 -0.6401957 0.880456 -4.383396 -3.5151591 -2.415383 0.30471134 3.4212308 0.7169433 -7.524936 1.9829694 2.157526 -1.7233204 -2.3470938 -5.677003 -2.0776894 4.6985044 -0.7940876 1.0436505 2.6671176 0.61427444 1.7733068 4.0185585 -1.1477077 -0.15688407 -0.6416013 5.121222 -7.620315 4.907256 3.1503587 -3.0385177 2.0267107 1.8076309 -0.43726182 -6.441353 2.1734626 4.325138 2.902057 -0.47942358 -1.5266871 3.2636747 5.2007737 -2.0928714 0.45711806 -2.2726512 0.42326635 6.2310557 -7.341358 -2.17549 1.3901203 -2.3146408 1.7759169 3.1319528 -1.3602694 -7.517754 3.1549246 -0.3152854 2.6684096 1.6697736 0.34983414 3.971035 -5.31327 -5.132138 0.4553601 -0.09334716 -1.5585113 6.7921524 -1.8848847 5.809676 6.366258 -3.7428634 -1.1747607 2.1623378 3.8615632 2.32512 1.0104046 1.9634475 -1.1858844 4.0680337 2.410054 -3.7452743 -0.7291795 3.7068162 -0.8373445 -4.396796 -2.1344326 2.6142654 -1.8610514 -5.920674 1.543532 -0.34115228 1.0095822 1.7098498 -0.87516683 2.6378233 -1.4437592 -0.728733 0.9512046 5.05123 -2.4416394 1.8758317 0.6023742 1.3776282 -1.32952 2.1661136 2.647815 0.5194568 -0.4406872 -0.4545114 -0.63011307 3.7711995 1.8057092 -2.0798197 2.602443 1.618781 -2.2172666 3.1457329 0.6449442 -0.9674147 1.794186 0.92923254 -0.68679386 3.3633883 -2.147575 -5.1891713 0.8950582 -4.18348 0.43688768 3.3089254 0.48020738 -0.29991534 -1.3056833 3.080058 7.514335 -0.6953604 -3.3151886 -1.2073994 0.18527777 -1.8653203 -0.65158534 -2.5034938 -1.4781188 -0.2696335 -0.977605 -0.1652548 -1.1443746 -0.16845755 -0.12710735 0.34605017 -0.31162718 -2.6160514 1.1282585 -0.3694337 2.8915956 3.074652 -0.7107965 -1.6791668 -0.7103404 0.8445223 -2.4626667 0.2520007 -3.3559735 -1.3720006 -4.2357965 -4.0612507 1.3800292 -2.8872192 1.0249168 -0.45550013 1.070767 -0.03734279 1.4806291 0.30806518 -3.9511032 1.7256426 4.6375933 3.8381543 -1.6228864 2.3698854 3.9542606 2.7552524 -0.26730558 -7.8330593 -1.5273961 -5.601089 4.9150147 3.5689406 -1.0486037 4.9581203 -0.6515439 2.8545582 -0.09782112 1.2059488 1.3012401 4.604228 -2.475759 1.5028988 -2.7374609 -0.7807111 -0.74878 1.6682317 5.5775156	Methyl-3,4-dimethoxycinnamate is an alkyl cinnamate obtained by the formal condensation of carboxy group of 3,4-dimethoxycinnamic acid with methanol. It is an alkyl cinnamate and a dimethoxybenzene. It derives from a 3,4-dimethoxycinnamic acid.
21579664	-3.1140745 2.4418857 -0.26369593 -2.5855875 -2.9088964 -6.496404 -6.5683107 0.8770712 0.19588068 3.3484879 8.8236265 -7.8275375 1.279303 10.417274 5.884037 -2.6289756 4.7620068 -0.49206156 -11.833229 4.0683937 -1.1311817 -4.2068186 0.7098913 -6.7718554 -2.109996 -1.3253155 -0.34811237 10.943663 -2.5698304 -3.3139455 1.1263461 -2.2631557 3.8441415 3.633615 2.510075 4.113558 0.21860299 3.8450396 1.9046164 -1.110239 0.8153997 4.2985888 -1.5559657 -8.21575 2.1421573 -4.784689 4.784137 -3.5889328 2.2817678 5.2899437 6.9795847 -3.328504 3.5696118 5.243866 1.4417818 0.70232743 -2.97662 -4.190905 -3.2605338 -2.8261495 -3.409886 -1.9083345 -2.6514516 5.265871 -1.9071465 -0.23217034 2.4936135 0.57733667 2.9094965 2.7317245 2.8448787 0.42336822 -3.8598335 1.8803196 -3.2487776 -2.149726 -8.866895 10.410441 6.4954867 6.0763063 -2.434122 -4.240022 -0.59680647 0.9743159 3.128596 -1.3778753 -2.9265144 -2.315939 9.747487 -2.6239426 -2.8721719 -3.476757 2.2615857 1.317988 2.035016 0.28576332 3.8269327 -0.30931365 -0.7556516 -1.210551 0.44324493 -6.401038 -5.5969124 -3.0695584 0.11666112 2.924177 1.0939854 -7.1308613 3.109655 2.376855 -3.2813628 -1.2488569 -6.673744 -1.4344923 5.490176 -2.8408072 0.48094717 2.0470316 2.492414 5.934263 5.4400806 -0.065036654 -0.7548361 -1.2886794 5.576691 -10.064418 7.6152086 5.762394 -3.8332484 4.3473463 4.156639 1.2693985 -8.817603 4.5954256 9.579763 4.6425023 -1.4405401 -0.28277493 6.6661634 8.687461 -4.4328465 -1.701828 -3.8320978 4.687691 9.062892 -11.3585205 -1.3766803 1.3468404 -5.964493 1.0883644 4.037543 -1.5159205 -12.156252 3.7039368 -0.67625856 2.7890272 5.79948 2.6588473 5.4405103 -7.8318973 -7.5940366 0.8776631 -1.8626155 -5.255561 7.87787 -3.1336954 8.171695 7.695959 -5.936821 -1.0887084 3.1027353 5.8278255 4.5595875 0.4338068 1.2656666 -2.629283 6.597086 5.1691985 -4.622926 -0.61685836 3.6535244 -1.0239005 -7.6817894 -2.6258447 3.7395148 -1.017438 -6.747481 3.8404706 0.4229331 0.71681273 3.420507 0.5837822 2.7255714 -0.40156698 -1.9573281 -0.8362859 4.639111 -2.1013336 -0.51262933 0.29022944 0.29881993 -3.204403 1.6994374 4.877339 -1.1566671 -0.42421496 -0.40506595 -1.6738467 4.0183687 2.6420848 -3.4959717 3.660045 1.59915 -2.5747473 4.030438 1.9392246 -0.83463526 3.70988 0.92575693 -0.6198073 3.1434746 -2.9302926 -7.1171885 0.005409792 -6.872641 0.5000701 5.654867 0.106010914 0.065690994 -3.079197 3.8910851 9.452805 -0.30552387 -4.7576184 -1.855527 0.7063169 -0.28469846 -0.20814568 -3.2690992 -2.6360133 1.6244105 -2.2506325 -2.7349389 -1.260313 0.9441626 -0.7331697 3.357594 0.3315349 -4.3151712 0.786777 1.0392452 3.2797804 4.8490224 -0.48801434 -3.2630687 -1.5742059 1.6937205 -3.9795632 1.09823 -6.032535 -1.1396208 -6.489214 -4.476066 3.8467736 -4.627939 1.6656126 -2.6961567 1.9691907 0.1072386 2.8290431 1.4494978 -4.566051 2.2296934 8.558018 8.577379 -1.1612293 1.9497201 4.141552 2.8877344 -0.33065253 -10.5873375 -1.8163464 -6.7501874 5.0500154 5.2986035 -2.4200034 4.326084 -0.29211766 6.3116612 1.5427704 3.490087 1.965261 7.4372606 -2.9743865 2.8228307 -4.6488214 -0.039834023 -0.8515793 1.7277983 5.7060695	4-senecioyloxymethyl-6,7-dimethoxycoumarin is a member of the class of coumarins that consists of coumarin substituted by a senecioyloxymethyl group at position 4 and methoxy groups at positions 6 and 7. Isolated from Crinum latifolium, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is a member of coumarins, an enoate ester and an aromatic ether. It derives from a 3-methylbut-2-enoic acid.
7948	-0.30888385 0.6691392 -1.1845554 -2.1948173 -0.5402669 -2.180979 -2.3481116 1.8247952 -0.58795273 0.95195514 3.0339456 -4.280176 1.7286488 5.5934296 3.011479 -0.46643877 2.1180115 -0.818545 -4.437204 1.5070318 -1.1033611 -2.6803012 1.1890883 -2.3981326 1.0859967 0.2703451 -0.041973323 3.4636836 -2.186197 -2.2257876 0.08130461 -0.4501958 1.2840929 2.9048007 -0.7760458 2.3405416 0.4232391 0.9849342 -0.22060248 -0.9831862 -0.7494824 0.90272087 1.0811024 -3.9851232 0.51333284 -0.8843064 3.892102 -1.8540612 1.8462747 3.9216719 2.1942039 -1.6208377 1.2515237 1.4798353 -0.45362052 0.76423514 -2.5068524 -1.9008402 -1.2477428 -0.0014928281 -1.1688613 -1.1203828 -0.46324018 0.4981415 -0.48283356 -1.0353881 -0.14577143 1.0264986 -1.2362589 1.2130283 2.249524 0.6647532 -0.7359958 -0.82689404 -1.508875 -1.4065199 -2.4438298 3.2189453 4.2489047 3.191795 1.9011775 -0.6496036 0.3928473 -0.18339597 -0.14238669 0.022968374 0.37042168 -1.3970388 4.0781603 -1.8023131 -1.79367 -2.1191623 -0.20364489 -0.13523677 1.2032565 1.2545183 1.3335646 1.7724842 -3.0209126 0.56828094 -1.0292085 -4.4233794 -2.6298685 0.18456782 1.4935564 0.27898908 -0.457471 -2.8942971 1.3338664 -0.5988624 -1.5587924 -0.5324807 -0.7583313 -1.2557375 2.1219246 -1.8076432 1.8290677 -0.71784806 -0.2892704 3.0749009 1.1844639 -0.13301732 -0.8543956 -1.5941411 2.9711921 -3.1228154 2.2422528 1.4977249 -0.44389632 0.5790578 1.7751615 0.44734073 -3.6816473 -1.3214228 3.1868494 2.0652838 -0.4529754 -0.44337425 2.2462213 3.8967013 -2.4241216 -0.63600117 -2.6406355 0.48115543 4.296212 -4.3274717 -0.8867885 -0.2217386 -3.1597743 0.97207487 2.779073 -1.9682804 -6.8744907 1.1162746 -0.49235126 0.3005855 1.7359277 0.65530086 0.044786192 -4.0322075 -0.7811186 -0.4343451 -1.4660052 -1.2614447 3.0066514 -0.84565055 3.0667071 2.417499 -0.5378998 -1.546397 0.03257519 0.24370867 2.47088 -0.13233626 0.7752445 -1.6375463 1.5723708 1.9465666 -1.0888498 1.1545604 2.5150597 0.79763585 -2.9414349 -1.0751654 1.2242504 -0.66914964 -3.2562914 1.8697634 -0.9362478 1.772348 2.2290792 -0.061013535 -0.63984954 -0.11770121 -2.4078684 -1.6658497 0.011102229 -1.6045043 -0.56602913 -0.8981943 1.0781004 -2.9528737 0.8174772 0.72544575 -2.2589126 0.011913642 -0.28483698 -1.5136327 2.3231907 1.9758358 -0.071954995 3.49445 0.05004047 0.51722014 1.364744 -0.0020721555 -0.2760538 2.4703784 -0.08606293 -1.7272569 0.63231546 -3.5806384 -3.6560092 -0.85098195 -2.9377105 -0.6557586 3.4568875 -1.7496736 0.29008532 -2.9434252 2.2401235 5.5488925 1.46503 -2.3774328 -0.88107204 0.42439994 -1.3998864 0.90898967 1.4607407 -0.9761556 0.265537 -1.010285 -1.6060814 0.51859397 -0.5796691 -1.2398278 1.6541708 0.20876832 -1.6740861 0.37164795 -0.39160204 3.4013305 1.5717165 -0.3502164 -1.6999266 -0.43450516 0.77572757 -0.6038437 0.16756144 -3.2846663 0.29310822 -1.3016202 -2.875422 2.3585913 -4.19793 0.7594806 -0.41736618 -0.12161995 -0.8294326 2.6873899 0.7394669 -1.4958477 -0.058280468 3.9763443 3.2127552 -3.2239885 2.1182623 3.5810332 1.2515829 -0.39736855 -3.3170161 -2.5178406 -1.8911426 2.967926 2.571351 -2.315411 1.4958159 0.3443261 2.8515544 0.6282425 0.5106197 0.55847406 2.694293 -1.5608709 -0.15717767 -3.1853504 0.88784176 0.023608 -0.0701568 1.3801005	3,5-xylenol is a member of the class of phenols that phenol substituted by methyl groups at positions 3 and 5. It has a role as a xenobiotic metabolite. It derives from a hydride of a m-xylene.
72392	0.49325317 7.587248 -1.3403871 2.4234102 2.025952 -13.929882 -2.5850337 -0.6663822 6.023908 3.7122223 -1.9791329 -5.1695933 -8.500485 4.7657695 0.9422203 0.74516493 3.8477807 -5.2957754 -19.143026 8.906626 -4.384569 -10.960362 -8.196293 -2.771251 -7.1041617 5.1160765 -0.8812355 4.214154 1.2157494 -3.351184 2.064322 -0.084162384 3.3668473 8.803773 14.273297 -2.833719 -6.9816422 6.769335 -0.04153622 -0.41447997 -9.320394 2.5258763 -0.13006309 2.4474914 -4.03952 -0.5090864 -2.3074086 4.5757647 -2.008875 14.455895 3.2593021 -3.5842142 6.062428 -0.24282414 9.053709 1.1497748 -3.093642 6.227959 -4.111234 -4.011055 1.8078995 -4.524461 2.4659724 6.8023424 -5.591752 -0.7459924 2.5644944 5.8032336 -3.056637 -3.6650493 1.0249078 5.8927646 -8.911949 1.2212713 0.82865894 -4.957662 -10.302334 9.559951 1.5018721 3.9838085 -8.238689 -5.746937 -3.5046575 5.0683103 3.482728 -3.4102933 5.9108334 0.55543995 7.805483 -3.74778 -0.7787589 -1.0638126 -3.208358 2.5208805 -3.4842725 -2.9581301 4.391848 -0.040653646 0.4591261 -1.9893744 9.212922 -0.41122255 -9.168581 0.99978095 9.707768 1.6349802 1.107647 0.5126661 0.1334879 3.4166691 -5.491848 3.6942675 2.8761559 -0.47107357 13.576714 -8.690669 -0.235956 3.76 7.7047544 6.258439 5.27877 0.8245281 -12.098848 -1.2128992 3.1590333 -12.77888 13.656256 4.8479047 -10.424018 4.816725 2.8609412 1.7412903 -7.34109 11.741313 16.97837 1.4588242 4.5290704 -1.975067 8.143319 8.4921875 -3.019143 -0.66699976 2.880627 2.3111112 14.424239 -1.5436782 -7.8831906 14.795462 -10.318133 2.614465 8.056925 4.072583 -3.2737439 1.4366225 -1.9836042 5.8716474 15.931286 6.4971805 10.817957 -3.8350258 -11.621973 -1.0745404 -6.928413 0.42955437 2.6962585 -3.1628673 20.464718 5.3464904 -5.791213 -2.4254797 4.532553 6.2428217 6.117463 -3.18521 -0.14650336 1.0588828 7.042788 7.1585035 -2.10221 -1.9984019 -8.708312 1.5747197 -6.542184 -3.3151493 3.5336003 -1.7307094 4.755962 -9.691294 4.968837 -1.1038243 4.865867 3.526126 1.3320546 3.8069003 -1.832043 7.0344586 -0.30446145 1.245916 1.8473889 1.0543885 0.18955107 -3.4132774 5.126096 7.1020956 5.974056 -0.21662459 -2.1929612 1.0071989 -0.20874126 5.4556303 1.460155 -0.017316967 -5.526209 -2.0145254 -3.0623617 7.309358 0.36771336 -0.11851487 1.3075516 -4.620211 -1.1226492 -4.553131 1.1256633 7.6533723 -4.18583 -9.496248 -10.240247 -2.7054815 2.5767493 4.0302405 -0.13755155 2.161675 2.0600917 3.8409815 -1.8252321 3.8507268 9.521326 0.030453645 -6.290479 -3.5946295 -3.5345683 -2.957747 -0.8626425 1.6072046 3.9698713 0.020117953 0.0041512996 -4.8521676 -0.4599146 -2.3531828 2.2066498 1.2839599 -4.9590435 6.892891 5.5067554 7.995789 -0.14783354 -14.121944 -1.7546283 3.2289119 -5.3670335 -2.3728652 0.6192353 -1.9726678 3.672546 -4.168439 7.2180204 4.8421717 6.6847315 0.67335206 -1.1095535 1.6081532 0.3586455 -2.1848342 10.3245125 7.8599873 -0.011391342 -6.339946 4.0957446 4.6076627 2.9319139 -6.871602 3.0471244 -0.3610149 5.397721 -9.003128 -4.4540496 -1.4907055 5.8266325 1.0901349 2.5537822 -7.744734 12.418789 -0.5724554 2.3689609 -11.492911 0.49464998 -2.4468603 2.7682629 2.2506118	Neamine is 2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group. It has a role as an antibacterial agent. It is a 2,6-dideoxy-alpha-D-glucoside and an aminoglycoside. It is a conjugate base of a neamine(4+).
68911	1.8798738 1.9137654 -0.0021920055 -0.9077551 -2.735099 -4.901858 -4.521721 -3.320511 4.540912 4.700404 3.1375499 -1.3150768 -3.876042 8.549558 2.7222939 -0.7035927 8.466478 -2.0549102 -11.434669 5.358057 -3.0522733 -9.399792 -8.421974 1.7017385 -7.692346 1.2749169 -1.2415107 10.181085 0.3952014 -5.518775 3.303706 0.26166886 -0.7160592 5.1361675 11.024037 -2.1435642 -1.5030073 6.3367915 -3.8837202 -2.9958465 -4.7389083 4.8522635 6.7618985 -1.980398 0.89191705 -5.6172943 0.75350016 -1.721738 -0.31013298 6.9451714 4.685572 -4.842081 5.638943 -2.2140718 3.507567 6.521354 -3.1206229 6.220345 -2.3578014 0.53489095 4.7304764 -5.253923 -1.9489331 10.412274 -2.5665557 -2.6249242 3.0680447 3.9220986 3.3526227 -3.9330227 -5.3102465 1.1262673 -5.7593856 1.1277362 4.2693105 -3.669983 -4.3849 8.659653 0.8505739 4.7754493 -5.7581973 -0.41867912 0.16142353 5.583731 2.4715862 -6.280863 4.4662156 -4.5645356 8.372427 -3.6002553 1.8180236 0.4003943 -1.8712397 1.0055367 -3.301426 2.6605372 0.19216698 2.419198 0.43431833 -2.7398787 3.4675183 -6.774879 -6.544985 0.6691922 6.6735063 6.26134 -2.6296072 -7.267954 -4.1352396 5.240531 -5.144714 3.0082738 3.631453 -0.9404557 9.610709 -5.389458 -1.152909 -0.16495898 5.9251833 4.718357 1.425034 3.5078127 -3.4821122 -0.9297762 6.9716077 -13.21513 9.913229 2.5326142 -5.6429834 7.5803146 0.4254025 2.2822862 -8.813284 7.514462 10.857327 1.6934749 4.7569804 2.5899644 6.6344366 7.927617 -3.517897 -0.64782345 0.063298404 2.2082644 2.6139681 -3.6077268 -4.762664 7.272864 -6.6349893 -1.5650302 -1.9661341 0.5544553 -5.0287433 3.2301834 2.0818114 -1.0777256 5.5528727 4.411125 6.720251 -4.3950276 -7.1951733 1.0190552 -4.4080405 -2.728908 -4.0130744 -0.6098872 11.527309 4.7397466 -6.568354 -1.7976308 2.4820876 5.75377 1.3451585 0.643604 -4.7881117 -2.0554864 2.0623538 6.6927147 -1.3626041 1.4137444 -5.718217 3.5852897 -6.648655 -0.52823126 3.1498098 -0.46636534 -2.4096057 0.1475257 3.3824337 1.3910558 4.394179 3.0761805 1.9797373 -1.2327651 4.6488843 0.1963584 5.1496696 -0.8887622 3.3859375 3.6563945 2.1040535 1.4769547 2.8149738 9.423018 4.345207 2.1323292 2.0159988 -0.17626745 0.1711297 4.058141 -0.023496456 -3.3475008 -4.5267286 -7.638305 -0.43230268 3.539084 2.3967404 -0.82023525 -1.6505758 0.7712044 2.648698 -5.850852 -1.1588141 1.3637626 -0.047107235 -5.462895 -4.495994 0.52721405 1.501706 5.349244 -0.21907184 -0.4720229 4.7383413 0.045469746 0.6288581 1.6673706 3.1159594 1.8933927 -5.698994 -7.5282187 -2.6863074 -1.1161476 -4.7047005 1.1383684 -1.2657254 -1.469138 0.39327332 1.2343801 -2.6341789 -6.7700896 2.809847 0.9118811 -2.1049268 4.3048425 1.9112103 6.9666147 2.963149 -4.4130635 -1.1677676 1.6249964 -6.848166 1.6627696 -2.3429592 -0.27449888 -2.6929202 -4.198626 -0.5342937 -1.4228234 4.931755 0.1926646 -0.8614003 -4.0202775 -2.4071925 2.0862708 8.092161 -0.057155777 -1.453075 -0.1526761 -2.1122165 -0.93721116 -7.4870763 -2.518015 0.4106899 5.451761 0.96767575 -6.163808 -9.750298 -1.8208215 9.185537 3.1423063 1.6569192 -3.1811788 12.714911 -0.8089057 -2.0759807 -9.925221 -0.044166513 -3.8320296 0.6046876 5.065094	Artemether is an artemisinin derivative that is artemisinin in which the lactone has been converted to the corresponding lactol methyl ether. It is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a sesquiterpenoid, a cyclic acetal, an organic peroxide, an artemisinin derivative and a semisynthetic derivative.
987	1.1293488 5.910644 1.8321071 -4.029589 1.2503102 -7.187896 1.8002067 5.527165 -1.322257 5.7713976 6.7456403 -2.694396 1.9354377 -1.5894269 0.27873856 -4.770443 4.1609755 0.12722555 -11.291254 5.994745 -8.98683 -8.220809 -5.693445 -9.001978 -6.656982 3.905618 6.047567 5.774872 -4.881901 -4.705947 -1.547459 -1.1676196 1.4460846 9.327901 4.746632 6.335561 2.9778666 7.696721 -2.1525817 6.3457146 -4.6870337 -0.95672005 -3.1056347 -3.6352262 -8.253744 0.9171847 3.3785455 0.3720159 -3.341512 3.5885737 6.9286613 2.6639502 3.7017646 3.8935776 7.2342443 0.32120377 3.3239005 1.7747914 -1.1768742 -5.5517993 3.3015347 -3.9508414 7.463599 6.7782187 -0.9035337 -0.56244063 3.737373 0.19880533 2.6464636 1.6950581 -0.46189743 6.0734887 -9.472515 4.3070426 -0.036559965 0.3786781 -6.158248 -0.52068186 2.4984078 2.2063181 -4.2762504 -4.28287 -2.752994 3.3880026 2.693055 -2.4009187 3.7026064 4.5327253 6.558467 -1.11546 -1.929593 0.7529961 1.851787 4.801576 -1.470725 1.2000656 6.1539397 -0.4358716 2.8874521 3.4873135 5.496891 5.4035215 -2.0875595 -1.5148555 -1.9034685 -1.9306164 -2.5947034 1.5762516 2.9928071 10.214443 -7.4995375 -4.0425844 -6.123359 -0.22558984 2.22624 -0.62646383 -1.1493702 0.44799066 0.1225678 5.219791 5.58957 -1.1755413 -7.496519 -0.814989 1.4192393 -7.9247565 7.860265 5.9946804 -0.11957648 9.505931 6.9185877 -0.9607748 -6.50321 6.3838634 7.933259 -1.8328999 0.9357237 0.83513284 12.97635 3.8204756 -3.5558538 -2.765929 3.125805 7.3988647 9.982316 -12.491663 -2.9399095 8.496371 -8.9709425 2.5864553 4.181326 -0.19592024 -6.276201 4.2265134 -3.2748623 1.632369 7.646855 7.604548 9.757856 -4.673558 -5.722857 0.062138394 -7.3622518 -4.586178 4.1043043 -3.2084963 8.584678 4.2515445 -7.6599326 -0.91481835 1.9257821 7.016122 2.302418 -1.3380116 -0.42372102 -3.3303883 13.5087385 7.6825123 -5.342062 -5.0506825 4.0795364 -3.2530756 -3.370156 3.218822 6.14109 1.9163289 -0.07876551 -0.49609703 2.4137316 1.6625382 4.899698 6.9882717 1.9479618 -2.998435 -0.8751358 4.31996 4.5506954 0.917376 -0.55380374 -0.6624359 -5.2611713 -3.4509175 6.0199385 6.0271635 -2.3310392 -0.42439622 1.1198592 2.0903668 3.5920353 5.1529207 2.9329512 1.9879524 0.080217056 -1.3502618 2.7426686 4.1563 -6.316653 3.2185538 6.622347 1.4827418 -0.27304557 3.3084526 -2.815812 4.6587033 -7.568151 -3.7300656 -3.3713136 5.607453 -1.7256829 0.88494736 -0.99902594 4.1336975 -6.437503 -3.1089842 1.158803 0.7600907 5.502066 -1.4655749 -0.5201963 -1.1209416 4.4339733 3.6225855 1.2142645 -3.2938197 5.0317464 -0.48218 -0.2652758 -2.9942582 -2.0246255 2.5899527 7.6158004 4.1060214 1.7596039 2.004089 -4.295643 0.7107537 4.0986276 -6.88517 0.6361515 0.6434983 -0.27778956 -4.9479685 -2.4412265 -2.8755548 3.4365706 -1.1808302 6.4564176 2.2477186 6.7269964 -6.023118 -0.38761383 1.922668 5.808566 -0.37302703 7.098387 1.6165586 -4.2373157 -4.039133 -0.8279106 0.23820332 -1.3676642 -0.5973474 -5.6339183 -0.051865935 7.708585 -2.5372205 -0.3657865 0.096427016 5.390284 -1.26861 9.263801 -3.6794147 6.8350067 -1.4143671 -1.3667059 -9.1652 -0.66251713 5.5897837 6.690168 3.8758767	Pantetheine 4'-phosphate is a thiol and a phosphopantetheine. It has a role as a cofactor. It is a conjugate acid of a pantetheine 4'-phosphate(2-).
4075158	2.2835588 1.9648361 1.406188 -4.809731 0.8073169 -2.9623344 -1.6907127 4.1015105 -3.9447374 2.3990588 3.6137989 -5.45606 0.7432861 -2.7485197 -2.0889595 -3.7748725 -1.340692 3.0188644 -5.007549 -0.815418 -4.3568254 -2.8790143 -0.23616804 -8.740025 -1.0249531 5.3563046 0.7193609 4.984611 -3.6199129 -4.1524353 -0.4033529 -4.4012313 -0.13169979 4.2437506 3.7693236 3.4409025 -3.1806815 9.439797 -1.2576722 6.338711 -2.2257528 -6.1486163 0.38411427 -1.1411029 -6.477148 0.34344396 -1.7696497 1.6423352 -0.59309536 3.6367795 4.954469 2.2531805 4.0748787 4.6996994 2.996704 -4.2404428 1.9236748 -2.075217 0.17175847 -1.5470855 -0.89798075 -6.8133955 0.3619541 7.598362 4.1745105 0.32885578 -0.48086113 -1.2928277 2.4481783 -1.6831931 0.19557525 -1.1979659 -3.3546393 2.8372715 -2.121898 -0.27703243 -0.27036846 2.8069863 0.2699075 0.47098383 -4.036904 -2.4526775 -0.107014336 4.1970787 1.4359937 -0.15563226 1.5088823 2.7554502 6.199314 -3.237596 1.3556906 5.402564 2.9417186 -0.55765027 0.04843214 -0.33181053 1.2293133 -0.21368873 3.4005666 4.527633 3.483632 2.521144 -3.2111757 -0.6103617 -6.5697565 3.721 1.3989879 0.2949578 2.3691328 5.7602096 -2.9649625 3.975774 -5.2886233 -0.98607516 0.9458414 -0.48000097 0.42601222 1.8379178 3.9321544 5.7985363 7.980121 1.7836723 -4.6286497 -0.9794736 1.6684102 -8.621002 4.0357194 6.3452196 1.6272763 3.4378002 7.557195 -5.039583 -2.784645 2.4670496 3.9255912 -0.96984535 3.6138353 1.6222782 9.274429 -0.59152806 -4.2410445 0.97636175 -0.032316238 3.8225508 7.0962415 -9.463429 -3.1692278 6.7972093 -4.3159356 1.444658 1.755112 0.14548473 -4.800473 1.2147291 -3.448825 2.0426793 4.3414073 6.323536 8.968482 -0.08076156 -7.215887 1.812819 -3.678174 -5.251422 4.909287 -0.5091873 3.371627 6.1796336 -3.4467492 5.054606 2.6248577 5.5040164 -0.91140264 1.085725 -1.3428135 -0.6269626 8.300332 3.4330254 -7.088856 -8.881346 1.9396551 1.0507356 -3.0223167 1.3825092 4.758277 2.4345489 -2.1118503 1.019523 3.144993 6.4264 2.2161531 8.621498 -2.2664645 0.0069160163 -1.8774471 0.94395244 0.7180319 4.898243 3.2709117 0.40540534 -5.3878155 -0.8550392 2.3555295 3.364476 0.30672845 -5.2336516 1.0108463 0.7659705 0.23133412 1.0980817 -3.349151 -0.7745261 3.415129 -6.043681 1.3422908 -1.5159079 -5.6479387 -2.2115984 5.090901 -1.8053393 -2.0969098 3.5967276 -3.9547827 3.484437 -11.8960495 1.1101382 -2.2721539 0.081457764 -5.017481 4.1072006 -0.49980956 1.1188406 -4.219745 -3.1472037 0.90995675 0.6970355 7.704045 -0.17986149 -2.0840025 1.4327005 0.14905854 -1.9999139 1.8139921 -1.5314599 2.4161081 1.4178596 2.3592389 -0.7021293 -2.8983605 4.141331 4.5001554 -0.69624007 -1.490777 1.4995178 0.7296215 -1.6433005 4.3255935 -4.6141553 -4.4113894 -3.8377557 1.7191129 -3.9759903 -0.20896956 -2.9414883 3.2420518 0.57093066 -0.0753088 -4.9238763 5.3398113 -2.0180552 -3.8101685 -2.2580075 2.9041078 2.94285 0.061961196 6.1323366 -1.7757673 -2.5392032 3.5292807 -3.0822723 -3.9331012 -0.92234826 -2.1588843 -2.546589 5.7352824 2.4379625 1.5796173 -0.76234853 3.9409873 3.2117586 7.182212 2.276742 3.9214804 -0.2154793 1.8893303 -5.289446 3.4098105 -0.21344641 3.7043126 3.723681	Tetradecanoate is a long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 14:0, a 2-saturated fatty acid anion, an omega-methyl fatty acid anion and a 2,3-saturated fatty acid(1-). It is a conjugate base of a tetradecanoic acid.
3476	1.0869794 5.5008264 -3.878279 -7.6702895 -0.5934559 -6.9872804 -8.545773 4.8558292 -4.409221 4.99539 8.688797 -8.373724 1.2283242 8.143728 1.6071668 -5.0698104 6.3514476 -0.12805663 -10.942209 7.149986 -10.100608 -5.5594354 -5.1934695 -9.570979 -3.0258265 -0.1020959 4.5195746 12.830843 -6.6310606 -6.5703 -0.376228 -0.9060179 -0.05413899 9.757315 4.384276 6.79835 1.4575021 5.5832543 -1.0609995 2.574863 -4.2914 1.6159716 6.3692284 -0.9838422 -5.931814 -3.5747068 8.617977 -4.732227 -2.843696 6.7126594 8.80121 2.2953506 5.260146 4.5738173 -0.006488666 1.8336545 -0.5486963 0.3929338 -5.1042604 -2.4389896 3.8123121 -1.99276 0.17403641 4.569466 -4.809278 3.2322094 2.2688882 3.4682326 1.0105178 2.0855012 0.6751169 0.9281095 -6.506191 -0.62509334 -2.336973 -4.74553 -6.9467616 8.957746 10.366427 10.585385 -4.0255666 -6.2335663 -0.39979523 7.8226595 2.4209058 -5.1534786 0.5475405 -0.81873864 14.525188 -6.413439 -2.2632563 -2.3417122 -2.468031 4.974544 -3.0525053 4.971718 3.0372314 -2.0698068 -5.6929827 3.2682843 -0.95408493 -6.0047994 -11.834011 0.12019099 5.35834 1.0202681 -3.6531312 -6.857426 -2.9531877 9.368552 -10.14691 -1.9048418 -3.2015162 -3.6534548 7.330566 -6.11294 4.2072964 4.337622 2.001062 11.682544 3.4653354 -1.943943 -5.478801 -3.551229 9.369478 -9.941529 13.783941 5.116175 -0.6381501 9.029861 10.729195 0.4801612 -12.715388 7.8808846 11.525763 0.35133427 3.5917914 -1.0131217 10.140669 9.904446 -4.420544 -2.9567902 -1.1803986 4.9468565 9.232471 -8.259305 -6.611469 10.227344 -8.659148 0.09742284 5.7798696 -4.237272 -8.036857 2.1351342 -0.3691696 -4.7392535 7.198823 2.8798914 5.920703 -7.799268 -8.6120205 -0.7541463 -11.530268 -3.7622 2.6426735 -8.064756 13.084751 6.1615334 -7.3341546 -3.9999094 -0.7234929 1.3222951 7.4622526 0.7757347 -0.52134526 -3.473755 6.081484 8.502641 -7.103913 -1.2735653 7.5437775 3.8759427 -5.6471133 1.6124784 4.78037 0.9398802 -3.9656632 4.0113893 0.4869299 3.0755174 11.153228 3.9419186 4.143119 -3.1031353 -2.5390563 -1.6718832 3.953495 -0.3350719 1.6944141 0.8327248 0.10918933 -11.038361 3.7945554 8.500291 -0.71375597 5.5920696 3.3702655 -0.3736565 6.445666 7.84715 -0.7882255 5.138126 2.827142 2.228374 5.905437 4.3514724 -3.617231 -1.9488318 -4.907913 -0.029656388 3.4646785 -6.1958528 -10.04669 -0.27044463 -5.939435 -2.6998925 4.493267 -1.6962641 -0.6268621 0.63397104 -2.3783412 6.0998535 0.83405393 -4.6484413 0.88040125 4.0083866 1.4880209 0.98996603 1.3638444 -1.2509086 -0.14396276 -5.6524854 -4.5663376 -0.867146 -3.846146 -2.308198 7.710024 0.70553404 -6.0110526 -0.04237915 6.567417 6.0725327 5.8016944 1.6160263 -9.021356 1.3206084 7.8788595 -4.7840824 1.641516 -6.5197325 -0.7038186 -4.3424215 -6.779484 2.8502703 -7.0275493 -0.9951936 0.5530492 4.201436 5.61415 4.0969934 0.3262006 -3.363869 2.054884 8.512129 10.939025 -8.072715 -1.4341735 1.0838164 0.60530555 -3.778965 -12.668339 -6.017887 -3.394957 6.816879 6.4170737 -6.1017866 1.1066341 -0.8229523 8.716063 -0.601888 7.4170933 -3.390057 11.523394 -3.5311565 0.0018843412 -11.2642355 1.4833903 1.4942166 2.4013767 6.9872637	Glimepiride is a sulfonamide, a N-acylurea and a N-sulfonylurea. It has a role as a hypoglycemic agent and an insulin secretagogue.
19099096	4.5191784 4.7882195 2.608401 -10.529909 4.0394263 -5.16421 -4.0308666 9.205164 -8.609972 4.850898 7.5805187 -12.568434 2.0103345 -6.1631646 -3.6250021 -6.481518 -2.9670863 9.302294 -12.223897 -2.7695894 -7.5836086 -4.323545 1.6478515 -20.074993 -2.9095526 11.823316 0.029231448 12.000228 -9.368946 -7.093601 2.0610614 -7.445072 -1.292948 8.096721 9.180367 7.9565434 -8.6928005 22.35393 -3.7115576 11.285326 -3.8996744 -14.157107 -0.5360699 -3.4108884 -14.665261 -1.3374312 -4.7224846 5.145729 -0.3543135 9.958555 10.482304 5.5099397 8.264074 8.379361 6.4495816 -11.844369 2.8445027 -3.4292016 1.5209503 -3.9286218 -3.8690596 -16.615974 0.74326134 19.152462 11.12093 0.95608795 -2.5984097 -2.8485823 5.0768213 -2.4405162 -1.3372844 -4.782553 -6.350709 10.008298 -2.9395514 0.7064214 -0.5666074 9.067544 1.2567561 1.1603463 -10.572597 -2.5816731 0.81477535 10.375499 3.2153485 0.017379772 5.3515053 4.7147584 18.66819 -9.435644 4.7147655 11.455665 8.689812 -2.0789886 1.6982205 -2.647972 2.8345456 -1.0934993 9.8190975 12.731687 8.123737 7.672783 -6.8305526 -0.11984026 -14.852321 9.176905 4.184348 1.9994091 5.4653883 14.815734 -6.711261 10.531953 -11.871394 -2.1555543 1.9168892 -1.1211728 -1.3214992 5.7579465 9.147773 14.364604 17.616613 6.120008 -11.176538 -1.3446518 5.2105045 -22.223783 9.940436 14.79516 3.8759992 9.484427 18.077597 -12.1743555 -5.344862 6.900953 9.786731 -2.9454868 8.0969 5.675131 19.277437 -1.2398345 -11.277054 2.7730758 -0.36859074 6.652236 16.280025 -22.581705 -8.44227 16.66707 -12.082053 2.8342524 5.329401 0.25049892 -8.6030655 4.2960625 -9.697219 6.3973985 9.180166 16.058285 22.275959 -0.45185536 -14.900621 2.920541 -9.735186 -11.34554 12.179235 2.6594074 8.336516 15.251661 -7.1917534 11.811876 7.4714465 13.756437 -3.0485249 1.7348285 -3.9988098 -1.3400961 20.377283 7.4958725 -20.078089 -20.541996 1.9089106 2.5254977 -6.7692685 1.8633428 11.10057 7.305692 -3.1471694 1.3722236 7.9329886 14.217498 2.7663007 19.326067 -5.291565 0.0056855828 -1.1785278 1.2404207 0.6739491 11.508485 8.534798 3.2478466 -11.620464 -2.0369847 4.8648677 5.6727304 2.2299504 -12.950764 1.176975 1.1005913 -1.0324622 1.5481992 -8.007395 -2.251387 9.328837 -15.251942 0.58619297 -1.5141351 -11.672216 -2.8755636 12.982436 -5.176978 -5.495309 9.038546 -8.735257 6.909541 -28.235008 3.7288823 -7.402229 -0.25533763 -10.368305 11.393563 -0.37001467 2.8213341 -8.940019 -7.4770336 0.44158164 2.0434897 17.940226 1.0875384 -6.2139325 2.8439922 -1.336882 -5.270759 6.033758 -3.5724206 4.451415 5.6033006 5.7189755 -4.0426106 -6.113035 11.293822 8.426283 -2.5316713 -2.04872 2.391252 2.068248 -4.558793 8.36052 -11.880806 -10.950663 -7.446384 2.3158548 -8.554132 -1.1572433 -7.836146 9.724874 -0.742087 -0.3976686 -11.58987 11.003229 -4.2141175 -8.764947 -7.1209054 3.0361292 3.9803398 -0.091682345 16.630196 -7.37642 -7.4576044 11.923638 -6.81275 -8.235788 -2.830779 -5.384706 -4.7148037 12.825552 6.8582363 3.586547 -1.6765921 9.399379 9.090105 12.633338 4.7445455 8.822078 0.85605526 6.5810175 -11.214546 9.694199 -1.3174961 6.318034 8.555779	Palmityl heptadecanoate is a wax ester resulting from the formal condensation of the carboxy group of heptadecanoic acid with the hydroxy group of palmityl alcohol. It derives from a heptadecanoic acid and a hexadecan-1-ol.
70679087	5.5934334 10.26178 3.8199697 -16.763247 7.9395638 -14.013723 -4.6212196 13.776046 -11.238358 6.8058367 14.459282 -22.0029 1.0484968 -1.5631971 -3.2873647 -10.312711 -7.640049 9.244688 -24.742525 0.55294573 -16.210493 -13.314719 -3.2530015 -28.04646 -9.474562 19.624931 1.0757835 20.58373 -13.497481 -15.668726 2.639059 -12.468396 -3.5547893 14.003416 17.317204 15.247609 -12.065331 33.6606 -7.8247776 16.053917 -7.377479 -20.156305 -4.255625 -6.2113786 -25.342043 0.4494152 -2.132562 5.9096785 -0.92046416 13.027462 18.686531 5.628088 15.085266 10.0409 14.943981 -17.31224 5.5158687 -1.9111823 -1.5094514 -10.024185 -3.3974836 -26.158894 8.450145 28.269547 11.83365 2.7152288 0.9864683 -3.223682 5.9934 -6.027381 -1.874795 -0.28082484 -13.011281 13.995344 -4.859044 2.6750553 -7.3102245 11.786445 3.2616787 7.271342 -16.057594 -4.191155 -0.04140249 14.698613 4.5246506 -3.710838 12.446975 8.827536 29.792414 -10.386981 1.4734805 12.520206 13.177892 -4.009296 -0.2516178 2.4276924 5.5939026 0.9131928 10.821775 19.289265 13.639651 12.500861 -10.02276 -2.1010737 -20.241087 7.913795 1.509192 2.483249 9.530006 23.308107 -14.620313 8.4643545 -21.0967 -2.9836469 8.1493025 0.9924992 -3.699932 8.658425 13.226043 22.05075 27.05361 9.493249 -20.958355 1.4575063 8.009921 -37.557518 20.763067 29.055395 2.3318293 15.176883 27.087637 -15.181291 -11.204152 10.451397 15.37261 -5.331244 10.768827 5.837799 33.711548 -2.7476206 -16.094843 2.6784368 1.6806909 12.46017 28.193926 -34.66958 -8.49746 26.694633 -19.965332 2.3005397 9.30717 -0.9817176 -20.57112 7.5236273 -11.978199 9.153359 12.097281 25.240915 33.92054 -1.9876239 -20.03263 7.430702 -16.103172 -18.577911 18.681044 1.567777 14.179071 20.865284 -10.233025 16.701832 11.125016 24.785635 -1.7687064 1.4404793 -6.713334 -4.0174994 36.065243 14.4917755 -28.460695 -33.765873 3.1273725 4.300445 -11.820493 -0.26082015 17.37661 10.75943 -6.1071153 3.3704345 11.778177 21.854261 9.963868 30.92309 -7.3259163 -4.6963663 -1.3073262 1.9938785 0.3720543 16.468712 9.884784 2.8209977 -16.800201 -2.5589728 8.614994 8.283398 7.439725 -15.177184 1.6245251 0.5858794 3.1975715 2.763877 -7.3215513 -4.872932 7.6959295 -17.727032 -4.0081806 1.6581154 -15.759524 1.5399086 21.884874 -8.158825 -8.180165 11.402856 -10.913015 7.832472 -39.65619 0.58572215 -12.334622 0.5718994 -14.165556 18.576937 1.3079233 7.1216397 -14.581357 -10.749291 5.760586 -1.3379753 24.688387 0.85109895 -10.818556 2.4810514 -2.27308 -5.3304653 9.263471 -8.434877 12.287089 8.309136 3.6006029 -6.0280356 -7.7227273 15.639334 11.819196 1.7403928 0.7398118 6.8561506 1.43666 -5.8903027 11.940208 -16.75523 -15.054425 -8.577938 6.3798366 -12.590851 -1.7926381 -10.530958 16.968515 0.25369763 2.5465004 -14.156576 18.041292 -8.641364 -11.461669 -8.249631 3.6742358 3.505589 7.851594 24.804651 -8.031498 -11.727922 14.929635 -9.805566 -9.11562 -4.5168457 -8.717462 -3.2619457 22.118593 7.1509533 3.5162337 -0.18520023 14.390563 10.642805 21.294043 7.1797323 15.0199585 -6.0003953 8.292849 -19.752817 5.596564 4.0093613 11.02571 13.342193	N-octacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
25058109	-0.040139236 5.266963 0.88223135 -12.963356 -6.730136 -6.552914 -3.682217 5.703794 -5.411723 12.25172 8.495655 -7.4945645 6.722531 1.8537683 4.2509317 -8.405059 7.816468 2.3008487 -17.100847 -5.6952744 0.12589778 -8.414978 -6.7282386 -13.986677 -5.9905457 -0.041788608 5.166207 22.336132 -7.4230967 -8.904298 -2.4685774 -2.7435255 2.933754 3.8991294 14.557364 8.415371 -2.5668156 9.168292 -0.28213155 2.4484167 5.2530155 -6.424901 1.3749678 -8.620239 -10.004321 6.009969 -0.42539597 5.131578 -2.4521291 8.382048 9.10019 -3.1292264 11.524991 9.665735 5.864253 -4.4385767 -4.493142 -1.5108386 -0.88650954 -9.352682 5.2958965 -10.434551 0.9586086 13.912823 -4.276581 4.954023 3.5613568 -4.6263914 9.755776 -0.6278074 6.1979647 6.7436757 -12.017817 3.064812 -5.3025184 0.82449645 -6.700439 6.0839186 3.1946974 -6.2483854 -8.467576 -0.64775884 -3.044296 5.5328493 3.9800987 -0.39489323 4.047884 -1.4206182 11.45257 -3.4474034 0.17124212 4.7328134 12.193029 0.8499028 0.8589063 -0.97411245 5.7043858 1.3276453 2.9019918 -0.34750473 5.1677713 0.06935027 -11.722967 -7.3952265 -6.3409553 5.793879 -1.834859 1.0455219 7.786618 6.8851233 -4.337774 3.2427588 -12.542093 -3.517224 -1.1185098 -6.549288 -7.6300664 5.154505 7.2801 17.176826 11.888598 2.6554894 7.513255 5.37636 1.9536078 -19.193615 10.598726 13.206809 -3.3563473 11.928683 8.060975 -2.4474962 -12.374145 8.680265 14.044596 -1.309123 -0.077595145 4.0685134 26.49358 11.176184 -11.162919 1.6508595 0.22994398 9.908276 9.947004 -30.91483 -5.7990365 6.947244 -18.55946 3.7484057 -5.9174323 -0.26761633 -19.802643 7.9314957 5.003538 -0.4095301 10.482365 16.69387 21.74367 -7.201694 -19.833834 5.208666 -3.3208957 -12.763051 4.1128116 -1.8786739 6.241423 12.04689 -9.538065 4.8154364 4.3985596 12.442014 0.5112692 2.8229642 -8.182467 -3.579792 16.632193 12.577375 -8.515793 -7.792661 -0.7342441 -0.56279004 -10.39912 0.1218814 11.002945 3.4014883 -4.13665 0.97551227 1.0543329 4.133248 1.3649535 17.281107 4.6288447 -3.9413514 0.4336319 4.3088984 11.917771 1.8641382 3.3825536 6.3381176 -1.6586064 0.9347037 7.4380994 7.6942196 -0.42507923 -4.5647593 3.6930838 -4.4358025 4.614912 2.779979 -6.568707 5.958886 0.6751828 -14.455428 6.380952 -5.5372405 1.8819381 -0.7668229 13.448424 -3.456614 -0.84029406 14.021904 -9.789102 7.6934156 -17.5561 8.133402 -5.599631 4.9977584 -1.3714166 3.9859676 1.3534241 1.4767562 -5.591337 -6.586551 3.1093442 0.29294512 6.044324 -6.870754 -7.6027718 -11.41635 -2.9685688 3.568458 -1.1349766 -4.5910635 -1.1349918 4.577369 -2.4157066 0.40230125 -5.6261063 12.924678 7.4854145 -0.6845415 0.5246378 1.9302614 4.035927 -5.6735797 8.056179 -9.509475 -5.392424 -3.7395751 -4.25867 -16.548803 -4.2806277 0.100339204 2.0371253 7.833534 8.052855 3.71544 6.26099 -6.43716 -7.429568 -1.3767694 3.3299956 4.027619 3.686585 14.357839 -2.0916314 -0.87106544 5.444976 -0.50662947 -13.70595 13.8336735 -8.150297 -3.854413 9.812068 -2.187008 -3.5285223 -2.6337826 15.750488 12.009377 10.675681 4.665842 9.108496 3.4992683 0.4647457 -9.334896 4.495972 5.8488474 6.9610357 5.152415	Tetrahydroxysqualene is a triterpenoid that is squalene substituted by four hydroxy groups. It is isolated from Rhus taitensis and has been shown to exhibit antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a triterpenoid, a tetrol and a primary alcohol. It derives from a hydride of a squalene.
3316	0.0034196787 3.8305047 -0.96904135 -3.5600421 2.0132918 -4.2643666 -4.6973248 3.1092143 -3.6376765 2.1472335 3.4523044 -5.4090395 0.3639251 0.38204807 0.62542224 -3.3824997 0.5459882 1.2215002 -7.8109994 1.5648526 -2.5523376 -1.6158322 0.32994685 -6.331119 -0.028178498 0.9474076 -0.71968615 5.186759 -2.538874 -4.486446 -0.010209866 -2.1584146 0.6356268 3.0243893 1.5698731 2.952588 -0.33731255 5.5030065 -0.5846643 2.3332467 -3.5253215 -0.098407276 0.6860325 -3.0975778 -4.4383736 -1.6351594 1.6919703 -0.7818147 -0.7669239 3.1556242 5.328782 0.5816368 2.326534 2.4376132 -0.4035133 -2.7281196 -0.68505406 -3.929853 -2.781457 -1.2893198 -0.76486576 -2.5848532 -0.16091043 4.126207 0.75704384 2.0831482 -0.054927662 -0.9376818 -0.19082323 2.3079925 0.5990259 0.47252178 -3.3636963 1.9703329 -1.7944682 0.120113015 -2.0839703 3.936621 2.5287519 4.5788727 -1.2626156 -2.3347828 -0.18013132 2.537361 -0.40668717 -1.3550256 0.8626106 -0.38115764 6.0812845 -1.6106445 -0.7814781 -0.5515461 0.8784523 0.32186615 0.5285573 -0.13294303 0.5880847 -1.4646606 -0.87506247 1.6884154 0.70191777 0.059879124 -3.5939422 -1.190793 -0.6643367 2.0889854 1.9123216 -2.6848474 0.8465855 3.5067656 -1.5074124 -0.5116741 -4.6562657 -0.51750827 4.3700433 -1.3462096 2.7939954 2.2649262 1.5450358 4.736439 3.444296 -0.16445343 -4.1356235 -0.2209318 3.16156 -7.2043147 4.713988 5.091249 1.1085547 1.6492286 6.9318414 -2.2717862 -4.7440114 3.891608 4.4917912 1.7582258 -0.16290164 -1.0324455 3.976468 2.689689 -2.0620944 -0.5843496 -1.0740677 2.0806775 7.27926 -6.7020326 -1.7630258 4.165495 -4.6001525 1.7564718 4.975597 -1.4291635 -6.116938 1.3430927 -2.0232499 1.2928046 3.9700403 2.187022 4.3817782 -3.9079947 -4.33208 -0.98615974 -3.4139543 -2.6318338 5.430136 -2.143364 6.6946616 4.7750745 -3.7522132 -0.04039319 1.0489839 2.139498 3.2917793 -0.18817568 1.7896671 -1.961403 5.295387 1.9455601 -6.042949 -4.7782087 3.5474021 0.09429738 -3.785742 -0.809129 3.5278952 1.3183076 -3.7412374 1.353531 0.79670763 2.6798825 3.275182 2.2119732 -1.1611013 -0.52127767 -3.4761386 -0.5680563 1.611186 1.8575599 1.1267141 0.5541037 -2.557645 -4.7572246 0.5564719 3.1518486 0.49991852 -1.8861663 0.5275292 -0.216323 2.3983178 2.6849988 -2.635148 2.3701458 2.207496 -2.4882667 3.400191 1.0852522 -3.2008128 0.95932734 1.773028 -1.6409109 0.7076615 -1.7940077 -5.165074 0.172989 -8.724339 1.0154775 0.73212373 -1.9120169 -1.7072783 0.5027536 0.43843406 4.5161357 -1.8233395 -2.03953 -1.0371937 1.6239878 2.9967868 -0.49054238 -0.48769498 -0.33134374 0.83470464 -1.3847647 -0.120046645 0.022563905 0.035871252 -1.9225025 3.0708718 -0.16514763 -2.5664864 3.239351 2.8568811 1.6473489 1.6746492 0.47526556 -1.7615807 0.62327456 2.5314364 -4.5058618 -0.74562764 -4.695266 0.34847677 -3.1445234 -3.0072224 -0.9909742 0.7300176 -0.4854979 -1.3717629 0.12309408 2.173621 1.1269759 -0.5028682 -2.5344903 2.4231036 3.7908967 4.3740683 0.278069 0.09973353 0.6511387 1.6891892 -1.4146076 -3.754878 -4.7085705 -3.0646627 1.0792103 3.6504598 -0.28567186 3.6149132 -1.44153 3.3620005 -0.11199266 3.409031 1.4559001 4.169021 -1.4114816 3.0125856 -3.991883 2.1183069 0.760816 1.4296637 4.7682037	Exalamide is an arenecarboxamide that is salicylamide in which the phenolic hydroxy group has been converted into the corresponding hexyl ether. It has been used as a topical antifungal agent. It has a role as an antifungal agent. It is an arenecarboxamide and an aromatic ether. It derives from a salicylamide.
40490662	3.0437431 6.003337 1.3352458 -3.8069794 -1.1027569 -5.784972 -3.9615176 2.4936466 -5.996316 6.8324947 8.689617 -6.12724 2.696184 1.2716689 1.7939363 -4.281168 4.2436028 4.444089 -11.570775 2.4944558 -1.3205345 -3.3453054 -1.6693734 -8.87101 -4.662967 5.838425 1.4803716 10.691779 -3.549014 -6.1309977 0.035991788 -4.720845 -1.7455164 5.56619 12.030023 5.5517178 -1.6386817 9.706689 -0.58425087 4.2790117 -0.39489812 -6.136446 -0.8650451 -1.4324113 -7.963756 2.1176245 -0.40537047 2.3557377 -1.88088 5.940115 6.8846736 3.2522566 7.1361775 5.668687 4.063956 -5.2341485 -1.4715757 0.36444098 0.2629924 -3.6108308 0.5035591 -8.936043 -0.9287578 11.4010105 1.8701531 0.3124194 2.020055 0.16479404 4.613861 -8.395111 2.7028174 -1.3513092 -4.5983186 2.3376257 -0.19540673 1.7377506 -4.1102204 8.274654 2.362496 1.4981545 -4.36899 -0.49345297 2.1569436 8.607712 1.7629647 -0.6441201 0.37830746 0.55240166 8.539829 -7.993098 2.0101194 4.3780894 7.127458 -1.9057906 -2.0182388 -1.6044167 0.48876005 0.7271711 2.7647007 1.905271 3.5761726 1.0971706 -6.1629114 -0.62628603 -5.187011 5.8748655 0.12262435 0.019458406 3.7179105 6.8352585 -4.392727 2.5215964 -8.871398 -4.404372 0.3209974 0.43204504 -5.397644 5.9480853 6.8642807 9.203316 11.937979 1.8299197 0.49119362 -0.20775774 7.776332 -17.86851 9.166002 11.159005 -5.0972238 9.300486 9.171107 -6.0545497 -4.9233184 4.2124014 9.300694 -2.5821872 4.4575925 1.2731926 11.871714 5.1148887 -3.375991 0.029841691 2.5319996 5.3414555 9.983261 -12.942285 -4.2976913 10.282567 -8.774807 -0.40235364 0.5930765 -1.1791259 -10.437185 1.8325049 -2.4980488 2.5811715 3.1742618 8.267144 14.367639 -3.7393227 -12.545324 4.2261405 -2.8318746 -5.392541 7.670802 -0.18901439 6.223261 10.090571 -4.994208 4.928201 1.9421349 6.9452777 0.7335001 2.3900435 -1.5401874 1.549838 11.711564 4.1989617 -6.3316865 -4.3901796 -0.42977452 2.5516229 -5.2716618 0.5499445 6.9740133 2.4621537 -2.6027064 -2.400578 4.0142856 5.590846 2.1594646 9.419608 -0.06950196 -0.40061644 1.6310321 5.493758 4.7699833 4.1200614 5.3792453 2.6615407 -1.7103856 0.82289374 2.7265759 2.7811613 3.5840235 -5.1425633 0.6404303 -3.95082 0.9528646 -0.978902 -2.586936 1.5748389 4.7056007 -9.775409 3.0166843 -2.1739383 -0.36827135 -5.4754047 6.2154665 -4.5874624 -3.7094128 7.4642887 -5.653805 5.212706 -14.384791 2.7379138 -8.1924 -0.7580549 -4.152929 5.0176206 4.114261 0.8370018 -1.3191198 -3.843812 1.3853415 0.4962138 10.956166 -2.386538 -8.307379 -5.455206 -2.4839554 -2.175436 0.5461681 -1.8432049 1.163892 3.2520394 -0.5080661 -1.5470784 -4.538471 8.741849 8.5993805 1.1038837 -2.4920564 2.4177678 4.601867 -2.5532875 8.642373 -5.1141434 -8.880465 -4.9517245 2.3025105 -5.6215115 -2.7753534 -3.196991 2.2264895 0.9881953 5.9690256 -4.082516 8.078824 -2.634503 -5.176573 -1.6869786 1.4634645 1.7767847 0.72576845 12.197393 -1.35709 -0.6413114 6.4119887 -4.1444664 -6.1401362 4.3108625 -1.764893 0.29902273 6.712213 4.3454504 -0.37449643 -4.301212 8.384715 6.729023 5.0586805 0.04913746 6.815011 -0.7675495 4.1691294 -3.846857 3.331389 0.5435485 2.0672827 3.2279348	(8R,9S)-EET is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has a role as a human xenobiotic metabolite, a marine xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a conjugate acid of an (8R,9S)-EET(1-). It is an enantiomer of an (8S,9R)-EET.
49859576	-1.3274566 4.7665157 -2.5446692 -1.8999928 -0.19442146 -8.8454 -5.5498123 0.7028576 -1.0042808 2.016371 7.560132 -7.583213 0.82019055 11.325349 5.598922 -0.16790818 5.136638 0.7146528 -10.575423 5.3842 -2.5878053 -6.2174206 0.06974661 -5.281817 -0.22360046 0.67699903 -0.2725581 9.053998 -1.86799 -1.8557372 0.4989747 -1.799767 4.824337 4.827954 0.91325057 3.2783031 0.55901915 1.9736304 -0.7240777 -2.8669775 -1.805466 2.6552808 0.31850916 -6.4097753 3.1153677 -4.818256 7.72641 -5.25166 1.349011 5.084561 5.938868 -1.3814502 3.779066 3.8108435 -0.98232675 2.920857 -6.5947766 -3.7445245 -3.3810992 -0.94204295 -2.478507 -1.6395793 -4.519181 1.8690817 -0.14744541 -2.821493 2.441023 3.5568714 -1.4580328 3.313808 3.3418047 -0.1278193 0.39482677 0.47263056 -0.9786664 -4.5158324 -7.6991076 10.120114 8.574245 6.580521 1.4393398 -5.2597785 -0.24310142 -0.57144874 1.1325144 -2.2351065 -1.9585695 -4.4801083 9.75624 -4.037161 -1.4520555 -5.2264895 -1.1420499 -0.35661548 0.9519607 2.6424584 2.0510824 0.75246704 -4.2514653 -0.062198803 0.37923318 -9.497463 -8.130422 -2.6130164 5.6686826 2.3192563 -1.0846486 -5.2966824 2.3959484 -0.2558241 -4.035968 -2.209904 -2.3333452 -1.4450926 8.672136 -4.163129 1.3705728 -2.5645385 2.741366 6.4263334 5.056528 -0.15338145 -4.6706367 -2.193545 8.923858 -8.094994 5.8586903 5.28482 -4.2309976 2.8555737 2.3560314 0.9935717 -8.490015 0.016338885 11.145012 6.5347834 -0.054660544 -2.9282248 3.2764664 8.489292 -3.1109931 -1.5937542 -2.3352134 4.729809 8.586486 -6.4359527 -2.5886962 0.7581783 -6.16905 1.8199786 7.894423 -2.8692915 -14.197758 2.657467 -2.6066096 1.6756861 6.648427 -0.12800062 -1.2657492 -7.961808 -3.809044 0.839274 -1.4613882 -2.798692 7.624657 -3.4117205 10.085845 4.695295 -3.619869 -5.9877076 -1.1060473 1.9005224 6.3054824 -2.8937783 1.3039657 -2.0534496 3.3375273 2.2988107 -2.5395029 4.5911636 3.538416 -1.4149047 -9.589092 -4.2613444 2.7840464 -2.5839448 -5.2390075 2.491387 0.45908114 1.6227406 2.392569 -1.3143576 1.6597826 1.1312602 -7.0130544 -0.612617 5.408951 -3.55968 -1.1213789 -0.7352509 2.7342358 -8.312859 2.7389154 4.414081 0.92289513 0.4339613 -1.7734914 -2.2403533 4.8754134 2.3374157 -1.13798 5.627033 0.39693946 -3.050727 4.1093802 0.88746893 0.21285343 3.4703796 -0.7503326 -2.6180663 4.021444 -8.938799 -5.3111315 -0.59859616 -5.293516 -2.6804998 6.049965 -3.268843 0.9978935 -4.4485865 4.3887935 8.112148 4.1435285 -1.7755598 -3.4618678 -0.7439712 -3.4744363 0.850917 0.8939946 -3.9624403 0.110385016 -6.777995 -6.36979 -0.04317183 1.5794845 -2.4352198 2.8504734 0.39745587 -1.5936459 -0.12492504 1.7661784 7.0727615 3.0528488 1.5071687 -3.9308732 -0.6351528 3.3396573 -5.5302896 0.31270862 -5.06957 -1.2145336 -5.8113437 -4.7788105 3.520965 -8.003244 0.24352798 -0.7644881 0.75369924 0.3966997 4.3366537 3.366598 -3.0762072 1.1572528 10.107361 8.880086 -2.2468677 5.0963125 4.9261084 1.9509754 -0.5335217 -11.199092 -6.633408 -6.0034885 7.364878 6.5702424 -6.3464932 2.099071 -0.73338544 8.640827 1.5487633 0.016426511 0.8059315 7.9347878 -1.8472284 2.4919758 -5.6121445 3.1028986 -3.1620555 2.3548539 6.1500654	Hesperetin(1-) is a flavonoid oxoanion that is the conjugate base of hesperetin arising from selective deprtotonation of the 7-hydroxy group. It is a conjugate base of a hesperetin.
52940203	-4.1446924 1.0187684 0.17136194 -1.3373381 -0.44681272 -8.570055 1.9084815 -0.98637116 4.5742106 3.2206395 0.77343 -1.5447218 -3.563137 -0.04145831 1.6923885 -0.058296077 2.8538299 -5.814915 -9.576356 4.299794 -3.085776 -10.022347 -5.582117 -2.2730598 -2.2690263 0.45462838 2.6631315 3.29368 0.84401476 -4.847771 1.9667885 -1.9636716 1.1436684 4.59989 6.315744 2.0747268 -2.7574008 4.7378263 1.8905067 1.2443466 -3.3061476 3.6124518 -0.116715014 -0.06877637 -2.2544067 -1.2525569 -0.20350486 3.3297293 -0.64568406 10.082572 4.145347 -1.4760869 5.6265297 1.8115115 8.325443 -0.18448408 -1.5304759 6.3978505 -1.0723734 -1.318299 3.7345355 -2.696095 2.817143 2.0509841 -4.8076315 2.1397114 4.235028 1.9127457 0.20814638 -2.5801861 1.0529621 1.877452 -9.446872 0.70407677 -1.4064595 -3.5713434 -9.897021 3.2821586 1.6682842 1.6111908 -8.246297 -3.8260531 -3.9180937 2.7376065 3.9115644 -3.2438352 3.2494133 0.31845862 4.973046 -0.43926162 -2.234786 1.4013197 0.2892725 5.075149 -2.5220578 0.1763017 4.997471 0.67979956 0.23331127 -2.273606 5.4711547 -1.4330174 -6.711901 -0.8599128 4.0098186 0.4292367 -3.5384881 -0.54904306 0.1583089 4.7100873 -5.4355655 1.8387069 -0.9133503 0.03562294 6.1104875 -5.1572514 -0.112157844 4.723756 3.9437776 4.0821114 2.6211357 1.4204736 -2.8686373 -2.3298993 4.9581294 -7.9125175 9.928694 4.780548 -5.889873 5.1270094 0.7824578 4.436036 -9.490154 10.097029 8.884311 0.47416842 0.38173032 -2.0398219 11.319069 7.1585836 -2.183492 -1.3081018 0.1959897 3.3764794 9.41189 -5.701178 -3.127631 8.440395 -6.412147 -0.57363915 1.7060235 1.6991471 -5.7954197 3.967061 1.532735 -0.6324839 8.816175 4.0051746 10.351576 -3.269545 -10.20143 0.40955448 -5.424415 -1.0731895 2.507601 -1.748004 11.010505 5.681875 -7.922828 0.19126852 4.2982874 6.476388 3.98272 1.5248938 -1.7463504 -1.4764022 8.389115 9.072857 -2.6943405 -2.6388474 -3.9417856 0.17247754 -4.9594173 1.1613462 -0.067296505 -1.2796594 -1.4198459 -1.9422901 2.1263783 0.65275323 4.5155945 2.3961368 2.6632156 1.920083 1.1541247 1.8957374 1.9839936 1.1136498 1.8565933 1.1482925 -1.3007984 -1.7029018 2.1851716 6.797601 0.62455344 -0.015066815 1.4552298 0.59066683 0.4457048 2.18846 0.914889 -1.3347349 -1.6363878 -0.8077504 -1.5239927 4.8118577 -1.6263663 -0.45128828 1.888467 -0.81440794 0.17879087 2.61547 -2.8102443 4.7876644 -2.8101096 -2.970909 -3.9747074 3.1016536 -0.110333785 3.7847512 -1.0836556 0.90813434 -1.1258812 -0.39259064 -0.66773653 1.2937082 2.1787732 -0.8734455 -6.65794 -3.3481376 -0.3029041 1.5408095 -0.56751436 -2.6889195 3.1347744 0.38825035 1.8832893 -2.5786664 -2.214917 -1.7195941 2.8857691 2.0717618 -2.2765703 3.9151187 0.92241794 2.8565204 1.4481848 -5.3542647 -1.3674335 1.9021297 -2.1199534 -2.7873003 -0.58223426 -1.5367727 0.33757025 -0.14725007 2.630916 4.120226 6.650279 -2.1027837 0.5392214 -1.3122069 2.0968702 1.9837873 5.5425835 4.550314 -2.2679513 -2.32053 3.7308817 4.0166945 -3.1810243 0.8055676 3.3440373 1.6375918 4.1472044 -4.4064856 -2.0805655 -0.5246936 5.7038045 1.5270269 5.346986 -4.985857 8.26598 -2.463894 0.3591007 -9.764185 -1.8698739 -1.1317661 4.12537 2.2598538	2,4-diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose is an amino sugar that consists of 6-deoxy-alpha-D-mannose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a trideoxyhexose derivative.
102212	-1.9802432 4.709671 -0.22198635 0.554824 0.6074742 -9.483063 -1.6867793 2.0952039 6.1918154 0.65224695 1.894737 -5.0234265 -2.6309776 9.53541 1.3514348 -1.7733624 2.7439384 -1.2956986 -13.022433 6.579736 -4.0000772 -4.9976606 -5.2447195 -2.9088483 -3.9172974 -1.2186539 -1.0110009 4.66519 -0.8778087 -4.6528645 0.75763917 -1.2137756 2.719836 4.115871 7.475218 1.3390449 -0.15565205 3.7039328 -0.034066424 -1.5589615 -2.2659907 3.3725855 -0.3675604 -1.5493634 -2.6835692 -1.7566537 1.1707497 2.0916483 0.79384375 5.7967763 5.408865 -1.8985226 3.0187433 2.304036 3.4707751 -1.691636 -2.3362195 -1.6168278 -3.6161368 -1.1943644 0.07228702 -1.4906554 1.0598788 2.8943944 -3.3455312 0.071428746 1.035232 3.7784305 1.2468953 -1.9795581 0.8388061 2.0430284 -3.3133588 2.0357947 -1.1174587 -2.4460678 -6.801803 6.4563036 1.2808605 3.6793888 -2.6655133 -5.2843018 0.686794 2.3745959 0.18079643 -1.4530774 4.5479064 2.0337539 4.8929844 -3.9088757 -1.2915787 -1.3596416 1.604782 1.8932588 -1.3263717 -0.87279755 2.2898555 0.6845229 -0.7025658 -1.5813655 0.31211907 -0.06359398 -7.5251865 -0.66244173 5.1321025 1.1396751 2.4304757 -1.8364074 -0.39527613 4.804601 -3.5566688 -1.3966641 -0.8604495 -1.8960325 7.4730434 -3.1427464 0.27392125 0.45641103 5.5511384 4.3146353 5.1391892 -0.20324813 -7.925475 -2.568862 5.2229223 -8.319092 9.377816 3.6789393 -1.9031131 6.079261 2.4270072 1.5628017 -7.118533 7.5812783 11.734139 2.4534955 3.6674888 0.6620817 6.982863 8.668612 -1.0791255 -1.5387679 2.648982 2.9847984 11.804624 -2.3207564 -2.8856452 8.4919815 -6.0215263 0.3801426 5.8832235 0.88921136 -9.941496 0.5871736 -0.7973279 2.5047207 8.583596 3.7836926 7.413115 -4.2238765 -6.176739 -0.29862016 -7.650215 -2.3289523 3.1600034 -4.572685 14.572451 4.1270757 -6.002971 -1.3139266 3.2368784 2.4651687 5.3623724 -2.779319 0.49838907 -1.7694016 6.0977087 3.5909433 0.41133928 2.3406048 -1.9862912 0.48210457 -3.8813362 -0.9586968 3.377745 -4.2205663 -1.452244 -1.749395 1.2988026 -2.766824 6.066634 0.50720805 1.5801499 0.8864098 -1.497058 3.8168375 1.7090666 -2.3995192 -0.81096786 0.33600056 0.22018093 -3.4531589 2.6409416 6.1265364 3.591629 2.064724 1.052116 -2.7788916 2.5277374 3.740643 1.8005531 0.48295596 -2.1355484 1.0048892 -0.49290127 3.6343083 -0.22503375 2.4810064 0.553009 -3.7668948 -0.9257431 -6.797346 -2.4984033 1.5883195 -3.8646255 -4.6268234 -2.9598908 -1.4905317 1.7902826 -2.4181714 0.94362944 3.1167822 1.306004 1.5481988 -3.1284776 -1.0671902 4.5543213 0.5428141 -4.101673 -2.406079 0.5531076 -4.245721 -3.7016149 -0.8296422 2.6605718 -0.40289614 2.7975302 -2.4145877 -2.1262217 -1.1155441 4.339857 3.3088017 0.027652115 1.3095124 1.1567454 4.313628 0.10227249 -7.471177 -3.195125 0.48738086 -3.4684272 -2.3590004 -2.4600003 1.5478159 -1.852762 -2.5433633 1.1141825 1.6482153 1.8424015 -0.082010046 2.0587447 -0.26227343 0.90328497 1.3998384 7.9218707 3.9430277 2.2941923 -1.8831525 1.0611105 1.6558044 -2.115201 -3.5875142 -2.6041567 1.9637631 4.50924 -4.7405233 -2.5789316 -2.8286905 5.313575 0.9953884 0.643419 -1.8380129 10.442414 -2.9664447 1.3040092 -5.602676 -1.7428018 -1.9674839 1.5221642 3.1156929	2'-O-methyluridine is a methyluridine that consists of uridine bearing a single methyl substituent located at position O-2' on the ribose ring.
49852315	-2.2403693 3.5161097 -2.3194497 -3.1397908 0.45515478 -7.826743 -4.4057965 2.4110813 -1.3136567 0.77291745 8.374097 -8.508459 2.419782 10.556621 6.679474 -0.25903767 3.8689635 1.6877685 -10.747115 3.4412413 -2.6846373 -6.5915046 1.4104185 -5.454842 1.7831782 -0.5454244 -0.5940568 8.015866 -2.4503596 -3.8148715 -0.86833143 -2.3899465 4.275621 3.1847553 0.77319586 4.193867 0.57779366 2.3532712 1.0642292 -1.9504213 -1.8007591 -0.109100185 -0.10658488 -7.2961383 2.2302854 -1.400415 7.6700583 -3.416531 1.4255339 4.8646264 5.8876853 -0.0025620088 2.6696382 4.6450067 -1.9553849 1.675089 -8.290173 -3.776879 -1.3957043 -0.73100215 -3.3295379 -0.9899527 -3.1406865 -0.0143714845 -0.38942242 -0.9650024 2.2596626 2.607053 -3.1122768 3.4316714 5.0446444 -1.4739578 -0.075161636 -0.23969594 -2.92798 -5.193958 -7.2868423 9.811612 9.80704 7.5147147 2.7663581 -4.8652368 0.16433352 -0.014301129 0.4503098 -1.2849863 -0.84983486 -3.706532 9.110625 -3.9841695 -1.278251 -5.510629 -0.3309157 -1.0567254 0.3571276 2.0351646 2.2458267 0.799036 -6.6468163 0.90045613 1.1951566 -8.114853 -8.340974 -2.190013 5.0045333 0.7636969 -0.057397246 -3.2415302 3.1187122 -1.6821568 -3.9051175 -2.3485637 -2.5507295 -1.8919537 7.143598 -2.672728 1.0272534 -2.7815855 2.9084806 7.6306305 5.052115 -0.8811124 -5.556568 -2.4052289 8.95705 -7.3776155 4.73308 5.7099257 -3.149736 1.8362336 2.2630274 -0.6212069 -8.629529 -2.5818613 10.130113 7.0966754 -0.9952753 -5.639306 4.258318 7.776877 -2.5378363 -0.7445087 -2.0211968 4.1006284 9.346574 -6.3726807 -2.898508 1.0484513 -6.159596 0.10045272 8.445846 -3.4971514 -15.948426 2.8806663 -2.8116755 1.8267175 5.485241 0.1889596 -2.2560625 -6.94473 -1.0660833 1.3776418 -0.70088756 -2.665583 8.991946 -2.8881629 9.964096 4.1511483 -1.7064632 -5.441514 -1.4534999 1.8557441 6.3686614 -3.55439 1.1256483 -1.2624569 4.3935566 -0.56503433 -2.0506666 5.2757616 3.1760092 -2.7710233 -9.674519 -5.6495223 1.8543572 -3.2158358 -7.6893554 3.515669 -0.6218275 0.86446005 4.931531 0.34469652 1.09354 1.2692729 -7.2522564 -0.24000955 5.9837613 -3.69769 -1.139457 -1.3442976 1.7834268 -9.223535 2.4093442 2.8528974 -0.18140498 -0.78683984 -0.97269285 -4.72531 5.51338 0.6834362 -0.41984552 7.7665167 1.9859649 -1.5607306 4.4771743 -0.55758315 0.09817217 3.8381438 -0.1690954 -2.936564 2.7771752 -7.40203 -5.404939 -1.1689181 -6.1289916 -1.6102792 6.103854 -5.158198 1.9512221 -5.7587543 4.9388905 8.84626 5.2842174 -2.2572482 -3.612349 -1.7126006 -3.7833962 0.83261436 0.6670015 -3.9511116 0.4665666 -7.0059385 -6.143368 0.076820254 1.9654164 -2.0601315 2.7230632 0.3004713 -2.1423082 1.3243155 2.4907646 7.5289946 2.813499 1.933208 -3.3381178 -1.1116242 3.550703 -4.7127156 -0.30246618 -6.9813867 1.2175325 -7.3598876 -5.7189145 2.3835185 -7.9059143 0.96002096 1.4662961 1.4744651 0.99460757 3.9461563 3.0475993 -2.8700716 1.0245992 11.653893 7.0540075 -1.5301509 5.2929015 6.7838087 2.2297983 -1.6382465 -10.421245 -6.4379535 -5.187005 7.073906 6.735335 -5.709467 2.38893 -0.3046272 7.6241145 2.8688617 -0.30955634 2.0117896 5.4275107 -1.4441695 3.9072423 -3.866118 4.3832574 -1.5244019 2.9060707 4.4494596	Aureusidin-6-olate is an organic anion that is the conjugate base of aureusidin, arising from selective deprotonation of the hydroxy group at position 6 of the benzofuran moiety; major species at pH 7.3. It is a conjugate base of an aureusidin.
5978	7.9175644 13.753282 0.8615792 -6.562828 -10.8008175 -14.843489 -17.110151 -3.8742151 -0.57460326 8.254853 18.578934 -12.600138 1.1792592 23.568897 4.9942584 1.4516096 22.830479 2.569988 -16.558903 15.438941 -4.322483 -6.326193 -11.336637 -7.7963805 -7.8005447 -5.6778464 -1.3330498 22.52375 -5.5546217 -9.85517 2.3800123 -8.135484 -0.56000376 13.680645 11.531461 1.0058856 -0.8030424 15.851616 -1.833361 -3.2605352 -6.7232285 9.487567 12.840224 -11.8347435 3.4141366 -7.554084 5.2268414 -5.6147757 -1.3211689 3.5316489 16.035076 -12.975569 4.9217916 5.421668 -4.0864267 7.0896635 -8.5722475 1.2769775 -12.056995 -3.501576 6.941561 -4.7510138 -10.841734 25.97767 -4.36116 -4.8164344 -0.8637812 3.526022 2.1834917 1.6861978 -6.415018 1.2440193 -7.6612005 -1.0964673 4.7808576 -4.7889004 -8.317042 24.785597 14.550022 20.523449 -2.0882494 -9.540023 -2.1154363 18.205027 2.790697 -14.517754 1.6463276 -8.568287 24.41234 -8.916034 2.1114278 -1.0111164 -4.6461825 3.3543615 -4.9836497 15.643041 -3.4276795 1.3554248 -10.299544 -2.685977 1.0030946 -16.384737 -16.528992 -1.7523388 7.581542 7.752471 2.346842 -21.700665 -7.43271 16.47968 -4.4244184 -2.2774239 -3.647028 -2.6760366 25.531435 -8.612646 1.5677836 3.5099475 10.305505 10.124216 4.1387153 1.6238227 -11.299257 1.9804119 21.497665 -24.691807 19.095915 10.618933 1.7282071 14.69376 7.0957174 -0.81378883 -28.445765 12.753705 23.873287 9.492458 3.5808046 0.90141034 14.806924 17.745445 -8.311191 -1.4405193 -0.20797557 2.5431643 13.496434 -12.170329 -13.067576 11.662476 -5.4729686 5.7084064 2.0280342 2.0241125 -24.037111 2.7370737 2.0376472 2.6702707 8.538688 7.9251785 13.097729 -10.522061 -15.075128 -1.1642092 -13.513833 -7.7651978 -2.2027898 -9.192505 27.255743 13.120987 -19.466679 -4.4884877 0.77643615 10.167739 9.972769 -1.2613705 1.0724261 -1.4637811 6.493468 13.226072 -8.705513 3.8761728 3.41431 2.2481034 -14.572213 -1.9076476 11.675224 -8.998464 -17.254066 11.645451 -1.0124724 5.053139 18.10803 3.1363103 3.8401031 -7.9662123 -1.5496261 2.1860995 17.162586 -5.2282968 3.1603808 6.6105084 9.834216 -3.8708591 5.7444096 9.698355 9.903135 8.391422 10.037075 -1.1628236 9.709287 15.24917 -1.3221345 4.0960536 -1.3956265 -6.812079 12.199023 1.1606423 -0.36908138 -2.3070667 -0.9835882 3.3975651 12.373439 -15.3276005 -7.442511 -6.0040865 -14.455064 -8.161465 2.9730093 -5.0837464 4.039127 1.8976276 8.066361 9.816248 5.6039724 -6.36383 2.375556 6.158877 -1.5320766 1.7126245 -7.8738556 -9.500577 1.6447729 -10.269506 -11.542037 1.9710898 -10.9751835 -9.392128 2.323046 7.8167143 -10.38181 -2.3928552 9.061422 7.908437 8.41504 -1.8770143 -1.8097878 5.676289 3.4015987 -10.653984 3.981216 -9.022383 -7.879308 -5.2061057 -14.162221 0.97698724 -14.424255 -4.449095 -3.463437 -1.5075599 8.618497 1.2505176 5.77473 -9.611334 -2.6382384 23.077585 18.341925 -8.707175 1.058308 7.8086243 -7.093676 -9.196921 -26.39457 -10.187126 -19.668577 10.468141 6.671621 -9.079305 -0.4132819 -1.1765938 11.073328 -0.5603844 8.806127 -1.657126 30.148905 -5.868492 0.9139279 -16.698084 0.8454273 -6.649078 5.799405 17.060831	Vincristine is a vinca alkaloid with formula C46H56N4O10 found in the Madagascar periwinkle, Catharanthus roseus. It is used (commonly as the corresponding sulfate salt)as a chemotherapy drug for the treatment of leukaemia, lymphoma, myeloma, breast cancer and head and neck cancer. It has a role as a tubulin modulator, a microtubule-destabilising agent, a plant metabolite, an antineoplastic agent and a drug. It is a methyl ester, an acetate ester, a tertiary alcohol, a member of formamides, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a tertiary amino compound and a vinca alkaloid. It is a conjugate base of a vincristine(2+). It derives from a hydride of a vincaleukoblastine.
86289206	8.164409 19.072355 4.808729 -13.991347 3.9371138 -26.98737 -4.560111 17.991606 3.091939 15.47587 17.922043 -21.020636 -0.4013886 9.322516 5.120139 -13.777633 3.5831985 -2.8532674 -34.00678 11.663989 -25.600016 -19.989424 -21.76522 -21.766901 -20.16419 7.6618757 6.1206756 25.61757 -11.815623 -18.425886 -1.1061034 -3.9736354 -0.30569255 19.114822 25.101454 11.297377 1.6721135 19.820232 -3.2272983 7.3921824 -11.067698 -3.5239089 -4.5321198 -10.556649 -22.905945 0.83840865 7.682375 1.6888292 -3.1618724 11.664132 24.916126 -2.5548897 15.162538 13.108511 20.532778 -7.7596383 4.296161 -2.9854987 -9.042319 -14.704679 4.294543 -17.353876 12.179614 20.450493 -4.064879 2.7476645 10.523201 1.3825437 6.7642803 0.7607183 0.8153614 10.267277 -26.001461 7.877158 -5.06039 1.9720807 -21.906996 10.768395 7.894048 8.527171 -12.841837 -8.108265 -2.6941237 11.172106 4.323002 -5.411186 15.228693 8.391075 23.270624 -9.34491 -5.25267 0.71661 7.6053386 2.5574872 -8.271099 3.4323132 14.404862 -0.19471714 4.7496805 5.750885 11.15862 10.376443 -12.856477 -2.910188 -5.3244057 -1.3898293 -2.2853787 -1.3464595 6.9491076 25.64046 -21.175238 -6.2866836 -17.636368 -2.6076555 13.902763 -1.7803851 -2.8595653 3.0193849 16.50155 19.406181 23.012194 0.047007576 -24.225492 1.9687713 10.099434 -29.391651 33.572567 22.603441 -3.4863064 20.608646 20.300142 -2.7751925 -22.240547 20.606953 25.32374 -0.4302793 6.7500644 2.6380148 35.41604 14.088323 -5.5267076 -6.3354673 2.88032 19.711443 29.028934 -32.269062 -5.7610626 27.5583 -25.988905 2.934081 11.443845 -0.6748047 -29.031277 6.410243 -2.4643645 1.3122774 18.679857 24.565302 27.145258 -10.848843 -17.488731 4.5832596 -21.153719 -16.977995 8.253988 -12.534689 28.89963 15.708402 -21.481657 -0.62702966 6.8383102 18.552332 8.215541 -4.692579 -1.9667243 -11.615754 28.113028 15.809739 -5.868002 -15.400214 4.115895 0.4364521 -8.665276 -1.3513392 15.2647915 3.2944365 -4.9291787 -0.13882038 5.6008854 5.4751673 15.571241 20.165205 0.7538869 -6.670969 -6.7586603 3.5855386 4.234568 -1.5397338 -0.7696584 0.20784962 -10.46373 -9.192299 13.176244 21.715105 1.5471268 1.0017384 5.307579 -3.7780898 15.985894 14.173615 1.2807186 0.9757221 -2.637792 0.03568943 -2.259116 10.847692 -4.7321563 7.948219 16.59847 -0.5548055 -4.0752497 -6.423245 -12.252643 8.554984 -25.064243 -8.871964 -6.4962034 2.0019565 -2.1966038 3.0601618 -0.49270546 14.298361 -8.9851675 -10.027123 6.7908087 1.2238406 21.286234 -6.8141985 -2.9151897 -6.502762 4.490595 2.9446173 1.1742638 -9.451658 13.773162 1.2029843 1.6631045 -7.3683653 -6.6274695 0.28770155 15.920239 7.598025 6.9725842 2.2951708 -3.2623713 6.4284306 6.673814 -20.059406 -5.5031323 -2.031865 -0.75132793 -9.793279 -4.6778893 -2.8996096 9.878086 0.31458145 7.9656715 5.1959124 12.62877 -7.6808305 -1.1440074 1.791636 13.911028 0.69812024 25.784851 5.7829823 1.3009417 -10.571612 2.6355011 1.5460428 -3.728834 -4.156168 -11.178471 1.3802528 17.940598 -8.295502 -3.4580255 -7.626731 11.318667 -1.8097616 22.315765 3.779973 17.969467 -9.975328 0.8970227 -23.63863 -2.755914 10.410877 6.6900268 9.46584	(E)-2,3-didehydropristanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-2,3-didehydropristanoyl-CoA; major species at pH 7.3 It is a conjugate base of an (E)-2,3-didehydropristanoyl-CoA.
70680319	-10.629577 22.1024 12.261782 -2.3926072 2.615391 -64.68802 8.223076 -1.696593 39.142452 14.642204 -0.77562785 -15.280271 -30.429707 18.536766 16.812534 -8.918192 17.387915 -29.657722 -77.28285 36.70181 -19.163776 -51.587513 -37.128696 -16.653809 -29.255274 7.292181 9.742989 20.521374 5.279953 -21.80794 8.08361 -6.674601 9.971258 29.319786 54.643925 1.6840954 -16.39211 34.307625 8.61537 1.0539396 -34.941364 15.254988 -5.8894143 3.4591682 -10.770408 -1.148041 -2.9738781 22.619862 -3.5144117 69.27927 24.631672 -10.355378 33.580486 6.032866 52.2938 0.3650682 -12.361221 33.100754 -12.016445 -7.155095 15.668549 -23.565126 4.476525 18.03672 -21.720675 1.4180732 16.24368 12.713131 -1.3400635 -24.471254 2.914546 14.982012 -37.334213 14.455413 -0.6631768 -21.28399 -58.123547 36.038555 -2.2604988 8.8859005 -34.5207 -24.226795 -18.402336 10.523813 19.50394 -9.263907 28.950947 8.64242 27.322775 -11.199985 -5.7829227 0.3985994 -0.35193643 14.380191 -7.5673866 -14.907339 29.893013 8.524259 0.8768116 -12.548985 32.56024 -3.1803253 -45.38892 -2.3486042 29.080801 12.875425 -5.5608873 2.0495539 5.387639 19.073477 -25.335735 19.819601 10.307036 -5.703955 47.723904 -31.245274 -13.174309 18.681936 33.82767 26.218904 29.994164 11.030213 -36.12987 -12.62514 23.387402 -65.02227 55.6192 27.110853 -40.609413 28.115753 0.61910415 15.273957 -43.33364 56.288864 69.4423 14.204551 15.772227 -11.401303 53.40943 45.729733 -25.658466 -1.4217404 10.49824 15.375967 72.60136 -27.48423 -24.792631 54.648106 -41.82555 6.2863636 27.802261 13.806287 -32.11348 14.621693 0.605098 17.748146 59.940845 33.19081 66.07771 -15.099987 -62.294926 2.998727 -30.008158 -2.3691611 19.988194 -9.205042 90.625305 27.272472 -37.97245 0.27755806 27.14211 37.307415 27.442265 -6.5059114 -10.484416 0.6479566 45.366188 43.790363 -11.437076 -8.042487 -34.315487 7.475636 -32.75482 1.667251 4.08491 -11.354411 7.6223965 -25.666615 11.341711 -2.8485577 22.99507 17.395672 9.4316225 21.131968 3.880532 23.005726 6.147754 3.6189685 7.7707133 8.047786 0.44600248 -6.438955 17.748571 45.00282 16.300842 -3.5894878 -6.3967376 2.043035 -2.243382 25.477808 6.685953 -9.803425 -24.094717 -12.9853525 -16.646523 29.06115 -8.17822 -0.1461513 16.131178 -18.42473 -6.629234 -0.18968731 -4.263822 31.019594 -14.248015 -30.211226 -32.316914 11.610146 13.63241 17.686792 -0.8061224 8.117628 7.3721237 3.08194 -7.016799 5.846482 34.686825 -3.108661 -46.19655 -21.058113 -9.1123495 -3.118287 -1.2604811 -9.897848 27.382011 7.224839 6.107894 -24.05145 -9.107509 -7.164036 11.810243 11.489717 -19.687708 19.377619 19.509123 27.882244 0.97128063 -47.80957 -20.464561 12.071709 -22.44978 -20.960083 7.240801 -5.490945 7.040584 -13.145023 22.766516 19.694593 34.052124 -8.265886 3.1499517 1.352863 6.0273848 4.0092916 49.23811 44.98508 -6.618694 -22.14115 25.153425 22.410788 -0.32857728 -8.580988 8.843039 2.1975474 32.12184 -29.651659 -18.542116 -12.591954 39.726955 10.593643 18.949125 -21.40803 57.603878 -6.22134 14.628118 -50.520046 -9.694281 -12.18973 27.5529 13.391345	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups and the reducing-end N-acetyl-beta-D-glucosamine residue is substituted at position 6 by an alpha-L-fucosyl group. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.
10624721	2.1314673 10.23841 -3.8013532 -4.7627544 -1.1987815 -12.149146 -10.806428 3.6992807 -4.2859564 6.088814 11.82943 -7.230748 1.7740251 11.191271 6.68118 -3.6054506 9.459828 1.4147227 -14.719923 7.3345356 -4.443124 -7.4376626 -3.626358 -7.7967434 -3.1653175 -0.8846574 1.3987712 15.327394 -1.5517117 -7.277477 -0.019063294 -2.8009624 3.372075 5.558408 6.5415025 2.5809987 5.4995713 3.9552224 -1.9825299 -3.2048 -5.266947 6.7891965 6.6375885 -7.923608 -2.0665119 -7.712834 8.854444 -5.514859 -1.2581017 5.736261 11.254003 -1.9644159 4.7404156 3.210054 -2.466919 2.859216 -7.9267054 -2.7586143 -5.8915944 0.54336613 1.3528875 -0.89108515 -4.248336 8.055584 -2.713461 1.5172627 1.7739805 3.744593 0.76042837 0.38734958 -1.2295724 3.3096492 -5.3254995 1.1177211 0.6160185 -4.18764 -11.147485 14.497332 8.765015 11.776324 1.37025 -3.929069 1.6831596 2.8283482 -3.1641693 -5.115372 -0.5795057 -8.643069 13.432801 -4.9614577 0.114957064 -9.52795 -1.2020837 1.8977239 -1.5598682 1.6240274 0.730667 0.94381434 -9.903679 -2.7151396 -0.5981178 -10.838621 -9.288585 -2.8583612 8.527399 6.0124273 -1.0053008 -10.703188 2.3552506 1.3432766 -3.9942372 -3.9732933 -5.5067883 -5.499265 13.27766 -8.031985 2.5245774 1.9348199 4.620035 10.837694 4.499108 -0.3803438 -4.854859 -2.805497 15.050423 -15.241212 10.042453 7.574123 -3.3010948 4.765589 4.73912 0.7378505 -12.821836 4.030799 13.709703 7.356657 -1.9705318 -6.989282 2.561704 12.014249 -2.0076365 0.35139686 -0.43740252 6.402885 13.358581 -11.010384 -4.0367107 3.2289312 -10.289702 0.60974133 9.977048 -7.1905837 -18.40877 4.6590476 -0.42852274 -1.199837 5.1547318 0.87095577 3.8653274 -14.007389 -5.9560676 1.3583436 -2.9986484 -5.1654224 5.0352964 -0.67564446 18.42836 9.240781 -8.201657 -8.179851 -1.0572748 4.5551248 7.9931283 0.4890498 0.27708536 -5.6100283 4.853441 2.0923076 -7.6844583 2.947444 7.5260005 -1.3695537 -14.511924 -4.1305084 4.5071588 -0.05823241 -10.754739 2.422183 -1.962486 -0.029397674 8.892494 -1.3546019 0.9163273 -2.008676 -4.8222246 -2.0052977 10.736973 -1.968778 0.19008073 2.166151 2.7345266 -11.538022 3.4066365 8.590544 2.6993334 0.5683241 2.472663 -4.907951 9.27027 3.236445 -0.9683885 7.821373 1.4619762 -4.556772 5.886255 3.005221 -0.67589116 0.9662663 -0.5017568 -4.182239 5.8213186 -11.708233 -10.157825 -2.276468 -8.677278 -1.1651596 5.6630087 -1.4170159 3.0925627 -1.4155647 6.504352 12.30172 6.2409 -1.773035 -4.7662897 -1.6386139 -3.7714117 -0.2426196 -3.5470433 -7.288998 -2.2314668 -8.130716 -8.825679 0.64967674 -0.7314231 -3.60789 1.8969895 0.013536388 -6.901829 0.022011891 3.407845 11.168331 2.233561 -0.70395464 -4.523753 2.0953674 7.3071275 -8.460303 -0.12849626 -7.16046 -4.9351296 -4.8555713 -8.938191 1.899645 -11.101464 -2.4118295 -0.7152754 1.6939648 2.8669646 5.4845657 4.1320124 -6.0487475 1.9377728 14.000653 12.527418 -3.4509091 4.917493 8.884927 -0.13878061 -1.1114542 -16.787466 -8.738624 -7.1182485 12.349924 4.168369 -6.336018 1.6718509 -2.695109 11.357566 3.262823 1.9845574 0.2718848 12.73849 -0.44573477 1.4067483 -10.84929 4.5242534 -3.1654634 1.796009 9.618589	(+)-tephrorin B is a monohydroxyflavanone that is (2S)-7-hydroxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2 and a cinnamoyloxy group at position 3. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a cinnamate ester, a monohydroxyflavanone and a member of oxolanes.
92475873	1.3400674 3.3622994 -1.2407589 -3.1689732 -0.9450211 -6.0537453 -7.2094965 1.2967747 -3.433314 2.874353 6.220689 -4.3273406 -0.3305062 6.2863708 2.0546298 -1.3367469 5.7610755 1.289152 -5.4523807 5.366934 -4.0219 -0.6208937 -3.1136537 -5.2999096 -2.670597 -1.7468879 1.0594982 8.184108 -2.1596835 -3.8396358 0.5984198 -1.1622263 0.52742326 3.0174534 5.471726 1.0736299 4.2820745 1.6884007 -1.4703894 -0.4310139 -1.9935396 2.307643 3.0175388 -1.0201726 -1.7674106 -1.3996135 3.6246507 -2.9290795 1.6605926 0.7972795 5.097135 -1.7238971 1.0235718 -0.8825458 -2.524215 -0.50723875 -2.6332915 -0.26942316 -3.8236692 -0.24203663 0.6642477 0.2254549 -0.27535713 5.27722 -1.7786112 1.2504644 -1.9881701 1.0693014 0.43659854 -1.1559187 -0.41152468 2.3158858 -4.697738 -0.021662712 -1.1377782 -2.6455486 -5.232112 6.8831215 4.6160045 6.4066315 -2.2592545 -1.6059151 0.47862792 5.4341874 -0.41590783 -4.220546 0.6801928 -4.2576804 7.892015 -4.3695083 -1.6241173 -2.7073734 1.10284 1.492429 -2.8180819 2.0770442 -3.1963348 -0.36029536 -3.8252892 -0.007977031 1.4078829 -4.1774135 -3.9120977 -0.6310693 3.0210319 2.8256333 0.15133184 -4.726058 -1.8651025 3.6355262 -0.35784155 -2.0565648 -4.1967497 -3.7277126 7.645787 -6.5074596 1.4332967 5.6182814 3.5205705 4.4852386 0.86689657 -0.4808126 -0.30371022 1.4090083 5.9520826 -8.092302 7.214164 4.3657475 -1.2061895 2.1694121 2.7418778 -0.7156133 -9.101508 4.5067377 6.3856416 1.9557372 0.62396216 -2.4557767 2.9405665 5.8366494 -0.6599626 0.8876242 1.1904023 2.3506303 6.419609 -4.4263062 -4.0093417 6.0065055 -4.587155 0.94147897 3.7537894 -2.406329 -6.573459 1.7716401 -0.6286817 -2.049893 0.929272 1.2709887 5.0697427 -5.8825893 -5.645279 0.22785403 -4.4206495 -2.0110583 1.4774512 -3.0595143 9.451941 5.880756 -4.0092783 -2.8488066 -0.6052943 3.2264516 4.308067 1.6301377 0.69580007 -2.8856864 1.4584633 3.0524907 -5.3889666 -0.76558554 4.9131875 -0.4521957 -4.7347674 -1.2801728 3.1329348 -2.4606783 -5.0572157 1.6387483 -3.0242422 1.4409575 7.105358 -0.79250705 1.0178349 -2.2454207 -0.6071098 0.8504626 3.0345263 -1.3961347 2.0059628 3.616566 4.1174483 -3.0934567 0.7443305 2.0797815 0.6495342 1.4306861 2.4991539 -1.9702089 3.0779786 2.1202643 1.1712341 2.0855412 2.0156424 0.6169488 2.8105156 1.9264746 0.81381327 -2.405693 -4.2489915 -1.8285396 3.84071 -4.0332813 -4.370191 -3.8021665 -4.742142 1.111286 -0.14345126 -2.0483692 -1.0170083 0.8208618 0.2973231 3.5569587 1.6275212 -1.0852091 -0.65123373 -0.35378367 -1.6037608 -0.02442377 -2.5270987 -1.5992893 -0.9903724 -4.743352 -3.3453598 -0.060323954 -1.5383762 -0.41027477 0.37024546 1.6341223 -5.1889987 0.27742207 3.9566338 5.287302 3.002935 0.078253284 -2.5340998 0.34679118 4.445672 -4.3402886 0.065187454 -4.0937576 -2.9154055 -1.7036719 -7.1012483 -1.5129769 -6.029488 0.16579252 -0.4002477 1.283613 3.005691 3.332275 0.39950234 -4.9199347 0.72572994 4.912648 4.655385 -3.5931249 -0.100521535 2.3877542 -3.7995424 -1.5049617 -8.51064 -0.57345736 -3.6913261 4.0579166 0.18133953 -1.8746542 1.3054851 -1.0195391 2.9663017 1.311633 1.0177236 -0.6600499 5.933006 -2.1592255 0.08542838 -5.449701 0.33265567 -0.48584104 -0.1271776 3.4772248	Nigerazine A is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2R,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.
72193813	9.595768 21.63844 7.351574 -12.649508 8.897944 -26.686516 -5.400874 20.211107 1.1566149 15.073624 19.530924 -20.116674 -2.10661 4.3253956 3.8964062 -13.31376 2.2953465 3.0347273 -36.035324 10.812614 -25.823257 -20.89558 -17.364355 -25.768064 -17.971912 13.2865715 4.639329 22.001488 -12.343304 -18.181566 0.02699697 -6.2179775 0.8716602 19.152645 22.694681 12.282534 -0.52025384 28.999685 -2.870257 10.739888 -15.942708 -7.488678 -4.221377 -8.855989 -24.150385 0.83810574 5.788935 2.126919 -4.0505276 12.678399 26.849077 2.0944932 17.364307 13.659475 21.653606 -11.350371 5.2876153 -2.8688545 -8.442084 -13.953353 4.5056047 -20.435652 10.5315895 21.7056 2.8539302 -0.5274059 6.9770155 0.0022192039 6.6526155 0.61463135 -0.088663146 5.346344 -21.991957 12.332675 -3.851071 2.9982457 -17.763685 11.039886 6.781581 6.6810884 -14.265526 -12.249179 -0.7692673 12.006515 4.504641 -3.7487817 16.119383 10.981665 24.437756 -11.744522 -2.148686 4.571351 9.563489 1.5626478 -6.8299084 0.14267492 15.141305 -2.1236286 9.523208 9.663027 13.927744 12.61443 -13.959242 -2.3968883 -9.167915 0.7483469 1.6668768 0.36078554 10.106931 28.101469 -21.888765 -0.21095435 -17.433277 -3.11264 16.734806 -0.94224024 -3.5479693 2.933601 18.494406 19.224907 27.435766 0.46293575 -30.735905 -1.3381894 13.386479 -32.28852 32.446274 23.50074 -1.2201874 23.677929 21.581581 -5.605996 -19.656616 20.943327 28.243427 -0.9922495 11.302209 2.0712178 35.387615 12.753863 -6.511934 -5.6686797 3.8678086 19.980474 34.49952 -32.39125 -7.4715204 33.42014 -26.906239 4.0784097 17.23513 1.3383687 -26.60802 3.7214391 -9.753111 7.7160645 22.279247 27.739939 31.868856 -9.86064 -19.472075 4.1901407 -24.142326 -16.535894 14.928679 -10.769122 30.626245 17.755707 -20.919315 4.704544 9.61579 19.076826 9.669254 -6.8225 -0.5857803 -7.33024 32.87033 13.549423 -8.86939 -17.22723 2.6514792 0.5437429 -10.556478 -2.2880414 16.698254 4.026678 -4.7875643 -2.135402 8.746923 7.2204227 15.868935 22.535315 -1.2912225 -2.7966964 -8.41734 5.57449 2.5280604 1.8086953 0.9494416 -0.699399 -14.466743 -11.850683 13.394849 19.666346 4.5885234 -2.6947181 3.3508875 -2.7003782 13.400559 13.905462 -0.40474668 1.7941502 4.063054 -3.1144166 -1.7466089 9.615893 -10.191911 5.9609385 19.107883 -3.7861965 -5.132128 -3.83006 -11.687075 10.352436 -30.487627 -9.178767 -7.7392592 0.11404193 -4.454303 4.417947 -2.1050062 14.6523485 -9.807561 -10.123716 3.0948985 1.6580604 26.73093 -4.161953 -4.731609 -3.1825829 7.0283427 -2.905623 1.8310826 -9.450093 16.648699 2.261298 4.9105024 -8.281165 -6.724504 4.3491755 18.225143 7.0409045 5.002565 2.228872 -2.4154806 5.806111 9.415658 -24.649374 -9.991294 -6.818402 0.3624574 -12.324968 -2.299025 -7.125851 11.674538 -3.7293606 5.6192346 -2.0647779 15.987927 -8.441577 -3.7258823 2.8792183 14.275697 1.0975585 22.953344 12.720417 -3.9986923 -17.109024 6.3471503 -0.1606154 -1.6615831 -8.53936 -11.180519 -1.3740034 20.316153 -5.4457235 0.87024486 -7.671418 11.946301 -1.2708052 22.524042 2.9181678 18.93149 -7.016462 6.338427 -23.637562 1.102579 8.670418 9.16589 12.022599	(R)-3-hydroxyicosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyicosanoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyicosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyicosanoyl-CoA.
79129	2.5304077 1.124259 -0.4224162 0.30638164 -1.7524188 2.2368348 -1.5650795 -0.32726693 -2.271669 2.3034265 1.6059902 -1.0261731 0.79416305 1.6576655 -0.66460973 0.45876718 2.950635 -0.1660673 -0.89953774 1.9962531 -1.1049416 1.8747827 -3.3725991 -0.12288108 -2.2102554 0.21397462 -0.25612655 3.627539 0.14174348 -0.68333906 0.89079237 1.1174247 0.013055332 1.8862033 3.7141457 -2.8327467 0.027366519 0.8983121 1.0607766 -0.5686144 -2.649186 0.13829103 3.1492555 1.1172216 -0.19073573 -0.4805212 1.3986578 -1.8084745 -2.8332963 -0.09273823 2.5539446 -0.9006406 -0.17304802 -0.44243762 0.22726609 2.4840891 -0.2761174 1.9167047 -1.5583274 -0.20222172 2.1577852 -1.8044853 -1.1949245 2.803084 0.3680646 1.0387424 -0.79439735 0.9471833 1.2742151 -1.3253692 -1.4133883 1.7454889 -0.47645545 -1.0402889 0.8345457 -1.4045117 -0.09071387 3.60029 1.4061521 1.8307927 -2.0079377 -0.7810613 -0.8886862 3.747793 1.2981333 -3.3119152 1.1086324 -2.5365326 4.527154 -1.489327 0.9104194 -1.4135267 -1.4799103 1.1027734 -1.8665286 2.249847 -1.1782318 -1.8002545 -1.5279689 0.25133651 1.5306492 -2.8487241 -3.0748456 0.34826443 2.4756365 1.1831695 -1.279999 -1.3417488 -2.0062551 2.477991 -0.7332357 1.4271874 2.6375282 0.26165396 2.6220493 -1.6659758 0.024747804 -1.2337663 2.3322067 1.9932586 -0.9445848 0.47264764 -1.2328216 -0.6836398 1.5375655 -2.6662705 2.5042953 0.15384121 0.5997716 2.3499935 0.907057 0.2578255 -4.1011195 1.794866 2.3676026 -0.054744508 2.3614113 -0.27597237 0.8884181 1.7090763 -0.3773461 0.8765199 1.880002 1.928478 0.33202934 0.150181 -2.5243855 3.67854 -0.541304 1.5146115 -1.8953426 0.5144232 -1.2393454 0.8583055 0.7118436 -0.624593 0.7172961 0.71433544 0.89808923 -0.65593374 -1.0579034 -0.08089794 -2.3988 -0.38247663 -2.4178433 -2.6592538 2.9915154 1.655808 0.5531333 -1.4053723 -3.2673824 -0.395342 1.0145345 -1.3204948 -0.35432276 -0.18589792 -1.6359351 0.66241175 -1.0298787 0.08647465 0.61261034 0.79681087 -1.1859777 -0.0013967752 1.8812686 -0.6197829 -0.5780002 -1.2175556 0.022598833 0.98372585 3.1328626 2.745357 2.0381653 -1.3343158 -1.4425303 1.5629653 1.6449648 -0.98018444 1.552337 1.7132967 2.905716 -0.11607461 1.8471452 2.2310874 2.039856 1.435315 0.4450322 0.02725159 -0.42604285 3.598167 -0.23128472 0.35668525 -0.42693835 -0.8966024 2.9604316 0.7065751 -0.11733127 -2.0189092 -0.26077685 1.4355363 2.889578 -2.5289853 0.2320756 -1.7181629 -0.1516049 -1.6507064 -1.5542822 -2.0703566 -0.437922 2.274467 -2.7375457 -0.78179646 2.171545 0.96441185 0.7643154 1.887606 -0.93998533 1.0511454 -0.0014266521 -1.7775443 -1.0796604 -2.9889522 -2.0384133 0.40472424 -3.6153839 -0.34158778 1.3205029 0.90311337 -2.3766084 -0.44429523 0.8529815 1.0208235 2.8619945 2.3870327 -0.12435657 3.1856382 1.6275766 -3.6323047 -0.24129292 -1.4961747 -3.0461955 1.58148 -1.9735278 -1.1982205 -3.0079525 -2.1180553 -0.011579372 -0.9861023 3.232735 2.2824984 -0.8367081 -0.38349354 -0.84108377 2.4710922 2.42039 -3.2712827 -1.13984 -0.09045115 -1.400507 -3.226833 -3.1354299 -3.5343473 -2.9999104 0.38308942 0.47303805 -3.4660149 -2.6557474 -1.4541488 1.601111 1.7056226 0.80608237 -0.25339285 1.9029173 0.562019 0.55353117 -2.1196594 0.35861433 -0.5463921 -0.2846037 2.0832598	Cyclohexyl isocyanide is an isocyanide having a cyclohexyl group attached to nitrogen. It is a conjugate base of a cyclohexyl isocyanide(1+).
192372	2.4702454 5.246428 -3.6749387 -2.8485718 -4.7128105 -4.1884346 -5.9022436 -1.2444282 -1.0409387 2.2374585 7.2586164 -8.127801 0.83319163 12.901224 3.5334547 0.66438746 6.998179 -0.7879287 -8.296204 6.537739 -3.9268441 -5.380408 -2.9081278 -4.265678 -3.7926672 -0.61824477 -1.1636674 12.001435 -2.0507329 -4.6979513 2.1850884 -1.0178792 0.721415 6.544016 6.295238 4.6419196 -0.018784866 2.384506 -1.7863394 0.4503651 -3.0453124 3.5603232 5.8210516 -6.4495645 0.044233054 -4.570915 5.730352 -3.1734507 0.27986926 4.2773395 6.237911 -3.6508799 2.3288548 3.7038112 -0.05815725 2.9545128 -0.38412023 -0.14601499 -2.4386435 -0.92711484 -0.3253876 -4.299419 -3.3818192 7.7571306 -2.5231397 -0.9256007 1.5843189 3.8512664 -0.068648934 0.34278744 -0.75866675 3.186134 -3.936717 -3.2084937 1.3287041 -3.5708003 -4.759373 9.971324 7.6895766 8.093903 -0.31072742 -2.6960819 -0.8906576 4.956235 2.4096498 -4.4185543 -0.7808994 -4.503918 11.577542 -3.9567678 -0.5950191 -3.274637 -1.7640889 1.5879351 0.9435659 6.786378 -0.36937928 2.6229575 -4.406139 -0.8109075 -0.50693536 -11.074428 -5.992656 -1.3383023 3.0455866 2.2824113 -3.7451553 -7.5638137 -2.088627 4.0390744 -3.863206 -1.5217739 -2.8378234 -2.1417224 5.8603187 -3.682703 1.9267757 0.617535 2.18378 6.3575907 2.0641158 1.4108684 -2.9973545 -0.8206684 7.588158 -8.829897 8.599013 3.6657598 -1.927294 4.5907407 5.2365446 1.3092993 -11.146157 1.6241635 7.38678 3.7106404 0.07696019 1.970855 6.691187 7.565472 -6.012675 -1.0256277 -3.5533888 2.6463585 3.66946 -7.2933455 -4.690569 2.6738765 -3.648123 1.8846911 -0.4597756 -3.1586022 -11.6712265 3.3813422 1.9397372 -2.532179 4.268049 2.3629503 2.6466255 -5.9519405 -3.2333004 0.9317806 -4.325527 -3.8351974 -2.158086 -2.7115893 7.110412 4.498208 -3.0137815 -2.3529432 -0.63725054 3.091509 2.7138414 0.3078084 -1.3367988 -3.0280974 1.1499357 5.873325 -3.740224 0.82680565 3.3281217 1.0730642 -5.968092 -1.356843 4.1313605 -1.7790269 -6.4083633 4.2110343 -0.50912774 3.0684624 5.533434 2.5251312 3.357589 -4.9039946 -1.5566074 -2.1367478 4.9295177 -2.7844524 0.8459241 0.5264029 2.8158083 -2.512394 3.4742005 5.0164733 1.432182 3.8819761 2.896415 -2.1994834 3.677825 4.5497093 -0.88652635 3.0208852 -1.5725327 -1.3586805 4.6454105 0.99104786 -0.15139383 0.9179021 1.157702 0.9937193 4.6504016 -6.5571847 -5.3844614 -0.35051823 -4.919029 -3.6134596 3.8904243 -0.63547224 0.7002896 -0.3152426 3.2248926 6.363166 2.1677866 -4.3627157 2.2765582 1.0287968 -0.05416047 0.68463445 0.25693053 -3.938069 -2.8081827 -2.7601676 -3.412289 1.3155696 -3.6449604 -2.4910057 2.7373145 3.8504665 -2.8970737 -1.4286386 1.602502 3.3504658 2.7765281 -1.5878935 -2.333065 2.1165051 3.4713967 -3.2387488 2.8887084 -2.5043528 -4.331126 -0.65369093 -5.5196614 2.0187006 -7.4044614 -0.81731844 1.0668232 -0.33929983 2.5182703 1.8003246 2.0555897 -3.0185115 -0.51690865 10.420126 7.5836654 -4.705108 2.2434304 4.2401023 -1.4725642 -5.046877 -11.547644 -4.4538736 -4.395913 5.266643 2.9629214 -4.877124 -2.2738304 0.5053009 6.52958 0.41011232 3.057584 0.97779846 9.996642 -2.5769744 -1.9387864 -8.69685 0.08844823 -1.5440644 0.328129 6.742025	Triptoditerpenic acid B is a tricyclic diterpenoid with formula C21H28O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monomethoxybenzene and an alpha,beta-unsaturated monocarboxylic acid.
71314663	6.311214 9.109743 -0.14594294 -3.6082172 -5.2823305 -16.688076 -3.4109325 0.8539839 7.0487957 10.557835 4.269234 -9.2428 -5.9957814 10.755365 2.4857774 0.8206093 12.217699 -5.687063 -19.143435 10.64752 -10.189423 -14.74854 -12.099347 -4.712642 -13.701005 4.797651 3.899927 17.98558 -0.92029357 -8.5128765 1.3298491 2.200621 -0.23766944 11.973452 19.5338 0.097547546 -4.042095 8.759841 -4.11577 2.4861457 -12.031117 3.1600895 9.768715 0.26119363 -5.2821608 -2.243449 2.5230608 2.551365 -3.0281162 15.281288 8.198372 -5.1870213 9.369689 -1.5321957 10.014905 6.2543597 -1.4666755 10.543867 -2.5185182 -1.0280677 8.049047 -11.366011 -1.7633357 14.17722 -8.328013 -1.9237137 4.6720176 6.8886366 3.3369896 -8.464922 -4.5976486 6.5759773 -11.624315 2.1775606 3.7395542 -9.534047 -11.876238 14.071567 3.3974187 6.180559 -7.971072 -6.3163276 -3.7381701 10.35293 5.15881 -9.574277 8.6538925 -2.3822641 15.121262 -6.572691 4.3908186 -2.1379447 -3.7631242 4.7317405 -3.844392 2.9826102 3.404763 2.1300805 -3.701641 -5.377397 5.412836 -8.693536 -15.022254 0.12238467 9.557155 7.016957 -10.290288 -7.311193 -6.019738 10.53153 -12.222967 4.4265933 7.8067894 -1.2428867 12.452267 -10.976861 -1.966136 4.246082 11.213798 11.293085 8.242029 3.786513 -9.473772 -5.0252275 8.707147 -19.26548 17.766352 8.803804 -12.158614 11.0271225 4.6499596 3.57202 -15.140743 9.068158 18.460562 3.2674184 8.584631 2.7730992 16.250349 13.059127 -9.9478245 1.3871555 2.9964476 6.315355 11.331644 -8.681783 -11.056609 12.975894 -10.725996 2.2670317 1.4398685 -0.100366384 -10.610328 2.868161 5.0494165 0.45107895 15.952744 8.862444 16.119347 -5.943628 -18.47735 2.2857103 -10.057797 -4.9855022 -10.537135 -4.631215 23.28873 7.4360275 -11.4868555 -3.4329195 2.220058 9.514349 4.507377 2.4766579 -4.5028114 -2.4484258 7.5127106 16.257828 -5.471843 0.85157424 -6.2659125 5.9721475 -12.888905 1.1082923 6.1457934 -0.9471146 0.8041142 -6.1049576 4.590496 4.015231 11.901892 11.033491 6.8560925 -4.434257 2.422893 6.5048375 8.859269 2.91731 3.6984973 5.0801907 3.2021341 2.162425 9.729556 13.506685 6.8287845 4.7869563 3.3125677 0.9361036 3.0322123 10.542791 2.269964 -3.1906178 -9.9296 -7.754934 0.32315433 6.6399 -0.08554444 -4.9174237 2.227248 -2.8756332 2.9761407 -6.8403587 -5.78344 5.63498 -2.6021276 -11.696346 -10.336371 3.6308029 0.7643817 8.429017 2.131651 0.057196468 3.8861086 1.3891189 1.1856344 5.157531 11.085037 0.49412492 -6.386911 -11.002325 -8.912848 -2.4650538 -5.357899 2.7571335 -1.448269 0.17562336 -1.1758181 2.2115412 -4.563986 -7.1042504 7.2453427 2.2597308 -6.950538 5.8936586 3.598122 12.598581 6.4421897 -11.461255 -2.6312418 5.3026114 -8.944882 -0.9997381 -2.7705944 0.639504 -3.6213737 -4.414044 5.5553417 -1.7582021 10.486337 -1.6391462 -2.6643882 -1.9264684 -1.9304663 6.425003 15.306035 6.4145703 -2.369449 -6.782909 0.3287501 -4.5352283 -8.201914 -4.851922 3.232791 -0.5123852 4.55365 -12.134351 -14.017779 -5.629892 15.207562 5.5282073 5.587802 -5.7989993 20.619001 -1.1557647 -3.5709271 -19.165953 1.2086176 -5.637748 6.8315325 6.8478827	Chenodeoxycholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of chenodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-).
91848035	-1.7709501 8.278199 5.382493 0.06974545 1.0223671 -21.844141 1.9456855 -0.40826175 13.592349 4.4460363 -1.0885254 -6.106303 -10.736578 8.813091 5.8003864 -3.4836264 5.6699133 -8.637379 -26.389278 12.389604 -5.922524 -14.792924 -12.088432 -5.4835963 -10.125792 2.55664 1.6973107 6.312135 1.5355024 -5.3934755 2.4545462 -1.4521468 3.3894985 9.075406 18.814201 -0.88317484 -5.9300714 10.724662 2.1887844 -0.57471997 -12.8171215 3.4158785 -2.305286 1.5757457 -2.6533477 0.6816421 -1.0653461 7.655287 -0.85585296 22.280106 6.954878 -3.4522927 10.563466 0.7992052 15.418295 0.41136825 -4.5554585 9.5606 -4.30641 -2.3061688 3.7802367 -8.145031 0.09086111 6.138033 -5.4225907 -1.34819 3.7557025 4.800617 -1.517823 -8.767619 0.73825955 5.1462507 -8.446399 5.289131 0.9579298 -7.1751494 -16.885767 12.763921 -1.9137901 2.0077605 -7.8251824 -7.3073554 -5.1982956 2.2994654 5.1264167 -1.175769 10.536107 3.159914 7.806916 -4.144595 -0.48027408 -0.88689697 -0.7871225 1.8746178 -1.0465809 -6.5225286 8.535939 3.888687 0.04160665 -3.6483707 9.7445345 -0.5083304 -14.57464 -0.14306226 10.353244 5.3447886 0.19036993 2.9283686 2.2644808 3.8033988 -7.074951 7.277378 5.9114976 -3.160025 15.893296 -10.295683 -5.6132526 4.2852874 11.345274 8.655904 10.854209 3.8200178 -13.570818 -3.753462 6.129571 -21.095692 15.969582 7.997347 -13.194615 7.938436 -0.51953876 3.6912258 -11.485268 16.750778 23.053038 5.528678 6.6902013 -3.1472073 14.933782 14.325062 -9.842735 0.4516203 5.206963 4.271294 23.865517 -6.6296096 -8.906486 16.879976 -13.779404 3.0322838 10.635984 4.435222 -9.953457 3.2377696 -0.76153445 7.5365524 19.575129 10.903632 20.515308 -4.2803864 -18.596073 1.2694969 -8.805896 -0.644625 6.444218 -2.4718807 30.984413 7.2282743 -10.283807 -0.23843825 8.207652 11.692983 8.736975 -3.7523668 -3.7513595 1.5334946 12.947918 12.1142645 -2.4779718 -1.0606167 -12.174957 2.8989885 -10.530934 -0.42262542 1.303602 -4.3703437 4.6601396 -9.68294 3.6640832 -1.6414406 6.578718 5.7093506 1.7516487 8.022833 0.5189777 8.812185 1.419108 0.8598067 2.0377414 2.4748602 1.9809328 -1.112562 6.0232553 14.112791 6.619773 -1.3362002 -3.7464883 0.45758167 -0.6135749 9.234029 2.3636034 -2.5419986 -9.113796 -4.76705 -6.3405747 8.544154 -1.8340701 0.73379326 5.3989525 -7.922188 -3.2346988 -2.6706088 0.43135822 10.559104 -4.1970215 -11.173345 -10.459075 2.303302 5.9073057 4.2480807 0.6944906 2.8736832 4.2042885 2.7154624 -3.2931824 0.77670014 12.824971 -0.6884463 -15.011259 -6.483019 -4.4901843 -2.7028408 -1.0130461 -1.545841 9.518027 3.321752 1.5348825 -7.7109513 -2.5250118 -2.00587 3.3650775 3.5836916 -7.704556 5.5606413 8.372866 9.28907 -0.404258 -16.417084 -8.062093 4.107311 -8.6294985 -7.125806 3.5384064 -0.6351039 2.0909038 -5.309009 8.009384 5.0227065 9.844093 -1.3205744 1.3011386 1.2521445 0.41897517 0.14539486 17.130886 16.242023 -0.6584034 -7.582719 7.4122005 6.822692 1.7706128 -4.048743 1.4363443 -0.2739964 10.825925 -9.710246 -6.819787 -4.989274 13.585152 4.2208977 3.7354567 -5.3182273 18.574957 -0.94931984 5.372488 -14.835271 -2.0316203 -4.1537833 8.402136 4.1935325	Alpha-D-Xylf-(1->3)-alpha-D-Xylf-(1->3)-D-Glcp is a trisaccharide consisting of two alpha-D-xylofuranose residues and a D-glucopyranose residue joined in sequence by two (1->3) glycosidic bonds.
9128	-3.2690823 4.903149 -3.1433651 -1.4429853 1.966218 -7.8075037 -8.881973 4.5695744 -4.8338094 2.7970169 5.3737097 -5.3661547 -0.03247332 8.94057 5.836557 -2.784273 4.422004 1.1969957 -9.619979 3.601459 -5.624687 -0.026695907 1.495135 -5.8724446 4.0463443 -1.397113 -2.4028459 6.942137 -2.8731875 -3.558332 -3.6098542 -1.7874875 4.8638678 0.9566911 -1.711406 3.6988764 2.949917 1.612397 0.8613579 0.7965754 -1.7862407 3.329866 2.1836638 -4.7603526 -0.55596626 -1.6743253 10.030684 -4.1634994 -1.28137 1.6475599 5.6609945 -0.072400406 3.0090609 3.7768092 -4.686612 -2.407896 -5.413644 -7.6052265 -6.439539 -0.07888423 -1.1564491 2.8707833 -2.0516615 -0.36918727 -3.1320379 3.2150395 -3.0293787 1.2044581 -2.485299 3.1728718 -0.86264503 2.47747 -0.39352298 1.1016309 -1.8995442 -1.8620394 -3.1651628 7.242846 6.924155 8.93679 3.5502605 -3.5264173 1.2788047 -1.4298487 -3.6652896 -0.07410374 1.6268138 -3.8711927 5.9187393 -1.6158917 -0.7247395 -8.969963 -1.1113617 1.3072712 1.6663834 1.1935884 -1.4063389 0.1260482 -8.935817 0.363968 -6.086617 -3.5534418 -4.9903274 -1.7520411 4.7221136 0.28235698 2.1466148 -6.838187 3.195765 -1.6347467 -2.7953002 -4.4371448 -5.14003 -2.4391277 9.386692 -5.1259117 4.718684 0.5432842 1.7324188 7.307337 0.8549362 -1.0206538 -6.5442324 -0.55789036 10.122623 -6.0895624 2.0348701 6.853535 0.051256992 0.66441536 5.797701 2.1607008 -7.2017965 0.07154198 6.8588285 4.272567 -5.2104187 -8.804657 -3.0410113 6.649551 -2.8023582 -1.2457334 -0.3455348 5.914112 10.061986 -3.551095 -0.012109013 -0.3712726 -6.8543506 1.5956583 12.035822 -6.7669635 -14.190465 2.2424603 -2.8021395 0.34420323 2.4340744 -1.0296972 -1.1723888 -9.643455 0.34337267 -1.0686297 -3.7571797 -3.8562212 6.6828156 -2.5717628 9.321593 3.2268867 -3.5608218 -5.3282456 -2.2974496 -2.586241 6.5980415 -1.390316 4.569439 -4.154448 3.127721 -2.4468422 -6.9416385 -0.1730831 11.023444 -1.034454 -5.728522 -1.8440824 4.060522 -0.5207151 -8.628577 2.808952 -4.025585 -0.037637025 9.542535 -4.8678246 -1.729872 -2.7648995 -7.233248 -2.739248 4.3474607 -0.18808717 -3.6821818 -2.1563032 2.8564537 -12.58784 1.618813 1.836122 1.0909073 3.302899 1.0514313 -2.768744 8.699101 2.798831 -2.2867863 8.900226 0.3570145 2.5864732 6.079535 2.397873 -3.2346609 3.3411508 -2.9187002 -3.9811387 2.277354 -11.211381 -5.948717 -7.1887255 -6.921964 0.41649675 8.589352 -2.1578114 2.5268312 -4.346737 3.3043573 10.681933 3.1587536 -1.4856927 -4.2285132 -0.77903473 -2.8865466 0.5483743 2.9302173 -1.3193164 0.6887616 -6.703274 -3.5855362 0.18709426 -1.3662696 -2.241528 4.5647373 0.630602 -6.1276417 3.152089 2.7274957 5.5680003 5.49784 -2.6128716 -5.376072 0.27173352 4.119199 -4.545981 2.0641937 -9.123315 -0.929842 -2.837794 -7.5233665 5.964785 -7.953763 -0.8587905 -4.411745 0.34016758 1.0141804 6.615727 4.6071854 -3.0213509 0.9509703 10.691257 11.948552 -4.3572235 4.613971 7.174085 0.57428485 -1.9382293 -8.204173 -10.849897 -5.9045157 8.253759 2.7018168 -4.5836587 6.390164 -0.9958181 5.7920666 -0.42000046 1.1120145 2.6352952 7.15545 -2.606931 2.630243 -2.2728999 1.6929098 0.43985808 1.0441374 4.234515	Benzo[e]pyrene is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. It has a role as a mutagen and a carcinogenic agent.
72193722	8.413043 19.874327 6.97831 -9.432404 5.701149 -25.095854 -4.2586207 17.508146 4.9563146 13.701988 16.921715 -14.039871 -2.129551 5.751121 4.298741 -12.909265 4.6588197 -0.21723145 -31.042933 11.500287 -22.997065 -19.357807 -19.469 -18.449055 -16.710503 9.658884 5.1301417 17.804703 -9.0532 -16.799183 -2.666044 -4.9445944 2.965979 16.939661 19.11256 8.611475 3.3074067 21.65339 -0.43532518 8.48161 -15.011822 -2.1742604 -2.925491 -8.17128 -19.413448 1.8562799 7.6328983 0.06399861 -5.2428994 7.830265 24.182032 -0.8327286 15.151148 12.420279 19.903347 -6.120508 4.008421 -3.301854 -9.5093 -11.659941 6.1412044 -13.19399 8.6292515 13.765571 -2.345635 -0.7209422 8.274693 1.1355473 6.5788536 1.0508454 1.3487445 8.403237 -20.412922 7.0489993 -3.7934282 1.2372192 -18.807697 6.6899595 5.695387 6.1736436 -9.497013 -13.43589 -2.2600238 7.4572806 3.2282975 -2.376257 12.333743 10.96878 15.773949 -8.494 -4.445822 1.6162728 6.497878 3.5656257 -8.465007 0.58727664 15.818325 -2.0602677 5.736322 4.298477 10.7320795 8.723673 -11.565942 -2.456341 -5.745013 -2.637761 1.0114031 -3.2690601 8.977134 22.700445 -18.96692 -3.6579242 -13.3843975 -1.9445577 15.724268 0.36840844 -1.58321 -0.60737276 14.520108 14.157455 21.79263 -3.3157723 -26.311756 -1.357376 11.474738 -25.070623 29.03273 17.531872 -0.98111653 20.846346 14.9288 -1.8834612 -17.634243 18.258501 25.050484 2.084692 9.149834 -0.42413336 29.765673 14.394608 -1.4065605 -6.009974 4.1907787 18.567396 28.905169 -25.112219 -4.817873 27.939827 -22.580294 3.3291533 15.46782 1.8594637 -24.101007 0.761837 -6.1148825 5.330744 19.82534 21.843094 24.69087 -10.20532 -16.799305 3.6748312 -20.877996 -12.786873 10.470613 -13.649298 27.331053 13.295614 -19.796335 0.9996522 7.6320233 12.991786 10.807394 -6.913442 1.4704266 -7.6538525 25.601871 11.051802 -0.5238693 -9.085472 3.6125736 -0.56939083 -8.2709055 -2.2069411 12.656474 0.9035871 -4.205782 -1.8780472 4.247283 2.2966092 16.184216 15.983567 1.4571041 -2.9056475 -9.898394 4.565994 3.057011 -1.2545875 -2.347549 -2.4970136 -12.401453 -11.236805 12.162406 19.463161 2.3766909 1.9688958 3.5990705 -1.6946301 13.701056 14.0532055 1.3048264 2.570895 0.43862736 1.5131402 0.4285099 9.439629 -7.1903443 5.828762 14.958333 0.12575625 -2.5213156 -6.9955926 -10.785323 8.554933 -20.180756 -10.666184 -3.4507923 0.4790238 -1.3970647 -1.005074 -2.1615925 13.297878 -7.8912077 -7.929904 2.5442247 2.1945102 21.36642 -5.231845 -1.8304578 -3.5344043 8.688007 -0.64796853 -1.7359065 -8.076834 13.933626 -1.7808471 4.0372934 -5.3930297 -4.174416 -0.00013911724 16.083458 7.5183773 5.0538406 0.3963654 -2.693702 7.9957743 7.0147696 -20.589745 -5.8302484 -6.2474318 0.32804644 -10.215165 -1.6951311 -4.1222115 7.6068797 -3.501389 4.894932 2.3375945 11.680113 -7.7720823 -2.1096718 6.930843 17.20736 1.6953983 22.498941 6.831631 -0.45416856 -14.327283 0.046207845 2.4258657 0.95030975 -7.2351394 -9.660107 -1.5100636 15.618567 -8.1761 0.031316295 -7.9752846 9.230339 -4.3318605 20.734848 1.6275537 15.845164 -6.308686 4.5294037 -18.386662 -2.2067087 9.04726 8.614403 9.087705	Octanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of octanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an octanedioyl-CoA.
9543236	4.413264 21.12353 3.5925565 -6.3007364 6.1086774 -26.467869 -1.8096712 14.999392 6.183252 13.297133 13.902015 -14.265338 -2.1703749 8.245144 6.0648317 -7.685481 7.9194317 -2.0224135 -34.867107 15.448363 -20.021202 -19.84285 -18.76475 -16.203022 -16.525517 5.2278266 5.383589 18.722176 -6.9511194 -14.696876 0.12155337 -0.81998694 2.6513186 15.981287 18.942787 8.446729 3.9748366 18.97287 0.40925545 3.6197805 -12.810274 3.3880138 -5.4200025 -7.7986574 -19.950716 -0.20728187 7.5752716 0.88533753 -1.9850962 12.072975 20.63668 0.14213036 12.101013 10.856394 18.907236 -4.420123 3.3840392 0.13105762 -8.196269 -14.053911 5.419442 -12.907697 13.416353 16.426506 -7.4615226 -0.4744203 7.7174425 1.80321 5.2423973 5.390466 1.5128355 9.626299 -22.414368 9.708567 -1.5108297 2.8738596 -19.015232 9.297382 6.1397486 7.6061606 -10.281422 -10.043594 -1.3537556 9.273986 3.6157417 -5.0036764 12.731931 6.7973294 16.72387 -9.229578 -5.466963 -2.1831338 6.5027237 5.503926 -6.4935822 0.3545441 14.465391 -3.137586 4.856114 1.4834831 10.931392 8.043008 -12.670684 -4.0181785 -0.36672288 -3.7635093 -0.5791714 0.71470314 6.5444536 21.850523 -18.256372 -5.6800203 -13.321988 -2.070352 14.103205 -3.5199077 -2.7101634 3.511856 12.659046 13.380046 15.796991 -0.9719927 -25.248013 -1.1487999 10.45326 -20.652641 30.074863 16.338875 -5.3896694 20.627787 13.835744 2.3822935 -19.813025 20.68818 27.564266 -0.6848807 5.9695272 0.6163087 29.673006 16.963583 -2.5690749 -6.6469803 3.0162642 17.669346 28.870682 -24.394432 -6.1464 25.921656 -24.061228 4.527015 16.187159 -0.037880912 -25.477211 4.827856 -6.993824 6.05557 21.62033 21.445978 24.586075 -12.849609 -15.541419 1.0328237 -21.776442 -10.829001 7.8216095 -12.250698 32.40856 11.602434 -16.21876 -2.0245655 6.3269863 13.144666 14.014388 -5.892557 1.0638325 -6.0612354 26.039064 11.379252 -2.630296 -5.3919873 1.980581 -3.7230115 -8.617048 -1.4649857 15.507837 1.9558718 -3.8200402 -3.2906823 3.796805 -1.4230314 17.339462 12.915058 4.5031404 -5.020044 -4.812113 7.878425 4.1312327 -3.4564815 -2.8012137 -2.2449615 -8.760953 -11.121364 12.613444 16.665335 3.20815 3.4805076 2.9100769 -3.6807342 13.011887 14.227235 6.148739 4.6272173 0.2272354 4.206916 0.8887802 12.648175 -6.332725 8.169956 13.014921 -1.4905931 -3.5308144 -6.684334 -7.806386 9.332077 -17.462547 -9.573353 -6.416119 4.0890384 0.96839845 -1.2124153 0.6148099 13.4293 -7.7449746 -6.133767 0.42967063 2.0267062 17.67397 -4.0287695 -4.898509 -6.4769344 6.6963506 1.6468232 -1.1687076 -6.075029 13.692669 -2.723163 0.010113491 -8.764059 -4.8946347 -1.9325956 15.569197 9.349577 4.949021 1.4213555 -3.9339647 7.997242 5.4761124 -20.602863 -4.605857 -1.6631042 -3.0059648 -11.2693205 -3.5866444 -3.0095828 6.2829523 -2.5976832 9.083538 3.3691905 9.5309925 -7.4847965 0.16761552 6.087797 12.429937 -1.3246311 23.756763 5.7010183 -4.553162 -14.376434 -0.5450953 2.1021755 -0.27146232 -5.0767293 -7.157342 1.3887501 12.978876 -10.922613 0.44471097 -6.176982 9.652223 -6.817285 15.161145 -4.9317493 15.952434 -7.782073 1.7084734 -20.36139 -2.7661734 8.497472 7.5570765 8.155149	3-hydroxy-5-oxohexanoyl-CoA is an oxo- and hydroxy fatty acyl-CoA whose S-acyl component is derived from 3-hydroxy-5-oxohexanoic acid. It has a role as a mouse metabolite. It is a hydroxy fatty acyl-CoA and an oxo-fatty acyl-CoA. It derives from a hexanoyl-CoA and a 3-hydroxy-5-oxohexanoic acid.
440236	-0.3271091 5.114421 -0.4001115 -3.309877 -1.0287234 -7.4623065 1.6316631 3.7240858 0.28594634 1.802352 3.0836382 -4.279469 -0.2959348 -0.86802095 -0.79492426 -2.5277603 1.6532457 -0.36881697 -6.721308 4.3329797 -3.9494426 -5.629842 -4.236925 -3.5632133 -3.4507556 0.6035893 2.218662 3.2501473 -2.3468168 -4.387456 -0.8310749 -1.626249 1.6633182 4.3525515 3.7489629 3.6003628 -0.16279176 4.202529 1.045462 3.767263 -2.3359013 2.2881868 -1.5357108 -2.1166947 -6.812157 0.7719179 0.6282523 1.9157263 -2.0502772 3.5158746 5.16909 0.24710058 1.776916 3.8383877 6.0267115 -0.6613207 0.63328195 0.610068 -1.6295903 -2.2677987 0.8072859 -3.4531736 4.2636223 5.13106 -4.005086 3.7919977 2.4046504 0.80367565 2.938639 1.1171228 1.4487127 4.0488834 -7.0329156 1.7184336 -1.5910064 -0.9179392 -5.9902864 1.2991278 0.63291186 2.8474731 -4.275872 -3.7856772 -2.2623155 2.3979123 1.893883 -2.4840899 1.8243626 3.0407333 4.443159 -0.6154444 -0.8330846 0.6021288 1.1941684 3.2935152 -1.6754886 0.55142426 4.679272 -2.1322975 -0.08525884 -0.48788053 3.6466305 1.6382362 -4.959603 -3.5708742 -2.26522 -1.8179862 -2.2825844 -1.0029209 1.2257066 5.425725 -4.1054606 -2.0597515 -3.4403331 1.1082758 1.3848633 -1.2720745 0.6711713 2.335118 2.0218732 3.7475348 2.9548364 0.72701615 -5.409003 -0.9019808 2.0805364 -4.8205967 7.9512434 7.0364523 -1.4279518 3.8167725 4.862373 2.3488247 -6.048709 5.858279 6.8016286 -0.56056863 1.5132521 0.05635798 10.739755 2.4629307 -0.8883759 -0.6248016 -0.41442043 4.6594815 7.60851 -8.657299 -1.8487692 5.438988 -4.684287 1.6018751 2.5641181 0.2716222 -6.757228 0.99289095 0.06877741 1.6439657 7.127978 4.6280265 7.7097654 -2.355837 -7.735238 1.0949336 -4.6922293 -3.3628092 1.0716952 -4.4646664 8.67392 3.367672 -5.6996064 0.7239997 2.1216278 5.157228 2.9576015 0.943755 -1.2257036 -2.09494 9.787868 6.5144134 -3.1865203 -4.94977 1.7755976 -1.8797843 -4.6071615 2.226919 3.9493237 2.1603253 -1.4323516 0.31069514 1.8888052 1.7113452 4.844371 5.913032 3.4847918 -2.8767047 -1.4437753 1.3042285 3.9905794 1.9478738 -0.8512725 -0.91491383 -5.7837014 -1.8329668 3.3081532 4.637863 0.46733987 -0.4949054 2.5506458 2.3668952 3.4302769 5.196941 0.628357 0.25031197 -0.029024519 -1.9354465 2.1378255 1.4574612 -4.5414033 0.022900395 6.065417 0.6282654 -1.9919084 2.6150663 -4.062521 4.0510516 -5.5691457 -0.57217216 -2.2597244 3.611828 -3.7917051 1.8764219 0.8896327 2.3293262 -4.9390583 -1.5601339 0.20084995 1.263725 3.9096446 -1.568729 -3.4342895 -0.88427687 1.5731202 1.4378644 -0.5436849 -1.4448537 2.440537 -3.093416 -1.2507067 -1.0750747 -1.4984628 0.56619537 4.4086905 1.3757001 -1.117858 1.6004816 -0.8833269 0.6603174 3.220024 -3.7208643 0.2496101 -0.0140544325 0.28821307 -4.694377 -0.26318553 -0.7172845 1.7446277 -0.08267595 2.1420035 0.31962 2.88377 -4.200135 -1.3235729 1.3143338 4.072462 1.20665 4.7706847 2.5920806 -2.2297754 -3.3341603 -0.6575622 0.13535899 -2.3629465 -0.030193478 -0.57180893 0.21658103 3.5263996 -2.5267558 1.7538786 -1.1481223 2.8294852 -0.60229164 6.387784 -3.2147896 3.8733573 -2.6007216 -0.73547375 -4.823208 -0.48057646 0.39235368 4.7867846 3.0390508	N-acetyl-L-gamma-glutamyl phosphate is a L-glutamic acid derivative. It has a role as an Escherichia coli metabolite. It derives from a L-gamma-glutamyl phosphate. It is a conjugate acid of a N-acetyl-L-gamma-glutamyl phosphate(3-).
74822	3.0879614 3.270702 2.7676296 -8.991772 3.841171 -4.132383 -2.6476855 7.525698 -7.3464456 4.2934384 6.044606 -11.139416 0.6958334 -4.560896 -2.6480787 -5.056335 -3.5731397 7.514464 -9.899817 -2.130768 -6.7576766 -3.8151052 0.55165637 -17.529182 -2.1857696 11.131823 0.0039039142 9.822854 -7.3245335 -5.393135 2.0999799 -5.8468194 -0.86387503 6.4270897 8.007998 6.9439244 -8.167664 18.989986 -3.701299 9.003326 -3.295427 -13.337273 -0.38333732 -1.7849206 -11.96387 -0.484878 -3.9882154 4.393726 0.06587522 8.616622 7.7595396 4.8235745 7.0293665 6.6044083 5.1318703 -10.538195 2.275623 -2.1267638 1.7614353 -3.7830262 -3.4426932 -13.798145 0.87912124 15.795676 9.87814 -0.059955396 -2.7958956 -2.009961 2.9219177 -3.2058685 -1.3242106 -4.64975 -4.202575 8.579491 -2.1931524 0.3664112 0.9337125 7.8942804 0.9124733 0.19608483 -8.637599 -2.0621092 0.8636959 8.384399 2.6487827 0.4236949 4.9953814 3.2829387 15.299936 -7.6377225 3.7956057 9.431861 7.721043 -2.8090348 1.6395901 -2.4484897 1.2017924 -0.053446226 7.5362544 11.56213 6.9053574 7.1846786 -6.1503377 0.3510336 -11.61665 8.029707 3.719182 3.8062475 5.626128 11.566704 -5.828502 9.587313 -9.194878 -2.542624 2.3163555 -2.1792407 -1.4662199 4.6236157 7.5628242 12.843202 15.113384 6.195967 -10.391876 -0.4427813 4.153588 -17.855904 7.5611567 12.183414 2.3893788 7.0523777 14.579825 -10.515993 -4.1940594 4.896489 7.8392754 -3.1551173 7.4850206 4.1434317 16.131893 -1.9259831 -10.183642 2.6099606 0.93687546 5.6863523 13.695612 -18.093288 -7.8203654 14.450503 -10.281549 2.3404038 5.1701107 -0.4810536 -6.8243365 3.9705312 -8.353931 5.7241225 7.4045706 13.2437315 18.406822 0.44431943 -11.162238 2.3027194 -8.104943 -9.432569 10.247723 3.2472892 6.5753493 12.444324 -4.7242365 9.882678 5.5191135 10.814192 -2.3962224 0.6372631 -3.552867 -1.0676209 16.60114 5.76872 -17.056004 -17.249235 0.73873615 1.9431828 -5.3679175 1.4055222 9.009898 6.004766 -1.6476141 0.46912774 7.12882 11.749991 2.4072814 15.810254 -5.346092 0.5059532 -1.1360431 2.557208 -0.29466122 9.219407 7.50437 2.58747 -9.090831 -1.6937662 4.583984 4.63305 2.4981825 -11.621695 0.708136 0.15666685 -0.9387868 0.22459954 -6.0093284 -1.3756655 7.427935 -12.77053 -0.20911568 -2.1697369 -10.01739 -1.401033 10.771319 -5.740392 -4.9235125 6.873441 -6.3585076 5.7625446 -23.217146 2.549809 -6.5022917 -0.42040062 -8.26271 10.089075 -1.2007773 1.9691732 -7.4022455 -4.7562823 -0.2875834 0.51783216 14.25914 1.4879678 -4.8428216 3.0521784 -1.7519742 -5.7428 4.727895 -3.1232755 4.383502 6.017152 4.469937 -3.9684465 -5.2011385 9.815867 7.1283226 -2.346852 -1.5456789 3.0152824 2.1167889 -4.2818284 6.649712 -10.631522 -10.1723385 -5.9991207 0.8795193 -7.190652 -0.7065401 -5.7081656 7.6320767 -0.8879597 1.1214077 -10.112462 9.894103 -3.2052786 -7.622992 -5.7455807 1.2562085 2.8343806 -0.0638925 14.6096945 -5.749831 -6.1791477 10.197905 -6.2974234 -6.8157663 -2.8210344 -4.4491234 -4.4913125 11.093951 4.833906 2.197458 -0.024239838 8.062073 8.297851 9.591511 3.5812414 6.7046514 1.0478526 4.955137 -9.464736 8.441178 -1.0410142 5.678084 7.1319385	Heptacosan-1-ol is a very long-chain primary fatty alcohol that is heptacosane in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a plant metabolite, a marine metabolite and an algal metabolite.
56951724	2.3742554 26.013916 5.328083 -22.756102 -8.484291 -49.526417 -3.1471508 13.807242 16.633347 27.429914 16.804417 -22.684057 -4.618834 23.41755 19.379421 -25.9037 20.193321 -11.975292 -77.34361 8.689545 -13.397188 -41.53711 -33.310585 -33.305508 -31.388128 3.8746629 10.585851 52.1272 -10.802058 -26.481 -2.241828 -4.2405086 12.160149 23.624138 60.837868 10.294362 -9.135923 33.101402 3.87409 0.9837594 -11.804057 -2.3616323 -5.3334866 -17.720724 -26.942232 11.35227 -0.6212226 16.789545 -7.080048 49.468346 36.03766 -16.25375 41.618202 24.028948 45.83156 -8.292219 -16.022131 8.611461 -14.325569 -20.670082 21.176922 -31.093037 2.334233 38.169014 -20.254429 8.515663 15.295885 -1.0320991 20.43494 -17.925629 14.081767 21.377598 -47.04161 15.473161 -7.652539 -10.720884 -51.18137 29.513527 7.5791597 -6.9361324 -31.188276 -16.213104 -17.44334 13.958533 13.57565 -2.4794316 23.834185 2.9546545 31.083157 -13.341754 -4.7342043 7.8547444 21.628735 6.9454966 -6.558212 -11.802208 33.66302 6.0374455 12.687637 -10.715495 28.730078 -1.684858 -45.22891 -11.576216 3.9356208 19.845861 -2.3120072 -3.8070881 19.42587 21.371502 -25.20936 18.512455 -17.967363 -8.050677 24.279354 -26.002996 -21.233313 14.824247 37.12415 44.51562 46.089355 9.063634 -6.697702 3.3533013 16.260014 -79.94975 54.414097 39.999184 -28.150911 38.506973 15.241567 -0.01775363 -45.355328 45.534515 66.71678 5.023972 13.395942 2.1598625 73.80633 48.92731 -33.774063 -0.11215705 4.1467357 26.12242 60.556538 -71.24856 -20.404839 42.988304 -59.740337 10.623026 6.6964583 8.663622 -56.846348 19.122097 9.709792 9.581456 51.936523 51.621918 77.07624 -24.008986 -71.22941 14.220029 -24.661047 -23.722742 20.331116 -10.264467 61.595898 39.14111 -40.734737 6.270602 27.709608 48.745228 12.342243 2.6530902 -21.66476 -7.312777 54.431282 44.235245 -15.28728 -17.845013 -21.23829 7.629161 -39.36734 -3.847801 22.948198 -1.0301927 -3.3984437 -15.335545 7.5464764 3.3211737 14.164729 46.432617 15.451783 4.824425 0.8598185 18.735523 22.003212 2.8760867 6.191168 15.551135 -3.744321 -1.8397098 25.080652 42.767925 10.240494 -6.445166 0.5703324 -6.9397454 8.84482 22.261162 -13.212157 3.1622026 -16.469582 -31.035215 -0.9594539 7.925329 3.2984517 -1.9531457 33.478615 -17.28311 -7.473726 17.558004 -18.361876 29.830782 -39.76021 -7.180637 -28.287441 10.206389 8.809086 14.577549 3.7510936 14.09432 -4.4185605 -12.343878 5.046721 5.5037985 36.565655 -17.62683 -37.373337 -31.922153 -9.870566 5.42789 -1.5930223 -15.102595 14.173263 14.323426 2.6673853 -12.932916 -12.509277 17.146257 15.024219 3.785497 -11.116693 14.015981 19.823406 12.106738 13.282005 -47.48148 -21.450308 0.48818082 -18.66808 -38.308407 -3.4476705 -2.145606 8.197254 7.702251 23.56181 17.777746 30.851313 -10.81019 -11.152211 -2.1712809 16.162552 7.6712794 34.033585 48.972736 -2.3706589 -15.240015 24.043993 12.985237 -19.9461 14.300198 -16.84398 -7.0679245 37.08993 -21.723795 -15.040597 -16.614439 49.415623 25.33168 30.899977 0.19762406 46.99405 3.013618 9.469704 -42.462006 -1.5281749 4.4186006 24.388538 13.879411	Beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-) is an organophosphate oxoanion that is the trianion of beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
24778937	7.4925666 12.755626 5.1551023 -12.896253 5.1396794 -11.19763 -7.413174 9.646208 -11.186287 10.050416 18.21332 -14.015985 6.2328033 0.5561194 -0.38050637 -9.774854 1.1351247 12.59124 -23.896074 1.2729553 -7.7653627 -7.931623 -0.125494 -21.454926 -10.448852 13.772697 0.05788488 22.449087 -12.296891 -14.61175 0.38932264 -11.24636 -5.2222643 10.61748 20.222008 13.608261 -6.446688 28.339918 -2.631877 12.253402 -3.6545954 -16.458801 -4.688592 -7.760727 -21.908613 3.6132112 0.17923382 4.1891165 -2.695355 8.122098 18.243273 6.060574 15.234015 8.867446 11.677088 -15.942187 0.7451978 -2.2721367 -2.2606304 -9.524485 -1.1637752 -21.231976 2.553782 25.339415 9.272783 3.7014954 1.9729812 -4.327475 12.025114 -9.638396 1.6445338 -0.84711576 -12.051154 11.060031 -2.9131815 5.0797334 -9.333105 14.231384 5.9771285 6.6503057 -11.594049 -1.2624639 1.0503147 14.908062 2.702526 -0.63092375 7.4882126 6.9092383 25.781923 -13.566828 2.4263492 10.340497 15.911714 -4.5965767 -4.0041256 -0.54113334 7.5154743 -0.542515 11.994026 12.780642 11.48012 8.35406 -9.300489 -1.7275885 -21.341402 9.064596 2.8783205 -3.5821261 10.047248 21.102556 -12.2511635 6.082464 -21.916935 -4.8903837 4.546836 6.905821 -8.2558155 8.968729 12.927587 17.563732 27.453066 3.4969072 -8.901099 0.45961496 11.898192 -40.457794 20.869114 28.003418 -0.41858953 20.09994 22.765575 -15.421141 -10.21794 9.050353 16.813736 -3.5103538 9.594534 4.8285246 28.584015 4.9660745 -12.151422 2.5682054 1.2852769 8.993773 24.220705 -32.20073 -6.2832522 24.596788 -19.502182 1.094758 5.573983 -0.13207328 -20.919788 4.4330335 -9.297844 8.796691 8.358666 22.847855 33.319237 -4.6388407 -22.173506 9.95726 -11.8895855 -14.834746 18.704277 -0.5014726 10.391823 21.804989 -11.489594 15.822573 12.124321 20.73452 -1.394547 5.0495334 -4.058546 -0.56330013 32.083164 9.195842 -19.918602 -21.924126 2.421773 5.1155715 -10.57512 -2.7707772 15.030188 8.446332 -7.5295606 2.1694565 8.733312 15.530693 7.078076 29.37325 -2.272781 -3.6678448 1.0317782 3.4649081 6.0147705 12.908074 8.696766 4.9334483 -13.182657 -1.2303636 6.991042 5.2434187 7.7257056 -10.236066 1.703571 -2.5447454 4.163051 2.889777 -10.747228 -0.65863407 9.348486 -18.49617 -0.47549775 -2.0831246 -7.5367656 -3.4580364 21.376844 -6.6813745 -7.6853285 15.389542 -12.663318 8.556832 -35.862164 3.2063537 -13.256933 -0.80296975 -9.286122 11.937444 7.43702 7.2554474 -8.477258 -12.939985 5.5889707 1.6082251 25.148914 -3.4138136 -13.233858 -3.6552563 -2.6732843 -2.7575533 7.0656543 -7.501583 6.1657906 6.9560804 1.4513949 -1.9192259 -6.2534614 18.719843 11.893506 1.9547682 -0.039875492 2.1058943 5.069382 -6.0201526 14.272127 -14.085726 -13.990677 -10.253204 7.7556844 -11.621529 -3.0691385 -10.939772 15.3152685 0.692875 4.2236633 -11.196951 15.848041 -7.377874 -11.223256 -5.175217 5.8967524 4.118583 4.3391438 26.19794 -5.902133 -9.005535 15.0635 -9.162997 -8.424146 0.31173673 -9.823895 -1.9490955 17.201395 10.372797 5.9874077 -8.148944 12.350243 10.840212 17.175129 6.6553082 12.774746 -3.9937005 11.97267 -11.960181 4.6402125 4.718348 6.7508802 10.3395195	1-[(9Z)-octadecenoyl]-2-[(6Z,9Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:3 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid and an oleic acid.
124202052	4.3863773 16.561895 4.9193206 -5.4894204 6.9477735 -27.480927 -5.460071 12.054932 9.170871 10.104153 11.605899 -17.133099 -6.874341 8.230399 4.9022164 -8.11017 -0.21541932 -4.013349 -29.678823 10.49995 -17.059258 -16.175455 -20.929981 -8.879823 -13.324536 6.493153 -1.4091741 9.976399 -1.7854296 -14.348725 1.639281 -2.2226553 3.0282075 10.02089 21.237158 0.61729807 -1.9216354 14.092929 4.7611737 0.5244802 -15.393373 -0.28237075 -4.7677073 -2.9969306 -12.531423 1.9337987 3.7235386 3.072263 -3.8763285 12.382446 17.913446 -4.6545844 11.945103 7.371053 17.551369 -5.3259387 -1.4310355 -0.5734838 -11.54743 -7.433172 5.7844152 -8.697704 6.5753093 6.7169156 -7.2471247 3.0465665 5.872316 2.767158 2.3845198 -1.8867667 2.2023985 5.3585362 -17.368147 3.5432768 -4.083377 0.1762051 -17.398228 10.026111 1.4134548 8.202817 -8.462859 -11.054256 -4.0532866 7.0619707 1.3885024 -2.3654394 14.865121 8.041419 9.862957 -4.7719817 -3.5775812 -0.8902048 1.7352661 -0.2869476 -8.517792 -0.5262586 11.597155 -1.4554386 1.4752284 -1.572975 9.832924 4.295114 -16.509933 -0.90878636 4.38941 -2.7323236 6.286242 -2.823518 4.36766 13.487752 -12.833275 0.48978508 -3.768082 -1.4641216 21.032745 -4.832992 0.44512677 0.21262173 17.760233 10.517893 19.04418 -3.0030148 -24.231554 -0.6238464 9.744099 -21.791698 27.314407 15.139918 -4.60514 12.816086 8.577765 3.7248874 -15.143524 18.064445 25.56711 2.8662472 9.738688 -2.9698963 23.24256 12.786495 -0.34575775 -4.7151885 6.4129233 11.74536 25.578262 -12.2752285 -4.080214 25.532862 -20.05653 2.28192 14.221181 5.033697 -22.011042 -1.5459273 -1.4903277 5.3889503 21.840174 16.303162 19.287432 -6.3525276 -14.155348 1.0433544 -17.188854 -7.689422 8.56809 -13.997806 31.680607 8.875351 -13.034646 -0.21020505 6.5946193 8.291879 12.140935 -8.108614 0.98628837 -4.2468824 16.437809 6.764471 3.700126 -5.340685 -3.4082263 2.3417766 -6.253573 -5.875735 9.192164 -3.885885 0.11764257 -6.395163 4.0549326 -1.5418986 17.264658 11.045358 -0.56954086 1.206933 -9.758431 5.791986 -1.0694861 -3.6451364 -0.9661628 -0.78547746 -6.3313684 -7.64176 9.031193 17.285564 5.704542 1.8695734 2.3583112 -3.0665221 9.514656 13.895811 0.85224843 1.5829375 -4.291861 4.932568 -4.418742 10.748567 -1.1637912 5.9139447 9.381708 -4.1357193 -1.7845528 -13.033301 -6.570155 6.4632645 -12.135559 -11.787341 -7.3856688 -6.739849 1.1561841 0.8848467 -4.298481 8.8644905 -2.5530233 -1.3489531 1.4546925 1.3948029 17.569227 -3.5477388 -4.0694003 -4.047214 3.6916945 -4.8255663 -5.1775627 -4.434929 10.946866 -1.4768676 1.0439987 -5.355814 -3.1150577 -1.6010692 9.214374 6.6331067 2.7596638 5.9600773 3.4314241 13.554041 -0.07673122 -23.037874 -5.3697352 -2.6049309 -3.7612736 -6.387054 2.8606994 0.40507978 6.5059714 -3.1911576 4.317973 6.672917 8.495439 -0.54387605 -1.8084595 6.763444 10.766725 -2.7701945 22.010485 8.371189 5.0989685 -10.737312 1.6038989 5.5165305 5.6914306 -10.357114 -5.712899 -2.2537305 12.349689 -12.1820545 -2.488206 -8.705647 7.2042084 -4.621918 13.351021 -1.8733389 14.413678 -7.7535233 4.253361 -14.895707 -6.260737 3.2419999 6.3075924 7.4223	N(omega)-(ADP-D-ribosyl)-L-arginine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of N(omega)-(ADP-D-ribosyl)-L-arginine; major species at pH 7.3. It is a conjugate base of a N(omega)-(ADP-D-ribosyl)-L-arginine.
10312147	-3.0983949 7.83432 1.2103931 -4.147419 0.98933786 -22.427711 -5.380039 1.3408681 7.4953895 3.6574929 7.433185 -12.160061 -5.7603254 19.119757 13.037458 1.1511855 10.246555 -5.1899614 -29.819418 13.419448 -7.644305 -16.839045 -5.0542393 -10.730382 -4.283352 1.7404352 0.1149301 13.558947 -0.9393354 -3.9069014 2.3352313 -1.4507358 7.7891436 9.656249 12.268469 2.725367 -3.0634727 8.496163 1.34635 -3.5849383 -11.867768 3.1537964 -1.5324805 -6.2179546 2.5075812 -1.804477 9.027611 -0.30663335 1.2092372 23.78168 11.091816 -2.2814777 9.473791 4.378508 7.906475 4.1967525 -10.843687 4.228857 -5.254201 -2.022397 -1.536146 -9.503383 -2.854166 6.213758 -3.7458348 -4.002868 3.713439 4.795831 -3.3079395 -1.9416938 5.1133246 2.093707 -6.0265255 4.6976085 -2.1102023 -9.518477 -19.014866 20.47899 9.460594 8.348383 -3.830842 -10.209109 -3.189437 0.9856244 4.4274516 -3.3823237 5.4382753 -2.2334905 16.629013 -7.6881075 -0.92277384 -10.116893 -1.5106716 0.25000018 1.2406927 -1.8214784 7.1838207 2.526768 -6.5368853 -1.9248779 8.284289 -9.3372965 -18.109016 -3.6745882 14.747274 4.5288486 -2.250528 -2.6384466 4.6672864 -0.4202513 -10.427976 2.2692916 1.4155468 -1.8367103 21.285366 -12.711828 -2.189975 2.1884766 11.094344 12.927088 11.902904 2.3154144 -14.721048 -5.9473624 13.241873 -21.33625 13.686231 13.175404 -15.75393 5.7997913 -0.11842814 3.898141 -17.19001 7.634308 26.810884 11.127098 2.19492 -9.08237 14.142575 17.397564 -9.58911 -1.7775886 0.7595418 7.2973337 25.806183 -12.387775 -7.0119877 10.607872 -15.236844 3.2026114 16.454674 -0.39104375 -20.822903 5.019328 -4.811009 9.713923 19.98832 7.6408324 11.15632 -12.072851 -14.78439 0.9033833 -6.1100135 -3.7093875 13.032002 -4.536942 30.867039 8.744297 -7.3669267 -6.431102 5.0520844 10.289955 13.300324 -5.4783316 0.6299159 0.74283326 12.640887 7.977251 -7.2134547 3.8355427 -4.003623 -1.6503733 -18.181389 -3.9097881 5.760412 -4.709008 -1.6786907 -3.9309437 0.7725497 1.2966508 9.907443 2.450162 3.0290475 5.8139896 -8.243637 5.1785746 5.6969414 -2.0750284 -0.58259594 -1.9786047 4.5192533 -9.526225 7.4823585 10.792386 3.0267942 -1.6675107 -4.5919085 -1.1504223 5.000829 8.002832 -0.17622009 5.164862 -6.4563756 -3.0500169 0.48070955 6.6577168 -1.515497 4.9416146 1.9979326 -9.713489 1.4225146 -10.943107 -5.928134 4.607819 -7.9094305 -8.958261 1.0216435 -1.341136 5.234746 -4.1514072 5.526955 10.890573 6.0441976 0.25797164 -7.0472703 -0.2213678 4.4797196 2.5217226 -9.29233 -7.1282425 -1.7746227 -8.834289 -6.1243176 0.19312993 9.486458 0.44819683 3.1494708 -5.408488 -3.7863564 0.43569943 2.4072993 9.227559 -1.5537808 6.6990843 0.5497941 5.711158 2.8802464 -17.647507 -3.0168655 -3.0177324 -6.436994 -9.407681 -3.0175028 4.2569237 -7.686622 -3.2181504 4.124255 3.65157 6.5606103 5.5868864 4.8621826 -2.8930595 -1.4788024 13.109929 20.713587 7.706267 4.5171585 1.1233468 7.266148 4.3449216 -7.116752 -10.811023 -3.3785675 6.8215837 12.913223 -12.819191 -0.45472363 -5.0372877 15.698922 4.3218656 1.980098 -3.3722079 19.663845 -2.7549934 5.7641854 -14.648435 2.5061884 -7.8095136 8.430924 5.611726	Cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside] is an anthocyanin cation that is cyanidin(1+) carrying a beta-D-xylosyl-(1->2)-beta-D-galactosyl substituent at position 3. It is an anthocyanin cation, an anthocyanidin glycoside and a disaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside](1-).
73064	-0.5284848 2.3079798 -1.4461498 -1.8809347 -0.024713278 -4.325732 0.18330008 1.4611374 -1.7589457 1.0113158 -0.07033396 -4.149895 -0.45344788 -0.879243 -0.8775988 -1.5852318 0.57254696 -0.717238 -4.853287 3.1156273 -2.0973983 -3.387241 -0.46223307 -3.270598 -0.61583334 0.52560735 0.9496655 2.3773513 -1.4662699 -3.3414357 -0.7111806 -1.2637337 0.36569712 3.2231274 1.5397146 2.2937448 -1.4743544 3.6612325 0.42272335 3.6452506 -2.4351764 1.4188086 -0.31772643 0.013858601 -4.50526 0.36623973 -0.37610954 0.91729 -0.8950755 2.7188687 1.6524829 1.7713945 0.6643585 2.0339928 0.7703403 -0.14791235 0.92841583 0.056775972 0.08619302 -2.3399315 0.6022184 -3.0884132 3.2350276 3.085017 -2.830757 1.4784055 2.266969 1.4825556 0.23100868 0.4894129 1.5542656 2.2201502 -2.7964506 0.35617608 -1.1920649 -1.1061496 -1.3893605 0.9190506 0.41468507 2.454949 -2.9556425 -2.5379164 -1.2466407 2.8425472 2.1146657 -2.6542063 -0.73317575 1.7292203 2.0335636 -0.10816015 -1.101097 0.68462235 -0.39765692 2.273663 -0.39271843 0.9905551 -0.12074873 -1.2444558 -1.1360884 -0.4447717 1.5932038 0.07047686 -1.8144268 -2.4894772 -1.194995 -0.69376934 -1.7904291 0.55964357 -0.90799177 1.4355503 -1.595136 -0.6417577 -3.1013875 -0.1757602 0.34373102 -1.2259698 1.9688075 2.5618637 0.39638147 2.488038 0.61468554 0.05045262 -2.7584689 -0.87085676 -0.2979334 -1.4236326 3.3745575 3.7366676 -1.5922964 -0.14757366 3.353217 0.18071714 -1.8892635 1.7317412 2.3481855 -1.0949038 -1.0332861 0.6749926 6.7428985 -0.09777417 -1.1515363 -0.5570813 -0.33718982 2.4377182 4.4352174 -4.61424 -1.6435608 2.7628176 -1.7517062 1.0937625 1.3131568 -0.8842368 -3.338394 0.7820006 -0.31046772 1.699583 4.2259297 2.9394922 3.482624 -0.75898004 -4.3634405 0.2793073 -1.0263293 -2.0770774 0.22420855 -3.2935672 5.523145 1.8182623 -1.3195816 0.5706815 -0.33946866 1.8972511 2.781551 1.1524384 -0.39073253 0.13159668 5.4663186 2.8335638 -2.7498386 -3.74961 2.0402503 -2.184314 -3.1333082 0.22572511 3.264609 1.8759775 -2.4662352 -0.018246204 2.4655507 2.4344575 4.715154 3.3912187 0.9666485 -1.1780977 -1.543617 1.3347993 2.6111515 1.6987349 1.5944175 -1.6697656 -3.5334382 -0.7831866 0.9157423 2.2783215 -0.090612054 -0.8211725 1.6880498 0.55172396 2.3365886 1.8752438 1.1336281 1.0957253 0.42106044 -0.91437835 2.4140224 -0.53365993 -3.0526104 -1.3634169 2.8209965 -0.26375395 -1.0725665 2.5375314 -2.181061 3.2382946 -4.8599606 0.59273005 -2.0455139 2.4827437 -2.576983 1.7857603 0.645646 1.6138833 -2.631664 -1.4892142 0.7268832 1.2556837 2.972289 0.018404335 -1.8911672 -0.94027805 0.48608252 0.4849063 -0.2712343 0.1895597 1.5026878 -2.390998 -0.6875609 -0.4641592 -2.5732572 -0.7638383 3.863928 0.99817425 -2.1037939 1.0073416 -0.8948416 0.1241774 3.4652698 -2.209121 0.059282213 -0.39918855 0.40826213 -3.650806 0.38956606 -0.75141907 0.7184384 1.0281701 2.1345155 -0.52612627 1.8047805 -1.5504411 -1.8849921 0.9289784 2.3628383 1.9733299 2.3206315 0.5543076 -1.5556914 -1.7663863 -1.4323967 -1.5615375 -2.6917112 0.03661746 1.7398095 -0.31924406 1.9160647 -1.1440268 1.1470749 0.47902226 1.5471092 -1.6095059 4.4595103 -1.9238281 2.0939517 -2.2951858 -0.9560042 -4.5544195 0.25835708 0.09334462 2.7981958 2.403775	Isoglutamic acid is a 1,5-dicarboxylic acid compound having a 3-amino substituent. It has been isolated from the extracts of the algae, Chondria armata. It has a role as a marine metabolite and an algal metabolite. It derives from a glutaric acid. It is a conjugate acid of an isoglutamate(1-).
5282729	1.880698 2.2311344 0.7590145 -3.7627864 0.12708426 -3.1077995 -2.2967892 2.559569 -3.9391105 2.6862974 4.7980995 -4.701232 2.1290846 -1.2372516 -0.23332033 -2.1092436 0.7979631 2.685744 -5.7663436 0.46097618 -2.192329 -2.3448458 0.7997096 -7.7559123 -1.9693726 3.440191 1.0834382 6.242151 -3.5016384 -3.7769623 -0.0101632625 -2.4605308 -0.48425353 3.8074312 4.976545 4.032163 -1.6058513 6.779971 -0.43962106 4.136526 -0.7772862 -4.0159326 -0.44463885 -1.3845999 -4.9083943 0.91683906 -1.1023753 0.97736806 -0.5310945 2.8069513 3.8356447 2.2905028 2.501975 3.2993367 1.661566 -3.3183777 0.08122109 0.19781658 0.7534605 -2.1899781 -0.4036881 -5.1812944 0.44630384 7.0687737 2.244003 0.7605442 0.023583114 -0.22786185 2.5999572 -2.4353542 1.2818673 -0.85912925 -3.3910456 2.0689523 -1.3273209 0.09091229 -1.9360723 3.9170213 1.8832488 1.4461699 -3.5526586 -1.0149884 0.27311257 5.0076575 1.027066 -0.9204649 -0.83798015 0.6793226 6.0403414 -3.304181 1.3970065 2.9116898 3.6635675 -0.12234492 -0.05494994 -0.6734737 0.4053175 -0.7914053 1.8011802 3.3272307 2.8021274 1.4815221 -3.0744636 -0.55100626 -4.111672 3.404313 0.38483715 0.5831119 1.9506366 4.399485 -2.164664 2.2960167 -5.456757 -2.543795 0.7781042 -0.69147956 -1.7249463 3.9936793 3.559548 5.662066 6.46303 1.2459145 -1.0996464 -0.84961104 2.635381 -8.037773 4.2449183 6.143947 -0.92786527 3.641766 5.259428 -4.108896 -3.5532506 2.4858165 4.016179 -1.2085526 2.4282756 0.81571525 7.85546 1.2305498 -2.6921775 0.94107693 0.08152582 2.461033 5.565722 -9.210875 -3.6369905 5.6565123 -3.954421 0.45030612 0.16912422 -0.63440174 -4.094552 1.8675001 -1.5292294 1.4489231 2.350107 5.0360866 8.038538 -1.3043175 -6.036892 1.9202427 -1.8412142 -3.72481 4.1404753 0.21813525 3.377154 6.1155486 -2.8439653 3.164387 1.8773077 5.6642804 -0.52888876 1.5391625 -1.5783659 0.3018509 7.338497 2.6433463 -5.875857 -5.815287 1.0785929 -0.16902143 -3.5991993 0.5360116 4.185293 2.3086903 -2.3751795 -0.11449266 2.024056 4.064893 1.7105536 6.645855 -0.42208344 -0.4252835 0.54948866 1.8843158 2.7219656 2.5703232 3.2572253 1.1338588 -2.9228425 0.19319862 1.5940144 1.8640026 0.12910473 -3.9096355 1.2242324 -1.0846758 0.9389835 -0.30348152 -2.618104 0.5490895 3.6255581 -5.194087 2.0662093 -1.354146 -2.9243815 -2.5436428 4.2487774 -2.048298 -1.8530053 4.534308 -4.0438185 3.1624665 -9.016378 2.373182 -3.4596384 0.62522805 -2.7794945 3.7180934 0.70363754 1.5486325 -2.436294 -2.3447807 0.041248135 -0.36962324 5.1969123 -0.87318975 -3.7237637 -0.7217158 -1.3876555 -1.3816091 1.351242 -0.7493281 1.1302713 1.8356544 0.7956003 -0.9027199 -2.8693206 4.171659 3.8556283 -0.17306992 -1.1468898 1.4397242 0.8727789 -2.2822568 4.379568 -3.4468553 -3.4823396 -3.0380888 1.0236739 -3.193007 -1.6908956 -2.6594822 1.7525197 0.9056824 2.5457418 -3.3726027 3.934126 -1.805696 -2.5799255 -2.455918 1.0414262 2.183337 -0.827559 5.82151 -2.1709604 -1.1361375 3.3348396 -2.4147127 -4.2069726 1.3831048 -1.159254 -0.80893946 3.458357 2.6984336 1.250903 -1.2392173 3.2118607 3.8342946 4.2599144 0.68310106 2.5654085 -0.6387465 1.3804357 -3.3667746 2.5397868 -0.017341405 2.3799956 3.020181	2-dodecenoic acid is a dodecenoic acid having its double bond at position 2. It is a dodecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
91854812	-3.4090748 6.966977 3.1909235 -1.8014247 -0.7869322 -16.499907 1.0644515 -0.40875193 8.550477 3.4838986 0.18114889 -4.190357 -7.841512 3.968442 3.0695496 -1.4295367 3.8225152 -6.9240136 -19.727211 9.32208 -5.590493 -12.939622 -9.563146 -5.0385885 -6.281694 2.3562279 3.0016701 5.427026 1.1699299 -5.586725 3.0641818 -3.275611 1.7455801 7.3964763 13.373351 1.330142 -4.495077 8.658764 1.4237233 0.4927112 -8.670806 3.3032906 -1.3762383 0.23770545 -3.372781 -0.5780635 -0.97250265 6.7030787 -2.076392 17.660048 6.1572113 -2.2435822 8.1711855 1.703853 11.447364 0.21686022 -1.8928086 9.257267 -2.7865143 -2.5548675 3.911338 -6.630469 2.7160487 5.71205 -5.3348355 -0.081801295 5.6821337 3.3035066 -0.80016434 -5.0925364 0.67039996 4.6326084 -8.5996065 2.5341141 -0.7371913 -4.8980947 -13.322891 8.933761 0.2256715 2.3577812 -8.968172 -6.2142267 -4.122712 2.7082772 5.5553346 -3.1402318 8.032327 2.822346 8.487967 -2.1654665 -1.0566726 -1.1664256 -0.7246022 3.4101176 -1.3706197 -1.969283 6.5101833 2.2950013 -0.64639384 -2.6057405 8.419021 -0.8596581 -11.485318 -1.695487 7.648033 2.3661957 -2.5135198 3.3978531 1.3513134 4.0960536 -6.382461 3.5111783 2.0708473 -1.7726324 12.058631 -7.948429 -4.6788273 5.1651287 8.383438 6.5642614 6.4481096 3.3903592 -10.094829 -3.2299962 5.655454 -14.610415 13.111586 8.327783 -10.209136 6.470966 0.522455 4.6398125 -11.252649 13.646186 17.53733 2.229512 3.0673053 -2.5741434 15.1324215 10.5040045 -6.4837 -0.79943675 3.4274535 5.054716 17.968805 -8.223077 -5.6541142 13.3300905 -10.03657 1.075841 6.1303916 3.5436869 -9.006561 3.9146054 0.8514186 3.9597764 15.802185 8.86881 16.006071 -4.1834245 -14.780339 0.24240513 -7.5764594 -1.2598 4.9510555 -2.1100655 22.214779 5.333851 -8.782914 0.9026941 5.920244 9.008604 7.0129237 -2.0571928 -3.2691998 0.8051909 12.921483 12.508432 -3.775426 -2.2946746 -8.479875 0.48421618 -8.8755455 1.201566 1.5255919 -2.4832454 2.5954132 -5.3969336 4.2086816 0.53559005 6.105423 5.041237 2.1450744 5.2329917 0.98590916 6.16906 3.0831573 1.7726413 2.117866 1.5628234 0.781127 -0.97398055 4.976542 10.967473 4.688407 -1.0920168 -1.0035515 -0.53016037 -0.19523793 5.7048836 3.0090075 -1.6120441 -5.550542 -2.2575414 -3.8992145 7.080424 -2.449638 0.2910546 4.880631 -4.5806184 -1.0895239 0.12223184 -1.0921026 9.3933525 -5.229915 -7.6069856 -7.342528 3.9516766 1.873629 4.7852125 -0.024262458 2.3005257 1.4057713 0.89543915 -0.43922582 0.18669692 8.066372 0.099857256 -11.773522 -5.8435364 -2.4210973 -1.0856822 -0.7081762 -2.492441 8.468669 1.7108427 0.794827 -5.413016 -2.8772852 -1.1541312 4.3625517 3.4206238 -4.886716 5.3522334 5.086199 5.3600874 1.1384239 -11.839988 -4.8921237 3.547984 -5.082424 -5.6590233 2.5803826 -0.6476655 1.8406594 -2.9233942 5.960296 4.394539 8.931583 -2.7893689 1.2927097 0.53311634 -0.33259457 0.5702672 12.843463 12.718597 -1.6704319 -5.733416 5.8709245 5.526113 -0.516691 -0.83063847 2.8284512 0.93952215 9.166704 -7.2416406 -5.799605 -1.8735259 10.429489 2.8120801 5.0189905 -6.1029496 15.297148 -3.0774438 2.5659401 -14.067393 -2.7032104 -3.4370253 7.3946896 3.897044	Alpha-D-Galf-(1->3)-beta-D-GlcpNAc is an amino disaccharide consisting of alpha-D-glucofuranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from an alpha-D-galactofuranose and a N-acetyl-beta-D-glucosamine.
11431307	5.934484 6.1260924 -4.089976 -4.7429256 -8.813845 -3.3276594 -4.2773905 -0.0169022 -0.038802475 9.703888 10.205266 -12.303945 -0.80972755 14.876554 1.7167081 -1.8032428 13.20615 -3.5092995 -9.721866 4.8420515 -8.373522 -12.013291 -9.326145 -1.9494739 -9.722923 2.3703842 -0.5178164 19.85962 -2.0635288 -8.782478 1.0523064 0.64327824 -2.9710388 8.040013 12.806148 1.8494197 -2.4176297 5.2832813 -6.85759 3.239093 -5.2296057 1.8803184 14.258088 -6.3533583 -6.420601 -3.7483962 2.582294 -1.4949054 -3.070354 4.885922 7.5090446 -4.835989 4.0101213 3.0236652 2.4395638 10.222232 1.7006379 7.514074 -0.124949396 -1.1712956 6.0642633 -9.777283 -3.101493 14.46417 -4.6167874 -0.56938106 5.729915 5.7098875 3.6617055 -3.039341 -5.012512 3.7798862 -9.684669 -4.037076 5.06886 -5.939758 -1.1320516 12.529845 5.879626 7.807316 -5.121988 -2.2598286 -2.5884044 10.736767 4.2991047 -7.282842 1.9730651 -4.2442665 16.94149 -5.454139 3.8616977 -2.0351317 -4.8031487 3.0556872 -2.408815 9.066925 -1.0098177 3.5458727 -7.8148847 -1.6387701 1.5143626 -13.354952 -8.338719 -0.10916173 3.1772962 4.821634 -10.128059 -9.349079 -4.996932 10.616377 -9.757226 2.6877677 -0.7513011 -1.5311267 4.929599 -4.7813196 0.121079944 -3.2009757 6.472576 12.3505745 3.4767728 5.0984178 -4.0347395 -3.1259093 8.854298 -12.523184 11.964437 5.9461713 -3.520648 8.84208 6.129429 -0.13591984 -12.980817 1.0278081 10.19384 3.9323163 3.0345013 6.26335 15.315858 7.5318723 -10.225092 -0.19690949 -0.33641112 8.761711 1.4735751 -11.363819 -9.000091 4.3768334 -4.939187 -0.8014184 -8.183506 -5.928512 -12.236052 5.369889 6.726607 -4.569668 5.090031 6.695925 8.589325 -5.226658 -4.148672 4.6814265 -6.486081 -8.378436 -14.522099 -1.6470463 8.453684 3.0376725 -5.2918463 -3.0514135 -1.0237343 7.2537813 -1.3678545 2.655651 -4.635981 -6.3093596 0.6336121 10.002755 -5.090393 -1.6330007 0.30628565 4.8322797 -8.907644 -0.10111095 9.275038 2.0609412 -9.356463 5.5757585 3.3433018 5.1859603 10.15227 9.744037 7.3700714 -10.218757 3.2332218 -0.27390593 11.109838 0.27580237 2.517417 2.408403 0.6704223 1.4226904 8.039564 11.014127 1.8438951 4.550687 8.628882 -2.4995906 4.339555 6.5051823 0.49794143 -0.5568163 -7.019256 -7.605988 5.28862 0.6558165 -0.31449836 -4.532143 3.6588764 4.865589 5.4580345 -4.022063 -7.6693873 1.6897867 -5.406498 -7.7385225 -2.4379735 3.7541308 -2.2448616 7.336748 -0.12270048 1.5879984 3.0791025 -7.554944 5.370179 3.3856347 5.959599 -1.2286091 -1.205971 -12.334633 -6.7035317 1.3080883 -5.8156133 1.8297274 -7.995189 -2.5417366 -0.59949994 6.6500926 -4.4759607 -5.808374 4.0136476 3.4981213 -3.3496604 1.1229722 -1.9880729 8.373109 8.442256 -3.0469332 3.8582444 0.8026347 -8.098217 0.4864533 -6.8564024 1.613797 -6.2860904 -3.4536846 3.542593 -1.7495742 5.620124 -4.4047093 -1.0760121 -2.558647 -2.983084 14.081427 8.028641 -2.726735 -1.581007 3.0419843 -4.2061796 -10.599988 -17.103182 -2.7163582 -1.4689862 2.0147595 2.1817875 -7.2035556 -13.149719 0.10850882 12.673733 4.852255 8.456621 -0.96909046 15.107832 1.792869 -7.4274535 -15.740982 1.5326495 -2.761997 1.8186114 8.362079	Dehydroeburiconic acid is a tetracyclic triterpenoid that is lanost-8-en-21-oic acid substituted by a methylidene group at position 24 and an oxo group at position 3. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lanostane.
5281034	6.8348675 6.064714 -2.0343153 -2.005628 -5.5369434 -3.4144301 -4.4208 -1.5392364 1.8849927 7.725587 8.712998 -5.175055 -1.1143483 10.090115 1.2291062 0.20602399 12.180504 -0.9375578 -8.995568 5.1968727 -4.018045 -8.840954 -7.9337296 0.40954906 -8.260097 1.1849507 0.49629438 14.35058 -0.7459474 -5.627981 1.3124985 2.3652952 -0.88424766 5.5784717 10.343931 -0.5094079 -1.2190559 4.627246 -4.722487 -1.1342931 -4.737285 2.6824722 11.34026 -2.7474437 -0.63196945 -1.6215129 2.9558523 -3.3315282 -2.6914308 2.6428578 5.262607 -5.051651 3.7873738 -0.7517639 0.31679586 9.336829 -0.9000852 6.30103 -1.4827942 0.24644814 6.0465975 -5.1879764 -4.003746 11.829636 -3.9540112 -3.028632 3.0468585 5.4737244 1.8532056 -3.5373776 -5.2920995 1.7525015 -5.0295568 -0.9907925 5.9159436 -4.351204 -1.1435761 9.969632 4.5895543 4.8851166 -2.9155052 -2.0360808 -1.0414618 8.320258 1.7492723 -7.3079042 2.9465215 -5.273974 11.236421 -6.125499 5.3870587 -2.0481467 -4.0320377 1.655458 -3.6480744 5.7588773 -1.6963598 1.2815301 -4.3616753 -1.1754067 1.6649864 -10.896681 -8.328357 0.753929 6.8822412 5.2216706 -6.7545247 -7.80806 -5.8133264 7.653088 -7.8904076 3.6515188 5.455231 -1.5525558 7.4089046 -5.241689 -1.3885392 -2.3208532 4.652096 7.8778334 1.7780366 3.2365503 -3.4330208 -2.603433 7.9614153 -10.169281 8.554663 3.1567168 -3.918802 8.153766 1.799592 0.21307343 -9.29239 0.75355196 9.089331 2.8937442 6.1551223 3.5510578 7.1435113 7.9314265 -4.8804693 0.7277895 0.6833866 4.564339 -0.6403908 -4.545075 -7.508006 5.4407353 -3.4882898 -0.9060941 -3.774829 -1.6381862 -6.7525992 2.5358963 4.043439 -2.1929767 3.9422088 3.2995853 4.300848 -4.517745 -4.9424934 2.746112 -6.348362 -3.0496786 -10.854627 -2.0046096 9.257655 2.4939392 -4.3345823 -3.6331809 -1.4784721 4.2222753 1.1585383 -0.34739888 -3.2352915 -2.150644 -0.35764953 6.30205 -1.299497 4.756952 -3.4277601 4.2165875 -8.729953 -0.7926699 5.2948346 0.101871334 -4.0405884 0.9718139 2.0025632 1.7164637 6.8060265 6.816144 4.723178 -7.1898293 3.3429985 2.4540467 7.7024474 -0.9851585 2.585679 3.7786138 4.355302 1.081087 5.3181157 6.885921 5.668999 5.6717196 3.520612 -1.3545506 2.130704 5.1992292 0.38748318 -0.29478484 -4.1956882 -7.0812106 4.167698 1.4722995 2.212261 -4.109189 -1.2143674 3.3140213 5.2417083 -5.650827 -2.8627791 -0.3290258 0.9460144 -6.5968456 -2.0549948 -0.9508558 0.06020634 5.315004 -0.5265453 -0.78268945 5.131754 -1.250768 1.1060226 3.0095942 1.2127162 1.0494866 -1.1711143 -9.321062 -4.735952 -3.223423 -5.6909146 2.1166837 -6.0813603 -1.928874 -1.6717116 6.218098 -1.9841425 -4.888221 2.3672152 1.0547566 -1.7937121 3.2265735 -0.43194115 6.6760144 6.006752 -3.5598128 1.9878074 0.9860883 -6.6747336 0.88803357 -5.4382124 0.2468805 -5.983381 -4.5005913 2.3785913 -3.09051 5.1750774 -1.6897061 -0.65593624 -1.6313907 -3.980184 8.143735 5.9136653 -1.3749262 -1.7862573 1.0466206 -3.1344655 -7.593854 -11.583147 -4.1022773 -0.74139327 2.2913213 -0.5209155 -6.757693 -11.717589 -0.44367868 11.04951 5.0402465 2.414428 -2.8881397 12.409848 1.7606199 -3.7089043 -9.848094 2.3497927 -3.2714386 2.2072835 5.465912	Oxymetholone is a 3-oxo-5alpha- steroid that is 4,5alpha-dihydrotestosterone which is substituted by a hydroxymethylidene group at position 2 and by a methyl group at the 17alpha position. A synthetic androgen, it was mainly used for the treatment of anaemias until being replaced by treatments with fewer side effects. It has a role as an anabolic agent, an androgen and an anti-anaemic agent. It is a 17beta-hydroxy steroid, an enone, a tertiary alcohol, an enol, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid.
24900162	-2.8724334 3.7109618 -4.75622 -0.86979586 -3.3734658 -5.993115 -5.155686 0.80051506 -1.4780354 2.3465767 4.895883 -9.293047 1.317479 10.323596 1.6412201 -1.1858408 5.491999 1.4201398 -9.974245 3.3615031 -3.940578 -3.1955369 -3.7313747 -8.978176 -3.2986746 -0.73389935 1.8827318 12.452217 -4.617188 -3.4572344 -1.1826445 -1.7417737 4.6309133 5.381626 4.511992 3.7880192 0.0360614 0.86017406 -0.28787413 -0.1252475 1.7137889 2.9578393 -0.5762161 -5.2623467 -1.7481478 -3.4746072 5.133648 -1.5328572 2.0321198 3.314932 5.998883 -3.2505407 2.6143723 5.2842407 -1.0592904 -0.456281 -2.7177846 -3.2985768 -4.208507 -2.6328943 -0.5692858 1.1148928 -2.2617116 6.596007 -3.854793 0.74711895 2.2201009 3.820259 2.5417364 1.0185615 1.3551708 3.5680578 -5.3477144 -2.5305555 -0.45685047 -4.110442 -7.858956 10.642597 8.748818 8.103403 -1.0882975 -7.1603084 0.5142674 5.9278617 1.3414731 -2.168629 1.5366986 -2.9904501 10.176855 -5.3467026 -2.5737875 -3.8412547 1.5099926 3.002004 -2.7110631 4.9181495 1.2781266 -0.9949671 -3.9983902 -1.2148328 -1.1074389 -6.933119 -9.987707 -2.6583998 6.6192584 2.2743652 1.0194027 -6.6757107 -1.0163804 7.449396 -3.041163 -4.172034 -7.8274493 -2.5993984 9.104963 -5.9523435 3.1597104 2.1433318 5.4019613 8.92566 2.3238993 -1.3681083 -5.8772154 -2.3229656 9.223222 -10.732445 12.247109 5.0069532 -0.63358784 7.2000327 7.280962 -2.1081607 -12.324867 6.655706 12.5957 2.7446005 1.3728393 -0.7827017 7.4829307 10.439738 -3.5545566 -3.2666261 -0.6351755 8.318473 9.913365 -6.5584536 -2.8154774 4.8083305 -6.169848 1.0970975 3.0559988 -0.25937417 -16.808632 1.7204099 0.81417763 -2.5063403 8.574444 2.446673 6.016381 -9.581474 -7.1485553 2.7678325 -8.639854 -5.4780707 3.4313161 -7.0842147 10.606241 8.241981 -5.9433293 -4.962416 -2.749698 3.802058 7.3190885 -2.0417087 0.18907587 -4.719644 3.893012 7.316998 -4.5233846 2.2668064 4.6004844 -0.88135475 -6.5885544 -3.8617332 6.872782 -5.810045 -5.4457316 5.117688 1.4496341 -0.61216474 9.257396 2.3951883 4.645714 -2.6918595 -4.382651 2.646831 5.2675037 -1.8982977 -0.2574038 1.083912 2.3825774 -7.1723704 3.5336266 4.9608955 1.0079604 3.524739 2.590472 -4.1240864 3.3875566 3.2698407 0.63083327 5.152963 3.4006414 -0.41264313 8.720156 2.5935237 1.2028702 -0.18319687 -3.2296348 -0.36208782 5.6060925 -8.503533 -7.387429 -2.8209455 -9.508903 -1.6498306 4.30109 -4.1353316 -0.9079171 -2.394093 0.00086179376 5.5436215 1.4474635 -3.2619393 -0.48318866 0.43476105 0.56910694 -1.0374932 0.28634825 -2.3899224 1.8614973 -5.7410893 -4.506797 -0.57697237 -2.5514443 -3.1742096 3.5741777 1.7884375 -3.3471587 2.1653938 7.7024465 4.542711 2.1859002 1.1548516 -6.0321803 2.5640416 5.224874 -7.7881913 1.0796665 -5.8765907 -3.321922 -7.110189 -9.475912 2.7429109 -9.931823 2.4375663 -1.1565237 2.3086166 3.8265178 3.4739525 1.3139429 -4.6918287 -0.009956636 10.264495 8.487401 -5.303524 1.6709453 3.8904402 -1.7738559 -5.2918124 -14.584957 -3.7915716 -8.501044 4.350008 4.8566384 -6.3924212 0.3985499 0.776672 8.725355 -0.23271748 1.9674916 -1.1644019 11.220899 -2.1934333 0.9299573 -6.52507 2.7626905 -0.7217485 0.6661698 5.5270267	18-oxotryprostatin A is an indole alkaloid that is tryprostatin A substituted by an oxo substituent at position 18. Isolated from Aspergillus sydowii, it exhibits cytotoxicity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an indole alkaloid, a member of indoles, a pyrrolopyrazine, a dipeptide, an aromatic ether, an enone and an aromatic ketone. It derives from a brevianamide F.
11570897	-4.57712 8.806719 2.3602343 -2.672071 1.1337295 -24.329224 -4.1381927 2.8694246 10.929526 4.120184 7.4946184 -13.598014 -8.083321 18.841743 12.560884 -2.4680383 10.803425 -6.2620983 -32.9226 14.32631 -8.384243 -17.563755 -7.198508 -9.722399 -4.5629926 1.3231546 0.16155055 12.807265 -1.9834032 -6.154037 1.0088742 -2.0063856 7.9121065 10.7327795 15.017641 3.7507658 -3.552145 9.870387 4.1029797 -2.118823 -10.713591 3.1357744 -4.105775 -6.852166 1.2600746 -1.0576553 8.295053 1.1364677 2.135688 25.066036 11.610042 -2.2655413 10.527421 4.740568 9.977917 3.1702857 -10.917276 2.7343235 -6.4629626 -3.0367563 -0.8405928 -9.785373 -2.2773993 4.8277874 -4.612273 -1.912407 4.062342 6.5948668 -3.1534252 -0.9759628 5.0707426 1.035837 -6.749459 5.2688723 -2.6215117 -10.149246 -20.264317 20.894451 7.107469 9.067877 -5.003917 -11.252855 -3.7034044 1.7894605 4.942802 -2.0287337 6.661994 -0.22928643 15.6824665 -7.8518047 -1.8103145 -8.650729 -1.6405365 0.78700185 2.3178973 -3.5836992 7.962996 3.7955048 -5.1546283 -2.3283138 7.0836535 -8.754605 -19.079287 -2.1278782 13.838226 5.3057227 -0.80922747 -1.6337265 4.3613024 -0.005998999 -10.861039 4.328053 2.6459494 -2.2893405 20.194933 -11.906078 -3.9782248 0.6243826 11.676382 14.327243 13.121355 3.389573 -15.958176 -6.562263 12.388705 -21.646576 16.643864 11.615755 -16.634983 7.691366 1.4338645 4.7121353 -16.39114 12.002973 28.538898 10.73631 2.690963 -7.7090855 15.03981 19.15724 -10.8218355 -3.3728926 2.1621046 9.484419 28.62795 -10.9228115 -7.9640026 12.819787 -16.754442 2.1994207 17.864271 -0.16314086 -23.04543 5.31132 -6.0540047 9.089942 20.872883 9.404031 13.964227 -11.418614 -16.461946 2.2760756 -7.840675 -4.1763916 15.729249 -5.875746 34.96914 10.14161 -9.395755 -5.371578 5.5762486 11.272415 13.251221 -6.035655 -0.7689476 1.2302165 14.126898 9.586973 -6.2246575 3.5550928 -4.9274216 -1.5094458 -17.991817 -3.793983 4.937528 -6.3545437 -2.5129533 -3.3062372 2.0171316 0.86776835 10.661997 3.3093753 2.1661165 6.875713 -8.0409565 6.183531 4.8282394 -1.6328545 -0.89649296 -0.94425446 3.3050556 -9.910574 6.908083 13.91193 3.1544948 -1.9206502 -4.3734436 -1.6294017 4.4961042 8.96831 -0.89630866 4.725632 -7.0696588 -3.488253 -0.60797584 7.5547338 -2.6769516 6.224541 2.6977668 -10.299907 -0.39475903 -10.628937 -5.0121465 5.2655916 -8.568238 -9.998224 0.49870446 -1.7905872 6.8462343 -3.0261128 4.9582133 11.071363 5.5195193 0.11785744 -7.822195 -0.06690581 7.5447755 0.851611 -11.355282 -7.926675 -2.553564 -9.710225 -7.069215 -1.502913 10.200409 0.36943775 4.678095 -6.349047 -4.1857877 0.89344394 3.6848958 9.162719 -1.485738 5.254385 2.2831705 6.1927905 2.5256822 -18.787432 -4.14217 -3.6124425 -6.071635 -10.806651 -2.3162708 4.7955737 -6.541768 -3.54719 5.088931 4.501795 8.442164 4.86754 6.2875853 -1.9843049 -0.43271002 12.424124 22.196194 10.52609 4.711673 -0.08012375 8.124627 3.3112352 -7.8907404 -10.2733755 -4.212098 5.860199 14.608533 -12.572558 -1.9175884 -4.2398853 18.156443 5.4558306 2.8291938 -3.250725 21.08196 -2.5958314 6.779959 -14.889283 1.3137497 -6.196562 9.303828 6.327625	6-hydroxyluteolin 7-O-laminaribioside is a glycosyloxyflavone that is 6-hydroxyluteolin attached to a beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from Globularia cordifolia and Globularia alypum, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative, a tetrahydroxyflavone and a glycosyloxyflavone. It derives from a luteolin.
14212362	0.32253206 10.615069 -0.9158405 0.048802715 2.536551 -12.9867735 -2.8624845 6.3008866 7.19643 3.4895144 4.297374 -9.985531 -3.446297 11.74909 2.4201567 -3.00216 3.2388046 -1.4148324 -19.082039 7.5348234 -6.9586577 -7.7903223 -10.718032 -3.4800906 -8.29545 0.9323267 -2.061912 5.0994043 0.05015631 -6.3541985 1.3474752 1.8677417 3.9662693 5.5329795 11.509505 1.8025454 0.44841486 5.679381 2.342777 -3.6418498 -4.933834 2.814311 -2.9329886 -2.2467804 -6.873625 0.74537796 3.4203935 1.4088484 0.5487914 5.2752113 7.958211 -2.3530698 4.364959 4.9541764 6.7819166 -2.4553967 -1.5798137 -2.2235188 -5.7607837 -4.364215 1.2250003 -3.694955 4.1487737 5.009331 -5.2048697 0.48173273 1.0664346 4.1150355 0.6121014 0.2551105 1.1458101 2.5580463 -8.480274 1.2449943 -0.6397585 0.44621798 -8.150879 8.179743 2.7935915 4.5247684 -2.119337 -6.1945577 0.8848709 4.2349453 -1.4963913 0.016826175 7.809984 2.8301983 5.7624383 -6.477616 -3.2117493 -2.778261 2.3513765 -0.7465495 -2.7721217 0.011395097 5.4180713 -0.50182366 0.35667756 -0.9484614 2.4537377 0.87554723 -9.908805 -0.21299088 4.795946 -1.5370293 4.5689697 0.87275815 1.770917 6.52335 -6.078675 -1.3596836 -2.1111693 -2.8242202 10.986248 -3.7523718 0.17655611 0.3678726 8.851046 6.6587524 8.354533 -1.2317739 -15.764079 -1.330736 6.3609004 -8.545234 15.109318 5.9362264 -3.1609747 8.053148 3.9058805 2.258347 -9.641085 8.887441 17.734684 1.833335 6.1685467 -0.8634192 11.032941 10.620393 0.31561765 -2.9280279 3.0684588 6.7034283 13.660933 -3.776729 -4.6997046 12.911861 -10.858183 1.4570582 9.764044 1.1808484 -15.993175 -0.06347379 -2.8556178 2.8481007 12.475315 7.385028 9.160994 -6.8027353 -5.0602536 -0.36567804 -12.129371 -3.038815 3.4674754 -7.7289047 18.892311 4.4055505 -4.146834 -2.5921433 2.6945202 0.97624195 9.216633 -5.3645916 1.6770284 -1.2958518 6.9484143 1.6987962 4.3144207 3.8471546 -2.7422132 -1.1795127 -2.1155431 -3.5037189 7.473278 -3.8809109 0.77802634 -2.8674667 0.90930617 -4.8546705 9.580763 1.7689918 1.1035327 -0.96753776 -3.214508 5.0166645 -0.36218512 -4.218413 -2.3924863 -1.4995903 -0.37437576 -5.349588 5.4755225 7.1013393 3.3205302 3.6970048 0.8839246 -4.6228075 5.835688 5.6333604 3.675786 4.096829 -1.1227826 5.5948353 0.4440484 6.7375493 1.6484565 5.5811534 2.0556703 -3.1791086 -2.3049464 -12.631396 -3.4039197 2.5974758 -5.6453624 -7.3453846 -2.7212455 -4.540811 3.0482645 -4.2335277 -1.10924 4.581078 0.0402148 1.0540893 -2.803239 0.21631728 8.360421 -0.6779995 -0.7824578 -2.8464894 0.47249407 -6.2259526 -4.608568 -0.79055774 5.245309 -0.822029 1.3430197 -3.6548767 -0.007267967 -1.8343859 5.9198065 3.7818835 1.6580131 2.0670598 1.0243773 6.4754686 -0.63197696 -11.7956085 -3.6053305 -1.4402095 -3.6714709 -3.3714309 -2.5227056 3.7084467 -0.44515666 -2.0399978 3.2296734 1.4547215 1.4128644 0.33103582 1.4859143 4.007715 3.8170912 -2.2717206 11.087328 4.493116 3.148272 -5.906261 0.48798895 1.41342 2.2314825 -6.180671 -1.809152 0.45161688 4.3249254 -7.698008 -1.4203216 -4.0096636 4.2958617 -2.9055839 1.8557968 -3.3389919 9.075861 -3.9320467 1.3062885 -5.7786393 -2.6866572 1.2601867 0.9296785 2.805357	2-oxo-AMP is a purine ribonucleoside 5'-monophosphate that is the 2-oxo derivative of AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2-oxo-AMP(2-). It is a tautomer of a 2-hydroxy-AMP.
7700	0.6100185 3.5501633 1.3565979 -5.0595813 2.9759517 -3.0106263 -4.2080903 3.9975603 -4.9395537 2.8233304 4.171215 -6.8048525 0.5045756 2.164223 0.79301816 -3.0674624 -0.2852608 2.9117978 -7.1511045 0.7840224 -5.041074 -2.4804657 -0.45506328 -9.809113 -0.9189991 3.4152482 -0.19265944 7.3855014 -4.669013 -3.872592 0.4123098 -2.2893646 0.27506316 3.0779698 2.8429434 4.081868 -1.6519587 8.233539 -2.0114722 2.5623748 -2.8404531 -3.296412 1.5040193 -2.851416 -4.933203 -1.469044 2.4645371 0.00994093 0.25619203 4.862931 5.0668387 2.120621 3.5437028 2.7780805 0.15247378 -4.1792817 -0.10210976 -3.3616126 -1.2944069 -1.7531712 -2.2651713 -4.8478527 -0.3212913 6.363896 3.8763967 0.7747275 -1.2497461 -2.8905013 1.2668372 0.5181755 -0.22072461 -0.86649305 -2.1881688 3.9587085 -1.9534762 -0.34178674 -1.5531843 6.108728 2.1152258 2.26203 -1.7296853 -2.0974092 1.1514046 1.615397 0.12656265 -0.1705522 2.423414 0.7411614 9.181261 -3.3558822 0.4580238 0.7357472 2.530808 -1.4906315 1.5475332 -0.7975931 0.8150798 -0.5663111 0.38305828 3.9656324 1.3712208 1.8246722 -4.434616 -1.3126818 -2.4107716 4.0411625 2.3204367 -1.1653438 2.1400828 5.9188824 -3.655191 0.60813034 -6.2027626 -1.8776329 3.6610463 -2.276078 1.7519898 2.260011 2.4654186 6.5500097 6.02345 1.8085247 -6.2819304 -0.57744986 4.555265 -9.630647 5.2730484 7.093793 0.83552635 3.0203452 7.9258523 -3.4587612 -4.4438715 3.2924378 5.492031 1.5567343 0.9365713 0.07500091 7.20315 1.3846823 -5.2626705 1.3058594 0.23920026 3.1166716 8.917116 -9.613572 -2.947394 5.9492745 -6.271272 3.2732446 6.07092 -1.8959188 -6.318419 1.5368786 -4.094164 2.5161724 4.472997 5.443728 8.062403 -2.8769116 -5.5080953 0.1705995 -4.4861565 -4.786183 7.080997 -0.33497554 6.59406 5.8091354 -3.5132825 2.7633317 3.1687949 4.318539 2.0215037 -0.44922265 -0.3495319 -2.1849544 8.02124 1.9704616 -8.703443 -6.589913 3.1532674 0.62936515 -4.75684 -0.49044508 4.9573607 2.3234184 -2.2491226 1.4954395 1.3002458 3.7049127 3.8452282 4.823309 -2.121044 0.045012116 -1.9953275 0.09470397 0.46482733 3.7382042 2.444893 0.8283831 -3.6457531 -4.642793 1.9267461 3.3529263 0.9668607 -3.1595287 -1.1346179 -0.60498065 1.6869386 1.6565323 -3.6912742 1.6090851 3.674247 -4.4735284 1.5561093 0.61843425 -5.0111237 1.0819026 3.557316 -3.515283 -0.3310582 -1.5034844 -6.1298466 1.2837579 -11.513075 1.0844603 0.55068654 -0.57715154 -2.1835108 1.0453012 0.24959579 4.334912 -1.6650683 -3.5151925 -1.4967424 0.59317786 5.22373 0.65937775 -1.413802 1.023293 0.54590774 -3.3785524 1.4939408 -1.623862 2.1642404 0.5070356 3.4009788 -1.2127321 -3.4075089 4.520223 3.0728624 1.8084259 2.1326137 0.5344786 -1.3476493 -2.1367211 3.9118547 -6.0191355 -3.8225863 -5.2301617 0.37807256 -3.8257592 -2.92687 -1.0516214 1.2415348 -0.29575476 -0.06763238 -2.7960727 3.7140746 0.6382934 -1.6762068 -2.7341027 1.0768305 2.890618 6.174428 3.6211298 -0.9231013 -0.9401183 3.7932298 -1.4827328 -4.726484 -5.2388535 -4.166143 0.8664874 6.560055 0.13092577 3.1921167 -1.2544267 5.834278 2.7756724 3.7535512 2.5206735 6.1192417 -1.155561 3.454791 -5.422043 2.5020957 0.030069947 2.193604 5.0226583	Tergitol is a poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-nonylphenyl ether. It has a role as a nonionic surfactant. It is a poly(ethylene glycol) derivative and a hydroxypolyether.
5351216	-1.2525738 4.466011 -2.1615827 -0.96695393 0.30674088 -2.7566285 -3.4363027 4.3751993 3.2435806 0.77310216 1.9970413 -5.326689 0.028317578 9.305845 1.305922 -2.192421 1.537177 1.0984952 -7.3752365 2.59376 -4.197917 -0.5434154 -3.388232 -1.6300454 -3.274931 -1.8938032 -0.8904417 2.80964 -0.30604196 -4.166257 0.65958863 1.2092378 2.6240325 3.688909 3.52477 1.9156629 2.273118 1.4313543 0.7474611 -2.1666176 0.90004355 0.8204349 -1.6540142 -1.8678118 -3.3670323 0.45238835 3.3955235 -0.65870124 1.9786955 -0.22061896 3.9166956 -1.5525211 0.73495615 3.1951036 -0.73287904 -2.2076151 0.08651483 -3.8477814 -3.989201 -1.8560023 -1.1473047 0.331278 0.9005154 1.4976639 -3.0547822 -0.0617003 -0.8116999 3.2779427 -0.60035664 2.385685 -0.084231704 -1.0205104 -3.2885957 -1.6916863 -1.9517739 -0.050115556 -3.3437374 3.4955754 4.8616242 3.9808903 0.23211423 -3.3648398 2.628492 3.8750098 -2.6621513 1.0321586 2.6460373 0.76865554 3.0970383 -5.3920636 -2.800182 -2.5889962 1.5081371 -0.7087367 -1.5393722 1.9590995 0.2508925 -0.9149446 -0.91506726 0.55368084 -1.4654709 -1.3796453 -4.1757064 0.070764 2.7608976 -0.86769974 3.1180634 -0.08427029 -1.8757375 4.0084286 -2.3366442 -1.295081 -2.7066636 -4.294915 5.0295706 -1.7402495 2.598486 1.5740464 4.18584 4.089939 3.2991467 -2.2776244 -7.1556234 -1.4428799 4.6974053 -1.6818943 8.413984 1.7212411 0.9351804 3.356547 2.9400842 0.5717437 -6.339247 3.0835576 8.494825 0.90363616 1.9120092 -2.1262426 4.3938184 6.915875 1.0449145 -1.9374381 1.2073475 4.4109197 5.4880996 -0.67721677 -2.6138644 4.869419 -5.2810287 -1.155504 4.7885385 -0.44193476 -9.830134 -0.22314513 -2.1334646 -3.0516388 3.825438 1.8074859 2.1150694 -4.633377 0.27031273 0.87616265 -7.874545 -1.2101343 1.490529 -6.3575077 7.123968 2.3735821 -1.1101556 -1.6363702 -0.19362503 -2.407833 6.1599236 -2.672993 2.5875838 -1.7934223 1.6865498 -0.54718935 1.2652665 3.1661656 1.7832905 -1.6741369 0.4951474 -1.8061655 4.8320665 -3.3469176 -2.8667314 3.489258 -0.2463642 -2.4871688 8.15736 0.15493962 -1.1083755 -2.5810683 -1.8252966 -0.14719132 -2.1075063 -2.899052 -0.7337723 -0.81748956 3.3445497 -3.8803957 1.4905667 1.876623 0.3906383 4.392578 1.9654903 -3.5564125 5.371435 1.8341815 1.446205 4.955967 3.6358955 7.878449 2.7739358 3.6603854 1.7175113 3.9758713 -3.3161478 -0.8250785 0.75343454 -10.595013 -3.6256297 -1.4090363 -4.0962095 -1.9430877 3.5644553 -5.2338176 1.4557726 -5.219412 -1.4929075 3.5033321 0.11069521 -1.1882739 -0.73405695 0.6114897 0.90006185 -0.020094067 2.4732587 0.5291966 1.663676 -6.6454344 -4.625845 -0.538921 1.2579846 -0.6416999 3.5030854 0.30756837 -1.4844007 -1.2222033 4.048686 2.05027 3.785306 -0.08490391 -3.2218814 1.4347938 1.7450161 -4.477433 0.7074337 -3.501834 -1.0359467 -2.4201515 -4.7626753 3.7551055 -4.0674844 0.14810592 -1.8301201 1.1208636 0.43511426 1.7742271 2.5879102 -0.2144064 1.225446 4.4995284 6.288569 -2.4566565 2.733607 0.6308588 -1.9164943 -2.1955667 -2.8110025 -1.8919395 -1.2200176 2.8244357 1.7529143 -2.6453426 -0.030777767 -0.9130919 0.89540696 -1.9073493 1.5861102 -0.18561646 4.604732 -3.1412117 -0.20704094 -2.303715 0.28312266 2.0851388 0.060303614 -0.038838737	Reumycin is a pyrimidotriazine that is 6-methyl-5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 6. It has a role as an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is a pyrimidotriazine and a carbonyl compound. It derives from a 1,6-didemethyltoxoflavin.
21158461	4.5225153 5.383796 1.9324024 -6.538425 -0.6718036 -6.9555674 -3.2522533 4.197974 -6.308742 5.2487264 7.8428173 -7.264075 2.8968823 1.0103612 0.15793163 -5.2367215 1.6481123 4.268075 -9.72025 2.2919197 -5.30062 -4.3250294 -1.8790957 -10.502659 -3.8457491 6.5475626 3.6328952 10.848488 -5.5413084 -6.0059195 -2.0209355 -5.0686603 -1.852238 5.792751 9.037169 5.961124 -2.1487193 8.987903 -1.0317442 6.6732473 -0.8122883 -7.2666855 0.3271416 -0.9520076 -8.03716 1.9364797 -1.7439629 1.284471 -1.9938893 2.7626579 6.438881 3.7574775 4.903701 5.410366 2.7413816 -4.5704026 0.099759 -0.65848166 1.1778721 -3.537091 -0.053367317 -8.05431 -0.71770567 9.230617 3.9261527 -0.297534 0.99791425 -0.5296831 4.7703853 -6.0609794 3.7467482 -0.4569146 -5.9092684 2.9127944 -2.5616908 0.752722 -4.3179865 5.7715864 1.1562755 2.9527543 -4.979255 -2.1111803 0.36808455 7.4493566 1.6875517 -1.2450672 -0.74863577 1.973398 8.298534 -4.14255 2.5363038 4.7891674 5.3245726 -1.2774011 -1.1726395 0.40620378 0.27893773 -0.28339678 2.2042155 3.8330305 4.343955 2.1456141 -5.116775 -2.126216 -6.766435 5.505104 -0.95442593 0.19518957 3.8558595 7.6313763 -5.7488303 2.0020077 -9.158221 -2.6839156 0.08097628 0.43425107 -3.1146436 3.5096848 5.293752 8.571735 12.014748 1.0756564 -1.564878 0.28663135 4.674636 -14.673178 7.083957 9.689255 -1.8480757 5.7829385 9.219421 -5.891209 -3.6318743 2.5924523 6.0297303 -4.0330863 2.673156 1.7879833 12.056434 1.1617866 -4.655186 1.1462699 2.738124 5.613179 8.8959875 -12.643306 -3.9606235 7.5744214 -5.4728312 0.05165393 0.25206897 -0.59507716 -7.454874 2.0509763 -1.908067 1.5056527 2.2974184 8.620394 12.2923765 -0.49371055 -10.046426 5.0962315 -2.1235893 -6.3051834 6.542383 -0.5979338 4.032004 8.633601 -4.1191235 5.5640864 1.4920678 8.734381 -2.0831282 2.442122 -2.4988737 0.95167065 12.314003 4.4263067 -7.486165 -8.842708 3.2537951 1.6809182 -6.28909 0.1293393 5.7156773 3.81976 -4.6361017 -0.24083364 4.1754518 7.428534 3.8181934 11.757247 -0.31722954 -2.3891597 0.026744336 4.3228273 4.5464535 4.492079 5.429315 0.68674356 -3.3514504 0.6753202 2.9053288 2.1869643 2.7987742 -5.3377275 1.0991759 -2.3456125 2.626237 -0.63717914 -3.1744955 0.7928721 4.197401 -8.255987 2.4742537 -2.9441342 -3.5916214 -4.460011 6.375582 -2.6919582 -2.2110188 6.2731295 -4.230345 4.4286814 -14.373783 1.9057938 -5.26983 0.85433155 -4.918427 5.7142534 2.3886495 2.098602 -2.381756 -4.397587 2.7436385 -1.2320071 8.585283 -3.0123525 -5.0935564 -3.9022477 -1.3531885 -1.9776728 1.4194607 -3.62556 1.8247528 3.965648 -0.28923753 -1.1545587 -3.8651297 6.445312 6.821427 1.0590456 -1.1573402 2.193838 1.9517871 -3.2966363 7.4927573 -3.2305298 -6.7172313 -4.054305 3.628755 -5.9675097 -1.168117 -3.1077805 3.9426236 2.4796689 4.7341604 -3.7766955 7.269831 -3.0265534 -5.076529 -2.3347974 2.682865 3.282561 0.6205125 9.426751 -0.5897461 -0.06292817 4.601835 -4.504564 -6.3612227 2.5274172 -4.0251966 -1.0213546 7.844626 4.281158 0.953272 -1.6994411 6.7530036 4.722364 7.616766 3.1392891 4.674215 -1.0651455 1.4904515 -4.083666 2.3495502 1.4283662 4.885931 3.4768393	13(S)-HPODE(1-) is conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 13(S)-HPODE. It is an enantiomer of a 13(R)-HPODE(1-).
126843490	14.362969 23.72305 3.571396 -9.351224 2.0740635 -27.327496 -8.192415 14.510045 7.6404233 20.434359 21.784317 -18.373112 -3.7757537 17.258095 5.9907002 -9.829582 14.439768 -3.396415 -35.71658 17.040573 -28.363493 -24.237211 -27.236698 -15.451403 -25.01096 9.69143 5.4650807 31.295439 -8.430812 -19.542763 0.10778117 0.63492477 0.8080572 20.525164 28.085892 6.465481 2.666073 20.463114 -5.932492 5.179426 -18.306194 1.462248 7.449813 -8.180699 -17.851713 -1.8210948 12.33007 -2.7266254 -6.514491 10.782106 26.166565 -5.16672 17.255644 8.43885 19.454527 1.7231765 4.6873903 3.7622721 -10.549867 -10.969656 11.2354765 -17.296032 5.8528347 20.468834 -6.782306 -2.9600556 10.702011 6.164681 8.229604 -1.8259549 -4.891429 10.09081 -22.540161 4.9839325 2.9992318 -3.854966 -19.777351 15.237042 10.320674 9.720151 -10.87808 -12.677914 -2.7808704 13.947774 5.1136203 -9.828675 16.608644 4.272172 26.676428 -13.567647 0.48077047 -3.3304214 1.736317 5.156772 -11.575404 6.4371233 12.355213 -0.8619573 1.1459411 1.8667507 9.407022 -0.92382693 -18.426916 -0.35723206 3.262339 0.8204846 -7.6623297 -10.2008915 0.89986837 28.76487 -26.139948 -3.0193996 -5.45203 -1.656837 21.46968 -5.1469603 -3.059719 -1.9078782 18.660715 19.584393 21.120377 0.14096077 -27.697927 -3.415014 17.906153 -31.41971 36.69427 18.658533 -6.277658 27.469908 16.208843 1.3633578 -25.227741 18.336184 30.327154 3.857248 14.176372 4.389171 32.06162 21.198128 -5.8759327 -5.488453 5.181411 21.699465 23.625729 -23.847761 -9.516968 30.170187 -24.667255 2.5194595 9.941929 -0.70815426 -26.96001 3.3861017 0.038938448 0.90491295 21.894537 22.308018 25.589275 -13.07757 -18.954782 4.4326797 -26.636023 -14.833571 -3.430354 -15.583772 32.636078 11.914627 -21.362911 -4.2524376 4.073189 14.018432 11.8310175 -5.8917456 -1.6747388 -10.566399 20.662523 17.770859 -0.87377554 -3.0694482 0.07761635 6.1721416 -12.50938 -3.0944178 16.336838 0.9796737 -2.8286927 -3.0885313 6.568271 3.1746306 20.712858 18.77767 7.6766887 -10.218108 -6.229705 6.4410157 8.361264 -2.7832584 -0.9475775 1.4760907 -5.0690565 -9.630593 17.217365 24.321087 7.819795 10.758871 5.830656 -2.9798656 14.614089 18.581558 2.434085 0.08463958 -5.841099 -1.5531769 0.8478735 13.450509 -2.2663157 2.198524 10.44559 1.4429216 3.3615239 -14.960472 -12.691992 6.943352 -13.806294 -17.705246 -6.763597 0.16351686 -0.3445177 3.6650763 -2.794065 10.605842 -0.7406299 -6.7351937 4.503857 5.277259 21.167475 -3.579634 -0.27664465 -11.924695 1.9663846 -2.5515397 -5.941467 -5.118934 6.536205 -1.927779 2.4252226 -0.20984523 -5.1204433 -6.7171984 16.735018 8.373122 4.864088 3.165272 -3.9130163 16.16814 10.612316 -21.985397 -3.333942 -1.6160319 -6.7349916 -5.5705566 -7.2127314 -2.3407154 1.0106404 -7.519768 6.4736643 1.3653475 14.930954 -6.711296 -2.0118976 4.483235 10.503489 5.8124013 30.012667 1.892388 -1.1878867 -15.485195 -3.0572045 -4.216216 -6.7947903 -11.1798935 -8.34461 1.5250479 13.758991 -16.846138 -12.821602 -9.850697 17.658085 -1.2078477 18.640911 -0.7484387 25.466618 -6.778696 -0.06546426 -26.841164 -2.2110002 5.759382 6.7051272 12.062651	3-oxocholan-24-oyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxolithocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxocholan-24-oyl-CoA.
86289946	0.74803984 1.9754565 5.209641 -3.9597912 5.287896 -1.8809884 -4.705654 6.1148787 -4.727915 5.5938377 6.605937 -4.778791 2.6431375 -2.7820413 1.1322347 -1.8422714 -3.0836985 3.3136425 -4.3236785 0.17440465 -6.5767546 -3.6571798 -8.575374 -10.35123 -1.7146568 9.613624 0.5319613 6.4810066 -4.8099737 -1.9628321 1.2447749 -7.10729 0.42996633 1.4520497 2.9378211 1.7610704 -1.0185432 7.2486086 -1.5944735 3.3823125 -4.0821934 -11.89068 -1.489527 0.6711775 -2.752938 0.82229644 1.8555642 1.6532921 -2.71301 5.897328 4.4244657 0.15872759 5.682818 3.0215387 3.5229678 -4.673459 1.8985988 2.469885 -1.375311 -1.2255288 -1.616452 -2.6872282 2.9764254 4.6627502 5.969577 1.1149307 -2.2280169 -3.7660365 2.4584575 1.3230963 1.1109594 -0.117334306 -2.7430604 2.8747134 -2.5833826 -1.4240448 0.4945084 2.5104673 2.8287237 4.3145127 -4.31782 -0.7244021 0.9001803 3.8769093 -0.35200593 -4.878082 2.322803 1.9112067 8.79278 3.7708106 2.576057 2.384405 2.3826554 -1.51916 -1.1143999 0.27279586 -0.054431237 -0.6983197 2.363053 3.6135976 4.244678 4.23706 -5.287468 -2.0809882 -2.5758681 1.4466151 2.3987622 -0.08977851 5.311883 4.3681803 -3.3672342 -0.73762465 -4.3020782 3.1650574 4.911839 -1.5976853 1.00451 -1.841458 2.7998383 4.7896447 8.758334 1.6767825 -5.8137026 -0.8520354 1.9628507 -10.8387375 5.424745 3.8054624 1.7563261 3.9249868 7.764792 -3.868794 -0.46241435 4.9248996 2.7531412 0.5886993 2.0444589 -0.23244528 10.032948 -0.98820484 -5.2220592 1.7150416 4.3421335 4.9660215 4.106442 -9.7309675 -1.2718792 7.375919 -6.5786357 3.3257275 2.2912416 2.566802 -4.1321173 -1.7428247 -1.543973 3.5119832 8.926737 4.0862594 6.6043563 2.5185065 -5.4073367 1.6254885 -3.7717783 -6.159309 7.332369 0.68054247 1.301746 5.2808123 -4.4135613 2.7442849 2.404915 4.0703273 -1.003413 -2.0032873 -0.079353884 -1.8333325 5.9290204 2.9531884 -11.258422 -12.690238 3.1523664 0.6711488 -1.3141911 -1.8169192 4.211946 1.4193311 0.94262964 0.14971107 4.4876757 5.2375655 1.161613 10.1065235 -3.7484663 3.3569314 -4.6175365 2.7593734 -2.2346733 2.8300366 5.305492 0.64350444 -5.21719 -3.7436182 6.2497716 4.6329656 -2.6478243 -6.2732573 -2.3310473 4.263154 -0.2179742 2.8824072 -5.6180153 1.3210815 3.1678135 -7.4837737 -1.584052 -2.969631 -6.059107 -1.7790062 4.807993 -2.8878725 2.7533202 2.0602598 -3.6094995 4.594276 -9.333305 -1.1078696 -1.5045805 0.8405409 -2.874466 5.083859 -4.92041 1.0887339 -2.0448346 0.14198722 3.485714 -2.0873804 7.2430897 0.42437345 0.59937036 5.9424825 1.7404021 0.5593178 2.1665778 -0.62349516 4.410091 -0.0030812398 -0.53102976 0.23956576 -4.0108743 7.598602 3.555798 2.5761528 3.7900133 3.8161008 -1.7572082 -5.6875916 2.685675 -11.629502 -0.9476666 -0.7150133 4.4022107 -1.2544503 -0.159182 -5.481149 3.351471 0.43061203 1.5307369 -0.9973859 7.35581 1.3199236 -0.9527121 -1.762042 0.11006726 2.1087275 4.9065685 -0.09575923 0.08063358 -2.0988736 0.62933993 0.58711946 -1.0679449 -5.855741 -7.3112636 -3.3239481 12.498609 -1.1363738 0.1847274 1.8336672 4.774682 3.1276147 6.1992846 1.2495625 3.198284 -4.9528413 2.066671 -4.7447047 1.531601 -1.4644977 4.417423 0.20155442	Caldopentamine(4+) is an organic cation obtained by protonation of four of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a caldopentamine(5+). It is a conjugate acid of a caldopentamine.
71627264	-2.791365 8.3694515 1.1386013 -3.8962598 1.4190507 -22.494263 -5.905946 1.5842352 6.241082 3.8361971 6.632427 -11.655044 -5.800072 18.190933 11.961488 0.2809884 9.193323 -5.0710354 -28.80787 13.04879 -7.627578 -15.942285 -5.41054 -10.894476 -4.4913144 1.7511405 -0.25971875 12.803303 -0.82640535 -4.22667 2.1780424 -1.5492655 7.3952055 8.939013 11.905545 2.6607156 -2.6449654 8.176011 0.9929037 -3.0136113 -11.762336 3.5606115 -0.7224778 -5.418688 1.60934 -2.0985372 8.589929 -0.025733119 0.26315987 22.307896 11.101632 -1.97449 9.209389 4.076859 7.7443814 3.3777227 -9.753307 3.4939702 -5.53072 -1.447536 -1.4123322 -8.635492 -2.7402818 5.739739 -3.6849205 -2.9350908 3.032827 4.1315703 -3.3211265 -2.655663 4.136236 3.080678 -5.7909365 4.9638658 -1.7723786 -8.673761 -18.51041 19.602339 8.713026 7.8630137 -3.762305 -10.031179 -2.8505096 0.91857314 3.7058697 -3.252191 6.0957756 -2.131197 15.697604 -7.4102387 -0.7423779 -10.292181 -1.6084859 0.2641979 0.74212503 -2.4052503 6.6625648 2.3507638 -6.7744865 -2.0477204 7.1869736 -8.330914 -17.383333 -3.9248059 14.61696 4.7437105 -1.8570755 -2.8568664 4.538527 0.48588923 -10.019185 1.7666234 1.1808646 -2.3925855 20.987309 -12.528791 -1.2749429 2.836855 10.845786 12.370856 10.917199 2.0737534 -14.130582 -5.8135834 13.140534 -21.050016 13.199773 13.4755945 -14.3348055 5.5083947 0.5212619 3.979402 -16.495644 8.2140465 25.542948 10.184704 2.3792813 -8.9491415 13.067787 16.489138 -8.700053 -1.3593853 1.1185188 7.1602993 25.72691 -11.711902 -6.577897 10.810687 -15.027828 3.1621807 16.501156 -0.815294 -19.673378 4.6014757 -4.4227996 8.829136 18.940727 7.106464 11.679423 -12.089604 -14.282431 0.44855446 -6.41203 -3.4793758 12.34859 -4.130368 30.262129 8.5203705 -7.4700646 -6.254323 5.249724 9.7220745 13.108251 -5.136946 0.9067049 0.14911672 12.639578 7.400538 -7.493458 3.0157773 -3.3786325 -0.9119457 -17.121576 -3.3656197 5.6509204 -3.8481514 -1.7830817 -4.5052986 0.5597958 0.8480612 10.314537 1.8040959 2.4838889 5.2939816 -7.6484203 4.5986195 5.4838495 -1.415748 -0.44238305 -1.7081046 4.31039 -9.7633705 6.999462 10.561184 4.042752 -1.3005092 -4.2307534 -1.0258014 5.3068705 8.16781 0.106372386 4.9900856 -5.948355 -2.4795713 0.5642511 7.2795663 -1.5106585 4.3969555 1.802209 -9.61835 1.1264331 -11.258189 -6.354253 3.8971334 -7.7232513 -8.143065 0.8984629 -1.3412387 4.9140954 -3.3240924 4.8398323 10.915239 5.95926 0.32476413 -6.632348 -0.25518805 4.408305 2.4847243 -8.935406 -6.6552763 -2.0273936 -8.320986 -5.563122 0.2884594 8.659974 0.12261992 3.4164612 -5.3191023 -4.4154363 0.42654607 2.208079 8.882094 -1.6653585 6.135056 0.5009482 5.76091 3.3527625 -16.582735 -3.5326948 -3.4165857 -6.879803 -8.571635 -2.9309754 4.3126645 -7.4510765 -3.778531 3.517021 3.5722077 6.267402 5.368197 4.332061 -2.5014439 -1.3952061 12.15526 21.01264 7.5113826 4.1179266 0.9878983 6.612169 4.524364 -6.3664217 -11.070649 -3.244445 7.24633 11.824668 -11.863495 -0.15673865 -5.136662 15.136876 3.8645685 2.22929 -3.222287 19.661043 -3.0164711 5.573893 -14.538569 2.1301892 -7.256084 7.8609743 5.7405324	Pelargonidin 3-O-beta-D-sambubioside is an anthocyanidin 3-O-beta-D-sambubioside having pelargonidin as the anthocyanidin component. It has a role as a metabolite. It derives from a pelargonidin.
72551476	13.771404 28.233334 9.265261 -17.751183 6.2308598 -30.220097 -12.513806 19.44353 -9.35186 22.72682 34.598984 -23.335726 5.0342975 6.845794 7.2072406 -16.108208 8.643915 10.871771 -45.58924 12.709382 -23.130869 -18.880102 -16.065332 -33.231445 -23.667091 18.91574 6.471228 33.67567 -16.380005 -22.145313 0.18572032 -10.539335 -2.706114 21.309511 37.619583 18.912117 0.2351776 36.19456 -1.9398328 14.484607 -10.979877 -18.252146 -7.0143237 -10.077825 -29.799181 4.3034773 5.4940567 2.8231099 -8.023121 14.157773 35.08952 7.5371757 24.279259 18.868038 23.09087 -17.42963 0.7021612 -1.1947 -7.165483 -17.675014 4.534914 -26.755022 6.3656664 32.351955 6.22759 0.7329055 8.008125 0.8734912 12.010209 -12.731586 4.909912 1.3698841 -24.243166 12.8231325 -3.9980845 7.224651 -20.977654 19.559639 11.849753 8.585426 -16.508572 -9.494591 2.5313392 23.217451 6.08053 -2.592499 11.674019 8.200041 33.15309 -21.8557 0.66247314 7.2040806 19.726316 -2.4767847 -10.321785 -3.095896 13.836057 -0.79565257 10.645982 14.575676 17.55221 13.252522 -18.210085 -1.5006707 -16.76007 7.5188007 2.6624722 0.12447725 16.3941 33.85429 -25.398033 2.147337 -28.129152 -9.535881 15.285534 2.1248178 -13.645969 10.73084 24.914948 28.320652 41.895348 -0.5041042 -23.027172 0.7033363 25.023817 -52.738884 40.58537 35.858604 -6.793117 35.156456 29.193039 -15.41933 -22.491056 22.064335 35.34661 -5.34089 16.57148 0.7518248 43.08578 18.29351 -7.2330565 -4.7313857 8.862051 22.83145 40.4723 -46.057648 -11.847261 43.200855 -34.500774 0.3407281 15.040223 -1.3524688 -34.44469 5.314226 -12.123688 8.920716 17.990486 34.373528 44.618687 -13.551285 -27.962818 11.112427 -23.994972 -19.799433 25.325996 -7.665354 28.746069 29.241032 -22.733995 9.322997 8.660262 23.976921 7.979736 -2.618673 0.07535128 -4.741689 41.82082 13.184337 -14.063372 -17.988194 2.0433886 4.152914 -13.061037 -3.665138 22.89543 5.3944764 -8.155858 -5.1384306 11.403544 12.746659 16.019835 30.355816 0.62811524 -4.752912 -4.16662 12.571487 9.343443 4.304592 7.8255534 3.2967646 -12.685892 -8.619149 15.043786 17.09289 8.017305 -8.505896 4.2322903 -9.347959 15.789067 8.16301 -5.8525825 5.568789 12.996802 -13.060749 3.392115 4.524123 -5.9767065 -1.6764481 23.387152 -7.614362 -8.770632 6.450815 -18.591904 12.29563 -43.978813 -2.4730484 -15.87351 -4.416038 -7.840457 9.679958 3.207921 15.851043 -9.370985 -14.565242 4.458617 1.7481663 35.1335 -8.128912 -12.751677 -9.850662 3.216993 -5.195942 2.98239 -11.651015 12.8366165 9.037776 2.3958547 -7.2665257 -9.837096 19.277864 25.751308 7.96248 4.1812477 3.500253 3.1895666 -0.21302906 18.492352 -26.665823 -19.546814 -13.706485 4.4888997 -15.553555 -7.7958407 -10.612853 12.293368 -2.5019286 13.95918 -5.366806 23.354044 -10.12181 -10.201601 0.73616445 13.508214 3.1330628 16.739048 26.405052 -3.7147617 -12.71575 15.13826 -5.339418 -8.242052 -0.4493164 -15.8941345 1.1140006 25.161373 4.5729184 2.2612677 -12.864096 17.906992 8.536323 24.196287 4.433223 20.87671 -5.8619223 11.615784 -19.298882 4.214066 9.811092 8.210342 11.5523	(2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA.
135398604	-2.660698 10.66416 -5.1346006 -4.325868 0.09234248 -8.959424 -5.3802085 7.0221705 -3.2634017 2.2086413 5.4237266 -9.994755 1.7165043 6.3306336 0.46206725 -3.7514706 1.7031614 2.0548844 -13.86263 5.6089935 -8.523516 -6.463282 -5.036128 -9.139577 -3.6733449 1.3785236 1.9028975 5.659798 -3.0278754 -8.234375 -0.27629676 -3.3800435 5.626464 10.325528 4.075704 9.509913 0.7226233 4.454353 1.0648441 3.11592 -1.4504412 1.626508 -2.5914333 -4.513061 -7.948134 -1.1783458 5.1169004 1.1169293 -2.8043737 5.379892 8.587055 0.43561155 3.425126 7.41237 2.529975 -3.7347188 2.0192957 -4.5634546 -5.1017475 -1.5723499 1.0109671 -1.1454954 3.5957365 3.6034539 -5.966034 2.6433802 3.5074668 6.47797 -1.0805625 1.5993357 3.0975683 4.1176195 -8.978074 -1.9113014 -3.482838 -1.2259059 -5.962047 4.7157106 8.262755 8.883669 -2.9271147 -9.746345 1.5238243 6.6486936 0.6362834 -3.1220522 1.7320287 3.4938245 7.4310775 -4.0826607 -2.9947731 -2.855629 0.80391926 3.5128684 -1.7881179 4.2653875 1.7942101 -5.025964 -6.42758 0.94375396 -0.8663595 -2.8576639 -10.408946 -5.132211 5.49553 -2.4811447 0.9522288 -0.8795836 -0.76965725 6.7676067 -6.3624196 -5.5431023 -7.471072 -2.7537484 8.105593 -4.2735105 5.520745 3.030755 3.0272784 10.035132 4.2236366 -2.7486696 -11.515594 -4.0308 9.203978 -5.7056136 13.790921 8.307899 -1.2683545 6.7822576 10.453254 1.0790476 -12.160745 5.5400534 12.962579 0.5461615 -0.88009715 -3.187382 13.057263 8.097274 -0.13323736 -6.089633 1.6572523 10.771668 10.995701 -7.319714 -4.776966 8.309185 -9.665936 1.4744196 8.115126 -1.2661393 -18.446016 1.1969516 -2.0648787 -3.1742587 13.607052 2.790967 4.823707 -9.272535 -6.1834226 -0.92171144 -10.15589 -5.281646 6.7730913 -9.882973 13.56867 6.773194 -5.070673 -3.0086231 -2.7641602 -3.3846593 8.340912 -3.9058902 3.941041 -3.2043948 9.871424 5.6192675 -4.1300592 -1.2159244 7.1757636 -5.224192 -4.755451 0.49046075 9.506132 -0.8217212 -5.6183047 4.233664 3.84071 0.45535338 13.525428 4.0138035 -0.09230254 -5.158361 -8.3887205 1.5364311 4.2418256 0.4980446 0.9260654 -3.5213234 -2.3603916 -10.741231 3.8047643 8.026741 0.1187768 2.7546325 4.8093133 -3.1902368 9.052508 4.6205845 1.0342073 10.947218 5.7091255 2.758736 10.82483 3.0488863 -3.5553703 2.6848679 0.43848005 -1.996651 2.6016405 -11.200258 -10.449406 1.1108903 -13.600772 -1.1393602 5.0820894 -4.2912254 -1.364355 -2.6808827 -2.9708085 6.895725 -3.8977802 -4.3415375 0.17320092 2.218544 4.406103 0.58095086 4.4543858 -0.09155892 4.612775 -7.1209207 -5.9617667 -0.8188455 0.20815298 -6.912178 5.125014 0.18055546 -2.9227047 4.191049 11.077646 4.9289384 3.2007432 5.3080873 -6.039782 1.364989 8.612921 -8.222947 1.0708454 -6.546611 -0.7805588 -8.118112 -7.148421 4.660702 -7.518277 1.104749 1.9808064 1.9931445 4.8440366 0.6343929 -0.15182547 3.7930827 3.808193 7.1747246 10.4992075 -4.162006 3.9377205 2.0731032 -1.0023303 -1.9393047 -8.021591 -5.3710074 0.10992025 5.4428935 7.8253818 -4.9548893 -0.10474774 0.42248094 5.821958 -4.6873455 6.0664024 -3.1561577 10.028952 -5.034359 -0.5340562 -7.768421 2.9105392 -0.37894985 2.8618753 4.635052	Dihydrofolic acid is a folic acid derivative acted upon by dihydrofolate reductase to produce tetrahydrofolic acid. It interacts with bacteria during cell division and is targeted by various drugs to prevent nucleic acid synthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dihydrofolate(2-).
18942842	0.76764035 2.4661765 1.5672404 -2.554442 -3.9740882 -5.4892282 0.13997144 1.8431631 -1.0061595 1.4304523 2.3954403 -2.0994847 0.35829374 -2.4365993 -1.8522892 -2.1174328 -1.5378729 -0.21635137 -3.0514011 1.490149 -3.8790653 -4.448723 -1.9058574 -3.3998861 -2.0298579 1.147831 2.2870884 1.9100343 -1.6823602 -3.3909314 -2.200917 -3.8849902 0.3589993 2.1595218 1.4987334 2.165028 -0.3660372 2.0781565 0.11663486 6.2637205 -2.6829188 0.1182296 0.370063 0.037170213 -2.0688624 1.5228646 0.3561912 0.52287084 -2.757359 0.73211277 4.905131 0.6688801 1.1095226 2.599432 3.16238 0.85864985 1.5670971 -0.36020985 -0.9705435 -0.0012530014 0.6259531 -1.1552122 0.44610533 0.70945334 -2.2080398 2.1434243 2.9392273 0.17454839 1.3800972 0.008779094 2.4634137 3.3876476 -3.4942842 -1.4061991 -2.9554048 -1.7212064 -2.8061454 -1.433683 -0.31050608 1.9974631 -2.6570156 -4.216416 -1.1144753 0.40535355 1.9028808 -2.580838 -1.1332637 3.3354414 -0.065084696 1.815499 -0.6756934 -0.08414282 -1.1600313 2.5504541 -1.8530853 2.1715364 1.8968039 -1.4156691 -2.753629 -0.9154835 2.3182635 -1.0736654 -2.5142903 -3.022419 -1.3073001 -2.0714712 -2.0148005 -0.83082664 -0.1877466 1.4803407 -0.21272051 -2.3222008 -1.9544723 0.82215685 2.4619167 0.20379117 1.2366829 0.36035955 1.7282054 0.88233 1.6168817 -1.6955857 -2.1898444 -1.6450026 -0.17689505 -1.3417318 3.5943398 4.367383 -0.098131716 0.15043893 2.6693041 0.41221112 -3.7933753 1.8663268 2.914907 0.84725696 0.47352135 -0.8516398 5.4536 -0.29689956 0.04649283 -0.6951322 -0.7392104 3.445975 4.6082187 -4.0803943 0.11942798 1.897076 1.3003936 0.60201913 -0.17080711 0.47801733 -3.320911 -1.4439507 1.8865956 0.7570213 4.3978314 0.8033773 1.6055894 -0.21508761 -4.442915 1.5231441 0.018650439 -2.81057 0.19683747 -4.604988 4.2239814 1.6302801 -3.0942326 0.7276937 -0.6060798 2.450517 1.2005697 0.13272804 0.31812724 -0.8348906 3.5700173 3.9935317 0.15038021 -4.258199 2.6650507 -0.77602553 -3.7109268 1.3922708 -0.06302622 -0.99116504 -2.8467526 1.4124573 1.5794809 1.4636681 3.3660703 3.9896111 1.9808843 -0.66504836 -2.8461733 1.0243435 2.9571614 1.1358392 -0.60588515 -1.6221027 -4.0386267 -0.26171115 1.4617386 3.315302 -0.47158372 -0.8851058 2.376676 1.0777156 2.837507 2.4572468 0.89268374 -0.84033906 -0.059320495 0.4681604 2.9499052 0.07512833 -3.430657 -1.589276 2.0978234 0.9940391 0.7349044 1.6221097 -2.5341902 1.8851095 -4.5195117 -0.37039074 0.2195106 1.4371603 -2.8804128 1.1682484 0.45818973 2.445986 -2.5962481 -0.535138 1.8165227 -0.9866998 1.9677765 -1.7433456 -1.0281577 -0.26403058 2.2050169 0.28560054 -1.210957 -0.95803165 2.2228317 -2.6032176 -0.62614787 1.8718108 -1.8685889 0.13517663 3.6250753 1.8652874 -1.228717 2.1735678 -1.6110011 0.18120599 2.0937843 -1.6210464 1.4948087 -0.5501351 1.4271516 -2.8817668 0.5246412 -1.0271932 -0.9723411 1.2709217 0.708533 0.6251233 2.7132545 -2.4661992 -0.04150781 1.1253369 2.2193496 3.5434847 2.8987937 0.08297023 1.1711341 -1.5245577 -2.269879 -0.2966252 -1.8014085 0.047730386 -1.0138927 -1.0382755 2.3622007 -0.8202389 0.48697832 0.43694943 1.0230885 0.043984927 6.0386567 -0.27545062 2.4998682 -3.2722797 -0.91637826 -2.76052 -1.3003049 -0.13560699 4.1040707 1.1818177	2-hydroxy-3-oxosuccinate(2-) is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-oxosuccinic acid; major species at pH 7.3. It is a dicarboxylic acid dianion, an oxo carboxylic acid anion and a C4-dicarboxylate. It is a conjugate base of a 2-hydroxy-3-oxosuccinic acid.
5748580	-5.3893156 1.1789342 -1.0336443 -1.7394106 -1.0893263 -8.640669 -6.7275176 -0.9417316 1.7360704 0.090876 11.899501 -11.9951515 -0.8807162 19.35169 9.9342575 0.49147937 6.9413333 -0.9815681 -15.692158 9.330129 -2.7482588 -5.94658 1.8244712 -5.83603 -0.72454953 -1.5437951 -2.7741537 11.268487 -2.6390986 -1.76466 2.9635355 -0.89021707 6.0279746 6.244493 2.113052 5.4770722 -1.1941286 2.9556415 2.7312188 -4.0548496 0.33029318 4.3839135 -4.3802547 -10.185982 6.670625 -6.950594 9.294351 -7.925078 5.663586 8.758792 7.233832 -3.619535 3.9893675 5.871622 -0.14762704 3.70653 -6.2557287 -4.222368 -5.2017574 -3.6991916 -4.866883 -3.7316866 -4.845738 5.451331 0.49925673 -5.190177 2.292962 1.7665899 0.39131305 6.2874346 4.0699625 -2.7926872 -1.4795395 2.3293731 -3.334074 -4.8199573 -10.382579 15.562479 9.582911 10.334212 -1.1920632 -6.314582 -0.9319256 -0.04373599 3.4241116 -1.065372 -4.062303 -5.194282 14.995509 -4.5790744 -4.074057 -6.565805 1.9102844 -0.4894508 4.9168715 2.2881258 3.9465013 0.49897128 -1.2845931 0.116639346 0.39055997 -10.708734 -8.366404 -3.2354257 3.9551108 4.6338 0.810418 -9.598732 3.5557277 0.79792565 -5.787673 -1.6792151 -6.0155287 -0.18576697 8.776948 -3.7752812 0.6170111 -1.5249978 3.3475857 6.3310013 7.2961736 0.8506243 -4.3317146 -1.6230917 9.654131 -10.511612 8.241974 4.8069754 -9.384823 3.1613846 3.4082532 1.8123881 -10.724435 2.5896235 13.297891 7.1369843 -1.4997927 -2.2737527 4.6879935 10.496872 -6.290699 -2.8719087 -5.4046254 4.7326584 12.14902 -9.225461 -1.8563671 0.16177893 -5.906619 1.7212054 8.927298 -2.503209 -17.127201 4.620556 -4.8109355 5.85802 8.156204 0.9962671 2.7316563 -9.943064 -6.9385333 0.9724338 -2.3439941 -3.7161434 14.419414 -4.9248996 12.230165 8.809389 -3.6768668 -3.6383166 3.8027377 4.3562884 6.4439945 -2.9815233 2.656099 -1.7711214 5.436962 3.5199227 -5.10693 2.383194 3.9430313 -0.9900402 -8.975332 -5.0823565 5.0492616 -4.442024 -7.739025 5.6811805 0.78980196 2.0560377 2.8589444 -2.3346045 2.6266212 0.18934095 -6.2173953 -1.0028203 3.1864617 -4.803727 -1.2190048 -2.3033476 2.8491595 -6.165036 3.3470132 3.5534303 -0.93015087 -0.47038403 -3.597909 -1.077666 3.9959786 2.9832141 -4.7409234 5.873392 -0.20187767 -1.2172011 4.8295403 1.7310032 -0.93659455 8.021331 -0.9360448 -3.2025964 4.1706266 -9.5919485 -6.1101913 -0.9329385 -7.1718683 -3.3584266 10.776856 -3.3370814 2.3628304 -6.643858 5.081722 12.032478 1.398428 -4.595067 -3.5816343 0.20080364 -2.6333783 0.52859414 -1.6841815 -2.704562 0.64459753 -6.0457687 -4.5238056 -1.4406788 2.6495726 -1.1861792 5.4622836 -1.344431 -2.806767 0.64815724 -1.8648672 5.502325 7.8433537 -0.13228983 -4.264432 -1.2734728 1.4612794 -7.6487913 2.9268632 -6.9263988 -2.127504 -7.3775187 -6.1739335 6.2573447 -7.501237 0.48542047 -2.503461 1.0082831 -0.066776276 6.012183 5.0943065 -6.031859 0.70680475 11.956845 12.139466 -2.0724366 6.4797864 5.675769 5.1332498 -2.0129158 -12.765311 -7.621876 -10.227322 8.693161 8.49733 -6.1130514 5.8778124 0.54072917 8.21445 1.0564709 0.78761756 1.1775109 10.34986 -4.0532827 3.6670043 -4.9630895 -0.31938696 -2.2785752 2.6399362 7.7092843	3',5-dihydroxy-3,4',5',7-tetramethoxyflavone is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a myricetin.
137333888	3.955952 3.6077156 -1.6187174 -5.1239862 0.5868203 -1.1811247 -7.4198265 4.467325 -2.5962582 4.55576 6.762588 -3.672875 0.9079006 8.841713 2.8191936 -3.8347387 7.5548344 0.7636721 -7.9027386 5.017893 -6.59019 -2.556381 -5.5427017 -6.2450075 -6.2014403 -1.1664652 1.5399864 10.030482 -4.3140807 -4.0753345 2.625622 3.3107047 3.546721 8.896712 5.5093937 4.0308537 3.663113 3.759774 0.23249148 -0.7271056 -3.4484317 0.41964343 3.8122365 0.34061366 -2.8102777 -1.4833748 10.08999 -6.228026 -0.7641958 2.5953808 6.175496 -1.08712 5.23701 3.3328514 0.75129366 3.9875035 2.034036 -0.49653852 -3.487144 -3.2954156 2.4087274 -5.8650837 2.2019374 7.433898 -2.5945542 0.28353006 0.76716757 1.383233 -0.010348424 1.016761 -1.225097 2.5055227 -5.6986094 -0.7089634 -1.9010795 0.38042414 -6.9623094 6.1999187 6.747533 4.5366635 -4.2588925 -1.6422642 2.3823256 6.364813 2.116757 -1.7465355 2.4589221 -0.96817005 10.487953 -4.63509 -5.3126063 -3.377031 -0.7741778 3.2459004 -2.1644046 1.7549741 0.73792213 0.41540283 -1.2481658 2.64382 1.1905484 -4.4602165 -2.6678104 -1.7914616 3.1365254 0.78804547 -3.0375574 -1.4846357 0.31459233 7.8713017 -6.248766 -2.1038017 -4.460355 -2.8765957 2.3859046 -4.6699457 0.058988973 2.188089 4.5746455 7.9880753 2.8563287 -1.4281521 -3.7214274 -1.7341783 6.5555577 -9.217234 12.650457 3.2889018 -0.87712777 6.464649 4.1626816 0.18769096 -10.110941 6.728418 8.923262 1.457522 0.8562454 -0.60358775 6.6357174 8.677181 -2.9268584 -2.3717139 2.3378992 6.9860206 6.3376393 -8.448204 -4.6159825 8.75046 -10.36752 -0.08122014 3.482982 -2.1134622 -5.4874864 3.2880764 -2.232146 -3.7075315 0.65424883 3.1414359 5.2536774 -7.3801293 -3.564261 0.3085437 -9.891398 -3.6012602 -0.056513794 -5.836233 10.405703 6.875838 -0.55941343 -2.8000078 -1.1877735 -0.5478525 6.225932 -2.2228231 1.7239908 -3.9368227 4.427829 4.352963 -3.9799585 2.2884982 5.3472238 -1.2903564 -1.2107608 0.031858295 4.9740233 -0.16984232 -3.236826 1.9513056 -1.6357938 0.34019282 11.401749 -0.10309267 1.3931333 -3.8182065 -0.92988205 -0.5920205 -2.1521142 -3.8061786 2.262044 -0.54830486 2.508934 -4.6668777 2.0737152 4.76348 -3.618826 4.44241 0.6616657 -1.451232 4.1108027 4.247831 2.220446 4.5268207 2.156905 5.3934364 5.0698338 6.056013 -1.5546696 1.7734708 -3.390202 1.8250129 4.79484 -6.983268 -6.0438027 -3.8446805 -5.3035717 -2.0008175 5.5388236 -4.439435 0.7001295 -3.3018036 -2.3164878 4.275758 1.9480252 -3.1727471 1.5418651 5.1019225 -0.81304157 2.9494889 2.6177762 -1.2325872 3.5781832 -5.396006 -4.075851 -1.5405035 0.2906554 0.75960547 7.261071 0.9130926 -5.234914 0.16489008 4.635876 6.1110477 8.485095 -0.7577814 -5.7556806 2.0773644 5.5265646 -6.233407 0.03779931 -6.510066 -2.0296018 -1.2103777 -7.20143 2.236671 -4.857543 -2.0387118 -0.768607 2.3794231 5.515219 5.401863 -0.21010044 -0.711774 4.120073 6.5910482 10.865332 -8.168995 0.076657176 1.9988945 -3.6620915 -2.1248097 -8.281044 -3.559388 -4.8030047 5.0963736 3.8478785 -4.6008773 -1.5047588 -2.9482024 4.830559 -0.19984388 7.3377066 0.49046966 7.807316 -2.817215 1.0116867 -9.731452 -0.02019699 4.9189014 -0.6232642 1.7863518	N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of tetrahydro-2H-pyran-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDK18 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide and a member of oxanes.
92943	3.8192449 10.028347 -1.7971807 -5.3764253 -2.1923532 -3.8363419 -12.202424 4.4065614 -10.385218 4.800164 8.62571 -5.7038665 -2.010911 8.452781 0.44340783 -1.4593513 7.1598773 2.1359432 -6.050485 6.50838 -9.027185 3.8075507 -7.0805225 -9.589238 -2.8116474 -2.1462114 -0.7611614 12.723893 -3.1895928 -4.842117 0.04408647 -0.97523344 1.0941118 5.4534206 3.0497556 1.3797135 7.387807 2.7987137 -2.458396 -2.0298767 -7.8948183 -0.31964093 8.326755 -1.4551111 -5.3904138 -2.719201 9.670552 -7.794931 -2.5653434 0.11298164 9.031817 0.5808915 2.8211164 -1.5378523 -5.463127 1.5450817 -1.4022676 -2.5493565 -7.422965 -0.74170136 4.0831056 -2.9975498 -0.7452821 8.1885395 -0.22970042 4.591145 -2.358446 -1.0070744 1.3837166 1.1810989 -2.8962672 4.1875157 -2.3550618 0.060920313 -0.7859687 -1.110404 0.11448684 12.730305 6.4503274 7.6781607 -2.8509953 -5.141322 2.2173817 5.1925087 0.95455086 -8.003962 3.9433231 -3.6296623 15.557268 -3.9743767 -1.6801126 -9.5741005 -2.767614 1.8029547 -3.9780147 6.0966377 -6.042428 -1.3149242 -8.772328 2.6571627 -1.982556 -5.7240458 -5.5679097 -4.012935 2.8037179 3.0426426 -1.778739 -3.7785923 -0.0692068 5.011753 -2.1315725 -5.5222664 -3.9545894 -0.9517528 9.933408 -6.3443546 0.29333597 2.1344826 3.0369754 7.0516977 -2.039997 -0.3560134 -6.08326 1.395107 7.411261 -9.750736 7.400809 8.817754 3.520698 2.996344 5.659934 -1.1289762 -14.5237665 7.622121 7.0795116 3.4696498 -0.27369165 -3.6207547 0.8011766 2.8888967 -1.7928197 1.359883 4.313725 6.802323 9.941651 -5.834939 -5.554562 8.085758 -5.7737455 2.6834342 7.697323 -6.957127 -6.867858 2.1862657 -3.0624437 -0.53547174 0.34284848 1.1188426 4.4385176 -6.934911 -2.3675013 -3.1043406 -10.60029 -4.9162455 -1.0457377 -6.119965 15.289834 6.130005 -2.7879052 -3.7882223 -4.016248 -3.096436 6.9371395 -1.8071089 4.5228844 -4.417948 1.5906543 1.52546 -10.957184 -1.1624248 10.127859 0.9687999 -4.9243546 2.5409572 6.004015 2.3699746 -4.4092026 4.321186 -4.3250628 3.3313408 11.167004 -2.4107897 3.0477524 -4.7893767 -5.9615173 -1.4043527 3.0976124 -0.7022876 0.41943824 2.471526 5.06888 -6.850541 2.085183 4.3337293 2.9512627 4.03077 4.070461 -3.4254963 3.374014 7.457473 2.4969804 3.4519126 0.15187764 2.5023494 7.8905888 -0.21675628 -1.9757586 -2.826048 -3.456755 0.8561948 8.580525 -10.684892 -7.0475903 -9.224826 -8.726592 -0.87338877 3.4831643 -2.9628916 -0.9020895 0.22919443 -1.2253015 5.7824106 4.393257 0.38288966 0.94245356 2.2482522 -3.448795 3.1638224 1.0899943 -2.506089 0.54642653 -8.380181 -8.391031 0.4596203 -5.516068 -3.0293021 4.008303 1.1028329 -10.441983 2.094543 7.7734737 8.360817 11.502064 -1.3920633 -6.142271 2.9451754 5.3159895 -6.195523 -1.3942877 -9.285402 -4.7955537 0.7263056 -8.125271 4.6447253 -7.129391 -4.05893 -5.467839 -1.7963829 3.6659975 7.345404 -0.60912323 -2.1344378 0.26966515 7.085535 14.954016 -8.073624 -1.8892584 2.3743527 -7.7371593 -3.3596277 -11.463572 -7.1856027 -8.75529 6.6405783 4.0050654 -3.9191775 2.0890696 -3.814911 3.0774894 -0.2239675 2.5400891 0.121191695 10.455868 -4.8686223 2.659973 -8.709857 -0.016314834 -0.028291993 -2.4001389 4.800195	Dextromoramide is an N-acylpyrrolidine arising by formal condensation of pyrrolidine with (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenylbutanoic acid. An opioid analgesic that is structurally related to methadone, it is more poweful than morphine but shorter acting. It has been used (particularly as the hydrogen tartrate salt) for the treatment of severe pain, but was discontinued in the UK in 2004. It has a role as an opioid analgesic. It is a member of morpholines and a N-acylpyrrolidine.
18529	2.3504071 -1.9706632 -3.1382055 -1.3874648 -4.81843 1.8349199 1.2491049 2.2629194 -0.8978038 3.7328176 -1.5306714 -0.6969823 -0.458449 5.444314 1.62533 0.3950604 6.956502 -2.2597408 -7.3092628 2.5254686 -7.7821655 -1.9584177 -5.333654 -1.822979 -6.860874 1.2343228 -4.0403495 11.836621 2.8967435 -1.980691 -0.67058253 2.3852289 2.4035718 3.9896863 8.827969 -3.82202 -1.6719472 0.40302825 0.4639621 -2.3580668 -5.105599 -3.1762817 5.432129 -2.2640388 -1.3275535 -2.4271743 5.1941094 -1.9545289 -3.7167988 2.6814477 5.0340056 -3.5376832 3.9157126 4.3921514 1.2170373 5.364035 -1.7166423 2.787879 -0.90355 -1.3265327 3.1866167 -1.9668462 -1.2860008 3.6334007 -0.6403046 1.6598096 1.922478 -2.9772553 3.7843819 0.4704844 -3.7595253 4.0286613 -1.717954 -0.4453509 0.61872065 -3.683008 1.1499587 6.1063695 5.5237794 0.66052914 -2.9439166 -1.5446998 -0.99336135 4.909175 2.470155 -5.948406 4.9363966 -4.5734158 8.855081 -2.9822319 4.1965933 -4.6792765 -2.4305875 -2.8887935 -2.7315176 3.9170165 -0.894032 -2.9772615 -0.022162743 -0.06595436 3.2982705 -4.1332483 -6.255918 -2.1230254 5.604627 3.0450268 -2.6192334 -2.2389696 -3.716037 7.9714317 -5.0206523 2.549565 4.012462 1.3589475 3.132919 -1.931885 -0.876293 -1.3010856 8.8167 4.903915 -1.1529373 -0.83486813 -3.7310505 -0.16896537 3.6562128 -8.308512 4.307258 2.7334025 -2.5739489 5.916514 3.7631323 -5.304187 -10.233316 2.5426087 7.0227127 3.269628 6.16291 -1.1154954 5.2801504 3.285689 -4.081284 3.0425372 0.98472476 3.868012 0.7342373 -1.3975912 -6.1355643 7.6078367 -5.4718485 -0.49701533 -2.7405381 -2.2069266 -4.845075 2.0634851 3.1588311 -2.147249 4.1369114 2.7321324 0.002431102 -0.4271018 -1.5649849 -1.4360614 -4.6848383 -0.17659692 -8.277974 -5.0242467 5.157377 1.0059956 -0.20469517 -1.0749342 -0.7640735 1.5081773 2.7061226 -3.980341 1.2769691 -4.495844 -2.0656967 0.76872087 -1.6395079 3.267001 0.60604966 4.7164845 -0.23225433 -0.6844172 3.565153 0.7611064 -2.3924658 0.46469954 0.26266855 1.6263131 6.296315 3.6530316 3.9262016 -3.2089207 -0.1470249 1.6513723 4.3050504 -0.69874406 3.088508 3.416034 4.8181443 -0.84147763 8.020552 3.4748328 3.4971435 1.6450706 -1.5606445 -2.093699 -3.3995445 5.5323853 -4.065448 4.4419055 -1.4382207 -1.461916 7.9347625 0.9318518 -0.62196076 -1.6818831 -0.02984722 4.34219 8.258971 -6.808237 -0.14838149 1.3568444 0.32935798 -2.4504995 -1.6974537 -4.392628 2.3048058 0.76970875 0.117614284 -1.8274397 7.0510435 2.624953 2.1679957 0.7508234 -0.0547812 3.6536217 2.4100409 -2.262591 -1.0827277 -7.519325 -4.212493 4.8953342 -4.139867 0.014969684 3.448994 2.0487938 -4.8529954 -2.803202 0.8870664 -0.4606163 6.983326 4.524669 -0.0832123 8.083403 4.0463114 -6.967134 0.8021026 -1.5173857 -5.764518 3.1107469 -2.5980575 -1.1424599 -5.599477 -3.5020764 -0.42081198 -1.6878629 5.240065 -0.40543717 -3.4746466 -2.8515718 -1.1624329 7.023677 8.52102 -4.2809315 -1.6319599 0.42529824 -3.7794385 -7.3320627 -6.4601874 -5.951524 -6.1008196 -0.7254025 0.58495104 -8.611949 -10.356054 -4.301053 4.822449 2.1593018 0.48531616 -1.7021585 9.638228 -3.0513313 2.134469 -7.445204 3.6566215 0.94833374 1.8975632 2.969024	1,2,5,6,9,10-hexabromocyclododecane is a bromoalkane consisting of cyclododecane bearing six bromo substituents at positions 1, 2, 5, 6, 9 and 10. It has a role as a flame retardant, a neurotoxin, a persistent organic pollutant and a xenobiotic. It is a bromoalkane and a bromohydrocarbon.
10389717	-3.0904346 0.2705282 -5.0925293 -6.417527 -5.885351 -7.5446157 -4.9754395 3.8738508 1.1810997 4.537586 10.713144 -10.317298 4.0330844 16.503485 10.775095 -3.150542 11.027176 -3.104638 -20.46305 -2.5150704 -1.4378431 -11.004341 -2.025635 -11.023531 0.48452353 -5.591389 3.614324 18.618164 -5.080551 -2.2885833 -2.4254355 -0.89548445 6.054961 1.6001762 6.131848 6.9684477 1.2915547 2.8844583 3.1388452 -4.8344927 5.632196 -2.2902286 -2.9123929 -14.350223 -0.18632528 0.2728145 8.21961 -4.470568 4.9391623 12.2972765 8.2640505 -3.3524344 8.185179 12.561782 2.800547 3.0428584 -10.777315 -7.3779345 -4.977294 -7.1281204 1.4283582 -5.613124 -0.46448144 8.47345 -5.205914 0.9132334 5.3680058 1.8135779 3.5956259 6.6385126 8.070918 -2.995834 -8.657488 0.79261434 -3.804031 -4.707555 -10.312627 12.170897 12.205103 2.8088558 -4.1497517 -5.239061 -3.0912027 1.9453171 3.150858 -0.91956615 -1.030427 -5.063979 10.674953 -2.8625169 -2.8170404 -4.1715503 6.0211873 -0.9266733 1.8843644 3.075843 5.9276853 0.74700654 -2.3383303 -2.479398 3.6636865 -10.481577 -13.791748 -4.4610248 3.5420945 4.5568757 0.09185718 -1.5728207 5.4113617 -4.1151214 -5.952617 0.742525 -8.941829 -1.9375331 4.3253922 -9.591193 -2.5164342 -0.47122768 7.3479414 15.960182 8.610346 2.5095432 2.472934 -1.2456474 7.0367384 -13.462321 9.307038 7.8263707 -7.5505524 7.3647437 5.5340276 1.59777 -15.983337 5.6939535 17.85851 4.9792542 -3.6309588 0.15098494 17.231358 16.351593 -9.844917 -5.4855103 -5.5644965 11.663876 11.586499 -19.631184 -1.5426304 -0.18040985 -14.350604 0.8855469 2.3230655 -1.8394254 -24.933966 7.5040464 -0.505142 1.2519525 10.181847 9.537031 7.4235873 -11.192595 -11.890212 5.114433 -0.41230786 -11.554905 9.158859 -4.340122 9.951528 10.585866 -5.858128 -3.8063443 1.6789292 11.47917 6.0732617 0.90993845 -4.3961215 -1.4345552 10.69971 8.044252 -5.7649097 1.0593987 4.1591253 -3.6668127 -14.360198 -5.695929 8.046689 -3.2706716 -8.571165 4.5498095 1.7438419 2.5827475 4.7185707 7.491087 4.173522 0.51491 -4.0472727 1.7289636 7.5012884 -4.3445067 -1.0170921 1.1260263 2.6331167 -7.8232174 4.459526 5.842906 -4.4158216 -1.8095964 2.237395 -7.0241857 5.5490026 0.17939012 -7.758827 7.9634967 0.15154564 -6.4343557 5.6331306 0.7625686 3.9641075 3.89099 1.3336284 -3.0664785 0.50482696 -1.0126692 -7.7208624 3.5949216 -11.142002 1.1660941 5.730735 -2.323769 3.1828012 -5.068778 6.129558 7.400894 0.60303634 -4.51194 -1.4023762 -0.10161369 -1.8705615 -3.8495488 -3.6349266 -8.308586 1.5672677 -2.662178 -4.867688 -3.148008 1.5362082 2.8330963 3.848886 1.1363851 -3.084787 5.5916467 2.089786 5.567959 3.1065645 1.8716333 -3.7309604 -5.7907023 4.616609 -11.207033 2.0828018 -6.331279 -0.6053059 -12.667645 -8.004601 5.2690144 -9.691794 8.0772915 2.7860684 5.9499354 4.2790723 5.168815 3.587113 -5.7809944 1.9743328 16.491385 7.6702785 0.37736142 4.3190393 8.655065 5.602577 -1.7361064 -18.547813 2.1448534 -11.598862 3.7525866 8.796808 -8.982529 2.4283597 1.2400801 14.605116 6.093157 6.402735 3.0556464 11.173839 0.13337564 -0.18894741 -8.210362 3.199313 -0.04206814 4.5630894 2.3416522	1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4, 6 and 8 and prenyl groups at positions 1, 2 and 5. Isolated from Garcinia xanthochymus, it exhibits enhancement of nerve growth factor-mediated neurite outgrowth in PC12D cells. It has a role as a metabolite and a nerve growth factor stimulator. It is a member of xanthones and a member of phenols.
444796	10.97204 25.3016 -7.1861887 1.3945898 1.6686862 -24.090313 0.023428947 19.438318 21.381542 4.2915344 11.596833 -17.403614 -0.9643903 32.89819 2.0030901 -4.180692 14.015231 0.22136167 -43.734554 23.39702 -13.02902 -21.36213 -20.83115 -8.674254 -16.67787 -2.0749602 -1.4161345 20.6915 -4.54707 -17.763805 -0.26009768 2.8991246 9.091041 15.002571 24.133688 6.4276085 5.426145 15.564774 -7.2715926 -8.37298 -6.413453 12.319255 2.1476908 -11.844733 -15.23681 1.5018853 7.2059927 1.1179916 4.7848763 5.4196496 18.966282 -11.568739 8.272329 12.917891 13.576252 -11.857162 -5.989893 -10.125834 -16.475172 -5.562957 3.1854901 -2.0026934 7.4486203 17.525572 -12.020973 1.5859755 0.48898298 12.494922 9.088728 -3.6504076 3.6567674 6.7502184 -18.24599 6.1891484 -0.25158244 -1.6171443 -23.045322 18.70792 12.217511 12.036472 -8.177283 -16.868704 7.835929 8.783636 -8.546752 -4.729404 20.303652 5.63046 17.045897 -17.228344 -7.2201724 1.3524053 6.0914445 3.6344144 -10.381121 4.30696 15.717928 -4.7285137 2.730299 -4.1884446 2.4738228 -1.4920154 -25.540071 -4.000875 14.350815 -1.3255186 7.212135 -10.723287 1.6285799 19.505247 -14.370712 -3.3904548 -1.0657399 -1.7923971 21.068691 -7.7344537 0.88766515 -2.5065594 16.308422 12.25974 17.82946 -0.022796884 -34.47691 -7.2261376 16.714865 -26.583742 31.008917 11.2961645 -2.2925663 19.97506 13.206593 4.720155 -28.474707 23.270353 38.952557 3.185121 22.866264 3.9271414 20.884342 30.505985 4.343817 -5.8826256 -1.143264 12.095829 35.7959 -8.908929 -7.8408513 32.306427 -20.259235 2.622346 19.579208 5.7001853 -39.53377 -3.67333 -5.4680433 7.503043 27.57614 19.84787 17.29676 -13.768288 -18.167595 -2.5891962 -38.254986 -2.9685156 5.031713 -17.879591 39.690887 13.6582575 -18.986439 -7.732082 9.905691 6.034464 19.402252 -9.881984 0.2212716 -6.6675234 24.909245 13.077301 10.860963 14.025716 -3.7014923 3.1393626 -6.4081135 -1.5092502 13.773926 -8.082375 -0.545139 -5.1485453 1.2339098 -7.938177 15.660954 8.187824 2.2918448 -4.6677995 -7.3966866 13.922906 -0.110908836 -9.513004 -10.229272 3.2911491 -4.993183 -13.542767 10.909802 14.820601 14.071531 10.477005 3.4900272 -13.0250635 9.234381 15.395301 11.62776 5.286643 -7.7908883 10.668399 -1.736327 9.298989 1.9629171 10.456699 3.863786 -10.514205 -9.58008 -20.826162 -10.156729 4.5408764 -14.223061 -18.912056 -8.1689625 -8.023048 4.7840176 -11.049088 3.3070135 12.5627365 1.7097554 4.133736 -10.869524 -1.9487522 16.367413 -0.100786455 -5.13504 -7.6575665 3.6426508 -15.430459 -11.996799 -2.3947473 9.652913 -5.6402817 5.99426 -6.234168 -4.074915 -2.716202 10.264829 11.507768 4.051831 0.21637738 -0.82545453 13.878336 -0.37963134 -26.491665 -7.3872538 -1.7479688 -6.8490644 -5.245665 -9.787815 4.944729 -3.8381708 -7.290224 5.299418 -2.3639755 0.007934213 -1.1828603 6.7670455 6.915238 7.6615505 -9.435623 23.28072 8.4168415 5.8115306 -14.719435 0.81921697 1.594767 1.9722863 -15.962836 -11.111158 4.5142145 7.781537 -21.868877 -5.6339407 -7.09608 12.649956 -1.9665992 -2.636691 -13.247585 28.953257 -9.941998 0.46973264 -16.654259 -8.718282 2.293246 1.9764065 10.669779	D(pT)3 is a single-stranded DNA oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 5'-phosphate. It contains a dTMP 3'-end residue, a dTMP 5'-end residue and a thymidine 5'-monophosphate residue.
52922491	7.1213446 11.800115 4.859702 -12.628691 6.1328983 -11.172281 -6.5809307 10.157886 -10.573478 8.723206 17.011436 -14.664724 5.020637 -0.5089052 -1.2284489 -9.620093 -0.6864747 11.782288 -22.953934 0.8501359 -8.813778 -8.294035 -0.10759351 -21.542442 -9.59401 14.016232 -0.35766137 20.628473 -12.176783 -13.969049 0.6201674 -11.070752 -4.7254686 10.421662 18.071703 12.977778 -7.352032 28.870401 -2.704014 12.619603 -4.926888 -16.079792 -4.35629 -7.533734 -21.698544 2.3753483 -0.32775512 4.2592936 -2.0617068 8.564191 17.861286 5.6663866 14.246247 8.67872 12.100251 -15.6153 1.6756731 -2.843913 -2.3457036 -8.750638 -1.7931443 -21.283083 3.196131 24.712297 9.61808 3.4461741 1.2918888 -4.210991 11.080098 -8.007903 0.5459751 -1.112015 -11.561468 11.701406 -2.8852806 4.2063103 -8.573687 13.195448 4.7544355 6.4704676 -11.752248 -2.1241617 0.5000591 13.923441 3.0131245 -0.5874923 8.361241 7.478905 25.23443 -12.504114 2.440989 10.914332 14.525484 -4.075456 -3.2689779 -0.34495792 7.8497396 -0.9252748 12.167588 13.442342 11.651694 8.791413 -8.788657 -1.4289548 -21.416973 8.774527 3.417395 -3.1542418 9.277509 21.267107 -11.811961 6.8151574 -20.411242 -4.1360593 5.375826 6.2802105 -6.651702 8.162646 12.500959 16.848354 26.356573 4.045108 -11.6215315 -0.071665764 10.626485 -38.27247 20.168856 26.53002 1.3763528 18.564062 22.385227 -14.906088 -10.004578 9.375816 16.103662 -2.6771994 10.037152 5.3472686 28.152437 3.5976377 -12.488845 2.592118 0.7171961 8.828825 24.483168 -31.025873 -6.459976 24.559183 -18.33838 1.9021404 6.898209 0.39792514 -19.43974 4.2021194 -10.12135 9.117419 9.394274 22.838957 32.422478 -3.8009462 -20.968296 8.810574 -12.65356 -14.871278 18.112946 -0.37560353 11.156669 21.167942 -11.210891 15.673702 12.366049 20.684505 -1.5840901 4.41649 -4.224962 -1.0986221 31.899845 9.470041 -20.543398 -23.065834 2.5899699 4.7265997 -10.569315 -2.5157018 14.74994 8.389959 -7.13508 2.6706092 8.735764 15.724756 7.4838104 28.663624 -2.8980772 -3.065222 0.04932174 2.4534078 4.6398754 13.323004 8.368106 4.451223 -14.259292 -2.0646408 6.886318 6.023881 7.37339 -10.571798 1.8204014 -1.5332115 3.305051 3.5358124 -10.4699135 -1.740374 9.098816 -17.722698 -1.247597 -0.9877553 -9.141355 -2.435645 21.066149 -6.321492 -7.528616 13.935475 -12.320337 8.226311 -35.31679 2.4940305 -12.454023 -0.5206775 -9.70123 12.162398 6.2357345 7.256794 -9.516643 -12.708046 5.071934 1.8848497 24.892647 -2.2674947 -12.356645 -1.6611058 -1.9605147 -3.1572866 7.2884064 -7.3677173 6.802753 6.2817726 2.55842 -2.4022298 -5.9279714 16.819563 11.016363 1.7982477 -0.2619118 1.7883812 4.2991705 -5.286717 12.790394 -14.374924 -13.601173 -9.972241 7.156976 -11.448314 -2.010996 -11.119658 15.665978 -0.008838341 2.976373 -11.922207 15.390111 -7.175746 -11.129598 -5.234404 6.39108 4.1272616 4.746219 24.93959 -6.539348 -10.118824 14.652938 -8.700864 -7.697375 -1.5960935 -9.499323 -2.4959192 16.97321 9.320144 6.1952367 -6.901922 11.663315 9.611286 17.70157 6.6519346 12.832854 -3.6183393 11.544526 -13.395999 4.7790623 3.9532115 7.5826893 10.959971	1-heptadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z)-octadecadienoyl respectively It has a role as a mouse metabolite. It derives from a heptadecanoic acid and a linoleic acid.
10481513	7.9380417 9.4056 -2.1505573 -10.155217 -6.1327333 -10.8941 -7.692115 3.0894537 -6.5241923 8.677971 15.306789 -8.797417 8.544387 7.338041 3.2142198 -6.8611307 12.123083 0.863592 -17.634668 7.251393 -4.2459264 -11.958181 -6.122187 -9.043886 -7.13163 -1.6164447 8.502124 18.954365 -6.946253 -9.003109 -1.9094057 -3.3538392 -0.72973275 9.585628 14.7776575 8.692233 0.9885678 4.806559 1.7098395 3.2712975 -0.12470731 -1.119026 3.8940609 -5.387624 -3.663343 0.23757613 2.4486425 -3.2890017 -3.8993483 4.0389323 10.599203 1.8339913 3.8410742 7.1327395 -0.6282409 3.6080878 -4.8752546 2.9707627 -0.25134876 -5.0545135 3.233552 -4.413415 -2.998294 10.0588 -2.7149024 4.2429886 5.9784017 5.139157 2.9697063 -3.7101996 7.112222 3.173929 -11.011604 -0.8259387 -1.7549715 -2.4565754 -10.625339 11.290069 8.184756 11.099885 -7.381735 -2.3491323 -2.9730163 13.812288 3.9057863 -6.1431127 -4.780396 -5.933823 16.291977 -6.2706175 1.9504508 0.4473554 0.84818494 4.1869316 -3.4119523 5.026015 0.9417833 0.07122518 -6.6274323 2.24668 5.9185433 -7.678109 -11.716744 -3.4898162 2.3996732 4.5441227 -5.3900733 -4.473006 -0.7637557 7.123668 -7.487561 -2.0781245 -7.8600445 -5.0241303 3.7688375 -3.8964696 -4.3808146 6.1185727 5.532619 14.030615 8.156443 -2.6148424 3.0233514 -0.18556887 10.574865 -16.257946 14.459859 9.443931 -4.812494 9.219072 8.493476 -1.8802918 -14.212987 7.744656 13.854103 -1.5133729 1.0540102 0.89798963 15.024772 12.225014 -3.068955 -1.6992978 -0.41509965 6.9887366 6.7365656 -16.660042 -10.158611 7.3681154 -7.595825 -3.4187186 -2.8822176 -2.8674695 -13.161613 6.6764455 4.381129 -6.6164575 2.4912767 6.4611363 8.73748 -6.276108 -11.450496 6.543318 -4.548818 -6.827835 3.6113977 -3.4391446 11.197158 11.901666 -7.941104 -4.706212 -3.6462429 12.48621 1.518287 2.010988 -5.208986 -1.0781187 9.019445 7.3434744 -6.3506 -1.0423937 4.587333 -0.3107088 -12.317739 0.4383886 4.881182 0.87363327 -10.329009 2.8176742 -2.402237 4.0599933 7.0015836 9.284863 5.9928265 -5.7926435 2.4529088 4.1782427 14.005637 -1.3679523 5.087093 3.1927946 3.4910111 -3.7702525 4.222514 6.1028886 -0.19388631 -0.894722 4.575465 -5.065181 7.0705924 1.4525977 -0.618487 5.379498 3.9865189 -6.0688004 8.2127 -1.0458432 -0.7576491 -5.218439 2.34605 1.5124496 2.3948085 4.5544043 -8.021587 3.200103 -9.7808 3.2535694 -0.7799039 -0.9606016 -1.2936275 3.2462423 2.505039 4.099102 2.9702382 -5.2532 1.0987567 -0.4369326 0.05463408 -5.6931214 -5.37002 -12.280155 -5.187367 -2.3543215 -4.0839763 -4.088219 -2.4695477 3.2475536 -0.7582921 0.90685934 -4.6840844 3.324798 5.6898503 5.6035686 1.5361935 1.8102192 -2.966271 -3.0779688 9.241048 -1.7404838 -0.55398 -3.782451 -1.9839226 -8.3730545 -6.935461 -0.84702235 -5.327128 2.698243 9.441258 3.8166718 7.541678 -1.4717116 0.63062793 -5.375101 0.33207777 10.723532 2.1988559 1.691221 1.1185746 9.116437 3.1734493 -3.5128987 -19.091127 4.07169 -6.1521072 5.633696 6.3317614 -1.5732558 -3.2210395 0.53925836 11.649348 7.4552035 7.3512974 0.35487378 8.737819 0.18278739 -2.7303827 -9.730825 3.9662104 1.7367842 3.9388733 7.1824365	TMC-1B is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by a (2E)-2,6-dimethyloct-2-enoyl group. TMC-1B is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a tertiary alcohol, a secondary alcohol, a polyene antibiotic, an enol, a cyclic ketone, an enone, an enamide and a secondary carboxamide.
24906329	6.9339347 22.504913 4.7224174 -10.13783 9.082701 -27.285725 -3.53611 18.639437 2.2219343 14.509975 16.884602 -19.8352 -1.4271028 6.486341 4.45378 -9.860459 5.492844 2.2547524 -38.135674 13.974157 -23.313004 -20.204008 -18.071655 -24.20483 -17.35598 11.450211 4.637857 21.998447 -10.574425 -16.547691 1.1321412 -2.8809986 2.4823296 19.207525 22.547478 11.358077 0.31072038 27.358639 -1.8295096 7.5516148 -14.374752 -4.380011 -5.694975 -8.597041 -25.294775 -0.563606 5.239329 2.5872214 -1.9988604 15.023024 23.703985 2.451086 15.086072 13.869539 20.874077 -9.857872 4.566078 -1.0610853 -7.470918 -15.264298 3.3696215 -19.764175 13.332286 24.444847 -0.674442 -0.81330353 5.13386 0.5515683 6.4882736 3.3138645 0.12506652 6.190571 -23.371632 13.835126 -2.0198798 3.6316721 -17.463278 13.001959 6.21527 7.268858 -13.409615 -10.363728 -0.0850666 13.317914 3.629721 -4.048083 15.437628 8.369353 23.963692 -13.346163 -2.847227 2.3300936 10.298271 2.760538 -5.0047398 -0.8612869 14.430334 -3.0513284 9.323311 8.097815 13.85889 12.352053 -15.024195 -2.8945162 -5.828689 0.9444891 1.9435334 2.6201532 8.987116 27.53072 -20.790924 -0.55908376 -16.801636 -3.4408736 14.790077 -4.1654243 -3.6803074 4.999585 16.903542 18.986904 23.723536 2.040519 -30.456495 -1.0515724 12.611496 -28.988283 32.318153 21.528803 -3.9457865 23.45892 20.512165 -3.2673476 -20.301195 21.997734 30.649197 -2.354058 10.23835 2.5852149 35.1484 14.746645 -6.696911 -5.019971 4.454015 19.636246 34.202843 -31.514933 -9.859631 32.30074 -28.465033 5.522914 18.488989 -0.00895559 -27.602034 6.539274 -11.488068 8.482779 24.118382 27.384602 32.397995 -11.877822 -19.451403 2.1409924 -25.850878 -14.436571 13.241719 -9.977952 34.381344 16.838356 -17.777176 2.3848832 8.936603 17.801863 11.689846 -6.1423974 -0.37904477 -6.454113 32.923473 12.693756 -10.731598 -13.410119 2.2556977 -2.0335264 -9.932659 -0.9247472 20.277992 4.978946 -3.3833961 -3.9177992 7.240491 4.535127 17.073574 19.717209 0.7809079 -4.98059 -5.2616525 8.92237 2.8885279 0.9336674 0.69094473 -1.1715828 -12.143467 -11.280428 14.424246 17.826492 4.6028724 -2.2372577 2.7398655 -3.6990235 12.055516 13.81607 2.5534766 3.9882855 3.840115 -2.0335476 0.470627 11.607596 -10.895533 7.4937315 17.850569 -4.7322817 -6.11547 -4.9761257 -10.242315 11.348137 -28.462765 -8.888548 -9.609612 2.5365362 -2.8797166 3.5286877 -0.51582384 13.813961 -10.606089 -8.200163 0.18889774 1.8858495 24.819357 -3.1040235 -6.464066 -4.3649654 5.3028913 -2.0020099 1.2647103 -6.9573927 15.4864645 0.50984013 2.4796174 -11.129359 -6.806523 3.0949864 18.147894 7.6879096 4.290705 3.0101483 -2.4424582 6.156469 8.349202 -25.33069 -9.898502 -4.620878 -2.3680108 -13.080156 -4.454806 -5.6396594 10.320872 -3.6284742 9.179872 -2.3154733 14.05446 -8.447523 -2.9983022 2.872238 12.449233 -1.2127267 22.900389 12.72155 -6.749681 -16.554268 4.9248567 -0.9008624 -2.1077611 -7.3803234 -9.438575 -0.53065085 18.102272 -7.589533 1.0246261 -6.471403 12.823354 -2.5070605 18.817276 -2.8460248 18.974003 -6.6780047 4.1814666 -23.712374 1.3110052 7.922458 9.44598 11.059255	3-hydroxyoctadecanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctadecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 3-hydroxyoctadecanoic acid. It is a conjugate acid of a 3-hydroxyoctadecanoyl-CoA(4-).
15938961	8.068452 21.74496 0.14421117 -4.734053 9.551782 -17.825075 -8.245919 15.9951 9.859921 9.784703 11.595253 -15.088945 -2.9251509 22.452589 7.9067903 -9.589499 3.0559087 -0.10133037 -29.00215 10.240163 -14.499434 -13.2151785 -19.605354 -6.9973063 -15.25014 4.893532 -5.5989304 14.021787 -4.2295036 -13.807139 1.58852 3.4487376 4.807608 9.229639 19.02204 3.999664 3.4921062 13.403551 0.9241441 -7.294168 -11.310577 2.7406409 -2.8017967 -8.124973 -13.681156 2.145408 11.274613 -3.5967 0.84046614 0.67221946 17.473343 -6.742688 11.957501 8.440503 12.326953 -6.4955015 -2.2565749 -8.424435 -12.492466 -10.977525 2.8309948 -8.047936 6.215935 7.8007784 -5.256482 1.4958723 0.08970237 0.6682807 2.0704226 1.7940544 2.4293694 4.4221344 -17.858257 -0.7147627 -3.2411885 3.1710246 -18.843096 11.59943 8.217976 8.566735 -1.1220562 -9.301754 2.7518759 3.8991117 -5.2241554 4.53877 15.414315 5.4487715 13.876631 -9.697664 -9.211579 -4.351413 5.3979774 -3.903549 -8.480769 1.7653437 12.910998 -1.0052179 3.4258382 0.59651494 7.5861516 -0.47023368 -13.806259 -0.461479 0.83731943 -2.5267005 8.3425455 -5.5485606 7.452164 14.595434 -12.900172 -1.8531166 -10.041272 -6.970483 20.000256 -0.26805335 3.3418465 -1.824275 14.30075 12.669105 20.620724 -4.9852486 -26.709703 2.5014596 13.855747 -23.216154 29.938572 10.38317 0.0796642 18.057175 9.248467 2.702053 -18.396866 14.007369 28.686604 4.5818787 10.517233 -2.512004 21.513607 18.240614 -1.01268 -2.4805365 1.6986296 11.053832 22.288025 -15.360248 -3.8476236 24.993872 -24.669 3.5112476 17.823538 1.5103939 -28.202782 -2.5417142 -4.500937 3.5380042 17.893898 17.414238 16.831442 -12.661713 -4.7220297 2.1122131 -23.222624 -7.4701347 8.591292 -14.717843 26.77021 8.84822 -7.5504637 -0.7041357 8.35816 3.867027 15.717639 -8.854077 1.086451 -5.977633 14.660218 2.6158726 9.039203 0.7619475 -1.5733378 1.3389283 -2.9559417 -12.042331 11.930284 -4.012563 -2.6142588 -0.3248078 -0.122686625 -6.6449428 21.416847 8.679355 -0.5203432 -1.1999223 -9.450488 -1.029719 -4.5153537 -8.660314 -4.585685 -3.7318287 -2.487333 -12.460088 10.912863 15.235602 5.9999876 7.5731616 0.1479101 -7.919936 15.805153 12.805808 1.1663055 7.0438285 1.1807401 11.593678 -3.3486245 10.607088 3.1892726 12.671495 8.400148 -4.051883 -1.6157944 -21.40983 -9.887504 2.379683 -12.767345 -13.041508 0.84256876 -10.542383 5.744744 -9.442181 -2.0602744 13.160333 1.0660114 -5.8850446 -0.2844619 0.6220499 13.3065195 -4.8607583 0.590469 -3.0427947 5.5093265 -10.573974 -6.4660387 -5.625465 10.772625 -0.48922038 5.739292 -3.1271274 1.294161 -2.5193129 5.9638987 8.720033 9.965948 -0.24329607 0.98101914 10.422791 0.4857133 -19.128181 -5.7685 -9.698468 -3.681205 -5.3846064 -4.106833 3.556982 4.6871395 -3.6652224 -0.49295208 5.205547 0.47940388 1.683731 -0.9898845 10.30885 13.489065 -2.790644 22.121315 1.0023367 7.0593233 -10.072104 -0.9209986 4.7969575 7.12033 -11.977592 -8.869246 0.75259626 9.037328 -13.973683 2.8831713 -8.456098 2.4188871 -7.6092343 8.855019 1.3822092 11.009195 -8.318836 5.582069 -12.74723 -7.109483 9.572798 0.78773606 5.5616827	Adenosine thiamine triphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of adenosine thiamine triphosphate. It is a conjugate base of an adenosine thiamine triphosphate.
86289164	5.070197 8.54161 2.422691 -8.339642 -1.6291528 -6.393609 -7.26582 2.6325965 -13.024246 9.020334 15.56152 -8.6020775 5.2153907 0.17321305 0.90912044 -5.4292417 4.13588 8.648755 -13.318626 1.7168477 -2.516702 -1.8346697 0.8934357 -13.414569 -5.8851013 9.02954 2.2973776 14.043643 -6.2361307 -7.418001 -0.15732896 -8.566826 -4.328464 5.787958 16.037874 9.093841 -2.0174413 14.598231 -0.97876084 9.306142 1.4381278 -14.075485 -2.101809 -1.6902206 -11.506149 3.2892723 -1.345067 2.5011003 -3.8958066 5.941339 11.682356 7.4072995 10.089093 8.607077 4.3635135 -8.440397 -1.1153426 -0.029082954 0.6212435 -4.953981 0.0015591234 -13.037961 -1.8611306 16.018047 6.1226697 1.1003369 1.6458803 -0.7762577 6.203152 -12.429127 4.67668 -3.5964375 -4.9570427 2.874861 -2.0929542 3.8284292 -2.5888698 9.935123 4.605321 2.3640404 -5.7183733 -0.050747156 3.0271032 13.335915 3.2176244 -0.30823338 -1.2281585 0.6367318 13.397904 -10.825097 3.1658802 6.428137 10.552501 -4.0088096 -2.9427748 -1.6373845 -0.6441242 1.2468829 3.4765995 7.277506 6.331109 2.5254583 -7.005372 -1.0031607 -12.186709 8.29816 0.44250005 1.2365949 6.846462 10.439807 -6.2628803 4.1389804 -14.247458 -5.8110476 -0.48203346 2.4608088 -8.139377 8.675404 8.940679 12.259275 19.249676 0.9730737 1.7582679 0.7449493 11.17665 -24.208876 11.230757 17.248709 -4.4383154 12.826289 13.971303 -11.891673 -5.34769 3.2190552 9.966561 -5.2236423 6.61061 0.43459374 15.663059 3.649914 -5.0084143 0.6282612 3.967873 6.5363855 12.221056 -19.896187 -5.407484 13.921627 -10.097554 -1.1254913 -0.12972128 -2.357944 -12.4551115 2.5808156 -4.847527 2.934287 1.4007573 11.7697315 18.766596 -3.0513864 -13.998343 7.467276 -3.0446813 -7.7101054 12.940588 1.5975862 2.4234498 14.221474 -4.614092 8.563556 1.0000876 9.345413 -1.3039914 4.469984 -0.27105016 2.1243236 15.628265 3.7239544 -10.530321 -9.300149 1.3625853 4.17661 -5.29602 0.18432418 9.97013 3.1156583 -5.2549834 -1.2731733 6.3761806 10.918282 2.754778 15.0836315 -0.56198055 -1.5686141 1.613584 6.919011 6.5778456 6.906926 8.2233 3.2970796 -2.8998709 1.792142 3.563626 0.9263738 4.427293 -9.00907 1.4245389 -5.323215 2.9647155 -3.002517 -6.29248 2.5771463 10.144346 -13.235554 4.903793 -5.3087115 -1.1648895 -8.982369 8.302636 -5.596417 -5.1875267 12.003461 -8.461868 4.9206505 -23.068253 6.150664 -9.631361 -2.90731 -7.948256 8.024045 5.0386868 2.1193254 -3.1425145 -7.24781 3.6447985 0.7906645 14.721051 -3.3087587 -9.284281 -5.2883644 -2.628385 -3.0644476 2.7767174 -3.5108232 0.41305023 6.5063586 -1.1368549 0.4323555 -5.6688943 15.928559 11.609402 1.4322075 -2.1758368 2.873772 5.2798347 -6.755458 12.285699 -5.042903 -12.347678 -8.528078 5.9207892 -6.6929774 -4.2739134 -5.893627 3.7758331 2.117553 7.028282 -7.2704325 11.841028 -3.434361 -8.296589 -3.2217536 1.2318076 4.2359185 -3.3379366 16.987984 -1.2352934 0.99729097 10.465168 -7.2382216 -9.35634 6.379349 -5.2823687 0.77095914 10.317315 10.46106 2.4303555 -5.482812 8.773865 9.939481 8.026603 3.2219806 6.479775 -0.68879294 5.7931733 -2.8919795 4.8015366 0.9648503 2.532761 3.2067375	(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid.
176155	-4.218638 7.991194 -5.251696 -2.4734948 4.856879 -7.3015604 -11.124952 4.9117155 -6.0546126 3.8916957 5.337672 -9.648714 2.488878 14.0132065 3.9832115 -3.1820884 1.4342709 1.8407335 -12.177916 6.2299013 -8.121015 -0.46209896 0.14137256 -8.789133 -0.08756901 -0.5607922 -3.0672584 6.9683223 -4.029807 -4.2568455 -1.8822165 0.97420865 5.491398 6.070201 -0.31593096 5.619191 3.765849 2.4454489 1.1721365 -1.6469158 -0.4438896 3.1859815 2.2161734 -3.9749522 -4.65096 -5.073459 11.14064 -5.736627 -1.0625503 2.4578307 7.7408037 1.2385211 5.5751915 4.609041 -4.28976 -1.1366848 -3.2336333 -8.030547 -7.375499 -0.73311067 -1.8711889 -0.059073307 -0.80331033 1.5231415 -1.7277021 3.3636062 -3.063973 1.0843738 -2.9362311 4.7707705 0.42887798 3.1420224 -1.9561709 -0.40576768 -3.601612 -0.43052357 -5.266467 7.821088 9.949875 8.335514 5.5152035 -4.238499 4.3649063 -0.37367836 -3.7178273 -1.0692664 2.9030352 -1.6561822 9.550697 -3.8479118 -6.485433 -11.795928 -0.42071176 -0.8215905 0.82358336 1.4793357 -0.124583244 -0.9523741 -7.848632 2.0845869 -4.6370792 -5.3472557 -6.1764493 -3.9391665 5.903879 2.5909605 1.5014166 -3.7966962 1.1198952 3.9126837 -5.963183 -4.5877323 -5.590764 -6.943017 7.9797373 -5.687707 5.938343 1.7101743 2.3518882 7.9216113 3.3597062 -3.395395 -9.513632 -2.8107007 10.919888 -6.0735664 9.194875 6.473242 1.0025601 2.311349 7.9090486 0.31559786 -9.0069895 0.7212807 9.876682 4.071124 -2.9098659 -7.560839 1.4178689 6.5324197 -1.712954 0.7595473 1.9885601 7.257351 12.089628 -7.2360125 -2.5393476 1.8089991 -10.85021 2.569332 12.064323 -7.6518497 -16.400951 1.9970434 -4.3497486 -2.8391707 4.0367465 0.7469616 0.67724824 -11.159826 2.1252034 -0.19315322 -6.1938314 -2.96909 7.9731917 -4.86267 12.354011 3.0643547 -0.7587886 -3.4473748 -1.8230207 -4.574034 10.545459 -2.9708266 7.027773 -6.3133307 5.36143 -3.3397393 -4.544554 1.5803806 10.240061 -0.17767406 -4.573125 -5.0849276 8.6962185 -0.6799053 -10.994824 3.6195605 -0.58340037 -0.7780479 15.927322 -2.4115338 -2.2970922 -4.7776923 -7.390513 -3.7519803 2.1063592 -1.1129924 -1.1249175 -2.5036457 3.7575269 -13.408887 1.7509595 1.9397559 0.4099543 5.93636 -2.031702 -2.7022943 12.634185 4.324229 -2.711278 14.0945425 5.8741736 6.6423063 9.110445 4.956675 -2.9781394 5.4013467 -4.1702027 -5.518164 3.1582353 -17.21363 -10.324466 -5.8718452 -10.67112 1.1007456 10.802741 -7.4899645 4.7890754 -5.2315583 -0.4402733 14.165025 4.2187943 -6.0526505 -2.816275 2.56331 -2.729803 1.6552258 4.0864205 0.007749431 1.210511 -9.791187 -6.4623938 1.4132752 -1.5650158 -4.4540405 9.558535 0.45304036 -6.2638607 3.3006225 2.1639087 7.180213 7.391869 -0.08666161 -6.423617 1.2459673 6.989634 -7.4843755 0.06299051 -9.84997 -2.326395 -2.7032301 -9.903037 7.76941 -10.789524 -1.3782543 -3.012227 0.62560505 1.2431872 7.0930324 3.4508271 0.053956836 2.487771 11.360524 15.249712 -7.182512 6.240997 7.3966517 0.9531864 -1.8510051 -9.082988 -10.998228 -5.678679 10.71833 4.318302 -3.5026598 5.093869 -2.0736454 5.3802676 -1.8422042 2.88426 3.0275118 8.424752 -4.4367356 3.2119403 -4.2446704 2.0638945 3.7454076 0.6992237 4.449703	SB 203580 is a member of the class of imidazoles carrying 4-methylsulfinylphenyl, 4-pyridyl and 4-fluorophenyl substituents at positions 2, 4 and 5 respectively. An inhibitor of mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a Hsp90 inhibitor, a neuroprotective agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, a member of monofluorobenzenes, a member of pyridines and a sulfoxide.
10690	-1.509546 6.154122 0.9788879 -3.1458402 -3.5321236 -7.759377 -2.6849122 1.3698694 -1.1719517 0.5434333 3.7621877 -5.918371 -2.158306 2.057186 -0.36878753 0.64126325 -0.8564898 -1.4792185 -9.435017 3.8548071 -5.3484993 -5.4289317 -1.5021638 -4.511149 -2.5380893 2.3989422 1.7260907 2.630378 -1.6189795 -5.586888 0.9957075 -3.5804515 -1.059412 3.8746605 4.035447 4.1322384 -1.8505427 3.7098672 -2.542488 3.353371 -3.7288105 -0.27956295 -1.6199288 -1.5741082 -2.872849 1.5641048 -0.05433117 3.2087748 -2.2662728 5.296071 3.9210203 1.6306815 1.2115988 1.6652526 3.277484 0.8142439 2.0889964 3.5068974 -1.0335091 -2.0336401 -0.12469159 -5.1130505 4.310087 4.6746764 -1.971872 0.18412097 3.7759492 0.6348819 -2.1428697 0.882519 1.7444549 4.644876 -2.9017076 0.38077894 -3.1340666 -0.81926614 -3.2210891 1.3392977 0.7653451 3.0302005 -3.3847704 -3.3799853 0.23283425 2.1226668 2.25211 -4.663148 2.35037 3.4671507 5.6697574 0.6368016 -0.50611264 -3.7179742 -0.42403477 1.8034083 1.9503633 4.104096 0.120585665 1.0815977 -3.1239898 0.5085867 3.5510437 0.08540704 -3.828948 -4.2752285 0.92146766 -3.2665064 -4.2393847 5.30516 -0.5310916 0.018122483 -1.316982 -3.8989654 -2.7125833 -1.0020914 2.4861765 -1.9201429 -2.6460176 3.0004709 2.369724 3.3156078 1.4243894 2.6279273 -5.478348 -0.4357654 0.9175477 -1.7152785 4.047689 6.662818 -3.1694436 0.5970745 2.5051644 3.2030778 -4.1771626 2.2959948 5.8101883 -1.4390328 -1.6420467 -0.78845316 8.423934 -0.20263 -2.9974766 -0.5536887 0.18450558 3.4785273 6.787882 -6.6460285 -1.2261478 2.5301936 -0.93079925 1.0979128 0.9496949 -0.22317825 -6.622213 1.8067764 2.1021886 1.8519067 4.7841315 3.590162 4.677011 -1.4993522 -3.8586166 0.13703904 -1.0626209 -2.82991 1.2818323 -0.042271316 7.655491 -0.5960968 -0.9202809 2.4792116 -0.23686786 4.8086457 2.3432555 -1.9841315 -2.9901853 1.2448597 7.8757334 6.6162333 -3.3595629 -5.965687 -1.5741911 -2.0341334 -6.0185776 2.4094465 2.264713 0.25172046 0.0089863315 -0.43375468 3.5952468 2.3814225 3.0057025 4.1930127 1.5416209 -1.5938684 1.2517164 2.1684985 2.3267717 1.6111364 -0.33091816 -1.8726178 -0.6804302 2.317068 2.43744 1.7883904 3.0771542 -0.71273077 -0.89702106 0.008841202 2.6031358 0.7967165 4.637029 -0.88256264 -0.55295455 1.7030742 -0.17092451 2.4922895 -3.0856874 0.3506095 4.3309126 -2.2939813 -1.4717784 1.0406654 0.078646034 3.5221925 -5.059122 -0.6968249 -2.6592166 3.2861996 -3.4240842 3.7296605 0.87696576 2.580449 -1.6503532 0.5031417 2.618344 -3.7309504 1.3159919 0.29475248 -4.0527186 -2.6467564 -0.7040604 -0.43837345 1.2512273 -0.92940116 5.718914 0.43497822 -2.638371 -1.3517848 -1.7309954 1.8692372 4.2799244 2.2963498 -0.67393047 4.2080927 0.088676035 -1.6013948 2.0961018 -2.108343 -0.8998137 2.856977 1.6330879 -3.0987484 -0.16535096 -0.9281144 -0.19480616 1.2468126 3.2764037 -0.048944376 4.145572 -3.984467 2.1590316 -0.75971115 -3.607094 0.38709256 6.3566546 5.5164013 -1.4899508 -3.411694 0.18871212 0.34836537 -1.159934 0.73508215 1.3087533 1.6848967 6.935704 -1.2816114 -2.0533226 1.1765896 4.5861096 2.2840047 3.3033087 -1.8536892 6.0956535 -6.418742 -1.7035449 -5.77369 -2.961163 0.26512462 3.9703226 2.3588781	D-gluconic acid is a gluconic acid having D-configuration. It has a role as a chelator and a Penicillium metabolite. It is a conjugate acid of a D-gluconate. It is an enantiomer of a L-gluconic acid.
3536595	2.1486635 0.7428965 -2.7987363 -1.6150362 -4.4040203 1.9005122 -1.8284847 2.4211338 -0.34853423 1.5732875 5.0632796 -4.504805 3.011199 10.3337345 2.5825348 -1.1288074 8.706082 0.080014974 -7.737833 1.4576595 -3.8953238 -2.8818989 0.6737543 -5.3158393 -2.2592595 -0.9752686 1.0256525 8.133276 -3.7416573 -1.6466792 0.23468505 1.2604632 5.1618185 6.737401 2.243772 4.8994694 2.3889394 0.4404965 -0.50040764 -0.17256618 0.37243718 -0.4680149 0.53693426 -7.299986 -0.063764125 0.6082547 7.2586627 -3.3133616 1.3175985 4.1588316 2.9897962 -2.1363385 3.7761555 3.704157 0.7639649 3.8305268 -1.3833827 -3.4172451 -2.9013119 -0.7393458 1.4366014 -2.4357884 0.63439345 4.112392 -1.3119869 -1.1800493 0.71841645 4.714907 -0.0068481527 0.5576371 0.9315611 2.0271173 -4.593942 -1.8274425 0.24999335 -1.2750592 -3.5598102 4.2567253 8.518273 4.333975 0.49614987 -1.6008209 1.8057833 3.5365627 0.48120224 -1.7282512 1.6944798 -1.3195009 6.7177534 -3.4355474 -2.3020864 -2.329686 1.3333669 0.68664604 -0.087283775 5.842098 1.8545079 2.67773 -1.4402997 1.7917777 0.74139047 -6.701446 -3.847046 -0.98535985 2.8498037 0.0919976 -0.7649543 -0.5472918 1.7374622 2.8504229 -4.130278 -1.22528 -3.8761737 -3.698795 1.134995 -2.9787836 1.3778212 -1.7411838 1.5025052 5.942431 1.8074156 -0.04497148 -3.3313575 -3.69024 3.6106596 -6.94841 6.750174 1.0185915 -0.55217427 6.23344 3.798322 -1.4650112 -7.9374723 0.80387825 6.203534 1.4903345 0.63655055 1.1069098 5.333992 6.7626677 -5.54935 -3.1586726 -0.9051576 4.888077 5.4527154 -6.566427 -3.201868 3.5596595 -5.491988 1.5289576 1.4012196 -2.4424565 -12.134093 2.342819 -2.2613993 -1.7520564 3.1161196 2.9062998 0.8521665 -5.15268 -0.551988 1.5957917 -5.9787154 -3.0123935 1.7286059 -1.9073195 5.421306 6.339161 -0.96852404 -2.506675 -0.80132747 2.2222583 3.2802722 -1.8299226 1.4752682 -2.6870103 3.510815 4.424987 -1.6467941 2.837368 4.9702196 -1.940126 -2.48552 -1.6869643 3.354147 -3.1929994 -4.2698383 3.3793159 0.69536793 1.0804719 4.657637 2.8448694 0.45529297 -2.4427638 -0.9629401 0.54014915 -1.4427747 -5.466651 0.33293876 -0.4037385 1.1653473 -4.1202717 2.8863554 1.7340822 -3.8134663 2.3546984 -1.0143322 -3.245046 3.3923988 2.053023 0.25995162 6.437021 1.1877671 2.093699 4.0377965 0.6337148 0.69813806 3.672968 0.1766597 0.8232275 3.2825193 -6.215512 -4.572434 -1.1487806 -6.5197334 -2.9037852 5.2457986 -4.378972 2.4077153 -3.8660686 1.6553867 6.8004565 2.039625 -2.6087916 -0.12824093 0.2501407 -0.6864041 1.4596071 3.1048145 -1.3621856 2.5580046 -3.8103175 -2.0450149 -0.7112878 -1.6219289 0.3622344 4.023786 1.9107832 -3.012954 1.864708 1.0449252 6.1356144 5.379779 1.0694857 -4.355842 -0.2955249 2.8445134 -4.8400946 1.909707 -3.8535366 -1.3918836 -0.17581387 -5.236864 1.7434982 -7.1093416 0.9103689 0.96958506 0.14121144 2.300637 3.9553137 2.4726572 -1.4612701 1.3419462 5.544852 5.259266 -7.0679283 0.8900423 5.906559 -0.026405305 -1.7744807 -8.324307 -4.2552953 -7.88871 3.9453845 4.549688 -4.2156286 -1.4400514 0.14565904 5.8195477 0.881562 2.589308 0.5919515 7.1605825 -4.099625 -0.23603864 -5.3201704 1.003646 3.3600123 -0.63537633 -0.38552698	Oxymetazoline(1+) is a carboxamidinium ion resulting from the protonation of the carboxamidine group of oxymetazoline. It is the major species at pH 7.3. It is a conjugate acid of an oxymetazoline.
11815	-0.042941153 3.8064494 -2.2125604 -0.43083423 -1.4499264 -2.9731038 -2.857323 1.2792683 -1.2115698 0.99143046 1.7003248 -2.0987885 0.9740496 4.106507 0.38205567 -1.3841586 2.383976 1.9413943 -3.513335 1.5698806 -1.7930918 -1.4375172 -0.7379799 -2.325474 0.29619834 -0.58510095 -0.60144746 3.6660154 -1.0617161 -2.2850075 -1.5939521 0.3337371 1.6222501 1.4788837 0.7287339 2.6725566 0.6049655 0.2204319 -0.6595382 -0.0022685751 -0.14387523 0.9479984 2.074104 -2.93311 -1.0763385 -2.1949513 3.409572 -2.3604753 -0.393194 -0.031306595 3.5420702 0.10320958 1.2993028 2.4435668 -2.5568566 0.6048691 -2.0371575 -3.5201104 -2.1581388 0.6967959 -0.6392642 1.19678 -2.0469244 0.4430595 -1.2702681 1.5552999 0.030795336 2.2127998 -1.9099364 2.4839773 0.88295066 1.5056378 0.079429805 -0.4770428 0.77012086 -1.8436401 -2.4419005 3.6604695 4.084671 4.4599724 0.9123404 -2.731111 1.3802552 0.91220117 -1.0268741 -0.7730312 0.87266505 -2.7519724 3.8678517 -2.7465272 -0.5180366 -2.9554005 -0.9985976 0.2128672 -0.76122636 1.363269 -0.16928607 -0.4372075 -2.5115724 0.051836446 -2.163694 -3.7063909 -3.3534603 -1.4432943 2.9141097 0.81113946 -0.6270926 -2.5271404 0.5662458 0.5663463 -1.6026866 -2.2754114 -1.6731004 -1.6722122 3.665903 -1.8542088 1.6793764 -0.65063655 1.633199 2.908814 0.8308752 -0.64435107 -3.0285366 -1.1874882 4.870683 -3.3949056 2.8994756 2.195314 0.17902365 1.5172055 2.9733577 0.113424875 -4.117129 0.068141475 5.531565 2.3624816 -0.023290634 -1.630711 -0.18470368 4.785852 -1.2674038 -0.47812045 -0.664596 3.4879565 3.7984116 -2.092513 -2.11205 0.014681321 -2.5725267 -0.17189342 4.936344 -2.9262545 -7.2369876 0.9056883 -0.8448645 -1.2696612 1.7967051 -0.76463026 -1.0444626 -4.1953907 0.19340023 1.2428073 -2.9958081 -1.1899047 2.108707 -1.1912441 4.512858 1.5159942 -1.5849705 -3.092014 -1.2988352 -0.5885233 3.2022753 -1.2001133 1.3485618 -2.390454 1.8400526 0.36235482 -1.8909062 2.0002096 3.6656508 -0.48586595 -4.186056 -1.3609169 1.0898607 -0.43343985 -3.879072 2.2530584 -0.8993485 -0.66064465 2.5986333 -0.5237295 1.2917085 -0.98877716 -3.5782561 -1.0703181 2.930717 -0.72134924 -0.8773698 -0.2706883 0.6071347 -5.8179874 1.0328789 1.7702117 1.0377864 2.197276 0.521497 -2.3393345 3.2815964 0.50521237 0.4650094 4.7610006 1.4069778 0.9026674 3.1778507 0.1095491 -0.42177144 0.58839625 -0.92969155 -1.0897782 1.0981781 -4.6768603 -2.0915277 -1.0253586 -3.2060218 -0.48783374 4.3295364 -1.993694 0.63999414 -2.9169984 1.1669248 3.6655006 2.9106681 -1.3600388 -1.1713505 -0.4973144 -1.4600756 -0.432602 1.5862628 -1.8381349 -0.8525443 -4.888213 -4.446836 0.39416707 -0.49254853 -2.8490572 2.6469977 0.43436223 -1.9160142 0.17846091 2.3024535 3.225629 1.3254882 -1.1469998 -1.9031926 -0.26621312 3.1977077 -2.5453088 0.79084986 -3.0282893 -1.2020966 -2.196103 -3.8024044 2.335489 -3.9421163 -0.88663155 -0.17720687 0.5766895 0.18520662 1.8662715 1.6061633 -0.30072013 0.73984116 5.7125177 4.0477223 -1.363715 2.1802778 2.4739013 -0.3574443 -1.5814228 -5.7628894 -4.6477995 -3.1216834 3.6395931 1.4097707 -2.58733 0.96294296 -0.17286229 4.1047215 0.45560476 -0.019459233 0.76300025 4.1384535 -0.73360556 0.7238041 -2.9757576 2.0742388 -0.34490567 0.5430658 3.3750584	1,3-indandione is a member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a member of indanones, a beta-diketone and an aromatic ketone.
14228	2.3876595 3.0387793 1.299515 -4.0622354 1.2561641 -1.9224448 -2.6024723 3.3737407 -3.8694854 2.476658 3.9455175 -5.126918 1.2563494 -2.2330606 -1.6197591 -3.145327 0.11705475 3.067491 -5.6884303 -0.8185034 -3.1213112 -2.1103537 1.1843262 -7.364887 -1.3969393 3.180486 0.0040589757 5.0760837 -4.1344595 -4.1118174 0.6268734 -3.5068445 -1.1410611 3.8181703 4.038182 3.03184 -2.7233293 8.660334 -0.95105445 4.6980853 -1.8219007 -4.3516955 0.014690928 -2.371539 -6.0159483 -0.4202131 -1.316111 2.1661704 0.25758672 4.3445287 4.5792413 1.9101481 3.1880968 3.6035511 2.2256174 -3.9265773 1.6847472 -2.034396 -0.122188345 -1.6562018 -1.5501345 -6.743109 0.87085193 8.071114 3.848078 0.97576046 -0.3463178 -1.903228 2.7554667 -0.106663585 -0.38802016 -1.4065384 -3.8038392 3.3813326 -1.4110563 0.2469383 -1.2837312 4.222177 0.5366693 0.57958364 -3.9865944 -1.0577736 -0.019320741 4.4419355 1.352279 -0.17078282 1.870468 2.2131217 8.153659 -3.963633 1.8809936 4.451021 2.895414 -0.17411011 0.59353584 -0.43789402 2.0661407 -0.64410895 4.5735817 3.92002 3.0080974 2.3982313 -2.7390432 -0.24101686 -6.2929916 3.5671203 1.6643053 -0.32059425 1.0332603 6.507422 -2.9644191 2.8731854 -5.3827786 -1.0825095 0.4307311 0.32351303 -0.41320705 2.8949633 3.614064 5.1236467 6.8272314 1.7752869 -3.7332444 -1.0555016 2.0457122 -9.146388 5.007987 5.9697585 1.8721004 4.760657 7.619438 -4.232162 -3.2681322 3.987422 4.6438274 0.015278108 2.5970402 2.6849084 8.545214 1.1420745 -4.419213 1.0641665 -1.3368783 2.560133 6.6994276 -9.559263 -3.1071622 6.4217763 -4.7486224 1.9753761 1.5857089 0.6676729 -4.3271255 1.7278816 -3.4803421 2.112557 4.2830873 6.6535916 9.578081 -1.164656 -7.5167828 1.0129592 -4.243162 -4.719381 4.987106 0.061532944 4.451323 6.172367 -4.3100944 4.870646 4.0354857 6.767824 -1.0146893 1.5419068 -1.7974449 -0.3545596 8.720011 4.194702 -7.5161667 -8.238812 0.9615504 0.9744799 -3.296831 1.138921 4.7058883 2.5803335 -1.5818998 1.1492605 2.4578424 5.1636305 1.0119407 8.286467 -1.22992 0.32420754 -0.02638787 -0.30988735 1.3740879 4.667918 2.8993936 1.5844482 -4.4979243 -1.0390134 1.7655313 3.2817838 0.2976194 -3.8460484 0.3990689 0.8277093 -0.425296 1.9943523 -3.692723 -1.2056744 3.7737706 -6.080919 0.7434911 0.2619057 -4.3933487 -1.9756019 5.062745 -1.2893897 -2.209129 4.086266 -4.279904 3.4995446 -11.390578 1.6655202 -2.9239516 0.3790422 -4.0077176 3.0979137 0.8217697 1.2718982 -3.233417 -4.133958 0.6722355 1.7232176 7.654322 -0.0385965 -3.0898933 0.39478207 -0.052037496 -0.90216964 2.848906 -1.1355003 1.8310182 1.1221174 2.6473126 -0.9736415 -2.5795052 3.933186 3.659224 -0.6229831 -0.85608786 0.17833687 1.2045243 -1.9801669 3.7555952 -4.0361514 -3.8585572 -3.2599356 1.8290846 -3.4967122 -1.3206044 -3.798697 4.607568 0.30687702 -0.46822023 -4.0460978 4.325141 -1.6830823 -2.7130272 -3.1793563 2.316899 1.8386813 0.82627004 6.041414 -2.8286076 -2.8820195 4.690168 -1.9362035 -3.4812949 -0.6649002 -2.039725 -1.216754 5.5176997 2.8378043 2.0834348 -2.196247 3.9492052 3.3756776 5.829667 2.3175132 4.787212 -0.5461644 3.10432 -5.37143 2.8791447 -0.29738206 2.1910474 3.776441	Hexyl octanoate is an octanoate ester obtained by the formal condensation of octanoic acid with hexan-1-ol. It has a role as a plant metabolite. It derives from a hexan-1-ol.
86289422	-3.7881744 6.321487 0.73063046 -2.7711234 0.2451541 -16.276842 -5.184838 2.8635535 4.9736686 2.5068734 7.276598 -11.164693 -4.0591025 14.516747 8.690181 -1.865334 6.3911448 -3.1435971 -21.456083 9.08039 -6.76635 -11.437544 -3.3780875 -7.702545 -2.568167 1.1199816 -1.3618591 8.880727 -2.1967678 -5.181415 -0.16539145 -0.76422864 6.2091455 6.754566 7.598726 5.1150036 -2.461976 6.044232 2.531378 -1.492392 -6.0869927 1.72118 -2.4710512 -6.6691594 2.4733472 -0.9885242 8.403086 -1.3749381 1.7211833 14.738152 8.867249 -1.2367523 6.399035 4.7100224 4.481463 1.92772 -8.121459 -0.919955 -4.1137342 -0.9353063 -2.256156 -5.5650253 -2.8956273 1.2031851 -2.4350736 -0.35249612 3.2932224 4.2228174 -3.1937587 1.0863686 4.994592 0.17903289 -3.3477347 2.1970153 -2.8835173 -6.7910094 -12.842437 15.323199 8.074521 8.148688 -1.4923813 -8.583547 -1.082257 0.6351789 3.3389697 -1.1875274 3.4607296 -0.481822 12.4715395 -6.316357 -2.0264983 -7.823312 -1.5623302 -0.9055793 2.1985059 -1.3191109 5.112528 1.711439 -4.935413 0.0970166 2.7759736 -7.7876844 -12.494369 -2.6139262 9.311727 2.7089336 -0.2870525 -2.0671208 4.0641227 0.0833928 -7.417491 0.9454839 -0.024776585 -1.9430135 14.406177 -7.438259 -1.6422452 -0.5571208 7.8143444 10.492837 9.491975 0.80826503 -10.859241 -4.739726 10.18027 -13.954676 10.094128 9.370893 -9.58012 4.143713 1.8027542 2.686363 -12.218975 5.1618285 19.791815 9.165558 0.760603 -7.013898 9.821969 13.223239 -7.0914855 -2.1222425 -0.55410457 6.5595994 19.630804 -9.417296 -5.3840675 6.9200387 -10.643469 1.2381221 13.799831 -2.2615702 -18.142014 3.5122468 -4.1763115 5.3935924 13.405485 4.36757 6.3326945 -9.3496895 -8.12249 1.2045939 -5.3904824 -3.1043122 13.298721 -4.1690702 21.40861 6.2972193 -4.979948 -3.7882771 3.1218865 5.9871054 9.948947 -5.082649 1.045464 -0.619146 10.04707 5.3960752 -4.1067657 3.4220157 -0.85978144 -1.9212959 -13.449993 -3.8102336 2.945125 -3.620928 -4.1874504 0.98693335 0.7265801 0.06932804 7.7297645 0.8335383 1.7892332 4.382919 -7.7187223 1.9306908 4.5319643 -1.8326054 -1.7028677 -1.9551516 1.940406 -8.916225 4.300153 7.868217 0.8961351 -0.17961402 -3.1630847 -2.3583114 4.5871105 4.88102 -1.1750778 6.352793 -2.5528998 -1.0147414 2.5636187 3.6274886 -1.7001836 5.736079 1.3720517 -6.548412 0.84112424 -9.878137 -5.9148364 1.3817184 -6.894724 -5.025928 5.0172606 -3.5509598 4.770462 -5.5482826 3.2610598 10.073195 5.6594796 -1.2651778 -6.028353 -1.6536403 2.1931849 1.0637746 -4.141286 -4.5212216 -0.79832476 -9.113702 -6.912072 -0.048056915 6.073587 -1.4868128 5.1021776 -2.9156895 -3.8514833 1.1147119 3.0065763 7.6376595 2.0638893 3.0135446 -0.84286404 2.8331003 2.780657 -11.214725 -1.51959 -6.0376716 -2.5740001 -7.552617 -3.7438304 5.588371 -7.452795 -1.9469856 1.9305235 2.1098855 3.9542537 4.5093045 4.3678246 -1.8396229 -0.12968215 11.8583555 16.485107 5.0359654 4.9808 2.146516 5.419593 1.5275601 -7.8962383 -9.2371235 -3.8609526 6.6032557 10.526885 -8.55691 0.5290154 -2.5485442 12.467377 4.3266745 1.4772832 -0.5471174 13.606483 -3.4896603 5.8163114 -9.249792 1.6538146 -3.5086164 5.3597784 5.7683067	Cyanidin 3-O-beta-D-galactoside(1-) is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-beta-D-galactoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a food component and a plant metabolite. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside betaine.
38081	-2.3503077 6.602607 -4.1344595 -2.3718302 2.0111368 -4.288402 -8.445325 2.726599 -2.7435658 3.2772808 5.7091794 -4.390291 -0.58600914 8.285265 1.4490812 -0.31480688 5.9075184 -1.7476757 -9.96973 5.8968496 -8.854375 -2.106667 1.7994379 -6.5375137 -2.6522713 -1.4644574 1.209208 5.315534 0.24180968 -3.8798718 -2.095492 1.5402611 4.5753717 6.345935 -0.53613925 6.3808885 7.8566403 2.5995588 -0.52262676 0.1952496 -3.8503542 1.6163237 1.2319369 -4.1049438 -5.1537952 -2.9928434 7.50078 -3.986498 -0.33677322 2.5210896 6.485457 3.2282667 5.176131 2.242844 -1.2596207 0.84407824 0.10103935 -5.5564637 -4.676459 -1.7794154 3.65709 0.014780581 0.99461323 0.5591193 -2.5001764 2.6588774 1.081814 2.3407965 0.2868693 2.3003335 -0.75367165 3.7425528 -2.6720562 0.06534305 -3.73085 -1.025249 -2.4575982 3.537041 8.824809 4.0485764 4.969058 -3.1330588 1.6364726 0.8440631 0.43085653 -3.1962695 0.5799946 -1.2106715 7.383449 -0.86950177 -6.250856 -8.757014 1.7831484 1.6891875 0.58162045 1.8858196 3.1720781 -0.86928755 -6.6142693 2.2219052 -0.7158231 -3.5488873 -2.138784 -2.4871101 0.3377363 2.5935779 -0.27809808 -0.3932641 1.5405478 2.8714714 -5.107388 -2.300266 -2.667623 -3.9518173 1.3074822 -5.3889766 -0.32761258 3.5255463 1.0253959 4.9698315 4.649691 -4.3420672 -6.4497666 -3.3759995 5.603837 -5.562584 9.300935 5.037104 -0.4602825 3.5380943 6.1439133 -1.0070481 -10.304141 5.113616 7.147844 4.541415 -2.4526114 -6.6470466 2.8095565 5.9089923 -0.7876305 0.07796618 0.9010606 7.1276894 9.315706 -11.01885 -4.0945406 4.489324 -7.642671 2.5329604 5.8955317 -7.182183 -8.903258 4.7615204 -1.2735178 -3.500821 4.970122 2.3366873 1.3980829 -6.54418 -0.31959537 -1.6714332 -4.973052 -0.99719167 1.4803815 -4.026573 10.531987 2.0911555 -3.7194405 -4.2100058 -2.063119 -2.8190894 9.782123 -1.4428402 7.012985 -5.9954386 6.34364 0.5109147 -3.915104 1.7770493 10.096877 -0.03371629 -2.718294 -1.6752999 6.539322 1.0594627 -8.321212 2.390666 0.86293584 1.3389198 11.783004 -0.24190384 -0.6351688 -6.1696863 -3.5847168 -2.8967483 1.4643188 -2.6543214 -1.5553726 1.0031517 1.3081229 -5.135201 1.3457035 3.797625 -2.36226 3.3906906 -0.96235347 -3.889628 8.306338 4.356367 -2.8774793 8.349452 2.5266643 5.1267667 7.4215336 2.9635916 -3.73464 3.9943726 -4.1560073 -3.1141994 3.6966443 -7.882149 -9.081661 -4.597143 -6.9361925 -0.37321287 5.740925 -1.7027149 3.7535896 -3.2399085 2.0378625 13.451038 2.0186727 -4.0790014 -0.8968044 3.032638 -2.577837 2.3716755 2.3687217 -0.84155554 0.94035846 -3.2906625 -3.636595 4.230993 -0.31689468 -2.169058 6.5285378 2.3759863 -7.1100807 1.3129803 2.981636 7.5169854 8.497141 -2.2889822 -8.337596 0.7428845 5.1520467 -6.6356626 1.5312178 -5.7234015 -2.6485417 -0.7731807 -4.939537 3.1241782 -7.2062917 -2.1309197 0.46162885 1.0812532 1.1541009 3.3712485 3.9987545 0.0316837 5.9132094 7.1505594 13.278553 -6.834292 3.271638 4.1118083 -0.4401064 -1.3229581 -8.872768 -3.8511794 -6.195706 6.507545 4.3023458 -2.5936248 1.0399432 -4.7443066 1.6522328 -0.8038595 5.2450404 2.3862162 6.3678107 -3.9259682 2.5954714 -7.2561193 1.3533872 6.5476527 1.2621777 3.800118	Flunixin is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a 2-methyl-3-(trifluoromethyl)phenylamino group. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine (usually as the meglumine salt) for treatment of horses, cattle and pigs. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a non-narcotic analgesic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a pyridinemonocarboxylic acid, an aminopyridine and an organofluorine compound. It derives from a nicotinic acid. It is a conjugate acid of a flunixin(1-).
10825777	-0.3069739 4.601707 -3.8833652 -1.6258754 -0.7190693 -4.7948003 -2.812958 1.0408796 -1.8025415 0.24108496 3.1859467 -6.6969867 1.1822044 5.605916 0.68920934 -0.12065858 1.847331 2.1088839 -6.4162 3.7425199 -3.4771354 -3.5662022 -0.8485096 -3.9502356 -1.0160089 1.0394529 -0.89091414 2.138966 -2.6039705 -3.7877674 -0.43988186 -0.9653516 3.7217727 4.855031 1.411196 2.7770226 -1.1634068 1.261558 -0.3042312 1.4116805 -1.5101129 0.2616601 0.043151647 -2.7954924 -2.1942792 -0.13051282 3.4327826 -0.8193793 -0.7346153 1.6071167 3.1795478 0.24219382 0.6650759 2.9942093 -0.8226304 1.0927302 -1.3389887 -1.7433767 -1.3768837 -1.7866093 -1.9342295 -2.15435 0.6414236 4.2375493 -2.9702234 0.84508395 1.6778904 3.580497 -2.059159 1.4515513 1.9118546 3.2719126 -2.9268296 -2.8458676 -1.7054243 -3.599192 -3.911134 4.531595 5.360369 6.441551 0.38134181 -4.0852036 0.26629686 3.7935588 1.4638418 -0.43310916 1.0673106 1.0233831 6.408362 -2.81264 -2.1011279 -2.5045054 -1.7755157 1.5208384 -1.7797012 3.3815665 0.7333215 -0.5989342 -4.735943 0.79167944 1.9024103 -4.636181 -5.088461 -2.445124 3.4946592 -0.96953434 0.44508955 -1.8055619 -0.85483485 2.1379585 -1.8311079 -3.1007986 -4.300063 -1.2602686 3.73618 -1.7831324 2.7917476 -0.5090487 1.8661937 5.284987 2.3678346 -2.0426643 -6.620926 -1.1377099 5.8341746 -4.998571 6.8612986 4.6521525 0.109623514 1.9393504 4.1091614 -0.52994144 -6.108909 0.9666908 8.502445 1.5210676 0.055465803 -1.5975527 4.74037 3.382107 -2.520706 -0.26454204 1.0372261 3.7782028 7.801951 -4.24274 -3.0640213 3.733538 -4.2950344 1.6159197 4.374243 -1.7980518 -9.136143 0.6493107 -2.012065 -0.30253756 6.410088 2.2304606 1.0407075 -5.057369 -1.3135166 1.0015334 -5.0547924 -2.3747432 2.9121592 -4.575183 8.976146 3.0251465 -0.43294927 -3.0362055 -2.8203602 1.5195144 5.0985837 -1.9536339 1.036108 -2.2111647 5.916626 3.1658363 -3.9609363 0.2064318 3.508366 -2.5138438 -6.013486 -3.3757143 5.153497 -1.4681618 -3.6440887 2.9430938 1.6301047 0.4882533 7.9740386 2.6675704 2.5600147 -2.865931 -4.420761 0.7882782 2.3227816 -0.38257697 -0.8482 -2.6579332 -0.70371795 -5.6337676 1.882608 1.5542662 0.1549234 0.64838266 1.4660931 -2.9096067 3.2495608 1.6879183 1.9269835 4.8300333 2.294567 1.4365106 5.207991 1.3424816 -2.3191116 1.3205214 0.086884424 -1.2228521 2.492279 -5.2323484 -3.6214705 -1.5859543 -7.4267697 -2.088582 1.8641348 -3.2725496 -1.9446684 -2.1298406 1.6406727 6.1397743 0.5619509 -2.8696938 -0.4411128 1.1215909 -0.083146825 0.61135596 1.6229839 -1.1170729 1.7835919 -5.383762 -2.8660252 0.89141583 -0.29035205 -3.3444881 1.7471445 0.45363924 -1.6925178 1.7283344 5.1270127 5.616941 -0.48549402 1.6902573 -3.775021 1.3865379 4.615487 -4.5682693 1.4774851 -4.313491 -0.31397885 -4.958181 -4.8788996 1.7317469 -4.2358985 -0.6638009 2.409796 1.3170307 3.339087 1.6288195 0.064626455 -0.27247858 0.6728182 7.1788807 5.8742723 -2.7253425 1.815961 3.0273767 -2.1642666 -3.0947437 -6.5027475 -4.639008 -2.9989293 4.002004 5.660112 -3.8916137 1.4556109 1.6046811 4.1443195 -0.5759257 3.4235067 -1.4324912 5.130464 -2.034535 0.7212153 -4.5039353 1.8840845 -0.355858 2.2138796 2.2350478	7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one is a member of the class of benzothiazines that is 3,4-dihydro-2H-1,4-benzothiazin-3-one bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It has a role as a human metabolite. It is a benzothiazine, a lactam, a member of phenols and a non-proteinogenic alpha-amino acid.
104881	7.4196825 4.289917 -1.5742899 -2.5303526 -3.7936244 -5.2015734 -4.740159 -0.6539568 2.1882646 8.43741 6.771999 -5.012574 -1.88909 7.9307714 1.1594114 1.3481065 10.99962 -2.760023 -7.742863 5.9360547 -5.390009 -7.52434 -8.681733 -0.86459565 -9.050874 1.6892781 1.9323598 14.712396 -0.26333025 -5.3485794 1.3512764 3.5861974 -1.5414088 5.5130033 10.644958 -1.3220141 -1.3841681 4.4865584 -3.4728634 0.21552616 -5.8991265 3.2636254 10.954899 0.5104045 -0.38639745 -2.0503922 2.9722311 -2.1128967 -2.6827166 5.4232354 5.308497 -5.059184 4.6922774 -1.769965 3.219592 6.8059673 0.20150909 6.9336033 -1.7665647 0.35889554 6.8873115 -5.8904247 -2.7301922 10.600931 -5.0295506 -2.1714358 2.0281742 3.899896 3.2793875 -3.5747404 -5.2895412 2.6761322 -5.165075 0.12617846 4.7819777 -6.3127117 -3.1154466 7.876311 3.9120245 3.0399034 -4.329242 -2.349429 -1.5474635 8.043431 2.825418 -7.932987 5.224288 -4.7815146 10.889893 -4.775936 5.2951655 -1.4640847 -3.9692678 4.061494 -3.2918186 4.309076 -1.1528329 -0.40076226 -3.5038753 -2.6803873 1.586022 -8.9722805 -8.819413 0.85851693 6.760008 4.4949493 -8.887229 -8.25704 -6.5845633 8.687712 -8.121953 3.4871361 7.0651207 0.42825532 7.4118276 -7.2853107 -0.35516763 0.18543854 5.5308228 7.17377 2.0080001 3.3335304 -3.1260893 -3.014783 6.786342 -9.611047 9.5331545 3.4483252 -4.802738 8.011297 2.6651425 2.434049 -10.13519 3.391697 7.3085165 2.0204692 6.8352675 3.9787264 8.131694 7.4214516 -5.6047773 0.47354662 0.9798433 4.730596 -0.2831792 -4.111117 -5.983241 6.5058846 -4.6420856 0.75894004 -4.153491 -0.24191926 -4.530302 1.7539072 5.933971 -2.5352564 5.8632174 4.108465 6.565157 -3.5205867 -8.630156 1.2286823 -7.249012 -3.5818782 -12.43221 -3.08789 8.744422 2.2646427 -5.3685784 -2.981347 -1.5773098 3.0338683 1.8110487 1.7198188 -3.2241697 -2.5197875 -0.10353607 9.714842 -1.5954572 3.397321 -3.180555 6.3966866 -6.940895 0.7782103 5.02233 -0.26596195 -0.9296211 -2.180394 2.325707 2.6785727 7.950613 6.527359 5.5157747 -6.9906063 2.4716702 3.302213 6.2320933 0.19272605 2.5310795 4.1270304 4.203166 1.9849172 5.438697 6.677937 5.1097126 5.782245 2.8272145 0.559465 1.2028531 6.8485208 0.12038608 -1.9374986 -5.423182 -5.603412 2.6100006 3.7214003 1.3688035 -5.7094183 -2.037579 1.141848 5.4417396 -4.8648486 -3.7273924 0.29014263 2.3692472 -6.488034 -3.9733446 0.65846014 -0.9243754 6.732452 -1.7785366 -2.366237 4.133241 0.021202654 1.7211543 4.9474406 3.1278355 1.0421135 -0.7476995 -7.7845764 -5.4415646 -1.4453022 -3.465937 2.1283743 -6.347773 -1.4360719 -0.8741286 5.8229604 -2.3455477 -5.1643014 2.7129095 0.43646535 -2.047309 3.2465725 -0.053269945 8.626543 5.0553966 -4.593008 0.95082486 1.9910874 -6.5206614 1.7433053 -4.737218 -0.8996535 -6.163023 -3.94953 0.80446184 -2.6483305 5.8432565 -0.7691569 -3.2390435 -1.426216 -3.5162218 5.3545017 7.5037856 -1.8826863 -2.833138 -3.8581903 -2.6866274 -6.7187576 -8.501394 -3.7491655 1.813721 -0.1253203 -1.3392471 -8.591936 -11.625391 -2.225503 9.659847 3.6825356 1.9920031 -3.0058327 11.524865 0.72986805 -3.5528529 -10.915615 1.6076369 -3.1555798 1.7933042 5.3151984	3-hydroxypregnan-20-one is a C21-steroid that is pregnane substituted by an oxo group at position 20 and a hydroxy group at position 3. It is a 20-oxo steroid, a 3-hydroxy steroid and a C21-steroid. It derives from a hydride of a pregnane.
24597	0.9257046 1.0368919 0.47859657 -0.13571861 -2.2612484 -0.92812014 0.04702829 1.0765791 -0.37197998 1.9086335 2.8486714 -1.2419076 0.71082115 0.029914558 0.48427144 -2.2610466 -0.17440164 -0.45049635 -1.5843934 0.7198014 -2.2152615 -1.0328152 -2.3452709 0.08557996 -1.6487117 0.3835171 -0.9217868 0.104431905 -0.6771165 -1.7007029 -1.533276 -1.2464644 0.6158438 1.2856296 1.0842319 0.47860646 -0.014631139 0.020261869 1.1415776 1.8720351 -1.5066258 -1.7516644 0.1839886 -0.18070957 0.34057412 1.677439 1.8188422 -1.751912 -3.257172 -2.2029295 3.1452537 -0.85060346 1.4888939 2.0461943 1.4861934 1.7366093 -0.062223397 -0.30512965 -1.0951407 0.2911892 2.0541613 -0.633844 -0.91318136 -0.4882741 -0.42326468 0.77974164 1.415381 0.9012987 -0.43919218 -0.39966634 1.041207 -0.82325816 -2.0821004 -1.065627 -0.797608 -1.3514768 -0.14205764 -0.6396251 1.6880175 1.1149626 -0.37126324 -1.7085309 -0.9481306 0.8300904 -0.4359463 -1.0144119 -0.09030661 1.8276107 0.6397868 0.956768 -0.4686212 -0.012495808 -0.6363131 -0.26524776 -1.8190029 1.1725994 2.3098965 -0.85692483 -0.5629983 0.11236107 1.6141789 -0.9085268 -1.3441665 0.1877849 -0.71295756 -0.5506198 0.5127113 0.3010285 0.7235277 1.2669017 -1.3411843 0.57360166 0.3422061 0.02843085 0.8478426 1.90492 -0.6735161 -2.6733687 0.93815196 0.39714575 1.6772162 -1.7261478 -1.7772596 -0.66301084 -0.38775006 -0.7314192 1.4761715 0.40617055 0.6774627 0.5525384 0.16969548 -0.5489715 -1.0427493 -0.14571595 1.0517282 0.3808861 2.6176124 -0.50062454 1.7896388 -0.045448333 0.5097193 0.31358516 0.7116354 0.9226804 1.486733 -0.7080429 -1.1216205 2.337537 1.2050152 -1.1008008 0.022387624 -0.35322928 -1.6156048 -1.1261915 0.6302755 0.39593524 1.1095734 -0.14700167 -0.26105893 1.0068858 0.2510937 0.77856886 -1.3661032 0.6530565 1.017033 -2.3206007 2.0469694 1.1771033 -1.6254184 0.37565833 0.78348243 -0.07527509 0.4146401 -0.2606528 1.0955213 -0.40253484 1.5369568 0.9325057 1.4639939 -0.073433325 -0.27265 0.5571298 -0.9184156 -1.275735 -0.95608383 -0.21340376 -2.2373807 1.5304887 1.66306 -0.12012549 2.1985412 2.0038397 0.5047606 0.7226304 -1.1728802 0.7648268 1.9302882 -1.0851995 0.5482558 -0.33829662 -1.5425735 -1.0892959 1.6986625 2.9221869 -0.7125617 -0.30021188 0.76283085 -0.31478232 1.4590733 1.0720162 -1.1789739 1.696073 0.9996077 0.6290006 1.8045483 -1.4070033 -0.9447643 0.17313734 0.5817944 1.5111172 1.5320373 -2.1810884 -0.88964444 1.413365 -1.6145183 -1.632821 1.2834668 -1.6809692 0.61763525 -0.7748292 0.22782579 1.959581 0.87679124 0.8169432 1.3558555 -0.1013633 -0.0884242 -0.2769868 0.64820254 -0.25412828 1.3712246 -1.4331644 -2.0346916 0.4322914 -0.12817433 -0.76290095 1.9045315 1.2971191 -1.6110578 -0.08696456 0.8720801 0.7387984 1.5792209 1.4300966 -0.097152844 0.19917864 -0.07090654 -0.75865203 0.9594409 -0.9346901 1.2734934 0.07743117 -0.30058548 0.38313308 -0.2505894 -0.9924074 0.24518251 0.83302635 2.165482 0.45481893 0.8797888 1.2190613 1.6827794 2.2488885 1.378239 -0.6508086 2.4115987 1.0516866 -0.8682085 -0.10362132 0.097730815 -1.2738695 -2.455152 -0.055492774 3.0348492 -1.3589118 -0.9820335 0.45337132 0.25543585 1.4290986 3.7556427 -0.41140792 1.0248682 -1.6177514 0.90356475 -0.7116362 -0.8554667 1.6407644 2.1792133 -1.1601871	Potassium chromate is a potassium salt consisting of potassium and chromate ions in a 2:1 ratio. It has a role as a carcinogenic agent and an oxidising agent. It contains a chromate(2-).
135567475	3.462432 13.847081 5.269025 -17.60583 6.7919354 -20.292114 -8.635574 13.739424 -8.283618 8.3872 13.044592 -22.380129 -0.9431261 -0.8752661 -0.83620495 -9.748375 -2.570942 7.4347973 -31.14815 3.9782767 -17.20901 -15.171641 -3.774551 -32.935513 -8.470512 18.315645 2.5155404 20.800362 -13.526621 -15.720482 3.9439766 -11.554764 0.2013466 16.503061 19.199797 14.737258 -12.338229 33.833286 -6.0094266 15.665823 -11.000663 -17.591484 -0.26268515 -5.719896 -21.960135 -3.3420818 -3.0257719 8.627777 -1.7675579 24.836746 19.49961 7.0253134 17.154171 12.088707 16.104074 -15.019093 2.840204 -0.66353995 -1.5700932 -6.6982822 -4.336196 -26.457848 4.0478997 28.615938 10.645281 1.4482889 -0.76192594 -1.7321348 3.670286 -5.247526 -1.1570821 -1.2076967 -12.675376 15.240868 -6.287302 -1.6622474 -9.391768 17.530157 3.518964 6.9315677 -17.715322 -8.389128 1.6914779 14.24501 6.6204343 -3.063732 13.324097 8.170825 31.676529 -14.365529 3.775663 9.913726 10.948945 -1.5561993 3.5518584 -2.7553504 5.998668 1.542878 7.070599 16.578724 14.214304 8.918837 -17.055967 -2.957713 -10.982398 11.581928 3.0754483 4.100927 8.310881 21.041145 -13.656303 12.071164 -16.621714 -6.04071 12.313054 -8.568635 -3.5789216 10.484823 16.921068 24.554392 27.274082 11.154126 -23.63439 -3.2436686 13.112046 -39.41049 21.772717 27.584518 -1.3422973 15.564682 26.09728 -10.809269 -14.405208 16.13449 23.750933 -2.922145 9.739101 3.286405 34.344967 3.2486722 -18.905725 2.479757 2.5943236 13.052914 36.077866 -37.39285 -13.522994 29.366816 -24.583134 5.150473 15.074036 -1.2665744 -20.749445 8.867197 -12.69908 10.760379 20.652052 26.61398 38.204006 -5.83215 -27.416985 3.7136235 -17.331072 -17.71337 21.171953 2.6176698 28.403044 21.893757 -13.35657 15.223633 11.565088 22.707458 2.3417842 -1.3850064 -6.4426813 -3.6277366 36.06482 17.137314 -31.299442 -31.07221 1.0289718 4.203444 -16.131603 3.7190228 17.558037 8.73997 -4.1383967 -1.2709813 12.713236 19.47082 10.889862 26.843727 -7.0188303 -0.4873876 -1.9363515 4.842326 0.8087102 15.417313 11.93679 2.7901273 -14.121023 -6.1389904 9.708189 13.72247 6.4999304 -17.21998 -0.557148 0.5576227 2.3101113 5.536439 -7.029309 -1.7934705 8.816585 -19.359175 -2.0652847 4.6204786 -18.54038 -0.9102007 20.02486 -13.105205 -7.162508 6.9748316 -13.133158 12.273989 -41.879852 0.84301335 -11.1889925 0.6983953 -12.962912 17.527557 -0.055342153 9.094865 -10.749404 -10.191732 0.40596685 0.13571331 26.793478 2.5525424 -14.162497 1.228802 -2.5362983 -9.832839 7.2318153 -6.701934 13.001362 7.189559 7.109211 -9.841379 -10.689957 16.217146 13.02474 1.9252083 -2.5837426 7.3692985 3.5900183 -3.7328074 13.411262 -23.399118 -17.683014 -9.254166 0.9487124 -15.130457 -2.6403985 -8.357489 10.310396 -3.3938525 3.1082354 -11.3155365 20.01689 -6.341749 -9.905618 -8.145566 0.94162166 6.617747 13.536764 26.57444 -8.478798 -9.876181 19.113573 -4.9029045 -12.287458 -7.4188375 -6.9716425 -1.2136443 25.977812 3.7082138 1.8515787 -1.4336853 20.852457 13.220808 19.734524 3.8565333 23.80218 -3.243977 9.887344 -23.697926 10.611218 -1.4633815 12.279861 14.405809	1-O-[4-O-(4-methylbenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(4-methylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
5169	-3.5175447 7.4957447 -4.5644364 -3.6228063 4.261877 -8.359962 -10.680055 5.0839834 -5.1512012 3.0732045 5.07258 -8.492126 2.3966446 12.776129 4.443304 -2.5270371 1.4656365 2.0165915 -11.136005 5.9410686 -6.6301208 -2.0297217 0.39377052 -8.362408 0.6440121 -1.7611024 -2.0598733 6.9186563 -3.1809 -3.3946388 -1.113893 0.5598157 5.2023287 4.5496097 -0.84630644 5.8132353 4.9006968 1.3697076 0.24597315 -2.2655697 -1.1246481 4.0790024 3.7104719 -4.840438 -3.086689 -4.5299516 11.0375 -5.4104943 -0.27339175 3.2454243 7.7121735 1.2618284 4.439226 3.924066 -5.4027715 -0.8702819 -4.0818653 -8.089624 -6.574792 0.14972375 -2.3449585 -0.29215968 -1.3034569 1.0117191 -1.1023445 2.3711724 -2.5327196 0.5881916 -3.0116637 4.9625874 0.44507894 2.9397054 -0.6436889 -0.03583719 -3.32944 -0.5941064 -5.1572323 9.215555 9.009277 8.018261 4.9615226 -4.513526 4.0588145 -1.9789547 -3.6158981 -1.4626808 2.9097712 -2.632969 10.044581 -4.44008 -5.41988 -12.248448 -0.059616543 -1.0951937 1.7527474 1.711687 -1.5381334 -0.18339457 -8.824709 1.307863 -4.772255 -5.9832006 -7.040057 -5.147565 6.826481 2.6350522 0.059229814 -4.075041 0.44367266 2.214367 -5.115299 -5.763892 -4.5597224 -5.963802 9.852419 -6.7425437 5.8522873 2.0019636 1.8496218 7.8992786 2.4011946 -2.6925302 -9.086398 -1.9595962 10.94074 -5.6479793 7.313849 7.336497 0.62383753 1.2459649 7.0344276 1.7838526 -9.872384 -0.098380394 10.605497 4.8867416 -3.1896656 -7.142097 1.8416764 6.6870213 -0.8155775 0.5357634 0.18372576 6.4196563 11.455495 -8.357325 -2.0789952 1.1764942 -9.815876 3.0483747 12.804889 -6.644385 -16.526154 2.1936715 -4.1072836 -1.7477808 5.129605 0.55760545 -0.28742203 -11.726868 1.3640809 -1.1188445 -5.1397033 -3.049117 7.132879 -5.0344853 13.350379 2.357788 -1.114915 -3.8537922 -1.9452453 -4.5987096 10.653776 -2.8472931 5.778283 -5.8137364 4.0804915 -3.0776916 -4.8236227 2.4455786 10.05567 -1.4617369 -5.943655 -3.675057 7.9131303 -1.1574188 -9.228043 3.5212374 -2.4675078 -0.2446509 13.852792 -3.3282604 -2.351059 -3.7490988 -7.4329286 -3.5909796 3.6250024 -1.9318107 -2.0777452 -2.0571325 4.7638574 -13.462173 1.6342044 2.1231303 0.8301119 5.4850225 -1.1284252 -1.950554 11.948273 4.108724 -1.3933012 12.3619175 4.9790754 5.6478553 8.378572 3.8681767 -2.7689726 4.449952 -4.2644463 -5.104028 3.4483588 -16.850391 -9.958837 -5.72271 -9.487306 1.6337336 10.123895 -5.9487653 4.5141234 -5.798821 0.28763187 12.502621 4.330822 -4.670456 -3.9195154 1.7737324 -3.3414989 2.1229262 3.6537604 -0.595441 0.72313404 -9.008862 -7.1036983 2.1904304 -0.116408795 -4.678241 8.008167 0.6959405 -5.6890492 2.740459 2.722427 6.473534 6.429964 -0.86193085 -5.763136 0.47667915 5.849189 -6.671542 0.03671387 -9.025954 -2.711265 -2.681859 -9.4817 8.168128 -11.501929 -1.7172822 -3.953798 0.18570219 0.62903434 6.614819 3.8034751 -0.07587795 1.1549131 10.968284 15.149548 -6.334815 6.045582 6.4371543 0.098228484 -0.85807204 -7.791058 -10.306336 -4.275446 10.513984 3.3052695 -4.183038 4.7939353 -2.0911055 5.3457537 -1.508243 1.4112251 3.0527277 8.534732 -3.667681 2.8574357 -4.8065953 2.568524 1.5314541 0.96794695 4.8634996	SB-202190 is a member of the class of imidazoles that is 1H-imidazole in which the hydrogens at positions 2, 4, and 5 are replaced by 4-hydroxyphenyl, pyridin-4-yl, and 4-fluorophenyl groups, respectively. It is a widely used inhibitor of mitogen-activated protein kinase (MAPK) alpha and beta. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an apoptosis inducer. It is a member of imidazoles, a member of phenols, a member of pyridines and an organofluorine compound.
376	-0.833739 1.9642471 -0.6567991 -1.9966692 -1.0999779 -3.8875804 0.26940113 1.4347022 -1.0169197 1.4327548 0.5450088 -2.9666264 -0.69299215 -1.0664485 -0.073768616 -1.1178586 0.7302911 -0.65565217 -4.620419 1.7821876 -2.0055678 -3.8104663 0.05037819 -3.442304 -1.0345974 -0.4518799 1.6227543 3.4055638 -1.3810848 -2.9934955 -0.20984276 -2.0465379 -0.86748624 2.430245 1.4112134 2.7979655 -0.7575629 3.4386404 -0.036924347 2.9353795 -1.4521129 1.45446 -0.33059385 -0.46108478 -3.5056818 0.28466612 0.0023471564 1.1614788 -0.12609729 3.5592358 2.3270922 1.4990325 1.4372544 1.8115128 1.6049787 -0.24158376 1.0826695 0.48410884 0.21255335 -1.8896656 0.9956076 -3.2788904 2.5988634 2.7025013 -2.070444 0.85253894 2.4957337 -0.039523482 0.85611963 0.90110177 1.6064225 2.24199 -3.078746 1.1954168 -1.4679501 -0.5105189 -1.9982774 1.055416 1.1909015 1.8594437 -3.2719355 -1.8132124 -0.6489224 2.0590136 2.3765059 -3.0021122 0.21789971 1.2864116 2.8214314 0.03596189 -0.83938825 0.93185514 0.058597952 2.0819447 -0.4006353 1.0609623 0.30262935 -0.91036105 -0.755427 -0.91496855 1.6627359 -0.58877945 -2.3779237 -2.9331093 -1.0825745 -0.3824346 -2.6423903 0.8222161 -0.43114263 1.9262837 -1.674762 -0.85815996 -3.523505 -0.164824 0.40152147 -0.94227153 0.38060206 2.863174 0.5628612 2.163787 0.74069566 0.7537754 -1.3758924 -1.196953 -0.032270327 -1.8961556 3.5869899 3.937602 -1.7029042 1.0940043 3.1099086 0.43933332 -3.5112493 2.1934543 2.44952 -1.2251159 -1.1092564 0.807398 6.842014 0.90044045 -2.3280013 -1.0566281 -1.7120466 2.678586 4.2674136 -5.4792805 -0.5622957 2.0263102 -1.6750396 0.9529042 0.2749636 -0.7810748 -4.28269 1.2213538 0.29964575 0.7327327 3.6209712 2.9390473 3.9416795 -1.1233248 -4.486557 0.6223366 -0.40398422 -2.7603152 0.43155843 -2.0306447 4.5485654 1.8701655 -2.1920934 1.4491873 0.3483613 3.1706696 2.112302 1.145851 -0.86890674 0.2425908 4.8991117 3.7358532 -2.3392162 -3.757973 1.1951842 -1.343857 -3.6503637 0.9301731 1.8481104 1.1742936 -3.34367 1.3617916 1.9066503 2.0555067 3.2887468 4.002357 0.96179456 -0.40618992 -0.36977375 0.65326905 2.7179954 1.2697392 1.0143617 -0.3091111 -2.6664577 -0.6493666 0.81394136 2.3623242 -0.0343508 -1.0200868 1.2313468 0.045609653 1.9064653 1.867533 1.230202 0.36349404 0.67896545 -1.0860742 1.108543 -0.27550733 -2.2378814 -1.4474553 2.3663967 -0.58329725 -0.6294915 3.673044 -1.4543203 2.749556 -4.662019 0.95022094 -1.346205 3.223298 -2.0885348 1.7826247 1.2239604 1.5711939 -1.9176016 -1.9667029 1.5421761 0.35227373 2.158556 -0.298651 -2.6603622 -1.583744 0.62006 1.1784025 0.37797034 -0.94172156 2.4048843 -0.9901211 -0.8356608 0.037742656 -2.5111368 0.013639644 3.3762064 1.3619955 -1.1374278 1.0420262 -1.3156828 -0.7895042 3.0415561 -1.3035353 -0.2518596 -0.056697488 0.7885999 -3.6286588 0.5939145 -1.1511551 0.20303988 1.7345836 1.1126411 -0.6083096 2.1243188 -1.854437 -0.6445284 -0.09886987 0.91028064 2.3563514 2.3409476 1.2904426 -1.8928963 -1.8228728 -0.29634976 -0.9466238 -3.5468426 1.5295656 1.04865 0.050267786 2.171192 -0.7536365 0.8369552 0.09624383 2.0818906 -0.79082537 3.56741 -0.66460836 2.5700202 -2.5984204 -0.7065017 -4.997631 0.21727216 0.036813132 2.4357488 2.3155437	3-hydroxy-5-oxohexanoic acid is a 5-oxo monocarboxylic acid and a 3-hydroxy monocarboxylic acid. It derives from a hexanoic acid. It is a conjugate acid of a 3-hydroxy-5-oxohexanoate.
440322	2.492641 24.02255 -0.80518997 2.5699174 6.220951 -30.083822 2.4639812 17.189098 20.631329 2.2505534 8.2364235 -16.753548 -6.3429327 25.939632 4.402722 -5.699636 7.754942 -0.81159014 -40.447582 18.64667 -18.139664 -18.580791 -21.501867 -7.6889424 -18.222187 0.5249111 -2.4106407 13.868719 -2.5229275 -12.210193 0.019208848 1.5595193 9.780619 12.28182 25.988405 5.399023 4.132777 12.092975 0.63543713 -7.3672204 -8.4154415 6.654811 -8.043857 -10.760587 -15.792804 2.5795624 7.536167 4.02693 2.550044 7.4692483 20.880556 -7.2449007 9.454937 12.388575 17.913195 -9.933213 -3.1570039 -6.1503925 -15.432597 -8.224413 1.3365386 -4.1699905 9.874031 11.8091345 -10.658077 3.3384879 2.8270102 8.984037 5.9323864 -2.4684057 4.560804 6.6352434 -20.41269 5.7326336 -0.29047805 -1.3358934 -21.169449 17.492819 6.8523893 9.399929 -6.426106 -14.5904 2.4876225 7.048007 -4.3607674 -0.6507556 19.389988 7.8734846 12.997745 -13.915721 -6.372548 -4.018962 7.735212 0.90453196 -9.437099 1.5633225 14.139043 -3.318469 4.1523824 -1.6692041 7.6768208 5.2970605 -22.7567 -2.1025708 10.714908 -3.6974525 8.721269 -0.028482378 3.6277463 18.535498 -14.662579 -4.946202 -3.8951912 -3.565885 22.38157 -5.347916 -1.3639057 -2.7389307 18.599958 12.585843 18.47564 0.21231297 -36.151276 -4.020796 13.888887 -22.950975 33.10674 13.111579 -4.013658 21.046865 9.422289 4.614522 -24.089684 20.29813 40.200882 3.6983042 18.170456 0.26230824 25.238846 26.326199 1.8243465 -8.084941 4.752551 16.757307 32.110123 -9.878893 -6.041482 30.885323 -22.99567 1.8379124 20.21269 6.0531626 -39.57393 -0.7323221 -4.018398 6.1183796 29.098377 18.082539 19.12575 -14.048863 -13.121527 2.4588623 -32.25403 -5.235747 8.217111 -17.801996 40.925156 10.049081 -14.142197 -7.156124 7.2007003 7.708026 18.36771 -12.960194 1.0998571 -5.9172387 21.547955 7.37574 9.809982 9.945817 -7.5153327 -0.8278645 -6.6924148 -4.437727 14.409069 -9.878053 1.8952894 -5.7394834 1.7438829 -12.131979 19.467781 10.217568 5.192609 -4.0696187 -7.7155533 11.482605 3.7811546 -9.629632 -9.7795315 -1.5963883 -5.2573957 -12.763144 14.077732 18.975307 10.219571 10.021118 0.7336116 -9.360624 11.713324 14.505187 10.092881 5.0046973 -4.962237 9.973264 -0.08499718 11.560734 1.4998593 9.264346 7.78095 -5.1742177 -7.4660177 -21.572323 -7.8162603 3.8710444 -11.937087 -17.38196 -7.525256 -7.692249 6.387402 -8.983115 -1.8536763 10.289778 0.6608403 2.1184962 -7.506641 -3.5130105 18.269823 -2.8783696 -4.7447157 -7.1123233 3.5806787 -12.193135 -9.218263 -4.934238 14.420499 -3.1735067 3.7802453 -8.220993 -0.6210719 -2.9356225 13.702171 8.683566 4.0998764 4.741372 1.6451555 14.121451 -1.6606714 -25.281372 -8.169812 -0.22610828 -6.903424 -8.469294 -7.135539 3.742279 -0.5489746 -4.696056 6.701981 1.8671628 4.5755253 -2.7408693 4.854644 8.297616 7.455927 -7.80582 23.702824 12.617601 3.3865457 -14.460011 1.4709045 3.1752472 3.8207824 -13.407819 -10.211806 1.1519499 11.540357 -17.335878 -5.4507885 -9.189678 12.372868 -4.1007404 3.1371632 -8.625169 20.987576 -10.183891 3.761003 -12.263287 -8.986038 1.9193583 5.3659167 8.27757	P(1),P(4)-bis(5'-xanthosyl) tetraphosphate is a purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions. It has a role as a mouse metabolite. It is a purine ribonucleoside 5'-tetraphosphate and a xanthosine 5'-phosphate.
135567474	2.6206663 14.042333 5.3488703 -17.212353 7.635183 -20.908989 -9.99514 12.766029 -8.567504 7.2818522 13.2725725 -21.677832 -1.6404955 -2.0107086 -1.3588884 -8.740056 -2.9933202 7.896282 -32.311054 4.4980993 -18.004728 -15.184691 -3.5800693 -33.177277 -8.585021 18.422108 1.7292978 20.596481 -12.6040125 -15.454121 3.0917544 -12.284427 1.2332376 16.641611 19.163769 15.106371 -11.897022 33.58534 -5.452702 15.334496 -11.804327 -18.755808 -0.3787465 -5.6214147 -22.2663 -3.7377317 -3.035397 7.579505 -2.5352027 24.346037 19.50194 8.054678 18.133266 11.967468 16.380865 -14.033001 2.1508284 -0.37185383 -2.2334993 -6.6221437 -4.4885044 -25.749687 4.3850403 29.235376 10.891329 1.6881891 -0.21894524 -1.5719543 3.459724 -4.804101 -1.0657024 -0.12509918 -11.840135 15.361839 -6.351504 -1.6008782 -8.349014 17.606163 3.6117191 7.2290554 -17.667923 -8.950751 1.2799096 13.821596 6.5898438 -3.3199866 13.011914 9.083253 32.2547 -13.679564 4.381963 9.058249 11.025087 -0.9707594 3.381334 -2.6125643 4.410615 1.4579064 6.4185705 16.519909 15.1601305 9.994901 -17.53214 -3.6937904 -11.116945 11.766724 3.0545003 4.9883275 8.013815 21.63687 -13.509343 10.621069 -16.616133 -6.1648736 12.267548 -8.540887 -3.828108 10.985611 16.667622 24.13406 27.442818 9.6453705 -24.178652 -3.2586412 12.991212 -38.738285 21.479733 27.791212 -1.2915585 15.2563505 25.851118 -11.796504 -14.807611 17.30272 24.489826 -2.440223 9.721294 2.970914 34.155552 2.2684126 -17.982058 2.6770914 3.7682474 12.794043 35.742714 -37.83997 -14.105019 29.953476 -24.488987 4.6511455 15.478742 -1.0362318 -19.503284 8.482759 -12.133208 11.192517 21.652596 25.771503 37.235878 -5.1705427 -26.999653 3.427705 -17.76411 -17.468197 20.814291 1.8219056 30.03284 21.623123 -13.591436 15.228077 10.8320675 22.359035 2.9823315 -2.4035077 -5.4992824 -4.133352 36.06012 15.37722 -31.916834 -31.202452 0.9895231 4.221009 -16.291567 3.4072554 18.540104 9.152019 -4.5481234 -1.2931318 12.495796 18.919893 12.270499 26.92978 -6.8347106 -0.6361743 -2.2417939 5.210383 1.7455889 14.877651 11.576992 2.136817 -13.380188 -6.84197 10.530832 13.456648 7.418086 -17.385256 -1.1189423 0.7619336 2.005444 4.70394 -7.9737344 -1.4989638 9.446729 -19.667799 -1.0532546 4.509855 -19.162836 -1.9309738 19.310984 -12.504313 -6.188656 6.258276 -12.703508 12.059517 -41.276577 1.1262975 -11.762011 -0.7437846 -12.5962925 17.686907 0.0039153546 8.492586 -10.134136 -9.263668 0.13099992 0.1731822 27.49449 2.6893446 -14.95529 2.1611114 -2.5662045 -10.682146 7.583625 -5.7011175 12.550325 7.3322906 7.6912427 -9.754269 -11.052565 16.016554 13.575258 1.6559136 -2.5677135 7.0760994 3.1015975 -4.325171 13.868789 -23.128212 -17.420109 -9.124743 0.73693746 -14.526171 -2.3845866 -8.124145 10.174477 -4.450983 2.9811878 -11.097687 20.467535 -6.5154905 -9.7023535 -8.70618 1.0273877 7.108526 14.424164 26.664005 -8.71835 -9.641441 17.910557 -4.935402 -12.718637 -7.8851423 -6.9183974 -1.3446906 25.26807 5.013337 2.1215405 -2.180441 20.281914 12.588697 19.608374 4.6798334 22.971468 -3.708594 11.246624 -22.151964 10.733047 -1.0257317 12.437653 13.989645	1-O-[4-O-(4-chlorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(4-chlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
14145	-2.6075613 3.6780822 -3.7057962 0.78202873 -0.8770361 -2.5684423 -2.779099 0.6853106 -6.378601 3.9691417 6.4085503 -1.9324841 0.77326715 2.674096 4.1664195 -1.9676802 1.929913 -1.8448892 -9.585042 5.8137093 -7.8344054 -1.3994173 0.7161386 -3.941098 -2.5221999 0.99498546 -2.126222 4.558747 1.95471 -6.872211 -3.6557035 0.53310406 1.0751084 7.5552754 2.478456 3.187441 2.1243677 3.3484051 1.4528404 -1.1065164 -3.311723 -1.1260607 3.3723464 -2.233489 -4.031702 -0.68171316 6.656648 -6.665885 -2.3018637 0.43284357 5.489843 0.32681537 5.664686 1.2072967 0.9604659 4.3986626 -2.2181315 -4.0146904 -5.0957885 -1.2281018 0.27387038 1.329602 1.893135 5.00424 -4.6406317 3.9431827 0.71833146 -0.7862056 -0.70328635 1.0498497 -1.1642121 3.7824397 -2.3913772 0.7654706 -2.245824 -0.934896 -0.44923264 3.5232365 5.8817477 4.1605883 2.5678082 -0.8319285 1.2268302 1.1141133 0.73685783 -2.7316592 1.631083 0.109728515 5.606311 0.82819533 -0.77019155 -5.1744795 -0.96409345 1.46285 -1.4197845 2.6188583 1.0505983 -1.8352001 -1.9293848 0.773096 -0.5309017 -1.653677 -1.0046792 0.043426096 0.36833942 1.3500078 -0.17200051 -0.92012763 0.063421145 3.0900998 -6.139685 -2.5673168 -3.6854389 -4.311288 -0.5869701 0.20140356 0.6228793 3.0710309 -2.3828058 3.7194872 1.8871648 -2.8527162 -3.8545916 -1.8559268 3.341957 -5.765409 5.47704 3.7027738 1.4105465 2.836251 6.8006907 -3.8447378 -8.602114 5.823786 3.4448488 2.685631 1.469341 -5.4158525 0.6888987 -0.031036012 -1.8655407 2.4508927 0.9725893 2.0111978 7.9473104 -4.8812547 -2.1294518 3.8314135 -3.079195 0.3552997 5.5003004 -6.9745374 -4.9742546 2.7490885 -1.2772999 -1.8119961 2.0822327 -1.4731768 -0.96481526 -4.490871 0.85700107 -0.7130414 -6.570436 2.1200008 -0.36348027 -3.6396494 10.35679 5.0426955 -3.5975866 -0.37942517 0.1125457 -0.71207166 5.608274 1.3937991 5.672961 -5.4990883 5.9215264 -0.24255663 -4.920678 0.11909047 5.4514036 2.6794283 -3.5935895 -0.72349024 3.0283422 2.5693097 -7.362723 4.71177 -0.6952566 -0.48563975 7.440879 2.2410252 1.9274517 -2.5525084 -0.24467936 -2.6865473 4.5850234 -1.6962868 -0.8531895 2.1446354 2.194825 -7.305962 3.8248968 1.8078128 2.0751476 1.3857578 -0.5153094 -1.8443483 2.4674885 2.7481787 -2.6324983 6.7915406 3.9428892 1.9806241 7.297916 1.9515173 -2.8307884 4.2757993 -2.1793756 1.1939718 2.3475375 -7.5450854 -3.3511162 -1.8581378 -4.4469566 -1.8898071 2.7313578 -2.843176 2.1256049 -0.6942624 4.642561 9.268112 2.3246205 0.8255314 0.07944189 2.376867 -3.2612777 0.9727095 -0.39518625 0.08656211 0.2773761 -3.3262396 -1.9435182 2.586164 -5.5688696 -1.2240684 4.9424324 -0.43839443 -7.6742682 -0.3573894 1.240158 3.6889012 7.3448462 1.7725959 -3.7102845 0.29753196 2.56198 -2.897742 0.96164423 -3.2787397 -0.11267077 1.9433452 -2.89484 1.1734179 -2.469219 -3.0629427 1.0955132 0.16608381 2.8220243 5.479759 -0.40973097 -2.1941652 3.0410461 5.9360013 9.756703 -6.9668117 0.6165174 4.0054793 0.84030545 -4.4557056 -7.5628295 -4.97348 -5.655412 6.600087 3.5661159 -1.1829631 3.6822166 -2.3930771 2.0248446 2.281981 3.9140768 0.0438876 3.895821 -3.6311626 3.2639363 -3.235666 1.6653203 6.518477 3.3195257 0.16940083	Dichlofluanid is a member of the class of sulfamides that is sulfamide in which the hydrogens attached to one of the nitrogens are replaced by methyl groups, while those attached to the other nitrogen are replaced by a phenyl and a [dichloro(fluoro)methyl]sulfanediyl group. A fungicide introduced in 1965 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as an acaricide and an antifungal agrochemical. It is a member of sulfamides, an organofluorine compound, an organochlorine compound and a phenylsulfamide fungicide. It derives from a sulfamide.
5354212	4.2462482 7.395094 -4.9394035 -1.1765897 -5.573506 -5.9767585 -6.414123 -2.7896144 0.27116597 6.810854 9.501731 -6.1344385 1.0607908 13.777165 2.6984043 0.4450746 11.090724 -0.8921584 -9.9457445 8.189486 -5.0121727 -8.194472 -6.905651 -0.7681189 -7.307548 -0.5311468 -1.466699 13.8121 0.31323904 -5.42459 -0.30220175 0.32605022 0.22414094 6.368097 8.939433 2.2286477 -1.3681306 4.096868 -2.3701227 0.67608094 -4.717868 3.3162818 9.643912 -3.5732625 -0.039526522 -4.780241 3.5780656 -4.6766734 -3.3563874 3.5623243 7.1218433 -4.136991 3.6415806 1.0134404 1.7093973 7.026694 -0.06030592 2.2480576 -2.244411 0.22324608 3.219732 -3.675034 -6.07122 7.732044 -3.5931656 -0.49162883 3.0668147 6.370852 2.35682 -3.243775 -2.6314473 2.7451947 -4.0085573 -1.6750911 5.254757 -5.606968 -3.756859 11.539475 5.408924 6.937999 -3.1135364 -4.3817744 -0.8771586 7.8551965 3.1632366 -6.655565 0.8106898 -4.8305 13.656324 -6.854985 2.9846199 -1.1076019 -2.7121956 2.9027858 -4.323067 6.1601424 -0.7333444 -0.044794455 -4.2297754 -2.390418 0.08399794 -11.849452 -8.496143 -1.9907663 5.8196206 3.004133 -4.67088 -10.658829 -5.6375093 7.968067 -8.425377 0.66146743 1.4147642 -0.60042346 6.337113 -3.2386787 -1.3522668 -2.0141137 4.3178205 5.346543 2.7522228 1.7512083 -4.0959835 -4.1371818 8.932601 -11.145403 10.033038 4.2649436 -2.6368418 9.307533 4.7849703 1.4761894 -9.627717 1.7025018 8.812473 4.975189 5.5853295 4.0973387 7.4634295 9.403974 -4.1308937 0.96857595 -1.5383049 5.2291403 1.036005 -3.9935966 -6.367598 4.5027633 -2.1421013 -0.82322556 -2.568996 -2.9498477 -7.9128323 1.9454682 2.1093798 -2.2229888 5.229388 2.3427768 4.258932 -5.380256 -5.241256 3.4059582 -6.84422 -3.0846014 -7.4524307 -3.849749 7.891135 2.6015363 -5.885386 -2.3695838 -0.76405835 3.7998588 1.9877933 2.0824654 -0.9964615 -3.6529272 -0.34985203 5.8091817 -1.0252191 4.966067 -0.26154727 4.950034 -9.178632 -1.5970266 4.9287357 -1.0789161 -6.623461 3.7399094 1.0133011 1.942966 7.706983 5.1729593 7.79068 -6.4417114 0.6805453 0.71307224 9.600684 -1.2947315 0.68786377 1.9103864 2.328888 -2.0421152 5.376463 6.367211 4.838789 6.696281 3.426527 -1.605154 1.9857664 5.2810426 -0.54880595 0.84909165 -0.94299114 -5.0634 5.3748245 1.273089 -0.03297621 -4.0374274 -1.9144156 3.0447454 5.781875 -5.68459 -4.140885 0.76471186 -1.0747137 -5.4949656 1.0590129 -0.14375444 -0.23915312 0.123203896 1.7442939 1.428999 4.8536463 -3.983613 1.5597166 3.1457472 2.0099688 -0.35184476 -0.73549837 -7.7861204 -5.0995345 -3.2484736 -6.087227 2.4492974 -6.7938538 -3.6011405 2.0411494 4.8951735 -2.3902824 -4.5454073 3.3392437 1.371377 -1.4432001 0.5230355 -1.2265856 5.7068086 6.0380454 -2.0475006 2.914985 -0.48701227 -6.8658047 -0.48253778 -6.214027 1.430337 -7.552263 -5.0677447 1.6362274 -1.9427091 3.643923 -0.7547219 -1.0276654 -0.9083888 -2.034342 9.797939 6.0406475 -2.3049705 -0.7334987 0.009899892 -1.971271 -7.931217 -12.7459345 -3.9252472 -1.8459661 4.387748 1.5847685 -5.9294295 -7.5052557 -0.15641972 7.669121 2.5433092 1.0818067 -1.767346 10.905095 1.1748296 -1.6302415 -8.296175 3.648215 -3.201789 -0.57139486 6.219496	(17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester is a steroid ester that is methyl (17E)-pregna-4,17-dien-21-oate substituted by oxo groups at positions 3 and 11. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a steroid ester and a methyl ester. It derives from a hydride of a pregnane.
52929485	5.7703505 11.776185 3.9713504 -12.132727 3.114047 -11.132142 -5.2034264 11.350309 -8.323466 7.475599 12.620326 -13.614191 3.4162812 -4.7829275 -2.9462116 -7.532692 0.15842083 11.626643 -18.942457 0.6391462 -9.633896 -6.311357 -0.58630735 -21.858246 -6.7818093 12.3042345 0.26232767 16.63228 -11.291353 -10.387947 1.3720942 -8.282084 -2.480795 10.498021 14.974752 10.5605 -7.619938 25.062584 -3.26756 11.250764 -5.1642213 -14.097778 -2.8107438 -7.170061 -19.77124 0.3186126 -3.1889093 6.1053257 -2.3093874 10.793486 15.209747 6.9988728 11.134858 10.645184 10.329588 -13.692616 1.8986516 -2.8531544 -1.3714743 -7.0437717 -2.853088 -19.912483 2.8468766 24.775536 9.727977 2.243261 -0.42869052 -3.1864605 10.017215 -3.2127829 -0.18402915 -1.2731596 -11.281187 11.639672 -3.652714 1.780703 -5.112206 12.528615 3.4008007 3.999308 -11.415429 -3.2737691 0.30561876 12.3113165 2.9266393 -0.26184562 8.132727 6.836291 23.072489 -12.804575 4.3496013 10.508651 11.950456 -2.6064687 -0.4975066 -2.0405831 6.868056 -1.8569188 11.9531 12.160581 11.456681 9.0011835 -10.588566 -2.074671 -17.577017 7.8546524 3.9298 0.58743817 7.23623 17.95252 -8.852521 7.8878365 -15.756017 -2.8169382 2.7700396 0.35881108 -5.05794 6.4094844 11.809101 16.028849 22.232737 5.919078 -13.465043 -1.1157072 8.839124 -28.496784 15.625 21.799797 2.1370914 14.658934 21.118275 -11.553401 -8.929677 9.878189 16.33567 -4.7142224 9.685971 5.855905 25.51601 2.405514 -11.620954 1.7364193 -0.43126717 8.820346 21.673656 -29.297285 -8.758805 21.909603 -16.995876 3.2933724 7.1822205 0.67054063 -15.235788 4.4208794 -9.502896 8.057437 12.500166 21.21255 29.370583 -3.5129597 -20.410337 4.653283 -12.534685 -13.352926 13.992962 0.37737522 13.682396 17.197763 -11.20922 13.057926 9.863386 16.9716 -1.5678446 2.002446 -5.237317 -1.7873751 26.974491 9.279079 -19.959301 -21.394207 1.9018483 2.494518 -9.190629 2.5788796 13.971944 8.61942 -2.7105823 0.94973135 9.405085 14.65626 4.254956 25.221375 -2.609544 -2.255055 -0.77998745 3.2072153 4.911946 12.222734 6.9956455 3.1387436 -14.511975 -2.134821 8.346038 7.4766426 4.6750193 -11.701481 1.7978615 0.8588345 1.6338537 4.111098 -8.189915 -1.3064803 9.271492 -16.896793 0.5832861 -1.607054 -11.5472 -2.8689067 19.702568 -5.801885 -8.0626335 11.207134 -10.73594 10.4201355 -33.124092 3.4636743 -10.437536 1.5774753 -12.067948 11.829502 2.6715672 5.5318146 -10.365888 -9.478806 1.5084976 1.3947763 23.100414 -1.2744589 -9.581063 -0.31121826 -1.7578949 -4.1253595 6.0315924 -5.343813 6.798737 5.471749 2.9432929 -4.5425367 -5.830435 14.520528 11.5890665 -2.1003518 -2.6647394 1.920481 3.6905565 -4.7211194 11.271825 -15.610883 -12.200163 -6.873347 3.5598593 -10.903616 -0.86921644 -8.250674 12.053647 -1.2709595 1.9220579 -11.677648 13.432892 -7.624347 -9.464954 -5.695884 4.4491243 2.2853837 3.571458 23.595507 -8.232422 -11.237254 13.415546 -7.013763 -7.7522163 -2.1089714 -7.7257075 -4.1439567 15.8081875 6.8987412 4.507261 -5.3502913 11.79492 9.41797 15.498608 2.9170566 11.837435 -1.6575893 7.970983 -12.479597 8.274013 0.28223312 7.9585047 10.694008	1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
90658838	10.222488 6.8674045 2.1890342 -13.445272 -14.019281 -9.888262 -11.726692 2.5819316 -12.62906 19.219614 25.643469 -8.121621 18.207062 9.169293 10.801942 -13.721446 18.428804 -0.1395317 -24.627234 0.4462833 0.4795131 -10.561871 -4.030207 -18.276945 -16.81501 -2.36106 15.36311 34.14581 -8.102343 -14.944986 -4.5537915 1.9842588 -0.87382483 8.017233 24.964174 10.964695 7.9488726 1.4205498 6.319337 3.2201004 10.982103 -2.1609643 0.88278836 -10.29676 -4.355014 8.446216 0.99401563 -3.4902349 -2.1795819 -0.77606124 15.141121 0.9788479 6.822072 9.215323 4.1422687 1.9006648 -7.644818 0.7710748 2.6930478 -11.500046 11.892379 -6.684589 -0.17004117 18.3207 -5.1938553 5.3927107 7.5366564 -0.8099625 13.568099 -11.083663 13.47969 4.70837 -23.359123 2.3855171 -7.1775985 -0.034011126 -19.121868 10.878975 9.682965 4.123868 -9.200606 3.028523 -1.2242792 17.70825 2.9538882 -3.755242 -7.7144856 -8.339294 13.932972 -3.2961378 0.08427364 0.86534476 15.272826 5.564605 -1.9588072 1.8991672 5.3293543 -0.0041887537 -0.7266995 0.09330773 10.1900625 -4.525289 -7.8455124 -4.3687034 -5.4774733 10.062777 -5.4718103 0.44138205 10.366784 8.580751 -6.095136 2.2856426 -24.004263 -14.428737 -4.181992 -6.5084553 -11.340524 14.041082 9.20972 19.175997 14.535801 -3.221274 21.637259 3.3855202 7.046733 -26.570055 14.924852 14.099122 -5.433182 16.31371 5.5563364 -6.41414 -18.591356 9.844995 11.299962 -6.81099 -2.8433971 0.6780747 27.975868 15.402936 -8.0984335 0.6262786 2.655106 11.394011 13.671713 -40.627617 -11.217315 9.421636 -13.866046 -3.7758806 -12.070324 -3.834607 -20.245457 14.621076 10.764856 -8.28886 -5.2549353 16.639 24.07704 -9.586498 -17.267988 13.451299 1.4617786 -12.575782 6.5890765 3.7287433 5.3559413 24.154957 -12.545889 0.56463474 3.1729653 25.362757 -3.6235194 11.830474 -8.05315 -1.7561742 19.802942 13.564586 -6.614275 -4.358077 6.67662 -3.3059764 -16.738033 -3.3352673 5.0162954 2.936739 -16.797852 2.6488686 -4.213944 1.2644087 5.869197 17.151083 10.89375 -8.152218 15.547872 13.169474 19.164679 -7.978284 11.195856 10.373777 6.8518705 4.901582 3.0180688 4.5842156 -6.45415 -5.5715857 5.071861 -12.328298 10.231759 -5.689045 -4.0353293 9.438485 8.217283 -9.1394615 10.3902445 -3.343637 4.6610923 -5.6051435 9.353182 2.4606283 3.7890437 13.930983 -11.213779 3.9087806 -16.66281 11.173939 -6.0244107 4.7192497 3.0812635 9.694279 3.8112216 10.551439 0.49046046 -8.9294 3.3630342 -5.277929 -2.9081252 -11.763847 -11.106794 -19.50126 -5.664331 5.5679555 1.756356 -9.008795 -4.246177 14.42222 -5.851596 1.1196095 -10.010562 12.369069 4.512104 6.2685413 4.3381314 3.8432512 0.15727057 -7.883783 8.648056 -2.1151206 -6.67212 -5.882354 -1.0603521 -9.832906 -11.470588 -3.0973125 -4.3145285 12.558511 15.104994 5.241973 10.496235 -3.4495454 -8.420248 -8.946788 4.767803 7.7290263 -5.3020635 8.291931 -3.1403716 13.388877 6.791563 -1.5722128 -23.231035 22.176943 -13.381589 0.43963957 6.425891 2.5021482 -2.9967237 -0.44076952 13.358355 15.844167 12.927136 7.5366206 5.3903866 1.2253606 -4.687629 -8.127339 -0.60840607 11.14641 7.495548 3.6241193	2,2-dihydroxyspheroidene is a carotenoid ether that is spheroidene carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenol and a ketone hydrate. It derives from a spheroidene.
37873	-0.14420961 1.7090003 -0.8611616 -0.40785152 -2.037761 -1.6178507 0.028750464 0.7074689 -0.98008084 1.8582611 -0.17325148 -1.0585982 0.83998793 0.21064126 0.10320024 -0.3803257 1.4751937 -0.9580129 -2.076152 1.5575598 -1.056545 -2.122774 -1.3936355 -2.6255167 -1.6048511 -0.5640244 0.5225167 1.6761932 -0.28793806 -1.7917248 -1.0244027 -0.15955806 0.62080365 1.916768 1.2033104 1.3280706 -0.45297912 1.3599834 0.9496935 1.8416945 -1.4446731 0.8508302 1.0920889 0.22236137 -1.1418743 0.17438442 0.31261742 -0.30082774 -0.8204188 0.7347723 1.8515247 -0.080570325 0.57015955 1.3595517 1.6628947 1.179905 -0.10633758 0.8512289 0.53965867 -0.44142568 0.39975804 -1.2554313 -0.13157007 2.077749 -1.5214578 1.9217858 1.0492727 -0.19100514 1.3254333 0.53402895 1.6334088 2.2950535 -1.4310625 -0.56672263 -0.75577337 -1.193303 -2.4045417 0.50620884 0.38277465 1.1690592 -1.7644763 -1.3473577 -0.3468913 1.2098995 1.1617776 -1.4838818 -1.2202493 0.4784401 0.8544739 0.47586635 -0.25430724 0.122234076 0.57014644 1.9393225 -0.3163048 -0.036239788 0.9138234 -2.1892223 -1.1999279 -0.35207742 1.4928128 -0.96857685 -2.2431328 -1.3491768 -0.32844022 -0.36590892 -2.0510216 0.30382946 -0.0703862 1.1420289 0.5064208 -0.7716384 -1.1017042 -0.08433527 -0.59409666 -0.7003794 0.40523028 0.7235263 0.76696825 1.3554091 -0.44606075 0.018151656 -0.44704455 -0.9258486 -0.5214237 -0.31988537 1.2440801 1.6329173 -1.3952154 -0.043146327 0.39591497 0.17582998 -2.9849575 0.98681974 2.1668043 0.622622 -0.22930895 -0.06887084 4.017635 0.011491045 -0.92703813 0.16586673 -0.417878 1.7162734 2.5667517 -3.0674374 -1.2612053 0.9150966 -1.0772368 1.3198632 -0.259444 -0.7191465 -1.9030253 1.106649 1.6818771 0.36201575 2.5787044 1.9477127 1.5442691 -0.47168294 -2.0127795 1.0235354 0.18016131 -1.1030719 -1.3353652 -1.7740649 3.333293 1.8045044 -1.3675338 0.5526475 -0.33722544 0.41288042 0.9511076 0.17353924 0.35718188 -0.29964256 2.813471 1.6162555 -0.24852361 -0.6762217 1.7605848 -1.1262048 -2.0817168 0.009499073 1.6666386 0.28061205 -3.0842035 -0.107687905 0.8201684 0.22902256 2.1263096 1.8519058 1.2680471 -0.7942754 -0.74936694 0.31579858 2.6138406 0.66055596 0.9085609 -0.19862401 -1.8328462 -0.36832273 0.8186616 1.6784003 -1.4330412 -0.9405128 1.7036347 -0.6747769 1.382815 1.473082 0.47402436 1.3348562 -0.034346968 -1.0295913 2.7400916 -0.34696296 -1.6904762 -1.2746986 2.957755 0.5680857 0.08040899 1.665902 -1.3369116 2.0075386 -3.0718708 0.38914606 -1.0735139 2.130099 -1.1097409 0.8782962 0.17546925 1.0316653 -0.39075497 -0.7068549 0.5298805 0.3497875 0.49037823 -0.084459014 -1.6979542 -0.90388024 0.20807202 0.24025019 -0.6124527 -0.16933051 -0.2909175 -1.8138704 -0.51250833 -0.4531822 -1.4895273 -0.81156194 1.7397072 0.7387108 -0.6582046 0.8671255 0.43500113 0.086384 1.3577199 -1.1036465 0.3875852 -0.57615864 -0.41963306 -1.5754225 -0.6840924 -1.5949538 -1.5625358 0.17953622 1.5966383 -0.5844766 0.5808021 -0.9806314 -1.9581008 1.2454222 0.65985256 1.3940506 0.49333936 -0.96373695 -1.076418 -0.0037580319 -0.473051 -0.73449737 -2.052771 0.103886664 0.76581657 -0.12362027 -0.13281476 -1.6365058 -0.32170582 -0.18292925 0.5522355 0.47414207 2.3411107 -1.4470841 1.5386283 -0.28423744 -0.5250558 -1.4158508 0.47153866 -0.31206608 1.7436095 1.4577774	2-hydroxyacrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid substituted by a hydroxy group at position 2. It has a role as a human metabolite. It derives from an acrylic acid.
1794427	2.0967226 6.038421 0.237904 -4.5751243 -3.3403218 -11.546658 -1.9822829 1.0715284 1.8905649 4.3795896 8.064542 -5.932843 0.69700193 6.435884 4.7611675 1.5834727 7.566475 -1.5150399 -13.422522 8.054984 -2.897129 -10.748835 -3.32883 -5.518831 -3.149127 -0.27853823 4.2073197 9.486864 -1.6228986 -4.0989327 0.22761038 -2.7494082 1.759116 5.829344 7.780193 2.5545397 0.5808388 5.8223486 0.59578997 0.81377614 -6.0706325 5.112612 3.4847467 -3.639763 -0.075921655 0.4562799 3.1901023 -0.3981268 -2.6299734 7.321556 7.3989873 -1.4883902 1.2684643 1.8851248 2.169341 3.348848 -5.5842686 4.922868 -1.1944064 -0.7397001 1.9556674 -2.6869502 -1.4795082 7.3777966 -4.7655687 -0.50922084 2.6088557 1.8634287 0.47238618 -2.3986826 2.7283473 0.9333553 -6.248619 1.3708049 -0.8003619 -4.1404386 -9.315601 9.918865 5.8687396 7.489846 -3.1029632 -5.9972634 -1.4238731 2.9294314 2.2383163 -4.540294 -1.5147902 -2.1419528 7.9145064 -2.913973 0.73416847 -3.6650465 -0.45254216 2.9978306 -0.4577924 1.2148999 4.3011518 -1.3540133 -7.228345 -2.571692 4.559671 -5.2357 -8.806659 -2.2329564 4.9144607 2.9546182 -3.3520591 -4.796945 0.7002975 2.264541 -4.41036 0.042994663 -0.21035093 -1.5604796 9.939444 -4.917506 -0.05408198 3.6336317 4.0970945 6.2559037 3.4427204 -0.0922781 -5.423128 -3.5244753 6.902565 -9.339753 6.0220942 7.1617813 -6.5947 4.201135 0.401173 1.7907512 -12.446013 2.9936693 12.434633 4.434793 0.84768003 -4.3181353 9.597469 8.679149 -2.0727746 0.7006107 -0.6365885 2.8585472 10.747885 -10.137256 -6.104238 5.6194687 -4.137289 1.630056 3.96035 0.77085567 -10.624478 2.488702 0.73208904 4.224505 8.150576 4.394685 5.688552 -6.147463 -8.555315 0.13056396 -1.9106396 -0.99775046 2.8088198 -2.9668303 15.294962 6.5538764 -7.499866 -3.957365 1.6090496 6.2451057 6.0570183 -0.13421556 -0.49722093 0.9823903 7.756494 4.965053 -3.9190807 2.4648545 0.6027646 -3.1275187 -11.6270485 -0.43198496 2.6494248 -1.7191257 -4.7152452 -1.147223 -0.62759614 -0.0488939 7.2015934 3.5064516 3.8367062 -0.6116131 -1.1699404 4.384354 8.604886 -0.72661865 1.4357076 0.9410424 0.670433 -2.5771894 3.8296149 5.8003507 1.6981293 -0.75184625 2.5044131 -2.1128283 5.971099 4.5294833 1.4862909 2.6209555 -1.6234565 -3.0200777 3.965229 1.2174461 -1.7381797 -1.5230142 2.0797813 -1.8013574 1.3743405 -1.4485778 -6.336562 3.6503692 -6.0231276 -2.3544855 -1.1684582 3.5825098 1.8018149 0.28759217 5.1664777 6.6527824 1.3321576 -1.20673 -3.4134545 0.1544898 0.5509373 -0.34616706 -5.7004514 -6.7784204 -1.0049845 -2.2647986 -3.0380886 1.2115524 2.2839818 -1.6966565 -2.19605 -0.21756521 -3.3811078 -0.14787766 4.013259 4.2782683 -2.019514 2.8340294 -0.42292428 1.8901072 2.2842069 -6.4237 0.2926482 -1.4254569 -3.567175 -5.886428 -4.015097 -0.16764802 -4.57987 -0.32047933 4.8611765 0.9645379 4.1267996 -0.22928873 2.014756 -0.8202002 -0.60277414 7.605011 5.857782 1.7995036 0.6797147 1.90754 1.6411786 -0.07001948 -7.0731483 -3.0824606 -2.2386541 3.2730372 3.3212352 -6.037054 0.6681185 -2.1823556 5.705635 2.7316985 2.877128 -4.643502 9.691385 0.34431952 -0.4437256 -9.115313 2.2260144 -3.729753 5.8434286 5.014752	Chlorogenic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has a role as a plant metabolite and a food component. It is a cinnamate ester and a tannin. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a chlorogenate.
119058179	8.891007 12.461514 1.5532238 -9.252579 -3.0401802 -17.253325 -2.9844468 6.3539634 0.17819539 15.652781 12.716406 -12.424734 -0.52437246 7.879295 2.1261487 -2.932089 13.656076 -4.068103 -23.956942 12.570591 -17.924929 -20.196041 -13.9257965 -14.271856 -17.166508 9.218096 10.591951 24.344013 -6.742345 -12.836965 -0.52575773 -0.42651096 -1.4338908 19.134613 19.36999 6.8532825 -1.4268523 14.160135 -8.997445 8.250667 -11.943395 -1.5527743 8.089897 -3.6171446 -13.757137 -2.4300683 6.5261064 0.8170897 -4.4298286 13.47684 14.656409 -2.3410628 11.943137 2.1806622 13.522406 3.8783402 4.2621026 9.162988 -2.1681006 -7.079802 9.242685 -15.360346 5.2372384 22.332523 -5.5753794 -3.9432843 7.5614533 7.268535 3.4455051 -4.1667542 -6.241832 10.680767 -18.081343 6.296256 3.3215542 -5.423679 -12.705199 8.93462 5.8295736 6.7940993 -10.121091 -5.50337 -4.0750084 13.602191 5.6881638 -12.302755 9.956316 -0.23730043 21.51674 -6.8284802 2.9533973 -0.29532957 0.047262684 7.1250744 -5.038408 6.3794703 6.4656057 1.8099661 -1.5871722 0.53864765 7.365116 -0.7218069 -11.938554 -1.4688714 4.849308 3.3315973 -13.257672 -4.231433 -3.5926557 20.747997 -19.375011 -2.700618 -0.81613153 -0.3036002 10.04071 -9.18825 -2.59691 3.2282522 9.14483 15.304578 10.742081 3.0839791 -13.628618 -2.8800392 9.111199 -21.521906 21.813366 13.202429 -8.849263 17.023111 13.638658 1.4323127 -17.752098 11.832181 17.587166 -0.7335924 7.0414534 5.255936 23.232168 12.339802 -10.428114 -1.128504 3.410437 12.5651045 15.131246 -18.09195 -11.367177 16.116709 -15.489879 3.0631077 3.0387876 -2.2670958 -15.124685 6.403688 0.69734585 -1.590798 15.403111 14.518055 19.336334 -9.552383 -18.195402 2.057659 -14.119103 -11.440453 -8.368393 -5.122006 21.02686 10.29043 -17.933321 -4.07517 0.042018697 14.712108 3.6587963 2.6381297 -3.8242247 -7.7322693 17.985613 21.026016 -10.988306 -6.3724594 1.6915907 3.0660064 -12.239989 4.5004206 10.701437 3.9109225 -1.9685588 -3.7488408 7.188548 8.465124 12.39455 16.534538 6.3478255 -10.661889 1.9983186 8.216263 10.4218645 3.635921 3.3720617 4.383507 -1.6714516 -2.2535048 11.942807 14.172211 2.69775 3.4272146 5.6687913 1.0740278 7.8938727 11.534219 4.4488945 -0.88738686 -7.059497 -8.487859 2.3396044 9.218718 -6.208156 -0.16491479 7.143985 -0.42069808 1.9953115 -3.0917733 -6.925519 7.1006026 -11.325391 -10.937593 -10.462026 7.6068954 -2.8324223 9.1530695 3.3320258 4.7249513 -4.056249 -2.5428317 3.383658 4.352944 13.757912 -0.8725712 -1.7463644 -9.900005 -3.140433 4.110856 -1.7561715 -0.720657 1.601306 -0.8100853 -1.6830069 -0.4028632 -6.0180507 -4.8673534 13.21352 4.5487466 -3.4950879 4.662702 -2.7977219 9.002551 10.9746895 -11.899315 -1.7619543 5.2413826 -4.9827933 -4.3142776 -7.3821626 -2.2887988 0.98333824 -3.0794802 9.764732 -1.7537714 14.19722 -7.8206687 -2.316227 -2.5795393 2.9243915 6.1295643 18.615095 3.0558474 -5.1340113 -8.495124 -1.3354474 -7.562931 -9.084606 -4.0144486 -2.224746 1.649483 9.956804 -9.95335 -12.569604 -2.8778405 16.356585 3.2263837 12.052227 -4.558431 22.159065 -2.436625 -5.6131787 -24.680822 3.1089826 2.4131975 9.231341 8.71875	S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It has a role as a mouse metabolite. It derives from a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-).
3955344	-2.2190454 3.4962451 -3.8327878 -2.015165 -0.74765515 -7.9477816 -4.3069897 3.2113414 -0.03645575 1.4811904 7.8646812 -7.010695 -0.5360198 8.206028 5.7558846 -3.1037512 3.1302683 2.5997174 -11.186691 2.7479346 -4.895541 -5.182704 2.0561278 -4.037103 1.9681219 -2.3405435 -0.7923957 7.091471 -4.2075186 -4.28195 -3.4198196 -0.8221741 2.2078047 4.385971 0.48018324 5.511668 -0.7677349 1.5376892 0.58082145 -1.210784 -0.5075248 -0.41261208 0.5545378 -5.9807386 -0.69618165 -1.6156971 9.006188 -5.0005903 -1.0994952 4.4894953 6.838005 1.4022846 4.223509 6.191619 -3.6095676 3.5676072 -7.1953173 -4.255978 -4.3368382 -1.9293238 -0.6930826 0.36624616 -2.7020736 -1.1569293 -4.3289185 1.2384677 2.1656024 4.716902 -2.850539 6.712034 3.9666393 -1.3568995 -0.6376432 -0.7112248 -2.8045335 -5.5639167 -6.91925 9.301788 10.792451 10.956852 1.7695756 -5.5036573 -0.9828761 1.7129483 -1.7244011 -0.70809776 -2.0923853 -2.1985946 8.276866 -2.2601366 -0.5959264 -6.187811 -4.1234756 1.0076749 0.20369236 3.2934904 4.80992 -1.0559599 -5.2911105 1.9259845 -4.0726967 -5.441299 -8.545653 -0.9301005 5.9538035 -0.6186947 -1.9158809 -3.9777954 2.0158443 -0.9709214 -7.7626047 -2.881241 -1.2217263 -2.4571524 6.42801 -0.6199342 1.8921599 -1.8943014 0.83506024 8.724483 5.6583834 -1.891736 -7.204921 -4.393674 8.828348 -4.0410504 7.0193863 2.4716632 -1.2107663 2.58723 4.117363 -0.504097 -6.5093083 0.2984336 8.355738 4.02855 1.2549461 -6.0440664 1.6547018 8.228713 -5.2088537 -2.2297127 -2.7283697 3.704749 10.104204 -2.997416 -4.7345324 1.454504 -4.877896 -0.6419909 10.798327 -6.1791964 -12.875326 0.967192 -1.6245306 0.50341165 5.853399 -0.67391574 -2.8243546 -5.767336 0.17758825 1.7047961 -5.2866354 0.3165611 6.433812 -5.265017 10.337013 3.132874 -3.5698004 -5.6077123 1.0637945 0.022775784 6.0619564 -2.920602 1.3172765 -1.3417761 5.890856 1.727365 -2.916638 2.8809624 4.7450857 0.8620635 -7.3770857 -3.5647697 2.0034082 -0.6904904 -6.866483 6.5775237 -0.17923462 -0.53186584 4.9778385 2.6109104 2.8439143 0.27331105 -8.29166 -4.1436234 5.698019 -2.4027817 -2.2524614 -1.3717817 0.29055735 -12.543568 4.52753 5.535939 1.3069615 2.662808 -0.15678608 -3.0929341 6.8567486 2.9915514 -2.4699721 9.638684 0.37338668 3.4675908 5.217027 -0.61168754 -0.11147552 2.955244 -1.8055238 -2.8682106 0.61815983 -8.348285 -4.659602 -0.8270685 -4.991632 -3.049074 7.9816313 -3.047092 4.1604724 -5.552892 4.2803483 10.285311 2.7404788 -0.3834287 -2.7268796 -0.56065047 -1.9438626 -0.5338129 1.5677208 -3.3555987 -0.4279852 -8.97007 -7.0679913 0.78062356 0.2705778 -3.020527 6.6285105 -1.4428904 -2.875709 0.7868882 1.8698783 6.7454314 4.987649 -1.13697 -4.508501 -1.6769615 3.019582 -4.7861013 2.9780972 -5.624735 1.2050549 -6.8363867 -4.050733 4.6177588 -4.796977 -1.4963744 0.86552674 3.734607 0.7589188 5.063753 4.3583384 -1.7392479 1.5376014 13.559475 10.832115 -1.7692938 5.6660542 3.553422 2.1718185 -3.343189 -10.095772 -8.061563 -6.755255 7.748958 9.053678 -6.8642564 4.3768067 -1.1554354 8.10561 1.6196287 3.4643087 0.025564142 7.9116626 -2.5008276 1.4825058 -5.5135474 2.7277594 0.9535043 4.6284018 5.246499	Alizarin red S is an organic sodium salt having 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate as the counterion. It is commonly used to stain embryo skeletons in cleared whole mounts, usually of small mammals. It has a role as a histological dye. It is an organic sodium salt and an organosulfonate salt. It contains a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.
25246140	10.221735 38.860764 12.720615 -31.940222 3.794864 -55.097214 -6.7899084 26.366413 -5.2386274 21.44175 26.038883 -41.64194 -7.6515636 -5.977397 -2.9330823 -16.566881 8.172304 12.993827 -75.30472 24.455324 -35.691395 -47.225723 -18.788694 -58.761368 -24.644709 31.575012 10.874082 48.66417 -23.41277 -33.85762 9.623648 -28.515936 -5.5789332 39.96209 54.633972 25.271595 -24.653858 74.012596 -9.549198 28.805277 -31.686806 -18.427826 -0.4243585 -12.796733 -52.14612 -4.003167 -11.065012 23.295828 -11.202416 55.770367 46.012875 11.248141 36.460754 26.430092 39.542637 -24.680986 4.639668 14.455906 -7.687046 -19.063183 5.891776 -58.224583 13.25856 72.34362 11.151096 3.610703 11.173873 -1.6716354 20.60451 -15.316206 -1.9940944 3.1904292 -44.89058 32.74198 -7.4853535 -1.7501945 -31.880247 44.503933 7.056413 17.709026 -47.04496 -21.257463 -5.3116546 33.067596 19.088158 -14.085286 29.891333 19.03331 66.94816 -26.946793 9.3382 22.721584 20.033987 4.7708206 -3.415303 -1.1147841 25.595623 -4.420662 18.884266 17.99197 40.681263 17.35781 -45.44823 -11.570135 -23.344023 22.894817 -0.28308743 4.729601 13.146495 52.948414 -34.73852 23.09446 -30.13791 -5.4651375 30.755943 -14.716655 -15.539811 25.947052 42.806713 45.08373 55.58275 19.901917 -51.60885 -10.522094 28.999352 -83.59719 57.139503 64.525536 -14.981688 40.463703 49.240795 -14.208367 -46.269745 47.71256 67.80272 -10.088785 24.344105 8.687348 85.37206 20.925716 -35.656235 1.5234374 1.2754534 29.765928 78.686325 -80.25714 -28.196825 69.88419 -47.91578 10.990006 22.465029 10.061413 -50.156467 15.581303 -16.378061 27.2657 59.492966 63.708347 88.89671 -13.101061 -69.405396 6.6338577 -42.447624 -30.429247 32.72665 -6.8399053 74.02299 45.10374 -43.171818 27.779814 29.864052 54.448185 11.788217 0.55981994 -17.75501 -0.13942854 85.215996 46.20814 -52.849964 -54.56708 -7.40073 3.5211504 -39.35094 11.431322 36.548107 18.14107 -8.437693 -4.930436 32.816097 34.689575 26.282799 65.88174 -1.3208641 3.4040582 0.38710564 17.70313 19.570244 28.484863 20.987661 8.053377 -32.335236 -6.0942035 28.16686 37.29547 21.178362 -27.8684 7.470896 -0.60238546 7.2093444 24.679964 -6.75074 -7.674385 7.9855957 -38.16822 -3.459781 7.809109 -34.665264 -10.397416 48.80467 -19.438482 -18.168297 26.253542 -25.330282 40.749805 -85.90096 -6.0363936 -37.615818 16.067183 -24.39401 37.854153 6.9572153 17.606562 -20.199043 -22.593557 7.0941205 3.3167636 64.40702 0.18580173 -43.781033 -14.152409 -4.5572567 -9.79977 11.701772 -13.709747 32.589348 8.861234 5.100807 -21.251122 -23.700605 23.339937 36.390953 3.6038227 -15.360182 15.954523 11.92334 2.4129336 28.328224 -51.946995 -31.739733 -7.374441 -4.7105684 -34.616142 3.841025 -19.89688 31.850584 -6.950194 14.881063 -18.848478 46.564163 -22.206533 -15.161169 -10.348626 6.3505497 7.6737347 33.560135 63.61759 -23.70554 -34.09961 35.08803 -8.540055 -21.066076 -6.6424217 -10.601162 -3.973034 46.876923 1.2989416 -0.60321075 -14.112803 39.032574 16.5322 45.21058 -10.30158 57.147583 -10.276655 15.50278 -63.735046 12.949851 -8.275835 31.267931 34.63778	(KDO)2-(palmitoleoyl-myristoyl)-lipid A is a lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoyl. It is a member of lipid As and a tetradecanoate ester. It is a conjugate acid of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-).
71581159	12.28709 26.939821 8.7486315 -15.347759 5.7715898 -29.510618 -10.626546 18.521528 -6.9678135 21.603243 31.470589 -21.651562 3.4487214 6.688123 6.8929353 -15.098546 9.146059 8.440712 -43.063255 13.069365 -22.438807 -20.043882 -16.809948 -29.373756 -21.994656 16.780428 6.326794 30.484661 -14.443024 -21.651226 -0.824829 -10.467899 -2.056765 19.938103 33.56289 17.459984 1.4712952 33.504135 -1.3366978 14.023614 -12.000565 -14.450399 -6.0070114 -9.591916 -28.232948 4.1942625 6.7440124 2.103023 -7.9727926 13.473671 33.28723 6.360704 22.98669 18.019135 22.668205 -14.301715 1.2536767 -1.7322661 -7.745608 -16.274162 5.2260942 -24.622314 6.8639984 28.303238 3.2451174 0.29472724 8.847496 1.4265642 11.221263 -9.988308 5.0650783 3.450075 -23.336103 11.098945 -3.2387378 6.108834 -21.406693 17.047153 11.059969 8.452928 -14.370636 -10.748678 1.6245036 20.714575 6.209512 -2.8350828 11.4445 8.65568 29.445936 -19.48956 -0.6094031 5.7057095 17.544912 -0.5995545 -10.488736 -1.6586632 14.468457 -1.1703496 8.929559 11.242425 15.785801 11.417595 -17.31126 -2.38095 -15.083195 4.594451 1.1413674 -1.1106693 14.99295 32.178852 -24.125156 -0.32639796 -26.163042 -7.67275 14.845436 2.9615815 -11.261891 9.169865 22.15339 25.169273 37.94199 -1.7010994 -22.881964 -0.23056509 23.110716 -47.576733 39.492916 32.81522 -6.3457723 33.45573 26.622047 -12.225984 -22.1585 22.007374 34.26085 -3.6120412 14.330459 0.41527182 41.039227 18.754528 -5.514055 -5.5399446 7.6287875 22.5347 38.168015 -41.91494 -9.846118 39.721954 -31.789742 1.3530991 15.043219 -0.57593536 -33.246532 3.9543824 -10.799829 8.376025 18.630934 31.63645 41.060596 -13.741449 -26.67862 9.921076 -23.00937 -18.305317 22.163485 -9.386982 28.451855 25.926205 -22.71121 7.5976143 7.9624734 21.486149 9.8942 -2.9194553 1.0283465 -4.5679407 39.257336 13.444877 -10.736012 -15.420271 2.8626938 3.3949232 -12.734861 -3.5325892 21.549902 4.303681 -8.422425 -4.517252 9.781726 10.407554 16.650286 27.355564 1.8925442 -4.6763644 -5.5718207 10.858592 9.052555 3.7362275 5.3956485 1.7292898 -12.820522 -9.323841 14.472739 17.10334 7.5926237 -5.709027 3.988379 -8.032082 15.550498 9.849724 -3.7789412 4.999807 10.816893 -10.219878 3.3714547 5.9802756 -5.3490086 -1.7914897 21.602768 -6.1749763 -7.6538634 5.484178 -17.463455 11.635641 -39.30334 -3.4451153 -14.071209 -2.829783 -7.0125914 6.512025 3.9133933 15.105853 -9.12076 -14.132565 4.858812 2.4647474 32.70376 -7.747095 -11.896583 -9.796008 4.742847 -3.269659 1.3601427 -10.419122 12.643158 5.7243123 2.040509 -6.3078876 -8.867306 15.454291 25.127283 9.067036 3.8263147 2.0704134 2.34854 1.0906469 16.881369 -23.917078 -17.101376 -12.829579 4.507939 -15.515192 -6.6387315 -9.487849 11.339264 -2.4582002 12.438448 -3.5090969 21.071375 -10.085606 -8.540611 2.8914483 14.757494 3.4449143 18.262178 22.369719 -3.3987198 -12.693277 11.614048 -3.530321 -6.704942 -0.40155932 -13.857567 1.3034393 23.024551 2.3290076 2.4532752 -13.019858 16.585054 4.948954 23.836262 3.460192 20.182007 -6.517973 10.640604 -19.184696 3.0418725 9.73636 7.871444 11.348339	(17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA.
68275	1.0939567 6.7415724 -4.0348086 -3.752063 3.2755542 -2.8865728 -7.9979677 2.2896113 -5.4456253 3.5897145 6.9518223 -6.5792356 0.6201588 10.005024 5.660335 -3.9457595 1.545915 0.31921196 -8.025566 3.4204502 -4.4191027 -3.3279407 0.67029995 -3.8976781 -1.129382 -0.31537253 -2.776621 3.1723042 -1.3986366 -5.9711537 0.46853438 0.86933815 2.3218858 4.9982224 1.1980802 3.9817965 -0.3194405 3.690161 1.3026261 -1.7340139 -1.1754042 1.8951957 -0.54369223 -2.7878842 0.37087673 0.35628498 10.128417 -5.924771 -0.80693436 2.386967 6.788126 -0.79607064 5.306013 3.7251253 -0.1498346 0.58431995 -1.6503075 -3.3437197 -5.4180613 -0.23460677 2.0739775 -1.8265326 0.087462306 1.269212 -2.5347023 1.554869 0.6338336 1.7634099 -3.8127775 2.093443 0.8558039 -0.20578557 -3.7428734 -0.08920956 -2.927199 -1.2494726 -4.7964735 4.223 9.273081 3.904352 2.1602786 -3.8985043 -0.046579335 1.9329135 0.10551819 -0.40202773 0.34366915 -0.3610341 6.732774 -1.8963003 -3.7822862 -7.155644 -1.1532212 0.6089126 1.2230573 2.4998171 2.2437258 -0.63145447 -3.099991 2.417695 -1.7503263 -7.6486187 -4.167985 -1.5116206 2.6390712 0.5936604 0.005041182 -3.944506 2.479122 2.3879752 -6.9294724 -1.3873918 -6.1544843 -3.2073238 4.9715195 -2.285814 2.0497308 1.0566311 -0.58491653 6.8080635 5.0074983 -4.33685 -3.4424782 -1.7277449 9.153577 -7.021715 8.401598 5.4006033 -1.2382146 3.4724448 2.6230767 -1.4355704 -7.296135 1.2706385 5.3915625 2.4821835 -1.3151348 -6.1057305 1.512692 4.293558 -3.565152 -1.5251834 -0.47063482 2.9311056 7.8933506 -3.370578 -1.5016261 3.165947 -7.6971636 0.46715993 7.1060114 -5.2867713 -10.392715 2.067345 -3.2826138 -3.3715105 1.1305366 0.677717 0.49138463 -7.6478615 1.8945876 -0.5351724 -6.904006 -1.0482173 7.4568033 -2.251614 7.263096 5.293374 -0.45865154 -2.5736182 1.5313993 -1.057431 6.5575967 -0.3007175 4.8496404 -2.2818859 5.831216 0.52779424 -4.7960725 2.1371124 5.40795 -0.22758424 -3.6868088 -4.157201 3.805529 -0.176297 -8.463917 5.013461 -1.3106016 -0.6367307 10.004731 -1.7226163 -1.8727297 -1.7718779 -3.9020903 -4.7734575 0.85212946 -0.6715659 -0.72202647 -0.9629591 3.274188 -8.961425 1.1451305 2.0983357 -1.0599315 1.73267 -0.7188603 -2.3650293 6.796191 2.8000855 -3.2774994 9.616623 4.2026286 5.6644707 5.858404 3.6068935 -0.90975076 4.583937 -3.8483765 -3.0463896 3.259628 -11.330716 -6.1186433 -6.096699 -5.284217 0.13601989 10.416877 -6.7180605 3.640611 -4.3014913 1.1987293 8.923135 2.6141183 -4.6517696 -0.5879419 2.0889106 -3.9503958 2.007759 4.1817436 -0.46730635 3.03473 -6.9290032 -2.5208244 -0.07389961 -2.227103 -1.1136059 6.238224 1.3196877 -4.484041 3.5140688 0.14494522 6.6466136 7.319468 0.34909922 -4.7185655 0.20364377 4.5449057 -1.512586 0.9490854 -10.437557 1.2751468 -2.136792 -6.7187376 5.1290445 -5.7382665 1.0694256 -3.370825 1.8246629 2.096741 7.1094556 2.3457668 -0.4185483 3.237723 7.764907 9.2928705 -7.048281 4.933151 6.1311216 1.8034704 -0.5492474 -6.0097857 -6.360522 -1.604735 8.259164 3.8264627 -0.8437093 4.5056167 -1.4986978 2.4903421 -1.3342239 2.6323023 1.7948893 5.261522 -3.9509063 3.2666657 -4.5882845 -0.12385603 3.5746508 -0.894409 0.18386266	Azure B is an organic chloride salt having 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining and is an active metabolite of methylene blue. It has a role as a histological dye, a fluorochrome, a drug metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a cardioprotective agent and an antidepressant. It contains a 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium.
91848953	-8.211693 9.780803 6.046328 -2.8590162 0.67283046 -34.0927 5.099368 -0.51507497 19.64891 9.695683 1.4609622 -7.889774 -14.796254 5.138924 8.272094 -5.5986643 9.070813 -17.82067 -38.719204 19.317045 -10.337545 -28.794264 -21.132957 -9.713518 -12.945176 2.4262185 7.7425194 11.664462 2.0299933 -12.815496 5.2980576 -5.344312 5.266995 16.101421 26.775824 2.8392737 -9.819951 18.783312 6.2120066 1.7184846 -16.580805 9.747798 -2.3740666 1.711995 -6.6482396 -0.905217 -1.5135653 13.985601 -2.88362 37.372738 14.210283 -5.8406043 19.123753 6.234686 28.192856 -1.3567507 -5.9695516 19.37204 -6.277168 -5.7588167 10.029846 -12.166037 4.8215857 8.892548 -13.497115 2.6271467 11.017623 5.867869 -0.093155354 -11.249164 2.1903825 8.235567 -23.45354 5.7961783 -2.503541 -12.231782 -32.886524 17.300243 0.7340552 4.406 -20.828745 -13.607163 -11.891143 6.601928 12.232645 -6.7614822 15.086796 5.174579 16.670658 -4.4014945 -3.572893 2.1321104 0.015888736 11.309238 -5.499246 -6.893653 16.79811 3.886345 -0.8390225 -6.604454 18.581612 -1.523979 -25.375998 -2.1773791 13.779289 5.080244 -6.082845 0.7061474 2.9930596 12.882521 -15.0147705 9.892926 3.0553997 -2.2085712 25.186934 -17.33899 -6.375462 12.117767 17.037827 15.762417 14.861611 6.3441586 -18.146936 -6.7215433 15.3242 -33.290546 31.742046 15.990215 -20.6151 16.179596 1.6552033 10.939075 -26.718306 33.388714 35.850018 6.1118164 6.4617934 -6.614109 33.745804 24.902828 -13.303586 -1.961693 5.2162924 10.880709 39.51756 -18.540754 -12.519289 31.008215 -22.817812 2.4535565 12.538202 7.5422397 -18.645502 9.449707 2.5819597 6.8416595 33.05068 18.874868 37.686996 -7.8783145 -35.658894 0.14092474 -18.582129 -2.2691183 11.086455 -5.923364 47.206715 15.955635 -23.705008 0.8733698 14.096517 20.365099 16.256706 -2.2071662 -6.2638245 -1.8774056 28.288912 27.524786 -7.456887 -6.952631 -17.012478 3.7373683 -17.20858 2.3847513 1.8990034 -5.0084877 2.1046886 -12.554895 7.5851355 0.05293086 13.607751 9.058699 5.90169 10.759419 1.380339 12.035353 4.7370143 2.4612207 4.827333 4.9831443 -1.1047843 -4.7274156 9.221628 24.897213 7.50513 -2.010194 -0.60806066 1.3830625 -0.6399987 13.052697 3.026204 -5.2744594 -10.956872 -6.2092156 -7.7335057 16.230064 -6.0518045 -1.2255656 9.33215 -7.8653517 -2.74792 3.587653 -5.158473 17.809414 -8.91453 -14.609272 -16.59401 8.845742 4.595335 12.411624 -2.12973 4.361653 1.3196821 0.39450002 -2.581563 4.138333 15.914162 -2.4080381 -25.69217 -11.278088 -2.774193 1.0688871 0.696829 -7.8195724 13.442416 3.1326652 3.9044158 -11.938646 -6.554291 -2.741855 7.521357 6.4814925 -9.981309 9.833281 8.347681 12.806664 1.6719486 -24.729124 -9.570122 5.518632 -9.760902 -13.458784 3.3375611 -4.28571 3.4879637 -6.539297 11.482575 13.334334 21.050926 -6.7041593 2.2128928 0.22900572 4.804803 4.1558433 26.117987 22.955772 -4.9980555 -11.598516 14.162148 13.040171 -3.0027251 -1.7721574 6.75338 1.9665928 18.003134 -16.815094 -8.971265 -4.216436 21.64922 5.319805 14.7211485 -13.012677 31.062078 -4.3829713 7.4372263 -30.474543 -5.90737 -5.258838 16.386648 7.827503	Alpha-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino tetrasaccharide consisting of three alpha-D-acetaminoglucopyranose residues and a D-acetaminoglucose residue joined in sequence by (1->4) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
137333890	-1.6808909 8.760171 -3.244904 -5.555095 3.2867396 -5.1064234 -11.720284 4.064996 -4.0216064 3.4505446 9.815376 -8.653954 2.5525093 11.871879 6.0058317 -3.7861464 1.8146809 2.2100468 -12.532442 5.6736507 -6.808282 -0.026686192 -0.71731246 -7.501826 -4.1759806 -0.79314864 -2.1943223 9.163187 -3.5018082 -6.0798836 1.1909194 1.5810343 3.6472125 5.937782 0.6237247 4.8959665 4.528758 3.201175 2.3895247 -3.1504738 -2.6574285 4.2399774 -0.27895117 -5.2239094 -2.3604796 -5.7882047 10.673979 -7.210332 0.16087224 3.578614 8.52034 -0.039764762 5.774334 4.7146826 -0.19354948 -0.67476153 -3.3592806 -5.349419 -7.6075363 -1.213217 -0.023041025 -1.8831651 -1.3387924 4.4112453 -1.5793583 -0.85360515 -0.81275135 -1.5222261 -0.87871474 5.2563014 -0.4195371 0.9694822 -4.3301115 1.217569 -3.9653323 3.1470935 -6.8936815 7.89757 7.971049 9.25941 2.4037485 -3.4092767 3.3933978 1.4297912 -3.6014698 -0.10263075 0.9802488 -2.4833152 11.219216 -4.8350816 -5.6988854 -8.636549 0.22033428 0.037872642 3.216641 2.185309 1.2150537 0.103861734 -4.1383843 2.1016855 -3.8301861 -4.7373576 -6.2140875 -2.9560444 2.7454967 1.7529503 1.9732466 -6.097571 -0.29678673 6.585322 -4.617262 -4.5583396 -7.078114 -4.314188 7.711455 -4.335977 4.1816735 3.9274871 3.341719 6.5625563 5.3553066 -4.144772 -7.804787 -0.9850819 12.208381 -7.9963946 11.8292675 6.7902265 0.29695126 3.2879624 6.9806943 -0.15743007 -10.390265 3.7491112 9.9884615 4.813412 -2.94771 -6.314845 3.6648881 7.5202866 -3.0284572 -1.2058365 -1.1755761 4.770341 10.113596 -10.433827 -4.157492 3.330809 -10.174189 2.9350507 11.980007 -4.0618434 -14.498586 2.9474769 -2.2899904 -1.3272823 3.7532961 2.1634605 3.5026042 -9.953625 -1.4442369 -1.7686486 -9.072569 -1.7356398 7.564439 -6.7743034 12.744362 5.307552 -3.169948 -2.5351326 0.8861542 -4.8197446 8.945876 -2.097624 5.46785 -5.2486897 3.836458 -0.91894394 -4.299079 1.0734634 8.05047 -0.3151028 -2.7151787 -2.5207458 7.538898 -0.21855344 -7.878721 5.4854956 -2.8119097 -0.01359446 11.102594 -3.5724962 -2.1913388 -3.868225 -3.8305879 -4.090438 -1.1243246 -4.0483637 1.1685084 -1.3282725 5.250968 -10.085214 2.0558975 3.7022226 -0.6809258 5.045806 -2.2395785 -1.9546549 10.054537 4.082508 -2.727796 9.825722 6.073051 6.731807 6.3931093 5.822065 -1.7016102 6.482105 -1.952481 -1.4685916 5.391201 -16.386936 -10.125137 -4.010374 -10.074073 1.5092546 9.734513 -7.3291373 4.214003 -4.4047647 -1.0218244 11.367194 3.030958 -7.031904 -1.6196907 3.4126801 -0.33747005 1.7326016 4.057507 0.3180733 2.0416303 -8.350402 -4.572883 -1.1448776 -0.064279854 -1.4994526 7.6016383 0.44422212 -4.751497 2.228427 1.951192 5.9697824 10.8815155 -2.409603 -7.0284534 0.9919604 3.4934258 -5.774203 0.103321075 -8.5022545 -1.5739286 -2.161255 -8.606814 6.0215015 -7.1282787 -0.39215192 -5.1944923 1.9343171 1.0339153 5.5367303 2.5781755 -2.0222523 4.141407 8.899222 15.261355 -7.954359 5.119176 4.029775 1.7249506 0.013464298 -7.0637727 -9.253067 -5.683346 9.576655 6.6578226 -2.3578534 5.4379406 -3.9390428 3.6157982 -3.9183955 2.7202075 2.4510179 8.139702 -5.6188335 3.754317 -4.7826467 0.3499415 4.4305983 -0.684997 3.8721094	4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-(3-methoxyanilino)pyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a CLK4 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a pyrazolopyridazine, an aromatic ether, a substituted aniline, a secondary amino compound and a member of pyrimidines.
71581216	8.409209 22.518574 6.067414 -14.071821 10.443644 -29.067236 -4.2391763 22.715593 -0.31597564 16.167765 19.55497 -23.707293 0.21169184 3.031465 2.9746826 -12.449122 4.5944614 6.6249104 -41.668148 12.261 -25.056705 -22.027416 -18.30529 -32.50131 -17.633142 17.639227 4.765851 26.52458 -13.914913 -18.948875 1.0910628 -5.8671775 3.6387594 21.60139 24.936117 14.511317 -3.2595255 36.79469 -2.608917 12.721661 -15.627481 -10.639907 -5.400511 -9.549686 -30.721523 -0.82912254 3.2598627 3.9000266 -3.0692863 17.650387 27.763895 4.2156553 18.434435 17.84085 23.63428 -14.443422 4.4257126 -2.998382 -6.013198 -15.852628 1.4818896 -25.00101 11.793753 30.788012 3.1275327 -0.77714574 3.218161 0.7627654 9.012418 1.7371761 0.09824475 4.20518 -24.990013 17.446842 -2.5627508 2.9753637 -18.259367 15.451375 6.688836 7.575568 -16.686102 -12.388025 -0.21081553 17.259245 4.9257545 -2.8431342 16.064749 10.005393 29.52083 -17.535698 -1.0300945 7.6001925 14.938458 2.6459014 -4.8583937 -2.9855292 16.197119 -3.8897483 12.518762 13.42014 16.638893 15.037418 -17.59682 -2.3964908 -12.433892 4.346959 4.2313857 1.9165386 12.661579 33.05041 -22.490211 4.805562 -21.353657 -3.9666758 15.423643 -4.2669187 -3.4981108 6.5079293 19.631472 25.279627 30.910265 3.888454 -34.47401 -1.8814293 15.1594515 -38.324615 35.804222 26.442736 -1.5292257 27.328905 26.844534 -8.887394 -21.770271 24.45658 34.41516 -2.90167 14.3223505 4.3202744 42.31938 14.750774 -9.984808 -3.283931 4.92828 22.491863 39.805935 -40.201317 -13.927117 39.0273 -32.970493 6.0006123 20.94043 0.27277595 -29.736603 7.2984786 -15.71694 11.408383 27.019081 32.764683 41.147926 -12.2627735 -25.316217 3.6230574 -29.398155 -18.629744 17.744688 -8.788359 36.01791 23.657013 -20.525068 6.8835983 11.439813 21.519281 10.808768 -5.481459 -1.4587402 -7.1692863 40.57211 14.730717 -18.41291 -20.249859 3.7420363 -1.1653645 -12.395981 -0.43732515 24.629667 8.056681 -5.028478 -3.8426635 9.078419 9.901643 18.608969 26.20977 -0.7325998 -5.519429 -6.7561116 9.373753 3.0373166 5.89293 4.3371687 -0.40890646 -18.233377 -12.136105 16.577763 19.463343 4.9102345 -8.18489 3.5368598 -2.7404764 11.024692 13.532187 -1.056617 3.0717423 7.9579425 -8.704736 1.9112855 10.456127 -15.899058 5.8489423 22.969297 -6.1945205 -7.9679832 -0.41957042 -14.794488 13.707765 -38.51794 -6.675053 -11.882149 2.114042 -7.193975 7.818505 -0.9140768 14.408683 -15.201395 -10.571726 -0.9519827 2.8348994 31.354256 -2.730482 -8.730683 -2.4526415 4.848108 -4.5204678 2.1777778 -7.742681 15.414795 2.1862803 5.369051 -12.551911 -8.782444 7.836499 21.453354 6.1791897 2.920735 3.108004 -1.5922234 4.6531153 11.247913 -29.949915 -14.298064 -9.026482 -2.0655322 -17.279915 -4.609196 -8.02448 13.222471 -4.6768584 8.947486 -6.971806 17.55738 -10.540226 -7.7859225 0.9439187 15.133293 1.4196222 20.932737 19.317472 -10.041199 -19.046495 8.585788 -3.70786 -5.2311926 -8.140124 -11.456858 -3.7482653 21.613358 -4.8754735 2.8644757 -6.7164683 16.645147 1.1956049 24.298351 -1.4608974 20.6393 -4.672992 7.141571 -25.962421 6.880189 7.0584354 12.364014 14.423557	3-oxotriacontanoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotriacontanoic acid (3-oxomelissic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a triacontanoic acid. It is a conjugate acid of a 3-oxotriacontanoyl-CoA(4-).
49801838	3.5945258 8.019811 -0.6873239 -6.4297895 0.3416635 -7.6371517 -13.630452 4.2378917 -4.0146327 3.7178257 11.361808 -8.89575 0.1837168 13.660341 3.7176998 -2.365496 7.68438 2.4098895 -10.317718 9.748229 -7.2191677 -0.6163721 -7.363657 -10.73624 -4.6894693 -2.2674284 -2.2683678 13.036247 -5.1891136 -4.3508873 2.5934439 2.0175261 3.8234591 6.7671127 3.7816908 2.6271348 2.839895 5.8353963 0.6232726 -3.2500837 -5.0113344 4.0342135 6.827876 -2.3241005 0.08233094 -4.590196 10.482638 -7.9393315 -1.7112305 2.0661154 9.81183 -2.3136702 4.0781336 2.7761068 -2.5905528 2.32973 -3.5139337 -3.078384 -8.16304 -0.13726446 0.036155924 -4.308488 -5.113203 9.719869 -1.4176004 0.34815368 -2.0771985 -1.2393601 0.11998862 3.9614184 -2.2364473 -0.47122917 -1.7623856 1.971611 -2.4596293 -1.1993212 -6.500115 14.949945 9.493722 9.51365 -2.3521392 -6.749363 3.5170696 5.065193 0.5939766 -5.126258 2.7708144 -1.8669889 16.708344 -8.157912 -2.692236 -7.8915267 -2.362636 0.41219372 -1.7381809 2.5979059 -2.113166 -3.108452 -6.4767895 2.4729276 -0.84674716 -8.126991 -8.705644 -4.0428853 7.2046404 4.5111094 0.64389217 -9.433067 -2.4312499 9.5173025 -3.952113 -1.9106389 -4.492514 -3.5730112 13.526126 -8.771582 1.6107435 2.7090704 6.466485 8.836555 1.7482713 0.020327162 -7.775686 -0.8805157 12.231402 -12.678682 11.466666 9.047448 -0.78150433 4.201401 4.414079 1.4287302 -14.595133 8.10069 13.82863 6.1377587 0.49664295 -3.6588843 6.074524 8.077112 -2.3601313 0.36028093 2.623522 5.525852 11.628786 -8.052404 -5.7669826 8.913622 -7.8761077 2.5578666 10.109206 -2.8518362 -8.879582 0.65226567 -3.155407 0.8922278 4.526576 3.7814155 6.017154 -9.264165 -6.699933 -2.9533112 -9.746196 -3.1665974 3.612977 -7.2838845 19.06867 7.2139754 -5.1223288 -2.7519186 0.95518297 -2.2254143 9.540094 -2.3882918 3.3642802 -3.7520425 3.9509742 1.8602685 -8.366607 2.9211118 6.4906154 0.47605735 -7.3981752 -0.57142055 6.341133 0.4261072 -5.7163134 4.332665 -3.078255 0.58510363 12.930061 -4.3979588 0.42719886 -3.751691 -4.226002 -1.6643503 2.3010576 -1.8001982 1.6825393 1.2615137 4.2920504 -7.780626 1.1059272 4.03073 2.7180629 4.7238283 2.204813 -0.08190936 6.1534066 7.2251854 -1.1468605 4.9027896 2.5841117 3.2853267 7.189754 5.2117515 -1.6777864 1.1367342 -3.9222908 -0.5506971 7.4639955 -15.283798 -9.661524 -5.7722263 -9.244013 -1.5811356 9.04731 -5.793309 2.2327232 -2.0055635 -0.752789 8.577304 3.8904676 -3.826017 -1.8287532 3.9352405 -2.2943542 3.622648 -0.07732744 -0.85218126 1.9119956 -10.412225 -8.864322 0.38371086 -3.8243222 -4.465912 7.2672157 1.8865589 -9.106457 0.5353015 3.56374 6.5232472 10.319785 -2.1399834 -6.7852197 2.8740418 5.22699 -9.967227 0.73323625 -10.1195545 -5.172331 -3.2184005 -8.161998 5.858194 -9.940444 -4.0998225 -6.203974 1.2983056 3.4038396 6.746976 1.3381591 -1.9951417 0.6587501 11.225803 19.080902 -7.301617 1.8015612 2.153108 -4.401691 -1.3914617 -11.363863 -11.094259 -8.179568 9.0807 3.6340067 -5.608395 2.9108195 -3.2655525 6.9632354 -0.75090355 4.549338 0.24014705 15.017162 -2.7820013 4.1748853 -9.604966 1.3576188 -0.20352852 0.46465158 7.173088	AZD1979 is a carboxamide resulting from the formal condensation of the carboxy group of 5-(p-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylic acid with the amino group of 3-phenoxyazetidine and in which the phenoxy group has been substituted at the para- position by a 2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl group. It is a melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is an azaspiro compound, an oxaspiro compound, an oxadiazole, a N-acylazetidine, a member of oxetanes, an aromatic ether and a carboxamide. It is a conjugate base of an AZD1979(1+).
6603933	-0.9392541 1.1379993 -1.3871725 -1.2582206 -0.37304366 -2.577006 0.175404 1.3653005 -1.4444064 0.4305541 1.3844497 -4.231193 0.30164233 0.052690614 -1.0273912 -1.1092682 -1.0892098 -0.36830166 -4.3792224 2.2796962 -2.7448046 -2.175029 -1.8814617 -2.2146559 -1.2102399 1.4866841 -0.43215546 0.44520953 -1.2940774 -2.5518756 0.26675743 -0.783008 1.3251898 2.4600298 1.8596635 1.2321339 -1.2265171 1.8754386 1.069979 2.7152162 -1.0999101 -0.18784504 -1.5230366 0.15390883 -3.2894497 0.9663557 -0.1756655 0.61415315 -1.6066768 1.6588056 1.4885452 0.50104785 -0.4308618 1.2356253 1.5199059 0.31662592 0.61908835 0.3345049 -0.35416698 -1.7231392 -1.0002035 -2.2554455 3.0440469 3.3518963 -2.5588849 1.8999183 1.0794914 1.426068 -1.0698817 1.057869 0.96087235 2.2908115 -2.7681746 -0.6619673 -1.3720063 0.008527622 -0.9124356 -0.36673838 -0.19156022 2.2913532 -2.23805 -0.74603134 -0.5954067 2.400598 1.1542757 -1.6776496 0.287782 1.5249981 1.4275951 0.5026468 -0.93189585 -0.10262339 -0.53702354 1.4317054 -0.7126794 0.9668403 0.6764781 -0.77695554 -1.3657491 0.32945058 2.068676 0.9317726 -1.0621461 -0.9449217 -0.78357875 -1.3941563 0.05290687 1.1778483 -0.59419996 0.8242994 -0.54270774 -1.3079225 -2.2034423 -0.26843077 -0.25421408 -0.47481054 1.6625953 1.1003261 1.4948523 2.0614133 0.25775468 -0.031410597 -2.5435798 -0.061643794 0.13571022 -1.0143764 3.2818248 2.6654322 -0.39819613 -0.5452673 3.132027 0.43118376 -1.4757215 1.223584 2.2133138 -0.67560756 -0.5579115 0.4052852 4.57058 -0.6206425 -0.7551893 0.39678118 1.2815397 1.9532474 3.6633022 -3.4583583 -1.7173402 2.3035603 -2.2662218 0.87370396 0.43051457 -0.5232442 -2.906437 0.7340794 0.16193794 0.9830413 2.7784307 2.0008993 1.6449752 -0.44741344 -1.4008728 0.4649661 -0.86592776 -1.8515862 0.3908326 -2.7749817 3.848154 1.6594249 -0.1495325 -0.07969323 -0.89915293 1.2043008 0.9736717 -0.30416274 -0.1502685 -0.8091618 5.1774592 1.691048 -2.4087265 -3.9866571 1.8294761 -1.2349181 -2.0089483 -0.53976065 3.4588275 1.5845032 -1.806855 -0.94205296 2.1087847 1.025419 3.534188 2.8277066 1.0686901 -2.5830648 -1.0508741 0.8740248 0.21727908 0.7594159 1.0742031 -1.5120282 -2.2602007 -0.4008561 1.1674094 0.41348067 -0.16934624 -0.5965261 1.2544758 -0.016507348 1.9340653 1.208812 0.79629993 1.0988669 0.08590347 0.62621826 1.7715293 1.3002423 -1.9790748 0.58771324 2.27182 -0.09095041 -0.99704695 1.008897 -1.6545466 1.4306564 -4.4327316 0.2071828 -2.5878873 -0.21553898 -2.6399605 2.200677 -0.4880736 2.5805671 -2.252071 -1.7855144 1.4294095 1.0279236 1.3514061 -0.3634159 -0.25594905 -0.8382429 0.53261214 0.06801361 0.5466337 -0.048295915 -0.12739474 -1.6926776 -0.75529957 -0.9827837 -1.7330647 0.64223135 1.9966347 1.5441248 -0.4970583 2.123042 -1.0374575 0.74063987 2.146427 -3.0314586 0.72491854 0.42161822 -0.37598222 -2.1325727 -0.39183635 -0.64686865 1.3816401 0.29943365 3.294134 0.85032797 2.2795525 -1.2398751 -1.4701985 0.55185807 1.4223462 1.3366437 2.3250928 -0.71477216 -0.24347988 0.09804988 -0.7772523 -1.3085004 -1.9926839 -1.124872 -0.64551264 0.53462434 2.9243627 -1.1290699 0.45080394 0.68156725 1.3938552 -0.49031216 4.3727584 -1.473948 1.2901832 -2.077882 -1.3257138 -2.427965 -0.4931323 0.98521245 2.0845835 0.7566436	Se-methyl-D-selenocysteine is a D-alpha-amino acid compound having methylselanylmethyl as the side-chain. It is a Se-methylselenocysteine and a D-alpha-amino acid. It is a conjugate base of a Se-methyl-D-selenocysteinium. It is a conjugate acid of a Se-methyl-D-selenocysteinate. It is an enantiomer of a Se-methyl-L-selenocysteine.
11957475	-1.0406083 11.308851 -3.1295357 -5.3872004 1.0184071 -8.099194 -15.754802 3.8549216 -10.159448 2.3431344 8.412539 -7.890525 -1.8582042 10.164869 2.3664346 -0.6979709 3.379163 2.441454 -10.583115 6.6613574 -8.515003 2.3323388 -3.59634 -10.042783 0.6571405 -1.1927172 -2.362823 10.530338 -3.529553 -6.9427533 -2.1198032 -3.3729112 2.310714 4.282083 -1.01105 4.9643073 6.291389 2.8203812 -3.6013088 -1.5663855 -8.238653 -0.14281262 6.014049 -3.0249102 -5.1124005 -2.6536095 10.372408 -8.040161 -2.3265133 1.8765322 9.353159 1.5207256 3.2948596 -1.2260306 -6.183637 -0.16729115 -3.8055832 -4.5500555 -8.583913 -0.15426561 1.0945191 -1.0375847 0.44490832 6.3666472 -0.10439351 3.6834993 -2.998844 -0.70097476 -2.3064902 3.8506856 -0.37189132 6.636184 -1.6152765 0.5022026 -2.5282094 -0.4840692 0.16395639 11.070493 8.053976 10.950958 0.6980337 -6.2720065 3.2087996 2.0787044 -2.2374814 -7.0575247 5.146107 -1.5049051 14.841956 -2.438445 -1.6523118 -12.177511 -2.1195445 2.4247096 -1.5977075 6.696826 -7.585547 0.3157305 -11.873563 2.0388136 -2.6626763 -4.9062643 -7.8164444 -5.160097 4.36161 1.635176 -1.1128849 -3.8621874 0.20754609 2.9651046 -1.391 -9.478065 -6.3371043 -2.8387513 11.738366 -6.752973 2.5682595 2.9595656 0.8264919 6.402676 -0.85130745 -2.3904932 -8.398473 0.7562016 9.890686 -8.225315 6.1878705 10.034342 2.9035473 0.5541949 6.528373 -0.46897796 -13.850387 6.1582994 8.282026 3.2844787 -4.288015 -6.2449126 0.11556773 2.3488941 -3.5457995 0.14615601 3.7239609 4.6396794 13.500367 -7.410788 -3.3941417 4.928297 -7.13977 2.6561568 12.062675 -8.614691 -12.361532 1.8946587 -1.8377048 0.44672748 3.5331109 0.103408396 1.5278918 -9.019516 -0.47024575 -3.561221 -10.522173 -4.8715606 2.79437 -5.2585936 17.45418 4.2893047 -2.1222155 -4.3249817 -3.9156992 -4.2918353 9.386185 -2.7009661 5.651346 -4.6675663 4.93776 -0.64673877 -11.515653 -1.5353851 10.871098 0.7190993 -6.8645387 -0.07726936 7.303351 1.894925 -7.6734734 5.660749 -3.2360609 2.1570632 12.175677 -3.8451703 0.15326181 -5.028363 -8.502441 -2.5209243 3.4881349 -0.88690627 -1.4176208 -0.53115577 5.541586 -10.94957 2.7621381 2.2108207 4.9128065 2.5991857 2.5610812 -4.7434 6.76767 4.825816 1.8720466 7.499073 2.0279014 4.4657125 7.0988164 0.46548676 -2.9668477 1.0316944 -3.3263388 -3.2105994 7.7088513 -13.962658 -7.108936 -8.57118 -11.582375 -0.2999616 6.3788676 -5.778442 -0.013877217 -1.4445723 1.9978682 9.705617 4.9871984 -0.8665793 -0.5330647 -0.31303275 -3.8017526 2.2293797 0.6884173 -1.6494962 0.17968926 -9.632901 -7.2650833 0.5959762 -3.4516842 -3.5818694 3.1228192 1.0160978 -9.25251 4.16088 6.8371515 10.811349 9.345604 -1.9000046 -7.920376 0.49342746 5.8931804 -4.6398587 -0.07930543 -9.10531 -2.597804 -0.98124593 -7.8154593 5.9383845 -8.629774 -3.4793937 -5.608768 -0.24128026 2.64061 6.93254 2.2492564 -3.7395065 -1.7272916 9.139866 17.243872 -7.1821346 0.9269948 4.625671 -5.9368367 -1.5295575 -11.858395 -9.514096 -7.85057 8.9606 5.4840245 -1.6115828 5.200159 -1.4369473 4.697073 -2.3596935 0.9822555 1.0493265 10.625722 -7.676125 3.0770657 -6.68539 0.27398562 1.4331669 -0.7213172 4.8037295	3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol hydrochloride is a hydrochloride that is the monohydrochloride salt of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist and a prodrug. It contains a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).
49852288	2.0064754 5.5301423 -1.903311 -1.3971694 -2.8671153 -1.9144791 -5.1949644 1.2239299 -2.2126074 1.8159726 6.0047126 -3.5731554 0.57190394 7.9046817 2.1533065 -0.14611846 6.207831 2.8679128 -8.159749 3.271347 -5.11825 -2.0690873 -0.4240341 -5.61392 -3.5191822 -0.58093536 -0.5765164 8.837875 -3.099153 -2.5348105 1.155507 -2.3810222 2.387857 6.1775064 3.190155 4.283685 3.250231 2.2702415 -3.2338123 0.25252128 -2.3483188 0.53830576 -0.16782364 -5.631564 -0.37725767 -2.312489 5.938447 -2.1415615 -0.12458711 3.5502748 5.4344873 0.2778651 4.0631547 1.4597332 0.53473747 2.0557709 -0.1796996 -1.9436703 -2.724909 -1.2014221 0.81617033 -3.305831 0.56534296 4.94904 1.3655857 -1.2470925 2.2186978 0.6930518 0.09760113 2.39147 -0.26331186 3.4536042 -2.4353306 1.0508096 1.3551651 -1.189514 -4.176009 5.7714167 7.638511 6.5858874 0.16703838 -1.5603378 1.6497272 4.3487678 0.23660305 -4.764104 2.8781252 -0.888116 10.932908 -2.4496076 -1.0873753 -4.7622514 0.12939934 0.7532636 0.17233074 6.37583 0.43762946 1.642207 -1.0775964 0.99840444 0.8463442 -4.388809 -3.7508142 -2.921791 2.2196364 -0.1630988 -2.5082586 -0.90328556 1.2812903 4.571047 -3.6233227 -5.398597 -5.074503 -1.2776058 4.6165185 -1.061712 -0.08617456 -0.7079158 1.6179217 4.3298264 2.6071649 -0.29172027 -4.756266 -1.5471545 5.273992 -8.011722 7.090576 5.6875086 0.04662644 6.6479416 4.935821 -1.9278314 -7.036608 1.6095595 5.8045974 1.8260885 -0.03017819 1.0625993 3.77627 3.6983678 -6.042645 -3.3290257 -0.12382735 4.580025 6.6482763 -7.2859693 -2.0119781 4.1349444 -4.699455 2.1788676 2.5855744 -2.6790693 -12.09227 2.5012748 -1.4607183 -0.38842997 3.7266545 2.3887265 2.9908924 -4.2493634 -0.89582145 1.6011487 -6.194301 -4.256222 2.3047028 -0.81617165 6.495306 4.6393657 -2.7212498 -2.5444021 0.14085108 3.4695785 2.8724859 -2.2149415 1.2137495 -2.18623 3.8860078 4.942791 -4.037081 -0.03444618 4.608065 -1.6069558 -4.1032786 -1.4010721 3.4171157 -2.3661625 -3.581638 4.4169946 1.337354 2.60196 3.7142732 3.3083687 0.87611353 -2.190478 -1.5401248 1.0158038 2.3676376 -2.7405136 -0.37693816 0.6426526 0.7848913 -5.1573014 3.6026795 3.031991 -0.10427719 1.5614413 -1.6104286 -2.4071329 3.3605087 2.408594 1.2758813 4.1146436 1.5352021 0.15992826 3.1854396 1.5228132 -1.1482878 1.927691 1.1936249 -0.12168068 5.124298 -5.921817 -3.1122918 -1.8359162 -8.858595 -3.0576348 3.4171252 -1.5217439 0.38148874 -0.94039667 1.9531255 5.943334 2.743504 -1.9685917 1.1602573 -0.84585685 1.7795627 1.4870173 0.8454145 -2.758881 1.5537924 -3.4562957 -0.68811023 -1.6829509 1.2730192 -0.18730572 2.1255653 1.845191 -2.2871222 3.2482066 2.7400398 7.8888125 5.2044606 1.3145725 -4.7958565 -0.97103024 3.0240476 -5.474012 1.2813157 -1.9942133 -0.34683847 0.28788167 -4.076473 -1.429412 -4.9250593 -1.9095318 -0.6058227 -0.48870894 3.9120858 2.1649303 3.2158663 -3.018298 -1.1487957 6.141325 7.9177184 -3.4186757 0.25354883 1.9833342 -0.8116316 -2.4258115 -8.491067 -5.3210163 -7.656112 4.068011 7.0485935 -3.3266816 -1.1187153 -0.29921553 6.0092483 1.5387284 2.922183 1.1602745 9.71287 -5.7979326 1.1011314 -6.7792797 0.3169446 1.1824651 1.0243657 2.7621276	Carteolol hydrochloride is a hydrochloride. It has a role as an antiglaucoma drug, an antihypertensive agent, an anti-arrhythmia drug and a beta-adrenergic antagonist. It contains a carteolol(1+).
44567046	-3.6218586 3.1341984 -2.0427098 -0.0012034252 -1.5299436 -7.564645 -7.3945317 -4.087795 0.429035 0.9344422 12.021834 -10.061554 -0.13252005 19.12303 8.215767 1.6554762 6.948848 0.16255155 -13.806584 10.273815 -1.4556541 -3.563094 0.9532486 -4.8940496 -3.7354443 -0.5564091 -2.4183078 14.546036 -0.4381157 -0.70987034 5.88263 -2.1454146 5.9349008 7.15641 3.6907291 3.665719 0.37058523 2.426205 1.3540429 -4.2873616 -0.72612417 5.755779 -2.0065248 -8.651744 6.7140718 -11.419986 7.9492135 -10.251043 4.9470944 5.197416 5.9960318 -4.682368 5.0215917 4.490209 0.89276206 4.7358336 -5.1648 -1.9918289 -5.853495 -3.6701252 -4.3379574 -3.0022395 -6.603492 8.117755 1.3435867 -7.0087237 2.160645 1.3757491 1.7490058 4.6616616 1.4514887 -1.0231419 -0.45446765 2.2647662 -0.29896975 -3.9990969 -10.507283 14.189881 9.299751 9.255685 -2.4255471 -5.5880923 -1.882905 0.22017081 3.1262817 -3.478515 -5.1067786 -7.814394 15.432624 -3.3889847 -3.4406612 -4.710352 1.8395445 0.25458038 4.071745 4.225896 2.89076 1.2532591 0.3481279 -1.8458136 1.7619742 -11.707889 -8.429341 -3.9335227 3.0029814 6.111185 -0.7627581 -10.991336 2.6497586 2.773734 -4.2162623 -2.2415974 -5.7791057 -1.2631518 8.830506 -3.6925142 1.1355107 -0.8099757 2.5605686 3.9758174 5.9257812 1.5946066 -2.7206087 0.34148973 9.921751 -12.055805 9.433201 3.4070234 -8.759468 5.272722 3.0877714 2.1708245 -12.016663 4.0602436 11.774295 5.833366 0.6674983 0.22316664 3.7872407 8.744046 -6.5430365 -1.7872518 -4.12606 3.6463792 8.498714 -8.840715 -2.899917 0.6766381 -5.972959 3.464858 5.7859654 -2.2858794 -15.522742 5.015347 -2.841543 4.6606083 7.7535734 0.21726622 3.9092278 -8.951261 -9.033905 1.0716605 -3.143932 -3.0303664 9.557004 -4.5935907 11.070408 10.258434 -4.583233 -4.032109 2.903718 2.801877 4.995605 -1.6944548 1.8843838 -2.4973092 2.7416906 5.3657417 -5.3127136 1.4124854 4.1462383 0.5779981 -6.728155 -4.679111 5.938015 -5.008713 -6.601502 3.2158713 1.0752465 2.8962922 0.35154793 -2.4410417 3.4789474 -1.5367249 -4.1828322 -0.056630015 3.1351595 -6.3597918 1.5230933 0.19657564 5.256485 -4.4644585 4.8644753 4.740736 2.4249675 -0.21970114 -3.5932016 -0.21825963 3.607552 3.7659793 -4.4256544 3.8765106 -0.48750234 -3.5000448 4.0638514 2.2623599 0.040863745 5.2633677 0.075464666 -1.4107947 7.353527 -9.735754 -5.2566776 1.2211528 -6.5001554 -4.5011353 7.931648 -1.80462 1.1593119 -3.106006 5.602635 9.187391 0.5591178 -3.3365479 -0.50992763 2.0649269 -2.5747578 0.3387269 -1.8961383 -2.8737972 -1.620547 -6.2251077 -3.6493413 -1.8363614 1.364788 -0.66931975 4.634966 -0.7560951 -1.8777369 -0.38850135 -2.8654208 5.904843 7.9898405 0.20488131 -3.2409465 -0.9680982 1.309554 -7.7567186 1.2910023 -3.6354423 -4.450716 -5.542823 -4.8306284 3.634279 -6.7614193 -0.84359646 -3.3195093 1.6475648 0.68846613 5.219522 3.2990606 -5.9385967 1.8743799 9.21272 10.609536 -3.5952337 6.4362116 4.7581396 3.511354 -2.2365346 -14.297041 -6.850979 -11.589869 8.923494 8.188508 -6.657886 4.572524 -0.534278 7.054422 -0.60987484 0.9319954 0.9952347 11.443791 -3.844222 2.3585496 -5.959915 -1.5015631 -2.6746805 2.2426634 9.240308	(2S)-2'-hydroxy-7,8,3',4',5'-pentamethoxyflavan is a methoxyflavan that consists of (2S)-flavan substituted by hydroxy group at position 2' and methoxy groups at positions 7, 8, 3', 4' and 5'. Isolated from the roots of Muntingia calabura, it exhibts anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.
9547172	6.1415715 12.731693 4.2667522 -12.400288 2.1208284 -11.15749 -6.0356693 10.838632 -8.936274 8.802807 13.822212 -12.96545 4.628447 -3.7179 -2.098268 -7.6874514 1.9800206 12.4355955 -19.884594 1.061966 -8.585481 -5.9489427 -0.6042086 -21.770731 -7.636649 12.060699 0.67787373 18.452898 -11.411462 -11.030644 1.1412492 -8.457688 -2.977593 10.693842 17.125057 11.190983 -6.7145953 24.532095 -3.1954226 10.884565 -3.8919291 -14.476788 -3.1430457 -7.3970537 -19.981306 1.5564743 -2.68192 6.0351486 -2.9430342 10.351392 15.591738 7.3930607 12.122628 10.833909 9.9064245 -14.0195 0.9681773 -2.281378 -1.2864003 -7.8176174 -2.2237191 -19.86137 2.2045279 25.402653 9.38268 2.4985821 0.2524016 -3.3029466 10.962229 -4.8432765 0.9145293 -1.008261 -11.770876 10.9983015 -3.6806145 2.6541255 -5.8716264 13.564551 4.6234927 4.1791472 -11.257233 -2.4120696 0.8558742 13.295934 2.6160417 -0.30527723 7.259699 6.266624 23.61998 -13.86729 4.3349624 9.9348135 13.336687 -3.1275885 -1.2326546 -2.236759 6.53379 -1.4741584 11.77954 11.498882 11.285106 8.563829 -11.100401 -2.373305 -17.501446 8.144721 3.3907247 0.15955244 8.005967 17.787966 -9.291723 7.1551414 -17.26171 -3.5712624 1.9410493 0.984425 -6.662051 7.215566 12.235728 16.744217 23.329226 5.3708763 -10.744612 -0.58442694 10.110829 -30.682104 16.32526 23.2732 0.34214896 16.194813 21.498623 -12.068457 -9.143039 9.552726 17.045746 -5.5473785 9.243351 5.3371596 25.947592 3.7739527 -11.28353 1.7125062 0.13681465 8.985293 21.411196 -30.472141 -8.582081 21.94721 -18.15968 2.4859874 5.857995 0.14054272 -16.715826 4.651792 -8.67939 7.736712 11.464564 21.221449 30.267332 -4.350853 -21.61554 5.7999682 -11.770719 -13.316395 14.584294 0.2515063 12.917552 17.834812 -11.487925 13.206797 9.621659 17.021616 -1.3783019 2.635489 -5.0709033 -1.252052 27.15781 9.004878 -19.334503 -20.252499 1.7336521 2.8834887 -9.196433 2.3238053 14.252194 8.675795 -3.1050646 0.4485784 9.402634 14.462195 3.849228 25.930996 -1.9842472 -2.857677 0.20246965 4.2187157 6.2868395 11.807806 7.3243036 3.6209688 -13.435342 -1.3005444 8.450765 6.6961823 5.027333 -11.365749 1.681031 -0.152699 2.4918544 3.465062 -8.467232 -0.22474065 9.521163 -17.670269 1.3553846 -2.7024229 -9.942608 -3.891299 20.013258 -6.161768 -8.219345 12.661198 -11.07892 10.750658 -33.66946 4.175997 -11.240448 1.2951834 -11.652841 11.604546 3.8728507 5.530466 -9.326504 -9.710742 2.025533 1.1181518 23.356684 -2.4207773 -10.458279 -2.3053699 -2.4706647 -3.7256281 5.808842 -5.4776773 6.161775 6.146057 1.8362685 -4.059532 -6.155924 16.420809 12.46621 -1.943832 -2.442702 2.2379956 4.4607687 -5.4545546 12.75356 -15.321687 -12.589666 -7.15431 4.1585665 -11.07683 -1.9273596 -8.07079 11.702937 -0.569246 3.1693482 -10.952392 13.890823 -7.826475 -9.558616 -5.6366973 3.954799 2.2767053 3.1643836 24.853857 -7.595207 -10.123962 13.82611 -7.475893 -8.478987 -0.20114589 -8.050279 -3.597135 16.036373 7.9513927 4.299432 -6.597312 12.48185 10.6469 14.972174 2.9204323 11.7793255 -2.0329509 8.39913 -11.043778 8.135162 1.0473735 7.1266966 10.073556	Dioleoyl phosphatidic acid is a phosphatidic acid in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of a dioleoylphosphatidate(2-).
25245217	0.32116014 1.1821635 0.64732325 -1.1893393 -1.3209289 -4.8073564 -0.51324934 2.6519392 -0.9563148 2.8799655 3.420611 -2.5712972 -0.7046517 -1.0539403 0.44249204 -3.8964841 -1.493305 -0.32945162 -3.4770412 1.7835773 -4.1178207 -3.4405568 -1.788829 -2.9118044 -0.76723075 0.50198627 1.8676697 1.774323 -3.5510304 -2.5141246 -3.262021 -2.820106 -0.52212626 2.9105 0.50727427 2.3630998 -0.9682176 3.091607 -0.50042665 3.3494473 -1.8462014 -0.35426566 1.7102157 1.6630772 -2.9757078 1.5953801 1.9766124 -1.0373349 -3.2811894 1.3092898 3.3925314 1.251459 2.6636198 3.0300148 0.9011657 1.5576131 -0.63873553 -0.574621 -1.1966143 -0.9816654 1.7244511 -0.38088277 -0.43400604 -0.8675991 -2.953948 1.5689485 2.1091027 0.6467947 1.4550986 0.07275951 2.4950163 0.4999553 -2.149157 -1.0507503 -2.1039896 -2.9792404 -3.1573315 0.6509077 2.0705168 2.8561733 -0.57085276 -3.6809437 -1.8022745 1.0334537 1.1064296 -1.2752569 -2.4237173 3.0959387 1.2085862 1.2460258 -0.093009196 0.9232745 -1.8470614 2.554963 -1.7548778 1.5159792 3.9725978 -2.2739182 -2.1366522 0.64938307 -0.83372056 -0.018105641 -2.9680908 -0.22808047 -1.411676 -1.1778971 -2.0252964 -2.3463361 1.0000403 1.8231678 -3.9866343 -0.38513333 -1.0519931 -0.68964887 1.8513955 1.4268023 1.7700328 0.545344 -0.67393446 3.7853878 2.8184342 -1.3707428 -2.7030904 -3.131637 0.5845065 -1.4384038 3.9858072 1.2783108 0.959144 1.4692297 2.8571618 -1.1174862 -1.7919436 2.1786447 1.0066069 0.23558101 2.9816742 -1.2367789 3.9475145 1.0005703 -1.3373212 -0.4027359 -0.46226555 1.730375 5.111913 -2.1083708 -1.4352072 2.9801865 1.2150843 -0.20320038 1.4256179 -1.546957 -0.16851424 -2.8652492 0.8518214 0.59522533 3.3044028 -0.17753972 1.7605675 0.60832155 -3.13016 1.2509377 -2.0959914 -0.269487 0.8084793 -3.823635 2.8613377 1.0677879 -3.7302096 0.31058788 1.6650951 1.6707704 2.1587734 0.05161783 0.39433852 0.25584975 4.0401044 4.652449 0.07567423 -3.0657945 1.904247 2.35994 -2.8782125 0.6079442 0.2714744 0.7533183 -1.9511352 1.7727426 1.1426603 1.0233471 3.684257 4.5095134 2.293633 0.77434707 -2.8976743 -0.5458411 3.270379 1.5466042 -0.6242654 -1.301388 -4.191838 -3.8965938 2.5590668 4.440152 -0.035965487 0.33684778 1.5165758 1.0550141 2.558568 3.794465 -1.261336 0.16395634 -0.27788478 0.25484976 3.0627332 -1.0729413 -2.0453482 -2.5109646 -0.033768922 0.09348493 -0.6423167 1.1905739 -3.4060583 1.7488934 -2.8699129 -1.9782095 0.91317207 1.8702661 -0.75670063 0.6483501 0.24797666 3.3897429 -1.852834 0.26151592 1.1058134 0.0026826859 2.457493 -1.2223637 -1.6537057 -0.85227346 1.8370868 -0.55270904 -1.5559016 -0.5362408 0.31084967 -1.3315905 2.620403 0.52343154 -1.8008089 -0.48266873 2.1903803 2.189464 0.15445662 0.69822085 -2.5435338 -0.39629635 1.5232503 -1.7304133 0.9666337 -1.9608607 1.8101588 -3.1957626 0.97323173 -0.18300238 -0.5828334 -0.80354476 0.31262535 1.6195853 1.6062154 0.23359995 -0.15035567 0.43982825 2.3704345 5.0035734 3.4311771 -0.52118015 1.1248006 -1.5558277 -0.011110887 -1.2771662 -2.3415394 -0.49489218 -1.2395682 -0.07900418 4.2352614 -2.325114 2.4355218 0.39404514 2.4639182 0.77989525 6.7040305 -1.0997598 2.4867706 -1.3700434 -0.12901308 -2.0871544 -0.633477 0.451007 4.228342 1.6797105	3-sulfonatopyruvate(2-) is an organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a 3-sulfopyruvic acid.
441460	0.97800004 4.241672 0.6792299 -6.004771 0.41183725 -5.5731635 -2.41018 5.4413686 -4.6363435 2.6565835 3.7606325 -9.710284 0.03837961 -1.3356152 -1.6852698 -3.6517923 -1.6160423 2.3277144 -8.652102 0.6938074 -6.0695567 -4.8693085 -0.622625 -11.364473 -2.0462387 6.7427316 1.2532097 6.411112 -5.287896 -6.7724533 0.32694203 -4.4625454 -0.5593835 6.6101465 5.519901 5.877742 -4.4406443 11.2665415 -3.1649446 6.9506097 -3.4297204 -6.3441434 -0.48936498 -2.1171978 -9.220783 0.70155895 -2.1827018 3.672727 -1.061239 6.950344 5.8022485 2.857005 4.624539 5.849663 4.274246 -4.6101913 2.9471033 -0.41656464 0.21168455 -3.0121841 -1.2863269 -10.276289 3.2423604 10.956231 3.3835297 0.47416967 0.7378164 -0.993265 1.2599678 -0.9310632 0.9012294 0.51650953 -4.559754 4.6312666 -2.704253 0.046610907 -1.2903901 4.6012874 1.312269 1.2743759 -6.1463566 -3.109937 0.75744957 5.870139 2.692498 -2.7485578 3.496569 3.6067092 10.222052 -3.6917562 1.5021472 3.5525663 4.0119395 -0.18457508 2.1272361 1.4356704 0.38591546 -0.21553762 2.3835156 5.1343617 4.4753513 3.6206894 -5.3180876 -2.789969 -5.6920104 3.0132723 -1.0893373 3.4151502 1.8585982 7.119063 -4.063295 2.78855 -7.3331075 -1.8105266 1.3124406 -1.9738861 -1.2823555 4.0596704 5.0097847 8.502104 8.265005 4.42783 -7.055034 -0.41390127 1.8663714 -9.296443 6.043763 9.72267 -0.94965386 3.8599021 9.460338 -3.6254973 -4.201169 3.3986242 6.370976 -2.84237 2.152361 2.5187 13.565175 -1.3349683 -5.9749174 0.57747734 0.6047478 5.3246737 9.457256 -12.875161 -4.0844455 7.5891643 -5.840668 2.236257 1.875834 -0.6200893 -8.073279 3.3253696 -2.9159188 2.436945 6.197346 8.828077 12.185779 -0.6433623 -8.955986 1.7401135 -4.411209 -6.5257764 5.233574 0.5647285 6.9726005 6.053008 -3.53407 6.497927 2.8013134 8.528547 -0.24908206 0.16036335 -2.983636 -0.16271873 12.406722 6.6375217 -10.163265 -12.070524 0.9215776 -0.33368146 -5.8027706 2.822476 7.111872 3.7247028 -1.8382423 0.48648775 5.319153 8.04631 3.0998068 10.517439 -2.5340328 -1.6505564 -0.044128437 2.0547254 1.5235122 5.948108 3.534753 0.13180202 -5.3194466 0.6436584 3.3811097 3.4677289 2.0792744 -6.243756 0.118784204 0.3900078 1.0868683 1.1656785 -0.8796104 -0.43718067 3.6099703 -6.413965 0.98229146 -0.07769572 -6.797211 -1.6650482 7.8214498 -3.8777478 -3.0926638 4.4521313 -3.8711317 4.9077024 -14.922327 1.4051497 -4.5635324 2.0536497 -6.5179114 6.6846585 0.21579993 1.3868556 -5.157491 -3.393211 2.167099 -0.92065656 8.89767 0.6709425 -4.6381736 -0.06490622 -1.0837272 -2.504693 2.2039237 -1.797804 4.8817925 1.9266121 0.92867184 -2.646101 -4.1628466 5.055535 6.57315 -0.24405521 -1.3820301 3.930702 0.62103105 -2.8130128 5.757242 -5.5077214 -5.8014956 -2.6274374 2.2662487 -5.3615828 -0.87146086 -2.9870586 3.7277393 1.4364885 1.7552724 -5.3750854 7.0330844 -3.7254016 -2.6643722 -3.0295997 0.12532133 1.8521899 2.951291 9.02779 -3.9704094 -3.8844793 4.623712 -2.9638433 -5.195687 0.28209424 -0.48151234 -1.680472 8.433651 2.2740555 -0.046649307 -0.17367227 6.9063263 4.1800194 7.521807 1.0970787 6.860806 -2.8401942 1.081612 -8.443671 3.2204297 -0.22198915 4.4387355 5.395264	(9S,10R)-dihydroxyoctadecanoic acid is a hydroxy fatty acid that is octadecanoic acid carrying two hydroxy substituents at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-dihydroxyoctadecanoate. It is an enantiomer of a (9R,10S)-dihydroxyoctadecanoic acid.
5460232	0.614207 1.2027123 0.13555291 -1.3670671 0.44504547 -2.423843 -1.1653756 2.0810168 -0.90955114 1.216292 0.5564528 -1.5737945 -0.6796466 -1.2546239 -1.9735848 -1.4136814 -0.091752425 0.0071130693 -2.4074764 0.36807615 -2.176145 -1.9548244 -1.8984793 -2.746908 -0.051272422 1.7584269 0.3583581 1.5159128 -0.78317523 -2.3319736 -0.9292036 -2.2145433 0.62098 2.0610416 1.1139722 0.6560446 -1.0658959 2.831855 0.0028195307 3.0422497 -1.0940945 -1.3997152 0.14073314 0.067803755 -2.9082932 0.7633678 -0.75732136 1.0346307 -0.79039484 1.1734977 1.068683 0.2875631 1.5092189 2.0839677 0.8042049 -0.54302835 1.8244383 -1.2043684 -0.48128358 -1.4341726 -0.27560693 -0.8594596 1.549449 1.4328156 -0.26559335 0.32904103 0.9476293 0.18753034 0.7757649 -0.02216816 0.9814279 1.5625677 -2.2849483 -0.30664766 -1.8557266 -0.8113203 -1.0010502 0.52591944 0.44706818 1.3077847 -1.6170654 -2.0682235 -0.9328106 1.47687 0.8436255 -0.3862978 -0.048817992 2.2327576 1.5093192 -0.26972625 -0.8103152 1.9364041 -0.6590531 0.7526765 -1.4732375 0.088400684 0.38513908 -0.45834252 0.44429776 1.0656918 1.1564896 0.53771657 -1.0482123 -0.9235045 -1.684046 0.031470153 0.50251263 -0.89884245 0.9175237 1.6191951 -1.4388388 0.15915036 -2.2029345 -0.07182866 0.9698623 -0.7111765 1.1465361 -0.123463124 0.87471515 1.6268129 2.4243145 -0.14286357 -2.270445 -0.39920658 -0.39006785 -2.2150407 1.9106632 2.25117 0.42949387 1.1649183 2.7302253 -1.3788469 -0.8478632 1.4057946 1.6235799 0.19201806 0.46918824 0.12331341 4.599362 0.5783744 -0.68393064 0.08404414 0.32677397 2.4538722 2.6995878 -3.2247057 -1.4461888 3.2670634 -2.220801 0.97007954 1.1097881 0.75641924 -1.7769008 -0.23001726 -0.9654846 0.939885 3.3808026 1.9235675 2.8247392 -0.3617798 -3.484637 0.5874078 -1.5039253 -2.126363 1.1781648 -2.1503365 2.1630638 1.5690844 -1.4510531 1.3905295 0.6347767 1.0842712 0.5994665 -0.04107195 0.27172992 -0.95563877 2.9859204 1.6693482 -1.8408113 -3.3574977 1.8631573 -0.1723237 -1.3580091 -0.008611664 2.2441225 0.8032132 -0.73497283 0.39797103 0.772249 1.9898055 2.9251902 3.1073995 -0.34690854 -0.30260035 -2.4209642 0.92080855 0.3871675 2.0812764 0.7449185 -0.89583427 -2.7411108 -1.0499167 1.4322325 2.162358 -0.1321646 -1.0598433 0.3450396 1.0224874 0.42248425 1.0021093 -0.96956044 0.16714899 0.26405895 -1.5706098 1.2001247 -0.4819423 -2.35891 -1.8921438 0.9573991 0.3484949 0.00024218857 0.79244334 -1.3095646 2.0503285 -3.9707005 -0.82800174 -0.6221682 0.36457902 -1.9576517 0.3732372 -0.4619608 0.6847832 -2.2251503 -0.81230843 0.7787567 1.1853443 3.2046342 -0.51188326 0.057920992 0.41411588 0.74153316 0.17759648 -0.092666455 0.18900377 1.6886837 -1.1918316 0.6080483 0.79355896 -0.621653 0.6904424 2.654171 0.19959502 -0.9759114 0.78133214 0.0021769553 -0.34619555 1.9957057 -2.678954 -0.35625836 -1.4670173 1.4505632 -2.0025537 0.35628262 -0.7090998 1.3154742 0.34887725 0.71904373 -0.6077758 1.9621828 -0.9549299 -1.8160925 1.1682225 2.9247258 1.5015 1.2920585 1.4839402 0.3629452 -1.2473373 -0.9917861 -0.38093972 -1.1858134 -1.1353391 -0.4853323 -1.8087296 2.5944788 -0.86650854 0.7611343 -0.084632725 1.0919925 -0.18174875 4.0522957 0.38206378 1.9353068 -0.6214427 0.2297518 -2.6884787 0.36098135 0.43377444 1.6532559 1.6947422	Gamma-aminobutyrate is an gamma-amino acid anion resulting from the deprotonation of the carboxy group of gamma-aminobutyric acid. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a gamma-aminobutyric acid.
440077	-0.33191192 1.3995508 -0.8316281 -2.142415 -0.5618006 -3.8362257 -0.015916735 1.5284364 -1.4291697 0.8410532 0.839862 -4.3101077 0.15593344 -1.0399274 -1.0524762 -1.3022581 0.06045851 -0.5309066 -4.5498514 2.4661915 -2.190568 -3.7824726 -0.81524587 -3.6824164 -0.75351864 0.96591246 0.7727682 3.12637 -1.458675 -3.426019 -0.33001035 -1.9203296 0.018410776 2.5290265 1.925968 2.4834626 -1.3174224 3.5542617 -0.08402735 3.581835 -1.7053971 0.5152461 -0.5732256 -0.58322334 -3.9931526 0.33689415 -0.07958983 0.38744697 -0.71807253 2.5116732 2.2715578 1.1813155 0.62280774 1.8232536 0.927058 -0.28079727 0.97163343 -0.5298971 0.2500589 -1.7412593 -0.5211282 -3.093167 2.4616375 3.3489156 -2.3327591 1.2569346 1.9722517 1.9214902 0.33516896 0.5343878 1.2890598 2.3549602 -3.1929455 0.22029907 -1.2689223 -0.90261537 -2.556028 1.1941922 0.90739965 3.062624 -2.4932258 -2.0103858 -1.0990746 2.6882594 2.0557995 -2.3482387 -0.61536616 1.3055292 2.7255743 -0.8269849 -1.3383073 0.6023493 0.27743006 2.140522 -0.65902734 1.2678725 0.4403059 -0.9114993 -1.1277517 -0.050377868 1.6542218 -0.28574505 -1.6109053 -2.0529833 -1.6916384 -1.0484813 -1.4662836 -0.42840993 -0.4933442 1.8015213 -1.2777337 -1.2469224 -4.085765 0.10630068 0.6336018 -0.52052736 1.6972823 2.3975167 0.28517506 2.8337336 1.3588477 -0.14050291 -2.2197754 -0.7905921 -0.004537709 -2.7477288 4.0385194 3.8682413 -1.039862 0.46108884 3.8901558 -0.7069607 -2.653937 2.2690272 2.4357224 -0.60079914 -0.94043356 0.7747392 6.342684 0.52215284 -1.0324643 -0.27596292 -1.1817675 2.2259152 3.767504 -5.180456 -1.3798665 2.5383303 -1.6041055 0.786781 0.9397767 -0.5381877 -3.2921107 0.71549344 -0.38259363 1.3081329 3.0154433 2.4560204 3.3925009 -1.550338 -3.7896295 0.53650725 -0.71644455 -2.6042342 0.41402984 -2.5455093 4.2904706 2.2983189 -1.5544416 0.716313 -0.4481869 2.486941 2.2429063 1.1713309 -0.566193 -0.36898774 5.1782637 2.9342926 -2.978457 -4.2026587 2.2446299 -1.4223367 -3.1750288 -0.06243015 3.203361 1.7228544 -2.7700584 0.6133849 1.4868425 2.5231662 3.8526297 3.5019665 1.0368438 -1.5491186 -1.1819463 0.31497216 2.3445516 1.8230948 1.3062655 -1.2794218 -3.6830368 -0.6072686 1.2509689 1.7067926 0.029440302 -1.0826817 1.3430858 0.5260196 1.6066505 1.3992989 0.6357363 -0.23456696 0.40818977 -0.98750675 1.3955829 0.34447148 -2.333667 -1.2273141 2.3624055 0.026407257 -0.87807804 2.946411 -2.4546118 2.4677765 -5.1032057 1.3620334 -1.7835263 1.9320378 -2.7197437 1.5122763 1.4177823 2.1670926 -2.789986 -2.1080124 1.1746066 0.62176573 2.6632872 -0.4000873 -1.9788822 -0.9971791 0.44013673 0.90031797 0.023041904 0.21846835 1.1958895 -1.6701865 -0.8037739 -0.19936435 -2.053577 -0.18869603 3.4736185 1.1655293 -1.393431 0.40634006 -0.9469331 -0.09979296 2.8784962 -1.688713 0.2260713 -0.5580454 0.43643808 -3.4421911 0.09198314 -0.47796488 1.2710804 1.2450842 1.6762625 -0.1139517 1.408681 -1.636293 -1.5660154 -0.04313717 2.1611905 2.1313577 2.1220224 0.4777253 -0.83552825 -1.002614 -1.0466473 -1.3055685 -2.8020134 0.38527265 0.63204324 0.071486965 1.8011734 -0.5914146 1.2629144 0.074571505 1.677222 -1.3191475 4.35272 -0.95141476 1.7016258 -2.5522618 -0.57008225 -4.1264744 0.694546 0.30541778 1.7522032 2.3410609	(5S)-5-amino-3-oxohexanoic acid is a 3-oxo monocarboxylic acid and a delta-amino acid. It derives from a hexanoic acid. It is a tautomer of a (5S)-5-amino-3-oxohexanoic acid zwitterion.
45266759	-0.7296015 2.1908715 0.25276524 -5.2420144 -0.396938 -5.805506 -0.48610616 2.7989783 -2.1561036 2.5160513 3.1706548 -4.014192 0.7687927 -4.324256 -1.3591402 -4.3836517 -1.1169358 -1.4945928 -4.4671297 1.6709732 -4.4607296 -4.7118406 -3.1038685 -5.647071 -1.3692403 2.1904576 3.988269 2.6517067 -2.161194 -5.3567314 -0.9303158 -3.6735616 0.32848075 4.2598166 2.4008954 2.9133468 -1.368531 3.9585695 1.3389003 6.603933 -2.3880587 -0.6772764 -0.90759414 -0.66559535 -5.323657 0.19513364 -0.8425132 1.7594057 -2.6041577 4.1916513 4.46288 1.0061945 1.7517936 3.5799222 4.3834205 -0.96534586 2.7552648 0.38986734 -0.9023602 -1.4858841 1.0633208 -1.0240066 3.3246455 1.2309829 -3.0923402 3.130293 3.5009813 1.1851152 0.28043306 0.3135818 1.8490369 2.9547577 -6.06275 0.15032291 -3.2834861 -0.8297936 -3.5353644 -1.2224833 0.65358764 3.2163534 -5.709892 -4.496853 -3.4864833 3.3409038 3.616935 -2.7101598 -0.5202894 3.0355015 2.4208622 0.75966024 -1.2932974 1.9330988 -0.77845645 3.8214483 -1.6449025 -0.089680985 1.7199532 -1.8670115 -1.81425 0.8538155 2.9670916 1.1007901 -3.2997599 -2.2368708 -1.1129749 -1.6317793 -1.3111402 -1.0645797 0.13213392 4.647988 -3.7991047 -1.3743285 -3.8728073 1.1103181 3.0493417 -2.1133351 2.1175191 2.435072 1.4321083 4.321693 2.9525466 -0.8505408 -2.393192 -0.9921035 1.25951 -4.804001 6.391606 6.091693 -0.3699878 2.6720853 6.0429044 0.123529255 -4.5848 5.075475 3.4111242 -1.0520704 -1.0631849 -0.55475545 9.19017 0.8408592 -0.29126203 -2.5422373 0.9460296 4.901815 5.5960336 -6.5787525 -0.97113454 4.3555408 -3.7418919 -0.019438341 0.8717162 0.41649455 -2.5409937 1.2381179 0.013119206 -0.72734493 5.562821 2.0495896 4.9694786 -1.7644293 -7.1379204 -0.026660454 -2.0603251 -4.494425 2.807529 -4.538859 5.5254574 3.5910764 -5.169752 0.88790834 -0.8831333 3.5276093 1.3375274 1.0342344 0.6703861 -2.716105 6.6558523 6.3942924 -4.936015 -7.9186544 3.895161 -1.0135853 -3.2281055 2.624699 2.3492475 1.4556811 -2.604187 0.6789761 2.5896895 3.3000486 5.0839233 5.1237173 0.86490023 -1.1821285 -3.1628604 1.2756467 2.8221188 2.3392572 1.6940365 -0.9536808 -4.622998 -2.5705464 1.3454208 4.590606 -1.5235338 -2.3249562 3.378521 2.5258856 2.2192676 3.1267982 -0.5295065 0.20067039 0.5505312 -2.1275623 2.7164135 1.9643 -4.6482425 -0.9385053 2.3083348 1.2512149 0.79339176 2.9429126 -4.172156 2.4926186 -5.936956 0.7885675 -1.0900081 1.205764 -4.089924 3.1137774 -1.5097783 1.4663066 -5.6659584 -2.2836602 2.1454337 1.956146 3.7279136 -1.1155959 -0.68286264 0.57654107 3.7269096 1.7729124 -0.6360783 -1.5455053 1.2340796 -2.5605512 0.98823935 -0.1054519 -2.2836967 1.9390749 5.54889 1.3320413 -0.25132638 3.2499003 -2.3170903 0.684463 4.5318093 -3.3076677 1.3486639 -1.8460926 1.5108433 -4.4756165 -0.50219834 -0.84474343 0.92908555 1.1847837 1.6613544 3.5841744 5.062953 -2.8280964 -2.42436 0.5321383 4.1216416 4.0202894 3.4330583 -0.849966 0.031528912 -0.13973424 -0.56798035 -0.2484633 -3.533882 -0.07009253 -0.39573967 -0.27583784 4.4647846 -0.73748124 0.6040901 0.6274029 2.3290386 -1.478476 8.119679 -1.0577714 2.8651137 -1.5411769 -0.5387738 -5.1519732 1.1208439 0.64383245 4.26805 2.237892	N-acetyl-L-citrullinate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-citrulline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-citrulline.
9281	-1.8367605 19.860723 -3.978081 -9.513618 7.8848352 -19.558447 -25.797302 9.595282 -12.163694 9.327608 23.054834 -19.409746 2.4715023 26.24462 12.533879 -9.088519 1.8021291 3.7145681 -20.957304 14.309398 -12.867474 -0.7182662 -1.6786624 -14.717706 -2.712163 -3.1898892 -6.3936296 14.835143 -7.1194034 -11.608735 -3.7091694 -1.764771 8.20344 5.8636775 -2.1823914 12.394055 8.422263 6.369512 2.779838 -1.7253184 -6.956199 4.8937154 3.427314 -6.874264 -3.135265 -5.516398 26.16228 -16.196726 -4.4633207 -0.3272251 21.704765 -1.4153848 9.161657 8.6652565 -5.517477 -2.590846 -8.375187 -14.316774 -18.654638 0.007318493 1.5413059 -1.7836989 -5.1032205 1.9140936 1.0003346 6.4084506 -3.5997188 0.6098695 -5.760632 11.286639 1.8917122 -1.6289215 -1.549804 3.7304895 -6.6796904 -4.4712243 -11.513105 18.499382 21.88568 16.122648 7.8472085 -14.090357 3.4543166 0.5168402 -5.1758256 -5.2715898 1.3758804 -5.3654847 21.879864 -4.0579515 -7.2288203 -21.972904 1.1447902 -0.5538699 2.841637 5.927002 3.4836545 -4.182606 -15.014578 3.6969893 -8.90628 -9.135437 -12.300215 -5.826936 5.2962995 3.4741309 3.5718226 -15.195753 8.223694 6.82779 -12.136515 -8.405673 -12.40069 -8.81758 18.20894 -8.045018 4.62525 1.1947143 2.7119455 16.078377 10.134421 -6.909866 -15.11702 -5.9527283 24.866346 -16.519957 15.88837 14.906644 0.41935998 3.657327 8.592861 -2.002694 -20.001661 5.1555004 16.220846 11.400208 -3.5140774 -19.88618 4.4292593 12.707313 -2.3160834 1.0238678 1.3165611 9.560488 28.655844 -13.750234 -4.8839173 9.550205 -14.28191 5.243479 28.32417 -16.490938 -30.37769 1.1132851 -7.2635245 1.0558782 6.4609985 0.68155676 1.9193377 -18.291788 -0.8498001 -1.7028687 -15.576038 -2.9303055 18.190914 -9.660842 27.90061 10.919822 -8.325266 -10.233957 5.318679 -4.919316 20.143196 -6.254168 15.284163 -7.4345703 16.203978 -0.38037905 -15.11135 3.683649 18.878883 -0.712863 -13.799876 -10.778985 9.52122 1.1219661 -22.769989 12.692404 -4.671188 -1.5708922 23.60706 -4.929084 -3.5826142 -8.150827 -19.956001 -7.0173626 6.5561266 -3.8703668 -1.4547421 -1.7650877 4.968406 -28.048643 5.2153883 7.10211 3.426001 6.7993436 1.273843 -6.318807 21.684258 12.272798 -7.424588 23.832594 7.2135124 13.097952 12.771337 4.0781994 -3.7391078 11.582233 -4.4577255 -8.756378 10.0375595 -31.24195 -18.745977 -12.385702 -16.55861 -1.2890574 27.797935 -15.849317 9.245666 -13.185892 3.2857697 27.551012 8.923775 -5.277561 -4.6307354 0.25240618 -11.975867 4.243202 5.8559327 0.23343101 3.7625856 -21.298534 -16.186111 1.4826756 -1.9951836 -6.784674 18.102907 0.52278256 -15.272712 8.179378 0.22610518 21.850615 23.9071 -6.1156125 -14.6772175 -2.0828319 9.716534 -12.682285 1.4443904 -23.839106 -1.3926486 -6.938604 -15.538684 13.707804 -18.028793 -5.1236777 -10.883211 6.6096787 2.05201 16.23695 8.815778 -3.3210628 8.941563 26.318138 32.071674 -14.956717 14.884916 13.538607 2.6779447 -1.7315862 -19.22073 -20.991652 -16.064074 20.077803 12.835503 -7.3267794 14.249512 -5.0459657 8.895148 -1.9871519 8.2325 8.238979 17.721983 -12.115979 13.375022 -7.761398 -0.24729463 3.9048438 4.333248 11.287904	Nitro blue tetrazolium dichloride is an organic chloride salt having nitro blue tetrazolium(2+) as the counterion. It contains a nitro blue tetrazolium(2+).
72144	3.4198484 2.8397326 -2.4282124 -2.729001 -2.4607522 -0.70666647 -3.357555 1.7205734 1.6419609 4.2585034 8.023598 -7.287313 -0.40497664 11.049854 3.9199715 -0.28354192 8.967191 -1.8951795 -8.646518 3.065867 -1.5592207 -7.2554526 -2.2532039 -0.59468114 -2.2973318 1.3573662 -0.012700163 10.40688 -1.2393291 -5.9488525 1.385202 1.4085605 0.18244502 5.52434 4.349293 2.0434103 -0.7806196 3.5740373 -3.2572618 -1.5871111 -2.362955 3.2748556 7.6161156 -5.82261 -0.6681888 -0.874389 3.949522 -2.059675 1.8774686 4.471109 3.8045764 -5.192831 2.8426328 1.7471354 -0.0048588067 4.4897614 -2.4035625 0.8599349 -1.610751 -0.42265365 1.9581336 -2.8245935 -1.9807425 6.350204 -3.6476202 -3.3628483 1.3885622 4.6557484 0.16883513 -0.70809567 -2.009304 0.37286666 -4.726265 -1.7046734 1.5566125 -3.2513874 -2.9285898 6.5737543 6.3495674 4.663653 0.2512945 -0.81310135 0.4388389 4.254383 0.05383089 -3.0809197 0.96461153 -4.254286 7.6220803 -4.024464 1.1368566 -1.3662238 -2.0549064 0.6859301 0.111414105 4.3002763 0.8773971 3.6856022 -4.153674 -1.5139519 -0.6159621 -9.697598 -4.9995985 1.0729654 5.115764 3.2244189 -4.097424 -7.4818673 -0.6779034 3.8304362 -5.958647 2.1925428 1.1384294 -2.6082776 5.466609 -4.1881394 1.5275168 -1.5992866 2.092323 6.3088255 2.8316708 2.6434026 -3.282675 -2.1189244 6.867511 -8.468064 6.5773625 1.0266275 -2.4080477 4.7482505 1.7166786 1.2201694 -7.14475 0.26499766 6.0498614 3.7876973 2.1298487 1.0695442 5.5563946 7.965688 -4.3370523 -1.1229633 -2.4732409 2.026848 4.4272585 -5.9566183 -4.6543736 3.0684345 -4.470444 0.041162822 -0.19213435 -2.3484201 -9.534083 1.6601912 1.3693117 -0.95531726 3.1289387 2.9219172 1.8696015 -5.3913074 -2.6058102 0.53187793 -4.766216 -2.279227 -3.3970704 -0.5015338 6.4902964 4.553507 -3.9062247 -3.0019321 0.4158147 2.527119 2.1898363 -0.17423934 -1.2338268 -2.9230742 1.2916498 5.986797 -0.9933813 2.667923 0.2576389 2.0849936 -5.324048 -1.3461618 3.176093 -0.32280338 -6.1480765 2.5146236 0.20571017 2.213313 4.432639 2.2144544 0.72127736 -3.8631387 0.021979079 -0.6426607 2.0681224 -2.5267892 0.60570675 1.4082557 2.57448 -0.9036079 2.700172 4.4659667 0.50707924 1.9994056 1.5508236 -2.309596 3.2490978 3.283792 -0.74384946 2.9461355 -3.1261647 -2.6089983 2.486272 0.19256443 0.5537754 1.6168134 -0.5575783 -0.5921624 3.15062 -5.4932003 -4.9244957 -1.264263 -2.320935 -4.886504 2.3791065 -0.41075906 1.0565058 -0.1379377 3.0115225 5.3052197 1.6312804 -2.918418 -1.3617885 1.6166254 0.063286416 0.878623 -0.480176 -5.3884254 -1.2033758 -2.064315 -3.6227212 1.5880282 -3.9467163 -2.4927301 0.9374956 3.5720477 -2.7481408 -1.8469328 -0.24859565 3.7168913 0.39030975 -0.63267356 -1.1119772 3.546628 2.5744717 -2.644603 1.4245305 -2.9037557 -1.9982668 0.15012944 -4.9717526 2.170394 -5.8904257 -1.9475116 0.7407818 -1.5922842 1.0612391 0.78578913 1.5514176 -2.3744566 -1.0590845 7.389522 5.379258 -3.9630039 1.2472653 4.0685287 -0.462405 -3.6511395 -8.290859 -4.086642 -1.3178043 3.2439377 1.4753257 -4.932884 -4.386207 1.2140142 7.4754677 2.9751112 1.9402487 -0.48241207 8.587023 0.10211283 -2.495837 -7.5783086 1.4247935 -0.9979596 0.39979878 3.8136575	Xibornol is a bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat. It has a role as an antibacterial drug. It is a member of phenols and a bridged compound. It derives from a hydride of a bornane.
24856363	2.0499904 6.206675 -2.931991 -6.0996146 1.4497597 -5.891049 -6.170592 5.5800614 -4.3829765 3.9995954 6.946139 -6.663429 0.30042005 5.1131067 2.089235 -1.6627934 5.7965655 0.058429122 -7.396617 6.3243723 -6.8892365 -4.24633 -3.6495504 -8.290093 0.00051023066 0.56904626 1.7908852 10.156524 -2.8360205 -5.9983387 1.0480908 -0.20979075 2.6912374 6.134877 1.6094558 5.5071774 2.07584 3.885513 -0.4371882 2.2153702 -4.434798 4.2857 4.3421893 -2.4358354 -1.7116023 -3.1996727 8.290904 -3.2900689 -2.4550788 5.881048 7.660557 -0.053985447 3.7002163 3.5136898 0.37529916 -0.953158 -1.3924339 -2.8071625 -3.776 0.20909792 1.6296582 -1.9421451 0.6392499 1.8238493 -3.0039155 3.0339713 0.80256915 0.51556534 0.033575837 2.3093212 -0.48372787 2.1755538 -3.586936 0.5745387 -1.8601389 -2.892419 -5.748242 5.848505 7.772703 7.3747625 -1.8761647 -5.6284103 0.445387 3.2023392 1.6883065 -5.0878267 1.7499712 -2.688702 9.6652155 -3.58457 -0.89115345 -4.3663692 -2.5209386 3.835312 -0.47890276 1.5297384 0.6436003 -2.8205605 -6.278004 0.6625525 -1.5934997 -4.8969946 -8.1736555 -1.870985 6.8636293 0.5305252 -3.629552 -6.7501383 -1.5801175 6.8129454 -5.1304126 -2.735526 -1.7270595 -0.5869562 7.734243 -6.3046503 4.758606 3.146297 1.434378 7.1014595 1.3092872 -1.2991073 -3.9352427 -1.948232 9.213902 -7.4353642 8.843555 6.6477995 -1.323917 5.171425 7.4787264 2.9598446 -11.332969 5.8839574 6.616199 1.8774459 -0.8950101 -3.2950058 5.2889404 7.2681756 -2.084805 -2.4936006 -0.986905 4.872027 6.86818 -7.465116 -3.03294 6.3984137 -7.9911003 2.0403883 6.7412157 -3.3553476 -8.62694 2.9304512 -0.028657489 -2.6360395 5.619672 1.5881871 2.982428 -8.265249 -5.703167 -3.0539646 -6.8452134 -3.6279294 3.2723463 -5.8341875 10.615249 4.6105375 -5.2488365 -4.05811 -2.4551778 -1.8998382 7.0754476 -0.70683867 0.8822923 -3.5649827 3.7877736 4.4914136 -5.3695474 0.0074681714 7.718083 1.0860109 -5.0430975 0.93576807 3.7979033 1.3327978 -4.276847 1.3262987 -0.8541837 2.3696756 8.592843 -1.1183133 1.1906676 -2.8390372 -6.318301 -1.7690562 3.3690267 0.7671135 0.70371187 0.40536502 -0.09728508 -8.792547 1.480131 5.3999 0.895359 4.0971637 1.8882138 -0.41394606 5.2980685 5.0960164 -1.3340048 5.5782084 2.1573856 0.07064955 5.422607 3.4019144 -3.3373084 -0.47158587 -1.8276135 -1.9297224 4.84782 -5.354203 -9.419742 -2.316944 -4.9215016 0.6574358 5.265853 -1.7319237 -1.0032223 -0.5291152 -1.3286774 6.1713796 0.8272797 -3.3111525 -1.699949 2.830998 -1.4450035 1.6630617 1.9401472 -1.0348513 0.58283776 -5.179151 -4.529897 0.56562144 -3.247492 -4.291119 5.442748 2.2445693 -6.039273 2.0266771 4.7613797 5.84926 5.8084726 0.8943943 -6.58682 2.833452 6.365962 -4.1266084 0.9884 -7.2098556 -1.6847961 -2.7980185 -5.9401402 2.3379462 -8.010583 -2.008428 -1.3629929 1.3145695 3.752358 3.786779 -0.15321073 -1.7192497 1.051512 7.398978 11.055278 -7.408122 0.008149028 2.2124672 -0.7832322 -0.22412744 -9.507135 -7.77843 -2.2058709 6.8171983 2.942959 -5.897641 0.54986906 -1.2266296 6.583863 -1.080839 3.2633493 -1.3275281 9.112875 -4.1431403 1.1198449 -9.661337 2.553389 0.061440468 0.5842694 8.133729	N-cyclopropyl-3-{4-[(cyclopropylmethyl)carbamoyl]phenyl}-4-methylbenzamide is a dicarboxylic acid diamide obtained by condensation of the 3- and 4'-carboxy groups of 6-methyl[1,1'-biphenyl]-3,4'-dicarboxylic acid with cyclpropylamine and cyclpropylmethylamine respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of biphenyls, a dicarboxylic acid diamide, a member of benzamides and a member of cyclopropanes.
3339	-1.625143 4.5355816 -2.1094418 -4.523844 -2.19252 -8.093226 -6.3329706 3.0244906 -3.5162954 2.0942707 7.334777 -6.0787563 2.8253162 5.685934 2.0050824 -0.7462145 4.231644 0.6845988 -11.010037 4.1775217 -6.2078204 -1.961073 2.3751438 -9.517639 -1.5054449 -3.5903108 -0.5642128 11.771341 -4.0947156 -5.2898726 -0.961608 -2.355201 3.6783593 6.7455606 0.7624791 7.1312413 5.148593 2.2378974 -0.40952173 2.1200683 -2.775611 3.462014 0.47200727 -7.8623967 -3.5881567 -4.903991 9.293468 -5.2582927 -1.6439339 4.1644974 9.230347 1.4270216 5.0880556 2.6446502 1.4326078 0.90161055 -2.9706964 -6.3799367 -4.4807205 -0.6605063 0.10436989 -2.2342985 0.24416074 4.862817 -2.0746465 2.680929 2.141124 0.36373258 0.7189269 3.483751 0.035296842 6.1364336 -4.6069684 3.4482825 -3.115994 -1.088474 -7.179402 4.0030627 7.726447 7.918906 1.8098218 -2.7130992 0.85039026 0.06554705 -1.0726265 -3.8458314 1.4469367 0.4703135 9.350743 -1.4903878 -3.3883216 -7.5690136 1.5033871 4.9935985 0.6454426 2.9916272 2.8049188 0.69347566 -6.2366004 0.54475206 -0.41210788 -2.3811994 -4.030755 -2.586738 1.0485957 0.71745944 -2.5191143 -4.160179 0.83786124 6.110284 -2.6031568 -7.5752854 -7.4822044 -3.6213472 3.1943204 -1.2773474 4.535394 3.6110735 -0.5147899 4.0473933 0.3363111 -3.7642632 -2.2672124 -2.7191901 5.426655 -6.8981977 7.6190495 7.261624 0.9091868 4.29153 6.8094563 -1.3819236 -10.399036 4.1392765 4.184962 3.674969 -3.9172478 -1.324472 3.438161 4.1012697 -4.0705943 -1.5146153 -1.2212393 2.0418377 10.296724 -12.070924 -2.4104016 3.7786698 -6.7051225 2.0296178 6.5688343 -6.558915 -11.086656 3.9648552 0.69548804 -0.2964241 2.1298149 0.8271316 2.2968805 -6.676662 -1.0409478 -0.9467723 -4.1835504 -4.12473 2.3391597 -2.959013 12.522971 7.414369 -6.480599 -3.7989516 1.0560747 1.4782172 5.557463 0.56929755 3.2391174 -6.194891 6.4305315 1.324054 -6.939284 -1.332487 8.961301 -0.4594727 -5.026811 -0.75376725 3.493948 0.7082725 -9.382136 4.4643073 -2.1238964 1.1957183 8.616314 -0.711255 0.92072654 -3.6471994 -2.363404 -2.4573548 4.633397 -1.609172 -0.48392493 -0.019911006 -1.5586557 -8.278919 2.1206648 3.6789198 0.06507461 2.1894863 0.9696818 -1.9891169 7.243708 2.7480254 -1.6196333 5.3334975 1.9036828 1.9378128 4.3422775 4.316675 -4.137125 3.7462473 2.0754378 -0.66745484 4.0461884 -7.87874 -8.805102 -2.7691205 -9.132536 1.381359 5.272908 -1.6093544 1.8296075 -1.3016249 5.713531 12.426878 0.40413752 -4.1614575 -0.60694754 1.6737639 -0.6391932 0.38187152 -0.7710082 -0.44531345 0.4852695 -0.61532784 0.2570876 0.47314692 -3.0694952 -2.5644298 4.7036552 1.3479403 -6.5026755 1.9701031 2.3122814 7.762111 5.387725 -1.7581065 -7.0282145 0.079372674 2.662354 -1.9963979 1.7577167 -3.6542654 -1.3618469 0.20058374 -5.46345 1.108859 -5.4974604 -1.0985732 -1.7937275 1.7339102 1.4106703 2.5409207 2.843717 -4.725898 1.5909808 8.156943 11.3935375 -6.793979 1.0814753 6.228697 -1.3323412 0.28580946 -10.563989 -6.1286335 -7.647936 6.9144573 2.108783 -0.70250565 3.2837691 -2.8050063 4.144021 -0.50952256 4.7575307 3.6476316 8.1125 -6.7805896 1.8968512 -6.5514503 0.5422477 4.267698 1.2544929 4.515319	Fenofibrate is a chlorobenzophenone that is (4-chlorophenyl)(phenyl)methanone substituted by a [2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl]oxy group at position 1 on the phenyl ring. It has a role as an antilipemic drug, an environmental contaminant and a xenobiotic. It is a chlorobenzophenone, a member of monochlorobenzenes, an aromatic ether and an isopropyl ester. It derives from a benzophenone.
56659551	-10.026809 10.949443 0.88727474 -6.3454943 -4.095782 -20.779902 -17.242655 -6.1612883 -1.9127052 3.2196488 23.109844 -20.886986 -0.29130805 30.708324 13.522662 5.8815494 6.7389097 -1.5925431 -34.422398 21.034271 -9.517302 -10.445123 -0.9924612 -15.305682 -9.249679 0.9109785 -4.0688972 25.795858 -1.6484215 -4.067977 12.720568 -8.360039 8.837262 13.199308 7.047733 8.593381 -2.087174 8.162162 -3.6187575 -7.187182 -7.6100783 9.67254 -6.0817823 -14.345352 8.177306 -19.114233 16.345446 -12.014418 3.693491 19.244604 15.911296 -7.9714003 9.59866 6.207458 3.8188903 4.0035877 -7.1033087 1.1694435 -11.795698 -6.5075254 -8.520144 -8.899413 -6.7029347 18.37609 2.217522 -12.96786 9.416785 1.7602413 3.6004663 3.9792795 0.9368144 5.341197 -1.4864808 5.834549 -4.0113997 -5.69757 -21.327963 27.67614 16.727757 16.734064 -4.7735176 -11.102483 -1.2994487 -1.6667742 4.5108013 -8.988457 -2.3199906 -7.461163 33.613876 -5.6311803 -6.632352 -15.285709 2.798245 1.2711004 4.4463553 10.953323 5.8257623 1.7822351 -4.7721977 -2.485948 6.3390074 -17.31639 -18.422419 -10.817762 9.802945 7.5950446 -3.030387 -14.599181 5.450554 5.7335577 -9.745846 -9.395749 -10.959062 -2.2846558 22.18977 -9.067999 -2.369028 2.3730166 6.373523 7.133133 12.223787 3.27435 -13.2141 -3.3575513 20.695444 -26.29412 18.887472 17.40553 -16.430515 5.5228496 5.2514005 3.4363916 -22.860771 6.569986 23.61874 10.274668 -1.157595 -5.097581 13.294711 13.987625 -12.122287 -1.5352 -4.3636556 8.261377 24.959171 -23.095602 -2.9571896 5.523676 -13.521351 6.998376 14.229271 -3.4905322 -31.044376 8.098038 -2.267016 11.567501 19.460638 4.073213 9.7831135 -17.784655 -16.861046 -1.8072604 -6.7782617 -8.365714 18.206776 -6.9852285 27.206339 15.605475 -8.924689 -5.458995 5.1389112 7.1187606 13.067794 -7.106906 3.3631215 -4.834816 15.829014 12.314903 -14.960769 -1.2232647 3.5589247 0.11630757 -19.493582 -5.613441 13.199084 -4.3560944 -6.645222 3.7463367 5.2030816 5.2169657 5.655877 -1.0489421 4.6023393 -1.8986738 -7.837518 1.62092 7.297845 -6.6210785 1.2053747 -3.1263757 8.743463 -6.7823997 11.074266 11.316169 9.331881 -0.6393003 -7.1913123 -2.911644 7.5785565 8.133645 -3.402616 5.17832 -3.186736 -3.8060327 4.099224 7.538156 -1.0172908 12.405069 3.304374 -7.264899 12.349441 -20.24819 -11.600974 3.9981446 -17.795341 -7.995065 12.102771 -0.90964955 -0.9399438 -4.836923 9.735411 21.729008 1.7082751 -5.3592715 -0.111245155 -0.44223824 -4.9776387 5.6269774 -7.6312776 -4.3914037 -0.370045 -10.715902 -3.6904018 -3.0747852 10.562799 -0.744259 3.60035 -3.2577493 -6.62563 3.333939 -0.027754515 13.766604 12.298427 2.3426535 -8.480304 -2.6124625 3.6520314 -17.283833 0.28460854 -3.2605104 -7.3449545 -11.392807 -5.899491 8.283784 -11.415597 -1.5438368 -4.8760386 2.098998 3.601883 7.203323 7.2901974 -11.197404 -2.415863 13.88594 30.999048 -0.50576365 12.008967 6.2294283 8.055425 0.9634299 -22.53447 -14.667187 -18.728876 19.244806 20.258549 -12.318076 4.854744 -1.8797021 16.63706 -0.90254873 3.2622328 -0.21505466 25.81793 -13.600148 6.262986 -15.607161 -5.01917 -6.79744 5.687603 15.004204	(+)-(7R,7'R,7''R,7'''R,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a neolignan and a member of phenols.
41693	3.2480283 7.600163 -1.967215 -4.7608123 0.16150111 -3.7781162 -7.8486457 2.9935238 -8.106741 5.8687057 6.0573354 -5.706632 1.1682069 7.490527 1.9865577 -3.4767604 5.250665 1.6910903 -5.800359 6.0955234 -5.1533337 -0.69523877 -4.7778063 -7.6086683 -1.9440246 1.0392265 -0.9795509 9.420363 -2.566377 -7.4809175 -0.98630154 0.40466875 -1.6269116 5.2131195 2.3823574 2.6956058 2.2507033 6.359292 -2.4295106 -0.22978671 -5.2702622 0.56686014 7.077044 -2.571064 -3.9676893 -0.88285166 6.071862 -6.6790075 -1.9388363 0.025865555 6.8555217 -0.67491955 3.2727108 1.278352 -3.8982244 0.9607642 -1.0521746 -4.024516 -5.693083 -1.2719845 1.763989 -3.879841 0.40557745 9.947547 -1.5026141 3.52262 -3.0121543 -2.9700267 0.47633922 2.0328465 -2.0388281 2.4149725 -4.70611 0.040816203 -1.1718198 -1.9205664 -1.5381011 9.512451 6.371652 7.9771276 -0.55621934 -4.1519947 1.6198713 3.8599617 -0.17434984 -3.694869 4.038885 -0.6516025 12.915671 -2.152342 -1.0708519 -3.3567255 -2.4406626 1.9771557 -2.08977 4.6475363 -3.112711 -0.87563276 -3.8520148 1.1788651 -1.7053946 -6.796678 -5.5842032 -2.663803 0.17041974 3.473275 0.1353819 -7.9794207 -1.2585366 6.0106544 -3.0194466 -3.1778514 -7.725205 -2.919334 6.363552 -3.5512621 3.3608878 3.3985047 -1.0884274 7.231378 2.4555895 -0.9842417 -5.1219954 1.0955496 8.821231 -11.546752 8.224851 6.307943 3.8477547 5.43165 8.511146 -1.6644955 -12.436411 7.3193383 7.9771895 2.6259513 -0.5587796 -2.6426451 4.0203705 3.4806566 -5.7743573 2.9798687 1.1562303 2.2051175 8.237594 -8.279204 -3.5891943 5.30956 -5.7550874 3.6639524 6.355448 -5.4623637 -7.9992495 2.2894351 -2.0132132 -1.3868654 2.9593976 2.2621756 6.3821206 -7.9736342 -3.9173193 -1.5140132 -10.153395 -3.8250818 0.27569222 -3.6679702 13.588053 5.954259 -4.0693173 -0.21470216 1.3677973 -0.11209473 6.570746 1.9417508 2.4521072 -4.1656976 5.278191 3.1520374 -10.104536 -2.0119925 7.470981 2.627142 -6.6126103 -0.52871716 6.246795 1.6242414 -6.1120453 6.065198 -3.198306 0.8584756 9.997608 0.15694453 1.7195282 -3.7563984 -2.9388237 -3.6643798 4.396293 0.8739861 0.16639401 1.9670038 2.0423565 -7.615049 1.9781452 3.6087914 3.318361 2.1833034 3.8132396 -1.0305648 3.7384734 5.4499707 -0.20652679 4.2595177 3.3035643 -0.7522608 6.4453297 0.49503508 -3.0721397 -0.8823859 -0.6305541 -0.49635786 4.8025374 -7.0852594 -6.50562 -3.5794573 -8.956966 -1.5317014 3.717519 -1.1311675 0.71711767 -0.781 2.8530798 5.104794 2.3295598 -3.3906024 0.33696866 3.2887602 -2.0488062 0.35886666 -0.3563225 -2.3689525 0.09254163 -5.011803 -5.478077 0.79505676 -4.5084367 -3.6599183 3.3257146 1.7644355 -6.683685 2.3987682 4.6237216 5.3282514 5.6308045 -1.7823449 -3.8306425 0.7896582 4.371337 -4.0441737 0.592832 -7.9363093 -2.0539107 -1.166774 -6.3572226 3.3601425 -2.5675128 -2.1702242 -2.7956476 -0.6852522 2.8423986 5.005238 -1.1421888 -1.169677 2.197839 7.1702404 11.1161995 -5.454811 -1.9098942 2.351286 -3.3457012 -2.897364 -9.262629 -6.110994 -6.3118315 4.6612988 2.932877 -1.5312896 5.7207594 -1.8964744 3.208812 -0.49531463 3.3181603 0.3726409 9.157288 -2.2907481 2.391892 -8.343214 1.2480168 1.5554051 1.6287987 5.496911	Sufentanil is an anilide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant and an intravenous anaesthetic. It is a member of piperidines, a member of thiophenes, an anilide and an ether.
91825610	-0.5599925 1.7900801 0.1662369 -4.019268 0.1705288 -7.0015955 -0.27959704 0.94689757 -2.391221 0.9694345 4.3840885 -5.566097 0.67244136 2.461283 -0.65401244 -2.1655552 -2.1998575 -0.6760595 -8.710729 2.9683769 -3.9813554 -5.958398 -0.8217506 -3.9313185 -3.4064035 1.9032915 0.5224203 6.600133 -1.5766798 -6.4679265 -0.87373686 -5.033532 -1.6785021 3.285111 3.6697354 4.3558497 -1.8636974 7.158575 1.2139947 6.5563517 -3.55354 -0.58347726 -1.9875933 -1.2312653 -7.0287714 0.5966579 2.1920457 -0.5549658 -0.36584285 1.9335246 5.651763 0.24042127 3.0606685 0.30524185 5.5887346 -1.383104 2.4317982 0.3906268 -1.4107755 -2.5661957 0.08884615 -4.919951 2.8976488 4.9586625 -3.1182728 3.5556498 3.5360746 1.0505639 2.6360948 -2.131329 0.59825563 4.4631066 -5.298086 0.9998674 -1.85801 -0.13250238 -5.9950147 1.1412994 0.50936157 5.8440304 -3.502831 -1.2869548 -1.9872588 3.7478178 2.2645485 -3.6769507 0.1290228 3.1604843 4.5323825 0.67922866 -3.0770614 0.2453433 1.1926317 1.9008452 -2.769573 3.385505 2.5592396 0.3340491 -1.1716805 0.30917397 2.4454367 -0.90064806 -1.3145844 -2.2910013 -5.510367 -1.220202 -3.18589 -3.5071251 0.5036969 5.1353836 -3.6907525 -2.8238294 -6.3594494 -0.15058568 2.4132345 3.557649 1.1284235 3.2571363 1.758347 2.2541964 4.1477847 -0.9546413 -2.3143811 -0.94093865 0.090012975 -9.269686 8.740565 9.156089 -0.9576769 2.3279016 5.2809744 -1.4396671 -5.2180753 2.25843 3.212764 1.7814538 0.10935448 0.24990739 10.016026 0.47060004 -3.3642857 0.62866634 -0.4932247 2.7689471 7.895589 -7.4706016 0.16610692 3.8665154 -2.197547 0.24032913 0.885578 -1.1103693 -8.961018 1.452678 -0.2065204 2.010784 3.0890625 3.744638 6.914642 -1.3883605 -5.149186 4.3446903 -1.0206785 -5.537287 0.9445809 -4.915423 4.752888 5.691718 -2.303826 3.0436037 2.2944717 6.2013183 1.4422185 4.767947 0.05632001 -0.72821367 9.796521 4.487818 -4.9120398 -7.327889 4.1368837 -0.10309729 -4.8881855 -2.3252547 3.4571457 1.3152852 -7.4131308 3.4526186 1.6969637 4.065561 8.065067 8.603423 1.9589355 -3.46897 -0.90406084 -1.0538343 2.6859975 3.64347 1.3073314 -0.51286125 -4.6088896 -0.46472773 1.3718193 2.322851 1.2184142 0.02601768 3.2752905 0.014904782 4.405381 3.1349409 -0.77213144 -1.1981239 -0.8302671 -1.0154432 0.304653 1.787293 -3.2972436 0.026189879 5.3551464 0.047973126 -0.6300303 3.9771833 -3.659438 1.9096873 -7.5880837 -1.1659498 -3.0241494 2.9131315 -2.45603 2.3659189 5.1256113 4.4341383 -4.2231684 -4.3307495 4.607248 1.129529 4.6134996 -1.2970428 -3.7441387 -0.6042495 -0.37785462 2.4153893 0.7744913 -1.259824 1.9709462 -2.4960108 -1.7380779 1.1431022 -2.987799 -0.5349608 3.423091 4.398185 -1.1053383 1.3893882 -0.92769253 0.37166613 3.7006097 -0.9584262 0.1250908 -0.74339134 2.812352 -4.192255 0.092588365 -2.5539925 3.3297303 2.6462688 1.7417798 -1.7161822 3.8033965 -2.3125842 -2.4619992 -0.26392683 4.3237076 5.686692 4.7720456 1.080902 0.28430814 -1.8038512 -1.4032906 -4.5199966 -3.6402798 -0.27067727 -0.8836277 1.5395286 3.4885025 1.1002128 2.9620981 -1.9505278 1.1245503 -1.5096657 8.513431 1.5175817 4.1379523 -5.18638 -0.16966835 -7.9350533 -3.0342884 2.7102666 4.060348 3.3273335	O-methylmalonyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group specified is methylmalonyl. It has a role as a metabolite. It derives from a methylmalonic acid.
54758613	-2.260564 2.3538735 0.8480367 -0.2910583 0.39013568 -12.215511 0.9097897 1.1021757 5.9920864 3.4430552 2.538319 -3.8327692 -4.402627 2.3501432 3.453109 -2.9847543 0.90712327 -4.761004 -13.026926 6.028625 -5.1547537 -8.930377 -5.7701707 -3.56415 -3.5680382 0.04960163 1.85037 3.976674 -1.7820883 -3.682883 -0.2679977 -2.054218 1.0425502 5.9497313 6.9497886 1.8210797 -3.485652 6.049951 1.0948336 -0.6259302 -4.598045 2.9726844 0.3897694 1.9471047 -3.361297 0.15649994 1.8258535 1.8532113 -2.523285 11.011237 4.663318 -0.69168335 6.7586217 3.3711014 6.7083836 0.7533836 -3.4552236 5.2482376 -2.5263412 -2.2123716 4.2421665 -3.1335037 0.63590384 1.6268098 -5.5832176 1.2363505 3.840542 2.0365474 0.59444225 -3.071778 2.2399333 0.69727343 -5.7447996 1.258626 -1.3261989 -4.2255206 -10.54725 6.3739195 2.1580153 3.1262307 -4.3915706 -5.1696057 -4.0809536 2.1334662 2.1945117 -2.0650024 2.2401106 2.5922537 5.294401 -0.5181622 -0.94892144 0.43336606 -1.5906417 3.9264522 -1.8325958 -0.627185 8.325001 -0.699672 -0.67549676 -0.7982715 2.440603 0.3830879 -8.514224 0.4458208 3.8706994 0.89856666 -1.8742691 -1.4186316 1.6665 3.0723472 -7.8434567 2.3774652 1.376688 -1.3231485 7.309027 -3.2028325 -0.88619834 3.3824625 4.0160584 6.518823 5.956215 0.51229215 -6.36645 -4.577585 4.990454 -8.896369 10.055452 3.8137088 -4.9504414 5.121832 1.1267635 2.1862497 -6.5122247 9.112672 9.400275 1.2866887 4.8318644 -2.6045942 9.017602 7.2130775 -3.856013 -0.37228858 0.8631087 1.822017 12.88517 -3.6991313 -4.2901945 9.149376 -5.1283126 -0.379108 4.837334 0.2700708 -3.7008307 0.4036848 1.367535 2.4288592 8.791912 3.6102736 9.769691 -1.5243605 -9.427555 0.5142142 -6.4887276 0.8831562 3.0425043 -3.0034726 12.882328 4.0555553 -7.701443 -0.36627972 6.1760406 6.552848 5.3825855 -0.5427614 -1.7100593 0.6110638 9.689347 9.122069 -1.2065771 -1.4473267 -4.4891443 3.9309053 -5.825162 0.51977235 0.8727267 0.10805697 0.90918565 -2.810016 2.165222 0.203648 5.18373 4.4080844 3.0490482 3.88035 -0.40876752 1.6484492 2.854922 1.4551543 0.36520523 0.41693902 -2.5486069 -4.3047147 4.44073 7.7755785 2.9666169 0.97603714 -0.10489589 0.18419164 0.84148145 5.071417 -0.6277981 -1.2772018 -3.9418473 -0.5289065 -1.540559 4.108873 -1.2544931 -1.6471039 1.439944 -2.4961917 -1.9052585 0.57533455 -3.4828215 5.2271166 -2.0496058 -5.5791783 -3.951791 2.8943293 1.952268 3.0185332 -0.15673307 3.4152718 0.6137304 1.4250083 -0.8371581 0.7457877 5.5393577 -0.67580706 -7.7863154 -3.6950371 -0.66840535 -1.093044 -0.7490328 -1.5985068 3.102935 1.404957 3.5596578 -4.2910185 -2.3444874 -1.3353586 1.5115107 3.027295 -1.5930066 2.928525 0.3978508 3.733992 0.2592044 -7.2757874 -2.3384805 0.9335988 -1.5552961 -3.7271233 1.8232334 -0.24886587 0.77975017 -2.7441733 2.7968495 4.489293 4.803125 0.56266826 0.88089937 -0.827762 1.6943078 3.8110244 8.904177 6.0061226 -0.13918158 -3.836089 5.3505087 2.3767364 -2.2436721 -1.6468489 0.16562623 2.0657969 7.483013 -6.348861 -0.169093 -2.0694366 7.572064 2.424403 6.625617 -5.0037675 9.966934 -1.8604304 1.5614641 -8.4755335 -2.303231 -1.2277063 5.991202 3.0857167	N-acetyl-beta-D-galactosamine 6-sulfate(1-) is an organosulfate oxoanion resulting from the removal of a proton from the sulfate group of N-acetyl-beta-D-galactosamine 6-sulfate. It is a conjugate base of a N-acetyl-beta-D-galactosamine 6-sulfate.
9543115	0.050157502 1.0719347 0.6874187 -2.1780534 0.24698791 -1.3493794 -0.8411973 1.702892 -1.3735014 1.2073926 1.5865786 -1.0955907 0.6815926 -1.5136676 -0.5802023 -2.155825 -0.09215054 -0.3804225 -2.3841975 0.9908484 -2.6077702 -2.6691844 -2.039663 -3.498717 -0.8611358 2.0105877 1.9531224 1.8295224 -1.2897362 -3.366605 -0.9236474 -2.6122055 0.07662526 2.9856212 1.2953558 2.152227 -0.16925482 3.812837 -0.22388618 3.0595517 -1.5863712 -1.3239558 0.24569103 -0.21344641 -2.3454597 0.3386676 0.37713495 0.1357365 -0.7126904 1.9938723 2.4140778 0.5434528 1.9723812 2.1392217 1.7529767 -0.7530818 2.0688336 -0.12342516 -0.44811404 -0.7171848 0.57325995 -0.9605259 1.4207611 1.7559397 0.1309115 0.11305785 0.95538396 -0.44633812 0.7980027 -0.4262338 0.70072424 1.5341452 -2.2939398 0.11002992 -1.6970054 -0.44346085 -1.1760652 -0.097009115 0.41154882 1.2701154 -1.6591094 -2.1493745 -1.0628865 1.4921513 0.80452055 -0.932542 -0.3937282 1.4614179 1.542153 -0.00846377 -0.95495766 1.8282285 0.44807526 1.6740034 -0.10743944 0.6098621 0.6976745 -0.21633181 0.23332725 0.91666853 1.1673276 -0.020987265 -1.5121018 -1.0203413 -2.0984309 0.4045863 -0.36965883 -1.262267 0.86272097 2.226338 -1.673087 -0.5617884 -2.7785027 -0.14077702 0.9904502 -0.6148656 1.1130526 0.50459945 -0.04922039 2.146309 2.636944 -0.33833927 -1.2439914 -0.6405566 0.44452703 -2.7916267 2.2372723 1.6802663 0.44506654 2.1212966 2.777176 -1.4128821 -1.7973047 1.6914771 1.1546859 -0.26905224 -0.10759138 -0.47753745 4.9879637 0.7065436 -0.861591 -0.4799214 0.14181125 2.3293972 2.5587964 -4.2355037 -0.7316844 2.5232415 -1.981846 1.0346922 0.44541562 0.18732686 -2.2927287 0.70352536 -0.372006 -0.38657376 2.7057002 1.5598663 2.9343674 -0.9352679 -3.8099554 0.43876687 -1.6303668 -2.4237857 2.207309 -1.6181903 1.5478989 2.5102382 -2.2092316 0.998982 0.17752762 1.2164996 0.6228155 0.33475828 0.06677916 -0.6807441 2.9341583 2.3812435 -2.2958186 -3.6960495 2.1189103 -0.33101493 -0.9537048 1.3325413 1.7927164 0.38900015 -1.1418887 0.8199643 0.51366913 2.1850383 2.156054 3.0495477 -0.91004497 0.102092505 -1.5331755 0.21674663 0.8961826 1.6518084 0.89186156 -0.8176331 -2.1729069 -0.9408684 1.6976055 2.813725 -1.2302421 -1.4542749 0.73939884 1.3744471 0.7060748 1.2792382 -0.8985147 0.22024526 0.57388085 -1.8620579 1.5878944 -0.2473436 -2.7298663 -0.871977 1.1449698 0.32863066 0.2918266 0.9004063 -1.9472301 1.5502571 -3.5717537 -0.29953298 0.60735065 1.2448726 -1.5493658 0.8651506 -1.2634329 0.6694807 -2.4672508 -1.541306 1.339307 0.44167197 2.2277412 -0.4685775 0.25101253 0.6919402 1.438318 0.7822455 0.6206807 -1.1183263 1.468929 -0.8096518 0.5403712 0.29662448 -1.1328402 1.1843493 2.7046473 0.62775046 0.18995225 0.5570259 -1.1166177 -0.7281882 2.4263542 -1.9456565 -0.64135104 -1.7380055 1.6261834 -1.8235395 -0.3699527 -1.289005 0.25456733 1.0444689 0.68589926 -0.40173927 2.7203588 -0.9783158 -1.0239248 0.1615407 2.840811 2.0109916 1.4963756 0.046700865 0.55073124 -0.5820985 -0.2604463 -0.49704683 -2.1512794 -0.4942609 -0.9496711 -0.61782336 3.245152 0.05317081 0.7496647 0.19639702 1.8785019 -0.23671338 4.7346168 0.6342462 1.9448326 -0.6353958 -0.22578114 -2.8321366 0.11861794 0.6801622 2.242459 1.6248786	4-(methylamino)butyrate is an aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid. It derives from a butyrate. It is a conjugate base of a 4-(methylamino)butyric acid.
46878378	-1.7428046 4.089732 -2.5829906 -2.5957756 0.025980938 -7.47428 -6.178312 1.5318499 -1.8243724 1.9778676 6.812405 -7.8790283 0.5329278 10.154165 4.7256217 0.05222474 3.5091326 0.4830908 -9.869218 4.5224113 -2.4407523 -4.9860277 -0.9999095 -5.599442 -0.2538597 -0.09441532 -1.6696249 8.1523695 -1.1579721 -2.654343 1.141259 -2.2931786 4.2394824 4.5102677 0.39130574 3.4853945 0.0056550726 2.4190326 -0.89854693 -1.9332104 -3.2385256 2.7163417 1.001184 -5.325654 2.2929847 -4.578319 7.462985 -4.2981977 -0.25685775 4.7770123 6.0218916 -1.9127077 3.5728579 3.4226704 -0.52968365 1.5520194 -6.1713777 -3.9673038 -4.052151 -0.5802329 -2.2620347 -1.3843621 -4.200777 1.8275995 0.15428436 -1.7285062 2.503099 2.3426461 -1.0413418 2.7707026 1.7312233 0.2074464 0.48886406 0.9519318 -1.2422376 -4.0299783 -7.354344 9.158685 7.995419 5.699941 1.6616555 -4.9054446 0.7169582 -0.36354133 -0.13543664 -1.9299923 0.09178141 -3.560329 9.348672 -3.8887417 -1.7621112 -5.0622745 -1.0010105 -1.0362309 -0.5926842 2.0485559 1.5963275 0.30752605 -4.3783784 -0.42832997 -0.022219913 -7.892723 -8.014173 -2.7773154 6.434322 2.1459577 -0.40311897 -5.591034 1.9855927 1.6767503 -3.2924845 -2.7655473 -2.43463 -2.1228461 8.65562 -3.6415117 2.108689 -1.2672682 2.6523843 5.2319555 3.4735215 -0.258787 -4.138831 -1.7865261 8.106171 -7.875346 4.7229176 6.1953673 -2.6480129 1.8245096 2.306098 0.92929673 -7.6872935 0.32927483 8.779272 6.3723745 0.6396407 -3.1377747 2.8626187 6.452259 -1.8520951 -1.0947052 -2.168187 3.5141284 8.183768 -5.5563164 -1.4610193 1.3692069 -6.630025 1.2962834 7.4190145 -2.8332102 -12.633681 1.6819007 -2.22051 1.3603524 6.326012 -0.5160242 -0.64785945 -7.1254153 -3.305266 -0.24731196 -1.8478283 -2.4668226 7.2254567 -3.635315 9.953179 4.4721203 -4.0659056 -5.7924266 -0.34426123 1.0184307 6.337684 -2.8540688 1.0489488 -2.8747709 3.5436413 1.454502 -3.2230809 3.7546756 3.1886501 -0.31683576 -8.523983 -3.6465669 2.382381 -1.7351139 -4.7140336 2.0283198 -0.30487022 0.707756 3.8047576 -2.2622085 0.6850119 0.960142 -6.2403436 -1.4653823 4.787656 -2.7727394 -1.1417525 -0.76413864 1.8879328 -7.6566386 1.63197 4.185908 1.7408775 0.17616442 -0.9757725 -1.9875886 4.8077054 2.9795249 -1.0569777 5.3108215 1.0292684 -1.949462 4.1849327 1.9473089 -0.010462664 3.5560145 -1.3828104 -2.648585 4.1746197 -9.473867 -6.175264 -1.7694099 -5.323634 -2.1525002 6.5471606 -3.5766032 1.0956098 -4.9724708 3.7566626 8.157698 3.6905594 -1.7615498 -3.0636349 0.06365495 -3.884038 0.94268954 0.57963127 -2.6357687 -0.08066822 -5.9879823 -5.232418 0.765309 0.24861091 -3.253643 3.9156 0.93234867 -2.7392037 0.1156102 1.6863388 6.5837684 3.3506262 1.3088876 -4.5398164 -0.3788937 3.3108265 -4.616822 0.004274117 -5.882747 -1.4103787 -5.4822526 -4.56858 3.5226655 -7.9627395 -0.5717554 -2.148042 1.2421398 0.000556089 4.3837 2.6484113 -3.388614 0.9724669 9.016816 10.3335285 -3.4344344 4.49522 5.2013574 0.8315349 -0.47505638 -9.902239 -7.549318 -5.648928 7.75547 5.008266 -5.6307936 2.4446273 -1.1070552 6.9977365 0.9776826 0.2966752 1.1403111 7.757558 -2.200687 3.2230506 -5.3298464 2.523563 -1.788715 1.5411059 6.1631155	2,3-dihydrobiochanin A(1-) is conjugate base of 2,3-dihydrobiochanin A arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a 2,3-dihydrobiochanin A.
441284	0.8124599 4.4119782 -2.288831 0.09887349 0.2605615 -4.531293 -5.901836 0.85259145 -1.3764763 1.3623581 2.3398252 -3.2097743 -0.25505352 8.207279 2.2874622 0.81733674 5.491477 1.9296813 -3.8450234 5.2842975 -3.433533 0.6756871 -3.7542543 -3.6005466 -1.1276438 -0.25429103 -0.48135072 7.8851037 -1.9390421 -1.5403961 -0.054232016 -0.25914663 2.3268828 2.4956794 3.330059 -0.5042834 2.2327209 1.6470761 -2.3584583 -0.8147685 -2.1045358 1.2715268 3.505809 -1.0013632 0.5625211 -2.9698892 4.913096 -3.1281214 0.2570391 1.7027204 3.2196453 -1.892884 1.9216247 -0.39818045 -1.9347775 0.062643945 -2.311141 -1.4816632 -4.0611525 -0.5459199 -0.38307825 0.0035130605 -2.696407 3.2471466 -1.2363195 0.28237134 -3.344223 2.0368023 -0.040069796 -0.06933712 -1.4850601 3.5012963 -0.26034087 -1.4130347 1.009931 -2.2180693 -4.295138 6.178848 4.9103427 6.5996556 0.30234754 -0.7288707 -0.22592703 4.3276553 -0.87794673 -3.4444838 2.782998 -4.22114 7.0438356 -4.324677 -0.38387534 -2.514983 -2.0515773 1.1504691 -2.0156062 3.1899788 -3.3537865 0.3264554 -4.9411187 -0.43413475 -1.6023551 -5.329903 -6.0251365 -0.43347406 5.5284114 1.334152 -0.11294162 -5.5661764 -2.8081756 3.361619 -0.123245165 -3.1913228 0.37020358 -1.3833878 8.399249 -6.5375395 2.8539329 1.7558693 4.073704 5.2383757 0.49002457 0.42505068 -3.381204 0.9609322 6.873807 -6.164644 6.039566 3.5775785 -0.6307378 4.002713 4.104179 0.3965226 -7.9402966 3.541953 7.560142 2.8709302 1.1327962 -2.4262905 1.0916257 7.2866454 -3.0098317 -0.44426143 1.5209457 3.5922332 4.98861 -1.22087 -2.713243 2.6727712 -4.334591 3.6506379 3.1728613 -1.1912913 -7.9336405 0.17775746 -0.83194834 -1.6378586 3.3320227 -0.17492086 2.1905918 -5.540451 -3.4842854 1.2458148 -5.260674 -3.3765998 -1.0966171 -5.2240944 6.4816065 3.0158017 -1.6686983 -3.108795 -3.739319 -0.35390514 4.123349 -1.1463355 0.74696267 -1.6934655 -1.6664587 3.257184 -3.379406 1.3407496 6.1213036 0.25087383 -3.3595097 -1.2762107 4.8331575 -3.7173238 -2.7158947 1.7400922 -2.0172913 2.2133727 6.706999 -0.5699303 1.1188393 -1.3201214 -4.188283 1.5767479 2.4293642 -1.4730296 0.09411901 1.7155645 5.886266 -6.289839 2.6790664 0.4716545 2.5112376 3.4856768 1.5278637 -1.0307745 1.9331801 4.2119994 -0.45267367 3.3087237 -0.19119976 -0.12589526 4.4143844 2.1709332 0.18773243 -1.2821018 -4.185896 -1.6715679 3.9409635 -6.8848763 -2.3641376 -4.1733923 -3.8074074 -2.6253567 0.48860937 -3.8463264 1.0140057 -0.84463155 0.54437894 2.019455 3.2260756 0.33169386 -0.48236227 1.0993409 -0.41754562 1.2937195 -0.029701794 -0.89805675 -1.1095833 -6.8832707 -4.980581 0.2498424 -2.2804308 -2.066329 2.1992815 2.3181088 -2.0845041 0.122604236 2.7540972 5.1371007 2.2622395 0.019146487 -3.587384 1.695812 4.0404654 -6.6975217 1.2324723 -3.228522 -2.4722803 0.035711184 -5.1593895 0.27555907 -7.766573 -1.9293699 -0.73741376 -0.3690016 2.7276719 3.573193 1.2197385 -2.8568227 -1.3408635 8.266691 7.4331408 -4.556779 1.9878626 0.80267036 -3.5578916 -4.588383 -7.032189 -5.344273 -5.281978 3.5933938 1.3168337 -6.25933 -0.34823492 -0.74058014 4.815443 0.12838739 0.29091465 -0.12873134 7.571452 -1.5643824 0.43064052 -3.7178328 1.0009817 -1.6221355 1.003314 4.028504	6-methylergoline is an ergoline alkaloid obtained by selective methylation of the N-6 position of ergoline. It derives from a hydride of an ergoline.
152639	0.48378596 10.38614 -4.351769 -5.2666717 -5.5745826 -16.066082 -2.6654081 -0.09297592 4.698686 6.7074857 9.564775 -9.6673765 -5.831652 18.667221 9.112051 0.940474 14.948639 -1.6819975 -29.550255 13.45142 -6.1418734 -17.442024 -6.1340137 -5.8713727 -5.8389673 0.26887462 -2.1364355 17.246569 1.7530853 -11.127158 3.9994304 -1.7364641 -0.0901223 14.529823 17.882792 1.1876575 -7.9343047 13.318566 -1.8495938 -5.062635 -9.80243 5.7424197 2.2923758 -10.790787 2.2823699 -4.214926 5.342327 -3.107908 2.674542 18.355091 12.361927 -9.502673 11.177659 4.8249702 8.286384 6.657772 -9.670445 2.66915 -9.672984 -2.1490734 -1.7045679 -3.8794498 -4.989648 17.578657 -7.688137 -3.4107184 5.0851407 8.763386 -1.8454669 1.1270596 -0.9107381 1.4942726 -13.016555 3.6765962 -0.5311879 -10.214127 -19.144482 19.709257 12.811017 15.287165 -10.541958 -6.3323007 -2.7774146 7.8855186 4.6582084 -6.2804737 5.7498536 -6.980102 17.489922 -8.017774 -0.71714485 -0.16926931 -4.9541655 1.9975481 -4.6151786 4.765794 4.8317933 2.0354075 2.0855217 -5.5365005 7.6775017 -15.169745 -17.289537 -1.6250882 14.910396 6.361072 -3.86374 -10.140716 -4.921424 6.8853045 -12.691398 -0.25317717 -0.13272336 -2.9923682 18.842585 -9.699753 0.5905827 2.8472643 9.104519 9.826665 10.503873 3.579549 -13.423272 -2.686003 16.233946 -24.555159 20.3546 7.8169227 -11.466598 8.884824 6.7043023 0.9807464 -24.663145 14.755354 25.497393 10.593912 5.7241373 -3.7630563 12.255891 19.724705 -10.785519 -2.223348 -6.566608 2.749549 18.48869 -7.4407735 -9.408574 12.670999 -16.356438 3.8105974 11.597172 0.6296691 -24.268091 6.5006137 -3.6807196 1.4060658 18.977274 7.11001 8.014118 -13.324493 -16.066326 1.529569 -11.811339 -0.38433856 4.858362 -6.5707264 31.443937 15.477524 -15.14425 -6.0513453 5.6470013 11.115925 8.987368 -0.7283672 -2.8754168 -3.8328757 11.393748 10.345841 -5.5185323 5.009776 -4.2472825 0.7693476 -14.6300745 -2.050371 2.7172406 -8.394634 -9.198307 4.234821 1.6611371 -0.3599614 5.196648 7.15522 3.0145874 2.953609 -3.6318653 -0.9840517 7.4447136 -3.7301915 0.8905772 6.740601 5.5035405 -9.01718 6.1780977 13.246823 7.354767 1.4054655 -0.6427092 -0.7163899 3.7200758 8.18192 0.6859513 7.0408883 -3.527805 -4.93238 2.120632 6.9223537 1.9351201 4.746357 -0.5435198 -3.7253315 0.2541524 -10.487536 -1.5210512 6.1780977 -10.499351 -10.061102 -1.730445 -2.4060886 5.206782 -3.1403804 9.6103 9.4176 5.173109 -1.9192865 -4.2152243 4.8198223 2.4345195 -2.669168 -8.742436 -10.394845 -4.0863223 -7.7936134 -7.660745 0.7620358 1.441504 -4.6614876 5.2190757 -3.2100213 -4.1577945 -6.1631646 6.309114 5.3539886 -0.7300453 5.6235466 4.731183 5.1166034 5.5943093 -16.18112 1.3381084 -1.5238955 -6.620137 -7.751467 -8.416835 -0.7145698 -4.0277247 -1.076368 6.4366345 2.7399187 9.636755 4.249377 4.079997 -5.974114 2.0705957 11.801559 19.40339 1.5625299 3.0785704 0.701995 5.172599 -2.2043035 -16.040705 -12.970739 -5.4757924 11.687366 8.642968 -13.450465 -1.0363259 -6.068127 16.317032 4.145406 0.4056415 -6.6735415 23.167711 -2.9916604 1.9436541 -19.102535 5.2293305 -3.7302773 7.5014195 11.626784	Aclacinomycin S is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also exhibits antineoplastic activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an aminoglycoside, an anthracycline, a member of phenols, a polyketide, a disaccharide derivative, a member of tetracenequinones and a methyl ester. It derives from an aklavinone. It is a tautomer of an aclacinomycin S zwitterion.
890	5.382995 22.003881 -1.0907061 2.3667104 3.056456 -24.331625 7.450166 11.276512 10.154112 7.380108 8.978536 -6.779299 -6.6345468 13.190311 2.3260536 -0.45538056 7.2258024 -1.496404 -26.052025 20.063984 -14.395588 -16.008057 -18.847357 -3.0112095 -15.613178 1.6294501 0.3730572 9.715689 -1.8525226 -2.1925657 -1.4327954 4.9238605 3.799242 8.063451 18.6872 2.5086277 4.1435666 11.418618 -2.7507782 -5.6043606 -11.905501 7.645117 -8.8758955 -8.309768 -14.383197 1.9118612 5.1946616 -1.1018403 -2.5857594 6.165065 16.149773 -3.0673416 9.808478 5.8682017 18.133713 -3.712203 -3.2383897 3.0968485 -14.0894165 -11.120125 7.152734 -9.99238 9.981434 20.368286 -4.2623835 4.7459993 0.5460677 1.949499 7.3609676 0.318946 -0.2746217 8.011707 -19.659393 9.830561 4.035886 2.0320916 -18.9584 10.817188 0.7797713 4.70402 -2.8441882 -7.95735 -3.1463501 -1.0746901 -4.2078114 -1.2551779 15.851934 3.9493034 13.095363 -5.029129 -3.9295754 -2.7676768 4.163783 -0.85243666 -7.193653 -0.84071743 19.55451 -6.081023 9.412106 -2.0694556 15.211954 8.490143 -16.080038 -5.7971067 0.737117 -5.390389 1.9013342 -0.36045876 8.738526 11.170406 -13.869684 -3.0242472 -1.6588098 3.0247605 12.351488 -4.7202005 -3.1500318 -1.5554125 9.477111 5.859544 11.211139 4.0550714 -28.087492 2.4765675 5.1020207 -12.54491 17.839148 12.025967 -7.504784 12.679399 6.429328 7.0698237 -13.915905 16.567486 25.089708 0.64443237 17.822035 -3.26441 17.687374 13.528748 -0.25494453 0.9640746 -1.5565195 7.2301455 22.663792 -13.668964 -5.0059047 21.83016 -16.041956 6.1021 17.823025 3.6857698 -20.331673 -2.3783143 -3.2255476 10.781052 22.932932 16.77715 20.165518 -7.6839023 -10.999345 3.9312556 -21.4239 1.393859 3.8888917 -8.698159 29.034737 2.8711581 -15.393091 -4.16682 13.095298 15.904924 12.193955 -4.838461 -2.7811434 -3.1368053 19.367735 7.0842385 7.4428773 3.6633196 -7.6329403 0.7692228 -8.070579 -1.9105608 9.929756 -0.028724402 8.170518 -7.389349 1.5759153 -5.7946544 7.479209 11.412877 10.422282 -4.0044556 -2.042851 9.518644 7.610372 -1.8102843 -11.772088 -1.7480118 -9.363698 -6.9886956 15.228759 11.253386 11.359007 7.8935366 -1.1991125 4.136786 8.712131 18.293795 5.0588546 -0.2650192 -7.1229258 0.47130114 -2.5095139 4.0776606 -4.2878523 7.998311 15.130641 -2.662741 -12.519693 -8.211261 0.018577375 10.952361 -2.9214149 -14.515851 -7.7841063 3.8722467 0.36117062 -1.8570436 0.6807439 8.776186 -3.575106 4.7224336 -6.479443 -2.907114 13.046617 -7.5143886 -8.823513 -5.6155457 -0.034455627 3.6320076 0.17042267 -2.6044843 14.150774 -3.7492657 -8.38612 -7.2555485 5.037906 -5.7133174 3.5036798 0.30218595 -1.6636754 3.7227612 2.8834047 8.319778 -4.352012 -18.045807 -3.2833803 7.8015504 -7.6057806 -4.4368834 1.1619813 -1.6792 8.684198 -6.0530167 7.9308276 -3.1213927 1.5273018 -7.262027 0.27635807 8.878334 7.442014 -17.677856 16.655966 12.94168 -6.2787623 -20.7234 1.0876436 4.37662 12.010893 -10.49288 -9.510914 -0.3892454 5.220335 -15.832621 4.422748 -7.068312 2.834026 -5.483416 1.1516696 -14.6276655 9.311615 -4.737522 0.5639151 -9.440789 -10.160268 4.9467463 10.154259 7.2851567	Myo-inositol hexakisphosphate is a myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated. It has a role as an iron chelator, an antineoplastic agent, a signalling molecule, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a myo-inositol hexakisphosphate(12-).
12309527	6.6954846 7.00232 -1.9929571 -2.1199124 -3.6870108 -7.2509747 -7.643537 0.1573733 4.1966496 9.457169 8.18182 -7.484113 -3.223009 13.358109 3.72956 1.8460789 14.179766 -2.1322124 -11.804814 7.4240203 -5.0044613 -12.348736 -11.314182 0.64186543 -10.323904 0.9689165 -0.02791351 15.735743 0.45054314 -6.8286185 1.842524 1.3995638 -0.7801472 6.599971 12.12663 0.1449809 -1.2035646 6.5067472 -5.436514 -0.7979142 -8.465167 2.8544781 13.930466 -0.55258024 -0.18585792 -2.9916804 3.718402 -2.834309 -3.5989654 5.3727727 7.455695 -6.6457376 6.26078 -1.8951938 2.5641382 8.554993 -1.971329 7.36965 -2.334383 -0.71907127 8.893747 -8.292963 -4.9432445 12.727815 -4.118187 -3.7319038 3.0479074 6.1438236 1.3110324 -3.6153638 -6.233098 1.3718255 -5.824009 1.2994998 5.557228 -5.488941 -3.0340266 13.197237 4.8445764 4.830588 -3.8318636 -2.737924 0.5529909 9.426129 1.5510558 -9.384098 6.8870673 -5.6743984 14.668378 -5.8466153 5.266883 -1.8359568 -4.509605 1.2248623 -5.3785114 5.2812133 -0.8822026 1.7105167 -5.7265525 -3.4226434 1.2531847 -10.193392 -11.16696 -0.41570643 11.225677 5.719696 -7.4234405 -8.461305 -5.9365034 8.856145 -10.551937 4.116291 8.664652 -0.3272007 11.202928 -6.829267 -2.5755095 -1.7332029 7.1767364 7.7467523 3.2970102 3.335313 -6.804551 -2.075824 8.853136 -12.087729 10.2559185 4.820691 -6.0928535 8.570503 1.7002825 4.4981456 -10.03563 2.5779357 11.615898 4.339492 7.4927564 2.5686734 7.8159976 8.872318 -4.8196845 0.910704 1.2746863 4.0389085 0.9836001 -2.6987994 -7.4357433 6.102989 -5.5320396 -1.0450168 -1.8029354 -1.4623483 -7.867932 2.2025955 4.5192785 -1.101043 8.185324 3.771329 5.99148 -3.8339396 -7.377204 1.5995712 -7.4851484 -3.4251199 -11.8658495 -2.632513 13.507269 2.1104617 -7.394848 -5.3380265 -0.27787313 4.040294 2.8853023 0.15172264 -3.4432383 -2.3850148 -0.17087537 8.61662 -1.6938382 5.9586945 -5.1040716 5.4132586 -10.892387 -1.0705888 4.6505756 -0.011929549 -3.1213639 -0.37715855 2.9540715 2.0561256 9.064391 5.324349 4.707689 -6.1118946 2.774095 3.5163064 8.665226 -0.99263656 1.8645321 5.2501945 4.4134192 0.6036669 5.1334753 8.449017 6.974805 6.0603876 4.1886253 -1.5665395 2.8937163 7.8676467 2.3001738 -0.6269303 -6.195186 -7.650561 2.23034 3.1125705 0.9334106 -3.9945195 -3.2331715 0.8379168 5.9581156 -9.153102 -2.9806416 -0.9388385 2.878209 -10.587644 -3.1757689 0.19459449 2.4028914 4.1088614 -0.14606735 -1.6578339 6.981109 0.62146795 0.9723872 4.6172967 2.6064017 1.6991248 -1.9004292 -9.691023 -7.5726833 -3.7838678 -7.6537013 3.6301548 -5.045747 -3.3774335 -0.8579873 5.54052 -4.000111 -7.479928 3.8989253 1.5203091 -2.3886185 3.6191337 -0.19326776 8.553699 4.807361 -4.39259 1.0327765 1.4890242 -7.6726394 0.46722192 -4.2527227 1.5554057 -6.0987372 -6.746221 1.5323635 -2.456778 5.306047 -0.30907387 -0.1599988 -1.2843434 -4.7887344 7.8454943 10.607749 -1.0646226 -2.6589763 -1.0707431 -3.623258 -7.072326 -11.191648 -5.037682 0.9109835 2.5811787 0.113982975 -10.051808 -13.618693 -1.3334223 10.614072 4.117909 1.4688245 -2.7296948 15.176312 2.8894103 -3.254218 -12.923702 3.2312353 -4.1133738 2.4897075 7.7414875	3-epi-digoxigenin is a hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3alpha,- 12beta- and 14beta-positions. It is a 12beta-hydroxy steroid, a 14beta-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
25137933	1.3581574 6.5123363 0.6308159 -1.7741002 -2.2289224 -7.947296 -0.70156044 2.2937384 -0.15514502 2.6221004 5.291599 -4.919907 0.1630729 0.91866297 -0.5942452 -0.6389284 0.7745806 -0.3461593 -9.103218 4.5309186 -4.537421 -6.5302467 -4.1983905 -3.4430532 -4.885076 1.1403524 1.6928419 5.05111 -2.710008 -3.6457503 -1.2625933 -1.4059714 0.22273707 2.886047 4.0440316 4.682319 -0.20190343 3.9154255 -1.7990613 3.3169763 -3.0281172 1.9118618 -1.6935813 -2.415825 -4.1279016 1.6596042 1.7762084 -0.25088736 -2.3659852 1.9826539 5.490231 0.39416862 1.1899016 2.6679657 5.0813837 -0.53724056 0.31566903 0.5121035 -1.9735984 -2.6149058 -0.18643245 -3.8283973 3.701165 5.9734416 -2.3508441 1.7825288 2.4788368 0.6314397 1.3190413 1.9851308 1.523386 4.8153896 -5.2804704 1.6942532 -0.8937385 -0.47382972 -5.0140247 1.2061852 0.83361334 3.4590223 -2.7956896 -3.2548401 -1.1218264 1.3472915 0.10289803 -3.1789398 3.7328126 2.5505028 5.6227207 -0.3873216 -1.397865 -1.473964 1.3117685 2.5501738 -0.99912876 3.4062824 4.367029 -1.3477488 -0.2274429 -0.046260104 4.6492715 1.3398792 -4.53613 -4.0683427 -1.4829193 -3.1956491 -2.995859 1.0628431 1.0376226 3.8330312 -2.3660932 -3.7998178 -3.150337 0.8299404 2.9368947 -0.90969235 -1.1417471 1.6800143 1.7681588 2.6752214 2.3664043 1.2509582 -6.6502147 -0.21542633 0.8675027 -3.7374237 6.2638226 6.5821295 -0.925952 2.9406438 4.4404902 2.2976773 -5.7510424 4.511845 6.528244 -1.2119204 2.0009973 0.562644 8.809693 1.8071164 -1.3668377 -0.3112286 -1.7248249 3.9721208 6.7740326 -9.139175 -1.3298181 4.5627766 -2.0140295 1.4640586 2.1621656 0.9471068 -6.3183584 -0.10680252 1.5851173 2.536551 5.9138474 4.8893414 5.177537 -1.7628828 -5.3322287 1.5513618 -3.5484686 -3.1309872 0.60995793 -2.2702518 7.710741 1.3071636 -4.0914845 0.39783156 0.82741755 5.366231 3.3006864 -0.56526214 -2.6593742 -1.0294812 8.811643 5.959769 -1.0621483 -4.4996996 -0.26454866 -0.54792255 -5.0715322 0.9630799 2.9020133 0.8983986 -0.22919418 -0.10963269 1.5689356 0.75666213 3.1423247 5.8572226 3.1547906 -2.882482 0.28325555 2.4056141 3.9746444 0.86051184 -2.7728958 -1.5516125 -3.8307495 -0.40526792 4.01471 2.9767816 3.0516713 0.54505605 0.3529178 2.2067056 3.7045875 3.9256608 3.0179853 -1.1175948 -0.55567294 0.099308684 0.78203213 2.1275184 -3.5664675 1.4201126 5.456139 -0.31935388 -2.6833508 1.4427756 -1.3107133 3.1041353 -5.2225094 -0.9841568 -1.9193115 2.7357965 -3.091795 2.1086373 1.6324823 3.6238134 -3.2601063 -0.117859006 1.1151714 -1.6560153 2.066931 -2.419652 -2.9499407 -2.5496533 0.11579738 1.5183239 0.9281611 -0.9150746 4.480449 -1.4640527 -2.6139295 -0.45729607 -0.27230734 0.38200384 3.2113154 1.075944 -0.7843696 1.5877084 -0.7719392 -0.075564295 0.4608426 -3.0822067 0.2922791 2.1855063 0.6484857 -3.9430103 -0.40564153 -1.3931295 1.4908662 0.4740936 2.9019048 -0.73348093 2.2952785 -5.085111 0.6774942 0.681983 0.4868237 -1.5578713 6.46088 4.8405156 -1.6678042 -5.3065777 -0.40911704 0.6690098 -0.054217756 -0.6891448 -2.1393838 0.5215017 3.798884 -3.0833511 0.25521174 0.78444266 3.0215995 0.3947451 4.519435 -2.2483504 3.7096946 -4.505425 -0.999406 -4.633485 -2.6255045 2.2137513 4.5893903 3.2407076	1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate is a ketohexose monophosphate having keto groups at the 2- and 5-positions, hydroxy groups at the 3- and 4-positions and the phosphate group at the 6-position. It is a conjugate acid of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-).
57339205	2.4526253 1.9171851 0.92784214 -7.030782 0.10700613 -1.9404966 -2.8468509 5.193503 -5.7498813 4.1931796 4.0600324 -7.5916686 2.1713529 -0.43634075 -1.7641281 -3.2253041 -0.4495036 2.9699605 -6.1224146 -0.6149523 -5.493947 -1.7624923 -1.0293267 -11.077126 -3.193505 4.957507 0.45489827 8.6627655 -5.30785 -3.647134 1.1709177 -4.0959654 -2.4336634 4.87341 7.098809 4.2207136 -4.810597 11.188149 -2.92627 5.379846 -0.88460255 -8.9785595 -0.32702085 -1.2505125 -7.4904537 -1.357745 -2.5348687 2.3232017 -0.47192124 6.22155 5.3733115 1.9805717 4.8601046 5.168376 2.911295 -5.356105 1.0760185 0.2749351 0.87112176 -2.3568606 -2.0202587 -9.191394 0.4490657 12.843534 5.8043914 0.90554756 -0.35003388 -1.5218354 3.2634678 -2.2805254 -0.44268698 -1.7598969 -3.8625004 4.709025 -1.5966308 0.6238457 -1.447692 6.2228866 2.1125016 2.090596 -6.114751 0.54958177 0.6181072 6.6489 2.080352 -0.78968066 2.6595063 1.1814665 11.120951 -4.5361834 1.33443 6.583696 4.6397862 -1.3259302 0.78753304 -0.5400176 0.16511229 0.063811556 3.7237246 6.763341 4.362283 3.8727949 -4.263201 -0.2800232 -7.817848 4.8787127 1.3049998 1.6251595 2.980192 7.0902114 -3.6017551 3.4210155 -7.988637 -1.3041358 -0.82547235 -1.091482 -1.8857775 2.8972807 5.5556 8.851055 9.209642 3.85588 -5.0899367 0.31057367 2.8248923 -11.806567 4.668762 7.7555213 0.5213862 3.0457773 9.806577 -7.795635 -4.51176 3.3109236 4.5064096 -3.1334777 3.4927993 2.580902 11.102271 -1.3163625 -6.8311963 1.1124101 0.0150988735 3.7486975 7.9215145 -12.563599 -4.317811 8.407078 -7.7753434 1.5825975 0.28822044 -0.79989135 -6.936976 4.354316 -2.242378 1.1794721 2.8849638 9.560813 12.0258665 -0.28430042 -6.8273597 2.6270974 -4.397091 -6.99576 4.949036 2.28611 3.4891021 8.313146 -2.9570134 5.508221 2.365694 7.212373 -3.0107424 0.044561237 -2.710512 -1.6882356 11.136627 3.8372715 -10.316848 -11.010411 1.8566933 1.6978576 -2.3445063 1.208778 7.665235 3.328019 -3.578763 0.46322843 4.6451735 7.9005876 2.4513898 10.859721 -3.7044811 -1.3477615 -0.013522472 1.5359713 1.3458829 5.2329726 5.4964743 2.3365257 -5.215237 -0.6496977 4.013463 3.2521205 -0.05648762 -7.552697 0.9820993 -1.2176635 0.41251907 0.4089511 -3.6225314 -0.16529235 3.4985917 -7.8768196 0.1808669 -1.8088468 -4.543634 -2.324404 6.96094 -2.9781978 -2.9516983 5.443147 -4.1941223 4.408825 -16.420963 2.863772 -4.6869497 0.067746714 -5.560426 6.652825 -0.28577304 0.4458366 -2.6409755 -4.6875467 2.6290731 0.25038904 9.275341 -0.11544016 -2.9143386 0.0011863932 -1.7750032 -1.7593912 4.941656 -3.0746486 2.1236486 4.1482377 1.5962923 -3.2571325 -4.0044193 6.0122147 4.032853 -0.56140757 -0.21587917 1.4532862 1.7142787 -3.0938709 4.766054 -6.225121 -5.58531 -3.0103047 1.1271774 -3.2130954 -1.8167388 -4.5177913 3.9644396 0.920135 1.9652885 -4.913772 6.6146603 -1.2102515 -4.8612614 -4.8983254 0.3634917 1.5410541 0.22894779 6.8402915 -1.7915802 -0.26104194 6.8589377 -5.090733 -6.954487 -0.849051 -3.85095 -0.7209188 6.7999105 2.655313 -0.25368232 -1.4857457 5.4087768 5.3446717 6.688571 3.1302388 5.2034183 0.12541251 1.9246566 -5.7486644 4.744993 0.085449055 1.7149917 4.961129	17-methylnonadec-1-ene is a branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-17.
10343437	6.1659904 5.7114754 -1.9627335 -2.1679177 -4.8865137 -5.130078 -6.8466296 -0.6283483 4.80723 9.298788 9.793333 -7.7066894 -2.6482196 14.685483 3.8602052 -0.88201773 15.703346 -3.4055896 -12.058052 4.935346 -2.6540394 -14.930081 -10.769401 1.1016288 -10.164762 2.0007775 0.43242878 16.530546 0.22866306 -8.151019 3.5776913 0.9489192 -2.0753021 7.6688895 13.442288 -0.82698697 -0.9325167 5.3420854 -3.8973517 -1.5826236 -6.980394 6.543746 15.985064 -4.632112 -3.0726018 -4.334938 1.232827 -0.4915529 -1.4503013 7.211354 8.479888 -7.669116 7.3811135 0.62289596 4.3510227 9.463391 -3.153683 7.9455266 -2.0720892 -0.49220318 9.043019 -7.586331 -4.5926795 15.54804 -6.4734674 -2.6256883 4.4947615 5.0685153 3.2936966 -4.236812 -6.58075 1.9475628 -8.942473 -1.0096284 5.3912477 -4.8798485 -4.403029 13.862053 5.235561 7.336781 -5.2922454 -2.005916 -0.034604616 10.075397 2.7653468 -6.29267 3.9992533 -6.906766 14.41383 -5.089439 3.3558805 -1.2716252 -4.605195 3.9932985 -2.6923773 4.9028225 2.573291 5.0962706 -5.712962 -5.0030093 1.4597609 -12.852139 -8.726178 1.8431752 7.718032 7.1781263 -7.0300097 -12.465487 -3.915781 9.152886 -9.609793 5.6417084 2.8452232 -1.9862262 9.865827 -7.1635685 0.33590075 -1.1056296 8.106397 10.737295 3.797006 4.2296977 -4.1243153 -3.7835946 11.183707 -16.082317 13.735364 3.2499976 -3.849934 10.067624 2.3786497 2.7228081 -11.8303 5.652967 13.018142 6.0335336 3.8632274 3.0442693 11.476435 11.841025 -6.178946 -0.48117435 0.7800713 5.8319855 4.4536414 -8.008626 -8.387403 6.975278 -6.8691106 -1.760659 -4.2623034 -1.2585957 -10.243667 3.4458048 6.4375696 -2.479341 7.5866933 5.8046055 10.332794 -6.9670973 -8.597233 3.881892 -6.7266655 -5.0834165 -11.603428 1.2448332 13.658405 5.4602776 -10.974971 -5.623834 3.4089968 8.9845 1.8062043 2.9240184 -4.9023705 -3.5478597 -1.9045143 9.618794 -2.04379 2.778988 -5.386504 5.117827 -10.457822 -0.9921061 4.334378 -1.68973 -7.152915 1.0303881 2.5408912 1.2514614 8.764214 5.5784903 4.518976 -5.2565217 5.6253376 0.3596282 8.351426 -1.6853507 1.8756326 5.5757003 3.3294919 0.39946884 5.0595665 11.808622 3.6802137 5.37679 6.7528763 -0.337578 4.994811 7.458683 1.4795893 -1.8691874 -7.14913 -9.068842 1.7647724 4.1104674 0.65219057 -3.7457056 1.2677026 2.1526997 5.8934975 -7.045645 -6.6300445 0.62112916 -0.010596454 -11.214708 -4.0170236 2.6417422 3.053599 8.206289 -0.4347803 1.3558244 5.338895 -3.793133 1.63728 4.153887 5.902876 -1.0872564 -4.258635 -11.841551 -7.529226 0.22016667 -7.456411 2.1045842 -5.9100003 -2.9423797 -0.1741124 5.924551 -5.9084487 -7.815018 2.4465928 3.400549 -4.658413 0.62655324 1.2839417 10.533046 5.662628 -7.303521 2.4584744 0.21575448 -10.018469 1.1640371 -6.624119 -1.0814365 -6.5004945 -5.039385 2.669217 0.109745294 6.920293 -1.7671502 1.3367887 -3.568314 -2.832069 12.421774 8.4337 -0.59882057 -1.7992026 1.1314533 -1.5314277 -5.503114 -13.896597 -4.5107527 0.24120161 2.7116141 1.0997761 -8.065106 -12.780746 -1.0385635 12.103994 5.272921 5.9810023 -1.7813909 16.89321 5.015669 -4.9695897 -17.071835 3.1655867 -4.689205 0.738781 8.960375	12-epi-scalarin is the 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia. It has a role as an animal metabolite.
131801242	-1.0108957 8.795727 4.1084914 -1.5361991 -2.2080843 -25.129425 3.39887 -0.56822205 13.99167 4.325155 -1.5207254 -4.8662405 -11.943071 7.4984775 4.2479615 -3.2665155 4.868102 -8.7478075 -25.06677 12.305481 -8.9178505 -17.267735 -11.970564 -6.3110814 -10.649908 4.3773 2.425272 6.2141743 2.27766 -5.5717587 0.36031404 -2.1645935 3.8052871 10.953655 20.572737 -0.26138955 -4.2881722 10.128155 2.5604045 2.9608111 -13.768129 4.1318774 -2.3295124 0.85817677 -2.4460955 0.47493616 -1.1303843 5.3344646 -2.9774616 22.014385 9.50592 -3.563153 11.29792 1.1588347 18.537834 2.4670732 -4.661962 9.425674 -5.1527376 0.25969157 5.2080193 -7.468218 -0.74327254 5.41683 -7.5778685 0.9082161 5.1211753 6.4462852 -0.71472377 -9.790522 1.7965164 6.0988994 -12.194666 3.1588244 -1.2131865 -9.584367 -20.703653 11.655483 -0.37584168 4.119447 -10.93622 -11.055547 -5.8029056 3.3118458 6.004388 -3.1211545 7.7881794 4.4222355 5.643622 -2.8699799 -2.0797174 -1.227085 -3.2081354 4.282073 -3.831272 -4.960239 9.517291 3.0696206 0.9532263 -5.8645225 10.96694 -4.5073695 -14.849195 -0.40451822 11.26163 4.8451676 -2.0899806 -1.0175397 0.5894662 3.553452 -8.82246 6.9939203 5.4524126 -1.8947225 16.968872 -10.981461 -2.7578487 5.1523104 12.978186 8.083477 11.772366 1.469825 -11.789512 -6.9732404 6.134552 -22.105352 18.783705 9.232963 -15.172266 7.8178697 -0.23933098 3.0238338 -13.358726 16.909569 24.797647 6.7148156 7.5696216 -3.9143856 16.766369 14.90726 -7.747328 -1.3222911 4.1062503 4.922985 23.546537 -7.2521024 -7.9630833 16.365803 -12.064403 1.8685416 9.619036 4.5760145 -9.2162695 1.28985 0.37592492 6.1606154 21.003038 7.5423756 18.866705 -6.1145797 -21.394201 3.3464432 -7.481422 -0.5448795 5.3197675 -5.4202194 32.122078 8.745536 -13.231535 -1.0253417 9.005403 12.380629 7.8518877 -0.7684422 -2.5681522 1.2244117 11.098534 13.044358 -1.625039 -0.89234185 -10.604384 2.815169 -13.3614855 -0.9160762 -0.35783875 -6.5405416 2.1606762 -8.622871 3.255665 -0.7678751 8.838363 7.2947764 3.8818946 8.8651085 -0.7377213 6.880926 3.602268 1.3943067 1.1707823 0.71755177 0.037397116 -0.9910309 6.6663647 17.246325 5.021999 0.29658443 -1.092024 2.6678383 1.006213 10.239904 1.386656 -3.004331 -9.288646 -3.5256855 -3.6445959 8.2388525 -2.4384685 -1.0600541 3.8114598 -5.834523 -2.2054074 -4.267824 -1.3428208 10.250217 -4.626457 -12.523133 -9.019696 2.135494 4.786361 3.0285852 0.57257116 5.1827397 3.2384562 2.3600109 -2.1111627 1.4864324 12.675814 -1.7606399 -12.860008 -6.079438 -3.768315 -2.8865743 -4.300667 -0.86058134 9.5156145 1.465394 3.3031228 -5.596919 -2.9047341 -5.102425 5.3679338 3.7308729 -9.044721 8.668267 7.6754994 11.640888 1.6392922 -17.52338 -5.3934383 5.785435 -8.551447 -5.1023808 3.0712442 0.010560915 0.22463533 -2.8838744 6.908514 5.0607357 11.535209 -0.7236109 0.5547134 1.0721512 3.8502836 3.457372 16.645212 14.170938 0.43720943 -7.6234026 4.962863 6.6981025 0.3451187 -4.8903403 1.776709 -0.7737541 10.3039255 -9.7644205 -7.189143 -6.1627464 13.252968 4.043662 6.554752 -6.607026 18.724463 -2.6696203 2.4917996 -16.989523 -3.178991 -6.6071424 10.2266865 3.1972015	Alpha-D-galacturonosyl-[(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n polyanion is a polyanionic polymer obtained by deprotonation of the carboxy groups of alpha-D-galacturonosyl-[(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n; major species at pH 7.3. It is a carbohydrate acid anion and a polyanionic polymer.
11638	-0.27252522 0.0041526556 -0.6344875 0.43194875 -0.6112236 0.5361526 -0.06245084 -0.20797858 -0.09463762 0.029347304 0.34589067 -0.07673709 -0.11613622 0.5874953 -0.040679626 -0.074881464 0.40357193 -0.5451421 -0.6243871 0.6873101 -0.9175612 -0.212671 -0.0357516 0.03799291 -0.72186404 -0.031125493 -0.12399731 0.2750992 0.62180257 -0.557234 -0.38022813 0.21501143 0.14864343 0.93780506 0.33286753 -0.06504137 0.5876345 -0.16026236 0.18146348 -0.55161107 -0.26088545 0.24360204 0.17573383 -0.40395504 -0.47140884 -0.009255318 0.44623804 -0.26756123 0.27248132 0.19498499 0.28245297 0.2532085 -0.00830552 -0.036914714 0.0475608 0.55993754 0.17843768 -0.67359775 -0.14314546 -0.18165833 0.2866379 0.1826818 0.24625027 0.25589308 -0.2854022 0.17572242 0.34412324 0.025875434 0.14886007 0.069148526 -0.39166874 0.43793285 -0.2620986 -0.11354749 -0.15098286 -0.31846172 0.097218916 0.28440258 0.17778337 -0.040917378 0.38234743 -0.072019085 -0.1409141 0.24934101 0.24278058 -0.43684942 0.07559332 -0.3472892 0.8034811 -0.26103514 -0.61000454 -0.7649864 0.41732347 -0.15185395 0.09880024 0.29315186 0.62649655 -0.14136603 -0.16767423 0.024386927 0.39264727 -0.3680786 0.28981763 -0.01658807 -0.24267636 0.34154886 0.1904601 0.30607164 -0.22911017 0.4629057 -0.30565935 0.1511229 -0.13453661 -0.36796787 -0.55681944 -0.19084343 -0.3810241 0.09209937 0.08431958 0.10810447 0.0027656145 -0.15601593 -0.0843389 0.15543108 -0.3041042 -0.3654454 0.4359122 0.36315024 0.22465071 0.36977282 0.6107175 -0.40004966 -0.9296763 0.08943561 0.27424413 0.30970612 0.04875745 -0.1187613 0.33931503 0.19356076 0.0025880188 0.62237155 0.023790702 0.28650197 0.61750096 -0.94530946 -0.75467587 0.5470717 -0.174684 0.12757471 -0.1901849 -0.5940963 -0.3673978 0.48094535 -0.21285091 -0.20591772 0.4034854 0.6080488 -0.06816499 -0.41536975 0.03529136 -0.10479355 0.075900346 0.20816866 -0.38192362 -0.49487337 0.96992874 0.08990079 -0.528481 0.34523273 -0.0077786744 0.11188349 0.37106436 0.37720704 0.40803438 -0.5621676 0.5215504 0.14006135 0.033030897 -0.00042390823 0.49950498 0.33646 -0.19639166 -0.020261295 0.23886737 0.22875549 -0.99509704 0.45460618 0.3378127 0.2676802 0.75496614 0.587806 -0.024060009 -0.74391943 0.5422323 -0.44566494 0.26553664 -0.086559676 0.071511656 0.6012715 0.33732995 0.28809983 0.33523238 0.23481375 -0.2677849 0.005631525 -0.5712795 -0.09947927 0.11370432 0.23229732 -0.09321975 0.33843994 0.2649672 0.12551324 0.83627474 0.2713232 -0.49589658 0.64923173 -0.6329989 0.2667912 0.51294875 -0.4595661 -0.0989952 -0.45934263 -0.35565826 0.07020143 -0.14404544 -0.099389255 0.23842579 0.21805236 0.6550022 0.9899931 0.1611919 -0.39436328 0.19464013 0.20380199 -0.532994 0.46062225 0.21992147 -0.30886388 0.028202437 -0.12712945 -0.117246896 0.9430262 -0.51192206 -0.21309818 0.5131763 0.16967635 -0.82544506 -0.3966796 -0.032859422 0.25597423 0.9605311 0.21016024 -0.18224251 0.23242292 -0.013759686 -0.13800484 0.06500785 -0.387532 -0.43728706 0.3280123 -0.5685543 0.1793837 -0.3631565 -0.24761522 0.32636163 -0.21472935 0.3431068 -0.27452198 0.09151927 -0.019153297 0.24822885 0.019840892 0.69137627 -0.88280886 0.08740179 0.30612558 0.14756718 -0.35522625 -0.5688265 0.21310359 -0.49032497 0.5669724 0.5340279 -0.10829674 -0.47604373 -0.17770156 -0.13154699 0.38054395 0.40351006 0.058981426 0.40614408 -0.3094805 0.23252264 -0.5889038 -0.0053731576 0.57070655 -0.046840698 0.2339169	Fluoromethane is a member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom. It has a role as a refrigerant. It is a member of fluoromethanes, a fluorohydrocarbon and a member of methyl halides.
6741	1.6015596 6.338425 -1.9625816 -1.6905599 -6.2670255 -8.740225 -4.4796367 -1.0350674 3.8084586 10.742296 6.9910693 -6.0413036 -3.7692394 10.463796 4.1149597 1.5049598 11.208587 -2.6028333 -13.993626 6.0698547 -5.721291 -14.541245 -8.651274 1.1148243 -6.395169 2.2712746 -0.21042222 12.443504 0.54412234 -7.4656286 -0.2823134 -1.5785407 -0.9487641 6.333161 9.289808 1.4874223 -3.058264 7.4683743 -5.3903084 -0.22320396 -6.0418596 4.7496977 10.383742 -5.0506124 -1.0592349 -2.0784001 1.5627158 -1.0637041 -3.3258078 6.593426 7.275495 -6.4464493 6.7248883 -0.31882998 3.7667055 7.2142134 -1.9913121 5.7954965 -3.3764412 -0.95415515 8.185322 -4.796275 -3.7543318 10.025065 -4.3136086 -3.4915373 4.393843 6.0360875 0.9781672 -3.2943726 -4.918605 2.8277016 -8.467323 1.3977416 5.462764 -4.632247 -2.5385294 8.388851 3.7992215 5.169475 -2.600724 -3.2490182 -0.8826385 6.3950224 2.2628472 -7.114105 6.0033712 -3.0222785 10.665637 -3.511915 3.8615174 -0.5093259 -1.6176486 1.1158973 -3.2031975 6.9296794 1.1531787 2.2711906 -5.0642285 -4.742747 0.7262503 -8.187025 -9.449204 -1.2004026 7.620342 3.5906506 -5.4708915 -8.026404 -4.772491 9.173089 -9.904021 0.7315691 3.5446618 -1.3586415 10.197138 -4.6401296 -0.24743807 -0.5814637 4.5653133 6.040483 2.508627 2.3425877 -6.8800087 -2.3995051 8.534886 -11.0815325 9.2109585 5.339548 -5.087695 9.363173 3.8072515 2.9024866 -10.885256 3.0812414 11.443278 5.213108 5.6999984 2.1188166 9.443824 8.732699 -5.7162027 -0.22509736 -0.76031613 3.6435645 4.16666 -6.543334 -7.035833 4.150394 -5.05757 0.13423589 -0.8955961 -2.454954 -9.97464 1.0006058 2.5645876 -0.28522944 8.9240885 4.172289 5.7134295 -3.886786 -5.355309 2.171071 -6.8477774 -3.0252001 -7.414815 -2.4663846 12.055312 2.7028532 -11.423859 -3.1929426 1.9722272 6.0015874 3.2245176 -0.06890441 -0.9821271 -4.11072 4.13912 8.595105 -2.63457 3.2135832 -3.1638973 4.7586117 -10.475385 -0.8918493 4.7178793 -1.2517356 -6.9364805 3.9808297 1.8338681 1.2995689 7.552807 5.700619 4.4920673 -4.3911586 2.9780161 1.9144762 10.0319605 0.6465377 0.58145976 2.8447075 1.2226374 -2.1050246 4.5298853 7.5140624 5.4058566 5.377096 4.4066086 -1.1561681 3.590276 6.8594546 0.835991 2.1918538 -4.3720756 -6.8288713 4.0315123 1.0076741 -1.4530911 -0.82327944 0.07306069 0.57443345 3.076949 -5.8959913 -3.0272367 1.3646024 -2.208517 -7.211136 -1.1248438 2.2889533 2.3502529 2.3896523 2.0017574 3.047116 3.5125778 -3.6210876 0.11675575 3.2608647 3.0585847 -1.3268698 -3.7340875 -10.356562 -4.5315742 0.80333906 -5.270256 3.7875576 -4.531159 -5.0502167 -0.3842839 4.3078976 -2.9963553 -5.870099 4.4914265 1.4257777 -4.0992284 3.112849 0.6936951 5.1897445 3.9336815 -2.3357778 2.0390158 2.0840158 -6.947798 -0.71804094 -4.5922723 1.51997 -4.259933 -4.3931446 2.7049518 -3.0273767 3.4320772 -3.752014 0.85384786 -0.075730816 -4.760461 6.475635 9.710503 -0.6572255 -1.856004 0.32383335 -0.76317734 -5.037808 -9.090954 -4.378743 -0.68394184 3.1328883 1.7716849 -6.8253183 -9.193449 0.8194946 8.967255 4.0344234 1.4756466 -3.398751 14.022998 1.1965431 -3.4486287 -9.733765 4.382408 -2.2050235 3.3385067 6.5511885	6alpha-methylprednisolone is the 6alpha-stereoisomer of 6-methylprednisolone. It has a role as an anti-inflammatory drug, a neuroprotective agent, an antiemetic, an adrenergic agent, a xenobiotic and an environmental contaminant. It is a 6-methylprednisolone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
52951747	-5.224574 12.6479645 5.962883 -3.6302366 0.7904164 -33.23499 -3.3077862 2.7199414 16.77241 5.231389 5.7463512 -15.881935 -13.320495 23.01633 13.662274 -4.042711 12.824191 -10.766393 -42.83821 19.46209 -11.285134 -23.43571 -13.680116 -13.776686 -10.143973 2.9166741 1.4219626 14.880048 -0.96767503 -7.946401 2.2456665 -1.0979276 9.393228 13.419642 23.031435 4.0463357 -6.050111 15.004862 4.2253647 -2.3942423 -15.876991 4.018831 -4.283325 -6.151127 0.21924289 -0.48902592 6.84191 4.967459 1.7911649 33.19669 13.87585 -3.9569404 14.399507 4.7481565 16.684622 2.548758 -10.683767 6.3764033 -7.4813356 -3.6077518 0.73388636 -11.802126 -2.1760116 7.6058507 -6.876501 -1.4647796 4.5937433 7.450542 -3.9119692 -5.9295163 4.345124 4.0081244 -10.52277 6.8935523 -1.8088357 -12.509985 -25.398746 26.320086 5.8021374 9.268291 -7.471841 -14.229359 -4.9933863 2.085814 7.4110293 -2.0434132 11.564267 1.6490657 18.689405 -10.093839 -2.3030162 -8.428226 -1.3555639 1.1134475 2.075726 -6.6099505 11.723988 5.548999 -4.926181 -2.819601 10.715429 -8.056886 -24.232964 -1.9133031 16.939297 7.904435 0.59915084 -0.24971473 5.5696754 2.7679856 -12.827648 7.086024 4.0818505 -4.948942 26.20618 -17.349058 -5.947166 3.695698 16.415144 18.04972 17.81809 4.863163 -21.759716 -7.3124356 13.874024 -30.881739 23.197287 14.326005 -21.360674 11.4139 2.04832 6.1854167 -21.020124 18.45034 38.652153 13.179906 6.100364 -8.680442 22.237923 25.124937 -15.713694 -1.5885887 4.040889 10.468581 38.18473 -15.0968685 -11.686929 19.738546 -21.380426 4.757858 21.825403 1.1809288 -26.286777 5.9911065 -5.8911767 11.622092 29.074068 13.650144 23.95145 -13.741372 -23.838646 2.7775984 -11.765534 -5.587255 17.62068 -5.5484953 46.013992 12.143989 -12.452079 -3.1889832 9.661088 15.515847 16.951572 -7.7251353 -2.4150696 1.1671312 19.12376 14.58637 -7.2753415 2.6696203 -10.221139 0.2542469 -21.642794 -3.8861098 5.3088646 -7.861982 0.52685666 -6.876103 2.9682927 -1.1134098 14.030151 5.752066 2.9390004 10.306291 -6.7300544 9.331542 4.787589 -0.7677329 -0.35353684 -0.17951581 3.5837126 -9.686089 9.417552 18.909538 5.293918 -1.3923109 -6.7632446 -1.3192322 4.0555434 12.512854 -0.10729207 3.8111548 -9.8857155 -5.0571527 -2.4255626 10.593589 -3.6404426 6.1476793 5.3376236 -13.129896 -1.879892 -11.184999 -5.8849363 9.98691 -10.038913 -15.013479 -2.8809783 -0.4974981 9.921653 -2.0956068 4.057746 11.68811 7.435352 -0.06520154 -8.922689 -1.1640092 13.056834 0.38751432 -16.94802 -8.855148 -4.2232447 -10.606066 -6.8030496 -1.7075056 13.466039 2.0253217 5.2345686 -8.733499 -5.4859915 -0.3389513 5.2704105 10.059362 -4.447588 7.019258 5.5367627 9.776728 3.064192 -25.543827 -6.84462 -2.5331037 -10.70893 -13.425194 -0.72363055 5.3131633 -6.0330133 -5.331856 8.760056 5.394787 11.422336 3.5234253 5.829801 -1.1818254 -0.12764591 12.028722 29.867107 17.9175 3.2964709 -3.6993291 10.921316 5.73182 -6.9089565 -12.248478 -4.0487356 5.005087 17.913424 -16.285282 -4.379983 -5.794075 23.61598 7.260104 3.948644 -4.8355117 29.630726 -2.976754 9.184438 -21.118296 0.5076599 -7.050439 12.433528 9.003054	Pedunculosumoside E is a homoflavonoid glycoside that is ophioglonol attached to a 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
70680257	-3.753674 8.977224 -0.39480758 -2.2314687 -2.8626833 -19.737448 -7.034878 -1.6911615 9.085466 5.0668426 4.0945835 -8.510701 -4.2068267 16.155565 8.54435 -3.4212687 10.760292 -3.661703 -26.020477 13.337116 -4.2946696 -14.529382 -8.7176485 -6.9051695 -8.993009 -0.9760962 -0.3570063 13.910359 -0.1942263 -7.5801783 3.2618873 -5.3117886 5.032789 12.423254 13.394948 2.691927 -2.248347 10.692177 1.4394476 -1.2192693 -8.28511 7.6003714 1.410183 -5.870319 0.66998446 -9.873535 3.7799218 -1.890091 -0.6559732 17.428957 13.28253 -6.0037794 10.252267 4.3656783 10.206123 3.2963994 -7.772601 1.0968615 -5.165966 -1.9047283 2.1039352 -8.6673355 -5.8897085 10.766479 -4.2478557 -2.477951 5.0160174 6.4951954 1.7016568 -1.2537327 -0.5404669 4.4005594 -7.964877 4.7546024 0.1158392 -7.079756 -18.280552 16.571346 5.2654796 12.770654 -6.4899 -7.8160214 -1.0138648 4.07497 3.927907 -5.984743 3.590455 -2.2989876 14.041479 -4.992853 -2.7267134 -0.8548291 0.47723466 3.629337 -1.8823026 -1.5672152 7.580406 2.2089612 -2.9743872 -6.2499275 4.9971676 -7.8269525 -15.875298 -2.9442534 11.439838 6.4684877 0.8817156 -10.248202 0.03430252 5.3722415 -5.6653156 1.4798149 -1.2785878 -1.7456023 16.92698 -7.075491 -0.033970192 2.238349 9.940847 7.5218105 8.498877 1.1586668 -11.453072 -5.239799 12.212861 -22.56934 19.212152 6.3362823 -10.255629 9.210749 4.30712 3.971922 -15.7353115 14.050165 22.815367 8.302872 2.6132977 -1.673789 12.595399 17.370874 -8.616848 -2.2248392 -1.81435 3.780651 19.888952 -10.481588 -7.375919 10.9917 -13.140734 1.938405 10.272809 0.30525446 -17.577549 5.593088 -0.79445845 5.1541348 16.367994 6.331446 12.86817 -9.114802 -16.711279 1.5211171 -5.644137 -3.4307673 7.923308 -5.403415 28.861763 11.263463 -16.060621 -3.9634836 6.0650334 9.102526 10.603568 -0.7457504 -1.2294688 -2.230001 10.885326 11.832781 -4.2629023 1.3173883 -3.044324 1.7821472 -14.28653 -3.924579 3.786644 -5.0254693 -8.589358 0.67995006 4.482548 1.4296479 7.881822 1.6142504 2.5445817 3.4178152 -2.5110848 2.3550348 9.115767 -2.5172477 3.3433957 2.0744581 -0.72835755 -7.2786546 4.612193 15.874862 4.8358274 0.33837786 1.4973295 -0.7809164 5.820771 10.1944275 -0.8971744 1.9285108 -4.424248 -8.1898155 -0.5262331 6.6695633 -3.9023638 3.5719123 4.4131136 -5.2831287 2.6725721 -9.77285 -4.723093 7.020087 -9.474491 -9.142076 -0.9194271 0.45959312 5.3486705 -0.20216966 6.6361313 10.599666 4.3750896 -2.6875558 -1.5288574 3.4543245 5.92435 0.33391002 -11.263162 -6.6683717 -2.8788729 -5.0338182 -7.0018992 -0.20166436 3.6504054 -4.0256023 4.4645367 -3.6769345 -6.191417 -4.565736 5.8273063 6.780942 -2.2320912 2.4223063 2.145828 7.825712 2.3018615 -13.113729 -1.998551 -0.81397706 -8.0245695 -7.658343 -2.232099 1.4583318 -4.9320045 -5.100926 1.6243865 4.0900927 6.511364 1.7317015 2.6644976 -4.944621 2.0075514 11.08405 18.086245 3.005428 3.2303941 1.8818733 3.4113822 2.2450209 -12.790592 -6.8180423 -5.117553 8.387469 10.381297 -10.241701 -3.5236554 -3.1782656 12.769378 0.00085651875 4.6422305 -1.5916244 20.802217 -2.9904387 3.8069417 -15.499641 3.4918542 -5.9122357 5.9574056 11.630933	Citrifolinoside is an unusual iridoid monoterpenoid isolated from the leaves of Morinda citrifolia. It exhibits significant inhibition of UVB-induced Activator Protein-1 (AP-1) activity in cell cultures. It has a role as a metabolite and an AP-1 antagonist. It is an iridoid monoterpenoid, a beta-D-glucoside, a member of phenols, a gamma-lactone, an enone, an oxaspiro compound, an aromatic ether, an epoxide, an aromatic ketone and a methyl ester.
135340	4.305524 7.7334623 3.0918503 -8.263084 5.2903085 -9.330482 -3.2699618 7.042043 -4.1481814 4.645813 10.855735 -9.684503 2.080995 0.5652934 -1.042522 -6.6996665 -2.6719594 6.095916 -16.669077 0.78716826 -6.7399397 -7.9185863 -1.517501 -13.525425 -7.2216268 8.2679825 -0.98727024 13.662912 -7.5974 -10.213343 0.5087833 -7.4789047 -3.114746 6.884327 10.760333 8.3704815 -5.488288 20.549164 -1.0776081 7.4026194 -5.1570764 -7.4489307 -3.327957 -6.6235337 -14.738918 0.66075313 0.72856545 2.4313931 -0.26160958 5.5751395 12.94543 1.5259403 9.0863085 4.763139 10.335663 -10.487068 1.8247293 -2.50053 -3.0694826 -6.250855 -1.137251 -13.568698 4.066103 15.662031 4.7967415 3.2420704 1.8693326 -3.6838515 7.502742 -3.0667772 -0.6825063 1.2916882 -8.916353 8.765338 -1.9328139 2.2362292 -8.288824 7.645144 2.4607904 5.5900273 -8.54991 -2.5801904 -1.235134 7.5294905 2.0999374 -1.0107603 7.9916015 6.3449926 17.332613 -6.415372 -0.2098684 6.9126434 8.363197 -1.7628298 -3.0174801 0.8092116 8.160727 -1.1320959 8.760887 8.597353 8.888708 6.05593 -5.2277493 -1.1516693 -15.003508 4.1016736 2.1551197 -4.186211 5.7812014 15.47822 -8.386872 3.519586 -13.337154 -1.6986519 6.942126 4.8502884 -2.7167485 4.5209637 7.680413 10.249689 15.983721 2.7067473 -11.033877 -0.38064456 5.361079 -25.836494 15.081224 18.198418 2.806934 12.347057 14.174419 -8.396787 -8.407042 7.680383 11.07576 0.4669001 7.0478578 4.4810467 20.69006 2.5116649 -8.926672 1.3448182 -1.111371 5.905689 18.28659 -21.048248 -3.24579 17.534067 -12.108989 1.7173814 6.3275957 1.3969581 -13.854697 2.6175961 -6.5365615 6.977682 7.8294396 16.054302 22.003965 -2.5911486 -13.573669 5.5835304 -9.995631 -10.9421 11.297851 -1.735831 9.712868 14.135196 -9.221188 10.757245 10.939632 15.931239 -0.058930457 3.0535526 -3.4331658 -2.3392498 23.412773 8.190474 -13.401867 -16.976107 1.8803709 2.9628263 -8.469039 -2.8823106 8.672717 5.5477896 -5.519692 3.5867941 4.9179783 9.637751 7.250573 19.902208 -1.5201066 -2.1801198 -0.6060408 -0.27070177 2.539937 8.998813 4.07191 2.628539 -12.026294 -2.6568458 4.5673275 5.946292 5.182834 -5.620611 1.7206955 0.44470978 2.5812676 4.505932 -6.663921 -3.217421 3.7220223 -10.462918 -3.0241394 2.284738 -7.353057 1.3038989 15.620376 -2.4617186 -4.57725 7.860931 -8.247968 5.2026715 -22.10997 -0.59410745 -7.475887 0.9534772 -5.5557 8.065644 4.0700126 6.6881027 -7.5465646 -8.7359 3.851761 1.6577513 16.264671 -0.98890495 -8.384943 0.12248844 0.030264102 -0.6788759 5.0391665 -5.7344923 6.08277 2.5921144 2.4228506 -1.2893703 -2.9485662 8.073347 5.5010715 2.3624792 0.6793035 0.7150465 1.4879903 -1.842158 5.9906063 -10.432828 -7.229747 -5.711915 4.502954 -7.6346474 0.08532044 -8.10097 11.611198 -0.49517334 0.043353364 -7.2697597 9.449964 -5.4532733 -7.1362305 -2.9941907 6.0736933 3.2195146 6.008476 15.11914 -4.8494587 -9.494427 8.441171 -4.560184 -3.4902682 -3.7999554 -6.6099124 -2.0484924 11.112535 3.5088282 5.1098976 -3.7976232 6.883148 4.147237 13.88402 4.7063413 9.504707 -4.0016847 7.978424 -12.323645 0.63539976 3.3951814 6.489787 8.803524	1-stearoyl-2-acetyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and acetyl respectively. It derives from an acetic acid and an octadecanoic acid.
5280551	-2.1083632 3.2910552 -1.6230372 -3.0461004 0.549041 -7.6111255 -6.2444963 2.9738424 -1.6768506 1.2877142 7.120975 -7.890098 0.68094885 10.61097 6.30025 -1.4433872 4.629379 1.2447952 -10.825123 4.6179237 -4.0223227 -5.3597145 0.14136827 -6.1444345 1.5685662 -0.91568875 -1.5372512 7.5570035 -2.9160295 -3.1743913 -0.19801593 -0.07642071 4.1986866 3.1311166 0.51875633 3.7515202 0.44665894 2.4662786 0.52089256 -1.8192996 -0.76888967 2.429743 0.26753995 -7.4708614 2.957785 -4.019302 7.947521 -4.4349895 1.2836804 5.8101816 6.342953 -0.33015135 3.429295 4.2135363 -2.4050207 1.5952935 -5.822438 -5.6768146 -3.851284 -0.42521065 -2.9982088 -1.4115287 -2.8696759 1.2162554 -1.4461162 -0.3589084 1.0145391 1.229886 -1.5772054 5.0734286 2.0068042 -0.3617103 -0.0013250709 1.4875947 -2.3164735 -4.4238114 -6.911082 10.235503 7.703259 8.253883 1.418501 -4.822214 0.34691113 -0.24870005 0.5920948 -0.5552504 -0.02359721 -2.9242194 9.538895 -3.8243723 -1.9453102 -6.9389963 -0.9969451 0.16740808 2.3914819 0.6126337 1.4117554 0.44855857 -4.6895595 0.26495323 -2.7276838 -7.109449 -6.8762836 -2.4716861 5.873384 2.1479836 0.32131046 -6.3807964 2.3070483 -0.7930214 -3.9421594 -2.9337053 -3.747539 -0.6650599 7.658774 -4.4192133 2.2697256 -1.2488595 2.2347996 6.725952 3.9340954 -0.51884633 -4.975014 -1.7773032 8.662081 -6.903704 4.947696 5.619043 -2.9955845 1.911025 3.667325 1.3178351 -6.986821 0.5793556 9.61316 5.3913655 -2.2367995 -4.433894 1.6698916 7.5132833 -3.7398624 -1.5580248 -2.1533887 4.897739 9.797069 -6.7463713 -1.1623998 0.14040428 -6.236813 0.96015775 9.608759 -3.566773 -13.174371 2.982964 -2.6493092 1.4899479 5.6487913 0.42475826 0.18649669 -8.656964 -2.067434 -0.010135071 -2.4647436 -3.2919862 8.86838 -3.0116792 10.697414 4.6369085 -3.099216 -4.6116056 0.46199745 1.0714601 6.169203 -2.1050382 2.084197 -2.7365456 4.004674 0.57400155 -4.5678353 3.0809026 5.640138 -1.5632681 -8.389793 -3.37533 3.457932 -1.5594665 -6.186199 3.6044478 -1.5079675 0.60602784 5.4424796 -2.6329577 0.88723993 0.1703881 -6.685105 -2.7053578 4.6771674 -2.1402755 -2.2615907 -1.6450123 1.3035035 -9.112405 2.111434 3.3832083 -0.41105363 0.8585377 -1.4511263 -1.8579268 5.555419 1.8188539 -1.9340323 6.740517 1.098393 0.21719103 4.840359 1.5818161 -1.3487235 4.252025 -1.4998548 -3.790773 2.4481444 -9.04164 -6.1967754 -3.3786807 -5.893028 -0.5534271 8.55472 -2.8734791 2.021918 -5.1472435 3.1506958 9.4560795 3.2334373 -3.1645467 -4.232843 -0.4687964 -2.9332478 1.5731322 1.2428663 -2.8610241 0.6962025 -6.135874 -5.265669 0.28966796 1.0251137 -2.8583884 3.9591863 -0.1307255 -3.8043563 1.509223 1.3780355 5.6223125 4.025549 -0.7749881 -4.0635276 -0.7314442 2.4391057 -5.2316294 1.2612271 -7.0850716 -1.1400902 -5.221701 -5.495513 5.788562 -7.4567614 -0.58630204 -2.1583855 1.0868595 -0.09145715 5.3128977 3.1103034 -2.7347493 -0.0024003312 9.580485 10.670835 -2.8432841 4.2325554 5.0723944 1.876287 -0.5944712 -8.910607 -7.703963 -5.4655776 7.848904 4.9976764 -4.8455677 3.677016 -0.334531 7.5727158 1.495442 0.6163174 1.7029531 7.8102627 -2.2027643 2.3165944 -4.9672937 2.4005527 -1.7103299 1.561381 5.4519124	2'-hydroxyformononetin is a member of the class of 4'-methoxyisoflavones that is formononetin with a hydroxy group at the 2'position. It has a role as an anti-inflammatory agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a formononetin. It is a conjugate acid of a 2'-hydroxyformononetin(1-).
86583463	3.3572636 4.308438 2.197687 -8.164122 0.5998972 -6.025964 -2.7724423 6.504964 -6.5687103 4.978648 6.65484 -9.39967 2.3732824 -3.3384635 -2.2861605 -4.9049497 -1.9851412 6.387691 -9.88719 -0.7457963 -6.53683 -5.026081 -0.45414484 -15.0017395 -3.45454 9.035707 1.7003729 9.798905 -6.3763413 -6.0946946 0.50978833 -6.583415 -1.1652017 6.040831 8.88127 6.8166757 -5.218361 14.389708 -3.0372956 9.597589 -1.9638656 -11.20387 -0.5737744 -1.8077955 -10.4573145 1.3348272 -2.8745046 3.3545363 -2.011965 6.683881 8.683631 4.6140122 7.0307097 6.817303 5.1539664 -8.02188 1.7556847 -1.2233335 0.96107876 -3.2536976 -1.8948139 -11.508887 0.61340654 13.407365 6.836553 1.4131237 -0.0765466 -1.8046788 3.6619172 -4.1644006 1.1213138 -1.9378675 -5.3320675 5.5068016 -3.2001019 1.0919318 -1.1398673 6.0516167 1.9793975 1.4032756 -7.891023 -2.15286 1.1154602 7.631098 2.3327136 -1.4135315 2.9861288 3.711145 12.553596 -6.069711 2.9738603 6.6096106 6.464501 -2.1045625 -0.1408599 -0.7415843 0.88113 -0.3016855 4.3375793 8.143283 6.1943316 4.9909573 -6.218776 -1.8756071 -9.357042 5.80428 0.90332824 2.20728 4.6552663 9.406829 -5.543027 5.4212713 -9.419369 -1.7815737 1.6425424 -1.1577967 -2.0311718 4.4623933 7.8075824 11.138238 13.980975 3.7375467 -6.043466 -0.68618536 4.5106044 -16.69509 7.8053656 13.435671 -0.011052921 6.571882 13.545911 -8.045628 -4.79206 3.955218 7.9231153 -3.1563556 5.071661 2.1883428 15.02015 -1.0533252 -7.238648 1.533495 1.195709 6.546296 11.941819 -16.964228 -4.9465303 11.042778 -8.4529915 0.9516232 1.7865709 -0.5836408 -8.708014 2.859136 -4.574522 3.6420224 6.308577 10.561168 15.255688 -0.17837156 -11.342965 4.0864086 -5.1355968 -8.70215 8.6686325 0.59842324 5.566864 10.300383 -5.22189 8.138592 3.470065 10.363393 -1.7649094 1.3026042 -2.3648665 -0.91473573 14.699557 5.7957177 -13.0032015 -14.892375 2.4040082 1.9567318 -5.754797 1.6709238 7.992442 4.4665275 -3.310272 0.29735377 6.629055 10.546911 2.8637478 15.048967 -3.2715595 -1.4315183 -0.9656134 3.0015416 1.6680552 7.398474 5.6673574 1.3681484 -7.159993 -0.032858238 4.025471 3.0953877 2.162542 -8.936902 1.1934808 -0.22444007 1.578517 0.60915905 -4.5509953 -0.66220367 5.7869434 -10.049082 1.4981338 -2.334612 -7.7759595 -3.2935982 9.082053 -4.575951 -3.9216013 7.494005 -5.959482 5.215222 -20.696133 2.4673772 -5.9299803 -0.31272313 -7.545023 8.677497 0.4990084 2.7853105 -5.386653 -4.690879 1.8934497 -0.6122201 12.165865 -0.85287464 -4.848526 0.02953875 -1.3306305 -3.4561255 3.2328029 -2.7828622 3.915369 4.3504663 1.8369465 -2.00278 -5.231025 9.637362 7.5191407 -0.6063074 -1.5838816 4.2468367 1.1072551 -3.851042 7.875392 -8.67076 -7.270553 -4.610671 2.301605 -6.3199778 -1.3557736 -4.627368 5.116203 1.0982465 2.06539 -6.7890234 9.6191225 -3.8360476 -5.5076776 -4.2522855 1.0331959 3.7101822 0.9591553 12.218683 -3.1509793 -3.712897 7.44505 -5.686899 -6.802414 -0.24243005 -4.6769524 -2.399139 10.283401 5.0710998 1.4627849 -1.5375682 7.4797325 7.376724 9.624361 3.1188278 6.4361844 -1.2655607 3.3103096 -7.2561183 5.800967 -0.20939884 5.0792513 4.8425894	2-hydroxynervonate(1-) is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxynervonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (15Z)-tetracosenoate.
29507	1.8272318 1.0561079 1.1230989 -4.7873993 1.4000351 -1.5825361 -0.84674215 3.9557495 -4.069294 2.0966775 3.764305 -5.581686 1.0552207 -2.4006119 -0.78524923 -3.2030697 -1.4021795 3.2786896 -5.1349225 -0.6343595 -3.7005606 -2.4461052 -0.06768465 -8.386994 -0.9855406 5.3621774 -0.2738579 4.611739 -3.2128263 -3.2901406 1.013899 -3.1578393 -0.38507664 3.4121854 3.7692351 3.5063102 -3.5028222 8.860761 -1.2117575 4.5526586 -1.9991182 -6.908552 0.051572256 -1.4588408 -5.2898827 0.13214682 -1.1857558 1.5256449 -0.47573328 4.0824714 4.5855165 2.5971894 3.6185734 4.182221 2.414771 -4.337489 1.4416279 -1.1381257 0.60592926 -1.768159 -1.0501201 -7.063553 0.3044007 7.929382 4.5727115 0.8803824 -1.1979939 -1.4690983 1.2668952 -0.9215005 -0.7925551 -2.74313 -2.8962893 3.4520645 -1.5377291 0.23204835 0.7074783 3.6644082 0.93602717 0.78638124 -4.378601 -0.46297646 0.3611961 4.8164186 1.5312501 -0.118429095 2.4837995 1.305155 7.7828884 -3.3453712 1.7472582 4.7574873 3.2816906 -1.3026445 0.9840568 -0.29813132 1.1331872 0.14894672 3.5950668 5.896576 3.7965984 2.9370544 -2.9765885 0.24477968 -6.036561 3.811081 1.9997013 1.6143982 2.2069726 5.8970966 -2.8452466 4.7895403 -4.7593684 -0.95943886 0.56755394 -0.52704203 -0.25092548 2.4543972 3.92131 6.42162 7.2556376 2.461846 -4.7793703 -0.07488693 2.2325609 -8.866134 3.4580374 5.823563 1.5419458 3.369593 7.9044294 -5.331635 -2.932439 3.038812 4.1158257 -1.1754959 3.647669 1.5743898 8.274517 -0.77868366 -4.802469 1.4758734 0.08597249 2.5849495 7.071526 -9.5448265 -4.0039773 7.303664 -4.826429 1.0178069 2.0615005 -0.33972222 -3.96585 2.2392724 -4.1454835 2.179988 3.7933896 6.392354 8.103355 -0.080624744 -5.0130177 1.237325 -4.2506795 -4.3933682 5.227393 0.82545716 3.7611506 6.5106564 -2.6582377 4.8107285 2.8201559 5.6606703 -1.0034503 0.48829108 -1.5604049 -0.45624602 8.440685 2.5694788 -8.755967 -8.287372 0.85136443 1.2368394 -2.395335 0.8468589 4.5256257 3.0486653 -1.7131498 1.3638816 3.097786 5.7827888 1.3008314 7.8993587 -2.672375 -0.023306116 -0.37041685 0.4222105 0.18268554 4.2943463 3.9250064 1.3565612 -4.0856004 -1.7972233 2.4477265 2.2031367 0.37208098 -5.8212576 0.25247696 0.1279002 -0.7993168 0.36667877 -3.2795541 0.018035375 4.3803725 -5.4863133 0.88735175 -1.1195662 -5.3220053 -0.3524144 5.0270553 -1.8612916 -1.494455 3.3756208 -3.5998936 2.7755032 -11.674167 1.407504 -2.8045578 -0.65722674 -3.6229517 4.93943 -0.30236745 1.4685888 -3.316999 -2.7129414 0.286584 0.28719088 6.59819 0.88899475 -2.4845235 1.4722974 -0.67527866 -2.8950298 1.969794 -1.2854244 2.0148833 2.793936 2.881825 -1.8830528 -3.4078984 4.6780806 3.149538 -0.49478698 0.21102144 1.4248316 0.48286736 -2.0435362 3.3897448 -5.0429864 -4.1345596 -3.4960358 0.41747022 -3.0690331 -0.36347187 -3.0436873 3.7517817 -0.40612292 0.7381734 -4.911834 5.5729737 -1.5622025 -3.1838675 -3.0798564 0.7139394 2.0258963 0.034161612 5.9218206 -2.908692 -2.031145 5.210523 -3.2343643 -3.4780226 -1.3621536 -2.8744142 -1.516189 6.0347347 2.6231248 1.0835124 0.31144804 3.8664277 4.0173197 5.553636 1.6110528 3.5870035 -0.061676495 2.705053 -4.878504 4.1629977 -0.06710474 3.0303884 3.56039	1-iodotetradecane is an organoiodine compound that is tetradecane substituted by an iodo group at position 1. It has a role as a metabolite.
70678637	4.7218785 16.783157 6.3444138 -15.481366 3.6924984 -24.186836 -4.526347 11.929995 -4.9441795 7.411486 12.872202 -22.709476 -4.6011386 -0.0737713 -1.9636364 -7.182707 -3.3686056 4.9309626 -32.018406 5.8469715 -19.400084 -18.043848 -5.2818213 -28.31759 -12.206839 18.822872 3.9523423 17.816803 -10.810301 -15.571908 3.2570496 -10.738295 -1.5601171 17.521399 22.933214 13.123253 -11.761825 30.916605 -7.0666714 16.017923 -13.465689 -16.785345 -4.4754004 -5.5967517 -22.290667 1.2785162 -4.432098 10.512869 -3.7195091 23.02502 20.798597 6.8982344 15.652174 10.730739 20.13905 -13.573202 4.430167 4.236545 -2.8408864 -7.9263706 -0.5291975 -27.358488 8.221377 27.951656 7.814726 1.5353928 2.7228146 -0.58989465 2.0757222 -6.6580787 0.11761224 1.3203171 -15.251595 13.907829 -5.4601603 -0.32065654 -11.168722 14.884422 2.6448696 5.3929696 -18.818766 -10.558648 -0.86272633 14.545615 6.403705 -5.2323275 15.8226 9.919969 28.878464 -10.482956 4.0361705 7.591011 9.188151 -1.1936733 2.1245959 1.1404954 8.344881 1.6218387 9.071364 14.350375 17.371265 11.335779 -17.536491 -4.5872493 -9.822204 6.3190427 0.09265132 9.110196 7.3992352 19.501333 -15.118283 8.768634 -14.042794 -3.1945386 12.666339 -7.2926054 -6.3236136 10.614114 18.761753 22.128994 27.118399 9.81745 -25.46787 -2.2200377 9.503869 -34.72749 22.36251 28.751383 -5.218451 15.985357 23.131632 -7.40881 -14.856898 15.484339 25.961592 -5.425601 11.081234 1.78078 35.097 2.3442597 -16.189713 0.7393265 3.1969934 12.211558 33.91107 -32.727364 -11.743992 28.181814 -20.970114 3.6668048 12.45908 2.3925679 -20.718613 7.7934394 -8.381108 10.090087 22.352098 25.427046 36.196163 -4.2988625 -25.98724 5.4672623 -16.498053 -15.688428 17.30091 0.9461515 28.084427 17.416962 -14.095255 14.072501 11.179438 26.654411 1.7443233 -1.9094164 -7.5170107 -0.7256323 35.00864 19.560587 -25.04391 -29.437845 -4.0312552 2.910411 -16.069283 4.304941 14.725234 5.956071 0.9256953 -3.4259024 14.300694 17.67482 8.584641 28.894287 -3.9789224 -0.94250536 -0.6353438 7.4154305 2.8809562 13.988906 7.259149 1.3744353 -12.682584 -1.7345266 11.134002 12.700268 9.333243 -13.379023 -0.2301318 2.4528515 4.3511314 6.8653893 -2.231036 -4.002143 5.284941 -14.54688 -4.5356755 4.769487 -16.432217 -0.049419582 21.818336 -11.482652 -8.510053 7.5215993 -7.9878535 13.32068 -36.13552 -3.2323601 -14.870564 1.6499989 -12.347406 18.052635 0.26657647 6.35781 -11.410408 -5.5898585 2.7994714 -2.7286088 26.70638 0.4598237 -13.701339 -0.5265273 -2.9605544 -7.4207807 6.410533 -6.948314 17.026497 8.412172 2.2854838 -9.158633 -8.146239 13.088204 14.121301 0.74450463 -4.0420747 11.613986 5.4306264 -0.73784447 10.437751 -21.741323 -15.26987 -2.2138076 1.8796713 -12.7597685 0.16974792 -8.826937 13.027937 -0.63376915 6.0888715 -10.042702 21.05163 -9.471803 -7.3048525 -6.6925755 -0.41605392 1.6251771 13.95784 29.569124 -9.220193 -15.397692 16.900055 -3.72835 -6.041857 -5.59088 -6.2064505 -3.2500215 25.738335 2.8485832 -0.9461604 -3.2224317 17.470728 11.825331 18.232409 1.3692951 22.673447 -6.671975 6.347957 -23.565248 5.487045 -1.0170786 14.303089 12.904484	Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-) is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2,3-OH-24:0).
25244685	8.868156 6.643266 1.9808698 -4.4733534 -8.157043 -6.4044294 -3.2268043 -1.1104059 1.0371237 6.8696136 7.691188 -3.855576 -1.4314774 5.55182 -1.521116 -0.9086771 12.181629 -1.3806527 -4.861402 5.605633 -5.414931 -9.451833 -9.893627 -1.626091 -6.897643 1.3495548 1.7720238 11.210274 -0.50427234 -3.9062178 -0.037326474 -2.1509743 -1.1798934 6.666748 9.990381 -2.8046963 -0.5898656 5.4608145 -1.847636 4.0923324 -8.286462 2.8269591 13.564715 -1.6461604 -1.4092836 -0.7903923 0.56163156 -1.6393265 -6.7438884 0.2864919 10.788251 -3.7069974 2.4053497 4.233451 3.3473806 9.997628 0.57192737 6.7658606 -2.2260733 0.7014293 8.177917 -5.2444787 -5.0926247 11.165225 -3.1013782 -0.8671158 4.1439233 2.2456625 4.8191657 -3.879754 -1.5204792 2.903876 -8.469064 -4.9655414 0.9009589 -4.5813465 -1.9682343 7.4533324 3.1531131 5.171314 -5.6137314 -6.2434163 -2.5017097 6.7903047 4.18631 -6.45435 0.5562495 -0.25839147 7.2393646 -1.0345502 3.0773199 0.98884356 -7.01758 4.945821 -6.559097 4.7444487 1.5501127 -0.106376655 -7.2011366 -2.5663147 6.129694 -9.209013 -7.705965 -0.42720708 2.4625394 3.8390846 -6.0367355 -9.337915 -3.4280589 8.630501 -4.508988 3.6610641 4.415164 1.7219936 9.75721 -4.9813857 0.363685 -4.3312364 8.328604 4.6955557 2.2278488 0.44004503 -5.0077972 -4.3725433 7.795833 -8.734594 8.0443535 3.727188 -0.47813022 5.7803617 0.09400576 1.2729355 -12.880204 3.3453245 10.710227 4.653662 5.1067624 1.8225796 11.67828 5.4634795 -1.9275161 -2.1526113 1.6487806 5.9905186 3.1546624 -6.8895836 -5.3316045 7.254507 -0.8587833 -0.009729102 -6.23579 2.3119295 -5.3393703 0.08443561 6.3131514 -0.10492189 5.8419485 4.0621057 4.442181 -2.3576667 -7.6053705 1.1715568 -4.263109 -3.272904 -9.7721195 -5.6338434 11.133105 2.7021513 -6.525609 -2.7143278 -1.9955218 3.2887113 2.485638 -1.0114086 -1.2717265 -3.0218577 0.49902686 6.611567 1.2932473 1.907644 -0.5911854 3.5443923 -6.384151 2.0901291 3.2681892 -2.4888253 -6.37755 1.7302232 3.723372 2.485034 10.179649 6.4787364 4.9533105 -4.397405 -2.7449517 2.1930163 9.003597 -0.51010895 2.3830838 1.8696368 -1.3648494 1.7011468 4.682972 10.719481 2.1249015 1.0771759 7.419539 0.656644 3.8349197 8.0077 0.61695296 -2.1283555 -5.3275905 -5.655901 6.6174235 0.36049533 -3.119971 -7.844913 2.7069702 5.769737 5.703029 -2.4808614 -5.811416 1.1527426 -4.0563955 -8.021207 -1.9766061 1.0868316 -2.1309118 5.628916 -1.5647185 1.6020701 1.8239655 -3.0059416 3.1371877 4.8629923 3.9250045 -1.1633749 -1.9737593 -7.4728017 0.5228396 -1.5431637 -7.251658 0.46467105 -4.274156 -5.6282735 0.25294724 6.9456663 -3.9891467 -4.6490693 5.0909057 2.5044491 -3.3360999 2.7897592 1.0219389 9.234981 6.416663 -6.616851 3.0711076 -2.291416 -6.2907634 -0.694505 -2.638804 -1.8159628 -6.0964384 -4.582763 1.4925431 -0.6007798 7.0093365 -3.5594063 -1.4309433 2.7611885 1.0826521 11.874209 5.358671 -2.0870953 0.009073652 0.67203856 -5.975429 -4.3668213 -10.227599 -4.469292 -4.3717546 -1.856345 -0.41275734 -6.580013 -8.203569 -2.3249354 6.065136 1.1536171 9.611353 -2.951481 12.449415 3.7143064 -3.528241 -12.468752 0.4994471 -5.3275986 4.867475 7.738472	Gibberellin A25(2-) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A25. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A25.
45480552	2.1169307 4.4039807 1.1474811 -1.5904441 -1.0799087 -5.2204647 -0.57172275 2.9271398 0.78591204 2.3429465 3.889996 -2.1456099 -0.3361519 0.12463415 -0.21901181 -2.372224 -0.069915965 -0.26019016 -5.275644 1.8983275 -4.0062075 -4.5281734 -3.3035116 -2.2951112 -3.8609657 0.6343796 0.9795377 2.6165512 -2.191188 -2.8109825 -1.0867062 -1.8257276 -0.484561 1.8417734 3.4199698 2.5287724 0.5662291 2.8897874 -0.79205275 1.3749981 -2.0199046 0.5086155 -1.0500281 -2.4909558 -2.6656046 1.8746493 1.789491 -0.16824469 -1.6877176 0.48491964 5.3799233 -0.47519904 2.5256205 2.2653782 3.8893504 -1.0094931 0.39470023 -0.7848528 -2.4415505 -2.0325077 1.0323132 -2.5496092 2.2484305 2.9302328 -0.35954532 1.471418 2.627849 -0.76004803 1.7853342 -0.10333366 0.92276424 2.6616344 -4.0438757 0.44531667 -1.2165724 0.0057861283 -4.160241 0.47889435 1.2489531 1.336957 -1.7607676 -2.6586912 -0.9579689 -0.3674876 0.37069258 -1.4629056 3.5592895 2.4518883 3.6742296 0.12154966 -0.9228836 -0.12889124 0.7648915 0.041749284 -2.0321667 2.1022143 4.1120577 -0.6762079 0.8057899 0.120322585 3.5076966 1.480996 -2.364682 -2.2770817 -2.6266375 -1.8238728 -1.3276683 -0.63218105 1.8740168 2.5279458 -2.8194742 -2.245878 -2.1972935 0.802051 3.303918 0.69575775 -0.9431774 -0.4472132 2.366419 1.6731342 3.7534618 0.3379727 -5.264154 -0.029630184 1.3917547 -3.894909 4.531817 4.855345 0.29564583 2.694849 2.9453285 0.99261165 -3.8944833 2.6564884 4.107559 0.33977014 2.2312455 -0.13956136 6.2156878 1.4779303 -0.4150192 -0.7469119 -1.455524 3.127115 4.9724 -6.0726113 0.66644144 4.348965 -2.010758 0.7985527 1.5444806 1.053744 -4.947015 -0.9906427 1.3656431 1.3159378 3.4738152 4.1884294 3.84763 -0.7565093 -3.5773964 1.8331472 -2.5031323 -2.5439987 1.5546494 -2.1380818 3.9595087 1.1656147 -4.834323 0.95751333 1.9926466 4.952377 1.6636987 -0.9966092 -1.5401807 -1.7000372 5.923126 4.1193166 1.3982129 -3.7040775 -0.41816866 0.5077634 -3.2984524 0.031127572 0.78976893 -0.017020829 -0.28105718 0.36345786 1.7428453 1.2920895 1.7253876 5.1078734 1.1106793 -0.88421875 -1.5069821 0.27431887 2.2689817 0.5628952 -2.0906298 -0.68508077 -3.8659153 -0.9028146 2.7150998 3.4265583 1.2599876 0.8129551 0.29113322 1.3840826 3.037291 3.1209273 0.6658482 -1.348964 -0.7787306 -0.3980916 -1.0426977 0.5744101 -1.1191255 0.9542751 4.6164284 0.3674108 -1.7310189 0.65617955 -1.6635119 2.103749 -3.47338 -1.7208043 -0.5973904 1.127229 -1.8758146 1.1336917 0.13346033 3.1941895 -1.2648258 -0.87769616 1.5249971 -1.113566 2.792649 -1.979893 -1.4715517 -1.4237101 1.4647845 1.0823797 0.9258072 -2.4979222 4.022361 -0.04629454 -1.0289607 0.6739365 0.2878273 0.7617382 1.6259128 0.38909307 0.63465333 0.49588025 -0.3319342 -0.043870777 0.5524371 -3.0538316 -0.010147773 0.24966429 1.0946375 -1.3693382 0.592172 -1.5039314 1.6421723 -0.09294857 0.3123854 0.07533696 2.3035457 -2.6967676 0.3171205 1.2734548 1.8463328 -1.1812385 4.0140514 2.7649412 0.08787128 -3.881933 0.66673255 1.373762 0.73309964 -1.1374314 -2.6288888 -0.010084465 3.2900624 -2.1920345 0.45878774 -0.5335517 1.5434856 0.4013024 4.259687 0.3128756 2.264863 -2.8032682 0.45455772 -2.4914293 -2.2696736 1.3990835 2.7251823 2.0420625	(2S)-2-hydroxy-3-oxobutyl phosphate(2-) is the dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate. It is a conjugate base of a (2S)-2-hydroxy-3-oxobutyl phosphate.
73412	4.121992 4.719873 0.80433524 -3.5222282 -7.230031 -8.983824 -3.3347769 -2.971122 8.001847 10.376407 7.2328844 -7.216355 -6.6274543 15.17357 5.2113028 4.1175594 17.243475 -5.428875 -16.144485 8.167645 -5.516314 -21.132973 -12.093597 0.5129572 -10.337165 5.0430675 0.14247319 16.373173 0.21196319 -9.447687 3.5172575 -0.120831065 -1.776466 8.377 16.769941 -0.67749023 -3.491211 9.317432 -8.140392 0.25172532 -11.467652 7.291891 17.840385 -4.194961 -2.8035548 -2.3172295 0.21417269 1.5552454 -3.702851 9.580961 8.591141 -9.341144 7.4289904 -0.85325944 5.5526304 12.277982 -2.3228626 14.85173 -1.7042677 -0.5251642 10.2894 -8.714399 -3.2313917 19.1609 -6.915542 -5.8962 3.8835645 5.8837366 1.8383925 -7.998708 -7.06238 2.553282 -13.543576 -1.2086339 6.6711917 -6.23289 -3.5996099 14.496232 4.1712165 6.9091344 -6.5401673 -3.6432881 -1.0982271 9.110497 4.666289 -6.7956285 5.8054824 -5.8621535 13.280646 -2.7989922 4.418355 -1.2474033 -4.3610806 3.5662622 -2.1199102 6.982391 2.1284132 5.5305257 -7.549404 -6.13586 5.298602 -11.45158 -9.469167 1.2785149 8.849474 8.32665 -8.482417 -10.420113 -3.9349124 11.662426 -11.313049 6.822117 4.7120266 -2.5029876 14.17781 -9.975713 0.16016018 0.21686667 9.367824 10.579323 4.4263153 5.9267273 -7.4022202 -3.5672967 12.469042 -17.366915 12.35117 5.249226 -8.072688 11.157091 0.2718004 3.5830064 -16.718985 6.306846 18.19897 7.051122 5.1520452 1.5227906 17.59447 12.652199 -8.673827 1.6251284 1.6362919 4.703591 6.5544195 -11.637123 -11.599597 9.168754 -7.7827463 0.699471 -4.5132775 -0.122192025 -11.431764 4.3347764 6.2801538 0.24638928 11.779842 7.9308877 13.517955 -7.4338446 -9.402563 2.327436 -7.3297863 -2.7111118 -12.911752 0.5281147 17.945583 5.565465 -11.882851 -4.4450593 6.2513385 11.207871 2.4534993 1.2247453 -4.8187346 -3.6752398 3.1977568 10.949473 -3.8013592 2.4939113 -8.800065 3.718871 -12.609517 0.10264746 6.7211947 -1.9204127 -6.9243674 1.2378349 2.4578757 0.03173364 12.124912 8.026851 6.0586085 -6.029174 7.158341 2.7201834 10.302517 -0.7659886 3.199649 3.8915079 3.8891096 3.587045 8.006002 13.942163 4.909985 4.126436 7.286036 -1.2104062 4.510605 8.629785 3.1078525 -1.2930847 -9.724292 -9.273439 3.0877576 3.5948062 0.20527376 -2.41305 2.485346 1.4961884 4.5470905 -6.0752897 -5.9936576 3.1817193 -2.445851 -13.045525 -6.3834753 6.2544 3.5325139 7.2280703 0.7643018 2.1089957 4.353348 -4.2704535 0.46321762 2.946827 6.041854 -0.13270405 -7.5202026 -14.258862 -6.3256187 1.7353935 -7.2293224 3.9085755 -3.307571 -2.947648 -1.7604388 6.1432877 -4.182243 -9.338563 3.9305074 1.7706703 -6.932703 4.3000703 3.5939107 10.903422 6.1321077 -7.762889 1.0943518 2.454552 -13.57458 0.22554708 -6.787386 -0.32477736 -3.8554287 -5.8002486 6.464625 -1.4637164 7.7464437 -5.1003494 1.4443794 -0.39168203 -4.4147267 11.175343 9.626984 2.3542857 -3.5993729 0.957243 -2.7494848 -4.0845985 -11.994222 -4.094614 -0.014146663 1.2310839 0.5347642 -9.933317 -13.563784 -1.101137 13.17317 5.613855 6.6360784 -7.0286384 20.699524 4.8501186 -7.0725555 -19.951889 1.473207 -6.1369495 5.409241 9.023262	Madecassic acid is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta stereoisomer). It has a role as an antioxidant and a plant metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from a hydride of an ursane.
16070014	6.648302 8.669272 -0.96363735 -4.0707273 -5.4096475 -7.558289 -7.862077 -0.5278351 0.61097324 10.008683 10.756871 -7.4505095 -2.3967316 12.272845 3.7835822 1.5330161 14.150077 -1.5773727 -12.526723 6.982294 -5.905038 -11.070616 -10.143447 -0.009917811 -9.117121 1.3780689 0.53066385 16.291803 -1.231563 -7.474203 1.5540243 1.3622642 -1.1584058 6.3543515 12.509407 1.1349553 -0.33937764 7.2965603 -6.1594715 0.67059225 -7.6670775 3.8594346 14.298698 -2.5024388 0.8130536 -1.8891106 4.707247 -3.4934158 -5.5185547 4.760725 8.326505 -4.861786 4.80297 -2.0546548 0.8005707 9.516892 -3.8896356 6.783721 -3.3652601 0.03447189 7.688924 -7.113455 -4.7082314 13.355998 -4.5908356 -2.3036268 2.6208081 4.3303356 3.0024028 -3.397059 -5.7423015 1.415691 -4.3954663 0.69088703 4.9312153 -4.830499 -2.4909356 13.694236 5.437185 6.753681 -3.2988095 -4.819979 0.72299224 7.893037 2.037057 -8.5455885 4.433271 -5.23417 13.797802 -5.48843 4.976377 -3.7621768 -5.2648454 2.6834652 -2.880285 6.312402 -1.6584836 1.2262497 -6.546088 -2.4895573 0.39616486 -11.209061 -10.601796 0.16229935 9.830141 4.908484 -7.31497 -9.906825 -4.2217913 7.1543293 -9.793206 2.9410272 5.8851666 -0.9402983 12.262854 -6.894642 -0.34661397 -1.619449 4.5015197 9.042185 2.4662712 3.5877295 -6.228261 -2.4959974 10.242364 -12.346052 9.03565 5.8745637 -4.8400016 7.91261 1.399592 3.344857 -12.414392 3.4271255 11.505378 4.004223 6.296856 0.08658941 8.549929 8.910327 -5.1904564 -0.52395904 1.1138942 5.539819 2.584085 -6.1509514 -6.8497324 6.4535913 -5.561555 -0.53527564 -1.0186279 -0.53158724 -9.115517 2.3832464 4.6138725 -0.36595196 6.899544 3.6221132 5.469798 -5.9775524 -5.642468 1.9551556 -7.1579723 -3.7972107 -9.416039 -2.5600305 13.4187 2.3927546 -7.082132 -5.8778324 -1.2883765 4.2328715 3.537302 -1.6936858 -3.0267289 -2.0868044 1.3515447 7.285523 -3.109467 4.675833 -4.3356624 3.6504989 -12.191286 -0.19592133 5.7553687 -0.102768704 -3.069179 0.5073151 1.1128216 0.48831987 8.853169 4.509422 6.1823955 -6.2851205 1.8741958 2.0289283 11.290609 -1.4041107 1.1807595 4.324029 3.4509525 -0.68527555 5.2812715 9.147575 7.8537264 6.589323 4.2582617 -0.6020435 4.581126 8.184224 1.0797977 -0.71040905 -5.867197 -8.179617 4.262944 1.376032 1.963556 -2.907267 -1.7481523 1.9808432 5.5982647 -8.298468 -4.9931145 -2.0002975 1.0365834 -8.129568 -1.0432287 0.05715458 0.9844777 5.368493 -1.0619028 0.28837705 6.8802247 -0.15350121 -0.8777344 2.8187978 -0.6100662 1.5164268 -2.0231152 -11.436608 -5.5230217 -4.2284718 -7.764378 2.8864174 -5.6327996 -2.5095203 -2.3031552 7.1534414 -3.8681662 -3.9823387 4.1269274 2.5598392 -0.62910974 3.9227962 -1.2214367 7.3747873 4.5770125 -4.7922544 2.3568592 0.21591967 -8.329018 0.293596 -4.686521 1.6026609 -7.6946816 -5.797728 0.7906192 -2.4254987 4.5195246 0.40725577 0.3016851 -2.3065255 -6.5940886 9.71101 10.696783 -1.4783497 -1.8273134 1.3355807 -2.5278275 -5.7380896 -13.917864 -6.2237 -2.6769733 4.5406647 0.57486165 -10.025538 -11.124046 -1.5751002 13.056889 5.8740983 1.9079429 -3.4906688 16.248318 1.999571 -3.9393814 -11.888446 1.3519111 -4.437008 3.531115 8.161609	Hellebrigenin is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, a 14beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a 5beta-bufanolide.
424	-0.6550974 1.9065245 -1.5498807 -1.713985 -0.6140151 -3.917749 0.48730817 1.7257906 -1.1909876 0.29963008 0.5253157 -3.8138034 -0.22825956 -0.81905246 -1.1727855 -1.13266 -0.14552903 -0.5145574 -4.685953 2.658219 -2.262565 -3.246429 -0.61013305 -2.793167 -0.77687436 0.49247417 0.44796818 0.9542328 -1.4833004 -3.057243 -0.31072342 -1.0124519 1.248457 2.8705578 1.229137 2.3863242 -1.0826218 2.669105 0.8553462 3.4930995 -1.9862627 1.3500239 -0.6269529 -0.27250278 -3.620656 0.76752067 -0.31670767 0.92764425 -1.3271626 2.164898 1.7148957 1.251821 -0.051171347 1.7508838 1.2042358 0.44521135 0.40187016 0.22509639 0.21697369 -1.6768968 0.021870315 -2.5739124 2.7185764 3.117648 -3.0063894 1.8770022 1.981149 1.4977064 0.01576245 0.9094627 1.5510887 2.1375146 -2.4604175 -0.09894472 -1.3826294 -0.9955977 -1.4442796 0.67486274 0.16587669 2.4865236 -2.6494677 -2.2306578 -0.71077704 2.27743 1.8381205 -2.3650613 -1.1016867 1.9033781 1.5490782 0.08769584 -0.8124726 0.2289437 -0.433151 2.304875 -0.44900697 1.0254035 0.3352996 -1.2342345 -1.6157677 -0.32395598 1.4710228 0.14067006 -1.6550499 -2.070548 -0.9542293 -0.9574242 -1.4037429 0.56485003 -0.91094273 0.55123645 -0.91283214 -0.99286157 -2.3618577 -0.2553506 -0.046746567 -0.87964016 1.7086546 2.1201081 0.903774 2.169636 0.013670128 0.21223132 -2.7493818 -1.1259547 0.08561768 -0.9573339 3.09756 3.269688 -1.337522 -0.5731215 2.774755 0.7631184 -1.975546 1.4377301 2.8225076 -0.24468578 -0.8246599 0.43871307 5.8445454 -0.14415365 -0.68859935 0.049774796 -0.06400116 2.0643225 4.4454007 -4.032685 -2.080256 2.4560647 -1.2654083 1.0504624 1.1850493 -0.8966685 -3.0315716 0.7300288 0.1605252 1.6504545 3.9641452 2.2234018 2.4413586 -0.6508882 -3.3717122 0.2689606 -0.5660463 -1.7682707 -0.07205999 -3.1888876 5.3199844 1.6899946 -1.1993546 0.17642486 -0.192476 1.5618362 2.1904318 0.42919797 -0.30289316 0.039815187 5.454785 2.4460673 -2.5069733 -3.3110178 1.9125763 -2.1097791 -3.5220592 0.30150902 2.8203053 1.944512 -2.078682 -0.5078822 1.9779761 1.4258795 3.7852669 2.7330885 1.7540692 -1.8159077 -1.2154086 1.1451528 1.7380356 1.2053692 1.0615261 -1.6341362 -3.4684567 -0.4643595 0.4802508 1.5592608 -0.30546457 -0.5246431 1.944143 0.20860058 2.2534468 1.7077845 1.1195694 0.9298042 0.08905734 -0.25310373 2.3962297 -0.11058343 -2.6210494 -0.938521 2.7825277 -0.058891132 -1.247699 2.1146479 -2.1866362 2.7150054 -4.290355 0.30353236 -2.2500546 1.7996328 -2.5637608 1.739865 0.57204413 2.2747002 -2.3216658 -1.234684 0.4379852 0.8397484 1.8146061 -0.0730471 -1.3644217 -1.1575013 0.39050046 0.22659346 -0.41365874 0.4908562 0.6213012 -2.4444623 -0.6514975 -0.6050539 -2.0986545 -0.37622347 3.1950855 1.1771622 -1.811127 1.1678073 -1.1395658 0.34674633 2.9398131 -2.3767028 0.5212939 0.09193671 -0.047076166 -3.102227 0.11877166 -0.50353605 0.36156058 0.5088126 2.5191507 -0.101380125 1.7600173 -1.5924872 -1.5044245 0.6832046 2.0252664 2.212649 2.172635 0.27033767 -1.3437374 -1.0582082 -1.3255342 -1.3518095 -2.8174314 -0.3089941 1.324084 0.14605393 2.1889453 -1.4177151 0.99986833 0.44489282 1.7003217 -0.82321864 4.350986 -2.0914915 2.1535676 -1.9494395 -1.0134653 -3.3340836 0.19851641 -0.101082765 2.7357535 1.9015267	Aspartic acid is an alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent It has a role as a fundamental metabolite. It is an alpha-amino acid, a C4-dicarboxylic acid and a polar amino acid. It contains a carboxymethyl group. It is a conjugate acid of an aspartate(1-) and an aspartate.
90657477	2.8266475 5.6460037 -1.7542617 -2.977594 -5.825615 -3.4802794 -5.0875244 0.14001264 -2.5617676 6.564119 11.389655 -5.469715 3.7726831 8.498163 3.7767277 -3.7556925 9.065023 -0.49340045 -10.004119 2.3340194 0.32467633 -7.9850492 -3.6575294 -0.65508246 -5.756558 -0.3347484 2.104504 10.804626 -1.8483621 -6.849227 -1.7072179 -0.526049 -1.2805514 4.328785 7.8876185 4.8712773 0.8174786 2.2273943 -0.39598045 1.047888 0.41815734 0.8971205 4.8883 -5.4289894 -0.8407048 1.8912537 0.9422267 -2.9141345 -1.4871907 -0.5375806 6.441887 -2.2576044 1.4802508 2.2774465 0.19802973 4.8681026 -3.113836 1.781636 -0.632145 -1.3379012 5.2325764 -1.1550323 -3.3668725 6.3328824 -3.2853143 0.4691971 3.2195637 5.3870406 1.1579115 -4.7398634 2.0734 0.56145597 -7.482487 -0.6074478 0.78932035 -1.2602835 -3.345411 6.3111925 4.608524 5.4239893 -1.8677722 -1.4358685 -0.26774043 7.2207747 -0.021509402 -2.8564317 -2.0455093 -4.1745257 6.7981277 -3.756185 0.28866172 0.43342412 1.5601346 1.3135494 -2.8086398 3.8415906 1.2761301 1.4521703 -4.19754 -0.44408607 1.9773748 -7.6238174 -5.036292 -1.0365447 1.6221628 2.6912024 -1.364573 -4.9712653 0.62932074 3.6041737 -5.3049064 2.49826 -4.2588863 -5.029995 3.2144954 -1.9594166 -2.6764853 0.5172047 2.1523504 6.3689103 2.8184218 -0.07164274 2.6218085 -0.50268894 5.1633387 -8.65579 5.7448554 2.510063 -1.511657 5.1970205 0.9052191 -0.6884942 -6.1668224 -0.28683966 5.308103 1.7000979 1.1683424 0.112785384 8.164178 7.814096 -0.8033338 -0.0054789856 -1.7719504 2.6625655 2.0420318 -9.032504 -6.209352 2.6386492 -2.187788 -4.109126 -3.5186415 -1.718401 -7.9634132 2.234369 3.3104382 -2.221296 -0.4013329 3.2213268 4.1079617 -4.3266006 -2.1733828 5.3720975 -0.63361526 -2.767812 -0.119607836 1.5366203 3.7645242 4.7693624 -5.2004137 -2.7858112 0.20846316 7.195003 -0.30481488 1.1946653 -2.3046002 -1.6107453 2.706004 3.0434315 -0.910161 1.1228523 -0.6259254 0.08235733 -8.222457 -1.6267736 0.6293251 -0.41437474 -9.620689 4.130905 -1.1032047 -0.29934156 5.3602867 4.428116 3.4218383 -4.0328097 4.055838 1.7837281 7.77296 -3.2978244 2.268175 2.1056457 1.3299078 -0.010183286 0.9404357 3.5254147 -0.25274307 1.1966795 3.7765598 -2.808269 5.4086246 0.8054437 -0.50080377 4.05008 2.2130146 -4.3084097 4.4378424 -3.0108926 0.7738435 -1.5105629 0.48353907 2.043998 2.1106267 0.5548066 -3.269778 -0.2257805 -1.8963897 0.16575328 1.7190685 -0.06222573 1.5649967 1.5216306 0.827335 3.5749502 1.8277663 -4.951014 1.0992392 -0.9400699 -1.4895183 -4.065762 -2.9486804 -7.9769287 -2.8810358 0.92464864 -3.1366649 -0.03218262 -3.6449354 -0.6997312 -1.4085596 2.928077 -3.0980456 0.5884955 1.5666803 1.3284546 -0.87667227 0.73989564 -0.42969027 -0.39053872 3.9066563 1.3082286 1.6626047 -2.2713819 -2.640306 -2.8926704 -5.3510275 0.49832678 -4.126903 1.2241473 5.2281914 1.0759618 1.8820052 -2.5606399 0.036973983 -1.8039192 -0.9154823 6.5156198 -1.4074148 0.5736106 0.5528151 6.7566943 1.2038649 -3.0608304 -9.913402 2.7909658 -2.5455868 2.1756005 0.86281294 0.03825766 -3.8968062 2.4165459 4.718274 4.619545 2.2926998 0.9692278 4.860375 2.6570432 -2.8249855 -3.5460224 1.5383575 0.7704612 1.769106 3.22178	2-trans-(+)-abscisic aldehyde is an enal that is (+)-abscisic aldehyde in which the double bonds at position 2 and 4 have trans-configuration. It is an enal, an apo carotenoid sesquiterpenoid, a member of cyclohexenones and an enone.
129011078	0.8073542 22.125452 3.359508 -22.65667 -7.603653 -41.246704 -3.8923466 13.598169 11.924616 26.877657 17.951492 -21.023302 -0.42885065 19.64758 18.101635 -24.299585 19.186182 -10.508846 -69.59843 4.686708 -10.481143 -37.91443 -30.116364 -31.286495 -27.19769 1.913322 10.70478 50.66696 -11.518881 -26.118996 -1.4385912 -4.1400485 10.829345 20.447248 53.70938 11.46242 -8.370545 30.40621 3.5391402 0.12552842 -6.573045 -2.6213455 -4.2270894 -18.184204 -26.84639 10.488524 -0.15778291 15.787179 -5.9141583 43.502434 33.357372 -15.210216 38.78251 24.355288 40.725376 -9.618 -14.456387 7.0975523 -12.285379 -21.459076 20.440184 -28.706972 4.11444 36.48609 -18.86931 9.131411 14.852812 -3.2988718 20.896374 -14.320488 13.70999 19.266876 -45.667713 14.245788 -7.749176 -7.7143803 -45.778046 25.326862 8.601224 -8.190262 -29.843317 -12.5983515 -16.500927 13.671413 12.529236 -2.5407712 21.564806 0.90276647 30.74787 -12.126395 -4.8117385 9.168949 23.37744 7.3420353 -5.903605 -9.233941 31.403095 4.842537 12.327679 -8.920039 25.982195 -0.14768365 -41.160282 -11.803913 0.3097092 17.637894 -3.03626 -3.5728397 19.210293 21.949818 -23.515917 15.934828 -21.150248 -7.0855026 18.850143 -23.090902 -19.910465 14.609969 32.60693 42.514942 41.51372 9.038959 -2.2372694 5.674972 15.671811 -72.853355 49.986576 37.77296 -23.509714 37.161545 15.752461 0.688346 -43.42104 42.128242 58.760094 1.9036481 9.801986 3.0971441 71.08268 45.052982 -30.99215 -0.10506219 2.1916077 25.349167 53.489216 -70.47311 -17.987108 39.025608 -56.91421 9.401938 2.739931 7.2251887 -55.135933 20.460701 10.288198 6.1848927 45.843098 49.853313 72.818695 -22.58647 -65.63302 12.75159 -23.632545 -23.986898 18.925037 -8.428354 51.040092 37.60928 -38.080387 6.878909 25.356049 45.793114 10.40765 3.7997599 -21.25386 -8.663186 53.07658 42.249477 -15.821929 -18.71827 -17.906988 6.3078127 -35.166306 -2.8090892 23.09347 1.6002474 -5.188706 -11.995231 6.9818325 4.0314894 12.003343 43.983288 14.842445 1.3519245 1.8057413 16.24293 21.194069 2.7357593 6.5340734 15.766506 -4.413421 -2.195641 22.840065 37.543583 8.041765 -6.600992 1.8439589 -7.9783297 8.564566 18.23545 -13.448041 3.9970005 -12.643456 -29.676252 0.10085119 6.211828 3.704503 -1.6487639 32.517113 -14.773037 -6.281626 20.999647 -19.095589 27.099516 -38.852028 -2.4045398 -25.764946 10.689467 6.3607526 14.955632 2.9229832 11.957012 -6.600729 -13.7201805 5.768435 5.4074364 31.317127 -17.183233 -34.272316 -30.556505 -8.13786 7.641583 0.27354988 -16.016764 10.982856 13.784856 1.9574703 -11.423788 -12.164367 18.837679 13.783136 2.9559433 -7.7326207 11.639398 16.446857 7.7145324 13.186452 -41.39691 -19.437298 -1.453476 -15.452336 -37.150867 -5.274407 -2.9192724 8.253722 9.07056 21.423014 17.307495 28.408846 -11.499776 -11.159957 -3.3634582 15.28585 6.934481 28.48229 44.162426 -3.7232401 -12.58859 23.428003 11.644533 -21.70917 17.148146 -16.06032 -5.8622513 34.01157 -19.044838 -12.486307 -13.795421 45.641033 24.073362 30.296093 1.0082091 41.764824 3.1164808 8.403355 -38.849316 -0.8736199 7.1562896 21.337877 13.410738	Alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of both free diphosphate OH groups of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
132282070	7.3306403 23.14535 5.5115275 -8.865786 7.1258445 -30.66508 -4.2394133 16.313238 7.63223 15.6916685 17.076223 -15.916522 -2.8281198 11.538783 7.3793335 -7.753782 10.47859 -0.3801012 -44.00225 18.030659 -22.338154 -23.992588 -21.99477 -22.00141 -21.199282 10.14996 5.1070437 24.656132 -8.580782 -16.619595 1.079047 -1.1144323 3.9893017 19.899359 28.89965 9.921262 1.4023001 26.140953 -1.2962003 3.7121463 -16.181696 -1.0557754 -5.002805 -7.9082165 -21.689892 -0.44983888 6.4621267 1.7484212 -2.28112 17.264393 24.097483 -1.502143 16.493486 11.101703 23.180937 -7.001589 0.88113546 2.95101 -8.215764 -14.22713 4.3925858 -16.04205 11.121471 23.67862 -4.57611 -1.82717 6.2821665 3.2102542 7.183715 -1.4367131 1.0851083 8.564769 -26.147509 13.32031 -0.84245515 1.5622584 -24.291824 16.159834 6.688711 8.919111 -15.28966 -11.671138 -0.6880867 12.666874 4.4140925 -4.624878 14.247414 6.471929 23.254671 -14.643637 -4.130245 0.15840712 10.454393 3.3710196 -7.468277 -3.0651433 16.44308 -3.5414174 8.001419 4.070825 15.115977 9.665743 -16.627522 -2.8689198 0.66584617 2.2249246 0.9618097 -1.0047708 8.493717 27.048916 -22.18856 -1.2568214 -13.223784 -4.100612 19.475386 -6.8244696 -5.9207754 5.645723 18.521427 18.706621 23.80422 0.6668766 -29.318691 -1.891431 15.141354 -34.672344 35.822674 20.26527 -9.619014 25.368534 16.041197 -1.782059 -24.296984 25.660866 35.399498 0.71788764 11.816471 0.75052047 34.556797 21.92601 -5.6940556 -4.5287986 5.1842213 18.935946 35.76599 -29.577187 -12.353902 35.93538 -31.09211 4.559105 19.508038 1.9697073 -27.59555 5.5843163 -10.334712 8.959979 26.20451 26.9981 34.39871 -15.110057 -23.509716 2.4108984 -26.435701 -11.721811 12.298154 -10.637516 39.291943 19.066158 -20.446854 -0.2974069 10.656144 18.42534 13.003746 -6.6794996 -0.46318078 -6.713289 32.828594 14.018111 -7.1911793 -7.446526 -0.7815208 -1.8983622 -12.188904 -1.3213447 18.32226 2.4326267 -2.378473 -7.480842 4.5264077 0.8570144 18.616718 17.865509 3.9990323 -4.6316576 -3.4399955 11.606514 4.443867 -1.4655635 0.90024465 0.5111526 -9.431864 -9.885996 15.929875 20.861555 5.4353824 -0.32202342 1.5394585 -4.773744 11.040365 14.454845 3.7438736 3.6977298 -0.42271352 -2.1642208 0.3827175 14.471226 -7.047898 7.209107 15.060653 -4.446561 -5.183274 -6.3487573 -10.43359 12.2508335 -23.729769 -11.435136 -11.485184 2.2505596 1.7205687 1.3240554 0.5130905 13.721679 -7.162882 -6.110424 -2.6056802 1.9532675 25.0944 -4.200794 -9.576773 -8.357958 3.8969185 -1.8274975 -1.2045647 -6.0283146 15.307602 0.72488636 2.1657968 -11.158732 -5.3654685 0.7001436 17.784065 8.467838 3.5448895 3.6976542 -0.14472032 9.211962 8.054915 -28.218323 -9.659163 -3.159009 -6.3802176 -12.347521 -5.6563454 -4.2989974 8.47435 -5.481278 12.344115 1.057851 13.959542 -7.8857493 -2.6312895 4.501782 13.454901 -2.7810469 25.678516 14.169931 -5.1022005 -16.782305 3.7446337 2.0288968 -0.5373882 -7.573771 -8.337771 0.237769 16.198782 -11.900693 -2.1013274 -8.633453 15.289742 -1.6310682 15.642435 -6.486466 22.165913 -6.1155095 4.6779194 -23.463509 -0.6032796 7.0385647 9.4115925 10.348192	Oscr#19-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#19. It derives from an oscr#19. It is a conjugate acid of an oscr#19-CoA(4-).
161748	1.0143505 4.9168563 -3.9888635 -0.78255963 -2.026039 -4.9395924 -6.448104 -1.1144383 -1.6351128 1.3585792 9.181524 -8.487375 0.9120717 15.704291 5.173342 2.1461308 8.398013 1.720243 -8.9506855 7.573718 -4.9257083 -3.2230437 -1.8123568 -4.653542 -0.9964654 0.30504215 -2.2802162 12.945657 -1.010448 -1.4179397 1.9445856 -0.81921405 4.7135677 6.116732 4.771392 2.885881 -0.016683891 0.97984654 0.854329 -2.0058503 -3.130646 2.0310278 2.527366 -7.1691847 3.7199454 -5.7686563 8.49232 -7.5261364 0.8143877 4.9594264 5.45381 -2.0782642 2.5720184 4.178989 -1.732988 5.2470365 -5.3188934 -1.6189135 -4.60937 -1.6163175 -2.8803673 -2.6783977 -5.184055 3.3989153 0.67100346 -2.5546308 1.2618963 3.3461199 -1.0428524 4.0177765 2.7479763 0.6621963 1.6006855 -1.6899997 1.5063444 -5.3238487 -6.337976 13.33613 11.002453 9.0953865 -1.7395397 -6.1229305 -1.817929 3.6516194 3.2624474 -3.8067575 -2.2082644 -6.402644 16.846237 -6.454673 -0.600696 -6.23267 -2.7438579 0.42003113 0.76604265 5.738417 -0.22650251 -0.9512316 -4.1080327 -0.09805845 0.87894624 -12.298772 -9.031754 -3.16113 5.9521103 2.8129683 -3.7742474 -7.1144686 -0.23054509 3.1497152 -4.9315085 -2.3288305 -1.3445792 -0.107607216 8.533136 -4.365169 1.072298 -2.3502576 4.199461 6.8617926 3.5984387 1.692306 -4.902024 -1.6644709 10.814425 -8.781868 8.465792 4.845459 -4.7708583 5.8521237 4.0346212 2.6990132 -12.769163 2.1770008 11.875431 6.0510764 1.2435406 -0.20929396 4.147105 8.68427 -5.17202 -1.9757183 -2.4190328 6.6123543 4.922185 -5.450576 -5.3317485 2.3818038 -4.096292 2.167003 4.40554 -3.6351824 -13.788667 3.1003246 -3.0958245 0.4633525 6.9236264 0.42828113 0.6857569 -7.506011 -4.5429516 0.75049186 -6.645574 -3.7146935 4.507671 -5.902703 9.326449 6.232666 -2.095919 -4.1583505 -1.7808448 0.7539351 4.787172 -1.7096311 0.62459 -2.4407985 -0.35249817 3.3017 -4.0091424 4.021466 5.6657276 -0.09119991 -8.002838 -2.8339975 5.771439 -3.6879053 -5.3792806 4.0351243 -1.9361928 2.8693488 4.578633 0.14873663 5.484498 -2.2192538 -7.1547914 -0.32230318 4.734438 -4.345622 -0.73029274 -0.38479456 5.9578905 -6.3188133 5.175537 3.9156206 2.5718613 2.3140395 -0.99245197 -1.9251261 2.6302612 3.8435364 -2.2189775 4.77957 0.07754931 -0.40340382 6.284647 0.72647643 -0.17320102 0.9921011 -1.4785594 -0.8187405 6.5227427 -9.097432 -5.1173463 -1.2813997 -5.895905 -3.3912232 7.0500484 -3.8668768 0.67415243 -4.674726 2.9965405 5.5740395 4.043429 -2.2421322 -1.3335648 2.303516 -1.6331439 0.8059896 1.1085212 -4.026996 -2.916182 -8.963745 -6.849169 0.5201764 -1.8956395 -2.0279417 6.4234724 1.3390049 -1.8330234 0.067211136 0.35051426 6.287069 7.0789404 -0.10403857 -4.0059137 -0.0029072315 3.7214704 -6.498074 2.201117 -5.910821 -4.729567 -3.092368 -6.0007324 4.1796265 -10.319593 -3.4398298 -1.4148314 0.29229134 2.9975805 5.7869554 3.2557986 -2.4235137 -0.16189374 12.718724 9.780691 -4.9390855 4.124143 2.347839 -0.6839238 -5.032526 -13.332803 -8.756075 -8.704017 7.1119857 5.9941525 -8.651283 0.8785429 -1.3103747 6.9943376 1.8110117 0.14628989 0.38598168 8.298273 -1.7291962 1.1947283 -6.8590856 2.2169075 -2.737904 -0.19339982 6.850108	Myricanone is a cyclic ketone isolated from the bark of Morella species and has been shown to exhibit cytotoxic activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a diarylheptanoid, an aromatic ether, a member of methoxybenzenes, a member of phenols and a cyclic ketone.
78437958	0.98481697 2.0911567 2.8531115 -5.975115 -2.0873942 -6.5117207 -0.8340379 2.975431 -2.700851 1.7330049 4.66407 -4.8793645 0.3598316 -3.3139756 -2.8617306 -4.1111727 -3.2978153 -0.014610022 -2.6948984 1.1336149 -7.100015 -5.755888 -3.7847357 -5.616923 -1.2496085 3.0601718 3.351399 1.7768967 -1.9448594 -5.510382 -1.2703655 -6.7916822 -0.58070356 3.7790377 3.3124256 2.0537817 -0.82472056 3.630345 1.2531972 7.7327776 -2.7314231 -4.0679884 -0.15125716 -0.21944049 -4.8838377 1.613273 -0.25627232 1.8311119 -3.1872208 4.1231546 6.5580215 0.7575929 2.4466348 3.9136667 3.7025828 -0.6111225 3.2049341 -0.56614995 -2.054823 0.10635974 0.33755141 -2.222362 2.5704367 2.669725 -2.3603554 3.0499759 3.1428275 0.08061415 1.8124454 -0.35736707 0.7673005 3.3326888 -4.6294613 -1.2242275 -4.360645 -0.6459178 -3.2846305 -0.9851784 -0.92411804 3.369822 -4.465042 -4.310774 -1.8724527 2.5252647 3.180423 -2.9632792 0.4187671 4.6386037 0.9408556 2.4232874 0.007523671 2.1984684 -1.4320471 1.9645802 -2.7978175 2.1317775 1.3822696 -0.32538423 -2.8996456 0.00787808 1.7915189 0.9094542 -3.6052814 -3.1095674 -2.0843437 -1.6954803 -0.82035524 -1.7399018 -0.76824975 3.5159402 -3.2786562 -3.036425 -3.5995808 1.3885988 2.7258098 -0.67588663 2.0270648 1.533758 3.4738054 2.8739898 4.647917 -1.5016285 -3.4928472 -1.6212608 1.6821684 -4.3217916 6.158568 7.494719 0.48349726 0.5931864 6.6502013 -0.024552073 -4.4572577 3.740496 3.0530653 0.23266433 0.5352932 -1.4801325 8.563577 -1.3051587 -0.5698815 -1.1273965 1.4809504 6.0283346 5.894013 -5.6055126 0.89329386 3.2159338 -1.4908671 1.0933427 -0.22552401 1.3427836 -5.366372 -0.88922584 0.8301749 -0.71221155 5.332268 2.0818276 4.264298 -0.7247214 -7.2053127 1.9284254 -1.6347902 -5.4237976 1.8148726 -6.4951525 5.2724633 2.6646664 -5.6446896 2.7335417 -0.10499731 4.479255 0.13700756 0.22811191 0.20864579 -2.3368402 6.755148 5.1976247 -3.6917298 -9.174119 5.6425724 0.49370387 -3.8689208 2.7739606 2.5614934 -0.22988479 -3.5701168 1.7996331 2.2956324 4.736277 4.9792657 7.5941563 0.23771837 -1.904553 -4.323463 0.7427976 1.4861963 2.785355 1.0453477 -0.93251526 -4.834442 -1.0459267 1.9432181 4.375421 -1.2413024 -1.6793784 3.4893565 1.938125 2.5114806 3.8469641 -1.0487201 -1.0275419 0.1740768 -0.9244751 2.727534 1.2397745 -5.5456324 -2.3382597 1.9742539 0.96909106 0.6769091 3.1257198 -3.631996 2.089417 -7.612246 -0.12866959 -0.88581973 0.79187566 -4.947537 3.1615636 -0.8208232 2.40887 -4.7029433 -2.8231633 3.968438 0.15879196 4.5575156 -0.99747574 -0.25354865 1.7061188 3.5600197 0.7609431 -0.96369964 -1.8539209 2.3503652 -3.1358109 -0.7417492 1.6447611 -4.2469673 2.2471132 5.1912518 2.4430208 -0.54851836 3.0039594 -1.9135997 -0.4954791 5.022012 -3.9435744 2.0375834 -1.8122313 2.2688537 -3.398279 0.6344004 -0.5775031 1.6876303 1.9977486 1.7560303 1.4427435 6.762407 -2.113166 -1.5044472 0.4651483 4.0778155 4.4688544 5.0564346 -0.8016989 1.5344696 0.14537774 -2.4213107 -1.9800937 -3.3370178 0.42358837 -2.3960755 0.08782322 5.5389814 0.49768412 0.27969688 0.015703365 3.0815232 -0.38735133 9.819712 1.3910637 3.5143948 -3.4820795 -1.0392522 -4.7174373 -0.41586822 0.05449505 4.621417 1.9298865	Gamma-Glu-Abu(1-) is a peptide anion that is the conjugate base of gamma-Glu-Abu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Abu.
132472305	6.841669 16.099285 5.7460423 -12.668097 1.1833782 -13.227126 -7.423594 9.3312845 -9.832706 9.765653 17.351276 -13.086143 4.80663 -2.8803618 -0.81240857 -6.7100177 3.3279676 11.871496 -22.534653 3.2681584 -8.822784 -6.3403916 -0.3526063 -21.82805 -9.208088 10.900095 1.3484395 19.718662 -11.634575 -12.309852 1.5217628 -9.813772 -6.0022044 10.793521 20.116396 12.523924 -5.9508367 24.63552 -3.0566409 10.160323 -3.4842443 -14.441521 -4.1975775 -8.073231 -19.348324 2.2575216 -1.8089324 6.593294 -3.2934732 11.660221 17.292118 8.455399 12.674572 10.761367 10.269618 -13.920595 1.2443984 -0.50831187 -2.3588698 -9.014776 -1.7996738 -20.89072 3.4025564 26.17868 7.937681 2.0743964 2.943628 -3.6219187 11.035341 -6.2871866 2.106299 -0.23779628 -11.999323 10.070832 -4.456322 3.943792 -7.490947 15.499498 5.6480913 5.6682343 -11.905326 -2.0078423 2.078965 14.586848 3.7852726 -1.3541856 7.300715 7.153393 25.395233 -14.513314 4.067247 8.172787 13.219978 -3.3868601 -2.208771 -0.75211143 5.668731 -1.4059192 10.444817 10.78008 12.493239 7.756051 -11.571037 -3.373794 -17.035156 7.296877 2.0082097 1.2480006 7.1466336 18.055885 -9.521078 4.617876 -19.031197 -4.948911 3.1612246 1.8818941 -10.380075 9.018151 13.29204 16.19788 24.338043 5.10913 -9.903235 -0.8705932 12.47542 -32.47343 18.663975 25.422665 -1.8223872 17.830446 21.307617 -11.579025 -10.653091 10.45554 18.710585 -5.823533 7.905356 5.043106 27.38115 5.1387973 -11.260502 0.18978441 0.45779538 9.527108 23.593956 -31.344887 -7.41703 23.826239 -18.012293 2.2763717 5.673306 0.3908409 -18.336817 4.6084404 -7.935354 7.677713 10.946207 22.663292 31.185846 -5.3598647 -22.521996 5.8313146 -11.245043 -13.060784 16.093843 0.24307573 14.874692 17.617277 -11.933791 13.927512 8.784458 17.932379 -0.47789806 2.185163 -5.2080717 -0.37070036 28.975588 10.392162 -18.211514 -19.65458 0.79949605 3.1269536 -10.496168 2.4631345 14.236474 7.7804155 -2.9935882 0.32924762 10.220923 14.086189 4.5631776 26.23187 -1.3245515 -2.4685783 1.4328701 5.725284 7.9154406 10.88736 7.2662807 3.8494513 -11.566763 -0.83038163 8.170417 7.149184 6.8854537 -10.693534 1.2450253 -2.7468503 2.664939 3.1273572 -7.318642 -0.28050843 9.812098 -16.74432 0.38540518 -1.6057425 -7.9695 -5.154365 20.618586 -7.2465773 -8.125019 13.604302 -10.724542 11.1322155 -35.073105 4.458457 -12.959401 1.62769 -10.8870735 11.745868 6.1072793 6.7439446 -7.999911 -11.25017 3.7905164 0.09508122 24.176317 -2.53603 -13.541438 -4.6030636 -1.7195588 -3.5163321 6.517135 -7.0155287 7.9778695 6.6135464 -0.2730573 -3.5717826 -6.499654 18.296242 13.931633 0.33096027 -1.5771668 1.801116 5.4017205 -7.0162005 13.908022 -15.419139 -13.421682 -6.734911 5.502238 -11.446788 -1.797544 -9.172676 11.8088045 -0.4133395 5.2439117 -9.543179 15.622344 -8.4755945 -8.564718 -4.399635 2.1605816 1.561691 5.5008817 26.93855 -6.835174 -10.307062 14.801438 -6.659022 -8.510597 1.4687005 -8.418086 -1.7706455 17.752077 8.217899 3.9258516 -7.069829 13.370665 10.23952 14.8384495 2.2408857 13.865735 -4.066179 9.352762 -11.872175 5.3358274 0.9728993 6.6217146 9.910158	1-linoleoyl-2-[(3E)-hexadecenoyl]-sn-glycero-3-phosphoglycerol is a phosphatidylglycerol (18:2/16:1) in which the 1- and 2-acyl groups are specified as linoleoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol (18:2/16:1) and a L-alpha-phosphatidylglycerol.
14647435	-7.236264 18.952091 8.3744545 -6.838604 -7.676129 -44.441063 3.7140229 -2.5582738 20.599897 10.255999 5.2987123 -11.632505 -18.222736 8.428642 7.442398 -0.71501034 13.3671665 -17.51398 -50.564064 27.36318 -14.522747 -40.75487 -26.451433 -13.488464 -15.559543 6.637315 11.68781 17.453594 2.7336283 -17.40007 8.355624 -12.753811 3.0340981 22.482828 33.77569 6.2934065 -12.9225645 23.45225 1.5389695 2.7621317 -24.235966 13.262118 2.8976831 -0.36395738 -9.52175 -0.18799365 -2.2287288 18.04179 -10.537336 43.146587 20.808361 -5.716106 21.166128 8.636257 28.454824 4.2763815 -3.530414 29.603815 -7.02531 -7.4252152 15.756242 -18.634682 7.147698 21.580925 -17.404118 -1.8325808 17.963606 7.982833 0.24039917 -14.78545 1.8177896 11.656449 -28.032185 4.9306183 -0.697852 -11.782568 -34.071293 23.328934 3.2336962 8.878843 -25.080088 -19.060019 -11.497832 9.551965 16.307306 -11.802274 18.549112 7.714589 23.676231 -2.73584 -0.8345572 -2.1319134 -1.3994133 13.185374 -5.053159 2.5159962 19.224213 3.8353212 -7.2651095 -9.98778 24.300077 -4.1373434 -32.034782 -8.156406 18.034992 4.547219 -11.538034 6.272981 1.6620853 17.115238 -17.28632 6.9541707 2.8325045 -3.2885711 33.62674 -21.263899 -11.235224 15.951528 22.97171 18.14197 14.771018 8.928372 -25.6465 -8.690889 19.736328 -37.835415 33.704544 26.443853 -25.888977 18.711689 0.6955688 16.815908 -38.065823 36.871265 48.412346 3.4641814 6.340368 -6.2480245 47.00248 28.374962 -16.355576 -2.8101141 5.8657804 14.590429 47.063908 -28.159946 -17.096989 36.21102 -22.96575 2.7854316 9.88741 13.113033 -27.386087 10.657906 8.542066 10.319049 43.339344 25.185165 43.305153 -11.620716 -41.215717 -2.9658911 -22.326887 -2.843588 8.326073 -8.099428 59.978855 15.594396 -28.51957 2.1505053 15.857795 23.958918 21.448753 -6.1786857 -10.114755 1.6122532 41.701015 37.481472 -11.811132 -7.803875 -20.139282 -0.5525256 -25.544222 8.884086 5.443985 -2.0365484 2.6100688 -11.25526 12.809466 1.0671422 19.946924 14.861516 9.69272 8.072074 4.29107 17.03089 13.581346 5.0600815 7.985094 3.0872147 -0.08960202 1.4596516 13.598419 28.811916 12.752722 -3.3432844 2.763562 -2.4117036 2.2028663 16.293264 10.692357 -4.623273 -14.709696 -5.102123 -4.590513 17.626476 -10.027567 -3.2385702 15.63126 -8.751829 -0.8533075 3.6549594 -6.920001 26.070278 -19.039078 -17.273426 -19.518707 16.12924 1.9754914 16.838236 2.3920155 7.621959 1.58585 0.3179227 1.2775147 -0.4333775 18.780403 1.131274 -34.301434 -20.293861 -2.3469641 0.41314912 -2.7516718 -6.265463 19.862236 0.16363172 -0.13092075 -12.284253 -10.608839 -2.4389226 14.168079 8.469771 -12.856862 14.380709 10.606329 13.485718 4.671114 -27.616476 -10.882102 8.2870245 -14.1193905 -17.278395 5.8896847 -1.3988221 4.1731186 -7.6934114 16.619707 11.822919 25.913515 -11.347943 4.475119 3.600646 -2.5204387 5.0189676 34.440353 31.077618 -6.6755857 -14.230199 12.283039 13.641752 -3.8646636 0.3478053 7.109339 3.1349435 23.284487 -19.066866 -14.549276 -3.4595942 26.461823 5.170967 19.523796 -21.927465 44.117798 -9.280756 3.717434 -42.231506 -7.942528 -9.900697 22.256903 13.356206	Beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-Dgalactosyl residue and an N-acetyl-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2 with undefined anomeric stereochemistry at the reducing-end galactose residue. It has a role as an epitope. It is an amino oligosaccharide and an amino pentasaccharide.
5281081	1.6358552 4.109686 -0.43563145 -2.8650944 0.693526 -5.339246 -5.8394403 2.133053 -3.7593527 5.16287 9.904709 -7.083701 4.178746 2.4784935 3.0106428 -3.0826783 3.2519133 0.2528538 -10.715123 4.572594 -2.7514706 -5.207082 -0.44776204 -6.916544 -2.4700823 0.6603006 0.48533508 6.682789 -2.743634 -7.0317855 -0.8160775 -2.5484035 -0.4345759 5.789708 4.1721015 3.2759323 -0.5081756 7.1789684 3.6438487 0.71998495 -2.062201 -2.1369784 -2.7588854 -4.8045115 -0.09678086 1.3474452 5.358483 -3.933866 -1.6456426 2.7860315 8.527277 -0.53579736 2.6971092 6.320299 0.0062062517 -0.24732822 -1.3387985 -2.0641456 -3.137261 -1.8848344 -1.3848027 -3.0344622 0.6399022 4.487587 0.804882 2.7863314 3.368162 -0.009961918 -0.40702415 3.6199212 2.755226 -2.5443928 -4.1524324 1.5508666 -5.7464333 -3.430747 -3.5497165 3.8190973 9.398945 4.1998487 -0.083312035 -3.7923124 -3.0164142 4.5735865 1.6428194 -3.4124265 -0.46676758 0.47439182 7.287829 0.86930364 -0.7123025 -1.5616816 -1.18727 1.4218247 -0.28726456 1.404707 4.348204 -2.7366817 -1.215696 2.25731 2.7176466 -2.6672502 -4.0645385 -0.602072 -3.207361 1.9301126 1.715019 -3.3077035 1.324019 2.1620219 -5.958625 -0.4189389 -5.0080056 -2.1442697 2.5060809 -0.7247409 -2.4326563 3.225781 1.1091436 6.585535 6.689766 -3.135915 -2.450353 -4.9839015 7.3916855 -6.5628467 7.6217904 5.0218606 -1.4506694 4.3108397 3.014725 -5.1104307 -8.599189 4.076065 5.5421457 3.9925082 0.2659161 -5.917427 7.2831273 4.08798 -1.7278031 0.22428577 -0.35398006 2.2932882 7.3371267 -7.404519 -2.5730073 4.946932 -4.5942974 0.6422718 2.9262626 -3.141296 -8.108501 1.538633 0.051778078 0.6755047 3.738668 2.3109536 1.3015615 -1.93791 -5.037043 0.9553956 -3.1575468 -0.7083916 6.4516344 -3.199012 9.014805 7.844246 -5.099632 -3.7623618 1.1679978 4.649088 6.107287 -2.2182856 2.981916 -2.2951798 9.740826 2.890754 -7.111877 -0.4054674 2.9336367 -0.026041046 -6.601434 -2.7834115 2.5805516 -0.09777198 -7.9079313 4.5036635 -0.19103682 1.0347795 5.819768 3.4753873 -1.0664117 -0.10612355 -4.8689995 -0.9898535 4.3315825 -0.48923063 1.4921541 -0.20341064 -0.43279946 -5.6885004 2.8276207 2.6299522 -1.5138004 -3.4105082 1.297696 -0.8372651 3.3240666 3.3658001 -4.3734546 7.5386796 3.7172732 -0.21144451 5.7316737 -0.34346232 -2.5721498 2.4555988 1.3857398 -1.272419 1.1878805 -2.1267776 -5.392927 -0.52015424 -5.6589956 1.2691282 6.6348386 -3.705566 1.8670311 -3.37093 2.7741625 8.417899 -0.47704846 -1.9329517 -0.20263416 3.1670384 -3.73966 -0.10203041 0.19523105 -1.1546648 3.1814888 -3.1024463 -0.8240668 0.28755257 0.010121524 -1.6990594 4.5821424 -0.14103386 -5.0543675 4.3580613 1.2066181 5.046534 6.5836515 0.43856966 -3.9472733 -2.9489546 4.2756176 -5.9178276 1.879075 -6.5542765 2.1479144 -4.3639874 -3.7683818 -1.4063101 -2.258021 1.0642551 3.4832542 2.4736848 4.948817 2.8388393 2.605499 -2.191599 5.1002336 10.383283 8.562379 -3.5824437 3.4525084 5.625598 3.6980288 -1.8839339 -9.08544 -4.1830416 -6.1513953 3.3281395 5.9647555 -0.753738 4.138045 -2.4848278 2.3018036 2.0438151 5.904209 3.6007543 4.6886315 -2.5182843 4.542979 -5.4402337 2.015503 1.8889481 4.8937106 3.2100518	Entacapone is a monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent. It is a monocarboxylic acid amide, a nitrile, a member of catechols and a member of 2-nitrophenols.
439403	-2.3273683 2.689233 -2.8714602 -0.80347365 -0.9398248 -5.700797 -2.287919 3.0141644 1.1926448 -0.17957756 3.170649 -5.465015 1.0075836 7.657555 3.6363692 -0.37394172 4.033169 0.8576583 -8.678743 4.090393 -3.3411238 -4.368206 0.79018134 -4.977005 1.1575444 -1.5571364 0.13923597 5.09903 -2.7236118 -2.0694685 -1.283348 -1.5985959 4.261746 4.2261496 1.4073255 4.7125077 0.8664142 1.6341413 1.4360001 0.5682277 -0.16255814 1.8809288 -1.0512383 -4.8690333 0.06909867 0.00062910095 5.327964 -1.5853349 0.7481995 3.7953362 4.5528836 -0.3492589 1.3170029 4.228173 -1.1296912 -0.28368416 -4.1222258 -3.7621303 -2.71332 -0.92863566 -1.9845278 -1.1173942 -0.7489026 1.1960685 -2.9000652 0.904879 0.426145 3.634411 -1.213517 2.8937328 3.1107697 0.01776725 -1.6444906 -0.93308336 -2.2006865 -3.2621684 -4.567441 5.2562428 5.739056 6.0057726 0.21416949 -4.859568 0.22742207 0.9271009 -0.17789203 -1.2420008 -0.7727214 -0.15470481 4.341869 -2.3972876 -1.3608854 -3.4783492 -0.03882855 1.193609 1.0230788 1.5297183 0.74486345 -0.9502749 -4.6407723 -0.34761995 -0.7856538 -4.2015405 -6.237469 -1.9602301 3.8934274 -0.6636063 0.20527625 -1.8059635 0.11014089 -0.77000743 -2.0965703 -2.2588973 -2.479417 -1.149821 5.266666 -2.966922 2.2099082 -0.56065667 2.1865468 5.6873507 2.1489236 -0.2297138 -5.653488 -2.9646893 5.1497564 -2.8029633 4.7658234 3.788526 -2.1572134 1.836211 3.2269464 1.621021 -7.0347714 0.7908885 8.115575 3.2695124 -1.0220201 -2.8702896 4.4976945 6.724146 -1.9223993 -2.886476 -1.0692419 4.8729997 7.252775 -3.711625 -1.5337204 1.4904629 -4.031183 0.60932463 5.290537 -1.3214865 -11.567531 1.0002021 -1.481003 0.7854336 6.0731387 0.52762836 -0.2145078 -5.544048 -2.473473 0.8331695 -2.490681 -2.1823852 5.195583 -5.1418343 8.223764 3.1264417 -3.0207934 -3.421674 -1.1057103 0.51416695 5.1737375 -2.1568208 1.5954577 -0.32775852 3.6586182 1.5029056 -1.8155806 2.4172661 4.325848 -3.5204432 -5.5788317 -1.2303894 3.1511054 -3.2277184 -4.6260133 2.1801496 -0.10304561 0.22714129 5.7184334 0.078611374 1.0459119 -0.42949656 -5.2880573 0.4621665 3.7102194 -2.2424717 -1.9016627 -2.2634892 -0.16001725 -6.1791096 1.7427189 2.8359373 -1.1332668 1.3209475 1.8667158 -2.0703616 4.9754214 2.0995655 -0.62875485 5.208826 0.64026445 0.830707 5.169985 0.3799358 -1.8386937 2.235581 0.01632446 -2.205448 0.53774655 -4.955225 -4.6330657 -0.6910702 -5.2362776 -1.2274742 3.7873566 -1.463881 0.9218541 -4.109568 2.1401923 5.718161 0.29309857 -1.0359547 -2.8198152 -0.38475323 -0.52431643 0.073730975 0.39946613 -1.528444 1.1740228 -5.0301003 -3.8084905 0.0883432 1.252594 -2.7478871 2.967628 0.7475346 -1.7644589 1.6754758 3.6634011 3.3540194 1.5826895 0.6815713 -3.2448905 -0.47110498 2.8136752 -5.422067 2.1791449 -3.5797164 -0.19108947 -4.265061 -4.814626 2.7966228 -6.2628336 0.44910413 0.3430907 0.836163 1.2408653 2.0243912 3.4820704 -0.49678212 0.4432474 8.028846 5.4654894 -1.5975478 3.068587 3.1136498 0.31416678 -1.8003178 -5.879195 -4.062194 -2.6826634 3.3245707 3.596075 -3.9421875 1.7933359 0.22906978 4.283665 0.20595202 1.4732479 -0.55365074 5.23144 -2.0731406 0.75990665 -2.6540616 1.7459503 -1.6994139 2.7491257 2.3706214	7,8-dihydroxykynurenic acid is a hydroxyquinoline that is kynurenic acid in which the hydrogens at positions 7 and 8 are replaced by hydroxy groups. It is a quinolinemonocarboxylic acid and a hydroxyquinoline. It derives from a kynurenic acid. It is a conjugate acid of a 7,8-dihydroxykynurenate.
70678583	8.28001 14.442374 -2.960488 -13.329404 -11.147172 -13.277939 -11.517615 10.831354 -4.4829316 14.522222 10.32391 -19.640482 1.9252204 11.240728 0.69053686 -17.991894 10.372517 0.036677152 -17.179062 3.856191 -14.244579 -20.181541 -15.7057085 -16.475773 -8.328114 16.632332 4.835133 20.158024 -5.9107676 -21.466944 -14.560559 -12.301414 4.668119 17.400957 8.845974 6.1274343 -1.6739825 18.452944 0.697561 18.868435 -11.3262825 -8.586146 10.549314 -11.449138 -13.8266 2.908192 2.6973267 -7.476816 -9.409315 3.5304601 15.912053 -5.3737283 14.419707 18.83844 11.0709095 10.018469 7.122491 -9.67267 -7.6454453 -0.7313717 12.643071 -10.616818 -8.940723 10.550048 -2.915368 -4.014082 7.764595 9.7761 6.1625986 -5.2701426 7.264962 7.1309404 -21.713854 -8.605606 -6.834802 -7.13581 -5.6634407 6.324326 8.532518 12.861071 0.5466599 -20.020773 -2.1059077 8.311948 5.046851 0.4595169 0.110024616 12.187271 3.8286865 -7.5721397 -8.655023 8.644239 3.8371885 -3.8035538 -8.592308 10.8115 6.286053 -1.8622553 -6.965662 -3.2352252 7.4578123 -19.866226 -18.087559 -10.362167 -5.466743 2.4354124 4.8001213 -14.423552 1.0399345 14.852162 -7.73308 4.8819227 -17.878443 -5.9496293 10.423855 -1.8871071 10.597609 -10.754541 7.701759 16.037115 18.508486 -9.347245 -12.796329 -7.0782824 3.6482873 -19.406532 17.669737 10.156288 -0.6134519 11.828722 15.647055 -10.610501 -13.622383 -0.21994802 22.204576 9.640754 7.474962 3.192041 33.39718 11.452208 -9.16317 -1.6758038 -2.3475885 16.761652 12.200922 -20.790203 -6.210721 10.18542 -9.312807 6.8085456 3.3763232 -0.41298077 -31.300406 -6.870468 -6.3797154 -1.150915 21.84391 15.130525 14.678535 -10.622974 -18.734135 11.78148 -5.99179 -15.656922 3.8019857 -17.351183 13.611516 9.477721 -11.075629 6.9475856 -2.5282893 1.7532413 8.336268 3.0957727 4.143093 -8.153505 10.680591 12.453676 0.96845245 -4.039001 15.565513 -1.3545972 -15.212813 -6.231867 11.936557 -6.4603596 -21.773508 17.904789 6.26001 12.13111 27.215143 21.097282 -0.45472473 -2.730074 -12.992289 4.8472953 11.978574 3.3562949 5.2157946 -8.487459 -15.667738 -8.759424 7.7004523 18.771137 -9.976641 -3.6612465 8.446795 -1.3767962 9.587642 11.856842 -4.0539823 15.755869 8.640163 -9.108491 19.905996 -5.7598343 -13.782928 -8.338565 5.8092623 7.3116493 10.092847 -11.017192 -14.056289 11.52609 -26.567837 -8.003059 13.197634 -5.253237 -4.4606752 -9.646072 2.3066688 9.113352 -4.751574 -21.565771 11.518908 6.751956 21.910477 -6.978415 4.953511 -3.69055 10.621506 -0.82773125 -16.59652 0.9881554 -0.72464186 -16.41477 7.444413 12.385902 -4.0528917 -3.4832058 22.973146 8.045158 -9.04062 6.9169035 -1.8454129 6.6018615 21.824049 -8.547441 -0.6612278 -21.320503 5.271379 -18.303782 -4.7776666 7.8322663 -7.585827 9.431583 1.1177571 -4.192559 8.984866 -6.002971 -10.973728 13.134952 22.011238 24.2694 12.505796 -2.8898816 7.2727737 5.378952 -11.854906 -12.683936 -14.440343 -4.661482 -5.3956594 -8.201581 13.388051 -7.021096 -1.1473243 -0.4463325 13.777798 -9.092379 24.254366 4.78159 18.455078 -1.3310738 -1.5160328 -17.196499 9.156912 3.9032426 15.741698 13.464255	Cobalt-precorrin-2(8-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-2; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-2.
643327	-1.2486604 3.6197639 -0.74020064 -2.1361234 -0.3430425 -5.15232 -2.6135955 1.981572 -2.9809434 1.516887 2.4075398 -3.0999632 0.65570885 1.8435508 1.1891967 -1.1880195 0.55344045 0.23538488 -5.313174 2.7812395 -3.7245338 -2.0737815 -0.7363454 -3.9944313 -0.51346576 -0.048570722 0.37922972 2.6904004 -1.4828541 -2.7695694 -1.2807784 -1.8525045 0.9619266 1.0977721 -0.111741535 2.942263 1.4712887 1.4578096 -0.19657703 2.5131888 -2.5212636 0.8233996 1.4124511 -1.5608522 -3.2323544 -1.0532995 2.5367286 -0.48297623 -1.661406 2.4336798 3.688448 1.5353348 0.817855 2.0329752 -0.02823636 -0.42049012 -0.49642894 -1.2409447 -1.9347658 -0.19296704 -0.7350591 -1.3225112 1.0941215 2.247574 -1.0829692 2.279762 0.24120428 -0.55348474 -0.35894635 1.2727971 0.30235523 3.0735586 -1.9635761 0.753828 -1.2084023 -0.6861578 -1.5271578 2.0037682 1.0905211 3.256786 -0.31261805 -1.7610508 1.0548295 0.5116298 -0.5526104 -1.9653397 1.3646066 -0.13414566 3.7981963 -0.08953184 0.24166684 -3.1848688 -0.32603276 1.0573632 0.3594681 1.0385733 -0.7280052 -0.089905374 -4.7419505 -0.3114095 -0.032930184 -0.32161963 -2.8008864 -3.1343336 1.3813713 -0.019206628 -0.96233386 -0.5851366 0.69570774 0.5337384 -0.9535253 -3.5908484 -2.9730425 -0.8892555 1.7444094 -1.9845036 2.1250305 1.9247634 0.83061945 2.8186574 0.28660074 0.45325398 -3.2866523 -0.60539526 3.5569594 -3.137772 2.1755035 4.5889807 0.25990683 -0.68954074 4.1454477 1.2610761 -4.098875 1.5194844 3.6289878 1.1612775 -2.0160604 -2.7439256 3.0001998 0.67223835 -1.4433103 0.46901202 0.18866462 3.2656083 6.7877965 -5.353647 -0.48167777 0.6594449 -2.7080772 1.6495286 4.345627 -3.3354783 -6.3507743 1.1453941 -0.30540603 0.63177866 3.053742 1.0089202 1.9579662 -3.004462 -2.3664105 0.20743294 -1.4468948 -2.4784083 2.019647 -1.4623897 6.9937205 1.335367 -1.6341411 -0.9992934 -0.739827 1.2015252 3.0790625 -0.25198025 0.8719826 -2.262775 5.3522663 1.5497587 -5.1385803 -3.544204 4.5439954 -0.97562665 -4.5784836 0.7370051 3.3213336 1.6140153 -3.8096259 1.1527871 -0.028547943 1.005966 4.4820833 0.86721873 0.4303588 -3.0013742 -2.1216702 -0.24369128 1.7080601 1.3791867 -0.21109307 -1.238434 -1.1180717 -3.5594225 0.75511944 1.3526199 0.4075576 -0.31769496 1.0599974 -0.5880186 3.6108108 2.2279382 1.0358099 2.7711916 0.70977974 0.7540498 2.5931506 0.63162374 -4.0508533 0.36988375 1.6478233 -2.1634693 0.19753692 -2.2406368 -2.8482804 0.31761676 -5.2013907 0.61338454 1.6000447 0.7786376 -1.2878834 0.17789021 1.0721849 4.620564 0.24506822 -0.908927 -0.39126757 -0.59377915 -0.7815872 -0.13963239 -0.6457783 -0.6280712 -0.50203407 -1.3793157 -0.8566976 0.23639688 0.85422534 -2.2482655 0.2704258 -1.0311166 -3.3284059 1.5096118 1.8746778 3.6668375 0.46362346 0.51425207 -2.4464147 -0.38340038 2.9009025 -2.5004907 0.1070726 -1.7356942 -0.48862344 -2.1894522 -2.4394898 0.5012965 -2.6928992 -0.57512856 0.44521546 0.14230832 1.5673829 0.49078858 0.91500896 -0.5621598 0.25203624 3.9030728 5.783272 -0.95947444 0.419875 1.6294013 -0.8534944 -0.6048941 -3.595702 -2.9892287 -2.0673165 3.6443636 3.6351588 -1.1010333 2.3270226 -0.12700164 3.1089044 0.1365987 2.9356425 -0.23678607 3.489195 -2.4263568 -0.024036989 -2.6643302 0.42333424 -0.24844009 1.4870962 2.1697743	(R)-3-phenyllactic acid is a 3-phenyllactic acid that has (R)-configuration at the 2 position. It is a 3-phenyllactic acid and a (2R)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (R)-3-phenyllactate. It is an enantiomer of a (S)-3-phenyllactic acid.
92136174	-31.613232 70.85083 41.795803 -9.318258 7.8279414 -202.54236 25.34969 -2.0738075 122.05892 47.417953 -0.29231438 -48.681503 -96.66963 57.688545 54.75518 -35.362118 53.917747 -93.14043 -240.57889 118.05414 -60.05526 -153.58456 -118.485725 -52.923737 -90.13155 20.152727 31.385141 65.78796 14.119797 -63.154182 26.45047 -22.762642 30.21405 90.8897 170.98991 1.468874 -54.3665 109.391335 27.041534 1.5648873 -109.343735 46.044727 -20.471395 11.061727 -32.033665 -1.3991178 -11.402319 77.25501 -12.281015 217.76851 76.88834 -34.335384 106.36661 23.242731 160.65477 -2.0654688 -39.292717 103.16651 -41.373867 -26.594364 47.00545 -74.58756 11.917055 56.67245 -66.606575 1.6721277 50.20545 38.030525 -3.4686282 -74.60329 6.490854 47.786655 -112.26685 44.684563 -4.125807 -69.441284 -182.39417 114.253426 -7.0986395 26.292501 -102.9756 -74.12057 -58.748516 31.605206 62.840954 -27.015732 91.94103 30.849743 87.099464 -34.301746 -14.16017 2.2923822 -3.7354918 42.365067 -23.207514 -53.44172 90.12306 27.769299 0.3292874 -37.71528 103.41873 -7.655826 -143.70546 -7.200067 87.80214 41.72009 -17.105951 8.014857 17.861906 59.383324 -77.241714 65.530624 35.385902 -18.31002 151.22403 -97.77778 -45.53716 57.066128 105.66756 86.32607 96.5425 38.341457 -117.263054 -36.66408 76.035255 -204.91925 173.33801 84.39217 -124.71097 85.19812 2.6213925 45.40249 -134.37924 180.25749 216.63976 46.784966 49.850605 -37.079094 166.89378 142.8631 -87.34381 -4.762899 36.714878 50.94108 231.01166 -88.39323 -76.787025 173.51772 -131.59084 22.603863 87.39539 45.956 -99.23297 43.212402 2.815895 58.11354 190.69014 109.724075 209.6681 -42.33256 -196.25179 5.636663 -96.51891 -5.563953 64.244156 -29.1962 287.29233 82.403366 -120.95912 0.96727866 81.943474 114.90124 88.60103 -24.747297 -35.164814 0.42648077 143.05835 137.87665 -35.282112 -28.48809 -108.80326 26.45956 -99.44686 5.6507955 12.155295 -35.459637 26.938196 -82.37228 40.017643 -7.3383265 68.73648 54.26604 26.71217 70.477715 8.012187 74.85729 19.442913 9.107469 23.467718 28.123169 5.7985497 -19.679533 56.69516 143.72209 54.789806 -12.104296 -21.714584 7.654286 -7.8918962 84.098755 18.342402 -31.650068 -77.01934 -43.49124 -52.47513 89.318665 -26.242487 -1.5741309 51.7162 -58.309555 -23.6365 -1.223826 -11.191574 99.28843 -45.662476 -95.95887 -101.03174 39.279606 43.430794 59.98374 -4.16448 27.414415 24.725754 9.37684 -20.179422 19.087263 110.287254 -11.287744 -148.34851 -64.622154 -26.362698 -7.7029366 2.1451914 -33.67454 84.4702 24.114141 18.103874 -74.94866 -30.107601 -18.352087 36.419674 34.338284 -63.905224 55.36653 62.38409 83.863716 1.4805785 -152.36032 -64.59984 36.51903 -69.27217 -72.87393 27.046137 -18.991081 23.573362 -45.60076 70.43212 65.80009 109.97589 -28.935598 12.460207 5.684931 17.710888 12.989779 159.71347 142.31581 -20.58314 -71.43011 79.23186 69.94016 1.4466712 -26.361698 26.149881 6.0442743 104.52432 -94.96566 -58.820763 -36.968037 126.708855 32.019936 61.24451 -63.565342 179.41187 -17.465858 49.909073 -158.77475 -30.495495 -37.654186 89.91212 40.656364	Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is a branched amino oligosaccharide that is a pentacosasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear undecasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
139600843	-11.373949 26.817734 14.027931 -6.044541 -2.9299555 -72.543686 7.9115586 -2.4848762 41.07001 16.896368 2.5424716 -16.830637 -34.919216 21.398933 17.650053 -8.359647 20.717674 -31.974545 -85.96512 42.34567 -23.94551 -59.769634 -42.327652 -18.665657 -30.855171 9.3765 12.243511 25.498259 5.3888974 -25.016968 10.457381 -12.494384 7.715758 33.6563 61.285988 1.9682124 -19.746838 39.066067 5.4425225 1.8750187 -39.65686 17.110851 -4.143632 1.6106335 -12.049224 -1.5114968 -4.4502606 26.97561 -7.180893 75.75841 29.941494 -11.878474 37.957146 8.519665 55.48126 2.7489111 -12.255619 40.26186 -14.72113 -8.463818 19.338224 -27.301949 5.6789794 24.86291 -24.54522 -0.64858663 21.14767 14.387522 -0.5636103 -26.81146 1.9234363 16.906933 -43.849583 13.776488 -1.8642682 -23.633438 -63.448883 39.567886 0.4445543 11.905684 -39.709698 -27.592924 -19.732954 12.570784 23.514668 -12.766481 31.407803 10.582804 31.881716 -9.9492235 -5.2273626 -0.31551898 -2.6297889 15.931828 -9.269726 -11.448547 31.286327 9.239037 -1.6236172 -15.105997 38.3713 -5.9766808 -50.718086 -5.0631747 32.683426 12.988559 -9.562372 3.3837006 4.151859 22.630299 -28.451996 20.222048 10.439797 -5.631657 55.261093 -34.860126 -15.4643955 21.300104 38.49968 29.253712 31.639212 13.553168 -40.775795 -13.763705 28.222961 -70.697136 60.789116 33.285908 -44.934875 30.082422 0.683263 18.152596 -52.94122 63.483654 77.88883 13.870913 15.581164 -13.138619 63.053425 50.35209 -29.444443 -3.411827 11.038976 18.915443 78.953354 -33.0787 -26.969353 60.588505 -44.43089 6.115417 26.140728 18.356821 -37.89232 15.578827 3.8384304 18.475029 68.378914 38.029194 72.40023 -17.375536 -68.65221 1.6773007 -33.79075 -2.3280983 19.712456 -11.1963825 100.50135 28.449322 -44.749783 0.9228523 29.062428 42.11895 30.589546 -7.67108 -13.731266 0.9550853 52.763653 52.12284 -12.942617 -10.923173 -37.98748 6.6131043 -37.5616 5.156121 3.9552393 -12.11502 6.6576266 -24.850542 16.532234 -0.7897248 26.378012 21.503256 11.418897 22.241781 4.8759394 25.636219 11.327914 4.332193 9.589464 8.203435 1.7910237 -3.6445782 21.210535 51.021873 20.16801 -3.7529397 -4.298104 1.4419489 -0.4948063 28.596197 9.675254 -11.197043 -26.997616 -13.366598 -16.230032 30.950869 -9.566328 -1.2957063 18.370298 -18.55766 -6.039258 -0.09528369 -4.7994986 36.81332 -20.781355 -33.560005 -34.579903 16.284714 12.249566 22.09104 0.3057648 10.894447 7.608623 2.8590763 -4.750872 3.6210406 37.067898 -3.0338936 -53.38134 -26.223656 -7.574739 -1.7766205 -2.3216095 -11.258312 31.708979 6.643474 5.249162 -23.872946 -11.945437 -8.034196 16.77369 12.842547 -22.816412 23.246437 20.82556 28.438377 2.963576 -51.495956 -20.565958 14.618461 -25.018864 -24.093561 8.368492 -5.5910497 7.5436273 -13.579356 24.68864 21.93373 40.77889 -11.728426 5.651428 1.1753408 3.238467 5.6929307 56.336815 48.93309 -7.668214 -24.435087 24.54091 24.055279 -2.1670423 -7.2745075 9.621436 4.0205145 36.73095 -32.621655 -22.733892 -12.263263 44.856884 10.685194 23.627626 -26.144453 66.33509 -10.249233 12.585462 -60.1715 -11.948515 -14.88008 32.058434 15.867892	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-) is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. The major species at pH 7.3 It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-). It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.
6426850	1.2950262 3.9201777 -3.7126374 -3.4734235 -1.1218039 -3.3280854 -1.8596731 2.070583 -2.1942341 2.865758 5.213573 -5.872136 0.64062595 6.6320286 2.21929 -4.4854884 0.4124419 -1.3285549 -8.144096 5.2794695 -4.623059 -3.792178 -1.3083977 -3.7815654 -1.9479109 0.96498424 -0.22597504 5.7672377 -3.5459034 -6.1072865 -0.16493806 0.77798975 -1.6914401 8.062358 2.506431 5.5874586 -2.117864 6.137783 -2.8517818 0.16504513 -0.6652553 1.2187488 1.7734578 -2.105983 -3.0637333 0.033551455 5.8323174 -4.582487 0.47448272 3.5412967 3.2941258 0.30487812 4.9039702 3.6462955 0.937333 2.0812037 0.4707498 -2.1153426 -2.848627 -3.1618152 -0.53614324 -3.7164166 2.3324702 5.5553603 -5.4686546 1.2332325 1.1746666 1.3180413 0.63172495 0.92200357 1.5330645 1.5653586 -5.0495567 -2.0327168 -3.8283231 -3.1149397 -5.6592875 4.782747 7.3028293 8.230813 0.6970284 -1.7948589 0.34135348 3.7724388 0.8211904 -0.7805342 0.37253156 3.476865 8.241431 -1.6187099 -4.8507357 -0.35581172 -1.6532366 2.3768563 -0.9458361 4.2037854 3.9019802 -0.073029354 0.9323563 2.3782892 -1.3027536 -5.9242053 -4.8941917 -0.05674237 -0.493361 -0.2098473 -1.6977422 -4.5286508 -0.47722447 3.259341 -6.231048 -1.6104761 -5.977289 -3.3713725 0.4920936 0.11863399 2.839785 3.7652864 -3.7103114 6.7600207 5.600189 -0.72970873 -3.3232203 -2.4558887 4.506378 -8.049148 9.45429 1.0709476 0.35494593 5.319681 7.7275095 -2.2501976 -6.2505603 5.548822 4.1176324 -0.5747653 2.1940887 -0.26232022 5.031398 3.64436 -6.345376 0.054897398 -3.6030617 -1.3207269 7.8374724 -6.8872685 -2.6202843 5.475407 -4.5421014 0.5381013 3.5221567 -3.969497 -4.0611577 0.78177226 -0.9075329 -1.9805262 3.5396743 2.1382637 3.4988205 -4.5609155 -3.1382709 -0.26252183 -7.8878684 -1.4036164 1.7286351 -2.9778347 7.240892 5.574581 -3.2591023 0.53922963 3.095805 2.3590398 5.468773 1.7647291 -0.48007363 -2.517105 7.6082897 6.8673835 -4.2448926 -2.8724515 3.1673574 4.3477187 -2.450941 -0.23284836 2.5920446 1.6800541 -3.4969547 5.860027 0.2502409 1.1467266 6.0165663 3.8807554 2.1086993 -0.9361013 0.18210322 -5.119146 1.8035078 0.9551097 -0.5709925 -0.30215704 -2.0793908 -5.78983 3.317874 4.431986 0.7265283 1.5963186 0.2905576 0.54528964 2.5776386 4.0208573 -1.2294017 2.7715135 1.7650145 1.7634938 2.3796308 2.114129 -1.372786 2.8243444 -0.83463216 -2.002963 -1.5539486 -2.6377816 -5.142855 0.5368116 -6.4217224 -2.772236 4.117299 0.4996932 -0.25182202 -0.9502795 4.3202705 7.7645736 -1.6421392 -3.4894328 1.2469276 1.7156878 0.89131206 0.39971748 -2.3733404 -0.6281621 1.44129 -0.83336306 -1.0123957 -0.19583301 -1.8260806 -0.78970873 4.030527 -0.017521773 -3.6102674 0.344518 0.5550315 3.4184277 3.263545 -0.3518755 -3.0324085 -1.2157183 2.636415 -1.2014742 1.1067661 -3.4079263 2.2710352 -2.369811 -1.2678634 2.3622854 0.23814902 -0.29874423 0.9723856 0.8325407 0.15099025 3.2040846 -0.78504384 -1.4714196 2.0678155 3.503778 7.704808 -3.8595963 0.93134964 0.77101153 2.3613346 -2.0454986 -6.103902 -2.3988805 -3.1412811 5.083348 6.382854 -2.3612003 4.9864273 1.0831363 4.1263576 0.69736797 5.4272547 -1.9358293 6.8994384 -4.898588 -0.44741666 -6.882538 -1.3237114 4.4045625 2.914431 2.6269166	Dimethenamide ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, an organosulfonic acid, an ether and an aromatic amide.
5976	-0.953192 0.49824223 -2.1151009 0.7265857 -0.5486825 0.5687372 0.8308424 0.48531228 -1.136089 0.81786346 0.77253544 -0.9178738 0.48165682 0.31475982 1.5965661 -0.86979926 0.15003896 -1.3988342 -2.6770015 1.4225464 -0.8204354 -0.989261 -0.43992436 -0.5186598 -0.57632613 0.7337427 -0.95931065 0.46020204 1.3581262 -3.5592034 0.60331285 0.45862365 -0.8684756 2.4921403 2.7215307 -0.11316046 -1.2017328 1.2209355 1.1115229 -0.85526896 -0.4716223 0.5322608 0.7104476 -1.284168 -0.59875095 0.4477204 0.41411623 -0.9346272 0.5934659 0.56822413 0.6343781 -1.5226002 1.0878663 -0.08168887 0.5622007 0.5573389 0.51316446 -1.0346344 -0.6530576 -0.79834265 -1.3505067 0.72886336 1.1003071 2.2774773 -2.063659 0.98003286 0.3809523 -0.552259 -0.92230374 -0.43221772 -0.58257914 0.43153435 -1.6357738 0.07130106 -0.42776203 0.2058234 0.091120884 0.49797583 0.93096423 1.2173299 -0.63980657 0.1942254 -0.37122577 1.3040065 1.4345299 0.083734624 1.0238485 -0.41300339 0.52637815 -0.24429838 -0.5082358 0.03107731 -0.865505 -0.3126728 0.001827307 0.06928937 -0.033946782 -0.353424 1.3910732 -0.6427057 0.22011891 -1.27187 0.7793598 0.58089685 0.0032142727 0.5448484 0.600784 -0.5333488 -0.70253575 -0.28189057 -1.7603424 0.3759791 -1.6008589 -1.1012444 0.56336004 0.25947148 0.090321794 1.142885 -0.3733238 0.74765235 0.25814056 0.33031094 -0.14370213 1.1139934 0.046928935 -2.0094464 1.1199887 1.4409065 0.16775449 0.6249133 2.1621773 -0.6889528 -2.2303228 1.3089544 0.31838846 0.17166503 0.3196224 -0.45833123 0.9756695 -0.47274822 -0.47571343 0.5058056 -0.6567308 -0.18433315 0.6397434 -0.27975813 -0.12129784 0.7802755 -0.9202114 0.13916428 0.6719109 -0.97220254 -1.3719331 1.2413263 -0.4550071 -0.87517655 0.06976514 -0.360499 0.3654672 -1.2603791 -0.14159502 -0.29393217 -1.6685443 1.0000477 -0.026939344 -1.2091346 2.3590846 2.426061 -0.29749238 1.2276216 0.38762856 0.5582598 0.6203522 1.762331 1.0316646 -1.1604844 0.4864921 0.8761955 -1.4049006 -0.35932338 0.3272427 -0.31561452 -0.77257353 -0.01497516 0.061743475 -0.026806608 -1.2760072 1.2526777 -0.6028242 0.100497365 1.1218286 0.6128286 0.75782907 0.33148772 1.0951389 -0.23468429 0.48312068 -0.12412806 0.6645071 1.1916478 1.2916229 -0.5669177 0.7289163 -0.86656386 0.403153 -0.42031544 -0.012815654 0.14272587 -0.89700425 0.31808877 0.12123434 1.0829625 1.2914376 -0.31454736 1.6172643 0.69861835 -0.052021697 2.0647976 0.0409542 0.960721 0.048145056 -1.391454 -0.07810067 0.35765868 -0.7357625 -0.1596848 -0.39419758 -0.67967844 -0.7082968 0.4598172 0.76592386 1.4082011 -0.23142232 0.31233197 0.32593066 1.1818309 -0.96578735 -0.30573207 0.2310584 -0.39811102 -0.06649085 0.10911079 0.045703024 0.5604972 -2.0601861 -0.14972721 0.27390322 0.047511622 -1.1340402 -0.13579343 0.8209573 -0.9642902 1.0619042 1.76295 0.64132285 0.8124224 0.41717178 -1.0688765 0.1298927 -0.598017 0.10947737 1.0624269 -0.85025966 0.029637083 0.08200948 0.27758133 1.1857809 0.0396669 1.3197976 1.6878164 -1.620805 -0.09667473 0.24562873 0.8374587 1.02613 -2.4980683 -0.3583203 0.84017944 0.66982746 -1.7747806 -1.5249504 -0.7543711 -0.4337924 1.2679374 0.36850595 -0.8659386 0.6912764 0.20771936 0.21334925 0.6528224 0.59866464 -1.0338532 0.5804191 -0.5472404 0.07708829 -1.9172047 0.93756694 1.4244854 0.5741263 -0.41789898	1,1-dimethylhydrazine is a member of the class of hydrazines that is hydrazine substituted by two methyl groups at position 1. It has a role as a carcinogenic agent, a teratogenic agent and a fuel. It derives from a hydrazine.
71627173	0.35200953 23.225216 3.3866422 -31.755735 10.207121 -18.200666 -11.9337225 15.636015 -22.573826 15.3085 19.063095 -19.939484 2.4983704 -2.589847 -0.21778572 -21.10919 3.9269326 6.8997593 -37.722317 15.735142 -34.509842 -20.035315 -13.940019 -48.43617 -16.801706 20.241274 15.98266 39.6839 -25.29723 -25.8277 -7.4490438 -14.01749 -0.26289368 31.089125 17.450827 21.052761 -1.9520165 43.087696 -15.940906 22.92297 -16.698458 -13.318741 1.1226852 -9.26894 -40.468513 -9.642348 13.258061 0.019358128 -9.942679 29.129917 31.248383 6.356626 17.779678 12.438984 14.301814 -12.523821 11.6157465 -4.8565755 -8.005215 -14.275618 -3.112674 -19.062933 18.579697 30.82263 -0.5413237 7.1301684 10.551747 -5.647891 4.054898 7.0667424 -1.4824096 24.120604 -24.405973 12.736133 -11.954833 1.7962989 -23.018604 17.491045 9.063246 20.4418 -24.811348 -17.154825 -2.7559452 13.381205 7.717545 -11.117223 7.596384 16.40378 55.060738 -9.767213 -7.699549 1.3979638 5.839489 15.858687 -7.0740933 2.4331365 5.3387537 -8.5032015 -3.7872322 20.05298 11.401519 9.84197 -15.891651 -17.982893 -4.2484417 -0.83711696 0.6758116 -12.723407 3.7081509 48.658768 -34.509506 -14.234816 -43.657223 3.1141279 14.634362 -9.296796 4.9428067 9.957574 1.2495264 38.91169 25.20609 -1.6730866 -31.840334 -3.9397864 26.464834 -62.31623 51.231045 35.621925 3.2785563 31.442831 53.685394 -19.87261 -27.0552 39.28144 31.282055 2.1863425 -9.179972 -2.4544647 47.130398 12.831001 -19.721718 -2.1512017 5.2425947 28.044449 50.68649 -54.39912 -10.46441 38.48092 -39.863647 8.60116 25.0207 -3.5058568 -22.003942 11.332596 -19.691635 5.651802 28.206236 30.02089 43.37463 -27.594582 -40.2513 -3.0617545 -34.113712 -28.068487 28.554651 -14.629904 43.87809 26.332848 -29.05904 10.281956 6.008817 22.781233 13.165588 -6.931637 1.3969381 -23.999249 55.809223 31.13594 -49.495132 -45.13899 25.936152 -1.4437401 -22.3809 4.87865 26.004694 17.334797 -13.065676 12.518106 9.513779 19.057968 30.352839 30.944237 -1.6014303 -12.460465 -13.377272 -2.2921543 6.4181585 18.883715 7.4934897 -0.8131125 -27.925789 -26.431831 12.719384 27.27443 1.1132811 -11.282185 3.59662 4.466226 6.9950013 16.595299 -5.4647374 -0.11504212 9.715206 -19.907864 12.03789 17.048733 -33.36392 6.053434 14.677308 1.574215 10.246029 8.55826 -23.971048 6.3753386 -59.31854 -0.2846279 1.0509298 6.552627 -14.895402 8.214969 2.4129882 19.643118 -20.744804 -21.99372 4.356773 8.782625 27.739199 2.8605897 -6.420588 3.631834 23.468218 0.7614668 4.203691 -14.317188 14.231224 -9.67152 14.712561 -12.4780245 -19.551708 20.517382 28.274414 17.96011 13.321217 0.56734467 -19.098583 -3.542782 30.120878 -31.446318 -1.4400212 -17.604925 7.292649 -24.915096 -16.26949 -10.224172 17.098253 -5.3065267 5.7756886 8.499635 23.169521 -10.787297 -9.702671 -5.2990055 20.378626 18.283182 44.07308 6.928438 -9.44198 -12.423285 0.91771984 -5.911286 -23.79826 -15.509781 -22.348276 6.5802684 41.781628 1.3737004 9.402011 0.28100803 30.03428 2.7491875 30.73089 3.9573405 33.866592 -8.414206 17.496832 -34.45229 9.253274 10.633126 14.652362 20.079039	GCB is an organic disulfide that is L-685,458 in which the C-terminal amide group is coupled to a biotin moiety via a long linker containing the disulfide group. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is an organic disulfide, a polyether, a secondary alcohol, a carbamate ester and a monocarboxylic acid amide. It derives from a biotin and a L-685,458.
13996693	8.807509 8.338648 3.1875997 -3.3496888 -11.421813 -18.340569 -2.973757 -2.9216099 15.698436 14.624974 10.498712 -8.918066 -11.37184 20.775276 7.648427 -0.50502235 27.264574 -9.131045 -32.679314 12.829911 -7.891061 -27.63347 -17.467093 -2.6918268 -20.806664 3.4928858 1.5652875 26.859417 0.90666246 -10.597533 6.895164 1.0106343 0.6157338 16.456026 29.509039 -2.2245262 -3.2869642 13.239103 -5.916793 -1.6940714 -18.733267 10.483708 16.830597 -5.696202 -4.543994 -2.3546758 2.2307773 4.18875 -4.0355015 22.012428 13.276248 -12.578685 13.909531 0.6301645 14.587939 16.65744 -6.0646524 19.308865 -6.1186767 -2.8501205 15.8366585 -17.544477 -2.488607 27.209879 -9.814616 -8.5795555 9.555429 7.902467 4.5303483 -13.122501 -9.665301 5.040186 -19.636051 4.164774 9.254287 -8.074572 -15.911658 24.48843 6.2271996 8.30324 -12.106846 -7.2174788 -3.2026753 14.064962 6.0775566 -10.63386 11.689869 -4.744715 21.359842 -7.020342 6.024793 -4.7713175 -6.528483 4.0431404 -4.622137 4.7482185 8.94624 8.136638 -4.927623 -9.098068 10.820701 -13.408383 -16.826431 1.4162164 16.909199 12.978592 -10.66126 -10.202207 -2.3768275 17.011963 -16.84248 10.811947 8.366874 -5.16487 24.269764 -14.440006 -5.6135516 2.5547936 17.067917 16.630957 9.258225 7.938715 -13.129385 -7.0755825 15.50842 -33.620228 23.849304 11.340987 -15.226802 19.518959 -1.3202288 4.129259 -24.320917 16.891794 29.995365 9.258427 10.729088 2.3854985 23.890512 21.042425 -15.039851 -2.2371695 4.4812007 8.175387 19.6537 -16.638872 -17.303436 20.661413 -15.576073 -0.27525854 -0.40643507 1.6270812 -16.141768 7.312491 6.5534434 5.2889953 18.911222 15.25285 26.292356 -9.99657 -22.02814 2.5847733 -13.974326 -5.0883217 -13.611644 0.9784992 38.584354 13.249687 -20.189964 -7.5661364 12.229919 20.219358 5.738291 0.29389083 -7.3535357 -2.9042976 9.534707 21.156729 -6.375508 3.530327 -14.324889 5.0925984 -19.549892 1.6416843 5.6159554 -2.3800087 -1.9115586 -4.86897 5.8004136 0.12620264 12.92118 9.853912 7.7773085 -2.036194 11.497473 9.489903 11.486142 -2.3302093 4.601434 8.155873 4.742863 5.072812 10.546522 22.864275 8.624239 5.2040987 7.297745 -0.33347827 4.1062984 13.822547 5.4894986 -5.569309 -17.577375 -13.414415 -1.435337 10.564684 1.5868741 -2.9390016 5.9074273 1.3163733 5.778378 -9.980034 -7.1352077 8.231325 -3.750677 -20.43044 -11.996581 8.002338 8.514546 11.34969 3.3193023 4.321096 7.3859334 0.7873579 -0.41540548 5.743456 14.019145 0.6120353 -15.723743 -19.161806 -8.3329 0.6417898 -8.562764 3.035362 0.63023746 -0.0824056 -0.7171873 2.0667648 -8.519764 -10.176525 4.875108 5.698807 -8.357032 6.7563825 5.0581455 17.86054 3.8902433 -17.194569 -2.1204078 5.457895 -17.127789 -0.18249406 -3.2839606 -0.70216763 -3.084545 -11.4986925 7.671895 1.9852234 15.376824 -3.5489101 2.912475 -3.1755426 -3.5210314 12.991909 23.004484 9.318191 -5.545826 -2.6496081 -0.6407983 -0.5396405 -13.458418 -8.290364 -2.9335034 2.313169 6.056871 -16.467268 -21.033918 -6.6426105 21.947475 9.030484 11.781468 -9.602581 36.030396 2.8759766 -4.3261003 -31.828321 -0.03728026 -6.274434 10.468038 9.945944	Astragaloside II is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of oxolanes, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a cycloastragenol.
92139	-0.7349509 2.3001585 -2.2812903 -4.26573 -1.5677907 -2.8039777 -3.538091 2.133723 -3.2288368 2.9817991 3.8354223 -5.2712483 2.4162228 4.748415 2.2366989 -2.0696895 0.47718233 -0.6359769 -5.927576 -0.15807676 -1.8975987 -2.0874505 -0.65535986 -5.2869797 -0.6822024 -1.2271771 0.4638816 7.849867 -2.3144326 -3.7007618 0.06022127 -1.1382809 0.76159704 2.1644378 2.7705584 4.015731 0.6387006 1.5405977 -0.88195115 0.047585465 1.1881559 0.92847574 1.1884127 -4.288553 -2.8301704 -1.0234433 3.7449212 -1.0456713 0.57186097 3.9359689 4.521688 -1.1941129 2.5548654 2.6097286 0.30227178 -1.8080562 -1.0128573 -3.2102716 -1.7846829 -1.9197813 -0.2904404 -1.9386706 0.6305563 4.0975676 -1.9662373 2.3690808 0.62208325 -0.6576867 0.4066922 0.7693299 1.3394052 2.6833718 -3.5716808 0.6154413 -1.7822843 0.113510326 -3.63441 3.634643 4.1175895 2.0792325 -0.68511736 -0.20726205 0.25894958 1.3268547 9.429455e-05 -1.5680182 1.7342753 -2.2239635 5.3929334 -1.4254913 -1.9607872 -2.7918339 2.0599658 0.7620476 0.70569015 1.7182852 1.4382213 0.89050627 -2.3550777 -0.36542535 -0.29225686 -2.4927428 -3.617714 -1.6449302 0.34751153 1.6138678 -1.4251398 -2.086071 1.5868362 1.5169071 -2.445114 -2.1132195 -5.361314 -2.3595078 1.498799 -2.953705 1.928694 2.4463384 0.93264204 5.27779 1.5842129 0.901519 1.2561212 0.675857 2.6955962 -6.181512 4.10521 5.2028933 -0.8204035 1.7601684 4.7200456 0.3358731 -6.0704575 1.686104 2.9168124 0.18640561 -2.3055353 0.22850418 5.7077427 3.393395 -3.605634 -0.601328 -1.774287 2.6558683 5.578258 -9.154832 -0.77840316 0.9054215 -6.1204276 1.209001 0.8434523 -3.4288483 -9.333442 3.454017 1.5804305 -1.6756401 1.600525 3.192766 3.389799 -4.880208 -3.0189154 0.5489681 -1.6122628 -4.6090994 1.8765674 -0.4152639 3.5619702 4.595894 -3.0280051 -0.6243045 0.7996258 3.338264 1.5363234 1.7980072 -0.97479117 -3.0520694 4.778842 3.3756046 -4.4435806 -2.9318743 3.6332269 0.59788406 -3.7920794 -0.45366034 3.0454836 1.5707992 -4.742872 1.8181658 -0.36318713 1.4479514 2.9550552 3.0221124 -0.20686813 -2.587948 -0.98139185 -1.4852326 2.5884378 0.45091203 0.5960241 1.3609828 0.49599367 -2.9743314 1.3688886 2.5871358 0.12105957 -0.025397476 1.1505172 -2.7053924 4.0221987 1.4258262 -1.8405218 3.1932564 0.049149163 -1.2052777 1.4813625 1.0370502 -0.10557085 2.1938481 1.4025065 -2.2762861 0.65497935 -1.4775934 -4.762391 -0.42066947 -6.6049466 2.244017 2.11661 -0.05277577 -0.5769951 0.48630586 2.3430974 5.794381 -0.34185845 -3.7913997 1.2430277 0.09304786 -0.61142695 -1.0012946 -0.81532454 -2.5992858 -0.7398768 0.26066327 -0.0060529113 -0.7080877 -1.1124222 0.03211455 0.91454977 0.1466942 -3.8806524 2.428494 0.55293655 2.947699 2.1349485 0.13638954 -1.5675435 -1.1864175 2.4273398 -1.6016846 -0.39862272 -2.5220203 -1.1675756 -2.551034 -3.7807636 1.9106882 -2.7752118 2.8752239 0.064706 1.5504975 1.2208375 1.5275697 -0.23920423 -2.8614614 -0.38603258 3.9692187 4.502965 -2.0694711 1.9529245 3.9477391 2.1110058 -0.4775522 -7.07788 -0.19256794 -3.3870122 3.5439653 3.124303 -1.4382865 0.7561126 0.11854884 4.7024603 1.8504122 2.986136 2.2347312 4.453978 -2.3824804 -0.94875216 -5.303056 0.65221584 1.7239243 -0.10423525 2.2204785	Alpha-curcumene is a sesquiterpene that is 2-methyl-2-heptene in which one of the hydrogens at position 6 is substituted by a p-tolyl group.
10103306	-0.56626505 2.348286 -1.3560292 -2.0530658 -0.75637126 -4.6663766 -0.5892004 2.3694084 -1.1127487 1.5345104 0.7646659 -4.2483425 -0.006175857 -1.7194538 -1.347358 -2.2759514 0.45175138 -0.9251853 -4.8936987 1.6605608 -2.5458207 -3.3531654 -1.3876979 -3.309667 -1.2300191 1.4596226 1.6171372 1.9136449 -1.8075277 -3.1781015 -0.68114877 -1.9291487 0.59461284 3.6080933 1.686062 1.8087014 -1.5981905 2.3073545 0.5100546 3.9927793 -1.9881834 0.11909275 -0.41601533 -1.0819424 -4.520048 0.5161823 -1.0214431 1.7434677 -1.6858113 2.8997793 1.547001 1.1752486 0.7725682 2.3925786 1.7996182 0.42758715 0.7714019 -0.050518095 -0.23734647 -1.6018476 0.10404438 -2.4578376 2.0826128 2.0631597 -2.1623473 1.6238602 2.6097586 0.8873104 0.15936324 0.73100674 1.9215018 2.6766307 -3.1745737 -0.043119226 -1.549472 -1.1720955 -1.6502079 0.3817189 0.87839293 2.8805177 -2.4515648 -2.4584 -1.6605469 2.1418982 1.9960344 -1.829348 -0.0113224685 2.32484 2.4506311 0.23858315 -0.6879916 0.4474431 -0.3717791 1.8297504 -0.50927097 0.8786718 0.26728338 -1.0704234 -1.9120874 0.3259075 1.81408 0.42456952 -2.5942545 -2.3844426 -0.4793268 -0.5912634 -1.4863874 0.8164368 -0.17706686 1.599552 -1.3092736 -0.97459567 -2.2463224 0.38011053 0.79271424 -0.99196744 1.2997231 1.7523289 1.1272501 2.9596276 1.316493 0.6493073 -2.368959 -0.62109655 -0.03327205 -2.0055273 3.4117823 4.0160856 -0.6507249 0.39520967 3.8402097 0.43124196 -2.6561062 2.1722376 3.050821 -0.37606934 -0.84629065 0.5608649 6.489809 0.21809492 -1.134874 -0.76907897 0.18976468 2.965038 4.324177 -4.685284 -1.6138783 2.3492258 -2.3216927 0.8437775 0.5834424 -0.17528145 -3.369905 0.5571167 0.6384597 0.4321828 4.325635 2.6448648 3.6432457 -0.84794253 -4.3742485 0.4399075 -0.44120067 -2.5362794 0.89232814 -2.0480053 4.8528795 1.7182908 -2.4736133 0.4634913 -0.8521946 2.9899492 1.3703508 0.23658445 -0.214409 -1.3761109 4.973487 3.8342922 -3.1755288 -4.7787895 1.8752029 -1.5818729 -3.7520454 1.1689429 2.7510698 1.3599179 -1.979565 0.044335663 2.219151 2.4912415 3.9796312 3.8034732 0.7914064 -1.7503817 -1.668464 0.98595536 2.0041766 2.060622 0.71326166 -0.78739274 -2.8683872 -0.28402764 0.78301924 1.9469995 -0.4096416 -1.4168053 1.1850674 1.2835952 2.077133 2.1541266 1.2829608 0.55653954 0.015047222 -1.1621554 2.2040315 0.32503873 -3.279281 -1.2391232 3.0429904 -0.39960366 -0.40931922 1.6816192 -2.4431617 2.3482807 -4.9983263 0.5414181 -1.9166758 1.3152916 -2.9706416 2.3294027 0.33485702 1.2746999 -2.9452956 -1.2714775 1.0580904 1.0556896 3.0606322 -0.7560128 -1.1037326 -1.1302817 0.13561705 1.1568877 -0.4437644 0.18806157 1.0393076 -2.094126 -0.0122700855 -0.23833814 -1.4721749 0.87161213 3.532857 0.43835443 -2.0257082 2.4717803 -0.5192931 0.9195296 2.7199004 -2.2012596 -0.031285927 -0.83022374 0.60577345 -3.3387806 -0.061773553 -0.5310088 0.81320465 0.8697016 1.9334874 0.657288 2.7274418 -2.3826845 -1.2820805 0.54946965 1.1953342 1.7833157 2.2933745 1.7113045 -1.127239 -1.0688862 -0.44654155 -0.94240373 -2.172197 -0.020032704 0.5841125 -0.48693234 2.9121754 -0.96309215 -0.062399708 -0.026248291 2.0331955 -0.40627432 3.953963 -1.4356481 2.2533803 -1.5821942 -0.7511836 -3.5499835 1.1231798 -0.029910248 2.6483924 2.265685	2-hydroxyglutaramic acid is a dicarboxylic acid monoamide that is 5-amino-5-oxopentanoic acid carrying a hydroxy group at position 2. It is a metabolite identified in human breast milk. It has a role as a human metabolite. It is a dicarboxylic acid monoamide and a 2-hydroxy monocarboxylic acid. It derives from a glutaramic acid.
5281604	-3.4723244 1.8139772 -1.9586455 -2.5218813 0.42848644 -8.847424 -5.1645746 2.3675861 0.5601969 0.9934354 8.730745 -9.678462 0.28309864 13.665327 8.690313 0.041736767 6.6348953 -0.04616486 -13.389494 5.9953775 -3.5700436 -6.821875 1.4066807 -6.023955 2.5824187 -1.1984246 -1.1138155 9.035994 -3.0692613 -1.8476439 -0.08081791 -0.94425464 5.1084824 4.167625 1.0970156 4.407788 0.13822731 2.282627 1.8419574 -2.468787 -0.70833564 1.6895282 -1.7250674 -8.252521 3.6591122 -2.8708186 8.87929 -4.78092 3.1235588 8.788621 6.4061785 -0.25409946 2.896657 4.8361998 -1.9622961 3.0567937 -7.1560926 -4.5310917 -3.347632 -1.981393 -3.9897137 -3.4415302 -2.290953 1.7536433 -0.5658771 -1.9267434 1.4682187 2.5635433 -1.7293227 5.727701 4.37326 -2.6204395 -0.5639646 1.6350834 -3.1830497 -5.447949 -7.6563387 12.368262 9.041994 8.123391 0.6715084 -5.592332 -0.38800544 -0.20991406 1.5934203 -1.0448095 -1.3246889 -3.4329774 11.368742 -4.528036 -1.647268 -7.6057043 -0.46548843 -0.3623451 3.051164 1.3169397 2.139887 0.3816269 -5.102519 0.5533401 -0.12741852 -8.812572 -8.648532 -2.5435536 6.117116 2.2204893 -0.3582254 -5.0083027 3.0313175 -2.379008 -5.9389534 -1.2723091 -2.9450898 -0.12776558 8.36283 -4.6129947 0.93847 -2.4284513 2.9934003 8.393568 5.263802 0.74088395 -5.8415437 -3.1374352 8.700386 -7.1412873 5.293496 5.7409167 -6.563538 2.2986152 2.759975 1.7930921 -8.688922 0.2598309 11.582067 6.4948707 -2.1851678 -4.354114 4.3152494 9.046095 -4.1226697 -2.9582403 -2.8104177 6.05316 11.18117 -7.058308 -1.4566925 0.4275298 -6.6056304 0.5158867 9.397741 -3.305411 -15.838484 3.5572476 -4.839265 4.188115 6.954846 1.2745333 -0.26676005 -8.706552 -3.470315 0.6180526 -1.6493332 -3.893168 11.156569 -3.877121 12.225928 5.22978 -1.9814264 -5.292907 0.5295228 3.2000246 7.041141 -3.0758085 1.785767 -0.65736175 4.697803 1.0822134 -4.6814756 3.783799 4.3583913 -2.794993 -9.782627 -3.9321356 4.267486 -2.9328127 -6.1436014 4.044148 -0.20031518 2.0709364 5.2077503 -1.3773493 1.2858303 0.88469553 -7.822823 -0.38558954 4.1987376 -2.9359198 -2.1730485 -2.6657133 2.0358753 -8.789685 2.9733331 3.459727 -1.1713319 -0.8941981 -1.7181671 -1.9796946 4.9864917 2.3612137 -2.7342658 6.5359044 -0.18757653 -0.59427506 4.223247 1.0058464 -1.300391 5.600362 -1.6121527 -4.5093107 2.008748 -8.491362 -5.630678 -1.665802 -5.9597325 -2.1625192 8.566676 -3.266421 1.9140209 -6.2024465 4.5034733 9.6853075 2.5093021 -2.267651 -5.109203 -0.29125863 -2.782033 1.2383714 -0.60543627 -3.5789845 0.80561125 -6.411195 -5.4081783 -0.13991201 2.8083205 -1.7530454 3.7385097 -0.9838937 -2.6684399 1.9746373 0.6509047 6.257603 4.2022657 1.0439862 -4.100108 -1.1735923 2.5286088 -7.0492606 1.9344257 -6.5936093 -0.6561633 -6.533199 -5.6695604 5.3980002 -7.9606795 0.09824385 -0.6343363 1.0351043 0.7470058 5.9199085 5.0527644 -3.491193 -0.6205314 11.858552 10.093398 -1.8190618 5.2134624 5.618773 3.1786265 -1.4008406 -10.064154 -7.1185718 -6.189341 6.6699195 6.7408223 -6.1637177 4.0279713 0.024492592 8.316736 2.2330427 0.45129517 0.81314915 7.881406 -2.1836114 2.6783779 -4.882273 2.641034 -3.0834851 3.0101206 4.223395	Azaleatin is a monomethoxyflavone that is quercetin in which the hydroxy group at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin.
2531	-6.31448 11.6265335 -6.2107744 -5.9879203 6.5133796 -10.726261 -21.381727 2.7282972 -8.567537 -1.6582627 13.696073 -11.540522 1.540354 12.958679 4.215636 1.2653364 0.29150784 2.4829686 -22.019852 9.456288 -12.981237 -3.8605826 1.053986 -13.085188 1.0064911 1.751963 -6.676618 15.309463 -1.3509219 -10.07084 -4.800461 -8.267627 12.36886 7.3698797 -1.8742139 11.122508 8.108224 1.9882816 0.55402374 -2.7791 -8.30564 -1.7776256 7.4584036 -10.537599 -6.6372457 -7.7635064 16.727015 -14.423959 -4.271028 3.1544647 11.922588 2.112107 11.927261 3.3095415 -0.67898643 2.6940744 -10.158206 -9.415706 -11.291033 0.4365526 -4.2040405 1.944693 0.93478256 7.594151 -2.2565796 5.9291477 -1.031226 2.1663275 -4.262863 6.450972 2.0940163 12.9597645 2.002009 -1.368484 -6.3131742 0.8406256 -3.806517 11.394676 15.109444 15.563952 6.32764 -6.7421126 3.1968133 -4.287008 -5.4429812 -3.1120944 2.732311 2.2526743 19.651314 -1.7350434 -3.4192114 -16.742653 2.7083592 4.892107 1.4134203 6.8306074 -6.357598 2.832986 -16.823372 1.7479863 0.91388917 -4.453754 -12.936999 -6.642826 5.230645 1.939817 1.1992233 -5.3406816 1.3562438 7.9804845 -3.284479 -14.917245 -9.431587 -8.295776 9.81706 -4.7339563 9.900437 4.692747 -2.5724666 8.423954 3.527549 -11.551116 -10.504715 -1.8856453 10.614346 -10.184699 9.205977 9.893533 3.595228 1.6807473 10.089895 -2.8300028 -17.115358 9.468861 14.341187 8.206943 -4.6106157 -7.000921 4.9523582 4.586478 -0.332936 3.536733 4.1924987 0.3338137 16.643661 -19.03306 -5.6154866 8.054603 -13.007908 1.6415963 16.380938 -8.855851 -17.013586 1.5130445 1.4765651 1.3177638 10.959818 -0.54540867 -3.3490052 -12.833087 2.344282 -3.8031046 -11.84559 -5.976966 6.3564897 -9.6534605 26.531754 7.475265 -6.0569506 -2.0388944 -3.5180683 -4.3040032 14.702878 -4.5641856 8.617648 -10.629562 8.186509 -9.387362 -11.881303 -1.4614522 13.578983 2.0788863 -9.488741 -7.894027 12.263131 3.0329928 -16.658146 6.4732003 -5.044245 -1.6316457 22.240255 -0.06594455 -2.5935805 -5.4150414 -9.36287 -5.317809 5.418538 -5.940408 -3.2287738 -5.0488067 7.452206 -20.269485 7.220225 2.3512545 6.622882 3.5830562 -2.4873295 -6.3869877 12.031127 1.3214194 -7.7357116 14.928568 7.977381 4.3685694 9.018463 3.1097395 -8.128405 4.964324 -3.2175825 -3.7090313 12.394255 -21.86137 -12.664382 -6.549808 -11.751163 2.3984344 8.878434 -15.195691 5.2494 -5.9794774 9.661643 18.812538 7.694941 -2.3574834 -4.1666455 -0.6314179 -0.32126063 3.6979997 -2.9830153 6.2443523 0.6397903 -14.979556 -4.8490505 6.0733366 -5.31917 -4.2031636 11.780662 1.5932022 -13.00526 1.6131195 2.9880846 12.528771 11.185637 -5.2571588 -10.348981 -3.6617153 7.492564 -2.525062 0.49192393 -12.38084 -1.9174567 0.76499104 -9.121376 8.95193 -11.740021 -5.254184 -5.3711405 2.3195968 1.7770795 7.309441 4.2278314 -7.6284313 1.2142301 15.524757 23.603924 -11.158136 6.406879 12.80206 -5.964058 -0.26957172 -15.075951 -15.846444 -10.222644 13.729379 4.0401144 1.6479578 7.6745176 -4.272835 4.8194633 -3.240107 2.5444927 9.955744 7.6895413 -12.1515665 11.329914 -1.5277044 2.4459507 8.247574 0.41923216 4.480845	Calmidazolium is an imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an inhibitor of calmodulin, a calcium binding messenger protein. It has a role as an inhibitor.
25164046	1.6792629 15.199868 -6.5485544 -5.070893 3.336489 -10.456499 -15.3581 7.6971145 -7.9124837 8.865064 12.031786 -12.823454 3.6651268 15.005271 3.9591196 -6.8198514 7.629495 5.44287 -17.28737 11.065918 -13.018569 -5.9191136 -6.0550604 -12.78667 -3.0057518 2.315109 0.6938101 16.91823 -6.9589024 -11.677286 -3.9488373 -4.1069255 4.709733 8.640711 3.998597 9.1654005 6.667005 9.055402 -2.8334165 3.8311446 -4.6432834 1.4459447 6.3924274 -7.6030173 -7.6186543 -3.6590405 10.684095 -7.6797075 -4.019341 -0.92417544 14.641694 2.123062 7.7699094 5.684547 -3.573772 -3.2748954 -2.3716283 -9.745424 -5.259776 -3.4396467 2.5629823 -2.9641793 -3.4861836 3.7699556 0.8045143 3.9903264 -1.0469562 1.4641738 -0.027631268 2.4683652 0.7816549 3.4888082 -5.080765 1.7484854 -1.5476416 -6.9411974 -6.8746476 12.003084 13.5601425 12.824953 3.6318357 -8.782148 1.3914841 6.0638127 -0.59713054 -5.154829 3.233786 -0.37619194 20.277334 -10.344628 -3.6997113 -6.893082 4.269597 0.9013331 -2.4631925 4.032618 1.5423195 -4.265559 -9.388225 3.22456 -2.2327769 -6.1690784 -10.055241 -3.0067837 1.8036213 4.12266 2.0998025 -8.923357 -0.24135742 12.69466 -7.756548 -4.7989807 -10.010071 -4.847297 9.531876 -2.726823 2.4974847 2.4527762 2.6666331 11.530249 8.761819 -5.3080063 -11.247474 -1.8359317 13.617618 -17.793472 15.391609 13.241603 2.142723 11.645116 15.657049 -2.676434 -13.923626 3.048535 15.659901 6.0197353 2.4885232 -3.5035536 7.2551374 10.89745 -3.4557905 3.0989714 3.191785 10.058627 15.523007 -14.26626 -7.1663213 8.570135 -8.907975 1.5364559 12.665742 -10.575032 -17.270374 2.355819 -6.584962 -2.922563 8.768448 5.5939426 8.489523 -10.017111 -5.5188823 1.9626895 -12.309146 -6.5414696 10.120624 -8.539071 16.723064 7.099518 -9.897437 -2.3001177 -0.65471864 0.8752846 11.588648 0.011492513 6.2877 -6.926397 9.773206 1.8234788 -10.860454 1.0835202 14.04439 2.8320305 -11.836459 -7.194825 10.321052 0.099527255 -15.294223 8.289054 -1.6199844 3.8285322 17.933258 4.374241 2.1893663 -5.1145515 -6.8880386 -1.5342662 10.500515 2.7123024 0.269904 1.3824346 -0.25857735 -16.55666 2.7437336 5.127664 1.9474437 4.962409 2.6805449 -6.757079 10.73609 5.7979097 -3.570176 13.099856 9.931547 -0.43272108 12.23359 1.1828772 -8.059553 0.61404175 -3.2298064 -5.1905446 6.957361 -11.505157 -13.704457 -5.1639385 -16.114475 -0.5112134 8.561672 -3.3843622 1.9077964 -4.6221495 4.5665927 15.895549 4.1058908 -10.226264 -1.6396362 1.3223422 1.3908732 0.681495 0.6895687 -5.262168 -0.50400865 -10.912654 -7.80747 2.0168793 -2.6441033 -5.3052654 9.762441 3.1803184 -9.355103 4.0423727 9.047265 11.263222 7.3050904 -1.6949635 -9.04556 -1.2420446 12.012203 -7.7067227 -0.5760701 -13.255232 -1.3619277 -8.825166 -12.756862 3.0746243 -10.732416 -4.0459104 -0.43285778 -0.9898997 4.4281793 2.9676268 1.9069359 -1.50536 2.7819507 14.2478 16.57485 -4.440603 2.942692 5.0318832 -0.9424065 -7.047148 -15.725227 -9.121788 -10.174028 10.558123 10.050375 -4.429881 2.1746995 0.22470745 8.083974 3.1950812 5.306299 3.4445372 14.474474 -1.862342 5.913593 -10.36302 7.5515866 3.527367 3.8084202 10.211904	BODIPY 650/665-X is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
101729	7.3387814 4.759417 -0.7308443 -5.9061613 -7.5316653 -4.207136 -3.672961 -1.6385092 0.90949523 10.416299 9.646193 -11.643367 -2.6411948 12.649189 2.206816 -0.7065674 13.712929 -4.7082367 -9.146142 4.236325 -7.5774174 -12.544678 -10.378088 -1.3488274 -11.9867 3.432146 0.5960817 20.078169 -1.258215 -6.927089 3.3083096 2.6188595 -4.086582 7.205537 14.25871 -0.8069679 -3.2276595 5.4825425 -7.2999225 1.1574494 -5.896023 1.7847257 14.963212 -4.0401177 -5.2436624 -2.8100111 1.1405748 -0.2441002 -2.4490263 5.5463767 7.348816 -6.1908617 4.509106 1.197225 3.409206 10.169219 0.48110145 10.524508 -0.9027059 -2.6229289 8.025471 -12.141728 -1.3775686 18.440975 -4.1184998 -1.9566249 4.749439 3.6378558 4.574411 -5.097843 -7.5701637 2.3963675 -11.461329 -2.2706234 4.4307833 -5.169928 -1.4668047 13.380086 4.483817 5.8148155 -5.7088795 -0.4847092 -2.0910125 10.859238 4.2722807 -8.443656 5.358246 -5.844775 15.732522 -2.9520667 5.555742 -2.0437014 -4.987177 2.2009587 -2.2381146 7.726735 -0.85801524 4.76521 -6.73484 -1.8152074 3.6871634 -9.887781 -8.574122 1.9575715 4.779639 7.369351 -10.321741 -8.913685 -4.9151006 12.132641 -9.959135 4.729728 2.3987722 0.022212684 7.0982203 -6.9737163 -0.75975215 -1.9152203 7.821233 11.980878 4.2928004 6.2366624 -4.412958 -1.3319132 9.087144 -14.48867 11.710259 5.756253 -4.783923 8.016657 4.1574025 0.18387762 -13.062154 2.7530708 9.562544 2.7077086 4.1578026 4.672525 14.705354 5.256564 -10.010729 -0.18352884 2.2543805 7.039957 1.4448603 -11.402718 -8.027295 5.412144 -6.195134 -0.81847525 -8.860755 -3.266755 -9.111485 6.528945 8.613901 -3.187525 3.8538084 7.6673284 10.243568 -3.720832 -5.4387984 3.2525783 -5.6497087 -7.7789965 -15.855923 0.32549566 10.581233 3.0082016 -6.6664453 -4.161893 -0.35612392 9.153902 -1.512741 1.9046005 -5.1750093 -5.817804 0.56241155 10.536794 -6.1383877 -2.7692869 -3.597489 6.8360043 -7.809119 0.4973677 8.578769 2.317768 -6.314786 2.0350509 5.629235 5.2814016 8.703881 8.815421 5.177412 -9.729156 5.4957514 0.6837226 9.696033 -0.04956676 3.7883623 4.9012456 2.8365843 4.5669165 7.2987776 11.090693 4.1429667 3.2648013 8.427352 -0.885236 4.417289 6.9102993 0.46528834 -3.1192687 -9.869666 -10.297968 2.0247824 2.4873352 0.6897397 -3.8213387 3.6930795 3.9759908 5.7072134 -4.1460357 -6.465299 -0.040329933 -2.6078744 -9.141264 -6.198798 4.371265 -1.371067 11.600486 -1.2672379 0.4390702 3.4249525 -5.032343 5.4132667 3.4760888 4.8632627 -0.5706377 -2.9962523 -11.909843 -6.548038 1.765828 -4.599607 1.5641074 -7.389326 -0.8403307 -3.6686492 5.7225695 -5.849992 -5.8406177 2.8370821 1.6758554 -2.678846 3.8387637 0.19042368 10.456836 5.9513535 -3.7832642 2.013263 2.2847185 -8.645907 1.6576499 -6.2950125 0.55753344 -2.899571 -3.2441373 3.1587684 -0.82133 6.9607134 -4.6413608 -1.750912 -4.414244 -5.0315146 10.653575 9.437267 -1.8052208 -2.7409327 3.5290537 -2.4321353 -8.259034 -14.856632 -2.5443525 -1.821473 1.223089 0.7189876 -7.2608247 -15.198722 -1.0186692 11.885666 5.0995 8.023073 -1.025404 16.475033 2.1199994 -7.4440737 -17.445557 0.77455556 -3.360657 2.994564 7.4399548	Cyclolaudenol is a pentacyclic triterpenoid that is (24S)-methyl-9beta,19-cyclolanost-25-ene which carries a hydroxy group at position 3beta. It is isolated from several plant species inclduing Turraeanthus and Tillandsia. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.
151001	-0.8785522 3.3365757 -2.1320841 -2.4969447 1.5854864 -5.5792127 -3.1376371 2.65384 -2.8769238 1.5325439 2.9562845 -5.764434 0.79709333 2.1782935 0.37182918 -1.6501255 -0.077806376 -0.05036577 -7.005923 2.8029077 -3.8786554 -2.746201 -1.446448 -3.975487 0.35635436 0.6836439 -0.7758884 2.4806142 -2.2319384 -3.5794792 -0.35441867 -1.045811 2.5133874 2.3592186 0.5430243 2.7790363 0.026268542 1.9578656 1.1471682 2.0061786 -2.0320892 1.2740867 0.8272035 -1.7464708 -3.850442 -0.7864324 2.4755456 -0.62119687 -1.8946589 2.4727468 3.079368 1.1790105 0.3329633 1.7886497 -0.32401085 -0.33726418 -0.95376337 -2.5788195 -1.7885073 -1.639379 -1.1523659 -1.3548677 1.7795013 2.0843644 -2.7115836 2.630554 0.8006599 1.1284175 -1.2361107 2.5167491 0.94732493 2.1540403 -2.338693 0.123407796 -1.7025433 -0.37568516 -1.7487428 2.4247072 2.361028 4.6455097 -0.8541727 -2.670194 0.38940254 1.0651274 0.44944477 -1.3676631 0.59782517 1.1176231 3.2416544 -0.902807 -0.8583702 -2.7149458 -0.98378074 1.1573958 -0.06540134 0.60411286 0.5731822 -0.9500143 -4.735214 -0.046892583 0.32086027 -0.15134692 -2.708053 -1.908793 1.6240405 -0.3683714 0.9573488 -1.3041077 0.78878605 0.38104856 -2.3466642 -2.907737 -3.2747467 -1.0684816 3.2110815 -1.3502622 4.1014514 1.3796581 1.4580234 3.3637438 0.15683725 -0.91997385 -4.647463 -0.4060626 3.1900434 -2.3505485 3.506607 4.90409 -0.06585804 -0.25945166 4.770851 1.5752205 -3.3134441 1.8888793 4.0050273 0.56868523 -1.9296527 -1.2776523 3.832055 0.5498311 -0.08190568 0.03549089 1.0532236 2.5801365 7.063969 -4.5818944 -1.6184837 2.7487543 -4.1475616 1.6257675 5.2395964 -2.806687 -5.6641145 0.4806702 -1.7444184 1.6275048 3.9169555 1.6447937 1.284064 -3.191126 -1.3734958 -0.87636715 -1.7052202 -2.9097304 2.9238846 -3.4542882 7.862092 2.4402719 -1.0226343 -1.5425093 -0.69292843 0.25264353 3.714512 -0.53485703 1.2971646 -1.759825 6.2307534 0.33626086 -3.9563396 -3.1695845 4.518535 -1.7670882 -4.071303 -1.714631 4.3990207 2.370013 -3.3320048 -0.20346437 1.4384612 0.69655603 5.803633 0.6027742 0.8409195 -2.6232283 -3.3644004 0.56168175 0.70221114 0.82503587 0.35847667 -2.3674276 -2.3485327 -5.060374 0.5627026 0.65758365 1.0919886 0.36362162 1.6350907 -1.2073352 4.7885313 1.8970563 -0.3234767 4.07846 0.93955475 1.7705349 2.5539048 1.7121983 -2.794587 2.0639806 1.258538 -1.9892079 -0.036173712 -4.316557 -4.435899 0.7529695 -5.987311 0.4872284 0.8347386 -1.3810837 -1.5023758 -0.0021356195 0.9402856 6.2638273 -1.122875 -1.7783585 -0.88583255 1.2667621 0.6605432 -0.30835485 1.1747081 -0.6681398 0.73335934 -1.8806655 -0.5633632 0.97292364 -0.703452 -3.3000233 0.7959247 -1.0752178 -2.3055356 1.5867946 2.1226585 3.5203395 0.36619413 1.2249205 -2.6044674 1.0690573 3.0160549 -3.7025158 0.632409 -2.5995588 -0.4546868 -2.518706 -2.080229 1.859435 -1.3165227 -0.7665663 1.5149658 1.3136755 1.471598 1.440944 -0.6997208 0.63952065 1.0330206 3.4097006 6.0182056 -2.5139523 1.5209671 1.8670735 -0.6531744 -0.45616445 -3.6239014 -4.4617186 -1.0703499 3.7634182 3.2275422 -2.710509 2.7616768 0.6196755 2.488732 -1.18621 3.996073 -0.9366743 3.4656923 -2.2801864 -0.25684848 -3.2446916 1.2471014 0.64839417 0.65962005 2.0588167	4-amino-L-phenylalanine is the L-enantiomer of 4-aminophenylalanine. It is an enantiomer of a 4-amino-D-phenylalanine. It is a tautomer of a 4-amino-L-phenylalanine zwitterion.
953	0.6382398 4.6829705 -1.1988355 -1.3773557 0.61946905 -5.150725 1.295295 3.4087794 0.16521074 1.4767953 2.3081458 -4.544531 -0.7797706 1.0227448 -0.92277133 -1.4148116 0.167252 0.018053673 -6.667997 4.1794386 -3.811831 -4.521889 -3.8436975 -2.8104734 -3.2918172 1.4339532 -0.10976291 1.9861916 -2.059441 -2.7448587 -0.517868 0.24826626 1.7133296 3.1326249 3.9200985 2.4279172 -0.18664254 3.881858 -0.40565535 1.2943621 -2.4466057 1.0268018 -1.634901 -1.8663286 -5.2563143 1.1522013 0.8500981 0.3088804 -1.4177958 1.6209204 3.5759704 0.0018355548 0.65660584 1.811369 3.3136196 -0.8822712 -0.24200304 -0.25794864 -1.520114 -3.0670788 -0.16983643 -3.4810555 4.124366 5.6016984 -1.9333519 2.39806 1.0651771 0.23222825 1.0898827 1.5680201 0.9518812 2.9209406 -4.4080515 1.3885539 -0.8512364 0.55813885 -2.9816914 2.3507688 -0.18780786 2.3233056 -2.4104652 -2.1581938 -0.5870911 0.863477 0.059754997 -1.6596762 2.2408733 2.1222024 3.9853477 -0.6086465 -1.3330233 -0.09257236 0.90291023 0.66148186 -1.475907 0.78422344 3.059281 -1.9713404 0.5951071 0.742555 3.620156 2.7166588 -3.0812738 -2.1682003 -1.7377849 -1.4401548 0.13183087 0.2483411 0.94528323 2.9422104 -2.8572977 -1.5731395 -2.5049198 0.4984755 2.0702548 -0.9862823 0.69785374 0.54932857 1.9306489 2.9706314 2.1985395 1.043157 -6.9158015 0.19118582 0.6275886 -2.8809998 5.217379 4.506107 -1.5903703 1.654849 4.0863853 0.93917024 -3.3676388 3.395518 5.6614757 -0.22826031 2.1204417 0.4910611 7.0947895 0.8949237 -0.4155648 0.68076223 -0.06612486 2.8759236 6.2143555 -5.4573665 -2.175031 5.5556517 -3.6979454 2.1178293 3.4380484 0.0026188195 -4.8164763 0.43262345 -0.8743737 3.1066215 5.5212865 4.5057807 4.254896 -1.4725374 -3.4319508 0.33594158 -3.8400397 -1.6981457 1.2308784 -3.4764538 7.000922 1.6303935 -2.7779238 -0.09920237 1.6948411 3.6559618 2.8192542 -1.1732631 -1.0347283 -1.4929191 7.720795 2.7930093 -1.247891 -3.4054394 0.6057979 -1.3952122 -3.5281837 -0.44530293 3.897512 2.264465 0.5840345 -1.4177756 1.8204473 0.5443362 3.2730894 4.3876257 2.0937698 -2.506453 -1.421281 2.2350135 1.7564225 0.6851599 -1.3599677 -1.4238037 -4.839803 -1.3712571 3.0211167 2.345262 1.6268487 0.1495068 0.74901444 0.5538681 2.5149553 3.5641282 0.9268498 0.13831823 -1.0311484 -0.849662 0.8131788 1.1315062 -2.4524956 1.9430339 4.8878617 -0.012023836 -2.8334901 0.19448215 -1.9129542 2.7881017 -4.7270403 -1.8586353 -3.2220623 1.0813667 -2.1972818 1.2820064 0.13753614 3.3142676 -2.7556844 -0.42696607 -0.6235013 -0.17298158 3.34134 -1.1106821 -1.4843397 -1.4488926 0.7891474 0.3575564 0.001745455 -0.74939406 2.493932 -1.823664 -1.7296554 -1.6939336 -0.2982245 -0.04238782 2.5679743 1.0494068 -0.2137185 1.4200555 -0.86197305 1.2898586 1.5579017 -4.925111 -0.14951017 0.73488975 -0.7735915 -2.5181723 -0.03060466 -0.640767 3.0745435 -0.7439453 3.2542946 -0.51322913 1.2498686 -2.6544785 -1.3674414 1.2964172 2.7803805 -1.7132287 4.34224 2.7950969 -1.4454907 -4.1854315 -0.467886 -0.5460144 -0.2134455 -2.3787234 -1.5644828 -0.34510624 2.9431267 -3.4381618 1.431194 -0.3070932 2.1277628 -0.804787 3.3450525 -2.8394344 2.1595817 -2.129378 -0.078624964 -3.0453362 -1.2390952 1.4902265 3.057485 2.871176	O-phosphorylhomoserine is an O-phosphoamino acid in which the amino acid specified is homoserine. It is a homoserine derivative and an O-phosphoamino acid.
5505	-0.764006 2.8830714 -1.947932 -4.3228846 2.4464226 -5.1576333 -4.274128 4.1180797 -4.0824847 2.963276 6.499678 -5.5067782 2.0856442 1.3259921 2.52102 -4.343268 0.18420711 -0.47302425 -7.399353 2.9852297 -5.8211985 -2.9741216 0.33375552 -6.6485476 0.501559 0.3085481 2.5314715 4.729366 -5.299684 -4.7579308 -1.195411 -1.9964423 0.19803333 6.252292 -0.16945095 5.9531226 0.5593052 4.6429367 0.21888508 2.6205559 -1.8020437 0.15218627 1.7936553 -1.3170488 -4.583589 -1.6577216 5.446366 -2.6591876 -1.9176856 5.318019 4.610416 2.6776278 3.9769573 3.5650814 0.25235164 -0.45971873 -0.86172146 -1.0788144 -2.9751627 -1.7975751 1.6126918 -0.8740947 1.3012462 1.3493336 -2.7886267 2.2709777 0.9045304 0.9062239 -0.34950843 1.7148018 1.6365546 -0.19903937 -3.1031213 1.0739994 -2.4741929 -0.8371383 -4.459124 3.4840662 5.7297564 6.24812 -0.16954106 -3.030437 -0.46487144 3.1372516 -0.20490874 -1.3439449 -1.5299913 0.95391464 6.6523705 -1.7899911 -1.5414712 -1.5904374 -1.3147433 3.3627675 0.69841313 1.2400815 4.392116 -1.6024019 -3.211205 2.9055877 -2.4371722 -0.72494376 -5.0223403 0.766781 0.8447553 0.5068728 -1.1722051 -3.859362 1.108476 4.1031084 -6.9155073 -1.2899905 -3.0962765 -2.9933746 2.731277 -1.2320306 3.2605708 3.276746 -1.1896157 7.290746 3.322856 -1.4504497 -3.123768 -3.5443988 5.0629635 -4.6710854 6.317188 2.507552 0.71571 4.333133 6.675597 -0.5171468 -4.8185797 4.497961 3.6201093 -0.102792524 0.29922998 -2.8171077 4.8064647 4.440502 -2.4656024 -1.6984749 -0.9964194 1.8641987 8.002668 -6.376248 -3.1525974 4.2883267 -5.1372356 0.28434053 5.4056005 -3.8342931 -3.6461148 1.3856803 -1.2979169 -1.5701759 3.2299526 0.91099846 3.3226845 -4.338833 -3.242426 -1.3325547 -5.8057604 -1.4807237 5.4497824 -3.0020218 6.2289114 4.5213223 -5.5377884 -1.6569321 1.679631 1.3693897 3.415546 1.1032847 0.854965 -1.411555 6.458766 4.1647983 -5.372599 -3.658987 5.2717466 2.5666773 -2.851222 1.5452061 3.0707555 3.177464 -3.4442506 1.9344695 -0.011026926 1.7364479 5.461339 2.3607397 0.6487821 -0.2780896 -2.211596 -2.7751915 2.8097415 0.8330502 0.543432 -1.2458055 -1.9423127 -8.411105 2.4397807 4.7941456 -1.2510532 1.6513162 1.392298 0.4159826 4.9031596 4.9487977 -2.9211478 4.1134243 1.7597324 0.73604345 3.3714156 2.3364947 -3.2332668 0.66210717 -0.7958782 -1.5776753 -0.54444903 -2.1753345 -7.6253676 0.5475372 -5.3447933 -0.11740391 3.4085474 0.38437867 1.0420794 0.24190754 0.08251001 7.434071 -1.4835391 -3.3241768 -0.218583 2.0523841 1.3489163 0.4007989 -0.39886475 0.1619384 1.2515213 -1.0348957 -0.44894707 -0.40852088 -1.7307553 -1.1377672 5.471773 -1.8898381 -4.026299 2.2171361 2.11203 3.994986 3.5461547 -0.4341873 -5.4944825 -1.1100483 3.4160912 -1.5892123 0.32315284 -4.3902683 1.4508425 -3.0354238 -2.4592714 1.9285399 -1.7774991 -0.7258203 0.16847831 2.5578175 2.2980537 2.7043185 0.9048127 -2.1290996 2.2117968 5.6277075 6.3610983 -4.5224752 0.67291653 2.662359 3.5942864 -0.50902724 -6.1334834 -3.6875722 -2.228442 5.5993595 5.9851775 -1.8960029 4.391432 -0.53691965 4.771279 -0.476499 6.7585063 -1.1541182 5.1654453 -1.9089885 0.06692502 -5.426772 0.9597287 2.5696757 2.5277295 2.9966965	Tolbutamide is an N-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position. It has a role as a hypoglycemic agent, a potassium channel blocker, a human metabolite and an insulin secretagogue.
86289401	-0.7299261 2.2125921 0.45446256 -2.0705965 -0.15983361 -3.4340549 -2.0529382 2.7051427 -0.1301412 1.0398414 1.1427777 -2.9034297 1.6371132 2.8086276 0.93174446 -1.6190574 0.67231876 1.2208061 -4.80697 1.744675 -3.3224106 -2.3765767 -2.676512 -3.5701606 -1.0240691 1.1283638 0.62059236 2.7644625 -1.5120574 -2.4392502 -1.3958344 -1.6952909 1.6202433 2.0693433 2.1461103 1.4272491 0.8537022 2.6375582 0.67246157 1.9226844 -1.1553875 -1.7757602 -0.37912554 -1.4534699 -2.7541072 0.2798486 1.3533751 0.036587268 -0.2463971 1.4179659 2.6131892 0.040096015 2.2589514 3.0958598 0.7227276 -1.0644431 0.33290648 -2.5993338 -1.9806273 -1.105306 -1.2368119 -1.301689 0.5001932 1.4165509 -0.8745824 0.17228934 -0.20903435 0.45937753 0.9106503 0.12601739 1.213827 1.7029158 -2.7088776 -2.0076272 -2.2811596 -0.7172416 -2.6827135 1.0818352 1.484957 3.2496426 0.28243202 -2.278007 0.65795195 1.5089602 -0.5345377 0.68823355 1.4384857 1.1950136 0.88423014 -1.0848039 -1.8475101 0.8776973 0.18851629 -0.19811513 -1.00967 1.1840557 0.27407876 0.031393774 -1.9181606 -0.84109896 0.48968738 -1.1874459 -3.269326 -1.9715282 0.3630398 -0.6139117 1.7040011 -1.6260717 0.51929235 1.25612 -0.6962141 -1.404367 -2.6421328 -0.8556347 2.4444385 -1.7573628 2.7115462 -0.28315744 2.5112593 3.2882895 3.4439242 -0.77044386 -4.1968336 -0.8094522 2.5269432 -2.8917768 3.9351063 1.914176 0.94169873 2.0007935 3.499958 -0.9644828 -3.6577282 0.76207787 5.3499637 1.6878375 0.62292033 -2.2947538 6.358521 3.9441752 -1.0601177 -0.6805072 0.7544632 4.3689837 3.9513922 -4.1013494 -0.6268247 2.0237234 -3.962434 1.5097786 2.095825 1.0094094 -7.69454 -0.9220524 -0.7262511 -0.7296345 4.5148573 1.7520676 2.7201993 -2.7397487 -2.7749743 2.4146383 -1.9998109 -2.8575747 2.231858 -4.526525 3.2641287 1.7049849 -0.65951383 0.507978 -1.0681348 0.33115706 2.5211813 -1.2949561 1.0428761 -0.93062085 1.6696262 1.0185492 0.089461446 -1.1040515 3.3968587 -1.5627066 -1.6351566 -0.7903724 3.9943814 -2.2361302 -2.4889336 2.370231 -0.10616383 1.1030561 6.3971987 3.395144 -0.8042566 -0.85984504 -3.7830124 0.7422465 0.7199584 -0.23170689 0.00305444 -2.0551925 -0.27512735 -3.1379898 2.7609 2.5193412 -1.419805 0.32800132 1.1767356 -0.23842958 3.0434773 2.4943266 -0.020690244 3.0140216 1.6553018 0.288526 3.253053 0.013023272 -1.6128013 0.5953548 0.458898 -0.30850852 0.5853728 -3.0041304 -2.6440601 1.0398314 -4.908282 -1.1793019 1.776895 -1.6972419 -0.4910568 -2.4213624 -1.311251 1.5772673 -0.7806787 -1.9553385 0.92921746 0.22123954 2.5068378 -0.49791038 1.1501969 0.35089073 1.9362285 -2.505091 -2.7452443 -1.0554937 2.318384 -1.6788676 0.9235885 1.1032306 -0.39795762 0.72850555 3.6060588 1.6703163 -0.34374782 1.1390433 -1.4616076 0.45831573 2.9835038 -4.9836407 -0.2017265 -2.635979 0.100965574 -2.8683407 -1.3866241 1.08231 -2.2754424 1.2928029 0.52324855 0.30396345 1.8378632 -0.0077150105 -0.80436563 1.3310516 2.7604644 4.3550577 3.2409306 -0.94103026 2.4943576 0.4384234 -1.5748926 -1.9248214 -1.9742147 -1.313472 -2.1206925 -0.52176106 3.0114923 -2.6220677 0.7694303 -0.6400591 2.363798 -1.7410059 3.9037347 0.9878001 2.2208045 -1.334728 -0.1505671 -1.9923604 0.3217283 -0.15633881 2.7452526 1.3555794	3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-) is a monocarboxylic acid anion that is the conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It is a conjugate acid of a 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide.
5281236	14.832357 11.266112 0.043040663 -11.790261 -11.909483 -7.3427362 -15.827326 1.1034194 -10.89395 14.517887 28.841784 -12.629445 14.198538 18.351507 9.155934 -11.92095 18.800913 -0.43413144 -19.92184 6.4122705 0.03680709 -13.286345 -7.5444374 -10.411844 -14.888879 1.2394915 13.172723 30.560024 -5.548046 -16.656122 -2.048504 3.5463467 -4.57881 7.9149184 24.480814 8.447901 7.05074 -0.14540806 2.819347 1.1621794 3.9798484 0.8014893 9.665781 -9.823096 -0.21230131 6.8198595 0.39761233 -5.9796257 -0.60093075 -4.800134 14.257162 -0.8447311 -0.81525826 5.7419844 -1.6695944 4.7211957 -6.152184 5.021618 1.9621081 -4.0815783 9.598497 -1.3285339 -6.533364 13.861883 -4.508522 4.4220085 4.4815555 6.558188 6.9657617 -13.980015 11.71267 -1.0116216 -19.584965 -5.668853 -3.4818306 -4.8996263 -13.406942 16.513235 12.727764 12.285917 -6.275261 -1.5440593 -0.45444572 18.548761 1.2377319 -3.776747 -10.733253 -12.063788 16.5639 -7.731984 1.8691059 -1.0046011 7.547526 4.4929185 -2.7968807 6.281318 0.7702832 0.7354182 -8.962831 1.0858201 8.112201 -16.916878 -9.748512 -1.0753297 -0.5581957 9.972122 -5.2012863 -7.6061487 3.7179198 5.4815426 -6.0257506 6.6706023 -16.299278 -15.225593 4.355931 -9.06001 -7.129706 8.129554 7.9976816 19.68903 11.671382 -2.3863451 14.371925 -0.23995091 12.857726 -23.016962 15.265598 6.4066076 -3.8663611 13.355763 3.1133873 -3.0396056 -19.186995 4.9100323 12.830895 -1.1490119 0.69830054 -1.5153062 22.320547 19.220505 -3.3815072 0.55044645 1.1729517 9.06893 7.3699226 -28.081825 -14.162651 9.7287655 -6.2488847 -8.299249 -12.218255 -3.2415495 -18.314438 8.493444 10.941807 -11.522493 -5.42175 11.19649 15.479637 -11.238499 -9.453977 13.345951 -0.60915756 -8.5350485 2.825412 4.254829 4.1433415 17.558617 -7.8858647 -2.8949568 -0.9003264 18.852549 -2.882719 8.985678 -8.722649 0.53007215 7.590498 8.860799 -2.2569082 1.8672733 3.3759503 -0.66717196 -16.545208 -4.227192 0.6557861 -1.485817 -18.300398 5.4415965 -5.4371386 0.06129273 9.761556 12.564162 9.845168 -8.92315 12.130965 8.253331 17.837656 -10.163481 9.650205 7.2685084 10.049785 3.9666014 2.189393 6.835058 -4.2689266 -1.2073973 8.08604 -11.471074 11.029339 -4.1639876 -1.3286505 8.468035 8.028374 -4.896849 11.138832 -5.6932316 5.5928764 -8.33627 1.8094745 4.2271028 6.4925876 6.095395 -12.723638 0.55238986 -8.153035 4.384698 0.7883898 0.27673388 3.288024 7.59344 0.751708 8.263612 5.005215 -10.797486 2.2327745 -6.414554 -3.9306483 -10.409292 -6.83044 -18.701536 -7.860824 0.0015658139 -5.373461 -4.9820795 -6.98265 8.307965 -3.7860193 6.70651 -7.5612936 5.5171084 3.0953372 6.4215937 1.6548901 0.36024314 -0.46023548 -2.6528127 10.937051 0.278239 -1.8825555 -9.494399 -4.0904183 -6.5436125 -14.248158 -0.6867478 -11.016258 8.683549 12.845933 3.5650275 7.770777 -2.5092225 -3.7352066 -6.3596926 1.6473228 12.329951 -7.6180644 3.1866994 0.27496073 14.267088 3.091917 -5.7269044 -22.075241 13.740415 -6.430625 1.8627105 1.87741 1.3501565 -5.554448 3.1544294 11.205323 12.911463 5.872836 5.5868936 5.637036 4.665577 -6.5971785 -9.868097 -0.053904578 5.055028 3.2903728 6.855226	Echinenone is a carotenone that is beta-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates. It has a role as a bacterial metabolite, a marine metabolite, an animal metabolite and a cofactor. It derives from a hydride of a beta-carotene.
6971050	-0.08494022 1.4527187 1.2715851 -2.412974 -2.7058682 -4.173085 -0.53595984 0.34180218 -1.1869054 0.49421442 2.9639747 -2.9242234 -0.1516262 -0.8426229 -1.3165398 -1.1580013 -2.7832446 -0.394178 -2.5312521 0.8360162 -4.342387 -3.0869775 -2.3023808 -2.4171934 -1.49146 1.5658033 1.0855229 1.1808062 -0.19891466 -1.964585 0.26402783 -3.6157565 -0.7175765 1.9615568 2.5667474 1.526319 -0.64111406 0.96686894 -0.033457864 3.5018687 -1.5342057 -2.1763828 -1.1648006 -0.478084 -1.478926 1.0543239 0.8665613 0.67550844 -1.5967647 1.9810843 4.2203026 0.14276765 0.9870423 1.6261437 1.4833598 0.1253629 2.3665104 0.45225495 -1.2055998 -0.5434663 0.008937389 -1.8100861 1.2238654 1.850269 -1.5055169 0.9514992 2.317546 0.50481534 0.032648228 -0.3136971 0.42018726 2.6982737 -2.1151638 -1.7813965 -1.9376106 -0.22950575 -2.2257588 -0.2301242 -0.32179636 2.7845283 -1.6504602 -1.5688814 -0.57207084 1.6089338 1.2322348 -2.5708227 0.69041616 2.04964 0.8846272 1.5814188 -0.8372016 -0.7712608 -1.0043986 0.46133184 -1.9032923 2.486942 0.123478055 0.68962014 -1.92632 -0.36444646 1.4847524 -0.48088798 -1.5595769 -1.5302765 -0.021523349 -1.6599028 -1.3885784 0.10020125 -0.65653217 0.49669415 -0.58112454 -3.0991535 -1.64327 0.6798733 2.3954024 -0.27449027 0.31017378 0.72814566 2.071271 0.90467113 1.6656907 -0.22031221 -2.195009 -0.2437711 0.2215078 -2.1044648 3.1673238 3.604181 -0.5757002 -0.94490707 2.5513449 0.31953153 -2.455792 0.4690239 1.7165108 0.0027175285 0.27487332 -0.4727015 4.1327763 -0.85551 -0.56685734 -0.8320827 0.31872526 2.95696 2.7974155 -2.7906408 0.86685395 1.2733849 0.14384103 -0.045603827 -0.6290529 0.8066139 -4.054209 -0.044742554 1.7102481 -0.3100141 2.2989404 1.0416776 0.9825251 -0.57321006 -1.9399583 1.2373556 0.107167855 -2.560172 0.57112813 -2.774112 2.616878 0.8786925 -1.8099288 1.2326986 -0.9548283 2.8460047 0.27432117 -0.4772364 -0.40949816 -0.94191295 2.923515 2.6119475 -1.0921558 -4.2727327 1.7968699 0.2699127 -2.105682 0.9348234 0.9566341 -0.712218 -1.5490189 1.0321113 1.7182171 2.442038 2.1478932 3.6884143 0.16823708 -1.3945515 -1.6481143 0.4117164 1.1697055 1.0160651 0.5945022 -0.21699873 -1.3653238 1.2586758 0.99190205 1.8137273 -0.04269155 -0.3339114 1.7677299 0.2845233 1.4688921 1.2255676 0.9970647 -1.1155684 -0.7715016 0.9241698 0.6593965 1.1967299 -1.9620905 -0.09543772 1.0429244 0.35670906 0.3486259 0.44277465 -0.54760915 0.7460473 -3.2322083 -0.77084816 -0.7666489 0.27066457 -2.5881815 2.3793848 -0.26992863 2.4779365 -1.6748794 -0.43524557 3.1576674 -1.5082614 1.1293979 -0.6255331 -0.2700937 0.30181634 0.7475343 0.7334028 -0.34228763 -0.79223466 1.7426337 -1.3964312 -1.8130453 0.9540804 -2.6255007 0.60131824 2.625954 1.1344703 -0.10036607 2.46949 -0.3871172 -0.08006272 1.4053376 -2.1646276 1.4818097 0.6007675 0.9938488 -0.97311026 0.3220364 0.06915019 0.28292787 1.6433444 1.7657329 0.5548912 3.5185814 -1.0232964 0.09544128 -0.14581019 0.28347844 1.4821208 3.5446403 -0.15579833 1.7513491 -0.0960532 -1.9958036 -1.2638274 -0.88331586 0.15049508 -1.7443135 0.7750051 3.1340246 -0.19197904 -1.3738847 0.99847656 1.6550003 -0.065178834 4.5435605 0.49402976 2.0329094 -3.7376418 -1.4935181 -3.2125266 -2.1618712 -0.22230998 2.544507 0.47873104	D-allothreonine zwitterion is a D-alpha-amino acid zwitterion that is D-allothreonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-allothreonine.
11067734	-1.3520074 4.2515454 -2.5917058 1.5218778 -2.1007478 -2.4649286 -5.2961416 0.5549874 -0.8400218 5.5657825 5.2384653 -4.118324 2.1275902 8.978066 4.5847225 0.1225881 9.383556 -0.10305231 -11.086986 4.888612 -2.8170009 -4.3224974 -3.0271118 -2.397484 -4.186534 -0.42347714 -1.7486315 9.573761 -1.9753882 -5.3226466 -2.015856 -1.1327163 1.3765749 4.80937 6.2547984 0.091570884 0.071011335 5.5642004 -2.0210836 -1.132348 -2.6478183 0.5913342 5.2771077 -3.8202302 -1.3613938 -4.620021 3.4385998 -3.0480263 -0.84856266 2.5349429 5.526082 -5.03852 6.9884405 1.518372 1.4683301 4.0444226 -5.3432307 0.7944715 -4.4315844 -0.88136494 1.6754727 -0.06944393 -3.7205617 8.681891 -2.538698 -0.6750976 -0.17217347 3.9950426 0.7657178 -2.19844 -2.8878815 4.8731723 -5.6493425 -0.37338936 1.4511472 -1.932535 -5.0033965 5.3479958 6.175786 8.393398 1.4339486 0.7220886 -0.06166339 6.410309 -2.4456697 -3.8872263 2.619534 -4.4657454 6.00374 -2.1159296 0.70492405 -0.5430194 -1.6855161 0.8132625 -1.3926636 2.5244646 -0.09351969 1.0123183 -6.1014047 -3.106443 1.7401668 -6.5915656 -6.810041 0.24555671 6.1578493 3.4485235 0.31830302 -7.25655 -1.8692317 5.807396 -3.461516 -0.5939119 0.28382903 -3.9979815 5.8725333 -5.204304 2.0665112 -1.8539263 3.7870452 6.7086926 2.1873343 -0.21526517 -3.953945 -0.87962294 7.689687 -9.239056 6.487429 1.2987221 -1.0744596 5.3686686 3.416119 -3.5881188 -7.710865 1.9238819 7.7760077 3.1320293 0.9928935 -3.1065817 4.415807 8.491112 -5.2954774 0.01076635 2.312174 3.4495473 6.9965606 -4.3611765 -4.920207 3.0260258 -8.19039 1.9315969 1.0229363 -2.2649045 -11.840543 1.2978463 2.6201866 -1.6367539 3.9546402 2.3844244 2.9010603 -5.799306 -1.4835742 4.133743 -2.3635547 -2.6201599 -2.753172 -1.8532016 8.547797 4.4366655 -5.058578 -3.875751 -3.4935052 2.3593032 2.0792892 -2.425108 1.6835345 -4.1805453 0.7215653 1.8689649 -0.73461115 1.1818334 3.1812057 1.6073573 -4.576974 -4.028743 6.50435 -3.0372396 -12.13171 2.070233 2.1645758 0.892786 10.74646 3.3415537 -0.7549491 -2.707403 -0.64507794 1.6746784 7.5848975 -2.6555831 2.2278087 1.5233939 4.54708 -6.2545986 5.5102267 3.703018 1.1427265 1.3738801 2.2307673 -2.7518823 5.503063 4.5482697 -2.9067326 8.597153 -0.6382894 -5.9507833 6.5892572 1.0684149 -0.24996756 1.0975107 -0.458613 -0.4609766 3.9273987 -8.24555 -2.2584336 -1.3937656 -6.5988135 -3.3475575 -0.045358438 -4.5409393 3.8936203 1.504019 1.7913179 5.958389 5.0347414 -2.7114308 0.09367193 1.2284635 1.827925 -0.36119395 -2.5327966 -4.963336 0.18012898 -4.5535893 -3.4575024 0.35920084 -4.8519063 -3.3177512 1.6129389 2.991529 -3.4996479 -0.7145624 1.5215181 5.0885816 -0.18906787 1.3945061 -1.2958084 3.7431328 5.84345 -8.151426 1.576958 -1.9882816 -3.206981 0.06414162 -6.867483 -2.118715 -8.741449 -2.9102652 2.2327013 0.31993848 3.6900566 0.47754872 0.6097779 -3.4767997 -1.0751346 11.386743 7.979404 -5.374005 4.2719007 8.419993 -0.8805876 -6.240216 -10.658189 -7.8792863 -6.2540793 4.8616304 1.6263666 -6.192816 -5.0138288 0.2740513 7.992463 1.688331 3.3477385 0.35795793 10.796453 0.8295067 0.2718028 -3.2648957 2.6295445 0.69584215 3.264478 4.0133195	Hapalindole G is a hapalindole that is hapalindole U in which the pro-R hydrogen at position 8 has been replaced by a chlorine. It is produced by the cyanobacterium Fischerella ambigua. It is an isocyanide, an organic heterotetracyclic compound, an organochlorine compound and a hapalindole.
71296164	-0.33213276 10.472261 -0.5927528 2.2968946 1.388263 -20.076197 -2.448497 0.09418802 10.414993 4.937503 -1.9026396 -6.7760477 -10.955028 8.465323 2.5280945 -0.40979886 6.2044353 -7.0810676 -27.760681 12.609109 -6.5536265 -15.964679 -11.468254 -4.3001037 -10.3056345 5.495315 -0.44017416 7.1360846 1.3208587 -5.2339387 2.9436674 -1.028465 4.7681775 11.911558 20.16678 -2.7199774 -8.771195 9.764468 -0.24756691 -0.78544116 -12.444437 4.468235 -0.49587512 1.9585458 -4.8636246 -1.4622517 -2.411583 6.9863405 -2.305236 20.590511 6.1526628 -4.887195 9.646821 0.5708365 13.428752 1.0013263 -5.5285373 7.939712 -6.182489 -4.4897337 3.0205371 -6.51416 1.4572681 9.038237 -7.412948 -0.9974104 4.594329 8.752259 -2.9198172 -5.7369614 0.68055224 7.570811 -11.674641 2.831979 1.157807 -7.369446 -15.936909 13.853755 1.7978821 5.4696355 -10.653668 -7.8663635 -3.9072847 5.538632 4.710516 -3.8654325 9.291412 1.2366663 11.407067 -5.664729 -0.8607396 -0.9554937 -3.0976985 3.4088933 -4.723493 -4.6166253 7.305289 1.099882 0.2584861 -3.565718 11.916864 -1.193129 -14.289407 0.9358983 13.414715 2.6173644 1.6153255 0.24934235 0.17309608 4.9651747 -7.7226243 5.207389 4.037017 -1.581823 18.641323 -11.558438 -1.624455 4.2246213 11.8720875 9.251515 8.35955 1.4822819 -16.891268 -2.9074016 6.372223 -19.636667 19.74873 7.4401383 -13.774759 7.4522433 3.9877987 3.2966614 -11.518564 17.136267 25.012865 3.9146955 7.250105 -2.3873699 12.382119 13.972218 -5.258826 -0.98451334 2.9869666 4.1393895 21.575228 -3.687117 -10.179754 19.854588 -14.64877 2.6429846 11.537854 5.4175024 -8.318315 2.3964942 -2.2030892 7.42163 22.674358 9.473024 16.527334 -5.771599 -17.085814 -0.40136907 -10.302412 0.29617837 4.52725 -4.2914624 29.972464 7.8437624 -10.52739 -3.4882455 6.7390566 9.997466 9.085752 -4.5153227 -1.9350219 0.21589978 10.731416 10.869106 -1.9112595 -1.3029866 -12.2089405 2.5002143 -10.4321785 -3.7503495 3.3611794 -3.7552989 5.6226654 -11.728287 6.723822 -1.9074941 6.373536 5.3847666 2.2864351 6.275334 -1.4147985 9.33639 0.7394843 0.4880558 1.8119881 2.387341 0.10411705 -5.292841 6.5347424 12.062324 8.239568 0.30620018 -2.56723 0.12509996 0.14265528 8.091875 2.3866656 -0.7477524 -7.26536 -3.7700517 -5.022445 9.9347315 -0.12246918 0.249149 2.9714704 -6.8679037 -2.2448192 -6.5244737 0.79734176 11.115038 -5.8745365 -13.179247 -13.310199 -2.5036385 3.9386165 4.5878677 0.23467688 3.427567 4.394327 4.269224 -3.2340646 3.6610813 13.222612 -0.65526414 -10.253266 -5.642926 -5.4390073 -4.127947 -1.612713 0.8703052 6.846142 0.3440153 0.7339327 -6.82573 -1.3768955 -3.9331748 3.9892209 2.3683758 -7.6075583 8.642784 7.314241 10.4832945 0.35717252 -19.25964 -3.7924523 4.8768177 -8.328162 -4.879287 0.51529646 -2.5104053 3.6989517 -6.1810346 9.053378 6.593474 9.256182 0.40022022 0.3163212 1.4621749 0.53120345 -1.6868614 15.664341 12.159436 0.29779458 -8.291337 6.6535754 6.4374003 2.195217 -8.803666 2.9683359 1.1041284 8.57226 -12.7129 -7.0211334 -2.974218 10.292448 2.8049688 2.952461 -9.521929 18.590345 -0.7762353 3.935723 -16.719429 0.78984 -3.9528503 4.482364 4.202958	2'-oxokanamycin is a kanamycin obtained by dehydrogenation at position 2' of kanamycin A. It derives from a kanamycin A. It is a conjugate base of a 2'-oxokanamycin(4+).
9914412	-0.68995816 10.815427 -2.5556605 -7.776637 4.731171 -9.142514 -15.551055 7.3557444 -7.596452 5.17188 11.877895 -10.437569 -1.604115 12.260531 6.9788632 -3.1424315 6.237395 3.1889958 -13.718434 8.811314 -10.147637 -0.7837073 -5.6256776 -12.93076 -1.2342293 -0.23946461 -0.9499051 15.153819 -4.4372478 -7.58748 2.278539 -1.436677 4.4363594 7.2614217 1.8026974 6.5985456 4.905742 9.209551 -0.28385228 -3.2765086 -6.7684717 2.6150095 2.8178487 -5.207096 -2.624789 -6.6336017 12.369343 -9.243307 -0.74519473 6.1308374 11.270327 -0.7339074 7.279145 3.890624 -2.9867272 -2.8802106 -3.154437 -4.7520146 -9.115149 -2.353109 1.6620322 -1.8152333 -2.0270674 5.9869056 -0.8844519 1.586098 -0.61671036 -1.9041507 0.024458513 4.594675 -0.06045476 0.44100094 -4.3039265 2.6164842 -4.793123 1.2222844 -6.015846 14.204501 10.744186 12.16381 -1.8115757 -7.9972243 1.8683369 3.7081711 -0.7686409 -4.3991904 1.2376627 -4.0479984 17.118084 -5.33028 -4.6514573 -9.611372 -1.3879861 1.0084357 0.6008153 3.1235313 -1.131579 -3.4415958 -8.857227 3.1130154 -3.4597268 -6.704967 -9.625278 -5.20271 4.256644 2.929248 1.3858166 -9.711001 2.8879979 7.971297 -7.5650964 -4.249011 -8.674261 -2.5546029 13.880889 -8.211633 3.4587586 4.786983 3.3255596 11.834091 5.1830425 -3.1047676 -9.826168 0.2605152 15.7182045 -13.336558 14.804412 11.115144 -1.2175486 4.608916 8.899594 0.06516942 -15.702387 9.05756 12.324434 5.064395 -3.9026446 -8.479032 4.5222073 9.477157 -3.0984921 -2.5139916 2.2363925 8.121682 13.344134 -11.10092 -5.19083 7.9635363 -12.946621 2.6430714 14.392398 -6.2813697 -14.124674 2.9494593 -3.5066447 -0.48032105 5.694027 1.35373 7.2589207 -11.469675 -5.1584406 -3.7849677 -12.086016 -5.3858495 9.396749 -8.210309 16.606989 8.471039 -4.980761 -4.3935623 -0.69838125 -5.010469 10.790758 -5.268721 6.9550896 -5.6101904 4.7108755 1.1619661 -11.520909 -1.2445312 12.088808 0.34846908 -5.761064 -0.5614437 9.089713 2.5301192 -8.286777 5.343524 -3.2537472 2.4836676 14.8837385 -5.849788 -1.2309296 -3.5280747 -9.102261 -3.6694229 1.2244018 -1.1376327 1.207976 -1.4954841 3.4065874 -12.178762 3.2603247 5.952029 1.1929556 4.2156014 1.2841473 -3.1559062 7.964201 7.045711 -2.9134114 9.831067 4.0526257 2.852512 9.708954 3.1359935 -3.1718943 2.6569288 -4.1112614 -2.147896 8.65321 -14.666314 -13.903509 -7.0342755 -11.972182 0.4604361 11.021176 -5.780632 1.2848284 -3.93956 -2.9111695 11.835699 2.141735 -5.472764 -2.070952 4.07733 -1.7584541 2.876951 1.7288698 -1.6557516 4.2879677 -10.129709 -7.579732 -1.4979551 -1.117539 -2.9850202 7.8216114 -0.47138408 -9.257961 4.46859 6.963385 9.291475 15.070124 -1.6018933 -10.470607 1.0047956 6.4705915 -9.6493435 -0.09746499 -13.447961 -3.828064 -5.4720573 -7.80398 8.222443 -9.1840925 -1.8064759 -7.5148625 2.040843 2.1662977 7.7077875 0.94590497 -2.5217981 3.7583802 10.2846155 20.921944 -9.23466 2.0620255 5.1909633 -1.1277704 0.09072472 -14.154671 -10.986579 -7.723639 9.747398 7.809436 -5.703237 6.661236 -4.312651 6.8224826 -4.768403 4.5140653 1.1332533 12.686769 -5.9253044 4.850298 -9.721936 0.932073 1.2912163 -0.28713045 8.181515	ZM447439 is a member of the class of quinazolines that is quinazoline which is substituted at positions 4, 6 and 7 by a (4-benzamidophenyl)nitrilo group, methoxy group and a 3-(morpholin-4-yl)propoxy group, respectively. It is an ATP-competitive inhibitor of Aurora A and Aurora B kinases with IC50 of 110 nM and 130 nM, respectively. It has a role as an Aurora kinase inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzamides, a member of quinazolines, an aromatic ether, a member of morpholines, a polyether, a secondary amino compound and a tertiary amino compound.
449688	-0.31341696 -0.388169 0.5857135 -0.79042906 3.1129098 -0.74956006 -0.14806302 -0.23572117 -1.6354239 1.2960043 2.2071738 -2.5281212 0.031071246 4.2526855 0.7067034 -1.6189523 -1.5238907 -0.68889165 -4.90737 0.9313259 -0.20962471 -3.164487 -1.0928487 -0.62142456 -1.9110024 2.2059238 -0.72977096 3.015889 -0.3174414 -3.2084208 -0.18698777 -1.8717723 -0.59667027 0.40359893 2.0246952 2.4074605 -1.1975037 4.6754637 0.47029835 1.3189478 -1.1415406 -1.3903397 -1.4510741 0.2294944 -3.0305798 1.9230127 2.1551607 -0.8003621 1.1822649 -0.017178401 0.83848065 -1.4047211 2.4497325 -1.6813607 1.8741733 -1.4937476 0.6691109 0.3579716 -0.523578 -2.2513695 0.14914675 -1.8878435 2.0940652 1.449471 -0.16852805 1.0608108 0.028504342 -0.53143054 0.08570343 -2.818068 -0.4573501 0.60796016 -0.98395 1.3416219 1.1148981 0.82445747 -2.5360115 1.3388633 0.41654217 1.7958646 -0.3331369 0.5528067 -0.5970511 1.2090354 0.10248289 -0.0548985 1.7737616 0.37373582 2.71428 0.4186745 -2.08041 0.32527784 2.2574797 -1.1553795 -0.94244075 1.4659961 1.2226263 1.4352975 0.5061008 1.4638691 0.49506658 0.3556714 0.37885323 0.4007261 -3.0159538 0.9142796 -0.19190457 -1.2675097 2.3835125 2.733829 -2.9987364 -0.27351874 -3.1757948 -1.6377251 2.7279813 3.0595264 0.03404354 1.8092059 -0.074782476 1.7203182 2.9116864 -0.110274255 -1.6225733 0.9664498 -0.26426855 -6.9031343 3.478321 3.8777547 -0.6902719 2.3484147 1.3483903 -2.0751579 -1.6015077 0.077908255 0.9320779 2.1976144 1.160488 -0.25027782 4.4011345 0.76422065 -2.7483032 2.067599 1.3044527 0.56282675 3.765215 -2.2591715 -0.12442523 2.5252426 -2.1928709 0.44803387 1.7309811 -0.860236 -4.753228 1.0911411 -1.6573919 2.0495677 -0.08368593 1.8776082 4.5088935 -0.22823273 -0.8396796 3.1690955 -1.643023 -2.144689 2.7736804 -0.46417367 0.45351666 3.4021683 0.70718086 2.3655467 3.2356825 3.9831574 0.8957376 2.0515108 0.25448585 0.6552165 5.594324 1.025087 -2.7086768 -2.531073 0.4321956 0.5170953 -2.085127 -3.9546926 2.0581515 0.27288297 -3.182722 1.5197128 -0.86509377 0.715174 4.046136 3.6792955 -0.39552757 -0.66882396 0.8321961 0.36729276 -0.5912884 1.930453 1.128779 0.75711846 -0.33700913 -0.66210747 0.21168655 -0.55676985 2.1135306 0.31384623 -0.006689992 -1.0799899 1.3282324 0.45130134 -0.8980371 0.49326375 -0.6407436 -1.0587009 -1.4020126 0.8020878 -0.4383406 2.1866777 2.0532703 -1.4602512 -0.29593882 1.5724676 -0.9126308 -0.06556931 -2.080619 -2.0235376 -1.80075 0.16681755 1.6760554 0.044430256 2.5825071 1.1517144 -0.51440316 -1.4508519 1.5443139 0.036216237 1.3279396 -0.17840856 -2.3933651 -0.20071205 -1.2617176 0.19433321 0.932586 -0.72582453 1.2201608 0.5724167 -0.5006804 0.7020442 -0.22155185 0.6396388 -0.27182937 3.1267765 1.1194975 0.8114357 0.5561982 -0.9055228 0.9315306 -0.39225027 -1.4681633 -1.9906299 1.2495537 -1.7703786 -1.1494179 -1.640701 3.1069682 0.971352 2.0635076 -1.6674309 1.8938056 0.22217982 -1.5537294 0.061301753 1.6379919 1.6611581 2.1699924 1.5876565 0.25968874 0.019969404 0.53521246 -2.3422043 -0.52244437 -0.76974124 -0.7159608 0.5517135 1.3873402 -0.030951977 1.6456007 0.14240453 0.70581234 0.58710504 2.303233 1.8617394 1.6929128 -1.4885062 1.8435868 -3.2965426 -1.9456005 3.244385 1.7864411 1.4070714	(11)C-choline is a choline in which one of the methyl carbons is replaced by an (11)C isotope. An intravenous radioactive diagnostic agent used (in the form of its chloride salt) as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive imaging agent and a radioactive tracer. It is a member of cholines and an (11)C-modified compound.
5460285	1.5608203 2.791833 2.0697372 -4.065291 -4.058441 -7.1180024 -0.7767449 2.4766922 -1.4928392 1.9727187 3.3326669 -4.1440277 -0.15812467 -2.0457377 -2.8389091 -3.1642 -2.1009803 -0.3725771 -3.6660948 1.775882 -6.5944533 -5.674284 -3.6701605 -5.2302656 -2.0985343 3.08672 2.8539724 2.6602015 -1.5389624 -5.013852 -3.0199199 -5.922951 -0.044074137 3.3267899 2.7822149 2.1672428 -0.7446355 3.8882682 -0.62688017 8.386668 -3.5731685 -2.0700333 0.7826761 -0.04953998 -3.4028971 2.3055918 -0.07136132 0.69832504 -3.6088972 1.8297167 5.9816384 0.9855939 1.8855186 3.8550687 3.9714508 0.3774362 2.6419733 -0.5969692 -1.4975225 0.18055975 0.25751752 -2.460601 0.79121524 1.931843 -1.1888145 1.7642456 3.406867 -0.170086 1.8646045 -1.1883093 2.7974446 4.095728 -4.077379 -1.7780712 -4.54994 -1.846058 -3.0870593 -1.1841935 -0.8314404 2.5666256 -3.1787724 -5.1293106 -1.6540405 0.94852847 1.6205695 -2.7250404 -0.56199527 5.634017 0.69034743 1.709034 -0.87012076 0.9564124 -1.3820257 1.8397461 -2.6592338 2.8648913 1.2114936 -0.9879328 -2.6953602 -0.13629739 2.9444895 -0.4204399 -3.3625872 -3.7049794 -3.117027 -1.4736259 -2.2186255 -1.0014389 -0.06610133 2.3596501 -1.596857 -2.5471175 -2.990648 0.8263066 2.959158 -0.3653707 1.9241738 0.10312942 3.057138 2.1093695 4.3209443 -1.3768276 -3.3532028 -2.0561388 -0.14657561 -2.926754 4.265854 6.485323 -0.13277926 -0.23355262 4.6134896 -0.29691833 -3.9732265 1.5215015 3.5273721 0.9467515 0.98223084 -1.0350316 8.149926 -1.4311981 -0.9235221 -0.5104234 0.45730767 5.429453 5.673191 -5.500176 0.4430021 2.2866938 1.0257968 0.81461143 -0.4303099 0.74532384 -5.20095 -1.7009917 1.6768454 0.37820095 5.3202906 1.8328043 2.9572089 0.41993037 -6.3247375 2.4043555 -0.21374238 -4.828574 0.89500666 -5.7893653 4.3246517 1.7711668 -3.8595757 2.5022652 -0.5836244 3.3187664 0.65854686 0.7752067 -0.04020614 -1.4432728 5.3616934 4.731054 -1.2658676 -6.9937797 4.5589333 -0.20117563 -4.258621 2.193317 1.3397307 -0.81240827 -3.0982375 1.7669147 2.2471797 4.003457 4.8986936 6.5436783 0.87818164 -0.8066493 -4.028257 1.200587 2.6163054 2.485458 -0.49781328 -2.6115808 -4.8612604 0.29675567 2.2560914 4.174295 -0.09868131 -1.8665341 2.4875383 1.692682 3.1337454 2.8082461 -0.08003289 -1.4014869 -0.61431885 -0.12004149 3.0215468 -0.09526026 -5.2326097 -2.6472383 2.5182145 0.73319906 -0.011394657 1.624648 -3.118159 2.662335 -7.0701756 -1.1716499 -0.1056739 1.6570193 -4.3084636 1.8030192 0.2479189 2.8989549 -3.470155 -1.6503325 3.062899 -1.1854652 4.0639586 -2.1633666 -0.6247586 0.12284159 2.4759593 0.20663679 -1.2704926 -1.3280903 3.5065687 -2.7087898 -0.4229922 2.14344 -2.4645452 0.37355804 5.0648503 2.2780454 -1.92194 3.2687986 -1.5499529 0.030178428 3.975092 -2.870667 0.66630536 -0.7921531 2.7602296 -3.500294 1.2960867 -0.84599566 -0.3876106 2.4751556 0.7980782 -0.3035605 4.4751077 -3.4595823 -0.888255 1.0055472 4.0649214 5.1568155 4.9317236 1.5570804 2.4396923 -2.088343 -3.232545 -1.7038233 -2.543272 -0.5169233 -2.1497667 -1.4074018 4.9241095 -0.54673207 0.3621539 -0.67995584 2.3940277 0.15767568 8.646412 1.2776346 3.8136184 -4.036284 -1.5819981 -4.689456 -1.7307185 0.15244696 5.767031 1.844224	Homoisocitrate(3-) is a tricarboxylic acid trianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a homoisocitrate(2-).
115104	0.19925992 6.0732727 -2.5915997 -3.9762018 2.811354 -3.1399715 -6.943511 5.220982 -0.892695 3.1490016 6.111983 -8.500881 0.22388107 10.68491 3.000776 -4.1380315 1.3056079 0.058513343 -9.310789 3.1038382 -5.067555 -1.1854198 -3.0787675 -3.3658051 -3.510704 -0.084488094 0.17408887 4.885132 -0.978215 -4.922145 1.5821247 1.8447609 2.2383037 4.4532175 2.5430288 2.7292733 2.363311 2.0514326 2.3579552 -2.3006623 -0.12452258 2.3116643 -1.7148856 -1.8570235 -3.6410682 -0.14338882 6.656427 -2.2082212 2.1378772 2.3725398 4.699446 -1.3488967 2.0242646 4.0865664 -0.14554429 -1.7601761 -0.25130016 -3.3349016 -5.146132 -2.0484123 -0.095701426 -0.9205822 1.8425839 0.4904898 -3.1262882 -0.5758821 -1.040448 2.606444 -1.6708643 1.7879268 -0.07131839 -1.3372185 -4.8286076 -1.2694428 -2.4986062 1.2850384 -4.389784 3.8450599 6.0279765 4.7127857 0.4415658 -3.267261 1.2359933 3.1950846 -2.385383 0.95712477 0.7217574 0.1823488 4.746229 -4.4966216 -3.6554737 -4.3102474 1.0281155 -0.61886364 1.1079227 1.9361706 -0.13445573 0.38492522 -2.6331356 1.9107448 -2.349681 -3.4037771 -4.315364 0.3771795 2.4122686 -0.57929057 1.8439839 -0.8939678 -0.24209663 4.3562264 -3.642763 -1.4359225 -4.1823606 -4.6546297 6.4792175 -3.4469607 3.812932 3.3774812 3.6623175 5.1607594 4.2084775 -2.170151 -6.535575 -1.4106268 6.292227 -3.171982 9.883457 3.2038307 -0.40648565 3.133728 3.0026064 1.1062778 -7.793446 2.8491328 7.1933036 2.1136813 -0.3616408 -3.803759 4.852274 7.2244473 -1.3277788 -2.367792 -0.06835124 4.9971395 6.566525 -4.2239604 -3.5257704 4.8809276 -7.815776 -0.244948 6.4592853 -1.6080639 -10.847304 0.961059 -2.6463735 -2.6118152 3.1045206 2.6998336 1.9628129 -6.157108 0.075118095 -0.67391706 -8.066563 -2.446273 4.0450273 -6.1875906 8.37297 4.157816 -0.914288 -2.0684924 -0.7207575 -3.1235428 7.938638 -1.9697722 3.183289 -2.4434075 2.666231 0.16523167 -0.6956199 1.1278714 4.2425685 -1.4763303 0.40163702 -2.105299 5.4555473 -1.7157352 -4.498123 3.077356 -1.5412319 -0.91027665 9.233954 -1.9028764 -2.2593753 -2.9156334 -2.9063735 -2.0905664 -3.7804408 -3.8155322 0.8582608 -1.5469496 4.351944 -4.884848 0.7226259 2.627107 -1.259692 3.6518495 0.7314499 -2.639872 8.2407675 2.5126 -0.57693565 6.9162683 3.3708227 8.6774645 2.9145765 4.572427 0.42988902 4.627076 -3.139306 -2.1048977 2.0659723 -12.398131 -5.8859944 -2.3301814 -5.790276 -0.121609 6.3080873 -5.6573277 2.4849007 -4.4293337 -1.4081709 6.2567196 -0.12655202 -3.6563463 -0.9546995 1.3872733 -0.29631406 0.66392666 3.4893389 0.4129854 2.2439733 -6.621165 -3.7422543 -0.57179075 1.0532396 -0.313089 3.6924226 0.9917172 -2.2268786 1.1246923 2.4252274 4.132647 6.3377223 -0.43694976 -4.394084 0.90503997 1.7416099 -4.0620337 0.59812856 -6.145593 -0.7831117 -2.3243856 -6.7464685 5.020228 -4.807373 1.3701923 -2.5433462 1.1154534 0.5800834 4.1580305 2.6840262 0.002321653 2.312753 5.256139 9.032192 -5.50091 4.8766413 2.2126887 -0.71508706 -0.62678444 -2.8935568 -4.122202 -1.1720579 5.0445414 2.805618 -2.0616894 2.4677444 -1.4083343 0.5876721 -2.844941 1.8507187 0.53476965 4.7120724 -4.568772 -0.2705471 -3.6108904 -0.10467103 3.6320145 -1.2327881 0.33655405	N-hydroxy-MeIQx is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by a hydroxyamino group. The active metabolite of the dietary carcinogen MeIQx. It has a role as a human xenobiotic metabolite, a human urinary metabolite, a mutagen, a carcinogenic agent, a genotoxin and a rat metabolite. It is an imidazoquinoxaline and a hydroxylamine. It derives from a MeIQx.
10357552	1.0591207 4.674277 -1.8133202 -5.1873803 -2.4523962 -4.0388975 -1.3963046 4.26761 -1.4307191 6.4862137 6.4790792 -4.136727 3.9883242 3.9272833 2.9576018 -4.459546 3.739637 0.2711692 -10.92771 -1.9946059 -0.17996931 -5.3660507 -4.9622507 -6.2496977 -4.5884485 -1.4544648 1.5930965 11.474706 -3.4142776 -4.3437853 -1.384886 0.6765384 2.13867 1.6367054 8.246459 3.8923454 0.59224087 4.3634815 0.28029585 -1.5574716 2.8678536 -0.5402993 -1.1054838 -6.430341 -6.92165 2.3695092 1.469582 0.53961784 -0.7768913 3.3431273 6.6665735 -3.2422276 5.9882007 6.946168 5.445259 -2.532368 -2.613357 -2.2834659 -2.5839355 -6.14766 3.8416548 -4.733662 2.570126 9.741102 -3.8294075 3.226636 1.9083395 -2.9684937 6.4626365 0.49610937 3.2939298 4.2030087 -9.727482 2.6728632 -1.4095547 1.2847294 -6.3467865 3.0251813 2.624362 -3.3445356 -4.2241216 -0.61375225 -2.6829147 2.2947373 0.45209873 -0.18750684 2.9254906 -1.6979009 5.6137 -1.8609434 -1.802488 1.6209284 7.074616 0.8256231 -0.98893416 0.18455543 6.5488596 -0.8605101 4.000364 -1.4907415 4.2893224 0.3933114 -6.4166827 -3.5357127 -3.8108602 2.0515625 -0.284635 -1.427319 4.897254 4.638706 -3.8493774 0.5729206 -7.6183825 -1.3957955 -0.4959032 -3.3283427 -3.3055925 2.1175206 4.0448127 8.177432 6.821719 1.5408173 2.6596425 3.2123392 1.6859994 -10.857783 7.770446 7.4506645 -1.7000331 7.276867 4.400703 -0.14840987 -8.309913 5.8574266 8.710286 -1.5415139 1.4514228 2.6341486 14.390214 7.513444 -4.526484 -0.03499887 -1.9132252 5.584176 6.3651214 -17.074036 -2.135205 4.829033 -10.95646 2.7172601 -1.9588356 -0.01386115 -12.507038 4.403639 2.7964077 0.052684713 6.168771 10.263138 12.447372 -5.4682684 -10.39642 2.6469662 -4.282067 -6.1680984 1.9892181 -1.5687141 4.033062 6.7772326 -6.289116 1.2481538 4.479966 8.912434 0.71453094 1.8099477 -4.7260194 -3.0239415 10.445411 6.79653 -2.4410725 -3.421042 -0.59419024 -0.1474899 -6.2568436 -0.8913398 7.0737753 2.1335802 -2.0514023 -0.6012217 0.032224923 0.26495728 1.4264487 9.890934 4.272744 -3.4415894 0.8961643 2.4957066 6.1456037 -0.10276465 -0.4107126 3.0167491 -2.192358 -0.35989678 5.064641 4.73562 0.3447181 -0.4627335 1.7107737 -2.7433515 2.6737764 2.5145216 -3.7795694 2.5024774 -0.40647563 -6.2736073 2.9036102 -0.70867556 1.936872 0.84157 7.6604815 -0.94430935 -1.6930641 5.5738935 -4.7822657 4.2272506 -8.154262 2.6962562 -3.4646435 2.417247 -0.6587341 1.3650194 0.8752393 2.9772563 -3.7190137 -3.559597 1.4086177 0.3684229 3.3283358 -4.5474925 -4.278537 -6.309554 -0.63715154 3.4681275 0.36358365 -3.3239133 0.32846212 2.3304384 -1.1741407 -0.5402974 -1.617132 5.0009837 2.013012 -0.21392456 0.53605235 0.74702513 1.2082549 -1.624709 2.7037137 -6.171287 -2.1796284 -1.2066419 -2.2036254 -7.445984 -3.0747802 -0.2773601 1.1252086 4.080226 3.9184027 2.069205 2.8497686 -2.6650455 -3.1014771 -0.8223717 4.002631 0.29656726 2.036685 6.4192767 -1.2865071 -1.7407873 3.1266246 0.5631018 -6.076633 5.3444166 -6.227823 -1.4950411 4.2822714 -3.1132407 0.13581106 -1.3186754 7.487609 4.3996 6.101662 0.49772894 4.244711 1.1658459 -0.37988564 -4.7735443 -0.5411669 3.9111662 3.0783696 2.8977158	(2E,6E)-farnesyl monophosphate is a member of the class of farnesyl phosphates that is the monophosphatr derivative of (2E,6E)-farnesol It has a role as a PPARbeta/delta agonist, a PPARalpha agonist, a rat metabolite and a plant metabolite. It derives from a (2-trans,6-trans)-farnesol. It is a conjugate acid of a (2E,6E)-farnesyl monophosphate(2-).
25245067	11.234356 42.99381 11.789156 -29.980614 4.067747 -65.46843 -9.077207 24.124662 3.0961344 22.509563 22.569923 -44.044712 -15.659843 -1.2656198 -1.2669566 -13.409987 11.453475 7.4659705 -86.926735 31.585985 -39.42344 -55.133453 -25.37008 -59.390854 -30.180937 32.110622 9.289902 51.60486 -21.030909 -34.901276 14.410819 -28.565042 -2.8445385 46.863808 64.362785 20.502356 -28.772465 76.70152 -11.056579 26.265242 -41.418564 -13.532557 0.55576193 -10.753397 -51.822865 -7.0072594 -11.23513 25.70405 -12.718139 68.59256 49.4777 5.756275 39.466824 24.98446 46.307926 -21.98478 3.262289 20.756094 -11.434771 -19.478752 7.359623 -61.953583 13.759091 75.04859 6.6478486 0.78841984 14.48477 2.425228 18.475632 -18.345083 -2.3629546 6.5806365 -50.317078 34.17949 -5.9014835 -6.4204097 -41.511395 51.425915 7.8399053 19.341362 -53.997547 -26.416824 -7.9257064 34.01987 21.535208 -17.064152 34.21208 19.036333 71.11835 -29.377594 9.22868 20.65168 15.70788 7.1908135 -7.845093 -2.587244 29.208168 -5.509503 18.920094 15.035894 47.4152 15.306614 -51.127834 -11.415203 -12.511905 24.51147 -0.30660945 3.9367576 11.172996 55.03019 -38.53363 25.995207 -25.787199 -4.459469 44.79826 -21.463825 -16.255968 28.342155 49.467236 46.84335 57.373997 20.91145 -60.811512 -13.115283 31.412603 -91.87973 66.425476 66.77451 -23.120855 42.328102 46.626823 -11.238268 -52.724373 55.628872 79.047295 -6.833667 28.327135 7.1523123 89.38583 28.119328 -36.802517 0.098083496 2.4334106 30.383575 87.832085 -78.18042 -31.884806 79.93977 -53.99648 12.046965 28.21943 13.2628975 -49.99128 16.10192 -17.227436 31.13545 71.10411 67.71144 94.31956 -15.801992 -76.755264 3.9885468 -47.570293 -29.459873 33.392254 -8.921933 90.773506 48.30023 -47.308586 24.371252 34.581734 59.493755 15.994582 -2.8564563 -18.522367 0.15985559 88.59513 51.434147 -53.809395 -54.081963 -15.574225 4.2806435 -45.327095 9.958273 37.10284 16.2112 -2.6328628 -11.596245 35.08204 32.185413 29.865149 65.39738 -0.19696677 8.530592 -2.13206 20.776468 17.942978 28.143864 22.022894 8.156756 -32.209694 -7.7428446 30.465513 46.066906 25.856573 -26.706635 6.452115 0.22884516 5.934589 29.766699 -4.7306004 -10.741952 1.764469 -36.766212 -8.333476 15.490889 -32.623627 -9.8014765 47.226 -22.314066 -16.580858 19.062668 -25.100355 44.92484 -85.033356 -13.624146 -42.64916 15.003489 -20.610445 38.990044 6.222178 18.81358 -18.03328 -19.189064 6.568849 6.40845 69.099335 3.045359 -49.148415 -15.075133 -5.638007 -13.176731 9.599815 -12.8729105 37.224903 7.898387 7.1072927 -24.10084 -24.602055 18.396042 36.194183 5.326651 -17.787027 20.351292 14.694269 10.774181 26.56951 -62.225025 -31.85981 -3.752486 -10.365002 -34.6314 6.0739126 -21.731104 33.438576 -11.052857 17.21264 -13.989054 50.49595 -19.283258 -13.944685 -9.72367 5.909437 6.2838364 43.642002 66.58271 -22.767302 -38.740566 35.64464 -1.4774988 -17.896147 -12.361449 -7.5472198 -2.5285673 49.601902 -7.0810533 -6.2048917 -16.619057 42.494762 15.385652 45.648132 -16.20211 67.80498 -11.652906 17.262968 -74.35097 11.706687 -13.007224 32.27373 35.649025	(beta-L-Ara4N)2-(KDO)2-lipid A is a lipid A derivative comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying two additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying groups. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a (beta-L-Ara4N)2-(KDO)2-lipid A(2-).
77743	-0.1525141 0.79401267 0.26502532 -0.005179506 2.7272477 -2.022492 -1.7482499 0.5285919 -1.4727364 1.787013 0.5400579 -1.9522632 -0.24436338 0.43498328 -0.2516628 0.4455536 0.30352384 -1.0154396 -3.1974256 0.8703796 -1.7564504 -1.1228577 -1.9006138 -3.4053705 -0.2739257 2.5473208 -0.50769615 2.8352473 -1.1820242 -2.2155125 -0.3544417 -0.81972843 -0.077091075 2.7384982 1.8285929 0.44736037 -3.3638968 2.7750032 0.3487567 1.7864239 0.28408402 -1.6488676 0.21299335 1.7283436 -2.527574 -0.60443425 0.11045199 0.81363726 0.23666774 1.5134366 0.13519834 -0.4533496 1.292994 1.4451262 1.1961236 -1.4681244 1.697233 0.08924602 -0.27625674 -2.1285284 -1.7178757 -1.7288761 2.1976671 3.5018578 -0.5695725 -0.31207827 -0.5128297 0.92599547 -1.5423192 0.48836002 0.09319739 0.7637616 -1.9791279 0.29647467 -0.640288 -0.40106067 -1.0446674 -0.0049451888 0.23051313 0.25605267 -2.1412115 0.7027459 -0.7898347 2.709972 0.5296241 -0.74375117 -0.33151 0.55295163 1.8958789 -0.3949135 -0.8063741 2.1883812 0.1233075 0.97796994 -0.94943017 -0.8862741 -0.7913795 -0.6941116 1.5338669 1.9808476 0.3093645 2.1678336 0.6130567 0.8943331 -0.61425513 -0.052431233 1.1567321 0.706984 0.4070003 2.7270994 -1.2919492 -0.11725233 -2.4295049 -0.4251163 -0.4005857 -1.821318 0.37788847 0.39871967 1.5811539 1.6232928 0.9078407 1.7886714 -1.3773035 0.023609638 0.40702593 -2.1821547 2.7844157 1.0661683 -0.116346225 1.4823802 2.4929144 -0.7057307 -0.5219555 2.9756086 0.38501984 -0.2621792 -0.3581956 0.9896141 3.0959306 1.5511751 -0.8322458 0.009875022 0.5725441 2.2294226 2.9631755 -1.6413665 -1.6680804 3.5827649 -3.3146682 0.91102546 0.31866643 0.8536165 -0.62367094 0.84372294 -1.5408249 0.11365262 0.81563795 2.0282338 3.0289483 -1.3142302 -2.9601822 0.39868188 -1.6389422 -2.140202 1.1160796 -0.3562946 1.6287107 2.6021228 -1.15614 0.9979061 0.04341875 1.0304482 -0.22457683 0.09095007 0.41960302 -1.2421035 3.4793766 1.5730057 -2.9220088 -3.3736691 1.1458085 -0.31700468 -0.16891131 -0.8505194 2.6682677 1.5095792 -0.96707845 -1.560569 1.3011484 1.6144885 2.4412382 1.805016 -0.44824305 -1.295826 -1.3886484 1.0347453 -1.1208497 1.0791473 1.9920232 -0.7333272 -1.4544349 -1.7810662 0.8809492 1.2863024 -0.8126812 -0.7284356 -0.016219258 0.33183536 0.30100775 -0.291186 -1.5955898 0.36534026 0.7748008 -1.0853024 1.1398579 1.240979 -1.9425461 -0.41913745 0.5353531 -0.3289041 -0.43363017 0.8424678 -0.35764167 1.4214954 -4.4916854 -0.31900543 -1.1037064 -0.54099655 -1.1431983 0.90824145 0.35055983 1.02234 -2.1007237 -0.6998223 0.022898007 1.4623823 2.223337 0.07879539 0.5758188 0.5027118 0.5139446 0.7755857 1.8300393 0.021309912 0.68086857 -0.67561954 2.072082 -1.1193508 -0.73718834 0.8396454 1.5662923 -0.41582698 -0.4739923 0.5275608 0.22868533 -0.6434701 1.7475287 -3.6958625 -0.92258173 -0.5291753 1.5595192 -1.1380066 -2.1764016 -2.084538 1.9413235 0.22484013 2.5772974 -0.35827217 2.9803905 0.09423697 -1.0812478 -0.35039237 2.2137623 1.4320023 1.6575052 0.77565753 -0.21493047 -1.465091 0.22298788 -1.4881501 -0.5111563 -2.191563 -1.1120353 -0.014254034 2.3812013 0.039824422 0.8428755 0.6177249 1.0002538 0.4797194 3.357295 0.58684945 1.4453646 -0.7254173 0.59014815 -2.1718721 0.22844188 0.7640785 0.58476233 0.48549354	3-methylthiopropylamine is a derivative of propylamine having a methylmercapto group at the 3-position. It is a primary amino compound and an organic sulfide. It derives from a 3-aminopropane-1-thiol and a propylamine. It is a conjugate base of a 3-methylthiopropylaminium.
25244168	2.4267218 2.9027247 1.363225 -3.1265647 -3.839735 -4.846082 -2.2415733 0.46863067 -2.618095 2.0084326 6.057823 -1.1385164 2.5629098 -2.917664 -0.35991484 -2.2494798 1.5596915 -0.49465162 -4.182839 2.700254 -2.810268 -4.054819 -1.3133277 -4.929371 -3.6925528 0.99659544 2.7706976 5.9517636 -0.94509006 -3.760661 -4.124249 -3.3661597 1.8861734 3.445324 3.6184683 2.565402 1.7161083 2.0225375 2.507053 4.639624 -2.340853 -1.2596924 1.2667543 -2.067873 -1.3535569 1.3123295 0.26812792 -2.950935 -3.4412172 -1.5397885 5.6948233 0.49102095 1.9080714 3.0669012 2.7926526 2.874861 -1.2539661 -0.7055516 -1.3102276 -0.560449 1.7170984 -0.23473768 -0.47860774 2.4143982 -1.9001478 2.821793 2.613134 1.1255682 2.879442 -1.5186952 3.6089904 5.09119 -4.5799985 -2.4785068 -4.2136116 -1.6739857 -3.7162158 0.47702456 1.7262708 2.6412988 -2.0115712 -3.8076103 -1.2052006 1.2631143 2.0464778 -2.7697341 -3.6938746 1.9259982 1.3049073 1.3457623 -0.044938266 0.04259911 0.51478297 3.0505311 -2.7995367 0.9008889 0.86372375 -2.1396003 -3.6772418 -0.12090251 5.049483 -2.0160408 -2.70359 -3.2824454 -1.8232638 0.39831775 -0.80591726 -1.4342368 0.2762522 3.0549803 0.14759132 -1.4882433 -3.4882383 -1.8000824 1.5425398 0.17350942 -0.15255173 1.9315249 0.99416196 1.6766922 3.2657406 -4.8039975 0.51002467 -2.0968328 0.423094 -3.1364527 3.780272 3.2786517 -0.5668032 0.5818762 1.5139501 -2.8292873 -5.7414775 4.201282 2.4976392 2.1536233 1.0072392 -1.6757683 5.9180813 0.37723458 2.3810668 0.55818504 -0.15741505 2.7917235 3.3844256 -7.5294333 -1.7894375 3.2256517 1.4326804 -0.54167676 -1.7914333 0.11972502 -1.4407923 -1.2044072 2.4473195 0.3131625 2.740945 1.0276352 0.5542732 -1.1278133 -4.43518 1.8847035 1.1301745 -1.995478 0.18148051 -4.6822677 5.1295485 3.881476 -3.9795518 0.69760764 -2.1715782 2.9722571 1.2572362 0.7707974 1.1224889 -2.0307462 2.8665786 0.73045814 0.89858806 -2.2509952 3.8372293 -1.3870265 -4.1183896 -0.4487159 0.29165882 -0.5663769 -6.169047 1.9657108 -0.011407882 1.1472462 4.739921 4.1091614 1.8551751 -0.44174853 -2.2862735 1.4757668 5.8865 -1.8441058 0.52843726 -0.17739578 -2.8055866 -0.36511764 1.5955298 2.9105306 -0.9428777 -2.2873814 2.2217789 -0.6492502 2.824659 0.3879461 -2.6057913 1.691464 2.5394595 -1.4939396 5.2903404 -1.8124725 -3.2839644 -2.819625 1.577051 2.9824536 2.9649117 2.062477 -4.380357 1.9087299 -3.3315024 2.0794194 0.6263011 -0.77691066 -0.30960834 0.74601716 1.6645848 3.2698746 -1.041302 -0.9565882 0.5912781 -0.9632844 1.4883235 -2.6851766 -3.1981437 0.3364861 1.6107106 -0.62611055 -1.8333099 0.3079258 -0.27300566 -1.7580982 0.40122485 2.3150246 -3.2358642 -0.4330665 2.4037874 2.0419433 -0.2872586 0.4384673 -1.2334206 -0.52103436 3.1188478 -0.81828535 1.6869328 -3.0714731 0.7030295 -2.286005 0.3413455 -1.675267 -2.2411563 0.7793746 1.9040496 1.207627 1.6474928 -2.459363 -1.247034 0.08120314 4.4108734 5.256658 0.6673472 -0.6541703 1.2049309 1.1350886 -2.9571886 -0.26647648 -4.508232 2.2033699 -2.0189023 -1.1403917 -0.6718474 1.2355617 0.5808647 -1.3115422 -0.5998817 0.44490388 4.8413076 1.9353415 -0.7673944 -2.0238605 1.0614386 -1.0291837 0.67839867 2.1661808 3.5248518 1.5052904	(2Z,4Z)-2,3-dichloromuconate(2-) is a 2,3-dichloromuconate(2-) obtained by deprotonation of the carboxy groups of (2Z,4Z)-2,3-dichloromuconic acid. Major species at pH 7.3 It is a conjugate base of a (2Z,4Z)-2,3-dichloromuconic acid.
71464601	-1.00265 9.225578 -5.726521 -3.1241846 2.9627337 -4.5667515 -10.957192 2.6681707 -6.2512493 5.8884974 9.085459 -10.20095 1.4207921 16.184267 1.2360001 -2.4292886 6.791751 -1.2876782 -15.617265 8.177509 -9.56837 -1.3588856 1.8625064 -9.315805 -3.9832604 1.1660695 -1.2698451 9.186234 -2.93151 -4.599415 -3.1609786 4.041295 6.1507688 10.112768 -0.489233 7.105945 5.4704328 4.6510835 -1.2135156 -0.14337404 -3.288419 2.4697044 0.40699634 -4.6280255 -6.960407 -3.3383462 11.5367775 -7.379249 0.30131018 1.1826035 7.3485966 3.3495274 6.643624 3.6043308 -0.98592925 1.5755812 -0.88030154 -8.591748 -6.7234635 -3.3493602 0.8546277 -1.8026416 0.7273967 2.7622812 -2.8461971 2.7018905 -0.49044916 1.9667475 0.6170334 3.1599422 0.9116671 5.589522 -3.7394316 -0.5862608 -4.704073 -3.1831923 -5.8580003 6.094124 12.929681 5.6354766 6.2541485 -5.570249 2.1354349 0.9054059 0.15175587 -1.8955679 1.9463615 2.311875 12.204186 -2.941087 -10.15477 -10.807228 1.3038937 1.3827126 0.6701702 3.5877275 5.7299547 -1.7722616 -5.2080064 4.450317 0.49735367 -7.765439 -4.196048 -3.0863554 0.01642929 3.0859635 0.3480801 -2.312213 3.3764808 6.221463 -7.2648616 -1.8132951 -6.3471603 -6.1395693 2.516111 -4.8956275 1.9365084 1.3088943 -0.53428274 6.8650885 7.3086824 -5.3441644 -9.287591 -4.4238644 6.67234 -10.03831 12.448095 7.6819043 -0.08241706 6.126573 8.168328 -2.6736197 -12.016921 4.238203 10.308616 5.0813384 -0.107673675 -5.0963144 4.733615 5.862671 -4.789093 1.3990059 1.6400018 9.059153 14.443773 -13.375813 -4.962668 7.018718 -10.708063 4.3157477 7.843062 -8.213569 -12.828703 3.8828046 -4.5964503 -1.9260478 6.1383915 5.6326666 3.115581 -9.432086 -0.42565617 -0.08382717 -8.43428 -2.5450244 4.5192904 -5.465054 13.055915 4.8859954 -1.4437006 -2.8518558 -1.1723247 -1.6457918 12.26324 -1.5063438 8.476435 -7.088517 11.148926 1.3182329 -4.818076 1.8187581 11.642142 1.4300871 -4.198979 -5.5799737 9.6873865 0.80132383 -10.787888 3.8854866 2.1224403 2.1336813 16.973524 1.8732462 0.070013255 -7.733653 -5.5080314 -3.4699984 0.49845862 -1.9578699 -2.4892416 -0.5797594 1.0618382 -8.016917 2.2818677 3.2513561 -1.1169565 3.754756 -4.253684 -4.1944284 10.765107 5.5262675 -4.013288 11.864233 4.7045493 6.6149335 10.081702 5.2269726 -4.7081585 7.7264194 -3.1047986 -4.485196 4.4091034 -11.433592 -11.190146 -5.7040806 -12.226416 -2.2403834 9.196051 -3.8744912 2.118785 -4.6588626 3.7515814 17.186968 1.7674321 -7.734207 -1.9781045 4.019762 -2.1295414 2.948403 3.339096 -0.57774967 2.7745726 -6.2115808 -3.0551326 3.1400707 -1.420332 -3.1214345 8.463497 3.0246024 -6.903605 4.0676446 1.3231381 10.742367 9.166033 -0.33755216 -9.594786 0.8249502 6.072157 -8.107477 1.3800049 -10.119761 -1.3958813 -2.4841895 -8.0195875 4.6447306 -7.7044134 -1.7154024 -0.15212587 -0.027978703 0.17157158 5.5139174 2.2254415 1.4478118 6.562139 7.933658 16.600058 -7.4248877 4.211097 4.647145 0.49911302 -2.9617302 -10.558642 -8.085367 -9.523665 7.931323 5.6695366 -3.0503435 4.1683407 -3.6169329 4.1083174 0.509227 6.0547495 2.4744678 9.508704 -5.6282954 3.574784 -9.057085 -0.3877975 9.072474 2.1964517 4.662461	GW 501516 sulfoxide is a sulfoxide resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfoxide in sports drugs testing can be used to prove GW 501516 doping. It is a sulfoxide, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516.
71296145	-2.1204267 4.713457 -3.4952145 -3.1365173 -1.204185 -9.069304 -3.6916497 1.688801 2.8868537 1.1626865 6.6249723 -9.050581 -0.6088707 10.722462 5.663319 -0.8200248 6.589803 1.9522043 -14.045539 3.362768 -1.447438 -9.996703 0.042020604 -6.3309283 0.39640957 0.44894996 0.65995824 11.701566 -2.2751107 -4.6685038 0.05178555 -2.186521 3.2742648 5.4670315 3.8256772 3.2418945 -1.9680142 4.3219533 1.0305122 -3.4094305 -1.5718211 1.4844568 -0.4851555 -9.448942 1.287425 -3.485729 6.5432377 -3.1532836 2.824559 9.508669 7.696288 -1.0147291 4.9186893 5.7618446 0.35271084 3.362948 -7.369046 -3.1988497 -2.2772672 -2.2637036 -2.9572234 -3.0763228 -2.9599404 3.4893987 -2.7172115 -1.715458 4.4438753 4.7626038 -2.1246443 5.8156877 5.184852 -0.5786371 -2.605413 0.09847453 -1.8739581 -6.686995 -10.665762 13.683573 10.649952 9.609672 -1.7420633 -5.589812 -0.7779081 1.8444223 1.91027 -1.348551 0.25200808 -3.5499022 12.797727 -6.076008 -1.2561831 -3.649976 -1.6745613 0.5820496 -0.20915681 1.4610113 4.3924055 1.0827297 -3.653408 0.10430974 1.9672685 -8.966019 -10.992716 -2.0949779 6.6167054 1.1320792 -1.7625545 -3.7739716 1.5628575 1.0695305 -5.665215 -2.1774309 -3.347975 -0.62346953 9.455409 -4.164525 0.42714897 -1.4981123 4.5361195 9.840479 6.772534 0.30920944 -7.0169983 -3.747354 8.950442 -10.525388 10.14239 6.8155017 -5.34114 5.595185 4.5160666 0.24322328 -10.790564 1.8256112 15.456358 7.6194177 0.50827813 -1.3977408 8.416078 12.219088 -6.114307 -2.5601256 -4.2403755 5.523438 11.739729 -9.240455 -4.587683 2.8739564 -9.180842 1.1676285 9.478093 -1.8910905 -17.71662 3.6898234 -2.7330582 2.585784 10.636073 3.2035468 1.4963517 -9.268056 -6.9287224 2.3513513 -3.6103945 -4.0546436 8.235368 -4.8432674 15.295417 6.5465336 -5.514072 -4.7374067 0.7233509 4.67851 7.305381 -2.2766771 -0.8294618 -2.1871483 6.4393816 4.787576 -3.470425 4.094082 1.8055377 -1.4362525 -11.508453 -4.996157 2.991188 -2.8281674 -6.3029294 5.715334 1.0691048 1.670348 3.1717556 3.8580654 2.4721467 2.1526747 -7.2712126 -1.3250945 5.9278545 -1.8834038 -0.17289872 0.26260597 0.24903785 -9.839309 2.7683017 6.146983 -0.21152882 -0.7927295 -1.4112015 -3.2266111 4.2551303 1.8187677 0.08599801 7.350367 0.71851313 -2.92684 3.238119 2.0663812 -0.71038413 2.6820846 0.6308805 -2.618537 2.216181 -6.719828 -5.7695584 1.8282771 -8.355854 -3.3551154 4.3318586 -3.1500378 1.9082674 -4.766168 6.5641446 9.109917 3.5840538 -3.4895604 -3.7093887 0.5383214 1.1646535 0.09588359 -1.1707395 -6.0626383 -0.60857254 -7.3879294 -7.914893 0.20940223 3.302601 -3.8424373 4.3763003 -0.85710996 -2.0840473 -0.7527854 4.6669517 7.824625 1.279563 2.5697865 -1.7250853 -0.60779226 4.4345474 -8.08739 0.2807577 -5.763891 0.43036193 -9.44373 -5.821044 2.3342874 -5.7498317 1.3781866 2.1616323 1.6908423 2.229331 2.7607808 1.9842236 -2.805489 0.67827636 12.158943 10.833812 1.4399194 3.3707738 1.7127638 2.9621415 -1.3788887 -12.284472 -6.4151335 -4.9513226 6.25561 9.661939 -7.4206724 1.3513559 -1.4806792 11.131681 3.3412378 0.70636916 -0.15711558 10.906253 -1.7989734 3.511309 -9.6832075 5.7180734 -3.837524 3.791653 7.645743	(2S,3S)-versiconal hemiacetal acetate is an optically active form of versiconal hemiacetal acetate having 2S,3S-configuration. It is a conjugate acid of a (2S,3S)-versiconal hemiacetal acetate(1-).
45266800	-1.1528283 7.4856396 -3.7697225 -9.435884 1.8500178 -14.546935 -1.994245 7.962736 -7.2770658 4.5419545 5.1486187 -12.83696 0.20510882 -3.406571 -2.4526167 -6.7830176 0.81033397 0.2523828 -15.499867 7.7906504 -11.042492 -12.425111 -4.4311094 -13.296496 -2.803049 7.0213957 2.594276 4.686614 -7.137531 -12.622493 -1.5765598 -3.8198276 4.5553737 12.279953 5.4066906 9.763972 -4.206105 10.185548 -1.9019684 13.140549 -7.461616 0.024251226 2.0377283 -2.9002059 -15.07977 0.6119157 1.135399 3.3932376 -5.71512 8.174137 7.811081 3.689261 3.925148 6.836296 3.8916857 0.67038393 3.1414385 -0.7378101 -1.8036315 -5.476818 -0.16334575 -7.4780197 9.099861 12.170387 -8.025223 5.724329 4.1491947 5.7688837 -2.4805737 2.3626277 -0.4143726 9.620599 -12.912661 -0.8779175 -5.1056104 -5.442348 -6.2765937 3.8040967 3.3159318 12.775371 -8.497223 -8.213971 -2.386399 10.72207 5.651455 -4.970706 1.714329 5.45355 12.19003 -0.9313164 -2.6443155 -0.5757208 -2.6224093 8.890307 -1.6996524 3.9140508 0.73609215 -0.8133223 -7.7819586 3.1116 5.492395 -0.8597448 -6.740358 -5.2180834 1.7315868 -1.3155291 -2.9148488 -3.3016217 -0.8977808 9.216858 -7.218408 -3.9312737 -11.566537 -2.3458545 5.433751 -6.758104 7.9669285 5.722777 2.8117855 12.827242 5.4700613 0.1181573 -12.175593 -1.9849877 8.890998 -14.260305 14.705846 12.318246 0.22645783 5.1025558 15.33043 -0.6459794 -9.811619 10.541085 13.846387 -1.0429032 -3.1115596 -1.3688961 19.642641 2.1266296 -5.3990784 0.14166445 3.0390503 10.03738 20.09619 -18.459457 -8.940191 12.925098 -12.013184 3.5040867 8.774947 -4.7090373 -10.448351 4.560836 -3.199888 2.2150745 15.48844 7.93769 12.392073 -9.420157 -11.887551 -0.51346964 -9.210171 -7.666574 3.4459763 -7.8118625 22.740253 10.01885 -7.8164167 -2.3268178 -1.7791117 7.39126 7.3328094 1.035823 -0.27396485 -7.5414577 20.016655 11.75175 -17.791946 -16.241234 10.383485 -3.303464 -11.717817 0.3941982 12.488105 6.307085 -7.614877 1.1605777 5.324791 5.414714 17.416103 9.617641 2.7258258 -8.196923 -5.357557 1.243948 6.190958 6.604589 2.5523696 -4.134535 -9.292828 -8.447447 5.6947455 8.883887 -1.3304784 -4.3086324 7.111435 2.3112025 7.4318523 6.5293403 2.767269 4.7932305 2.4469516 -3.2796426 8.832507 4.5558376 -12.589161 -0.9800026 6.752182 -2.0578995 1.002175 0.33042464 -9.426874 3.1266286 -20.418522 -1.0324959 -4.4648566 3.7302969 -9.062156 6.8292594 0.46493116 10.315107 -9.323458 -5.8379774 1.0706902 3.4925625 6.3395963 -0.8364074 -1.6470559 -2.5487297 2.7926478 -1.7130803 -1.7774187 1.5901217 0.7508887 -6.9676285 1.6783004 -2.7893944 -8.006083 4.1166763 12.053303 6.7968926 -4.4665785 3.17773 -5.6446857 2.8545876 12.500549 -10.861968 1.7386872 -4.9779325 -2.1441805 -10.6107235 -6.49123 -0.253588 1.0576152 -3.5624585 7.166144 3.7754533 11.347452 -3.4534817 -4.2781906 0.46418962 5.6724863 10.916361 12.287313 -0.9815773 -2.3783157 1.0913817 -3.5894015 -4.2273216 -11.153913 -6.10511 -1.677418 4.02078 12.129302 -4.626904 2.8082778 5.019189 10.249228 -0.56776804 19.221132 -6.416434 11.620465 -3.128167 -3.0685287 -16.358902 4.1466537 1.6558207 9.136827 8.267768	Benzylpenicilloyl polylysine is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with benzylpenicilloyl groups. It is used as a skin-testing reagent to detect immunoglobulin E antibodies in people with a history of penicillin allergy. It has a role as a diagnostic agent. It is a thiazolidinemonocarboxylic acid, a random copolymer, an amino acid amide and a polypeptide. It derives from a benzylpenicillin.
168678	-1.388162 3.668497 -1.8970395 -0.11264171 -1.355945 -3.4553282 -2.342566 1.1422977 1.8312567 2.6705432 1.4332117 -3.4229088 -0.65126663 5.852452 1.5727473 -0.9466048 2.4155545 -0.86077636 -7.6719074 2.86769 -1.84772 -4.7292643 -3.6630309 -1.2198043 -2.0815647 0.7975668 0.5066185 3.9347966 -0.12247696 -2.339034 0.54822206 -1.5938048 1.7365757 3.296806 2.9563773 1.6267709 -0.14538637 2.2105381 -1.0883157 -0.6039028 -1.3929813 0.46853212 1.146501 -1.7138461 -0.77718616 -2.1086285 0.58128405 -0.94678175 -0.17971066 4.1264153 2.518501 -1.2621285 2.4286082 0.9045709 1.9716265 0.56879324 -1.9883333 -1.399503 -1.0805887 -0.6483406 -0.9518427 -0.67473304 -1.4153279 1.274528 -0.3242325 0.04612378 2.3971744 3.1308737 0.044593662 -1.0030829 0.8072942 0.6485091 -1.3885643 0.854377 0.34249216 -1.9437075 -3.0098052 4.719808 2.3605275 2.5507984 -1.1185987 -2.090565 1.0711746 0.30234656 0.4382569 -0.32681885 1.9920213 -0.19602911 4.4427543 -3.22182 -0.307332 0.38758132 0.6301371 -0.7774771 -1.9674708 0.593607 1.6613536 1.0072356 -1.2640749 -1.0000321 -0.052188277 -2.3005908 -5.018663 -0.72946197 3.8352947 0.8085758 1.0458302 -0.9833011 0.124711215 0.17621401 -2.8570511 0.035700426 -0.46062934 -1.6518502 3.6034658 -1.3836217 -0.46732792 -0.86141205 2.3889148 2.595055 2.4066222 0.14805648 -3.966545 -1.7515739 2.1639109 -4.388379 3.810698 2.1531713 -1.6320164 2.4139187 2.7015743 1.0124551 -2.8055427 1.0440053 6.3717084 2.6426415 2.6400697 0.45355928 3.2556427 4.8811183 -1.1949625 -0.6091391 -0.2669185 2.6284783 4.317403 -2.2468932 -1.5667796 1.683583 -3.6456342 -0.7470176 2.7906907 -0.8131751 -6.463103 0.31247902 -1.1335095 0.14347029 5.4566836 1.076069 1.4868127 -2.3556054 -2.5666618 2.5243897 -2.2224844 -1.8359455 2.6314657 -1.7823179 5.7588654 1.6289191 -3.2691672 -2.088523 -0.13096319 1.4681011 2.91499 -1.8682485 -0.16853493 -1.6265339 2.3184671 2.0087004 -0.64942485 1.95541 -0.98751354 0.17581297 -5.023133 -1.9576277 0.5975099 -1.7606076 -1.3081193 0.9041817 1.2573637 -0.34546465 1.6401076 1.5673316 0.5265393 1.5514405 -1.2209443 1.1430515 1.7179995 -0.8163989 -0.28084937 -0.015014656 -0.5478616 -3.91984 0.56744957 3.4583716 1.099885 0.5418831 0.40577957 -1.9803632 1.9961636 1.6239059 0.79505724 2.1107478 0.95163316 -1.9122328 0.23496996 0.6138951 -0.49065882 1.6306428 -0.19644788 -1.4595032 0.07667297 -3.5624828 -1.4731203 2.19069 -2.9023552 -3.4747941 1.0245949 -1.0732713 0.045591682 -2.32193 1.4478781 2.080859 2.191125 -1.1172651 -0.7880004 0.14741644 1.2908018 -0.544312 -0.95379126 -2.5683048 -1.9522208 -2.801485 -2.6120105 -0.08505863 1.7149559 -1.0926803 0.9438817 -0.28282368 -0.88751763 -1.6095504 2.5057838 2.0704036 -1.3994098 2.1501033 -0.46560237 -0.060322165 1.9567186 -3.6439826 -0.66995275 0.225888 -1.3724228 -2.4678855 -1.0941284 1.2270396 -2.3309371 -0.50415426 1.4572003 0.53923184 0.14298841 1.0841174 0.63433987 -0.3894543 -0.6932294 2.0560033 4.1659184 1.2902548 1.7170049 1.5416293 2.5335255 -0.46747407 -4.0772552 -2.0511858 -0.757741 2.1489952 3.6705272 -2.9677572 -1.8432033 0.34253824 3.3041656 1.8043923 -1.4759948 0.32557154 5.406783 0.25119147 1.1585416 -3.6057718 2.910054 -1.6417235 0.11344752 2.8396626	Phyllostine is an epoxide resulting from epoxidation of the 5-6 double bond of 2-(hydroxymethyl)-1,4-benzoquinone (the 5S,6R enantiomer). It has a role as a Penicillium metabolite. It is an epoxide, a cyclic ketone and a primary allylic alcohol.
88730540	-0.6311631 0.97237945 0.9416757 -3.6599686 0.85897183 -6.075982 -0.89606524 1.2621634 -1.9710582 1.9895504 3.9199655 -4.1842313 0.73445386 1.5053463 -0.08994359 -2.728058 -0.85822266 -0.35327795 -8.449528 1.7750956 -2.2178352 -6.1865907 -0.57485235 -3.8127503 -2.3340912 2.173693 0.6807711 7.0535913 -1.4363207 -6.64903 -1.2788708 -5.1565585 -1.5849113 1.7774023 3.1300347 4.4406867 -1.8314644 8.049207 1.8179144 6.0048356 -2.9451656 -0.8013749 -1.7486413 -1.4150614 -6.4784255 1.2128851 1.8501877 -0.46418393 -0.09580042 2.106564 5.520493 -0.14523959 4.1971097 0.73183525 5.4012775 -1.7335718 2.051066 -0.647498 -1.362593 -2.500155 0.6159617 -4.167858 2.3101869 3.392589 -2.6124914 3.0792766 2.6918647 0.028343767 3.1072087 -1.8784356 1.4031942 3.598054 -5.4235754 2.015254 -1.6311336 0.42167136 -6.205288 1.1370586 1.3089933 4.6182265 -3.2034175 -1.7042798 -2.3916245 3.014971 3.1007473 -2.0742939 1.0039203 2.69213 3.4947188 0.03154414 -2.5845745 1.275333 2.547825 1.7207812 -2.5356867 1.9731215 3.4147055 -0.2853597 0.4332351 -0.0060944557 2.6672301 -0.9685911 -1.5028056 -2.3143225 -6.744692 -0.60250694 -2.1122468 -4.150425 2.0119643 5.81884 -3.9242997 -1.4567662 -7.0256314 -0.31358135 2.7171524 4.1638927 1.0125264 3.231492 1.312904 2.5329795 4.9208145 -1.6750138 -1.1047647 -1.1335423 0.42070693 -10.415164 7.9089103 8.8253355 -0.38508743 4.1467314 5.0707865 -2.132078 -4.9789996 3.211596 3.4184744 1.9440687 0.13851771 0.47707352 10.265072 2.0988743 -3.5248115 0.19114351 -1.2095494 3.078213 7.4724073 -7.8358235 0.8286655 3.9033895 -2.9476278 0.305655 1.2987685 -0.3505715 -8.541838 0.79027826 -1.0125552 2.3713284 2.9327867 3.9146771 8.05799 -1.7589517 -6.107272 4.3080873 -1.4264517 -5.8574405 2.0187213 -3.949307 3.2563381 6.2841883 -2.5801594 4.0146685 3.3236046 6.4326534 1.6596212 4.5784025 0.31761718 -0.0008524358 9.868772 4.392813 -4.20151 -6.345773 3.7946112 0.010153241 -4.7262554 -2.7655892 2.8849413 1.0871632 -7.811133 3.6194315 0.9470394 3.4233 7.2819576 8.600032 1.8102247 -2.0330164 -1.0514201 -0.6602436 2.8739443 4.170224 1.5833257 0.050509878 -5.078784 -1.2070324 1.2127016 1.5342637 1.6450808 -0.260333 2.682852 0.062957466 3.0310879 2.9415154 -1.7317598 -0.61375004 0.015527707 -2.0279694 0.16217987 1.6752297 -2.6756546 -0.46470064 4.71616 0.37703335 -0.38610134 5.5718446 -3.9928281 2.251662 -6.8415003 -0.340453 -2.2385433 2.5791698 -1.9898134 1.332358 5.098975 3.5853312 -3.8967242 -4.9437714 4.138085 1.4798619 5.2890487 -1.6014354 -4.6490626 -0.7656714 0.6539907 2.5976114 0.57233036 -1.7428224 1.8795948 -1.6495997 -0.86934674 1.8155788 -2.4539685 0.36956674 3.1767402 4.085987 -0.8968649 0.124737434 -0.49337143 -0.20494229 4.1243043 -1.0405554 -0.32816693 -2.614 3.1425545 -5.318611 0.83646846 -2.9483318 3.6638541 2.8395479 0.79248714 -1.198555 3.7034593 -1.9461277 -3.330836 0.0039746687 5.0989656 6.341841 3.6542664 1.949015 -0.87692463 -1.9529554 -0.6047268 -3.7468786 -3.8714824 0.5904962 -1.0624298 0.17333229 2.439812 1.0977836 3.9775615 -2.3860722 1.7173285 -1.7296848 8.328762 2.4085565 3.4538996 -3.730782 1.2513683 -7.4306054 -1.092027 3.1467984 3.883838 3.7491853	(R)-acetoacetylcarnitine is an O-acyl-L-carnitine in which the acyl group is specified as acetoacetyl. It is an O-acyl-L-carnitine and an oxo-fatty acyl-L-carnitine. It derives from an acetoacetic acid.
173576	2.409842 5.0711837 -0.9065929 -3.2665358 -0.90755385 -1.7176875 -4.44683 2.6706738 -5.4520717 4.041024 4.744995 -4.289037 0.7231355 2.052287 0.8876472 -1.6944993 4.174978 1.098256 -4.2881684 3.2836828 -4.301056 -1.1793351 -3.7429562 -4.749471 -2.275773 2.4808712 0.56548005 6.8812103 -1.6392492 -5.3235235 -0.60004365 -1.084253 0.5566294 4.092578 3.7864208 1.5272297 1.1155453 4.6302857 -0.17509978 2.527808 -5.4008427 0.4046016 6.182465 -2.1450496 -4.4454904 -0.6096248 2.8859594 -1.5138484 -4.1852875 2.5560005 5.829056 0.33050418 0.92696536 2.169269 -0.8898792 1.123597 -0.082512304 0.86522734 -2.467477 -0.36745286 3.1979656 -3.901465 0.12610742 6.530834 0.26326516 1.4518025 -1.0954376 0.5584218 0.9995211 -0.48273066 -1.3306742 2.2019966 -1.8717155 0.38015142 0.7939709 -1.7283692 -0.07435207 7.41161 2.4853542 4.268356 -2.437369 -3.9991786 0.16939127 4.727332 0.7615867 -3.4610507 1.3189514 -2.5255847 9.603358 -2.8865294 1.5545622 -2.4507573 -0.9551642 2.9972043 0.071331084 3.0678067 -2.060659 -1.6294563 -4.4964585 1.1084034 -0.42293757 -3.3195379 -4.684793 -1.4426458 0.8040729 2.8122525 -2.086851 -3.8490438 -0.35581854 4.708905 -2.5546813 -0.33429882 -2.18795 -1.0429655 4.4144087 -3.1337838 1.9828782 0.5241443 1.2532345 6.6627574 0.70298916 1.7427262 -5.2070074 -1.6752486 5.9127913 -6.7480564 4.212908 3.7082562 1.3465397 3.6485846 4.6425924 0.12567094 -7.976359 3.3746018 5.773099 1.4513012 0.39100248 -2.1225178 5.191455 2.6869779 -1.7407237 0.8342522 1.8182842 5.254678 5.6834126 -6.730802 -4.3449516 5.3566337 -3.2671266 2.6138778 2.595421 -2.5905857 -6.4194903 2.707806 -1.1792507 -0.37466803 3.5665731 2.4899118 5.08879 -4.754755 -3.6781478 -0.97429323 -6.0582423 -3.307036 0.38480258 -2.745518 8.765007 4.4539027 -3.170976 -0.9652883 -1.3119133 0.28756034 2.8549957 -0.32011917 0.59152496 -2.1375968 3.413859 2.2112117 -7.5687537 -2.538816 4.083401 -0.14069808 -5.778058 2.2328715 5.5499053 2.551154 -3.152884 1.2601459 -1.6185676 2.2926614 6.1840515 3.2053332 1.517618 -3.6107423 -3.3958554 0.124147564 4.669997 0.9269694 1.4281139 0.8298523 -0.08582428 -3.1363606 2.5924704 5.2989035 1.6968554 -0.16661271 2.7484193 -0.34653974 1.7283765 4.8527417 -0.09345324 2.193144 0.19610634 -3.0177488 5.8442736 -0.46301672 -4.2464523 -2.6381702 2.1688402 0.8062971 3.2090523 -2.7650712 -4.763878 -1.5044472 -6.0481634 -1.3251219 0.3189398 0.27863324 -0.81601566 2.361227 -1.8622919 2.3381958 1.1803687 -1.4338555 -0.34866062 2.3887894 0.45217896 0.9830222 -0.6067098 -3.2196474 -1.3312176 -3.515035 -4.1241627 1.0661043 -3.2733467 -2.3813334 2.8114781 0.2368709 -5.225331 1.4535922 4.5319085 3.1035805 2.9680347 0.21885811 -2.0303547 1.7658949 4.6624355 -4.6624093 -0.8372896 -5.9715858 -3.283267 -0.8587143 -4.3830724 0.95763886 -3.4595497 -2.7329617 -0.42337623 -2.3692317 4.66295 1.5458891 -0.5896238 -0.25649422 1.4480723 6.6211524 6.5404563 -1.9842203 -2.4593186 0.57553905 -1.8717458 -3.8922791 -7.1096325 -5.386355 -3.7533717 2.1225994 3.1676295 -2.9811108 -0.072328135 -1.8088758 5.159078 1.474646 4.27144 0.09859888 4.9998975 1.0373113 0.77537316 -5.624316 2.359437 -1.0913965 1.3746431 5.127905	5-[(1-phenylcyclohexyl)amino]pentanoic acid is a fatty acid derivative consisting of valeric acid substituted at C-5 with an N-(1-phenylcyclohexyl)amino group. It has a role as a metabolite. It is a fatty acid derivative and a secondary amino compound. It derives from a valeric acid.
4929	-0.5688464 4.8913136 -2.4456027 -5.1513357 0.64250195 -0.7241176 -3.8212335 0.8715675 -2.6983905 1.7504911 6.668033 -7.112851 1.2450702 7.054127 1.467521 -3.0791833 -1.7594975 -2.3687098 -8.546732 3.488806 -6.007379 -2.4479854 -2.5189223 -4.0081916 -5.7038703 1.2072619 0.69328845 6.5165415 -1.3465865 -3.4462805 2.9480321 0.09441344 -1.1756341 8.289638 5.873563 4.478031 -0.6622043 0.96603084 1.18821 -1.1717728 2.1605575 -0.024030581 -4.3383417 -1.2941028 -3.8074763 -3.119566 5.7082353 -1.9574515 2.5215058 5.4186625 3.8617637 0.31680375 2.7441392 3.5467045 3.4848282 -0.2455517 2.9900727 0.6461636 -3.1590338 -2.3808706 -0.8164318 -3.660362 4.1820693 5.7939334 -2.4778736 -1.6779337 2.2202666 3.552089 -2.6643567 0.91968054 -0.7426543 1.5330789 -8.529686 -1.7365973 -3.0434651 2.4955282 -4.5232763 2.5015304 3.8047261 4.508288 -2.3650093 0.77435637 0.4114554 3.4185479 -0.34829643 -1.1047719 -1.6250167 -0.16150454 5.819561 -2.6307993 -5.66123 -3.0549674 0.22204666 1.387726 0.77390456 3.7570474 -0.17608637 2.2053525 0.15074824 3.5766923 0.43525213 -2.466809 -1.8044705 0.61776584 -0.33451778 -1.4303361 -1.6616752 1.4971814 -1.7321823 4.4342465 -5.245286 -4.864521 -6.888664 -2.8670251 2.006546 -3.0177512 1.5839458 4.787754 1.1080492 5.508661 3.6390831 -0.35244554 -3.1378887 0.16776085 5.5056973 -3.7326171 12.011669 3.356086 -3.013505 2.9490223 5.5784373 -1.4275185 -8.028237 3.721492 2.70224 -0.62013453 -2.5185454 -0.40698564 6.470502 3.0872104 -3.31004 -3.666466 -3.6406968 4.320706 1.7847714 -5.4729576 -3.3707113 3.5348654 -7.8510365 0.2094599 1.3839207 -1.0001674 -9.009113 4.2920723 -0.6234006 -4.5786037 0.07984617 2.3058748 1.9890835 -6.134488 -0.57365394 -0.8928244 -5.8573484 -4.1018996 1.7648335 -1.8471562 3.6868355 5.157424 0.1992689 -1.2728169 -1.4518538 -0.18050238 2.2256644 -0.09759563 -0.20485754 -3.3605552 3.6939323 3.2522693 -3.2697198 -3.7275312 1.9720163 -0.70006216 2.2216418 1.6096681 4.112897 0.7021627 -1.4955088 3.4383364 0.8264115 1.9601316 4.992873 1.1205552 -2.179655 -4.520301 0.9933582 -2.3222244 -3.3141682 -1.4449995 3.3017943 -1.3477424 3.1590543 -2.3477347 1.849727 3.7821698 -3.1435745 2.036181 -0.89479774 -0.21624067 5.2518506 -0.73755133 -1.4047716 2.489019 2.8041368 5.6440005 0.7415225 6.814525 0.54839844 3.9909725 -2.4057333 1.2942339 0.6376118 -8.442198 -3.8035824 -0.14255819 -6.8703036 1.2873287 4.3715706 -4.9049597 0.7794351 1.1812224 -1.2360455 4.3874464 -1.6057259 -5.683036 3.2655807 2.7696183 2.032749 -0.085636824 3.9688792 1.5224184 0.69340664 -0.07920319 2.6355617 -2.9982445 0.92134005 1.79237 2.3288043 -0.6649663 -0.6100426 0.80834115 1.7522382 1.5575737 5.671562 1.385899 -3.3686028 -1.3314774 3.2509274 -1.1638689 0.7339 -1.0629706 1.2805718 0.12267856 -6.6345844 3.3948216 -0.63257337 4.2987056 1.0105557 2.035288 4.281322 2.9783437 0.8303819 -2.0104692 2.5165336 2.6612558 8.024257 -5.7701607 5.979384 1.3601073 2.0020485 -1.7338299 -3.4485307 -1.8685467 -0.53569627 6.318003 5.19936 1.3750734 0.3774507 -0.04430521 1.62376 -3.4257772 3.5647502 0.8088733 2.9542387 -6.836141 -1.8047818 -4.9919095 -2.1735418 4.484764 -2.4347053 -1.4653285	Prometryn is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.
7098621	0.51202965 0.9483448 2.254069 -3.8833995 -0.2525847 -5.714434 -0.014677405 2.3108387 -2.1703348 2.110212 3.5425894 -2.8054705 0.40968737 -3.580994 -1.720817 -2.8510177 -1.8546326 0.28022075 -2.336307 2.4447384 -5.7683296 -3.570468 -4.0798697 -5.283464 -0.8638696 3.3624408 3.562107 1.4603777 -0.8829744 -3.5337207 -1.3460087 -3.7957609 -0.011994358 3.5353098 1.8467262 1.9273885 0.5580654 4.0893593 0.40521827 5.991884 -2.5852966 -3.1674554 -1.0709356 0.6926179 -3.6844125 1.2462789 0.2353916 1.0460786 -2.4479911 2.4295046 4.1619673 1.1316186 1.445088 2.8004408 2.5991786 -0.8791926 2.9180498 0.15552472 -1.15638 -0.5203002 0.71694136 -0.9789521 2.7857482 1.4289705 -2.3363142 1.4432323 1.5236756 -0.31703654 1.0427227 -0.06597394 0.81332195 2.7868388 -3.704085 -0.7590814 -2.635822 -0.04246255 -2.6117234 -1.8663279 -0.46430674 2.607922 -2.6214209 -3.5895894 -1.9315249 2.495442 2.374302 -2.304855 0.56582004 3.7382095 -0.61134946 2.350062 -0.81189865 2.0263197 -1.3351113 2.3067315 -2.076386 0.78674805 0.6377859 -0.9758458 -1.1826934 0.29546988 2.2889862 1.7694356 -1.9538597 -1.8286192 -1.2243595 -2.0645275 -0.30660734 -0.6689986 -0.04906523 2.8689988 -1.3761846 -1.9070313 -3.087919 1.087667 2.0716565 -1.3306992 1.8309121 0.7642462 1.4369323 1.9922996 3.6449747 -1.3713413 -2.7284164 -0.7116644 0.17896366 -3.4806962 3.791184 3.6484187 0.59354913 1.1933969 4.2490525 -0.16955543 -3.0716872 2.413905 2.496607 -0.5863468 0.11006258 -1.4977385 6.8701925 -0.28012425 -1.1683346 -1.541493 2.8024616 4.5423927 4.4615192 -4.25077 0.31947812 3.3430889 -2.509003 0.95341885 0.4428187 1.5882359 -3.0098088 -0.0967488 0.4576963 -0.26462185 4.3507605 2.1469774 2.6920087 -0.41392544 -4.427686 0.4929408 -1.3575807 -3.2326672 1.6138737 -4.886059 3.4677832 1.0996389 -3.3513463 1.6156976 -1.1207966 1.5785861 1.2277973 -0.79676604 0.5373275 -1.3424082 5.619663 3.6999059 -2.4706357 -5.516706 4.4267645 -0.23885754 -1.1055737 1.735777 2.777091 -0.048088748 -1.8843971 0.429422 1.8403286 2.864875 4.444215 4.6481814 -0.5263515 -1.6416117 -4.478178 1.6160096 1.7386227 1.94879 1.4264823 -0.43035161 -3.8632343 -0.84739375 2.1458635 3.265115 -1.2579252 -1.4498247 2.1746318 1.8274648 1.4508575 2.8731668 0.15319254 -0.0658355 -0.37554905 -0.55230904 2.264015 0.8475724 -4.1395383 -1.216097 1.6850058 0.41562963 1.1498328 3.6192145 -1.597831 1.7286791 -4.7182198 -0.78294885 -1.6311713 1.3312826 -3.77788 2.651697 -1.6419508 1.3983804 -4.4680862 -1.8295813 3.1436334 0.15108971 2.872518 -0.657918 -0.09643546 1.4080799 4.157758 0.49162772 -1.2769278 -1.3676311 1.5960214 -2.5354934 -1.6131917 0.747332 -3.5862358 2.0417614 4.7194495 2.432271 0.24209332 2.8197916 -1.9153949 0.74157506 2.9498148 -4.569021 2.28413 -0.55872 0.7775972 -3.4083517 0.9529245 -1.337622 0.8759172 1.2855008 2.9188936 2.0925868 4.8979964 -1.8133472 -2.0837753 1.388757 3.8412364 2.6268175 3.7213578 -1.5240762 0.21954298 -0.0757058 -3.351605 -1.1338615 -1.6168482 0.27978235 -2.7241573 -1.1660372 4.132173 -0.65749824 0.0014888197 0.77510107 2.1832492 -1.8983474 7.283204 -0.63976735 2.6443515 -1.8892682 -1.6741787 -4.5098853 -0.95102066 0.6247479 4.79506 2.4665911	L-cysteinylglycine zwitterion is the zwitterion of L-cysteinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of cysteine. Major microspecies at pH 7.3. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a tautomer of a L-cysteinylglycine.
52929771	4.355614 9.430805 1.9206698 -6.042267 2.8045459 -7.4898305 -3.1638126 6.6821337 -4.7430778 4.7662888 8.743444 -8.378392 1.2587043 -0.67466533 -0.9245261 -3.2859526 -0.7233536 6.4870315 -13.0061 1.9849296 -6.827447 -4.729523 -1.8900659 -12.829963 -5.6971917 7.2643833 -0.0010971716 9.896438 -6.184785 -5.834045 0.7435748 -3.7755392 -2.0079567 6.1582403 9.915223 6.8805075 -3.692107 14.530431 -2.900637 4.3020554 -3.0605664 -8.087808 -2.7946382 -4.11413 -11.311013 0.8731354 -1.252775 2.8465934 -0.97563547 5.856585 9.470117 4.387187 6.9778385 5.937329 6.4874296 -8.390708 1.230025 -0.5983854 -0.96659106 -5.539992 -0.8250392 -12.717318 3.230156 15.813676 6.516701 0.7432479 0.043296337 -2.967586 5.332765 -2.2264862 0.5021823 -0.6285771 -6.802704 7.165217 -1.7704653 2.4752986 -3.5970008 8.474027 2.2879815 2.3647711 -6.0978904 -1.6839244 1.3688282 7.0495763 0.6999631 -1.0882701 6.520776 3.9659226 15.02914 -7.231775 1.9086814 4.9414873 6.9855285 -3.039264 -0.8579091 -0.074549675 3.8222861 -1.3826288 7.337544 7.482436 7.875033 5.9403644 -6.882267 -2.1342096 -9.0190735 4.0816593 1.9214731 2.1515434 4.8422103 10.516688 -6.331608 3.4006045 -9.678261 -1.8658282 2.6273448 -0.18302557 -5.0118895 3.4054246 7.6267986 9.224979 13.886998 4.044856 -10.163951 -0.19326292 5.738047 -16.728388 9.498418 13.489669 -0.21527267 8.7653055 11.865897 -6.582802 -5.798982 5.805772 10.50389 -3.4025931 6.032239 2.5394275 15.16236 1.0804158 -6.467152 1.0069716 0.32611892 5.5844035 14.089092 -17.344482 -4.8459435 13.8315115 -10.225849 1.9762466 5.0209723 0.22279721 -10.246078 2.9144685 -5.319266 5.234971 7.333916 13.765065 17.162922 -1.951691 -10.442368 3.05799 -8.1589775 -7.490285 9.115508 0.6094014 9.0153475 8.699595 -5.847131 7.312694 5.9219646 11.017488 0.08125836 -0.79748994 -3.2320392 -0.54225516 16.9753 4.7183166 -9.794842 -11.534491 -0.36156586 1.7652061 -6.031506 0.41857746 8.933452 5.252745 -0.71861696 -0.32540095 5.8248816 7.694773 2.5695405 14.906585 -1.6270494 -1.9082284 -0.13559216 3.5715184 2.5965948 6.025866 3.1116536 1.4854414 -7.672507 -1.2353618 5.3792996 3.7827485 4.180318 -6.3537416 -0.13815671 -1.1889089 1.2060349 2.1535394 -3.4308343 -0.59421825 4.7815638 -9.035043 -0.67540574 -0.9851 -5.8659005 -0.50421107 11.994022 -4.530785 -5.301194 5.320039 -4.1385007 6.0357385 -19.229597 0.36819407 -6.7747 0.5493176 -6.2004595 6.9281363 1.2071642 4.0830812 -4.5091863 -4.55352 0.9239432 -1.3279667 12.989138 -0.91415304 -6.324109 -1.6239126 -0.8342222 -2.8656013 3.944121 -4.092161 6.5915365 4.256966 0.107241064 -3.5709388 -2.4977856 8.690733 5.9652934 -0.40210915 -0.5380514 2.0366821 1.9144261 -2.883366 5.886155 -10.247339 -7.9992285 -2.726926 2.0511975 -5.655502 -0.17450052 -4.9902096 7.3216825 -1.0561819 2.8226752 -7.5705175 7.8784647 -4.773247 -4.628758 -2.4792824 1.3185979 -1.0934578 3.2894144 15.102155 -4.4471207 -7.606206 8.306661 -3.6579 -3.0555155 -2.0734146 -5.342324 -2.0782027 10.312935 2.8031974 2.2657702 -2.3357797 6.831014 5.316876 7.510557 1.0744622 7.266719 -1.8489529 4.69759 -6.918204 2.6378062 1.0016596 4.8782697 6.2358885	1-(1Z-octadecenyl)-sn-glycero-3-phosphate is a 1-(alk-1-enyl)-sn-glycero-3-phosphate in which the alkenyl group is specified as 1Z-octadecenyl. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-).
122706246	1.686532 11.80963 0.59231925 -2.554719 3.6916401 -16.630627 -5.2329607 7.0058613 7.2044044 5.009293 5.916766 -11.95938 -3.2885942 9.2378025 3.863614 -2.296698 2.4188313 -2.756952 -20.732624 8.0792 -8.887778 -7.905069 -12.354375 -4.3000593 -8.820421 0.6550052 -2.4319336 7.542486 -0.092073426 -8.904866 2.9849067 1.7141433 2.5275111 5.276052 12.894315 -0.07422711 0.0060620066 7.7366123 3.7681923 -2.865416 -7.074607 2.9174573 -3.3940036 -3.0339775 -8.324456 -1.0071609 2.391844 1.3583848 0.639677 6.737077 9.302173 -2.6352623 4.463972 4.615773 8.426548 -2.6328657 -0.63575435 -2.238 -5.4729724 -6.208893 -0.26041454 -5.47249 5.149713 5.917496 -6.791654 1.2760742 2.4547725 3.171972 0.79847646 2.4097693 0.24105312 2.663547 -10.548002 1.9567261 -1.9681921 1.0044227 -10.156861 8.312048 2.3384404 6.292117 -3.7591465 -4.35013 0.322835 5.97189 0.009259699 -0.84722304 8.002959 2.7961016 7.2916613 -7.014926 -3.4704962 -3.745551 1.6711582 0.06800801 -3.5631137 -0.07880834 6.294197 -0.8044605 -0.45490628 -1.3599674 3.960666 1.1668899 -8.401734 0.275216 3.8072262 -2.061364 3.940406 -1.1562555 1.3603091 8.122192 -6.3233385 -0.84558976 -3.673746 -2.4451895 11.008033 -2.9712281 0.56502974 2.0747216 10.625574 6.3246717 9.198236 -1.548823 -15.794301 0.01126264 6.9906096 -10.427183 18.494005 7.151746 -2.7325315 7.6778913 4.8777823 2.8707104 -10.355951 11.34167 17.188917 1.9711566 3.6170735 -1.420563 13.024129 9.963983 0.7388958 -2.677965 2.9299998 6.655891 14.985735 -8.096514 -4.5692797 14.4820385 -13.066902 1.2994597 10.008894 0.14188397 -15.479873 1.2097459 -2.779613 3.2757814 12.201512 9.77291 11.09372 -6.2095537 -5.7941346 -0.8248584 -12.0180235 -4.5965204 2.5557585 -8.992447 21.891693 5.9799705 -4.5683103 -1.9708288 2.6552017 1.7335225 9.415809 -4.1226444 1.7662885 -2.5930865 8.102387 1.9046332 2.0438733 0.06323907 -1.4973437 -0.52768004 -2.290459 -4.505301 9.404593 -1.4958034 -1.4780737 -2.7609549 0.5124784 -3.250871 12.366457 2.7599142 0.85589266 -2.3246284 -3.487056 2.2805166 -1.218771 -4.0060062 -1.2768018 -1.6595094 -0.58667874 -4.7946844 6.3609743 9.1931505 3.5705886 2.4155173 2.0155208 -4.8147683 7.2544503 7.667326 2.7889252 2.304302 -1.4260763 6.826056 -1.4470351 9.217318 1.1612905 6.0316615 3.9948077 -2.6768718 -1.4205812 -12.72179 -4.9482875 2.9918666 -8.283227 -6.4983153 -3.4409802 -3.317277 2.5395317 -2.621736 0.2760085 7.4753227 -1.9316335 -1.3224945 -0.9307742 2.3250217 8.971948 -1.2538879 -2.3970363 -3.55015 0.76723707 -4.4352746 -3.4540892 -0.8985196 5.437987 -1.4233294 -0.12304204 -5.079333 -1.9809331 -3.4608436 5.3476443 5.0543404 2.775667 0.4069825 0.9661626 8.284416 -1.6719463 -12.933567 -3.2911909 -1.0645841 -4.5015154 -3.709701 -0.2738326 2.861527 2.3638525 -2.1094732 2.1610026 3.2473187 1.0480361 0.0593597 0.4868533 3.6958656 5.328098 -1.8236624 14.044585 1.9701996 3.173478 -5.8370757 -0.37414467 2.3297322 1.7522604 -5.5514035 -1.7521849 0.81752276 4.8628836 -8.478891 -0.5079155 -5.560315 3.0410273 -4.6879086 5.9731855 -2.1497195 8.487678 -5.3835344 0.77476156 -9.019784 -2.7633536 2.2061646 0.16882417 2.9795992	D-alanyl-AMP is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of D-alanine. It is a purine ribonucleoside 5'-monophosphate and a D-alanine derivative. It derives from an adenosine 5'-monophosphate. It is a tautomer of a D-alanyl-AMP zwitterion.
10410732	1.266873 5.842115 -4.8748174 -3.2671711 -2.6282988 -5.020782 -7.8023853 3.2520633 -0.06485134 9.639333 9.294422 -8.72117 -0.16226262 14.29009 6.9827437 -4.8687983 8.858292 -1.4433768 -13.134891 5.915223 -7.186191 -12.356709 -9.10395 -2.4296978 -5.4755697 2.0070798 -0.3542142 13.739748 -4.835019 -8.891758 -1.9257162 -0.57775056 -1.329895 8.951958 7.1222134 5.8125305 -1.5773745 7.2164874 -4.0403175 0.66625684 -3.6422179 0.4332041 12.467482 -2.708277 -4.58916 -2.5212646 4.721948 -3.338183 -2.9134104 7.3155365 7.288341 -2.4304085 6.718229 3.1372883 -0.12505363 6.1367035 -1.5208435 2.2235303 -2.2261925 -2.5340285 6.3604 -4.3346453 -2.9549909 6.3983073 -4.4214673 -0.3332966 2.25937 5.5890007 0.36961028 -0.2507285 -0.47591642 0.6978145 -5.726064 -0.5512801 2.0222661 -5.566349 -1.5358813 11.567547 6.9093614 8.803527 -2.41561 -3.2850943 1.2516053 8.303442 1.4279088 -4.4016376 2.0353386 -4.204014 14.246422 -4.9450765 0.6054693 -0.21129036 -2.3221848 2.0828824 -2.1530428 5.7971296 2.454871 1.0716372 -5.833617 0.56708246 -3.9138784 -8.146187 -10.35403 0.49664658 5.6290407 2.7894602 -3.3926318 -8.987601 -1.8542234 6.898337 -12.47111 1.8571345 -1.2318568 -3.447311 6.247784 -2.975306 0.45098084 -1.9344462 2.6428273 11.739207 4.680779 1.6754196 -5.7182126 -3.7950807 8.735632 -10.925137 11.436312 2.0019732 -1.6834872 8.68663 7.8023047 0.27193782 -7.0323906 1.5777347 9.59473 3.039153 3.9200513 1.720894 9.233371 10.000327 -6.2226086 0.036975026 -1.1056628 4.7187095 4.4347982 -6.767695 -7.727347 4.853665 -6.1379447 -1.1863074 1.1038557 -5.713473 -8.55946 2.1493537 0.89810026 -2.593684 7.109522 3.7883084 5.411416 -5.3622336 -2.4622319 3.8694153 -7.613136 -3.9032242 -1.7554485 -2.509389 7.598252 2.260802 -7.224704 -4.4725623 1.7686695 3.8447416 2.3114243 -0.07152868 -1.8814591 -3.3394885 1.9946066 6.6786866 -4.4106135 0.120877236 0.069086015 5.6806197 -8.62324 -1.4142075 4.063286 0.9441736 -7.347171 6.3136997 1.5683728 2.4939628 8.845582 7.0641437 3.693347 -2.6541202 0.021363601 -1.6670551 7.2750406 -1.1338931 0.6374686 0.19606629 -0.7060742 -8.081729 5.5487633 9.067493 0.021107651 5.487283 3.6840189 -2.1818419 5.0628724 6.448543 -1.0892408 5.4653506 -0.0892383 -4.2530937 4.69259 -0.15789218 -2.5835955 -1.5386109 -2.3103786 -0.5468197 3.2420912 -4.849939 -5.397869 0.89564264 -3.2968411 -8.126812 2.5204816 1.7849529 2.135855 0.4999664 -2.406052 4.019945 4.3408847 -6.793511 3.125211 3.1045568 4.3127275 -1.3989013 -0.6254613 -8.223605 -4.626028 -1.4341573 -6.102103 0.8759316 -5.38163 -3.3344443 5.2947855 1.4645878 -5.241537 -3.858891 4.5054183 3.959037 0.14974989 1.4080497 -3.2792864 1.9118555 7.3710475 -3.4984615 1.8262765 -3.595258 -4.134572 -2.7459838 -6.43395 3.1380372 -4.6397834 -3.751916 4.2684436 0.6082361 3.3943262 0.7979276 0.27744916 -0.8112928 -2.1830795 10.776091 8.106352 -3.331292 0.055837244 2.3288639 2.4449341 -6.854414 -12.321502 -4.311632 -1.2077897 4.0203533 7.243032 -6.563923 -5.594338 2.8719497 10.157962 3.5146618 5.2436314 0.3863112 12.158114 1.8699529 -2.77826 -10.241413 4.6541295 -1.2084264 1.6882837 7.1484475	Melemeleone B is a sesquiterpenoid with a quinone and taurine functionality. It is isolated from the sponge Dysidea avara, and exhibits inhibitory activity against tyrosine kinase. It has a role as a metabolite and a tyrosine kinase inhibitor. It is an amino sulfonic acid, a sesquiterpenoid, a member of 1,4-benzoquinones and a member of octahydronaphthalenes. It derives from a taurine.
71491931	8.151151 17.43488 -8.528011 -13.199976 -1.0598416 -15.580168 -22.432621 7.4398074 -10.336083 5.4921036 17.333061 -15.545249 -3.0237303 19.199142 -1.1932976 -2.703261 23.850967 2.018272 -23.084995 22.028078 -20.471752 -10.636033 -10.348072 -19.936192 -7.2335167 -0.4540808 8.20158 19.8252 -0.09919531 -5.4952474 1.9953525 3.180519 9.737204 18.295004 6.824135 7.149821 16.173948 8.900097 -2.543841 -1.4014752 -15.073388 5.8401318 10.814909 -12.1552105 -1.8186903 -1.7658378 13.0748205 -14.674279 -6.8160143 5.332876 18.360094 5.3231344 4.267255 9.492251 -8.88224 9.946104 -0.34919405 -2.9324193 -12.941863 -5.311404 13.151169 -1.3291446 -3.105942 11.760904 -5.4661126 6.168757 3.5574088 6.800448 3.3277423 5.0069175 -0.5873282 7.087347 -7.962968 -4.4624534 -6.40041 -9.392155 -1.5754759 21.16927 30.155245 18.022917 -1.0511397 -14.557252 -4.675369 11.641306 8.959397 -17.983023 -0.66233945 -1.889501 34.11464 -10.070736 -8.823098 -17.185537 -4.971793 6.6886635 -5.5589895 13.645506 2.0425608 -8.884996 -20.324263 10.154945 7.755373 -20.058102 -19.374557 -7.700572 9.133837 8.180263 -3.4377148 -6.6790667 -7.1458874 15.351409 -9.799534 0.51052755 -0.2594513 -3.7067766 18.642012 -22.835709 0.38826925 10.963942 6.7617226 20.119041 8.661076 -10.5261 -16.297308 -4.4502454 19.265245 -16.372934 26.70301 15.121357 -4.2020054 12.074545 16.614632 0.3447334 -38.03379 19.14291 34.245033 12.22968 2.0887518 -11.857071 14.407669 19.152727 -1.7884727 -1.9222536 3.326727 13.772393 16.686144 -28.616611 -17.632763 18.895826 -12.365518 5.8270273 5.720567 -6.9706507 -17.87988 6.6380863 -3.7348526 -7.2041435 21.138365 7.433737 4.0553093 -17.845274 -10.019256 -7.047206 -17.52552 -7.707645 1.0314081 -19.309559 33.857574 7.047809 -10.912288 -8.970178 -7.729472 -4.592145 27.32817 -8.166652 10.328094 -7.7980795 8.701271 3.8831708 -13.731497 7.693191 21.116007 -0.20976418 -14.7936 0.041202918 20.352938 -1.4250672 -15.45041 7.8195734 -1.2671244 4.7379327 28.161306 0.009959329 4.1596236 -13.256182 -10.870903 -5.4741178 10.996709 -6.675109 -1.2223523 6.0720453 9.767368 -11.3617115 3.9992402 8.809966 -2.0592809 8.810624 2.2365737 -1.9775395 13.357336 15.073345 -5.522814 17.978975 6.8645916 8.407123 28.384153 3.0201864 -9.217164 -5.4700646 -14.267151 0.8644819 17.331589 -13.173498 -24.533203 -8.538942 -15.136137 -2.5852714 10.5133505 -5.2024617 7.218019 -1.8630762 -1.4583485 21.113255 4.022351 -9.209111 -1.9194307 9.834046 -5.658854 9.731135 1.2821149 -4.4728923 3.4168262 -15.911198 -19.857197 12.627618 -4.984208 -7.6576934 13.943037 10.879029 -18.69284 3.4323075 12.311437 16.614897 19.432222 0.4144083 -22.56853 3.198234 16.761171 -21.078817 15.057154 -18.05657 -17.202559 -5.8710027 -8.645479 9.810758 -24.770048 -6.729064 3.2092268 0.3176588 9.830898 4.2148986 12.200685 -0.3169524 4.911924 22.199972 29.592718 -15.2748375 -2.9369974 4.1239376 -8.278962 -4.4440966 -28.089348 -8.819805 -16.26308 12.776901 4.8092732 -10.717022 -1.135977 -7.924387 8.271796 -1.1793387 10.8705435 -6.4420576 26.735584 -5.168562 1.8304605 -26.806334 6.8536277 4.527385 7.066724 18.10733	Cobimetinib fumarate is a fumarate salt prepared from cobimetinib by reaction of one molecule of fumaric acid for every two molecules of cobimetinib. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a fumarate salt and an organoammonium salt. It contains a cobimetinib(1+).
49859627	-5.6656346 4.298497 0.6392758 0.91662323 2.0081582 -15.751837 -3.430798 0.03565699 3.4534166 4.992013 3.3005927 -8.436078 -2.2725687 11.160894 8.842511 -3.560817 3.5273416 -3.0888474 -20.79365 11.301524 -6.986568 -7.512821 -4.5668926 -8.323397 -3.9872406 -0.09933899 -0.36036152 8.909183 -5.7802525 -5.687627 -3.400228 -2.3326213 3.369244 7.4799356 8.265138 3.9385805 -4.0950065 8.332625 0.066104196 0.6526467 -4.833397 1.908321 0.5431084 3.1039588 -3.836609 -3.7122803 7.318614 -0.7959844 -2.3765523 13.137277 7.787396 -0.6136636 10.09387 4.166559 6.32335 -0.39291143 -6.842101 0.24881305 -5.0588446 -2.8768861 0.3483798 -5.7287765 -1.4516408 3.9908254 -6.0131207 0.50111914 -0.87101406 2.079041 -1.1717291 -1.0143307 2.0359535 2.8887784 -4.455687 1.243041 -2.4010003 -4.790363 -14.247507 9.840629 4.14542 9.062542 -1.1858594 -5.406105 -2.0516188 3.6053834 -0.5481025 -0.8968493 3.2336802 0.8744855 7.8283167 -1.8234328 -1.6801999 -1.0897148 -1.7123166 3.4288757 1.6830176 -1.2304492 6.7848697 -0.21424313 -3.9539156 -1.2529974 -1.1839355 -0.47905883 -11.831971 -1.0367659 7.883723 1.6781514 1.6083938 -4.615665 2.9218569 4.2446537 -8.017192 -0.095230594 -1.8795068 -3.4072936 9.948515 -5.6082654 3.1844482 2.5227592 5.014026 10.2982235 8.411689 0.35125828 -9.416745 -4.574875 8.921897 -12.976137 12.130963 5.493304 -4.646486 7.898731 5.867903 0.4269253 -8.342221 10.365843 12.262897 2.2723548 2.8237247 -6.423419 8.084532 11.5380535 -9.430922 0.4941137 1.3655269 4.194892 21.05208 -4.847109 -4.9537706 7.7926626 -10.167306 3.6787486 10.048264 -2.0094144 -11.198199 0.90264773 -0.3658048 4.5278826 10.355735 3.1986957 11.010937 -6.26253 -11.29888 2.0401192 -7.002323 -1.3255882 7.3885813 -5.811237 18.128633 6.335093 -6.1024528 -1.9319766 4.029684 6.4776278 8.04151 -2.3259354 0.8702372 0.37989524 10.552877 9.406311 -3.4358747 -3.5829709 2.1480849 3.6269665 -5.668559 -2.3926237 4.8631573 -1.9210396 -3.458584 -1.7525545 2.7235625 0.67199314 9.6148615 3.6611564 2.3595245 2.7445517 -5.6724114 3.3197415 3.363511 -0.14627285 0.48112935 -2.1689882 -0.50677806 -11.25176 7.6878495 7.9400573 3.3495324 0.94345635 -1.4887791 -1.3502922 5.813864 7.6633506 -3.1302605 4.37703 -3.1325378 -1.6301252 2.2542794 5.817406 -3.6924486 2.9027622 0.7394787 -6.993924 -1.6037312 -5.5769258 -3.4061923 3.737083 -9.110645 -5.885846 -0.021759868 -0.28494686 4.4307494 0.05099321 2.9580424 8.031249 2.4321117 1.0153819 -3.0803568 -0.33053508 5.59904 -0.51202667 -7.4107776 -3.3779447 1.3556523 -7.304526 -1.4996417 -2.6705215 3.016459 0.27753377 5.971671 -5.881485 -2.9868488 2.3975353 1.5516112 6.8006096 0.19690152 1.4525535 -2.088479 3.6233895 2.604985 -13.617361 -2.2383647 -2.3844094 -2.4687552 -6.798017 -3.3093786 0.43446535 -4.435836 -4.2298317 3.0034266 5.5850387 5.1505704 4.607994 0.97717863 -3.21857 1.2731842 13.059721 15.684771 1.9321747 5.0312123 -0.7265112 4.8344274 -2.552408 -6.9293838 -7.7352333 -7.6772885 5.246947 11.779765 -9.786781 3.975471 -1.7012112 12.677871 2.6423788 8.308791 -2.1383588 14.054104 -3.3630898 3.3651683 -6.682731 -0.71326965 0.19797435 8.980006 5.047956	4-methoxyglucobrassicin(1-) is an indolylmethylglucosinolate that is the conjugate base of 4-methoxyglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a 4-methoxyglucobrassicin.
25171912	2.6643655 11.208902 4.154142 -11.902185 0.34021208 -27.951048 -4.438873 7.346804 1.8689792 9.837185 9.147059 -19.121346 -4.4055557 5.549371 4.046685 -11.594458 1.4410272 -2.5522685 -36.32447 10.642893 -15.640744 -18.062 -9.424437 -22.877653 -15.388678 7.0330243 4.401457 23.303644 -10.30742 -11.724825 2.1080265 -9.550464 -2.830283 17.909697 26.184795 7.8625894 -10.958226 26.058987 -2.4468484 8.668666 -9.799969 -7.0493174 -1.7574458 -2.1288643 -18.344389 -4.039631 -3.2188504 9.378036 -0.19972722 29.772305 17.269928 1.9814655 16.327833 10.414728 17.436693 -7.0179963 -2.8783326 5.6435223 -3.590391 -8.230962 0.55674046 -23.478128 2.5622146 25.868834 -1.2800193 4.0612516 5.5688505 1.8340721 6.980346 -8.130693 0.2257669 3.1487012 -16.885818 10.850571 -4.4519877 -6.1900826 -20.79289 22.391094 2.9736114 9.941709 -16.55493 -5.0331964 -3.4117868 15.178692 7.9510827 -6.0173135 9.481551 4.9044385 27.39555 -10.139659 1.5878321 7.633053 4.4970565 1.917284 -0.4042424 -3.7781525 12.047321 2.3432062 4.4361978 7.434571 12.807378 5.2455544 -19.480528 -1.4112957 -4.631024 11.611505 -1.1723616 0.5190147 3.8026352 16.32593 -14.340696 10.018458 -8.843552 -5.06193 12.108174 -7.503746 -4.726659 13.487272 16.584215 23.29538 23.801476 8.286206 -17.708216 -4.8321266 9.629852 -36.756508 27.792192 20.421297 -8.104337 13.467096 19.566795 -8.10231 -17.920208 22.757036 25.54137 0.84598917 10.451612 1.5907422 31.391706 10.837565 -19.015732 1.3606179 -0.26940483 8.861669 34.53156 -30.510254 -14.131693 26.265453 -21.066454 3.245672 9.113471 0.096450254 -18.368675 9.0819645 -3.6187932 7.656931 21.77515 23.81405 36.150967 -4.1905694 -29.538628 5.998962 -14.085022 -12.061429 11.924122 -0.92041236 33.920025 20.242325 -18.906282 7.1584554 12.715879 27.352636 3.523135 2.8274276 -9.6657715 -1.8078883 30.391632 22.303213 -20.587534 -23.784826 -5.2181053 7.4106727 -16.108562 2.9005384 12.432445 4.10341 -3.6512163 -2.9297738 11.600977 14.278843 9.59486 25.482355 -0.48293263 3.6050067 2.411816 4.190897 7.5656495 9.007204 8.4530115 6.5996246 -8.379595 -4.2539744 11.779589 20.458834 6.4184904 -9.784866 1.0350035 1.0486486 4.071223 11.289047 -4.6360574 -6.648293 -1.8757237 -16.697142 -4.440388 7.0838523 -9.6584015 -3.6947362 14.810531 -8.982582 -8.965726 6.7756567 -10.562373 15.098844 -28.782816 -4.606732 -16.160301 7.3124623 -2.932896 17.801678 3.1233292 8.3150835 -4.1488843 -6.2154016 3.4584062 2.5662236 25.965887 -1.736944 -21.073906 -5.8594956 -7.0196185 -1.120586 6.7383604 -5.8103485 10.360544 7.1737075 3.9459682 -11.816285 -10.938538 4.8535323 9.388437 3.176899 -6.7307987 6.539116 4.858679 2.3416297 5.876172 -19.904734 -12.782102 0.21504615 -3.1940677 -13.076561 1.2576054 -7.914009 9.641126 -2.4940982 7.2037926 -1.8311123 17.333914 -4.342315 -4.844893 -10.179005 1.4520022 7.2124887 16.603271 21.065464 -5.3366637 -8.927256 17.043154 -2.8078995 -13.023673 -0.89786565 -4.417364 2.2694569 22.34141 -3.162503 -2.511379 -5.641773 19.979542 11.358888 19.387821 0.48421535 24.597616 -5.0947824 4.7376003 -25.708755 4.463395 -3.2170258 12.856644 11.377784	2-O-octanoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid, a polyacyl alpha,alpha-trehalose derivative and an octanoate ester. It derives from an alpha,alpha-trehalose.
14187216	-2.125464 1.0076057 -1.938792 -2.8672848 0.22228605 -5.0115886 -1.3971775 3.2074172 -2.0044692 0.7636328 2.554931 -5.860863 0.67463255 4.055405 1.7265811 -0.20552437 1.1081023 -0.102144554 -8.032409 2.8645644 -4.829161 -3.1267738 -0.7697857 -4.8010473 0.5485738 0.5743746 -1.0565326 3.7423277 -1.720494 -2.0845432 -0.34091762 -1.45676 3.285615 2.2050178 0.6234993 2.2681217 -0.44050187 1.8798485 1.120622 1.3164617 -1.7510045 -0.5459368 -1.1782943 -3.4032564 -2.1357846 -0.6701639 3.2298155 -0.60655034 -0.8918202 4.1836042 3.1759486 0.47683156 0.7910559 3.6883357 0.14890073 0.32434282 -2.4310937 -1.705304 -1.3142029 -1.4794185 -2.4680223 -1.3620839 1.3637393 1.6770073 -1.8008442 1.78824 1.3437567 0.017838994 -1.0985864 3.4505956 1.8636159 1.5193392 -1.7171258 0.51007813 -2.224228 -1.714177 -1.6294495 2.5639708 4.170424 3.7480557 -0.9636651 -2.5602498 -0.26094216 0.5670861 1.2233771 -2.1054301 0.6104293 0.80442256 4.4047093 -1.0458107 0.09333171 -2.7900944 -1.0111963 0.049719017 0.0800516 1.6557853 0.32902843 -0.73486984 -3.6070828 0.5372518 1.7288076 -0.952916 -4.0874004 -2.7841768 1.7906088 -0.25839794 0.09980446 -0.66822016 0.58728206 0.20155287 -2.4386022 -2.5639167 -2.987277 -0.46348786 2.947173 -1.7611867 2.821548 0.5624956 2.9093766 3.806583 0.8811528 -0.38316476 -5.250331 -1.0299777 3.4731221 -3.4013388 3.226274 4.8036175 -1.4028813 0.46533352 3.8583481 -0.0013347967 -5.186899 0.9626198 5.5473924 2.504727 -1.1329687 -2.3740423 5.3443737 1.5477467 -2.1150525 -0.20670548 0.35361707 3.4498067 7.189435 -5.223417 -1.8011665 2.6359076 -4.438378 1.4052181 4.2231035 -2.8294604 -8.038785 0.87965846 -1.1597229 1.7338936 4.944864 1.6307421 -0.13279769 -2.0436542 -1.6146815 -0.33109236 -1.6635789 -2.9073133 2.842764 -3.4696777 7.160226 2.093866 -0.84766746 -1.6696241 -0.4167039 1.7230661 4.3226743 -2.2439477 1.5996549 -2.0839336 5.696598 0.8608669 -4.5926476 -1.8392701 4.3146667 -1.75634 -4.6340013 -1.4857502 4.5478473 0.83379096 -3.4938967 0.7824018 0.7017163 1.2641767 5.059028 0.77270466 1.3554655 -2.0197675 -4.383545 0.7980673 1.2233028 -0.14092384 -0.014398284 -2.0907714 -1.4571233 -4.89206 2.260919 0.8139876 0.21917106 -0.8145044 0.13622634 -1.1293676 3.237691 2.0362577 -1.6082106 4.100316 0.28312036 0.96104205 3.362204 0.45721877 -3.003064 1.4228553 1.8091341 -1.4530158 0.81062794 -3.4760945 -3.50289 1.4714481 -5.761805 0.013876393 1.3989724 -1.69085 -0.85110766 -1.2938894 1.9585352 5.2751513 -0.15970506 -1.2213184 -0.96205854 0.23711503 -0.036376923 0.32333747 0.34500304 -0.40605474 1.3122088 -3.2871554 -1.1116501 0.9750643 0.92399955 -2.4058588 0.7781592 -0.63908035 -2.648869 1.7454373 2.2081656 4.12368 1.3603747 1.7038378 -3.071634 0.5941302 2.885313 -5.5840335 1.7296613 -1.9202505 -0.43396562 -2.894121 -1.7246406 0.6754195 -3.4337697 0.013236731 1.4962504 0.9754798 2.106511 0.923342 0.6500096 -1.3928576 0.9076042 6.7427497 6.883517 -2.455304 1.3554888 2.5439718 -1.221939 -1.3827845 -5.554605 -4.9509053 -3.690752 2.447301 4.412273 -3.70183 2.0595398 -0.40535876 3.7433155 -0.19175287 3.42284 -0.6882146 4.514588 -3.2519438 0.42927897 -3.4131243 1.9453131 0.22576338 2.6210098 1.8530408	3-bromo-L-tyrosine is a bromoamino acid comprising an L-tyrosine core with a bromo- substituent ortho to the hydroxy group on the benzene ring. It is a bromoamino acid, a L-tyrosine derivative, a member of bromobenzenes and a non-proteinogenic L-alpha-amino acid.
9109155	2.9401512 7.7707553 -3.557645 -4.9503355 1.6032705 -2.7793677 -9.061983 5.8041997 -3.3552804 4.0679865 5.538354 -6.579962 0.038122356 11.683535 3.8137863 -2.7015998 5.3664646 0.3153899 -8.564284 4.89245 -6.0520787 -0.5676246 -5.086281 -6.101522 -2.4059618 -0.3914697 -0.25265408 8.630925 -2.4978628 -4.5664773 0.85721266 2.4302661 2.9076824 5.4152923 3.4902983 3.8333476 3.0539808 2.8842342 0.035735533 -3.0447955 -2.9940588 0.8854858 3.3137896 -2.6110888 -3.1944122 -1.4467052 8.397253 -5.3708005 0.683547 2.5727935 5.16336 -1.5342629 3.317313 3.096525 -2.249989 -0.5762083 -0.5900307 -4.283986 -5.5332084 -1.9996275 1.3224329 -1.7269328 0.4371717 3.9260426 -2.826768 1.6253902 -3.2206063 2.039692 -1.5803521 2.2116678 -1.2888666 1.4156079 -4.6925364 -2.3839097 -2.053558 -0.88654184 -3.1213136 8.318234 7.48721 6.9061823 -0.5728221 -4.10401 3.1099405 4.447617 -1.2756338 -1.4336525 3.6711788 -2.7869282 9.542931 -5.616116 -3.5430205 -5.979098 -0.59976864 0.6238279 -1.4355797 3.9908414 -1.6929464 -0.12090218 -4.727335 1.9123312 -1.1202707 -7.3405457 -6.133187 -1.6234797 4.6598825 0.8299498 0.668484 -4.385976 0.17361298 3.701047 -4.0901723 -1.299238 -4.9736547 -4.7202625 7.820378 -6.6678166 3.4608455 2.3814776 2.988348 7.5478454 3.1390219 -1.6040778 -6.951612 -0.32440558 9.099032 -7.6741414 10.465922 3.4125316 0.2624654 4.3066216 5.1320443 0.9198178 -10.917142 5.727714 8.937458 1.3881183 -0.8557769 -4.146778 3.9072993 7.5489545 -2.5799727 -1.2756448 0.11528963 6.056341 7.5769415 -5.880684 -3.550208 6.687419 -9.228389 1.8407478 7.082604 -3.8791478 -9.987338 1.6351475 -2.1983151 -3.100106 3.8704314 2.8556318 3.0605083 -8.7542 -2.1881337 -1.1203353 -9.920549 -3.4717531 1.637845 -5.232915 11.311139 4.936238 0.016691923 -3.1092038 -2.4823291 -3.3596196 8.567119 -2.6252396 3.110538 -3.780798 2.0002809 0.72252405 -4.91584 0.9863246 7.0365753 0.6837864 -2.0748205 -1.7094399 5.929158 -0.45320967 -3.7426639 2.9659188 -2.5665128 -0.07662435 11.515463 -1.6630175 -0.8318365 -4.205457 -4.8509073 -3.0620284 -2.3858972 -3.2238178 0.02519228 -0.9792484 4.3782578 -7.074526 2.4755533 3.259305 -0.13234177 4.0481453 1.22523 -3.5577044 6.182467 4.6481204 -0.18018612 6.9240837 3.5480669 5.796439 4.961157 3.418774 0.26363206 2.103554 -3.5331593 -1.4259442 4.0434523 -12.1563225 -6.2415366 -4.7576528 -6.8308415 -1.7974274 7.685455 -5.9544063 1.0297735 -4.008108 -1.4364159 6.414393 2.7580473 -3.2739763 0.18582407 2.3109684 -2.1408536 0.7790594 3.2943614 -0.9838707 1.3736318 -7.7166905 -4.8793473 -0.3714498 -1.7797679 -0.7572099 4.123479 0.931365 -4.486854 1.1590748 3.5739722 5.7735434 7.4887395 -2.0587883 -5.301792 1.6490469 4.7953706 -6.374432 0.7899753 -8.717807 -2.869259 -1.9709885 -6.677211 5.010722 -6.73698 -0.83690536 -3.3674998 1.2548791 1.2220882 6.9962583 0.60944843 0.26040828 2.194949 6.446042 11.634008 -8.206787 2.1570845 3.3320916 -1.986163 -1.5407339 -7.142925 -6.231957 -4.566934 5.4083233 2.801437 -4.4148464 2.7945247 -0.7103149 3.6271584 -2.8792872 3.058932 0.22778517 6.8539796 -3.656349 1.0085073 -7.3397484 1.1527905 3.5212197 -1.762753 2.5253239	(R)-Fasnall is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has R configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (S)-Fasnall.
52950912	4.464467 7.9123144 1.8795264 -3.1904678 -5.877716 -14.696019 -5.5146184 -2.9008346 11.058219 11.982216 8.712981 -10.626936 -9.027546 20.17023 7.3014913 0.9012628 20.501223 -7.9665833 -22.911074 11.244098 -7.0830173 -23.295862 -14.34972 -0.44808617 -15.155321 4.9578514 -0.3958978 19.431152 0.87898475 -11.983305 3.7167947 1.8049386 -0.86074567 11.354664 22.561043 -2.1873398 -4.48477 12.041796 -6.4624276 -0.52148664 -14.122022 8.283875 17.359657 -4.7142386 -4.1280313 -4.4033875 0.41408962 2.9278316 -2.4040477 16.259243 10.922027 -10.757481 11.020074 -1.2478505 10.846359 12.466604 -4.110362 15.182202 -3.5681727 -1.1453092 11.383839 -11.720513 -4.0266542 20.148207 -9.147768 -5.1200233 4.18001 7.8419213 2.3628147 -9.884753 -8.415336 4.860022 -15.463929 0.47075108 6.4146285 -9.070113 -9.1590185 18.89328 2.9045973 7.786109 -8.476854 -4.838321 -3.0199797 11.259506 5.4685817 -8.142531 9.135212 -6.307035 16.699469 -5.161083 3.9449914 -2.2764473 -5.1580157 4.895162 -2.0635138 4.752555 3.996837 8.022794 -7.179349 -6.725744 6.869461 -13.69038 -13.51173 2.4387794 12.10292 10.173864 -8.143077 -12.50782 -4.300886 12.720344 -13.665882 9.543529 7.219788 -3.2410157 16.907265 -12.970862 -0.9191388 0.38775307 12.6441 13.218744 8.520133 6.781539 -10.493434 -4.2719374 14.883611 -24.471066 20.10257 6.246155 -11.546009 14.028432 0.9678873 4.6381407 -17.889929 10.9597645 23.233389 8.931706 6.4136963 1.0535886 19.170471 16.409925 -12.06161 1.318798 3.702931 5.89467 12.689551 -10.838003 -13.215147 13.2256975 -12.579264 1.0724261 -1.6096425 -0.96388996 -13.931396 6.1427464 6.515225 0.873636 14.927932 10.618534 19.9049 -8.758629 -14.690157 3.8077054 -9.575802 -4.5865364 -12.933985 0.741422 25.814495 7.0639453 -13.671629 -4.4517817 7.9430113 14.800233 3.3744597 1.8813974 -5.7015557 -3.8480084 3.0783741 14.422301 -3.56085 2.7237449 -11.586271 6.210631 -14.802684 -0.99538356 7.433986 -4.1692677 -6.8094034 -1.8695774 4.0317717 1.1629746 14.487597 8.345893 6.167616 -4.981812 7.7251844 3.9614928 10.2493925 -1.53841 2.814967 6.0532966 4.872776 3.2298965 9.323348 17.681915 7.6506586 4.9533157 5.973685 -0.4878514 4.323876 11.331481 2.7989068 -2.4090147 -13.076357 -11.259329 0.16776176 7.120595 -0.061537355 -1.4750671 3.7221878 -0.9082476 5.475556 -8.406879 -5.794212 3.2148712 -0.5752561 -17.511675 -10.0263405 4.595837 5.5943403 9.902729 0.422157 2.3798969 6.5106177 -3.7590384 0.0065520257 4.439585 10.3664055 -0.38678175 -11.214542 -15.375621 -9.312097 -0.46658307 -8.585215 2.6028094 -3.2929835 -1.6703777 -1.0488062 4.441602 -5.4119325 -10.802499 3.3780105 3.8375487 -8.259266 4.864229 5.6787796 16.357828 5.9224668 -12.465312 -0.07807304 2.8061118 -15.653518 0.32505774 -6.809236 -0.6836179 -4.850314 -7.9106674 6.827407 0.4225878 10.333476 -5.1298356 1.1821043 -2.4881804 -3.736112 12.5315 15.442813 5.9414153 -4.1109495 -0.99779063 -0.3179785 -4.0085664 -13.828973 -5.540006 0.7836915 1.6963621 2.2286532 -11.999496 -17.499815 -2.6289697 17.452333 7.3757577 6.938867 -6.1405153 26.126205 4.773779 -5.053907 -23.049314 0.85816944 -6.794799 6.1858935 10.846739	3beta,22alpha-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside is a triterpenoid saponin that is urs-12-ene substituted by hydroxy groups at positions 3 and 22, an oxo group at position 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an ursane.
24892731	2.6396618 4.4488463 -0.9326007 -15.271048 -2.6260598 -5.518718 -5.4436483 9.186253 -8.335696 9.833133 9.129434 -12.755215 6.997892 -0.13383335 1.020359 -10.407176 1.9886358 4.8929605 -17.341263 -7.085801 -4.0598497 -7.0074162 -3.3623972 -19.901318 -5.8163657 4.717635 3.3423858 22.613022 -10.134767 -10.387343 -0.3148114 -4.8568697 0.477388 7.0053287 14.491748 9.1237545 -5.334888 16.014822 -2.148017 6.680188 3.942706 -10.741453 -0.64176035 -9.123629 -16.285383 2.1208308 -2.8675528 5.3668547 -0.91704327 11.407785 12.089419 -0.68574697 11.633712 12.4471245 8.415412 -9.188564 -0.5873533 -4.5325007 0.12105296 -8.497121 1.8024096 -15.546095 2.3171816 21.176722 1.2897344 5.1164436 2.3613942 -4.9993258 10.016161 -1.082057 3.992466 1.9253623 -14.62487 7.4957347 -5.434085 1.2244751 -6.9419913 8.5036955 4.9259977 -2.6792405 -12.498159 -0.23693532 -2.3593254 10.277034 4.2766304 -1.0535018 4.576257 0.546308 17.88184 -7.1397796 0.9420762 8.914636 13.0713825 0.11715956 0.87579983 -1.0861326 5.965462 -0.15511781 8.140542 5.4502144 7.0598645 3.7025576 -10.11014 -4.446061 -12.987006 9.310707 0.22878252 -0.49618715 7.2058697 12.845158 -7.4439883 6.789812 -17.931135 -2.6810758 -2.456014 -4.4836473 -4.388019 7.605693 10.130736 19.618849 17.582922 5.236227 2.8382428 3.473778 3.5270977 -26.370193 14.357726 17.683193 -0.5731646 12.414772 16.953842 -8.782326 -12.125614 9.488542 13.132773 -3.7167544 1.6848881 7.193725 28.6072 6.9818783 -13.491854 1.5323769 -1.9506271 10.46075 13.923317 -34.552166 -6.9928846 11.333952 -19.43407 3.412241 -3.3978946 -0.95818025 -19.22628 9.656534 -0.34787557 0.6263268 10.39397 19.711737 26.919811 -5.907239 -22.123552 5.342553 -7.099867 -15.974721 8.393231 0.33991647 6.2982793 18.034588 -11.256752 8.959923 8.013626 18.121063 -3.593318 5.47575 -8.034003 -5.0053883 22.398304 13.860381 -18.040707 -19.05768 2.3407896 1.7241402 -10.980033 0.95802736 14.230505 7.64517 -6.9391418 2.5241296 5.0078793 11.091461 2.5045838 23.485168 0.52489084 -4.3547964 1.1347709 1.3773212 7.15919 7.6743207 7.296979 6.6716475 -7.2893643 0.24871401 7.061457 8.668484 -0.3817056 -9.769628 3.6004925 -3.1229687 2.7598372 1.7725177 -10.31716 1.6878117 4.5817323 -17.38349 3.86439 -2.4319894 -3.3743498 -2.7977884 14.646607 -4.2492933 -3.2086587 13.937581 -12.024385 8.0940895 -28.133528 8.177139 -8.063007 3.4443996 -6.695212 9.677972 1.8761091 3.6425116 -9.319354 -10.943748 5.238532 2.62237 13.893793 -4.8107615 -7.9795117 -6.5284615 -2.6986704 2.2807574 4.150157 -5.5484743 0.47085166 6.5224648 2.3100111 -2.4962347 -7.742769 13.595619 7.95312 -1.9134078 -0.0034869127 3.0268953 2.447527 -5.9689255 10.107037 -11.290732 -8.174764 -5.7855663 -0.09358841 -14.240368 -5.392991 -3.7837286 6.6208687 7.536225 3.7018397 -1.9385564 10.33633 -4.975949 -9.162309 -7.6589823 5.314052 6.262324 1.6669263 14.922418 -4.154027 -1.715795 10.507244 -4.178993 -15.982454 8.687076 -8.329704 -3.8600209 13.532035 2.7615924 -0.19082566 -3.094632 15.291397 12.380622 15.438954 7.0057783 10.62187 1.4742227 2.15163 -13.544221 7.5026054 3.4169176 5.60151 6.8280683	Dolichyl palmitate is an acyldolichol obtained by formal condensation of the hydroxy group of dolichol with the carboxy group of palmitic (hexadecanoic) acid. It has a role as a mammalian metabolite. It is an acyldolichol and a hexadecanoate ester.
24778485	3.9238646 11.651927 1.5615226 -6.1376247 -1.693502 -9.841626 -5.799573 3.4265487 -3.6670554 6.9001637 7.028126 -6.259084 -1.3341823 3.5102546 0.9750629 0.13627471 5.5476365 2.5251777 -16.109365 5.664359 -5.875955 -8.206159 -2.9615607 -10.177765 -7.078975 6.56006 4.1091843 12.309653 -3.027978 -6.265608 1.1730952 -5.9247413 -3.2701373 7.7064123 14.705734 5.6349087 -2.2619133 10.314433 -3.89042 2.8121305 -3.686624 -4.700572 0.9858953 -1.0553514 -8.919754 0.52544796 -0.87747264 5.0945644 -1.5631995 9.905144 8.067839 2.0977607 7.970148 3.163172 5.420861 -4.1031113 0.9508196 3.7131991 -0.91449213 -4.8065996 1.3170183 -10.692578 2.3803277 13.214289 1.3458272 -2.3242667 3.234676 0.08284506 3.4660053 -6.9744415 1.5481112 3.178622 -7.6117525 3.4967666 -0.786388 0.7106532 -7.2907047 10.409607 3.3314567 2.673468 -7.479151 -2.5512867 2.577429 7.7587676 3.2760103 -3.8718405 3.8026612 1.7749004 13.401265 -6.960131 2.8166146 1.8592334 5.3586674 -1.5326656 -1.0245304 1.9855919 0.45546275 0.13665658 1.6720651 0.251993 6.5151944 0.5811267 -7.7593317 -4.0108457 -1.3110207 4.6395283 -4.081969 2.6879025 1.7770839 8.473181 -7.2554107 -1.0841746 -7.1351175 -3.2820306 4.4149566 -2.9679513 -6.469753 7.4735293 7.531999 7.9477735 10.959749 2.8010159 -4.786169 -0.54756737 7.1735053 -17.1203 10.351193 12.634108 -7.362691 8.592275 9.151823 -2.1158307 -8.069965 5.2935176 12.465544 -2.2352688 3.1598318 2.231584 14.431334 5.05853 -4.8152575 0.14233327 1.3542613 6.7572594 12.496544 -13.591505 -4.7324433 11.428876 -9.800792 2.0912912 2.6852438 0.550973 -11.92751 2.872068 -2.57541 2.2814224 8.195438 11.425016 16.342428 -5.281358 -14.936827 3.0618596 -3.950048 -6.3871236 4.958122 -0.3318124 11.803136 8.480623 -7.434555 5.596276 2.2743058 10.790888 0.75688034 0.60424507 -2.6329384 0.9652661 14.195797 8.760064 -7.90722 -6.603632 -0.37504023 1.3902254 -10.308132 2.0690057 7.0086246 2.1966023 -1.1208605 -3.425953 5.4359508 6.846807 4.5767655 12.604645 0.33233303 -1.7955197 2.0289369 6.236081 5.86577 5.40155 4.6155334 3.108444 0.43771225 0.3014082 4.248483 4.045378 5.3711586 -3.916747 -0.33555895 -4.136324 1.9305743 1.392597 0.95205915 1.2019564 2.8670044 -8.515992 0.17787857 1.6022159 -1.9404256 -4.9748244 6.5141587 -5.890214 -1.5353978 4.496224 -3.4660978 7.6872573 -15.460862 -0.4272302 -9.165931 3.386082 -3.9855194 5.0321493 5.3646398 1.2926973 -0.5799224 -3.8949976 2.1261525 -1.2940464 11.827137 -1.167546 -8.709533 -6.947671 -2.6980221 -2.2891107 2.0113282 -3.2968316 6.713743 3.6176405 -3.2694986 -1.5873181 -3.9361818 5.94398 8.985393 2.1906612 -2.667563 3.687837 4.718394 -3.805506 9.276637 -7.326049 -8.480657 -0.92716384 1.4575319 -5.8577433 -1.8761876 -4.023845 3.891967 1.1914222 6.3221865 -4.2169213 9.188325 -3.7388434 -3.3419456 -0.73035574 -1.1642644 -0.16668646 6.4673314 13.494955 -2.1244166 -5.097484 6.3136897 -3.243608 -5.459548 1.7307159 -1.3279384 0.747869 9.014927 0.289708 -2.4496353 -3.679039 9.281857 5.4193025 4.5662427 -1.5608406 12.546338 -3.1195512 2.1027393 -10.222732 2.8038208 -0.92890596 4.557121 4.6935463	Prostaglandin F2alpha 1-glyceryl ester is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin F2alpha with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, an olefinic compound, a secondary alcohol, a prostaglandins Falpha and a pentol. It derives from a prostaglandin F2alpha.
643965	5.511961 17.42872 4.7530003 -10.876084 4.4806876 -22.187567 -1.9373056 12.036153 -0.6879397 7.697563 11.121608 -16.30245 -2.6823077 0.31585813 -1.488838 -6.5091724 2.3234506 6.9540005 -29.775503 7.48412 -14.662947 -14.063988 -5.883396 -22.644953 -11.692982 13.206585 1.1973305 17.740917 -9.674106 -11.520033 1.8083645 -7.111624 -0.4286161 14.641499 22.053864 9.044632 -8.268741 28.61588 -2.6663313 10.367348 -12.378292 -10.932655 -5.1369295 -8.342279 -22.261358 -0.12784596 -3.1613147 8.326908 -2.4859936 19.267967 19.73764 4.9190326 14.584996 10.28232 18.86822 -12.971049 0.7464504 0.9352524 -5.3852506 -8.286211 0.09796557 -23.129877 5.4515486 27.695932 5.8126936 2.528703 0.6959825 -0.51953465 8.6830635 -4.7977457 -0.46790075 1.5190538 -16.976763 14.695707 -2.470432 -0.62362635 -13.202529 16.796299 2.3879778 5.2832494 -14.35614 -8.540567 -2.3628285 11.650371 3.7729552 -0.7695396 14.359625 8.582429 25.606138 -13.197845 3.563098 8.622166 10.29671 -0.7959634 -1.3096108 -2.929079 13.589591 -2.0151403 13.291299 10.019145 16.640474 10.136752 -16.701895 -2.7916706 -12.206823 7.3254566 4.3944497 1.9833654 7.815323 19.823032 -13.2906065 9.592395 -12.14704 -1.8716139 10.26692 -4.185335 -5.115555 7.44801 16.38861 17.557104 24.849623 7.007228 -23.657719 -2.7196312 9.352223 -33.338753 22.450138 23.998102 -2.6765566 17.903069 20.21833 -7.4392486 -14.116128 16.596617 26.713644 -2.0221596 14.078872 3.6899972 31.218977 8.28134 -13.682313 1.8181255 0.14609206 9.698346 31.826519 -29.851639 -11.750294 29.003475 -21.774591 5.331642 14.7569065 3.2678826 -19.907904 4.7789 -10.101439 11.30798 23.524666 25.57941 36.27411 -5.986822 -25.956982 4.9831834 -18.851154 -11.966332 14.855294 -2.0204031 28.362017 18.401714 -16.56928 11.071177 15.0450735 22.863243 2.6237252 0.3757028 -5.631303 -1.8526964 31.49037 13.956291 -19.091148 -19.821012 -3.1862833 2.635511 -13.421374 2.351936 14.454863 5.8886714 1.0920494 -2.744454 9.636506 12.102239 8.106882 27.060995 -0.00567016 -0.32180834 -1.6290281 6.0105515 4.9726605 12.214031 4.548034 2.644181 -14.97016 -4.1037025 11.701341 13.822286 8.0131855 -9.237834 0.9228443 2.677919 3.0196729 10.838424 -5.4582233 -2.5063221 4.372394 -14.812677 -2.806545 2.9410467 -13.860271 -0.14724296 22.521349 -8.109005 -9.803201 5.932737 -9.818597 14.215964 -31.858208 -3.8227613 -13.446208 2.8102715 -8.747052 11.553281 2.785602 7.5600996 -10.445136 -7.154765 -0.9291165 1.6467395 28.151438 -1.4246926 -13.431025 -1.0155016 -2.7475162 -4.29883 5.106501 -5.554149 12.532951 4.271254 2.4105117 -8.127813 -5.111637 9.629154 11.596127 -1.174181 -5.049643 4.7581835 6.4900823 1.5937501 7.929029 -22.841597 -13.594205 -2.6234815 -1.0853257 -12.049921 1.2709907 -8.2971525 14.23481 -3.2845647 4.2727146 -10.314843 15.4483 -8.1555 -8.633197 -3.2342455 5.734605 -0.72326 11.922353 28.06818 -9.955121 -17.654877 15.005709 -3.160172 -3.3589573 -7.1171246 -8.116871 -4.9443064 18.92002 0.31638193 3.0851047 -7.9716406 13.77733 7.6977787 15.643254 -1.8713102 19.333858 -2.5926633 8.1929035 -19.873358 5.4592247 -1.5856738 12.646272 12.3032055	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-).
131708350	8.484408 19.484968 6.5157547 -9.59803 7.047376 -24.2675 -4.41724 16.718729 3.6584694 13.718011 17.228338 -16.170443 -1.6438402 7.3671823 4.927431 -11.789937 3.8704796 -0.9481967 -31.91254 11.547503 -23.39623 -19.029453 -18.053148 -18.20045 -17.366041 8.045121 4.282914 19.09759 -9.517234 -16.461529 -0.80650437 -3.8094215 0.81452376 16.489458 20.16536 9.210291 2.4910204 20.355276 -1.2383716 6.902407 -13.838278 -2.226607 -3.8885744 -8.715316 -19.341925 0.9526807 8.132404 0.36920482 -3.3514209 9.121213 23.317968 -0.60883147 14.141778 11.19966 18.94967 -6.915233 4.337571 -2.6177554 -9.178599 -12.489921 5.330501 -14.532354 10.338754 15.747411 -1.943717 0.19872162 8.371908 1.1864198 5.5184197 1.574838 -0.028016552 7.02979 -21.061876 7.812714 -2.8202162 2.2503264 -18.482971 8.632678 6.240906 6.5448713 -10.184568 -10.47336 -1.8766949 9.059668 3.3471189 -3.5476542 13.887459 8.834184 18.72409 -8.775204 -3.923218 0.62389076 6.3275228 2.5922291 -7.743309 1.924602 14.748779 -1.1660455 6.3139243 4.9265 10.346775 9.667793 -10.993494 -1.7228034 -4.8555794 -2.356484 0.52856857 -1.6015599 7.3620586 23.382696 -19.638155 -4.7679586 -13.8369875 -2.350542 15.282481 0.17436479 -2.4221609 1.1043632 15.199619 14.378994 21.330433 -2.1210053 -25.976929 -0.5758915 11.373321 -25.345184 29.960577 18.417028 -1.5764426 20.610271 15.952978 -1.5512418 -18.73358 19.243288 24.576702 1.2987458 8.151805 0.5873996 29.268692 14.115989 -2.475391 -6.1565 3.0895138 17.120695 28.205791 -25.212593 -4.744 27.407904 -22.708328 3.255588 14.424553 1.2616282 -24.302992 2.754009 -5.6009274 4.351785 18.69679 22.096027 24.313334 -10.180067 -14.856002 3.1691198 -21.0751 -13.146475 9.844179 -12.213232 27.676687 13.285288 -19.234177 0.15239304 7.713256 15.173036 10.086112 -6.2117186 0.40595943 -7.6991134 25.796635 11.576475 -2.1832104 -10.367568 2.4991782 -0.11546378 -7.587273 -2.6373491 13.161314 1.4381031 -3.6760623 -1.8608718 5.0855017 2.3410656 14.874263 16.319471 1.0667131 -3.4873843 -7.6570926 3.9698653 2.497564 -2.1361854 -1.904747 -1.3002497 -10.455332 -10.996165 11.802157 18.824354 2.5657036 2.7890506 3.3997593 -2.8014526 13.875023 13.849408 1.4715056 1.749382 0.2959876 2.223376 -1.6596946 10.649021 -5.3613157 6.958533 14.470574 -0.6682563 -3.42733 -7.1453876 -10.080308 8.032353 -20.37589 -10.049627 -5.1946754 0.010662869 -0.7008442 -0.313355 -1.1747947 13.399331 -6.792621 -8.075082 3.4726968 1.876676 20.50528 -4.939599 -2.1321907 -4.33845 7.0389624 0.3348881 0.25183144 -7.8313985 13.980291 -0.1628641 3.4090474 -6.618734 -4.697766 -0.50123245 14.899083 7.6028385 6.036591 0.45432076 -2.7009058 7.3725758 5.9268646 -19.659042 -5.6466274 -4.298565 -0.10550399 -8.761604 -2.9921095 -4.365774 9.076671 -2.7820795 5.684437 2.8032799 11.69989 -6.5303626 -0.5800573 4.5372825 14.530744 -0.05303456 23.206308 5.60224 -0.69495726 -13.332177 2.0838833 2.4183424 0.770366 -7.1038547 -9.72751 1.0296459 15.744179 -7.534144 -0.3732255 -8.243165 8.623881 -4.176731 19.212614 2.0585554 16.1134 -7.924782 4.001733 -19.971748 -2.9433076 9.345987 6.396614 8.949658	3-methylnonanoyl-CoA(4-) is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylnonanoyl-CoA; major species at pH 7.3. It is a medium-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methylnonanoyl-CoA.
11459958	-2.3524444 4.598565 -2.5865984 -1.6995684 1.4740932 -9.15154 -4.255149 2.0639672 -1.8520026 2.3429613 4.53702 -6.859399 0.8752162 8.216861 4.8285275 -0.26216942 3.188272 0.34749585 -10.192745 4.041697 -2.9514315 -5.7415576 -1.026141 -5.734867 1.1675413 0.5406685 -0.16529751 6.659742 -1.3245496 -2.6149054 0.060570776 -2.0625672 3.5222058 3.571957 0.8894747 2.356989 0.7834647 1.7612677 -0.74541056 -1.4066641 -3.4144652 2.9391625 1.8165298 -4.5586557 0.25744486 -4.2334313 6.286074 -2.8602111 -0.4113097 6.257219 6.1074224 0.16031533 3.4641526 2.432786 -0.57821363 1.4767693 -6.3261414 -3.3871992 -2.9797678 -0.17510805 -2.237568 -0.8757378 -2.5794363 1.3540984 -1.1848044 -0.4631936 1.5021311 2.3368394 -2.3717945 2.665351 2.0824418 1.3890927 0.115073815 1.9078054 -0.3835699 -4.4790707 -7.1089864 8.132377 7.096434 5.1466613 1.8177879 -3.888674 0.60826117 -0.6148666 -0.18029097 -1.7065543 1.7580674 -3.0398793 8.150064 -3.7732668 -0.36369503 -5.9042163 -1.4034418 0.58062977 -0.10591073 0.16070387 1.8679806 0.7331829 -5.408023 -0.7958565 -0.19059452 -5.7784123 -7.927955 -1.5671242 7.4410195 2.2528977 -1.0695014 -3.3734279 1.697547 0.11278388 -4.144095 -2.4415867 -1.8167301 -2.2079816 8.003501 -4.7488422 3.0321755 -0.7574421 2.3212836 6.0139256 2.328771 -0.1357796 -5.3798404 -2.801039 7.864453 -7.0657682 4.5930853 6.193993 -2.7414322 2.5440366 3.1058223 1.4936041 -6.983974 0.9705028 9.306836 4.9361367 -0.5964749 -3.3891263 2.7184129 6.3990736 -2.0910356 -1.0031195 0.0081053 4.4049835 10.474748 -5.3204594 -1.5953591 1.5699613 -7.4495916 1.0134151 8.884445 -3.4262075 -12.192741 2.4035044 -2.5181355 0.8160343 6.727631 0.14560804 -0.050141845 -7.7955203 -2.693628 0.25191367 -2.3005736 -2.5194588 6.2102184 -1.9366175 12.123438 3.8851562 -4.271905 -6.129951 -0.6461339 1.6522535 7.111562 -1.5972154 1.4402548 -2.5376756 4.222711 0.990642 -3.8983827 3.8551743 3.5017362 -0.713966 -8.85071 -3.2481353 3.1131883 -1.2568105 -4.517185 0.43085772 -0.41361374 0.41932976 4.594224 -1.7444712 0.69788104 0.9028523 -5.832993 -0.84168816 4.8861394 -1.4866219 -1.13323 -0.3557549 2.1204844 -9.8019285 1.7974111 4.0309143 2.2327843 -0.3781153 -1.0391974 -2.600134 5.631169 2.6277027 0.081985846 5.726932 1.0481033 -1.2906475 2.757476 2.8974578 -1.0803583 2.7791798 -0.7667896 -4.506659 2.1712806 -9.178899 -5.521954 -0.87204903 -5.975611 -2.0321162 4.40738 -2.4142475 1.0014064 -2.9567912 4.23199 8.106246 3.669094 -1.2897058 -3.9135213 -0.25955993 -2.2189019 0.9325584 -0.5387698 -3.725276 -1.3174134 -5.5418587 -5.0770106 0.8224873 1.263808 -3.115811 2.6675208 -0.85380137 -3.0271926 0.3798954 2.606531 7.455575 0.09186116 2.0718205 -2.820193 0.54611063 3.4131222 -5.4944177 -1.1942201 -4.0382013 -1.9827526 -4.7019935 -4.50265 2.3646648 -7.443506 -1.1199441 0.10356957 1.3822086 0.84398234 4.0192327 2.619721 -2.3956728 -0.6814564 8.127823 9.219476 -1.5252501 3.5220752 4.430966 1.7550179 0.75693494 -8.270031 -7.010169 -3.6671085 7.047655 4.973233 -5.112553 1.6477369 -0.8937624 7.823953 1.7557832 -0.12593444 -0.23210378 7.930393 -1.1308185 1.7498424 -6.1727085 3.9873924 -3.1387124 1.9081686 4.815687	(2R,3S)-2,4',7-trihydroxyisoflavanone is a hydroxyisoflavanones that is isoflavanone bearing hydroxy groups at the 2, 7 and 4' positions, with R and S configurations at C-2 and C-3 respectively.
134716638	4.670958 3.7279253 -2.8791704 -1.6473062 -2.3392246 -1.4850547 -6.0109115 0.8881658 0.62203455 4.926951 3.4693096 -3.857931 -0.111161165 9.137304 2.56568 0.07608471 7.546209 -1.182764 -3.0864093 5.426196 -3.5518498 -6.306062 -7.003725 -1.2982764 -3.862936 0.71976715 -0.3726624 8.266114 -1.2656429 -4.4817142 1.0906568 0.34109482 -0.14151053 4.5925393 5.659337 0.4115394 0.6736454 3.562222 -3.600104 1.0581778 -5.14416 3.8489425 11.123494 -0.1178222 -0.9981809 -1.895186 2.7475927 -2.6063647 -3.4179425 1.8646636 5.3307724 -4.125767 2.333418 0.5657306 0.41700462 4.8385835 -0.24911375 3.312784 -0.78918654 -0.010320328 4.768807 -4.4611216 -2.8357308 7.142598 -3.1613557 -0.88178885 0.5149406 2.391446 -0.5197961 -0.17374015 -1.098385 1.6052381 -2.6458678 -2.9635131 2.564392 -2.6635945 0.5027727 5.8279133 3.9225812 3.8327684 -2.1715245 -2.4648328 0.72849065 5.291586 2.440034 -4.5971684 0.9723655 -3.7319643 8.704854 -3.4082062 0.971921 -0.743752 -2.6287603 2.158021 -1.4004979 3.1307557 -1.0321171 -0.54361665 -5.912054 -1.2259778 0.6363506 -7.416397 -5.216407 -0.47073075 3.6259198 1.7310412 -3.8424222 -5.4469337 -2.5932486 3.9602003 -3.419883 2.2640588 1.2202563 -0.06437613 4.2145534 -3.5814388 1.06892 -1.681167 4.3623676 5.7200217 1.6026473 1.3354032 -1.9574643 -0.6954427 5.8464875 -6.373521 6.059767 1.6819514 -1.4171863 5.2548866 2.5972042 2.7848074 -7.628058 0.9711981 7.3446646 3.4964468 1.9661673 2.0586646 6.209334 6.065465 -2.491164 -0.10195622 0.03823167 2.8899693 0.27681476 -4.6799397 -4.126245 3.308504 -3.4464998 1.1106253 -2.6518912 -2.446494 -4.225482 1.1463795 2.8424773 -1.557449 3.829559 2.8772597 2.982117 -2.5034068 -3.6420338 -0.11171469 -4.3484426 -1.52861 -5.199064 -2.1936052 4.083626 0.46140796 -2.9693632 -2.9712048 0.10483763 0.8003751 1.7459943 0.19248177 -0.8421362 -0.6002414 -1.8325715 4.418672 -0.18786392 2.8338652 0.18957281 2.0962791 -3.8337688 -1.0377957 3.974067 -1.0759122 -4.228521 1.2391566 -0.38513663 1.2101644 5.7917953 2.0742245 2.8000665 -3.2162893 -0.63580084 0.2871744 3.9146028 -1.4036812 0.93371475 1.5471615 1.6293371 -1.366466 3.3619797 6.1203833 1.3113312 3.1244662 4.0322924 -1.5717506 2.3616276 5.600223 0.93009645 0.6328365 -3.2771013 -2.7954311 3.5591288 0.76207334 -0.95479965 -2.7883658 -0.033295274 0.053863525 4.2140636 -1.8547436 -3.8913808 -1.1387665 -0.2058039 -5.369789 -0.61166775 0.357375 0.4037148 1.738179 -0.99924976 -0.11430013 3.728581 -4.322755 2.4679828 3.6752973 1.0621015 0.56574124 0.50540817 -5.7222724 -2.8334968 -2.511632 -4.0598216 1.8010191 -4.687542 -2.8530939 1.568315 4.589247 -2.0328002 -4.0856404 1.7529074 2.9789598 0.989396 0.2696753 -0.8282691 4.595422 5.280179 -3.9243417 2.6841037 -2.4942508 -5.647563 0.07048454 -5.641731 -0.701343 -6.294779 -4.4445076 1.8765992 -0.13124804 2.4272017 -0.47042578 0.42607728 1.1290203 -1.0882802 8.302359 2.7484016 -4.554247 -0.5715939 1.3973676 -2.8364797 -3.8396237 -7.848453 -1.8669518 -0.6679093 0.76984084 0.39973235 -6.0617037 -5.506148 0.5461456 3.5766253 1.6219718 3.112446 -1.0035188 7.4603457 2.6007893 -2.214224 -8.289907 1.6676619 -3.0487094 0.23570935 5.7115707	Zealexin A1 is a sesquiterpene phytoalexin that is (S)-beta-macrocarpene in which the methyl group that is attached to a double bond has undergone formal oxidation to give the corresponding carboxylic acid. It is produced by maize (Zea mays) to provide biochemical protection against fungal infection. It is an alpha,beta-unsaturated monocarboxylic acid and a sesquiterpene phytoalexin. It derives from a (S)-beta-macrocarpen-15-ol. It is a conjugate acid of a zealexin A1(1-).
18134	-4.919337 5.7104716 -6.0961623 6.2523456 3.341501 -3.3667123 -16.092972 -6.8225203 -6.9741616 14.363068 15.19093 -1.5556201 -9.49162 17.859444 -11.739611 4.301903 21.914516 -13.237056 -21.79845 13.370903 -31.875626 -0.68774986 11.505444 -9.727098 -16.896135 -1.5280225 6.335759 6.9039617 13.09981 0.0076544434 -13.837971 13.054312 7.9834046 19.619442 -3.601029 3.0803852 29.556826 4.901374 -6.7263927 -2.0183394 -10.206278 -6.9674044 -2.6920063 -5.5334616 -18.735027 -5.5584707 10.381692 -11.196086 1.9073268 -4.376244 10.582222 20.065107 14.109573 -5.0582256 -0.36186218 17.746538 8.233341 -13.187511 -7.4787984 -10.899699 18.908068 -0.9541123 6.7890153 1.1814578 0.5401157 2.93279 12.668229 2.298019 14.135339 4.0033975 -8.626824 10.690491 -1.6064944 4.6759186 -8.726484 -11.038548 5.872011 2.2845185 22.434946 -11.746062 19.43911 -3.0445137 -4.1658363 -0.39099428 13.640097 -13.6796055 6.7326145 8.91384 21.014477 6.0101476 -19.914946 -24.612368 8.296739 1.0820342 -5.5236955 5.428418 16.971529 -4.816229 -3.1746724 13.914474 13.1942005 -0.17019224 9.534834 -2.413585 -14.985144 15.16807 -2.9299476 19.904566 3.766044 13.685005 -18.625948 2.2367065 3.4585803 -8.255269 -16.247509 -8.033045 -22.77717 4.309231 0.87476003 0.6988557 17.524086 -14.537059 -14.248182 -10.761667 -6.4088373 -11.558471 20.762367 16.718197 0.3441797 18.443375 11.220299 -14.400108 -25.933231 16.896101 14.771919 13.319888 4.4054008 -8.827672 4.8374724 -0.81027323 -3.6325462 10.451193 13.912043 23.700329 19.236723 -31.410757 -13.238347 15.848407 -11.421316 6.025531 -5.2455554 -21.365818 0.5872383 19.189445 -5.708631 -8.124674 11.928026 17.544521 2.7564144 -0.24799737 3.563024 -1.5685005 -7.0939403 2.0861335 -16.78532 -6.1806617 22.454704 -4.876036 -8.692363 -6.022673 -4.5171914 2.366866 23.37324 2.6064458 23.029245 -20.456343 28.134892 4.8567743 -4.67938 9.678654 21.966692 9.704664 -2.507027 -6.550511 21.149359 5.5701923 -19.992033 4.7463107 16.654451 10.315476 30.407331 14.09119 4.291563 -24.303946 4.561972 -2.0785227 10.16425 -4.5428166 -9.1852865 18.041246 4.652534 7.51888 3.4238043 5.673054 -3.0694292 5.0539927 -12.501638 -10.468795 9.925761 7.6784997 -8.535642 9.092982 2.1102877 12.076656 20.071493 10.585804 -11.632027 9.304706 -19.44953 -2.0728698 10.299191 -9.11268 -11.598221 -14.880434 -12.006085 -10.777189 -3.2029858 6.559277 8.826909 1.1185662 15.043642 33.428272 5.5216966 -5.9161415 2.8817947 13.714584 -6.425781 12.385213 2.3304234 -8.2561655 3.7690244 5.0501957 -3.8780067 22.468601 0.50227666 0.33970207 16.00899 9.590804 -21.409872 -4.037833 5.90986 20.903662 23.250664 1.800473 -22.053429 5.3898396 5.9452696 -15.704627 3.205357 -3.7285943 -5.8283434 7.0122194 -3.5456545 -1.416734 -6.590811 -12.968484 8.547503 -4.582296 5.907109 -0.85263234 6.659138 0.40243632 17.545105 5.0399294 34.896984 -7.5620065 -2.0462632 -0.72747874 -4.0909624 -9.987567 -23.209957 6.7829056 -24.132906 7.8488493 10.830179 -1.1694468 -11.280994 -22.567358 -4.492002 13.596972 18.066008 8.853702 16.5455 -6.641741 7.6054635 -23.726233 -1.0259334 29.68614 12.370407 7.7436204	N-ethylperfluorooctane sulfonamidoacetic acid is a sulfonamide that is the N-ethyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide.
118797956	2.0988176 13.801553 -2.702921 -3.475904 5.6420374 -18.845823 -8.764458 9.253033 3.576218 9.054401 7.7043686 -16.49321 -2.8542724 6.9964175 2.72033 -4.2642508 2.8476427 -2.9656475 -25.239307 8.774838 -9.839732 -7.597653 -14.063676 -6.602049 -8.880949 1.9332918 -3.0536776 8.985982 -2.9558177 -10.622481 2.3780217 2.8064933 2.8657908 6.4142156 13.229537 -0.8663554 -3.0901694 9.75645 4.8685017 -1.3521048 -8.8253355 2.730705 -5.050461 -2.1738973 -11.930002 -2.2173333 0.7536503 0.69101715 -1.7390757 7.7250896 9.05793 -2.2866068 4.9195814 5.6901455 9.192454 -3.2290468 -2.5365906 -3.1728945 -7.003513 -7.774522 1.0326568 -7.337073 6.818039 8.219982 -6.435037 3.3320942 3.1483228 3.609075 0.43142772 4.272773 1.6156764 2.9829173 -13.346516 3.1129158 -2.9774492 0.81278753 -10.172407 8.657272 2.9076276 9.529614 -6.0180063 -6.1092277 -2.533446 8.782913 0.14991054 -1.643616 8.836822 3.9010468 10.140762 -7.289417 -3.7468872 -1.9324416 0.47026628 -0.034981467 -4.383643 -1.9272782 5.650558 -3.7212176 0.53510785 0.54663414 5.6144676 3.452575 -10.739083 -0.52690935 4.05352 -2.535383 6.389422 -1.3561064 1.8156533 9.551986 -8.141123 1.1868904 -5.4891415 -1.8521197 12.913925 -4.8879547 2.201159 2.0208154 11.414224 8.533078 9.8145 -1.6975898 -17.903635 0.103391856 6.744935 -11.112184 19.94604 10.465208 -1.5034821 8.091411 8.599075 1.640387 -9.337833 13.702656 17.642296 -0.4015903 3.350566 -1.3086237 15.651516 9.273573 0.45638078 -3.303109 4.94959 7.9410944 18.03748 -10.20218 -6.339492 18.000326 -16.704872 1.956098 12.113593 0.6998512 -14.323924 0.60764104 -3.3849673 4.75167 14.968649 12.606244 14.245162 -5.9480352 -8.497029 -1.1761154 -12.263493 -5.569697 4.7848177 -9.981232 25.009262 6.8462677 -5.3365326 -2.461258 1.7844298 2.8579357 10.018812 -4.464413 2.3177502 -3.6052606 11.07222 2.7928047 -0.68990767 -4.4737477 -9.343028e-06 -1.2366259 -4.272089 -6.4403234 12.046833 0.3925779 -1.7609116 -5.245841 3.4889975 -1.487404 15.780087 5.382928 0.8631666 -2.1166031 -6.6420903 4.7920165 -0.38405162 -3.1966467 0.16718835 -2.147556 -3.4050472 -8.290436 6.9609833 9.48079 4.503831 1.2149762 2.9837246 -2.9842103 8.833729 8.991929 1.7181122 4.1252623 -0.022687227 3.8482645 -0.13694589 9.765801 0.3552863 5.5236216 5.9948378 -2.7072978 -2.3561423 -13.312211 -5.147004 4.6973476 -12.133173 -5.3394594 -5.5389013 -5.7975163 -0.8630135 -0.5519333 -1.7343066 6.9507246 -3.961915 -1.1255805 -1.406411 4.80352 11.128471 -2.172238 -1.3732135 -4.5148935 2.0665197 -4.7262745 -3.4078698 -0.31294653 4.9133983 -2.4669812 0.76817346 -5.9680758 -0.55769473 -0.9429604 7.3879046 3.8266997 1.1072456 3.000865 0.7325965 10.370291 -0.2572588 -17.30155 -3.4705925 -1.796282 -3.6156223 -5.9709725 -0.51665866 1.0308723 4.063038 -2.5836504 2.4066713 5.268709 2.5328555 -0.35838518 -3.3712084 3.9525256 7.0201607 -1.7057096 13.351866 2.644011 2.054655 -6.061158 0.64149374 2.0379882 0.9142921 -8.820316 -2.0198977 -0.86462665 6.5595536 -10.061279 1.3906423 -5.772242 2.88468 -5.5869555 7.387742 -3.6901395 8.68985 -4.109878 1.8554395 -10.433744 -0.7198916 3.5812373 2.0400245 5.4368315	3'-L-arginyl-AMP is an L-arginyl ester obtained by formal condensation of the carboxy group of L-arginine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-arginine ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
353908	-7.139291 7.0983763 -0.16511083 -3.7406292 -2.9384856 -15.3504715 -13.168794 -5.010201 -0.36236513 4.0465326 17.362059 -15.850671 0.026080549 24.33999 11.393915 4.7535777 7.096633 -1.215217 -25.579334 15.86773 -6.0468917 -8.098953 -0.47063062 -11.403556 -6.8282933 1.031002 -3.3901896 20.685022 -1.0839442 -2.3909657 10.309195 -5.522004 7.8092184 10.765744 5.5406427 5.2516637 -1.7873614 6.303791 -2.84555 -6.305897 -5.943165 7.7997837 -4.421566 -10.915634 7.752223 -15.67216 13.059096 -10.410938 3.1433113 15.058016 11.788522 -7.433741 7.977833 4.611494 3.4622889 4.2392917 -7.0693493 0.42909664 -8.537203 -4.6379876 -6.8923554 -7.420512 -6.775562 13.873222 2.3768046 -11.15325 7.1526737 1.9530183 3.3857448 2.7089357 1.0885814 2.1864505 -0.691731 4.76408 -2.3697271 -5.418726 -17.404007 21.6618 13.598673 11.972719 -3.430635 -8.959164 -1.451154 -1.4012938 3.5078511 -6.569729 -3.2430232 -6.9867773 25.197859 -5.5359607 -4.7216945 -10.849215 1.8894248 0.56421864 2.5046613 7.2720137 4.9300694 0.6268882 -2.6981277 -2.4201198 4.6573014 -14.874687 -14.808401 -7.212658 9.3376465 6.5678706 -2.299552 -13.092518 4.1240816 4.224108 -8.067334 -4.9907227 -7.1123395 -1.4314677 17.87907 -6.917833 -1.4555163 0.73706234 5.033338 5.79091 9.994411 2.6387393 -9.008219 -3.2244155 16.141668 -20.758873 14.615145 12.458033 -13.456377 5.142275 2.6155634 2.3172321 -17.33184 4.5738683 17.979158 8.926664 0.50572133 -3.4230332 9.727973 12.392616 -8.957708 -1.7006058 -3.5272665 6.0209303 17.382746 -16.468796 -2.4741738 4.096632 -11.26764 5.3519583 10.679956 -2.846476 -23.245138 5.9919877 -2.0789313 9.591654 15.145732 2.5733356 6.6719375 -13.642446 -13.812705 -1.2662629 -4.5888095 -5.8490477 14.041965 -5.892767 20.276299 12.326207 -7.136067 -5.7727604 3.7938259 5.390934 10.209803 -5.359299 3.1282628 -3.255721 10.351095 9.483061 -10.566031 1.2478738 1.8210635 0.49435085 -15.410403 -5.585695 9.946061 -4.0045333 -4.4950933 1.8160323 3.995771 3.844853 3.269636 -2.0615616 4.275045 -0.1393663 -6.6891475 1.6534023 5.7195816 -5.7736244 1.554519 -2.0078907 6.860913 -4.949841 8.441673 9.816793 6.7735662 -0.53317446 -5.4104 -1.7599437 5.4456587 6.648213 -3.2913566 3.2950854 -2.8251414 -4.917545 3.229863 5.5800242 0.896695 9.249678 1.5638095 -5.53952 9.898096 -15.673983 -9.394948 3.1908395 -11.877474 -6.8457055 9.0753565 -1.4831107 -1.192428 -4.9038463 7.485862 15.917574 1.424985 -3.3878171 -1.2311265 1.1871971 -4.5196714 4.47256 -5.294672 -3.97201 -0.10442947 -8.568834 -3.8814974 -1.6229072 6.9699726 -0.660743 3.4017196 -2.0292542 -4.2237024 1.3713905 -0.17349887 10.207103 9.205713 2.656565 -6.4456277 -0.85551715 2.5037143 -13.600036 -0.04419735 -2.82691 -6.0369906 -9.053902 -4.959691 6.10644 -9.556088 -1.3255348 -4.4826655 1.907369 1.7729557 6.6731763 4.727939 -9.006768 -0.89675957 11.09568 22.74172 -1.8975 9.223616 5.56941 6.1450114 1.2987314 -17.954218 -11.194817 -14.0765 14.17245 14.97372 -10.6588125 3.309138 -2.6462977 13.271608 -0.5253661 1.3320565 -0.42090118 19.658554 -9.20629 5.3642173 -11.961815 -2.7752445 -6.2455597 4.0960817 11.39048	Buddlenol C is a guaiacyl lignin that is syringaresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a furofuran, a dimethoxybenzene, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol and a syringaresinol.
16680369	4.788633 8.000991 -4.670396 -2.2248888 -8.413022 -6.082786 -8.786366 0.06787285 4.896579 9.544459 6.687206 -5.879653 -0.90867233 15.870991 3.6185586 -3.4063647 12.318612 -2.578827 -17.813437 6.392143 -5.1918797 -15.850228 -10.299321 0.9739796 -10.029549 2.5697653 0.9832603 16.720673 -0.21150234 -9.330981 2.0631766 -1.3250299 0.02957116 9.052557 13.061646 1.1824447 -0.26026255 5.133853 -5.6342936 -3.7018213 -4.447501 4.8805885 12.622427 -7.0121655 -1.9798409 -7.2078924 2.7600973 -2.4368136 -0.8878951 7.168923 9.427263 -6.993226 8.780738 0.5596313 3.618933 8.121674 -1.4714007 3.162038 -1.9237202 -0.513167 9.591093 -7.523999 -5.359551 12.889175 -4.9401236 -3.1695204 5.6261044 9.901758 2.4698424 -5.2128973 -4.234777 3.3932083 -9.14847 -1.5025215 5.9690185 -4.473258 -4.346362 13.01102 6.265833 8.608606 -2.9617667 -1.965782 3.4231122 9.014515 1.7192682 -8.340115 5.664318 -5.813909 13.843414 -7.32267 3.3416321 -1.3113339 -1.6793041 0.0933616 -4.17796 7.2113433 2.268788 3.6313777 -4.9824123 -4.5511355 0.55440223 -13.069987 -10.995203 -0.6276914 11.528378 5.537512 -3.357913 -8.202806 -5.478955 5.5639205 -8.56679 2.0896893 3.727739 -2.7524626 11.23297 -4.9517207 -1.4863565 -2.4683774 6.731557 8.892532 3.600369 2.071215 -6.611248 -3.5240767 9.315485 -16.55824 13.451731 4.2858534 -5.5617566 11.347207 5.246577 3.7599144 -11.525718 4.2411723 15.238694 2.8177052 6.7419596 4.8546276 8.990599 12.496708 -3.8922513 -2.2081947 -2.4906125 5.0790706 5.78528 -6.93003 -7.901121 6.5537853 -7.5088563 -2.6709495 -0.5954164 -3.809234 -14.104785 3.439305 3.4031706 -4.095599 9.368152 6.46156 4.300276 -7.419775 -7.095807 2.1151314 -7.138117 -6.126981 -6.933261 -1.2934781 14.796989 6.0801983 -10.940302 -4.4578705 0.21410331 6.183907 2.8144712 -0.086887695 -3.7106812 -3.4478111 2.9558203 9.939108 0.28332502 5.314741 -3.6200657 5.3687367 -10.894553 -1.114321 3.3561249 0.639354 -7.3095307 4.516069 5.0776587 2.2745967 6.1282926 6.8217554 2.5472898 -3.7801893 4.1993113 0.21787713 9.461555 -0.6092066 3.8290014 5.232064 2.3239226 -2.769661 3.2915113 11.925311 3.7057755 5.220763 5.0245414 -6.2049565 4.270118 5.5023894 2.7225094 1.5367891 -4.345047 -8.356701 1.8163004 2.4305851 1.0989897 0.10603511 -0.6157334 0.16904044 4.1773157 -12.434159 -4.5634475 2.5800648 -3.8122592 -8.536537 -0.9417704 -0.20861696 2.1808252 3.8405817 3.690951 4.521329 7.9889607 -2.4619167 1.9514812 0.07100251 5.2583423 2.3732777 -3.176965 -11.2061615 -4.7080703 -3.3070009 -10.2010765 2.4050062 -3.358002 -5.4044375 0.3322603 2.184137 -6.0872526 -10.053225 4.350364 3.2490664 -3.2181163 4.1621537 2.382914 7.9336677 6.4560623 -3.4257507 -0.87168086 0.5914847 -6.8339853 0.5807138 -4.311959 3.121594 -6.771977 -4.647747 1.6013795 -4.794395 2.5075316 0.24896869 -0.22529945 -1.5842187 -4.881705 6.0700464 11.030842 -1.8178356 1.489771 3.528696 -1.0711788 -4.319873 -11.767178 -3.9769568 -0.12765914 7.921517 5.260868 -8.789628 -16.258451 1.5634577 12.328689 5.3777976 1.0146343 -3.379827 19.448963 -1.0856271 -4.270255 -15.820113 6.18565 -4.1206975 0.35251525 7.4611964	Tubocapsanolide A is a withanolide that is 5beta,6beta:16alpha,17alpha-diepoxywitha-2,24-dienolide substituted by a hydroxy group at position 4 and an oxo group at position 1. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a NF-kappaB inhibitor. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide and an epoxy steroid.
121490127	3.628681 5.672582 1.5755769 -6.3824105 -0.68571484 -7.1728764 -3.7440891 2.9471629 -6.192572 4.9764256 8.292237 -7.629364 3.4033191 2.1518047 0.773763 -4.5028024 2.9159636 4.6294003 -10.779699 3.1413324 -3.837583 -3.4255483 -0.4355913 -10.042989 -4.397828 5.09042 2.777082 11.284113 -5.795296 -5.5001755 -0.77798104 -4.1653595 -2.3313522 6.175857 9.230023 6.435517 -3.0817218 9.056385 -0.36333776 5.587447 -0.051041245 -6.095485 -0.42027843 -1.7855808 -7.6791997 0.3459232 -1.8371539 1.5099978 -1.2438567 3.8821135 6.2554665 3.4559388 4.5299206 5.0066886 2.4922972 -4.472217 -0.28484705 -0.74880207 0.8866664 -4.177596 -1.0217667 -8.495745 -0.8809345 10.456068 3.6544988 -0.67003286 0.77011466 0.09815528 5.2119837 -5.1477866 2.938038 -0.31053534 -5.8230906 4.173432 -1.7228862 0.6043222 -5.4821877 7.4108667 1.5786387 3.991647 -5.6017566 -1.5106337 0.116303265 8.235706 2.3885243 -1.3296125 -0.80458486 0.6299057 10.104128 -4.849762 2.742042 4.604735 6.4000707 -0.62565506 -0.23815952 0.41841793 0.7156432 -0.18989982 3.2698576 3.4804559 4.1199307 1.6923672 -5.364503 -2.3070214 -6.325807 6.1124725 -0.7058824 -0.93078405 3.5538328 8.564859 -5.806991 1.5166609 -9.674066 -2.683861 -0.20823082 0.83488995 -3.741321 4.20612 5.0801654 7.989673 11.836697 1.6260207 -1.1903942 0.559965 5.7726326 -16.068232 7.8927794 9.254613 -1.7609223 6.830888 9.510976 -5.5769315 -4.076526 3.9869595 6.4943166 -4.169267 2.2775502 3.1505358 11.830066 2.3700395 -5.572864 1.0911458 1.6480497 4.251689 9.334286 -13.247189 -4.668009 7.751964 -6.471325 0.4116519 0.4916498 -0.5194255 -7.5458164 3.3361585 -2.1646883 2.0979567 2.031797 9.231528 13.585484 -1.460959 -10.549098 4.5270348 -2.407752 -6.115642 6.8717856 0.28307247 5.374567 9.770254 -4.9573083 5.5738244 2.5324755 9.691384 -2.5359597 2.9618266 -2.5757024 0.9188149 13.162956 5.093251 -8.679571 -8.790288 2.8948298 1.512339 -6.1850977 0.062679574 6.0593185 3.8544984 -5.246916 -0.09397248 4.517417 7.2245727 2.7705927 11.197291 0.5867857 -3.1646996 1.364002 3.641269 5.4991837 4.2009273 5.8000484 1.6494356 -2.8285978 1.1991353 3.005909 1.9339906 3.2487931 -4.9562745 1.0737331 -1.7947891 2.5080783 -0.11740807 -3.3044658 0.894698 4.374618 -8.887436 1.8609754 -2.1407876 -3.3149087 -3.4059389 7.041743 -2.8430872 -2.020641 6.5989885 -4.086042 4.5637393 -14.644163 2.5663042 -5.547305 1.4274585 -4.7508326 5.7661357 3.694783 2.7342658 -2.5452287 -5.175374 2.482513 -0.4112074 8.203328 -2.702194 -6.005436 -4.4140124 -2.1798444 -1.4340656 2.0068474 -3.5347872 0.56157225 4.111527 -0.101035565 -2.0467584 -3.9701583 6.7167406 5.9716444 0.48549992 -0.9647544 0.87190986 2.6952605 -3.179644 6.7331557 -3.2661545 -6.7761354 -3.560552 2.799054 -6.2063556 -1.7598227 -2.866993 4.763455 1.7886324 4.4770393 -3.4907117 6.8620386 -2.882719 -4.913956 -3.5178049 1.867294 2.8266134 0.78240365 9.684722 -1.5716488 -0.2816905 6.249924 -4.320254 -7.6229286 2.7652786 -4.865276 0.25737116 7.96718 4.686732 1.7024138 -2.0848675 7.1614714 4.5260196 6.9361587 2.8389864 5.5751314 -1.2565024 1.9184514 -4.20348 2.7214007 0.93604004 3.9724536 4.518061	Methyl (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate is a hydroperoxy fatty ester that is the methyl ester of (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid. It is a polyunsaturated fatty ester, a methyl ester and a hydroperoxy fatty ester. It derives from a methyl linoleate.
160635	-0.39495614 2.5537353 -3.7945328 -1.3423971 0.12958363 -4.328776 -2.4804292 1.4985149 -3.0683818 2.757164 1.9227054 -6.2260113 0.53769046 -2.5433302 -1.4315466 -2.1924157 -0.062518865 -1.8809896 -7.1005716 2.4323485 -2.0721948 -1.7255844 -1.4233491 -2.726591 -0.7845283 0.89800686 -0.9346901 1.2589502 -2.321778 -4.1486564 -0.44349566 0.111811474 1.1326951 3.1775002 1.7134949 0.13220009 -3.2797291 1.326848 2.1911685 3.0049887 -2.9096398 0.9886867 -1.9227053 -0.14110269 -4.526463 -0.19142726 -1.0661979 -0.20183343 -2.6883354 1.8243855 1.2541517 0.45103252 -0.41796494 1.2623878 1.4501046 0.70618606 -0.8625023 -0.9291548 -1.2792369 -2.479575 0.7309224 -2.296632 2.923268 2.6629379 -2.8311908 2.9787142 2.4925995 2.4596896 -1.7972014 1.7818363 2.5542653 2.566705 -4.6327877 -0.8185867 -1.9674807 -1.1036979 -1.0654037 0.29263574 0.6808004 5.0506463 -3.0352159 -2.609242 -3.4582627 3.9771717 1.5228738 -2.0729182 -0.4814421 1.6913097 2.465862 0.14979395 -1.2966677 0.30152205 -1.9967325 1.9479696 -1.0741212 0.20580858 -0.00013279915 -2.6838927 -1.0740995 1.087556 2.6739943 0.9481098 -1.9839741 -1.0838871 1.1053684 -1.9227027 1.5649135 0.39093408 -1.1544563 0.65852386 -1.4179486 0.2141943 -2.56111 0.6919599 2.0075772 -1.4675028 2.7747152 0.8000337 0.88659245 2.4870136 -0.21415713 -0.926257 -2.619394 0.058522865 -0.60623723 -1.266387 3.526111 4.43643 0.5754589 -0.23494935 4.4427447 -0.27447546 -0.993709 2.7447016 1.66976 -1.8624108 -1.3791693 0.59380496 5.2596645 -0.23182917 -0.16897428 -0.77282995 0.98839045 1.3161367 5.1168013 -3.180421 -3.0424776 4.367804 -3.4944708 0.6926141 2.0299988 -0.20826153 -0.9070372 0.280724 0.2434657 1.688849 3.838572 2.792807 2.1731422 -1.1805127 -2.8965132 -0.7929556 -0.35773107 -1.5893108 1.4044489 -3.25709 6.166737 1.9051671 -0.7023807 -0.8880112 -1.9189926 1.523693 1.7480592 0.33907008 0.709656 -1.1823754 4.98253 2.1321785 -3.1579473 -5.16512 1.9071283 -1.7631769 -3.33071 -1.6403246 3.0827444 2.3693655 -1.7013534 -1.8910301 2.9996262 1.8366336 5.3421993 3.2961426 1.5501301 -1.4004495 -3.264128 2.0631945 1.7471359 1.0908574 1.8402328 -1.4358611 -3.2563696 -2.709812 0.39807862 1.2258294 0.27414447 -0.9223392 1.8017265 0.9878835 2.2814891 1.822777 -0.029534996 1.9479067 0.5707697 -0.7350733 2.3873367 1.467533 -1.801678 0.05160831 2.7066195 0.7774267 -0.27348524 -1.0142194 -1.365632 2.0940585 -5.414745 1.3900396 -2.9562733 -2.354378 -3.9100595 2.384339 -0.76750565 2.0461438 -3.0141854 -0.4763058 0.25424293 2.6406608 2.220893 -0.73302156 0.5609672 -1.5150572 1.3824587 0.055538587 -0.4244063 1.313012 -1.1243777 -2.7294471 0.6893983 -0.8221984 -0.0724656 1.5541201 3.0951564 -0.109319076 -1.572865 3.0702243 -0.018505603 3.5146377 1.9817371 -4.1636057 0.76584744 -0.5103175 0.41289794 -2.723146 -0.6916108 -1.007247 1.7922025 0.005266573 1.9762353 2.8460119 2.2442656 -0.59539557 -4.16941 0.62283796 2.0204852 1.6049653 1.0388563 -0.46166825 -0.05761942 0.2711029 -0.20849209 -0.77626085 -1.589741 -3.2103198 0.3035768 -1.0580732 3.1833155 -2.4142659 1.2494998 0.3775357 0.35055122 -1.4004242 3.684084 -2.8124 1.260485 -1.2094592 0.27779636 -2.9702497 1.3993918 1.3876307 2.0396953 2.4274127	Beta-guanidino-L-alanine is a L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by a guanidino group. It has a role as a Brassica napus metabolite. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid and a member of guanidines.
447715	5.550777 6.083241 -1.6215992 -2.9907768 -3.7597837 -8.5350895 -4.4444113 -0.020610308 1.3344455 9.484169 5.59638 -8.906404 -2.7026534 9.58334 1.4062629 0.70223945 9.740186 -3.636225 -11.611172 6.9019446 -8.601052 -9.742472 -8.807902 -3.4932866 -10.192256 4.94554 2.8479288 16.126188 -0.90565807 -8.344566 1.6106005 1.4021262 -2.2378376 8.628173 13.4906435 0.28188056 -2.5878215 6.8304033 -6.0537653 2.1296105 -7.71657 0.45228425 9.888096 -0.45076004 -4.743612 -2.868127 2.5414314 0.4875922 -0.82116425 8.641579 5.8376274 -3.3548713 7.3558297 -1.182455 4.635091 4.727046 0.6856971 6.7261353 -1.4348866 -1.2195518 6.8360047 -10.160424 -1.5503455 12.175267 -4.2642174 -2.85641 3.5577655 4.784481 3.0260723 -5.9740405 -5.1054764 3.6800067 -7.7529526 0.088911735 4.470953 -6.689305 -4.7681303 9.633542 3.3544867 3.5176487 -3.7000496 -2.839177 -2.0680401 9.2008 3.2327871 -8.010527 6.243054 -3.326644 13.0953455 -5.7345657 4.507606 -0.39677674 -1.8232213 2.0794969 -2.791635 5.467114 -0.6510705 1.6883569 -3.091396 -3.036409 2.6122239 -8.019732 -10.86814 0.8581723 5.704512 5.3307567 -8.382985 -5.7850094 -6.161517 9.391569 -9.234345 2.853743 4.2109423 -1.2839037 7.345463 -7.238771 -0.19940925 2.4946694 6.769944 8.843895 5.5976176 3.8088129 -5.2731123 -1.9534546 6.993145 -13.534341 12.183616 6.425295 -6.7733254 8.672633 5.6655107 1.7325125 -11.186959 3.5623467 10.446005 1.9767622 6.9869347 4.2854104 12.678857 8.207715 -8.050326 1.792645 1.6173732 5.2823143 3.9891145 -6.7964106 -7.747114 7.680004 -7.0588675 1.6970601 -2.1492887 -1.8648491 -9.2134285 2.8575342 4.500095 -2.2873693 9.610759 6.5683575 10.889501 -4.1685286 -11.712885 2.1359265 -7.7327 -5.33719 -10.712387 -3.298315 12.574075 4.0465074 -7.4336543 -1.5388666 -0.44704106 6.333847 2.33939 3.0799026 -3.7724748 -3.0615914 3.400171 12.496736 -4.1522107 -0.00992129 -3.4349813 6.252147 -8.573389 0.58682805 6.6048346 0.3108861 -0.53741693 -2.126689 4.159509 5.381951 8.477574 9.288855 4.8955207 -6.002959 2.5624113 3.9129162 7.6902857 2.4955044 4.343649 4.6339164 3.8208795 1.6744336 6.9222107 8.980183 4.894522 4.53841 3.2830405 -0.56720173 1.9352589 6.554343 0.91542476 -2.5094872 -5.752284 -8.065911 1.5735441 3.187906 0.3143268 -5.079807 0.64647096 -1.656122 3.9521956 -5.582345 -4.9357862 3.2546415 -2.350013 -8.022915 -7.570617 2.3483999 -1.9077435 7.6313543 1.1022978 -1.930794 3.0795324 -0.34348062 2.315161 3.574052 7.4919577 0.9647187 -2.860002 -8.711535 -6.5529766 -1.5573528 -3.912873 2.4323478 -3.2383158 -0.45862067 -1.4632306 4.2184067 -3.6810489 -5.724021 6.349588 1.5896275 -4.5513363 4.889751 1.6117059 8.011781 6.7530007 -5.8734646 -2.5250187 3.0281003 -5.5676546 0.50531757 -4.3901424 -0.12561336 -3.6644232 -2.5741937 2.883529 -3.822111 7.2370095 -1.6543005 -3.4571617 -2.9533443 -2.76173 5.359163 9.66751 1.4591012 -2.2194772 -3.7224905 -1.0734706 -7.0058284 -8.559466 -2.6518195 2.48177 -0.04166816 2.930179 -8.354251 -11.884497 -3.521546 11.754475 4.28988 3.7719085 -2.257882 14.96321 -1.7484499 -3.7375147 -14.043143 1.0844799 -3.63211 3.9340236 6.065041	Obeticholic acid is a dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis. It has a role as a farnesoid X receptor agonist and a hepatoprotective agent. It is a dihydroxy-5beta-cholanic acid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a chenodeoxycholic acid.
129011042	-2.4947162 6.6382413 1.969337 0.30054426 -0.36630735 -20.835892 0.7276132 -1.0091851 10.715197 3.5636303 0.7085699 -5.357353 -9.173405 8.376465 6.5314016 -3.4886053 4.0199547 -6.4520535 -21.93555 12.287025 -7.042165 -11.912387 -7.8682446 -5.2349367 -8.435396 0.6862903 0.58923477 6.5515695 -1.3148216 -3.2317955 0.3580238 -0.42878705 2.7213192 10.689356 14.424022 1.7554127 -4.7727695 9.1854515 1.1642268 -0.79288685 -9.425403 5.034865 -0.7438726 1.781208 -3.0886326 -1.2853703 0.93291974 3.0145667 -1.8646014 18.810982 5.908907 -1.658759 9.3508625 2.4252825 11.284316 3.3206263 -5.7765045 7.8203435 -4.393521 -2.9268615 4.179045 -6.901083 -0.5137689 6.0467944 -7.6563416 -0.27853882 3.6172025 4.4266095 1.0181048 -5.3032303 1.1153817 3.3619218 -6.8132744 3.2881725 -0.22505774 -7.7427597 -16.02355 12.336754 0.8033215 6.0390525 -6.036776 -7.65144 -3.974264 3.7324464 4.50973 -3.0663586 3.536495 2.7798312 7.1185646 -2.633391 -1.0558337 -0.86209893 -2.530043 3.9327474 -0.60718435 -4.2848268 9.135062 1.5119711 0.22701007 -3.0531347 4.9271784 -1.1914465 -12.420096 0.40398195 7.9789305 4.4418006 -2.307238 -2.24677 1.1541052 3.2946084 -9.099304 4.6664844 3.844751 -2.7013218 11.811101 -7.5990314 -2.379339 5.9035697 7.983784 8.575764 9.19761 3.0641942 -10.430516 -6.108344 6.504709 -16.391106 15.179619 5.1617537 -11.484998 7.0549207 0.50342864 1.8542508 -9.073528 14.390411 17.879967 4.332536 7.198834 -2.628652 12.779175 11.834608 -8.813049 -0.5990701 2.3007824 1.8134234 20.637735 -6.8557796 -8.2304 13.5160265 -9.657649 2.089422 8.971518 0.94098115 -4.918404 0.83375174 -0.14151344 6.9770756 15.683877 6.679833 16.039307 -3.697087 -15.996618 1.4379767 -7.427055 1.5495195 4.383186 -3.4036207 25.828545 6.2836986 -11.124136 -1.3933307 9.467593 10.342469 7.792156 -1.2383391 -2.899785 1.6882576 12.165754 12.239923 -2.9696739 -1.4476624 -8.522336 4.67581 -9.892921 0.098559365 2.4263635 -1.8887509 2.1935532 -5.988577 3.591433 -0.448089 6.8131886 5.55302 4.4373636 6.6613927 0.66053885 4.107404 4.7203135 0.49285287 1.072984 0.8441398 -0.9186889 -3.027795 7.184016 13.59169 4.887148 1.0420431 -1.668349 2.5289927 1.1574974 9.61425 -0.0981268 -2.2863793 -7.881833 -3.7322438 -2.2808356 6.5081487 -2.0216494 -0.89324796 2.9567394 -5.543406 -3.7269084 -2.714412 -2.272839 8.395022 -2.9700706 -10.0165205 -7.428828 4.8230047 5.043151 4.022654 1.3074844 5.7678285 2.4743178 2.1794925 -1.7061553 1.6563667 10.539532 -0.3262548 -13.402781 -5.4908953 -3.4840798 -2.1905358 -1.7052542 0.010949954 5.1337833 1.55528 3.703934 -6.6968513 -3.1260073 -3.5479105 2.702471 3.3977041 -5.063144 4.5499268 4.3702564 7.6633596 0.54278237 -13.178412 -4.287752 3.5230927 -6.4737415 -4.979677 2.736839 0.5261924 0.6821015 -5.5692573 5.5117626 4.509141 6.7379727 0.10581051 0.65906304 -0.7991857 0.8951093 3.6962314 14.5630245 10.370277 -0.8476505 -6.359089 6.502001 3.7604616 -1.7072504 -2.9835393 0.90256065 2.4323475 10.435412 -9.180627 -2.7711203 -3.6945193 11.730419 3.047717 6.3932686 -7.262977 16.25451 -2.9348075 2.2390144 -12.352884 -2.9478073 -4.825505 8.975906 4.1306186	Beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe is a beta-D-galactoside that is the methyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-).
11363	-0.9117414 2.804252 -0.8642823 -2.0186856 -1.1578338 -4.566525 -2.8356013 1.9278326 -2.7728112 2.0395372 2.3737416 -1.8024971 0.5147373 0.15323031 1.0268521 -1.7471712 1.2870336 0.141318 -3.676435 1.5994744 -1.6626153 -0.92526525 -0.1385454 -3.2368133 0.14829004 -1.2137452 0.23458916 3.3795536 -0.9715715 -3.2381105 -1.49921 -1.85763 1.1178968 1.4566573 -0.49990818 2.7853045 1.9204485 1.1854166 0.47347027 1.9362146 -1.3812958 2.7752442 1.0469449 -1.568005 -2.2638128 -1.1083494 2.758971 -0.96310914 -1.5079812 1.5854323 4.160881 0.045308188 1.2458079 1.6033491 -0.24456808 -0.5764936 -1.1293019 -3.1867805 -2.046873 0.26087773 0.4983027 -0.14020832 0.550624 1.2262967 -2.4074674 2.4732873 -0.0032496229 -0.20113955 0.004302429 1.682722 0.25601405 2.7575054 -2.8985696 0.8704361 -1.0843005 -1.1800363 -2.9866776 0.85862005 1.7385509 3.2616582 0.07018739 -2.0474677 0.28903148 0.8641025 -0.46310383 -1.9786971 0.8783463 -1.5352434 2.4758956 0.4984495 -0.8307389 -2.3614614 -0.09987058 2.7526157 -0.28821814 0.5277398 0.83269083 -1.0204167 -3.665653 -1.7864883 -0.9966601 -1.2592316 -2.0266807 -2.0127785 0.71870273 0.14031512 -0.7009689 -2.6036737 0.41660285 1.0052259 0.09682045 -2.7880864 -3.4249918 -0.9619966 2.3055973 -1.7610747 2.7570508 2.3077357 -0.07969339 2.37098 -0.5132999 -0.67709434 -1.1984377 -0.9274997 3.016838 -2.9546347 2.9668717 3.0803733 0.80012506 0.69234085 3.3172748 0.953135 -4.87953 2.3635764 2.4287717 1.2353541 -1.9516346 -2.1154377 1.7187734 2.8382528 -1.1377705 -0.30299178 -0.7610304 2.4078531 5.2915287 -4.406739 -0.5797596 0.89660114 -2.436132 1.2739476 3.6683075 -2.7540693 -5.4043074 1.1040254 0.6281171 -0.44456843 1.9082178 -0.60684514 1.6954744 -4.0743318 -2.49074 -0.3656995 -1.0586584 -2.0549614 1.3587785 -1.7834218 5.42826 2.563677 -3.5257277 -1.722073 -0.28530407 -0.14695048 3.0401585 0.95535606 1.5512319 -2.3721347 3.1501374 1.8742812 -3.3990653 -1.9595454 4.1805644 -0.22594443 -3.6796021 0.53783274 1.438992 0.9337025 -4.6806602 1.8284259 -1.2814101 -0.120584555 4.0796347 -0.71690226 0.7379887 -1.8017923 -2.63824 -1.2133884 3.3893397 0.9756529 -0.21607558 -0.091879584 -1.5618043 -4.4378643 0.36246067 2.8489094 -0.25104252 0.109776 1.8584073 -0.28110412 3.335876 2.3344338 -0.0897439 2.872358 1.0907253 -0.2286763 3.0531435 0.7661132 -2.2914906 0.53238684 0.5140954 -1.1267153 1.4349993 -1.0717608 -3.7132738 -0.9954412 -3.9531128 1.8364618 2.3871446 0.4021327 -0.74677134 -0.19413054 1.3731861 4.019725 -0.6303074 -1.0928519 -0.51676714 0.93302596 -1.7184744 -0.7143435 -0.6670836 -1.0777833 0.20963764 -0.6187718 -1.3559864 0.062051013 -1.4089518 -2.4429307 1.6197115 0.7350978 -3.0992954 1.2847543 1.7394549 3.053294 1.274549 -0.79642403 -2.277137 0.19316849 1.7074152 -0.89540464 0.785712 -2.6377192 -1.0945746 -2.0196056 -2.6820884 0.52971107 -2.6954846 -0.35539746 -1.1573808 1.1494542 0.73558646 0.9363231 0.65893495 -1.1854265 1.6302474 4.3706036 3.6615462 -2.4629195 0.43255407 2.6317058 -0.47023755 0.539558 -4.2111354 -2.0323474 -1.4596335 2.1158376 0.7007185 -1.2238418 2.644843 0.10172545 1.7792841 -0.49623507 2.7138987 0.7069671 2.4550452 -1.6591038 0.5315791 -2.581919 1.1390394 -0.19625035 1.1063088 2.6789896	1-phenyl-1,2-propanedione is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has a role as a plant metabolite. It is an alpha-diketone and an aromatic ketone. It derives from a hydride of a propylbenzene.
9832292	-6.897993 12.363547 -2.2823634 -13.811356 1.3741944 -17.294697 -13.029904 6.9399753 -15.251759 5.6498556 24.982384 -19.24581 6.378808 16.07187 11.052762 -2.5756116 4.896251 -0.9538377 -28.182402 13.787451 -15.372877 -13.990162 -1.3790189 -19.642527 -4.4726186 1.290515 5.4440136 23.074215 -8.151558 -11.859332 1.3910165 -7.62925 4.4415894 11.869051 7.528696 18.160849 4.6374383 8.657673 -1.0110197 5.2463827 -7.505967 0.7485538 -1.3324084 -11.539799 -3.924792 -6.5613747 16.66682 -8.014438 -1.9842613 17.756115 17.607477 4.394023 6.2958355 5.4353323 1.0778005 0.5524359 -4.112397 -1.3213347 -7.4730105 -3.6192312 -5.036106 -3.7585425 2.9936986 9.151388 -4.1467767 4.368758 5.255767 1.7945036 1.4780889 1.7053127 5.7418876 8.735932 -9.83104 5.450442 -10.334959 -1.9280381 -15.458675 15.964693 13.967929 21.553692 -5.963987 -9.425505 1.2814142 3.3194852 3.2804325 -9.802496 -3.7678514 -4.397915 22.37548 -3.6477845 -6.0392504 -11.315069 0.9743746 6.955912 3.456328 5.0249434 1.2645049 -0.67875695 -14.37503 2.7406964 4.9920387 -9.447244 -15.995763 -10.191588 7.201005 1.3707852 -4.6826963 -9.469255 3.4936705 4.899858 -12.416069 -14.771936 -17.511234 -4.5972624 12.7548275 -9.304414 6.20025 9.451626 0.9863956 13.67555 7.3875856 -0.8143706 -9.240638 -3.9619074 16.490738 -18.939058 16.777613 16.954283 -9.881693 2.3848238 13.8089485 0.8166189 -21.124674 8.67247 12.889241 3.6726427 -9.300299 -11.632722 16.908916 9.476778 -6.0819225 -3.5015705 -2.7651064 10.961348 23.197943 -26.444221 -4.714321 7.7850995 -15.9866 3.8137524 15.923327 -8.426065 -27.5032 8.5203085 -2.1387348 1.7564969 12.830716 4.3121924 6.745943 -17.758032 -11.119537 0.8571962 -5.434318 -11.207356 18.606733 -5.6390047 23.821192 14.740894 -7.2714324 -9.271905 -2.7232695 8.176755 11.9233055 -3.1216748 1.4487087 -7.780182 17.451681 4.182829 -18.412804 -9.651295 14.628638 -5.953269 -16.607405 -0.009636149 11.155621 1.0488355 -13.660117 4.953146 -1.1901779 3.5806527 14.526567 2.5089195 2.9023015 -5.767455 -9.010133 0.986227 10.215687 -0.66159374 3.3937514 -2.3973393 -2.0631387 -15.708439 7.530512 9.300725 0.14310658 -2.1401272 -0.98433733 -1.535364 14.035131 4.2159214 -2.8777027 11.741547 4.9151626 -1.3188803 7.0200686 3.4428267 -8.280983 6.9761457 2.512815 -7.522509 6.2072663 -9.463762 -17.25747 1.2130148 -19.237192 5.097551 10.709586 0.19061755 -3.2138293 -0.049993277 2.6486971 20.650301 -2.2408504 -9.002882 -1.8919429 -2.8344824 -1.5613823 -2.110683 -3.4313624 -2.6398854 0.076464206 -4.5723386 -0.7938758 -5.2854123 6.5946016 -2.5068989 -0.93438995 -1.7928553 -11.2696295 8.9247055 5.8506875 15.027191 10.276455 4.714487 -12.385984 -5.2802224 12.02367 -11.034138 3.2148168 -7.4733267 -0.8819289 -10.528735 -10.418412 1.7468023 -11.875524 4.0065055 7.354832 4.3190327 8.517988 5.713265 3.9798331 -7.96866 -1.07653 14.663555 22.335178 -6.281512 8.225416 10.696318 5.7900543 1.4089017 -23.037897 -11.9029 -11.694644 17.340235 17.606462 -5.316578 7.290763 1.5241344 14.96501 0.81201285 7.843506 -0.45196456 15.365095 -11.601887 -1.017993 -13.545801 -0.17009865 1.7031609 5.1235943 10.640735	(S,S)-formoterol fumarate is a fumarate salt prepared from (S,S)-formoterol by reaction of one molecule of fumaric acid for every two molecules of (S,S)-formoterol. It contains a (S,S)-formoterol(1+). It is an enantiomer of an arformoterol fumarate.
53262360	-0.7322532 8.251914 2.2281308 -0.8125046 0.07234336 -14.113346 1.9127917 2.232746 6.196513 2.410172 2.0183942 -5.0071855 -4.67942 5.0824285 1.6564536 -1.2099628 2.9771087 -3.2444155 -16.517454 8.735702 -5.7124443 -9.553142 -7.3616767 -4.391609 -7.4165397 1.5149502 0.7819384 4.566234 -0.47136724 -4.072743 0.33329064 -0.7175356 2.3071222 6.1347427 10.771096 2.2933493 -1.7974031 7.0282516 0.6732114 0.38720897 -7.19194 2.5350323 -2.8962939 -1.5551418 -5.1729107 0.9175083 1.2589637 3.1123624 -1.1540755 9.856171 6.5606155 -0.7217682 4.7949233 1.6263436 9.699088 -0.6527788 -1.7859976 4.3017883 -3.10611 -3.4048023 1.5176256 -6.004165 3.5154545 6.6095157 -4.212446 1.3629113 2.7811036 1.5615138 1.6197957 -2.8744755 1.1333094 5.0252776 -7.120172 3.2765589 -0.24530572 -2.423136 -9.795779 6.9942193 -1.1464012 2.790462 -4.6337905 -5.063302 -3.0111907 1.5947282 1.5482558 -2.285957 5.9278836 3.499134 6.455215 -2.3144548 -1.3640983 -1.6387134 1.0999203 1.4105171 -1.6377323 -1.083941 6.4936423 0.24801998 0.6133671 -1.2708246 6.9759398 1.7726519 -8.671802 -2.301753 2.210731 0.21652672 -0.52078676 1.6594211 1.6568983 3.6088042 -4.6885676 0.044202417 0.6731924 -0.9486487 7.989114 -4.6279364 -2.7727628 2.1314902 5.777965 4.747159 6.5689297 2.0942123 -10.957439 -1.6154906 2.8409245 -10.649847 10.805789 7.693292 -7.070174 5.303457 1.7677331 3.23143 -7.956805 8.953996 14.68613 1.8844442 4.7224207 -1.1626776 12.394004 6.9758005 -4.1516604 0.4010109 1.562076 3.9148402 15.440252 -7.563851 -4.9070797 11.331097 -8.255153 2.7721097 7.4303865 1.740773 -8.930822 1.7709564 -0.18135153 5.783682 12.269862 7.898344 12.320289 -3.6453118 -10.697012 1.0687786 -6.516233 -2.1333268 3.0097046 -3.841305 18.507296 4.175962 -6.4721785 0.15352228 4.934891 7.556422 6.023439 -2.4312913 -2.201705 -0.46994117 11.702669 7.170496 -1.2864075 -2.1739454 -4.387552 -0.4925856 -7.1263022 0.5231208 3.719956 -0.18412301 2.7871463 -4.7738404 2.4698474 -0.528346 5.786685 5.771445 3.1777704 0.6707522 -0.7902504 5.0307918 3.0624878 1.0608479 -0.8609501 -0.5048742 -3.4203794 -0.5992818 5.4758477 8.029992 3.6187158 0.27067113 -0.94619477 0.5576157 2.0859725 6.475964 2.215284 -1.4185175 -4.916561 -2.1551719 -1.799586 3.9000587 -3.0165699 1.8504884 7.4978733 -3.154289 -3.587162 -0.9038179 -1.6154867 6.8035755 -4.576893 -5.945097 -6.647537 2.8534086 0.5581673 2.309374 1.0607278 3.3799849 -0.89886594 1.5368252 -2.049817 -1.0031701 7.6321845 -0.7785875 -7.9683595 -3.5338655 -1.477788 -0.8782642 -1.1044244 -1.7767041 6.8610992 0.042336076 -1.7527239 -4.2703934 -1.1021503 -0.9126673 3.6038 2.3480248 -3.0799537 2.946361 3.1684258 4.3692055 0.54916245 -9.985741 -3.3082757 2.9155688 -3.5836656 -4.3118854 1.8429152 -0.55320334 2.6327846 -2.820194 5.798716 0.4723701 4.253402 -3.5830717 -0.058753345 2.0347235 1.910773 -1.6478591 10.661978 10.615138 -1.7031124 -7.3454547 2.3978875 2.799224 1.5123192 -3.311542 -1.0268681 -0.25980636 6.6261306 -5.999873 -1.6306274 -2.8201184 6.582001 1.2310989 4.2809057 -5.4149957 9.84525 -3.491054 1.8132901 -7.888306 -3.1024704 -1.011229 6.548374 3.9498012	2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid is a carboxyalkyl phosphate consisting of D-glyceric acid having an alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position It is an alpha-D-glucoside and a carboxyalkyl phosphate. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate(3-).
213043	-0.4720657 6.119083 -3.1427896 -1.1757671 0.6694149 -6.7929735 -11.324881 1.1936917 0.2862618 5.6875315 6.4035454 -9.593675 0.2475845 15.423354 6.8335295 -1.5434172 5.70589 -0.23856694 -15.572979 5.6958137 -4.615297 -4.496783 -4.4189744 -3.680979 -4.6206164 0.55486673 -2.7522285 11.87561 -0.4345584 -3.4006677 4.548204 -0.11843843 5.011081 6.7248125 6.5213175 2.1014597 0.25762624 3.9016318 2.6274703 -5.4125233 -2.2879803 3.4537551 1.3380804 -6.1085253 -0.059551507 -7.0913544 6.446464 -5.22453 2.3166587 5.1813755 6.1558685 -3.9926176 6.330438 3.733292 0.6269133 1.9322582 -2.0491807 -3.9071403 -5.714442 -5.221059 -0.35075366 -3.5454583 -2.0378256 5.5443616 -1.2052753 -3.4894269 0.6038064 2.8834896 0.46466935 4.056127 -0.38879257 0.73326325 -4.909686 -1.0613303 -0.15251717 -0.65817696 -5.704144 11.757378 7.8735723 8.255031 -1.0125296 -3.865301 1.500879 2.7979314 1.629002 -2.0995874 1.5089631 -4.3467 11.184186 -5.19093 -2.354472 -3.942347 1.4167246 -2.0299075 0.8919431 2.3772485 0.3375258 0.3750221 -2.1269128 -2.2299206 -0.08480917 -7.5108657 -8.695634 -1.9807845 5.224979 2.9143956 3.6839948 -6.3559813 1.2210941 2.3250582 -4.5636287 -1.9656609 -4.225665 -2.7529094 10.457581 -3.632722 3.3966227 0.7272548 6.4869313 5.8392267 5.7173204 -1.5126541 -7.225475 0.17749457 9.255531 -9.7604685 12.084035 3.4977837 -5.0811605 6.682617 6.0772552 2.8542116 -10.687145 5.047918 13.037313 3.9159234 0.6121628 0.30079713 5.066231 9.266277 -2.8018787 -3.0483136 -1.4472934 5.771651 7.160985 -6.315316 -2.826446 4.0552793 -10.722043 1.8700067 7.3609986 -2.1745744 -15.149007 2.234703 -3.2717772 1.7881331 8.838219 2.8782957 4.1214128 -7.8822036 -5.5153937 -1.3104342 -5.7652907 -5.2166452 6.629049 -6.3112607 11.562891 7.1063404 -2.0459952 -3.1960437 -0.6365797 0.34930682 8.036637 -3.3114076 3.6515288 -2.581697 1.5120742 1.7640333 -0.78604615 1.6198993 3.4912918 0.007735394 -2.224227 -6.5170565 8.775473 -3.1958065 -5.322985 2.364004 2.3972697 1.38934 6.990931 -1.1046125 -0.20940153 -0.59227794 -4.54612 -0.45203975 -0.23013715 -4.749064 1.2376012 -0.37258738 4.8518367 -6.8307323 4.1652145 4.541902 1.7395085 2.802982 -0.709967 -4.0225625 6.65915 3.9873362 -2.9619792 7.73888 2.3686862 1.6368272 3.1473467 4.42176 0.70166016 6.051303 -1.0119325 -3.5606017 4.9177027 -14.700311 -6.244019 1.1754094 -6.855097 -4.2266774 5.246363 -6.8092313 2.1299572 -3.6112823 1.3071618 7.7520137 2.304578 -3.8160522 0.12160829 3.5106943 2.3234766 -0.31286076 2.3488464 -2.6103566 -0.3873681 -8.092546 -4.7088056 -0.062460963 -0.14121692 -1.2019559 3.9047768 -0.29774597 -2.281291 -1.27632 1.5513282 4.344208 6.0867796 2.0654523 -0.94795966 3.2707086 3.8565392 -9.503412 -0.18389659 -6.304885 -4.10493 -4.313828 -5.592763 4.4752693 -6.4732075 -1.3353947 -2.0756042 0.98819274 0.34118593 6.149364 0.93642104 -0.77345425 1.1012514 5.42582 12.127688 -5.285055 5.7531624 1.9329526 0.80331415 -1.6672832 -7.8424883 -6.50987 -5.57582 7.0676064 5.7077684 -7.314186 0.85192806 -0.6392784 4.482891 -3.1215508 1.1366036 0.45700687 9.590083 -4.217545 1.1164049 -7.299968 1.7775204 0.17306009 -1.9468226 5.667733	5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine is an aminopyrimidine that is 5-methylpyrimidine-2,4-diamine in which one of the hydrogens of the methyl group has been replaced by a 2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl group. It is an aminopyrimidine, a member of chromenes and a member of cyclopropanes.
135421845	0.53391266 4.975705 -5.0980396 -1.3381656 1.1358693 -2.9093273 -6.1415367 1.429457 -5.1606054 3.495419 4.556076 -7.393459 2.2129502 7.692364 4.710882 -2.549607 1.846832 0.6076509 -8.141551 3.3581982 -3.5923476 -1.119175 0.1614284 -3.3372047 -0.16777569 0.6121532 -3.5030115 3.6776469 -1.9865514 -5.053385 -1.2969366 0.3526466 3.8731892 4.7480254 0.75806856 1.795109 -0.25574538 1.5574362 2.0500553 -1.0636708 -2.119748 1.19306 0.6264625 -2.2566879 -1.0816724 0.007652361 8.044624 -5.7175264 -1.8876685 0.8142904 4.4655213 -1.2154257 2.8019812 2.21641 -1.2314273 0.9897118 -4.150562 -4.6571603 -4.091739 -1.5368938 0.094438925 -0.79242694 0.115641594 1.3869386 -2.2545574 2.1973946 -0.84721774 2.0337903 -3.337801 2.351865 1.9980979 2.0374975 -2.897496 -1.4303244 -2.1554158 -1.6077614 -4.198359 4.5447745 7.485791 6.1024923 2.2271261 -4.426255 -0.0026753247 2.398303 -1.394275 -0.24408758 0.5530626 -0.3074698 6.5350637 -2.1776161 -2.5967567 -6.5112824 -1.7995654 0.14826953 0.7652339 2.203601 2.465952 -2.516088 -4.06971 0.8178036 -0.0029438287 -6.093175 -4.0716457 -0.7174851 3.5676267 -0.2272045 2.2255678 -3.2149627 1.8823291 2.2007835 -4.3017507 -0.12902199 -4.024139 -2.7027133 4.7739844 -0.98624736 4.217212 -1.6076059 -0.4191623 5.394173 2.1634228 -4.366982 -4.104778 -0.93647206 5.2044153 -4.1865015 5.484676 4.319654 0.2515502 2.1500297 3.2221165 -1.0281129 -5.1905584 0.16716477 4.7421384 0.1471004 -0.92646235 -4.00754 0.261412 2.5171826 -2.6857207 0.65253854 1.2574267 1.9369016 7.4911666 -2.5347695 -2.4617372 3.240988 -6.13363 1.0910193 6.808881 -4.350338 -7.879392 0.27191484 -4.1686416 -0.41820127 2.9048162 1.166094 -1.0591735 -6.3264313 2.861895 -0.9571808 -4.811724 -0.83087224 6.0950346 -3.8627374 7.7728596 3.9845657 0.4673395 -2.2211514 -0.85678035 -1.8284022 5.4577394 -0.34063208 4.3812823 -1.6338673 3.931132 -1.7704983 -2.7386165 0.77063346 5.040435 -0.46690303 -2.8569546 -5.874872 3.7295825 0.2068635 -7.1958475 2.630509 0.32053202 -0.5532564 9.392676 -0.029052228 -0.35708636 -0.5940566 -5.1241727 -2.497777 1.5534716 -1.6541219 -0.5506877 -2.9575047 2.1621819 -8.240315 2.1720412 0.8801913 0.36620992 1.0790553 -0.3248443 -3.4542074 6.1915045 2.600789 -2.522824 9.4632015 3.9185755 4.005683 5.6820893 3.0473328 -1.0075976 5.437607 -1.4777566 -1.6092843 3.574961 -10.752857 -4.1980844 -3.7690525 -6.6910143 0.2915517 6.652056 -6.6400948 2.0524054 -3.860538 2.6650262 9.27137 2.3735948 -2.9940264 -0.9508719 1.6623479 -3.087529 1.1423633 3.696401 -0.5301233 2.7793734 -7.439205 -2.3145185 1.5336163 -3.5079358 -2.101273 4.6808157 0.14284383 -2.9453628 3.1915014 0.57182854 5.911481 5.2213616 1.9652246 -2.895462 1.4571111 2.6364105 -2.2329638 1.1448742 -8.346161 0.2672343 -2.1866643 -5.6642065 4.288394 -4.6822705 -0.48736587 -2.0164158 1.6799972 0.9549766 6.0868845 0.09751254 0.53668725 1.5599183 6.8160577 7.1366987 -6.6703444 4.637569 6.317831 0.41538528 -1.2493172 -4.2892137 -7.2408605 -3.2970328 6.130218 3.4138868 -2.7287493 3.8507485 0.6761715 1.1554635 -1.0457788 1.9928476 0.01323821 3.5964973 -3.358063 2.2730231 -2.9608984 0.97156703 3.1635725 0.4182132 -0.57008564	Azure C is an organic chloride salt having 3-amino-7-(methylamino)phenothiazin-5-ium as the counterion. It has a role as a fluorochrome and a histological dye. It contains a 3-amino-7-(methylamino)phenothiazin-5-ium.
56965901	-0.84422266 8.17406 -6.3702607 -5.392101 1.877017 -5.433195 -12.126575 1.2575608 -4.138036 -0.98736936 7.9739122 -8.653645 -0.8841104 10.468983 1.1087623 -0.88831013 2.63882 -0.40177298 -13.634184 7.1757092 -10.182408 -1.5068364 0.5540141 -5.589113 -4.2420454 -0.6036907 -0.33372402 7.250361 -0.18187024 -4.679375 0.055750504 -0.5149532 5.6268077 9.5971985 0.7319363 6.533077 6.563473 0.6119682 -0.2162124 -1.1384519 -3.9461532 -0.35463268 0.060411617 -5.6196094 -5.2490664 -3.1612976 10.543966 -8.675981 0.86085516 1.2136539 7.0298285 2.6150503 5.8237634 3.89537 -0.21388763 3.6066344 -0.8481608 -4.3748546 -6.671484 -4.5482717 0.5730795 -1.8911108 3.3617165 5.0988035 -3.8843691 2.105363 2.858346 3.7348316 -2.222992 4.8170385 0.5188652 6.8401365 -4.728585 -3.7088854 -5.3502116 -0.9320935 -3.0039237 5.76335 11.980793 9.168606 2.1845834 -3.7964988 0.20495829 2.854209 0.16951874 -2.940917 1.9012414 2.2690258 13.514546 -3.3051956 -7.1253533 -10.010656 -0.3391211 1.6403601 -0.72096044 6.365871 0.08751811 1.8107573 -7.252811 4.2213993 4.196083 -6.376155 -5.8139153 -2.8188977 1.9290735 0.58976686 -0.9340581 1.0541109 -1.6747189 5.2764783 -3.603799 -5.554017 -4.739412 -5.2601295 4.177582 -4.8320723 1.9194689 5.268813 0.4810145 5.615723 4.674571 -7.427143 -7.516562 0.056566905 5.7601357 -5.6549354 11.523654 6.5739055 0.15889585 2.8082988 6.853999 -1.6370544 -13.987733 6.24424 11.849954 3.1697433 -1.2374253 -4.5225573 4.899499 4.851866 -1.3205568 -0.33208388 0.8522455 4.0936327 8.842032 -13.594626 -5.190659 6.6594653 -10.014046 -0.8682762 6.5124702 -5.327541 -9.218243 4.328929 -1.2897199 -4.2940774 6.2664037 2.6787841 -2.056298 -8.244747 1.2097684 -1.5423412 -8.488718 -3.104289 1.7830272 -8.953373 15.022732 3.2474601 -1.6549294 -3.0884748 -4.6356826 -1.4865811 11.858704 -2.0907626 5.408244 -7.0573387 5.5428457 -0.8962749 -5.911055 -0.22297917 8.32914 1.5091665 -2.6198695 -3.2903523 8.699522 0.82825714 -8.520379 6.3664637 -0.097621195 1.9241767 14.645497 0.47389498 -0.5576658 -6.404347 -3.359932 -5.9261465 1.2753282 -4.71819 -1.5750358 -0.8090568 6.9026923 -7.316431 2.5605607 1.9835088 -1.3789661 3.6449556 -0.95019156 -2.742949 8.689788 2.327149 -2.113604 8.664321 5.494992 7.8510566 6.923771 5.8338556 -3.0548537 4.7136946 -6.4540415 0.70690185 6.048285 -13.748556 -7.759457 -5.390694 -6.9096227 -0.8876968 6.8512993 -8.993148 2.3908772 -2.4789097 4.201839 12.109964 2.079743 -4.3482714 1.9364651 3.5656362 -2.4118114 3.1662083 1.6469063 1.9482341 0.8706504 -7.720225 -3.785508 4.1020803 -0.56469166 -0.804441 6.5053716 3.4569829 -7.4752536 0.12884231 3.7215483 8.118089 8.315137 -1.2644552 -9.309224 -0.7127514 5.5249796 -2.1207592 4.0095625 -6.95122 -0.20218019 -1.1591145 -6.0415425 6.500776 -6.826297 -1.0464516 -2.0945957 2.2445557 1.9543035 3.6349492 4.456389 -3.4314742 1.9475822 8.8013935 15.407596 -9.311255 3.5478184 6.521993 -4.1272717 -1.1427448 -10.323586 -3.849803 -5.7492642 9.405382 4.49815 0.34418443 2.1056578 -2.100978 0.7714094 -3.383335 6.0413165 2.6619666 6.455381 -8.55132 2.6263769 -7.2694955 -0.07213399 8.658353 0.66709507 1.8063812	LimKi 3 is a member of the class of pyrazoles that is 1-(2,6-dichlorophenyl)-1H-pyrazole which is substituted by a difluoromethyl group at position 3 and by a 2-(isobutyrylamino)-1,3-thiazol-5-yl group at position 5. It is a a potent cell-permeable inhibitor of LIM kinase 1 and 2. It has a role as a LIM kinase inhibitor. It is a member of pyrazoles, a member of 1,3-thiazoles, a dichlorobenzene, an organofluorine compound and a secondary carboxamide.
1826	-2.2689295 2.2394824 -1.286521 -0.6949128 1.4570688 -5.304172 -1.9908468 2.1484525 -1.7810235 0.5137419 1.5722075 -3.89064 1.9600656 4.8967 3.4958887 -0.6667734 2.8957539 1.4547063 -6.199344 3.6954803 -2.8238328 -3.2324584 0.5714659 -4.9001765 0.9464173 -0.32074264 -0.18541865 4.3937664 -2.681199 -2.3399265 -2.3372092 -1.4656484 3.120386 1.985588 0.08697496 3.1060877 0.79644555 3.2370257 -0.64501846 1.9105854 -1.3383381 0.9604801 0.96062815 -2.5787964 -1.3989507 -1.0534234 4.2057953 -0.4900686 0.14455768 3.4904191 2.7812479 0.9060677 2.8279517 3.0116386 -0.9203199 -1.0358509 -2.5916498 -3.5975387 -1.9851043 -0.94806176 -2.4871721 -0.87104404 -0.01990524 0.7424526 -2.0408874 0.7159378 -1.3731202 0.361274 -0.47051084 1.2782105 1.2043707 2.3742461 -0.63648504 -0.2686518 -1.2083831 -1.5247989 -3.6064303 3.1634815 3.676885 5.201963 1.8988231 -1.9079769 0.056281 1.0885936 -0.83168787 -0.23168184 1.1127079 -0.3556727 3.2555268 -1.4750023 -0.974456 -1.265386 -0.64903283 0.8514161 0.64907384 0.77425975 -0.4205361 -0.04463263 -5.2817774 -0.96938366 -1.3675551 -2.8587162 -5.0684056 -2.7505882 3.007654 -0.33074853 0.94501543 -3.2922537 0.52002865 1.1720337 -0.7201109 -3.268118 -2.8823888 -0.9633461 3.8880954 -3.4659967 4.3778715 0.44662678 1.0209644 5.24045 1.8242038 -0.49673045 -4.283278 -0.8204701 4.573656 -3.97015 2.7407334 3.9426837 0.19786003 2.3654952 4.7408543 -0.495524 -5.1759186 0.70596236 5.7141447 2.3705695 -1.175973 -3.6273427 4.0819607 5.1831775 -3.0846825 -0.19918844 -0.40510014 3.8401804 7.008878 -4.9962425 -1.1524956 0.53645074 -4.931135 2.5803065 4.873169 -1.2158557 -9.289937 0.5924064 -1.3112717 0.5418573 4.74012 0.5149278 2.0102675 -4.9717307 -2.1813025 0.8980748 -1.4665569 -3.7403245 3.2324479 -3.9821396 5.853998 2.1453362 -1.2201936 -1.6337322 -1.6578126 0.50092113 4.635744 -1.2234273 2.03147 -1.4594814 2.5583463 0.9654145 -2.100345 -0.60101557 6.323267 -1.8808111 -3.3765817 -1.016762 4.719299 -1.136588 -4.824121 1.8914658 -1.0116718 0.99812615 6.875909 0.10499637 0.27665675 -0.72568583 -4.371333 0.8382903 3.515298 -0.3858641 -1.1552882 -2.520896 -0.13590968 -6.5016127 2.3868973 0.9353513 -1.3823229 0.24292062 0.91944474 -0.65958637 4.1385283 2.9170504 -0.58892334 5.2747107 0.87372506 -1.4202245 5.103591 -0.042528808 -3.0979626 0.86140275 -0.034073684 -2.6390183 0.326468 -2.8740175 -3.7969902 -0.44622478 -5.792286 0.21927118 2.1815777 -1.0985723 0.5172995 -2.3051782 1.1326556 4.0105886 0.9022461 -1.3947327 -1.8935905 -0.10741518 0.51694345 0.53450173 0.22063352 -0.59468985 1.8431739 -2.992947 -2.7511067 -0.05545619 0.82349503 -2.9805777 1.4071355 0.6858452 -1.925884 1.9510893 2.5648448 3.440199 -0.5199676 0.18522608 -3.8176692 -0.35653082 3.1498916 -4.6042867 0.5423057 -4.0271373 0.045217037 -3.3781538 -3.7212067 1.7609067 -5.240616 -0.1875706 0.8069971 -0.005543202 0.46291384 1.0291572 0.7607763 -0.0841387 0.84414643 7.4057355 5.9750276 -1.9734554 2.2347088 2.2142804 -1.0957314 -1.9571116 -3.9031742 -4.257389 -2.8794203 2.9797974 2.6796129 -4.16146 2.6357644 0.21723212 4.609257 -1.0581014 3.2470512 0.23596679 4.5015306 -2.1579552 0.60585403 -1.9969412 1.3939017 -0.66090614 2.7755544 2.6172056	(5-hydroxyindol-3-yl)acetic acid is a member of the class of indole-3-acetic acids that is indole-3-acetic acid substituted by a hydroxy group at C-5. It has a role as a drug metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a (5-hydroxyindol-3-yl)acetate.
444881	-2.306775 3.22513 -0.22060797 -1.4398335 0.90580434 -6.0651217 -3.0006025 1.9205887 -2.9494407 0.95408666 3.6640055 -3.833345 1.3404455 3.1277893 2.0279167 -0.98903674 0.13678202 1.958772 -6.0023046 3.635873 -4.7582006 -2.3213089 -1.3167545 -4.5792947 0.15633792 0.08763364 -0.09972359 3.4489002 -1.8215085 -2.7753363 -1.9616239 -2.66756 2.1103969 1.4141982 0.88700414 2.9258914 1.4586189 2.5590074 0.1365996 2.6674178 -1.6285666 -1.0186493 0.49633014 -1.7842757 -2.6460044 -0.75173986 3.9320467 0.14435756 -1.444689 3.1069498 4.4449205 0.8367705 2.2789536 2.142346 -0.41466615 -2.4143584 -0.9247656 -3.0885093 -3.2871256 -0.38313785 -1.8767 -0.18506104 0.88185036 1.6495425 -2.9323025 2.9830723 -1.4761027 -0.40279037 0.12344831 1.0176648 -0.33727616 3.5360763 -1.326493 -0.69351244 -1.5711299 0.09060462 -3.1526895 2.1745515 1.9784992 6.56945 0.6209347 -1.1788048 1.0072693 1.784812 -1.3787769 -1.4731641 2.9740195 -0.10059795 2.2864804 0.96214277 -0.43499675 -1.3248044 -0.9534961 0.8744564 -0.9993266 1.3004396 -1.2385923 0.25641063 -6.1887507 -1.2223996 -1.5871859 -0.5254506 -4.274927 -3.1902094 2.6445062 -1.0231453 1.7052269 -3.179293 -0.020477943 1.1103891 0.1479423 -5.3569713 -3.302692 -0.41291097 4.2130423 -3.27629 4.1592283 1.5423669 2.2033472 4.407572 1.5439589 -0.4048604 -4.935142 -0.23749089 4.428318 -4.2381573 3.4928076 4.764746 0.98482424 0.93923223 6.2827873 0.08810016 -5.761389 1.7838895 4.8538957 1.7979548 -1.4905845 -4.9905543 3.3959973 3.6591601 -2.6282966 -0.020321816 1.5129833 5.071676 8.0117855 -4.7372975 0.1412294 1.1233029 -4.6498566 2.7436652 4.581868 -0.8805131 -9.666547 0.33354717 0.05682482 -0.14704263 4.4429646 0.2988506 1.7864854 -4.3255577 -1.7428086 1.5203798 -1.5087371 -4.6650476 2.7326899 -4.9153132 6.1374536 1.927705 -2.2811365 -0.495067 -2.2056413 0.66494757 3.5276217 -2.2156074 2.354374 -2.674856 4.4554315 0.7824658 -3.7024126 -4.2386537 7.5816345 -0.97004145 -3.2158165 -0.45224208 4.606299 -0.5037756 -5.455617 2.1307197 -0.08210517 0.89438695 7.0683236 1.8197128 -0.26112717 -2.8832197 -5.144423 0.7882272 2.0148997 0.16717744 -0.42778498 -1.423702 -0.7986962 -6.014748 1.843963 0.71774095 -0.42788446 0.8712385 1.9731944 -0.8360207 4.62501 3.3632567 -0.65606666 4.970558 0.3794849 -0.07578025 4.459349 0.51493096 -3.837915 1.4542701 0.46499085 -2.4263995 0.71138734 -1.9628891 -3.055723 -1.2038987 -6.780045 0.27225006 1.143981 -1.6832054 0.13958025 0.25838777 -0.10925581 5.184399 0.2836931 -1.2855976 -0.09256595 -0.91306394 0.23265983 0.17117476 0.7505709 0.69053245 1.8758779 -2.763236 -2.5427558 -0.845866 0.22698812 -3.5283837 0.024026334 0.8787458 -3.9330597 3.5261173 2.4891062 4.019428 0.8564607 0.79024816 -4.1174016 0.21828312 3.3364587 -6.315699 2.1890635 -2.6854734 -0.44064993 -2.2920873 -2.9585886 1.0156949 -3.461868 -0.04319089 1.756839 0.50626457 2.537513 0.9871217 0.5977302 -0.27452737 0.7316415 6.498135 7.6405325 -2.7560341 2.671928 2.508469 -2.0099971 -2.7282104 -3.5632553 -4.6354637 -4.5122447 3.6947842 3.5677083 -3.1203892 2.139736 0.5970342 4.1956697 -1.1365813 4.236419 1.2070875 4.205137 -3.346451 0.5626155 -1.7522676 0.21432227 0.11717551 2.5487368 2.6720953	L-tryptophanium is the L-enantiomer of tryptophanium. It has a role as an animal metabolite and a plant metabolite. It is a conjugate acid of a L-tryptophan. It is an enantiomer of a D-tryptophanium.
25203302	-1.7769316 -0.19673517 -1.2718283 -2.529928 -1.9485508 -4.2261367 -1.1108042 4.125663 0.08564785 1.2116727 1.0779414 -3.676037 -1.0121092 3.9495094 2.374241 -0.17054546 2.3214166 -1.0065322 -6.193158 0.88033164 -4.7781034 -2.7199938 -0.49034476 -4.210279 0.103796646 0.16568193 -1.8603314 4.4636526 0.10240638 -1.8869295 -1.4866178 -2.5505912 3.4143367 2.0056367 0.90476286 2.013063 -0.88095164 1.5314025 0.87446886 0.46950495 -1.3529985 -1.8683281 -2.5687385 -4.4256907 1.4522191 0.3890283 4.0788465 -1.8021742 -0.7891644 2.2616122 4.283774 -1.9943477 3.0317318 5.8219156 0.87061673 -0.22165258 -3.279367 -3.1572006 -2.0769691 -0.368715 -0.69371736 0.3947424 -1.2608848 -2.7874024 0.0006038435 1.4273438 1.9774342 -1.0493264 -1.0268363 3.3035333 2.6354897 0.101268694 -1.4536359 -0.7215527 -3.353574 -2.320462 -1.7110546 0.7315712 6.850932 1.8638372 0.4443948 -3.8749814 -1.4393039 -0.8854588 0.65927255 -2.0783541 -0.27926546 1.2240131 3.064744 -0.08057432 0.06880584 -2.0350711 -1.1651565 -1.7001889 -0.7538847 2.3837984 1.1701926 -1.6824709 -1.5284129 0.4561265 1.3095349 -2.9655252 -4.2411366 -2.6354115 0.73404956 -0.3237432 0.28627425 -1.3971555 1.2374535 1.1081935 -2.1405241 -0.9171886 -1.5231735 -0.18700816 4.7890277 -0.63445544 1.506176 -1.164572 4.3466706 3.3036504 3.169283 -2.9545112 -3.8618772 -1.9458202 3.2127616 -3.2712796 3.2049456 2.887427 -1.2577504 2.1816497 2.113217 -1.6758426 -6.919985 1.3850799 5.262544 4.635663 1.1758505 -4.192928 4.2178655 3.510068 -2.5298233 -1.4160697 -1.668857 2.7995489 4.890352 -2.7209778 -0.85131085 3.0968914 -3.0144787 0.05881864 2.260471 -2.1730673 -8.817041 -0.99409044 0.59839994 -0.37050027 4.452698 -0.9088477 -1.959383 -0.48156542 -0.34443507 -0.7006265 -1.7991568 -1.1964428 2.971882 -4.144383 3.2902715 1.3763853 -2.136126 -0.9706496 0.7946224 0.5141036 4.968802 -3.7752054 3.0799105 -2.2916243 1.6302065 1.1859698 -0.18611085 0.9537161 3.158303 -0.030481175 -2.1965506 -2.2008154 1.3028215 -2.2198193 -4.2087784 2.981233 0.044916756 0.92728686 3.9816923 -0.51950634 0.18824808 1.6971685 -6.42799 -0.8942861 2.153955 -2.0195045 -1.2110397 -1.524759 -0.60449994 -4.7725043 3.3201911 2.236624 -0.16877633 -0.7718027 -0.2142641 -1.5993593 1.7851268 2.5027192 -4.781572 4.731591 0.27294713 1.191098 4.7903094 -1.423996 -1.1017914 0.8460361 0.85594577 -0.010886624 3.1359992 -4.2514114 -3.2617404 0.9671932 -3.1937883 -0.42195642 4.435618 -3.9820297 2.028281 -4.587551 2.3820317 3.6621287 1.6396048 0.6569701 -0.43952847 -1.419477 -1.0211451 -0.5167925 1.6630511 0.9009784 2.7654061 -5.1127853 -2.4682674 1.5533429 1.1542922 -1.5532023 3.5903223 2.4719915 -1.8974849 1.3566035 1.9666294 3.3436189 4.364792 1.0790079 -2.9174368 0.55453527 1.8917658 -4.7999 3.248938 -3.7633367 0.3598401 -1.2935523 -0.5686846 0.16390505 -5.632951 0.6729144 -1.8670254 1.4890251 1.3396126 0.9793591 2.8532505 -2.030656 2.763845 9.845557 7.0726247 -2.6459017 3.3423 2.4910524 -2.2564356 -1.4384379 -5.2948647 -4.695569 -5.8578634 0.33908612 2.6810725 -4.236899 1.261114 -2.1493402 1.7638736 -0.23311484 2.5480018 1.3692045 4.5258694 -4.4558063 2.407278 -3.1993008 1.7648792 1.4840518 3.532165 1.6230065	3,5-dibromo-4-oxidobenzoate(2-) is dianon of 3,5-dibromo-4-hydroxybenzoic acid arising from deprotonation of both the carboxy and phenolic functions. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a 3,5-dibromo-4-hydroxybenzoic acid.
14490	-0.14980212 1.6904002 0.56568176 -2.3734467 -0.1932333 -2.0667698 -0.29443347 1.806044 -1.3367531 1.5438606 0.86208427 -3.0514755 -0.5359976 -0.5228932 -0.469593 -1.8871433 0.54493535 0.5992371 -3.3172355 1.0152558 -1.8188703 -2.055646 -0.8905045 -4.2178745 -0.72952384 2.004815 0.6351549 2.5857177 -1.8374149 -2.6624632 -0.37024888 -1.5851775 0.42959273 2.6994066 2.1541235 2.171744 -1.4966252 4.6589956 -0.39562005 2.7664902 -1.733744 -1.4788415 0.29970434 -0.50744545 -3.6815763 0.74576384 -0.377522 1.5131874 -0.2545925 2.79982 1.4934882 0.9881469 1.6906029 2.222509 1.0666441 -1.329787 0.5439458 -0.23823902 0.33611828 -1.4877684 -0.3766945 -3.1233363 1.2169307 3.3961458 0.24453667 -0.055231154 0.43570462 -0.22814831 0.91368085 -0.66511106 0.78577137 0.72127473 -1.5623348 1.2462819 -0.9448017 -1.1846712 -0.7769151 2.1821034 0.33010447 0.34243357 -1.7260994 -1.8868227 -0.4709768 1.6812241 1.0521975 -0.22340788 0.24269366 1.6613914 3.3039217 -1.4862223 -0.015772015 1.7266495 1.6032714 0.39348978 0.2884277 -0.31478852 0.39132005 -0.2930215 0.47153568 1.3402767 1.3161209 0.8841408 -2.4778402 -0.9904157 -2.3121471 1.4098873 -0.17920443 1.0217408 1.106208 2.3273215 -1.5873756 1.1871372 -2.4209476 -1.1896247 0.43152747 -0.98791206 0.104448855 1.6367428 0.677508 3.4250927 2.7751553 1.4271703 -2.8306737 -0.38437992 0.5340179 -3.301116 2.5673451 2.9584248 -0.6289395 1.4760817 3.000601 -1.5300505 -1.9655522 1.2541628 2.7363608 0.023162022 1.1153165 0.7561649 6.209835 0.6195222 -2.600854 0.6934307 0.35535547 2.2963455 4.049447 -5.0405073 -2.6226778 3.568435 -2.7009041 1.5076379 1.6630168 -0.5721602 -2.9987173 0.97179705 -1.207828 1.5243286 3.3776515 3.4662285 5.3259325 -0.45883292 -4.6180215 0.3999083 -1.8831617 -2.266323 1.8111053 -0.6590907 3.7715838 2.6985319 -1.9333551 2.232554 1.5175475 2.2713187 0.8326498 0.22461024 -0.95943403 -0.24024253 4.839842 2.6297326 -3.4671495 -3.584265 0.5822828 -0.9362809 -2.6501257 1.0788683 2.4527957 1.4113544 -0.7900334 0.2890807 1.0883665 2.2186918 2.328916 3.8881006 -0.31271672 0.24128366 -0.77065295 1.2412343 1.4705893 2.2373812 1.5871837 0.010602675 -2.8133767 -0.3504562 1.5001533 2.9529698 0.017869134 -2.23274 0.47435728 0.23705205 0.49590144 1.0358907 -0.3635217 0.615654 0.87939113 -3.150919 1.4217283 -0.9309933 -3.188292 -0.8295226 3.31418 -1.18816 -1.1814986 2.1040335 -2.3438222 2.9130645 -5.151324 0.17550427 -1.4172789 1.9679692 -1.7726623 1.406612 0.1512051 0.39157107 -2.1403518 -1.1609983 -0.28899387 0.34953004 3.456809 0.4535172 -1.9460896 0.12010759 -0.13566183 -0.96662563 -0.02080658 -0.3752742 1.6581004 -0.26604435 0.7696701 -0.6059148 -1.7580366 1.3302183 3.1797144 -0.16686402 -0.9833579 0.79997766 0.69380033 -1.3148222 2.6871393 -2.621711 -2.291915 -1.7404543 0.2194952 -3.0840142 -0.27969912 -0.7818017 1.0620128 0.19058666 1.6331102 -1.9176596 2.325045 -1.603132 -1.8662729 -0.053529225 1.7212355 1.4922819 1.5323843 3.6545916 -1.4072956 -1.7282484 0.59206635 -1.2417481 -2.4008403 0.11342491 0.28625995 -1.5565146 2.9555552 -0.5058079 0.16733646 -0.119489275 2.9290786 1.6345637 3.1885042 -0.22560456 2.5277328 -0.4826567 0.64447194 -3.275085 1.3535991 -0.29095015 2.9232085 2.422941	6-hydroxyhexanoic acid is an omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position. It has a role as a bacterial xenobiotic metabolite. It is a 6-hydroxy monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-hydroxyhexanoate.
118797962	2.0304577 4.3633146 1.0509716 -8.992368 -0.12226646 -11.295058 -2.3848825 6.609519 -2.3611372 5.7806654 4.932539 -10.853033 -1.0861195 0.44409636 -0.3982946 -3.371743 0.26462448 3.0999897 -19.120443 2.151103 -8.068583 -10.267385 -3.821416 -17.20754 -6.667945 8.637265 1.6354998 15.679241 -5.720982 -7.0051193 2.0888433 -5.344836 0.2639271 9.421352 15.1101885 7.041094 -7.706107 17.997234 -3.633122 7.046964 -5.489985 -8.164219 -0.35361487 -2.7458315 -11.55248 -1.6389935 -2.961867 4.2722535 -0.026569664 13.372317 10.594518 0.63675064 9.585202 5.6978717 9.930348 -7.3910646 0.14223628 1.912142 0.39266843 -4.288295 -1.0678599 -13.722293 1.0926443 18.03941 2.7373245 1.046373 1.050873 0.9056252 4.620641 -5.6878777 0.51649445 1.3714198 -10.972607 8.568083 -2.6503508 -1.9670417 -7.739728 10.443229 2.264959 3.657708 -13.524628 -3.4964294 -0.8341787 9.478021 5.1305294 -4.0405946 5.2486506 2.137653 16.009893 -7.285311 1.1607996 6.6241946 7.422418 0.07007647 -0.7585243 -2.2581549 3.4203453 -0.7677013 5.51838 5.817392 9.690851 3.397621 -9.508291 -2.268871 -5.770512 8.226446 -1.1865269 1.1773933 3.3996706 12.008915 -7.2899237 7.048455 -7.97742 -2.1735373 5.7503495 -6.003757 -1.9376996 7.239961 10.115201 13.893862 14.269916 5.439855 -8.746459 -1.1002318 4.4352837 -23.172356 13.903447 14.241994 -5.0750475 7.931559 12.62821 -6.987643 -11.367722 10.042517 14.202622 -2.0445864 6.3630495 4.217388 20.405493 4.430231 -10.974074 1.3882542 -0.3635348 7.317435 17.3846 -20.670645 -9.522256 16.80707 -14.121031 2.0127342 4.529852 0.6423958 -11.798333 5.640877 -4.3359647 5.174938 12.746971 14.816631 21.43019 -3.4206865 -17.762548 3.0898979 -8.477642 -9.6069975 6.4204397 0.58366394 14.572071 15.828497 -9.022107 6.557052 6.1035647 14.023068 -0.115168855 1.4432601 -4.5550385 -2.6584804 19.280552 10.583397 -15.351731 -15.028736 -0.27494317 1.5526611 -9.746037 1.7020724 9.033054 4.6449165 -3.8236265 -2.3001819 6.683312 10.058843 5.679311 16.792246 -1.4599285 -1.5285577 0.14885825 4.159874 2.881647 7.7654552 7.9485526 4.1491084 -7.357411 0.52583694 6.1291876 8.8056755 3.2820594 -9.358221 1.6889162 -1.4529917 0.68005913 2.3524756 -3.1720507 -1.9311098 1.5149152 -12.420968 -0.14501274 1.3787677 -6.6650367 -2.2315803 10.376135 -5.366912 -4.413432 6.5655003 -6.9226103 7.825685 -21.719675 1.0170994 -9.793826 2.1230252 -6.0667496 10.793962 0.85328394 3.3359592 -6.14064 -4.045657 0.33550406 0.8000271 15.037473 -0.36822814 -9.1523905 -2.4986029 -4.0351825 -2.5837886 2.6542308 -2.7271888 5.1643963 5.0665536 2.185746 -4.498704 -6.5751953 5.411587 8.5667 -0.5490497 -3.4943817 4.958669 3.087865 -0.7861763 7.037183 -12.659236 -8.312839 -1.8102291 -3.0392764 -8.271737 -1.4446517 -4.585653 5.496994 0.22208613 4.2510242 -6.349765 10.735807 -3.5494776 -7.039856 -5.2169886 1.667182 2.7384171 4.952246 14.544619 -4.939555 -6.519205 8.141283 -3.9464557 -8.3376045 -1.2303027 -2.0778203 -2.766627 9.843646 0.07549452 -1.9922485 -1.6683013 11.254211 7.9363947 10.090061 -0.3576411 11.921268 -1.6406424 2.1710253 -14.70419 6.1824827 -1.420964 6.742771 7.4406524	(2E,24R)-24-[(alpha-L-ascarosyl)oxy]-2-methylpentacos-2-enoic acid is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (2E,24R)-2-methylpentacos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an alpha,beta-unsaturated monocarboxylic acid.
72193679	-2.6462476 8.369453 1.0486104 -2.891437 1.0472426 -21.427004 -5.9837294 3.340371 8.093815 3.7887056 6.0617795 -11.632944 -6.549269 17.181684 10.108899 -1.1162319 8.615579 -5.037278 -28.101795 12.530194 -8.467742 -15.442791 -7.308125 -9.677064 -5.2941084 1.5106183 -1.148797 11.263785 -1.5840647 -6.044591 1.3108418 -1.283365 7.599231 9.5349865 12.761147 3.446585 -1.8188772 8.425628 1.9807764 -2.1423438 -11.196746 4.173843 -1.3464334 -4.8904395 0.5397897 -2.0582433 9.096604 -0.27853337 -0.15565363 21.204592 11.630186 -2.6001124 8.588419 3.5813208 8.408273 2.5958936 -8.48298 1.8438603 -5.7798777 -0.8071671 -0.08992514 -8.16052 -2.6629264 4.7262115 -3.8294346 -1.3473059 3.0504017 4.8320007 -2.1723738 -2.5249557 3.6315346 2.3812678 -6.024324 5.3294053 -1.091767 -7.976419 -18.226465 19.017475 6.522449 8.052678 -4.4386244 -10.3174305 -1.5126901 1.3972651 3.264917 -2.8002224 6.3254023 -0.8531495 14.327958 -7.9866104 -1.6987044 -9.436442 -1.3030788 0.6509523 0.38670972 -3.2169993 6.934585 1.6555414 -5.2496905 -2.517017 4.331846 -7.2212834 -15.740579 -2.482931 13.835006 5.0856066 -0.6208546 -4.0270004 3.4685638 2.4068298 -9.416775 1.7714201 1.5680596 -1.979602 19.378525 -10.855759 -2.19645 1.768461 11.44028 11.239144 10.399493 1.8583695 -13.249374 -6.9411726 11.780856 -20.271873 13.858655 12.109932 -13.840722 6.2518067 1.2926117 4.2415624 -14.58785 8.938154 24.76101 9.55055 2.669139 -6.751221 11.212558 16.647621 -7.1093955 -1.9439108 1.4298563 7.7155094 24.967878 -9.439553 -6.180942 11.139695 -14.151509 1.7027618 16.372995 -1.3217874 -18.714924 4.0151362 -5.2955546 7.2074337 17.343971 7.0758233 12.206658 -11.7947 -13.959185 0.7401713 -7.0367174 -3.888394 13.201107 -4.4850726 29.753422 9.234464 -8.491318 -5.2264247 5.8422074 9.361838 11.721329 -5.037376 0.5508121 -0.12398344 12.531242 6.949983 -6.6004353 3.8896928 -2.9323907 -0.6357609 -16.923342 -2.8694549 4.901873 -3.5607016 -2.2589965 -3.6453853 0.22553723 -0.3960307 11.221352 1.6024382 2.013809 4.837555 -6.876877 4.0951147 4.4812655 0.035469502 -1.0096726 -1.2866044 1.6826847 -9.34386 5.228186 11.536186 3.0848074 -0.59673214 -3.483926 -2.2923388 4.1713724 7.6989303 -0.19556385 4.1133223 -5.449894 -1.7307074 0.38409525 8.596904 -1.7308716 4.685621 1.0815614 -9.462884 0.77284735 -11.471607 -6.862787 2.2322154 -7.599699 -7.6376057 1.2944956 -1.9173676 5.7708383 -4.2945304 4.4836435 10.702561 5.9511204 -0.642374 -6.789929 -0.29991162 6.202446 2.07856 -8.582657 -6.5261173 -2.3423345 -9.256812 -7.0630403 0.020654188 8.001094 -1.0000657 5.2157836 -5.0964413 -5.0958405 -0.3155922 3.2805705 8.609766 -0.4830065 4.645781 0.45507276 6.801911 3.813649 -15.799182 -3.8984988 -4.715133 -6.2114153 -7.5275364 -3.4719508 5.009071 -7.443214 -4.062243 3.0300152 2.4903238 6.3224096 5.622455 4.698453 -2.1035607 -0.46087068 10.807428 20.918642 8.071971 4.3405323 0.099507205 5.7283673 3.3512871 -6.452514 -11.188963 -3.5219865 7.1543064 10.839489 -10.604557 -1.7612975 -4.848975 15.392731 4.423119 1.9003503 -3.5857162 20.051052 -2.8702052 5.9677467 -13.584322 0.9766212 -6.121163 6.4827323 6.680865	7-O-[beta-D-arabinopyranosyl-(1->6)-beta-D-glucosyl]apigenin is a glycosyloxyflavone that is apigenin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl moiety attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a disaccharide derivative, a glycosyloxyflavone and a dihydroxyflavone. It derives from an apigenin.
56927709	-1.5466068 9.159519 5.001533 -1.9962252 -1.8581507 -19.047947 -2.0487068 -2.1229348 9.857484 5.253516 2.1811416 -4.422338 -10.768233 8.165805 4.3153753 -1.4891728 5.367552 -6.7114162 -26.224207 11.921408 -8.440021 -18.007246 -15.351769 -3.5181513 -11.252995 7.374734 2.1378827 7.942606 3.1039345 -6.432235 4.479973 -5.63184 2.6488163 10.011634 21.705812 -2.1714673 -4.811826 10.373637 0.7347977 -1.860521 -13.374253 0.7249804 -0.5390067 0.6969784 -2.754284 -2.0441012 0.5656183 6.5960646 -2.8338094 22.070599 9.320804 -5.723338 12.034856 -1.1552761 14.566178 2.552301 -5.138872 11.247774 -5.317966 -0.777305 5.676009 -9.1167345 1.5657903 12.059102 -6.447177 -1.0692526 3.9788723 5.330044 -0.37107307 -8.667525 -2.5061576 5.980159 -8.927325 3.072363 2.9658854 -4.9490733 -14.393249 12.212818 -0.9354768 4.699837 -9.765478 -5.6743784 -2.2910633 4.3707623 3.6462352 -5.3144484 12.877668 0.497698 9.572932 -0.79316586 1.6506888 -1.4893599 -2.4137917 1.2355508 -3.4354694 -1.1758327 6.798192 4.163084 0.11938057 -6.92022 11.503164 -2.3486009 -14.868268 -1.3575634 12.984298 4.290669 0.08254425 3.0472918 0.33656535 2.8211899 -6.003586 4.2257414 6.992265 -1.3529947 19.826092 -11.484442 -4.8760223 3.9748952 13.712306 7.5676017 9.163738 4.41631 -14.909525 -3.6975713 7.007069 -22.056072 17.147306 9.3194275 -13.215902 7.8697877 0.24117503 7.085659 -14.054599 16.240707 24.36437 3.1714327 7.6338205 -3.7407806 16.637722 12.59868 -7.340786 -0.8037777 5.5865664 6.088332 19.273354 -7.0648665 -7.233833 16.460537 -14.1374445 2.0167377 8.148927 6.8400507 -13.747779 2.9599035 2.205675 4.8884788 22.085398 10.536961 16.513008 -5.3973184 -17.875633 0.94033974 -8.195225 -3.326233 3.967534 -3.5819495 29.213297 7.5463095 -13.172423 -0.0239615 6.643407 10.593896 7.4057717 -3.677185 -5.119011 1.5407358 12.858162 13.796836 -2.8319411 -2.8042047 -12.067965 1.628308 -11.397205 0.9108985 1.478074 -4.152388 4.091127 -7.41292 7.0417914 -0.1329487 7.1083474 8.891668 0.45432365 7.201167 0.23808971 7.8563557 4.338996 0.7802579 5.094915 3.9431577 2.8818178 0.05301652 7.480306 15.27088 6.3980913 -2.05444 -0.57677144 0.5470389 1.176863 10.092149 3.4152389 -2.8041103 -8.972681 -6.54331 -5.9724836 7.890164 -1.2951089 2.8910663 6.453495 -7.0076714 -0.33769637 -5.969676 0.7538969 11.923561 -6.4930367 -11.413791 -10.860543 1.6217161 2.7691708 7.2375193 1.2906078 1.4814649 4.63155 6.083598 0.21433643 -2.5357866 11.021886 2.0911376 -12.619598 -5.304577 -2.8850322 -4.368859 -5.153869 -1.6263907 10.048801 -0.5356082 -2.1102831 -5.5514627 -6.2278657 -4.3720746 5.1028256 3.830881 -6.0414453 9.411427 9.826847 8.844626 0.93203145 -17.76433 -5.397863 7.0727777 -9.212465 -2.8751092 4.544839 -1.4030585 2.1869 -4.6968822 7.246395 1.8779876 12.074793 0.38519576 0.4213633 -0.39795148 -1.9223497 0.6308629 20.00681 12.469376 1.9226463 -5.9729276 2.7158446 5.438898 -0.13103563 -5.1037064 -0.64648306 2.876148 12.164182 -11.443784 -12.757336 -3.6230624 13.168819 5.2970176 5.261975 -8.020065 21.87762 -4.6134443 0.79042953 -19.750807 -0.78206915 -6.127068 9.886411 4.143601	Hygromycin B(3+) is an ammonium ion that is the trication of hygromycin B arising from protonation of the three amino groups; major species at pH 7.3. It is a conjugate acid of a hygromycin B.
134160296	-2.934233 20.649263 13.071455 1.8139249 5.5609365 -53.058052 3.770043 -0.52075535 33.162235 10.117607 -2.0804625 -13.994099 -24.597294 21.474398 15.211231 -8.723705 13.205244 -20.643394 -66.26015 31.052534 -15.311069 -36.90069 -30.827435 -14.957874 -27.539963 8.561253 3.5087066 17.181202 3.2426915 -16.093616 4.4793386 -2.859668 7.9855266 23.770708 47.341904 -2.3909776 -14.250256 28.589031 5.380084 -1.5382485 -30.962078 9.35251 -4.8169804 6.0378113 -7.5325975 -0.2556268 -1.576784 15.442979 -1.4384573 53.7159 18.170998 -9.341191 25.36574 2.8668175 40.833115 0.75818515 -9.720339 22.519764 -10.892834 -4.1181784 7.927643 -20.747858 -1.011577 18.024197 -13.529637 -3.313443 8.322306 10.90611 -2.463491 -21.678219 1.5077904 11.710071 -22.054306 14.975331 2.878991 -15.409824 -43.208225 30.851894 -6.448759 6.13068 -22.330772 -16.444775 -11.569482 6.5468755 12.238786 -3.6733694 23.840925 8.321073 18.45822 -11.577748 -3.0291662 -0.5508003 -0.010072976 5.572428 -3.9209874 -16.816216 21.523205 6.5426893 2.1845694 -8.809314 23.32463 -0.15710239 -34.210926 0.5026455 24.105211 13.814005 2.3212745 3.1991537 4.7806473 12.461873 -16.37673 17.333593 11.665778 -6.7988625 38.224377 -24.040735 -13.965832 9.708497 30.52866 19.531199 27.205606 9.964547 -32.286995 -10.195476 15.997326 -55.803444 42.10887 19.073637 -32.02494 20.363605 -0.45971435 7.557847 -28.095383 42.39255 56.831345 14.280563 16.38816 -6.060869 34.75685 36.06025 -22.253616 0.5388484 10.928157 11.093865 59.551647 -16.470139 -20.423801 42.679394 -33.7472 7.4047217 25.582615 11.3285055 -23.426374 7.899416 -3.4458618 19.480398 44.61334 27.494556 50.96593 -11.041207 -48.050655 3.4786174 -21.77706 -1.9404198 16.706482 -6.467489 75.83084 20.43185 -24.951134 0.24772482 20.614378 27.56362 20.360403 -9.125591 -8.2318325 3.5498486 33.61196 29.07252 -6.7371163 -3.6359925 -28.608526 7.9240956 -25.6599 -1.3858838 5.76366 -8.978781 9.056989 -24.800568 8.38959 -4.1952486 16.80729 13.925391 4.2872753 17.983587 2.457326 20.697706 1.2117347 1.1382477 6.4318695 5.583683 1.9567922 -4.074422 14.54 35.448296 15.6367 -4.474564 -9.698723 0.04568474 -3.4461534 21.676048 4.6938143 -8.488532 -22.610878 -12.43803 -15.104082 23.560616 -4.9002233 0.99137723 13.138201 -19.074108 -8.007917 -5.5689487 0.77503914 24.179314 -12.255996 -26.364368 -27.133177 4.338847 14.532431 10.855764 2.062806 7.353395 10.201252 3.768907 -6.7998796 3.8848186 33.714268 -1.5797865 -36.391975 -16.388685 -9.062719 -7.0686126 -0.6749468 -5.0354576 23.451311 6.675474 5.7282553 -21.880623 -5.7177973 -4.9784775 7.5461006 8.804243 -16.506338 13.48453 19.055292 24.963076 -0.32460096 -42.37679 -20.864836 9.167172 -19.81283 -16.067291 6.348854 -3.8634274 6.743649 -13.452536 20.343945 11.877746 24.56878 -2.6519775 2.4920855 2.7755709 4.2342486 0.69033587 42.629444 38.64733 -1.1166058 -19.167656 18.780348 15.236494 5.215456 -12.100945 2.0381937 0.49333885 25.976599 -22.400875 -15.792189 -13.358286 32.67034 9.087061 11.04407 -12.405442 45.95445 -2.5946865 14.853698 -34.791733 -6.811785 -10.1754 19.75784 9.915255	Alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
126456515	3.4191728 6.129594 2.3756182 -11.403663 2.0406842 -7.3884473 -4.439077 8.628695 -9.231273 5.6982913 8.599077 -13.385607 3.0283809 -4.538713 -2.6702557 -7.234713 -0.42535 8.865829 -13.421747 -0.7209331 -7.2641015 -4.730713 1.3516755 -19.835882 -3.544704 11.010853 1.0850935 14.038512 -9.528025 -9.28879 0.8015057 -7.631558 -1.506803 9.677699 11.306912 9.510307 -7.152406 20.392035 -2.666125 12.042815 -3.5151832 -13.552132 -0.9501226 -4.3650446 -16.747889 0.54216933 -4.025933 5.354086 -1.7488346 9.927642 10.553205 6.1121564 8.895173 9.29985 6.7279253 -11.051457 2.1714835 -2.600479 0.97707397 -4.9806066 -2.7522643 -16.902401 1.6703923 19.781656 8.398742 1.9051574 -0.5136617 -2.2372365 6.7779346 -4.1334724 0.8236637 -1.7215016 -7.919148 8.93377 -3.6679103 0.75903016 -2.0959983 9.643788 3.1189508 2.4829643 -10.3830805 -2.582805 0.81035715 11.469598 3.5587826 -0.9482492 4.3058395 4.7728505 18.105015 -9.862812 4.226948 9.884839 9.697285 -1.7092391 0.72652084 -1.9469589 2.2081256 -0.9398914 7.9520326 10.099975 7.7422466 6.776179 -8.445995 -2.0027792 -14.010879 8.85273 1.7114925 1.5223069 5.186964 14.561692 -7.310909 7.932999 -13.71024 -3.206472 0.21278735 -0.5301902 -2.8500185 7.0588183 9.4070215 14.656306 17.77268 5.449722 -7.7069464 -1.1096438 6.096763 -22.949718 11.660626 17.767323 0.4692874 10.02125 18.229631 -10.783616 -6.7947197 6.3894405 10.935743 -4.7197604 6.2319713 5.008439 21.543888 0.23789789 -10.500387 1.7603543 0.8575882 7.9226646 15.956207 -23.95297 -7.873328 15.54483 -12.821161 2.386754 3.2147717 -0.91002345 -12.115211 4.807536 -7.091973 4.861369 8.9641695 15.835906 23.04984 -1.6013808 -17.106186 4.2484417 -7.9202323 -11.6304035 11.006358 0.67196816 9.132011 14.7827215 -8.112282 11.21844 6.3590393 13.282152 -2.606825 3.1566179 -3.8942683 -1.1692824 21.096977 7.993533 -18.934149 -19.674074 3.2060742 1.7120175 -7.668635 2.9362779 11.761881 7.7532897 -4.888059 1.098529 8.436214 13.9830065 3.8762178 20.706451 -3.7370956 -1.8094759 -0.88349605 2.5041687 3.7709816 10.684196 8.301304 2.6917064 -10.612756 -0.4995824 5.3050127 5.6877813 2.6584225 -11.587138 2.1231632 0.044116348 1.5352039 1.9363897 -7.2535434 0.042374633 8.10156 -15.218819 2.1696627 -2.8936076 -10.331352 -4.624009 14.351496 -5.6165776 -5.8812623 10.955331 -9.488515 8.35546 -28.578285 4.6531343 -8.549657 1.5184734 -10.601508 10.942401 1.9073136 3.036253 -8.726073 -8.671494 2.5629723 1.6966345 18.490124 -0.3641938 -7.5975637 0.36397713 -2.3728309 -3.9052777 4.413478 -3.1769364 4.0442305 4.16954 3.5573041 -3.6155126 -7.56565 12.05169 10.744982 -1.9611188 -3.0518079 3.12544 2.8469572 -4.6810813 11.602363 -10.441056 -10.552945 -6.996649 3.3180037 -9.498053 -1.5971249 -6.14805 8.681489 1.0986812 1.9879248 -9.751226 12.056136 -5.4184904 -8.421097 -6.3230467 3.3136175 4.97351 1.0881597 17.329815 -6.3787074 -5.6416636 10.409053 -7.4216666 -9.822804 0.39117202 -3.9161284 -3.6073327 12.750362 7.415052 2.3832085 -4.040485 10.199696 8.541778 13.142908 3.9453137 9.297754 -1.2055652 5.200943 -11.818607 9.0698595 -0.33141607 6.126914 8.413176	9-[(9Z)-hexadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 9-hydroxyoctadecanoic acid and a palmitoleic acid. It is a conjugate acid of a 9-[(9Z)-hexadecenoyloxy]octadecanoate.
76965883	-0.5338873 10.8273535 -9.725901 -2.7635846 3.1147985 -14.169755 -17.09601 6.7036343 -1.5888032 4.173095 8.95386 -14.589653 -4.9668603 18.349537 2.6095011 -3.2888048 8.416833 0.22255895 -19.11055 11.665169 -13.372165 -4.9663157 -3.129293 -11.898824 -0.835114 -3.0715644 0.33737117 10.206578 -3.7361991 -5.11914 -0.6634995 1.8792579 5.51349 12.1757 1.089064 6.3075147 7.682128 6.380604 -2.4444354 -4.5072656 -5.1816487 4.334732 6.553403 -5.4571424 -6.478917 -3.0254629 11.439965 -8.335068 -0.03910546 5.7852907 9.090078 2.5450788 5.9377394 6.075564 -7.3137774 2.233545 -5.933224 -8.38157 -8.267955 -4.7893734 3.9603012 0.012881979 -0.8787507 2.3813896 -6.8278694 1.998957 0.9735298 4.4809303 -1.0514545 7.1202445 2.2467437 1.6431069 -1.4743714 -2.29839 -4.752157 -5.9677315 -3.937506 14.424441 19.946205 12.699847 4.560053 -10.317909 0.90629196 4.488676 0.10249503 -6.630886 -0.09372527 1.5969176 17.120968 -8.189705 -6.5218816 -12.741191 -2.7349465 0.44822478 -1.5162104 5.089508 3.3105297 -4.8573756 -11.946511 5.702548 -4.3437233 -9.16139 -11.671038 -1.0899214 7.7893667 3.4294834 -0.16313943 -3.1931617 -1.1029127 5.7725654 -9.172926 -1.188686 -1.1618794 -5.8278112 12.886218 -10.71777 4.614116 6.001617 3.039612 14.168627 7.391021 -5.704849 -13.709507 -4.737848 10.511469 -6.568568 16.342653 8.091372 -1.4497331 5.4267664 11.581891 -0.0043162555 -18.172602 7.2547917 18.667425 6.030901 3.1702137 -6.9231105 5.154466 11.783154 -4.456932 -1.630945 1.0038252 7.0667963 16.931562 -9.856859 -9.944558 10.08367 -10.346023 2.7642474 13.11167 -9.484022 -12.914554 2.140852 -5.0576906 -1.6752863 12.600561 3.1186292 2.3151364 -10.405781 -2.3079531 -5.310011 -12.772093 -1.773864 5.0558863 -11.942531 20.397095 2.5231938 -6.1545186 -5.221207 0.30554813 -5.347279 18.051643 -4.341235 8.153117 -4.026386 8.21629 2.7862117 -5.2930784 4.718185 12.552113 2.6145508 -6.973819 -4.235448 11.060642 -0.38201475 -9.537408 4.408282 1.53611 2.1325893 17.769701 -2.2500436 0.22019473 -3.243457 -8.646891 -4.6049576 3.2202907 -3.7490835 -3.010713 0.83796716 4.500553 -13.188945 2.1871026 4.4639173 0.2467049 7.8788605 0.8941174 -5.587546 12.04282 9.00057 -3.4128 13.297079 3.4858086 9.118139 13.414361 4.305464 -2.3254285 1.6869793 -9.960474 -6.2434983 4.572716 -16.99348 -14.8565645 -4.9511576 -11.4960785 -4.8935757 7.437809 -4.7177176 6.2498555 -4.5539393 2.4838393 18.44231 3.7642815 -3.975883 -3.2722688 3.9273555 -1.3661056 6.008014 2.4797935 -1.7279202 1.6151725 -12.773845 -11.121456 7.137284 -3.6596413 -5.1310263 11.012658 4.0435634 -10.75353 0.22668694 7.241748 11.896495 11.598748 -0.18114333 -12.748268 0.85335946 7.00557 -11.636878 5.139266 -12.210715 -4.117226 -4.3711987 -7.4650364 9.294632 -14.281296 -5.0608454 -2.100595 0.68417245 -0.10361278 7.6441655 6.9251766 -1.1225247 1.9072629 14.115557 21.657211 -8.663892 3.887875 2.7900274 -2.2183042 -4.1041965 -13.719134 -8.657141 -6.0000844 11.090096 6.3194227 -9.17413 3.90867 -3.4136682 6.2665634 -0.85945964 5.100141 -3.7501676 17.627785 -7.132814 1.9475617 -13.535342 3.4516542 3.973811 3.1035607 8.606434	(R)-tosufloxacin tosylate is an organosulfonate salt obtained by combining equimolar amounts of (R)-tosufloxacin and 4-toluenesulfonic acid. It is an organosulfonate salt and a (R)-tosufloxacin(1+). It is an enantiomer of a (S)-tosufloxacin tosylate.
21117695	3.7772152 5.8318667 -2.8641915 -1.5672786 -5.746476 -10.114194 -4.683529 -0.63984376 4.0979066 9.802688 10.457685 -7.323595 -3.1906126 11.249689 4.4449787 0.025097668 10.3294325 -2.9133625 -13.606863 8.117812 -8.172984 -12.265162 -9.823754 -0.3458259 -7.7441635 0.80938756 -0.8642352 14.902756 -2.687311 -6.1349015 -2.0054429 -0.50649595 -1.1889136 7.260846 9.329264 2.2719455 -3.4643416 7.596878 -5.54816 0.3796538 -7.2801185 4.3073626 11.821438 -1.4395689 -1.3974922 -1.6992775 4.266482 -3.9823973 -6.130268 6.3887477 6.7305055 -4.7207236 6.213338 1.2710835 3.0523496 8.947444 -3.0882988 7.0708256 -3.6478937 -0.8012035 7.3277864 -5.1739717 -5.0473113 9.029033 -5.7026854 -1.8961467 4.189094 5.146022 2.5249407 -3.0056858 -2.6676533 0.74572766 -5.542273 -0.09624948 5.406161 -6.415863 -4.706247 11.735749 6.770048 7.534983 -2.0543103 -5.103998 -2.3462412 7.7220507 1.4489714 -7.458434 2.7855775 -0.82638514 14.490828 -4.3786044 4.573748 -1.1199808 -5.380766 3.4042273 -4.5690703 7.7359986 3.3839703 -0.9859131 -4.982333 -1.3832858 -0.95332384 -9.02974 -11.427158 -0.07848552 5.982086 2.8946419 -7.4333158 -11.1355505 -4.8096714 9.367339 -13.144485 2.4313033 5.1650343 -1.3020831 10.198265 -3.4314113 -1.1271614 -1.206929 3.623911 9.444071 4.245565 2.830382 -7.9343076 -5.7705283 9.957971 -11.613933 11.163902 4.928519 -3.6512966 10.918142 4.1638756 1.5092899 -10.6201 3.8977852 10.316257 4.7523527 9.07138 2.2191808 10.293424 8.875625 -7.442658 0.4030206 -1.012151 3.898246 3.8770711 -5.9110727 -8.220757 6.6343684 -2.7137516 -0.81326944 -1.6566535 -2.970338 -5.7385054 -1.0784285 4.451778 0.66586787 7.6203704 3.5413551 6.368839 -2.4700801 -6.223749 2.662081 -10.092923 -1.708598 -9.909001 -4.0790706 11.1033125 1.3481524 -9.543134 -2.8932683 3.0525732 5.1230226 3.6713915 0.431927 -2.554833 -2.713874 4.483165 10.615912 -1.6897413 3.1434631 -3.5375268 8.820653 -11.528093 -0.5745388 5.5745277 1.4769669 -4.100469 3.2991223 1.5618894 2.095586 9.782551 8.25666 8.176846 -4.794505 1.2685568 0.5899511 11.092547 0.20320848 -0.40943977 1.1534181 -0.16835804 -3.750263 8.025085 9.180451 7.7863936 7.420891 3.6319327 -0.111151665 2.9705133 8.991251 -1.7065943 -0.8982654 -5.415297 -5.9686394 4.8256736 1.3557736 -0.07456094 -5.338209 -1.1617746 2.7217157 2.8660016 -4.659651 -5.6042295 2.0944498 -1.128293 -8.824046 -0.4346733 2.7294536 1.8925353 3.4856944 1.0680667 2.3912497 4.5804915 -2.1419365 1.0909375 3.8550606 4.716656 -0.6831348 -4.258792 -9.938583 -4.3098154 -1.6370564 -5.3739324 3.3693986 -5.974302 -3.380569 2.7866013 4.3467274 -2.080676 -4.883244 3.0586796 1.7758694 -2.3029985 1.9615676 -2.6539998 5.846611 3.913805 -3.021977 3.2924607 1.5300591 -5.814716 -0.5031236 -2.6653812 1.3552902 -4.983794 -7.1590924 1.669545 -1.0275848 3.9705698 -1.774186 -0.062163524 -0.6203549 -3.401118 11.254147 11.350117 -0.48327732 -2.069071 -2.6561558 -0.88508505 -7.5307612 -11.308115 -5.986264 -2.2928965 3.2339864 3.877728 -9.6218405 -7.6039524 -0.855337 11.093844 4.5341983 5.3097825 -4.4342074 14.567267 0.6787731 -2.8776329 -10.356087 2.062423 -1.9040133 4.9522414 6.397038	Cortisol 21-sulfate(1-) is conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3. It is a conjugate base of a cortisol 21-sulfate.
6654	2.5992866 1.4787058 -1.3924474 -0.9320816 -1.6894991 -0.37901375 -2.9277658 1.1634443 1.3934835 3.5809357 2.3979616 -2.438156 -0.35579684 6.3416405 2.2242937 0.32001582 5.372762 -1.3833774 -3.6353168 2.061106 -1.2288445 -5.400622 -3.1544669 -0.17625459 -3.011481 1.0922844 0.4828424 5.967546 -0.30497396 -3.5830793 0.41727972 0.531924 -0.6607604 3.276886 3.9012802 -0.08134177 -0.4253168 1.5505396 -3.5063903 -1.0284225 -1.905029 2.2371104 6.674271 -1.1022093 -1.0647782 -1.761011 0.9427186 -0.5047045 0.41490024 2.5011585 2.8368196 -4.059462 3.1314673 -0.29057795 1.3876889 2.5863323 -0.19309084 1.6293759 -0.5340209 -0.39452174 3.2936034 -1.9204574 -1.8281277 5.397197 -2.209113 -2.102928 0.6959976 2.654615 0.36187637 -1.5429301 -1.9239985 1.3616427 -3.5229695 -0.7705598 1.2775291 -1.8436624 -0.9582909 3.2303383 2.0903304 2.0845203 -1.1055473 -0.0045179054 0.93349147 3.1065528 0.3714533 -2.023545 1.0326234 -2.98347 4.3762217 -1.9096903 0.8080627 0.50394845 -0.4824069 0.96638876 -0.5283262 1.9602234 0.8072253 1.5811317 -2.558845 -1.793144 -0.021156833 -4.760603 -2.12531 0.5285776 2.9916523 2.219639 -2.4757204 -4.1158113 -0.881433 2.4767854 -3.9769392 2.0234094 0.78393716 -0.5512407 2.0124037 -2.4857671 0.4430666 -1.1328703 2.4200935 3.2268367 1.9951199 1.0050237 -1.1320543 -0.56715703 3.5168242 -5.204984 4.041369 -0.11262466 -1.6840698 3.4004934 1.8530158 0.8358067 -3.0938985 1.0511209 3.2831526 1.6662748 1.1044667 1.1852415 2.558181 4.3942595 -1.8003408 0.1783951 -0.6674689 1.1917849 1.845669 -2.7656703 -2.503778 2.0865858 -3.2618732 0.047254708 -1.3788781 -1.7863054 -3.6731331 0.68581766 1.6315866 -1.4096794 2.0234227 2.2676892 2.1320539 -2.3927624 -2.3020039 0.5964557 -2.0305405 -1.5782592 -4.0262103 0.46659103 2.6231146 1.9193872 -3.3363996 -2.07539 1.2191477 2.1559808 0.08363493 1.027554 -0.73343515 -1.4038717 -0.81780547 3.1937053 0.52590764 1.4634906 -0.9378741 2.4039073 -2.072341 -0.9987931 1.4736443 -0.41960174 -3.31847 0.52174467 1.0496781 0.80310386 2.558887 1.98 0.4835426 -2.0245943 1.211342 -0.050069332 1.0613484 -0.94723344 0.5450726 1.8043607 1.4184083 -0.542608 2.22006 3.6594653 0.33713445 1.2560148 1.6591182 -1.252888 1.6585082 2.3153117 0.4133003 0.8762318 -2.8507981 -2.447297 0.3488478 0.9162512 0.663323 0.24063188 -0.7413661 -0.8032689 1.986742 -2.8020787 -1.7839497 -0.27548236 -0.02090168 -4.0368743 -0.7818392 0.35379615 1.1843213 1.7177839 0.70313793 1.1727045 1.8349105 -1.9755273 0.829982 1.3944386 1.7464479 -0.07218437 -0.115912095 -3.7914233 -1.9256097 0.12192228 -1.4265219 0.75856584 -2.3314152 -0.6686894 -0.07673723 2.0047507 -1.1479776 -2.8902342 -0.24523748 1.4195328 -0.8663939 -0.6652516 0.29034925 3.1711485 2.414726 -2.0389705 0.8916991 -0.34324437 -2.715743 0.9884823 -3.1600344 -0.3241571 -2.4941683 -1.7638615 1.4482923 -0.6219793 0.96860266 -0.54954875 0.57057655 -0.66881555 -0.8592049 3.3448656 1.6670692 -1.9996693 0.30593914 1.4431422 0.049420178 -1.9876515 -4.2665005 -0.7184702 0.3751676 0.53586173 -0.14626986 -2.9097679 -4.205677 0.8307868 3.0166826 1.7419688 1.2961825 -0.2605887 5.390535 1.7430282 -2.02441 -4.9397364 1.7360582 -0.5597136 -0.15006171 2.4895306	Alpha-pinene is a pinene that is bicyclo[3.1.1]hept-2-ene substituted by methyl groups at positions 2, 6 and 6 respectively. It has a role as a plant metabolite.
11769495	0.7295083 3.121388 -2.2434525 -0.59623647 -0.77121484 -4.2248764 -1.4815915 0.9611958 -0.0220543 1.1116487 1.6797773 -4.4611983 -1.044233 3.4341645 -1.491538 -0.6364789 2.0181093 -0.7648519 -7.69668 4.2480874 -4.0032663 -4.5959187 -4.541482 -2.2891955 -3.057272 1.8849295 -0.11351751 4.0459743 -0.16148013 -2.721524 1.5844384 -1.4137242 2.0427225 3.7685893 5.0432596 0.49016726 -1.2270205 2.774946 -0.933267 1.5629156 -3.7376137 0.6136768 1.0466739 0.21314663 -2.7495494 -1.4082876 0.9102703 -0.44087964 -1.3556719 3.444235 3.0998085 -0.50905925 0.74573517 1.189655 2.2282572 1.5737327 -0.23085333 0.7900068 -1.1626476 -0.78765607 -0.70618856 -2.6703715 0.5626228 4.9044013 -2.238577 0.740178 2.9029922 3.3343954 0.6015538 -1.3218687 0.34048185 2.182195 -1.5747002 -0.7425919 1.4222503 -2.1607528 -2.57872 3.8990736 1.3230113 3.1402166 -4.040466 -2.620205 -0.22208185 2.5398993 1.9483917 -2.876859 0.76308155 0.11030638 4.639891 -2.882028 0.76664543 0.3851197 -1.112895 1.472302 -2.7309024 1.3637621 -0.47444874 -0.6780971 -1.5868124 -1.2043297 1.8308073 -1.21984 -4.2580833 -1.1872953 2.8450468 0.36587614 -1.1668557 -0.9770822 -1.7215698 1.785898 -1.8899436 -1.3155435 -0.46619582 0.10903143 3.6498609 -2.2403474 0.36568102 0.9579842 4.2929883 3.0226805 1.1518342 1.2907962 -4.9749026 -1.9895211 3.0395296 -5.5541296 6.0610666 3.9117231 -2.0739582 1.8890576 3.5571141 1.5252898 -4.8021884 3.0975425 6.844578 1.0722878 2.6020515 1.7766366 5.4003105 3.0262 -0.4102707 -0.88472277 0.6936506 3.866902 4.5823417 -2.3136044 -2.3626375 4.5507226 -3.019625 -0.12589578 1.126123 -0.05035466 -5.158563 0.45703006 0.27802435 0.37257537 5.94331 1.8855656 2.897173 -2.325536 -5.274731 0.96275467 -3.5874708 -2.7882087 -0.6254985 -3.95303 7.380914 2.654992 -2.0574949 -1.3920859 -1.6363932 2.3357918 2.6222515 -0.8578041 -1.5539378 -0.93651724 4.2155924 3.9142904 -2.228223 -0.791715 0.12913606 0.21564174 -5.1311417 -0.09061991 3.7482054 0.33771586 0.38302246 -1.7963098 2.905651 0.9524421 3.2468069 2.855829 2.6630523 -1.8039266 -1.784171 2.321786 1.655036 0.5409615 1.0051101 -0.20711246 -1.0842249 -1.6743076 1.8794004 3.2565842 2.820124 0.50229096 1.5152458 -0.9352087 0.99061364 2.213664 1.6847544 -1.0252819 -0.6467862 -1.2637147 0.9312773 1.7561057 -0.3524498 -1.6297586 0.789814 -0.91386217 0.16848147 -1.5320423 -2.6066196 3.1373336 -4.0820217 -2.4251013 -3.4498909 -0.90514594 -3.1830144 1.0289428 0.8918552 0.75342214 0.21546377 0.5413305 0.05066465 0.8499621 2.706211 0.066393204 -1.4664099 -2.506895 -1.4770968 -3.3066638 -2.4394827 0.5338742 1.2710867 -1.7058125 0.18548435 -0.4832031 -1.9563044 -1.542986 4.2695317 2.3322017 -1.7228801 2.4767504 -0.68753445 2.4008393 3.6983151 -5.2346325 -0.7435882 1.0939617 -2.4973311 -2.4727528 -0.60459954 -0.24132453 -1.7853616 -1.5994047 2.1499317 -0.22446765 3.7394152 0.13043411 -1.3952432 -0.8122193 0.33253565 1.7706504 5.1567154 0.6706011 0.48287588 -1.7406267 -1.197431 -1.987215 -5.167466 -2.6213527 -0.56398094 1.7995808 3.459758 -4.1223116 -2.484136 -1.0977825 4.2816644 0.6286977 2.1429749 -2.6918797 6.1416664 -1.5534232 -0.3258335 -5.587088 1.4634886 -2.1924121 0.74865806 3.3013878	Anticapsin is an alanine derivative that is L-alanine bearing a 5-oxo-7-oxabicyclo[4.1.0]hept-2-yl substituent at position 3. It has a role as a bacterial metabolite, an antimicrobial agent, an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor and an antimetabolite. It is an alicyclic ketone, an epoxide, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an anticapsin zwitterion.
72715779	-7.59094 30.557476 16.656271 -0.5456304 3.060469 -77.95207 8.156606 -2.9102924 48.76734 14.751266 -4.8111787 -20.06633 -41.434704 34.720165 22.289434 -10.705575 22.06884 -31.697552 -96.99735 45.0192 -22.742737 -55.117275 -41.70076 -17.39991 -38.353386 10.5240555 5.5065217 23.187077 7.418613 -19.925919 8.810907 -4.9604864 11.117899 33.266216 70.48973 -4.504726 -19.95545 39.142822 6.1794205 -1.932446 -46.25457 12.430444 -9.884126 4.0108533 -9.520953 0.6334638 -4.8722315 26.604656 -2.2393963 82.00065 25.743929 -12.488439 38.35912 1.0949644 58.691128 2.967183 -17.358908 36.158947 -16.18095 -6.2247276 13.939942 -29.171299 -0.22612792 22.609785 -20.89382 -4.0664916 13.5497465 18.160036 -4.4332843 -32.523384 0.89076805 17.640593 -34.12474 19.90606 3.1210237 -26.306887 -63.92711 46.89074 -5.560501 9.7115345 -32.208923 -26.012213 -18.339674 9.908238 19.411936 -5.6612144 36.13932 9.310936 27.732061 -15.392292 -3.524901 -3.6806884 -3.3625772 6.8731117 -4.96251 -22.462696 30.41246 13.839635 2.9523003 -14.736967 36.598877 -4.15076 -51.899673 -0.18070918 38.97961 19.891788 -0.44453758 7.0014987 6.1416574 14.548697 -26.733654 26.936724 20.67267 -9.6277 57.57681 -37.177227 -18.163568 17.230133 41.376278 29.733318 38.58611 14.002267 -46.718845 -13.745949 21.947443 -78.35866 60.149193 28.211021 -50.47853 28.615095 -2.5206091 11.593125 -43.07424 60.97111 84.08095 20.55704 22.98094 -13.712837 52.16303 53.02042 -35.349255 0.8768189 16.285563 13.233273 84.35439 -22.671808 -31.620998 60.465374 -49.67035 10.44319 37.61696 16.978346 -34.8363 12.791344 -3.332087 25.862509 71.194435 37.860092 73.36794 -16.890007 -67.76223 6.059206 -30.363283 0.21576054 22.330523 -8.38571 111.32749 27.268164 -38.535908 -2.2535908 31.239735 43.624466 29.406271 -11.107141 -12.675793 5.1688156 43.004772 43.035408 -9.789021 -4.391486 -45.07189 9.949503 -38.000874 -1.5047811 3.431211 -17.329607 15.225351 -33.49202 12.818874 -5.699133 22.566349 21.19479 7.84168 28.62018 3.913962 29.039228 4.8931956 2.3425624 7.312036 8.969219 7.930398 -3.4185174 22.23793 52.32859 23.358915 -3.3324142 -14.2031145 3.0972981 -2.3436177 33.17851 8.237102 -10.388763 -33.19382 -17.439281 -22.642515 30.93696 -5.1272435 3.051386 17.092463 -27.128906 -11.078402 -10.160646 3.0449173 36.051796 -14.246885 -40.70362 -38.426933 8.923455 22.491194 15.36474 2.6652813 10.483195 15.294016 8.551081 -11.544972 3.6348782 45.92487 -2.9165792 -53.674202 -23.9264 -16.126562 -8.652559 -3.598141 -6.0011163 34.337902 11.88033 5.725867 -28.563799 -8.13586 -10.287647 11.984417 11.976755 -27.599487 22.912256 29.480293 34.852135 -1.6275809 -58.64963 -27.044363 17.33583 -32.214493 -22.744644 11.374401 -3.1846006 8.268161 -17.127838 28.244598 18.399475 36.230316 -5.0018797 4.444152 1.8992528 1.6754718 0.8306016 60.82897 55.906273 -4.215439 -27.01146 27.099642 23.982922 5.7349734 -15.661498 5.915502 0.7351331 37.882706 -34.010025 -25.26158 -19.402502 47.998764 14.209145 11.891778 -20.267107 66.6205 -4.7115445 17.703337 -53.2413 -8.438327 -17.022598 30.354807 13.128043	Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp is a branched decasaccharide consisting of an alpha-D-mannose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue, a beta-D-glucose residue, two further beta-D-mannose residues, a further alpha-D-rhamnose residue and a further beta-D-glucose residue (at the reducing end), connected sequentially by a (1->2) and seven (1->3) linkages, to the mannose residue located three residues from the reducing-end glucose is also connected another alpha-D-mannnose residue via a (1->2) linkage.
440933	0.901858 0.5207266 -0.66582334 -1.6629463 -1.7424924 -0.7991382 -1.8888359 1.0791993 -1.1143411 1.8288276 1.5719396 -2.7044919 -1.0465285 1.8975418 -0.8445226 -0.73719615 3.4112391 -0.3925738 -0.9528854 1.1980809 -1.5011078 -0.088779874 -3.8347251 -2.1125717 -1.2278559 -0.1824084 1.0969893 4.8837814 -1.0995268 -1.6887463 0.69147307 -0.53067964 -0.21769503 1.7127274 2.2950637 -0.07433206 0.38813904 1.0584193 -0.36655694 0.79288906 -1.4807438 0.3844232 2.05965 -0.31560624 -1.3791232 -0.014150724 1.3432002 -0.96285236 0.4063338 1.5833786 1.9917337 -0.9992731 0.6672201 0.37357956 -0.10864946 1.1380956 0.047196507 0.38087937 -1.7954117 -1.1209487 1.9666705 -1.8390143 -0.47286543 3.2349563 -1.0890146 0.2685426 0.31614932 0.79306006 1.2230923 0.32635424 -0.47672164 1.1548909 -1.9357792 -0.7849502 0.6435932 -1.5901968 -1.2604921 3.6981595 1.8923147 2.1412153 -2.2764492 -1.7578505 -1.208811 3.398682 2.3734567 -2.4102528 0.9761876 -1.3878361 4.570243 -2.721109 -0.5446592 0.044940528 0.30488315 1.3537242 -2.2420707 2.7215698 -1.5895381 0.005111389 -1.0061222 -0.0016770363 0.4771689 -2.9578357 -3.3584418 -0.2559756 0.7324224 1.0285077 -1.3046336 -2.201947 -1.6180905 3.1218207 -0.41546878 -0.32162583 -1.3419284 -0.24976616 3.371175 -2.3961859 0.29545414 1.3374715 2.0884702 2.4803238 -0.53852314 0.556711 -0.6013628 0.7768227 1.778328 -3.7063215 4.246556 2.083806 0.15027873 2.7615955 2.1142008 0.3983698 -5.052836 3.7630472 3.1756551 0.40120292 1.4905115 1.5441833 3.9510074 3.1110415 -1.2101638 -0.73167753 0.09291902 2.3340642 2.0634885 -2.2440503 -2.1944919 3.9573994 -1.7473125 0.97177297 -0.35060543 -0.12334113 -3.1405935 0.3904389 -0.06616686 -1.189755 1.6002592 1.9590414 3.8001707 -1.9157284 -4.034194 0.11798547 -3.932551 -2.5941513 -1.7897513 -2.8953493 3.922818 2.8201082 -2.371299 -0.6610296 -0.8768672 1.537979 2.213655 0.6489819 -0.73517466 -0.73218066 0.26253438 4.151693 -2.5344222 -0.47895825 1.7347443 0.5251062 -2.2283843 0.4472948 2.259537 -1.2441661 -0.73988336 1.2554555 -0.7321621 1.9616557 3.0859811 1.2917795 2.2462664 -1.1703751 -0.9690693 1.0925211 1.0330378 0.40317196 1.055378 2.2165015 1.434109 -0.70492613 0.8696173 1.8516452 0.6814484 1.5249563 2.0041327 0.05978036 -0.58618265 2.584916 0.96858084 -1.1243374 -0.045174293 -0.3987878 1.8273515 0.812404 0.48773363 -2.9928558 -1.5740213 0.9335612 2.7945848 -0.65913415 -2.0120018 -1.2110713 -1.7364117 -0.5506674 -1.0379592 -0.54840356 -2.0681334 1.0394586 -0.8112209 -1.2052017 -0.55716443 -0.6264219 1.1912843 1.556829 0.6913828 -0.026274297 -0.6983092 -0.9403324 -0.7199945 -1.1232635 -2.1990788 0.17032757 -1.7034483 -0.8008534 0.3975479 1.668324 -2.396747 -0.17864268 3.496765 1.6411911 1.1015944 -0.16204704 -1.3457075 1.3395734 1.9553889 -2.0331614 0.016009279 -2.1888819 -1.4567516 -1.1471965 -2.1246839 -0.043721873 -2.181241 0.013912186 -0.6156318 -0.026284248 3.1049945 0.97764784 -0.81070524 -1.6612414 0.0041858833 2.6886442 2.6613755 -1.8709482 -2.2046938 -1.0880388 -2.67869 -2.0326555 -4.8631463 0.5224294 -1.7775155 -0.06557226 0.6905028 -2.476128 -0.8000798 -0.36680225 2.3553708 0.06528758 1.9612223 -1.0862269 3.9256291 -0.86267793 -0.5379237 -4.136346 0.54450303 -0.4521536 0.0024029016 2.6541224	Hygrine is a 1-(1-methylpyrrolidin-2-yl)acetone that has R configuration. It is a pyrrolidine alkaloid found in the coca plant, Erythroxylum coca. It has a role as a plant metabolite. It is a 1-(1-methylpyrrolidin-2-yl)acetone and a pyrrolidine alkaloid. It is an enantiomer of a (-)-hygrine.
15011611	1.8836985 2.986085 -3.0165806 -2.443857 -4.7937474 -3.0687516 -3.882159 -1.7391144 1.0333072 2.3092735 9.502934 -8.987141 -0.8948065 14.710994 4.3744254 0.22867967 9.441125 -1.2590773 -10.0632715 5.252446 -3.8713474 -7.6832905 -2.534785 -1.5327435 -3.9102347 -0.14850669 -2.0188942 12.780882 -1.4398308 -4.028943 2.4604366 -0.88126093 0.6167592 6.644558 6.997064 3.2016916 -0.64084333 2.2219458 -3.1007297 -1.4655986 -2.7169437 2.8720973 5.260687 -7.8822803 -0.17223635 -3.6151044 5.2002845 -3.250235 1.8704026 5.507582 5.0448174 -4.0904894 3.137017 3.0122213 -0.4622203 6.4413695 -2.050151 1.7376195 -2.8043385 -1.6745358 1.049785 -3.974615 -2.988864 8.175398 -2.4561284 -3.8957195 3.3325663 5.4398828 -0.5191273 0.15410405 -2.1575482 1.4950949 -4.728492 -2.4287565 2.4546745 -4.178041 -2.926313 10.893049 7.466715 8.42379 -1.1693116 -2.1230292 -2.4964802 5.3577933 2.2491071 -4.3232517 -0.8245286 -5.4211745 12.648158 -4.6156077 0.19526388 -3.4909456 -2.659301 0.6022738 0.7940613 7.5752363 -0.14554077 4.585043 -4.460347 -1.0212522 0.24844301 -12.202432 -6.157262 -0.0804725 3.7987127 3.4575093 -4.127522 -8.205694 -2.4261427 4.652335 -6.5341434 -0.07273008 -1.1506255 -1.6421974 6.5663133 -4.1561985 1.2202446 -1.7995232 3.1833127 7.597269 3.252388 2.1133885 -2.9952486 -0.8527618 8.589905 -9.789011 8.750579 3.3002017 -3.6370795 6.0174932 4.1292 -0.017046824 -10.011297 0.10182308 8.909976 4.5885577 1.0567433 3.5137477 6.8907385 8.342606 -7.085739 -1.5426677 -3.4234235 3.6191003 2.5453343 -6.3397026 -6.241219 1.9724354 -3.6996005 -0.13435377 -1.1349151 -3.131698 -12.012587 3.3671653 0.6575477 -1.2116479 4.4870286 1.8225589 2.776577 -6.377366 -2.7062862 2.0129018 -4.3621993 -4.517644 -3.0280786 -1.7501742 7.131728 4.182656 -3.5634398 -4.1003113 -0.1317301 4.966732 1.4836686 0.11316808 -1.9310185 -3.608877 -1.3140926 5.196713 -3.7111862 1.2220652 1.3241104 2.173577 -6.560192 -1.7901348 4.7052536 -2.0472996 -6.6378527 5.126588 0.41616395 3.7266455 5.1343317 3.1366394 3.4027889 -4.4585295 0.38951495 -1.1263607 4.968301 -3.2787929 0.045392722 0.483266 4.201238 -1.5983222 4.485168 5.393482 0.8286701 3.5771518 2.8909674 -1.566216 3.2461815 3.6739078 -1.4466808 2.4476585 -3.0493937 -2.9193451 3.4425893 0.6992827 1.1907524 1.1916189 -0.63434255 1.9291506 5.1036873 -7.371295 -4.4403977 -0.7632616 -3.7215657 -5.2848544 2.8646924 -1.1202048 1.0281421 0.15315413 2.5531492 5.1229053 2.240704 -4.593442 1.4919907 1.2785243 1.4424065 -0.15092155 0.20827997 -6.1320314 -3.4309134 -1.710656 -3.8936493 1.3771676 -3.6156526 -0.9760134 1.9476244 4.5693045 -2.0139172 -2.3915968 1.0172325 3.457088 1.6200774 -0.7482637 -2.8034441 2.7408333 3.8394976 -3.1236835 3.6941078 -1.3220444 -5.210208 -0.56808615 -6.435972 3.3322017 -6.7489552 -1.6215878 1.1771746 0.059173465 3.240046 0.9853977 3.5465057 -4.69082 -1.5618924 11.620968 7.515672 -2.950439 3.0902328 4.633266 -1.0032544 -6.150097 -12.271181 -4.7964087 -4.574577 4.668568 3.5459342 -4.9551816 -4.4300613 1.5019271 8.1527405 1.966627 3.2048357 0.31749552 11.031281 -1.1499691 -2.9997344 -8.732618 0.45048618 -2.3470378 0.35436267 5.652268	Triptonoterpene methyl ether is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3, 11 and 14 respectively by oxo, hydroxy and methoxy groups. It is found in Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, an aromatic ether, a cyclic ketone and a carbotricyclic compound.
9863607	4.680084 4.1442795 -4.261704 -1.984036 -5.181333 -2.9151945 -7.089259 0.9014436 3.087266 7.322447 6.013361 -5.511 -0.5463792 13.579355 4.486916 -0.937905 10.661128 -1.0893916 -10.29298 5.249995 -3.4140077 -11.251833 -8.9557 0.030770518 -5.704962 1.4984049 -0.48042405 12.284865 0.24073364 -6.7716 2.7343943 -1.1723474 0.50438905 6.6518683 9.151993 -0.8886372 0.8367811 4.745449 -4.7374716 -2.7663498 -5.0060425 4.6074805 11.422027 -4.2113595 -0.48110473 -5.595161 4.0240784 -3.2962797 -1.8554082 6.3197594 7.2624187 -6.046094 5.108931 0.5160664 1.4678444 6.9813857 -2.9391582 2.9752393 -2.0504532 0.93432426 6.0677605 -5.8511972 -5.616219 8.963006 -2.8352122 -3.4709048 3.7331076 7.3842034 0.201633 -1.4073626 -4.3557754 1.4269465 -5.061341 -1.4770772 4.719194 -4.1149974 -2.9536383 9.151363 5.665262 5.7082615 -2.5721586 -1.5706372 1.3842937 6.3724995 1.2133181 -5.7396483 3.468871 -6.2202864 10.859707 -5.9536686 2.5625918 -1.7197437 -2.0999103 0.04986185 -3.142131 4.6351695 0.47337654 2.215979 -5.63543 -3.5996883 1.160446 -11.540761 -8.080281 0.10555647 8.542764 3.891359 -2.563752 -7.6807475 -3.0015461 4.2959337 -5.739797 2.6927845 1.5942225 -1.9743816 9.467576 -4.968636 0.3029284 -2.228727 6.8683543 7.8247056 2.49997 2.1376872 -3.1302152 -2.5036466 8.999979 -11.6848545 9.21603 3.1369865 -4.1667027 8.469081 3.3638003 2.2478251 -9.5124855 1.8612999 11.577007 4.6734753 3.8244677 2.7393365 6.2436285 9.904675 -2.8595948 -0.20462474 -1.5099995 4.224097 2.8393836 -5.408193 -5.29615 3.5452273 -6.5302005 -1.2865 -1.5629 -3.6537304 -9.639744 2.3646042 1.3126903 -2.6409729 5.945576 3.9815667 2.7965503 -5.638112 -4.846605 1.6481407 -4.0585313 -3.5726762 -5.11982 -0.94140285 9.484276 5.0366335 -7.272781 -5.29595 -0.08614926 5.253112 2.8498886 0.45675105 -3.4545913 -2.7985985 -0.5655681 6.0564623 -1.3423954 4.6671457 -1.1117101 3.0717115 -8.925989 -2.7631898 2.908394 -1.3818955 -6.1980276 3.4038162 1.3326991 1.702689 5.65254 3.6726708 1.0556886 -2.738427 1.3019502 0.085410684 5.885441 -1.5808129 2.0208437 2.591704 2.8520699 -3.8777528 3.4856603 8.162159 2.5494645 2.5604036 4.240784 -3.6870222 3.065134 4.9573407 0.1642086 2.072062 -2.4731283 -5.1021557 1.9185557 3.0602064 0.87584925 0.24768507 -1.226768 -1.2263013 4.990054 -9.065756 -3.4238293 -0.37613472 -2.2788093 -6.336687 0.72564864 -1.2476223 2.1581953 1.1732488 3.3977761 3.677038 5.8726687 -3.4477992 1.499004 2.2521057 1.0632538 1.2481316 -1.6422404 -8.474602 -3.614449 -4.5501904 -7.3293934 1.9220983 -3.261622 -3.4800594 1.4301075 3.155061 -3.8838553 -7.170458 2.2921252 5.099293 -0.3601228 2.0796995 -0.4958164 5.5071096 6.4611535 -5.254401 1.0376865 -1.5152601 -6.7026486 -0.144948 -5.8578873 0.3614078 -7.994523 -5.0187936 1.285528 -1.4650143 3.7148676 1.4485676 1.9540404 -2.5473251 -2.8933935 9.924654 7.561988 -4.4299526 2.6582966 4.1866255 -2.1305437 -4.7259226 -11.38428 -4.217356 -1.9766582 5.714247 2.5058458 -7.3000627 -9.208821 0.5680248 8.195259 4.1273475 1.9868968 -0.99591047 12.089023 1.2890561 -2.8535438 -11.299366 4.9805617 -3.489501 -0.31273326 6.6986423	Xenovulene A is a sesquiterpenoid based on a humulene skeleton. It is isolated from Sarocladium strictum and has been shown to exhibit inhibitory activity against GABA receptor. It has a role as a metabolite and a GABA antagonist. It is a sesquiterpenoid, an organic heterotetracyclic compound, an enone and a cyclic ether.
6437379	0.8620213 4.7553067 -0.19850028 -3.3619664 -3.0136096 -7.258383 -6.434729 -0.62151915 -5.004096 4.584496 9.305405 -3.9367802 4.8552523 4.123203 3.5296776 -3.548126 4.1571164 -0.3372866 -8.530771 5.112815 -0.93045115 -1.1353592 -0.2749265 -5.7899504 -4.5702333 -2.9881203 2.65458 9.630035 -2.0578315 -5.1868963 -1.750769 -1.4205402 -0.14519174 3.6468446 5.2858195 3.6190968 2.375143 2.010729 3.2516725 0.54021394 0.41360512 3.1128414 0.45197868 -3.4509404 -1.1019086 -2.48498 2.4234166 -2.8236394 -0.42698407 0.53524506 7.1117353 -0.4218959 1.1222781 2.78272 -0.5064485 -0.15394571 -3.0126405 -2.614417 -1.7338454 -2.3672314 0.13576262 -0.5558856 -1.514059 5.609457 -1.9416442 3.1791525 0.26077175 -0.7751683 3.247511 -1.0619011 2.1343563 3.3003435 -6.424666 0.96817243 -2.9403296 -1.1735245 -8.1453 6.525939 2.4903877 6.909197 -1.0582899 -1.6080947 -0.17676532 4.2505126 0.027834535 -2.7545378 -2.845704 -4.3201513 6.4417105 -0.7751202 -0.79399174 -1.8116188 3.2396169 3.3350399 -0.40555692 -0.083203256 1.5865471 -1.3526717 -3.5230398 -1.0794891 2.2235684 -2.9752655 -3.5639334 -2.978958 -0.68826735 3.2307117 0.3750661 -5.47198 1.1792186 2.7115283 -0.26283082 -2.3890245 -7.492942 -3.5608518 1.540226 -1.7492983 0.7102108 4.5263753 1.5296293 3.9158971 2.9506252 -1.6086173 2.1707923 -0.39295682 5.650647 -8.689194 5.2452397 3.1116848 -0.4696047 2.7631319 3.8568888 -1.0131682 -7.293051 4.3588367 3.59694 1.267714 -2.0077808 -2.5226092 5.3778067 5.4714966 -1.9555713 1.35515 -1.2725872 2.223502 7.942992 -10.231044 -3.1182773 2.5119526 -3.824688 0.445338 2.1053321 -2.8661551 -8.372936 4.3037524 1.9555808 -0.26877546 -0.38991797 2.4032857 5.8120017 -5.75104 -6.194683 2.01831 0.26094896 -2.763168 4.4613824 -1.0636016 7.5809636 7.5087175 -5.760286 -0.5328645 0.6752525 4.6926036 1.9766144 3.1455324 0.54956174 -1.8616705 6.2164617 2.2800007 -3.2386518 -1.9310002 4.8972926 -0.06933255 -5.4103413 -1.3714746 1.8899717 -0.008410037 -9.235054 1.8622092 -1.5977767 0.35860312 4.181695 1.587302 2.758789 -3.5940115 0.74079823 1.0946765 8.011184 -1.4109915 3.0252807 2.185717 0.8975565 -1.6800432 1.2249812 3.3806403 -0.3087403 -1.222078 2.5006044 -2.0671723 5.365222 1.8325336 -1.2022178 3.7456517 2.6075108 -2.5621943 4.5931196 -0.027244054 -1.564602 0.2236569 2.6080816 0.24102499 2.352861 0.06564127 -4.987336 0.16630483 -6.222037 3.2861817 1.8750765 0.81828505 0.05107149 1.2855346 3.223598 7.080332 0.44402993 -3.0805616 -0.3269215 -0.5054392 -2.9728792 -2.761914 -3.50663 -3.7317855 -1.0960743 0.17694981 -0.5224883 -2.098417 -2.7104151 0.084842354 -0.6437861 -0.10297187 -4.589192 1.9755979 0.6463923 3.4602919 2.4181275 -1.5644444 -0.6651683 0.105508775 2.2891715 -1.3963969 -0.74982727 -3.5300674 -1.4479151 -4.123355 -5.490221 -0.917625 -2.954463 1.2739906 1.3282049 1.7373967 1.7015779 0.50194365 -1.4740958 -3.6799088 3.02445 5.5353856 2.2192397 -1.3956871 0.9969784 5.3191648 1.8001316 -0.82765937 -8.971662 1.3587093 -5.575481 4.138838 2.5687456 -0.09335578 3.8126915 -0.099174276 2.8362095 1.3957456 3.7005944 2.1552873 3.4264934 -1.3903571 0.73122406 -3.1356142 0.31513298 1.6085789 1.8365722 4.977833	Mucidin is an enoate ester that is the methyl ester of (2E,3Z,5E)-2-(methoxymethylene)-3-methyl-6-phenylhexa-3,5-dienoic acid. It has a role as a fungal metabolite and an antifungal agent. It is an enoate ester and an enol ether.
36324	0.6487733 4.56685 -7.6243205 -3.2951112 -2.841949 -0.6362989 -6.008969 3.5970414 -4.53188 5.2063704 8.410692 -9.9092245 5.2128215 10.977698 5.8585124 -2.745939 4.8553457 -2.5846007 -12.687487 4.4078465 -2.2909946 -2.2590728 1.0053234 -4.1846194 -0.15080315 -0.30911767 -0.9203975 8.257314 -3.514151 -9.726241 -0.33787063 1.1415309 1.8811734 7.0034475 1.2731819 5.62508 0.20471418 3.2634795 1.3881768 -1.1356146 -0.56957495 3.7551334 2.0170898 -6.677607 -1.5229537 -1.5042199 8.818673 -6.4382615 0.21600252 4.370822 5.4897547 -3.4087365 2.816003 3.4613876 0.97671074 -0.6829026 -5.0324 -5.959599 -3.235473 0.09327248 -0.5161536 -0.23972717 -0.41588765 2.2107542 -4.2460766 2.649172 -0.49859595 2.4655247 -1.5649798 0.44837487 2.8830304 1.5463517 -3.6230078 -1.2400562 -2.5034943 -0.7280122 -5.199823 3.9157176 9.660666 8.628744 1.7628263 -2.2596908 1.7641287 3.1853042 -1.8262415 -0.7261697 1.4040524 -2.375895 7.078017 -3.9815254 -3.0830061 -2.8775213 -0.8129914 0.26751873 1.9929868 3.1770139 2.8788836 0.018414244 -3.6277442 1.2711467 -3.239556 -7.8390183 -4.6825743 -0.036495708 4.483695 0.6275985 1.6912318 -6.711194 1.812447 1.2627823 -5.368002 1.141283 -5.182075 -4.9390264 3.7265835 -2.0172732 4.55795 1.187782 -2.003851 5.4684706 1.4808203 -1.2203518 -0.8897414 -2.8767998 6.05363 -7.8005424 5.131606 4.835133 1.0202155 4.1306086 6.483016 -0.52907395 -8.062048 1.1216115 2.7399127 -0.226493 -0.6318493 -3.2841365 3.8439689 6.265352 -4.189846 -0.32479241 -3.7788086 0.5867108 9.816066 -7.79717 -2.8107343 3.0992963 -7.4771185 0.7584214 5.2900186 -5.6901073 -11.95373 2.4927187 -0.81713974 -1.8021015 1.3332764 2.741179 -0.07237162 -7.240759 -0.9308109 -0.59840626 -5.794182 -0.54496574 6.6135745 -2.7963495 7.130812 7.7294703 -1.9223236 -1.3989838 0.2135126 0.27828208 5.1713743 1.7245364 1.8471162 -3.221166 6.171519 2.8550034 -3.7125776 -0.10735093 6.9618235 1.5643908 -3.5220408 -2.4787803 1.9436171 1.2499292 -8.843583 4.264559 -2.3582034 1.5241547 6.759628 0.9939724 -0.7122611 -2.0712695 -3.2453632 -2.9885356 -0.10474095 -2.7071583 1.0115163 -0.68599176 1.7728102 -7.715258 1.0891283 0.92929125 -0.26015937 1.1578231 -0.15176126 -4.7126374 6.758408 3.1517959 -2.7844572 9.779203 4.1100254 2.5924158 4.2400484 1.529208 -0.7587521 7.790298 0.53211313 -2.5468798 1.0702817 -8.910654 -6.3644476 -2.1315248 -8.268459 1.3901403 8.509323 -4.9964542 1.0142998 -4.271501 5.1800585 12.160094 1.6245011 -4.3833804 -2.278666 1.0543816 -5.0829897 0.60203063 2.116767 -1.5712061 1.0835035 -6.281284 -2.087933 0.6328312 -4.9362826 -2.7558782 4.9363313 0.4067948 -5.046311 3.9685266 -1.5437937 5.9659233 6.3629193 0.22099942 -3.078488 0.7730583 2.409226 -1.9598436 0.26043296 -7.378223 1.2343004 -0.8282543 -6.5531716 3.1556723 -8.240796 1.7451186 -0.5404645 -0.040338576 -1.4947135 6.2321873 -1.2762971 -2.065051 0.23023064 6.9046574 6.3906035 -9.483452 4.425122 8.87143 3.578202 -1.6717381 -8.764622 -6.7078867 -5.3035216 7.8166203 4.8403187 -3.5891728 3.9162254 1.7062569 4.278835 2.4654727 0.17464812 -0.20604643 5.8302193 -4.6345887 0.7863762 -5.0248938 1.5801226 4.8815765 -0.47134888 2.3604991	Amitraz is a tertiary amino compound that is 1,3,5-triazapenta-1,4-diene substituted by a methyl group at position 3 and 2,4-dimethylphenyl groups at positions 1 and 5. It has a role as an acaricide, a xenobiotic, an environmental contaminant and an insecticide. It is a tertiary amino compound and a member of formamidines.
57483975	-0.46213976 2.890307 -1.9717405 -2.5845323 0.41757625 -3.543927 -4.6658125 0.9856085 -0.48019862 -2.1873448 4.2649345 -3.3975704 -0.7096018 2.219394 0.059788674 -0.39129582 1.7730584 -0.24820141 -7.661503 2.8591638 -5.6855364 -3.96644 0.7938003 -4.5830827 0.8021627 0.7546201 -0.65407044 4.457702 0.58054185 -2.758823 -3.3995242 -4.1209674 6.0525975 4.425949 -0.20435326 5.1770034 1.6783478 1.6712215 0.5665132 1.9961047 -3.7149198 -3.1867025 1.4446461 -4.6580744 -1.9093688 -0.20833156 4.5654087 -5.268961 -1.7680691 1.4084363 3.6276393 1.2457178 6.5289593 4.3438396 2.6293716 3.655439 -2.9324334 -3.3198998 -4.7013454 -0.13145772 1.2876897 0.6060259 0.16866064 2.706975 -1.5397285 1.484963 1.9056833 3.8738482 -1.1206056 2.122209 2.1832166 3.833742 -1.2343194 -2.5896685 -1.9563901 -1.434619 0.13835469 2.0637388 6.217297 4.9156747 1.651959 -4.399764 -0.8185727 -1.3644495 -0.37565568 -1.1848679 -1.1144843 3.4120214 3.7007797 0.41740614 -0.44188124 -1.5126377 0.5212759 2.3087194 -1.5460422 3.543962 -1.6265906 2.1020315 -4.527265 0.13723962 3.2121892 -2.176567 -5.862892 -2.640435 0.17996949 0.09970747 0.11787305 -0.68306994 0.99385923 1.0257865 -1.6401347 -3.4350243 -2.78671 -2.571456 1.684071 -1.8915683 3.1407537 0.5358082 -0.7450524 2.420178 3.537275 -5.018049 -3.9822674 -2.2197318 1.7860104 -2.0468717 2.784647 1.2840225 0.36121032 0.8489779 3.081354 -2.0692215 -5.7258115 4.261419 5.0211816 2.7530057 0.71266645 -1.4635161 4.5718055 1.8682451 0.2404733 -0.6902148 -0.63924277 0.97678345 4.286933 -6.991395 -1.8307725 3.407105 -3.5412571 -0.55015916 3.5215056 -1.5349609 -6.0257144 -0.89389944 0.8287387 -0.09324272 6.2151375 -0.57419634 -2.1555107 -2.4989777 -1.5247078 0.19397795 -3.6802876 -2.6479294 1.5850346 -5.035985 8.144391 3.134049 -3.5753198 -0.05253367 -1.8324187 0.6703707 5.381693 -1.6993216 2.3177452 -3.0386522 2.7612696 -2.6213346 -1.4798181 -0.766879 4.5544434 1.2376087 -3.0330508 -2.3474402 3.6226883 0.4187709 -5.4847937 3.1706972 -0.21205494 0.14236276 6.7021303 3.023593 -0.2054744 -0.72427773 -4.8711777 -0.8484112 1.999819 -3.0209873 -1.7796181 -2.442651 -0.16209981 -6.3938236 3.3200593 2.0186977 -0.02802483 0.46742916 -0.7293315 -0.5708884 3.5568218 0.21254186 -4.654301 4.78467 3.1356757 0.50257736 3.6386871 -1.166262 -3.3033063 -2.1012049 -1.4099246 0.39273918 3.011055 -5.019412 -3.8731601 0.84397554 -2.9484844 -1.0448923 3.592314 -6.774254 1.5503182 -3.0689523 3.8313906 4.728525 1.4295378 -0.21757042 -0.1589914 0.4264573 2.6403747 -0.6160471 -1.28591 4.11138 0.7345743 -4.5918703 -1.2550899 2.5787206 -1.3523619 -1.6511248 4.3437138 2.4922068 -3.718283 -0.78152514 1.8390756 2.9481688 0.7508284 -1.8779268 -3.8376024 -2.1393209 4.4634523 -0.9592519 1.8803278 -4.175883 1.3011818 -1.3139628 -0.6108438 3.0405684 -4.210323 -0.8085521 -1.1668231 0.47819838 1.8480332 1.613625 2.0168684 -1.8788278 3.6872814 6.928881 6.3665023 -4.185975 1.9597244 3.757991 -3.7720027 -0.560852 -6.430242 -3.7612205 -3.5877688 2.0067267 1.4170368 0.7168943 3.1970966 -1.1092055 1.838401 -2.9106183 4.0049343 3.3606596 1.3874102 -4.538761 3.400544 0.008641459 1.4004335 4.0226417 1.2210772 1.0355265	Chlorfenac-ammonium is an ammonium salt comprising equimolar amounts of chlorfenac(1-) anions and ammonium cations. An obsolete herbicide. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a chlorfenac(1-).
40490621	4.060162 6.679165 2.2293699 -3.7631917 -2.3180294 -6.5571856 -5.2406936 1.146798 -7.366167 7.4848533 11.374878 -5.314332 3.238032 1.9106557 1.757574 -4.7033324 4.770629 4.5383782 -11.4374895 3.3284874 -1.4543715 -2.8251393 -2.2156234 -7.899078 -5.364206 5.597046 2.0400434 10.671046 -3.0611265 -6.251295 -0.39178273 -6.494488 -3.2971182 4.714574 13.831904 5.1415243 -0.23965977 9.194419 -0.197801 4.833543 0.24288762 -7.391133 -0.9855424 -0.8105451 -7.1192207 2.6019804 -0.2812446 1.7418108 -2.5440555 5.2759175 8.553702 3.8118289 8.054925 6.2415113 4.156176 -4.8222156 -1.6345217 0.30416453 -0.78133464 -3.1862736 1.2745185 -8.350127 -2.087156 10.96002 2.031351 0.12722239 2.9341507 0.2583636 4.8751554 -10.730656 3.7387037 -1.8028587 -4.350841 0.7789257 -0.6056842 2.4602945 -4.5000296 8.456152 2.7080457 1.9848942 -3.4912124 -0.48076367 2.142585 9.319924 2.225604 -0.69530827 -0.67982763 0.20804901 7.875126 -7.959774 1.6155155 4.1899548 6.9216905 -2.5413132 -3.3779833 -1.0276433 0.15508413 1.3737375 1.704094 1.6235921 3.8552585 -0.00924705 -6.310638 -0.7348149 -6.2332354 5.783349 0.29184118 -0.5881299 4.207881 6.5173383 -4.3438916 1.516795 -9.553433 -4.660936 0.9448119 1.3862286 -6.6547527 6.0041738 7.4767933 8.639226 13.85502 0.22972763 2.2504249 0.4111657 9.461863 -19.1578 10.064604 11.998794 -5.2683945 10.323339 9.14627 -6.8386374 -5.378219 4.140329 9.694339 -2.5694058 4.9914846 0.05025591 11.074385 5.7468095 -2.236774 -0.5226513 3.1197968 5.245262 9.710133 -12.3854885 -3.2218082 10.536977 -7.5632353 -0.92220557 -0.24208197 -1.0191766 -10.945463 0.7875375 -2.198803 1.8391123 1.8276834 7.7306523 13.877689 -3.7200372 -12.433983 5.2563496 -2.0925446 -5.100118 8.752935 -0.39637175 4.5289783 10.269622 -4.806168 5.047932 0.5566342 6.531572 0.56536084 3.1399806 -0.44104254 2.1894884 10.61823 3.9495277 -4.20814 -3.2193432 -0.15876332 3.8963556 -4.7641206 0.053410083 6.57677 0.47236001 -3.365816 -2.2200809 3.9889357 6.01275 2.4084468 9.247732 0.21223713 0.024007887 1.6053782 6.286027 5.41493 3.5808182 5.083387 2.8244567 -0.26639754 1.1556194 2.5518095 2.1516826 4.3382273 -4.700216 0.7446977 -4.969858 1.4296714 -1.5009975 -3.1098955 1.2195123 5.3767004 -9.220442 3.4106333 -2.679976 1.4517494 -7.5746565 4.4517927 -4.3724613 -3.4306543 7.614017 -5.665413 4.234323 -14.504174 2.8959856 -8.4273405 -2.2589567 -4.0600405 4.5429015 4.964984 0.8482771 -0.23068768 -4.3774242 2.961183 0.58411735 11.408321 -3.2862573 -8.551203 -6.253187 -1.7180166 -1.8308256 0.42091304 -2.2808104 0.6930923 3.7892225 -1.249309 0.061966658 -4.254022 9.8911 9.44926 2.5260365 -2.1402004 1.9724385 5.1333447 -3.0762014 8.84901 -4.1169596 -9.433048 -5.94735 3.7492561 -4.7578025 -2.9650362 -3.56821 1.4267302 1.329258 6.41651 -3.3601825 9.09371 -1.9934942 -5.1990013 -1.1937844 1.9649662 2.28716 0.09581501 12.132054 0.8775187 0.7629379 6.5395136 -4.329405 -6.1652274 5.499209 -3.1786072 1.577152 7.0153837 5.6659317 0.18990916 -5.524847 7.674049 6.458279 5.222656 1.1759124 6.838931 -0.89575684 4.5732937 -2.4035764 1.9047725 0.4958835 1.1674336 2.3463316	17(R),18(S)-EETeTr(1-) is a 17,18-EETeTr(1-) in which the epoxy group has (17R,18S)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(R),18(S)-EETeTr.
9905162	3.704665 6.722692 -3.74173 0.59567964 -1.1883867 -5.947579 -6.6444774 1.6947161 2.810315 8.065253 -0.36279437 -3.3349981 -4.2927747 10.182924 2.7928615 1.5364107 6.2866783 -0.1898196 -11.760726 5.0761642 -5.149198 -11.249411 -6.681602 -1.2128786 -4.871112 4.9200983 0.8562822 9.792233 0.6887661 -5.5875707 1.7891233 -2.422774 0.33229727 5.0277514 10.015009 -1.2672457 -2.0184405 4.8903418 -4.8937607 -2.290769 -4.4616575 3.3892376 7.1565585 -1.1310456 -1.4405758 -4.8829236 1.482755 -0.582809 0.6556209 7.722021 4.871068 -3.792015 8.217693 -1.448567 4.4235554 2.397437 -2.0574331 2.132928 -1.9076147 0.26931936 6.0253844 -4.2437463 -2.2043083 7.1737022 -1.5108485 -4.078844 1.858372 7.5336704 1.0347608 -5.244345 -1.6710331 3.840035 -6.718981 0.15478086 4.006053 -4.4411373 -5.44602 8.900621 3.5134933 4.6304464 -3.9213066 -1.9214405 2.9696906 4.5549846 2.4371183 -4.864185 5.1770287 -4.59788 9.198023 -6.6650257 1.4731632 1.5800008 0.83301044 -0.77430516 -3.1014664 2.43124 -0.67916834 1.5115976 -1.10092 -4.5276227 0.99801445 -5.8237076 -8.290714 -0.7886443 9.29864 2.921608 -2.7623935 -4.170122 -2.183497 5.0086575 -5.285429 -0.69045633 0.86959606 -1.0293659 8.426837 -5.302301 1.961757 1.7073772 6.26235 3.8866818 4.5801773 0.40137407 -5.345433 -2.0478854 6.8573194 -11.23862 10.962148 3.8193789 -6.3484106 6.9114823 5.558301 3.141445 -8.386664 5.253657 12.207102 2.3356125 4.2360115 3.189078 4.0008655 9.462396 -2.2517292 -1.3322543 -1.6070814 3.26926 5.962033 -1.5679191 -4.4283614 6.285658 -7.3400226 1.9462081 3.586041 -0.8488262 -10.012552 0.9609426 -1.6935633 -1.6095432 10.287675 4.320351 6.144086 -5.3662863 -9.689914 1.0621738 -5.1827984 -2.8173792 -0.2051251 -1.5015924 10.3757105 5.7344913 -8.154552 -1.9676414 1.019294 6.180614 2.7220068 1.3611265 -1.68774 -1.5503764 1.7108195 7.397203 -0.07218294 2.7863834 -0.5241952 2.4969156 -7.174631 -2.1719348 2.9194932 -3.7462118 -2.6688483 -0.7396678 2.7347095 2.4440691 3.654523 5.435365 0.5002753 0.7423706 0.020897761 3.3897605 3.0042949 1.9148004 2.2129743 5.165064 2.0437958 -5.345523 2.9518423 6.7913675 3.1998274 1.8882129 0.2058714 -3.827458 1.416334 2.693126 3.020441 1.7463682 -0.18224004 -4.8834705 -1.1051669 3.467864 0.017475188 -2.7288954 -1.8271773 -6.656139 1.9273232 -6.8267307 -1.4584799 2.7785406 -4.885358 -6.6623664 -5.7888703 -0.45100826 0.631757 0.19359547 4.2252803 1.0442898 5.1553683 -0.942595 -1.7555522 0.7909926 7.22041 0.4464639 -3.293862 -7.3445435 -4.2911515 -4.818603 -5.3462095 1.5684141 1.3137906 -0.74546057 0.40362197 0.51263607 -1.751364 -6.8394513 5.225343 4.193604 -3.6806943 5.130942 3.6363668 3.663967 6.9004235 -7.4148955 -3.8281262 0.076927796 -5.1070194 -1.0108119 -4.659185 -0.7738736 -5.4137335 -1.6532111 1.9286921 -4.5724673 4.281584 2.4720473 -0.94638085 -0.85483575 -1.8594828 -0.10980345 5.7252483 0.17990693 0.9947601 -2.8056474 0.342739 -1.7704334 -6.0486584 -3.6025953 1.103886 3.70622 3.8536623 -8.323015 -6.720588 -1.7331629 8.003538 3.3211017 -3.1794553 -4.278989 12.105126 -0.5127082 -1.940428 -10.674295 4.8044515 -4.534371 -0.46742156 7.035421	Monacolin J is a polyketide that is monacolin L bearing an additional hydroxy substituent at position 8. It has a role as an antimicrobial agent, a fungal metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a secondary alcohol, a polyketide, a carbobicyclic compound, a member of 2-pyranones and a member of hexahydronaphthalenes. It derives from a monacolin L.
7269401	3.9158196 2.7784343 2.211114 -3.8232331 -2.8896291 -4.9543114 -2.2469287 1.9340374 -3.052721 2.9424238 6.700042 -1.6857542 2.8281348 -0.54905915 0.33379573 -3.5188365 2.2281344 0.7387563 -4.2629313 2.413523 -2.1971352 -4.077337 -1.7664464 -4.3574862 -3.2702503 0.8963438 4.37268 5.5720215 -2.1778667 -3.8402746 -2.5116012 -2.5107992 -0.71410346 2.200891 5.565517 2.1802185 1.3673406 1.477117 1.6725385 3.357709 -0.32440114 -0.74772966 0.5888989 -0.3895487 -0.6927453 2.9662056 -0.2328117 -1.180507 -2.1427562 -1.5965331 4.3732133 1.149129 0.3871498 2.540565 0.29192248 0.03706403 -1.1748297 0.4675644 0.05317554 -0.7589478 1.3168674 0.39560643 -1.3362594 1.2323287 -0.50370324 1.2375948 2.0879366 0.78583705 3.4758646 -3.8358965 4.084838 0.8130117 -3.8254616 -1.7974145 -3.117448 -1.4860095 -4.7820897 1.473256 1.0966941 2.805857 -2.0249844 -2.4274204 -1.4319441 2.4585674 1.065999 -0.8017152 -4.857445 0.5033541 0.84735566 0.45694026 0.5331219 1.2874302 0.9412627 1.5450715 -2.119934 0.46389627 0.42034006 -1.5791683 -2.493629 0.19688773 2.3882682 -1.8015785 -2.0592353 -1.4674484 -2.0192428 1.4899975 -0.8703834 -2.1255808 1.3805484 0.9929699 -0.49033535 -0.7592369 -3.9040265 -2.2070172 2.3322172 -0.41820368 -1.8144802 2.258492 2.1090553 2.8348353 4.639309 -2.9912984 2.5697289 -1.2163911 1.9762654 -4.629875 3.5168023 3.1567163 -1.033598 1.304253 1.020473 -2.0842636 -3.8681824 2.195028 2.16367 0.09738186 1.3137155 -1.7247337 5.035814 2.2703657 1.3824909 0.22600377 0.54655063 2.345998 2.9120593 -5.641455 -1.4823874 2.8527737 0.7612339 -1.4669447 -1.8439946 0.37615004 -1.8075747 -0.83543706 2.2053044 -1.3902271 -0.37407276 1.4529959 3.3908145 -0.78902215 -4.539859 3.3493896 1.6924101 -1.9353898 2.5896468 -2.8397481 1.6717563 4.5735464 -2.4116414 0.7153374 -0.85152626 4.404705 -0.20517676 2.0471058 -0.8516885 0.58363885 2.805384 1.7050004 0.822446 -1.3575873 3.2949052 -0.9381627 -4.223764 -0.4087348 -0.20961797 -0.8823227 -3.8536124 0.9915464 -1.0335951 1.5595533 3.2391148 4.1625485 1.8242353 -0.13526034 -0.3425461 2.5769002 4.9172535 -0.5760547 1.4641199 0.16465051 -1.0328908 0.79578227 0.74464273 1.8169589 -1.0846158 -1.9124241 2.3418446 -1.4022919 2.517569 -0.4583676 -1.468823 0.8771993 2.138233 -1.3331311 3.671177 -2.2469804 -0.8692539 -3.874928 1.1473578 0.88324213 1.0406212 3.8763661 -3.7364624 1.6128007 -3.088098 1.7022678 -0.50810874 0.4315473 -0.8130512 0.9607612 0.535809 2.3640451 -0.4118014 -0.9925702 0.51269525 -2.2770677 0.7108142 -3.6237488 -2.0734203 -2.62563 0.17811465 -0.66711473 -1.6014407 -2.0375562 0.74770796 1.3279221 -1.012749 2.3728895 -1.3659815 1.4870951 2.661052 1.7529379 -0.55842125 0.43104923 -0.52694625 -1.3387055 3.4896638 -1.083313 -0.6397299 -3.375791 1.789267 -2.8429966 -0.67620486 -1.4461432 -1.5046536 2.5108669 3.3606105 0.5899097 2.3464925 -1.3868982 -1.0988841 -0.39839673 3.259869 3.707816 -0.81820005 2.2890248 1.7311089 1.1829337 -0.8954084 -0.8278265 -3.985762 3.2671459 -2.4991555 -0.37196162 0.49369204 1.3434781 1.4103851 -0.7928425 1.1430695 1.9826201 4.0146694 1.4343538 -0.18169561 -0.47197926 -0.7310957 -0.81583375 -1.1098837 0.83944494 3.2832203 1.8855298	Trans,trans-muconate is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a (2E,4E)-5-carboxypenta-2,4-dienoate.
90659193	-0.23393786 1.3109394 1.2506412 -2.5672755 1.1124011 -5.017801 0.11408439 1.8493457 -4.2778573 4.289102 2.5100307 -5.148191 1.0241337 -1.066757 0.56576395 -1.8192828 -1.1214784 -0.3740907 -5.3410826 1.7466198 -5.996219 -3.8533804 -2.874681 -8.034696 -1.4407098 6.5953274 0.6534985 5.523816 -1.7497199 -5.515901 -2.0456836 -2.4550583 -1.015477 5.3247585 4.6732388 2.1087332 -5.0543127 7.286776 0.41501248 6.5925126 -1.6287689 -5.2786493 -0.1546331 0.98831695 -4.4156547 1.0632046 -0.0022325814 0.42089045 -1.647415 3.435805 3.8660762 0.085253 3.5404267 3.8744283 5.102021 -1.9596455 2.331754 0.36192107 -0.9145825 -1.3449609 -2.7972243 -4.941301 2.4403758 6.5878944 -0.36267138 0.6911251 0.40529948 -0.10462107 -0.5312634 -1.0295691 1.0222766 1.3706237 -4.953472 1.2638534 -2.8696291 -1.3388735 -1.3711387 -0.6864649 0.6501044 0.06328851 -4.107038 -0.4209208 -1.4202843 3.4778905 2.0000954 -1.5813649 0.9821861 3.7970667 2.9313245 0.15555473 0.47144583 3.6834412 0.8658888 0.864374 -1.7219902 -0.2014812 -0.82575834 -1.4745996 2.389972 2.7255037 2.41711 1.88923 -2.0041792 -0.47475085 -2.790012 0.68255925 -0.18869786 1.9752504 0.36889064 5.978448 -3.5111408 0.30062956 -5.177082 -0.6345391 -0.47780818 -1.8187184 0.96983236 1.8923047 3.070875 4.9188533 4.9147754 2.0782886 -2.9295409 -1.2795541 1.513205 -6.1940155 5.9460783 4.9153447 -0.73529106 2.482606 7.0780053 -2.6842253 -4.0281177 4.5210447 2.759158 -0.1451516 0.9457696 0.10151197 7.68103 -0.8114482 -3.8954425 0.014146648 1.272532 4.6736436 6.0002832 -5.5262027 -0.6347965 4.3687 -3.8259404 0.87197626 -0.23780528 -0.3828505 -4.3606734 1.7053864 -1.7830731 -1.2653204 3.6114178 3.2125502 5.9652276 -0.8962403 -6.241812 2.1383152 -3.061584 -4.5724354 2.6415834 -1.9396157 4.2384214 6.283956 -2.935244 3.195113 0.04514353 3.402217 -0.56147814 1.8088167 0.35620567 -3.0517633 7.648447 4.119446 -6.3687525 -7.250757 3.516684 -0.32264626 -2.8755672 0.61135286 3.9680674 1.1443822 -3.9302137 0.7607606 3.116987 4.1981926 4.318456 6.688631 -0.55376107 -1.4133658 -2.278717 1.384108 0.8948488 2.4941487 2.4260478 -0.8983382 -3.6546812 -2.2486172 2.388246 3.1338384 -0.6767495 -3.8857427 2.015646 1.2394215 0.82329786 0.9539148 -2.3521543 1.5403745 2.8169012 -2.5900397 3.9464202 0.78662467 -5.397863 0.20911025 3.5159009 -1.2396106 -1.4705912 1.796757 -2.5863676 3.2018828 -10.196059 -0.38830197 -0.8459147 0.19170883 -2.905419 2.847679 0.9229161 2.5492966 -4.4178042 -2.397857 1.6708579 1.3598025 4.3814893 -1.0453721 -0.29542714 0.9232346 1.0497106 1.1910262 1.4976915 -1.8362429 0.6856374 -1.0507488 2.4176261 -1.3118705 -3.3842635 2.070072 4.224379 -0.19345467 -1.1053592 4.2693744 -0.670185 -1.0505323 4.630693 -5.4877663 -1.5940604 -0.692673 2.5927503 -3.065925 -1.2174522 -3.1647763 2.181357 2.01519 4.264845 -1.7868875 6.6873116 -0.73019964 -2.519211 -1.167602 3.9526777 3.9661086 4.2282066 1.9206021 -0.6942516 -2.3065617 0.80980873 -4.515429 -3.505252 -2.3520815 -2.6463494 -0.4602605 4.9240775 1.5410883 1.6329045 -0.2413218 3.3409226 2.3233929 7.163846 1.2055156 2.4447336 -2.1409569 -0.08313437 -4.129794 1.6248444 1.7673918 5.80677 0.54099536	N,N-dihydroxy-L-tetrahomomethioninate is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytetrahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-tetrahomomethionine.
24778624	6.7847905 11.523886 4.6530347 -11.607478 5.693436 -10.660425 -6.3553953 9.237134 -9.824979 8.348325 16.437489 -13.489749 4.901587 0.111637205 -0.91183245 -9.093325 -0.1995045 10.797848 -21.922016 1.1582016 -8.109205 -7.9445863 -0.1807816 -19.53558 -9.355176 12.651576 -0.3616358 19.535185 -11.350286 -13.498243 0.3937164 -10.448929 -4.701486 9.7461 17.259777 12.200192 -6.409483 26.708254 -2.2681448 11.579513 -4.598819 -14.5315695 -4.2693276 -7.3696275 -20.332863 2.5201724 0.21009293 3.7888372 -1.9650913 7.677767 16.929222 5.097998 13.444777 7.924644 11.43331 -14.365125 1.4925532 -2.6236806 -2.6051474 -8.391834 -1.426998 -19.724209 3.216277 22.96261 8.469737 3.4492805 1.6474824 -4.061724 10.713568 -7.639399 0.6958592 -0.5789603 -11.159329 10.655044 -2.6439395 4.1337605 -8.686915 12.430389 4.640737 6.378768 -10.712353 -1.8835461 0.36835974 12.986562 2.718955 -0.6172022 7.8116026 7.0839114 23.574242 -11.640112 1.9935509 9.808337 13.61058 -3.7746859 -3.4434016 0.0040020645 7.728412 -0.8543188 11.339348 12.051025 10.843961 7.9585896 -8.142628 -1.4480877 -20.065502 7.8887725 3.0194938 -3.5205576 8.577701 19.955275 -11.220353 5.6058803 -19.386724 -3.966631 5.1411695 6.508318 -6.508288 7.7105994 11.627214 15.3892565 24.652987 3.3590987 -10.446273 -0.02601039 10.12678 -36.20762 19.39005 25.136536 1.0599481 17.818205 20.733942 -13.652058 -9.676672 8.915785 15.291626 -2.2097096 9.168756 4.8751283 26.457876 3.9737287 -11.406028 2.3222897 0.5643083 8.182704 22.970442 -28.969696 -5.617591 22.941505 -17.180468 1.7665279 6.3071003 0.4637947 -18.76459 3.7966177 -9.139742 8.440864 8.62105 21.354006 30.417547 -3.9134939 -19.80243 8.509376 -11.786397 -13.825042 16.977345 -0.78579456 10.543217 19.734367 -10.755892 14.577719 11.823528 19.581043 -1.2629584 4.386029 -3.8773775 -0.9430115 30.059223 8.948802 -18.559933 -21.123224 2.4403865 4.481702 -10.021036 -2.6300843 13.7402525 7.64385 -6.887932 2.6354043 7.8712673 14.295198 7.2068057 26.920528 -2.2567647 -3.01493 0.23123835 2.2086225 4.7504244 12.242912 7.4783072 4.18858 -13.134681 -1.9070665 6.3969493 5.646363 7.068286 -9.134211 1.6975741 -1.5762978 3.4009202 3.6062582 -9.78865 -1.5752617 8.2217 -16.274645 -1.2227604 -0.7073285 -7.992059 -2.2935455 19.815672 -5.707662 -7.0097475 13.153537 -11.61686 7.687891 -32.65714 2.1682363 -11.746925 -0.42051223 -8.696924 10.852558 6.423912 7.012146 -8.615597 -12.180193 5.1083536 1.8342805 23.268559 -2.4453058 -11.863376 -2.0478232 -1.757645 -2.4675083 6.785533 -6.9829392 6.3890057 5.5742173 2.0734212 -1.917656 -5.370046 15.657358 10.26367 2.0996196 -0.07360196 1.438973 4.162793 -4.8795652 12.0633 -13.1362915 -12.481366 -9.311222 7.0801177 -10.649773 -2.0367901 -10.482163 14.857984 0.1567881 2.9652333 -10.731087 14.335675 -6.7761083 -10.174029 -4.612054 6.277518 3.7891052 4.89116 23.267677 -5.821273 -9.396364 13.51081 -7.930883 -6.946666 -1.2541105 -8.97117 -1.9435958 15.819342 8.685338 5.9579034 -6.9839725 10.802761 8.709006 16.6273 6.2687173 12.195768 -3.8397424 10.995574 -12.473401 3.703002 4.114282 6.93106 10.20534	1-tetradecanoyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:2 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (9Z,12Z)-octadecadienoyl respectively. It is a phosphatidylcholine 32:2 and a tetradecanoate ester. It derives from a linoleic acid.
91819816	8.3068 20.471592 6.665315 -8.823646 4.6876483 -26.529146 -4.1238694 16.551136 5.7479587 13.345447 16.540304 -13.990356 -2.1545458 6.5270343 4.4554033 -11.831725 4.880139 -1.8094573 -31.044165 13.047678 -23.5105 -20.085056 -19.673445 -16.925915 -17.354004 8.050089 5.8708935 16.88508 -8.324611 -16.61152 -2.638325 -4.1835227 2.2999914 16.478628 19.002062 8.422515 4.1099954 18.549 -0.6574209 7.967297 -14.476614 -0.7067232 -3.144178 -7.6828446 -17.62425 2.5565464 7.894455 -0.0362446 -5.3719993 7.4897256 23.420605 -1.177423 13.807539 11.451368 19.471386 -4.42456 4.357573 -2.436247 -9.583744 -11.16586 5.9309893 -11.743143 9.7188635 12.225712 -3.7494955 -0.22473297 9.350365 1.3766286 5.432569 1.5227816 1.4742266 9.052101 -20.314571 6.132105 -3.863722 1.3944589 -19.258886 5.6521482 5.9977727 6.6080766 -9.073019 -12.893321 -2.1830995 6.563091 3.068103 -3.5885727 12.430643 10.936415 14.936314 -7.1450796 -4.45753 -0.68910974 4.5407662 3.9500694 -8.485405 2.1128087 15.114919 -1.9806734 3.79534 2.820846 10.080837 8.292299 -11.181366 -3.548199 -3.1696446 -4.4858212 -1.1242342 -2.393897 7.364011 21.36326 -19.100283 -6.158977 -12.155566 -1.3163905 16.008955 -0.27804923 -2.0075176 -0.48248813 14.323694 12.920336 19.93871 -3.238327 -25.89798 -1.5324183 10.877897 -22.43649 28.64175 17.291725 -1.9729307 19.215652 13.518945 0.46505708 -18.002808 18.02949 24.635107 2.3454938 7.5137773 -1.3857291 28.726921 14.111305 -0.71205175 -6.5995545 3.9245958 18.392323 27.830517 -23.33392 -3.416755 25.650824 -20.50047 3.1709743 14.430099 1.8583585 -23.849043 0.49308187 -4.057526 4.468472 19.633541 20.195034 21.963472 -9.91795 -15.219997 3.5128777 -19.856194 -11.8897705 8.599018 -14.0293865 27.825485 10.917566 -19.430662 -0.49210602 6.17193 12.755889 11.175494 -7.0933127 1.4316883 -7.8324685 24.468357 12.038016 1.1389537 -8.396603 3.3004575 -0.9630094 -8.540227 -1.675716 11.648675 0.2367034 -3.8293254 -1.9036472 4.280623 1.1195486 16.06603 14.574887 2.20862 -3.554998 -9.217114 4.699486 3.4758918 -2.8384948 -3.7731192 -3.3569179 -10.655391 -10.368765 11.888178 18.762691 2.264537 3.6168852 3.436231 -1.2237146 14.65659 14.75306 3.3914692 2.0909615 -1.1839163 4.1909065 -0.044396646 10.394303 -6.510586 5.9778295 13.567914 0.35952592 -2.3021483 -8.02501 -9.253856 8.354805 -18.033857 -11.641907 -3.1993146 1.307091 -0.44912028 -1.5765871 -1.5873619 13.668453 -6.7153816 -6.8123493 3.5323267 1.4930887 18.923893 -5.5217004 -1.7080457 -4.5829954 8.830321 0.48199332 -1.8197773 -7.7476277 14.413085 -2.3809278 2.5775003 -5.1713214 -3.9759161 -1.1139047 15.3191185 8.2157545 5.22761 0.94541425 -3.5169878 8.185126 6.0298624 -19.598713 -3.7018032 -3.7348554 0.26858857 -8.961665 -1.7063216 -3.3447895 6.682752 -2.934903 5.549534 4.254986 11.162916 -7.8212185 0.122348905 7.3936043 15.560244 0.87264854 24.227276 4.678147 0.56664914 -13.727079 -1.2262394 3.3097773 2.1998434 -7.2069917 -9.06577 0.027106851 15.234632 -9.420402 -0.76278 -7.5697055 8.468669 -5.34008 19.626682 0.9442486 15.909971 -7.9955297 2.7192755 -18.232409 -4.0793343 8.932682 8.396132 7.641193	(R)-2-hydroxyglutaryl-CoA(5-) is a 2-hydroxyglutaryl-CoA(5-) that results from the removal of all five protons from the phosphate and carboxylic acid groups of (R)-2-hydroxyglutaryl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxyglutaryl-CoA.
86583511	6.423889 12.875968 -2.7535412 -0.14429009 -1.1130056 -12.931047 0.465321 8.944459 11.146902 3.7192092 6.891363 -7.1246424 -3.259606 15.376137 0.79393166 -3.7811496 6.6742315 0.38329855 -21.578098 10.264023 -8.916035 -13.297315 -10.942744 -2.8861578 -9.210766 -0.15256326 -0.89473665 11.6564 -2.6281052 -8.746724 -0.17337115 -1.2882658 3.3364074 8.959726 14.059271 2.9137855 1.3628237 7.718076 -5.704163 -3.1954415 -5.4550233 6.112705 1.5015557 -7.218859 -6.1967564 0.17688861 4.65511 -0.6903641 0.7092755 2.8855376 12.196002 -6.2640557 6.810805 5.396286 8.138284 -3.5609856 -3.6393697 -4.1056595 -9.5467825 -2.0717287 2.5937798 -0.9264813 0.8011302 7.315781 -4.00163 0.11504542 3.9729059 7.4078217 4.7165947 -2.9442415 1.6302478 4.113992 -10.3689785 2.6513088 0.821741 -3.050436 -14.02075 9.149548 6.635864 6.5854397 -5.6993504 -8.810638 1.5433043 3.1647465 -2.2764924 -2.6561148 9.729206 2.4385707 9.7881 -8.534142 -2.9525716 1.8116628 1.4303943 0.9643732 -8.536683 3.471487 8.7243395 -0.7311192 3.8119874 -1.9802971 3.4526849 -2.320387 -12.981033 -1.5641578 6.5915403 0.015013173 1.3022732 -6.8671637 0.43182603 10.045774 -9.755431 -2.571926 -0.70459193 -1.2123005 13.393296 -2.0689306 0.2057603 -2.9005706 9.5793705 5.960343 10.16496 -0.39435932 -16.542013 -3.4779105 8.933551 -16.451324 16.967138 7.2350616 -2.0503938 11.242974 6.550663 1.641767 -15.205139 11.264248 20.396109 2.86831 13.035439 2.5984147 10.513982 16.161346 0.838589 -4.2670836 -2.9174595 6.816475 16.846777 -4.664871 -3.110176 16.932533 -10.869281 -0.40359184 8.8186455 3.8124144 -20.211199 -2.4042568 -1.8745211 1.6260506 13.9553795 9.414996 7.3895636 -7.0119615 -9.077076 2.07487 -17.488165 -2.3635502 3.6730964 -9.279823 18.858204 7.714728 -12.907531 -4.453555 5.4627237 7.7718315 8.2326975 -5.357796 -2.5567245 -4.596598 12.717871 7.8413525 6.4793377 5.5821733 -3.437633 2.520438 -6.5501013 -1.8876797 3.0447454 -5.130625 -0.7826768 -0.5866546 1.5086892 -3.167969 5.499089 7.6632957 2.2893085 -0.050693095 -5.092856 4.132798 2.3089552 -4.374906 -5.3646626 2.384345 -4.3560925 -8.353557 5.3744135 11.357024 7.768799 6.163622 0.56339014 -4.733299 5.5428615 8.102779 3.9147387 0.79234105 -3.8102005 3.1999214 -2.9775631 4.145407 2.130639 3.6663744 2.4144518 -3.0349698 -3.9587274 -8.900745 -3.9280138 2.9673789 -6.820444 -10.069567 -3.184861 -4.8091407 1.2435555 -4.937649 1.4277709 6.335542 2.9613547 0.3265158 -3.7119539 -1.0764862 8.455998 -2.4009287 -3.2223673 -5.5646396 1.1358159 -7.4513164 -6.131453 -3.164823 6.4732537 -1.8595542 4.1901555 -0.8525274 -0.28821284 -3.4054465 5.632428 5.496628 1.0342375 1.761711 0.18728815 6.884683 1.757853 -12.430312 -2.3717482 -0.077027716 -3.0614767 -2.903412 -3.7263672 0.24782401 -1.12971 -3.4697032 1.5935683 0.07991597 2.7758238 -0.6188145 3.7774289 1.8835326 4.640728 -2.636242 12.063678 4.508402 3.9040608 -7.2594485 1.0646745 1.7019844 -1.3040544 -8.904828 -6.7945952 3.5126626 5.814302 -10.805826 -3.762488 -4.726298 8.345462 0.73729444 0.18719485 -4.3416204 14.87046 -5.478107 1.1058202 -10.002807 -4.0763745 0.6985488 1.0605506 7.580058	DTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose.
70679030	-3.252851 9.071809 3.609786 0.7935333 1.1839886 -27.121569 2.5307522 -0.63723874 15.676978 5.0333033 0.054046594 -7.5758986 -13.274652 11.861398 8.332057 -3.8033164 5.92924 -10.017928 -32.607662 14.79151 -9.165454 -18.502394 -12.516572 -5.876017 -11.771818 2.5998747 0.95585 8.039487 0.4591024 -6.460814 1.5126792 -1.2069423 3.1451485 12.055841 21.401493 0.17260683 -6.8765984 13.148464 1.2431825 -1.5191659 -14.365528 4.6835093 -1.9208901 2.3319485 -4.5851755 -0.09071663 0.22975194 6.2389097 -1.5159225 26.73142 8.037532 -2.3146188 13.380313 1.5181632 17.613604 2.7321022 -7.444182 11.981889 -5.254636 -2.5599456 5.8785925 -8.994952 -0.18119179 6.983116 -8.83599 -0.5026262 4.935232 5.987089 -0.50927407 -9.72416 1.9072907 3.9908278 -10.306717 6.0246654 0.76542485 -9.099956 -21.412594 16.351412 0.29879582 5.273192 -9.03602 -9.142892 -5.9991117 4.156671 5.1690664 -2.4998784 8.806205 3.2358341 9.329341 -4.510456 -1.4894379 -1.712223 -2.3270364 3.2940047 -1.4383779 -5.7166615 12.528579 2.351595 0.97870624 -3.7892 8.712496 -0.9941496 -17.460941 1.0415796 12.580286 5.84246 -1.110178 0.8321429 2.3609602 4.387541 -12.003096 7.9600396 6.733928 -3.6688492 17.471378 -10.5824175 -4.40426 6.5051928 11.839144 11.201574 12.96377 3.7590349 -15.159427 -7.031571 7.908663 -23.826368 20.570969 7.983168 -15.828608 9.671748 -0.1758173 2.9569776 -13.107996 19.532024 25.775713 5.7706337 9.276758 -4.9700603 16.034773 16.774872 -11.058672 0.10893942 4.2965436 2.8124728 27.75465 -5.988012 -11.178681 19.078579 -14.603023 2.1797848 12.81549 3.0959039 -8.852115 2.6196933 -0.82804155 8.300772 22.12931 10.03748 22.669834 -5.1661034 -20.538052 2.4156747 -10.8260145 1.5214045 6.403524 -3.1005492 34.685993 8.495039 -13.093471 -1.7663902 12.100776 14.812613 9.7538185 -2.7256129 -4.080327 2.858182 15.015429 14.742382 -2.8396318 -0.96602476 -14.145484 5.4802127 -12.837909 -0.34797168 1.8399117 -3.6650674 4.6214943 -9.866276 4.123029 -1.7635553 8.364726 8.062969 4.4696894 9.65647 1.7361445 7.0595694 3.3930762 1.4816496 1.5103633 1.8356229 0.35552177 -3.6430702 8.7184 16.83514 7.8479176 0.82936275 -4.2329054 0.95462257 0.01817859 11.24961 1.4938967 -3.162104 -10.757633 -4.444638 -6.0436983 9.853545 -0.9307756 -0.27378905 3.9821403 -8.741263 -4.771844 -3.2011976 -1.2255807 11.536016 -4.057069 -14.004659 -11.959443 4.022394 7.7772093 4.8388867 1.3151872 5.3930655 4.841645 3.6460125 -4.0984282 0.8127354 15.271469 -0.6452416 -18.25676 -8.149709 -5.4498687 -3.3243415 -2.0967817 -0.72663766 9.640991 3.8528955 4.1244917 -10.336444 -3.3694382 -4.448228 3.424858 5.0102053 -7.7503853 7.9139047 7.2997847 10.934609 -0.3161241 -18.300001 -8.164019 5.375713 -9.321149 -6.577543 4.0222015 -0.3702128 2.0907402 -6.275542 8.800861 5.9415483 10.140081 0.47667512 1.355175 -0.87365174 0.39863694 2.291179 19.99193 16.722517 -1.1954852 -8.978854 9.785322 6.2381415 -0.1440658 -5.5696335 1.3891006 2.5205457 13.619923 -12.096527 -5.8837457 -6.743646 16.646498 5.328163 5.687438 -8.704198 22.156467 -2.5491295 4.217728 -16.69428 -3.2546043 -5.4819164 10.75317 4.758856	Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp6S is a trisaccharide derivative that consists of 6-sulfated D-glucose having an alpha-L-fucosyl residue attached at position 3 and a beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a trisaccharide derivative and an oligosaccharide sulfate.
10461	0.47153926 2.4443257 0.74445564 -0.3129841 2.5829854 -1.0222907 -2.0605268 -0.16285087 -2.4926877 2.1962044 2.982397 -1.0777283 -0.286173 -0.9033563 0.3648188 -0.037159055 -0.039131116 -0.8053067 -2.9463782 1.83307 -2.4540386 -1.9633533 -2.929902 -3.5072308 -0.7907777 3.6395037 -0.5354022 3.9929094 0.593382 -2.1948967 -2.1296191 -2.316075 1.0196877 3.2120922 1.3468724 1.358478 -1.7904241 3.9415357 0.53376 1.3201103 -1.5143309 -3.438741 1.5973616 -0.00568429 -1.3845265 -0.7495941 0.8836021 -1.8800762 -1.202154 0.8018784 1.0936942 -0.23700643 3.4140608 1.6498777 3.4037793 0.44795167 -0.3889347 0.071203455 -1.2710223 -0.8518053 -1.1874136 -1.7006204 1.6899685 4.3383694 0.35942233 0.9207749 0.31914693 0.1004051 -0.81813383 0.9209864 -0.14825678 1.8012395 -0.33603948 -0.15294084 -0.48874134 -0.06491176 1.1577123 0.7211975 0.73074424 -0.36644033 -0.7677752 0.26383248 0.14835359 0.6477913 0.47506046 -1.9560108 -0.0042155236 1.9442519 2.6610818 0.34859252 0.36736628 2.0898035 0.96995044 0.9068571 -2.2790632 -0.16636129 -1.6145828 -0.075764544 1.0695896 1.2634473 1.6310356 1.8747832 -0.89107966 -0.3468598 -1.5208689 0.16249138 0.65534914 0.51063526 -0.020409122 3.8587484 -0.8453246 -2.095872 -2.2813632 -0.24136809 -1.8028381 -0.67974985 0.069320336 0.6320078 -0.64730585 1.7727163 0.92051756 -0.3374205 -1.7036326 -0.20181449 0.6827887 -2.635315 3.0888543 0.2518489 0.18754382 1.8980873 2.944299 -2.0994854 -1.65486 5.0343304 0.9375252 1.5822936 0.8663852 0.79677546 2.8743093 0.16485107 0.52520823 1.0975718 0.719041 1.0645461 1.4263086 -2.8687305 -0.98392665 3.5271103 -2.4343123 0.22600657 -0.079065874 0.62921596 0.2608801 -0.65925616 -1.0496657 0.06681283 1.6118498 0.38845146 1.20222 -1.0691075 -2.5456524 0.30030394 -1.9852002 -3.0467818 0.3015042 -0.8208109 2.7223392 2.8122187 -3.2526548 1.6362355 -0.6820677 -0.05831194 1.0459827 -0.5671233 1.1853982 -2.710068 2.93752 -0.5999347 -2.59154 -1.9219049 1.2086209 1.2799685 -1.2641565 -0.96680236 1.8307147 2.285775 -2.1420176 0.0021676868 0.37257245 0.64537966 2.2100275 1.9953214 -0.6163518 -0.36446458 -2.0384474 0.32353854 0.66046244 0.3709671 0.6117349 -0.78126836 -1.5984769 -3.034362 0.9455646 1.5311558 0.12931144 -0.7806166 -0.17230818 0.7947947 -0.5249691 -0.26406935 -3.1715798 1.4771951 2.9475799 -3.078149 2.9063435 -0.52380073 -2.7695343 -1.8065928 0.3008131 1.0453858 0.82595 0.5345956 -1.2177817 1.2195153 -3.430941 -0.11599408 0.039016932 -2.5325553 0.10996151 -0.388982 1.6761243 0.3517769 -0.56253916 -0.4740046 0.25726497 1.8077052 3.0179665 0.1674893 -1.2138114 2.0591726 1.2671716 0.8447312 0.44308138 1.0359188 -1.2248608 -1.9066149 2.7452526 -0.57516134 -2.6745136 -0.3551118 2.3331895 -0.1210634 0.19271654 -0.3717522 -0.7224726 -2.1288626 2.6595712 -1.4104294 -0.93603235 -1.2524831 2.2578712 -0.5904003 -0.90943813 -1.0100929 1.5095489 -0.6544663 1.5728374 -1.1835754 3.1131196 -0.58313686 -1.6375998 -1.0605831 3.2735147 1.8183794 4.163423 -0.5342598 -1.0403886 -1.1693479 -0.848377 -1.6282574 -1.3774053 -2.3435748 -0.8201957 0.43658605 1.6758596 1.714329 1.0487338 -0.47940207 0.8626889 0.22693333 2.342786 2.3292942 0.58707815 -1.7062805 3.3813026 -0.3071512 1.7410743 2.322396 0.80862314 0.19601943	Bis(2-chloroethyl) sulfide is an ethyl sulfide that is diethyl sulfide in which a hydrogen from each of the terminal methyl groups is replaced by a chlorine. It is a powerful vesicant regulated under the Chemical Weapons Convention. It has a role as an alkylating agent, a vesicant and a carcinogenic agent. It is an organochlorine compound and an ethyl sulfide.
57339315	-0.79216963 5.899069 1.9205619 -0.3418727 -0.05853726 -14.071516 -0.40195513 -0.26974952 4.827893 4.9608154 2.5900548 -4.03418 -7.869536 5.6082907 3.6751344 -0.042865902 3.5842924 -3.9170713 -15.336217 8.163191 -6.9884586 -10.030239 -8.778373 -2.6520796 -6.6925545 4.8369074 2.0624838 5.1279263 2.3158076 -3.0543976 1.6955292 -2.247764 1.1671965 7.718199 15.801897 -1.0185055 -3.2392237 6.3777485 0.5630747 -1.5488721 -8.09423 -2.0273385 -1.2513003 1.8099592 -1.9960607 0.8499489 0.633226 3.5512319 -1.5435623 14.794234 7.6601353 -4.176837 8.866167 -0.35189402 10.284468 -0.09955457 -5.4844017 5.785467 -4.4763136 -0.1084171 3.5075681 -4.395796 -0.85979605 5.84151 -5.7292714 -0.7079118 1.6796798 4.211953 0.10507825 -6.9435663 0.21322994 3.8503852 -6.917606 1.6456296 0.10194107 -4.4816613 -13.3968 8.3164215 0.29246143 3.7955186 -7.9509735 -6.2447433 -1.725803 4.3897753 2.75523 -4.4352407 6.86193 -0.44934887 4.9632645 -1.248459 1.416247 1.055691 -0.97218597 1.308076 -4.9094305 -2.6513386 3.3915024 1.3164083 0.3577359 -6.087842 7.1571207 -1.4121354 -10.129251 -0.9249756 10.411679 2.0749187 -0.9173273 -0.7452686 0.78412104 1.9620287 -6.608787 2.4668908 3.1954725 0.9133514 12.965448 -8.162822 -1.4152473 3.3361528 9.811946 4.490442 8.361126 2.0872834 -9.108788 -2.5165002 4.9253364 -14.451566 12.9638195 4.9920483 -10.420306 3.1920516 0.96464074 3.9651134 -8.466775 9.622698 14.17879 2.5883915 6.6260743 -4.3057494 9.006293 9.417763 -3.419184 -0.74647266 4.0568304 4.327428 13.150016 -1.1495843 -3.3544734 11.3345 -8.719654 0.9641817 6.462987 5.23401 -7.731643 -0.6004891 0.95310986 3.3308995 13.94417 5.081997 10.733593 -3.0030735 -12.668891 2.5366395 -3.989444 0.89377797 3.4783518 -3.536859 16.783232 5.2428045 -9.770291 -0.3786493 4.0184717 8.454147 4.280634 -2.6954975 -0.9535372 0.53095233 6.382927 7.179605 0.44215143 -1.4003298 -7.4073234 2.683775 -6.511565 -1.081907 0.21516132 -5.5473013 1.7328548 -7.722814 4.8196263 0.45091417 3.8640504 5.9907703 1.1660452 4.6364055 -2.572434 6.3018484 1.4007919 -0.088028505 2.997408 4.1868043 0.34530783 -0.28483546 4.632109 7.9196687 5.0912037 0.44071683 -0.7474531 1.0467526 0.6153446 6.068229 1.6676672 -1.2972019 -4.7749476 -3.5944424 -3.8770895 4.0186763 0.9240343 0.06428076 1.8384734 -5.8871717 -1.3280445 -1.3314121 1.5956746 6.2296567 -1.5977924 -8.185003 -9.506902 -0.23256752 0.09764838 4.9787364 -0.35637647 0.7280935 2.3712163 4.476269 0.083681844 -0.5106111 6.832131 -1.1273298 -6.866282 -2.8727994 -2.5307856 -2.7683322 -1.9876895 -1.6670251 4.28351 0.3882549 -3.463109 -3.0328295 -3.9032407 -1.9616952 3.0425968 0.95254034 -3.6554904 7.614434 7.123822 6.5172157 0.16957723 -14.573849 -1.3493012 5.5066285 -4.7564282 -1.8940787 1.0248877 -3.4697115 0.9494097 -1.7171384 6.179585 3.6116552 8.189549 1.429951 -1.1734829 -0.243496 -0.7483708 -1.370914 9.697496 6.852208 1.1289816 -5.0795703 3.6405745 2.889917 0.41571707 -2.897119 -0.24295065 1.056007 6.8371716 -8.079627 -6.318061 -3.0246708 8.272378 4.1166687 0.56069005 -6.2590585 11.602888 -1.7270532 0.20503874 -10.932839 -1.4689231 -5.0251746 5.8166065 1.6175421	6'-oxoparomamine(3+) is an ammonium ion resulting from the protonation of all three amino groups of 6'-oxoparomamine. The major species at pH 7.3. It is a conjugate acid of a 6'-oxoparomamine.
15385440	-2.9866714 5.9310246 0.5977149 -4.2531195 0.15266961 -18.58869 -5.07823 1.8062016 5.064873 2.2128172 9.139373 -11.4939575 -1.9109604 16.195269 12.112112 0.6779559 9.0083885 -2.8543324 -24.75587 9.509525 -5.0406313 -14.295225 -1.0714359 -9.710698 -1.233077 0.42135555 0.57506347 12.585185 -2.225563 -4.135175 0.50210863 -1.6579732 6.349647 7.533321 6.9921274 3.628949 -1.8232647 6.5255904 3.3130245 -3.1965208 -6.9649487 3.6791954 -2.4435573 -9.320381 3.1918552 -1.5188595 8.405429 -2.1516888 3.493855 18.646946 9.926768 -0.8466628 6.7411427 5.6547503 5.0502357 4.0233335 -10.48508 0.30498126 -4.2196875 -2.274458 -3.144892 -7.383789 -2.5647857 4.834108 -3.0524442 -2.412903 3.9671886 3.3176632 -2.414128 2.5311255 6.8968186 0.5001595 -5.163435 3.552294 -3.840665 -7.688212 -15.921329 17.482819 9.862355 8.895996 -2.2752051 -8.5099745 -3.1561365 1.2103908 4.0738754 -2.511892 2.5251873 -2.1648164 15.6750145 -6.6468234 -1.6581097 -9.095385 -1.1295348 1.00591 2.750406 -0.09957883 7.298769 2.1971624 -5.79433 -0.7891812 6.4284487 -10.141711 -15.354611 -3.339102 9.307665 2.4391005 -1.7840456 -3.8055804 4.474387 -1.9069898 -8.410632 0.51094574 -1.6274569 -1.0540257 15.781024 -9.305713 -0.9269489 0.38043842 7.8503585 12.067646 9.661568 0.8373695 -10.59112 -5.0613103 11.15587 -16.404428 11.189915 11.51229 -11.364356 5.355308 1.417147 3.0095637 -14.889014 4.2848606 22.658821 10.351514 -0.058336556 -6.7748694 12.878557 14.803716 -8.091594 -3.0389633 -2.176831 6.9142327 21.417727 -13.558677 -5.0319824 5.840508 -12.100959 2.3028593 13.909976 -1.2255923 -21.468649 4.803965 -4.5673065 8.624149 15.221229 5.6188173 6.6683574 -11.365795 -11.371897 2.0144072 -3.74526 -4.9928784 12.455614 -5.228022 24.278902 8.097093 -5.739969 -5.397204 3.384622 8.723712 11.482679 -3.3740633 1.1352652 0.6688307 10.758105 6.855278 -6.25641 3.8220391 -0.4801363 -2.5448165 -16.549715 -4.319202 5.5655026 -4.4076858 -5.05814 0.64666533 -0.6126914 2.3835769 8.314168 2.4055014 3.2568197 4.0438724 -7.799337 2.1707344 6.298521 -2.6190584 -1.5693054 -2.412976 2.8061767 -10.152651 5.6857743 7.3597126 -0.20035672 -2.246613 -3.3436813 -0.73398083 5.4226933 5.9310484 -1.2171031 6.0555086 -3.8927836 -2.7687137 2.4754992 4.18282 -2.295884 5.0667152 2.5887442 -6.219165 1.5209928 -8.261967 -6.477028 2.6900218 -7.874298 -5.6318893 3.6584413 -2.0569916 3.4204488 -4.69895 6.0815372 11.161165 4.2755885 -1.7062508 -6.3556676 0.57009083 2.1038468 1.5775979 -5.8937364 -6.481294 -0.10415948 -7.1606703 -5.9563675 0.1341483 6.9058056 -0.71952355 3.0388846 -3.7079926 -2.6127264 1.3926804 1.7264278 8.935217 0.75505525 4.878234 -1.6490986 2.9321265 1.9009985 -13.253458 -0.4409169 -4.4144945 -2.9080098 -8.814891 -4.157395 3.9398184 -8.637833 -0.30944163 2.0756185 3.0413465 3.6361568 5.160303 4.495099 -3.6325011 -0.38264433 15.240318 15.426288 3.7558842 4.158392 3.1600494 6.574203 2.171308 -9.143727 -8.801562 -4.690085 5.922756 11.465775 -10.001066 3.1137304 -3.8086808 12.890645 3.9718325 2.8801906 -1.0906734 14.750858 -2.6158578 4.8350344 -11.328106 2.890906 -6.4142795 6.753929 5.014891	Delphinidin 3-O-(6-O-acetyl-beta-D-glucoside) is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin.
21597398	-0.7862161 4.5734453 0.41513547 -6.5848794 2.5288193 -12.040223 -2.8021042 5.415032 -2.877665 2.664674 3.843192 -6.21675 0.11831749 -1.0915825 0.8092197 -3.5557835 0.41240972 0.5916078 -9.58119 4.6410747 -7.4738636 -5.7762656 -3.9529436 -10.231603 -0.58843565 2.9553912 2.4655166 5.395552 -4.5387545 -4.5122247 -0.37148476 -2.6456163 2.442141 5.920558 2.6905227 4.9121323 -0.4681417 5.6766977 1.1646994 6.221594 -4.251238 0.60353804 0.13073742 -1.6351268 -6.507591 -2.3138626 2.160805 1.5128577 -2.4931688 8.365965 4.9764266 2.2952585 2.249069 4.611795 3.8285756 -1.4921848 0.83453083 -0.690986 -1.8605467 -1.8496429 -1.9590367 -1.9428279 3.889454 2.750691 -3.6722565 2.473552 2.977528 2.1184192 -0.30606908 1.9800195 1.0636723 4.335803 -5.7450743 2.39341 -3.4050028 -3.4134836 -7.052579 3.6143186 3.3151762 6.8364553 -6.0872593 -6.3011684 -2.1691418 4.4373193 4.0528545 -3.1032705 1.7583385 3.0815232 7.6706777 -1.7507734 -0.7010456 -0.7372766 -2.2462423 4.5859413 -1.0190845 -1.73995 1.4057606 -0.60316133 -4.0661874 1.6322068 2.1824203 -0.13927986 -6.63959 -2.7199943 2.8554237 0.39605382 -1.2941831 -3.243103 0.93981004 5.4426665 -6.696948 -2.8726459 -4.4467597 -0.27213952 5.7477694 -5.711401 2.4447532 3.607543 3.126483 7.643231 4.2822566 0.4039694 -6.8327136 -2.3344376 7.166303 -9.98382 9.159643 9.320089 -1.6398513 4.5663548 8.758217 0.17433207 -6.9544663 7.3285007 9.39283 0.8510062 -0.91751087 -1.2766285 11.23938 3.4999332 -1.7989774 -2.7639244 2.3663504 7.029394 12.096707 -11.78866 -3.09882 7.681954 -9.9635105 1.6923857 7.4953737 -1.8664209 -5.1394777 1.8661003 -3.293277 2.075659 9.393159 3.6295204 7.039904 -5.816033 -9.919609 -0.8522147 -5.065913 -5.7879987 5.8340216 -5.2563586 15.283881 5.8342953 -6.146806 -1.6506331 -0.4370188 4.0214305 4.6066933 -0.47655612 0.18472081 -4.067099 11.490834 6.785755 -11.045103 -7.3773365 6.1803412 -0.9014826 -7.92455 0.8865573 6.213862 2.716491 -3.093185 -0.75246906 1.4825573 3.9338806 9.577846 3.9028928 0.9801716 -1.2932711 -5.4123178 1.3246903 3.611778 2.8163426 1.3049183 -1.7903273 -4.27271 -7.9867296 3.2416239 7.154939 -0.11060995 -2.1852872 2.788628 2.7190685 3.901141 4.682892 -0.6226784 2.607595 1.3466983 -2.7876742 3.5357144 4.3237247 -6.944105 -0.6519676 2.1836886 -1.7266093 0.47897023 -1.4117033 -6.6042943 2.254434 -9.18039 -0.6966231 -0.55406094 0.96093845 -3.541916 2.0184047 -0.5607069 5.7761235 -4.2300196 -3.1039839 0.10953285 3.7974792 3.9663997 0.6720189 -1.2569333 0.2994418 2.0050604 -1.4640988 -1.8583677 0.3801093 2.364866 -3.7758167 3.243649 -1.8459188 -4.565226 3.0725245 7.41373 4.6471796 -0.52842796 2.6657588 -3.011806 0.84818166 6.924289 -7.840312 0.022532776 -3.7741745 0.08163959 -6.0271096 -2.9538534 0.9317273 -1.5142388 -1.9373112 3.319224 3.1101863 6.5746245 -0.30487347 -1.8923321 0.9086217 3.8513086 6.110214 9.975281 -0.42339164 -0.37120542 0.8151633 -0.5919273 1.047211 -5.885653 -4.526124 -1.5464017 3.2439342 7.264077 -3.082315 1.6196356 0.7570809 6.916 -0.37595654 9.123454 -1.9556472 7.004468 -1.9741273 0.3439614 -8.059965 2.743528 -1.7093438 4.467416 4.3588257	Cathestatin B is a carboxamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-tyrosinamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has a role as an antimicrobial agent, a cysteine protease inhibitor and a Penicillium metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a member of phenols and a dicarboxylic acid monoamide.
6428178	-1.4954888 5.162439 -3.273444 -2.382986 1.6328634 -7.7910957 -8.658354 3.9232812 -5.908629 3.3730886 6.320964 -6.796418 1.271419 9.6105995 6.8761954 -2.2229445 3.5090685 1.801316 -8.801289 3.7769697 -5.5126524 -1.2567344 3.1229215 -5.347634 2.673556 -0.23765978 -3.413783 6.4347014 -3.4729037 -4.5273695 -2.9690762 -1.0812836 4.8072367 3.1975055 -2.468755 4.109945 1.8110719 1.1420826 0.28124434 0.76231015 -2.6429508 3.0485852 2.755482 -4.4636807 0.16296741 -0.61780477 11.503202 -5.966906 -1.052014 1.1069119 5.542143 -0.3834045 3.4880092 3.2067237 -4.526663 -0.803728 -5.9127893 -5.6258793 -5.8489532 -0.14350185 -1.6090531 0.7645447 -1.3591609 0.78007376 -3.2022626 1.5234666 -2.459869 1.0990813 -2.6401858 2.0011814 1.0804651 3.3879445 -1.1098783 -0.11658737 -3.0026128 -2.001635 -4.769119 7.8666587 7.9381084 8.377524 4.1508408 -3.7042904 1.5527188 -0.8735134 -2.5814574 0.9828772 0.9183717 -2.6677182 7.9836063 -2.5171103 -2.6232693 -9.619986 -2.6813583 1.3038638 1.1649913 1.9678227 -0.43394226 -0.14456674 -8.251112 1.6451063 -5.2919207 -6.699542 -4.28691 -1.8269576 3.6049092 -0.13979317 1.2253335 -7.360881 3.332008 -0.29142871 -3.4423134 -3.3161218 -5.362916 -2.831341 8.30128 -4.256706 3.651519 0.067675725 0.4137013 8.02773 2.4667718 -2.9962347 -5.694371 -1.2139343 10.782702 -7.3002753 3.7712626 7.3767395 -0.17614795 0.63269985 4.373043 1.0008174 -7.915344 -1.377979 8.396597 3.6168134 -4.252292 -8.965726 -3.2378771 6.479255 -3.9815547 -0.20503314 -0.37697446 5.2434173 10.816508 -3.9456522 -1.3110961 0.45622697 -7.2334647 1.7830756 12.171129 -6.6573315 -12.944628 2.3016846 -3.3821945 -0.24828419 2.1625638 -1.329629 -1.3181965 -10.77742 1.7025752 -1.6775826 -5.7656794 -2.7633867 7.106457 -3.3936963 8.908415 3.5527358 -1.2348242 -5.2632203 -1.7555457 -3.1495416 7.2384796 -1.1234924 5.74497 -4.2244253 4.098821 -1.7407734 -7.180749 0.7802726 10.154397 -0.4910679 -6.4919972 -3.1249013 4.7859187 0.745652 -8.784733 3.4587421 -4.652465 -0.68520015 11.2424345 -4.6416473 -0.49453703 -2.2138493 -7.246712 -4.2296295 3.8895593 -0.56756675 -4.282006 -3.3347967 4.0900455 -12.18501 2.5531197 1.5836005 -0.34690928 3.02571 0.4852612 -3.5320642 8.15515 3.4141192 -1.5448439 9.624604 1.5839441 3.8800392 7.1004925 2.8270845 -2.1756942 4.0717354 -3.4022505 -3.3919237 4.0220284 -11.051011 -7.2882867 -8.11208 -7.2382045 0.527865 9.010973 -3.5571423 2.607721 -5.5680523 3.6522632 11.939037 4.092222 -3.2250524 -4.205031 -0.374875 -4.567169 2.02674 4.491097 -1.2848117 1.5554161 -8.389522 -4.6585393 0.31442523 -2.1829784 -0.9052347 5.0005307 0.99711895 -6.5190353 3.9789486 2.0603485 7.631838 6.3824277 -2.577394 -6.558425 0.74306095 4.556744 -2.2777758 2.1533751 -10.780257 -0.7575506 -3.5060198 -7.2899275 7.141965 -8.251089 -0.50978756 -4.2034764 1.0925047 0.7894844 7.913658 3.4314084 -2.5453365 2.137659 11.359385 11.84266 -5.2479076 4.6677504 8.407149 0.14102417 -1.4770703 -7.588635 -9.577826 -4.949743 9.302926 3.3434095 -3.3938003 6.898927 -1.0564206 4.785809 -0.9313086 2.0366182 1.8710916 5.662364 -2.3560927 3.2184227 -3.6141071 0.8826099 1.1863575 0.7482619 2.504112	Anthra[2,3-b]benzo[d]thiophene is a heteroacene compound consisting of benzothiophene fused to anthracene in a rectilinear arrangement. It is a heteroacene, an organosulfur heterocyclic compound and an organic heteropentacyclic compound.
24906335	0.3692633 0.3973819 0.46488094 0.37840402 -0.05962345 -0.39386988 1.8796003 1.3993441 -1.5638435 2.370848 2.337279 -1.3794539 1.4885732 -1.6562577 0.49716097 -1.7963474 -0.69211787 -0.43740532 -0.71058226 2.707108 -1.7320352 0.35511333 -2.9953995 -1.0771899 -0.5399315 1.1920971 0.5493292 -0.5673093 0.0037898272 -2.0387988 -0.62327695 -0.08159858 -0.9467623 2.2719924 0.97479665 -0.23578903 0.39281064 1.8265591 0.62753963 0.48340377 -0.5268876 0.07457849 -1.4318225 0.6738802 -1.06266 0.88367814 0.22003463 -0.21212542 -2.6504426 -0.23600692 2.2154229 -0.78536314 0.052758772 1.0951118 1.406695 -0.40785557 -0.20535287 -0.14075395 -0.45258668 0.22198129 1.0320442 0.13721272 1.2649308 1.6969728 -0.8046267 1.2353255 -0.85944366 -0.24641243 -0.20288616 -0.34731185 -0.3496702 0.34440228 -3.5527973 -0.16983707 -0.5873912 -0.035877854 -1.229136 -1.7308435 0.94353205 0.45821643 0.7549179 0.010255121 -0.88260555 1.9633722 0.085411176 -0.36929053 1.0207446 0.63118 -0.49873197 0.8230078 0.22177507 1.3766754 -0.6854851 1.1188495 -1.223444 -0.055377305 1.2102339 -1.8262944 1.1148475 0.10812981 0.7845452 1.3919082 -0.05278378 0.97908545 -0.68150604 -0.47077957 1.433423 0.097769976 -0.7311348 2.9255958 -0.46014196 0.2029547 -2.0346818 -0.18403381 -1.6040581 0.73708534 0.96446455 0.49237892 -1.0842353 1.1713977 1.1315799 -1.0115085 -0.25559863 -0.1193141 0.5952951 -1.073019 2.2422934 0.021902204 1.060767 2.2736835 2.4132547 -1.62938 -1.8564969 1.8929031 0.2490319 -1.7989216 0.67165977 -0.77573556 1.6749754 0.1858306 -0.95417386 0.6950846 1.7939485 0.2934833 0.849072 0.27842858 -0.90289867 1.2790885 -0.6520089 0.9235597 -0.3224132 0.10838055 -1.4339892 -0.075697586 -0.2879992 -1.3531606 0.7121872 -0.083373874 1.2200003 -0.9354864 -0.3510187 -1.3683838 -2.1740022 1.2510855 1.4293683 -0.9386366 1.2958821 1.9734694 -1.4483408 -0.05492045 0.29976088 -0.78063035 0.3715154 0.4075694 0.36297464 0.05927398 2.5533712 0.7900001 -0.33353594 0.07659367 0.49093574 -0.024084691 1.1582692 0.8925431 0.78442764 -0.4373302 -1.4336243 0.37946317 -0.050393626 -0.77023536 2.2474396 0.9370215 -0.9891589 -0.27354133 -0.6571772 0.662553 1.7960231 0.7696583 0.93767715 0.5911776 0.0011317879 -1.0821656 1.9287475 1.5620507 -0.030094393 -1.4812303 0.52314186 -0.13409317 0.07325548 1.2057736 -0.6474426 1.8360999 2.379345 1.0349696 2.6835546 1.061313 -1.4937925 1.3471546 0.4501137 -0.007884175 0.47625247 -0.84015703 -0.48450273 0.30031466 -3.0009418 -0.04637222 -0.1528468 -0.0013283193 0.28648862 0.082301736 0.5107807 1.0159459 -1.7447577 -0.27013004 0.51866966 0.8636438 -0.22036377 -0.59818906 -0.68642884 0.14610592 2.4018266 -0.6572505 0.054222763 -1.3420055 -1.3855069 -0.7295509 0.8198045 -0.9196993 -1.6264734 0.6485896 0.92615545 0.814775 2.5424364 1.9266784 0.21309718 0.9667754 0.21330531 -1.7114182 -0.2592277 -0.11751926 -0.12027684 -0.74164146 -0.98806727 -1.0181648 -0.06289044 0.09972885 1.6647173 0.901623 1.9611857 0.04955249 -0.5584961 0.2778035 2.534603 0.08030489 0.24454331 -1.6248386 1.0837289 0.755073 0.32517785 -0.8247904 0.93764186 -1.1180494 -2.0042489 -1.029504 1.8725352 -0.48286092 0.74920356 0.16607037 -0.43041626 0.21909109 1.407344 -1.5175596 0.0999676 -1.3167979 -0.0019236803 -1.2526966 -0.497458 1.0875211 2.2015848 -0.10900461	Hydrogen trithiocarbonate is a thiocarbonyl compound. It is a conjugate base of a carbonotrithioic acid. It is a conjugate acid of a trithiocarbonate.
46846236	2.8246558 7.65859 3.0177658 -6.281244 2.2361412 -8.092541 0.21864146 6.794563 -4.385069 7.7373304 9.084294 -5.5980535 2.8811274 -2.5602226 0.13535756 -6.7996893 3.9046104 1.143427 -14.221784 5.2772694 -10.487955 -10.69593 -5.1273837 -14.020967 -6.806563 7.0261326 7.097301 10.135838 -7.545031 -7.5468383 -2.1112 -4.0545297 0.9047983 12.384134 6.549704 8.614697 0.9867587 12.597457 -2.2575839 9.811173 -5.530199 -3.7062387 -0.89056844 -4.125248 -12.486662 0.14642213 3.5777924 0.38137648 -3.1653588 6.192198 10.477466 3.7348793 6.7022305 6.6387415 9.191641 -2.3465757 4.9755597 0.8008843 -0.65109867 -6.633574 2.6271203 -9.436215 7.0276566 12.435405 0.89817274 -0.76968503 3.7109632 -0.13587438 2.840718 1.8509682 -0.28440517 5.452631 -10.450035 5.9637756 -0.40003505 0.5087755 -6.6157146 1.5198176 2.6720307 2.3044121 -6.7379107 -5.043416 -1.9756091 6.2703404 3.7819996 -3.1020343 3.2770894 4.3178945 10.746141 -3.558987 -1.3648806 3.3425953 4.6384134 5.3488083 -1.1163043 0.6020937 7.0559187 -0.24355695 4.4805255 5.5836787 5.8887672 6.783824 -3.2622056 -1.82927 -5.757687 0.31479293 -2.5459495 1.3307989 4.11841 13.495503 -10.065448 -2.9399447 -9.823182 -0.5297738 1.5679746 -0.54438305 -1.6404325 2.1720386 2.4203663 8.851835 8.402865 0.2641645 -8.510239 -1.536779 3.3910918 -12.165059 11.210578 9.221651 -0.28429306 11.811871 11.506259 -3.1937675 -8.039304 8.695484 9.429103 -1.8356103 1.8375208 2.4659407 16.9135 5.1621056 -4.102754 -2.249215 1.737106 9.794273 14.0559225 -17.568224 -4.7056303 11.492607 -10.945421 3.1584353 5.300577 -0.5429896 -8.689333 5.0504827 -5.426533 2.1655586 7.965614 11.2817 14.787742 -6.551921 -11.125808 1.8373241 -8.481395 -8.277083 6.532816 -2.4909065 10.012978 8.503669 -11.026837 1.6047997 2.7641149 11.252603 2.0192595 0.06290437 -0.41890824 -3.5986407 18.130878 9.594732 -9.7885895 -9.546049 5.31232 -2.671389 -6.156578 3.4202423 8.087784 4.2196794 -2.8926206 -0.36967546 3.6423619 5.2588296 5.094144 11.132961 1.6523668 -3.621078 -1.3148515 4.18389 4.429617 3.695401 1.39429 -0.43674648 -7.9733357 -5.506193 5.742517 7.2279544 -2.5238507 -1.8121287 1.9842587 1.8781606 4.7628303 4.8921533 0.93070304 1.7130377 3.0957751 -5.4098554 3.739312 3.9929085 -9.642515 1.7066832 9.398898 0.88812023 -1.6264869 6.2713747 -5.211124 6.260174 -13.817637 -1.3932455 -3.7007096 5.5611587 -3.976322 2.9987552 0.63630724 5.4883003 -7.9617987 -5.7665443 1.3281239 1.5994189 10.119231 -1.4936948 -1.1761107 -0.92007256 4.152349 4.183096 2.5877118 -3.680675 5.668039 -0.6975132 2.2129526 -3.9913087 -4.144244 3.6034396 10.427736 3.1421757 0.21329361 0.8990737 -3.3775449 -0.4506422 7.909948 -7.5759864 -2.4881098 -2.565848 1.9957275 -7.3134794 -4.6298656 -5.21541 5.2163363 -0.25072852 6.9873753 -1.2606186 9.998774 -7.0197873 -1.9779477 -0.42707443 7.4430327 3.2644663 7.1447062 4.421045 -6.1705055 -5.5757737 1.8746419 -2.2981682 -4.180905 -0.18385302 -5.257633 0.43774146 10.181861 0.719128 0.6382091 -0.2857677 7.739866 0.95814526 12.224787 -0.7486951 8.733696 -1.1980437 1.2460942 -12.110289 2.902635 5.35701 6.9566736 5.4372425	S-octanoyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of octanoic acid. It has a role as a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of a S-octanoyl-4'-phosphopantetheine(2-).
5460064	2.2957437 3.3565383 1.7534398 -1.5572371 -2.2725985 -3.8099365 0.772203 3.047875 -0.33101818 2.6328685 3.1071908 -1.7937561 -0.40028748 -1.6396457 -0.98219866 -2.9736593 -0.4745493 0.17699221 -2.405584 1.94212 -3.932243 -4.0791326 -3.3510735 -2.4425988 -2.767347 1.3296963 0.914629 1.6926749 -1.9038668 -3.3093393 -2.9074235 -2.4601126 0.9106485 1.7759616 2.183709 1.7986703 0.6031814 2.160551 0.31574845 4.2616963 -3.256709 0.3615641 0.48709494 -0.64914185 -2.417686 2.5131443 1.7531831 -0.8283527 -2.761073 -1.5715625 5.664566 -0.76237357 2.0292146 2.239044 3.592296 -0.13794662 0.72146773 -1.8867313 -1.8369286 -0.43916246 1.4597661 -1.0206413 0.04683101 0.61361086 -0.93593764 2.1257102 2.0493708 0.112779334 1.7753365 -0.75880045 1.7356584 2.2889466 -4.0836887 -0.8344058 -1.4234155 -1.4713801 -3.375232 -0.8984715 0.11900472 0.7722378 -1.8722124 -4.2609987 -1.3216672 -0.541825 0.8728366 -1.0937092 1.0764837 2.772816 0.6994655 0.72782874 -0.51055264 0.60934615 0.28418973 1.0206431 -2.6392617 1.4464102 3.9218953 -1.7991419 -0.51593906 -0.41598174 2.7504325 0.31031546 -2.248804 -1.8744652 -2.680377 -1.9967031 -0.93350667 -1.5707504 1.6553148 3.2522817 -1.8752242 -1.2639136 -1.5873393 0.9536327 3.1183465 1.6062388 1.1154824 -1.426139 1.7322425 0.8383703 2.5867398 -1.6948657 -4.400551 -0.5320526 -0.11779849 -2.360646 3.626434 4.0458636 0.8377891 1.5705616 2.5556915 0.079125814 -3.4703324 1.9458035 2.6215253 1.1932986 2.8143117 -0.6011282 4.840872 0.2840512 1.2009207 0.05795966 -0.9557646 3.1609957 4.485373 -4.0675983 0.19755615 3.9522111 0.30082768 0.61522245 1.6156778 0.8361952 -3.2733843 -2.4843283 1.0373703 1.6405975 3.7725778 2.1814713 2.044018 -0.022892043 -3.2247884 2.185177 -1.9129186 -1.8411489 0.70959055 -4.7690587 3.608848 1.7023357 -4.2894287 1.0596327 0.8548523 2.2387316 1.5729249 -0.297836 0.27142224 -1.3351275 3.7169383 3.1603951 2.5972888 -2.7118483 1.3508408 0.08870487 -2.8049197 -0.31833413 -0.48617527 -0.6260841 -1.9379106 0.98332816 1.2751215 0.7966125 2.6923692 4.654384 1.6429315 -0.32372913 -3.6011627 0.6030074 2.610494 0.56094426 -1.3689815 -1.1001898 -5.0948963 -1.7901535 2.0431113 4.1193824 0.4083618 0.057495072 1.727948 1.0807376 3.4070954 3.513249 -0.199436 -0.10551225 0.10701728 -0.014764875 1.5177046 -1.1102217 -2.228144 -0.30723876 3.518561 1.5728157 0.03834191 0.5001794 -2.6428678 2.0851226 -3.4486854 -1.4537617 0.51205057 0.11482958 -2.0631669 -0.075206585 -0.067485504 2.8374224 -1.7392129 -0.33261126 1.05191 -0.5572069 2.7887375 -2.3735933 -0.26182902 -0.34115356 2.605067 -0.5012271 -1.5363635 -1.481058 2.3572237 -2.2063541 0.26670066 1.8787001 -0.66871595 -0.4696401 2.7469301 0.7167993 0.267624 0.65317893 -0.32803285 1.1040002 1.2065833 -2.2655215 0.69632536 -1.4862281 0.957664 -1.9871434 0.34885326 -1.2758096 0.30057505 -0.07287943 -0.1566894 0.02958858 2.0130932 -2.0126219 -0.9465817 2.5235543 3.7015254 1.2407982 2.7640953 0.095225245 1.2288492 -2.8939319 -1.6694654 0.42751068 0.34192157 -1.3477138 -1.8501544 -1.5317124 1.9135257 -1.8474419 0.9229188 -0.44560525 -0.26748756 0.031506896 5.1643195 0.2857175 1.1066655 -1.87386 0.70184064 -1.5752383 -0.8179937 1.238695 2.881704 1.710909	3-phosphonatopyruvate(3-) is a triply-charged monocarboxylic acid anion obtained by deprotonation of the carboxy and phospho groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(2-). It is a conjugate base of a 3-phosphonatopyruvate(2-).
442813	-2.722025 7.57848 0.8294338 -2.9671211 0.90378 -15.569937 -6.470468 2.9097838 3.232646 2.8027031 5.875802 -9.76749 -4.4579678 13.525158 6.9897685 -2.9254448 5.672111 -2.8476007 -19.87244 9.285628 -6.5532136 -9.37668 -4.966435 -8.282155 -3.0845077 0.01400964 -1.2309879 9.210509 -2.0298498 -5.35476 0.8843013 0.33532092 5.71952 5.984954 7.5708623 3.777885 -1.5320956 6.420884 1.4602836 -1.238333 -5.5240374 4.657753 -0.37565404 -5.8558474 1.4080136 -4.006311 7.2081447 -1.6512659 0.1730411 12.230864 9.160711 -1.3603051 7.2533116 3.5173364 4.0348783 0.46812403 -5.598613 -2.603666 -5.7245755 -0.90647763 -0.7386055 -3.422433 -3.462765 2.9331052 -3.1433783 1.0777552 1.3760947 2.167108 -1.6157258 0.5603841 0.95929503 2.1078844 -3.2650433 3.8934717 -1.6248558 -5.4577336 -12.436092 13.923869 5.4740877 8.111908 -1.2699555 -7.833738 -0.6599408 0.13684997 1.8521845 -0.92897195 3.9005187 -1.2971562 11.21479 -5.6505923 -2.6422632 -7.8843293 -0.8060526 0.9354086 2.349141 -2.237287 4.6541615 1.6816797 -4.199133 -0.86133754 -0.27472657 -5.959245 -10.973782 -2.3556228 9.175038 4.2157598 0.9739888 -5.80024 3.0223746 2.3018255 -6.165074 -0.5320271 -2.1434605 -2.8326967 13.348605 -7.9929185 0.5729673 1.829951 6.4718356 8.827459 7.22925 0.33375052 -9.46981 -2.6785085 10.050161 -14.55875 10.724536 8.267401 -7.690626 4.488468 3.8052778 3.2631795 -10.132649 7.53111 16.967073 6.7029233 0.3222645 -5.9397697 6.022258 11.931451 -6.272398 -0.7785368 0.41624174 5.917372 18.868376 -8.453287 -4.132493 6.6908355 -10.566672 2.3996553 13.853572 -2.6516724 -15.71025 3.4399407 -3.0286095 3.5981472 11.45063 3.927681 9.024518 -10.365045 -8.638391 0.5569479 -5.922971 -3.7578897 11.164555 -3.5271547 21.21505 7.2835565 -6.779758 -3.273264 3.9533703 4.7116947 9.137065 -3.5615788 1.0989356 -2.3321717 8.60532 4.415897 -5.6778216 1.6293092 1.0570503 0.2337634 -11.088333 -3.0061383 3.606712 -2.5210905 -4.2906976 -0.43730447 -0.8213414 -1.3241819 8.683553 -1.4532601 1.3752561 2.4375374 -5.601291 0.22646208 4.3743267 -0.26299798 -1.4189278 -0.61759186 1.4520394 -9.224411 3.4972878 7.9381833 2.8413992 1.5639536 -3.3755817 -0.8815313 5.6594577 5.4547753 -1.6617568 5.431053 -1.9382774 -0.4402318 2.7595809 5.5946126 -2.5902636 4.4763656 0.7504281 -6.936948 1.601409 -10.361581 -6.80447 -0.17534348 -6.888697 -3.9903698 5.1764274 -1.9328557 4.7459197 -3.0455678 2.4357307 10.237933 4.277645 -2.4511087 -5.7411 -0.92279977 2.2012959 0.72993255 -4.5362444 -3.818774 -1.2534305 -7.4922357 -5.155396 -0.24354632 3.3878942 -1.6610008 5.013621 -2.9273846 -5.340566 0.8470079 1.8949305 6.2490907 2.1070962 0.6808749 -0.9678675 3.8603976 2.9432867 -10.566162 -1.6306204 -5.7935967 -5.328157 -6.423893 -3.818725 5.940315 -6.7382717 -2.4413714 -0.16396354 2.1333525 2.8978527 4.5181475 3.5228395 -2.1171203 0.30640996 8.504332 17.624205 3.5121217 3.6429176 1.9760815 4.2029676 1.9248873 -7.6236553 -9.756102 -4.99265 7.783694 7.5527153 -7.340494 1.4022295 -2.6478958 11.906661 2.7208104 1.7140782 0.029682 15.559245 -2.932941 4.7399487 -9.912752 0.78970444 -1.8741232 3.78599 7.655473	Ononin is a 4'-methoxyisoflavone that is formononetin attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a formononetin.
5282457	2.4464579 4.3275933 0.91193587 -5.3075504 -0.12533104 -3.5369039 -3.332635 3.2791586 -6.4142027 4.691801 6.701688 -6.1516767 2.905059 -0.78601205 -0.11569114 -3.615087 2.174059 4.9646416 -8.368899 0.45609903 -2.0010061 -2.0576546 0.72956824 -9.73624 -2.7598362 5.3491344 1.0014958 8.484882 -4.7696047 -5.2479515 -0.009695895 -4.1921988 -1.1960062 5.0049763 8.031568 5.9852138 -2.3301473 10.081405 -0.8679267 5.959261 -0.19578908 -7.3248696 -0.8497945 -1.7086982 -8.196929 1.7821206 -1.1469617 2.157954 -1.470927 4.31552 5.9236617 4.083748 5.776993 5.675492 2.4408617 -5.5168233 -0.1393069 -0.53501046 1.0124793 -3.52328 -0.27147734 -8.796286 0.039130338 10.879178 3.6797955 0.83895075 0.4036399 -0.95238894 3.8162692 -5.012819 2.1490707 -1.5665743 -3.8901453 2.9910927 -1.2295089 1.2451797 -1.513576 5.9615207 2.7719574 1.2686974 -4.382362 -0.69710803 1.3933432 7.911539 1.5689597 -0.6459824 0.072755806 1.2284341 9.229153 -6.374905 1.915531 4.641473 6.3897266 -1.5131785 -0.44135076 -1.0555934 0.25240207 0.049059324 3.247435 4.532584 3.5540247 2.3177505 -4.744765 -0.9818337 -7.042096 5.251814 0.19194587 0.9631429 3.690038 6.7245317 -3.866717 3.4285467 -8.443808 -3.2129426 -0.8059976 0.40653646 -3.296851 5.217978 5.0250216 8.281425 10.376906 2.0388787 -0.82940894 -0.046973582 5.109575 -13.768474 6.3056836 9.944521 -1.9232479 6.934266 9.125645 -6.406148 -3.5942702 2.4376094 6.2612834 -3.005901 3.3947048 1.4988111 11.298865 1.9020239 -4.4285307 0.9719262 1.3616681 4.1579204 8.112341 -13.321889 -4.5036254 8.467722 -7.2245016 0.40306798 0.38166314 -1.4404881 -7.834976 2.5388649 -3.0468972 2.271696 2.905568 8.017229 12.542708 -1.7622383 -9.735647 3.650705 -2.9836059 -5.284455 6.9616446 0.5133664 3.6655867 8.624314 -3.7891092 5.6101155 2.3203087 6.5002723 -0.4292235 2.3280163 -1.3328959 0.90717614 10.909105 3.4064944 -8.326334 -7.510846 1.0571861 1.3046876 -4.032681 0.9386973 6.8612957 3.5087776 -3.1138093 -0.6100828 3.924199 6.8360267 2.0134563 10.15054 -0.87592226 -1.3762163 0.7695285 3.1989226 3.6457353 4.9627204 5.1687436 1.7150886 -3.6462672 0.69876856 2.343456 1.8067213 1.3911492 -5.6982794 0.96276236 -1.7793952 1.5567712 -0.50188154 -3.643872 1.6064392 5.3401155 -8.678068 3.2232792 -3.128209 -3.1229384 -4.3419733 6.8043485 -3.5304177 -3.4521894 7.3982453 -5.4129305 4.4399476 -14.742219 3.3436837 -5.4291477 -0.037825875 -4.928856 5.191188 2.21554 1.2565272 -2.9920988 -4.180929 1.1928862 0.656706 9.120181 -1.1593654 -5.328857 -2.3157306 -1.9505172 -1.8489364 1.8798454 -1.3008504 0.9890523 2.8146634 0.6356312 -0.91151154 -4.1124206 8.356141 6.785143 -0.38965428 -1.6962737 1.9255377 2.4978864 -3.7518797 7.4465656 -4.482772 -6.762169 -4.8042197 2.6203096 -4.946669 -2.5682614 -3.349978 2.9040353 1.1721206 3.429004 -5.205619 6.7774367 -2.5985699 -4.714574 -2.5738697 1.2304767 2.6777205 -1.1546302 10.034306 -2.5921335 -0.86908615 5.7735004 -4.393016 -6.046707 2.64687 -2.1334028 -0.88861156 6.557969 4.9013886 1.3626558 -2.6652038 6.0662327 6.004548 6.132846 1.3030314 4.7149405 -0.61649495 3.1696799 -3.6731098 3.9825945 0.3393302 2.62383 3.3616145	Linoelaidic acid is an octadecadienoic acid containing two E (trans) double bonds at positions 9 and 12. It has a role as a metabolite. It is an octadecadienoic acid and an omega-6 fatty acid.
135398618	3.4922202 12.353895 1.418815 -0.4117767 3.3975616 -15.559263 -2.2849188 9.196621 9.352929 4.2986646 7.151115 -9.801773 -4.6716228 11.372266 2.6436398 -4.9724874 1.9427266 -1.4429262 -19.77499 7.2302275 -10.326284 -10.095428 -12.499483 -4.214851 -9.935579 1.554117 -2.3015928 6.4251437 -1.2288014 -7.644745 -0.010866828 0.032676756 3.3405085 6.098197 13.390992 2.2603853 1.2343351 7.3484287 1.315828 -3.2984605 -6.697004 2.146358 -2.8656511 -4.5435696 -7.113779 2.005809 4.335046 1.0325878 -0.22593561 2.7775943 12.11109 -4.1159444 6.446208 5.699486 9.398608 -4.269466 -1.3551234 -3.6785274 -8.20043 -4.792727 2.4907486 -3.3033307 3.6282516 3.8379781 -3.3331454 0.87387097 2.6964474 3.5337973 2.1997163 -1.2298552 1.5482018 2.7755616 -10.471478 0.98945516 -1.4760461 0.06127587 -10.884885 7.884773 3.5814526 3.5419414 -2.9076204 -8.633871 0.056247957 2.6682296 -1.8001102 0.029600486 10.071445 5.2211857 6.302947 -5.710475 -2.9934628 -1.9105946 2.364511 -1.303354 -5.821512 0.80012715 8.3790245 -0.8831964 2.069985 -0.52187407 4.189829 2.161161 -10.216522 -0.06790466 2.8510594 -2.332167 4.3547373 -1.2203847 3.7351356 8.780343 -8.817863 -1.8995101 -1.9790623 -2.2514317 14.263655 -1.0989608 -0.22845583 -1.8668519 10.891063 6.341575 11.936031 -1.8908634 -18.87205 -1.1423846 7.4821815 -11.425008 16.974257 7.407433 -1.5195181 10.296231 4.2600994 2.0143077 -11.453372 9.627105 18.320267 2.9732227 9.131238 -0.9974072 12.753701 11.064673 1.6196073 -3.9546566 1.9507794 8.134853 15.419642 -5.0914145 -2.4196892 16.13735 -11.434982 0.9196871 10.004391 3.0329185 -17.807335 -2.3405886 -1.389741 3.437378 13.305456 9.289306 9.400189 -5.869721 -5.114395 1.092297 -14.009019 -4.158424 4.3771334 -9.797787 18.643755 5.0724835 -7.915927 -1.9117571 4.6652346 3.1572647 9.035923 -7.0034103 1.0150287 -2.9401233 9.351116 2.9280899 8.064071 2.5852222 -4.116773 0.9263284 -2.6432307 -4.652134 5.6161056 -4.71031 0.5364997 -2.6345463 1.8807395 -4.6685734 9.637732 5.0358324 0.73098004 0.10759222 -6.6039963 3.2642577 0.48406577 -4.779068 -4.4526496 -1.3037227 -2.9878774 -6.5406756 6.7459955 10.261363 5.0290833 4.707546 1.0030078 -3.912706 7.8105965 7.907249 2.188034 2.5319366 -2.117842 6.0892906 -1.5175847 5.945713 2.751503 5.3801727 4.3531623 -2.143242 -2.9177148 -13.206006 -4.560342 2.414418 -6.2872324 -9.690734 -2.0226579 -5.903782 2.9624872 -4.371313 -2.4085565 6.521702 0.43771586 0.20076571 -1.7080121 -0.6520607 10.2316 -2.738646 -0.30680877 -2.983174 2.855515 -6.189797 -4.1545396 -3.2368033 7.1590214 -0.52125645 2.32024 -2.459981 0.91332537 -1.8434156 5.8819294 3.6013234 3.0612254 1.777568 1.3499291 7.6925993 -1.0521618 -12.746661 -3.5656335 -2.083894 -2.4619524 -2.7709908 -0.9542938 2.0027707 1.3400812 -2.7861207 1.1145217 1.8076938 2.295056 -0.61332554 1.3681988 5.674138 6.2350526 -3.1743095 13.008975 4.7773576 4.643374 -8.467461 0.7840027 2.8714523 4.1366363 -7.627689 -4.414702 -0.36310452 5.490688 -8.355441 -1.388845 -5.843039 3.2756517 -3.143115 4.332356 -0.80170536 9.314936 -4.8006835 2.4828374 -6.2725534 -4.5929246 2.5480547 1.2510334 4.333858	GDP(3-) is a nucleoside 5'-diphosphate(3-) obtained by deprotonation of the three diphosphate OH groups of guanosine 5'-diphosphate (GMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP(2-).
44602469	-2.823793 6.9717116 -0.20856363 -3.2460592 1.887116 -21.166592 -6.8476973 6.3608375 5.4995465 3.923789 10.045821 -12.114338 -5.9968348 14.870624 11.022777 -6.813422 3.6869187 -3.5314624 -25.65619 11.685542 -11.964552 -12.23855 -5.948629 -10.286697 -3.0206125 -1.3456151 -0.6788453 11.060345 -7.491942 -5.1470027 -2.8177638 -1.0822484 4.406056 9.0635195 7.8682837 4.978201 -3.065728 9.206849 0.053796247 -3.8642337 -5.6810036 4.118571 0.7504292 -3.2385838 -0.9181678 -2.8065927 11.237777 -4.3188477 -2.7461421 16.468584 11.367982 0.203527 10.591515 7.250103 2.871108 3.180223 -10.456041 -1.8963443 -7.6566167 -2.390407 1.5045639 -3.897959 -4.818622 0.99017507 -6.9160233 1.9405079 3.459733 3.1414597 0.5352268 1.3757349 4.115934 -1.0033419 -3.0467196 3.2419 -4.5455317 -8.5654955 -17.575163 18.372154 10.037001 12.4695635 0.33558583 -9.835182 -2.2284508 0.82073414 1.1212622 -1.7520214 0.1217722 2.0235438 13.866453 -5.1732707 -2.4460258 -7.6142855 -4.802893 2.5460773 1.0104151 -1.2734653 11.891353 -1.7139722 -5.3195457 1.7405646 -3.404849 -5.216593 -15.080486 0.21434785 9.456859 3.446497 -0.5830315 -9.542139 4.3802323 1.4049404 -13.875742 0.56149244 0.13872136 -3.3102112 15.084994 -5.5526323 0.6942991 1.0561221 6.0019174 14.797508 12.031143 -0.5812899 -13.075099 -8.650431 12.459117 -15.76185 14.9508505 7.0535245 -7.2987666 5.4244833 4.425476 0.713022 -9.334844 8.823688 17.512432 7.506571 5.953965 -8.424222 6.952872 14.232083 -8.606608 -1.3708473 -1.0037885 4.820323 24.227459 -7.219571 -5.2488523 9.1131735 -9.046071 0.4600739 16.361639 -4.7494845 -13.166494 -1.1295493 -2.4916255 5.5961123 12.44829 3.0619662 8.270259 -8.427732 -9.159475 1.4626706 -8.661659 -0.15629663 12.050082 -6.2705097 22.621485 6.1133313 -9.450686 -4.547691 7.6442795 6.7965946 11.581704 -4.722305 0.072684556 -0.4799049 12.719853 8.4009 -4.0142527 1.968512 0.092166215 6.145488 -14.23368 -3.1403925 4.149508 -0.38276 -3.508897 1.1445237 0.53399277 0.3788968 11.090313 3.3524673 3.992171 5.9361277 -8.208548 -3.1061845 7.035718 0.25996655 -3.3298411 -2.135944 -2.5663207 -15.41598 7.80434 11.609922 3.8618815 3.378537 -4.231064 -1.1476288 6.164925 9.254455 -5.3335357 4.6295085 -4.921098 0.4400853 3.6096945 4.7511163 -1.7615349 1.5736523 -1.981926 -7.3631234 -1.6806469 -10.289525 -9.939476 0.79895496 -6.364719 -7.841464 5.859933 -0.11679226 6.709476 -2.8693006 2.741015 14.8403425 5.4956675 -0.7571505 -5.655595 -1.380702 5.2165833 0.7424904 -7.316052 -5.5643787 0.29284456 -9.70748 -5.7282233 -0.661872 3.4090745 -0.39329857 9.718324 -5.4912353 -5.5638127 0.17893612 1.1241819 8.946686 3.7236853 1.0086166 -5.1300855 3.6174662 2.6512334 -13.635576 -0.2413285 -6.6388464 -2.627585 -8.084137 -1.2428483 6.301066 -7.1626115 -4.9891586 -0.33224642 5.067662 2.7029507 8.384521 4.8166585 -3.9791307 0.6853905 15.434463 21.94611 3.4111996 5.7691956 -0.07067284 7.789662 -0.62860537 -10.487743 -11.798435 -7.8808 10.444316 14.015374 -12.138809 4.671626 -3.9888601 16.830347 4.6616836 7.212736 -2.6619492 18.388107 -3.395613 4.727867 -10.7840185 -0.4927673 -2.5835419 7.940549 8.10732	Genistin 4',6''-disulfate(2-) is the conjugate base of genistin 4',6''-disulfate. It derives from a genistein 7-O-beta-D-glucoside. It is a conjugate base of a genistin 4',6''-disulfate.
8691	-1.0325445 5.8970275 -5.540203 -1.1627889 2.1730847 -6.5809965 -9.278476 1.6669376 -5.160632 6.1245785 4.523945 -8.323776 0.84329873 5.651866 3.4621553 -0.5239886 2.6251802 -0.944515 -11.710136 3.2910478 -2.9278347 0.22259155 -0.7305486 -3.0784326 -0.4309756 -1.4748448 -3.062101 4.5691957 -1.7364159 -7.038096 -1.5563872 1.5994257 1.5609179 2.8503726 -0.015467081 2.5967839 -0.035330698 1.789568 2.1177592 -1.6938759 -2.943953 3.5055702 -1.164418 -0.8719479 -3.6266143 -2.8991647 5.541486 -3.9888887 -1.8652614 2.131818 4.722098 0.6032964 1.4122065 1.3388413 -0.6044688 -1.3264958 -3.9251776 -4.147625 -4.5995736 -1.5841773 2.2306697 -0.77727973 1.2827425 0.55512077 -2.2301095 1.8636341 -0.5493245 2.2594104 -3.1746378 3.8234046 1.5360634 0.31607717 -5.377344 1.1387706 -1.5850037 -0.8082825 -3.36925 3.8015552 6.140921 7.5146356 1.7791977 -4.8344264 -0.73283947 3.5248706 -3.7926915 -0.96958005 2.7239094 -0.3935337 5.6112976 -1.9448593 -0.7736801 -5.7113385 -2.157605 0.71366936 0.5821526 1.1336808 0.66972995 -3.3089209 -4.1444964 0.15529287 -2.7820692 -1.2618694 -4.680555 -1.2025088 4.541822 -0.19046281 3.8309727 -3.1929138 2.0570571 1.1537534 -5.336644 -1.2314229 -5.290986 -2.9299114 8.11365 -2.9411163 4.687142 1.0218114 0.9150976 4.2350054 1.8430645 -3.3162806 -5.3254113 -1.6433733 7.533382 -2.0058918 4.8101215 6.2406907 0.6869001 3.82655 3.8452713 0.8410557 -4.8089933 2.9040058 3.5812733 -0.5139161 -3.051707 -5.607308 0.94554865 3.415911 -1.6226655 -1.7441581 1.0187995 2.0864885 9.911317 -2.5187936 -2.889671 3.7497926 -8.142274 0.6418835 9.396949 -5.493159 -8.609818 -0.11586703 -1.9004954 1.0952984 3.8320584 1.073775 1.3088299 -5.4214106 0.2913141 -2.764979 -5.3130093 -1.7785009 5.4770813 -2.7134364 10.6163435 3.6467812 -0.49137822 -4.458008 0.1948789 -2.6966064 6.798019 -0.57591933 4.618965 -1.8628678 5.457825 -1.3191042 -4.213096 -0.82757866 5.1039753 -0.9202333 -1.7441912 -4.356469 5.271763 2.294493 -5.5949497 1.4638585 0.1691939 -1.3776412 9.844588 -2.632819 -0.2998627 -1.7961209 -6.9581633 -0.60159373 1.1932236 -1.117308 -0.15401582 -3.531043 0.4951557 -10.520721 2.0501986 2.123551 3.4245558 1.0406796 1.7118969 -3.8988392 8.765376 1.9367032 -3.2391882 9.73939 3.1823125 5.16428 3.3749194 3.9359286 -0.4670827 6.111814 -1.2400213 -4.481303 0.9576542 -13.924501 -3.7734234 -2.0857708 -7.4434204 0.50966275 6.262703 -5.5209055 1.8455845 -3.7278621 2.4513702 8.247981 0.45494768 -0.21282977 -3.177849 2.6960278 -1.8146112 -0.86983603 2.3797643 -2.0258582 2.2576632 -7.1502037 -2.386334 1.675752 -2.096849 -3.1305695 4.0164366 -2.2441778 -0.21945015 4.1032743 0.5420707 5.2178235 4.0106425 0.428185 -2.89881 3.677249 1.7335593 -5.769833 0.5254827 -4.7461796 -0.362198 -2.315215 -4.8244505 3.0353947 -4.627847 -1.3805528 -2.800969 3.5580432 -1.415072 5.1336923 -0.6749594 0.55317616 1.4081706 6.3820605 8.354981 -5.2785497 4.8182745 3.7114725 0.8699017 0.6295813 -4.1076207 -8.821802 -2.3226674 4.35741 3.739544 -4.230044 6.3578076 -1.143429 0.34678292 -2.1182303 0.20538937 -1.2381084 5.483915 -2.4670112 1.3916357 -3.9546134 1.2718877 3.102082 -0.13288984 1.6318835	Phenazopyridine hydrochloride is a hydrochloride obtained by combining phenazopyridine with one equivalent of hydrochloric acid. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a carcinogenic agent, a local anaesthetic and a non-narcotic analgesic. It contains a phenazopyridine(1+).
132274131	0.688928 2.2390418 -2.980988 -0.00410223 -7.053136 0.48242816 4.11472 1.2092618 -0.292481 1.7579917 3.0338397 -4.7620635 2.3416872 -2.4129472 0.42442638 -4.7636085 -0.76842093 -3.5973644 -4.4504657 2.946415 -4.648296 -0.7350128 -2.9739227 -0.8589924 -4.184189 0.56641686 -1.1707417 1.9582944 0.2146296 -6.8102 -1.8066655 -2.5664616 1.090368 4.6585627 4.310495 -0.94739795 -0.14298701 1.0705485 3.633097 3.412053 -2.9488575 -0.21123752 -0.0942832 -2.5762022 -3.9238665 0.8401849 3.828391 -2.5143874 -4.3255615 -0.47976282 5.29616 -1.2426434 1.3944901 3.0825968 4.2845592 3.217995 0.7950882 -2.540357 -1.4642384 -1.2391076 2.6226315 -1.7417626 0.6309217 3.8941183 -4.751686 3.667846 3.5498466 3.7583854 -0.31883395 -0.15541862 -0.6097474 3.3408146 -5.6516504 -2.115135 -1.100136 -0.7679999 -2.153418 0.36893934 1.6093819 5.139227 -1.891555 -1.6049738 -2.258972 5.3407507 0.9265336 -3.4831574 0.4839247 -0.2668732 3.9356008 -0.3963752 -2.0575163 -2.2392557 -0.12924889 0.66270614 -2.4553633 3.334042 4.6257424 -2.628553 -2.9190323 -0.40797317 3.3660443 -1.8058698 -2.5548425 -0.3526004 0.16127813 -2.600252 1.7569067 0.5005412 -2.5392709 2.3091493 -0.75444055 1.8010292 -1.0353457 0.48810583 -0.68190753 2.7130268 0.18209715 -1.6887431 1.220199 2.3796275 -1.3863319 -0.99551666 -2.614396 0.8397617 -2.312893 -2.4195807 4.215311 4.066983 0.5540401 1.712324 4.7207665 -2.4400208 -4.629848 1.3458271 2.4532127 -1.0310057 2.7397037 0.6371068 6.369484 0.4651854 0.069884196 2.082086 -0.34258682 1.8605633 3.9748642 -3.0525572 -4.1104417 4.3218703 0.33433035 0.20205261 1.0692748 -2.250968 -4.8327694 1.0336653 -0.7244791 1.1438134 3.478138 2.8994672 -0.2608984 -1.894603 -1.2181872 -0.40035355 -2.038984 1.3262763 -0.4062518 -6.5032725 6.9122605 3.40499 -4.2154016 1.6324928 -1.8690898 0.287862 0.7902775 2.5359235 1.5345817 -1.5354872 1.9037582 2.6432579 -0.058392882 -3.0329316 0.93014216 0.3358396 -1.0935355 -0.70826554 0.036581054 1.7350651 -5.172191 4.336997 1.7426901 1.6610601 5.007721 5.3646545 1.7295237 -0.8929301 1.4783067 0.3437345 4.7863665 0.42084467 2.8135839 0.7124784 -0.9412037 -1.1873451 3.543971 5.347032 -0.7480573 -1.2918911 1.7930081 -1.4505005 1.0627332 4.153522 0.45187873 1.8159876 1.7135553 0.10266271 4.427301 1.190552 -3.4901528 3.8874135 2.9541612 5.0088463 3.524808 -4.4519873 -0.7443816 0.9923781 -5.78806 0.18259232 -1.3078934 -2.4190307 -0.26710743 1.5294363 4.405006 5.800391 -1.174251 0.38294792 2.627001 1.5366707 0.20709084 1.5710752 1.0197489 -0.106423736 1.6368318 -3.4637778 -3.5146582 2.4025245 -3.3134837 -3.3256004 3.1386151 0.103111975 -5.296013 -3.4581137 2.9857435 0.17801046 4.659914 4.271927 1.4135679 3.8400848 0.78469795 -1.3664448 0.044065997 -1.5415772 -0.38391548 -0.16566417 -2.6326265 1.6653614 0.2786235 -0.79706883 0.9571804 -1.1119534 3.707053 -2.070729 -1.8195353 1.4832518 2.38972 2.4802155 4.1792636 -4.1177125 2.369708 2.4397774 -0.81494796 -2.6639054 -0.33636916 -1.5879183 -3.2791069 1.613313 5.4557514 -3.9449773 -4.3125286 2.358636 -0.7392149 0.45224726 4.901451 -2.7120364 3.372852 -4.706407 2.188716 -3.4824047 -0.72173864 0.84952164 1.8795788 -1.0160905	Titanium(IV) bis(ammonium lactato)dihydroxide is a bisammonium salt of a titanium coordination entity in which the titanium central atom is coordinated to two 2-methyl-3-oxobutane-1,4-diyl bidentate ligands and two hydroxy groups. It is a titanium coordination entity and an ammonium salt.
9883933	1.8486357 4.0619226 -0.69088113 -5.1205235 -5.909367 -3.5314727 -2.6453657 0.70554566 -2.2407103 2.357832 6.4751167 -6.5182247 1.8398033 1.3938749 -0.5758572 -1.2211629 3.4079287 -1.0371637 -6.100916 4.256102 -4.668237 -2.1917334 -3.467939 -4.122826 -5.6037197 0.0071780607 1.422943 9.352713 -1.93964 -6.4000506 1.6236316 -2.1136677 -2.2843757 6.4504657 7.622457 1.6753559 -0.5582405 3.8590586 1.2836359 3.6037242 -5.049843 1.2910024 2.958731 -4.0087914 -5.600001 -1.472897 1.8442936 -1.0756925 -2.6197672 4.128793 7.3226223 -0.09932281 -0.48368773 2.2048469 3.2334127 2.4956741 2.5997488 2.1679418 -1.629346 -1.7749052 1.5694598 -5.885855 0.47335792 9.055079 -3.045178 2.541653 3.1941829 3.0727837 2.9135106 -0.5744135 -1.2179819 4.7437024 -5.88674 -0.33837798 -1.2338958 -1.8775326 -3.6917737 6.515178 2.0131998 6.987595 -5.7825303 -2.6376293 -2.3581955 6.7355313 4.093721 -5.395414 -0.8545904 -0.050829 10.482833 -3.7086017 -0.8033435 -1.453515 -1.2449025 5.0927067 -1.5214224 5.0426064 0.79762685 -1.766731 -3.5639923 0.6035019 2.5054493 -4.4867883 -4.22503 -1.1003731 -0.81597805 -0.30448544 -4.378182 -4.5914803 -4.3900647 6.649953 -2.297852 -1.6996843 -2.7026114 0.9664531 2.737524 -0.5360354 0.50922376 1.7569927 1.5005796 4.6851482 0.031521793 1.5817806 -3.022866 -1.6989067 2.9602463 -7.3171315 9.518228 5.3608084 0.36106357 4.128443 5.5315704 0.11342552 -10.473894 5.8948107 5.620322 0.8705177 0.33630306 1.7870743 9.639363 3.0106096 -2.3596625 -1.072646 -1.538247 3.6239161 4.3653283 -9.171998 -4.681558 6.2541947 -1.1289996 1.0505532 -1.8528931 -0.5562298 -5.681801 3.4414015 1.2249242 -0.81235075 3.6161413 4.374775 5.962475 -4.1820908 -5.7815723 -0.12174707 -4.528862 -4.9806833 -4.060423 -4.891771 10.458772 6.1474547 -4.9095807 0.20364976 -1.8698456 3.6423635 1.0372621 2.4367325 -1.8220181 -2.3681374 3.5352335 6.220649 -6.379117 -5.386811 2.381072 -0.21219932 -5.5661526 4.1638565 3.9986641 1.939004 -3.9740763 3.3804288 -0.1116835 4.0976706 6.1650257 7.929958 4.5058722 -4.8493123 -0.05635924 -1.1915549 5.9830127 0.6587019 2.1868196 1.4676404 -1.6208291 1.3361887 3.0816722 7.6059184 0.3618163 0.43128413 4.603894 0.6759437 1.5628412 5.496343 1.0042648 -3.5827253 -1.634499 -2.3061671 3.4196424 2.3054237 -3.5222077 -2.7403016 4.003158 4.7859135 2.4306726 0.033082142 -4.5945206 0.30321026 -6.758361 -0.96721774 -2.4659348 2.9600878 -3.4412892 4.7742558 1.1616749 3.0615492 -2.7992778 -3.72403 3.8020327 3.5515287 3.5116916 0.15823561 -2.922095 -2.897211 -1.2488844 0.6362766 -2.5781949 0.28641883 -2.734197 -3.032929 0.85788286 0.35757592 -5.6144114 -1.4475173 5.9938474 1.4451659 1.6707761 0.7469937 -1.0766861 3.1542106 3.4739418 -2.8680766 1.0638983 -1.5480024 -2.1640189 -0.4570823 -2.9339828 0.28762284 -0.6380701 -0.33481503 0.73438567 -0.52108014 5.190547 -1.3005716 -0.8810454 -1.2865627 1.0861262 5.7962236 6.815776 -2.5321083 -2.2977004 -1.6461582 -2.6495235 -4.7215023 -6.746228 -1.524879 -2.7838278 2.5996985 3.410165 -1.3333101 -3.0308354 -2.584186 3.2743335 -0.041104037 6.8055105 -0.68210316 5.6170087 -3.1936336 -1.1985941 -9.188908 -0.31619444 -1.0667435 1.2435737 4.7115746	Gabapentin enacarbil is a carbamate ester that is the N-[1-(isobutyryloxy)ethoxy]carbonyl derivative of [1-(aminomethyl)cyclohexyl]acetic acid. The prodrug for gabapentin, used for treatment of neuropathic pain and restless legs syndrome. It has a role as a prodrug, an anticonvulsant and a calcium channel blocker. It is a monocarboxylic acid, a carbamate ester, a carboxylic ester and an acetal. It derives from a gamma-aminobutyric acid and a gabapentin.
5460889	0.28677452 1.1316398 0.5717159 -1.8218848 0.5420875 -3.7862084 -0.8648231 0.9413402 -1.8291695 1.7759174 1.7662165 -3.7270932 0.22792827 -0.026101023 -0.8926274 -1.3649975 -1.2629181 -1.5120736 -3.4914458 1.8444928 -3.885927 -2.9546912 -2.8272932 -4.0525823 -1.0960364 3.1141224 0.5569994 2.4593046 -1.686002 -3.7901747 -1.2533095 -2.0874424 0.31120563 3.2084804 2.7495873 0.8857565 -2.8810232 2.765405 0.59996057 4.186603 -0.60845906 -1.5599166 0.43340924 1.448914 -3.0182343 0.29875034 0.14846331 0.34020874 -1.367421 1.415516 2.5617135 -0.47589996 1.001186 2.069334 2.5670264 -0.7531136 1.6728094 -0.1810932 -0.91407526 -1.0790514 -1.4759712 -2.6131058 2.1499813 3.9665475 -1.8054473 1.1779103 0.45308894 1.0902556 -1.4186282 0.2002573 0.8848828 1.7819326 -3.030046 -0.65199924 -2.1669033 -0.36353365 -1.543806 -0.9505133 -0.8082063 0.9864945 -3.0245576 -0.7085517 -0.9311271 1.9073261 1.2490187 -1.6149495 -0.65678465 1.9845462 0.36353368 0.7004456 -1.1465544 1.7866061 -0.28737098 1.49755 -1.3095045 0.2682534 -0.16437791 -1.0749705 -0.32183868 1.0380992 1.2163353 1.84218 -0.09625253 -0.35373554 -1.5573164 -0.840032 0.5564658 0.27878255 -0.4587133 2.1778412 -1.1717552 -1.2189277 -2.9688816 0.14700326 0.10400756 -1.4484291 1.7776221 0.30319712 2.7246134 1.9809968 1.2426436 0.7074455 -1.8527964 -0.59390295 0.49752852 -1.9727272 3.746797 2.661066 -0.4853405 -0.15632243 3.676291 0.011691795 -1.6406813 2.6938343 1.1114852 0.09879742 -0.4715271 0.4378147 4.3145604 0.11297266 -0.2966931 -0.0889016 0.8264096 3.3565767 4.3562584 -2.161917 -0.6597707 2.795448 -1.6874338 0.8929392 -0.17699572 0.52377766 -2.3781788 0.25710922 -0.3162779 -0.1771088 1.2198167 1.8220923 2.2591765 -1.0519333 -3.8212912 1.1305544 -0.6334959 -3.2514102 0.84244573 -2.8108158 2.6414642 2.7235994 -1.9273343 1.0580194 -0.7575275 1.7078894 -0.26153076 0.4828697 0.5590182 -1.543051 4.70572 2.309038 -2.2125082 -5.013341 2.9145489 -0.5331324 -1.5441173 -0.1303432 2.3409348 1.1081882 -2.3432167 -1.1997317 2.0720007 2.2815259 3.1305182 3.0894794 0.30643263 -2.0975378 -2.402659 1.2044147 -0.43507698 0.8597907 1.4442961 -1.7983328 -2.8565595 -1.4837533 0.8803692 1.7027371 -0.7390846 -0.81102246 1.5860335 0.3225121 2.012535 0.7112768 -1.2166095 0.088194385 -0.046799988 -0.051627696 1.9601097 1.3553203 -2.7484877 -0.004988879 1.3754656 0.21065858 -0.70726836 1.2081963 -1.61506 1.431803 -5.907139 -0.020920295 -0.99553585 -0.6670957 -2.616101 1.7490405 0.44944185 2.5529115 -2.634008 -1.8828375 1.1420826 0.5340272 2.437916 -0.8267999 0.8377213 0.08602704 1.9911683 0.5911703 0.9491826 -1.0046724 0.5021482 -1.6255286 1.1998166 -0.65033346 -1.6718569 0.5289341 2.3308697 0.7975987 -0.7411637 1.5424898 -0.9297703 0.4017006 3.2015593 -3.8852575 0.12635835 -0.22823319 1.3869703 -1.855153 -1.6113982 -1.5834872 1.5658785 1.3650783 2.8155322 0.6924418 4.0214972 -0.68840784 -1.2957832 -0.4940898 3.4344697 3.363424 3.0464306 -0.5522359 1.1293266 -0.70498127 -0.83296525 -2.4739728 -1.8941054 -1.8610299 -1.8756697 0.54457283 3.0396662 -0.025579683 0.87279844 0.4504394 1.6792213 0.022807203 5.73121 0.9835895 1.8271835 -1.8812912 -0.46766716 -2.8226874 -0.20974892 1.0229465 2.270152 0.3776608	D-methioninate is the D-enantiomer of methioninate. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-methionine. It is an enantiomer of a L-methioninate.
14392217	-0.91762006 9.831902 -4.556169 -2.7560687 -3.5802648 -7.0345526 -9.719387 2.9652708 -0.68154854 2.6738613 10.035643 -10.851099 -2.442576 16.042467 4.3794937 -2.4286752 11.94237 2.3969617 -18.975964 6.9768076 -6.3795176 -6.449786 -3.5577648 -6.6739397 -2.3301532 -1.3829648 -1.6569316 12.450525 -4.660969 -8.080985 -1.4507943 -2.0786142 5.1024 7.0241385 4.0772843 3.8082275 -0.2644815 5.566751 -2.1894107 -1.1964731 -2.61212 5.949757 2.7876225 -8.529038 -1.3112602 -1.3633076 8.35398 -3.858508 0.22427802 2.6324801 9.782422 -4.1536427 5.435841 6.475597 -2.7427244 1.6598077 -6.35416 -6.6785064 -9.202454 -3.3047895 1.6882609 -0.7947808 -3.0110998 9.532269 -4.315654 -0.12678492 0.957831 3.9756083 -0.30562174 3.3304036 -0.503706 1.5170668 -6.1998043 -0.053701304 -0.26883754 -2.9011035 -6.10251 13.895363 11.767428 13.365728 0.2506189 -7.118159 0.6691678 6.0225716 -1.9542568 -3.4452608 1.8081043 -3.3275416 14.619364 -6.5736623 -0.06491943 -5.4936895 -0.83798784 0.66065335 -0.87166256 8.545695 0.9474446 -1.0159031 -5.6952586 0.82463557 -2.276863 -9.145743 -12.005745 -1.974121 8.018983 2.5190353 3.217319 -9.070494 -2.2550209 8.019054 -4.8538914 -2.6147873 -5.270395 -2.5869904 14.76289 -6.3977814 1.896108 -0.66873395 6.540593 10.200809 4.8736577 -1.0038694 -12.100596 -1.14776 13.335209 -13.779195 12.502422 9.452146 -0.8631202 8.411683 8.351233 0.004090976 -15.666487 6.9630795 17.968307 5.6568723 0.58633435 -4.115925 5.961395 13.539753 -5.2553334 -3.6337218 -1.7116369 7.6863127 13.745149 -7.6385665 -6.2185926 6.3303876 -7.6166635 1.4124966 9.364301 -2.1170692 -21.762253 2.5452359 -2.4332144 0.09337657 9.396429 4.7414284 3.6428537 -10.599241 -6.403591 -0.87140584 -11.70282 -5.055493 6.195848 -8.485878 18.586086 7.3133664 -9.755181 -5.026365 -0.20402709 1.3833345 9.647828 -4.5569215 3.077839 -3.1493952 5.6173773 4.3181963 -4.227379 2.3862112 6.276141 -0.6266602 -8.735978 -2.6977713 7.420098 -3.7704265 -9.871726 7.4035296 0.22440976 0.73335755 10.066033 0.65566534 1.1402534 -3.5760126 -5.600364 -1.4475026 5.877701 -3.0739362 -1.5180539 0.14575553 4.0524616 -9.1189575 2.2589316 5.9957724 2.8860574 5.0511723 2.1075225 -5.044096 9.001247 5.249876 -1.8727143 8.021963 -0.24158373 -0.08165744 9.457843 2.5272236 0.036069855 3.9755566 -2.6792223 -0.7395745 4.5970926 -14.125046 -7.9578958 -5.145191 -13.314677 -2.716933 7.73152 -5.9223914 2.6547573 -3.8307962 3.4557822 10.670436 3.2836974 -3.5243049 -4.057225 -0.99246377 0.36803317 1.34029 0.5593489 -5.3164787 3.1747596 -10.992117 -7.7821684 0.124060735 -1.1116786 -4.783093 6.307067 3.2386587 -5.8937807 2.2813025 6.4317036 5.4181423 7.321865 -0.13420807 -6.122953 1.8539952 4.6021714 -8.988116 2.025979 -9.15277 -2.1688514 -6.118248 -10.552821 5.3156834 -8.930738 -0.51686776 -3.1054707 -0.51887417 3.0688674 4.3282394 6.899425 -5.4540157 0.7545723 14.391734 16.723688 -2.6322489 4.4171853 4.907341 -0.8266202 -4.125727 -14.599597 -12.028405 -11.4220085 8.427217 7.4140406 -6.661643 1.4160314 -1.5709631 10.361052 1.0336246 3.5329394 -0.30818766 18.761705 -5.995418 3.2027097 -8.148437 1.9959134 0.41723102 3.562158 7.4919534	KT 5926 is an organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal, a tertiary alcohol and an indolocarbazole.
297	0.068994336 0.09204553 -0.092765704 0.07716302 -0.015492665 -0.031837907 -0.0816538 -0.058808327 0.007716251 0.12176084 0.1443315 -0.17935833 -0.076684035 0.06890314 0.029433496 -0.08720579 0.048538335 -0.053656705 -0.12416824 0.101428196 -0.09078057 0.03777287 -0.105976105 0.09054044 -0.022420635 0.062305003 -0.09297232 -0.025527775 -0.03660672 -0.05531928 0.029799996 -0.0365157 0.02366726 0.13368927 0.054066014 -0.048811596 -0.0639285 0.081829704 -0.045615457 0.06293851 -0.08677854 -0.07266939 -0.093600035 0.004017894 0.008165502 0.00108371 0.12900935 -0.17691119 -0.1883248 -0.0371824 0.1599868 -0.03233379 0.12890908 0.12901443 0.10381807 0.1515826 -0.05194285 0.053411506 -0.13261768 -0.028032051 0.23955098 -0.15262827 0.004924869 0.095239095 -0.05445292 -0.0117777595 0.056499913 0.19107242 -0.093823895 0.10506718 0.0018499164 -0.06964326 -0.20763664 -0.072232686 0.00973705 -0.084269084 0.008484271 -0.010319049 0.23638676 0.15110847 0.053331412 -0.025852686 -0.12620158 0.19283308 -0.04977497 -0.14366157 0.082159735 0.0939112 0.13837336 0.075250715 -0.023980625 -0.034180295 -0.13115366 0.04132661 -0.19855702 0.11939243 0.13856708 -0.037164867 0.036404457 0.084649496 0.1345288 -0.063164204 -0.19433121 0.07697117 0.07391252 -0.043818064 0.071913056 0.06141803 0.011632683 0.04789304 -0.118012175 0.12971427 0.07185981 -0.014302092 0.11426764 0.0051520513 0.009327864 -0.082229674 0.013654741 0.060650583 0.09016311 -0.05223754 -0.10190122 -0.045140974 0.05868438 0.008041844 0.15765041 -0.051773183 -0.00844467 0.15177317 0.033038855 -0.017928366 -0.056859996 0.05542883 0.118363455 -0.06900902 0.20051464 -0.010880329 0.08823177 0.042662453 -0.09076986 -0.05819642 0.006991495 -0.0038595046 0.07040264 0.051136952 -0.06269707 0.1296144 -0.044732697 -0.040579677 -0.015299134 -0.07353157 -0.09752527 0.009615119 0.0019730527 -0.007491187 0.16608912 0.02921309 -0.0648694 0.048612613 0.019812267 -0.05877886 -0.18756282 0.09374766 0.10296371 -0.074339956 0.14711973 0.07612787 -0.07056328 -0.13626361 0.034992997 0.020304127 0.089174464 -0.016250383 -0.020454928 -0.017863052 0.15463918 0.14226384 -0.0085018715 -0.018117473 -0.066864476 0.09702489 0.018335933 -0.15147667 0.036535624 0.006841543 -0.10890648 0.12466418 0.18239911 -0.02030123 0.14219363 0.13150492 -0.03853278 0.04908176 -0.13773783 -0.001011074 0.13405605 -0.043522585 0.039301205 0.04645474 -0.040574484 -0.1993061 0.10550906 0.2131746 0.014324486 -0.048898287 0.07223702 0.03347174 0.08956069 0.18915452 -0.08711158 0.109172404 0.06116039 0.039091896 0.0981592 0.08759948 -0.07004071 0.095127806 -0.011116069 -0.018948833 0.02622431 -0.26915687 0.0143528795 -0.034021817 -0.074233055 -0.1801662 0.05670546 -0.1261571 0.13435496 0.040572662 0.10818817 0.15929274 0.0030741422 0.07234307 0.07698844 0.07531068 -0.0318734 0.056917705 0.015355143 0.0037139996 0.088861175 -0.1843984 -0.10226139 0.045487907 -0.085532196 -0.10174126 0.15599345 0.01569739 -0.10849292 -0.06265948 -0.0073336023 0.11298663 0.109129526 0.19205682 -0.052791715 0.102629274 0.06107142 -0.09953484 0.124831825 -0.011851062 0.009776138 0.0032378952 0.022411318 -0.026187966 -0.00785572 -0.1109569 0.029184831 0.04611345 0.116546795 0.07579702 0.08817858 -0.051698457 0.057857793 0.1834639 0.13674532 -0.15410002 0.110761754 0.0921869 -0.07425491 -0.06878071 -0.09111823 -0.13751653 -0.1837523 0.058934055 0.16435957 -0.15986803 -0.055970166 0.055442356 -0.007229928 0.0008250271 0.19222276 -0.14932282 0.12692216 -0.114340656 -0.051476214 -0.16583762 -0.08722204 0.04932619 0.21844268 0.024016	Methane is a one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161℃). It has a role as a fossil fuel, a member of greenhouse gas and a bacterial metabolite. It is a mononuclear parent hydride, a one-carbon compound, a gas molecular entity and an alkane. It is a conjugate acid of a methanide.
126456475	5.277031 11.653984 1.3078468 -6.964125 -5.2424617 -8.07072 -8.198533 1.4829161 -11.481539 8.318939 14.713025 -6.46734 5.311024 4.702982 2.9595833 -4.1935587 6.4168353 5.5467997 -15.191463 5.003864 -2.777906 -3.8497148 -1.3075262 -9.322503 -8.202662 5.7468605 5.6428742 14.180224 -5.4787197 -7.0616617 -0.7508776 -6.8212657 -5.4876227 5.208543 17.128897 8.920459 1.4555299 6.612244 -1.2811438 5.8657055 2.8929195 -8.944038 -1.5882906 -0.2606962 -8.705745 4.418238 0.11295308 1.2508485 -4.3542805 2.9050388 10.190817 6.782385 7.4953732 6.499646 1.8379759 -4.588852 -1.9001193 2.2094197 1.3065742 -5.818429 1.2604723 -9.8341675 -1.377171 11.338701 1.824457 0.7933507 4.6836433 0.42500126 5.0627117 -12.8637705 7.3462276 0.3156572 -6.3237658 -0.45606017 -2.6826394 4.369872 -6.180227 8.991853 4.7951097 4.8228936 -4.2403884 0.8153323 3.5712066 11.873029 2.2827911 -2.92995 -3.8952653 -1.1945057 10.685258 -7.8732944 2.1378696 1.281167 8.041682 -3.084382 -3.1262853 2.1792197 -1.9690558 1.4419823 -1.8253804 2.8957055 5.7253895 -1.0536656 -6.4275208 -3.5656 -6.5834537 5.534068 -3.7949526 2.3645387 4.88615 6.021952 -6.138246 -2.0225735 -13.3931875 -6.1224604 -1.046714 2.0583475 -10.310902 8.65134 6.7242875 10.595292 14.977244 -0.70630175 5.4801564 2.7921467 10.24947 -19.604578 10.643633 14.916671 -7.568686 9.579377 10.558058 -7.0625267 -4.9807725 0.86083275 8.619753 -6.995895 2.3953643 -1.1895599 12.797055 3.866373 -1.2341826 0.2673996 4.2246313 6.4651117 8.914359 -16.542099 -3.4929447 8.926552 -6.924105 -2.6034718 -2.6802938 -3.5064957 -12.503009 3.1949608 -0.11673201 -0.79118836 -2.2532775 9.28335 13.681729 -3.5343702 -10.89196 9.130029 1.9614444 -5.919795 9.7013645 0.9176334 2.3044322 9.996673 -2.166591 5.2878184 -3.0680523 9.837884 -1.291737 3.2632139 -1.6824095 3.5167422 12.327838 3.5418599 -5.1411037 -5.416434 1.7830572 2.811552 -8.078977 -0.4082799 7.0565376 2.3542285 -5.758757 -2.3441038 4.6102247 7.9186554 3.8900635 12.0253935 2.2215345 -4.280786 4.478342 7.7119946 8.718631 3.12966 6.574914 2.0227764 2.6613996 3.6323562 1.9871229 -1.4546584 4.8835597 -4.3794518 1.3013606 -7.4917297 5.9757338 -4.20553 -1.2486002 3.0225337 7.7412677 -8.609871 4.792654 -4.3356752 2.7685692 -8.527784 5.5558686 -4.1187344 -3.0567951 9.521361 -5.1202497 3.7407978 -16.104925 5.3485384 -9.072472 -0.89706564 -4.8571496 6.854396 6.059 2.6982036 0.99072915 -5.259447 5.856202 -3.4293427 8.283934 -5.3326097 -9.002924 -10.206769 -3.8983476 -1.3645691 1.7790147 -5.1451497 1.5462081 6.5804067 -6.04632 0.9323211 -5.1361775 12.305545 10.472315 3.457143 -0.28870803 3.8134487 4.193426 -7.1824646 11.803511 -0.58106816 -9.788884 -5.3743086 6.956331 -5.1923695 -4.4831915 -4.376882 1.2814418 5.0383105 11.053307 -2.8757417 9.34467 -3.1810124 -4.7126327 -1.5333076 -0.92897224 2.7378142 -0.35215086 13.712876 1.6930448 4.2051077 7.019181 -5.5472784 -8.998416 9.05595 -4.8207407 4.5622773 8.886934 8.419543 -0.3265184 -3.9057448 8.328956 8.184414 5.686099 2.4989352 5.541833 -3.3191051 2.0873923 -0.6511249 0.094205245 2.4025955 1.85326 0.46301827	(4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate.
46878552	-7.2457395 8.09049 -0.03297454 -5.5397167 -2.8793433 -14.672932 -20.847776 -9.942385 -1.1091951 4.3407116 28.364391 -26.728481 0.23346184 42.796337 15.9445505 1.4691293 15.581074 3.553458 -30.612963 23.654673 -3.375239 -4.4767866 1.7765659 -20.223812 -9.027083 2.0731149 -9.46761 37.7777 -7.412737 -3.3778129 13.149623 -9.313065 8.830561 16.602554 8.748057 6.975143 -4.69879 14.751909 3.1515741 -8.439148 -3.7014284 9.575041 -7.6753855 -22.003317 9.368935 -28.513838 16.637169 -22.132286 12.301178 14.595401 16.4276 -14.56674 13.360727 11.797243 6.1474996 5.3938265 -8.683226 -3.6082253 -12.785618 -9.3888855 -13.203698 -11.473573 -16.182148 27.845594 9.892917 -14.115056 3.0681903 -4.0962243 8.786577 11.657915 2.2920506 0.029750079 -5.5077524 6.76361 -3.5318933 -7.9471226 -28.284492 37.86119 21.882614 22.009495 -7.757464 -12.708537 -6.552028 3.8127031 8.389932 -5.0381055 -9.238202 -10.6486225 47.739513 -12.170198 -9.859072 -6.0407205 6.823289 0.7990632 5.972085 7.9823303 11.062766 1.2183774 8.1472 0.40183142 8.492706 -24.208323 -19.656286 -8.912048 -4.386663 16.389423 1.0468785 -32.382072 7.826109 18.24248 -12.825264 -1.1344057 -19.942814 -0.82274634 18.533377 -3.7210166 0.827932 1.3780063 6.1017036 8.523211 19.661722 2.697121 -7.057128 -0.54210746 24.026918 -40.100876 29.223028 13.644215 -15.245944 17.510647 12.432423 -3.4710324 -26.751657 13.598184 27.654354 14.96787 5.547065 6.202414 17.234802 18.572964 -22.738537 -0.7394984 -11.767773 4.483126 23.626633 -28.991282 -6.437817 7.8593535 -16.41603 11.657703 12.836513 -4.628791 -33.52924 7.2382965 -9.2827425 15.504281 18.956844 6.5820055 20.938229 -19.11441 -29.012785 3.5088959 -13.708569 -10.354136 24.61463 -11.621537 26.49506 26.596525 -13.14527 1.1837629 16.743902 12.794637 11.46715 1.4773477 5.232404 -6.272339 14.854345 19.337423 -20.902506 -3.8113174 8.454985 7.1294546 -16.063208 -13.620132 17.32809 -8.517594 -16.433332 13.868273 3.6006997 13.075873 5.1264796 4.1925235 9.461254 -2.716568 -9.570627 -3.9195657 6.10331 -5.719917 5.869543 2.0960684 5.1381545 -9.061214 14.153764 13.357721 5.3201413 -3.5395267 -8.148681 4.0626893 3.5071745 15.679145 -15.49898 4.5154004 1.9517068 -11.466887 8.307038 6.3752193 -4.6305003 10.377018 7.0190034 0.7802463 16.982328 -16.926008 -16.833464 4.3068914 -25.801886 -12.313696 19.020208 -5.315158 -1.9587888 -6.7976832 15.198727 26.222015 -2.0893884 -16.15174 2.0520597 11.312711 4.144617 2.1772516 -8.79794 -1.2256192 0.31345472 -11.810806 -4.4052596 -5.5941763 0.88743556 -2.0450666 14.466179 0.17599353 -4.7967386 1.4900916 -5.3453455 14.447452 19.158447 -4.6938405 -7.22897 -1.5803378 6.7545724 -21.384623 2.918402 -13.767354 -7.3546305 -14.060827 -9.9916935 4.91862 -9.370239 -1.7037301 -13.78311 0.99644816 2.540872 9.740838 1.0930934 -17.403639 10.355466 26.012255 28.162523 -6.6875706 7.247444 4.369412 7.899098 -8.606179 -34.509567 -16.67691 -33.828575 14.690193 22.855915 -9.143165 18.605742 -4.8110332 15.506558 -2.7441025 8.112335 3.4410677 29.40353 -9.463162 12.57348 -18.085316 -3.6537535 -5.674285 6.2742357 24.930138	(1S,2R,1'S,2'R)-doxacurium chloride is the dichloride salt of (1S,2R,1'S,2'R)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium chloride.
126456528	3.643543 6.313745 2.5133967 -12.084469 2.3336585 -7.7296863 -4.5894337 9.242527 -9.730272 5.9482107 8.981709 -14.168924 3.1077483 -4.9524083 -2.881334 -7.5858912 -0.74999654 9.522124 -14.109692 -0.92631054 -7.7338166 -4.9636803 1.4004676 -21.173792 -3.7039266 11.920625 1.087743 14.767368 -10.079024 -9.602663 0.9524728 -8.046108 -1.5227911 10.128074 11.848195 10.028697 -7.7807713 21.833464 -2.9567044 12.736209 -3.7338958 -14.584279 -1.0080976 -4.4744496 -17.658342 0.44562006 -4.3844986 5.667724 -1.8132442 10.518591 11.174579 6.4910817 9.429488 9.8025675 7.1725526 -11.88491 2.2935631 -2.7473006 1.1500361 -5.2198076 -2.9963613 -17.94165 1.6569612 20.94811 9.164304 1.903087 -0.7507243 -2.336748 7.0222864 -4.3791413 0.7237413 -2.0768719 -8.187241 9.631344 -3.8288045 0.8073969 -2.0205116 10.153825 3.194749 2.544098 -11.0763445 -2.7432153 0.8981567 12.094182 3.7548952 -0.92844254 4.672263 5.0361805 19.21181 -10.438813 4.5252404 10.62217 10.30722 -1.9097527 0.8428035 -2.1795979 2.2890108 -0.98719555 8.504191 11.027518 8.280735 7.331395 -8.876681 -1.9900237 -14.91186 9.443234 1.9767601 1.7665181 5.6535044 15.436252 -7.705313 8.739184 -14.393252 -3.3194237 0.36922467 -0.6822623 -2.9456282 7.360184 9.989517 15.62904 18.908401 5.9070616 -8.490451 -1.1400809 6.4298997 -24.326286 12.179832 18.69631 0.6802248 10.518489 19.330492 -11.619638 -7.0133233 6.696128 11.4771 -5.0314207 6.8109045 5.323199 22.673595 -0.012829319 -11.222264 1.9402393 0.95951366 8.353413 16.964691 -25.323753 -8.434917 16.623281 -13.5931015 2.4771621 3.608844 -0.95393634 -12.565309 5.0778704 -7.7463818 5.312404 9.479653 16.82587 24.386461 -1.5263491 -17.883434 4.4492397 -8.498341 -12.327895 11.763425 0.94542867 9.540978 15.738437 -8.415614 11.949097 6.7207193 14.0177965 -2.820913 3.176926 -4.125991 -1.2730219 22.324059 8.341023 -20.256458 -20.969145 3.3057966 1.8752826 -8.034154 3.0125327 12.435005 8.250697 -5.0528226 1.1219988 9.012546 14.936045 4.060888 21.868513 -4.1646366 -1.8430051 -1.004774 2.6673594 3.697283 11.404257 8.894505 2.866801 -11.362495 -0.6046321 5.631257 5.9394593 2.861826 -12.54553 2.2050476 0.07284039 1.4712925 1.8894265 -7.7077193 -0.06770018 8.686304 -16.184189 2.1531053 -3.0805602 -11.097549 -4.7187424 15.185148 -6.0257974 -6.2271748 11.476624 -9.9575 8.714406 -30.351381 4.87033 -9.021052 1.4516968 -11.271045 11.815626 1.7818635 3.1993513 -9.326769 -9.023396 2.5386927 1.7303475 19.57285 -0.24565317 -7.9264107 0.6217887 -2.5080774 -4.365128 4.748725 -3.4334543 4.320061 4.6412435 3.880637 -3.938562 -7.9376006 12.826495 11.246778 -2.1620338 -3.177348 3.3583777 2.937875 -4.952515 12.0870905 -11.2668085 -11.299481 -7.437328 3.3692427 -10.030413 -1.5799289 -6.5730443 9.220153 0.98826396 1.9953513 -10.54531 12.759093 -5.6849155 -9.058141 -6.7379475 3.3893259 5.198948 0.99153304 18.444426 -6.8574247 -6.1233044 11.17047 -7.934988 -10.323278 0.16318484 -4.2682314 -3.9755497 13.519609 7.838255 2.5414312 -3.9857843 10.773398 9.143297 13.859084 4.200791 9.722476 -1.057963 5.5669107 -12.433672 9.787234 -0.43879676 6.561334 8.916265	5-[(9Z)-octadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-octadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 5-hydroxyoctadecanoic acid and an oleic acid. It is a conjugate acid of a 5-[(9Z)-octadecenoyloxy]octadecanoate.
196402	-5.7950654 9.3314905 -5.284139 -4.353369 5.206756 -22.243755 -11.390669 4.9757924 -7.260149 5.3472 14.222995 -18.331596 2.8840435 23.349535 17.188885 2.3522322 9.6560545 0.9719063 -24.159468 11.291326 -7.51705 -12.510832 0.7989263 -17.071695 3.8773663 5.2387366 0.2420137 19.829588 -2.5132759 -2.7909138 2.515163 -6.5697627 11.560509 10.471974 -0.105611116 3.1698146 4.8291874 4.127941 -2.3280988 -7.73675 -9.251058 5.796255 2.8411915 -13.544421 5.5908356 -13.700473 17.399664 -10.741006 3.0213058 16.594334 15.036955 -1.2989907 9.271098 5.3521504 -0.9412394 6.098216 -18.809717 -8.39027 -7.1906805 -1.6977155 -9.03258 -2.9937313 -7.7738137 4.9192314 0.73462534 -5.698493 3.4432662 5.5949316 -4.2178903 6.307477 5.387478 2.3919923 1.3481772 4.5394087 -2.4523616 -11.481288 -18.75554 24.472612 20.041386 11.355973 7.3609805 -8.187859 1.7731013 -3.443204 0.8679685 -6.247761 1.1830872 -10.346077 23.403587 -8.82187 0.29503596 -16.634628 -4.155287 0.255284 0.49250773 0.90447986 3.9947581 3.99785 -13.990822 -2.4698887 2.3026175 -18.515505 -19.523537 -2.8882558 17.955364 5.726919 -3.056232 -10.954584 6.895653 -2.2149746 -10.2025795 -5.3296094 -4.2862306 -4.8540444 20.831264 -14.278357 5.9031334 -4.00619 6.392983 16.06613 7.84529 1.1680456 -12.065641 -6.0988417 22.558693 -20.394596 11.823059 15.961945 -8.969441 5.574071 5.1078696 3.5365992 -18.277355 -0.83615226 24.133062 15.579733 -3.2397566 -9.218187 6.0893316 15.821001 -5.793562 -2.7408984 0.5312299 11.13238 26.14358 -16.306803 -1.193254 0.9513103 -20.35359 4.7009544 21.592682 -8.936815 -33.29896 6.09465 -7.631403 4.669856 16.645893 -0.95893824 -3.1117487 -22.561502 -7.5811124 -0.37066868 -1.8038073 -7.874628 15.702531 -3.2966075 28.76186 10.290295 -8.237836 -17.366491 -5.3720546 2.6224728 19.25564 -5.3747354 4.9479637 -7.2500653 7.3176155 2.5889862 -9.890391 12.031372 9.111213 -1.1907655 -23.435665 -9.946782 10.20809 -4.1619287 -11.411435 -0.01996722 -0.59163314 4.146706 10.492016 -6.05391 -0.06779571 3.1468425 -17.846144 -3.177324 11.417179 -6.549398 -2.62225 -0.781065 9.935935 -23.911821 5.5847826 8.803976 3.1866527 -5.10287 -5.6136785 -6.4581738 12.858478 6.662534 -1.3642037 14.159299 2.0519333 -7.232146 7.623983 7.264401 -0.84500813 7.590634 -2.93581 -11.892042 8.611795 -26.189125 -14.875174 -5.070813 -14.778543 -6.5912504 11.093533 -6.9824305 0.65327644 -7.6312113 14.582224 22.049526 9.570022 -2.9568348 -9.656853 -0.43262726 -7.951276 4.485337 -0.9707537 -9.900048 -0.57641643 -16.000105 -13.30132 2.3611505 3.2464697 -5.9677567 4.8190875 -2.8206325 -7.023383 1.2764461 5.4036193 22.78387 3.2527351 7.162188 -8.017386 0.91747767 9.620331 -16.117697 -3.5315816 -11.514731 -4.501207 -11.1598015 -10.859789 6.0968857 -22.929207 -1.7753745 -2.1611152 2.8208172 0.6753094 13.33089 5.3985524 -9.133944 -1.3872334 22.608433 23.655052 -7.353542 10.732224 14.924381 4.8167377 1.1526836 -23.992495 -16.840582 -11.068799 18.41787 14.244568 -13.312101 4.7809286 -3.7994466 19.57387 3.436749 -2.0515835 0.39632767 19.553305 -1.959625 5.9729786 -14.394731 11.006575 -12.0566025 4.3255253 11.379209	(+)-alpha-viniferin is a nine-membered macrocycle that incorporates three 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuranyl moieties as part of the cyclic skeleton. It is isolated from Caragana chamlague Lamarck and exhibits significant inhibitory effect towards the enzyme acetylcholinesterase (EC 3.1.1.7). It has a role as an anti-inflammatory agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a polyphenol, a macrocycle and a member of 1-benzofurans. It derives from a resveratrol.
51351675	-11.40854 30.518925 9.109545 -19.163876 -25.84271 -58.07487 2.760948 -7.0127907 15.208606 12.900539 18.205648 -15.612685 -19.333061 1.6759951 3.1032674 9.710894 19.566933 -19.242434 -64.908165 39.91048 -22.328579 -68.20496 -36.429157 -19.554758 -15.576134 11.325353 24.10677 29.638573 3.6203737 -29.867294 16.096249 -31.104708 -1.6484245 33.851376 38.986538 19.786144 -18.856478 31.07115 -4.2438374 9.144041 -31.756607 25.4845 15.51712 -5.045404 -15.828696 -1.0494227 -2.174376 25.397612 -26.951265 50.66868 34.80934 -5.1870456 23.684593 18.06774 28.885128 13.634385 4.1934824 52.82635 -6.4544096 -12.115849 30.21311 -27.429585 16.95605 43.83299 -29.619663 -5.2576294 37.791553 10.549907 5.0943666 -18.2878 1.7745771 18.359985 -45.993984 -1.3773181 -0.6031146 -10.656818 -38.765766 29.430414 12.596177 18.347637 -42.345947 -29.45505 -14.124988 19.114746 28.754477 -27.688795 21.220785 10.606487 42.51345 3.5409207 2.0079303 -5.7362823 -2.261847 26.601501 -9.714193 28.084984 25.307611 0.70114076 -20.62831 -16.421652 37.033844 -10.316839 -44.22422 -23.257195 20.297346 -1.0042627 -30.893038 11.296914 -2.3452692 33.81184 -25.008705 -4.004056 -6.0541244 -1.0673646 46.328583 -27.31818 -17.191 28.219284 29.566835 22.283121 9.11286 13.187503 -32.596455 -12.199542 33.819798 -43.146095 41.699707 50.22646 -32.643135 25.409405 1.799834 33.416378 -68.742836 47.83189 66.40885 -5.6843386 0.73009104 -5.980347 81.95339 33.728725 -16.56907 -8.045573 0.787093 26.355192 57.894928 -56.56971 -22.771086 47.44658 -20.058064 -0.2739526 -3.6441894 23.537088 -45.29487 17.93869 25.429016 9.345731 61.496964 36.756527 54.582516 -19.198668 -55.93605 -12.058192 -33.783455 -6.104686 2.4147933 -14.374311 75.12511 20.138172 -44.163876 5.148339 18.119917 29.669744 31.199183 -8.492734 -17.859259 1.8265198 74.8244 64.09972 -24.67116 -16.491919 -19.306105 -11.264308 -40.344215 26.499601 12.275426 7.8990536 -4.062561 -1.9873381 23.317776 6.712588 34.198875 25.457026 20.585108 -2.1283073 9.968823 21.897272 34.01499 11.045607 15.537215 0.7987482 -3.557667 10.03032 20.600752 37.332664 17.344604 -5.8953533 16.390919 -8.934036 7.7984886 18.781162 24.064606 -4.799355 -15.808899 -1.5082663 6.7858963 20.344694 -21.750065 -10.590015 27.20995 -2.2036712 6.7986383 13.77166 -18.27992 40.95595 -40.920494 -14.743529 -22.022243 36.942375 -10.728897 30.995169 6.527608 12.498276 -5.0030017 -5.4516063 12.918234 -5.938425 15.119949 6.930022 -49.55328 -37.95983 4.090146 6.0585446 -7.278318 -9.148556 27.956089 -9.418476 -6.0883036 -10.695911 -22.055056 -1.269393 28.709839 12.267342 -14.199526 21.987188 6.7580614 9.472612 14.105645 -26.069841 -7.53365 11.422466 -17.038622 -26.59234 8.438345 0.8235546 4.880461 -7.6206937 23.480223 12.643447 39.062187 -25.843742 8.706443 7.2737985 -11.811012 11.549362 45.131897 39.651268 -12.9628525 -16.357605 9.591578 16.00555 -14.809195 10.43763 12.324745 9.948331 32.499004 -23.634302 -22.977037 3.9598413 33.633656 3.7296066 39.691414 -44.237637 67.29451 -22.378979 -6.555484 -70.202644 -14.156292 -16.523733 35.703117 24.866266	[8)-alpha-Neu5Ac-(2->]6 is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 6). It is an [8)-alpha-Neu5Ac-(2->]n and an amino hexasaccharide.
71728441	3.7295911 8.087401 4.2804523 -11.554096 1.2703257 -8.040529 -5.7386813 7.886568 -8.182513 5.884859 10.064497 -11.1727915 2.904296 -5.0781913 -2.7871995 -6.279898 0.2988598 9.328362 -14.786407 -0.72108996 -6.890833 -4.058549 1.5385623 -18.442749 -3.8604407 9.5958805 0.7348465 13.629665 -9.046471 -9.066571 1.8350656 -8.5560465 -3.1023815 8.368223 11.985766 8.675622 -7.1595135 20.378204 -2.1027389 10.569582 -3.4175622 -12.750776 -1.4607954 -5.4538403 -15.228755 0.040443003 -3.7622273 6.4347553 -2.0154755 10.660475 11.428758 6.179961 9.076964 8.218147 6.917536 -10.80811 2.3224502 -1.9645207 -0.19132851 -4.899792 -2.9137735 -16.09815 1.3824153 19.276293 7.9125395 1.7434293 0.43991318 -2.2896795 7.459412 -3.2424502 -0.14350483 -1.4115173 -7.9443316 8.543297 -4.0224695 0.73702633 -3.368972 10.411368 3.069586 3.0065212 -10.268676 -2.1956882 0.37496978 11.090382 3.9671316 -0.09254515 5.2032857 5.7828603 19.206226 -10.41491 4.507835 8.759774 8.968219 -1.445083 0.6262739 -1.664105 3.6398497 -0.24875486 8.613776 9.594607 8.247139 5.948648 -8.037701 -1.6907876 -14.355305 7.4220886 2.4325895 1.0581455 5.0206137 13.787538 -6.6030602 6.8380017 -13.27745 -3.3006222 1.2916226 0.34511006 -4.500343 6.7499685 9.4893265 13.384026 17.798145 4.6915636 -7.8817215 -1.5554986 7.0305066 -23.74835 12.060313 17.818354 1.7756975 11.428025 17.27756 -10.035667 -6.803547 7.6592517 12.315043 -3.377172 5.8039684 5.077946 21.105593 1.8681505 -10.821095 1.490978 0.19243687 6.9792233 17.163473 -24.14811 -7.300617 16.58774 -13.202477 2.4057918 4.0880237 0.43473995 -11.74206 4.1825895 -7.2534423 5.4305573 9.286459 16.347763 24.12424 -2.695879 -17.465351 3.578582 -8.315083 -11.519261 11.49434 1.0236201 10.25328 14.484364 -8.732608 12.105086 7.5289345 13.46299 -2.4431376 2.66818 -4.2508597 -0.70451117 21.39365 8.568273 -18.441156 -18.59578 2.0074286 1.910529 -7.8426986 2.946644 10.766232 6.6996593 -3.382811 1.7564675 7.901434 12.906352 3.3289666 20.650068 -2.9149892 -0.86038095 -0.1300037 1.741154 4.186788 10.832235 7.63306 3.3046737 -10.016605 -1.0102738 5.550694 6.068367 3.2261894 -10.593916 1.4502319 0.25017637 0.54081887 2.4315128 -7.5176945 -0.78942055 8.250984 -14.40644 0.70281076 -1.4749398 -9.368276 -4.2847266 14.959377 -5.1162086 -5.3732686 10.857475 -9.2146845 8.979961 -28.053343 4.491335 -8.316016 1.6639867 -10.041934 10.012758 2.9892266 3.6967013 -8.001307 -9.091103 2.43731 1.9247749 18.80308 -0.29406685 -8.58546 -0.28001428 -1.7940325 -3.7170403 5.281895 -3.9834447 4.677296 4.8425117 3.1167831 -2.9950414 -6.2077336 12.913757 10.159887 -1.4661994 -2.7022681 1.2631183 3.878882 -5.525663 10.587638 -11.379034 -9.9712105 -6.176321 3.3540156 -9.517412 -0.6772433 -6.7185297 9.287492 0.008647844 1.0368519 -8.6845045 11.906115 -5.709884 -7.7952847 -5.77206 2.5851033 4.373186 2.296919 19.02619 -6.345366 -7.067638 11.383737 -6.145327 -8.590756 0.19143775 -4.9895253 -3.167333 13.56817 7.5072794 3.06026 -4.739735 10.359116 8.783015 13.165725 3.8713706 10.655326 -1.3289024 6.7604074 -11.380178 7.9046392 -0.82428896 5.8170233 8.236235	1-oleoyl-2-lauroyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where oleoyl and lauroyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid.
71581204	6.1842356 18.934967 5.8466554 -12.335286 1.2607288 -21.27869 -6.9374986 7.606101 -6.829668 11.390888 17.421518 -15.880094 1.2645051 2.0755863 1.1973763 -6.714301 7.1662464 9.303532 -31.979984 7.055471 -9.745324 -11.300433 -2.6064093 -23.029856 -13.041428 13.51223 2.7131155 22.078007 -10.017385 -13.539241 1.6958694 -9.951569 -3.7954555 14.18868 28.632698 11.902681 -6.4311323 27.459784 -1.1073594 11.868907 -7.5089483 -15.857102 -5.562707 -7.20409 -21.84053 2.8510697 -2.639039 8.878297 -4.5921082 19.769693 20.936289 8.406743 17.228401 11.003468 16.561178 -13.636196 -1.5861903 3.064343 -3.038813 -8.806671 0.8686918 -24.361557 2.265614 28.522806 5.4130588 2.6544163 2.9491835 -0.19600302 9.673247 -13.327787 3.62246 -0.31041756 -15.472977 11.546654 -2.8565447 1.9642955 -13.270413 20.404842 5.7676477 5.9802375 -14.193882 -5.65723 0.16224551 17.82904 5.18521 -1.0570413 9.386881 5.8885484 26.752295 -17.108603 4.7228227 7.6155825 14.0676 -2.7051132 -2.619503 -3.5082684 9.500934 0.47969747 10.66317 9.477593 15.344534 7.4621797 -17.052423 -2.5509303 -13.364 10.616882 2.5764654 2.4123 9.033838 19.281672 -13.288231 8.48254 -16.844702 -6.0105033 7.321768 -1.5572807 -11.344435 12.817165 18.202126 20.009464 29.76378 4.701042 -12.089065 -2.1082501 14.887179 -41.30848 24.445057 28.844358 -8.178629 22.71379 21.433146 -11.290506 -13.982806 14.389669 27.66282 -4.6203446 11.81977 1.9320414 31.59584 11.3221445 -13.010681 1.256712 3.5090911 9.505197 30.822176 -32.893467 -11.972658 28.937004 -22.80153 2.4106038 9.699456 1.1838491 -22.297358 5.955386 -8.551082 9.421335 17.48636 24.796272 38.62436 -7.8357615 -29.235374 8.621488 -13.466011 -12.475377 18.704237 -0.12175988 23.777096 22.110023 -15.038852 12.766047 11.592302 22.314415 1.3446724 3.7112577 -3.9478552 1.6181369 31.43286 12.856152 -19.98165 -17.439148 -3.4511585 4.317624 -13.715377 1.69985 15.247569 5.0219045 -1.6306074 -4.2191257 10.451784 13.780628 7.1813374 28.151947 0.94974416 -0.6483658 1.9539316 9.381741 8.806966 12.477555 8.896758 4.737513 -9.348727 -0.481947 9.759065 10.023283 8.965469 -10.606634 0.9473076 -2.4862432 4.1916146 5.575815 -7.3969746 0.6475742 8.331081 -18.36512 0.22494267 -0.23726252 -7.771638 -6.4012036 21.11368 -10.287123 -9.478665 12.686803 -12.115491 13.580145 -35.7022 1.2766498 -17.285345 0.16163045 -8.556378 12.512028 7.6846704 6.554214 -7.1244464 -9.626085 1.9411805 1.8648659 29.509823 -3.183023 -17.455685 -6.6569514 -5.1494727 -4.527498 4.6263356 -5.771723 8.72791 7.916906 0.11071652 -5.536289 -7.410395 17.863417 15.525376 0.79425895 -5.3752522 5.4191904 10.015405 -2.4097703 13.910763 -19.442734 -17.422405 -5.795547 2.8238819 -12.382705 -1.9338566 -8.931383 12.116059 -0.4358854 9.217117 -9.269929 19.05061 -7.4458084 -10.263847 -4.3041053 2.8553092 2.8637996 7.879684 32.81892 -7.315038 -10.693712 18.666542 -5.4894977 -8.331766 0.69776666 -8.3010435 -1.8715158 20.49095 7.6064625 2.2288187 -11.550949 16.448658 12.992123 14.54233 0.2424744 20.162569 -2.7069988 10.444893 -15.810612 6.4958277 -1.353067 9.472566 9.557092	1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
25183872	-1.5857626 4.895311 -2.7943213 -6.591633 1.1730658 -6.7969847 -6.1717663 2.5308435 -3.889496 0.36627394 5.3349104 -7.74607 0.47753313 0.46823692 0.69231343 -1.7656791 0.54586387 -0.84033096 -11.447864 5.2607336 -6.9672885 -4.8035283 -1.3084083 -7.540016 -1.2183366 1.38817 1.7758666 6.1026773 -2.3039289 -6.2727227 -0.47933164 -4.240312 2.6199844 7.347455 2.4313288 5.6396613 0.70701975 4.188697 0.6316034 3.6930788 -3.7897544 -1.9939594 -0.9288423 -3.1499455 -6.6789513 -2.52706 3.9256623 -3.5806298 -2.6701522 5.514668 5.8510056 1.6724678 4.744762 4.0291514 3.4060152 1.0445007 -0.20226976 -0.99050504 -4.375731 -2.8489661 -0.16260971 -2.6510577 4.6783032 5.7364597 -3.2854176 3.0921037 4.1466866 4.6079826 -1.9818133 2.4899352 1.0594091 6.615586 -5.7299376 -0.343217 -3.8592312 -1.0953888 -3.27566 1.7089467 5.72054 8.463449 -2.698494 -3.3991647 -2.7240684 3.9493103 1.6779718 -3.6944823 -0.38929698 2.180386 8.812619 -0.69655097 -1.7942722 -2.880947 -0.6614747 4.0635357 -0.17817332 2.5420437 -0.45991832 0.3748762 -6.1465583 2.0375624 3.0568228 -0.00018303283 -6.008507 -2.8444705 2.8557022 -1.2398114 -2.1381457 -0.7902129 -0.8405102 4.8649225 -4.362686 -4.7885222 -5.003952 -1.0779186 2.772321 -2.7822049 2.4753473 4.1752834 -0.91034687 5.9649444 2.9952137 -3.8444996 -3.988281 -0.43727583 3.0426285 -4.882945 7.9736323 6.7607627 -0.19165456 2.3286114 7.9292665 -1.736444 -7.004176 6.758265 5.7570734 -0.423827 -1.8386526 -2.015079 7.9960585 2.0008452 -0.76137096 -2.1088972 0.7969318 3.0486264 6.7913594 -11.417952 -2.82714 4.966499 -7.3046336 -0.5649629 3.956054 -2.9243197 -6.246215 3.0134876 0.15589638 -1.6205304 6.3187547 1.570542 1.7848185 -5.0993047 -4.2168365 -0.820668 -4.6681056 -3.6999013 3.6620796 -6.000325 11.774897 4.5557837 -4.9834924 -2.4638238 -4.14791 2.1706536 5.499918 -0.522261 1.5980567 -4.795227 6.23846 2.9970214 -8.266991 -7.0018754 5.8900886 0.094906576 -4.20317 0.10809378 6.3239665 2.7570417 -5.8208942 2.9224687 0.87405753 3.9532273 9.179071 4.128891 -0.30433777 -3.5809736 -4.1214023 -1.6533586 3.7141972 0.0005050078 0.810906 -2.4489331 -0.2869752 -6.254545 2.8542082 4.6473684 -1.0035388 -1.0639184 1.8097118 1.1814029 5.587636 2.4067335 -1.9408857 4.2230844 2.569947 -0.5153314 4.3876586 3.185081 -5.6739883 0.22184971 -0.23632151 0.0031166915 2.452103 -3.8000813 -5.137473 -0.059077166 -7.065613 1.2500653 1.9838768 -3.039553 -2.400501 0.62019354 1.7752477 5.9135523 -3.6100497 -2.843962 2.0557575 2.7655616 1.8344511 0.4805783 -1.3338871 1.8716729 0.82505447 -1.6885746 -0.1663556 1.8435328 -0.64045453 -2.794678 2.762439 0.031524733 -5.3322954 1.5163085 5.527137 3.7643735 1.974235 1.5895239 -4.874014 -1.5924442 6.013353 -1.9534526 1.9915698 -3.1633446 0.82319057 -3.6951203 -3.6745553 2.533226 -2.0415385 -0.5905022 0.8061224 3.1658187 4.159478 0.49168432 0.7155783 -2.7402346 1.9355625 6.5168223 9.227412 -5.135461 1.4680773 5.0321913 -2.409072 -0.6976307 -7.6468387 -2.7052202 -2.026512 4.7342916 5.0816135 0.6825494 1.9165324 -0.01712573 3.1182208 -2.4203637 7.2144346 0.78907955 4.1897655 -5.4745445 1.1553826 -5.6440043 1.6915228 3.6110387 2.6269 3.0693111	Ixazomib is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma. It has a role as an apoptosis inducer, an orphan drug, a proteasome inhibitor, a drug metabolite and an antineoplastic agent. It is a member of benzamides, a dichlorobenzene, a glycine derivative and a member of boronic acids.
11652906	0.9396726 2.2367363 -1.2124519 -0.87367654 -0.8300975 -4.079946 -3.497975 -0.7881926 2.1178443 2.8455315 -0.04238163 -1.7916738 -1.5282855 5.9159946 1.3324289 0.5745168 3.7761035 -1.9166666 -5.4957566 3.4123893 -2.0171661 -4.983768 -4.275376 -1.6748818 -3.036601 1.2463549 0.73104274 5.3621764 0.35544348 -2.7982557 1.4364791 0.49513 -0.1634273 3.0005522 5.3548894 -0.8072926 -1.2353401 3.383007 -2.0712476 -1.0210906 -3.2722254 1.9397905 3.5333498 -0.045924813 0.3051558 -3.7619255 0.6314653 -0.39957646 -0.051414117 5.1085 3.5224726 -2.4584184 3.217937 -1.0163174 2.8866286 1.2370489 -1.213995 2.0821683 -1.0383469 0.68256927 1.9720731 -2.7338307 -1.7896588 3.8149586 -1.1939638 -0.40326217 0.5121804 3.2848697 0.4958486 -2.3869874 -1.0838326 2.0618114 -3.036558 0.026480138 1.0365255 -3.1548922 -4.2751713 4.6646605 1.8506846 2.5053713 -2.2391167 -0.82682496 0.69150126 3.0369308 1.1228178 -3.4721355 3.394546 -2.334532 5.2399473 -2.4921477 -0.14753103 0.21263914 -0.23742057 1.2269322 -2.132227 0.57310575 0.6539038 1.1890181 -0.7820867 -1.5680563 1.9074513 -3.81857 -4.9587193 0.39986524 5.326243 1.4537232 -1.3199532 -2.7434275 -1.9512115 2.2017014 -2.3080244 1.3490921 1.2326108 -0.72454625 4.3707514 -4.7022924 0.49461192 1.2126801 3.6020648 2.6656766 1.4703426 1.1201211 -1.9431431 -1.6063018 3.5577276 -6.449624 6.3502927 1.022072 -3.1267042 3.1752298 2.1457703 1.8438257 -4.6551123 3.581371 6.190422 1.6637785 2.403605 0.8148868 4.0388994 5.382998 -2.293437 -0.05344522 -0.46635514 0.9382653 3.2027059 -1.3001227 -2.0326416 3.4425642 -3.832808 0.25879273 0.32008523 -0.23204835 -4.2342587 1.4373549 1.5717509 -1.2874122 4.5857935 2.129494 3.733015 -2.913699 -5.156375 1.1984942 -2.1938813 -1.274401 -1.9135764 -0.9810946 6.1077332 2.4127111 -3.6720095 -0.78425556 0.39537126 2.5106258 2.0850453 1.1019604 -1.9469515 -1.4972222 0.8267551 4.4283266 -0.26948467 1.5515093 -1.6574414 2.6064208 -3.8074546 -1.5946989 0.5113893 -2.0229347 -1.6836957 -0.46853873 1.6107111 1.043631 2.826093 1.5634847 1.0390416 0.10189035 0.6641076 0.3059218 1.736625 -0.32698154 1.8929181 2.4189668 1.1179221 -1.3185849 1.0930841 3.915187 1.8670979 1.2650367 0.67745215 -0.6396627 0.8044727 2.779323 0.90406454 0.028978318 -1.0544358 -1.9853926 -0.8962496 2.4030278 0.1949547 -0.16690052 -0.5561254 -2.340119 0.8974872 -3.3882606 -0.7337192 1.5172883 -0.9799657 -3.5928922 -1.5667553 -0.55153674 0.17270651 0.8504253 1.0432339 0.6368823 3.1409867 -0.20519435 -0.020835819 0.21466962 1.1225197 0.83981967 -1.9589554 -2.4838767 -2.342884 -1.7210467 -2.6731946 0.98312587 -0.5597484 -0.9115638 0.8060028 0.263413 -1.374195 -3.9535336 1.3524145 1.5212176 -1.6578135 2.5600634 1.2982628 3.5876172 1.8446652 -3.38321 -1.0880016 1.4764844 -3.510636 0.14985251 -1.8056618 -1.2529355 -3.2611306 -0.9495814 0.13366488 -0.37720427 1.3297249 1.2139688 -0.7316991 -2.1885438 -1.1806126 1.5689352 3.5115118 -1.167407 -0.27945772 -0.6001293 0.24970283 -0.73819774 -4.2024765 -1.71242 0.5291148 1.9067216 0.9926584 -4.257148 -4.182263 -1.2573208 4.139973 1.8432567 -1.153529 -1.1912502 6.6687555 -0.3395096 -0.69717634 -6.502193 1.7336378 -1.9754568 -0.5856688 3.5655935	Cis-trans-nepetalactol is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aS,7S,7aR-diastereomer) It is a cyclopentapyran and a lactol.
23676771	0.02728118 1.1754825 0.5916724 -1.7409972 -1.9544369 -2.7163432 -0.31772512 0.51759726 -1.0084343 0.8358017 1.4782134 -2.1148198 -0.3906407 -0.06750274 -0.67222893 -1.0955405 -0.64074105 -0.7700031 -3.362624 1.1001617 -3.0485156 -2.9234104 -0.69149274 -2.062424 -1.1116738 0.32774875 0.8513537 2.3086991 -0.4263031 -2.5039651 -0.5082842 -2.7637136 -0.8936572 1.9138634 2.1632972 1.5578812 -0.62901986 1.9700794 -0.80252874 3.1017332 -1.515905 -0.8765936 -0.34819278 -0.28701228 -1.771164 0.670701 0.55121386 0.17257974 -0.5372222 1.5916837 2.933259 0.71814096 1.5556036 1.5264685 1.1456138 0.37234253 1.8090749 -0.045011595 -0.5470932 -0.9935427 0.6414967 -2.161359 1.2180339 1.4453219 -0.61962324 0.33183923 2.183494 0.24248224 0.23412727 -0.6055192 0.9589623 1.8219393 -2.9524062 -0.44609088 -2.075785 -0.59317595 -1.2462064 0.35720858 0.31126714 1.4115449 -1.5700269 -1.7190491 -1.190992 1.1031936 1.0084002 -2.2177858 -0.2447304 1.8162031 1.5052992 0.30628383 -1.0164634 -0.052859843 -0.8096185 0.57487017 -0.86000896 2.106027 0.513101 0.25839815 -0.6068448 -0.29007727 1.6314237 -1.1293455 -1.4075056 -1.821097 -1.2446897 -0.7767619 -1.5228088 0.53802264 -0.30153233 0.8999907 -1.7912507 -1.2078872 -1.8923323 -0.06138262 0.5519842 -0.017994516 0.29209006 0.3445644 0.4932292 1.0612631 1.9398113 -0.59135866 -1.3491383 -0.54897726 -0.6300094 -1.5083205 2.3150482 2.8296986 -1.0048944 0.014755175 2.155546 -0.5000534 -1.9831419 0.24560368 1.2008454 -0.5137961 -0.007837065 -0.25841767 4.090787 -0.18148789 -1.2966145 -0.4544199 -1.0618554 1.9648243 2.853671 -2.8023534 -0.16962953 1.3343905 0.13620152 0.17252055 -0.066772245 -0.47060022 -3.6414647 0.3474524 0.32351097 -0.02202662 2.359021 1.1811893 1.4201064 -0.38720024 -2.4696736 0.9658004 -0.15310562 -2.2015343 0.4980996 -2.1051385 2.4153092 1.0712416 -0.9158037 1.0916191 -0.19021744 2.021632 0.63575464 0.42304003 -0.19452158 -0.1528509 2.360182 2.1387892 -0.6695286 -2.98699 1.1307416 -0.43243504 -1.9165031 0.6918819 0.6961729 -0.002363123 -1.933062 1.453169 1.4751234 2.051861 2.2459214 3.4571958 0.22435476 -0.18942499 -1.1325101 0.5061204 1.797474 0.9741335 0.386374 -0.7146672 -1.5910239 0.1011015 1.1659616 2.5057797 -0.3016451 -0.6061255 0.99863714 0.25592494 1.5162671 1.2075385 0.20263456 -0.38651994 -0.36481917 0.043008566 0.94560087 -0.48920768 -1.6852783 -0.570069 0.90745395 0.32144868 -0.031826742 0.3155944 -0.6377971 1.9732211 -3.1346095 -0.5003916 -0.006130114 0.90283895 -1.5498296 0.60579824 0.73281693 1.3660862 -1.2738576 -0.49381182 1.8869278 -0.85047 1.5731797 -0.5658152 -0.71566474 -0.6373155 0.7169671 0.5369998 -0.08511724 -0.7052549 2.5787182 -0.29145044 -0.75432366 0.8998783 -1.6291848 -0.2868365 2.3993673 1.1633017 -0.5331849 1.4838929 -0.60912997 -0.49602127 1.8775533 -0.8334764 0.43167272 0.3406063 1.3928236 -1.4395577 0.75399625 -0.28990138 0.13934477 1.6185381 0.8450261 -0.32710272 1.9997661 -0.85964286 0.33942765 -0.123892084 1.4663656 2.2648351 2.4848166 0.7786592 1.4401425 -0.41916645 -1.0164917 -0.97951365 -1.5745212 0.09774606 -0.62273556 0.08060208 2.738122 -0.069624424 -0.20497492 -0.05200013 1.0008515 -0.16478917 3.9740453 0.5137695 2.4025788 -2.8230622 -1.0327009 -3.319251 -1.3124173 0.52288795 2.4099004 0.60644585	Sodium 3-hydroxybutyrate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 3-hydroxybutyric acid by a sodium ion. It has a role as a human metabolite. It contains a 3-hydroxybutyrate.
439934	0.09589081 7.327982 -0.85764015 1.728423 0.96000683 -11.4601965 0.5274532 0.47156915 4.690599 2.9389765 0.012471825 -4.2696495 -5.4407973 4.765137 0.80348295 0.8208097 2.8726876 -3.2335382 -13.830422 7.3472557 -4.558922 -8.544094 -5.8608294 -1.6523461 -5.873721 3.4349358 -0.28546602 2.753196 0.45735973 -2.1179328 0.1973591 0.98135805 2.8874655 5.7877307 10.005974 -0.62776226 -3.005673 4.63453 -0.29864234 -0.07326035 -6.7981873 2.0599155 -1.8567802 -0.3289154 -4.6012325 0.5172331 -0.29786652 2.17287 -2.0431318 8.127627 4.092339 -1.393826 4.3047576 0.42836127 7.5883465 0.7121011 -2.562414 4.1458483 -3.8984022 -3.7164116 2.6369197 -4.0390673 3.0914521 5.655665 -3.7097726 0.4880994 1.1537246 3.8777125 -1.2295387 -2.3205922 0.904711 4.956761 -7.789248 1.4823736 1.2003176 -2.454009 -7.6641765 6.0715427 0.52556133 2.1585526 -3.893352 -4.932685 -2.835153 1.8728851 0.8646441 -1.5030209 5.517693 0.9250629 5.2226586 -2.3251915 -1.040632 -1.8577483 -0.45849168 1.4262403 -2.2924404 -0.93756497 5.8777514 -0.22585739 1.1782992 -1.2094237 7.3269105 1.5372255 -7.3077335 -0.27518004 5.3089647 -0.8146061 0.92315197 1.6949909 1.7883903 2.927548 -4.9367466 1.156795 1.1807886 -0.08854147 8.4535055 -5.0024796 -0.04285548 1.8984792 4.758093 3.946235 4.2847347 0.18931176 -10.637426 -0.31187156 1.4808285 -7.2024827 9.140846 4.294732 -6.9867535 4.587503 2.2640336 2.573207 -5.5691648 7.207543 12.943393 0.29906827 5.272095 -2.1729515 7.1865535 5.8125634 -1.5575967 0.3953751 1.4339855 1.8959826 11.01295 -2.4615724 -4.9029593 9.889187 -6.8682094 2.3865418 7.0415006 1.8874152 -5.127527 1.0414104 -1.3573196 4.467864 11.784515 5.04706 8.657574 -3.6541216 -6.6989374 0.4925087 -6.144093 0.7686507 2.1012204 -2.9265435 14.608641 2.5529056 -4.595336 -1.6915287 4.5955486 5.8673882 4.9756117 -2.0427148 -0.2517381 0.38714832 6.144649 4.1309495 0.3038923 -0.33856928 -5.873115 0.18569677 -4.7416334 -2.133793 3.0905676 -1.4916128 4.1344123 -6.014464 2.6745152 -1.9178545 3.7512078 3.7861848 2.916179 1.3081315 -1.1408803 5.269259 1.3584617 0.5120897 -1.4054028 -0.45304358 -1.4166527 -2.7929277 5.151976 4.843616 4.2563024 1.2498425 -1.2697929 1.4919935 1.9945936 5.367073 1.6508565 0.9190852 -3.4419022 0.08430703 -1.4940782 4.048373 -0.95878565 2.188905 3.8073213 -3.0400352 -2.5701952 -3.977774 0.6689579 5.882493 -1.9268141 -7.2155843 -6.3048244 -0.871431 1.5270046 1.0577533 0.15419532 2.424838 0.083501324 3.1807454 -2.4653041 0.51128113 6.1258435 -1.2882224 -3.8845847 -2.2965174 -2.3423994 -1.2382212 -0.99608463 0.60179186 4.1881166 -0.18586874 -1.7438352 -3.5463967 0.94688654 -2.1717012 1.5129712 0.49233592 -3.1262572 5.4125967 3.4769852 5.6007795 -0.8349551 -9.043634 -1.4026792 3.3484464 -4.197889 -1.7039552 0.4306272 -0.7420962 3.3083045 -2.4969285 5.4471245 2.0064979 3.274565 -1.0667888 -0.32949567 2.1971912 1.1136777 -3.7396424 7.1061606 6.8062716 -0.8906346 -6.068229 2.394646 3.0063553 3.9030328 -4.7705965 -0.15281111 -0.5480013 3.4660878 -6.5987463 -1.2874924 -1.8307139 2.9399781 0.23519847 1.4288555 -6.8093038 7.4034295 -1.0850875 0.7573709 -6.792245 -1.2956023 0.005287882 3.9200592 2.0259972	Streptamine 5-phosphate is a scyllo-inositol phosphate compound having a phosphate group in the 5-position and amino groups in place of hydroxy groups in the 1- and 3-positions. It derives from a streptamine.
6096946	0.62978834 0.744395 0.15558061 0.34125423 -0.5444764 -2.4135616 0.013841808 1.7810669 0.2871576 2.3290167 3.9805593 -2.1187563 -0.18741614 0.3431409 1.8817515 -2.9333503 -1.489704 -0.54048175 -3.0626788 1.8972173 -3.6021914 -1.0256554 -1.3965569 -0.6612568 -0.61014766 -0.45775425 0.028102756 -0.073562115 -2.518776 -0.87465936 -2.1603684 -1.2004365 -0.6501522 1.8360636 0.49959123 0.80718184 -0.90723366 1.0073735 -0.50228417 0.10884905 -0.89553094 -1.0080518 0.34334785 1.3786383 -0.9890145 1.6889482 2.838677 -1.6715691 -3.7990646 0.15600723 2.7952154 -0.0017768294 2.4280474 2.1304493 0.12801504 1.2260723 -1.5452917 -0.34261072 -1.458318 -0.37900156 2.187821 -0.33276737 -0.51882243 -1.32147 -1.2985117 0.493015 0.97451276 1.4752033 -0.11608052 -0.63225216 0.8088947 -1.4383994 -1.4791844 -0.78570557 -1.3775262 -1.7142717 -2.0369666 0.5023739 2.6691124 2.069375 1.2196572 -1.7622385 -1.9975646 0.63863105 -0.67203104 -0.7548642 -1.0701876 2.0998123 1.3434898 1.1010325 0.40659586 0.3973673 -2.2736979 0.61808467 -1.2272699 1.096338 4.299603 -1.414866 -0.48544198 0.9224552 -1.2862247 0.66238064 -1.9204538 1.2741235 -0.2611714 -0.8358375 -0.124840006 -1.3195928 0.98850554 0.74049646 -4.470981 0.467874 0.87554926 -0.63338655 0.6481188 2.2304525 -0.040109158 -1.7058754 -1.0058423 2.5381691 3.1874096 -1.451793 -2.5339124 -2.4533296 0.6672163 -0.47972256 2.2065282 -0.4007569 1.2225131 1.6857531 1.1277251 -1.5791018 0.032430127 0.6172826 0.0062019974 -0.7680937 3.832549 -1.3913778 1.1078053 0.9797339 -1.4135544 0.6888777 0.46907908 -0.23353657 3.1298823 1.1215789 -1.266947 2.231866 1.7701138 -0.50489795 1.38847 -1.3430545 -0.30173993 -2.493842 0.5349878 0.47222108 1.0906031 -0.75871164 -0.0060598394 1.0179455 -0.041944124 -0.03662145 -2.4341292 2.5343997 1.1457464 -2.262849 1.7609117 0.30516043 -2.5068283 -0.11051081 2.3445482 0.7028261 0.91192704 0.1352441 0.51527965 0.76654494 2.621472 2.803292 1.543616 -0.09180704 -0.16403918 2.7898273 -0.87798417 -0.58062756 -0.517993 0.4374006 -0.61516654 1.2630408 1.3886117 0.25111514 1.8884155 3.3906424 0.6714919 1.4317065 -2.1425927 -0.7531762 2.468977 0.12766221 -0.5833107 -0.25720313 -1.4807303 -3.5082436 3.5921369 3.3111904 0.5900208 0.37475964 0.13696434 0.17437133 1.8161609 2.6897547 -2.2058854 0.87971425 -0.33036634 1.0580864 1.2827499 -0.9137527 -0.14193577 -0.07237635 -0.8570376 -0.006181553 -0.5099744 -1.6768494 -1.3078221 1.0397055 -0.71083033 -2.386949 1.2087759 -0.0725545 1.3448209 -0.5060665 1.0613451 3.072884 0.0078013614 1.8434021 0.22100586 -0.51402044 0.657555 -0.4992262 0.18442923 -0.6861167 1.5775876 -2.284537 -0.83149284 -0.008469731 -0.32687563 0.9502009 2.8318586 -0.1375968 -0.8331434 0.11208743 -0.15284124 1.2408485 1.9095038 0.32553887 -1.5146558 -0.1665159 -0.21980771 -1.540894 0.76455855 -0.3679572 1.4400908 -0.60250926 0.64571524 0.86274874 -0.28203452 -1.42004 0.19098666 1.7093985 1.3116201 1.9665937 1.4381249 -0.11958456 1.689726 3.534314 2.589211 -0.5949141 3.2637103 -0.7665322 1.4255747 -1.1671543 0.15254822 -1.9364681 -2.970248 0.9103761 4.6718507 -2.4517334 1.4133503 -0.342534 1.479062 1.3121462 4.076889 -1.1697526 1.5221578 -1.4152348 0.51230866 -0.9418683 -1.3573712 1.1897496 3.2778604 -0.5296113	Ammonium thiosulfate is an inorganic ammonium salt composed of ammonium and thiosulfate ions in a 2:1 ratio. It is used in the leaching of gold and silver, as a fertilizer and as a photographic fixing salt. It has a role as a fertilizer, a herbicide safener, a bleaching agent and a reducing agent. It contains a thiosulfate(2-).
10058450	-1.5648569 3.8759053 0.5766809 0.09985483 -1.3063686 -8.863479 0.35031036 -1.4436145 4.52815 1.0433294 -1.0801831 -2.9795043 -4.291343 4.1698723 1.1638849 0.2857291 1.574979 -3.5006883 -10.817486 4.5520973 -3.282741 -7.058611 -4.449839 -2.2773373 -4.2562184 1.8706201 1.0844272 2.8931077 0.9491477 -2.5279264 1.5705322 -1.2679948 0.96521074 4.470484 7.92146 0.7251847 -2.1760635 2.723336 -0.26349172 0.5528742 -5.1098804 1.1426502 -1.0870899 0.24877343 -2.0231698 -0.26335683 0.06150326 2.7639403 -0.9208131 8.786168 3.4880953 -0.775809 4.0007396 0.0035168827 5.639288 0.9230968 -0.6509171 4.646888 -1.051803 -1.1274244 2.0442734 -4.5180664 1.2457604 3.478974 -2.5495737 -0.63441485 2.8784869 2.8483884 -1.8258107 -3.548874 0.6662651 3.0288382 -4.028872 0.78707755 0.66471887 -2.5310252 -6.1992545 4.8246155 0.32397336 1.5618701 -3.3366742 -3.0764446 -1.6547132 1.7015265 2.0263033 -1.6537756 4.359679 0.52373207 4.006964 -1.5975989 -0.6240784 -1.8449128 -0.5053951 0.96768343 -0.4112017 0.20089447 3.1036894 1.9465257 -0.46888405 -1.3638433 3.6947474 -1.0671406 -5.717495 -0.5386818 5.776359 1.060106 -1.275804 3.0851674 0.0975686 0.9177108 -2.8841164 0.7093706 1.2511843 -1.1980165 5.8227267 -3.9546337 -1.894346 2.8042736 4.6148405 3.060319 2.775239 1.2089654 -5.0506983 -1.38324 1.7890315 -7.153424 6.115912 4.2606063 -5.978768 3.077908 0.5242231 2.242093 -5.3402395 5.101858 9.294567 0.6045954 2.0150225 -0.81762165 6.567047 5.1084146 -3.0545628 -0.38574734 1.2640779 1.7172931 8.17927 -2.7802808 -3.4854834 5.175715 -4.6942563 -0.14243597 3.110113 0.9587103 -5.3129435 2.29013 0.69648147 1.288181 7.7343783 3.4780114 6.6721225 -2.8720546 -6.473294 1.0606204 -3.1399632 -0.95156974 1.9220254 -0.7830105 11.372946 2.5437956 -3.1913486 -0.72474134 2.4527566 5.271003 2.9949374 -0.6326074 -1.5852661 1.0983095 5.0145345 5.8823895 -1.7387521 0.04693374 -4.6043224 0.19574825 -4.853858 0.11389327 0.72822344 -1.9065495 1.7262975 -2.5789237 1.6294159 0.20532033 2.8118818 2.704722 1.2978954 1.8133686 1.1253556 3.1399899 1.7479017 1.6057067 1.0631446 0.36183822 1.3938127 0.2961493 2.226974 4.782588 2.3522615 0.021937346 -0.1754674 -0.7688319 0.7575654 2.363572 2.9531734 -0.58334225 -3.2572284 -0.11299822 -2.0742905 3.5939934 -0.72297657 0.85186577 1.8800544 -3.1229615 -0.4444666 -2.0460393 0.08232868 4.309001 -2.6161387 -4.4237576 -3.4236279 1.1240456 1.1502745 1.625686 1.1035466 1.2950697 1.255445 1.440016 0.029642284 -0.93605673 4.3006067 0.14663948 -4.717297 -3.2977471 -3.0648386 -0.98237693 -1.2474544 0.073257655 4.7263813 1.0914719 0.07717173 -2.7007647 -1.3164141 -1.6971556 2.3236518 1.6215868 -3.0970266 3.919599 2.992485 3.6807427 0.38908762 -5.200925 -2.780947 2.8347101 -3.0269542 -1.7314668 0.54241055 0.72136325 0.20401809 -0.5519347 3.775786 1.1625028 3.9531229 -0.08163423 0.68510896 -0.46766895 -1.5815921 0.01835373 6.3403783 6.398409 0.25756103 -2.416244 2.3877356 1.986838 -0.030468553 -0.75229585 1.0439304 0.8765022 4.8584585 -3.2096097 -4.0666327 -1.3303661 4.9768953 2.0393555 1.1700833 -2.8018072 8.262669 -2.1957562 -0.059009075 -7.099899 -0.8787539 -1.9981232 2.9705176 1.673727	(6S)-6-C-methyl-D-mannopyranose is a deoxyheptose that is L-glycero-D-manno-heptopyranose in which the 7-hydroxy group is substituted by hydrogen. It derives from a D-mannopyranose.
68827	1.4338804 1.5089213 -1.491262 -0.73571044 -3.2813163 -3.5107737 -3.7401464 -1.6516997 3.512357 4.719093 3.111658 -1.8789606 -2.8688831 7.0638037 1.0068258 -1.2100921 8.497467 -1.0099573 -10.225015 3.6631324 -2.9318328 -9.201673 -8.00509 1.8280189 -6.345794 1.3432381 -0.31350264 9.75398 0.51930916 -5.228912 3.2681072 -0.56432253 -0.69310063 4.489045 9.445362 -1.2942483 -0.6775786 4.918782 -3.9376466 -2.144942 -4.207379 3.8193316 7.215661 -2.2048166 -0.10279955 -5.5735693 0.9209983 -1.0156528 -0.40472075 5.2563653 4.7710276 -3.196934 5.422587 -1.472719 1.4481128 6.2499943 -2.774267 5.1496596 -1.3673272 0.84001625 4.7712483 -4.3645453 -1.7723897 9.3022175 -2.6939518 -1.6639316 4.3213987 4.647933 3.2354825 -2.7769933 -5.2494717 0.13538058 -4.8314223 0.34293032 4.442524 -3.3546877 -2.5405934 8.856805 1.8742318 4.4285407 -3.985311 -0.5081769 1.5074642 5.9862185 2.0993643 -6.0631227 4.566732 -4.471384 8.301726 -3.9184375 2.2749498 -0.095536485 -2.7981856 0.45661157 -3.9680347 3.1271327 -0.032838386 2.5174875 -0.07477902 -2.3962493 2.0410604 -6.903037 -6.5447817 0.80916643 6.5462184 5.3170247 -2.4465854 -5.6456757 -4.1564364 4.282319 -5.2469664 2.3298676 3.4819152 -1.6802956 8.366251 -4.9437475 -1.222889 -0.6788225 5.165892 5.554776 0.58132035 2.6691947 -3.6721585 -1.4096602 6.604415 -10.853912 9.088434 2.4318428 -4.0402803 7.40856 1.4045959 2.21353 -7.891565 5.4234476 10.470147 1.1732887 4.9662585 2.4696462 5.533508 7.0308456 -2.174176 -0.9686486 0.11901408 3.1592155 1.2771318 -2.041071 -4.098135 5.877768 -5.9657063 -2.834913 -1.8236179 -0.2588972 -6.1439013 3.0905218 2.551194 -3.1911495 6.149862 2.8897877 4.6396236 -4.9301934 -5.562861 1.0907359 -4.684293 -2.92504 -4.756612 -0.4766428 10.299675 4.03842 -5.8288608 -3.4858952 0.7566892 4.680162 1.9305937 0.34691197 -5.105842 -2.6560855 0.60074496 5.689594 -0.97429544 2.9462306 -4.91073 2.8914368 -6.452403 -0.37834784 2.411394 -0.022992007 -1.4431059 1.2119662 3.7900844 0.8105088 3.9537559 3.0330515 1.9549417 -1.3060648 3.7187662 -0.17224243 5.5403233 -0.10700787 2.609045 3.9299796 1.490951 0.20296778 2.2051487 8.792482 3.2288222 2.7290602 2.4697168 -1.3720007 0.59378517 3.0205703 1.0260485 -2.2773452 -2.32627 -7.0095434 0.76088494 3.1271698 2.4747612 -1.3014772 -2.5664978 1.2208841 2.7867007 -6.6223593 -2.309683 0.94985616 -0.004734691 -5.190643 -3.0758746 0.059325904 0.664572 4.345359 -0.10730331 -1.1356903 5.0454545 0.6614401 -0.07084918 0.7574357 2.3189583 1.7409406 -3.371315 -7.0179515 -3.1778843 -2.6144242 -5.982132 1.6858095 -1.5171359 -2.2650263 0.30082718 1.9707217 -3.323973 -6.690254 4.4558887 1.5310278 -2.3332117 4.8049865 0.5735227 5.9663243 4.218603 -3.7291923 -0.9856541 1.030525 -6.0185614 0.8725036 -2.2644362 0.059542976 -4.044118 -3.5174258 -0.3784185 -1.7629786 4.6978645 1.0849906 -0.66553706 -3.998926 -2.45957 2.527446 7.186882 -1.0108995 -1.3791972 0.69198614 -2.805398 -2.3317742 -9.057435 -2.662863 0.5625819 5.83626 0.90437126 -5.647251 -10.307202 -1.3072654 9.360548 3.345533 1.1428154 -3.2616005 11.8741045 0.30811772 -2.5555768 -9.838505 1.8825287 -4.1212306 -0.12855498 5.3930206	(+)-artemisinin is a sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial and a plant metabolite. It is a sesquiterpene lactone and an organic peroxide.
24742076	8.133309 13.737876 4.9201717 -1.9194779 0.32168484 -18.311687 1.2608542 8.630888 8.139904 5.9818606 8.849101 -4.6153812 -7.920386 7.266509 1.4239265 -5.7769036 1.5958209 -2.4167025 -15.801479 9.429595 -13.722974 -13.036618 -12.66476 -3.176629 -12.54726 2.6749175 0.604922 5.337782 -3.0825026 -4.552232 -3.41986 -1.8696421 0.88637656 5.826565 14.789685 2.1125517 2.2989154 8.844117 -2.417862 0.18653534 -12.259483 1.6655109 -4.27355 -5.6454406 -6.289863 5.408914 5.1088815 -0.91526294 -5.2657237 2.992487 16.679064 -4.9021754 10.943202 3.1757388 14.656421 -3.274277 -1.4247108 0.20802233 -12.024601 -4.8362617 7.961848 -6.6673045 1.687619 6.9334965 1.2411559 3.5639567 4.3169885 1.7897121 3.866664 -6.129151 0.66258 5.077393 -12.05779 2.6455355 -0.645036 -1.061038 -16.200335 5.0517 1.806734 1.6117684 -3.7457213 -10.752962 -4.051029 -4.044552 -0.92409843 -0.72257656 12.601036 6.8624105 7.9068913 0.1186053 -2.1123595 -0.44617468 0.8694039 -2.2530327 -7.965175 1.5461419 15.926092 -1.7563918 5.711181 -1.2866739 10.892132 4.4741297 -9.581084 -3.4227629 -2.5341797 -3.8205192 0.026921082 -3.809259 8.0665245 6.9215307 -12.290838 -1.6478715 0.6719885 2.593194 14.566098 0.9042142 -2.1318817 -4.639001 10.176302 3.0229943 13.694612 -1.0440062 -20.697964 0.27020147 4.4932966 -13.595844 13.440241 10.299458 -3.158311 8.91519 3.65907 2.8528214 -9.258863 9.931579 15.028528 4.2512064 14.137174 -4.513805 11.861858 8.087814 0.36883616 -0.3545135 -1.5409427 5.4425793 16.085854 -8.17554 0.46825594 16.47166 -7.55735 1.9830136 10.579856 5.0861673 -12.749428 -6.748502 1.8740184 6.140135 14.197609 10.848719 12.063478 -2.1113074 -8.427826 6.6941547 -11.380191 -1.399763 4.187724 -8.304026 16.258406 2.7775514 -16.087063 -0.2672617 10.624804 12.746549 6.375593 -4.278128 -1.4320998 -3.224493 11.386061 7.321764 11.122332 -1.306324 -6.7973104 4.636817 -7.0201945 -4.1768265 -1.2629901 -4.4470367 4.275116 -3.7847533 3.8671265 -0.69983226 3.4851298 11.369853 4.429045 2.7258415 -7.2009416 1.5156844 4.715037 -0.98870325 -8.61019 -0.73788524 -8.814497 -4.982958 8.962582 12.662853 7.4791913 5.9947963 0.084699646 4.71461 9.226395 13.505753 -0.39830184 -2.9116523 -6.3608484 0.50034094 -6.09556 0.264371 0.5641368 3.386872 11.014315 0.0454033 -6.188519 -6.8710537 -2.328492 6.667807 -2.7213733 -12.823424 -1.5842268 -1.1160562 0.27317792 -1.638167 -2.0268776 7.996684 0.7135223 1.7507955 0.03589209 -2.355702 12.3877 -7.440743 -3.1190052 -2.8717668 2.8667881 1.0487463 -0.052237257 -5.3743734 12.692843 0.023373254 -2.0918906 0.5816556 3.99034 -3.2603793 2.6446671 -0.8728426 -0.17396466 1.6753783 3.2007954 6.5947547 -2.2340252 -11.627315 -1.6405375 2.5675144 -1.6710031 -0.4650306 4.3335505 -2.62167 6.4360476 -3.723447 -0.5740472 0.38238484 4.5414596 -3.0770512 0.8017322 7.130329 8.3404455 -7.851213 13.851476 7.9229984 1.8829844 -14.8726015 2.21744 6.3002744 9.4792595 -9.349337 -8.20134 -1.6182138 6.5020666 -9.521746 1.3582268 -7.78354 0.81707406 -1.267138 6.4354124 -1.0022737 7.859178 -3.8674974 3.1817687 -6.752228 -7.9056287 4.024486 6.923449 5.214287	1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-) is octaanion of 1D-myo-inositol 1,3,4,5-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate.
3080627	-1.0539203 4.006075 2.000258 -2.9792295 -1.8281058 -5.838382 -0.9933851 1.5545069 -0.7519305 1.8351071 2.292205 -4.393175 -1.6927322 -0.06516993 -0.4080266 -0.23318432 0.18683925 -0.737191 -6.4027452 2.610337 -3.495725 -4.772097 -1.6418816 -4.0806804 -1.4369129 1.5468338 1.8876728 3.2138288 -1.5317593 -4.099079 0.4101315 -3.484585 -1.3173008 2.60242 3.3962452 3.382555 -1.7793156 4.499228 -1.9229759 2.5774126 -2.365583 -0.78947824 -0.21682276 -1.1421742 -2.9936378 1.0914247 -0.05329436 2.8940406 -1.3144078 5.190935 3.0070515 1.0015223 2.1041713 1.2858913 1.9807177 -0.32791573 1.8317351 1.9731098 -0.97404635 -1.9380752 0.1401196 -3.8977156 3.1887817 3.3919363 -1.5745828 -0.01872582 2.6008384 0.68343806 -0.6902138 0.6379036 0.70126754 3.2694588 -1.9981269 1.2444035 -1.9249908 -0.17025594 -2.2675512 2.2078774 0.3737342 0.91365564 -3.233718 -2.879165 -0.16162856 1.5998007 2.6867008 -3.0113716 2.854162 2.319149 5.0012984 -0.19455788 -0.023679078 -1.2593131 0.1671804 1.3695158 1.2531796 2.6625972 0.24162516 0.9324411 -1.7283196 -0.09215012 2.5314913 0.27936143 -3.434331 -3.7266507 -0.37424123 -1.9114136 -2.7478786 3.0605114 0.33949327 1.7120209 -1.878174 -1.8310747 -2.7864923 -1.0431021 2.9493825 -1.9593067 -2.0628068 2.264941 1.5453359 3.2862132 2.0089116 1.9647574 -4.4025335 -0.3687928 0.33922124 -2.0574245 3.670097 5.1927147 -2.1796525 1.8283097 2.378259 1.672209 -3.5186598 2.9734304 4.8431797 -0.8160253 -0.58568347 0.22525251 8.155163 0.96044743 -2.8784547 -0.31174022 0.19422232 2.979058 5.499352 -5.7747602 -1.0324972 3.424624 -1.9617099 1.6477625 1.0722362 0.74357146 -5.1441884 0.90763193 0.39709967 1.49117 4.3345876 3.7454019 5.4235373 -1.504644 -4.1701913 0.16445065 -1.4183154 -2.8324144 0.9974451 -0.6146335 5.958339 0.073874265 -1.7843359 3.131773 0.6040207 4.203317 2.4819746 -1.3463794 -2.118523 0.7938862 6.307547 5.5199165 -2.7819848 -4.2915306 -1.1813104 -1.5589633 -4.3863316 1.9934887 2.3639522 -0.04197055 0.16234241 0.59159267 2.3027043 2.2317886 2.8650217 4.0356226 0.234183 -0.62533027 0.24699661 1.955927 2.4763944 1.6236582 -0.04104039 -0.6472986 -1.0291207 0.6140252 2.7193513 2.0787559 2.63601 -1.0073371 -0.9488095 0.3179993 1.2459806 1.9385962 2.5499933 -0.44964853 0.24829578 -0.4669097 -0.61199313 1.0510768 -2.2512329 -0.14408842 3.5218258 -1.9506024 -0.69174415 2.4374063 -0.26985765 3.291439 -4.401437 0.18620859 -1.989433 2.7233243 -2.629884 2.0785942 1.126662 0.8875088 -1.7734733 -0.461887 1.7881272 -1.9539558 2.2415137 0.33415383 -3.9920104 -1.9835536 0.10037425 -0.57549655 0.3194289 -1.2837741 4.5565643 0.5906879 -2.4249904 -0.41291103 -1.4892503 1.7559726 4.0935197 1.7576708 -0.44352153 1.8173177 0.39061812 -2.070028 1.999438 -2.3559096 -1.3308431 0.9615989 0.42675674 -3.8282883 1.019593 -0.48653147 1.066067 1.0230752 1.8555157 -0.14556038 2.9000287 -3.2301803 0.7896231 0.5446813 -1.9739826 -0.043467812 4.816996 4.9261703 -1.7345473 -3.3223267 0.5051546 0.49251753 -1.6838381 1.9296356 0.55020416 0.0043596476 4.401192 -0.81595576 -0.85895675 0.38136888 4.145867 0.70792246 2.7112558 -0.9353061 4.6920724 -3.5359068 -0.18359114 -5.325519 -0.99468726 0.053602323 2.580244 2.9005365	3-deoxy-keto-D-fructose is a deoxyketohexose that is keto-D-fructose that is lacking the hydroxy group at position 3. A metabolite of 3-deoxyglucosone, a dicarbonyl sugar synthesised through the Maillard reaction. It is a hexanone, an alpha-hydroxy ketone, a deoxyketohexose and a beta-hydroxy ketone.
132282499	3.1984131 4.152448 2.4692225 -7.7527943 1.5713618 -9.13991 -2.1342247 6.291595 -1.3469579 4.6731486 3.9374292 -8.122549 -2.6519191 -0.81115097 -1.2703282 -3.513144 0.013555795 3.7553668 -15.478789 2.1308544 -8.226831 -9.618931 -3.9139726 -15.11998 -5.386588 9.833186 0.9571883 11.222454 -4.8892765 -6.194067 0.9140732 -6.002576 0.6203784 8.151094 12.066052 5.4337583 -7.0224013 18.437832 -3.8457983 7.615809 -7.190718 -8.761047 0.8905233 -0.70950437 -9.991318 -0.8830012 -2.8751981 3.6320314 -0.75296134 11.726412 9.117088 1.2322526 9.123217 4.9037704 9.012441 -6.5891976 0.8228447 1.0608745 0.069976866 -2.228368 -1.0796132 -11.830084 -0.020176006 14.520354 5.3546295 -1.1914413 -0.25194803 0.16531354 3.6179955 -5.921669 -0.21119478 -0.266423 -7.760472 7.798976 -2.1361177 -2.056274 -5.5618143 8.908584 0.65487885 2.6295817 -11.248115 -5.476232 -0.13022697 6.782903 4.0930595 -1.8729563 5.141608 3.7592456 13.381281 -6.9074 1.6071818 7.8910294 5.73026 -1.063262 -0.9260261 -2.580108 3.3613944 -0.9732684 5.7252913 6.2219944 8.540884 3.9203932 -8.018696 -1.7653619 -5.7583666 7.8274236 0.7199584 -0.076228395 4.0314794 11.63893 -7.503703 7.935531 -5.779327 -1.0076367 6.982271 -4.5579057 -1.0945218 4.085917 9.089228 11.151484 14.524444 4.453852 -11.472437 -2.3951466 4.900827 -21.143398 11.009372 11.523707 -2.745644 7.4839025 11.246172 -7.6992326 -8.367136 8.368024 12.2152195 -0.4521638 7.8403845 2.5947552 16.97579 3.1584425 -9.4204 1.7111583 0.57019544 6.6464806 16.38352 -15.943711 -8.299522 16.94239 -11.691598 2.4168475 6.433845 1.9382979 -8.437814 2.3309207 -6.886059 6.0406456 12.157236 13.164375 19.378754 -1.9552191 -16.172516 2.5216799 -8.690766 -7.66049 8.03477 0.15866542 12.69048 13.0875435 -8.047386 7.473388 6.749439 11.321766 -0.1203286 -0.09832859 -2.985959 -1.6051979 17.013073 8.367073 -13.035525 -13.583703 -0.21890464 2.0903544 -8.154611 1.8129885 7.538776 3.4294956 -2.2822716 -1.6336907 5.9042883 9.814756 5.7167206 15.288972 -2.8972998 0.4515422 -1.8463371 3.9932747 0.69136316 8.132304 6.598693 2.4719553 -8.34192 -0.9378879 6.1934056 8.674154 3.559951 -9.428983 0.03875291 0.4938026 -0.98219174 2.979529 -3.514743 -2.4236841 1.9180984 -11.62555 -0.46358144 1.0575993 -8.045128 -2.4348378 8.319484 -4.9608984 -3.5570884 4.780952 -5.7346945 6.931196 -19.915424 -1.2554774 -7.379552 0.7691916 -5.6528683 7.97982 -0.31165817 2.214683 -5.241787 -3.7077177 -0.7198751 1.0545353 15.796715 0.5690246 -7.1721115 -0.4218801 -1.3726071 -4.5083537 2.0057385 -2.5612307 6.390842 3.9544094 3.812301 -3.3575785 -4.2768292 5.1908607 7.984666 -0.41721678 -3.1674254 4.2698727 2.7453327 0.011981256 7.0349116 -12.932981 -8.898382 -3.9238975 -1.7823231 -7.256816 0.16753061 -4.678417 5.88912 -1.9012284 1.915708 -7.344777 10.355134 -3.456964 -6.8687387 -2.975806 3.6484778 2.5483143 4.8331604 14.225899 -3.9408429 -7.717962 6.965887 -3.4928856 -5.4595175 -3.8420415 -2.4608216 -4.0784597 10.107191 -0.27152112 -0.7417291 -1.9872326 10.15603 6.1212535 9.267015 0.2380474 11.336625 -0.026214922 4.122999 -12.209846 5.873448 -1.972455 7.1464953 7.242221	Oscr#38(1-) is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#38. The conjugate base of oscr#38 and the major species at pH 7.3. It is a conjugate base of an oscr#38.
89216	-2.1136696 2.5986028 -0.7299815 -4.2352443 0.27127883 -6.6363473 -1.5135895 2.1527567 -2.718648 1.1987569 3.8833718 -4.563245 1.2718196 2.1422484 1.8793985 -1.6434172 0.8215357 -0.26635528 -5.994525 2.95544 -3.8226264 -4.0831738 -1.3430077 -5.2020173 0.27218634 -0.41118944 1.6500916 3.7559047 -2.205717 -3.5888336 -0.3938791 -2.3611772 2.0128987 2.4161015 0.14742829 3.52257 0.88217485 1.775856 1.1829524 3.0113876 -1.5867747 1.6285458 0.92772704 -2.2852838 -3.4588542 -1.3346099 3.0178177 0.40960717 -1.411105 4.9718504 4.3350863 1.5660148 0.9418506 3.3202043 1.7844448 -0.14071903 -0.9388459 -0.85646814 -1.2755109 -0.46513724 -1.1565506 -1.2404473 1.7575555 1.4971542 -3.3368626 2.9126706 1.8026881 0.15653026 -0.18763508 1.86801 1.2692655 2.575705 -2.927183 0.9361094 -2.4206085 -1.5533372 -4.06891 2.021155 2.4145014 3.7058642 -2.4387445 -3.3101408 -0.71101314 1.3053901 1.7428324 -2.3444903 0.6032745 0.5912997 4.345917 -0.4907987 -0.24578087 -2.582828 -0.69950056 2.5005732 0.0009800866 0.43158412 1.2094437 -0.32459664 -5.354538 -0.36547625 0.8457254 -1.1434648 -4.6240506 -3.4455183 2.1690567 -0.577634 -2.0117812 -1.677444 0.6745303 2.1612499 -3.400367 -3.3412302 -3.5707223 -0.44344777 2.836993 -3.0760407 3.1579087 2.4037635 1.3610939 4.2920785 0.482996 0.21575537 -3.1130786 -1.3324785 4.878356 -4.29345 4.760107 7.0280743 -0.72578156 1.0873396 4.46594 2.3969316 -6.1170363 3.0887141 4.797225 1.1430273 -2.150659 -2.3018417 6.8503976 1.7361108 -1.1335754 -0.9666393 0.45994943 4.3771615 8.007905 -7.309125 -0.9210391 2.0721617 -4.7236805 0.98958045 4.136554 -2.5497022 -6.976166 1.9591961 -0.970346 0.29681715 4.605403 1.4709301 3.0837986 -3.7358716 -4.7011895 -0.09581147 -1.989139 -3.7522619 2.9581687 -3.3599722 8.520211 2.972445 -3.4273314 -1.477109 -0.12374137 2.4722924 3.8976989 0.43685985 0.5299518 -2.8056374 7.384593 3.7723222 -6.1079526 -3.8098092 5.019355 -1.6898134 -5.4062157 1.4074348 3.5401695 1.5296333 -4.068587 1.1920152 0.35901257 1.9339691 5.963896 1.4075829 1.5339826 -2.7362432 -2.8804812 0.11664216 2.6034813 1.1091672 0.51732403 -1.4208272 -2.095395 -5.210148 0.8083155 2.794151 -0.47285616 -0.81400627 2.2510657 0.3330654 4.144731 2.8155468 0.03634666 2.619836 0.9078718 -0.27478433 3.0511458 2.1900556 -4.4233136 0.5985783 1.8098471 -1.2749463 0.656468 -1.7658585 -5.1678843 0.7278205 -5.599203 1.0263927 1.692114 1.1367097 -2.52319 0.712638 0.8987334 4.539452 -2.16484 -2.0144646 -0.46085683 1.3014857 -0.36529237 0.41589087 -1.0988697 -0.2822094 1.4841264 -0.5889375 -1.1025913 -0.6129756 0.8404276 -3.2825131 0.7306612 -0.6765795 -3.4996824 1.7839755 2.9284728 4.2519784 0.30210885 1.7475935 -3.2445672 -0.56648046 3.9003098 -2.800315 0.60850036 -2.5730784 -0.00092700124 -3.817084 -2.704896 1.173641 -3.2661295 -0.26111805 0.9165162 1.7791218 2.7374625 -0.057964034 0.055478826 -0.3218973 1.0903891 6.11027 6.3973465 -2.0974994 0.65221316 2.674909 -0.54593784 0.33929908 -5.2540545 -2.4790852 -1.1002579 4.0390577 4.3447223 -2.2154436 2.4809246 0.33112097 4.177364 0.007297918 5.270466 -0.9855112 4.7099705 -2.5477037 -0.6692091 -4.2270517 1.0488502 -1.0841577 2.9476554 2.1969054	N-acetyltyrosine is an N-acetyl-amino acid that is tyrosine with an amine hydrogen substituted by an acetyl group. It has a role as a human urinary metabolite. It is a tyrosine derivative, a N-acetyl-amino acid and a member of phenols. It derives from a tyrosine.
135438605	6.212412 5.3245363 -4.3407173 -2.196634 -2.6520162 -2.2803886 -5.5927076 -0.41863787 -4.2445364 5.6460385 4.549356 -4.5313826 1.6202412 4.510935 -1.5399818 -0.63929594 6.1281757 0.89854616 -6.2793355 4.988511 -2.7006981 -2.5252874 -4.1981683 -3.587545 -3.9865549 0.10880855 0.25222367 8.355856 -3.276395 -4.0934157 0.48640648 0.6255865 -0.3549258 6.5469356 5.7204094 0.36760026 -2.0355327 3.0767546 -1.5557216 0.5996116 -3.627053 1.4538295 4.0591884 0.6500198 -1.9858814 -1.8782141 3.5967495 -4.0353146 -2.0223508 1.2879821 4.3352976 -0.5826591 2.609246 2.0064573 0.2838601 3.1774275 -0.07322854 0.17049253 -2.9487436 -1.4578242 2.4571772 -5.9116273 -1.5036124 9.050802 -0.17248505 -0.046657614 0.8401119 2.5971694 0.72814626 -0.39563823 -0.120768115 3.6131084 -4.4787507 -2.2681031 1.0941048 -3.7484176 -5.0955324 7.433501 4.8345547 4.7286644 -2.9745579 -3.637201 -0.72568995 7.8337 1.5528507 -3.0070086 2.0934553 -1.8362453 11.750206 -6.230605 -0.072258934 -0.24294123 -2.5913274 2.3515012 -3.422515 4.5129833 -1.0052868 -1.999949 0.54636544 0.6757935 2.4773781 -6.9636536 -7.292119 -2.2228334 4.8298974 2.4372811 -2.2052467 -3.5152194 -4.362342 6.6403155 -3.4888368 -0.64882296 -2.5574064 -0.9549336 4.0453157 -2.8738716 0.36188942 0.93764734 3.1282218 4.950969 3.5262103 -1.3560371 -2.129285 -1.5149113 6.78221 -8.40799 8.792785 4.489338 0.35428312 6.7147803 5.3375053 -0.03293125 -8.156662 5.3153214 8.541154 -0.3783235 3.7549527 2.3198514 4.2871366 5.974672 -3.2448072 -0.23202398 -0.9416287 3.4224205 3.8724332 -3.5491452 -4.6483507 6.7827816 -4.6725845 3.0169764 -0.15919128 0.22958796 -4.7522783 1.3052139 -0.04950411 -2.359572 4.5647435 3.804398 4.6922183 -4.904112 -7.708148 0.3544761 -7.5998116 -2.1804454 -1.2094593 -4.7556534 9.063838 5.160579 -2.7189415 -2.4375756 -2.2243047 3.898394 2.7316246 0.66813236 -2.3025558 -0.63791156 3.672912 6.144987 -3.9102585 -0.10064563 2.2696066 1.3551563 -4.8140454 -0.42937958 4.3194704 -0.90785885 -1.3285173 0.7175808 0.31062764 2.5209458 5.1257277 5.032918 3.7715974 -1.6872689 -2.7348008 1.404545 4.1998043 0.72625303 1.0829741 1.6069584 2.178055 -4.0191 3.1710057 4.644386 2.9560697 2.9581323 0.888301 -0.6908496 0.55269414 3.6460426 0.7378478 0.87290645 2.800061 -1.4483826 4.389864 3.8529046 -1.2743645 -4.2146053 -1.2033315 -0.0027540326 3.1186974 -2.6340158 -1.5426731 -0.63169926 -6.304033 -1.358893 -0.36702627 -1.9722074 -3.5493953 -0.4977765 1.0965089 -0.91673636 2.606824 -2.31861 0.4099268 4.1349497 0.63219285 0.5419023 -0.8386923 -3.248345 -0.129179 -5.463372 -1.7342672 0.72271156 -2.8956566 -1.4738829 3.463263 0.97038496 -1.1000524 0.88050514 4.14468 2.871387 0.643356 1.2006345 -0.65015537 2.374363 5.588372 -4.1241035 -0.39432752 -3.1783772 -1.7514188 -2.2353551 -6.194002 -1.7132667 -3.8195348 -2.3064575 0.2576561 -0.1331749 5.912718 2.9536011 -1.474636 -1.7695135 0.9235759 5.7572513 4.164872 -3.4774842 -1.0221473 -0.3259988 -1.9047724 -4.377527 -8.2258625 -3.9894736 -3.9188135 2.1222646 3.755961 -4.5518203 -0.5839102 -2.1182492 5.523971 3.007497 3.168795 -1.6832602 7.6843457 -0.6998097 0.14198029 -8.802012 1.5856963 0.08665854 1.7607791 4.996135	Cycloxydim is a beta-diketone that is cyclohexa-1,3-dione which is substituted at position 2 by an N-ethoxybutanimidoyl group and at position 5 by a tetrahydro-2H-thiopyran-3-yl group. A systemic herbicide effective against grasses, it is used in the cultivation of a variety of crops, including oil seed rape and potatoes. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide, an agrochemical and a fatty acid synthesis inhibitor. It is an organosulfur heterocyclic compound, an oxime O-ether, a beta-diketone and an enol.
86289063	5.75711 19.095076 2.1539187 -1.9486358 6.006912 -25.72187 -7.343373 12.455295 12.681594 10.527466 7.7854347 -15.031329 -6.4525294 13.516787 6.9713 -6.2927012 4.712704 -3.4408426 -29.134733 12.310782 -13.042721 -14.811382 -20.676233 -6.6600685 -13.066264 3.4014757 -2.6990669 10.720896 -1.6748097 -13.39942 1.9950866 0.9217249 4.361946 8.310032 19.610275 -0.9708435 1.0908469 12.3706 3.2721148 -3.030812 -14.891242 5.919943 -0.2542537 -4.191709 -10.029722 0.21939358 4.437169 0.48479334 -3.0977175 8.461061 17.184938 -6.7771454 10.126887 5.4322 14.680194 -4.3865104 -4.302424 -3.183602 -10.630592 -7.1865873 5.652775 -8.249513 3.1614008 6.607108 -7.11315 1.176286 3.6444767 4.695749 0.7686598 -0.25890964 2.0060315 4.5672016 -14.550311 3.526359 -0.8475441 -0.8782252 -15.2801485 11.127738 3.0553014 6.8579693 -5.051628 -10.047768 -0.9689495 5.870657 0.20495984 -1.6040848 14.5192795 4.1997523 10.114878 -9.689454 -3.26038 -2.7110581 3.1938555 -0.40265694 -7.7191467 -1.9301353 10.317443 -1.9362308 -0.07274119 -3.0631754 7.468284 2.0618837 -16.164568 1.592498 7.3777523 -1.8033106 6.9964843 -3.7566059 2.8338218 12.5277815 -9.199613 0.6314346 -2.439867 -3.182527 21.705713 -4.2430925 0.28154102 0.0134702325 17.490898 9.670744 15.209026 -3.2617953 -23.393675 0.4040956 10.660012 -20.196724 26.500704 11.454579 -4.2832537 14.611111 6.5741873 5.3960896 -16.082603 16.617802 28.266663 4.9806886 10.413873 -0.72252446 18.453537 17.128412 2.108211 -4.042554 5.1453443 8.943276 23.887907 -9.935781 -5.0561624 24.145884 -19.216867 2.813237 15.854292 1.6828868 -22.05502 -1.7267156 -2.8145025 5.5804195 19.841928 15.45765 16.962784 -7.888458 -11.785192 -0.77666175 -18.13117 -5.2333975 6.8280463 -13.233938 32.316254 8.012224 -12.364817 -3.6917512 6.0525055 4.5749497 14.799826 -7.705965 1.674018 -2.8613844 11.649769 5.078159 6.8271556 3.4985735 -5.144259 1.7372812 -6.5668654 -8.373827 9.279806 -5.82073 -0.8713666 -6.309368 -0.0059059113 -5.6803684 16.239801 4.9812346 0.59958494 1.9667343 -8.192603 5.5669374 0.09578642 -6.246361 -2.6219215 0.04251063 -2.1776824 -10.234659 7.779452 16.34155 7.3629045 4.4405384 2.5420082 -6.7194753 9.920329 13.779553 3.28547 2.949771 -3.872388 6.3063025 -3.9335115 11.093655 1.3769871 6.1907883 7.484345 -6.5017877 -0.926841 -17.094244 -6.4122543 3.9699442 -8.775167 -12.357578 -6.653456 -7.4288774 5.0302186 -4.3882017 -0.59327376 9.021627 1.6822505 -1.7238076 -1.6783227 2.3311727 14.766114 -3.025292 -4.237005 -6.751287 1.1960287 -8.429579 -7.4520326 -1.9260887 8.023637 -2.6400023 2.8482976 -5.4966154 -1.6750958 -5.85471 8.798625 7.8530226 3.5803878 2.7866805 4.4825354 15.191118 -0.60301924 -20.617397 -6.768094 -4.0367026 -6.9290776 -5.782684 -1.2051365 0.80902 1.8367174 -5.73305 2.945598 5.436636 3.5169184 0.24841623 0.4702729 6.9612308 8.767181 -2.2326546 20.038708 6.215743 4.906268 -9.813942 0.07495505 5.785657 5.370369 -9.857663 -4.2599254 -1.2391955 7.7714148 -14.2279 -2.9778006 -9.348605 5.137679 -4.7530746 6.809146 -2.003988 14.627667 -5.112616 5.3306317 -13.3210335 -3.4850876 1.896471 2.3738887 7.924623	Alpha-NADH(2-) is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NADH; major species at pH 7.3. It is a conjugate base of an alpha-NADH.
11947720	-2.5853775 8.383363 -8.766756 -3.5698154 -1.8247278 -11.328922 -8.478247 6.535432 -0.0037299097 5.427896 8.5813465 -12.111231 -0.49382454 12.959366 9.490833 -3.730676 5.785671 -0.6911157 -15.844269 7.18752 -6.423687 -9.053493 -0.4499608 -7.2937665 2.0402448 -2.176191 -1.0379732 10.070332 -5.6945972 -9.850478 -3.3822799 -2.308575 3.5846996 9.918622 0.07619698 10.932655 1.7504935 5.794706 0.18774173 1.8533152 -3.1634586 4.8164864 4.1548486 -8.01404 -3.2391849 -1.727612 9.641596 -5.7747927 -3.0811012 8.813677 9.892017 -0.46473587 5.1755567 7.7437 -0.21230844 1.2904005 -7.388717 -6.348831 -4.251658 -1.8070819 2.7543952 -3.3122706 -2.509814 0.6059408 -6.8915052 3.4234092 2.1916556 6.6909323 -2.280531 5.0083137 5.7444954 1.0870577 -5.292284 -1.2065024 -3.9610028 -5.3606124 -9.549952 8.851682 13.257609 12.724508 3.4648414 -6.770474 1.495957 4.392051 -1.6263556 -2.788003 -2.3139005 -1.3864644 10.496696 -3.3369532 -2.7714138 -5.4764266 -0.9644228 3.2884586 0.31180158 3.843255 6.712239 -2.049556 -9.281313 0.52803624 -6.5252304 -8.396685 -12.030207 -1.666187 7.166678 -0.9290171 -2.0228937 -7.4090395 1.9332149 1.2251844 -8.366152 -1.930278 -4.6648216 -4.9222555 6.6599655 -1.7798185 5.16523 2.1918604 0.0363988 11.983168 5.6121297 -2.7379656 -6.928249 -6.7228255 9.670497 -6.6268134 11.018387 4.028504 -1.7070156 4.554795 8.685467 2.4325094 -10.336964 1.972372 9.354286 4.4839735 0.49005327 -5.6319027 6.5160627 12.233566 -5.8061423 -2.8531103 -5.1234455 2.5079522 13.711572 -9.269632 -5.688113 2.5827706 -7.637978 1.5418878 10.096834 -9.103802 -15.817739 1.5142381 -0.7069891 -0.292266 9.096824 0.25132054 0.53641945 -8.202127 -1.5451655 0.34892857 -6.607961 -0.2970417 7.742431 -6.9186134 12.710021 4.978684 -8.505894 -6.090706 1.8668859 -0.91107786 9.82276 -1.2313424 2.4860723 -2.1196537 9.319877 6.7780185 -4.929484 1.4380453 8.1420765 1.3636546 -10.848964 -3.7390103 3.7205763 0.23970352 -12.134489 6.9800525 -0.7369405 1.4536878 9.682702 1.5317562 2.392871 -0.210354 -8.61708 -5.3274784 6.629997 -1.6302828 -1.7389073 -3.0758002 -3.9101064 -14.427605 2.2978811 7.682355 -1.2958499 3.5713472 3.54151 -4.9944296 9.967034 7.8840704 -3.5766003 12.785508 2.4815733 1.989929 9.133786 -0.6268185 -4.7232614 2.614337 0.09637816 -6.083002 0.45303702 -7.2940683 -10.865241 -0.577507 -9.072046 -3.08689 8.698915 -0.160121 3.9763832 -6.5507135 5.038278 16.122406 0.8633612 -5.368008 -1.8545306 1.9922137 -1.8606267 -0.50571036 -0.23025888 -3.881884 -1.2091912 -6.094623 -6.6875095 3.5199883 -4.7132783 -7.5557146 9.387024 -0.0875294 -6.7830086 0.7058276 4.5383787 8.8187475 4.5223436 -0.40610904 -6.633362 -0.7379185 5.374845 -3.4788394 3.8858194 -8.462515 -0.6140834 -6.4936647 -6.4856334 4.781024 -9.7091 -1.979189 1.9154491 2.371896 -0.9673028 5.416484 3.7494862 -1.1071792 2.0410476 15.614975 11.513987 -7.4002895 3.909468 7.294784 2.5151503 -3.542647 -12.33469 -6.970249 -3.2474856 8.944454 9.313451 -8.223627 5.2827835 0.4037845 7.05278 0.44345596 4.6408396 -0.38968262 9.428954 -3.5738285 -0.014660414 -8.108048 5.109064 0.46202937 3.4598649 8.455902	Chromoxane cyanin R free acid is a member of the class of benzoic acids that is 2-hydroxy-3-methyl-5-[(2-sulfophenyl)methyl]benzoic acid in which both of the benzylic hydrogens are replaced by a 3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene group. The trisodium salt is the biological stain 'chromoxane cyanin R'. It has a role as a histological dye. It is a monohydroxybenzoic acid, an arenesulfonic acid and a member of quinomethanes. It is a conjugate acid of a chromoxane cyanin R(3-).
443265	-2.0774798 5.322295 4.0404487 -2.4967473 -0.2979771 -11.394028 0.17874391 -0.54013205 5.014673 1.8028738 0.878706 -3.9499776 -6.020857 3.7764895 1.5324376 -0.5812118 2.4704144 -3.628467 -13.857495 6.4442735 -4.0728903 -7.008445 -5.1666203 -3.7581935 -4.3525667 1.3200341 0.9818135 3.4047265 0.9521916 -3.2135198 2.0837247 -2.236117 0.3853142 4.333276 10.1384 1.0312653 -3.3392808 6.0517664 0.8820784 0.05316378 -5.769744 -0.06142065 -1.5068831 -0.48031503 -2.3602297 0.05563861 -0.45992583 4.9832788 -0.80597425 11.9110365 4.0816774 -0.7145586 4.822904 -0.42165557 6.885249 -0.54529893 -0.757222 5.0319743 -2.160116 -2.0950813 0.9968867 -4.8936973 2.308856 4.0117764 -2.9533792 0.063351385 2.7225788 1.9703385 -0.55424654 -3.5904813 -0.2416665 3.861176 -3.8034227 2.02769 -1.030545 -2.8346374 -7.2353854 7.1172466 -1.0112631 1.4199225 -4.851539 -3.5494459 -2.5637927 1.8198712 3.213336 -0.75002456 5.8454366 2.826003 6.365908 -2.0414765 -0.055977106 -1.4658201 -0.6842145 0.73200995 0.101165235 -1.5584928 3.1436412 3.0357134 -0.22223572 -1.0898635 5.4695253 0.27608952 -6.8461046 -1.3272018 3.187001 1.4737313 -0.5956013 3.4710166 1.1897072 1.8582467 -3.9085014 1.7671021 1.5878323 -2.4562397 7.7387924 -5.2728195 -3.7026632 2.9448276 5.1368413 4.3803916 5.6417775 2.2882085 -7.6467896 -1.530868 2.124405 -9.92655 8.138008 6.127301 -6.2853103 4.026138 0.6029679 2.4001746 -5.850074 7.737136 11.977531 1.9671826 2.6043046 -0.94840276 10.468417 6.17928 -5.9338937 0.38446018 3.2061574 3.071697 13.103807 -5.4320116 -4.6603527 9.460729 -7.4349313 2.0820222 5.5716996 2.1204593 -6.375245 2.313527 -0.52121145 3.7157333 9.516476 6.219877 11.172994 -2.9175315 -9.047209 -0.03946954 -4.144361 -1.8756869 3.157428 -1.3330358 15.468446 2.9736056 -4.4769645 2.0747073 4.222966 6.032072 4.015647 -2.1012108 -2.2710085 0.538352 8.669422 7.187361 -3.0426652 -2.311901 -5.144847 0.104759455 -5.6360035 1.0025375 1.5401827 -1.5138216 3.0230434 -3.54358 2.3576884 0.16809031 4.6881576 4.4658203 0.58423483 2.847818 -0.14384405 4.2609086 1.9733716 1.6511384 1.5152311 0.845801 0.70207 -0.070009954 3.819811 7.190948 3.5890582 -1.0321531 -2.0504587 -0.1776677 -0.19134724 4.557892 1.3280518 -0.9820011 -4.4369564 -2.2611437 -3.4603453 4.2197294 -1.8896251 0.8876146 4.686117 -3.90911 -1.5246645 -0.42380103 -0.12496592 6.4528646 -3.784311 -4.5914965 -5.476544 2.3521135 1.3102255 2.4613636 1.3214163 1.5359658 0.48471057 0.7725704 -0.9101262 -0.44995174 6.6618295 0.9906201 -7.8831306 -2.7597837 -1.835166 -2.154816 -0.40629864 -1.6128321 6.3364825 2.0771494 -0.97210115 -3.3626883 -1.80345 0.24687372 2.937088 2.2037928 -2.9621243 1.9838696 4.915176 2.088361 0.9428888 -8.179683 -3.562264 2.5836396 -3.9115334 -3.8951228 2.8080835 0.3294379 2.1341665 -2.0808444 4.220162 1.654876 4.9594326 -2.021642 -0.16921298 0.8465209 -0.6772754 -0.14214393 9.16772 10.362494 -0.6915404 -4.7523055 3.2293532 2.534581 0.26541805 -1.362413 0.39221457 -0.5815941 6.778987 -4.2536197 -3.1158452 -2.331724 6.9851727 2.2519906 2.8010051 -2.8884792 9.886589 -2.301401 2.237413 -9.015417 -1.6243142 -1.9095179 4.7242684 2.9173067	2-O-(beta-D-glucosyl)glycerol is a glucosylglycerol consisting of a beta-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has a role as an Arabidopsis thaliana metabolite and a human blood serum metabolite. It is a beta-D-glucoside and a glucosylglycerol.
56927752	0.73935175 5.464228 1.0703151 -6.6819015 1.9657022 -4.8442225 -2.1491132 3.6093392 -4.9439344 2.792011 3.1581638 -3.5058389 1.4105494 -1.3182198 0.054553285 -3.651478 0.43803608 0.5393286 -5.4264326 3.2634513 -5.415244 -4.603723 -1.4407245 -7.3432126 -1.0213046 2.6572578 2.8994334 2.9870148 -3.0403686 -6.1391635 -0.5916998 -2.9243155 0.10816217 4.3127713 1.5558628 4.824917 -0.03309849 5.4528856 -1.2777268 5.932836 -3.0056014 -1.683579 0.99855447 -0.627901 -6.0201297 -0.22827093 2.7828822 -0.19658244 -1.7861778 3.3813167 4.7137423 2.7755902 3.882332 3.1136723 1.8348035 -1.4436637 3.2285442 -1.06326 -1.1158019 -2.4018767 -0.12534547 -3.518345 4.714079 4.4673157 -1.9507849 2.5390887 1.0879637 0.08577581 -0.80524486 1.2529138 -0.46816903 3.5938416 -4.8688884 0.31779355 -2.8090255 -1.1483352 -3.9875576 1.1483655 2.384952 3.6885405 -3.4158108 -4.0712595 -0.7433147 3.8304923 2.3409674 -0.5578317 1.636458 2.862223 7.0722065 -1.0453795 -1.4751471 -0.49331403 -0.7653368 3.8220692 0.2072337 1.2687979 1.0557655 -0.113633946 -1.8619963 1.9262582 1.57711 -0.7621528 -3.8613594 -2.6073794 -0.1542448 -0.7945045 -1.3691343 -0.76698846 0.548994 5.279442 -4.8957763 -2.9594026 -6.0843835 -1.2968572 2.0296621 -1.9973582 1.5941998 3.5394769 -0.26798627 5.477568 4.720037 -1.8567141 -4.0561957 -0.40821013 5.088763 -7.4211345 6.8984637 6.003154 1.1322074 4.9193106 7.5874543 -0.3416333 -5.6734 5.980019 5.991942 -1.0362082 -1.7778069 -2.2314057 7.502475 1.6682804 -2.8302684 -0.043416798 1.1915331 4.395031 8.240605 -8.868873 -1.5569344 5.259705 -7.0512776 2.0338216 4.94699 -2.1074486 -4.310866 2.7713375 -2.656484 -1.0367117 5.400124 3.436064 6.724877 -5.850091 -5.6899724 -0.5767342 -5.858525 -4.648772 3.5604053 -3.8388722 8.887135 3.4548488 -3.5597014 0.9367806 -0.4318075 3.0242574 3.7152433 1.148273 0.32707855 -2.4620755 8.423241 5.875289 -8.222779 -7.146723 5.624729 -0.5248595 -3.7736027 1.5260123 5.261346 2.1562846 -2.4896307 1.7669157 0.42568773 2.227461 7.151696 4.1414175 0.8403082 -1.6356831 -2.7299478 -0.9108374 2.7746196 2.6136036 0.37575406 -1.2129449 -1.6781968 -6.3311157 2.96111 4.4695797 -0.7232556 -1.5915805 2.1029408 1.0112302 3.2293847 3.6972065 0.5020011 2.4112961 2.9951985 -1.1931953 2.5984058 3.1255076 -5.9206514 -0.2631684 2.084457 -1.7767842 1.37764 1.705463 -3.7996225 1.6787512 -7.8582783 0.93465877 0.5501774 1.6633995 -3.0680137 0.25024745 1.0609597 2.5284944 -3.2781923 -3.6032321 0.81041956 1.2986073 2.0214326 0.3596347 -0.9092295 0.9717934 3.1476974 -1.7712001 -0.18068418 -0.7599111 2.4160056 -1.455783 1.6437839 -1.1458097 -3.3147168 3.7917788 5.5690293 3.8858876 0.4412143 -0.018188983 -2.645048 -1.8083775 6.3924284 -2.2488496 0.21842201 -4.254989 0.6158926 -4.9956074 -3.0775735 0.30445585 0.8921979 -0.6642267 1.3334945 2.482395 4.9847584 -0.4650716 -1.2724957 0.55729175 3.2247443 4.4899096 6.1304965 -1.9352343 -1.124711 1.0292407 -1.2861686 -0.6978614 -4.5386057 -0.5833087 -1.7416818 2.6705658 5.2394056 -0.12656066 3.133794 0.6639807 3.3642216 -1.1351035 7.691549 -0.5663397 4.790752 -1.4821461 0.66610014 -6.8166313 1.5605073 2.0186198 3.6187148 2.5232544	N-butyl-N(2)-(2-thienylacetyl)-L-serinamide is a L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-serine derivative.
45480569	-5.148931 10.646106 5.0614986 -0.8759459 0.58649254 -30.783728 3.9124966 -2.0532932 18.946787 6.5703273 -1.4822373 -7.2987046 -16.429329 12.607982 8.599683 -2.8583963 9.423067 -13.916839 -38.432224 17.33001 -9.636463 -24.736498 -16.755686 -6.560435 -14.330371 4.038957 2.766392 9.667982 3.3317902 -9.581536 4.1881967 -2.5949605 4.065437 13.732306 27.690557 -0.5537022 -8.16071 15.65564 2.5756917 -0.026411377 -17.422083 6.192169 -3.5395958 0.9434172 -4.279713 -1.0265238 -1.8520502 10.230939 -0.6628837 33.270576 10.806303 -5.032931 16.079542 0.59763145 24.725174 1.4246037 -6.9895706 15.951356 -6.0243993 -2.1635618 6.6817474 -11.136907 1.4048187 8.885067 -9.723407 -0.100584865 6.887965 7.6732173 -1.3038096 -12.660068 0.6813656 6.6854787 -17.41883 7.271008 0.4063124 -10.975666 -27.285013 17.582567 -0.6166957 4.6011586 -16.181387 -10.556251 -8.136139 5.1075554 8.654422 -3.920686 13.600815 2.5748272 11.790132 -5.4968157 -2.9222653 -0.5040568 -1.0723181 4.9556437 -3.2943935 -6.991189 12.748107 5.09831 1.9068565 -6.5515194 15.448128 -2.91243 -20.812843 -0.3398068 16.073229 7.1566253 -2.264099 1.622592 1.6460983 7.4078956 -12.33043 10.117762 6.388549 -3.0834491 22.641832 -15.495495 -5.6021757 8.558202 16.113514 11.789488 14.154086 5.487185 -16.619837 -6.0909615 9.9273815 -30.922144 26.089588 11.850927 -20.855412 12.366544 -0.6494358 6.066412 -20.04497 26.118835 33.217564 7.168049 7.7655325 -5.887833 23.360926 22.062513 -12.880524 -0.5999288 5.096651 5.8017025 32.788094 -9.979272 -12.419377 24.686714 -20.417944 2.883965 13.337166 6.6396003 -14.796182 6.7194614 -0.5296985 7.812668 28.711823 14.240609 29.95713 -8.054632 -28.178564 2.8478158 -12.756109 -0.22824913 8.557966 -3.5185125 43.24193 12.650961 -17.419653 -0.9977189 13.27653 18.776373 11.363095 -2.162286 -5.238799 0.92321444 18.144104 19.193218 -4.7406926 -2.7849565 -17.623096 3.223347 -15.682982 -0.05241234 0.7289025 -6.950171 3.8402123 -11.906351 5.3533835 -1.5808127 9.895721 8.546515 4.369152 10.605336 2.5515022 10.097122 2.6858847 1.288066 3.583968 3.5259426 2.1142113 -1.8586566 8.720003 21.502922 8.016874 -0.7561118 -4.104646 1.5526397 -0.44271448 12.017603 3.3308227 -4.347868 -12.0719385 -6.28873 -8.596638 13.052921 -1.9291621 1.0471809 6.087876 -9.44348 -3.529268 -2.2865012 -0.19720516 14.448824 -6.25458 -15.408106 -15.122708 4.4709177 7.714919 6.854575 0.44025803 4.032899 4.667704 2.6934617 -4.5451045 1.7719703 16.368689 -1.4912269 -21.586567 -10.088682 -5.908171 -2.0183055 -2.0906184 -3.1994083 13.349306 4.305171 3.2991474 -10.995334 -3.7405634 -5.335655 5.746867 5.1439695 -10.664598 10.66418 10.384095 13.503988 0.39931327 -22.375362 -9.543629 7.5441546 -12.534691 -8.239067 2.956753 -1.8885535 2.809697 -5.224011 10.814752 8.141014 15.823645 -2.424742 1.7700628 -0.8781706 1.6188203 1.2262135 23.057457 20.655176 -2.8178203 -10.081778 10.923459 10.263231 -0.27493924 -5.013766 4.0572295 1.6838653 14.534084 -13.612582 -9.906327 -7.23259 19.323427 5.706122 6.290474 -9.806031 26.807606 -3.3607137 5.4523473 -23.192673 -3.8794894 -6.681328 11.920828 5.3807197	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. It has a role as an epitope.
20593234	0.34867558 6.0373635 -2.817566 -6.523122 -0.98348045 -6.7380095 -4.6663623 1.5691049 -5.3200307 1.1320965 5.5660024 -7.9930086 0.96366036 5.1690054 0.21721329 -3.961113 0.100745246 -0.8238083 -8.431785 5.079899 -7.778341 -4.0107474 -0.55822635 -6.3698483 -4.3195233 -0.53629965 2.4631357 4.013437 -1.5829344 -4.433539 1.5649443 -0.6918432 0.8949161 8.008718 2.931279 5.052977 1.284142 1.3365675 -0.9574798 2.9398463 -1.3505305 1.5917224 -0.9996402 -2.6667266 -5.4178867 -1.6203969 6.2416434 -2.3501055 -0.32974482 3.648288 6.216397 2.8388004 1.666206 4.405409 0.48306096 0.96352154 3.4042037 -1.5672691 -2.478986 -2.8595543 -0.18641302 -3.4161074 4.0267262 4.1271553 -4.9153175 2.4512122 3.945405 3.230499 -1.1463857 0.917976 -0.5347899 5.9001784 -6.3148627 -2.9974382 -4.416676 -1.4893599 -5.767548 3.3991427 5.8667936 7.5125837 -1.7773485 -3.8866572 -1.7203245 3.88066 2.2321336 -2.6252518 -0.45519635 3.0651515 9.320535 -1.7794803 -5.26262 -6.096304 -1.9832855 3.0723631 -0.26822203 4.239456 1.278313 0.13552886 -5.7013283 3.1917343 1.043999 -5.009702 -3.873231 -3.065257 1.9450122 -1.617391 -3.731312 -0.5634017 -1.5366793 5.1529193 -5.3273387 -5.17589 -6.4955587 -1.6273047 3.1945224 -3.9740758 2.4444773 5.206985 0.39063114 6.781952 4.130564 -3.307727 -5.1319075 -0.5078797 6.3381667 -6.484493 11.377187 8.220129 -0.908242 2.035691 8.062142 0.26066184 -9.80964 3.2562284 7.688588 0.032711007 -2.5849779 -2.8317719 6.462385 1.9441041 -3.5510564 -1.7824216 -0.1014901 5.01581 7.9367323 -9.312232 -2.953124 3.2262163 -6.5778213 -0.14165497 3.31297 -3.6092618 -7.7766395 3.989307 -1.1056231 -3.8367724 4.585918 2.287064 2.7829988 -7.5902767 -2.2503252 -1.0343858 -4.6511264 -4.6123247 1.9738053 -5.655216 10.743193 3.1397681 -1.4589233 -0.7257097 -2.577464 1.8843735 6.212156 0.8457347 2.095055 -4.9260025 7.4705834 5.1848307 -7.4556007 -5.200081 7.318358 -0.54370046 -3.2884111 0.9626606 6.5021234 1.3195702 -5.336904 3.8730493 1.4179225 3.3662002 10.634697 2.0000014 0.7187879 -5.768713 -1.684611 -4.101621 3.0561376 0.80691576 0.04369877 -1.2163587 1.6351016 -4.149207 1.4336858 3.8138971 -2.115857 1.1698745 2.3542194 0.22921237 6.781373 2.7674117 0.8032125 3.8951812 2.3413358 4.324461 5.514344 5.923963 -4.094419 2.554929 -1.2711387 -0.32902697 2.3770742 -5.895774 -6.3451495 -2.31114 -8.310289 0.3962609 3.3586142 -0.89091146 -2.0541701 0.962683 1.946109 7.693715 -2.8578763 -4.75568 2.1892166 2.330577 -0.48406076 2.1787508 1.1798105 0.32302797 2.7057161 -2.47077 -1.6799573 0.8017538 1.0620993 -1.6607195 1.755343 1.127792 -5.1022024 1.7796278 5.0297923 4.7250137 3.5409641 1.8133247 -5.1175365 -0.28673142 5.162004 -1.159319 3.3377843 -4.5421124 -0.34156162 -3.3056302 -5.258626 5.403588 -3.6644502 1.383633 0.06111236 2.7890356 3.188054 0.71468884 1.1763902 -0.32366347 1.5041484 5.301298 9.972353 -5.205889 2.7096906 3.9992921 -1.6183915 -1.19094 -5.5547743 -0.9753071 -1.2679306 7.414636 4.248175 0.18709068 1.4608871 0.36371994 1.9242818 -2.484646 6.468605 -0.5411589 6.404834 -5.6419964 -1.5473949 -8.163462 -1.6293241 2.404373 1.7960213 1.5321019	Benthiavalicarb is a carboxamide resulting from the formal condensation of the carboxy group of L-valine with (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethylamine and replacement of one of the hydrogens attached to the alpha-amino group by a carboxy group. It is the active form of the fungicide benthiavalicarb isopropyl (in which the carbamic acid group has been converted to the corresponding isopropyl ester). It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carboxamide, a valine derivative, a valinamide fungicide and a benzothiazole fungicide.
90657215	-2.6406107 3.9895225 -1.9287488 -2.8402622 2.2543538 -8.356195 -2.8533676 3.0353892 -5.606309 3.924688 2.8838615 -6.3985415 3.215042 1.2920215 2.8666954 -3.151255 1.442394 0.61757076 -10.175906 6.87437 -6.292487 -4.4174676 -2.4468362 -9.462535 -0.22053732 2.3998482 1.9787151 6.038306 -5.6055636 -6.8741417 -4.621144 -2.200643 3.2969143 4.74284 1.3887717 5.5527387 -0.88883936 6.8887677 0.17682634 7.215798 -2.8986552 0.07520121 0.6099278 1.1528653 -6.7654204 -1.648427 4.798005 -0.88379765 -2.7766263 4.6856084 5.88766 1.9554124 4.257501 4.6357937 2.4594681 -3.0311308 -0.4633616 -2.865372 -2.8018856 -2.4178686 -1.6519073 -3.8779829 3.0926762 4.2345815 -4.6319003 3.6950216 -1.3930355 0.9718065 -2.5347617 2.877378 1.9328393 5.5796456 -4.7565846 -0.08367488 -2.6860292 -0.9470942 -5.662826 0.95462376 2.4371629 7.6029763 -1.8813438 -3.6359882 -0.56534326 4.5626974 0.13759342 -2.2022333 1.3449521 1.2434409 3.919203 -0.6835473 -1.8121544 0.060504254 -0.6867541 4.452092 0.32617995 0.044336483 -0.5531876 -2.2636955 -5.908912 0.36660576 -0.5782855 0.9636412 -5.6517158 -4.039462 2.892187 -2.101623 1.147247 -2.8127556 0.13031948 4.134784 -2.8020353 -4.7188783 -7.3937144 -0.65075016 3.2240121 -4.6571093 5.378954 2.2894483 1.5824646 7.6781445 2.5033877 -1.5412439 -5.8187656 -1.2063129 6.5273046 -6.3654075 6.9194055 6.5813413 0.18992737 3.9495885 9.865844 -0.61702466 -5.8056617 5.2739363 6.3032246 -0.38288456 -3.5412781 -4.9698577 7.111549 5.136177 -3.651606 -0.5924815 1.9925705 7.4293895 13.093521 -7.8268757 -1.8572555 3.721312 -8.454806 3.5376058 6.9996524 -2.7361255 -9.784247 1.6701574 -1.5549941 0.2607467 5.879819 2.9367743 5.170974 -6.8656955 -6.6821957 1.3545108 -3.6922412 -5.8780446 4.6773553 -6.526108 10.174464 4.4799013 -2.843591 -1.6406362 -4.0948744 1.5944926 5.6803427 -0.8022525 2.93619 -2.5241668 9.324367 4.1179028 -6.712125 -6.73223 10.321115 -2.246186 -4.3279843 -1.094176 7.4121847 2.1295338 -7.3660026 0.11404154 1.4126353 2.3557243 10.104031 2.555461 1.1550536 -3.744618 -7.5435457 2.396467 3.59462 1.3680078 0.7801714 -3.9228082 -3.6916196 -10.507689 3.6182032 2.2272909 -0.92446685 -0.33734846 2.9595647 -0.8082207 7.0732384 3.3724189 -0.8765012 7.0247164 2.1957448 -1.1866183 6.710019 3.0117123 -6.7014627 1.10443 1.5779004 -2.883423 -0.0043358356 -0.13035977 -4.2799993 0.825618 -11.667668 1.8658473 1.1484358 -0.821776 -2.1435657 0.52333885 0.95269924 5.8249555 -1.8062018 -3.495593 -1.0164269 0.6352182 2.277845 -0.7958726 -0.13610451 -0.9315144 4.888784 -4.029733 -2.121623 -1.1786534 0.3124776 -4.5748734 2.2433004 -2.1318586 -4.2412477 4.8483996 6.2311606 6.0443525 -0.32643163 0.5060849 -5.6859503 1.2132809 7.7749295 -8.667266 1.2254221 -4.206317 0.6343068 -6.7536616 -5.933856 -0.6621253 -4.089059 -0.18916795 3.8021789 3.4396079 4.936398 0.29254702 -1.76694 -0.4414914 4.321359 11.146953 9.409496 -4.1854253 1.3835738 2.2088692 -2.1029801 -4.0000377 -7.003952 -5.02667 -4.296817 3.9580216 6.308021 -3.8728678 4.3377566 1.3469979 6.92384 -1.8788688 8.639958 -0.59960204 6.773385 -3.0359318 1.2832776 -4.923903 2.80294 2.5675054 5.657758 3.4712307	S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a N-hydroxyimidothioate, a S-conjugate, a dipeptide and a member of indoles. It derives from a L-cysteinylglycine. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine zwitterion.
52921825	5.3811736 9.065136 2.1940312 -10.486628 0.10820711 -7.2741923 -7.468963 5.4843745 -14.426408 9.68164 16.065258 -12.075313 5.9397097 -1.3629494 0.4320027 -6.134254 3.7890232 11.207731 -16.570286 0.83060265 -3.1940796 -2.6044915 1.7903945 -19.120604 -6.1437635 11.721158 1.9311745 17.085691 -9.219975 -8.636411 0.7833276 -8.696526 -3.8954473 7.888385 17.6743 11.984046 -4.528692 20.193844 -1.9781935 11.250226 0.97646886 -17.371214 -2.6017714 -2.5380216 -15.547494 3.014121 -2.56001 4.066525 -3.6174126 8.463581 12.950795 9.21667 11.857197 10.602274 5.3096533 -12.030441 -0.95396537 -0.22084343 2.188542 -6.5658107 -0.9775946 -17.863092 -1.1137635 21.770983 8.461308 1.4739747 0.3393683 -1.2973626 7.074481 -12.709639 4.316605 -5.0474777 -6.296801 6.43878 -2.0862374 4.099378 -2.435274 12.795538 5.612135 2.8964567 -8.869445 -0.2817865 3.8402054 16.728436 3.6111224 -0.8789241 0.23534659 1.4201541 18.781158 -13.589162 4.3877125 8.851333 13.523167 -4.532142 -1.5400094 -2.9091573 -0.41063225 0.4069903 6.0152845 10.691827 7.8265395 5.1632094 -9.000938 -1.2916301 -14.930771 10.973294 1.024143 2.873192 8.457856 13.834429 -7.6878524 7.375422 -16.872427 -6.618452 -0.8813864 1.4754336 -8.8920145 10.950158 11.037648 16.763828 22.791569 3.872118 -0.8613271 0.5756898 12.246285 -29.437805 12.978236 20.727015 -4.338889 14.916529 18.310635 -14.44626 -6.2422028 4.543332 12.494697 -6.966633 7.869252 2.2206926 20.431911 3.2510371 -8.292229 1.6126559 4.166658 7.72126 16.169466 -26.08876 -8.641346 18.091383 -13.904779 -0.3058189 1.3605317 -2.89427 -14.268728 4.49855 -7.1528354 5.0666723 3.5941947 15.986402 24.754082 -3.0852923 -17.472712 7.849449 -5.27226 -10.110286 15.507308 3.0622067 5.261968 17.975712 -5.90244 11.330541 3.042429 12.464987 -1.8349574 4.427291 -1.7458928 2.3642132 21.267338 5.2287436 -16.96131 -14.238241 1.1937635 3.8135946 -7.2449903 0.7171303 13.394213 6.2890387 -5.6336074 -1.9743949 8.683433 14.08555 3.3586216 19.538347 -1.8402157 -2.3632524 2.1961217 7.5465107 6.7190857 9.793982 11.008946 4.1737175 -5.8049035 1.628151 4.538075 1.5380487 4.9285507 -12.360989 1.6041429 -5.171428 2.6858404 -3.007688 -7.7315865 2.8317955 12.246957 -17.582235 5.2782907 -6.2501388 -4.0853715 -9.042903 12.642088 -7.865619 -7.2259994 15.041484 -10.448423 6.9321513 -29.981592 7.604044 -12.183758 -2.3213546 -9.896634 11.688069 4.988891 2.7016978 -5.3699746 -8.339145 2.6283317 0.8813089 18.654064 -2.2695563 -11.371239 -4.8462634 -4.0030236 -4.5880685 4.150169 -3.540362 1.2733445 8.001116 0.21665618 -1.6791284 -7.5463195 19.056183 13.436118 -0.036618084 -2.732874 3.7245383 5.6271453 -8.161232 14.4168215 -8.741668 -15.136388 -9.704504 5.61378 -9.033444 -4.6064615 -7.3689895 6.011926 1.6688454 7.8013043 -10.768215 14.14204 -4.5957756 -10.339307 -5.012619 0.65353715 4.6398153 -3.6560917 21.737692 -4.6548147 -1.1227641 13.635301 -9.217858 -11.703937 5.6420746 -6.0118833 -0.6411027 13.059476 11.835608 2.9413116 -5.37652 11.536408 12.6718 10.2922325 3.12624 8.576852 -0.10748776 7.3719215 -5.5625706 8.135297 0.31639516 4.0323277 5.5292525	(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid is a very long-chain omega-6 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 18, 21, 24, 27 and 30 (the 18Z,21Z,24Z,27Z,30Z-isomer). It is a hexatriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate.
78145917	-1.4606792 1.8532624 -1.7657108 -2.6718426 -1.0502064 -5.2537236 -3.6894302 1.7695329 -1.0085362 1.1361141 5.2664537 -6.1081057 0.2363145 6.754942 3.766877 -2.713178 -0.67936826 -1.1197293 -7.922819 3.8126967 -5.269538 -2.4233365 -0.009231903 -4.2681785 -0.90959203 -1.3084841 -0.5127543 6.0246835 -4.266913 -1.9386764 -0.3217891 -1.9281843 -0.077698916 4.326701 1.3553878 3.9574943 -0.19357759 1.8991244 -1.9319025 -1.1024224 -0.23409925 1.0102906 1.2603927 -2.362389 -1.5064161 -2.285848 6.4535666 -3.17729 -0.400316 4.761515 4.690441 -0.32217082 3.3154552 3.1114767 -1.2333094 0.6508304 -2.2548077 -1.7167286 -2.8182797 -1.1634068 -0.9498669 -1.2969168 -1.0540158 1.5186785 -2.9425678 0.5968302 1.2319349 1.732918 -0.15833744 0.76035345 1.2157521 1.2783538 -1.4051771 -1.0274874 -2.8620646 -2.0516832 -5.273866 5.5418944 6.1772513 6.637224 1.6707762 -1.1450957 -0.47819135 0.55291146 -0.4870441 -1.8458893 -1.460403 -0.21767545 6.500698 -1.1393795 -2.4124727 -2.9806905 -2.0556972 1.0938878 1.0152471 3.2480853 3.9729867 0.80941784 -3.3523755 1.8047624 -3.0625277 -3.3229191 -4.097369 0.5171599 0.945323 0.21558169 -1.6888881 -4.7373743 1.206827 0.66900146 -5.351308 -2.4967918 -1.6541775 -2.061862 3.527019 -0.5366858 2.601353 1.412946 -0.75022167 5.58164 2.9801507 -0.51365227 -3.0157442 -2.5027056 3.898883 -4.823207 5.4551725 1.996973 -0.05071756 0.8380523 3.9753568 -1.0375329 -4.4312778 0.6768433 2.370213 1.5909622 1.2938325 -1.5615467 2.3153 3.8597667 -4.412792 -0.26229566 -3.1288626 -0.29012847 6.440231 -4.446549 -1.8356191 1.4891144 -2.4129863 0.51668215 3.400965 -3.643048 -5.8357177 -0.08628766 0.8811023 -0.22587532 1.4449162 -0.043076888 0.15967989 -3.0852177 -0.32862765 0.010947406 -3.1070344 -0.4249507 2.3837123 -2.0190973 3.7955441 2.1707067 -2.2634826 -1.7526586 1.5752742 1.6958417 3.0581975 -0.4162321 0.1265624 -1.8928196 3.737141 4.0455494 -2.9381418 -1.7528545 3.1006086 3.620646 -2.8751814 -0.27709347 1.9104028 0.8494451 -3.0587807 3.224235 -0.09089686 2.5395408 3.656593 2.1974015 0.70112795 -0.476234 -2.269721 -3.9727187 1.7212615 -0.55387443 -0.5001305 -0.78381175 0.050277814 -5.409679 3.304487 3.3747451 0.07757092 2.126975 -0.45599934 -0.9945962 3.8126602 3.879989 -2.3817196 2.379932 -1.685172 1.8794758 1.4133033 0.66952777 -0.20239007 1.7356292 -1.3216211 -1.3475479 -0.112975396 -4.615591 -5.002701 -0.563069 -3.5523236 -1.6572697 3.951492 0.1402311 1.2228824 -0.80423474 2.2644083 8.442783 0.98519146 -1.9245329 1.0494505 -0.45946026 0.24457347 0.7432495 -0.17509213 -0.94550043 -0.04596124 -1.6276214 0.044610888 -0.004127778 -0.57550645 0.046975717 3.6085818 -0.6095965 -2.792539 0.2388935 -0.35376126 3.7358088 3.7598386 -0.95652455 -4.083684 -1.0311998 0.7146667 -1.890042 1.4253126 -2.093518 0.3007337 -1.1666977 -1.6262228 3.0991495 -3.1754997 0.08458893 -0.83078504 1.8386463 -0.12936649 4.060128 1.9624288 -3.573313 -0.38574016 6.647585 7.6924987 -3.491264 4.244253 2.844464 2.5510006 -2.146947 -5.980511 -3.7590165 -4.545551 5.6873612 5.7706714 -3.2676058 2.8249884 -0.4146182 4.923411 0.5638127 3.9961874 0.761924 5.70701 -4.0104756 -0.39644656 -3.9269238 -1.692198 0.36445102 1.6807925 2.2812335	Thymol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of thymol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from a thymol. It is a conjugate base of a thymol sulfate.
71668320	7.388332 22.460144 5.1472597 -9.927682 7.8844047 -25.895153 -4.4840026 17.950287 1.9597027 15.642662 18.085392 -17.825792 0.65422636 7.47681 5.207108 -10.396526 7.8509383 3.485735 -37.945625 13.3813095 -21.02811 -18.606653 -18.292784 -23.382565 -17.600441 11.63415 4.4603887 23.121138 -10.50918 -16.76346 0.51026016 -2.7078552 3.1746492 18.946003 23.972742 11.189537 1.2500048 26.569118 -0.9233953 6.960191 -12.600847 -5.138983 -5.529134 -9.098045 -24.92313 0.5898579 5.8212833 2.1865351 -2.8076615 13.219422 23.754997 2.152648 16.01696 14.586267 20.12074 -10.024511 2.7998545 -1.4332492 -7.2694783 -15.390954 3.655439 -18.520575 11.200619 24.471958 -1.0084285 -0.70589536 4.935584 0.70680237 7.849532 1.305145 1.033204 5.911929 -23.227812 12.447739 -1.4694947 3.8232577 -17.996845 13.455606 7.0014753 6.6562243 -11.975947 -9.547156 0.13628769 14.061308 2.7158127 -2.5104806 13.631864 7.4654307 23.267967 -14.963697 -2.64123 2.3351886 12.285848 2.3135822 -5.8192315 -1.8420762 14.878829 -2.4393897 9.592836 7.6605864 13.013974 11.666697 -14.910868 -1.9253703 -6.399631 1.7350907 2.7735696 0.9515801 10.475981 26.902475 -20.357836 -0.29038322 -17.48179 -4.322158 13.390124 -2.983614 -4.809393 4.860031 16.864483 19.588415 24.70214 1.0740477 -27.041395 -0.29768586 14.215618 -31.431551 32.126972 21.538586 -4.17199 25.299002 20.092394 -4.291214 -19.669197 21.150488 30.922304 -2.0804005 10.718763 2.0113747 34.47464 16.763317 -5.547336 -4.292349 5.4607573 19.253153 33.05536 -32.09378 -10.393259 32.390522 -29.699764 4.484702 17.149792 -0.34443912 -28.235218 6.303145 -10.934939 8.015977 22.221817 26.83767 33.126507 -12.822413 -20.543228 3.264005 -25.327492 -13.837002 13.774343 -9.735919 32.220367 18.106594 -18.021324 2.4215214 9.143266 16.69296 11.299173 -5.349227 0.042340267 -6.193552 32.27755 11.484953 -9.706008 -10.787618 2.096224 -1.4209737 -9.025152 -1.1538424 20.362755 4.855821 -3.2445428 -4.7373767 5.9569373 3.8000927 16.169792 19.420166 1.7042283 -5.7616425 -4.512175 9.464459 3.8134258 0.7862578 1.1860338 -0.51502186 -11.270438 -10.39817 14.39016 16.954317 4.0647287 -1.8519586 2.673354 -4.2888856 12.094102 12.552204 1.2747115 5.1314864 4.3403387 -3.3131347 2.26884 10.275267 -9.195564 6.558212 18.007921 -4.220305 -6.1333117 -3.943003 -11.493453 11.268573 -27.782248 -7.948422 -9.66172 1.3887601 -2.2246041 2.6501968 0.30558586 13.122209 -9.828928 -8.017631 -0.4709395 2.3574104 24.705812 -4.1637974 -6.539412 -5.5919747 4.4041986 -1.8470292 0.5821356 -6.457209 13.009568 0.7679156 2.5910625 -10.426589 -6.467135 5.1676364 18.266523 6.8775034 4.359089 2.4040158 -0.89072675 5.690346 9.011891 -24.839722 -10.564374 -6.0992346 -2.0183618 -12.82215 -6.0178323 -5.1437206 9.563976 -3.6569748 9.96475 -1.7561657 13.838118 -8.36247 -3.9386537 3.1810105 13.169571 -0.9809802 20.805132 13.887579 -6.000988 -14.783003 5.188406 -1.2758965 -2.3870044 -5.6417885 -10.102874 -0.7372802 17.506224 -6.3093815 0.91885996 -7.8705535 13.534278 -0.43977198 18.488642 -2.805408 18.084229 -5.5270104 5.2818117 -20.252237 1.767038 8.48549 8.578915 9.98794	(6Z)-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-octadecenoic acid. It is an 11,12-saturated fatty acyl-CoA and an octadecenoyl-CoA. It derives from a petroselinic acid. It is a conjugate acid of a (6Z)-octadecenoyl-CoA(4-).
10290858	-0.34782416 1.8987281 -0.8420731 -2.6796093 -0.14190324 -4.0420704 -0.45540822 2.3253353 -1.2012383 1.7144185 0.7536076 -2.661556 0.7744132 -3.7257717 -1.0442467 -2.6572807 1.2679174 -0.8411427 -4.2404194 2.4487183 -1.2887434 -3.6625512 -0.9443936 -3.7958846 -0.19083993 0.8067316 2.2614713 1.6931796 -1.8950598 -3.9436529 -1.2006247 -1.8893367 0.9995747 3.6706707 1.0890766 2.624219 -0.93554413 3.5392215 1.81106 4.2115097 -2.3655005 1.3468031 -0.67073023 -0.37105247 -3.7313242 0.14757298 -0.6322248 0.5410569 -2.0020804 2.5090742 2.5753112 1.1790422 1.1744812 2.5804172 1.5953971 0.53046614 0.47552073 -0.5262907 -0.04041989 -1.630633 1.0121796 -1.1181878 1.8077607 0.9155691 -2.9685915 2.2925992 2.0590966 1.6247182 0.44933128 1.262143 2.1641035 2.4801283 -4.2196784 -0.122517005 -1.8815588 -1.3858998 -2.7542505 -0.45776528 1.0621376 3.3914332 -2.371304 -3.4969501 -2.5113525 3.1565802 2.736188 -1.8707458 -2.0059934 1.6657952 1.0817865 0.08202717 -1.3042016 1.1143497 -0.39471382 3.9723606 -1.0185227 -0.3346376 1.3532555 -2.1647804 -1.7464007 -0.38022682 2.1372957 -0.053019013 -2.4619784 -1.5423836 -0.6327355 -1.2877665 -1.2713524 -1.3335849 -0.5462295 2.5077858 -1.2192072 -0.58945006 -3.0330296 0.3454311 1.0167482 -0.69132936 2.0564864 2.389623 -0.53598523 2.5574899 0.7320439 -1.3172383 -1.3290713 -1.4795188 0.46734515 -2.0730765 4.534225 3.0138597 -0.33351907 1.5893 3.229918 -0.2957086 -2.7256584 3.7672617 2.3948257 -0.5044161 -1.0689335 0.2574789 6.4788375 1.443952 0.13714966 -1.3779299 -0.3980457 2.4586728 3.6231153 -4.4501996 -1.8317765 2.8825483 -2.142747 0.44569114 1.0671834 -0.5240684 -1.637543 0.18643415 0.102915354 0.3881394 3.7660408 1.5225188 3.4448698 -1.967974 -5.1740794 -0.55976677 -0.8532627 -1.8408673 1.0133798 -3.0418606 5.0689316 2.7548857 -3.3754501 -0.5894246 -1.0485816 1.3915293 2.934401 0.7028844 0.49629617 -0.9237405 4.1278353 3.2233691 -1.9797618 -3.2616599 2.1650877 -1.4709979 -2.8671472 1.4367442 2.0139008 1.2673899 -3.1374116 -0.012398809 0.7896675 1.43396 4.807185 2.299872 1.308083 -1.0579271 -2.3234544 0.5721935 3.362394 2.026026 1.6218473 -1.1412668 -4.3280277 -1.2784219 0.53037506 3.1125512 -2.0421236 -1.6280004 2.0888243 1.6709795 1.5808251 2.3571973 0.7433532 0.7921313 0.74487567 -1.4971973 3.5690465 0.9785435 -3.7180967 -1.8194531 1.9365302 0.84706724 0.039079763 2.6329203 -3.3168385 2.3590407 -3.7224565 1.304371 -0.68420595 1.6524342 -2.973487 1.2806141 -0.088805005 1.2791725 -3.9861672 -1.3419126 0.35115182 2.1708224 2.4701698 -0.9598579 -1.7192227 -0.77244586 1.8358591 1.3846056 -1.0376333 -0.15795854 -0.058345824 -2.9445405 0.76197064 -0.07646337 -1.747731 0.14982036 3.9566708 0.47336823 -1.4770966 0.94354355 -1.0753636 0.855427 3.293296 -1.6437622 0.7260334 -2.1336617 0.13404284 -4.1712146 -0.33361664 -0.68245757 0.40181184 0.28860953 1.2819757 1.8622297 2.060792 -2.0251408 -1.9191113 1.0243436 3.2782655 2.8690352 0.88542825 -0.48521262 -1.4905208 -0.23667732 -1.1604854 -0.08259592 -2.7293408 0.21437564 1.4876205 -1.2947024 1.2877645 -1.2110441 1.3304873 0.4995379 1.4780352 -1.9566306 5.3154197 -2.4743423 1.2873317 -1.0484414 -0.46242657 -3.5114193 1.7881396 0.29955652 2.8084433 2.7594206	3-oxo-3-ureidopropanoic acid is the ureido derivative of malonic acid. It derives from a malonic acid. It is a conjugate acid of a 3-oxo-3-ureidopropanoate.
9576089	-0.7952927 2.404372 -0.82110816 -1.5493389 -0.78811693 -1.6086751 -0.7906923 2.4569356 -2.8012812 2.91707 2.4514933 -3.9018557 1.216963 1.4928443 -0.97825545 -1.1259648 1.5294828 -1.307786 -5.086233 2.7431667 -4.1290236 -1.3465265 -2.7263763 -4.0149374 -2.1832104 1.1711915 -0.35658866 1.2368628 -2.413818 -2.220662 -1.0190008 -0.9728189 0.61992073 3.5463214 2.86065 1.027901 -1.744939 4.2383857 1.0345795 2.8914673 -0.8909153 -2.2614396 -1.5168791 0.8316572 -3.553404 -0.49226618 -0.7140112 0.3241021 -2.793486 2.286405 2.2889602 0.48325157 1.4939761 2.5892978 2.163447 1.1528404 0.33079332 1.503008 -0.52091694 -1.573995 -0.81397563 -1.9947255 1.92079 4.907725 -1.7101319 2.4353328 0.76466864 0.18696803 1.0355812 0.3550308 1.8918886 2.1984134 -3.0780747 0.23379347 -1.8863642 -0.45334274 -2.4209373 1.0740851 1.4789801 3.285905 -2.6265965 -1.0385301 0.125514 3.4726105 1.6736953 -1.3556737 -0.6772697 2.419857 2.033445 0.55735445 -2.0812242 2.1258354 -0.43598905 2.2857354 -1.6354538 -0.64393705 1.4720021 -2.2544293 -0.67932165 1.2200274 3.0511231 1.0789309 -1.6179421 -0.5867356 -2.4163585 -0.3694281 1.1521769 0.12277484 0.7230398 1.1774575 -1.4796628 -0.7211537 -3.4310832 -0.32828134 -2.6371746 -0.5139367 0.09620988 -0.20831618 2.5137336 2.658447 1.4778433 0.19556786 -3.3494487 -2.131135 0.93964237 -2.3424368 3.2282615 1.3822141 -1.047689 -0.46730652 3.0964463 -2.3917327 -1.8146006 1.9001392 2.4669476 -0.9754129 -0.014238484 -0.2932946 5.5050645 -0.30798352 -1.7749133 0.1989554 2.2765236 3.4200232 5.1668367 -3.1569843 -1.9690185 3.7267616 -4.219726 1.2764018 -0.062007964 -0.72118723 -3.646201 1.5519569 0.7855962 0.79928714 1.6358386 3.5547297 3.9696019 -0.63517654 -2.0706792 1.6902673 -1.0031372 -2.0680792 1.2813379 -1.5356581 3.1889842 2.2654374 0.042440787 0.5829007 -0.8467471 1.1755974 0.5770674 -1.9083191 1.098833 -1.1153044 6.910331 0.7754977 -1.7874007 -2.993921 2.106428 -0.23222932 -1.3650475 -0.83916545 5.201654 1.247455 -4.01638 -1.7149032 3.3041043 1.0708683 5.8208127 3.8638387 0.97773176 -2.4975924 -1.840326 2.1938562 1.0136572 1.2922889 2.496798 -1.3478975 -4.1137276 -1.1624037 2.1752477 1.188667 -1.284728 -1.9948431 0.32951516 -1.474509 1.8232217 1.7155945 -0.68266565 3.013292 0.6067245 -0.6198384 2.464571 0.3407152 -1.8968232 -0.71766996 3.4056454 -0.56910914 -1.2579935 2.7143679 -2.0582705 2.8854349 -6.9743633 0.39405686 -2.1459045 -0.8041942 -3.0518317 1.9534748 -1.280594 2.5852847 -0.36782658 -3.3637767 1.778537 1.231518 3.069725 -0.7372256 -0.75634766 -1.248467 1.3070569 -0.15616146 1.937398 -2.0726955 -0.49044037 -1.1024708 0.14657372 -1.7392085 -1.8490356 1.8822674 1.7645948 2.5076282 -0.22070166 1.9265168 -0.12356487 0.5560169 3.984723 -5.264221 -0.14651002 -0.6226889 0.0005515646 -2.0549064 -1.1602038 -2.562224 0.2244089 0.22986469 4.421766 0.9361835 2.9646592 -0.21460043 -3.1511896 0.6364567 2.4049976 2.349872 1.9914956 -0.5254957 0.36219472 1.9569374 1.1321383 -2.876499 -4.937186 -2.144869 -2.7944887 0.24706897 3.6681523 -1.5653191 0.15682821 -0.4824911 2.5527031 0.1880834 4.9134445 -1.1437835 2.5938172 -0.5541603 0.07245132 -1.3488252 0.59548986 1.319878 1.2878538 1.6698434	Alliin is an L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group. It has a role as a plant metabolite, an antioxidant, a cardioprotective agent, a neuroprotective agent and an antimicrobial agent. It is a non-proteinogenic alpha-amino acid, a L-cysteine derivative, a L-alanine derivative, a sulfoxide and an olefinic compound. It is a tautomer of an alliin zwitterion.
10385447	-2.3515692 4.7016325 -0.9880699 -3.693154 -1.5376716 -10.638628 -7.177708 0.8885346 -3.4497051 3.6404567 12.491805 -10.71806 4.614274 10.059188 7.6989465 -0.70342076 6.1019998 0.8286219 -13.943645 8.369372 -2.5830028 -5.5299125 2.781563 -10.848182 -2.077762 -0.87690425 2.3595226 13.6224165 -4.352224 -5.1698165 0.012181371 -2.3593552 4.5471544 6.6158447 3.4671466 6.580383 2.3225925 4.388264 2.962183 1.3587956 -1.8608019 3.8179007 -1.6274905 -7.647982 1.7376858 -3.423685 7.153749 -5.8121943 0.62016565 4.3470106 8.562797 -0.3947391 1.6202248 4.9911494 -0.30578968 1.7563583 -6.3794813 -1.6138295 -1.620877 -2.9997408 -3.2431295 -2.4722507 -2.765994 5.446432 -1.8615813 -0.61149794 2.1995854 1.3979009 1.9623955 1.4479063 5.552368 1.4925984 -4.5881248 1.1473734 -4.743439 -4.488908 -11.603837 10.714388 9.612643 10.335864 -0.58388025 -6.2001176 -1.1963491 1.9346876 1.9485077 -3.5059812 -7.231323 -3.6440017 10.585053 -3.0675256 -2.385964 -5.876293 2.8976781 2.5569894 2.0079556 0.45385545 3.8747666 -2.5617197 -6.8512554 -0.19877927 2.519953 -7.6409736 -8.055386 -3.9359596 2.373813 2.8563251 -1.4523734 -7.407465 3.2078395 1.5662168 -2.4592857 -2.7317216 -7.552222 -3.7255058 6.4624615 -2.7350159 1.4759483 4.0315824 1.823554 7.413681 5.5907764 -2.1174266 -1.7319145 -2.7949994 8.610854 -9.355417 8.283891 7.329829 -6.4027314 2.541584 2.6299024 -0.10422866 -11.604528 1.4331396 9.38961 5.4378524 -2.576472 -5.3882337 7.605061 8.531653 -3.3176587 0.08737512 -2.7608445 3.7796423 10.91527 -13.232908 -4.595395 2.0470233 -4.847376 2.534515 6.278908 -3.702965 -14.36964 4.141384 -0.16849673 4.374415 5.909112 1.4130981 4.3834467 -8.269048 -7.654246 1.151097 -0.004820019 -2.7124202 9.830648 -4.560296 11.992883 9.174048 -4.953905 -4.0194526 0.42130458 4.1418886 6.549134 -0.5285869 2.181998 -1.015189 7.473567 2.972126 -5.7807436 0.37684983 6.8045745 -4.1453705 -10.78993 -4.115648 4.9022455 -2.192185 -9.979733 1.8590441 -0.98378277 1.4831301 6.017853 -0.20989831 4.1075516 -1.1001775 -3.9742506 1.9316481 8.084954 -3.3684607 1.8567183 -1.0404145 0.9580411 -4.556066 2.92981 4.3115172 -1.0723411 -1.9904965 0.94850916 -3.331495 7.653996 2.5426948 -2.332972 7.2540674 3.2720656 -2.7380087 8.034942 -0.3616663 -2.5708396 1.7123766 2.8587868 -2.843392 3.615763 -3.2419739 -9.716847 1.4934723 -8.28427 1.2257966 4.93029 0.6623024 0.16573037 -2.832794 4.4794006 11.998808 -0.79628533 -4.03075 -3.40328 0.007692188 -3.3504412 -1.0261635 -3.8156128 -3.3801837 -0.16890852 -3.4004064 -2.356441 -0.6007811 1.0762681 -1.8554251 0.6469027 -0.111197926 -4.529689 2.6911993 2.299632 6.1766615 3.7087824 0.9291282 -4.5238967 -2.2378528 3.7053723 -5.334185 1.1605984 -6.3486323 -0.976487 -8.99247 -6.621484 1.1159862 -7.508606 1.7029109 2.489587 1.5420032 1.0122095 2.2553937 1.5484445 -3.4722116 2.6255221 10.595902 6.7965074 -2.539083 2.9768062 6.5883794 2.2112164 -0.7774562 -12.099994 -2.8777819 -5.639512 5.797651 5.382152 -4.099388 6.079895 -0.60319126 5.3472567 1.820218 2.9429066 0.42459416 6.109677 -2.7198992 2.1095726 -4.8958874 1.3806413 -0.9711945 4.975395 7.021799	8,5'-diferulic acid is a polyphenol composed of two molecules of ferulic acid joined by a bond between positions 8 and 5'. It has a role as a plant metabolite and an Aspergillus metabolite. It is a polyphenol, a member of methoxybenzenes, a dicarboxylic acid and an olefinic compound. It derives from a ferulic acid.
71581112	11.1899185 24.858004 7.956293 -12.171977 5.589383 -26.303316 -9.282237 16.81651 -3.1258295 19.196783 27.034233 -17.764368 2.374435 8.048486 6.886053 -13.55957 8.865573 5.258441 -38.54309 12.237288 -20.973703 -17.981329 -16.914995 -23.626917 -20.32651 12.564364 5.3703423 25.894142 -12.320443 -19.274826 -1.0095975 -7.2327623 -1.0075594 18.171541 29.432411 13.965707 3.2474089 26.791155 -0.7497761 9.892278 -11.24684 -10.036795 -5.3437147 -9.311074 -23.84567 3.995964 7.8263683 1.1257013 -6.490531 10.295258 28.956217 3.8975716 20.100887 15.281247 20.212029 -11.363017 1.7300975 -1.7522787 -8.44828 -15.208924 6.038082 -19.944864 7.354473 23.292852 1.176947 0.2315925 8.610967 0.6085672 9.31726 -7.125559 3.7863903 4.4297576 -22.110052 8.812368 -2.8702595 5.657097 -19.822844 14.247235 9.801575 7.207151 -11.772836 -9.734008 1.1965529 16.570118 4.0639963 -2.6025748 11.544815 8.1628275 24.439697 -15.968301 -1.8568406 2.8876634 13.805011 -0.29916352 -9.673316 -0.8305606 14.279687 -0.77532405 8.143302 7.9646893 13.04743 10.332807 -14.656605 -1.8395826 -10.419679 2.5363984 1.2069682 -1.3514282 12.631302 27.586657 -22.121586 -2.4448593 -21.077946 -6.4958158 14.007966 2.5250444 -9.507338 6.115297 19.80801 20.526978 31.743242 -2.3290076 -21.08468 0.2818564 19.462221 -39.38857 34.774 26.8611 -5.549523 29.52236 21.539932 -7.981801 -19.923714 19.748304 30.419077 -2.1860483 11.62571 -0.2988206 34.809223 18.125364 -3.4510388 -5.7394114 6.8641396 19.714743 33.341278 -34.770706 -7.6501513 34.505974 -28.645731 1.6080468 13.722205 -0.09959024 -30.074165 3.282311 -8.070654 6.435954 16.947466 27.242443 34.11579 -12.728552 -22.082996 7.9055133 -21.28274 -15.182231 17.95044 -10.165935 26.7899 20.72963 -20.850117 4.6163588 7.6511374 18.047497 9.585548 -4.092518 1.2763906 -4.782716 32.765995 11.382939 -5.9003243 -10.971541 1.8308071 2.3590817 -9.937123 -3.3487425 17.930939 2.7045617 -5.850387 -4.5070505 7.6119566 6.1106086 14.832965 22.329576 2.0881388 -4.296555 -5.271045 9.15864 7.115899 0.732074 2.5391288 1.0150347 -9.754421 -9.198653 12.945411 16.51207 5.9605536 -1.3049928 3.2706776 -6.9120674 15.079509 10.5114975 -2.1378212 5.0433073 6.792163 -5.575201 2.2390766 6.6572456 -3.3248024 1.082351 18.433758 -4.3356605 -6.156475 0.6759662 -14.221834 9.8935 -30.861704 -5.7158465 -10.774797 -2.7830486 -3.410684 3.0505323 2.493361 14.100972 -6.602713 -11.284177 4.064739 2.0845199 27.489454 -7.2802424 -8.218566 -9.002622 5.15912 -1.810959 0.736851 -9.1372795 12.249447 3.9321978 2.0163074 -5.761619 -6.843411 10.923439 20.980385 8.190851 5.0386677 1.5582314 1.538165 3.1021118 13.17077 -21.811272 -13.059085 -9.671613 3.2956657 -11.89486 -6.0378156 -7.2489657 9.71622 -2.3777976 10.717007 -0.71540976 17.512535 -8.222329 -5.1946073 4.068442 13.813423 1.4878961 19.129637 16.672968 -1.4829441 -11.738321 8.381163 -1.2539281 -3.5942671 -1.981724 -12.906475 1.6126016 20.067633 -0.6169858 1.0773563 -12.219493 13.53778 2.651586 20.625378 2.7381747 18.505838 -6.537274 8.713273 -17.146374 -0.027678654 10.069556 6.231969 9.0942135	(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA It is a polyunsaturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA.
6347578	1.636204 2.8609314 -1.0492487 -2.7759933 -2.6858869 -3.0361364 -0.3175544 0.4548651 -2.0667725 0.024940163 1.70905 -2.5599463 -0.27743828 -0.3777284 -1.427793 0.35309348 1.771066 0.43905848 -2.0895703 3.3474677 -4.2659116 -1.7035804 -2.0619206 -3.3305995 -3.0024061 0.7827064 1.6601405 3.0965102 -1.1932725 -1.3644922 1.3037049 0.09507192 1.2387323 4.409823 3.4217536 1.2497474 -0.23506448 0.33806008 0.30566388 2.7331219 -1.81621 1.0740491 0.5596645 0.03250148 -2.166026 -0.5806231 0.7037304 0.17279057 -1.0465993 2.4899757 2.4006064 0.4203096 -0.37049842 1.3123401 2.236899 1.5385867 1.6948472 2.1597543 -1.7110378 -0.40452257 0.5323874 -1.7840532 2.3624926 3.720278 -2.9500318 1.6608454 1.6472875 3.0052733 0.93372613 -0.93010867 -0.19080949 4.4863276 -3.5442202 -2.333796 -0.5383942 -2.5260468 -3.10927 2.051761 1.9426376 3.5021508 -3.8677173 -2.9757457 -1.2062751 4.320792 3.353448 -3.8751194 -0.329896 0.5603225 5.429894 -1.2141404 0.07439131 -0.29676825 -2.0983286 4.0688896 -1.7464225 3.0471427 -1.1418215 -0.96666324 -2.3457606 0.07923712 1.5535414 -2.8048844 -3.6324582 -1.9726983 2.2738044 -1.3354598 -3.8210125 -1.6353697 -2.4930975 3.7707586 -2.02535 -2.2266848 -0.9080262 1.4568703 1.9358611 -3.505176 0.83787954 2.4291272 1.8466886 3.1830542 -0.17107254 0.48818266 -2.9768937 -1.7793422 3.5507233 -4.1612444 7.0820217 3.4406047 -0.45050445 2.6133928 3.9698966 1.2090043 -6.193718 4.5483212 4.921066 0.18539315 1.3641773 0.33886397 5.5896683 1.9617566 -0.64730483 -1.9991311 1.1132381 4.1417527 2.9450262 -3.909182 -2.2279134 4.194239 -2.2015893 0.6157746 -1.1238582 0.35740936 -2.5639546 0.46922243 0.31122604 -1.8504107 3.8020484 0.8287176 2.9992723 -2.6870072 -4.7387786 -0.14706579 -4.042813 -2.4809635 -1.7677019 -4.144584 6.3748536 2.5327218 -2.02719 -1.1807699 -2.7028174 1.5915794 1.9036645 0.04112099 -0.43009713 -1.7407917 2.3500342 5.821686 -3.969876 -2.4786108 2.282451 -0.2467249 -3.0251746 2.4897275 3.452602 -0.26830667 -0.47426805 0.27935073 0.72839653 2.4276514 4.9650674 3.3390658 3.2115128 -3.2977524 -2.108595 0.20811632 2.265394 0.5084089 0.56735617 -0.13166443 -0.27305114 -1.2174195 1.8517162 3.7680404 -0.4103881 1.0847119 2.6620104 2.1573484 0.1290358 3.7067118 1.835253 -0.7187047 -0.09406664 -0.30733693 3.8004138 2.0308113 -2.2650292 -3.090932 0.23957093 1.2441081 2.3454468 -0.15459238 -2.7559257 -0.29229695 -2.6421907 -1.4305799 -1.5278566 0.7699845 -3.3441544 2.4825103 -1.4364171 -0.029293865 -2.1159847 -0.80595666 1.7497094 2.301506 1.2064818 1.3292242 -0.40560335 -0.3214408 0.8467779 -1.5393932 -2.1645339 0.5348779 -1.1642071 -2.1885684 0.7069212 0.8009939 -2.3748987 0.49426728 4.5817537 1.7447717 0.20936161 1.9620775 -1.824807 1.7753115 3.9759505 -3.3702095 1.3814836 -0.46736377 -2.465798 -1.1609554 -2.1855917 0.4778655 -2.6918013 -0.77346843 0.7521739 0.46317804 4.146265 -0.56810665 -1.1640718 0.047619097 0.4960346 2.5208545 3.5195208 -2.4198442 -1.5548018 -1.181452 -2.8249636 -1.8747866 -4.521303 -0.83244824 -0.6789271 1.2822306 2.1266162 -2.8246396 -1.3996437 -0.7245995 2.6725924 -0.5702554 3.9046562 -2.7910695 4.3060527 -1.7988544 -1.9303076 -4.478858 -0.11273366 -2.0419624 1.994045 1.9545988	Pro-Ala is a dipeptide formed from L-proline and L-alanine residues. It has a role as a metabolite. It is a tautomer of a Pro-Ala zwitterion.
5289353	-4.6286416 8.393772 3.5172482 -0.08356213 0.92301774 -27.506868 2.4726605 -0.93034035 15.336882 6.21555 1.100402 -6.8308964 -13.112386 10.000484 8.591254 -4.1861854 6.543647 -11.295403 -31.850924 15.508144 -9.628777 -19.917004 -13.403124 -6.515729 -11.133314 1.7196343 2.361978 8.8371315 -0.025977068 -6.919195 2.109263 -2.1525447 2.929471 12.739717 20.945446 1.2393732 -7.3301578 13.674245 1.6302798 -0.9261898 -13.357631 5.5584083 -1.1564367 2.4895766 -4.8461423 -1.0460258 0.2481728 7.192307 -1.807248 27.813591 8.916906 -2.6746037 14.746687 2.678096 18.353651 2.3558104 -7.291953 13.263423 -5.558458 -3.4455414 6.5838933 -9.232002 0.9404448 7.2470164 -9.864033 0.50885004 6.089456 5.754109 0.13216506 -8.912053 1.5690273 4.487614 -12.577942 5.2554393 -0.5071137 -9.824071 -23.069136 15.7244425 1.3167017 5.562036 -11.233054 -9.349116 -6.5876856 4.688364 6.6634526 -3.6635778 8.604596 3.421115 10.832094 -3.8838344 -1.845343 -0.43772507 -2.478404 5.257184 -2.2299123 -5.778652 12.976661 2.3189156 0.3581447 -3.900305 9.720567 -1.0760001 -18.06683 0.3370218 12.400056 5.1611996 -3.21494 0.0358669 2.3244214 6.139658 -13.099834 7.990907 5.4077687 -3.1154006 17.822908 -11.643814 -4.259221 7.8118534 11.781324 12.360939 12.500262 4.6982265 -14.62037 -7.244404 9.726619 -24.003454 22.145887 8.769198 -15.759038 10.526565 0.4446785 4.3211713 -15.313183 22.194214 25.580454 5.3772306 8.208146 -5.4767346 19.26826 17.617212 -11.668218 -0.7000508 4.0150447 4.426908 28.820604 -8.565247 -10.862079 20.665665 -15.631377 1.8506589 11.770247 3.314508 -9.558429 3.4598758 0.07134023 7.1310563 23.247349 11.114558 24.676813 -5.431585 -22.565248 1.9944502 -12.0920515 1.2290655 6.699483 -3.3824434 35.095303 9.204586 -15.643903 -1.1455121 12.423614 15.465786 10.583813 -1.9011126 -4.5426574 1.3676354 17.159498 17.709934 -3.9342995 -2.9718153 -13.776454 5.6183257 -12.888487 0.6542255 1.6124094 -3.4729998 3.261046 -8.996532 5.4158416 -0.77239704 9.138157 8.028919 4.9986954 9.492531 1.7142618 6.789496 4.3812623 1.3861494 2.1414516 2.388918 -0.024831891 -4.512655 9.064955 18.268997 7.098719 0.5623089 -2.934769 1.8720466 0.418229 11.580275 1.1330949 -3.6311386 -10.229802 -4.7978983 -5.7639747 10.575513 -2.0122561 -0.81452626 4.15404 -7.876059 -4.3514233 -1.3612778 -2.3149276 12.357005 -4.930268 -13.468762 -11.630029 5.943043 6.6556396 6.8225513 0.38505322 5.5736303 3.6723857 2.8381152 -3.353013 1.4326555 14.344519 -0.93873197 -19.354471 -8.269872 -4.093079 -1.7553638 -1.1825786 -2.3173883 9.432047 3.4552305 4.5314517 -9.921996 -4.1173596 -4.1064 4.0805387 5.24932 -7.6244287 7.715685 6.339096 9.970041 0.54747045 -18.599817 -7.3110404 5.424845 -8.831266 -7.7296944 3.6125596 -1.2455193 1.8378377 -6.479993 8.089738 7.7970843 12.0689945 -1.065271 1.5495515 -1.2019063 0.9657416 3.5383062 20.358473 16.088041 -2.0273287 -9.136304 10.369608 7.0304317 -1.7423618 -3.8432927 2.71799 3.11562 14.51099 -12.860214 -5.7086124 -5.4784584 17.184465 4.948791 8.168117 -9.514568 23.14406 -3.301616 4.319478 -19.123085 -3.8056765 -5.2954655 11.663763 4.9131913	Beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is an amino trisaccharide that consists of N-acetyl-beta-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4; beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the configuration at the anomeric centre of the reducing-end residue is beta. It has a role as an epitope.
70698038	-6.002913 5.5773435 0.020188868 -3.5538764 -1.3963886 -10.245235 -7.1445017 -0.6521158 -2.6729212 0.9398249 9.394413 -9.7413845 0.89072657 10.934998 5.813311 0.87792206 1.899939 0.19337827 -14.319473 8.913607 -4.592186 -4.4984884 1.6690369 -8.413846 -1.5249103 -0.2115667 -1.4596468 10.098977 -2.2642374 -4.0090723 3.0053883 -4.1576824 3.5363379 5.6792297 1.1380131 6.415577 -0.074428484 3.9004474 -0.32648674 -0.2977448 -3.0774744 4.3261538 -1.9645295 -6.8905687 1.5610943 -6.188758 7.149693 -3.9538033 0.3009638 7.2162027 8.07348 -0.9771962 3.1133065 3.2182484 0.440958 0.26616275 -3.0304904 -1.6727952 -4.215518 -2.457887 -3.7216141 -3.6450062 -1.505894 6.204356 -0.7572013 -2.3386252 3.0660195 -0.25731188 0.044028938 3.0393167 1.9298326 2.8374307 -1.1311976 2.2281532 -3.78791 -2.0577116 -8.290913 10.04376 7.011892 8.525027 -0.88577133 -5.866562 -0.10173386 -0.28088817 1.9824691 -3.8646483 -1.0119566 -1.6991857 12.841579 -1.2956586 -3.1283152 -7.241534 0.97436535 1.9301506 3.8632956 4.254091 2.554318 -0.04838188 -5.175502 -0.7124915 1.215534 -5.816223 -7.794782 -5.3528423 2.8683357 1.7917024 -1.5974224 -4.879392 1.9003673 2.174754 -3.3365514 -5.2438183 -6.0547557 -1.8689785 8.08697 -3.3014371 1.2407702 2.2753549 1.4426284 4.195487 3.9786198 0.29883635 -6.2906356 -1.563403 8.036644 -8.690708 7.4540286 8.362473 -5.13026 1.4016625 3.7651663 2.676945 -10.361335 2.4029377 9.134208 4.152111 -2.9570405 -3.5848248 6.7710996 5.243022 -5.7174625 -0.9336132 -1.6214039 3.2968488 12.781831 -11.019002 -1.8048193 2.0998662 -5.113899 3.9372735 7.420805 -3.0103557 -14.339661 3.7033706 -0.11564935 4.569846 8.0319805 1.5651486 4.0231504 -7.579944 -5.54924 -1.3432841 -2.7366831 -3.0796258 8.394761 -3.9625561 12.308581 5.554435 -4.159483 -2.063899 2.0383449 1.8298069 6.1013165 -2.3017504 2.1247551 -1.6256738 8.374184 5.1347327 -7.151362 -1.857662 4.5251064 -1.9437183 -8.094344 -1.1411787 5.475831 -0.99847054 -5.611116 3.1041589 1.8158104 2.646042 4.4644823 -0.77736664 1.7216537 -1.609302 -4.761061 0.3225305 4.6391764 -1.8282899 0.2993111 -1.9148691 1.5826077 -4.708322 4.106053 4.7678666 2.7429805 -0.014042415 -1.3167626 -1.7029054 5.274561 4.163511 -0.83352685 4.685678 -0.23459162 -0.22306705 4.0537825 1.8751711 -3.6880884 5.386718 3.2430525 -3.5955138 4.4234776 -6.5555143 -6.825308 1.3765585 -9.343163 -1.594442 5.4072022 0.7855328 -0.6655409 -1.6425848 3.826458 11.268808 -0.51228094 -4.105371 -0.6376003 -0.32941133 -2.042649 1.9095743 -3.0406404 -1.76665 0.2117254 -3.9541261 -1.499346 -1.0456647 3.1117313 -2.3436549 1.8435276 -1.1529776 -4.527779 3.0095756 1.6972526 6.7230024 5.2617397 0.7354275 -4.517456 -1.6372705 2.0938904 -5.971699 0.9515704 -3.2085533 -2.4918628 -5.679911 -3.3224823 3.7367246 -5.144834 -0.43201715 -1.1399664 1.4689057 1.7243023 1.9443351 2.9460533 -3.4343398 -0.9044841 7.356392 12.853571 -1.4300387 3.562576 3.5747404 2.9117815 0.09541294 -9.403311 -5.880154 -6.612918 7.667859 8.684872 -4.2163067 4.1100206 0.204432 6.432601 -0.9837424 3.0276694 0.3628354 9.991976 -6.200742 2.0163677 -6.487459 -1.4447236 -2.1863532 4.1331315 7.1737866	(+)-(7S,8S)-guaiacylglycerol-beta-vanillic acid ether is an aromatic ether in which the oxygen atom is connected to a guaiacylglyceryl and a vanillyl group. It has been isolated from the stems of Sinocalamus affinis. It is a triol, an aromatic ether, a member of benzoic acids and a member of guaiacols. It derives from a (+)-(7S,8S)-guaiacylglycerol and a vanillic acid.
440217	-0.7487504 2.9193587 2.2681112 -5.8776135 -1.6537224 -7.3888583 1.1724083 3.4782257 -2.7183096 3.9024506 5.0082417 -3.047213 1.4484288 -2.607311 -0.332137 -4.406236 3.0633976 -0.27903798 -9.089468 4.333527 -7.6899886 -6.890084 -3.5353765 -8.769647 -4.969417 2.8575304 6.530518 4.7550526 -4.1478214 -5.264073 -0.66230124 -2.7353606 1.3243581 9.1109085 3.3462253 6.078782 1.6900783 6.0937285 -1.0429742 8.667606 -3.633398 -1.5764705 -1.6955616 -1.815108 -7.1899195 0.79274493 1.6347108 2.3121414 -3.5218627 5.8395586 5.4548516 3.4618995 2.2478168 3.3291116 5.980979 2.2562027 3.8007634 2.991831 0.45465198 -3.6589973 2.4897265 -3.671571 6.5666523 5.114378 -3.0342512 0.35980693 4.7820783 1.1502312 1.1803837 1.0480781 0.37222844 6.0043135 -7.6424847 2.43088 -1.839403 -0.22321114 -4.6251984 -1.7660648 1.5035462 2.8124607 -5.5444145 -3.8873532 -2.1720912 4.63043 4.7790747 -3.5517204 1.1016631 5.076877 5.0958266 0.8511008 -1.0300214 0.1496748 0.10332399 5.8273926 -0.31499416 1.743041 2.909528 0.6316838 -1.1280103 2.969983 3.7871315 3.4940224 -1.7987355 -2.6911485 -1.0003572 -2.0924797 -4.067018 3.0030086 1.3001909 8.014703 -5.873841 -4.1401086 -6.052862 -0.9372362 0.416424 -1.721298 -0.14509447 2.781413 0.4583313 5.6613965 3.4153075 -0.9932279 -4.107652 -1.5723219 1.4678897 -6.7781386 7.687852 6.6961656 -0.6717851 6.7945595 6.8277173 -0.30168036 -6.392228 5.5446634 6.423131 -1.407321 -2.2927136 0.14459208 12.959646 1.5977905 -4.8953075 -2.7828016 4.3419056 6.841943 9.70012 -11.801609 -3.5084147 5.7873807 -7.0663304 1.8682553 1.7179449 -1.1503242 -5.2444773 4.54291 -1.7582914 0.60867137 6.677577 5.0727997 8.2749 -3.3013554 -6.3059607 0.120644175 -4.3916144 -5.3708906 2.0679755 -3.1216857 8.726363 4.2639327 -5.770027 -0.10747858 0.3546127 5.6318426 1.6137882 -0.4365229 -0.25745496 -2.9968035 12.768275 9.271113 -8.103229 -7.3580713 5.29565 -4.03678 -3.963899 4.909619 4.98343 1.6799607 -2.0032027 0.79217124 3.2198048 2.9580657 5.944891 5.8798857 1.7938498 -3.336742 -0.38814265 3.5678797 3.849502 1.5290282 1.8666259 -0.65165615 -4.036902 -2.408778 4.012752 5.4578066 -3.4330027 -2.1223798 2.5096548 2.0483446 3.5562708 3.7621295 3.2486095 1.864769 0.39094144 -0.93519944 3.9915605 3.93509 -7.41921 1.3374661 5.2115655 1.2458777 1.4904763 4.216116 -3.3936427 4.4061 -8.83452 -2.1273541 -3.1017954 5.83105 -2.7672763 2.7829647 -0.11092463 2.7693653 -6.955178 -2.9627478 2.2807808 1.4173064 4.1535544 -0.30147234 -1.5108776 -0.4083982 4.487214 2.749809 0.40529662 -2.5540407 3.4752758 -1.318475 -0.35012144 -2.143344 -4.4717364 3.2552295 8.017194 5.283233 0.97371805 3.7453685 -4.0034375 -0.49105492 5.4550047 -5.044635 1.7984399 0.6220597 -0.34075034 -5.2375317 -1.8170933 -2.3447833 1.4745106 -0.37504402 6.4332433 3.354852 7.643817 -5.513932 -0.7466379 1.0608815 3.873453 3.669071 6.528282 -0.034578525 -3.5512812 -0.4348662 -2.0107074 -0.49518445 -4.348709 1.2348247 -3.1844313 0.4809361 8.093655 -1.1734182 -1.2410982 0.9226945 5.5916533 0.07455678 10.4113655 -2.8855128 7.7932615 -2.2293997 -2.808976 -8.999529 0.21902739 3.34607 7.3380256 2.6492903	N-[(R)-pantothenoyl]-L-cysteine is a L-cysteine derivative. It has a role as a mouse metabolite. It is a conjugate acid of a N-[(R)-pantothenoyl]-L-cysteinate.
53239710	-0.13182437 13.446778 -2.6210759 -24.710924 -10.406498 -25.424038 -3.9610453 13.989376 0.6252547 25.064373 20.518892 -14.667586 8.879463 7.5313096 12.292816 -21.596523 14.327467 -5.786967 -46.78461 -5.4319816 -7.8858557 -30.528316 -22.20813 -28.085905 -17.498295 -0.41985124 11.612784 46.821373 -13.020714 -24.40605 -3.24818 -4.975891 8.018492 14.872768 37.967133 14.747663 -3.7511504 22.746395 3.0600195 3.2831688 5.075315 -2.3050299 -1.4154108 -20.187681 -25.49315 8.288406 0.84277016 9.092092 -6.5386667 26.548698 30.443441 -13.0538435 32.297703 26.38568 31.71717 -9.884338 -10.405158 1.4376324 -9.121504 -19.291105 19.842392 -21.313803 5.8874583 31.20477 -17.65209 13.560837 15.447671 -6.915293 24.026758 -6.4704456 14.335413 15.547056 -46.216633 7.9409924 -11.553011 -3.8942525 -37.53026 13.021263 12.824878 -8.044939 -29.830755 -9.070401 -14.43922 13.678195 11.02064 -5.0967426 11.122511 -0.96052694 25.81758 -7.1903563 -6.9534645 12.129064 23.540339 11.204189 -8.784545 -1.6471676 26.579756 0.04023242 12.649393 -7.442937 20.461273 -2.4240074 -30.760386 -12.649898 -8.517641 11.802952 -7.491481 -9.942465 16.15856 22.522675 -20.807207 9.243975 -29.4697 -2.8540013 6.885131 -15.916999 -12.949804 13.821516 24.032618 36.444954 32.202366 5.328331 11.254358 6.5005817 14.182073 -56.94964 42.38745 33.589424 -13.594781 32.563164 17.64887 -0.004090935 -40.011497 33.395863 40.84002 -3.2572665 2.9370263 5.241007 65.54587 35.408615 -21.024956 -3.0139759 -4.043393 24.862892 35.239796 -69.471825 -9.717762 28.009277 -46.232388 4.9097476 -8.676761 3.9325466 -48.522926 19.047369 13.133541 -3.2189555 31.820642 40.466366 58.566196 -20.796408 -55.3991 11.8842535 -18.708935 -24.514313 13.8939905 -8.785782 26.254961 35.43147 -35.359436 7.4609613 19.944693 38.208023 4.0963745 10.199193 -18.57958 -12.529245 46.51676 37.60857 -14.9261675 -20.664644 -6.4255133 3.788294 -28.75529 -1.416167 21.132385 5.1488633 -13.42431 -2.2004335 5.138354 7.1333528 9.576709 40.181816 15.893004 -5.240577 1.2864392 7.0929923 22.369219 2.6972413 5.6455646 13.639353 -9.453227 -2.8662207 18.177605 29.616682 0.68708366 -4.8497076 8.82188 -7.207875 9.747481 10.228049 -16.271082 4.822011 -3.7344918 -24.963459 7.159321 0.9452002 3.8985085 -4.3789015 27.631262 -5.2186646 -2.2610693 26.446682 -23.45694 19.508762 -37.547264 7.507622 -16.82589 11.114304 -1.5099312 13.917006 0.42919147 10.960779 -12.83206 -18.092129 9.9822445 6.3091197 18.753132 -17.90979 -23.027102 -26.074144 -2.0447521 12.407865 0.26452836 -17.070518 2.6996198 9.294469 3.171924 -4.093412 -11.844224 18.952682 13.536456 0.9986444 -1.3066771 9.14563 6.874923 0.28027883 16.062706 -28.410656 -10.442988 -4.4611325 -6.9667315 -31.681095 -9.764649 -3.9083388 5.4570413 15.181843 13.724259 16.004723 24.369034 -12.074307 -12.249837 -5.7179246 18.887709 10.02446 14.255346 28.715378 -4.346439 -6.2358456 17.231922 7.8375993 -27.438208 22.504671 -14.592692 -4.086904 25.469566 -12.358141 -6.552918 -8.496993 35.694523 20.211071 33.316673 2.259649 28.00977 1.2700491 2.192536 -31.977045 -1.2113497 10.207341 16.184204 10.664737	2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate(3-) is a triply-charged organophosphate oxoanion resulting from deprotonation of the diphosphate and carboxy groups of 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate.
16069997	3.9595828 6.0211434 0.9791674 -4.2547917 -1.6732633 -4.4962363 -4.1846843 3.2775455 -6.454612 6.5144796 8.105206 -5.8726077 2.7813942 2.0220807 0.46446735 -5.5265656 2.9249382 4.6559224 -8.500152 1.6347002 -3.322652 -3.1345131 -2.010745 -7.7928395 -4.1047544 5.613431 2.8244865 9.086368 -3.120556 -5.7573957 -0.2855234 -5.5023103 -1.6298009 4.8113804 10.198091 4.1310525 -0.80118775 7.4992533 -0.88599455 4.6561747 -0.21035735 -5.9333725 0.4503505 -1.2073145 -6.709324 1.086569 -0.9391556 0.9553355 -1.7383153 2.6867945 7.178423 3.0490108 5.9138384 5.2462406 2.259049 -3.9334552 -1.2845912 -1.2194352 0.74288195 -2.3901892 0.89852864 -6.3731294 -2.1919966 8.382671 3.0410273 0.43545887 2.1328263 0.28090674 4.174801 -6.529961 3.1620183 -2.1146638 -4.134299 0.93103683 -0.70615065 0.23777612 -3.0194702 7.098001 2.2903295 1.8369337 -2.7455652 -0.9919188 1.5740907 6.8128138 1.9507216 -0.07034222 -0.9957627 0.27781948 7.6956763 -6.266799 2.5679493 4.9500675 5.4242024 -1.6838708 -2.8228235 -0.3071718 0.39145488 0.69543093 2.05639 2.910311 3.358527 0.12580876 -5.224438 0.2642588 -5.665522 5.501711 0.661126 -0.20625587 3.3702676 5.3341866 -4.127964 2.7883275 -8.660295 -4.145767 0.3474305 0.79954165 -3.8828726 2.9694777 5.6633873 8.03911 10.6658 -0.008382805 -0.26242304 -0.31035694 5.8398767 -14.493903 8.06344 8.818581 -1.99521 7.931205 8.537991 -6.192584 -4.144058 2.4247363 7.490137 -2.4550977 4.6043596 1.3718747 10.092446 3.483599 -2.867514 0.4400207 2.710003 5.322968 8.372455 -10.668863 -3.3371234 8.114421 -6.098504 -1.4179422 0.2443127 -1.9266635 -9.425404 1.8276752 -1.7482728 -0.42330155 2.6788335 6.746902 11.053569 -2.6978824 -9.518191 4.8090024 -2.4801087 -5.1672606 7.187205 0.05138141 4.1345477 8.7734165 -3.9947164 4.039033 1.232441 6.81126 -0.008123557 2.6502855 -1.389458 0.94611114 8.61153 3.2610054 -4.2790084 -3.6016839 1.5530665 2.5472085 -5.144378 -1.000474 4.842436 1.2754776 -3.4481308 -0.11157442 3.420713 5.3266172 2.0718718 9.7201 0.009364247 -0.04178627 0.21478692 4.155785 4.46757 3.263859 4.738549 2.6875782 -1.9426907 -0.48784405 2.202975 3.4500146 1.8755561 -4.688471 1.1281774 -4.6871395 2.0529404 -1.5474296 -2.5692842 1.2877188 5.6590104 -7.9709473 3.0205166 -2.622421 -1.0634263 -5.5387297 4.4147167 -2.7383704 -1.8138093 4.507673 -5.2994437 3.9079204 -12.898349 1.2436821 -5.1993995 -1.5244865 -4.2426176 3.995515 3.1082864 1.2725929 -0.29676375 -3.6754405 2.1129906 -0.8306163 8.333306 -2.8028636 -4.54461 -4.639564 -2.260552 -4.1123996 -0.6936522 -2.7688937 1.1598645 3.414035 0.24426275 0.06077139 -3.9271717 6.0596533 7.924989 2.344609 -1.64758 2.7279782 3.1580532 -2.4692173 8.001083 -3.9681978 -7.836473 -5.454743 2.713497 -5.202673 -2.8243804 -3.1495147 0.6267458 1.8989512 4.2753696 -3.5414608 7.0248895 -1.1216238 -4.9689345 -2.4227974 2.514253 2.81881 -1.0174358 9.210877 0.11173184 0.927276 4.6974573 -4.219924 -7.258038 3.74815 -2.986446 0.30739084 6.7568607 3.9655519 -0.62271196 -2.404727 7.0031343 5.9608 5.1490602 1.805507 4.942644 -0.2520962 2.9812746 -3.6423998 3.227149 0.2290632 2.4623213 3.4580853	(9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate is an unsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It derives from a 9,11,15-octadecatrienoate. It is a conjugate base of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid.
24779116	7.601511 11.417919 5.327892 -15.327581 7.9593916 -12.1445675 -6.1794767 13.412732 -11.146238 8.684409 16.37735 -17.781746 4.5249715 -3.0056078 -2.7830222 -11.063033 -3.3349977 13.967178 -24.69177 -0.6096511 -11.469236 -9.626036 -0.14405355 -27.11071 -9.500982 17.805737 -0.6503312 22.499111 -14.274818 -14.879732 1.3371131 -12.2638855 -3.9295776 12.387949 18.375793 14.347705 -10.703553 34.868893 -4.222691 15.363007 -6.7392745 -19.439976 -4.149134 -7.968425 -25.16631 1.3371111 -2.1874168 5.661748 -1.7648802 11.022679 19.557852 6.4184275 15.692549 10.304121 14.034067 -18.861526 2.7407417 -3.9029756 -1.6134715 -9.291274 -3.1444035 -25.015934 3.493131 28.66367 13.0004015 3.2210383 -0.22759208 -4.7428207 11.582323 -7.0391426 -0.826033 -2.2616189 -12.501843 15.086416 -3.6455169 3.569293 -7.7757936 14.232697 4.3004003 6.3252454 -14.76277 -3.3052711 0.25513572 15.044286 3.6071348 -0.3811022 10.688804 9.126647 29.244583 -13.843369 3.5558248 14.3036995 16.112255 -4.372473 -2.1469216 -1.2392615 8.596502 -1.3520628 14.834013 17.418297 13.727696 11.451835 -10.16939 -1.242779 -24.643797 10.705643 4.8642354 -2.2035534 10.720741 24.58177 -13.101882 10.739743 -22.041285 -3.7350774 6.417802 4.9354486 -5.4081106 8.2108 14.282969 20.34364 29.600557 6.406732 -16.703661 -0.4770603 10.412963 -41.99705 21.319506 28.974289 3.5526547 19.135355 26.479141 -17.660177 -10.542856 10.667379 17.54468 -3.3827424 12.308695 7.152583 32.451187 1.5182402 -15.893152 3.5477948 0.4447122 10.440907 28.352608 -35.680336 -8.731073 28.361221 -21.129238 2.7260885 9.133391 0.5970842 -20.220797 5.306071 -13.006357 11.117495 12.515364 26.61735 37.040035 -2.8722231 -23.441376 8.716178 -15.648369 -17.79636 20.185328 0.55227643 13.282831 24.262959 -12.4781065 18.516157 14.476261 23.477942 -2.5070846 3.848731 -5.5934916 -2.258613 36.423126 11.12132 -26.260075 -29.241335 3.1926377 4.951522 -11.874425 -1.9461899 16.947607 10.696344 -7.366121 3.2779336 10.895501 19.502995 8.235773 33.087772 -5.3556666 -2.9541464 -1.2145156 2.0649493 3.1363833 16.392971 10.277174 4.769796 -18.41307 -3.0572577 8.275373 7.749347 7.5163784 -14.58044 2.1388595 -0.21582618 2.5132647 4.065818 -12.059481 -2.8643136 10.597373 -21.029554 -2.0402257 -1.1622975 -13.800829 -1.4844325 24.538977 -7.5363526 -8.519116 14.776134 -13.690239 9.72873 -41.762123 2.4856837 -13.266578 -0.19355059 -12.3972845 15.672744 4.495854 7.8352146 -12.628538 -13.609345 4.4356365 2.0291157 28.752403 -1.1269182 -12.480016 0.8581815 -2.1554503 -5.2332773 8.710741 -8.288584 8.500895 7.619028 4.799743 -4.246179 -7.2010164 18.289108 12.061044 0.37462544 -0.7323899 2.7028139 3.847053 -5.5812564 13.617713 -18.32268 -15.662263 -11.203227 6.4922075 -13.546396 -1.2198223 -12.542456 18.131332 -0.8921249 1.5672114 -15.229539 17.504461 -8.241774 -13.395476 -7.118338 7.0754986 4.938575 4.9519644 28.283415 -8.963447 -13.164925 16.981556 -10.429164 -9.06471 -4.0764165 -10.495161 -4.9718246 19.806145 9.759558 6.697463 -5.642597 13.568985 11.298741 20.970255 7.704801 14.306255 -2.828595 12.522574 -16.764097 8.057758 3.2628832 9.936916 13.5075	1-docosanoyl-2-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are docosanoyl and (11Z)-eicosenoyl respectively. It derives from a docosanoic acid and an (11Z)-icos-11-enoic acid.
11988287	0.38335928 5.6779575 1.9482685 -3.5969305 -4.93871 -8.9872265 -2.76082 1.6028699 -1.3681804 0.951198 5.0102544 -5.3555827 -1.2294312 0.76609397 -1.7045517 -0.7856525 -2.8855739 -0.9806974 -7.547921 2.9601836 -7.2130013 -6.695631 -2.5674016 -4.9136515 -3.1866336 3.0876584 2.6185625 2.8338287 -1.5527517 -5.8748956 -0.8102693 -5.583523 -0.9560977 3.080375 3.8393073 3.313676 -1.1779257 3.0066116 -2.399498 6.7883177 -4.3812943 -1.1755385 -0.96292543 -0.70468265 -2.2083194 2.3333364 0.14167926 1.746578 -3.6034799 3.1888738 6.2797503 1.4468468 1.2561561 2.4562926 4.221579 0.92248386 2.651685 2.035449 -1.721349 -0.28065354 0.0020338148 -3.5901155 2.603178 2.7541006 -1.4553169 0.992223 3.9675527 0.28586823 -1.179323 -0.10011229 2.738778 5.111903 -3.9784856 -0.8886076 -4.6682405 -1.1727335 -3.748967 -1.0156852 -0.13293308 3.6867423 -3.385825 -5.0703344 -0.67216104 0.8457496 1.733535 -4.8506618 1.210375 4.992235 2.6878874 1.9743876 -1.0312896 -2.668794 -1.4970176 1.927842 -0.43239963 4.2617574 1.0811299 0.026451722 -3.8624063 0.44444573 4.008103 -0.69399565 -3.836903 -4.5866446 -0.2574603 -3.7913308 -3.5629163 2.6926842 -0.6348083 0.3878916 -1.1540455 -4.511935 -2.4556017 0.44637847 3.6969748 -0.9873425 -0.5659128 1.2690879 3.29533 2.180629 2.8904767 0.10263724 -4.8881755 -1.3288345 0.8065398 -2.249561 4.3660336 7.585135 -1.6956882 -0.17448322 3.6509476 2.136073 -4.722082 1.8350319 4.9499793 -0.62632525 -0.5137592 -1.934864 7.4123893 -1.1499368 -1.6137935 -0.9112465 -0.25352257 4.7526836 6.3482237 -5.955777 0.40058124 1.6711009 1.2641306 0.22112158 0.028119504 0.7829217 -6.331689 -0.4496979 2.8986518 1.4279897 4.977081 2.0540247 2.699615 -0.61039215 -4.528821 1.586622 -0.19364989 -4.161259 1.3867846 -2.8062272 6.262369 -0.2772518 -2.0171535 2.2151408 -0.99560463 4.603898 1.4357078 -1.280987 -1.7123932 0.28144544 6.568112 5.9695535 -1.5423542 -7.3167567 1.1656635 -0.6618465 -5.8176875 2.0902023 0.66279215 -1.2677066 -1.9956462 0.41715235 3.3947814 3.062999 3.7064674 5.6577864 1.9525551 -1.2570107 -1.1904904 2.0525458 2.5083146 1.5842975 -1.082483 -2.7983394 -2.455358 2.021778 2.5463784 2.4033039 2.4937935 -0.70186657 0.8401933 1.023206 3.8015506 1.377991 3.36586 -2.0448883 -0.91364074 2.5037825 1.0881946 2.0893729 -4.1252875 -0.75731903 2.6788118 -0.583726 -0.6411779 0.92032236 -0.8366271 2.3904452 -5.9451284 -1.2057321 -0.9795972 1.7539103 -4.2776866 3.420711 0.31650105 3.807204 -2.108622 0.080728576 3.699604 -4.1311755 1.8462327 -1.4925036 -1.9177222 -1.6629583 1.3024042 0.028592579 0.2978583 -1.2769756 5.6395965 -0.68803686 -1.985045 1.0044345 -1.8478457 1.6089656 4.5327277 2.8744152 -1.1411678 5.0503893 -1.3563932 -0.28621626 2.7355797 -2.3812127 0.82840097 2.116704 2.9331915 -2.9756005 0.17108476 -1.1068579 -0.84850407 2.3042269 2.1680076 0.51860577 5.1050534 -4.0957217 1.7650993 -0.40000975 -0.8939558 3.1441047 6.628722 3.7353306 1.4316354 -2.9157822 -1.8069333 -0.39749902 -0.9830011 -0.33597404 -1.2472262 1.147737 6.8655996 -0.74724364 -1.5394707 0.76352024 3.4017715 1.7233095 6.0837083 0.19197814 5.4346952 -6.9297495 -2.149491 -5.2440677 -3.6164284 0.84259194 5.4298983 1.5597053	L-altrarate(2-) is the L-enantiomer of altrarate(2-). It is a conjugate base of a L-altrarate(1-). It is an enantiomer of a D-altrarate(2-).
441203	0.06089425 1.1915414 -1.6355364 1.0986329 -1.6448438 1.3467329 0.18627305 -0.7281553 -0.775881 -0.80865777 1.6931252 -0.7473923 0.77846074 -0.5285702 0.54429084 0.011663005 -0.2183044 -0.5702367 -2.2275567 1.879008 -1.5649353 -0.10901082 -0.60945624 -0.047517568 -1.7656028 0.7996019 -1.7568905 0.6469625 1.4299762 -1.825563 -1.235001 -0.45633006 1.9514581 2.3199165 1.6584084 -0.38200098 0.33437636 -0.4562835 2.4190447 -0.6965352 -1.2619541 -1.2656808 0.4506067 -0.8628026 -1.1651235 0.002451852 1.083068 -1.638981 -1.733278 -0.42100835 0.69468004 -0.2993511 0.3848008 0.6111796 1.4816039 2.0456595 -1.0072955 -0.6389971 -0.7697586 -0.036446184 0.18473072 0.52738917 0.7723732 2.0782323 -1.3698008 1.3893226 0.5980077 0.87974524 -0.38213918 -0.03857364 -0.20295694 1.9462407 -0.82849884 -0.84746224 -0.27404094 0.6743496 0.41836303 1.0950764 0.62932837 1.3019598 -0.50806224 -0.37114033 0.21594952 1.7157888 -0.094053775 -1.2848439 0.20031632 -0.6886661 2.0175471 -0.341798 0.4016804 -1.5834043 0.050672114 0.06272128 -0.865043 1.1817634 0.75649476 -1.2454343 -0.8410659 0.30921048 2.1606972 -0.03584849 -0.918779 -0.44151184 0.7147521 -0.16538793 1.1959971 0.7526783 -0.8888136 1.6328292 -0.058707878 0.43412107 -0.01656894 -0.5744984 -0.8552437 0.7063571 -0.09405134 -0.1354899 0.35458067 0.39796954 -1.1187466 -1.1753964 -1.1005363 0.46133995 -0.85644984 -0.25592035 0.5299855 0.6805418 0.19502193 0.41505647 0.872254 -2.003684 -1.8438498 1.315903 1.4489201 -0.3970417 1.1388414 -0.588321 1.1360402 -0.52433896 1.1490365 1.564837 0.6951853 0.16778594 0.63310206 -0.85475636 -2.2261183 2.0385501 0.05157146 -0.39253977 -0.023248017 -0.13085777 0.2139818 0.1738126 -0.27658886 0.9238832 1.8688276 0.30089495 -1.8559346 -0.63874024 0.67642945 -0.42339996 -1.254849 1.4381417 -0.14926118 -2.3445163 2.9025006 1.1565688 -0.6111254 0.57500064 -1.2178861 -0.7365605 0.21169184 -0.18120903 1.2056997 -0.76274407 0.34029534 -1.5539604 -0.31559026 -0.38620263 -0.1772303 0.38684797 -0.32832107 -0.91200304 0.42122823 1.6023047 -1.6809256 0.9662814 0.31320047 -0.2958708 1.9919124 1.8002317 0.365683 -0.63612014 0.4192624 0.25570765 1.4272065 -0.97222984 0.7528218 -0.32399362 1.0280048 -0.6872937 1.843061 0.47423565 0.73211205 -0.50448 -0.63866484 -0.8656986 -0.58884877 0.27235997 -1.041699 1.7305524 1.8739914 -0.17566018 2.8008647 0.24552396 -1.1695919 1.0409682 0.023877306 2.6504152 2.4243467 -2.6013718 0.4220894 -0.34682846 -1.2047534 -0.09797621 -0.58773357 -3.1427236 1.0982082 0.58869934 1.2253108 1.5474116 0.7479397 0.53836864 1.0600226 0.8097464 0.0021490902 1.2469212 -0.043587953 1.116931 -0.060998954 -2.69258 -0.68823916 1.7387283 -2.5563977 -1.0290042 1.7619619 -0.32335746 -2.3790588 -1.3041583 -0.011260971 -0.24573898 2.2687862 1.2181436 0.16355464 0.72947013 0.3099014 -0.16232648 0.18201518 -1.0756713 -0.6462667 1.0341856 -0.7965199 0.7238356 0.021623462 -1.4531054 0.6107597 -0.7050477 1.5563554 0.06112831 -1.1799124 0.11840567 0.44480425 0.8038019 1.527957 -2.0862164 0.50467324 1.3927662 -0.32123756 -1.1313473 0.021612048 -1.5383749 -0.8879229 0.7412884 1.0292072 -0.14442891 -1.1756544 0.7482118 -1.0456107 -0.26226267 0.68097514 -0.17758763 -0.4370604 -1.3171049 2.0662887 1.0178262 0.5128443 1.2208898 -0.18935427 -0.97711647	Cisplatin is a diamminedichloroplatinum compound in which the two ammine ligands and two chloro ligands are oriented in a cis planar configuration around the central platinum ion. An anticancer drug that interacts with, and forms cross-links between, DNA and proteins, it is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary. Commonly but incorrectly described as an alkylating agent due to its mechanism of action (but it lacks alkyl groups). It has a role as an antineoplastic agent, a photosensitizing agent, a cross-linking reagent, a genotoxin, a nephrotoxin and a mutagen.
11313622	-1.7626591 7.6728587 -4.3726583 -2.5866218 -0.024399012 -5.8536625 -8.895345 4.6347647 -6.113421 3.0729387 6.063062 -6.3815165 0.9160535 9.421226 3.3890367 -3.8083906 3.8712747 2.6022968 -8.813412 4.376133 -5.4050045 0.9465379 -1.1778831 -6.02936 0.44960263 -2.1970932 -2.1931634 6.7314115 -2.8432715 -6.532117 -3.484516 -1.8381071 3.3304162 2.684498 -1.0572842 4.422507 4.2398686 0.49863237 -0.6975012 0.42776182 -2.7816436 2.827049 5.0957646 -3.1779697 -4.7790465 -1.4175489 9.999039 -4.740639 -1.5076028 -1.285415 7.642056 1.1781864 2.813447 3.0068307 -5.9316587 -1.8816905 -3.7883623 -8.44528 -6.4820213 -0.74868083 -0.6917034 1.4045233 -1.046056 2.2458174 -2.467715 3.8162606 -2.607016 0.4489827 -2.4312165 3.5225403 -0.5547334 3.4843376 -0.7854967 0.90929246 -2.0489247 -2.2599604 -2.72278 6.882198 6.3293085 8.406714 2.8632433 -4.812015 3.2087538 1.8845088 -4.242762 -0.8822607 3.9841743 -2.686326 9.270649 -3.9431205 -1.6534313 -8.474364 0.1188374 0.8367874 -0.7051663 3.0173573 -1.2230555 -1.033025 -8.280187 1.3794545 -4.8709154 -3.5772152 -5.585703 -2.036385 4.320518 0.69582474 2.704849 -5.0612874 0.57293206 2.663829 -1.7535368 -5.717435 -6.0225506 -3.6768255 7.2621627 -3.8411546 4.48441 1.3481743 1.23052 6.443806 -0.07612073 -2.5967834 -7.4935665 -0.027716875 8.935902 -7.1617393 4.1470237 7.46275 3.0826683 1.4077983 7.317463 -0.22301161 -8.786107 1.8623399 7.81813 2.9195926 -1.519133 -6.0790935 -1.3830205 5.3879175 -1.9499841 1.2088403 1.2686113 5.137942 12.878075 -4.25921 -2.6407325 3.7821386 -6.09996 1.3361682 13.211661 -7.426259 -12.706857 1.586565 -3.4718997 -0.6264711 2.774273 -0.12406677 0.32573843 -9.1742325 0.053555347 -1.1384757 -8.632567 -2.881073 5.0251665 -5.4485044 13.206697 3.7891784 -3.5572195 -4.6202326 -1.4875772 -3.5335984 8.947128 -0.8758441 5.513022 -5.378005 4.707823 -1.2080672 -8.040775 0.45923397 10.304697 -0.3321815 -5.3355503 -1.6988058 4.204784 0.85630536 -7.4459405 5.1973085 -3.8768582 -0.49501032 10.533655 -3.5992115 0.10039392 -3.9681318 -5.8063407 -1.8279977 3.1300497 -0.1529395 -1.8331263 -0.5871515 2.647602 -12.381554 0.85559845 2.0923116 1.735648 2.6687825 2.2721965 -4.7587485 7.803176 3.4224582 0.62511003 9.005867 3.4094317 4.773448 6.3375053 1.7640462 -3.7429926 4.3142962 -2.6731 -3.1360397 4.2476892 -12.852262 -6.5119452 -6.2503915 -9.4386015 0.56303394 7.833597 -5.0101223 -0.046847552 -4.48931 2.3844876 10.022278 3.7010486 -0.7838157 -3.7745657 -1.0730457 -3.9996057 1.3385972 2.9918625 -0.84955955 0.13775218 -9.674228 -6.1918855 0.29433158 -2.0942247 -2.9525115 5.4565063 0.9413022 -7.260139 3.4407043 4.5002093 8.075805 6.718518 -2.0242321 -6.01328 0.41591436 4.6504927 -4.3493423 -0.17782676 -9.148706 -0.9419614 -2.6592097 -8.8737135 4.9538016 -6.95251 -2.5822904 -3.7576525 1.049031 0.9572128 5.9350805 3.0859978 -2.2745585 1.2676178 9.492741 12.793029 -4.88999 3.7383013 6.259216 -1.6168272 -2.2470565 -7.860558 -9.395281 -7.0712094 7.936599 4.2918715 -2.2735708 5.180393 -0.4394283 4.1429367 0.20712292 1.7856289 1.9861398 8.555179 -3.9852357 4.1398344 -3.6548944 1.813116 1.5897969 0.29611856 3.6463308	Tideglusib is a member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a naphthalen-1-yl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta) and has neuroprotective effects. Currently under clinical investigation for the treatment of Alzheimer's disease and progressive supranuclear palsy. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, a neuroprotective agent, an anti-inflammatory agent and an apoptosis inducer. It is a member of naphthalenes, a member of benzenes and a thiadiazolidine.
25201398	-1.0287994 0.6366059 -0.9147602 -0.4749217 1.2685769 -2.608112 -0.16856481 1.8754001 -2.8066669 3.311662 0.63335824 -1.9472938 0.13968739 -1.844068 -0.32765236 -0.9584526 0.477409 -0.58877003 -4.0624 0.62961555 -1.9448864 -2.5871568 -2.002634 -3.9035027 -0.13284028 2.8689952 0.110002935 2.5751817 -0.026884072 -3.1385636 -0.20183937 -0.431281 -0.81104386 2.9615107 1.7440932 0.95611995 -2.6269395 4.1594367 0.8570876 2.067699 -0.3299514 -1.803159 -1.3918519 -0.81994456 -2.554902 1.4707634 -0.86545575 0.8577437 -0.67793185 2.5871577 0.50828344 -0.43220758 1.497148 2.2890213 1.6971308 -0.5712329 1.8028543 -0.5737989 -0.5267679 -2.7152617 -1.7707112 -0.26188865 3.4538198 2.8331323 -1.4060035 1.0791644 1.1536701 -0.24068506 -0.095874324 0.36950815 1.0032147 1.690027 -4.257733 0.9018996 -1.6650543 -1.1218066 -0.82137215 0.3669122 2.7936015 0.84923047 -2.495588 -0.3853583 -1.5499558 2.3547122 1.9896095 -0.39467 1.7546962 2.1254282 3.0497885 0.30971473 0.040692538 2.4520125 -0.982031 1.2248807 -2.2696958 0.18368794 0.3030377 -1.050515 2.4106922 1.3596408 1.5854361 0.13603562 -1.4257809 -0.5452995 -0.45282206 -0.031539634 0.24946652 0.5028189 0.40105224 3.3839858 -2.6527708 -0.10721641 -4.0831566 -1.0862107 0.20152046 -1.203146 0.61981976 2.2246222 -0.4004576 3.3565364 2.0139565 0.9345337 -1.7497168 -0.28606933 0.44220984 -4.2961993 3.7492652 2.5146365 0.5234117 3.318268 5.068848 -1.6743417 -3.2549725 3.9974189 2.957542 -0.12384344 0.04910293 0.27785882 5.9680705 0.9002855 -3.2684672 -0.20634294 0.24123225 1.8752096 2.4078798 -4.397872 -1.2917069 3.3053179 -3.8851616 0.80790687 0.6929057 -0.385696 -2.116912 1.6499085 -1.13085 -0.82889533 4.340469 1.6156994 4.064802 -1.2588725 -3.356797 0.19702084 -3.1833816 -2.2245643 1.3275694 -0.7223583 3.4033191 3.746353 -1.9368615 1.532887 1.1871524 1.8587157 0.6761649 1.3082103 0.0010893345 -2.598946 4.901929 3.3983197 -5.2641697 -3.5086253 1.5707276 -0.37873062 -2.7547083 0.3070342 2.5927777 0.7970483 -1.6685565 1.7972248 0.7038661 0.88891506 3.3289375 3.3517766 0.3060433 -0.03505726 -0.47534174 0.69702226 1.6579238 2.2434738 0.82856923 0.3646461 -1.6615107 -2.3920736 1.3994099 1.6854388 -0.005646888 -2.0691063 1.0960554 1.6936076 -1.0339292 1.000994 -0.4145866 2.176303 2.4118013 -1.8850958 2.5105987 0.6149161 -2.8909433 -0.15969521 1.5298818 -0.0010386109 -0.6015281 1.158908 -1.3201382 2.8705964 -4.6863413 -0.9074113 -0.93756115 1.3887851 -1.0691597 0.6811749 0.2983421 1.146026 -3.3702304 -0.86877227 1.0329934 3.0328739 1.4948283 -1.0123569 -0.53858024 0.048179626 -0.06706647 2.3438897 0.60034275 -0.18591376 0.17252344 -1.2379225 1.2683495 -0.22649854 -1.5805883 1.3666955 2.732578 -0.65503144 -0.39080608 2.744824 -0.47353095 -1.3316396 1.4152355 -3.1452324 -0.055976856 -0.23868565 1.6013386 -2.2017303 0.4050191 -1.2059262 2.0960166 1.2585281 2.9459243 0.018270552 2.9804227 -0.3328917 -2.2413363 0.7130567 2.1842399 0.4032299 2.2521877 1.1556247 -2.2862513 -1.5445957 0.79929173 -0.7919446 -2.599084 -1.5614924 -0.6702375 -1.7600311 2.7958074 -0.9885932 1.9142991 0.39336574 1.4565812 0.8538778 3.2255254 -1.021179 1.9260663 -0.8136145 -0.081802174 -4.0469065 1.6737038 1.7784926 3.2482424 1.2358698	N-(3-aminopropyl)-N-hydroxyacetamide is a member of the class of acetohydroxamic acids that is trimethylenediamine bearing N-hydroxy and N-acetyl substituents. It has a role as a metabolite. It derives from a trimethylenediamine.
23724670	-0.7271969 4.5619383 -2.8725467 -2.1427267 0.9778794 -8.042935 -4.3277965 2.0939908 -1.7276306 1.8473879 5.7017684 -5.8957214 1.5698417 9.067968 5.131834 0.16454993 4.7725964 1.6501198 -9.033265 4.3222117 -3.1561599 -5.6331844 -0.6541006 -5.3552446 1.4000592 0.42402354 0.1939125 7.9974556 -2.1625712 -1.6014977 -0.1558739 -1.3714443 4.279027 4.0863776 0.81156236 2.5304127 1.4048544 1.1680918 -1.2160243 -2.796717 -2.191827 2.5538778 2.18588 -5.1793036 1.137412 -4.1653705 7.5079484 -3.965473 0.8999879 5.60706 5.4696045 -0.026264936 3.2173858 2.9923391 -2.2746596 2.6316996 -6.716385 -3.4513175 -2.7115724 -0.4880671 -2.0494542 -1.0978538 -3.1805851 1.5725609 -0.9662177 -1.7401605 1.3170931 2.7483263 -1.9337233 3.6562605 2.8187313 0.656829 0.7685634 0.7455281 -0.27360085 -4.5502887 -6.6952343 8.833437 7.6401157 5.593802 2.1214736 -4.057486 0.5030915 -0.56284666 0.18645334 -2.0957608 -0.42584303 -4.4148655 8.816497 -4.0269656 -0.4789042 -6.241026 -1.6371534 0.65018076 0.56500053 1.786871 1.1518537 0.593436 -5.32527 -0.31565034 -0.28702903 -7.700356 -7.6142025 -2.0191271 6.6215105 2.3893015 -1.951314 -4.227135 1.911819 -0.8992709 -4.108518 -2.7351024 -1.8541505 -1.2749289 7.862294 -4.875021 1.9159241 -2.2674332 2.226105 6.573842 3.1248353 0.1597692 -5.1828103 -2.1015182 8.818017 -6.7952366 4.9521832 5.202264 -3.1943424 2.685295 2.2739656 1.116261 -7.4678397 -0.5572344 9.983436 5.5268297 -1.1480567 -3.0456676 2.275056 7.337926 -2.341956 -1.1835057 -0.51273906 5.145176 8.253296 -5.765335 -2.2264066 0.55211395 -6.6306934 1.457997 8.019946 -3.507421 -12.578865 2.6590798 -2.6407278 0.7076179 5.6742544 0.29846534 -1.860063 -8.018649 -2.1379364 0.63520855 -1.8098638 -3.1537337 5.539396 -2.0312207 10.472417 3.7403126 -3.0011864 -6.34408 -1.831496 1.5627438 6.1753426 -2.0482852 1.1175232 -2.0754788 2.8932161 0.94737655 -3.2825272 5.1204576 4.1986384 -1.8310308 -9.588037 -3.342142 3.3137372 -1.5460168 -4.617086 1.4086497 -0.7016855 1.2670016 4.0662093 -1.3446728 1.2690933 0.34324804 -7.035675 -0.81612027 5.4206448 -2.2781603 -1.4442708 -0.6350763 2.5091271 -9.468255 2.665684 3.848254 0.96570134 0.44598502 -1.5008569 -2.7817185 5.189929 1.5031006 -0.5161606 5.58382 0.7427236 -2.1168175 3.6195452 1.4322531 -0.49980974 2.3327956 -1.2088022 -3.6690435 3.2837052 -8.565188 -5.062409 -1.4138364 -5.3785334 -2.0035405 5.0295763 -2.2141159 0.94309473 -3.6113403 4.336666 7.092784 4.239514 -1.4329991 -3.7905462 -0.5095954 -2.9104962 1.3413666 0.29961786 -4.1954293 -0.18885794 -6.7795763 -6.2708774 0.35593307 1.3741627 -2.566245 2.2655013 -0.2532364 -2.0881925 0.59385455 2.6772773 7.543334 1.6362493 1.1670653 -3.4228876 -0.24471225 3.6153002 -5.801159 -0.2510394 -4.61692 -1.4232512 -4.595919 -5.190071 2.882075 -8.052365 -0.6427881 0.2097945 0.79482174 0.99808383 4.3965645 3.1071572 -2.4351006 -0.08897523 9.434099 7.787322 -2.464256 4.1846595 4.6824856 1.3014958 -0.128988 -9.900069 -6.5500894 -4.4909763 6.9229317 5.091915 -5.86988 1.1878462 -0.83806705 8.521147 1.8547497 -0.2373165 0.24693705 7.186056 -0.8529459 1.2566016 -5.66808 4.0558805 -3.7480605 1.8999878 4.6285257	6,7,4'-trihydroxyflavanone is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 6, 7 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
160453	-2.303694 4.821969 -3.721336 -2.5397456 -3.2110884 -5.6022 -2.0544755 3.3989415 -1.8488448 1.0747082 2.716289 -6.315459 0.3813224 3.012986 0.016359411 -3.2005847 2.528638 1.7427007 -7.213477 3.0469651 -3.9026473 -2.573709 -1.3704443 -5.3707185 -0.70879287 -0.90028477 -0.08270484 4.5030007 -2.6043487 -6.0369825 -2.796805 -1.4857161 2.4958248 4.8419366 1.6774528 4.656108 0.119430006 2.2003152 0.37335625 3.5242732 -2.0823083 1.8469777 1.8118055 -3.346581 -5.4145856 -0.786864 3.4950395 -0.66094434 -1.859962 1.554299 6.058725 1.1832312 1.4735357 4.8157263 -0.9128611 0.22407201 -1.7442814 -3.5923266 -2.0258563 -1.3665848 -0.66037744 -1.121042 0.2738104 2.9516068 -4.1185718 3.469999 2.1706963 1.7211154 -0.3680126 3.5466855 1.9467278 3.6099052 -2.127819 -0.2527854 -1.4864224 -3.6072772 -3.6468298 4.5591807 4.2503138 6.779137 -1.4970406 -4.4690714 0.59867865 3.9549289 -0.18848684 -2.342807 -0.17005849 0.43168014 6.764833 -3.200204 -1.009218 -3.0105166 -0.15431581 2.221233 -1.1107502 1.9745517 0.28787994 -1.7869564 -4.3036985 0.31097025 -1.8511106 -1.9177253 -5.2727866 -2.3380795 1.3651997 0.4367393 -1.730197 -2.038972 -1.2626532 3.3491135 -1.9266756 -3.1692877 -3.9355447 -2.140341 2.6301587 -1.9385355 2.1719294 2.2321212 2.1494036 5.425512 0.7040677 -0.65725946 -5.127636 -1.536592 4.0640965 -3.6772783 6.233082 5.989844 -0.5088706 0.99263036 5.670887 -0.048636645 -6.0789747 1.4254768 7.2775035 1.6525924 -0.27717483 -1.1448202 5.334378 3.6651416 -1.8966199 0.05824274 -0.21649663 5.0741906 8.662649 -5.827055 -4.295142 3.176884 -3.0212321 0.45559436 5.948961 -4.410013 -9.646513 2.0680645 -0.27907324 -0.67174596 5.6391754 1.5479537 2.3003979 -4.252797 -3.7068963 0.7765282 -5.0588145 -1.9911215 2.3109527 -5.4448295 10.537924 3.356017 -4.4447846 -1.9229898 -0.47976854 0.53423786 5.236568 -0.09397939 1.3653219 -3.1680512 6.026742 2.8510058 -4.8529286 -1.3148571 5.511364 -1.9493594 -6.228374 0.16275084 3.5162287 1.6104801 -5.5043902 3.6276712 0.06319138 1.0505885 6.307799 2.0012765 2.4529793 -2.5069175 -3.884711 -1.1059649 4.4416227 0.56248367 -0.14874318 -0.8503996 -1.8388975 -5.4161434 1.0157053 4.115333 0.3111582 1.0265821 2.6671832 -3.2777147 5.1539865 2.0882745 1.2319423 5.638984 2.362916 1.3677918 6.0338593 0.055745542 -3.5609627 0.26064035 1.8599329 -1.0804534 0.72191733 -3.8936234 -5.2425747 0.4694881 -8.072922 0.06529716 2.4352715 -0.26643872 -1.3897879 -1.2776951 1.3601129 5.7939167 -0.12018025 -2.0523653 -1.1975504 -0.22723982 0.6004518 -0.01707746 -0.3527197 -1.7652249 -1.5353881 -5.2614036 -5.107471 0.78827465 -0.2966753 -4.8197303 3.264638 -0.3535159 -5.5155964 -0.01637736 6.2741623 3.979464 1.0650464 -0.027373226 -2.8372982 -0.42032072 4.913337 -3.3404262 0.17521903 -4.294273 -0.2151621 -4.992242 -4.6786404 2.0099664 -3.7522576 -0.60758317 1.3408114 0.1361948 1.7025841 -0.49063113 0.7291094 -0.8403479 2.1927226 7.4086223 7.4676394 -0.0022230707 0.38111144 0.83903766 -1.7647243 -2.8610358 -7.3939323 -3.6508262 -1.3962755 3.5192828 4.0327845 -2.0577033 1.0043015 0.14080192 4.644298 1.2018145 3.8646078 -0.72270817 6.257378 -3.3735332 0.96660954 -5.086414 2.1625237 -0.24762595 3.0284712 4.4581513	N-phthaloyl-L-glutamic acid is a glutamic acid derivative that is L-glutamic acid in which the two hydrogens on the amino group are substituted by a phthaloyl group. It is a member of phthalimides and a L-glutamic acid derivative. It derives from a phthalimide.
452704	0.2721388 8.7147255 -3.2227757 -4.1037755 -1.1760631 -13.131311 -7.957199 7.1664934 1.3347589 2.187703 10.667231 -11.336528 0.8415352 12.818937 7.660751 -0.8518296 5.396862 2.024189 -15.802985 3.251181 -8.727501 -9.777044 -0.9669132 -7.193146 -2.3842616 -1.2066453 -3.3441973 12.932492 -2.2752056 -5.5555778 -2.9088352 -6.2582083 6.874831 5.3463864 1.626715 7.482987 0.6129274 5.445153 2.225861 -0.8341908 -3.3088233 -4.368832 0.27332807 -10.843877 2.133632 -1.9112064 12.335527 -6.7471557 -0.9402038 2.607276 10.787451 -2.7995176 7.3792562 11.862597 -1.7927144 1.6326056 -6.5839105 -3.9292185 -7.047177 -1.6363815 0.81936646 -0.38567317 -3.3237824 -0.20480338 1.9476782 1.43822 5.940499 3.9124553 -2.6981199 7.6767926 3.773395 -6.4953794 1.093009 2.2606525 -3.0895915 -8.164265 -3.7138782 10.3449745 20.230055 6.251981 2.9851751 -9.733013 -2.5532765 1.3312907 1.2398574 -6.429039 -0.80065453 -2.3388672 11.129192 0.36712265 -0.17001939 -7.5562034 -2.8872495 -2.4905984 -0.7459194 6.210226 4.5756607 -2.0636444 -5.996631 1.0357864 -1.5291902 -6.588577 -10.642572 -2.927794 1.130091 2.3258338 1.268281 -6.1831627 6.756217 -1.6961501 -10.582429 -1.6012893 -1.1681501 -0.8773372 8.65837 -3.0771475 -4.3718886 -4.4571037 6.170828 11.412545 7.2197013 -1.7990526 -10.6872015 -8.25635 13.620525 -8.79926 8.989401 6.678112 -5.1231546 4.634885 -0.28622538 -6.944087 -14.262204 2.827651 12.080265 9.715169 0.5278878 -11.415462 6.8785315 9.296335 -1.6669116 -3.3382678 -1.9302542 7.9333224 12.972588 -5.7210784 -3.8380673 8.312101 -8.418538 -2.238615 9.613454 -6.3742886 -20.556007 -0.3010037 0.40549666 0.9911417 7.943467 0.49167103 -4.9224706 -3.1482413 -1.3551978 1.5256941 -7.249724 -3.0865333 6.2473755 -4.66478 14.672466 7.2967353 -8.26795 -11.529614 1.7483481 4.1452804 12.105606 -10.175404 6.717724 -3.6783922 9.336036 2.6798525 -6.4086394 7.2837596 4.1183124 -1.7825453 -11.113256 -7.3591037 3.6372018 -0.42629522 -12.920703 9.054903 0.6098816 1.1275207 9.654516 1.5753155 -1.2416873 -1.5480425 -14.194317 -3.1003797 7.087769 -5.9406013 -2.1666274 -1.8937911 -0.2671127 -14.124893 8.08591 6.479848 0.9425992 -1.0164913 0.55602455 -6.2791066 7.8038154 6.189904 -7.6448007 13.518224 -0.51825595 2.7614505 6.5481725 -3.758698 -0.7804596 3.4258692 -1.3592092 -1.9830928 6.7195935 -13.793116 -6.8310547 -2.447989 -5.4961247 -4.929703 17.356697 -12.100252 8.049081 -9.973761 6.6369233 14.024114 8.09661 1.1696081 -0.13644552 -0.085678004 -6.1794167 3.2419446 2.8173418 -1.586025 3.360545 -14.041798 -11.344165 3.6522827 3.0280845 -2.4968169 10.703969 1.8135259 -7.4732733 4.0905094 2.340011 12.640884 11.737098 -1.8788466 -9.151172 -3.1419425 7.0914993 -10.84532 3.6908293 -11.938177 2.1833463 -6.585913 -2.362348 5.002561 -11.624643 -0.7857789 -0.32641706 4.2915645 5.0558076 6.3620315 9.397381 -4.0775437 5.513094 21.83624 18.320208 -6.1513777 10.393637 9.262512 0.06338738 -3.939447 -18.036837 -11.328559 -12.921935 7.7404594 9.6333 -8.109085 0.72239333 -2.6906853 8.088514 -0.5545573 6.9219513 4.7741632 11.962852 -7.575501 7.805596 -5.746865 4.075742 -1.1879567 6.5275073 4.3301253	Eosin b diphenol is a C-nitro compound which consists of a fluorescein skeleton substituted by bromo groups at positions 4 and 5 and nitro groups at positions 2 and 7. It is an organobromine compound, a C-nitro compound, an oxaspiro compound, a member of 2-benzofurans, a member of xanthenes and a lactone. It derives from a fluorescein. It is a conjugate acid of an eosin b(2-).
439586	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916312 0.7550254 5.9930053 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476354 -0.7403699 -13.8894005 2.8463154 -12.124667 -0.41905326 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699904 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose form. It is a maltotriose trisaccharide and a glucotriose.
118797961	1.5503539 4.614933 2.2243903 -10.65999 0.9155939 -11.23514 -2.6848595 7.172105 -3.0055845 7.166248 6.3880167 -11.566519 -1.037924 -0.8878481 -0.19586733 -4.2998624 0.35050648 2.4535656 -19.922546 2.7894688 -9.925271 -11.073478 -5.222403 -19.15796 -6.9008846 9.881239 3.2031395 16.70551 -6.7565455 -8.074368 2.403084 -6.516356 -0.4561332 10.323529 15.777985 7.6251936 -8.050009 19.784609 -4.249924 8.047765 -6.1907 -9.614646 -0.69034564 -2.6554697 -12.386829 -1.9169807 -2.4874873 4.5103927 -0.054675996 15.019257 10.834813 1.1456112 10.538865 5.8989043 10.634403 -8.432677 1.2637645 2.5151649 0.3380598 -5.1321063 -1.3896686 -13.52494 2.3794432 18.11798 3.4466755 0.24687703 1.5960175 0.6702458 4.27808 -5.7148786 0.101587415 1.3484538 -12.006006 9.362451 -3.0069647 -1.979732 -8.207797 11.062014 2.6340399 3.6038074 -14.5464115 -4.074987 -1.9020028 9.936659 5.70954 -3.6710603 5.6948447 2.5931768 18.234673 -7.891743 0.5959085 7.4312735 7.5880923 0.8350326 -0.8256955 -2.7212067 3.6473095 -0.4097739 5.995092 6.9493713 10.241673 4.657453 -10.312605 -1.9190615 -5.776796 8.208125 -0.5975599 1.4860535 3.708182 13.691736 -9.19994 6.6473694 -9.060738 -2.0812852 6.563689 -6.5818567 -2.7060325 7.297695 9.320923 15.1935005 15.699437 5.584892 -9.86486 -0.7711606 5.0307255 -24.638475 15.345717 14.415947 -4.9262433 9.779923 14.283496 -7.6603117 -12.054162 11.641584 14.693064 -2.637629 6.1995893 4.0906086 22.316929 5.3174973 -11.692887 0.80008674 0.3814467 8.294151 18.208725 -21.836914 -9.799968 18.626007 -15.98527 2.4391544 5.539437 0.8171484 -11.181197 6.660025 -5.233247 4.8401194 13.716961 15.757924 23.10905 -4.1494384 -19.290993 2.1496985 -10.144836 -10.489205 8.351661 0.33286682 15.229353 16.475454 -10.374963 7.006182 5.8460226 14.617611 -0.13153219 1.3958902 -4.7858715 -3.3233912 20.25763 12.150681 -16.986128 -16.721788 -0.20566878 1.6952523 -9.369031 2.4886749 9.543321 4.929383 -2.6601121 -2.0978057 6.7917576 10.570992 6.0999527 17.67446 -2.1721761 -0.49646437 -0.31842893 4.7257457 3.0380392 8.159408 8.2425585 4.3621774 -7.758535 -0.9011402 7.330451 10.657247 3.0603933 -9.986513 1.1670127 -0.761822 0.2404171 2.8048365 -3.4421415 -2.3407602 1.8448155 -13.425853 -0.93170995 2.1760123 -7.907297 -1.5779907 10.234541 -5.5180817 -3.9185123 7.588944 -7.448029 8.394399 -22.684032 1.0718744 -9.853955 2.561054 -6.2091103 10.753802 0.22036737 2.8973644 -7.2145653 -4.800582 0.28539753 1.2293078 15.750054 -0.16638957 -8.6884 -1.6115873 -2.8216164 -2.6879635 3.41651 -3.5386147 6.0466356 5.8469048 3.0369687 -5.17432 -6.7729073 6.7135396 10.241438 -0.25274 -2.4126902 4.9423513 2.4965084 -1.5039591 7.835556 -13.64101 -8.717138 -2.2984984 -2.5927474 -9.180155 -2.099129 -4.928883 6.465238 0.21352029 5.3101144 -4.8892956 12.612827 -3.9846783 -7.125025 -5.682372 2.4810708 2.588216 6.6362295 14.368159 -4.9128633 -6.8340683 8.698374 -3.679485 -9.102074 -1.3499602 -3.2284253 -2.6320179 12.194734 -0.057654828 -2.2644157 -1.4747087 12.391355 7.8080134 10.994767 -0.20181572 12.481126 -1.3007888 2.8362322 -16.255857 6.679466 -0.63483715 6.961643 7.964007	(2E,24R)-24-[(alpha-L-ascarosyl)oxy]-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 24-hydroxy group of (2E,24R)-24-hydroxy-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine, an enamide and a secondary carboxamide.
445282	-1.177979 0.47987893 -1.7104763 -1.4155197 0.29530343 -4.3901663 -0.2376439 2.7350633 -0.9503816 1.0384612 2.6031919 -5.040897 -1.0432942 0.34358126 -0.10332581 -3.1455696 -1.5674464 -0.8230562 -5.185279 2.7547965 -4.464166 -2.7153354 -1.7888813 -3.1501992 -0.63507724 0.7969297 0.4705376 1.2916642 -3.624483 -2.711223 -0.9677805 -0.8626521 0.45878047 4.2039437 1.3336918 2.6852016 -1.4499257 3.4207084 -0.37484908 1.814755 -1.0240533 -0.13443185 0.24636675 0.88965476 -4.61952 0.9491472 1.0997618 -0.049475774 -2.0270166 3.311177 1.4120688 1.4824481 1.0439713 2.0535803 0.3788838 0.95568806 -0.7944498 0.37196845 -0.9452857 -2.394211 0.24564704 -1.8358766 2.3844147 2.4585836 -3.8491378 1.9612451 1.6994963 1.1981225 0.36729538 1.1772665 1.8734318 0.5728271 -2.119575 -0.1007335 -2.0741456 -1.7115625 -2.2229092 2.5215752 1.889608 4.4606915 -1.6118684 -1.6685748 -1.0029529 2.8951147 0.96670604 -1.9136367 -1.6946987 2.4016342 3.1479077 0.554204 -0.7503603 -0.06955013 -1.4882554 2.0757813 -0.6680368 1.2383246 2.3601415 -1.913378 -1.6683298 1.9424431 -0.8048664 1.6061258 -2.6509993 0.33883774 -0.9653026 -0.297388 -1.1278203 -0.5745148 -0.16269058 1.3312192 -4.3010187 -0.3535757 -1.6709572 -1.0720098 0.3080565 -0.24274407 1.9103143 2.2168856 -0.018965289 5.4568486 1.8610587 0.62914574 -3.2541516 -2.0960782 1.0497093 -1.7536645 4.8036294 1.9228784 -0.5734391 0.46564972 4.626651 -0.69866693 -1.2045894 2.5090833 2.1418896 -1.0343246 1.0435301 -0.22404394 4.765668 0.47791865 -2.1989312 0.086793326 0.8825687 1.5035484 5.6592193 -3.1284118 -3.158814 3.4390948 -1.4772518 0.119616576 2.0946126 -2.1668575 -0.4879612 -0.0767981 0.31479642 0.9694671 2.9550304 1.2322577 2.5341434 0.039691575 -2.2585647 0.07285433 -2.36377 -0.7451936 0.8672068 -3.0455487 4.0427446 1.7186892 -2.3204634 -0.2419047 1.3478419 2.1313224 1.5326986 -0.06797625 -0.660148 -0.23008074 6.190974 3.524038 -3.445646 -4.809411 1.9987118 1.253478 -3.0938356 0.3878495 2.847302 3.4737887 -1.0997561 0.122427106 2.306253 1.5186623 3.8794513 3.9067504 1.8501545 -0.94040436 -0.8058863 -0.5233098 1.4338323 1.4525725 0.3578866 -1.3178321 -3.3538885 -2.9245124 2.1169803 2.5760374 0.6296323 0.8020304 1.0875738 0.3967505 2.270548 2.69307 -1.0103542 0.79417896 -0.7993621 0.17205733 2.030495 0.6026964 -1.7567135 -0.51044065 0.4741522 -0.6078148 -2.2810397 0.8933902 -3.577773 1.5126904 -3.8819237 -1.327725 -2.0189202 1.6398542 -1.1573622 2.858345 -0.562068 4.205806 -2.1289883 -0.7802494 0.84673715 0.72633564 2.3810315 0.15379354 -1.7641246 -0.9741139 0.44963464 -0.5338353 -0.50808835 -0.054712236 -0.7779871 -0.80410504 2.1318767 -1.6793566 -2.8028672 0.0026925579 1.919298 1.8220735 0.9038466 1.458795 -2.8758757 -0.088697895 2.1423297 -2.7689934 0.6057359 -0.43944162 0.801568 -2.7678287 0.54402316 0.44304967 1.2198985 -0.90240943 2.545044 1.5509133 2.0602381 -0.07742034 -0.7571171 -1.2774497 1.1358564 3.3691268 4.1231523 -0.42308268 -0.7200754 -0.48683363 0.99456155 -2.0151932 -3.9457555 -1.3480883 -0.38699573 1.5142856 5.0931773 -2.4870636 1.7122117 0.7772929 3.7370665 0.73444045 5.8352747 -2.2547226 2.9580941 -2.0390377 -1.1532711 -3.2193391 -0.4816509 0.932043 3.1264846 1.7579522	L-methionine sulfone is an L-methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It has a role as an animal metabolite. It is a L-methionine derivative, a non-proteinogenic L-alpha-amino acid and a methionine sulfone. It is a tautomer of a methionine sulfone zwitterion.
132282052	3.1534512 8.394987 -3.739638 -1.1968093 -5.5966206 -4.671428 -8.037189 0.11653334 2.536226 4.5096903 6.4134636 -5.324355 -2.1348233 12.161286 -0.41602784 0.12906203 10.424428 0.5770922 -9.40963 5.1910176 -4.0620003 -7.5686445 -10.83852 0.47806355 -7.0567155 -2.5768483 -2.046844 11.167742 0.91352975 -3.089094 2.8271475 -4.5890923 0.66731584 5.9937725 7.915836 -0.09371328 1.1894917 4.4815803 -4.4157605 -2.3921032 -5.3946104 1.5137899 9.328691 -2.7768993 -1.1809542 -5.587686 3.1087685 -4.935698 -2.3336556 -0.19891211 8.254785 -4.2922907 4.3666325 1.382393 -0.7046495 7.856537 -2.932406 2.8540928 -2.4935687 -1.1518618 6.9745703 -5.304003 -5.0516667 12.688224 -1.7224163 -1.7502522 5.6003194 5.351926 0.7462574 0.7313218 -3.4897106 -0.0915235 -1.5527695 -1.1412094 4.853636 -1.6979231 0.26658237 12.575431 6.661716 7.091934 -2.788481 -2.544088 2.840817 8.758978 1.5412283 -8.546435 4.6607385 -3.9556708 14.462297 -6.708271 0.22609335 -0.8315214 -3.6638904 -0.5511002 -8.715141 5.9769297 -1.1104784 2.0056405 -4.692008 0.0061144326 3.104288 -7.970405 -9.365613 -0.80567014 6.557631 4.172211 -1.4812732 -4.2623343 -4.2792206 5.9122806 -3.6662714 0.54461163 2.561272 -1.079817 9.051277 -3.1027827 -4.1811304 -2.8642664 7.2291336 4.845689 0.0724071 0.6045043 -5.3745236 0.38316768 6.1358404 -9.694044 8.127175 4.2329454 -1.326477 6.766038 1.6553686 -0.10180278 -10.734704 2.393899 13.416713 4.1397123 5.2112803 3.790098 6.427161 5.8947563 0.30711052 -1.2974349 0.7692934 3.09444 1.8718538 -4.3341446 -5.9976215 6.0466948 -5.069217 -3.5019464 -0.9041079 -1.7942332 -8.838034 3.2784812 2.5327933 -0.5646713 5.364126 3.4735107 1.4670181 -3.3272746 -4.1722646 1.0278295 -5.8617463 -3.7082467 -5.41687 -3.329494 13.437756 2.6948621 -6.517004 -5.3797874 -2.276477 3.4337735 4.4694037 -2.7595003 -1.98048 -2.555377 0.49264738 3.8299656 -1.3588284 5.743281 -2.2957644 3.6133451 -8.151455 -2.358272 4.610189 -1.0160882 -6.0571823 4.806497 2.947359 1.4568002 7.9018126 3.101303 1.8160102 -3.0808008 0.3864534 1.0291214 7.9362535 -2.2442782 2.0771818 5.064954 3.6909053 -2.400409 2.8049326 7.7324486 5.1678457 3.3146932 4.440487 -4.6208854 3.7651768 4.739697 3.7263315 -0.9127797 -1.3770404 -6.2336693 2.4009726 1.2912848 1.0325918 -3.426029 -2.4068108 2.9619572 5.859931 -7.1398954 -1.8600217 -2.369445 -2.7676437 -6.4280005 -1.2350245 -4.144167 0.8769015 1.5363407 1.970708 -0.38642108 7.3198156 -1.6760871 3.8439233 3.082188 0.2724198 1.3648669 -2.1631513 -6.5875187 -3.6945455 -7.0329103 -8.850921 2.3465064 -2.857352 -4.7379804 1.3337061 3.6939201 -6.3279643 -6.837855 6.773636 4.5740814 1.801461 2.723246 -0.99464387 4.0550647 5.2961884 -2.7353644 0.60063684 -1.7613344 -5.452144 -1.8000724 -4.234487 0.7170975 -6.5526 -4.978303 0.7504537 -1.291096 3.67037 -0.4153159 1.3647119 -2.6155713 -3.0585012 8.46252 7.4309206 -3.6013024 0.066552095 4.9362435 -5.38822 -5.1464634 -15.016885 -2.6770554 -5.912221 5.7056866 2.4020786 -5.3115697 -10.70648 0.27327687 5.959139 1.9435374 2.7707999 -0.9527449 13.450918 -0.41332793 0.3757209 -10.765444 2.9612718 -3.5549679 0.60685205 7.384234	Dehydrojaconine is a pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine and the 5-methyl group has been replaced by methylene. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an organic heterotricyclic compound, an organochlorine compound, a pyrrolizine alkaloid and a tertiary amino compound. It derives from a jacoline.
45380432	-0.43976238 5.753225 -1.1294037 -5.293388 -1.572533 -6.622936 -8.950902 3.9308066 -2.807364 2.5926237 8.969663 -9.543633 2.9483194 12.813132 4.5582643 -4.954979 7.1995783 0.75991523 -14.386942 5.189601 -4.3014493 -4.0280547 0.74518657 -11.04201 -2.1017041 -1.972064 -0.35039705 13.120696 -5.6717725 -5.9671297 -1.3774209 -2.2923133 3.6497107 6.2927322 2.744284 7.2640285 0.80751634 6.843386 1.0045024 0.72503054 -1.5070698 2.6627824 0.61803865 -9.3171625 -1.9545037 -4.6676965 7.4294434 -4.4143877 1.2781795 5.6295595 9.5434065 -0.8253624 4.7686844 7.154473 -0.7519114 -1.3436413 -3.290016 -8.768313 -5.431397 -1.8400605 -2.8222983 -3.7752628 -3.0233736 7.363057 -0.560496 2.25973 0.14446346 1.7782685 2.9531696 3.3920825 1.2481822 1.4617778 -5.6811814 1.7132285 -3.6228335 -2.3538525 -9.162303 12.016958 7.7429857 10.682093 -0.80257374 -5.4220247 2.2448895 2.8900118 -0.010850579 -1.9819117 -0.5894599 -1.8924251 12.258931 -3.6915412 -2.874099 -2.995799 2.9879806 1.4604874 0.89349616 1.1377252 2.759269 -0.08991213 -3.403986 0.576427 -0.6693132 -6.1294003 -8.36708 -4.443306 1.5565512 4.1267686 3.650035 -8.735465 2.127752 3.8551784 -3.2295835 -2.9429162 -9.801462 -2.8685877 5.7338157 -3.887794 3.3904667 1.9752598 3.3009079 7.9913373 6.3631434 -0.81439877 -5.0315003 -3.4535778 9.450916 -13.144064 9.284568 5.3331594 -0.7210924 5.0212793 9.751078 -0.7756794 -10.334275 6.5969605 10.627294 4.8430424 -2.8035233 -1.922682 6.644196 9.765848 -5.3145604 -1.358717 -4.6641335 4.91097 12.87333 -12.698628 -2.018712 4.02192 -8.674212 2.0557945 8.222084 -3.61145 -15.938521 3.9361992 -2.6869593 1.0587385 5.310825 4.3263965 6.4507017 -10.533253 -8.0204315 1.1837575 -3.5622082 -6.5675464 10.006091 -3.9607472 12.921152 9.825503 -7.350363 -0.9113249 2.0321944 4.778522 6.8160954 0.5330169 1.5490843 -3.918399 8.775726 2.4226906 -6.307082 -2.2326324 8.652866 -0.6229234 -7.797269 -2.9981737 5.1408863 -0.46934557 -10.203182 5.3567615 0.73214006 2.0690725 6.992098 1.2102721 0.10032633 -2.7995071 -4.184817 -2.7282708 3.8000746 -1.3979633 -0.055856764 -0.34001637 -2.9463363 -7.77202 1.1678724 5.715593 -1.6923512 0.12177741 0.7470325 -1.9927297 7.949322 3.8344193 -4.610524 6.858698 4.2402816 -1.7803695 4.9503307 1.5554093 -3.88954 4.534886 2.4692898 -2.8037279 1.9602644 -6.0055532 -9.673652 -0.705313 -12.709003 1.5676649 8.725787 -2.7693694 1.0824646 -4.7451997 4.826708 12.14849 0.97504175 -6.314675 -2.5592604 0.74578005 0.997429 -0.9549844 -0.9892478 -0.78747696 1.7044312 -4.481738 -3.3111033 -1.8133824 -0.8779118 -2.9984548 6.0797153 0.6454158 -5.9198837 2.6769228 2.196492 4.6277776 5.305446 -2.804921 -4.8005137 -0.48884052 5.24328 -6.220034 0.46977794 -9.952843 -0.18155408 -6.2713027 -7.016106 3.580298 -5.3929605 0.62978196 -2.3401842 0.7326033 1.2921827 4.254273 2.547139 -4.62549 4.6880207 10.3149805 11.332393 -3.6810186 2.1000817 5.560658 2.3112724 -1.663973 -12.92806 -6.8922677 -9.797667 7.517033 5.917504 -1.3843592 6.85252 -1.2549181 7.6977725 -0.26607394 4.915753 3.8723564 9.748397 -4.3898144 4.2533436 -5.6804266 1.7804861 1.0677624 0.18632163 8.262432	Coumoxystrobin is a member of the class of coumarins that is the methyl ester of (2E)-2-(2-{[(3-butyl-4-methyl-2-oxochromen-7-yl)oxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of coumarins, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
40490669	3.8937473 5.8990426 2.3456004 -4.2818666 -1.5249451 -5.969656 -4.305078 2.6186442 -6.061892 7.1553607 9.350855 -5.582452 2.639076 0.8024182 1.1677932 -4.908669 3.575742 4.403851 -10.853439 2.078659 -2.3210547 -3.6370795 -2.37259 -8.908538 -4.6720653 6.3614097 1.9197012 10.785773 -3.17639 -6.336858 -0.5506196 -5.985101 -2.0538397 5.2863584 12.320404 4.8599143 -1.3741713 9.743266 -0.8360794 5.015824 -0.43374738 -7.139758 -0.46046817 -1.2041415 -7.5385475 2.4723005 -0.45423633 1.9356756 -2.2555761 5.3155446 7.70779 2.9584618 7.6470933 5.769808 4.485957 -5.2056823 -0.7937402 -0.27903354 -0.36007696 -3.0638578 0.63719857 -8.365438 -1.6124351 10.628229 2.4650636 0.27242628 2.1508157 -0.25785577 4.9103246 -8.89308 2.720276 -1.345049 -4.9525824 1.6452943 -1.1599319 1.9678111 -4.0468965 7.669004 1.9161665 1.3311667 -4.321134 -1.0082662 1.8907634 7.8799577 1.7059536 -0.3045583 0.445965 1.1786606 7.581295 -7.4592505 1.8122625 4.862637 6.5285897 -2.1769338 -2.8042471 -1.3457049 0.78906715 1.0374502 2.8386497 1.9003837 3.950643 0.9788735 -5.91385 -0.6758466 -5.9171886 5.6555243 0.67008865 -0.80624557 4.0562086 6.764514 -4.61228 2.44248 -9.006925 -3.8975704 0.9840594 0.7555286 -5.000531 4.8327847 7.3285084 8.804171 13.072323 0.95158494 0.5770012 -0.35576725 7.4860725 -18.064611 9.0416765 11.233789 -4.4632645 9.254794 9.393381 -6.6290407 -4.8817935 4.158256 8.940842 -2.232042 4.8572197 0.646402 11.628644 4.8155375 -3.0561652 -0.04588694 2.4882054 5.7126923 9.877684 -12.458135 -3.3234255 10.239868 -8.098895 -0.54005337 0.37747997 -0.5418754 -10.352161 0.98700637 -2.4634993 2.286536 3.030819 7.753792 13.755703 -3.4493055 -12.643922 4.6333237 -2.6581929 -5.885351 7.9227333 -0.8980144 5.0831304 9.966502 -5.1799955 5.3323865 1.7031426 6.883814 0.29341727 2.4500923 -1.1737716 1.1923127 10.898239 4.0374713 -5.364282 -4.9188213 0.18044034 3.278046 -4.7895923 0.5504436 6.3191996 1.6249424 -2.5880141 -1.7621006 3.9545417 5.9741087 2.1278157 9.986367 -0.51486564 0.10117407 0.62396085 5.4546995 4.352172 4.170988 4.8670063 2.3909845 -1.9702332 0.5707319 3.0855455 3.0913792 3.725946 -5.125517 0.6626499 -3.5907521 0.95765156 -0.78979814 -3.25084 0.8491776 4.4554462 -9.434493 2.6176348 -2.4172218 -0.46019664 -5.7922997 5.5081525 -4.0535064 -3.2499104 6.8826456 -5.5136566 4.8800325 -14.504139 2.3110175 -7.3827586 -1.5820746 -4.4780703 4.5644674 3.7128222 0.93504393 -1.398968 -3.9002407 2.1343484 0.28421658 11.350168 -3.1012268 -7.4605966 -4.9311543 -1.5784477 -2.1499455 0.51146764 -2.5694056 1.6350026 3.550805 -0.51614183 -0.6259907 -4.2366085 8.831796 8.655837 1.3728684 -2.2217453 2.5595205 4.510523 -2.240775 8.599459 -5.137328 -8.590789 -5.238632 2.9209862 -5.387768 -2.1793983 -3.310794 2.4417644 1.4199183 5.1582966 -3.7385914 8.499562 -2.5222144 -5.285172 -1.5024949 2.336894 2.3491094 0.84640366 11.782992 0.12700585 -0.5602379 6.056807 -4.1341543 -5.8883314 3.989852 -2.8796222 -0.1773043 7.1310043 4.611276 -0.07647883 -4.6312013 7.909239 6.4852996 5.893809 1.2507445 6.6136627 -0.7936297 4.168721 -3.7345996 2.9279282 0.9093374 2.1338277 2.9374638	(11R,12S)-EET(1-) is an 11,12-EET(1-) that is the conjugate base of (11R,12S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11R,12S)-EET. It is an enantiomer of an (11S,12R)-EET(1-).
522689	-0.006343458 -0.12299234 -0.05146283 0.1931546 -0.57032394 0.24338102 0.4050515 0.06689226 -0.043758955 0.16843572 0.43903175 -0.123618655 0.22160648 -0.33024234 0.3961287 -0.336918 -0.030722786 -0.27440304 -0.090220936 0.22788893 -0.35887983 -0.045474794 -0.14855078 -0.042363636 -0.19197205 0.12845127 -0.2894584 0.011467528 0.22346266 -0.5113264 -0.2096531 -0.29301733 0.23843658 0.15225098 0.14779331 -0.075328566 0.12699005 -0.12787828 0.4070783 0.21605322 -0.3884834 -0.29532918 0.06396234 -0.14875904 0.20036215 0.35883194 0.56917137 -0.41628444 -0.42944798 -0.22445767 0.47051376 -0.14432772 0.20627886 0.3383633 0.3039768 0.42959058 -0.060265113 -0.13504732 -0.09175655 0.078268245 0.28717792 -0.115781076 -0.16261265 0.007215306 -0.16555147 0.1736701 0.2085282 0.15065007 -0.15646097 -0.12033275 0.113422126 -0.121067494 -0.3646385 -0.23810801 -0.26741865 -0.096792415 -0.07482532 0.13692392 0.28673533 0.27399254 -0.038086742 -0.067778334 -0.14096317 0.29641888 0.017046876 -0.2691732 -0.29984966 0.031294405 0.22828862 0.10851077 -0.11420789 -0.29627904 0.06792251 -0.13833606 -0.13787557 0.27465257 0.2590041 -0.28959465 -0.17131433 0.013471552 0.3789516 -0.35400423 -0.15955065 -0.007933594 0.044415504 -0.19137213 0.20584194 0.26142192 -0.063603036 0.15025444 -0.0011371598 0.33753014 0.0044307914 0.032526307 -0.06724657 0.32366875 -0.12037208 -0.34905016 0.04096871 0.14983222 0.04502967 -0.17680748 -0.069322295 -0.0030703396 -0.16342194 -0.15044293 0.059615947 0.08263012 -0.011778548 0.00190432 0.0967819 -0.29488397 -0.328056 0.036573883 0.1493564 0.12773123 0.3043188 -0.2750436 0.3482297 -0.020171437 0.06076002 0.21794665 0.05385778 0.059201892 0.36411417 -0.10443416 -0.3827864 0.46479768 0.35788435 -0.08251929 0.19299963 -0.20851642 -0.30032238 0.018471666 -0.21849808 0.21653488 0.30598474 -0.030880436 -0.28594157 -0.04970956 0.06992285 -0.086940914 -0.17591293 0.33497125 0.20066379 -0.54669625 0.6261395 0.44311592 -0.25548133 0.2534763 -0.018416286 -0.18745777 0.06999524 0.20156075 0.34825742 0.086237386 0.07691187 0.005986795 0.037783206 0.06863028 0.0643259 -0.12537088 -0.16280347 -0.24216194 -0.25447953 0.03246282 -0.59924966 0.49109486 0.07309121 -0.012990285 0.33809316 0.3169135 0.07202121 0.326673 0.122301355 0.16769284 0.45378166 -0.24618147 0.26297152 0.07637574 0.059752263 -0.30152297 0.3922158 0.49506897 -0.24023378 -0.35026878 0.02454929 -0.21257587 -0.16951951 0.15068704 -0.15534255 0.36477578 0.4020874 0.027865035 0.6075093 -0.20262395 -0.30401698 0.29095757 0.06830185 0.51011187 0.6856546 -0.5073555 -0.0796839 0.03355232 -0.38906386 -0.051048048 0.064269744 -0.28240263 0.3504377 -0.091110125 0.43969142 0.5192957 0.14513424 0.3528766 0.011103842 -0.1667537 -0.21415974 0.34018308 -0.000511609 0.16701216 0.35016277 -0.6159409 -0.5523436 0.2838412 -0.15432896 -0.13393098 0.512766 0.08716297 -0.6194354 -0.18966538 0.12997301 0.18274927 0.7672879 0.34000278 0.005678408 0.06759395 -0.06223511 -0.108067326 0.0121381655 -0.31197637 0.17431664 0.14078465 -0.11281878 0.034015916 -0.19179277 -0.2434082 0.065753855 -0.13509892 0.53237677 0.120901585 0.07912317 0.0728238 0.29154798 0.5529957 0.3024764 -0.37892097 0.30552447 0.37036484 -0.17874461 -0.22311845 0.079374924 -0.20690727 -0.42424083 0.11293557 0.6607541 -0.3568619 -0.34610134 0.26326764 -0.05915454 0.2764291 0.46596068 -0.23914152 0.1073678 -0.40347403 0.46582645 0.038610503 -0.046644546 0.10876331 0.44195592 -0.32063445	Potassium fluoride is a fluoride salt having K+ as the counterion. It has a role as a poison. It is a fluoride salt and a potassium salt.
5315318	0.3134161 8.182973 -7.7017984 -2.8623195 -6.7435617 -6.6151037 -5.855659 0.8969696 0.7995062 2.0646598 8.853872 -10.506987 0.14839718 18.953106 5.914689 -3.7391708 10.794455 -1.1025975 -16.4298 5.475019 -2.8701904 -9.613552 -2.2991219 -4.2629266 -3.6225858 -0.8160765 -0.82186484 16.393156 -1.932189 -7.433648 1.5462054 -2.8370235 3.9205785 8.938427 7.1308284 5.639383 1.0647796 2.4453433 -2.0097067 -3.6436455 -0.96906185 3.7524335 4.0035 -13.138524 -0.85205877 -7.450764 8.8787 -6.37688 3.130467 6.183913 9.518323 -3.584424 5.5072465 7.38419 -1.4808811 5.6729383 -5.511972 -5.2569137 -5.0485716 -2.458233 0.6855267 -3.6909566 -5.548173 8.124913 -2.8463776 -1.1243248 4.0511637 9.466216 -2.6422198 2.9366376 0.59800065 1.215887 -6.145337 -3.3761604 0.8090993 -5.55792 -8.3943 15.732732 11.693907 13.010349 1.1411614 -4.6384325 1.0521274 4.966518 0.05445975 -3.671227 -0.8546363 -9.422706 14.30536 -7.1435256 -3.1254232 -6.1846395 -0.400645 -0.85391086 -0.87865376 7.971466 2.323148 5.9738536 -6.1130085 -0.68293303 0.26374233 -16.78113 -10.753836 -1.4712722 7.3302517 3.8758218 0.18785448 -7.228714 1.3385522 -0.2988713 -4.947601 -1.2567229 -6.9941125 -6.1827154 9.319761 -4.7189198 2.5907307 -3.2537491 3.7005765 11.403613 4.2179766 1.2364514 -5.363071 -1.5070515 10.894192 -13.948037 11.398847 2.718588 -4.2713284 6.2096725 7.3225093 -0.8629788 -13.322914 1.6927707 14.753886 6.1784563 0.41082206 -0.35294488 6.239744 13.95574 -5.9534144 -2.1685312 -5.6734724 6.0123982 11.547478 -8.644825 -6.2531495 3.9214506 -9.3520355 -0.9811486 7.1217637 -7.258848 -24.652702 6.4490776 -2.155703 -3.0053582 6.492563 2.8204334 -0.012820613 -12.949807 -3.532609 3.8813982 -3.211525 -5.5095644 4.816823 -2.0103712 15.912902 9.625903 -5.7346287 -7.6120186 -2.0333462 5.0965796 6.728621 -1.8520913 -1.6287285 -5.381424 3.7479699 4.6828866 -4.244653 4.010128 3.8239205 -0.2827593 -10.825282 -5.8230295 2.5055575 -3.465423 -12.002962 7.9583635 1.2572892 1.6015861 4.8638244 1.9688176 1.2903225 -2.8789537 -3.552431 -3.6671727 7.221479 -5.40956 1.088825 1.331089 2.5607386 -10.448972 3.381672 9.1099205 0.29847413 1.3998742 1.1708679 -6.514052 7.6438236 2.655643 0.31513864 8.59027 0.27099732 -3.2318316 4.5432615 1.3566972 1.3875884 5.857512 0.34143132 -0.8599381 5.00132 -13.393787 -5.8498316 -0.28906447 -8.666367 -4.498325 8.412604 -5.4017878 3.1049786 -3.3933108 8.462741 11.752451 6.010455 -4.5455704 -0.560299 -2.026272 -3.2840872 -0.7473161 0.29491383 -7.7301345 -2.5552301 -7.922454 -9.358923 0.421195 -1.2075393 -3.3623648 4.2213655 0.75239277 -4.20476 -2.93608 2.4844198 8.997224 4.2219944 0.49937773 -2.6276107 1.621783 6.360041 -5.3014374 0.6872093 -7.035778 -3.583961 -6.0233316 -8.376434 4.4013424 -9.199129 1.8351026 1.1771092 1.8282684 0.51515263 4.254442 5.044349 -5.1935053 1.8948187 13.644611 9.259381 -4.396445 6.717895 11.459041 1.6000664 -4.4001913 -18.981792 -6.940095 -8.97611 11.545986 8.096731 -7.51807 -1.8836195 1.7184271 12.775113 1.4526128 1.4622315 1.2948253 14.379163 -3.6348171 0.57135904 -11.524597 3.940363 -1.1809877 0.103850156 8.820307	BF 5 is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,R-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an ether, an extended flavonoid, an organic heterotetracyclic compound and a member of phenols.
5443	-1.375057 2.5234504 -1.3791349 -0.782264 -0.56548125 -3.6449444 -1.7098074 2.0866723 -1.4224486 1.0063436 1.0711764 -2.3941712 0.640199 1.7870045 1.6080267 -1.3079088 0.5609368 0.26072598 -3.50133 3.0005374 -2.6254137 -0.96170664 -0.8826435 -3.7431684 0.08134073 -0.66111153 -0.6245856 1.8450565 -0.71018016 -2.9724665 -1.1956152 -1.0569364 1.5540311 2.1655238 0.43724242 2.5181744 1.7902967 1.1792425 0.47173077 1.3467959 -1.8794088 1.7784827 0.8898347 -1.5010082 -2.261528 -0.3781628 2.6173425 -0.5221701 -1.7008817 0.95965695 3.5302758 -0.12656002 0.46097696 2.0764253 -0.5757154 -1.1414965 -1.4750082 -2.5590675 -1.7634919 -0.071892105 -0.06199549 -0.18526995 0.31153053 1.4087578 -1.9558098 2.3630824 -0.5483067 0.5818001 -0.8293794 1.0783393 0.46822417 2.2085233 -2.1673446 -0.5389638 -1.0661803 -0.63512236 -2.4558272 1.6104891 2.0865724 2.9447687 0.97313815 -2.0069714 0.6417481 1.0207692 -0.8849292 -1.1655706 0.22397119 -0.6221864 1.9218287 -0.011498272 -0.5228506 -2.403315 0.0058775544 1.301778 0.16898471 0.53765565 0.6802411 -1.478083 -3.3303292 -0.4997236 -0.89066386 -0.8584462 -2.191435 -1.0665762 1.5496936 -0.3157701 0.41416126 -1.2543974 0.24978247 0.8366579 0.5899907 -1.7605371 -2.3789012 -1.2839406 1.6060601 -1.0440137 2.3779552 0.8811723 0.73952127 2.5286834 0.2781706 -0.73943824 -2.5314336 -0.5050326 2.368145 -2.105731 2.281493 2.4014218 0.66648555 -0.08257663 2.9911494 0.57588804 -4.229421 1.1779302 2.7161708 1.0433818 -0.90008706 -2.5764215 1.9020048 2.2499301 -0.87005293 0.2062769 0.008159101 1.7096859 4.961428 -3.3444462 -1.379887 1.2746488 -2.3298585 1.4585006 3.3500457 -2.567473 -5.5590568 1.0457052 -0.11013645 -0.16734202 2.5673938 -0.16027726 0.7827306 -3.2317553 -0.6807086 -1.0612628 -1.957797 -0.19310586 2.018179 -2.6626465 5.168744 1.6770957 -2.057517 -1.2037351 -0.06394807 -1.4415712 3.107378 -0.44056892 1.7842621 -1.1131606 3.1439457 0.7866704 -2.0471852 -0.35591763 3.90151 -1.1526884 -2.1794264 -0.2072848 2.0845237 0.021495044 -3.6817997 0.8637047 -0.64676136 0.029159673 3.8561287 -0.3128763 -0.15000172 -1.2951615 -2.9738507 -0.62154436 2.1818457 0.19297221 -0.040841058 -0.58800614 -0.697939 -3.3134065 0.9350526 2.4447498 -0.22647877 0.05566483 1.6883777 -1.9167278 2.8696437 2.1885405 -0.20919687 3.5251207 0.7630994 0.9321856 4.1968465 0.27876604 -2.4358656 0.8113854 1.3947701 -1.5667379 1.0278636 -2.3697267 -3.266059 -0.37192208 -4.640827 0.1510376 1.0544362 0.047832623 -0.073231995 -1.014785 0.6832292 4.3493075 -0.32481635 -0.79242975 -0.23315327 -0.10945308 -1.0033801 -0.032575123 0.052995265 -0.23391017 0.217016 -2.3733387 -1.7482959 0.66679883 -0.859738 -2.7385643 1.6220467 -0.16878647 -3.0057027 0.9801814 2.1613188 2.5750494 1.907708 0.24157637 -1.5365523 0.5331845 1.6909548 -2.883111 0.6933546 -2.5615993 -1.3280329 -1.4816613 -2.9455702 0.59160227 -2.743643 -1.1158277 0.55402064 0.52640533 0.9611924 1.2148438 0.71136844 0.39031595 1.8789384 3.8758585 3.7852995 -2.0723515 1.4027178 2.1752508 -1.0328236 -0.9457277 -2.273495 -2.567813 -1.9265211 2.0572057 1.864172 -1.8281302 1.5848137 -0.3172909 1.2685313 -0.47908384 2.3096259 -0.64303267 2.572052 -1.814402 0.31564352 -2.2691426 0.51189774 0.11770179 1.4150338 2.5490253	Thiosalicylic acid is a sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. It has a role as a non-narcotic analgesic and an antipyretic. It is a conjugate acid of a thiosalicylate(1-).
92136184	9.0285225 14.278542 7.0581923 -26.111248 9.173369 -24.669054 -8.523622 21.011448 -16.105917 13.141776 17.483845 -40.69919 -1.1621145 -7.059081 -7.300311 -12.9892845 -8.748128 17.616636 -41.983055 0.69193256 -24.63579 -19.73914 -5.5241346 -53.229397 -14.26626 36.984238 2.3206115 36.154766 -19.883984 -19.790491 7.6798806 -18.703413 -2.8396623 24.81273 31.946926 18.51151 -27.933636 56.66725 -11.5771885 26.357647 -14.73932 -35.08827 -3.4858682 -6.2338166 -37.079597 -4.331892 -12.684865 13.977243 -2.120373 34.536186 27.424744 11.314923 23.556961 20.187895 24.900892 -27.952517 5.9558334 -0.164845 1.5679204 -10.987188 -7.7907486 -45.81202 3.3105614 52.783726 24.665565 -1.4080534 -2.1283915 -0.6449032 10.1891 -14.019071 -3.8382492 -6.7596602 -18.830061 25.892323 -5.0968385 -1.6763768 -8.382323 28.134905 3.401342 6.219165 -31.49687 -9.379758 0.67429197 27.883003 10.479258 -4.028118 20.52095 10.950815 51.552055 -24.272902 11.160511 25.153015 22.007328 -6.242216 2.9055388 -3.3958845 5.838008 1.2550304 19.714298 29.147741 24.094103 19.667343 -25.015404 -2.9038522 -26.329035 23.03235 5.857331 9.028654 14.410005 39.420895 -19.85159 24.212376 -28.614426 -5.2797985 13.67209 -10.127499 -4.9780173 16.429796 29.16551 39.63821 46.93283 19.466099 -35.39201 -3.244742 14.747261 -62.14369 32.10622 43.38922 -0.38211933 23.312813 45.32106 -26.53133 -18.507574 21.305798 32.62755 -9.246094 23.134825 12.896208 53.85295 -2.7995255 -31.30806 5.231994 4.1884665 19.96015 48.60403 -56.205173 -22.508446 44.939846 -32.624508 6.2314754 14.869169 0.9336873 -28.611107 12.483281 -20.70119 16.928223 30.405388 41.9982 60.60517 -1.9243541 -42.727467 9.207337 -25.742569 -30.487013 28.874763 6.043071 32.86838 39.71353 -19.574081 27.57972 16.16445 38.577965 -5.0172133 2.3892918 -12.355202 -4.5219226 53.592262 25.839973 -52.250942 -53.257324 0.955229 7.412553 -20.88991 5.292429 29.80637 15.607798 -4.2625046 -1.3776128 24.990665 36.957867 9.978182 49.43348 -13.42782 -1.4559236 -1.9832911 9.45815 -0.090220004 28.127037 21.859577 7.179947 -25.477995 -3.0373435 15.976663 17.265665 11.370714 -34.409294 1.6789114 2.2569256 -0.4713143 4.315815 -12.410817 -6.8814044 17.183178 -36.555485 -3.2925239 -0.13298881 -30.340181 -4.9298754 34.050877 -19.420626 -12.668705 16.200712 -19.060322 20.239388 -71.51749 2.695188 -24.06554 0.7300466 -24.884619 33.675533 0.43657553 7.7471414 -21.663748 -14.307855 1.7039247 1.1302897 46.80916 2.9454277 -19.610886 3.777546 -8.822591 -15.886179 11.765585 -8.941501 16.707462 15.855486 10.180726 -15.816871 -16.62224 25.035109 22.316078 -3.1513796 -8.289137 14.938747 6.8917913 -5.202158 19.725311 -36.752747 -31.501947 -11.697257 0.23849732 -23.038052 -0.775921 -15.236161 21.19534 -1.0711455 3.9053369 -27.118082 32.000698 -11.895778 -21.126184 -17.792534 1.1295315 6.207777 10.361999 45.058723 -16.118189 -21.537676 30.584782 -16.381365 -20.882261 -9.849071 -13.592448 -9.085002 37.703075 10.484649 1.7800148 -3.625973 29.295248 23.558426 29.37172 6.3388643 30.43599 -2.039114 12.380394 -36.406914 22.41757 -6.319516 18.454939 24.087032	Glucose 6-monomycolate (C85) is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 6-OH of D-glucose. It has a role as an antigen. It derives from a D-glucopyranose and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.
5719	-2.0926073 5.9694796 -2.6066082 -2.9041083 1.8474143 -5.49006 -9.757084 3.0061853 -4.3465166 4.9640923 5.705742 -6.816189 1.8555766 6.6239552 3.3371756 -3.7609408 2.8200355 1.5551379 -12.020232 4.736714 -4.0267034 -0.79841775 -2.3579333 -6.609708 -1.7776132 -0.23672953 -1.8649125 6.280019 -1.1886826 -8.351362 1.2952762 0.28084922 0.8918334 5.0160213 2.7277322 2.6453848 2.9935722 4.9497857 2.8516695 -2.217724 -2.2242332 1.9817895 0.12303573 -4.130605 -3.2980838 -1.324199 7.111096 -4.057712 -0.38002107 1.51336 8.795766 -0.7293145 4.1317554 4.7646203 -2.228281 -1.2885916 -0.94804835 -5.4616528 -5.128116 -2.9469433 -1.9541526 -2.1772096 1.457847 5.0417695 -2.0723977 2.9971647 -0.09783882 -2.158541 -1.5689001 5.115182 -0.033333123 2.2710404 -4.847449 -0.121287175 -5.290368 1.7155514 -3.9973428 4.2933145 7.585803 6.1653457 2.0755634 -1.7498162 1.6667618 4.5170445 -1.8072535 -1.3847188 4.316393 -1.0007801 8.10768 -2.492739 -3.0738294 -6.6338954 -1.395392 -0.17959645 0.6712848 1.814823 1.2747154 -0.30333474 -2.4705255 1.0367182 -1.1992186 -3.136728 -3.2655947 -1.3304492 0.687137 1.6095266 1.8197871 -2.1912265 -1.2401466 5.667839 -3.640673 -2.9310026 -5.6440725 -5.298466 6.333024 -2.7193003 3.1175058 6.174749 2.5125723 6.3895545 4.115807 -4.2053623 -5.2271013 -0.44837302 7.6009083 -6.459715 9.507214 5.961016 2.3152037 3.5639207 6.941182 -0.33316764 -9.986193 4.2094865 9.257192 3.1159391 -1.3926578 -5.616545 4.9809613 5.892626 -2.2806742 0.8607439 1.783227 3.0833948 8.441432 -8.745955 -2.9676762 3.0920112 -8.489246 1.3619978 7.4874697 -5.049393 -11.345338 3.1214178 -1.7974696 -2.6854208 2.9536114 1.6608412 2.73686 -6.411046 -0.49466303 -0.9952952 -6.246944 -1.8827833 4.984553 -5.8669796 11.078332 4.863813 -1.9960626 -1.1939629 -0.19811875 -1.6876163 9.155648 -1.7081938 4.132822 -4.947607 5.442589 -0.8948795 -6.013943 -0.6604081 5.8475623 0.08549249 -2.5712228 -1.93553 5.887788 -0.52141947 -7.7794914 5.518144 -2.1021206 -0.84998006 10.776959 -1.2099183 -2.0924523 -1.9384538 -3.2055826 -4.0730286 1.0288529 -0.6915096 1.239561 -0.58648336 5.118694 -7.81285 0.78785044 1.4348999 -0.15168825 2.8469684 1.0083388 -1.3560634 6.7018223 3.8827102 -0.96766657 10.220683 5.8893623 5.1810966 7.0827284 4.4500027 -1.8218962 6.3972573 -0.3464692 -1.7007649 2.2674015 -10.498724 -7.1177607 -3.0517306 -6.8848567 2.3759637 6.1084023 -4.130613 2.8300064 -3.218791 -0.42366767 9.681794 -0.09360808 -3.419783 -0.44439754 3.5498857 -2.9582546 0.5781838 1.3388048 -0.30922568 1.6843512 -5.831184 -3.4867508 -0.19502413 -0.7367355 -2.7973351 5.8053546 -0.053142324 -6.415666 1.9807062 2.9683542 3.6910312 8.673323 -0.012696177 -3.9745915 0.085264996 3.3744755 -5.3010654 0.5081337 -6.459028 -1.3304555 -2.2423208 -5.5908127 2.4790978 -4.1136603 0.046905562 -0.95647216 1.028329 1.9557539 3.414695 2.42868 -1.627316 3.1402645 9.384914 12.6718855 -5.375894 2.3984184 5.2130904 0.14003482 -1.2807274 -6.8499045 -6.6768703 -4.838169 5.648537 3.7732992 -1.2940973 4.7646365 -3.5305376 1.851974 -0.7233421 4.3309107 3.34052 6.888412 -4.2994943 2.1768434 -6.416469 1.0327562 4.7459702 3.0523975 3.755789	Zaleplon is a pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position. It has a role as an anticonvulsant, a central nervous system depressant, a sedative and an anxiolytic drug. It is a pyrazolopyrimidine and a nitrile.
52951052	6.9245176 7.9520807 3.949054 -4.474561 -7.060037 -13.352906 -4.145037 -2.7973795 11.573843 12.010903 10.333494 -11.396896 -8.940339 19.224215 7.1357417 0.9909451 20.88054 -7.92813 -22.302608 11.673078 -5.857102 -24.458624 -16.230215 -0.253178 -15.206415 5.5284667 0.46827433 19.82137 0.4347795 -12.190889 4.4717903 0.7850925 -1.5068771 11.503626 22.891907 -1.0912775 -5.0657625 12.626915 -5.937137 0.11325478 -14.692924 7.646005 19.761204 -3.5766294 -4.19577 -0.29858214 -0.40228575 3.9825795 -4.36447 15.198696 11.022098 -11.477765 9.473541 0.025508918 8.829053 13.62864 -2.8601308 17.516504 -3.012615 -1.9782488 12.739284 -13.139525 -4.0337353 21.70638 -9.182849 -6.3522243 3.7732801 5.6450047 0.84389395 -9.567545 -7.956261 2.7412498 -14.618786 -0.3928593 7.792926 -7.6621437 -6.816497 20.664553 3.5178246 7.9186134 -7.7900977 -6.4908524 -3.6305654 11.502111 5.939609 -6.7246366 8.276766 -5.6305876 16.717373 -4.559861 6.3909917 -2.1066337 -6.206723 4.424152 -0.5755914 5.631875 4.357083 7.7281885 -9.642644 -6.501109 6.045239 -13.197601 -13.24839 2.2324758 10.618007 10.736842 -8.457508 -11.787043 -2.9690385 13.712405 -13.831272 10.884777 6.9831796 -3.0976017 18.216879 -11.42042 -2.3316917 -0.59738195 12.671007 14.875687 8.692517 7.364387 -11.541495 -4.650136 15.079559 -23.948328 16.906319 7.35921 -9.903669 14.147808 -0.2565324 3.7901332 -19.133852 9.795783 23.368246 9.609571 6.9316998 0.7308792 21.813063 16.562805 -12.833227 1.7954577 5.03837 6.9077783 13.889815 -14.095401 -14.892358 13.404738 -10.318041 1.272213 -2.6571207 0.15408039 -14.126419 5.363187 7.5221562 2.7852724 15.028974 12.174484 20.671629 -8.108374 -13.8622465 3.3642046 -10.680571 -4.518495 -13.434625 0.87459 26.733236 6.6471543 -13.914751 -4.555792 8.536276 14.829647 3.316495 -0.5705907 -5.2088323 -2.1760876 4.911289 14.307954 -4.3900642 2.349266 -12.716579 5.622848 -15.877981 0.07544588 8.264688 -2.082025 -6.8519173 -1.2866663 3.0862625 0.04317916 14.584472 9.766362 6.4313645 -5.5533333 7.192161 5.176816 11.826946 -1.6454256 3.350288 4.997075 4.5867853 4.0874724 9.987399 17.860018 7.3909764 4.635884 8.214047 -0.74214077 5.013623 12.445899 3.202773 -2.377285 -14.669748 -11.686394 1.9473672 5.461558 -0.7839149 -2.2124007 5.595959 1.4231918 5.9717107 -7.361929 -7.1478553 4.510717 -1.831561 -18.052055 -8.731945 6.3339534 6.666153 10.941548 -0.22946106 2.2393148 6.3411117 -4.637625 0.7847511 3.9180524 10.478461 -0.4509617 -11.440733 -17.839329 -8.325528 0.36507565 -8.5297365 2.6555793 -3.0964046 -2.0050766 -2.1947696 5.701668 -6.431214 -8.371026 2.9933438 3.7001388 -8.081588 2.9818108 6.0063224 15.694329 5.0629983 -12.676458 0.20812891 1.4477102 -16.064308 -0.98641425 -5.656941 0.058647286 -2.923983 -9.272174 8.270643 0.5757301 10.848841 -6.509907 2.3147473 -0.059493043 -5.1857586 15.697865 15.756625 7.3077903 -4.1888266 0.3583555 -0.44852322 -4.54176 -13.392039 -6.016322 -0.84741795 -0.08712545 3.6914663 -11.772957 -17.152164 -1.6936488 18.065878 7.843529 10.224071 -5.7228837 27.650408 6.3304257 -5.321551 -24.376213 0.9332193 -6.77155 8.804685 11.313612	2alpha,3beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopynoside is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of arjunolic acid with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from an arjunolic acid. It derives from a hydride of an oleanane.
71728428	-5.0720735 15.827841 -0.55730563 -29.634943 -4.4387913 -28.623093 4.098302 20.02591 -9.977917 1.8132293 6.957932 -24.24274 1.9030819 -14.82866 -6.9502106 -17.28666 1.3911868 -0.4826527 -24.23512 15.239427 -22.859604 -27.782299 -11.748792 -27.757303 -8.415183 12.105062 17.836462 8.753464 -16.519405 -29.148438 -4.8483477 -16.361507 8.577791 27.22514 9.417068 20.25391 -4.81362 21.71494 3.9801803 35.598534 -10.800726 -1.8502637 -2.6088314 -3.8360994 -36.378593 4.2087703 -4.6448884 13.453125 -15.002849 23.306639 18.662842 9.801331 5.4211874 18.848675 23.316942 0.11220559 8.301834 6.162471 3.120228 -7.256206 0.64707315 -16.6432 22.228579 19.188862 -19.835886 17.095222 17.803513 7.8391585 8.150539 4.3277564 8.52803 19.759611 -23.823847 4.0751653 -16.587236 -7.1783223 -16.978266 -0.7923942 0.7407169 17.944267 -29.416557 -21.63522 -8.305807 18.574179 17.766535 -14.711113 -5.8956885 20.311823 19.011831 1.2634685 0.40586245 5.9502153 0.51651645 22.276173 -1.1095253 4.52124 6.4850445 -8.192233 -15.628934 4.382691 7.615323 9.700346 -19.29001 -18.741816 -6.2370496 -6.875595 -16.022064 -0.6926008 -3.102914 20.97073 -20.21337 -9.328626 -20.317646 6.0974145 -2.7326417 -8.043456 5.45574 18.645592 6.651724 23.382473 10.188921 1.0353194 -16.04411 -8.119475 10.75111 -18.869009 34.13293 37.095604 -8.752666 8.536818 30.880539 5.0257974 -19.16058 21.894983 22.889103 -5.8318963 -9.666759 -2.4970922 52.87207 -4.015365 -3.3504276 -3.3470092 8.103403 26.999163 33.47532 -39.897907 -9.995511 17.152197 -18.17575 5.4246917 7.9688883 -6.274177 -20.572725 8.785269 -2.3853927 2.4117966 32.282204 15.63749 30.891935 -8.649814 -41.690994 4.0021605 -12.392094 -20.170643 5.5230584 -25.386679 37.060013 16.543179 -22.637978 3.9495242 -1.7597824 16.98437 7.8749456 6.040716 -3.6248825 -10.608342 45.568604 32.479458 -35.19913 -40.39868 23.043505 -12.662522 -25.171434 19.550392 22.831154 17.938917 -12.827968 4.528553 11.262165 20.724482 28.07954 28.63146 9.07871 -16.789078 -10.655656 2.4030275 11.8299265 16.405373 6.6687098 -9.042823 -26.049824 -7.150914 8.624273 20.789433 -7.3877597 -13.411594 17.252333 11.841779 15.294952 17.223997 4.169535 3.2533567 3.0874267 -10.173765 17.601545 6.010499 -33.10204 -8.671727 23.174156 1.2337868 -2.5389616 19.830137 -23.244282 16.44728 -37.942127 4.3040853 -10.799114 19.437855 -23.390368 15.341184 1.6514449 5.6275153 -30.99662 -14.463316 7.2160554 8.4827 19.546495 0.93510056 -10.449274 2.302428 8.909329 1.5891889 -5.6622124 -3.561354 8.960717 -18.599165 -1.6403546 -7.361807 -17.7617 8.169541 31.056517 9.920788 -5.7117805 12.674093 -10.865679 -3.9120278 32.87772 -11.877053 2.867796 -7.225811 5.093174 -27.441841 -3.0657692 -0.4180013 5.9625406 2.430754 13.563195 5.727615 22.409422 -20.743532 -10.489568 4.182781 17.959091 21.17273 23.1388 3.6204102 -10.755062 -2.7420728 -9.534516 -6.47976 -24.046164 6.87194 8.588134 2.6579385 24.701685 -2.1685624 2.2367928 1.1968929 18.026768 -1.440254 41.205685 -11.785262 20.161236 -10.049636 -7.452062 -24.410456 8.986849 -2.411498 24.654053 11.509883	D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-Glu is an oligopeptide comprising nine D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
23519621	-2.1469867 4.3143306 -2.7279408 -2.820674 -0.96646786 -3.7659993 -4.840295 5.417528 0.9429827 0.835281 4.0493464 -10.987051 -2.2012377 10.274887 -0.6846306 -3.2766187 3.0913491 1.7316407 -9.267512 3.3327706 -5.79623 -0.567098 -5.3911467 -4.332818 -2.7855465 -0.97066915 -0.22643544 5.680791 -2.6078851 -6.2643223 2.1516204 -1.5067446 0.6902584 4.4174767 4.875855 2.602877 1.5308547 2.3592348 -2.1103053 0.042828053 -0.4742157 -0.9760914 -1.0043935 -2.357309 -6.8317137 1.4070306 3.5660448 -0.6421433 3.142346 0.22847481 5.6314664 -0.5830817 1.9704812 3.911411 -1.911174 -3.1417317 0.89915645 -4.8256097 -4.2323637 -4.9053006 -0.45687664 -3.896721 1.7417505 4.7589154 -1.6148444 0.16250397 0.9015027 1.9785862 -0.67539394 2.9124851 0.14878291 -1.3882895 -3.8876896 0.27002022 -2.679836 -1.2428342 -2.3961601 5.526001 5.5722327 5.6616745 -2.0651815 -2.665934 0.676336 6.411847 -0.8667821 -1.0301765 4.686705 1.3978915 8.357889 -7.1820774 -2.6636307 -1.2148539 3.3154633 -2.0039816 -2.5573266 4.756577 0.11074784 0.38945293 -0.41793203 3.5355232 -0.42394173 -0.8100207 -5.5338917 1.299705 0.029053926 0.7842452 3.26589 0.95554817 -2.8934882 6.183588 -2.4665527 -1.1089616 -4.4843116 -3.7099214 5.6932435 -2.3676364 0.34302825 3.0886333 5.6335325 5.7682505 3.6361706 -0.32417876 -6.9062996 2.443858 2.4449759 -4.7894125 8.914981 6.3325214 0.23147024 4.4526997 6.6213818 -0.7666577 -7.3795805 3.2863941 9.319538 -0.33535665 3.1194105 0.96182054 6.992771 5.3549886 -1.2495186 -0.77154434 1.1841934 4.6490293 8.409974 -4.308454 -4.0138965 7.644116 -5.188183 -1.1061171 5.4889746 -2.6899388 -11.136876 2.1976104 -3.1000853 -2.274094 3.7285664 5.3782973 5.2648664 -2.927028 -2.7217586 0.6626236 -9.437939 -3.9880347 2.8120708 -6.792022 9.952787 4.041461 -2.3530712 -0.4497649 0.68773353 1.7951562 6.4577856 -1.6243534 0.78724307 -2.5432148 3.7432573 2.3972197 -3.992662 -1.5790994 3.7372754 -0.915253 -1.3761852 -1.7180662 5.778996 -2.3218899 -2.4957974 4.887813 0.6354128 1.787487 7.6729445 2.1673322 -1.0232149 -2.116852 -0.9260346 0.27856886 -2.7207959 -1.3943826 0.5980932 1.8572475 3.309838 -3.28215 0.00019590743 1.2291168 1.0978091 2.3510208 3.2414997 -4.9910374 4.942324 1.2224158 1.9277754 2.4132626 2.6515687 5.578465 0.7746481 3.2192373 0.46136838 3.46477 -2.4347026 -1.592304 0.40553224 -8.641861 -3.987034 -1.8342974 -7.8859444 -0.3966756 0.7305944 -3.8657594 -1.4944984 -1.5035783 -0.5096523 3.678707 -1.7025721 -1.5908043 0.8909509 -1.4204901 2.5350568 0.58626324 0.38398886 -0.06965658 -0.8026844 -7.461445 -4.1291394 -1.5063813 3.8275466 0.5926859 2.8066955 0.2721823 -4.4799867 0.50690615 6.6066713 3.3477783 4.848143 1.0119911 -3.791515 -0.029946685 2.7148316 -5.074677 -1.1414953 -3.844607 1.2644347 -3.5252514 -4.355088 1.5520229 -1.2982484 1.5380851 -0.001381889 0.7141961 2.0527298 1.1202195 3.1168525 -3.6060386 0.004335569 4.303166 8.079389 0.8500913 1.448193 0.004868895 -1.9650216 -3.558763 -5.3692646 -0.60746026 -3.912447 2.253269 4.089791 -0.51577556 -1.1415342 -0.49578184 1.5932283 0.854248 3.0915165 0.66610664 8.056002 -5.7712793 0.8649286 -6.185283 -0.13072887 3.0224307 1.0325446 1.7155628	(S)-lisofylline is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (S)-configuration. It is the inactive optical enantiomer of (R)-lisofylline, an anti-inflammatory agent. It is an enantiomer of a (R)-lisofylline.
70164	-2.819497 1.6677454 -0.50378096 -1.4636731 -1.4958655 -5.4445686 -3.908118 -1.8757576 0.08117731 0.9335777 6.351073 -5.253976 0.98239815 8.001546 4.3627872 0.30404994 3.9918456 0.26925018 -8.076923 5.1494503 -0.07978386 -2.091985 2.5527651 -3.481009 -1.178863 -1.6580703 -1.4749475 6.7598834 -1.0066617 -1.8409892 1.8837554 -1.7039524 2.4278193 4.3594766 0.5161397 3.2314248 -0.737647 2.2651312 1.6567069 -0.65863657 -0.24968079 3.2562678 -2.169721 -5.4446673 2.9722912 -5.1237555 3.5755625 -3.8404005 2.0811424 3.976853 4.3357773 -2.290794 2.3939893 3.0162039 0.91806257 1.4811082 -2.6590564 -2.5809507 -2.7104082 -1.7848926 -2.4981196 -2.2634041 -2.4377127 3.8689413 0.05476629 -2.9915876 1.4930922 0.3837556 1.2916677 3.0046713 1.2056078 0.08652732 -1.031605 1.9581735 -1.7856909 -2.0370471 -6.538504 6.4708767 4.358127 5.9115014 -1.267262 -4.1131334 -1.4374566 0.6040774 1.7383735 -1.6795515 -3.3629725 -2.9397821 7.1965237 -1.1336588 -2.4293127 -1.7019244 1.3107594 1.4785532 2.853583 1.8587327 2.2703218 0.15530865 -0.3831272 -1.5088812 0.09247794 -5.213259 -4.2321625 -2.8262184 1.2814331 2.052 -0.03999034 -6.9838343 1.2036933 1.6927171 -1.8916216 -1.9543859 -3.7743459 0.15201436 4.4164157 -0.77218443 1.3659478 0.39973938 0.37524793 1.3499093 3.2871847 -0.47598124 -1.5562098 -0.73643184 4.672289 -5.843514 4.8984766 2.0215218 -2.9808023 2.138908 1.7443424 0.7731165 -6.289214 2.4717817 4.827023 3.389412 -0.9986178 -0.24209249 3.3500845 5.366392 -3.6813421 -1.2845172 -3.3601563 0.30573255 5.437521 -5.584017 -1.900248 0.7386147 -3.1816933 2.552643 3.964183 -0.6746117 -8.195181 2.9781914 -0.91450095 3.6087725 4.0075097 0.31124967 2.7510107 -4.552636 -4.968085 -0.2234966 -0.98192656 -1.3622057 5.667004 -3.3852212 6.6983542 5.1654243 -4.08266 -1.6504459 2.4023666 2.1582053 2.7333212 0.03611078 2.1065643 -1.0700258 3.2390864 3.8367362 -3.109548 -0.5088205 2.7687998 -0.57415396 -3.860845 -1.6585969 2.9787211 -2.2940953 -5.0000196 2.8413544 0.65908086 2.238185 0.89366114 -1.3208613 2.0155506 -0.99219716 -2.794077 -0.25910902 3.2672994 -2.3875089 0.79848564 -0.5986653 0.60883254 -1.8582112 2.2749374 3.0952725 0.08062953 0.19636247 -0.22378078 1.2515787 2.677312 3.1795676 -2.0331311 2.4512708 -0.18261212 -2.0628517 2.39313 0.46583077 -1.3373443 3.394034 1.6319058 -0.59111917 3.4970195 -3.177624 -3.3387454 1.2080945 -3.9788373 -1.133489 3.97862 -0.25755692 -0.03087772 -2.5760875 3.097823 6.143394 -1.3908262 -2.4399486 -0.8614242 1.982996 -1.4370892 0.16274354 -0.8764666 -0.9817135 0.23244658 -0.9375913 -1.1575661 -0.2671212 -0.37504312 -1.410527 2.2237952 -0.060792293 -1.4510311 0.8225311 -0.10579477 2.4083676 3.5068913 -0.8685533 -1.8545794 -0.22764555 -0.49506283 -2.759898 1.2645717 -2.3505816 -1.403889 -3.5280707 -2.8663096 2.0702407 -2.5715954 0.026495561 -1.9902802 1.2133099 0.04400099 1.8538722 1.1850921 -3.3631566 1.8020641 5.515771 5.3840394 -2.6719267 2.3675086 2.5145683 1.9270415 -0.1930004 -7.121242 -3.0274282 -5.505611 3.9050171 4.6205645 -2.51525 4.29918 -0.746736 2.984164 -1.5868264 1.7408342 1.2172006 5.5556655 -2.8569896 1.353309 -2.9106207 -0.42770988 -1.67278 1.8806752 5.40174	Methyl syringate is a benzoate ester obtained by the formal condensation of carboxy group of syringic acid with methanol. It has a role as a plant metabolite. It is a benzoate ester, a dimethoxybenzene and a member of phenols. It derives from a syringic acid.
439343	-0.38552126 3.58619 1.6810489 -2.025131 -2.248551 -7.6609287 0.062009953 -0.41573277 3.70639 1.963377 0.5028957 -1.7899538 -3.1900578 1.6575854 0.6531335 -0.5890522 3.2075148 -1.8738896 -8.370493 3.4828072 -1.6637557 -6.6262712 -3.9396806 -1.3426459 -3.1166668 1.5665221 0.69896036 2.6943622 -0.6195637 -1.9038596 0.16365127 -1.040972 1.6559407 3.7149627 5.579216 1.0735474 -1.9491946 3.850027 -0.11395377 0.9529642 -4.1430106 2.248369 1.1126541 -0.9618296 -1.3580188 0.2818467 -0.8748526 2.426088 -1.5622251 5.3386674 1.4642203 -1.3669126 2.2510388 0.21195255 3.3220928 3.2714956 -3.003265 4.258512 -1.117114 -1.1238695 2.6736362 -3.029231 0.6167459 4.56256 -2.6971102 -0.4899828 1.5516555 2.45154 -0.12078044 -2.195364 -0.42048666 2.1405995 -3.8883014 0.73876876 1.2109578 -2.4979486 -3.7826886 4.626343 0.11021777 2.1086745 -1.9687874 -2.9398577 -1.3803366 2.0718637 1.3159633 -2.090141 2.4331622 1.3659129 3.5488348 -0.9400347 0.9362628 -0.6123452 -1.535099 1.3693472 -0.714195 0.49555516 2.198459 2.0642085 -0.98149824 -1.080987 3.108666 -1.5065968 -5.0087385 0.013645142 3.7396617 1.7558912 -0.83046055 0.0046984255 -0.30877808 2.0339072 -2.4429374 1.80213 2.4856963 -1.536005 6.375711 -3.652826 -1.1226385 1.3525867 2.532985 3.8791652 2.0181553 1.2689066 -4.810989 -1.379071 1.9301715 -6.0108047 4.381923 3.6001484 -3.9686024 3.3474517 -0.73822516 1.8017977 -4.466266 4.389638 9.063614 1.8296069 2.7538378 -0.0059871376 7.9734235 3.9926093 -2.3070803 -0.06745219 1.052613 1.1073456 6.2625566 -5.1495056 -4.5411963 4.8603907 -3.5390766 0.60764414 2.2486784 1.1109949 -3.887018 1.1214244 0.3978414 2.9388037 6.9147725 3.1138275 5.7548013 -2.2505589 -5.7091956 -0.029161856 -2.4717956 -1.622214 0.11683497 -1.0152743 11.738703 2.4168952 -4.8432426 -0.7489322 2.8310635 4.0981007 2.8518505 -1.2548655 -2.1574514 0.35577983 5.1966977 4.232681 -2.1150823 -0.12366953 -4.0107627 -0.91353875 -6.4072056 0.74239296 1.3756777 -0.12444271 0.25557363 -1.3892508 0.89070874 -0.64558476 4.128689 2.7359834 1.2889222 1.4209766 0.97778815 2.0477598 4.2555676 0.44779512 0.8111789 0.37451506 -0.1787188 0.27466068 2.081968 5.911389 1.6296588 -0.42590427 1.6169922 0.9720332 1.9411665 3.797336 1.0198089 -0.46856433 -2.8802304 -3.2578611 0.6338789 1.3596543 -1.3775058 0.539273 2.9045155 -0.54017645 -0.8192054 -1.951596 -1.2916529 3.9155757 -1.8946797 -3.5852792 -2.897525 2.3817477 1.2231069 1.3248805 0.76062864 0.7538913 0.4170194 1.8209257 -1.5299524 -0.625658 2.5951545 0.6113892 -5.0942864 -2.8422935 -1.2469612 -0.70410126 -3.2178135 0.876377 2.2731004 -1.1783601 -0.7162411 -1.0102234 -1.4463525 -1.7530694 2.3787286 0.5638347 -3.2850711 3.0217338 2.470962 2.255024 0.570089 -3.7512147 -1.0655016 2.2292328 -3.6040318 -2.1118987 1.0091661 0.9930046 0.49886605 -1.8414612 2.923117 0.17608607 2.1126924 -1.92279 0.8030609 0.3123812 -0.5284867 2.195236 5.104918 5.3961816 -0.51382923 -0.59907323 0.16150561 1.9893407 -1.3982909 -1.4692322 0.4554364 0.21971603 2.6263614 -3.783457 -3.563182 -0.5233242 4.8859453 2.982892 3.0796344 -4.412186 8.1218605 -0.6882123 -1.2283171 -6.9890556 0.2642265 -2.2076283 5.3903923 2.2413313	D-fructofuranuronic acid is the furanose form of D-fructuronic acid. It derives from a D-fructofuranose. It is a conjugate acid of a D-fructofuranuronate.
10931	-0.62385875 0.21412185 -0.8322052 -1.3020265 -2.0785542 -2.201017 -0.74361193 0.23468469 -0.6043469 1.6767833 2.208074 -1.6257138 0.74890786 0.14277914 1.0816175 -0.7514863 0.8351501 -1.3151605 -2.8610666 -0.25232708 0.31658006 -1.8951068 -0.5455135 -3.0988023 -1.0476185 -0.76140296 1.2330912 3.897351 -0.6387989 -1.9753789 -0.48680437 -0.34079957 0.69578105 1.2723111 1.8525956 1.943643 -0.0312939 1.2588074 1.3490775 0.71575147 0.49572152 1.4187517 -0.43576604 -1.7121615 -1.1225044 0.64978987 -0.10838199 -0.04845172 0.27179554 1.3862187 1.8216273 -0.9250421 0.51499504 2.135346 1.1109533 0.4624285 -0.27584416 0.08809167 -0.07447511 -2.0531602 1.008866 -0.6073188 0.8624666 2.4615648 -2.6094458 1.2039907 1.3013328 0.109021425 1.1345335 -0.3864401 1.8604646 1.6375374 -3.283638 -0.028670024 -0.8391369 -0.87271667 -2.814887 1.1151785 1.252661 0.024208218 -1.6529326 -1.0559497 -1.3167573 1.7428281 1.3625548 -1.5137222 -1.7577798 -0.8746925 0.81850815 0.21072257 -0.63709396 -0.35198623 1.4358318 1.67238 -0.5388631 -0.023618601 1.2741003 -1.0820928 -0.28946796 -1.1553327 1.4418039 -1.3557752 -1.3768057 -1.1481149 -0.85220563 0.76032794 -1.2673646 -0.13760285 0.66080797 0.95836866 -0.37661237 -0.07730943 -2.7241676 -1.7203151 0.09578204 -1.6240089 -0.23686364 2.8771296 0.95466435 2.5155735 0.7873127 0.46189886 2.1151814 -0.11186963 0.36654836 -2.4134154 2.7167745 2.1631255 -1.3785101 1.1445576 0.47332606 0.5543393 -3.5557084 2.027958 2.009286 0.3435547 -0.56273746 0.5604729 5.1539736 2.4445693 -1.0073905 -0.26717222 -1.0779915 2.0750725 2.2756803 -5.368754 -1.4839906 0.9685782 -1.4217068 0.30941182 -1.5213289 -0.52968454 -2.7997308 1.6513007 1.9265909 -0.37959293 1.5593647 1.7144369 3.3825433 -1.8585947 -3.5452871 0.67558193 0.31929332 -2.099023 -0.015046537 -0.520438 2.018173 3.054426 -2.7287219 0.2691553 0.95207334 3.2133422 0.47828126 1.5468605 -1.2459775 -0.64314896 3.2872562 2.8885674 -1.3741637 -1.4781327 0.45661905 -1.0963521 -3.514306 0.21733171 1.1132375 0.77709466 -2.7109373 0.086147904 -0.22146568 -0.35988605 1.9369762 2.1644442 1.9431965 -0.45416588 0.6979574 0.48225057 3.1883547 -0.14901689 0.7671512 0.78492206 -0.48801032 0.8957174 0.14967827 2.04996 -0.83072436 -0.6549324 1.795929 -1.089881 0.96665734 0.32194808 -0.9669676 0.7375247 0.5688926 -1.5573492 2.5059576 0.11462357 0.018845826 -1.0656153 1.2473457 0.22317095 0.096355006 2.2821586 -2.3943844 1.302306 -1.8114398 1.6948909 -0.7416401 2.244594 -0.54996383 1.0652893 0.58991313 1.5409492 -1.754163 -1.2506778 0.44565827 -0.11251438 -0.46736395 -1.164911 -3.0380824 -1.7719377 -0.0020673424 1.5364115 -0.14119592 0.041940458 -0.361266 -0.19765607 0.016463831 0.2008057 -1.9503468 0.0784887 1.3182448 0.14360157 -0.45040223 0.64882433 -0.074602515 -0.87641627 1.2508397 -0.5729761 -0.011720665 -0.7547957 -0.7144367 -2.5715475 -1.0607177 -0.26552272 -1.0617591 1.7885047 1.4546881 0.80468905 1.0706191 -0.88001525 -0.8528855 -0.82634866 1.3998992 2.4860353 0.18524003 0.6780113 -0.9048064 0.7335996 0.0124616325 0.06058736 -3.5301547 2.6563725 -0.06441547 -0.42679986 0.26485074 -0.78423345 0.25980744 0.31462508 1.3623255 1.1789134 3.0588307 -0.4851668 1.245331 -0.48922235 -0.9847923 -2.7679875 0.17698522 0.23477681 1.8204522 1.1480485	3-methylbut-2-enoic acid is a methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3. It has a role as a plant metabolite. It is a monounsaturated fatty acid, a short-chain fatty acid, a methyl-branched fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 2-butenoic acid.
86289844	0.80682474 4.0600386 0.43387383 -3.3303618 0.2942875 -8.153097 -0.69769144 2.3541496 1.6115341 2.920326 0.79017776 -4.9364343 -3.979858 2.4216719 0.82244223 -0.22167782 2.255125 -0.892344 -12.856676 4.897276 -5.409635 -9.047812 -3.3246803 -7.120815 -4.9529233 2.9692082 1.0936508 7.0888166 -1.8657634 -4.374971 0.9104338 -2.3924928 -0.1564899 5.9608417 8.982375 3.5550492 -3.2364762 9.290988 -2.539182 2.5971587 -6.23185 -0.66880625 0.36464015 0.04737015 -5.080281 -0.5257087 -0.5706208 2.343957 0.21555659 9.871313 4.5860085 -0.24434155 5.1961446 1.0069871 6.0305305 -1.3604765 0.18724228 3.6026306 -0.5475717 -1.8677175 0.71693265 -6.8380623 2.2401187 8.311161 -0.22775435 -0.99007624 2.0375643 0.96306455 1.316993 -3.4486263 0.61126375 2.580764 -6.297126 4.7030816 -0.70406646 -1.9188794 -6.3416543 6.7812667 1.0450037 3.191677 -8.065226 -3.8736222 -0.105842814 3.6920793 3.478649 -3.922295 3.6249256 1.7555904 8.388883 -3.142422 -0.35449478 2.034903 1.7631934 0.43705595 -0.81651014 -0.542048 1.7525737 -1.2052484 1.6192169 -0.026625313 5.3395805 0.6777866 -6.093465 -3.0664907 1.4747086 3.7079577 -2.9208565 0.4027927 -0.058448292 6.488736 -5.5928144 1.7730489 -2.029758 -0.65329045 5.873328 -4.4491158 -1.3451984 4.1879687 5.3044653 5.3417306 6.1257796 2.777754 -7.1601276 -2.2719047 2.6932862 -11.7416525 8.650303 6.874108 -6.3194346 3.993334 4.668438 -1.1817887 -7.833097 6.950487 9.493213 0.11666511 2.7546623 1.2306993 10.981106 4.439291 -5.860169 -0.133902 -0.4871827 4.0234294 10.8189745 -8.113785 -4.913096 9.922968 -7.2789736 2.197726 4.102937 1.3919675 -6.4440556 1.8862834 -2.396572 3.549621 9.811006 7.7987757 11.470909 -2.6262436 -11.135194 0.8329815 -4.866166 -3.1970296 2.9206202 -1.2777293 12.568444 6.368276 -5.924498 2.4321716 4.1891203 7.760469 2.2915406 -0.4505034 -2.1011477 -0.29859567 10.679615 7.204473 -5.8087296 -6.117881 -1.4860363 0.07912694 -7.174117 1.2908524 4.0137672 1.2130638 -1.759325 -2.106298 3.4989815 3.777717 5.046073 8.175468 0.029060133 0.3461165 0.18202011 3.4410095 2.0382128 3.1334739 3.0886981 1.4300616 -3.0051455 -0.050883792 3.852652 6.8197393 2.9863634 -3.266053 -0.5660368 -0.47464544 0.24786432 3.7135184 1.1027544 -1.0439967 -1.8831384 -5.1854386 -0.98302066 2.7530284 -3.0683055 -1.589051 3.7614086 -3.7067876 -1.9070213 2.3951323 -1.918285 5.340801 -9.496828 -2.4681556 -5.8759127 2.8927436 -1.2157549 3.410539 1.2850856 1.7469058 -0.9951979 -1.7783911 -0.13419314 0.2992136 8.734798 0.42665496 -6.6832643 -3.3888485 -1.2130878 -1.3000562 0.32115522 -0.80171144 5.9667645 1.0058022 0.50024307 -2.3986092 -2.8258889 -0.10767847 5.4250526 1.5866684 -2.4680715 3.5376666 1.4641875 1.1964796 4.746134 -7.744173 -4.059198 0.424817 -2.4847953 -4.4614406 -0.035316344 -2.1182024 2.5787172 -0.88503003 3.1405733 -2.3612196 6.0394497 -2.1246727 -1.7726601 -0.7130276 1.0682797 0.27022195 7.0287876 7.487665 -2.4247522 -5.3263435 2.5188677 -0.25371176 -2.9057744 -1.8698244 1.2823006 -0.4552768 5.5125237 -3.5156643 -2.1702557 -1.8606678 6.8784475 1.6167443 3.5789392 -2.6614015 9.608933 -2.4859042 1.0724114 -10.348505 1.0190939 -1.4381609 4.291477 4.713484	Bhos#10 is an omega-hydroxy fatty acid ascaroside that is oscr#10 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#10 and a (3R)-3,9-dihydroxynonanoic acid. It is a conjugate acid of a bhos#10(1-).
25246220	2.675228 12.3561125 1.4185554 0.5874852 1.6834953 -19.510582 0.25556552 6.6433244 12.609989 3.599395 4.4443617 -7.331204 -6.768323 12.916117 2.625615 -2.7438095 4.65961 -2.3162932 -23.10194 11.511085 -10.260953 -13.578935 -12.336911 -4.8916397 -10.972805 1.1148516 -0.9644578 9.017402 -1.3523167 -7.58024 0.3460787 -1.6963217 4.2074814 8.428117 16.953287 1.6564211 1.1482288 7.9783216 -1.9201078 -2.0831094 -10.583949 4.998519 -0.78481317 -3.365307 -6.9689183 0.8174794 4.3782945 2.5056138 -2.161595 9.123717 13.667712 -4.278868 7.834612 3.5595174 11.903186 -3.3457801 -3.587611 0.7244543 -8.05558 -2.6341052 3.9122338 -5.677614 2.6605487 6.5518284 -4.3706794 0.3723479 3.8649523 4.4222445 3.6224852 -6.772641 2.1175046 5.3361263 -10.175988 4.940078 0.51299196 -3.2248046 -15.700179 11.016546 2.4873884 3.7014391 -5.5118546 -10.530968 -1.3431212 1.555284 -0.6930291 -2.271791 11.520083 4.8591876 8.703211 -6.080416 -1.5706202 -2.6034095 2.1457825 1.2226034 -6.81657 -0.58184093 10.229454 -0.91732585 2.2571547 -2.7641828 6.3461356 2.593187 -13.603679 -1.9855212 7.3762207 0.37738186 2.1200533 -2.4319572 2.6616495 9.550309 -9.794299 -1.6150951 0.2710123 -1.09741 16.798859 -3.979515 -2.4811954 -0.46861598 12.03659 6.6756234 11.893054 -0.5187775 -17.91038 -3.6980534 7.983186 -18.068819 17.356506 11.092622 -5.4515166 11.875775 2.6533494 3.386318 -13.810265 12.125055 22.3439 3.812063 10.989673 -0.8432257 13.842624 14.554524 -0.5349227 -2.3349717 2.7044106 6.010043 21.18891 -5.981836 -3.6469712 18.692919 -12.193428 1.1795039 11.38747 3.8179083 -16.598871 -1.3127214 -0.14210129 5.8325233 16.733683 10.613517 14.224607 -6.847748 -11.9401865 1.4880563 -14.603422 -3.1230748 4.829237 -7.985416 25.3479 6.4517817 -12.491434 -2.9116669 8.210294 9.47268 9.035652 -5.784516 -1.539633 -2.3497455 13.931203 7.185175 3.7835834 3.4939055 -6.7615004 1.6471102 -9.476324 -1.894859 3.751726 -4.573325 3.0750432 -6.003271 1.6206398 -4.6345577 9.3635025 6.7310405 3.8248084 2.1874661 -4.500252 6.7656655 3.846201 -2.2544158 -4.1407776 0.107914835 -4.316628 -5.524688 6.7973776 13.123096 8.119537 4.7012806 0.21583284 -2.7611809 5.297778 9.818689 3.4593618 -1.4227657 -6.362513 1.8105564 -4.194431 6.2754235 0.30031052 3.1089783 5.8008437 -5.026317 -3.1892996 -9.280497 -4.175176 4.6686015 -5.142847 -10.667192 -6.5094657 -1.9842405 3.0064094 -3.2883282 1.0633785 5.615614 2.4123933 2.9083052 -3.6745253 -1.924748 11.435624 -1.1227913 -7.359157 -5.156617 0.71334636 -5.7529025 -5.1684422 -2.6599667 9.654531 -0.09536991 2.8720536 -3.609869 -1.4110101 -2.629187 6.47738 4.9297867 -0.7708187 3.6178126 3.1243718 10.005907 -0.017932221 -14.876293 -5.704227 1.9382375 -5.021099 -3.1022491 -0.071224906 0.009928316 1.4601245 -5.1000414 3.3508058 1.9134285 5.253288 -0.8696976 2.0877483 2.9137542 4.054235 -2.4735506 16.043812 11.101835 2.6140947 -9.460628 2.0178876 5.4669237 3.0241263 -8.569361 -5.2439184 0.81437445 8.06092 -10.222244 -4.641883 -8.218899 8.135467 1.0165787 3.0899224 -4.2954736 16.548561 -5.139621 3.8309736 -10.968552 -5.0930696 -1.669232 4.847173 6.2187214	UDP-beta-L-arabinopyranose(2-) is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinopyranose. It is a conjugate base of an UDP-beta-L-arabinopyranose.
5215	-2.4537284 5.1607537 -3.3512113 -2.8737109 4.178428 -7.326464 -7.781144 4.0099325 -2.7063465 3.8022754 5.7214293 -5.773924 0.33541447 4.85257 4.6692576 -3.0938323 -0.27766526 0.20167202 -9.446259 3.905615 -6.4099016 -1.273221 -1.3350884 -3.6780243 -0.72786057 -1.0877669 -1.0561055 4.472756 -3.4491475 -4.237676 -0.8282159 0.2545621 2.0900435 4.7456446 0.14246644 4.6925836 2.464348 2.7756443 1.5423548 -1.7084681 -1.3259202 2.096764 1.8612568 -0.0898583 -4.9323177 -3.044755 7.361466 -4.079757 -1.9777658 3.8396769 4.759178 1.768279 4.80821 2.6314652 -1.7153342 0.22814138 -3.1019788 -2.439181 -4.969759 -2.4866536 1.9014633 -0.076413535 1.3505311 -0.48448208 -4.304794 1.529676 -0.24185088 1.2816955 -1.4205217 3.7339504 1.0109203 0.4861647 -3.0168993 0.0049906746 -2.9936254 0.88702285 -5.218256 5.289352 6.0505157 7.684917 2.4278119 -2.787893 1.9981376 1.705718 -3.0501113 -0.17429881 -0.47040084 -0.6534892 5.876129 -1.8278582 -2.8903186 -6.4105725 -1.664768 1.6660466 0.26482373 0.93515104 2.187712 -1.5892555 -5.3092966 0.8364643 -4.838648 -1.2002895 -4.809277 -0.640309 3.313976 -0.15759192 0.09587264 -3.8689396 1.7461514 2.4435737 -7.1045113 -2.9447608 -2.7820058 -3.957225 5.5978584 -1.7683042 4.5419216 3.1409276 0.5311825 6.705421 3.120482 -3.1089902 -6.3465323 -2.8761525 7.847594 -2.762795 8.289821 2.1738648 0.641209 2.702824 4.863368 0.7698458 -4.388484 3.5694492 5.16326 0.90738094 -0.8940582 -5.7117157 1.9673197 4.987747 -0.6964964 -0.85399675 0.6121814 2.7684782 8.010665 -4.5929146 -3.1539176 3.5232484 -7.244575 0.16763964 9.602184 -4.9446197 -6.3336463 0.006374769 -1.8019959 -1.3706805 2.7122192 -0.5615366 1.7771367 -5.708078 1.1584681 -1.9253281 -6.7193975 -0.11208187 4.3659725 -4.017189 8.43415 2.5460968 -2.0860198 -3.72402 0.8386772 -3.9308689 6.8144064 -1.3046285 3.3528488 -2.4820325 3.441843 -0.68496686 -2.4351032 -0.38981655 4.888404 1.2418889 -1.4718692 -1.7985992 4.7361813 2.658729 -3.8819072 2.157361 -0.9522684 -0.8386588 9.623838 -1.2714508 -0.09524192 -1.290143 -3.8653545 -3.085176 1.0425012 -1.3122463 -0.1742689 -2.9703426 0.84795004 -10.267264 3.1087396 4.2945147 0.42095584 4.4431977 0.61350757 -1.5196422 8.126206 4.5446777 -2.3402104 7.470171 2.6207898 5.84371 3.4908988 4.0658393 -0.9066554 2.992361 -3.4448485 -2.3004866 0.8149331 -11.426079 -7.4148455 -1.5702511 -4.2847815 -0.7155263 5.9027967 -2.896359 3.7620745 -2.2108955 -1.3837944 9.359146 1.4368546 -1.9472375 -1.2627517 2.8800852 0.019173816 0.17292023 1.8365479 -0.45108315 0.83950025 -4.6695204 -3.1628063 0.08878088 -1.4248648 -1.3223491 5.7432294 -2.0116549 -3.1086273 0.64865947 1.4170845 4.6200733 5.7058063 -1.2076492 -5.459316 0.7470692 2.6336777 -3.9659023 -0.13587797 -4.636584 -0.37504202 -1.6982057 -3.1728616 5.6053185 -3.4452593 -2.2192585 -2.3180616 3.383594 0.07456332 5.601372 1.2602602 -0.15116522 2.6918983 6.3007693 10.284283 -5.5610757 3.8442335 2.3659272 1.5522549 -0.14416625 -4.4824877 -6.06351 -1.3200941 6.781012 4.931401 -4.283721 5.2109685 -1.589947 2.8015926 -3.1969686 4.9340158 -0.23008546 3.8801687 -2.9662218 0.4886044 -3.2212114 0.4037947 2.8497636 0.63426757 1.402784	Sulfadiazine is a sulfonamide consisting of pyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antimicrobial agent, an antiinfective agent, a coccidiostat, an antiprotozoal drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide. It is a conjugate acid of a sulfadiazinate.
122198249	5.5813107 9.21475 2.3043349 -6.739643 -3.2290628 -8.297188 -6.4434924 1.6214436 -11.1506815 8.906514 14.681262 -7.1677938 5.380272 3.9252446 2.748342 -5.226132 5.4727874 6.5078387 -13.761081 4.469421 -3.425249 -3.1721776 -1.1201031 -10.145716 -6.8579054 7.196504 4.6499605 14.723229 -5.81035 -7.0038614 -2.0940769 -6.984524 -4.6297297 5.4397416 15.179734 8.169125 -0.18602496 8.996016 -0.09928936 7.038552 1.6901664 -9.551126 -1.062644 -0.7926037 -8.913183 3.4044526 -0.64549243 1.0827483 -3.814349 2.9105208 9.407999 6.264688 7.3191247 6.6066546 2.7648692 -5.176013 -2.326081 1.1081264 0.9775606 -5.146369 0.88041174 -9.446743 -2.4430525 11.415009 3.5292997 -0.38125575 3.0021656 0.39013702 6.459497 -12.23842 6.617212 -1.1157835 -6.0126057 1.2620865 -1.7122957 3.0903544 -5.9460444 8.915389 3.4114716 3.7446847 -4.0974407 -0.23246391 2.1439204 11.538511 2.5712845 -1.1222181 -3.2869534 -0.25938395 10.20491 -7.570155 3.3427181 3.8577006 8.632832 -2.910923 -3.3846626 0.5445313 -0.9090436 0.96812063 0.7972057 3.5599272 5.2063065 0.41388834 -6.472394 -2.129532 -8.223915 6.7071347 -1.8980536 0.3957293 5.6008086 8.398151 -6.6759906 0.27513435 -13.130545 -5.699539 -0.9056702 2.8674126 -8.230572 6.949781 6.8107643 10.175455 15.995612 -0.6211664 3.6699893 1.6201555 10.189957 -21.114643 10.4175005 14.24357 -5.6228843 10.5546 10.69139 -8.262647 -4.7152905 2.2124515 8.514287 -5.916731 3.6942928 0.4261064 13.230022 4.1685514 -3.3951118 0.4981337 4.8705153 6.41655 10.064879 -15.846525 -4.0518627 9.6909485 -7.2560363 -1.977966 -1.5442669 -2.2117918 -11.18734 2.2257447 -1.4391803 1.2448941 -0.86443007 10.086666 15.288698 -2.4986472 -12.120899 8.268661 -0.38708097 -6.309649 9.880032 0.47905648 2.4267662 11.493748 -3.7019563 6.076115 -0.56896764 9.580466 -1.8574097 4.260251 -1.383928 3.043313 14.196373 3.8224375 -6.2923594 -5.904891 2.6018362 3.4226966 -7.138724 -1.005053 7.276014 2.8476138 -6.416178 -1.7450452 4.840882 8.124106 3.8714933 12.900867 1.9217372 -3.3753123 2.677327 7.758834 8.208561 4.064212 7.1729546 2.0604174 0.10063091 2.3964696 2.9197235 -0.17533678 5.118325 -5.5793715 1.1967213 -6.5845795 4.410004 -3.553652 -3.5239131 2.942819 7.6597548 -10.244321 4.8094673 -4.44339 0.69310594 -8.283466 6.398317 -3.9389467 -3.0811038 9.955877 -5.7425156 4.445361 -17.0849 4.4249153 -8.781648 -0.87155885 -5.4264207 6.4693146 6.063744 2.378788 -0.256689 -6.0932465 4.5128465 -1.3472866 10.350157 -5.170836 -8.797764 -8.652011 -2.7561777 -2.0022044 1.4452255 -4.74039 0.030912012 6.175598 -3.230752 0.07619167 -4.6244345 11.812177 10.012071 3.0949216 -1.3562524 2.5124204 4.4880066 -5.872526 11.053682 -1.4779907 -10.302913 -6.124524 6.110016 -6.4924593 -3.6891356 -4.4164495 2.703956 3.4098558 9.328697 -3.7047188 9.703871 -3.3506536 -6.793546 -1.8630778 1.3011764 3.5273716 -1.3283793 13.720545 0.57621753 2.9346516 7.337565 -6.095825 -8.480977 7.514726 -5.244715 2.0449603 8.949469 8.255963 1.0272926 -4.132755 8.594646 7.5800695 6.5830965 2.983896 5.148523 -1.7019347 3.1051624 -0.7648566 1.4083099 2.522309 3.4520855 1.9292625	(7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate is a docosanoid anion that is the conjugate base of 17-HPDoPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid.
53356689	-0.1366279 0.99862856 -1.3484181 -0.33227032 -3.198808 -0.34411538 1.4142132 0.7892549 -0.7157409 1.2860198 1.76602 -1.1466787 1.4502298 -1.3462015 0.45371366 -1.7773948 -0.3403738 -1.4596729 -2.8923657 2.0814629 -2.2406015 -1.0803496 -0.83444834 -1.1303304 -2.491068 -0.39203203 -0.2505452 1.3925767 -0.29997593 -3.437281 -2.2038624 -0.9663425 0.55676305 2.168876 1.2606232 0.38792378 -0.5388187 0.6737591 1.8808595 1.097976 -1.6345973 0.8800826 0.0690005 -0.028025292 -1.5058923 0.29314208 1.5970241 -1.2216123 -2.0973327 0.11463051 2.6708577 -0.4663517 0.7343242 1.5319523 2.5214698 1.079981 -0.80225337 -1.0784482 -1.0690453 0.09378429 0.7483464 0.054631762 -0.20407441 0.92604214 -2.100228 2.1736057 1.4552084 -0.31282383 0.73923635 0.0631456 0.77073073 1.5181208 -1.7306092 -0.26782262 -1.4528581 -0.11788985 -2.3119433 0.2885207 0.14109498 1.5605845 -1.5524868 -2.211994 -0.6097857 1.2257069 0.21903317 -0.9295782 -0.9316009 0.77057266 1.2612555 -0.04313098 -0.22202244 -0.21608455 -0.44932 0.92237675 -0.7772131 0.80745554 2.3428998 -2.807249 -0.58728766 -0.1273461 1.3495988 -0.26754948 -0.95670986 -1.1986263 0.16350529 -0.86467034 0.53410125 -1.1674577 -1.1309005 1.5185517 -1.0508041 0.6807154 -1.1395061 0.6190932 -0.22480723 1.203082 0.25500008 -0.5834794 0.730603 0.06620924 -0.23383589 -1.2264766 -1.4936017 -0.96698093 -0.32099003 -1.4937118 1.6447924 2.2091157 0.4665032 0.48915204 1.6291312 -1.4271544 -2.262406 1.5043212 0.8151022 0.10944212 1.3327737 -1.283078 2.6621892 0.3681711 0.1281986 0.7836294 -0.6562876 1.3405234 3.5692177 -1.0635362 -1.609557 2.2882066 0.11301212 -0.20059977 1.1156169 -0.47475785 -0.3140887 -0.6581435 -0.0106613785 0.8698702 1.8853227 0.8150356 0.37151787 -0.7221419 -1.8969008 0.16870221 -1.5770279 0.97437763 0.52733344 -3.7860181 3.6162796 1.8399007 -2.2625146 1.0346974 0.482408 0.4521337 0.6417753 0.7184256 1.1228474 -0.38855284 2.0016055 0.74852395 0.45740035 -1.1865104 0.83194077 0.42130318 -1.2689893 0.17266318 -0.31280756 1.4042394 -2.256183 1.6353405 0.17575723 0.39263994 2.370842 2.4080193 1.4099836 0.036414765 -0.74496114 0.43476132 1.8657889 0.4986 0.6288137 -0.6692178 -1.6551442 -1.3247933 1.5066651 2.4162614 0.5067316 -0.23538536 0.3446809 -0.47380447 0.036601722 1.8747351 -0.7802254 0.69751513 1.0318043 -0.114711665 2.6659236 0.17185524 -2.028682 0.91405237 1.1853021 2.3379748 1.7065039 -1.6987646 -0.24254984 0.717682 -3.0799568 0.10309468 0.23731592 -0.8683208 -0.671168 0.081394404 1.0024962 2.032165 -0.12364115 -0.017291084 0.454203 0.44908217 -0.18966717 0.22207177 -0.6469708 0.16897988 1.3625879 -2.5656095 -1.1414709 0.020785391 -0.76597786 -1.5196645 1.6193742 -0.05338148 -1.651896 -0.41038686 0.8907862 0.13167289 1.7790606 1.3742706 -0.43737328 1.3658924 0.30185127 -1.3208098 0.0625927 -0.9038726 0.34481072 -0.42047876 -1.2040792 -0.26886025 -0.1127651 -0.857057 -0.77203345 0.10337785 1.7416425 -0.47142428 -1.4614927 0.63155067 1.5225616 2.1358006 2.2122219 -1.7920911 0.9266808 0.51689094 0.21473864 -0.818579 -0.72822726 -1.6039386 -1.5429688 0.3903044 2.6314452 -1.6723683 -0.1285851 0.6885317 0.1180043 0.6659846 2.429351 -1.2278606 1.593735 -1.5979402 1.723516 -0.22489588 0.04518605 0.4756592 1.4343091 0.12360187	Nitrosoperoxycarbonate(1-) is a carbon oxoanion that results from the removal of a proton from nitrosoperoxycarbonic acid. It is formed in vivo by nucleophilic reaction of peroxynitrite with carbon dioxide, and is an important reactive species in inflammation processes. It is a conjugate base of a nitrosoperoxycarbonic acid.
7257940	1.2321537 1.2053694 1.1763798 -2.3461902 -3.3374794 -4.3681436 -0.41691434 1.0880932 -1.0958347 2.5567746 3.4979568 -1.3485099 1.0696579 -1.9033517 -0.21376199 -2.6239517 -0.05742258 -0.74599725 -1.8607119 0.7244333 -1.8429013 -3.3686779 -2.05393 -3.5703602 -2.0407157 0.53611743 2.788041 4.3440237 -1.4498742 -2.918792 -2.482219 -2.8629456 0.57094955 1.8167064 2.530805 1.3966808 0.021042196 1.8145161 1.3309387 3.8638134 -0.93797296 0.59128565 0.6720283 -0.6775747 -0.9841271 1.2137113 -0.2506131 -0.4772964 -1.4693369 -0.13166052 4.2131157 -0.7802149 1.3559021 2.8901265 2.1510034 0.64018977 0.19388263 -0.74747276 -0.6632339 -0.8439486 1.3177111 -0.3045376 -0.54444236 1.2912601 -1.8609251 2.0656564 1.9529189 0.0913389 2.2799876 -1.2984983 2.5683036 2.327002 -4.3296804 -1.4444907 -2.7405398 -1.9343816 -3.822828 0.004945278 0.14511977 0.7223458 -2.2462637 -3.0528274 -1.579247 0.8357128 1.8217374 -1.4769851 -2.2489269 1.1246101 -0.13134462 1.1611605 -0.50105745 1.1428267 0.10536525 2.5024307 -1.9326448 0.39688453 2.1915443 -1.5034897 -1.4928243 -1.087818 2.6033225 -1.802403 -1.6086015 -1.856366 -2.2675292 0.016114596 -1.37501 -1.9884062 0.63229644 1.8860168 -0.075171836 -0.15715314 -2.621439 -0.5619755 1.4801086 -0.31158254 0.79228944 1.129624 1.5216819 1.8483908 2.0707421 -1.6626635 0.7093494 -1.220087 0.116594896 -2.577177 3.3550572 2.499916 -0.15521912 0.8252 1.3516417 -0.35611683 -3.831046 2.459221 1.647232 1.1057442 0.44235432 -0.5212784 5.1202526 1.2305928 0.27452874 -0.11372074 -0.94251865 3.0857008 3.0320582 -5.2564926 -0.4028233 1.8017825 0.87618536 -0.06808912 -1.5572805 0.47735012 -2.2901297 -0.6017207 2.0221863 -0.3597006 2.1545012 1.0137242 2.5563858 -0.74253166 -4.641403 1.8186896 0.621027 -2.617119 0.34201264 -3.1429791 2.5382252 3.1766384 -3.7804382 0.73100173 0.041907325 2.8562925 0.5968241 1.5661923 -0.39267614 -1.0303361 2.4256773 3.2390964 0.91486454 -2.5668774 2.0876453 -0.41345555 -3.3465846 0.48787838 -0.48455906 -1.0463748 -3.7516336 1.2672145 0.36790723 0.9186647 2.9400892 3.5367794 1.6696452 0.13356142 -1.8520062 0.8754153 3.5446591 0.15100986 0.3191344 -0.2629821 -2.76042 0.2416462 0.62311125 3.4620001 -1.1581932 -1.4292755 2.7366834 0.1841042 2.0913515 1.5472368 -1.0672612 -0.14331464 0.58523995 -1.0637144 3.245651 -0.78420484 -1.9361842 -2.3592093 1.4708049 1.5674834 0.9701016 2.388012 -3.2308376 1.5799512 -3.2144904 1.0152144 0.62966025 1.5192311 -1.6803284 0.96961915 0.20813042 1.9783914 -2.137185 -1.2166058 1.3089012 -0.44385663 0.84496516 -2.5629237 -2.072196 -0.91738105 1.6902308 0.9163803 -1.1046739 -1.1920629 0.807477 -1.1837919 0.05616659 1.7347714 -1.7462437 -0.20501328 2.3422954 0.9494642 -1.0047973 0.8897316 -0.5812715 0.04596354 1.6908541 -1.0503969 0.67804503 -1.6982846 0.6617975 -3.043986 -0.10937803 -1.2406839 -1.1552949 1.8571098 0.48458838 1.1173011 2.093632 -1.7242658 -1.0915344 0.28541535 3.5633845 3.9110818 0.41330272 0.2162842 1.1972411 -0.01959838 -1.3640977 -0.13660598 -3.085369 2.188901 -1.0603669 -1.5679611 0.54664606 -0.4874396 0.57720256 0.025298178 0.3902235 0.75472134 5.580397 0.7330155 0.94323635 -0.9660312 -0.7301547 -2.796306 -0.09338518 0.4671191 3.4063501 1.3714489	Mesaconate(2-) is a dicarboxylic acid dianion that is the conjugate base of mesaconic acid. It has a role as a human metabolite and a plant metabolite. It derives from a fumarate(2-). It is a conjugate base of a mesaconic acid.
129659	-2.341241 2.5516808 -1.4850147 -0.9800832 1.0628006 -7.6805215 -4.0492945 3.510678 -0.34619233 1.6865373 5.340286 -5.892629 -0.77595127 7.09223 4.844518 -3.265703 1.2382339 -0.19101888 -9.28854 4.348188 -5.529987 -3.4093971 -0.084142834 -4.55553 0.7004345 -1.5395716 -1.6768969 5.37903 -4.351116 -2.3061843 -1.7393124 -0.81891716 2.3582351 3.6431916 0.060244545 3.8973513 0.3141835 3.2041779 -0.23892006 -0.997137 -0.9272508 2.0440936 1.5371891 -2.3805947 -0.9159401 -2.0624053 6.5134087 -3.0273793 -0.8076126 5.163126 4.49806 1.7035084 3.9868913 3.2755039 -1.6566818 1.3302951 -5.2351193 -2.856818 -2.9707203 -0.5570377 -0.69041973 -0.8030165 -1.7484944 -0.03360105 -2.9019012 1.3653054 0.7225444 0.6633378 1.0589213 1.9690818 2.0752223 -0.9172977 0.6412754 1.4821031 -2.4628026 -2.9318833 -5.8874245 7.985164 5.3525887 5.9778633 2.179819 -3.7615461 1.228979 -0.1293104 -0.44879502 -1.1206114 -1.4886236 0.31523287 6.09285 -2.0872738 -0.9272009 -4.951129 -2.2515686 1.2167723 1.368031 -0.1840873 3.2571242 -1.3323969 -3.5439088 1.3331032 -4.69905 -2.5109441 -5.106539 -0.3034242 2.6425905 1.5044429 -0.63767314 -4.6143394 2.3249595 0.6284244 -6.3571553 -1.2504761 -0.9155977 -1.466685 4.668746 -1.5964028 1.7479423 0.6571441 0.54322094 6.512482 3.384985 0.04042741 -4.677244 -4.7542205 6.1021247 -4.5267544 4.815561 3.2739456 -1.5954151 1.7278075 3.0371392 0.31274295 -3.5351028 2.359487 5.172383 2.8885107 0.7261932 -3.8565583 0.58135545 4.6879625 -2.8001325 -0.9531067 -0.55246216 2.8576999 9.536906 -2.6445231 -1.5863607 2.0985062 -3.606913 -0.5837814 7.196368 -4.080346 -5.2932954 -0.19434015 -1.8100531 1.145009 3.0926597 -0.46817142 1.2776332 -4.217697 -0.48476756 -0.08464061 -3.464076 -0.71008694 5.467044 -2.1904328 7.301475 2.4741523 -3.6303296 -3.1693103 2.7082357 1.513478 4.810997 -1.4731622 1.1917137 -0.9258167 5.1809573 1.1181415 -3.0505357 0.9862386 3.1007001 2.1388755 -5.46727 -0.59041053 2.434056 1.7934055 -3.7829263 1.8079295 -0.035647653 0.05993451 5.784489 -0.28810838 1.2582018 1.1179407 -3.55385 -3.001963 3.8967175 0.37641245 -2.3407636 -1.5967627 -1.3592554 -8.024553 2.8331146 3.7141013 0.7039236 2.096749 -1.0253794 -0.9957464 4.0908213 3.6631362 -2.8749354 3.2342277 -0.04934802 1.1577336 3.3591924 2.0791981 -0.9878672 1.6572292 -2.4552815 -2.8666065 -0.3292068 -5.8194356 -6.5168996 -2.1252408 -3.6335883 -1.5909476 4.7398553 0.4548087 2.6517284 -1.932085 2.1781607 8.7429695 2.5432117 -1.0536325 -3.161122 -1.0493034 0.65783066 1.6570191 -2.2794783 -1.9036392 0.8147168 -4.2957478 -3.1605415 -0.15944457 -0.5612378 -0.88958 4.857039 -1.3682648 -4.493505 0.48533124 0.45183346 4.6903396 3.7695575 -0.62746143 -4.738808 -0.14564829 2.3315349 -3.432218 0.28799897 -4.952741 -0.16670802 -2.692075 -1.3145684 3.9387133 -4.683185 -2.3184104 -1.9795961 1.0668312 -0.004317384 4.661523 2.5034323 -2.867006 -0.29524165 7.6028895 9.42357 -1.354862 2.4945292 2.2993917 2.5507474 -1.4625138 -6.829845 -5.4268055 -3.6673098 6.848612 4.9988713 -3.7057874 3.5159037 -1.1602913 6.86562 1.6810279 2.9601083 -1.0419258 6.755566 -2.2256198 1.3229164 -2.7984886 0.05773384 -0.8810023 2.6711936 2.9605086	Umbelliferone sulfate is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a mouse metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone. It is a conjugate acid of an umbelliferone sulfate(1-).
25031915	-2.5548866 6.1653104 -2.053668 -4.406932 1.60004 -9.024425 -10.393576 3.3268821 -2.9130533 3.4614906 11.109161 -10.50522 1.9411638 11.310357 8.000367 -1.819735 5.1916413 0.5752665 -15.404504 8.658051 -6.6938567 -3.8728907 -1.3789885 -9.268355 -2.1415586 -0.043760143 -2.275544 12.898783 -3.816386 -7.2204714 1.7952895 -1.8490216 5.4602437 6.6472125 0.87579024 5.3493643 2.057346 6.317338 1.4857953 -0.77887046 -4.27536 6.4618273 2.205677 -7.869301 1.2883387 -6.603824 10.130554 -6.578511 -0.7059015 5.2532277 10.21714 -2.7176967 5.194693 5.3182464 -0.86148995 -0.12008961 -4.762167 -3.7809148 -7.47718 -1.4362377 -1.7509047 -0.9617459 -3.092362 6.522614 -2.532021 -0.13699031 -0.044632684 -0.6835691 -0.05891633 5.1994524 0.21654345 1.8794215 -4.2316823 2.172851 -4.2416983 -0.3099332 -7.4518633 12.102246 10.334621 12.933792 0.9861014 -5.6632967 1.0149004 2.3783052 -0.9531745 -3.113114 -0.6869073 -4.3533773 14.032756 -2.5120554 -3.690272 -8.847697 -1.9973966 2.496381 3.4025102 2.8303046 2.1891418 -1.8364469 -7.2446995 0.5510354 -2.504912 -7.211329 -8.481982 -3.3995783 4.7358947 2.3031347 1.4259617 -12.025153 1.3182774 5.2240777 -3.9993346 -3.7521899 -6.9272246 -0.9780065 11.793008 -5.156232 4.6653304 1.5954906 2.5999079 8.240733 4.6548033 -2.1794202 -8.419588 -1.5326233 13.25906 -11.767764 10.853933 8.478594 -1.3790234 3.1943073 6.704271 1.1596538 -12.941883 4.6305513 11.431986 6.2429013 -3.2570012 -7.141144 4.1189814 8.795043 -4.3330116 -2.1198041 -1.2825708 5.6103864 11.279777 -11.232213 -3.245114 2.8377357 -8.224134 3.5489147 10.606783 -3.5509446 -16.807806 3.4646342 -0.75736296 1.7210898 6.9960856 0.75927705 3.2977853 -10.943129 -3.9524126 -2.6460238 -7.9129434 -2.9377735 8.418101 -6.3153563 13.793578 7.6968675 -6.0942316 -5.8791275 0.16649409 -2.1351416 9.353349 -2.411315 5.6997986 -4.686821 3.887864 1.0847096 -8.032599 0.47355014 7.213741 -0.33302882 -6.8992233 -2.73679 7.4031835 -0.5596778 -9.344724 5.159169 -2.5269248 1.3955094 10.509533 -4.2283697 -0.1687983 -3.4634554 -6.176381 -2.6629915 4.6542635 -2.3816156 -0.37456948 -1.9473419 2.4458573 -9.801978 4.0184746 5.604935 0.34737706 2.5765696 -0.36469394 -1.1181026 8.46633 5.786238 -3.960973 8.532772 2.0462809 1.2660923 8.863899 3.8880484 -3.6584344 5.649499 -0.6486459 -1.1045097 7.2171435 -14.114139 -11.602895 -4.741769 -10.35552 -1.9125684 10.217875 -3.6544993 2.135572 -2.9163952 0.82168967 14.053856 1.7136424 -5.3729424 -3.130167 3.725577 -1.6624267 1.1746441 1.7046882 -1.8011063 1.7067817 -6.249174 -4.227214 -0.18924157 -1.9398766 -4.043472 5.4352922 1.7624985 -7.233626 2.5213206 2.0937936 6.5768523 10.162472 -1.0702538 -8.4627695 1.4821919 3.018815 -8.484469 3.009986 -9.34992 -2.8491738 -4.1483426 -8.103084 5.4193354 -8.763759 -1.4068317 -5.0088396 1.8801882 2.040754 6.214441 4.0128403 -3.8230758 2.340419 12.742991 17.527386 -8.100913 4.5641418 6.8457117 0.8150382 -1.362725 -11.469869 -13.158646 -9.354123 9.364615 6.9871573 -5.974952 5.7090626 -1.6061227 7.353943 -2.575323 4.5869374 2.1142642 11.504817 -4.434767 3.2711227 -7.32346 0.11737028 0.6148237 1.5651475 8.060174	E-3810 free base is a naphthalenecarboxamide obtained from formal condensation of the carboxy group of aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-1-naphthoic acid with methylamine. It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It is a member of quinolines, an aromatic ether, a member of cyclopropanes, a primary amino compound and a naphthalenecarboxamide. It is a conjugate base of an E-3810(1+).
86289655	0.5789548 2.2389052 0.080999404 -3.3508723 -1.5621225 -3.6007414 -1.6943713 1.5692719 -2.4863129 1.9365994 3.4656823 -4.2340007 1.2809229 0.17286679 0.11921519 -1.0545003 0.84871525 0.79994625 -5.495603 1.4682518 -2.2045765 -2.9154866 -0.39973798 -5.81127 -2.5077057 1.9662181 1.5736153 5.9317155 -2.546719 -3.2884684 -0.009688899 -1.856771 -0.89783746 3.4210896 4.9467993 3.7758815 -0.88790405 4.0556483 -1.0295694 2.954632 -0.45294106 -2.2176704 -0.8733324 -1.4138396 -3.8273335 0.87578225 -0.37765723 0.7402198 -0.6863584 2.7370756 3.1730125 1.5496402 1.6660817 2.1338499 1.3805126 -1.4925219 0.40113255 1.3215115 0.7050579 -2.3052826 -0.22654957 -4.1695895 1.2493426 5.3954043 0.12488753 0.6644232 1.717045 0.5897541 1.6522417 -1.9982426 1.7946194 1.5003747 -3.4700809 0.95842326 -1.8077494 -0.21169294 -2.7710707 3.3734617 2.1568189 2.5911531 -3.1786401 -0.6509316 0.024968721 3.6758676 1.1688606 -2.223243 -0.9535692 0.65796745 5.1833086 -2.0934374 -0.1275417 0.42364013 2.5163667 0.2360911 -0.41317454 0.544698 -0.30398515 -0.4721132 -0.48340255 1.9263695 2.3692138 0.1230908 -2.8801174 -1.6902395 -1.7847205 1.5928179 -1.5109432 1.0415564 0.93099654 2.549118 -1.891649 -0.41941738 -4.6994157 -1.9018699 0.63149744 -0.94840485 -2.0610933 3.6698248 2.2328136 4.5809345 3.9917076 1.0264349 -0.28800395 -0.13103327 1.4721813 -5.577683 3.9508202 5.52484 -2.8320806 1.9823519 3.9575808 -2.4581614 -3.5259268 1.3867934 3.1840606 -1.432869 0.47281724 0.363607 6.828248 0.91569036 -1.8439109 0.40471137 -0.2706977 2.494712 4.068849 -7.733745 -2.4713542 3.5080159 -2.8662324 0.01212959 -0.5400826 -1.3098168 -4.3913183 2.2093415 0.24292046 0.5194254 1.7583475 3.6874998 5.399881 -1.5573294 -4.5059285 1.8272957 -0.22721766 -3.1865046 2.2615967 -0.27735966 3.212713 4.0760374 -1.6840087 1.587325 0.20455895 4.665453 -0.08435465 0.9092456 -1.5774242 -0.25462285 5.494706 2.6634436 -4.1730876 -4.4323053 1.0531735 -0.96915036 -3.6340709 0.5080669 3.0610332 1.8657744 -2.3110318 0.34400958 1.563422 3.194526 2.0548556 5.1440053 0.25767404 -1.1985338 0.9168221 1.6382209 3.1521204 1.4910167 2.1565056 0.65257037 -1.5965247 1.0652283 1.4448065 1.7256062 0.33945435 -2.6434014 1.2138743 -1.38415 1.740682 -0.46196538 -0.48931706 0.6101609 1.4404126 -3.1141565 1.4872838 -0.7646344 -1.6118019 -1.4572437 3.2218277 -1.438256 -1.1221757 3.2740092 -2.7397146 2.613268 -6.396704 1.690325 -2.718088 1.6444378 -1.8659061 3.1199496 1.225074 1.8578151 -1.7022871 -1.8348997 1.0356203 -1.4988468 3.1286056 -1.018144 -3.186216 -1.8214359 -1.7199974 -0.02417107 0.7064867 -0.6927637 1.7893125 1.1227171 -1.171195 -0.63496786 -2.4732718 2.4094765 3.4882543 0.51383674 -0.7070794 2.02911 0.14768411 -1.9428434 4.010542 -2.1186428 -1.6814945 -0.9775679 0.85100716 -2.521535 -1.3073552 -1.2333924 0.7048403 1.7502465 3.5707319 -1.5642494 2.7024183 -2.0784376 -1.1499139 -1.6797612 -0.057082474 1.6343621 1.2219551 4.288702 -0.83163035 -0.32374883 1.296799 -1.9015747 -3.96027 2.1357234 -0.36104563 0.38954088 2.7110977 1.4607378 -0.38381755 -0.5294037 2.7685184 2.6874745 2.9627678 0.20054407 2.3622153 -2.066081 -0.28226197 -3.331091 0.88207316 0.30586872 1.8947177 2.1503363	(2E,8R)-8-hydroxynon-2-enoic acid is an (omega-1)-hydroxy fatty acid that is (2E)-non-2-enoic acid in which the hydrogen at the 8 pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
6994839	0.2421143 1.64304 2.1424568 -3.6862907 -0.5916924 -4.8183 -0.6979572 2.4589748 -1.5109572 1.9862828 3.8499064 -4.471528 -1.0241013 -2.0505168 -1.7890174 -2.0485468 -3.9018326 0.31497523 -2.2527673 0.5725602 -5.872652 -3.8117983 -3.8588972 -4.3619976 -0.79076177 3.0171754 1.7898742 1.3724222 -1.0367235 -2.6900454 -0.2730478 -4.7941504 -1.2394083 2.4990828 3.1587238 1.7836814 -0.6244025 2.7049983 0.03679067 3.6846695 -2.09102 -5.04195 -0.98915625 -0.096320845 -3.148962 1.9418173 0.20615534 1.7901777 -2.0583825 3.9747963 4.746391 0.11279966 2.5160973 1.6671668 2.2972474 -1.561346 2.6525843 -0.061132655 -1.4578881 -0.04514374 0.34319103 -2.8098454 2.2947874 2.5020607 -0.7076206 1.4492991 1.413274 -1.4235486 0.96567816 -0.1452074 0.6283383 2.3041499 -2.2029476 -0.09010047 -3.061556 0.7058254 -2.0268126 0.59313667 -0.09691292 3.3969536 -3.2316759 -2.2420437 0.48006886 1.4708004 1.4700723 -3.241846 3.095467 3.7788312 1.510737 2.6869593 -0.13320816 1.2535155 -0.67355746 -0.4190777 -2.6378078 1.4731351 -0.52499884 -0.1150963 -1.4190296 -0.19994645 1.9102366 1.5271283 -2.8225787 -2.7951827 -0.7937023 -0.7608351 -0.6450403 0.004622765 -0.037922982 1.7829928 -2.0388286 -2.5071168 -2.3692524 1.2885716 3.4211721 -0.8987733 0.46081486 0.19596665 3.357124 1.5994431 4.0688777 0.36962765 -3.9617877 -1.0795707 -0.35630843 -3.1021314 3.7319424 5.082569 -1.0588194 -0.6623076 4.2701664 0.1762138 -2.5467625 1.0709444 1.5619977 -0.4700664 0.67747706 -0.45485157 6.145184 -1.8203677 -1.6362665 -0.95878273 2.0096524 4.7601027 4.2796803 -3.468557 1.5940404 2.8949711 -1.4683132 1.431764 0.18490347 1.8253773 -5.0279074 -0.6925527 1.352029 0.46927023 4.2730103 2.537024 2.5329585 0.8090517 -3.5228248 1.560782 -0.44513953 -3.746111 1.7090784 -3.710579 3.3549666 0.779269 -3.5771713 3.3665512 0.13243274 3.6924853 -0.07963103 -1.8144432 0.52444273 -1.4447144 4.948261 2.6504662 -2.1503408 -7.114085 3.180043 0.8756316 -2.5494952 0.6731919 1.554696 -0.30769527 -2.0269296 0.7155869 3.277501 3.6883628 2.8380063 6.6752424 -1.7465372 -0.8009453 -3.8784537 1.7188056 -0.17923637 1.7403822 1.4856505 0.532957 -3.4649806 0.45695087 1.3850757 2.1517758 0.5403739 -1.5308926 1.2736803 0.1897147 1.5841198 2.5771172 -0.31870878 -0.54623747 -0.7486701 -1.2058601 -0.5828202 0.1646733 -2.93912 -0.6786507 2.509269 -1.0250554 0.4116791 2.416092 -0.47059155 1.5602055 -5.9947534 -1.1159854 -2.0377665 0.30291665 -3.4409208 3.6898406 -1.0593222 2.6193094 -2.0457425 -1.4505047 3.7672343 -1.8480015 3.7985504 -0.43047994 -0.2737297 1.2577862 2.246251 0.61605966 -0.31471452 -1.8985252 2.908962 -1.6136743 -2.9705646 1.3382134 -3.8474648 2.4446633 3.411998 1.7930304 0.31329352 3.426657 -0.6216124 -0.5112207 2.6397264 -5.2446437 1.6855165 0.4874802 1.6469582 -1.3970938 1.6302896 -1.2485328 1.9127811 1.8365889 2.2207851 0.08657363 5.37879 -0.6928696 -0.9540864 0.495897 0.55274475 1.661979 5.035125 0.17602696 1.4071498 -0.80356705 -1.5529244 -1.6241834 -1.5160106 -0.6727345 -2.8443587 -0.5864337 4.9524226 -0.5303859 -1.4373012 0.6886559 2.7790313 0.21885821 5.013877 1.3086538 2.7003205 -3.4894977 -0.84376204 -5.007956 -0.74225557 -0.18671125 3.297254 1.4668704	Erythro-5-hydroxy-L-lysinium(1+) is an alpha-amino-acid cation arising from deprotonation of the carboxy group and protonation of both amino groups of erythro-5-hydroxy-L-lysine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an erythro-5-hydroxy-L-lysine.
71464639	-0.82172984 4.0295053 -1.2302918 -8.236074 -3.314752 -9.380741 0.55901194 2.0955353 -3.8369033 -0.46580854 3.4041073 -9.429716 -0.022838145 -1.4665846 -2.4977293 -3.6522765 -1.57465 -2.8012278 -8.854446 4.73011 -8.835732 -6.229563 -1.9014467 -6.5118566 -4.672899 0.16614673 4.0663347 4.8676076 -3.609971 -6.807852 1.7103703 -4.1600156 -1.035859 7.490175 4.892587 5.488385 -1.7770926 3.6806383 -1.141732 9.102589 -2.0339699 0.5026474 -2.9930048 -1.8799675 -9.972339 -0.91599524 1.1335225 2.5393057 -1.5956059 6.945118 6.435235 3.2437813 -0.12279366 4.6073036 4.314258 0.34456146 5.249943 1.8150226 -0.5324945 -4.1146693 -0.6483543 -6.688676 8.041784 7.0661306 -6.96971 4.470368 7.2734203 5.051381 -0.11640407 0.14347288 0.27849498 7.635047 -9.104791 -1.6744225 -4.050745 -1.3099 -5.5787883 0.35684818 1.6867479 8.516589 -7.5601473 -2.522367 -3.6886072 7.2506213 5.6139226 -5.6902905 -1.0574746 4.3286915 7.2085547 -0.27724358 -2.6336362 -0.5535546 -1.856738 4.7853804 -1.5538887 4.735713 0.55897033 0.89839375 -5.2626123 2.2768826 2.9597514 0.37107134 -3.2414236 -3.8815453 -0.21771032 -4.1427183 -5.352145 1.0000731 -2.8717458 4.962545 -5.2029862 -6.2887764 -7.3293834 1.1981461 0.3154591 -1.7448889 2.912366 6.746179 2.045188 6.1269007 1.971347 0.13398333 -4.572095 -0.22100331 2.867243 -6.8995233 10.827034 10.479026 -1.4926779 0.48890758 10.986866 0.38084581 -7.2746654 5.6245017 5.4331317 -2.5015388 -3.3422973 0.4641316 13.152075 -0.6794234 -3.105776 -3.0223598 -0.76295424 5.1453047 8.531442 -11.659815 -2.8718443 4.1038566 -5.0436172 -0.94232357 0.42495197 -2.5252755 -7.1915894 4.7260714 0.5391002 -1.3058873 5.2343726 4.172433 6.3856115 -3.717116 -7.5022454 0.5838729 -2.4577312 -7.08052 0.34500527 -6.4962206 11.21709 3.887063 -3.7292163 -0.14589542 -3.227787 7.294882 2.5562284 2.580105 -2.2379217 -3.8985212 11.3662615 9.991412 -10.674687 -13.21037 5.9298577 -2.2939494 -5.027983 3.9869647 6.256282 3.7301605 -3.9521413 2.664803 4.4003506 7.285003 7.6809926 7.37613 3.465946 -6.2611623 -0.50102174 -0.56740016 4.460907 3.6406174 2.4522533 -1.8248401 -4.590911 -1.4662278 1.5364777 5.541897 -1.8941702 -1.5503585 6.298315 2.3129194 5.4786015 3.5777073 3.189367 -1.229482 -0.5024665 -0.29026952 2.2479048 3.6857448 -6.290265 -0.28597 4.261598 1.0794864 -1.1408594 2.8582673 -4.771059 3.3727179 -9.964072 1.2019334 -3.4776073 4.063501 -7.4816127 6.097621 1.6623137 4.5768538 -7.732961 -3.8932946 4.7263403 1.9188436 4.020885 -0.28993624 -2.3517041 -0.4987344 1.1225175 3.2490175 1.0278506 -0.9798974 2.8453655 -3.4334943 -2.1620603 -1.0285596 -5.596844 0.3120859 7.4540915 3.0487278 -2.0488386 3.7984645 -3.6592185 -0.0957464 6.7395644 -1.447038 2.4981997 1.6088439 1.4606794 -5.508453 -1.988381 1.067063 1.6556672 2.892228 4.1229615 2.931958 5.5802817 -4.033717 -1.3481004 -1.7109491 1.4879546 4.35396 7.2344675 -2.1927438 -0.4928893 1.4400122 -2.978972 -2.5247436 -7.187919 1.9599882 0.22359364 4.3219957 7.2346625 -0.20736182 -0.014668465 2.0755196 3.7766047 -1.9663147 11.068409 -1.6960216 5.9386854 -7.276071 -4.17231 -8.717486 -1.2097923 0.17585093 4.001967 2.9257667	Leu-Val-Asp is a tripeptide composed of L-leucine, L-valine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-aspartic acid.
521280	-0.6928404 1.9803314 0.6147688 -2.252912 -2.4496558 -2.6797726 -0.65496904 -0.29823652 -0.78524196 0.0646092 1.5406933 -3.45628 -0.9233328 1.5674461 -0.40122786 -0.123167306 -0.43558833 -1.5124668 -3.9867911 1.4882554 -3.0969963 -1.9617417 -1.0328207 -2.1358654 -1.7193189 0.346877 0.3382124 2.1104507 -0.38378352 -2.245441 1.1824833 -1.8285683 -1.4775461 2.247873 3.4365609 1.8687336 -1.2497407 1.5565584 -1.5526359 0.89359 -0.6317377 -0.7521414 -0.9791681 -1.5619963 -1.8279494 0.0038358918 0.6659614 1.7166497 0.07258415 3.3663466 2.0552397 0.42817336 0.7425582 0.888345 0.9604913 0.3444342 2.0431678 1.0427076 -0.8613205 -1.7772043 -0.47851327 -2.9420438 2.487389 3.3313394 -1.1102002 0.059873365 2.1976485 1.2633028 -0.87678075 -0.37965694 -0.62298703 3.1011848 -2.3719096 -0.8556617 -1.2294266 -0.5546929 -1.8864256 1.8710594 0.4939824 1.7686367 -1.3699303 -0.053380862 -0.5463995 1.9043303 1.4835687 -1.8811452 1.5023003 1.0407453 4.026955 -0.45330635 -0.738229 -1.7527051 -0.35840586 0.32120657 0.36295253 2.9324794 -0.24973957 2.0773196 -1.3704442 0.37186885 1.3058444 -0.5229392 -1.2479904 -1.0452352 0.2344329 -1.2337229 -2.0831068 2.032379 -0.4939328 0.7234707 -1.0434313 -2.359095 -2.012871 -0.87744266 1.0985032 -1.0024444 -0.76681584 1.8137711 0.88956976 2.0046077 0.9569918 1.4510765 -2.0353155 0.62864494 0.2785031 -1.9098122 2.6052978 3.0559268 -0.88319147 0.3226416 2.1673205 0.2537718 -2.4128277 0.95945954 2.0174916 -0.26815552 -0.89319414 0.75954604 4.4876733 0.040657215 -2.6121697 -0.27305925 -0.46088064 1.2674272 2.693748 -3.6361134 -0.85292554 1.3153886 -1.1758578 0.37172753 -0.3614695 -0.6277928 -3.8644319 1.7047158 0.60151464 -0.60831827 0.9630518 1.9021771 2.6454408 -1.3611611 -1.1193494 -0.10809274 -0.45568007 -2.2021222 -0.06947386 0.4063858 3.0504892 0.44447416 -0.35643402 1.5132008 -0.18450278 3.2750854 0.45182726 -0.14921516 -1.8009926 -0.5978141 2.789023 3.3502119 -2.4437537 -3.3787892 -0.41207814 -0.53992534 -1.7304773 1.4941941 1.5383071 0.020572364 0.14344439 1.1746076 1.1914259 1.9871185 1.4162103 2.3571935 0.11095312 -1.3587064 1.4191077 -0.2929612 1.080841 1.185603 0.33870468 0.008051179 0.55447334 1.3506303 1.3481491 1.6107001 0.66972387 -0.4100332 -0.23512286 -0.26929083 0.4340114 0.2133478 1.5793054 -1.0615995 -0.9153037 0.51871556 -0.9727623 1.745348 -0.70166045 0.87673235 1.6023556 -0.75403833 -0.6995491 -0.45195338 -0.112417564 1.2686841 -2.5684373 -0.2153328 -1.1389829 1.4539717 -1.5670937 1.7549556 1.0055459 1.4940931 -1.0281559 -0.6570121 2.0111547 -1.2743683 0.9122985 0.42213446 -1.8116126 -0.9618666 -0.9968601 0.48514736 1.2254816 -0.6357349 2.2823317 0.97833556 -1.550944 -0.48713505 -0.9129436 0.26257107 1.7367296 0.696128 -0.006942652 1.2224321 0.43795332 -1.3575879 0.7009718 -0.55986935 -0.63743865 1.3904234 0.010502424 -0.7856309 -0.25867456 0.91637075 0.49220288 1.155613 1.2233044 0.12739421 1.5875678 -1.4623451 0.8599162 -0.9845088 -1.8448431 -0.33455577 3.1089373 1.8528974 0.15823984 -0.61758316 0.34992197 -0.24346898 -1.4206798 1.0091469 -0.2031655 1.206643 2.98135 -0.34554142 -1.3201826 0.61550534 2.3662186 0.5371853 1.9538479 -0.1427328 3.2113123 -3.5825965 -1.0772059 -3.62612 -2.1071844 -0.14333306 0.6047348 1.0065295	3-methylbutane-1,2-diol is a glycol in which the two hydroxy groups are located at positions 1 and 2 of isopentane. It has a role as a metabolite. It derives from a hydride of an isopentane.
56927884	-0.5393841 4.2212386 -1.4376035 -3.500567 0.5794847 -5.2569904 -3.0014417 3.254379 -2.4958782 1.4523015 2.7490456 -4.5613375 2.5293007 1.2198265 1.5066172 -4.0863643 1.81163 0.70038974 -6.6323705 3.3319657 -5.1588635 -3.7163723 -1.891412 -5.829258 -0.5732286 1.8571839 0.7340923 4.3862495 -2.5516217 -6.081027 -2.7141638 -3.541632 3.234671 5.540879 2.2637184 3.5946283 -0.09685831 5.234375 1.5685108 3.6583877 -1.8579078 -0.63656515 0.69303143 -2.9391584 -3.5042973 0.19069758 3.399812 -1.2123661 -2.2922475 2.9798682 5.45539 -0.18901113 3.5851486 4.326192 1.1286758 -1.3853592 0.12432994 -3.151145 -3.0843775 -1.309371 -0.05394864 -0.31832886 0.62442416 1.7350652 -1.9403676 2.5907733 0.42579275 1.3907192 0.3214304 0.5781698 2.4338572 3.450494 -4.740741 -1.4326291 -4.086025 -1.0833548 -3.390299 2.325911 4.028953 5.9610295 -0.7179285 -4.9585114 -1.1680483 2.7972755 -0.14718306 -0.730245 -0.3190393 1.9577892 3.6384923 -1.7149932 -2.1173842 -0.20074101 -0.8569453 2.566858 0.20459443 1.8907045 1.8260188 -1.915543 -3.9173677 0.5560975 0.798852 -2.4460146 -4.788942 -2.0791106 -0.11705813 -0.31103095 1.613433 -3.8552551 0.7974315 3.6421082 -3.9693868 -1.3107783 -4.362585 -0.31120455 4.2005672 -1.5291848 3.9410872 -0.041696288 1.3070153 5.994793 4.0975423 -3.0227559 -5.2190256 -1.9872591 4.744005 -4.909915 6.5691533 5.0023284 0.34949484 2.698384 6.1477337 -2.0540557 -5.539883 2.7316177 5.692106 1.0421596 -1.0471048 -3.008995 7.041343 3.47009 -1.3063207 -1.1725382 1.4835902 4.7261963 7.4124193 -5.5809746 -1.9561942 4.090193 -5.136407 1.8817971 4.593755 -1.0072795 -9.922274 -0.17857404 -2.025843 -0.9916146 5.740208 1.7895793 3.330003 -4.9925585 -3.9274817 0.55711544 -4.0729284 -3.9134638 4.6815414 -5.966877 6.512408 4.432556 -2.791851 -0.008396015 -1.5954088 -0.6816335 3.3946142 -0.7252071 3.1319447 -2.4608734 4.6644826 1.3064163 -2.598744 -2.4262629 5.916223 -1.609388 -2.520908 -0.1290796 5.244485 -0.4765694 -6.0703173 3.246937 0.6598359 2.2428346 8.665401 3.1927562 -0.8320407 -1.1962016 -5.4886327 -0.062560186 3.0993612 0.72703874 0.61553437 -3.1309452 -1.9634707 -5.954729 3.752106 3.1522982 -1.2854052 -0.49304295 1.291128 -0.3194695 4.0090675 3.0749705 -2.016431 6.527298 2.0752356 0.28712416 6.354987 0.18399136 -4.1663513 1.4125621 0.68123376 -0.02077888 2.1685343 -4.3127856 -6.2219296 0.444113 -8.466687 0.6460175 3.5892503 -2.9336379 -0.9040588 -1.6346346 -0.39040533 5.255559 -1.7165382 -3.696476 0.20558149 1.6372209 3.369534 -0.08937119 1.7161177 0.40771464 3.6572206 -3.4768295 -2.1358542 -0.84494317 -0.1379208 -3.139634 3.1672378 0.44456297 -2.1997747 3.31394 4.791165 3.2687824 2.055485 1.846733 -2.7287958 0.64836496 5.0846496 -4.2312117 0.33282158 -5.799343 1.1957659 -4.181272 -2.9043229 1.8996551 -3.435386 1.2066896 -0.35231087 0.7537186 3.457937 0.08392722 -1.0520407 1.3154904 3.9833825 6.513596 5.6672645 -2.1287131 2.925007 2.2735221 -0.08098218 -1.8563533 -5.578265 -3.6654263 -2.2239313 2.035684 4.8823 -2.3166857 1.476572 -0.27371186 4.2109423 -2.0968401 6.1826024 -0.16313937 5.223891 -2.7843804 1.0926266 -4.1216636 1.4078645 1.3105563 3.1529098 1.6112998	5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid zwitterion is a zwitterion obtained by transfer of a proton from the carboxy group to position 3 of the benzimidazole ring of 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid. It is a zwitterion and a dicarboxylic acid monoamide. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid.
52923465	7.342475 10.554489 5.101377 -15.400423 9.0991 -12.289839 -5.422413 14.231326 -10.782929 7.4821596 15.366778 -18.82215 3.35249 -4.2774863 -3.7365055 -11.083862 -5.318923 13.486378 -24.09361 -1.1351599 -12.752508 -10.104943 -0.10175654 -27.867178 -8.725757 18.504156 -1.0645524 21.042915 -14.430207 -14.393974 1.6434408 -12.295562 -3.4407732 12.417315 16.49613 13.976416 -11.923078 36.120106 -4.4401174 16.075901 -8.120923 -19.57704 -3.8458192 -7.796134 -25.411478 0.05097457 -2.873689 5.888743 -1.1634369 11.760249 19.486555 6.2137046 14.971935 10.366761 14.679544 -18.951372 3.7322567 -4.5481634 -1.6120642 -8.637029 -3.895822 -25.586662 4.1287646 28.61978 13.728477 2.9646819 -1.027215 -4.6760883 10.759483 -5.531485 -1.9745532 -2.7041998 -12.146197 16.076572 -3.6980631 2.720054 -6.9786286 13.451778 3.1156073 6.175981 -15.267599 -4.2471757 -0.25121993 14.371959 4.0157895 -0.3277673 11.745045 9.827978 29.250486 -13.068654 3.719609 15.2462015 15.030992 -3.9516072 -1.3536323 -1.1594052 8.9712105 -1.7584754 15.283652 18.543766 14.168514 12.166797 -9.872898 -0.9377676 -25.169853 10.710819 5.535946 -1.6535611 10.184271 25.183605 -12.859884 11.875534 -20.8771 -3.037229 7.3250117 4.2337976 -3.8518038 7.555404 14.147586 20.114628 29.071928 7.1836023 -19.815842 -1.0235589 9.307821 -40.500008 20.878853 27.965382 5.453068 17.848099 26.649233 -17.563139 -10.438792 11.146182 17.105288 -2.7054148 13.040781 7.8287086 32.584457 0.024438076 -16.591515 3.661651 -0.07240635 10.49133 29.11931 -35.19087 -9.188593 28.862844 -20.351404 3.5786738 10.654652 1.1051258 -18.965807 5.210324 -14.157069 11.663737 13.808706 27.103426 36.811596 -1.9968125 -22.6248 7.6698923 -16.701385 -18.181639 19.972523 0.81487614 14.252159 24.103767 -12.351069 18.73261 14.898826 23.795753 -2.8036714 3.2258425 -5.875768 -2.8458047 36.85334 11.569264 -27.54602 -31.030582 3.4106934 4.644186 -12.05138 -1.6529868 17.003922 10.888676 -7.054019 3.790821 11.186115 20.173578 8.733832 32.95918 -6.194734 -2.3682876 -2.2576115 1.1350447 1.7246408 17.167927 10.245117 4.3751163 -19.864576 -3.9440594 8.333772 8.6556425 7.265766 -15.395364 2.296632 0.81006813 1.6233056 4.688371 -12.009251 -4.001091 10.640077 -20.73876 -2.8206036 -0.16040462 -15.788518 -0.5094074 24.645111 -7.381078 -8.53536 13.582715 -13.581752 9.57768 -42.103317 1.8819586 -12.699364 0.055353455 -13.1471615 16.334312 3.2318432 7.9181128 -13.96827 -13.553359 3.9064605 2.3225968 29.037497 0.078670956 -11.767227 2.9812372 -1.510304 -5.8629365 9.101117 -8.282977 9.275772 7.180571 6.068437 -4.890706 -7.0615034 16.776232 11.434799 0.11764725 -1.0171973 2.50177 3.1222985 -4.983537 12.3783455 -19.024746 -15.6460285 -11.142598 5.9191203 -13.639359 -0.15308118 -12.934837 18.75137 -1.6490431 0.32363334 -16.351835 17.398008 -8.172858 -13.620336 -7.3849745 7.60768 5.059972 5.31073 27.58237 -9.840019 -14.519035 16.951704 -10.223693 -8.58818 -6.098238 -10.346635 -5.7027555 19.962584 8.918508 6.9844036 -4.368225 13.168905 10.370574 21.854776 7.8291607 14.576724 -2.3794315 12.277413 -18.507444 8.555292 2.4440522 10.985934 14.379495	1-docosanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and eicosanoyl respectively. It derives from a docosanoic acid and an icosanoic acid.
6885	-0.72864974 3.3413002 -1.9513519 -0.98646736 -0.5804227 -3.0563438 -4.007182 1.5134289 -0.3256147 0.5088434 1.8451574 -2.1912758 0.032185532 4.4507318 1.2270474 -1.1314125 2.1569798 1.6027163 -3.8911822 1.8435645 -1.2702272 -1.3146515 -2.1811867 -1.8804759 -0.3926498 -1.0862731 -1.4388721 3.9382067 0.27597338 -1.6070204 0.5715307 -1.265744 1.5444198 1.0168939 0.5994029 2.2650545 1.2576388 0.8893942 -0.6356184 -1.0986352 -1.656486 0.87595725 2.2438028 -2.0592146 -0.34737724 -2.6875734 3.3090289 -2.293956 -0.72058433 0.518669 3.5739214 -0.30871058 1.6621547 1.5975988 -1.681682 0.19906266 -1.6220411 -2.3406465 -1.6562146 0.092034325 0.10230744 -0.33194852 -1.6116245 1.1746391 -0.16613024 1.5743202 0.34755296 0.90916127 -1.0397861 1.9537449 -0.14493239 0.689006 0.53567773 -0.048605278 0.37708566 -1.1316942 -2.302882 4.5992894 3.5375197 3.79748 0.41512424 -1.3540914 1.8866748 1.2886164 -1.2515697 -1.8186295 1.6642622 -2.6292694 4.924693 -1.87852 -0.6627733 -2.8578498 -1.3034527 -0.5073741 -1.3883535 0.6962403 -0.4284652 0.32830283 -2.662125 -0.42683592 -1.4803149 -2.6462953 -3.1104095 -1.8062749 2.7822711 1.1125628 -0.5069009 -2.1003478 0.7989041 0.2925475 -1.077363 -2.0958147 -0.5155874 -0.78564584 3.8316326 -1.6330838 0.4188257 0.20268583 1.5867562 2.4546824 0.6022746 0.15531339 -2.25093 -0.22546573 4.021691 -3.5678005 2.3282423 2.5808122 0.22560634 0.9177873 1.8529478 1.0525296 -3.2797277 -0.033259913 4.2886014 2.468886 -0.044464856 -1.700193 0.04271838 2.6975045 -0.6777353 -0.22634067 -0.08140883 2.1123998 2.764338 -2.195358 -0.94619536 0.0076137595 -2.873648 -0.2904998 3.7590156 -3.077287 -5.7576075 1.0711104 -0.3181696 -0.48635796 2.0742855 -1.0369924 -0.64474535 -3.2443697 -0.2238909 0.27201775 -1.904825 -1.7512937 1.3939052 -1.0816727 4.7858453 1.2272165 -1.3468652 -2.3985152 -0.7735026 -0.54548997 3.1045103 -0.7338163 0.32514495 -1.5438517 1.2173539 0.35378766 -2.3357413 1.4376389 2.32699 0.24749625 -3.7331164 -1.2245684 1.1044693 0.5756024 -2.8117466 2.0311627 -0.12547123 -0.09540745 2.8750882 -0.9547631 0.13382062 -0.6092398 -2.778649 -1.7783363 2.560748 -0.489044 -0.3150931 0.24974519 0.8120658 -4.279545 0.5544908 1.9138064 1.4109527 1.3655239 0.4620672 -1.7201838 2.978327 1.0119483 0.49668205 3.0987527 1.0530959 -0.030136853 1.7761524 0.6823644 -0.3629133 0.5634566 -1.2073363 -0.8772009 1.820586 -4.316833 -2.47613 -1.7090026 -2.1967146 -0.9569682 3.2793853 -1.4126842 1.1702304 -2.1965091 1.1836696 3.1479244 2.994025 -0.5804904 -0.30460972 0.23393117 -1.691047 0.635124 0.14298038 -0.92957795 -1.3928528 -4.5127 -3.9479191 0.8175454 -0.24453385 -2.457012 2.3773952 0.3006308 -2.9678607 -0.30301285 1.862525 3.4106739 2.3137608 -0.41495907 -1.6781394 -0.41689512 2.3447356 -1.6979609 0.15814152 -3.1402779 -0.96879226 -1.7111707 -2.044581 1.961275 -3.705502 -1.5716858 -1.2657483 0.739375 0.22600335 2.100929 0.9172525 -0.8087414 0.45096752 4.4984465 5.121294 -2.2845042 1.3014085 2.0555694 -1.3754795 -1.3107281 -5.260175 -3.5119128 -2.791355 4.308829 1.7946843 -1.8641907 0.27250943 -0.61624885 2.694884 -0.15316913 0.26413453 1.2453876 3.6506424 -1.1322184 1.4479728 -3.2870355 1.3201004 -0.8773294 -0.07869813 3.3552978	2-benzofuran-1(3H)-one is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans.
65728	7.1676826 5.3663106 -2.2126346 -4.2244415 -3.9609802 -6.1001925 -6.4144797 0.4896843 -0.09124026 9.397712 6.248213 -9.997752 -1.7744635 11.262944 2.3652527 1.2811539 7.930417 -3.7974439 -7.838758 5.614038 -9.306441 -8.618025 -9.474371 -3.5274534 -10.280852 3.771628 2.0276334 17.991297 -2.0364783 -7.3075523 1.8751191 1.6010989 -3.8270807 7.62399 13.092511 0.28769466 -2.8042707 4.1523 -7.7479243 2.0529366 -5.226492 -0.31901735 12.844394 0.42421797 -5.127772 -4.040562 3.6973634 -0.61199975 -1.2524066 6.4354577 6.495984 -4.312537 6.3296204 -0.35257447 2.649463 4.5009556 2.36505 6.1568055 -0.7872932 -2.281102 5.4124784 -10.647147 -1.6650152 14.134456 -3.5490174 -2.7723687 2.9264822 3.959554 2.268539 -4.4941535 -5.7121787 3.957889 -7.667437 -0.7597841 3.0516453 -5.389434 -2.797529 11.481541 4.429101 4.660676 -4.026457 0.16209228 -0.74227625 8.964495 3.652568 -7.742024 5.506001 -5.734326 15.685731 -5.5567155 3.4439979 -1.4689631 -2.8175979 1.4933072 -2.3093655 6.0782337 -2.1593204 2.6712437 -5.226177 -0.77764815 0.84981865 -7.493502 -8.1426115 1.2129728 5.732293 5.167682 -9.1979475 -6.0033164 -4.959655 8.818291 -9.455137 2.2828383 2.0900903 0.035204917 5.3434134 -6.203086 -0.9849396 0.04107684 7.1922526 9.914054 5.372697 4.487392 -4.44824 -0.023586288 6.5125823 -12.156511 10.716759 5.894065 -5.4203625 6.0667367 7.2758822 0.48514336 -10.330148 1.8682497 7.2259946 0.95420754 4.475494 3.993032 9.54105 6.126881 -7.6713943 1.2341878 0.8602028 5.780908 1.8955705 -7.110813 -6.6405177 6.0241103 -6.3805714 0.4332881 -4.141382 -3.433726 -8.255583 4.9722023 5.268138 -4.2541895 4.753573 6.045203 7.7378597 -3.1140862 -7.1068425 1.7878544 -6.3370156 -5.8220234 -11.014049 -1.8294886 8.171991 2.7199047 -4.5124965 -3.316022 -1.7486259 5.4358997 -0.074469164 2.226879 -3.2112832 -4.400545 0.032347493 10.139319 -5.1670537 -1.759354 -1.9678278 6.2884746 -5.533188 -0.19474287 6.768316 1.2615647 -2.1613867 -0.08656539 3.392696 6.1644573 7.3706803 8.3648205 3.714839 -7.895769 2.1289656 2.4918911 6.110601 1.4373835 3.376591 4.8114495 4.264067 1.2976396 7.0272036 8.5844965 4.0736094 4.0974884 4.1511784 -1.778759 2.588848 5.4861817 1.3247042 -3.1502535 -7.5784173 -6.5204206 0.53043604 3.1863291 0.66111183 -3.039553 -0.57094365 -0.80255306 4.857327 -6.403432 -3.897585 0.034596007 -1.9181306 -8.324067 -5.301516 1.5609854 -1.9044065 8.5190115 -0.117584884 -1.3866386 3.9165902 -1.6433437 4.911642 2.888629 5.1361814 0.8636391 0.3631758 -8.620402 -8.231696 -0.8611393 -2.2738967 1.547851 -4.2851233 1.4897355 -1.7186303 4.275664 -4.3870826 -5.3859344 3.9968467 1.325594 -1.5691042 3.21518 -0.23320982 7.6369677 5.4619083 -4.705517 -0.39240855 2.62719 -5.5072217 2.0404906 -6.2041945 0.3307507 -3.4775407 -2.2959101 3.7589169 -2.3012788 6.6658993 -0.30693573 -1.400459 -4.1191144 -4.6120777 7.318081 8.384414 -0.8924838 0.10807097 -0.4919592 -0.6489351 -7.850876 -11.009481 -2.0897508 0.20582052 0.70246637 2.551869 -7.686537 -12.467536 -1.3644631 10.102473 4.627713 4.7737412 0.6221676 13.074471 -0.38399154 -4.797207 -14.309799 0.89174277 -2.8145428 1.2843325 6.409521	5alpha-cholest-7-en-3beta-ol is a cholestanoid that is (5alpha)-cholest-7-ene substituted by a beta-hydroxy group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a Delta(7)-sterol.
13520	1.7310305 -0.0631177 2.9313445 -2.0450919 -4.9211764 -6.0657387 1.1827857 2.915289 0.22640899 5.16668 1.8886653 -1.2682583 -0.0015458316 -3.03412 -1.5361091 -3.311709 2.650103 -1.5561448 -2.9156206 1.6696918 -6.2661057 -4.5124288 -1.8990748 -5.4983287 -1.9486142 1.8071214 2.7474227 4.4230766 -2.4734933 -4.0486403 -4.571115 -3.8976245 1.4687167 4.092667 1.3258048 2.5342503 1.0224972 4.5750623 -0.35954794 8.77779 -3.5065787 -2.1187906 1.5656943 0.18232681 -2.7025974 2.8707821 2.707606 -1.5965923 -3.6506166 0.12259948 5.211222 0.8871745 4.472427 4.0809426 3.7430634 3.2887309 2.3028028 -1.0103098 -1.6951287 -1.0019531 3.3523998 -3.872739 0.15743122 0.89462817 -0.8138959 0.6013609 2.776585 0.96945465 1.9322065 -1.1098366 2.7816496 2.0485742 -5.3251762 -1.0749456 -3.5480096 -1.9107118 -1.8575113 -1.0603237 1.4567482 1.1039592 -1.1616712 -4.5076127 -1.5911958 0.31301886 2.2680476 -1.6390473 -1.0188863 6.7887506 -0.59124637 2.0235837 -1.697279 1.8985884 -1.2575938 2.2313445 -3.5322177 1.909683 2.314323 -0.7087382 -1.1454691 0.33363497 2.6996994 -0.31220976 -1.9908155 -1.9191549 -3.500431 -1.1488184 -1.7076972 0.34492382 2.0343096 2.8373368 -2.6927712 0.10577145 -3.244915 -0.7468819 1.8528453 0.82347596 0.98564154 -1.0420849 1.8264674 1.6220421 4.525506 -2.0726352 -2.8821888 -3.7128716 -1.1045406 -2.4823098 3.150139 3.475892 -0.16026518 3.0796819 3.0681596 -1.8282971 -4.084686 1.8560479 3.2735374 2.2395077 2.759476 -0.4535479 8.381217 0.34852308 -2.786317 -0.759384 0.12286676 5.193586 5.608066 -5.4906387 -0.8349374 3.7535484 0.4095936 0.97141254 0.7921332 -2.304016 -4.442203 -1.0180603 -0.35353816 1.6466537 3.9843574 1.5546087 3.5859394 1.1449496 -5.8808923 2.2054648 -2.3995647 -3.256609 -0.45290053 -5.4419303 5.5200176 3.7758074 -4.112281 1.4468582 1.1881157 2.5474684 2.384067 2.336414 1.7523892 -1.7876167 5.374197 5.3401136 -0.18050505 -2.6991854 4.856945 -0.7675606 -3.1125567 1.0347875 0.4603408 -0.93661326 -3.8972847 3.8213792 1.0807074 2.6921203 5.9462757 5.1589947 1.7149214 1.0956566 -3.7111318 3.4131076 4.058908 0.99654883 -0.36975944 -1.5412251 -6.15792 -2.6696358 3.405475 5.960362 -2.3668041 -1.6120712 3.0707848 1.5783908 2.581811 3.5940206 0.040065944 0.4207481 -0.15525278 0.01296553 3.636933 -1.0982459 -5.479081 -2.3459406 2.6556113 1.4580923 0.7870429 -0.13661295 -3.4759402 3.1539562 -5.8947005 -3.356287 1.534708 2.5907214 -1.1428914 -1.2462846 2.0876508 3.2414074 -2.6965928 -0.1060078 1.2510916 0.89430875 4.230923 -2.1538093 -0.82930946 0.23053858 3.5253532 -0.033105403 -2.7395294 -0.95130813 2.7192237 -2.0867937 1.5256737 2.6337986 -3.2177627 -0.86197704 5.3542814 3.3394198 -0.5475718 2.2736616 -2.7894726 0.29425725 3.4715693 -2.8187034 0.43948853 -1.2064065 2.5838437 -2.2988336 1.586139 -0.95576894 -0.4386918 0.47523677 0.7389969 -0.76322174 4.1341405 -1.0642157 -0.63433063 2.0199273 6.3122354 6.9661226 4.692215 -0.39248028 0.9278699 -1.4520718 -4.7799373 -1.9354054 -4.1771574 -0.41182476 -4.1935635 -3.6110468 3.8216915 -3.3709767 1.176751 -1.7050318 2.5068839 0.59383386 10.130985 0.17411384 4.0885453 -3.2638729 -1.2395623 -5.1193194 -0.9426212 3.0314586 8.06291 1.7638098	Lithium citrate (anhydrous) is a lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It contains a citrate(3-).
135515530	-0.35621217 6.831331 -4.271086 -2.811751 2.7704237 -6.315893 -11.077278 2.1868594 -5.3502235 5.8753867 6.074056 -5.5235834 -0.37015966 7.478059 -1.4820151 -1.5982931 8.240655 -2.661778 -13.050385 9.212683 -12.370175 -2.363583 0.32823375 -9.375241 -4.3767686 -0.9959239 3.071282 7.742021 0.6164925 -4.372462 -4.093637 1.7332962 4.3146725 7.4555507 -1.1490412 4.277951 10.285017 4.083454 -1.5589354 0.8448099 -7.3706875 1.7404432 3.122741 -3.4608426 -7.3144984 -5.6424656 7.831618 -6.9686937 -1.8067164 2.4495525 8.380385 5.853998 6.5236793 1.772187 -1.670475 2.9657967 -0.47447148 -7.677601 -5.760226 -2.1478505 5.550102 -1.1758984 0.62179166 2.5616612 -0.6788903 3.9662912 2.0944319 0.7715687 3.255444 4.5600333 -3.2722328 5.979734 -2.9097183 1.6495066 -4.092078 -4.5114903 -1.468012 5.837415 10.248299 5.0343847 5.0799484 -5.513511 -0.7816895 1.1579483 2.8174725 -6.364167 3.5679402 0.6152178 13.475738 -1.5239971 -6.8705463 -10.383709 1.2438916 2.4905674 -0.14897114 2.409879 4.11217 -3.5757194 -7.528614 3.7196014 2.896537 -3.7349598 -4.1847954 -3.710312 0.60553813 4.856535 0.7050348 -0.63905233 -0.64634037 6.9938984 -6.4817963 -1.1581094 -2.82371 -2.9512258 1.3172821 -7.222171 -0.45648265 2.8111765 0.10227209 5.2931643 5.614307 -6.783997 -7.952723 -3.4654653 5.8452997 -8.433341 11.194938 9.481894 1.3532674 6.323718 10.636631 -2.8798172 -13.895579 9.188111 9.6118145 4.5132036 -1.3067341 -5.681015 3.3023098 3.9777603 -2.6515992 2.8966572 2.2154315 8.786938 12.605981 -14.296843 -5.1139474 7.2335367 -9.390181 4.497066 6.0975266 -8.693834 -7.4278307 5.7149 -2.9801786 -1.9332376 8.82398 6.379589 3.037522 -7.3157682 -4.3896127 -2.9088233 -6.200981 -1.8731703 -0.48306692 -6.377545 16.67446 1.0590831 -4.8968253 -3.9503171 -3.3776402 -1.6952541 13.241926 -0.51240456 7.77236 -8.142203 10.155364 1.1335258 -6.534618 0.5767058 14.023717 3.0585625 -3.7462547 -2.6069605 10.245457 2.132549 -10.254541 2.0395818 2.3935695 3.7601016 15.26726 2.1098905 0.1382364 -9.069611 -3.924126 -2.8589323 3.705214 -0.7955178 -2.068037 3.8108232 0.697978 -6.4351068 2.2319782 3.9149091 -0.75890535 2.6429713 -2.4203467 -3.4659717 7.6253767 5.932497 -3.7167246 7.6687813 3.657611 3.7750216 10.024319 5.645986 -8.06574 2.516182 -6.3889 -2.1884887 6.7382812 -7.995866 -8.895901 -5.331454 -9.932072 -0.032540455 4.6964903 -0.8043605 2.30643 -1.1604749 4.5738053 14.012701 2.8787074 -4.7578616 -1.6344838 5.325529 -2.590315 4.2425394 1.7965678 -1.5961682 1.8170152 -4.5736947 -3.1026833 7.246735 -1.0834516 -3.2297993 7.814818 2.5537863 -8.838638 1.9717733 3.6626875 10.716298 9.329034 -1.8145927 -10.95344 2.514938 6.508072 -9.085856 2.971726 -7.2874117 -4.5586047 -1.690674 -5.9324417 1.580935 -8.918225 -5.7725496 -0.731175 1.2103393 3.1526423 3.1374202 2.8748193 -0.72120434 5.522975 8.520856 16.769247 -8.346308 0.8571754 3.1525671 -1.6270535 -3.1578918 -12.260452 -4.953345 -9.52617 7.0467725 4.84392 -3.7085574 0.8575003 -5.6142426 3.431689 0.9720828 6.742769 1.2035062 10.058778 -3.58478 4.239133 -11.155964 2.4180694 8.159726 3.2815995 7.8201036	Cyflufenamid is a member of the class of (trifluoromethyl)benzenes that is 2,3-difluoro-6-(trifluoromethyl)benzenecarboxamidine in which the hydrogen attached to the imino nitrogen is replaced by a cyclopropylmethoxy group while one of the hydrogens attached to the other nitrogen is replaced by a phenylacetyl group. It is used as a fungicide for the control of powdery mildew in cereal crops as well as in apple and pear orchards. It has a role as an antifungal agrochemical. It is a carboxamidine, an oxime O-ether, a member of (trifluoromethyl)benzenes, a difluorobenzene and an amide fungicide.
5460887	-1.0784217 4.6869593 1.4061711 -7.3310566 0.6329933 -7.9580693 0.40374663 4.7925167 -3.415632 2.8405716 2.829536 -6.8779078 0.7966132 -3.8883188 -1.2108254 -5.1916294 -0.17612812 -1.2948447 -7.8664517 5.5615997 -6.7827992 -7.0901804 -4.999459 -9.636855 -2.1607254 5.1570826 5.174902 4.3641143 -4.8147497 -8.552775 -1.7558053 -3.9269457 1.6409203 7.9557505 3.6902833 5.5958114 -2.6671383 8.251342 1.170625 9.376561 -3.4234018 -1.4767467 0.28623846 0.6413131 -9.916325 0.90203226 0.12787913 2.8062086 -3.4499042 6.3682313 5.294276 2.3348248 2.1868143 5.182686 5.5640707 -1.6367239 3.7603762 1.3081652 0.47086376 -3.538082 -1.4187465 -5.6554685 6.325791 6.665217 -5.182583 3.4085202 3.6783333 2.0681996 -0.6549321 1.5911503 2.355637 4.8979106 -6.1819925 0.8976119 -4.294527 -1.3438472 -4.201132 0.42193735 -0.5739437 3.5543938 -7.7174664 -5.0134892 -2.4262433 4.762225 4.830705 -3.5001907 -1.516382 5.195474 4.555314 -0.40687174 -1.2389579 2.271871 0.89635545 5.7232437 -0.47347766 -0.44675082 1.4465833 -2.6483054 -2.901496 1.9616115 2.774386 3.9982126 -4.368003 -3.2794042 -1.9269185 -2.1098847 -2.1801724 1.28332 -0.6014362 5.4661665 -4.988124 -2.741331 -6.449815 0.29920337 -0.5785475 -2.7953863 1.2394493 3.871242 1.5350311 7.0124764 2.791133 0.7976705 -5.35975 -1.3930476 2.7418091 -5.7738805 9.467915 7.448005 -2.6171434 2.8863876 8.616738 0.9452739 -4.533591 6.578465 6.570475 -1.3615488 -2.4964252 0.24703012 14.099918 1.3823589 -1.2824439 -0.54723865 2.6370637 7.444202 10.339711 -9.967916 -3.3707366 7.114342 -6.27519 1.9794569 3.662678 -1.014315 -4.7715497 2.5369494 -1.5694809 1.3550037 7.5458217 5.7681394 8.365126 -3.8165236 -11.338269 0.6098126 -3.4112284 -6.072687 2.48548 -6.724322 10.814613 5.1787324 -5.743326 1.7085756 -1.688003 3.4116323 3.0539992 0.77266425 -0.4886855 -2.4898527 12.974495 7.831987 -8.552955 -9.782641 5.19272 -3.2264287 -6.113305 3.163512 5.9345803 5.20714 -2.990184 -0.85362035 3.660542 4.4524617 7.27346 7.0021896 1.6525203 -3.7060683 -3.836903 2.1738615 2.949712 3.8923092 2.8237069 -2.7765403 -7.20297 -3.657461 2.6019385 6.277802 -1.728924 -2.8323169 4.0742354 1.9894005 4.10875 3.2928216 0.7429727 1.7807951 1.1505212 -3.045631 4.3961163 2.0260088 -8.686126 -1.0968093 5.767411 0.2829157 -0.87163275 5.996817 -5.2667637 5.5702686 -10.797683 0.8911131 -3.051341 4.046308 -6.093641 3.604969 0.57027316 2.773945 -7.712978 -4.3979297 1.3051856 2.3364801 5.8369055 -0.0098410845 -2.0965357 -0.0122297555 3.9226449 0.25261423 -0.8389394 -1.4856936 2.4828386 -4.352582 0.5987432 -2.9733496 -5.4199657 2.068554 9.42449 2.394302 -1.4146281 2.6007378 -2.3447099 -0.94047326 9.137099 -5.833946 -0.11359778 -2.149023 1.7884274 -8.363475 -2.1112595 -0.97424453 2.7904966 0.8296336 6.632062 2.5655887 7.8215504 -4.596161 -3.4474308 1.1426986 6.144568 5.9308996 8.078914 1.2153957 -2.5284295 -1.6537333 -1.9876297 -2.4510505 -5.648075 0.3106257 1.0195383 0.66895694 7.478063 -0.81917787 0.7715489 1.3624052 6.072215 -0.71426153 11.600773 -2.080373 5.839479 -2.4287684 -0.19696891 -7.836008 2.2712584 0.6005352 6.7685 3.6056077	S-(2-hydroxyethyl)glutathione is a Glu-Cys-Gly tripeptide derivative of glutathione containing a 2-hydroxyethyl substituent on the S of the Cys residue. It derives from a glutathione.
5352099	-2.1704607 4.4789557 -6.8115883 -8.187562 -12.300659 -7.0405164 -4.3011384 3.1732721 -1.2644129 11.337968 12.365231 -10.938557 4.304089 12.821792 7.636228 -4.3438487 11.597773 -2.7981272 -20.339083 -1.9039035 -0.14784569 -14.551841 -6.303332 -8.8580475 -4.7229614 -4.5589514 2.9869046 21.949875 -3.6036956 -9.870149 -2.1282861 -4.1214776 1.396315 5.177848 11.037776 6.718041 -1.6216018 6.360863 0.73485005 -1.8583795 3.085435 3.0409355 5.0788674 -13.386884 -5.539744 -1.7781358 3.649869 -0.8826735 0.093201995 10.158894 13.475408 -6.1445494 7.9591064 11.090847 3.4845738 4.2589374 -8.2562685 -3.590459 -3.1697762 -7.0638304 4.6687493 -5.5164347 -1.9988842 14.262771 -9.468789 3.1731248 8.532125 1.3282946 3.9533834 3.3563557 4.570262 4.465798 -13.344137 0.60050666 -1.3738511 -3.4150732 -11.051288 11.7565155 9.32161 4.812255 -5.9042525 -3.1670918 -1.8419794 8.954515 4.3477697 -4.725296 1.8483735 -7.7984276 12.873287 -3.9325135 -0.6724792 -2.1138465 5.07904 1.9604732 -1.3170263 4.6271696 6.749068 0.64264023 -5.5566897 -4.735266 5.063698 -10.785302 -13.617074 -4.2526546 2.7418635 4.6721716 -3.9692414 -5.9819655 1.2938375 6.117646 -6.332099 -1.1742597 -10.769819 -5.113469 4.64582 -6.306233 0.8139037 2.5593815 6.521447 16.631935 4.501273 1.4543393 2.98967 1.4651372 7.9708834 -16.84479 12.661886 11.074912 -4.4891834 9.139615 8.676383 0.103530005 -18.856834 5.787832 17.082415 3.649777 -1.4386324 3.7346406 21.68257 14.547386 -9.540171 -3.5287573 -5.387716 10.6569805 12.80719 -23.734215 -6.5041785 3.9174652 -14.405773 0.3737914 -2.3856983 -3.4597006 -26.021519 9.754553 6.221421 -2.1146913 9.030556 12.041802 10.370828 -11.328749 -11.324043 5.3978415 -2.1016479 -11.155363 0.34725848 -3.4832926 13.140046 12.34696 -13.097535 -3.434719 1.6474507 13.456526 3.7835586 2.2458162 -5.7704196 -6.216959 13.040056 11.888126 -5.471052 -1.3892293 2.5435495 -0.95846164 -16.010077 -3.4847019 8.199869 -0.17234996 -16.397858 6.7883887 1.9746718 2.066173 8.43353 11.351242 5.01925 -5.163393 0.72996056 0.94535905 15.640088 -1.0228031 2.4300096 4.865053 0.23719275 -5.9433136 4.3274903 10.1111555 -0.8115107 -0.69333744 7.2550793 -9.607247 8.119707 2.506815 -2.9713097 8.530681 0.79498583 -10.222108 9.333174 0.81255364 0.98994726 1.873625 5.673591 0.95862234 3.3820868 1.2735966 -9.219407 3.5572686 -15.290483 3.0107348 0.43814337 2.118448 -1.0017551 2.6943018 5.3584595 8.881736 0.6142894 -9.512435 1.513902 1.0764105 -0.36130232 -4.707235 -7.4699464 -13.904014 -0.78312325 0.9277688 -4.853674 -2.4599276 -4.6817365 -1.8471786 0.5921652 2.087484 -8.137046 1.8615686 5.705253 5.9202585 0.07524745 3.4370425 -0.9190292 -1.0846304 5.9799685 -6.1645365 1.363874 -5.2193832 -4.7465196 -12.060095 -10.265466 0.30787078 -8.26803 5.5365305 5.5634437 5.164078 5.3957396 -2.1181896 -1.9399474 -5.6156588 -0.5097668 16.506248 6.4538393 -1.0970725 0.6348354 10.77981 3.3612828 -4.612819 -22.571476 3.4193285 -8.600156 4.543997 6.5131745 -7.5139313 -4.6966186 2.8336859 15.7871895 8.482202 10.135433 1.7472087 14.547861 1.2692676 -3.262626 -13.93783 6.1853724 0.75460404 5.0054474 8.435436	Guttiferone F is a member of the class of benzophenones isolated from the stem bark of Allanblackia stuhlmannii and has been shown to exhibit antileishmanial and anticholinesterase activity. It has a role as a metabolite, an apoptosis inducer, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of benzophenones, a polyphenol and a bridged compound.
53477670	0.57349366 2.7156456 -0.38730893 -3.0497842 0.16908199 -4.620437 -1.0280228 2.8699803 -1.6188594 1.0166974 1.4715633 -5.0874043 -1.2602243 -1.0482161 -2.7039711 -1.6831604 -2.2696528 -0.7982565 -4.6779866 1.8907591 -4.3962684 -4.177118 -2.868004 -4.0478125 -1.3340507 2.3889422 0.858267 1.5216727 -1.4923047 -3.4263473 -0.0067122728 -2.591383 0.11436295 2.763792 2.901034 1.5543126 -1.6399335 3.0952199 -0.745122 3.9473956 -1.6090468 -1.6992285 -0.7691036 -0.19661146 -4.140727 0.9979439 -1.4705373 1.7664046 -1.5914778 3.2539275 2.2904084 0.7547568 0.53712237 1.3730035 1.6488863 -0.59722394 2.7464094 -0.30596548 -0.7187816 -1.9844034 -1.1357127 -2.9315727 3.979243 3.3719537 -1.0149333 1.745736 2.0709739 0.5697621 -0.5281174 0.8103099 1.3807825 2.6934881 -3.4192004 0.2683401 -3.090193 0.2684087 -1.125915 1.5497327 0.3707505 3.388383 -4.2668357 -1.9189525 -0.14336628 1.6427557 1.9184477 -2.6813524 1.3967998 3.3231301 3.397621 0.56966066 -1.2330528 0.4536326 -1.4741077 0.64212084 -1.4103559 1.355178 -0.35565865 -1.0633603 -1.165459 1.6458555 2.7684844 1.4439472 -2.014847 -2.2878323 -1.0681041 -0.82687193 -0.47745436 0.75291353 -0.24010982 1.6442511 -2.1335075 -1.6372945 -3.0800474 0.4436431 2.5640807 -1.4950719 1.1396981 0.89624715 2.5048294 2.6701014 2.311284 0.6051417 -4.3669553 -0.37673017 -0.40214658 -2.2698557 3.7366168 4.907147 -1.4851446 -0.36306384 4.9292636 -0.3319305 -1.799752 2.0822818 2.9728975 -0.8765133 -1.0859882 0.46283603 5.9173927 -1.2910484 -1.0625446 -0.32663843 0.7196561 3.3774078 4.7995076 -4.4809933 -1.0942984 3.7416675 -2.339148 1.3209151 1.3650845 0.57796323 -3.1765816 0.76880884 -0.28961357 1.6257627 4.7241707 2.903609 2.4478555 -0.25609308 -3.1291919 0.54008776 -0.9327497 -3.8268108 1.416155 -3.1555438 4.8152595 1.3462083 -1.2112032 1.2982422 -0.55420244 2.8849235 0.6864779 -0.9074533 0.027639337 -1.4067518 5.431716 2.8080778 -3.514279 -6.9507546 2.5692906 -0.5304058 -3.4587588 -0.22273527 3.1481457 1.9118997 -1.0085037 -0.27423406 3.1507509 2.8044045 3.3563714 4.6615906 -0.22134249 -1.4560802 -2.4039586 1.742511 0.39249703 1.8490199 0.5264213 -1.56747 -3.0527635 -1.0765646 1.6255155 1.620631 1.5958847 -1.5888984 0.88976824 0.21388829 2.0342436 1.5874586 0.13967374 0.06091015 -0.62980217 -0.79350483 -0.110026404 1.0876086 -2.5549626 -0.77943975 1.8668154 -0.586892 -0.54114234 0.89927155 -1.1224352 2.1862156 -6.9995904 -1.0204272 -2.7063162 0.21891843 -3.1081786 2.6728768 -0.2008396 2.9196045 -2.3788633 -1.8679627 2.236591 0.037571967 3.9997375 -0.6217261 -0.59678197 -0.83946544 1.3473272 0.16162312 0.23898812 -0.7327069 3.0038848 -1.2288471 -1.3673066 -0.23445648 -1.5486959 1.1181958 3.2303305 1.7976488 -0.7024813 2.758569 -1.30568 0.061550662 3.1829324 -4.305113 0.6733914 0.49323353 1.0337971 -2.3683865 0.962229 -0.46131688 2.6838377 1.0210812 2.4752097 0.4794241 3.520338 -1.5536798 -1.386442 0.5265955 1.0953977 1.462542 4.4549294 1.246572 0.70131516 -1.3068199 -0.44542545 -0.842204 -2.4349284 -2.0295255 -0.79252434 -0.3371079 4.333239 -1.4913733 0.16599569 0.74013454 1.9333544 -0.76083666 4.8048506 0.22937113 3.4297638 -2.58981 -0.8332876 -5.267035 0.03908816 0.6783863 2.0152864 2.052957	5-hydroxylysinate is the alpha-amino-acid anion formed by proton loss from the carboxy group of 5-hydroxylysine. It is a conjugate base of a 5-hydroxylysine.
1229	-3.1468277 0.6676487 -0.011383012 -3.4596574 -1.0492872 -4.218245 -3.5445423 -0.67156094 -1.864809 0.42046005 5.431801 -7.0622134 0.6612079 8.416499 3.5354636 -1.5782421 1.212743 -0.26883364 -9.251417 6.153103 -2.705191 -3.1039312 -0.7638866 -4.1066628 -0.6122559 0.7702076 -1.6370445 5.7407446 -0.72653496 -1.3883061 3.136688 -1.6244594 2.340876 2.3765018 1.2779154 2.3167071 -0.7158843 1.7376179 0.11053212 -0.2640085 -1.2229592 0.22493908 -2.3656719 -4.5322833 1.7396861 -3.4675758 3.983481 -3.4807796 0.5161887 3.9367468 4.424901 -1.043582 1.514757 3.4105186 0.39704952 1.1396296 -0.09393395 -1.7546642 -3.141293 -2.5295768 -3.2896469 -2.6141806 -0.54164684 4.0480623 -0.52362275 -0.61900955 1.7875888 0.2013391 -0.98058087 3.2523057 1.0028324 0.5364195 -2.8885338 -0.33377874 -2.8132863 -0.9113703 -3.6677358 5.295636 4.76036 5.9252014 -2.4648473 -1.2310846 -1.0929856 -0.055116244 2.6647875 -1.3543605 -0.27469057 -1.563599 7.4344788 -0.6153816 -2.8447878 -1.7356137 0.096388 0.0014677942 1.7891743 3.0191417 1.5856544 1.947912 -1.6375715 0.7744044 2.340351 -3.5554342 -3.87436 -2.57164 0.21819508 0.57513726 1.1292173 -3.894837 1.278112 1.057843 -1.5635604 -2.6410396 -4.47417 0.35761976 3.500657 -1.2180398 3.0449865 1.324096 1.0019242 2.8289256 3.0350525 -0.7129483 -2.438837 1.7944676 3.2052374 -5.519589 4.2205253 3.35036 -2.678152 0.3499549 5.2739058 0.1925419 -6.5280666 2.6122458 5.886629 2.8243415 -1.2444017 -0.86189866 4.579581 3.0457103 -3.5486712 -0.6320597 -2.6466386 1.0740263 6.2028155 -7.953894 -0.6887445 1.0299453 -3.7101097 1.9890721 3.4709706 -1.7392067 -8.734746 2.5575132 -1.6732199 2.6718447 4.877532 0.9540707 0.64498526 -3.718458 -3.280239 -0.12121687 -2.054081 -2.9891453 5.8187757 -3.666667 6.0161414 4.3603015 -0.68932366 -0.914365 0.6977985 2.6267958 3.234035 -1.6154817 1.3877919 -2.2510345 5.080693 2.837203 -5.2735095 -2.9537227 3.8982542 -0.17666918 -2.801305 -2.1014667 4.352711 -1.12078 -3.66488 3.8449583 1.4673928 2.309072 1.3573598 0.13553828 0.7704232 -1.9355305 -2.9595864 -0.95772964 -0.3835525 -1.9540704 0.86848986 -1.1212903 0.9463439 -3.91079 2.6432538 1.1991276 -0.036533806 -0.7228497 -1.6211202 0.27256304 2.2818415 1.8793052 -1.2096094 2.9927921 0.13538335 1.5170987 1.7236135 0.725675 -2.1581252 4.8589897 1.3055432 -0.32632333 2.6889913 -2.8543167 -3.9115636 1.8214157 -5.8518553 -0.98399514 3.6949658 -1.617507 -0.177778 -1.367789 1.8836854 7.032871 -1.3269271 -3.7288945 0.9184017 0.8452573 -0.6318763 0.3672267 -0.049770556 0.351881 0.41879207 -1.4848859 -0.4172169 -1.2363124 2.2970195 -0.29656568 1.4641714 -0.91117805 -2.1968808 1.1691129 -0.8513945 3.6300445 4.3386893 0.62377226 -3.6600506 -0.99168307 0.9693424 -4.269372 2.8253603 -1.9895014 -2.020914 -3.803629 -0.8219416 2.2461867 -0.89416516 0.71422267 0.38156933 1.8748863 0.73831314 1.764143 1.3020093 -2.8803947 0.96112317 4.2114263 7.079557 -3.2336287 2.7836275 2.7035332 1.2736523 -0.96732044 -5.887 -3.6326163 -6.927505 4.4464197 5.8805056 -2.1867769 3.7302904 1.0539467 3.4954815 -1.2899523 2.8208354 0.51805526 4.5986257 -4.474824 0.9784713 -3.0989213 -1.0130104 0.73185515 1.7872849 4.260509	2-(4-iodo-2,5-dimethoxyphenyl)-1-methylethylamine is an organoiodine compound that is amphetamine bearing two methoxy substituents at positions 2 and 5 as well as an iodo substituent at position 4. It is an organoiodine compound, a dimethoxybenzene and a member of amphetamines. It derives from an amphetamine.
73427387	0.7813052 12.776057 3.7977555 -11.322273 2.1026254 -18.393826 -7.3401732 8.421654 -6.094423 6.9273553 7.7192984 -15.06985 -2.4507353 3.4928377 1.5905966 -6.67007 1.0992073 3.156395 -24.661045 6.6966596 -12.311218 -12.205802 -5.237645 -20.266115 -7.351933 11.906345 3.640926 14.088674 -6.958541 -12.1509695 1.4084026 -8.265147 0.34712285 11.83075 16.150501 9.237409 -5.9545074 18.889763 -3.816041 9.047777 -9.198948 -8.928043 0.564847 -2.1539047 -15.715305 -0.9128009 -1.1360443 6.5662513 -3.0163112 17.310423 13.953484 4.623308 11.005561 7.112475 9.199831 -8.536566 0.8557863 1.0855688 -1.8466836 -5.1799154 -0.6603859 -16.08997 3.735412 17.033056 4.431436 1.6692473 0.6477654 0.95457786 1.0315213 -6.242256 0.56829095 3.9299407 -10.574546 8.547574 -3.89173 -2.0048666 -8.45858 12.481006 1.2477942 5.130667 -11.140271 -7.076408 0.62086385 9.886837 4.062306 -3.9268744 9.48046 2.4162824 19.625847 -7.213656 3.1600292 2.902432 6.222174 0.39581 2.4467025 -0.5615771 2.6220503 2.1512942 0.2801192 6.762338 9.653671 4.7538357 -12.848421 -4.221122 -2.787694 6.8160157 0.28494534 4.4063025 5.4801702 11.510146 -10.138584 3.8946538 -11.117508 -4.487751 9.723324 -8.098307 -3.0029926 8.156246 10.73422 17.00132 16.727264 5.8741627 -15.421054 -0.9220115 10.602772 -25.80158 15.806163 19.51221 -4.5603213 9.389952 16.432505 -3.7752414 -11.253893 11.083803 18.537785 -3.0702844 4.5892324 -0.7398653 22.371202 3.794725 -10.444769 1.9968457 4.3595786 10.459428 24.94693 -22.529453 -8.807957 17.58284 -16.654482 3.3965664 10.778849 -2.9818704 -17.513844 6.9989104 -6.386244 5.1536994 14.023076 15.375522 24.456778 -6.962649 -18.530392 3.7857587 -9.686906 -11.392819 12.513648 0.53870565 22.524265 13.016387 -8.572088 7.061984 4.3574996 15.721308 3.7771127 -0.8858249 -3.9826794 -2.0705621 23.084694 11.559348 -19.072609 -18.007202 0.96416926 1.840996 -13.833743 2.7758155 11.266274 4.4864693 -3.0212855 -3.0532706 7.565977 11.124401 9.834992 15.985854 -3.0971189 -2.149861 -1.6250339 5.517456 3.721324 9.259265 6.949129 1.2194046 -5.4862657 -4.0885534 6.6152596 8.817374 5.2254286 -9.620287 -0.08576326 -1.1532737 4.399765 3.6540217 -0.85032845 1.40881 4.7117805 -10.705209 -0.0013817102 3.2184868 -11.284927 -0.62943596 11.549322 -9.27152 -3.2940829 1.74527 -7.010231 7.8375874 -24.796041 -0.22945356 -8.236699 1.2584563 -7.8507314 10.451672 0.4291585 5.493674 -4.4488335 -3.5221858 0.6482623 -2.0001535 14.920414 0.24159512 -9.84221 -2.7616317 -3.5084844 -7.2400246 1.9793061 -4.7412615 9.373283 4.820315 1.9018368 -7.047513 -8.635463 9.520199 11.031753 3.8628423 -1.91915 6.9561386 3.2739992 -1.115236 10.558524 -14.308146 -11.877855 -5.3446865 -0.7198838 -9.709608 -3.3206365 -3.8974636 4.3721843 -1.0894263 5.564078 -4.7190127 14.27153 -2.7963495 -4.6758432 -4.9421744 0.062007755 4.780432 12.076394 17.495447 -3.758473 -4.4592147 9.979425 -2.7780197 -8.829217 -3.9319217 -4.054407 1.337789 17.14505 1.4105668 -0.57095337 -1.8735377 15.4043455 8.579391 11.665235 1.0125344 16.266647 -3.78859 4.2249846 -15.990932 5.849117 -1.328497 8.394211 9.333645	GCK152 is a C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has a role as a ceramide allergen.
24414	-0.06460367 -0.06753637 -0.3168751 0.016211122 -0.49895608 -3.0045173 -0.5891342 1.381371 0.3030839 1.581742 3.2735097 -1.5957973 -1.2786784 0.6207328 1.7570856 -2.8063989 -1.3805822 -0.7793656 -2.9822154 1.3228188 -3.4981828 -1.1710929 -0.7931064 -0.7933617 -0.39578137 -0.9191168 -0.023743846 0.3215655 -2.6750789 -0.6107118 -2.145579 -1.2274644 -0.40549818 2.0393424 0.31729835 0.81012005 -1.0226754 1.0516355 -0.5452113 -0.49333388 -0.5867753 -0.8143475 1.2077749 1.4237175 -1.3014202 0.81239533 2.6427126 -1.5052996 -2.5669653 1.0440924 1.6911544 0.48346 2.39916 2.0870104 -0.57557005 1.95672 -1.8713939 0.0473245 -1.4198937 -0.94352317 1.7591218 0.28993186 -0.627762 -1.2092111 -1.9120673 0.71020216 1.3330145 0.8288285 0.6371957 -0.0794262 0.98162156 -1.1096709 -0.28750294 -0.9343593 -1.5385638 -1.818757 -1.9602137 1.6343347 2.4562173 2.276144 0.8021955 -1.8585013 -1.7418982 0.6468344 -0.1895166 -0.6524533 -1.9131563 1.7523137 1.5241092 1.0713171 0.18486649 -0.10388998 -2.7151845 0.6205868 -0.80627 1.0882024 3.9596334 -1.348193 -0.88469094 1.4429103 -1.821921 0.41362044 -1.9409637 0.9784616 0.07846417 -0.4950242 -0.8478812 -1.6632591 1.0603033 0.06460291 -4.567836 0.5330754 1.2412355 -0.9178531 1.477673 1.382093 0.40627933 -0.7399714 -0.79625213 3.018692 2.4039447 -0.73927516 -2.492754 -2.4136117 0.68198466 -0.24461623 1.8933572 -0.66624296 1.0197588 0.83222115 0.62965405 -1.2662278 0.058277026 0.9469702 -0.15762925 -0.31071723 3.6730704 -1.7203131 0.86089593 0.74305135 -1.4648829 0.22903 0.089740604 -0.18120526 3.2803552 0.8343854 -1.5323381 2.2712874 1.1128472 -0.7887491 1.48633 -1.7598969 0.9252219 -2.230145 0.23198523 0.4199744 0.96625125 -0.8647839 -0.30216655 0.929176 0.13862172 0.36158714 -1.9960196 1.953525 0.62505025 -2.274058 1.2521566 -0.2213881 -2.1693552 -0.1698874 2.2333176 0.9406767 1.3238807 -0.1774365 0.12885714 0.5944183 2.4504194 3.0088432 0.91934496 -0.68029314 -0.29936674 3.1670878 -1.1309633 -0.10697904 -0.2922062 0.98747754 -0.11387479 1.3625283 1.1539382 0.56988925 1.9843309 3.0323071 1.3479443 1.4337566 -1.8880904 -1.504917 2.5027034 0.39067355 -0.84937656 -0.56777674 -1.5555607 -3.5615237 3.2018828 3.2594762 0.53739727 0.9468548 -0.1275414 0.62214535 1.3266778 2.8784406 -2.2033212 0.24235739 -1.0982169 0.7418835 1.47664 -0.82388693 0.37351805 -0.93957686 -1.4859451 0.34979305 -0.6869296 -1.1853168 -1.5514306 0.75439066 -0.24735418 -2.6458116 1.1269305 0.5492591 0.96402025 0.17864239 0.17534758 2.7971735 0.017747693 1.8535883 0.3725144 -0.3315004 0.7618949 0.048425183 -0.59091055 -0.637869 1.2887175 -1.8100123 -1.170644 0.15477453 -0.5273213 0.75579965 2.867211 -0.34249377 -0.93454325 -0.44381738 -0.17756441 1.3137337 1.5741453 0.18933237 -1.969976 -0.081403375 -0.05035721 -1.3313278 0.9121507 -0.9010638 1.0724884 -0.63589406 1.1357859 1.1926678 -0.254256 -1.6430061 -0.44197437 1.5890646 0.6592839 1.9957688 0.7555027 -0.5606735 1.0339402 3.8717146 2.9708896 -0.48222506 2.1834543 -0.6132705 1.1214328 -1.248214 -1.2491477 -1.3402297 -2.2567878 1.5986319 4.403539 -2.8046174 1.751568 -0.31951985 2.2515745 1.0079104 4.3817 -1.2216479 2.2335997 -0.9419365 -0.029150754 -1.080127 -1.1418695 0.73588216 2.7754161 0.5408383	Barium sulfate is a metal sulfate with formula BaO4S. Virtually insoluble in water at room temperature, it is mostly used as a component in oil well drilling fluid it occurs naturally as the mineral barite. It has a role as a radioopaque medium. It is a barium salt and a metal sulfate.
54586126	5.976506 16.166983 3.2486975 -6.006007 -10.354473 -35.801567 -3.8071463 -3.8079298 24.332937 17.542744 11.082423 -15.194874 -18.121828 27.350204 13.153915 -1.4923344 28.850073 -16.817156 -48.866028 24.098686 -11.20245 -39.852432 -27.199665 -6.3931313 -27.788586 6.511438 3.6889873 31.758911 2.5914712 -15.643951 7.8523903 -1.1705028 1.8876741 23.581903 43.588356 -2.9767876 -8.78442 22.02732 -5.5379133 -1.876466 -27.24949 14.797314 17.266003 -3.4591808 -7.4710207 -4.2639365 -0.8261509 8.755463 -6.078722 37.44525 21.088654 -16.964537 21.192518 2.545469 25.478857 16.221308 -10.15163 27.258617 -9.548413 -4.436522 17.693855 -22.086657 -5.4496975 32.025715 -16.730759 -7.2335873 11.487701 12.086211 3.6388571 -19.091558 -8.586215 9.793943 -27.828337 5.0498013 7.9473033 -16.024458 -31.013391 34.073677 6.1895533 12.353726 -18.517712 -13.080266 -8.392601 16.650047 10.808089 -12.382544 14.002406 -4.9572744 26.821175 -9.767011 4.304489 -3.5512068 -6.5838823 7.409766 -6.7817583 -1.0041285 14.219407 8.9265375 -8.28367 -13.733785 18.910458 -18.043348 -28.473616 0.6966988 24.274471 17.227053 -10.940476 -15.007542 -3.712014 19.743961 -20.873281 17.384426 10.180797 -5.6055837 34.312393 -22.966133 -7.6092896 7.2753315 25.870647 23.857496 18.069706 10.165248 -19.394934 -10.115118 22.016836 -49.10132 36.07463 16.676098 -25.952673 21.834402 -0.5304183 5.710254 -32.02233 27.36186 46.411808 15.020257 14.082193 -1.7819256 36.96555 33.613903 -19.33195 0.9899116 5.9964848 9.978501 35.541042 -24.658434 -22.799238 30.37549 -24.566133 1.868372 4.4091005 4.8543487 -22.065313 8.321324 8.527852 8.734859 34.187088 22.56474 40.31699 -15.243158 -37.178623 4.95929 -16.315426 -4.241903 -9.230539 -2.2775304 58.93971 17.732014 -30.37011 -8.580806 17.059391 29.124592 12.078677 -0.42040896 -10.16199 -2.939155 16.031664 27.606428 -8.047757 1.1386247 -23.662235 8.342084 -29.913994 -1.3334684 8.243419 -5.8281918 -4.953629 -11.0893135 7.8610797 -0.006678544 20.381966 15.780191 9.95498 2.769079 10.207177 12.191675 16.876291 -0.7891052 6.568163 8.947619 5.94927 3.920383 15.122775 34.616657 12.50328 3.7282226 8.003135 0.9540953 5.960401 21.78419 4.26586 -6.4243717 -22.607697 -18.522783 -2.5810173 15.56856 -0.6380264 -3.8168204 8.380952 -4.7887487 4.372487 -10.5088625 -8.959993 15.670443 -6.327661 -26.432964 -18.61495 11.17019 10.306899 15.598815 2.8661187 7.293552 8.741867 -1.8008536 -1.1073306 6.328686 20.78291 -1.830043 -27.254887 -24.012693 -13.201119 0.45520854 -9.191981 2.1441784 5.2168345 -0.143278 -0.43696854 -1.1608869 -10.932452 -13.109803 6.158794 6.4927034 -17.44406 10.066145 11.37025 25.09049 6.0335646 -29.159204 -5.308804 8.968665 -24.048697 -7.033645 -3.8924508 -3.2365222 -2.7212732 -13.029788 14.641749 7.482799 21.163563 -6.9725943 3.6834238 -3.3124485 -3.1045504 16.81236 30.679634 19.52214 -4.1957026 -5.83077 5.8972692 2.944229 -14.281635 -8.726131 1.8059807 2.4334397 11.946919 -21.457375 -24.941692 -7.6277914 29.418356 12.215266 15.073365 -13.113797 46.45877 4.2736454 -2.0137248 -41.833603 -0.13860059 -13.410542 16.60936 14.593654	Gordonoside J is a triterpenoid saponin that is 3,15,16,28-tetrahydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucosiduronic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from an angelic acid. It derives from a hydride of an oleanane.
10363838	-1.139684 4.926799 -1.555124 -9.357358 -1.048247 -10.725714 0.053495273 6.208025 -4.011491 1.6461095 2.5274637 -10.139665 -0.15815145 -4.9514194 -3.5583594 -7.1976805 0.3768182 -1.6919559 -9.199508 4.7672567 -7.1865206 -7.2689605 -3.9152324 -8.676594 -2.9890685 3.8840048 5.22528 3.898581 -5.569069 -9.837911 -1.8046565 -4.292895 2.6303005 9.768911 3.283072 5.878636 -2.4368174 6.993238 1.7164536 12.226677 -4.371875 0.68657523 -1.5930248 -1.7244631 -13.669805 1.0863206 -1.8431568 4.4809275 -4.5071793 7.225566 5.323214 3.0742536 1.0791342 7.0745316 6.0136485 -0.054204565 3.8758543 0.3542117 0.11744266 -3.4104807 0.29240093 -6.263644 7.86786 5.9721055 -7.6884823 5.379682 6.172178 3.1225824 1.479503 1.6241336 3.59222 7.298465 -8.803543 0.5147508 -5.0631924 -1.95723 -5.1735616 -0.51282483 1.4196438 7.522757 -9.090857 -7.585927 -3.9314814 6.8731823 6.4774027 -4.296941 -0.8789102 7.3131027 5.321562 0.33467454 -1.8763874 2.453618 -0.535504 6.2081113 -1.0007354 1.1060762 1.498356 -3.0579188 -4.6114206 1.8504336 3.4277887 2.4018524 -6.154858 -6.2290635 -2.2540183 -2.3845797 -3.7238355 0.090610035 -0.7665697 6.644633 -5.917253 -3.0494754 -7.617358 1.3423672 0.5875373 -2.4862404 3.9941478 5.8673506 2.5024326 7.773934 3.6243415 -0.10710506 -6.3089232 -1.7845285 2.6943443 -6.963991 10.550251 11.469657 -2.2019901 2.0595584 11.5036745 0.67767537 -6.6188273 6.8030434 7.665392 -2.249365 -2.8506093 0.1940552 17.373756 -0.61595684 -1.6607332 -2.7219882 2.5984755 8.344216 11.151019 -13.142506 -4.149231 6.6804457 -7.5562725 1.4839139 2.9830315 -1.1595501 -7.294352 2.7221508 -0.50625265 1.0237767 10.534717 6.4053936 10.156313 -3.2698445 -13.656979 0.83097106 -3.2649453 -7.319242 2.456629 -8.853862 13.68608 5.143336 -6.595248 1.3875358 -1.7418269 5.86411 3.4026768 1.6547663 -0.46486586 -3.7246847 15.304667 10.683856 -10.761048 -13.828045 7.440004 -4.243035 -7.8966594 4.549772 8.104049 5.2450314 -4.6503997 0.71597034 5.1887217 7.204589 10.443916 9.415648 2.9521651 -5.561607 -4.8081427 2.338408 5.4911613 5.2319956 2.7418358 -2.7564266 -9.133739 -3.3641384 2.3086965 6.9622965 -1.7079339 -4.259604 6.12766 4.1922083 6.1213646 5.843173 1.8589611 2.5463383 0.7855517 -4.287668 6.2223577 1.587395 -9.60584 -2.113687 7.8775897 0.63413584 -0.5935971 5.791271 -7.6968117 6.133872 -13.071165 1.6603048 -4.1311517 4.563587 -8.880417 6.072737 0.37718278 2.239835 -10.279057 -4.8916426 2.546208 4.1189137 8.440437 -0.922034 -2.4225554 -0.31331527 3.76858 1.5361543 -2.3334193 -0.54497564 2.3520124 -6.997594 -0.1494081 -0.99001217 -5.4735665 2.3787634 10.547678 2.4902735 -3.7099724 5.188099 -2.918218 1.5933576 10.784227 -4.8877926 1.4137774 -3.0227957 2.1241455 -9.374306 -0.88518876 -0.23147696 2.5118682 1.8606809 5.139204 2.8263946 7.418128 -6.204549 -4.847222 1.7844107 6.693013 6.4318666 6.972349 0.85176724 -3.0167298 -0.35961354 -3.6743112 -2.4250305 -7.731137 1.1010262 2.13891 -0.0153811425 7.3791857 -1.5329677 0.69825166 0.79561293 5.552261 -2.2213356 13.330113 -3.14447 6.3986764 -3.545475 -2.1839678 -8.88504 3.4073575 0.28076643 7.8904443 5.67253	Glu-Glu-Gln is a tripeptide composed of two L-glutamic acid and one L-glutamine units joined by peptide linkages. It derives from a L-glutamic acid and a L-glutamine.
5775	-1.0431685 5.503758 -3.539404 -2.0816627 0.41568005 -3.7595599 -5.8859105 2.728163 -7.098523 3.56784 5.09069 -5.706801 3.280956 6.858076 4.1235046 -1.288725 2.5452292 1.7386413 -7.3039827 4.0080433 -5.7298408 -1.5104191 0.61077446 -6.801177 0.43625554 1.0009205 -1.9502811 5.4627953 -1.430885 -4.3765087 -0.7838048 0.70396477 2.8468628 4.4371886 0.30171162 3.3671293 1.3419218 1.8275956 0.7112458 -1.479307 -2.1548364 0.95249337 2.2602785 -4.343391 -0.8798089 -1.0957513 7.621877 -4.68857 -0.7972969 2.7287054 5.7893414 -1.1258091 3.6778173 2.9180882 -1.8494327 0.49385276 -3.1432989 -4.808305 -5.759912 0.9760077 -1.3556174 0.20157684 -0.6055652 2.3573442 -1.6280224 1.6686748 -0.9809972 0.5071118 -2.1872132 1.7157004 0.4780587 2.5257292 -2.0146866 -0.8176465 -1.0538007 -2.0111265 -2.707136 6.285097 9.070413 4.8636394 2.8891091 -3.4588609 1.6875273 0.54213893 -0.27884513 -1.7147748 2.9847152 -1.8871124 8.621226 -3.3767958 -0.21571404 -6.0967603 -1.2310549 -0.04821412 -0.12952054 3.6700966 -0.6959428 -1.2726552 -5.2118187 0.46196496 -2.5893552 -7.321668 -6.178682 -2.4088826 5.2328687 0.9362218 -0.30882728 -4.302434 0.41414815 2.892093 -4.5457115 -2.732032 -4.092083 -3.40995 6.090214 -4.1743155 3.5394225 0.95180994 0.14533277 6.336851 1.035939 -1.2926555 -5.8579803 -2.9531124 9.168775 -7.260167 6.2385798 5.647565 1.1191795 3.1294222 6.1123466 -0.32088315 -9.537365 1.5637034 7.4616394 3.6110413 -0.50119364 -5.0931244 1.7218851 4.396549 -2.6778212 -0.34423333 -0.20657721 4.3462715 7.5155883 -5.1193395 -0.9980792 1.7758158 -5.808888 1.6774168 6.951804 -5.384808 -11.918372 1.5997515 -2.7387266 -2.9996655 4.48533 -0.7284174 0.26804152 -8.256818 -0.01482901 -1.1817826 -6.988767 -1.0470719 4.636156 -3.1546142 9.457995 4.745846 -1.5832961 -2.7131658 -1.3000963 -2.4486752 6.4892507 -0.7502102 4.487756 -3.8884244 2.6851919 0.94181055 -5.09427 2.5116034 6.955184 0.6742104 -5.918358 -1.5407472 5.099384 -0.6049435 -6.4793005 3.9034214 -1.6027629 0.5451699 7.5188217 -0.014512613 -0.22210413 -2.3198445 -5.459692 -2.8344252 3.1305695 -1.3435808 -1.2432247 -0.5371049 3.4864001 -9.885675 2.2796237 2.0538218 0.9833135 2.4119225 1.2086886 -2.4897664 4.596429 4.285325 -0.9521848 9.286453 4.3790274 2.1316574 7.520895 1.6512012 -0.80037487 2.3014934 -1.9931412 -2.4692721 3.5749824 -11.087194 -6.919427 -3.031959 -7.139226 -0.91146064 7.400378 -4.33496 1.6125492 -3.7931044 0.9989084 8.555026 3.2344794 -3.1693115 -0.6953261 1.9702326 -3.463432 1.9272249 3.0952027 -1.2564772 0.8884728 -6.078341 -4.813101 1.0328776 -3.56368 -3.6614394 4.732944 0.71511436 -5.185028 3.1527545 2.2891514 5.26716 5.14121 0.9217776 -4.823152 0.1202538 4.52457 -5.090091 0.456701 -6.883445 -2.2654154 -1.5410064 -6.320956 4.955967 -8.443672 -0.7233168 -2.2745578 0.31519037 2.007865 6.6484914 0.89421666 -0.6001275 0.46133056 6.71344 9.42315 -7.1528025 2.5819685 5.0051413 1.0759854 -2.083765 -7.9313188 -7.8904505 -3.9903514 7.2500167 3.2682126 -3.551552 4.055478 -1.5428944 4.652327 -0.25172105 1.0185908 0.2870763 6.298721 -2.444765 1.9803236 -4.163097 3.5403235 0.61232144 1.1236819 1.9381542	Phentolamine is a substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. It has a role as an alpha-adrenergic antagonist and a vasodilator agent. It is a member of imidazoles, a member of phenols, a tertiary amino compound and a substituted aniline.
91856628	-2.327127 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.91676736 15.456633 4.9076033 -1.6525576 -7.154688 -12.516331 10.375101 6.412874 -3.263135 6.6705704 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268465 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.2094176 -6.1807647 2.5901737 -1.5200398 4.106867 10.553971 21.651543 -0.8504305 -6.4560146 11.793383 2.688532 -0.27513066 -14.779298 3.548127 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929898 0.50187653 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477346 -2.0348852 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.634663 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.5079725 -1.5093744 -0.9675826 2.2456665 -0.8849634 -6.8859825 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127221 12.198043 5.784292 0.05041632 3.8765001 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976498 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916312 0.7550255 5.9930053 4.4381948 26.932392 -7.2063165 -10.398539 18.721075 -15.527658 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696689 -2.9476354 -0.7403698 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.742531 6.607508 2.2565207 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064288 10.499933 2.9981654 -2.3677135 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.50390995 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394155 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.533235 -3.2487824 -1.6534991 -1.437134 10.91601 3.7739246 1.395242 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710343 3.9322748 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372954 0.2677956 0.45074913 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.7428737 -5.876205 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.9200106 9.933538 4.575466	Alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-D-Glcp is an alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->4)]-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-maltose.
44140558	1.7544885 4.088953 -2.581448 -6.413653 -0.2783168 -2.108014 -6.9623446 6.6977715 -2.683311 2.889965 9.194159 -11.250631 1.165578 12.079158 5.515118 -6.6126747 6.878941 -1.232677 -12.237203 3.7812083 -4.9857316 -6.5844617 -1.1645496 -6.2759714 0.6094108 2.1973026 -0.21640927 7.4402413 -4.590046 -7.5938606 0.032438837 -0.96094453 3.2267807 7.5963993 1.600133 7.3485503 -0.5089693 7.086581 1.6940562 0.38295686 -1.8372711 0.030141175 -0.45910147 -8.695902 -0.16027382 1.0716747 8.008538 -3.7176228 2.1728675 8.55415 5.54156 -1.4496329 4.192776 7.5755844 0.53447795 0.04054766 -2.6243439 -5.517293 -4.0575447 -0.98970664 -0.40782565 -4.645069 0.17645416 3.0641212 -1.2959766 1.0956068 1.6135166 4.0480633 -0.25101852 2.3661788 4.1788893 -1.9728386 -5.0106645 -1.2126845 -3.1605196 -2.208996 -5.7043624 7.929817 9.72834 8.251769 -0.54659814 -3.901993 1.1968756 4.8425913 1.3764594 -0.6539459 -0.37952852 -0.47254285 9.536662 -4.2992735 -2.5784028 -0.9265233 -0.3237409 -0.9811268 2.0236378 2.0642085 1.991945 1.4675485 -2.0323327 2.4678392 -1.62574 -8.003353 -7.5459504 -0.95315254 1.6386751 1.6154642 1.6627177 -4.9383035 2.429127 1.6386825 -6.3666954 0.5465117 -5.1575036 -1.7771876 5.4286923 -4.1381245 2.624903 1.331968 1.977399 10.364524 7.5019293 -0.16317049 -4.167403 -3.2304916 7.728113 -9.477727 8.196452 4.7565384 -2.5688179 4.5362115 7.35201 0.15883046 -8.928982 3.3702254 10.213563 3.5591033 -0.9845265 -1.7789558 9.22991 10.210246 -5.521404 -3.7076662 -3.7704213 4.6944375 9.132857 -10.252253 -3.1498585 3.906432 -9.363781 1.2363262 6.2921185 -2.6638591 -15.015506 2.438541 -3.6032393 -1.2243695 6.1623564 4.671874 2.9842358 -8.250083 -5.201563 0.12646152 -5.715338 -5.3562756 10.968699 -3.2735026 7.5079627 7.6909146 -4.1015453 -0.9835962 0.7444308 3.3211288 6.2293344 -0.6031323 0.091167584 -1.8224273 8.720306 4.6666627 -4.218933 -0.9943934 5.986491 -0.9496621 -6.2131124 -1.388158 4.478429 1.0294421 -7.289223 5.2969747 0.61358625 2.9067647 6.382581 2.1323104 -2.4872699 -0.187158 -4.9776883 -3.7888026 0.46041223 -0.92472625 0.42807442 -1.8389233 -0.8902302 -7.125144 0.8336667 4.8371396 -4.910372 -0.00034877658 -0.7319364 -1.7518785 5.5858636 3.0023854 -4.411559 8.874238 3.5660157 -0.06223859 4.782034 0.6647474 -1.8967323 4.5153065 -0.19031745 -2.9614825 0.004037982 -5.472036 -9.5762415 -1.1506463 -8.985457 1.1244808 8.432928 -4.4064445 1.764248 -5.644703 2.4216938 9.090286 1.3181577 -6.4518085 -2.3220432 1.084014 2.112632 1.5147241 1.8823954 -0.5421398 2.921572 -6.1909585 -4.7378516 -0.17586467 -0.20132887 -3.412857 6.903868 0.7684928 -5.552967 2.2353382 2.956611 5.2555304 6.4084487 0.38255435 -3.413352 -1.7247565 6.112225 -2.854208 0.3018495 -11.641146 3.203114 -4.5086656 -5.9029994 5.4621315 -6.528528 2.7133296 -0.23310183 -0.9405375 2.1768763 5.016217 1.8711886 -2.560602 3.755287 8.358955 9.226259 -4.772219 2.9361234 5.994048 3.2662506 -0.605541 -8.436968 -5.879752 -2.277979 6.8323526 7.638091 -2.6174378 2.9052598 -0.26806617 7.872579 0.7194037 3.5777586 1.1742654 7.1904535 -5.591202 2.2815635 -6.9828844 1.0546176 0.87563956 -0.325503 4.553294	ATTO 520-2(1+) is the cationic form of a fluorescent dye derived from a 3,6-bis(ethylamino)xanthene. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid.
5276374	1.2036662 4.8048663 -1.8444519 -4.222015 -5.5872355 -4.643904 -1.4221991 2.2625594 -0.32829484 5.2964616 4.0172215 -6.9823623 -0.45723763 5.1601067 0.13350277 -2.2898393 6.0958414 -0.9806861 -11.697174 4.231075 -5.0404353 -9.015843 -4.994622 -5.538088 -4.5980625 1.1599588 1.40454 9.724526 -2.3647015 -7.0649815 -0.13787556 -2.4489322 -0.37524635 7.6820316 8.898572 1.9604567 -2.395283 6.2804503 -1.9695398 2.1452112 -4.654474 1.1983988 4.2564096 -4.623333 -5.5872183 -1.7091258 1.2352653 1.167882 -0.45244443 7.610293 5.884661 -2.6155512 4.040171 3.0853696 4.0663595 2.237325 -1.9888736 0.017378509 -2.0251205 -1.8155516 0.19170949 -4.4371347 -0.016952984 10.81916 -2.8900464 0.56337494 4.2013016 3.540421 2.3332865 -0.5560625 -1.7456875 4.880197 -8.181839 0.6538815 -0.3744013 -4.2688813 -5.8984737 7.8893056 3.797993 5.461298 -4.938596 -2.4896533 -0.0798859 6.3639164 2.1398218 -4.337536 2.9632506 -1.1687487 11.476347 -4.902464 0.47341913 0.9543064 -0.31759843 1.3834312 -2.6420896 3.4885778 2.1454253 1.117301 -1.4775732 -1.9479234 4.175415 -4.9340663 -8.145614 -1.723531 3.2689388 2.9696555 -3.2370427 -3.4693255 -3.1956847 7.1675034 -5.574181 -0.33496395 -2.3983755 -2.7322721 4.604038 -4.579071 1.2780138 2.583403 4.4170294 7.7276263 3.0960484 2.3655207 -5.7949705 -1.1054066 4.459018 -10.319575 11.2585535 6.605813 -3.1419847 5.5900226 7.8392673 -1.0356305 -10.485927 5.542432 10.652972 2.3338437 3.0622823 2.3994062 12.1882715 6.5717287 -5.53162 0.23844436 -2.1181242 4.3674216 7.169469 -8.667705 -6.77044 6.8803077 -6.9627185 2.1641927 1.1724582 -0.9233513 -10.886643 2.1890109 -0.06968968 -0.6772596 9.3656 5.608325 6.7198997 -4.5818305 -10.031177 1.5813028 -4.7831516 -4.251679 -1.781753 -3.562969 13.1161585 7.1118855 -8.793409 -0.4323535 1.3985769 6.960695 2.3830442 1.6228447 -3.4911325 -3.2010689 6.85553 8.586245 -4.75978 -3.1437101 0.39019376 0.19304535 -7.8954816 1.2177461 3.1750762 -0.73632705 -4.3955507 2.776413 1.7124392 3.0008597 5.2475696 8.20691 1.6862721 -1.7520795 1.2449358 1.1312606 5.567297 1.9862481 1.8859859 2.397239 -0.8317728 -1.9573182 3.9959278 8.033611 1.5926386 -0.16564845 1.955625 -0.7109887 2.6238132 4.705425 0.87382877 1.419837 -0.21429309 -5.169018 3.4345894 2.4146817 -3.141993 -0.19402683 3.0459254 -0.15211809 -0.07353241 -2.701531 -3.856671 3.688773 -9.691289 -2.855146 -2.0472674 0.9476616 -1.3680819 1.6357262 3.7700057 3.0034738 -0.25437555 -2.8102431 0.4166266 2.6039581 4.390262 -0.0152350925 -3.2181954 -3.644246 -2.4200075 -2.2342303 -2.5394917 1.1185448 -0.4507321 -3.3049915 1.5409815 0.86811024 -3.4787881 -3.0066237 5.8549247 1.6828059 -1.5121025 2.7759492 1.0824019 1.2221055 5.5598373 -5.8998847 -0.96867704 -0.82646364 -2.4178731 -3.6476877 -4.953369 -0.5640205 -2.52389 -0.26791638 3.052693 -1.9477359 5.4324965 -1.9572489 -1.0660267 -2.734506 1.0637 5.690468 7.4951353 0.6821723 0.012373466 -0.40928233 0.161039 -3.69285 -8.800881 -3.258992 -0.88256997 1.7884722 4.967831 -5.4005594 -4.4254537 -0.4346053 8.3508625 4.103547 4.0449023 -1.9174669 10.138943 -1.8996352 -0.78071743 -10.406147 3.6500182 -1.1939114 2.7786896 5.793213	Cytosporic acid is a monocarboxylic acid that is 3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid substituted by a (2R)-hexan-2-yl at position 7, a hydroxy group at position 6 and a 3-hydroxypropanoyl group at position 8. It is a fungal metabolite produced by Cytospora with HIV-1 integrase inhibitory activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a beta-hydroxy ketone, a cyclic ketone, an enol, a primary alcohol, a dioxo monocarboxylic acid and a member of hexahydronaphthalenes.
5464032	-3.915104 4.576904 0.98328215 -0.46510535 1.4821386 -14.914979 -2.7582562 0.70693177 2.356973 5.8026185 1.7707179 -7.061433 -3.4802575 7.3992567 6.6800604 -4.1081653 2.721293 -4.1310153 -17.654215 8.756062 -6.9037685 -6.848677 -5.7837315 -7.5355396 -3.6575375 0.8152816 0.216663 6.607869 -4.9556613 -5.97653 -3.7568502 -1.2248368 1.6632679 7.251752 7.274239 3.6461506 -3.5235584 7.7137976 0.63466316 0.86385524 -6.6458955 1.5123087 2.4321182 4.157414 -6.452265 -1.9938375 5.2223125 0.372897 -2.9183426 12.671973 6.448223 1.1912384 8.270135 3.1000218 5.8824787 0.7676725 -6.096058 2.5479949 -3.2477472 -1.950805 2.6084507 -6.4968486 0.1767895 4.8783445 -5.06255 1.7337462 -0.437414 1.2058127 -1.1600082 -1.4109635 2.0796194 3.4022858 -5.0798955 2.0245643 -1.6568663 -5.5261493 -11.210693 8.903134 1.4881278 6.1375365 -1.4861984 -5.4071703 -1.1496217 3.4772208 -0.48797885 -1.3595839 3.6579099 1.3882781 6.7454667 -1.451366 -0.46084043 -2.3337615 -1.3147811 3.4013495 1.4624738 -2.818787 5.875956 -0.4085944 -3.2764173 -0.37792793 -0.3852372 1.8108454 -9.515285 -0.20354018 6.117673 2.3738508 -0.18220514 -1.0305928 3.137635 3.2536821 -8.004421 1.1007824 -1.3449681 -3.6954677 6.946989 -5.3895216 1.6350553 3.579937 3.857137 9.143768 6.509619 1.3300455 -8.642821 -5.1128755 8.153909 -11.414935 10.444932 5.3692923 -4.1677566 5.320771 4.3497186 1.114295 -6.0989194 9.40193 10.273303 1.0187553 1.9009813 -4.966439 7.495282 7.202639 -8.009314 1.3256357 2.8565977 3.3486152 19.589855 -4.8902464 -5.8421073 8.10394 -9.37194 2.9707248 10.202395 -4.2970614 -7.079117 1.352519 -0.6366642 4.2704577 8.612897 4.267063 11.643593 -4.935156 -10.735472 1.0450649 -6.964163 -0.2889607 5.148293 -2.2733953 18.580288 5.1258583 -5.7839622 -1.7837499 4.988618 5.933058 7.005263 -0.65011555 -0.5261152 0.29802933 11.943178 7.890314 -5.633291 -3.8782787 -0.12732029 3.8680162 -6.4347005 -0.7265586 3.785768 1.323613 -1.7845678 -3.404779 2.3334641 0.35778642 8.787656 4.0101657 1.8837914 2.0255818 -3.3181653 2.2438664 3.0298295 2.6925845 1.4741142 -1.0555143 -2.1540873 -8.887417 6.0923233 8.323559 3.1592848 -0.09687118 -1.0484116 -1.2121036 4.594505 5.89955 -1.4304087 2.9435296 -2.4872727 -1.120404 0.6665244 5.9047585 -4.068827 1.217699 2.1641164 -6.665846 -2.586349 -4.5685387 -3.5332859 4.108615 -8.167767 -4.92473 -1.4471781 2.2126973 2.6843634 1.6181417 2.6935918 6.721452 2.3413205 1.2517655 -3.3285005 0.03674361 6.0776153 -0.2758264 -8.087406 -3.4312136 -0.6777563 -5.584034 -0.67571586 -1.2345743 2.2094297 0.31468657 5.1269274 -7.244793 -4.3534307 1.1468775 2.2610164 6.5647645 -0.7480749 1.5837531 0.4354167 3.665762 3.4184358 -10.794486 -4.181106 -1.7323703 -2.3263245 -5.425568 -2.337773 -0.32190955 -2.6928976 -4.9175873 3.3700948 4.306801 5.8131175 4.0478115 -0.5185681 -2.6309683 1.3818763 9.359313 13.580299 3.8108773 1.5706133 -1.3373137 4.348422 -1.0540593 -5.631015 -5.99119 -3.5981236 3.9047256 10.931588 -6.689408 2.9483361 -2.2514381 11.428172 4.1704264 7.5186987 -3.286963 12.202914 -1.9129237 2.6645017 -7.64895 0.15134138 -0.4394647 7.785906 3.906196	Gluconasturtiin is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It is a conjugate acid of a gluconasturtiin(1-).
13344	1.9837198 -0.21499161 3.487393 -2.1983237 -4.94846 -6.0274043 1.2191024 3.1228762 -0.22959554 5.3919797 2.227787 -1.07903 0.16853303 -3.6337228 -1.37844 -3.3319688 2.6957138 -1.4011947 -2.406043 1.655893 -6.1513195 -4.5568395 -2.0394793 -5.7335124 -1.9116864 2.223583 2.6587985 4.2905636 -1.8122785 -4.3996167 -4.357096 -4.5647936 1.6629962 3.8999288 1.3391954 2.5666347 1.6930015 4.5709195 -0.1352116 9.413948 -4.111906 -2.4232633 1.5037339 0.02779181 -2.1256733 3.1511803 2.680273 -1.6721423 -3.9467332 -0.2507758 5.4251165 0.6627585 4.4554677 4.252496 4.0804434 3.5324183 2.6190994 -0.9978475 -1.4284556 -0.6800087 3.6022117 -4.0322156 0.16472097 0.6780091 -0.45218152 0.40435436 2.7790272 0.782471 1.799569 -1.6267265 2.9690835 1.6162645 -5.7076554 -1.1403155 -3.6615012 -1.9370418 -1.4490963 -1.4682617 1.4315557 0.81539154 -1.1714821 -4.588188 -1.586178 0.07629636 2.4027927 -1.9204069 -1.5130708 7.3551903 -1.0902858 2.383619 -1.946734 2.031682 -0.90180945 1.9638367 -3.5843673 2.004411 1.7646489 -0.66187525 -1.2389582 -0.07658655 3.396829 -0.8337889 -1.6342732 -2.055219 -4.0283146 -1.157558 -1.5106621 0.7487693 2.204469 3.1460228 -1.9313968 0.17630744 -3.5401895 -0.7685095 1.7990117 1.0318792 1.0330443 -1.3059855 1.4997433 1.1328945 4.9581513 -2.4801145 -2.427294 -3.459276 -1.4592094 -2.5985684 3.0836422 3.5035188 -0.25667292 2.8250499 2.6597095 -1.8014102 -4.2858043 1.794435 3.0523868 2.7586782 2.6515763 -0.3716782 8.591268 -0.14944427 -2.2664056 -0.8015977 0.39166158 4.967862 5.31263 -6.043235 -0.78012764 4.13709 0.8418307 1.0392022 0.625792 -2.185612 -4.761936 -1.0784882 -0.6385783 1.8935738 4.1270437 1.2749445 3.793863 1.276999 -6.009824 2.0067852 -1.9602299 -3.7297342 -0.2198518 -5.367266 6.004637 4.233393 -4.137624 2.1103327 1.1984555 2.2355592 2.4245157 2.4628797 2.3079834 -1.7647387 5.2155576 4.972011 -0.23280802 -2.5358038 5.303083 -1.5204816 -3.4617617 0.90610516 0.4281076 -1.360675 -4.6274824 3.823793 1.0302217 2.6395135 6.4671936 4.711913 1.5608308 1.6032635 -3.5355759 3.9549983 4.3157725 0.35985133 -0.07284607 -1.4811524 -6.367144 -2.3593476 3.289832 6.462298 -3.0835173 -2.4519784 3.2377467 1.3247001 2.387681 3.1257849 -0.14099675 0.66884536 0.67705154 -0.31905246 4.095601 -1.6437277 -5.9041457 -2.7766638 2.8064053 1.6852739 1.7220271 -0.112061076 -3.908096 3.5851963 -6.3107996 -3.193419 1.2992375 2.5974152 -0.89984584 -1.7628828 2.5837307 3.2127926 -2.7223628 0.15207529 1.2343043 0.7367622 4.3981047 -1.9706973 -1.4324406 0.42614004 4.2845287 0.17361939 -3.3772533 -0.74917126 3.19867 -2.2759938 1.4613073 3.1096063 -3.6087222 -0.73210716 5.929711 3.8464398 -0.28008392 2.5762637 -2.6273274 0.03868231 3.337453 -2.785862 0.27355382 -1.5571257 3.066098 -2.1397016 1.7858759 -1.269452 -0.6915435 0.5000333 0.8139175 -0.93649757 4.4481177 -1.1164398 -0.31208634 2.361034 7.114211 7.1782875 4.485728 -0.4276082 1.001345 -0.99477375 -5.6809225 -1.4931829 -3.7978146 -0.30552667 -4.3465395 -4.004966 3.8987682 -3.1632252 0.9871111 -1.7921876 2.1497164 0.72048074 10.544313 -0.013989992 4.066242 -3.7866802 -0.9232296 -5.2521195 -1.1661732 3.2578285 8.648797 1.3871772	Potassium citrate (anhydrous) is the anhydrous form of the tripotassium salt of citric acid. It has a role as a diuretic. It contains a citrate(3-).
20849232	6.7365403 10.613874 1.7752352 -8.258306 -2.7929797 -9.15771 -7.458178 5.3134823 -9.351978 6.1391277 10.99925 -8.463181 3.7114744 3.4300115 1.4727976 -6.5391083 3.9739537 3.165325 -15.499184 4.6657968 -6.3066106 -7.818976 -3.0386896 -9.92798 -6.785384 4.6733203 7.5951805 10.633549 -6.0543585 -8.859904 -0.94766545 -4.7167125 -3.8670204 6.4061923 13.317635 7.5706873 0.028836563 5.3761506 -1.1430635 5.185814 -0.30842724 -5.6168895 0.23297907 0.121502504 -7.343972 5.2409706 -1.6961253 1.8509189 -3.1414788 1.8230848 7.740277 5.4028788 3.9094572 5.510044 0.94999206 -3.2318585 -0.40965402 1.2013613 1.8472087 -5.203522 0.83493924 -7.990222 0.72107244 8.489464 2.5153413 1.0004107 4.0271754 -1.0188485 3.7926877 -7.216811 7.1097646 0.65853214 -7.6460114 0.91850483 -4.4443026 1.9058597 -6.320774 6.181441 2.036837 5.376144 -5.459068 -0.5975654 1.3340815 9.298713 1.7576184 -3.6921637 -2.496065 0.28483132 9.959402 -2.6145163 3.4433465 2.0002952 4.8626657 -1.129631 -0.6485694 4.043162 -1.663754 0.07620841 -2.1153944 3.0343328 5.878193 0.615175 -6.324378 -4.2761984 -4.137997 4.947769 -4.0248666 3.7402525 2.7478697 4.670311 -5.432556 -1.6233717 -10.328995 -4.5909896 0.37831017 -1.3527732 -6.9091268 6.8450923 6.039494 10.053443 11.965262 -0.0067398846 1.0510039 2.3352156 5.6561384 -13.622713 8.867223 10.694814 -4.028781 4.8307896 9.151809 -2.6010756 -5.040456 3.0144992 7.913593 -6.66388 0.8520104 -0.1941793 13.706489 1.6247053 -2.3462224 0.7001374 3.4365747 6.4276934 9.050212 -14.180458 -3.75318 6.525654 -4.738519 -1.5889091 -1.856179 -1.8111992 -9.718433 4.0882215 1.6989162 -2.9414227 0.46748132 8.982482 12.249173 -0.7041271 -10.075825 7.613023 0.7506472 -6.0992517 8.253613 -0.21287696 5.194312 8.35136 -2.4665534 5.0242276 -1.6659367 12.686304 -1.9044865 1.9959332 -4.72639 3.3063488 12.975431 5.525246 -5.496925 -8.827773 3.4018912 1.0665655 -10.357591 -0.08906412 5.2927856 3.6323576 -5.3597794 -1.0933024 3.247644 6.913311 4.605512 12.388408 0.89154804 -4.258195 3.9757607 5.6940994 6.7957554 2.579361 5.3290014 0.7946834 1.9408975 2.7395623 1.4271165 0.23805454 2.9923825 -4.2316713 0.9823312 -4.9563003 5.6953473 -1.7305137 0.50981057 1.9509711 5.880285 -5.3950157 3.3228192 -2.6034973 -0.77350044 -5.543642 6.0620446 -3.356874 -1.9840114 7.021184 -3.5551906 3.7132435 -13.316026 3.003382 -6.767837 0.8826071 -4.007395 6.7580075 2.246666 2.9314473 0.4340393 -3.341555 4.9681563 -5.380403 4.244506 -4.570262 -5.9483314 -8.69037 -3.712155 -2.33861 1.6453748 -6.1027584 3.8796566 6.6375713 -4.380602 -0.27602512 -4.5433936 6.890181 7.41306 2.8270056 1.1627841 4.083601 1.2862767 -5.7649746 8.9091 -0.49180153 -7.9113784 -4.1344514 5.8251095 -6.458558 -2.5343847 -3.8519516 2.2912538 5.408636 9.142563 -1.95771 8.37651 -2.7336297 -2.1880476 -3.206167 0.11098365 1.8072067 2.5686078 10.535872 0.3014515 2.6832755 5.039346 -3.1202793 -7.857097 5.9513383 -3.8318753 3.1755605 9.258726 4.4234347 -0.2563265 -0.38357675 8.153746 6.3928843 7.5281816 3.5233068 5.020598 -3.3353097 -0.8203896 -4.095273 -1.1553298 3.125188 5.0439143 2.9792752	Lipoxin A4(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of lipoxin A4: major species at pH 7.3. It is a hydroxy fatty acid anion and a lipoxin anion. It is a conjugate base of a lipoxin A4.
135411	2.3196537 6.923233 -2.0632486 -3.81595 -1.6980748 -8.925881 -7.7473564 3.85452 -1.9634063 5.655826 7.6134715 -7.6008444 0.4737997 11.455617 5.313276 2.6923532 8.76656 1.3496727 -10.256474 8.555771 -5.749549 -5.4430423 -3.3986325 -6.9382515 0.21627831 0.5385554 -1.0003493 11.4413 -3.3613605 -5.425702 0.14623116 -2.0385654 3.4764798 7.3226705 3.1357577 2.9284124 0.89324564 5.0101757 -1.1134994 -1.2578987 -6.2830124 6.546338 7.168772 -4.6651583 0.08510505 -2.0731869 9.099578 -3.7570763 -3.6608915 6.249286 8.595996 -4.928979 4.5746646 2.8648598 -0.7251427 1.5658932 -7.0703 -0.64351076 -5.92504 -0.12996382 1.9977579 -1.8595618 -4.0372686 8.939952 -3.4141116 -1.9603306 -0.5159044 2.0133631 -1.0029695 1.0289124 -0.13412192 2.1049173 -2.327427 0.5850875 -0.4854346 -2.9990475 -6.7967415 10.340788 9.823327 8.911075 1.36286 -4.844005 1.9807042 2.614246 -0.40954566 -4.628919 1.64603 -5.4969196 11.337101 -4.5780106 1.112827 -6.762042 -4.1615977 1.0126483 -0.53566694 4.302564 -0.19567096 -2.3931851 -9.766249 -2.9840908 -2.495834 -8.137799 -8.85484 -2.5852242 9.150053 2.9931955 -4.135159 -8.693369 -1.7360497 6.328113 -5.5543118 -2.126988 1.8194647 -2.0036216 12.535027 -6.967677 4.016394 0.81158406 5.2609415 7.910565 2.37246 0.2562526 -7.626698 -2.0297747 13.270293 -9.054657 6.8622823 8.326763 -3.1524434 3.399024 4.3659563 3.6039448 -14.124714 2.1007519 11.301742 4.7945204 -0.65992194 -5.043851 3.4559045 9.155846 -3.2311146 -0.7167338 0.43806615 4.3391056 9.66346 -5.5304627 -6.0613065 4.4806514 -7.2285056 4.4083323 8.296268 -2.7300177 -14.491108 0.5744744 -0.9141287 0.11538944 7.6175795 2.246 1.0726091 -8.165277 -5.019054 -4.10429 -5.749041 -1.6964686 2.6923099 -5.2390223 13.732947 5.4097157 -8.200936 -6.6377034 -1.5073675 -1.2511891 7.5520153 -3.022438 2.1702201 -2.1547368 5.173353 4.065098 -3.8927603 4.394992 6.000076 -0.84773445 -8.753417 -0.20939736 5.4027467 -0.89443684 -7.813662 1.218682 -1.2154667 1.0549891 10.77387 -1.0580876 0.5411918 -2.6579792 -6.373554 0.8459614 5.7007775 -0.52234095 -0.6146557 0.18025032 4.4579606 -6.8836465 2.6041033 4.374557 3.8097482 4.345889 2.3786442 -3.3740375 7.7395997 7.064511 0.12031825 7.7255983 -1.5825323 -0.27338037 7.5517745 2.8738573 -1.125401 0.8333559 -1.4722314 -4.205656 4.4785824 -11.7482 -8.564462 -3.5979636 -9.052346 -2.7658713 3.7039561 -1.6126316 2.865859 -1.9813347 3.5544353 10.172214 4.4615593 -2.9388995 -3.1841094 2.531562 -1.8111553 2.508017 -0.39067334 -5.020179 -0.45278528 -7.96961 -6.901053 2.4576173 -4.2856126 -5.9273734 4.4345255 2.416629 -6.430359 -0.42917988 4.361429 6.1136875 5.3099747 0.36661142 -3.435016 3.2603047 5.764853 -7.252339 0.78415227 -7.892733 -4.266474 -2.8640552 -8.340451 3.885342 -12.363382 -3.313993 -0.46643883 -1.5395181 3.4250846 4.7124753 2.9302921 -1.0877155 -0.52090114 11.174982 14.279915 -5.0598426 3.2194958 4.610831 -2.1989446 -2.2974803 -9.872814 -10.717754 -4.3213377 8.36124 2.7363925 -9.4031515 -0.24661851 -1.8872155 7.9975095 0.073531 0.80797595 -3.2475722 12.578967 -1.7973865 1.0651168 -8.35417 3.0410123 -3.505179 2.578438 8.292129	CD437 is a naphthoic acid that is 6-phenylnaphthylene-2-carboxyic acid in which the phenyl substituent has been substituted at positions 3 and 4 by adamant-1-yl and hydroxy groups, respectively. It acts as a selective agonist of retinoic acid receptor (RAR)gamma and induces cell cycle arrest and apoptosis in various cancer cells. It has a role as an apoptosis inducer and a retinoic acid receptor gamma agonist. It is a member of adamantanes, a monocarboxylic acid, a naphthoic acid and a member of phenols.
71296143	-2.3259015 20.277227 5.9503446 -6.9630923 -0.14206325 -45.475643 -8.615619 5.7698236 16.277472 8.829083 13.04114 -20.377996 -11.301321 24.908613 15.645098 -5.5106235 14.8924675 -9.557966 -55.30207 25.536955 -15.908067 -29.625824 -15.560166 -20.441122 -15.730059 4.0406513 2.6219103 23.93957 -2.1252444 -14.664528 2.1847723 -4.537215 11.192682 18.38079 30.064255 5.696925 -4.403143 20.83685 4.8623853 0.49410915 -22.362526 9.333534 -3.5421398 -8.567546 -1.5162253 -3.0677214 10.285091 3.0132546 -1.610115 38.1064 23.72195 -3.6915996 16.877026 8.200343 21.594845 2.4697113 -12.86052 7.5248475 -9.516486 -1.6346841 0.99420214 -13.733803 -5.6442294 11.435793 -9.591634 0.6052772 7.7562466 7.394893 0.047388695 -9.024891 7.3985877 6.5623207 -16.496468 9.9935665 -4.0035524 -14.773757 -38.13185 34.263454 10.362557 16.248577 -11.637242 -20.563213 -6.233698 4.3603945 8.818789 -5.141321 9.224212 2.717592 25.061356 -14.151956 -3.8334706 -12.65204 -1.0548306 4.834099 -0.16406071 -8.072599 17.169462 1.3534915 -7.2672687 -5.0725713 13.6072035 -11.250497 -29.93261 -5.291658 18.62965 9.522794 -0.85518736 -8.095453 7.0778213 7.764156 -15.343775 4.9562325 -1.0021882 -5.283316 35.122 -18.23141 -5.388935 7.8330884 21.750021 20.782839 23.544268 1.0429087 -24.736172 -12.593939 20.56672 -43.631294 31.214334 23.8023 -24.609503 14.3874035 3.3932307 4.930605 -29.51908 22.523045 48.20762 18.33349 6.98202 -12.835272 27.765556 31.729631 -14.83341 -1.2345905 2.9920297 12.938037 49.484333 -24.243063 -14.53318 25.35121 -25.064253 5.0829673 27.987703 0.5299385 -33.355556 6.653691 -5.947566 15.246719 35.407677 15.864866 31.162786 -19.530794 -33.33787 3.4305797 -14.755676 -7.047317 22.295687 -9.083955 58.407356 19.9403 -19.457832 -5.150007 12.976721 20.767143 21.585043 -6.2919674 -0.044057406 0.6054079 27.013783 18.043743 -11.828184 2.5468798 -7.506107 -0.48739848 -31.28052 -4.4685793 7.861938 -7.122377 -4.3348365 -8.238929 0.97097814 -1.1641703 20.191397 8.253145 7.108136 10.919813 -8.618053 10.483747 11.946784 1.3519019 1.1747377 -0.025254399 -0.024551839 -13.457122 11.839302 24.807077 7.492018 -2.0087001 -5.7953253 -2.5989504 7.319464 15.7511015 -0.06716456 4.3926144 -9.266508 -6.5977693 0.9624929 14.587474 -5.61369 2.2102685 7.9332547 -14.269918 0.95022535 -12.7858925 -14.294274 11.949631 -16.56147 -14.597407 -3.7770221 1.4435482 9.340021 -2.9739966 7.750542 18.77174 8.450528 -2.8769324 -10.52764 -0.04177186 17.586195 -0.5139987 -21.620605 -12.473339 -4.2107716 -13.16701 -9.166511 -1.1910104 16.405048 -0.39819437 6.631994 -9.818115 -9.980069 -0.2864605 9.403114 15.6009865 -4.998899 7.9156837 3.775101 13.246519 6.3787384 -30.985992 -8.572705 -5.579577 -11.4974375 -17.264877 -3.545366 3.7470284 -8.699871 -5.6200104 8.60278 6.5760956 13.825768 4.224399 5.0374103 -2.6107705 3.9137857 18.22869 37.353725 20.253258 4.7543693 -4.274523 12.089384 7.7547574 -11.675256 -16.460121 -5.753833 9.416727 21.599487 -18.113941 -1.6203578 -11.953008 27.96423 8.1435175 8.497075 -5.86185 38.054577 -5.619046 11.981401 -27.969872 0.4584958 -10.343546 15.841556 14.117749	Cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-) is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and 7-hydroxy groups of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) It is a conjugate base of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside).
9853053	-1.2960641 12.507671 -4.3736954 -6.5105076 4.1847887 -9.72066 -18.603737 6.1810937 -12.402083 9.612722 13.823276 -9.40271 -1.3633546 11.884911 -0.19644618 -2.0741057 12.943218 -0.2663885 -16.375648 10.71422 -19.151659 -1.1088941 -0.37769184 -17.22251 -3.2966533 -0.20725971 2.061757 15.27693 -1.861186 -8.446939 -6.16303 2.1995242 5.67465 11.584021 -1.7007831 8.318385 13.981247 6.4585543 -3.3788967 0.81067264 -10.426324 -0.036614656 8.263946 -6.7696886 -11.992237 -7.331591 15.437288 -9.513445 -2.8227549 1.9716754 14.770273 7.0165415 10.126461 2.0668247 -6.83227 3.1086473 -1.266323 -10.495751 -10.403714 -2.99416 7.3612237 -0.7420661 0.5052403 5.44782 -1.615096 6.6417007 1.021216 -0.48550507 1.4220011 7.408648 -4.964659 7.9983745 -3.7865605 3.4648325 -4.6045165 -5.7310243 -1.9151174 12.0570345 18.031 9.790197 6.826629 -8.190953 0.61458576 3.5817823 3.6044745 -10.316514 5.8833237 -2.4334235 22.401197 -2.5245717 -7.7686343 -18.248156 -0.2935536 3.158163 -0.10105418 5.0579424 2.1835976 -3.8196654 -13.458214 6.84561 -0.933223 -5.58427 -6.0060387 -4.510979 1.7480555 8.309588 -1.8967814 -3.699806 1.3665327 11.314815 -10.419201 -5.58625 -4.939119 -5.052267 7.55249 -10.773257 -1.8870175 4.2050076 1.8921981 11.120836 6.3650904 -6.758225 -12.923383 -2.5048997 12.876567 -15.756733 15.774891 16.876896 2.925209 9.251618 14.458627 -4.828685 -23.921417 12.3658 14.914892 8.9885 -4.199162 -10.723805 4.3485475 7.427336 -4.9803348 3.2187703 6.253714 14.595405 19.972456 -22.013367 -10.209328 11.5515 -14.856912 6.6474843 13.940897 -15.618762 -14.644597 9.964356 -4.2647285 -4.4928894 8.665781 7.460965 4.710776 -12.946942 -2.8253713 -4.421492 -13.355236 -4.0562863 0.6947473 -7.585895 26.24165 4.31588 -9.151807 -7.6937513 -5.455278 -3.2213745 17.699505 -1.7606645 13.002159 -13.672551 14.350184 2.5936415 -15.449732 1.2372231 21.930994 2.5098252 -9.663298 -2.4862392 14.657898 4.375128 -16.604935 6.7523212 0.69759107 6.5195923 24.2292 1.1933688 1.0597721 -13.116841 -9.120157 -5.539644 8.491041 -0.755085 -2.4174383 6.5276594 4.572488 -13.809857 3.9864523 7.218598 1.145647 5.8263607 -0.96154225 -6.462113 12.877037 8.688411 -4.612976 14.271518 4.396482 4.7918515 16.413937 4.733942 -10.213879 3.887279 -7.465859 -3.9758565 12.666698 -15.621304 -15.971933 -12.160803 -16.754496 -0.6557436 8.832528 -2.3074098 3.9446297 -0.91446364 4.381583 22.733387 5.425052 -6.7695913 -2.241286 5.866658 -4.7379313 5.7644925 4.0232983 -4.211384 1.1837312 -9.029373 -9.66454 8.404781 -3.8792548 -6.3416023 12.668576 4.5035176 -16.8938 5.07472 9.721492 16.828054 17.351295 -2.8365495 -15.645167 3.3115058 10.508356 -13.491423 1.5215856 -14.513207 -4.9330397 -1.9464406 -12.404959 4.8169885 -12.4609785 -8.190709 -1.2193058 -0.026232585 6.741205 6.4726496 4.7411923 -2.6293755 6.5102563 16.331572 29.54527 -11.4068575 0.7976718 6.7842445 -3.853845 -5.0111594 -21.818659 -12.322294 -15.967598 12.843431 8.661238 -4.5794373 1.1072646 -9.037067 7.421993 2.8678615 9.829613 4.2340317 18.40133 -6.566947 7.122658 -18.187414 4.475805 9.6907215 4.935919 13.26155	Lomitapide is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4'-(trifluoromethyl)biphenyl-2-carboxylic acid with the primary amino group of 9-[4-(4-aminopiperidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide. Used (as its mesylate salt) as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It is a member of piperidines, a member of fluorenes, a member of benzamides and a member of (trifluoromethyl)benzenes. It is a conjugate base of a lomitapide(1+).
86290028	4.532808 7.998934 -1.2581232 -0.89331627 -3.1638317 -13.270312 -5.0558844 -2.1247334 7.2085104 8.997304 6.511498 -7.784275 -5.3956013 14.834965 4.9763274 0.08884129 12.220786 -5.133024 -17.431255 10.963612 -8.226276 -12.802927 -12.769318 -1.5469253 -11.619661 2.7198374 -0.49785507 15.842233 1.0642456 -6.81284 1.5366763 2.208344 0.5724303 7.961123 16.253012 -0.31685022 -3.0984805 7.076692 -2.2422974 -0.10789092 -10.212271 3.6736991 9.610473 -0.83773977 -0.37506756 -2.904139 2.9730985 -0.5195724 -3.170881 12.709106 7.435903 -5.42352 7.8769765 -1.3747488 7.866335 6.8194876 -1.6410397 8.803407 -3.4838762 0.22436857 6.540105 -8.25165 -4.083521 9.101616 -5.0791683 -1.8753567 3.12677 6.1323695 1.3761414 -6.5014114 -3.9986527 3.3872278 -6.456385 0.94379824 5.9930882 -8.26334 -8.162123 14.300196 3.6009321 5.018833 -5.3174124 -5.490074 -2.9197748 8.108546 3.891957 -7.0292935 8.14676 -2.907099 14.958551 -7.241867 4.412906 -2.764997 -4.013259 2.6912594 -3.2864654 3.0895414 1.4096837 1.9954278 -3.490207 -2.9396162 3.10621 -10.448821 -13.565353 0.42359143 9.877197 5.3264008 -5.980825 -7.7660995 -5.0386076 8.762643 -11.356183 5.2733917 7.6072726 -1.3562665 12.69565 -8.583375 -2.9353817 -0.13240948 8.835698 9.243289 6.391187 4.2525578 -8.886769 -4.8200893 9.710354 -17.349276 14.40679 6.8568153 -8.916434 11.57442 2.865716 3.5870512 -12.279898 6.793421 15.943696 5.8000793 8.591092 2.4993834 12.004795 12.604912 -8.991599 1.2472775 2.6322052 6.2720895 8.053746 -5.16102 -8.855023 10.45864 -8.163831 0.9541165 0.6726519 -0.7026839 -8.735783 2.6065016 3.5744095 1.0031625 12.092553 6.935754 12.019713 -5.04407 -11.446823 3.1546974 -10.408533 -3.3416412 -7.7803197 -3.4615843 18.404459 3.1622126 -7.4671273 -2.6150572 2.4300823 6.616614 4.4637403 -0.042514995 -3.1740675 -2.3042 2.773142 10.541141 -2.4250796 4.222758 -6.898422 7.302743 -11.552799 -1.7442514 5.2982445 -2.101868 -0.47572318 -2.9458296 2.5320055 1.5142765 9.813681 7.225335 6.436637 -2.9285855 1.5586905 4.5646696 6.904893 -0.31589597 1.7859547 3.1874864 4.3848486 -1.0371811 7.5023894 10.66759 7.418834 6.5841203 1.2723466 -0.4015642 0.745525 8.845887 0.050188795 -1.4735842 -7.248743 -6.4434047 0.5956061 5.1933556 0.17980596 -4.1452475 -0.18922327 -0.9581149 4.676751 -7.4274726 -3.1981742 3.9720438 0.9161502 -10.921245 -5.0490355 0.8010881 2.9008713 4.9676495 -0.7460326 -0.30889463 7.24489 -0.82236016 0.31968984 3.79534 7.727735 0.57244706 -5.245631 -9.82334 -7.6996574 -3.9055502 -5.094794 2.151477 -2.4916027 -0.59920084 1.3654339 2.1924443 -2.499271 -5.3075633 3.1133053 2.254119 -4.5199637 4.1391435 2.468237 10.5125 4.672096 -9.004261 -0.32936937 2.824799 -9.982717 0.052204654 -3.143702 0.4737368 -5.7267575 -7.115128 4.043475 -0.64062357 7.8697762 -0.67323875 -1.3278737 -0.13569865 -3.989751 7.3641086 13.136111 4.3009114 -2.1421695 -4.796003 0.6648386 -5.0864553 -7.794158 -6.5453296 1.2315526 1.5738493 3.8227904 -10.420377 -12.923105 -3.2833467 12.7734785 5.068192 1.4571924 -3.2650123 16.876387 0.8672578 -0.56502795 -13.469491 1.591555 -4.709785 3.3276334 5.931176	Glucosyltestosterone is a steroid saponin that is the alpha-D-glucopyranosyl derivative of testosterone. It has been found in Daphnia magna. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a monosaccharide derivative and an alpha-D-glucoside. It derives from a testosterone.
131708325	-11.95089 23.198755 3.5528882 0.95532405 3.676168 -83.83614 6.513514 4.9404435 39.041336 16.443176 6.05468 -21.477142 -36.09862 22.497585 29.069643 -19.38806 11.609769 -28.580933 -81.64758 46.10471 -36.932056 -49.8318 -32.133278 -21.752672 -25.957853 5.054863 8.166683 21.791946 -9.335989 -14.763499 -1.5803941 -2.0314138 9.129047 43.235195 50.56506 11.069536 -18.453653 38.360214 5.5087214 -1.0839938 -34.703136 14.8646965 0.54369974 10.838254 -16.1665 -2.2746072 6.192488 11.953264 -12.27119 74.25975 24.165762 2.3936017 41.152054 15.442191 44.043037 15.418322 -25.91338 34.5222 -16.919718 -11.924541 24.001162 -25.721617 0.89938885 16.795847 -34.350742 2.7821317 18.160826 20.441706 4.05441 -19.180054 10.08093 7.705044 -30.223965 10.514248 -5.5290294 -34.61773 -64.102974 46.094353 12.76782 25.230515 -23.22167 -30.972343 -16.576515 18.132738 18.978653 -14.670658 9.562661 15.582974 30.93428 -8.571189 -1.2558787 -6.1333356 -14.427114 18.118044 -6.720228 -16.529003 40.34762 -2.2087991 -4.003614 -6.068754 15.5193405 -2.5351608 -54.092857 4.2477193 34.73381 12.208331 -15.942922 -4.453649 7.195467 13.016641 -45.584816 22.67405 17.49157 -10.773362 44.467648 -28.84301 -9.305556 23.079372 30.57382 43.778893 39.870815 12.133477 -42.915657 -31.679401 33.63285 -58.83565 63.75921 19.822609 -42.079002 28.32512 4.99055 9.89534 -35.166542 59.028927 69.66987 12.905794 26.696281 -19.660631 50.32327 46.87726 -33.11557 -6.94924 12.910207 12.977001 83.05748 -25.292492 -32.712288 54.37628 -35.626003 3.058682 36.81089 -0.5748483 -14.607377 1.405691 0.706186 22.376886 64.96379 22.78399 60.46474 -11.87156 -58.90649 2.7432113 -34.852787 11.134038 19.788618 -15.040436 95.1699 21.926414 -47.55724 -11.110591 34.142063 35.002796 34.186337 -5.527454 -11.337126 7.5323052 51.430008 51.048454 -12.84018 -8.315644 -32.27487 21.672249 -39.420742 2.262243 7.4405427 -0.8384062 7.7617984 -23.56252 20.136797 -0.49812195 29.291862 23.579071 21.179203 30.420338 -0.7492965 12.330068 23.089104 3.7866757 3.4104395 1.5953323 -6.8217187 -22.275778 31.685009 56.926136 17.716652 5.504581 -4.525378 8.627782 6.145725 38.222652 -3.419071 -6.6145 -26.79556 -10.833182 -4.183582 25.890093 -7.7389226 -9.837428 7.4988594 -24.07674 -18.752712 -7.964955 -15.089545 34.443214 -12.428182 -43.357197 -28.583946 23.344513 17.899084 19.802105 0.4374666 25.094444 8.385127 9.891118 -6.745874 6.5586867 38.989967 -1.0253774 -52.953957 -22.689268 -10.786914 -9.487867 -8.530181 -1.6957976 17.322165 5.7447805 20.744713 -30.016321 -16.38052 -13.530478 12.343131 16.577389 -18.533438 21.22024 9.650817 24.944407 7.106788 -52.38149 -15.215129 14.147999 -20.19124 -23.250853 15.050088 2.112493 0.5843907 -26.12145 21.999535 22.89052 30.422972 1.589963 5.9367986 -0.71050334 4.03913 19.45738 57.40761 38.00114 -4.2645736 -25.03585 30.736418 14.683348 -9.546808 -10.912803 9.365972 12.987753 49.03084 -41.114635 -9.380631 -12.769422 50.610706 14.100884 33.423077 -34.48495 63.011646 -9.117205 6.2931166 -51.468452 -9.66473 -18.687284 40.272972 13.836016	HP_dp08_0003 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
440098	-0.040227085 15.162141 1.6537591 0.7331049 1.5571761 -22.124874 0.9757327 6.4361124 12.3671665 2.5600688 3.2899642 -8.1860485 -7.357131 13.183922 2.4876852 -2.3625557 5.396188 -2.3471944 -26.81342 14.012067 -10.219588 -13.51714 -13.161124 -5.9444466 -10.226158 1.4262763 -0.2429801 8.869005 -1.3129371 -8.22163 0.8116922 -1.5043888 3.9241312 8.828597 17.750628 2.4153502 0.8801864 9.232523 -1.0321587 -3.2304854 -9.264159 5.898786 -2.8400495 -4.431109 -9.246075 0.117839105 2.499897 4.5599666 -0.80746377 12.319337 12.553926 -3.2640553 7.09986 4.282618 11.904181 -3.3615572 -2.9560544 1.8381637 -7.6496124 -4.3148417 2.611571 -6.0637383 5.5535483 9.394406 -6.0722284 0.7689228 4.05797 4.5869346 3.3362765 -4.24259 2.4942312 6.798113 -11.469891 5.772877 -0.12792766 -2.279961 -15.5800905 12.771452 1.5637766 4.9677057 -6.4393187 -9.627441 -0.7440786 2.751266 0.5385869 -2.6862578 12.816552 5.114194 10.297921 -6.8460298 -2.0753906 -4.136532 2.8043265 1.86706 -4.2217774 -0.585308 9.813888 -0.52034074 2.2618072 -2.2399771 7.468022 2.9648845 -14.974186 -2.747747 7.693989 0.6048229 2.333499 1.416469 2.7156074 9.328159 -9.564152 -1.8375783 -0.45888194 -2.0643291 15.797172 -5.7940564 -4.0095325 0.8177355 11.675696 7.339239 10.514949 1.5786942 -20.289288 -3.0067625 7.5279546 -17.009932 18.710682 11.393568 -6.8564224 12.110709 3.8959842 4.444404 -14.581719 14.317963 25.703693 2.0942886 9.729343 0.036243804 16.551723 15.233389 -2.5174477 -2.523516 3.7926273 7.505169 23.942041 -8.27329 -5.00768 19.429688 -13.696064 2.1391659 12.661549 3.3390949 -19.283312 0.9881113 -1.4759572 6.95736 19.061705 12.424294 16.029526 -8.00417 -12.28537 0.77222896 -16.473726 -2.6992753 5.654238 -7.338837 29.242836 5.4349527 -10.340145 -1.9191222 7.6902847 9.106695 10.488592 -5.941913 -2.2004485 -1.4268336 17.00098 9.098159 1.7556589 3.6848726 -7.471469 -0.41029543 -9.495941 -0.66991514 6.5511365 -4.272944 3.1974196 -5.863524 2.9040449 -4.2734156 10.428697 6.8895345 4.16449 1.733907 -2.3905387 8.8430605 4.9104915 -2.1622796 -3.9827502 -0.061333895 -3.1266906 -5.3187957 8.366722 12.97612 8.87741 3.669528 -0.6197593 -4.0933714 4.44217 9.564176 5.8539257 0.41006103 -6.0742536 2.1829605 -3.195571 7.1872373 -1.5850245 4.8802075 7.266673 -5.600818 -4.4142547 -9.276493 -2.8951004 7.0822325 -7.297187 -10.964431 -8.187993 0.14138305 3.0038037 -1.529572 1.2498909 6.3666987 1.6154084 2.703783 -4.0318503 -2.9048197 12.2442255 -0.4306292 -10.012686 -6.700022 0.01766938 -5.607271 -4.79569 -2.6804204 11.019742 -0.78384405 0.95883876 -6.3867993 -1.9378592 -1.8175946 8.160357 5.789277 -0.79982686 4.4347763 4.2040424 9.25025 -0.28347924 -16.35373 -6.443359 3.097117 -6.073274 -4.41516 -0.3838882 0.8474494 1.7843567 -4.8612647 6.111436 1.5715439 5.402004 -2.4315338 2.5157194 3.088604 1.9583573 -4.278783 17.103632 14.005797 0.19815294 -9.882663 2.6852562 4.8334937 2.2871783 -6.8388433 -3.998582 0.9747005 9.118938 -10.632429 -5.2126684 -6.066541 10.383355 0.862496 2.2588868 -7.538887 17.660994 -6.314669 2.6738884 -11.994323 -5.5319095 -2.123171 6.266348 6.4393525	UDP-alpha-D-galactofuranose is a UDP-D-galactofuranose in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-galactofuranose(2-).
25271747	1.535802 5.4427986 -2.669187 -2.788732 -1.9267569 -4.1216035 -5.716148 2.7680397 -5.2838693 2.8797548 5.3165364 -6.155364 -0.2009787 6.841614 1.1786406 -0.11459884 4.4440074 0.5975708 -6.328179 4.359502 -5.8577633 -0.4933717 -2.7941532 -5.3480253 -1.2547843 0.10544014 0.10267766 8.975221 -1.2477567 -2.843643 0.019403264 -0.16398288 2.1937845 4.1466446 3.1732242 1.6140501 1.720428 1.8154058 -0.7485909 1.5028446 -4.9477797 2.450318 5.2839417 -2.3839853 -1.7641547 -1.5078236 6.3794837 -2.739607 -2.840193 2.459867 5.9042645 0.5958303 0.8508948 1.9852504 -1.7246575 1.5564483 -1.0276715 -0.8396737 -3.7735345 -0.26182637 0.38020012 -1.5901343 -1.2808676 4.3411984 -2.528286 2.7991974 -0.07396041 2.2882695 0.33435315 0.29596987 -1.3203499 4.354903 -1.1822243 -0.88797873 -0.34779406 -2.90779 -2.6596806 7.9021583 4.87927 6.7724934 -1.409081 -3.3382473 -0.20153864 3.3248456 0.8336576 -5.0130963 0.78197265 -3.3396654 9.130303 -2.3109937 -0.1187283 -6.6937537 -2.3052185 3.082568 -0.643174 4.444117 -2.322624 -0.35439658 -6.9576397 0.0010162592 -1.432495 -5.4066515 -6.4198766 -2.200279 3.9497662 0.6789336 -3.827217 -4.033836 -1.3336502 2.1535888 -2.4675822 -4.376129 -1.4420011 -1.0225691 6.455779 -5.5956836 3.1792672 1.7705195 3.2033274 6.737927 -0.36859882 0.5740911 -5.2465935 -0.843046 6.7228518 -6.230148 5.629643 5.2955785 -0.1019671 1.5719864 5.168991 2.4549308 -9.893209 2.6633747 7.385001 2.9742367 -1.146417 -3.012447 2.4355948 4.383579 -2.4796636 -0.18147531 0.20194322 4.9493957 6.257534 -5.19072 -3.1600003 3.5478604 -4.0334983 2.9982228 3.635849 -3.2682772 -9.320656 2.3841662 0.70170647 -1.2881248 3.7243905 0.43597695 1.3847855 -6.257821 -2.2846255 -0.7564153 -5.084701 -4.2890263 -1.466037 -4.5363455 9.21043 3.6017003 -1.8151693 -4.026623 -4.528867 -0.9373627 5.161237 -1.2282002 0.41463324 -3.3844433 1.5349972 1.9220427 -6.5250387 -1.1339836 7.2555246 -0.7371848 -5.405282 0.87812465 4.856147 0.105339825 -3.479263 0.66779006 -2.1641946 1.6858643 7.649214 0.77380204 2.649567 -4.478157 -4.693569 -0.750931 3.192758 -0.59387547 -0.75572497 0.505804 3.0686154 -4.987461 2.103195 3.6282651 1.792737 3.3544788 1.3671645 -0.56297123 4.4284506 4.9849224 0.28741634 3.4310153 -0.85006964 1.4528204 5.8841405 1.5624557 -2.678788 -2.016263 -0.8529618 -0.9000225 3.76915 -6.3841205 -4.8838005 -4.2901573 -4.6044617 -0.81379056 1.9196193 -1.05983 -1.1662724 0.471161 -0.36135438 4.8100314 2.2816162 -0.646935 -0.6797631 1.7979256 -1.428382 0.9304048 1.4092772 -2.4927402 -2.1303844 -4.7750154 -3.4165144 1.7252183 -3.4405615 -2.058255 2.9488795 1.4004625 -5.287317 0.5303712 4.1892614 4.502812 3.8844888 0.5827813 -4.181915 2.3027678 4.2925067 -4.7445736 0.94163626 -4.549414 -3.2587996 -0.49309576 -5.4488144 2.9212377 -7.0896206 -1.3588051 -1.0829666 -1.1446495 3.809826 4.3152018 1.7552321 -2.3773477 -0.30663165 7.679502 10.022449 -5.2981315 0.2914132 1.7520229 -2.455827 -4.1614156 -8.380044 -7.848342 -3.8728933 4.6954756 2.4148479 -4.9735317 1.0520008 -2.799939 5.122152 0.7592536 2.6555297 0.85275114 6.6305676 -2.3458881 0.114151895 -5.06324 0.5533798 -1.4873885 -0.15263593 5.237599	(S)-vedaprofen is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is an enantiomer of a (R)-vedaprofen.
72193770	8.557095 26.816832 5.266582 -10.478408 6.125703 -28.489065 -7.377002 15.729218 -2.660583 18.952621 24.580315 -19.235212 2.2244623 10.077139 7.432507 -9.900552 11.364257 4.3845816 -42.119614 16.311813 -19.934778 -18.641174 -17.394678 -23.467384 -20.400572 10.755411 5.963208 26.953453 -11.012414 -18.224815 0.5620658 -4.4518037 -0.5939977 18.90895 30.280893 14.099469 3.7302601 26.12986 -0.6882963 7.27592 -10.289854 -7.064249 -7.3444414 -8.832819 -26.026997 2.6303759 7.022513 2.0733318 -4.295913 14.296865 26.45279 5.136253 18.14669 15.214667 19.984983 -10.44749 1.9053494 0.92602175 -7.506997 -17.286661 5.123599 -20.985504 11.637777 27.215328 -1.9799533 0.09257264 7.5286517 0.83644146 8.858854 -4.170927 4.140579 5.639835 -24.257298 11.409624 -1.6978033 6.996545 -19.71055 17.046616 9.709649 8.617959 -12.539026 -7.8836308 2.2535553 18.435032 3.8904417 -4.4730077 11.979004 6.0164256 25.762253 -17.303127 -2.6268716 0.4361379 14.243416 0.7243073 -7.7106676 -1.1662289 12.826398 -1.955856 7.776399 6.6387763 13.921161 10.596037 -16.56206 -3.5986116 -6.8844323 2.5272603 0.24714673 2.270735 11.02563 27.916882 -22.093237 -3.3912888 -21.61335 -6.753567 12.712418 -1.3303728 -10.162509 9.277599 18.97408 20.889193 28.716763 -0.10448392 -21.89169 0.3306485 18.521389 -36.518673 35.796917 26.81727 -9.738398 29.247765 21.821062 -5.55235 -21.522959 21.477852 33.532494 -4.8104997 9.928289 0.4276507 36.240208 19.34456 -4.8091035 -5.7522955 7.06265 20.133934 34.433865 -35.175785 -9.608695 33.87362 -30.51957 3.3285832 15.188078 -1.6633875 -32.140087 6.702362 -9.862433 7.574259 19.905298 27.937923 35.481483 -14.601513 -22.56432 5.980437 -23.039759 -13.994694 16.70072 -9.605933 32.14562 19.658943 -17.894205 2.7742584 6.704397 18.299276 12.079309 -3.5623856 1.1122935 -3.6836972 34.26192 11.635619 -8.824484 -9.282753 1.4761622 -0.3601371 -10.409379 -1.9733009 22.042723 4.0850325 -5.0619364 -5.9592876 7.674788 4.4428053 16.628004 21.099167 3.648474 -6.3187866 -1.9430186 13.05753 7.889514 -0.050444096 2.4108028 0.4560632 -7.6024103 -8.728903 14.276744 14.889768 6.967062 -1.3762946 2.650281 -8.318025 14.521924 11.016453 1.5947635 7.120945 6.611042 -4.4709034 3.4219193 8.792435 -4.5069013 2.4809136 17.74661 -6.3582187 -7.4516435 0.21148598 -12.103404 11.478759 -30.949274 -5.5448318 -13.631649 0.47154155 -2.4108727 3.2514224 4.3996925 14.034538 -7.4393687 -9.951045 2.3234742 1.5809811 26.48906 -6.249588 -10.917318 -10.823239 3.551969 -0.892517 0.797928 -7.406883 13.065064 2.8328228 -1.47138 -8.991098 -7.7762814 9.884281 21.91255 9.704337 4.4176903 3.379624 0.7751283 3.049441 13.165725 -23.107233 -13.063195 -6.497032 0.8398728 -13.347448 -7.680119 -6.2913256 9.038073 -1.6019073 14.743762 -1.1971976 16.604818 -8.648666 -3.93886 3.6044264 10.810151 -0.9500928 20.71655 17.323727 -4.584768 -12.0823555 7.4865894 -2.3379326 -4.738207 -0.76739234 -11.00086 3.0253005 19.062603 -2.7766867 1.2087861 -10.839999 14.67769 0.8777284 17.078905 -2.9355223 19.592377 -7.6513705 6.0670896 -19.553038 -0.05544718 9.47002 6.7645226 8.833279	(3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-).
784	-0.254225 0.5601546 -0.3053934 0.057388347 -0.58459085 -0.3120672 0.49580136 0.0397112 0.39309013 0.2653334 0.28893298 -0.1683726 0.06304344 0.226958 0.3729459 -0.21051925 0.014487736 -0.4237901 -1.0827838 0.72316456 -0.19832386 -0.4505239 -0.47200805 -0.14176531 -0.52214205 0.15443197 -0.0971449 0.3268021 0.21867716 -0.46453428 -0.22129908 -0.03426893 0.5131017 0.5582979 0.6375972 0.24540661 -0.16155928 0.2828336 0.6067552 -0.029694455 -0.34137803 0.11775274 0.110083684 -0.04044815 -0.31624416 0.22714649 0.36751837 0.02843377 -0.046237305 0.33334208 0.10178733 -0.07798235 0.2859316 0.08117542 0.5865382 0.43768215 -0.2227631 0.17057052 0.0691963 -0.0733674 0.061907932 -0.42749357 0.22092104 0.3503521 -0.41597456 0.21916357 0.20281976 -0.09864156 -0.23458886 0.17345926 0.09171668 0.36829025 -0.33998105 0.120886564 -0.13569699 0.008191183 -0.3428269 0.5023137 -0.25706756 0.273399 -0.17373875 -0.36109322 -0.17437711 0.23995782 0.01565086 -0.3203187 0.16193214 -0.025747448 0.49723756 -0.18900242 -0.09082003 -0.36718455 0.13254632 -0.052729733 0.36857456 -0.17994905 0.37831122 -0.11503458 -0.21417052 -0.028906658 0.3312606 -0.06415679 -0.58924294 -0.16955033 0.405729 0.019537762 -0.07656331 0.5526236 0.0085054785 0.1707766 -0.1823172 0.15463236 0.28517476 -0.005168464 0.04964529 -0.08795762 -0.3032671 0.025462732 0.14007099 0.34816596 -0.13777027 0.17855346 -0.5537946 -0.048331715 -0.26177752 -0.0093520135 0.057270244 0.32869083 -0.40397558 0.23962355 -0.13854365 0.046928167 -0.58878803 0.044322066 0.65562457 0.14115015 0.21825744 -0.23082383 0.76157284 0.17503606 -0.18570624 0.53112835 0.14758462 0.12081901 1.0092201 -0.59522533 -0.64347965 0.57202655 -0.22845018 0.29990807 0.4992094 -0.053612165 -0.6458999 0.33771884 -0.36713478 0.3644355 0.83847 0.39589477 0.2871271 -0.31011415 -0.15423441 0.095926 -0.28240883 0.30935708 0.08717729 -0.47036707 1.390985 0.5356523 -0.35205954 0.1509829 0.096652895 0.36877605 0.39030832 -0.14153762 0.020611182 0.08018968 0.5235543 0.31138355 -0.00807137 0.18610173 -0.36590648 -0.36039 -0.7445036 -0.05169764 0.0020990074 0.21118964 -0.23563859 0.089900486 -0.01352676 -0.11161241 0.33844793 0.7146051 0.14986852 -0.114849724 0.10564063 0.5275215 0.34836543 -0.009839358 0.3344885 0.09708739 0.023874223 -0.113931715 0.57880235 0.2844323 0.08005547 -0.10740553 -0.10881364 -0.032751963 -0.014454588 0.33374944 0.20431784 0.27712238 -0.06882183 -0.10737215 0.39715567 0.15364413 -0.26044852 0.5811644 0.33326447 0.287947 0.24292725 -0.36516395 0.20629305 0.3454247 -0.4415569 -0.31114483 -0.19288228 -0.021145508 0.06335989 -0.02848342 0.35371596 0.22384273 0.03000909 0.34361053 -0.29675043 -0.24074422 -0.19329686 0.3959757 -0.303841 -0.18072553 -0.1654877 -0.43193465 -0.22955896 0.390669 -0.035241485 0.017076664 -0.22766246 -0.20997132 -0.31267565 -0.096968755 0.14886212 0.14329606 0.26063198 0.7625277 0.29714972 0.04006712 -0.11179979 -0.4766639 -0.10020983 0.16789651 -0.4280566 0.027516872 -0.34277523 0.22208904 0.041521452 -0.35793087 0.45516354 -0.24200642 0.61862975 -0.052187834 -0.124610804 0.19826888 -0.14792728 0.03726528 0.4733451 0.14092222 0.058591947 0.069832675 0.29301426 -0.22791278 0.08471149 -0.17224075 -0.022296906 0.37114546 0.62340367 -0.51358104 -0.3074415 0.119554654 0.24944663 0.37574682 0.06962901 -0.54756755 0.66794634 -0.27744448 0.28405693 -0.3773982 0.08721686 -0.14172629 0.48736823 0.022380143	Hydrogen peroxide is an inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond. It has a role as an oxidising agent, a disinfectant, an explosive, an antimicrobial agent, a cofactor, a human xenobiotic metabolite, an apoptosis inducer, a GABA antagonist, a neurotoxin, a genotoxin, a biomarker, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a bleaching agent and an emetic. It is an inorganic peroxide and a member of reactive oxygen species. It is a conjugate acid of a hydrogenperoxide(1-).
51399572	1.8243388 6.0640984 1.1345458 -6.104687 -4.0891175 -12.752569 -4.1866565 2.4710715 -0.15553059 5.2967143 5.159796 -10.085952 -1.8938766 2.0594373 -0.037601545 -4.267763 1.6469839 -1.0042903 -17.229113 4.42345 -7.6616187 -10.116079 -8.188435 -12.251991 -8.335042 5.7610307 2.11654 13.670127 -2.9472368 -7.014121 2.941652 -6.120359 0.5998051 8.663949 13.829751 2.998557 -5.1556463 11.5079365 -2.4299002 6.080325 -7.900752 -1.2847556 -0.8554603 -1.9941874 -7.254648 -2.0640595 -0.16281615 3.3907952 -2.5548203 13.306686 10.413496 -1.7764877 6.7652435 5.871679 9.195834 -1.7679901 1.4248121 3.0196803 -1.9035901 -3.2437117 0.48749408 -11.266637 0.13377316 12.8559 -0.8774626 -0.52977884 6.108662 2.7956836 4.2298546 -5.9248233 0.45134905 4.820802 -9.575151 2.4826488 -1.2617826 -3.9145272 -11.3034725 9.8813715 1.2367872 3.7471244 -8.912791 -5.364365 -3.0949774 5.8487554 4.271904 -3.7458284 4.115301 2.2677855 12.743848 -5.6636147 -0.39303273 2.1394286 2.805757 1.8026103 -3.3596525 0.7243351 4.7117014 0.3475291 1.2883056 0.13636817 7.9928885 -1.5299461 -10.001533 -3.1111133 0.3259781 3.882131 -1.3639996 -0.8995522 1.8805766 8.499648 -4.546553 2.077126 -7.3355417 -1.340048 9.466031 -5.1181493 -3.024719 5.034139 9.072953 10.416577 10.208801 3.1811562 -8.23436 -1.911819 4.687549 -20.014055 14.236305 12.57807 -4.942996 6.5259275 8.103223 -3.0176456 -10.562133 9.346715 14.280184 1.1615926 5.409882 2.1685374 18.239204 6.5690956 -6.095857 -0.22079822 -0.19567746 7.8899193 14.550796 -16.114727 -4.822946 12.785442 -9.328311 0.5693993 2.3462918 1.5566019 -11.936718 3.676257 -0.36990118 2.612104 12.674258 10.691349 17.434107 -5.727034 -16.832527 2.346446 -5.362758 -8.880243 5.6405582 -2.6600215 16.354305 11.041801 -8.475974 3.1075976 3.8074777 12.307256 2.4588096 0.75327015 -4.996323 -1.6852436 13.270776 11.74234 -9.111442 -8.766629 -2.1325703 1.0847758 -10.874129 1.2688535 6.2758446 0.7825483 -0.49804145 -0.8535939 4.075739 5.8423433 6.0507665 10.63729 1.3003397 1.0637298 -0.49775076 3.4017057 5.275833 4.974374 4.160312 1.7071855 -4.754665 1.183271 4.843091 11.757405 2.686796 -5.388977 2.2539866 -0.2804606 0.0030209497 3.936236 0.3303398 -4.192452 -0.51654005 -7.4637494 0.020935602 4.2739553 -3.655949 -2.504397 6.4248867 -3.0199127 -0.124863125 1.6455837 -6.6042824 7.5781255 -14.1998825 -2.0808375 -6.000046 3.2067792 -4.8361626 5.375981 1.9547467 3.1598935 -3.8277142 -2.5176775 3.4165182 0.48248944 10.618242 -0.379477 -9.3262005 -3.7933178 -2.1726391 -1.1982095 -0.8022799 -1.8179861 6.871928 1.1744322 1.3723791 -2.7279782 -5.412731 1.1692922 8.779233 1.7937872 -3.5055428 4.5144386 2.1878479 2.493676 5.315913 -10.6971855 -6.386519 -1.5529753 -2.272344 -8.428229 0.018166631 -1.504023 2.0909755 0.8254005 3.216998 -1.0646172 8.5415325 -3.0085104 -3.4640615 -3.2789528 3.3283484 2.5579665 10.238321 11.526682 -0.24864082 -5.0425267 2.782524 0.40060872 -6.379604 0.38080847 -2.1652088 0.050033063 9.536992 -3.2993045 -4.269394 -2.9011586 10.865951 4.0489173 10.330699 -1.0928848 13.737264 -3.5653887 2.124569 -14.540727 1.0400739 -2.828554 5.9883647 6.547488	Mupirocin(1-) is a monocarboxylic acid anion that is the conjugate base of mupirocin obtained by the deprotonation of the carboxy group; major microspecies at pH 7.3. It is a conjugate base of a mupirocin.
46173730	2.8380208 13.790339 -3.0101438 -20.800655 -8.5278635 -17.898705 -6.0559473 13.278233 -2.262793 21.390657 16.888523 -15.404625 11.723767 12.77823 11.570294 -18.327372 14.575292 -0.008728161 -42.20001 -7.848569 -2.2017663 -19.910442 -16.697805 -25.12428 -15.854828 -1.3429087 7.468075 43.29266 -12.664962 -18.434763 -3.8413863 -0.07113345 8.312349 10.103607 33.300674 11.568357 -1.7516029 17.396673 1.1642848 -1.3425982 7.5209613 -6.412425 -2.5748696 -19.438128 -24.405611 9.908755 0.82768077 7.1575594 -3.427342 19.650276 23.24172 -11.068068 25.405258 22.675653 21.743595 -9.170404 -9.874123 -3.951982 -6.65133 -19.35977 14.514621 -19.83346 4.7154293 31.762568 -12.915044 9.260147 8.256414 -7.6230526 21.492765 -3.98335 13.448694 13.848023 -34.43636 9.774618 -6.8335514 0.8225384 -24.641884 12.918815 9.641162 -11.018792 -18.517267 -3.334559 -9.411982 11.170905 5.085067 -0.035179913 10.370103 -4.066127 21.062555 -9.0372305 -3.709694 8.257156 24.94433 3.718883 -2.3998075 -3.042812 20.901329 0.6918988 12.381848 -4.9467688 14.292342 0.7462368 -25.038166 -11.523448 -9.117704 12.907912 -1.3621395 -3.4239225 16.914263 15.724991 -14.51258 8.233684 -25.899426 -4.891571 0.15537666 -13.563038 -14.383709 9.558175 19.560978 32.697075 28.443392 5.4943385 11.459711 9.950554 6.93533 -47.229378 30.313667 27.363953 -10.115269 27.579458 15.640375 -3.2165363 -28.826912 22.055172 34.671303 -4.8544774 3.3657897 7.931594 52.788185 29.341372 -20.750246 0.7266231 -2.0860767 19.960371 26.4586 -60.924046 -10.400236 18.83794 -42.528072 7.3418417 -7.1251874 0.8739136 -44.605778 17.42648 8.943457 -0.4700338 24.707266 37.24504 49.340946 -18.698767 -43.372547 10.970562 -14.019083 -22.78251 10.724635 -4.649166 19.089766 28.380398 -22.71032 6.0435696 15.620493 31.925665 1.2568134 7.600862 -17.005308 -8.752359 37.647026 26.52677 -13.504332 -14.270132 -4.9998064 1.6576887 -23.269419 -2.4665408 23.974415 6.6351223 -8.225646 -3.0886104 2.0742624 4.259564 5.039895 36.59536 12.890862 -8.34523 2.4807456 9.196621 19.264128 1.6445276 4.0498466 12.278089 -4.8718576 0.17860298 16.890703 19.967451 1.2280577 -5.5328712 4.812449 -9.446463 8.904819 7.8802695 -14.214214 9.058167 -2.856093 -24.104458 7.8068004 -3.1220906 5.96124 -0.83244747 26.151857 -8.041168 -3.9426177 21.166147 -18.11124 16.334253 -33.594456 9.489509 -14.884443 7.8346663 1.3439976 8.167932 3.8531864 8.460482 -10.827904 -14.14763 6.6804185 3.5357141 17.465631 -15.364752 -17.835936 -23.531185 -5.512526 9.243395 -0.02173376 -11.186844 0.4172306 9.920564 -1.2115163 -4.0835156 -9.101763 20.8772 10.0984 -0.87145025 -0.1982044 5.6740713 8.590568 -2.4364605 12.906086 -24.071571 -11.81283 -5.0735097 -8.351111 -29.212822 -10.111411 -0.31338012 4.711716 14.802803 14.759149 9.416748 15.178552 -8.266316 -12.421419 -4.3158464 12.7594185 4.597044 9.387822 27.436546 -3.2788777 -3.9912353 13.70689 3.0387564 -23.178598 21.285969 -17.835518 -6.1555233 20.621754 -9.103081 -5.141971 -8.329554 31.46095 19.985527 22.327906 4.951908 20.926105 5.23854 1.2008202 -21.034332 3.168623 11.346328 11.273964 8.36481	Alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate is a polyprenyl glucosyl phosphate in which an alpha-D-galactosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of an alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate(2-).
135567331	2.161932 20.85714 0.6432906 -0.800648 7.2147055 -27.636448 -7.2168818 13.743367 15.561513 8.504143 9.519375 -18.503578 -7.4047694 21.660067 7.3790827 -3.679595 6.155644 -3.8667707 -36.721313 14.73574 -15.539662 -13.990336 -22.935015 -7.207549 -15.031958 0.63835686 -4.4373407 12.108452 0.7420999 -12.300392 4.544606 4.1067696 6.0953436 8.766216 22.669172 0.8605688 1.4088004 12.966602 5.157665 -8.894527 -10.771833 4.522089 -6.1532035 -5.630383 -12.552138 -0.67749643 4.7130075 3.1951165 2.237233 11.193458 15.7581 -5.724297 9.75483 9.403828 14.068118 -5.758113 -2.3388405 -3.6983922 -11.608499 -10.35945 1.6463882 -6.790614 7.869039 9.093816 -9.657353 0.1837471 2.2903917 5.900158 1.9901842 2.5606213 0.8120173 2.7804112 -16.937828 3.804586 -1.9719262 2.040181 -17.210863 16.020494 5.469408 7.7854137 -4.679319 -10.145858 2.4876082 8.573053 -1.9787563 0.65956813 15.888996 5.3242555 11.596118 -13.296583 -4.755236 -5.8707867 4.3794756 -2.0596058 -6.304794 -2.197465 10.683518 -2.076113 1.0041575 -2.109786 5.5544806 2.4981415 -17.773275 0.41794196 9.392261 -2.578322 8.476171 0.34967393 4.3768992 14.195512 -12.899241 -0.6084366 -3.9150639 -5.662635 21.35967 -6.7486753 -0.57384515 1.9267694 19.266413 12.54938 17.208307 -1.4384346 -30.307436 -1.0291439 14.191743 -17.016407 30.115559 10.097323 -6.079474 15.898178 6.2987876 4.8600726 -18.683498 19.906244 33.022057 4.565353 10.660118 -3.0684083 21.53347 21.062355 1.3756611 -5.724149 6.688035 13.376745 26.598948 -9.454065 -8.0557575 26.559595 -23.675982 2.438513 19.37833 1.8107345 -29.207205 -0.30807433 -5.875606 5.8347745 24.620193 16.05804 19.445547 -11.561904 -9.046368 -1.6441795 -24.854383 -5.9215136 6.2065535 -14.999553 37.924873 9.101467 -8.685114 -4.15468 6.7076607 1.4185033 17.876495 -11.592176 4.157535 -3.6656313 13.093829 1.8968698 8.162224 6.43523 -5.598897 -0.32287204 -2.386365 -7.683074 16.058338 -5.983918 0.10270852 -6.1363244 0.8372667 -9.745274 19.968002 2.5249999 1.0392989 -1.6493473 -7.152143 7.294789 -3.0913913 -8.899565 -4.264336 -2.4217103 1.5299361 -9.845997 11.561216 15.42042 8.179247 6.5520124 2.0137749 -9.889477 11.19617 13.118943 5.443705 6.8761935 -2.5060859 12.37047 -0.73807245 14.692403 4.244656 10.55616 3.9053764 -6.657064 -4.2636037 -26.086403 -6.952149 4.9818482 -10.710169 -14.824419 -4.780313 -8.273175 7.536453 -7.741222 -2.714417 10.425657 -0.38146463 0.7666909 -4.573505 1.5366447 16.017912 -1.771086 -3.634926 -5.6354146 2.2729487 -10.466788 -7.705782 -1.7608436 10.204313 -1.6212606 1.8313029 -8.652099 -0.9240562 -5.2408857 9.786356 7.757373 5.2884636 1.986964 2.3131285 13.178937 -2.846612 -24.418266 -7.237377 -2.7716458 -8.844247 -6.5638156 -2.030365 5.804014 0.79540896 -5.2846403 4.341433 4.112889 1.632667 0.32515645 2.389176 9.083759 8.048079 -5.6615767 23.948698 6.1282597 5.134974 -11.8949 0.036452226 4.583657 5.6958227 -10.652613 -3.062108 0.5522934 7.4755235 -16.220106 -2.3301356 -9.713003 6.3165054 -7.892066 4.765307 -5.328769 16.516356 -7.1966877 2.6761205 -12.824943 -5.3641677 3.0031202 0.6005343 4.6829424	Gp[2'-5']Ap[3'] is a (2'->5')-dinucleotide comprising guanosine and adenosine connected by a 2'->5' linkage and with a phosphate group at the 3'-terminus. It is a (2'->5')-dinucleotide, an adenyl ribonucleotide and a guanyl ribonucleotide. It is a conjugate acid of a Gp[2'-5']Ap[3'](3-).
14136881	5.6536055 4.6889877 -0.08068483 -3.820063 -5.8080397 -6.449064 -5.8270864 -2.6666484 5.078966 10.759496 8.99395 -8.2840805 -4.7437506 15.922685 5.0052648 2.084338 17.239214 -4.2761655 -12.490507 7.391684 -5.8587356 -17.384138 -11.6948395 0.84943366 -10.905724 4.304592 -1.2126217 17.780413 -0.90440965 -9.440596 3.1314054 2.2198312 -2.215904 7.228276 15.439598 -1.1433148 -2.3094678 8.542263 -7.710976 0.54066426 -9.48456 6.0537863 19.312437 -4.4653206 -2.8780057 -3.8263958 1.0303445 0.020286404 -3.6718047 7.398384 8.115782 -8.58893 6.2911625 -0.87029403 3.8969247 12.553023 -1.6982971 13.010915 -1.1572996 -0.441513 10.075006 -9.731537 -3.4558892 18.271622 -6.21161 -4.2988634 2.555876 4.8171153 3.4412649 -5.8689046 -7.9179196 2.1255705 -11.397283 -2.2828665 6.217292 -6.7156816 -0.81342685 14.631948 3.6721845 6.3420253 -6.069739 -2.5400846 -0.45427796 9.873149 4.4692197 -7.4304585 5.5332956 -6.6022553 14.756612 -3.7122421 4.8295937 -1.6521155 -5.364777 4.2094913 -1.5998898 7.2138186 -0.979393 5.564763 -7.7466173 -3.808346 3.5330741 -12.923753 -8.421972 2.1822405 7.2298117 8.146979 -8.875924 -12.338299 -5.0112042 11.871775 -10.574443 7.228793 4.3441973 -1.9874203 11.777512 -8.932203 0.8613396 -1.5167542 7.9624224 10.959474 3.8738909 6.5195646 -6.2883177 -2.8897178 12.591912 -15.857625 12.994762 3.9796164 -5.8594074 10.759777 0.7628654 2.959546 -14.811513 4.4236984 14.783922 6.792728 4.8039813 2.9756505 16.00133 10.293725 -8.931557 1.5905588 2.4638646 5.6589484 2.8316164 -10.681027 -10.044324 7.7631974 -6.9814763 0.7303507 -6.68104 -2.0968962 -9.637679 5.108706 7.1235633 -1.1964278 8.656929 7.332086 12.313014 -6.168077 -6.9354672 2.8570151 -7.664692 -4.3195195 -14.942041 0.7251352 14.115978 3.2537107 -8.100608 -4.0757957 4.422697 9.228177 0.72140425 1.4868469 -4.931564 -4.4343057 -0.2834121 9.59603 -4.0382934 2.2107952 -7.6534357 5.2642994 -10.913511 -0.30331033 8.150571 -1.3302207 -7.150551 2.010922 2.3760161 1.3291514 12.408452 7.0945573 6.1768575 -7.7290106 6.284518 1.1819353 10.171427 -1.9571893 2.9995492 4.100718 3.7611797 3.39899 7.8645678 13.232148 4.902023 5.1072273 7.279542 -1.0897342 3.7880542 8.131469 1.7481624 -1.8144387 -9.000199 -9.881945 3.879902 2.8259637 0.36191908 -3.5682845 2.046439 2.9476175 6.4183135 -6.3007665 -6.4859853 0.18061845 0.14783284 -13.163182 -5.944868 4.7535605 2.5421808 8.782709 -2.0193202 0.27435297 5.5957284 -5.385492 1.856274 3.8341212 5.0045652 0.28937078 -5.5233936 -13.591637 -6.9514866 0.44941437 -7.440425 2.929529 -6.5231023 -3.127428 -1.551671 7.3178763 -4.5217485 -9.163931 3.025087 2.294099 -4.7513866 3.4340172 2.0493667 11.593994 6.812397 -6.829886 2.5176716 0.92755055 -13.117864 1.9774436 -8.258011 -0.7165113 -5.3676825 -6.451755 4.3608856 -2.1018677 6.9400263 -4.8996806 -0.1355406 -1.3812255 -4.829649 12.60462 9.010332 -0.08792855 -4.5305533 1.5606446 -3.8896222 -6.5007925 -14.102334 -3.8656738 0.3471883 1.0329072 -0.90690184 -9.257369 -15.21046 -0.30941802 13.133598 5.9412684 6.244148 -4.250944 18.590998 4.994669 -7.00057 -18.299799 0.9406892 -5.706526 4.0422206 9.389061	23-hydroxyursolic acid is a pentacyclic triterpenoid that is ursolic acid substituted by an additional hydroxy group at position 23. It has been isolated from Lagerstroemia speciosa and Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from an ursolic acid. It derives from a hydride of an ursane.
2140	-1.5568516 0.7004577 -1.1134361 -10.076342 -2.5565825 -5.4458346 1.4085236 4.5618176 -0.81048435 -0.32857454 2.9777296 -2.8274179 0.036734667 1.0306318 3.0356567 -4.811418 3.381237 -1.9934452 -9.179841 6.958454 -3.343762 -11.485201 -5.464474 -5.3195357 2.6433053 -0.8686763 4.27046 2.8526213 0.006381966 -5.1317286 3.1221762 -2.7683372 2.0679343 2.8663917 1.5711987 7.030389 1.5556785 3.609742 2.4278212 3.6126022 -2.7511306 0.1729264 -2.4000862 -5.0510287 3.3757398 3.4961922 4.16014 -1.3342178 -3.4297328 7.425846 7.7931666 1.7953092 3.1401162 8.388239 2.4525769 1.618202 2.6451607 2.1998844 -1.531253 -2.564215 3.8334212 -2.0480242 2.368679 -0.050703645 -5.788015 7.5987396 4.5892363 0.106226385 -2.7336106 4.603969 5.0014977 -0.709922 -10.626708 -3.56701 -7.337053 -2.6330802 -4.119676 0.07764822 8.037466 5.9205494 -8.123629 -2.589313 -3.8147392 2.2378488 6.8703303 -3.1190076 0.6803025 1.5084013 5.3734684 2.3572378 -3.716237 1.2952125 -2.4122396 6.11442 -0.11364629 4.3174496 5.0252976 0.7104348 -3.5518842 2.1272552 6.972077 -4.7187114 -6.33289 -3.59132 -2.1082604 -3.3005774 -2.8100185 0.06366974 -0.17123212 1.8961589 -3.554427 -0.54120255 -4.719617 2.2145236 1.6813668 -3.8587503 3.0429003 5.924223 0.7098235 7.349101 2.9090176 -3.2016857 -1.2362328 -0.33453923 4.547966 -4.1610928 7.364072 4.0182667 -4.460943 2.1412246 7.2915783 3.118805 -13.266101 9.531582 9.411779 2.5883777 -2.8231447 -4.4738307 13.197085 7.4056425 -2.6449938 -3.4363012 -4.5393796 2.5970047 8.565584 -13.218148 -2.2545488 5.7076883 -5.467812 -0.4530946 1.0809615 -1.0813693 -9.068488 3.9076822 0.24603742 -3.8837414 9.761959 1.3511842 0.4437968 -3.6743762 -5.736571 -0.6161184 -5.6659265 -3.3988419 5.6878557 -6.41844 8.438324 5.54618 -4.577489 -0.81028146 2.3790507 3.510662 6.9457364 -2.9608493 -0.5320528 -1.2938306 9.424174 5.5046735 -6.346311 -1.604228 4.4067225 -2.3074148 -2.8373992 4.1630445 0.44460705 -0.8353527 -4.925522 7.5665736 -1.2767966 -0.0047617853 3.8451838 0.967623 1.4095693 -0.4470674 -4.1019 -3.876818 1.5573871 -0.40013137 1.738364 -0.6793729 -2.6911745 -8.681782 1.3251672 3.7731686 -5.8844886 -1.8726213 2.3755298 1.0882182 0.71879244 3.2668464 -0.3045538 6.488517 1.7668661 5.412947 5.654005 -0.0025291592 -5.8951387 2.1229637 1.4285924 2.6654487 2.4427867 5.255253 -8.070595 4.7714133 -5.097279 0.58178467 5.1305447 1.0957973 1.867145 -0.5701734 -0.3427086 5.802766 -3.1456194 -4.2253814 1.8403533 0.52989453 -1.5181055 -0.17991641 -3.6768093 -0.75095314 3.2240455 0.40491295 -3.9333127 -3.708593 5.447619 -0.9847901 4.068339 0.20169699 -4.805572 1.6389171 1.933192 5.7833242 5.225531 1.4315605 -6.556011 -2.9889655 5.781388 -5.301532 8.456694 -2.9814389 -2.8826525 -6.3315334 3.0127163 -0.3666461 -1.8435152 2.4012194 4.899115 5.0032973 5.5525327 -2.1062715 4.3844004 0.48182574 3.2974095 8.031985 5.7258315 -2.8473146 -1.241383 2.7091944 1.4639031 2.7698295 -7.5772467 1.0771971 -2.3071897 2.102566 6.117573 -3.5363798 2.6210485 3.1553204 3.9297535 -0.9270046 7.7067237 -5.299787 6.3610296 -4.3885107 -0.88607544 -9.231288 1.151965 1.9990103 6.739664 4.3298397	Amidotrizoic acid is a member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound, a member of benzoic acids and a member of acetamides. It is a conjugate acid of an amidotrizoic acid anion.
6928499	-1.2126613 3.058917 0.6297403 -4.3514147 -0.85788935 -6.1977262 -2.5407896 1.8649523 -3.0637703 1.8413069 3.8061 -2.678745 0.46185973 0.5241992 0.7314177 -2.9054382 -0.43488738 -0.49016708 -3.928502 2.1796842 -4.635763 -2.7289176 -2.2814825 -4.134836 -0.45285383 -0.1734782 1.6863804 2.9971516 -1.142942 -4.417663 -1.4371716 -3.3718948 0.9308804 1.0831767 0.36120716 2.7576747 1.6024953 1.5792639 0.8576225 4.0774045 -2.1041694 0.790497 1.5498829 -1.3405488 -3.7465322 -1.1276902 2.4908388 0.024442922 -2.1036959 3.1188369 5.4938807 0.77505594 1.4712515 3.0556512 1.6892908 -1.0120424 0.81428206 -1.4524556 -2.8036854 0.34522974 0.21227045 -0.052146766 1.5233835 1.0366704 -2.557488 3.77865 1.0051339 -0.31801885 0.35533655 0.82217693 0.25991553 3.4120274 -4.1684036 0.038198367 -2.8069954 -0.5543468 -3.0810058 0.69126046 0.6590549 3.5166626 -2.119616 -3.1920938 -0.48111925 1.0051919 0.75749624 -2.028544 1.4185508 0.6017299 2.6320329 0.8558789 -0.44159183 -1.9656982 -0.9577919 2.1313024 -0.9680729 0.63015294 0.68278766 -0.26584503 -4.9705863 -0.5839648 0.3764674 -0.5363949 -3.3025596 -3.269394 0.5915736 -0.9423218 -0.6368453 -2.6414762 0.91830504 2.2327662 -2.334426 -3.7701733 -3.9303281 -0.28850523 3.1815665 -2.5863025 3.3392053 2.071086 1.4867129 3.173928 1.2327981 -0.87945646 -2.6071208 -0.78677297 4.6789775 -4.67489 4.352489 6.28006 0.8224293 0.37300932 5.2484155 1.5074782 -5.7512317 3.7122247 3.5615444 1.1111871 -1.8737266 -3.4804275 4.8285294 1.2100209 -0.8272079 -0.83699036 0.61741894 4.63572 7.462039 -6.110939 0.37331027 1.6367587 -3.506499 0.7845002 3.9599895 -2.473616 -6.655486 0.9674755 -0.3058624 -0.6186126 3.4388847 0.37969327 3.087488 -3.581085 -4.698925 0.36312976 -2.3494048 -4.059492 2.494033 -3.7260957 7.041405 2.451705 -3.6081264 -0.32745123 -0.30952293 1.5867175 3.0010853 0.70148885 1.4703588 -3.651333 6.2174196 3.56489 -5.4166884 -5.392201 5.9695168 -0.14480689 -3.9373267 1.7458433 2.4921846 1.0081575 -4.570794 2.3462555 -0.046119194 1.6923754 5.5834713 1.7114481 0.8161464 -2.9267416 -3.3894434 -0.31695098 2.1850157 1.6632506 0.24366604 -1.0654202 -2.3840322 -4.941533 0.8687341 3.196816 -0.33681887 -0.5624888 2.9285195 0.41876698 3.6554193 2.9436612 -0.5552575 2.241166 0.6409919 0.37310416 2.9552038 1.7645537 -4.6684284 0.28945053 0.8569233 -0.41705924 1.4053513 -1.6980933 -4.344739 -0.0038412586 -5.569291 0.82979447 2.694652 0.22243178 -2.540451 0.5951078 0.1588984 4.329135 -1.6827049 -1.6574395 0.58537006 0.53964686 -0.1035196 -0.6750502 -0.31311756 0.59821117 2.2281601 -0.8251592 -1.5699394 -1.1520137 0.69658977 -2.9675806 0.92548734 0.3091775 -3.7014747 1.8909978 2.6940308 4.3527412 1.2136887 0.9724592 -3.1030204 -0.031223834 4.1736503 -2.7469003 1.2807486 -2.9224477 0.2568305 -2.8170679 -2.315288 0.9452479 -2.6197708 -0.039209023 -0.6648333 2.128126 3.0530152 0.2530869 -0.09449122 -0.31950673 2.746631 6.190941 6.386279 -2.534793 1.87126 2.7366452 -1.5713264 -0.1383408 -4.588407 -2.5075867 -2.7705073 3.4420419 4.1039467 -1.2139881 2.854436 0.0071519017 3.2021832 -0.7188385 6.087499 0.59165734 4.081414 -2.7560525 -0.1302659 -3.6707761 -0.090883784 0.14433408 2.4755054 2.1521485	N-acetyl-L-phenylalaninate is the conjugate base of N-acetyl-L-phenylalanine; major species at pH 7.3. It derives from a L-phenylalaninate. It is a conjugate base of a N-acetyl-L-phenylalanine. It is an enantiomer of a N-acetyl-D-phenylalaninate.
15276226	1.3340042 0.8652823 0.52815413 -2.2144637 -5.1432314 -0.38931954 -1.4391775 2.3654277 -2.445236 6.484396 3.8210514 -0.25953686 3.8943496 3.9273238 1.1867071 -1.9292223 7.8192453 -0.13162707 -5.8022923 -0.5715806 -1.4134446 -2.343389 -1.4564939 -4.855192 -5.0286303 -1.6296818 2.6211102 8.670862 -2.4021845 -1.8705921 -1.3679801 0.4638497 0.5293229 2.984115 5.8990297 2.763705 2.4675531 2.152059 -0.5415583 1.7021139 1.6816618 -2.5184553 1.3627833 -2.1681678 -1.7603995 0.9420048 1.15973 -0.97463727 -1.0716782 1.068328 3.6099992 -0.5236255 4.209591 1.7974983 1.6354207 2.683622 -2.054031 0.4995523 0.3612646 -2.216403 2.745704 -2.2343388 -0.18872836 6.3449664 -0.31636977 1.2767347 1.9903286 -0.91147774 4.789197 -2.2895892 2.3685234 2.326839 -4.684226 2.3674345 -0.86180276 0.9062083 -3.6872246 2.7028866 2.8038538 0.51243794 -2.968266 0.8395052 1.3207221 3.5720584 0.9228566 -1.0551838 -0.104120106 -0.67234445 3.562135 -0.7909691 -0.97394276 1.4608556 3.3238726 1.7586902 -0.71308434 0.08993654 1.4857191 0.13047281 1.2203445 0.86403644 3.0166929 -0.16658476 -1.6942607 -1.1118522 -2.7316098 1.9540673 -1.6867353 1.2491066 3.2524688 2.8019307 -2.7307358 -0.5364619 -5.7015595 -2.9862597 -3.0588696 -1.1863946 -2.8311708 1.3796368 2.4879508 4.333417 2.3405888 0.23594372 3.1313593 -0.3431479 0.30322498 -6.1569076 2.8679688 2.4582946 -1.6874077 3.5695434 1.7024815 -3.225508 -4.7472477 1.655985 2.5358107 -1.121739 -0.49233916 1.0185419 6.344975 2.0887754 -3.6741445 -0.4244227 1.1360422 4.075018 3.365005 -8.800049 -2.3399413 2.8359876 -5.706234 0.3084555 -2.5432038 -1.8900573 -6.025137 4.68248 2.6264253 -0.97703284 -0.90268755 4.8708515 6.1359854 -1.4887657 -3.124961 4.1659403 -0.6471227 -3.7114248 -0.8527467 1.765815 1.245606 5.2274156 -2.097289 -0.48929432 0.8944411 5.310742 -1.123811 0.30705422 -0.8360664 -2.0915518 5.3100734 2.6147943 -1.3799287 -0.35931998 2.3017185 -1.3487457 -2.1953623 0.024618298 2.7398238 -0.54402864 -4.264564 -0.2202265 0.4050298 -0.010111447 2.4796588 4.1450744 1.9597356 -1.9297454 2.9347563 4.002629 3.6526792 -2.0109293 2.2814252 2.8544288 -0.79865885 0.058991373 2.2118046 1.0907685 -2.3043191 -1.1000366 0.38129902 -2.7038107 2.5599496 -0.6233571 -0.08984801 2.8741026 0.7761955 -2.868364 1.9687971 -0.9141972 0.72811687 -1.2468258 3.8500862 0.7549262 0.67886424 3.6235054 -2.1713738 2.0727348 -5.8376017 1.4607681 -2.1393197 1.1330676 0.4252519 1.7743464 0.15611313 1.0025437 1.7948713 -2.2393308 1.2647544 -0.40630528 1.5222481 -2.7476008 -2.1089568 -4.4291754 -0.7942159 1.4326074 1.6892462 -3.2981725 -0.43394902 3.0555515 -1.3728566 -0.1647987 -2.9136207 2.8199368 1.3226407 2.8139703 1.868588 1.853426 0.40235472 -1.7127143 2.7137082 -2.9253716 -0.7128625 0.04765469 -0.92617613 -0.60868216 -2.9289055 -3.7184067 -1.8568717 1.8448763 4.249844 0.8165175 3.0179703 -0.06980902 -2.6882284 -1.7683549 0.89330137 2.09933 0.20428883 0.7297355 -1.0327538 3.730322 1.2776223 -1.7856363 -7.894263 2.5654678 -5.7310195 -0.5317146 1.4318895 -0.83227086 -2.6505327 -1.9684378 4.1119184 4.5828333 3.3959334 1.585029 4.06415 0.5757907 -1.2373077 -2.0600665 0.79454863 4.0510035 1.6396141 0.92445916	(6E)-8-oxolinalool is a monoterpenoid that is linalool bearing an oxo substituent at position 8. It is a monoterpenoid, a tertiary alcohol and an enal.
46184995	-1.1354384 7.2363787 -4.4601603 -2.76588 -0.85413486 -5.400147 -9.959348 2.7802818 -2.7664142 2.2897086 7.2239714 -9.087204 -0.7292079 13.144294 2.247329 -1.5532974 5.7818933 3.1387382 -10.091521 5.152858 -4.846042 0.36556536 -2.8962464 -6.0725226 -1.5827912 -1.9595559 -1.1333022 9.938806 -3.352167 -4.410098 -0.023177087 0.20632064 3.0526018 5.2867594 1.8654226 3.008656 1.939503 0.96254593 -0.39647222 -2.176602 -1.4098593 3.8771436 3.2940738 -3.6223636 -1.6381263 -3.4150596 8.665392 -5.2134023 0.7127559 0.5496187 7.547885 -1.1347234 2.704098 3.0619154 -4.721604 0.016629048 -3.9697294 -4.825719 -6.868711 -2.1469061 0.28656745 0.55882317 -3.214019 3.3857803 -2.4031615 -0.011563063 -0.99993074 2.1712346 -1.2743044 4.603909 -0.110366434 1.0476483 -0.68649983 -0.6131043 -1.0132258 -3.1173472 -4.1980157 10.757024 8.916522 9.67297 0.38146865 -6.305138 1.6940386 3.7826877 -1.6987302 -2.0175433 1.464346 -2.8621817 11.470341 -6.722716 -2.5204499 -7.282373 -0.8113918 1.1103511 -0.71172273 4.9991417 -1.4281796 -0.761466 -5.5683465 1.5734706 -4.7529798 -6.5371385 -7.830404 -0.34415844 5.4716673 1.8754834 0.48078936 -6.570006 -1.7538513 5.1589465 -2.9667351 -4.4482384 -3.7476768 -3.1752522 10.843548 -5.368725 2.7826686 1.6765525 4.307496 6.5377517 1.3974893 -2.15707 -7.6249285 -0.63654286 9.982914 -6.955801 9.355227 5.8111277 0.3615444 3.9123912 5.4867063 0.6510812 -11.233772 3.1061475 11.175515 3.7743547 1.2057269 -2.529737 0.88888925 8.122219 -2.741217 -1.6017565 -0.23546574 5.5484915 9.870249 -2.7409575 -4.6790876 5.166649 -5.3961463 1.0855502 9.533418 -3.8734152 -13.696621 1.4178863 -2.0241299 -1.5752681 4.3888454 0.88377345 1.7890875 -8.409199 -2.1476486 -1.0138123 -10.638496 -2.8880103 3.6775482 -7.6292386 12.999813 4.8932486 -3.6823373 -4.931231 -1.4960327 -2.8497064 8.959494 -2.393295 3.4882598 -3.7658625 1.6670485 1.8684285 -4.8417854 4.212002 7.0637064 0.43725687 -4.6364975 -2.4717758 5.203552 -2.9141016 -5.1619987 5.37578 -2.2888856 0.24574439 9.418668 -2.9426098 1.7685759 -3.1535676 -5.947491 -1.132174 1.7650816 -3.135138 -1.111325 0.66488206 6.040029 -9.266618 0.9876625 2.4850752 2.4185128 5.5707684 1.5884075 -4.4891014 7.0151954 3.7926786 0.26195183 7.444729 2.7484863 6.1948643 6.3809376 3.1328962 0.07552191 2.186991 -5.0305176 -2.0753257 5.6822124 -14.890875 -6.477033 -5.995753 -7.576901 -1.91666 7.251808 -6.5644665 1.3130633 -3.9934027 0.3425436 7.90996 3.9281268 -2.479215 -2.5438786 0.5604857 -2.0144117 0.97938216 3.1512158 -2.0899355 -0.73452187 -10.779799 -7.1926517 0.20225887 -2.5553565 -2.592889 5.6560435 1.8770076 -5.172134 1.3379714 5.5424175 6.809944 7.441136 -1.4299741 -6.0214796 1.5602217 3.9180374 -6.195896 0.81956106 -8.430505 -2.2692099 -3.456824 -9.378965 5.957481 -9.033489 -0.91618943 -4.27014 1.0645357 1.5375309 6.2617106 3.3346717 -3.411759 -0.14965378 10.130105 13.922179 -5.137085 3.6225355 2.1328926 -2.2939167 -4.5495234 -10.256032 -8.602794 -7.178304 7.487313 3.743586 -4.6209335 2.533724 -1.5309138 5.1662297 -0.78554165 0.2657215 0.39105517 11.40565 -4.1349607 2.463837 -6.078 1.3084998 0.754264 -0.22663935 5.6889772	Circumdatin H is an organic heteropentacyclic compound that is 5b,7,8,16-tetrahydro-6H,10H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine substituted by a methoxy group at position 2 and oxo groups at positions 10 and 16 (the 5bS stereoisomer). An alkaloid isolated from the culture broth of Aspergillus ochraceus, it exhibits potent inhibitory activity towards mitochondrial NADH oxidase. It has a role as a metabolite, an EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor and an Aspergillus metabolite. It is an alkaloid, an organic heteropentacyclic compound, an aromatic ether and a lactam.
56601862	5.9601636 14.744197 2.638464 -3.0933208 -7.3350735 -25.17436 -2.5165763 -2.9873416 18.599651 15.303413 11.962519 -14.898731 -16.188185 26.114851 9.705622 -2.1066625 27.007616 -12.379325 -39.20767 18.68446 -9.701927 -32.37416 -22.604334 -1.8992393 -23.212114 6.072128 0.8494289 26.04328 2.9272342 -14.607334 6.971496 1.5801814 1.0308107 18.228138 36.169315 -1.3821712 -7.118997 17.377365 -6.744575 -1.890732 -22.74428 9.884452 17.114296 -3.873306 -6.239916 -0.53944093 0.93046534 5.649232 -5.424658 28.208158 15.93482 -13.884074 16.97979 0.2124446 18.580723 15.178699 -6.886176 21.846037 -7.676394 -2.3732278 14.746186 -17.405285 -4.959337 25.982353 -12.792088 -7.258663 8.394714 12.013287 2.0027885 -17.835464 -9.547231 5.8639083 -19.559603 3.3180997 8.96331 -12.497776 -19.146036 27.944843 4.6009164 9.613141 -13.590018 -10.929011 -6.4183116 13.863096 7.245202 -9.056773 13.316017 -5.8030987 21.57044 -9.837955 5.836721 -3.18854 -6.7852817 4.5731115 -4.716558 1.874537 8.517804 8.634069 -7.526701 -10.457226 12.888727 -16.457392 -22.813856 1.8707305 20.13198 14.593702 -9.83814 -12.160877 -3.9780571 16.810574 -20.287249 14.700748 11.448995 -5.0242 27.939949 -18.54153 -5.544964 2.953563 19.883844 19.86291 15.745006 10.152695 -18.477907 -7.9697394 20.243074 -39.69373 29.730375 12.327055 -20.196287 18.286966 -0.13170299 5.2197886 -25.307352 19.79097 35.91474 11.946338 13.699587 -0.92202973 27.676838 26.609554 -16.678257 0.5549343 6.452349 9.663072 25.05508 -14.774595 -19.883131 24.59328 -18.821934 0.6914993 3.2907238 2.7863293 -17.945532 6.0695024 7.5722675 5.5838075 25.783035 16.122072 31.241018 -11.528413 -26.285088 5.102047 -15.958511 -3.58679 -10.889057 -1.4315523 45.180077 11.335393 -21.17713 -7.7769256 11.896872 21.162455 8.974532 -2.6604922 -8.153698 -2.8440895 9.821021 21.015535 -5.4246554 2.6541557 -20.080309 8.342552 -22.138466 -0.37922874 7.9606304 -4.642208 -2.3235493 -8.26431 7.1115494 -0.5079279 16.607744 12.06582 8.577333 -0.31267744 8.500582 10.632047 12.03676 -1.0170298 4.7543473 7.292606 6.2154503 4.6109457 12.65975 26.468094 13.456592 6.4352 5.557959 0.6484522 4.0797267 17.3555 3.4837017 -4.405021 -18.753044 -15.520926 -2.390205 10.012739 1.4209573 -3.5525136 5.3113947 -4.0773435 4.0938683 -10.311228 -7.007219 9.864587 -2.704208 -23.514574 -14.874118 5.73415 7.1838923 12.834323 -0.31437123 4.2611537 9.16405 -1.5670711 -1.0619799 5.362305 17.116146 -1.5730717 -19.992512 -21.288746 -11.725251 -2.3489013 -9.1617565 2.3138242 1.2819258 0.10448808 -0.73915404 2.1302214 -7.700178 -10.310189 5.06317 4.1744714 -12.337645 7.9805384 9.437348 21.736645 7.204755 -22.642212 -3.9337811 5.3620663 -20.147526 -4.1914062 -4.6092877 -1.0285268 -3.5424051 -12.681587 12.00827 3.9774003 17.481876 -5.5356007 2.5029123 -2.0174146 -4.512388 13.701058 27.039701 15.896645 -3.2197163 -4.581553 3.7732978 -1.2843343 -13.501719 -9.869488 0.50085664 2.3803163 9.203881 -17.791826 -23.682468 -5.9276648 26.687794 10.643235 9.600028 -10.10775 38.390324 5.1543055 -1.9914854 -31.559336 -0.06346096 -9.915637 11.771909 12.102106	Clethroidoside G is a triterpenoid saponin that is (3beta,16alpha)-3,16-dihydroxy-12-oxooleanan-28-al attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a trisaccharide derivative, a triterpenoid saponin, a cyclic terpene ketone, an aldehyde and a secondary alcohol. It derives from a hydride of an oleanane.
441100	5.29881 13.190168 -2.8572643 0.6991943 -0.32321814 -13.860777 1.52141 8.6187315 11.63569 3.6771889 5.167801 -7.1764607 -3.0697315 16.454266 1.8727635 -1.531159 8.467286 -0.53523445 -24.146942 12.352566 -8.462155 -13.679082 -11.248425 -2.8810506 -10.095376 -0.3833829 -0.82965744 11.544893 -1.5941472 -8.281774 0.47972155 0.8229864 3.9236584 9.182488 15.723809 2.4291568 1.3889983 7.8001246 -4.6700377 -4.577059 -5.852472 7.0073557 0.39552644 -6.472869 -7.4053226 0.25923252 3.9614816 0.94625473 2.1895235 5.8617034 11.292388 -6.760469 6.600321 5.1916294 9.435627 -3.7616975 -4.3707995 -1.9501706 -9.083973 -2.9092963 3.003912 -1.8987741 3.2923021 10.50291 -5.859888 -0.12582311 2.4070306 7.312635 4.908464 -2.9891613 1.283975 4.3911133 -12.685274 4.3569374 1.1495278 -2.6395233 -14.13148 10.714951 5.6854515 5.8385134 -6.1960654 -7.9324436 2.4112597 4.1657596 -2.6586566 -3.2253537 11.123321 1.2163699 10.267689 -8.772509 -2.7883923 0.8575684 2.524679 1.6986773 -6.8515897 2.5274813 9.178529 -1.1842341 4.214965 -3.103879 4.5594463 -1.3477063 -13.534691 -1.6988834 8.329736 0.47483116 1.3120298 -5.0041986 0.35016155 10.4237 -10.032284 -1.5201963 0.57106125 -1.2699139 12.882684 -4.8541594 -0.41971108 -1.1441879 9.94022 5.6964507 8.917474 0.8227924 -18.213108 -3.3335903 8.593141 -15.725581 17.618877 6.461569 -4.1864295 11.175823 5.6835036 3.3154354 -16.308163 12.741311 21.848354 1.9237015 12.85683 2.0943944 11.766348 16.854609 0.2526072 -3.2197978 -2.2161887 6.3852477 18.040134 -4.725013 -4.8752437 17.846828 -12.615959 0.6023642 9.939203 3.7934844 -21.094128 -0.6570917 -2.6094468 2.9078271 16.426947 10.716346 9.828828 -7.912757 -10.183918 0.47362876 -19.206373 -1.0077947 2.419597 -8.136661 22.119427 8.008996 -11.813187 -5.0355616 6.3484993 7.7352386 9.174266 -4.47014 -2.406605 -4.0767846 13.669284 8.32729 5.5077767 7.08991 -5.0806694 1.5018117 -5.9497185 -0.563506 5.1390224 -4.9160495 0.5808377 -3.1175282 1.5006359 -4.164451 7.0253744 6.9334373 2.9260018 -1.2475153 -2.5706978 6.6855364 1.9288263 -4.619584 -5.00166 2.8193736 -2.9214027 -6.44186 6.6427207 10.698708 7.5627146 5.3850265 0.451478 -5.2347 4.8794975 8.69372 5.8592386 1.7439692 -4.5644765 3.4742756 -2.429426 5.4561286 1.6709669 4.6726418 2.7058475 -4.4482327 -5.0117774 -10.225954 -3.4161644 4.297344 -6.33019 -10.778609 -5.89618 -3.0097919 2.6069036 -4.515662 1.8321803 5.5224333 2.329582 2.2427614 -5.394285 -1.1839681 9.188744 -1.6543397 -4.530035 -6.0715957 -0.32086307 -6.4332957 -5.4881606 -1.6335663 6.625513 -2.1278875 2.1326787 -3.0158184 -0.991122 -3.8207276 5.914882 4.837845 0.30692983 2.5003812 1.5331002 7.901111 0.60679704 -14.046644 -3.4683537 1.5430492 -5.4529395 -2.5543218 -5.06042 0.575543 -1.2381102 -3.6733806 3.4089165 -0.93222815 2.6331072 -0.24750268 3.3040483 2.198665 3.601917 -5.639472 12.5342045 5.6942415 2.0438895 -8.374112 1.1441231 1.8077276 0.1631195 -8.20759 -4.753473 3.1965437 4.4669785 -12.412374 -4.551003 -4.684554 8.262977 0.2966921 -1.9475965 -8.228319 15.524136 -4.7742434 -0.26635963 -10.826919 -3.7561631 0.34129494 1.4359223 6.487347	DTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 4-dehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose(2-).
5365371	2.7109654 3.720079 0.98116356 -7.1869655 2.0399172 -4.5305505 -3.7991667 5.804614 -6.62628 4.94956 5.9269996 -8.77422 2.205831 -3.81983 -2.0200293 -5.4033947 -0.3221383 5.615185 -9.567362 -1.3337829 -4.0417113 -2.7275453 0.2960341 -12.852123 -2.2731068 8.194756 0.76220465 9.354257 -5.9879723 -5.908667 0.8030597 -5.107158 -0.8394472 6.429503 7.834078 5.4174323 -5.803505 13.360134 -1.4199536 7.706397 -1.7652773 -9.491885 -0.91995853 -2.2926903 -10.97269 0.47795877 -3.1882262 3.5481768 -1.3419511 6.069065 6.256585 4.135349 6.239615 6.1362653 3.473763 -7.5629168 1.0832734 -1.9961319 0.7762309 -4.126725 -1.1585792 -10.231632 0.30023187 11.962676 5.6582384 1.0499473 -0.3071213 -0.7479763 3.2492764 -3.2101955 0.87163335 -2.0737436 -5.310201 4.8953824 -1.9132798 0.7652935 -0.49768013 5.844402 2.3832855 2.2213407 -6.5087905 -1.6119423 -0.3707803 8.533494 2.4730864 0.042047113 2.5052078 2.406135 11.266484 -6.376592 2.0517468 7.2285275 6.2622833 -1.5330362 -0.20405918 -1.8409054 0.8974744 -0.3037549 4.8888283 7.48564 5.2822905 4.387941 -5.338219 -0.28926298 -8.44308 5.6957645 2.540625 1.2462008 4.444851 8.78275 -4.531644 6.143209 -9.037269 -2.070392 1.0946692 -0.65944153 -1.1053581 4.3485713 6.1652565 10.323705 12.037601 3.2201664 -4.6673474 0.15291263 4.1740108 -15.712536 7.073543 11.147103 0.9852748 6.8803988 12.510663 -8.214177 -3.7529228 4.2343884 6.6070714 -3.6568549 4.5384803 3.1263359 13.507256 0.38833022 -6.4665875 0.71328205 1.0331167 4.925602 10.408807 -15.12886 -5.7324414 11.178692 -9.693082 0.6078338 2.1201231 -0.39940602 -7.2364135 2.7682405 -5.006344 3.156029 5.23802 10.22378 15.066857 -1.4063824 -10.781003 2.7833571 -4.853904 -7.7070074 8.36989 0.98374844 4.97409 10.432758 -4.7833567 6.9722033 2.7884934 8.402133 -1.1938608 1.64852 -1.8009149 -1.0487657 12.979404 4.6839614 -12.163399 -12.694049 1.4929255 1.6673907 -4.425624 0.79036367 7.807648 4.7122884 -2.9832585 -0.06786377 5.8529596 9.434871 3.079468 13.0723715 -2.8965359 -1.248017 -1.2183907 2.6973813 2.1337414 7.1757507 6.254719 2.2490666 -6.672306 -0.974734 3.0141878 2.8586073 1.3141017 -8.377438 1.2549427 0.15733713 0.827288 0.35290074 -4.68382 0.54390603 5.9032245 -10.320778 2.075306 -2.3867712 -6.257043 -2.826587 8.550868 -3.727521 -3.211266 6.7117405 -6.1601796 4.723099 -18.86111 3.453515 -5.7462273 -1.5298618 -7.366787 7.885828 0.18765593 1.5420576 -5.9773464 -4.581888 0.9388601 1.8726463 12.205636 -0.92843866 -3.746903 -0.2608415 -1.4884197 -2.4189525 2.8431752 -1.9682908 1.5705019 3.4809482 2.8321033 -1.7498977 -4.0140934 9.294599 7.075882 -1.94844 -2.359703 3.1214547 2.1856554 -2.0063136 7.199195 -7.539548 -7.251812 -5.956428 1.9510194 -6.426677 -1.5449431 -3.9862075 5.711759 0.5084566 1.7001013 -5.730045 8.443901 -2.9893515 -6.7706056 -3.7898154 1.678507 2.8030276 -1.1149871 11.379503 -3.7793314 -3.0246882 7.469977 -5.3827467 -6.0491414 -0.2761631 -3.2991145 -3.2130735 8.234559 4.684771 1.7210412 -1.3881952 6.409418 5.7477293 8.2853985 2.1663942 4.803912 0.3969965 3.8899333 -6.175085 6.9123287 0.48986447 3.394746 5.626744	Erucamide is a primary fatty amide resulting from the formal condensation of the carboxy group of erucic acid with ammonia. It is commonly used as a slip additive in the plastic manufacturing industry. It has a role as a human metabolite, a rat metabolite, a mammalian metabolite, a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from an erucic acid.
135398680	1.23053 16.336409 2.0691416 0.9494456 4.1506057 -24.578798 -0.4309017 7.8571496 15.194921 5.1974816 4.4684834 -12.377544 -8.175527 16.229626 5.123155 -3.365207 6.2803693 -4.599984 -31.31344 13.915268 -11.056668 -15.2340765 -16.672735 -6.2073593 -13.323971 1.7195215 -1.499503 9.470496 0.4487279 -8.941642 1.9600568 1.5694841 5.440148 10.346126 21.126373 1.4186354 -0.45206928 10.591948 2.7086387 -5.3207016 -10.533817 4.804934 -4.721324 -4.1036177 -9.657875 1.1934549 3.1476135 4.558232 1.2187086 13.442122 13.185809 -4.880972 8.809058 5.821126 14.868603 -3.9036064 -3.1023755 1.1305124 -8.831305 -6.5553665 2.8339355 -6.4102488 5.7418847 8.266079 -7.699264 0.0029414818 2.8000398 5.64642 1.4347001 -3.3174026 2.3244226 5.1232862 -14.9474 4.589728 0.08775957 -1.6388171 -16.969975 14.512347 2.3933141 4.8282113 -6.0136333 -10.287482 -1.2315952 5.04933 -0.3133815 -0.48838478 13.80202 4.7014203 9.234088 -9.080292 -3.1139116 -3.3996959 3.1891785 0.38431916 -4.8607607 -2.1963065 11.259633 0.054728247 2.4950042 -2.3066766 7.9311132 2.42992 -16.35668 -0.39173716 8.768713 0.39126435 4.8526707 1.7232869 3.7807002 10.348567 -11.275578 0.90380526 -0.07260752 -3.7166257 18.908789 -7.186766 -2.5373547 1.7554168 14.626792 9.781294 14.047518 0.58171034 -23.81673 -2.2742076 9.162654 -18.128609 23.273396 9.6549635 -8.53542 14.015906 3.9331164 4.5254936 -16.276209 16.245481 29.028427 3.5818472 11.08065 -1.3634142 18.871883 18.012165 -2.5809433 -3.530293 4.2843275 9.309323 25.077765 -7.4286833 -7.7085876 22.52692 -18.565119 2.832142 15.285748 3.6280918 -22.712208 1.1724117 -3.3846624 6.776912 21.89345 13.727231 17.996153 -9.287987 -12.398536 0.4180603 -18.989843 -3.5116308 6.2396317 -9.920563 33.125175 8.109022 -9.400001 -2.8637314 7.692711 7.377309 13.112332 -7.724434 -0.05519715 -1.6793765 15.113232 6.9683805 4.751367 4.4790735 -8.609126 0.23442543 -6.2962866 -3.6103098 9.087306 -5.463799 3.257447 -7.312373 1.9969652 -6.660911 13.385943 5.9761796 2.4170995 1.21366 -4.4531093 8.8409 0.7656491 -4.5432305 -3.372836 -0.5583009 -0.9185215 -6.4978385 9.431909 14.420482 7.730215 4.1614904 -0.76610863 -4.7605014 6.6941724 11.258348 5.067868 3.211917 -5.4985247 5.2732215 -2.710591 10.4205265 0.92745537 6.739437 5.9219027 -6.107627 -4.6478105 -15.016379 -3.7830522 6.6979914 -7.402644 -13.264427 -7.665479 -3.9752696 6.4965744 -2.9179232 -0.8515789 6.935491 0.8621427 1.9612497 -4.5705233 0.023643197 14.7761545 -1.671744 -7.2640033 -5.875255 -0.19363672 -7.2431273 -5.157316 -2.330586 10.017411 -0.29005405 1.4829121 -7.458859 -0.5421277 -2.841038 7.4838676 5.477827 0.16742925 4.578968 4.9696107 12.001099 -1.7179738 -19.689524 -6.958541 0.61880106 -7.5265756 -5.7865157 -1.0156016 2.5396478 1.8660442 -4.446902 6.764226 3.064792 5.0950117 -0.8870804 1.5902531 5.963189 4.850434 -4.6764803 19.179855 11.70756 2.077994 -10.998926 3.109316 4.7538633 4.414259 -8.310756 -2.8323605 -0.45424896 8.481295 -12.628932 -3.9398181 -7.4546113 9.021886 -2.2707844 3.148772 -6.629799 16.888863 -5.110668 3.2743318 -12.3911295 -4.7007756 0.2051748 4.408418 5.4449778	GDP-beta-L-galactose is a GDP-L-galactose having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate acid of a GDP-beta-L-galactose(2-).
5281665	-2.8368533 2.5210001 -2.3414521 -2.7371254 1.0350316 -7.859385 -5.255258 3.6636496 -0.8789568 1.2428726 7.256058 -8.15287 1.0631961 11.434053 7.4324794 -0.41788357 5.659933 0.7200334 -12.340819 4.4746165 -4.271002 -5.999665 1.2298845 -5.587936 3.314137 -1.0129316 -1.1638532 7.8972836 -3.6636336 -2.2487428 -1.3533984 -1.4908973 4.722429 3.7696762 0.31786 4.3014345 1.0255278 1.3916715 1.565361 -1.7385402 -1.3789917 0.92399204 -0.705557 -6.7878995 1.657898 -1.5897149 9.174384 -3.9541707 2.0505428 7.9709573 6.316917 0.897202 2.753393 4.2014785 -2.3815656 2.2478147 -7.6077976 -4.894469 -3.5427375 -1.3305532 -3.1442661 -3.1876228 -1.5902852 0.2963018 -0.21657073 -0.50579476 1.1917813 2.624418 -1.7769543 5.3195662 4.200211 -2.0073147 -0.081673406 1.3727725 -3.0868843 -4.697921 -6.5888762 10.4944105 7.993885 7.0052657 1.011814 -5.121724 0.5636702 -0.5557407 0.3277552 -1.1675107 0.07545635 -2.4964938 9.670034 -4.0581803 -1.0771992 -7.933386 -0.796357 -0.54776454 2.212701 1.1781932 1.1671365 0.61678946 -5.877185 0.1915269 -0.6836288 -7.0329366 -7.943777 -2.4054735 6.431212 1.4146302 -0.7413819 -3.2977338 2.724001 -2.6068654 -5.5168447 -1.9399279 -2.0899808 -0.22284287 8.090963 -4.4742637 1.0653722 -2.9248104 3.1505797 7.565809 3.7611094 0.48567203 -5.9777403 -3.6484506 8.143134 -5.4863873 3.7664044 6.2041926 -4.6918225 1.6374291 2.5516174 1.909124 -7.5580926 -0.21227142 10.267625 5.9281964 -2.7067711 -4.6403594 3.4593215 7.647566 -2.6867695 -2.9738815 -1.4512451 6.3329716 11.039138 -5.681026 -0.9253528 0.68664336 -6.9157796 -0.34498256 9.575682 -3.6537123 -14.618302 2.8084345 -4.947239 2.8306327 5.8621955 1.4388615 -1.5106549 -7.913426 -2.0049486 0.93540204 -1.3037107 -3.8749979 9.738517 -3.6801057 11.851119 4.3665466 -2.244031 -5.6215796 -0.6098976 2.6542792 6.683465 -2.5430908 1.7638475 -0.9978339 4.6409707 -0.26811942 -4.2518907 3.8361473 5.1549125 -3.163481 -9.41769 -3.0690925 3.517093 -2.043812 -6.084128 3.477668 -0.31142497 2.1202242 5.934542 -1.1267247 0.30375725 0.5499538 -8.179881 -0.63539207 4.017244 -2.0623267 -2.5467532 -2.4937549 1.2835648 -9.875875 2.0168006 3.0463383 -1.3580071 -0.7766284 -0.61260414 -2.2003398 5.7595024 2.015332 -2.0992599 6.89276 0.31257966 0.19909087 3.5270622 1.358824 -1.6460632 5.3932047 -1.484538 -4.6153913 1.3608019 -8.993244 -5.343239 -2.5776567 -6.1341205 -1.1754538 7.720413 -3.4420152 1.8296634 -5.755438 4.508105 8.881845 3.135501 -1.4508569 -5.075947 -0.56707567 -2.46841 1.3188833 0.040840913 -3.5313954 0.7267323 -6.813009 -6.091998 -0.03225719 2.5608032 -2.1701756 3.7476814 -0.6854483 -2.6463652 2.606405 1.554778 6.6214857 3.529561 1.005479 -4.205829 -1.0349681 3.2079928 -6.5109186 1.0272939 -6.564564 0.3277724 -4.976339 -5.587397 4.908656 -8.177248 -0.32163912 -0.8648954 1.0547057 1.3411798 5.8615174 5.0507073 -2.8125489 -1.0496047 11.330715 9.337127 -2.0006418 5.181744 5.487985 2.498201 -0.9397698 -8.858778 -7.2651253 -4.9071627 6.6522202 5.9629326 -5.3858294 3.165829 -0.34770843 7.8050594 2.4152486 0.52797776 0.57221544 6.929244 -1.9179081 2.2165039 -3.9963696 3.0489888 -2.9520793 2.5621397 3.0558827	Isoscutellarein is a tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8. It has a role as a metabolite. It derives from an apigenin.
16724520	-3.2892196 4.0987267 -1.6991795 -2.0388327 1.3492523 -5.525751 -8.670824 0.018825531 -2.6596828 2.4173498 6.6406965 -6.151959 0.79960644 10.505788 5.6297584 -1.9861434 2.467001 1.0109584 -9.81457 5.728031 -2.386901 0.45771897 1.2158074 -5.4947066 -1.4950167 -1.3405862 -2.2578363 6.4610972 -1.4562006 -2.501404 0.97241807 0.2383767 3.2641053 3.522039 0.6782361 3.5399714 1.2288876 1.2328535 1.9337552 -1.5890253 -0.28189507 3.9566095 -0.42901492 -2.6441722 1.03338 -4.766407 7.94592 -5.530561 0.52328414 2.3050213 5.8333054 -1.9521571 2.644525 2.870656 -1.4069042 -0.039340407 -2.5285096 -4.355105 -5.5398464 -1.1739501 -2.3747818 -0.80053174 -2.5477724 3.6002212 -0.7330718 -2.012701 -1.6444325 0.29498738 -0.62266463 3.8962784 -0.15428089 0.59262794 -1.1459587 1.2792752 -2.1401799 -0.086116105 -6.0724463 7.297452 6.3331504 6.633721 0.82768315 -3.3889408 1.7028883 0.32681432 -1.836494 -0.008522965 -0.8276191 -3.2955327 8.064049 -3.0337975 -3.3896627 -5.899375 1.3272489 0.47434002 3.0242207 1.7642906 0.90701884 -0.82034993 -2.5952768 0.15256599 -2.5940628 -5.07159 -4.5353417 -2.4913197 3.3379226 2.3281717 0.9014494 -6.3682966 1.5118665 1.9869627 -2.636453 -2.5392127 -5.4179244 -2.9725144 7.179325 -3.5795507 2.9115005 1.8195199 1.7689841 3.937857 2.7447886 -0.61637634 -4.5566974 -0.81831133 7.766063 -6.0557175 5.9898205 3.9007025 -2.4986165 1.1339605 3.0833282 1.3839684 -7.6243896 2.4329143 6.9082737 3.7428546 -1.6672658 -3.811991 1.2281781 6.3432784 -2.902911 -1.5589912 -1.9627677 3.4210649 7.773147 -4.683776 -1.2360246 0.90375394 -5.4883275 2.2485785 7.5337644 -2.890363 -10.96018 2.247536 -2.3710227 1.2977864 2.482253 0.39814788 1.4569547 -8.178805 -2.794578 -0.23219569 -3.7873967 -1.3222098 6.803443 -3.9125018 8.28418 4.7022295 -2.0109003 -2.0558708 0.98667353 -1.8776678 5.7481103 -0.8036507 4.500856 -2.122156 3.1844985 0.8349132 -4.1886897 1.36375 6.019839 -0.52751493 -3.313483 -2.4846401 4.5766115 -1.8156345 -6.181297 3.5476139 -1.2796814 0.88574684 5.4283433 -3.71738 -0.5031335 -3.2071583 -4.0195675 -1.2790582 0.7822884 -2.6191745 0.45948565 -1.3041306 3.7740242 -6.144595 1.2153418 2.1773448 0.69229484 1.8583679 -0.8871116 -1.1085119 6.2474217 3.3802915 -2.4832153 6.695311 2.0880802 3.516868 4.683082 3.2671366 -1.1672567 5.451264 -1.6618721 -2.3523715 3.367889 -10.103705 -4.6795545 -2.1760702 -6.8443584 -1.1791462 8.67039 -3.860833 1.6236535 -3.7834678 1.6907308 8.897456 0.6938108 -3.2658587 -1.4041684 1.9784005 -2.3282192 0.81180835 1.4437438 -0.6972658 0.43037277 -4.8816204 -2.5857637 -0.89734626 -0.40442297 -1.3917423 4.599188 0.045092825 -2.4665112 1.7837945 -0.17243144 3.456777 6.001688 -2.0326567 -3.8557696 -0.2587829 1.8823153 -5.2732882 1.1109296 -6.2067065 -1.9980351 -3.092895 -6.3060923 4.907295 -5.3349137 -0.21770906 -4.3911185 0.9307927 0.040958904 5.299613 2.2685096 -2.5385807 1.7551328 7.404459 9.919091 -4.3599153 4.7014976 3.305854 1.8543887 -1.7950337 -6.2029543 -7.0281873 -5.779818 6.688402 3.418757 -2.8517573 5.5869446 -1.1693273 4.0263996 -2.154625 0.89067787 2.2884367 6.2641253 -2.855407 2.3644447 -2.0485826 -0.0473376 1.2250915 0.7476456 4.501331	4849F is an azaarene that is benzo[c]cinnoline with methoxy substituents at positions 1 and 10. It is isolated from Streptomyces sp. strain 4849 with pharmaceutical potential as an inhibitor of interleukin-4 receptor (IL-4). It has a role as a metabolite and an antimicrobial agent. It is an azaarene, an aromatic ether and an organic heterotricyclic compound.
131801254	3.9877417 5.0417066 -2.5814047 -4.55776 -7.0312667 -4.187761 -4.9488835 -0.29840901 2.8680902 9.684984 9.428511 -9.697329 -2.1205897 14.036978 4.3761215 -1.5962459 13.101175 -3.83664 -12.429942 2.257305 -4.534107 -14.342502 -8.078926 -0.9605706 -9.271381 1.7781243 0.5103029 19.144678 -1.6215162 -9.175383 1.4673662 1.7583266 -2.594984 7.0778565 12.448255 1.6670268 -2.39116 5.5703287 -8.326759 -0.24554506 -3.5983896 3.1074576 14.089561 -6.1762896 -6.281781 -2.7800725 2.0796816 -0.33522737 -0.3539817 5.275239 8.109984 -6.2482977 7.68523 2.397354 3.2801795 8.830889 0.75756407 6.1446595 -1.5298254 -3.9132295 9.574142 -8.726374 -2.6520448 15.179739 -6.0736117 -3.4610493 5.786153 5.3501244 2.4209924 -4.289974 -5.65164 2.28926 -12.456486 -1.1780887 4.731131 -3.9523757 -1.4058523 10.843919 5.5401645 4.314106 -3.604496 -0.36339122 -2.053843 9.410035 3.3940945 -6.2087874 4.2219753 -6.5653114 12.541267 -4.4271746 2.9532666 -1.6403326 -1.1928915 1.1422707 -2.0917904 6.8633027 1.6749754 6.000738 -5.8623314 -3.5665302 1.400598 -11.019757 -8.461083 1.1763643 5.3799334 6.966159 -7.720761 -8.812232 -3.0699067 9.3877125 -11.021663 4.6111884 0.08618854 -2.2182558 5.8398647 -6.2405643 -1.2591714 -2.1964338 7.6694565 12.268637 6.191056 3.8204036 -1.1266515 -0.2819668 9.415611 -15.755023 11.551516 4.881145 -5.0747404 10.605299 5.160084 0.5572886 -10.707457 1.7497344 11.882802 3.7804244 3.3476965 5.2081404 13.814782 11.158598 -9.1798 -1.0921953 -0.85334545 5.693894 3.723658 -11.959406 -8.300938 4.2926135 -8.61561 -1.562056 -5.8050485 -5.0228863 -12.727435 5.6770353 6.357892 -3.3096323 5.168391 6.2955337 10.542534 -5.985581 -6.260833 3.87381 -6.0450463 -7.308928 -11.865274 -0.10722192 8.729026 4.1105175 -8.409366 -4.505203 2.0415895 9.644423 -0.3070364 2.262849 -4.187465 -5.8123255 0.7111453 10.929495 -3.9255428 -0.442235 -3.52053 5.737015 -8.968829 -1.6932025 7.269678 1.590368 -8.721206 4.3650656 4.4130597 3.5378356 7.8052616 8.57488 5.4289308 -7.613734 5.7498426 1.2526932 9.53168 -0.13034248 2.3556054 4.815461 3.3219159 0.5335591 6.63286 11.339938 2.8877127 4.6606283 7.7758694 -3.0854182 4.567434 6.1073155 -0.15795001 0.6363162 -7.7972417 -10.114149 3.0417433 1.4810799 1.459864 -1.2665138 1.2959101 1.5157377 5.342164 -4.9698334 -5.8014965 0.37407285 -1.9839147 -9.000719 -3.8198621 2.425714 0.48711893 7.1341767 -0.039829507 2.071961 2.637722 -6.08474 3.7062218 2.8713803 5.1955004 -1.957109 -2.693237 -12.409648 -6.170026 2.3625088 -5.536794 1.610415 -6.9259925 -0.37957183 -1.1363192 6.5885177 -4.821863 -5.3161154 3.0952616 2.0604684 -4.2903557 2.1778648 -0.71318614 8.784539 6.9957037 -3.4634397 1.7609049 1.5969236 -8.0027895 -0.7172276 -7.69057 2.0631826 -3.9070745 -2.4375486 4.3510523 0.2893621 5.7302833 -4.2588906 1.0811658 -4.1620426 -3.5757668 12.522876 7.0881715 -0.7416077 -1.4485886 4.5583596 -0.4003455 -7.2089906 -15.589218 -0.23384297 -1.6149954 0.6653124 2.3926508 -6.66312 -12.3576355 1.143469 12.822405 5.8695593 7.9507165 -0.35748905 17.287136 3.5149636 -6.511499 -15.846357 2.221229 -2.5480833 2.5666957 7.525567	11-oxocucurbitadienol is a tetracyclic triterpenoid that is cucurbitadienol in which the methylene hydrogens at position 11 have been replaced by an oxo group. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a secondary alcohol. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.
90657180	0.07463201 2.9135473 3.2939668 -7.9801083 0.39229298 -10.385996 -1.3094816 3.60465 -5.928579 6.297455 5.871036 -7.4975057 2.1762161 -4.9900947 -0.80979216 -5.7435884 -1.8726255 -1.2709284 -7.8361797 4.7851696 -10.4702015 -8.181932 -7.5362005 -13.06237 -1.894412 8.220862 6.496023 6.927581 -5.986559 -10.467325 -5.0790997 -7.807673 0.26475573 9.510408 4.876305 4.7395735 -4.4833617 9.588198 1.9955673 13.265795 -3.516972 -6.2192383 0.5439349 4.422815 -10.137128 0.5718303 1.753439 0.9999452 -4.9816327 6.4962063 9.465636 1.2544494 5.9205723 7.1789355 9.015435 -2.714785 4.546154 0.70418334 -1.5293971 -1.808214 0.0636068 -6.9594603 4.555642 6.96521 -4.570833 3.0171936 2.4926608 0.33012575 -0.31417394 0.74412364 3.1966004 5.907881 -8.20651 -0.19989477 -6.240067 -1.7021376 -7.0210133 -3.4534528 -1.1207336 4.1599526 -8.381619 -6.316714 -3.4787962 6.322089 4.399235 -4.346639 -1.1181914 6.7979074 1.9820193 1.9145452 -1.3796217 5.6092024 -0.029353768 6.136834 -2.7930562 -0.44212988 1.2983028 -3.0704415 -1.975805 2.2556877 2.6533182 4.7871237 -4.482264 -3.649974 -2.6562855 -2.3047445 -1.4103225 -1.2516754 0.13492274 8.648845 -6.752309 -2.580825 -8.570801 2.0736873 0.68292737 -3.1913671 2.2434764 1.8143262 4.298874 6.569376 6.628369 -0.91800296 -3.9952354 -3.0891442 3.8492393 -7.9218073 11.382757 9.875307 -0.95338386 4.1373477 10.518413 -0.9043688 -5.234854 8.023102 3.3985643 -2.0624013 -1.5615382 -1.8537519 14.18146 0.6960654 -2.0883274 -1.8995004 4.11208 11.355889 13.05536 -9.3133545 -0.1871486 7.3489223 -6.91286 2.2918558 1.4737058 0.7420918 -6.3646946 0.47888556 -0.86189115 -1.0730374 5.974205 5.8946533 9.403863 -3.3596997 -14.776885 3.24094 -3.6370242 -8.287171 4.4554157 -8.498962 8.50056 6.7059965 -8.065432 3.450902 -2.358732 5.61337 1.087411 0.90020776 1.5012475 -3.490988 13.960494 8.875088 -8.247433 -13.86687 9.45308 -0.56258726 -4.52813 2.9135406 5.947574 3.0189695 -6.8550663 -0.5793143 4.672156 8.076931 9.351728 10.549444 0.4450167 -4.188358 -9.077151 2.794526 1.1376761 4.3748064 4.3474016 -3.173014 -8.862465 -5.4065537 3.7379558 6.913375 -2.840817 -3.7478786 4.42346 2.314818 5.224812 3.4934309 -2.7444737 0.9592494 1.8227504 -2.8744457 5.5478253 3.7020319 -10.479755 -2.0933313 4.53429 0.3409945 0.33293653 6.684752 -4.614402 4.0730486 -14.696152 1.2335745 -0.56027055 1.6132008 -7.7461057 5.1056194 0.035349797 3.5452878 -8.734359 -5.4617877 3.654748 1.6381631 7.337492 -1.5455573 -0.46749568 1.9753683 7.653939 0.19456738 0.14367095 -3.9101372 2.7079954 -4.8330398 2.2116907 -1.7125663 -6.253148 5.2585793 9.89192 4.1282883 -0.9102022 3.858662 -3.1467519 0.09994033 10.759747 -9.124277 0.6616924 -3.3987248 4.742357 -8.335226 -3.2206957 -4.2833333 1.5817187 2.7922199 5.768427 3.2812517 12.222756 -3.3231134 -4.6570144 0.03451428 9.160233 11.129871 8.535757 -1.5443578 0.43482524 -0.9053858 -3.3923442 -5.0745187 -6.6141763 -0.3786012 -4.0255795 -0.14643839 9.878008 1.2568802 1.6633227 1.1713012 6.728688 0.19629493 16.15373 1.2652373 6.094828 -3.5163867 0.07458614 -7.9830546 2.0294862 2.2434714 9.568203 1.9051065	(E)-1-(glutathione-S-yl)-omega-(methylthio)alkylhydroximate(1-) is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of any (E)-1-(glutathione-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3.
52921817	5.1984315 10.225084 1.8397018 -9.591113 -1.1291192 -7.4546885 -8.301035 3.2426724 -15.629405 10.360746 18.02147 -11.121409 6.284048 0.45015138 1.717828 -5.6414623 5.3420615 10.770022 -16.769756 2.257479 -1.9138725 -1.7251748 1.9502611 -16.505161 -7.0039806 10.630565 2.1679409 16.816586 -8.092212 -8.341627 0.6936238 -8.804012 -4.919955 7.028926 18.961737 11.785256 -3.0147994 17.932465 -1.0970212 10.332985 1.8677295 -16.420954 -3.0903785 -2.194932 -14.381545 3.3452632 -1.7672175 3.5573537 -4.236606 7.9485965 13.201617 9.412068 11.604913 10.148216 4.8977757 -10.640072 -2.0647311 0.7191136 1.6363337 -6.51513 -0.36745304 -16.63083 -1.5617512 20.421427 7.121597 1.3520048 1.4936956 -0.46859914 6.992759 -14.496763 5.3817325 -4.762999 -5.4049973 4.7164245 -1.4140053 4.549769 -2.959426 12.818778 5.9983773 3.073615 -7.2619233 0.6025064 4.1089044 17.002638 3.955356 -0.7254423 -1.2416191 0.07437878 17.540442 -13.763696 4.187798 7.346876 13.529182 -4.7439876 -2.5229857 -2.5139508 -1.1654425 1.0559138 4.3252687 9.335475 7.38081 3.5922418 -8.67316 -1.0568657 -14.08609 10.424661 0.17243446 2.6989818 8.097436 12.880516 -7.317039 5.5337195 -16.921473 -7.4530187 -1.170225 2.4936244 -10.401542 11.701431 10.4806595 15.485886 22.25355 2.4624877 1.6618214 1.1005135 13.845814 -29.235882 13.579268 20.768087 -5.87749 15.532733 16.810698 -13.99722 -6.2718587 3.9751077 12.404219 -6.8940306 7.7024984 1.3020126 18.95048 4.398937 -6.6161375 0.9175664 4.946664 7.3529286 15.012343 -24.63596 -7.760988 17.172209 -13.000225 -1.224087 0.41216487 -3.4797883 -14.684721 4.079541 -6.250725 4.1605797 1.773742 14.939475 23.448992 -3.7824214 -16.478767 8.459674 -3.9812481 -8.825906 15.537211 3.156199 4.095706 17.462677 -5.132748 10.066178 1.4797868 11.395114 -1.3324872 5.1096935 -0.7751304 2.9675283 19.894333 4.492862 -14.376045 -11.013974 0.7978956 4.286489 -6.8488593 0.10996949 12.802581 4.8796253 -6.109609 -2.3664217 8.022337 12.951526 3.2348156 17.646145 -0.4380477 -2.399416 3.0961852 8.407266 8.020106 8.46642 10.682274 4.387179 -3.359568 2.3540983 3.9361963 0.52659893 5.4645033 -11.247021 1.6161127 -6.813961 3.3362856 -4.0268903 -6.9911475 3.7112598 12.696782 -16.544525 5.9878464 -6.106071 -1.393775 -10.232451 10.955863 -7.5754414 -6.904965 15.132849 -10.280517 6.0840597 -28.028698 7.9976807 -12.692538 -2.8444667 -9.279043 10.642822 6.364576 2.503007 -3.855291 -8.577454 3.3742735 1.0775294 17.50501 -2.9641333 -12.145189 -6.655926 -4.2180614 -4.0029817 3.568192 -3.531126 0.036703743 7.936411 -1.2684376 -0.7446047 -7.1153893 19.405293 13.769937 1.2809014 -2.7916803 3.3316858 6.414264 -8.537753 14.652032 -6.4393477 -15.428758 -9.8745985 6.3001375 -8.2889805 -5.5492687 -7.1194944 4.5965214 1.851405 9.296443 -9.468557 13.875159 -4.212385 -10.062902 -4.219154 0.16606528 4.3176246 -4.2923927 21.303513 -3.406952 0.8316581 13.440952 -8.856813 -11.493889 7.698762 -5.460467 1.3297888 12.065694 12.50664 2.6585565 -6.056595 11.072732 12.405622 8.577936 2.628109 7.968428 -0.4930437 7.1943297 -3.634057 6.58923 0.59141624 2.9357157 4.2197547	(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid is an omega-3 fatty acid that is tetratriacontahexaenoic acid having six double bonds located at positions 16, 19, 22, 25 ,28 and 31 (the 16Z,19Z,22Z,25Z,28Z,31Z-isomer). It is an omega-3 fatty acid, a tetratriacontahexaenoic acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoate.
57339202	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Alpha-D-Galp-(1->3)-beta-D-GalpNAc is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has beta-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.
7573	-2.629444 4.8440976 -2.2205675 -4.6093154 1.8889009 -5.513954 -5.5243635 2.308684 -6.2626004 1.1181822 4.7244663 -3.6498134 1.7232131 3.3148394 3.072872 -1.9853811 -0.15753424 -0.14677094 -5.736301 3.0484521 -6.102935 -0.47147006 -0.13040662 -5.1358953 0.18698889 -1.0076628 0.084602535 5.3602366 -1.3348113 -4.766321 -0.11755733 -1.7361782 0.78672564 2.6842563 0.017532405 5.618815 2.215868 1.6777048 -0.378398 0.82021374 -2.3727446 2.1626635 1.03972 -3.1512806 -2.6791205 -3.356972 7.356825 -3.0175986 -1.6231754 3.9932013 6.8467755 1.3440316 2.9197268 1.6888465 -1.7515739 -2.4322183 0.22112724 -2.2768254 -5.2294793 -0.14512932 1.4765017 0.41688114 1.1314234 1.3131241 -1.4269195 3.5430927 0.64994955 0.7945035 -2.2669115 0.8379813 -0.58740324 3.6356647 -3.412565 1.4507866 -2.536639 0.7401341 -3.2049541 3.2102823 4.2071133 6.064004 1.2608285 -1.5861092 0.13848545 1.3770938 -1.9180489 -3.044077 1.430898 -2.6717849 7.089778 -0.98714954 -2.0205283 -6.3705854 -1.0742631 2.4602447 1.8511016 3.1608849 -0.0653815 0.12240344 -6.8501105 1.5299214 -3.0854023 -2.4439893 -3.5361438 -1.6390437 2.0786312 -0.36785567 -0.9362995 -4.0170016 0.88547754 2.4464257 -4.7359395 -5.60535 -4.5508833 -2.2433538 3.6678338 -3.6490664 3.6477203 3.2889342 -0.8044803 5.3333225 0.43312624 -1.7463328 -3.0566127 -0.49393088 7.9255366 -5.2576437 4.759384 5.847136 -0.10640778 0.30610034 6.4261155 0.213545 -6.3122673 1.9506122 2.4611392 1.4264629 -4.6418233 -5.7007957 0.9993546 2.5468395 -1.2615892 -1.4496889 0.2799874 2.5381453 7.653824 -6.3999596 -1.5756141 1.4881521 -5.4075613 0.6208824 7.811732 -6.05419 -9.873227 3.5833826 -0.5456989 -3.1142867 0.7767438 -1.024672 0.613469 -6.8875403 0.18604998 -1.5670431 -4.581799 -2.8124397 4.4303007 -1.612114 7.443176 3.6293924 -2.5828164 -3.7490165 -1.6706887 -2.295323 4.3943977 -0.6433179 3.5976799 -4.9222403 3.928915 0.55511206 -7.7032375 -1.8877411 7.876855 0.072126895 -3.011769 0.996827 3.5089858 2.1237078 -5.548568 3.0230134 -2.011302 1.4271779 6.5869517 -2.5796854 -1.0910201 -3.9408195 -3.4459553 -3.0536761 2.218511 0.8065118 0.7685025 -0.7627737 1.4266491 -8.63202 1.2534884 2.4125698 -0.118321955 1.8837968 1.0977008 -1.7402606 5.695177 1.9639399 -1.5501361 6.5133257 0.9963914 2.7263663 3.5043428 1.6838005 -2.8718064 3.3090997 -0.873898 -2.2583063 2.9357307 -7.3898373 -6.7907414 -2.9703567 -5.842614 2.6480706 6.4116 -2.2318332 0.3987884 -0.5556909 -0.40896237 7.881843 0.9879694 -3.1587162 -0.73201 -0.056366123 -2.7418838 0.69337535 2.4472752 -0.6278949 -0.17955068 -2.2406077 -0.87525326 -0.81455487 -0.944113 -1.3500531 2.8304963 -1.3083143 -4.416155 3.5438643 1.3237826 5.7094345 5.7575636 -0.30598044 -5.1557217 -0.64756715 3.614721 -1.2843441 0.5434267 -3.9231846 -1.1000592 -0.5203713 -4.2712293 3.7280211 -5.204915 0.22696239 -1.5490112 2.1594915 1.1406007 3.780064 2.157362 -1.8917708 1.1148342 4.6904964 8.681105 -5.3661523 3.5190625 5.6846914 2.5987792 0.35478622 -7.177792 -6.0597234 -3.3683705 8.094758 4.254931 -0.36546466 2.8214252 -1.314818 3.6249728 -1.9967766 2.5274081 1.2637548 5.4445944 -4.006971 1.050389 -3.9087987 -0.28986418 1.4808627 -1.0069724 2.4642456	N-isopropyl-N'-phenyl-p-phenylenediamine is the N-substituted diamine that is 1,4-phenylenediamine substituted at one N with an isopropyl group and at the other with a phenyl group. It has a role as an antioxidant and an allergen.
11542064	12.346554 14.486808 -0.5117624 -8.418933 -3.4438963 -8.664433 -14.377335 4.211077 -3.0998075 11.605903 13.267993 -7.8726153 2.3243825 13.491222 1.4841466 -4.209697 12.567345 1.1818042 -22.06236 12.772662 -7.488819 -10.79472 -12.228491 -9.986086 -15.975938 3.221478 4.9841976 22.581627 -3.790062 -9.477985 3.737443 -0.97218806 0.054387175 12.773268 20.746712 1.1004956 -0.1661985 11.020937 -2.0401106 -2.3617866 -7.0275593 3.4002383 6.808062 -1.631834 -4.5514827 -6.756725 4.409749 -3.9481225 -1.9587904 10.92111 12.316858 -3.5735116 9.436797 2.377442 7.2361937 1.2554734 -2.4469466 1.3293399 -5.6253057 -2.053045 5.114618 -8.544699 -3.2632365 20.244823 -2.039277 -0.6681952 2.9335093 4.7248716 9.035852 -7.955255 -3.0006533 4.1287923 -9.948987 2.8154068 0.31391335 -2.3226717 -14.06083 19.829851 5.4483485 11.250422 -12.506681 -5.3664846 4.500509 11.769362 4.012898 -8.213871 1.4453042 -5.909149 21.232471 -12.762367 0.7523628 2.1764731 2.3851473 3.0835187 -5.218201 1.9744995 0.34924376 -1.9845498 0.8665709 -2.3648634 4.2694507 -8.663826 -13.736299 -4.3054266 7.4265933 9.226292 -3.5723708 -12.03273 -3.8863928 12.880179 -8.340169 -0.82476044 -3.9768448 -2.6172826 12.259275 -7.6979356 -1.5843623 6.149834 12.806543 10.161708 11.3068 0.36875194 -7.340377 -3.7689188 14.360358 -27.115482 21.243383 8.934227 -6.829636 13.960468 11.35907 -0.23195806 -17.070343 15.433568 18.73003 1.0346252 7.3669577 3.0152066 12.125395 15.038662 -3.3919423 -1.3092456 -0.6865572 7.3661633 11.922705 -12.851365 -9.441229 17.042963 -13.951926 1.4664409 3.592929 2.183216 -13.901634 1.8085067 -1.8536669 -0.56884766 11.724214 11.758082 14.885796 -10.069197 -21.96237 0.45777583 -10.237909 -8.433349 2.569647 -5.474958 20.770596 15.958863 -12.46217 -0.56864244 0.86130095 8.565487 4.778 2.5241456 -3.9938307 -0.16252683 9.885033 12.084076 -4.8838196 0.21339492 1.5349988 2.9561691 -9.173286 1.584897 7.524267 -1.7873335 -2.4363534 -3.0956206 3.8349483 4.444342 7.841146 10.518144 1.9906385 -2.4290335 1.8018862 5.768799 6.449069 1.2528605 6.396784 7.647317 2.42895 -2.5476644 5.6484265 12.877264 6.1332216 1.2320646 1.1620117 -2.4327195 4.17209 6.5035286 1.1714334 -1.1798577 1.0376834 -8.848241 2.296933 6.1160398 0.39422414 -6.244453 -0.4962914 -3.2386093 4.253209 -5.941783 -8.173995 3.6109288 -13.175386 -3.630435 -6.428447 -1.515942 -0.94128233 4.6695304 3.7637618 1.393059 4.821814 -3.5751967 -0.13949412 4.108721 11.079172 1.1992311 -5.8094277 -7.7121162 -3.3890395 -9.153516 -5.358363 -0.9879186 0.4896526 0.58555305 1.6544628 -0.22205004 -6.5146537 -2.5078351 8.793056 4.5049133 1.8339589 1.5452693 2.1148489 5.7519846 10.704226 -14.431745 -6.032927 -5.569728 -5.4999137 -4.099409 -8.617174 -0.50670445 -6.496543 -2.3080034 0.38124603 -3.8874254 10.615387 3.8437533 -5.4766774 -3.7098563 2.2069342 2.835666 12.625254 1.2061868 1.2761915 -5.0499983 1.87584 -4.111764 -13.653572 -4.276633 -4.8337173 7.8048697 8.128761 -8.073964 -6.0099792 -6.6688204 12.892558 3.6205454 1.9422786 -3.2081435 19.684612 -1.8724072 1.6650862 -16.72708 3.8864079 -3.1673822 -1.1568934 12.272256	Leucascandrolide A congener is a synthetic macrolide that is an analogue of the marine metabolite leucascandrolide A that exhibits comparable antiproliferative properties. It has a role as an antifungal agent. It is a member of 1,3-oxazoles, a carbamate ester, an enoate ester, a macrolide, an organic heterotricyclic compound, a polycyclic ether and a semisynthetic derivative.
25105143	0.70189285 11.9554825 5.038202 -11.878107 3.7149217 -18.90279 -6.7177124 8.4359865 -4.540288 6.1352334 7.9342546 -15.000951 -3.3320687 1.3951916 1.03577 -6.973793 -0.46350333 2.9082067 -24.611605 5.6169424 -13.423883 -12.572768 -5.107685 -21.514297 -7.140599 11.746071 2.4271536 13.186644 -7.4104867 -12.398625 1.5226873 -8.075764 0.39844477 11.811428 14.926058 9.834767 -7.196817 21.773066 -3.5720608 10.105931 -10.62149 -10.180838 -0.039509475 -3.2326639 -15.421825 -1.2082368 -1.1010478 6.9831414 -2.5898438 19.25012 14.395327 4.7733164 11.855915 7.2407293 11.713433 -8.408484 1.5592831 1.5644755 -2.7271738 -4.457147 -1.2870771 -17.501423 4.6814795 18.410383 4.94052 1.6974595 0.22482432 -0.75634146 1.2265003 -4.2054896 -0.64979446 2.9139905 -10.478074 9.947776 -4.3249807 -2.5770628 -8.986002 13.094868 1.1733717 6.144555 -11.938368 -7.660199 0.115853205 9.592423 4.2778144 -3.4974701 11.311183 4.87352 21.054121 -8.042888 2.5963852 3.6180995 5.9897003 -0.09081237 2.517146 -1.4326291 3.8836942 2.2392375 1.8532192 8.670739 9.80546 6.0283604 -13.330036 -3.744402 -3.991522 6.6686735 0.98982203 3.5056374 5.386456 12.430658 -9.586866 5.0907116 -10.423262 -4.230077 11.075859 -8.2938385 -2.6768188 8.01229 11.971104 17.140564 18.007034 7.099685 -18.12251 -2.296432 10.345524 -27.473997 15.970772 20.235931 -3.4448693 10.104085 16.487017 -4.4306793 -11.854084 12.517738 19.911592 -1.3137099 4.9431634 -0.8328569 24.05204 4.11417 -13.16512 1.3846387 3.808684 10.114634 27.949467 -24.518667 -9.34348 19.672737 -17.879782 4.2812824 13.215383 -1.6488876 -16.955858 6.6181374 -7.518529 7.5440726 16.121338 16.960003 27.061409 -6.3106093 -20.36153 2.5706525 -11.81018 -12.055163 14.127082 0.8034421 24.682323 13.360072 -9.62676 8.704853 7.387744 15.780636 4.1041813 -1.9596384 -3.7029867 -2.5062432 25.85187 13.091859 -21.649265 -20.64833 0.748616 2.14711 -13.427313 3.2413754 12.160258 5.083444 -2.3988557 -1.8809757 7.7744803 11.756411 9.84402 17.04435 -3.9124954 -0.867869 -2.187781 4.490072 2.1885555 10.739511 7.062523 1.1261564 -8.06308 -4.7978306 7.7142 10.859013 5.148056 -10.587312 -0.7002558 0.67454815 2.7831898 5.104531 -2.1515865 -0.0522345 3.4519327 -11.30994 -1.3771904 4.6233387 -12.846351 -0.15688348 13.417544 -9.761679 -4.1699824 2.9552 -7.822219 8.633703 -26.799084 -1.1243165 -8.1067095 1.5418495 -7.8083115 11.025065 0.0362103 6.20169 -5.9049587 -4.93151 0.27192932 -0.9579355 17.397278 1.5779972 -10.753579 -0.9687271 -2.2301857 -7.3367295 2.83729 -4.5778995 10.699929 4.504701 3.5084424 -7.673506 -7.7715807 10.353535 10.11524 3.782825 -2.0143242 5.9412813 3.1074836 -0.85737073 9.773465 -17.200031 -11.554669 -5.2614594 -0.5099581 -10.794009 -1.9126238 -4.188018 5.6792336 -2.9996011 3.6156528 -5.2000527 14.954572 -4.2175736 -5.254447 -4.8462543 0.71144205 5.4271374 13.85848 19.383081 -5.2097964 -6.607239 11.312848 -1.908179 -7.572122 -5.79237 -4.20428 0.22799009 19.431936 0.7493179 0.5663533 -1.9600935 16.25785 8.340799 13.677861 1.393806 18.934914 -3.7170613 6.4125066 -17.473549 5.452937 -1.627406 9.941154 10.448704	1-O-(alpha-D-galactopyranosyl)-N-(10-phenyldecanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 10-phenyldecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
5460775	2.4557319 2.0935318 -0.4009482 -1.1574346 -2.268919 -2.1693795 -1.5282857 -0.47612458 -0.9815752 1.2762136 1.2214638 -1.1843812 -0.5043236 -0.6082265 -0.6104543 1.0457345 2.8065841 0.5800222 0.7315221 2.788206 -1.8389039 -0.20410173 -2.6919217 -2.3729405 -1.1454377 0.9898622 0.34381145 2.4826446 -0.7718872 0.17814079 0.3579185 1.1015484 1.0375217 2.3813868 2.5574098 -0.31616172 -0.49530917 0.41984156 0.38182878 1.4136902 -3.1885939 1.0138954 2.2511053 0.9530068 1.0455372 0.2221824 0.68022484 -1.2163905 -1.7990252 0.48316735 1.6726738 -0.9286781 -0.23594235 0.7964148 0.848979 2.3618307 0.22492027 1.940909 -1.5410322 0.37702698 1.3558235 -1.1511986 -1.1538187 2.7272735 -0.8338788 0.1850611 -0.21939181 1.0989766 0.8296764 0.02072835 0.098048456 2.196651 -1.7983421 -1.5856829 0.06159073 -2.989773 -1.4532504 2.0692182 1.6101763 1.3882794 -1.4250388 -2.2066617 -0.89693344 2.6039314 1.9686495 -2.895893 -0.49340767 -0.12114356 3.0029168 -1.1874384 0.3089673 -0.57614547 -1.5565946 2.5190656 -1.5091002 1.4434102 -1.152123 -1.317568 -1.1650358 -0.98618793 2.477004 -3.6640518 -3.179814 -0.55401075 1.810408 0.2951301 -3.0440102 -1.8625317 -2.1050057 2.9353833 -0.22454727 0.3917916 0.926181 0.5092746 2.242136 -3.697172 0.30191416 0.7568555 1.7185254 1.6311237 -0.026588127 0.2072219 -1.1378446 -1.2806886 2.1993918 -2.3140287 3.8564928 0.7945165 -1.1100688 0.8313289 0.3968053 0.9519211 -3.7761345 2.4926033 3.8083167 1.094044 2.312318 1.0093796 3.4929461 1.4019704 -0.7678629 -0.9190859 1.0600489 1.7923007 0.93112147 -2.1554823 -1.7197698 3.3971224 -0.16785082 1.7816398 -1.0198612 0.72736454 -0.7213055 -1.0228918 0.6630663 -0.30726832 3.1237016 0.58077335 1.5790367 -0.8971152 -3.7072055 -0.37664884 -2.6312506 -0.21042404 -2.1059175 -2.6477656 4.8891745 1.5187759 -1.4152802 -1.0384092 -1.4690356 -0.4835639 1.9482532 -0.23837607 -0.68683577 -0.26886436 0.05898279 3.3696604 -1.4703225 0.91581815 0.28618953 0.3646745 -2.7227502 0.4116997 1.3683398 -1.0906076 0.16891956 -0.46816114 0.04309663 0.72409713 2.9436014 1.6068873 2.2251902 -0.43286604 -1.7848734 1.2952096 2.280884 -0.39851758 0.84504664 0.58849096 0.46211138 0.03725845 1.4964805 2.961717 -0.13672556 0.6758183 1.2330563 1.5465044 -1.1230651 3.2847261 0.5168721 -0.1983604 -0.19163312 -0.27250713 3.0298114 0.7573887 -1.218618 -3.5577843 -0.3782306 0.7820854 2.6974707 -1.0529503 -1.4592022 -0.045463268 -0.9026921 -1.8409786 -0.076131895 -0.06476107 -1.5758566 0.8646279 -1.3552396 -0.14887166 0.39583427 -0.16328329 0.8931483 1.8591709 0.06932956 0.6957752 -0.6468441 -0.18868388 -0.19091547 -2.0933366 -2.27759 1.2529739 -2.1988602 -1.8987011 1.0160863 1.7808051 -1.8325533 -0.6858208 2.4446852 1.4267502 0.09452367 0.71037376 -0.10123131 1.8670068 2.4872217 -3.3061907 1.1274652 -0.864482 -2.6773722 -0.22142658 -1.1920538 -0.25421256 -3.0913184 -1.0677652 0.2782973 -0.08757475 2.7787786 0.7472085 -0.43333223 0.46518803 0.7701324 2.2416422 2.3225572 -1.686881 -1.0671861 -1.5715116 -2.8874948 -1.101322 -2.5922182 -1.3560123 -0.7005181 -0.93206054 0.1462414 -3.0235512 -1.3699633 -0.48216736 1.906713 -0.044769958 2.370909 -2.3577244 2.6159263 0.018938845 -0.67252195 -3.3233795 0.18551052 -1.9866427 1.606679 1.6845726	L-prolinium is an optically active form of prolinium having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a L-proline. It is an enantiomer of a D-prolinium.
86341926	-7.6907735 15.650455 -3.737694 -19.020056 -6.92306 -26.537718 -9.150621 2.558927 -13.876396 6.441363 12.256512 -26.727686 0.26056936 -1.8841144 -6.545903 -10.67981 0.39802688 -3.2332642 -28.594688 12.347723 -27.334879 -18.420977 -9.8691025 -20.49762 -14.954999 7.900058 11.821257 17.138708 -11.184055 -20.742691 4.3823924 -17.538145 -2.9536834 24.85846 17.833649 14.252321 -9.123763 8.243256 -3.377038 19.563545 -4.1923027 -0.21585256 -9.730148 -7.0125976 -26.574442 -13.660587 4.4405723 11.611134 -2.1704922 27.81626 19.298088 5.085228 6.9051337 15.62308 12.518884 -2.8207915 13.505858 5.353248 -8.260275 -7.376624 -2.7884066 -11.065982 17.852211 18.392971 -15.019124 8.955003 23.230927 17.292822 -0.4899878 0.34465936 -5.361252 19.74798 -29.19203 -8.171752 -4.9219756 -5.410374 -21.711712 11.254897 11.2378845 25.272306 -18.390139 -11.916053 -6.167022 27.070202 14.967809 -9.750353 9.1237955 7.3721294 31.327982 -6.301915 -3.8208966 -3.8097138 -5.304257 11.969731 -7.932849 16.69571 2.5698707 6.278901 -12.582774 3.0023277 6.0002694 -3.7331877 -21.255493 -10.87812 14.125037 -8.75221 -6.71162 -1.9119884 -5.4440885 27.471395 -22.035637 -22.301676 -26.542051 -0.4590163 18.033901 -9.104536 8.60635 17.7368 12.643255 22.235369 13.365291 -3.3796291 -21.673788 -3.6988838 26.579231 -31.737093 42.77598 28.62691 -0.5308244 17.99108 36.93182 -2.678245 -27.927027 28.542215 30.704689 -3.8039777 -1.7070445 -3.2594295 36.290066 8.972304 -8.778836 -16.14693 0.45082295 21.668123 31.516966 -27.699524 -5.4654837 18.765093 -24.77689 -3.1869798 6.213258 -2.9356651 -34.996765 10.527515 -1.369405 -11.695477 27.850742 10.593289 24.845837 -22.899092 -27.365217 2.098395 -23.860174 -20.08319 13.092676 -17.104507 41.453156 19.318718 -20.143667 -6.0788226 -10.231368 23.214972 12.524595 2.4299881 -6.40652 -16.907618 30.944363 38.616436 -29.53162 -30.130411 12.397622 -2.5228715 -14.7582445 5.900001 21.483658 -2.7379243 -7.3749332 13.393232 17.962317 15.170917 24.540825 20.319155 6.408651 -12.102959 -5.7216196 1.4271002 14.320441 9.392256 3.93475 -2.4487832 -5.1348987 -20.654749 12.80337 25.925364 -2.7955914 -2.1643686 13.948735 3.2610538 12.648984 12.820871 10.165787 4.120358 10.368594 -2.3328555 11.752135 18.203022 -15.12175 0.86834866 1.5474141 -1.671212 7.9979706 -12.411414 -16.355654 6.5400815 -36.382656 -2.7292683 -1.2987452 0.7474561 -18.516224 9.714639 1.2364831 10.708506 -14.022058 -10.956159 11.234322 6.6282887 16.362186 -1.891205 -1.2563717 0.49371442 7.7934856 -2.5645347 -0.820227 -4.6334953 6.601254 -12.802214 1.6583152 -5.684114 -13.61503 5.4952564 28.261305 13.86389 -5.082711 13.623867 -11.461633 4.41951 22.89503 -11.955202 3.774665 -4.3703356 0.4010064 -17.236696 -17.364416 2.5524142 -3.0356193 4.970994 6.937273 14.414745 24.632177 -2.4136567 -0.108838394 -9.637147 1.260172 11.121395 26.595764 -12.256154 2.9068286 5.6750474 -3.5014493 -7.9371076 -26.41412 -1.6723152 -6.1738477 21.261677 28.544668 -4.7980695 -1.8188362 5.595347 20.424818 -6.227875 25.395452 -8.808774 26.5324 -17.185123 -5.3256903 -28.272211 4.146943 -2.5594804 3.0785675 12.3703575	Teixobactin is a cyclodepsipeptide that is isolated from the previously unculturable bacterial species Eleftheria terrae and is active against gram-positive bacteria. It has a role as an antibacterial agent. It is a peptide antibiotic, a cyclodepsipeptide and a macrocycle.
91688	0.9312439 3.437575 -2.5949855 -2.2537956 -0.018089384 -0.014746904 -2.7853675 2.2536616 -2.0968413 -0.5498092 4.3967314 -5.3067713 0.4459662 1.8490969 -0.8081813 -1.8594761 1.0785173 2.052988 -7.3425055 1.706514 -4.1984434 -2.0556796 0.28893733 -5.2309475 -1.6317569 1.8334001 -1.3053038 4.610223 -1.222084 -4.16362 -1.031334 -2.6384869 3.042177 5.621622 2.9653726 3.8184187 -0.6059629 3.7951596 0.31620544 1.4318545 -2.1327956 -4.9937916 1.3804674 -3.21786 -4.9449897 0.26752055 2.4613483 -2.7473676 0.21322976 1.0500584 3.5958436 1.8435451 4.223411 3.9500725 1.130307 -0.15825273 -1.3303602 -3.5870032 -2.2617488 -2.2750447 -0.4734344 -2.5884783 0.8494219 6.9193025 0.5361609 1.7753843 0.47857907 1.5495007 -0.17886469 0.86549896 0.39417475 0.79751635 -1.6520708 0.07133277 -1.3688291 -0.62489665 0.57590544 4.91608 4.4556503 3.6107635 -2.230164 -2.7037485 0.8756226 3.846031 0.030433265 -0.67918175 1.4346671 1.3030504 8.40253 -3.8153152 0.5863088 1.0542774 1.968533 0.057522096 -1.0958643 2.6843095 0.04337524 0.45793557 0.6960106 3.8317585 3.2518644 -0.08722121 -4.562013 -0.08175982 -1.9969863 2.2200644 2.2694714 0.6665948 -0.2753188 4.9796996 -2.1545553 0.93178225 -3.6480372 -2.7307332 0.7129967 -0.41051525 0.3237373 1.9708906 2.3291714 4.5521083 3.875742 -1.512866 -5.0258164 -0.36582625 1.5570107 -5.685035 4.2941675 3.9978125 1.4562593 3.013483 6.1313887 -4.450421 -5.8251433 4.032934 6.08674 -0.18118241 3.2326312 0.66590816 5.373681 1.7661737 -1.8344883 1.5073053 0.08743012 1.7877979 6.361088 -6.727895 -4.888665 7.108196 -3.9984665 -0.68892986 3.249252 -0.7727871 -4.706873 1.2991334 -2.3075063 0.6151467 5.042579 3.361568 2.236799 -1.9197307 -2.373307 0.39265963 -6.669407 -2.4462492 2.9264176 -3.8706014 7.6990237 5.0968337 -3.3095226 2.328999 0.17727426 3.208513 2.6452303 -1.122963 0.61199903 -2.249 5.082253 -0.19912922 -5.3549185 -4.227552 1.8463997 1.418399 -2.5972567 -0.8707473 3.900953 1.9737266 -3.4451685 2.9981685 1.2677007 1.9723155 4.7058606 5.786119 -0.55030537 -0.5317981 -1.2109478 -0.37181246 0.5592445 -0.42326236 1.1284462 0.23562175 0.51722693 -4.2259793 2.65071 1.4109492 1.2545451 -1.3100839 -0.6441419 -2.2793243 0.83165765 0.05871372 -3.1013293 2.7111363 4.7992625 -1.4901267 2.9924874 -0.18095072 -3.4594727 -0.19874263 0.5165748 0.37091693 1.4807483 -2.8336067 -2.594553 0.6012529 -7.449136 0.17725906 -0.6825444 -5.6036987 -0.95497864 0.44333857 2.2785034 2.4980667 0.21598174 -0.97023135 0.0350351 0.08025061 4.003536 1.2641463 -1.5661379 2.8960226 -0.39247409 -7.1077566 -0.2600854 1.2293802 -0.31230003 0.7649616 4.826116 -0.2689195 -4.7859764 1.6865158 3.1074607 0.6978136 2.4332733 0.12753868 -1.3264302 -1.5880975 3.5328662 -2.7197807 -1.3896904 -4.3223767 0.6715524 -1.597083 -2.5548327 0.26146773 0.32594407 -1.0843366 -0.37633467 -2.2857006 4.023135 0.54356486 -0.39915848 -3.4095032 0.88401884 4.0837054 3.512547 0.347564 -0.513343 1.3599753 1.1178571 -3.127563 -5.41399 -2.701487 -3.2761064 0.9648645 3.9254727 1.8965724 0.8048891 -0.24974091 1.6944946 1.2946959 2.9835699 2.0951767 3.5910637 -2.7759953 4.314457 -2.8361542 2.8345985 2.5327451 0.4351294 1.2288488	4,5-dichloro-2-n-octyl-3(2H)-isothiazolone is a 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide. It has a role as an environmental contaminant, a xenobiotic and a fungicide. It is an organochlorine compound and a member of 1,2-thiazoles.
146672232	-1.5134698 4.3677697 -3.2527955 -1.9602914 -1.8494939 -7.8365574 -4.9558325 2.813715 1.6316712 2.546484 3.8879316 -6.12982 -0.8292697 9.334257 4.7973533 -1.4038911 5.875547 -0.5420069 -10.973912 4.7773414 -3.4127584 -6.673004 -1.4794879 -5.116278 0.388222 -0.45503604 -0.2789012 7.3431487 -2.1545875 -2.9971075 -0.9050194 -0.8420972 4.1783357 4.780662 3.0264144 3.9846115 0.2189451 2.2691283 1.0051228 0.11445229 -1.8489764 2.4286501 1.4263487 -5.3615026 0.09366378 -2.3486354 4.7952776 -2.120522 0.40743813 6.7487874 5.9331036 -1.3019431 2.9931026 4.146482 0.5207013 1.3103 -4.2285213 -3.3875651 -2.5894604 -1.1450713 0.41843337 -2.8406003 -2.3420367 2.0431983 -2.5412345 0.91450447 1.3251939 5.341829 -0.64370716 1.7612737 2.0761797 0.5280739 -3.4031084 -0.42308706 -1.1894733 -4.9312954 -6.3456106 9.081195 6.1438923 6.2526746 -0.24824414 -4.5428734 1.0979183 1.5600116 0.99104035 -2.0678387 0.3067763 -1.893101 7.543619 -3.7598438 -1.1135633 -3.5918937 -0.34707454 1.31898 -0.35555297 0.93046635 2.022582 1.2426288 -4.2642846 -1.3387772 -0.19057311 -7.012129 -7.3920145 -1.3534061 6.064597 1.2918062 -0.08179209 -3.53381 1.4418163 -0.81264627 -4.390197 -0.14265202 -1.878187 -1.4915907 6.8077374 -4.9280777 0.67452943 -0.29079995 3.4754367 6.4323583 3.585609 0.38299966 -4.8200183 -3.6513865 5.9610553 -6.833613 6.891049 4.2251024 -4.862178 2.9170976 3.609396 2.9869707 -6.7920966 2.5315683 10.400624 4.819809 0.075285465 -2.0403085 4.758312 8.738772 -2.1315107 -2.0158114 -2.1885502 4.699119 9.760754 -5.4517317 -2.0026312 2.8470073 -5.7307568 0.09722824 6.138355 -3.2476437 -11.553331 2.425339 -2.341915 0.6885071 7.083696 1.8186162 1.5290072 -6.7892537 -4.363881 1.5280054 -1.7743919 -3.190488 5.38343 -3.0485647 12.009636 4.5583973 -4.943675 -3.9645274 0.43466127 3.3452246 5.727748 -0.95162404 0.109016314 -1.8731161 4.679788 2.9726472 -2.7873042 2.7652564 2.9876409 -1.219018 -9.210982 -2.5908043 1.6937417 -1.7205588 -5.553437 2.4496512 0.84617347 0.70867205 5.5177293 0.8521832 1.0388536 0.5367116 -5.005017 -0.7772612 3.9560785 -1.6470076 -1.3533834 -0.7638327 -0.85568273 -7.1666408 0.8354727 5.1968985 -1.2498311 0.6970288 1.3148746 -2.4782615 4.6706185 3.2550716 -1.0139506 5.2326345 0.31157756 -0.92925775 3.19181 1.8048468 -2.3985443 2.2017322 -0.47055835 -3.6061625 0.9001571 -6.490573 -4.4821596 -0.05337569 -4.6639724 -3.166736 4.664035 -1.0528694 2.056452 -3.9041424 3.8227515 7.644286 2.7428944 -1.7948713 -2.717357 -0.3893332 -0.17409845 0.22701481 -1.7915416 -3.2931387 -0.90042293 -4.6874566 -5.8929906 0.97348166 0.6525967 -3.2042992 3.3178232 -0.20653886 -3.651949 -0.8349563 2.9206583 4.4478407 0.18463543 0.879073 -1.7179369 0.99932253 4.0140567 -5.35709 1.3712392 -4.5825768 -2.0126147 -3.9054408 -3.981547 3.3519282 -6.187386 -0.3988451 0.9819439 0.32110864 0.6444346 3.7858567 3.464663 -1.6314096 0.18777777 8.491054 7.240426 -0.80962855 2.6599984 3.7589176 1.5547214 -1.0284886 -8.280095 -4.454926 -2.1502178 5.0940537 3.4419215 -5.0198507 0.3493751 0.40921277 6.211879 2.1680532 1.072944 -1.2263575 7.697593 -1.0401634 0.7168518 -6.1464677 3.8646917 -2.2924356 2.074934 4.298449	Agnestin A is a member of the class of xanthones that is 1,2-dihydro-9H-xanthen-9-one substituted by a carboxy group at position 1R, hydroxy groups at positions 2R and 8, and a methyl group at position 3. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a monocarboxylic acid, a member of phenols, a secondary alcohol and a member of xanthones.
447123	-1.4105577 4.0088983 0.31905586 -6.98559 -0.36899078 -7.5972095 0.8957498 4.5358734 -2.6648724 2.0230618 2.6868443 -6.2879934 1.1968774 -4.3151884 -1.3022256 -4.931833 -0.28830853 -1.1023177 -7.946193 5.5075192 -6.1136727 -6.7288647 -4.6847534 -8.270851 -2.2838118 4.4637203 4.612965 3.2394052 -4.290064 -8.269107 -1.7706814 -3.6145427 2.0101473 7.661946 3.2817097 5.1777196 -2.1238925 7.1543 2.1270008 8.668469 -3.2275548 -0.8087667 -0.051382855 0.38446203 -9.270608 0.66168183 0.051403627 2.5980124 -3.68789 5.7345347 5.312979 2.2425992 1.739219 5.0126724 5.566285 -0.876186 3.2706563 1.236764 0.3118382 -3.0385568 -1.0221872 -5.1579375 5.888165 5.918145 -5.3486495 3.9433231 3.7166855 1.9767861 -0.3222435 1.7226391 2.319137 5.127533 -6.047188 0.57210636 -4.193322 -1.0499221 -4.227715 -0.12564766 -0.61838615 4.05724 -7.554547 -4.7855315 -2.0787172 4.6646614 4.694972 -3.474091 -1.2302108 4.9331665 4.3653617 -0.3383776 -1.0672866 1.53173 0.512049 5.399788 -0.2594843 -0.16990986 1.6446755 -2.6483624 -3.2547572 1.5123172 3.066377 3.2263968 -4.283619 -3.5078287 -1.3980627 -2.079875 -2.4684455 0.75382096 -1.0050488 4.989101 -4.391352 -2.3385282 -5.3879666 0.62334037 -0.29766792 -2.186216 1.101143 3.5841756 1.6402097 6.0876036 2.2337162 0.14944872 -5.205772 -1.6348479 2.5556142 -5.328408 8.559919 7.444434 -2.245818 2.7249157 8.10035 1.2456794 -4.32399 6.1130123 6.600563 -1.4656471 -2.2560961 0.022756398 13.333038 0.839451 -0.8211448 -0.39336404 2.6223543 7.0136847 9.96024 -9.773074 -3.1752796 6.6403136 -5.8387995 1.7769648 3.264413 -1.0756463 -4.9870224 2.5718358 -1.2054198 1.2330692 7.5905113 5.5088606 7.101036 -3.455137 -10.405383 0.5690081 -3.3151643 -4.9847665 1.9771894 -7.3190646 11.168201 4.8396897 -5.464069 1.2625747 -1.9067228 3.1021972 3.037985 0.82151324 -0.42138737 -2.277505 12.261653 7.2810907 -7.6422505 -8.984473 4.9320245 -2.9121802 -5.821974 3.2559652 5.6148906 5.0665545 -3.0809183 -0.515345 3.6038485 4.463049 7.038577 6.676053 1.7457225 -4.441275 -3.5440948 1.7256556 3.237641 3.5311024 2.9235966 -2.7982817 -6.578081 -3.1032166 2.5691736 5.727334 -1.6655989 -3.0257509 3.84584 1.9971396 4.094377 3.6585033 1.1478077 2.0007293 1.0495596 -2.3687186 4.426074 2.320138 -8.021645 -0.5721429 5.4884286 0.98071504 -0.4458509 5.0608425 -4.898939 4.955405 -9.756119 0.90958196 -2.7419636 3.4862988 -6.135096 3.8780754 0.5488997 2.930723 -7.170103 -4.1219063 1.3117704 2.3690472 4.8417573 0.1932445 -2.0755124 -0.18634662 3.5386112 -0.27403796 -1.2824157 -1.0281211 1.801255 -4.4667187 0.24199417 -2.5012758 -5.1313257 2.0563488 8.514292 2.4903362 -0.90664685 2.7126982 -2.5329728 -0.4311113 8.356245 -5.123922 0.33011845 -1.8697249 1.1461627 -7.4755955 -1.7652853 -0.5184236 2.1849167 0.19466904 5.7146087 2.4656847 7.401624 -4.461126 -3.1076863 1.4762472 5.362969 5.4372015 7.3236837 0.29145107 -2.3128629 -0.7320085 -2.0150764 -2.1174977 -5.2691045 0.31184238 1.0265067 1.0131577 6.9227223 -0.91910076 0.51113147 1.602791 5.4350533 -0.7865596 11.3613205 -2.764269 5.532938 -2.4965274 -0.41789877 -6.946704 2.2337136 0.54375994 6.8804717 3.1975858	S-(hydroxymethyl)glutathione is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a S-(hydroxymethyl)glutathione(1-).
70678657	0.06710422 7.9647927 -2.8342335 -1.6398576 -2.5809221 -12.445373 -4.151714 0.5346661 1.7089062 3.6977248 1.7716737 -5.9870086 -3.1333973 5.7762065 2.8863862 -1.5182197 4.800601 -2.8454115 -12.581772 8.574024 -5.670848 -3.3254318 -6.5143538 -6.5153427 -4.0644393 0.8455862 -0.69212794 7.946418 -1.5858463 -4.461638 -0.9830983 0.16733468 3.4949803 6.8642817 7.2231617 1.4567957 -0.5123881 4.0346937 2.015179 0.55240154 -8.472777 3.2733893 0.91443634 -0.44067806 -2.9371884 -2.1505582 3.3157084 -2.1007502 -2.8397045 7.676879 5.530341 -1.3707451 4.033405 0.78793865 5.1301403 1.6778879 -4.1368256 1.4021797 -4.0744925 -1.3970747 2.7460902 -3.606019 -0.9751391 4.1830783 -4.238351 2.9968433 0.5361726 2.5000663 -1.8583932 -0.96865165 1.4468503 5.472048 -5.5196433 -0.08106811 -0.12737927 -4.9680595 -9.000386 8.406896 3.8419197 7.148795 -3.904991 -6.690318 -3.2854228 5.231476 2.4829953 -4.5923305 3.51959 -0.923892 8.53551 -3.813426 -1.0004134 -4.4082437 -3.1620693 2.7730591 -1.7104787 -0.07505561 1.0871392 -0.9540586 -3.5664682 -1.2952849 3.40443 -4.2178125 -8.669158 -1.4134239 6.532783 1.8425484 -0.93280977 -2.5547283 -0.9256618 3.7532477 -3.5980651 0.7871451 0.5555949 -1.1799964 10.027432 -6.8177996 0.40905356 3.8464596 5.656048 6.3410535 2.9469938 0.082493156 -5.942346 -1.1695492 6.061302 -11.048814 9.655111 8.407015 -4.60086 5.113582 3.4868104 1.2948052 -9.623895 7.7633104 12.092991 2.5196152 1.9009541 -1.8637451 7.472496 6.932946 -4.3897247 -0.3672458 2.9624236 3.94577 12.740779 -5.460201 -6.784311 8.255807 -7.623007 2.8021553 7.0172577 -2.7014623 -6.2996554 1.2275746 -0.68242264 2.795601 8.982697 3.1840496 7.7585397 -5.612031 -9.819238 -0.7838472 -6.7010217 -1.6816641 1.7552205 -5.8027787 18.571821 5.7661133 -5.295654 -2.663619 0.34862027 2.7484956 6.2365646 -0.3454427 0.6189804 -0.32465348 5.3493896 6.0943117 -5.325971 -0.250127 0.8937774 0.65188044 -7.5692763 -1.0035427 3.2139242 -0.6111722 -2.0210528 -2.3364177 -0.22219679 1.3303465 9.060355 1.5775414 3.2002423 0.68649423 -4.307612 2.8316941 4.312909 0.7823076 1.2827623 0.23950002 2.7339697 -4.859054 4.1268516 6.503958 3.7840066 1.6621047 1.601332 -0.7175271 2.654376 6.2243166 0.7817168 2.8776922 -1.7831318 -0.10011596 3.6809835 4.5693374 -1.7333032 0.33499888 0.63666666 -1.6987176 3.2381577 -7.4486446 -3.249654 0.5972809 -6.1141334 -4.134354 -1.5824304 -1.6821611 0.5625131 0.5316236 1.7902521 4.687012 2.206183 0.7998233 -1.0339442 2.6282406 2.6718352 0.8780766 -4.636144 -3.028128 -1.7761956 -7.013597 -5.2965703 1.0817246 -0.95809674 -2.0179725 3.7748039 -2.1927693 -3.9327955 -0.58296824 4.4963746 4.7101545 1.3675774 2.9133604 0.63735497 6.148009 3.3690398 -9.1621685 -1.3866873 -2.078408 -4.9948483 -2.9689195 -2.8087742 1.4462004 -5.034488 -3.6693082 1.4855609 3.1333969 5.6302633 2.3387947 -2.0941844 -0.19816794 1.469674 6.7445908 10.624588 0.5077603 0.013778209 -1.1560895 -1.3458624 -0.4197442 -5.6704135 -5.4417124 -2.623128 1.4869933 5.6450953 -7.007376 -0.9885118 -1.7703259 6.05292 1.1777232 3.4604259 -4.5792108 10.286563 -2.607244 2.315006 -9.079878 0.75359136 -2.1369553 4.6095133 4.2898717	N-hydroxydebrisoquine O-glucuronide is a glucosiduronic acid that is the O-beta-D-glucuronide conjugate of N-hydroxydebrisoquine. It is a glucosiduronic acid and a member of guanidines. It derives from a debrisoquin.
52921890	6.5878325 12.917992 0.018251866 -7.278482 -3.6309042 -9.1993065 -8.178048 3.916305 -10.391701 6.718506 11.128944 -8.169317 4.7732034 5.8178935 3.1733034 -5.3527255 6.619672 3.5075681 -16.98296 6.8048716 -4.5971465 -7.1236663 -2.1087155 -9.353283 -8.458957 4.2032266 8.521533 12.6071825 -6.7340603 -7.6136 -0.77117175 -3.7146828 -5.108079 6.1665745 15.194802 8.594647 1.0282329 3.883476 -0.59722495 3.7172318 1.4809234 -4.1177635 -0.23959874 1.4101629 -7.91099 4.4976892 -1.2194 1.4476478 -3.1638083 1.8009548 7.3605886 6.5297356 3.8141613 5.3685894 -0.60369366 -2.9578605 -2.8962893 2.7901642 2.5385804 -6.304653 1.3915896 -8.562134 0.38844264 8.738272 1.2535734 0.48453337 4.7326193 0.30267695 3.8506851 -8.714063 7.8638797 0.88206017 -7.537988 0.19481358 -2.6404543 2.7124293 -7.6370525 7.5011673 3.4297678 5.8111653 -4.962894 1.2789081 2.4745119 10.650938 1.6848042 -4.5958257 -4.3116713 -2.2227864 10.735488 -3.9569013 4.0272384 0.93449956 6.150523 -1.5349061 -0.8154304 4.560563 -2.627929 0.17008626 -3.8381066 1.8797934 5.500963 -1.1095495 -7.0832543 -4.707695 -2.728654 5.5853057 -5.7859426 4.77263 2.588165 4.4949393 -6.0079517 -3.1989346 -11.426683 -5.8894005 -0.9926468 -0.6766206 -8.71051 9.036007 5.17725 10.782876 10.964918 -0.16445474 2.8916256 3.4876456 7.966532 -14.760908 9.612107 11.247577 -6.41282 5.3467717 9.440604 -2.3702347 -4.7406588 2.0002136 8.36672 -8.498665 0.59462 -0.16990805 12.867576 2.3283648 -1.1343191 0.90994376 3.4469154 6.5543413 8.552977 -14.57654 -4.0152473 5.9833846 -5.258402 -2.1452417 -2.8573737 -3.6598263 -10.801544 4.9935203 2.1547287 -3.515891 -1.5374436 9.633324 12.30878 -1.8091199 -9.670739 8.777664 2.372159 -5.085389 8.231707 0.54681945 5.591631 8.736071 -1.6849134 3.6601574 -3.682416 12.302446 -1.5876769 2.2602098 -5.020233 4.4746413 12.92784 4.9949765 -4.893016 -6.5800853 3.37886 0.95522714 -11.898293 -1.2139785 5.9447565 4.2166915 -6.6290708 -3.082413 3.752572 6.665476 4.7409987 11.198154 2.4137263 -5.3873 6.4005194 6.9921193 8.806847 1.4477946 6.4662323 1.2615608 4.438346 2.8416145 0.33642116 -1.5276849 3.1433475 -3.3876727 1.6706057 -7.476317 7.2275114 -2.9635081 1.9213139 3.6998246 7.329263 -6.058485 4.7701516 -3.1788757 1.2395498 -7.010154 5.248785 -3.861887 -1.9286902 7.3692317 -3.3365579 4.4013176 -12.946452 3.9251451 -8.652513 2.171963 -2.710466 7.479505 3.6719184 2.7336543 2.692995 -3.5839229 5.3080215 -5.5546317 3.2690053 -5.1035466 -7.3641567 -11.625205 -5.5931945 -1.8618286 2.1601088 -6.783744 2.7632725 6.7191124 -6.297635 -1.2008758 -5.439461 7.3226085 7.7703686 3.394402 0.89904344 3.5509932 1.4490994 -7.324892 10.011993 0.83021975 -8.696242 -3.9798172 6.1517386 -5.994647 -4.0037026 -4.2382336 1.7172804 5.886695 12.246849 -1.4856629 7.934755 -2.2942066 -2.1038353 -2.5136251 -1.2017272 0.4017869 1.9526187 10.6554 -0.07167142 4.1367745 5.962976 -4.0930986 -8.83405 7.7732306 -3.1363401 5.747205 8.100117 4.8256593 -0.63404757 -0.23996192 8.616655 6.6229916 5.999256 2.055422 4.4712744 -3.208387 -1.0063863 -1.6482575 -0.9926998 3.0292585 3.9356976 1.6595409	(18S)-resolvin E1 is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E1(1-).
440113	-1.344159 1.9961705 -1.2283905 -1.3125417 0.7188999 -3.9744487 -2.5351548 2.1019797 -3.5191855 2.2953541 3.5810764 -3.2938113 1.8619313 4.1645813 2.3532557 -1.1237096 2.0186577 1.022637 -4.9209375 1.2340285 -2.0683088 -1.8560796 -0.31230855 -3.6291115 0.43677673 -0.398507 0.21778119 4.1712823 -1.6942531 -1.2574474 -1.0499182 -1.519711 1.0886893 0.76923835 0.83610564 2.8547225 1.5104696 1.0285523 0.0922765 0.1987624 -0.54152954 -0.5702783 1.3681141 -2.0998142 -1.6209174 -0.53445446 4.1517735 -1.6094326 -0.85233045 2.441644 3.0818572 0.8016185 2.01102 1.5378525 -1.039124 -0.002243612 -3.293792 -2.8396704 -1.7295903 0.2629765 -1.4475461 -0.44160086 -0.64608765 0.8428154 -0.745988 0.97423744 -0.08841846 -0.09914716 0.34812292 0.2836125 1.1016378 1.1280326 -0.22621204 1.2412046 -0.98207253 -1.0581886 -2.3195453 2.8357973 2.6196618 2.707159 0.26015353 -2.0047328 0.5488087 -0.38274643 -0.6458751 -0.5502665 0.61611915 -1.2858384 2.9659276 -1.2120286 -0.028562337 -1.8595176 0.534478 -0.03304035 0.26516348 -0.054233685 0.0033747405 -0.23675013 -3.3691342 -0.5744427 -0.40917432 -1.5140284 -3.3881724 -2.0402713 1.9555833 0.8937335 -0.13583875 -1.68741 1.5608623 -0.19689545 -2.3915007 -2.4181879 -3.0005484 -1.0155857 2.1548986 -1.7180371 2.2243202 0.3154367 0.5151255 3.0321004 1.0507383 0.38097948 -1.7576799 -1.1712795 3.6966057 -3.8622603 1.599627 3.6388783 -0.15527965 0.24476707 2.717332 0.32573825 -3.287455 -0.04896518 2.5934844 1.3902054 -0.6123081 -2.2105308 2.336832 2.0975428 -1.0784223 -0.14205956 0.12811983 2.8419135 4.646087 -3.5586414 -0.19857123 0.69407976 -3.652728 0.8230833 4.340877 -2.3388476 -6.025397 0.4401028 -1.0687757 0.62207663 2.0225418 0.2272917 1.0939986 -3.3755581 -1.6971703 1.0014535 -0.5117803 -1.6245104 3.6103373 -1.1481335 3.9226954 2.031321 -1.2620043 -2.2279847 -0.1398384 0.89659953 2.6403043 -0.3285351 0.947931 -1.494461 2.683426 -0.6728146 -3.2043428 -0.27489161 3.7384725 -0.78727096 -3.4342828 -0.9732517 2.5187068 -0.4172607 -2.8871603 0.41374794 -0.7754967 0.5723376 3.3641682 -0.120958775 0.5017699 -0.61250126 -2.7001114 0.37116143 2.2620254 0.25444755 0.026111625 -0.40174043 -0.4281032 -4.929178 1.3863449 0.9062274 0.48018104 0.13547167 0.14803402 -0.47114724 3.1597261 1.0475287 -0.850699 3.2020173 1.5224254 -1.1091747 1.9356997 -0.47450817 -0.86342597 0.64503634 0.36756426 -2.2859766 0.35518813 -2.7771413 -3.473827 -0.23112464 -3.56421 1.062433 2.167249 -0.8019088 -0.95169884 -1.2797092 0.7652254 3.1674864 0.6520624 -0.8184731 -1.1033434 0.06534207 -0.9263667 -0.6991211 0.35350356 -1.1242512 -0.53999627 -1.6224865 -0.65967757 -0.64994264 0.07701239 -1.0102834 0.48003846 0.32503533 -1.9662329 2.3752787 0.9842385 2.9258785 0.95165473 0.55142546 -1.4415706 -1.3917205 2.1639795 -2.709044 -0.32605404 -2.3231745 -0.11182315 -2.1349828 -2.9579809 0.36982712 -3.493768 -0.23076326 0.598024 0.5625584 1.2762924 2.248502 0.07605228 -0.73021597 -0.26741552 3.6692739 3.8007092 -0.882928 1.9244474 2.6857948 1.0596042 -0.2389653 -4.132679 -3.0802546 -3.1212316 3.0297956 2.6895695 -1.5441916 2.1970582 -0.32798672 3.597424 1.3179433 1.0396564 0.47962692 2.8937774 -0.43914372 0.3577969 -0.853029 1.1425449 -0.584895 1.0887923 1.331237	(4-hydroxyphenyl)acetaldehyde is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.
1982	-1.0260406 1.6218535 -0.5147173 -0.37835875 -0.84251344 -1.6556088 0.7719015 -0.5036099 -0.3684988 1.6460946 3.2820954 -2.0299618 0.9975811 1.2142706 1.0172257 -1.2213781 0.9761323 -2.1399736 -4.552555 3.6582186 -2.0792882 -2.648596 -2.2130084 -1.8546978 -2.6119938 0.33032268 0.12149349 3.110419 -0.6736592 -3.6866474 -0.63967824 -0.637883 0.46611226 3.9619417 2.8818185 1.2953738 -1.2047094 1.7235625 2.2549646 0.43717107 -0.17738974 2.1897688 -0.9182861 -0.48075813 -2.0151012 -0.72965616 2.0574248 -1.1247216 -0.60682964 1.2614423 3.5142696 -1.7948723 1.2498252 2.0076532 3.5310943 0.07125125 0.57083786 -0.19958003 -1.8970987 -1.6320945 -0.17888124 -1.4146477 1.8702369 3.8929644 -2.8118439 1.4146624 0.9161627 0.5689041 0.11995341 0.50101215 0.047709912 1.7665856 -4.4697294 0.5078793 -1.0274192 0.1966789 -4.302738 0.30898458 0.39411813 1.6701976 -2.8027058 -0.9220695 -1.2160904 1.9797261 0.91276014 -1.8050297 -0.22681615 -0.3467133 2.8306067 -0.107378826 -1.9346751 0.62304544 1.2549496 2.5153162 -1.2853148 0.48075655 3.0717945 -1.420511 1.2568046 -0.67663836 2.3843002 0.6070117 -1.255323 -0.32361698 -0.66313565 -0.80569136 -0.16595857 -1.7495453 -0.34597468 4.340963 -2.182888 -1.1054206 -3.218082 0.15796079 0.26386642 -0.1720983 0.3146761 0.8270841 1.5118204 0.87253755 0.17927355 0.70876014 -1.4381254 -0.52247965 0.9788717 -3.1411324 5.07423 2.0134106 -1.00624 3.0085938 2.1910176 0.53825045 -4.1551404 4.3743067 1.736366 -0.16882372 0.701822 0.30644125 5.1208425 2.839087 -0.27539676 0.07878829 -1.2668978 1.7217667 4.166827 -3.8383102 -1.1149801 3.7406561 -2.285978 0.4993394 0.33696565 0.34239727 -3.696864 1.2598934 0.13953811 0.47887382 1.4177854 2.3947012 3.0993586 -2.5768032 -4.182706 0.17682587 -2.7141492 -0.7089655 1.2851113 -2.6565247 4.432255 3.8875744 -4.300124 0.54061174 1.3357255 2.6229625 1.4348341 1.3659643 0.21650818 -1.549607 5.0719028 3.313105 -0.28178936 -2.1519225 0.16705754 0.21910411 -0.96604544 0.44440305 1.1347637 0.6972933 -2.6041167 0.4503003 0.80970585 0.3103619 2.2154646 2.1533046 1.9595459 -2.2033396 0.4940193 0.52933717 1.3668103 -0.6187713 1.2968588 -0.3880181 -1.9365124 -0.8926924 1.7900702 3.2279932 -0.36555597 0.2492859 0.4980943 0.6984634 1.4523627 2.1852725 -0.5693929 0.18916512 -0.011383891 -0.07048336 1.2047843 2.3264606 -2.1174505 2.2651143 2.2221894 1.8294995 0.017232731 0.16486736 -1.020252 1.335263 -2.7177873 0.20037512 0.15001783 0.10546393 -1.0698699 0.83942944 1.1618538 2.9234855 -2.219936 -1.3113549 0.79307663 1.4337356 -0.050071485 -0.65032387 -1.0123572 -0.3203756 1.5886984 0.9745832 1.0401231 -1.6043614 -0.49126974 -1.4755313 1.600642 -0.9231148 -1.1275982 -0.608664 0.4129818 -0.08485865 2.3225925 0.6494536 -0.10693887 1.1995907 0.5899021 -1.8740995 -0.044310555 -0.17485377 0.08060829 -1.0815842 -2.7159436 -0.9838744 1.4727243 -0.06460133 1.360748 0.86738944 2.6739836 -0.97548056 -0.39424342 -0.42868042 3.0589583 1.2944928 2.3435912 -1.5031543 0.47945648 -0.44473845 1.1195868 -0.37560204 -1.4819766 -1.1319963 -2.2854207 1.3798226 2.5943508 -1.1715138 1.2929263 0.39958772 0.7465248 -0.3243958 3.9344623 -1.1191953 1.7808052 -2.6155195 0.7361559 -2.1459303 -1.6258488 1.6570766 1.5706989 0.81692827	Acephate is a phosphoramide that is methamidophos in which one of the hydrogens is replaced by an acetyl group. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is a mixed diacylamine, a phosphoramide, an organic thiophosphate and an organothiophosphate insecticide. It derives from a member of methamidophos.
6921809	-1.9594634 3.4091415 -0.3631259 -1.6957508 1.5888555 -6.549609 -4.251471 1.8341674 -3.5007424 1.6688194 3.8400664 -4.4060907 1.4239556 2.0411794 1.4495925 -2.007685 0.06795746 1.6332397 -6.327435 3.3384295 -4.5208445 -1.9913259 -1.3494363 -4.2717957 0.50576514 0.33925292 -0.03295362 3.8749382 -1.904355 -3.104725 -1.7065023 -2.9180212 1.5721538 1.3018785 1.2924734 1.8328665 0.9620025 2.1048274 0.32593572 2.5272176 -1.4813821 -1.1382627 0.12463957 -1.9849328 -3.155969 -1.3399196 3.3005826 0.23212455 -1.5367087 3.0851307 4.260013 0.50917655 2.3702986 1.8017365 -0.9661679 -2.7018814 -0.5217514 -4.060764 -3.8520944 -0.5680563 -1.8170094 0.32892206 1.1092561 0.7257806 -2.975136 3.2955742 -1.3262058 0.15182362 -0.52111834 1.352692 -0.52518415 3.6445997 -2.3787894 -0.8335788 -1.8431447 0.46403307 -2.8153408 1.7544177 2.2745056 7.6276584 0.48473138 -1.1770413 -0.015482195 2.1270418 -1.0099626 -1.1297619 3.7428894 -0.3318302 2.0525076 1.0520797 -0.96417105 -0.924072 -1.6184971 0.8386626 -1.3286874 0.84858227 -1.4488183 0.33802396 -5.9985237 -1.0803285 -1.1485767 -0.3177647 -4.0495415 -2.7824311 3.1243844 -1.5448658 2.933191 -3.593496 -0.034023754 1.4191027 -0.0530335 -5.1543865 -3.824678 0.27749828 5.62274 -3.3434143 5.067555 1.4454556 2.177041 4.420197 1.7891648 -1.0209846 -4.920104 0.32222855 4.154366 -4.76041 3.8792639 4.9128084 1.8140651 1.1555331 7.367636 -0.5511808 -5.3715806 2.4208946 4.3607697 1.2045974 -1.7879372 -4.7229514 2.8239086 3.879653 -2.1593728 -0.9223316 1.5852876 4.789568 7.535813 -4.1764674 0.5721202 1.4261675 -5.3072195 2.2976503 4.90475 -0.27763063 -9.205543 -0.03051208 -0.2755635 -0.45194027 4.086851 0.04265219 1.6792924 -4.8386383 -1.7644442 1.0582738 -1.2932558 -5.076639 3.3822637 -4.752414 6.0116997 1.9558345 -2.287844 -0.80074054 -3.0341742 0.8734992 3.6637192 -2.161641 2.8705106 -3.2803218 3.50875 0.81022465 -3.7108793 -5.0671797 7.437323 -0.6176658 -2.6783164 -1.0563096 4.435956 -1.0213965 -5.505353 2.2310975 0.31335497 1.2384347 7.490291 1.8369964 -0.8943274 -2.4805012 -5.8224316 1.2013747 2.2247968 0.4023113 -0.05506014 -1.0140787 -0.6747632 -7.160878 1.8009793 0.6669649 -0.20681353 0.7656188 1.929553 -0.020884097 4.514769 3.4566557 -0.6758563 5.066879 0.46545485 -0.2988596 3.8114517 1.0993787 -3.3372684 1.8703917 -0.2596945 -2.186378 1.3027859 -3.0024688 -2.8610146 -1.6018215 -6.890749 0.69643474 1.2288538 -3.3359823 -0.50910926 0.55435663 -0.42887157 4.912241 -0.20507962 -1.1386883 0.35315067 -0.078044005 1.1346128 -0.19054846 1.6065307 0.78310776 2.6980612 -2.2726834 -2.6126432 -1.0935764 -0.10209198 -3.55603 0.07469374 1.403005 -3.3970976 3.8641658 2.517696 3.4517753 0.8671995 1.2393265 -3.7031832 1.5259805 3.2157204 -6.603986 2.606285 -3.082514 -0.23188278 -2.244556 -3.0471623 0.96885395 -2.3846996 0.2817191 1.0884478 1.9228117 2.754439 1.5154989 -0.041475374 -0.50847316 0.7446456 5.9158044 7.028976 -3.2452178 3.3633466 3.087367 -1.8270309 -2.4614475 -2.9984922 -5.177363 -4.8368545 3.2576985 3.3141825 -3.1123374 2.1075861 0.7615132 3.6721277 -2.1713731 3.8652227 1.5987816 3.6241422 -3.0758507 0.93206656 -2.0994737 0.96483684 0.73732185 1.7034299 3.074985	L-tryptophanamide(1+) is the conjugate acid of L-tryptophanamide arising from protonation of the alpha-amino group; major species at pH 7.3. It is a conjugate acid of a L-tryptophanamide.
448949	-3.7434433 3.7426064 -5.1196513 -0.6789192 1.1745049 -6.627208 -4.9524794 3.37352 -4.0007935 1.7140458 3.6323054 -7.033656 1.9359438 10.675533 5.6359253 -1.8994153 4.2622952 1.0055369 -11.928297 4.737761 -5.585498 -1.5605981 1.4138263 -5.750296 0.38346812 -2.630197 -1.6327137 6.8013043 -2.710882 -3.378623 -4.409923 -0.5512882 4.982704 3.6996276 0.23002224 5.210822 0.72044945 3.3189502 0.41386926 -0.62873363 0.544312 0.9980848 -1.8021951 -5.2319613 -0.21081147 -1.3960379 9.060015 -3.3318725 0.0028952807 3.12962 5.282432 -0.64772135 3.1328185 5.4537816 -2.358929 -2.2064867 -5.4187155 -6.1628985 -5.739543 -0.32433662 -2.2506351 2.7684486 -0.75927776 -0.33959922 -2.7814662 3.1971643 -2.3117394 2.203437 -2.4296086 3.252758 2.4885533 2.159958 -2.3934503 -0.8231701 -2.673406 -2.9339135 -4.1013308 6.2116013 9.835692 9.718116 2.6466115 -5.0526967 0.15924254 1.4820132 -3.9625828 -1.3287992 2.0228257 -1.7364283 5.6357517 -1.5823231 -1.4394541 -4.868424 -1.4410852 0.6082997 1.1315788 3.4838152 -1.3017688 -1.8893646 -6.0776744 1.1993296 -3.179767 -4.1487803 -7.9468737 -3.51474 6.486373 0.026378572 2.7845368 -3.729293 0.7168905 1.0032369 -4.2840457 -4.4035993 -5.031225 -1.7289404 8.677371 -4.886343 4.983818 -0.80449057 1.801081 8.223403 3.1501477 -2.1291316 -9.417139 -3.3892496 9.413977 -5.5016766 5.2248626 4.5996933 0.16077217 3.884887 6.7927895 -2.5840821 -9.569984 1.216065 8.436459 3.171525 -2.2965438 -8.670327 1.9923909 8.333962 -4.9881377 -2.571631 0.63354886 6.252526 10.8712225 -2.3986144 -1.4995269 1.7286785 -8.173909 1.9193753 8.63685 -3.5622191 -17.38541 1.0090048 -1.1896889 -1.6474135 6.0940156 -1.0671194 -1.5744537 -8.127437 0.66041315 0.8664193 -4.623072 -3.5458338 6.297652 -5.210495 8.46761 3.7028263 -1.3617833 -4.7783895 -3.084003 -1.4621067 7.476744 -4.3069406 5.3816476 -3.3662462 4.0497155 -1.6090279 -3.7628832 1.6121862 8.380406 -1.7084317 -3.2308137 -3.1711698 5.927482 -3.3578105 -9.020128 4.406892 -0.5024664 -1.3449844 10.458645 -1.1369342 -0.6356322 -2.1318915 -9.122307 -0.058114484 5.990958 -2.764821 -2.5203047 -2.9110076 2.0212255 -12.879054 4.9874043 1.8320949 1.1290721 2.5983074 -0.24415135 -2.5006845 7.5880136 2.3153498 -3.4858315 12.389551 2.251311 2.1646135 9.002429 0.876107 -0.8910888 4.3884416 -3.147518 -2.8561416 1.8064867 -11.681236 -4.660291 -4.1070385 -8.668554 -0.33683002 7.732481 -6.6792483 4.1762495 -5.947888 2.5210145 7.4060698 3.420883 -0.4294526 -3.5693436 -0.48736012 -1.8004799 0.45075044 2.7753098 -0.6496986 4.0487714 -9.238273 -4.2042437 -0.0006554886 -0.48276246 -3.2014825 5.333213 0.8520032 -2.5181522 5.2863097 3.6018224 5.3635097 5.154937 1.0167869 -5.4588413 0.30223697 3.87676 -7.700208 2.8579438 -6.13491 0.6693922 -3.9873877 -8.275637 3.174327 -10.561499 1.1072724 -1.969399 1.4722273 2.1146276 4.247034 3.5200028 -2.3797245 0.6424619 12.379247 10.844391 -5.0442753 5.581294 6.3610744 0.7903053 -3.8710818 -9.730418 -10.548613 -7.4255595 5.8387823 4.922146 -6.035132 4.2487183 -0.61684114 7.1228485 -0.8202347 0.62450856 1.1612858 8.790255 -4.7130275 3.0769157 -1.7950749 1.9318413 2.4893224 4.0437765 2.8843582	6-bromoindirubin-3'-oxime is a member of the class of biindoles that is indirubin substituted at position 6 by a bromo group and in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a ketoxime, an organobromine compound, a member of oxindoles and a biindole.